31
Ni-A-s_001, G=-816.038180 a.u.
C       -2.803875   -2.043870   -0.015844
C       -1.577067   -2.633702   -0.046166
C       -1.293403   -0.353113    0.018187
N       -2.611431   -0.668891    0.025475
H       -3.786834   -2.488803   -0.017584
H       -1.284186   -3.670662   -0.076474
C        1.577129   -2.633671   -0.046033
C        2.803924   -2.043810   -0.015726
H        1.284271   -3.670640   -0.076262
H        3.786892   -2.488722   -0.017408
N        0.690171   -1.574479   -0.024143
N       -0.690132   -1.574494   -0.024115
N        2.611449   -0.668833    0.025490
C        1.293416   -0.353082    0.018104
C       -3.705576    0.305625    0.045353
H       -3.799553    0.787992   -0.930574
H       -4.633850   -0.216538    0.280877
H       -3.512377    1.056107    0.811719
C        3.705575    0.305706    0.045312
H        3.799720    0.787826   -0.930722
H        3.512220    1.056378    0.811450
H        4.633816   -0.216379    0.281141
Ni      -0.000004    1.098926    0.014111
C        1.211571    2.759291    0.162496
H        1.295604    2.781688    1.249748
H        2.142161    2.871889   -0.383962
C       -0.000098    3.106799   -0.455603
H       -0.000205    3.340740   -1.519333
C       -1.211630    2.759266    0.162730
H       -1.295434    2.781591    1.250001
H       -2.142339    2.871848   -0.383529

33
Ni-A-s_002, G=-892.241500 a.u.
C       -1.815842    2.709563   -0.003980
C       -2.295914    1.417324   -0.017078
C        0.031155    1.353738    0.014543
N       -0.425323    2.642411    0.015686
H       -2.340355    3.652487   -0.005399
C       -2.295892   -1.417352   -0.017085
C       -1.815800   -2.709584   -0.003997
H       -2.340300   -3.652516   -0.005424
N       -1.130321   -0.674268   -0.005294
N       -1.130330    0.674258   -0.005296
N       -0.425284   -2.642412    0.015691
C        0.031174   -1.353732    0.014546
C        0.430209    3.830281    0.031945
H        0.288700    4.405466   -0.886883
H        0.184140    4.452556    0.896030
H        1.465675    3.504196    0.102704
C        0.430266   -3.830268    0.031971
H        0.288777   -4.405462   -0.886855
H        1.465727   -3.504169    0.102740
H        0.184195   -4.452541    0.896057
C       -3.541399   -0.682966   -0.034173
H       -4.474162   -1.234424   -0.046810
C       -3.541409    0.682919   -0.034170
H       -4.474180    1.234363   -0.046802
Ni       1.504820    0.000001    0.007492
C        3.163292   -1.209558    0.172074
H        3.178287   -1.293853    1.258937
H        3.274016   -2.140553   -0.375083
C        3.512984    0.000040   -0.448737
H        3.754315    0.000069   -1.510550
C        3.163301    1.209596    0.172138
H        3.178227    1.293806    1.259008
H        3.274033    2.140631   -0.374947

15
Ni-A-s_003, G=-1284.088450 a.u.
C       -2.506136   -0.662726   -0.011218
H       -3.409865   -1.260588   -0.010335
C       -2.506103    0.662818   -0.011229
H       -3.409802    1.260725   -0.010356
Cl      -1.038717    1.627701   -0.011627
Cl      -1.038803   -1.627691   -0.011595
Ni       0.624045   -0.000044    0.005235
C        2.255062   -1.196471    0.212695
H        2.275565   -1.261003    1.301301
H        2.286263   -2.141157   -0.324083
C        2.614416    0.000047   -0.435105
H        2.867382    0.000105   -1.493580
C        2.255000    1.196477    0.212807
H        2.275469    1.260898    1.301420
H        2.286147    2.141219   -0.323876

21
Ni-A-s_004, G=-1437.707484 a.u.
C       -2.807779    1.405957    0.004697
C       -1.610101    0.696575    0.006409
C       -1.610091   -0.696575    0.006411
C       -2.807760   -1.405975    0.004702
C       -4.010507   -0.697923    0.003191
C       -4.010516    0.697888    0.003189
H       -2.797221    2.490683    0.004822
H       -2.797186   -2.490701    0.004830
H       -4.947217   -1.245437    0.002189
H       -4.947234    1.245389    0.002186
Cl      -0.090200   -1.618966    0.008510
Cl      -0.090225    1.618990    0.008502
Ni       1.555947    0.000024   -0.004559
C        3.185198    1.196978   -0.210188
H        3.207710    1.263104   -1.298541
H        3.216721    2.141111    0.327355
C        3.544209   -0.000045    0.436947
H        3.794335   -0.000070    1.496094
C        3.185116   -1.197025   -0.210225
H        3.207640   -1.263134   -1.298579
H        3.216564   -2.141171    0.327300

15
Ni-A-s_005, G=-563.346229 a.u.
C        2.473661    0.660388   -0.025794
H        3.313566    1.339704   -0.040433
C        2.473673   -0.660367   -0.025784
H        3.313592   -1.339666   -0.040409
F        1.247112   -1.297697   -0.003047
F        1.247086    1.297695   -0.003069
Ni      -0.371810   -0.000015    0.003376
C       -1.975291    1.193367    0.211896
H       -2.008432    1.261244    1.300399
H       -1.974613    2.137415   -0.327688
C       -2.346110    0.000024   -0.439866
H       -2.601694    0.000046   -1.497792
C       -1.975325   -1.193353    0.211856
H       -2.008474   -1.261268    1.300356
H       -1.974681   -2.137382   -0.327761

21
Ni-A-s_006, G=-716.972929 a.u.
C        2.592763   -1.421521    0.011067
C        1.422127   -0.691419   -0.005491
C        1.422091    0.691399   -0.005462
C        2.592691    1.421559    0.011126
C        3.792598    0.699042    0.028075
C        3.792634   -0.698944    0.028046
H        2.566828   -2.505830    0.010645
H        2.566703    2.505867    0.010751
H        4.732781    1.239862    0.041612
H        4.732844   -1.239718    0.041561
F        0.176851   -1.314352   -0.023638
F        0.176783    1.314267   -0.023578
Ni      -1.405570   -0.000091   -0.008033
C       -3.011401   -1.193730   -0.191882
H       -3.060234   -1.262536   -1.279645
H       -3.005480   -2.137364    0.348129
C       -3.372943    0.000179    0.463849
H       -3.611679    0.000307    1.525674
C       -3.011154    1.193876   -0.192109
H       -3.059929    1.262471   -1.279888
H       -3.005011    2.137614    0.347716

23
Ni-A-s_007, G=-553.007779 a.u.
N        1.027824    1.311524   -0.003099
C        2.175220    0.735940   -0.033362
H        3.113546    1.292331   -0.059666
C        2.175259   -0.735828   -0.033371
H        3.113614   -1.292168   -0.059684
N        1.027894   -1.311472   -0.003103
C        0.937549    2.767782   -0.002736
H        0.377176    3.085552   -0.887324
H        0.377614    3.085695    0.881945
H        1.925398    3.239789   -0.003667
C        0.937696   -2.767736   -0.002737
H        0.377847   -3.085679    0.881988
H        0.377271   -3.085533   -0.887281
H        1.925570   -3.239691   -0.003744
Ni      -0.443780   -0.000016    0.014864
C       -2.080658    1.202331    0.196500
H       -2.088950    1.279528    1.284944
H       -2.157156    2.141240   -0.343998
C       -2.455218   -0.000056   -0.426411
H       -2.715659   -0.000065   -1.483612
C       -2.080599   -1.202425    0.196509
H       -2.088910   -1.279625    1.284953
H       -2.157054   -2.141337   -0.343989

29
Ni-A-s_008, G=-781.664399 a.u.
C       -2.649458    0.051769    0.017317
C       -3.487300    1.163861    0.008634
C       -2.911611    2.431871   -0.014174
C       -1.522289    2.544326   -0.023926
C       -0.740285    1.388258   -0.010877
N       -1.309650    0.153849    0.007420
H       -3.530947    3.323173   -0.023655
H       -3.054812   -0.951607    0.032468
H       -4.563060    1.028034    0.018285
H       -1.059404    3.523592   -0.040342
C        0.738472    1.389221   -0.010897
C        1.518968    2.546304   -0.024280
N        1.309445    0.155558    0.007663
C        2.908436    2.435663   -0.014535
H        1.054807    3.524962   -0.040997
C        2.649384    0.055231    0.017568
C        3.485777    1.168412    0.008601
H        3.526609    3.327770   -0.024285
H        3.056049   -0.947610    0.032971
H        4.561713    1.033989    0.018274
Ni       0.000832   -1.300481    0.008447
C       -1.201063   -2.941932    0.188129
H       -1.283499   -2.969636    1.275323
H       -2.135215   -3.027768   -0.359862
C        0.002292   -3.304636   -0.438416
H        0.002718   -3.552190   -1.498670
C        1.204848   -2.940382    0.188723
H        1.286740   -2.967854    1.275964
H        2.139403   -3.025027   -0.358764

31
Ni-A-s_009, G=-857.884402 a.u.
C        0.917320   -3.449852   -0.006957
C        2.155331   -2.836313    0.006005
C        2.230456   -1.424279    0.010700
C        1.008487   -0.715695    0.002009
C       -0.247477   -2.660945   -0.012805
C        3.460649   -0.682415    0.021801
C        1.008487    0.715696    0.002009
C        2.230455    1.424281    0.010701
C        3.460649    0.682417    0.021801
C        2.155330    2.836314    0.006005
H        3.067910    3.425550    0.012056
C        0.917319    3.449853   -0.006954
C       -0.247478    2.660945   -0.012804
H        4.397246   -1.231800    0.029277
H        0.825006   -4.530328   -0.011676
H        3.067912   -3.425548    0.012055
H       -1.228106   -3.121266   -0.020964
H        4.397245    1.231802    0.029277
H        0.825005    4.530329   -0.011672
H       -1.228107    3.121265   -0.020961
N       -0.210389    1.328417   -0.008345
N       -0.210389   -1.328416   -0.008344
Ni      -1.663326   -0.000001   -0.007800
C       -3.299912   -1.203300   -0.187251
H       -3.328713   -1.285411   -1.274382
H       -3.379147   -2.138290    0.360367
C       -3.663249    0.000001    0.440443
H       -3.908461    0.000005    1.501247
C       -3.299925    1.203297   -0.187262
H       -3.328704    1.285387   -1.274395
H       -3.379172    2.138296    0.360339

29
Ni-A-s_010, G=-706.589599 a.u.
C        2.598597    1.440738    0.053315
C        1.324042    0.752270   -0.023602
C        3.748298    0.725641    0.120067
C        1.324048   -0.752249   -0.023627
C        2.598603   -1.440713    0.053311
C        3.748302   -0.725612    0.120074
H        4.701543    1.241311    0.184224
H        4.701549   -1.241277    0.184243
N        0.141920   -1.297606   -0.099534
N        0.141910    1.297612   -0.099503
H        2.629282    2.522360    0.075017
H        2.629285   -2.522335    0.075029
C       -0.053503    2.742476   -0.150786
H       -0.825442    2.961009   -0.892131
H       -0.416915    3.089403    0.823685
H        0.849640    3.296327   -0.412726
C       -0.053440   -2.742482   -0.150832
H       -0.416351   -3.089528    0.823787
H       -0.825715   -2.961004   -0.891823
H        0.849618   -3.296242   -0.413265
Ni      -1.305495   -0.000008   -0.034599
C       -2.958446   -1.202974   -0.075045
H       -3.054367   -1.279096   -1.159417
H       -2.994589   -2.141268    0.470022
C       -3.278384    0.000018    0.574842
H       -3.449261    0.000087    1.650196
C       -2.958481    1.202929   -0.075208
H       -3.054376    1.278893   -1.159593
H       -2.994656    2.141299    0.469725

27
Ni-A-s_011, G=-780.364762 a.u.
C        2.262815    1.462948    0.021379
C        1.042226    0.704065   -0.015663
C        3.426048    0.747619    0.053491
C        1.042202   -0.704070   -0.015663
C        2.262758   -1.463002    0.021382
C        3.426019   -0.747718    0.053490
C        1.769738   -2.852419    0.009737
H        2.364990   -3.754670    0.027458
C        0.410718   -2.780459   -0.028462
H        4.397277    1.233907    0.080486
H        4.397230   -1.234043    0.080485
H       -0.310425   -3.585000   -0.047759
N       -0.048788   -1.415480   -0.045679
C        0.410829    2.780478   -0.028466
H       -0.310282    3.585049   -0.047763
N       -0.048736    1.415517   -0.045675
C        1.769851    2.852384    0.009737
H        2.365138    3.754612    0.027457
Ni      -1.544440    0.000022   -0.035267
C       -3.178420   -1.200957   -0.150082
H       -3.222339   -1.277186   -1.237560
H       -3.209885   -2.140811    0.393087
C       -3.527651    0.000009    0.491985
H       -3.744547   -0.000001    1.558681
C       -3.178447    1.200989   -0.150064
H       -3.222348    1.277225   -1.237542
H       -3.209936    2.140838    0.393112

29
Ni-A-s_012, G=-819.347370 a.u.
C       -3.369431   -1.278214    0.010907
C       -2.014841   -1.630112    0.004355
C       -0.923498   -0.696341   -0.002176
C       -3.949594    0.000022    0.013089
C       -0.923488    0.696343   -0.002181
C       -3.369413    1.278250    0.010932
C       -2.014819    1.630129    0.004377
H       -4.076149   -2.107338    0.015223
H       -5.037618    0.000029    0.018251
H       -4.076120    2.107383    0.015247
C       -0.012430    2.675099   -0.001741
H        0.790653    3.401715   -0.003426
C       -1.374736    2.913340    0.004140
H       -1.862255    3.879212    0.007785
N        0.272736    1.327336   -0.006138
C       -1.374776   -2.913332    0.004169
H       -1.862309   -3.879197    0.007857
C       -0.012467   -2.675110   -0.001801
H        0.790608   -3.401736   -0.003506
N        0.272716   -1.327350   -0.006134
Ni       1.711573   -0.000029   -0.004946
C        3.336313    1.210433   -0.194541
H        3.370169    1.300452   -1.280079
H        3.401635    2.143468    0.357472
C        3.688784    0.000044    0.430832
H        3.915512    0.000092    1.496391
C        3.336343   -1.210418   -0.194445
H        3.370275   -1.300549   -1.279972
H        3.401709   -2.143398    0.357658

31
Ni-A-s_013, G=-745.486523 a.u.
C       -3.618413   -1.239380    0.031688
C       -2.263694   -1.554366    0.006051
C       -1.097408   -0.743342   -0.007329
C       -4.255591    0.000051    0.045594
C       -1.097381    0.743324   -0.007160
C       -3.618329    1.239463    0.034168
C       -2.263599    1.554401    0.008459
H       -4.278406   -2.106127    0.042116
H       -5.342304    0.000068    0.065810
H       -4.278252    2.106234    0.046723
N        0.130248    1.271042   -0.026914
N        0.130213   -1.271107   -0.025776
C        0.276960   -2.719006   -0.053560
H       -0.152585   -3.193644    0.842045
H       -0.212371   -3.164143   -0.933011
H        1.332886   -2.975722   -0.095391
H       -2.068564   -2.619835   -0.000385
H       -2.068388    2.619867    0.004202
C        0.277032    2.718920   -0.055531
H       -0.215272    3.163820   -0.933419
H       -0.149388    3.193883    0.841414
H        1.332833    2.975534   -0.101065
Ni       1.555416   -0.000035   -0.006776
C        3.213960    1.210220   -0.160514
H        3.284213    1.301115   -1.244242
H        3.290549    2.139579    0.395894
C        3.538517    0.000096    0.473625
H        3.737696    0.000186    1.544767
C        3.214132   -1.210168   -0.160327
H        3.284319   -1.301190   -1.244050
H        3.291028   -2.139456    0.396157

31
Ni-A-s_014, G=-632.743494 a.u.
C        0.663296    2.095285   -0.000100
H        1.244720    3.016294    0.000060
C       -0.663172    2.095323   -0.000102
H       -1.244542    3.016366    0.000054
N        1.405229    0.846548    0.005474
N       -1.405177    0.846629    0.005475
C        2.293333    0.804396   -1.196528
H        2.980784    1.660255   -1.196539
H        2.873808   -0.119190   -1.179540
H        1.683687    0.835138   -2.101547
C       -2.293305    0.804537   -1.196511
H       -2.873832   -0.119016   -1.179519
H       -2.980707    1.660436   -1.196504
H       -1.683674    0.835250   -2.101541
C        2.243305    0.788771    1.242887
H        2.822368   -0.135794    1.238385
H        2.931221    1.643526    1.281927
H        1.596791    0.808593    2.122075
C       -2.243233    0.788891    1.242903
H       -2.931100    1.643684    1.281962
H       -2.822348   -0.135642    1.238405
H       -1.596701    0.808671    2.122079
Ni      -0.000014   -0.601199   -0.016409
C        1.203532   -2.247039   -0.211516
H        1.277575   -2.278144   -1.299173
H        2.142982   -2.337650    0.326422
C       -0.000089   -2.607113    0.417568
H       -0.000107   -2.862423    1.476225
C       -1.203675   -2.246962   -0.211535
H       -1.277697   -2.278048   -1.299194
H       -2.143142   -2.337509    0.326383

37
Ni-A-s_015, G=-786.350682 a.u.
C        2.609230    1.393371   -0.006779
C        1.394315    0.697881   -0.002599
C        1.394314   -0.697882   -0.002599
C        2.609229   -1.393373   -0.006780
C        3.815715   -0.698292   -0.013728
C        3.815715    0.698290   -0.013727
H        2.620062    2.478474   -0.004300
H        2.620060   -2.478476   -0.004301
H        4.752566   -1.246238   -0.018320
H        4.752567    1.246235   -0.018319
C       -0.019949   -2.215496    1.263047
H       -0.989893   -2.713962    1.271238
H        0.770323   -2.972685    1.320625
H        0.056963   -1.556871    2.130354
C       -0.019944    2.215516    1.263030
H       -0.989890    2.713978    1.271217
H        0.056974    1.556905    2.130347
H        0.770324    2.972709    1.320591
N        0.103589   -1.404848    0.011220
N        0.103590    1.404848    0.011216
C       -0.010428    2.300607   -1.181440
H       -0.978850    2.801293   -1.159455
H        0.779699    3.059446   -1.182414
H        0.070504    1.703490   -2.091945
C       -0.010425   -2.300625   -1.181422
H        0.779700   -3.059467   -1.182379
H       -0.978848   -2.801308   -1.159434
H        0.070514   -1.703522   -2.091936
Ni      -1.333665    0.000002   -0.023568
C       -2.988447   -1.202401   -0.222060
H       -3.023390   -1.271854   -1.309765
H       -3.083469   -2.143453    0.312103
C       -3.344270   -0.000010    0.409934
H       -3.596337   -0.000026    1.469385
C       -2.988448    1.202403   -0.222024
H       -3.023401    1.271890   -1.309727
H       -3.083473    2.143438    0.312169

15
Ni-A-s_016, G=-514.146176 a.u.
C        2.351488   -0.759805   -0.045422
H        3.271018   -1.354790   -0.083172
C        2.351451    0.759879   -0.045513
H        3.270956    1.354899   -0.083309
O        1.242526   -1.286860   -0.000292
O        1.242466    1.286879   -0.000378
Ni      -0.282095   -0.000051    0.028411
C       -1.905740    1.196894    0.189317
H       -1.920230    1.269303    1.278511
H       -1.917432    2.139505   -0.351012
C       -2.278562    0.000077   -0.448991
H       -2.524968    0.000163   -1.509282
C       -1.905761   -1.196868    0.189140
H       -1.920398   -1.269503    1.278316
H       -1.917482   -2.139378   -0.351368

21
Ni-A-s_017, G=-667.753396 a.u.
C        2.547836   -1.473696    0.018964
C        1.293282   -0.766152   -0.011588
C        1.293195    0.766097   -0.011525
C        2.547665    1.473781    0.019150
C        3.687031    0.733689    0.044948
C        3.687116   -0.733477    0.044856
H        2.544018   -2.558395    0.019466
H        2.543726    2.558480    0.019773
H        4.652025    1.231497    0.067219
H        4.652168   -1.231175    0.067074
O        0.164947   -1.293842   -0.040674
O        0.164796    1.293656   -0.040646
Ni      -1.316330   -0.000190   -0.035207
C       -2.943591   -1.198515   -0.157957
H       -2.980738   -1.273705   -1.246202
H       -2.949382   -2.139798    0.384108
C       -3.301435    0.000367    0.484575
H       -3.522015    0.000637    1.550569
C       -2.943099    1.198807   -0.158450
H       -2.980106    1.273537   -1.246730
H       -2.948398    2.140318    0.383223

23
Ni-A-s_018, G=-706.701360 a.u.
C        3.504086   -1.249770   -0.010165
C        2.150577   -1.572294   -0.003137
C        1.011812   -0.739120   -0.001041
C        4.126962    0.000047   -0.013803
C        1.011782    0.739083   -0.001070
C        3.504034    1.249838   -0.010198
C        2.150510    1.572305   -0.003179
H        4.175589   -2.106763   -0.012924
H        5.213959    0.000070   -0.019287
H        4.175499    2.106859   -0.012979
H        1.897587   -2.629951   -0.000464
H        1.897476    2.629950   -0.000533
O       -0.159127   -1.279435    0.001588
O       -0.159183    1.279346    0.001530
Ni      -1.558095   -0.000079    0.006059
C       -3.179501    1.208493    0.196965
H       -3.220400    1.296252    1.282365
H       -3.211948    2.143341   -0.354368
C       -3.529549    0.000163   -0.434748
H       -3.747437    0.000277   -1.502123
C       -3.179720   -1.208358    0.196762
H       -3.220712   -1.296305    1.282144
H       -3.212426   -2.143106   -0.354729

23
Ni-A-s_019, G=-593.898536 a.u.
C       -2.196325    0.664474   -0.258038
H       -3.071373    1.284295   -0.408827
C       -2.196327   -0.664467   -0.258038
H       -3.071377   -1.284286   -0.408828
O       -0.976200    1.315933   -0.131440
C       -1.043741   -2.672928    0.383079
H       -1.749312   -3.245134   -0.224671
H       -0.044484   -3.090812    0.284665
H       -1.356703   -2.657742    1.430235
C       -1.043731    2.672929    0.383082
H       -1.749318    3.245134   -0.224651
H       -1.356670    2.657740    1.430245
H       -0.044478    3.090818    0.284646
O       -0.976204   -1.315930   -0.131439
Ni       0.523836   -0.000000   -0.039559
C        2.143364   -1.197276    0.174791
H        2.184063   -1.271279    1.262201
H        2.187739   -2.136480   -0.370320
C        2.508798   -0.000005   -0.467813
H        2.759498   -0.000008   -1.526943
C        2.143367    1.197271    0.174785
H        2.184069    1.271281    1.262193
H        2.187742    2.136471   -0.370333

25
Ni-A-s_020, G=-745.108164 a.u.
C        1.670055    0.717331    0.010687
C        2.599731    1.712774    0.022716
C        1.885426    2.957293    0.009312
C        0.563109    2.669848   -0.009904
O        0.395694    1.288944   -0.009817
H        3.672443    1.583157    0.039196
H        2.319114    3.947267    0.013577
H       -0.344297    3.250169   -0.025802
C        1.670060   -0.717319    0.010682
C        2.599746   -1.712754    0.022665
O        0.395703   -1.288944   -0.009779
C        1.885451   -2.957280    0.009311
H        3.672458   -1.583127    0.039103
C        0.563132   -2.669845   -0.009906
H        2.319147   -3.947250    0.013577
H       -0.344270   -3.250175   -0.025792
Ni      -1.139004   -0.000006   -0.008212
C       -2.757545   -1.196818   -0.198193
H       -2.800002   -1.270350   -1.285598
H       -2.792449   -2.136960    0.346162
C       -3.119235   -0.000001    0.448035
H       -3.363035    0.000015    1.508760
C       -2.757549    1.196798   -0.198229
H       -2.800004    1.270297   -1.285636
H       -2.792456    2.136956    0.346098

27
Ni-A-s_021, G=-821.312373 a.u.
C        0.444155    2.783015   -0.007040
C        1.797297    2.794908    0.006281
C        2.261238    1.415457    0.010165
C        1.085057    0.681432   -0.002152
C        3.485567    0.697834    0.023040
C        1.084942   -0.681416   -0.002183
C        2.260953   -1.415701    0.010077
C        3.485430   -0.698331    0.023001
C        1.796719   -2.795058    0.005994
H        2.404057   -3.689999    0.012536
C        0.443579   -2.782902   -0.006997
H        4.430369    1.230877    0.033025
H       -0.314783    3.548369   -0.014999
H        2.404814    3.689726    0.012990
H        4.430124   -1.231565    0.032932
H       -0.315535   -3.548081   -0.014844
O       -0.045124    1.455278   -0.013071
O       -0.045405   -1.455039   -0.013108
Ni      -1.590877   -0.000153   -0.012998
C       -3.208638   -1.194884   -0.190887
H       -3.258219   -1.264458   -1.278295
H       -3.220594   -2.137224    0.350356
C       -3.563768    0.000551    0.463136
H       -3.800524    0.000958    1.525369
C       -3.208160    1.195349   -0.191678
H       -3.257477    1.264162   -1.279145
H       -3.219676    2.138072    0.348903

29
Ni-A-s_022, G=-747.512827 a.u.
C       -2.572784    1.404729    0.097784
C       -1.381598    0.700496   -0.022391
C       -1.381599   -0.700496   -0.022392
C       -2.572785   -1.404728    0.097780
C       -3.773749   -0.695395    0.217130
C       -3.773749    0.695397    0.217132
H       -2.583833    2.487781    0.102990
H       -2.583836   -2.487780    0.102982
H       -4.704859   -1.243820    0.312465
H       -4.704858    1.243823    0.312469
O       -0.121861    1.293271   -0.147634
O       -0.121862   -1.293271   -0.147636
C       -0.069638   -2.726590   -0.342238
H        0.970893   -2.968586   -0.541486
H       -0.411446   -3.235872    0.562485
H       -0.689261   -2.999472   -1.199826
C       -0.069637    2.726589   -0.342241
H        0.970893    2.968583   -0.541498
H       -0.689266    2.999469   -1.199825
H       -0.411437    3.235874    0.562482
Ni       1.379771   -0.000001   -0.006739
C        3.015271    1.196758   -0.006435
H        3.196062    1.269866   -1.079609
H        2.991877    2.135862    0.539964
C        3.293443    0.000002    0.678325
H        3.406623    0.000002    1.760777
C        3.015274   -1.196756   -0.006434
H        3.196065   -1.269864   -1.079608
H        2.991884   -2.135860    0.539966

25
Ni-A-s_023, G=-1202.338946 a.u.
C        3.396228    0.691180   -0.017347
C        1.939798    0.758050   -0.001450
C        1.939804   -0.758039   -0.001449
C        3.396233   -0.691158   -0.017336
H        4.176063   -1.443382   -0.027537
H        4.176052    1.443409   -0.027556
P        0.482401   -1.583218    0.001406
P        0.482390    1.583219    0.001413
C        0.669340   -3.415400   -0.006998
H        0.179637   -3.841788    0.873920
H        0.197553   -3.830925   -0.902851
H        1.727085   -3.690461    0.002261
C        0.669317    3.415402   -0.007004
H        0.197661    3.830907   -0.902935
H        0.179480    3.841803    0.873833
H        1.727058    3.690469    0.002409
Ni      -1.136549   -0.000007    0.005354
C       -2.801415    1.207258    0.200032
H       -2.799264    1.276840    1.287900
H       -2.888490    2.146960   -0.336751
C       -3.147702    0.000001   -0.430963
H       -3.394664    0.000007   -1.491038
C       -2.801419   -1.207264    0.200020
H       -2.799275   -1.276860    1.287887
H       -2.888496   -2.146959   -0.336774

31
Ni-A-s_024, G=-1206.022070 a.u.
C       -0.670224   -2.306227    0.031403
H       -1.234175   -3.239626    0.048677
C        0.670167   -2.306244    0.031402
H        1.234096   -3.239656    0.048674
P       -1.572889   -0.709691    0.005741
P        1.572867   -0.709727    0.005742
C        2.697809   -0.834408   -1.449391
H        3.347250    0.045964   -1.481336
H        3.322782   -1.731308   -1.386668
H        2.113601   -0.869147   -2.373185
C        2.708576   -0.798865    1.455107
H        3.328055   -1.700894    1.413723
H        3.362208    0.078835    1.456919
H        2.130843   -0.802848    2.383556
C       -2.697830   -0.834354   -1.449395
H       -3.322828   -1.731235   -1.386666
H       -3.347245    0.046037   -1.481351
H       -2.113619   -0.869118   -2.373187
C       -2.708606   -0.798802    1.455101
H       -3.362262    0.078881    1.456870
H       -3.328061   -1.700849    1.413748
H       -2.130882   -0.802731    2.383555
Ni       0.000006    0.858796   -0.007001
C       -1.214640    2.520149   -0.208001
H       -1.292213    2.504703   -1.295779
H       -2.149734    2.648733    0.328515
C        0.000054    2.877509    0.404216
H        0.000067    3.142824    1.460509
C        1.214723    2.520099   -0.208017
H        1.292275    2.504640   -1.295798
H        2.149832    2.648647    0.328482

37
Ni-A-s_025, G=-1359.633690 a.u.
C        2.850888   -1.397335   -0.013724
C        1.631050   -0.705051   -0.005349
C        1.631064    0.705032   -0.005300
C        2.850917    1.397290   -0.013616
C        4.057586    0.698848   -0.020954
C        4.057572   -0.698918   -0.021011
H        2.866950   -2.483999   -0.014405
H        2.867003    2.483954   -0.014221
H        4.997200    1.242956   -0.026838
H        4.997174   -1.243045   -0.026939
C        0.050321    2.710383   -1.444445
H       -0.857880    3.320719   -1.451872
H        0.921116    3.372555   -1.403900
H        0.087324    2.131191   -2.371333
C        0.050304   -2.710656   -1.444203
H       -0.857927   -3.320949   -1.451543
H        0.087377   -2.131659   -2.371211
H        0.921061   -3.372867   -1.403482
C        0.058674   -2.699178    1.462135
H       -0.852071   -3.305616    1.483325
H        0.925517   -3.366162    1.417474
H        0.109021   -2.113719    2.384509
C        0.058785    2.699494    1.461891
H        0.925621    3.366473    1.417045
H       -0.851960    3.305934    1.482996
H        0.109176    2.114234    2.384389
P        0.007093    1.571153    0.004623
P        0.007061   -1.571135    0.004628
Ni      -1.552610    0.000014    0.001691
C       -3.215563    1.215231    0.187419
H       -3.210807    1.293511    1.275239
H       -3.340908    2.149864   -0.350705
C       -3.567515    0.000039   -0.427072
H       -3.822271    0.000142   -1.486034
C       -3.215470   -1.215274    0.187167
H       -3.210846   -1.293834    1.274967
H       -3.340750   -2.149780   -0.351194

15
Ni-A-s_026, G=-1160.095081 a.u.
C        2.397200   -0.722005    0.155527
C        2.397130    0.722152    0.155585
S        1.030230   -1.627168   -0.052627
S        1.030083    1.627193   -0.052592
H        3.346429   -1.238859    0.295461
H        3.346309    1.239086    0.295568
Ni      -0.540088   -0.000065   -0.101934
C       -2.208077   -1.203358   -0.107916
H       -2.273063   -1.267229   -1.196455
H       -2.229146   -2.148662    0.426487
C       -2.518422    0.000058    0.548835
H       -2.690036    0.000149    1.623572
C       -2.208010    1.203346   -0.108106
H       -2.272952    1.267038   -1.196658
H       -2.229026    2.148741    0.426139

21
Ni-A-s_027, G=-1313.699331 a.u.
C        1.499626    0.742432   -0.037505
C        1.499624   -0.742432   -0.037504
C        2.748178   -1.429002    0.093637
C        3.911457   -0.720154    0.206862
C        3.911460    0.720147    0.206856
C        2.748183    1.428998    0.093628
H        2.746860   -2.513780    0.098505
H        4.857355   -1.244437    0.301987
H        4.857359    1.244428    0.301978
H        2.746869    2.513776    0.098490
S        0.070022    1.615534   -0.211486
S        0.070018   -1.615530   -0.211487
Ni      -1.473580    0.000004   -0.109716
C       -3.133371   -1.205417    0.047949
H       -3.304900   -1.271222   -1.028535
H       -3.102954   -2.149214    0.583948
C       -3.374771   -0.000009    0.729961
H       -3.435173   -0.000018    1.816658
C       -3.133378    1.205412    0.047969
H       -3.304909    1.271235   -1.028514
H       -3.102965    2.149200    0.583984

23
Ni-A-s_028, G=-1352.644398 a.u.
C       -3.806936    1.244895    0.003650
C       -2.446111    1.545928    0.000137
C       -1.294917    0.729716   -0.006947
C       -4.434300    0.000029    0.004768
C       -1.294931   -0.729725   -0.006942
C       -3.806962   -1.244850    0.003560
C       -2.446144   -1.545912    0.000054
H       -4.466307    2.110421    0.006565
H       -5.521638    0.000040    0.007977
H       -4.466352   -2.110362    0.006398
H       -2.219699    2.609715    0.001555
H       -2.219755   -2.609704    0.001408
S        0.211916    1.584798   -0.019604
S        0.211881   -1.584845   -0.019505
Ni       1.737747   -0.000042   -0.001567
C        3.382852   -1.213353    0.217820
H        3.394752   -1.296263    1.303811
H        3.460475   -2.148257   -0.328983
C        3.728645    0.000080   -0.406289
H        3.962554    0.000114   -1.470100
C        3.382717    1.213446    0.217865
H        3.394598    1.296323    1.303858
H        3.460216    2.148377   -0.328909

23
Ni-A-s_029, G=-1239.883669 a.u.
C        2.330131    0.667926   -0.297615
C        2.330314   -0.667247   -0.297595
S        0.825950    1.619477   -0.432555
S        0.826399   -1.619205   -0.432543
C        0.941290    2.691612    1.056879
H        1.839594    3.307321    0.973612
H        0.061731    3.338634    1.043594
H        0.963667    2.095600    1.969844
C        0.942135   -2.691505    1.056735
H        0.964375   -2.095618    1.969785
H        0.062772   -3.338793    1.043403
H        1.840621   -3.306930    0.973333
H        3.256315    1.237764   -0.306022
H        3.256655   -1.236830   -0.305975
Ni      -0.731882   -0.000081   -0.136892
C       -2.352392    1.204156    0.228946
H       -2.256192    1.273862    1.313208
H       -2.483637    2.143952   -0.299709
C       -2.770431   -0.000411   -0.363463
H       -3.126079   -0.000525   -1.392274
C       -2.352034   -1.204781    0.229085
H       -2.255783   -1.274324    1.313353
H       -2.483000   -2.144681   -0.299453

29
Ni-A-s_030, G=-1393.497377 a.u.
C       -1.586717    0.701935   -0.188382
C       -1.586716   -0.701938   -0.188383
C       -2.798824   -1.398918   -0.249307
C       -4.004507   -0.698309   -0.277057
C       -4.004508    0.698302   -0.277057
C       -2.798826    1.398913   -0.249307
H       -2.798588   -2.484362   -0.283979
H       -4.941534   -1.244497   -0.319515
H       -4.941536    1.244488   -0.319515
H       -2.798592    2.484357   -0.283980
S       -0.044505    1.636022   -0.196951
S       -0.044503   -1.636023   -0.196948
C       -0.012757    2.323154    1.511254
H       -0.027498    1.526235    2.255904
H        0.906820    2.906063    1.598046
H       -0.872900    2.982910    1.640085
C       -0.012749   -2.323140    1.511263
H       -0.872892   -2.982896    1.640102
H        0.906829   -2.906047    1.598057
H       -0.027490   -1.526215    2.255906
Ni       1.507428    0.000001   -0.211798
C        3.145732    1.206443   -0.490315
H        3.079769    1.280651   -1.576039
H        3.262807    2.147397    0.039560
C        3.537412   -0.000003    0.115705
H        3.858772   -0.000005    1.156031
C        3.145728   -1.206446   -0.490318
H        3.079763   -1.280651   -1.576041
H        3.262800   -2.147402    0.039555

15
Ni-A-s_031, G=-923.718663 a.u.
C        2.580634   -0.096335   -0.023203
H        3.599007   -0.462412   -0.032708
C        2.248808    1.183662   -0.029201
H        2.908449    2.040877   -0.043600
F        0.918455    1.549136   -0.014469
Cl       1.347501   -1.346975    0.003109
Ni      -0.522646    0.062176    0.005552
C       -2.211615    1.156380    0.233759
H       -2.231060    1.196585    1.323892
H       -2.278273    2.110205   -0.283656
C       -2.501823   -0.041824   -0.440406
H       -2.755212   -0.035224   -1.498785
C       -2.060465   -1.227614    0.185506
H       -2.095636   -1.321175    1.271784
H       -2.020034   -2.159030   -0.373747

15
Ni-A-s_032, G=-861.978731 a.u.
C       -2.484017   -0.170604    0.018126
H       -3.518123   -0.507400    0.020985
C       -2.259711    1.138559    0.040488
H       -2.924689    1.988430    0.057190
F       -0.913163    1.570795    0.034379
S       -1.226136   -1.400064   -0.018041
Ni       0.441015    0.061462   -0.008680
C        2.206824    1.166352   -0.263509
H        2.199088    1.177901   -1.352932
H        2.347319    2.126009    0.225740
C        2.412974   -0.023299    0.435581
H        2.640198    0.011261    1.499919
C        1.931041   -1.232284   -0.142457
H        2.014490   -1.390614   -1.217300
H        1.887264   -2.135008    0.459321

19
Ni-A-s_033, G=-901.618819 a.u.
C       -2.340902    0.640896   -0.206509
H       -3.416875    0.572947   -0.333981
C       -1.776621    1.798334    0.104671
H       -2.238014    2.762901    0.271370
F       -0.401996    1.874952    0.253589
S       -1.359779   -0.812170   -0.544980
C       -1.847395   -1.917359    0.846665
H       -1.274634   -2.838833    0.720464
H       -1.625013   -1.456628    1.809439
H       -2.912460   -2.140496    0.756442
Ni       0.657899    0.125009   -0.046119
C        2.580486    0.873811    0.063355
H        2.654699    1.152816   -0.988722
H        2.822337    1.649313    0.785001
C        2.553019   -0.469847    0.443650
H        2.720767   -0.747362    1.482685
C        1.917544   -1.375783   -0.442775
H        2.031286   -1.254447   -1.520818
H        1.674379   -2.380627   -0.107492

19
Ni-A-s_034, G=-533.581112 a.u.
C       -2.311531   -0.186223   -0.041068
H       -3.371208    0.070199   -0.070682
C       -1.848354   -1.596852   -0.044989
H       -2.560600   -2.429091   -0.083801
N       -1.369030    0.687869   -0.001036
O       -0.635145   -1.812688   -0.004161
C       -1.690187    2.110733    0.008139
H       -1.236974    2.561571    0.896649
H       -1.230690    2.573542   -0.871068
H       -2.769080    2.292178    0.004590
Ni       0.422366   -0.130554    0.020257
C        2.300740   -0.915264    0.214726
H        2.291635   -0.969528    1.304763
H        2.557207   -1.833390   -0.305651
C        2.376439    0.321620   -0.436362
H        2.630339    0.362386   -1.494199
C        1.714380    1.411053    0.170558
H        1.727153    1.516335    1.256913
H        1.551431    2.327337   -0.390181

23
Ni-A-s_035, G=-839.599261 a.u.
C       -1.990144    1.343325    0.094151
H       -2.963880    1.815260    0.187935
C       -0.794502    2.176296    0.068167
H       -0.909650    3.262161    0.105078
N        0.388412    1.656362   -0.002404
C       -3.208386   -1.312647    0.031160
H       -3.260576   -1.965457   -0.846330
H       -3.178452   -1.945554    0.924978
H       -4.095479   -0.674988    0.065877
C        1.545889    2.549373   -0.041366
H        2.175100    2.364976    0.834765
H        2.137918    2.334183   -0.936261
H        1.245278    3.602482   -0.053458
P       -1.684302   -0.297507   -0.048459
Ni       0.551191   -0.322134   -0.038023
C        2.603876   -0.581758   -0.108663
H        2.691422   -0.502624   -1.193387
H        3.280119    0.037937    0.471666
C        2.002507   -1.707787    0.469138
H        2.135629   -1.900509    1.532311
C        0.937495   -2.318566   -0.220549
H        0.945218   -2.359589   -1.310926
H        0.329226   -3.069870    0.273874

19
Ni-A-s_036, G=-856.551388 a.u.
C        2.335162   -0.859133    0.081505
H        3.322237   -1.312748    0.158777
C        2.228854    0.594522    0.066163
H        3.136343    1.199037    0.112309
N        1.059431    1.138759   -0.004181
C        0.961736    2.595870   -0.028665
H        0.404670    2.894249   -0.922494
H        0.390531    2.923396    0.845882
H        1.944902    3.076255   -0.027801
S        0.994688   -1.803838   -0.015593
Ni      -0.485846   -0.071073   -0.037939
C       -2.176387   -1.197536   -0.193036
H       -2.197052   -1.250960   -1.283347
H       -2.270627   -2.146602    0.326838
C       -2.495977    0.005732    0.461957
H       -2.736592   -0.005498    1.523578
C       -2.100335    1.205670   -0.148212
H       -2.107218    1.292912   -1.236166
H       -2.132839    2.139355    0.405194

19
Ni-A-s_037, G=-918.757073 a.u.
C        2.479055   -0.638454    0.065954
H        3.440609   -1.120993    0.020954
C        2.161696    0.676347    0.007500
H        3.001280    1.377312    0.009002
N        0.910745    1.184110   -0.070812
C        0.764291    2.627974   -0.019893
H        0.075298    2.981790   -0.796871
H        0.372663    2.974722    0.949507
H        1.728222    3.131282   -0.182328
Cl       1.083952   -1.756320    0.047904
Ni      -0.501853   -0.065032   -0.032288
C       -2.180328   -1.260685   -0.327956
H       -2.223927   -1.200949   -1.414719
H       -2.245606   -2.258222    0.096887
C       -2.458294   -0.138955    0.460135
H       -2.654700   -0.263474    1.523919
C       -2.089148    1.135806   -0.042163
H       -2.209670    1.359185   -1.102330
H       -2.098334    1.996712    0.619894

19
Ni-A-s_038, G=-558.382658 a.u.
C        2.054554   -1.453814    0.144320
H        2.709979   -2.306822    0.112078
C        2.256925   -0.127523    0.035361
H        3.284190    0.241034    0.075741
N        1.237246    0.755744   -0.145026
C        1.534087    2.168704   -0.029904
H        0.877131    2.750903   -0.685469
H        1.404282    2.555115    0.995860
H        2.571326    2.381393   -0.330544
F        0.678646   -1.827338    0.066388
Ni      -0.420160   -0.107782   -0.056653
C       -2.312591   -0.929796   -0.344868
H       -2.365306   -0.814545   -1.426912
H       -2.558364   -1.914105    0.043498
C       -2.329147    0.185812    0.495171
H       -2.520255    0.057318    1.559581
C       -1.712346    1.381437    0.025455
H       -1.834964    1.681758   -1.015477
H       -1.520956    2.192758    0.722409

27
Ni-A-s_039, G=-593.063243 a.u.
C       -0.833463    2.080385   -0.003767
H       -1.003301    3.161063    0.011140
C       -1.890072    1.231189    0.031562
H       -2.937695    1.513861    0.014181
N        0.439394    1.625463   -0.077582
N       -1.562057   -0.194231    0.022063
C        1.531957    2.565298    0.031035
H        2.304283    2.367885   -0.724285
H        1.180910    3.597424   -0.122045
H        2.027598    2.533323    1.016607
C       -2.179210   -0.856983   -1.153332
H       -1.945066   -1.925568   -1.155435
H       -3.272333   -0.732499   -1.131765
H       -1.790491   -0.395820   -2.063237
C       -2.041958   -0.841866    1.268584
H       -3.133807   -0.738420    1.359005
H       -1.785521   -1.906194    1.265716
H       -1.571249   -0.353870    2.124035
Ni       0.467651   -0.257598   -0.032184
C        2.466719   -0.558376   -0.139405
H        2.626138   -0.496692   -1.215712
H        3.137263    0.041256    0.468546
C        1.834952   -1.688246    0.422398
H        1.947217   -1.882877    1.488852
C        0.780144   -2.297147   -0.274185
H        0.795722   -2.345324   -1.363041
H        0.170308   -3.048945    0.219885

23
Ni-A-s_040, G=-573.641116 a.u.
C       -2.317302   -0.210410   -0.309547
H       -3.293700   -0.626951   -0.512694
C       -1.957573    1.075930   -0.117471
H       -2.715699    1.858907   -0.184834
N       -0.671555    1.417415    0.180083
C       -0.327143    2.823238    0.180306
H        0.474887    3.022213    0.900024
H        0.016163    3.188889   -0.803994
H       -1.190566    3.440593    0.473050
O       -1.232261   -1.131607   -0.308505
C       -1.522637   -2.357301    0.374755
H       -2.399282   -2.826365   -0.088047
H       -0.656334   -3.009022    0.258115
H       -1.723890   -2.174640    1.436622
Ni       0.456870   -0.067406   -0.000952
C        1.872527   -1.595383    0.195999
H        1.928493   -1.643326    1.283228
H        1.765443   -2.546649   -0.318286
C        2.366090   -0.482415   -0.494060
H        2.545472   -0.554004   -1.566092
C        2.248350    0.795614    0.111936
H        2.403985    0.906221    1.185108
H        2.437753    1.686809   -0.479598

27
Ni-A-s_041, G=-879.706408 a.u.
C        0.311991    2.294366    0.008787
H        0.208894    3.385866    0.017302
C        1.581839    1.747283    0.008624
H        2.473233    2.364828    0.002446
N       -0.825068    1.582831   -0.001574
C       -2.088689    2.295056    0.014901
H       -2.682924    2.044870    0.905861
H       -1.932780    3.384167    0.016140
H       -2.703084    2.050520   -0.863337
C        2.494736   -0.676099    1.457253
H        2.503532   -1.771665    1.444661
H        3.529221   -0.313682    1.448465
H        2.012876   -0.338347    2.379045
C        2.545378   -0.671827   -1.414705
H        3.576452   -0.302303   -1.371988
H        2.562049   -1.767165   -1.401156
H        2.092244   -0.337868   -2.352328
P        1.552215   -0.014464    0.005050
Ni      -0.655664   -0.325124   -0.005504
C       -0.669193   -2.351100   -0.224181
H       -0.621220   -2.432582   -1.310554
H        0.007146   -3.006934    0.317029
C       -1.864606   -1.924347    0.398573
H       -2.003067   -2.130514    1.459907
C       -2.647132   -0.928094   -0.196443
H       -2.707818   -0.842723   -1.281166
H       -3.449862   -0.457283    0.362201

23
Ni-A-s_042, G=-896.645670 a.u.
C       -2.263400    0.819282   -0.342287
H       -3.309659    0.986803   -0.560806
C       -1.355700    1.818764   -0.102192
H       -1.725304    2.848951   -0.058332
N       -0.037742    1.626987    0.074344
C        0.801485    2.781235    0.333647
H        1.335282    2.689234    1.290082
H        1.560720    2.914897   -0.450949
H        0.205754    3.704572    0.377245
S       -1.595402   -0.797711   -0.512638
C       -2.078234   -1.661583    1.050967
H       -3.164370   -1.780618    1.060571
H       -1.604766   -2.647691    1.056696
H       -1.759156   -1.079947    1.917772
Ni       0.559092   -0.167815   -0.092878
C        1.379414   -2.058057    0.011045
H        1.244875   -2.253880    1.075142
H        1.065881   -2.853748   -0.658375
C        2.326576   -1.114038   -0.419378
H        2.646108   -1.120821   -1.460844
C        2.532196    0.046323    0.353111
H        2.486061   -0.001683    1.441052
H        3.100619    0.875659   -0.056363

23
Ni-A-s_043, G=-958.417056 a.u.
C       -2.108271    1.349197   -0.010565
H       -2.912856    2.073150   -0.019873
C       -2.250764    0.031558   -0.015938
H       -3.253141   -0.395735   -0.031834
N       -1.146855   -0.913081    0.005943
C       -1.282658   -1.811845   -1.187326
H       -0.495617   -2.566157   -1.155556
H       -2.258661   -2.312891   -1.180380
H       -1.187490   -1.220157   -2.099767
C       -1.264287   -1.727457    1.261620
H       -0.473821   -2.478932    1.271663
H       -1.159175   -1.073282    2.129067
H       -2.238279   -2.230977    1.302402
Cl      -0.503128    2.074321    0.017419
Ni       0.633057    0.057933   -0.010292
C        2.518892    0.875896   -0.213145
H        2.526772    0.944522   -1.301353
H        2.789088    1.780467    0.324578
C        2.586734   -0.370564    0.420872
H        2.838120   -0.430850    1.478296
C        1.949538   -1.456295   -0.218625
H        1.979504   -1.535809   -1.306135
H        1.806003   -2.390307    0.318002

23
Ni-A-s_044, G=-598.049750 a.u.
C        1.702529    1.797565   -0.024983
H        2.232939    2.739399   -0.035762
C        2.171273    0.561370   -0.008848
H        3.243917    0.378502   -0.004164
N        1.281725   -0.588243   -0.001087
C        1.566638   -1.411942    1.217531
H        0.916909   -2.288561    1.211366
H        2.613312   -1.740946    1.221388
H        1.372006   -0.817952    2.112431
C        1.541586   -1.403722   -1.231533
H        0.894846   -2.282339   -1.215888
H        1.324176   -0.804893   -2.117772
H        2.589013   -1.729297   -1.261048
F        0.328903    1.976137   -0.030102
Ni      -0.596616    0.143399    0.005695
C       -2.535132    0.804909    0.237996
H       -2.525599    0.852379    1.327699
H       -2.867798    1.701542   -0.277733
C       -2.507492   -0.425491   -0.422171
H       -2.764340   -0.484453   -1.478377
C       -1.761539   -1.465343    0.188705
H       -1.792826   -1.585180    1.272714
H       -1.530695   -2.364998   -0.375976

23
Ni-A-s_045, G=-573.673201 a.u.
C       -1.430261    1.869681    0.022903
H       -1.950548    2.833763    0.035357
C       -2.129202    0.714700    0.018113
H       -3.211639    0.622186    0.023503
O       -0.116436    1.919985    0.013667
N       -1.333238   -0.514324    0.005969
C       -1.643971   -1.323794   -1.198266
H       -1.421433   -0.734055   -2.089517
H       -1.042469   -2.237483   -1.203647
H       -2.709415   -1.597734   -1.211812
C       -1.597120   -1.314930    1.227483
H       -1.344714   -0.716848    2.104967
H       -2.660123   -1.593825    1.282094
H       -0.990896   -2.225736    1.217711
Ni       0.561583    0.173083   -0.010325
C        2.515931    0.714534   -0.205112
H        2.561889    0.796584   -1.290422
H        2.871103    1.576027    0.350742
C        2.413472   -0.541059    0.415316
H        2.627879   -0.624668    1.480457
C        1.657105   -1.551495   -0.212983
H        1.676552   -1.649199   -1.298871
H        1.417932   -2.460758    0.332686

27
Ni-A-s_046, G=-613.322943 a.u.
C       -1.301607    1.881797   -0.075515
H       -1.672246    2.900388   -0.111182
C       -2.065195    0.796368   -0.022377
H       -3.150351    0.857455   -0.020836
O        0.070646    1.729734   -0.127912
N       -1.456613   -0.524602    0.023647
C       -1.941297   -1.324031   -1.144235
H       -1.633131   -0.836254   -2.070897
H       -1.512535   -2.326407   -1.097410
H       -3.035745   -1.401815   -1.124890
C        0.859460    2.917358    0.145758
H        0.491152    3.739139   -0.473434
H        0.792135    3.169664    1.207283
H        1.883463    2.676471   -0.128829
C       -1.862353   -1.199987    1.295723
H       -1.433428   -2.203073    1.322894
H       -1.496335   -0.622145    2.146352
H       -2.955583   -1.276079    1.355412
Ni       0.536357   -0.213253   -0.031387
C        2.585685   -0.134181   -0.244133
H        2.621353   -0.106807   -1.333729
H        3.180363    0.614555    0.271684
C        2.205877   -1.304374    0.424103
H        2.426728   -1.420497    1.483825
C        1.212202   -2.103894   -0.181215
H        1.204450   -2.228958   -1.264831
H        0.746200   -2.904545    0.386556

31
Ni-A-s_047, G=-919.379773 a.u.
C       -0.115029    2.284297    0.021930
H        0.139071    3.345486    0.035926
C       -1.375615    1.850284    0.018936
H       -2.197624    2.563429    0.030255
N        1.040008    1.387203    0.012115
P       -1.634425    0.051090    0.000272
C        1.867972    1.717042   -1.190401
H        2.148270    2.778598   -1.187897
H        2.774093    1.110021   -1.176456
H        1.296480    1.499876   -2.094941
C        1.839501    1.656406    1.249450
H        2.741034    1.042766    1.229860
H        2.125749    2.715188    1.303068
H        1.244288    1.400783    2.128098
C       -2.708679   -0.291411   -1.456269
H       -2.941229   -1.360419   -1.491864
H       -3.646127    0.270822   -1.393420
H       -2.188071   -0.018532   -2.378321
C       -2.708241   -0.318520    1.450531
H       -3.642341    0.250782    1.402285
H       -2.946887   -1.386640    1.461484
H       -2.184160   -0.070820    2.377650
Ni       0.484934   -0.574895   -0.013368
C        2.345958   -1.551067   -0.250313
H        2.355549   -1.507784   -1.339835
H        3.259699   -1.239510    0.247304
C        1.425125   -2.363303    0.410903
H        1.569916   -2.581705    1.467986
C        0.148322   -2.561812   -0.169533
H        0.060250   -2.661303   -1.252206
H       -0.625666   -3.062262    0.405042

23
Ni-A-s_048, G=-896.658121 a.u.
C       -1.973679    1.468183   -0.004950
H       -2.780100    2.199642   -0.008741
C       -2.273699    0.164370   -0.004783
H       -3.290755   -0.226643   -0.009251
N       -1.211039   -0.841243    0.009131
C       -1.367933   -1.724034   -1.177050
H       -0.606669   -2.507363   -1.160387
H       -2.363474   -2.192135   -1.179959
H       -1.255286   -1.124216   -2.082307
C       -1.330405   -1.648465    1.253099
H       -0.559288   -2.422840    1.266472
H       -1.202492   -0.990651    2.114766
H       -2.319860   -2.126282    1.310274
S       -0.331650    2.082490    0.005534
Ni       0.598336    0.066883   -0.011101
C        2.477583    0.801348   -0.184117
H        2.550415    0.902017   -1.266114
H        2.768265    1.676183    0.388629
C        2.512726   -0.476048    0.415553
H        2.727256   -0.555527    1.480789
C        1.901966   -1.555741   -0.239270
H        1.912837   -1.612690   -1.327614
H        1.770065   -2.501026    0.280904

27
Ni-A-s_049, G=-936.312630 a.u.
C        2.050617    1.165949   -0.219400
H        3.077421    1.513429   -0.286681
C        1.036021    1.999901   -0.006602
H        1.200346    3.071290    0.111542
N       -0.351835    1.565379    0.079256
C       -1.121119    2.234164   -1.020007
H       -2.175030    1.967386   -0.930041
H       -1.020956    3.324841   -0.951210
H       -0.739010    1.898787   -1.986048
C       -0.888859    2.014174    1.403676
H       -1.945811    1.753342    1.466221
H       -0.341666    1.514402    2.205213
H       -0.780347    3.100869    1.514823
S        1.736533   -0.557833   -0.540263
C        2.636181   -1.370780    0.843366
H        2.250297   -1.043102    1.809263
H        2.490880   -2.446016    0.719640
H        3.699786   -1.139725    0.751880
Ni      -0.472557   -0.453868   -0.084462
C       -0.843530   -2.446029   -0.372287
H       -0.954432   -2.435953   -1.456835
H       -0.180809   -3.209974    0.024053
C       -1.843573   -1.890629    0.446825
H       -1.879034   -2.147367    1.504380
C       -2.512050   -0.745665   -0.012904
H       -2.718645   -0.627606   -1.077208
H       -3.155184   -0.185150    0.659364

19
Ni-A-s_050, G=-820.180793 a.u.
C       -1.253033    2.090383    0.049697
H       -1.608748    3.127236    0.088112
C       -2.212289    0.997041    0.083076
H       -3.275992    1.202464    0.160722
O       -0.021643    1.900714   -0.025673
P       -1.471394   -0.509149   -0.026251
C       -2.674449   -1.883668    0.030544
H       -3.700871   -1.511359    0.072646
H       -2.544663   -2.513619   -0.856714
H       -2.470254   -2.502464    0.912270
Ni       0.685079    0.056917   -0.051140
C        2.699182    0.532834   -0.142710
H        2.713880    0.616438   -1.230930
H        3.077530    1.387867    0.409127
C        2.535406   -0.710011    0.475168
H        2.737005   -0.813480    1.539834
C        1.732081   -1.668064   -0.184319
H        1.760421   -1.742711   -1.273022
H        1.412165   -2.563624    0.340299

15
Ni-A-s_051, G=-837.121593 a.u.
C       -2.070348    1.269910    0.055283
H       -2.811692    2.075946    0.101622
C       -2.505830   -0.143454    0.093297
H       -3.563801   -0.385038    0.183053
O       -0.868846    1.545831   -0.030259
S       -1.366773   -1.319757   -0.003874
Ni       0.432869    0.070062   -0.057855
C        2.198380    1.132590   -0.154640
H        2.196443    1.200219   -1.244547
H        2.296565    2.070584    0.383854
C        2.427813   -0.092642    0.481033
H        2.652515   -0.117931    1.545730
C        1.954306   -1.254549   -0.167751
H        2.000558   -1.328397   -1.256423
H        1.902280   -2.198783    0.367378

15
Ni-A-s_052, G=-899.365010 a.u.
C        2.549268    0.050586   -0.020299
H        3.587550   -0.239293   -0.020501
C        1.985995    1.275810   -0.014631
H        2.663606    2.137380   -0.016970
O        0.707044    1.552831   -0.005391
Cl       1.393692   -1.320370   -0.014341
Ni      -0.449791    0.085438    0.008856
C       -2.151850    1.118246    0.193322
H       -2.213826    1.211862    1.277073
H       -2.233076    2.043879   -0.367498
C       -2.407743   -0.121947   -0.432729
H       -2.627942   -0.151840   -1.498744
C       -1.972875   -1.286804    0.219574
H       -1.998971   -1.352492    1.306919
H       -1.949060   -2.233465   -0.312747

15
Ni-A-s_053, G=-538.989971 a.u.
C        2.442001    0.569930    0.043246
H        3.314980    1.199664    0.061637
C        2.243054   -0.755571    0.016330
H        3.110777   -1.421443    0.023085
O        1.052267   -1.322715   -0.019308
F        1.229885    1.330750    0.026981
Ni      -0.276987   -0.017875   -0.014292
C       -1.867233   -1.192213   -0.165414
H       -1.950551   -1.318489   -1.244616
H       -1.860997   -2.108415    0.416791
C       -2.236783    0.035275    0.440843
H       -2.454050    0.066596    1.507502
C       -1.913174    1.218231   -0.235978
H       -1.939924    1.259342   -1.324705
H       -1.958892    2.174292    0.277943

19
Ni-A-s_054, G=-554.249838 a.u.
C       -1.792462   -1.522937   -0.021559
H       -2.445332   -2.400322   -0.012132
C       -2.308913   -0.300008   -0.238629
H       -3.326426   -0.014498   -0.470114
O       -0.504208   -1.738548    0.175308
O       -1.336168    0.741401   -0.318035
C       -1.719149    1.943688    0.361549
H       -2.663032    2.309200   -0.059510
H       -1.843921    1.762107    1.435301
H       -0.932787    2.679042    0.186758
Ni       0.429728   -0.135599   -0.014400
C        2.254587   -0.877273    0.355083
H        2.293273   -0.805086    1.441504
H        2.489669   -1.851316   -0.061811
C        2.354336    0.282131   -0.443926
H        2.603782    0.185542   -1.499780
C        1.739137    1.459380    0.014997
H        1.734044    1.696657    1.079077
H        1.616143    2.302739   -0.659360

23
Ni-A-s_055, G=-860.314794 a.u.
C       -0.899497    2.253257    0.032550
H       -1.117025    3.329867    0.051323
C       -1.934521    1.353168    0.026408
H       -2.974207    1.665745    0.034602
O        0.369724    1.961086    0.020838
C       -2.109550   -1.217530   -1.438805
H       -1.780183   -0.739580   -2.365627
H       -1.788934   -2.264844   -1.449647
H       -3.204111   -1.183466   -1.394759
C       -2.080960   -1.248565    1.436907
H       -1.733354   -0.790160    2.366900
H       -3.176234   -1.214797    1.415122
H       -1.758867   -2.295376    1.418769
P       -1.362602   -0.326804    0.001581
Ni       0.815118    0.117792   -0.002558
C        2.893495    0.336417   -0.224757
H        2.869418    0.429362   -1.309897
H        3.426137    1.115271    0.310901
C        2.566200   -0.865550    0.400847
H        2.787439   -0.978502    1.461994
C        1.609312   -1.730724   -0.192374
H        1.596990   -1.857132   -1.275781
H        1.244001   -2.584027    0.372636

19
Ni-A-s_056, G=-877.253829 a.u.
C        2.293869    0.742620   -0.262700
H        3.356929    0.787535   -0.464638
C        1.526921    1.815847    0.080210
H        2.013431    2.790010    0.217347
O        0.236120    1.809824    0.260601
S        1.419021   -0.764567   -0.561364
C        1.789319   -1.797878    0.923812
H        1.548340   -1.250730    1.836934
H        1.190287   -2.710438    0.856791
H        2.850224   -2.059235    0.913381
Ni      -0.602971    0.155017   -0.049873
C       -2.476159    0.724277    0.527736
H       -2.380030    0.531420    1.595749
H       -2.825862    1.714325    0.253691
C       -2.542693   -0.336425   -0.389089
H       -2.882471   -0.139084   -1.405061
C       -1.793978   -1.503577   -0.129265
H       -1.692611   -1.868436    0.893498
H       -1.672007   -2.250543   -0.908458

19
Ni-A-s_057, G=-938.996532 a.u.
C       -2.375616   -0.879996   -0.048513
H       -3.287641   -1.458843   -0.076392
C       -2.301241    0.445861   -0.056914
H       -3.185781    1.072966   -0.091940
O       -1.091239    1.104451   -0.027036
C       -1.186783    2.558816    0.063179
H       -1.678751    2.828625    1.000298
H       -0.167685    2.934259    0.047386
H       -1.743126    2.933072   -0.799134
Cl      -0.897847   -1.835631    0.008560
Ni       0.568626   -0.034892    0.004594
C        2.287546   -1.092032    0.258691
H        2.316566   -1.104699    1.348763
H        2.393237   -2.055260   -0.233319
C        2.550450    0.095409   -0.446733
H        2.799838    0.063162   -1.505573
C        2.096117    1.290729    0.142320
H        2.131399    1.416281    1.225292
H        2.070891    2.204794   -0.445420

19
Ni-A-s_058, G=-578.624751 a.u.
C       -2.015460   -1.490236   -0.052292
H       -2.647784   -2.364200   -0.078249
C       -2.332235   -0.205772   -0.125094
H       -3.349402    0.155656   -0.219742
O       -1.319500    0.734489   -0.117426
C       -1.727288    2.103181    0.174129
H       -2.060532    2.172284    1.212247
H       -0.849426    2.723022    0.007755
H       -2.524926    2.387726   -0.516028
F       -0.663149   -1.795853    0.061006
Ni       0.494499   -0.102503   -0.000950
C        2.321267   -0.919629    0.329169
H        2.331443   -0.861354    1.418365
H        2.535200   -1.894808   -0.100636
C        2.440670    0.241945   -0.449242
H        2.703882    0.176449   -1.503246
C        1.818349    1.402505    0.064133
H        1.845736    1.608251    1.135126
H        1.662365    2.261867   -0.583472

27
Ni-A-s_059, G=-899.962251 a.u.
C       -0.506939    2.322326   -0.032158
H       -0.436460    3.406460   -0.043648
C       -1.650433    1.633031   -0.014185
H       -2.595352    2.169256   -0.020123
O        0.717896    1.677871   -0.055639
C       -2.521204   -0.778825   -1.424099
H       -2.076237   -0.422470   -2.357110
H       -2.521990   -1.873393   -1.432403
H       -3.555903   -0.426290   -1.362134
C        1.878180    2.541994    0.098008
H        1.831954    3.342526   -0.644459
H        1.898928    2.950190    1.111718
H        2.749690    1.918102   -0.079956
C       -2.476355   -0.735591    1.489932
H       -2.481195   -1.829494    1.527195
H       -1.999681   -0.357143    2.398204
H       -3.510932   -0.379251    1.451656
P       -1.536862   -0.175403    0.009266
Ni       0.682852   -0.353583   -0.017523
C        2.728336   -0.888416   -0.255403
H        2.707832   -0.829811   -1.344247
H        3.547570   -0.374858    0.239540
C        2.010164   -1.871700    0.416081
H        2.206701   -2.052264    1.471607
C        0.796037   -2.336243   -0.161463
H        0.735593   -2.474505   -1.242012
H        0.142667   -2.978106    0.422640

19
Ni-A-s_060, G=-877.238742 a.u.
C       -2.279997   -0.951248   -0.083965
H       -3.207009   -1.517102   -0.127573
C       -2.327905    0.376231   -0.207890
H       -3.208959    0.989587   -0.361188
O       -1.113078    1.093662   -0.226487
C       -1.213676    2.426015    0.296772
H       -1.424707    2.403816    1.371573
H       -0.259862    2.915875    0.107716
H       -2.013891    2.961389   -0.226848
S       -0.780127   -1.847427    0.117354
Ni       0.511686   -0.050883   -0.020886
C        2.213042   -1.057224    0.260964
H        2.290723   -1.071619    1.347426
H        2.339999   -2.017239   -0.229326
C        2.480190    0.137858   -0.454024
H        2.706403    0.085393   -1.518021
C        2.072896    1.355799    0.100986
H        2.080483    1.500269    1.181040
H        2.088958    2.259311   -0.502811

23
Ni-A-s_061, G=-916.893433 a.u.
C       -2.301180    0.586012   -0.308351
H       -3.375307    0.610381   -0.453852
C       -1.606965    1.699056   -0.072588
H       -2.054572    2.685840   -0.006222
O       -0.241037    1.661862    0.119841
C        0.411778    2.960413    0.219567
H       -0.115698    3.570226    0.956730
H        1.427432    2.768432    0.554261
H        0.412441    3.442800   -0.760848
S       -1.453886   -0.964403   -0.518502
C       -2.040506   -1.926883    0.938442
H       -3.117659   -2.077742    0.841601
H       -1.536928   -2.895398    0.898337
H       -1.805274   -1.410331    1.869568
Ni       0.617762   -0.153270   -0.058535
C        1.583335   -1.918852   -0.000835
H        1.484322   -2.159522    1.058633
H        1.306389   -2.708416   -0.693755
C        2.486689   -0.911785   -0.410119
H        2.827946   -0.874727   -1.443053
C        2.602210    0.219122    0.405260
H        2.510171    0.130789    1.488472
H        3.117689    1.102281    0.038165

19
Ni-A-s_062, G=-1143.152851 a.u.
C        1.745800   -1.839235    0.111944
H        2.370074   -2.728313    0.205765
C        2.384036   -0.559736    0.133469
H        3.463775   -0.501711    0.249188
S        0.104660   -2.100737   -0.047350
P        1.370218    0.782362   -0.051678
C        2.318362    2.344103    0.023686
H        3.393724    2.153307    0.062909
H        2.084679    2.954904   -0.855410
H        2.014865    2.908391    0.913681
Ni      -0.704946    0.054449   -0.079646
C       -2.698986   -0.480208   -0.085087
H       -2.765990   -0.565832   -1.171594
H       -3.059794   -1.332008    0.483340
C       -2.557317    0.778267    0.519639
H       -2.723076    0.879878    1.590591
C       -1.833456    1.769906   -0.169003
H       -1.874480    1.817852   -1.258744
H       -1.543754    2.686752    0.335246

23
Ni-A-s_063, G=-1245.058186 a.u.
C        1.516614    2.131656   -0.014368
H        1.939579    3.129664   -0.020282
C        2.177404    0.979074   -0.005254
H        3.266199    1.020803   -0.001537
P        1.309584   -0.629798   -0.000620
C        1.997409   -1.525174    1.453332
H        1.575816   -2.534777    1.486056
H        3.087552   -1.600897    1.388717
H        1.726291   -1.004669    2.375982
C        1.982672   -1.521838   -1.463788
H        1.566175   -2.533648   -1.490423
H        1.695447   -1.003198   -2.382544
H        3.074041   -1.590932   -1.413630
Cl      -0.262721    2.197064   -0.022301
Ni      -0.845062   -0.052623    0.005492
C       -2.935016    0.184758    0.239355
H       -2.895290    0.246947    1.327381
H       -3.489666    0.968817   -0.267826
C       -2.621307   -1.002333   -0.417144
H       -2.863654   -1.113641   -1.472568
C       -1.662580   -1.865667    0.179484
H       -1.652938   -1.989110    1.263436
H       -1.276501   -2.707900   -0.387812

23
Ni-A-s_064, G=-1183.299285 a.u.
C       -1.381960    2.153260    0.000023
H       -1.829961    3.147951   -0.001244
C       -2.178596    1.059377   -0.005986
H       -3.264220    1.138653   -0.015345
P       -1.333027   -0.525408    0.004089
C       -1.998069   -1.489392   -1.428145
H       -1.573537   -2.498644   -1.432860
H       -3.090224   -1.563605   -1.380721
H       -1.717899   -0.988146   -2.358999
C       -1.991686   -1.464838    1.455459
H       -1.566395   -2.473618    1.474501
H       -1.705820   -0.948134    2.375989
H       -3.084142   -1.539715    1.415032
S        0.372268    2.154163    0.015809
Ni       0.819663   -0.038257    0.002384
C        2.870482    0.181893   -0.213145
H        2.883979    0.271113   -1.298511
H        3.414678    0.945577    0.332997
C        2.552880   -1.038097    0.400807
H        2.766065   -1.159606    1.462445
C        1.625565   -1.912648   -0.208997
H        1.599308   -2.005563   -1.294955
H        1.265028   -2.777877    0.340554

27
Ni-A-s_065, G=-1222.953271 a.u.
C       -0.346732    2.435139   -0.194109
H       -0.238444    3.516955   -0.238099
C       -1.524179    1.825250   -0.023277
H       -2.431892    2.420634    0.072384
P       -1.600963    0.001573    0.055760
C       -2.749036   -0.497589   -1.295830
H       -2.903031   -1.580602   -1.258359
H       -3.718637   -0.000122   -1.191072
H       -2.316724   -0.240612   -2.266803
C       -2.533533   -0.356747    1.603138
H       -2.697274   -1.435731    1.685314
H       -1.958700   -0.025497    2.472366
H       -3.505148    0.148111    1.600610
S        1.160150    1.514771   -0.510849
C        2.261189    2.153819    0.814781
H        3.235479    1.685081    0.663016
H        2.360971    3.235276    0.696588
H        1.869828    1.906677    1.802337
Ni       0.530290   -0.616226   -0.084588
C        2.390059   -1.545685   -0.364830
H        2.314560   -1.609843   -1.450615
H        3.321197   -1.144075    0.023516
C        1.558601   -2.317992    0.451534
H        1.794820   -2.418976    1.509682
C        0.252731   -2.623015    0.001408
H        0.078925   -2.821580   -1.056936
H       -0.456623   -3.080370    0.684822

15
Ni-A-s_066, G=-1222.349923 a.u.
C       -2.393380    0.758391   -0.000044
H       -3.309058    1.348837    0.010904
C       -2.542493   -0.569794   -0.007294
H       -3.455055   -1.148434   -0.000122
S       -0.901644    1.669794   -0.005806
Cl      -1.085232   -1.600747   -0.024984
Ni       0.564952    0.001036    0.003749
C        2.234920   -1.241324    0.241825
H        2.231803   -1.282824    1.330308
H        2.312366   -2.194558   -0.273274
C        2.543633   -0.050676   -0.424148
H        2.772719   -0.074928   -1.488293
C        2.167731    1.175359    0.182834
H        2.233179    1.290502    1.264116
H        2.208166    2.096663   -0.390014

19
Ni-A-s_067, G=-1200.236985 a.u.
C        2.455263   -0.186245   -0.305435
C        2.057742   -1.444058   -0.030812
S        1.228680    1.080931   -0.536105
S        0.414026   -1.984694    0.217380
C        1.507234    2.153984    0.933358
H        2.506983    2.590219    0.869093
H        0.761402    2.952217    0.906732
H        1.407325    1.571755    1.850797
H        3.487790    0.094716   -0.488748
H        2.818280   -2.222019    0.041146
Ni      -0.664257   -0.059101   -0.071812
C       -2.009350    1.522066   -0.022745
H       -1.928907    1.784940    1.032121
H       -1.950413    2.349588   -0.724028
C       -2.631243    0.321398   -0.404718
H       -2.939238    0.190958   -1.441216
C       -2.484086   -0.815935    0.416276
H       -2.442036   -0.710581    1.499587
H       -2.778647   -1.794008    0.049310

19
Ni-A-s_068, G=-1261.987326 a.u.
C       -2.431826   -0.143611   -0.247622
H       -3.467460    0.169075   -0.356517
C       -2.155573   -1.423628   -0.021207
H       -2.886197   -2.218844    0.068268
S       -1.192113    1.106894   -0.521371
C       -1.567325    2.292869    0.836199
H       -0.854374    3.113713    0.733565
H       -2.579354    2.676805    0.692083
H       -1.466119    1.816134    1.811507
Cl      -0.500844   -2.013060    0.163302
Ni       0.708017   -0.042547   -0.049515
C        2.572942   -0.800099    0.440910
H        2.486810   -0.668259    1.520023
H        2.875263   -1.786838    0.101078
C        2.692810    0.309450   -0.403475
H        3.020381    0.178677   -1.433112
C        2.016510    1.490305   -0.019648
H        1.963816    1.765890    1.034591
H        1.905704    2.304968   -0.730187

21
Ni-A-s_069, G=-1077.341747 a.u.
C        1.445965   -0.745065   -0.002644
C        1.570007    0.636364    0.000116
C        2.831794    1.221293    0.015198
C        3.951662    0.385278    0.027583
C        3.808241   -1.004617    0.024730
C        2.538676   -1.589964    0.009312
H        2.935184    2.301087    0.017374
H        4.941301    0.829633    0.039817
H        4.685510   -1.642698    0.034792
H        2.395194   -2.665155    0.006856
F        0.167392   -1.295346   -0.018694
Cl       0.102739    1.634144   -0.017892
Ni      -1.476208   -0.076760   -0.007658
C       -2.958113   -1.439125   -0.221712
H       -2.984896   -1.478630   -1.311598
H       -2.858166   -2.392428    0.290977
C       -3.437705   -0.309300    0.462222
H       -3.671169   -0.362727    1.523838
C       -3.211087    0.936871   -0.160494
H       -3.275740    1.028599   -1.245466
H       -3.323126    1.858832    0.404396

23
Ni-A-s_070, G=-1054.029074 a.u.
C        3.767683   -1.054663    0.002823
C        4.315295    0.252351    0.017854
C        3.635087    1.450969    0.023738
C        2.451394   -1.467874   -0.007020
C        2.235241    1.648497    0.016415
C        1.232181   -0.720087   -0.003877
C        1.240979    0.706831    0.006153
H        4.497774   -1.860166   -0.001194
H        5.400378    0.309853    0.024724
H        4.231262    2.358732    0.034769
H        2.296584   -2.543671   -0.017801
H        1.883917    2.677329    0.020458
F       -0.022527    1.274717    0.003710
S       -0.239790   -1.598365   -0.014250
Ni      -1.713552    0.071969   -0.006988
C       -3.414683   -0.948198   -0.126895
H       -3.506197   -1.089245   -1.204171
H       -3.515636   -1.846856    0.475357
C       -3.685535    0.322948    0.447625
H       -3.920572    0.403666    1.507239
C       -3.258598    1.445286   -0.262146
H       -3.242268    1.439678   -1.352514
H       -3.220644    2.420566    0.215361

21
Ni-A-s_071, G=-1015.591860 a.u.
C        1.446425   -0.722920    0.007471
C        1.475253    0.668851   -0.003434
C        2.763824    1.238563    0.004288
C        3.906248    0.439603    0.020471
C        3.809737   -0.955909    0.029579
C        2.547838   -1.555927    0.022226
H        2.850595    2.320957   -0.003579
H        4.884495    0.912430    0.026314
H        4.701887   -1.574029    0.043186
H        2.416845   -2.633168    0.029194
F        0.179148   -1.331360   -0.000196
S       -0.006794    1.637195   -0.030777
Ni      -1.411553   -0.069153   -0.012896
C       -2.981084   -1.441398   -0.262426
H       -2.989914   -1.435121   -1.351866
H       -2.956818   -2.418286    0.212176
C       -3.363339   -0.311047    0.460218
H       -3.564081   -0.396841    1.526942
C       -3.092055    0.967704   -0.105332
H       -3.218697    1.124978   -1.176047
H       -3.181539    1.857365    0.510613

25
Ni-A-s_072, G=-1055.239038 a.u.
C        1.442991   -0.877058    0.152162
C        1.532301    0.463549   -0.207120
C        2.806944    0.986674   -0.460751
C        3.931624    0.171745   -0.324125
C        3.795356   -1.168568    0.048944
C        2.531363   -1.715389    0.290666
H        2.910667    2.022963   -0.767698
H        4.916564    0.582803   -0.519444
H        4.673064   -1.799197    0.146417
H        2.393436   -2.753532    0.572802
F        0.172984   -1.409735    0.379018
S        0.045541    1.456462   -0.384436
C        0.022842    2.390908    1.206158
H        0.893620    3.048488    1.234662
H       -0.887952    2.994246    1.199680
H        0.024103    1.712961    2.060551
Ni      -1.445588   -0.233618   -0.058610
C       -2.916956   -1.682460   -0.074138
H       -2.780804   -1.972724   -1.116815
H       -2.899250   -2.487439    0.655329
C       -3.456254   -0.436195    0.253115
H       -3.811717   -0.244270    1.263896
C       -3.152580    0.645126   -0.611718
H       -3.109042    0.486065   -1.689919
H       -3.357522    1.665177   -0.297747

27
Ni-A-s_073, G=-1110.821477 a.u.
C        4.342845    0.076887   -0.016449
C        3.829780   -1.185380   -0.114149
C        2.458884   -1.572578   -0.058773
C        3.607792    1.284408    0.170227
C        1.329940   -0.808734    0.014987
C        2.259995    1.515582    0.186402
C        1.116088    0.633462    0.016131
H        5.423787    0.179253   -0.054320
H        4.532110   -2.006402   -0.226209
H        2.290811   -2.645746   -0.093782
H        4.220447    2.169979    0.322304
H        1.990883    2.548497    0.368952
N       -0.112772    1.110988   -0.096747
C       -0.292187    2.564749   -0.214476
H        0.408413    3.002424   -0.934155
H       -1.298982    2.769556   -0.568260
H       -0.163530    3.064705    0.754845
Cl      -0.173332   -1.766364    0.056554
Ni      -1.667428   -0.052464   -0.025732
C       -3.371588   -1.209916   -0.213074
H       -3.411909   -1.221811   -1.302535
H       -3.447115   -2.176063    0.278141
C       -3.642304   -0.034730    0.495411
H       -3.847288   -0.078609    1.563481
C       -3.251205    1.185874   -0.098444
H       -3.350451    1.322478   -1.175985
H       -3.251375    2.094250    0.497086

27
Ni-A-s_074, G=-750.462460 a.u.
C        4.229331   -0.197629    0.056350
C        3.631338   -1.427330    0.045095
C        2.234197   -1.707461    0.008540
C        3.590859    1.079687    0.033908
C        1.195894   -0.836566   -0.012196
C        2.266047    1.425877    0.001956
C        1.071369    0.607263   -0.015431
H        5.315128   -0.178491    0.084216
H        4.277011   -2.300279    0.064052
H        1.944167   -2.755073   -0.004045
H        4.276196    1.923971    0.046074
H        2.076371    2.492272   -0.005801
N       -0.153285    1.104966   -0.039881
C       -0.333504    2.559179   -0.078232
H        0.165762    3.003100   -0.948421
H       -1.394672    2.783912   -0.150771
H        0.055314    3.035157    0.831122
F       -0.047151   -1.458593   -0.045640
Ni      -1.617348   -0.156183   -0.017536
C       -3.184095   -1.475083   -0.284027
H       -3.216696   -1.420148   -1.372680
H       -3.138892   -2.472571    0.144583
C       -3.572159   -0.385741    0.496309
H       -3.769628   -0.517277    1.558573
C       -3.296178    0.906756   -0.021604
H       -3.436703    1.107377   -1.084482
H       -3.368867    1.770050    0.634492

35
Ni-A-s_075, G=-785.139557 a.u.
C        3.479286   -1.135937   -0.811547
C        2.151005   -1.477352   -0.399577
C        1.133177   -0.690363    0.058458
C        4.146681    0.039994   -0.626900
C        1.132876    0.771765    0.179950
C        3.641875    1.213327    0.012808
C        2.361511    1.522424    0.370447
H        4.033796   -1.949697   -1.271464
H        1.937367   -2.535662   -0.492889
H        5.182319    0.081565   -0.952907
H        4.381953    1.983681    0.217834
C       -0.145326    2.801762    0.343871
H        0.463792    3.325489   -0.403035
H       -1.180496    3.108022    0.220868
H        0.182404    3.119320    1.342808
H        2.227586    2.498346    0.824611
C       -0.408272   -2.637390   -0.094194
H       -0.334234   -2.625420   -1.183050
H        0.293573   -3.371812    0.318895
H       -1.414714   -2.936109    0.193452
C       -0.245814   -1.333744    1.945435
H       -0.082277   -0.342088    2.367549
H       -1.241707   -1.682142    2.225881
H        0.507530   -2.028236    2.336570
N       -0.050598    1.348508    0.189512
N       -0.159062   -1.274898    0.444525
Ni      -1.523262    0.129091   -0.092613
C       -3.135764   -1.011909   -0.656744
H       -2.869580   -1.174193   -1.701817
H       -3.442151   -1.897607   -0.107341
C       -3.570685    0.251926   -0.230141
H       -4.104503    0.347374    0.714258
C       -2.972186    1.385769   -0.804312
H       -2.688822    1.384669   -1.856980
H       -3.143049    2.363044   -0.363641

25
Ni-A-s_076, G=-687.176289 a.u.
C        3.683913   -0.995928    0.045080
C        2.505523   -1.673341    0.011819
C        1.277983   -0.923431   -0.017604
C        1.333480    0.586485   -0.006834
C        2.631839    1.231849    0.031929
C        3.746451    0.459206    0.056697
H        4.621043   -1.544654    0.065013
H        2.446590   -2.756175    0.004083
H        2.711848    2.311698    0.047084
H        4.725754    0.926428    0.088203
O        0.147369   -1.459637   -0.056042
N        0.149832    1.132173   -0.034007
C       -0.051721    2.574971   -0.039512
H       -0.719066    2.823526   -0.870218
H       -0.563610    2.853231    0.888352
H        0.869614    3.151759   -0.131110
Ni      -1.307239   -0.173056   -0.029039
C       -2.874797   -1.476903   -0.188129
H       -2.880389   -1.518243   -1.278548
H       -2.832176   -2.433296    0.324059
C       -3.295043   -0.322877    0.483690
H       -3.515688   -0.369321    1.548803
C       -3.006316    0.920989   -0.117311
H       -3.080537    1.029004   -1.200912
H       -3.116348    1.837367    0.455703

27
Ni-A-s_077, G=-726.095004 a.u.
C        3.524594   -1.460190    0.013754
C        2.156396   -1.730314    0.004578
C        1.042068   -0.869789    0.002947
C        4.186981   -0.237407    0.019344
C        1.067765    0.611917   -0.001393
C        3.591451    1.029991    0.015636
C        2.253664    1.398709    0.005336
H        4.161873   -2.343193    0.016572
H        1.865736   -2.778010    0.000467
H        5.273545   -0.265230    0.026719
H        4.286998    1.868251    0.021330
O       -0.131163   -1.405516    0.003675
N       -0.159554    1.138736   -0.011875
H        2.088466    2.470654    0.004438
C       -0.318851    2.583669   -0.028478
H        0.120541    3.055915    0.863655
H        0.152602    3.039021   -0.912688
H       -1.380118    2.827088   -0.050947
Ni      -1.553010   -0.170504   -0.005782
C       -3.082440   -1.521518   -0.247774
H       -3.098906   -1.554226   -1.336545
H       -3.024270   -2.481147    0.256101
C       -3.518519   -0.382895    0.440815
H       -3.726583   -0.454320    1.507823
C       -3.279735    0.887315   -0.131695
H       -3.374167    1.026063   -1.208943
H       -3.435486    1.779284    0.469215

31
Ni-A-s_078, G=-765.727164 a.u.
C        3.654268    1.204838    0.252740
C        2.272994    1.530122    0.140357
C        1.178208    0.724374   -0.025199
C        4.255698   -0.017986    0.133251
C        1.092202   -0.737366   -0.059875
C        3.607851   -1.255815   -0.126785
C        2.273726   -1.556321   -0.209303
H        4.303424    2.057173    0.433789
H        2.073092    2.592237    0.216674
H        5.337847   -0.050865    0.220882
H        4.274908   -2.102218   -0.273564
O       -0.081840    1.287479   -0.136346
N       -0.121204   -1.260748    0.002090
H        2.062481   -2.596604   -0.424107
C       -0.270638   -2.718128    0.029536
H       -1.297856   -2.967929    0.280874
H       -0.041934   -3.162858   -0.948306
H        0.381195   -3.175395    0.783152
C       -0.223102    2.719266   -0.315586
H        0.414640    3.049355   -1.138801
H       -1.267619    2.879543   -0.564314
H        0.027845    3.241075    0.611452
Ni      -1.591854   -0.021886    0.020518
C       -3.247028    1.189719    0.353763
H       -3.191683    1.199974    1.442694
H       -3.372768    2.157461   -0.123900
C       -3.608117    0.025504   -0.327458
H       -3.909374    0.078778   -1.372185
C       -3.192280   -1.207670    0.225641
H       -3.214776   -1.355271    1.305872
H       -3.267070   -2.109474   -0.375082

35
Ni-A-s_079, G=-1071.775841 a.u.
C       -3.702695    0.873031   -0.850951
C       -2.384862    1.300365   -0.485999
C       -1.310960    0.587673   -0.028255
C       -4.284676   -0.332494   -0.586339
C       -1.206592   -0.861474    0.176624
C       -3.696351   -1.432422    0.115557
C       -2.395536   -1.656363    0.459593
H       -4.317231    1.626470   -1.336993
H       -2.226025    2.367612   -0.622821
H       -5.323027   -0.459929   -0.881004
H       -4.392817   -2.218771    0.398724
C        0.124495   -2.838835    0.455506
H       -0.503349   -3.422832   -0.228374
H        1.158486   -3.138412    0.314048
H       -0.159197   -3.088074    1.486890
H       -2.212006   -2.582126    0.993724
C        0.354153    2.978830   -0.650660
H        0.268643    2.767640   -1.720332
H       -0.433999    3.676892   -0.351004
H        1.320682    3.460384   -0.472236
C        0.201254    1.954995    2.072977
H        0.078511    1.082246    2.720167
H        1.132236    2.460194    2.348900
H       -0.638763    2.640118    2.225492
N        0.002491   -1.396863    0.201235
P        0.306730    1.413669    0.311472
Ni       1.599963   -0.302237   -0.091396
C        3.264360    0.730028   -0.589870
H        3.070298    0.923310   -1.645680
H        3.605089    1.589509   -0.019485
C        3.649910   -0.569837   -0.179832
H        4.151818   -0.699141    0.778016
C        3.062468   -1.675107   -0.791230
H        2.742985   -1.631175   -1.832441
H        3.210523   -2.668611   -0.379955

25
Ni-A-s_080, G=-1010.144433 a.u.
C        1.449779   -0.856118   -0.033007
C        1.348738    0.631926   -0.044810
C        2.575788    1.399233    0.079073
C        3.766699    0.759626    0.210434
C        3.850916   -0.681753    0.220152
C        2.733428   -1.461242    0.112230
H        2.535976    2.480555    0.103883
H        4.680128    1.335371    0.322185
H        4.826865   -1.147038    0.320409
H        2.798554   -2.544063    0.124591
N        0.143404    1.137212   -0.166179
C       -0.056228    2.579779   -0.296603
H        0.794650    3.090098   -0.752258
H       -0.939507    2.751008   -0.913411
H       -0.249117    3.011052    0.694029
S        0.062325   -1.779938   -0.237983
Ni      -1.375144   -0.068430   -0.077100
C       -3.059764   -1.213798   -0.074388
H       -3.239327   -1.178657   -1.150551
H       -3.066963   -2.203563    0.372106
C       -3.287896   -0.073962    0.718898
H       -3.362048   -0.177667    1.800007
C       -3.008683    1.182247    0.161394
H       -3.182028    1.355580   -0.902057
H       -2.970851    2.066259    0.790606

27
Ni-A-s_081, G=-1049.065290 a.u.
C       -4.339795    0.044369   -0.011193
C       -3.785150   -1.219553    0.039909
C       -2.429544   -1.590164    0.036725
C       -3.627739    1.255447   -0.074402
C       -1.250969   -0.844993   -0.000066
C       -2.268643    1.497984   -0.071241
C       -1.129323    0.624700   -0.005246
H       -5.424555    0.115413   -0.009971
H       -4.484088   -2.052956    0.080643
H       -2.259121   -2.664068    0.067878
H       -4.243594    2.151655   -0.133089
H       -2.022154    2.550461   -0.135503
N        0.110526    1.115609    0.038602
C        0.285547    2.565933    0.087063
H       -0.260203    3.017076    0.928144
H        1.340650    2.792562    0.213579
H       -0.056491    3.053418   -0.838458
S        0.231794   -1.749577   -0.026683
Ni       1.633259   -0.064208    0.006571
C        3.279071   -1.251408    0.203100
H        3.333453   -1.322205    1.288746
H        3.340007   -2.193959   -0.332171
C        3.618981   -0.049977   -0.448640
H        3.828197   -0.067881   -1.517558
C        3.305267    1.173217    0.163190
H        3.346637    1.273176    1.247540
H        3.401390    2.095756   -0.402243

31
Ni-A-s_082, G=-1088.712380 a.u.
C       -4.266935    0.212447   -0.546789
C       -3.699166   -0.984650   -0.873182
C       -2.363624   -1.416550   -0.596255
C       -3.643933    1.296589    0.148461
C       -1.281427   -0.718921   -0.133753
C       -2.332243    1.504617    0.462654
C       -1.148417    0.708478    0.165176
H       -5.316880    0.348967   -0.791730
H       -4.331993   -1.723483   -1.357303
H       -2.179941   -2.466800   -0.811523
H       -4.322232    2.088583    0.458109
H       -2.133010    2.425846    0.998105
N        0.065321    1.222090    0.235712
C        0.210615    2.645828    0.566038
H       -0.110645    2.852685    1.595523
H        1.256319    2.927192    0.484010
H       -0.371677    3.278917   -0.114358
S        0.248414   -1.676343    0.025957
C        0.218796   -2.088579    1.823089
H        1.156035   -2.606834    2.038541
H        0.143158   -1.184251    2.428767
H       -0.621616   -2.757920    2.016136
Ni       1.617283    0.094844   -0.119178
C        3.358699   -0.972096   -0.311919
H        3.630752   -1.037389    0.742501
H        3.388109   -1.905105   -0.866866
C        3.469019    0.253691   -0.989929
H        3.471197    0.267032   -2.078534
C        3.169849    1.429801   -0.283765
H        3.427016    1.513896    0.772802
H        3.052211    2.365955   -0.821447

25
Ni-A-s_083, G=-1072.362673 a.u.
C        1.550146   -0.792703   -0.007348
C        1.331024    0.606936   -0.031125
C        2.531891    1.370913    0.052542
C        3.784141    0.768837    0.122585
C        3.933572   -0.620840    0.120835
C        2.784775   -1.413444    0.054802
H        2.467795    2.452342    0.061860
H        4.664748    1.404004    0.182712
H        4.913999   -1.082464    0.177078
H        2.847494   -2.497417    0.058791
N        0.072685    1.126015   -0.151562
C       -0.017010    2.575034   -0.214891
H        0.604402    2.985402   -1.026451
H       -1.046217    2.874180   -0.413380
H        0.302474    3.066137    0.720629
Cl       0.076920   -1.807592   -0.077858
Ni      -1.409558   -0.038251   -0.041490
C       -3.146944   -1.158385   -0.289269
H       -3.274701   -1.014339   -1.361410
H       -3.210949   -2.183393    0.064730
C       -3.321636   -0.093031    0.600061
H       -3.436151   -0.290915    1.664547
C       -2.954047    1.204227    0.159368
H       -3.156696    1.505930   -0.868334
H       -2.880482    2.013255    0.880096

33
Ni-A-s_084, G=-746.669926 a.u.
C        2.613069   -1.271719   -0.027268
C        1.399745   -0.596137   -0.002807
C        1.320730    0.820553    0.010503
C        2.558206    1.520559   -0.019756
C        3.769067    0.834491   -0.047742
C        3.818187   -0.562181   -0.050103
H        2.631841   -2.359316   -0.033689
H        2.561424    2.604529   -0.019930
H        4.695033    1.405316   -0.069219
H        4.766638   -1.089680   -0.073675
C        0.023310    2.836906    0.078229
H       -1.012532    3.167854    0.156789
H        0.570209    3.262833    0.936713
H        0.452409    3.291318   -0.832487
C       -0.057245   -2.121275   -1.216129
H       -1.039751   -2.599717   -1.211390
H        0.026213   -1.470787   -2.089060
H        0.717101   -2.897434   -1.277097
N        0.082197    1.389972    0.059505
N        0.103011   -1.300889    0.013598
C       -0.009838   -2.162291    1.220484
H       -0.986166   -2.651944    1.231652
H        0.774673   -2.929918    1.231854
H        0.093742   -1.538318    2.110446
Ni      -1.321600    0.137609    0.020134
C       -2.930929    1.372745    0.053814
H       -3.032695    1.564661    1.121551
H       -2.949597    2.249774   -0.585582
C       -3.292184    0.118148   -0.480069
H       -3.482796    0.028754   -1.549122
C       -3.020668   -1.036817    0.266841
H       -3.096384   -1.016958    1.353981
H       -3.129717   -2.015482   -0.193183

27
Ni-A-s_085, G=-726.095004 a.u.
C        3.524593   -1.460191    0.013737
C        2.156395   -1.730314    0.004561
C        1.042066   -0.869788    0.002948
C        4.186980   -0.237408    0.019349
C        1.067764    0.611918   -0.001393
C        3.591450    1.029991    0.015666
C        2.253663    1.398709    0.005365
H        4.161871   -2.343193    0.016538
H        1.865734   -2.778010    0.000436
H        5.273544   -0.265231    0.026725
H        4.286997    1.868250    0.021385
O       -0.131164   -1.405515    0.003679
N       -0.159555    1.138737   -0.011898
C       -0.318854    2.583669   -0.028514
H        0.152658    3.039020   -0.912693
H       -1.380120    2.827085   -0.051056
H        0.120475    3.055919    0.863648
H        2.088466    2.470654    0.004492
Ni      -1.553009   -0.170501   -0.005786
C       -3.082441   -1.521520   -0.247765
H       -3.098913   -1.554223   -1.336536
H       -3.024263   -2.481151    0.256106
C       -3.518512   -0.382900    0.440831
H       -3.726563   -0.454328    1.507842
C       -3.279732    0.887313   -0.131678
H       -3.374187    1.026067   -1.208924
H       -3.435475    1.779279    0.469240

29
Ni-A-s_086, G=-727.254165 a.u.
C       -2.603193    1.370225    0.071222
C       -1.400661    0.690506    0.011331
C       -1.298077   -0.725279   -0.027545
C       -2.523729   -1.429994    0.038125
C       -3.743935   -0.753401    0.107411
C       -3.800708    0.637726    0.120945
H       -2.633227    2.454335    0.090429
H       -2.516068   -2.513876    0.026350
H       -4.663625   -1.331974    0.151849
H       -4.750664    1.159905    0.176874
C        0.030120   -2.717542   -0.190628
H        1.061241   -3.029556   -0.362377
H       -0.316301   -3.193213    0.744230
H       -0.579112   -3.134933   -1.009155
C       -0.107121    2.741577   -0.144809
H        0.941932    3.020767   -0.214440
H       -0.640356    3.055905   -1.048735
H       -0.561524    3.210504    0.734914
N       -0.049216   -1.272272   -0.149581
O       -0.142637    1.320262   -0.019034
Ni       1.345210   -0.022327   -0.029943
C        3.037325    1.187157   -0.238670
H        3.168608    1.113507   -1.317695
H        3.090905    2.188970    0.179299
C        3.264100    0.078871    0.584239
H        3.388359    0.220373    1.656834
C        2.941153   -1.205369    0.075673
H        3.146748   -1.445061   -0.967524
H        2.911159   -2.053548    0.753129

33
Ni-A-s_087, G=-1033.306480 a.u.
C        2.841483    1.040578   -0.005769
C        1.565636    0.471448    0.002817
C        1.365781   -0.947136    0.004486
C        2.552523   -1.739547    0.001897
C        3.810944   -1.150620   -0.004554
C        3.982151    0.240401   -0.009038
H        2.945704    2.124970   -0.008063
H        2.481615   -2.820551    0.001721
H        4.687047   -1.796289   -0.007381
H        4.973911    0.681916   -0.013966
C       -0.009496   -2.904266    0.018498
H       -1.057035   -3.200442    0.039657
H        0.447393   -3.365762   -0.873882
H        0.481335   -3.352943    0.899276
C        0.035366    2.511744    1.475225
H       -0.875658    3.119014    1.496245
H        0.076328    1.909433    2.387098
H        0.906280    3.175895    1.451594
N        0.094933   -1.454090    0.007214
C        0.049355    2.561822   -1.415237
H       -0.860450    3.171017   -1.422909
H        0.920556    3.223654   -1.361110
H        0.097782    1.992080   -2.347494
P        0.016810    1.385365    0.009691
Ni      -1.413984   -0.277711   -0.005579
C       -3.066930   -1.572844   -0.191035
H       -3.031191   -1.678478   -1.274613
H       -3.152912   -2.494429    0.375529
C       -3.421859   -0.356390    0.397590
H       -3.667306   -0.341814    1.459218
C       -3.090510    0.860962   -0.241754
H       -3.141769    0.933189   -1.328533
H       -3.243418    1.796704    0.289209

27
Ni-A-s_088, G=-1049.065292 a.u.
C        3.627776    1.255408    0.073817
C        4.339805    0.044319    0.010606
C        3.785129   -1.219608   -0.040132
C        2.268677    1.497965    0.071012
C        2.429514   -1.590176   -0.036565
C        1.129322    0.624710    0.005401
C        1.250959   -0.844972    0.000293
H        4.243649    2.151624    0.132179
H        5.424566    0.115354    0.009071
H        4.484035   -2.053035   -0.080891
H        2.022246    2.550464    0.135158
H        2.259053   -2.664081   -0.067482
S       -0.231816   -1.749560    0.027239
N       -0.110524    1.115664   -0.038101
C       -0.285517    2.566005   -0.086137
H        0.259518    3.017281   -0.927611
H       -1.340730    2.792700   -0.211671
H        0.057343    3.053287    0.839180
Ni      -1.633235   -0.064134   -0.006451
C       -3.278897   -1.251523   -0.203673
H       -3.332686   -1.322323   -1.289347
H       -3.340084   -2.194052    0.331604
C       -3.619226   -0.050082    0.447825
H       -3.828844   -0.067965    1.516668
C       -3.305339    1.173137   -0.163878
H       -3.346169    1.273049   -1.248250
H       -3.401787    2.095667    0.401511

29
Ni-A-s_089, G=-1050.247892 a.u.
C       -1.528381   -0.633595   -0.221835
C       -1.341587    0.756364    0.038763
C       -2.539799    1.528119    0.087107
C       -3.786798    0.943442   -0.101048
C       -3.932764   -0.425948   -0.354392
C       -2.781394   -1.209443   -0.421875
H       -2.482743    2.594900    0.267989
H       -4.670276    1.576967   -0.057375
H       -4.912588   -0.865886   -0.510797
H       -2.850401   -2.273449   -0.637409
N       -0.084353    1.252528    0.230087
C        0.007983    2.670344    0.533242
H       -0.601969    2.943037    1.409889
H        1.039777    2.935020    0.763308
H       -0.324521    3.309540   -0.303497
S       -0.044560   -1.622495   -0.313204
C       -0.019981   -2.424889    1.345653
H       -0.866016   -3.111972    1.416413
H        0.915242   -2.984066    1.432276
H       -0.082091   -1.667328    2.128634
Ni       1.396008    0.107233   -0.086715
C        3.124698   -1.028491   -0.114856
H        3.265967   -1.167870    0.957161
H        3.206201   -1.924351   -0.723523
C        3.329423    0.233359   -0.695648
H        3.451555    0.308093   -1.775371
C        2.978547    1.383623    0.038483
H        3.126179    1.411765    1.117942
H        2.941204    2.347992   -0.458528

29
Ni-A-s_090, G=-1112.029249 a.u.
C        1.548104   -0.888015    0.004710
C        1.430774    0.501611   -0.001072
C        2.620322    1.242588   -0.013460
C        3.860613    0.606969   -0.024824
C        3.939468   -0.786701   -0.021658
C        2.772180   -1.548514   -0.005468
H        2.583246    2.326960   -0.012591
H        4.766103    1.204859   -0.035263
H        4.903533   -1.284673   -0.030997
H        2.808807   -2.632577   -0.001387
N        0.113072    1.166035    0.019861
C       -0.011419    2.078223   -1.163675
H       -0.984757    2.568226   -1.132588
H        0.768404    2.846551   -1.155871
H        0.074380    1.491972   -2.080708
C       -0.018584    1.956104    1.288870
H       -0.992885    2.445944    1.303604
H        0.063561    1.281462    2.143362
H        0.764196    2.719206    1.359252
Cl       0.068324   -1.875355    0.030620
Ni      -1.428451   -0.159690   -0.015744
C       -3.090797   -1.365815   -0.218643
H       -3.084063   -1.445853   -1.305908
H       -3.159119   -2.301989    0.328370
C       -3.431515   -0.157286    0.402703
H       -3.693077   -0.143051    1.459287
C       -3.047406    1.034012   -0.247173
H       -3.084979    1.090710   -1.335714
H       -3.120196    1.983311    0.276571

29
Ni-A-s_091, G=-751.666898 a.u.
C       -1.396463   -0.963183   -0.014882
C       -1.387969    0.424744   -0.000260
C       -2.631921    1.067000    0.013497
C       -3.808713    0.316672    0.013760
C       -3.764234   -1.080318   -0.000987
C       -2.535702   -1.744079   -0.016101
H       -2.687019    2.150825    0.023372
H       -4.765726    0.827794    0.025081
H       -4.682979   -1.657448   -0.000871
H       -2.458496   -2.825809   -0.027728
N       -0.100647    1.136089   -0.007475
C        0.012646    2.016877    1.198347
H        0.983645    2.514104    1.182348
H       -0.775006    2.778121    1.203949
H       -0.071916    1.408505    2.100921
C        0.018851    1.960336   -1.253121
H        0.987406    2.462673   -1.253672
H       -0.055494    1.309909   -2.126754
H       -0.774110    2.715118   -1.299460
F       -0.155166   -1.600065   -0.028869
Ni       1.356899   -0.261547    0.008144
C        2.896194   -1.612218    0.238572
H        2.870303   -1.657242    1.327985
H        2.860882   -2.565623   -0.281220
C        3.341493   -0.461739   -0.416724
H        3.601135   -0.501456   -1.473171
C        3.050114    0.781511    0.198204
H        3.122582    0.874880    1.282797
H        3.186865    1.703315   -0.361288

31
Ni-A-s_092, G=-765.742632 a.u.
C       -3.551693   -1.582075   -0.006650
C       -2.205944   -1.836406   -0.011058
C       -1.076129   -0.940209   -0.007344
C       -4.234155   -0.334602    0.001789
C       -1.170005    0.510447   -0.001397
C       -3.680501    0.921132    0.006343
C       -2.305191    1.281723    0.003913
H       -4.192167   -2.460734   -0.009988
H       -1.894475   -2.877791   -0.017081
H       -5.319553   -0.389231    0.004267
H       -4.372318    1.759014    0.011312
O        0.075804   -1.477984   -0.009878
N        0.150292    1.176730   -0.007089
C        0.320134    2.049306    1.195473
H        0.191531    1.450685    2.099629
H        1.327506    2.466760    1.180728
H       -0.401787    2.874694    1.202697
H       -2.139980    2.356372    0.005747
C        0.329816    1.978381   -1.257908
H        1.334668    2.402462   -1.256997
H        0.215152    1.327074   -2.126788
H       -0.399404    2.795482   -1.319758
Ni       1.555127   -0.295853    0.012864
C        3.018382   -1.702405    0.211262
H        3.013361   -1.780352    1.298517
H        2.922800   -2.636959   -0.332814
C        3.531796   -0.560050   -0.419749
H        3.778125   -0.595033   -1.479859
C        3.324921    0.684680    0.209392
H        3.386392    0.755952    1.296335
H        3.539522    1.602721   -0.331898

29
Ni-A-s_093, G=-727.283221 a.u.
C        3.689489   -1.131275    0.008062
C        2.448052   -1.757042    0.008204
C        1.257899   -0.992793    0.004245
C        1.388957    0.413509    0.001956
C        2.635957    1.037587    0.002146
C        3.798735    0.266253    0.004845
H        4.590931   -1.739901    0.010404
H        2.359635   -2.839546    0.010080
H        2.708884    2.123071    0.001225
H        4.772766    0.746066    0.005147
O        0.062809   -1.553185    0.002611
N        0.112080    1.154547    0.003414
C       -0.021035    1.973559    1.236957
H        0.769959    2.733466    1.292626
H       -0.994345    2.470819    1.240359
H        0.056110    1.319838    2.107980
C       -0.003988    2.022287   -1.197683
H        0.787402    2.783198   -1.212913
H        0.084417    1.403909   -2.093215
H       -0.976550    2.520435   -1.194183
Ni      -1.299262   -0.286639   -0.012692
C       -2.816304   -1.633780   -0.201801
H       -2.830347   -1.724519   -1.287159
H       -2.744516   -2.564325    0.351405
C       -3.272546   -0.463946    0.426024
H       -3.493057   -0.485408    1.492881
C       -3.046227    0.777103   -0.204209
H       -3.120167    0.855632   -1.289354
H       -3.232744    1.698024    0.342825

33
Ni-A-s_094, G=-766.933096 a.u.
C        2.599779    1.498864   -0.017236
C        1.398243    0.792662   -0.003914
C        1.382457   -0.605943   -0.000758
C        2.595199   -1.297571   -0.009576
C        3.805071   -0.603467   -0.021363
C        3.803076    0.790183   -0.025676
H        2.616339    2.581391   -0.021485
H        2.602939   -2.382846   -0.008359
H        4.741234   -1.151623   -0.028209
H        4.739248    1.339070   -0.035927
C       -0.033216   -2.169656    1.215722
H       -1.004825   -2.665287    1.208553
H        0.752738   -2.932454    1.225052
H        0.057334   -1.555034    2.113509
C        0.104017    2.855261    0.044984
H       -0.947040    3.125592    0.077719
H        0.613606    3.215367    0.942253
H        0.570861    3.261058   -0.856134
N        0.081751   -1.297133    0.005057
C       -0.058231   -2.124731   -1.235026
H        0.726318   -2.887763   -1.286302
H       -1.031087   -2.618087   -1.228673
H        0.017530   -1.477927   -2.111322
O        0.146632    1.409294    0.007940
Ni      -1.354456    0.115572    0.009774
C       -2.985639    1.374294    0.140069
H       -3.010719    1.492409    1.223859
H       -3.040400    2.289930   -0.442156
C       -3.349696    0.156627   -0.447814
H       -3.593504    0.116649   -1.508097
C       -3.005674   -1.023941    0.242180
H       -3.069523   -1.051598    1.330702
H       -3.093929   -1.984771   -0.257124

37
Ni-A-s_095, G=-1072.988020 a.u.
C       -1.454692   -0.834356   -0.002325
C       -1.562850    0.564490    0.001106
C       -2.833126    1.162301   -0.002021
C       -3.984309    0.379836   -0.008734
C       -3.870126   -1.012473   -0.014264
C       -2.614327   -1.617935   -0.011844
H       -2.922715    2.245322    0.000931
H       -4.962958    0.849364   -0.010359
H       -4.761382   -1.632394   -0.020819
H       -2.553074   -2.701236   -0.017903
N       -0.115771   -1.476720   -0.003292
P       -0.003604    1.509625    0.005464
C        0.019758   -2.358228    1.198987
H       -0.751371   -3.136142    1.212807
H        0.999765   -2.835844    1.180554
H       -0.073214   -1.751880    2.102419
C        0.042552   -2.293879   -1.248417
H        1.028449   -2.760073   -1.244104
H       -0.721704   -3.076890   -1.310559
H       -0.046485   -1.642332   -2.120109
C       -0.076154    2.636326    1.461143
H        0.825046    3.256995    1.485139
H       -0.952362    3.290839    1.412477
H       -0.120349    2.051083    2.383808
C       -0.076635    2.642177   -1.445775
H       -0.958392    3.289411   -1.399050
H        0.819759    3.269840   -1.461890
H       -0.110526    2.060653   -2.371170
Ni       1.434076   -0.142615    0.012986
C        3.135460   -1.403847    0.248749
H        3.105517   -1.417356    1.338517
H        3.251672   -2.367924   -0.237665
C        3.452973   -0.228975   -0.428065
H        3.700875   -0.275041   -1.487611
C        3.082297    1.014392    0.144411
H        3.152895    1.147883    1.224743
H        3.195956    1.922630   -0.440384

31
Ni-A-s_096, G=-1088.705235 a.u.
C        3.801092   -1.340997   -0.011938
C        2.472387   -1.695296   -0.007897
C        1.268766   -0.912643   -0.000087
C        4.383174   -0.049557   -0.004863
C        1.236331    0.527481    0.002130
C        3.717483    1.152402    0.006212
C        2.318776    1.384398    0.008926
H        4.502082   -2.171945   -0.019983
H        2.281213   -2.765457   -0.012280
H        5.469299   -0.011463   -0.007136
H        4.329567    2.050232    0.013678
N       -0.108365    1.160089    0.009462
C       -0.274839    2.046011   -1.187694
H       -0.152973    1.450615   -2.094964
H       -1.278411    2.469669   -1.167341
H        0.449426    2.868585   -1.194789
H        2.069241    2.441346    0.019468
C       -0.293373    1.946544    1.272907
H       -1.299053    2.366910    1.275009
H       -0.180244    1.280487    2.130762
H        0.430968    2.765964    1.352151
S       -0.182469   -1.819205    0.010538
Ni      -1.640853   -0.188040   -0.017019
C       -3.247376   -1.417437   -0.170938
H       -3.285780   -1.538518   -1.253431
H       -3.283208   -2.336699    0.406020
C       -3.646564   -0.199629    0.419073
H       -3.892093   -0.171137    1.479490
C       -3.350167    0.990676   -0.255731
H       -3.363033    1.013832   -1.345826
H       -3.489201    1.947649    0.240281

29
Ni-A-s_097, G=-1050.263786 a.u.
C       -1.482497   -0.927289    0.000232
C       -1.449349    0.476224   -0.000500
C       -2.633301    1.220920    0.001287
C       -3.871391    0.581432    0.007713
C       -3.918330   -0.816454    0.010551
C       -2.742411   -1.558167    0.005998
H       -2.598113    2.307091   -0.003992
H       -4.785746    1.167411    0.009662
H       -4.876903   -1.329090    0.015894
H       -2.778787   -2.643728    0.007266
N       -0.132429    1.153851   -0.013959
C       -0.004915    2.047261    1.171345
H        0.972781    2.531821    1.153329
H       -0.784734    2.819227    1.176491
H       -0.095400    1.445736    2.078109
C        0.010731    1.945718   -1.268433
H        0.992100    2.424437   -1.282465
H       -0.076133    1.271374   -2.122623
H       -0.766129    2.718076   -1.342343
S        0.006550   -1.877360   -0.012103
Ni       1.396993   -0.177177    0.015440
C        3.022047   -1.372650    0.183229
H        3.073432   -1.493047    1.264324
H        3.071024   -2.290471   -0.393851
C        3.386774   -0.145737   -0.413105
H        3.610556   -0.119339   -1.479021
C        3.086536    1.051449    0.251520
H        3.115613    1.093738    1.340107
H        3.209464    2.002279   -0.260859

33
Ni-A-s_098, G=-1089.922109 a.u.
C        1.530839    0.716660   -0.216833
C        1.440292   -0.661499    0.012137
C        2.621775   -1.402232    0.137410
C        3.863640   -0.776202    0.042799
C        3.945330    0.597842   -0.193097
C        2.777679    1.342764   -0.334819
H        2.583933   -2.473117    0.307951
H        4.768335   -1.367263    0.144671
H        4.911764    1.084184   -0.278643
H        2.829332    2.407286   -0.543197
N        0.119840   -1.322624    0.091491
C       -0.007843   -2.054267    1.391456
H       -0.982323   -2.541387    1.430935
H        0.770129   -2.817576    1.497869
H        0.078042   -1.343073    2.215561
C       -0.015965   -2.287976   -1.047967
H       -0.992549   -2.770212   -0.991422
H        0.067678   -1.745159   -1.991634
H        0.764434   -3.056155   -1.008273
S        0.029399    1.676311   -0.434433
C        0.009251    2.707377    1.091907
H        0.872152    3.375675    1.074167
H       -0.906947    3.301120    1.058264
H        0.026631    2.085124    1.987712
Ni      -1.413105    0.003132   -0.079013
C       -3.080617    1.182502   -0.103115
H       -3.129456    1.451213    0.952843
H       -3.167643    2.006051   -0.805955
C       -3.418794   -0.123515   -0.507741
H       -3.661964   -0.318419   -1.550992
C       -3.058694   -1.185802    0.332394
H       -3.075179   -1.051939    1.414521
H       -3.140044   -2.210564   -0.018696

23
Ni-A-s_099, G=-1091.424643 a.u.
C       -3.492614    1.538898    0.004509
C       -4.274128    0.352568    0.009982
C       -3.829797   -0.947996    0.011114
C       -2.129748    1.695066   -0.000260
C       -2.491330   -1.418458    0.007965
C       -1.063572    0.725069    0.000296
C       -1.321415   -0.703928    0.004913
H       -4.062065    2.465089    0.003785
H       -5.351004    0.498029    0.013098
H       -4.586712   -1.727202    0.014952
H       -1.745190    2.711682   -0.004552
H       -2.383450   -2.500151    0.009087
O        0.123551    1.173054   -0.004256
Cl       0.167010   -1.679810    0.006072
Ni       1.689814    0.088221   -0.006145
C        3.098060    1.504420   -0.193869
H        3.123926    1.594835   -1.280082
H        2.955669    2.429216    0.357550
C        3.650328    0.372268    0.441036
H        3.890213    0.404074    1.502247
C        3.489339   -0.862038   -0.208802
H        3.520966   -0.919157   -1.297383
H        3.684543   -1.789471    0.322873

23
Ni-A-s_100, G=-731.061104 a.u.
C       -3.495611    1.324475    0.000159
C       -4.180605    0.078656    0.016961
C       -3.644589   -1.188576    0.024344
C       -2.148754    1.598964   -0.010730
C       -2.274230   -1.554343    0.017185
C       -1.026001    0.705474   -0.007010
C       -1.191821   -0.728191    0.005011
H       -4.141353    2.199229   -0.004439
H       -5.265227    0.143016    0.024120
H       -4.343585   -2.019727    0.036727
H       -1.847379    2.643182   -0.023069
H       -2.044753   -2.617228    0.022722
O        0.151786    1.185170   -0.016385
F        0.035101   -1.368287    0.001506
Ni       1.646717    0.002288   -0.006625
C        3.192820    1.241985   -0.153294
H        3.254803    1.369243   -1.234455
H        3.144491    2.157274    0.429970
C        3.619016    0.032922    0.449140
H        3.860128    0.004165    1.510137
C        3.319555   -1.149000   -0.240024
H        3.335657   -1.173436   -1.330385
H        3.390273   -2.110750    0.261254

27
Ni-A-s_101, G=-746.329340 a.u.
C        3.508162   -1.515202    0.007787
C        4.205010   -0.283339    0.022574
C        3.664012    0.981917    0.024974
C        2.154347   -1.755046   -0.004848
C        2.302517    1.374076    0.013472
C        1.042646   -0.854110   -0.004839
C        1.166746    0.599392    0.000967
H        4.134449   -2.404036    0.006521
H        5.289345   -0.348854    0.032261
H        4.368885    1.808803    0.036625
H        1.831802   -2.792828   -0.014982
H        2.155010    2.448159    0.016292
O       -0.090246    1.173012   -0.008925
O       -0.127260   -1.358773   -0.012079
C       -0.236774    2.615476   -0.019095
H        0.203670    3.039688    0.886787
H        0.229078    3.029681   -0.916792
H       -1.307892    2.796199   -0.035747
Ni      -1.608185   -0.180065   -0.006843
C       -3.083277   -1.524468   -0.205450
H       -3.125690   -1.597903   -1.292306
H       -2.978079   -2.463141    0.330331
C       -3.575332   -0.379047    0.452923
H       -3.807340   -0.418614    1.515716
C       -3.360859    0.859112   -0.175339
H       -3.416139    0.938766   -1.261782
H       -3.531060    1.779427    0.377965

25
Ni-A-s_102, G=-973.778066 a.u.
C        3.644598   -1.414837    0.057434
C        2.376588   -1.911364   -0.037774
C        1.259759   -1.008167   -0.058881
C        1.541564    0.452498    0.004190
C        2.898608    0.909283    0.109222
C        3.915055    0.001566    0.134882
H        4.486530   -2.101014    0.077831
H        2.170379   -2.974731   -0.092556
H        3.106559    1.972798    0.168787
H        4.944946    0.334309    0.213021
O        0.068030   -1.440070   -0.130946
C        0.383288    3.152008    0.019242
H        1.283529    3.447713   -0.527660
H       -0.478952    3.680542   -0.395732
H        0.493501    3.439885    1.072016
P        0.095932    1.347485   -0.103056
Ni      -1.448557   -0.231817   -0.069774
C       -2.945221   -1.666244   -0.050705
H       -2.972396   -1.764502   -1.137282
H       -2.806243   -2.584781    0.510598
C       -3.398953   -0.500532    0.572347
H       -3.562871   -0.495841    1.648467
C       -3.232618    0.723122   -0.115723
H       -3.355253    0.757053   -1.199856
H       -3.389369    1.663737    0.404034

31
Ni-A-s_103, G=-1052.379501 a.u.
C        3.564103   -1.827419    0.012295
C        2.206245   -1.998008    0.004295
C        1.135831   -1.025186    0.000408
C        4.330326   -0.626794    0.018618
C        1.332979    0.419009    0.002933
C        3.869516    0.665445    0.016668
C        2.518611    1.115121    0.008451
H        4.147978   -2.744822    0.014299
H        1.831475   -3.018394    0.000542
H        5.409207   -0.759292    0.025322
H        4.619157    1.452334    0.022029
O       -0.044108   -1.504837   -0.007936
C       -0.216094    2.455126   -1.457911
H       -0.143259    1.872017   -2.380192
H       -1.139013    3.042773   -1.494653
H        0.633378    3.143213   -1.397323
H        2.427748    2.200581    0.007431
C       -0.232692    2.447054    1.454263
H       -1.154111    3.037499    1.480820
H       -0.175499    1.858432    2.374098
H        0.620177    3.132154    1.409363
P       -0.294555    1.323173   -0.005379
Ni      -1.634647   -0.432317   -0.009017
C       -3.046661   -1.971630   -0.222612
H       -2.984484   -1.998954   -1.310706
H       -2.919211   -2.920224    0.289191
C       -3.597342   -0.873146    0.432866
H       -3.836279   -0.950539    1.492400
C       -3.453292    0.410407   -0.155986
H       -3.540153    0.516500   -1.238403
H       -3.724989    1.292807    0.416705

21
Ni-A-s_104, G=-990.727460 a.u.
C       -1.301067    0.788206   -0.042099
C       -1.475796   -0.710588    0.000548
C       -2.795877   -1.249187    0.081854
C       -3.863555   -0.397427    0.106757
C       -3.700485    1.046281    0.058520
C       -2.474875    1.629011   -0.013701
H       -2.927709   -2.325511    0.117517
H       -4.871018   -0.798311    0.163510
H       -4.593781    1.663186    0.083302
H       -2.332346    2.703610   -0.047612
O       -0.143639    1.262194   -0.103164
S       -0.088540   -1.637804   -0.064296
Ni       1.384680    0.074458   -0.063214
C        2.921259    1.451879   -0.105032
H        2.948203    1.517186   -1.194447
H        2.825653    2.392306    0.429076
C        3.350879    0.291739    0.548501
H        3.531810    0.312119    1.621649
C        3.130053   -0.942226   -0.102528
H        3.231083   -1.012222   -1.187549
H        3.239608   -1.875998    0.441672

23
Ni-A-s_105, G=-1029.674763 a.u.
C        3.508900    1.490381   -0.012143
C        4.260003    0.306121   -0.008841
C        3.764342   -0.990621   -0.001381
C        2.136279    1.663214   -0.009648
C        2.436325   -1.436582    0.003372
C        1.066095    0.721822   -0.006825
C        1.223010   -0.739241   -0.000824
H        4.087086    2.412602   -0.016743
H        5.341400    0.417678   -0.011513
H        4.509171   -1.784145    0.001496
H        1.773038    2.688073   -0.011972
H        2.320250   -2.518252    0.010033
O       -0.118608    1.210933   -0.010073
S       -0.253866   -1.654280   -0.001203
Ni      -1.633096    0.078571    0.002704
C       -3.125143    1.499285    0.233603
H       -3.115976    1.549676    1.321706
H       -3.054605    2.448316   -0.288891
C       -3.597011    0.357726   -0.425304
H       -3.816224    0.412955   -1.490886
C       -3.386799   -0.907801    0.171734
H       -3.460768   -1.020244    1.253069
H       -3.561954   -1.811461   -0.404640

27
Ni-A-s_106, G=-1069.315608 a.u.
C       -3.532617   -1.637199    0.217425
C       -4.291842   -0.469675   -0.073970
C       -3.823506    0.791666   -0.347315
C       -2.174827   -1.804523    0.284481
C       -2.473972    1.233758   -0.405282
C       -1.095509   -0.865268    0.084526
C       -1.299556    0.548062   -0.199787
H       -4.120000   -2.531425    0.411496
H       -5.370845   -0.600137   -0.079310
H       -4.566874    1.557366   -0.551638
H       -1.806494   -2.799101    0.522560
H       -2.360523    2.286227   -0.657799
O        0.081167   -1.335938    0.176528
S        0.241412    1.489952   -0.381180
C        0.260903    2.470924    1.180054
H        0.218899    1.818281    2.053011
H        1.199125    3.030476    1.173459
H       -0.576603    3.170991    1.176165
Ni       1.640338   -0.261842   -0.064006
C        3.053922   -1.690105    0.319600
H        3.087491   -1.570083    1.402720
H        2.894949   -2.700819   -0.043489
C        3.580395   -0.702387   -0.523886
H        3.769793   -0.932604   -1.570942
C        3.456459    0.642725   -0.115175
H        3.568898    0.899733    0.939203
H        3.661701    1.443055   -0.820639

21
Ni-A-s_107, G=-1052.975163 a.u.
C       -1.548918    0.623884    0.007719
C       -1.271381   -0.759753    0.000377
C       -2.416978   -1.594740    0.001771
C       -3.700588   -1.062276    0.008535
C       -3.917579    0.322539    0.013889
C       -2.819278    1.182626    0.013106
H       -2.250367   -2.667835   -0.003591
H       -4.552334   -1.737919    0.009407
H       -4.924048    0.728829    0.019578
H       -2.946061    2.260901    0.017898
O       -0.054110   -1.258228   -0.009535
Cl      -0.097762    1.682035    0.006697
Ni       1.392580   -0.090125   -0.011105
C        3.183947    0.908465   -0.209109
H        3.234474    0.965602   -1.296157
H        3.369186    1.836842    0.323957
C        3.343451   -0.323737    0.445549
H        3.556711   -0.343395    1.513185
C        2.823276   -1.475699   -0.184835
H        2.870598   -1.580710   -1.268200
H        2.688703   -2.395425    0.375292

21
Ni-A-s_108, G=-692.606745 a.u.
C        1.397015   -0.688818    0.004796
C        1.247719    0.706023   -0.015855
C        2.459233    1.431068   -0.005279
C        3.685395    0.766293    0.021959
C        3.764906   -0.631357    0.039847
C        2.584675   -1.384981    0.030011
H        2.404107    2.515454   -0.021282
H        4.600973    1.352290    0.029451
H        4.727043   -1.132865    0.062385
H        2.586959   -2.470433    0.043368
O        0.049961    1.266869   -0.048094
F        0.169923   -1.391391   -0.007347
Ni      -1.317986    0.011641   -0.021742
C       -2.995672   -1.170571   -0.229250
H       -3.046055   -1.192312   -1.317718
H       -3.060375   -2.133293    0.270207
C       -3.267690    0.010039    0.473451
H       -3.464578   -0.031160    1.543641
C       -2.871922    1.234523   -0.123591
H       -2.974964    1.379828   -1.198633
H       -2.820433    2.140797    0.471718

25
Ni-A-s_109, G=-707.865604 a.u.
C        2.425307   -1.660646    0.004313
C        1.240825   -0.901107    0.001113
C        1.390406    0.504850    0.009062
C        2.620917    1.142921    0.016902
C        3.782245    0.357032    0.020276
C        3.673086   -1.034586    0.014263
H        2.335713   -2.742932   -0.002211
H        2.696639    2.225483    0.021562
H        4.755550    0.837963    0.027979
H        4.572765   -1.644967    0.016871
O        0.032216   -1.441934   -0.010529
O        0.142527    1.162956    0.005106
C        0.126233    2.589271   -0.019300
H       -0.920974    2.886396   -0.027209
H        0.623526    2.988217    0.871719
H        0.628100    2.958652   -0.920409
Ni      -1.324971   -0.173834   -0.010404
C       -2.839499   -1.467719   -0.210057
H       -2.901678   -1.546306   -1.294851
H       -2.759028   -2.405990    0.329033
C       -3.282708   -0.301604    0.449766
H       -3.489331   -0.334120    1.518607
C       -3.055449    0.937154   -0.175216
H       -3.127355    1.026572   -1.259151
H       -3.200862    1.856818    0.386020

29
Ni-A-s_110, G=-1013.920083 a.u.
C        3.693465   -1.480322    0.012086
C        2.400479   -1.982209    0.012230
C        1.284422   -1.105555    0.006739
C        1.553913    0.293981    0.003711
C        2.869925    0.781680    0.003036
C        3.947076   -0.097056    0.007124
H        4.530318   -2.175601    0.015604
H        2.209830   -3.051455    0.015473
H        3.050255    1.855862    0.000159
H        4.966426    0.277321    0.007386
O        0.057037   -1.585138    0.005243
C        0.096688    2.417754    1.446186
H        0.988348    3.053275    1.409887
H       -0.794023    3.054666    1.457111
H        0.118992    1.831416    2.369019
C        0.105105    2.423920   -1.441760
H        0.995178    3.060990   -1.396591
H        0.135226    1.841654   -2.366982
H       -0.786450    3.059554   -1.456606
P        0.036451    1.268957   -0.000436
Ni      -1.404871   -0.404848   -0.002815
C       -2.908882   -1.853839   -0.224785
H       -2.843375   -1.904223   -1.310877
H       -2.836611   -2.798253    0.304177
C       -3.386597   -0.710522    0.413825
H       -3.619555   -0.764559    1.477009
C       -3.175134    0.563593   -0.175259
H       -3.254680    0.676023   -1.257280
H       -3.409317    1.457254    0.397114

23
Ni-A-s_111, G=-1029.674763 a.u.
C       -3.764347   -0.990615   -0.001366
C       -4.260005    0.306130   -0.008829
C       -3.508899    1.490387   -0.012141
C       -2.436333   -1.436580    0.003380
C       -2.136276    1.663214   -0.009657
C       -1.223014   -0.739244   -0.000828
C       -1.066096    0.721818   -0.006841
H       -4.509179   -1.784136    0.001520
H       -5.341401    0.417689   -0.011493
H       -4.087080    2.412610   -0.016740
H       -2.320261   -2.518250    0.010046
H       -1.773031    2.688071   -0.011988
O        0.118611    1.210923   -0.010100
S        0.253859   -1.654285   -0.001215
Ni       1.633099    0.078572    0.002706
C        3.386804   -0.907802    0.171731
H        3.460765   -1.020257    1.253065
H        3.561958   -1.811456   -0.404654
C        3.597020    0.357731   -0.425290
H        3.816235    0.412972   -1.490871
C        3.125147    1.499284    0.233625
H        3.115976    1.549667    1.321728
H        3.054613    2.448319   -0.288861

25
Ni-A-s_112, G=-1030.861026 a.u.
C       -1.524624    0.453232   -0.226961
C       -1.282054   -0.907417    0.098663
C       -2.425115   -1.730973    0.262572
C       -3.703815   -1.216553    0.099145
C       -3.916263    0.130594   -0.237273
C       -2.814773    0.963304   -0.408215
H       -2.264516   -2.774767    0.515950
H       -4.559030   -1.876021    0.228910
H       -4.922326    0.515624   -0.372523
H       -2.948265    2.006961   -0.683852
O       -0.068872   -1.394793    0.242690
S       -0.063268    1.463817   -0.439067
C       -0.000286    2.398795    1.148009
H        0.928849    2.974597    1.155853
H       -0.853052    3.079926    1.189822
H       -0.026535    1.711558    1.995366
Ni       1.376060   -0.252391   -0.064107
C        2.837833   -1.601068    0.391537
H        2.875527   -1.441625    1.468572
H        2.708982   -2.628452    0.067272
C        3.322600   -0.626609   -0.494800
H        3.504048   -0.897185   -1.534201
C        3.166744    0.733811   -0.155028
H        3.274950    1.050245    0.883057
H        3.353484    1.500646   -0.901558

25
Ni-A-s_113, G=-1092.609971 a.u.
C        3.819859    0.719323    0.244666
C        2.580918    1.356146    0.132541
C        1.424616    0.591388   -0.021887
C        1.541107   -0.800489   -0.052447
C        2.765761   -1.444415    0.057690
C        3.918121   -0.670364    0.206268
H        4.711651    1.325498    0.365677
H        2.531590    2.437160    0.171921
H        2.815704   -2.527647    0.028525
H        4.882968   -1.158070    0.294550
O        0.147890    1.142219   -0.149061
C        0.067447    2.575708   -0.373031
H       -0.970774    2.785367   -0.614486
H        0.361431    3.109175    0.534025
H        0.709752    2.847138   -1.213511
Cl       0.065624   -1.774972   -0.238374
Ni      -1.452387   -0.058326   -0.012962
C       -3.146146   -1.180952   -0.104308
H       -3.315282   -1.144808   -1.181033
H       -3.149748   -2.169477    0.346891
C       -3.361735   -0.040331    0.688841
H       -3.468091   -0.132822    1.767974
C       -3.035556    1.200536    0.109231
H       -3.221334    1.371847   -0.952072
H       -2.966109    2.087256    0.733935

25
Ni-A-s_114, G=-732.244958 a.u.
C        3.796969    0.418427    0.083662
C        2.620301    1.177216    0.051328
C        1.395960    0.516450   -0.004579
C        1.394622   -0.874494   -0.025140
C        2.534336   -1.646589    0.005233
C        3.761545   -0.975567    0.061007
H        4.750218    0.934648    0.127735
H        2.673698    2.258988    0.070592
H        2.462720   -2.728673   -0.013849
H        4.682321   -1.548024    0.087184
O        0.142162    1.125492   -0.045166
F        0.139661   -1.486333   -0.080309
C        0.101740    2.574207   -0.106413
H       -0.948908    2.842043   -0.182395
H        0.535468    2.991458    0.805555
H        0.644069    2.916337   -0.990963
Ni      -1.390948   -0.152368   -0.015496
C       -2.946114   -1.432301   -0.250235
H       -3.013550   -1.408667   -1.338626
H       -2.876081   -2.417085    0.204298
C       -3.339831   -0.323141    0.513869
H       -3.535225   -0.427541    1.579406
C       -3.069890    0.946477   -0.044747
H       -3.191975    1.108611   -1.116605
H       -3.128268    1.833155    0.581762

33
Ni-A-s_115, G=-1053.571793 a.u.
C        2.599546    1.727230   -0.019901
C        1.454093    0.932231    0.005935
C        1.548438   -0.469707    0.000588
C        2.818694   -1.061511   -0.028988
C        3.971392   -0.278752   -0.053343
C        3.853422    1.110635   -0.049386
H        2.543135    2.807990   -0.020407
H        2.907446   -2.144588   -0.032836
H        4.949684   -0.747379   -0.076028
H        4.742729    1.732929   -0.070289
C        0.056153   -2.495299    1.518798
H       -0.841552   -3.120268    1.556711
H        0.937305   -3.144510    1.495169
H        0.091420   -1.878883    2.421212
C        0.058862    2.923848    0.124863
H       -1.001770    3.144293    0.194945
H        0.576627    3.277737    1.019932
H        0.479983    3.382240   -0.773611
C        0.052899   -2.577296   -1.396878
H        0.926365   -3.234070   -1.334121
H       -0.850703   -3.194884   -1.403426
H        0.097999   -2.013022   -2.332403
O        0.161791    1.480976    0.037515
P       -0.009127   -1.415500    0.029104
Ni      -1.451277    0.255481   -0.011000
C       -3.092210   -0.848756   -0.220478
H       -3.136796   -0.972023   -1.303604
H       -3.229404   -1.761956    0.351868
C       -3.480403    0.393873    0.355301
H       -3.778278    0.431157    1.401873
C       -3.120912    1.567607   -0.294377
H       -3.018084    1.595877   -1.379599
H       -3.237613    2.525996    0.203116

27
Ni-A-s_116, G=-1069.293953 a.u.
C        3.773480   -1.251218    0.004054
C        4.348299    0.027522   -0.138402
C        3.676395    1.230130   -0.198885
C        2.441207   -1.606315    0.085351
C        2.289668    1.479584   -0.114205
C        1.243711   -0.834447    0.066971
C        1.222428    0.609685    0.027843
H        4.473611   -2.081965    0.042851
H        5.431800    0.066857   -0.207888
H        4.287197    2.120646   -0.319944
H        2.254460   -2.673563    0.173017
H        2.039578    2.531385   -0.179951
O       -0.054343    1.132664    0.127089
C       -0.235088    2.560977    0.343045
H        0.385003    2.887515    1.180834
H        0.004890    3.112092   -0.569516
H       -1.285862    2.681813    0.586708
S       -0.219640   -1.730191    0.113630
Ni      -1.677356   -0.085899   -0.007831
C       -3.279154   -1.252550   -0.272495
H       -3.251891   -1.401738   -1.351821
H       -3.371456   -2.155730    0.323791
C       -3.706299   -0.010295    0.259418
H       -4.045595    0.050081    1.291978
C       -3.326772    1.150187   -0.417298
H       -3.218385    1.147251   -1.502145
H       -3.475635    2.122723    0.044191

25
Ni-A-s_117, G=-1030.848951 a.u.
C        3.853600    0.678209   -0.006383
C        2.615017    1.327517   -0.001066
C        1.448090    0.567120    0.007361
C        1.470000   -0.837885    0.008203
C        2.728230   -1.460487    0.002111
C        3.906405   -0.715088   -0.004445
H        4.765042    1.268511   -0.012160
H        2.582818    2.410642   -0.003690
H        2.766171   -2.545947    0.002637
H        4.865569   -1.225574   -0.008526
O        0.166843    1.149996    0.012302
C        0.092564    2.581290    0.028874
H       -0.964940    2.830753    0.045588
H        0.586332    2.974207    0.923665
H        0.561140    2.995461   -0.869889
S       -0.026604   -1.781372    0.017900
Ni      -1.413596   -0.072424   -0.005628
C       -3.031881   -1.222845   -0.200351
H       -3.104582   -1.326979   -1.282120
H       -3.083316   -2.149132    0.363100
C       -3.394968   -0.000761    0.420639
H       -3.624528    0.012302    1.485077
C       -3.085957    1.197771   -0.230078
H       -3.094215    1.254547   -1.318110
H       -3.190501    2.142038    0.298017

29
Ni-A-s_118, G=-1070.505138 a.u.
C       -3.800925    0.924510   -0.273987
C       -2.568207    1.520919    0.009514
C       -1.423206    0.728028    0.050105
C       -1.509406   -0.651022   -0.193791
C       -2.745547   -1.230546   -0.490986
C       -3.896867   -0.443673   -0.522751
H       -4.688867    1.547916   -0.307712
H       -2.521623    2.588552    0.184103
H       -2.799034   -2.294327   -0.702480
H       -4.856198   -0.895170   -0.752296
O       -0.152063    1.242620    0.322625
C       -0.068475    2.617285    0.774727
H        0.963596    2.772557    1.077138
H       -0.330587    3.296040   -0.040979
H       -0.734031    2.760942    1.629076
S       -0.022762   -1.654776   -0.177654
C       -0.037191   -2.341910    1.533577
H        0.877179   -2.929182    1.646728
H       -0.071442   -1.544068    2.276720
H       -0.904556   -2.996933    1.635182
Ni       1.431870    0.077362   -0.097712
C        3.122042   -0.992398   -0.338388
H        3.372731   -1.198738    0.703179
H        3.122984   -1.850660   -1.004060
C        3.313836    0.305507   -0.862778
H        3.367404    0.453483   -1.939846
C        3.031261    1.388213   -0.022312
H        3.230057    1.318132    1.048059
H        2.956819    2.391296   -0.432986

29
Ni-A-s_119, G=-1398.672736 a.u.
C        4.040142    0.309846   -0.012660
C        2.848505    1.033195   -0.010513
C        1.604073    0.379868    0.000877
C        1.623728   -1.017638    0.010015
C        2.792743   -1.768116    0.009022
C        4.011550   -1.086298   -0.002914
H        4.989790    0.835075   -0.021683
H        2.885792    2.119065   -0.017508
H        2.758172   -2.852138    0.016832
H        4.937082   -1.653408   -0.004618
P        0.007706    1.285931    0.005351
C        0.081465    2.421389   -1.441810
H       -0.823063    3.037291   -1.462937
H        0.953684    3.080284   -1.387322
H        0.129958    1.840858   -2.367277
C        0.078796    2.393746    1.474331
H       -0.820852    3.016409    1.500959
H        0.115516    1.795202    2.388753
H        0.957462    3.045402    1.437826
Cl       0.075298   -1.930649    0.027670
Ni      -1.549448   -0.301052   -0.005258
C       -3.234092   -1.561759   -0.244604
H       -3.163971   -1.598097   -1.332111
H       -3.320566   -2.517184    0.264468
C       -3.562828   -0.376746    0.407954
H       -3.831004   -0.401314    1.462756
C       -3.166919    0.851969   -0.187747
H       -3.218800    0.963225   -1.271799
H       -3.263302    1.774097    0.378531

31
Ni-A-s_120, G=-1375.347709 a.u.
C        3.855737   -1.565334    0.006356
C        2.512389   -1.859001    0.011123
C        1.355748   -1.006209    0.006210
C        4.506756   -0.304567   -0.003627
C        1.408835    0.435809    0.000531
C        3.916673    0.936264   -0.009683
C        2.530017    1.243076   -0.007228
H        4.516828   -2.428613    0.010553
H        2.270888   -2.918953    0.018838
H        5.593454   -0.331169   -0.006210
H        4.582097    1.795627   -0.016182
C       -0.202575    2.425575   -1.436854
H       -0.124905    1.850652   -2.364046
H       -1.137150    2.994764   -1.463456
H        0.632747    3.130434   -1.377855
H        2.334329    2.313816   -0.011607
C       -0.202897    2.387727    1.478491
H       -1.133415    2.962838    1.515026
H       -0.135249    1.787899    2.390496
H        0.639091    3.086250    1.441559
S       -0.142301   -1.857660    0.013106
P       -0.261500    1.278218    0.006012
Ni      -1.744922   -0.327303   -0.006426
C       -3.328745   -1.663647   -0.218563
H       -3.286949   -1.726798   -1.305901
H       -3.352074   -2.609687    0.313303
C       -3.751384   -0.485766    0.409203
H       -4.006296   -0.511337    1.467534
C       -3.466555    0.755943   -0.200953
H       -3.493748    0.841798   -1.287866
H       -3.646500    1.677029    0.345848

29
Ni-A-s_121, G=-1336.905085 a.u.
C        4.053908    0.273279   -0.019840
C        2.872403    1.009863   -0.013522
C        1.627875    0.363369    0.000698
C        1.548140   -1.047209    0.008272
C        2.753159   -1.777596    0.002767
C        3.981956   -1.125627   -0.011314
H        5.016053    0.777098   -0.030721
H        2.919691    2.097381   -0.019123
H        2.711016   -2.862904    0.008819
H        4.896877   -1.713242   -0.016165
P        0.032137    1.239005    0.011660
C        0.089274    2.404992   -1.421772
H       -0.816007    3.020415   -1.433309
H        0.965534    3.060168   -1.371998
H        0.130880    1.828873   -2.350562
C        0.096444    2.374736    1.469008
H       -0.807284    2.991974    1.496448
H        0.138911    1.778564    2.384932
H        0.974874    3.027902    1.429840
S       -0.003898   -1.915015    0.030699
Ni      -1.526304   -0.300654    0.000911
C       -3.145964   -1.576974   -0.225982
H       -3.108019   -1.658201   -1.311163
H       -3.199491   -2.513453    0.319590
C       -3.526357   -0.375354    0.388617
H       -3.773361   -0.386133    1.449755
C       -3.206709    0.858533   -0.221543
H       -3.233117    0.949975   -1.307537
H       -3.364507    1.782985    0.327292

33
Ni-A-s_122, G=-1376.565730 a.u.
C        4.045481    0.471195   -0.008079
C        2.853719    1.187985    0.090860
C        1.615394    0.534535   -0.004459
C        1.601698   -0.856742   -0.205386
C        2.794912   -1.575992   -0.327358
C        4.015485   -0.909788   -0.217804
H        4.995936    0.989868    0.069837
H        2.891954    2.263165    0.244220
H        2.773524   -2.645494   -0.514837
H        4.942011   -1.468327   -0.308220
P        0.014113    1.425765    0.093199
C        0.086069    2.714859   -1.221164
H       -0.818798    3.328870   -1.176155
H        0.958716    3.363433   -1.094621
H        0.136270    2.239117   -2.204574
C        0.066380    2.379317    1.669000
H       -0.835980    2.993112    1.749977
H        0.097175    1.692957    2.519757
H        0.942467    3.034469    1.708276
S        0.033825   -1.747305   -0.380688
C       -0.008174   -2.725530    1.178157
H        0.010311   -2.071040    2.050756
H       -0.932865   -3.306216    1.159124
H        0.846094   -3.405030    1.191505
Ni      -1.530633   -0.144057   -0.117674
C       -3.218445   -1.333062   -0.496388
H       -3.163453   -1.245356   -1.581652
H       -3.338893   -2.339924   -0.107930
C       -3.548506   -0.226099    0.290383
H       -3.818469   -0.376945    1.334551
C       -3.159230    1.063309   -0.143423
H       -3.183217    1.303940   -1.207007
H       -3.266665    1.909481    0.528847

23
Ni-A-s_123, G=-1414.389757 a.u.
C       -3.792110   -1.282437    0.002773
C       -4.448396   -0.028352    0.003099
C       -3.863504    1.217970   -0.000060
C       -2.445507   -1.574113   -0.000100
C       -2.484529    1.532262   -0.005331
C       -1.280965   -0.735392   -0.005193
C       -1.387735    0.696923   -0.009418
H       -4.447261   -2.149912    0.005922
H       -5.534718   -0.058821    0.006537
H       -4.529029    2.076568    0.001134
H       -2.204187   -2.633805    0.001484
H       -2.260865    2.595793   -0.007513
S        0.212810   -1.577685   -0.007670
Cl       0.151748    1.600928   -0.023418
Ni       1.776054   -0.005847    0.004021
C        3.356592   -1.228449    0.184876
H        3.395857   -1.335054    1.269067
H        3.371580   -2.155044   -0.381782
C        3.772749   -0.019912   -0.423595
H        4.023483   -0.003861   -1.482609
C        3.478498    1.174317    0.241861
H        3.461301    1.210166    1.331301
H        3.579100    2.127969   -0.268780

27
Ni-A-s_124, G=-1392.281482 a.u.
C       -3.820011   -1.397461    0.154858
C       -4.464627   -0.158381   -0.083841
C       -3.867558    1.059246   -0.314084
C       -2.476740   -1.693376    0.206380
C       -2.483075    1.355500   -0.365703
C       -1.310981   -0.869691    0.049956
C       -1.372930    0.551101   -0.185012
H       -4.483757   -2.243005    0.317665
H       -5.551329   -0.179784   -0.086588
H       -4.526964    1.905363   -0.487315
H       -2.241948   -2.736169    0.404019
H       -2.266125    2.397202   -0.592762
S        0.178415   -1.717483    0.161976
S        0.212666    1.426311   -0.367205
C        0.214623    2.480121    1.144089
H        0.159906    1.865886    2.043764
H        1.155826    3.033684    1.122686
H       -0.617683    3.184872    1.100570
Ni       1.741246   -0.170152   -0.075414
C        3.325002   -1.418899    0.239773
H        3.355712   -1.371063    1.328330
H        3.329712   -2.415630   -0.190971
C        3.732072   -0.312768   -0.530107
H        3.954015   -0.447402   -1.587320
C        3.462743    0.975067   -0.037896
H        3.502274    1.165786    1.035155
H        3.587069    1.840511   -0.682453

21
Ni-A-s_125, G=-1375.956921 a.u.
C       -2.817730    1.376594    0.005825
C       -1.618130    0.672313    0.011770
C       -1.518082   -0.724325    0.006225
C       -2.749891   -1.416048   -0.004301
C       -3.966092   -0.742348   -0.009244
C       -4.010631    0.656434   -0.004564
H       -2.816148    2.461926    0.010169
H       -2.726528   -2.501666   -0.008968
H       -4.890544   -1.313385   -0.017214
H       -4.959863    1.183201   -0.008401
S        0.002017   -1.625082    0.012015
Cl      -0.100872    1.627206    0.026538
Ni       1.504097   -0.002830   -0.004455
C        3.209730    1.190639   -0.246329
H        3.207210    1.231326   -1.334866
H        3.316878    2.141448    0.268077
C        3.483731   -0.008266    0.420289
H        3.714423    0.010015    1.484213
C        3.071536   -1.223204   -0.185274
H        3.131462   -1.340857   -1.266524
H        3.084299   -2.144699    0.388480

25
Ni-A-s_126, G=-1353.843503 a.u.
C       -1.594641    0.521518   -0.209415
C       -1.530407   -0.856932    0.075678
C       -2.756322   -1.548103    0.169373
C       -3.968977   -0.894063   -0.020640
C       -4.008765    0.473460   -0.319282
C       -2.812438    1.178429   -0.420889
H       -2.738550   -2.611436    0.389645
H       -4.895328   -1.457866    0.055787
H       -4.956593    0.978489   -0.479581
H       -2.816962    2.237268   -0.667460
S       -0.063478    1.454713   -0.337190
S       -0.006417   -1.726472    0.307850
C       -0.019446    2.268992    1.312985
H       -0.063747    1.516280    2.101755
H        0.917126    2.828219    1.377002
H       -0.864631    2.956356    1.392879
Ni       1.491807   -0.149739   -0.100268
C        3.180682    0.948887   -0.614749
H        3.129540    0.812546   -1.694329
H        3.340226    1.968948   -0.276026
C        3.499992   -0.130784    0.224497
H        3.790243    0.067055    1.255696
C        3.068349   -1.426732   -0.129932
H        3.033175   -1.727616   -1.175922
H        3.125071   -2.235432    0.591727

25
Ni-A-s_127, G=-1415.603981 a.u.
C        2.795665   -1.541795    0.145820
C        1.608772   -0.821010    0.095429
C        1.574412    0.545440   -0.197925
C        2.786129    1.195712   -0.467118
C        3.989519    0.492468   -0.414415
C        3.993562   -0.869256   -0.108083
H        2.787802   -2.602307    0.373402
H        2.779154    2.250722   -0.724135
H        4.921283    1.007811   -0.623416
H        4.927881   -1.420440   -0.074013
S        0.041737    1.483949   -0.279145
C        0.015531    2.282170    1.383270
H        0.876929    2.948084    1.461718
H       -0.904284    2.869218    1.434712
H        0.033693    1.533613    2.176488
Cl       0.089808   -1.707356    0.406569
Ni      -1.525870   -0.143967   -0.094969
C       -3.143831   -1.428689   -0.216464
H       -3.005312   -1.704765   -1.262195
H       -3.256546   -2.250227    0.485406
C       -3.562232   -0.137971    0.128467
H       -3.935350    0.062041    1.131304
C       -3.125898    0.928508   -0.689121
H       -3.034261    0.789987   -1.766926
H       -3.250932    1.955755   -0.357699

27
Ni-A-s_128, G=-684.549269 a.u.
C        2.741528    1.419507   -0.051045
C        0.317975    2.136249   -0.029480
C        3.284651    0.180116   -0.021774
C        1.037820   -0.124210    0.008173
H        4.317185   -0.134114   -0.021505
N        2.231365   -0.741487    0.016180
N        1.363137    1.217934   -0.031175
C        2.448509   -2.189125    0.054012
H        2.887241   -2.523774   -0.889881
H        3.122610   -2.434432    0.878229
H        1.491051   -2.679523    0.209479
H        0.577016    3.193895   -0.060617
H        3.196908    2.397479   -0.080746
N       -0.870304    1.669227    0.009083
C       -2.005705    2.589926    0.011541
H       -2.624319    2.394873   -0.868776
H       -2.611549    2.405203    0.902778
H       -1.684566    3.637424    0.003064
Ni      -0.893895   -0.323360    0.013980
C       -2.935727   -0.662579    0.235663
H       -2.933469   -0.632907    1.326157
H       -3.689494   -0.054349   -0.254943
C       -2.336885   -1.724358   -0.443612
H       -2.546580   -1.864601   -1.502894
C       -1.186139   -2.322298    0.118524
H       -1.123274   -2.465061    1.198136
H       -0.615263   -3.025118   -0.480543

23
Ni-A-s_129, G=-665.134802 a.u.
C       -2.900697   -0.953694   -0.049885
C       -0.697554   -2.206715   -0.027529
C       -3.128643    0.376602   -0.023528
C       -0.868977    0.153707    0.009605
H       -4.056144    0.929258   -0.025866
N       -1.881960    1.026221    0.013972
N       -1.506846   -1.087035   -0.028575
C       -1.749544    2.485536    0.053730
H       -2.176098    2.917902   -0.854986
H       -2.275285    2.875663    0.928705
H       -0.692891    2.733493    0.120144
O        0.521762   -2.066630    0.009107
H       -1.183735   -3.186238   -0.059204
H       -3.575450   -1.795662   -0.079712
Ni       1.049161   -0.109422    0.017235
C        3.107918   -0.372152    0.256179
H        3.056874   -0.394568    1.345786
H        3.628397   -1.200053   -0.215469
C        2.840271    0.797383   -0.446636
H        3.091146    0.856996   -1.504294
C        1.888552    1.699774    0.100124
H        1.879252    1.884921    1.175390
H        1.527035    2.518186   -0.516073

23
Ni-A-s_130, G=-988.099403 a.u.
C        2.978146   -0.845782    0.110643
C        0.873893   -2.179641    0.056196
C        3.185741    0.484621    0.047049
C        0.926333    0.221514   -0.025515
H        4.102848    1.054068    0.049937
N        1.929494    1.108932   -0.039594
N        1.586774   -1.011327    0.061703
C        1.788893    2.565697   -0.119157
H        1.937041    3.008749    0.869670
H        2.537286    2.957604   -0.811124
H        0.795016    2.802801   -0.488539
H        1.459191   -3.094372    0.126699
H        3.664304   -1.676084    0.177152
S       -0.768138   -2.189526   -0.052737
Ni      -1.004947    0.097231   -0.038240
C       -3.076201    0.054313   -0.220009
H       -3.077346    0.069170   -1.311079
H       -3.686775   -0.713892    0.244860
C       -2.680056    1.180864    0.504755
H       -2.893546    1.231470    1.571095
C       -1.682664    2.017309   -0.042216
H       -1.664687    2.201726   -1.117531
H       -1.242995    2.792112    0.578123

26
Ni-A-s_131, G=-667.340157 a.u.
C       -1.546643    0.827416   -0.013832
C       -2.926169    1.007477   -0.027871
C       -3.751057   -0.121754   -0.017190
C       -3.162377   -1.382202    0.006460
C       -1.766989   -1.482257    0.016142
N       -0.971452   -0.405972    0.006588
H       -4.830861   -0.013176   -0.026870
H       -3.344219    2.008847   -0.045990
H       -3.762639   -2.285431    0.016566
H       -1.276223   -2.447897    0.031867
C       -0.588079    1.934082   -0.018216
H       -0.951342    2.963682   -0.036410
N        0.664946    1.654467   -0.000457
C        1.651625    2.731044   -0.004235
H        2.290848    2.631010    0.877780
H        2.282426    2.631615   -0.892524
H        1.177427    3.718285   -0.002002
Ni       0.998955   -0.277227    0.010333
C        1.557525   -2.233167    0.184050
H        1.518862   -2.315727    1.271039
H        1.053939   -3.021254   -0.369003
C        2.586518   -1.501536   -0.431858
H        2.791764   -1.649788   -1.490812
C        3.025747   -0.327113    0.202583
H        3.084270   -0.282287    1.291022
H        3.659952    0.373074   -0.333091

24
Ni-A-s_132, G=-628.837762 a.u.
C        1.800503    0.652098   -0.007609
C        3.185831    0.406202   -0.017305
C        3.331526   -0.986928   -0.012180
C        2.031121   -1.529057   -0.000349
N        1.109245   -0.547414    0.003171
H        3.972844    1.150092   -0.028258
H        4.257092   -1.548151   -0.015724
H        1.739361   -2.572072    0.005952
C        0.984450    1.806407   -0.011573
H        1.418869    2.809640   -0.022784
N       -0.313779    1.645719   -0.002473
C       -1.192041    2.800184   -0.008676
H       -0.624470    3.741055   -0.006739
H       -1.835921    2.785690   -0.896661
H       -1.845600    2.787695    0.871972
Ni      -0.785303   -0.256032    0.005072
C       -2.817727   -0.167779    0.193067
H       -2.897340   -0.103339    1.278502
H       -3.411461    0.551609   -0.363665
C       -2.426222   -1.372944   -0.418675
H       -2.615673   -1.511145   -1.482714
C       -1.452747   -2.170621    0.209323
H       -1.423844   -2.254356    1.295339
H       -0.981783   -2.981331   -0.338246

22
Ni-A-s_133, G=-647.917933 a.u.
C        1.545660    0.824175   -0.018299
C        2.936003    0.829137   -0.034852
C        3.606989   -0.399703   -0.017880
C        2.854747   -1.568904    0.014278
C        1.453773   -1.489649    0.026306
N        0.806849   -0.321525    0.010687
H        4.691480   -0.436128   -0.029245
H        3.478769    1.769095   -0.059579
H        3.331444   -2.543238    0.029364
H        0.843351   -2.384867    0.048559
C        0.723623    2.040041   -0.026568
H        1.197736    3.029070   -0.052494
O       -0.508100    1.947441   -0.003536
Ni      -1.130853    0.073202    0.013150
C       -3.132552    0.415055    0.224964
H       -3.144617    0.456359    1.314997
H       -3.588474    1.256494   -0.288328
C       -2.925617   -0.799338   -0.440666
H       -3.160951   -0.882651   -1.500297
C       -2.038295   -1.721547    0.156236
H       -2.032427   -1.846152    1.240172
H       -1.681548   -2.572081   -0.418977

24
Ni-A-s_134, G=-649.067309 a.u.
C       -0.994780    1.797756   -0.009219
H       -1.444720    2.791715   -0.016086
N        0.286817    1.628159    0.000319
C        1.165025    2.796977    0.002046
H        1.814600    2.759167    0.881432
H        1.797043    2.773977   -0.890795
H        0.593931    3.731314    0.015178
C       -1.857366    0.654701   -0.010610
C       -3.202203    0.409491   -0.027424
O       -1.176517   -0.557843    0.007052
C       -3.367305   -1.011221   -0.020042
H       -3.986208    1.154179   -0.044660
C       -2.122333   -1.557548    0.000178
H       -4.300856   -1.555558   -0.028779
H       -1.742096   -2.566658    0.012277
Ni       0.845262   -0.244109    0.008710
C        1.587024   -2.156023    0.237145
H        1.567125   -2.182192    1.327335
H        1.133707   -3.003366   -0.270187
C        2.506551   -1.345960   -0.436130
H        2.702231   -1.508731   -1.494519
C        2.833985   -0.105585    0.160757
H        2.948700   -0.036130    1.243367
H        3.362043    0.647450   -0.417296

26
Ni-A-s_135, G=-953.927028 a.u.
C        1.603347    0.890579    0.035722
C        2.987293    1.091835    0.061827
C        3.849448   -0.003707    0.024981
C        3.303371   -1.281509   -0.037976
C        1.914076   -1.416970   -0.053014
N        1.070698   -0.373224   -0.015653
H        4.924803    0.143072    0.043830
H        3.375774    2.103654    0.108022
H        3.927648   -2.167433   -0.071794
H        1.461464   -2.398966   -0.094279
C        0.673582    2.013085    0.054390
H        1.080865    3.018459    0.118229
C       -2.024176    3.128106    0.018191
H       -2.676772    3.149385   -0.860271
H       -2.653763    3.093704    0.913360
H       -1.414185    4.035014    0.038627
P       -0.954115    1.637407   -0.041756
Ni      -0.922017   -0.576930   -0.024594
C       -1.188049   -2.638993   -0.121380
H       -1.116403   -2.723297   -1.206469
H       -0.580767   -3.330245    0.455659
C       -2.302029   -2.030918    0.468640
H       -2.486474   -2.169142    1.532606
C       -2.913515   -0.957428   -0.209860
H       -2.971148   -0.962381   -1.299071
H       -3.657817   -0.350815    0.296973

22
Ni-A-s_136, G=-970.885984 a.u.
C       -1.631900    0.746691    0.025925
C       -3.028995    0.697638    0.048917
C       -3.670703   -0.543536    0.022470
C       -2.888450   -1.690909   -0.024571
C       -1.490852   -1.567802   -0.038615
N       -0.865130   -0.387003   -0.014356
H       -4.754018   -0.605266    0.037700
H       -3.598131    1.620880    0.084715
H       -3.334428   -2.679398   -0.048480
H       -0.861974   -2.448597   -0.069246
C       -0.924322    2.010296    0.037277
H       -1.514998    2.924627    0.077817
S        0.716978    2.112304   -0.009616
Ni       1.096440   -0.116257   -0.020217
C        3.118818    0.020322   -0.203822
H        3.168572    0.053306   -1.293239
H        3.675116    0.794784    0.316332
C        2.797085   -1.181132    0.454299
H        3.013513   -1.288617    1.515752
C        1.858007   -2.029482   -0.150991
H        1.820474   -2.118187   -1.237652
H        1.437687   -2.858709    0.411403

20
Ni-A-s_137, G=-609.436475 a.u.
C        1.785053    0.650745   -0.014401
C        3.139308    0.240592   -0.020691
C        3.119587   -1.150944   -0.002830
C        1.755952   -1.539797    0.013501
N        0.956676   -0.467829    0.006912
H        4.007162    0.887709   -0.036861
H        3.971091   -1.819097   -0.000989
H        1.349321   -2.543794    0.028279
C        1.103475    1.875071   -0.025581
H        1.640645    2.831126   -0.045520
O       -0.167119    1.906204   -0.013654
Ni      -0.878564    0.079083    0.006471
C       -2.859687    0.542230    0.221053
H       -2.884868    0.602569    1.308996
H       -3.279479    1.390772   -0.310302
C       -2.702456   -0.692025   -0.423824
H       -2.923197   -0.767214   -1.487955
C       -1.875095   -1.666618    0.178693
H       -1.876066   -1.791465    1.261532
H       -1.561419   -2.535265   -0.393046

20
Ni-A-s_138, G=-932.413623 a.u.
C        1.886743    0.487008   -0.008852
C        3.211712   -0.045750   -0.014038
C        3.081479   -1.421920   -0.007035
C        1.681789   -1.693232    0.001069
N        0.969327   -0.567666    0.000863
H        4.126019    0.533746   -0.022843
H        3.871139   -2.161790   -0.007939
H        1.197454   -2.661974    0.005460
C        1.401795    1.782042   -0.014232
H        2.096568    2.620127   -0.025701
S       -0.266331    2.110764   -0.007615
Ni      -0.888928   -0.084876    0.003027
C       -2.884776    0.254763    0.199800
H       -2.941610    0.329888    1.285633
H       -3.373478    1.052594   -0.351238
C       -2.660461   -0.991014   -0.417110
H       -2.871253   -1.100882   -1.480205
C       -1.803144   -1.914292    0.206487
H       -1.776217   -1.994879    1.292864
H       -1.453449   -2.784476   -0.341530

20
Ni-A-s_139, G=-629.647632 a.u.
C        1.854983    0.666519   -0.013765
C        3.173870    0.282820   -0.030053
C        3.192984   -1.140051   -0.015290
C        1.891885   -1.553785    0.008709
O        1.053336   -0.474685    0.010677
H        4.028735    0.945747   -0.051098
H        4.064042   -1.779906   -0.021666
H        1.416946   -2.522897    0.026358
C        1.102199    1.878824   -0.016062
H        1.624343    2.841431   -0.030204
O       -0.145730    1.850000   -0.001555
Ni      -0.951148    0.074295    0.011154
C       -2.879404    0.584716    0.189005
H       -2.948701    0.652357    1.275421
H       -3.219626    1.455750   -0.363872
C       -2.787970   -0.672800   -0.444143
H       -3.014507   -0.769384   -1.504416
C       -2.020821   -1.652291    0.207052
H       -2.023142   -1.717159    1.296094
H       -1.723154   -2.552440   -0.324638

20
Ni-A-s_140, G=-952.619549 a.u.
C        1.792918   -1.716265   -0.002531
C        3.126381   -1.419184    0.016710
C        3.229258   -0.004414    0.026396
C        1.945251    0.505441    0.012024
O        1.049493   -0.568236   -0.006533
H        1.235443   -2.640082   -0.014418
H        3.936984   -2.134100    0.023502
H        4.137316    0.583458    0.043669
C        1.379305    1.792533    0.013823
H        2.065959    2.637632    0.026317
S       -0.259951    2.082932    0.000443
Ni      -0.944244   -0.075653   -0.011316
C       -1.912845   -1.906634   -0.226819
H       -1.888210   -1.932671   -1.316968
H       -1.570168   -2.802485    0.284219
C       -2.724862   -0.984825    0.439915
H       -2.940571   -1.115721    1.498738
C       -2.907280    0.280938   -0.168116
H       -3.001071    0.357715   -1.252122
H       -3.342351    1.097972    0.400671

31
Ni-A-s_141, G=-799.644745 a.u.
C       -2.483585    0.797513   -0.009239
C       -1.094187   -1.274733   -0.005853
C       -2.278988   -2.014129   -0.007826
C       -3.532496   -1.351171   -0.014853
C       -3.672690    0.022147   -0.015397
C       -2.118330    2.131120    0.000600
C       -0.176376    0.939101    0.001307
H       -2.236808   -3.095615   -0.003311
H       -4.429289   -1.966367   -0.018716
H       -4.642284    0.505457   -0.019917
H       -2.718040    3.027214    0.006550
N       -0.728106    2.177721    0.009239
N       -1.263861    0.114169   -0.007922
C        0.016600    3.427222    0.014910
H       -0.150969    3.974336   -0.918784
H       -0.305740    4.049530    0.855558
H        1.074678    3.198871    0.118273
N        0.195159   -1.629691   -0.002617
C        0.460345   -3.057645    0.003827
H        1.535799   -3.232983   -0.012157
H        0.051995   -3.549845    0.901565
H        0.022316   -3.560979   -0.873469
Ni       1.429302   -0.125088    0.001066
C        3.241367   -1.133443    0.228836
H        3.243252   -1.189281    1.316767
H        3.451507   -2.060821   -0.294606
C        3.415299    0.089302   -0.424725
H        3.645492    0.086896   -1.489736
C        2.911244    1.272087    0.161056
H        2.965102    1.410283    1.240867
H        2.920975    2.186158   -0.425480

35
Ni-A-s_142, G=-839.313418 a.u.
C       -2.502950    0.916854   -0.009148
C       -1.204557   -1.164405   -0.004062
C       -2.358207   -1.882213   -0.012050
C       -3.628198   -1.206426   -0.020234
C       -3.708301    0.158337   -0.018777
C       -2.130789    2.242755    0.004872
C       -0.197494    1.040862    0.014535
H       -2.327842   -2.965801   -0.013885
H       -4.533042   -1.804267   -0.027818
H       -4.662606    0.672848   -0.024199
H       -2.730217    3.139189    0.008978
N       -0.748008    2.280485    0.021645
N       -1.286017    0.213439   -0.002478
C        0.018483    3.529017    0.017472
H        0.436608    3.710412   -0.975845
H       -0.646896    4.350702    0.284837
H        0.822219    3.464848    0.750668
N        0.167487   -1.648156   -0.000923
C        0.412172   -2.502904    1.202105
H       -0.236701   -3.386290    1.196463
H        1.453513   -2.826413    1.194879
H        0.219902   -1.919176    2.104462
C        0.438847   -2.426865   -1.250453
H        1.483355   -2.740618   -1.245746
H       -0.203525   -3.313394   -1.308287
H        0.256441   -1.790796   -2.118801
Ni       1.417605    0.021226    0.017830
C        3.292536   -0.902229    0.264767
H        3.282183   -0.902274    1.355205
H        3.573155   -1.839607   -0.207286
C        3.404880    0.297134   -0.436345
H        3.653400    0.274578   -1.496429
C        2.816693    1.462058    0.114467
H        2.869210    1.633851    1.190108
H        2.744990    2.355676   -0.497151

27
Ni-A-s_143, G=-780.254793 a.u.
C       -2.435526    0.651104   -0.005706
C       -1.048558   -1.432430   -0.008639
C       -2.223061   -2.170010   -0.013591
C       -3.479443   -1.503912   -0.016992
C       -3.620972   -0.131524   -0.012772
C       -2.059913    1.982816    0.002960
C       -0.126444    0.776889    0.002158
H       -2.161306   -3.251370   -0.015283
H       -4.376539   -2.118263   -0.022546
H       -4.593265    0.346711   -0.014884
H       -2.651334    2.884506    0.007833
N       -0.668024    2.017377    0.008590
N       -1.220537   -0.041851   -0.005324
C        0.100166    3.253389    0.019307
H       -0.121285    3.843833   -0.875472
H       -0.147417    3.843258    0.907459
H        1.158382    2.998816    0.035595
O        0.181289   -1.815672   -0.007445
Ni       1.437984   -0.338327    0.002070
C        3.153140   -1.502545    0.264137
H        3.114221   -1.521331    1.352550
H        3.236965   -2.466116   -0.227787
C        3.431194   -0.324028   -0.424225
H        3.662970   -0.377197   -1.487453
C        3.010763    0.915785    0.127132
H        3.092214    1.083373    1.201474
H        3.084386    1.810438   -0.485389

35
Ni-A-s_144, G=-1125.952917 a.u.
C       -2.550868    1.103104   -0.008620
C       -1.391399   -1.060672   -0.006332
C       -2.599322   -1.690816   -0.014612
C       -3.824119   -0.939474   -0.022005
C       -3.804420    0.427138   -0.018587
C       -2.115884    2.408484    0.001482
C       -0.241113    1.110051    0.007551
H       -2.639676   -2.775155   -0.016177
H       -4.768710   -1.472474   -0.030221
H       -4.718939    1.010091   -0.023279
H       -2.671732    3.332649    0.003759
N       -0.736530    2.377207    0.012103
N       -1.375752    0.332522   -0.003587
C        0.079962    3.593132    0.013769
H        0.635144    3.671440   -0.923055
H       -0.579850    4.455460    0.114235
H        0.774152    3.572068    0.854334
C        0.396740   -2.849586    1.457184
H       -0.361113   -3.636416    1.390104
H        1.386529   -3.315183    1.497364
H        0.243588   -2.279694    2.377750
C        0.414742   -2.839414   -1.456787
H        1.404705   -3.305301   -1.486639
H       -0.345078   -3.625633   -1.406141
H        0.275775   -2.262056   -2.374920
P        0.322942   -1.719861    0.003665
Ni       1.462929    0.191734    0.004108
C        3.330295   -0.667105    0.213952
H        3.348616   -0.722413    1.302949
H        3.641053   -1.569033   -0.305027
C        3.442360    0.579073   -0.426659
H        3.694042    0.607209   -1.485926
C        2.864060    1.713299    0.164231
H        2.843238    1.812178    1.249925
H        2.811873    2.640235   -0.396048

27
Ni-A-s_145, G=-1103.234576 a.u.
C       -2.442046    0.885684   -0.008312
C       -1.342222   -1.331481   -0.004634
C       -2.592298   -1.908092   -0.010167
C       -3.770191   -1.106398   -0.018294
C       -3.719646    0.266279   -0.016861
C       -1.941256    2.170308    0.004948
C       -0.132741    0.778749    0.009735
H       -2.666502   -2.989226   -0.009259
H       -4.735379   -1.605201   -0.025115
H       -4.614831    0.877719   -0.022301
H       -2.446863    3.122692    0.011358
N       -0.559879    2.068354    0.019918
N       -1.303476    0.062184   -0.004243
C        0.321655    3.229507    0.009936
H        0.746924    3.379909   -0.986600
H       -0.255298    4.112404    0.292348
H        1.129109    3.081151    0.726322
S        0.213113   -2.112642   -0.003972
Ni       1.479520   -0.250960    0.003932
C        3.256272   -1.296500    0.241365
H        3.256028   -1.335861    1.329655
H        3.425382   -2.240450   -0.266892
C        3.463917   -0.085829   -0.429994
H        3.686722   -0.108892   -1.496232
C        2.999090    1.119458    0.142171
H        3.052327    1.262203    1.221737
H        3.026309    2.028831   -0.450645

31
Ni-A-s_146, G=-1142.885589 a.u.
C       -2.472316    1.019391    0.015012
C       -1.382895   -1.155598   -0.225341
C       -2.600279   -1.753746   -0.332923
C       -3.801031   -0.970779   -0.245299
C       -3.743026    0.384649   -0.075618
C       -1.998902    2.301902    0.173648
C       -0.162739    0.959010    0.035694
H       -2.659922   -2.825140   -0.489312
H       -4.759317   -1.472265   -0.324138
H       -4.640997    0.989406   -0.013469
H       -2.528773    3.235497    0.277882
N       -0.621487    2.230288    0.184282
N       -1.315565    0.220399   -0.060634
C        0.231832    3.414206    0.314231
H        0.711760    3.637193   -0.641406
H       -0.388155    4.260385    0.612063
H        0.989397    3.238543    1.077814
S        0.217976   -1.942735   -0.333566
C        0.302006   -2.829310    1.281323
H       -0.463198   -3.606905    1.298726
H        1.290638   -3.291913    1.323680
H        0.172586   -2.135924    2.113098
Ni       1.480310   -0.039378   -0.105547
C        3.332093   -1.008364   -0.014877
H        3.363835   -1.123093    1.069296
H        3.558756   -1.897148   -0.596381
C        3.453950    0.258324   -0.591106
H        3.663818    0.341315   -1.656247
C        2.918925    1.370004    0.098222
H        2.990248    1.416083    1.185541
H        2.856706    2.327402   -0.408125

26
Ni-A-s_147, G=-1147.761690 a.u.
C        3.676825   -1.410276    0.016479
C        2.347776   -1.841648    0.012742
C        1.204960   -1.047134    0.006810
C        4.206491   -0.113544    0.012349
C        1.077316    0.338385    0.001603
C        3.533309    1.106884    0.003092
C        2.154143    1.336404   -0.002668
H        4.410626   -2.212313    0.022574
H        2.187788   -2.915552    0.015022
H        5.291255   -0.053169    0.015927
H        4.157007    1.998216   -0.000012
C        0.134513    2.314742   -0.012286
H       -0.681349    3.024477   -0.017917
C        1.493187    2.584494   -0.012164
H        1.960308    3.559659   -0.017042
N       -0.125927    0.971333   -0.003585
Cl      -0.346632   -1.921882    0.006678
Ni      -1.755109   -0.049314   -0.005154
C       -3.564746   -1.010164   -0.246690
H       -3.566920   -1.032227   -1.336914
H       -3.770464   -1.954326    0.250069
C       -3.726453    0.197893    0.439785
H       -3.974766    0.192561    1.499528
C       -3.171257    1.358089   -0.149694
H       -3.214268    1.494866   -1.230594
H       -3.078302    2.266523    0.439075

26
Ni-A-s_148, G=-1147.796274 a.u.
C        2.281082   -2.102815    0.018909
C        1.171623   -1.293272    0.008419
C        1.251115    0.118813    0.003521
C        2.557763    0.699937    0.006080
C        3.701485   -0.141085    0.018348
C        3.566309   -1.510556    0.025342
H        2.173480   -3.182364    0.021566
C        2.647271    2.113770   -0.005721
H        4.685891    0.316903    0.021252
H        4.441510   -2.151533    0.034420
C        1.497349    2.869541   -0.020033
C        0.250669    2.217602   -0.018507
H        3.626238    2.584602   -0.003929
H        1.528289    3.953211   -0.030346
H       -0.662590    2.798397   -0.026827
N        0.110785    0.891854   -0.006080
Cl      -0.444929   -2.019264   -0.002354
Ni      -1.621677   -0.033580   -0.007033
C       -3.484772   -0.887109   -0.252447
H       -3.488663   -0.897032   -1.342803
H       -3.732928   -1.825946    0.234728
C       -3.582876    0.319985    0.447943
H       -3.829723    0.316040    1.508008
C       -2.972152    1.454721   -0.130538
H       -3.007007    1.600869   -1.210783
H       -2.848441    2.354418    0.466319

26
Ni-A-s_149, G=-787.397423 a.u.
C        3.479846   -1.628870    0.026459
C        2.128510   -1.983003    0.019608
C        1.061583   -1.101520    0.008018
C        4.084395   -0.361626    0.019920
C        1.018904    0.282242    0.000001
C        3.496630    0.903398    0.004931
C        2.133433    1.223619   -0.004862
H        4.168637   -2.469496    0.037152
H        1.874277   -3.038816    0.023464
H        5.170751   -0.371019    0.026475
H        4.181354    1.748701    0.000712
C        0.149456    2.283753   -0.022427
H       -0.637698    3.025917   -0.031828
C        1.521408    2.497594   -0.019540
H        2.025062    3.454346   -0.026049
N       -0.162773    0.952680   -0.010128
F       -0.197357   -1.673159    0.002499
Ni      -1.730241   -0.151432   -0.009101
C       -3.427089   -1.289430   -0.276237
H       -3.423059   -1.274189   -1.366852
H       -3.515614   -2.267539    0.188895
C       -3.706281   -0.131805    0.451370
H       -3.948359   -0.195860    1.510582
C       -3.264898    1.098392   -0.106223
H       -3.350165    1.270931   -1.179572
H       -3.238188    1.990316    0.514137

26
Ni-A-s_150, G=-787.431064 a.u.
C        2.027860   -2.255427    0.020528
C        1.001649   -1.356154    0.008580
C        1.176809    0.038523    0.002752
C        2.510754    0.538720    0.006063
C        3.589502   -0.386165    0.019299
C        3.351876   -1.744079    0.027054
H        1.829803   -3.321782    0.023888
C        2.662658    1.948446   -0.004955
H        4.606557   -0.006605    0.022704
H        4.181175   -2.443286    0.037025
C        1.545223    2.755581   -0.019161
C        0.263342    2.169299   -0.019528
H        3.659853    2.379235   -0.002375
H        1.630483    3.836427   -0.028328
H       -0.625214    2.789719   -0.028175
N        0.070443    0.852782   -0.008106
F       -0.317986   -1.784343   -0.001346
Ni      -1.601995   -0.149288   -0.008683
C       -3.382543   -1.151907   -0.270251
H       -3.371077   -1.145096   -1.360956
H       -3.538907   -2.118163    0.201444
C       -3.578316    0.028508    0.448093
H       -3.827966   -0.010642    1.506783
C       -3.042756    1.216802   -0.113784
H       -3.109865    1.386824   -1.189169
H       -2.966562    2.110165    0.500993

28
Ni-A-s_151, G=-743.487587 a.u.
C        2.328347    1.849066    0.029692
C        1.081711    1.085386   -0.004172
C        3.514291    1.177679    0.052175
C        1.241898   -0.352500   -0.009190
C        2.496677   -1.047569    0.016224
C        3.627330   -0.281282    0.044735
C        2.121125   -2.455192   -0.002383
H        2.786048   -3.307475    0.006425
C        0.756578   -2.481824   -0.034606
H        4.439290    1.745476    0.077342
H        4.621928   -0.718821    0.061942
H        0.093802   -3.335061   -0.056541
N        0.216121   -1.171324   -0.040027
H        2.317040    2.932058    0.038702
C       -0.548422    2.877267   -0.032513
H       -1.207100    3.056734   -0.888590
H       -1.127042    3.082705    0.874991
H        0.299832    3.563380   -0.080770
N       -0.165151    1.474676   -0.030360
Ni      -1.416434   -0.092096   -0.025994
C       -2.833741   -1.547469   -0.153894
H       -2.850846   -1.632952   -1.241373
H       -2.722442   -2.479031    0.392859
C       -3.385099   -0.419664    0.477514
H       -3.610263   -0.456365    1.542081
C       -3.233628    0.824792   -0.157507
H       -3.284150    0.891852   -1.245588
H       -3.455137    1.740595    0.382602

30
Ni-A-s_152, G=-782.422528 a.u.
C       -3.408794    1.545800    0.014100
C       -2.068367    1.865850    0.005449
C       -0.924378    0.997086   -0.001194
C       -4.094206    0.300642    0.017941
C       -1.062782   -0.433286   -0.001332
C       -3.555971   -0.966825    0.014250
C       -2.187529   -1.313908    0.004635
H       -4.070646    2.411354    0.019000
H       -5.179449    0.369186    0.025132
H       -4.258503   -1.799232    0.019428
C       -0.255607   -2.477640   -0.004470
H        0.510365   -3.241915   -0.008248
C       -1.628910   -2.628829    0.001918
H       -2.182470   -3.558929    0.004612
N        0.086290   -1.149638   -0.006457
N        0.340537    1.423131   -0.007771
C        0.613839    2.852184   -0.016736
H        0.184237    3.351420   -0.898560
H        0.218073    3.356393    0.878288
H        1.691167    3.011288   -0.038924
H       -1.850358    2.928515    0.005108
Ni       1.632237   -0.031970   -0.004552
C        3.419855    0.947888   -0.160589
H        3.482641    1.058702   -1.243165
H        3.630476    1.844149    0.415854
C        3.594174   -0.314783    0.435403
H        3.810386   -0.371022    1.501756
C        3.089136   -1.451222   -0.219243
H        3.117936   -1.520968   -1.306186
H        3.022965   -2.395983    0.312154

30
Ni-A-s_153, G=-782.440870 a.u.
C       -1.930499    2.176849    0.012717
C       -0.867210    1.252107   -0.001846
C       -1.233987   -0.142775    0.000556
C       -2.594034   -0.572768    0.010304
C       -3.622034    0.402144    0.022114
C       -3.268163    1.740673    0.023805
H       -1.723322    3.240745    0.014756
C       -2.814761   -1.972102    0.009883
H       -4.661894    0.090103    0.032555
H       -4.052593    2.494468    0.034374
C       -1.746187   -2.845408    0.000859
C       -0.436509   -2.331693   -0.007849
H       -3.835413   -2.347485    0.017452
H       -1.896036   -3.920389    0.000881
H        0.423605   -2.990396   -0.015345
N       -0.191131   -1.022626   -0.008349
N        0.458988    1.512163   -0.020979
C        0.856379    2.905163   -0.028946
H        0.506867    3.443412    0.868883
H        1.943336    2.984082   -0.062423
H        0.455963    3.444108   -0.904273
Ni       1.518674   -0.073208   -0.008299
C        3.386034    0.715172   -0.133981
H        3.477811    0.834907   -1.213260
H        3.656039    1.582707    0.460109
C        3.439070   -0.566990    0.446440
H        3.637162   -0.658648    1.513764
C        2.845435   -1.642107   -0.232463
H        2.880560   -1.694279   -1.320423
H        2.708843   -2.589872    0.281075

34
Ni-A-s_154, G=-822.079119 a.u.
C       -3.496173   -1.458893   -0.012037
C       -2.132044   -1.760544   -0.008930
C       -1.041523   -0.885222   -0.002348
C       -4.157440   -0.222654   -0.008818
C       -1.106711    0.505041    0.000625
C       -3.612595    1.059168   -0.003298
C       -2.259823    1.411995    0.000527
H       -4.150492   -2.327372   -0.017666
H       -1.898999   -2.821010   -0.012853
H       -5.242751   -0.275173   -0.011563
H       -4.320339    1.885458   -0.002428
N        0.038728    1.236303    0.003438
C       -0.321916    2.550440    0.005992
H        0.434313    3.324091    0.008420
N        0.336053   -1.421311   -0.003255
C        0.567449   -2.269810    1.205894
H        0.390612   -1.674506    2.104083
H       -0.090760   -3.146337    1.217573
H        1.603450   -2.610091    1.197158
C        0.579830   -2.215860   -1.246993
H        0.408634   -1.582246   -2.119576
H        1.617171   -2.552509   -1.244840
H       -0.076531   -3.092493   -1.301338
C       -1.702597    2.708435    0.004829
H       -2.245683    3.643514    0.006021
Ni       1.626471    0.183954    0.012590
C        3.451616   -0.730701    0.235217
H        3.491015   -0.765024    1.324703
H        3.711947   -1.655157   -0.273428
C        3.596325    0.496083   -0.430572
H        3.841991    0.507866   -1.491350
C        3.030916    1.640288    0.164685
H        3.055229    1.763615    1.247542
H        2.934662    2.555128   -0.412880

34
Ni-A-s_155, G=-822.117371 a.u.
C        1.975620   -2.098789    0.008071
C        0.963359   -1.160882    0.004212
C        1.285666    0.216763    0.003012
C        2.650297    0.630825    0.002278
C        3.666449   -0.358758    0.005365
C        3.331936   -1.694553    0.008646
H        1.745689   -3.159623    0.010823
C        2.911866    2.024093   -0.003597
H        4.706811   -0.047496    0.004672
H        4.108470   -2.452498    0.011134
C        1.861302    2.914157   -0.008082
C        0.541042    2.421040   -0.004324
H        3.940173    2.374583   -0.004798
H        2.025770    3.985896   -0.012817
H       -0.298407    3.105318   -0.005605
N        0.251995    1.123028    0.001359
N       -0.464281   -1.508610    0.006665
C       -0.800601   -2.335325   -1.192706
H       -0.241178   -3.277818   -1.192107
H       -1.867827   -2.559756   -1.181227
H       -0.556462   -1.775371   -2.097690
C       -0.807419   -2.257986    1.255036
H       -1.876040   -2.476941    1.255347
H       -0.250937   -3.200792    1.313630
H       -0.562827   -1.643967    2.124069
Ni      -1.482382    0.250053   -0.013634
C       -3.399134   -0.441733   -0.258820
H       -3.428160   -0.458289   -1.348976
H       -3.758975   -1.340025    0.235000
C       -3.415857    0.784629    0.422118
H       -3.669712    0.810551    1.480705
C       -2.723395    1.865246   -0.152681
H       -2.721891    2.000664   -1.234657
H       -2.548574    2.760812    0.436916

24
Ni-A-s_156, G=-724.067103 a.u.
C       -2.284413   -2.000749    0.023695
C       -1.038708   -1.227899   -0.012378
C       -3.465070   -1.322700    0.050872
C       -1.198611    0.206273   -0.010296
C       -2.437632    0.909727    0.019631
C       -3.571743    0.148284    0.049157
C       -2.037195    2.317414    0.004987
H       -2.687323    3.181584    0.018094
C       -0.669252    2.324707   -0.029626
H       -4.396559   -1.880060    0.075434
H       -4.566061    0.586307    0.071510
H        0.005855    3.168042   -0.049664
N       -0.153297    1.007511   -0.039079
H       -2.236975   -3.084272    0.025668
O        0.129793   -1.677629   -0.045930
Ni       1.448350   -0.123290   -0.037332
C        2.982526    1.180880   -0.123946
H        3.039651    1.292639   -1.207957
H        2.944078    2.105182    0.445447
C        3.432008   -0.009352    0.488509
H        3.653162   -0.019308    1.554321
C        3.169550   -1.211663   -0.179404
H        3.183518   -1.255389   -1.269962
H        3.252822   -2.163691    0.336169

26
Ni-A-s_157, G=-763.031094 a.u.
C       -3.322312   -1.715209   -0.014748
C       -1.976464   -2.014861   -0.008954
C       -0.864498   -1.116476   -0.002304
C       -4.015361   -0.474066   -0.014522
C       -1.010781    0.300693    0.000604
C       -3.501106    0.806160   -0.008713
C       -2.140169    1.180378   -0.001405
H       -3.976800   -2.585776   -0.019936
H       -1.693733   -3.064555   -0.009841
H       -5.099872   -0.554724   -0.019720
H       -4.222097    1.622406   -0.010271
C       -0.203037    2.337311    0.007131
H        0.559429    3.105761    0.010518
C       -1.581929    2.490281    0.003212
H       -2.131081    3.422986    0.003090
O        0.340011   -1.578266    0.000568
N        0.144548    1.016655    0.005129
Ni       1.653593   -0.162968    0.005739
C        3.321685   -1.322110    0.220301
H        3.336262   -1.383698    1.308167
H        3.389853   -2.267632   -0.308621
C        3.629191   -0.119727   -0.432628
H        3.853286   -0.136278   -1.498621
C        3.231709    1.095016    0.168630
H        3.286633    1.213573    1.250718
H        3.264022    2.016246   -0.406234

26
Ni-A-s_158, G=-763.050867 a.u.
C        1.883183   -2.285083    0.011797
C        0.821783   -1.372984    0.003910
C        1.166266    0.021061    0.002879
C        2.516914    0.476836    0.005980
C        3.553253   -0.488117    0.013107
C        3.218077   -1.832680    0.016294
H        1.658474   -3.347163    0.013370
C        2.706844    1.881668    0.001970
H        4.590314   -0.166049    0.016646
H        4.013421   -2.574505    0.021908
C        1.617346    2.728913   -0.003913
C        0.315241    2.187570   -0.005102
H        3.717741    2.282679    0.003891
H        1.743227    3.806848   -0.006445
H       -0.559652    2.828333   -0.007900
N        0.098139    0.876891   -0.001976
O       -0.447040   -1.696996   -0.002225
Ni      -1.549675   -0.163645   -0.006993
C       -3.314543   -1.155123   -0.216854
H       -3.337046   -1.220210   -1.304177
H       -3.452365   -2.089626    0.317113
C       -3.515746    0.072698    0.431981
H       -3.738414    0.079451    1.498388
C       -3.019029    1.246219   -0.173237
H       -3.064532    1.363571   -1.256109
H       -2.988448    2.170594    0.397870

30
Ni-A-s_159, G=-802.664512 a.u.
C       -3.488559    1.483718    0.020915
C       -2.135225    1.830629    0.012861
C       -1.033575    0.972369    0.003436
C       -4.121868    0.232995    0.019061
C       -1.057507   -0.428166   -0.000364
C       -3.545353   -1.033591    0.008932
C       -2.183103   -1.352001   -0.000421
H       -4.163771    2.335914    0.029019
H       -5.207788    0.261408    0.025906
H       -4.231105   -1.878129    0.008616
O        0.261431    1.455122   -0.004056
N        0.105704   -1.125678   -0.007582
C       -0.223034   -2.453962   -0.013588
H        0.552587   -3.207726   -0.020092
C       -1.594937   -2.640626   -0.009803
H       -2.120157   -3.585725   -0.012247
C        0.505256    2.884643   -0.006724
H        0.092181    3.334514    0.899325
H        1.586050    2.992851   -0.018773
H        0.073125    3.334549   -0.903770
H       -1.933980    2.895030    0.014550
Ni       1.680408   -0.049049   -0.006241
C        3.475019    0.946264   -0.217899
H        3.496089    0.989399   -1.307508
H        3.687907    1.877781    0.300086
C        3.652419   -0.272282    0.445936
H        3.896414   -0.282664    1.506742
C        3.115946   -1.429482   -0.165928
H        3.170028   -1.550637   -1.248069
H        3.026730   -2.347458    0.407999

30
Ni-A-s_160, G=-802.648933 a.u.
C        3.609335   -0.921452    0.043472
C        2.226219   -1.275860    0.011677
C        1.132788   -0.424636   -0.008877
C        4.112167    0.347783    0.054134
C        0.914166    0.996166   -0.013681
C        3.396762    1.589723    0.037490
C        2.057985    1.881570    0.007710
H        4.314213   -1.748188    0.059824
H        5.194119    0.442216    0.078763
H        4.042011    2.465249    0.052978
O       -0.020231   -1.179768   -0.037718
N       -0.346396    1.397981   -0.039990
H        1.817869    2.938156    0.005743
C       -0.635425    2.833569   -0.078482
H       -1.708516    2.980768   -0.172657
H       -0.301593    3.334661    0.839369
H       -0.153548    3.318075   -0.936719
C        0.342980   -2.515648   -0.033814
C        1.688116   -2.618409   -0.005032
H        2.260549   -3.535452    0.003604
H       -0.472064   -3.220833   -0.055145
Ni      -1.675608   -0.019597   -0.014125
C       -3.172554   -1.427530   -0.242708
H       -3.213215   -1.418107   -1.332315
H       -3.108291   -2.406408    0.225095
C       -3.626453   -0.329887    0.493872
H       -3.826788   -0.435011    1.558639
C       -3.419565    0.954760   -0.062172
H       -3.545166    1.111947   -1.134067
H       -3.555077    1.833017    0.562526

30
Ni-A-s_161, G=-802.699607 a.u.
C       -2.004361    2.139594    0.020369
C       -0.971870    1.230123    0.005747
C       -1.230354   -0.164267    0.002304
C       -2.577551   -0.624285    0.008987
C       -3.631658    0.327123    0.024542
C       -3.343605    1.671818    0.030963
H       -1.818361    3.206616    0.023364
C       -2.780367   -2.026773   -0.001187
H       -4.659544   -0.021512    0.031023
H       -4.146636    2.401455    0.043026
C       -1.694773   -2.875254   -0.017462
C       -0.395372   -2.332996   -0.020164
H       -3.793391   -2.419028    0.003551
H       -1.818406   -3.952441   -0.026246
H        0.470275   -2.983792   -0.030505
N       -0.159169   -1.023123   -0.009557
C        0.740058    2.951281   -0.021033
H        0.365959    3.434955    0.885165
H        1.825576    2.981894   -0.043410
H        0.330382    3.429234   -0.914723
O        0.378061    1.550826   -0.009619
Ni       1.550159   -0.088236   -0.006442
C        3.433109    0.727333   -0.213357
H        3.456209    0.768793   -1.302940
H        3.721864    1.637238    0.305536
C        3.498918   -0.501570    0.451107
H        3.740675   -0.533522    1.511973
C        2.858777   -1.602866   -0.159776
H        2.902006   -1.727548   -1.242337
H        2.702940   -2.512047    0.414505

28
Ni-A-s_162, G=-1030.093288 a.u.
C        2.679606    1.545409    0.104117
C        1.359806    0.973467    0.007784
C        3.777622    0.725359    0.142675
C        1.282446   -0.465696   -0.024507
C        2.442087   -1.316327    0.008255
C        3.674953   -0.714421    0.091346
C        1.915333   -2.661849   -0.057002
H        2.478482   -3.584501   -0.054893
C        0.554759   -2.530965   -0.116763
H        4.768046    1.164054    0.210187
H        4.589257   -1.301389    0.119090
H       -0.194468   -3.307644   -0.174511
N        0.160994   -1.181511   -0.093718
H        2.803468    2.622494    0.138995
C       -0.208284    3.483056    0.014173
H        0.789217    3.904304   -0.133446
H       -0.892041    3.902707   -0.730543
H       -0.574542    3.766026    1.008642
P       -0.199128    1.656025   -0.132212
Ni      -1.510771   -0.182942   -0.063420
C       -2.866394   -1.722369    0.027378
H       -2.914634   -1.895662   -1.048832
H       -2.677692   -2.594789    0.645147
C       -3.434898   -0.566638    0.585666
H       -3.602838   -0.519206    1.660172
C       -3.390146    0.623553   -0.162933
H       -3.484290    0.591054   -1.249686
H       -3.647755    1.569647    0.303501

34
Ni-A-s_163, G=-1108.717901 a.u.
C       -3.707803    1.254605    0.013364
C       -2.359560    1.623510    0.007976
C       -1.221019    0.808515    0.003157
C       -4.293727   -0.018555    0.013391
C       -1.195231   -0.587990    0.001320
C       -3.674779   -1.266808    0.008173
C       -2.306055   -1.552910    0.002464
H       -4.410311    2.084931    0.017597
H       -2.182801    2.696747    0.007873
H       -5.380392   -0.032408    0.017696
H       -4.336815   -2.130359    0.008820
N       -0.012375   -1.278109   -0.002037
C       -0.325903   -2.605519   -0.003802
H        0.460078   -3.348291   -0.005535
C        0.541158    2.650582   -1.458154
H        0.408764    2.073533   -2.377680
H       -0.232785    3.422652   -1.402307
H        1.520366    3.138511   -1.495065
C        0.547732    2.651912    1.455072
H        0.421998    2.075031    2.375598
H        1.526916    3.140235    1.485628
H       -0.227209    3.423282    1.403270
C       -1.697324   -2.823625   -0.002005
H       -2.199374   -3.781455   -0.001928
P        0.493736    1.523266   -0.000912
Ni       1.678382   -0.350610   -0.002574
C        3.533210    0.447289   -0.190556
H        3.592473    0.526673   -1.276836
H        3.848705    1.331261    0.356242
C        3.632818   -0.821632    0.424248
H        3.879828   -0.881888    1.483130
C        3.038212   -1.922372   -0.199424
H        2.996777   -1.986554   -1.286890
H        2.929310   -2.859055    0.339073

34
Ni-A-s_164, G=-1108.754804 a.u.
C        2.189468    2.009898   -0.009449
C        1.133540    1.114877   -0.005064
C        1.397177   -0.284270   -0.004239
C        2.750076   -0.742664   -0.006367
C        3.802433    0.210222   -0.010807
C        3.529481    1.559762   -0.012760
H        1.997570    3.079697   -0.010039
C        2.986480   -2.139754   -0.003038
H        4.828687   -0.145905   -0.012360
H        4.338567    2.283040   -0.016145
C        1.918805   -3.006343    0.000961
C        0.612313   -2.480598   -0.000301
H        4.008351   -2.508907   -0.004269
H        2.056657   -4.081836    0.002699
H       -0.238410   -3.149551   -0.001680
N        0.338485   -1.176845   -0.001770
C       -0.893433    2.665653   -1.457159
H       -0.685782    2.112221   -2.377124
H       -1.935385    2.999837   -1.479950
H       -0.242987    3.545167   -1.413089
P       -0.636770    1.569605    0.000790
C       -0.884197    2.670497    1.456525
H       -0.238167    3.552678    1.402796
H       -1.927269    3.000658    1.487943
H       -0.664978    2.122208    2.376933
Ni      -1.501392   -0.459747    0.003676
C       -3.425792    0.124706    0.190548
H       -3.499139    0.199438    1.276394
H       -3.832601    0.968869   -0.358706
C       -3.400298   -1.152229   -0.420688
H       -3.645018   -1.241546   -1.478042
C       -2.704978   -2.186331    0.204754
H       -2.643979   -2.234747    1.292307
H       -2.521448   -3.115129   -0.327561

24
Ni-A-s_165, G=-1047.047212 a.u.
C       -2.585663   -1.766971    0.070743
C       -1.272510   -1.146787   -0.002400
C       -3.702823   -0.981327    0.107104
C       -1.253903    0.277232   -0.017082
C       -2.421959    1.098238    0.021146
C       -3.641215    0.474706    0.081442
C       -1.911382    2.460222   -0.024769
H       -2.487888    3.375318   -0.016665
C       -0.543165    2.350833   -0.082141
H       -4.682556   -1.445680    0.156641
H       -4.572047    1.034862    0.110805
H        0.195239    3.138197   -0.127477
N       -0.141258    1.011821   -0.076454
H       -2.656956   -2.849151    0.090553
S        0.193911   -1.958462   -0.080136
Ni       1.488168   -0.033252   -0.059374
C        2.944782    1.409926   -0.063759
H        2.996046    1.519012   -1.148507
H        2.830391    2.328661    0.503711
C        3.445143    0.251631    0.554077
H        3.627675    0.251279    1.627173
C        3.297149   -0.969956   -0.126003
H        3.369470   -1.004984   -1.215045
H        3.471437   -1.910300    0.388505

26
Ni-A-s_166, G=-1086.007497 a.u.
C       -3.617191   -1.450895   -0.005084
C       -2.294992   -1.860189   -0.003419
C       -1.105996   -1.085669   -0.003067
C       -4.188507   -0.157769   -0.005377
C       -1.084265    0.329509   -0.002753
C       -3.542940    1.063524   -0.004195
C       -2.156324    1.303101   -0.002297
H       -4.341229   -2.264111   -0.005716
H       -2.132153   -2.935076   -0.002637
H       -5.275588   -0.127497   -0.006488
H       -4.175414    1.949977   -0.004939
C       -0.151091    2.318246   -0.004045
H        0.661888    3.032027   -0.006096
C       -1.513661    2.568165   -0.002309
H       -1.998984    3.535356   -0.002634
N        0.112642    0.978526   -0.004267
S        0.426398   -1.904735   -0.007248
Ni       1.714256   -0.066164    0.000382
C        3.486622   -1.040479    0.203016
H        3.525293   -1.127846    1.288395
H        3.682212   -1.955354   -0.348011
C        3.682050    0.209156   -0.417859
H        3.912353    0.241264   -1.482130
C        3.185059    1.365859    0.206578
H        3.191834    1.452049    1.292714
H        3.147171    2.302510   -0.342460

26
Ni-A-s_167, G=-1086.032066 a.u.
C        2.236538   -2.117564    0.005207
C        1.089702   -1.328961    0.005424
C        1.258163    0.089890    0.005463
C        2.566588    0.669836    0.002631
C        3.702085   -0.178337    0.002031
C        3.525870   -1.546749    0.003798
H        2.128572   -3.198151    0.005519
C        2.660103    2.082343    0.000532
H        4.694558    0.263245    0.000570
H        4.391852   -2.203581    0.003433
C        1.515033    2.846468    0.002769
C        0.264136    2.200273    0.007864
H        3.642392    2.548697   -0.002117
H        1.553654    3.930777    0.002522
H       -0.652288    2.777052    0.012860
N        0.128435    0.876676    0.007958
S       -0.531777   -2.003568    0.009851
Ni      -1.590248   -0.054309   -0.001637
C       -3.413625   -0.911761   -0.208645
H       -3.463270   -0.992516   -1.293730
H       -3.650502   -1.817463    0.340451
C       -3.542200    0.345427    0.417605
H       -3.769177    0.386681    1.482216
C       -2.996934    1.477536   -0.206124
H       -2.998508    1.561867   -1.292568
H       -2.933685    2.413997    0.342023

30
Ni-A-s_168, G=-1125.652914 a.u.
C       -3.671034   -1.326571   -0.230499
C       -2.329946   -1.711973   -0.302729
C       -1.188467   -0.910892   -0.201173
C       -4.238152   -0.056110   -0.063389
C       -1.128699    0.472318   -0.030487
C       -3.600612    1.175327    0.074428
C       -2.228033    1.440803    0.088891
H       -4.384118   -2.141187   -0.331935
H       -2.156142   -2.771829   -0.469451
H       -5.324296   -0.028529   -0.046282
H       -4.249159    2.041780    0.185758
C       -0.232916    2.460278    0.207104
H        0.564605    3.185555    0.293576
C       -1.599732    2.695060    0.238588
H       -2.089301    3.651840    0.358046
N        0.059627    1.135650    0.047908
S        0.429800   -1.707075   -0.387516
C        0.519541   -2.726435    1.142698
H        1.501313   -3.204995    1.130629
H        0.414791   -2.102892    2.031534
H       -0.254690   -3.495201    1.113040
Ni       1.704207    0.151430   -0.084572
C        3.541744   -0.746049    0.002646
H        3.595333   -0.919514    1.078285
H        3.791753   -1.595201   -0.627067
C        3.661953    0.559783   -0.503631
H        3.891124    0.708795   -1.557436
C        3.092901    1.610453    0.237694
H        3.112315    1.587004    1.327530
H        2.983192    2.592029   -0.214172

30
Ni-A-s_169, G=-1125.689370 a.u.
C       -2.229133   -2.010694   -0.376316
C       -1.135438   -1.180460   -0.226574
C       -1.306421    0.217994   -0.048712
C       -2.633200    0.745421    0.003884
C       -3.737877   -0.136022   -0.133068
C       -3.540776   -1.485404   -0.321457
H       -2.083617   -3.074405   -0.540347
C       -2.786529    2.141105    0.193265
H       -4.742126    0.275623   -0.092896
H       -4.387650   -2.154086   -0.435473
C       -1.670265    2.936000    0.316615
C       -0.396537    2.341657    0.241400
H       -3.784949    2.567040    0.238450
H       -1.747056    4.007459    0.463744
H        0.491675    2.954348    0.326352
N       -0.200950    1.035749    0.062645
S        0.539383   -1.820485   -0.305757
C        0.706686   -2.636735    1.338322
H        0.017783   -3.482206    1.383091
H        1.733570   -3.003789    1.402265
H        0.504537   -1.932425    2.146470
Ni       1.563188    0.185648   -0.098106
C        3.467421   -0.558688   -0.059594
H        3.572877   -0.697509    1.017282
H        3.751239   -1.406086   -0.676868
C        3.473919    0.738206   -0.602706
H        3.655055    0.874908   -1.667444
C        2.859909    1.763823    0.133351
H        2.917308    1.767189    1.222437
H        2.678049    2.726083   -0.336956

24
Ni-A-s_170, G=-1109.292274 a.u.
C        2.633880   -1.708768    0.017696
C        1.393114   -1.103303    0.012009
C        1.246454    0.275605    0.003044
C        2.392006    1.125141    0.000156
C        3.664505    0.522526    0.007778
C        3.771412   -0.866109    0.016740
H        4.564518    1.132304    0.005859
H        4.754248   -1.329015    0.022739
C        0.477194    2.318656   -0.017107
H       -0.267319    3.104678   -0.027223
N        0.083244    0.996200   -0.008649
C        1.852984    2.452731   -0.012481
H        2.405509    3.383144   -0.017920
H        2.737453   -2.788381    0.023310
Cl      -0.165471   -1.996575    0.012229
Ni      -1.508077   -0.017716   -0.010999
C       -3.348199   -0.937162   -0.258469
H       -3.367932   -0.947400   -1.347917
H       -3.582657   -1.878454    0.230467
C       -3.453526    0.267650    0.445057
H       -3.678923    0.252065    1.510168
C       -2.870954    1.424830   -0.131793
H       -2.929980    1.588778   -1.207486
H       -2.731675    2.315930    0.472837

24
Ni-A-s_171, G=-748.921361 a.u.
C        2.386259   -1.906764    0.035769
C        1.212904   -1.193346    0.012113
C        1.182471    0.186737   -0.004622
C        2.379808    0.949208    0.002891
C        3.600921    0.240106    0.028851
C        3.590041   -1.152167    0.046018
H        4.550110    0.769795    0.034585
H        4.532136   -1.692649    0.066868
C        0.542249    2.269368   -0.045466
H       -0.148480    3.103214   -0.069050
N        0.064198    0.977226   -0.037714
C        1.926877    2.309974   -0.023035
H        2.537079    3.203646   -0.026657
H        2.392650   -2.991054    0.046109
F       -0.064802   -1.782670   -0.003729
Ni      -1.468177   -0.107540   -0.027760
C       -3.209131   -1.197153   -0.290771
H       -3.247132   -1.148753   -1.378861
H       -3.320850   -2.184768    0.147769
C       -3.410997   -0.052798    0.483454
H       -3.607518   -0.147638    1.550129
C       -2.951245    1.187326   -0.044860
H       -3.076434    1.407512   -1.104916
H       -2.869704    2.052310    0.606802

32
Ni-A-s_172, G=-783.597072 a.u.
C       -2.380918   -1.674104    0.004190
C       -1.198588   -0.943958    0.002201
C       -1.272107    0.440829    0.000014
C       -2.492469    1.168589    0.001808
C       -3.684281    0.416307    0.003914
C       -3.613647   -0.976415    0.004904
H       -2.379553   -2.760945    0.006183
H       -4.655331    0.906128    0.004693
H       -4.534249   -1.554313    0.006626
C       -0.697305    2.542763   -0.002350
H       -0.033721    3.399214   -0.004616
C        0.433559   -2.249307    1.246507
H        1.474302   -2.583585    1.259939
H        0.245735   -1.611546    2.112572
H       -0.225612   -3.125913    1.300896
N       -0.183414    1.266429   -0.003124
N        0.180821   -1.468269    0.007825
C        0.423323   -2.317850   -1.186268
H        1.461122   -2.660398   -1.185442
H       -0.241773   -3.191351   -1.189916
H        0.236102   -1.727812   -2.085793
C       -2.084896    2.542719    0.000112
H       -2.721246    3.418269    0.000276
Ni       1.393932    0.225621   -0.013556
C        2.743497    1.723535   -0.170051
H        2.766604    1.855928   -1.251105
H        2.600013    2.628075    0.412629
C        3.338610    0.591721    0.423667
H        3.567003    0.607897    1.488801
C        3.249942   -0.642691   -0.241037
H        3.300690   -0.682397   -1.329387
H        3.539642   -1.554596    0.274650

26
Ni-A-s_173, G=-763.031094 a.u.
C        3.322305   -1.715213    0.014749
C        1.976458   -2.014863    0.008944
C        0.864491   -1.116480    0.002281
C        4.015358   -0.474071    0.014541
C        1.010779    0.300691   -0.000641
C        3.501105    0.806156    0.008742
C        2.140169    1.180375    0.001415
H        3.976792   -2.585781    0.019943
H        1.693727   -3.064557    0.009840
H        5.099868   -0.554731    0.019751
H        4.222096    1.622402    0.010323
C        0.203042    2.337312   -0.007148
H       -0.559422    3.105764   -0.010551
C        1.581934    2.490280   -0.003193
H        2.131088    3.422984   -0.003051
O       -0.340015   -1.578277   -0.000554
N       -0.144547    1.016657   -0.005189
Ni      -1.653588   -0.162961   -0.005752
C       -3.321706   -1.322109   -0.220281
H       -3.336255   -1.383673   -1.308148
H       -3.389894   -2.267641    0.308621
C       -3.629181   -0.119730    0.432659
H       -3.853274   -0.136287    1.498652
C       -3.231693    1.095017   -0.168599
H       -3.286690    1.213618   -1.250678
H       -3.263977    2.016233    0.406293

28
Ni-A-s_174, G=-764.180263 a.u.
C       -2.383617    1.733754    0.019159
C       -1.198382    1.021553    0.012399
C       -1.222086   -0.366089    0.004070
C       -2.420935   -1.118090    0.003461
C       -3.635498   -0.395066    0.012550
C       -3.598964    0.994795    0.020453
H       -4.593011   -0.909948    0.012615
H       -4.532237    1.551606    0.027350
C       -0.592958   -2.452150   -0.015740
H        0.091553   -3.291645   -0.026071
N       -0.109910   -1.162277   -0.008620
O        0.119530    1.514160    0.010678
C       -1.979140   -2.482828   -0.009029
H       -2.595509   -3.372504   -0.012835
C        0.299584    2.929955   -0.008519
H        1.373750    3.108999   -0.013311
H       -0.155832    3.356849   -0.908911
H       -0.152166    3.379380    0.882694
H       -2.408964    2.818142    0.023734
Ni       1.439674   -0.086933   -0.010093
C        3.257598    0.880800   -0.227675
H        3.298994    0.918341   -1.316119
H        3.483515    1.810092    0.288595
C        3.385973   -0.339507    0.447502
H        3.605089   -0.343835    1.514198
C        2.834103   -1.495688   -0.158884
H        2.903085   -1.634546   -1.237430
H        2.709909   -2.402786    0.424534

28
Ni-A-s_175, G=-764.162446 a.u.
C        2.525481   -0.980279    0.036153
C        1.307116   -0.326717   -0.017662
C        1.044084    1.048601   -0.034053
C        2.228746    1.820020    0.036590
C        3.495819    1.201049    0.096615
C        3.687248   -0.180345    0.097448
H        2.170138    2.903293    0.038311
H        4.369566    1.846995    0.146228
H        4.680543   -0.613706    0.148588
C       -0.543511    2.845473   -0.124218
H       -1.608865    3.018683   -0.289025
H       -0.265131    3.328127    0.829155
H        0.002831    3.371158   -0.924348
C        0.836132   -2.489402   -0.042559
H        0.145339   -3.316792   -0.076373
N       -0.265627    1.424263   -0.134611
O        0.255235   -1.225802   -0.063514
C        2.186185   -2.393090    0.017829
H        2.869655   -3.231144    0.047280
Ni      -1.449453   -0.055031   -0.046120
C       -2.905445   -1.525990   -0.306845
H       -3.041602   -1.423964   -1.382782
H       -2.760131   -2.537683    0.062043
C       -3.313130   -0.512301    0.564723
H       -3.404987   -0.719034    1.629822
C       -3.211148    0.831343    0.110914
H       -3.465138    1.077006   -0.920315
H       -3.315487    1.644315    0.823542

32
Ni-A-s_176, G=-1070.237601 a.u.
C        2.649999    1.485325    0.000909
C        1.399027    0.864250    0.001714
C        1.355348   -0.536668    0.002471
C        2.525675   -1.352322    0.004336
C        3.770328   -0.698099    0.004173
C        3.820055    0.697754    0.002374
H        2.734834    2.569754   -0.000125
H        4.696470   -1.268889    0.005479
H        4.786916    1.194658    0.002490
C        0.655337   -2.609091    0.005527
H       -0.060851   -3.421462    0.006932
C       -0.424652    2.673838    1.455337
H       -1.421983    3.125265    1.480591
H       -0.276470    2.100607    2.374821
H        0.326552    3.469606    1.409735
N        0.215516   -1.303109    0.003039
C       -0.426762    2.686848   -1.435518
H       -1.423408    3.139998   -1.455274
H        0.325351    3.481328   -1.383909
H       -0.280236    2.122196   -2.360601
C        2.036851   -2.697899    0.005963
H        2.619446   -3.610104    0.008193
P       -0.279255    1.538030    0.004625
Ni      -1.452004   -0.385786   -0.000822
C       -2.760934   -1.982363   -0.204710
H       -2.717006   -2.061721   -1.290256
H       -2.611647   -2.905453    0.346379
C       -3.385753   -0.889143    0.408497
H       -3.621141   -0.948809    1.470705
C       -3.327710    0.382213   -0.206514
H       -3.389944    0.463511   -1.292154
H       -3.671413    1.254990    0.341997

26
Ni-A-s_177, G=-1086.007497 a.u.
C       -3.617096   -1.451074   -0.005314
C       -2.294858   -1.860294   -0.003518
C       -1.105957   -1.085670   -0.003001
C       -4.188497   -0.158003   -0.005557
C       -1.084363    0.329538   -0.002762
C       -3.543054    1.063365   -0.004208
C       -2.156468    1.303078   -0.002216
H       -4.341093   -2.264329   -0.006087
H       -2.131964   -2.935171   -0.002765
H       -5.275582   -0.127828   -0.006763
H       -4.175646    1.949734   -0.004913
C       -0.151308    2.318336   -0.003768
H        0.661640    3.032155   -0.005700
C       -1.513877    2.568176   -0.002152
H       -1.999263    3.535336   -0.002442
N        0.112524    0.978622   -0.004188
S        0.426523   -1.904589   -0.007051
Ni       1.714313   -0.066009    0.000402
C        3.486602   -1.040574    0.203198
H        3.524984   -1.127502    1.288620
H        3.682013   -1.955646   -0.347541
C        3.682052    0.208845   -0.418049
H        3.912049    0.240558   -1.482403
C        3.185264    1.365839    0.206034
H        3.192102    1.452397    1.292138
H        3.147329    2.302243   -0.343409

28
Ni-A-s_178, G=-1087.177529 a.u.
C       -2.615787   -1.572099   -0.363959
C       -1.368299   -0.967213   -0.243536
C       -1.290184    0.409210   -0.031456
C       -2.451010    1.229452    0.081277
C       -3.705451    0.602267   -0.026776
C       -3.774739   -0.774548   -0.244909
H       -4.622859    1.180976    0.053108
H       -4.747065   -1.251732   -0.333951
C       -0.562427    2.445124    0.281859
H        0.165630    3.237102    0.406223
N       -0.142595    1.145448    0.090208
C       -1.941838    2.552582    0.287889
H       -2.512114    3.462519    0.422556
H       -2.702407   -2.639256   -0.548485
S        0.228068   -1.772415   -0.386411
C        0.369247   -2.626538    1.237906
H        1.373256   -3.053978    1.300541
H        0.207667   -1.918160    2.052275
H       -0.371664   -3.427402    1.282639
Ni       1.470996    0.172796   -0.095965
C        3.336148   -0.694521   -0.045045
H        3.418415   -0.884594    1.025528
H        3.599890   -1.525302   -0.693299
C        3.397681    0.621641   -0.534250
H        3.589621    0.786982   -1.593525
C        2.814483    1.653613    0.228376
H        2.863886    1.630706    1.316582
H        2.652000    2.630520   -0.216305

32
Ni-A-s_179, G=-803.839374 a.u.
C       -2.543129    1.102920    0.003204
C       -1.328853    0.419692    0.005700
C       -1.158402   -0.949289    0.001015
C       -2.332950   -1.704791   -0.006854
C       -3.585837   -1.060091   -0.010117
C       -3.714283    0.329923   -0.005075
H       -2.295574   -2.789496   -0.010098
H       -4.481241   -1.673247   -0.016652
H       -4.695355    0.793202   -0.007888
C        0.469356   -2.312387   -1.185890
H        1.504862   -2.656015   -1.170137
H       -0.194095   -3.184398   -1.182127
H        0.290362   -1.731791   -2.093013
C       -0.836721    2.585310    0.013754
H       -0.128388    3.397894    0.018386
N        0.221727   -1.450913    0.011449
C        0.469583   -2.235815    1.261445
H       -0.194598   -3.106170    1.311289
H        1.505620   -2.578400    1.268418
H        0.289740   -1.599543    2.130205
O       -0.268244    1.300238    0.012183
C       -2.184758    2.509786    0.008675
H       -2.857412    3.356333    0.008905
Ni       1.426094    0.212465   -0.011812
C        2.796630    1.739232   -0.212570
H        2.778145    1.811793   -1.300373
H        2.668669    2.670669    0.331927
C        3.378521    0.632470    0.416306
H        3.633926    0.679265    1.473521
C        3.242649   -0.619576   -0.224495
H        3.308749   -0.679784   -1.311694
H        3.498980   -1.529159    0.311874

26
Ni-A-s_180, G=-783.248039 a.u.
C        3.297664   -1.780668    0.009670
C        1.946963   -2.036514   -0.000900
C        0.854318   -1.106246   -0.004650
C        4.032501   -0.554565    0.018820
C        1.093433    0.301303   -0.000622
C        3.568482    0.736816    0.018276
C        2.203571    1.137765    0.008211
H        3.924494   -2.669342    0.011459
H        1.627718   -3.075173   -0.006554
H        5.112577   -0.672584    0.026955
H        4.304527    1.536070    0.026085
C        0.331705    2.393387   -0.003363
H       -0.471662    3.113322   -0.008271
C        1.680739    2.484787    0.006051
H        2.259324    3.398120    0.011231
O       -0.353354   -1.515793   -0.012452
O       -0.054824    1.067194   -0.007898
Ni      -1.715063   -0.163560   -0.009404
C       -3.329063   -1.329108   -0.180823
H       -3.381832   -1.422149   -1.265898
H       -3.330884   -2.261541    0.375972
C       -3.690937   -0.119510    0.451128
H       -3.927974   -0.108441    1.513471
C       -3.335298    1.069920   -0.203879
H       -3.368749    1.128600   -1.292480
H       -3.384806    2.017391    0.326638

24
Ni-A-s_181, G=-744.770413 a.u.
C        0.786519    2.338686   -0.000139
C        2.137757    2.237643    0.010899
C        2.475182    0.823600    0.012868
C        1.250938    0.174287    0.002987
C        3.625970    0.010556    0.020799
C        0.981463   -1.194628   -0.003249
C        2.150812   -1.980136    0.004411
C        3.424126   -1.372270    0.016605
H        4.625716    0.432219    0.030206
H        0.099392    3.169945   -0.005625
H        2.822409    3.075355    0.017126
H        4.295394   -2.023001    0.022423
O        0.197007    1.077577   -0.004792
O       -0.276442   -1.606191   -0.017373
H        2.058830   -3.062132   -0.000490
Ni      -1.458462   -0.139091   -0.016156
C       -3.130727   -1.202300   -0.166818
H       -3.220296   -1.307833   -1.247636
H       -3.176597   -2.124851    0.402928
C       -3.410030    0.037074    0.456658
H       -3.615919    0.069348    1.525503
C       -3.016698    1.206495   -0.210481
H       -3.059743    1.263276   -1.297929
H       -3.008640    2.157106    0.315961

24
Ni-A-s_182, G=-1129.517094 a.u.
C       -0.594812    2.366097   -0.013515
C       -1.940787    2.437046   -0.003783
C       -2.451709    1.078340    0.005512
C       -1.319368    0.264146    0.000819
C       -3.708940    0.453879    0.016364
C       -1.362822   -1.114330    0.005611
C       -2.600872   -1.740700    0.015618
C       -3.761152   -0.939947    0.021311
H       -4.622821    1.038377    0.020731
H        0.199034    3.094816   -0.023974
H       -2.518851    3.350889   -0.003344
H       -4.725866   -1.436545    0.029758
O       -0.165639    1.021872   -0.010938
H       -2.674847   -2.822620    0.019332
Cl       0.193128   -1.964885   -0.002294
Ni       1.550637   -0.023152   -0.007464
C        2.960557    1.417092   -0.175986
H        2.991094    1.511812   -1.262133
H        2.840932    2.342090    0.382280
C        3.508615    0.282524    0.453466
H        3.750588    0.304014    1.514286
C        3.349172   -0.943975   -0.215915
H        3.388396   -0.987698   -1.304954
H        3.529173   -1.879830    0.306493

24
Ni-A-s_183, G=-769.146234 a.u.
C       -0.689536    2.322420   -0.021119
C       -2.038555    2.287586   -0.005454
C       -2.447189    0.892607    0.006926
C       -1.253134    0.180034   -0.002571
C       -3.641429    0.150449    0.023947
C       -1.178090   -1.191887    0.003312
C       -2.333931   -1.942581    0.019556
C       -3.562647   -1.243170    0.030133
H       -4.607380    0.643701    0.032145
H        0.045436    3.110872   -0.035190
H       -2.682695    3.156174   -0.002879
H       -4.478706   -1.824285    0.043447
O       -0.156952    1.014494   -0.020122
H       -2.297979   -3.026227    0.024057
F        0.111206   -1.716112   -0.009147
Ni       1.515307   -0.114149   -0.011635
C        3.041172    1.180463   -0.139618
H        3.104166    1.304794   -1.221489
H        2.989311    2.095778    0.444655
C        3.482640   -0.018426    0.464367
H        3.720103   -0.048620    1.526032
C        3.207315   -1.201328   -0.240605
H        3.242358   -1.217828   -1.330885
H        3.271861   -2.166116    0.255943

28
Ni-A-s_184, G=-784.417639 a.u.
C        0.738315   -2.494389   -0.024319
C        2.087497   -2.449895   -0.002496
C        2.483452   -1.052005    0.012264
C        1.288033   -0.346596   -0.002861
C        3.674291   -0.303779    0.035575
C        1.160520    1.028849    0.002499
C        2.335670    1.769731    0.024927
C        3.573256    1.085487    0.041517
H        4.644916   -0.787387    0.048809
H        0.011015   -3.289750   -0.042251
H        2.738791   -3.313023    0.002687
H        4.480362    1.680819    0.059592
O        0.199420   -1.193726   -0.025510
O       -0.157639    1.479501   -0.017571
H        2.323366    2.853290    0.030306
C       -0.370087    2.911495   -0.047387
H        0.044611    3.360726    0.858617
H        0.100488    3.330964   -0.940183
H       -1.446275    3.059778   -0.084506
Ni      -1.477852   -0.074120   -0.009423
C       -2.898151   -1.504810   -0.211801
H       -2.944590   -1.553788   -1.300247
H       -2.770401   -2.452304    0.304864
C       -3.425099   -0.395844    0.473836
H       -3.646751   -0.460579    1.537389
C       -3.264824    0.858869   -0.145527
H       -3.346236    0.950941   -1.229327
H       -3.440913    1.766786    0.425393

30
Ni-A-s_185, G=-1089.238953 a.u.
C       -3.620575    1.366252    0.260317
C       -2.301328    1.733548    0.130746
C       -1.133677    0.932415   -0.092081
C       -4.249011    0.083262    0.202846
C       -1.228503   -0.488397   -0.082737
C       -3.665489   -1.147401    0.067846
C       -2.268508   -1.415988   -0.035108
H       -4.309270    2.193613    0.414720
H       -2.116571    2.802275    0.188905
H       -5.332089    0.096442    0.289383
H       -4.317824   -2.016475    0.061897
C       -0.322496   -2.541458   -0.122112
H        0.529644   -3.201000   -0.152350
C       -1.658663   -2.722681   -0.073984
H       -2.176519   -3.671516   -0.056370
O       -0.028258   -1.188637   -0.126079
P        0.455364    1.584079   -0.479236
C        0.525225    3.335826    0.118977
H        1.542465    3.697494   -0.055936
H       -0.153270    3.977706   -0.450831
H        0.303961    3.419802    1.187366
Ni       1.749921   -0.170573   -0.029968
C        3.531094    0.712538    0.034520
H        3.782347    0.778228   -1.024244
H        3.654883    1.631105    0.600575
C        3.625364   -0.537943    0.704270
H        3.708279   -0.564721    1.789365
C        3.236037   -1.684158    0.014120
H        3.361044   -1.750762   -1.066778
H        3.103906   -2.623118    0.544863

32
Ni-A-s_186, G=-1090.480674 a.u.
C        2.584411   -1.293063   -0.008838
C        1.423877   -0.518207   -0.002754
C        1.361997    0.868129   -0.001815
C        2.604019    1.520109   -0.005934
C        3.801508    0.782976   -0.011336
C        3.811942   -0.613574   -0.013085
H        2.651166    2.605218   -0.005515
H        4.745246    1.319091   -0.014689
H        4.751437   -1.156963   -0.017684
C       -0.455348    2.665081   -1.459626
H       -1.448471    3.124505   -1.483968
H        0.298775    3.457288   -1.415010
H       -0.314506    2.088245   -2.377761
C        0.789144   -2.656629   -0.003427
H        0.028974   -3.420780   -0.001638
C       -0.449029    2.673369    1.457424
H        0.300980    3.468804    1.402704
H       -1.443921    3.128819    1.486550
H       -0.298397    2.103036    2.378105
O        0.303616   -1.339005    0.001377
C        2.137857   -2.672778   -0.008960
H        2.754383   -3.560991   -0.013285
P       -0.329261    1.553011    0.001885
Ni      -1.482916   -0.384288    0.005939
C       -3.318864    0.369824    0.167189
H       -3.412022    0.469216    1.249682
H       -3.615998    1.244737   -0.404181
C       -3.422752   -0.917551   -0.428045
H       -3.670349   -1.003377   -1.484732
C       -2.837147   -1.995390    0.229023
H       -2.775816   -2.017534    1.317577
H       -2.709532   -2.946141   -0.280631

26
Ni-A-s_187, G=-1106.218494 a.u.
C        3.605694   -1.499035    0.006445
C        2.280432   -1.880090    0.000202
C        1.092124   -1.085870   -0.000873
C        4.208569   -0.209896    0.012622
C        1.163808    0.328032    0.002001
C        3.598293    1.020577    0.012926
C        2.200996    1.269682    0.007021
H        4.312431   -2.325372    0.006694
H        2.094075   -2.950694   -0.003787
H        5.295144   -0.207071    0.017368
H        4.238383    1.898669    0.018145
C        0.237868    2.365476    0.003000
H       -0.623161    3.014589    0.002300
C        1.572508    2.567467    0.007278
H        2.076793    3.523770    0.010992
O       -0.039590    1.011503   -0.000583
S       -0.431651   -1.874598   -0.003983
Ni      -1.758787   -0.074143   -0.006299
C       -3.493347   -1.053961   -0.164443
H       -3.565001   -1.161999   -1.246907
H       -3.633828   -1.965415    0.409339
C       -3.731724    0.204700    0.440501
H       -3.971847    0.260347    1.500708
C       -3.274003    1.342014   -0.231153
H       -3.269122    1.373967   -1.321066
H       -3.252009    2.302204    0.277812

24
Ni-A-s_188, G=-1067.759910 a.u.
C       -0.635383    2.347563    0.009015
C       -1.986555    2.401978    0.009588
C       -2.475114    1.035708    0.007924
C       -1.334407    0.236231    0.006696
C       -3.721016    0.385414    0.007369
C       -1.269316   -1.150047    0.003031
C       -2.529650   -1.769285    0.001958
C       -3.715987   -1.010301    0.004613
H       -4.652105    0.943265    0.009256
H        0.145130    3.091224    0.009577
H       -2.576062    3.308824    0.011311
H       -4.665229   -1.539739    0.004132
O       -0.193026    1.027146    0.007580
H       -2.585400   -2.853740   -0.001220
S        0.313519   -1.936905    0.000700
Ni       1.510309   -0.040770   -0.006570
C        2.977958    1.442807   -0.235042
H        2.979797    1.484427   -1.323732
H        2.919204    2.397563    0.280789
C        3.455209    0.311628    0.434259
H        3.672491    0.371380    1.499607
C        3.267229   -0.958411   -0.171445
H        3.363073   -1.066831   -1.251216
H        3.440549   -1.861231    0.405844

28
Ni-A-s_189, G=-1107.412998 a.u.
C        0.687405    2.489026    0.324975
C        2.034750    2.533462    0.286893
C        2.506920    1.179705    0.063928
C        1.357744    0.393064   -0.013519
C        3.744984    0.534954   -0.082455
C        1.333571   -0.974281   -0.227428
C        2.573298   -1.599660   -0.387332
C        3.757133   -0.843299   -0.304306
H        4.674674    1.092306   -0.031817
H       -0.086331    3.226383    0.463663
H        2.635393    3.425165    0.402130
H        4.707721   -1.352087   -0.427601
O        0.225978    1.172069    0.143611
H        2.624809   -2.666589   -0.580637
S       -0.270731   -1.766066   -0.345695
C       -0.388616   -2.646574    1.269695
H       -1.381909   -3.099727    1.309326
H        0.367981   -3.432869    1.291804
H       -0.249818   -1.956962    2.103333
Ni      -1.506987    0.166643   -0.084982
C       -2.896700    1.659692    0.232568
H       -2.956127    1.568389    1.317724
H       -2.736802    2.661451   -0.156678
C       -3.423127    0.660088   -0.593817
H       -3.595020    0.861319   -1.649621
C       -3.333705   -0.673717   -0.133842
H       -3.477935   -0.891859    0.925376
H       -3.529069   -1.495197   -0.817437

30
Ni-A-s_190, G=-798.873146 a.u.
C        0.027746    2.933447    0.040959
C       -1.319585    3.078193    0.015389
C       -0.919312    0.853418   -0.016776
H       -1.927460    3.969796    0.017300
N       -1.877451    1.801782   -0.023446
N        0.257750    1.561827    0.019408
C       -3.320824    1.550055   -0.040055
H       -3.664350    1.247826    0.952543
H       -3.832329    2.467456   -0.334448
H       -3.545809    0.768032   -0.764382
H        0.811430    3.672852    0.065881
C        1.474156    0.850292    0.014470
C        2.722898    1.461122    0.038819
N        1.304899   -0.488462   -0.018968
C        3.851260    0.642172    0.023008
H        2.817849    2.540003    0.068275
C        2.404208   -1.265906   -0.033594
C        3.692698   -0.742839   -0.015715
H        4.841432    1.086237    0.040599
H        2.229404   -2.333811   -0.059756
H        4.546523   -1.410564   -0.030185
Ni      -0.603026   -1.040903   -0.014608
C       -0.442123   -3.116454   -0.211565
H       -0.404844   -3.125343   -1.301523
H        0.313405   -3.708931    0.296376
C       -1.618389   -2.771441    0.454083
H       -1.711652   -2.992751    1.516236
C       -2.466650   -1.800509   -0.127079
H       -2.615320   -1.792597   -1.207805
H       -3.286441   -1.398261    0.459294

32
Ni-A-s_191, G=-875.083931 a.u.
C        1.675668    1.970539    0.016293
C        0.809397    3.035680    0.001018
C       -0.491946    1.163294   -0.018531
H        0.998003    4.097887    0.000688
N       -0.482962    2.517922   -0.022187
N        0.837148    0.853394    0.002934
C       -1.674999    3.367881   -0.030764
H       -1.799864    3.847203    0.944107
H       -1.570631    4.132974   -0.803496
H       -2.541286    2.747930   -0.249498
C        1.288527   -0.449369    0.000581
C        2.671351   -0.685364    0.016878
N        0.320057   -1.379169   -0.019369
C        3.049687   -2.040479    0.010942
C        0.716778   -2.664201   -0.024373
C        2.067417   -3.026479   -0.010430
H        4.101895   -2.309544    0.022610
H       -0.067784   -3.410712   -0.039985
H        2.334933   -4.077156   -0.016151
C        3.565845    0.458724    0.036123
H        4.635090    0.273671    0.050719
C        3.092187    1.735698    0.034912
H        3.766903    2.584320    0.047765
Ni      -1.499765   -0.505986   -0.012182
C       -2.712169   -2.187504   -0.217667
H       -2.694883   -2.214569   -1.307699
H       -2.507559   -3.127919    0.285942
C       -3.389569   -1.169463    0.455538
H       -3.601646   -1.282619    1.517522
C       -3.414823    0.120644   -0.122067
H       -3.520688    0.229070   -1.202080
H       -3.778863    0.954440    0.470282

28
Ni-A-s_192, G=-760.348500 a.u.
C        0.815182    2.835921   -0.020253
C       -1.258064    1.365292   -0.008417
C       -2.396944    2.150957   -0.024363
C        2.139445    2.511825   -0.003179
C        0.972874    0.571801    0.010736
H        3.018522    3.137403   -0.000088
N        2.216546    1.126252    0.020996
N        0.126325    1.640843   -0.009950
C        3.464240    0.376961   -0.001034
H        3.735095    0.096844   -1.024605
H        4.259988    0.993831    0.423400
H        3.351923   -0.525721    0.598769
C       -2.913498   -0.052522    0.002752
H       -3.405916   -1.015555    0.012878
C       -3.473257    1.219282   -0.016141
H       -4.529220    1.457919   -0.023035
H        0.319531    3.793534   -0.028874
H       -2.458574    3.231430   -0.041465
N       -1.545584    0.034453    0.008216
Ni      -0.001445   -1.104555    0.007489
C       -0.946243   -2.937608    0.231495
H       -1.000838   -2.932355    1.319444
H       -1.872085   -3.159440   -0.289435
C        0.280960   -3.077560   -0.423596
H        0.280656   -3.306310   -1.489097
C        1.449467   -2.527718    0.152242
H        1.593297   -2.572672    1.232374
H        2.362096   -2.501998   -0.436236

30
Ni-A-s_193, G=-836.551297 a.u.
C       -2.199428    1.321384   -0.005751
C       -1.148174   -0.847855    0.000941
C       -2.353262   -1.539441   -0.007959
C       -3.538487   -0.733616   -0.015446
C       -3.470650    0.649430   -0.013753
C       -1.655530    2.599232   -0.004030
C        0.118945    1.150536    0.005265
H       -4.519710   -1.202178   -0.023031
H       -4.377344    1.244197   -0.019955
H       -2.123583    3.570699   -0.005953
N       -0.267150    2.458466    0.002953
N       -1.073610    0.507882    0.001176
C        0.649841    3.588010    0.008478
H        0.499041    4.205440   -0.882879
H        0.491363    4.203019    0.900162
H        1.668370    3.201990    0.013054
C       -0.523599   -2.886073   -0.002243
H        0.159517   -3.725460   -0.000472
C       -1.912846   -2.913100   -0.008923
H       -2.529540   -3.802510   -0.014040
N       -0.034362   -1.580482    0.004828
Ni       1.493963   -0.301813    0.002757
C        3.019550   -1.678954    0.229057
H        2.999038   -1.730503    1.316970
H        2.992956   -2.630728   -0.292042
C        3.471644   -0.527743   -0.424772
H        3.701374   -0.581099   -1.488335
C        3.228275    0.735855    0.161443
H        3.295409    0.857491    1.242617
H        3.420339    1.633337   -0.419814

27
Ni-A-s_194, G=-743.154153 a.u.
C       -0.750587    1.536132   -0.006137
C       -1.032374    2.910870   -0.012669
C        0.210506    3.565363   -0.008829
C        1.193408    2.564503   -0.000738
N        0.617085    1.341128    0.001166
H       -2.012022    3.372444   -0.020319
H        0.384952    4.633750   -0.011552
H        2.270145    2.675657    0.003777
C       -1.551983    0.352872   -0.007107
C       -2.962700    0.318777   -0.012390
N       -0.837368   -0.819542   -0.001061
C       -3.620802   -0.897541   -0.008142
H       -3.511588    1.254432   -0.018866
C       -1.494029   -1.993723    0.002636
C       -2.877451   -2.088416    0.000692
H       -4.707126   -0.928903   -0.011605
H       -0.872227   -2.881884    0.007309
H       -3.357455   -3.060760    0.004629
Ni       1.101581   -0.493503    0.004312
C        1.868792   -2.388564    0.190624
H        1.844546   -2.489148    1.275859
H        1.472384   -3.231893   -0.368505
C        2.796196   -1.527540   -0.421634
H        2.998823   -1.640337   -1.486156
C        3.113599   -0.309999    0.208557
H        3.182792   -0.251747    1.294391
H        3.649024    0.458969   -0.339615

27
Ni-A-s_195, G=-763.389718 a.u.
C        0.981570    2.714610   -0.011017
C       -0.048427    3.596157    0.021545
C       -1.259943    2.831197    0.037276
C       -0.905706    1.514109    0.012660
O        0.481061    1.426730   -0.017977
H        2.055505    2.801297   -0.033212
H        0.035844    4.673487    0.033354
H       -2.266033    3.225214    0.065018
C       -1.581918    0.232970    0.009182
C       -2.976896    0.119438    0.015248
N       -0.775960   -0.865931   -0.004307
C       -3.553109   -1.145141    0.005174
H       -3.591257    1.012912    0.026112
C       -1.348794   -2.085998   -0.016202
C       -2.725331   -2.270475   -0.012610
H       -4.633192   -1.252637    0.009837
H       -0.672963   -2.931504   -0.028841
H       -3.134032   -3.274589   -0.022639
Ni       1.147166   -0.467832   -0.009747
C        3.172036   -0.185818   -0.247006
H        3.188717   -0.172338   -1.337371
H        3.686581    0.632425    0.249499
C        2.918607   -1.374720    0.445048
H        3.155756   -1.448001    1.504913
C        1.999567   -2.277730   -0.136369
H        1.993737   -2.429957   -1.216423
H        1.613985   -3.100923    0.459074

29
Ni-A-s_196, G=-839.575566 a.u.
C       -3.467892    1.151213    0.020832
C       -2.121051    1.551558    0.011518
C       -1.020046    0.685058    0.001042
C       -3.981347   -0.148632    0.019147
C       -0.896459   -0.689668   -0.002120
C       -3.330521   -1.395555    0.009064
C       -1.961415   -1.675507   -0.000746
H       -4.202595    1.952560    0.029472
H       -5.066398   -0.206033    0.026538
H       -3.989180   -2.261565    0.009447
O        0.152653    1.402318   -0.007042
N        0.318633   -1.278613   -0.010253
C        0.078714   -2.634218   -0.015135
H        0.905324   -3.332190   -0.021902
C       -0.205041    2.752559   -0.000429
C       -1.547074    2.885556    0.010280
H       -2.091777    3.819460    0.016620
H        0.619739    3.447346   -0.005517
C       -1.275944   -2.921998   -0.009705
H       -1.724847   -3.905549   -0.011165
Ni       1.769714   -0.000894   -0.009517
C        3.408132    1.228052   -0.243472
H        3.417186    1.245408   -1.333898
H        3.469202    2.194099    0.250562
C        3.748142    0.063103    0.450582
H        3.987900    0.110445    1.511271
C        3.374581   -1.171266   -0.137202
H        3.453402   -1.308543   -1.215998
H        3.401730   -2.080208    0.457238

25
Ni-A-s_197, G=-724.875859 a.u.
C        0.840045   -2.620854   -0.000775
C        2.187432   -2.757339    0.020430
C        2.761367   -1.440275    0.028199
C        1.729693   -0.542353    0.010246
O        0.529931   -1.266573   -0.008705
H       -0.000875   -3.293576   -0.013952
H        2.726781   -3.694699    0.030267
H        3.812251   -1.191400    0.047119
C        1.511154    0.871663    0.005854
C        2.368306    1.973547    0.006131
N        0.193916    1.302745   -0.002107
C        1.540853    3.117166   -0.001586
H        3.450570    1.946098    0.011126
C        0.222518    2.663647   -0.006079
H        1.862670    4.150788   -0.003836
H       -0.694148    3.238597   -0.012769
Ni      -1.093563   -0.076637   -0.009695
C       -2.641015   -1.432178   -0.239421
H       -2.656873   -1.471650   -1.328479
H       -2.645493   -2.391470    0.271028
C       -3.052207   -0.278144    0.437672
H       -3.272799   -0.332352    1.502799
C       -2.772813    0.979203   -0.153151
H       -2.861586    1.110194   -1.231390
H       -2.869572    1.884167    0.438797

17
Ni-B-c_031, G=-924.894646 a.u.
C       -2.747061   -0.066853    0.222848
H       -3.743061   -0.457570    0.384750
C       -2.455022    1.213965    0.070289
H       -3.140483    2.051065    0.081828
F       -1.151836    1.603363   -0.130820
Cl      -1.481444   -1.290769    0.171758
Ni       0.304714    0.067370   -0.178469
C        2.484700    0.138194   -0.407627
C        1.752196   -1.140895   -0.256907
H        2.918514    0.261385   -1.405728
H        1.672410    1.010225   -0.463134
H        1.863092   -1.681504    0.685117
H        1.650890   -1.783085   -1.133396
C        3.427848    0.562969    0.721799
H        2.953354    0.457446    1.702100
H        4.316235   -0.075683    0.700044
H        3.752165    1.599870    0.600653

17
Ni-B-c_032, G=-863.160698 a.u.
C       -2.661236   -0.129851    0.236875
H       -3.678261   -0.474520    0.408415
C       -2.462652    1.176303    0.095838
H       -3.145504    2.011924    0.117669
F       -1.144381    1.624073   -0.127038
S       -1.396754   -1.354266    0.166989
Ni       0.214899    0.060433   -0.175171
C        2.442454    0.186273   -0.421429
C        1.673785   -1.102241   -0.262789
H        2.922564    0.263376   -1.403532
H        1.692659    1.065535   -0.476325
H        1.848664   -1.649783    0.665303
H        1.637461   -1.757171   -1.134525
C        3.406542    0.541192    0.715588
H        2.901293    0.483404    1.685463
H        4.243758   -0.164814    0.728101
H        3.814338    1.551462    0.601230

21
Ni-B-c_033, G=-902.799070 a.u.
C        2.582538   -0.388036   -0.001394
H        3.641991   -0.151747   -0.008285
C        2.167955   -1.617861    0.266724
H        2.754655   -2.495141    0.506728
F        0.818541   -1.906573    0.258077
S        1.438374    0.898605   -0.481802
C        1.590055    2.073329    0.930168
H        0.887798    2.885442    0.729533
H        1.352921    1.584249    1.875041
H        2.607671    2.469601    0.938693
Ni      -0.427667   -0.266710   -0.211071
C       -2.632010   -0.186046   -0.340408
C       -1.758895    0.993074   -0.619915
H       -3.140022   -0.546082   -1.241170
H       -1.942988   -1.112660   -0.123370
H       -1.793710    1.813309    0.100440
H       -1.677343    1.327492   -1.655157
C       -3.563602   -0.095656    0.873549
H       -3.024408    0.232200    1.767988
H       -4.356098    0.629845    0.666593
H       -4.032909   -1.059993    1.086751

21
Ni-B-c_034, G=-534.760195 a.u.
C        2.480191   -0.054932    0.203893
H        3.497469    0.307349    0.354064
C        2.168048   -1.504624    0.108326
H        2.960382   -2.258204    0.188643
N        1.463463    0.727959    0.095646
O        0.995202   -1.836941   -0.063806
C        1.638192    2.175896    0.170895
H        1.261747    2.617775   -0.756530
H        1.026922    2.555359    0.995154
H        2.685419    2.453258    0.321125
Ni      -0.191270   -0.195084   -0.164828
C       -2.372398   -0.059772   -0.418491
C       -1.507940    1.145549   -0.292982
H       -2.803788   -0.165247   -1.419243
H       -1.671677   -1.014450   -0.415418
H       -1.603165    1.727601    0.626090
H       -1.370290    1.759674   -1.184624
C       -3.387246   -0.328713    0.698429
H       -2.923565   -0.251741    1.686898
H       -4.189676    0.412713    0.638230
H       -3.833143   -1.322337    0.601314

25
Ni-B-c_035, G=-840.778992 a.u.
C       -2.509446    0.489295    0.208462
H       -3.587148    0.499132    0.342072
C       -1.776267    1.750456    0.148875
H       -2.329085    2.688718    0.240456
N       -0.493671    1.760477   -0.010063
C       -2.443757   -2.453004    0.124012
H       -2.277212   -3.010475   -0.803743
H       -2.064893   -3.054318    0.957154
H       -3.513952   -2.274773    0.257527
C        0.212809    3.037813   -0.067756
H        0.960396    3.072360    0.732260
H        0.739919    3.114556   -1.025064
H       -0.467048    3.890236    0.038005
P       -1.536953   -0.865834    0.053733
Ni       0.435408   -0.017655   -0.171780
C        2.597625   -0.500469   -0.393475
C        1.538181   -1.551746   -0.351097
H        3.087842   -0.446850   -1.371165
H        2.081928    0.558044   -0.377716
H        1.526375   -2.196970    0.529220
H        1.337197   -2.090983   -1.278115
C        3.593741   -0.468907    0.771764
H        3.077947   -0.489956    1.737245
H        4.245756   -1.345854    0.715841
H        4.223222    0.425012    0.735602

21
Ni-B-c_036, G=-857.728171 a.u.
C        2.515324   -0.876834    0.163311
H        3.515635   -1.293845    0.272378
C        2.366569    0.574157    0.212616
H        3.251971    1.195715    0.354895
N        1.195245    1.105594    0.087806
C        1.074118    2.562178    0.139420
H        0.622797    2.909816   -0.794591
H        0.399841    2.829320    0.958492
H        2.044042    3.046535    0.284970
S        1.226319   -1.867375   -0.050016
Ni      -0.292823   -0.075484   -0.163184
C       -2.476440   -0.187711   -0.412076
C       -1.774609    1.111321   -0.301176
H       -2.890699   -0.362491   -1.410408
H       -1.651843   -1.053656   -0.407202
H       -1.926933    1.683466    0.615545
H       -1.699777    1.724493   -1.200117
C       -3.437217   -0.583664    0.714437
H       -2.983350   -0.431232    1.698657
H       -4.335371    0.038165    0.652152
H       -3.741544   -1.630575    0.630800

21
Ni-B-c_037, G=-919.938044 a.u.
C        2.632358   -0.717516    0.192257
H        3.587404   -1.204460    0.290349
C        2.330514    0.602166    0.211903
H        3.171518    1.285619    0.358636
N        1.101964    1.145285    0.065644
C        0.960933    2.587126    0.133532
H        0.498620    2.990239   -0.777753
H        0.336577    2.897767    0.983483
H        1.940991    3.071065    0.248901
Cl       1.258932   -1.837382   -0.049331
Ni      -0.295254   -0.052278   -0.165919
C       -2.485983   -0.252246   -0.411912
C       -1.789576    1.070789   -0.285097
H       -2.926231   -0.401945   -1.403946
H       -1.682726   -1.099770   -0.406970
H       -1.986900    1.631111    0.631451
H       -1.777964    1.705684   -1.172533
C       -3.461048   -0.630181    0.708558
H       -2.994300   -0.499147    1.690371
H       -4.344513    0.015518    0.663681
H       -3.794165   -1.670247    0.623734

21
Ni-B-c_038, G=-559.563679 a.u.
C        2.326297   -1.371919    0.204782
H        3.043607   -2.171979    0.257957
C        2.433471   -0.030666    0.210081
H        3.415325    0.405992    0.404325
N        1.383455    0.798191   -0.040205
C        1.526598    2.212154    0.231446
H        0.920712    2.796278   -0.469737
H        1.216479    2.494137    1.251990
H        2.573825    2.527115    0.106348
F        1.004727   -1.848052   -0.052629
Ni      -0.182155   -0.161884   -0.208252
C       -2.396224   -0.109577   -0.403288
C       -1.534429    1.119870   -0.268725
H       -2.881268   -0.174334   -1.383766
H       -1.708813   -1.044113   -0.439625
H       -1.653936    1.683131    0.660082
H       -1.478465    1.769968   -1.143992
C       -3.383580   -0.382787    0.736382
H       -2.877467   -0.341877    1.706697
H       -4.172377    0.377087    0.733523
H       -3.856809   -1.365971    0.638284

29
Ni-B-c_039, G=-594.237757 a.u.
C       -1.907559    1.451809    0.109949
H       -2.595917    2.299104    0.194217
C       -2.389149    0.185902    0.209686
H       -3.432020   -0.100811    0.293848
N       -0.596328    1.690885   -0.110779
N       -1.397108   -0.890068    0.103184
C       -0.107673    3.047567    0.001219
H        0.705352    3.227739   -0.714880
H       -0.900835    3.780512   -0.217624
H        0.286100    3.289876    1.005035
C       -1.722387   -1.777616   -1.043515
H       -0.988196   -2.584066   -1.118526
H       -2.723799   -2.212346   -0.908140
H       -1.713982   -1.186189   -1.960441
C       -1.366051   -1.689873    1.356053
H       -2.355625   -2.132008    1.543054
H       -0.623723   -2.488935    1.275986
H       -1.111195   -1.031569    2.188001
Ni       0.330178    0.016667   -0.173121
C        2.497350   -0.256825   -0.447047
C        1.574511   -1.428289   -0.339299
H        2.939739   -0.148933   -1.443832
H        1.865207    0.739958   -0.398742
H        1.709332   -2.045455    0.553514
H        1.470036   -2.033821   -1.242818
C        3.544810   -0.082978    0.658426
H        3.083233   -0.170236    1.647768
H        4.307847   -0.864090    0.570934
H        4.044404    0.890693    0.600388

25
Ni-B-c_040, G=-574.821593 a.u.
C        2.375101   -0.646982    0.511388
H        3.219429   -1.212769    0.880388
C        2.255874    0.688816    0.350076
H        3.106510    1.331869    0.585505
N        1.110428    1.261880   -0.117231
C        0.973047    2.700144   -0.040602
H        0.306920    3.059035   -0.832362
H        0.562791    3.053422    0.921598
H        1.948980    3.190192   -0.181365
O        1.174786   -1.384374    0.301500
C        1.357795   -2.552870   -0.506385
H        2.076831   -3.223782   -0.020971
H        0.389882   -3.055595   -0.577731
H        1.724462   -2.284807   -1.503913
Ni      -0.248578    0.010898   -0.137294
C       -2.445183   -0.333028   -0.360843
C       -1.801769    1.029460   -0.383580
H       -2.881476   -0.608347   -1.328114
H       -1.611743   -1.135779   -0.257742
H       -2.050067    1.679949    0.459209
H       -1.837121    1.560515   -1.336964
C       -3.412313   -0.615717    0.793927
H       -2.952361   -0.361443    1.754784
H       -4.315098   -0.005956    0.679453
H       -3.714360   -1.668748    0.827201

29
Ni-B-c_041, G=-880.880791 a.u.
C       -1.331554    1.986095   -0.267305
H       -1.669012    3.017449   -0.421249
C       -2.274654    0.978324   -0.253128
H       -3.329313    1.192590   -0.390057
N       -0.008345    1.817650   -0.106358
C        0.856742    2.980609   -0.145824
H        1.596547    2.908017   -0.955215
H        0.273336    3.898493   -0.309192
H        1.413499    3.102880    0.793615
C       -2.126906   -1.752138   -1.370844
H       -1.759301   -2.771102   -1.204165
H       -3.219798   -1.781078   -1.450016
H       -1.717455   -1.381740   -2.315070
C       -2.422717   -1.422441    1.462290
H       -3.509091   -1.459840    1.321174
H       -2.051902   -2.443050    1.610947
H       -2.206436   -0.836700    2.360368
P       -1.590341   -0.627985    0.005560
Ni       0.598352    0.057354    0.159811
C        2.406790   -1.155975    0.456674
C        2.484351    0.323811    0.326651
H        2.669839   -1.514812    1.458016
H        1.264707   -1.491218    0.419552
H        2.950866    0.707298   -0.582752
H        2.761761    0.885089    1.219639
C        3.068380   -1.994536   -0.642357
H        2.777117   -1.632569   -1.634065
H        4.158087   -1.918781   -0.561488
H        2.793641   -3.053095   -0.570589

25
Ni-B-c_042, G=-897.824074 a.u.
C       -2.519664    0.030769   -0.574225
H       -3.531312   -0.131247   -0.922052
C       -1.995676    1.273833   -0.325337
H       -2.661949    2.138127   -0.417750
N       -0.720546    1.523750    0.015873
C       -0.305084    2.891920    0.253821
H        0.112652    3.015990    1.262126
H        0.466177    3.212494   -0.460884
H       -1.155692    3.581885    0.158752
S       -1.410444   -1.331305   -0.513399
C       -1.772001   -2.149020    1.107388
H       -2.774249   -2.582479    1.069049
H       -1.038425   -2.947960    1.255605
H       -1.710152   -1.422152    1.919526
Ni       0.401877    0.036079    0.049867
C        2.487392   -0.627511    0.363298
C        2.071386    0.803438    0.492682
H        2.795729   -1.068388    1.318064
H        1.537032   -1.278867    0.128495
H        2.452927    1.485750   -0.270099
H        2.099992    1.233454    1.495103
C        3.467749   -0.968429   -0.764517
H        3.129482   -0.541267   -1.714331
H        4.454155   -0.550362   -0.536784
H        3.577391   -2.050549   -0.896458

25
Ni-B-c_043, G=-959.596323 a.u.
C       -2.357597    1.206402    0.176675
H       -3.229440    1.840301    0.275205
C       -2.370777   -0.118598    0.220049
H       -3.319060   -0.634992    0.365289
N       -1.198125   -0.970833    0.087646
C       -1.422140   -1.877950   -1.089788
H       -0.584692   -2.571661   -1.166635
H       -2.350250   -2.446955   -0.955973
H       -1.490607   -1.279945   -1.999979
C       -1.090786   -1.798169    1.337902
H       -0.257099   -2.492602    1.232557
H       -0.919105   -1.142167    2.192855
H       -2.015609   -2.366795    1.494251
Cl      -0.862848    2.100853   -0.054790
Ni       0.434636    0.115435   -0.173289
C        2.618622    0.067935   -0.437981
C        1.805514   -1.173204   -0.327354
H        3.042934    0.204250   -1.438198
H        1.879823    0.993052   -0.421983
H        1.939205   -1.764950    0.580287
H        1.698560   -1.778871   -1.228523
C        3.623832    0.361869    0.681102
H        3.165128    0.252005    1.668815
H        4.455921   -0.345152    0.610002
H        4.029779    1.373937    0.598404

25
Ni-B-c_044, G=-599.230234 a.u.
C       -2.037615    1.683028    0.118504
H       -2.674831    2.554264    0.180511
C       -2.360300    0.403225    0.204661
H       -3.394479    0.104202    0.360183
N       -1.362350   -0.652524    0.097388
C       -1.720343   -1.535669   -1.062330
H       -0.993090   -2.345990   -1.125926
H       -2.721861   -1.959045   -0.917849
H       -1.702020   -0.951340   -1.983567
C       -1.378729   -1.458529    1.363395
H       -0.655053   -2.269596    1.274314
H       -1.112433   -0.818117    2.205679
H       -2.377424   -1.881416    1.527544
F       -0.713489    2.018753   -0.079104
Ni       0.372375    0.227799   -0.178561
C        2.546064    0.018055   -0.445951
C        1.630893   -1.154872   -0.312886
H        2.978163    0.098691   -1.448785
H        1.889352    0.995579   -0.439964
H        1.721037   -1.741681    0.603835
H        1.476960   -1.768117   -1.202575
C        3.579926    0.237145    0.664062
H        3.117950    0.188185    1.655195
H        4.342616   -0.545114    0.603306
H        4.077100    1.205722    0.561292

25
Ni-B-c_045, G=-574.850332 a.u.
C       -1.778012    1.773954    0.109957
H       -2.398335    2.674481    0.186437
C       -2.342001    0.550172    0.220797
H       -3.394130    0.336529    0.384588
O       -0.494482    1.954701   -0.089822
N       -1.425019   -0.591827    0.101706
C       -1.798222   -1.441794   -1.059276
H       -1.761022   -0.837513   -1.966896
H       -1.103949   -2.281689   -1.146676
H       -2.819711   -1.827984   -0.929102
C       -1.445634   -1.408693    1.342991
H       -1.150148   -0.781055    2.185103
H       -2.460283   -1.792838    1.523189
H       -0.753597   -2.249598    1.249139
Ni       0.319814    0.247222   -0.172348
C        2.496506   -0.031982   -0.450058
C        1.556079   -1.194461   -0.310142
H        2.942710    0.034825   -1.448774
H        1.882279    0.963707   -0.431689
H        1.689133   -1.791137    0.597086
H        1.447004   -1.823527   -1.197289
C        3.547002    0.151217    0.651211
H        3.082574    0.107293    1.642141
H        4.291521   -0.649921    0.589837
H        4.067855    1.110908    0.562395

29
Ni-B-c_046, G=-614.503113 a.u.
C       -2.089554    1.274216    0.078114
H       -2.836188    2.059558    0.129012
C       -2.351381   -0.024178    0.189891
H       -3.362053   -0.396165    0.333535
O       -0.791992    1.675432   -0.156104
N       -1.277811   -1.007995    0.104831
C       -1.559288   -1.935188   -1.038207
H       -1.580581   -1.366686   -1.969295
H       -0.775065   -2.691748   -1.086759
H       -2.528390   -2.428219   -0.891482
C       -0.492284    3.077559    0.062834
H       -1.195532    3.689076   -0.508244
H       -0.552131    3.309556    1.129491
H        0.519701    3.235370   -0.306893
C       -1.234112   -1.791006    1.381197
H       -0.453600   -2.549625    1.309148
H       -1.017903   -1.118052    2.212431
H       -2.200157   -2.281657    1.553899
Ni       0.378109    0.013801   -0.183510
C        2.564478   -0.108097   -0.451756
C        1.704216   -1.316975   -0.295147
H        2.987035   -0.018866   -1.457858
H        1.859450    0.840522   -0.451255
H        1.833528   -1.884266    0.629097
H        1.588888   -1.954178   -1.173651
C        3.594991    0.175562    0.646459
H        3.143781    0.113469    1.641945
H        4.394761   -0.569095    0.589078
H        4.045645    1.165741    0.530780

33
Ni-B-c_047, G=-920.562900 a.u.
C       -1.618792    1.804679    0.223550
H       -2.075840    2.789591    0.335995
C       -2.330415    0.676712    0.272843
H       -3.406718    0.715756    0.429776
N       -0.174327    1.820140    0.016139
P       -1.428435   -0.891024    0.068196
C        0.118460    2.603782   -1.223751
H       -0.278833    3.624663   -1.146583
H        1.200697    2.655976   -1.364554
H       -0.335007    2.106214   -2.083265
C        0.465930    2.491111    1.189451
H        1.544749    2.543006    1.024582
H        0.077699    3.510068    1.319957
H        0.264687    1.912216    2.092994
C       -2.232366   -1.774806   -1.330472
H       -1.747882   -2.746313   -1.468984
H       -3.296989   -1.935226   -1.130621
H       -2.121743   -1.196694   -2.251746
C       -1.818174   -1.912070    1.547850
H       -2.898026   -2.067770    1.641460
H       -1.327146   -2.885571    1.453362
H       -1.445447   -1.420893    2.450630
Ni       0.554281   -0.093191   -0.180842
C        2.670888   -0.760628   -0.479718
C        1.509334   -1.711123   -0.403129
H        3.129866   -0.751805   -1.473867
H        2.270783    0.336023   -0.425686
H        1.497238   -2.369637    0.468126
H        1.261805   -2.241708   -1.324307
C        3.713971   -0.860527    0.639611
H        3.240113   -0.837547    1.626728
H        4.258878   -1.805224    0.549204
H        4.441056   -0.044161    0.587050

25
Ni-B-c_048, G=-897.831826 a.u.
C       -2.222758    1.345615    0.179828
H       -3.089428    1.995070    0.292043
C       -2.403738    0.020295    0.238331
H       -3.370595   -0.457401    0.391986
N       -1.272484   -0.901859    0.090683
C       -1.518703   -1.774507   -1.091416
H       -0.706034   -2.496562   -1.193944
H       -2.469604   -2.313620   -0.971611
H       -1.571738   -1.150976   -1.985412
C       -1.176840   -1.740574    1.317694
H       -0.366970   -2.464667    1.208942
H       -0.978947   -1.093051    2.173546
H       -2.122420   -2.276835    1.483564
S       -0.670965    2.114931   -0.068227
Ni       0.394731    0.115770   -0.168993
C        2.562341   -0.015279   -0.438033
C        1.740752   -1.250965   -0.315237
H        2.997398    0.114106   -1.435043
H        1.850062    0.936291   -0.417055
H        1.901322   -1.838488    0.592092
H        1.664071   -1.871582   -1.210276
C        3.576841    0.271868    0.674093
H        3.113352    0.162490    1.660012
H        4.409094   -0.437143    0.607474
H        3.983426    1.286210    0.600763

29
Ni-B-c_049, G=-937.489276 a.u.
C       -2.401146    0.724315    0.017521
H       -3.359658    1.229849    0.091471
C       -2.282025   -0.577323    0.267859
H       -3.145832   -1.177661    0.553425
N       -1.025228   -1.312433    0.167799
C       -1.165151   -2.319733   -0.937988
H       -0.259894   -2.925843   -0.982831
H       -2.027063   -2.971820   -0.749110
H       -1.307167   -1.799139   -1.886490
C       -0.814359   -2.033375    1.465176
H        0.081147   -2.649906    1.388787
H       -0.691442   -1.305318    2.268770
H       -1.676152   -2.675937    1.685580
S       -1.019289    1.667257   -0.585707
C       -0.835659    2.954338    0.716720
H       -0.641538    2.503672    1.690771
H        0.005265    3.582512    0.413878
H       -1.743361    3.560940    0.744420
Ni       0.471173   -0.073291   -0.236087
C        2.655836    0.056971   -0.459679
C        1.985774   -1.223666   -0.129084
H        3.075553    0.069868   -1.470746
H        1.813726    0.892102   -0.597626
H        2.158742   -1.616567    0.874371
H        1.977150   -1.993922   -0.901447
C        3.603621    0.658358    0.583961
H        3.148853    0.661171    1.579794
H        4.516074    0.056109    0.629111
H        3.886625    1.683649    0.328113

21
Ni-B-c_050, G=-821.360752 a.u.
C       -1.746464    1.963536    0.096126
H       -2.271547    2.924250    0.164978
C       -2.502612    0.720609    0.187700
H       -3.580406    0.732511    0.321022
O       -0.509818    1.976901   -0.059291
P       -1.508292   -0.629214    0.064040
C       -2.397122   -2.218481    0.167446
H       -3.469686   -2.056971    0.301034
H       -2.219775   -2.790872   -0.750166
H       -2.001904   -2.799290    1.008536
Ni       0.452497    0.218000   -0.184901
C        2.643891   -0.134456   -0.398762
C        1.639726   -1.242128   -0.334043
H        3.136701   -0.089188   -1.375929
H        2.082178    0.891164   -0.421026
H        1.655319   -1.867456    0.560773
H        1.461135   -1.808479   -1.249802
C        3.628840   -0.023594    0.771718
H        3.108033   -0.036834    1.734582
H        4.321045   -0.870549    0.745838
H        4.214347    0.897811    0.709997

17
Ni-B-c_051, G=-838.300750 a.u.
C       -2.306659    1.278266    0.061789
H       -3.084107    2.050297    0.098460
C       -2.670575   -0.146561    0.232978
H       -3.707382   -0.437520    0.393926
O       -1.127914    1.593551   -0.121601
S       -1.475421   -1.272520    0.174791
Ni       0.210924    0.093929   -0.174143
C        2.420417    0.128762   -0.421126
C        1.645273   -1.134634   -0.264821
H        2.874999    0.212592   -1.414248
H        1.662498    1.027203   -0.490090
H        1.766203   -1.685444    0.670348
H        1.540225   -1.779328   -1.139566
C        3.377600    0.508444    0.714844
H        2.885184    0.449069    1.690606
H        4.225518   -0.183023    0.717101
H        3.764703    1.522396    0.583635

17
Ni-B-c_052, G=-900.537479 a.u.
C       -2.723588    0.122921    0.219991
H       -3.748801   -0.167669    0.382833
C       -2.161636    1.337500    0.043395
H       -2.834584    2.203193    0.062481
O       -0.894512    1.584832   -0.148327
Cl      -1.560342   -1.253330    0.176205
Ni       0.221559    0.059006   -0.170050
C        2.401889    0.106319   -0.414134
C        1.669762   -1.180135   -0.247628
H        2.849189    0.219873   -1.407666
H        1.615036    0.989601   -0.456978
H        1.837351   -1.715399    0.689357
H        1.625911   -1.839567   -1.115883
C        3.364010    0.519563    0.704364
H        2.887390    0.420180    1.684915
H        4.247205   -0.127843    0.687482
H        3.696947    1.556412    0.590039

17
Ni-B-c_053, G=-540.159920 a.u.
C        2.644916    0.399882    0.296705
H        3.517238    0.991259    0.514265
C        2.403721   -0.900321    0.065254
H        3.245281   -1.600098    0.086259
O        1.209235   -1.386510   -0.186392
F        1.453692    1.214686    0.239600
Ni      -0.040642    0.033630   -0.156021
C       -2.200672   -0.106347   -0.425110
C       -1.544842    1.203126   -0.184472
H       -2.626330   -0.203452   -1.429754
H       -1.352708   -0.946852   -0.506359
H       -1.737499    1.678105    0.779801
H       -1.518360    1.908500   -1.016589
C       -3.138069   -0.644925    0.659686
H       -2.678830   -0.556615    1.649423
H       -4.066558   -0.064119    0.661125
H       -3.391676   -1.696946    0.492778

21
Ni-B-c_054, G=-555.422676 a.u.
C        2.006035   -1.530962    0.035570
H        2.686663   -2.387887    0.042021
C        2.462925   -0.311069    0.378618
H        3.432773   -0.011388    0.751924
O        0.753965   -1.753867   -0.305644
O        1.447894    0.702741    0.420680
C        1.860086    1.961248   -0.133833
H        2.741625    2.314806    0.412893
H        2.103555    1.854841   -1.196650
H        1.035275    2.660122    0.005444
Ni      -0.198919   -0.132936   -0.135377
C       -2.358923    0.067131   -0.431484
C       -1.514531    1.249255   -0.089947
H       -2.790371    0.121582   -1.437198
H       -1.658305   -0.876126   -0.578612
H       -1.675168    1.681380    0.900597
H       -1.407809    2.007413   -0.869175
C       -3.384715   -0.391551    0.609949
H       -2.926504   -0.459683    1.601960
H       -4.204694    0.332744    0.662336
H       -3.807457   -1.370903    0.361502

25
Ni-B-c_055, G=-861.497369 a.u.
C       -1.460554    2.131023    0.137521
H       -1.879759    3.143356    0.220513
C       -2.297335    1.044377    0.230877
H       -3.367647    1.142765    0.384873
O       -0.174916    2.080667   -0.045954
C       -2.124305   -1.494275   -1.311015
H       -2.018644   -0.938960   -2.246795
H       -1.588487   -2.444889   -1.402152
H       -3.187195   -1.699553   -1.138983
C       -1.730406   -1.565087    1.540966
H       -1.370768   -1.056006    2.439156
H       -2.801617   -1.768035    1.654026
H       -1.197331   -2.515890    1.436703
P       -1.419737   -0.489738    0.070731
Ni       0.559989    0.321837   -0.186375
C        2.758213   -0.170365   -0.449811
C        1.658688   -1.208869   -0.361958
H        3.247913   -0.171556   -1.430575
H        2.297429    0.885221   -0.432449
H        1.713193   -1.855285    0.519017
H        1.498408   -1.794028   -1.271306
C        3.785006   -0.181127    0.688905
H        3.284470   -0.151472    1.663036
H        4.385048   -1.096757    0.645928
H        4.464838    0.676340    0.631265

21
Ni-B-c_056, G=-878.431401 a.u.
C        2.462603    0.710595   -0.383649
H        3.492626    0.722211   -0.718322
C        1.789010    1.788867    0.113822
H        2.336299    2.730246    0.253858
O        0.530000    1.810945    0.438015
S        1.482396   -0.738179   -0.663890
C        1.967474   -1.880429    0.704083
H        1.889652   -1.372138    1.666265
H        1.299007   -2.744924    0.672316
H        2.996405   -2.206918    0.533174
Ni      -0.373730    0.171509    0.111168
C       -2.542613   -0.162445    0.461185
C       -1.634463   -1.238416   -0.060362
H       -2.934716   -0.388964    1.459104
H       -1.910390    0.790146    0.699040
H       -1.820470   -1.556687   -1.088748
H       -1.461631   -2.085171    0.608437
C       -3.643656    0.330114   -0.484698
H       -3.229807    0.575394   -1.468450
H       -4.396227   -0.454256   -0.619412
H       -4.144771    1.222400   -0.094117

21
Ni-B-c_057, G=-940.171836 a.u.
C        2.553245   -0.857870    0.190628
H        3.485080   -1.394766    0.297724
C        2.422482    0.461387    0.268843
H        3.268554    1.116541    0.445874
O        1.195952    1.085396    0.152241
C        1.250484    2.543210    0.050578
H        1.690359    2.818614   -0.910324
H        0.225623    2.895493    0.122776
H        1.841293    2.929539    0.883723
Cl       1.148861   -1.874742   -0.095460
Ni      -0.365967   -0.049665   -0.162032
C       -2.542357   -0.120320   -0.401788
C       -1.817241    1.160358   -0.261406
H       -2.961379   -0.266121   -1.402873
H       -1.720807   -0.994177   -0.430726
H       -1.946279    1.707356    0.674913
H       -1.730643    1.794398   -1.145433
C       -3.495302   -0.540079    0.721299
H       -3.034494   -0.412229    1.705493
H       -4.391464    0.086475    0.677522
H       -3.804887   -1.583171    0.614209

21
Ni-B-c_058, G=-579.801359 a.u.
C        2.281178   -1.428495    0.107429
H        2.981243   -2.248657    0.155195
C        2.487117   -0.133405    0.297108
H        3.454201    0.293434    0.534092
O        1.411220    0.738351    0.239662
C        1.741944    2.144941    0.030323
H        2.112226    2.284275   -0.987769
H        0.821360    2.700486    0.191482
H        2.492166    2.437534    0.768193
F        0.985480   -1.827101   -0.180715
Ni      -0.269592   -0.149457   -0.167500
C       -2.439333   -0.010695   -0.414464
C       -1.591422    1.187583   -0.196951
H       -2.874309   -0.046114   -1.418789
H       -1.710599   -0.950250   -0.506927
H       -1.675052    1.690672    0.768780
H       -1.445358    1.864163   -1.041034
C       -3.430350   -0.400038    0.686249
H       -2.957318   -0.387574    1.672927
H       -4.254734    0.319629    0.691665
H       -3.849129   -1.395040    0.513176

29
Ni-B-c_059, G=-901.146381 a.u.
C       -1.651447    1.903994    0.240667
H       -2.092763    2.890065    0.358238
C       -2.334557    0.755390    0.269861
H       -3.409092    0.777348    0.428782
O       -0.281263    1.910965    0.068873
C       -2.156800   -1.666952   -1.376936
H       -2.048768   -1.066710   -2.284170
H       -1.644115   -2.622425   -1.525450
H       -3.219433   -1.859255   -1.195849
C        0.333150    3.215275   -0.111521
H        0.016806    3.643842   -1.065926
H        0.055373    3.866962    0.720647
H        1.409222    3.049919   -0.108738
C       -1.764230   -1.840847    1.510217
H       -1.246149   -2.798978    1.403628
H       -1.409308   -1.349877    2.420185
H       -2.839676   -2.027519    1.597047
P       -1.403792   -0.784723    0.049353
Ni       0.582453    0.059927   -0.170444
C        2.730075   -0.524368   -0.438622
C        1.590279   -1.507183   -0.395392
H        3.210995   -0.502089   -1.422146
H        2.299864    0.555314   -0.392293
H        1.574081   -2.175338    0.468392
H        1.366235   -2.028831   -1.327720
C        3.746380   -0.607679    0.706156
H        3.248322   -0.593595    1.681282
H        4.311043   -1.541769    0.627585
H        4.458560    0.222329    0.671073

21
Ni-B-c_060, G=-878.408709 a.u.
C        2.413436   -1.013758    0.214056
H        3.333466   -1.578759    0.342071
C        2.449552    0.306736    0.405593
H        3.302568    0.907731    0.699775
O        1.240544    1.039588    0.315817
C        1.409117    2.390459   -0.144939
H        1.728051    2.400775   -1.192529
H        0.447988    2.888351   -0.032621
H        2.160152    2.888090    0.478455
S        0.957028   -1.898519   -0.207662
Ni      -0.313794   -0.027634   -0.137373
C       -2.468286   -0.020074   -0.398635
C       -1.752634    1.255910   -0.181429
H       -2.900536   -0.112452   -1.400726
H       -1.663892   -0.916452   -0.476059
H       -1.916508    1.751789    0.777443
H       -1.701941    1.943650   -1.027277
C       -3.423741   -0.501414    0.697128
H       -2.956035   -0.419052    1.683260
H       -4.327731    0.117057    0.693202
H       -3.720817   -1.544544    0.546857

25
Ni-B-c_061, G=-918.067354 a.u.
C       -2.493751   -0.016586   -0.504475
H       -3.523868   -0.236645   -0.761998
C       -2.097722    1.235640   -0.278520
H       -2.756470    2.096620   -0.331035
O       -0.788386    1.529832    0.057518
C       -0.466076    2.950099    0.136972
H       -1.203347    3.443911    0.773845
H        0.520777    3.018314    0.585601
H       -0.465181    3.376522   -0.868831
S       -1.316471   -1.349144   -0.515627
C       -1.830210   -2.336458    0.952646
H       -2.837217   -2.721616    0.780429
H       -1.132265   -3.174115    1.023420
H       -1.796821   -1.733595    1.860816
Ni       0.459225    0.019095    0.096814
C        2.553291   -0.553048    0.379830
C        2.126794    0.850660    0.509829
H        2.852268   -1.004249    1.331585
H        1.558641   -1.217238    0.182617
H        2.438682    1.542388   -0.275009
H        2.106646    1.283985    1.511068
C        3.474566   -0.930821   -0.783424
H        3.130210   -0.490003   -1.723895
H        4.480574   -0.553121   -0.575934
H        3.538349   -2.015089   -0.910734

21
Ni-B-c_062, G=-1144.330195 a.u.
C        2.273219   -1.497060    0.152272
H        3.091267   -2.211662    0.247484
C        2.595680   -0.101075    0.204975
H        3.630246    0.207903    0.335394
S        0.745888   -2.132228   -0.043840
P        1.300002    0.972225    0.056024
C        1.830119    2.717719    0.133568
H        2.911625    2.790352    0.273688
H        1.544635    3.226141   -0.794413
H        1.317274    3.217689    0.963002
Ni      -0.512385   -0.136724   -0.183928
C       -2.713063    0.068942   -0.394185
C       -1.808573    1.252412   -0.336679
H       -3.200206   -0.026592   -1.370463
H       -2.066312   -0.917619   -0.416618
H       -1.865759    1.875389    0.557373
H       -1.666956    1.821384   -1.256667
C       -3.678155   -0.126926    0.781562
H       -3.156195   -0.061808    1.741594
H       -4.444737    0.653302    0.755438
H       -4.177693   -1.098013    0.726170

25
Ni-B-c_063, G=-1246.240646 a.u.
C       -2.167462    1.722505    0.188356
H       -2.851402    2.558350    0.280787
C       -2.480122    0.430879    0.226615
H       -3.528619    0.168435    0.364824
P       -1.218447   -0.878859    0.056893
C       -1.798427   -1.920984   -1.342312
H       -1.121173   -2.772494   -1.460621
H       -2.809734   -2.296501   -1.155738
H       -1.793366   -1.339532   -2.268202
C       -1.415975   -1.926371    1.555014
H       -0.731756   -2.778082    1.490595
H       -1.170880   -1.348445    2.450167
H       -2.441232   -2.301759    1.635792
Cl      -0.499534    2.290831   -0.031025
Ni       0.645114    0.215365   -0.190915
C        2.830001   -0.134690   -0.436622
C        1.821362   -1.243996   -0.360420
H        3.308384   -0.089161   -1.420601
H        2.275429    0.891820   -0.437887
H        1.868071   -1.875176    0.529175
H        1.648967   -1.813218   -1.275362
C        3.837986   -0.045027    0.715405
H        3.334067   -0.057383    1.687353
H        4.518733   -0.900678    0.673370
H        4.435929    0.868466    0.649761

25
Ni-B-c_064, G=-1184.477357 a.u.
C       -2.020889    1.800638    0.189007
H       -2.715917    2.634787    0.293683
C       -2.496478    0.532490    0.244554
H       -3.554146    0.319917    0.391182
P       -1.281390   -0.774917    0.061520
C       -1.838559   -1.847344   -1.335282
H       -1.162483   -2.701020   -1.446500
H       -2.856025   -2.216181   -1.163426
H       -1.823497   -1.265265   -2.260810
C       -1.450792   -1.885614    1.527487
H       -0.773436   -2.740169    1.432041
H       -1.187285   -1.328558    2.430777
H       -2.478836   -2.252687    1.623441
S       -0.351660    2.273569   -0.041392
Ni       0.608526    0.217921   -0.187350
C        2.780071   -0.189165   -0.438276
C        1.762825   -1.292709   -0.346859
H        3.263770   -0.149267   -1.420536
H        2.244887    0.849841   -0.428547
H        1.836297   -1.920582    0.544711
H        1.620402   -1.883973   -1.253910
C        3.800269   -0.106217    0.703064
H        3.296480   -0.118902    1.675430
H        4.479977   -0.964278    0.661490
H        4.399809    0.808729    0.644074

29
Ni-B-c_065, G=-1224.133652 a.u.
C       -2.103385    1.549459    0.021298
H       -2.798196    2.383931    0.090962
C       -2.471092    0.281357    0.237272
H       -3.507939    0.054393    0.484549
P       -1.240745   -1.063191    0.122852
C       -1.870390   -2.206824   -1.173843
H       -1.212113   -3.078688   -1.237512
H       -2.884263   -2.544997   -0.936159
H       -1.876932   -1.702674   -2.143981
C       -1.410398   -1.998135    1.697647
H       -0.750953   -2.871072    1.673212
H       -1.121078   -1.365986    2.541541
H       -2.441731   -2.337891    1.838897
S       -0.461261    1.984755   -0.544779
C        0.050948    3.224567    0.712194
H        1.036106    3.585180    0.407913
H       -0.655027    4.057894    0.695475
H        0.100256    2.778868    1.706519
Ni       0.628772   -0.034308   -0.277793
C        2.794699   -0.494893   -0.451565
C        1.762335   -1.555039   -0.221858
H        3.270776   -0.591422   -1.432787
H        2.263962    0.543230   -0.592445
H        1.795829   -2.052588    0.749041
H        1.582477   -2.247355   -1.045698
C        3.809768   -0.267467    0.674899
H        3.309824   -0.143996    1.641349
H        4.476921   -1.131810    0.746750
H        4.422915    0.619244    0.487987

17
Ni-B-c_066, G=-1223.530194 a.u.
C        2.557928    0.691737    0.247093
H        3.466160    1.273055    0.403797
C        2.707313   -0.634574    0.173523
H        3.618751   -1.209654    0.249511
S        1.083745    1.626115    0.123765
Cl       1.279786   -1.671384   -0.081896
Ni      -0.359156    0.021609   -0.169951
C       -2.563988   -0.227969   -0.407003
C       -1.887205    1.107960   -0.284931
H       -3.029165   -0.370184   -1.388873
H       -1.752846   -1.062282   -0.434706
H       -2.087324    1.666440    0.630824
H       -1.882364    1.738840   -1.174245
C       -3.503826   -0.621353    0.737829
H       -3.010311   -0.493605    1.706898
H       -4.393775    0.016758    0.724274
H       -3.830370   -1.663538    0.654076

21
Ni-B-c_067, G=-1201.415076 a.u.
C        2.576219    0.006986   -0.561359
C        2.278353   -1.280972   -0.297113
S        1.299628    1.243294   -0.529262
S        0.722258   -1.929213    0.169602
C        1.714108    2.183728    0.999319
H        2.686906    2.664737    0.872620
H        0.947331    2.951726    1.133170
H        1.731616    1.513552    1.860312
H        3.560356    0.335475   -0.880387
H        3.074372   -2.021682   -0.381450
Ni      -0.474101   -0.105240    0.088396
C       -2.608598    0.474663    0.351544
C       -2.119912   -0.929662    0.533804
H       -2.976199    0.916271    1.284833
H       -1.693306    1.173364    0.135200
H       -2.451326   -1.655604   -0.210190
H       -2.132681   -1.326481    1.549252
C       -3.569149    0.719731   -0.817250
H       -3.170569    0.290808   -1.742524
H       -4.534040    0.243878   -0.611954
H       -3.743942    1.788530   -0.983087

21
Ni-B-c_068, G=-1263.166272 a.u.
C       -2.552075   -0.024716   -0.419143
H       -3.540540    0.364246   -0.651076
C       -2.406879   -1.311079   -0.117541
H       -3.212093   -2.034935   -0.074336
S       -1.195343    1.119809   -0.602493
C       -1.616071    2.377096    0.675935
H       -0.831282    3.134965    0.631859
H       -2.572061    2.832225    0.408252
H       -1.660946    1.926100    1.667339
Cl      -0.843756   -2.030158    0.262909
Ni       0.514171   -0.092289    0.114124
C        2.691068    0.054729    0.441833
C        1.857492    1.239893    0.101413
H        3.100706    0.112808    1.455880
H        1.975229   -0.874463    0.587849
H        1.996924    1.677637   -0.888354
H        1.690305    1.977312    0.888277
C        3.720923   -0.403598   -0.596576
H        3.275328   -0.483332   -1.593033
H        4.534361    0.326771   -0.643269
H        4.149874   -1.373450   -0.329954

23
Ni-B-c_069, G=-1078.517731 a.u.
C        1.604890   -0.797295   -0.064184
C        1.737007    0.577005    0.069198
C        2.995557    1.151365    0.207120
C        4.110688    0.308813    0.206823
C        3.963245   -1.074075    0.071405
C        2.695210   -1.646198   -0.066987
H        3.101513    2.225901    0.311542
H        5.099269    0.742745    0.313470
H        4.837000   -1.717050    0.072568
H        2.549776   -2.715802   -0.174091
F        0.330469   -1.329532   -0.199944
Cl       0.273771    1.589663    0.060944
Ni      -1.294347   -0.019040   -0.195327
C       -3.448606   -0.406656   -0.325286
C       -2.902404    0.967194   -0.217915
H       -3.905478   -0.605064   -1.300631
H       -2.523703   -1.153771   -0.409966
H       -3.052442    1.499393    0.723394
H       -2.937680    1.604928   -1.102629
C       -4.270910   -0.944950    0.849314
H       -3.772519   -0.759253    1.805607
H       -5.241342   -0.439392    0.864575
H       -4.449061   -2.019206    0.751829

25
Ni-B-c_070, G=-1055.198819 a.u.
C       -3.941550    1.002298    0.120420
C       -4.442992   -0.322868    0.181188
C       -3.723482   -1.497231    0.165512
C       -2.643828    1.459997    0.032137
C       -2.318995   -1.646237    0.085128
C       -1.397743    0.756375   -0.026288
C       -1.363284   -0.670739    0.005285
H       -4.698312    1.782339    0.147380
H       -5.523557   -0.416219    0.247877
H       -4.285684   -2.424785    0.220537
H       -2.526903    2.540019   -0.000196
H       -1.931764   -2.662142    0.085700
F       -0.078965   -1.205892   -0.059049
S        0.037411    1.679295   -0.134595
Ni       1.539835   -0.025734   -0.192859
C        3.719954   -0.079695   -0.277997
C        2.947165   -1.323644   -0.254656
H        4.204250    0.119423   -1.239456
H        2.913419    0.846383   -0.316831
H        2.960102   -1.918392    0.660487
H        2.869198   -1.904381   -1.174767
C        4.591280    0.270910    0.929952
H        4.061141    0.086881    1.869202
H        5.487942   -0.356650    0.912911
H        4.907734    1.317395    0.908079

23
Ni-B-c_071, G=-1016.773788 a.u.
C        1.610956   -0.770967   -0.062317
C        1.654417    0.614785    0.066577
C        2.942961    1.164466    0.212034
C        4.076294    0.352740    0.222171
C        3.968587   -1.035396    0.088109
C        2.705392   -1.614115   -0.058056
H        3.038250    2.241236    0.316773
H        5.055441    0.809671    0.336132
H        4.853422   -1.664054    0.096551
H        2.567120   -2.685084   -0.165659
F        0.346233   -1.359334   -0.210243
S        0.188629    1.612271    0.048364
Ni      -1.225211   -0.011153   -0.198817
C       -3.424287   -0.439540   -0.328171
C       -2.830570    0.942673   -0.217444
H       -3.938070   -0.593974   -1.283730
H       -2.565507   -1.209868   -0.416295
H       -3.029071    1.473310    0.715624
H       -2.925870    1.585322   -1.093747
C       -4.272428   -0.906839    0.859535
H       -3.731674   -0.767724    1.801585
H       -5.196452   -0.321122    0.910505
H       -4.543783   -1.964583    0.772870

27
Ni-B-c_072, G=-1056.419358 a.u.
C        1.597101   -0.935797    0.139426
C        1.703032    0.418119   -0.162591
C        2.984525    0.951004   -0.351218
C        4.103624    0.129659   -0.207773
C        3.953642   -1.224146    0.106736
C        2.682036   -1.778516    0.281934
H        3.099062    1.998480   -0.613350
H        5.094793    0.546649   -0.352303
H        4.827412   -1.859421    0.209382
H        2.534851   -2.827118    0.516758
F        0.322590   -1.471913    0.297842
S        0.226043    1.426369   -0.353416
C        0.137406    2.284699    1.277698
H        0.997763    2.951628    1.360238
H       -0.782008    2.874558    1.269921
H        0.124900    1.568032    2.099452
Ni      -1.263561   -0.206411   -0.205847
C       -3.407317   -0.694884   -0.432029
C       -2.855113    0.673740   -0.666332
H       -3.769008   -1.158333   -1.355840
H       -2.513815   -1.416822   -0.188343
H       -3.134638    1.446872    0.052835
H       -2.818970    1.034713   -1.695146
C       -4.381743   -0.865020    0.738889
H       -3.982423   -0.424429    1.658010
H       -5.324158   -0.362642    0.500627
H       -4.597228   -1.920504    0.927114

29
Ni-B-c_073, G=-1112.000849 a.u.
C        4.477645    0.108495    0.036104
C        3.988059   -1.154887   -0.138386
C        2.626489   -1.573574   -0.085029
C        3.719464    1.282007    0.319605
C        1.480343   -0.837810    0.015764
C        2.367329    1.485460    0.337102
C        1.245882    0.600813    0.061149
H        5.555931    0.235416   -0.003126
H        4.704906   -1.953330   -0.307485
H        2.481683   -2.648332   -0.154064
H        4.313208    2.162421    0.554318
H        2.073881    2.492756    0.605236
N        0.020081    1.077648   -0.089908
C       -0.165984    2.536040   -0.119228
H        0.555022    3.017887   -0.788652
H       -1.163372    2.761632   -0.484047
H       -0.065639    2.970277    0.884174
Cl       0.002400   -1.829941    0.037507
Ni      -1.497090   -0.072171   -0.189161
C       -3.685544   -0.234931   -0.321317
C       -2.982055    1.075236   -0.350657
H       -4.155749   -0.482188   -1.278762
H       -2.865726   -1.087522   -0.289452
H       -3.109878    1.722067    0.519192
H       -2.971278    1.612719   -1.300134
C       -4.593102   -0.527002    0.878245
H       -4.088058   -0.301458    1.822764
H       -5.488558    0.098475    0.812205
H       -4.910377   -1.573662    0.895950

29
Ni-B-c_074, G=-751.643694 a.u.
C        4.384791   -0.255197    0.163068
C        3.785655   -1.479492    0.051657
C        2.390824   -1.751562   -0.053020
C        3.748380    1.022213    0.199461
C        1.352605   -0.879242   -0.065447
C        2.425801    1.373840    0.137530
C        1.233088    0.562742    0.014497
H        5.468811   -0.241534    0.232228
H        4.428886   -2.354380    0.039484
H        2.100464   -2.795925   -0.135159
H        4.432622    1.862293    0.292655
H        2.238201    2.439186    0.189452
N        0.013167    1.074909   -0.030926
C       -0.162098    2.529095    0.042672
H        0.341739    3.033138   -0.791383
H       -1.221751    2.763718   -0.011650
H        0.228090    2.929866    0.986459
F        0.114880   -1.494130   -0.181896
Ni      -1.440928   -0.123630   -0.193492
C       -3.612418   -0.465183   -0.306018
C       -3.005663    0.897573   -0.220237
H       -4.085306   -0.652455   -1.275553
H       -2.736526   -1.247223   -0.359235
H       -3.164795    1.445940    0.710731
H       -3.064563    1.526580   -1.110202
C       -4.479311   -0.925483    0.870742
H       -3.972259   -0.759275    1.826491
H       -5.412657   -0.354267    0.875751
H       -4.730987   -1.987051    0.791820

37
Ni-B-c_075, G=-786.319884 a.u.
C        3.717387   -1.122406   -0.661202
C        2.366966   -1.476270   -0.344718
C        1.304303   -0.703973    0.029147
C        4.349573    0.068231   -0.449108
C        1.270697    0.757026    0.160582
C        3.780104    1.241978    0.132792
C        2.474378    1.532422    0.404560
H        4.316524   -1.933568   -1.066473
H        2.170372   -2.538330   -0.443988
H        5.405008    0.124121   -0.701074
H        4.490408    2.030501    0.371279
C       -0.046749    2.777884    0.237832
H        0.624715    3.294500   -0.458283
H       -1.069479    3.065314    0.008794
H        0.180445    3.114818    1.258054
H        2.297684    2.511832    0.835490
C       -0.252184   -2.603397   -0.396383
H       -0.101958   -2.469736   -1.469593
H        0.388872   -3.415374   -0.031630
H       -1.288776   -2.891802   -0.211342
C       -0.137507   -1.530510    1.788031
H        0.017565   -0.586163    2.312088
H       -1.145139   -1.894856    2.001164
H        0.595875   -2.267091    2.139036
N        0.080218    1.323627    0.120128
N        0.002379   -1.320226    0.308958
Ni      -1.354650    0.136989   -0.168898
C       -3.486955   -0.058321   -0.709632
C       -2.807972    1.263208   -0.603133
H       -3.746770   -0.323310   -1.739669
H       -2.680257   -0.896303   -0.483537
H       -3.126487    1.900624    0.224764
H       -2.648772    1.813749   -1.531599
C       -4.626188   -0.353369    0.272015
H       -4.338170   -0.106772    1.299189
H       -5.495113    0.257794    0.009331
H       -4.929645   -1.404460    0.238850

27
Ni-B-c_076, G=-688.355370 a.u.
C        3.834585   -1.072957    0.102417
C        2.655123   -1.735873   -0.025794
C        1.432637   -0.975707   -0.062854
C        1.498973    0.531772    0.042347
C        2.797155    1.161983    0.176766
C        3.904458    0.378466    0.203867
H        4.766754   -1.629571    0.131794
H        2.589071   -2.815625   -0.102502
H        2.885335    2.238345    0.254830
H        4.884098    0.835169    0.304271
O        0.301734   -1.494507   -0.178961
N        0.321885    1.095473   -0.003624
C        0.131291    2.538889    0.077622
H       -0.397810    2.865316   -0.822908
H       -0.514309    2.751249    0.935364
H        1.061477    3.099141    0.175531
Ni      -1.123526   -0.130243   -0.192025
C       -3.300106   -0.433684   -0.331691
C       -2.688986    0.921443   -0.232523
H       -3.758611   -0.618453   -1.308633
H       -2.426118   -1.228929   -0.380016
H       -2.859294    1.468178    0.697342
H       -2.735376    1.554664   -1.120218
C       -4.178694   -0.904339    0.832962
H       -3.684676   -0.740811    1.795978
H       -5.114543   -0.337324    0.828448
H       -4.422952   -1.966751    0.745768

29
Ni-B-c_077, G=-727.273645 a.u.
C        3.656479   -1.547347    0.036256
C        2.287730   -1.790216   -0.066268
C        1.186615   -0.910959   -0.079889
C        4.337451   -0.339928    0.157095
C        1.240538    0.568755    0.017499
C        3.764050    0.935924    0.202684
C        2.434266    1.330738    0.143158
H        4.278927   -2.440724    0.018365
H        1.981827   -2.830034   -0.152641
H        5.421252   -0.389881    0.222875
H        4.471096    1.758631    0.300939
O        0.007110   -1.415519   -0.187039
N        0.025554    1.127049   -0.025556
H        2.285636    2.403448    0.203013
C       -0.119279    2.571102    0.053979
H        0.281096    2.969934    0.998359
H        0.400826    3.078963   -0.772244
H       -1.175953    2.826592   -0.001799
Ni      -1.371344   -0.103751   -0.190005
C       -3.543896   -0.502732   -0.313133
C       -2.982285    0.885998   -0.217135
H       -4.021443   -0.702197   -1.278977
H       -2.658891   -1.265568   -0.356408
H       -3.207300    1.419302    0.710523
H       -3.112901    1.517102   -1.099179
C       -4.409346   -0.985621    0.856078
H       -3.907842   -0.800835    1.811949
H       -5.360379   -0.442183    0.861710
H       -4.628021   -2.057008    0.786945

33
Ni-B-c_078, G=-766.909479 a.u.
C       -3.817082    1.248156    0.132225
C       -2.433265    1.562077    0.026397
C       -1.331117    0.750530   -0.030800
C       -4.410961    0.017836    0.199826
C       -1.240079   -0.713047    0.002755
C       -3.751337   -1.239940    0.178259
C       -2.417462   -1.543891    0.094956
H       -4.473233    2.113800    0.160283
H       -2.238137    2.626924   -0.013278
H       -5.494079   -0.008710    0.276395
H       -4.409140   -2.103948    0.238226
O       -0.072259    1.311298   -0.135485
N       -0.024786   -1.239339   -0.059116
H       -2.206108   -2.605290    0.100138
C        0.141756   -2.695343   -0.035378
H        1.199439   -2.935100   -0.095408
H       -0.253187   -3.127398    0.892697
H       -0.362840   -3.168545   -0.887081
C        0.099219    2.746698   -0.208677
H       -0.270481    3.216567    0.706206
H        1.171407    2.907445   -0.301058
H       -0.413391    3.141159   -1.089577
Ni       1.424134   -0.043872   -0.175622
C        3.615344    0.224734   -0.267851
C        2.962202   -1.116559   -0.225313
H        4.094578    0.431693   -1.230233
H        2.758888    1.035031   -0.291802
H        3.107890   -1.696527    0.688504
H        3.016392   -1.720640   -1.132565
C        4.494959    0.620867    0.922351
H        3.983515    0.435482    1.872293
H        5.410934    0.022246    0.907603
H        4.780323    1.676512    0.881263

37
Ni-B-c_079, G=-1072.949602 a.u.
C       -3.893622    0.701255   -0.795737
C       -2.594469    1.214619   -0.478375
C       -1.464844    0.579095   -0.039187
C       -4.405776   -0.517959   -0.458050
C       -1.282377   -0.859908    0.175839
C       -3.741465   -1.542378    0.287812
C       -2.416889   -1.685360    0.578813
H       -4.558634    1.398934   -1.298430
H       -2.503890    2.285355   -0.645867
H       -5.444055   -0.712449   -0.713754
H       -4.388650   -2.333570    0.660510
C        0.099713   -2.813335    0.306914
H       -0.674743   -3.377552   -0.224408
H        1.068420   -3.121843   -0.074263
H        0.055251   -3.075382    1.372774
H       -2.160998   -2.555270    1.174548
C        0.009032    3.062438   -0.757819
H       -0.094692    2.829322   -1.821406
H       -0.815302    3.709827   -0.441956
H        0.945162    3.612899   -0.618497
C        0.003751    2.084640    1.980499
H       -0.035022    1.221277    2.650704
H        0.899383    2.666196    2.221560
H       -0.882031    2.707080    2.141957
N       -0.061650   -1.365672    0.110925
P        0.108553    1.510408    0.226725
Ni       1.464475   -0.236614   -0.196631
C        3.595766   -0.219821   -0.707031
C        2.860325   -1.493665   -0.595968
H        3.881369    0.026746   -1.734718
H        2.818791    0.684013   -0.512564
H        3.107516   -2.129627    0.255448
H        2.655346   -2.041313   -1.516110
C        4.715924    0.055193    0.301602
H        4.393867   -0.174394    1.322391
H        5.576227   -0.579013    0.066535
H        5.044208    1.098659    0.268005

27
Ni-B-c_080, G=-1011.320288 a.u.
C        1.579389   -0.886575   -0.064842
C        1.475040    0.603437    0.004070
C        2.687972    1.359047    0.266575
C        3.864962    0.711016    0.462061
C        3.953600   -0.729147    0.400602
C        2.851763   -1.497636    0.156117
H        2.646303    2.436928    0.350432
H        4.763232    1.279407    0.682103
H        4.919176   -1.200589    0.556538
H        2.917462   -2.579478    0.111479
N        0.283593    1.126611   -0.174169
C        0.095320    2.575432   -0.252150
H        1.001459    3.111353   -0.537280
H       -0.679864    2.779723   -0.991725
H       -0.259983    2.945480    0.717176
S        0.233241   -1.803790   -0.455929
Ni      -1.220204   -0.034132   -0.300309
C       -3.400369   -0.197762   -0.075074
C       -2.715407    1.111258    0.021336
H       -4.037861   -0.278450   -0.961871
H       -2.588347   -1.022988   -0.374905
H       -2.673198    1.583504    1.003785
H       -2.861012    1.812234   -0.801371
C       -4.058940   -0.759226    1.189197
H       -3.387222   -0.694177    2.050933
H       -4.958462   -0.177685    1.412783
H       -4.352948   -1.804258    1.057276

29
Ni-B-c_081, G=-1050.239713 a.u.
C        4.471584    0.036159    0.191884
C        3.932076   -1.226529    0.034428
C        2.583197   -1.607254   -0.050417
C        3.743247    1.232848    0.295804
C        1.391143   -0.878457   -0.043194
C        2.383111    1.463298    0.221964
C        1.261652    0.591201    0.012725
H        5.553961    0.114581    0.255385
H        4.640401   -2.051331   -0.018201
H        2.426853   -2.679437   -0.142631
H        4.341751    2.128021    0.458069
H        2.119855    2.505687    0.350146
N        0.029302    1.092388   -0.114433
C       -0.144660    2.543672   -0.131519
H        0.499376    3.020283   -0.883656
H       -1.177162    2.775735   -0.376172
H        0.081594    2.995554    0.846018
S       -0.072980   -1.802018   -0.138340
Ni      -1.466232   -0.055647   -0.197252
C       -3.649807   -0.242797   -0.246628
C       -2.997218    1.094808   -0.230196
H       -4.164025   -0.458408   -1.189670
H       -2.813139   -1.082356   -0.287801
H       -3.133440    1.684367    0.679090
H       -3.084063    1.688525   -1.142083
C       -4.496555   -0.629822    0.970440
H       -3.954219   -0.427831    1.899876
H       -5.420214   -0.041175    0.980119
H       -4.767084   -1.691281    0.957286

33
Ni-B-c_082, G=-1089.889930 a.u.
C       -4.314036    0.295051   -0.796284
C       -3.752114   -0.910251   -1.103147
C       -2.464384   -1.393259   -0.709308
C       -3.726866    1.336042   -0.010597
C       -1.400943   -0.738984   -0.147978
C       -2.436960    1.500361    0.402861
C       -1.253148    0.687344    0.150704
H       -5.333985    0.469234   -1.128568
H       -4.359013   -1.617886   -1.661468
H       -2.301006   -2.448804   -0.913910
H       -4.411385    2.127899    0.285507
H       -2.254533    2.388651    0.997628
N       -0.039085    1.191037    0.276130
C        0.102872    2.627446    0.551141
H       -0.150876    2.857224    1.594687
H        1.134062    2.924270    0.385202
H       -0.537724    3.226257   -0.105938
S        0.067348   -1.752335    0.146805
C       -0.106891   -2.116827    1.946067
H        0.784801   -2.678273    2.235092
H       -0.170445   -1.195047    2.526519
H       -0.993018   -2.735575    2.098536
Ni       1.485625    0.053188    0.103791
C        3.664702   -0.023406   -0.176888
C        2.945996    1.261857   -0.000199
H        4.318459   -0.265371    0.667592
H        2.874003   -0.907347   -0.059217
H        2.884734    1.915489   -0.872194
H        3.104763    1.795104    0.938145
C        4.326547   -0.291269   -1.532541
H        3.642487   -0.069202   -2.357708
H        5.206195    0.351296   -1.637204
H        4.652373   -1.331711   -1.623647

27
Ni-B-c_083, G=-1073.543112 a.u.
C        1.702889   -0.813057   -0.019196
C        1.474424    0.585646    0.017631
C        2.668565    1.350185    0.177830
C        3.920076    0.752261    0.276149
C        4.078907   -0.635652    0.226891
C        2.939024   -1.428193    0.076765
H        2.597710    2.429945    0.225420
H        4.792854    1.389786    0.396162
H        5.058856   -1.095028    0.304714
H        3.008131   -2.510950    0.035404
N        0.222810    1.117433   -0.098999
C        0.124750    2.566211   -0.060599
H        0.722365    3.038795   -0.856897
H       -0.910653    2.872096   -0.202523
H        0.468948    2.985046    0.899954
Cl       0.254318   -1.850912   -0.208309
Ni      -1.233150   -0.038570   -0.208009
C       -3.437056   -0.224243   -0.251526
C       -2.728123    1.094053   -0.181205
H       -3.971715   -0.365005   -1.197429
H       -2.636628   -1.071685   -0.337740
H       -2.836083    1.648645    0.753066
H       -2.793411    1.730769   -1.064867
C       -4.294954   -0.615504    0.956430
H       -3.733607   -0.491728    1.888311
H       -5.179669    0.028100    1.004831
H       -4.632979   -1.655566    0.895077

35
Ni-B-c_084, G=-747.845658 a.u.
C       -2.795501   -1.157290    0.167617
C       -1.562035   -0.530639    0.049892
C       -1.430605    0.882627   -0.018689
C       -2.638843    1.630379    0.039799
C       -3.870489    0.993362    0.158127
C       -3.970327   -0.399640    0.223637
H       -2.855875   -2.242222    0.216610
H       -2.599451    2.713134   -0.008374
H       -4.773382    1.599056    0.200132
H       -4.935074   -0.888585    0.315793
C       -0.029912    2.827913   -0.208332
H        1.028990    3.088664   -0.300184
H       -0.551760    3.263887   -1.078384
H       -0.417961    3.342871    0.688149
C       -0.103205   -2.099793    1.222064
H        0.852204   -2.625252    1.170374
H       -0.106364   -1.430571    2.084229
H       -0.913626   -2.831098    1.335015
N       -0.174371    1.389521   -0.133019
N       -0.292327   -1.292578   -0.015147
C       -0.279589   -2.184313   -1.208222
H        0.676753   -2.708240   -1.259717
H       -1.093325   -2.918513   -1.151108
H       -0.412113   -1.576234   -2.104780
Ni       1.152893    0.030004   -0.172261
C        3.327940    0.346024   -0.313297
C        2.747455   -1.030014   -0.233890
H        3.789346    0.562095   -1.283518
H        2.449788    1.132999   -0.329321
H        2.989821   -1.581185    0.679312
H        2.873250   -1.646866   -1.127142
C        4.214416    0.803609    0.850353
H        3.727998    0.603418    1.810868
H        5.162600    0.255551    0.829614
H        4.438227    1.875042    0.798533

29
Ni-B-c_085, G=-727.273645 a.u.
C        3.656480   -1.547347    0.036256
C        2.287730   -1.790216   -0.066267
C        1.186616   -0.910959   -0.079889
C        4.337451   -0.339928    0.157094
C        1.240538    0.568755    0.017499
C        3.764050    0.935924    0.202682
C        2.434266    1.330739    0.143156
H        4.278927   -2.440724    0.018365
H        1.981828   -2.830035   -0.152640
H        5.421252   -0.389880    0.222873
H        4.471096    1.758631    0.300936
O        0.007110   -1.415519   -0.187037
N        0.025554    1.127049   -0.025555
C       -0.119279    2.571102    0.053980
H        0.400824    3.078963   -0.772244
H       -1.175953    2.826591   -0.001795
H        0.281098    2.969934    0.998359
H        2.285636    2.403449    0.203011
Ni      -1.371344   -0.103751   -0.190005
C       -3.543896   -0.502732   -0.313135
C       -2.982284    0.885998   -0.217136
H       -4.021442   -0.702196   -1.278978
H       -2.658891   -1.265568   -0.356408
H       -3.207301    1.419303    0.710522
H       -3.112900    1.517102   -1.099180
C       -4.409347   -0.985620    0.856076
H       -3.907844   -0.800834    1.811947
H       -5.360380   -0.442183    0.861707
H       -4.628023   -2.057007    0.786943

31
Ni-B-c_086, G=-728.435005 a.u.
C        2.747180   -1.414744    0.071670
C        1.552880   -0.722839   -0.003890
C        1.460972    0.695374    0.028165
C        2.691310    1.384855    0.150506
C        3.902971    0.694113    0.227740
C        3.948937   -0.697062    0.189362
H        2.766883   -2.499168    0.042375
H        2.691951    2.468377    0.183266
H        4.825499    1.262572    0.319761
H        4.892775   -1.229639    0.249679
C        0.141558    2.711675   -0.028322
H       -0.898365    3.025927   -0.121947
H        0.535670    3.130308    0.913799
H        0.707859    3.177830   -0.852602
C        0.235709   -2.760509   -0.211114
H       -0.817739   -3.023595   -0.313469
H        0.792373   -3.110971   -1.087462
H        0.645374   -3.220614    0.695088
N        0.222684    1.267698   -0.062618
O        0.293540   -1.340083   -0.119408
Ni      -1.164257    0.050770   -0.180265
C       -3.365192   -0.247311   -0.286456
C       -2.711225    1.104871   -0.232807
H       -3.858533   -0.440973   -1.245587
H       -2.527661   -1.058561   -0.306976
H       -2.888198    1.678631    0.679920
H       -2.793618    1.716111   -1.133417
C       -4.258012   -0.630797    0.898477
H       -3.740431   -0.454012    1.847178
H       -5.166128   -0.018576    0.889757
H       -4.558147   -1.684174    0.861654

35
Ni-B-c_087, G=-1034.488019 a.u.
C        3.013614    0.918206    0.183385
C        1.721490    0.401614    0.060780
C        1.472302   -1.009478   -0.018729
C        2.624157   -1.848825    0.033573
C        3.899210   -1.310796    0.155722
C        4.119958    0.071751    0.232864
H        3.159387    1.996338    0.240788
H        2.509576   -2.925455   -0.021822
H        4.749565   -1.989107    0.192257
H        5.124366    0.472496    0.328279
C       -0.010874   -2.886858   -0.219823
H       -1.078348   -3.106978   -0.315140
H        0.494515   -3.337016   -1.091765
H        0.354254   -3.420617    0.674743
C        0.149888    2.475354    1.464196
H       -0.746307    3.103062    1.429696
H        0.110779    1.856291    2.364585
H        1.036193    3.117451    1.513724
N        0.187191   -1.450380   -0.136208
C        0.362066    2.568761   -1.420626
H       -0.533418    3.195745   -1.478950
H        1.242053    3.209658   -1.297407
H        0.460142    2.008509   -2.354404
P        0.208967    1.378093   -0.018594
Ni      -1.247633   -0.174695   -0.183255
C       -3.468985   -0.533603   -0.311122
C       -2.856340    0.844552   -0.243375
H       -3.969243   -0.719840   -1.268424
H       -2.627978   -1.329556   -0.345096
H       -3.101189    1.405478    0.663330
H       -2.994528    1.457910   -1.137411
C       -4.353274   -0.941781    0.873053
H       -3.831209   -0.776601    1.821851
H       -5.268719   -0.340073    0.882559
H       -4.640269   -1.998349    0.822714

29
Ni-B-c_088, G=-1050.239715 a.u.
C        3.743341    1.232859    0.295389
C        4.471652    0.036149    0.191532
C        3.932108   -1.226552    0.034297
C        2.383196    1.463315    0.221735
C        2.583216   -1.607266   -0.050356
C        1.261690    0.591206    0.012801
C        1.391170   -0.878456   -0.043080
H        4.341880    2.128051    0.457423
H        5.554038    0.114568    0.254883
H        4.640417   -2.051369   -0.018318
H        2.119983    2.505730    0.349787
H        2.426848   -2.679458   -0.142439
S       -0.072964   -1.802015   -0.138030
N        0.029311    1.092386   -0.114107
C       -0.144671    2.543673   -0.131022
H        0.499015    3.020341   -0.883425
H       -1.177286    2.775746   -0.375178
H        0.082038    2.995485    0.846440
Ni      -1.466223   -0.055666   -0.197057
C       -3.649793   -0.242830   -0.246984
C       -2.997225    1.094779   -0.230527
H       -4.163731   -0.458569   -1.190151
H       -2.813111   -1.082389   -0.287797
H       -3.133713    1.684448    0.678649
H       -3.083788    1.688384   -1.142512
C       -4.496899   -0.629704    0.969883
H       -3.954838   -0.427593    1.899455
H       -5.420564   -0.041061    0.979217
H       -4.767418   -1.691167    0.956786

31
Ni-B-c_089, G=-1051.426081 a.u.
C       -1.651531   -0.634408   -0.255326
C       -1.435207    0.748518    0.029470
C       -2.591203    1.577025   -0.073330
C       -3.831425    1.053310   -0.418187
C       -4.009624   -0.307970   -0.692339
C       -2.898064   -1.145413   -0.614923
H       -2.504430    2.640899    0.112154
H       -4.681061    1.729637   -0.485197
H       -4.981892   -0.701322   -0.971701
H       -2.990153   -2.205796   -0.838331
N       -0.195228    1.196818    0.383903
C       -0.066014    2.611773    0.683176
H       -0.775801    2.925424    1.465166
H        0.937846    2.821241    1.051016
H       -0.243957    3.254925   -0.196374
S       -0.234941   -1.717129   -0.159738
C       -0.390523   -2.395605    1.546996
H       -1.284581   -3.020640    1.600936
H        0.495165   -3.005754    1.745427
H       -0.454126   -1.579047    2.268151
Ni       1.246919    0.037875    0.130901
C        3.448586   -0.119436   -0.036883
C        2.753628    1.177114    0.230365
H        4.060845   -0.455021    0.807980
H        2.646423   -0.977449   -0.063961
H        2.793124    1.919506   -0.569154
H        2.901279    1.611639    1.220451
C        4.194090   -0.248766   -1.369525
H        3.557359    0.068196   -2.202036
H        5.082887    0.391163   -1.359813
H        4.516729   -1.278624   -1.558417

31
Ni-B-c_090, G=-1113.208068 a.u.
C        1.675551   -0.927670   -0.014305
C        1.562712    0.462010    0.045233
C        2.751807    1.195740    0.159160
C        3.988708    0.556500    0.208736
C        4.065337   -0.835690    0.145824
C        2.899076   -1.589604    0.033332
H        2.717781    2.278794    0.210377
H        4.892523    1.150490    0.296759
H        5.026413   -1.338026    0.183856
H        2.933704   -2.672498   -0.017004
N        0.252049    1.148369   -0.004975
C        0.223991    2.078551   -1.184886
H       -0.734955    2.595523   -1.204764
H        1.025627    2.820430   -1.115069
H        0.349086    1.500015   -2.101884
C        0.057246    1.932416    1.262276
H       -0.900039    2.450782    1.214359
H        0.063148    1.248446    2.112838
H        0.855470    2.670590    1.389090
Cl       0.211227   -1.922118   -0.156793
Ni      -1.264094   -0.122186   -0.183591
C       -3.449417   -0.347104   -0.322641
C       -2.795256    0.987024   -0.253273
H       -3.911064   -0.539149   -1.296907
H       -2.600883   -1.171768   -0.354628
H       -2.957838    1.560084    0.661436
H       -2.823251    1.597600   -1.156865
C       -4.341917   -0.763903    0.851623
H       -3.843794   -0.592955    1.811178
H       -5.260360   -0.169358    0.832692
H       -4.619175   -1.819988    0.788923

31
Ni-B-c_091, G=-752.847233 a.u.
C        1.521047   -1.023093   -0.065207
C        1.541991    0.360659    0.050135
C        2.794675    0.969554    0.192160
C        3.953804    0.193001    0.213369
C        3.882497   -1.197709    0.093668
C        2.644638   -1.827177   -0.049052
H        2.871449    2.047846    0.286370
H        4.917548    0.678948    0.324042
H        4.787421   -1.796019    0.110762
H        2.546578   -2.903027   -0.144995
N        0.274622    1.114653    0.018996
C        0.275297    2.071032   -1.137497
H       -0.674190    2.607064   -1.151951
H        1.092660    2.793256   -1.039470
H        0.396890    1.513815   -2.067900
C        0.097734    1.872820    1.301799
H       -0.850185    2.410510    1.265536
H        0.091246    1.172185    2.138462
H        0.911971    2.592053    1.439570
F        0.276431   -1.628564   -0.206904
Ni      -1.187343   -0.186467   -0.197075
C       -3.351559   -0.555649   -0.350036
C       -2.772643    0.816482   -0.230506
H       -3.805588   -0.734101   -1.330352
H       -2.461539   -1.323450   -0.407516
H       -2.970245    1.345822    0.704149
H       -2.841951    1.459688   -1.109580
C       -4.224273   -1.056968    0.805755
H       -3.734370   -0.900281    1.772044
H       -5.169040   -0.504893    0.808279
H       -4.452541   -2.121541    0.702282

33
Ni-B-c_092, G=-766.920359 a.u.
C        3.647132   -1.703774    0.007578
C        2.298028   -1.914832   -0.092609
C        1.192972   -0.986972   -0.088872
C        4.361148   -0.481539    0.147400
C        1.327574    0.456644    0.032399
C        3.842430    0.786884    0.214530
C        2.479557    1.189998    0.161552
H        4.263103   -2.599210   -0.024299
H        1.959165   -2.942676   -0.194106
H        5.442666   -0.569880    0.207443
H        4.554785    1.600238    0.322271
O        0.029002   -1.479849   -0.200237
N        0.025148    1.170484    0.006926
C       -0.041143    2.112042   -1.157725
H        0.112642    1.554761   -2.083624
H       -1.028779    2.572730   -1.173034
H        0.717754    2.898820   -1.075990
H        2.344746    2.266011    0.237344
C       -0.193821    1.920594    1.286088
H       -1.180470    2.382247    1.250713
H       -0.149355    1.225253    2.126356
H        0.561167    2.703702    1.421630
Ni      -1.391471   -0.197240   -0.192038
C       -3.537156   -0.651970   -0.334068
C       -3.032759    0.747321   -0.222045
H       -3.980960   -0.865510   -1.312046
H       -2.607122   -1.379973   -0.384042
H       -3.273194    1.266942    0.708820
H       -3.160869    1.381258   -1.101962
C       -4.380622   -1.198047    0.823194
H       -3.903522   -1.000958    1.788681
H       -5.358753   -0.707155    0.820001
H       -4.539894   -2.276561    0.731781

31
Ni-B-c_093, G=-728.460199 a.u.
C        3.787549   -1.292822    0.083056
C        2.528468   -1.863651   -0.062813
C        1.368151   -1.053945   -0.082503
C        1.553033    0.341572    0.051862
C        2.816701    0.911786    0.197666
C        3.947166    0.093871    0.214262
H        4.664292   -1.936463    0.095206
H        2.402499   -2.937639   -0.164918
H        2.928992    1.989121    0.298506
H        4.935002    0.530004    0.327559
O        0.155252   -1.548296   -0.218943
N        0.304895    1.140271    0.023623
C        0.125157    1.891519    1.296537
H        0.945107    2.606426    1.442559
H       -0.823648    2.431062    1.267108
H        0.118297    1.184646    2.128004
C        0.305592    2.086851   -1.125922
H        1.129273    2.806464   -1.033240
H        0.430284    1.521598   -2.051104
H       -0.643988    2.625369   -1.151411
Ni      -1.126237   -0.177997   -0.194754
C       -3.294537   -0.576399   -0.355151
C       -2.751426    0.817020   -0.218883
H       -3.758202   -0.757935   -1.331332
H       -2.403492   -1.333036   -0.408019
H       -3.012083    1.324197    0.714844
H       -2.895136    1.466158   -1.086517
C       -4.166817   -1.099076    0.791916
H       -3.678141   -0.933499    1.757968
H       -5.124501   -0.567494    0.800449
H       -4.370424   -2.170937    0.693458

35
Ni-B-c_094, G=-768.113728 a.u.
C       -2.695253    1.586501    0.048169
C       -1.515187    0.847611   -0.008884
C       -1.534753   -0.551132    0.048005
C       -2.761671   -1.206957    0.163769
C       -3.950050   -0.478622    0.221934
C       -3.913146    0.913448    0.164036
H       -2.681056    2.668549    0.004295
H       -2.798669   -2.290566    0.209073
H       -4.897176   -0.999924    0.311830
H       -4.832873    1.487817    0.208614
C       -0.244143   -2.190743   -1.214302
H        0.709747   -2.717339   -1.252856
H       -1.055487   -2.923726   -1.152174
H       -0.370300   -1.592572   -2.118368
C       -0.151431    2.863991   -0.201894
H        0.910835    3.084710   -0.291556
H       -0.685081    3.228557   -1.083454
H       -0.551866    3.316529    0.708975
N       -0.255591   -1.288254   -0.017019
C       -0.067986   -2.100580    1.229063
H       -0.875766   -2.832037    1.337772
H        0.884295   -2.628004    1.169153
H       -0.066860   -1.437197    2.095660
O       -0.254589    1.424943   -0.123676
Ni       1.187752    0.037202   -0.173573
C        3.368617    0.358115   -0.312980
C        2.758265   -1.002052   -0.247036
H        3.820766    0.571376   -1.287160
H        2.490147    1.146710   -0.327912
H        2.954560   -1.570688    0.664481
H        2.826169   -1.611252   -1.149998
C        4.258781    0.792859    0.856192
H        3.772946    0.601970    1.818441
H        5.192406    0.222733    0.827950
H        4.509811    1.856281    0.799395

39
Ni-B-c_095, G=-1074.172287 a.u.
C       -1.568685   -0.881318   -0.009104
C       -1.698851    0.516197   -0.067555
C       -2.975039    1.088637   -0.185409
C       -4.109314    0.283036   -0.244626
C       -3.973024   -1.106018   -0.185840
C       -2.710655   -1.686822   -0.068660
H       -3.083977    2.168941   -0.231338
H       -5.092796    0.733236   -0.335900
H       -4.851804   -1.741927   -0.231228
H       -2.628110   -2.768148   -0.024539
N       -0.225068   -1.488998    0.115674
P       -0.159780    1.496082    0.017106
C       -0.131687   -2.279584    1.381465
H       -0.852140   -3.105759    1.395765
H        0.875662   -2.694499    1.469430
H       -0.326987   -1.623567    2.232220
C        0.052886   -2.374754   -1.056387
H        1.060976   -2.786123   -0.960988
H       -0.659344   -3.206212   -1.112825
H       -0.012333   -1.788706   -1.975395
C       -0.343827    2.664228    1.426678
H        0.548931    3.293689    1.492355
H       -1.220592    3.306592    1.294754
H       -0.446510    2.106563    2.361430
C       -0.126352    2.572911   -1.474405
H       -1.009838    3.218310   -1.515000
H        0.769181    3.201174   -1.445460
H       -0.091381    1.957642   -2.377465
Ni       1.271185   -0.083269    0.176914
C        3.492708   -0.406502    0.312302
C        2.850516    0.953842    0.263401
H        3.979755   -0.595794    1.274721
H        2.659149   -1.219762    0.333761
H        3.063264    1.538651   -0.634355
H        2.933998    1.553500    1.171804
C        4.390247   -0.781822   -0.872858
H        3.877585   -0.615907   -1.826417
H        5.291136   -0.160604   -0.862288
H        4.701642   -1.830173   -0.826948

33
Ni-B-c_096, G=-1089.879242 a.u.
C        3.920951   -1.397589    0.077616
C        2.592735   -1.739642   -0.013963
C        1.390345   -0.952085   -0.044114
C        4.509868   -0.112752    0.173824
C        1.367889    0.488144    0.024756
C        3.850281    1.091660    0.196462
C        2.454421    1.332938    0.129547
H        4.615473   -2.233972    0.075906
H        2.396338   -2.806748   -0.077052
H        5.594454   -0.083000    0.236308
H        4.464186    1.984729    0.275629
N        0.028962    1.146727   -0.018463
C       -0.051775    2.061248   -1.207525
H        0.094938    1.477853   -2.118545
H       -1.040307    2.517247   -1.225552
H        0.701123    2.855489   -1.159043
H        2.213648    2.390817    0.169501
C       -0.196283    1.920617    1.249317
H       -1.183058    2.378699    1.204008
H       -0.152643    1.236510    2.099015
H        0.552665    2.709552    1.379273
S       -0.054513   -1.851633   -0.169875
Ni      -1.487946   -0.140007   -0.181273
C       -3.661685   -0.381471   -0.299608
C       -3.058189    0.968328   -0.235071
H       -4.119651   -0.600993   -1.269648
H       -2.779185   -1.191749   -0.336613
H       -3.238302    1.533459    0.681597
H       -3.123970    1.578036   -1.137471
C       -4.522481   -0.842096    0.881270
H       -4.026921   -0.638496    1.835826
H       -5.472682   -0.299235    0.866995
H       -4.740594   -1.912758    0.827690

31
Ni-B-c_097, G=-1051.436808 a.u.
C        1.598458   -0.974649   -0.025778
C        1.585503    0.428438    0.047218
C        2.775693    1.153488    0.170284
C        4.002777    0.496394    0.223742
C        4.032304   -0.900321    0.152809
C        2.850654   -1.621103    0.030212
H        2.754947    2.238473    0.225261
H        4.921293    1.067824    0.319340
H        4.981941   -1.427831    0.193299
H        2.872857   -2.705445   -0.025223
N        0.282058    1.140479   -0.009374
C        0.257162    2.049123   -1.193624
H       -0.703255    2.564742   -1.230497
H        1.063546    2.790500   -1.135679
H        0.386006    1.451623   -2.097923
C        0.086137    1.930310    1.242005
H       -0.872810    2.447580    1.193863
H        0.090543    1.247096    2.093247
H        0.888109    2.667562    1.370103
S        0.110591   -1.906804   -0.182565
Ni      -1.233119   -0.116251   -0.182088
C       -3.404866   -0.338738   -0.314078
C       -2.795184    1.015786   -0.224134
H       -3.873515   -0.535973   -1.284407
H       -2.544535   -1.159498   -0.351893
H       -2.997758    1.563741    0.699366
H       -2.883891    1.643575   -1.113001
C       -4.283961   -0.797655    0.854279
H       -3.784492   -0.614265    1.811171
H       -5.226482   -0.239637    0.848425
H       -4.517092   -1.865970    0.792078

35
Ni-B-c_098, G=-1091.098620 a.u.
C        1.649505    0.735976   -0.253157
C        1.550269   -0.644128   -0.033420
C        2.724252   -1.406704    0.002494
C        3.968646   -0.803500   -0.170603
C        4.060326    0.571226   -0.396531
C        2.899553    1.337421   -0.448670
H        2.679678   -2.478404    0.164694
H        4.866014   -1.413245   -0.137087
H        5.027369    1.041365   -0.543554
H        2.955838    2.403351   -0.647999
N        0.229180   -1.298168    0.134590
C        0.188641   -2.024998    1.446035
H       -0.778746   -2.515099    1.549128
H        0.977272   -2.782191    1.500260
H        0.324573   -1.309112    2.258720
C        0.021760   -2.274811   -0.987461
H       -0.940334   -2.768963   -0.855199
H        0.031124   -1.737871   -1.937821
H        0.813933   -3.030734   -0.995949
S        0.169650    1.743412   -0.350509
C        0.259995    2.716478    1.211578
H        1.140154    3.361171    1.178010
H       -0.639140    3.336608    1.245527
H        0.299770    2.060302    2.082258
Ni      -1.265809    0.012646    0.082134
C       -3.451097    0.245152    0.190373
C       -2.806087   -1.075137    0.386856
H       -3.911686    0.634467    1.104542
H       -2.591681    1.063171    0.057688
H       -2.978278   -1.819435   -0.392512
H       -2.835077   -1.490457    1.394972
C       -4.335540    0.433648   -1.046715
H       -3.838724    0.065674   -1.949983
H       -5.263584   -0.130923   -0.914070
H       -4.595830    1.485060   -1.200034

25
Ni-B-c_099, G=-1092.598202 a.u.
C       -3.625072    1.618981   -0.012245
C       -4.419627    0.448738    0.128768
C       -3.993687   -0.855079    0.210045
C       -2.263270    1.753506   -0.102424
C       -2.662733   -1.346904    0.173043
C       -1.209889    0.768468   -0.084125
C       -1.489971   -0.651027    0.048088
H       -4.183591    2.550811   -0.055405
H       -5.492799    0.612378    0.177613
H       -4.759234   -1.618388    0.316376
H       -1.867304    2.760321   -0.207310
H       -2.567145   -2.426807    0.255538
O       -0.018105    1.184242   -0.188273
Cl      -0.008379   -1.651381    0.043554
Ni       1.509277    0.004036   -0.187095
C        3.642301    0.479293   -0.315397
C        3.171464   -0.919425   -0.214066
H        4.080440    0.714103   -1.291044
H        2.677910    1.186361   -0.382002
H        3.364505   -1.445091    0.723101
H        3.258239   -1.550159   -1.100078
C        4.443004    1.056636    0.855763
H        3.965697    0.830283    1.814197
H        5.443118    0.612177    0.858250
H        4.552568    2.141413    0.770493

25
Ni-B-c_100, G=-732.232203 a.u.
C       -3.669919    1.346439    0.032717
C       -4.334454    0.094770    0.163297
C       -3.782225   -1.163554    0.218518
C       -2.331145    1.636785   -0.071643
C       -2.408047   -1.514090    0.157851
C       -1.195112    0.757620   -0.080187
C       -1.345773   -0.674651    0.031786
H       -4.329179    2.210817    0.012142
H       -5.417862    0.147841    0.226966
H       -4.467445   -1.999895    0.320669
H       -2.046718    2.681752   -0.164122
H       -2.161723   -2.571566    0.217817
O       -0.025920    1.237116   -0.188282
F       -0.103630   -1.305551   -0.000914
Ni       1.450541   -0.021871   -0.196086
C        3.619168    0.205615   -0.301344
C        2.992877   -1.125021   -0.216637
H        4.080347    0.410046   -1.273140
H        2.721977    1.018600   -0.370989
H        3.099348   -1.676453    0.719871
H        2.999794   -1.754111   -1.108430
C        4.457050    0.696869    0.881656
H        3.954011    0.502137    1.833687
H        5.412842    0.163466    0.883743
H        4.664975    1.768093    0.810583

29
Ni-B-c_101, G=-747.503144 a.u.
C        3.641942   -1.589335    0.027419
C        4.347190   -0.367524    0.153761
C        3.818419    0.901094    0.205123
C        2.289791   -1.813069   -0.072956
C        2.461855    1.309286    0.146417
C        1.185626   -0.900783   -0.081640
C        1.324740    0.548993    0.023450
H        4.260928   -2.483029    0.006569
H        5.428864   -0.446338    0.216895
H        4.528406    1.717562    0.304695
H        1.959534   -2.844553   -0.163122
H        2.323304    2.382623    0.209508
O        0.071610    1.143824   -0.016717
O        0.013604   -1.381783   -0.187635
C       -0.059837    2.588508    0.060363
H        0.339031    2.942932    1.013857
H        0.458409    3.049409   -0.783934
H       -1.126121    2.785393    0.001187
Ni      -1.426224   -0.116171   -0.193966
C       -3.577228   -0.483428   -0.307081
C       -3.034513    0.891957   -0.220766
H       -4.026750   -0.709041   -1.279574
H       -2.648438   -1.239485   -0.363849
H       -3.217238    1.432027    0.711364
H       -3.117270    1.516394   -1.112723
C       -4.405178   -1.009826    0.868932
H       -3.917255   -0.796253    1.825021
H       -5.382598   -0.517357    0.865614
H       -4.567069   -2.089058    0.796222

27
Ni-B-c_102, G=-974.958873 a.u.
C        3.794243   -1.489802    0.085934
C        2.523971   -1.972928   -0.040552
C        1.415350   -1.059386   -0.067837
C        1.712717    0.398319    0.045190
C        3.071566    0.841797    0.176193
C        4.077440   -0.077439    0.195826
H        4.629789   -2.183759    0.105231
H        2.309610   -3.032879   -0.123515
H        3.290309    1.901287    0.262622
H        5.109397    0.242901    0.295214
O        0.220441   -1.465851   -0.183319
C        0.493425    3.103081    0.132254
H        1.512353    3.402246   -0.126047
H       -0.213700    3.603456   -0.536540
H        0.271918    3.417975    1.159235
P        0.267720    1.296125   -0.010062
Ni      -1.264328   -0.177030   -0.207441
C       -3.452552   -0.615284   -0.319919
C       -2.895316    0.774445   -0.259528
H       -3.951352   -0.812012   -1.275032
H       -2.573690   -1.379597   -0.399775
H       -3.092354    1.339719    0.653582
H       -2.979409    1.381934   -1.162494
C       -4.277136   -1.080182    0.886864
H       -3.742578   -0.904277    1.826021
H       -5.219210   -0.524668    0.921047
H       -4.511472   -2.146275    0.819726

33
Ni-B-c_103, G=-1053.562184 a.u.
C        3.647092   -1.958773    0.001222
C        2.287652   -2.083812   -0.092781
C        1.248425   -1.077513   -0.085028
C        4.446786   -0.787236    0.136075
C        1.490555    0.356660    0.034942
C        4.026698    0.516841    0.204836
C        2.692334    1.012149    0.157971
H        4.203481   -2.892513   -0.031828
H        1.883932   -3.088318   -0.190995
H        5.519193   -0.956342    0.190472
H        4.798527    1.274970    0.308001
O        0.055096   -1.505235   -0.191592
C        0.059800    2.535080   -1.361334
H        0.172755    2.012318   -2.314986
H       -0.853024    3.137586   -1.404464
H        0.914327    3.202535   -1.209368
H        2.633516    2.097272    0.233595
C       -0.121234    2.322619    1.543607
H       -1.038080    2.920274    1.561093
H       -0.121143    1.666364    2.418147
H        0.739064    2.997849    1.596156
P       -0.107022    1.313346    0.004754
Ni      -1.474889   -0.323852   -0.204605
C       -3.633735   -0.901909   -0.339122
C       -3.159097    0.524140   -0.250796
H       -4.114590   -1.112780   -1.300216
H       -2.715788   -1.610690   -0.407594
H       -3.426369    1.053778    0.666616
H       -3.314692    1.138549   -1.139903
C       -4.454721   -1.422529    0.846734
H       -3.943503   -1.231413    1.796244
H       -5.424174   -0.915441    0.875171
H       -4.635327   -2.498750    0.766256

23
Ni-B-c_104, G=-991.906873 a.u.
C        1.467875   -0.839131   -0.073260
C        1.646068    0.652939    0.071488
C        2.961533    1.185279    0.210601
C        4.027510    0.329417    0.210030
C        3.865094   -1.108452    0.071915
C        2.641417   -1.683008   -0.064768
H        3.095259    2.257038    0.314453
H        5.033534    0.724101    0.315488
H        4.757587   -1.726899    0.079878
H        2.498769   -2.753030   -0.169538
O        0.311316   -1.297376   -0.195910
S        0.255766    1.585120    0.058325
Ni      -1.198735   -0.033324   -0.196560
C       -3.389227   -0.406370   -0.334079
C       -2.804455    0.962637   -0.227759
H       -3.876071   -0.573370   -1.300920
H       -2.511841   -1.183029   -0.428441
H       -2.969622    1.504853    0.705550
H       -2.846868    1.601558   -1.111834
C       -4.226605   -0.900850    0.851131
H       -3.701695   -0.752330    1.800199
H       -5.165642   -0.340511    0.889345
H       -4.466867   -1.962978    0.751789

25
Ni-B-c_105, G=-1030.854100 a.u.
C       -3.642184    1.577417   -0.001089
C       -4.411949    0.412965    0.143669
C       -3.940483   -0.889680    0.221615
C       -2.270335    1.720829   -0.099395
C       -2.621849   -1.363195    0.177429
C       -1.216540    0.759611   -0.086384
C       -1.402454   -0.693204    0.044775
H       -4.204740    2.508359   -0.042641
H       -5.489121    0.548464    0.200408
H       -4.697182   -1.663816    0.333405
H       -1.891494    2.734353   -0.207143
H       -2.524133   -2.443844    0.260485
O       -0.024828    1.211700   -0.198804
S        0.057692   -1.644506    0.030085
Ni       1.448019   -0.004439   -0.191081
C        3.624790    0.498181   -0.315197
C        3.107142   -0.910698   -0.212887
H        4.119794    0.694664   -1.273131
H        2.724201    1.229973   -0.386522
H        3.344041   -1.434088    0.716147
H        3.251561   -1.541842   -1.091552
C        4.455528    1.007931    0.867741
H        3.935907    0.823957    1.814133
H        5.416409    0.483132    0.902395
H        4.655770    2.082529    0.791683

29
Ni-B-c_106, G=-1070.493819 a.u.
C       -3.626380   -1.749984    0.264580
C       -4.405546   -0.649288   -0.191440
C       -3.966461    0.596277   -0.565707
C       -2.270942   -1.855704    0.428599
C       -2.632087    1.086724   -0.585579
C       -1.213669   -0.898449    0.194867
C       -1.453091    0.472178   -0.237807
H       -4.194702   -2.642594    0.514755
H       -5.476739   -0.824464   -0.247862
H       -4.721906    1.305549   -0.892518
H       -1.884366   -2.805851    0.788303
H       -2.538820    2.113040   -0.935991
O       -0.027074   -1.301882    0.392120
S        0.066110    1.459245   -0.416957
C       -0.035506    2.560149    1.059739
H       -0.123663    1.976609    1.976704
H        0.890821    3.138755    1.068621
H       -0.885135    3.235454    0.941822
Ni       1.481800   -0.131382    0.125483
C        3.623092   -0.645018    0.276779
C        3.157439    0.733696   -0.052973
H        4.117743   -0.698035    1.252334
H        2.680795   -1.315496    0.503882
H        3.354033    1.085666   -1.067438
H        3.321382    1.503271    0.704063
C        4.385484   -1.408059   -0.812138
H        3.856850   -1.365818   -1.769804
H        5.373092   -0.956603   -0.947995
H        4.525046   -2.458795   -0.541570

23
Ni-B-c_107, G=-1054.152989 a.u.
C       -1.721422    0.633498    0.004960
C       -1.412514   -0.743417    0.017201
C       -2.532070   -1.606211    0.120704
C       -3.826158   -1.108034    0.202528
C       -4.078660    0.270547    0.186054
C       -3.006150    1.155660    0.085459
H       -2.335297   -2.674066    0.133233
H       -4.656607   -1.805262    0.280692
H       -5.092601    0.652530    0.250338
H       -3.161613    2.229981    0.069510
O       -0.190365   -1.231407   -0.060104
Cl      -0.321910    1.746162   -0.125694
Ni       1.213763   -0.064476   -0.190387
C        3.412540   -0.024183   -0.300264
C        2.625531   -1.293174   -0.257451
H        3.921302    0.128843   -1.258412
H        2.658531    0.880141   -0.326306
H        2.692659   -1.887761    0.654520
H        2.586663   -1.894305   -1.165732
C        4.325394    0.270759    0.894390
H        3.786815    0.134893    1.837804
H        5.175435   -0.419399    0.886090
H        4.715806    1.293564    0.865260

23
Ni-B-c_108, G=-693.786131 a.u.
C        1.579171   -0.724736   -0.053022
C        1.424986    0.666143    0.043653
C        2.626155    1.391242    0.194514
C        3.854346    0.732010    0.238883
C        3.943745   -0.661251    0.136631
C        2.772569   -1.412705   -0.013837
H        2.561004    2.472227    0.273913
H        4.762093    1.318479    0.355816
H        4.906698   -1.160449    0.172805
H        2.783440   -2.494966   -0.097941
O        0.230960    1.242186   -0.005635
F        0.371105   -1.433741   -0.203562
Ni      -1.124003    0.032968   -0.197545
C       -3.317535   -0.194090   -0.318169
C       -2.627058    1.133623   -0.210245
H       -3.819032   -0.332608   -1.282392
H       -2.501647   -1.029420   -0.387216
H       -2.753247    1.677160    0.727513
H       -2.649698    1.781494   -1.086989
C       -4.206438   -0.609081    0.858658
H       -3.675392   -0.488040    1.808441
H       -5.099219    0.024339    0.886074
H       -4.530199   -1.652064    0.775967

27
Ni-B-c_109, G=-709.038502 a.u.
C        2.545700   -1.741106   -0.044729
C        1.378202   -0.954726   -0.071976
C        1.561452    0.443669    0.048047
C        2.798928    1.050614    0.184935
C        3.940662    0.236382    0.207376
C        3.802121   -1.148197    0.092886
H        2.436065   -2.817853   -0.134937
H        2.895352    2.127960    0.273395
H        4.921206    0.690081    0.313523
H        4.687054   -1.779630    0.110305
O        0.159448   -1.446921   -0.201128
O        0.327257    1.137470    0.012049
C        0.333001    2.564030    0.083458
H       -0.706753    2.879592    0.027705
H        0.776780    2.889018    1.030560
H        0.900985    2.978185   -0.756499
Ni      -1.137092   -0.090601   -0.193094
C       -3.293322   -0.435694   -0.328258
C       -2.740578    0.945314   -0.219773
H       -3.758431   -0.638577   -1.299140
H       -2.393675   -1.205739   -0.384016
H       -2.957428    1.471881    0.713398
H       -2.850899    1.581816   -1.100578
C       -4.144883   -0.950950    0.836546
H       -3.650530   -0.758583    1.794268
H       -5.110743   -0.434526    0.841116
H       -4.331763   -2.027205    0.759096

31
Ni-B-c_110, G=-1015.102545 a.u.
C        3.783939   -1.637382    0.076141
C        2.478727   -2.086520   -0.061348
C        1.395993   -1.169163   -0.076357
C        1.715339    0.215859    0.055127
C        3.042386    0.650597    0.193116
C        4.084655   -0.269429    0.204784
H        4.594366   -2.363271    0.084350
H        2.253664   -3.144480   -0.160398
H        3.259325    1.713456    0.291664
H        5.113276    0.061828    0.311407
O        0.153408   -1.581424   -0.206491
C        0.198022    2.283210    1.542729
H        1.097559    2.904207    1.617512
H       -0.684284    2.931172    1.533311
H        0.144612    1.630300    2.418061
C        0.417923    2.491162   -1.333761
H        1.312525    3.105330   -1.182491
H        0.503305    1.970553   -2.291364
H       -0.461970    3.141731   -1.364616
P        0.234189    1.246898    0.016436
Ni      -1.231137   -0.297857   -0.210563
C       -3.443626   -0.776835   -0.357192
C       -2.884783    0.627235   -0.251351
H       -3.947726   -0.947480   -1.315535
H       -2.579723   -1.535412   -0.422799
H       -3.155586    1.155529    0.667668
H       -3.044351    1.257699   -1.130084
C       -4.304821   -1.247348    0.820994
H       -3.778862   -1.097542    1.770327
H       -5.237664   -0.674050    0.857841
H       -4.559254   -2.309954    0.739008

25
Ni-B-c_111, G=-1030.847002 a.u.
C       -3.932397    0.951171    0.130768
C       -4.397752   -0.356749    0.186161
C       -3.619419   -1.520960    0.161168
C       -2.619496    1.427140    0.039066
C       -2.244285   -1.658957    0.077954
C       -1.386106    0.763254   -0.025127
C       -1.200446   -0.694890   -0.007438
H       -4.694192    1.727830    0.162764
H       -5.474110   -0.492428    0.256136
H       -4.171302   -2.457607    0.214685
H       -2.531201    2.510798    0.011751
H       -1.856085   -2.674591    0.074250
O       -0.009021   -1.173451   -0.073101
S        0.053460    1.721398   -0.135089
Ni       1.461820   -0.048018   -0.189845
C        3.642394   -0.069848   -0.281696
C        2.870084   -1.334148   -0.247493
H        4.149919    0.103864   -1.236797
H        2.875883    0.851221   -0.308821
H        2.927044   -1.927523    0.666192
H        2.838266   -1.932664   -1.157902
C        4.539711    0.247717    0.918640
H        4.001009    0.087170    1.858048
H        5.413226   -0.412832    0.909546
H        4.893656    1.284141    0.900018

27
Ni-B-c_112, G=-1032.038472 a.u.
C       -1.684525    0.343501   -0.278578
C       -1.389141   -0.960907    0.202352
C       -2.497746   -1.827456    0.384161
C       -3.787235   -1.408008    0.087477
C       -4.047222   -0.117975   -0.404622
C       -2.982230    0.757284   -0.595102
H       -2.301841   -2.828797    0.756416
H       -4.614143   -2.099345    0.233957
H       -5.060784    0.190462   -0.641649
H       -3.151391    1.757615   -0.987646
O       -0.160828   -1.345110    0.460456
S       -0.260384    1.411159   -0.505336
C       -0.356274    2.511704    0.970274
H        0.553188    3.117143    0.989029
H       -1.229190    3.159969    0.864515
H       -0.435615    1.917229    1.881491
Ni       1.209090   -0.100540    0.118928
C        3.377020   -0.541664    0.334796
C        2.867795    0.804759   -0.092695
H        3.873882   -0.513375    1.311132
H        2.470346   -1.233249    0.584405
H        3.099082    1.092391   -1.121053
H        3.034162    1.624273    0.610968
C        4.192135   -1.330451   -0.696267
H        3.668587   -1.370245   -1.657248
H        5.159686   -0.842831   -0.856849
H        4.376802   -2.358514   -0.366499

27
Ni-B-c_113, G=-1093.786050 a.u.
C        3.888964    0.694351    0.551190
C        2.660621    1.326976    0.342241
C        1.540028    0.564241    0.014482
C        1.675162   -0.823256   -0.086192
C        2.891286   -1.460855    0.120095
C        4.009825   -0.689510    0.440012
H        4.753266    1.298870    0.805916
H        2.591738    2.402917    0.442121
H        2.959224   -2.539876    0.031972
H        4.965958   -1.174895    0.603752
O        0.278413    1.122677   -0.220267
C        0.210774    2.568080   -0.376304
H       -0.793647    2.787483   -0.725666
H        0.393329    3.051388    0.586104
H        0.945563    2.880685   -1.120796
Cl       0.248835   -1.801374   -0.487239
Ni      -1.288290   -0.042334   -0.253823
C       -3.462091   -0.192768   -0.049315
C       -2.769051    1.113022   -0.018247
H       -4.084851   -0.323707   -0.940595
H       -2.639347   -1.029178   -0.296201
H       -2.722490    1.636365    0.938586
H       -2.896428    1.768703   -0.881480
C       -4.132882   -0.687452    1.235215
H       -3.473513   -0.570924    2.100699
H       -5.038129   -0.098445    1.411942
H       -4.421874   -1.739060    1.156828

27
Ni-B-c_114, G=-733.421769 a.u.
C        3.948916    0.353883    0.221814
C        2.775077    1.116592    0.185703
C        1.554253    0.463254    0.042038
C        1.549218   -0.924530   -0.059997
C        2.688427   -1.698324   -0.027455
C        3.912848   -1.036282    0.117074
H        4.899824    0.864090    0.333751
H        2.828890    2.195168    0.269171
H        2.616612   -2.777243   -0.112529
H        4.831292   -1.612312    0.146775
O        0.304374    1.087518   -0.010015
F        0.301747   -1.528706   -0.202692
C        0.269209    2.537677    0.066914
H       -0.778138    2.817731   -0.003648
H        0.685669    2.858822    1.024300
H        0.832778    2.957102   -0.769535
Ni      -1.206388   -0.116047   -0.201816
C       -3.372989   -0.404545   -0.313700
C       -2.759878    0.943629   -0.219072
H       -3.837991   -0.592531   -1.287017
H       -2.484015   -1.195412   -0.385284
H       -2.894247    1.486028    0.719397
H       -2.791728    1.576837   -1.107747
C       -4.222516   -0.892860    0.863454
H       -3.716992   -0.721858    1.818801
H       -5.167704   -0.341403    0.871627
H       -4.451480   -1.958463    0.776508

35
Ni-B-c_115, G=-1054.741956 a.u.
C       -2.632482   -1.782016    0.176566
C       -1.527472   -0.941893    0.039606
C       -1.677850    0.455096    0.037832
C       -2.965802    0.992101    0.171525
C       -4.079085    0.165248    0.306289
C       -3.903973   -1.217653    0.309240
H       -2.533459   -2.859305    0.185197
H       -3.098521    2.070626    0.170893
H       -5.070152    0.594677    0.409326
H       -4.760376   -1.876204    0.416046
C       -0.200923    2.659044    1.280420
H        0.657586    3.333733    1.202545
H       -1.117699    3.257040    1.284278
H       -0.128912    2.111149    2.224068
C       -0.088114   -2.895640   -0.180125
H        0.965038   -3.096715   -0.343468
H       -0.416590   -3.346503    0.759516
H       -0.677529   -3.271864   -1.019593
C       -0.441483    2.535194   -1.618157
H       -1.353798    3.132388   -1.521973
H        0.411207    3.210936   -1.739276
H       -0.518238    1.908458   -2.511011
O       -0.221080   -1.452308   -0.103004
P       -0.176235    1.476260   -0.132838
Ni       1.325880   -0.220312   -0.187341
C        3.506126   -0.108861   -0.219668
C        2.845965   -1.415391   -0.233076
H        3.997842    0.145288   -1.164153
H        2.628251    0.754261   -0.263742
H        2.909854   -2.020779    0.672522
H        2.866093   -1.983441   -1.163948
C        4.319340    0.292599    1.013202
H        3.786141    0.049012    1.937354
H        5.265053   -0.258354    1.009919
H        4.550252    1.361941    1.015727

29
Ni-B-c_116, G=-1070.464886 a.u.
C        3.927909   -1.257558    0.080707
C        4.491101    0.027883   -0.057255
C        3.806162    1.220696   -0.138281
C        2.599335   -1.629385    0.121316
C        2.414085    1.452169   -0.075903
C        1.389375   -0.875662    0.055059
C        1.355959    0.570002    0.044040
H        4.637045   -2.078968    0.145943
H        5.575329    0.079843   -0.103290
H        4.406861    2.118866   -0.252692
H        2.422872   -2.698468    0.205830
H        2.152870    2.501033   -0.143828
O        0.070978    1.089722    0.138750
C       -0.110040    2.511209    0.411322
H        0.521291    2.801950    1.253358
H        0.121245    3.094365   -0.483047
H       -1.157095    2.624588    0.671119
S       -0.057514   -1.788511    0.008374
Ni      -1.501920   -0.075160   -0.139280
C       -3.653933   -0.203928   -0.472986
C       -3.002585    1.109533   -0.355697
H       -3.995621   -0.432404   -1.487597
H       -2.791766   -1.057364   -0.392113
H       -3.224105    1.685581    0.545453
H       -2.906513    1.712428   -1.259729
C       -4.653626   -0.623110    0.608753
H       -4.267092   -0.410000    1.610100
H       -5.582314   -0.060317    0.471882
H       -4.889289   -1.689365    0.548032

27
Ni-B-c_117, G=-1032.018430 a.u.
C        3.982378    0.641800    0.223761
C        2.744880    1.289397    0.158517
C        1.584849    0.528617    0.036383
C        1.607369   -0.875995   -0.023628
C        2.867096   -1.494474    0.044323
C        4.039096   -0.750311    0.166099
H        4.888785    1.232155    0.318940
H        2.709129    2.371289    0.204278
H        2.908067   -2.578750   -0.000745
H        4.997168   -1.260524    0.216017
O        0.305237    1.122799   -0.035437
C        0.235154    2.556108    0.001663
H       -0.817085    2.813118   -0.075956
H        0.645511    2.926194    0.946516
H        0.790663    2.978541   -0.841494
S        0.123198   -1.821183   -0.177295
Ni      -1.240248   -0.042203   -0.188294
C       -3.402349   -0.197074   -0.286793
C       -2.769849    1.136993   -0.217827
H       -3.880094   -0.404190   -1.250183
H       -2.540272   -1.041783   -0.336474
H       -2.912822    1.694556    0.710457
H       -2.823621    1.756665   -1.114606
C       -4.258158   -0.648827    0.900217
H       -3.744505   -0.452028    1.846476
H       -5.203573   -0.095824    0.900932
H       -4.486259   -1.718610    0.852010

31
Ni-B-c_118, G=-1071.679126 a.u.
C       -3.821145    1.040653   -0.552323
C       -2.596676    1.575630   -0.139867
C       -1.503700    0.726682    0.019122
C       -1.628441   -0.647658   -0.237722
C       -2.855550   -1.163394   -0.663547
C       -3.957553   -0.321548   -0.813068
H       -4.668480    1.707534   -0.676726
H       -2.516600    2.640067    0.040926
H       -2.938370   -2.223703   -0.882417
H       -4.908776   -0.726232   -1.142154
O       -0.245315    1.188195    0.431890
C       -0.151152    2.563190    0.888499
H        0.845806    2.675769    1.303980
H       -0.291527    3.245371    0.046450
H       -0.902794    2.736432    1.661650
S       -0.206521   -1.727686   -0.077633
C       -0.409253   -2.388904    1.631620
H        0.453258   -3.031638    1.824436
H       -0.449510   -1.580041    2.362613
H       -1.322449   -2.985672    1.669190
Ni       1.294576    0.015722    0.143016
C        3.462071   -0.065821   -0.134734
C        2.788014    1.203850    0.189268
H        4.100245   -0.435087    0.674921
H        2.627081   -0.941420   -0.098418
H        2.728613    1.957437   -0.597961
H        2.942492    1.612366    1.189326
C        4.094959   -0.222009   -1.520024
H        3.421008    0.129274   -2.307349
H        5.010856    0.375687   -1.561738
H        4.358434   -1.262964   -1.727510

31
Ni-B-c_119, G=-1399.855313 a.u.
C        4.161001    0.309055    0.224509
C        2.961526    1.017208    0.174080
C        1.730439    0.349612    0.053790
C        1.768575   -1.047005   -0.012155
C        2.947712   -1.780555    0.035581
C        4.153022   -1.085607    0.155416
H        5.100126    0.844894    0.317498
H        2.982538    2.102199    0.228731
H        2.929919   -2.863574   -0.019040
H        5.084534   -1.641483    0.194244
P        0.131879    1.247114   -0.015980
C        0.280834    2.430669   -1.415520
H       -0.626710    3.039697   -1.469886
H        1.142873    3.092125   -1.283611
H        0.390648    1.881969   -2.354867
C        0.078049    2.293755    1.495128
H       -0.831685    2.901713    1.479684
H        0.059727    1.659169    2.385333
H        0.946094    2.958493    1.546558
Cl       0.243903   -1.979412   -0.166979
Ni      -1.386986   -0.292265   -0.198538
C       -3.599116   -0.522105   -0.312771
C       -2.909637    0.811057   -0.255465
H       -4.110390   -0.673570   -1.269220
H       -2.799246   -1.368139   -0.377705
H       -3.068175    1.392712    0.654824
H       -2.951901    1.421472   -1.159101
C       -4.476704   -0.890779    0.889292
H       -3.933692   -0.764567    1.831663
H       -5.356833   -0.240995    0.913561
H       -4.820958   -1.927221    0.827437

33
Ni-B-c_120, G=-1376.526521 a.u.
C        3.989869   -1.595497    0.079172
C        2.651234   -1.892672   -0.018414
C        1.488859   -1.045858   -0.045578
C        4.633560   -0.334717    0.184066
C        1.537885    0.396310    0.032213
C        4.038414    0.902813    0.211685
C        2.652046    1.205027    0.142394
H        4.654469   -2.456072    0.075245
H        2.416552   -2.951673   -0.087898
H        5.718354   -0.359283    0.249303
H        4.697324    1.762971    0.296552
C        0.001068    2.432828   -1.428412
H        0.126462    1.884894   -2.366459
H       -0.931958    3.001952   -1.484709
H        0.832841    3.133319   -1.303757
H        2.450812    2.273979    0.185328
C       -0.172711    2.295756    1.484928
H       -1.108565    2.862995    1.482667
H       -0.157063    1.662001    2.376000
H        0.664205    2.999942    1.526448
S        0.000793   -1.894932   -0.181119
P       -0.127967    1.244476   -0.026916
Ni      -1.589738   -0.302359   -0.193701
C       -3.783259   -0.593184   -0.291430
C       -3.165652    0.769088   -0.232698
H       -4.288124   -0.775996   -1.245676
H       -2.939467   -1.409046   -0.359964
H       -3.349649    1.336029    0.681998
H       -3.252315    1.380435   -1.132318
C       -4.631607   -1.018255    0.912844
H       -4.093245   -0.856325    1.852468
H       -5.551944   -0.426740    0.941179
H       -4.907446   -2.075412    0.854243

31
Ni-B-c_121, G=-1338.083002 a.u.
C        4.178486    0.236381    0.236982
C        2.997006    0.970787    0.186626
C        1.759359    0.323365    0.057320
C        1.682997   -1.086793   -0.025036
C        2.890503   -1.812639    0.027777
C        4.112331   -1.160759    0.156384
H        5.135482    0.740044    0.337345
H        3.038775    2.056865    0.248416
H        2.853670   -2.896236   -0.033744
H        5.027256   -1.747192    0.194631
P        0.170246    1.206433   -0.018108
C        0.314618    2.408120   -1.411814
H       -0.591153    3.020001   -1.465815
H        1.184030    3.062158   -1.284857
H        0.419700    1.855621   -2.349592
C        0.111377    2.289536    1.475245
H       -0.795651    2.901410    1.450482
H        0.085698    1.662462    2.370733
H        0.986647    2.946054    1.526070
S        0.141521   -1.950315   -0.190909
Ni      -1.358256   -0.273422   -0.196878
C       -3.564162   -0.515701   -0.306864
C       -2.912973    0.836879   -0.227219
H       -4.078181   -0.674559   -1.261281
H       -2.748814   -1.351306   -0.370636
H       -3.108272    1.393205    0.692966
H       -3.012493    1.464653   -1.115189
C       -4.436956   -0.923521    0.885738
H       -3.896155   -0.783646    1.827742
H       -5.340776   -0.305383    0.917497
H       -4.742136   -1.973733    0.823148

35
Ni-B-c_122, G=-1377.746125 a.u.
C        4.162069    0.465033    0.184421
C        2.958895    1.167157    0.240348
C        1.735463    0.507441    0.046378
C        1.746290   -0.875607   -0.211300
C        2.953795   -1.577218   -0.290149
C        4.158754   -0.906455   -0.081170
H        5.100512    0.988222    0.339438
H        2.976793    2.235604    0.438199
H        2.954737   -2.638162   -0.521733
H        5.094705   -1.453547   -0.138438
P        0.128786    1.393017    0.088129
C        0.265460    2.739495   -1.158712
H       -0.644829    3.346219   -1.136359
H        1.125893    3.383729   -0.951640
H        0.374084    2.308820   -2.157873
C        0.065718    2.262500    1.709017
H       -0.846576    2.864440    1.760421
H        0.048868    1.533221    2.523504
H        0.930991    2.920607    1.837501
S        0.206160   -1.775422   -0.514256
C        0.069456   -2.810039    1.002366
H        0.025166   -2.188965    1.898335
H       -0.848589   -3.393863    0.900487
H        0.923197   -3.488544    1.049417
Ni      -1.369997   -0.118606   -0.287823
C       -3.581011   -0.291487   -0.455382
C       -2.888900    1.017345   -0.224652
H       -4.066694   -0.332143   -1.435811
H       -2.780320   -1.137376   -0.596363
H       -3.062838    1.482924    0.747352
H       -2.920434    1.734502   -1.046239
C       -4.491464   -0.795815    0.670627
H       -3.977259   -0.772946    1.637330
H       -5.375338   -0.154721    0.742721
H       -4.829675   -1.819643    0.484199

25
Ni-B-c_123, G=-1415.561269 a.u.
C       -3.946722    1.292555    0.076125
C       -4.588020    0.033481    0.169934
C       -3.990222   -1.205798    0.193281
C       -2.606561    1.597562   -0.013253
C       -2.608886   -1.505516    0.129410
C       -1.430453    0.772556   -0.041755
C       -1.526196   -0.659771    0.029384
H       -4.611330    2.152821    0.073956
H       -5.672916    0.054559    0.229890
H       -4.643862   -2.070054    0.269693
H       -2.378813    2.658239   -0.074838
H       -2.372083   -2.565793    0.164844
S        0.048663    1.623091   -0.164415
Cl       0.022830   -1.558788   -0.017095
Ni       1.612129   -0.003659   -0.183662
C        3.785331    0.192137   -0.277009
C        3.165865   -1.140556   -0.227600
H        4.250970    0.416196   -1.242275
H        2.896864    1.017170   -0.330147
H        3.269635   -1.712861    0.695419
H        3.171314   -1.743252   -1.136189
C        4.622374    0.649402    0.920900
H        4.113130    0.437412    1.865929
H        5.575140    0.110852    0.916254
H        4.836556    1.720788    0.874745

29
Ni-B-c_124, G=-1393.456798 a.u.
C       -3.951089   -1.432209    0.097864
C       -4.579156   -0.229844   -0.314929
C       -3.971382    0.968441   -0.606005
C       -2.616190   -1.708725    0.283493
C       -2.588628    1.277237   -0.557855
C       -1.440250   -0.895605    0.130693
C       -1.495870    0.503825   -0.215468
H       -4.623481   -2.264792    0.289545
H       -5.661421   -0.266329   -0.408656
H       -4.616805    1.786914   -0.912890
H       -2.395150   -2.725046    0.598673
H       -2.356860    2.300524   -0.846960
S        0.038104   -1.719129    0.393641
S        0.088657    1.403626   -0.316828
C       -0.018157    2.449081    1.198004
H       -0.123131    1.828573    2.088648
H        0.914564    3.015179    1.240225
H       -0.858110    3.139314    1.099414
Ni       1.592477   -0.115855    0.113151
C        3.772434   -0.365443    0.175720
C        3.165661    0.970465   -0.039171
H        4.290953   -0.444818    1.136836
H        2.901473   -1.156486    0.378894
H        3.279670    1.411810   -1.030185
H        3.252632    1.692859    0.773874
C        4.565936   -0.978640   -0.982842
H        4.009281   -0.912510   -1.922896
H        5.507681   -0.434551   -1.104327
H        4.801302   -2.030134   -0.794464

23
Ni-B-c_125, G=-1377.137007 a.u.
C        2.991008   -1.384375    0.042962
C        1.781437   -0.697993   -0.009510
C        1.663048    0.696167    0.047156
C        2.880704    1.402353    0.165384
C        4.104406    0.745345    0.220210
C        4.169891   -0.651247    0.159536
H        3.006716   -2.468362   -0.006545
H        2.840378    2.486624    0.213186
H        5.017390    1.327474    0.311226
H        5.124557   -1.166361    0.202201
S        0.139793    1.593779   -0.018329
Cl       0.291674   -1.681329   -0.159987
Ni      -1.328721    0.005863   -0.190257
C       -3.546682   -0.211562   -0.293457
C       -2.844291    1.115265   -0.239610
H       -4.069687   -0.367248   -1.243680
H       -2.750771   -1.059652   -0.349440
H       -2.981085    1.695225    0.674313
H       -2.881116    1.727428   -1.141023
C       -4.424336   -0.566075    0.911821
H       -3.874030   -0.425163    1.847912
H       -5.304357    0.085371    0.935064
H       -4.770052   -1.604627    0.870086

27
Ni-B-c_126, G=-1355.021047 a.u.
C       -1.753603    0.536662   -0.222329
C       -1.666694   -0.825898    0.128859
C       -2.880207   -1.521897    0.306791
C       -4.106643   -0.888639    0.137678
C       -4.172283    0.462175   -0.224657
C       -2.988206    1.169998   -0.411515
H       -2.842134   -2.573343    0.576777
H       -5.022836   -1.456052    0.280665
H       -5.130765    0.951602   -0.369360
H       -3.014074    2.215216   -0.708851
S       -0.248573    1.489091   -0.458237
S       -0.132848   -1.686774    0.346948
C       -0.129093    2.353423    1.163042
H       -0.106338    1.623679    1.974216
H        0.795086    2.937350    1.156325
H       -0.983794    3.024047    1.275715
Ni       1.316460   -0.178855   -0.242470
C        3.523689   -0.048321   -0.521456
C        2.823489   -1.324270   -0.166627
H        3.976419   -0.080293   -1.518864
H        2.726564    0.794298   -0.682975
H        3.019870   -1.720286    0.830971
H        2.795008   -2.098661   -0.933038
C        4.487103    0.518548    0.527094
H        4.010185    0.556317    1.512362
H        5.371212   -0.123001    0.605954
H        4.822136    1.529338    0.268601

27
Ni-B-c_127, G=-1416.782802 a.u.
C        2.967240   -1.546104    0.150387
C        1.766786   -0.847537    0.098969
C        1.716577    0.525859   -0.160551
C        2.919485    1.204663   -0.394651
C        4.134339    0.521531   -0.340512
C        4.156969   -0.846960   -0.067539
H        2.975058   -2.612008    0.350887
H        2.897359    2.265621   -0.625408
H        5.059856    1.057979   -0.522301
H        5.100073   -1.382911   -0.032188
S        0.174029    1.451592   -0.239805
C        0.085241    2.155116    1.463347
H        0.929960    2.833710    1.596884
H       -0.848864    2.718148    1.522535
H        0.103124    1.364926    2.214860
Cl       0.264141   -1.769539    0.361264
Ni      -1.349520   -0.154459   -0.219941
C       -3.510641   -0.450112   -0.554711
C       -2.852252    0.875576   -0.717909
H       -3.865643   -0.858016   -1.506916
H       -2.679246   -1.251441   -0.306068
H       -3.102507    1.645199    0.015100
H       -2.735915    1.262336   -1.730874
C       -4.536438   -0.591743    0.575361
H       -4.143456   -0.206964    1.521826
H       -5.434690   -0.020916    0.321217
H       -4.827233   -1.635850    0.721037

29
Ni-B-c_128, G=-685.731393 a.u.
C       -3.137915    0.666795    0.219508
C       -1.032653    2.067083    0.081643
C       -3.297317   -0.677031    0.176414
C       -1.073115   -0.307405   -0.012413
H       -4.190649   -1.280024    0.232806
N       -2.028042   -1.250056    0.034685
N       -1.766508    0.881552    0.102542
C       -1.811294   -2.696311   -0.047595
H       -2.167054   -3.173444    0.869210
H       -2.355130   -3.099708   -0.905552
H       -0.746988   -2.880794   -0.168329
H       -1.586716    3.001090    0.171139
H       -3.855226    1.466831    0.319706
N        0.233248    1.963231   -0.041525
C        1.063422    3.165451   -0.072216
H        1.786111    3.119440    0.748074
H        1.619110    3.189400   -1.014521
H        0.470745    4.082322    0.020389
Ni       0.779816    0.017509   -0.171731
C        2.812092   -0.842467   -0.356196
C        1.574409   -1.685912   -0.313067
H        3.308749   -0.882525   -1.330969
H        2.498235    0.288036   -0.335280
H        1.460698   -2.310432    0.575599
H        1.317914   -2.211162   -1.234672
C        3.799529   -0.995275    0.806597
H        3.289393   -0.919391    1.772490
H        4.277086   -1.978363    0.752039
H        4.585024   -0.234197    0.770365

25
Ni-B-c_129, G=-666.318339 a.u.
C        3.139918   -0.579986    0.206167
C        1.172919   -2.177628    0.041726
C        3.150016    0.770081    0.185498
C        0.970862    0.182245   -0.014442
H        3.972561    1.466096    0.253263
N        1.821718    1.210755    0.050703
N        1.792672   -0.940406    0.082416
C        1.456057    2.629567   -0.007476
H        1.768414    3.124762    0.915349
H        1.949977    3.098279   -0.862262
H        0.377113    2.704464   -0.118985
O       -0.046588   -2.231598   -0.075751
H        1.809297   -3.064572    0.117344
H        3.938554   -1.300721    0.294238
Ni      -0.832167   -0.328952   -0.183814
C       -2.967279    0.238351   -0.362965
C       -1.848747    1.239422   -0.305894
H       -3.465558    0.236359   -1.337802
H       -2.514724   -0.835529   -0.364207
H       -1.811709    1.859927    0.592269
H       -1.654509    1.803425   -1.220062
C       -3.964054    0.248205    0.802403
H       -3.447872    0.214680    1.767399
H       -4.558888    1.165901    0.765705
H       -4.648147   -0.603618    0.748631

25
Ni-B-c_130, G=-989.280376 a.u.
C       -3.194458    0.262148    0.244302
C       -1.446864    2.029853    0.096694
C       -3.110178   -1.082004    0.191584
C       -0.975390   -0.332795   -0.022540
H       -3.878291   -1.838076    0.252282
N       -1.756321   -1.419861    0.027178
N       -1.879103    0.728432    0.111672
C       -1.313746   -2.814997   -0.052996
H       -1.412594   -3.288643    0.927617
H       -1.934258   -3.344519   -0.779567
H       -0.276574   -2.838625   -0.372431
H       -2.226975    2.781190    0.204145
H       -4.039558    0.923826    0.356691
S        0.137177    2.428107   -0.072516
Ni       0.837388    0.175366   -0.195144
C        2.944174   -0.466626   -0.341298
C        1.813407   -1.442771   -0.308418
H        3.463112   -0.467628   -1.305349
H        2.508082    0.624647   -0.360102
H        1.742341   -2.064271    0.585969
H        1.620241   -1.990071   -1.232530
C        3.910961   -0.477752    0.848725
H        3.370614   -0.440952    1.800189
H        4.502566   -1.398010    0.828123
H        4.600144    0.370853    0.810978

28
Ni-B-c_131, G=-668.518414 a.u.
C        1.820355    0.587045    0.085738
C        3.207811    0.530037    0.176338
C        3.833377   -0.718531    0.097463
C        3.047734   -1.855062   -0.068388
C        1.657885   -1.714253   -0.150852
N        1.052691   -0.523527   -0.075960
H        4.913824   -0.795998    0.164672
H        3.784855    1.440183    0.305169
H        3.491246   -2.842573   -0.134619
H        1.015865   -2.579252   -0.280335
C        1.056872    1.835030    0.153524
H        1.579154    2.784697    0.282047
N       -0.223912    1.777670    0.058108
C       -1.022544    2.999362    0.119396
H       -1.601979    3.090832   -0.803406
H       -1.724572    2.922710    0.954238
H       -0.393187    3.886035    0.248102
Ni      -0.880809   -0.002400   -0.162757
C       -2.695024   -1.229271   -0.377823
C       -2.751361    0.251807   -0.274182
H       -2.975873   -1.598768   -1.369285
H       -1.546938   -1.550161   -0.373104
H       -3.183557    0.661018    0.641211
H       -3.041015    0.801882   -1.170860
C       -3.320001   -2.049147    0.755689
H       -2.998280   -1.682079    1.735495
H       -4.409603   -1.963367    0.701836
H       -3.059369   -3.109070    0.679575

26
Ni-B-c_132, G=-630.014604 a.u.
C       -2.033043    0.357945    0.106369
C       -3.331474   -0.170624    0.215013
C       -3.192204   -1.564045    0.150429
C       -1.817151   -1.828933    0.005186
N       -1.121013   -0.676278   -0.021144
H       -4.248983    0.393929    0.325772
H       -3.981423   -2.303013    0.201281
H       -1.318194   -2.785865   -0.078925
C       -1.472676    1.659088    0.096068
H       -2.106424    2.545821    0.189624
N       -0.177501    1.774318   -0.028658
C        0.436400    3.088849   -0.045194
H       -0.307123    3.892076    0.054514
H        1.158008    3.183785    0.776565
H        0.984950    3.242059   -0.983594
Ni       0.635808   -0.044882   -0.173181
C        2.750698   -0.623088   -0.364480
C        1.650839   -1.633878   -0.324530
H        3.252515   -0.573484   -1.337140
H        2.274160    0.456900   -0.325490
H        1.615851   -2.267887    0.563833
H        1.462161   -2.186373   -1.246091
C        3.754345   -0.633588    0.793615
H        3.235043   -0.660575    1.757315
H        4.386734   -1.525201    0.725623
H        4.405293    0.247883    0.779535

24
Ni-B-c_133, G=-649.096848 a.u.
C       -1.761144    0.755382    0.065991
C       -3.138025    0.603668    0.180351
C       -3.669618   -0.691656    0.190133
C       -2.798488   -1.770683    0.084810
C       -1.419806   -1.539179   -0.027449
N       -0.907673   -0.304835   -0.036713
H       -4.739889   -0.847698    0.277919
H       -3.777165    1.477689    0.259354
H       -3.165405   -2.791503    0.087699
H       -0.716916   -2.359365   -0.111196
C       -1.077549    2.056331    0.041709
H       -1.659068    2.983960    0.117853
O        0.150706    2.099116   -0.064864
Ni       0.927290    0.248804   -0.183380
C        3.035110   -0.345104   -0.345514
C        1.928999   -1.340984   -0.309802
H        3.532358   -0.300698   -1.319839
H        2.552565    0.736861   -0.330186
H        1.857222   -1.959983    0.587433
H        1.718922   -1.884953   -1.232675
C        4.024996   -0.335913    0.824385
H        3.504032   -0.347602    1.786964
H        4.656797   -1.227507    0.766766
H        4.673647    0.544026    0.792780

26
Ni-B-c_134, G=-650.248133 a.u.
C        1.466074    1.585479    0.170245
H        2.081118    2.475658    0.307465
N        0.178160    1.663987    0.069276
C       -0.476145    2.970254    0.138558
H       -1.035701    3.142243   -0.785179
H       -1.182742    2.975581    0.973213
H        0.253560    3.774853    0.275792
C        2.112947    0.311081    0.101763
C        3.395761   -0.160994    0.164749
O        1.244316   -0.757980   -0.076256
C        3.323969   -1.580991    0.020452
H        4.288804    0.434177    0.298346
C        2.008968   -1.899561   -0.122430
H        4.151176   -2.276389    0.022828
H        1.470020   -2.824291   -0.259225
Ni      -0.711596   -0.003522   -0.167031
C       -2.653469   -1.019067   -0.393271
C       -2.523894    0.462150   -0.274962
H       -2.984740   -1.333461   -1.388232
H       -1.564876   -1.477784   -0.395155
H       -2.896946    0.915194    0.645717
H       -2.736234    1.055157   -1.165900
C       -3.384598   -1.757152    0.733310
H       -3.012787   -1.451822    1.716490
H       -4.451760   -1.520291    0.684057
H       -3.273534   -2.841469    0.641287

28
Ni-B-c_135, G=-955.107415 a.u.
C        1.933407    0.484843    0.080657
C        3.316595    0.296372    0.161550
C        3.843660   -0.993598    0.086992
C        2.973209   -2.068365   -0.067251
C        1.602536   -1.812215   -0.141238
N        1.081672   -0.578200   -0.070741
H        4.915907   -1.151174    0.148584
H        3.966899    1.156439    0.281280
H        3.333793   -3.088974   -0.130534
H        0.897412   -2.627951   -0.261590
C        1.329370    1.811356    0.151402
H        1.977666    2.674951    0.271119
C       -1.030105    3.564058    0.131738
H       -1.591350    3.783924   -0.781953
H       -1.714700    3.635810    0.982826
H       -0.224919    4.294120    0.249295
P       -0.339603    1.869555    0.037414
Ni      -0.897119   -0.191449   -0.179347
C       -2.637312   -1.573488   -0.364501
C       -2.785665   -0.087104   -0.308655
H       -2.929713   -1.982001   -1.337428
H       -1.492021   -1.835780   -0.376282
H       -3.261736    0.318330    0.585959
H       -3.109269    0.410461   -1.224072
C       -3.214878   -2.373132    0.809127
H       -2.881372   -1.966334    1.769289
H       -4.307623   -2.323281    0.780503
H       -2.922222   -3.426238    0.759771

24
Ni-B-c_136, G=-972.062462 a.u.
C       -1.835612    0.593254    0.081626
C       -3.205889    0.339826    0.190714
C       -3.664066   -0.980215    0.178433
C       -2.730619   -2.002093    0.056715
C       -1.369991   -1.679718   -0.048345
N       -0.921105   -0.419640   -0.036992
H       -4.723994   -1.197464    0.261810
H       -3.897327    1.171037    0.283078
H       -3.030391   -3.044397    0.041161
H       -0.625398   -2.459439   -0.143957
C       -1.324899    1.951022    0.087996
H       -2.052477    2.756356    0.182861
S        0.270185    2.320223   -0.040507
Ni       0.935291    0.101458   -0.180875
C        2.998251   -0.631974   -0.345044
C        1.849589   -1.564294   -0.318076
H        3.498698   -0.598367   -1.318195
H        2.565773    0.484768   -0.327826
H        1.731803   -2.176271    0.578430
H        1.599072   -2.079312   -1.246836
C        3.979763   -0.664668    0.831039
H        3.451953   -0.664746    1.789878
H        4.580085   -1.577595    0.771043
H        4.659664    0.191677    0.809738

22
Ni-B-c_137, G=-610.614995 a.u.
C       -1.998680    0.557398    0.093220
C       -3.296999    0.010676    0.214066
C       -3.140047   -1.372825    0.175187
C       -1.753286   -1.625536    0.032036
N       -1.071548   -0.475808   -0.016657
H       -4.220634    0.566300    0.315421
H       -3.917628   -2.122752    0.240525
H       -1.248052   -2.580834   -0.034339
C       -1.443043    1.846817    0.056125
H       -2.075225    2.740466    0.133967
O       -0.190800    2.004143   -0.069284
Ni       0.661969    0.205043   -0.182228
C        2.817194   -0.216640   -0.363920
C        1.784011   -1.301779   -0.308134
H        3.317240   -0.157034   -1.336839
H        2.275213    0.822421   -0.346592
H        1.793349   -1.924101    0.589502
H        1.637108   -1.881866   -1.220749
C        3.817128   -0.146858    0.795457
H        3.298438   -0.182415    1.759195
H        4.499746   -1.001871    0.746261
H        4.414875    0.770485    0.762688

22
Ni-B-c_138, G=-933.589361 a.u.
C       -2.070090    0.287609    0.106112
C       -3.297241   -0.432253    0.211897
C       -2.974481   -1.776306    0.147036
C       -1.559783   -1.845386    0.003531
N       -1.020903   -0.626186   -0.020968
H       -4.279795    0.008827    0.320733
H       -3.648246   -2.621641    0.194136
H       -0.942582   -2.730904   -0.079839
C       -1.782539    1.643165    0.108253
H       -2.597987    2.357973    0.206734
S       -0.200575    2.238147   -0.037933
Ni       0.708804    0.086053   -0.178626
C        2.835555   -0.404598   -0.363947
C        1.793720   -1.468629   -0.314522
H        3.331893   -0.336579   -1.337955
H        2.304768    0.655556   -0.339529
H        1.777708   -2.088990    0.583759
H        1.619782   -2.032803   -1.231707
C        3.834646   -0.343450    0.796445
H        3.315510   -0.387836    1.759386
H        4.519063   -1.196471    0.739290
H        4.430162    0.575417    0.771390

22
Ni-B-c_139, G=-630.821239 a.u.
C       -2.054734    0.584836    0.093124
C       -3.314225    0.053655    0.207566
C       -3.175941   -1.364101    0.176316
C       -1.845336   -1.633651    0.044841
O       -1.134879   -0.463795   -0.008382
H       -4.234036    0.615411    0.302816
H       -3.968362   -2.096116    0.243197
H       -1.266514   -2.541969   -0.022540
C       -1.432274    1.872194    0.047432
H       -2.048946    2.774877    0.118687
O       -0.195784    1.963387   -0.072892
Ni       0.730045    0.206642   -0.186671
C        2.860884   -0.246721   -0.357412
C        1.846361   -1.320603   -0.313553
H        3.341998   -0.148772   -1.336073
H        2.273765    0.803924   -0.350415
H        1.807552   -1.933129    0.589872
H        1.652879   -1.872654   -1.235088
C        3.842120   -0.124152    0.811983
H        3.326853   -0.195630    1.774713
H        4.569276   -0.939771    0.750541
H        4.388435    0.822391    0.779473

22
Ni-B-c_140, G=-953.800518 a.u.
C        1.775269   -1.914411   -0.148436
C        3.129368   -1.778058   -0.016207
C        3.383720   -0.393510    0.149584
C        2.165251    0.259584    0.111040
O        1.163273   -0.695258   -0.074999
H        1.124609   -2.763892   -0.293488
H        3.854659   -2.579154   -0.036219
H        4.346493    0.081777    0.282479
C        1.748804    1.597595    0.210845
H        2.519463    2.352761    0.356328
S        0.157558    2.087571    0.118850
Ni      -0.776974    0.115885   -0.168354
C       -2.785507   -0.809585   -0.392952
C       -2.571511    0.665084   -0.282270
H       -3.161760   -1.100200   -1.379445
H       -1.732791   -1.332565   -0.422794
H       -2.914324    1.146920    0.635187
H       -2.740829    1.266973   -1.176321
C       -3.537876   -1.490863    0.755216
H       -3.121885   -1.208250    1.727509
H       -4.587561   -1.182723    0.732387
H       -3.503007   -2.580515    0.665739

33
Ni-B-c_141, G=-800.825391 a.u.
C        2.595355    0.826068    0.114831
C        1.265981   -1.288295   -0.016467
C        2.468833   -1.994184    0.059819
C        3.699020   -1.296084    0.160588
C        3.801648    0.081015    0.190291
C        2.192412    2.150062    0.106428
C        0.296902    0.906827   -0.051605
H        2.457180   -3.076674    0.041222
H        4.610886   -1.886119    0.217360
H        4.755661    0.588495    0.267817
H        2.764421    3.062341    0.161913
N        0.804221    2.159654    0.004922
N        1.400607    0.107361    0.016512
C        0.010893    3.378783   -0.034223
H        0.161934    3.955950    0.883687
H        0.304119    3.990559   -0.893360
H       -1.037661    3.102180   -0.123568
N       -0.011396   -1.664647   -0.116631
C       -0.271573   -3.091860   -0.161467
H       -1.347678   -3.264939   -0.248891
H        0.215559   -3.578437   -1.022297
H        0.077062   -3.609017    0.747490
Ni      -1.249152   -0.138515   -0.179059
C       -3.469538   -0.216351   -0.300247
C       -2.701540    1.079158   -0.253958
H       -3.978629   -0.367765   -1.258716
H       -2.721629   -1.107592   -0.310431
H       -2.872476    1.675365    0.646859
H       -2.763259    1.687235   -1.159650
C       -4.402006   -0.502921    0.882444
H       -3.873443   -0.373005    1.832927
H       -5.247582    0.193436    0.868098
H       -4.800540   -1.523463    0.850976

37
Ni-B-c_142, G=-840.497475 a.u.
C       -2.585208    0.983697   -0.125918
C       -1.378340   -1.152349   -0.011359
C       -2.557600   -1.820761   -0.100951
C       -3.794239   -1.092519   -0.206201
C       -3.817230    0.274147   -0.218367
C       -2.162083    2.293654   -0.099242
C       -0.287372    1.018346    0.060986
H       -2.571846   -2.904778   -0.093086
H       -4.720637   -1.652128   -0.276351
H       -4.746289    0.827408   -0.297207
H       -2.722608    3.213762   -0.148958
N       -0.782776    2.278135    0.015083
N       -1.402963    0.229979   -0.025216
C        0.025817    3.498660    0.044097
H        0.098517    3.922272   -0.961423
H       -0.442310    4.224152    0.712795
H        1.018798    3.251767    0.411475
N       -0.034892   -1.689144    0.102964
C        0.112232   -2.481799    1.361889
H       -0.543592   -3.360534    1.358735
H        1.148996   -2.815456    1.446980
H       -0.133436   -1.849998    2.217736
C        0.302818   -2.530959   -1.084745
H        1.338795   -2.865343   -0.993826
H       -0.348311   -3.410865   -1.148925
H        0.195397   -1.934583   -1.992935
Ni       1.259045   -0.024014    0.179461
C        3.480381   -0.061949    0.286779
C        2.677386    1.207370    0.269561
H        3.990032   -0.217297    1.243337
H        2.743695   -0.969797    0.293145
H        2.797285    1.826593   -0.621827
H        2.693765    1.792149    1.191113
C        4.408314   -0.310114   -0.908036
H        3.876321   -0.179373   -1.856245
H        5.234481    0.407136   -0.883322
H        4.834853   -1.318012   -0.886886

29
Ni-B-c_143, G=-781.437430 a.u.
C        2.575344    0.625994    0.119169
C        1.206580   -1.470194   -0.056954
C        2.386468   -2.197772    0.003897
C        3.632776   -1.522746    0.119860
C        3.763670   -0.150084    0.178624
C        2.187143    1.954821    0.137769
C        0.276958    0.737275   -0.046288
H        2.336973   -3.278955   -0.039171
H        4.533023   -2.130973    0.164145
H        4.729814    0.332379    0.266906
H        2.767601    2.860463    0.211976
N        0.797977    1.981195    0.036086
N        1.372038   -0.077151    0.005611
C        0.011784    3.206341    0.022105
H        0.165011    3.762790    0.952112
H        0.308579    3.833818   -0.824116
H       -1.038782    2.936996   -0.073640
O       -0.017904   -1.850089   -0.161817
Ni      -1.250590   -0.324455   -0.196550
C       -3.475859   -0.497430   -0.324467
C       -2.743753    0.823093   -0.254091
H       -3.983902   -0.638333   -1.285067
H       -2.709335   -1.362230   -0.353340
H       -2.929906    1.399361    0.656722
H       -2.818685    1.446033   -1.148767
C       -4.400977   -0.825710    0.853339
H       -3.873608   -0.706642    1.805965
H       -5.260045   -0.145965    0.854835
H       -4.777885   -1.853105    0.799742

37
Ni-B-c_144, G=-1127.131259 a.u.
C       -2.499070    1.358874   -0.112055
C       -1.616861   -0.930891   -0.035072
C       -2.891562   -1.404272   -0.123748
C       -4.011899   -0.509625   -0.209349
C       -3.823273    0.843663   -0.203773
C       -1.912798    2.602778   -0.077188
C       -0.214151    1.092410    0.053447
H       -3.064733   -2.475446   -0.129775
H       -5.012422   -0.922607   -0.278603
H       -4.655403    1.536277   -0.267460
H       -2.353620    3.586237   -0.114396
N       -0.550841    2.409775    0.021989
N       -1.428560    0.451106   -0.029964
C        0.399033    3.523635    0.080860
H        1.068869    3.488709   -0.779352
H       -0.162461    4.458087    0.063082
H        0.979885    3.469173    1.002044
C       -0.211941   -2.941958    1.539283
H       -1.071573   -3.609055    1.421725
H        0.693407   -3.548542    1.644470
H       -0.337471   -2.348927    2.449459
C       -0.008713   -2.967785   -1.361331
H        0.899977   -3.577480   -1.326855
H       -0.878800   -3.631622   -1.354198
H       -0.002674   -2.391396   -2.290618
P       -0.016380   -1.822946    0.085488
Ni       1.344520    0.019551    0.172915
C        3.541856    0.044678    0.296197
C        2.749211    1.305527    0.274596
H        4.040703   -0.120943    1.256635
H        2.801447   -0.881141    0.302113
H        2.858444    1.921613   -0.618707
H        2.735866    1.886150    1.196982
C        4.466660   -0.221605   -0.897228
H        3.938866   -0.077514   -1.845749
H        5.309369    0.476031   -0.869339
H        4.868304   -1.239579   -0.877416

29
Ni-B-c_145, G=-1104.413485 a.u.
C        2.548051    0.892319    0.122906
C        1.495524   -1.347360   -0.017719
C        2.755915   -1.896470    0.070209
C        3.912339   -1.073462    0.183259
C        3.833879    0.297840    0.210681
C        2.025707    2.168355    0.107201
C        0.253194    0.750305   -0.073705
H        2.852342   -2.975582    0.052274
H        4.884566   -1.553946    0.249855
H        4.712881    0.926377    0.297114
H        2.512276    3.128843    0.165805
N        0.651758    2.046477   -0.015407
N        1.429824    0.047822    0.010804
C       -0.245016    3.195168   -0.021780
H       -0.527586    3.467202    1.000249
H        0.262895    4.040435   -0.492395
H       -1.138730    2.944058   -0.588067
S       -0.028114   -2.168524   -0.158385
Ni      -1.310669   -0.265550   -0.204954
C       -3.516364   -0.320908   -0.277085
C       -2.755423    0.973596   -0.253125
H       -4.055429   -0.471637   -1.218885
H       -2.769370   -1.218707   -0.323449
H       -2.889599    1.574791    0.649281
H       -2.827386    1.573163   -1.163385
C       -4.401048   -0.621261    0.938270
H       -3.838485   -0.491226    1.868772
H       -5.254329    0.065451    0.957821
H       -4.787115   -1.646269    0.915419

33
Ni-B-c_146, G=-1144.067712 a.u.
C       -2.502303    1.147606   -0.097958
C       -1.569569   -1.109059   -0.257315
C       -2.819488   -1.606753   -0.463438
C       -3.958572   -0.732598   -0.467771
C       -3.807833    0.614274   -0.288924
C       -1.946146    2.391724    0.093779
C       -0.216483    0.914369    0.098444
H       -2.950008   -2.670769   -0.626604
H       -4.944028   -1.157838   -0.622827
H       -4.657264    1.288382   -0.294743
H       -2.409975    3.363474    0.154309
N       -0.582791    2.218088    0.208280
N       -1.408533    0.260363   -0.084243
C        0.347447    3.333346    0.404924
H        0.972967    3.458818   -0.480862
H       -0.230615    4.242705    0.571184
H        0.975037    3.140774    1.275194
S       -0.047710   -2.040287   -0.228965
C       -0.134568   -2.845598    1.428954
H       -0.967763   -3.549822    1.441507
H        0.804013   -3.392034    1.549948
H       -0.240573   -2.100314    2.218199
Ni       1.333624   -0.156157    0.075016
C        3.543377   -0.177391    0.115024
C        2.745737    1.080988    0.256923
H        4.088594   -0.427276    1.031163
H        2.808331   -1.091244    0.063879
H        2.823890    1.790005   -0.568759
H        2.773624    1.563231    1.234718
C        4.416547   -0.308833   -1.138327
H        3.843733   -0.086810   -2.044552
H        5.248320    0.399909   -1.079515
H        4.833989   -1.315800   -1.233400

28
Ni-B-c_147, G=-1148.941488 a.u.
C        3.865688   -1.325023    0.129978
C        2.557090   -1.806583    0.042285
C        1.382801   -1.060414   -0.017862
C        4.343800   -0.009545    0.179195
C        1.202793    0.320225   -0.006842
C        3.623209    1.182891    0.152873
C        2.238523    1.358021    0.071189
H        4.628464   -2.098810    0.164742
H        2.440903   -2.885742    0.018029
H        5.423290    0.092811    0.246649
H        4.208705    2.098469    0.201857
C        0.188357    2.266044   -0.040809
H       -0.652880    2.943941   -0.082627
C        1.533479    2.581811    0.045820
H        1.964391    3.572653    0.086245
N       -0.019197    0.913664   -0.072342
Cl      -0.119767   -2.004212   -0.125873
Ni      -1.595466   -0.112443   -0.186446
C       -3.785330   -0.054587   -0.280967
C       -2.956225    1.181695   -0.246824
H       -4.286370   -0.198370   -1.243649
H       -3.053970   -0.985839   -0.304900
H       -3.000720    1.779311    0.665517
H       -2.902491    1.775488   -1.160242
C       -4.708261   -0.322393    0.912692
H       -4.175823   -0.202924    1.861483
H       -5.536937    0.391991    0.893727
H       -5.128654   -1.331475    0.875528

28
Ni-B-c_148, G=-1148.975809 a.u.
C        2.514562   -2.036195    0.065405
C        1.364006   -1.288260   -0.006620
C        1.370981    0.127078    0.007260
C        2.643179    0.774862    0.099766
C        3.826825   -0.005171    0.174142
C        3.764026   -1.379518    0.157537
H        2.463803   -3.119770    0.051293
C        2.662526    2.191209    0.112318
H        4.783144    0.504088    0.244038
H        4.669310   -1.974606    0.214254
C        1.480135    2.890941    0.036111
C        0.269885    2.180653   -0.052007
H        3.615129    2.708627    0.181757
H        1.457787    3.974815    0.042396
H       -0.669196    2.715077   -0.112508
N        0.198410    0.848829   -0.066474
Cl      -0.197361   -2.113219   -0.123713
Ni      -1.453602   -0.121670   -0.187002
C       -3.644497    0.016576   -0.291331
C       -2.774065    1.221096   -0.256182
H       -4.144902   -0.114022   -1.256341
H       -2.942500   -0.938066   -0.312803
H       -2.805024    1.821609    0.655277
H       -2.698478    1.809807   -1.171873
C       -4.578123   -0.222703    0.900100
H       -4.045467   -0.118250    1.850503
H       -5.385228    0.515832    0.877263
H       -5.027880   -1.218874    0.862248

28
Ni-B-c_149, G=-788.578753 a.u.
C        3.677200   -1.603276    0.080439
C        2.338599   -1.989529   -0.017861
C        1.246896   -1.138298   -0.055075
C        4.247056   -0.322742    0.163109
C        1.169915    0.244218   -0.009352
C        3.625668    0.925735    0.169383
C        2.256767    1.211383    0.093670
H        4.386520   -2.426624    0.094793
H        2.113933   -3.050712   -0.071095
H        5.331130   -0.305174    0.231913
H        4.284841    1.788074    0.241990
C        0.252046    2.230294    0.004089
H       -0.552865    2.952420   -0.020979
C        1.615427    2.471312    0.098541
H        2.095438    3.437950    0.163325
N       -0.023725    0.892649   -0.061092
F        0.012695   -1.742685   -0.155151
Ni      -1.560867   -0.174266   -0.197478
C       -3.750592   -0.299920   -0.298902
C       -3.011527    0.998519   -0.245935
H       -4.243771   -0.459259   -1.263238
H       -2.958713   -1.168441   -0.336120
H       -3.103794    1.581170    0.672719
H       -3.000971    1.608255   -1.150593
C       -4.655163   -0.641729    0.889840
H       -4.130071   -0.506687    1.840685
H       -5.525273    0.021777    0.882894
H       -5.014072   -1.673484    0.835422

28
Ni-B-c_150, G=-788.612012 a.u.
C        2.254110   -2.239040    0.010784
C        1.194940   -1.379349   -0.041972
C        1.320311    0.020747    0.000237
C        2.631636    0.568348    0.104171
C        3.741424   -0.317074    0.160175
C        3.554949   -1.682107    0.114495
H        2.096118   -3.311455   -0.026243
C        2.733435    1.981957    0.144385
H        4.740986    0.098903    0.239335
H        4.407602   -2.351326    0.157536
C        1.591731    2.752045    0.082669
C        0.333993    2.125426   -0.019534
H        3.712735    2.445280    0.223305
H        1.639084    3.834833    0.111069
H       -0.574495    2.713654   -0.069702
N        0.190820    0.802619   -0.059920
F       -0.099740   -1.857287   -0.144168
Ni      -1.421174   -0.200612   -0.196152
C       -3.616137   -0.202861   -0.308571
C       -2.808939    1.052073   -0.257391
H       -4.107373   -0.344764   -1.276623
H       -2.868911   -1.112945   -0.333556
H       -2.878697    1.642509    0.658828
H       -2.766517    1.656441   -1.165253
C       -4.545854   -0.493786    0.874467
H       -4.022963   -0.379636    1.829230
H       -5.382205    0.211568    0.855987
H       -4.954172   -1.506963    0.821783

30
Ni-B-c_151, G=-744.665599 a.u.
C        2.512686    1.755640    0.161506
C        1.254408    1.021704    0.042205
C        3.682752    1.058636    0.211199
C        1.382128   -0.418878   -0.012779
C        2.623127   -1.139085    0.040306
C        3.766603   -0.400987    0.151728
C        2.222866   -2.536885   -0.050813
H        2.871091   -3.401973   -0.045263
C        0.860782   -2.533165   -0.145142
H        4.616372    1.605551    0.299892
H        4.749974   -0.861081    0.198438
H        0.184532   -3.372231   -0.230577
N        0.343311   -1.213809   -0.121002
H        2.523107    2.837421    0.210466
C       -0.326748    2.864022    0.012277
H       -0.876919    3.111964   -0.901033
H       -0.998751    3.036608    0.858969
H        0.541492    3.519692    0.100353
N        0.020262    1.451172   -0.024305
Ni      -1.252575   -0.002790   -0.180070
C       -3.393985   -0.499002   -0.314160
C       -2.910513    0.904900   -0.255189
H       -3.826590   -0.758595   -1.285843
H       -2.443412   -1.213795   -0.334292
H       -3.132877    1.461290    0.657577
H       -3.008760    1.503809   -1.161992
C       -4.228916   -1.016087    0.862633
H       -3.758298   -0.773725    1.820768
H       -5.215611   -0.543565    0.838467
H       -4.369408   -2.099680    0.810551

32
Ni-B-c_152, G=-783.599333 a.u.
C       -3.570881    1.529213    0.119761
C       -2.238653    1.868095    0.030123
C       -1.083468    1.015841   -0.032348
C       -4.235407    0.273164    0.178945
C       -1.201225   -0.418726   -0.005699
C       -3.679663   -0.986238    0.160275
C       -2.308582   -1.315527    0.077106
H       -4.245261    2.384510    0.151509
H       -5.319414    0.325983    0.247442
H       -4.368531   -1.828231    0.215425
C       -0.364255   -2.457595   -0.033030
H        0.413942   -3.207713   -0.073446
C       -1.732854   -2.623561    0.057117
H       -2.273118   -3.560248    0.103920
N       -0.045932   -1.125033   -0.070816
N        0.171872    1.453290   -0.118483
C        0.441817    2.881840   -0.156926
H       -0.025416    3.374756   -1.023317
H        0.092764    3.400059    0.749513
H        1.520354    3.040450   -0.231273
H       -2.035139    2.933810    0.003051
Ni       1.462360   -0.031243   -0.180532
C        3.659732    0.024055   -0.281712
C        2.902231   -1.263866   -0.250583
H        4.165241    0.202052   -1.237368
H        2.888016    0.917331   -0.290268
H        3.024665   -1.865342    0.652961
H        2.929254   -1.863563   -1.161910
C        4.574196    0.328758    0.909699
H        4.046079    0.167548    1.855330
H        5.442008   -0.339173    0.888908
H        4.938979    1.362052    0.893142

32
Ni-B-c_153, G=-783.616980 a.u.
C       -2.162845    2.132623    0.055197
C       -1.059391    1.258398   -0.018379
C       -1.362639   -0.153896    0.007948
C       -2.697380   -0.647257    0.102190
C       -3.766080    0.280228    0.173200
C       -3.474910    1.634432    0.148181
H       -2.003986    3.205148    0.040051
C       -2.851597   -2.055794    0.117091
H       -4.788138   -0.078848    0.245199
H       -4.292384    2.350393    0.202353
C       -1.747133   -2.880442    0.042321
C       -0.464247   -2.310817   -0.048459
H       -3.851351   -2.477885    0.187861
H       -1.848509   -3.960960    0.052240
H        0.426493   -2.923996   -0.108749
N       -0.285464   -0.990910   -0.064307
N        0.249727    1.567439   -0.111077
C        0.610549    2.969416   -0.143282
H        0.291771    3.507273    0.766181
H        1.697009    3.070229   -0.221397
H        0.165508    3.499155   -1.003090
Ni       1.344322   -0.017227   -0.180726
C        3.535499   -0.139410   -0.294803
C        2.688168   -1.368041   -0.260829
H        4.045676    0.005627   -1.253469
H        2.829787    0.809873   -0.298821
H        2.780167   -1.978606    0.641166
H        2.674531   -1.967332   -1.173676
C        4.474849    0.101524    0.891811
H        3.942376   -0.024702    1.840255
H        5.296114   -0.622720    0.864799
H        4.907018    1.108231    0.874013

36
Ni-B-c_154, G=-823.258612 a.u.
C       -3.672035   -1.381917   -0.147321
C       -2.321551   -1.729135   -0.059295
C       -1.204078   -0.891298    0.007778
C       -4.289115   -0.123788   -0.192917
C       -1.223234    0.501719   -0.000292
C       -3.702451    1.139299   -0.161295
C       -2.341561    1.447700   -0.075751
H       -4.354528   -2.227565   -0.186659
H       -2.123020   -2.796756   -0.041023
H       -5.373380   -0.139451   -0.262171
H       -4.380778    1.988617   -0.208561
N       -0.058065    1.199423    0.070531
C       -0.370809    2.525076    0.044759
H        0.411887    3.270315    0.091331
N        0.148971   -1.470240    0.097721
C        0.296780   -2.281659    1.342935
H        0.076484   -1.656307    2.210631
H       -0.369187   -3.153159    1.345903
H        1.329048   -2.633219    1.407927
C        0.452270   -2.301808   -1.105107
H        0.342521   -1.691484   -2.003973
H        1.484565   -2.651904   -1.033575
H       -0.207592   -3.174939   -1.177387
C       -1.742976    2.725664   -0.043386
H       -2.254471    3.677647   -0.080272
Ni       1.473582    0.138611    0.172179
C        3.670119    0.154814    0.281937
C        2.866458    1.408450    0.259110
H        4.160502   -0.019989    1.245021
H        2.914616   -0.763471    0.275832
H        2.947958    2.020650   -0.641187
H        2.839445    1.995310    1.178285
C        4.602821   -0.113071   -0.903776
H        4.086518    0.041547   -1.856721
H        5.447912    0.580891   -0.860929
H        5.001026   -1.132409   -0.885523

36
Ni-B-c_155, G=-823.297311 a.u.
C       -2.244012   -2.002234   -0.085261
C       -1.168838   -1.140907   -0.007124
C       -1.392320    0.257835   -0.016621
C       -2.719623    0.770357   -0.105634
C       -3.801377   -0.144122   -0.184613
C       -3.564597   -1.500729   -0.174505
H       -2.089522   -3.076855   -0.079049
C       -2.880110    2.179116   -0.109554
H       -4.814288    0.241397   -0.252680
H       -4.392185   -2.200006   -0.234890
C       -1.772096    2.992975   -0.028816
C       -0.492321    2.409398    0.056122
H       -3.878499    2.602207   -0.176186
H       -1.860873    4.073593   -0.029099
H        0.394558    3.027820    0.120401
N       -0.301658    1.093356    0.062190
N        0.224033   -1.585847    0.088418
C        0.442305   -2.386658    1.329977
H       -0.151072   -3.308875    1.321282
H        1.500082   -2.651937    1.399636
H        0.162421   -1.789507    2.200300
C        0.611429   -2.384258   -1.112542
H        1.668823   -2.649151   -1.036296
H        0.023292   -3.306878   -1.187500
H        0.453439   -1.785666   -2.012057
Ni       1.332629    0.140647    0.171147
C        3.524569    0.332814    0.299136
C        2.625866    1.518317    0.271180
H        4.016199    0.192085    1.267199
H        2.840650   -0.640090    0.283318
H        2.670872    2.136404   -0.628259
H        2.550000    2.099818    1.191649
C        4.486204    0.138576   -0.877857
H        3.969553    0.255786   -1.835912
H        5.276110    0.894081   -0.824805
H        4.959726   -0.847811   -0.856758

26
Ni-B-c_156, G=-725.242445 a.u.
C       -2.409844   -1.968867    0.155897
C       -1.184412   -1.177140    0.036907
C       -3.600277   -1.309417    0.212476
C       -1.363292    0.251566   -0.008960
C       -2.613472    0.934354    0.050488
C       -3.732231    0.158465    0.161053
C       -2.238627    2.346610   -0.035346
H       -2.902469    3.200365   -0.024370
C       -0.873183    2.372223   -0.133023
H       -4.519290   -1.880825    0.300638
H       -4.731720    0.581846    0.213318
H       -0.215329    3.225757   -0.215837
N       -0.333418    1.065881   -0.116040
H       -2.342225   -3.050516    0.195631
O       -0.009440   -1.618132   -0.028338
Ni       1.275806   -0.153340   -0.185059
C        3.445529    0.182847   -0.313810
C        2.862393   -1.173805   -0.263860
H        3.890465    0.424665   -1.284584
H        2.531296    0.964741   -0.336975
H        2.993185   -1.754336    0.651010
H        2.867285   -1.774923   -1.174112
C        4.298705    0.646238    0.871120
H        3.812621    0.418474    1.824832
H        5.259192    0.122579    0.844584
H        4.496130    1.721149    0.828846

28
Ni-B-c_157, G=-764.209061 a.u.
C        3.476955   -1.745516    0.063357
C        2.135489   -2.046271   -0.036342
C        1.020344   -1.150545   -0.073595
C        4.165218   -0.504453    0.157351
C        1.166840    0.267460   -0.006483
C        3.648814    0.774262    0.174156
C        2.289065    1.147810    0.100663
H        4.133329   -2.614681    0.071597
H        1.857600   -3.095572   -0.096683
H        5.247675   -0.584951    0.224554
H        4.365654    1.590383    0.252668
C        0.353233    2.308697    0.019761
H       -0.411680    3.073697   -0.000141
C        1.728985    2.457483    0.115016
H        2.275561    3.388853    0.186728
O       -0.179741   -1.605811   -0.171552
N        0.013910    0.988401   -0.053176
Ni      -1.473366   -0.135655   -0.196477
C       -3.664855   -0.328730   -0.303293
C       -2.978445    1.002496   -0.238437
H       -4.164319   -0.502777   -1.262756
H       -2.852322   -1.173340   -0.338297
H       -3.134462    1.573540    0.679790
H       -3.039431    1.623644   -1.133911
C       -4.560390   -0.709347    0.880810
H       -4.037146   -0.552119    1.829821
H       -5.458810   -0.082890    0.881165
H       -4.874366   -1.757842    0.833664

28
Ni-B-c_158, G=-764.228201 a.u.
C        2.075803   -2.290657   -0.002488
C        0.995116   -1.401587   -0.058506
C        1.313469   -0.000624   -0.000479
C        2.649390    0.483905    0.107632
C        3.702987   -0.460473    0.160322
C        3.396621   -1.811229    0.104830
H        1.876116   -3.356993   -0.043756
C        2.807303    1.892141    0.153184
H        4.730354   -0.118608    0.242701
H        4.206032   -2.536652    0.145185
C        1.703034    2.718236    0.093234
C        0.415177    2.154634   -0.013145
H        3.806534    2.313371    0.235474
H        1.806172    3.797987    0.126563
H       -0.473258    2.773432   -0.062263
N        0.232036    0.839275   -0.057809
O       -0.263149   -1.739669   -0.158559
Ni      -1.360756   -0.177745   -0.196911
C       -3.561689   -0.198648   -0.310185
C       -2.781319    1.079483   -0.254692
H       -4.069276   -0.346221   -1.269822
H       -2.812764   -1.101589   -0.335413
H       -2.907951    1.668997    0.657288
H       -2.803999    1.695430   -1.156477
C       -4.484828   -0.505767    0.874137
H       -3.954658   -0.377041    1.823605
H       -5.337855    0.181213    0.865483
H       -4.869726   -1.530531    0.835011

32
Ni-B-c_159, G=-803.845193 a.u.
C       -3.668497    1.430659    0.126051
C       -2.328318    1.814720    0.037354
C       -1.204446    0.987646   -0.022434
C       -4.264567    0.162681    0.179254
C       -1.189779   -0.414083   -0.005548
C       -3.653579   -1.087437    0.156491
C       -2.285532   -1.369003    0.074390
H       -4.366651    2.263564    0.159268
H       -5.348755    0.160937    0.247052
H       -4.313912   -1.950457    0.208247
O        0.071526    1.503578   -0.108867
N       -0.011594   -1.084500   -0.071325
C       -0.299691   -2.421440   -0.037870
H        0.497294   -3.151209   -0.079551
C       -1.663560   -2.641892    0.050295
H       -2.162441   -3.600190    0.092674
C        0.287277    2.935151   -0.147758
H       -0.082232    3.396148    0.771517
H        1.365640    3.063691   -0.219712
H       -0.198276    3.364761   -1.027401
H       -2.156335    2.884255    0.013134
Ni       1.518313   -0.016034   -0.180768
C        3.715283    0.028823   -0.281613
C        2.932211   -1.241808   -0.255989
H        4.210145    0.199887   -1.242999
H        2.946192    0.926173   -0.291527
H        3.014065   -1.847589    0.648464
H        2.911272   -1.832202   -1.173018
C        4.633711    0.315820    0.910603
H        4.109045    0.168574    1.859950
H        5.484786   -0.371513    0.882728
H        5.023258    1.337978    0.883513

32
Ni-B-c_160, G=-803.829687 a.u.
C        3.747179   -0.985412    0.107972
C        2.363945   -1.326452    0.009786
C        1.275029   -0.467940   -0.025372
C        4.259451    0.277596    0.185930
C        1.070950    0.954946    0.013726
C        3.553967    1.524777    0.187617
C        2.219298    1.828016    0.116068
H        4.444335   -1.818749    0.120516
H        5.340283    0.361362    0.255974
H        4.203458    2.394317    0.259408
O        0.121774   -1.214291   -0.124791
N       -0.181673    1.380853   -0.048364
H        1.987216    2.885992    0.140204
C       -0.457104    2.819695   -0.016971
H       -1.530002    2.980824   -0.082400
H       -0.100938    3.273507    0.916326
H        0.016321    3.334597   -0.862238
C        0.478491   -2.550400   -0.153109
C        1.821058   -2.663862   -0.074022
H        2.388381   -3.584087   -0.073582
H       -0.337785   -3.251327   -0.230629
Ni      -1.516906    0.035315   -0.177504
C       -3.669747   -0.428178   -0.288044
C       -3.140623    0.966120   -0.238666
H       -4.121396   -0.673627   -1.254679
H       -2.745351   -1.161408   -0.308887
H       -3.337583    1.529952    0.675493
H       -3.232687    1.565134   -1.146099
C       -4.518542   -0.903888    0.895589
H       -4.031773   -0.677124    1.849456
H       -5.484130   -0.389346    0.875786
H       -4.707566   -1.980575    0.849304

32
Ni-B-c_161, G=-803.880324 a.u.
C       -2.253746    2.075143    0.062227
C       -1.173484    1.225954   -0.009533
C       -1.353607   -0.181803    0.008322
C       -2.668948   -0.717505    0.101318
C       -3.772172    0.173772    0.174966
C       -3.561171    1.532730    0.155308
H       -2.126962    3.151004    0.049106
C       -2.792459   -2.129423    0.113680
H       -4.776329   -0.232085    0.246035
H       -4.402524    2.215651    0.211236
C       -1.664730   -2.917754    0.036646
C       -0.399522   -2.307005   -0.052911
H       -3.779801   -2.576989    0.183670
H       -1.729212   -4.000073    0.043450
H        0.501292   -2.905228   -0.114655
N       -0.241169   -0.985409   -0.066613
C        0.451997    3.031672   -0.139002
H        0.108782    3.507735    0.783400
H        1.535173    3.106179   -0.217631
H       -0.020107    3.490070   -1.012059
O        0.150995    1.619025   -0.103417
Ni       1.383188   -0.003360   -0.181206
C        3.580685   -0.112058   -0.293026
C        2.714618   -1.325167   -0.265531
H        4.078823    0.030348   -1.257437
H        2.870707    0.834178   -0.297116
H        2.765090   -1.936936    0.637807
H        2.654415   -1.910938   -1.184455
C        4.521713    0.114918    0.894627
H        3.994601   -0.000641    1.846974
H        5.328025   -0.624117    0.860149
H        4.973941    1.110742    0.866383

30
Ni-B-c_162, G=-1031.271711 a.u.
C        2.874243    1.435748    0.167842
C        1.540044    0.901807    0.055728
C        3.946330    0.582260    0.203575
C        1.420505   -0.534517   -0.013160
C        2.554840   -1.419332    0.025391
C        3.802691   -0.854392    0.133032
C        1.987279   -2.746631   -0.070148
H        2.521427   -3.686344   -0.074841
C        0.632491   -2.570783   -0.154454
H        4.948437    0.990444    0.288077
H        4.699857   -1.466916    0.167083
H       -0.139442   -3.323409   -0.239756
N        0.279219   -1.210053   -0.119669
H        3.029037    2.507982    0.223676
C       -0.013021    3.448351    0.052131
H        0.998976    3.845383    0.162895
H       -0.460061    3.844208   -0.866690
H       -0.627338    3.777992    0.897240
P       -0.004733    1.620788   -0.015641
Ni      -1.349884   -0.077122   -0.186017
C       -3.494308   -0.650067   -0.307386
C       -3.047138    0.773455   -0.269772
H       -3.952233   -0.913538   -1.266555
H       -2.546824   -1.348531   -0.350015
H       -3.293026    1.337884    0.631682
H       -3.168397    1.355616   -1.184690
C       -4.298956   -1.158946    0.894819
H       -3.801667   -0.913861    1.838833
H       -5.286537   -0.687782    0.897462
H       -4.439005   -2.242889    0.850784

36
Ni-B-c_163, G=-1109.892884 a.u.
C        3.904830    1.006392   -0.171907
C        2.592580    1.481256   -0.093485
C        1.391544    0.765097   -0.015777
C        4.386480   -0.309127   -0.194819
C        1.254204   -0.625467   -0.000346
C        3.668752   -1.501801   -0.144338
C        2.283969   -1.675269   -0.058053
H        4.669330    1.778372   -0.222851
H        2.503893    2.565217   -0.093354
H        5.466401   -0.411340   -0.260743
H        4.256222   -2.417193   -0.175543
N        0.025447   -1.226590    0.078877
C        0.233599   -2.574756    0.074135
H       -0.606012   -3.253519    0.130523
C       -0.080642    2.779887    1.521763
H        0.046739    2.201522    2.441284
H        0.763605    3.467132    1.407724
H       -1.000050    3.367688    1.610999
C       -0.259956    2.765640   -1.379130
H       -0.248415    2.178346   -2.301725
H       -1.182516    3.354919   -1.359038
H        0.592747    3.451913   -1.377641
C        1.580950   -2.895645   -0.007510
H        2.008055   -3.888896   -0.028110
P       -0.247126    1.637798    0.081698
Ni      -1.570640   -0.211926    0.176522
C       -3.744937   -0.411997    0.283937
C       -2.877297   -1.606774    0.272511
H       -4.245039   -0.251888    1.244472
H       -3.040639    0.569541    0.282497
H       -2.894923   -2.222641   -0.627925
H       -2.790178   -2.174744    1.199013
C       -4.675050   -0.187328   -0.912509
H       -4.143236   -0.328755   -1.858828
H       -5.495177   -0.910800   -0.872619
H       -5.108276    0.817586   -0.905189

36
Ni-B-c_164, G=-1109.928854 a.u.
C        2.528736    1.764248   -0.117560
C        1.366949    1.016235   -0.029335
C        1.448242   -0.405947   -0.019757
C        2.730353   -1.033459   -0.100817
C        3.893957   -0.225357   -0.190082
C        3.797451    1.147523   -0.198580
H        2.475168    2.849742   -0.125255
C        2.792860   -2.448430   -0.088447
H        4.862844   -0.712678   -0.251343
H        4.690161    1.760846   -0.266855
C        1.629982   -3.176143    0.000914
C        0.401757   -2.493488    0.077300
H        3.759561   -2.940616   -0.149351
H        1.633342   -4.260304    0.014072
H       -0.520733   -3.053670    0.148173
N        0.291028   -1.165081    0.068326
C       -0.483422    2.844273   -1.374716
H       -0.419991    2.263508   -2.299222
H       -1.461270    3.335279   -1.340600
H        0.295174    3.613787   -1.381003
P       -0.315993    1.723543    0.080666
C       -0.284205    2.868921    1.525983
H        0.488203    3.636475    1.413609
H       -1.257676    3.361492    1.616617
H       -0.096264    2.303408    2.442996
Ni      -1.416126   -0.256061    0.176850
C       -3.579353   -0.576609    0.295806
C       -2.654875   -1.723735    0.279849
H       -4.079332   -0.436314    1.259561
H       -2.919364    0.439784    0.291218
H       -2.649002   -2.339147   -0.621483
H       -2.536929   -2.285729    1.207035
C       -4.523199   -0.391206   -0.896312
H       -3.990790   -0.510683   -1.845277
H       -5.311988   -1.148486   -0.851573
H       -4.998295    0.594476   -0.886887

26
Ni-B-c_165, G=-1048.225424 a.u.
C       -2.748479   -1.704643    0.175790
C       -1.435941   -1.092159    0.058733
C       -3.860711   -0.911631    0.213442
C       -1.408471    0.328201   -0.009857
C       -2.571600    1.155892    0.029287
C       -3.792467    0.542535    0.140370
C       -2.053994    2.512448   -0.070099
H       -2.624460    3.431393   -0.075237
C       -0.686865    2.390648   -0.156770
H       -4.841087   -1.368938    0.300923
H       -4.719418    1.108709    0.175928
H        0.054105    3.172877   -0.244463
N       -0.292095    1.051785   -0.119651
H       -2.825453   -2.785205    0.231649
S        0.029516   -1.915667   -0.000932
Ni       1.318207   -0.092774   -0.181149
C        3.486628    0.385486   -0.311764
C        2.974875   -1.011429   -0.261860
H        3.945725    0.627442   -1.276086
H        2.560434    1.120606   -0.353075
H        3.173951   -1.583033    0.646896
H        3.046109   -1.609411   -1.172110
C        4.313934    0.872455    0.883399
H        3.814694    0.647786    1.831339
H        5.284090    0.366400    0.881722
H        4.492456    1.950412    0.833145

28
Ni-B-c_166, G=-1087.182454 a.u.
C        3.788888   -1.399802    0.123215
C        2.481563   -1.843668    0.034252
C        1.269366   -1.105457   -0.028333
C        4.324466   -0.092218    0.178989
C        1.212053    0.310958   -0.006921
C        3.645928    1.109865    0.157522
C        2.255076    1.311155    0.074774
H        4.533166   -2.193909    0.155683
H        2.349348   -2.922194    0.007100
H        5.408216   -0.033104    0.247204
H        4.250714    2.013893    0.210342
C        0.229696    2.282960   -0.034888
H       -0.600937    2.974319   -0.075030
C        1.582917    2.561281    0.053965
H        2.044737    3.538805    0.099055
N        0.003571    0.937161   -0.071420
S       -0.226978   -1.975031   -0.137396
Ni      -1.548695   -0.102845   -0.186391
C       -3.732436   -0.063694   -0.281743
C       -2.942004    1.197495   -0.240923
H       -4.242323   -0.219952   -1.238479
H       -2.987678   -0.989079   -0.305335
H       -3.026142    1.789879    0.672504
H       -2.934498    1.803254   -1.148150
C       -4.646310   -0.361431    0.911743
H       -4.109767   -0.221530    1.855803
H       -5.501591    0.322643    0.901498
H       -5.028352   -1.387669    0.885125

28
Ni-B-c_167, G=-1087.205986 a.u.
C        2.442145   -2.075902    0.059191
C        1.264611   -1.335348   -0.016243
C        1.380357    0.090388    0.006419
C        2.662951    0.720072    0.101984
C        3.827774   -0.083282    0.175997
C        3.704825   -1.457397    0.154132
H        2.375820   -3.159577    0.043223
C        2.704978    2.134710    0.117363
H        4.799503    0.396724    0.248462
H        4.593271   -2.081021    0.210302
C        1.536891    2.859120    0.041146
C        0.312687    2.171499   -0.050271
H        3.667805    2.634824    0.189293
H        1.536853    3.943997    0.050095
H       -0.622059    2.713619   -0.111273
N        0.228132    0.843129   -0.067057
S       -0.316464   -2.083528   -0.136414
Ni      -1.419803   -0.111714   -0.188694
C       -3.597590    0.027133   -0.289748
C       -2.764780    1.257437   -0.243855
H       -4.107734   -0.112359   -1.248888
H       -2.885037   -0.927541   -0.314270
H       -2.835721    1.849363    0.671727
H       -2.740688    1.865525   -1.150013
C       -4.522502   -0.247345    0.900666
H       -3.984348   -0.125947    1.846298
H       -5.358048    0.460768    0.889581
H       -4.932726   -1.262345    0.870242

32
Ni-B-c_168, G=-1126.830837 a.u.
C        3.855613    1.150031   -0.398590
C        2.539651    1.619616   -0.393434
C        1.354961    0.897905   -0.213693
C        4.350561   -0.152581   -0.253893
C        1.219570   -0.478558   -0.023916
C        3.644385   -1.338703   -0.064803
C        2.261218   -1.514351    0.036529
H        4.610842    1.917173   -0.551993
H        2.424470    2.687073   -0.561788
H        5.431666   -0.250183   -0.303105
H        4.240733   -2.245123    0.016031
C        0.219369   -2.410168    0.294139
H       -0.615493   -3.081563    0.440620
C        1.568012   -2.726586    0.239625
H        2.005559   -3.710447    0.338881
N        0.002118   -1.070628    0.138947
S       -0.207170    1.810183   -0.302736
C       -0.131177    2.827534    1.230205
H       -1.070049    3.385075    1.268947
H       -0.034433    2.192908    2.112178
H        0.700320    3.531273    1.163156
Ni      -1.569395   -0.032668    0.094612
C       -3.756640   -0.139178    0.178228
C       -2.911103   -1.349711    0.324391
H       -4.276757    0.130659    1.103064
H       -3.035802    0.808654    0.084877
H       -2.934089   -2.068277   -0.496652
H       -2.861482   -1.810127    1.311809
C       -4.658783   -0.044099   -1.056597
H       -4.107334   -0.289288   -1.969720
H       -5.483862   -0.755798   -0.955208
H       -5.085150    0.957248   -1.168226

32
Ni-B-c_169, G=-1126.866982 a.u.
C       -2.480413   -1.862984   -0.498558
C       -1.329140   -1.138991   -0.253638
C       -1.390169    0.268318   -0.062804
C       -2.666239    0.911290   -0.098700
C       -3.831387    0.134405   -0.332656
C       -3.741152   -1.224494   -0.530950
H       -2.416761   -2.933330   -0.670833
C       -2.713867    2.312479    0.103700
H       -4.794970    0.634814   -0.358353
H       -4.632644   -1.813605   -0.719410
C       -1.547147    3.007644    0.323721
C       -0.326681    2.308200    0.333344
H       -3.673315    2.821672    0.082536
H       -1.543450    4.079834    0.484550
H        0.601631    2.840069    0.495492
N       -0.232553    0.991595    0.145658
S        0.271980   -1.945735   -0.216990
C        0.253184   -2.748095    1.442692
H       -0.522009   -3.516276    1.458501
H        1.230852   -3.219150    1.570824
H        0.082964   -2.012388    2.230098
Ni       1.430041    0.031375    0.090543
C        3.616666    0.240002    0.112279
C        2.724009    1.411887    0.271576
H        4.174828    0.001812    1.023678
H        2.932593   -0.738096    0.053703
H        2.695429    2.122712   -0.556448
H        2.687133    1.879026    1.257035
C        4.481710    0.164051   -1.150021
H        3.892582    0.376263   -2.047712
H        5.281450    0.908011   -1.082813
H        4.942502   -0.821533   -1.263721

26
Ni-B-c_170, G=-1110.472473 a.u.
C        2.845303   -1.648971    0.086707
C        1.581329   -1.098900    0.003576
C        1.378322    0.274571    0.008961
C        2.485958    1.169788    0.101419
C        3.779366    0.620489    0.186750
C        3.944166   -0.761955    0.178831
H        4.649877    1.267714    0.258523
H        4.942755   -1.184721    0.244752
C        0.532617    2.294226   -0.024581
H       -0.242256    3.048406   -0.070553
N        0.195246    0.957993   -0.067299
C        1.898789    2.476319    0.076871
H        2.415138    3.425887    0.126985
H        2.993598   -2.723349    0.081605
Cl       0.082496   -2.078496   -0.120133
Ni      -1.338655   -0.072322   -0.190610
C       -3.540183   -0.033862   -0.298805
C       -2.700181    1.206778   -0.258919
H       -4.055183   -0.161825   -1.257036
H       -2.830412   -0.964831   -0.318704
H       -2.764733    1.807558    0.650039
H       -2.660204    1.807222   -1.168418
C       -4.472483   -0.277732    0.892787
H       -3.932223   -0.170319    1.838957
H       -5.285307    0.455864    0.880556
H       -4.915890   -1.278598    0.862167

26
Ni-B-c_171, G=-750.102646 a.u.
C        2.592264   -1.906842    0.020112
C        1.402868   -1.222350   -0.044448
C        1.342037    0.157942    0.002657
C        2.519260    0.943707    0.121846
C        3.753541    0.260742    0.190019
C        3.775399   -1.129971    0.139394
H        4.686639    0.810756    0.281484
H        4.727069   -1.651175    0.192158
C        0.662354    2.235814    0.028228
H       -0.045142    3.054785    0.004542
N        0.216078    0.936082   -0.054723
C        2.042027    2.295833    0.135909
H        2.633931    3.198247    0.214265
H        2.623738   -2.990152   -0.018356
F        0.152789   -1.848519   -0.163657
Ni      -1.288214   -0.117862   -0.202581
C       -3.489555   -0.251782   -0.313193
C       -2.734630    1.047738   -0.248864
H       -3.999391   -0.390522   -1.272721
H       -2.721652   -1.126127   -0.352949
H       -2.846273    1.626901    0.669776
H       -2.742114    1.667853   -1.146240
C       -4.402779   -0.575568    0.873967
H       -3.866942   -0.458508    1.821562
H       -5.256579    0.110002    0.879743
H       -4.787657   -1.599415    0.821217

34
Ni-B-c_172, G=-784.772039 a.u.
C       -2.598496   -1.517349    0.182729
C       -1.383354   -0.854751    0.059219
C       -1.379767    0.530734   -0.014213
C       -2.560178    1.322915    0.029554
C       -3.786368    0.640048    0.155135
C       -3.789534   -0.752474    0.229163
H       -2.654295   -2.600957    0.243760
H       -4.727925    1.183023    0.194849
H       -4.736513   -1.277189    0.325973
C       -0.701465    2.589948   -0.174204
H        0.002363    3.409163   -0.269921
C        0.241903   -2.243110    1.230731
H        1.251737   -2.655564    1.180657
H        0.160917   -1.577147    2.091659
H       -0.479874   -3.061968    1.343517
N       -0.251632    1.289826   -0.137155
N       -0.037640   -1.467148   -0.008156
C        0.067508   -2.357844   -1.196145
H        1.077246   -2.769879   -1.252834
H       -0.656979   -3.179182   -1.126839
H       -0.140814   -1.775044   -2.095130
C       -2.083967    2.669474   -0.077367
H       -2.672687    3.577742   -0.082943
Ni       1.243007    0.073213   -0.178556
C        3.360223    0.637466   -0.325127
C        2.939320   -0.792942   -0.243912
H        3.791618    0.902619   -1.296668
H        2.395078    1.320919   -0.344821
H        3.231439   -1.315954    0.670701
H        3.115512   -1.394623   -1.138427
C        4.185332    1.196558    0.839256
H        3.724372    0.943782    1.799807
H        5.191018    0.763170    0.820304
H        4.281567    2.286336    0.784161

28
Ni-B-c_173, G=-764.209061 a.u.
C        3.477021   -1.745509    0.063257
C        2.135547   -2.046278   -0.036278
C        1.020391   -1.150559   -0.073472
C        4.165288   -0.504437    0.157120
C        1.166890    0.267451   -0.006481
C        3.648877    0.774275    0.173931
C        2.289118    1.147811    0.100551
H        4.133401   -2.614669    0.071480
H        1.857658   -3.095585   -0.096514
H        5.247752   -0.584927    0.224221
H        4.365717    1.590405    0.252349
C        0.353266    2.308676    0.019829
H       -0.411657    3.073670   -0.000013
C        1.729026    2.457478    0.114953
H        2.275600    3.388854    0.186612
O       -0.179700   -1.605834   -0.171237
N        0.013953    0.988378   -0.053087
Ni      -1.473357   -0.135693   -0.196189
C       -3.664792   -0.328671   -0.303531
C       -2.978377    1.002520   -0.238374
H       -4.163747   -0.502744   -1.263251
H       -2.852254   -1.173314   -0.338007
H       -3.134576    1.573449    0.679896
H       -3.039124    1.623783   -1.133782
C       -4.560971   -0.709252    0.880103
H       -4.038250   -0.551977    1.829394
H       -5.459395   -0.082802    0.879934
H       -4.874912   -1.757752    0.832828

30
Ni-B-c_174, G=-765.360301 a.u.
C       -2.589632    1.692294    0.083732
C       -1.381677    1.024063    0.000760
C       -1.357979   -0.365585    0.011130
C       -2.527877   -1.157520    0.105715
C       -3.763619   -0.476483    0.191041
C       -3.775710    0.913300    0.178748
H       -4.699498   -1.024724    0.265181
H       -4.725123    1.438158    0.243913
C       -0.664818   -2.438049   -0.023561
H        0.046540   -3.252908   -0.070529
N       -0.228299   -1.133829   -0.067994
O       -0.090096    1.568440   -0.098079
C       -2.045592   -2.508004    0.080999
H       -2.633202   -3.415415    0.132279
C        0.033789    2.987698   -0.153403
H        1.099112    3.206797   -0.237996
H       -0.497757    3.383753   -1.025937
H       -0.366900    3.441899    0.759761
H       -2.652784    2.775238    0.078594
Ni       1.271823   -0.057439   -0.184344
C        3.478304    0.007703   -0.297980
C        2.689467   -1.269572   -0.267631
H        3.985330    0.167321   -1.255908
H        2.728977    0.905561   -0.302574
H        2.793681   -1.876846    0.633628
H        2.685718   -1.864886   -1.181633
C        4.406720    0.275410    0.891382
H        3.875944    0.134926    1.838705
H        5.247450   -0.425871    0.867428
H        4.812084    1.293045    0.871725

30
Ni-B-c_175, G=-765.343852 a.u.
C        2.647031   -1.083115    0.046511
C        1.448331   -0.392151   -0.014092
C        1.233420    0.992892    0.033996
C        2.441892    1.719374    0.163711
C        3.685976    1.057916    0.228653
C        3.832216   -0.327553    0.174132
H        2.416152    2.802682    0.213947
H        4.578000    1.672522    0.327541
H        4.808768   -0.797025    0.228052
C       -0.286116    2.861981    0.005418
H       -1.353641    3.068582   -0.085384
H        0.062506    3.304415    0.954190
H        0.228948    3.394843   -0.811627
C        0.923447   -2.538926   -0.154447
H        0.214357   -3.346676   -0.247566
N       -0.054050    1.435085   -0.048919
O        0.374770   -1.261483   -0.137368
C        2.272451   -2.483229   -0.047695
H        2.933437   -3.339541   -0.036642
Ni      -1.278630    0.035414   -0.185426
C       -3.424554   -0.531108   -0.304850
C       -2.937182    0.889508   -0.233532
H       -3.889285   -0.767474   -1.268543
H       -2.498736   -1.236315   -0.332654
H       -3.176401    1.429167    0.685563
H       -3.080300    1.498057   -1.128126
C       -4.269683   -1.029636    0.872405
H       -3.777755   -0.807976    1.825273
H       -5.242437   -0.526506    0.868352
H       -4.445141   -2.109811    0.819666

34
Ni-B-c_176, G=-1071.417225 a.u.
C        2.866960    1.298958    0.190961
C        1.585118    0.757261    0.069957
C        1.457436   -0.637577   -0.011470
C        2.576066   -1.523245    0.023232
C        3.853443   -0.948368    0.145634
C        3.985075    0.439994    0.227417
H        3.015741    2.374421    0.257450
H        4.742620   -1.574452    0.177311
H        4.976994    0.874642    0.321901
C        0.638853   -2.654801   -0.176924
H       -0.122012   -3.421333   -0.272902
C       -0.249755    2.605718    1.480724
H       -1.225285    3.101692    1.454472
H       -0.196474    1.982287    2.377397
H        0.538248    3.364958    1.529036
N        0.276555   -1.325960   -0.133170
C       -0.042759    2.744640   -1.404959
H       -1.015652    3.242121   -1.470835
H        0.738658    3.499757   -1.267456
H        0.142272    2.209230   -2.340158
C        2.009647   -2.832952   -0.086618
H        2.535311   -3.779038   -0.098107
P       -0.044129    1.537640   -0.009542
Ni      -1.308631   -0.228438   -0.188696
C       -3.447302   -0.855396   -0.326158
C       -3.023038    0.587810   -0.260317
H       -3.911056   -1.110006   -1.285681
H       -2.503603   -1.538259   -0.358350
H       -3.332183    1.117853    0.644729
H       -3.219421    1.177351   -1.158937
C       -4.268865   -1.379917    0.857220
H       -3.777771   -1.142607    1.807073
H       -5.259287   -0.912001    0.862220
H       -4.404642   -2.466002    0.807434

28
Ni-B-c_177, G=-1087.182454 a.u.
C        3.788882   -1.399802    0.123249
C        2.481558   -1.843668    0.034263
C        1.269363   -1.105457   -0.028340
C        4.324459   -0.092218    0.179031
C        1.212050    0.310958   -0.006926
C        3.645922    1.109865    0.157549
C        2.255072    1.311156    0.074779
H        4.533160   -2.193909    0.155729
H        2.349344   -2.922194    0.007107
H        5.408208   -0.033105    0.247264
H        4.250709    2.013892    0.210376
C        0.229694    2.282960   -0.034919
H       -0.600939    2.974320   -0.075078
C        1.582913    2.561282    0.053954
H        2.044732    3.538806    0.099045
N        0.003569    0.937161   -0.071447
S       -0.226979   -1.975030   -0.137437
Ni      -1.548697   -0.102845   -0.186423
C       -3.732443   -0.063689   -0.281700
C       -2.942007    1.197498   -0.240901
H       -4.242371   -0.219933   -1.238416
H       -2.987685   -0.989076   -0.305341
H       -3.026105    1.789877    0.672534
H       -2.934534    1.803263   -1.148124
C       -4.646264   -0.361441    0.911822
H       -4.109679   -0.221556    1.855860
H       -5.501543    0.322635    0.901625
H       -5.028310   -1.387678    0.885205

30
Ni-B-c_178, G=-1088.355617 a.u.
C        2.823205    1.417140   -0.535469
C        1.545895    0.921368   -0.290090
C        1.379853   -0.442419   -0.038534
C        2.479027   -1.351314   -0.008361
C        3.764255   -0.829964   -0.241794
C        3.922235    0.532061   -0.500143
H        4.635889   -1.480365   -0.227958
H        4.917008    0.927740   -0.686926
C        0.530417   -2.417093    0.386969
H       -0.244266   -3.144714    0.592456
N        0.199409   -1.091848    0.202989
C        1.892700   -2.627737    0.273952
H        2.403763   -3.575671    0.380722
H        2.975943    2.470562   -0.752825
S        0.030378    1.879952   -0.297805
C        0.087134    2.684717    1.357434
H       -0.860079    3.212073    1.500677
H        0.221206    1.932983    2.137302
H        0.909695    3.402473    1.379491
Ni      -1.331675   -0.045145    0.094057
C       -3.532890   -0.113343    0.140746
C       -2.689165   -1.328790    0.345833
H       -4.082474    0.179527    1.042173
H       -2.824759    0.821884    0.018841
H       -2.716416   -2.078709   -0.446543
H       -2.678986   -1.761486    1.346766
C       -4.420727   -0.082651   -1.108034
H       -3.846603   -0.354787   -1.999667
H       -5.237687   -0.803466   -0.997483
H       -4.858899    0.907867   -1.271732

34
Ni-B-c_179, G=-805.019404 a.u.
C       -2.622971    1.246398    0.035436
C       -1.439846    0.509051   -0.009411
C       -1.336456   -0.866681    0.056015
C       -2.541568   -1.561655    0.178605
C       -3.760927   -0.858545    0.228254
C       -3.824991    0.533755    0.158901
H       -2.553682   -2.645281    0.236646
H       -4.680522   -1.426792    0.323851
H       -4.781081    1.045009    0.199664
C        0.119555   -2.357103   -1.202118
H        1.127927   -2.770336   -1.244601
H       -0.602205   -3.177707   -1.127462
H       -0.080951   -1.783410   -2.108593
C       -0.861952    2.645914   -0.165316
H       -0.122573    3.425322   -0.260437
N        0.011146   -1.455580   -0.009655
C        0.291894   -2.235777    1.238734
H       -0.426848   -3.055240    1.347181
H        1.299289   -2.649260    1.180129
H        0.215676   -1.574343    2.103443
O       -0.348017    1.339636   -0.131652
C       -2.208494    2.633188   -0.068526
H       -2.844536    3.507508   -0.070237
Ni       1.278954    0.072996   -0.178296
C        3.398452    0.667945   -0.325600
C        2.964021   -0.757831   -0.253019
H        3.819669    0.929280   -1.301971
H        2.430369    1.341681   -0.344529
H        3.223805   -1.295533    0.661363
H        3.096112   -1.358735   -1.154399
C        4.228840    1.214642    0.840840
H        3.770744    0.970670    1.804649
H        5.226061    0.764900    0.814073
H        4.344813    2.300553    0.777552

28
Ni-B-c_180, G=-784.421139 a.u.
C        3.464918   -1.788323    0.055095
C        2.122046   -2.065092   -0.041160
C        1.015337   -1.150585   -0.073966
C        4.177845   -0.551874    0.150434
C        1.236902    0.259955   -0.001576
C        3.695363    0.732273    0.172186
C        2.326145    1.113892    0.101452
H        4.106636   -2.666307    0.059661
H        1.821659   -3.107545   -0.103080
H        5.257576   -0.655329    0.214237
H        4.417287    1.540518    0.250333
C        0.435364    2.344495    0.031355
H       -0.380703    3.049384    0.007949
C        1.779562    2.452560    0.120651
H        2.341302    3.373554    0.193010
O       -0.184662   -1.562728   -0.167873
O        0.074805    1.010646   -0.044505
Ni      -1.527607   -0.146365   -0.198045
C       -3.702601   -0.307157   -0.299851
C       -3.032722    1.010356   -0.245286
H       -4.172642   -0.512352   -1.267165
H       -2.845822   -1.150017   -0.342178
H       -3.147391    1.586051    0.675815
H       -3.044810    1.618762   -1.151464
C       -4.570082   -0.730208    0.889224
H       -4.062015   -0.539872    1.839630
H       -5.499231   -0.151963    0.875351
H       -4.828468   -1.791751    0.840822

26
Ni-B-c_181, G=-745.941668 a.u.
C        0.903516    2.298680    0.056227
C        2.251693    2.210094    0.157535
C        2.611930    0.800824    0.127839
C        1.404686    0.135627    0.006730
C        3.769137   -0.002057    0.185367
C        1.144030   -1.233676   -0.068062
C        2.321014   -2.007426   -0.008173
C        3.582497   -1.385886    0.114796
H        4.761336    0.426737    0.279875
H        0.203576    3.118472    0.034694
H        2.921060    3.055699    0.244051
H        4.459520   -2.027599    0.156976
O        0.337819    1.027877   -0.040267
O       -0.109631   -1.630917   -0.180266
H        2.245950   -3.089692   -0.057471
Ni      -1.263120   -0.103360   -0.202373
C       -3.442167   -0.218451   -0.311193
C       -2.747189    1.094940   -0.244229
H       -3.932497   -0.398686   -1.273980
H       -2.623458   -1.080911   -0.354240
H       -2.877288    1.665323    0.678349
H       -2.777270    1.715231   -1.141908
C       -4.327950   -0.616113    0.873938
H       -3.807651   -0.448910    1.822473
H       -5.237802   -0.006578    0.871163
H       -4.620798   -1.670017    0.826068

26
Ni-B-c_182, G=-1130.692587 a.u.
C       -0.709678    2.400556   -0.165180
C       -2.051633    2.499305   -0.079554
C       -2.582962    1.152538    0.024532
C       -1.464646    0.318916   -0.008656
C       -3.846744    0.552203    0.139576
C       -1.533046   -1.056578    0.064492
C       -2.776236   -1.660899    0.178301
C       -3.921051   -0.838649    0.214196
H       -4.749560    1.152914    0.169955
H        0.094211    3.113506   -0.256306
H       -2.613506    3.423097   -0.088672
H       -4.891284   -1.316212    0.303228
O       -0.303069    1.051059   -0.123983
H       -2.867060   -2.739896    0.238135
Cl       0.009597   -1.939911    0.004152
Ni       1.385198   -0.115415   -0.180308
C        3.516131    0.407421   -0.303151
C        3.058129   -0.998674   -0.253932
H        3.943998    0.682253   -1.272931
H        2.539176    1.099110   -0.338179
H        3.252044   -1.560124    0.661895
H        3.130815   -1.593165   -1.165863
C        4.318760    0.944474    0.885569
H        3.848900    0.680210    1.837825
H        5.320565    0.504517    0.864980
H        4.425412    2.031766    0.838678

26
Ni-B-c_183, G=-770.319878 a.u.
C       -0.886420    2.368265   -0.138685
C       -2.232010    2.318680   -0.040559
C       -2.617399    0.920203    0.048251
C       -1.412980    0.225913   -0.007098
C       -3.796082    0.162089    0.164652
C       -1.322013   -1.143744    0.044981
C       -2.459097   -1.912381    0.158632
C       -3.695850   -1.229140    0.217352
H       -4.767745    0.641700    0.212792
H       -0.165789    3.165761   -0.225599
H       -2.887952    3.178284   -0.031749
H       -4.600183   -1.821723    0.306950
O       -0.334283    1.070162   -0.120816
H       -2.405061   -2.994401    0.200894
F       -0.021001   -1.656986   -0.026406
Ni       1.339004   -0.157555   -0.188755
C        3.500427    0.189479   -0.304285
C        2.927270   -1.169247   -0.262939
H        3.942309    0.443216   -1.273525
H        2.567924    0.958050   -0.336625
H        3.053879   -1.750114    0.652933
H        2.936211   -1.764066   -1.177943
C        4.333404    0.665910    0.888192
H        3.847815    0.423096    1.838124
H        5.305010    0.162746    0.861816
H        4.509243    1.744405    0.850281

30
Ni-B-c_184, G=-785.594133 a.u.
C        0.851570   -2.542632   -0.153676
C        2.198113   -2.522611   -0.055543
C        2.611217   -1.133407    0.040634
C        1.426874   -0.409133   -0.010054
C        3.810338   -0.408414    0.160426
C        1.325548    0.968105    0.046950
C        2.508076    1.686836    0.164880
C        3.732009    0.980867    0.219576
H        4.770862   -0.909986    0.205481
H        0.115389   -3.325356   -0.244892
H        2.836496   -3.395272   -0.051530
H        4.645885    1.558687    0.311769
O        0.330897   -1.236103   -0.128649
O        0.018423    1.455146   -0.023047
H        2.511952    2.769221    0.215417
C       -0.167542    2.892773    0.006762
H        0.219033    3.286518    0.949850
H        0.348768    3.340648   -0.845749
H       -1.238289    3.064075   -0.065157
Ni      -1.312361    0.014031   -0.183800
C       -3.446899   -0.475443   -0.304340
C       -2.961316    0.923623   -0.250934
H       -3.877855   -0.741252   -1.275131
H       -2.483587   -1.183501   -0.335109
H       -3.156724    1.481858    0.667195
H       -3.041753    1.520925   -1.160970
C       -4.264287   -1.000238    0.879824
H       -3.791892   -0.747441    1.834011
H       -5.257350   -0.541000    0.857057
H       -4.391605   -2.085296    0.830705

32
Ni-B-c_185, G=-1090.409813 a.u.
C       -3.814358    1.192007    0.364791
C       -2.530231    1.646947    0.194820
C       -1.312957    0.929279   -0.067458
C       -4.356615   -0.133465    0.328458
C       -1.312128   -0.499515   -0.054963
C       -3.694874   -1.318960    0.176587
C       -2.283795   -1.490483    0.028147
H       -4.552809    1.970757    0.540448
H       -2.416565    2.725687    0.250133
H       -5.434906   -0.193513    0.448493
H       -4.283703   -2.232111    0.190016
C       -0.276240   -2.497961   -0.136714
H        0.613596   -3.102126   -0.200311
C       -1.594616   -2.757669   -0.036818
H       -2.052826   -3.736268   -0.001926
O       -0.068362   -1.124933   -0.147212
P        0.211000    1.683528   -0.466116
C        0.136212    3.477421   -0.019234
H        1.122170    3.903960   -0.224553
H       -0.592202    4.013043   -0.635300
H       -0.093261    3.629386    1.040060
Ni       1.621537   -0.081452   -0.213187
C        3.793822   -0.226837   -0.125695
C        2.979450   -1.447660   -0.133874
H        4.358057   -0.072763   -1.051034
H        3.038480    0.730649   -0.237550
H        2.924122   -2.019978    0.793768
H        2.975053   -2.050009   -1.043296
C        4.593802    0.110679    1.135203
H        3.989328   -0.025844    2.037087
H        5.458673   -0.557222    1.197373
H        4.960823    1.140856    1.115749

34
Ni-B-c_186, G=-1091.652059 a.u.
C        2.539340   -1.497516   -0.095893
C        1.473422   -0.600138   -0.024745
C        1.559923    0.784565   -0.037571
C        2.863087    1.294786   -0.133224
C        3.971190    0.432334   -0.208115
C        3.830419   -0.956823   -0.190875
H        3.027379    2.368322   -0.150097
H        4.964973    0.862627   -0.281250
H        4.702577   -1.600094   -0.249650
C       -0.114954    2.783109   -1.384948
H       -1.041921    3.364246   -1.348155
H        0.733911    3.474026   -1.394312
H       -0.108445    2.196223   -2.307616
C        0.613873   -2.664126    0.048501
H       -0.221845   -3.341460    0.112526
C        0.092412    2.795022    1.518511
H        0.933020    3.486147    1.401300
H       -0.831233    3.375475    1.609737
H        0.230961    2.215459    2.435424
O        0.273519   -1.299986    0.064614
C        1.949481   -2.821550   -0.046170
H        2.467099   -3.770334   -0.077708
P       -0.040763    1.658440    0.073559
Ni      -1.376649   -0.233940    0.182100
C       -3.547798   -0.431182    0.303820
C       -2.701583   -1.627195    0.294015
H       -4.028072   -0.241901    1.269103
H       -2.804710    0.549430    0.298581
H       -2.705300   -2.242215   -0.607392
H       -2.586121   -2.182362    1.225519
C       -4.468484   -0.172391   -0.891400
H       -3.948235   -0.344442   -1.838682
H       -5.319263   -0.858944   -0.839757
H       -4.857294    0.850048   -0.888114

28
Ni-B-c_187, G=-1107.389836 a.u.
C        3.780830   -1.439536    0.117313
C        2.472225   -1.863739    0.029634
C        1.256575   -1.111631   -0.030290
C        4.339056   -0.131197    0.175758
C        1.283780    0.305413   -0.001460
C        3.688428    1.077615    0.158663
C        2.285350    1.279629    0.077206
H        4.513864   -2.242098    0.146740
H        2.322377   -2.939543   -0.000021
H        5.422925   -0.092644    0.242356
H        4.296210    1.976761    0.212157
C        0.292092    2.318863   -0.025116
H       -0.588062    2.940041   -0.067608
C        1.616828    2.558040    0.059834
H        2.090711    3.528688    0.106194
O        0.059134    0.954737   -0.063689
S       -0.232597   -1.948822   -0.137826
Ni      -1.591189   -0.114843   -0.188513
C       -3.767625   -0.045843   -0.278000
C       -2.988973    1.201102   -0.248122
H       -4.252015   -0.233651   -1.241592
H       -2.979814   -0.975842   -0.309704
H       -3.034070    1.794344    0.667426
H       -2.938369    1.788430   -1.166264
C       -4.656589   -0.383460    0.921757
H       -4.130627   -0.213695    1.866165
H       -5.541347    0.260533    0.900444
H       -4.991887   -1.423995    0.893746

26
Ni-B-c_188, G=-1068.940822 a.u.
C       -0.763881    2.387605   -0.166958
C       -2.110788    2.465932   -0.074400
C       -2.614032    1.109951    0.031110
C       -1.485252    0.292352   -0.007764
C       -3.867134    0.485787    0.152501
C       -1.447556   -1.094567    0.060413
C       -2.714349   -1.687562    0.181217
C       -3.885606   -0.907452    0.224936
H       -4.786195    1.062132    0.188718
H        0.021723    3.120902   -0.261441
H       -2.687719    3.380782   -0.080034
H       -4.840627   -1.417719    0.319183
O       -0.337807    1.063795   -0.129671
H       -2.787146   -2.769396    0.241665
S        0.109359   -1.933262   -0.007928
Ni       1.342413   -0.129028   -0.183637
C        3.505889    0.451784   -0.305408
C        3.014357   -0.970623   -0.251235
H        3.990169    0.688547   -1.259572
H        2.588972    1.162685   -0.345474
H        3.258094   -1.524232    0.657322
H        3.149830   -1.566618   -1.154590
C        4.336002    0.928728    0.891240
H        3.824121    0.704638    1.833035
H        5.302699    0.414093    0.901932
H        4.525339    2.007201    0.851418

30
Ni-B-c_189, G=-1108.592833 a.u.
C       -0.734665   -2.507374    0.526306
C       -2.072717   -2.622093    0.399233
C       -2.587411   -1.310194    0.054914
C       -1.470607   -0.474972    0.004373
C       -3.839576   -0.738735   -0.219768
C       -1.496563    0.876328   -0.297822
C       -2.747806    1.427963   -0.585853
C       -3.898806    0.619950   -0.534485
H       -4.744173   -1.337652   -0.196269
H        0.059337   -3.196627    0.766488
H       -2.639625   -3.533189    0.531931
H       -4.860104    1.071616   -0.757125
O       -0.320756   -1.184691    0.288742
H       -2.834029    2.476601   -0.853004
S        0.070868    1.750290   -0.356057
C        0.025833    2.727771    1.206978
H        0.994251    3.225330    1.294437
H       -0.761919    3.478241    1.118509
H       -0.151949    2.081599    2.067180
Ni       1.366797   -0.018148    0.105070
C        3.498597   -0.599008    0.209394
C        3.055619    0.805206   -0.030778
H        3.998816   -0.718718    1.176145
H        2.540200   -1.257085    0.406675
H        3.239186    1.216816   -1.024763
H        3.226328    1.524640    0.772243
C        4.235553   -1.307219   -0.932516
H        3.698529   -1.199842   -1.880228
H        5.228405   -0.862847   -1.051643
H        4.363882   -2.373600   -0.725425

32
Ni-B-c_190, G=-800.056269 a.u.
C        1.598634    2.574815    0.187561
C        0.501741    3.369619    0.161863
C       -0.248290    1.247764   -0.026627
H        0.412924    4.443415    0.224192
N       -0.613096    2.542925    0.029968
N        1.124738    1.272331    0.070648
C       -1.982757    3.056975   -0.024740
H       -2.239674    3.527470    0.928153
H       -2.064222    3.792141   -0.829237
H       -2.658306    2.228499   -0.218075
H        2.643311    2.825344    0.274687
C        1.832448    0.052684    0.037626
C        3.217282   -0.039526    0.123307
N        1.026388   -1.020680   -0.086924
C        3.789549   -1.310528    0.076583
H        3.834378    0.845516    0.222772
C        1.593041   -2.240773   -0.131060
C        2.968486   -2.430984   -0.052699
H        4.867511   -1.419430    0.140651
H        0.913079   -3.079584   -0.232411
H        3.380119   -3.432993   -0.092597
Ni      -0.910750   -0.504026   -0.181200
C       -2.688397   -1.819104   -0.335262
C       -2.784366   -0.323528   -0.288432
H       -2.994159   -2.225504   -1.304716
H       -1.555766   -2.121792   -0.335488
H       -3.253812    0.087325    0.607937
H       -3.129619    0.160422   -1.203777
C       -3.301286   -2.592273    0.838020
H       -2.957238   -2.193384    1.797945
H       -4.391317   -2.501121    0.804617
H       -3.048935   -3.656454    0.796259

34
Ni-B-c_191, G=-876.265919 a.u.
C        2.025280    1.746102    0.112443
C        1.289336    2.905717    0.102949
C       -0.212884    1.203570   -0.052110
H        1.598943    3.937714    0.157398
N       -0.052367    2.545829    0.002940
N        1.066870    0.734703    0.016117
C       -1.139851    3.525779   -0.035570
H       -1.137863    4.114895    0.885110
H       -1.007779    4.188343   -0.894715
H       -2.082604    2.991458   -0.126708
C        1.362771   -0.613281   -0.011567
C        2.706646   -1.008637    0.061587
N        0.295859   -1.421076   -0.109422
C        2.925434   -2.398375    0.026817
C        0.541165   -2.742763   -0.140548
C        1.838329   -3.262074   -0.074482
H        3.937535   -2.789090    0.078683
H       -0.322604   -3.393752   -0.220352
H        1.983383   -4.336169   -0.103238
C        3.724667    0.022386    0.163350
H        4.763568   -0.286299    0.219951
C        3.402393    1.345662    0.188031
H        4.169268    2.108364    0.263858
Ni      -1.402648   -0.265262   -0.179827
C       -3.515105   -0.923546   -0.300858
C       -3.111290    0.519279   -0.262394
H       -3.950907   -1.207657   -1.264109
H       -2.545596   -1.583230   -0.312007
H       -3.396827    1.065369    0.639200
H       -3.281655    1.092060   -1.175496
C       -4.333722   -1.448033    0.884479
H       -3.864632   -1.182790    1.837631
H       -5.333184   -1.002790    0.863126
H       -4.446447   -2.536008    0.846611

30
Ni-B-c_192, G=-761.529544 a.u.
C        2.802760    1.219666    0.197181
C        1.685071   -1.061813    0.041668
C        2.639770   -2.061738    0.111094
C        2.275800    2.477039    0.170962
C        0.556717    1.024073   -0.022076
H        2.752540    3.442863    0.234740
N        0.901448    2.338892    0.034941
N        1.738681    0.350239    0.078069
C       -0.029379    3.456306   -0.015005
H       -0.051950    3.979869    0.946624
H        0.269928    4.158825   -0.798996
H       -1.019812    3.065252   -0.236780
C        0.556823   -2.916681   -0.109027
H       -0.310950   -3.556753   -0.207375
C        1.895758   -3.270861    0.012058
H        2.298362   -4.275755    0.028135
H        3.822554    0.880355    0.285147
H        3.711520   -1.952649    0.216397
N        0.422622   -1.552307   -0.091067
Ni      -0.916406   -0.144396   -0.184500
C       -3.110247   -0.410874   -0.346147
C       -2.464485    0.948035   -0.291839
H       -3.587428   -0.609751   -1.312137
H       -2.285320   -1.235173   -0.344894
H       -2.702716    1.529761    0.603031
H       -2.563044    1.544594   -1.202144
C       -4.028770   -0.782629    0.823725
H       -3.528584   -0.604703    1.781702
H       -4.935512   -0.168531    0.795943
H       -4.328384   -1.836025    0.787435

32
Ni-B-c_193, G=-837.732317 a.u.
C        2.351748    1.246794    0.119617
C        1.270896   -0.909732   -0.019275
C        2.468896   -1.614123    0.045208
C        3.660124   -0.825849    0.152649
C        3.610935    0.557576    0.189178
C        1.827189    2.533347    0.118553
C        0.043380    1.117667   -0.049110
H        4.632912   -1.308750    0.207507
H        4.522672    1.138918    0.270606
H        2.308079    3.496494    0.179522
N        0.440289    2.417643    0.016023
N        1.218943    0.449098    0.016304
C       -0.464566    3.557042   -0.017001
H       -0.369072    4.144468    0.901730
H       -0.238179    4.196588   -0.876035
H       -1.483527    3.181861   -0.103143
C        0.633555   -2.937177   -0.126479
H       -0.053577   -3.770569   -0.201120
C        2.018996   -2.981364   -0.028271
H        2.626820   -3.876739   -0.011696
N        0.151719   -1.628469   -0.121419
Ni      -1.332610   -0.219716   -0.186084
C       -3.515560   -0.615695   -0.312559
C       -2.934235    0.771248   -0.261470
H       -3.996896   -0.830950   -1.272940
H       -2.649717   -1.393415   -0.326624
H       -3.167104    1.339073    0.643167
H       -3.055748    1.370229   -1.166594
C       -4.398725   -1.033685    0.869045
H       -3.893031   -0.837579    1.820511
H       -5.333222   -0.462287    0.857810
H       -4.649770   -2.099477    0.830778

29
Ni-B-c_194, G=-744.331518 a.u.
C        1.334450    1.241244    0.071147
C        2.018995    2.461151    0.180558
C        1.039581    3.468071    0.144717
C       -0.199866    2.824431    0.015246
N       -0.022612    1.485300   -0.028808
H        3.089356    2.596847    0.273556
H        1.201167    4.536734    0.204725
H       -1.189037    3.258533   -0.046499
C        1.735545   -0.132436    0.041481
C        3.064379   -0.598583    0.128800
N        0.701546   -1.025353   -0.083965
C        3.319236   -1.957887    0.087193
H        3.870884    0.120219    0.227741
C        0.968718   -2.342541   -0.122927
C        2.252601   -2.861319   -0.041724
H        4.340992   -2.322139    0.154058
H        0.107999   -2.998074   -0.223874
H        2.413572   -3.933091   -0.078045
Ni      -1.041859   -0.062365   -0.180921
C       -3.091833   -0.856040   -0.341732
C       -2.803514    0.609964   -0.286876
H       -3.486706   -1.179361   -1.311195
H       -2.067074   -1.440793   -0.332613
H       -3.133232    1.128615    0.615616
H       -2.997672    1.179566   -1.196730
C       -3.882303   -1.458050    0.824949
H       -3.458775   -1.143425    1.784468
H       -4.920427   -1.111573    0.784080
H       -3.887462   -2.553488    0.794918

29
Ni-B-c_195, G=-764.569976 a.u.
C       -0.008350    2.960591   -0.083082
C       -1.250695    3.494057    0.029663
C       -2.172865    2.400968    0.107986
C       -1.441173    1.250780    0.038580
O       -0.098546    1.583084   -0.079864
H        0.986715    3.367039   -0.171102
H       -1.492549    4.547010    0.054836
H       -3.246903    2.474973    0.203940
C       -1.708480   -0.173078    0.055814
C       -3.003382   -0.693309    0.164721
N       -0.622417   -0.992270   -0.041426
C       -3.183453   -2.071081    0.173420
H       -3.849397   -0.019350    0.240441
C       -0.809041   -2.327763   -0.032545
C       -2.067080   -2.905392    0.072845
H       -4.181292   -2.489913    0.257128
H        0.082809   -2.935779   -0.112865
H       -2.163969   -3.985163    0.075375
Ni       1.064874   -0.096197   -0.184322
C        3.248938   -0.314788   -0.335447
C        2.324730   -1.482762   -0.295673
H        3.735881   -0.194320   -1.308511
H        2.587147    0.666740   -0.326905
H        2.355433   -2.098033    0.606158
H        2.214357   -2.060636   -1.214947
C        4.219309   -0.136781    0.836921
H        3.703424   -0.228185    1.797947
H        4.987811   -0.914203    0.787377
H        4.718598    0.835905    0.801810

31
Ni-B-c_196, G=-840.756581 a.u.
C       -3.643472    1.113225    0.117230
C       -2.310289    1.547219    0.025122
C       -1.182405    0.714354   -0.024933
C       -4.123007   -0.197486    0.176726
C       -1.025690   -0.658596   -0.003479
C       -3.438536   -1.425518    0.162205
C       -2.064998   -1.668678    0.082883
H       -4.396630    1.896829    0.145548
H       -5.204073   -0.282464    0.245278
H       -4.070228   -2.309457    0.220823
O       -0.037735    1.467824   -0.113204
N        0.197084   -1.229816   -0.066711
C       -0.009511   -2.590042   -0.024556
H        0.832280   -3.268145   -0.062342
C       -0.439043    2.804160   -0.120144
C       -1.782086    2.897324   -0.039261
H       -2.356302    3.813252   -0.025545
H        0.360669    3.525175   -0.187009
C       -1.354665   -2.901564    0.065697
H       -1.783135   -3.892989    0.113661
Ni       1.623093   -0.000689   -0.184490
C        3.802060    0.273103   -0.291317
C        3.152461   -1.071698   -0.259115
H        4.275765    0.485767   -1.255109
H        2.950004    1.087649   -0.304008
H        3.290050   -1.662923    0.648123
H        3.181476   -1.664770   -1.174160
C        4.690669    0.653364    0.897781
H        4.184368    0.461819    1.849144
H        5.604661    0.052233    0.871393
H        4.977844    1.708457    0.863489

27
Ni-B-c_197, G=-726.055846 a.u.
C        0.902023   -2.693139   -0.092401
C        2.237967   -2.882944    0.029653
C        2.854229   -1.589381    0.124892
C        1.857865   -0.654010    0.056086
O        0.639547   -1.329867   -0.079097
H        0.043050   -3.336273   -0.193424
H        2.741520   -3.839836    0.050602
H        3.908543   -1.379971    0.231221
C        1.702640    0.769211    0.080775
C        2.605476    1.828282    0.194611
N        0.415423    1.270985   -0.027556
C        1.837038    3.011637    0.153618
H        3.680409    1.746793    0.293832
C        0.503636    2.627749    0.017162
H        2.206404    4.027271    0.215578
H       -0.382980    3.243588   -0.050475
Ni      -0.925088    0.003134   -0.185380
C       -3.099660   -0.341881   -0.351194
C       -2.484593    1.025649   -0.294342
H       -3.558949   -0.558578   -1.321802
H       -2.239492   -1.136208   -0.344204
H       -2.685350    1.605869    0.608366
H       -2.536415    1.625057   -1.204194
C       -4.010348   -0.741422    0.814700
H       -3.524055   -0.541511    1.775116
H       -4.935587   -0.156991    0.775698
H       -4.276611   -1.803428    0.778620

33
Ni-B-s_001, G=-817.218969 a.u.
C       -2.810280   -2.216777    0.066659
C       -1.574752   -2.784509    0.132357
C       -1.323543   -0.506957   -0.056362
N       -2.635372   -0.842338   -0.046547
H       -3.786738   -2.675720    0.091377
H       -1.267233   -3.813772    0.223949
C        1.579570   -2.736920    0.160743
C        2.799695   -2.133645    0.134756
H        1.298486   -3.774706    0.238577
H        3.787722   -2.564760    0.182090
N        0.678867   -1.693349    0.072843
N       -0.702198   -1.714541    0.054157
N        2.593676   -0.763627    0.035333
C        1.272829   -0.467013   -0.008137
C       -3.741327    0.111193   -0.144333
H       -4.335501   -0.096663   -1.037914
H       -4.375093    0.039226    0.743254
H       -3.325114    1.115663   -0.211594
C        3.683640    0.210265   -0.061884
H        4.012175    0.306830   -1.100375
H        3.329945    1.171955    0.301975
H        4.517926   -0.128259    0.555420
Ni       0.014821    0.947563   -0.154917
C        1.106772    2.504393   -0.271441
C       -0.244776    3.127083   -0.345002
H        1.713122    2.550495   -1.176708
H        1.676391    2.725529    0.633620
H       -1.064455    2.268404   -0.327911
H       -0.456840    3.561112   -1.327380
C       -0.653954    4.056955    0.803093
H       -0.465582    3.590295    1.775539
H       -0.068248    4.979942    0.751264
H       -1.714000    4.325221    0.749284

35
Ni-B-s_002, G=-893.420294 a.u.
C       -2.081565    2.656337    0.023417
C       -2.490751    1.340778    0.074939
C       -0.167636    1.398160   -0.086889
N       -0.692358    2.659765   -0.072870
H       -2.654794    3.570202    0.046806
C       -2.342848   -1.491352    0.109470
C       -1.798011   -2.758031    0.088924
H       -2.272356   -3.726015    0.134945
N       -1.221421   -0.688602    0.021131
N       -1.288941    0.659333    0.004308
N       -0.415561   -2.622864   -0.009302
C       -0.031289   -1.313812   -0.053774
C        0.106955    3.883777   -0.150659
H       -0.174680    4.458606   -1.036666
H       -0.049102    4.490040    0.745373
H        1.157061    3.601757   -0.219827
C        0.502888   -3.762600   -0.056302
H        0.266413   -4.393794   -0.916664
H        1.516843   -3.379902   -0.152237
H        0.416826   -4.347378    0.863165
C       -3.622025   -0.821293    0.187016
H       -4.522748   -1.419563    0.258008
C       -3.692762    0.542767    0.170391
H       -4.651248    1.045134    0.228054
Ni       1.355348    0.026295   -0.173136
C        2.932750   -1.026169   -0.267901
C        3.536010    0.336726   -0.295145
H        3.005392   -1.609358   -1.186968
H        3.125983   -1.616089    0.630160
H        2.665430    1.138368   -0.299798
H        4.004676    0.569269   -1.256852
C        4.416462    0.737293    0.894269
H        3.915706    0.526310    1.844830
H        5.349220    0.165495    0.868082
H        4.670529    1.801734    0.868006

17
Ni-B-s_003, G=-1285.263658 a.u.
C       -2.657906   -0.612449    0.240317
H       -3.545268   -1.216571    0.387473
C       -2.672721    0.710151    0.152583
H       -3.581333    1.296711    0.221616
Cl      -1.235988    1.684479   -0.085770
Cl      -1.187140   -1.573088    0.128707
Ni       0.425621   -0.010353   -0.171623
C        1.941499   -1.151703   -0.284819
C        2.601990    0.164192   -0.396210
H        1.868028   -1.770126   -1.180517
H        2.076621   -1.712017    0.642028
H        1.739903    0.998720   -0.421854
H        3.021355    0.345600   -1.391569
C        3.521879    0.609250    0.744694
H        3.058671    0.442641    1.721861
H        4.447503    0.027203    0.699942
H        3.781874    1.667443    0.657140

23
Ni-B-s_004, G=-1438.882713 a.u.
C       -2.932120   -1.388174    0.166539
C       -1.749649   -0.663265    0.053512
C       -1.766797    0.728067   -0.014144
C       -2.974657    1.419747    0.030374
C       -4.163764    0.698248    0.143631
C       -4.143073   -0.695815    0.211303
H       -2.904632   -2.471453    0.218161
H       -2.980824    2.503157   -0.023011
H       -5.106728    1.233793    0.178485
H       -5.069261   -1.254038    0.299254
Cl      -0.268326    1.667315   -0.158585
Cl      -0.219442   -1.575170   -0.001842
Ni       1.384287   -0.006022   -0.187203
C        2.908762   -1.138232   -0.240064
C        3.566903    0.183253   -0.292621
H        2.890044   -1.741169   -1.148894
H        3.000609   -1.714847    0.681957
H        2.704835    1.014819   -0.348170
H        4.039555    0.384171   -1.259862
C        4.423392    0.609802    0.903421
H        3.908775    0.423880    1.850977
H        5.352497    0.031625    0.898483
H        4.683176    1.670428    0.849866

17
Ni-B-s_005, G=-564.520559 a.u.
C        2.647535    0.567066    0.294672
H        3.459095    1.247409    0.506242
C        2.674741   -0.739193    0.101085
H        3.529138   -1.400871    0.115716
F        1.481102   -1.373570   -0.155338
F        1.411234    1.197933    0.223638
Ni      -0.142299    0.007661   -0.166849
C       -1.620118    1.170669   -0.192511
C       -2.312385   -0.115076   -0.417259
H       -1.519019    1.861238   -1.031813
H       -1.739221    1.654923    0.779023
H       -1.457375   -0.958809   -0.507622
H       -2.725242   -0.209683   -1.427238
C       -3.244418   -0.640391    0.677333
H       -2.786648   -0.558533    1.667656
H       -4.161871   -0.043614    0.672531
H       -3.517632   -1.684284    0.502663

23
Ni-B-s_006, G=-718.147386 a.u.
C        2.725864    1.390003    0.200098
C        1.578612    0.638843    0.055542
C        1.604520   -0.739368   -0.054515
C        2.791657   -1.443320   -0.025358
C        3.971118   -0.702270    0.120920
C        3.939368    0.690966    0.231895
H        2.673783    2.470119    0.283804
H        2.791673   -2.524388   -0.113532
H        4.921342   -1.224765    0.147582
H        4.864192    1.246495    0.344376
F        0.318546    1.247475    0.012506
F        0.381419   -1.377706   -0.196217
Ni      -1.211003    0.005158   -0.201310
C       -2.707711    1.142711   -0.218647
C       -3.388705   -0.165911   -0.312342
H       -2.672775    1.774827   -1.107752
H       -2.781970    1.692340    0.721969
H       -2.527459   -1.002292   -0.394906
H       -3.860666   -0.335994   -1.285812
C       -4.245730   -0.624615    0.870059
H       -3.730548   -0.468438    1.822576
H       -5.171467   -0.040896    0.880653
H       -4.511675   -1.681575    0.785206

25
Ni-B-s_007, G=-554.186045 a.u.
N       -1.224908   -1.234114    0.085117
C       -2.350924   -0.627247    0.214341
H       -3.289295   -1.164960    0.355540
C       -2.325625    0.844171    0.163010
H       -3.248260    1.418182    0.266079
N       -1.177240    1.390040   -0.007134
C       -1.161825   -2.692290    0.122786
H       -0.728408   -3.049680   -0.815646
H       -0.497867   -2.994647    0.937632
H       -2.151656   -3.136602    0.266849
C       -1.050368    2.841072   -0.072745
H       -0.367974    3.169898    0.718050
H       -0.601591    3.110896   -1.034505
H       -2.014328    3.348410    0.038653
Ni       0.242116   -0.020983   -0.151063
C        1.735295   -1.172190   -0.315672
C        2.420885    0.141103   -0.413337
H        1.685463   -1.777950   -1.221761
H        1.921386   -1.756938    0.587349
H        1.584527    0.991859   -0.377367
H        2.824409    0.338379   -1.411663
C        3.394917    0.525479    0.705410
H        2.956390    0.350431    1.692975
H        4.297036   -0.088021    0.620603
H        3.691825    1.576206    0.638329

31
Ni-B-s_008, G=-782.842744 a.u.
C       -0.220858   -2.622296   -0.034595
C       -1.339917   -3.444069    0.068291
C       -2.596928   -2.851880    0.165213
C       -2.694108   -1.461189    0.155685
C       -1.534958   -0.691707    0.049941
N       -0.311595   -1.281426   -0.043504
H       -3.492195   -3.460043    0.246978
H        0.776168   -3.036223   -0.112369
H       -1.217324   -4.521425    0.071342
H       -3.664714   -0.985770    0.229742
C       -1.518700    0.788309    0.028185
C       -2.659758    1.587812    0.111198
N       -0.282204    1.337792   -0.082468
C       -2.524160    2.975369    0.079228
H       -3.643598    1.142743    0.199432
C       -0.157013    2.674379   -0.113211
C       -1.251871    3.531660   -0.035102
H       -3.402634    3.609692    0.142768
H        0.852019    3.062191   -0.203317
H       -1.102025    4.605216   -0.063975
Ni       1.133042   -0.039528   -0.179790
C        2.659591   -1.154310   -0.289903
C        3.316323    0.177259   -0.328112
H        2.682680   -1.742045   -1.209285
H        2.825484   -1.749876    0.610547
H        2.456589    1.004327   -0.315304
H        3.764846    0.406472   -1.300060
C        4.224338    0.561971    0.844321
H        3.741793    0.353778    1.804564
H        5.145814   -0.026080    0.792575
H        4.496625    1.621409    0.815462

33
Ni-B-s_009, G=-859.062558 a.u.
C       -1.015600   -3.428824    0.039968
C       -2.256384   -2.824692    0.113312
C       -2.345130   -1.413457    0.098083
C       -1.133694   -0.693364    0.007224
C        0.140561   -2.632867   -0.048443
C       -3.579678   -0.681670    0.168437
C       -1.146993    0.738721   -0.014055
C       -2.373266    1.435887    0.055882
C       -3.593364    0.683095    0.148252
C       -2.310234    2.848712    0.029142
H       -3.226046    3.430728    0.080443
C       -1.080569    3.472791   -0.062500
C        0.088530    2.692026   -0.127515
H       -4.508846   -1.239212    0.238319
H       -0.914296   -4.508434    0.049118
H       -3.161436   -3.421474    0.182098
H        1.124759   -3.081405   -0.107318
H       -4.533766    1.223376    0.201915
H       -0.999451    4.553947   -0.085478
H        1.064437    3.160894   -0.200236
N        0.062619    1.359979   -0.104064
N        0.087215   -1.300673   -0.064379
Ni       1.506831   -0.016344   -0.179194
C        3.048476   -1.109909   -0.266741
C        3.687945    0.230314   -0.296842
H        3.089199   -1.698083   -1.185102
H        3.206518   -1.702740    0.636804
H        2.818153    1.047005   -0.296492
H        4.147270    0.464069   -1.262638
C        4.574959    0.626694    0.887836
H        4.081682    0.412950    1.841383
H        5.504571    0.050538    0.849405
H        4.833790    1.689571    0.862080

31
Ni-B-s_010, G=-707.768797 a.u.
C       -2.750893    1.485215    0.055167
C       -1.478470    0.790995   -0.014429
C       -3.901402    0.777492    0.161528
C       -1.481694   -0.715129    0.033497
C       -2.757349   -1.394753    0.148830
C       -3.903422   -0.672842    0.209132
H       -4.853209    1.297019    0.213781
H       -4.857050   -1.184487    0.296068
N       -0.302067   -1.271728   -0.035550
N       -0.295255    1.323476   -0.117369
H       -2.778537    2.566715    0.022494
H       -2.796441   -2.475304    0.188374
C       -0.060537    2.759444   -0.182873
H        0.596195    3.041508    0.647795
H        0.472291    2.980878   -1.114502
H       -0.964714    3.368695   -0.140324
C       -0.096039   -2.715677   -0.008286
H        0.446633   -3.006065   -0.912452
H        0.534575   -2.961256    0.851480
H       -1.020249   -3.290939    0.051824
Ni       1.131500   -0.031888   -0.175496
C        2.674803   -1.130226   -0.249741
C        3.319315    0.207831   -0.298060
H        2.712405   -1.731253   -1.159495
H        2.832023   -1.714175    0.659159
H        2.455672    1.028208   -0.312209
H        3.781245    0.424623   -1.266680
C        4.206332    0.616782    0.882720
H        3.710255    0.421314    1.838810
H        5.131615    0.033233    0.855049
H        4.472684    1.677127    0.840234

29
Ni-B-s_011, G=-781.543326 a.u.
C       -2.489950    1.419100    0.052010
C       -1.224049    0.733256   -0.016799
C       -3.609117    0.643183    0.148196
C       -1.152737   -0.674499    0.013912
C       -2.324906   -1.497489    0.114513
C       -3.525128   -0.847699    0.180124
C       -1.762537   -2.860352    0.108137
H       -2.310457   -3.790343    0.168351
C       -0.411721   -2.724465    0.010964
H       -4.603770    1.076561    0.204582
H       -4.464536   -1.388191    0.257212
H        0.350807   -3.488923   -0.023967
N       -0.030898   -1.338896   -0.048288
C       -0.726582    2.840971   -0.107886
H       -0.057626    3.687139   -0.177131
N       -0.180906    1.507660   -0.109755
C       -2.084501    2.834177   -0.013649
H       -2.733278    3.698635    0.008009
Ni       1.381814   -0.007954   -0.186348
C        2.934364   -1.065604   -0.275629
C        3.562546    0.282629   -0.316481
H        2.950343   -1.659887   -1.190415
H        3.078472   -1.655057    0.631870
H        2.694599    1.088765   -0.325318
H        4.021152    0.503399   -1.285877
C        4.450947    0.687462    0.865346
H        3.956874    0.486765    1.821224
H        5.379269    0.109105    0.833112
H        4.710221    1.749369    0.825850

31
Ni-B-s_012, G=-820.524048 a.u.
C       -3.521592    1.280539    0.112552
C       -2.174286    1.646391    0.018315
C       -1.069146    0.727377   -0.032084
C       -4.087176   -0.002600    0.176816
C       -1.058624   -0.666454   -0.002450
C       -3.493097   -1.273723    0.166415
C       -2.136954   -1.610530    0.086912
H       -4.235940    2.102699    0.140129
H       -5.172920   -0.013283    0.246511
H       -4.187525   -2.110847    0.228914
C       -0.129600   -2.644926   -0.020042
H        0.680609   -3.361796   -0.056986
C       -1.486947   -2.889394    0.072460
H       -1.966354   -3.857899    0.123831
N        0.138096   -1.295039   -0.065871
C       -1.555688    2.937075   -0.050139
H       -2.056809    3.895944   -0.039421
C       -0.192911    2.715157   -0.132829
H        0.595911    3.455161   -0.200376
N        0.116090    1.372293   -0.122532
Ni       1.549675   -0.025139   -0.184108
C        3.091444   -1.115734   -0.252769
C        3.727197    0.235098   -0.291114
H        3.160910   -1.715051   -1.161914
H        3.260549   -1.699874    0.654400
H        2.876364    1.054673   -0.302281
H        4.210599    0.453211   -1.249685
C        4.611724    0.628431    0.897087
H        4.102392    0.424942    1.844790
H        5.537811    0.044046    0.877678
H        4.878140    1.690932    0.873465

33
Ni-B-s_013, G=-746.662958 a.u.
C       -3.746359    1.307195    0.102222
C       -2.391412    1.602757    0.006899
C       -1.238057    0.774179   -0.037914
C       -4.395495    0.075277    0.184765
C       -1.255685   -0.715011    0.008783
C       -3.775363   -1.172352    0.186794
C       -2.426831   -1.509505    0.110950
H       -4.396369    2.181457    0.114001
H       -5.480142    0.090030    0.253576
H       -4.445479   -2.028336    0.258782
N       -0.037593   -1.265783   -0.054966
N       -0.006788    1.276095   -0.129968
C        0.189659    2.715537   -0.188477
H       -0.302423    3.168386   -1.062887
H       -0.192616    3.225467    0.709117
H        1.258167    2.930198   -0.261846
H       -2.178729    2.664732   -0.042179
H       -2.244167   -2.577217    0.135042
C        0.109186   -2.712930   -0.025463
H       -0.286223   -3.144839    0.906360
H       -0.414222   -3.193065   -0.865970
H        1.164659   -2.966557   -0.094848
Ni       1.378840   -0.054589   -0.174005
C        2.950238   -1.123827   -0.227638
C        3.568319    0.237867   -0.278940
H        3.057711   -1.731413   -1.128828
H        3.149257   -1.693879    0.683723
H        2.708130    1.038924   -0.295488
H        4.051702    0.454436   -1.238324
C        4.449218    0.652688    0.904556
H        3.942148    0.451484    1.854135
H        5.381276    0.077453    0.890496
H        4.705939    1.717784    0.872592

33
Ni-B-s_014, G=-633.922362 a.u.
C       -2.281135   -0.395193    0.263208
H       -3.244207   -0.877854    0.421599
C       -2.146801    0.924591    0.215112
H       -2.997192    1.595677    0.332296
N       -1.130437   -1.273781    0.104155
N       -0.846231    1.527253    0.002209
C       -0.988722   -2.113616    1.335749
H       -1.902169   -2.698848    1.502275
H       -0.144625   -2.791872    1.207276
H       -0.811748   -1.468666    2.197923
C       -0.505264    2.398665    1.166459
H        0.474585    2.851523    0.997683
H       -1.249525    3.196662    1.289022
H       -0.473533    1.796034    2.076282
C       -1.361996   -2.166118   -1.075857
H       -0.515125   -2.845319   -1.178672
H       -2.280271   -2.750347   -0.934241
H       -1.455873   -1.559618   -1.978043
C       -0.876861    2.349055   -1.244833
H       -1.629170    3.145379   -1.169965
H        0.105244    2.803089   -1.396689
H       -1.115378    1.709954   -2.097238
Ni       0.408980   -0.079744   -0.160984
C        1.846207   -1.299910   -0.367149
C        2.589529   -0.015327   -0.480680
H        1.772972   -1.902824   -1.273853
H        2.054590   -1.896653    0.523511
H        1.799967    0.871733   -0.412269
H        2.974996    0.166550   -1.489240
C        3.618900    0.311610    0.606529
H        3.205025    0.151378    1.607387
H        4.485484   -0.346354    0.489680
H        3.968061    1.346375    0.537035

39
Ni-B-s_015, G=-787.530359 a.u.
C        2.702995    1.473915   -0.073487
C        1.507663    0.749084   -0.007906
C        1.539460   -0.647215   -0.056395
C        2.766280   -1.311079   -0.169817
C        3.953070   -0.585017   -0.234754
C        3.921983    0.810318   -0.186626
H        2.685744    2.558572   -0.036355
H        2.803451   -2.394831   -0.208104
H        4.899371   -1.109182   -0.322724
H        4.843929    1.380798   -0.236906
C        0.264452   -2.295272    1.211743
H       -0.688155   -2.823175    1.254510
H        1.077665   -3.026672    1.150299
H        0.390927   -1.695890    2.115005
C        0.135812    2.217960    1.371182
H       -0.860534    2.658607    1.457057
H        0.316352    1.564736    2.227317
H        0.877934    3.024904    1.376238
N        0.268115   -1.395452    0.013607
N        0.208059    1.417833    0.111551
C       -0.045307    2.301794   -1.065868
H       -1.042064    2.740309   -0.974371
H        0.690440    3.112513   -1.124237
H        0.006181    1.709872   -1.981968
C        0.083707   -2.216101   -1.226402
H        0.893030   -2.946710   -1.332369
H       -0.867751   -2.743955   -1.162721
H        0.079745   -1.559286   -2.098033
Ni      -1.169957   -0.070944    0.164723
C       -2.736063   -1.142168    0.252208
C       -3.356341    0.210822    0.315774
H       -2.801888   -1.747565    1.157881
H       -2.940908   -1.716206   -0.654125
H       -2.482476    1.012882    0.312167
H       -3.799593    0.431127    1.292564
C       -4.263273    0.633912   -0.844930
H       -3.791074    0.432579   -1.812021
H       -5.195668    0.062883   -0.798864
H       -4.515700    1.697743   -0.796923

17
Ni-B-s_016, G=-515.322393 a.u.
C        2.562798   -0.846937    0.078312
H        3.491716   -1.427669    0.116670
C        2.530607    0.655562    0.301671
H        3.424746    1.251358    0.513842
O        1.476364   -1.368366   -0.148272
O        1.418176    1.179733    0.230106
Ni      -0.053820    0.004386   -0.154271
C       -1.533849    1.171284   -0.189128
C       -2.229470   -0.112033   -0.428648
H       -1.424229    1.868017   -1.021722
H       -1.662704    1.652870    0.782038
H       -1.388890   -0.964132   -0.504610
H       -2.632124   -0.195943   -1.443527
C       -3.187711   -0.627442    0.649847
H       -2.742445   -0.559706    1.647101
H       -4.094601   -0.015255    0.637433
H       -3.475091   -1.665893    0.465374

23
Ni-B-s_017, G=-668.929843 a.u.
C        2.688833    1.437948    0.200333
C        1.455251    0.713755    0.054455
C        1.481467   -0.813606   -0.063985
C        2.749989   -1.499717   -0.026934
C        3.871402   -0.746288    0.113033
C        3.840730    0.715925    0.226201
H        2.663564    2.519136    0.283664
H        2.767054   -2.581019   -0.111172
H        4.844336   -1.227766    0.144799
H        4.792855    1.227024    0.334876
O        0.318356    1.230936    0.013696
O        0.367489   -1.351617   -0.186301
Ni      -1.124123    0.004189   -0.192965
C       -2.627544    1.139863   -0.219731
C       -3.309495   -0.170785   -0.325202
H       -2.592131    1.778255   -1.103687
H       -2.716392    1.688249    0.719796
H       -2.461949   -1.013123   -0.388702
H       -3.773897   -0.332914   -1.303464
C       -4.194014   -0.618086    0.843086
H       -3.689816   -0.473099    1.803487
H       -5.110101   -0.019638    0.844160
H       -4.474569   -1.671012    0.752568

25
Ni-B-s_018, G=-707.876772 a.u.
C        3.668848   -1.292544    0.047080
C        2.319318   -1.607205   -0.063065
C        1.179150   -0.772159   -0.080960
C        4.292302   -0.047937    0.173040
C        1.185874    0.703490    0.020309
C        3.671921    1.200718    0.217782
C        2.319995    1.528594    0.151513
H        4.338614   -2.150816    0.032332
H        5.376988   -0.054018    0.243761
H        4.341376    2.053152    0.319994
H        2.066756   -2.661268   -0.151849
H        2.067892    2.585004    0.207197
O        0.012639   -1.301068   -0.193909
O        0.018286    1.260967   -0.018786
Ni      -1.367987    0.039470   -0.192293
C       -2.911017    1.130022   -0.210361
C       -3.546956   -0.217824   -0.305760
H       -2.970390    1.769389   -1.092221
H       -3.066517    1.675647    0.722467
H       -2.695714   -1.034085   -0.361874
H       -4.036292   -0.395647   -1.269837
C       -4.418930   -0.667471    0.871286
H       -3.901968   -0.501712    1.822168
H       -5.347466   -0.086841    0.884295
H       -4.680074   -1.729267    0.804147

25
Ni-B-s_019, G=-595.075109 a.u.
C       -2.374531    0.770337   -0.025626
H       -3.250518    1.407182   -0.036767
C       -2.406858   -0.557973    0.022283
H       -3.306841   -1.158753    0.049960
O       -1.139032    1.385855   -0.145107
C       -1.206245   -2.598490    0.483819
H       -2.037461   -3.145568    0.032414
H       -0.260996   -3.050543    0.193043
H       -1.306168   -2.564173    1.571533
C       -1.077770    2.776145    0.266904
H       -1.848239    3.340045   -0.265207
H       -1.218732    2.851601    1.348328
H       -0.091346    3.138060   -0.019303
O       -1.198155   -1.246222   -0.051292
Ni       0.309024   -0.033898   -0.206399
C        1.806375   -1.175395   -0.335958
C        2.484250    0.138745   -0.430128
H        1.755186   -1.783238   -1.240830
H        1.972959   -1.751852    0.576537
H        1.632591    0.980570   -0.395271
H        2.884390    0.344133   -1.428132
C        3.446072    0.537000    0.693456
H        3.007733    0.350885    1.678824
H        4.358584   -0.060873    0.607297
H        3.725938    1.592374    0.629450

27
Ni-B-s_020, G=-746.284229 a.u.
C       -1.834699    0.728455    0.054793
C       -2.786166    1.702007    0.116685
C       -2.105336    2.961393    0.022593
C       -0.781497    2.701257   -0.091632
O       -0.581394    1.326484   -0.074411
H       -3.851160    1.548760    0.217250
H       -2.561020    3.941274    0.038994
H        0.108303    3.302123   -0.188722
C       -1.801466   -0.705889    0.086279
C       -2.700717   -1.722736    0.192523
O       -0.517577   -1.253505   -0.019500
C       -1.960034   -2.951741    0.152039
H       -3.771878   -1.617245    0.288782
C       -0.650123   -2.639375    0.023912
H       -2.369499   -3.950165    0.212437
H        0.268189   -3.197711   -0.048630
Ni       0.964036   -0.002805   -0.186530
C        2.494430   -1.099784   -0.303271
C        3.134443    0.233607   -0.346461
H        2.479542   -1.686010   -1.223603
H        2.636749   -1.692623    0.602595
H        2.252844    1.049748   -0.341148
H        3.567288    0.469999   -1.323890
C        4.031141    0.644546    0.824993
H        3.557184    0.425979    1.786753
H        4.967064    0.080223    0.768484
H        4.275312    1.709920    0.790121

29
Ni-B-s_021, G=-822.488891 a.u.
C       -0.753648    2.842930   -0.113400
C       -2.102475    2.780950   -0.016852
C       -2.480496    1.378464    0.049877
C       -1.262655    0.713835   -0.016036
C       -3.660611    0.597870    0.153191
C       -1.196004   -0.648807    0.016346
C       -2.326537   -1.444686    0.115555
C       -3.585720   -0.795351    0.185641
C       -1.795043   -2.799963    0.112631
H       -2.357546   -3.721705    0.175302
C       -0.448343   -2.728836    0.016231
H       -4.630408    1.081142    0.207032
H       -0.044152    3.651534   -0.186930
H       -2.761286    3.638316    0.004491
H       -4.496998   -1.378632    0.264193
H        0.348795   -3.452999   -0.021707
O       -0.186116    1.551112   -0.115697
O       -0.030669   -1.375020   -0.046833
Ni       1.430831   -0.035239   -0.190859
C        2.998672   -1.068489   -0.276236
C        3.598168    0.287850   -0.306969
H        3.011614   -1.655337   -1.196190
H        3.132453   -1.658108    0.632933
H        2.699455    1.071810   -0.325447
H        4.050048    0.529254   -1.274796
C        4.458794    0.719615    0.884462
H        3.966853    0.494189    1.835551
H        5.408093    0.176191    0.852050
H        4.679464    1.790021    0.851161

31
Ni-B-s_022, G=-748.690177 a.u.
C       -2.732783   -1.358813    0.159060
C       -1.537443   -0.662278    0.037485
C       -1.531873    0.738861   -0.009842
C       -2.723723    1.448598    0.063642
C       -3.928889    0.747383    0.185683
C       -3.933296   -0.642500    0.233055
H       -2.749384   -2.440902    0.197126
H       -2.730789    2.531213    0.027914
H       -4.860063    1.300954    0.243106
H       -4.867641   -1.185435    0.327873
O       -0.277828   -1.271449   -0.045546
O       -0.270800    1.321030   -0.131529
C       -0.187263    2.761954   -0.215893
H        0.870635    2.997229   -0.318974
H       -0.736999    3.114178   -1.092424
H       -0.584108    3.210748    0.698272
C       -0.223202   -2.719759   -0.033305
H        0.826350   -2.984682   -0.122160
H       -0.629833   -3.090854    0.910474
H       -0.786986   -3.110977   -0.883507
Ni       1.206033   -0.038138   -0.182274
C        2.745697   -1.129369   -0.239108
C        3.384439    0.206891   -0.277707
H        2.777696   -1.726524   -1.152242
H        2.875401   -1.711417    0.675850
H        2.503351    1.017124   -0.309553
H        3.851322    0.431883   -1.242086
C        4.243670    0.631176    0.916733
H        3.738086    0.423956    1.864915
H        5.180516    0.065805    0.898402
H        4.490556    1.696053    0.878437

27
Ni-B-s_023, G=-1203.516957 a.u.
C       -3.464873   -0.882183    0.227741
C       -2.013397   -0.836560    0.103533
C       -2.130395    0.675264    0.072269
C       -3.572721    0.495365    0.199193
H       -4.407281    1.184652    0.250414
H       -4.180080   -1.691882    0.310019
P       -0.755850    1.621987   -0.070945
P       -0.506476   -1.555841   -0.005183
C       -1.127054    3.427984   -0.091324
H       -0.613200    3.918271    0.741450
H       -0.765963    3.866638   -1.026827
H       -2.202140    3.603438   -0.003530
C       -0.523851   -3.393537    0.042096
H       -0.089239   -3.792319   -0.879578
H        0.069157   -3.748536    0.890427
H       -1.549919   -3.756479    0.142993
Ni       0.971253    0.057287   -0.183461
C        2.540123   -1.027646   -0.304024
C        3.163165    0.323083   -0.334291
H        2.555244   -1.606660   -1.227719
H        2.710259   -1.627625    0.590892
H        2.311574    1.143206   -0.358583
H        3.636812    0.537071   -1.298155
C        4.039654    0.711990    0.861998
H        3.527512    0.515193    1.809275
H        4.962843    0.124824    0.844725
H        4.310302    1.771425    0.829863

33
Ni-B-s_024, G=-1207.199628 a.u.
C       -1.956913   -1.529959    0.286383
H       -2.570270   -2.419096    0.438467
C       -2.504758   -0.306824    0.254051
H       -3.579982   -0.173349    0.379584
P       -0.146442   -1.726530    0.072382
P       -1.442225    1.166308   -0.004297
C       -1.846817    2.271382    1.417777
H       -1.326658    3.226232    1.290666
H       -2.923366    2.462166    1.477028
H       -1.510905    1.816808    2.354021
C       -2.204404    2.027455   -1.448017
H       -3.266680    2.227809   -1.274044
H       -1.688799    2.979124   -1.612204
H       -2.097127    1.416662   -2.348813
C        0.403476   -2.673254    1.552297
H       -0.166268   -3.602918    1.653745
H        1.465240   -2.917934    1.452207
H        0.268400   -2.069462    2.453833
C        0.038620   -2.909893   -1.325480
H        1.096719   -3.158098   -1.452320
H       -0.520914   -3.831267   -1.132692
H       -0.326019   -2.455280   -2.250645
Ni       0.640904    0.278179   -0.196221
C        2.474894   -0.238174   -0.398431
C        2.605300    1.245663   -0.484090
H        2.663388   -0.798704   -1.314770
H        2.909821   -0.707886    0.485245
H        1.529328    1.743414   -0.457683
H        2.927526    1.577573   -1.476425
C        3.371159    1.940799    0.647538
H        3.010911    1.614116    1.628656
H        4.434533    1.692145    0.577188
H        3.272472    3.029106    0.589717

39
Ni-B-s_025, G=-1360.811094 a.u.
C        3.023125    1.317452   -0.114258
C        1.774138    0.683825   -0.038489
C        1.710188   -0.725123   -0.065040
C        2.893155   -1.472327   -0.166803
C        4.128204   -0.829971   -0.241485
C        4.193084    0.565849   -0.215142
H        3.089911    2.401979   -0.094798
H        2.858623   -2.558389   -0.188355
H        5.038696   -1.416294   -0.320037
H        5.154548    1.067061   -0.273161
C        0.158185   -2.693252    1.462847
H       -0.770346   -3.268355    1.526425
H        0.997914   -3.386461    1.350451
H        0.284099   -2.129581    2.391363
C        0.419020    2.729890    1.561646
H       -0.455065    3.382234    1.655795
H        0.501055    2.127887    2.471071
H        1.314142    3.352533    1.465255
C        0.214570    2.801275   -1.329858
H       -0.661537    3.454726   -1.267761
H        1.116545    3.421502   -1.329950
H        0.165782    2.245101   -2.270321
C       -0.051328   -2.627198   -1.440678
H        0.795376   -3.319722   -1.483206
H       -0.979486   -3.204576   -1.394762
H       -0.061360   -2.021659   -2.351138
P        0.059543   -1.533142    0.036328
P        0.199903    1.629142    0.096185
Ni      -1.413869    0.047007    0.179759
C       -2.946967   -1.098072    0.278253
C       -3.611862    0.237863    0.301343
H       -2.991211   -1.680114    1.199525
H       -3.117748   -1.702056   -0.614404
H       -2.790355    1.092476    0.326019
H       -4.105717    0.440421    1.257291
C       -4.491588    0.594991   -0.902303
H       -3.965540    0.411586   -1.845073
H       -5.394751   -0.022934   -0.892911
H       -4.798475    1.645217   -0.878480

17
Ni-B-s_026, G=-1161.271982 a.u.
C       -2.549055   -0.709502    0.238999
C       -2.605860    0.733264    0.145432
S       -1.145496   -1.576016    0.133663
S       -1.279122    1.685910   -0.076983
H       -3.479599   -1.257379    0.387071
H       -3.583073    1.208524    0.227748
Ni       0.347688    0.012442   -0.166251
C        1.867248   -1.134632   -0.294082
C        2.550415    0.177899   -0.411596
H        1.789337   -1.755665   -1.188132
H        2.013627   -1.701911    0.627089
H        1.725863    1.031174   -0.451455
H        2.990299    0.328950   -1.403314
C        3.478107    0.594043    0.735794
H        2.994509    0.463796    1.709021
H        4.377077   -0.029268    0.714848
H        3.785434    1.638653    0.637993

23
Ni-B-s_027, G=-1314.876081 a.u.
C        1.683991    0.774870    0.015908
C        1.646706   -0.710157   -0.051052
C        2.879109   -1.427190   -0.159106
C        4.064701   -0.747865   -0.198821
C        4.105556    0.691307   -0.133363
C        2.959814    1.427077   -0.029573
H        2.849775   -2.510581   -0.207836
H        4.998506   -1.295610   -0.280804
H        5.069006    1.190432   -0.167743
H        2.987785    2.510246    0.020127
S        0.277956    1.683097    0.139182
S        0.190556   -1.557606   -0.004214
Ni      -1.309070    0.022813    0.181313
C       -2.823479   -1.134866    0.258773
C       -3.522437    0.175067    0.314153
H       -2.790680   -1.737377    1.167878
H       -2.923106   -1.722523   -0.655673
H       -2.710757    1.038018    0.371144
H       -4.013322    0.343440    1.278629
C       -4.398964    0.553843   -0.885207
H       -3.866417    0.407950   -1.830317
H       -5.290794   -0.079970   -0.894618
H       -4.722231    1.596816   -0.827303

25
Ni-B-s_028, G=-1353.819824 a.u.
C       -3.965706    1.248259    0.089208
C       -2.612530    1.564387   -0.004767
C       -1.448159    0.763961   -0.039363
C       -4.577416   -0.002206    0.179662
C       -1.435438   -0.695187    0.022515
C       -3.935640   -1.238209    0.195144
C       -2.571994   -1.522365    0.126338
H       -4.635129    2.106075    0.091820
H       -5.662759   -0.012640    0.244601
H       -4.581231   -2.110700    0.271409
H       -2.401992    2.629469   -0.063322
H       -2.331768   -2.583011    0.158041
S        0.039808    1.634304   -0.165055
S        0.075849   -1.550325   -0.031614
Ni       1.566852   -0.003407   -0.186598
C        3.104877   -1.135087   -0.225806
C        3.766201    0.202919   -0.277317
H        3.161701   -1.746987   -1.126522
H        3.248091   -1.709138    0.691150
H        2.942959    1.044388   -0.331603
H        4.280338    0.385082   -1.227576
C        4.627819    0.594923    0.927896
H        4.084955    0.424954    1.863479
H        5.538305   -0.013647    0.948143
H        4.922084    1.649532    0.890785

25
Ni-B-s_029, G=-1241.060741 a.u.
C       -2.469930   -0.697229    0.007293
C       -2.514082    0.636704   -0.037985
S       -0.978136   -1.619212   -0.339394
S       -1.096431    1.630821   -0.458756
C       -0.828052   -2.633613    1.186889
H       -1.709788   -3.274100    1.262123
H        0.059033   -3.257363    1.060326
H       -0.730210   -2.002029    2.070200
C       -1.012928    2.780390    0.974845
H       -0.851602    2.236730    1.906352
H       -0.178797    3.457918    0.778966
H       -1.939116    3.357613    1.017285
H       -3.364621   -1.293619    0.170168
H       -3.449215    1.174735    0.098590
Ni       0.536314   -0.005238   -0.335328
C        2.094464   -1.105472   -0.361169
C        2.726856    0.236171   -0.401397
H        2.137716   -1.711193   -1.266704
H        2.219955   -1.679849    0.558424
H        1.866325    1.058303   -0.443073
H        3.208804    0.445102   -1.361943
C        3.584117    0.650771    0.799780
H        3.066036    0.458440    1.744834
H        4.512726    0.072066    0.797066
H        3.846349    1.711844    0.757435

31
Ni-B-s_030, G=-1394.674290 a.u.
C       -1.680142    0.673513   -0.264486
C       -1.700517   -0.729881   -0.217386
C       -2.915855   -1.409268   -0.363233
C       -4.102250   -0.694056   -0.524366
C       -4.078877    0.701326   -0.574825
C       -2.868705    1.385237   -0.461863
H       -2.931063   -2.495047   -0.361144
H       -5.040587   -1.228828   -0.632545
H       -4.998540    1.258711   -0.721994
H       -2.846756    2.468720   -0.534203
S       -0.133162    1.599081   -0.159851
S       -0.184108   -1.688083   -0.058781
C       -0.255538    2.336091    1.523725
H       -0.354946    1.562215    2.285642
H        0.658700    2.911897    1.682260
H       -1.115973    3.007680    1.545474
C       -0.311290   -2.329016    1.662951
H       -1.191177   -2.970455    1.738892
H        0.586117   -2.926627    1.840543
H       -0.370110   -1.512636    2.384227
Ni       1.376241    0.000492    0.010536
C        2.917112    1.124769    0.019230
C        3.569705   -0.208748    0.017818
H        2.991902    1.715482    0.933465
H        3.000712    1.719110   -0.891619
H        2.724943   -1.043364    0.107709
H        4.109170   -0.414140    0.948430
C        4.361888   -0.607178   -1.232067
H        3.785513   -0.420423   -2.143548
H        5.280157   -0.014024   -1.281790
H        4.640320   -1.664747   -1.209699

17
Ni-B-t_031, G=-924.892418 a.u.
C        2.754865   -0.192803    0.190139
H        3.769386   -0.560285    0.276141
C        2.426396    1.084368    0.284734
H        3.074744    1.933119    0.454041
F        1.099985    1.467822    0.161775
Cl       1.542216   -1.425923   -0.089764
Ni      -0.311188    0.087666   -0.163021
C       -1.857761    1.171921   -0.249735
C       -2.474694   -0.155986   -0.404618
H       -1.786225    1.819909   -1.124963
H       -1.998994    1.698589    0.696193
H       -1.567406   -0.958703   -0.445812
H       -2.872973   -0.332643   -1.409362
C       -3.378020   -0.678239    0.715225
H       -2.932709   -0.511646    1.700558
H       -4.331631   -0.142653    0.674260
H       -3.583190   -1.745632    0.599074

17
Ni-B-t_032, G=-863.146491 a.u.
C       -2.642337    0.328630    0.182805
H       -3.658860    0.703408    0.281960
C       -2.466728   -0.983967    0.294456
H       -3.145032   -1.804103    0.470875
F       -1.138272   -1.480803    0.164955
S       -1.363600    1.494381   -0.110630
Ni       0.229518   -0.115037   -0.157783
C        1.802692   -1.217001   -0.240409
C        2.369885    0.130797   -0.406047
H        1.785909   -1.874923   -1.109744
H        1.991795   -1.729248    0.704388
H        1.453555    0.935341   -0.442673
H        2.774175    0.319849   -1.405948
C        3.262517    0.682448    0.708535
H        2.816185    0.498917    1.690771
H        4.236941    0.183622    0.675447
H        3.424723    1.759871    0.602298

21
Ni-B-t_033, G=-902.790943 a.u.
C        2.512319   -0.477504   -0.438410
H        3.566729   -0.363755   -0.671418
C        2.022075   -1.677666   -0.168055
H        2.520122   -2.637396   -0.133616
F        0.668848   -1.820750    0.123769
S        1.461589    0.958819   -0.552986
C        2.085843    1.990376    0.840392
H        1.478176    2.898337    0.841262
H        1.989284    1.465611    1.791272
H        3.126678    2.254476    0.643270
Ni      -0.463889   -0.167664    0.115214
C       -2.135785   -0.954558    0.582161
C       -2.550562    0.437572    0.385187
H       -2.075570   -1.343674    1.599572
H       -2.422613   -1.690521   -0.171204
H       -1.531483    1.080029    0.156614
H       -2.832608    0.945777    1.313177
C       -3.457727    0.776191   -0.799654
H       -3.125801    0.274409   -1.713440
H       -4.473351    0.437354   -0.572212
H       -3.492687    1.853131   -0.985129

21
Ni-B-t_034, G=-534.756512 a.u.
C       -2.511522    0.099839    0.184630
H       -3.536151    0.460955    0.282687
C       -2.184516   -1.344553    0.271916
H       -2.960558   -2.099226    0.439434
N       -1.497276    0.863328   -0.012832
O       -1.004000   -1.689001    0.150844
C       -1.670433    2.306142   -0.121246
H       -1.059163    2.785194    0.651253
H       -1.282941    2.626740   -1.094411
H       -2.715229    2.613642   -0.015276
Ni       0.199738   -0.209204   -0.138986
C        1.845512   -1.133546   -0.279861
C        2.329117    0.252752   -0.417067
H        1.832584   -1.769907   -1.165684
H        2.068478   -1.665295    0.646735
H        1.354942    0.971192   -0.404980
H        2.687224    0.488804   -1.424333
C        3.219660    0.825107    0.689573
H        2.818047    0.599230    1.682190
H        4.212752    0.371863    0.613283
H        3.333380    1.908797    0.596098

25
Ni-B-t_035, G=-840.776970 a.u.
C        2.508688    0.507299    0.124217
H        3.589438    0.606493    0.172115
C        1.697088    1.715814    0.163853
H        2.200971    2.677991    0.279551
N        0.405568    1.684796    0.073585
C        2.768751   -2.381061   -0.047022
H        2.521061   -3.072336    0.765571
H        2.616130   -2.907573   -0.995748
H        3.814951   -2.076516    0.037252
C       -0.331723    2.947151    0.148698
H       -0.918048    3.080515   -0.764613
H       -1.022926    2.911478    0.995888
H        0.345276    3.798773    0.271637
P        1.650315   -0.928054    0.026229
Ni      -0.475059   -0.029782   -0.134681
C       -2.288661    0.501923   -0.377535
C       -2.442827   -0.969384   -0.425327
H       -2.407957    1.055400   -1.309317
H       -2.684208    1.016896    0.499011
H       -1.355619   -1.460907   -0.348195
H       -2.720452   -1.334547   -1.419546
C       -3.234536   -1.641373    0.701985
H       -2.912271   -1.281309    1.684119
H       -4.296677   -1.406365    0.584203
H       -3.122383   -2.729088    0.677405

21
Ni-B-t_036, G=-857.730322 a.u.
C       -2.521472   -0.745462    0.241572
H       -3.507001   -1.184192    0.389659
C       -2.391467    0.704124    0.156771
H       -3.281651    1.329925    0.242143
N       -1.217104    1.209794   -0.018822
C       -1.065607    2.657722   -0.108395
H       -0.375880    2.985683    0.677378
H       -0.607442    2.901150   -1.073653
H       -2.018282    3.187020   -0.008068
S       -1.199698   -1.718497    0.115409
Ni       0.278819   -0.098543   -0.155541
C        1.826521   -1.185118   -0.315538
C        2.472990    0.151398   -0.407342
H        1.787118   -1.791490   -1.222130
H        2.016572   -1.769252    0.587144
H        1.620666    0.975737   -0.400353
H        2.894490    0.345051   -1.399257
C        3.413201    0.558727    0.732605
H        2.953312    0.385313    1.710722
H        4.327169   -0.040189    0.676257
H        3.693905    1.613506    0.662479

21
Ni-B-t_037, G=-919.927873 a.u.
C        2.679203   -0.453465   -0.241454
H        3.631822   -0.887094   -0.494512
C        2.281854    0.841386   -0.188363
H        3.070345    1.593429   -0.291742
N        1.008741    1.259622   -0.032796
C        0.791957    2.678959    0.190492
H       -0.142054    3.004005   -0.284756
H        0.724092    2.938813    1.260190
H        1.603556    3.284714   -0.240341
Cl       1.346892   -1.648662   -0.073969
Ni      -0.291584   -0.135717    0.143429
C       -1.818602   -1.287994    0.274028
C       -2.454557    0.046198    0.398954
H       -1.810544   -1.917790    1.164643
H       -2.025739   -1.841565   -0.643864
H       -1.597493    0.880891    0.404324
H       -2.880014    0.233254    1.390887
C       -3.391418    0.494952   -0.726785
H       -2.934815    0.319538   -1.706129
H       -4.323955   -0.077457   -0.678474
H       -3.639833    1.559025   -0.650410

21
Ni-B-t_038, G=-559.550317 a.u.
C        2.424309   -1.133307   -0.227295
H        3.129610   -1.886057   -0.532885
C        2.432155    0.215553   -0.218215
H        3.395974    0.719682   -0.327759
N        1.299669    0.946211   -0.081456
C        1.435677    2.360595    0.201072
H        0.569426    2.909654   -0.187581
H        1.509122    2.585042    1.279904
H        2.332092    2.783737   -0.279394
F        1.096255   -1.684301   -0.087348
Ni      -0.191474   -0.229674    0.124754
C       -1.835945   -1.198836    0.263444
C       -2.304694    0.194739    0.415390
H       -1.874440   -1.839426    1.145689
H       -2.111886   -1.712630   -0.659637
H       -1.341567    0.927371    0.408142
H       -2.676986    0.428212    1.418733
C       -3.194553    0.777832   -0.685882
H       -2.786519    0.550222   -1.675781
H       -4.194464    0.335804   -0.619195
H       -3.294758    1.865044   -0.598106

29
Ni-B-t_039, G=-594.242393 a.u.
C       -2.102498    1.098318   -0.249095
H       -2.901338    1.833793   -0.381344
C       -2.407566   -0.222464   -0.177662
H       -3.400838   -0.647216   -0.287042
N       -0.826549    1.547071   -0.183715
N       -1.282904   -1.135506    0.007917
C       -0.559414    2.963362   -0.092573
H        0.296251    3.241485   -0.720307
H       -1.427531    3.545698   -0.437839
H       -0.330060    3.292661    0.934923
C       -1.165848   -2.064732   -1.141151
H       -0.310065   -2.735879   -1.002887
H       -2.076115   -2.675210   -1.244696
H       -1.026798   -1.482102   -2.053811
C       -1.435370   -1.908120    1.264027
H       -2.354733   -2.513228    1.241338
H       -0.579914   -2.579208    1.405253
H       -1.493719   -1.211724    2.102806
Ni       0.333918    0.138517    0.121059
C        1.999734    1.002854    0.312257
C        2.461966   -0.418682    0.454531
H        2.080904    1.626941    1.204452
H        2.342322    1.521216   -0.586816
H        1.529646   -1.123507    0.394198
H        2.824963   -0.649331    1.462742
C        3.417284   -0.947843   -0.621062
H        3.031979   -0.729299   -1.622789
H        4.393084   -0.460054   -0.522272
H        3.568706   -2.030626   -0.540618

25
Ni-B-t_040, G=-574.811543 a.u.
C       -2.483178   -0.387835    0.051393
H       -3.424138   -0.917702    0.070307
C       -2.225667    0.933921    0.158769
H       -3.059762    1.630917    0.271647
N       -0.950248    1.405124    0.145984
C       -0.762322    2.832633   -0.006882
H        0.201613    3.137362    0.418981
H       -0.776130    3.170474   -1.059423
H       -1.544497    3.400337    0.522882
O       -1.327829   -1.189159   -0.218936
C       -1.343070   -2.464817    0.435652
H       -2.249113   -3.003739    0.134234
H       -0.461652   -3.011285    0.101720
H       -1.332499   -2.343423    1.524697
Ni       0.243050   -0.045212   -0.187575
C        1.707933   -1.270072   -0.382327
C        2.414867    0.037657   -0.411392
H        1.695797   -1.837386   -1.314908
H        1.905128   -1.895632    0.492353
H        1.609546    0.917561   -0.336375
H        2.846350    0.277327   -1.389547
C        3.384524    0.346790    0.733804
H        2.924031    0.124684    1.702012
H        4.281641   -0.273587    0.632935
H        3.694142    1.397772    0.736067

29
Ni-B-t_041, G=-880.887231 a.u.
C       -1.423210    2.013437    0.191980
H       -1.818125    3.031513    0.297591
C       -2.307981    0.947443    0.258580
H       -3.371630    1.090121    0.415076
N       -0.104911    1.885923    0.006362
C        0.713625    3.081367   -0.056321
H        1.225819    3.172433   -1.026605
H        0.112662    3.992598    0.083593
H        1.492362    3.079694    0.721535
C       -2.236383   -1.560275   -1.345867
H       -1.744016   -2.533257   -1.448265
H       -3.310114   -1.718610   -1.191441
H       -2.093608   -0.992880   -2.269451
C       -1.863260   -1.720896    1.500524
H       -2.943007   -1.874056    1.612374
H       -1.378291   -2.693269    1.363247
H       -1.477209   -1.259009    2.413205
P       -1.507593   -0.609178    0.064591
Ni       0.536100    0.065551   -0.172149
C        1.442004   -1.594698   -0.367350
C        2.639824   -0.680325   -0.444657
H        1.217726   -2.147388   -1.283066
H        1.425112   -2.251030    0.507492
H        2.288305    0.425836   -0.399448
H        3.119633   -0.703906   -1.429867
C        3.669339   -0.812329    0.683800
H        3.180299   -0.760438    1.662737
H        4.180927   -1.778595    0.613956
H        4.426874   -0.021316    0.639989

25
Ni-B-t_042, G=-897.821500 a.u.
C       -2.593285    0.034400   -0.086616
H       -3.647468   -0.178326   -0.206487
C       -2.070168    1.295447    0.079100
H       -2.770271    2.125481    0.228376
N       -0.761313    1.577558    0.049402
C       -0.334305    2.934412    0.334052
H        0.173842    3.015600    1.308236
H        0.369161    3.295397   -0.429797
H       -1.185631    3.631219    0.351903
S       -1.426118   -1.242358   -0.408924
C       -1.318718   -2.184067    1.181239
H       -2.264530   -2.710653    1.331513
H       -0.504683   -2.909021    1.093225
H       -1.135583   -1.500362    2.011718
Ni       0.367800    0.051971   -0.278341
C        1.738922   -1.236924   -0.596130
C        2.574130   -0.011877   -0.402117
H        1.727653   -1.660452   -1.601633
H        1.840856   -2.003953    0.176361
H        1.865441    0.914776   -0.235898
H        3.087409    0.303747   -1.317248
C        3.510487    0.008568    0.811296
H        2.975687   -0.286173    1.720490
H        4.332169   -0.699317    0.657922
H        3.942232    1.001920    0.976888

25
Ni-B-t_043, G=-959.592200 a.u.
C        2.444074   -0.974197   -0.286286
H        3.335453   -1.567046   -0.446151
C        2.386235    0.347167   -0.194284
H        3.304792    0.927420   -0.283461
N        1.160224    1.089740    0.022160
C        0.966382    2.033076   -1.126576
H        0.061396    2.619559   -0.953837
H        1.820599    2.715857   -1.218149
H        0.860374    1.462158   -2.051172
C        1.295448    1.869313    1.295732
H        0.388976    2.459337    1.447548
H        1.425585    1.179146    2.131651
H        2.157112    2.547108    1.247392
Cl       0.971073   -1.941655   -0.145365
Ni      -0.425219   -0.204705    0.154131
C       -2.061330   -1.173333    0.323552
C       -2.565910    0.209805    0.430457
H       -2.056165   -1.784827    1.226765
H       -2.302915   -1.726416   -0.585752
H       -1.610267    0.945205    0.401344
H       -2.930397    0.459236    1.432311
C       -3.472201    0.736933   -0.685844
H       -3.069252    0.496903   -1.674653
H       -4.455773    0.265514   -0.596569
H       -3.609376    1.819965   -0.617352

25
Ni-B-t_044, G=-599.222287 a.u.
C        2.103772   -1.499960   -0.346401
H        2.739902   -2.353121   -0.534370
C        2.400693   -0.216159   -0.235893
H        3.431019    0.120002   -0.338168
N        1.371165    0.771649    0.023030
C        1.349175    1.763073   -1.098393
H        0.579750    2.510510   -0.892874
H        2.319870    2.266526   -1.191766
H        1.118050    1.249929   -2.033961
C        1.675830    1.471817    1.310938
H        0.904395    2.222797    1.495020
H        1.680496    0.747013    2.127409
H        2.653172    1.968576    1.261725
F        0.770936   -1.877031   -0.206950
Ni      -0.377227   -0.288928    0.136442
C       -2.075664   -1.132491    0.277062
C       -2.470570    0.272392    0.446807
H       -2.094136   -1.784473    1.151670
H       -2.343345   -1.627979   -0.658113
H       -1.438714    0.931469    0.434621
H       -2.792990    0.519024    1.463518
C       -3.327300    0.932018   -0.635993
H       -2.961751    0.688612   -1.638254
H       -4.352460    0.558782   -0.548008
H       -3.353089    2.019907   -0.526251

25
Ni-B-t_045, G=-574.849380 a.u.
C        1.917760   -1.553407   -0.345213
H        2.599246   -2.386484   -0.547040
C        2.389622   -0.291181   -0.251955
H        3.431463   -0.001528   -0.361925
O        0.648854   -1.879559   -0.207162
N        1.406718    0.753356    0.019705
C        1.371843    1.744095   -1.082061
H        1.126633    1.230699   -2.013856
H        0.614684    2.509230   -0.877082
H        2.348755    2.238365   -1.196214
C        1.703625    1.436721    1.301033
H        1.699827    0.699275    2.106048
H        2.691835    1.920431    1.267676
H        0.946253    2.202131    1.504426
Ni      -0.326734   -0.350681    0.121728
C       -2.053267   -1.098472    0.268169
C       -2.400252    0.341995    0.461309
H       -2.153808   -1.753499    1.134153
H       -2.396557   -1.561830   -0.658525
H       -1.401767    0.971883    0.443301
H       -2.750969    0.569058    1.474594
C       -3.281353    0.999140   -0.606282
H       -2.904091    0.777568   -1.610215
H       -4.300936    0.605541   -0.535458
H       -3.327748    2.087883   -0.488904

29
Ni-B-t_046, G=-614.498189 a.u.
C       -2.224240    0.906684   -0.326483
H       -3.046523    1.589315   -0.509726
C       -2.332971   -0.412861   -0.213449
H       -3.291410   -0.917533   -0.308569
O       -0.966701    1.483942   -0.249349
N       -1.149007   -1.218525    0.026823
C       -0.964204   -2.180750   -1.101934
H       -0.836473   -1.626850   -2.034101
H       -0.075295   -2.787619   -0.913448
H       -1.834367   -2.843588   -1.193496
C       -0.922610    2.917416   -0.013020
H       -1.575522    3.411734   -0.736400
H       -1.239623    3.132082    1.010638
H        0.109031    3.221904   -0.170624
C       -1.309783   -1.970310    1.308425
H       -0.421593   -2.583556    1.478716
H       -1.427448   -1.263466    2.132236
H       -2.190563   -2.624102    1.266699
Ni       0.379676    0.136253    0.127237
C        1.977924    1.155103    0.280740
C        2.519358   -0.209535    0.448392
H        1.965308    1.800546    1.160618
H        2.229474    1.675844   -0.645598
H        1.583104   -0.972641    0.430496
H        2.873736   -0.413732    1.463903
C        3.458044   -0.756153   -0.630854
H        3.066388   -0.563107   -1.634456
H        4.428196   -0.257336   -0.542977
H        3.620189   -1.832411   -0.520405

33
Ni-B-t_047, G=-920.553391 a.u.
C        1.556045    1.777952    0.271335
H        1.970244    2.775950    0.421723
C        2.318923    0.685743    0.241742
H        3.395535    0.780132    0.371232
N        0.099091    1.761363    0.109618
P        1.506194   -0.919518   -0.016092
C       -0.496789    2.360204    1.348414
H       -0.075756    3.357549    1.529872
H       -1.575764    2.445289    1.219832
H       -0.278326    1.716741    2.202449
C       -0.232951    2.633707   -1.063712
H       -1.316164    2.715898   -1.151658
H        0.194569    3.635336   -0.926401
H        0.176296    2.188939   -1.972452
C        2.044487   -1.970095    1.401519
H        1.640894   -2.979950    1.275867
H        3.136275   -2.031868    1.455522
H        1.661256   -1.559323    2.339732
C        2.362237   -1.670551   -1.467263
H        3.440946   -1.744917   -1.295292
H        1.963552   -2.675228   -1.641015
H        2.181792   -1.068162   -2.361933
Ni      -0.607798   -0.086183   -0.174973
C       -2.495511    0.248102   -0.375398
C       -2.456444   -1.222541   -0.485646
H       -2.722868    0.808329   -1.282676
H       -2.959682    0.659330    0.522275
H       -1.301409   -1.578276   -0.435448
H       -2.688939   -1.586073   -1.491892
C       -3.129754   -2.047472    0.615829
H       -2.857341   -1.679421    1.610183
H       -4.216184   -1.968617    0.510499
H       -2.858594   -3.105587    0.551957

25
Ni-B-t_048, G=-897.837732 a.u.
C        2.357149   -1.066775   -0.289062
H        3.269985   -1.636580   -0.455746
C        2.425012    0.268497   -0.207389
H        3.353742    0.831786   -0.298670
N        1.219578    1.060407    0.016441
C        1.025592    1.997090   -1.119697
H        0.128775    2.602426   -0.953196
H        1.889794    2.670144   -1.227057
H        0.907810    1.419716   -2.038745
C        1.358984    1.825313    1.282064
H        0.463168    2.431638    1.450634
H        1.481852    1.122912    2.108724
H        2.233644    2.492301    1.244427
S        0.866292   -1.983170   -0.142612
Ni      -0.377152   -0.225063    0.148815
C       -2.034186   -1.117966    0.317902
C       -2.544949    0.290921    0.442347
H       -2.104891   -1.736653    1.213581
H       -2.342819   -1.653675   -0.582027
H       -1.638606    1.022762    0.416889
H       -2.952864    0.504534    1.437169
C       -3.480754    0.778906   -0.669115
H       -3.050044    0.575732   -1.655493
H       -4.439053    0.252075   -0.606853
H       -3.679057    1.854578   -0.596045

29
Ni-B-t_049, G=-937.491804 a.u.
C        2.469602   -0.130194   -0.408021
H        3.499558   -0.421575   -0.592340
C        2.124105    1.125200   -0.129284
H        2.873029    1.915481   -0.065943
N        0.747601    1.532396    0.096512
C        0.339543    2.479935   -0.989455
H       -0.686416    2.807768   -0.806431
H        0.996136    3.359385   -1.008359
H        0.392247    1.970947   -1.953761
C        0.667372    2.225673    1.419647
H       -0.357399    2.567467    1.581630
H        0.947184    1.529223    2.212755
H        1.339178    3.093591    1.447562
S        1.208945   -1.375987   -0.629189
C        1.651222   -2.598354    0.672384
H        1.656110   -2.136134    1.659826
H        0.898545   -3.387946    0.623765
H        2.631029   -3.018274    0.433943
Ni      -0.457928   -0.126811    0.070634
C       -1.816844   -1.452647    0.145748
C       -2.629976   -0.250641    0.480812
H       -1.651044   -2.173724    0.948111
H       -2.016474   -1.922885   -0.818704
H       -1.901352    0.681950    0.548198
H       -2.997173   -0.264249    1.512313
C       -3.707993    0.172843   -0.522775
H       -3.311313    0.205965   -1.542588
H       -4.525893   -0.553830   -0.501680
H       -4.122488    1.155683   -0.278946

21
Ni-B-t_050, G=-821.356062 a.u.
C       -1.646609   -1.897186    0.260980
H       -2.104132   -2.881195    0.417911
C       -2.484719   -0.711425    0.216670
H       -3.560206   -0.807949    0.334034
O       -0.404299   -1.859724    0.128040
P       -1.616820    0.710296   -0.019530
C       -2.725394    2.164886   -0.071186
H       -3.771657    1.880652    0.063244
H       -2.428593    2.868585    0.715318
H       -2.600775    2.673892   -1.034225
Ni       0.502780   -0.182890   -0.153421
C        2.260775   -0.896762   -0.288351
C        2.562428    0.538540   -0.414414
H        2.309349   -1.526889   -1.176809
H        2.519258   -1.404739    0.641720
H        1.507264    1.132303   -0.418829
H        2.902262    0.819803   -1.416600
C        3.356131    1.212590    0.709003
H        2.969615    0.932723    1.693809
H        4.400264    0.891027    0.648392
H        3.330529    2.302212    0.620244

17
Ni-B-t_051, G=-838.296335 a.u.
C        2.262493    1.157670    0.286478
H        2.998802    1.948244    0.469057
C        2.695228   -0.253684    0.180441
H        3.751845   -0.495993    0.283946
O        1.068323    1.459764    0.170938
S        1.574512   -1.415520   -0.089397
Ni      -0.232505    0.091367   -0.152497
C       -1.799125    1.165824   -0.244480
C       -2.401535   -0.166332   -0.416363
H       -1.715216    1.822508   -1.111356
H       -1.942980    1.684437    0.704778
H       -1.493944   -0.968022   -0.450026
H       -2.790108   -0.335386   -1.426073
C       -3.317664   -0.699046    0.689585
H       -2.881460   -0.542702    1.680852
H       -4.270298   -0.162406    0.646520
H       -3.521665   -1.765330    0.561109

17
Ni-B-t_052, G=-900.543063 a.u.
C        2.723128   -0.118282    0.208226
H        3.744258   -0.449816    0.305174
C        2.221787    1.130950    0.281170
H        2.933878    1.943017    0.465320
O        0.970002    1.501049    0.157409
Cl       1.550423   -1.434965   -0.093199
Ni      -0.232752    0.146410   -0.149196
C       -1.812400    1.148850   -0.237478
C       -2.389485   -0.217708   -0.419323
H       -1.814937    1.815926   -1.099542
H       -2.028637    1.656215    0.703725
H       -1.505557   -0.993615   -0.449462
H       -2.809696   -0.371972   -1.419291
C       -3.317825   -0.734320    0.684718
H       -2.864877   -0.592099    1.671234
H       -4.261524   -0.179436    0.660961
H       -3.544283   -1.798621    0.560622

17
Ni-B-t_053, G=-540.169267 a.u.
C        2.625325   -0.703443    0.121898
H        3.486397   -1.349446    0.149874
C        2.459910    0.615069    0.293861
H        3.333032    1.234940    0.513429
O        1.297873    1.243374    0.217941
F        1.425366   -1.417157   -0.159753
Ni      -0.041690    0.051211   -0.149124
C       -1.543584    1.154934   -0.187580
C       -2.223076   -0.160260   -0.435117
H       -1.511964    1.862981   -1.016373
H       -1.738132    1.632042    0.774518
H       -1.403928   -0.991746   -0.505283
H       -2.657342   -0.229634   -1.438648
C       -3.190910   -0.652845    0.645591
H       -2.726861   -0.599842    1.635891
H       -4.084463   -0.019890    0.655533
H       -3.506688   -1.686628    0.468872

21
Ni-B-t_054, G=-555.427870 a.u.
C       -2.206624   -1.187132    0.266076
H       -2.986369   -1.930108    0.453331
C       -2.541870    0.072916   -0.066170
H       -3.527348    0.485933   -0.238475
O       -0.958348   -1.614897    0.371547
O       -1.445807    0.923503   -0.384560
C       -1.528654    2.218650    0.221457
H       -2.444228    2.721002   -0.112628
H       -1.533855    2.139782    1.314858
H       -0.661070    2.790820   -0.116091
Ni       0.185400   -0.275987   -0.143380
C        1.828884   -1.172970   -0.070705
C        2.328859    0.182097   -0.471615
H        1.900787   -1.966778   -0.815021
H        2.086932   -1.508846    0.935260
H        1.404946    0.890003   -0.613579
H        2.745017    0.200097   -1.485173
C        3.230266    0.913924    0.528261
H        2.787969    0.903313    1.530038
H        4.202006    0.411949    0.583755
H        3.402092    1.956719    0.238654

25
Ni-B-t_055, G=-861.486673 a.u.
C       -1.380805    2.060533   -0.361929
H       -1.759084    3.072146   -0.560159
C       -2.257662    1.009735   -0.308092
H       -3.323492    1.154839   -0.457361
O       -0.086318    2.009280   -0.199042
C       -1.959625   -1.743529   -1.317535
H       -1.569117   -1.383517   -2.273698
H       -1.538202   -2.735096   -1.118028
H       -3.049249   -1.832945   -1.394065
C       -2.292080   -1.316394    1.502943
H       -2.117256   -0.679187    2.374586
H       -3.372908   -1.417601    1.352325
H       -1.870106   -2.307534    1.703427
P       -1.480050   -0.553485    0.021003
Ni       0.637820    0.323934    0.140840
C        2.466520    0.860422    0.274290
C        2.598264   -0.600853    0.469067
H        2.626539    1.507842    1.135782
H        2.831075    1.277500   -0.664985
H        1.500955   -1.092298    0.465628
H        2.908668   -0.879468    1.482219
C        3.347553   -1.395870   -0.604992
H        3.005287   -1.112364   -1.605713
H        4.419846   -1.182538   -0.541152
H        3.206405   -2.476160   -0.487546

21
Ni-B-t_056, G=-878.429410 a.u.
C       -2.572733   -0.371200   -0.033689
H       -3.647094   -0.267126   -0.122314
C       -1.959297   -1.509702    0.395147
H       -2.581499   -2.353930    0.717006
O       -0.673595   -1.727426    0.463986
S       -1.535198    0.929081   -0.628870
C       -1.538542    2.161122    0.746973
H       -1.237966    1.686315    1.682783
H       -0.837722    2.959329    0.484179
H       -2.542264    2.581255    0.846202
Ni       0.377239   -0.346104   -0.173129
C        2.072040   -1.140483    0.078926
C        2.496546    0.178929   -0.466052
H        2.201311   -2.015445   -0.558034
H        2.285031   -1.334457    1.131154
H        1.526707    0.806581   -0.731928
H        2.947084    0.107479   -1.462155
C        3.295936    1.098545    0.462973
H        2.817558    1.169446    1.445482
H        4.302659    0.692239    0.606333
H        3.391726    2.110093    0.053257

21
Ni-B-t_057, G=-940.172388 a.u.
C       -2.591788   -0.674242    0.257072
H       -3.526486   -1.194008    0.410694
C       -2.431405    0.643029    0.192001
H       -3.265569    1.330436    0.287625
O       -1.190521    1.206228    0.012534
C       -1.173398    2.654017   -0.164827
H       -1.652472    3.126978    0.695401
H       -0.125150    2.941766   -0.214441
H       -1.685055    2.911780   -1.094863
Cl      -1.185885   -1.731120    0.093101
Ni       0.361704   -0.107832   -0.157393
C        1.925888   -1.163850   -0.324570
C        2.528035    0.186251   -0.391953
H        1.889414   -1.753651   -1.241603
H        2.108749   -1.751764    0.576698
H        1.628380    0.976836   -0.373540
H        2.932941    0.423594   -1.381256
C        3.442934    0.623517    0.755626
H        2.996908    0.401563    1.729899
H        4.389392    0.079157    0.681535
H        3.663856    1.693483    0.707759

21
Ni-B-t_058, G=-579.798870 a.u.
C       -2.335400   -1.236468    0.275368
H       -3.033717   -2.041412    0.442174
C       -2.538004    0.062891    0.110457
H       -3.521081    0.518733    0.134423
O       -1.455673    0.878063   -0.136927
C       -1.687899    2.310951   -0.020948
H       -1.884929    2.567537    1.022660
H       -0.777173    2.793499   -0.370967
H       -2.528373    2.589283   -0.661057
F       -1.008953   -1.675423    0.212704
Ni       0.271920   -0.205789   -0.154012
C        1.907434   -1.145436   -0.222105
C        2.402970    0.228694   -0.421459
H        1.902920   -1.823130   -1.077436
H        2.115006   -1.629639    0.734162
H        1.426755    0.945628   -0.466812
H        2.775635    0.413266   -1.434289
C        3.272301    0.856976    0.670215
H        2.855232    0.678749    1.665948
H        4.267602    0.403433    0.630604
H        3.385903    1.934792    0.524824

29
Ni-B-t_059, G=-901.132923 a.u.
C       -1.539439    1.898386   -0.321025
H       -1.905501    2.907106   -0.488958
C       -2.305524    0.807561   -0.264027
H       -3.378545    0.912429   -0.400668
O       -0.158640    1.825237   -0.186066
C       -2.021318   -1.877185   -1.364287
H       -1.641367   -1.480897   -2.309952
H       -1.609464   -2.880649   -1.216536
H       -3.112510   -1.948200   -1.416939
C        0.518108    3.109588   -0.067021
H        0.185549    3.762242   -0.877635
H        0.293055    3.550414    0.907294
H        1.581477    2.910249   -0.161914
C       -2.330534   -1.510486    1.505323
H       -1.924813   -2.508345    1.700467
H       -2.145334   -0.882592    2.381195
H       -3.410220   -1.593799    1.344559
P       -1.496521   -0.789403    0.028179
Ni       0.632712    0.043605    0.152705
C        2.511373    0.455183    0.308576
C        2.525837   -1.002788    0.451381
H        2.703054    1.057011    1.197640
H        2.907174    0.872850   -0.618890
H        1.358128   -1.390827    0.433600
H        2.772685   -1.342423    1.462317
C        3.182556   -1.842978   -0.646686
H        2.891693   -1.493637   -1.642178
H        4.269954   -1.755282   -0.558501
H        2.919639   -2.901116   -0.558206

21
Ni-B-t_060, G=-878.419711 a.u.
C       -2.546471   -0.677767    0.145929
H       -3.523868   -1.144387    0.239740
C       -2.477635    0.635416   -0.085656
H       -3.310949    1.319657   -0.205603
O       -1.212804    1.220446   -0.294591
C       -1.090000    2.549601    0.229464
H       -1.167050    2.545044    1.322297
H       -0.113761    2.926711   -0.079865
H       -1.875233    3.186030   -0.194749
S       -1.134316   -1.722738    0.276851
Ni       0.286919   -0.146390   -0.180138
C        1.855422   -1.176949   -0.207274
C        2.498616    0.162206   -0.462321
H        1.883778   -1.889462   -1.032768
H        2.095629   -1.641344    0.751255
H        1.666918    0.965687   -0.549088
H        2.950524    0.224646   -1.458893
C        3.448669    0.676172    0.624848
H        2.973834    0.626340    1.610610
H        4.350716    0.055618    0.654928
H        3.755605    1.712546    0.443179

25
Ni-B-t_061, G=-918.073677 a.u.
C       -2.547065   -0.098704   -0.017022
H       -3.581435   -0.422377    0.008791
C       -2.208322    1.177084    0.174130
H       -2.926172    1.966817    0.374386
O       -0.889983    1.572076    0.141220
C       -0.650134    3.006803    0.177935
H       -1.153937    3.435726    1.047484
H        0.426769    3.133914    0.272408
H       -1.009023    3.462160   -0.748212
S       -1.302926   -1.299373   -0.453568
C       -1.314404   -2.415134    1.012374
H       -2.286666   -2.910569    1.057212
H       -0.535692   -3.161841    0.842591
H       -1.120267   -1.858378    1.929334
Ni       0.428300    0.061521   -0.244446
C        1.835910   -1.152442   -0.560627
C        2.640211    0.089908   -0.368084
H        1.792743   -1.568614   -1.567908
H        1.925088   -1.914331    0.216805
H        1.893541    0.988600   -0.211675
H        3.129822    0.416843   -1.291217
C        3.572899    0.140458    0.847071
H        3.051547   -0.157337    1.762461
H        4.407087   -0.550182    0.690523
H        3.986293    1.142495    0.994178

21
Ni-B-t_062, G=-1144.330081 a.u.
C       -2.113950   -1.574934    0.229238
H       -2.830939   -2.385767    0.361899
C       -2.608108   -0.234818    0.179835
H       -3.677863   -0.062968    0.271706
S       -0.512653   -2.034379    0.101494
P       -1.460701    0.993126   -0.017363
C       -2.274254    2.631312   -0.065648
H       -3.357484    2.547829    0.050684
H       -1.865500    3.260140    0.734095
H       -2.043460    3.118915   -1.020316
Ni       0.535293   -0.063445   -0.162084
C        2.261211   -0.864927   -0.327272
C        2.645136    0.565012   -0.408035
H        2.307536   -1.463127   -1.238245
H        2.531767   -1.413045    0.576653
H        1.654781    1.225946   -0.417526
H        3.034620    0.836598   -1.394982
C        3.473247    1.135812    0.748662
H        3.038373    0.872491    1.718047
H        4.485557    0.722785    0.706339
H        3.547676    2.225099    0.685871

25
Ni-B-t_063, G=-1246.229350 a.u.
C       -2.035224    1.776423   -0.301159
H       -2.626065    2.672388   -0.453020
C       -2.467894    0.522841   -0.234489
H       -3.539498    0.357747   -0.343480
P       -1.333888   -0.887858    0.029195
C       -1.697810   -2.026160   -1.374103
H       -1.113153   -2.943339   -1.250144
H       -2.760286   -2.287354   -1.406500
H       -1.411957   -1.558101   -2.320161
C       -2.022880   -1.749740    1.505589
H       -1.444898   -2.661332    1.688275
H       -1.942414   -1.106378    2.386173
H       -3.071708   -2.022260    1.351371
Cl      -0.304755    2.188582   -0.138482
Ni       0.687453    0.168876    0.166143
C        2.495071    0.839544    0.329353
C        2.715868   -0.604568    0.434806
H        2.582288    1.444810    1.231774
H        2.809452    1.339780   -0.587486
H        1.618193   -1.154219    0.418282
H        3.019591   -0.926223    1.436263
C        3.476431   -1.311780   -0.689972
H        3.126760   -0.985621   -1.674271
H        4.540006   -1.067178   -0.607897
H        3.372788   -2.398630   -0.625073

25
Ni-B-t_064, G=-1184.473783 a.u.
C       -1.902922    1.822975   -0.307571
H       -2.524899    2.704399   -0.471377
C       -2.476724    0.599071   -0.254898
H       -3.551602    0.473182   -0.372975
P       -1.383984   -0.801147    0.020002
C       -1.733991   -1.997267   -1.351622
H       -1.162182   -2.919544   -1.202342
H       -2.799926   -2.246414   -1.400220
H       -1.431455   -1.550739   -2.303231
C       -2.066236   -1.699122    1.490629
H       -1.497042   -2.617962    1.668471
H       -1.978429   -1.059466    2.373570
H       -3.120618   -1.959083    1.344657
S       -0.194078    2.189113   -0.135732
Ni       0.653006    0.182817    0.165278
C        2.456266    0.801093    0.323780
C        2.675367   -0.668158    0.444699
H        2.613430    1.402064    1.219086
H        2.826429    1.276191   -0.585392
H        1.628350   -1.223340    0.434383
H        3.032559   -0.965152    1.437166
C        3.468522   -1.344344   -0.678852
H        3.081909   -1.046241   -1.659107
H        4.520387   -1.043709   -0.625511
H        3.422230   -2.437152   -0.610294

29
Ni-B-t_065, G=-1224.127368 a.u.
C       -2.013342    1.535140   -0.426260
H       -2.650782    2.399869   -0.599744
C       -2.489616    0.305673   -0.207089
H       -3.567381    0.144722   -0.195876
P       -1.345249   -1.090161    0.080545
C       -1.738867   -2.305906   -1.249851
H       -1.145593   -3.212729   -1.094350
H       -2.800359   -2.573255   -1.240073
H       -1.482170   -1.887077   -2.226818
C       -1.981983   -1.891227    1.614662
H       -1.399259   -2.795579    1.817091
H       -1.873906   -1.212672    2.465474
H       -3.035672   -2.168414    1.506910
S       -0.255063    1.861612   -0.602773
C       -0.013497    3.187860    0.645763
H        1.032376    3.493399    0.579359
H       -0.652630    4.033318    0.380547
H       -0.243561    2.827886    1.649084
Ni       0.671023   -0.027257    0.088077
C        2.483260    0.619365    0.190382
C        2.680790   -0.815525    0.482502
H        2.612294    1.320572    1.015486
H        2.852650    0.988703   -0.766986
H        1.602508   -1.350924    0.538974
H        3.002236   -1.000020    1.512765
C        3.449855   -1.652740   -0.544613
H        3.086669   -1.466837   -1.560322
H        4.509986   -1.383718   -0.508378
H        3.364094   -2.723275   -0.336068

17
Ni-B-t_066, G=-1223.519679 a.u.
C       -2.541676    0.840524    0.141884
H       -3.450078    1.437592    0.218285
C       -2.702389   -0.482813    0.246622
H       -3.608505   -1.051902    0.397673
S       -1.060791    1.729716   -0.101869
Cl      -1.258226   -1.537654    0.131072
Ni       0.364489   -0.026831   -0.167860
C        1.884875   -1.206322   -0.276062
C        2.523228    0.120427   -0.396684
H        1.854725   -1.834463   -1.166638
H        2.056862   -1.757618    0.649633
H        1.665213    0.967301   -0.415427
H        2.951885    0.307331   -1.386888
C        3.443672    0.576921    0.739085
H        2.977563    0.399801    1.713364
H        4.381494    0.012683    0.699924
H        3.681388    1.642798    0.662777

21
Ni-B-t_067, G=-1201.410870 a.u.
C        2.627246    0.068028   -0.043619
C        2.365767   -1.234556    0.188781
S        1.288912    1.166036   -0.462034
S        0.798452   -2.000175    0.205582
C        1.220354    2.254417    1.020855
H        2.152123    2.822437    1.080177
H        0.381648    2.941958    0.889366
H        1.084365    1.654870    1.921951
H        3.627420    0.488661   -0.085935
H        3.210726   -1.895515    0.383018
Ni      -0.448646   -0.165799   -0.255629
C       -1.858004    1.098027   -0.568600
C       -2.641272   -0.154387   -0.373711
H       -1.845523    1.519190   -1.574498
H       -1.964608    1.856216    0.210769
H       -1.897867   -1.065747   -0.223037
H       -3.147328   -0.486288   -1.286639
C       -3.557705   -0.222721    0.852754
H       -3.022546    0.087611    1.756183
H       -4.412376    0.448208    0.714953
H       -3.940093   -1.235837    1.015759

21
Ni-B-t_068, G=-1263.160803 a.u.
C       -2.611428    0.156878   -0.053599
H       -3.613459    0.578678   -0.072599
C       -2.455510   -1.125146    0.259326
H       -3.250344   -1.820388    0.502266
S       -1.288936    1.224522   -0.580797
C       -1.359230    2.554782    0.690730
H       -0.581725    3.273767    0.422825
H       -2.333989    3.043434    0.634350
H       -1.180965    2.151974    1.688119
Cl      -0.862511   -1.897525    0.315116
Ni       0.514635   -0.182186   -0.213893
C        2.166508   -1.147389   -0.105220
C        2.664929    0.200405   -0.421794
H        2.200267   -1.907241   -0.886731
H        2.334943   -1.527886    0.903423
H        1.702846    0.917811   -0.583499
H        3.083007    0.278077   -1.430746
C        3.491807    0.934825    0.637685
H        3.030934    0.860214    1.627430
H        4.485811    0.480059    0.689369
H        3.616093    1.992140    0.387828

23
Ni-B-t_069, G=-1078.515558 a.u.
C       -1.572289   -0.720151    0.029524
C       -1.742186    0.656013    0.002400
C       -3.024145    1.192111    0.076492
C       -4.109326    0.317436    0.176625
C       -3.915111   -1.066046    0.202047
C       -2.627319   -1.605244    0.127597
H       -3.167851    2.267086    0.056000
H       -5.112527    0.726336    0.234815
H       -4.765652   -1.734870    0.279892
H       -2.442992   -2.674047    0.144703
F       -0.274266   -1.234639   -0.046575
Cl      -0.321876    1.704932   -0.126337
Ni       1.296143   -0.035042   -0.194278
C        2.699291   -1.299236   -0.263786
C        3.482695   -0.052078   -0.293910
H        2.610560   -1.881207   -1.182558
H        2.716206   -1.894832    0.651002
H        2.687765    0.860241   -0.333997
H        3.967225    0.130594   -1.258834
C        4.367813    0.283405    0.909024
H        3.839935    0.117802    1.852928
H        5.248361   -0.366271    0.889495
H        4.710702    1.320984    0.877163

25
Ni-B-t_070, G=-1055.210600 a.u.
C        3.925681    1.007275    0.216055
C        4.477626   -0.295920    0.150111
C        3.803373   -1.491138    0.019322
C        2.609355    1.418582    0.168528
C        2.407282   -1.688979   -0.078942
C        1.398375    0.671171    0.039214
C        1.408284   -0.751239   -0.067474
H        4.650530    1.810746    0.320265
H        5.561036   -0.353747    0.210282
H        4.402911   -2.396186   -0.013616
H        2.450145    2.491604    0.240227
H        2.062201   -2.715202   -0.177315
F        0.152162   -1.313008   -0.185368
S       -0.073622    1.555666    0.017378
Ni      -1.540128   -0.035668   -0.196645
C       -3.137325    0.943361   -0.225639
C       -3.721910   -0.433011   -0.307487
H       -3.197214    1.569222   -1.117037
H       -3.299715    1.494490    0.702240
H       -2.845689   -1.202641   -0.392952
H       -4.220639   -0.612002   -1.265938
C       -4.555959   -0.900983    0.889775
H       -4.023233   -0.739050    1.832313
H       -5.491090   -0.333770    0.925622
H       -4.805871   -1.963063    0.811463

23
Ni-B-t_071, G=-1016.759317 a.u.
C       -1.582438   -0.691515    0.031423
C       -1.636032    0.699099   -0.011834
C       -2.937069    1.237826    0.066135
C       -4.057214    0.415769    0.176709
C       -3.930086   -0.977158    0.214433
C       -2.657800   -1.549999    0.139751
H       -3.048572    2.317514    0.037680
H       -5.043474    0.868171    0.234247
H       -4.805242   -1.613385    0.300549
H       -2.500577   -2.623432    0.164373
F       -0.300393   -1.284486   -0.043976
S       -0.182716    1.693354   -0.153061
Ni       1.230735   -0.063784   -0.195033
C        2.683984   -1.323162   -0.243962
C        3.397138   -0.037400   -0.288849
H        2.659996   -1.926448   -1.151940
H        2.751000   -1.903609    0.677689
H        2.572482    0.861819   -0.334959
H        3.887401    0.162571   -1.247289
C        4.260494    0.355058    0.912742
H        3.730220    0.165856    1.851169
H        5.179204   -0.241076    0.910965
H        4.538122    1.413572    0.883904

27
Ni-B-t_072, G=-1056.411006 a.u.
C        1.524445   -0.883674    0.146187
C        1.678185    0.435467   -0.265798
C        2.966013    0.850497   -0.630577
C        4.035787   -0.042010   -0.548563
C        3.831972   -1.356822   -0.119971
C        2.553479   -1.799217    0.233689
H        3.121044    1.866150   -0.981551
H        5.030144    0.288127   -0.830563
H        4.666129   -2.048730   -0.065468
H        2.361381   -2.814834    0.562236
F        0.237812   -1.320589    0.492433
S        0.259219    1.529346   -0.373656
C        0.428552    2.529254    1.167265
H        1.346425    3.116444    1.105439
H       -0.431513    3.202834    1.194332
H        0.438578    1.891309    2.052058
Ni      -1.302703   -0.110362    0.157129
C       -2.722435   -1.327562    0.519823
C       -3.489283   -0.146569    0.108581
H       -2.706542   -1.597922    1.576557
H       -2.673981   -2.174696   -0.166642
H       -2.681693    0.754002   -0.079346
H       -4.041263    0.324330    0.928638
C       -4.273472   -0.199026   -1.204527
H       -3.679355   -0.648044   -2.006070
H       -5.167955   -0.812149   -1.056317
H       -4.592975    0.797029   -1.522972

29
Ni-B-t_073, G=-1111.997110 a.u.
C       -4.488940    0.149288    0.169676
C       -3.992180   -1.122513    0.191637
C       -2.624776   -1.523345    0.126177
C       -3.741463    1.361060    0.075758
C       -1.492695   -0.769344    0.029284
C       -2.394175    1.577332   -0.011640
C       -1.259101    0.669641   -0.039891
H       -5.567894    0.261941    0.228966
H       -4.704295   -1.939252    0.266796
H       -2.466983   -2.598280    0.158998
H       -4.345051    2.265636    0.073199
H       -2.118156    2.622593   -0.071671
N       -0.017823    1.111872   -0.127630
C        0.226701    2.558891   -0.196208
H       -0.146003    3.076623    0.696531
H        1.299597    2.735482   -0.258008
H       -0.237143    3.007451   -1.083716
Cl       0.005000   -1.751312   -0.021923
Ni       1.496474   -0.124888   -0.174375
C        3.103147   -1.160525   -0.234975
C        3.665057    0.204653   -0.276576
H        3.157392   -1.757672   -1.146108
H        3.260219   -1.735764    0.679176
H        2.742541    0.973415   -0.311681
H        4.120599    0.454100   -1.240454
C        4.497365    0.679521    0.918085
H        4.003448    0.443717    1.865798
H        5.466206    0.170724    0.902960
H        4.680352    1.757409    0.879869

29
Ni-B-t_074, G=-751.634001 a.u.
C       -4.374130   -0.204661    0.183742
C       -3.763542   -1.427494    0.172141
C       -2.364317   -1.694695    0.089848
C       -3.753868    1.081685    0.116340
C       -1.342804   -0.810416    0.006586
C       -2.436702    1.442722    0.025780
C       -1.234748    0.635549   -0.031635
H       -5.458324   -0.197729    0.251806
H       -4.398218   -2.306646    0.231259
H       -2.062207   -2.738965    0.093240
H       -4.450033    1.916757    0.141504
H       -2.256838    2.510815   -0.009169
N       -0.017688    1.134867   -0.118771
C        0.170701    2.587123   -0.163926
H       -0.211803    3.072850    0.742834
H        1.236026    2.803331   -0.237125
H       -0.325284    3.032278   -1.035830
F       -0.087372   -1.422142   -0.059596
Ni       1.440677   -0.164619   -0.184758
C        2.924164   -1.356710   -0.256534
C        3.622939   -0.064561   -0.276610
H        2.898667   -1.941358   -1.177418
H        2.996166   -1.957144    0.652447
H        2.762633    0.802386   -0.298740
H        4.092694    0.167528   -1.237829
C        4.486687    0.323079    0.925740
H        3.975560    0.106693    1.868770
H        5.412720   -0.259820    0.897803
H        4.753170    1.383843    0.908610

37
Ni-B-t_075, G=-786.317369 a.u.
C        3.564673   -1.010969   -1.036365
C        2.268909   -1.394661   -0.560529
C        1.270123   -0.650288   -0.003337
C        4.217740    0.172895   -0.854809
C        1.252904    0.804577    0.201910
C        3.731326    1.317612   -0.150427
C        2.474716    1.582423    0.309984
H        4.105144   -1.796247   -1.558218
H        2.065946   -2.451245   -0.691138
H        5.229080    0.247678   -1.244973
H        4.465229    2.102353    0.018924
C       -0.080541    2.779608    0.586263
H        0.437905    3.368255   -0.180483
H       -1.139012    3.039305    0.560239
H        0.310007    3.071334    1.570492
H        2.350667    2.543137    0.798779
C       -0.273302   -2.602886   -0.212957
H       -0.277161   -2.482767   -1.297367
H        0.457649   -3.366168    0.078081
H       -1.257466   -2.931918    0.115703
C        0.074797   -1.503517    1.927194
H        0.266066   -0.553908    2.427623
H       -0.883503   -1.902114    2.264013
H        0.874363   -2.213850    2.168806
N        0.063430    1.341862    0.354835
N        0.014884   -1.294043    0.436454
Ni      -1.388173    0.064142    0.161549
C       -2.984393   -0.934393   -0.099683
C       -3.527756    0.446137   -0.200060
H       -3.286265   -1.515461    0.774612
H       -2.997246   -1.520451   -1.021282
H       -2.630301    1.205888   -0.021297
H       -4.166022    0.719210    0.646672
C       -4.118658    0.884584   -1.544252
H       -3.448518    0.631379   -2.372035
H       -5.069063    0.366436   -1.705588
H       -4.310086    1.961708   -1.571549

27
Ni-B-t_076, G=-688.352142 a.u.
C       -3.818227   -1.016293    0.200713
C       -2.627298   -1.670492    0.131309
C       -1.421600   -0.896484    0.025014
C       -1.508511    0.610683   -0.005809
C       -2.818342    1.229550    0.072757
C       -3.913948    0.436096    0.171348
H       -4.740259   -1.584745    0.281140
H       -2.545560   -2.751626    0.152140
H       -2.919599    2.307687    0.053160
H       -4.901267    0.883135    0.231210
O       -0.281656   -1.417473   -0.044927
N       -0.339599    1.175190   -0.103624
C       -0.155327    2.617840   -0.154378
H        0.501147    2.906765    0.674222
H        0.368673    2.861337   -1.085685
H       -1.080329    3.194035   -0.099686
Ni       1.132767   -0.161435   -0.180898
C        2.611338   -1.338259   -0.267883
C        3.323970   -0.045321   -0.302966
H        2.562747   -1.928039   -1.183892
H        2.684924   -1.937654    0.640934
H        2.486432    0.824403   -0.312682
H        3.788756    0.166685   -1.271249
C        4.219127    0.320370    0.884705
H        3.715486    0.127031    1.836959
H        5.124549   -0.293125    0.848777
H        4.520161    1.371614    0.855733

29
Ni-B-t_077, G=-727.268762 a.u.
C       -3.669188   -1.452225    0.169528
C       -2.300891   -1.715861    0.086117
C       -1.195953   -0.850969   -0.003704
C       -4.338493   -0.234650    0.187457
C       -1.229890    0.632174   -0.031228
C       -3.752623    1.037024    0.122905
C       -2.421080    1.411523    0.029235
H       -4.298499   -2.338942    0.228833
H       -2.005171   -2.762098    0.088345
H       -5.422597   -0.268537    0.258357
H       -4.452706    1.871109    0.150550
O       -0.022697   -1.392181   -0.069904
N       -0.011176    1.162056   -0.120190
H       -2.261590    2.484262   -0.003571
C        0.150246    2.605480   -0.160536
H       -0.356764    3.056763   -1.027330
H       -0.242277    3.093612    0.744871
H        1.213117    2.845711   -0.234382
Ni       1.376869   -0.187508   -0.182196
C        2.868066   -1.360163   -0.249726
C        3.565601   -0.045821   -0.282118
H        2.896022   -1.959724   -1.160289
H        2.990379   -1.954501    0.657678
H        2.746341    0.816014   -0.296146
H        4.060773    0.160408   -1.237636
C        4.455371    0.311921    0.912790
H        3.933442    0.118915    1.855773
H        5.360216   -0.304888    0.894433
H        4.759783    1.364585    0.898238

33
Ni-B-t_078, G=-766.902176 a.u.
C       -3.805268   -1.146246    0.323086
C       -2.428673   -1.485370    0.181672
C       -1.329337   -0.691021    0.002022
C       -4.392215    0.087537    0.275637
C       -1.229946    0.771118   -0.070804
C       -3.734245    1.331929    0.073643
C       -2.402701    1.615405   -0.072853
H       -4.462233   -1.997552    0.478951
H       -2.243580   -2.551048    0.234804
H       -5.471104    0.129178    0.394282
H       -4.391258    2.197738    0.034600
O       -0.073750   -1.276531   -0.122354
N       -0.008992    1.265765   -0.155628
H       -2.182699    2.666758   -0.212395
C        0.196356    2.713578   -0.231407
H        1.266137    2.920004   -0.254281
H       -0.246592    3.139253   -1.141214
H       -0.228343    3.230432    0.638478
C        0.059629   -2.722112   -0.169079
H       -0.543683   -3.117549   -0.989420
H        1.112651   -2.910810   -0.351043
H       -0.242000   -3.152593    0.788845
Ni       1.424140   -0.033792   -0.185531
C        2.991212   -1.122009   -0.211171
C        3.597957    0.224794   -0.206438
H        3.082013   -1.701292   -1.132275
H        3.117121   -1.717662    0.695789
H        2.697295    1.025194   -0.251261
H        4.088677    0.484149   -1.150128
C        4.405471    0.654582    1.021427
H        3.877649    0.410854    1.948677
H        5.361511    0.121729    1.022847
H        4.616009    1.728184    1.013416

37
Ni-B-t_079, G=-1072.960337 a.u.
C       -3.965796    0.777002   -0.595166
C       -2.619912    1.202704   -0.353423
C       -1.485465    0.499814   -0.051146
C       -4.480073   -0.476679   -0.441073
C       -1.312432   -0.950346    0.103489
C       -3.783139   -1.643897    0.005048
C       -2.454671   -1.844227    0.243150
H       -4.650807    1.561520   -0.905924
H       -2.494207    2.279967   -0.447278
H       -5.540435   -0.607505   -0.640339
H       -4.415622   -2.512928    0.172515
C        0.151004   -2.857992    0.307267
H       -0.379578   -3.427416   -0.465494
H        1.215876   -3.063619    0.199796
H       -0.161779   -3.229175    1.292504
H       -2.206105   -2.842038    0.585190
C        0.189586    2.675101   -1.190339
H        0.172643    2.176828   -2.163470
H       -0.632561    3.395585   -1.135844
H        1.134274    3.219768   -1.097488
C       -0.077262    2.398661    1.703255
H       -0.210872    1.722765    2.552267
H        0.832116    2.985212    1.867096
H       -0.934401    3.077255    1.643255
N       -0.074111   -1.413000    0.174425
P        0.111208    1.421974    0.153178
Ni       1.470520   -0.211213    0.161992
C        3.112216    0.741065    0.153218
C        3.672161   -0.654428    0.127023
H        3.304447    1.313916    1.062569
H        3.293933    1.332544   -0.747164
H        2.795407   -1.416750    0.198348
H        4.218558   -0.895742    1.044905
C        4.450013   -1.056748   -1.131539
H        3.874889   -0.839423   -2.037875
H        5.386387   -0.492373   -1.181614
H        4.696552   -2.123204   -1.128949

27
Ni-B-t_080, G=-1011.324586 a.u.
C        1.626160   -0.810146   -0.049852
C        1.518226    0.677839    0.014430
C        2.749516    1.449470   -0.038885
C        3.945668    0.816261   -0.144012
C        4.032682   -0.623377   -0.205567
C        2.914290   -1.408913   -0.159983
H        2.714675    2.529952    0.006281
H        4.862752    1.395557   -0.183038
H        5.012395   -1.084030   -0.289600
H        2.984831   -2.490560   -0.206135
N        0.304732    1.160436    0.115051
C        0.025955    2.589098    0.188221
H        0.903419    3.233834    0.135030
H       -0.655322    2.845818   -0.631426
H       -0.504817    2.785234    1.127523
S        0.230373   -1.748465    0.008339
Ni      -1.200152   -0.107559    0.177063
C       -2.772364   -1.165937    0.256351
C       -3.407399    0.181602    0.301622
H       -2.799029   -1.766101    1.167302
H       -2.923734   -1.754861   -0.650312
H       -2.550161    0.994026    0.338134
H       -3.888219    0.384908    1.264213
C       -4.276383    0.586032   -0.894486
H       -3.759447    0.402634   -1.841942
H       -5.195868   -0.007106   -0.890098
H       -4.554410    1.643153   -0.849507

29
Ni-B-t_081, G=-1050.243894 a.u.
C       -4.484046    0.123432    0.179646
C       -3.948690   -1.149235    0.194809
C       -2.600475   -1.543873    0.125341
C       -3.758493    1.326001    0.088164
C       -1.415816   -0.817462    0.023896
C       -2.399553    1.546233   -0.004287
C       -1.275650    0.651597   -0.038716
H       -5.565713    0.211052    0.243759
H       -4.658719   -1.970752    0.270410
H       -2.447569   -2.620694    0.156054
H       -4.362651    2.232040    0.090400
H       -2.135544    2.595640   -0.061459
N       -0.030423    1.111704   -0.131325
C        0.197750    2.552007   -0.199215
H       -0.172850    3.075035    0.694823
H        1.270179    2.740611   -0.270776
H       -0.279118    3.008263   -1.079332
S        0.054814   -1.751456   -0.034817
Ni       1.453303   -0.131042   -0.176799
C        3.059250   -1.146106   -0.232968
C        3.662279    0.227839   -0.276790
H        3.170744   -1.748469   -1.135947
H        3.261238   -1.719459    0.674330
H        2.802412    1.015245   -0.310514
H        4.164907    0.439248   -1.227657
C        4.523465    0.638139    0.922855
H        3.997201    0.440412    1.862768
H        5.453139    0.058853    0.929011
H        4.785675    1.702070    0.894441

33
Ni-B-t_082, G=-1089.891567 a.u.
C       -4.476237    0.302570   -0.240964
C       -3.968997   -0.929207   -0.536710
C       -2.610862   -1.363035   -0.420015
C       -3.756063    1.434339    0.255973
C       -1.472272   -0.663468   -0.127935
C       -2.413521    1.632988    0.400001
C       -1.280936    0.774559    0.081355
H       -5.548223    0.439001   -0.356063
H       -4.668546   -1.690954   -0.869810
H       -2.465395   -2.423693   -0.614194
H       -4.379251    2.275154    0.552179
H       -2.139383    2.599412    0.807956
N       -0.050261    1.245315    0.032925
C        0.182424    2.683020    0.216303
H       -0.013879    2.996431    1.250480
H        1.226442    2.904916   -0.003482
H       -0.439868    3.286100   -0.455595
S        0.054016   -1.649738   -0.120785
C        0.128751   -2.165886    1.648776
H        1.073626   -2.698820    1.775490
H        0.094347   -1.298797    2.309548
H       -0.704494   -2.842044    1.849755
Ni       1.447056    0.019791   -0.258565
C        3.051609   -0.954865   -0.576062
C        3.596205    0.431489   -0.598046
H        3.030318   -1.493590   -1.524127
H        3.364278   -1.583019    0.261203
H        2.694814    1.185468   -0.468723
H        3.941450    0.733190   -1.592362
C        4.583615    0.818862    0.508280
H        4.204449    0.536184    1.495808
H        5.531869    0.296893    0.347158
H        4.785169    1.894424    0.510955

27
Ni-B-t_083, G=-1073.534809 a.u.
C        1.729281   -0.736017   -0.056264
C        1.472609    0.655458    0.023087
C        2.655809    1.450808   -0.022803
C        3.919893    0.881113   -0.136049
C        4.102156   -0.503440   -0.210903
C        2.973363   -1.327223   -0.169255
H        2.564834    2.529534    0.032226
H        4.786171    1.537909   -0.166471
H        5.092627   -0.937696   -0.299034
H        3.061779   -2.408213   -0.223215
N        0.199901    1.123802    0.130797
C        0.041826    2.565674    0.209917
H        0.432372    3.084221   -0.681987
H       -1.019416    2.815861    0.292833
H        0.551013    3.000655    1.086522
Cl       0.266569   -1.784616    0.000887
Ni      -1.228977   -0.144534    0.175697
C       -2.850568   -1.166071    0.233170
C       -3.384808    0.217140    0.294550
H       -2.945724   -1.772936    1.134784
H       -3.051351   -1.723537   -0.683954
H       -2.466466    0.977408    0.330782
H       -3.848093    0.460422    1.256876
C       -4.220553    0.708951   -0.891383
H       -3.726204    0.475360   -1.839732
H       -5.196049    0.211106   -0.883950
H       -4.389143    1.790357   -0.850267

35
Ni-B-t_084, G=-747.849808 a.u.
C       -2.753835   -1.299815   -0.089093
C       -1.542900   -0.623635   -0.011517
C       -1.466516    0.795732   -0.039360
C       -2.701287    1.491700   -0.153284
C       -3.907839    0.802280   -0.230840
C       -3.956204   -0.594346   -0.200280
H       -2.770416   -2.387413   -0.063454
H       -2.704057    2.575458   -0.180378
H       -4.831472    1.370784   -0.317353
H       -4.901866   -1.123831   -0.261481
C       -0.161386    2.823847    0.017686
H        0.878867    3.139595    0.098721
H       -0.568748    3.246992   -0.916943
H       -0.717803    3.285992    0.851366
C       -0.192849   -2.120080    1.362059
H        0.796004   -2.580730    1.457484
H       -0.363607   -1.454771    2.210761
H       -0.952305   -2.913671    1.373472
N       -0.237224    1.379214    0.044472
N       -0.254272   -1.327123    0.108037
C       -0.010270   -2.203094   -1.065670
H        0.979600   -2.663425   -0.980614
H       -0.762377   -3.000572   -1.136586
H       -0.049855   -1.598262   -1.973839
Ni       1.148374    0.162155    0.167573
C        2.693677    1.243475    0.245290
C        3.353825   -0.102579    0.297692
H        2.766671    1.849821    1.150109
H        2.880781    1.823841   -0.661463
H        2.519347   -0.923857    0.294006
H        3.831877   -0.306150    1.262767
C        4.268944   -0.474619   -0.874129
H        3.770138   -0.285583   -1.830697
H        5.177292    0.136532   -0.841939
H        4.567776   -1.528914   -0.844863

29
Ni-B-t_085, G=-727.268762 a.u.
C       -3.669189   -1.452225    0.169527
C       -2.300891   -1.715861    0.086117
C       -1.195953   -0.850969   -0.003704
C       -4.338493   -0.234650    0.187458
C       -1.229890    0.632174   -0.031228
C       -3.752623    1.037024    0.122907
C       -2.421080    1.411523    0.029236
H       -4.298500   -2.338942    0.228832
H       -2.005172   -2.762098    0.088344
H       -5.422597   -0.268537    0.258357
H       -4.452705    1.871109    0.150553
O       -0.022697   -1.392181   -0.069904
N       -0.011176    1.162056   -0.120191
C        0.150246    2.605480   -0.160537
H       -0.242274    3.093612    0.744871
H        1.213117    2.845711   -0.234387
H       -0.356766    3.056763   -1.027330
H       -2.261590    2.484262   -0.003568
Ni       1.376869   -0.187508   -0.182196
C        2.868066   -1.360164   -0.249725
C        3.565601   -0.045821   -0.282118
H        2.896023   -1.959725   -1.160288
H        2.990379   -1.954501    0.657679
H        2.746341    0.816014   -0.296146
H        4.060774    0.160407   -1.237636
C        4.455371    0.311922    0.912791
H        3.933442    0.118916    1.855773
H        5.360216   -0.304888    0.894434
H        4.759783    1.364585    0.898238

31
Ni-B-t_086, G=-728.425798 a.u.
C       -2.770123   -1.302565    0.150989
C       -1.563729   -0.639042    0.039948
C       -1.437821    0.775326   -0.017926
C       -2.653835    1.497819    0.045107
C       -3.880385    0.838718    0.157228
C       -3.956311   -0.551091    0.211174
H       -2.814136   -2.385697    0.191568
H       -2.630025    2.581337    0.005505
H       -4.792056    1.430010    0.202784
H       -4.912066   -1.058090    0.298133
C       -0.050135    2.728694   -0.192065
H        1.005828    3.001735   -0.280339
H       -0.576363    3.163133   -1.060000
H       -0.446293    3.231714    0.707420
C       -0.282531   -2.719908    0.002209
H        0.763059   -3.009954   -0.067997
H       -0.713694   -3.081867    0.941764
H       -0.845783   -3.123654   -0.845956
N       -0.179335    1.288551   -0.126580
O       -0.310991   -1.291770   -0.029397
Ni       1.163261   -0.055835   -0.176769
C        2.730093   -1.159523   -0.238061
C        3.325525    0.199715   -0.296517
H        2.817666   -1.767051   -1.141314
H        2.924379   -1.725277    0.676746
H        2.441347    1.005576   -0.319195
H        3.791101    0.430470   -1.260865
C        4.191488    0.651020    0.883766
H        3.696040    0.431733    1.835016
H        5.145646    0.113525    0.864061
H        4.403888    1.725065    0.848324

35
Ni-B-t_087, G=-1034.480353 a.u.
C        2.994791    0.950561   -0.139810
C        1.696880    0.442079   -0.038088
C        1.437537   -0.967416   -0.031201
C        2.585300   -1.809332   -0.137483
C        3.864633   -1.277548   -0.237908
C        4.096265    0.104016   -0.240831
H        3.146854    2.029262   -0.140382
H        2.467536   -2.885879   -0.141839
H        4.707083   -1.961997   -0.316914
H        5.102676    0.503308   -0.320358
C        0.001723   -2.883965    0.081218
H       -1.048682   -3.147506    0.186126
H        0.370728   -3.348142   -0.849419
H        0.547554   -3.355280    0.916012
C        0.457622    2.575937    1.552034
H       -0.391302    3.261725    1.647173
H        0.520972    1.971039    2.461149
H        1.377889    3.162066    1.454341
N        0.156142   -1.438642    0.074356
C        0.240070    2.642305   -1.323996
H       -0.610964    3.328843   -1.257997
H        1.166289    3.226996   -1.339200
H        0.163735    2.080759   -2.259548
P        0.214833    1.456190    0.097497
Ni      -1.286246   -0.232478    0.177975
C       -2.809760   -1.391650    0.253482
C       -3.476943   -0.065366    0.279807
H       -2.849294   -1.982942    1.168694
H       -2.943409   -1.984256   -0.653096
H       -2.643043    0.786409    0.286890
H       -3.965650    0.153057    1.235892
C       -4.362746    0.303050   -0.915103
H       -3.846852    0.094487   -1.858270
H       -5.281135   -0.293301   -0.892985
H       -4.643818    1.362344   -0.905237

29
Ni-B-t_088, G=-1050.243894 a.u.
C       -3.758487    1.326010    0.088173
C       -4.484052    0.123441    0.179551
C       -3.948702   -1.149229    0.194695
C       -2.399542    1.546239   -0.004228
C       -2.600484   -1.543867    0.125293
C       -1.275645    0.651599   -0.038719
C       -1.415818   -0.817459    0.023902
H       -4.362638    2.232053    0.090455
H       -5.565722    0.211064    0.243611
H       -4.658737   -1.970746    0.270229
H       -2.135528    2.595649   -0.061296
H       -2.447581   -2.620689    0.156004
S        0.054812   -1.751456   -0.034690
N       -0.030413    1.111701   -0.131314
C        0.197761    2.552005   -0.199181
H       -0.172823    3.075017    0.694873
H        1.270190    2.740604   -0.270751
H       -0.279117    3.008280   -1.079283
Ni       1.453311   -0.131052   -0.176779
C        3.059241   -1.146124   -0.232987
C        3.662273    0.227821   -0.276875
H        3.170690   -1.748513   -1.135956
H        3.261269   -1.719451    0.674318
H        2.802407    1.015224   -0.310658
H        4.164911    0.439179   -1.227747
C        4.523444    0.638177    0.922762
H        3.997164    0.440501    1.862677
H        5.453113    0.058885    0.928961
H        4.785662    1.702104    0.894297

31
Ni-B-t_089, G=-1051.424509 a.u.
C       -1.707179   -0.589308   -0.165495
C       -1.480482    0.809381    0.012066
C       -2.658695    1.596316    0.175665
C       -3.923189    1.020717    0.145716
C       -4.108246   -0.354383   -0.049604
C       -2.978905   -1.155776   -0.214737
H       -2.568993    2.666846    0.321501
H       -4.791637    1.664153    0.271007
H       -5.103286   -0.786693   -0.081531
H       -3.082527   -2.225670   -0.383071
N       -0.207293    1.287240    0.008902
C       -0.039301    2.718084    0.190595
H       -0.444383    3.075336    1.152911
H        1.025194    2.969267    0.174424
H       -0.528009    3.308014   -0.603724
S       -0.243374   -1.598373   -0.378727
C       -0.082850   -2.390385    1.277600
H       -0.914969   -3.085245    1.412154
H        0.862462   -2.938194    1.293167
H       -0.095070   -1.630609    2.060341
Ni       1.212865    0.037292   -0.277085
C        2.832880   -0.946516   -0.524120
C        3.387522    0.437147   -0.396770
H        2.928364   -1.415775   -1.504740
H        3.090053   -1.631444    0.288723
H        2.497831    1.197149   -0.286939
H        3.835965    0.802882   -1.327160
C        4.281448    0.720479    0.815726
H        3.806995    0.371545    1.739089
H        5.235095    0.193261    0.704715
H        4.493711    1.789773    0.924971

31
Ni-B-t_090, G=-1113.205438 a.u.
C        1.700928   -0.849250   -0.062164
C        1.567781    0.538355   -0.004254
C        2.745204    1.295294   -0.062600
C        3.989347    0.676388   -0.173938
C        4.082882   -0.715383   -0.229086
C        2.927388   -1.494278   -0.172874
H        2.692997    2.378559   -0.020662
H        4.886587    1.285148   -0.217377
H        5.050064   -1.199726   -0.315642
H        2.977257   -2.577099   -0.214105
N        0.246615    1.172671    0.114401
C       -0.002724    2.065139   -1.062617
H       -0.997074    2.507612   -0.967896
H        0.735885    2.872672   -1.116620
H        0.046591    1.474914   -1.979972
C        0.170810    1.965553    1.383401
H       -0.823085    2.411814    1.464485
H        0.341585    1.302533    2.234033
H        0.917341    2.767440    1.398964
Cl       0.228846   -1.857505    0.008825
Ni      -1.258477   -0.216726    0.168618
C       -2.844380   -1.275240    0.249998
C       -3.435566    0.078870    0.290660
H       -2.871016   -1.868225    1.165011
H       -2.995159   -1.858956   -0.659685
H       -2.528873    0.867661    0.307681
H       -3.884668    0.323175    1.258884
C       -4.295230    0.525299   -0.895725
H       -3.810517    0.293651   -1.849262
H       -5.250895   -0.006878   -0.862900
H       -4.505004    1.598431   -0.861893

31
Ni-B-t_091, G=-752.840033 a.u.
C        1.530483   -0.943606   -0.035719
C        1.545010    0.444508   -0.014311
C        2.796991    1.064403   -0.102461
C        3.956038    0.293423   -0.206261
C        3.885733   -1.102518   -0.223446
C        2.648926   -1.746212   -0.136530
H        2.870306    2.147305   -0.090288
H        4.919829    0.787187   -0.274007
H        4.790808   -1.695373   -0.304301
H        2.552352   -2.826372   -0.146430
N        0.274216    1.166524    0.098442
C        0.061376    2.045345   -1.093382
H       -0.910273    2.536166   -1.001014
H        0.839117    2.814316   -1.164950
H        0.076601    1.437181   -2.000177
C        0.246169    1.986006    1.350106
H       -0.725541    2.479306    1.427825
H        0.392635    1.334399    2.214015
H        1.030872    2.751178    1.341525
F        0.276531   -1.564107    0.053311
Ni      -1.188893   -0.262826    0.180119
C       -2.671062   -1.449548    0.275191
C       -3.373211   -0.157484    0.294180
H       -2.629222   -2.027352    1.199625
H       -2.747675   -2.056396   -0.628921
H       -2.514301    0.710581    0.297703
H       -3.832116    0.079346    1.259511
C       -4.254882    0.216033   -0.899602
H       -3.756979   -0.006530   -1.848320
H       -5.177018   -0.371744   -0.853614
H       -4.528101    1.275125   -0.886984

33
Ni-B-t_092, G=-766.919348 a.u.
C        3.652908   -1.626822   -0.160351
C        2.304103   -1.848812   -0.071447
C        1.199802   -0.925999    0.006099
C        4.364414   -0.396686   -0.202051
C        1.327043    0.522928    0.005339
C        3.842852    0.872243   -0.160869
C        2.479886    1.265022   -0.067515
H        4.269830   -2.521015   -0.205697
H        1.968378   -2.882491   -0.054038
H        5.445711   -0.477856   -0.274744
H        4.553398    1.693204   -0.204139
O        0.039248   -1.445903    0.079981
N        0.031780    1.219475    0.096569
C       -0.214700    2.069750   -1.106356
H       -0.157611    1.453068   -2.005849
H       -1.216216    2.498730   -1.029818
H        0.510005    2.889927   -1.184093
H        2.339865    2.343373   -0.051863
C       -0.055266    2.039734    1.342066
H       -1.055810    2.473323    1.404571
H        0.111981    1.400370    2.211497
H        0.678788    2.855265    1.346639
Ni      -1.397771   -0.271037    0.177743
C       -2.830949   -1.497734    0.269023
C       -3.589666   -0.224578    0.280751
H       -2.792233   -2.076111    1.192336
H       -2.897174   -2.112413   -0.629855
H       -2.791369    0.671909    0.278495
H       -4.075113   -0.018965    1.240376
C       -4.496023    0.081915   -0.915152
H       -3.979854   -0.106854   -1.861845
H       -5.374708   -0.569095   -0.873889
H       -4.843166    1.119799   -0.907936

31
Ni-B-t_093, G=-728.459389 a.u.
C        3.822073   -1.145970   -0.218630
C        2.576642   -1.756982   -0.131964
C        1.399471   -0.980448   -0.027826
C        1.544697    0.426015   -0.016196
C        2.798051    1.032582   -0.103331
C        3.948179    0.249985   -0.205435
H        4.712678   -1.765264   -0.298006
H        2.474456   -2.838133   -0.141773
H        2.883261    2.117229   -0.092043
H        4.925080    0.719078   -0.273644
O        0.206298   -1.545308    0.056156
N        0.289339    1.186183    0.094429
C        0.258893    2.000737    1.334860
H        1.047869    2.765334    1.333585
H       -0.712181    2.499100    1.421087
H        0.404728    1.344636    2.195427
C        0.074859    2.051635   -1.092055
H        0.856802    2.818654   -1.177907
H        0.087901    1.432621   -1.991497
H       -0.896701    2.549690   -1.010080
Ni      -1.129421   -0.297186    0.175362
C       -2.626317   -1.442285    0.269536
C       -3.329992   -0.125307    0.305512
H       -2.638656   -2.037492    1.182941
H       -2.759482   -2.041634   -0.632683
H       -2.516479    0.731463    0.299592
H       -3.814380    0.079326    1.267159
C       -4.244336    0.213263   -0.876485
H       -3.735999    0.021221   -1.827247
H       -5.139775   -0.416202   -0.840499
H       -4.564398    1.261413   -0.862694

35
Ni-B-t_094, G=-768.109396 a.u.
C       -2.734268    1.464308   -0.157431
C       -1.537589    0.760026   -0.046605
C       -1.520182   -0.639260   -0.008499
C       -2.729008   -1.332902   -0.083063
C       -3.935559   -0.641324   -0.194437
C       -3.933698    0.751952   -0.231176
H       -2.750889    2.546490   -0.187535
H       -2.733902   -2.418073   -0.054226
H       -4.869358   -1.190586   -0.251825
H       -4.867325    1.298449   -0.317740
C        0.019585   -2.202556   -1.069908
H        1.007425   -2.660155   -0.975328
H       -0.731343   -2.998463   -1.132676
H       -0.018426   -1.605613   -1.983483
C       -0.239238    2.832565    0.015411
H        0.810395    3.099236    0.094451
H       -0.654599    3.200340   -0.926032
H       -0.796647    3.226661    0.868691
N       -0.223687   -1.318001    0.110393
C       -0.161921   -2.118469    1.371676
H       -0.920642   -2.909431    1.377931
H        0.825592   -2.579138    1.454468
H       -0.328038   -1.459984    2.226787
O       -0.288452    1.384895    0.033061
Ni       1.184506    0.147538    0.168623
C        2.719445    1.268887    0.249525
C        3.364544   -0.060843    0.292758
H        2.741390    1.863877    1.164235
H        2.864116    1.854469   -0.660940
H        2.485656   -0.885332    0.296440
H        3.812803   -0.293938    1.264008
C        4.250972   -0.476009   -0.884945
H        3.768100   -0.258070   -1.842696
H        5.187555    0.088392   -0.840528
H        4.496886   -1.541611   -0.852545

39
Ni-B-t_095, G=-1074.160693 a.u.
C        1.546784   -0.829275   -0.051222
C        1.682966    0.567033   -0.033313
C        2.964266    1.136684   -0.110857
C        4.097060    0.334292   -0.205149
C        3.953962   -1.054867   -0.223133
C        2.688680   -1.634139   -0.147061
H        3.075454    2.217545   -0.097141
H        5.082619    0.785277   -0.264308
H        4.829007   -1.693245   -0.296773
H        2.607767   -2.715742   -0.163948
N        0.199972   -1.463562    0.027454
P        0.160161    1.562122    0.091211
C       -0.028500   -2.280800   -1.209545
H        0.748100   -3.044029   -1.325188
H       -0.998948   -2.770553   -1.138188
H       -0.013419   -1.623951   -2.081459
C        0.144796   -2.353327    1.233759
H       -0.827530   -2.842987    1.269634
H        0.927151   -3.118217    1.194673
H        0.283051   -1.748715    2.132173
C        0.191234    2.721655   -1.343301
H       -0.678482    3.384435   -1.290891
H        1.098984    3.333519   -1.343657
H        0.141370    2.158562   -2.279483
C        0.390790    2.665342    1.551555
H        1.291681    3.279120    1.451389
H       -0.476190    3.327275    1.644705
H        0.468010    2.066127    2.463144
Ni      -1.307203   -0.145457    0.171197
C       -2.861394   -1.292132    0.284757
C       -3.487388    0.042178    0.311046
H       -2.888754   -1.869088    1.209283
H       -3.029385   -1.891691   -0.610965
H       -2.609926    0.877275    0.307733
H       -3.934054    0.291810    1.279076
C       -4.367332    0.451591   -0.874250
H       -3.883506    0.215445   -1.827460
H       -5.311962   -0.099065   -0.827681
H       -4.597131    1.521358   -0.858252

33
Ni-B-t_096, G=-1089.886047 a.u.
C        3.930746   -1.319589   -0.197017
C        2.604347   -1.674567   -0.120522
C        1.406081   -0.891018   -0.025134
C        4.513955   -0.028202   -0.203114
C        1.376965    0.550317    0.014269
C        3.853522    1.174447   -0.130057
C        2.457990    1.407223   -0.033006
H        4.629383   -2.149978   -0.262290
H        2.412982   -2.744828   -0.134612
H        5.597910    0.008604   -0.272593
H        4.467063    2.071155   -0.147166
N        0.039287    1.177360    0.118872
C       -0.232605    2.049777   -1.066491
H       -0.152511    1.454495   -1.978443
H       -1.248146    2.442616   -0.983994
H        0.460613    2.897718   -1.124598
H        2.208471    2.463769    0.011615
C       -0.076896    1.963191    1.387764
H       -1.091040    2.361790    1.459676
H        0.109059    1.304307    2.238485
H        0.627047    2.803728    1.418800
S       -0.044694   -1.802522    0.042253
Ni      -1.474307   -0.212894    0.170586
C       -3.035369   -1.283176    0.242870
C       -3.685246    0.062579    0.267358
H       -3.089220   -1.874143    1.157891
H       -3.189970   -1.879317   -0.658043
H       -2.840136    0.881034    0.295539
H       -4.181595    0.271431    1.220974
C       -4.555386    0.436256   -0.937502
H       -4.031067    0.243378   -1.879230
H       -5.466716   -0.169557   -0.929583
H       -4.850046    1.490207   -0.913468

31
Ni-B-t_097, G=-1051.443883 a.u.
C        1.635657   -0.895875   -0.058386
C        1.592357    0.508382   -0.008188
C        2.768070    1.263138   -0.069914
C        4.007769    0.636860   -0.183201
C        4.064095   -0.759753   -0.234397
C        2.896956   -1.513078   -0.172884
H        2.722608    2.348501   -0.029611
H        4.915631    1.230986   -0.230718
H        5.023583   -1.263041   -0.322759
H        2.943083   -2.597669   -0.212730
N        0.278564    1.171134    0.113109
C        0.030493    2.054649   -1.057567
H       -0.964643    2.501109   -0.970093
H        0.771889    2.862395   -1.121920
H        0.076887    1.455443   -1.969057
C        0.207396    1.956379    1.374596
H       -0.786548    2.404565    1.467241
H        0.379070    1.285652    2.218769
H        0.956991    2.758836    1.396104
S        0.160777   -1.872094    0.019176
Ni      -1.220229   -0.225527    0.170065
C       -2.809948   -1.245362    0.248970
C       -3.441141    0.119309    0.294910
H       -2.896663   -1.845788    1.155528
H       -3.009288   -1.825857   -0.653917
H       -2.598209    0.921855    0.311164
H       -3.936329    0.321897    1.251725
C       -4.330656    0.500125   -0.893777
H       -3.814180    0.310131   -1.840818
H       -5.244235   -0.103983   -0.883211
H       -4.621880    1.556649   -0.867077

35
Ni-B-t_098, G=-1091.102366 a.u.
C        1.681368    0.688355   -0.159221
C        1.570868   -0.695503    0.030778
C        2.736636   -1.442812    0.233255
C        3.983638   -0.819338    0.247408
C        4.085461    0.558971    0.046602
C        2.933948    1.312708   -0.167697
H        2.680110   -2.516848    0.379070
H        4.877172   -1.414780    0.406325
H        5.056669    1.043360    0.045414
H        3.005387    2.381382   -0.347422
N        0.248188   -1.343927   -0.004822
C       -0.013595   -2.073495    1.273978
H       -1.012187   -2.515067    1.233445
H        0.714943   -2.875438    1.438534
H        0.037473   -1.370808    2.108282
C        0.177134   -2.296728   -1.157540
H       -0.818623   -2.746000   -1.187747
H        0.356995   -1.752863   -2.087124
H        0.920858   -3.096229   -1.061803
S        0.198716    1.662273   -0.468438
C        0.073394    2.664891    1.071747
H        0.927491    3.343554    1.114675
H       -0.847955    3.245679    0.992162
H        0.046043    2.026074    1.955099
Ni      -1.241015    0.035526   -0.264259
C       -2.836113    1.039815   -0.498223
C       -3.431729   -0.317073   -0.330112
H       -2.901468    1.489321   -1.489808
H       -3.029859    1.752905    0.306075
H       -2.550589   -1.096173   -0.217858
H       -3.892062   -0.690925   -1.250581
C       -4.312579   -0.550715    0.902393
H       -3.821606   -0.197321    1.815072
H       -5.250067    0.001768    0.787097
H       -4.557668   -1.609667    1.028871

25
Ni-B-t_099, G=-1092.602190 a.u.
C       -3.581292   -1.601176    0.147522
C       -4.406862   -0.446378    0.179208
C       -4.012362    0.869670    0.136055
C       -2.215418   -1.703491    0.067703
C       -2.695809    1.389991    0.049962
C       -1.190535   -0.694259   -0.008887
C       -1.497744    0.724017   -0.011654
H       -4.111913   -2.549012    0.193276
H       -5.475493   -0.631979    0.245459
H       -4.796921    1.620240    0.171444
H       -1.791503   -2.704294    0.057380
H       -2.631391    2.474814    0.030007
O        0.009253   -1.109796   -0.074704
Cl      -0.060839    1.761367   -0.112747
Ni       1.524314   -0.025494   -0.188654
C        2.877992   -1.325914   -0.264195
C        3.709231   -0.097748   -0.285837
H        2.787315   -1.904919   -1.183450
H        2.888538   -1.931114    0.643289
H        2.970454    0.839944   -0.307818
H        4.209477    0.060622   -1.246818
C        4.621969    0.168366    0.915290
H        4.085982    0.030964    1.859487
H        5.458251   -0.536957    0.891543
H        5.031635    1.182190    0.891847

25
Ni-B-t_100, G=-732.240176 a.u.
C        3.631010    1.330961    0.199924
C        4.346483    0.103573    0.176600
C        3.842634   -1.173242    0.074883
C        2.279361    1.573369    0.128898
C        2.485328   -1.568118   -0.031092
C        1.183996    0.656581    0.009728
C        1.380194   -0.770533   -0.055890
H        4.251456    2.219496    0.287654
H        5.427080    0.191358    0.248528
H        4.561006   -1.987840    0.074466
H        1.951130    2.608883    0.165394
H        2.284388   -2.634380   -0.102251
O       -0.001977    1.122439   -0.039471
F        0.178812   -1.436555   -0.167353
Ni      -1.467157   -0.017098   -0.197323
C       -2.926881    1.147868   -0.233100
C       -3.651138   -0.151506   -0.299197
H       -2.894483    1.765383   -1.131367
H       -2.997117    1.720209    0.693245
H       -2.839243   -1.013536   -0.353601
H       -4.141365   -0.312740   -1.264877
C       -4.538774   -0.529411    0.890630
H       -4.012189   -0.388546    1.839643
H       -5.425322    0.112015    0.893568
H       -4.871739   -1.569322    0.828269

29
Ni-B-t_101, G=-747.507403 a.u.
C       -3.626274   -1.546913    0.158184
C       -4.350937   -0.332106    0.184305
C       -3.840745    0.945296    0.132513
C       -2.269224   -1.755774    0.076658
C       -2.491983    1.367551    0.041738
C       -1.182629   -0.830348   -0.006008
C       -1.338636    0.620040   -0.018842
H       -4.229383   -2.450133    0.209920
H       -5.431347   -0.422286    0.253048
H       -4.563702    1.755881    0.164962
H       -1.922967   -2.785915    0.070925
H       -2.369273    2.444667    0.017402
O       -0.101603    1.219840   -0.105850
O       -0.004350   -1.318003   -0.072565
C        0.019894    2.661841   -0.143940
H       -0.494679    3.058220   -1.023087
H       -0.379376    3.096320    0.776185
H        1.087256    2.860865   -0.216585
Ni       1.440720   -0.157770   -0.183768
C        2.881029   -1.355606   -0.263484
C        3.631655   -0.073231   -0.283201
H        2.843041   -1.940342   -1.182915
H        2.945628   -1.962514    0.640808
H        2.829949    0.809282   -0.296110
H        4.120189    0.121495   -1.243465
C        4.530654    0.244883    0.915181
H        4.007533    0.070306    1.860579
H        5.408090   -0.408443    0.886840
H        4.879685    1.281654    0.895693

27
Ni-B-t_102, G=-974.953539 a.u.
C       -3.687385   -1.574781    0.168307
C       -2.388284   -1.988192    0.096451
C       -1.335906   -1.014778    0.015738
C       -1.710478    0.424764    0.021628
C       -3.097636    0.791375    0.098067
C       -4.052619   -0.178061    0.168942
H       -4.480455   -2.314874    0.226705
H       -2.110210   -3.036454    0.094378
H       -3.375144    1.840617    0.099505
H       -5.102693    0.089127    0.227566
O       -0.121336   -1.383901   -0.058574
C       -0.822111    3.199780   -0.060254
H       -1.382705    3.446091    0.848474
H        0.079327    3.816163   -0.097610
H       -1.443783    3.427922   -0.933496
P       -0.338125    1.430366   -0.059793
Ni       1.309823   -0.137389   -0.176680
C        2.708499   -1.418750   -0.312499
C        3.502191   -0.177824   -0.316455
H        2.585060   -1.969629   -1.244897
H        2.719124   -2.041553    0.582669
H        2.728595    0.751657   -0.306112
H        3.977965    0.024932   -1.281579
C        4.417890    0.096640    0.880553
H        3.900495   -0.086986    1.827263
H        5.282201   -0.572386    0.829061
H        4.784779    1.126954    0.877712

33
Ni-B-t_103, G=-1053.552172 a.u.
C       -3.554506   -1.998307    0.123757
C       -2.190632   -2.074620    0.037022
C       -1.189430   -1.032713   -0.016334
C       -4.397677   -0.853285    0.188034
C       -1.476965    0.394754    0.016842
C       -4.022534    0.466452    0.177758
C       -2.707159    1.004963    0.100698
H       -4.072978   -2.953906    0.146933
H       -1.748504   -3.066927   -0.000781
H       -5.463378   -1.057348    0.252818
H       -4.820439    1.202203    0.235180
O        0.014609   -1.447016   -0.097740
C       -0.017501    2.533336    1.401790
H        0.026473    1.938914    2.318788
H        0.847552    3.204353    1.386918
H       -0.928703    3.140289    1.408168
H       -2.690827    2.093908    0.110870
C       -0.198379    2.560273   -1.499045
H        0.662477    3.232066   -1.579096
H       -0.268653    1.982884   -2.425247
H       -1.102928    3.165737   -1.381182
P        0.073613    1.423686   -0.070447
Ni       1.522431   -0.319971   -0.185950
C        2.849070   -1.693813   -0.299560
C        3.698824   -0.495208   -0.293070
H        2.729154   -2.242867   -1.232947
H        2.831542   -2.316651    0.595077
H        2.967770    0.482252   -0.285240
H        4.195417   -0.306862   -1.250376
C        4.613021   -0.259488    0.912614
H        4.079733   -0.432169    1.852730
H        5.454441   -0.957711    0.866470
H        5.015927    0.757818    0.923109

23
Ni-B-t_104, G=-991.902031 a.u.
C       -1.428006   -0.761301    0.022937
C       -1.660597    0.731500   -0.002762
C       -3.004545    1.215238    0.076901
C       -4.034265    0.324707    0.173393
C       -3.810300   -1.111606    0.198162
C       -2.562706   -1.646090    0.126672
H       -3.179448    2.285751    0.058884
H       -5.056278    0.686120    0.234125
H       -4.675174   -1.763612    0.276319
H       -2.375592   -2.714198    0.143481
O       -0.256084   -1.202637   -0.045980
S       -0.324241    1.717836   -0.122098
Ni       1.217110   -0.023672   -0.189273
C        2.625968   -1.298383   -0.265246
C        3.411852   -0.052504   -0.304623
H        2.521874   -1.882710   -1.180051
H        2.639891   -1.891678    0.650209
H        2.629271    0.869255   -0.332576
H        3.891492    0.123371   -1.273081
C        4.314682    0.273466    0.889172
H        3.792502    0.117959    1.838199
H        5.185660   -0.388482    0.865772
H        4.670749    1.306606    0.852137

25
Ni-B-t_105, G=-1030.847001 a.u.
C       -3.619359   -1.521031    0.161248
C       -4.397717   -0.356844    0.186489
C       -3.932399    0.951091    0.131058
C       -2.244233   -1.658975    0.077796
C       -2.619532    1.427093    0.039109
C       -1.200423   -0.694877   -0.007624
C       -1.386115    0.763253   -0.025199
H       -4.171202   -2.457701    0.214768
H       -5.474058   -0.492548    0.256677
H       -4.694205    1.727731    0.163224
H       -1.856004   -2.674597    0.073930
H       -2.531277    2.510753    0.011740
O       -0.009003   -1.173422   -0.073570
S        0.053391    1.721451   -0.135281
Ni       1.461857   -0.047939   -0.189892
C        2.870078   -1.334050   -0.247427
C        3.642548   -0.069796   -0.281670
H        2.837930   -1.932675   -1.157755
H        2.927490   -1.927369    0.666274
H        2.876238    0.851273   -0.308957
H        4.150529    0.103835   -1.236541
C        4.539428    0.247494    0.919104
H        4.000245    0.086981    1.858240
H        5.412821   -0.413221    0.910368
H        4.893600    1.283847    0.900750

29
Ni-B-t_106, G=-1070.490984 a.u.
C       -3.603214   -1.695359    0.376188
C       -4.417367   -0.560778    0.106760
C       -4.006804    0.708898   -0.216761
C       -2.238621   -1.814538    0.366851
C       -2.678675    1.193595   -0.359378
C       -1.205448   -0.845072    0.087626
C       -1.468293    0.555254   -0.209485
H       -4.146175   -2.605023    0.621081
H       -5.489935   -0.726383    0.165497
H       -4.785407    1.446066   -0.392968
H       -1.822630   -2.790965    0.601582
H       -2.616648    2.243927   -0.636604
O       -0.012615   -1.288136    0.123020
S        0.016182    1.556540   -0.487746
C        0.094974    2.537523    1.071831
H        0.153364    1.883058    1.942618
H        0.999348    3.146474    0.999301
H       -0.775868    3.192640    1.134011
Ni       1.483611   -0.221692   -0.237227
C        2.820940   -1.559234   -0.139945
C        3.661087   -0.373877   -0.406730
H        2.680060   -2.284279   -0.941387
H        2.862971   -1.999689    0.856905
H        2.927812    0.571081   -0.552280
H        4.114629   -0.381811   -1.403109
C        4.632535    0.080487    0.686905
H        4.144937    0.101307    1.666717
H        5.467963   -0.624344    0.738910
H        5.039785    1.074366    0.478677

23
Ni-B-t_107, G=-1054.147554 a.u.
C        1.730815    0.555822    0.071425
C        1.410028   -0.810449   -0.084077
C        2.530978   -1.679351   -0.088081
C        3.825171   -1.192269    0.052132
C        4.080854    0.177826    0.203456
C        3.009761    1.072348    0.213365
H        2.337081   -2.741473   -0.205273
H        4.656250   -1.893175    0.043671
H        5.095763    0.546809    0.312105
H        3.165534    2.140786    0.328076
O        0.179552   -1.246527   -0.214855
Cl       0.300777    1.657670    0.075185
Ni      -1.205262    0.022443   -0.188899
C       -2.872731    0.950040   -0.203882
C       -3.341621   -0.457761   -0.334642
H       -2.999436    1.595165   -1.074923
H       -3.104035    1.451959    0.738127
H       -2.397925   -1.167770   -0.412276
H       -3.801033   -0.668422   -1.306560
C       -4.151709   -1.041739    0.827378
H       -3.661428   -0.839353    1.785066
H       -5.145825   -0.582758    0.849478
H       -4.276522   -2.125154    0.729909

23
Ni-B-t_108, G=-693.776255 a.u.
C       -1.573205   -0.633391    0.063948
C       -1.409560    0.753464   -0.082207
C       -2.617276    1.487338   -0.058932
C       -3.842078    0.838424    0.098656
C       -3.929346   -0.552245    0.239065
C       -2.756159   -1.317407    0.221332
H       -2.559574    2.566342   -0.167353
H       -4.752723    1.432056    0.112316
H       -4.891258   -1.039617    0.360587
H       -2.762479   -2.397864    0.325452
O       -0.209933    1.279357   -0.226355
F       -0.342607   -1.352847    0.036731
Ni       1.116931   -0.058947   -0.196035
C        2.689244   -1.135983   -0.194274
C        3.277191    0.220345   -0.319390
H        2.754265   -1.791004   -1.064695
H        2.851990   -1.655672    0.752420
H        2.384535    1.013750   -0.405200
H        3.752875    0.402362   -1.289120
C        4.114406    0.747031    0.849899
H        3.604934    0.573180    1.803000
H        5.075309    0.222283    0.875458
H        4.311683    1.820014    0.757798

27
Ni-B-t_109, G=-709.043389 a.u.
C       -2.570656   -1.650423    0.128278
C       -1.398673   -0.880053    0.021155
C       -1.560847    0.525074    0.001835
C       -2.797669    1.147486    0.081307
C       -3.946956    0.351838    0.186727
C       -3.822373   -1.038145    0.209292
H       -2.467681   -2.731351    0.144711
H       -2.885841    2.229060    0.063364
H       -4.922769    0.823572    0.249858
H       -4.711749   -1.658030    0.290951
O       -0.191895   -1.426743   -0.059998
O       -0.330280    1.199568   -0.105819
C       -0.333980    2.622658   -0.163204
H        0.707785    2.932547   -0.254181
H       -0.901789    2.970061   -1.033691
H       -0.766823    3.042590    0.751751
Ni       1.145640   -0.185870   -0.184026
C        2.642300   -1.307849   -0.261415
C        3.345453    0.013875   -0.299373
H        2.661319   -1.907596   -1.171760
H        2.769882   -1.902241    0.644794
H        2.533536    0.862753   -0.313133
H        3.841895    0.206367   -1.257165
C        4.245211    0.357280    0.892200
H        3.721499    0.180217    1.837323
H        5.136194   -0.279178    0.875099
H        4.573161    1.402549    0.870534

31
Ni-B-t_110, G=-1015.091976 a.u.
C        3.715972   -1.654998   -0.193210
C        2.398658   -2.075661   -0.091724
C        1.340622   -1.133547   -0.011121
C        1.688168    0.247786   -0.039158
C        3.029470    0.650247   -0.142301
C        4.050232   -0.289741   -0.219816
H        4.506215   -2.400392   -0.253255
H        2.142483   -3.130854   -0.071102
H        3.274016    1.711496   -0.161774
H        5.086801    0.024158   -0.299546
O        0.095028   -1.560878    0.085721
C        0.560375    2.488166    1.493285
H        1.508085    3.025567    1.378565
H       -0.253359    3.217469    1.569605
H        0.595548    1.907017    2.419243
C        0.344434    2.490936   -1.381190
H        1.298048    3.029521   -1.407535
H        0.242400    1.911570   -2.303305
H       -0.472331    3.219334   -1.334374
P        0.257553    1.343946    0.069640
Ni      -1.284085   -0.329533    0.189280
C       -2.716352   -1.588295    0.298726
C       -3.473368   -0.317159    0.310290
H       -2.662778   -2.161678    1.223254
H       -2.775071   -2.202072   -0.600327
H       -2.692737    0.597380    0.303260
H       -3.968549   -0.112929    1.266114
C       -4.380992   -0.020546   -0.887784
H       -3.855797   -0.215416   -1.828580
H       -5.262674   -0.669103   -0.851900
H       -4.722764    1.020557   -0.894527

25
Ni-B-t_111, G=-1030.854100 a.u.
C       -3.940596   -0.889575    0.220547
C       -4.411958    0.413108    0.142644
C       -3.642049    1.577559   -0.001385
C       -2.621962   -1.363146    0.176955
C       -2.270143    1.720914   -0.098935
C       -1.402459   -0.693210    0.045004
C       -1.216418    0.759616   -0.085814
H       -4.697388   -1.663703    0.331765
H       -5.489153    0.548655    0.198836
H       -4.204529    2.508546   -0.042938
H       -2.524349   -2.443816    0.259866
H       -1.891174    2.734448   -0.206139
O       -0.024633    1.211666   -0.197665
S        0.057637   -1.644590    0.030920
Ni       1.448057   -0.004626   -0.190594
C        3.107193   -0.910758   -0.213565
C        3.624535    0.498224   -0.316111
H        3.251363   -1.541848   -1.092309
H        3.344611   -1.434124    0.715354
H        2.723747    1.229829   -0.387404
H        4.119259    0.694747   -1.274180
C        4.455379    1.008273    0.866613
H        3.935957    0.824345    1.813121
H        5.416355    0.483638    0.901179
H        4.655440    2.082892    0.790373

27
Ni-B-t_112, G=-1032.036515 a.u.
C       -1.690740    0.458676   -0.219354
C       -1.411956   -0.884894    0.147873
C       -2.529833   -1.719434    0.401771
C       -3.824525   -1.234729    0.283753
C       -4.077409    0.093662   -0.095419
C       -3.000614    0.935179   -0.353758
H       -2.335710   -2.749099    0.687165
H       -4.659168   -1.903075    0.483144
H       -5.095506    0.457392   -0.195125
H       -3.166344    1.964674   -0.662459
O       -0.189438   -1.364980    0.257185
S       -0.280329    1.508723   -0.541887
C       -0.126664    2.444927    1.038478
H        0.772299    3.063965    0.970160
H       -1.002248    3.086540    1.159084
H       -0.045985    1.756174    1.881324
Ni       1.202233   -0.262764   -0.221527
C        2.610721   -1.509491   -0.053813
C        3.392630   -0.303414   -0.441242
H        2.520082   -2.310854   -0.786659
H        2.722853   -1.867101    0.970536
H        2.636082    0.587658   -0.642256
H        3.845692   -0.385068   -1.435454
C        4.371449    0.261355    0.593596
H        3.891962    0.349785    1.574137
H        5.228004   -0.413027    0.696518
H        4.747886    1.248664    0.304060

27
Ni-B-t_113, G=-1093.786987 a.u.
C        3.981104    0.790475   -0.157458
C        2.734659    1.411502   -0.040541
C        1.578205    0.632809    0.013353
C        1.707196   -0.757094   -0.052131
C        2.938226   -1.386660   -0.168344
C        4.088853   -0.597620   -0.221328
H        4.872326    1.408086   -0.198319
H        2.679807    2.491930    0.006821
H        2.995743   -2.468938   -0.216017
H        5.059782   -1.072580   -0.312005
O        0.294245    1.159305    0.129181
C        0.166372    2.602226    0.215718
H       -0.898982    2.803486    0.308994
H        0.695049    2.968094    1.099027
H        0.556383    3.063777   -0.694499
Cl       0.232747   -1.757920    0.017233
Ni      -1.280213   -0.120262    0.180329
C       -2.869177   -1.150092    0.245932
C       -3.453102    0.209990    0.282498
H       -2.901666   -1.743548    1.160711
H       -3.009474   -1.732113   -0.666670
H       -2.542929    0.984761    0.319787
H       -3.914192    0.450382    1.246106
C       -4.291793    0.663809   -0.915798
H       -3.791129    0.438465   -1.862397
H       -5.248614    0.132892   -0.901117
H       -4.500053    1.736791   -0.877425

27
Ni-B-t_114, G=-733.419076 a.u.
C       -3.958877    0.405744    0.180911
C       -2.799168    1.183622    0.074318
C       -1.564491    0.544085   -0.002072
C       -1.541035   -0.846576    0.031124
C       -2.661330   -1.639070    0.135086
C       -3.898113   -0.987372    0.211543
H       -4.919797    0.905992    0.240284
H       -2.871435    2.264438    0.052421
H       -2.569702   -2.719612    0.155069
H       -4.806208   -1.574460    0.294371
O       -0.325697    1.165378   -0.110434
F       -0.273088   -1.444392   -0.049883
C       -0.293901    2.612975   -0.165845
H        0.756040    2.885514   -0.255632
H       -0.849702    2.960525   -1.040146
H       -0.713423    3.026383    0.754587
Ni       1.211027   -0.157712   -0.188777
C        2.696858   -1.317938   -0.270209
C        3.395479   -0.019049   -0.289984
H        2.660774   -1.899166   -1.193033
H        2.768096   -1.920752    0.637248
H        2.538091    0.835203   -0.315215
H        3.866098    0.206483   -1.252507
C        4.262013    0.360869    0.912951
H        3.749439    0.151290    1.856646
H        5.181912   -0.231477    0.884870
H        4.539832    1.418359    0.892276

35
Ni-B-t_115, G=-1054.756303 a.u.
C        2.696834   -1.804789    0.043546
C        1.571380   -0.984177   -0.009335
C        1.691985    0.415463    0.057733
C        2.970223    0.977317    0.179735
C        4.103737    0.167920    0.233724
C        3.959271   -1.217441    0.165226
H        2.616298   -2.883268   -0.007021
H        3.081414    2.057049    0.232904
H        5.088430    0.613590    0.328141
H        4.834271   -1.858714    0.206258
C        0.336520    2.567339   -1.431075
H       -0.555119    3.198726   -1.494336
H        1.215115    3.207663   -1.302168
H        0.435800    2.006501   -2.364241
C        0.114613   -2.931504   -0.215927
H       -0.955044   -3.110984   -0.310571
H        0.635073   -3.314360   -1.097599
H        0.492001   -3.405634    0.693800
C        0.121272    2.463167    1.479399
H        1.005405    3.107079    1.526577
H       -0.773558    3.092744    1.455923
H        0.086115    1.837056    2.374912
O        0.273441   -1.496193   -0.130279
P        0.158618    1.401092   -0.020883
Ni      -1.289151   -0.186294   -0.188419
C       -2.872249    0.819726   -0.260220
C       -3.505299   -0.546771   -0.307669
H       -2.958251    1.421148   -1.167256
H       -3.075342    1.401419    0.641696
H       -2.666669   -1.348462   -0.351348
H       -4.005765   -0.730371   -1.264226
C       -4.379845   -0.934091    0.890441
H       -3.850242   -0.776214    1.835873
H       -5.282712   -0.315752    0.900873
H       -4.688446   -1.982763    0.839570

29
Ni-B-t_116, G=-1070.475891 a.u.
C       -3.918258   -1.231410    0.188086
C       -4.504425    0.049776    0.179566
C       -3.843289    1.257235    0.098477
C       -2.584014   -1.582512    0.119775
C       -2.457628    1.509559    0.006277
C       -1.395382   -0.804686    0.021497
C       -1.380719    0.640235   -0.029005
H       -4.610090   -2.067006    0.258271
H       -5.588310    0.087314    0.243531
H       -4.463188    2.149679    0.105301
H       -2.389786   -2.651915    0.144552
H       -2.219040    2.564719   -0.044232
O       -0.104897    1.157800   -0.124128
C        0.104473    2.594002   -0.188982
H       -0.378200    3.004268   -1.079281
H       -0.267937    3.069556    0.721574
H        1.181819    2.725558   -0.259917
S        0.068390   -1.705968   -0.035959
Ni       1.510457   -0.115066   -0.179687
C        3.078150   -1.151828   -0.246058
C        3.716694    0.201869   -0.275397
H        3.129526   -1.745480   -1.159500
H        3.230312   -1.743053    0.658425
H        2.865200    1.005828   -0.317738
H        4.216843    0.404908   -1.228201
C        4.575399    0.587833    0.933440
H        4.043424    0.403512    1.872367
H        5.488420   -0.015465    0.937810
H        4.867135    1.642074    0.900595

27
Ni-B-t_117, G=-1032.030125 a.u.
C       -3.999136    0.747405    0.160154
C       -2.756745    1.378902    0.044306
C       -1.600964    0.603938   -0.008985
C       -1.637451   -0.800633    0.049678
C       -2.898865   -1.405062    0.166102
C       -4.065992   -0.644020    0.220723
H       -4.902140    1.349110    0.201959
H       -2.711061    2.460944   -0.002118
H       -2.949755   -2.489117    0.212967
H       -5.027805   -1.141417    0.310707
O       -0.319255    1.166370   -0.124887
C       -0.212415    2.590176   -0.203542
H        0.850416    2.813905   -0.294095
H       -0.745347    2.966734   -1.082988
H       -0.611701    3.055798    0.703698
S       -0.157035   -1.774078   -0.020769
Ni       1.233205   -0.129541   -0.180710
C        2.824386   -1.122170   -0.246963
C        3.448303    0.248657   -0.293044
H        2.915560   -1.724057   -1.152090
H        3.019525   -1.699346    0.658809
H        2.601854    1.041056   -0.329225
H        3.955615    0.444732   -1.244623
C        4.318024    0.638763    0.906800
H        3.785880    0.457445    1.846648
H        5.231835    0.035023    0.915500
H        4.609122    1.694877    0.874753

31
Ni-B-t_118, G=-1071.685877 a.u.
C       -3.980075    0.957425   -0.007994
C       -2.727417    1.566508    0.112196
C       -1.578247    0.781657    0.034942
C       -1.683816   -0.604636   -0.157700
C       -2.941469   -1.197546   -0.295165
C       -4.094221   -0.417074   -0.211420
H       -4.870746    1.575087    0.050097
H       -2.668597    2.638041    0.257104
H       -3.012893   -2.266682   -0.472344
H       -5.070279   -0.878918   -0.315417
O       -0.289748    1.306613    0.132022
C       -0.149455    2.724020    0.392258
H        0.919563    2.907412    0.484940
H       -0.558631    3.300405   -0.441399
H       -0.652558    2.981528    1.327537
S       -0.199366   -1.610888   -0.280200
C       -0.099733   -2.351188    1.406411
H        0.826088   -2.929697    1.442917
H       -0.097479   -1.577253    2.174665
H       -0.953187   -3.019458    1.536855
Ni       1.253835    0.041394   -0.246616
C        2.831067   -0.922160   -0.613992
C        3.418398    0.446676   -0.510056
H        2.801899   -1.379071   -1.603910
H        3.099429   -1.627880    0.175315
H        2.538106    1.209048   -0.335828
H        3.791665    0.814396   -1.471448
C        4.397015    0.704431    0.640930
H        3.988703    0.359226    1.596302
H        5.327431    0.160065    0.452832
H        4.639676    1.767345    0.731605

31
Ni-B-t_119, G=-1399.843652 a.u.
C        4.171623    0.215994   -0.203175
C        3.010357    0.981600   -0.111296
C        1.744020    0.376231   -0.032310
C        1.715520   -1.020307   -0.050714
C        2.851268   -1.814699   -0.141144
C        4.091887   -1.178075   -0.218053
H        5.137785    0.706688   -0.262979
H        3.087981    2.065276   -0.100483
H        2.775823   -2.896696   -0.151532
H        4.993311   -1.778536   -0.289412
P        0.187040    1.343181    0.091165
C        0.222705    2.496376   -1.346285
H       -0.649603    3.155978   -1.297872
H        1.128325    3.110932   -1.344768
H        0.177631    1.928868   -2.280033
C        0.416863    2.437663    1.556276
H       -0.451759    3.097204    1.650503
H        0.493314    1.832692    2.464108
H        1.316858    3.052872    1.459620
Cl       0.137798   -1.887501    0.047175
Ni      -1.419340   -0.265540    0.177435
C       -2.953143   -1.441696    0.278970
C       -3.597881   -0.126317    0.284090
H       -2.923879   -2.007741    1.209961
H       -3.040448   -2.050220   -0.621832
H       -2.714763    0.726995    0.296978
H       -4.056872    0.130338    1.244281
C       -4.449718    0.273835   -0.923373
H       -3.947615    0.027401   -1.863967
H       -5.396272   -0.274445   -0.888673
H       -4.677486    1.343676   -0.919439

33
Ni-B-t_120, G=-1376.522379 a.u.
C        3.900414   -1.679494   -0.166077
C        2.547205   -1.910290   -0.084270
C        1.433189   -1.006277   -0.012275
C        4.606620   -0.449931   -0.203767
C        1.547412    0.431695   -0.012401
C        4.073115    0.815774   -0.165138
C        2.704533    1.184756   -0.079465
H        4.519416   -2.572438   -0.207942
H        2.258173   -2.958487   -0.071172
H        5.688993   -0.524991   -0.270407
H        4.775007    1.644759   -0.204131
C       -0.029794    2.506529   -1.354491
H       -0.043659    1.930478   -2.284192
H       -0.928762    3.130883   -1.326204
H        0.847690    3.160879   -1.347718
H        2.559830    2.263360   -0.064963
C        0.142486    2.475230    1.548792
H       -0.752355    3.099442    1.640290
H        0.237054    1.879107    2.460969
H        1.014642    3.129636    1.452397
S       -0.093749   -1.806528    0.077423
P       -0.074339    1.360181    0.092737
Ni      -1.617562   -0.256531    0.177730
C       -3.080967   -1.497251    0.273491
C       -3.815909   -0.211655    0.265541
H       -3.059758   -2.062729    1.204705
H       -3.156094   -2.119710   -0.618535
H       -3.025109    0.689414    0.287772
H       -4.325300   -0.008037    1.213176
C       -4.688170    0.093755   -0.956573
H       -4.144123   -0.096252   -1.887392
H       -5.571717   -0.551824   -0.943151
H       -5.027911    1.134074   -0.959973

31
Ni-B-t_121, G=-1338.079270 a.u.
C        4.180801    0.154356   -0.216580
C        3.033741    0.937500   -0.123144
C        1.764249    0.346285   -0.037107
C        1.628889   -1.060101   -0.043530
C        2.799086   -1.839479   -0.138595
C        4.051207   -1.240187   -0.223546
H        5.160271    0.619100   -0.283059
H        3.127516    2.021961   -0.116893
H        2.711164   -2.922211   -0.144772
H        4.937794   -1.865548   -0.296108
P        0.222117    1.308245    0.089758
C        0.267705    2.492739   -1.332912
H       -0.592813    3.168048   -1.278850
H        1.186527    3.088891   -1.334785
H        0.209169    1.930664   -2.269483
C        0.466458    2.428884    1.543513
H       -0.390419    3.104409    1.637939
H        0.534009    1.825233    2.453206
H        1.379781    3.025471    1.445763
S        0.054987   -1.885978    0.063587
Ni      -1.389318   -0.252972    0.180155
C       -2.909303   -1.413104    0.276743
C       -3.591037   -0.088492    0.284661
H       -2.933345   -1.989916    1.200646
H       -3.037711   -2.022759   -0.617996
H       -2.776263    0.773351    0.299362
H       -4.099535    0.123482    1.231917
C       -4.467003    0.246094   -0.927448
H       -3.930891    0.042137   -1.860272
H       -5.370896   -0.372332   -0.915729
H       -4.773763    1.298236   -0.931332

35
Ni-B-t_122, G=-1377.739497 a.u.
C        4.160959    0.443620   -0.242995
C        2.994209    1.175624   -0.027531
C        1.738895    0.547785   -0.038913
C        1.686378   -0.836976   -0.273823
C        2.851485   -1.572219   -0.514825
C        4.089117   -0.929840   -0.488269
H        5.123747    0.944974   -0.229305
H        3.064514    2.245365    0.150168
H        2.795175   -2.635474   -0.729353
H        4.994447   -1.500603   -0.670428
P        0.170871    1.470035    0.208522
C        0.181373    2.791357   -1.078707
H       -0.700218    3.427219   -0.948760
H        1.078570    3.414211   -1.006422
H        0.140118    2.340428   -2.074202
C        0.384644    2.395515    1.789883
H       -0.493579    3.027145    1.957732
H        0.471320    1.694821    2.625115
H        1.274808    3.032012    1.765226
S        0.098457   -1.712521   -0.344669
C        0.183747   -2.733598    1.184658
H        0.280418   -2.103875    2.069971
H       -0.739909   -3.314029    1.228248
H        1.035142   -3.411900    1.102553
Ni      -1.406895   -0.149568    0.078973
C       -2.944958   -1.309253    0.009563
C       -3.592757    0.006310    0.192859
H       -2.975013   -2.002480    0.850766
H       -3.058928   -1.790396   -0.962385
H       -2.737135    0.843232    0.339028
H       -4.082324    0.108557    1.166827
C       -4.439111    0.551358   -0.962167
H       -3.911813    0.460599   -1.917100
H       -5.368087   -0.022890   -1.031645
H       -4.700468    1.602707   -0.808809

25
Ni-B-t_123, G=-1415.569402 a.u.
C        3.908548    1.302303    0.187557
C        4.591330    0.062766    0.177623
C        4.034430   -1.193781    0.096611
C        2.557611    1.564920    0.120380
C        2.665280   -1.536360    0.005547
C        1.415689    0.702931    0.020681
C        1.549503   -0.725915   -0.026630
H        4.542389    2.182573    0.258557
H        5.674968    0.114575    0.241319
H        4.717702   -2.038324    0.102288
H        2.292628    2.618912    0.146536
H        2.467341   -2.603521   -0.047110
S       -0.090712    1.526260   -0.035018
Cl       0.038074   -1.661017   -0.148890
Ni      -1.613108   -0.013211   -0.187674
C       -3.108755    1.136268   -0.245145
C       -3.818242   -0.175821   -0.277125
H       -3.109425    1.732304   -1.158185
H       -3.207355    1.730618    0.664346
H       -3.016062   -1.035373   -0.336236
H       -4.331660   -0.346075   -1.229341
C       -4.684128   -0.527755    0.937282
H       -4.136226   -0.376073    1.872697
H       -5.567976    0.117260    0.951874
H       -5.022757   -1.567184    0.898856

29
Ni-B-t_124, G=-1393.459249 a.u.
C       -3.919398   -1.416816    0.322638
C       -4.600502   -0.199131    0.075750
C       -4.040050    1.021177   -0.221879
C       -2.569056   -1.683062    0.318592
C       -2.666149    1.342888   -0.350999
C       -1.430544   -0.841826    0.080845
C       -1.529632    0.568610   -0.199567
H       -4.556052   -2.269842    0.543930
H       -5.685423   -0.241529    0.126011
H       -4.724307    1.848446   -0.389767
H       -2.302980   -2.714284    0.537650
H       -2.483107    2.380573   -0.621273
S        0.076397   -1.667128    0.160465
S        0.020419    1.476464   -0.477550
C        0.090061    2.538492    1.027018
H        0.108115    1.927533    1.930474
H        1.015040    3.114133    0.944696
H       -0.759107    3.224211    1.034563
Ni       1.581488   -0.160672   -0.244824
C        3.060908   -1.356300   -0.197314
C        3.784766   -0.074228   -0.410049
H        3.026171   -2.058952   -1.029931
H        3.181618   -1.836953    0.774355
H        2.989647    0.795533   -0.539667
H        4.262814   -0.020673   -1.393707
C        4.700156    0.407220    0.720793
H        4.189915    0.365192    1.688589
H        5.581532   -0.239059    0.775002
H        5.042060    1.432971    0.552532

23
Ni-B-t_125, G=-1377.126438 a.u.
C       -2.957358   -1.335643    0.174422
C       -1.764870   -0.630449    0.055054
C       -1.663541    0.764126   -0.027720
C       -2.897722    1.452640    0.018497
C       -4.108770    0.780592    0.137271
C       -4.150051   -0.616285    0.216154
H       -2.951371   -2.419503    0.232920
H       -2.877919    2.536487   -0.041994
H       -5.032766    1.351634    0.168799
H       -5.095427   -1.141786    0.308826
S       -0.151105    1.657625   -0.179170
Cl      -0.246167   -1.593974    0.004000
Ni       1.331785   -0.032429   -0.185770
C        2.901374   -1.152837   -0.221363
C        3.491446    0.199431   -0.291719
H        2.946892   -1.770119   -1.118908
H        3.044221   -1.708714    0.706625
H        2.602805    1.013204   -0.348658
H        3.965729    0.416569   -1.254557
C        4.328885    0.677246    0.898173
H        3.817408    0.469156    1.843117
H        5.289378    0.151093    0.904791
H        4.527232    1.752619    0.846699

27
Ni-B-t_126, G=-1355.016947 a.u.
C       -1.720937    0.443300   -0.279340
C       -1.649113   -0.906853    0.120585
C       -2.869385   -1.613663    0.181513
C       -4.075601   -1.005643   -0.148417
C       -4.117996    0.332276   -0.560463
C       -2.929786    1.053954   -0.632328
H       -2.849608   -2.654869    0.489108
H       -4.994982   -1.583206   -0.092936
H       -5.059840    0.800411   -0.830343
H       -2.934049    2.089186   -0.965017
S       -0.204324    1.409488   -0.372575
S       -0.133567   -1.719016    0.524276
C       -0.317689    2.371603    1.193013
H       -0.419286    1.693280    2.041386
H        0.598631    2.959149    1.284100
H       -1.180663    3.038519    1.131578
Ni       1.338046   -0.071032    0.107903
C        2.904354    1.011881   -0.143829
C        3.518180   -0.303560    0.189319
H        3.020854    1.807141    0.594952
H        3.033795    1.360719   -1.169892
H        2.663315   -1.085600    0.447125
H        4.046141   -0.296645    1.149047
C        4.326986   -0.997677   -0.911856
H        3.766538   -1.015657   -1.852048
H        5.262772   -0.454628   -1.082226
H        4.573269   -2.030168   -0.642512

27
Ni-B-t_127, G=-1416.777356 a.u.
C        2.865295   -1.595721    0.010409
C        1.710976   -0.823550    0.045629
C        1.708731    0.543532   -0.246363
C        2.926015    1.140247   -0.603110
C        4.099574    0.387429   -0.635872
C        4.069108   -0.974008   -0.329796
H        2.828815   -2.655389    0.239482
H        2.945019    2.194644   -0.861688
H        5.034554    0.863883   -0.912053
H        4.979348   -1.564158   -0.362528
S        0.215845    1.543683   -0.225370
C        0.355103    2.384061    1.410203
H        1.249402    3.009741    1.407848
H       -0.529765    3.017207    1.511185
H        0.396096    1.656607    2.222154
Cl       0.183857   -1.654687    0.473743
Ni      -1.386298   -0.084259    0.125838
C       -2.925694   -1.202311    0.344393
C       -3.568301    0.078831    0.006778
H       -2.993350   -1.556674    1.373564
H       -2.944342   -1.993273   -0.406713
H       -2.698667    0.915612   -0.077364
H       -4.120390    0.516680    0.845001
C       -4.307603    0.188282   -1.329884
H       -3.715013   -0.231009   -2.148618
H       -5.245482   -0.371909   -1.264446
H       -4.548201    1.227312   -1.571334

29
Ni-B-t_128, G=-685.724744 a.u.
C        3.171464    0.654841    0.196509
C        1.029589    2.001794    0.147728
C        3.360309   -0.682091    0.097941
C        1.119802   -0.357344   -0.041167
H        4.268221   -1.265466    0.116322
N        2.099139   -1.275131   -0.045832
N        1.791727    0.839379    0.109571
C        1.899025   -2.718840   -0.183545
H        2.412016   -3.080680   -1.078314
H        2.291379   -3.233026    0.697534
H        0.830621   -2.911825   -0.272720
H        1.555115    2.948182    0.265431
H        3.872254    1.466737    0.316987
N       -0.239974    1.880539    0.041443
C       -1.086207    3.072633    0.073852
H       -1.657561    3.127674   -0.856243
H       -1.791823    2.984872    0.903892
H       -0.495118    3.987157    0.193151
Ni      -0.810450    0.035879   -0.157693
C       -2.706103    0.234828   -0.291033
C       -2.583180   -1.234462   -0.365918
H       -2.999589    0.760010   -1.200781
H       -3.153979    0.646582    0.615162
H       -1.405930   -1.511762   -0.346357
H       -2.829553   -1.639776   -1.352499
C       -3.167795   -2.067317    0.779070
H       -2.879448   -1.659708    1.753205
H       -4.260082   -2.050508    0.713853
H       -2.841591   -3.110819    0.729878

25
Ni-B-t_129, G=-666.307321 a.u.
C       -3.165764   -0.575426    0.210785
C       -1.139262   -2.098088    0.172372
C       -3.225249    0.768697    0.099111
C       -1.016844    0.251489   -0.039758
H       -4.074166    1.435767    0.111836
N       -1.909962    1.245190   -0.051706
N       -1.802599   -0.889659    0.124599
C       -1.584159    2.666165   -0.203248
H       -2.069743    3.061618   -1.098917
H       -1.926734    3.218029    0.675655
H       -0.503466    2.762474   -0.298965
O        0.087051   -2.121198    0.070465
H       -1.734741   -3.006098    0.301004
H       -3.938284   -1.318259    0.339527
Ni       0.867836   -0.322250   -0.153569
C        2.707487   -0.822958   -0.276740
C        2.823965    0.635127   -0.365186
H        2.865303   -1.414766   -1.178708
H        3.033102   -1.310733    0.643169
H        1.682783    1.091346   -0.357252
H        3.120542    0.993974   -1.355877
C        3.508967    1.387699    0.778396
H        3.166793    1.026563    1.753135
H        4.588997    1.222683    0.714916
H        3.326877    2.465056    0.722034

25
Ni-B-t_130, G=-989.275572 a.u.
C       -3.246713   -0.212162    0.190093
C       -1.464959   -1.963789    0.171817
C       -3.164419    1.129573    0.082152
C       -1.019588    0.379457   -0.040158
H       -3.936999    1.883692    0.089788
N       -1.804625    1.462198   -0.056217
N       -1.924756   -0.677256    0.114807
C       -1.336673    2.842775   -0.200812
H       -1.769443    3.285453   -1.101608
H       -1.634212    3.425323    0.674811
H       -0.250862    2.833211   -0.282756
H       -2.217265   -2.740485    0.292996
H       -4.093602   -0.870276    0.310245
S        0.144885   -2.312236    0.061498
Ni       0.847784   -0.202313   -0.158226
C        2.711435   -0.628808   -0.294022
C        2.776604    0.846636   -0.360618
H        2.926569   -1.186826   -1.206030
H        3.096308   -1.104442    0.609596
H        1.652446    1.273042   -0.355374
H        3.089651    1.216133   -1.342507
C        3.456193    1.582950    0.798494
H        3.099796    1.215402    1.766004
H        4.536210    1.414083    0.748711
H        3.279673    2.661850    0.750663

28
Ni-B-t_131, G=-668.518244 a.u.
C       -1.783694    0.650866    0.078639
C       -3.168524    0.580940    0.189274
C       -3.782801   -0.675285    0.180149
C       -2.987919   -1.811164    0.060520
C       -1.601388   -1.664939   -0.046518
N       -1.009214   -0.463888   -0.037761
H       -4.861511   -0.759231    0.264865
H       -3.751962    1.491476    0.280256
H       -3.421544   -2.805134    0.048628
H       -0.950312   -2.525276   -0.141336
C       -1.033211    1.910388    0.075040
H       -1.570224    2.857516    0.163233
N        0.243437    1.852227   -0.033876
C        1.037804    3.076614   -0.044477
H        1.753672    3.042023    0.783025
H        1.605594    3.122512   -0.979337
H        0.416146    3.973718    0.048744
Ni       0.860149   -0.035320   -0.173631
C        1.688069   -1.732087   -0.323162
C        2.889192   -0.860260   -0.346226
H        1.425505   -2.239150   -1.253244
H        1.554544   -2.353398    0.565075
H        2.515878    0.273821   -0.310120
H        3.389776   -0.846172   -1.319672
C        3.874609   -0.966321    0.822108
H        3.353247   -0.947077    1.784439
H        4.417412   -1.913687    0.748564
H        4.607232   -0.153860    0.807929

26
Ni-B-t_132, G=-630.014497 a.u.
C        2.061722    0.264253    0.095826
C        3.365514   -0.265623    0.159501
C        3.226113   -1.650190    0.016084
C        1.845516   -1.902002   -0.128534
N        1.142008   -0.755749   -0.081363
H        4.283657    0.293301    0.292420
H        4.015109   -2.391310    0.014703
H        1.352480   -2.858049   -0.262776
C        1.509165    1.561624    0.170779
H        2.140448    2.442970    0.308243
N        0.209370    1.695393    0.071543
C       -0.410643    3.004632    0.139936
H        0.339906    3.794536    0.279114
H       -0.968458    3.210663   -0.780957
H       -1.121384    3.046722    0.973449
Ni      -0.652087    0.012206   -0.163114
C       -2.487442    0.473630   -0.271283
C       -2.583363   -1.012685   -0.395861
H       -2.752985    1.052297   -1.158222
H       -2.901687    0.900787    0.645419
H       -1.493574   -1.467239   -0.390801
H       -2.918084   -1.338303   -1.386875
C       -3.307438   -1.765952    0.725426
H       -2.942425   -1.446307    1.707109
H       -4.381324   -1.555734    0.678072
H       -3.167764   -2.849734    0.645767

24
Ni-B-t_133, G=-649.093113 a.u.
C       -1.790280   -0.682497    0.109607
C       -3.173016   -0.559921    0.199608
C       -3.735088    0.717964    0.092266
C       -2.888379    1.804641   -0.099183
C       -1.502715    1.594626   -0.179145
N       -0.958880    0.379891   -0.077506
H       -4.809611    0.854931    0.157232
H       -3.792678   -1.438838    0.349074
H       -3.279902    2.812449   -0.188001
H       -0.820752    2.425142   -0.328406
C       -1.077977   -1.960689    0.204400
H       -1.628402   -2.896640    0.356033
O        0.156327   -1.988740    0.112843
Ni       0.952095   -0.260150   -0.152514
C        2.775091   -0.752416   -0.244556
C        2.905864    0.711984   -0.379233
H        2.952926   -1.369879   -1.125745
H        3.106093   -1.208897    0.689721
H        1.787970    1.169558   -0.395895
H        3.225090    1.028700   -1.377354
C        3.602005    1.483555    0.745600
H        3.239616    1.167152    1.728588
H        4.677145    1.284832    0.699659
H        3.452359    2.562891    0.649103

26
Ni-B-t_134, G=-650.240730 a.u.
C       -1.444894    1.688525    0.091944
H       -2.067841    2.580128    0.182154
N       -0.161179    1.751516   -0.029393
C        0.501258    3.054099   -0.049769
H        1.222210    3.103257    0.772519
H        1.050937    3.162521   -0.990240
H       -0.212942    3.878869    0.047355
C       -2.077691    0.400990    0.108348
C       -3.342281   -0.104355    0.210457
O       -1.180145   -0.658905   -0.014241
C       -3.231870   -1.530458    0.149410
H       -4.251493    0.471390    0.316888
C       -1.912855   -1.826357    0.013615
H       -4.040964   -2.245055    0.200804
H       -1.345948   -2.739509   -0.072836
Ni       0.687896   -0.038555   -0.175019
C        1.685605   -1.654373   -0.331893
C        2.774916   -0.662979   -0.359147
H        1.449805   -2.172965   -1.262520
H        1.601574   -2.277528    0.560713
H        2.261317    0.437334   -0.322460
H        3.258623   -0.574306   -1.337181
C        3.767130   -0.634280    0.806627
H        3.251781   -0.693162    1.770223
H        4.435231   -1.497154    0.723570
H        4.380137    0.271470    0.793666

28
Ni-B-t_135, G=-955.103582 a.u.
C       -1.875116    0.485910    0.086578
C       -3.255361    0.282917    0.193820
C       -3.775033   -1.010341    0.174233
C       -2.895261   -2.080205    0.046322
C       -1.529035   -1.817204   -0.056001
N       -1.013871   -0.576307   -0.037533
H       -4.844931   -1.173859    0.256905
H       -3.909127    1.143086    0.291033
H       -3.243867   -3.106685    0.024672
H       -0.823380   -2.630687   -0.156138
C       -1.313554    1.831188    0.101537
H       -2.005291    2.663479    0.201821
C        0.862605    3.748421   -0.000982
H        1.546377    3.911460    0.838444
H        1.393768    3.994599   -0.926182
H       -0.005233    4.404418    0.104999
P        0.346608    1.984457   -0.039843
Ni       0.906153   -0.223845   -0.184550
C        1.632874   -1.985558   -0.314160
C        2.874361   -1.184805   -0.344823
H        1.323530   -2.471199   -1.240531
H        1.444517   -2.572888    0.586270
H        2.568668   -0.025242   -0.333798
H        3.376008   -1.212334   -1.317660
C        3.845006   -1.319612    0.833141
H        3.318410   -1.257533    1.790669
H        4.342280   -2.292875    0.779488
H        4.615041   -0.543047    0.809792

24
Ni-B-t_136, G=-972.064892 a.u.
C        1.879678    0.541936    0.095783
C        3.253884    0.295250    0.175233
C        3.716896   -1.020017    0.077404
C        2.788391   -2.039761   -0.096516
C        1.424371   -1.717422   -0.167512
N        0.970124   -0.464779   -0.074935
H        4.778735   -1.236108    0.136174
H        3.943465    1.122121    0.310947
H        3.096065   -3.076684   -0.178357
H        0.681279   -2.496059   -0.303189
C        1.343226    1.884066    0.189461
H        2.039387    2.710500    0.325440
S       -0.271268    2.203947    0.097578
Ni      -0.941309    0.129595   -0.163724
C       -2.800780    0.483179   -0.277962
C       -2.840411   -1.002077   -0.376417
H       -3.046778    1.051830   -1.176114
H       -3.202114    0.927359    0.634975
H       -1.725360   -1.399762   -0.395679
H       -3.170027   -1.348661   -1.361374
C       -3.505042   -1.764552    0.774889
H       -3.133938   -1.421349    1.745885
H       -4.585381   -1.593314    0.745052
H       -3.330546   -2.841837    0.697618

22
Ni-B-t_137, G=-610.610232 a.u.
C        2.020275    0.451137    0.125119
C        3.328063   -0.092519    0.174716
C        3.180723   -1.461097   -0.016502
C        1.789895   -1.701090   -0.175583
N        1.093061   -0.564298   -0.091907
H        4.247867    0.457066    0.330476
H        3.962958   -2.208839   -0.041687
H        1.297049   -2.651864   -0.344630
C        1.471323    1.732210    0.239874
H        2.097475    2.615113    0.411535
O        0.212721    1.916654    0.147736
Ni      -0.683088    0.258962   -0.148951
C       -2.476453    0.857081   -0.230829
C       -2.680487   -0.605987   -0.401225
H       -2.664661    1.493235   -1.096501
H       -2.820134    1.295640    0.707876
H       -1.613497   -1.135921   -0.425520
H       -3.037685   -0.880642   -1.399791
C       -3.433804   -1.350262    0.705978
H       -3.043564   -1.078170    1.692081
H       -4.494433   -1.079300    0.674508
H       -3.355318   -2.437248    0.594460

22
Ni-B-t_138, G=-933.590895 a.u.
C        2.106599    0.207174    0.103844
C        3.342125   -0.511206    0.145396
C        3.024796   -1.845300   -0.017445
C        1.604740   -1.905231   -0.153958
N        1.055250   -0.694981   -0.082995
H        4.323676   -0.074604    0.279065
H        3.701721   -2.689318   -0.039921
H        0.995740   -2.790526   -0.298883
C        1.810333    1.552824    0.210105
H        2.609372    2.277723    0.355490
S        0.208749    2.127952    0.119441
Ni      -0.712632    0.130706   -0.164285
C       -2.521564    0.683882   -0.272638
C       -2.718864   -0.795298   -0.394660
H       -2.740240    1.279669   -1.160293
H       -2.900268    1.142698    0.643183
H       -1.667842   -1.318798   -0.410711
H       -3.097523   -1.092773   -1.378906
C       -3.477025   -1.487792    0.743147
H       -3.068137   -1.196388    1.716336
H       -4.532088   -1.194804    0.718648
H       -3.424284   -2.579322    0.663130

22
Ni-B-t_139, G=-630.825878 a.u.
C        2.090036    0.493337    0.131455
C        3.381723    0.022809    0.179654
C        3.316599   -1.384313   -0.010074
C        1.995732   -1.700399   -0.163739
O        1.225784   -0.576887   -0.081876
H        4.270903    0.619969    0.333020
H        4.144353   -2.078972   -0.030807
H        1.466912   -2.627061   -0.330250
C        1.428861    1.749970    0.237630
H        2.014681    2.658981    0.406647
O        0.184128    1.835258    0.140761
Ni      -0.768410    0.222961   -0.154349
C       -2.530332    0.855428   -0.236744
C       -2.790173   -0.597522   -0.398426
H       -2.651746    1.502256   -1.106409
H       -2.820206    1.322477    0.705907
H       -1.731811   -1.147154   -0.429485
H       -3.146169   -0.856436   -1.400921
C       -3.561027   -1.313343    0.714950
H       -3.162549   -1.060070    1.702216
H       -4.608863   -1.000015    0.679817
H       -3.527824   -2.399662    0.592733

22
Ni-B-t_140, G=-953.791618 a.u.
C       -1.644531   -1.863051    0.011790
C       -2.998848   -1.765038    0.146680
C       -3.307318   -0.380175    0.209821
C       -2.120906    0.316837    0.110214
O       -1.080740   -0.613526   -0.013292
H       -0.959033   -2.691539   -0.075323
H       -3.693427   -2.591768    0.194830
H       -4.287831    0.064549    0.315905
C       -1.752737    1.676488    0.104184
H       -2.558149    2.403322    0.200328
S       -0.186987    2.213314   -0.040026
Ni       0.762723    0.099710   -0.183158
C        1.836001   -1.482393   -0.324896
C        2.872678   -0.440888   -0.358246
H        1.615110   -2.011543   -1.253148
H        1.768595   -2.094811    0.576384
H        2.306949    0.637985   -0.342019
H        3.353375   -0.337660   -1.336462
C        3.852495   -0.342901    0.814107
H        3.334161   -0.418126    1.774834
H        4.569358   -1.167020    0.745128
H        4.411345    0.596639    0.792804

33
Ni-B-t_141, G=-800.819422 a.u.
C       -2.591541    0.903099    0.073979
C       -1.275398   -1.217723    0.030869
C       -2.480371   -1.914902    0.132013
C       -3.708086   -1.207893    0.201551
C       -3.802549    0.168859    0.175982
C       -2.184573    2.223523    0.014833
C       -0.286407    0.964094   -0.089439
H       -2.474127   -2.996913    0.156879
H       -4.622520   -1.791408    0.279388
H       -4.753700    0.684737    0.230700
H       -2.754093    3.138956    0.033200
N       -0.795712    2.219281   -0.082758
N       -1.396727    0.177219    0.006994
C        0.004796    3.429916   -0.168605
H       -0.267228    4.003857   -1.060417
H       -0.151408    4.052858    0.718083
H        1.055653    3.145736   -0.229182
N       -0.003236   -1.628336   -0.049624
C        0.221898   -3.062103   -0.035044
H        1.289884   -3.264410   -0.109852
H       -0.149013   -3.526028    0.893258
H       -0.280047   -3.564046   -0.877965
Ni       1.269535   -0.220890   -0.169978
C        2.927578   -1.170879   -0.253147
C        3.414264    0.232064   -0.292677
H        3.050901   -1.758112   -1.164240
H        3.157622   -1.733941    0.653800
H        2.472490    0.966504   -0.293906
H        3.861174    0.509728   -1.253805
C        4.255126    0.722565    0.890658
H        3.780169    0.454092    1.840069
H        5.244115    0.252567    0.861924
H        4.394469    1.809861    0.873325

37
Ni-B-t_142, G=-840.488278 a.u.
C       -2.575067    1.073353    0.070613
C       -1.390577   -1.076082    0.049072
C       -2.576768   -1.730487    0.148841
C       -3.806386   -0.985352    0.212738
C       -3.815681    0.381033    0.175254
C       -2.133795    2.375890    0.003730
C       -0.270877    1.067149   -0.087432
H       -2.605409   -2.813501    0.180473
H       -4.739028   -1.533229    0.292006
H       -4.740168    0.945386    0.222888
H       -2.682423    3.304508    0.015258
N       -0.752936    2.333675   -0.089846
N       -1.399424    0.303000    0.011627
C        0.078242    3.534197   -0.183812
H       -0.175730    4.092334   -1.088690
H       -0.083110    4.166378    0.693059
H        1.123337    3.230023   -0.225273
N       -0.046703   -1.643669   -0.028418
C        0.235287   -2.448577    1.204594
H       -0.475223   -3.277642    1.296888
H        1.247162   -2.847114    1.135877
H        0.156479   -1.803565    2.081566
C        0.065845   -2.516397   -1.242343
H        1.078901   -2.914917   -1.291353
H       -0.647969   -3.346151   -1.190368
H       -0.134382   -1.920082   -2.134320
Ni       1.276253   -0.111959   -0.165688
C        2.957244   -1.040890   -0.262661
C        3.409143    0.363933   -0.301501
H        3.077671   -1.620799   -1.178888
H        3.206916   -1.603333    0.639257
H        2.429837    1.075342   -0.300806
H        3.821912    0.660935   -1.271102
C        4.232096    0.891824    0.877662
H        3.780589    0.608672    1.833854
H        5.237447    0.461262    0.835936
H        4.329308    1.981756    0.850949

29
Ni-B-t_143, G=-781.426342 a.u.
C       -2.582673    0.673944    0.081919
C       -1.193645   -1.404365    0.017933
C       -2.361128   -2.144694    0.115395
C       -3.617301   -1.482638    0.194381
C       -3.762460   -0.111330    0.180691
C       -2.217477    2.007082    0.032207
C       -0.278536    0.809624   -0.086370
H       -2.294066   -3.225600    0.129108
H       -4.509507   -2.099499    0.269511
H       -4.733686    0.365249    0.242284
H       -2.814039    2.905033    0.059377
N       -0.828743    2.046240   -0.068479
N       -1.365034   -0.013632    0.006301
C       -0.064342    3.281381   -0.147087
H       -0.353792    3.851881   -1.035425
H       -0.239005    3.893398    0.743552
H        0.994139    3.027583   -0.209456
O        0.032144   -1.802425   -0.064507
Ni       1.282584   -0.376427   -0.179753
C        2.886194   -1.411707   -0.272572
C        3.439243   -0.041879   -0.297083
H        2.938115   -1.997182   -1.190186
H        3.047350   -1.999160    0.632201
H        2.522285    0.743805   -0.297821
H        3.896163    0.230860   -1.254772
C        4.287456    0.407431    0.896721
H        3.799139    0.142081    1.840014
H        5.260651   -0.094058    0.866101
H        4.461186    1.489609    0.893095

37
Ni-B-t_144, G=-1127.133926 a.u.
C       -2.595917    1.290909    0.066205
C       -1.583259   -0.949847    0.062450
C       -2.826276   -1.497316    0.164578
C       -3.995527   -0.662108    0.220724
C       -3.888139    0.699618    0.172952
C       -2.073896    2.562129   -0.007247
C       -0.297574    1.132934   -0.087116
H       -2.939794   -2.575707    0.203941
H       -4.970934   -1.129601    0.301867
H       -4.761863    1.340774    0.214198
H       -2.562500    3.523881   -0.001931
N       -0.701520    2.430131   -0.097566
N       -1.479080    0.438770    0.014504
C        0.198634    3.578783   -0.197342
H       -0.017100    4.142083   -1.109007
H        0.068858    4.227706    0.672563
H        1.224814    3.215644   -0.229162
C        0.208300   -2.805202    1.451727
H       -0.597405   -3.545844    1.471748
H        1.170194   -3.326757    1.431551
H        0.161924   -2.196012    2.358397
C        0.007246   -2.883063   -1.459044
H        0.964932   -3.405880   -1.543738
H       -0.790712   -3.620836   -1.328570
H       -0.165684   -2.322467   -2.381617
P        0.084115   -1.724474   -0.031987
Ni       1.325150    0.043886   -0.170806
C        3.017446   -0.853629   -0.266996
C        3.474136    0.566554   -0.298035
H        3.162658   -1.427779   -1.183258
H        3.286663   -1.418546    0.627613
H        2.528943    1.279818   -0.315817
H        3.925679    0.840103   -1.257234
C        4.299078    1.058149    0.896794
H        3.812858    0.803527    1.844332
H        5.284358    0.581955    0.883141
H        4.446864    2.142471    0.866888

29
Ni-B-t_145, G=-1104.410078 a.u.
C       -2.568538    0.944786    0.065957
C       -1.500587   -1.289390    0.045301
C       -2.753952   -1.848538    0.144242
C       -3.918314   -1.028631    0.204406
C       -3.850943    0.342708    0.167526
C       -2.053066    2.221907    0.000782
C       -0.266114    0.801415   -0.087844
H       -2.843058   -2.928161    0.175339
H       -4.887747   -1.513156    0.281884
H       -4.736920    0.965812    0.213174
H       -2.545058    3.181598    0.011698
N       -0.675073    2.096414   -0.090400
N       -1.443075    0.103271    0.009015
C        0.223160    3.237829   -0.179684
H        0.000348    3.825724   -1.075661
H        0.114702    3.874498    0.703998
H        1.246824    2.868205   -0.235389
S        0.040881   -2.104411   -0.042532
Ni       1.318923   -0.316203   -0.171659
C        2.982094   -1.266438   -0.259864
C        3.479851    0.135834   -0.284495
H        3.098922   -1.845593   -1.175895
H        3.204555   -1.841373    0.640293
H        2.550719    0.876387   -0.296186
H        3.946409    0.409897   -1.237423
C        4.311767    0.601486    0.915129
H        3.816945    0.336013    1.855215
H        5.291963    0.112802    0.899874
H        4.472338    1.686011    0.907008

33
Ni-B-t_146, G=-1144.062257 a.u.
C       -2.575218    1.111404    0.094617
C       -1.560303   -1.100452   -0.162738
C       -2.794559   -1.671376   -0.157627
C       -3.965022   -0.852679    0.002699
C       -3.863671    0.505418    0.124028
C       -2.057096    2.384456    0.168974
C       -0.274126    0.982261   -0.061702
H       -2.894070   -2.744260   -0.279860
H       -4.938105   -1.331300    0.016118
H       -4.741001    1.132824    0.236112
H       -2.551006    3.337268    0.278573
N       -0.684039    2.269559    0.073627
N       -1.449448    0.276384   -0.043059
C        0.212946    3.425797    0.090179
H        0.077917    4.016713   -0.819724
H       -0.002706    4.045031    0.964104
H        1.240434    3.068904    0.144316
S        0.016010   -1.926616   -0.387641
C        0.198354   -2.806556    1.222047
H       -0.577547   -3.570518    1.294089
H        1.180107   -3.284154    1.197213
H        0.137368   -2.107207    2.056331
Ni       1.322150   -0.123330   -0.274097
C        3.008702   -1.030052   -0.472310
C        3.457101    0.375097   -0.379829
H        3.101437   -1.522526   -1.440370
H        3.258132   -1.678028    0.370266
H        2.483671    1.081556   -0.306059
H        3.866857    0.757416   -1.320254
C        4.292689    0.780976    0.838576
H        3.843886    0.414594    1.767460
H        5.293833    0.347737    0.751014
H        4.400060    1.867700    0.912184

28
Ni-B-t_147, G=-1148.934530 a.u.
C       -3.835189   -1.329441    0.196130
C       -2.514511   -1.783092    0.137750
C       -1.366367   -1.004382    0.037368
C       -4.345417   -0.025035    0.170846
C       -1.218646    0.376788   -0.029650
C       -3.658324    1.184706    0.079030
C       -2.278888    1.393063   -0.010883
H       -4.579328   -2.118155    0.273126
H       -2.368973   -2.858531    0.174498
H       -5.427454    0.052195    0.231079
H       -4.270448    2.084028    0.076557
C       -0.246127    2.330191   -0.171167
H        0.580631    3.024363   -0.250342
C       -1.598711    2.627028   -0.104046
H       -2.048646    3.610134   -0.119963
N       -0.007863    0.983614   -0.126968
Cl       0.179165   -1.901645   -0.016264
Ni       1.591391   -0.128548   -0.176726
C        3.263739   -1.049118   -0.241151
C        3.723624    0.350704   -0.282575
H        3.351586   -1.640334   -1.153626
H        3.457867   -1.612776    0.673164
H        2.741681    1.056706   -0.313068
H        4.151722    0.637092   -1.248640
C        4.519792    0.888428    0.909928
H        4.050506    0.611871    1.859054
H        5.526190    0.458854    0.888915
H        4.615110    1.977524    0.873354

28
Ni-B-t_148, G=-1148.970666 a.u.
C       -2.517999   -1.988635    0.157477
C       -1.375585   -1.235035    0.052564
C       -1.388771    0.178046   -0.004716
C       -2.661324    0.825688    0.050550
C       -3.841277    0.043450    0.159205
C       -3.770606   -1.330250    0.211367
H       -2.464009   -3.071459    0.198338
C       -2.675517    2.241837   -0.007682
H       -4.801585    0.548398    0.200249
H       -4.673683   -1.925681    0.294231
C       -1.490014    2.933932   -0.113596
C       -0.281119    2.214535   -0.161722
H       -3.626215    2.765969    0.031904
H       -1.466386    4.016818   -0.160755
H        0.662594    2.743014   -0.245409
N       -0.214469    0.884686   -0.110001
Cl       0.211077   -2.034826   -0.018065
Ni       1.460120   -0.172141   -0.175564
C        3.183969   -0.989309   -0.257749
C        3.566607    0.435067   -0.291331
H        3.296145   -1.567969   -1.175464
H        3.414396   -1.548552    0.650655
H        2.547460    1.080082   -0.312185
H        3.974138    0.749803   -1.257504
C        4.339857    1.004924    0.901287
H        3.890187    0.698688    1.850796
H        5.366508    0.626937    0.872890
H        4.380729    2.097632    0.871237

28
Ni-B-t_149, G=-788.567689 a.u.
C       -3.592598   -1.630816    0.183630
C       -2.237212   -1.963177    0.108735
C       -1.194459   -1.059934    0.015516
C       -4.218828   -0.374178    0.183715
C       -1.174588    0.322475   -0.028281
C       -3.657849    0.901556    0.108344
C       -2.304284    1.246208    0.012792
H       -4.264663   -2.482142    0.252244
H       -1.962795   -3.013791    0.123786
H       -5.302707   -0.402484    0.252549
H       -4.358849    1.733235    0.125803
C       -0.339713    2.330175   -0.144873
H        0.433955    3.083750   -0.217883
C       -1.713287    2.527092   -0.065247
H       -2.230169    3.476804   -0.063554
N       -0.005715    1.004775   -0.122949
F        0.081565   -1.610318   -0.048270
Ni       1.555645   -0.166181   -0.186800
C        3.119355   -1.246978   -0.254738
C        3.721597    0.090845   -0.284316
H        3.128604   -1.837330   -1.172450
H        3.230710   -1.834808    0.658639
H        2.797350    0.895338   -0.309784
H        4.168050    0.352182   -1.249117
C        4.555407    0.551404    0.913348
H        4.065567    0.301284    1.859262
H        5.524268    0.042801    0.885086
H        4.737314    1.629645    0.889139

28
Ni-B-t_150, G=-788.602674 a.u.
C       -2.201569   -2.202137    0.133803
C       -1.172069   -1.313588    0.033157
C       -1.331468    0.082134   -0.005065
C       -2.656501    0.598631    0.066268
C       -3.741529   -0.313061    0.171851
C       -3.517494   -1.673181    0.204418
H       -2.015044   -3.270257    0.158336
C       -2.789694    2.010179    0.024942
H       -4.752975    0.077486    0.226441
H       -4.351861   -2.361713    0.284921
C       -1.664178    2.799477   -0.079813
C       -0.392398    2.193103   -0.144471
H       -3.778803    2.456341    0.076069
H       -1.735952    3.880828   -0.113852
H        0.502846    2.800555   -0.227532
N       -0.217005    0.874988   -0.108862
F        0.147010   -1.757646   -0.041177
Ni       1.434243   -0.216194   -0.184382
C        3.076552   -1.170231   -0.266399
C        3.577743    0.209307   -0.296839
H        3.119682   -1.756431   -1.185594
H        3.235273   -1.750241    0.644742
H        2.594683    0.938780   -0.314164
H        3.997292    0.504344   -1.263976
C        4.383792    0.726672    0.896583
H        3.919368    0.440954    1.845227
H        5.385891    0.287826    0.861303
H        4.489628    1.815033    0.872803

30
Ni-B-t_151, G=-744.666146 a.u.
C       -2.562024    1.789960    0.075211
C       -1.280337    1.090928   -0.008494
C       -3.709799    1.059574    0.163388
C       -1.368570   -0.353522    0.011653
C       -2.581238   -1.111951    0.104355
C       -3.747259   -0.402477    0.179960
C       -2.136139   -2.499339    0.085336
H       -2.756018   -3.383442    0.137222
C       -0.774927   -2.460675   -0.011661
H       -4.660770    1.579561    0.225650
H       -4.715708   -0.890129    0.252760
H       -0.069352   -3.277771   -0.054637
N       -0.306253   -1.124319   -0.056783
H       -2.605358    2.872316    0.067986
C        0.265904    2.953824   -0.137922
H        0.941407    3.178833    0.695702
H        0.813857    3.159763   -1.064913
H       -0.604789    3.611178   -0.082028
N       -0.057133    1.537709   -0.099423
Ni       1.250122   -0.035751   -0.180453
C        2.637307   -1.313295   -0.274021
C        3.447533   -0.068692   -0.304384
H        2.576686   -1.898236   -1.192718
H        2.698859   -1.923319    0.629050
H        2.694131    0.855932   -0.304098
H        3.931741    0.100392   -1.271507
C        4.380729    0.204418    0.879994
H        3.864517    0.059313    1.834288
H        5.223727   -0.492134    0.840618
H        4.780280    1.222525    0.852262

32
Ni-B-t_152, G=-783.599578 a.u.
C        3.577779    1.454647    0.189306
C        2.245096    1.799339    0.118891
C        1.089409    0.953814    0.015369
C        4.240635    0.198061    0.183865
C        1.198116   -0.479006   -0.031175
C        3.681044   -1.057690    0.101872
C        2.309950   -1.378190    0.004165
H        4.251968    2.307414    0.263225
H        5.324812    0.245184    0.253409
H        4.367862   -1.903081    0.113017
C        0.365206   -2.505055   -0.160682
H       -0.409176   -3.258362   -0.238321
C        1.733836   -2.681679   -0.081554
H        2.272829   -3.620330   -0.083620
N        0.040236   -1.173416   -0.130151
N       -0.162767    1.416561   -0.045872
C       -0.415261    2.848702   -0.011053
H       -0.052077    3.308546    0.920458
H        0.062752    3.371636   -0.853088
H       -1.488022    3.023387   -0.074409
H        2.044824    2.865071    0.146057
Ni      -1.468207    0.045635   -0.176459
C       -3.119208    0.974484   -0.233355
C       -3.614937   -0.434288   -0.290235
H       -3.265042    1.574267   -1.134069
H       -3.360283    1.524058    0.680125
H       -2.686027   -1.161219   -0.307326
H       -4.072735   -0.689426   -1.252410
C       -4.457803   -0.930293    0.889747
H       -3.973303   -0.688142    1.841468
H       -5.438086   -0.441878    0.874697
H       -4.615958   -2.014006    0.852840

32
Ni-B-t_153, G=-783.619343 a.u.
C       -2.202598   -2.049793    0.140243
C       -1.088383   -1.194259    0.032341
C       -1.369061    0.222054   -0.005426
C       -2.698656    0.734657    0.062037
C       -3.780646   -0.173009    0.169879
C       -3.508279   -1.530392    0.205940
H       -2.059066   -3.123705    0.173409
C       -2.834571    2.144833    0.014431
H       -4.798007    0.202612    0.222219
H       -4.334838   -2.232964    0.288657
C       -1.719140    2.950576   -0.092377
C       -0.445588    2.354826   -0.153221
H       -3.829020    2.582402    0.062954
H       -1.806025    4.031839   -0.130337
H        0.451998    2.960199   -0.237882
N       -0.279669    1.034634   -0.110626
N        0.214704   -1.545928   -0.040595
C        0.543285   -2.955372   -0.009078
H        0.082003   -3.505035   -0.846861
H        1.623472   -3.084737   -0.078368
H        0.203515   -3.437550    0.923104
Ni       1.358565   -0.073689   -0.173340
C        3.075308   -0.857794   -0.247659
C        3.469034    0.585180   -0.304111
H        3.253603   -1.443722   -1.151102
H        3.360675   -1.391420    0.661995
H        2.490688    1.236868   -0.308872
H        3.900198    0.873723   -1.269285
C        4.288044    1.132555    0.869882
H        3.829989    0.854925    1.825044
H        5.298184    0.709957    0.844103
H        4.375069    2.224563    0.835992

36
Ni-B-t_154, G=-823.255192 a.u.
C       -3.671259   -1.313990    0.206410
C       -2.320499   -1.664874    0.139123
C       -1.203402   -0.830825    0.032384
C       -4.290260   -0.056501    0.186854
C       -1.220572    0.559785   -0.029908
C       -3.704056    1.203493    0.092466
C       -2.342963    1.506205   -0.005209
H       -4.352438   -2.157732    0.286954
H       -2.125487   -2.732158    0.175496
H       -5.374657   -0.070124    0.254287
H       -4.382489    2.054005    0.094673
N       -0.054370    1.246886   -0.133105
C       -0.372121    2.571342   -0.175775
H        0.407478    3.318191   -0.258745
N        0.154299   -1.425736   -0.025148
C        0.427553   -2.210491    1.221577
H        0.337048   -1.553113    2.088308
H       -0.270807   -3.048443    1.325932
H        1.443619   -2.600602    1.167565
C        0.277794   -2.312717   -1.226572
H        0.081063   -1.728552   -2.127453
H        1.294358   -2.703660   -1.263523
H       -0.425250   -3.151728   -1.175862
C       -1.744592    2.780099   -0.101307
H       -2.255624    3.732986   -0.114493
Ni       1.479628    0.068425   -0.173803
C        3.158196   -0.823306   -0.236590
C        3.606601    0.591780   -0.299584
H        3.305740   -1.419930   -1.138762
H        3.417591   -1.365003    0.675952
H        2.637506    1.287807   -0.319022
H        4.032237    0.863741   -1.271009
C        4.427853    1.135757    0.874180
H        3.966824    0.878663    1.833256
H        5.428656    0.693594    0.848684
H        4.535916    2.223549    0.823728

36
Ni-B-t_155, G=-823.295119 a.u.
C       -2.280857   -1.914739    0.160127
C       -1.192590   -1.074018    0.049232
C       -1.393073    0.326519   -0.002836
C       -2.712368    0.863083    0.058696
C       -3.809452   -0.028621    0.172712
C       -3.593365   -1.387815    0.222069
H       -2.147433   -2.991094    0.201365
C       -2.846343    2.273781    0.000915
H       -4.816620    0.374655    0.220063
H       -4.431538   -2.071466    0.309210
C       -1.722946    3.062890   -0.110556
C       -0.455256    2.448459   -0.164938
H       -3.836851    2.717888    0.045143
H       -1.792130    4.143963   -0.157410
H        0.443172    3.051136   -0.252949
N       -0.287151    1.131003   -0.113347
N        0.198762   -1.556544   -0.020596
C        0.541093   -2.322899    1.219918
H       -0.106280   -3.200817    1.324787
H        1.578772   -2.650621    1.157042
H        0.414375   -1.676604    2.090292
C        0.380399   -2.432929   -1.221709
H        1.419332   -2.759836   -1.265885
H       -0.270160   -3.312731   -1.161923
H        0.137513   -1.866184   -2.122315
Ni       1.351136    0.048855   -0.172109
C        3.098801   -0.691275   -0.256130
C        3.432394    0.756533   -0.313154
H        3.282839   -1.268641   -1.163770
H        3.406886   -1.216734    0.650401
H        2.410238    1.366407   -0.320596
H        3.827855    1.066511   -1.285987
C        4.218214    1.355502    0.858045
H        3.785420    1.059346    1.819016
H        5.249251    0.990278    0.823226
H        4.244368    2.448574    0.812588

26
Ni-B-t_156, G=-725.246379 a.u.
C        2.507634   -1.996319    0.011708
C        1.235068   -1.266697   -0.053300
C        3.661297   -1.281226    0.120807
C        1.348933    0.172637    0.007720
C        2.558411    0.915587    0.121535
C        3.716049    0.190598    0.178413
C        2.113157    2.309495    0.139730
H        2.733487    3.192070    0.216287
C        0.749070    2.278477    0.040245
H        4.609660   -1.807643    0.169712
H        4.691927    0.660836    0.265596
H        0.046287    3.098587    0.018868
N        0.281815    0.945868   -0.041190
H        2.498612   -3.080147   -0.028660
O        0.087784   -1.752057   -0.154268
Ni      -1.264433   -0.144944   -0.196657
C       -2.706990    1.057713   -0.259039
C       -3.460025   -0.226446   -0.320879
H       -2.671163    1.667268   -1.163312
H       -2.793772    1.641694    0.659352
H       -2.675571   -1.110389   -0.352489
H       -3.941874   -0.383398   -1.291390
C       -4.376890   -0.568313    0.859106
H       -3.861356   -0.435872    1.815511
H       -5.245253    0.097227    0.843746
H       -4.736110   -1.599455    0.799368

28
Ni-B-t_157, G=-764.205162 a.u.
C       -3.466894   -1.690715    0.181887
C       -2.121548   -1.983233    0.104198
C       -1.017993   -1.081895    0.004979
C       -4.165176   -0.453465    0.188328
C       -1.163776    0.334092   -0.028850
C       -3.657009    0.827306    0.115736
C       -2.301319    1.206021    0.016842
H       -4.113709   -2.564260    0.250655
H       -1.832110   -3.030950    0.117857
H       -5.247074   -0.536943    0.260486
H       -4.380180    1.641395    0.136710
C       -0.378802    2.371603   -0.143792
H        0.373427    3.147758   -0.216985
C       -1.756523    2.517869   -0.059626
H       -2.312575    3.446498   -0.053143
O        0.184165   -1.556187   -0.058693
N       -0.016568    1.055363   -0.125375
Ni       1.484617   -0.197079   -0.184285
C        3.059413   -1.243275   -0.248347
C        3.651226    0.121160   -0.290623
H        3.125475   -1.845012   -1.155471
H        3.223611   -1.821031    0.663067
H        2.766296    0.916544   -0.310465
H        4.126838    0.358252   -1.248744
C        4.509869    0.556721    0.901290
H        4.004865    0.330790    1.846128
H        5.460993    0.013941    0.887117
H        4.728741    1.630043    0.877806

28
Ni-B-t_158, G=-764.226142 a.u.
C       -2.090502   -2.221758    0.130842
C       -1.011952   -1.337505    0.023802
C       -1.320195    0.065766   -0.005699
C       -2.658971    0.551557    0.069699
C       -3.714590   -0.385672    0.176961
C       -3.411608   -1.737323    0.204966
H       -1.889081   -3.288122    0.155436
C       -2.820992    1.959807    0.030014
H       -4.741473   -0.037217    0.235614
H       -4.221191   -2.458863    0.287303
C       -1.718362    2.782309   -0.076681
C       -0.431323    2.209337   -0.145682
H       -3.821734    2.382077    0.084424
H       -1.822652    3.862128   -0.108612
H        0.453520    2.833586   -0.230566
N       -0.238809    0.895753   -0.111262
O        0.244085   -1.710465   -0.050284
Ni       1.381123   -0.250062   -0.180964
C        3.037255   -1.151663   -0.257507
C        3.522226    0.256927   -0.303928
H        3.142574   -1.746585   -1.165049
H        3.252760   -1.714697    0.652077
H        2.579456    0.975551   -0.315730
H        3.972956    0.527966   -1.265241
C        4.356334    0.753155    0.881641
H        3.875688    0.491603    1.830051
H        5.343220    0.278839    0.860778
H        4.499573    1.839305    0.857043

32
Ni-B-t_159, G=-803.837250 a.u.
C        3.637528    1.410169    0.190690
C        2.289662    1.773064    0.122079
C        1.184549    0.926519    0.022201
C        4.257944    0.153318    0.180652
C        1.194163   -0.472801   -0.030325
C        3.672049   -1.106728    0.096540
C        2.309997   -1.409842    0.001627
H        4.319342    2.253869    0.264639
H        5.342090    0.169794    0.247537
H        4.349981   -1.957512    0.105174
O       -0.107122    1.428903   -0.037743
N        0.025971   -1.151738   -0.128318
C        0.340991   -2.482749   -0.161198
H       -0.441459   -3.226603   -0.238703
C        1.709000   -2.689073   -0.085118
H        2.222775   -3.640442   -0.090859
C       -0.334842    2.863339   -0.008774
H        0.152260    3.330667   -0.867620
H       -1.411562    2.987266   -0.074133
H        0.036750    3.276033    0.931914
H        2.098703    2.838840    0.151187
Ni      -1.515687    0.021691   -0.178908
C       -3.155713    0.987709   -0.240437
C       -3.655395   -0.399660   -0.285487
H       -3.248745    1.581200   -1.152002
H       -3.352875    1.550153    0.675122
H       -2.691364   -1.132615   -0.310319
H       -4.086181   -0.676237   -1.253122
C       -4.469980   -0.920199    0.901943
H       -3.998515   -0.655392    1.853409
H       -5.465902   -0.466957    0.876084
H       -4.590608   -2.006858    0.864924

32
Ni-B-t_160, G=-803.822496 a.u.
C       -3.723992   -0.948159    0.161400
C       -2.336205   -1.279067    0.078373
C       -1.266014   -0.405542   -0.000805
C       -4.248700    0.311974    0.176810
C       -1.074082    1.020331   -0.033449
C       -3.560510    1.569376    0.115216
C       -2.230809    1.886956    0.026654
H       -4.412827   -1.786632    0.216636
H       -5.330451    0.386120    0.244165
H       -4.223649    2.431064    0.144490
O       -0.096659   -1.139875   -0.064656
N        0.177733    1.430492   -0.118437
H       -2.007890    2.947508   -0.003053
C        0.471835    2.864186   -0.159698
H        1.550449    3.004097   -0.230762
H        0.011236    3.347425   -1.030859
H        0.124294    3.375408    0.747222
C       -0.430196   -2.484927   -0.026011
C       -1.770535   -2.611316    0.060467
H       -2.323144   -3.539304    0.107659
H        0.399830   -3.171334   -0.069624
Ni       1.503543   -0.017503   -0.181913
C        2.939228   -1.270931   -0.254537
C        3.687275    0.000428   -0.277235
H        2.918627   -1.857251   -1.174729
H        3.018341   -1.873384    0.652904
H        2.874712    0.897895   -0.291192
H        4.165921    0.206685   -1.239932
C        4.580105    0.342206    0.918825
H        4.064142    0.155657    1.865737
H        5.473762   -0.288865    0.886726
H        4.902181    1.387472    0.898441

32
Ni-B-t_161, G=-803.873898 a.u.
C       -2.250572   -2.018894    0.142953
C       -1.176629   -1.166283    0.038005
C       -1.362921    0.239307   -0.005895
C       -2.680501    0.772214    0.059761
C       -3.779651   -0.120466    0.168257
C       -3.561084   -1.477933    0.208027
H       -2.120452   -3.093656    0.177193
C       -2.805122    2.183646    0.010821
H       -4.786625    0.281614    0.218662
H       -4.398969   -2.162401    0.290719
C       -1.677291    2.968832   -0.096140
C       -0.411874    2.352584   -0.155152
H       -3.792872    2.633399    0.058071
H       -1.743466    4.050386   -0.135981
H        0.488858    2.951756   -0.239948
N       -0.250249    1.032719   -0.111821
C        0.451141   -2.979138   -0.007885
H       -0.025607   -3.465826   -0.862486
H        1.531645   -3.063165   -0.079041
H        0.097253   -3.406869    0.933558
O        0.155395   -1.561471   -0.034191
Ni       1.394137   -0.052572   -0.176364
C        3.103501   -0.883155   -0.254198
C        3.499026    0.538140   -0.297393
H        3.227967   -1.465654   -1.168756
H        3.344352   -1.433464    0.657923
H        2.481971    1.191864   -0.310927
H        3.900557    0.848607   -1.267325
C        4.283781    1.111658    0.885687
H        3.840306    0.811045    1.839958
H        5.308849    0.729824    0.850409
H        4.328161    2.204206    0.851343

30
Ni-B-t_162, G=-1031.271841 a.u.
C       -2.954120    1.338878    0.109669
C       -1.580979    0.905318    0.022162
C       -3.963838    0.414873    0.179425
C       -1.358723   -0.520220    0.012479
C       -2.426899   -1.481602    0.086554
C       -3.714237   -1.006529    0.169038
C       -1.773657   -2.770633    0.047728
H       -2.245096   -3.742707    0.081970
C       -0.433672   -2.512207   -0.042353
H       -4.993025    0.752904    0.245365
H       -4.562008   -1.684156    0.227319
H        0.387803   -3.211942   -0.095164
N       -0.176219   -1.130969   -0.064306
H       -3.186994    2.398153    0.120677
C       -0.346745    3.581627   -0.073636
H       -1.398621    3.862908    0.012077
H        0.213694    4.016906    0.761708
H        0.064162    3.996076   -1.001667
P       -0.108144    1.763105   -0.072599
Ni       1.378560   -0.034315   -0.178641
C        2.716995   -1.374242   -0.288712
C        3.571518   -0.163566   -0.305897
H        2.611608   -1.939761   -1.214906
H        2.734873   -1.990225    0.611588
H        2.858617    0.794948   -0.304287
H        4.064156   -0.007728   -1.271143
C        4.507473    0.063514    0.886352
H        3.979911   -0.068210    1.836307
H        5.324079   -0.663661    0.846557
H        4.944155    1.066267    0.867815

36
Ni-B-t_163, G=-1109.898638 a.u.
C        3.881238    1.081924    0.213187
C        2.551237    1.508849    0.151338
C        1.384546    0.743032    0.042370
C        4.414748   -0.213567    0.183895
C        1.303609   -0.650433   -0.029162
C        3.749048   -1.434003    0.083894
C        2.373061   -1.661747   -0.012095
H        4.615177    1.880231    0.296893
H        2.417940    2.587530    0.194673
H        5.497985   -0.273238    0.247963
H        4.376368   -2.323081    0.079659
N        0.096363   -1.285083   -0.134319
C        0.354459   -2.623359   -0.183615
H       -0.460201   -3.331672   -0.268820
C       -0.411642    2.587253    1.477399
H       -0.355195    1.963020    2.373379
H        0.385090    3.337320    1.507461
H       -1.378443    3.100256    1.473806
C       -0.232682    2.716354   -1.432566
H       -0.064725    2.172907   -2.366416
H       -1.195149    3.232891   -1.501474
H        0.558441    3.461048   -1.299008
C        1.713626   -2.902942   -0.113108
H        2.174867   -3.880887   -0.132191
P       -0.297807    1.531496   -0.025746
Ni      -1.537295   -0.223690   -0.184087
C       -3.248239    0.592309   -0.250262
C       -3.670207   -0.846040   -0.298521
H       -3.425844    1.175526   -1.155670
H       -3.532297    1.135980    0.653470
H       -2.715758   -1.526123   -0.337475
H       -4.129683   -1.110349   -1.256582
C       -4.475325   -1.369153    0.896733
H       -3.983030   -1.122939    1.843420
H       -5.467828   -0.907993    0.900986
H       -4.605758   -2.454827    0.849857

36
Ni-B-t_164, G=-1109.937340 a.u.
C       -2.519529   -1.763182    0.173536
C       -1.375568   -0.992507    0.060274
C       -1.489019    0.426618   -0.000289
C       -2.779348    1.034180    0.055843
C       -3.926260    0.205256    0.172058
C       -3.799910   -1.164831    0.229903
H       -2.446871   -2.846625    0.220748
C       -2.856254    2.448318   -0.007749
H       -4.906451    0.671585    0.214516
H       -4.680614   -1.792733    0.318765
C       -1.701059    3.187309   -0.120463
C       -0.464326    2.514639   -0.169643
H       -3.828002    2.932618    0.033156
H       -1.720033    4.270189   -0.172128
H        0.456885    3.081599   -0.258480
N       -0.342708    1.190130   -0.112999
C        0.389915   -2.813349   -1.439278
H        0.170532   -2.281786   -2.369153
H        1.393835   -3.242927   -1.511733
H       -0.333348   -3.624877   -1.308928
P        0.335120   -1.639662   -0.024016
C        0.581348   -2.685426    1.469006
H       -0.147891   -3.501248    1.505462
H        1.588585   -3.112730    1.446925
H        0.481973   -2.073770    2.369762
Ni       1.390679    0.227091   -0.181377
C        3.157701   -0.448756   -0.267426
C        3.480813    1.017882   -0.311237
H        3.369385   -1.012888   -1.177624
H        3.490652   -0.975622    0.629531
H        2.483845    1.625653   -0.339835
H        3.916584    1.315029   -1.270828
C        4.259971    1.584950    0.881156
H        3.790182    1.305373    1.830061
H        5.278770    1.185299    0.877528
H        4.324272    2.676730    0.837880

26
Ni-B-t_165, G=-1048.224587 a.u.
C        2.820560   -1.698362    0.078991
C        1.473354   -1.152546   -0.005309
C        3.891868   -0.856038    0.166447
C        1.379048    0.271324    0.011510
C        2.500215    1.152041    0.102639
C        3.749988    0.593838    0.179809
C        1.922953    2.487100    0.083514
H        2.452362    3.428824    0.134837
C        0.564517    2.313514   -0.013087
H        4.894103   -1.267767    0.228916
H        4.646618    1.203841    0.251180
H       -0.213592    3.061513   -0.055511
N        0.234754    0.955290   -0.056676
H        2.949479   -2.775331    0.070421
S        0.068774   -2.056075   -0.117871
Ni      -1.325061   -0.101705   -0.187720
C       -2.693297    1.208334   -0.265866
C       -3.521545   -0.021579   -0.305172
H       -2.609427    1.795634   -1.181173
H       -2.727447    1.806830    0.646184
H       -2.787122   -0.961533   -0.324773
H       -4.011663   -0.170360   -1.272759
C       -4.449075   -0.296516    0.883703
H       -3.923392   -0.173543    1.835789
H       -5.282570    0.411945    0.859452
H       -4.860834   -1.308788    0.843212

28
Ni-B-t_166, G=-1087.184805 a.u.
C       -3.781649   -1.371129    0.199355
C       -2.467238   -1.800879    0.137235
C       -1.271695   -1.045139    0.032390
C       -4.334214   -0.070280    0.178326
C       -1.227768    0.368270   -0.029385
C       -3.673641    1.139788    0.087114
C       -2.286782    1.357811   -0.006639
H       -4.515064   -2.172059    0.277734
H       -2.319542   -2.877555    0.173351
H       -5.418783   -0.022675    0.242433
H       -4.293707    2.034986    0.087108
C       -0.272069    2.337556   -0.171584
H        0.547635    3.041123   -0.251928
C       -1.629249    2.610917   -0.100045
H       -2.100681    3.584897   -0.112593
N       -0.024543    0.995790   -0.129586
S        0.245956   -1.897222   -0.025374
Ni       1.546181   -0.142117   -0.178552
C        3.215781   -1.038856   -0.239673
C        3.704757    0.376335   -0.285634
H        3.360071   -1.631831   -1.144036
H        3.455793   -1.595830    0.668343
H        2.780041    1.098027   -0.318397
H        4.182304    0.629386   -1.238927
C        4.529807    0.860484    0.911782
H        4.025362    0.618791    1.853259
H        5.506501    0.364663    0.915138
H        4.697265    1.943114    0.881615

28
Ni-B-t_167, G=-1087.210939 a.u.
C       -2.476758   -2.006280    0.157792
C       -1.297092   -1.276192    0.049062
C       -1.399848    0.149445   -0.003104
C       -2.676475    0.793067    0.054710
C       -3.847562    0.002813    0.165178
C       -3.734825   -1.371698    0.214873
H       -2.421557   -3.090155    0.198972
C       -2.700881    2.208166   -0.002631
H       -4.816756    0.491469    0.209029
H       -4.628555   -1.984443    0.299571
C       -1.523330    2.913876   -0.110449
C       -0.308331    2.203578   -0.161553
H       -3.657398    2.723626    0.039395
H       -1.511437    3.997845   -0.156625
H        0.634562    2.735392   -0.246695
N       -0.238789    0.876645   -0.110507
S        0.288558   -2.036137   -0.025583
Ni       1.420554   -0.187194   -0.176584
C        3.142382   -0.969167   -0.255711
C        3.556846    0.473052   -0.296600
H        3.313721   -1.547537   -1.164439
H        3.421451   -1.516932    0.646352
H        2.597295    1.138586   -0.318798
H        4.017001    0.753418   -1.251012
C        4.366209    0.987804    0.898713
H        3.878953    0.717588    1.841553
H        5.364156    0.536359    0.894028
H        4.485635    2.077106    0.874212

32
Ni-B-t_168, G=-1126.829663 a.u.
C       -3.840439   -1.237039   -0.017279
C       -2.513973   -1.653750   -0.158531
C       -1.356101   -0.871119   -0.161501
C       -4.372227    0.050905    0.131123
C       -1.259997    0.516414   -0.054852
C       -3.706428    1.274810    0.173854
C       -2.331578    1.513154    0.089769
H       -4.573607   -2.039787   -0.038147
H       -2.370604   -2.722996   -0.291644
H       -5.454376    0.101091    0.216047
H       -4.332337    2.157552    0.286788
C       -0.312784    2.490084    0.031986
H        0.503196    3.201710    0.032681
C       -1.670547    2.758303    0.139873
H       -2.132390    3.730387    0.245438
N       -0.056906    1.153565   -0.082995
S        0.237022   -1.709277   -0.416181
C        0.405555   -2.661570    1.150550
H        1.383577   -3.145280    1.105865
H        0.350521   -1.999193    2.015079
H       -0.373627   -3.424883    1.192574
Ni       1.544413    0.065416   -0.267952
C        3.242127   -0.779939   -0.433076
C        3.668762    0.640120   -0.326049
H        3.374480   -1.266684   -1.400071
H        3.497401   -1.425797    0.410001
H        2.695335    1.321463   -0.268865
H        4.096772    1.024921   -1.257343
C        4.482533    1.044482    0.908075
H        4.017768    0.675895    1.828255
H        5.485806    0.613154    0.837366
H        4.585088    2.131134    0.984859

32
Ni-B-t_169, G=-1126.867833 a.u.
C       -2.508431   -1.878134   -0.194398
C       -1.359458   -1.113058   -0.166815
C       -1.433694    0.300452   -0.045472
C       -2.716665    0.915593    0.072879
C       -3.879540    0.100806    0.064018
C       -3.777583   -1.266062   -0.067453
H       -2.442954   -2.955212   -0.318070
C       -2.764596    2.327401    0.190638
H       -4.852049    0.575849    0.154309
H       -4.669429   -1.883898   -0.084075
C       -1.594147    3.052042    0.183937
C       -0.369643    2.368262    0.057710
H       -3.727313    2.822372    0.282958
H       -1.593568    4.132813    0.270532
H        0.563223    2.922490    0.046361
N       -0.275495    1.044594   -0.054331
S        0.269509   -1.856155   -0.350854
C        0.508230   -2.647818    1.296423
H       -0.213771   -3.459988    1.400620
H        1.520221   -3.058376    1.300517
H        0.389841   -1.919943    2.099813
Ni       1.408337    0.027946   -0.270914
C        3.152293   -0.697999   -0.487132
C        3.495847    0.747368   -0.398875
H        3.280848   -1.181204   -1.456297
H        3.474751   -1.323314    0.348288
H        2.485503    1.362052   -0.312738
H        3.870437    1.150827   -1.345206
C        4.325131    1.204322    0.806267
H        3.912372    0.815988    1.742999
H        5.347976    0.828889    0.704618
H        4.370320    2.295460    0.874598

26
Ni-B-t_170, G=-1110.462795 a.u.
C       -2.825718   -1.609798    0.183599
C       -1.575024   -1.038659    0.067832
C       -1.388496    0.332069   -0.015076
C       -2.508148    1.215636    0.016471
C       -3.793038    0.651218    0.134297
C       -3.936947   -0.732020    0.215419
H       -4.675266    1.285906    0.162427
H       -4.929652   -1.164027    0.306221
C       -0.561975    2.339524   -0.177204
H        0.203956    3.100502   -0.270404
N       -0.206584    1.006731   -0.131947
C       -1.930783    2.522150   -0.091562
H       -2.453266    3.469728   -0.104546
H       -2.958486   -2.684295    0.247653
Cl      -0.031063   -1.971333    0.007301
Ni       1.338301   -0.132318   -0.180064
C        3.033010   -1.014795   -0.242563
C        3.448996    0.405218   -0.302540
H        3.163336   -1.611958   -1.146114
H        3.269753   -1.557071    0.674910
H        2.464045    1.089903   -0.336925
H        3.882758    0.689888   -1.267003
C        4.238516    0.969100    0.882861
H        3.769907    0.691002    1.832158
H        5.255059    0.561919    0.871803
H        4.307241    2.061101    0.841912

26
Ni-B-t_171, G=-750.088986 a.u.
C       -2.526242   -1.863697    0.167149
C       -1.366454   -1.140361    0.048148
C       -1.339759    0.236575   -0.014989
C       -2.538096    0.996007    0.040973
C       -3.750499    0.281146    0.163769
C       -3.730897   -1.110372    0.224236
H       -4.701801    0.804998    0.211743
H       -4.667274   -1.652963    0.318567
C       -0.704624    2.306388   -0.156295
H       -0.018305    3.140238   -0.246123
N       -0.223236    1.015420   -0.134056
C       -2.087200    2.353506   -0.054084
H       -2.695160    3.248752   -0.048625
H       -2.526141   -2.946811    0.215097
F       -0.071930   -1.718560   -0.024357
Ni       1.284981   -0.175107   -0.190923
C        2.894725   -1.193502   -0.250577
C        3.425116    0.181803   -0.300692
H        2.962338   -1.796506   -1.157223
H        3.062187   -1.759357    0.668007
H        2.484242    0.947623   -0.338124
H        3.877689    0.445134   -1.262508
C        4.240094    0.687414    0.892755
H        3.749659    0.431344    1.837080
H        5.229003    0.217053    0.882423
H        4.377137    1.773151    0.860769

34
Ni-B-t_172, G=-784.775733 a.u.
C        2.587314    1.607053   -0.105320
C        1.376226    0.931672   -0.014707
C        1.390488   -0.457315   -0.018256
C        2.575092   -1.237345   -0.109774
C        3.794890   -0.537108   -0.201131
C        3.785347    0.857118   -0.197772
H        2.632754    2.693081   -0.106585
H        4.740599   -1.069303   -0.274062
H        4.727631    1.394356   -0.268405
C        0.731135   -2.540780    0.027840
H        0.031986   -3.366111    0.079584
C       -0.102076    2.330093    1.325407
H       -1.129966    2.697311    1.413494
H        0.131536    1.702870    2.188193
H        0.580308    3.190951    1.316229
N        0.275929   -1.244219    0.065122
N        0.029514    1.519633    0.089390
C       -0.282798    2.348031   -1.101216
H       -1.311833    2.715639   -1.030305
H        0.394329    3.209410   -1.180821
H       -0.180390    1.733935   -1.998342
C        2.113644   -2.594058   -0.077385
H        2.712980   -3.494058   -0.124370
Ni      -1.236368   -0.179975    0.176412
C       -2.627576   -1.444132    0.274029
C       -3.443449   -0.188692    0.303174
H       -2.607763   -2.035627    1.190297
H       -2.724724   -2.057891   -0.623734
H       -2.712052    0.731957    0.289050
H       -3.942977   -0.027407    1.264962
C       -4.391263    0.054419   -0.876388
H       -3.871577   -0.091026   -1.829266
H       -5.222366   -0.657455   -0.833935
H       -4.810103    1.067039   -0.864108

28
Ni-B-t_173, G=-764.205162 a.u.
C       -3.466890   -1.690710    0.181891
C       -2.121545   -1.983233    0.104202
C       -1.017989   -1.081897    0.004984
C       -4.165170   -0.453459    0.188336
C       -1.163772    0.334090   -0.028865
C       -3.657001    0.827312    0.115745
C       -2.301311    1.206023    0.016842
H       -4.113708   -2.564254    0.250661
H       -1.832110   -3.030950    0.117865
H       -5.247068   -0.536935    0.260500
H       -4.380169    1.641401    0.136729
C       -0.378792    2.371599   -0.143807
H        0.373439    3.147751   -0.217010
C       -1.756510    2.517870   -0.059618
H       -2.312560    3.446501   -0.053120
O        0.184169   -1.556190   -0.058675
N       -0.016562    1.055357   -0.125404
Ni       1.484617   -0.197086   -0.184301
C        3.059418   -1.243275   -0.248359
C        3.651225    0.121165   -0.290612
H        3.125505   -1.844992   -1.155495
H        3.223606   -1.821048    0.663045
H        2.766292    0.916542   -0.310511
H        4.126881    0.358255   -1.248711
C        4.509808    0.556736    0.901339
H        4.004762    0.330806    1.846155
H        5.460937    0.013961    0.887214
H        4.728676    1.630058    0.877861

30
Ni-B-t_174, G=-765.351321 a.u.
C        2.565944    1.638861    0.168949
C        1.370621    0.955200    0.051788
C        1.358482   -0.430569   -0.014538
C        2.537958   -1.212397    0.033228
C        3.765055   -0.521020    0.153603
C        3.760816    0.868158    0.218222
H        4.708840   -1.059161    0.195542
H        4.704306    1.399619    0.310314
C        0.681417   -2.489142   -0.163178
H       -0.020450   -3.310193   -0.254287
N        0.227847   -1.188517   -0.133394
O        0.063167    1.484875   -0.015032
C        2.063718   -2.561767   -0.066155
H        2.655641   -3.467959   -0.067106
C       -0.090195    2.905562    0.006561
H       -1.157510    3.106852   -0.061812
H        0.311522    3.308809    0.942229
H        0.434835    3.349762   -0.845812
H        2.614993    2.721049    0.223190
Ni      -1.270405    0.020521   -0.182718
C       -2.931896    0.957661   -0.244857
C       -3.391231   -0.450473   -0.305745
H       -3.059970    1.556970   -1.148351
H       -3.165544    1.503007    0.672649
H       -2.427295   -1.166371   -0.335338
H       -3.830268   -0.724030   -1.271086
C       -4.201266   -0.991588    0.876359
H       -3.728181   -0.725881    1.827046
H       -5.205965   -0.555959    0.860840
H       -4.300404   -2.081407    0.836692

30
Ni-B-t_175, G=-765.332377 a.u.
C       -2.629817   -1.012994    0.110227
C       -1.443975   -0.311472    0.014895
C       -1.222469    1.070877   -0.016064
C       -2.433978    1.800496    0.065501
C       -3.674992    1.134382    0.164581
C       -3.818524   -0.253607    0.190276
H       -2.415329    2.885497    0.052349
H       -4.571045    1.748372    0.224306
H       -4.794838   -0.720193    0.267499
C        0.337010    2.889546   -0.155038
H        1.413451    3.068249   -0.238823
H       -0.147487    3.384044   -1.014758
H       -0.014109    3.408179    0.753928
C       -0.882520   -2.460513   -0.005593
H       -0.158202   -3.257567   -0.051940
N        0.076642    1.465472   -0.115907
O       -0.356022   -1.171173   -0.057880
C       -2.232619   -2.412150    0.094804
H       -2.880582   -3.276659    0.151756
Ni       1.263411   -0.060470   -0.186104
C        2.678172   -1.349268   -0.264381
C        3.438459   -0.078378   -0.293641
H        2.671185   -1.942416   -1.180360
H        2.774151   -1.951655    0.641639
H        2.656373    0.834717   -0.306591
H        3.932829    0.112690   -1.252158
C        4.342658    0.243529    0.900078
H        3.817787    0.067266    1.844348
H        5.225752   -0.403776    0.874192
H        4.681818    1.284798    0.886044

34
Ni-B-t_176, G=-1071.412467 a.u.
C        2.903790    1.236371   -0.142512
C        1.595012    0.759480   -0.041560
C        1.400430   -0.629170   -0.019068
C        2.473641   -1.567037   -0.093829
C        3.778651   -1.053722   -0.194806
C        3.979525    0.327617   -0.218052
H        3.105392    2.305171   -0.163646
H        4.633672   -1.723702   -0.254915
H        4.991559    0.716737   -0.296318
C        0.488701   -2.623310    0.061939
H       -0.308402   -3.352869    0.126691
C        0.164526    2.809725    1.505722
H       -0.746840    3.410614    1.596257
H        0.293678    2.231625    2.425240
H        1.022213    3.480432    1.387272
N        0.193114   -1.278205    0.075554
C       -0.048860    2.802921   -1.370720
H       -0.962554    3.405506   -1.327244
H        0.817868    3.472312   -1.384300
H       -0.058782    2.220794   -2.296689
C        1.849132   -2.854082   -0.038875
H        2.332937   -3.821768   -0.069034
P        0.020199    1.646089    0.073039
Ni      -1.349394   -0.228556    0.183515
C       -2.681418   -1.586765    0.284942
C       -3.535088   -0.370851    0.304506
H       -2.614774   -2.165253    1.206309
H       -2.725392   -2.202497   -0.614558
H       -2.833485    0.593994    0.297466
H       -4.043326   -0.217267    1.262726
C       -4.473704   -0.149636   -0.886440
H       -3.940219   -0.289659   -1.832375
H       -5.293919   -0.874375   -0.850268
H       -4.907400    0.856636   -0.882992

28
Ni-B-t_177, G=-1087.184805 a.u.
C       -3.781646   -1.371133    0.199365
C       -2.467235   -1.800881    0.137244
C       -1.271693   -1.045139    0.032397
C       -4.334213   -0.070286    0.178333
C       -1.227768    0.368270   -0.029379
C       -3.673642    1.139783    0.087114
C       -2.286783    1.357809   -0.006640
H       -4.515059   -2.172064    0.277747
H       -2.319536   -2.877557    0.173358
H       -5.418782   -0.022682    0.242441
H       -4.293710    2.034981    0.087105
C       -0.272073    2.337557   -0.171589
H        0.547630    3.041126   -0.251937
C       -1.629254    2.610915   -0.100053
H       -2.100688    3.584894   -0.112606
N       -0.024544    0.995791   -0.129586
S        0.245959   -1.897220   -0.025381
Ni       1.546182   -0.142114   -0.178562
C        3.215784   -1.038849   -0.239690
C        3.704760    0.376343   -0.285622
H        3.360077   -1.631806   -1.144065
H        3.455795   -1.595842    0.668315
H        2.780044    1.098034   -0.318383
H        4.182318    0.629410   -1.238904
C        4.529796    0.860471    0.911812
H        4.025340    0.618760    1.853280
H        5.506490    0.364652    0.915171
H        4.697251    1.943102    0.881667

30
Ni-B-t_178, G=-1088.352583 a.u.
C       -2.824430   -1.479025   -0.173516
C       -1.556343   -0.906431   -0.171817
C       -1.422096    0.475757   -0.037274
C       -2.549456    1.336455    0.115706
C       -3.825119    0.743593    0.129742
C       -3.948496   -0.639597   -0.012147
H       -4.718549    1.353300    0.243987
H       -4.937678   -1.089682   -0.006601
C       -0.616424    2.495537    0.111684
H        0.141049    3.270543    0.139408
N       -0.247411    1.175341   -0.040983
C       -1.988604    2.650577    0.213086
H       -2.520563    3.584646    0.339217
H       -2.954668   -2.550592   -0.297083
S        0.006027   -1.767021   -0.390177
C        0.235574   -2.557941    1.255897
H        1.235788   -2.997271    1.274401
H        0.131304   -1.815213    2.048202
H       -0.513832   -3.343712    1.373086
Ni       1.303651    0.063088   -0.282041
C        3.011095   -0.758074   -0.489131
C        3.417824    0.673508   -0.371898
H        3.157407   -1.228452   -1.462724
H        3.311718   -1.406041    0.338389
H        2.448262    1.343520   -0.287489
H        3.838525    1.073977   -1.300631
C        4.251758    1.066452    0.852598
H        3.800450    0.679833    1.772393
H        5.258931    0.645185    0.765281
H        4.343396    2.153601    0.949440

34
Ni-B-t_179, G=-805.014501 a.u.
C        2.616370   -1.175070   -0.111710
C        1.443247   -0.430906   -0.022567
C        1.337210    0.944997   -0.012093
C        2.543916    1.641957   -0.101483
C        3.760149    0.935725   -0.194251
C        3.820487   -0.459168   -0.201100
H        2.558945    2.727356   -0.100441
H        4.682401    1.503681   -0.262595
H        4.775272   -0.969336   -0.273612
C       -0.336330    2.333244   -1.105869
H       -1.364810    2.693206   -1.023264
H        0.335112    3.196842   -1.178517
H       -0.235190    1.726475   -2.008133
C        0.842917   -2.574797    0.019732
H        0.095138   -3.349166    0.075143
N       -0.014788    1.499318    0.091552
C       -0.155165    2.316105    1.335204
H        0.521317    3.178679    1.320157
H       -1.184018    2.676731    1.410400
H        0.076575    1.696553    2.204068
O        0.342200   -1.260783    0.058829
C        2.189069   -2.563006   -0.081393
H        2.817345   -3.441709   -0.129624
Ni      -1.267152   -0.165811    0.177940
C       -2.643763   -1.473323    0.280569
C       -3.453623   -0.239001    0.298247
H       -2.572522   -2.045448    1.206809
H       -2.693228   -2.088659   -0.619864
H       -2.684107    0.694049    0.290175
H       -3.930155   -0.046663    1.264925
C       -4.379258    0.040355   -0.889199
H       -3.868988   -0.133226   -1.841691
H       -5.238282   -0.635597   -0.835534
H       -4.755975    1.067312   -0.876725

28
Ni-B-t_180, G=-784.426501 a.u.
C       -3.417780   -1.792772    0.172584
C       -2.063790   -2.018313    0.095632
C       -0.994624   -1.067163    0.002427
C       -4.178241   -0.583349    0.184622
C       -1.257504    0.334951   -0.020625
C       -3.741679    0.716003    0.120664
C       -2.388834    1.144647    0.025465
H       -4.021928   -2.694797    0.235479
H       -1.720770   -3.049337    0.103747
H       -5.253557   -0.722438    0.254504
H       -4.493052    1.500593    0.144125
C       -0.553593    2.440711   -0.125179
H        0.228652    3.180884   -0.195218
C       -1.902333    2.502239   -0.043882
H       -2.502819    3.401244   -0.033203
O        0.217083   -1.468897   -0.061760
O       -0.133332    1.126626   -0.112615
Ni       1.558086   -0.165185   -0.185274
C        3.092577   -1.233665   -0.260470
C        3.732816    0.108156   -0.291864
H        3.096560   -1.826502   -1.175536
H        3.205742   -1.826422    0.648438
H        2.863218    0.920128   -0.309994
H        4.201740    0.332791   -1.255412
C        4.605824    0.507229    0.901819
H        4.100305    0.299825    1.850127
H        5.533120   -0.073231    0.876513
H        4.869334    1.568563    0.871933

26
Ni-B-t_181, G=-745.949548 a.u.
C       -0.968032    2.381612   -0.138351
C       -2.314657    2.277955   -0.033552
C       -2.639118    0.864883    0.054061
C       -1.411836    0.218550   -0.007954
C       -3.787476    0.059044    0.175055
C       -1.153306   -1.153457    0.033669
C       -2.320078   -1.931903    0.154823
C       -3.589750   -1.322822    0.221848
H       -4.783206    0.486839    0.229738
H       -0.290152    3.216362   -0.226728
H       -3.004442    3.111288   -0.019881
H       -4.458587   -1.970063    0.315003
O       -0.369241    1.126867   -0.126315
O        0.093488   -1.600948   -0.039635
H       -2.225453   -3.012797    0.195665
Ni       1.286035   -0.200028   -0.186238
C        2.892547   -1.144845   -0.251754
C        3.451372    0.245264   -0.310855
H        2.969063   -1.753059   -1.153429
H        3.078941   -1.709745    0.663047
H        2.557189    1.000400   -0.337364
H        3.925333    0.470260   -1.272849
C        4.311491    0.696782    0.874082
H        3.807491    0.485537    1.822857
H        5.261955    0.153048    0.867091
H        4.531972    1.768968    0.832686

26
Ni-B-t_182, G=-1130.693195 a.u.
C        0.624380    2.333283   -0.012217
C        1.962286    2.459812    0.083146
C        2.532380    1.124738    0.103204
C        1.442904    0.258972    0.014332
C        3.814746    0.559819    0.183734
C        1.548163   -1.116702   -0.000149
C        2.813363   -1.682239    0.079075
C        3.932126   -0.829920    0.170375
H        4.697436    1.186427    0.254598
H       -0.200834    3.024567   -0.060128
H        2.498267    3.397594    0.134252
H        4.916737   -1.281700    0.231822
O        0.258547    0.969291   -0.057544
H        2.937794   -2.759511    0.070566
Cl       0.046032   -2.045850   -0.120624
Ni      -1.378412   -0.081632   -0.190410
C       -2.740241    1.226934   -0.264493
C       -3.563810   -0.000800   -0.296252
H       -2.653988    1.808789   -1.183551
H       -2.764587    1.825188    0.648496
H       -2.811412   -0.935366   -0.320973
H       -4.050458   -0.162869   -1.263642
C       -4.478638   -0.289654    0.897764
H       -3.953139   -0.149343    1.847214
H       -5.326687    0.401384    0.869100
H       -4.870452   -1.309786    0.863575

26
Ni-B-t_183, G=-770.323016 a.u.
C        0.766860    2.276674    0.041585
C        2.112148    2.278492    0.140388
C        2.565275    0.897056    0.122002
C        1.400897    0.146180    0.008688
C        3.781740    0.194830    0.184106
C        1.369258   -1.227132   -0.046506
C        2.550484   -1.936527    0.012424
C        3.751054   -1.199536    0.128600
H        4.727169    0.718908    0.272904
H        0.006730    3.040329    0.013940
H        2.726754    3.164858    0.218340
H        4.684298   -1.750803    0.175568
O        0.280544    0.951356   -0.043079
H        2.552609   -3.020024   -0.029415
F        0.108868   -1.793208   -0.161417
Ni      -1.332130   -0.130627   -0.202808
C       -2.777062    1.068677   -0.256464
C       -3.515731   -0.217083   -0.309618
H       -2.734137    1.672091   -1.164813
H       -2.844929    1.650395    0.665138
H       -2.705638   -1.091389   -0.354018
H       -3.995820   -0.389673   -1.278545
C       -4.408045   -0.583333    0.880220
H       -3.888627   -0.431738    1.831307
H       -5.295491    0.056809    0.867506
H       -4.738702   -1.623969    0.825548

30
Ni-B-t_184, G=-785.593929 a.u.
C       -0.782031   -2.472505   -0.011607
C       -2.128148   -2.476924    0.087629
C       -2.578490   -1.095026    0.107736
C       -1.417209   -0.341818    0.015145
C       -3.795207   -0.393677    0.189668
C       -1.341933    1.037948   -0.005007
C       -2.543462    1.731174    0.075652
C       -3.749467    0.998623    0.171845
H       -4.743370   -0.914769    0.264266
H       -0.023778   -3.236941   -0.060639
H       -2.743735   -3.364309    0.141146
H       -4.677509    1.557638    0.233910
O       -0.298013   -1.149560   -0.059468
O       -0.046893    1.532386   -0.105347
H       -2.573785    2.814541    0.066225
C        0.127346    2.967805   -0.147420
H       -0.390027    3.376070   -1.019496
H       -0.255736    3.412385    0.774789
H        1.198930    3.141055   -0.231193
Ni       1.305459   -0.044297   -0.186633
C        2.710183   -1.300635   -0.274029
C        3.494944   -0.045392   -0.293638
H        2.652982   -1.878601   -1.197773
H        2.763630   -1.909159    0.630900
H        2.709403    0.861545   -0.305434
H        3.977783    0.143187   -1.257992
C        4.402362    0.257738    0.902138
H        3.882085    0.090784    1.850241
H        5.269872   -0.408416    0.866268
H        4.766329    1.288828    0.880349

32
Ni-B-t_185, G=-1090.422081 a.u.
C       -3.788957    1.298773    0.158912
C       -2.468814    1.673134    0.038727
C       -1.293310    0.876096   -0.135240
C       -4.404219    0.010785    0.134497
C       -1.374534   -0.542242   -0.088327
C       -3.807550   -1.219970    0.050041
C       -2.408947   -1.479460   -0.020863
H       -4.486584    2.124985    0.274478
H       -2.294444    2.744997    0.063062
H       -5.488609    0.016248    0.203894
H       -4.453325   -2.093894    0.062710
C       -0.450870   -2.583325   -0.047937
H        0.406303   -3.238696   -0.053933
C       -1.786158   -2.779507   -0.006567
H       -2.293807   -3.733003    0.036781
O       -0.169837   -1.230933   -0.095067
P        0.297502    1.547262   -0.538715
C        0.364187    3.272490    0.137180
H        1.385091    3.635144   -0.012771
H       -0.304962    3.940063   -0.413851
H        0.132314    3.312924    1.205538
Ni       1.582638   -0.093601    0.086715
C        3.205272    0.796674    0.374823
C        3.714752   -0.605923    0.576166
H        3.172076    1.434690    1.259766
H        3.583606    1.318919   -0.505815
H        2.817886   -1.343049    0.520545
H        4.045881   -0.775084    1.606380
C        4.729658   -1.113972   -0.454069
H        4.366173   -0.962308   -1.475743
H        5.670098   -0.564981   -0.344479
H        4.941548   -2.178936   -0.317382

34
Ni-B-t_186, G=-1091.664346 a.u.
C        2.652549   -1.448136    0.030250
C        1.531466   -0.617055   -0.006585
C        1.538798    0.770021    0.066105
C        2.807343    1.356396    0.187570
C        3.964993    0.559446    0.228994
C        3.908002   -0.833727    0.152232
H        2.906553    2.436143    0.250904
H        4.930865    1.045444    0.323530
H        4.817965   -1.424282    0.186504
C       -0.085719    2.735926   -1.418223
H       -1.055778    3.238050   -1.485878
H        0.695047    3.490760   -1.280215
H        0.096452    2.197599   -2.352158
C        0.800135   -2.715483   -0.169143
H        0.007706   -3.441056   -0.264808
C       -0.289875    2.593263    1.493044
H        0.497131    3.352821    1.539149
H       -1.263306    3.093009    1.473664
H       -0.235521    1.965552    2.386490
O        0.378192   -1.377679   -0.129030
C        2.143348   -2.801439   -0.077252
H        2.716081   -3.718438   -0.084454
P       -0.106689    1.552834   -0.011382
Ni      -1.347654   -0.242538   -0.190877
C       -3.044354    0.553840   -0.269709
C       -3.487997   -0.883115   -0.325077
H       -3.195707    1.142976   -1.176135
H       -3.320332    1.101335    0.634163
H       -2.549090   -1.568405   -0.367480
H       -3.951957   -1.128234   -1.286205
C       -4.308486   -1.390596    0.866527
H       -3.811128   -1.166021    1.815881
H       -5.287627   -0.901953    0.872430
H       -4.469447   -2.471350    0.809728

28
Ni-B-t_187, G=-1107.399307 a.u.
C       -3.755850   -1.452203    0.195719
C       -2.433154   -1.836985    0.132528
C       -1.247502   -1.046720    0.030046
C       -4.356158   -0.162087    0.179383
C       -1.314153    0.366316   -0.022593
C       -3.745559    1.065174    0.093430
C       -2.350477    1.310087    0.000580
H       -4.461944   -2.275648    0.270817
H       -2.248678   -2.907589    0.164528
H       -5.440821   -0.155458    0.243618
H       -4.383878    1.944579    0.095717
C       -0.390360    2.396905   -0.160582
H        0.468171    3.046035   -0.238675
C       -1.722880    2.604423   -0.089548
H       -2.225449    3.561575   -0.098794
O       -0.114038    1.044586   -0.121539
S        0.270491   -1.849942   -0.028677
Ni       1.601425   -0.124562   -0.180701
C        3.241052   -1.039673   -0.251588
C        3.767855    0.359727   -0.284503
H        3.328365   -1.628897   -1.165127
H        3.435542   -1.616394    0.654104
H        2.853827    1.096443   -0.325167
H        4.244386    0.601531   -1.240326
C        4.596308    0.816790    0.920712
H        4.085296    0.590470    1.862024
H        5.556278    0.291448    0.921356
H        4.798737    1.891518    0.885185

26
Ni-B-t_188, G=-1068.929471 a.u.
C        0.690237    2.317220   -0.006021
C        2.035055    2.411961    0.092004
C        2.568964    1.062329    0.107410
C        1.461570    0.223604    0.014001
C        3.833663    0.454824    0.187498
C        1.439853   -1.164417   -0.011413
C        2.719873   -1.738441    0.070313
C        3.875974   -0.940416    0.166647
H        4.742428    1.043555    0.262329
H       -0.114505    3.032683   -0.052060
H        2.592686    3.337108    0.147529
H        4.840568   -1.437786    0.227048
O        0.295886    0.980654   -0.056635
H        2.812894   -2.820227    0.058260
S       -0.108844   -2.001339   -0.137078
Ni      -1.335996   -0.069688   -0.191242
C       -2.723367    1.264073   -0.258676
C       -3.500930    0.009320   -0.293297
H       -2.688853    1.857569   -1.173285
H       -2.788909    1.859143    0.654314
H       -2.733554   -0.927147   -0.319583
H       -3.997844   -0.169996   -1.252440
C       -4.399699   -0.314016    0.903735
H       -3.867669   -0.148698    1.845788
H       -5.279213    0.338365    0.886773
H       -4.742873   -1.353376    0.883232

30
Ni-B-t_189, G=-1108.586996 a.u.
C       -0.671209   -2.466068    0.318242
C       -2.013940   -2.574250    0.369615
C       -2.567272   -1.247968    0.167287
C       -1.469161   -0.403866    0.006596
C       -3.844152   -0.669466    0.098615
C       -1.526922    0.960524   -0.221748
C       -2.806552    1.517421   -0.303737
C       -3.941897    0.703426   -0.134381
H       -4.738086   -1.273191    0.216542
H        0.147361   -3.160941    0.409957
H       -2.560923   -3.492711    0.532371
H       -4.923529    1.161696   -0.198296
O       -0.291022   -1.127572    0.096393
H       -2.925511    2.577732   -0.503518
S        0.019069    1.836854   -0.453150
C        0.205918    2.725763    1.151303
H        1.170082    3.238633    1.113420
H       -0.592370    3.464732    1.238493
H        0.178259    2.029630    1.990743
Ni       1.343592   -0.112255   -0.251605
C        2.669393   -1.480570   -0.214645
C        3.513847   -0.299373   -0.462541
H        2.512864   -2.179215   -1.037674
H        2.736783   -1.948886    0.769176
H        2.777947    0.658762   -0.560438
H        3.935556   -0.273583   -1.472449
C        4.513037    0.121570    0.618950
H        4.054006    0.110630    1.612402
H        5.349894   -0.583586    0.622320
H        4.913632    1.121506    0.429816

32
Ni-B-t_190, G=-800.049099 a.u.
C       -1.522990    2.660757    0.132378
C       -0.411709    3.434453    0.077245
C        0.298212    1.290339   -0.057651
H       -0.303874    4.507915    0.109553
N        0.684733    2.579998   -0.038206
N       -1.070802    1.346465    0.048377
C        2.068082    3.047515   -0.126931
H        2.193032    3.675540   -1.012884
H        2.325387    3.620647    0.767603
H        2.722201    2.179742   -0.202344
H       -2.561915    2.933749    0.221687
C       -1.794643    0.138009    0.055531
C       -3.179757    0.071170    0.156136
N       -1.010563   -0.959181   -0.046230
C       -3.778454   -1.187864    0.150593
H       -3.776737    0.971730    0.236149
C       -1.602399   -2.169269   -0.050806
C       -2.980374   -2.326712    0.045503
H       -4.857705   -1.272918    0.227553
H       -0.939054   -3.020201   -0.134539
H       -3.410623   -3.321610    0.037564
Ni       0.882583   -0.569702   -0.174590
C        1.647561   -2.320623   -0.300254
C        2.864170   -1.486640   -0.324160
H        1.372538   -2.826601   -1.226849
H        1.484812   -2.922671    0.595944
H        2.519843   -0.324193   -0.302876
H        3.372765   -1.486615   -1.293482
C        3.837000   -1.591652    0.854116
H        3.305591   -1.557086    1.810457
H        4.369885   -2.545797    0.795884
H        4.579753   -0.787836    0.841317

34
Ni-B-t_191, G=-876.259079 a.u.
C       -2.073601    1.752073    0.070614
C       -1.380034    2.936443    0.026828
C        0.186952    1.281437   -0.086244
H       -1.726745    3.957727    0.053668
N       -0.026901    2.617934   -0.067246
N       -1.076764    0.774646   -0.000889
C        1.030682    3.627180   -0.137905
H        0.890804    4.251063   -1.024448
H        1.007637    4.253083    0.757877
H        1.990521    3.115691   -0.200325
C       -1.324035   -0.581428    0.009781
C       -2.651263   -1.026779    0.097571
N       -0.229006   -1.357984   -0.068977
C       -2.819104   -2.423579    0.101013
C       -0.423710   -2.689120   -0.064024
C       -1.701553   -3.249801    0.019774
H       -3.816187   -2.849248    0.166460
H        0.464364   -3.305292   -0.128485
H       -1.807171   -4.328817    0.020358
C       -3.706891   -0.031680    0.174268
H       -4.733111   -0.378009    0.242498
C       -3.434531    1.302852    0.161643
H       -4.229880    2.037518    0.218962
Ni       1.406368   -0.285290   -0.177567
C        2.739949   -1.650796   -0.274096
C        3.587009   -0.441457   -0.287796
H        2.674038   -2.224388   -1.199723
H        2.780679   -2.268403    0.625259
H        2.859283    0.523804   -0.287192
H        4.083181   -0.271188   -1.248635
C        4.512658   -0.195158    0.907549
H        3.983724   -0.342200    1.854550
H        5.345845   -0.903774    0.869914
H        4.928257    0.817258    0.897054

30
Ni-B-t_192, G=-761.523627 a.u.
C       -2.782339    1.341933    0.149370
C       -1.704558   -0.958272    0.074289
C       -2.677547   -1.936406    0.174026
C       -2.237108    2.589847    0.087187
C       -0.532962    1.100622   -0.052818
H       -2.700147    3.564027    0.119610
N       -0.863903    2.421490   -0.035805
N       -1.728814    0.454532    0.062615
C        0.088807    3.514997   -0.137204
H       -0.108976    4.116816   -1.030345
H        0.031912    4.157360    0.747626
H        1.090775    3.090783   -0.206901
C       -0.613285   -2.850212   -0.009524
H        0.242906   -3.506319   -0.083251
C       -1.960084   -3.165390    0.118765
H       -2.385679   -4.159581    0.167570
H       -3.807501    1.021222    0.246084
H       -3.746834   -1.800255    0.271842
N       -0.454192   -1.489839   -0.037049
Ni       0.928713   -0.224366   -0.175055
C        2.458600   -1.358657   -0.299762
C        3.106540   -0.022978   -0.338068
H        2.481795   -1.946268   -1.217666
H        2.628097   -1.955030    0.598204
H        2.257300    0.819544   -0.314941
H        3.564380    0.210037   -1.305806
C        4.021376    0.352754    0.832301
H        3.536503    0.132202    1.789001
H        4.946678   -0.230951    0.780113
H        4.288552    1.415974    0.820698

32
Ni-B-t_193, G=-837.726381 a.u.
C       -2.414727    1.218830    0.080595
C       -1.223568   -0.873721    0.010892
C       -2.376128   -1.643921    0.100647
C       -3.610516   -0.919783    0.184182
C       -3.634895    0.463641    0.174872
C       -1.965719    2.531025    0.037534
C       -0.092929    1.210677   -0.087740
H       -4.555038   -1.453608    0.256630
H       -4.576776    0.997343    0.238693
H       -2.501363    3.466449    0.068703
N       -0.574283    2.486615   -0.063077
N       -1.235622    0.485541    0.001027
C        0.261126    3.675091   -0.134383
H        0.002841    4.272209   -1.014946
H        0.131794    4.288326    0.763328
H        1.302159    3.358868   -0.207117
C       -0.469968   -2.875825   -0.029503
H        0.265761   -3.667316   -0.077464
C       -1.850797   -2.986972    0.072145
H       -2.409273   -3.912761    0.119795
N       -0.070776   -1.542057   -0.068567
Ni       1.357948   -0.251569   -0.181668
C        2.870054   -1.398660   -0.276356
C        3.543150   -0.073225   -0.297760
H        2.897273   -1.984836   -1.195294
H        3.006823   -2.000969    0.623370
H        2.710785    0.777665   -0.295654
H        4.029020    0.147960   -1.254499
C        4.437505    0.281730    0.895085
H        3.924461    0.073722    1.839774
H        5.350953   -0.321823    0.865729
H        4.727281    1.338680    0.888714

29
Ni-B-t_194, G=-744.330215 a.u.
C       -1.294740    1.319991    0.032163
C       -1.969405    2.550191    0.102798
C       -0.979997    3.542436    0.024819
C        0.250061    2.874532   -0.089592
N        0.064450    1.535697   -0.085390
H       -3.037575    2.701463    0.197985
H       -1.128182    4.614597    0.047590
H        1.242297    3.301924   -0.173476
C       -1.714194   -0.045350    0.055328
C       -3.048005   -0.494230    0.166987
N       -0.695708   -0.963405   -0.042711
C       -3.320835   -1.849480    0.176634
H       -3.843100    0.239619    0.243784
C       -0.975729   -2.279857   -0.032396
C       -2.266753   -2.772164    0.074900
H       -4.346931   -2.197071    0.262423
H       -0.122675   -2.943131   -0.113899
H       -2.442401   -3.842129    0.078779
Ni       1.022040   -0.134239   -0.183176
C        2.229431   -1.598225   -0.292106
C        3.186611   -0.454414   -0.335718
H        2.138532   -2.187749   -1.206791
H        2.272872   -2.218319    0.606927
H        2.572013    0.558349   -0.322911
H        3.689643   -0.351189   -1.303345
C        4.164545   -0.307696    0.835020
H        3.639647   -0.388227    1.792589
H        4.914440   -1.104744    0.790790
H        4.687168    0.654856    0.812173

29
Ni-B-t_195, G=-764.563769 a.u.
C       -0.067450    2.876699    0.021399
C        1.156813    3.445426    0.144440
C        2.119249    2.383231    0.179346
C        1.433172    1.209872    0.075429
O        0.074098    1.501450   -0.023012
H       -1.077639    3.245843   -0.046104
H        1.362337    4.504691    0.204436
H        3.190638    2.492997    0.270803
C        1.738124   -0.207426    0.040571
C        3.042951   -0.705340    0.125262
N        0.663869   -1.034311   -0.081920
C        3.243185   -2.080737    0.082466
H        3.879589   -0.022257    0.222352
C        0.872598   -2.364384   -0.122490
C        2.139910   -2.928713   -0.043824
H        4.247648   -2.487124    0.146575
H       -0.010958   -2.985474   -0.221491
H        2.255156   -4.006080   -0.081130
Ni      -1.070291   -0.069484   -0.182643
C       -2.817724    0.674383   -0.295125
C       -3.138480   -0.764254   -0.336811
H       -2.945628    1.246838   -1.215206
H       -3.094279    1.218534    0.610195
H       -2.085840   -1.365832   -0.329561
H       -3.504244   -1.100531   -1.312234
C       -3.911515   -1.373497    0.835999
H       -3.502335   -1.044664    1.796197
H       -4.954751   -1.047469    0.779929
H       -3.896414   -2.466885    0.806814

31
Ni-B-t_196, G=-840.747521 a.u.
C       -3.558454   -1.196587    0.165313
C       -2.202365   -1.556889    0.088234
C       -1.137315   -0.653609    0.003236
C       -4.109438    0.088336    0.172705
C       -1.053152    0.722467   -0.031420
C       -3.500932    1.355624    0.107541
C       -2.144249    1.678426    0.015700
H       -4.267646   -2.018311    0.226620
H       -5.193697    0.113036    0.239866
H       -4.187280    2.199505    0.132068
O        0.060203   -1.332777   -0.057706
N        0.144668    1.336219   -0.120430
C       -0.132837    2.684570   -0.133473
H        0.672731    3.404441   -0.200870
C       -0.247904   -2.697226   -0.011123
C       -1.582027   -2.871248    0.076055
H       -2.093049   -3.822695    0.127250
H        0.600447   -3.361557   -0.051130
C       -1.493221    2.940516   -0.053400
H       -1.965846    3.912886   -0.045666
Ni       1.596346   -0.005389   -0.186074
C        3.125522   -1.136240   -0.261095
C        3.768884    0.189256   -0.286964
H        3.139828   -1.722954   -1.181180
H        3.245542   -1.729633    0.647771
H        2.884986    1.020788   -0.303332
H        4.226726    0.432129   -1.251249
C        4.630261    0.606594    0.908198
H        4.132725    0.378373    1.855791
H        5.574547    0.054112    0.875835
H        4.861367    1.675499    0.885904

27
Ni-B-t_197, G=-726.046759 a.u.
C       -0.853333   -2.613427    0.025866
C       -2.185963   -2.813219    0.156911
C       -2.825289   -1.526688    0.196295
C       -1.849258   -0.575019    0.086652
O       -0.616594   -1.243123   -0.019833
H        0.019041   -3.240190   -0.047206
H       -2.674862   -3.775831    0.220008
H       -3.883308   -1.332699    0.293978
C       -1.698411    0.846824    0.047242
C       -2.601303    1.910846    0.114239
N       -0.407010    1.329107   -0.085628
C       -1.828524    3.087195    0.017969
H       -3.676509    1.838567    0.218591
C       -0.497077    2.686734   -0.102455
H       -2.193597    4.106302    0.033936
H        0.389818    3.301047   -0.199419
Ni       0.914885   -0.055004   -0.186539
C        2.411461   -1.235845   -0.298916
C        3.076639    0.086640   -0.345096
H        2.424172   -1.828855   -1.214901
H        2.570879   -1.828954    0.604235
H        2.229877    0.943404   -0.339394
H        3.531274    0.313089   -1.315305
C        3.981616    0.476766    0.827482
H        3.493916    0.264025    1.784059
H        4.909145   -0.103585    0.780492
H        4.241832    1.540184    0.804938

23
Ni-C-c_031, G=-1003.471032 a.u.
C       -2.581723   -1.441811    0.058784
H       -3.225699   -2.306849   -0.028407
C       -2.970171   -0.274122    0.545471
H       -3.956187   -0.025300    0.916407
F       -2.093403    0.771733    0.623226
Cl      -0.940692   -1.695161   -0.504437
Ni       0.055657    0.511763   -0.102809
C        2.356076   -0.747838    0.679440
C        1.835848   -0.000670   -0.535826
H        2.474592   -0.063727    1.528343
H        1.661166   -1.537717    0.992809
H        1.664033   -0.628209   -1.421025
H        2.446951    0.861825   -0.809363
C        3.726254   -1.398233    0.362544
H        3.642931   -2.119791   -0.456382
H        4.465778   -0.641840    0.081834
H        4.094538   -1.925765    1.248081
C        0.555401    2.405881    0.485664
C        0.167062    2.421837   -0.843370
H        1.603461    2.432490    0.769685
H       -0.161233    2.619716    1.277374
H        0.894594    2.449089   -1.649826
H       -0.863425    2.638575   -1.120716

23
Ni-C-c_032, G=-941.724009 a.u.
C       -2.382213   -1.547377    0.119721
H       -2.991762   -2.447695    0.142097
C       -2.960849   -0.397798    0.449604
H       -3.973983   -0.176423    0.752041
F       -2.180975    0.764799    0.422937
S       -0.699211   -1.731643   -0.359662
Ni      -0.106076    0.399518   -0.161184
C        2.456582   -0.632963    0.626586
C        1.718205   -0.071124   -0.584098
H        2.404848    0.072525    1.467733
H        1.966507   -1.552413    0.964562
H        1.676531   -0.787730   -1.410307
H        2.184721    0.853197   -0.946722
C        3.935837   -0.924731    0.311514
H        4.027885   -1.655981   -0.500191
H        4.465740   -0.015176    0.002655
H        4.450304   -1.331357    1.190521
C        0.369659    2.295091    0.611575
C       -0.001481    2.418417   -0.707670
H        1.413553    2.268866    0.907955
H       -0.355125    2.429480    1.410878
H        0.732077    2.495949   -1.504108
H       -1.029454    2.646263   -0.979196

27
Ni-C-c_033, G=-981.364473 a.u.
C       -2.655743   -0.994701    0.011838
H       -3.419672   -1.760455   -0.080667
C       -2.953771    0.182806    0.543358
H       -3.907204    0.518666    0.931243
F       -1.992318    1.156389    0.649928
S       -1.055439   -1.338765   -0.688507
C       -0.523396   -2.786329    0.315082
H        0.460538   -3.078774   -0.057290
H       -0.475118   -2.534865    1.374998
H       -1.227580   -3.602508    0.140076
Ni       0.064781    0.631927   -0.124330
C        2.459889   -0.584299    0.638048
C        1.810363   -0.006646   -0.610804
H        2.605581    0.196773    1.393748
H        1.823374   -1.350413    1.099023
H        1.641582   -0.746044   -1.401472
H        2.371230    0.834350   -1.026533
C        3.830265   -1.215960    0.300899
H        3.725947   -2.032660   -0.421476
H        4.512560   -0.472763   -0.124240
H        4.290080   -1.619737    1.208805
C        0.759612    2.498314    0.550728
C        0.332794    2.625093   -0.749491
H        1.813703    2.401614    0.792301
H        0.090688    2.710182    1.382872
H        1.027560    2.623163   -1.584258
H       -0.689336    2.922582   -0.977076

27
Ni-C-c_034, G=-613.320780 a.u.
C       -2.052604    1.634335   -0.189685
H       -2.540630    2.610393   -0.195937
C       -2.786996    0.415530   -0.620400
H       -3.820404    0.493352   -0.982421
N       -0.839475    1.459918    0.197981
O       -2.219412   -0.671100   -0.553838
C       -0.086627    2.616742    0.676788
H        0.154744    2.458659    1.732899
H        0.854138    2.682689    0.124396
H       -0.651083    3.546817    0.564276
Ni      -0.231831   -0.460914    0.120074
C        2.319484    0.298233   -0.733553
C        1.606336   -0.123136    0.548648
H        2.311277   -0.522613   -1.461626
H        1.804611    1.139875   -1.217367
H        1.585552    0.664737    1.309698
H        2.057612   -1.016177    0.989127
C        3.783472    0.702819   -0.456171
H        3.838411    1.550263    0.236151
H        4.344229   -0.128347   -0.015998
H        4.280774    0.991890   -1.387919
C        0.158117   -2.491464   -0.364293
C       -0.255923   -2.421156    0.940553
H        1.208986   -2.588469   -0.619238
H       -0.556569   -2.652921   -1.168440
H        0.448730   -2.451999    1.766231
H       -1.309044   -2.514588    1.197612

31
Ni-C-c_035, G=-919.330186 a.u.
C       -2.212343    1.620965   -0.216556
H       -2.911714    2.451896   -0.201098
C       -2.686005    0.292603   -0.578571
H       -3.718573    0.182462   -0.921743
N       -1.904198   -0.735026   -0.517557
C       -0.030705    3.375253    0.619109
H        0.251536    3.356598    1.677674
H        0.845210    3.680268    0.037921
H       -0.835801    4.099662    0.470868
C       -2.429627   -2.024462   -0.957945
H       -1.792593   -2.421603   -1.756020
H       -2.414843   -2.737146   -0.126015
H       -3.456530   -1.945679   -1.331488
P       -0.568768    1.700815    0.098443
Ni       0.082138   -0.425092    0.166559
C        2.519454   -0.028468   -0.962930
C        1.947612    0.044370    0.451611
H        2.247627   -0.978136   -1.447571
H        2.101615    0.770067   -1.589397
H        2.082752    1.030866    0.904233
H        2.393311   -0.696009    1.121822
C        4.059864    0.089565   -0.958734
H        4.379709    1.037973   -0.514083
H        4.516860   -0.724312   -0.385892
H        4.447112    0.044676   -1.982019
C        0.502754   -2.530849    0.621053
C        0.046725   -1.909259    1.749636
H        1.564902   -2.661931    0.438909
H       -0.165717   -3.081601   -0.032705
H        0.727549   -1.527698    2.504464
H       -1.007745   -1.923137    2.014697

27
Ni-C-c_036, G=-936.280412 a.u.
C       -2.670555    0.960046   -0.593095
H       -3.617559    1.364585   -0.949754
C       -1.712955    1.901334   -0.019230
H       -2.023969    2.942110    0.092981
N       -0.541799    1.516615    0.363682
C        0.312734    2.529541    0.985665
H        0.532013    2.220654    2.012680
H        1.258726    2.590322    0.441688
H       -0.164910    3.513482    0.996721
S       -2.367097   -0.643029   -0.681320
Ni      -0.056240   -0.441754    0.186071
C        2.368672    0.270213   -0.903106
C        1.836204   -0.159435    0.459880
H        2.198231   -0.519892   -1.646462
H        1.843671    1.161157   -1.273383
H        1.942952    0.602643    1.235979
H        2.312010   -1.078434    0.810282
C        3.883382    0.573090   -0.844092
H        4.098773    1.385340   -0.141336
H        4.448659   -0.308598   -0.524997
H        4.247771    0.871557   -1.832565
C        0.273511   -2.548666   -0.075458
C       -0.017746   -2.293503    1.240435
H        1.298016   -2.671646   -0.413386
H       -0.497916   -2.861478   -0.774393
H        0.761977   -2.203850    1.990491
H       -1.037077   -2.362407    1.614823

27
Ni-C-c_037, G=-998.493157 a.u.
C       -2.636521    1.172164   -0.575484
H       -3.590079    1.521810   -0.934830
C       -1.607832    1.902674   -0.092208
H       -1.775189    2.983041   -0.075111
N       -0.420406    1.447390    0.389206
C        0.474252    2.471551    0.911471
H        0.797076    2.236618    1.933756
H        1.378757    2.594418    0.298978
H       -0.025774    3.448108    0.947069
Cl      -2.429938   -0.586105   -0.610681
Ni      -0.064120   -0.416373    0.264063
C        2.456219    0.200733   -0.900113
C        1.847221   -0.197966    0.440809
H        2.252764   -0.574807   -1.651132
H        1.982378    1.116940   -1.272087
H        2.007881    0.557711    1.213060
H        2.265711   -1.146431    0.797293
C        3.978776    0.417260   -0.808123
H        4.220898    1.217793   -0.098708
H        4.489691   -0.492304   -0.469323
H        4.396964    0.693987   -1.783562
C        0.186597   -2.453772   -0.203799
C       -0.115428   -2.293933    1.133613
H        1.208924   -2.589331   -0.541225
H       -0.584279   -2.701719   -0.927522
H        0.657763   -2.291209    1.895931
H       -1.136050   -2.396368    1.493808

27
Ni-C-c_038, G=-638.127223 a.u.
C        2.822172   -0.680247   -0.536587
H        3.842569   -0.708280   -0.878345
C        1.945020   -1.644889   -0.213141
H        2.300042   -2.676607   -0.251455
N        0.649108   -1.411032    0.151825
C       -0.115707   -2.553927    0.612375
H       -0.253591   -2.556664    1.705525
H       -1.112730   -2.583499    0.157367
H        0.385904   -3.494460    0.344910
F        2.305919    0.635284   -0.461251
Ni       0.246661    0.424918    0.155979
C       -2.393049   -0.209534   -0.717183
C       -1.616393    0.160606    0.543768
H       -2.323584    0.602331   -1.453742
H       -1.943777   -1.089272   -1.193166
H       -1.662474   -0.624108    1.304616
H       -1.998796    1.090311    0.982305
C       -3.878951   -0.491520   -0.426642
H       -3.992018   -1.329859    0.271433
H       -4.368464    0.381575    0.022052
H       -4.420338   -0.744316   -1.346465
C       -0.024936    2.398475   -0.444587
C        0.367411    2.357456    0.878239
H       -1.064911    2.536398   -0.723105
H        0.706031    2.529335   -1.238505
H       -0.346703    2.460362    1.689487
H        1.415902    2.450188    1.150692

35
Ni-C-c_039, G=-672.786693 a.u.
C       -2.435307    0.738999   -0.693160
H       -3.459646    0.837199   -1.065457
C       -1.756112    1.851950   -0.332087
H       -2.112167    2.871231   -0.447298
N       -1.875993   -0.495770   -0.632192
N       -0.407107    1.659344    0.189472
C       -2.756049   -1.623333   -0.858510
H       -2.983916   -2.186802    0.064666
H       -3.721968   -1.300977   -1.273845
H       -2.326419   -2.340599   -1.572635
C       -0.363633    2.044913    1.624897
H        0.638811    1.887885    2.032816
H       -0.635599    3.104399    1.742778
H       -1.081922    1.435023    2.175827
C        0.536287    2.503862   -0.579785
H        0.246185    3.562272   -0.501316
H        1.554619    2.392142   -0.200231
H        0.502644    2.207355   -1.629731
Ni      -0.079637   -0.414368    0.129614
C        2.602628   -0.342342   -0.836611
C        1.841292   -0.237974    0.489877
H        2.414765   -1.320364   -1.302495
H        2.228889    0.403208   -1.552784
H        2.049643    0.724733    0.974549
H        2.192785   -1.015816    1.182446
C        4.123894   -0.155258   -0.686263
H        4.359831    0.831728   -0.269055
H        4.546498   -0.907890   -0.009195
H        4.638171   -0.243824   -1.651811
C        0.128388   -2.487888    0.262401
C       -0.325096   -1.975330    1.463285
H        1.175382   -2.736434    0.125511
H       -0.560442   -2.901960   -0.465049
H        0.353637   -1.802118    2.293105
H       -1.386011   -1.948690    1.694781

31
Ni-C-c_040, G=-653.378929 a.u.
C       -2.272127    1.333721   -0.682512
H       -3.163526    1.670460   -1.195516
C       -1.243248    2.083755   -0.239301
H       -1.301330    3.166931   -0.360352
N       -0.136766    1.548089    0.360006
C        0.867719    2.484842    0.825827
H        1.187379    2.250357    1.849233
H        1.770988    2.497075    0.195717
H        0.468872    3.508522    0.838371
O       -2.093362   -0.062192   -0.585784
C       -3.292974   -0.757543   -0.244456
H       -4.069764   -0.540237   -0.988080
H       -3.076083   -1.827647   -0.265041
H       -3.650554   -0.461502    0.749413
Ni      -0.091970   -0.325253    0.228131
C        2.556310   -0.126190   -0.832920
C        1.824114   -0.411154    0.477225
H        2.268024   -0.865307   -1.593468
H        2.252253    0.850397   -1.229045
H        2.080073    0.315265    1.253507
H        2.077622   -1.410771    0.852484
C        4.087680   -0.152010   -0.672542
H        4.420730    0.606042    0.046875
H        4.431946   -1.127929   -0.308145
H        4.590751    0.046322   -1.627220
C       -0.164418   -2.330706   -0.311973
C       -0.472875   -2.187827    1.028286
H        0.827248   -2.631720   -0.633523
H       -0.942911   -2.396508   -1.066879
H        0.269803   -2.357130    1.801820
H       -1.503172   -2.145948    1.372598

35
Ni-C-c_041, G=-959.424436 a.u.
C        0.812125    2.309604    0.037926
H        0.734643    3.402454    0.041866
C        2.031164    1.757100    0.356308
H        2.878176    2.381921    0.619516
N       -0.316064    1.642278   -0.288987
C       -1.439816    2.474022   -0.697494
H       -2.333993    2.292276   -0.089675
H       -1.192445    3.539443   -0.597132
H       -1.715491    2.301394   -1.747401
C        2.603183   -0.685333    1.901498
H        2.684551   -1.778280    1.863246
H        3.578604   -0.275738    2.187798
H        1.872323   -0.415968    2.669788
C        3.441897   -0.536073   -0.835713
H        4.400285   -0.142168   -0.478380
H        3.510299   -1.629911   -0.875526
H        3.265840   -0.158088   -1.847283
P        2.044157    0.000163    0.266079
Ni      -0.272804   -0.299491   -0.316891
C       -2.860148   -0.245734    0.904374
C       -2.226912   -0.423430   -0.476981
H       -2.508107   -1.036913    1.582886
H       -2.532428    0.700103    1.354277
H       -2.573085    0.335777   -1.183410
H       -2.499306   -1.403993   -0.889757
C       -4.399457   -0.279375    0.871067
H       -4.795946    0.527786    0.242872
H       -4.765121   -1.228076    0.458748
H       -4.824787   -0.163400    1.876142
C       -0.205911   -2.398209    0.007966
C       -0.020497   -2.115589   -1.326987
H       -1.180551   -2.681051    0.391916
H        0.635687   -2.591175    0.665550
H       -0.839735   -2.171657   -2.036211
H        0.975411   -2.059273   -1.756939

31
Ni-C-c_042, G=-976.372748 a.u.
C       -2.199703    1.544394   -0.722092
H       -3.019111    2.088478   -1.174118
C       -1.091679    2.154697   -0.206535
H       -1.083214    3.249707   -0.212172
N       -0.004532    1.542510    0.314625
C        0.978410    2.421095    0.932918
H        1.142408    2.162726    1.987707
H        1.953132    2.382145    0.429468
H        0.640686    3.465450    0.903962
S       -2.208295   -0.207268   -0.754448
C       -3.376723   -0.652363    0.605284
H       -4.367207   -0.259746    0.363593
H       -3.434318   -1.743914    0.667762
H       -3.031097   -0.234167    1.553143
Ni       0.089349   -0.365273    0.154812
C        2.779820   -0.022041   -0.745010
C        2.002838   -0.390894    0.518318
H        2.568351   -0.749112   -1.541907
H        2.443103    0.949113   -1.127947
H        2.193517    0.307664    1.337058
H        2.286730   -1.393512    0.861844
C        4.301592    0.025990   -0.513019
H        4.560703    0.776857    0.243408
H        4.679559   -0.941963   -0.161274
H        4.836545    0.280142   -1.436572
C        0.193213   -2.397667   -0.437798
C       -0.173627   -2.302259    0.886665
H        1.222542   -2.584934   -0.725068
H       -0.548718   -2.524044   -1.219956
H        0.550809   -2.416726    1.686706
H       -1.216603   -2.353509    1.186043

31
Ni-C-c_043, G=-1038.151138 a.u.
C        2.806118   -0.454715   -0.678223
H        3.832093   -0.525052   -1.016242
C        2.114989   -1.466644   -0.173090
H        2.607291   -2.435868   -0.088927
N        0.739249   -1.421523    0.293214
C        0.759226   -1.772231    1.753987
H       -0.262906   -1.809055    2.132522
H        1.229766   -2.751953    1.905733
H        1.323662   -1.014482    2.300628
C       -0.001320   -2.484795   -0.458476
H       -1.029241   -2.538842   -0.100875
H        0.005924   -2.246706   -1.523439
H        0.475193   -3.460872   -0.304048
Cl       2.115755    1.142719   -0.860132
Ni      -0.102125    0.512152    0.170064
C       -2.580670   -0.164964   -0.877612
C       -1.919560   -0.029173    0.488887
H       -2.651755    0.812770   -1.368397
H       -1.989792   -0.805451   -1.545227
H       -1.866014   -0.974724    1.036649
H       -2.422359    0.707913    1.120216
C       -3.999677   -0.764338   -0.750154
H       -3.971375   -1.767176   -0.309904
H       -4.637628   -0.136059   -0.119907
H       -4.466041   -0.840061   -1.737825
C       -0.698937    2.550445    0.086845
C       -0.235744    2.241958    1.345631
H       -1.762048    2.585166   -0.127725
H       -0.051595    3.008579   -0.656964
H       -0.914683    2.022015    2.164064
H        0.801883    2.420783    1.620862

31
Ni-C-c_044, G=-677.792172 a.u.
C        2.791386    0.136524   -0.799121
H        3.756231    0.383796   -1.220844
C        2.353674   -1.042188   -0.389181
H        3.006062   -1.910662   -0.457618
N        1.029825   -1.248101    0.177301
C        1.201262   -1.636176    1.617083
H        0.222675   -1.837572    2.055549
H        1.819753   -2.538924    1.697168
H        1.683179   -0.820662    2.159241
C        0.384979   -2.374855   -0.564407
H       -0.596848   -2.576017   -0.135118
H        0.277970   -2.104316   -1.616164
H        0.997757   -3.281510   -0.484711
F        1.965778    1.230184   -0.704050
Ni       0.019663    0.562646    0.099040
C       -2.518731   -0.392975   -0.704336
C       -1.718945   -0.101188    0.560536
H       -2.722078    0.532970   -1.254340
H       -1.959042   -1.042658   -1.388682
H       -1.528087   -0.999684    1.157233
H       -2.210799    0.640108    1.196653
C       -3.861666   -1.075049   -0.362280
H       -3.705088   -2.033331    0.145358
H       -4.470895   -0.442114    0.291514
H       -4.431668   -1.265509   -1.277544
C       -0.706964    2.502265   -0.310953
C       -0.208674    2.460138    0.968592
H       -1.773624    2.447526   -0.501767
H       -0.082425    2.811110   -1.146729
H       -0.859500    2.365583    1.832746
H        0.827155    2.723866    1.174682

31
Ni-C-c_045, G=-653.406091 a.u.
C        2.650445    0.264427   -0.777650
H        3.629223    0.528160   -1.194763
C        2.379279   -1.012122   -0.437604
H        3.061626   -1.853285   -0.523012
O        1.784881    1.239671   -0.635160
N        1.057325   -1.267079    0.143821
C        1.209067   -1.653527    1.572529
H        1.705185   -0.842262    2.108256
H        0.231119   -1.845601    2.022082
H        1.824478   -2.561225    1.655075
C        0.391321   -2.364748   -0.595261
H        0.278212   -2.073251   -1.640919
H        1.002108   -3.278195   -0.546597
H       -0.589883   -2.575326   -0.163557
Ni       0.120536    0.564713    0.060523
C       -2.520167   -0.402931   -0.652301
C       -1.640008   -0.112572    0.570161
H       -2.695254    0.520002   -1.222326
H       -2.006835   -1.083483   -1.345359
H       -1.508031   -1.027121    1.164738
H       -2.144460    0.613707    1.223114
C       -3.883545   -1.016422   -0.285200
H       -3.757314   -1.970146    0.242422
H       -4.449663   -0.348131    0.375265
H       -4.493801   -1.204429   -1.177731
C       -0.676040    2.488924   -0.321318
C       -0.150113    2.457449    0.946294
H       -1.743563    2.393169   -0.489264
H       -0.062367    2.794779   -1.162566
H       -0.782474    2.326906    1.819319
H        0.884932    2.735078    1.117801

35
Ni-C-c_046, G=-693.056328 a.u.
C       -2.508890    0.848598   -0.573128
H       -3.527543    0.988966   -0.919466
C       -1.682988    1.852736   -0.302751
H       -2.005871    2.885029   -0.411120
O       -2.094325   -0.449398   -0.396783
N       -0.328401    1.629267    0.180109
C       -0.255151    2.120047    1.595323
H       -0.944320    1.543518    2.215008
H        0.761777    2.001944    1.973111
H       -0.531317    3.181021    1.642704
C       -3.022634   -1.463054   -0.849158
H       -4.015601   -1.259997   -0.439208
H       -3.053900   -1.480546   -1.942232
H       -2.664296   -2.417317   -0.466863
C        0.596145    2.438229   -0.668617
H        1.619872    2.328924   -0.310407
H        0.529681    2.098366   -1.703380
H        0.318367    3.498779   -0.620741
Ni      -0.006091   -0.421774    0.198688
C        2.626262   -0.363319   -0.852116
C        1.894894   -0.284987    0.486072
H        2.487575   -1.349903   -1.310193
H        2.223765    0.364937   -1.567207
H        2.057077    0.671627    0.992055
H        2.211060   -1.082364    1.165493
C        4.137850   -0.103198   -0.680126
H        4.326698    0.896831   -0.273675
H        4.589304   -0.833229    0.000312
H        4.649571   -0.177989   -1.645420
C        0.173680   -2.529856    0.050523
C       -0.235575   -2.182860    1.315305
H        1.209933   -2.775426   -0.153551
H       -0.533822   -2.797713   -0.729361
H        0.463815   -2.138644    2.144720
H       -1.289428   -2.140843    1.581702

39
Ni-C-c_047, G=-999.106247 a.u.
C       -2.488356    0.806207   -0.648362
H       -3.518399    0.859851   -1.007324
C       -1.786135    1.900484   -0.354690
H       -2.233714    2.885232   -0.474958
N       -1.949629   -0.543056   -0.539053
P       -0.080050    1.675675    0.219323
C       -2.935049   -1.359030    0.223572
H       -3.916697   -1.353114   -0.269334
H       -2.589385   -2.392470    0.284488
H       -3.043478   -0.950864    1.230652
C       -1.817318   -1.094614   -1.922743
H       -1.473972   -2.129721   -1.867827
H       -2.779316   -1.071181   -2.452598
H       -1.089302   -0.502628   -2.481487
C        0.008210    2.492383    1.868732
H        1.030565    2.424491    2.253227
H       -0.274642    3.547900    1.798200
H       -0.660725    1.986997    2.570476
C        0.948580    2.753107   -0.862961
H        0.625199    3.796180   -0.783557
H        1.997657    2.687945   -0.559232
H        0.866094    2.432459   -1.904856
Ni       0.100777   -0.529742    0.256750
C        2.622122   -0.547794   -0.910773
C        2.031109   -0.331958    0.484739
H        2.248484   -1.483429   -1.350261
H        2.308390    0.255402   -1.590305
H        2.356663    0.624983    0.907094
H        2.355061   -1.111771    1.181700
C        4.163189   -0.602436   -0.881952
H        4.583571    0.328894   -0.486134
H        4.517280   -1.424811   -0.250669
H        4.563705   -0.753424   -1.890219
C        0.244933   -2.728791    0.545350
C       -0.035302   -2.135642    1.740834
H        1.264019   -2.964902    0.255648
H       -0.537604   -3.167688   -0.066458
H        0.745617   -1.879226    2.449051
H       -1.054574   -2.057547    2.108723

31
Ni-C-c_048, G=-976.379285 a.u.
C        2.756575   -0.412164   -0.742116
H        3.774856   -0.510092   -1.114267
C        2.131477   -1.498029   -0.276810
H        2.586107   -2.488205   -0.249589
N        0.771585   -1.426380    0.261021
C        0.841612   -1.695143    1.726156
H       -0.161024   -1.679827    2.159107
H        1.297763   -2.678403    1.912913
H        1.455114   -0.924136    2.195992
C       -0.024758   -2.490686   -0.400932
H       -1.036841   -2.519467    0.003896
H       -0.063751   -2.289295   -1.473016
H        0.446254   -3.471372   -0.240607
S        2.023399    1.171248   -0.784694
Ni      -0.005757    0.520902    0.113086
C       -2.608059   -0.216229   -0.816775
C       -1.854349   -0.037069    0.504708
H       -2.641730    0.737370   -1.361645
H       -2.074958   -0.913881   -1.477007
H       -1.850769   -0.969539    1.083864
H       -2.361089    0.714717    1.124056
C       -4.049658   -0.725683   -0.629063
H       -4.060947   -1.703931   -0.132451
H       -4.632509   -0.034535   -0.008167
H       -4.565248   -0.831165   -1.591876
C       -0.657317    2.529867    0.017016
C       -0.192656    2.249696    1.284417
H       -1.718841    2.504642   -0.206619
H       -0.021652    3.014447   -0.717028
H       -0.871726    1.990044    2.090399
H        0.829523    2.484708    1.563989

35
Ni-C-c_049, G=-1016.037303 a.u.
C        2.582493    0.937256    0.388616
H        3.603900    1.184878    0.663220
C        1.687082    1.891388    0.148593
H        1.972110    2.941954    0.220893
N        0.299950    1.661120   -0.229723
C        0.122191    2.188900   -1.623827
H       -0.924539    2.094791   -1.915778
H        0.412904    3.246251   -1.674222
H        0.745600    1.613482   -2.310761
C       -0.533950    2.473045    0.709431
H       -1.586118    2.383636    0.442413
H       -0.383606    2.115324    1.729439
H       -0.247385    3.531005    0.654537
S        2.189375   -0.774449    0.150622
C        2.348984   -1.439537    1.859181
H        1.645290   -0.953515    2.536599
H        2.141419   -2.510633    1.802779
H        3.375743   -1.295143    2.202225
Ni      -0.166110   -0.405796   -0.348525
C       -2.555283   -0.321231    1.046548
C       -2.080708   -0.131815   -0.392367
H       -2.401752   -1.360299    1.364221
H       -1.977507    0.302388    1.742346
H       -2.269006    0.877178   -0.771453
H       -2.564116   -0.840766   -1.070199
C       -4.051246    0.029174    1.203457
H       -4.243425    1.076490    0.944970
H       -4.671151   -0.597047    0.553209
H       -4.374495   -0.129923    2.237613
C       -0.469638   -2.493351   -0.658713
C       -0.258819   -1.867555   -1.866074
H       -1.471290   -2.734814   -0.318171
H        0.341749   -2.997967   -0.141542
H       -1.083486   -1.593222   -2.516070
H        0.733955   -1.826073   -2.308526

27
Ni-C-c_050, G=-899.921818 a.u.
C       -2.762630   -0.651141   -0.628225
H       -3.717865   -1.087353   -0.949237
C       -2.698388    0.768836   -0.307336
H       -3.586038    1.391195   -0.375735
O       -1.767161   -1.392973   -0.549317
P       -1.156441    1.253560    0.152041
C       -1.081241    3.029766    0.580251
H       -2.037661    3.521928    0.387555
H       -0.821872    3.134324    1.640291
H       -0.292372    3.512746   -0.006803
Ni       0.070660   -0.610684    0.094569
C        2.327701    0.826947   -0.721073
C        1.752274    0.219447    0.555757
H        2.363438    0.079089   -1.525022
H        1.690481    1.642645   -1.088273
H        1.573327    0.963695    1.339491
H        2.398880   -0.561521    0.965037
C        3.754073    1.370331   -0.488743
H        3.761249    2.143924    0.286655
H        4.434290    0.571176   -0.175829
H        4.147692    1.808505   -1.411882
C        0.954174   -2.569522   -0.246613
C        0.518912   -2.526559    1.046879
H        1.998441   -2.409272   -0.499571
H        0.300124   -2.918010   -1.042707
H        1.196008   -2.327614    1.872509
H       -0.491942   -2.834550    1.304137

23
Ni-C-c_051, G=-916.864545 a.u.
C       -2.842057   -0.259226    0.532625
H       -3.891457   -0.142593    0.831905
C       -2.371105   -1.566570    0.022606
H       -3.061178   -2.406775   -0.039191
O       -2.062848    0.691866    0.611072
S       -0.812414   -1.710267   -0.464132
Ni      -0.096669    0.421444   -0.058695
C        2.325453   -0.718166    0.617381
C        1.701909   -0.026951   -0.588979
H        2.284374   -0.068717    1.502030
H        1.784553   -1.639031    0.874227
H        1.631707   -0.670313   -1.473485
H        2.223420    0.893619   -0.861177
C        3.803422   -1.080939    0.336062
H        3.886389   -1.759274   -0.519107
H        4.394942   -0.184868    0.122370
H        4.236796   -1.576745    1.210628
C        0.390132    2.448820    0.467455
C       -0.014290    2.446287   -0.839435
H        1.442962    2.460577    0.735240
H       -0.323743    2.614627    1.271581
H        0.697492    2.447721   -1.659714
H       -1.058884    2.601142   -1.100598

23
Ni-C-c_052, G=-979.102695 a.u.
C       -2.515529   -1.466752    0.152379
H       -3.149960   -2.338412    0.156542
C       -2.780641   -0.188361    0.492255
H       -3.800760    0.037376    0.826526
O       -1.937745    0.807729    0.463595
Cl      -0.835691   -1.769592   -0.386122
Ni      -0.124787    0.458323   -0.108518
C        2.401702   -0.662961    0.613760
C        1.707584    0.013918   -0.569365
H        2.421153    0.017021    1.477766
H        1.832958   -1.545162    0.935118
H        1.632108   -0.660224   -1.434540
H        2.264522    0.902935   -0.889276
C        3.844847   -1.091932    0.289580
H        3.864574   -1.804983   -0.543216
H        4.457952   -0.228951    0.002796
H        4.319620   -1.570578    1.154810
C        0.407153    2.334000    0.556949
C        0.016854    2.408313   -0.766633
H        1.456175    2.320131    0.836289
H       -0.316353    2.503461    1.348504
H        0.744214    2.447975   -1.571760
H       -1.015283    2.630231   -1.019305

23
Ni-C-c_053, G=-618.731104 a.u.
C       -1.838939   -2.025637   -0.071702
H       -2.020251   -3.079337   -0.198691
C       -2.588863   -0.981638    0.313487
H       -3.636082   -1.159110    0.579199
O       -2.135720    0.250240    0.393307
F       -0.489843   -1.671112   -0.396018
Ni      -0.278559    0.341708   -0.107789
C        2.315091   -0.550882    0.535756
C        1.585387    0.220974   -0.563186
H        2.308673    0.029739    1.469593
H        1.784999   -1.488275    0.750132
H        1.558802   -0.344919   -1.507571
H        2.060607    1.190526   -0.754756
C        3.773808   -0.880845    0.167460
H        3.819074   -1.495893   -0.739141
H        4.348811    0.033658   -0.021702
H        4.271635   -1.431951    0.974731
C       -0.110980    2.206110    0.701703
C       -0.467565    2.304939   -0.633077
H        0.914479    2.360682    1.023877
H       -0.876907    2.194681    1.471472
H        0.266937    2.534876   -1.399116
H       -1.514398    2.367456   -0.914878

27
Ni-C-c_054, G=-633.987776 a.u.
C        2.657009   -0.541515   -0.576110
H        3.691112   -0.575896   -0.932350
C        1.966138   -1.684149   -0.414897
H        2.259711   -2.701423   -0.637087
O        2.135878    0.643553   -0.334570
O        0.604626   -1.502411   -0.026732
C        0.150028   -2.495021    0.901039
H        0.289878   -3.488242    0.459158
H        0.710343   -2.429029    1.840627
H       -0.911687   -2.325310    1.075833
Ni       0.273549    0.490441    0.109882
C       -2.350969   -0.341411   -0.687259
C       -1.616003    0.277433    0.503330
H       -2.277897    0.330365   -1.555023
H       -1.861208   -1.275589   -0.992431
H       -1.658544   -0.373522    1.390545
H       -2.083823    1.229610    0.784803
C       -3.838084   -0.621769   -0.404893
H       -3.955634   -1.322973    0.430836
H       -4.369208    0.300006   -0.137783
H       -4.336828   -1.055914   -1.280493
C        0.025628    2.458592   -0.455350
C        0.359274    2.397597    0.883914
H       -1.002264    2.595654   -0.777105
H        0.801526    2.578535   -1.204833
H       -0.395026    2.484232    1.660144
H        1.398016    2.469467    1.190231

31
Ni-C-c_055, G=-940.050945 a.u.
C        2.516468    1.076897   -0.743054
H        3.353165    1.682849   -1.118524
C        2.703454   -0.261723   -0.509748
H        3.653842   -0.758075   -0.680146
O        1.405279    1.725369   -0.557400
C        1.547405   -1.780487    1.761903
H        1.835286   -0.984532    2.454139
H        0.643512   -2.267645    2.142689
H        2.356291   -2.518479    1.714872
C        0.868354   -2.546407   -0.921304
H        0.695574   -2.251041   -1.959718
H        1.714367   -3.242347   -0.888528
H       -0.023759   -3.058169   -0.545995
P        1.230222   -1.044390    0.093683
Ni      -0.143434    0.710706    0.083003
C       -2.468328   -0.840982   -0.651174
C       -1.702555   -0.353288    0.585314
H       -2.732704    0.009191   -1.296168
H       -1.825986   -1.487219   -1.264529
H       -1.439229   -1.209798    1.221316
H       -2.348559    0.295624    1.194723
C       -3.755096   -1.610213   -0.303194
H       -3.531691   -2.495446    0.305394
H       -4.445567   -0.981557    0.272627
H       -4.280465   -1.946777   -1.206087
C       -1.338626    2.510069   -0.317735
C       -0.846730    2.594467    0.949428
H       -2.354300    2.178205   -0.509995
H       -0.768609    2.893216   -1.158751
H       -1.450168    2.331281    1.813201
H        0.123503    3.043868    1.136735

27
Ni-C-c_056, G=-956.990385 a.u.
C        2.524988   -0.905208   -0.752138
H        3.277047   -1.604031   -1.097007
C        2.639652    0.452060   -0.808219
H        3.576610    0.885510   -1.183183
O        1.720140    1.302046   -0.458133
S        0.958395   -1.518937   -0.212792
C        1.266161   -2.033318    1.534377
H        1.731022   -1.217917    2.091211
H        0.306228   -2.303233    1.982447
H        1.923246   -2.906353    1.527830
Ni       0.009348    0.555646    0.086815
C       -2.462494   -0.652645   -0.764003
C       -1.724141   -0.229554    0.509088
H       -2.576326    0.208247   -1.439066
H       -1.866912   -1.391462   -1.315723
H       -1.564913   -1.095522    1.167728
H       -2.323854    0.496496    1.074535
C       -3.855483   -1.243733   -0.482426
H       -3.782754   -2.132747    0.155983
H       -4.496230   -0.517703    0.033229
H       -4.359985   -1.537444   -1.411402
C       -0.829940    2.482854   -0.166907
C       -0.354371    2.365772    1.114403
H       -1.883566    2.354641   -0.394661
H       -0.192093    2.870727   -0.955281
H       -1.014104    2.140707    1.946972
H        0.663162    2.661239    1.350266

27
Ni-C-c_057, G=-1018.739043 a.u.
C       -2.531666    0.918806   -0.879372
H       -3.377490    1.209830   -1.486455
C       -1.808955    1.760976   -0.148835
H       -2.041263    2.820990   -0.105293
O       -0.710006    1.356535    0.577872
C       -0.423739    2.208392    1.726394
H       -1.283362    2.205854    2.400348
H        0.444638    1.783491    2.223967
H       -0.202567    3.220878    1.378572
Cl      -2.142317   -0.788783   -0.937855
Ni       0.122248   -0.547203    0.231697
C        2.198334    0.530520   -1.048706
C        1.941778   -0.001509    0.350688
H        2.186094   -0.288005   -1.778861
H        1.418558    1.246042   -1.345906
H        1.938841    0.770920    1.127681
H        2.610973   -0.813430    0.641786
C        3.569542    1.247396   -1.122834
H        3.609378    2.099036   -0.435900
H        4.384250    0.562459   -0.868184
H        3.738808    1.618136   -2.138694
C        0.599689   -2.543663    0.078142
C        0.340542   -2.210656    1.398593
H        1.616503   -2.646681   -0.289287
H       -0.173984   -2.981958   -0.548344
H        1.144825   -2.035232    2.107601
H       -0.650852   -2.355199    1.825608

27
Ni-C-c_058, G=-658.373701 a.u.
C        2.801396   -0.569623   -0.620786
H        3.806846   -0.558735   -1.014399
C        2.053170   -1.614425   -0.297829
H        2.402502   -2.635891   -0.393711
O        0.756253   -1.433559    0.148847
C        0.209741   -2.577047    0.866785
H        0.735644   -2.695960    1.817085
H       -0.843870   -2.368789    1.033886
H        0.316465   -3.469691    0.245725
F        2.254517    0.687179   -0.469209
Ni       0.132513    0.544231    0.134017
C       -2.307214   -0.424553   -0.748640
C       -1.709790    0.230782    0.487109
H       -2.299967    0.280254   -1.589208
H       -1.716099   -1.294724   -1.061900
H       -1.650396   -0.423212    1.367996
H       -2.225979    1.152098    0.765814
C       -3.762853   -0.874729   -0.485978
H       -3.813868   -1.609431    0.324995
H       -4.395623   -0.024122   -0.213024
H       -4.180313   -1.333631   -1.387970
C       -0.161798    2.504135   -0.410190
C        0.172627    2.436954    0.929961
H       -1.189679    2.642018   -0.732397
H        0.603619    2.665616   -1.167161
H       -0.579798    2.511686    1.709873
H        1.207808    2.538968    1.251421

35
Ni-C-c_059, G=-979.697393 a.u.
C       -2.724179    0.521082   -0.555966
H       -3.767808    0.464997   -0.855739
C       -2.072729    1.669061   -0.348412
H       -2.604303    2.608538   -0.472643
O       -2.113221   -0.698606   -0.381894
C       -0.232729    2.468163    1.768186
H       -0.825846    1.929280    2.511897
H        0.807881    2.497793    2.105808
H       -0.606442    3.494006    1.685318
C       -2.896955   -1.836329   -0.818905
H       -3.912453   -1.760165   -0.421322
H       -2.914918   -1.880299   -1.911425
H       -2.419887   -2.726356   -0.413786
C        0.561142    2.716827   -1.016009
H        1.619327    2.764802   -0.742175
H        0.478183    2.338840   -2.038376
H        0.141682    3.727351   -0.972931
P       -0.336040    1.605050    0.143860
Ni       0.062913   -0.595089    0.201393
C        2.674028   -0.324132   -0.853338
C        1.949983   -0.262470    0.490852
H        2.454901   -1.266165   -1.372072
H        2.324582    0.476914   -1.516160
H        2.131071    0.689430    1.000605
H        2.271565   -1.061067    1.168167
C        4.201252   -0.199082   -0.677231
H        4.469254    0.749766   -0.199023
H        4.596445   -1.010896   -0.056749
H        4.703766   -0.241741   -1.649429
C        0.380323   -2.777464    0.089636
C       -0.071609   -2.449163    1.333154
H        1.438867   -2.913136   -0.106102
H       -0.290981   -3.085949   -0.707533
H        0.609304   -2.314221    2.168395
H       -1.130563   -2.465074    1.581726

27
Ni-C-c_060, G=-956.966575 a.u.
C       -2.558452    1.122220   -0.606688
H       -3.501247    1.494842   -0.998969
C       -1.629084    2.003400   -0.234347
H       -1.702044    3.084335   -0.288285
O       -0.379256    1.533991    0.218947
C        0.219803    2.417273    1.180593
H       -0.365036    2.419653    2.106637
H        1.230455    2.065166    1.371049
H        0.261232    3.430630    0.765927
S       -2.314488   -0.609400   -0.530791
Ni      -0.098259   -0.509916    0.134530
C        2.434829    0.349207   -0.824968
C        1.835173   -0.336498    0.402125
H        2.225430   -0.252409   -1.721529
H        1.951236    1.319609   -0.996305
H        1.985532    0.245048    1.322827
H        2.307320   -1.313336    0.562011
C        3.957218    0.558981   -0.717230
H        4.208690    1.189344    0.144721
H        4.478760   -0.397279   -0.590159
H        4.356309    1.043567   -1.616945
C        0.086979   -2.545735   -0.198182
C       -0.110141   -2.300353    1.151723
H        1.082331   -2.712820   -0.598493
H       -0.739741   -2.833184   -0.838958
H        0.722969   -2.268687    1.846947
H       -1.103024   -2.369327    1.585604

31
Ni-C-c_061, G=-996.625775 a.u.
C       -2.122476    1.597667   -0.672793
H       -2.961226    2.138953   -1.097094
C       -1.094424    2.257144   -0.139445
H       -1.057177    3.341625   -0.088804
O        0.017889    1.618706    0.368214
C        0.840775    2.481928    1.204545
H        0.290224    2.736281    2.113495
H        1.741067    1.927401    1.450243
H        1.103012    3.382401    0.643776
S       -2.090234   -0.165238   -0.835551
C       -3.425654   -0.684187    0.320108
H       -4.372966   -0.261966   -0.021327
H       -3.486254   -1.774216    0.267049
H       -3.208463   -0.360690    1.339382
Ni       0.147804   -0.494986    0.123737
C        2.647229    0.062592   -0.835003
C        2.045789   -0.554863    0.420934
H        2.397150   -0.549109   -1.712454
H        2.237085    1.063390   -1.021426
H        2.205989    0.027028    1.336244
H        2.412552   -1.569530    0.592797
C        4.186496    0.165825   -0.730147
H        4.485330    0.797264    0.113579
H        4.638353   -0.821648   -0.591165
H        4.597775    0.602783   -1.645984
C        0.083572   -2.557005   -0.182905
C       -0.116169   -2.265664    1.154420
H        1.053672   -2.877035   -0.550853
H       -0.752826   -2.733605   -0.853383
H        0.687498   -2.351742    1.879252
H       -1.119486   -2.184455    1.566850

27
Ni-C-c_062, G=-1222.887657 a.u.
C       -2.460368   -1.319453   -0.633288
H       -3.285415   -2.001010   -0.841197
C       -2.759454    0.036852   -0.344066
H       -3.794345    0.370490   -0.317132
S       -0.917809   -1.971766   -0.680122
P       -1.423836    1.064433   -0.103237
C       -1.994740    2.743978    0.362608
H       -3.058750    2.869578    0.145337
H       -1.823965    2.903074    1.434137
H       -1.419896    3.497259   -0.185543
Ni       0.380557   -0.134286    0.083856
C        2.252340    0.655437   -1.082805
C        1.655168    1.338459    0.120275
H        1.777177   -0.375017   -1.227212
H        1.981360    1.182544   -2.002178
H        1.237426    2.329466   -0.044309
H        2.241488    1.294185    1.038628
C        3.767653    0.392234   -1.005430
H        4.308917    1.342454   -0.976749
H        4.033619   -0.176515   -0.108518
H        4.106666   -0.170884   -1.879624
C        1.476638   -1.408028    1.546356
C        0.549474   -0.671958    2.230310
H        2.507121   -1.075030    1.460695
H        1.270530   -2.429231    1.239357
H        0.812775    0.260872    2.719530
H       -0.428094   -1.085583    2.463560

31
Ni-C-c_063, G=-1324.795288 a.u.
C       -2.967978   -0.109205   -0.737030
H       -3.968863   -0.327813   -1.091320
C       -2.507167    1.081269   -0.365809
H       -3.192145    1.927010   -0.420431
P       -0.798698    1.340877    0.219907
C       -1.004891    2.032804    1.915668
H       -0.022322    2.285008    2.326237
H       -1.622911    2.936229    1.896665
H       -1.472939    1.289306    2.566509
C       -0.200195    2.763637   -0.783083
H        0.803488    3.049277   -0.454745
H       -0.158600    2.488364   -1.840340
H       -0.866148    3.624029   -0.661707
Cl      -1.964365   -1.562087   -0.700826
Ni       0.252416   -0.646224    0.162019
C        2.633475    0.406246   -0.865700
C        1.953051    0.220480    0.487817
H        2.688308   -0.545936   -1.408365
H        2.055222    1.088834   -1.500375
H        1.846099    1.166982    1.027683
H        2.498300   -0.472654    1.135977
C        4.063065    0.964978   -0.700264
H        4.053423    1.938189   -0.197064
H        4.687632    0.286330   -0.109520
H        4.535870    1.094071   -1.679504
C        1.143796   -2.668772    0.035719
C        0.672555   -2.472098    1.300520
H        2.188277   -2.503392   -0.209996
H        0.545972   -3.167747   -0.723702
H        1.321113   -2.144574    2.107614
H       -0.327012   -2.790941    1.588265

31
Ni-C-c_064, G=-1263.026008 a.u.
C       -2.877917   -0.119354   -0.798212
H       -3.880267   -0.304342   -1.185856
C       -2.504787    1.138370   -0.469650
H       -3.172237    1.990795   -0.583505
P       -0.840569    1.311855    0.184074
C       -1.022086    1.921420    1.921816
H       -0.036578    2.095049    2.365171
H       -1.598602    2.852666    1.951434
H       -1.543017    1.161949    2.511322
C       -0.110970    2.774661   -0.676350
H        0.886971    2.992688   -0.285000
H       -0.031629    2.566647   -1.746880
H       -0.747667    3.654939   -0.534158
S       -1.866592   -1.538438   -0.649005
Ni       0.150865   -0.669602    0.119813
C        2.644826    0.409724   -0.815125
C        1.893663    0.179351    0.501498
H        2.717843   -0.529542   -1.381304
H        2.080622    1.097092   -1.459643
H        1.826483    1.120856    1.063795
H        2.454055   -0.517491    1.140404
C        4.063811    0.972574   -0.615136
H        4.035002    1.937237   -0.093042
H        4.676132    0.290835   -0.012133
H        4.574789    1.124490   -1.574336
C        1.075577   -2.660735   -0.026221
C        0.598290   -2.491433    1.241457
H        2.112676   -2.452117   -0.269414
H        0.486149   -3.160213   -0.789220
H        1.237638   -2.141739    2.046154
H       -0.391014   -2.841233    1.519932

35
Ni-C-c_065, G=-1302.681983 a.u.
C       -2.772414    0.683763   -0.447450
H       -3.820393    0.727730   -0.736827
C       -2.021910    1.777117   -0.278078
H       -2.464676    2.762940   -0.420215
P       -0.260528    1.632013    0.177457
C       -0.111742    2.522533    1.784792
H        0.938256    2.544031    2.092056
H       -0.476810    3.551057    1.697310
H       -0.688216    2.000769    2.553508
C        0.596318    2.734267   -1.023673
H        1.666834    2.766064   -0.801790
H        0.460309    2.361182   -2.042256
H        0.194893    3.750875   -0.958821
S       -2.152056   -0.951806   -0.086371
C       -2.408412   -1.798155   -1.698400
H       -2.132228   -2.845219   -1.556232
H       -3.467123   -1.745345   -1.962361
H       -1.794026   -1.347383   -2.479307
Ni       0.210118   -0.545236    0.326327
C        2.618856   -0.323404   -1.051231
C        2.108441   -0.097965    0.372705
H        2.340713   -1.323808   -1.410154
H        2.155154    0.389443   -1.745030
H        2.335250    0.914272    0.723706
H        2.564970   -0.794617    1.083029
C        4.152423   -0.179653   -1.139070
H        4.474082    0.820388   -0.827363
H        4.655111   -0.909548   -0.495205
H        4.495949   -0.341329   -2.166452
C        0.623706   -2.713722    0.627803
C        0.377786   -2.143318    1.841400
H        1.636303   -2.850095    0.261078
H       -0.159498   -3.227034    0.076305
H        1.181988   -1.803442    2.486200
H       -0.617618   -2.154404    2.278965

23
Ni-C-c_066, G=-1302.087963 a.u.
C        2.120413   -1.860231    0.019277
H        2.554481   -2.858420    0.069684
C        2.935199   -0.875468   -0.369853
H        3.978154   -0.948113   -0.643798
S        0.435176   -1.759935    0.471806
Cl       2.311257    0.779706   -0.482347
Ni      -0.072379    0.396618    0.202937
C       -2.599368   -0.613150   -0.719275
C       -1.920893   -0.096098    0.545155
H       -2.510550    0.122517   -1.531117
H       -2.091536   -1.519502   -1.066127
H       -1.917924   -0.843675    1.344515
H       -2.410263    0.810363    0.921329
C       -4.091198   -0.918355   -0.485476
H       -4.218916   -1.679152    0.293491
H       -4.638127   -0.021581   -0.169070
H       -4.561885   -1.293143   -1.402342
C       -0.609862    2.337892   -0.465289
C       -0.266375    2.384469    0.866205
H       -1.645985    2.267640   -0.780170
H        0.107592    2.588394   -1.242354
H       -1.016212    2.354920    1.650380
H        0.736108    2.664055    1.179882

27
Ni-C-c_067, G=-1279.967144 a.u.
C        2.518781    1.366674    0.566610
C        1.584130    2.234418    0.136909
S        2.143875   -0.365804    0.627671
S       -0.015391    1.847855   -0.449802
C        3.151822   -0.991917   -0.780027
H        4.201955   -0.750824   -0.599947
H        3.042197   -2.078840   -0.822942
H        2.814639   -0.539355   -1.714432
H        3.493894    1.671663    0.933745
H        1.821735    3.298785    0.143904
Ni      -0.193791   -0.352459   -0.108007
C       -2.939012    0.407992    0.532393
C       -2.078866   -0.133244   -0.607934
H       -2.841046   -0.228658    1.423775
H       -2.580396    1.400899    0.825158
H       -2.109099    0.529631   -1.479699
H       -2.430990   -1.123126   -0.925907
C       -4.427694    0.495552    0.149150
H       -4.572073    1.157591   -0.713002
H       -4.830467   -0.489796   -0.117299
H       -5.026626    0.889598    0.979551
C       -0.614316   -2.237756    0.783716
C       -0.189439   -2.439368   -0.507412
H       -1.669595   -2.203741    1.032300
H        0.073028   -2.316986    1.621395
H       -0.891204   -2.574540   -1.323963
H        0.842034   -2.700382   -0.724755

27
Ni-C-c_068, G=-1341.726937 a.u.
C       -2.366331    1.379705   -0.519349
H       -2.956253    2.284884   -0.641460
C       -2.917339    0.202772   -0.800842
H       -3.934146    0.070737   -1.151990
S       -0.665387    1.619411   -0.053449
C       -0.866825    2.313215    1.641885
H        0.138140    2.500118    2.025669
H       -1.404361    3.260753    1.566205
H       -1.398671    1.613312    2.286992
Cl      -2.056968   -1.317710   -0.645765
Ni       0.230584   -0.515218    0.183647
C        2.552551    0.474834   -0.983784
C        1.995825    0.238597    0.413024
H        2.580234   -0.463144   -1.553297
H        1.916977    1.170059   -1.545417
H        1.883041    1.161474    0.993019
H        2.594733   -0.467415    0.993659
C        3.984342    1.053633   -0.911342
H        3.997489    2.012427   -0.382395
H        4.663991    0.368513   -0.393872
H        4.371377    1.217770   -1.922252
C        0.981253   -2.507102    0.196355
C        0.558778   -2.166849    1.458589
H        2.028729   -2.453098   -0.083961
H        0.333620   -3.048722   -0.489638
H        1.254817   -1.832261    2.222206
H       -0.444946   -2.411653    1.800398

29
Ni-C-c_069, G=-1157.092472 a.u.
C       -2.070022    0.550553    0.246871
C       -1.927705   -0.765148   -0.171985
C       -3.044086   -1.586903   -0.290294
C       -4.298277   -1.055992    0.021325
C       -4.427849    0.269935    0.442307
C       -3.303790    1.091912    0.559864
H       -2.934222   -2.615071   -0.617972
H       -5.176038   -1.687392   -0.067452
H       -5.406563    0.671989    0.681981
H       -3.373973    2.124441    0.885034
F       -0.939491    1.334502    0.353126
Cl      -0.311810   -1.382905   -0.552745
Ni       1.091807    0.558082   -0.160300
C        3.006330   -1.158024    0.825052
C        2.737114   -0.360671   -0.440079
H        3.200746   -0.483907    1.668280
H        2.142342   -1.776790    1.098484
H        2.493656   -0.971915   -1.319679
H        3.542100    0.333991   -0.689325
C        4.232480   -2.082647    0.628514
H        4.063058   -2.798735   -0.182073
H        5.130369   -1.502628    0.392695
H        4.420571   -2.645439    1.548415
C        1.978211    2.299704    0.452401
C        1.711723    2.369045   -0.903849
H        2.976573    2.086468    0.823116
H        1.270246    2.694435    1.179446
H        2.486710    2.202631   -1.646697
H        0.785251    2.809910   -1.268076

31
Ni-C-c_070, G=-1133.772590 a.u.
C        4.121504   -0.824875    0.616215
C        4.648580    0.271276   -0.105883
C        3.942260    1.225344   -0.806492
C        2.812052   -1.216663    0.808985
C        2.542686    1.324304   -0.960499
C        1.574980   -0.659091    0.354428
C        1.546478    0.518431   -0.461883
H        4.861041   -1.460430    1.097135
H        5.731008    0.366017   -0.105807
H        4.518707    1.998908   -1.305844
H        2.678632   -2.108534    1.415367
H        2.178344    2.154582   -1.560269
F        0.303232    0.925871   -0.825501
S        0.146171   -1.474327    0.829430
Ni      -1.754170   -0.337762    0.023323
C       -2.444539    1.585495    1.063448
C       -3.141766    0.953014   -0.101508
H       -3.047295    1.521519    1.975224
H       -1.536034    0.927514    1.351913
H       -3.062562    1.476814   -1.058044
H       -4.138441    0.549746    0.075956
C       -1.869634    2.990811    0.838318
H       -1.228229    3.015623   -0.048314
H       -2.684213    3.705885    0.689748
H       -1.281142    3.319851    1.700242
C       -2.886686   -1.991961   -0.573771
C       -2.258994   -1.435069   -1.667531
H       -3.931712   -1.789024   -0.360296
H       -2.433359   -2.814873   -0.026182
H       -2.797016   -0.780550   -2.347531
H       -1.300292   -1.815430   -2.010691

29
Ni-C-c_071, G=-1095.337366 a.u.
C       -2.081176    0.529253    0.164457
C       -1.805884   -0.799725   -0.149065
C       -2.921275   -1.659184   -0.171317
C       -4.202997   -1.184964    0.104860
C       -4.419315    0.161652    0.413675
C       -3.334397    1.041255    0.444797
H       -2.763340   -2.706675   -0.410060
H       -5.041894   -1.874930    0.079048
H       -5.418312    0.527795    0.628876
H       -3.449668    2.094616    0.679474
F       -1.000516    1.408906    0.197435
S       -0.167088   -1.369094   -0.505232
Ni       0.951550    0.521002   -0.216465
C        3.068214   -1.148774    0.772078
C        2.612827   -0.424274   -0.490116
H        3.138478   -0.445145    1.613363
H        2.321841   -1.897973    1.057037
H        2.447019   -1.112838   -1.324523
H        3.337682    0.337316   -0.802843
C        4.435275   -1.831781    0.578169
H        4.394256   -2.570644   -0.230776
H        5.214402   -1.102308    0.324660
H        4.745777   -2.351151    1.492727
C        1.847958    2.223427    0.623143
C        1.635656    2.431813   -0.720766
H        2.818952    1.924892    1.005485
H        1.119902    2.551365    1.361388
H        2.428364    2.307624   -1.451959
H        0.731861    2.923179   -1.073571

33
Ni-C-c_072, G=-1134.984470 a.u.
C       -2.112918    0.584155    0.230368
C       -1.834444   -0.724034   -0.159393
C       -2.886389   -1.504565   -0.653641
C       -4.172417   -0.966051   -0.730147
C       -4.414069    0.347849   -0.320901
C       -3.373783    1.145864    0.166900
H       -2.692388   -2.522685   -0.976703
H       -4.985349   -1.573609   -1.113870
H       -5.415080    0.762329   -0.383973
H       -3.533821    2.170035    0.486475
F       -1.063030    1.354809    0.694821
S       -0.166120   -1.373754   -0.039229
C       -0.113249   -1.884841    1.733734
H       -0.825029   -2.700217    1.876037
H        0.898977   -2.241582    1.934655
H       -0.356069   -1.045769    2.387344
Ni       0.978254    0.650235   -0.047950
C        3.258926   -1.097868    0.108939
C        2.581188   -0.089778   -0.805256
H        3.454878   -0.656325    1.095237
H        2.617272   -1.973084    0.269062
H        2.199158   -0.529898   -1.734968
H        3.240130    0.749442   -1.042291
C        4.597145   -1.573410   -0.497864
H        4.442913   -2.045430   -1.473827
H        5.291315   -0.736675   -0.629599
H        5.071416   -2.306060    0.163470
C        1.879779    2.409119    0.654957
C        1.389467    2.643149   -0.606246
H        2.929866    2.191726    0.827807
H        1.282104    2.634735    1.536693
H        2.028015    2.616378   -1.484286
H        0.390369    3.049330   -0.749097

35
Ni-C-c_073, G=-1190.557576 a.u.
C       -4.492257    0.679648   -0.480607
C       -4.114460   -0.509627   -1.037134
C       -2.872406   -1.188661   -0.877548
C       -3.710873    1.499195    0.383474
C       -1.729285   -0.811227   -0.228947
C       -2.416780    1.371616    0.810742
C       -1.382389    0.391799    0.524244
H       -5.494976    1.036644   -0.698248
H       -4.841040   -1.027187   -1.657103
H       -2.831163   -2.166148   -1.349754
H       -4.221916    2.385131    0.753262
H       -2.088637    2.179493    1.451859
N       -0.145412    0.545798    0.972161
C        0.122934    1.611055    1.948053
H       -0.621974    1.610443    2.751319
H        1.091985    1.428689    2.409262
H        0.142051    2.606567    1.485655
Cl      -0.452616   -2.042651   -0.278518
Ni       1.402264   -0.493432    0.305695
C        2.123142    1.617919   -1.329494
C        2.551099    1.025107    0.006231
H        2.183861    0.862183   -2.124577
H        1.078076    1.948725   -1.285206
H        2.411283    1.710812    0.844386
H        3.591560    0.689586   -0.005657
C        3.016452    2.816460   -1.718882
H        2.962888    3.610855   -0.966524
H        4.064381    2.513638   -1.816930
H        2.693597    3.234500   -2.678331
C        2.865493   -1.838259   -0.420151
C        2.936867   -1.735753    0.950781
H        3.537699   -1.283299   -1.067236
H        2.319599   -2.650536   -0.893466
H        3.666896   -1.098047    1.440147
H        2.419573   -2.447104    1.592785

35
Ni-C-c_074, G=-830.204606 a.u.
C        4.649914    0.500344    0.292505
C        4.281646   -0.799307    0.505908
C        2.969686   -1.344910    0.423168
C        3.798716    1.588754   -0.060001
C        1.795479   -0.724126    0.139666
C        2.443845    1.652814   -0.257596
C        1.411047    0.638082   -0.171792
H        5.704446    0.739883    0.395352
H        5.062701   -1.508678    0.763102
H        2.873595   -2.411135    0.612040
H        4.314980    2.536602   -0.193708
H        2.081527    2.637950   -0.519968
N        0.125773    0.893254   -0.377239
C       -0.238381    2.269149   -0.729479
H        0.248717    2.583662   -1.660908
H       -1.311251    2.338228   -0.879945
H        0.033256    2.975166    0.065076
F        0.711989   -1.578179    0.143349
Ni      -1.165739   -0.606974   -0.221153
C       -3.078168    1.131108    0.914593
C       -2.806226    0.369477   -0.376107
H       -3.207668    0.425438    1.745133
H       -2.229256    1.771405    1.182600
H       -2.643596    1.009089   -1.250948
H       -3.616088   -0.327770   -0.607672
C       -4.347663    2.000744    0.795387
H       -4.243622    2.750166    0.002715
H       -5.227137    1.389178    0.566647
H       -4.537688    2.527311    1.736682
C       -2.153167   -2.314067    0.476318
C       -1.980469   -2.406739   -0.885616
H       -3.101246   -2.013203    0.910820
H       -1.431337   -2.752435    1.162506
H       -2.781303   -2.178566   -1.582333
H       -1.114216   -2.914111   -1.306095

43
Ni-C-c_075, G=-864.864629 a.u.
C        4.090487   -0.319139   -0.760239
C        2.931427   -0.985337   -0.252299
C        1.732048   -0.486309    0.181509
C        4.408274    1.006154   -0.675273
C        1.317937    0.920998    0.150755
C        3.613469    2.020617   -0.064604
C        2.300057    1.981678    0.308172
H        4.837981   -0.977983   -1.194714
H        3.039724   -2.063033   -0.236348
H        5.380848    1.314082   -1.048928
H        4.116032    2.971575    0.098484
C       -0.399011    2.570077    0.116502
H        0.117760    3.161189   -0.649060
H       -1.466748    2.642937   -0.061209
H       -0.197195    3.021402    1.096819
H        1.912073    2.900413    0.733638
C        0.924876   -2.804013    0.444248
H        1.111187   -3.007927   -0.611330
H        1.776908   -3.162782    1.035615
H        0.044753   -3.362363    0.764678
C        0.430047   -1.150163    2.124566
H        0.233720   -0.098492    2.327814
H       -0.443416   -1.735027    2.421577
H        1.298830   -1.480561    2.707171
N        0.023927    1.167553    0.084268
N        0.676209   -1.362904    0.658995
Ni      -1.108917   -0.435938   -0.235969
C       -3.457223    1.020415    0.471543
C       -2.672296    0.583221   -0.764953
H       -3.860726    0.140464    0.989467
H       -2.807850    1.525142    1.198799
H       -2.278394    1.420274   -1.350114
H       -3.305262   -0.012595   -1.429375
C       -4.624629    1.959977    0.108461
H       -4.262505    2.879770   -0.365356
H       -5.317811    1.476607   -0.588846
H       -5.188139    2.240889    1.004878
C       -2.319589   -2.170589   -0.247146
C       -1.675777   -2.044341   -1.454871
H       -3.346034   -1.845788   -0.117470
H       -1.931234   -2.812648    0.538226
H       -2.166474   -1.608136   -2.318803
H       -0.749876   -2.573170   -1.659546

33
Ni-C-c_076, G=-766.912981 a.u.
C        4.251616   -0.238352    0.481842
C        3.241779   -1.142674    0.559018
C        1.898551   -0.720905    0.243484
C        1.645555    0.722835   -0.134104
C        2.786648    1.619767   -0.205924
C        4.021472    1.146164    0.092982
H        5.269364   -0.541235    0.710175
H        3.397128   -2.178646    0.839911
H        2.658691    2.655187   -0.494100
H        4.878148    1.811271    0.045837
O        0.921581   -1.494728    0.254439
N        0.389933    0.991074   -0.365782
C       -0.029000    2.324307   -0.783656
H       -0.310139    2.281289   -1.842365
H       -0.916658    2.609188   -0.216272
H        0.737495    3.087227   -0.648839
Ni      -0.838914   -0.586268   -0.189891
C       -2.888788    0.980746    0.909988
C       -2.488550    0.368791   -0.432336
H       -3.081316    0.188974    1.645328
H       -2.074475    1.588771    1.328616
H       -2.294033    1.121513   -1.204034
H       -3.262860   -0.306713   -0.807093
C       -4.151356    1.858423    0.782902
H       -3.989069    2.691053    0.089056
H       -5.000306    1.274094    0.412288
H       -4.427212    2.276817    1.756743
C       -1.876404   -2.366476    0.367495
C       -1.599552   -2.419997   -0.972757
H       -2.861728   -2.091258    0.730574
H       -1.181865   -2.777497    1.096279
H       -2.350029   -2.183573   -1.720960
H       -0.675535   -2.866429   -1.332833

35
Ni-C-c_077, G=-805.830341 a.u.
C        4.203078   -0.829661    0.418524
C        2.920433   -1.367705    0.349655
C        1.665843   -0.765860    0.115569
C        4.615789    0.490862    0.270068
C        1.403188    0.668371   -0.139026
C        3.790616    1.589404    0.009585
C        2.414773    1.669475   -0.166694
H        4.991509   -1.553812    0.617808
H        2.834591   -2.441420    0.498467
H        5.679937    0.690256    0.365777
H        4.305519    2.546008   -0.069175
O        0.627754   -1.522335    0.112153
N        0.104872    0.934843   -0.345397
H        2.058006    2.675076   -0.354310
C       -0.263954    2.308808   -0.647691
H       -0.023694    2.991693    0.180941
H        0.252708    2.677737   -1.546053
H       -1.333626    2.374377   -0.831692
Ni      -1.056399   -0.615221   -0.206126
C       -3.139728    1.083305    0.844464
C       -2.739374    0.324860   -0.423461
H       -3.258640    0.374604    1.676699
H       -2.340238    1.769627    1.151763
H       -2.615348    0.999114   -1.281419
H       -3.532644   -0.385610   -0.692058
C       -4.447250    1.879864    0.684856
H       -4.355255    2.633730   -0.107043
H       -5.280865    1.219766    0.414876
H       -4.716785    2.399152    1.613232
C       -2.049094   -2.306574    0.536029
C       -1.856553   -2.448853   -0.818264
H       -3.003622   -1.988038    0.942641
H       -1.322281   -2.701262    1.239683
H       -2.649190   -2.244236   -1.531041
H       -0.973655   -2.953569   -1.198700

39
Ni-C-c_078, G=-845.459634 a.u.
C       -4.244194    0.486442   -0.343509
C       -2.998306    1.091720   -0.020010
C       -1.766664    0.533663    0.203053
C       -4.557801   -0.845233   -0.365752
C       -1.341156   -0.864539    0.102780
C       -3.677392   -1.920225   -0.069949
C       -2.322489   -1.927329    0.138489
H       -5.045583    1.187192   -0.561609
H       -3.039433    2.174201    0.035026
H       -5.585515   -1.112748   -0.593860
H       -4.148665   -2.899287   -0.019672
O       -0.699320    1.337084    0.543671
N       -0.038820   -1.102203    0.066585
H       -1.909924   -2.907702    0.338849
C        0.394578   -2.501518    0.063435
H        1.477917   -2.554345    0.033466
H        0.068998   -3.018688    0.974621
H        0.002571   -3.044693   -0.805640
C       -0.947571    2.636903    1.123853
H       -1.758544    2.563367    1.851857
H       -0.028329    2.919429    1.632581
H       -1.190826    3.370148    0.349538
Ni       1.135737    0.475275   -0.148512
C        3.466496   -0.936882    0.615996
C        2.722281   -0.498568   -0.642307
H        3.834282   -0.058176    1.160808
H        2.799041   -1.464964    1.309230
H        2.357325   -1.331429   -1.250898
H        3.353850    0.130358   -1.276543
C        4.662565   -1.850718    0.278011
H        4.333511   -2.768328   -0.222948
H        5.372495   -1.343793   -0.384692
H        5.196534   -2.136421    1.190620
C        2.282402    2.245738   -0.065845
C        1.649751    2.149255   -1.283202
H        3.322889    1.964894    0.054751
H        1.861214    2.831449    0.746264
H        2.163200    1.782442   -2.166608
H        0.693673    2.635892   -1.462512

43
Ni-C-c_079, G=-1151.490694 a.u.
C       -4.026546   -0.167260   -1.129147
C       -3.006291    0.650956   -0.544460
C       -1.828642    0.295728    0.053536
C       -4.213681   -1.506763   -0.944839
C       -1.272402   -1.050780    0.218855
C       -3.420217   -2.372921   -0.127281
C       -2.176323   -2.181147    0.400028
H       -4.772168    0.364174   -1.715351
H       -3.211372    1.716484   -0.612794
H       -5.092069   -1.956465   -1.400138
H       -3.867452   -3.342746    0.080998
C        0.563094   -2.497218    0.687768
H        0.286445   -3.253927   -0.056749
H        1.645117   -2.461716    0.755423
H        0.185323   -2.820113    1.666047
H       -1.784496   -3.007255    0.982675
C       -1.304967    3.207211    0.257675
H       -1.350228    3.353254   -0.825711
H       -2.301357    3.365774    0.683922
H       -0.634989    3.966601    0.674559
C       -0.807041    1.465062    2.515750
H       -0.518056    0.472664    2.870976
H       -0.135244    2.200222    2.970430
H       -1.834348    1.678815    2.826605
N        0.039285   -1.172629    0.334735
P       -0.626240    1.545221    0.675807
Ni       1.222064    0.377432   -0.245703
C        3.661722   -0.916127    0.389382
C        2.700553   -0.773605   -0.792402
H        4.146695    0.045656    0.599918
H        3.128796   -1.186013    1.312434
H        2.259625   -1.725107   -1.103887
H        3.215491   -0.345171   -1.657861
C        4.753706   -1.972459    0.123564
H        4.316090   -2.964725   -0.035632
H        5.336194   -1.718023   -0.768714
H        5.444078   -2.038619    0.971717
C        2.417997    2.087374   -0.721468
C        1.648676    1.746887   -1.806837
H        3.454634    1.776214   -0.651021
H        2.103775    2.861098   -0.027098
H        2.048164    1.159600   -2.626682
H        0.694336    2.231695   -1.995385

33
Ni-C-c_080, G=-1089.869874 a.u.
C        1.884748   -0.713561    0.328504
C        1.589437    0.552383   -0.405061
C        2.663879    1.518557   -0.547927
C        3.854973    1.304954    0.070603
C        4.102778    0.111954    0.844477
C        3.147525   -0.854438    0.982556
H        2.489759    2.445189   -1.079514
H        4.637679    2.054412    0.004922
H        5.072679   -0.012970    1.316267
H        3.337276   -1.759907    1.548856
N        0.367609    0.706268   -0.860719
C        0.064865    1.783247   -1.800882
H        0.942645    2.115756   -2.357581
H       -0.678212    1.415025   -2.511494
H       -0.373792    2.636711   -1.269647
S        0.782168   -1.970869    0.258322
Ni      -1.039289   -0.558734   -0.312303
C       -2.125099    1.580593    1.167083
C       -2.400501    0.830971   -0.131888
H       -2.107227    0.882726    2.015505
H       -1.136699    2.057267    1.138297
H       -2.330243    1.467224   -1.018195
H       -3.387852    0.361810   -0.126305
C       -3.196864    2.657879    1.437150
H       -3.227426    3.397672    0.629600
H       -4.193343    2.211345    1.522486
H       -2.981214    3.184780    2.372823
C       -2.442108   -2.027853    0.482363
C       -2.472289   -2.042876   -0.885659
H       -3.174736   -1.473687    1.060686
H       -1.822875   -2.725303    1.040041
H       -3.229421   -1.500769   -1.444624
H       -1.852916   -2.733559   -1.453686

35
Ni-C-c_081, G=-1128.787124 a.u.
C        4.584879    0.766563    0.322414
C        4.305625   -0.572627    0.523462
C        3.068193   -1.234315    0.478159
C        3.647500    1.762632    0.001910
C        1.773157   -0.794465    0.189396
C        2.294607    1.663837   -0.259620
C        1.392266    0.546125   -0.288043
H        5.617646    1.085356    0.438567
H        5.152358   -1.209958    0.771651
H        3.118116   -2.295648    0.709205
H        4.044556    2.775159   -0.052478
H        1.821897    2.619046   -0.458173
N        0.139778    0.693063   -0.733909
C       -0.165084    1.894921   -1.507335
H        0.680284    2.184321   -2.142787
H       -1.010956    1.688686   -2.161912
H       -0.430649    2.756184   -0.876577
S        0.500366   -1.953906    0.325666
Ni      -1.258463   -0.586273   -0.244210
C       -2.590248    1.548895    1.064965
C       -2.703657    0.742325   -0.230106
H       -2.620427    0.871737    1.931332
H       -1.616445    2.053735    1.114389
H       -2.643077    1.388899   -1.111194
H       -3.676062    0.234553   -0.271125
C       -3.706407    2.598466    1.222462
H       -3.685727    3.321224    0.397418
H       -4.695853    2.124938    1.221362
H       -3.601730    3.156167    2.161775
C       -2.613627   -2.070091    0.438164
C       -2.550460   -2.068715   -0.938082
H       -3.401847   -1.544257    0.967553
H       -2.035670   -2.776838    1.024635
H       -3.287815   -1.549122   -1.541325
H       -1.896392   -2.758804   -1.464228

39
Ni-C-c_082, G=-1168.438437 a.u.
C       -4.100325    1.288639   -0.835239
C       -3.717759    0.195681   -1.557200
C       -2.668885   -0.725331   -1.241677
C       -3.521836    1.752829    0.388319
C       -1.649305   -0.625501   -0.334920
C       -2.352965    1.402179    1.000777
C       -1.311550    0.480509    0.568726
H       -4.967959    1.840350   -1.187085
H       -4.307303   -0.056617   -2.434578
H       -2.681882   -1.641048   -1.827831
H       -4.088518    2.532583    0.892522
H       -2.137339    1.942929    1.914954
N       -0.081573    0.537554    1.043766
C        0.221387    1.483163    2.123875
H       -0.490976    1.381568    2.950637
H        1.208963    1.264320    2.523735
H        0.208134    2.524500    1.778812
S       -0.507593   -2.025544   -0.275373
C       -0.905293   -2.745145    1.369838
H       -0.225242   -3.589291    1.508763
H       -0.749265   -2.010135    2.160879
H       -1.934885   -3.107416    1.367025
Ni       1.343972   -0.492183    0.103757
C        2.155188    2.045885   -0.857416
C        2.606077    0.983439    0.141078
H        2.072666    1.612410   -1.864054
H        1.156333    2.418866   -0.599633
H        2.631093    1.354433    1.169396
H        3.605318    0.612089   -0.105694
C        3.139180    3.232263   -0.910624
H        3.226407    3.717836    0.067877
H        4.139802    2.903306   -1.212025
H        2.799418    3.983089   -1.632534
C        2.597480   -1.526066   -1.281357
C        2.894331   -1.920626   -0.000514
H        3.187723   -0.772330   -1.792425
H        1.917164   -2.102092   -1.902369
H        3.730245   -1.498834    0.548612
H        2.447040   -2.815088    0.427436

33
Ni-C-c_083, G=-1152.101831 a.u.
C        1.799900   -0.681479    0.513438
C        1.520931    0.127485   -0.620886
C        2.623293    0.907050   -1.068921
C        3.869491    0.853506   -0.452653
C        4.094225    0.030239    0.651945
C        3.037844   -0.744015    1.135796
H        2.491198    1.562285   -1.921360
H        4.675677    1.469886   -0.842657
H        5.066033   -0.011024    1.133659
H        3.169964   -1.394632    1.994506
N        0.290775    0.105380   -1.237387
C        0.157240    0.936344   -2.426129
H        0.888729    0.648835   -3.195872
H       -0.839857    0.798369   -2.850126
H        0.295705    2.012958   -2.227295
Cl       0.492766   -1.685496    1.169250
Ni      -1.273118   -0.502253   -0.396881
C       -1.429176    1.730362    1.325365
C       -2.003856    1.239135    0.001880
H       -1.655464    1.013925    2.126807
H       -0.335921    1.788380    1.259878
H       -1.741197    1.898295   -0.830898
H       -3.094939    1.136081    0.044317
C       -1.984598    3.112270    1.722623
H       -1.745307    3.866034    0.963087
H       -3.075476    3.085031    1.833219
H       -1.557611    3.446991    2.675760
C       -2.882060   -1.589144    0.374275
C       -2.992891   -1.425774   -0.993463
H       -3.423458   -0.953246    1.068329
H       -2.464997   -2.502840    0.790773
H       -3.627835   -0.659253   -1.428610
H       -2.652454   -2.203091   -1.675990

41
Ni-C-c_084, G=-826.391204 a.u.
C        2.695756   -1.758969    0.065416
C        1.669489   -0.821001    0.058574
C        1.897110    0.542074   -0.253887
C        3.239814    0.901870   -0.558120
C        4.259007   -0.045745   -0.557082
C        4.005740   -1.383389   -0.246941
H        2.489123   -2.794168    0.323980
H        3.477098    1.928782   -0.809413
H        5.270600    0.269496   -0.803660
H        4.803706   -2.119396   -0.241848
C        1.151897    2.788772   -0.444690
H        0.269342    3.419952   -0.318654
H        1.911077    3.156439    0.267555
H        1.543430    2.987683   -1.456883
C       -0.165392   -2.355787   -0.354451
H       -1.199957   -2.593493   -0.108685
H       -0.084420   -2.130754   -1.419452
H        0.452227   -3.233493   -0.129873
N        0.826499    1.391207   -0.242469
N        0.283106   -1.173486    0.423454
C        0.225652   -1.475381    1.882485
H       -0.803367   -1.689299    2.179087
H        0.857182   -2.341140    2.121970
H        0.591287   -0.608509    2.436538
Ni      -0.879591    0.541687    0.175549
C       -3.160670   -0.800298   -1.041524
C       -2.580073   -0.442303    0.332774
H       -3.386771    0.115118   -1.605905
H       -2.419646   -1.339976   -1.646812
H       -2.414895   -1.354502    0.921693
H       -3.317414    0.146776    0.896352
C       -4.439831   -1.653014   -0.958844
H       -4.247381   -2.605208   -0.448474
H       -5.223639   -1.131609   -0.395569
H       -4.836979   -1.881336   -1.956070
C       -2.047519    2.260248   -0.133236
C       -1.631612    2.205317    1.180793
H       -3.044251    1.940507   -0.412957
H       -1.510610    2.837641   -0.877301
H       -2.286833    1.824080    1.958092
H       -0.743809    2.730759    1.516421

35
Ni-C-c_085, G=-805.830341 a.u.
C        4.203078   -0.829661    0.418524
C        2.920433   -1.367705    0.349654
C        1.665843   -0.765860    0.115569
C        4.615789    0.490862    0.270068
C        1.403188    0.668371   -0.139026
C        3.790616    1.589405    0.009585
C        2.414773    1.669475   -0.166694
H        4.991510   -1.553812    0.617808
H        2.834591   -2.441420    0.498466
H        5.679937    0.690256    0.365777
H        4.305519    2.546008   -0.069174
O        0.627754   -1.522335    0.112152
N        0.104872    0.934843   -0.345397
C       -0.263954    2.308808   -0.647691
H        0.252708    2.677738   -1.546053
H       -1.333626    2.374377   -0.831693
H       -0.023694    2.991693    0.180941
H        2.058006    2.675077   -0.354309
Ni      -1.056399   -0.615221   -0.206125
C       -3.139728    1.083305    0.844464
C       -2.739374    0.324860   -0.423461
H       -3.258640    0.374604    1.676699
H       -2.340238    1.769627    1.151762
H       -2.615348    0.999114   -1.281419
H       -3.532644   -0.385610   -0.692058
C       -4.447250    1.879864    0.684855
H       -4.355255    2.633730   -0.107044
H       -5.280865    1.219766    0.414876
H       -4.716785    2.399153    1.613232
C       -2.049094   -2.306574    0.536029
C       -1.856553   -2.448853   -0.818263
H       -3.003622   -1.988038    0.942642
H       -1.322281   -2.701262    1.239683
H       -2.649190   -2.244237   -1.531040
H       -0.973655   -2.953569   -1.198699

37
Ni-C-c_086, G=-806.989363 a.u.
C       -3.304221    0.571506    0.481665
C       -1.976018    0.367147    0.144193
C       -1.443638   -0.905322   -0.191213
C       -2.364099   -1.980729   -0.144225
C       -3.703503   -1.784538    0.198362
C       -4.186796   -0.518309    0.511513
H       -3.669746    1.562004    0.728440
H       -2.026251   -2.982336   -0.379335
H       -4.371815   -2.641926    0.219409
H       -5.227193   -0.363970    0.780175
C        0.289756   -2.323318   -0.993781
H        1.312143   -2.307119   -1.369427
H        0.242905   -3.079341   -0.191180
H       -0.351047   -2.683332   -1.813807
C       -1.500317    2.727977    0.220967
H       -0.650282    3.390239    0.061873
H       -2.268771    2.930000   -0.533351
H       -1.912746    2.901428    1.221299
N       -0.117633   -1.002859   -0.554325
O       -1.023062    1.390961    0.098235
Ni       0.914968    0.554474   -0.267837
C        2.853528   -1.199746    0.941888
C        2.615570   -0.365179   -0.313268
H        2.818732   -0.552458    1.829611
H        2.049801   -1.932656    1.068439
H        2.595769   -0.970566   -1.224640
H        3.412082    0.379688   -0.429781
C        4.209132   -1.929800    0.911907
H        4.267027   -2.618692    0.060331
H        5.041557   -1.220828    0.821503
H        4.364026   -2.514042    1.827281
C        1.838772    2.233647    0.518775
C        1.736818    2.346516   -0.857321
H        2.765669    1.928754    0.992737
H        1.109368    2.690547    1.181598
H        2.576228    2.121186   -1.507532
H        0.921469    2.891346   -1.326578

41
Ni-C-c_087, G=-1113.030682 a.u.
C        2.952225   -1.598065   -0.092496
C        1.851725   -0.742310   -0.007874
C        1.958716    0.665823   -0.237964
C        3.269375    1.140587   -0.545041
C        4.351565    0.271783   -0.624668
C        4.218059   -1.104776   -0.403293
H        2.820563   -2.663592    0.089935
H        3.436161    2.194025   -0.733618
H        5.329907    0.681141   -0.868915
H        5.074784   -1.768233   -0.469647
C        1.095095    2.871790   -0.321736
H        0.185865    3.455413   -0.172607
H        1.840017    3.256203    0.396207
H        1.469012    3.118150   -1.330338
C       -0.213179   -2.749325   -0.580428
H       -1.223174   -3.102320   -0.351913
H       -0.153534   -2.514514   -1.646496
H        0.499890   -3.549697   -0.355743
N        0.838080    1.451537   -0.154440
C        0.188858   -1.871569    2.141032
H       -0.817427   -2.187084    2.434613
H        0.876795   -2.717965    2.243541
H        0.513811   -1.068504    2.808233
P        0.175542   -1.238214    0.404273
Ni      -0.950501    0.635778    0.180670
C       -3.157872   -0.703299   -1.133496
C       -2.630752   -0.410889    0.277792
H       -3.261225    0.230602   -1.703918
H       -2.429534   -1.306549   -1.692059
H       -2.544846   -1.354625    0.834948
H       -3.362998    0.190945    0.835045
C       -4.512515   -1.433840   -1.139304
H       -4.442926   -2.397505   -0.618972
H       -5.281845   -0.840784   -0.629322
H       -4.861303   -1.628748   -2.161428
C       -2.173925    2.438607   -0.090317
C       -1.777071    2.347738    1.213376
H       -3.145942    2.075841   -0.404852
H       -1.621733    3.019647   -0.821227
H       -2.422889    1.907795    1.967169
H       -0.884921    2.847493    1.576091

35
Ni-C-c_088, G=-1128.787126 a.u.
C        3.647569    1.762511    0.001633
C        4.584771    0.766585    0.323042
C        4.305414   -0.572533    0.524476
C        2.294755    1.663670   -0.260348
C        3.068020   -1.234238    0.478783
C        1.392304    0.546057   -0.288356
C        1.773086   -0.794460    0.189397
H        4.044697    2.774989   -0.053156
H        5.617488    1.085410    0.439542
H        5.152033   -1.209769    0.773300
H        1.822238    2.618812   -0.459655
H        3.117846   -2.295517    0.710097
S        0.500328   -1.953977    0.325257
N        0.139847    0.692950   -0.734406
C       -0.164833    1.894661   -1.508112
H        0.680437    2.183514   -2.143952
H       -1.011005    1.688574   -2.162345
H       -0.429853    2.756263   -0.877565
Ni      -1.258469   -0.586112   -0.244128
C       -2.590460    1.548523    1.065534
C       -2.703564    0.742562   -0.229921
H       -2.620948    0.871052    1.931650
H       -1.616579    2.053187    1.115349
H       -2.642319    1.389599   -1.110623
H       -3.676054    0.235032   -0.271790
C       -3.706491    2.598210    1.223178
H       -3.685522    3.321273    0.398409
H       -4.696006    2.124827    1.221680
H       -3.601936    3.155540    2.162725
C       -2.613841   -2.069777    0.437900
C       -2.550071   -2.068495   -0.938343
H       -3.402456   -1.544173    0.966908
H       -2.035999   -2.776414    1.024631
H       -3.287359   -1.549190   -1.541936
H       -1.895688   -2.758539   -1.464136

37
Ni-C-c_089, G=-1129.975549 a.u.
C        1.964832    0.233861   -0.381595
C        1.349530   -0.852270    0.309400
C        2.097020   -2.061230    0.335428
C        3.344367   -2.158682   -0.275901
C        3.921342   -1.074856   -0.943065
C        3.213578    0.127928   -0.989270
H        1.682130   -2.936275    0.822304
H        3.871980   -3.109262   -0.237065
H        4.891238   -1.164214   -1.422328
H        3.627942    0.992840   -1.501042
N        0.134739   -0.670023    0.929772
C       -0.255607   -1.713308    1.862638
H        0.589564   -1.988102    2.510054
H       -1.052622   -1.348127    2.513950
H       -0.613265   -2.641784    1.383503
S        1.072543    1.780506   -0.407863
C        1.613203    2.520771    1.186779
H        2.684665    2.728166    1.145917
H        1.065656    3.457746    1.324414
H        1.385947    1.829318    2.000369
Ni      -1.041204    0.609998    0.140933
C       -2.546867   -1.629752   -0.817110
C       -2.591425   -0.556722    0.269306
H       -2.506284   -1.160300   -1.810656
H       -1.627564   -2.219716   -0.722851
H       -2.592806   -0.995398    1.270466
H       -3.497554    0.055035    0.170958
C       -3.762836   -2.573334   -0.767396
H       -3.815930   -3.095500    0.195710
H       -4.700985   -2.019190   -0.895913
H       -3.709598   -3.331508   -1.558605
C       -2.126655    1.902863   -1.130635
C       -2.181245    2.361580    0.166489
H       -2.937238    1.323189   -1.559451
H       -1.399316    2.297138   -1.833898
H       -3.034006    2.156815    0.806533
H       -1.497524    3.130152    0.518500

37
Ni-C-c_090, G=-1191.760517 a.u.
C        2.088112    0.630730   -0.401436
C        1.768288   -0.628220    0.108358
C        2.835105   -1.514222    0.323904
C        4.149076   -1.147983    0.042529
C        4.431826    0.119985   -0.467328
C        3.393542    1.020186   -0.692956
H        2.642527   -2.506373    0.717775
H        4.950766   -1.856781    0.222853
H        5.453154    0.411685   -0.689422
H        3.587041    2.011239   -1.088762
N        0.379348   -1.038475    0.406431
C        0.289855   -1.419863    1.854933
H       -0.734858   -1.704591    2.093801
H        0.948148   -2.264103    2.085580
H        0.580875   -0.565408    2.469191
C        0.044563   -2.217324   -0.453507
H       -0.973707   -2.544513   -0.246490
H        0.131072   -1.931226   -1.503485
H        0.722305   -3.054147   -0.256435
Cl       0.801245    1.806461   -0.704953
Ni      -1.064013    0.524711    0.209497
C       -3.103664   -0.794705   -1.079626
C       -2.641251   -0.564990    0.355086
H       -3.446501    0.145564   -1.527312
H       -2.280976   -1.157722   -1.710533
H       -2.346351   -1.488141    0.862356
H       -3.403103   -0.067501    0.960725
C       -4.254922   -1.824538   -1.136763
H       -3.938807   -2.798096   -0.746176
H       -5.114199   -1.486723   -0.548129
H       -4.584666   -1.964372   -2.171423
C       -2.264704    2.275746    0.207126
C       -1.794244    2.014341    1.475814
H       -3.273181    2.002320   -0.085323
H       -1.757985    2.981670   -0.446237
H       -2.413443    1.527787    2.223362
H       -0.881818    2.482148    1.840548

37
Ni-C-c_091, G=-831.407389 a.u.
C        1.988688    0.737964   -0.294305
C        1.744811   -0.581173    0.065012
C        2.846647   -1.447220    0.071292
C        4.114026   -0.983410   -0.282101
C        4.307936    0.352322   -0.643245
C        3.228624    1.236574   -0.650251
H        2.722471   -2.487337    0.353192
H        4.953435   -1.670893   -0.273624
H        5.294909    0.709005   -0.918668
H        3.335501    2.280847   -0.923232
N        0.385683   -1.006124    0.446147
C        0.368295   -1.309501    1.915692
H       -0.637913   -1.609990    2.212114
H        1.066043   -2.121416    2.150274
H        0.660625   -0.418110    2.474429
C        0.003847   -2.229303   -0.322093
H       -1.014234   -2.515193   -0.059430
H        0.061940   -2.018244   -1.391208
H        0.666713   -3.067502   -0.084840
F        0.909415    1.606529   -0.292667
Ni      -0.922151    0.599988    0.174641
C       -3.094439   -0.767613   -1.014947
C       -2.573118   -0.358546    0.359324
H       -3.362801    0.117746   -1.602936
H       -2.325900   -1.298128   -1.590928
H       -2.335723   -1.219090    0.994475
H       -3.287827    0.274303    0.893474
C       -4.335359   -1.677787   -0.890084
H       -4.099439   -2.602974   -0.352398
H       -5.143542   -1.171690   -0.351403
H       -4.707647   -1.949032   -1.883502
C       -1.918785    2.385577   -0.355275
C       -1.627633    2.403606    0.987490
H       -2.914215    2.143611   -0.712280
H       -1.237611    2.821965   -1.082612
H       -2.377495    2.172040    1.737868
H       -0.702817    2.845580    1.353195

39
Ni-C-c_092, G=-845.476283 a.u.
C        4.129237    0.960847   -0.691000
C        2.899436    1.479186   -0.381868
C        1.656284    0.828660   -0.052344
C        4.538807   -0.397527   -0.762047
C        1.502391   -0.601278    0.191654
C        3.786250   -1.507437   -0.472302
C        2.440851   -1.583205   -0.015255
H        4.896501    1.691980   -0.934377
H        2.791023    2.560149   -0.418454
H        5.566069   -0.569550   -1.071741
H        4.282166   -2.469050   -0.574340
O        0.627242    1.563313    0.043890
N        0.171566   -0.937506    0.717117
C        0.183200   -0.744982    2.210651
H        0.478347    0.277583    2.452117
H       -0.820781   -0.930581    2.597106
H        0.887010   -1.446619    2.675662
H        2.123261   -2.597768    0.198479
C       -0.257764   -2.326208    0.416464
H       -1.301317   -2.437126    0.705675
H       -0.160733   -2.519775   -0.652868
H        0.324259   -3.064032    0.981364
Ni      -1.123503    0.649653    0.164373
C       -3.045300   -0.999012   -1.165810
C       -2.788463   -0.315984    0.178187
H       -3.173863   -0.242401   -1.950650
H       -2.183950   -1.606726   -1.473471
H       -2.696680   -1.038259    1.002212
H       -3.616765    0.353715    0.432042
C       -4.297285   -1.897104   -1.132681
H       -4.191832   -2.699672   -0.393248
H       -5.189410   -1.317796   -0.870315
H       -4.470196   -2.359478   -2.110675
C       -2.057786    2.323517   -0.711070
C       -2.023081    2.492045    0.652344
H       -2.958822    1.991531   -1.216300
H       -1.259487    2.713452   -1.336950
H       -2.892306    2.294265    1.271919
H       -1.193955    3.012802    1.123900

37
Ni-C-c_093, G=-807.015780 a.u.
C        4.245002    0.417265   -0.625795
C        3.144342    1.266547   -0.610331
C        1.860813    0.775597   -0.274915
C        1.749615   -0.595432    0.041970
C        2.857780   -1.442416    0.032969
C        4.115333   -0.940542   -0.305678
H        5.221505    0.816053   -0.891063
H        3.239174    2.319840   -0.858387
H        2.752255   -2.493904    0.289258
H        4.979379   -1.597986   -0.318037
O        0.791546    1.543649   -0.252004
N        0.390988   -1.045421    0.417160
C       -0.009311   -2.232669   -0.377318
H        0.656580   -3.081996   -0.180047
H       -1.028109   -2.522584   -0.116590
H        0.040036   -1.984521   -1.439206
C        0.360870   -1.377324    1.869520
H        1.047485   -2.205443    2.089738
H        0.672403   -0.500674    2.440993
H       -0.651396   -1.662851    2.164162
Ni      -0.819111    0.610944    0.159660
C       -3.125187   -0.741044   -0.971605
C       -2.514591   -0.337777    0.376937
H       -3.342700    0.153528   -1.571250
H       -2.406269   -1.323419   -1.564312
H       -2.345124   -1.230030    0.996517
H       -3.227877    0.290162    0.929203
C       -4.419967   -1.561553   -0.829712
H       -4.238219   -2.493397   -0.279635
H       -5.182952   -0.998274   -0.278544
H       -4.838053   -1.825815   -1.809265
C       -1.840493    2.392942   -0.353581
C       -1.529214    2.416286    0.983610
H       -2.836902    2.132428   -0.694401
H       -1.155551    2.813140   -1.082979
H       -2.265072    2.166036    1.741809
H       -0.594702    2.852742    1.321062

41
Ni-C-c_094, G=-846.662495 a.u.
C        3.268963    0.844085   -0.617022
C        1.967864    0.505686   -0.240880
C        1.638404   -0.813072    0.093338
C        2.645110   -1.782776    0.072352
C        3.948851   -1.454278   -0.296941
C        4.255986   -0.141869   -0.646036
H        3.526321    1.858578   -0.892489
H        2.421003   -2.807200    0.347449
H        4.714520   -2.222753   -0.310872
H        5.264831    0.126996   -0.942335
C        0.225546   -1.357657    1.979608
H       -0.793661   -1.588425    2.294669
H        0.883704   -2.189417    2.256570
H        0.567381   -0.453330    2.487382
C        1.289666    2.815979   -0.373328
H        0.398605    3.405959   -0.174825
H        2.079447    3.103857    0.325478
H        1.614480    2.975803   -1.405084
N        0.255898   -1.138136    0.495269
C       -0.189092   -2.383184   -0.198975
H        0.410269   -3.243919    0.111986
H       -1.227206   -2.591973    0.052059
H       -0.090469   -2.249790   -1.277249
O        0.932801    1.432857   -0.171418
Ni      -0.960537    0.528669    0.194809
C       -3.090238   -0.836707   -1.099708
C       -2.632634   -0.431723    0.300387
H       -3.334206    0.052719   -1.693268
H       -2.293367   -1.356628   -1.645476
H       -2.443482   -1.294101    0.947597
H       -3.383690    0.190972    0.795422
C       -4.330802   -1.752485   -1.043913
H       -4.115893   -2.682841   -0.505913
H       -5.165322   -1.256644   -0.536293
H       -4.657658   -2.015128   -2.055610
C       -2.055506    2.283946   -0.256237
C       -1.758779    2.249205    1.085969
H       -3.035998    1.995152   -0.617688
H       -1.430813    2.808527   -0.973705
H       -2.493033    1.929050    1.818641
H       -0.874464    2.734992    1.491677

45
Ni-C-c_095, G=-1152.713514 a.u.
C        2.004882    0.560271   -0.263101
C        1.824801   -0.791582    0.063984
C        2.930941   -1.656354    0.087547
C        4.205459   -1.184799   -0.212924
C        4.378922    0.159674   -0.549437
C        3.287523    1.026500   -0.577659
H        2.796016   -2.703620    0.343983
H        5.056251   -1.858446   -0.188233
H        5.367220    0.537432   -0.793110
H        3.449688    2.064040   -0.849779
N        0.839515    1.470239   -0.301785
P        0.124942   -1.345132    0.414708
C        1.126725    2.692362    0.498197
H        1.971340    3.260332    0.093154
H        0.254568    3.347005    0.489891
H        1.357168    2.405395    1.526296
C        0.564492    1.848983   -1.720822
H       -0.309887    2.502552   -1.760360
H        1.416694    2.375090   -2.168823
H        0.364002    0.947221   -2.303996
C        0.155765   -2.075274    2.106858
H       -0.837669   -2.460892    2.355406
H        0.879704   -2.894268    2.169533
H        0.423406   -1.306645    2.836973
C       -0.165742   -2.792591   -0.686701
H        0.557416   -3.588071   -0.480919
H       -1.172965   -3.186565   -0.522984
H       -0.072682   -2.492493   -1.733867
Ni      -1.057483    0.498977    0.265417
C       -3.115184   -0.660475   -1.203198
C       -2.681207   -0.591481    0.263440
H       -3.168294    0.346800   -1.640062
H       -2.375194   -1.212024   -1.797729
H       -2.576087   -1.595426    0.688696
H       -3.422858   -0.067472    0.875337
C       -4.490751   -1.337857   -1.367824
H       -4.474415   -2.362899   -0.980608
H       -5.269015   -0.788130   -0.827025
H       -4.778137   -1.379464   -2.424054
C       -2.291997    2.359393    0.426254
C       -1.901613    1.959298    1.669493
H       -3.251943    2.066587    0.013267
H       -1.760897    3.137541   -0.113800
H       -2.534950    1.338300    2.294351
H       -1.027761    2.385661    2.154001

39
Ni-C-c_096, G=-1168.426215 a.u.
C        4.348888    0.778301   -0.739588
C        3.077134    1.300481   -0.756727
C        1.806710    0.771279   -0.339964
C        4.789874   -0.484992   -0.277187
C        1.611442   -0.567475    0.155284
C        4.002841   -1.488171    0.233962
C        2.595382   -1.506570    0.401317
H        5.124482    1.435607   -1.124851
H        3.000926    2.310745   -1.149729
H        5.858100   -0.675802   -0.336756
H        4.510459   -2.397371    0.544808
N        0.216082   -0.986189    0.455569
C        0.086610   -1.264763    1.923477
H        0.360065   -0.367683    2.483203
H       -0.948297   -1.523208    2.145404
H        0.729012   -2.095773    2.239014
H        2.240366   -2.448086    0.808403
C       -0.109953   -2.207207   -0.343181
H       -1.144430   -2.488432   -0.159426
H        0.020488   -1.985775   -1.404369
H        0.524855   -3.058312   -0.073012
S        0.496121    1.851159   -0.476247
Ni      -1.285516    0.547182    0.183098
C       -3.230103   -0.912305   -1.161958
C       -2.842507   -0.615155    0.287431
H       -3.588758    0.002312   -1.650432
H       -2.360843   -1.244184   -1.747856
H       -2.570454   -1.522614    0.839801
H       -3.670779   -0.145488    0.826593
C       -4.327826   -1.992133   -1.262670
H       -3.991417   -2.943314   -0.833849
H       -5.230589   -1.683863   -0.724367
H       -4.600121   -2.169829   -2.308726
C       -2.582476    2.224515    0.101351
C       -2.207354    1.988298    1.406595
H       -3.539725    1.881054   -0.276583
H       -2.070637    2.967561   -0.503884
H       -2.854753    1.454502    2.094741
H       -1.365965    2.517019    1.847258

37
Ni-C-c_097, G=-1129.983609 a.u.
C        2.049315    0.672019   -0.380848
C        1.792518   -0.623466    0.093420
C        2.838563   -1.539425    0.257890
C        4.149845   -1.185308   -0.052121
C        4.416091    0.100554   -0.532466
C        3.381177    1.014365   -0.691062
H        2.640243   -2.538272    0.635931
H        4.952077   -1.904868    0.082716
H        5.433895    0.390975   -0.780081
H        3.584250    2.015533   -1.059342
N        0.400139   -1.009333    0.432741
C        0.321797   -1.289382    1.896002
H       -0.702460   -1.550504    2.166328
H        0.987569   -2.116034    2.176321
H        0.623427   -0.392703    2.441321
C        0.035088   -2.225934   -0.342658
H       -0.987392   -2.520447   -0.110533
H        0.117596   -2.001561   -1.407983
H        0.699539   -3.064837   -0.104740
S        0.747577    1.836838   -0.581188
Ni      -0.990943    0.566117    0.157234
C       -3.111622   -0.907775   -1.047535
C       -2.596520   -0.563164    0.353542
H       -3.390136    0.011616   -1.580681
H       -2.318083   -1.369118   -1.651632
H       -2.359973   -1.473616    0.919663
H       -3.377454   -0.038607    0.919455
C       -4.326892   -1.854589   -1.031858
H       -4.077422   -2.809349   -0.552404
H       -5.160816   -1.413198   -0.472767
H       -4.678500   -2.070352   -2.048546
C       -2.237430    2.261709    0.037677
C       -1.820293    2.073914    1.340472
H       -3.213146    1.919059   -0.290864
H       -1.731307    2.968398   -0.612418
H       -2.450015    1.573254    2.069018
H       -0.957499    2.608184    1.725785

41
Ni-C-c_098, G=-1169.642851 a.u.
C        2.023804    0.327416   -0.465616
C        1.658434   -0.884522    0.132388
C        2.661255   -1.829187    0.394017
C        3.990584   -1.571276    0.068307
C        4.343116   -0.366459   -0.542844
C        3.357630    0.575686   -0.818495
H        2.413318   -2.777915    0.857588
H        4.748155   -2.317939    0.284613
H        5.375123   -0.166722   -0.813009
H        3.617680    1.505586   -1.314752
N        0.246982   -1.189281    0.466587
C        0.141462   -1.450773    1.938535
H       -0.896202   -1.661526    2.197132
H        0.757817   -2.306083    2.236223
H        0.477449   -0.566603    2.484168
C       -0.156502   -2.411382   -0.296891
H       -1.193504   -2.658821   -0.075847
H       -0.046311   -2.218769   -1.365730
H        0.467141   -3.269394   -0.026165
S        0.773128    1.550834   -0.834039
C        1.341650    2.984496    0.167182
H        2.276383    3.367069   -0.245747
H        0.577539    3.761017    0.079652
H        1.478959    2.700869    1.212329
Ni      -1.091858    0.450173    0.166986
C       -3.149927   -0.851185   -1.085470
C       -2.721546   -0.582091    0.355275
H       -3.445690    0.084258   -1.576402
H       -2.320670   -1.261052   -1.679090
H       -2.495042   -1.497594    0.909263
H       -3.490085   -0.035747    0.908934
C       -4.332729   -1.842906   -1.153716
H       -4.063171   -2.813597   -0.722790
H       -5.198420   -1.458916   -0.603812
H       -4.634326   -2.005001   -2.193918
C       -2.256882    2.233407    0.143673
C       -1.824905    1.953660    1.422046
H       -3.258817    1.969889   -0.178819
H       -1.732202    2.941175   -0.491591
H       -2.472343    1.473245    2.148317
H       -0.922333    2.410033    1.822015

31
Ni-C-c_099, G=-1171.166011 a.u.
C       -4.170581    0.987608    0.564244
C       -4.760628   -0.276797    0.295502
C       -4.128372   -1.433460   -0.091136
C       -2.856217    1.374891    0.510749
C       -2.742959   -1.645431   -0.314967
C       -1.659309    0.642480    0.170665
C       -1.700088   -0.762742   -0.203847
H       -4.869015    1.767595    0.857669
H       -5.839843   -0.327644    0.411658
H       -4.754050   -2.307136   -0.250495
H       -2.633518    2.408516    0.762604
H       -2.475612   -2.654294   -0.618612
O       -0.559896    1.264678    0.208126
Cl      -0.098286   -1.426325   -0.579759
Ni       1.272560    0.551889   -0.174694
C        3.197486   -1.133157    0.889501
C        2.936884   -0.361087   -0.400510
H        3.364163   -0.435646    1.720738
H        2.329360   -1.747482    1.165397
H        2.745752   -1.013342   -1.265271
H        3.762386    0.310667   -0.650273
C        4.428989   -2.055503    0.756341
H        4.285360   -2.794328   -0.039499
H        5.329231   -1.477085    0.523375
H        4.603465   -2.594047    1.693815
C        2.189092    2.298566    0.415074
C        1.968451    2.337563   -0.949134
H        3.169501    2.069372    0.821519
H        1.460111    2.718678    1.103655
H        2.763618    2.132701   -1.659601
H        1.060946    2.783110   -1.349231

31
Ni-C-c_100, G=-810.811701 a.u.
C        3.848095   -0.969067    0.845682
C        4.531798    0.069246    0.161544
C        3.986148    1.070522   -0.608218
C        2.503738   -1.246431    0.922417
C        2.619385    1.301819   -0.898645
C        1.370086   -0.580316    0.341460
C        1.520366    0.597738   -0.491297
H        4.488836   -1.653757    1.396310
H        5.613680    0.067086    0.261301
H        4.677504    1.779096   -1.055453
H        2.208829   -2.108175    1.515713
H        2.393579    2.154568   -1.534429
O        0.213238   -1.047767    0.566277
F        0.331363    1.069817   -0.940698
Ni      -1.600570   -0.430918    0.087095
C       -2.538954    1.436696    1.013984
C       -3.218908    0.530993    0.025813
H       -3.023147    1.394576    1.995187
H       -1.500411    0.997014    1.262425
H       -3.377808    0.943839   -0.974230
H       -4.083726   -0.026174    0.387546
C       -2.274866    2.876301    0.553311
H       -1.736096    2.893724   -0.399516
H       -3.224973    3.401499    0.417214
H       -1.685240    3.427013    1.292593
C       -2.370208   -2.324425   -0.286646
C       -1.956622   -1.749732   -1.469802
H       -3.418674   -2.343146   -0.005110
H       -1.697024   -2.950675    0.293882
H       -2.669364   -1.300216   -2.155402
H       -0.958511   -1.936869   -1.858233

35
Ni-C-c_101, G=-826.068501 a.u.
C        4.159718   -0.937975    0.487791
C        4.635907    0.381347    0.300006
C        3.892216    1.496528   -0.007982
C        2.875041   -1.420821    0.417029
C        2.495244    1.616642   -0.215185
C        1.631860   -0.764328    0.137375
C        1.507787    0.659602   -0.161893
H        4.919901   -1.678805    0.723801
H        5.706958    0.524333    0.411881
H        4.440850    2.428767   -0.111972
H        2.733740   -2.482757    0.600029
H        2.177904    2.625972   -0.448497
O        0.186530    0.980614   -0.404945
O        0.574649   -1.466761    0.146442
C       -0.144043    2.328486   -0.819882
H        0.094030    3.036229   -0.021987
H        0.395001    2.574097   -1.738317
H       -1.213602    2.328886   -1.006306
Ni      -1.182721   -0.650689   -0.177208
C       -3.022272    1.119285    0.927194
C       -2.822340    0.310274   -0.353280
H       -3.221138    0.439569    1.765758
H       -2.110453    1.672931    1.195496
H       -2.652802    0.933234   -1.245510
H       -3.686512   -0.327461   -0.559407
C       -4.190346    2.119915    0.807361
H       -4.012604    2.846556    0.006060
H       -5.128492    1.600639    0.584775
H       -4.322364    2.672608    1.743673
C       -2.157782   -2.362115    0.436831
C       -1.973342   -2.401823   -0.932886
H       -3.117472   -2.096819    0.869655
H       -1.428489   -2.814489    1.103778
H       -2.778227   -2.162428   -1.621224
H       -1.095356   -2.882696   -1.356714

33
Ni-C-c_102, G=-1053.517845 a.u.
C        4.324443   -0.649747    0.475695
C        3.190558   -1.408057    0.512318
C        1.914064   -0.795438    0.255109
C        1.893866    0.664387   -0.039441
C        3.122592    1.405788   -0.067498
C        4.299051    0.764849    0.183715
H        5.285836   -1.116322    0.671238
H        3.209127   -2.470255    0.731267
H        3.107006    2.468624   -0.287420
H        5.235746    1.312484    0.167397
O        0.837407   -1.460376    0.273990
C        0.210967    2.982668   -0.692769
H        0.669628    3.177769   -1.668979
H       -0.837125    3.290503   -0.730188
H        0.728819    3.574146    0.069684
P        0.298085    1.196752   -0.296210
Ni      -0.966180   -0.603058   -0.156602
C       -3.082224    0.862296    0.931979
C       -2.648432    0.311936   -0.425812
H       -3.064489    0.070962    1.694223
H       -2.385243    1.636933    1.279117
H       -2.525591    1.097522   -1.179811
H       -3.360200   -0.422034   -0.814544
C       -4.505022    1.457198    0.872436
H       -4.561566    2.274384    0.145014
H       -5.238464    0.696910    0.583261
H       -4.794406    1.852161    1.852063
C       -1.899151   -2.554466    0.169611
C       -1.581309   -2.461725   -1.153642
H       -2.909345   -2.370767    0.524643
H       -1.185056   -2.953219    0.886100
H       -2.322159   -2.199566   -1.903329
H       -0.606424   -2.781011   -1.513879

39
Ni-C-c_103, G=-1132.116444 a.u.
C        4.209698    1.328103   -0.563659
C        2.900449    1.698305   -0.418971
C        1.720755    0.902562   -0.152005
C        4.803943    0.035086   -0.491735
C        1.728820   -0.544662    0.028966
C        4.183356   -1.164266   -0.251863
C        2.799241   -1.405275   -0.017315
H        4.903602    2.140955   -0.764735
H        2.668293    2.755809   -0.516440
H        5.879532    0.004694   -0.645872
H        4.816129   -2.047719   -0.234198
O        0.620857    1.532825   -0.074337
C        0.104437   -1.927908    2.049188
H        0.355750   -1.157816    2.783645
H       -0.877614   -2.338366    2.304712
H        0.846811   -2.731289    2.097433
H        2.568834   -2.456150    0.151971
C       -0.218709   -2.621775   -0.756193
H       -1.215882   -3.039145   -0.585454
H       -0.153909   -2.300174   -1.799165
H        0.521141   -3.407284   -0.571640
P        0.014243   -1.181101    0.365894
Ni      -1.169634    0.676270    0.198286
C       -3.379287   -0.593943   -1.088470
C       -2.865829   -0.260649    0.315266
H       -3.422231    0.311471   -1.708260
H       -2.686074   -1.274301   -1.600975
H       -2.794104   -1.167086    0.929952
H       -3.549682    0.420813    0.834516
C       -4.778051   -1.238513   -1.057319
H       -4.771813   -2.171054   -0.481007
H       -5.511100   -0.567120   -0.596211
H       -5.123775   -1.469898   -2.070949
C       -2.123464    2.613554   -0.268099
C       -1.883910    2.573725    1.071187
H       -3.103118    2.383503   -0.675081
H       -1.384269    3.015545   -0.955960
H       -2.659889    2.308167    1.782889
H       -0.946064    2.938741    1.481234

29
Ni-C-c_104, G=-1070.468138 a.u.
C       -1.926041    0.602681    0.246959
C       -1.788825   -0.843174   -0.166061
C       -2.962549   -1.651514   -0.262445
C       -4.179259   -1.097399    0.017123
C       -4.320923    0.295032    0.408728
C       -3.249106    1.122482    0.518167
H       -2.867638   -2.691340   -0.557389
H       -5.076561   -1.704660   -0.053551
H       -5.319066    0.668970    0.616402
H       -3.335563    2.163367    0.810532
O       -0.896193    1.301736    0.341366
S       -0.248907   -1.392685   -0.500249
Ni       0.927152    0.508659   -0.130651
C        2.969703   -1.156036    0.764478
C        2.585792   -0.405180   -0.507240
H        3.046268   -0.464498    1.614377
H        2.205820   -1.898274    1.030977
H        2.412362   -1.070016   -1.361134
H        3.333591    0.340313   -0.790027
C        4.323314   -1.881618    0.590513
H        4.277132   -2.610279   -0.225513
H        5.126287   -1.170896    0.368394
H        4.584482   -2.414820    1.510627
C        1.896958    2.352886    0.435885
C        1.603661    2.429976   -0.896647
H        2.892548    2.091981    0.783320
H        1.191110    2.708314    1.183195
H        2.349311    2.229220   -1.660106
H        0.655369    2.840421   -1.235573

31
Ni-C-c_105, G=-1109.412805 a.u.
C       -4.218743    0.900413    0.434035
C       -4.739051   -0.391161    0.258602
C       -4.020958   -1.543170   -0.027927
C       -2.909313    1.339281    0.368991
C       -2.641143   -1.710958   -0.209593
C       -1.690287    0.642811    0.110062
C       -1.583782   -0.797150   -0.161810
H       -4.951749    1.674507    0.653959
H       -5.816413   -0.496985    0.358128
H       -4.605750   -2.455545   -0.127826
H       -2.741042    2.399662    0.541370
H       -2.332050   -2.731183   -0.426757
O       -0.616651    1.334640    0.117669
S        0.025724   -1.385467   -0.450725
Ni       1.144417    0.521510   -0.208677
C        3.286290   -1.156832    0.781246
C        2.834185   -0.407678   -0.473444
H        3.353654   -0.464469    1.633348
H        2.534879   -1.905999    1.059593
H        2.699730   -1.096719   -1.316856
H        3.587818    0.334327   -0.769785
C        4.647935   -1.851199    0.599891
H        4.609665   -2.581502   -0.217516
H        5.434572   -1.125275    0.358566
H        4.949331   -2.382356    1.511538
C        2.091577    2.231717    0.593877
C        1.889292    2.421474   -0.750586
H        3.052660    1.911838    0.983793
H        1.356655    2.573409    1.317109
H        2.680773    2.257958   -1.475167
H        0.989201    2.911123   -1.110366

35
Ni-C-c_106, G=-1149.053581 a.u.
C        4.185794    1.136521   -0.500034
C        4.727741   -0.177535   -0.584776
C        4.063057   -1.371066   -0.456794
C        2.893327    1.539832   -0.297471
C        2.679121   -1.583215   -0.205528
C        1.680169    0.773878   -0.108030
C        1.656498   -0.681690   -0.029214
H        4.908638    1.939731   -0.621851
H        5.796866   -0.232969   -0.772412
H        4.655694   -2.276298   -0.556734
H        2.703980    2.610055   -0.277476
H        2.391013   -2.630996   -0.147742
O        0.601352    1.427340    0.000303
S        0.007711   -1.372611    0.274333
C        0.096689   -1.716647    2.084650
H        0.364592   -0.816595    2.639733
H       -0.898702   -2.056260    2.379515
H        0.820734   -2.514413    2.260854
Ni      -1.202954    0.579979    0.174686
C       -3.204994   -0.923402   -1.171927
C       -2.888438   -0.367869    0.216350
H       -3.232278   -0.110829   -1.910743
H       -2.416275   -1.612272   -1.501340
H       -2.792116   -1.168930    0.962619
H       -3.673266    0.312261    0.562617
C       -4.557186   -1.662839   -1.199038
H       -4.559368   -2.508174   -0.501650
H       -5.379102   -0.994365   -0.919490
H       -4.764111   -2.051534   -2.202101
C       -2.140933    2.403778   -0.380365
C       -1.990601    2.380017    0.982037
H       -3.087383    2.156606   -0.850880
H       -1.377074    2.845954   -1.014702
H       -2.810863    2.112578    1.641269
H       -1.103944    2.801504    1.448393

29
Ni-C-c_107, G=-1132.718413 a.u.
C        2.116959   -0.425163    0.124643
C        1.451190    0.779203   -0.187170
C        2.289774    1.913555   -0.318671
C        3.665891    1.823112   -0.148639
C        4.279750    0.602363    0.160390
C        3.490900   -0.539078    0.299042
H        1.811385    2.858306   -0.559315
H        4.273123    2.718090   -0.258699
H        5.355224    0.537137    0.292268
H        3.931423   -1.502018    0.538200
O        0.147608    0.884092   -0.355072
Cl       1.082042   -1.867771    0.295664
Ni      -1.027099   -0.544722   -0.186512
C       -2.626242    1.643121    0.664113
C       -2.445732    0.713020   -0.525241
H       -2.933589    1.074572    1.553311
H       -1.665975    2.112955    0.898349
H       -2.064583    1.233166   -1.408913
H       -3.362836    0.166320   -0.772286
C       -3.678574    2.733273    0.382741
H       -3.386448    3.347587   -0.476962
H       -4.660352    2.295960    0.163194
H       -3.792469    3.397252    1.248013
C       -2.298011   -1.960865    0.615697
C       -2.115704   -2.210249   -0.730878
H       -3.177966   -1.440265    0.980724
H       -1.707317   -2.478900    1.367407
H       -2.843822   -1.894649   -1.471701
H       -1.373803   -2.927677   -1.073138

29
Ni-C-c_108, G=-772.356694 a.u.
C        2.005148   -0.524914    0.143320
C        1.479863    0.735852   -0.181095
C        2.431008    1.772364   -0.288460
C        3.787258    1.521671   -0.079825
C        4.252746    0.241808    0.241145
C        3.337234   -0.810681    0.356135
H        2.071908    2.766233   -0.538480
H        4.495029    2.341716   -0.170122
H        5.310607    0.059279    0.401003
H        3.644949   -1.822102    0.603224
O        0.180680    0.925125   -0.372839
F        1.051485   -1.545922    0.247540
Ni      -0.880445   -0.578966   -0.172389
C       -2.676773    1.460271    0.625050
C       -2.413027    0.511623   -0.534586
H       -2.909166    0.893842    1.537998
H       -1.768660    2.037023    0.827235
H       -2.100899    1.038296   -1.441798
H       -3.269183   -0.138316   -0.749582
C       -3.843178    2.421422    0.325423
H       -3.630278    3.032728   -0.559360
H       -4.775253    1.874321    0.137594
H       -4.015976    3.099660    1.169613
C       -1.924638   -2.112059    0.711411
C       -1.735419   -2.389418   -0.628516
H       -2.865353   -1.717156    1.083040
H       -1.235988   -2.494500    1.461867
H       -2.518392   -2.224198   -1.362367
H       -0.891016   -2.991114   -0.958117

33
Ni-C-c_109, G=-787.602845 a.u.
C        3.188293   -1.117100    0.433999
C        1.870424   -0.692515    0.178275
C        1.686929    0.682907   -0.093248
C        2.728744    1.598876   -0.111765
C        4.029102    1.143805    0.148512
C        4.246953   -0.208065    0.418394
H        3.350880   -2.170415    0.643421
H        2.556943    2.649061   -0.321469
H        4.855177    1.848193    0.136674
H        5.255050   -0.561941    0.619635
O        0.828557   -1.502330    0.183115
O        0.331599    1.002710   -0.337249
C        0.048504    2.343703   -0.741819
H       -1.019313    2.399650   -0.938326
H        0.316035    3.043444    0.056825
H        0.609832    2.584466   -1.650775
Ni      -0.838764   -0.652516   -0.175530
C       -2.887431    1.071053    0.829611
C       -2.524664    0.272150   -0.424757
H       -3.047945    0.381343    1.670396
H       -2.051597    1.716903    1.133252
H       -2.371796    0.924402   -1.298899
H       -3.340281   -0.414953   -0.682690
C       -4.146918    1.939337    0.655272
H       -4.012001    2.674758   -0.147712
H       -5.015294    1.322751    0.393763
H       -4.386326    2.486176    1.575671
C       -1.786899   -2.347749    0.505008
C       -1.563152   -2.454409   -0.855425
H       -2.761092   -2.072012    0.897063
H       -1.061842   -2.745045    1.208235
H       -2.350931   -2.258892   -1.576667
H       -0.660673   -2.932438   -1.222830

37
Ni-C-c_110, G=-1093.656272 a.u.
C        4.316821    0.772524   -0.578118
C        3.145813    1.512877   -0.501350
C        1.906786    0.878400   -0.224821
C        1.926944   -0.532999   -0.030610
C        3.121061   -1.264874   -0.111156
C        4.322358   -0.620239   -0.385531
H        5.252699    1.284036   -0.793115
H        3.148445    2.588585   -0.652732
H        3.109723   -2.343165    0.041266
H        5.249160   -1.182455   -0.449623
O        0.787714    1.566017   -0.151750
C       -0.029759   -2.607999   -0.800358
H        0.732955   -3.381902   -0.661258
H       -1.014197   -3.040104   -0.595121
H       -0.004150   -2.269638   -1.839744
C        0.316825   -1.964011    1.990512
H        1.055893   -2.771840    2.027266
H        0.579831   -1.209135    2.736613
H       -0.670127   -2.369547    2.235722
P        0.278439   -1.174266    0.320485
Ni      -0.906308    0.689916    0.182068
C       -3.214708   -0.602317   -0.987158
C       -2.618624   -0.235724    0.378043
H       -3.290677    0.291825   -1.622211
H       -2.543040   -1.286890   -1.523104
H       -2.542014   -1.136824    1.003312
H       -3.294074    0.449566    0.910547
C       -4.606032   -1.252485   -0.887971
H       -4.567646   -2.176088   -0.296816
H       -5.320505   -0.578970   -0.398762
H       -5.005253   -1.503784   -1.878870
C       -1.860398    2.610412   -0.297894
C       -1.570473    2.598037    1.032765
H       -2.856940    2.381606   -0.663009
H       -1.131979    2.971118   -1.017597
H       -2.322896    2.356144    1.777719
H       -0.606578    2.946042    1.390216

31
Ni-C-c_111, G=-1109.406241 a.u.
C        4.321448   -0.331286    0.266752
C        4.502655    1.024767    0.022485
C        3.500578    1.966154   -0.243279
C        3.139803   -1.079089    0.308680
C        2.129162    1.793048   -0.327276
C        1.797513   -0.715657    0.123388
C        1.311017    0.637206   -0.176805
H        5.227283   -0.904733    0.454265
H        5.524984    1.394054    0.039213
H        3.844560    2.985461   -0.408934
H        3.278419   -2.136106    0.523148
H        1.539374    2.679425   -0.547403
O        0.049220    0.823120   -0.321885
S        0.582945   -1.937678    0.252783
Ni      -1.258145   -0.551240   -0.172351
C       -2.714012    1.767017    0.677041
C       -2.601911    0.816551   -0.510094
H       -3.070725    1.224778    1.565372
H       -1.719926    2.156180    0.926628
H       -2.200048    1.322631   -1.396933
H       -3.573761    0.372312   -0.760374
C       -3.664217    2.948738    0.407420
H       -3.319032    3.540949   -0.448731
H       -4.678977    2.598777    0.180658
H       -3.725502    3.616263    1.276293
C       -2.689660   -1.852846    0.588060
C       -2.516351   -2.099606   -0.757789
H       -3.507438   -1.236112    0.947414
H       -2.167220   -2.442450    1.336000
H       -3.188667   -1.681522   -1.500435
H       -1.852295   -2.887269   -1.101283

33
Ni-C-c_112, G=-1110.597775 a.u.
C        1.847288   -0.693682   -0.124941
C        1.878311    0.724632   -0.190997
C        3.144195    1.315863   -0.437267
C        4.275438    0.530563   -0.614628
C        4.212981   -0.871409   -0.560136
C        2.985697   -1.482405   -0.319704
H        3.197191    2.399604   -0.488343
H        5.230220    1.015153   -0.806287
H        5.105030   -1.471583   -0.710710
H        2.904622   -2.566383   -0.283847
O        0.794754    1.448715   -0.036166
S        0.236956   -1.405371    0.186817
C        0.310875   -1.743765    1.997135
H       -0.686287   -2.055503    2.317382
H        1.023574   -2.552720    2.172386
H        0.618663   -0.846484    2.536627
Ni      -0.911486    0.578982    0.173780
C       -3.049376   -0.874620   -1.098782
C       -2.626614   -0.345677    0.274858
H       -3.094373   -0.048829   -1.823804
H       -2.293069   -1.571510   -1.483441
H       -2.537955   -1.173483    0.994300
H       -3.388719    0.339108    0.670670
C       -4.414860   -1.584443   -1.076658
H       -4.399807   -2.443501   -0.394722
H       -5.207170   -0.906072   -0.736762
H       -4.690587   -1.951208   -2.073245
C       -1.834010    2.413505   -0.338657
C       -1.628490    2.379693    1.017191
H       -2.802470    2.182613   -0.771455
H       -1.079078    2.832834   -0.996498
H       -2.426368    2.120602    1.706686
H       -0.709722    2.772542    1.441012

33
Ni-C-c_113, G=-1172.352572 a.u.
C       -3.681327    1.497398   -0.293301
C       -2.432565    1.621499    0.320997
C       -1.584607    0.516891    0.379822
C       -1.994839   -0.692956   -0.186832
C       -3.232532   -0.823587   -0.804603
C       -4.081630    0.284305   -0.852927
H       -4.337937    2.360300   -0.335076
H       -2.127003    2.571799    0.744408
H       -3.526466   -1.775376   -1.233726
H       -5.051661    0.193026   -1.330089
O       -0.323106    0.559703    0.975905
C       -0.165138    1.448964    2.114731
H        0.695225    1.083667    2.673226
H        0.009477    2.472770    1.775534
H       -1.062723    1.394089    2.733672
Cl      -0.900031   -2.080050   -0.102751
Ni       1.179285   -0.584583    0.179582
C        2.043040    1.711510   -1.066631
C        2.455445    0.835203    0.106135
H        2.127025    1.154448   -2.008503
H        0.995030    2.023469   -0.972038
H        2.341681    1.320512    1.082759
H        3.474316    0.452669    0.012501
C        2.934026    2.972339   -1.153505
H        2.854967    3.578513   -0.244664
H        3.986123    2.703160   -1.292053
H        2.626368    3.590152   -2.003421
C        2.434845   -1.904803   -0.808676
C        2.565301   -2.061679    0.557784
H        3.160323   -1.337226   -1.383710
H        1.760313   -2.534545   -1.384117
H        3.393246   -1.618597    1.103945
H        1.986961   -2.811784    1.094612

33
Ni-C-c_114, G=-811.992653 a.u.
C        3.972533    1.176834    0.287974
C        2.690204    1.574946   -0.107612
C        1.676270    0.621741   -0.183431
C        1.982967   -0.696495    0.142249
C        3.236739   -1.114088    0.536117
C        4.249497   -0.151894    0.607484
H        4.757753    1.923384    0.345180
H        2.500266    2.613966   -0.347423
H        3.410223   -2.157959    0.774607
H        5.247619   -0.446704    0.912760
O        0.356820    0.879782   -0.563216
F        0.945361   -1.612036    0.059426
C        0.116772    2.154475   -1.211997
H       -0.902365    2.123488   -1.587921
H        0.224964    2.967234   -0.490077
H        0.818252    2.273787   -2.040823
Ni      -0.987705   -0.654621   -0.209583
C       -2.626574    1.250597    0.961000
C       -2.598980    0.355239   -0.268649
H       -2.701899    0.639756    1.869368
H       -1.700378    1.832525    1.048310
H       -2.489712    0.893787   -1.219867
H       -3.475983   -0.292870   -0.332889
C       -3.827071    2.222862    0.911362
H       -3.772762    2.878912    0.035856
H       -4.775073    1.676942    0.867865
H       -3.837673    2.851193    1.807877
C       -1.911623   -2.317291    0.571817
C       -1.847648   -2.420140   -0.805857
H       -2.827093   -2.025307    1.077514
H       -1.136128   -2.753915    1.198198
H       -2.707173   -2.204421   -1.434027
H       -1.018426   -2.935054   -1.288034

41
Ni-C-c_115, G=-1133.296831 a.u.
C       -2.587594   -1.732590   -0.621199
C       -1.539577   -0.823047   -0.470671
C       -1.761952    0.446763    0.095288
C       -3.061131    0.779455    0.504523
C       -4.115040   -0.121187    0.358052
C       -3.871452   -1.373862   -0.204192
H       -2.420377   -2.713783   -1.049093
H       -3.253735    1.755134    0.941696
H       -5.114478    0.152051    0.680437
H       -4.682206   -2.086595   -0.320522
C       -0.553843    2.434464    1.877739
H        0.271602    3.138264    2.025333
H       -1.494732    2.991218    1.927485
H       -0.530706    1.700683    2.688349
C       -0.059667   -2.173543   -1.831040
H        0.961063   -2.078725   -2.198473
H       -0.195878   -3.155484   -1.367809
H       -0.764054   -2.046126   -2.657799
C       -0.648330    2.930288   -0.973949
H       -1.618972    3.405272   -0.799403
H        0.134333    3.692506   -0.895462
H       -0.636335    2.519733   -1.987796
O       -0.237262   -1.119496   -0.864772
P       -0.338558    1.584658    0.254014
Ni       1.476694    0.132061   -0.073803
C        1.996494   -1.400187    1.613873
C        2.658475   -1.344533    0.267673
H        2.676932   -1.064860    2.403147
H        1.166284   -0.603113    1.652188
H        2.420596   -2.161642   -0.416606
H        3.717964   -1.093169    0.252177
C        1.301304   -2.721027    1.975346
H        0.576502   -3.005996    1.206287
H        2.041432   -3.522250    2.062517
H        0.772122   -2.640192    2.929714
C        2.985447    1.490816   -0.493288
C        2.599082    0.831950   -1.650722
H        3.876830    1.192432    0.051026
H        2.599097    2.477478   -0.256013
H        3.188771    0.010569   -2.046845
H        1.883669    1.282413   -2.334666

35
Ni-C-c_116, G=-1149.022324 a.u.
C       -4.344390   -0.647707   -0.529661
C       -4.733191    0.530302    0.137571
C       -3.893322    1.491922    0.658647
C       -3.075845   -1.144894   -0.757856
C       -2.484400    1.555780    0.620373
C       -1.778460   -0.651150   -0.431007
C       -1.546794    0.668200    0.115107
H       -5.155042   -1.272750   -0.896016
H       -5.801028    0.696641    0.248732
H       -4.369157    2.334675    1.152971
H       -3.042627   -2.104827   -1.266222
H       -2.083768    2.451989    1.079087
O       -0.215027    1.022193    0.145746
C        0.121711    2.427370    0.277754
H       -0.532132    3.024650   -0.361401
H        0.045681    2.743270    1.321493
H        1.148201    2.522086   -0.063457
S       -0.468489   -1.699617   -0.762806
Ni       1.345394   -0.572103    0.170245
C        3.202797    0.983797   -0.925508
C        2.862058    0.552112    0.497099
H        3.702535    0.161275   -1.450921
H        2.290020    1.201842   -1.507803
H        2.484316    1.358152    1.139619
H        3.703450    0.072610    1.002027
C        4.110818    2.233505   -0.966227
H        3.629043    3.096355   -0.491468
H        5.051343    2.045186   -0.438790
H        4.346595    2.502193   -2.001167
C        2.479023   -2.274182    0.416266
C        1.930060   -1.895023    1.633161
H        3.513802   -2.049646    0.174829
H        2.001002   -3.033657   -0.196810
H        2.517002   -1.363750    2.376039
H        0.995394   -2.331279    1.976995

33
Ni-C-c_117, G=-1110.576639 a.u.
C       -3.973224    1.233572    0.028368
C       -2.685020    1.490205    0.506494
C       -1.684240    0.538163    0.320566
C       -1.920966   -0.672390   -0.355873
C       -3.227116   -0.903284   -0.818459
C       -4.241828    0.033719   -0.629987
H       -4.754754    1.973240    0.175142
H       -2.479319    2.427220    1.011571
H       -3.430932   -1.836177   -1.335518
H       -5.241700   -0.173911   -1.001244
O       -0.375756    0.727099    0.792344
C       -0.188525    1.726886    1.801988
H        0.796464    1.556482    2.230865
H       -0.234783    2.732353    1.369991
H       -0.954828    1.617557    2.575120
S       -0.621978   -1.836616   -0.632726
Ni       1.114977   -0.595449    0.158565
C        2.220871    1.530089   -1.178949
C        2.514058    0.756994    0.104405
H        2.245107    0.846860   -2.039731
H        1.205332    1.947287   -1.148349
H        2.448999    1.391371    0.997450
H        3.512619    0.306300    0.080650
C        3.223091    2.675360   -1.428532
H        3.203455    3.402049   -0.607472
H        4.246822    2.291432   -1.508881
H        2.987658    3.208006   -2.357814
C        2.423341   -2.152647   -0.002207
C        2.278995   -1.781191    1.332551
H        3.284354   -1.828439   -0.580061
H        1.869692   -2.994993   -0.404369
H        3.025806   -1.173466    1.834023
H        1.571718   -2.304380    1.971497

37
Ni-C-c_118, G=-1150.237060 a.u.
C        3.372070   -2.046804   -0.379365
C        2.160392   -1.985763    0.317895
C        1.448067   -0.790194    0.328700
C        1.932529    0.340002   -0.348340
C        3.138696    0.260323   -1.048436
C        3.862317   -0.933997   -1.060916
H        3.926211   -2.980160   -0.390318
H        1.787324   -2.865542    0.829449
H        3.504108    1.133887   -1.579274
H        4.799784   -0.992830   -1.603910
O        0.225509   -0.640506    0.991946
C       -0.040637   -1.530133    2.103897
H       -0.828757   -1.061077    2.690409
H       -0.369119   -2.508676    1.744905
H        0.865124   -1.626210    2.706492
S        0.968354    1.849613   -0.340631
C        1.429422    2.588688    1.280717
H        0.871170    3.523797    1.374100
H        1.174004    1.915926    2.100990
H        2.498942    2.806800    1.281502
Ni      -1.135881    0.604056    0.045257
C       -2.300287   -1.787219   -0.786576
C       -2.575490   -0.661738    0.203937
H       -2.334743   -1.404089   -1.814980
H       -1.293091   -2.199645   -0.642217
H       -2.520805   -0.981409    1.252004
H       -3.551121   -0.198661    0.035174
C       -3.332103   -2.927788   -0.648180
H       -3.308122   -3.365849    0.355869
H       -4.348357   -2.563901   -0.832555
H       -3.120130   -3.722396   -1.371390
C       -2.267850    1.791127   -1.243715
C       -2.424636    2.232371    0.054284
H       -3.013442    1.159839   -1.717114
H       -1.535154    2.245639   -1.905242
H       -3.296087    1.964101    0.643922
H       -1.815761    3.043886    0.446094

37
Ni-C-c_119, G=-1478.408571 a.u.
C        4.337645   -0.991700   -0.216151
C        3.047689   -1.436560    0.067342
C        1.950500   -0.558730    0.020331
C        2.215254    0.771224   -0.319995
C        3.490792    1.243943   -0.607746
C        4.557681    0.345410   -0.553431
H        5.169501   -1.687410   -0.173575
H        2.892681   -2.479350    0.329386
H        3.648884    2.284717   -0.868317
H        5.560359    0.696644   -0.776000
P        0.241658   -1.115749    0.394066
C        0.321949   -1.760532    2.118958
H       -0.653822   -2.166440    2.402543
H        1.074371   -2.550303    2.209780
H        0.573482   -0.947536    2.805589
C       -0.003015   -2.616469   -0.643547
H       -0.990302   -3.043133   -0.444706
H        0.059655   -2.352850   -1.702742
H        0.754434   -3.373778   -0.419701
Cl       0.873951    1.946078   -0.397172
Ni      -1.155559    0.628180    0.184312
C       -3.157253   -0.831479   -1.119355
C       -2.684310   -0.553436    0.305973
H       -3.334531    0.106542   -1.660647
H       -2.387316   -1.370212   -1.685234
H       -2.464800   -1.477734    0.850267
H       -3.427478    0.002985    0.886038
C       -4.458475   -1.661224   -1.128329
H       -4.316187   -2.628391   -0.633272
H       -5.267523   -1.134464   -0.610785
H       -4.782357   -1.851565   -2.157022
C       -2.408979    2.443383   -0.049630
C       -2.063445    2.311364    1.263049
H       -3.362290    2.081378   -0.421871
H       -1.834925    3.069036   -0.729287
H       -2.725984    1.842053    1.984024
H       -1.188423    2.812514    1.670930

39
Ni-C-c_120, G=-1455.075648 a.u.
C        4.452867    1.001304   -0.649374
C        3.178983    1.508749   -0.549562
C        1.928151    0.873710   -0.234825
C        4.916220   -0.326433   -0.459201
C        1.780310   -0.531293    0.059944
C        4.167607   -1.427937   -0.122192
C        2.767437   -1.496440    0.107295
H        5.219203    1.726667   -0.911964
H        3.087812    2.574167   -0.743738
H        5.983637   -0.481146   -0.594412
H        4.701200   -2.368686   -0.014310
C        0.120601   -1.582251    2.214111
H        0.371811   -0.721343    2.839787
H       -0.861587   -1.954833    2.520271
H        0.864271   -2.370964    2.367184
H        2.431065   -2.498003    0.366362
C       -0.194840   -2.636603   -0.482550
H       -1.211123   -3.001359   -0.310102
H       -0.068954   -2.461352   -1.554492
H        0.506209   -3.411311   -0.157672
S        0.570038    1.921288   -0.223378
P        0.027487   -1.060107    0.446036
Ni      -1.329175    0.639546    0.164455
C       -3.295649   -0.903486   -1.190799
C       -2.871600   -0.572289    0.243071
H       -3.457779    0.017061   -1.766920
H       -2.496718   -1.444065   -1.715402
H       -2.695704   -1.489254    0.819609
H       -3.658051   -0.021080    0.770505
C       -4.583452   -1.748268   -1.239032
H       -4.452641   -2.701264   -0.712945
H       -5.419359   -1.220029   -0.766853
H       -4.866049   -1.969843   -2.274191
C       -2.650069    2.406894   -0.174553
C       -2.389520    2.321828    1.159753
H       -3.551073    1.978276   -0.601481
H       -2.061205    3.045686   -0.827730
H       -3.069555    1.822064    1.842530
H       -1.573699    2.879406    1.612231

37
Ni-C-c_121, G=-1416.631988 a.u.
C        4.333148   -1.007811   -0.329050
C        3.054593   -1.460745   -0.012433
C        1.969090   -0.573451    0.000984
C        2.150663    0.793446   -0.303416
C        3.450353    1.236336   -0.617611
C        4.520308    0.346797   -0.631284
H        5.172338   -1.697202   -0.340782
H        2.903525   -2.511501    0.226475
H        3.607422    2.284617   -0.853587
H        5.513670    0.711738   -0.881020
P        0.264245   -1.052536    0.425777
C        0.332754   -1.576073    2.197567
H       -0.653241   -1.924882    2.519532
H        1.066480   -2.376056    2.344376
H        0.616792   -0.715887    2.810036
C       -0.034204   -2.643171   -0.463010
H       -1.030187   -3.024814   -0.221775
H        0.026008   -2.475052   -1.541762
H        0.709862   -3.395226   -0.180866
S        0.791072    1.928449   -0.287838
Ni      -1.083732    0.667545    0.153876
C       -3.143652   -0.908143   -1.108897
C       -2.659159   -0.520419    0.293245
H       -3.326384   -0.006763   -1.710561
H       -2.359950   -1.461690   -1.643423
H       -2.489177   -1.425407    0.893564
H       -3.439409    0.048124    0.818443
C       -4.427565   -1.757523   -1.096454
H       -4.275751   -2.693693   -0.544466
H       -5.250401   -1.219383   -0.609962
H       -4.749036   -2.015405   -2.113516
C       -2.360937    2.421230   -0.209197
C       -2.067955    2.366598    1.123246
H       -3.276674    1.991717   -0.602704
H       -1.775771    3.032157   -0.889868
H       -2.736680    1.888777    1.832477
H       -1.234392    2.924995    1.537454

41
Ni-C-c_122, G=-1456.293487 a.u.
C        4.306138   -1.122967   -0.133599
C        3.004767   -1.599168    0.020938
C        1.916622   -0.712945    0.043653
C        2.165891    0.664139   -0.088561
C        3.472332    1.146202   -0.224237
C        4.539727    0.249015   -0.255419
H        5.137551   -1.820848   -0.150717
H        2.840762   -2.668266    0.124926
H        3.653846    2.214234   -0.298067
H        5.553228    0.622626   -0.364261
P        0.188416   -1.288503    0.274427
C        0.210915   -2.214129    1.868822
H       -0.778793   -2.639764    2.058421
H        0.947151   -3.023897    1.844238
H        0.459218   -1.532305    2.686857
C       -0.061432   -2.596546   -0.998624
H       -1.061398   -3.026839   -0.893390
H        0.032831   -2.169253   -2.000573
H        0.676625   -3.396502   -0.883965
S        0.805555    1.847579   -0.041178
C        0.649680    2.292441   -1.820922
H        0.425463    1.411609   -2.425268
H       -0.162913    3.018530   -1.900225
H        1.579344    2.756792   -2.155336
Ni      -1.140364    0.493442    0.344575
C       -3.184195   -0.659484   -1.152792
C       -2.692504   -0.688346    0.296062
H       -3.321690    0.375081   -1.496407
H       -2.437364   -1.106121   -1.822093
H       -2.507561   -1.714534    0.630764
H       -3.429168   -0.255749    0.981064
C       -4.519197   -1.413239   -1.322828
H       -4.419252   -2.464310   -1.029332
H       -5.306013   -0.966447   -0.705200
H       -4.850067   -1.382919   -2.366622
C       -2.418673    2.305928    0.605731
C       -2.018764    1.865597    1.832183
H       -3.380843    2.024496    0.189255
H       -1.885334    3.102631    0.093491
H       -2.644263    1.218975    2.439223
H       -1.134146    2.273689    2.315106

31
Ni-C-c_123, G=-1494.123985 a.u.
C        4.175908   -0.893725    0.773854
C        4.765638    0.224873    0.140011
C        4.116987    1.207698   -0.571821
C        2.852664   -1.268901    0.850948
C        2.732388    1.326057   -0.833493
C        1.645316   -0.682882    0.335910
C        1.675028    0.522792   -0.453191
H        4.868816   -1.559976    1.281734
H        5.845583    0.310520    0.225429
H        4.730896    1.997073   -0.996508
H        2.668294   -2.181866    1.410269
H        2.460227    2.190196   -1.432904
S        0.216843   -1.536973    0.731221
Cl       0.122978    1.111528   -1.071762
Ni      -1.681306   -0.403269   -0.062662
C       -2.661504    1.334168    1.239219
C       -3.115955    0.852234   -0.116433
H       -3.346535    0.991456    2.021284
H       -1.683014    0.820090    1.508534
H       -2.934029    1.536114   -0.951547
H       -4.111711    0.414075   -0.169695
C       -2.386767    2.843417    1.346896
H       -1.666082    3.170383    0.589664
H       -3.313564    3.405245    1.196782
H       -1.987846    3.099227    2.333256
C       -2.880276   -2.076854   -0.307914
C       -2.441499   -1.622235   -1.540456
H       -3.878842   -1.849870    0.053240
H       -2.356022   -2.875481    0.211058
H       -3.087739   -1.026741   -2.179091
H       -1.559555   -2.053158   -2.007713

35
Ni-C-c_124, G=-1472.010472 a.u.
C        4.398641    0.771637   -0.638259
C        4.789559   -0.590931   -0.577655
C        3.992640   -1.672990   -0.290297
C        3.156295    1.338925   -0.475616
C        2.607692   -1.678255    0.017787
C        1.870672    0.756003   -0.199137
C        1.690565   -0.646934    0.086966
H        5.198934    1.473717   -0.859229
H        5.839041   -0.793216   -0.775393
H        4.469905   -2.649177   -0.285747
H        3.121875    2.419050   -0.589471
H        2.204666   -2.666435    0.228843
S        0.553654    1.843012   -0.222783
S        0.017688   -1.193955    0.549757
C        0.150316   -1.102894    2.387582
H        0.426123   -0.095775    2.703466
H       -0.836123   -1.361825    2.777993
H        0.883730   -1.836462    2.727945
Ni      -1.375650    0.546082    0.120952
C       -3.006970   -1.352372   -1.188783
C       -2.877561   -0.707541    0.189772
H       -3.125079   -0.581620   -1.962871
H       -2.092853   -1.905561   -1.442294
H       -2.695160   -1.456945    0.971961
H       -3.783278   -0.158408    0.465028
C       -4.208088   -2.316623   -1.263705
H       -4.109366   -3.126819   -0.532604
H       -5.148735   -1.792809   -1.060679
H       -4.279785   -2.766097   -2.260188
C       -2.677579    2.138975   -0.496789
C       -2.553274    2.174717    0.867970
H       -3.522251    1.651901   -0.973746
H       -2.057885    2.762235   -1.136074
H       -3.293987    1.720004    1.518246
H       -1.820474    2.818740    1.347564

29
Ni-C-c_125, G=-1455.695039 a.u.
C        3.545616   -0.801848    0.458811
C        2.225686   -0.454989    0.183748
C        1.814009    0.830778   -0.187530
C        2.839488    1.798197   -0.271986
C        4.166295    1.480525   -0.004238
C        4.529266    0.180033    0.362651
H        3.793873   -1.819533    0.742214
H        2.566558    2.810338   -0.555227
H        4.925268    2.254285   -0.081110
H        5.564566   -0.070120    0.573000
S        0.150983    1.299448   -0.558572
Cl       0.990076   -1.730177    0.318537
Ni      -1.103484   -0.503702   -0.225007
C       -3.016365    1.369023    0.822564
C       -2.649138    0.649332   -0.470899
H       -3.166325    0.645167    1.636044
H       -2.187896    2.015235    1.131613
H       -2.406725    1.350011   -1.276040
H       -3.461540   -0.003291   -0.812669
C       -4.295623    2.212973    0.665646
H       -4.170578    2.974322   -0.113225
H       -5.154681    1.589633    0.388194
H       -4.542055    2.727203    1.602411
C       -2.290191   -2.102695    0.500857
C       -2.064876   -2.266374   -0.847095
H       -3.206101   -1.653609    0.870958
H       -1.676092   -2.608996    1.241334
H       -2.792884   -1.954930   -1.589406
H       -1.259853   -2.899950   -1.211037

33
Ni-C-c_126, G=-1433.573618 a.u.
C        2.174602   -0.351014    0.007753
C        1.779810    0.991117   -0.155111
C        2.802199    1.959015   -0.229466
C        4.143033    1.595769   -0.154219
C        4.515893    0.254694   -0.006006
C        3.523757   -0.719500    0.071401
H        2.525486    3.001775   -0.354330
H        4.907476    2.365897   -0.219699
H        5.563584   -0.027010    0.040641
H        3.788171   -1.768345    0.176839
S        0.910275   -1.612985    0.140493
S        0.089612    1.500478   -0.282166
C        0.747357   -1.725579    1.970652
H        0.493546   -0.746147    2.380606
H       -0.047871   -2.441509    2.193396
H        1.688519   -2.084848    2.392300
Ni      -1.102570   -0.377454   -0.370166
C       -3.151202    1.205259    0.883348
C       -2.681397    0.775315   -0.505263
H       -3.321107    0.324341    1.520332
H       -2.366094    1.792861    1.372800
H       -2.428011    1.637468   -1.130231
H       -3.460420    0.199483   -1.021053
C       -4.448568    2.033665    0.831201
H       -4.307799    2.943185    0.235332
H       -5.268121    1.462336    0.377628
H       -4.765721    2.335728    1.837075
C       -2.323016   -2.114072   -0.175062
C       -1.968935   -1.929999   -1.491909
H       -3.276404   -1.766939    0.209784
H       -1.781285   -2.815222    0.454595
H       -2.628297   -1.433222   -2.195818
H       -1.123065   -2.459028   -1.922705

33
Ni-C-c_127, G=-1495.341628 a.u.
C       -3.556684    0.890769   -0.040971
C       -2.241376    0.490347    0.159116
C       -1.808139   -0.807222   -0.141392
C       -2.731872   -1.714822   -0.673953
C       -4.056498   -1.327707   -0.883576
C       -4.465885   -0.032563   -0.565785
H       -3.865584    1.901403    0.203079
H       -2.406468   -2.719934   -0.923818
H       -4.764148   -2.038462   -1.297764
H       -5.494929    0.271765   -0.728786
S       -0.115980   -1.349977    0.119630
C       -0.117943   -1.671987    1.935318
H       -0.806870   -2.495102    2.134456
H        0.896920   -1.969085    2.207815
H       -0.412282   -0.780159    2.490123
Cl      -1.089134    1.670704    0.813314
Ni       1.100206    0.618625   -0.121229
C        3.280474   -1.235723    0.192176
C        2.609128   -0.347953   -0.844679
H        3.563846   -0.651435    1.077946
H        2.598857   -2.024798    0.533278
H        2.158953   -0.909476   -1.671953
H        3.303658    0.393273   -1.247789
C        4.546235   -1.900648   -0.391357
H        4.302135   -2.517718   -1.262456
H        5.280570   -1.149467   -0.701103
H        5.015976   -2.543485    0.360489
C        2.230635    2.365590    0.254796
C        1.681535    2.469042   -0.998675
H        3.256800    2.041732    0.401725
H        1.739316    2.803172    1.121848
H        2.247433    2.223981   -1.892410
H        0.733343    2.977219   -1.156795

35
Ni-C-c_128, G=-764.275273 a.u.
C       -2.743310    1.928326   -0.224023
C       -2.468984   -0.552228   -0.433927
C       -1.854919    2.899403    0.086823
C       -0.684101    0.952894    0.105442
H       -1.986861    3.965717    0.185319
N       -0.612824    2.289613    0.283066
N       -2.012640    0.744310   -0.207811
C        0.574781    3.065226    0.663884
H        1.393715    2.861676   -0.024578
H        0.320651    4.124380    0.612397
H        0.873542    2.818583    1.684540
H       -3.521057   -0.656217   -0.702280
H       -3.797675    1.968935   -0.449972
N       -1.637979   -1.508505   -0.315641
C       -2.101992   -2.868346   -0.581949
H       -1.587322   -3.259164   -1.465473
H       -1.856571   -3.511324    0.268133
H       -3.182864   -2.912692   -0.757025
Ni       0.296439   -0.748909    0.200910
C        2.563265    0.476753   -0.957056
C        2.031968    0.073164    0.420284
H        2.579376   -0.393197   -1.627964
H        1.894429    1.204708   -1.436046
H        1.959201    0.920452    1.105382
H        2.697024   -0.660564    0.887777
C        3.985803    1.064707   -0.881080
H        4.013766    1.961942   -0.251151
H        4.689522    0.340719   -0.455584
H        4.347469    1.340376   -1.877778
C        1.234909   -2.716822    0.044836
C        0.861614   -2.499209    1.339415
H        2.249637   -2.529362   -0.291113
H        0.597684   -3.260484   -0.645775
H        1.562137   -2.131396    2.082332
H       -0.096191   -2.844785    1.720185

31
Ni-C-c_129, G=-744.872427 a.u.
C       -3.368204    0.061234   -0.288290
C       -1.853353   -1.934910   -0.457762
C       -3.095450    1.342670    0.030002
C       -1.090241    0.265381    0.097792
H       -3.746397    2.199376    0.118450
N       -1.713992    1.442323    0.262461
N       -2.135404   -0.597388   -0.243429
C       -1.103813    2.726526    0.627226
H       -1.100481    3.391179   -0.240575
H       -1.688519    3.178200    1.431756
H       -0.087104    2.561412    0.967875
O       -0.705656   -2.339717   -0.344937
H       -2.698092   -2.579743   -0.723786
H       -4.294440   -0.436658   -0.531740
Ni       0.616018   -0.727107    0.154481
C        1.995283    1.587438   -0.784493
C        1.792265    0.756718    0.480912
H        2.383268    0.952306   -1.591703
H        1.040643    1.985799   -1.150966
H        1.365212    1.326952    1.313082
H        2.742752    0.339890    0.828581
C        2.978213    2.752093   -0.554212
H        2.612519    3.436919    0.220047
H        3.959212    2.383848   -0.234716
H        3.118481    3.327549   -1.475650
C        2.262438   -2.036085   -0.384210
C        1.986674   -2.213083    0.940312
H        3.079227   -1.402047   -0.715534
H        1.785004   -2.652911   -1.141834
H        2.569340   -1.726395    1.716730
H        1.279035   -2.971388    1.267113

31
Ni-C-c_130, G=-1067.824382 a.u.
C       -3.253583    0.720044   -0.337807
C       -2.192294   -1.487119   -0.642766
C       -2.792593    1.885318    0.154497
C       -1.001333    0.472950    0.161128
H       -3.296234    2.824296    0.325351
N       -1.432826    1.714241    0.454820
N       -2.158014   -0.151946   -0.323484
C       -0.650937    2.809403    1.046913
H        0.099129    3.166236    0.340526
H       -1.335947    3.623601    1.284392
H       -0.173329    2.468653    1.965444
H       -3.149804   -1.838841   -1.023716
H       -4.232695    0.421355   -0.679071
S       -0.905336   -2.475646   -0.447455
Ni       0.620654   -0.645712    0.228944
C        1.988515    1.465104   -1.052442
C        1.864468    0.837075    0.335046
H        2.234159    0.695635   -1.797253
H        1.031448    1.896596   -1.374406
H        1.539307    1.544422    1.098736
H        2.824283    0.425819    0.661332
C        3.078639    2.555024   -1.093961
H        2.859570    3.365580   -0.388811
H        4.059207    2.143181   -0.831571
H        3.152943    2.989446   -2.096774
C        2.308492   -2.068101    0.020076
C        1.958538   -1.965797    1.334465
H        3.123239   -1.485401   -0.398616
H        1.919795   -2.863235   -0.610341
H        2.482827   -1.303095    2.015964
H        1.257573   -2.663466    1.787425

34
Ni-C-c_131, G=-747.068209 a.u.
C        1.951440    0.971572    0.072217
C        3.277794    1.324743    0.312489
C        4.215065    0.309537    0.521695
C        3.786577   -1.013551    0.476380
C        2.435389   -1.279052    0.228495
N        1.529355   -0.316067    0.032513
H        5.255768    0.551269    0.712485
H        3.568274    2.370358    0.333760
H        4.476709   -1.836603    0.627301
H        2.079805   -2.303633    0.183066
C        0.909051    1.966321   -0.177614
H        1.191122    3.021140   -0.208576
N       -0.303617    1.592823   -0.375798
C       -1.296370    2.623179   -0.683117
H       -1.679144    2.459515   -1.694890
H       -2.133427    2.547230    0.014004
H       -0.863445    3.626741   -0.620992
Ni      -0.560947   -0.396678   -0.279296
C       -3.023081    0.043005    1.030180
C       -2.486518   -0.264325   -0.367953
H       -2.804492   -0.789201    1.712160
H       -2.524207    0.921957    1.461055
H       -2.704848    0.531322   -1.087211
H       -2.917522   -1.191164   -0.758587
C       -4.545541    0.288326    1.019498
H       -4.805948    1.143433    0.385276
H       -5.082538   -0.586651    0.637325
H       -4.910516    0.493632    2.031653
C       -0.752636   -2.464074    0.170446
C       -0.541625   -2.309303   -1.176456
H       -1.749641   -2.617082    0.569416
H        0.062739   -2.660875    0.861072
H       -1.364315   -2.327534   -1.884390
H        0.454697   -2.362438   -1.608209

32
Ni-C-c_132, G=-708.567721 a.u.
C       -1.873704    1.167156   -0.108075
C       -2.348568    2.488578   -0.071458
C       -1.245342    3.288536    0.258866
C       -0.150920    2.420986    0.408584
N       -0.520676    1.140872    0.186310
H       -3.365389    2.811531   -0.258174
H       -1.227364    4.364078    0.378796
H        0.869854    2.675908    0.662193
C       -2.481194   -0.085413   -0.357957
H       -3.544935   -0.140778   -0.610574
N       -1.754028   -1.165225   -0.283851
C       -2.374384   -2.444475   -0.575442
H       -3.458398   -2.350789   -0.728072
H       -1.945070   -2.889415   -1.483531
H       -2.210418   -3.154563    0.245261
Ni       0.215747   -0.637033    0.203211
C        2.611865    0.602906   -0.781791
C        2.002810    0.059733    0.511948
H        2.649448   -0.189643   -1.543853
H        1.971271    1.390217   -1.195965
H        1.905116    0.841945    1.272871
H        2.641608   -0.730056    0.929287
C        4.033480    1.159349   -0.582106
H        4.035083    1.983563    0.141799
H        4.712863    0.385923   -0.202523
H        4.449073    1.538910   -1.523904
C        0.996809   -2.531559   -0.250791
C        0.657478   -2.474605    1.080671
H        2.021681   -2.386141   -0.576631
H        0.314683   -2.941407   -0.989135
H        1.401040   -2.283438    1.847692
H       -0.308122   -2.825617    1.432666

30
Ni-C-c_133, G=-727.657382 a.u.
C       -2.036894   -0.640552   -0.195922
C       -3.379574   -0.281560   -0.251708
C       -3.734993    1.036776    0.054334
C       -2.726610    1.927926    0.401529
C       -1.395397    1.486893    0.432587
N       -1.044285    0.232133    0.140202
H       -4.772798    1.352278    0.022163
H       -4.127553   -1.018973   -0.526580
H       -2.948460    2.960351    0.649851
H       -0.596637    2.167829    0.700552
C       -1.571085   -2.003228   -0.485043
H       -2.301412   -2.772722   -0.770980
O       -0.374612   -2.279496   -0.403522
Ni       0.786045   -0.634172    0.134360
C        1.890086    1.830937   -0.721754
C        1.776026    0.961780    0.528800
H        2.439832    1.292005   -1.504209
H        0.900564    2.050697   -1.144293
H        1.211411    1.437324    1.341900
H        2.764049    0.702181    0.919484
C        2.616937    3.159596   -0.429376
H        2.079905    3.751659    0.320783
H        3.629021    2.980445   -0.050957
H        2.698389    3.761181   -1.340931
C        2.534817   -1.679295   -0.419766
C        2.265028   -1.932799    0.901608
H        3.287894   -0.955372   -0.715419
H        2.155023   -2.334248   -1.200622
H        2.788477   -1.416853    1.700798
H        1.659892   -2.788776    1.191410

32
Ni-C-c_134, G=-728.806508 a.u.
C       -1.191992    1.884381    0.155621
H       -1.498855    2.931187    0.197610
N        0.034749    1.540232    0.384476
C        0.976787    2.604656    0.739881
H        1.347208    2.438097    1.756056
H        1.829314    2.590096    0.056823
H        0.501186    3.589522    0.693338
C       -2.207496    0.925368   -0.146234
C       -3.543533    0.990565   -0.444772
O       -1.802868   -0.396111   -0.136802
C       -3.989175   -0.352098   -0.632237
H       -4.137208    1.891207   -0.522481
C       -2.906186   -1.154181   -0.436290
H       -4.989048   -0.678664   -0.880146
H       -2.756211   -2.222532   -0.465372
Ni       0.421717   -0.411745    0.290268
C        2.843087    0.108244   -1.020979
C        2.330097   -0.222777    0.375169
H        2.631578   -0.718093   -1.711217
H        2.333281    0.989816   -1.430413
H        2.504202    0.572714    1.105134
H        2.760117   -1.151499    0.759848
C        4.364924    0.369348   -1.007256
H        4.617427    1.217566   -0.361418
H        4.913111   -0.506247   -0.643595
H        4.719554    0.595061   -2.018394
C        0.571244   -2.462730   -0.163131
C        0.372983   -2.301337    1.186937
H        1.559622   -2.647865   -0.571667
H       -0.259130   -2.637753   -0.843249
H        1.195892   -2.346471    1.893950
H       -0.624844   -2.326665    1.620513

34
Ni-C-c_135, G=-1033.656504 a.u.
C        2.130038    0.919603    0.117254
C        3.501005    1.115449    0.320917
C        4.342271    0.013903    0.472853
C        3.786979   -1.259865    0.414075
C        2.410776   -1.378753    0.204565
N        1.585394   -0.334905    0.058384
H        5.406992    0.152431    0.632434
H        3.895220    2.125537    0.358860
H        4.393010   -2.152319    0.524647
H        1.964593   -2.365315    0.149405
C        1.224077    2.049433   -0.040836
H        1.638650    3.053615   -0.018543
C       -1.430265    3.192355   -0.459223
H       -1.887233    3.188037   -1.454121
H       -2.230906    3.202203    0.286794
H       -0.819309    4.091689   -0.345905
P       -0.395597    1.691753   -0.244444
Ni      -0.562702   -0.511019   -0.250492
C       -3.121179   -0.177311    0.986211
C       -2.509277   -0.397907   -0.397477
H       -2.754358   -0.931089    1.696143
H       -2.813092    0.793848    1.396034
H       -2.778480    0.402277   -1.095938
H       -2.850360   -1.339699   -0.838219
C       -4.660567   -0.241392    0.944601
H       -5.070789    0.520476    0.272287
H       -5.006499   -1.219758    0.593091
H       -5.079842   -0.074224    1.942644
C       -0.719416   -2.661356    0.089822
C       -0.461946   -2.444015   -1.233604
H       -1.730939   -2.819113    0.449362
H        0.070550   -2.862166    0.808368
H       -1.259865   -2.419182   -1.969600
H        0.549524   -2.451544   -1.630941

30
Ni-C-c_136, G=-1050.613554 a.u.
C       -2.089106   -0.447704   -0.177747
C       -3.405108    0.027288   -0.202486
C       -3.669985    1.349690    0.158335
C       -2.597604    2.148274    0.530026
C       -1.303745    1.606531    0.522328
N       -1.029693    0.344474    0.177923
H       -4.684119    1.735785    0.148767
H       -4.206679   -0.642026   -0.497508
H       -2.734885    3.183254    0.824313
H       -0.465267    2.228411    0.804367
C       -1.828064   -1.832252   -0.519132
H       -2.687211   -2.431606   -0.819800
S       -0.345761   -2.522706   -0.460281
Ni       0.849258   -0.504641    0.181378
C        1.796751    1.951259   -0.850975
C        1.793197    1.165252    0.457696
H        2.306213    1.371452   -1.632283
H        0.776789    2.122761   -1.218069
H        1.269918    1.665861    1.281419
H        2.814848    0.972781    0.795674
C        2.510560    3.310898   -0.699154
H        2.011433    3.941881    0.045276
H        3.550203    3.177850   -0.381397
H        2.514547    3.849789   -1.652628
C        2.718717   -1.479647   -0.167502
C        2.392963   -1.586125    1.162145
H        3.411070   -0.722284   -0.521199
H        2.486421   -2.274887   -0.871212
H        2.812406   -0.916999    1.906836
H        1.873668   -2.460882    1.546708

28
Ni-C-c_137, G=-689.175870 a.u.
C       -2.255488   -0.040765   -0.178602
C       -3.298287    0.911458   -0.137028
C       -2.707338    2.114705    0.243466
C       -1.328726    1.852848    0.419486
N       -1.050182    0.566632    0.166646
H       -4.343005    0.728886   -0.355262
H       -3.195040    3.070720    0.383242
H       -0.553031    2.548143    0.715775
C       -2.177044   -1.413531   -0.462073
H       -3.074099   -1.980698   -0.745141
O       -1.070798   -2.023937   -0.394793
Ni       0.404094   -0.685154    0.141002
C        2.069658    1.513635   -0.656986
C        1.720428    0.662799    0.564542
H        2.466489    0.876758   -1.460620
H        1.163388    1.980538   -1.061392
H        1.278730    1.267282    1.366094
H        2.618811    0.175972    0.965875
C        3.104370    2.608928   -0.340529
H        2.730051    3.293434    0.430607
H        4.040679    2.174254    0.030612
H        3.339731    3.203271   -1.232051
C        1.843124   -2.056119   -0.515545
C        1.550554   -2.302560    0.803226
H        2.733383   -1.506047   -0.804636
H        1.302750   -2.567767   -1.307302
H        2.196523   -1.955568    1.603959
H        0.770168   -3.008181    1.074276

28
Ni-C-c_138, G=-1012.141651 a.u.
C       -2.187669    0.583106   -0.122161
C       -2.928035    1.798518   -0.040644
C       -2.030063    2.781579    0.333955
C       -0.769812    2.139762    0.467727
N       -0.848088    0.833417    0.196377
H       -3.988238    1.903765   -0.233086
H       -2.226125    3.832808    0.499221
H        0.167364    2.601447    0.748850
C       -2.597586   -0.703386   -0.427182
H       -3.644292   -0.875540   -0.674170
S       -1.531758   -2.013879   -0.423096
Ni       0.401677   -0.658667    0.181001
C        2.344765    1.255606   -0.749990
C        1.921749    0.516953    0.519861
H        2.610686    0.532144   -1.534240
H        1.504739    1.835782   -1.150626
H        1.609460    1.204954    1.314002
H        2.758110   -0.076228    0.910667
C        3.543054    2.195643   -0.521821
H        3.305740    2.963241    0.225166
H        4.417432    1.641765   -0.158673
H        3.829746    2.706519   -1.449342
C        1.713759   -2.227304   -0.350571
C        1.391828   -2.334366    0.980577
H        2.642043   -1.763746   -0.669288
H        1.169274   -2.783715   -1.107862
H        2.052616   -1.957570    1.755034
H        0.577310   -2.971462    1.312707

28
Ni-C-c_139, G=-709.391885 a.u.
C       -2.301441   -0.314783   -0.199139
C       -3.450857    0.432139   -0.112264
C       -3.070923    1.725318    0.344287
C       -1.716095    1.701466    0.511398
O       -1.219020    0.471083    0.186743
H       -4.450296    0.090343   -0.346699
H       -3.720389    2.569464    0.527950
H       -0.993216    2.434594    0.835428
C       -1.946661   -1.651432   -0.560671
H       -2.738266   -2.339451   -0.881740
O       -0.764094   -2.033294   -0.512092
Ni       0.633867   -0.646010    0.096831
C        1.843920    1.700039   -0.704599
C        1.760519    0.819795    0.538385
H        2.411610    1.187155   -1.490955
H        0.845356    1.896528   -1.121373
H        1.204050    1.280273    1.369565
H        2.747084    0.524189    0.903584
C        2.524993    3.052363   -0.398498
H        1.969347    3.617515    0.358406
H        3.543007    2.901958   -0.024875
H        2.581911    3.662826   -1.305635
C        2.209815   -1.884033   -0.379233
C        1.860467   -2.075769    0.944608
H        3.071875   -1.282969   -0.653070
H        1.782929   -2.509751   -1.159898
H        2.430239   -1.626996    1.752952
H        1.148974   -2.850340    1.222234

28
Ni-C-c_140, G=-1032.362058 a.u.
C       -2.792415    1.230745    0.431245
C       -3.986503    0.567917    0.530598
C       -3.702047   -0.799304    0.301532
C       -2.339482   -0.901781    0.072680
O       -1.778337    0.366685    0.154320
H       -2.520163    2.271353    0.528435
H       -4.948131    1.013054    0.743215
H       -4.403258   -1.623171    0.301212
C       -1.482658   -1.978943   -0.204942
H       -1.945849   -2.963145   -0.263838
S        0.160066   -1.871811   -0.448724
Ni       0.538308    0.373968   -0.237017
C        3.020650   -0.459983    0.842122
C        2.433444    0.070139   -0.457263
H        2.822042    0.235677    1.668007
H        2.561515   -1.416851    1.117630
H        2.512315   -0.634090   -1.292868
H        2.873442    1.026017   -0.754021
C        4.547423   -0.655531    0.709249
H        4.786525   -1.372426   -0.083223
H        5.051273    0.289126    0.478144
H        4.958405   -1.038306    1.649224
C        0.787268    2.385392    0.372109
C        0.543731    2.353589   -0.978160
H        1.795696    2.468934    0.765690
H       -0.013620    2.538404    1.092670
H        1.348050    2.407056   -1.705788
H       -0.461702    2.469308   -1.378002

39
Ni-C-c_141, G=-879.368584 a.u.
C        2.415900    1.561234    0.013945
C        1.893952   -0.864778    0.175581
C        3.255071   -1.086757    0.410110
C        4.166734   -0.003933    0.447848
C        3.790544    1.309276    0.254748
C        1.607089    2.651276   -0.241577
C        0.233940    0.831384   -0.241317
H        3.611592   -2.097311    0.561147
H        5.214414   -0.227664    0.634298
H        4.500268    2.127492    0.277722
H        1.846865    3.698434   -0.332597
N        0.309988    2.182638   -0.390217
N        1.533415    0.477251    0.001410
C       -0.790781    3.082254   -0.722182
H       -1.592794    2.995631    0.010626
H       -0.411055    4.105596   -0.714918
H       -1.182742    2.855251   -1.716251
N        0.853749   -1.694271    0.075879
C        1.183265   -3.101186    0.216148
H        0.297102   -3.720206    0.058108
H        1.940398   -3.426037   -0.515900
H        1.575802   -3.341240    1.217874
Ni      -0.914143   -0.738179   -0.237437
C       -2.983305    0.838471    1.031826
C       -2.565596    0.304217   -0.343305
H       -3.088681    0.005123    1.741318
H       -2.191323    1.472561    1.453538
H       -2.459229    1.120307   -1.064681
H       -3.361790   -0.344048   -0.735711
C       -4.304568    1.627709    1.005116
H       -4.233351    2.499732    0.341892
H       -5.127287    1.004038    0.633979
H       -4.581089    1.988386    2.004147
C       -2.084294   -2.471389    0.234353
C       -1.822957   -2.450061   -1.110907
H       -3.022780   -2.098587    0.630031
H       -1.464070   -3.030278    0.927001
H       -2.544428   -2.057801   -1.820374
H       -0.979833   -2.985989   -1.534833

43
Ni-C-c_142, G=-919.037624 a.u.
C        2.352802    1.707982   -0.075253
C        1.960771   -0.687875    0.195615
C        3.303335   -0.882125    0.301833
C        4.214922    0.223574    0.214713
C        3.754900    1.497324    0.041969
C        1.520085    2.780477   -0.284377
C        0.170816    0.943054   -0.185697
H        3.692534   -1.879544    0.467612
H        5.278920    0.031050    0.298494
H        4.425745    2.346800   -0.020059
H        1.746043    3.828481   -0.400256
N        0.229809    2.295955   -0.344336
N        1.489520    0.598627   -0.008358
C       -0.901696    3.195939   -0.594407
H       -1.676537    3.045321    0.155761
H       -0.540106    4.222657   -0.530155
H       -1.308438    3.023079   -1.592769
N        0.912550   -1.670050    0.313015
C        1.267329   -2.926299   -0.393346
H        2.123686   -3.429320    0.071861
H        0.418495   -3.610976   -0.354039
H        1.505991   -2.703821   -1.435177
C        0.657143   -1.946147    1.762570
H       -0.188725   -2.629541    1.856579
H        1.537532   -2.399521    2.234415
H        0.416157   -1.011681    2.273860
Ni      -0.996564   -0.614267   -0.304317
C       -3.047596    0.761899    1.066660
C       -2.643677    0.405559   -0.364377
H       -3.112972   -0.147800    1.679968
H       -2.280979    1.387342    1.542979
H       -2.515282    1.283546   -0.998015
H       -3.409420   -0.220496   -0.833838
C       -4.406072    1.488148    1.121105
H       -4.380182    2.425193    0.552207
H       -5.203410    0.866653    0.698580
H       -4.678165    1.728415    2.154795
C       -2.151309   -2.459935   -0.348349
C       -1.773475   -2.108613   -1.615273
H       -3.126446   -2.198865    0.049490
H       -1.594378   -3.197517    0.221274
H       -2.430965   -1.553769   -2.276570
H       -0.888135   -2.535734   -2.078698

35
Ni-C-c_143, G=-859.990327 a.u.
C        2.586573    1.194160    0.026447
C        1.821738   -1.175546    0.173764
C        3.143055   -1.545628    0.386030
C        4.165557   -0.560833    0.419267
C        3.928339    0.786504    0.245486
C        1.883959    2.361942   -0.202352
C        0.338263    0.683043   -0.215251
H        3.371116   -2.595909    0.521647
H        5.186645   -0.893796    0.588322
H        4.724530    1.521007    0.270623
H        2.218799    3.384037   -0.280875
N        0.546078    2.019083   -0.346483
N        1.602913    0.199737    0.008182
C       -0.479124    3.029781   -0.578096
H       -0.737498    3.535642    0.357484
H       -0.098355    3.766872   -1.290121
H       -1.366818    2.557981   -0.990524
O        0.758923   -1.890956    0.102109
Ni      -0.902132   -0.818869   -0.209575
C       -2.949995    0.902208    0.900101
C       -2.536015    0.208176   -0.400539
H       -3.053879    0.156195    1.700993
H       -2.159416    1.584040    1.239038
H       -2.414061    0.927698   -1.220242
H       -3.330778   -0.482244   -0.715584
C       -4.271499    1.681347    0.778541
H       -4.198755    2.468687    0.017200
H       -5.094281    1.018123    0.484343
H       -4.547575    2.157460    1.727989
C       -1.983756   -2.568613    0.412645
C       -1.769488   -2.640959   -0.936004
H       -2.930283   -2.227069    0.820249
H       -1.271445   -3.001032    1.108314
H       -2.535512   -2.358099   -1.651621
H       -0.882706   -3.128849   -1.328127

43
Ni-C-c_144, G=-1205.669132 a.u.
C        2.148231    1.974423   -0.102964
C        1.995242   -0.436416    0.284897
C        3.315132   -0.443942    0.624909
C        4.090707    0.763422    0.634698
C        3.522654    1.949383    0.266211
C        1.264586    2.924004   -0.554164
C        0.087580    0.971060   -0.422073
H        3.792812   -1.384076    0.880732
H        5.135881    0.719714    0.921151
H        4.090432    2.873138    0.241940
H        1.408647    3.972691   -0.760716
N        0.052465    2.297002   -0.744381
N        1.402582    0.782352   -0.047889
C       -1.097189    3.029756   -1.283972
H       -1.785826    3.308218   -0.483865
H       -0.727406    3.933237   -1.770646
H       -1.609574    2.413133   -2.020814
C        1.706349   -3.026258   -0.992438
H        2.670280   -3.327349   -0.570153
H        1.087343   -3.920809   -1.119203
H        1.870101   -2.577715   -1.976393
C        0.835214   -2.659870    1.752931
H        0.194224   -3.546692    1.716797
H        1.844769   -2.969958    2.040397
H        0.439514   -1.979893    2.512678
P        0.819576   -1.828423    0.101628
Ni      -1.148467   -0.558013   -0.372978
C       -2.560916    1.026294    1.475789
C       -2.716632    0.538120    0.035619
H       -2.247848    0.196734    2.128097
H       -1.766471    1.780027    1.545449
H       -2.881136    1.351916   -0.670385
H       -3.575453   -0.137309   -0.040685
C       -3.872695    1.612800    2.033886
H       -4.211833    2.464586    1.432914
H       -4.673430    0.864779    2.032019
H       -3.737306    1.958764    3.064770
C       -2.357187   -2.412597   -0.456132
C       -2.356314   -1.777334   -1.667722
H       -3.152286   -2.258393    0.267569
H       -1.702177   -3.256857   -0.267140
H       -3.160493   -1.115618   -1.969561
H       -1.653228   -2.064088   -2.446949

35
Ni-C-c_145, G=-1182.956221 a.u.
C        2.544774    1.314410   -0.043302
C        1.992496   -1.064619    0.279234
C        3.322970   -1.289798    0.560256
C        4.270973   -0.229888    0.555253
C        3.907846    1.059591    0.254697
C        1.794930    2.407895   -0.411358
C        0.338503    0.647494   -0.306855
H        3.636873   -2.303873    0.777596
H        5.307979   -0.456996    0.785988
H        4.622538    1.874446    0.233091
H        2.085706    3.431868   -0.583228
N        0.490397    1.980236   -0.565430
N        1.624166    0.253566    0.002339
C       -0.548354    2.904780   -1.013511
H       -1.296718    3.055719   -0.234888
H       -0.075185    3.860766   -1.244693
H       -1.029999    2.519926   -1.913090
S        0.710590   -2.220098    0.205933
Ni      -1.044396   -0.734784   -0.246857
C       -2.717154    1.097418    1.187976
C       -2.565039    0.502587   -0.215287
H       -2.772302    0.287953    1.930208
H       -1.823888    1.676385    1.459851
H       -2.481149    1.281745   -0.976904
H       -3.467230   -0.071616   -0.465281
C       -3.963509    1.988633    1.340859
H       -3.932281    2.837820    0.645720
H       -4.879221    1.424662    1.124934
H       -4.048894    2.390892    2.358358
C       -2.401178   -2.408593    0.084228
C       -2.201373   -2.227063   -1.258669
H       -3.252626   -1.970416    0.595193
H       -1.834713   -3.146319    0.642873
H       -2.888963   -1.646158   -1.864703
H       -1.453516   -2.804970   -1.793437

39
Ni-C-c_146, G=-1222.610594 a.u.
C       -2.285473    1.697558    0.074170
C       -1.999878   -0.653441   -0.491589
C       -3.291087   -0.698136   -0.922835
C       -4.124698    0.467080   -0.867765
C       -3.636649    1.640127   -0.366139
C       -1.470817    2.651018    0.633867
C       -0.187735    0.774812    0.408803
H       -3.688731   -1.634053   -1.299330
H       -5.148678    0.400335   -1.218328
H       -4.250083    2.531628   -0.295161
H       -1.678104    3.673751    0.906445
N       -0.236783    2.073496    0.830029
N       -1.474103    0.549756   -0.030893
C        0.849629    2.824863    1.469213
H        1.594912    3.126209    0.731456
H        0.420632    3.715439    1.929778
H        1.312902    2.214584    2.243795
S       -0.886669   -2.034554   -0.429592
C       -1.502389   -2.917217    1.068436
H       -2.523947   -3.257906    0.893143
H       -0.853538   -3.786676    1.201588
H       -1.452604   -2.272281    1.947171
Ni       1.111974   -0.683842    0.180302
C        2.697735    1.202037   -1.221796
C        2.664363    0.480087    0.124254
H        2.604140    0.478430   -2.043710
H        1.840498    1.880098   -1.320459
H        2.654983    1.162795    0.973609
H        3.542721   -0.163361    0.235844
C        4.003837    1.998040   -1.414580
H        4.126761    2.757387   -0.633137
H        4.878558    1.339245   -1.377196
H        4.007622    2.507702   -2.384362
C        2.368433   -2.408738   -0.383772
C        2.271046   -2.317868    0.975959
H        3.204243   -1.976504   -0.924767
H        1.728846   -3.074125   -0.956173
H        3.030190   -1.824899    1.574587
H        1.538441   -2.901465    1.528921

34
Ni-C-c_147, G=-1227.500090 a.u.
C        4.334878   -0.670379    0.410070
C        3.141092   -1.392425    0.418866
C        1.846576   -0.922957    0.191514
C        4.561049    0.690596    0.171508
C        1.400913    0.365903   -0.096377
C        3.629091    1.681171   -0.121904
C        2.240251    1.564395   -0.244860
H        5.222160   -1.262703    0.618991
H        3.226780   -2.454173    0.628007
H        5.597726    1.011859    0.219924
H        4.025630    2.682265   -0.277255
C        0.076433    2.042293   -0.567353
H       -0.856852    2.548029   -0.766905
C        1.338489    2.605742   -0.546859
H        1.588753    3.641960   -0.728115
N        0.092909    0.699472   -0.296984
Cl       0.582920   -2.154257    0.281108
Ni      -1.383400   -0.599278   -0.221781
C       -2.963395    1.447047    0.938830
C       -2.781243    0.715739   -0.384391
H       -3.243879    0.736481    1.727062
H       -2.025947    1.913541    1.263999
H       -2.448771    1.355338   -1.208778
H       -3.699405    0.209304   -0.693472
C       -4.058313    2.529772    0.831737
H       -3.800780    3.284500    0.079979
H       -5.022982    2.092891    0.551885
H       -4.183968    3.038902    1.793165
C       -2.769357   -2.090908    0.323506
C       -2.546565   -2.142962   -1.032128
H       -3.639798   -1.590741    0.736447
H       -2.225938   -2.735389    1.010957
H       -3.228480   -1.684382   -1.741714
H       -1.808440   -2.819988   -1.457203

34
Ni-C-c_148, G=-1227.531204 a.u.
C        3.136170   -1.548269    0.529075
C        1.867442   -1.088436    0.262178
C        1.587077    0.265067   -0.045946
C        2.710277    1.156147   -0.084094
C        4.015567    0.674391    0.195296
C        4.225990   -0.650225    0.498444
H        3.295404   -2.596395    0.758891
C        2.472877    2.512122   -0.413210
H        4.845411    1.373717    0.161165
H        5.223665   -1.019255    0.711274
C        1.191479    2.926456   -0.684720
C        0.145216    1.989997   -0.614138
H        3.308723    3.204963   -0.450185
H        0.965074    3.953464   -0.948216
H       -0.863235    2.320262   -0.819704
N        0.301691    0.703688   -0.302817
Cl       0.531390   -2.233500    0.293147
Ni      -1.266464   -0.611174   -0.237379
C       -2.770261    1.379390    1.055286
C       -2.681530    0.694184   -0.302485
H       -2.985005    0.636934    1.835208
H       -1.817138    1.847466    1.328952
H       -2.419364    1.358371   -1.133602
H       -3.622998    0.202341   -0.558734
C       -3.881914    2.450978    1.070204
H       -3.689177    3.235119    0.329397
H       -4.859834    2.010994    0.847678
H       -3.939740    2.923047    2.056595
C       -2.688328   -2.148368    0.108118
C       -2.431552   -2.040084   -1.239221
H       -3.563430   -1.690592    0.558361
H       -2.174412   -2.882702    0.723368
H       -3.091200   -1.490675   -1.903867
H       -1.688279   -2.670596   -1.722450

34
Ni-C-c_149, G=-867.145327 a.u.
C        4.217038   -0.929242    0.430749
C        2.985169   -1.583508    0.410761
C        1.743519   -1.009183    0.179864
C        4.521327    0.425782    0.227689
C        1.383785    0.305242   -0.081309
C        3.662151    1.486114   -0.050682
C        2.268556    1.461984   -0.193647
H        5.069911   -1.571760    0.633297
H        2.975504   -2.654311    0.592310
H        5.575370    0.679831    0.295967
H        4.129057    2.460967   -0.173796
C        0.121000    2.030566   -0.523042
H       -0.795989    2.569659   -0.718506
C        1.407125    2.544769   -0.478530
H        1.696708    3.574968   -0.633380
N        0.090656    0.684138   -0.283520
F        0.681382   -1.874412    0.209499
Ni      -1.290581   -0.677992   -0.208273
C       -3.047684    1.259405    0.876803
C       -2.769665    0.522639   -0.424901
H       -3.305730    0.546309    1.669875
H       -2.155631    1.796644    1.220083
H       -2.444305    1.173379   -1.244086
H       -3.628574   -0.066199   -0.758484
C       -4.210657    2.260847    0.708455
H       -3.979959    3.015951   -0.051392
H       -5.132778    1.751918    0.407934
H       -4.403074    2.779190    1.653720
C       -2.463452   -2.266815    0.460480
C       -2.252212   -2.389904   -0.892513
H       -3.391718   -1.867332    0.857609
H       -1.811821   -2.764267    1.176851
H       -3.000955   -2.091650   -1.620437
H       -1.422778   -2.980961   -1.277839

34
Ni-C-c_150, G=-867.175699 a.u.
C        2.964632   -1.762047    0.444902
C        1.747085   -1.187501    0.210561
C        1.557685    0.187624   -0.023955
C        2.722103    1.014478   -0.017447
C        3.992076    0.427032    0.226756
C        4.109216   -0.926850    0.452942
H        3.039944   -2.830236    0.617789
C        2.533586    2.397026   -0.263429
H        4.870881    1.064364    0.230583
H        5.081867   -1.369882    0.638301
C        1.264912    2.878584   -0.495933
C        0.174031    1.987798   -0.479805
H        3.393041    3.061336   -0.268031
H        1.084441    3.929641   -0.691540
H       -0.826379    2.361363   -0.660199
N        0.291979    0.682892   -0.249954
F        0.609576   -1.964241    0.189073
Ni      -1.152512   -0.698620   -0.210754
C       -2.925627    1.198006    0.904610
C       -2.642902    0.487033   -0.412624
H       -3.189171    0.466216    1.678661
H       -2.035278    1.724803    1.269528
H       -2.332684    1.154197   -1.225784
H       -3.506517   -0.089940   -0.753944
C       -4.084600    2.207016    0.756984
H       -3.847952    2.981467    0.018614
H       -5.005753    1.708330    0.437228
H       -4.281743    2.700425    1.714469
C       -2.366071   -2.305158    0.372368
C       -2.131782   -2.379169   -0.979871
H       -3.297230   -1.910260    0.766925
H       -1.730112   -2.833009    1.080246
H       -2.863877   -2.042659   -1.707896
H       -1.299238   -2.960119   -1.372178

36
Ni-C-c_151, G=-823.217238 a.u.
C       -2.303138   -2.237981   -0.201761
C       -1.264337   -1.203541   -0.183309
C       -3.596396   -1.895863    0.050401
C       -1.741222    0.136434    0.101840
C       -3.115742    0.477885    0.362987
C       -4.034026   -0.530503    0.335980
C       -3.089667    1.917985    0.570994
H       -3.930263    2.559925    0.794790
C       -1.786423    2.292022    0.420177
H       -4.356947   -2.670583    0.041404
H       -5.091029   -0.354899    0.517251
H       -1.358628    3.282629    0.495624
N       -0.952739    1.182723    0.126119
H       -2.052163   -3.271018   -0.405686
C        0.633017   -2.572871   -0.747170
H        1.000015   -2.507837   -1.777869
H        1.495943   -2.749194   -0.100521
H       -0.048508   -3.420881   -0.667668
N        0.021253   -1.300811   -0.391060
Ni       0.977327    0.522367   -0.248315
C        3.110559   -0.719996    1.037824
C        2.736380   -0.250451   -0.368495
H        3.168049    0.137653    1.721148
H        2.339420   -1.384406    1.452473
H        2.680347   -1.071182   -1.090420
H        3.460138    0.477766   -0.746079
C        4.465521   -1.458063    1.055616
H        4.440589   -2.350100    0.419345
H        5.270277   -0.810267    0.691761
H        4.718562   -1.773991    2.073400
C        1.827077    2.446124    0.097968
C        1.574618    2.303984   -1.242682
H        2.824579    2.301756    0.500773
H        1.104101    2.906354    0.765498
H        2.360365    2.037601   -1.942706
H        0.633072    2.630030   -1.677324

38
Ni-C-c_152, G=-862.150749 a.u.
C       -4.130212    0.651304    0.393337
C       -2.939446    1.342184    0.350704
C       -1.601369    0.864477    0.119440
C       -4.439797   -0.725114    0.226422
C       -1.329457   -0.530574   -0.098311
C       -3.569734   -1.760269   -0.027155
C       -2.167292   -1.685037   -0.174419
H       -4.999619    1.278062    0.589782
H       -5.493469   -0.980037    0.310904
H       -4.003018   -2.754768   -0.125363
C       -0.009001   -2.242222   -0.502808
H        0.923927   -2.756050   -0.687266
C       -1.279512   -2.772722   -0.437665
H       -1.559088   -3.810909   -0.562283
N       -0.034106   -0.884547   -0.295215
N       -0.523702    1.646570    0.088095
C       -0.700417    3.074850    0.291012
H       -1.368361    3.527478   -0.457657
H       -1.108582    3.312331    1.285548
H        0.261476    3.585829    0.209782
H       -3.029942    2.409919    0.517641
Ni       1.203114    0.581075   -0.225702
C        3.044122   -1.349863    0.891168
C        2.722040   -0.628251   -0.419428
H        3.277914   -0.616446    1.676970
H        2.163625   -1.898403    1.247270
H        2.454644   -1.336477   -1.212789
H        3.604163   -0.073600   -0.766457
C        4.227620   -2.325907    0.763086
H        4.017820   -3.103759    0.018279
H        5.138946   -1.803996    0.445344
H        4.440990   -2.823954    1.717269
C        2.504758    2.099925    0.384907
C        2.278926    2.200676   -0.968681
H        3.398566    1.620707    0.770082
H        1.931080    2.679041    1.102015
H        2.985390    1.801924   -1.689450
H        1.513642    2.858092   -1.369774

38
Ni-C-c_153, G=-862.165875 a.u.
C        2.973292   -1.473762    0.390492
C        1.664094   -1.004319    0.155964
C        1.520155    0.416276   -0.041363
C        2.644538    1.297149   -0.012952
C        3.936933    0.767868    0.228588
C        4.070256   -0.594148    0.424316
H        3.147638   -2.531257    0.549591
C        2.387686    2.669838   -0.238971
H        4.794494    1.433306    0.252394
H        5.058058   -1.010422    0.609954
C        1.100013    3.101404   -0.475965
C        0.052281    2.164633   -0.481131
H        3.216681    3.373579   -0.226653
H        0.876615    4.147845   -0.657296
H       -0.964697    2.486425   -0.661654
N        0.247999    0.865160   -0.266618
N        0.527200   -1.731968    0.090434
C        0.692634   -3.160957    0.257976
H        1.095727   -3.424805    1.250760
H       -0.263460   -3.680261    0.152785
H        1.377860   -3.594648   -0.490311
Ni      -1.088221   -0.627211   -0.222199
C       -2.935514    1.300745    0.917608
C       -2.617494    0.586227   -0.399716
H       -3.173103    0.557738    1.692992
H       -2.053580    1.839462    1.288259
H       -2.375080    1.297898   -1.200777
H       -3.509115    0.042339   -0.738822
C       -4.111623    2.287648    0.805852
H       -3.896793    3.076426    0.073743
H       -5.025341    1.776626    0.478050
H       -4.323376    2.771343    1.767778
C       -2.434032   -2.139683    0.311697
C       -2.182982   -2.202149   -1.041045
H       -3.326240   -1.655693    0.694037
H       -1.885765   -2.752941    1.018800
H       -2.865781   -1.762669   -1.760989
H       -1.422356   -2.861355   -1.445885

42
Ni-C-c_154, G=-901.807962 a.u.
C        4.206565   -0.503044    0.169402
C        2.994427   -1.189883    0.268070
C        1.684304   -0.707445    0.158304
C        4.467119    0.857912   -0.034772
C        1.319927    0.619389   -0.074286
C        3.554476    1.895781   -0.194768
C        2.158544    1.815865   -0.212145
H        5.089404   -1.127326    0.285345
H        3.096022   -2.252010    0.464166
H        5.516805    1.137126   -0.061907
H        3.971987    2.891451   -0.329296
N        0.009854    0.973522   -0.189668
C       -0.019869    2.325766   -0.377677
H       -0.961397    2.843094   -0.496955
N        0.550158   -1.616646    0.344749
C        0.744941   -2.924444   -0.328112
H        1.001523   -2.762966   -1.377382
H        1.526074   -3.531890    0.144447
H       -0.185531   -3.491948   -0.269689
C        0.337402   -1.822160    1.810591
H        0.166958   -0.857996    2.293971
H       -0.539634   -2.455131    1.959785
H        1.205797   -2.308740    2.273507
C        1.249991    2.879772   -0.395191
H        1.498303    3.923068   -0.534013
Ni      -1.280867   -0.467702   -0.283553
C       -3.111151    1.335185    0.909056
C       -2.769558    0.762248   -0.464365
H       -3.372709    0.522966    1.601546
H       -2.243734    1.843757    1.347827
H       -2.444299    1.521694   -1.182862
H       -3.632593    0.245010   -0.894173
C       -4.293488    2.322652    0.838887
H       -4.062683    3.172484    0.186202
H       -5.193538    1.835822    0.447315
H       -4.527959    2.715140    1.834378
C       -2.617724   -2.092712   -0.167733
C       -2.237132   -1.893572   -1.473860
H       -3.554464   -1.701819    0.216527
H       -2.140963   -2.851567    0.446561
H       -2.852620   -1.333232   -2.169911
H       -1.429177   -2.467321   -1.919887

42
Ni-C-c_155, G=-901.842134 a.u.
C        3.049494   -1.295463    0.215306
C        1.747528   -0.836332    0.165919
C        1.500125    0.546330   -0.031604
C        2.603253    1.449458   -0.131382
C        3.926473    0.940883   -0.082315
C        4.141789   -0.407794    0.075696
H        3.256205   -2.348442    0.370801
C        2.319356    2.828933   -0.277748
H        4.759455    1.631631   -0.172750
H        5.151975   -0.802624    0.110497
C        1.010445    3.248627   -0.318419
C       -0.017529    2.289588   -0.247446
H        3.138944    3.538136   -0.352432
H        0.749864    4.296284   -0.419430
H       -1.048041    2.613051   -0.305134
N        0.196398    0.982860   -0.122691
N        0.583416   -1.692287    0.369743
C        0.770519   -3.030400   -0.244198
H        1.545537   -3.611407    0.269016
H       -0.159383   -3.596959   -0.174397
H        1.048778   -2.916075   -1.293749
C        0.345068   -1.846706    1.839189
H       -0.549251   -2.452675    2.001802
H        1.199384   -2.336896    2.322958
H        0.197927   -0.864031    2.292619
Ni      -1.138436   -0.509884   -0.273949
C       -3.065631    1.199586    0.888419
C       -2.654049    0.684472   -0.490353
H       -3.364342    0.356711    1.526847
H       -2.223891    1.683543    1.400795
H       -2.327707    1.472674   -1.177138
H       -3.492362    0.170174   -0.968962
C       -4.240639    2.195132    0.805000
H       -3.973626    3.076317    0.210094
H       -5.117859    1.732349    0.339786
H       -4.528974    2.536908    1.804944
C       -2.490579   -2.137667   -0.279093
C       -2.034947   -1.907628   -1.555670
H       -3.448347   -1.755738    0.058454
H       -2.049288   -2.907686    0.346357
H       -2.609986   -1.328674   -2.270796
H       -1.201556   -2.469944   -1.966791

32
Ni-C-c_156, G=-803.804380 a.u.
C       -2.051692   -2.376625   -0.372826
C       -1.108591   -1.257608   -0.261389
C       -3.376498   -2.134786   -0.182256
C       -1.693603    0.028434    0.051055
C       -3.091463    0.266370    0.245920
C       -3.928866   -0.804692    0.133499
C       -3.161937    1.698879    0.530052
H       -4.049489    2.280674    0.738667
C       -1.873534    2.154803    0.480963
H       -4.084511   -2.954038   -0.263056
H       -5.003587   -0.718554    0.270061
H       -1.509453    3.160908    0.637904
N       -0.962326    1.112253    0.185644
H       -1.668862   -3.364340   -0.605629
O        0.130844   -1.324603   -0.414724
Ni       1.044972    0.494427   -0.188936
C        3.003452   -1.182210    0.802956
C        2.712530   -0.399535   -0.470799
H        3.185014   -0.497391    1.642041
H        2.145091   -1.808508    1.076579
H        2.482320   -1.043398   -1.328319
H        3.517495    0.292659   -0.731455
C        4.239684   -2.092292    0.625946
H        4.080409   -2.819399   -0.177322
H        5.131067   -1.504791    0.381510
H        4.438850   -2.643609    1.551083
C        1.973792    2.294573    0.341956
C        1.726641    2.303644   -1.011295
H        2.958514    2.056864    0.733264
H        1.270239    2.731118    1.046518
H        2.503973    2.069411   -1.732047
H        0.813769    2.735747   -1.413987

34
Ni-C-c_157, G=-842.769874 a.u.
C        4.069724   -1.023822    0.423012
C        2.834032   -1.632263    0.378774
C        1.549814   -1.042866    0.146671
C        4.460501    0.332801    0.257318
C        1.367653    0.353735   -0.079843
C        3.670594    1.433309    0.000108
C        2.267682    1.463436   -0.156694
H        4.899253   -1.702076    0.618293
H        2.797947   -2.707311    0.537162
H        5.528457    0.517908    0.345654
H        4.181299    2.390610   -0.093609
C        0.136704    2.120852   -0.494637
H       -0.768985    2.681453   -0.685388
C        1.438213    2.589647   -0.425895
H        1.765959    3.613246   -0.553647
O        0.492855   -1.773906    0.134092
N        0.087360    0.771134   -0.283922
Ni      -1.163529   -0.683272   -0.201691
C       -3.062551    1.213082    0.836069
C       -2.701611    0.465133   -0.448572
H       -3.288991    0.496250    1.638589
H       -2.201783    1.795404    1.188217
H       -2.432854    1.158993   -1.255449
H       -3.554735   -0.132975   -0.795435
C       -4.268821    2.153508    0.661607
H       -4.068517    2.913338   -0.103997
H       -5.161383    1.597931    0.348352
H       -4.508030    2.674151    1.597303
C       -2.327168   -2.274237    0.498407
C       -2.119054   -2.423802   -0.851129
H       -3.256834   -1.869685    0.886659
H       -1.652630   -2.733897    1.215141
H       -2.874208   -2.141215   -1.578238
H       -1.273791   -2.998289   -1.218714

34
Ni-C-c_158, G=-842.787136 a.u.
C        2.843433   -1.806144    0.418961
C        1.588602   -1.231200    0.182839
C        1.551863    0.189758   -0.021174
C        2.732796    0.990315    0.005637
C        3.976721    0.358173    0.249443
C        4.006607   -1.011691    0.449541
H        2.901770   -2.878715    0.577157
C        2.563221    2.377972   -0.221790
H        4.885632    0.951887    0.273806
H        4.961045   -1.498616    0.636044
C        1.304066    2.889951   -0.455771
C        0.192616    2.023836   -0.461582
H        3.433412    3.030174   -0.212382
H        1.149986    3.948900   -0.636162
H       -0.804409    2.407212   -0.642982
N        0.305886    0.717704   -0.248331
O        0.459354   -1.885059    0.133200
Ni      -1.058735   -0.720149   -0.201890
C       -2.938663    1.196212    0.860757
C       -2.580770    0.466286   -0.437163
H       -3.189728    0.464014    1.641722
H       -2.069978    1.749080    1.243176
H       -2.313214    1.171270   -1.237309
H       -3.450414   -0.100464   -0.795450
C       -4.119237    2.171362    0.702811
H       -3.892929    2.948236   -0.038349
H       -5.020610    1.646619    0.363199
H       -4.357170    2.670239    1.650682
C       -2.301304   -2.297919    0.416474
C       -2.069834   -2.409031   -0.932495
H       -3.223197   -1.871102    0.799310
H       -1.652560   -2.800387    1.127242
H       -2.796864   -2.069789   -1.664102
H       -1.232948   -2.995124   -1.298902

38
Ni-C-c_159, G=-882.402994 a.u.
C        4.211463   -0.559846    0.383176
C        3.020441   -1.285632    0.348297
C        1.717728   -0.821146    0.128641
C        4.460571    0.808052    0.209176
C        1.329715    0.508459   -0.100431
C        3.543877    1.819364   -0.049139
C        2.155531    1.706347   -0.189222
H        5.093987   -1.165028    0.576136
H        5.501194    1.110228    0.284814
H        3.946890    2.824277   -0.155512
O        0.647829   -1.681115    0.118759
N        0.024063    0.839752   -0.294486
C       -0.012116    2.192769   -0.507178
H       -0.951894    2.693934   -0.690442
C        1.246377    2.758854   -0.452718
H        1.494394    3.802832   -0.585878
C        0.863117   -3.094697    0.319659
H        1.282638   -3.279294    1.312065
H       -0.117830   -3.558950    0.246728
H        1.515464   -3.495627   -0.460430
H        3.136220   -2.349253    0.515501
Ni      -1.298951   -0.565654   -0.233883
C       -3.067718    1.347520    0.914561
C       -2.790768    0.642444   -0.407577
H       -3.314067    0.612578    1.691971
H       -2.176804    1.880515    1.266764
H       -2.487607    1.320373   -1.212180
H       -3.659348    0.071556   -0.748264
C       -4.237653    2.344522    0.783593
H       -4.017539    3.121830    0.042952
H       -5.158728    1.838380    0.474284
H       -4.428772    2.836663    1.743199
C       -2.551428   -2.124746    0.370552
C       -2.327721   -2.209692   -0.983842
H       -3.463258   -1.689007    0.766028
H       -1.955340   -2.685494    1.087111
H       -3.051387   -1.842835   -1.705124
H       -1.537133   -2.834145   -1.394967

38
Ni-C-c_160, G=-882.385128 a.u.
C       -4.184357    0.144111    0.367475
C       -2.930534    0.818440    0.276281
C       -1.669507    0.279381    0.043878
C       -4.386300   -1.197973    0.224748
C       -1.132972   -1.035371   -0.184705
C       -3.410079   -2.208531   -0.043503
C       -2.051231   -2.156441   -0.218884
H       -5.048971    0.771649    0.565974
H       -5.408064   -1.553958    0.320986
H       -3.827097   -3.210175   -0.121619
O       -0.746701    1.295122    0.033043
N        0.177586   -1.151058   -0.362597
H       -1.589810   -3.116348   -0.409927
C        0.695633   -2.494534   -0.638896
H        1.770915   -2.456255   -0.781741
H        0.495729   -3.183676    0.190948
H        0.255163   -2.910177   -1.553648
C       -1.415918    2.481523    0.258062
C       -2.735141    2.243062    0.411755
H       -3.504957    2.978551    0.599145
H       -0.808425    3.372663    0.271101
Ni       1.259782    0.517234   -0.258685
C        3.328659   -0.984058    0.963840
C        2.989622   -0.312555   -0.361603
H        3.387395   -0.230653    1.760114
H        2.542652   -1.687014    1.263379
H        2.899282   -1.004703   -1.205353
H        3.736204    0.442561   -0.623467
C        4.674687   -1.734182    0.886630
H        4.644615   -2.528137    0.131842
H        5.493571   -1.054598    0.626363
H        4.911395   -2.193982    1.852096
C        2.135320    2.324000    0.353208
C        1.953357    2.337463   -1.010778
H        3.100501    2.096360    0.793735
H        1.406234    2.761440    1.031186
H        2.765501    2.116303   -1.696222
H        1.067355    2.778031   -1.462910

38
Ni-C-c_161, G=-882.433848 a.u.
C        3.039538   -1.409133    0.409719
C        1.760937   -0.955648    0.164128
C        1.508328    0.425401   -0.050738
C        2.609323    1.334078   -0.023687
C        3.917688    0.846766    0.231372
C        4.120444   -0.494983    0.444963
H        3.239758   -2.459863    0.577051
C        2.335829    2.702283   -0.263022
H        4.746471    1.547356    0.251948
H        5.117723   -0.874953    0.640982
C        1.043518    3.103435   -0.511410
C        0.016659    2.142477   -0.509853
H        3.152269    3.418775   -0.250708
H        0.796214    4.141165   -0.705310
H       -1.002276    2.453918   -0.696990
N        0.217842    0.846112   -0.283891
C        0.850819   -3.181376    0.251182
H        1.242603   -3.397578    1.249029
H       -0.118756   -3.657693    0.126881
H        1.538428   -3.543501   -0.518115
O        0.641262   -1.763087    0.097680
Ni      -1.157729   -0.603793   -0.236226
C       -2.932078    1.274448    0.954954
C       -2.675400    0.577376   -0.377512
H       -3.160483    0.530040    1.728926
H       -2.039424    1.809064    1.301498
H       -2.412825    1.258960   -1.194582
H       -3.553534    0.008697   -0.695512
C       -4.108954    2.266778    0.856486
H       -3.905867    3.054443    0.121789
H       -5.031924    1.759077    0.555848
H       -4.287102    2.745827    1.825099
C       -2.441441   -2.175618    0.307428
C       -2.212223   -2.215543   -1.047790
H       -3.350496   -1.743536    0.712553
H       -1.853957   -2.763569    1.007825
H       -2.928561   -1.813225   -1.757220
H       -1.424756   -2.829742   -1.478188

36
Ni-C-c_162, G=-1109.825566 a.u.
C       -3.101237    1.414131   -0.111549
C       -1.754138    0.909545   -0.129164
C       -4.161296    0.541545   -0.172213
C       -1.604505   -0.516307   -0.167782
C       -2.717348   -1.421945   -0.244981
C       -3.984867   -0.884627   -0.248008
C       -2.118475   -2.738021   -0.288730
H       -2.631377   -3.687588   -0.352995
C       -0.765027   -2.538181   -0.228076
H       -5.173480    0.933508   -0.173438
H       -4.866757   -1.516961   -0.308248
H        0.023305   -3.279088   -0.240865
N       -0.441016   -1.173743   -0.145176
H       -3.280667    2.483377   -0.071662
C       -0.386955    3.496961    0.099131
H       -1.287917    3.902363   -0.371094
H       -0.436132    3.683268    1.178724
H        0.486611    4.017410   -0.302583
P       -0.226328    1.692454   -0.224141
Ni       1.192545   -0.051381    0.153201
C        3.058307   -0.010015   -1.300799
C        2.855654    0.899477   -0.109589
H        2.225601   -0.785294   -1.343173
H        2.920066    0.541845   -2.236037
H        2.744938    1.959153   -0.332617
H        3.543706    0.742402    0.722441
C        4.374549   -0.804830   -1.302689
H        5.226453   -0.121743   -1.372232
H        4.487718   -1.394696   -0.386763
H        4.415055   -1.490127   -2.154666
C        1.939513   -1.289645    1.770419
C        1.366910   -0.167513    2.313665
H        3.012455   -1.356032    1.614491
H        1.375718   -2.212418    1.679027
H        1.965883    0.686244    2.614732
H        0.333079   -0.181021    2.647867

42
Ni-C-c_163, G=-1188.438016 a.u.
C        4.302069   -0.023207    0.350004
C        3.167539   -0.836746    0.334813
C        1.823198   -0.499658    0.122017
C        4.415843    1.358707    0.150409
C        1.308088    0.774284   -0.125940
C        3.407469    2.279343   -0.116094
C        2.032691    2.052142   -0.243274
H        5.237890   -0.542672    0.543231
H        3.369180   -1.889842    0.516289
H        5.423115    1.762305    0.209373
H        3.722536    3.313232   -0.242125
N       -0.033741    1.004037   -0.316260
C       -0.165124    2.343338   -0.547855
H       -1.136534    2.776476   -0.731854
C        1.106190   -3.065867   -1.067767
H        1.133373   -2.634208   -2.072693
H        2.100885   -3.446350   -0.815061
H        0.408063   -3.909948   -1.073924
C        0.724867   -2.637443    1.776898
H        0.496959   -1.935503    2.584421
H        0.024305   -3.476658    1.843993
H        1.739228   -3.025094    1.914622
C        1.045778    3.016530   -0.514674
H        1.199509    4.075848   -0.668890
P        0.508569   -1.800544    0.141716
Ni      -1.413188   -0.421106   -0.264441
C       -3.084854    1.552958    0.957199
C       -2.877755    0.866213   -0.391707
H       -3.319776    0.803325    1.725895
H       -2.165662    2.049477    1.292460
H       -2.610714    1.559009   -1.197191
H       -3.793115    0.351452   -0.700173
C       -4.227107    2.587325    0.912607
H       -4.015444    3.381168    0.186666
H       -5.174806    2.118271    0.625343
H       -4.365662    3.055133    1.893641
C       -2.840454   -1.944596    0.185897
C       -2.619402   -1.914497   -1.168643
H       -3.690086   -1.437287    0.631105
H       -2.327281   -2.656532    0.825882
H       -3.284004   -1.384559   -1.842800
H       -1.909235   -2.589147   -1.639114

42
Ni-C-c_164, G=-1188.471842 a.u.
C        3.130104   -0.992717    0.587196
C        1.827052   -0.665384    0.250105
C        1.498974    0.677941   -0.089249
C        2.545175    1.655958   -0.108608
C        3.864654    1.277556    0.251330
C        4.154513   -0.021546    0.600242
H        3.381187   -2.018661    0.843278
C        2.230663    2.979033   -0.502379
H        4.643525    2.034730    0.239524
H        5.165282   -0.306660    0.873720
C        0.939785    3.282812   -0.858215
C       -0.040370    2.274602   -0.788347
H        3.014395    3.731196   -0.525084
H        0.652368    4.277218   -1.181187
H       -1.059849    2.520191   -1.049422
N        0.192102    1.020501   -0.408094
C        0.461488   -2.742542    1.783233
H        0.221869   -2.034428    2.581733
H       -0.301640   -3.527727    1.778255
H        1.430815   -3.204594    1.996370
P        0.462980   -1.870048    0.154361
C        1.044323   -3.166268   -1.028057
H        1.982289   -3.623580   -0.697048
H        0.286349   -3.952616   -1.110737
H        1.195417   -2.724178   -2.017186
Ni      -1.319179   -0.389587   -0.315317
C       -2.679671    1.496325    1.217393
C       -2.767414    0.918696   -0.193382
H       -2.662927    0.680868    1.956749
H       -1.747029    2.055914    1.357269
H       -2.671732    1.668905   -0.985776
H       -3.730587    0.420868   -0.339784
C       -3.873466    2.419179    1.540588
H       -3.913181    3.267879    0.848593
H       -4.823339    1.878944    1.463775
H       -3.790299    2.814767    2.558818
C       -2.748115   -1.980554   -0.294862
C       -2.542932   -1.539487   -1.582705
H       -3.591843   -1.633303    0.293711
H       -2.251301   -2.870230    0.077993
H       -3.222407   -0.844901   -2.064219
H       -1.828345   -2.036573   -2.234921

32
Ni-C-c_165, G=-1126.779469 a.u.
C       -2.607519   -2.168567   -0.302380
C       -1.470071   -1.268099   -0.212630
C       -3.866632   -1.693744   -0.068008
C       -1.760586    0.087860    0.119628
C       -3.083622    0.580788    0.357524
C       -4.128275   -0.301313    0.270398
C       -2.895298    1.991420    0.654231
H       -3.659714    2.717496    0.895852
C       -1.542671    2.213562    0.572358
H       -4.714510   -2.368214   -0.132567
H       -5.155286    0.006029    0.449100
H       -1.011912    3.142200    0.731085
N       -0.843024    1.045084    0.249932
H       -2.436061   -3.209618   -0.554195
S        0.128602   -1.693465   -0.474984
Ni       1.068747    0.402552   -0.187935
C        3.189226   -0.910358    0.943816
C        2.801762   -0.427585   -0.452172
H        3.174186   -0.078517    1.662184
H        2.476329   -1.658815    1.313933
H        2.726945   -1.243938   -1.177828
H        3.503402    0.315005   -0.841419
C        4.603614   -1.535712    0.944701
H        4.651700   -2.396223    0.269416
H        5.356725   -0.808074    0.624445
H        4.863930   -1.876125    1.952489
C        1.958763    2.368202   -0.031294
C        1.615593    2.160496   -1.339203
H        2.973970    2.207126    0.318856
H        1.290773    2.876502    0.658017
H        2.341975    1.824739   -2.072586
H        0.650464    2.477130   -1.726180

34
Ni-C-c_166, G=-1165.734167 a.u.
C        4.277138   -0.727651    0.417383
C        3.085223   -1.428678    0.407570
C        1.756585   -0.978460    0.177181
C        4.545101    0.642443    0.197643
C        1.410550    0.368004   -0.093194
C        3.644014    1.647667   -0.088409
C        2.246244    1.543824   -0.221788
H        5.156783   -1.334434    0.625964
H        3.164064   -2.494625    0.604358
H        5.591006    0.933379    0.260703
H        4.054674    2.646389   -0.228817
C        0.087235    2.058391   -0.554855
H       -0.844050    2.567823   -0.754429
C        1.355671    2.605842   -0.519780
H        1.622241    3.641106   -0.687757
N        0.104645    0.715079   -0.296911
S        0.472928   -2.132898    0.223800
Ni      -1.297980   -0.630689   -0.205951
C       -2.963270    1.459492    0.893695
C       -2.723079    0.695756   -0.409409
H       -3.236033    0.755486    1.693333
H       -2.038604    1.945702    1.229077
H       -2.423284    1.360887   -1.228524
H       -3.647643    0.195420   -0.725081
C       -4.072539    2.520782    0.773645
H       -3.819503    3.271923    0.014931
H       -5.025828    2.064695    0.479415
H       -4.229406    3.044117    1.725201
C       -2.723328   -2.071284    0.390021
C       -2.514177   -2.170368   -0.965166
H       -3.564886   -1.515652    0.791196
H       -2.195646   -2.714590    1.087683
H       -3.179995   -1.694322   -1.678000
H       -1.808043   -2.887759   -1.372286

34
Ni-C-c_167, G=-1165.755171 a.u.
C        3.098111   -1.574006    0.520425
C        1.802423   -1.139840    0.251186
C        1.602667    0.244581   -0.038534
C        2.723780    1.138013   -0.065807
C        4.022644    0.646233    0.217798
C        4.195020   -0.690386    0.507939
H        3.257586   -2.624998    0.741313
C        2.485775    2.493626   -0.389781
H        4.863581    1.333532    0.196302
H        5.187563   -1.076179    0.725193
C        1.205721    2.910926   -0.667143
C        0.156406    1.975448   -0.605581
H        3.322283    3.187666   -0.419919
H        0.982314    3.940276   -0.927301
H       -0.853451    2.299515   -0.812909
N        0.321580    0.692121   -0.298237
S        0.430914   -2.220111    0.247565
Ni      -1.196034   -0.653336   -0.214678
C       -2.781472    1.420297    1.004586
C       -2.633842    0.687242   -0.330690
H       -2.984036    0.690481    1.802083
H       -1.840097    1.910389    1.286411
H       -2.413486    1.371105   -1.162128
H       -3.583871    0.200032   -0.584205
C       -3.906958    2.471454    1.001581
H       -3.721055    3.246470    0.247347
H       -4.875012    2.011573    0.768353
H       -3.995403    2.965822    1.977172
C       -2.655160   -2.139248    0.172620
C       -2.412754   -2.068523   -1.181226
H       -3.495319   -1.620532    0.623289
H       -2.164745   -2.884661    0.789965
H       -3.049709   -1.490262   -1.842772
H       -1.708048   -2.744773   -1.654830

38
Ni-C-c_168, G=-1205.381981 a.u.
C       -4.290185   -0.276002   -0.568794
C       -3.125689   -1.043526   -0.612632
C       -1.807440   -0.674154   -0.313162
C       -4.465693    1.072002   -0.231251
C       -1.339181    0.582757    0.074120
C       -3.500535    1.999275    0.148513
C       -2.120956    1.812179    0.286086
H       -5.196542   -0.807103   -0.849526
H       -3.261876   -2.071914   -0.936150
H       -5.486918    1.440404   -0.276382
H       -3.858648    3.002837    0.368594
C        0.052644    2.154757    0.699564
H        1.001310    2.599104    0.961656
C       -1.181184    2.781944    0.686607
H       -1.385028    3.813096    0.940810
N       -0.020877    0.838774    0.334455
S       -0.538024   -1.937326   -0.499983
C       -1.004390   -3.119388    0.830807
H       -0.294636   -3.948011    0.770189
H       -0.946840   -2.642766    1.810933
H       -2.008423   -3.506161    0.647904
Ni       1.382666   -0.525198    0.143150
C        3.018617    1.598038   -0.854610
C        2.819538    0.753107    0.400243
H        3.271116    0.952107   -1.706239
H        2.092970    2.116537   -1.131856
H        2.525106    1.334917    1.280481
H        3.736381    0.212679    0.653306
C        4.143916    2.636019   -0.669354
H        3.914399    3.330541    0.147149
H        5.097570    2.149875   -0.435632
H        4.279743    3.223251   -1.584037
C        2.786886   -1.956679   -0.566288
C        2.597947   -2.127700    0.782976
H        3.631119   -1.394592   -0.952076
H        2.242269   -2.551790   -1.294715
H        3.284854   -1.713009    1.513686
H        1.896195   -2.864435    1.165303

38
Ni-C-c_169, G=-1205.414472 a.u.
C       -3.086238   -1.118928   -0.900453
C       -1.831612   -0.838055   -0.392852
C       -1.490552    0.478627    0.019878
C       -2.509026    1.483061   -0.023948
C       -3.788525    1.163233   -0.550678
C       -4.069123   -0.108046   -0.995330
H       -3.319538   -2.129851   -1.220737
C       -2.203746    2.768742    0.484276
H       -4.543452    1.943115   -0.590894
H       -5.045844   -0.347185   -1.402921
C       -0.953498    3.007079    1.003150
C        0.009369    1.981983    0.957548
H       -2.964068    3.544633    0.468390
H       -0.682426    3.968503    1.424774
H        1.006306    2.181695    1.326041
N       -0.213336    0.764651    0.465329
S       -0.622177   -2.136382   -0.195176
C       -1.039668   -2.749575    1.491842
H       -2.050095   -3.162263    1.480993
H       -0.329799   -3.546604    1.726666
H       -0.958898   -1.947231    2.227263
Ni       1.248452   -0.618065    0.124270
C        2.751887    1.635949   -0.886474
C        2.708961    0.653868    0.281140
H        2.889540    1.088809   -1.828808
H        1.802896    2.176006   -0.987581
H        2.544037    1.133765    1.254513
H        3.654711    0.109093    0.353027
C        3.897306    2.656525   -0.733947
H        3.777735    3.255737    0.176204
H        4.869994    2.155493   -0.677947
H        3.919472    3.341167   -1.588779
C        2.569003   -1.923156   -0.928803
C        2.589377   -2.248340    0.404487
H        3.335730   -1.295398   -1.370246
H        1.921612   -2.448963   -1.625467
H        3.370921   -1.891947    1.067977
H        1.969196   -3.051021    0.794474

32
Ni-C-c_170, G=-1189.032289 a.u.
C        3.447387   -0.958579    0.435920
C        2.088823   -0.808190    0.222849
C        1.524327    0.427016   -0.077551
C        2.365936    1.577459   -0.177493
C        3.748203    1.436391    0.037619
C        4.271851    0.183638    0.340766
H        4.406552    2.298399   -0.034439
H        5.339197    0.069157    0.507618
C        0.216582    2.108591   -0.583205
H       -0.704415    2.625360   -0.816221
N        0.207791    0.749902   -0.324447
C        1.479863    2.652253   -0.507212
H        1.742816    3.688720   -0.673349
H        3.867097   -1.931386    0.668375
Cl       0.959952   -2.182623    0.307167
Ni      -1.106347   -0.616355   -0.239684
C       -2.815519    1.373812    0.892200
C       -2.562181    0.634336   -0.415960
H       -3.051049    0.657553    1.691232
H       -1.909837    1.902378    1.207481
H       -2.261111    1.296636   -1.232385
H       -3.445485    0.068367   -0.732428
C       -3.977186    2.378451    0.766150
H       -3.762412    3.137033    0.004044
H       -4.910350    1.876685    0.482641
H       -4.148985    2.896618    1.716944
C       -2.385901   -2.145920    0.390058
C       -2.168110   -2.243824   -0.967196
H       -3.282799   -1.681036    0.787210
H       -1.800270   -2.726375    1.098019
H       -2.882817   -1.860255   -1.688891
H       -1.396577   -2.897255   -1.367093

32
Ni-C-c_171, G=-828.670688 a.u.
C        3.294730   -1.251469    0.450420
C        1.966814   -0.970550    0.224243
C        1.521450    0.311314   -0.056017
C        2.442059    1.393331   -0.123666
C        3.807746    1.125807    0.106002
C        4.213835   -0.174431    0.387558
H        4.542469    1.925616    0.062670
H        5.265330   -0.382085    0.564495
C        0.330935    2.083636   -0.536997
H       -0.555464    2.661757   -0.766099
N        0.232343    0.727374   -0.306637
C        1.632709    2.534552   -0.438358
H        1.966958    3.554149   -0.578840
H        3.618932   -2.263689    0.667030
F        0.980846   -1.952960    0.255234
Ni      -1.007763   -0.673520   -0.223031
C       -2.854775    1.225910    0.828097
C       -2.519436    0.481758   -0.458132
H       -3.069473    0.512244    1.634954
H       -1.990656    1.813874    1.155439
H       -2.226827    1.151087   -1.272666
H       -3.349789   -0.150578   -0.793123
C       -4.070364    2.155924    0.648994
H       -3.880456    2.909732   -0.124269
H       -4.963739    1.592777    0.353073
H       -4.298417    2.682432    1.583183
C       -2.086921   -2.279660    0.513900
C       -1.877035   -2.439424   -0.839027
H       -3.032717   -1.915205    0.903354
H       -1.405541   -2.718388    1.239451
H       -2.646445   -2.208451   -1.569730
H       -1.021273   -3.001868   -1.206805

40
Ni-C-c_172, G=-863.322340 a.u.
C        2.479776   -2.043061    0.029947
C        1.454704   -1.104946    0.081210
C        1.761202    0.227243   -0.151783
C        3.077370    0.692362   -0.425466
C        4.105881   -0.268402   -0.479361
C        3.796432   -1.608782   -0.255989
H        2.294034   -3.098378    0.209586
H        5.132414    0.021218   -0.691655
H        4.588607   -2.351905   -0.296670
C        1.581423    2.381100   -0.382813
H        1.099104    3.352302   -0.421095
C       -0.496462   -2.447769   -0.449387
H       -1.553223   -2.607085   -0.228908
H       -0.379907   -2.167771   -1.498101
H        0.042580   -3.386864   -0.271547
N        0.847215    1.242166   -0.133514
N        0.038591   -1.360939    0.405118
C       -0.075662   -1.745292    1.839361
H       -1.127235   -1.876596    2.104983
H        0.464359   -2.681245    2.033924
H        0.358327   -0.953783    2.453631
C        2.928231    2.109619   -0.571240
H        3.700786    2.834391   -0.794026
Ni      -0.949539    0.550214    0.218387
C       -3.292645   -0.469211   -1.091894
C       -2.731649   -0.237486    0.316488
H       -3.408169    0.489999   -1.615204
H       -2.587454   -1.052603   -1.699442
H       -2.671054   -1.185709    0.866733
H       -3.414528    0.408381    0.885236
C       -4.651803   -1.192913   -1.089333
H       -4.571399   -2.182340   -0.622136
H       -5.399244   -0.622306   -0.524727
H       -5.033180   -1.332566   -2.108505
C       -1.824274    2.443919   -0.045569
C       -1.504517    2.263714    1.282394
H       -2.839579    2.298874   -0.398638
H       -1.144450    2.947267   -0.724814
H       -2.256429    1.962290    2.005256
H       -0.555943    2.609291    1.680648

34
Ni-C-c_173, G=-842.769874 a.u.
C        4.069723   -1.023823    0.423013
C        2.834031   -1.632263    0.378775
C        1.549813   -1.042866    0.146671
C        4.460501    0.332801    0.257320
C        1.367653    0.353735   -0.079844
C        3.670594    1.433309    0.000108
C        2.267682    1.463436   -0.156694
H        4.899252   -1.702077    0.618296
H        2.797946   -2.707311    0.537163
H        5.528456    0.517907    0.345656
H        4.181299    2.390609   -0.093608
C        0.136705    2.120853   -0.494638
H       -0.768984    2.681453   -0.685390
C        1.438214    2.589647   -0.425897
H        1.765961    3.613245   -0.553652
O        0.492854   -1.773906    0.134090
N        0.087361    0.771134   -0.283923
Ni      -1.163529   -0.683272   -0.201692
C       -3.062550    1.213083    0.836070
C       -2.701611    0.465133   -0.448571
H       -3.288989    0.496251    1.638590
H       -2.201782    1.795405    1.188217
H       -2.432855    1.158993   -1.255448
H       -3.554736   -0.132975   -0.795433
C       -4.268820    2.153507    0.661609
H       -4.068518    2.913337   -0.103995
H       -5.161383    1.597930    0.348356
H       -4.508029    2.674151    1.597305
C       -2.327168   -2.274236    0.498407
C       -2.119054   -2.423801   -0.851130
H       -3.256833   -1.869684    0.886660
H       -1.652629   -2.733898    1.215140
H       -2.874209   -2.141213   -1.578238
H       -1.273793   -2.998289   -1.218715

36
Ni-C-c_174, G=-843.921424 a.u.
C       -3.308991    0.803738    0.373742
C       -1.947725    0.651500    0.163539
C       -1.424347   -0.615870   -0.076634
C       -2.240323   -1.774052   -0.120443
C       -3.626659   -1.619808    0.094247
C       -4.134374   -0.349894    0.336116
H       -4.293433   -2.477952    0.069467
H       -5.200681   -0.221924    0.502424
C       -0.073374   -2.282477   -0.505263
H        0.861923   -2.785725   -0.714836
N       -0.102278   -0.916919   -0.309945
O       -0.972903    1.652188    0.156114
C       -1.330351   -2.846494   -0.401278
H       -1.570147   -3.895455   -0.517899
C       -1.414433    2.991239    0.352553
H       -0.531379    3.629777    0.294445
H       -2.128415    3.281415   -0.426972
H       -1.882665    3.103447    1.337289
H       -3.752919    1.774831    0.563793
Ni       1.020241    0.588650   -0.249059
C        2.971235   -1.180850    0.871175
C        2.601310   -0.495221   -0.440145
H        3.139152   -0.431287    1.657008
H        2.139039   -1.805195    1.213441
H        2.360600   -1.209236   -1.233167
H        3.409652    0.157874   -0.790222
C        4.237774   -2.046497    0.732261
H        4.096607   -2.835161   -0.016530
H        5.100760   -1.444561    0.421930
H        4.489211   -2.528771    1.684449
C        2.089068    2.239736    0.402843
C        1.864591    2.332114   -0.955381
H        3.040478    1.895444    0.795699
H        1.429961    2.721132    1.120758
H        2.628937    2.064219   -1.678214
H        1.015319    2.882864   -1.352495

36
Ni-C-c_175, G=-843.902603 a.u.
C       -3.161886    0.306299    0.313450
C       -1.818127    0.074616    0.049524
C       -1.180856   -1.151998   -0.185413
C       -2.082603   -2.242468   -0.122880
C       -3.454094   -2.053162    0.144123
C       -4.028444   -0.804360    0.366218
H       -1.719672   -3.250993   -0.283700
H       -4.088591   -2.935873    0.176911
H       -5.088568   -0.694750    0.569687
C        0.711646   -2.475806   -0.739043
H        1.765494   -2.409275   -1.009784
H        0.632564   -3.162749    0.120515
H        0.187560   -2.951729   -1.583174
C       -2.028775    2.260451    0.287329
H       -1.632352    3.264073    0.305411
N        0.167377   -1.162660   -0.452855
O       -1.105829    1.256362    0.029958
C       -3.268735    1.744811    0.464131
H       -4.161834    2.316788    0.677141
Ni       0.994093    0.546472   -0.294585
C        3.186296   -0.815671    0.960123
C        2.791124   -0.138497   -0.347556
H        3.108826   -0.098650    1.788994
H        2.489393   -1.627803    1.192436
H        2.805056   -0.820321   -1.203172
H        3.462491    0.699383   -0.569513
C        4.622046   -1.371952    0.914956
H        4.729089   -2.124601    0.124457
H        5.351512   -0.576923    0.717076
H        4.890672   -1.844690    1.867361
C        1.653018    2.383184    0.415319
C        1.505111    2.433894   -0.958290
H        2.627151    2.250710    0.874955
H        0.861704    2.719030    1.079975
H        2.355674    2.334546   -1.625666
H        0.589897    2.804297   -1.413158

40
Ni-C-c_176, G=-1149.965050 a.u.
C        2.767990   -1.926074   -0.112958
C        1.662141   -1.079975   -0.008225
C        1.863068    0.299877   -0.145540
C        3.149365    0.874293   -0.373160
C        4.244896   -0.001142   -0.476224
C        4.045800   -1.377322   -0.348562
H        2.658234   -3.003611   -0.013951
H        5.246995    0.383031   -0.654150
H        4.897800   -2.047489   -0.429871
C        1.552299    2.454162   -0.243900
H        1.012408    3.394667   -0.226900
C       -0.621463   -2.767988   -0.814393
H       -1.669545   -3.021915   -0.628757
H       -0.516694   -2.437385   -1.851284
H       -0.007395   -3.662473   -0.664834
N        0.883752    1.260016   -0.071643
C       -0.189136   -2.210058    1.986025
H       -1.234148   -2.421709    2.233890
H        0.383627   -3.143149    2.013585
H        0.216524   -1.522854    2.733646
C        2.913621    2.284042   -0.431976
H        3.640861    3.068804   -0.596362
P       -0.080321   -1.417517    0.320351
Ni      -0.977857    0.649484    0.216553
C       -3.371530   -0.339299   -1.075570
C       -2.781079   -0.128145    0.325167
H       -3.357740    0.602259   -1.642392
H       -2.747032   -1.035606   -1.651258
H       -2.816238   -1.073976    0.884034
H       -3.405836    0.576870    0.892268
C       -4.814162   -0.874972   -1.050535
H       -4.866953   -1.841115   -0.533017
H       -5.481747   -0.182959   -0.522494
H       -5.209118   -1.015064   -2.064668
C       -1.831149    2.636426   -0.103042
C       -1.516204    2.502079    1.218224
H       -2.841967    2.466815   -0.458678
H       -1.132645    3.067127   -0.813444
H       -2.265726    2.216374    1.950091
H       -0.551845    2.815005    1.605312

34
Ni-C-c_177, G=-1165.734167 a.u.
C        4.277140   -0.727653    0.417382
C        3.085224   -1.428679    0.407575
C        1.756587   -0.978459    0.177189
C        4.545102    0.642439    0.197635
C        1.410552    0.368005   -0.093192
C        3.644017    1.647664   -0.088417
C        2.246246    1.543825   -0.221793
H        5.156785   -1.334437    0.625962
H        3.164063   -2.494625    0.604367
H        5.591008    0.933374    0.260692
H        4.054680    2.646384   -0.228828
C        0.087236    2.058390   -0.554855
H       -0.844048    2.567824   -0.754428
C        1.355672    2.605842   -0.519780
H        1.622240    3.641106   -0.687758
N        0.104648    0.715078   -0.296907
S        0.472927   -2.132891    0.223813
Ni      -1.297982   -0.630689   -0.205949
C       -2.963275    1.459484    0.893698
C       -2.723081    0.695758   -0.409412
H       -3.236040    0.755473    1.693331
H       -2.038607    1.945689    1.229085
H       -2.423278    1.360898   -1.228517
H       -3.647645    0.195427   -0.725093
C       -4.072539    2.520779    0.773656
H       -3.819501    3.271926    0.014949
H       -5.025830    2.064698    0.479421
H       -4.229406    3.044105    1.725216
C       -2.723333   -2.071288    0.390001
C       -2.514172   -2.170360   -0.965185
H       -3.564894   -1.515659    0.791176
H       -2.195655   -2.714601    1.087659
H       -3.179983   -1.694306   -1.678020
H       -1.808033   -2.887747   -1.372305

36
Ni-C-c_178, G=-1166.908784 a.u.
C       -3.392836   -0.458485   -0.712970
C       -2.038604   -0.480625   -0.386337
C       -1.413366    0.692055    0.043762
C       -2.142717    1.911085    0.186277
C       -3.510118    1.915806   -0.136556
C       -4.117640    0.743163   -0.583985
H       -4.096215    2.826798   -0.040000
H       -5.173659    0.749902   -0.840248
C        0.010792    2.182266    0.779901
H        0.957089    2.581878    1.117894
N       -0.093704    0.856284    0.400996
C       -1.185766    2.858882    0.671394
H       -1.357151    3.899145    0.916018
H       -3.886238   -1.360795   -1.063221
S       -0.998171   -1.928902   -0.454511
C       -1.464144   -2.767012    1.116527
H       -0.849173   -3.666149    1.214903
H       -1.294589   -2.099740    1.964078
H       -2.515788   -3.056561    1.070050
Ni       1.105353   -0.600346    0.121036
C        2.951786    1.444804   -0.746009
C        2.646609    0.537278    0.442653
H        3.150454    0.839801   -1.641972
H        2.079263    2.063211   -0.982129
H        2.399790    1.100945    1.347708
H        3.504453   -0.107919    0.668069
C        4.166111    2.356066   -0.486739
H        3.990623    3.011223    0.375191
H        5.068550    1.768251   -0.277840
H        4.373006    2.992773   -1.355459
C        2.326110   -2.026364   -0.817391
C        2.174209   -2.358805    0.509876
H        3.207621   -1.500832   -1.169563
H        1.697970   -2.471286   -1.583856
H        2.928659   -2.109141    1.249166
H        1.429541   -3.084054    0.824998

40
Ni-C-c_179, G=-883.574516 a.u.
C        3.129404    0.619695   -0.429934
C        1.820340    0.218015   -0.148808
C        1.413389   -1.078370    0.104201
C        2.421673   -2.046082    0.070066
C        3.752265   -1.684933   -0.212770
C        4.126335   -0.365479   -0.463951
H        2.191921   -3.088746    0.263148
H        4.506856   -2.464659   -0.232662
H        5.159584   -0.113502   -0.678705
C       -0.125761   -1.751879    1.840712
H       -1.176750   -1.915230    2.084573
H        0.429243   -2.680336    2.016923
H        0.279308   -0.969037    2.485131
C        1.763374    2.411661   -0.443479
H        1.241746    3.354861   -0.484046
N       -0.003191   -1.329210    0.407494
C       -0.520056   -2.413390   -0.479285
H        0.017513   -3.350798   -0.302233
H       -1.577142   -2.580505   -0.273163
H       -0.390821   -2.119884   -1.522409
O        0.966293    1.296105   -0.153357
C        3.053952    2.054821   -0.616315
H        3.866415    2.728564   -0.850810
Ni      -1.028566    0.518982    0.249915
C       -3.287999   -0.415075   -1.135328
C       -2.793302   -0.237933    0.297611
H       -3.415227    0.559839   -1.620766
H       -2.559365   -0.967771   -1.741812
H       -2.700329   -1.188414    0.832137
H       -3.452985    0.414626    0.876956
C       -4.634498   -1.169678   -1.172424
H       -4.540842   -2.173866   -0.743928
H       -5.403512   -0.632706   -0.606870
H       -4.983263   -1.273501   -2.205235
C       -1.840536    2.457823    0.008557
C       -1.533885    2.242161    1.331589
H       -2.859760    2.369810   -0.352101
H       -1.140806    2.941975   -0.667581
H       -2.298098    1.972026    2.054112
H       -0.570016    2.533269    1.743453

34
Ni-C-c_180, G=-862.990304 a.u.
C        4.017654   -1.170669    0.479968
C        2.750738   -1.701939    0.454068
C        1.496358   -1.049734    0.192585
C        4.493794    0.159474    0.262652
C        1.450414    0.352712   -0.085485
C        3.784618    1.294365   -0.037280
C        2.373829    1.386563   -0.198751
H        4.803267   -1.888356    0.704815
H        2.645463   -2.764762    0.654656
H        5.570404    0.277710    0.349050
H        4.343256    2.217479   -0.165870
C        0.305701    2.196687   -0.572769
H       -0.616050    2.720258   -0.772428
C        1.604594    2.567455   -0.514841
H        1.993561    3.563137   -0.676923
O        0.404470   -1.699287    0.202139
O        0.182652    0.846710   -0.312741
Ni      -1.294546   -0.696023   -0.167529
C       -2.985203    1.229083    0.906602
C       -2.791252    0.461661   -0.399141
H       -3.319695    0.544760    1.696743
H       -2.036396    1.661127    1.257256
H       -2.459921    1.100158   -1.233468
H       -3.704875   -0.053561   -0.707797
C       -4.020070    2.364576    0.759763
H       -3.707207    3.094805    0.004411
H       -4.995113    1.968394    0.457366
H       -4.147983    2.892873    1.710503
C       -2.466183   -2.305370    0.357783
C       -2.222341   -2.339930   -1.002482
H       -3.413305   -1.948774    0.751448
H       -1.819016   -2.841348    1.047665
H       -2.965069   -2.005977   -1.720859
H       -1.376927   -2.898258   -1.396973

32
Ni-C-c_181, G=-824.510192 a.u.
C        0.577752    2.231744   -0.541065
C        1.898260    2.516222   -0.435413
C        2.592458    1.281228   -0.110613
C        1.591101    0.325493   -0.046410
C        3.908945    0.840656    0.131456
C        1.693181   -1.039788    0.226169
C        3.021519   -1.448339    0.462884
C        4.080735   -0.517425    0.412134
H        4.755031    1.519353    0.101157
H       -0.297413    2.820818   -0.764355
H        2.334129    3.496545   -0.575341
H        5.086791   -0.883716    0.602753
O        0.344059    0.878740   -0.305494
O        0.593429   -1.768900    0.235557
H        3.219727   -2.492429    0.686946
Ni      -0.990607   -0.705152   -0.165042
C       -2.800504    1.251084    0.815603
C       -2.517912    0.442950   -0.451638
H       -3.095710    0.575435    1.630895
H       -1.887268    1.756292    1.159129
H       -2.205103    1.087743   -1.287373
H       -3.410119   -0.108788   -0.771250
C       -3.907350    2.304588    0.622252
H       -3.634042    3.025755   -0.157810
H       -4.850129    1.833118    0.320098
H       -4.090410    2.862986    1.548371
C       -2.148899   -2.284202    0.439414
C       -1.893164   -2.387206   -0.916484
H       -3.098432   -1.906372    0.806690
H       -1.498704   -2.778198    1.154895
H       -2.629293   -2.087486   -1.656466
H       -1.038701   -2.957534   -1.267401

32
Ni-C-c_182, G=-1209.263118 a.u.
C       -1.108824    2.155895    0.988605
C       -2.447395    2.049052    1.103163
C       -2.826506    0.767146    0.543153
C       -1.630431    0.178414    0.117886
C       -4.025284    0.061151    0.363305
C       -1.567123   -1.075064   -0.466924
C       -2.754779   -1.775517   -0.644510
C       -3.969675   -1.198493   -0.229121
H       -4.973558    0.483198    0.678979
H       -0.391692    2.909469    1.272815
H       -3.103155    2.789583    1.539890
H       -4.885409   -1.761493   -0.377273
O       -0.561010    1.015164    0.376082
H       -2.739797   -2.759886   -1.099519
Cl      -0.001793   -1.721180   -0.950020
Ni       1.430856    0.446464   -0.146730
C        2.690955   -0.762814    1.414105
C        3.116412   -0.374120    0.020487
H        3.205197   -0.152013    2.162537
H        1.594440   -0.484397    1.559185
H        3.157113   -1.183557   -0.714410
H        3.967947    0.299838   -0.064636
C        2.775767   -2.264137    1.739252
H        2.208626   -2.859187    1.016752
H        3.819359   -2.590875    1.709950
H        2.380730   -2.467954    2.738623
C        2.106415    2.257431   -0.890397
C        1.719498    1.425840   -1.926309
H        3.151666    2.391522   -0.629644
H        1.415804    2.993244   -0.483990
H        2.453060    0.870017   -2.504116
H        0.720077    1.491540   -2.351202

32
Ni-C-c_183, G=-848.901438 a.u.
C        1.103627   -2.046638    1.103208
C        2.442476   -1.894562    1.143571
C        2.759661   -0.647377    0.474305
C        1.528385   -0.126749    0.067011
C        3.926239    0.077543    0.182592
C        1.405578    1.075035   -0.607095
C        2.549565    1.796489   -0.898734
C        3.801316    1.286260   -0.499285
H        4.901728   -0.291282    0.480885
H        0.423043   -2.797486    1.472678
H        3.138903   -2.584629    1.599646
H        4.691255    1.861029   -0.733656
O        0.493325   -0.968154    0.436718
H        2.468776    2.740053   -1.427610
F        0.158605    1.503530   -0.959238
Ni      -1.487306   -0.414660   -0.029669
C       -2.507593    1.166129    1.264028
C       -3.109566    0.525590    0.045918
H       -3.043796    0.872706    2.172548
H       -1.471877    0.693608    1.456073
H       -3.202141    1.157794   -0.841045
H       -3.976517   -0.117569    0.199104
C       -2.255505    2.678651    1.187297
H       -1.649520    2.933027    0.313007
H       -3.210305    3.207533    1.113576
H       -1.737089    3.034422    2.082306
C       -2.176360   -2.168051   -0.915120
C       -1.680773   -1.319514   -1.881661
H       -3.242944   -2.256424   -0.731278
H       -1.546698   -2.937570   -0.472664
H       -2.343618   -0.706816   -2.486477
H       -0.650970   -1.401302   -2.223171

36
Ni-C-c_184, G=-864.159631 a.u.
C       -1.851333    2.293478    0.376436
C       -3.125393    1.866159    0.508645
C       -3.121618    0.428583    0.316649
C       -1.789011    0.104924    0.074961
C       -4.064935   -0.613112    0.314681
C       -1.312081   -1.170873   -0.170424
C       -2.247562   -2.200657   -0.172911
C       -3.607250   -1.903986    0.070079
H       -5.116970   -0.421996    0.496281
H       -1.381717    3.262773    0.434418
H       -3.979238    2.495297    0.718900
H       -4.315338   -2.726291    0.062268
O       -0.986424    1.222187    0.105985
O        0.061888   -1.269077   -0.388975
H       -1.956524   -3.227348   -0.357893
C        0.545960   -2.585001   -0.749423
H        0.354132   -3.283461    0.068769
H        0.050080   -2.915493   -1.665550
H        1.615414   -2.493909   -0.915654
Ni       1.070517    0.589193   -0.235796
C        3.103539   -0.832493    0.994088
C        2.821737   -0.154250   -0.339638
H        3.178775   -0.079306    1.788373
H        2.285448   -1.506452    1.279316
H        2.725976   -0.840844   -1.190878
H        3.573785    0.598644   -0.586675
C        4.420990   -1.638564    0.943657
H        4.375690   -2.431280    0.188694
H        5.270340   -0.991011    0.702659
H        4.614015   -2.104958    1.915184
C        1.811983    2.450045    0.244013
C        1.608187    2.363567   -1.121945
H        2.803585    2.346800    0.673791
H        1.055611    2.868984    0.903390
H        2.431042    2.180472   -1.806695
H        0.678436    2.700188   -1.575694

38
Ni-C-c_185, G=-1168.972703 a.u.
C       -4.163241    0.833516    0.511321
C       -2.905849    1.387675    0.539922
C       -1.619422    0.822381    0.242572
C       -4.603379   -0.484176    0.175740
C       -1.514507   -0.541934   -0.174175
C       -3.846810   -1.551811   -0.220225
C       -2.429696   -1.577254   -0.382161
H       -4.963995    1.513876    0.792008
H       -2.881935    2.430530    0.840113
H       -5.675591   -0.646702    0.243582
H       -4.364029   -2.481611   -0.441856
C       -0.369274   -2.329292   -0.858460
H        0.552481   -2.823218   -1.121759
C       -1.662054   -2.715833   -0.821661
H       -2.051701   -3.691585   -1.076004
O       -0.251850   -1.011908   -0.468549
P       -0.122304    1.716673    0.384638
C       -0.527291    3.467529    0.828634
H        0.419079    4.013562    0.883601
H       -1.156920    3.951953    0.075395
H       -1.009620    3.539110    1.808663
Ni       1.644486    0.393177   -0.357249
C        2.678283   -1.044357    1.606126
C        2.900510   -0.974303    0.104989
H        3.063735   -0.137942    2.088907
H        1.605070   -1.100630    1.841328
H        2.566338   -1.866954   -0.439347
H        3.930355   -0.741192   -0.174513
C        3.375476   -2.281278    2.225032
H        2.986153   -3.210910    1.796468
H        4.455198   -2.249980    2.048469
H        3.205167   -2.304864    3.306310
C        3.023681    1.643998   -1.205503
C        2.593828    0.708733   -2.139688
H        3.977614    1.531236   -0.697578
H        2.573946    2.631567   -1.160982
H        3.208517   -0.147287   -2.400693
H        1.782355    0.945684   -2.825115

40
Ni-C-c_186, G=-1170.207464 a.u.
C        2.261454    2.008824   -0.304088
C        1.476493    0.860768   -0.155856
C        1.947838   -0.399020    0.190663
C        3.331802   -0.484365    0.404280
C        4.157300    0.644266    0.266881
C        3.641574    1.892242   -0.085340
H        3.779722   -1.435004    0.679308
H        5.223800    0.539092    0.439204
H        4.296695    2.751600   -0.187416
C        0.860009   -2.416839    2.005183
H        0.160977   -3.250537    2.128557
H        1.875932   -2.781899    2.186251
H        0.620011   -1.651152    2.748371
C        0.112443    2.525919   -0.720709
H       -0.861762    2.925265   -0.948239
C        1.297118   -3.074922   -0.786951
H        2.288844   -3.420733   -0.478885
H        0.604782   -3.922240   -0.738889
H        1.351998   -2.725821   -1.822205
O        0.143371    1.159514   -0.408324
C        1.345990    3.068508   -0.670638
H        1.586622    4.103011   -0.872986
P        0.691358   -1.713315    0.305031
Ni      -1.310388   -0.440468   -0.272077
C       -2.780447    1.295352    1.140751
C       -2.778077    0.806712   -0.301920
H       -3.068737    0.477501    1.814992
H       -1.778774    1.626051    1.450724
H       -2.504738    1.570366   -1.038904
H       -3.733872    0.364581   -0.592620
C       -3.764183    2.471815    1.345585
H       -3.490394    3.329225    0.721400
H       -4.786086    2.176631    1.086911
H       -3.755293    2.794619    2.391812
C       -2.600638   -2.062002   -0.388634
C       -2.274709   -1.626901   -1.662460
H       -3.542677   -1.782004    0.074105
H       -2.086265   -2.904031    0.064072
H       -2.950020   -1.002594   -2.238478
H       -1.461035   -2.087349   -2.218291

34
Ni-C-c_187, G=-1185.951876 a.u.
C        4.192146   -0.939400    0.564044
C        2.947183   -1.528982    0.612602
C        1.652520   -1.004372    0.299535
C        4.588935    0.373644    0.188359
C        1.497844    0.338290   -0.128739
C        3.796080    1.414535   -0.226504
C        2.383912    1.400124   -0.368064
H        5.011219   -1.590132    0.860868
H        2.927378   -2.565482    0.937584
H        5.656367    0.570275    0.238976
H        4.287020    2.352091   -0.473386
C        0.293451    2.091143   -0.801660
H       -0.644490    2.563651   -1.044379
C        1.576277    2.511058   -0.800634
H        1.931273    3.495019   -1.073793
O        0.214376    0.774780   -0.397545
S        0.295443   -2.032265    0.459703
Ni      -1.478538   -0.603249   -0.169408
C       -2.765840    1.392813    1.123188
C       -2.812552    0.771899   -0.268498
H       -3.133057    0.672284    1.865469
H       -1.734362    1.640830    1.415341
H       -2.471516    1.440994   -1.070878
H       -3.811640    0.413032   -0.527139
C       -3.620386    2.677702    1.212596
H       -3.263930    3.442465    0.513315
H       -4.668004    2.466743    0.975024
H       -3.576961    3.094234    2.224358
C       -2.899953   -2.100899   -0.127794
C       -2.552780   -1.823405   -1.440657
H       -3.812084   -1.702908    0.307243
H       -2.436453   -2.923491    0.410160
H       -3.180326   -1.201338   -2.071461
H       -1.784467   -2.404187   -1.945400

32
Ni-C-c_188, G=-1147.499748 a.u.
C       -1.754498    2.223585    0.325375
C       -3.062095    1.905579    0.465760
C       -3.170960    0.471256    0.292722
C       -1.868262    0.030168    0.052694
C       -4.196839   -0.488622    0.309999
C       -1.460590   -1.277574   -0.177334
C       -2.507324   -2.212600   -0.153301
C       -3.837303   -1.817182    0.084809
H       -5.230101   -0.209660    0.491319
H       -1.211416    3.154787    0.371748
H       -3.861338    2.605342    0.669353
H       -4.609369   -2.582093    0.092357
O       -0.985309    1.095223    0.070564
H       -2.280593   -3.260809   -0.323526
S        0.242912   -1.637141   -0.475512
Ni       1.092338    0.422400   -0.271110
C        3.352691   -0.938804    0.876985
C        2.853636   -0.366849   -0.446519
H        3.329246   -0.168992    1.661319
H        2.681818   -1.738344    1.208652
H        2.786151   -1.133702   -1.224225
H        3.508174    0.435908   -0.807946
C        4.787606   -1.486517    0.760302
H        4.842969   -2.286223    0.012358
H        5.492850   -0.701007    0.461502
H        5.128717   -1.897697    1.718068
C        1.852300    2.256924    0.426017
C        1.634065    2.332616   -0.931649
H        2.840462    2.060332    0.829082
H        1.109964    2.601763    1.141455
H        2.440494    2.200352   -1.645963
H        0.707825    2.733424   -1.335943

36
Ni-C-c_189, G=-1187.152659 a.u.
C        1.709974    2.391629   -0.117365
C        3.003685    2.119657   -0.389407
C        3.138433    0.677251   -0.409642
C        1.861125    0.182261   -0.131195
C        4.169907   -0.248771   -0.628935
C        1.535769   -1.163152   -0.054923
C        2.570209   -2.073407   -0.290077
C        3.869359   -1.609652   -0.565993
H        5.179547    0.082667   -0.849141
H        1.153866    3.308499   -0.000953
H        3.779853    2.853330   -0.557858
H        4.655367   -2.337005   -0.741576
O        0.966464    1.214557    0.048987
H        2.369699   -3.139972   -0.263703
S       -0.161093   -1.616221    0.284885
C       -0.098303   -1.989493    2.090361
H       -1.124325   -2.183601    2.411424
H        0.504019   -2.888100    2.235846
H        0.322334   -1.150861    2.646833
Ni      -1.138705    0.510171    0.224063
C       -3.201342   -0.715124   -1.252963
C       -2.892233   -0.294054    0.178482
H       -3.151213    0.148824   -1.928578
H       -2.461332   -1.439995   -1.612342
H       -2.862322   -1.142664    0.872280
H       -3.609335    0.438430    0.559784
C       -4.608409   -1.343089   -1.353009
H       -4.689635   -2.234404   -0.721561
H       -5.383460   -0.634355   -1.041865
H       -4.815726   -1.639961   -2.386433
C       -1.914171    2.432601   -0.200604
C       -1.756513    2.295589    1.156662
H       -2.882491    2.300012   -0.672755
H       -1.140128    2.875068   -0.823344
H       -2.593404    2.049958    1.803714
H       -0.846736    2.618941    1.658066

38
Ni-C-c_190, G=-878.597601 a.u.
C        1.061710    2.942244    0.082150
C       -0.188123    3.400778   -0.158098
C       -0.321034    1.138331   -0.210341
H       -0.562617    4.410632   -0.222011
N       -1.014845    2.295589   -0.335210
N        0.966136    1.556481    0.045393
C       -2.437874    2.450461   -0.661359
H       -3.057064    1.958336    0.087468
H       -2.668138    3.516374   -0.668298
H       -2.644945    2.036663   -1.649541
H        1.979655    3.476066    0.263134
C        2.009459    0.615493    0.172461
C        3.320997    0.978106    0.470932
N        1.619024   -0.653331   -0.032575
C        4.277582   -0.031790    0.546167
H        3.594312    2.011966    0.642717
C        2.557050   -1.614244    0.040079
C        3.893389   -1.353578    0.322023
H        5.309053    0.215531    0.776042
H        2.222053   -2.629592   -0.139523
H        4.607851   -2.167797    0.365169
Ni      -0.477818   -0.809408   -0.294014
C       -2.952483   -0.619191    1.118169
C       -2.414498   -0.815797   -0.301568
H       -2.541912   -1.386288    1.788914
H       -2.615807    0.340279    1.533428
H       -2.776999   -0.051763   -0.991925
H       -2.743316   -1.781206   -0.701379
C       -4.490315   -0.688749    1.174588
H       -4.949038    0.087451    0.549964
H       -4.854776   -1.657677    0.815231
H       -4.851164   -0.552886    2.200161
C       -0.510235   -2.965672    0.063891
C       -0.359906   -2.735610   -1.272801
H       -1.483704   -3.173295    0.494849
H        0.338073   -3.133585    0.721210
H       -1.208010   -2.751224   -1.950035
H        0.618895   -2.700417   -1.744203

40
Ni-C-c_191, G=-954.810831 a.u.
C        1.646451    2.268052   -0.027194
C        0.593330    3.124399   -0.220488
C       -0.292110    1.022239   -0.238276
H        0.565548    4.201040   -0.278534
N       -0.553619    2.352681   -0.345404
N        1.062330    0.997649   -0.048322
C       -1.864721    2.959684   -0.604519
H       -2.585261    2.632685    0.144003
H       -1.757376    4.043304   -0.548221
H       -2.213552    2.685758   -1.602080
C        1.793786   -0.170561    0.079908
C        3.184433   -0.079125    0.269947
N        1.080835   -1.299867   -0.002719
C        3.861269   -1.306236    0.390283
C        1.761285   -2.451409    0.112259
C        3.144531   -2.495281    0.311253
H        4.936894   -1.317082    0.540666
H        1.184078   -3.367249    0.039008
H        3.642536   -3.454505    0.398293
C        3.801751    1.232049    0.317522
H        4.874845    1.291144    0.467869
C        3.063286    2.364887    0.170682
H        3.523165    3.346417    0.198386
Ni      -1.014181   -0.805181   -0.269274
C       -3.346776    0.115340    1.089938
C       -2.860735   -0.232332   -0.318804
H       -3.211639   -0.742975    1.761751
H       -2.740721    0.922419    1.522965
H       -2.954832    0.609011   -1.009295
H       -3.449720   -1.056677   -0.735617
C       -4.831722    0.525408    1.107722
H       -5.010561    1.407684    0.481194
H       -5.468431   -0.281836    0.728683
H       -5.159615    0.762750    2.125863
C       -1.655290   -2.843563    0.138482
C       -1.437214   -2.706917   -1.202325
H       -2.651643   -2.760767    0.559658
H       -0.889563   -3.219972    0.811046
H       -2.250587   -2.508750   -1.893233
H       -0.482643   -2.960389   -1.655955

36
Ni-C-c_192, G=-840.073811 a.u.
C        1.455438    2.835113    0.136972
C        2.203987    0.429515    0.224553
C        3.562126    0.406069    0.498781
C        0.237903    3.395081   -0.101480
C       -0.037146    1.144675   -0.164898
H       -0.063941    4.429372   -0.156726
N       -0.661410    2.355976   -0.284550
N        1.263553    1.471201    0.091467
C       -2.061981    2.588039   -0.620155
H       -2.717712    2.086232    0.091431
H       -2.250263    3.662860   -0.579006
H       -2.280808    2.228225   -1.628425
C        2.733987   -1.674276    0.197458
H        2.599226   -2.744363    0.095273
C        3.901901   -0.974282    0.478754
H        4.883298   -1.398873    0.648568
H        2.418683    3.280013    0.328004
H        4.218479    1.245702    0.688232
N        1.681436   -0.808056    0.038980
Ni      -0.291677   -0.809567   -0.261276
C       -2.873865   -0.522813    1.002156
C       -2.236474   -0.723979   -0.378453
H       -2.556008   -1.326476    1.682006
H       -2.504815    0.403281    1.464939
H       -2.549973    0.063527   -1.072021
H       -2.599632   -1.668276   -0.808883
C       -4.412329   -0.492215    0.968223
H       -4.779463    0.326513    0.335539
H       -4.814214   -1.426035    0.556090
H       -4.837319   -0.357428    1.971126
C       -0.409760   -2.936295    0.128459
C       -0.194599   -2.740106   -1.206756
H       -1.407710   -3.106129    0.519402
H        0.414445   -3.094365    0.816166
H       -1.014188   -2.745175   -1.918689
H        0.808683   -2.731742   -1.620264

38
Ni-C-c_193, G=-916.281590 a.u.
C        2.027781    1.960427    0.002015
C        1.804391   -0.433076    0.098715
C        3.171280   -0.635054    0.282473
C        3.991401    0.536351    0.330251
C        3.441427    1.797646    0.193351
C        1.092631    2.965425   -0.191892
C       -0.076075    0.995404   -0.224999
H        5.065928    0.449573    0.471959
H        4.068651    2.681639    0.226120
H        1.204416    4.036408   -0.249422
N       -0.151111    2.357373   -0.329357
N        1.254207    0.804898   -0.029564
C       -1.370952    3.133837   -0.512305
H       -1.785166    3.441871    0.453021
H       -1.141323    4.023893   -1.103371
H       -2.107712    2.534471   -1.043457
C        1.966749   -2.552271    0.201838
H        1.642568   -3.586368    0.200329
C        3.261063   -2.070309    0.351575
H        4.152031   -2.668736    0.491643
N        1.041280   -1.521865    0.041073
Ni      -0.923602   -0.833779   -0.242063
C       -3.233606    0.421889    0.957411
C       -2.728042   -0.131589   -0.377183
H       -3.175275   -0.357840    1.730418
H       -2.578806    1.229428    1.307982
H       -2.751752    0.631487   -1.164219
H       -3.386463   -0.944959   -0.711671
C       -4.682280    0.936840    0.887200
H       -4.779240    1.748850    0.155203
H       -5.370499    0.138713    0.582737
H       -5.020679    1.318685    1.858692
C       -1.672017   -2.771420    0.290815
C       -1.464072   -2.732340   -1.061854
H       -2.659250   -2.614601    0.714288
H       -0.904167   -3.131675    0.967720
H       -2.277910   -2.542237   -1.754864
H       -0.523206   -3.056192   -1.494877

35
Ni-C-c_194, G=-822.883878 a.u.
C        0.947732    1.649513   -0.056188
C        1.013320    3.049033   -0.075189
C       -0.298876    3.501503   -0.295905
C       -1.103195    2.362219   -0.401286
N       -0.358750    1.237710   -0.255349
H        1.900698    3.657198    0.049234
H       -0.631954    4.528479   -0.374176
H       -2.169643    2.312657   -0.573193
C        1.939556    0.631744    0.102496
C        3.313090    0.877107    0.321633
N        1.469753   -0.650105    0.024273
C        4.187475   -0.185421    0.456452
H        3.663421    1.901941    0.381582
C        2.336707   -1.667126    0.157965
C        3.696495   -1.497480    0.373514
H        5.245556   -0.003664    0.625134
H        1.918093   -2.667623    0.086540
H        4.347305   -2.359276    0.472966
Ni      -0.610668   -0.654689   -0.265314
C       -3.176036   -0.075388    0.918783
C       -2.536666   -0.447491   -0.419721
H       -2.962616   -0.851246    1.668712
H       -2.729323    0.848301    1.303885
H       -2.697758    0.327761   -1.176381
H       -2.974308   -1.378914   -0.802637
C       -4.701798    0.103239    0.817393
H       -4.958436    0.901378    0.109960
H       -5.187377   -0.816315    0.467332
H       -5.137534    0.364043    1.789900
C       -0.859814   -2.662488    0.280710
C       -0.638770   -2.576785   -1.074246
H       -1.863109   -2.763834    0.680808
H       -0.051390   -2.856176    0.979940
H       -1.459699   -2.605958   -1.783378
H        0.354430   -2.693769   -1.498347

35
Ni-C-c_195, G=-843.126773 a.u.
C        2.328512   -2.222242    0.270429
C        3.575427   -1.744149    0.513292
C        3.489034   -0.317052    0.468011
C        2.186415   -0.003441    0.198138
O        1.458008   -1.170951    0.073884
H        1.905028   -3.211392    0.199328
H        4.460132   -2.335021    0.703296
H        4.301643    0.378972    0.620017
C        1.433759    1.219756    0.011640
C        2.070864    2.467163    0.061453
N        0.094484    1.106514   -0.221334
C        1.328919    3.623083   -0.136763
H        3.137339    2.516732    0.249837
C       -0.606903    2.241482   -0.417991
C       -0.040020    3.508024   -0.385551
H        1.809202    4.595850   -0.102036
H       -1.665283    2.126638   -0.607296
H       -0.663010    4.379395   -0.552882
Ni      -0.640634   -0.775110   -0.258647
C       -3.007590    0.213440    0.945047
C       -2.490734   -0.278113   -0.402810
H       -2.941290   -0.591959    1.687947
H       -2.393135    1.036156    1.330451
H       -2.502042    0.482596   -1.192073
H       -3.069976   -1.134462   -0.758839
C       -4.474608    0.681950    0.848349
H       -4.581252    1.516052    0.145413
H       -5.128193   -0.128541    0.508189
H       -4.832803    1.016766    1.827562
C       -1.174976   -2.757655    0.196877
C       -0.939250   -2.646581   -1.152960
H       -2.183826   -2.751310    0.596887
H       -0.398888   -3.077867    0.887901
H       -1.751481   -2.543185   -1.865900
H        0.037044   -2.864330   -1.580400

37
Ni-C-c_196, G=-919.320068 a.u.
C        4.143570   -0.118983    0.314012
C        3.000683   -0.933139    0.273324
C        1.669807   -0.512651    0.076658
C        4.221878    1.265654    0.166855
C        1.107942    0.740345   -0.121754
C        3.203680    2.204406   -0.057343
C        1.827323    2.004943   -0.189307
H        5.085460   -0.636440    0.479227
H        5.223678    1.680790    0.234016
H        3.533299    3.238033   -0.140353
O        0.832170   -1.594482    0.095581
N       -0.222491    0.938346   -0.292702
C       -0.383919    2.294894   -0.473297
H       -1.369719    2.708532   -0.635100
C        1.624455   -2.716036    0.307117
C        2.923470   -2.372580    0.419615
H        3.752284   -3.046148    0.586995
H        1.095685   -3.655931    0.346825
C        0.814358    2.975925   -0.418354
H        0.957858    4.041776   -0.529234
Ni      -1.381592   -0.618235   -0.261622
C       -3.348398    1.021211    0.956046
C       -3.009068    0.394314   -0.388142
H       -3.486615    0.241320    1.715746
H       -2.527552    1.656621    1.308159
H       -2.793722    1.122862   -1.176644
H       -3.793194   -0.283858   -0.736278
C       -4.639700    1.862260    0.864464
H       -4.533129    2.678730    0.141410
H       -5.493081    1.248824    0.555750
H       -4.874720    2.302203    1.839425
C       -2.349896   -2.370202    0.321494
C       -2.145911   -2.386252   -1.038513
H       -3.312727   -2.105595    0.747755
H       -1.641132   -2.831895    1.006036
H       -2.936294   -2.133554   -1.738979
H       -1.263380   -2.852893   -1.472322

33
Ni-C-c_197, G=-804.615683 a.u.
C        2.667209   -1.712011    0.280121
C        3.826356   -1.045129    0.504929
C        3.534677    0.357778    0.440067
C        2.196653    0.481724    0.174602
O        1.649589   -0.793083    0.072809
H        2.386551   -2.751539    0.229184
H        4.789846   -1.497107    0.697734
H        4.229929    1.173252    0.575717
C        1.242268    1.530636   -0.023136
C        1.390759    2.916582   -0.047486
N       -0.085762    1.192820   -0.254108
C        0.108274    3.448893   -0.303958
H        2.313546    3.464174    0.096910
C       -0.758917    2.368776   -0.424452
H       -0.155903    4.494649   -0.395775
H       -1.821357    2.381546   -0.624078
Ni      -0.499286   -0.658629   -0.267521
C       -3.006534    0.086543    0.890135
C       -2.388535   -0.337696   -0.439180
H       -2.845542   -0.692367    1.648670
H       -2.508307    0.987850    1.262678
H       -2.477379    0.434670   -1.208844
H       -2.853987   -1.256925   -0.815238
C       -4.518608    0.352238    0.766017
H       -4.719897    1.155410    0.046985
H       -5.054351   -0.541755    0.423692
H       -4.945036    0.650942    1.731128
C       -0.784350   -2.642932    0.311548
C       -0.553550   -2.584150   -1.044496
H       -1.789951   -2.733125    0.709791
H        0.022674   -2.824516    1.016960
H       -1.366892   -2.625685   -1.762195
H        0.445473   -2.710452   -1.454717

39
Ni-C-s_001, G=-895.753349 a.u.
C       -3.807486    0.407432   -0.533662
C       -3.045781    1.533126   -0.538513
C       -1.691237   -0.255703   -0.013833
N       -2.975641   -0.658033   -0.212684
H       -4.861920    0.281116   -0.725725
H       -3.297689    2.563131   -0.731381
C       -0.493542    3.200979   -0.088641
C        0.822328    3.416334    0.172788
H       -1.304736    3.884483   -0.278353
H        1.371748    4.341591    0.249815
N       -0.622457    1.826512   -0.071997
N       -1.776849    1.085825   -0.215816
N        1.429538    2.180817    0.343588
C        0.538610    1.160964    0.195055
C       -3.455193   -2.040517   -0.149259
H       -2.912247   -2.583869    0.622829
H       -4.515578   -2.034431    0.109031
H       -3.325231   -2.537443   -1.114944
C        2.853390    2.065755    0.682106
H        2.970472    1.611116    1.666945
H        3.375842    1.472485   -0.067273
H        3.276931    3.070631    0.701203
Ni       0.296307   -0.800726    0.294378
C        2.216136   -1.145342    0.305939
C        2.761764   -1.049786   -1.122598
H        2.383539   -2.153609    0.701362
H        2.727912   -0.460841    0.985972
H        2.610222   -0.040943   -1.530887
H        2.198437   -1.718850   -1.788605
C        4.255431   -1.414901   -1.212009
H        4.866980   -0.746930   -0.592978
H        4.432210   -2.438535   -0.862734
H        4.617975   -1.344125   -2.243790
C       -0.089720   -2.636858    1.381135
C       -0.030366   -2.952702    0.054779
H       -1.029872   -2.413051    1.877361
H        0.769820   -2.760941    2.031802
H       -0.920469   -3.013169   -0.561792
H        0.880920   -3.336024   -0.391792

41
Ni-C-s_002, G=-971.960589 a.u.
C        3.456816   -1.217460    0.350141
C        3.113187    0.113588    0.291585
C        1.184534   -1.165440    0.016702
N        2.290726   -1.955858    0.180587
H        4.418320   -1.686757    0.490557
C        1.553826    2.440373   -0.011567
C        0.462417    3.253460   -0.215675
H        0.393922    4.328368   -0.275123
N        0.990492    1.175604   -0.039358
N        1.740116    0.057328    0.096835
N       -0.654011    2.439521   -0.350008
C       -0.341168    1.109325   -0.239751
C        2.267515   -3.419303    0.221819
H        3.139470   -3.811495   -0.305962
H        2.280805   -3.772018    1.257204
H        1.364687   -3.774608   -0.273110
C       -1.989416    2.984893   -0.618584
H       -2.322498    2.687257   -1.614816
H       -2.697200    2.629397    0.129741
H       -1.931866    4.072840   -0.569759
C        2.978060    2.541427    0.199028
H        3.432253    3.524685    0.233572
C        3.732746    1.415621    0.348090
H        4.803102    1.480220    0.504522
Ni      -0.932041   -0.805125   -0.272973
C       -2.810615   -0.302769   -0.324940
C       -3.295089    0.029045    1.088865
H       -3.378452   -1.146671   -0.732344
H       -2.949552    0.534876   -1.013742
H       -2.723780    0.868317    1.508757
H       -3.106077   -0.817279    1.763751
C       -4.798073    0.364278    1.132000
H       -5.031819    1.231586    0.502437
H       -5.399705   -0.476543    0.768750
H       -5.121056    0.592403    2.154028
C       -1.319489   -2.687364   -1.261365
C       -1.512163   -2.871545    0.078270
H       -0.362862   -2.887722   -1.735177
H       -2.151843   -2.502909   -1.932951
H       -0.722423   -3.237564    0.726412
H       -2.506063   -2.837800    0.512403

23
Ni-C-s_003, G=-1363.834155 a.u.
C       -2.341464   -1.740443   -0.162995
H       -2.836711   -2.683278   -0.362216
C       -2.937526   -0.723222    0.445902
H       -3.964744   -0.768898    0.787939
Cl      -2.157641    0.802559    0.780514
Cl      -0.684321   -1.705801   -0.729260
Ni       0.228738    0.508911   -0.165722
C        2.027438   -0.053494   -0.478179
C        2.429744   -0.711183    0.829919
H        2.673870    0.778189   -0.764545
H        1.922033   -0.744124   -1.324727
H        1.682385   -1.447423    1.155411
H        2.516330    0.038540    1.625614
C        3.790005   -1.437501    0.672391
H        3.732941   -2.225285   -0.085384
H        4.578591   -0.736218    0.382574
H        4.072172   -1.897041    1.624879
C        0.433285    2.328799   -1.107326
C        0.773584    2.457084    0.226808
H       -0.572773    2.554701   -1.456385
H        1.193371    2.228925   -1.877036
H        0.049536    2.814522    0.956580
H        1.811278    2.472761    0.547084

29
Ni-C-s_004, G=-1517.452010 a.u.
C        3.002678    1.580789   -0.577219
C        1.939698    0.717959   -0.320688
C        2.151672   -0.495081    0.333363
C        3.432602   -0.861079    0.741125
C        4.499408    0.000628    0.485057
C        4.285820    1.214522   -0.170104
H        2.825627    2.521156   -1.088065
H        3.587278   -1.806079    1.250593
H        5.497951   -0.282847    0.801064
H        5.116498    1.883728   -0.368671
Cl       0.814951   -1.601745    0.675873
Cl       0.323778    1.209984   -0.857911
Ni      -1.286441   -0.504266   -0.189399
C       -2.776072    0.676140   -0.353097
C       -2.809168    1.317473    1.022841
H       -3.699275    0.158816   -0.620376
H       -2.483859    1.353479   -1.164938
H       -1.808854    1.657812    1.328022
H       -3.150415    0.594961    1.773809
C       -3.756546    2.543965    1.032691
H       -3.419743    3.309152    0.326159
H       -4.776861    2.252491    0.765023
H       -3.776806    2.985557    2.033981
C       -2.136162   -2.027153   -1.274791
C       -2.467613   -2.170019    0.063298
H       -1.280696   -2.550547   -1.697924
H       -2.830533   -1.592189   -1.988061
H       -1.897648   -2.832465    0.711962
H       -3.438597   -1.862506    0.440383

23
Ni-C-s_005, G=-643.105556 a.u.
C        1.994768   -1.917515    0.324278
H        2.272339   -2.901725    0.673390
C        2.724239   -1.067398   -0.377323
H        3.736102   -1.203741   -0.732108
F        2.171339    0.140728   -0.718364
F        0.716843   -1.546103    0.676083
Ni       0.066294    0.470763    0.055079
C       -1.731100    0.208008    0.528763
C       -2.184776   -0.680794   -0.613873
H       -2.314190    1.121222    0.657678
H       -1.600348   -0.309300    1.490106
H       -1.421660   -1.439088   -0.853999
H       -2.354359   -0.086629   -1.518683
C       -3.488004   -1.434036   -0.240749
H       -3.338064   -2.073936    0.634337
H       -4.294227   -0.728245   -0.019854
H       -3.801028   -2.063241   -1.079550
C        0.279860    2.353904    0.781931
C       -0.114462    2.393932   -0.549839
H        1.333109    2.413482    1.053224
H       -0.431131    2.512392    1.588459
H        0.624349    2.488174   -1.345025
H       -1.143925    2.601026   -0.828784

29
Ni-C-s_006, G=-796.728885 a.u.
C        2.681048    1.640683   -0.504990
C        1.697018    0.705791   -0.251447
C        1.989761   -0.544442    0.265820
C        3.288049   -0.918985    0.554701
C        4.300684    0.014867    0.304917
C        4.001971    1.276352   -0.217519
H        2.423036    2.612672   -0.911383
H        3.495415   -1.903451    0.960185
H        5.329629   -0.251281    0.522072
H        4.798889    1.987850   -0.405543
F        0.361095    0.985502   -0.507381
F        0.927709   -1.400722    0.479801
Ni      -1.068781   -0.573680   -0.117296
C       -2.546700    0.536711   -0.481009
C       -2.594520    1.459304    0.723573
H       -3.475761   -0.005855   -0.665670
H       -2.190381    1.013442   -1.405737
H       -1.594033    1.845649    0.965158
H       -2.961791    0.920612    1.604973
C       -3.521309    2.669439    0.445394
H       -3.160926    3.256195   -0.405508
H       -4.541964    2.339128    0.229162
H       -3.550307    3.320585    1.324672
C       -1.838348   -2.294448   -0.881934
C       -2.139277   -2.194265    0.469133
H       -0.957738   -2.840296   -1.217655
H       -2.571753   -2.052969   -1.646454
H       -1.502401   -2.665409    1.216742
H       -3.123535   -1.882910    0.807657

31
Ni-C-s_007, G=-632.736963 a.u.
N       -0.146395    1.698035    0.264008
C       -1.289652    2.186106   -0.055524
H       -1.489254    3.259174   -0.032690
C       -2.361415    1.259037   -0.451001
H       -3.330261    1.658555   -0.760220
N       -2.105114    0.005647   -0.410967
C        0.904453    2.617577    0.696189
H        1.155633    2.403128    1.739484
H        1.800075    2.454208    0.091944
H        0.588568    3.661638    0.606724
C       -3.136830   -0.942426   -0.815556
H       -2.796208   -1.476855   -1.709178
H       -3.284501   -1.679086   -0.019443
H       -4.091092   -0.451639   -1.034505
Ni      -0.104147   -0.322128    0.199968
C        1.801021   -0.416126    0.474251
C        2.432190   -0.228420   -0.904559
H        2.090965   -1.372523    0.918305
H        2.067806    0.377920    1.178023
H        2.083342    0.700623   -1.376669
H        2.130559   -1.043641   -1.575832
C        3.973713   -0.197728   -0.826420
H        4.322703    0.629383   -0.198171
H        4.364306   -1.129103   -0.402914
H        4.405305   -0.071768   -1.825036
C       -0.452020   -2.069984    1.337037
C       -0.199508   -2.439912    0.039450
H       -1.468151   -1.922188    1.695616
H        0.319704   -2.102003    2.099681
H       -1.007511   -2.626587   -0.661440
H        0.782978   -2.784190   -0.267265

37
Ni-C-s_008, G=-861.390683 a.u.
C       -1.212344    2.131206   -0.402132
C       -0.902662    3.487765   -0.375543
C        0.418815    3.864278   -0.157988
C        1.375793    2.868570    0.018872
C        0.996402    1.524311   -0.021681
N       -0.298711    1.161015   -0.228245
H        0.705307    4.910809   -0.129526
H       -2.231471    1.812006   -0.568687
H       -1.688044    4.220470   -0.524302
H        2.410597    3.142674    0.180702
C        1.963550    0.416102    0.134728
C        3.324127    0.613334    0.391722
N        1.444188   -0.827735    0.001077
C        4.168663   -0.488305    0.502998
H        3.728207    1.611294    0.506944
C        2.268217   -1.882207    0.104287
C        3.632840   -1.764854    0.351787
H        5.226296   -0.348053    0.702654
H        1.822767   -2.863192   -0.017563
H        4.249112   -2.654195    0.424288
Ni      -0.619053   -0.829446   -0.264315
C       -2.547508   -0.667237   -0.373520
C       -3.135404   -0.282364    0.984551
H       -2.994324   -1.601923   -0.725815
H       -2.730105    0.080682   -1.155092
H       -2.668966    0.630778    1.376066
H       -2.916924   -1.068023    1.720447
C       -4.661498   -0.077122    0.917753
H       -4.924613    0.731572    0.225678
H       -5.167964   -0.985929    0.574282
H       -5.061590    0.179710    1.904664
C       -0.684234   -2.733137   -1.169204
C       -0.884046   -2.884081    0.181057
H        0.300191   -2.831688   -1.618702
H       -1.516580   -2.717209   -1.865475
H       -0.070069   -3.116967    0.861658
H       -1.880931   -2.998865    0.592668

39
Ni-C-s_009, G=-937.612212 a.u.
C       -0.028791    3.474015   -0.401155
C        1.335826    3.394756   -0.214076
C        1.936884    2.126918   -0.049711
C        1.090765    0.992068   -0.084200
C       -0.791041    2.293524   -0.417239
C        3.347875    1.946505    0.144547
C        1.657749   -0.317200    0.062420
C        3.053590   -0.466752    0.249211
C        3.884907    0.702057    0.289504
C        3.552516   -1.782237    0.382687
H        4.616952   -1.942468    0.528844
C        2.676894   -2.848053    0.322405
C        1.306697   -2.596912    0.130681
H        3.982181    2.827424    0.172100
H       -0.527433    4.427590   -0.535183
H        1.950790    4.290004   -0.194232
H       -1.862246    2.345343   -0.560679
H        4.953465    0.575341    0.435117
H        3.023897   -3.871024    0.418546
H        0.608957   -3.426553    0.076766
N        0.800371   -1.372134    0.005127
N       -0.261658    1.080188   -0.260362
Ni      -1.172533   -0.721691   -0.251175
C       -2.949777    0.036924   -0.370274
C       -3.391208    0.594788    0.983202
H       -3.663848   -0.714283   -0.721597
H       -2.883687    0.802246   -1.153549
H       -2.663610    1.319772    1.370270
H       -3.430511   -0.213867    1.725480
C       -4.776959    1.265432    0.908396
H       -4.773485    2.109972    0.209148
H       -5.541042    0.557108    0.569462
H       -5.078744    1.642501    1.891661
C       -1.819812   -2.535539   -1.113438
C       -2.046553   -2.586132    0.239874
H       -0.913400   -2.938126   -1.557375
H       -2.612265   -2.284167   -1.811098
H       -1.335072   -3.038472    0.925123
H       -3.028327   -2.382354    0.653756

37
Ni-C-s_010, G=-786.314146 a.u.
C        3.325719    0.715103   -0.439033
C        1.922294    0.465997   -0.151980
C        4.221260   -0.299992   -0.389074
C        1.495077   -0.939405    0.149298
C        2.522624   -1.965567    0.208673
C        3.815848   -1.651900   -0.049594
H        5.268898   -0.111706   -0.603160
H        4.577316   -2.424848   -0.008444
N        0.220196   -1.135176    0.347759
N        0.980323    1.360820   -0.122685
H        3.647044    1.716696   -0.695583
H        2.249760   -2.982851    0.456539
C        1.323736    2.758791   -0.386821
H        1.598568    2.898565   -1.439807
H        0.469054    3.398934   -0.173158
H        2.158412    3.093643    0.238131
C       -0.219597   -2.496327    0.673973
H        0.185827   -2.804043    1.645070
H       -1.302400   -2.536680    0.729438
H        0.110841   -3.209349   -0.088520
Ni      -0.894342    0.531775    0.222452
C       -2.577039   -0.402082    0.404631
C       -2.918666   -1.094871   -0.914898
H       -3.379142    0.282788    0.695166
H       -2.428728   -1.097295    1.238906
H       -2.093201   -1.732958   -1.255911
H       -3.063036   -0.343538   -1.702816
C       -4.198144   -1.948111   -0.803402
H       -4.081383   -2.744607   -0.059381
H       -5.056022   -1.335825   -0.504504
H       -4.435373   -2.415741   -1.765134
C       -1.741425    2.304624    1.026678
C       -1.993551    2.278850   -0.320674
H       -0.872510    2.812135    1.437350
H       -2.489659    1.992681    1.748410
H       -1.342583    2.773117   -1.036065
H       -2.952548    1.951019   -0.707366

35
Ni-C-s_011, G=-860.104192 a.u.
C        3.242704   -0.426119    0.270803
C        1.799297   -0.393624    0.099579
C        3.933213    0.745639    0.231438
C        1.134574    0.850289   -0.103030
C        1.880841    2.090307   -0.146475
C        3.233239    2.037100    0.016925
C        0.846310    3.104999   -0.377270
H        0.993939    4.171484   -0.474687
C       -0.334361    2.439221   -0.447477
H        5.012359    0.778691    0.352081
H        3.842904    2.936211   -0.006238
H       -1.328183    2.829940   -0.609997
N       -0.151425    1.025829   -0.273630
C        2.319813   -2.487910    0.361587
H        2.104662   -3.544883    0.438325
N        1.236191   -1.566800    0.145477
C        3.521282   -1.859681    0.442810
H        4.487709   -2.317842    0.601197
Ni      -1.130467   -0.673478   -0.241079
C       -2.838155    0.186406   -0.416830
C       -3.246665    0.795575    0.917465
H       -3.556973   -0.558627   -0.768599
H       -2.676485    0.927694   -1.207442
H       -2.488465    1.504319    1.272562
H       -3.325842    0.014922    1.684828
C       -4.604027    1.522239    0.804373
H       -4.560282    2.336260    0.072131
H       -5.397823    0.833875    0.494998
H       -4.886104    1.951095    1.771740
C       -1.723392   -2.526179   -1.043254
C       -1.951670   -2.533730    0.308789
H       -0.774973   -2.865950   -1.453322
H       -2.525310   -2.358846   -1.756444
H       -1.193446   -2.886806    1.003831
H       -2.945978   -2.374556    0.715703

37
Ni-C-s_012, G=-899.079267 a.u.
C        4.045134   -0.307075    0.324906
C        2.866481   -1.058536    0.266769
C        1.544403   -0.524982    0.063757
C        4.214134    1.079935    0.200358
C        1.126295    0.792950   -0.113438
C        3.278055    2.102072   -0.014306
C        1.889362    2.009515   -0.160335
H        4.961579   -0.873472    0.486909
H        5.244484    1.419660    0.281816
H        3.694106    3.107070   -0.075401
C       -0.315599    2.395862   -0.453363
H       -1.287858    2.842983   -0.615521
C        0.907736    3.031075   -0.384154
H        1.091144    4.092919   -0.481430
N       -0.195746    1.032124   -0.286666
C        2.656245   -2.470953    0.381053
H        3.413334   -3.227176    0.541647
C        1.295261   -2.674873    0.243892
H        0.765283   -3.620908    0.273851
N        0.607370   -1.496992    0.050047
Ni      -1.245165   -0.617864   -0.240234
C       -2.895583    0.383909   -0.417129
C       -3.300592    1.037652    0.905331
H       -3.695246   -0.278933   -0.773513
H       -2.715327    1.133147   -1.197793
H       -2.495149    1.688080    1.267710
H       -3.437547    0.268931    1.679809
C       -4.598568    1.857822    0.792321
H       -4.491429    2.665896    0.058067
H       -5.437620    1.228995    0.469635
H       -4.868958    2.311541    1.753952
C       -2.071552   -2.383748   -0.996330
C       -2.285325   -2.335521    0.360930
H       -1.208211   -2.893858   -1.412558
H       -2.845998   -2.097531   -1.701081
H       -1.601008   -2.812112    1.056416
H       -3.237638   -2.011575    0.768788

39
Ni-C-s_013, G=-825.208363 a.u.
C       -4.255290    0.422983    0.302692
C       -3.034523    1.079310    0.207510
C       -1.696895    0.611114    0.060585
C       -4.546214   -0.940640    0.289949
C       -1.326296   -0.807995   -0.166207
C       -3.611606   -1.959299    0.132513
C       -2.235841   -1.895889   -0.074694
H       -5.112436    1.085915    0.415434
H       -5.586567   -1.230633    0.411580
H       -4.010502   -2.972551    0.164171
N       -0.029886   -0.997885   -0.456287
N       -0.652322    1.438817    0.068460
C       -0.910910    2.856212    0.266218
H       -1.525479    3.284510   -0.540505
H       -1.428036    3.055117    1.216533
H        0.024246    3.415803    0.285399
H       -3.126543    2.157058    0.256097
H       -1.777633   -2.871806   -0.168736
C        0.371184   -2.342913   -0.846051
H        0.324888   -3.057031   -0.009944
H       -0.270884   -2.728354   -1.649989
H        1.392792   -2.337184   -1.215915
Ni       1.116205    0.551490   -0.222439
C        2.785199   -0.463695   -0.371003
C        3.060675   -1.313835    0.871675
H        3.634426    0.213119   -0.533824
H        2.707575   -1.076146   -1.277885
H        2.219141   -1.986198    1.075925
H        3.138949   -0.660776    1.753413
C        4.350372   -2.146696    0.760349
H        4.294548   -2.847999   -0.081645
H        5.223531   -1.503227    0.594691
H        4.531829   -2.730466    1.671773
C        2.112057    2.281838   -0.809272
C        2.252054    2.126910    0.553901
H        1.339469    2.914281   -1.234779
H        2.894589    1.972098   -1.493862
H        1.597593    2.633088    1.255865
H        3.152443    1.698707    0.980287

39
Ni-C-s_014, G=-712.467198 a.u.
C       -1.451750    1.991307   -0.187563
H       -1.732310    3.043885   -0.210869
C       -2.297233    1.042508   -0.565328
H       -3.301363    1.287396   -0.912184
N       -0.107693    1.694423    0.274314
N       -1.927775   -0.355184   -0.552718
C        0.842055    2.485811   -0.563009
H        0.623544    3.557766   -0.474110
H        1.864402    2.308246   -0.229349
H        0.742050    2.187815   -1.607985
C       -1.828512   -0.836751   -1.963792
H       -1.591185   -1.902790   -1.969063
H       -2.775503   -0.684836   -2.498855
H       -1.037829   -0.289657   -2.482060
C        0.003862    2.144178    1.698499
H        1.017573    1.962553    2.058067
H       -0.217782    3.216481    1.779349
H       -0.704791    1.585383    2.312332
C       -2.992078   -1.116734    0.154922
H       -3.957138   -1.009944   -0.358343
H       -2.733253   -2.177396    0.181512
H       -3.093713   -0.741092    1.175219
Ni       0.080713   -0.384861    0.263373
C        2.001811   -0.331432    0.502854
C        2.600113   -0.492997   -0.894854
H        2.347500   -1.124442    1.172588
H        2.268439    0.626670    0.959477
H        2.176507    0.239493   -1.595768
H        2.357593   -1.483225   -1.301795
C        4.134665   -0.325972   -0.883860
H        4.422961    0.670880   -0.531776
H        4.604805   -1.063719   -0.224844
H        4.543216   -0.461065   -1.891000
C       -0.122486   -1.911942    1.685773
C        0.138000   -2.494737    0.466504
H       -1.140724   -1.799592    2.048772
H        0.660219   -1.756029    2.420923
H       -0.663942   -2.888781   -0.149990
H        1.138363   -2.822012    0.203258

45
Ni-C-s_015, G=-866.071555 a.u.
C        3.233834    0.773647   -0.577474
C        1.912702    0.422104   -0.267170
C        1.624534   -0.883747    0.134273
C        2.663807   -1.817870    0.244567
C        3.975355   -1.459127   -0.051226
C        4.261328   -0.158385   -0.468938
H        3.467110    1.780491   -0.906856
H        2.455379   -2.832991    0.565109
H        4.768770   -2.193796    0.042480
H        5.279496    0.130657   -0.709441
C        0.135859   -1.690778    1.868161
H       -0.896437   -1.951765    2.102535
H        0.773677   -2.559553    2.066183
H        0.455022   -0.865431    2.507665
C        1.183461    2.659752    0.317510
H        0.332412    3.342427    0.307492
H        1.461632    2.439725    1.350120
H        2.021102    3.168835   -0.171264
N        0.233056   -1.269807    0.433362
N        0.821539    1.394653   -0.377616
C        0.546654    1.674339   -1.819832
H       -0.278800    2.384624   -1.904708
H        1.428465    2.096924   -2.317080
H        0.273518    0.745260   -2.326193
C       -0.154005   -2.409948   -0.451680
H        0.476912   -3.284811   -0.264214
H       -1.189969   -2.687639   -0.263143
H       -0.040503   -2.111154   -1.495342
Ni      -0.977391    0.420440    0.284445
C       -2.639651   -0.581906    0.348796
C       -3.102876   -0.717953   -1.102577
H       -3.396432   -0.074961    0.955081
H       -2.449964   -1.554287    0.812410
H       -2.308780   -1.138996   -1.734635
H       -3.337542    0.268707   -1.522638
C       -4.351484   -1.616792   -1.225613
H       -4.147507   -2.631119   -0.864419
H       -5.184602   -1.213431   -0.639955
H       -4.673618   -1.687585   -2.270066
C       -1.709198    1.826931    1.652641
C       -2.142766    2.200388    0.400951
H       -0.812583    2.258399    2.089378
H       -2.350165    1.278833    2.335461
H       -1.623189    2.961357   -0.172463
H       -3.143938    1.961115    0.059491

23
Ni-C-s_016, G=-593.893541 a.u.
C       -2.743396   -0.982304    0.313346
H       -3.787655   -1.248992    0.522625
C       -1.745812   -2.015093   -0.199412
H       -2.024168   -3.063418   -0.363680
O       -2.313389    0.150924    0.469945
O       -0.609994   -1.611451   -0.426805
Ni      -0.222864    0.349090   -0.082468
C        1.605268    0.144284   -0.574649
C        2.265320   -0.624030    0.558789
H        2.083790    1.103804   -0.782554
H        1.501663   -0.436339   -1.500632
H        1.703345   -1.537217    0.793654
H        2.296390   -0.015058    1.471051
C        3.710024   -1.024797    0.174557
H        3.718556   -1.668599   -0.710837
H        4.321056   -0.141473   -0.037028
H        4.175323   -1.572146    1.000667
C       -0.366572    2.354381   -0.667227
C        0.007545    2.280685    0.655551
H       -1.415667    2.433997   -0.945927
H        0.357694    2.535704   -1.456078
H       -0.739400    2.309124    1.447105
H        1.042063    2.411550    0.959874

29
Ni-C-s_017, G=-747.497941 a.u.
C        2.554937    1.800073   -0.347528
C        1.528183    0.798055   -0.205097
C        1.921581   -0.632340    0.198769
C        3.318346   -0.939231    0.414654
C        4.221831    0.061267    0.258665
C        3.841174    1.426256   -0.121344
H        2.271910    2.808219   -0.630864
H        3.595489   -1.949480    0.696442
H        5.278116   -0.135241    0.417389
H        4.639304    2.155973   -0.222313
O        0.312428    0.991646   -0.390295
O        0.981495   -1.432095    0.310013
Ni      -0.892288   -0.565361   -0.130584
C       -2.423595    0.501936   -0.529050
C       -2.648162    1.433976    0.652986
H       -3.296863   -0.114380   -0.757116
H       -2.085398    1.023358   -1.433719
H       -1.728785    1.982548    0.892661
H       -2.926330    0.861033    1.547129
C       -3.767376    2.454539    0.345794
H       -3.508992    3.074320   -0.519281
H       -4.715262    1.949407    0.132352
H       -3.920160    3.115207    1.205670
C       -1.757556   -2.381310   -0.734666
C       -2.004166   -2.178208    0.602265
H       -0.882137   -2.939232   -1.060434
H       -2.506062   -2.167824   -1.491967
H       -1.332046   -2.578583    1.358743
H       -2.961296   -1.801689    0.951232

31
Ni-C-s_018, G=-786.442401 a.u.
C        4.157202   -0.597417    0.339086
C        2.920102   -1.230618    0.341717
C        1.621696   -0.716195    0.116405
C        4.477859    0.744001    0.111141
C        1.290479    0.692802   -0.189383
C        3.590610    1.781316   -0.175050
C        2.204040    1.759601   -0.305819
H        5.003081   -1.250581    0.547195
H        5.531497    1.006129    0.162743
H        4.045087    2.759979   -0.319705
H        2.916729   -2.298411    0.548197
H        1.718749    2.705176   -0.535870
O        0.610663   -1.505557    0.171888
O        0.032090    0.932220   -0.360796
Ni      -1.098550   -0.579958   -0.172817
C       -2.637748    0.530083   -0.507892
C       -2.871067    1.495505    0.651176
H       -3.531992   -0.073124   -0.711842
H       -2.354192    1.065411   -1.423628
H       -1.948543    2.053584    0.849914
H       -3.103704    0.936289    1.569615
C       -4.014118    2.489893    0.376810
H       -3.799961    3.096796   -0.511239
H       -4.962183    1.966673    0.200144
H       -4.159886    3.172216    1.223710
C       -2.037446   -2.355481   -0.661813
C       -2.211190   -2.098331    0.681100
H       -1.208603   -2.969624   -1.002592
H       -2.814625   -2.136610   -1.387556
H       -1.523620   -2.510381    1.414717
H       -3.132976   -1.668966    1.061477

31
Ni-C-s_019, G=-673.638692 a.u.
C       -2.244434    1.331955   -0.632309
H       -3.167404    1.657458   -1.098123
C       -1.241070    2.150173   -0.333447
H       -1.247161    3.215721   -0.527861
O       -2.088106   -0.023093   -0.415058
C        0.686310    2.560896    1.004468
H        0.136652    2.776709    1.924202
H        1.642402    2.094807    1.228188
H        0.848563    3.475102    0.427596
C       -3.326672   -0.755177   -0.258197
H       -3.829485   -0.450829    0.664155
H       -3.969410   -0.570272   -1.123522
H       -3.068887   -1.812648   -0.218792
O       -0.069446    1.621212    0.194363
Ni      -0.046493   -0.433371    0.168751
C        1.844833   -0.553112    0.439449
C        2.533861   -0.033914   -0.815640
H        2.154278   -1.572508    0.682568
H        1.996372    0.073710    1.327819
H        2.179734    0.971978   -1.071626
H        2.292645   -0.678362   -1.671117
C        4.067653    0.000344   -0.636464
H        4.357873    0.661224    0.187781
H        4.463687   -0.998292   -0.424204
H        4.545830    0.367575   -1.550454
C       -0.402660   -2.268534    1.028854
C       -0.173308   -2.430285   -0.324794
H       -1.411156   -2.177055    1.426225
H        0.373698   -2.464179    1.762327
H       -0.993023   -2.470555   -1.038226
H        0.789939   -2.764225   -0.697938

33
Ni-C-s_020, G=-824.850783 a.u.
C       -2.207685    0.418426   -0.186227
C       -3.533789    0.230165   -0.445559
C       -3.738706   -1.183750   -0.555910
C       -2.537995   -1.780659   -0.361320
O       -1.570266   -0.813767   -0.130577
H       -4.281626    1.003561   -0.547294
H       -4.674053   -1.686515   -0.757263
H       -2.198507   -2.803652   -0.347965
C       -1.358929    1.552107    0.040194
C       -1.538109    2.900924    0.112521
O       -0.011028    1.257745    0.253631
C       -0.256029    3.481662    0.383618
H       -2.474958    3.425701   -0.008902
C        0.639194    2.470262    0.464502
H       -0.037146    4.533022    0.505768
H        1.698231    2.411947    0.648502
Ni       0.566489   -0.736206    0.235028
C        2.429963   -0.363566    0.402165
C        2.921677    0.137331   -0.949103
H        2.992207   -1.231774    0.753652
H        2.427939    0.396960    1.194583
H        2.282388    0.943027   -1.332613
H        2.883211   -0.672615   -1.688066
C        4.373953    0.657367   -0.853323
H        4.452768    1.496774   -0.153510
H        5.053764   -0.130597   -0.513131
H        4.714951    1.000878   -1.835279
C        0.676026   -2.559018    1.184399
C        0.919171   -2.724717   -0.166587
H       -0.323090   -2.679293    1.598559
H        1.486647   -2.529457    1.906587
H        0.124028   -2.995181   -0.857965
H        1.929438   -2.840049   -0.547092

35
Ni-C-s_021, G=-901.063500 a.u.
C        2.355236   -2.484403    0.415128
C        3.529120   -1.814876    0.482597
C        3.233379   -0.410929    0.282940
C        1.845450   -0.377089    0.108591
C        3.973513    0.793678    0.230373
C        1.208383    0.822456   -0.111405
C        1.918380    2.020412   -0.170667
C        3.321960    2.001299    0.004709
C        0.911534    3.033991   -0.423989
H        1.073727    4.097155   -0.538420
C       -0.287805    2.421700   -0.499631
H        5.050070    0.776728    0.364327
H        2.089187   -3.526187    0.503557
H        4.499010   -2.260738    0.654184
H        3.888472    2.925505   -0.038364
H       -1.296057    2.759454   -0.673115
O        1.282371   -1.618758    0.182326
O       -0.147144    1.028028   -0.305775
Ni      -1.250384   -0.681798   -0.257779
C       -2.950147    0.172419   -0.372865
C       -3.246169    0.809586    0.972441
H       -3.708754   -0.547601   -0.687012
H       -2.754390    0.883242   -1.186407
H       -2.417103    1.448466    1.300670
H       -3.378577    0.037116    1.739364
C       -4.535050    1.662785    0.893446
H       -4.434837    2.472013    0.162191
H       -5.397659    1.051791    0.609031
H       -4.741644    2.110373    1.870837
C       -1.776121   -2.465775   -1.102120
C       -1.987517   -2.517501    0.263556
H       -0.832644   -2.796339   -1.534109
H       -2.593508   -2.311492   -1.801189
H       -1.219020   -2.897879    0.934112
H       -2.982225   -2.411946    0.687131

37
Ni-C-s_022, G=-827.251097 a.u.
C        2.564906   -1.840041    0.379394
C        1.577877   -0.918755    0.046807
C        1.925989    0.398300   -0.282919
C        3.257394    0.796490   -0.287733
C        4.250745   -0.133097    0.039616
C        3.906114   -1.439261    0.372212
H        2.310969   -2.859378    0.643279
H        3.528926    1.815198   -0.539655
H        5.290624    0.176165    0.036001
H        4.674635   -2.159780    0.631641
O        0.210127   -1.205423    0.014140
O        0.854699    1.237586   -0.577443
C        1.125410    2.399938   -1.391063
H        0.161609    2.754600   -1.753885
H        1.614265    3.177904   -0.797903
H        1.754335    2.114395   -2.237888
C       -0.158452   -2.602264    0.034751
H       -1.217271   -2.649414   -0.206841
H        0.416782   -3.138657   -0.723597
H        0.020172   -3.026850    1.026400
Ni      -0.964586    0.506265    0.218086
C       -2.599930   -0.409146    0.556439
C       -3.142959   -0.714090   -0.834360
H       -3.303274    0.166931    1.161956
H       -2.287425   -1.293506    1.124050
H       -2.363164   -1.140479   -1.483402
H       -3.476660    0.212309   -1.317926
C       -4.328482   -1.704355   -0.776433
H       -4.027230   -2.662701   -0.338961
H       -5.146320   -1.300032   -0.171314
H       -4.711531   -1.895157   -1.784102
C       -1.263540    1.889289    1.695611
C       -1.848963    2.337666    0.522449
H       -0.253517    2.191232    1.965454
H       -1.850309    1.428933    2.485032
H       -1.322984    3.032396   -0.126748
H       -2.919495    2.259129    0.359785

33
Ni-C-s_023, G=-1282.067671 a.u.
C        3.053325    2.228279    0.126174
C        1.781399    1.531935   -0.040861
C        2.518104    0.247134    0.265199
C        3.726271    1.057357    0.410813
H        4.756574    0.821958    0.650545
H        3.348530    3.268131    0.051249
P        1.718717   -1.224395    0.277468
P        0.145834    1.514863   -0.389325
C        2.892273   -2.603432    0.671847
H        2.553180   -3.132297    1.568275
H        2.919922   -3.316735   -0.158098
H        3.901040   -2.219968    0.845014
C       -0.547289    3.189863   -0.717085
H       -0.953075    3.233947   -1.732451
H       -1.353917    3.406495   -0.010079
H        0.233673    3.946907   -0.610090
Ni      -0.685053   -0.599739   -0.279263
C       -2.500146    0.130392   -0.326244
C       -2.877034    0.450347    1.116945
H       -3.138748   -0.648816   -0.750865
H       -2.553428    1.003479   -0.983901
H       -2.259849    1.269724    1.507346
H       -2.683945   -0.413746    1.767665
C       -4.366777    0.836027    1.237382
H       -4.598848    1.715439    0.626616
H       -5.015739    0.017013    0.908888
H       -4.616585    1.069198    2.277934
C       -1.219023   -2.320425   -1.458045
C       -1.443324   -2.634100   -0.144257
H       -0.279400   -2.569194   -1.945010
H       -2.018636   -1.981492   -2.109174
H       -0.702296   -3.165763    0.445276
H       -2.431892   -2.548870    0.296867

39
Ni-C-s_024, G=-1285.743144 a.u.
C        1.406221    2.275879    0.256939
H        1.590204    3.349119    0.322725
C        2.374649    1.387702    0.516813
H        3.376855    1.713624    0.797523
P       -0.267124    1.691937   -0.213709
P        2.001668   -0.400896    0.398366
C        2.395774   -1.051400    2.084347
H        2.303773   -2.142460    2.085324
H        3.414712   -0.786423    2.385162
H        1.690453   -0.645698    2.815200
C        3.379964   -1.071193   -0.635539
H        4.355350   -0.820009   -0.206068
H        3.299584   -2.161773   -0.694822
H        3.324067   -0.662726   -1.648901
C       -1.382828    2.614548    0.926023
H       -1.214190    3.692188    0.830108
H       -2.426899    2.400034    0.682007
H       -1.196233    2.315883    1.961049
C       -0.568943    2.473405   -1.856295
H       -1.591303    2.257540   -2.180176
H       -0.434512    3.558881   -1.802006
H        0.123738    2.062853   -2.596029
Ni      -0.255089   -0.528494   -0.283696
C       -2.217813   -0.456439   -0.427385
C       -2.699587   -0.777432    0.990090
H       -2.508003   -1.238979   -1.136139
H       -2.658234    0.477922   -0.791428
H       -2.442454    0.038564    1.677795
H       -2.194089   -1.672567    1.380657
C       -4.222613   -1.015351    1.047559
H       -4.772214   -0.131696    0.704185
H       -4.514323   -1.858564    0.411775
H       -4.542245   -1.236916    2.071678
C       -0.090700   -2.130815   -1.799226
C       -0.242733   -2.748269   -0.593811
H        0.894645   -1.953725   -2.222789
H       -0.933670   -1.945372   -2.456290
H        0.610695   -3.114414   -0.030380
H       -1.219713   -3.066857   -0.243587

45
Ni-C-s_025, G=-1439.353800 a.u.
C        3.493862    0.681287   -0.455256
C        2.152800    0.343637   -0.219880
C        1.811367   -0.994606    0.057856
C        2.816986   -1.972464    0.097753
C        4.146661   -1.625003   -0.135621
C        4.485374   -0.297562   -0.413376
H        3.771588    1.708989   -0.673319
H        2.570693   -3.008785    0.312469
H        4.918537   -2.387913   -0.101129
H        5.520872   -0.027127   -0.596755
C        0.013138   -2.170529    2.036621
H       -0.999937   -2.513681    2.265112
H        0.699456   -3.021675    2.091647
H        0.306573   -1.429174    2.785038
C        1.389925    2.981602    0.783623
H        0.652474    3.791117    0.767795
H        1.520653    2.648816    1.817594
H        2.342535    3.379480    0.420089
C        0.842244    2.281104   -1.971229
H        0.112467    3.092856   -2.056534
H        1.834709    2.674845   -2.213226
H        0.582196    1.506216   -2.698109
C       -0.307991   -2.809868   -0.780679
H        0.378437   -3.640413   -0.589277
H       -1.332502   -3.162702   -0.635757
H       -0.190410   -2.487268   -1.818685
P        0.040642   -1.404325    0.359163
P        0.793115    1.578402   -0.261108
Ni      -1.186230    0.442468    0.272345
C       -2.790409   -0.700844    0.290567
C       -3.240759   -0.726054   -1.173132
H       -3.529910   -0.200828    0.925193
H       -2.673843   -1.716327    0.683780
H       -2.511555   -1.265846   -1.791138
H       -3.288281    0.293092   -1.583629
C       -4.624273   -1.384998   -1.348084
H       -4.614994   -2.420534   -0.989483
H       -5.392925   -0.843618   -0.785463
H       -4.920125   -1.394155   -2.402926
C       -2.073153    1.888217    1.688001
C       -2.427317    2.300325    0.437983
H       -1.198393    2.294165    2.189444
H       -2.730870    1.275396    2.294905
H       -1.870333    3.071933   -0.085633
H       -3.379775    2.017404    0.000632

23
Ni-C-s_026, G=-1239.829042 a.u.
C       -2.049799   -1.886018   -0.178091
C       -2.859199   -0.787427    0.295735
S       -0.438711   -1.747816   -0.515209
S       -2.248413    0.705238    0.634503
H       -2.529214   -2.851874   -0.336713
H       -3.926839   -0.964113    0.426765
Ni       0.056337    0.418045   -0.093088
C        1.897936   -0.022232   -0.570961
C        2.447522   -0.684239    0.685606
H        2.409980    0.913685   -0.804210
H        1.910616   -0.667424   -1.455136
H        1.929825   -1.626954    0.908593
H        2.312976   -0.035224    1.562025
C        3.958546   -0.989480    0.522659
H        4.132076   -1.670268   -0.316475
H        4.529074   -0.071982    0.346390
H        4.338969   -1.461490    1.434205
C        0.203331    2.408012   -1.008655
C        0.533292    2.501943    0.314325
H       -0.814254    2.587900   -1.349157
H        0.957492    2.308914   -1.783038
H       -0.196114    2.787392    1.068315
H        1.572200    2.484069    0.632503

29
Ni-C-s_027, G=-1393.431862 a.u.
C        2.112699   -0.530799    0.252486
C        1.794579    0.867769   -0.118951
C        2.868098    1.792445   -0.317450
C        4.163291    1.373423   -0.191140
C        4.475771    0.007043    0.136279
C        3.488781   -0.916452    0.340639
H        2.631306    2.818261   -0.579259
H        4.976774    2.074958   -0.348281
H        5.517505   -0.286383    0.222393
H        3.722959   -1.945400    0.591310
S        0.889731   -1.627676    0.603670
S        0.201479    1.370827   -0.331855
Ni      -1.059647   -0.458173   -0.098513
C       -2.588597    0.663583   -0.598881
C       -3.003546    1.260850    0.740078
H       -3.351565    0.009665   -1.026806
H       -2.305407    1.414826   -1.341224
H       -2.225432    1.925305    1.136484
H       -3.165863    0.475084    1.491204
C       -4.314347    2.074355    0.592444
H       -4.186699    2.895362   -0.120032
H       -5.135482    1.440206    0.243143
H       -4.596417    2.499468    1.561356
C       -1.880797   -2.204131   -1.171456
C       -2.305986   -2.250710    0.125516
H       -0.981448   -2.727676   -1.487704
H       -2.494896   -1.784934   -1.961974
H       -1.775484   -2.831551    0.875935
H       -3.278768   -1.863019    0.415387

31
Ni-C-s_028, G=-1432.373221 a.u.
C        4.458309   -0.603325    0.411253
C        3.191192   -1.180694    0.398576
C        1.907795   -0.644562    0.147521
C        4.829276    0.719669    0.169016
C        1.629021    0.748293   -0.182063
C        3.977025    1.775044   -0.147600
C        2.590380    1.773505   -0.295873
H        5.270211   -1.289259    0.644217
H        5.890000    0.949644    0.233973
H        4.452131    2.741599   -0.302158
H        3.176331   -2.244343    0.623018
H        2.162458    2.741423   -0.546956
S        0.594432   -1.755980    0.247967
S       -0.005306    1.245367   -0.475204
Ni      -1.311169   -0.522838   -0.201527
C       -2.843615    0.687942   -0.471652
C       -3.188343    1.455553    0.804813
H       -3.697846    0.079991   -0.797814
H       -2.597722    1.374679   -1.291462
H       -2.332433    2.068419    1.113878
H       -3.372973    0.754572    1.632279
C       -4.422082    2.361895    0.641348
H       -4.260082    3.104982   -0.148879
H       -5.310361    1.777895    0.369522
H       -4.646223    2.901584    1.570210
C       -2.393069   -2.236805   -0.840087
C       -2.605330   -2.060455    0.505524
H       -1.634362   -2.923932   -1.203036
H       -3.090360   -1.857827   -1.580207
H       -2.024183   -2.608711    1.241572
H       -3.481217   -1.537814    0.875736

31
Ni-C-s_029, G=-1319.613294 a.u.
C        1.838391    2.017934   -0.153469
C        2.648009    1.038293    0.257460
S        0.221507    1.710082   -0.828930
S        2.187033   -0.676220    0.176028
C       -0.779432    2.951228    0.081710
H       -0.418819    3.946443   -0.187553
H       -1.810358    2.843377   -0.260098
H       -0.716485    2.794986    1.159244
C        2.405776   -1.191237    1.928799
H        1.730830   -0.641561    2.586236
H        2.191956   -2.261383    1.974165
H        3.446003   -1.025960    2.217860
H        2.169161    3.053745   -0.178095
H        3.662531    1.248115    0.587441
Ni      -0.200277   -0.533807   -0.360387
C       -2.120331   -0.264973   -0.419052
C       -2.497725   -0.111062    1.049430
H       -2.605998   -1.127028   -0.882702
H       -2.348221    0.620123   -1.021408
H       -1.922081    0.696393    1.523270
H       -2.260974   -1.029166    1.603100
C       -4.003587    0.194120    1.219067
H       -4.278082    1.128002    0.716640
H       -4.616161   -0.608952    0.796581
H       -4.254159    0.291357    2.280580
C       -0.289507   -2.213231   -1.648387
C       -0.439362   -2.648360   -0.351921
H        0.686717   -2.207979   -2.128266
H       -1.142672   -2.051521   -2.299482
H        0.405434   -3.046931    0.203470
H       -1.420895   -2.853535    0.064471

37
Ni-C-s_030, G=-1473.226472 a.u.
C        1.744228   -0.956679    0.045146
C        2.090229    0.312940   -0.445547
C        3.383760    0.538725   -0.930297
C        4.330159   -0.485981   -0.901234
C        3.983730   -1.748107   -0.414857
C        2.689083   -1.989271    0.045485
H        3.644278    1.510071   -1.339763
H        5.331497   -0.302045   -1.277804
H        4.713937   -2.551200   -0.409371
H        2.409397   -2.977673    0.397757
S        0.079559   -1.324637    0.621526
S        0.881342    1.639156   -0.527519
C        0.267082   -1.143803    2.444892
H        0.616801   -0.144435    2.707385
H       -0.715908   -1.327400    2.884394
H        0.971471   -1.899622    2.798084
C        1.423777    2.724353    0.856884
H        2.459414    3.024538    0.687243
H        0.790735    3.614680    0.832575
H        1.328170    2.219331    1.819702
Ni      -1.203733    0.493951    0.057191
C       -2.769309   -0.654402    0.267301
C       -2.958094   -1.443385   -1.025178
H       -3.633167   -0.019944    0.486317
H       -2.606674   -1.311358    1.130750
H       -2.085334   -2.078671   -1.220443
H       -3.047319   -0.763530   -1.883365
C       -4.218427   -2.331571   -0.964986
H       -4.152348   -3.054898   -0.144895
H       -5.121392   -1.729900   -0.813645
H       -4.336253   -2.889385   -1.900167
C       -2.297885    2.260497    0.568152
C       -2.428489    2.056844   -0.780479
H       -1.540617    2.931244    0.965711
H       -3.059128    1.936448    1.270734
H       -1.779334    2.555989   -1.495132
H       -3.297164    1.553879   -1.193205

23
Ni-C-t_031, G=-1003.473784 a.u.
C        2.681919   -0.797440   -0.080837
H        3.710843   -0.962150   -0.371280
C        2.075925   -1.476108    0.882405
H        2.536095   -2.255959    1.477348
F        0.783895   -1.239274    1.218278
Cl       1.872388    0.458051   -1.002895
Ni      -0.466321    0.521665   -0.092962
C       -2.251973   -0.006423    0.159842
C       -1.917259   -1.113545   -0.797790
H       -2.974935    0.739383   -0.169371
H       -2.376504   -0.285854    1.209736
H       -0.823716   -0.989832   -1.138052
H       -2.451923   -0.990223   -1.745205
C       -2.015188   -2.542606   -0.243691
H       -1.419820   -2.654689    0.667309
H       -3.057077   -2.774940   -0.004943
H       -1.663932   -3.271491   -0.979556
C       -0.352974    2.089295    1.242837
C       -0.742109    2.582638    0.014042
H        0.693909    2.093131    1.540205
H       -1.078895    1.911898    2.032043
H       -0.010908    2.975690   -0.690241
H       -1.781865    2.810163   -0.201183

23
Ni-C-t_032, G=-941.712084 a.u.
C        2.475599   -1.379267   -0.179216
H        3.434676   -1.838487   -0.408384
C        1.615639   -2.088081    0.545719
H        1.680115   -3.080760    0.966185
F        0.371411   -1.505872    0.850706
S        2.162936    0.232843   -0.801826
Ni       0.042647    0.441294    0.094679
C       -1.833054    0.197065    0.480075
C       -2.331568   -0.657509   -0.680277
H       -2.402573    1.126313    0.586588
H       -1.839310   -0.343139    1.436713
H       -1.663780   -1.517606   -0.831533
H       -2.308816   -0.076155   -1.612433
C       -3.762969   -1.187727   -0.456789
H       -3.813618   -1.808779    0.444983
H       -4.472954   -0.361482   -0.334924
H       -4.092765   -1.796086   -1.307431
C        0.073202    2.253388    1.010928
C       -0.154774    2.411378   -0.353383
H        1.080035    2.332993    1.411931
H       -0.740652    2.300106    1.727940
H        0.661385    2.654213   -1.027100
H       -1.157982    2.584506   -0.733048

27
Ni-C-t_033, G=-981.364538 a.u.
C        1.879590    1.778312   -0.139422
H        2.783871    2.358919    0.015973
C        0.987562    2.195965   -1.031334
H        1.070563    3.080439   -1.652250
F       -0.171615    1.522597   -1.257619
S        1.632664    0.380003    0.931426
C        3.109560   -0.640938    0.544047
H        3.090694   -1.493078    1.227579
H        3.101984   -0.979678   -0.493404
H        4.006213   -0.050378    0.743560
Ni      -0.410947   -0.591087    0.070498
C       -2.288961   -0.781409   -0.126487
C       -2.351914    0.272707    0.933757
H       -2.663806   -1.771424    0.130094
H       -2.558274   -0.471963   -1.139722
H       -1.269973    0.562029    1.230832
H       -2.730067   -0.131845    1.878002
C       -3.024286    1.598123    0.545957
H       -2.585206    2.009428   -0.367476
H       -4.091084    1.431234    0.370573
H       -2.921735    2.338280    1.344750
C        0.145955   -1.924512   -1.410041
C        0.063669   -2.605886   -0.213573
H        1.093269   -1.530817   -1.771344
H       -0.660298   -1.970281   -2.136858
H        0.941323   -2.762002    0.408990
H       -0.806095   -3.206022    0.035091

27
Ni-C-t_034, G=-613.317758 a.u.
C       -2.290318   -1.476400    0.101786
H       -3.264062   -1.944438    0.262094
C       -1.137967   -2.276480   -0.390071
H       -1.253196   -3.346266   -0.603882
N       -2.047489   -0.237142    0.318508
O       -0.050033   -1.724948   -0.554567
C       -3.109844    0.622701    0.822580
H       -2.808370    1.004248    1.804681
H       -3.218256    1.482219    0.152775
H       -4.069372    0.103514    0.911634
Ni      -0.020712    0.260708   -0.165786
C        1.861369    0.263571   -0.514042
C        2.485268   -0.355926    0.728617
H        2.255956    1.258301   -0.734711
H        1.935429   -0.374421   -1.402537
H        2.005655   -1.313366    0.971333
H        2.352933    0.303479    1.596605
C        3.997031   -0.608454    0.520674
H        4.168984   -1.297484   -0.312603
H        4.526635    0.325760    0.307148
H        4.431824   -1.048421    1.424178
C       -0.284838    2.163142   -0.993799
C       -0.031150    2.278254    0.355425
H       -1.302681    2.137904   -1.376926
H        0.495497    2.306706   -1.734695
H       -0.841649    2.373096    1.073720
H        0.960005    2.526472    0.723154

31
Ni-C-t_035, G=-919.327767 a.u.
C       -2.000411    1.557277   -0.615811
H       -2.636936    2.133678   -1.283343
C       -0.885115    2.231574    0.021138
H       -0.906348    3.322875    0.085308
N        0.103038    1.581562    0.549421
C       -3.636371   -0.699980   -1.212212
H       -3.213208   -1.388612   -1.953603
H       -4.345096   -1.262807   -0.597155
H       -4.164371    0.102128   -1.734890
C        1.096998    2.348770    1.303438
H        1.197653    1.917410    2.304251
H        2.070148    2.287751    0.807629
H        0.809397    3.400977    1.394229
P       -2.279026   -0.036428   -0.148613
Ni       0.155021   -0.415016    0.432415
C        2.075871   -0.445300    0.154044
C        2.358647    0.046572   -1.258181
H        2.433619   -1.466328    0.308490
H        2.490318    0.193968    0.938811
H        2.006702    1.076652   -1.390373
H        1.816715   -0.566544   -1.991262
C        3.867855   -0.020402   -1.579533
H        4.447892    0.603532   -0.890866
H        4.244421   -1.046144   -1.505029
H        4.053728    0.335186   -2.598517
C        0.164240   -2.232847    1.501725
C        0.034609   -2.547688    0.173223
H       -0.710205   -2.121547    2.139561
H        1.125213   -2.272383    2.006024
H       -0.942089   -2.733960   -0.263652
H        0.888060   -2.847767   -0.426970

27
Ni-C-t_036, G=-936.283198 a.u.
C       -1.837164    2.065077    0.127475
H       -2.363048    3.012124    0.240215
C       -2.571608    0.912539   -0.380420
H       -3.618315    1.041317   -0.665967
N       -1.972412   -0.223238   -0.490015
C       -2.726982   -1.345432   -1.036832
H       -2.217744   -1.703739   -1.938709
H       -2.735806   -2.164896   -0.310082
H       -3.758358   -1.076813   -1.286662
S       -0.249577    1.950956    0.524919
Ni       0.036004   -0.287026    0.162395
C        1.927291   -0.054031    0.528042
C        2.500080    0.295424   -0.842191
H        2.341732   -0.983027    0.927459
H        2.078071    0.737199    1.269547
H        2.082622    1.240309   -1.214741
H        2.243520   -0.477436   -1.580929
C        4.040330    0.426593   -0.784767
H        4.340369    1.214255   -0.086139
H        4.504117   -0.511426   -0.462432
H        4.432586    0.679383   -1.775238
C       -0.081791   -2.072503    1.361579
C        0.266062   -2.433215    0.086781
H       -1.119635   -2.074274    1.686862
H        0.661379   -1.944257    2.142402
H       -0.478451   -2.763222   -0.631113
H        1.301663   -2.608108   -0.188127

27
Ni-C-t_037, G=-998.488911 a.u.
C        2.060136   -1.882634    0.016308
H        2.584610   -2.824458    0.042445
C        2.314688   -0.813411   -0.772196
H        3.203804   -0.890128   -1.405899
N        1.547845    0.307237   -0.864048
C        2.105858    1.353778   -1.712527
H        1.327652    2.071699   -1.985891
H        2.918659    1.911050   -1.216317
H        2.516224    0.943635   -2.647641
Cl       0.632365   -1.802887    1.056408
Ni      -0.040401    0.462275    0.216927
C       -1.946125    0.121008    0.332893
C       -2.307498   -0.506219   -1.010630
H       -2.513077    1.041943    0.513323
H       -2.119031   -0.565999    1.171264
H       -1.689852   -1.395976   -1.191258
H       -2.084328    0.196768   -1.825721
C       -3.794460   -0.908064   -1.094711
H       -4.046402   -1.641891   -0.320120
H       -4.446364   -0.037504   -0.954959
H       -4.027147   -1.352278   -2.070280
C       -0.176989    1.734201    1.791760
C       -0.157784    2.439630    0.588265
H        0.742522    1.578510    2.352145
H       -1.100164    1.580324    2.341461
H        0.766748    2.870284    0.215369
H       -1.074721    2.839015    0.162551

27
Ni-C-t_038, G=-638.125606 a.u.
C       -1.959343   -1.558005   -1.207357
H       -2.478322   -2.218789   -1.887815
C       -1.467253   -1.866174    0.004318
H       -1.602016   -2.899866    0.330494
N       -0.842976   -0.987668    0.864733
C       -0.273629   -1.625367    2.045419
H        0.079430   -0.864834    2.746874
H       -1.031108   -2.232705    2.564166
H        0.575215   -2.287256    1.806347
F       -1.824033   -0.283702   -1.694536
Ni      -0.302966    0.674673    0.263575
C        1.454095    0.424503   -0.490056
C        2.235070   -0.820463   -0.099094
H        2.022798    1.336402   -0.264118
H        1.199159    0.422648   -1.560659
H        1.657857   -1.717398   -0.353662
H        2.388973   -0.846219    0.988073
C        3.607830   -0.888091   -0.794185
H        3.497675   -0.901068   -1.885398
H        4.227946   -0.021392   -0.533691
H        4.155385   -1.792555   -0.500874
C       -0.466273    2.637773   -0.451450
C       -0.212459    2.631964    0.901583
H       -1.484806    2.686049   -0.830969
H        0.322905    2.810166   -1.176501
H       -1.025011    2.684079    1.624695
H        0.785870    2.802068    1.295553

35
Ni-C-t_039, G=-672.790376 a.u.
C        1.119795    2.161388   -0.041049
H        1.205833    3.250654   -0.079893
C        2.206882    1.434141    0.300553
H        3.164777    1.856765    0.592171
N       -0.085027    1.607860   -0.344688
N        2.035112   -0.006008    0.398749
C       -1.141792    2.516251   -0.744800
H       -2.040649    2.411271   -0.122115
H       -0.811240    3.560464   -0.655019
H       -1.451043    2.361773   -1.789807
C        2.100215   -0.408662    1.826495
H        2.004994   -1.494215    1.934124
H        3.058884   -0.101952    2.271240
H        1.288379    0.079770    2.369785
C        3.094405   -0.697963   -0.360665
H        4.091327   -0.441872    0.030648
H        2.971366   -1.784917   -0.292852
H        3.043772   -0.389044   -1.407054
Ni      -0.045224   -0.285768   -0.293085
C       -1.980798   -0.394497   -0.476382
C       -2.628403   -0.197613    0.894714
H       -2.258997   -1.373258   -0.887470
H       -2.300393    0.368282   -1.191122
H       -2.311446    0.759012    1.328410
H       -2.280304   -0.976226    1.589151
C       -4.166804   -0.241196    0.838541
H       -4.558501    0.552063    0.190128
H       -4.521528   -1.199649    0.439488
H       -4.606577   -0.108956    1.835141
C        0.232339   -2.010084   -1.385810
C        0.047566   -2.371986   -0.065329
H        1.228928   -1.927776   -1.809800
H       -0.579823   -2.041358   -2.104842
H        0.895915   -2.606131    0.569533
H       -0.918447   -2.704849    0.300497

31
Ni-C-t_040, G=-653.370662 a.u.
C       -1.486872    2.153960    0.134500
H       -1.681775    3.205028    0.296811
C       -2.317205    1.216457   -0.366277
H       -3.343669    1.500196   -0.608157
N       -1.897622   -0.062451   -0.591731
C       -2.931686   -1.012610   -0.953151
H       -2.578434   -1.713294   -1.720441
H       -3.283143   -1.616500   -0.095852
H       -3.816379   -0.506619   -1.366082
O       -0.207532    1.688311    0.506554
C        0.811826    2.681715    0.361603
H        0.561427    3.547407    0.986657
H        1.750507    2.249370    0.704067
H        0.898926    2.997726   -0.684550
Ni      -0.134139   -0.383313    0.147743
C        1.787886   -0.470093    0.477276
C        2.526319   -0.229508   -0.840901
H        2.104674   -1.423329    0.920161
H        2.006448    0.311304    1.219435
H        2.171974    0.696258   -1.318112
H        2.288656   -1.037577   -1.547925
C        4.056595   -0.145289   -0.684266
H        4.339713    0.680039   -0.018979
H        4.456789   -1.069489   -0.249849
H        4.551739    0.015741   -1.650377
C       -0.551860   -1.936903    1.392422
C       -0.236525   -2.414766    0.123782
H       -1.586789   -1.784696    1.687209
H        0.181285   -1.940810    2.193698
H       -1.019689   -2.681486   -0.577245
H        0.746379   -2.823607   -0.087510

35
Ni-C-t_041, G=-959.431491 a.u.
C       -2.580669    0.525653   -0.679421
H       -3.615589    0.492311   -1.041376
C       -2.007135    1.762009   -0.453772
H       -2.544278    2.687429   -0.629879
N       -1.961828   -0.650477   -0.490574
C       -2.719644   -1.846141   -0.810480
H       -2.753021   -2.553156    0.032426
H       -3.762814   -1.608036   -1.063604
H       -2.297418   -2.390003   -1.670608
C       -0.194013    2.384079    1.812373
H        0.836121    2.306862    2.176110
H       -0.488238    3.439826    1.796102
H       -0.852297    1.846330    2.500273
C        0.751349    2.737927   -0.874148
H        0.408850    3.776841   -0.805305
H        1.784771    2.683658   -0.516711
H        0.721495    2.428270   -1.922243
P       -0.350273    1.636352    0.123446
Ni      -0.066566   -0.580593    0.148831
C        1.855886   -0.326422    0.489681
C        2.610066   -0.446704   -0.841344
H        2.186945   -1.114326    1.182030
H        2.114438    0.625300    0.972751
H        2.284844    0.343611   -1.531480
H        2.358832   -1.394692   -1.339130
C        4.139455   -0.367711   -0.684793
H        4.439346    0.585633   -0.231879
H        4.510637   -1.170683   -0.035821
H        4.649318   -0.455057   -1.652772
C       -0.239576   -2.301593    1.436146
C        0.206542   -2.759370    0.229227
H       -1.297738   -2.280399    1.678423
H        0.446802   -2.096800    2.251963
H       -0.477466   -3.134644   -0.524009
H        1.263631   -2.923981    0.048992

31
Ni-C-t_042, G=-976.369996 a.u.
C        2.007466    1.910301   -0.059458
H        2.541683    2.846522   -0.155295
C        2.549135    0.757613    0.439634
H        3.588320    0.793992    0.784437
N        1.893656   -0.416014    0.541659
C        2.661990   -1.543239    1.040633
H        2.184613   -2.008719    1.914736
H        2.789135   -2.332352    0.281065
H        3.671388   -1.238689    1.350725
S        0.394407    1.759674   -0.736235
C       -0.642811    2.807666    0.371209
H       -0.349078    3.851034    0.232109
H       -1.688429    2.685030    0.077621
H       -0.500357    2.514429    1.412736
Ni       0.062777   -0.467037   -0.195109
C       -1.862477   -0.292726   -0.558017
C       -2.589503   -0.219166    0.787980
H       -2.222181   -1.150935   -1.141268
H       -2.067119    0.601975   -1.159917
H       -2.184328    0.600875    1.397987
H       -2.408635   -1.136156    1.366765
C       -4.110356   -0.018533    0.647650
H       -4.336995    0.913907    0.116071
H       -4.563296   -0.839772    0.078946
H       -4.601513    0.024421    1.628006
C        0.274375   -2.227318   -1.293463
C       -0.183116   -2.555392   -0.035312
H        1.335261   -2.240784   -1.526635
H       -0.403094   -2.144626   -2.137827
H        0.498574   -2.872894    0.745547
H       -1.236039   -2.748144    0.140253

31
Ni-C-t_043, G=-1038.150620 a.u.
C        0.887354    2.358266   -0.327551
H        0.938348    3.436387   -0.412522
C        1.640568    1.641895    0.499614
H        2.355645    2.166612    1.133918
N        1.640949    0.195335    0.589925
C        1.809149   -0.195247    2.021624
H        1.807095   -1.283800    2.102789
H        2.757239    0.185964    2.423655
H        0.984630    0.209327    2.612497
C        2.809884   -0.307290   -0.198427
H        2.862154   -1.395207   -0.114368
H        2.689510   -0.025008   -1.245582
H        3.747284    0.117158    0.182250
Cl      -0.279638    1.622880   -1.408463
Ni      -0.240133   -0.617666   -0.101033
C       -2.123068   -0.882179   -0.180290
C       -2.215894   -0.063466    1.083096
H       -2.457282   -1.916585   -0.113142
H       -2.491296   -0.396784   -1.088155
H       -1.200552    0.408012    1.291765
H       -2.386978   -0.706625    1.952058
C       -3.211712    1.109303    1.040081
H       -3.004382    1.774181    0.195960
H       -4.230414    0.725929    0.930095
H       -3.165060    1.695661    1.962627
C        0.183032   -2.128899   -1.432163
C        0.199716   -2.636269   -0.143071
H        1.101783   -1.827610   -1.928972
H       -0.682303   -2.262411   -2.074879
H        1.134707   -2.752142    0.399212
H       -0.643378   -3.191389    0.256635

31
Ni-C-t_044, G=-677.789381 a.u.
C        0.569268    2.188577   -1.010370
H        0.456822    3.163433   -1.467070
C        1.503781    1.812895   -0.149018
H        2.262940    2.532528    0.154744
N        1.605124    0.467759    0.384624
C        1.767636    0.542256    1.868203
H        1.831842   -0.469928    2.274363
H        2.682019    1.088623    2.135064
H        0.908949    1.053225    2.308315
C        2.820909   -0.169266   -0.205668
H        2.931497   -1.180876    0.192057
H        2.720884   -0.209136   -1.291473
H        3.721488    0.404568    0.047370
F       -0.393606    1.307786   -1.418572
Ni      -0.223842   -0.571141   -0.035937
C       -2.087616   -0.887079   -0.120916
C       -2.239887    0.206332    0.905444
H       -2.428791   -1.880525    0.167410
H       -2.392070   -0.626819   -1.139554
H       -1.215581    0.671821    1.099434
H       -2.510671   -0.207909    1.881699
C       -3.153187    1.375859    0.501834
H       -2.835022    1.808965   -0.451145
H       -4.182103    1.021652    0.389543
H       -3.144570    2.162218    1.262600
C        0.273624   -2.241680   -1.120248
C        0.290821   -2.544043    0.231886
H        1.187637   -1.984686   -1.649384
H       -0.575771   -2.509781   -1.741882
H        1.219127   -2.527743    0.798157
H       -0.536568   -3.065177    0.703897

31
Ni-C-t_045, G=-653.406545 a.u.
C        0.929777    2.205439   -0.441293
H        0.927066    3.277763   -0.664214
C        2.068603    1.595094   -0.060995
H        3.024736    2.097162    0.070311
O       -0.230201    1.594669   -0.572928
N        1.993183    0.174066    0.253500
C        2.257139   -0.025171    1.697839
H        1.484407    0.485564    2.276667
H        2.252299   -1.091560    1.947859
H        3.238402    0.387396    1.977505
C        2.987677   -0.575043   -0.540776
H        2.770881   -0.444180   -1.603403
H        4.007880   -0.211183   -0.343373
H        2.952965   -1.641047   -0.288588
Ni      -0.124289   -0.239925   -0.234867
C       -2.041990   -0.242723   -0.535364
C       -2.751505    0.417835    0.641505
H       -2.414201   -1.261161   -0.705623
H       -2.146903    0.343826   -1.453517
H       -2.331144    1.417171    0.795759
H       -2.571023   -0.151970    1.565817
C       -4.271920    0.530380    0.423250
H       -4.494829    1.127506   -0.469038
H       -4.730172   -0.457181    0.285689
H       -4.760757    1.010512    1.280278
C        0.058730   -2.208886   -0.829970
C       -0.175613   -2.174980    0.529570
H        1.065957   -2.310607   -1.222686
H       -0.741798   -2.383593   -1.541326
H        0.641830   -2.262171    1.238818
H       -1.171563   -2.321824    0.935673

35
Ni-C-t_046, G=-693.053423 a.u.
C        1.085883    2.230705   -0.021589
H        1.141813    3.312297   -0.082092
C        2.094402    1.458995    0.365855
H        3.047257    1.894148    0.660294
O       -0.134496    1.671839   -0.343370
N        1.949851    0.020152    0.444847
C        2.049764   -0.389394    1.878757
H        1.233585    0.065187    2.445024
H        1.983151   -1.476740    1.957907
H        3.005431   -0.065258    2.311307
C       -1.053333    2.571553   -1.015944
H       -1.092827    3.516688   -0.468769
H       -0.722466    2.733493   -2.045206
H       -2.032665    2.101162   -0.999127
C        3.050810   -0.611088   -0.332602
H        2.965397   -1.699264   -0.280959
H        2.991559   -0.288231   -1.374030
H        4.029828   -0.322553    0.072366
Ni      -0.064838   -0.415318   -0.234166
C       -1.972612   -0.576797   -0.416641
C       -2.519911   -0.145790    0.940327
H       -2.296827   -1.587169   -0.677901
H       -2.243575    0.092025   -1.241742
H       -2.147760    0.848793    1.220154
H       -2.179672   -0.840375    1.720849
C       -4.064986   -0.119090    0.947914
H       -4.452928    0.589014    0.207371
H       -4.476283   -1.107303    0.717460
H       -4.435013    0.182218    1.933470
C        0.207648   -2.009722   -1.512981
C        0.143519   -2.470887   -0.209638
H        1.164663   -1.817706   -1.991668
H       -0.650496   -2.057616   -2.175742
H        1.049848   -2.684105    0.348818
H       -0.766662   -2.906494    0.191159

39
Ni-C-t_047, G=-999.095843 a.u.
C        1.144241    2.243946    0.054215
H        1.221603    3.331955    0.006350
C        2.179789    1.485103    0.409457
H        3.127349    1.959131    0.659430
N       -0.178803    1.733127   -0.302272
P        1.959015   -0.312891    0.444708
C       -1.152157    2.428254    0.594271
H       -1.060778    3.516939    0.486684
H       -2.168925    2.137356    0.333580
H       -0.948205    2.155298    1.631176
C       -0.437234    2.144940   -1.719678
H       -1.448689    1.853967   -2.004389
H       -0.334106    3.232780   -1.830589
H        0.281385    1.649550   -2.375384
C        2.353845   -0.809782    2.181365
H        2.314762   -1.900742    2.266271
H        3.352760   -0.471064    2.475174
H        1.616262   -0.384897    2.868058
C        3.392771   -0.976397   -0.514638
H        4.344014   -0.644001   -0.086189
H        3.371326   -2.071260   -0.500314
H        3.338032   -0.641572   -1.554687
Ni      -0.300011   -0.411975   -0.307649
C       -2.242652   -0.435192   -0.435847
C       -2.677913   -0.651937    1.012695
H       -2.608179   -1.234916   -1.086246
H       -2.596044    0.516263   -0.843976
H       -2.177292    0.055331    1.690284
H       -2.388696   -1.655404    1.350433
C       -4.204138   -0.492300    1.189643
H       -4.532232    0.516701    0.915648
H       -4.746814   -1.204536    0.559189
H       -4.491088   -0.671651    2.231315
C       -0.151102   -1.866543   -1.821885
C       -0.271156   -2.524342   -0.617781
H        0.826130   -1.673236   -2.258312
H       -1.001567   -1.727670   -2.480750
H        0.599560   -2.910566   -0.097331
H       -1.229612   -2.911485   -0.286874

31
Ni-C-t_048, G=-976.385574 a.u.
C        1.675101    2.140136   -0.217610
H        2.088654    3.141534   -0.324777
C        2.464285    1.147636    0.204994
H        3.513215    1.289503    0.467780
N        1.930662   -0.191157    0.423111
C        1.840133   -0.416574    1.891446
H        1.478697   -1.427152    2.100576
H        2.824277   -0.292548    2.367512
H        1.145095    0.310099    2.317169
C        2.855004   -1.176564   -0.176127
H        2.492679   -2.193654   -0.000371
H        2.924709   -0.995349   -1.251101
H        3.862045   -1.091633    0.260215
S       -0.020371    1.939349   -0.610829
Ni      -0.153227   -0.257095   -0.294223
C       -2.087973   -0.048137   -0.529297
C       -2.729292    0.256671    0.824600
H       -2.483521   -0.984910   -0.942800
H       -2.290353    0.746878   -1.253971
H       -2.349632    1.212268    1.203992
H       -2.443530   -0.506337    1.564606
C       -4.266380    0.313631    0.746495
H       -4.593275    1.090937    0.045659
H       -4.683381   -0.641116    0.402206
H       -4.705264    0.538043    1.726691
C       -0.127400   -2.090448   -1.287913
C       -0.393514   -2.349007    0.038220
H        0.877616   -2.186843   -1.688247
H       -0.919305   -2.012170   -2.025018
H        0.392105   -2.676209    0.712572
H       -1.408955   -2.478228    0.398207

35
Ni-C-t_049, G=-1016.040508 a.u.
C       -1.815932    1.874546   -0.535410
H       -2.292074    2.834359   -0.713823
C       -2.473763    0.726711   -0.678455
H       -3.523522    0.723741   -0.976723
N       -1.866894   -0.576614   -0.487517
C       -1.718574   -1.224384   -1.829430
H       -1.313276   -2.230443   -1.702037
H       -2.687041   -1.297761   -2.341672
H       -1.035401   -0.634851   -2.444784
C       -2.791802   -1.386661    0.353147
H       -2.378868   -2.386376    0.499280
H       -2.922184   -0.901217    1.322660
H       -3.773777   -1.487342   -0.128097
S       -0.074912    1.879795   -0.177150
C       -0.037864    2.754639    1.441400
H       -0.655023    2.237975    2.177336
H        1.004449    2.775248    1.765831
H       -0.388312    3.778188    1.290818
Ni       0.188586   -0.359952    0.267471
C        2.107257   -0.050756    0.421301
C        2.642713   -0.216902   -0.998989
H        2.546123   -0.777586    1.110536
H        2.305094    0.949961    0.820775
H        2.190631    0.522581   -1.672628
H        2.382283   -1.207804   -1.396944
C        4.177881   -0.057453   -1.046715
H        4.481275    0.934406   -0.694877
H        4.673079   -0.806332   -0.419294
H        4.541427   -0.179680   -2.072472
C        0.189625   -1.702519    1.902757
C        0.469528   -2.414770    0.762244
H       -0.822259   -1.644681    2.295257
H        0.975884   -1.355599    2.565478
H       -0.306307   -2.965127    0.238511
H        1.489827   -2.658139    0.483584

27
Ni-C-t_050, G=-899.917289 a.u.
C        0.953686    2.233684   -0.423171
H        0.889018    3.309296   -0.633278
C        2.249768    1.658865   -0.107210
H        3.119559    2.310925   -0.110587
O       -0.104721    1.578056   -0.471333
P        2.258856    0.014827    0.251062
C        3.998227   -0.481347    0.592024
H        4.689129    0.362269    0.523201
H        4.054512   -0.923268    1.593730
H        4.294835   -1.257541   -0.123614
Ni      -0.293491   -0.375103   -0.186269
C       -2.180728   -0.132392   -0.492641
C       -2.750164    0.528288    0.749688
H       -2.653522   -1.088308   -0.729268
H       -2.164428    0.519229   -1.372488
H       -2.193359    1.441071    0.990481
H       -2.674170   -0.142017    1.615631
C       -4.237391    0.896187    0.533613
H       -4.352688    1.597386   -0.299285
H       -4.839500    0.007127    0.318958
H       -4.638304    1.368978    1.436249
C       -0.284734   -2.357728   -0.869967
C       -0.535223   -2.345761    0.482235
H        0.724701   -2.484430   -1.254776
H       -1.085294   -2.454440   -1.597183
H        0.267194   -2.472756    1.205117
H       -1.545657   -2.436270    0.869944

23
Ni-C-t_051, G=-916.860089 a.u.
C        1.474098   -2.065907    0.427949
H        1.605300   -3.117825    0.710196
C        2.634166   -1.301657   -0.089003
H        3.603547   -1.797213   -0.135246
O        0.366271   -1.537767    0.553091
S        2.439229    0.245861   -0.569690
Ni       0.005102    0.371582    0.100370
C       -1.837267    0.081935    0.565555
C       -2.396307   -0.650448   -0.641844
H       -2.356504    1.016524    0.786412
H       -1.755798   -0.536822    1.465158
H       -1.783070   -1.526362   -0.890165
H       -2.409461    0.003794   -1.522894
C       -3.841027   -1.134883   -0.358879
H       -3.864802   -1.825515    0.489887
H       -4.502435   -0.291727   -0.136105
H       -4.233854   -1.656026   -1.237885
C        0.001846    2.349024    0.850038
C       -0.326019    2.360932   -0.485893
H        1.028586    2.494680    1.179529
H       -0.757411    2.398803    1.624560
H        0.428413    2.538590   -1.249275
H       -1.360123    2.429204   -0.811768

23
Ni-C-t_052, G=-979.108046 a.u.
C        2.539710   -1.488967   -0.124857
H        3.503944   -1.947747   -0.275899
C        1.376278   -2.075639    0.215816
H        1.394511   -3.161725    0.362314
O        0.210420   -1.502961    0.398482
Cl       2.514324    0.274253   -0.362440
Ni       0.028505    0.340976    0.177149
C       -1.842105    0.094637    0.560964
C       -2.533663   -0.612604   -0.594620
H       -2.296016    1.066276    0.787231
H       -1.801623   -0.522510    1.463501
H       -2.003899   -1.545707   -0.810729
H       -2.487038    0.002933   -1.504267
C       -4.010023   -0.919927   -0.277740
H       -4.095461   -1.566282    0.603621
H       -4.575994   -0.002243   -0.075499
H       -4.491173   -1.432666   -1.119328
C        0.062418    2.350159    0.664845
C       -0.255585    2.208155   -0.671040
H        1.085014    2.540131    0.980861
H       -0.703042    2.509439    1.418028
H        0.507748    2.287450   -1.440973
H       -1.284174    2.251814   -1.015619

23
Ni-C-t_053, G=-618.739227 a.u.
C       -2.677782   -1.165117    0.259524
H       -3.710141   -1.371954    0.489275
C       -1.656281   -1.954165   -0.099104
H       -1.832696   -3.028794   -0.198111
O       -0.427403   -1.531457   -0.350893
F       -2.363147    0.210871    0.363334
Ni      -0.249118    0.305690   -0.144804
C        1.606072    0.122920   -0.585241
C        2.356352   -0.575411    0.539979
H        2.019153    1.113066   -0.811674
H        1.565287   -0.484025   -1.495336
H        1.863546   -1.528121    0.759208
H        2.314841    0.026776    1.458847
C        3.832162   -0.829073    0.178235
H        3.914035   -1.461018   -0.713946
H        4.361089    0.109705   -0.027774
H        4.354585   -1.335779    0.998685
C       -0.423166    2.309559   -0.580219
C       -0.065488    2.153989    0.743993
H       -1.467708    2.413151   -0.865284
H        0.307977    2.555618   -1.344232
H       -0.820997    2.137943    1.526335
H        0.962660    2.271723    1.072651

27
Ni-C-t_054, G=-633.992032 a.u.
C       -1.190166   -2.177793   -0.208854
H       -1.235918   -3.264666   -0.317553
C       -2.323417   -1.472036   -0.058313
H       -3.342340   -1.838862   -0.067640
O        0.016832   -1.634818   -0.256164
O       -2.164339   -0.065221   -0.024450
C       -3.028202    0.578976    0.912005
H       -4.072108    0.329767    0.685622
H       -2.797309    0.271307    1.939400
H       -2.893224    1.657212    0.799924
Ni      -0.033064    0.221925   -0.229817
C        1.868000    0.171702   -0.540261
C        2.606944   -0.362728    0.679266
H        2.221562    1.168710   -0.831532
H        1.943109   -0.509877   -1.393744
H        2.173098   -1.327395    0.961856
H        2.469851    0.313583    1.535872
C        4.115311   -0.533068    0.419409
H        4.293684   -1.234841   -0.404061
H        4.586172    0.421167    0.151478
H        4.627032   -0.921373    1.308709
C       -0.288784    2.169456   -0.855194
C        0.024211    2.157438    0.489877
H       -1.321469    2.206923   -1.192366
H        0.464343    2.367773   -1.611462
H       -0.749621    2.210531    1.251368
H        1.035597    2.344780    0.836308

31
Ni-C-t_055, G=-940.040962 a.u.
C        0.628660    2.320686   -0.312043
H        0.452544    3.395794   -0.450688
C        1.892106    1.874786   -0.043061
H        2.730114    2.560976    0.037446
O       -0.449772    1.592655   -0.432471
C        2.793962   -0.239699    1.787769
H        2.147927    0.132511    2.588461
H        2.935525   -1.318177    1.925190
H        3.770108    0.251933    1.868999
C        3.292517   -0.515132   -1.024057
H        2.969904   -0.323359   -2.051774
H        4.253437   -0.014414   -0.859861
H        3.437734   -1.594654   -0.898336
P        1.994708    0.111900    0.147962
Ni      -0.369728   -0.292895   -0.225959
C       -2.296233   -0.240542   -0.541830
C       -3.021969    0.396844    0.637042
H       -2.685022   -1.244011   -0.760837
H       -2.362076    0.382003   -1.441205
H       -2.566665    1.369892    0.850761
H       -2.897464   -0.219132    1.540906
C       -4.528099    0.586280    0.377060
H       -4.695349    1.231997   -0.493376
H       -5.022890   -0.372994    0.179072
H       -5.025025    1.048441    1.239554
C       -0.230358   -2.313787   -0.735760
C       -0.517595   -2.202664    0.606921
H        0.788231   -2.457946   -1.083579
H       -1.012423   -2.495878   -1.466081
H        0.267685   -2.254028    1.355868
H       -1.534288   -2.298254    0.974427

27
Ni-C-t_056, G=-956.988515 a.u.
C       -2.294263   -1.580498   -0.288107
H       -3.232753   -2.119313   -0.337025
C       -1.081656   -2.166852   -0.475117
H       -1.044668   -3.248985   -0.654274
O        0.083387   -1.575954   -0.472718
S       -2.316714    0.170361   -0.073762
C       -2.561376    0.371172    1.744639
H       -1.764392   -0.133095    2.295208
H       -2.560441    1.441528    1.973102
H       -3.530468   -0.049622    2.022653
Ni       0.149898    0.298249   -0.329022
C        2.071597    0.102636   -0.483257
C        2.642000   -0.515568    0.786625
H        2.538504    1.068571   -0.712357
H        2.165867   -0.567764   -1.343679
H        2.110824   -1.449348    0.999260
H        2.474938    0.151735    1.645344
C        4.151221   -0.801740    0.671164
H        4.354866   -1.497947   -0.151014
H        4.718686    0.117173    0.478011
H        4.539721   -1.248420    1.594811
C        0.159766    2.256599   -1.019968
C        0.322916    2.259809    0.349144
H       -0.819916    2.397944   -1.467708
H        1.008039    2.340522   -1.691939
H       -0.522416    2.422435    1.012285
H        1.305573    2.352129    0.801146

27
Ni-C-t_057, G=-1018.737121 a.u.
C       -1.881723   -2.117950    0.036759
H       -2.246542   -3.134772    0.055205
C       -2.575799   -1.045367    0.400950
H       -3.599213   -1.132124    0.752894
O       -2.044439    0.217965    0.365151
C       -3.001776    1.267230    0.674054
H       -3.347828    1.155970    1.704905
H       -2.481239    2.215180    0.557901
H       -3.839597    1.218122   -0.025877
Cl      -0.227260   -1.947560   -0.528668
Ni       0.108992    0.399296   -0.195783
C        1.998840    0.200703   -0.491727
C        2.601813   -0.295726    0.813417
H        2.442374    1.138880   -0.832366
H        2.041419   -0.529438   -1.309669
H        2.090622   -1.198929    1.168489
H        2.494806    0.463063    1.598882
C        4.103972   -0.616853    0.629472
H        4.252394   -1.401162   -0.119912
H        4.662357    0.269980    0.312566
H        4.527033   -0.965981    1.576937
C       -0.000278    2.264999   -1.056471
C        0.338592    2.390544    0.278560
H       -1.034367    2.330907   -1.389098
H        0.749605    2.326235   -1.839789
H       -0.412001    2.578165    1.042897
H        1.365475    2.564942    0.584025

27
Ni-C-t_058, G=-658.375117 a.u.
C       -1.410530   -1.869242   -1.104675
H       -1.709553   -2.686869   -1.745536
C       -2.168995   -1.246230   -0.211230
H       -3.200922   -1.528383   -0.032560
O       -1.687817   -0.165444    0.505432
C       -2.314808    0.030599    1.801002
H       -2.083483   -0.811402    2.458963
H       -1.904054    0.954596    2.206341
H       -3.395589    0.130384    1.668425
F       -0.118867   -1.464191   -1.298322
Ni       0.240915    0.539642    0.018943
C        2.112521    0.637459   -0.087452
C        2.110113   -0.454581    0.949128
H        2.536838    1.597218    0.206304
H        2.404204    0.342251   -1.099593
H        1.021572   -0.701903    1.220436
H        2.502031   -0.090264    1.904294
C        2.741396   -1.789152    0.525864
H        2.282930   -2.167519   -0.392565
H        3.811562   -1.651177    0.345525
H        2.622486   -2.544386    1.308245
C       -0.258057    1.966849   -1.369413
C       -0.157547    2.565937   -0.128114
H       -1.219859    1.626420   -1.747299
H        0.549651    2.035506   -2.093131
H       -1.039695    2.706145    0.493517
H        0.724045    3.130847    0.159013

35
Ni-C-t_059, G=-979.689551 a.u.
C        0.483653    2.335392   -0.603198
H        0.363911    3.374735   -0.904821
C        1.608353    1.864828   -0.050096
H        2.427425    2.559489    0.119516
O       -0.618338    1.551311   -0.815634
C        2.355015    0.132494    2.152872
H        1.601606    0.586860    2.802438
H        2.530111   -0.894410    2.489494
H        3.289115    0.696529    2.243658
C       -1.580815    2.096769   -1.744954
H       -1.903340    3.088313   -1.412305
H       -1.146920    2.155112   -2.747511
H       -2.431045    1.416994   -1.748171
C        3.227195   -0.494305   -0.527338
H        3.454504   -1.523025   -0.227988
H        3.027523   -0.477778   -1.602630
H        4.104975    0.127521   -0.323651
P        1.755404    0.119445    0.405651
Ni      -0.395214   -0.713021   -0.085587
C       -2.275332   -1.043378    0.126832
C       -2.059639   -0.479666    1.495405
H       -2.558070   -2.092902    0.062332
H       -2.835260   -0.419041   -0.572744
H       -0.950704   -0.150413    1.587889
H       -2.126596   -1.257064    2.262970
C       -2.869037    0.771805    1.864887
H       -2.730907    1.562640    1.121508
H       -3.934053    0.525468    1.911876
H       -2.566781    1.163062    2.840992
C       -0.246510   -1.796222   -1.842720
C        0.075124   -2.625855   -0.783975
H        0.530394   -1.293043   -2.413339
H       -1.230721   -1.833015   -2.300265
H        1.108949   -2.801575   -0.502705
H       -0.650530   -3.323210   -0.376083

27
Ni-C-t_060, G=-956.975671 a.u.
C       -1.856075   -2.067932   -0.005472
H       -2.284780   -3.066445   -0.021444
C       -2.665141   -1.021248    0.161849
H       -3.742755   -1.059192    0.283327
O       -2.124749    0.271070    0.109513
C       -2.916884    1.246343    0.791615
H       -2.887904    1.085076    1.875701
H       -2.514048    2.229751    0.549209
H       -3.954509    1.194945    0.441440
S       -0.121342   -1.932642   -0.246732
Ni       0.030302    0.278828   -0.231776
C        1.940282    0.059202   -0.544100
C        2.706849   -0.267300    0.735033
H        2.286792    1.004021   -0.981865
H        2.057564   -0.726310   -1.296685
H        2.348099   -1.216494    1.147881
H        2.513267    0.494690    1.503724
C        4.225098   -0.354958    0.493554
H        4.461384   -1.134710   -0.240265
H        4.624699    0.592984    0.111756
H        4.758420   -0.594376    1.421724
C       -0.068571    2.230651   -0.976632
C        0.294412    2.285539    0.351174
H       -1.103628    2.342585   -1.288806
H        0.669389    2.288370   -1.770319
H       -0.434111    2.464811    1.136871
H        1.333317    2.385055    0.646955

31
Ni-C-t_061, G=-996.628974 a.u.
C        1.931028    1.942881   -0.091914
H        2.373344    2.930759   -0.156648
C        2.638840    0.897470    0.336535
H        3.674044    0.981025    0.654534
O        2.103527   -0.366139    0.387639
C        3.001123   -1.373170    0.922694
H        3.149473   -1.205916    1.992839
H        2.531231   -2.339868    0.756116
H        3.954497   -1.336678    0.389511
S        0.285854    1.728626   -0.717915
C       -0.681753    2.837218    0.385067
H       -0.344772    3.862095    0.215194
H       -1.728411    2.752108    0.086421
H       -0.555132    2.558232    1.431608
Ni      -0.029301   -0.510097   -0.229599
C       -1.933828   -0.370885   -0.550590
C       -2.623382   -0.190024    0.796803
H       -2.258115   -1.280062   -1.064422
H       -2.092284    0.474937   -1.227768
H       -2.202028    0.662300    1.345283
H       -2.468323   -1.070844    1.431663
C       -4.140984    0.036635    0.620004
H       -4.343364    0.936998    0.029429
H       -4.609620   -0.812048    0.110762
H       -4.622637    0.154917    1.596279
C        0.197850   -2.415883   -1.100589
C       -0.223280   -2.580788    0.196101
H        1.253743   -2.421946   -1.363155
H       -0.495973   -2.464676   -1.934552
H        0.474793   -2.753131    1.010988
H       -1.265596   -2.775120    0.425558

27
Ni-C-t_062, G=-1222.883513 a.u.
C       -1.624591    2.218775    0.324294
H       -1.979488    3.226167    0.543839
C       -2.576534    1.248409   -0.116915
H       -3.622404    1.538714   -0.191412
S        0.004136    1.946637    0.546579
P       -1.992451   -0.285729   -0.533576
C       -3.419092   -1.356382   -0.981830
H       -4.347032   -0.783339   -1.053048
H       -3.218611   -1.848270   -1.939945
H       -3.538699   -2.140918   -0.224412
Ni       0.301209   -0.315824    0.191365
C        2.201901    0.019932    0.478340
C        2.614113    0.278308   -0.962676
H        2.648315   -0.885152    0.895622
H        2.380277    0.859770    1.153804
H        2.210490    1.232051   -1.322037
H        2.231272   -0.508892   -1.631319
C        4.158711    0.307277   -1.095154
H        4.587452    1.096680   -0.470202
H        4.599940   -0.648358   -0.794634
H        4.436498    0.502402   -2.135948
C        0.321937   -1.978045    1.571002
C        0.534899   -2.468369    0.308201
H       -0.673884   -1.959427    2.008043
H        1.140699   -1.770848    2.252025
H       -0.274991   -2.889841   -0.279845
H        1.538847   -2.657332   -0.061959

31
Ni-C-t_063, G=-1324.790183 a.u.
C        1.205831    2.246156   -0.996631
H        1.437024    3.203440   -1.450703
C        2.043405    1.541650   -0.237877
H        3.030294    1.972247   -0.066821
P        1.649235   -0.070714    0.519356
C        2.067622    0.186000    2.300779
H        1.947342   -0.759029    2.840232
H        3.099767    0.530728    2.420524
H        1.391744    0.924442    2.741277
C        3.023491   -1.154727   -0.072582
H        2.972690   -2.121974    0.438274
H        2.940340   -1.322508   -1.150261
H        3.998058   -0.703571    0.139507
Cl      -0.427770    1.726945   -1.392443
Ni      -0.577934   -0.636285   -0.049570
C       -2.502205   -0.677331    0.007961
C       -2.309491    0.061587    1.289409
H       -2.917037   -1.681803    0.069124
H       -2.901577   -0.105276   -0.832357
H       -1.172502    0.287432    1.414877
H       -2.508525   -0.576629    2.155856
C       -2.988362    1.434835    1.408881
H       -2.743286    2.075316    0.556480
H       -4.074123    1.303605    1.437000
H       -2.682873    1.947669    2.325718
C       -0.445859   -1.930866   -1.684360
C       -0.354498   -2.677497   -0.528163
H        0.445505   -1.606418   -2.215328
H       -1.381543   -1.856565   -2.230461
H        0.609621   -2.965816   -0.119867
H       -1.214797   -3.205500   -0.128431

31
Ni-C-t_064, G=-1263.021651 a.u.
C        1.297508    2.432305   -0.115277
H        1.454378    3.511027   -0.161310
C        2.329763    1.613038    0.180611
H        3.328072    1.998887    0.379309
P        1.952210   -0.141479    0.231395
C        2.487612   -0.713884    1.914231
H        2.386569   -1.801773    1.999340
H        3.530450   -0.444385    2.114702
H        1.850505   -0.245804    2.670443
C        3.219558   -0.951673   -0.855607
H        3.126702   -2.042546   -0.805046
H        3.060483   -0.635707   -1.890993
H        4.236685   -0.676226   -0.555787
S       -0.352832    1.944029   -0.456872
Ni      -0.366360   -0.294241   -0.277913
C       -2.321272   -0.132498   -0.537035
C       -3.029785    0.194095    0.777926
H       -2.677583   -1.090946   -0.938757
H       -2.516988    0.636375   -1.292783
H       -2.681498    1.163777    1.152123
H       -2.765696   -0.544584    1.550123
C       -4.562466    0.227064    0.634650
H       -4.870009    0.983489   -0.097334
H       -4.951710   -0.741021    0.294535
H       -5.046607    0.466795    1.589902
C       -0.319657   -2.260977   -1.068341
C       -0.598717   -2.344420    0.274746
H        0.689140   -2.401740   -1.445307
H       -1.108476   -2.273119   -1.813050
H        0.179740   -2.560867    1.000751
H       -1.619191   -2.423464    0.634300

35
Ni-C-t_065, G=-1302.675349 a.u.
C        1.487064    2.218674    0.500095
H        1.730811    3.269552    0.643870
C        2.383727    1.237582    0.641133
H        3.408756    1.485746    0.916392
P        1.895010   -0.499520    0.367634
C        2.231062   -1.330984    1.984417
H        2.048644   -2.405961    1.884479
H        3.267365   -1.179688    2.303410
H        1.559158   -0.937268    2.752297
C        3.225142   -1.162086   -0.730686
H        3.065179   -2.232658   -0.896808
H        3.203653   -0.653120   -1.698792
H        4.214125   -1.026707   -0.280777
S       -0.247513    1.895392    0.186904
C       -0.493074    2.839193   -1.371713
H       -1.544701    2.733829   -1.644145
H       -0.274627    3.892223   -1.179132
H        0.145529    2.450452   -2.165933
Ni      -0.388403   -0.354612   -0.317421
C       -2.338261   -0.144823   -0.347185
C       -2.703943   -0.440057    1.104879
H       -2.778610   -0.868969   -1.038116
H       -2.652848    0.856622   -0.659035
H       -2.276235    0.318183    1.773559
H       -2.289943   -1.409404    1.420350
C       -4.234788   -0.476006    1.312723
H       -4.688440    0.484626    1.046785
H       -4.698772   -1.253067    0.695965
H       -4.471914   -0.686189    2.361056
C       -0.440323   -1.579539   -2.057319
C       -0.545748   -2.398806   -0.959715
H        0.523958   -1.391845   -2.523905
H       -1.312491   -1.264721   -2.620193
H        0.319402   -2.919132   -0.560179
H       -1.512826   -2.745730   -0.608111

23
Ni-C-t_066, G=-1302.078878 a.u.
C        2.808985   -0.695252   -0.531876
H        3.826204   -0.786434   -0.911446
C        2.305781   -1.773868    0.077840
H        2.772004   -2.735703    0.238945
S        2.013716    0.833203   -0.799692
Cl       0.651565   -1.702871    0.729543
Ni      -0.078376    0.468459    0.136547
C       -1.925098   -0.058850    0.509649
C       -2.446243   -0.674008   -0.787103
H       -2.535136    0.796377    0.820755
H       -1.909623   -0.782053    1.335623
H       -1.797303   -1.501064   -1.104719
H       -2.413373    0.069851   -1.596009
C       -3.889619   -1.200138   -0.656126
H       -3.955356   -1.977148    0.114428
H       -4.578814   -0.394193   -0.377489
H       -4.237801   -1.631367   -1.602434
C       -0.288758    2.241383    1.158857
C       -0.626151    2.429172   -0.173111
H        0.714063    2.466543    1.510051
H       -1.048080    2.089897    1.919571
H        0.092767    2.840643   -0.875168
H       -1.664478    2.434738   -0.491368

27
Ni-C-t_067, G=-1279.962229 a.u.
C       -2.395635   -1.512045   -0.043730
C       -2.880230   -0.406200    0.552015
S       -0.780794   -1.450367   -0.780460
S       -2.007739    1.086282    0.783749
C        0.064167   -2.832553    0.083014
H       -0.439999   -3.765751   -0.179840
H        1.096087   -2.869342   -0.271552
H        0.038058   -2.680832    1.163257
H       -2.967021   -2.422799   -0.197202
H       -3.904252   -0.424167    0.924270
Ni       0.050257    0.591891   -0.158375
C        1.892642    0.014173   -0.557480
C        2.558633   -0.343558    0.772695
H        2.433623    0.829298   -1.053938
H        1.897611   -0.838286   -1.249323
H        1.970985   -1.103169    1.306947
H        2.575775    0.534526    1.433103
C        3.999356   -0.864248    0.607643
H        4.022992   -1.772018   -0.007863
H        4.632734   -0.116353    0.115726
H        4.450648   -1.103255    1.578641
C        0.284567    2.450126   -1.127393
C        0.701494    2.579423    0.178197
H       -0.728659    2.713594   -1.415482
H        0.988487    2.267708   -1.933100
H        0.039142    2.979792    0.939652
H        1.753167    2.512728    0.438815

27
Ni-C-t_068, G=-1341.725954 a.u.
C        2.492726    0.884137   -0.038945
H        3.516717    1.052939    0.285573
C        1.877390    1.832165   -0.742846
H        2.341790    2.772622   -1.015347
S        1.827780   -0.724501    0.312897
C        2.154920   -0.867285    2.116728
H        1.779408   -1.845866    2.424277
H        3.233123   -0.829810    2.286060
H        1.648838   -0.076446    2.671962
Cl       0.239235    1.689359   -1.347329
Ni      -0.545083   -0.560934   -0.111339
C       -2.383447   -0.101228    0.046335
C       -1.982257    0.566897    1.329610
H       -3.057310   -0.953160    0.120822
H       -2.640026    0.560530   -0.785160
H       -0.835270    0.539380    1.412108
H       -2.304678   -0.018322    2.196304
C       -2.356489    2.052598    1.464031
H       -1.984149    2.634399    0.615466
H       -3.445017    2.155467    1.498270
H       -1.944100    2.478641    2.383326
C       -0.769493   -1.869150   -1.704014
C       -0.872122   -2.588360   -0.528851
H        0.176628   -1.801181   -2.236253
H       -1.655981   -1.568880   -2.255708
H       -0.008945   -3.103420   -0.113812
H       -1.837554   -2.876467   -0.124434

29
Ni-C-t_069, G=-1157.094000 a.u.
C       -1.685747    0.512058    0.508493
C       -1.885618   -0.557685   -0.356529
C       -3.174577   -0.921485   -0.736175
C       -4.253966   -0.193620   -0.230909
C       -4.043097    0.879104    0.638919
C       -2.748314    1.241118    1.016973
H       -3.327812   -1.756008   -1.411989
H       -5.261811   -0.470760   -0.521614
H       -4.886866    1.439286    1.028004
H       -2.554686    2.067984    1.692108
F       -0.407418    0.851126    0.869692
Cl      -0.495408   -1.464608   -0.979486
Ni       1.501572   -0.337804    0.004252
C        2.822281    0.978343    0.229930
C        2.206748    1.642060   -0.971688
H        3.843619    0.612756    0.130629
H        2.635415    1.452451    1.198132
H        1.323656    1.007348   -1.334229
H        2.883136    1.599676   -1.831353
C        1.634713    3.049276   -0.740627
H        0.914570    3.049420    0.082975
H        2.443548    3.742467   -0.491841
H        1.133220    3.418693   -1.639712
C        2.003641   -1.609527    1.534374
C        2.681004   -1.996365    0.392886
H        1.056370   -2.071761    1.805083
H        2.497978   -1.030985    2.310426
H        2.276960   -2.763433   -0.265457
H        3.724983   -1.740082    0.239935

31
Ni-C-t_070, G=-1133.776598 a.u.
C       -4.019500   -1.593659   -0.105582
C       -4.809338   -0.458877    0.198573
C       -4.376092    0.831211    0.419853
C       -2.652598   -1.711301   -0.257486
C       -3.048697    1.313088    0.393079
C       -1.607740   -0.740656   -0.159255
C       -1.887117    0.626610    0.143828
H       -4.573685   -2.519077   -0.241359
H       -5.880293   -0.630483    0.264132
H       -5.134876    1.575928    0.642192
H       -2.292356   -2.709203   -0.493524
H       -2.908731    2.372001    0.595453
F       -0.773138    1.423066    0.199942
S       -0.004662   -1.288590   -0.422818
Ni       1.289872    0.549006   -0.191662
C        2.897618   -0.476623   -0.473852
C        3.256067   -1.259860    0.779267
H        3.674614    0.239450   -0.756063
H        2.661764   -1.111919   -1.334771
H        2.454683   -1.960534    1.040351
H        3.376087   -0.583025    1.635256
C        4.569516   -2.045962    0.574949
H        4.479033   -2.759521   -0.251030
H        5.405884   -1.374042    0.353561
H        4.816733   -2.606906    1.482473
C        2.062287    2.411213   -0.779240
C        2.282312    2.240661    0.566085
H        1.177792    2.933056   -1.140376
H        2.835852    2.219752   -1.516928
H        1.581366    2.629537    1.302628
H        3.242240    1.907586    0.948845

29
Ni-C-t_071, G=-1095.325862 a.u.
C       -1.674039    0.676566    0.373788
C       -1.952513   -0.491719   -0.334890
C       -3.312450   -0.695264   -0.642222
C       -4.287925    0.223390   -0.257021
C       -3.945401    1.380301    0.450172
C       -2.606669    1.615138    0.773799
H       -3.586906   -1.589725   -1.193161
H       -5.327193    0.033898   -0.511363
H       -4.707174    2.092721    0.751281
H       -2.289297    2.495543    1.323382
F       -0.339191    0.918436    0.708220
S       -0.677885   -1.612914   -0.828150
Ni       1.116123   -0.545836    0.122500
C        2.494546    0.766925    0.418574
C        2.442832    1.605553   -0.853254
H        3.490673    0.354950    0.609941
H        2.151133    1.317053    1.305540
H        1.402918    1.876081   -1.087784
H        2.812922    1.019248   -1.705207
C        3.267406    2.905166   -0.741879
H        2.896348    3.535204    0.074641
H        4.322299    2.684239   -0.542480
H        3.211049    3.484454   -1.671069
C        2.032285   -1.883464    1.338675
C        2.395558   -2.110213    0.012599
H        1.212690   -2.440566    1.785219
H        2.693555   -1.360653    2.022908
H        1.890632   -2.869822   -0.576906
H        3.352014   -1.762787   -0.368557

33
Ni-C-t_072, G=-1134.981498 a.u.
C        1.626977    0.466698   -0.672403
C        1.727172   -0.520872    0.309177
C        2.983003   -0.750609    0.888566
C        4.092827   -0.016096    0.470993
C        3.957733    0.958593   -0.521400
C        2.712699    1.211713   -1.102121
H        3.080145   -1.501724    1.666554
H        5.061031   -0.201646    0.924307
H        4.821293    1.531303   -0.844317
H        2.579801    1.965124   -1.871284
F        0.400587    0.724552   -1.230820
S        0.298441   -1.469990    0.834848
C        0.402922   -2.934725   -0.274635
H        1.316926   -3.484052   -0.042374
H       -0.460253   -3.568461   -0.055110
H        0.398920   -2.633379   -1.323532
Ni      -1.518751   -0.082032    0.077332
C       -2.577231    1.484306   -0.074371
C       -1.667306    2.030689    0.983216
H       -3.626383    1.354231    0.187523
H       -2.436820    1.877371   -1.085159
H       -0.873279    1.229894    1.237725
H       -2.186855    2.138015    1.940463
C       -0.862331    3.283781    0.606285
H       -0.317734    3.131036   -0.329963
H       -1.541267    4.131333    0.474084
H       -0.143887    3.540679    1.390127
C       -2.608873   -1.200259   -1.274694
C       -3.087853   -1.444908   -0.002246
H       -1.878992   -1.859590   -1.737807
H       -3.120476   -0.511996   -1.941416
H       -2.741218   -2.295718    0.579785
H       -3.984724   -0.956514    0.366697

35
Ni-C-t_073, G=-1190.550775 a.u.
C       -4.738037   -0.631517    0.221941
C       -4.029338   -1.683599   -0.283909
C       -2.616226   -1.781021   -0.446051
C       -4.204649    0.598333    0.708376
C       -1.638793   -0.849506   -0.243138
C       -2.928473    1.088659    0.687335
C       -1.679817    0.550521    0.162832
H       -5.815830   -0.745994    0.296682
H       -4.585376   -2.567756   -0.582371
H       -2.268812   -2.746403   -0.804299
H       -4.935222    1.258130    1.170846
H       -2.822661    2.058758    1.156601
N       -0.580744    1.279277    0.089373
C       -0.702123    2.710519    0.384474
H       -0.784933    2.900799    1.463350
H        0.180994    3.234703    0.023916
H       -1.566371    3.161431   -0.115974
Cl      -0.006466   -1.443480   -0.611034
Ni       1.298909    0.453122   -0.245728
C        2.884991   -0.667179   -0.352142
C        3.087514   -1.289381    1.026704
H        3.764487   -0.105486   -0.677331
H        2.662546   -1.413920   -1.125973
H        2.181234   -1.813103    1.358334
H        3.285414   -0.507882    1.772497
C        4.264146   -2.288658    1.028973
H        4.086914   -3.109394    0.325442
H        5.200307   -1.796043    0.745005
H        4.396302   -2.719339    2.027288
C        2.264930    2.039892   -1.158788
C        2.531281    2.067715    0.196236
H        1.450347    2.615743   -1.591091
H        2.980572    1.631786   -1.865852
H        1.954753    2.683899    0.879469
H        3.468572    1.688207    0.588748

35
Ni-C-t_074, G=-830.198227 a.u.
C       -4.506597   -0.924071    0.061532
C       -3.659592   -1.938487   -0.288075
C       -2.242213   -1.871697   -0.423554
C       -4.160385    0.426663    0.369932
C       -1.419816   -0.807810   -0.249061
C       -2.949334    1.065474    0.392750
C       -1.610013    0.584385    0.110870
H       -5.565053   -1.162111    0.117107
H       -4.097050   -2.912253   -0.487646
H       -1.734720   -2.789793   -0.708467
H       -5.006571    1.057256    0.632961
H       -2.997505    2.110498    0.673196
N       -0.530352    1.341247    0.164468
C       -0.693497    2.757176    0.494474
H       -1.072078    2.897244    1.515491
H        0.270786    3.260306    0.429495
H       -1.374693    3.264213   -0.200591
F       -0.084604   -1.101423   -0.469370
Ni       1.292683    0.471518   -0.188888
C        2.708682   -0.782249   -0.447019
C        2.762028   -1.619478    0.825510
H        3.680876   -0.358561   -0.710855
H        2.314335   -1.336759   -1.312496
H        1.752396   -1.925259    1.135888
H        3.180425   -1.028460    1.650225
C        3.616007   -2.892246    0.635418
H        3.204523   -3.529629   -0.154776
H        4.644963   -2.636059    0.362025
H        3.645138   -3.473992    1.562856
C        2.365982    2.021174   -0.990042
C        2.640932    1.914485    0.363804
H        1.605361    2.704773   -1.359432
H        3.048709    1.623704   -1.735112
H        2.114519    2.518036    1.098792
H        3.551302    1.438504    0.714000

43
Ni-C-t_075, G=-864.862878 a.u.
C        3.210424   -1.993188   -0.681118
C        1.993037   -1.823981    0.052663
C        1.308678   -0.687890    0.387543
C        4.141065   -1.050716   -1.011644
C        1.639754    0.682481   -0.031220
C        4.076451    0.343273   -0.711341
C        3.014836    1.082998   -0.276303
H        3.443777   -3.023868   -0.935462
H        1.557180   -2.764445    0.365706
H        5.046013   -1.394172   -1.505171
H        4.994447    0.900150   -0.886154
C        0.902118    2.928707   -0.392596
H        1.419746    3.034775   -1.354276
H       -0.036271    3.479635   -0.451053
H        1.514073    3.414119    0.379507
H        3.205878    2.143400   -0.148412
C       -0.406561   -2.120517    1.453673
H       -0.630784   -2.655270    0.530850
H        0.335984   -2.677867    2.036956
H       -1.314774   -2.049564    2.050078
C        0.244347   -0.058187    2.492092
H        0.603811    0.958604    2.351207
H       -0.724260   -0.028396    2.994524
H        0.955814   -0.620497    3.108637
N        0.635721    1.529051   -0.066167
N        0.069162   -0.747569    1.162222
Ni      -1.179589    0.597548    0.120193
C       -2.720152   -0.568599    0.029022
C       -2.559944   -1.427981   -1.227103
H       -3.658941   -0.007069   -0.005073
H       -2.736549   -1.169306    0.943960
H       -1.561540   -1.888021   -1.269937
H       -2.634619   -0.799589   -2.124373
C       -3.620822   -2.543348   -1.312932
H       -3.548362   -3.226989   -0.459200
H       -4.631838   -2.121651   -1.317128
H       -3.495589   -3.130431   -2.229399
C       -2.386266    2.294363    0.317970
C       -2.250522    2.015248   -1.022647
H       -1.731960    3.003491    0.819140
H       -3.272448    1.996914    0.869412
H       -1.494816    2.499440   -1.633357
H       -3.028330    1.488917   -1.565125

33
Ni-C-t_076, G=-766.910565 a.u.
C       -3.648473   -1.850987   -0.184565
C       -2.327202   -2.084908   -0.398925
C       -1.392841   -0.999028   -0.244331
C       -1.908599    0.370830    0.137233
C       -3.337775    0.530974    0.352780
C       -4.154560   -0.539269    0.196797
H       -4.364778   -2.659925   -0.295678
H       -1.938509   -3.057548   -0.680091
H       -3.743161    1.492190    0.644010
H       -5.222758   -0.432316    0.357975
O       -0.162009   -1.141150   -0.410563
N       -0.968149    1.260817    0.238388
C       -1.259879    2.634526    0.622756
H       -1.042507    2.750245    1.692747
H       -0.593837    3.306881    0.076555
H       -2.291972    2.939770    0.438033
Ni       0.947541    0.461869   -0.186683
C        2.491542   -0.639649   -0.493095
C        2.701514   -1.453216    0.777729
H        3.374992   -0.055795   -0.765248
H        2.173840   -1.251765   -1.345050
H        1.779007   -1.978155    1.054919
H        2.963815   -0.795547    1.617615
C        3.826945   -2.495069    0.592811
H        3.583741   -3.197294   -0.211660
H        4.777674   -2.010802    0.345300
H        3.967986   -3.068623    1.515179
C        1.864082    2.151055   -1.031402
C        2.130458    2.119261    0.317180
H        1.028251    2.720124   -1.432141
H        2.580559    1.789275   -1.762074
H        1.526119    2.678877    1.026464
H        3.072246    1.734443    0.696231

35
Ni-C-t_077, G=-805.826732 a.u.
C       -3.445241   -2.105408   -0.183940
C       -2.060240   -1.972402   -0.295143
C       -1.224632   -0.845556   -0.192008
C       -4.408710   -1.136850    0.067071
C       -1.641135    0.549534    0.077820
C       -4.177055    0.230555    0.269058
C       -2.994868    0.954701    0.274597
H       -3.815969   -3.120873   -0.314506
H       -1.498916   -2.881147   -0.497790
H       -5.442953   -1.468072    0.111984
H       -5.069105    0.828180    0.452460
O        0.043870   -1.033038   -0.347299
N       -0.607952    1.390400    0.118148
H       -3.128825    2.014528    0.461118
C       -0.866364    2.794999    0.378127
H       -1.512058    3.250716   -0.388249
H       -1.347993    2.956891    1.354600
H        0.073687    3.351149    0.383742
Ni       1.158458    0.481303   -0.202724
C        2.659786   -0.715775   -0.495521
C        2.869159   -1.628151    0.710325
H        3.581306   -0.171930   -0.742064
H        2.342506   -1.288344   -1.376216
H        1.925986   -2.132076    0.951125
H        3.141633   -1.032888    1.595042
C        3.961746   -2.687163    0.475293
H        3.705982   -3.330179   -0.375614
H        4.929714   -2.218552    0.257098
H        4.090924   -3.329611    1.355626
C        2.229564    2.136528   -0.809887
C        2.417685    1.939210    0.543477
H        1.483529    2.833131   -1.181246
H        2.959610    1.794159   -1.536108
H        1.827459    2.476527    1.280492
H        3.303204    1.438074    0.920538

39
Ni-C-t_078, G=-845.455692 a.u.
C       -3.496805   -1.910484    0.317591
C       -2.155215   -1.807488   -0.148978
C       -1.359934   -0.707799   -0.323222
C       -4.378585   -0.902515    0.595128
C       -1.620032    0.700083   -0.008579
C       -4.131881    0.493955    0.481641
C       -2.969952    1.169806    0.219132
H       -3.858369   -2.928628    0.433299
H       -1.695894   -2.762270   -0.381779
H       -5.379526   -1.188725    0.905173
H       -5.000203    1.127830    0.647052
O       -0.081999   -0.862199   -0.835421
N       -0.573321    1.502163   -0.020256
H       -3.072509    2.248097    0.199518
C       -0.784900    2.931318    0.202072
H        0.168710    3.456489    0.157870
H       -1.429845    3.370397   -0.570044
H       -1.234674    3.133664    1.182759
C        0.206452   -2.009451   -1.675172
H       -0.655195   -2.206101   -2.315911
H        1.063742   -1.729518   -2.282434
H        0.446924   -2.881739   -1.062898
Ni       1.233613    0.584400   -0.196253
C        2.741835   -0.617083   -0.164789
C        2.561346   -1.525559    1.050527
H        3.708385   -0.106193   -0.134420
H        2.691211   -1.165765   -1.114304
H        1.567115   -1.994519    1.046164
H        2.614535   -0.932580    1.973660
C        3.632711   -2.633635    1.111049
H        3.590925   -3.275151    0.223378
H        4.638567   -2.203649    1.165577
H        3.486519   -3.265277    1.994017
C        2.442623    2.187542   -0.670240
C        2.397579    2.042127    0.703446
H        1.772378    2.867160   -1.190703
H        3.284234    1.818493   -1.248086
H        1.702834    2.612441    1.312691
H        3.206750    1.559910    1.242023

43
Ni-C-t_079, G=-1151.501037 a.u.
C        3.598657   -1.700560   -1.017594
C        2.349561   -1.735915   -0.317240
C        1.556187   -0.715123    0.128839
C        4.432162   -0.630364   -1.168819
C        1.752303    0.728244   -0.043298
C        4.230164    0.690647   -0.656343
C        3.101961    1.271240   -0.155073
H        3.940163   -2.656254   -1.407063
H        1.981594   -2.743466   -0.139992
H        5.380324   -0.804002   -1.670865
H        5.106550    1.334380   -0.693567
C        0.896912    2.949548   -0.062887
H        1.483304    3.219839   -0.949497
H       -0.058440    3.464760   -0.127342
H        1.416290    3.338433    0.823583
H        3.215451    2.299480    0.170914
C       -0.426655   -2.825245    0.803195
H       -0.503594   -3.125497   -0.244785
H        0.335622   -3.430549    1.303944
H       -1.388831   -3.021645    1.285629
C        0.268901   -0.792164    2.750687
H        0.604783    0.232218    2.930058
H       -0.660726   -0.952940    3.305465
H        1.028379   -1.494075    3.109417
N        0.684500    1.501791    0.029381
P       -0.059228   -1.032676    0.948770
Ni      -1.225807    0.642614    0.132172
C       -2.831217   -0.473809    0.021218
C       -2.870098   -1.116449   -1.369224
H       -3.694836    0.183962    0.167024
H       -2.885677   -1.236180    0.806442
H       -2.015002   -1.791576   -1.508817
H       -2.773649   -0.350072   -2.150645
C       -4.171335   -1.905211   -1.610098
H       -4.287534   -2.710256   -0.875330
H       -5.048096   -1.252705   -1.530481
H       -4.176308   -2.355405   -2.609057
C       -2.389376    2.446376    0.557668
C       -2.324925    2.314501   -0.797776
H       -1.679437    3.054885    1.111326
H       -3.244572    2.088740    1.121814
H       -1.566891    2.815616   -1.392434
H       -3.128569    1.842407   -1.353303

33
Ni-C-t_080, G=-1089.874853 a.u.
C        1.828817   -0.869247   -0.048062
C        1.745446    0.597873   -0.247680
C        2.982289    1.335634   -0.404315
C        4.175764    0.685768   -0.334082
C        4.245540   -0.736040   -0.111157
C        3.112421   -1.486938    0.038174
H        2.952255    2.408430   -0.550373
H        5.101594    1.243554   -0.436215
H        5.220404   -1.211409   -0.062372
H        3.164539   -2.558005    0.203089
N        0.540202    1.124368   -0.265963
C        0.376624    2.547273   -0.565208
H        0.955361    2.842050   -1.446870
H       -0.677453    2.750887   -0.756797
H        0.698347    3.166488    0.282754
S        0.409115   -1.769147    0.024841
Ni      -1.018933   -0.049473    0.176817
C       -2.564569   -1.197899    0.002032
C       -2.893494   -0.422177   -1.255293
H       -3.261759   -1.060734    0.830035
H       -2.322678   -2.250644   -0.137217
H       -2.616216   -0.996667   -2.144423
H       -2.237384    0.501187   -1.319912
C       -4.343457    0.086713   -1.342577
H       -5.035863   -0.759893   -1.373106
H       -4.604627    0.705281   -0.477061
H       -4.492990    0.684555   -2.246744
C       -1.320957    0.320778    2.304825
C       -1.994593    1.297149    1.619892
H       -0.312748    0.490915    2.673315
H       -1.819369   -0.572876    2.666511
H       -1.550626    2.274511    1.458364
H       -3.056921    1.210071    1.411116

35
Ni-C-t_081, G=-1128.791980 a.u.
C       -4.723109   -0.772819    0.214191
C       -3.921011   -1.842778   -0.128193
C       -2.525452   -1.880669   -0.291782
C       -4.281332    0.537521    0.472850
C       -1.539668   -0.899177   -0.193427
C       -3.015156    1.084928    0.428774
C       -1.725132    0.530293    0.109081
H       -5.791302   -0.954392    0.301761
H       -4.424075   -2.794736   -0.287268
H       -2.132399   -2.862386   -0.546862
H       -5.063963    1.241279    0.752568
H       -3.000480    2.135449    0.688813
N       -0.627614    1.286349    0.087162
C       -0.797625    2.711622    0.350051
H       -1.147581    2.907707    1.374670
H        0.150056    3.232771    0.230152
H       -1.511688    3.179885   -0.342648
S        0.087745   -1.426640   -0.482031
Ni       1.205075    0.445499   -0.238977
C        2.831366   -0.654697   -0.438749
C        3.224639   -1.327970    0.877931
H        3.645223   -0.007802   -0.792181
H        2.656385   -1.404237   -1.220043
H        2.420814   -1.997740    1.206574
H        3.335766   -0.576138    1.673547
C        4.535203   -2.127709    0.768682
H        4.450194   -2.917358    0.012256
H        5.372943   -1.480808    0.478780
H        4.793453   -2.603285    1.723365
C        2.182289    2.161367   -0.953311
C        2.426538    2.055677    0.396156
H        1.384524    2.785710   -1.344162
H        2.898278    1.803221   -1.685497
H        1.838584    2.597374    1.130509
H        3.343242    1.609783    0.765856

39
Ni-C-t_082, G=-1168.437961 a.u.
C       -4.604454   -0.705837   -0.722280
C       -3.735525   -1.717225   -1.012106
C       -2.368105   -1.828613   -0.603196
C       -4.330920    0.465799    0.053948
C       -1.535410   -0.891498   -0.058399
C       -3.140195    0.984627    0.471540
C       -1.778105    0.526590    0.218175
H       -5.630870   -0.819098   -1.060985
H       -4.125089   -2.570064   -1.561443
H       -1.923991   -2.806861   -0.772996
H       -5.210024    1.042296    0.333842
H       -3.213470    1.899390    1.049648
N       -0.732747    1.318422    0.326267
C       -0.971367    2.721983    0.672703
H       -1.352593    2.823498    1.697653
H       -0.038219    3.279899    0.622672
H       -1.686848    3.200232   -0.007688
S        0.153842   -1.438220    0.273459
C        0.149675   -1.457181    2.116519
H        1.172561   -1.675791    2.429435
H       -0.163176   -0.489401    2.510304
H       -0.517076   -2.252732    2.454667
Ni       1.148461    0.559531   -0.191933
C        2.731090   -0.411689   -0.810464
C        3.493696   -1.167627    0.276078
H        3.395483    0.296555   -1.314908
H        2.328162   -1.091883   -1.573137
H        2.866148   -1.954926    0.716328
H        3.761835   -0.490105    1.099280
C        4.778410   -1.818903   -0.269669
H        4.549668   -2.529445   -1.071722
H        5.461659   -1.063857   -0.674543
H        5.306710   -2.360723    0.522579
C        1.789529    2.351843   -1.160312
C        2.362388    2.288746    0.083122
H        0.867750    2.897481   -1.336911
H        2.326424    2.028702   -2.046714
H        1.917060    2.782106    0.943298
H        3.374535    1.924329    0.222313

33
Ni-C-t_083, G=-1152.089615 a.u.
C        1.788786   -0.977209    0.187703
C        1.908434    0.391206   -0.154754
C        3.247626    0.777533   -0.463222
C        4.303337   -0.127992   -0.431410
C        4.112982   -1.470064   -0.090625
C        2.821522   -1.897425    0.225954
H        3.451437    1.804199   -0.741190
H        5.300582    0.226423   -0.681351
H        4.942367   -2.169407   -0.067878
H        2.620252   -2.927982    0.502465
N        0.815433    1.213242   -0.178930
C        1.127699    2.603942   -0.460663
H        1.527822    2.750120   -1.477879
H        0.236191    3.228282   -0.378277
H        1.870792    3.019465    0.239996
Cl       0.141871   -1.509887    0.608827
Ni      -0.981978    0.485358    0.213867
C       -2.660918   -0.514688    0.421802
C       -3.014984   -1.213195   -0.892105
H       -3.480316    0.137712    0.746329
H       -2.493999   -1.242610    1.228036
H       -2.185715   -1.855158   -1.216741
H       -3.151242   -0.468944   -1.690001
C       -4.292702   -2.066690   -0.787957
H       -4.180426   -2.851014   -0.029844
H       -5.155956   -1.452205   -0.504650
H       -4.523906   -2.552635   -1.743803
C       -1.799775    2.190836    1.011013
C       -2.101418    2.117919   -0.339836
H       -0.946558    2.758541    1.368285
H       -2.521408    1.887558    1.763194
H       -1.506076    2.638675   -1.082071
H       -3.071838    1.769295   -0.675833

41
Ni-C-t_084, G=-826.394283 a.u.
C        3.342825   -0.488719    0.168326
C        1.973533   -0.253402    0.136771
C        1.437942    1.042180   -0.085385
C        2.381082    2.084148   -0.289177
C        3.752126    1.834466   -0.273967
C        4.251919    0.553124   -0.047585
H        3.720814   -1.489229    0.357768
H        2.036262    3.092067   -0.483957
H        4.437777    2.660383   -0.450254
H        5.320163    0.359562   -0.039526
C       -0.377740    2.577310   -0.186036
H       -1.447944    2.653270   -0.002125
H        0.118969    3.219179    0.558145
H       -0.179297    3.018835   -1.178734
C        1.385373   -2.608851   -0.139944
H        0.568467   -3.326545   -0.028683
H        1.634992   -2.501414   -1.197718
H        2.257448   -3.020739    0.384911
N        0.071567    1.202741   -0.077864
N        0.980453   -1.299250    0.404684
C        0.782972   -1.412806    1.876713
H       -0.003749   -2.141186    2.095855
H        1.712734   -1.733245    2.367136
H        0.487152   -0.438418    2.269224
Ni      -0.900740   -0.421661   -0.281191
C       -2.599256    0.493113   -0.563737
C       -3.228435    0.878266    0.776183
H       -3.284074   -0.159596   -1.119133
H       -2.392405    1.362147   -1.193802
H       -2.525353    1.468615    1.376528
H       -3.437343   -0.027519    1.363224
C       -4.538083    1.671556    0.611108
H       -4.363792    2.611188    0.072728
H       -5.279350    1.097462    0.041463
H       -4.979880    1.918751    1.584482
C       -1.508071   -2.004952   -1.451914
C       -1.956188   -2.231674   -0.164257
H       -0.595597   -2.464348   -1.818889
H       -2.158305   -1.590518   -2.214938
H       -1.415912   -2.887723    0.511650
H       -2.975203   -2.001478    0.127666

35
Ni-C-t_085, G=-805.826732 a.u.
C       -3.445241   -2.105408   -0.183940
C       -2.060240   -1.972402   -0.295143
C       -1.224632   -0.845557   -0.192008
C       -4.408710   -1.136850    0.067071
C       -1.641135    0.549534    0.077820
C       -4.177055    0.230555    0.269057
C       -2.994868    0.954701    0.274597
H       -3.815969   -3.120874   -0.314506
H       -1.498915   -2.881147   -0.497790
H       -5.442953   -1.468072    0.111984
H       -5.069105    0.828180    0.452460
O        0.043870   -1.033038   -0.347299
N       -0.607952    1.390400    0.118148
C       -0.866364    2.794999    0.378127
H       -1.347993    2.956891    1.354600
H        0.073687    3.351149    0.383742
H       -1.512058    3.250716   -0.388249
H       -3.128826    2.014528    0.461118
Ni       1.158458    0.481303   -0.202724
C        2.659786   -0.715774   -0.495521
C        2.869159   -1.628151    0.710325
H        3.581306   -0.171930   -0.742064
H        2.342506   -1.288344   -1.376216
H        1.925986   -2.132076    0.951124
H        3.141634   -1.032888    1.595042
C        3.961746   -2.687162    0.475293
H        3.705982   -3.330179   -0.375615
H        4.929714   -2.218552    0.257098
H        4.090924   -3.329611    1.355625
C        2.229564    2.136528   -0.809887
C        2.417685    1.939210    0.543477
H        1.483529    2.833131   -1.181246
H        2.959610    1.794159   -1.536108
H        1.827459    2.476526    1.280492
H        3.303204    1.438073    0.920538

37
Ni-C-t_086, G=-806.980893 a.u.
C        2.521830   -1.924586    0.124994
C        1.575942   -0.913191    0.127779
C        1.884467    0.445557   -0.138077
C        3.249608    0.723450   -0.398056
C        4.210727   -0.288761   -0.400882
C        3.863388   -1.611898   -0.144273
H        2.245652   -2.952560    0.328735
H        3.555240    1.741817   -0.606969
H        5.246413   -0.030955   -0.609233
H        4.610191   -2.399647   -0.146661
C        1.257518    2.730222   -0.316683
H        0.401008    3.402095   -0.217049
H        2.008039    3.058642    0.422415
H        1.692469    2.910618   -1.314766
C       -0.151781   -2.436386    0.833229
H       -1.210477   -2.419029    1.073445
H        0.033970   -3.163786    0.036381
H        0.429122   -2.702233    1.722266
N        0.859276    1.351456   -0.124803
O        0.208997   -1.122254    0.398228
Ni      -0.903326    0.590823    0.201607
C       -2.596399   -0.369083    0.366447
C       -2.881825   -1.175095   -0.903037
H       -3.442522    0.296182    0.578849
H       -2.486599   -1.013754    1.251309
H       -2.023529   -1.809452   -1.162724
H       -3.006181   -0.486951   -1.751506
C       -4.138377   -2.058403   -0.795080
H       -4.037190   -2.792950    0.013780
H       -5.026994   -1.452801   -0.579318
H       -4.323123   -2.607815   -1.726582
C       -1.739931    2.288299    0.971134
C       -1.957627    2.237128   -0.399924
H       -0.909324    2.848916    1.387345
H       -2.513680    1.990749    1.671915
H       -1.310468    2.763484   -1.092715
H       -2.911040    1.910705   -0.801535

41
Ni-C-t_087, G=-1113.024093 a.u.
C        3.254165    0.181617    0.662989
C        1.949285    0.052922    0.184775
C        1.224847    1.172135   -0.330824
C        1.903038    2.423116   -0.299905
C        3.200093    2.530415    0.192421
C        3.898039    1.419304    0.676161
H        3.778870   -0.697107    1.034745
H        1.400798    3.318764   -0.646077
H        3.674384    3.509665    0.204250
H        4.908700    1.517061    1.060677
C       -0.544462    2.103121   -1.644334
H       -1.355508    1.763128   -2.290432
H       -0.925688    2.947247   -1.042647
H        0.241825    2.502547   -2.300992
C        1.938533   -2.554293   -1.136729
H        1.477092   -3.546416   -1.200932
H        1.883543   -2.080210   -2.121165
H        2.992055   -2.669992   -0.859628
N       -0.036986    0.990814   -0.856786
C        1.358192   -2.384398    1.681631
H        0.890317   -3.375231    1.665932
H        2.430607   -2.513957    1.863289
H        0.930066   -1.810890    2.509323
P        1.027870   -1.497726    0.087751
Ni      -1.113769   -0.512136   -0.320804
C       -2.742837    0.576154   -0.203423
C       -2.691865    1.401018    1.082466
H       -3.618780   -0.086372   -0.194999
H       -2.822279    1.214830   -1.086329
H       -1.818105    2.063202    1.065411
H       -2.554714    0.738874    1.950956
C       -3.962801    2.241932    1.305066
H       -4.115608    2.947284    0.479049
H       -4.854433    1.605318    1.365549
H       -3.900097    2.821349    2.234921
C       -2.206514   -2.196856   -0.880202
C       -2.175560   -2.160360    0.497362
H       -1.502446   -2.806706   -1.440655
H       -3.056153   -1.818062   -1.438881
H       -1.471699   -2.764969    1.059377
H       -2.999281   -1.744328    1.068297

35
Ni-C-t_088, G=-1128.791980 a.u.
C       -4.281332    0.537521    0.472851
C       -4.723110   -0.772818    0.214190
C       -3.921013   -1.842778   -0.128194
C       -3.015156    1.084928    0.428775
C       -2.525453   -1.880669   -0.291781
C       -1.725132    0.530293    0.109080
C       -1.539668   -0.899178   -0.193425
H       -5.063963    1.241280    0.752570
H       -5.791303   -0.954390    0.301758
H       -4.424077   -2.794734   -0.287271
H       -3.000479    2.135448    0.688817
H       -2.132401   -2.862386   -0.546861
S        0.087745   -1.426642   -0.482026
N       -0.627615    1.286349    0.087159
C       -0.797626    2.711621    0.350048
H       -1.147581    2.907707    1.374667
H        0.150055    3.232771    0.230148
H       -1.511690    3.179884   -0.342651
Ni       1.205074    0.445499   -0.238978
C        2.831366   -0.654697   -0.438751
C        3.224643   -1.327967    0.877929
H        3.645221   -0.007803   -0.792186
H        2.656383   -1.404240   -1.220043
H        2.420819   -1.997737    1.206576
H        3.335772   -0.576134    1.673544
C        4.535207   -2.127706    0.768679
H        4.450197   -2.917356    0.012255
H        5.372946   -1.480805    0.478773
H        4.793459   -2.603280    1.723362
C        2.182291    2.161369   -0.953307
C        2.426537    2.055675    0.396160
H        1.384527    2.785712   -1.344159
H        2.898282    1.803225   -1.685494
H        1.838581    2.597370    1.130512
H        3.343240    1.609781    0.765861

37
Ni-C-t_089, G=-1129.970863 a.u.
C       -1.838043   -0.820676   -0.267460
C       -1.939243    0.516891    0.208249
C       -3.258975    0.929807    0.561209
C       -4.344276    0.067651    0.455756
C       -4.203707   -1.242323   -0.016699
C       -2.932363   -1.674295   -0.391047
H       -3.427313    1.932622    0.934030
H       -5.328115    0.430559    0.745371
H       -5.061234   -1.901771   -0.105750
H       -2.788507   -2.676065   -0.789928
N       -0.817114    1.296224    0.302257
C       -1.080486    2.671089    0.692397
H       -1.478609    2.746481    1.717810
H       -0.167192    3.266533    0.665435
H       -1.807674    3.170201    0.029302
S       -0.209827   -1.328079   -0.782929
C        0.176150   -2.639359    0.445673
H       -0.508952   -3.474859    0.287612
H        1.200807   -2.972100    0.268455
H        0.070559   -2.253107    1.460727
Ni       0.936799    0.556696   -0.230200
C        2.630794   -0.439205   -0.473970
C        3.224394   -0.815199    0.887897
H        3.339231    0.177244   -1.043413
H        2.464352   -1.342043   -1.077005
H        2.489355   -1.370818    1.487073
H        3.449329    0.089762    1.468888
C        4.506765   -1.660594    0.777739
H        4.315468   -2.601365    0.246560
H        5.284645   -1.122703    0.222212
H        4.909993   -1.909042    1.767543
C        1.620749    2.302011   -1.177548
C        2.133841    2.280539    0.098896
H        0.704957    2.834592   -1.412625
H        2.207975    1.955984   -2.023015
H        1.659249    2.812212    0.916127
H        3.144719    1.937865    0.284695

37
Ni-C-t_090, G=-1191.761717 a.u.
C       -1.654546   -0.437418   -0.720077
C       -1.568398    0.622039    0.194732
C       -2.721381    0.922712    0.931864
C       -3.896847    0.189389    0.764209
C       -3.951188   -0.855228   -0.156745
C       -2.820156   -1.172645   -0.908883
H       -2.712650    1.736743    1.646855
H       -4.770839    0.443934    1.355111
H       -4.863778   -1.426568   -0.292113
H       -2.836284   -1.983988   -1.628552
N       -0.331329    1.403960    0.320634
C       -0.177163    1.994734    1.680025
H        0.816015    2.437723    1.761872
H       -0.912358    2.784929    1.870783
H       -0.283065    1.214328    2.436306
C       -0.355455    2.506749   -0.689424
H        0.562249    3.094117   -0.605349
H       -0.425482    2.085995   -1.693887
H       -1.214396    3.166435   -0.516947
Cl      -0.230843   -0.885040   -1.676792
Ni       1.391039    0.122111    0.003790
C        2.484124   -1.418984    0.233513
C        1.547451   -1.803707    1.349314
H        3.517815   -1.219556    0.512851
H        2.414687   -2.023017   -0.674623
H        0.669453   -1.073934    1.361628
H        2.016917   -1.647313    2.325711
C        0.915332   -3.201065    1.235243
H        0.409645   -3.327769    0.272954
H        1.692370   -3.967054    1.315473
H        0.186836   -3.368358    2.034242
C        2.756286    1.093196   -1.198837
C        2.969889    1.462553    0.118183
H        2.164927    1.714276   -1.866738
H        3.370741    0.334866   -1.675362
H        2.560231    2.391583    0.505973
H        3.763838    1.017512    0.710016

37
Ni-C-t_091, G=-831.404782 a.u.
C        1.511331    0.568398   -0.700100
C        1.572353   -0.546357    0.133884
C        2.826273   -0.873363    0.666059
C        3.947737   -0.096598    0.371570
C        3.840565    1.013277   -0.469421
C        2.603720    1.356641   -1.017439
H        2.933856   -1.737164    1.313455
H        4.908643   -0.364386    0.798658
H        4.714319    1.614068   -0.699622
H        2.479350    2.211122   -1.674027
N        0.363327   -1.344810    0.369400
C        0.240508   -1.749713    1.800150
H       -0.729678   -2.228188    1.950864
H        1.019911   -2.462591    2.092580
H        0.308519   -0.866710    2.438800
C        0.419976   -2.566109   -0.488146
H       -0.487891   -3.156924   -0.342798
H        0.500938   -2.272446   -1.536528
H        1.286695   -3.184962   -0.226929
F        0.283843    0.913943   -1.228966
Ni      -1.352866   -0.132022   -0.081599
C       -2.462987    1.400993   -0.077469
C       -1.658129    1.894353    1.099404
H       -3.525836    1.234152    0.093055
H       -2.273984    1.911398   -1.026890
H       -0.808670    1.160834    1.299101
H       -2.245751    1.846934    2.021721
C       -0.987597    3.265420    0.913902
H       -0.367766    3.277343    0.012164
H       -1.750739    4.042907    0.813481
H       -0.356971    3.514719    1.772596
C       -2.548495   -1.177424   -1.375235
C       -2.896047   -1.483587   -0.068037
H       -1.879838   -1.819026   -1.943428
H       -3.127068   -0.464295   -1.955213
H       -2.509000   -2.376364    0.417789
H       -3.761934   -1.031213    0.406096

39
Ni-C-t_092, G=-845.476629 a.u.
C        3.374549    2.268017   -0.270723
C        2.021712    2.129545   -0.092630
C        1.204989    0.951447    0.024756
C        4.373547    1.266259   -0.381045
C        1.715602   -0.407732    0.166632
C        4.204140   -0.091660   -0.265743
C        3.018620   -0.822961    0.016181
H        3.729313    3.291730   -0.363868
H        1.425739    3.038402   -0.077821
H        5.383951    1.619594   -0.567971
H        5.098136   -0.701269   -0.367581
O       -0.055710    1.130791    0.020155
N        0.661743   -1.356279    0.491216
C        0.394368   -1.315143    1.965092
H        0.161419   -0.294492    2.273780
H       -0.460818   -1.956318    2.189958
H        1.267422   -1.673707    2.525617
H        3.190722   -1.888298    0.130544
C        0.920369   -2.748848    0.070265
H        0.006341   -3.328989    0.212688
H        1.196248   -2.772758   -0.986337
H        1.708504   -3.231025    0.663188
Ni      -1.210100   -0.385658   -0.263190
C       -2.639018    0.855182   -0.635540
C       -3.079130    1.501266    0.670629
H       -3.467872    0.366956   -1.156566
H       -2.139849    1.559024   -1.310922
H       -2.215747    1.942738    1.181819
H       -3.505343    0.747941    1.347643
C       -4.134438    2.600231    0.426170
H       -3.735305    3.392973   -0.216045
H       -5.028887    2.191980   -0.057279
H       -4.440695    3.054206    1.374957
C       -2.023867   -1.868776   -1.452991
C       -2.534956   -1.983845   -0.178105
H       -1.178500   -2.471184   -1.776211
H       -2.573476   -1.366862   -2.243100
H       -2.114754   -2.690656    0.534035
H       -3.509201   -1.581809    0.081344

37
Ni-C-t_093, G=-807.015728 a.u.
C        3.492918    2.123012   -0.308045
C        2.110508    2.236279   -0.409698
C        1.279807    1.110981   -0.210925
C        1.900972   -0.118915    0.097191
C        3.287995   -0.222765    0.209748
C        4.094818    0.896659   -0.000737
H        4.112717    3.001362   -0.472845
H        1.635953    3.183114   -0.650176
H        3.749127   -1.175463    0.459264
H        5.174832    0.812823    0.075053
O       -0.036657    1.203460   -0.307685
N        0.982305   -1.237488    0.351714
C        1.400135   -2.472105   -0.340184
H        2.359822   -2.853280    0.034477
H        0.648274   -3.252362   -0.183962
H        1.497645   -2.270947   -1.409501
C        0.899026   -1.478728    1.815347
H        1.880293   -1.755326    2.225507
H        0.556842   -0.566133    2.308642
H        0.191501   -2.286402    2.025313
Ni      -0.960696   -0.408185   -0.256366
C       -2.554235    0.663998   -0.538114
C       -2.881936    1.428257    0.739683
H       -3.399755    0.043466   -0.861036
H       -2.258250    1.334855   -1.350276
H       -2.005653    2.011108    1.042231
H       -3.100516    0.727013    1.559473
C       -4.087531    2.371037    0.565376
H       -3.892709    3.112356   -0.218670
H       -4.991053    1.816446    0.282348
H       -4.303483    2.912673    1.494766
C       -1.784221   -2.023072   -1.223253
C       -2.083656   -2.114621    0.122480
H       -0.950976   -2.573700   -1.650686
H       -2.492859   -1.618905   -1.938440
H       -1.501791   -2.754856    0.779650
H       -3.040945   -1.784029    0.513404

41
Ni-C-t_094, G=-846.661552 a.u.
C        2.387594    2.038726   -0.420097
C        1.497114    1.045403   -0.028066
C        1.925193   -0.270074    0.207756
C        3.276496   -0.573343    0.039454
C        4.180950    0.415057   -0.360556
C        3.738221    1.714171   -0.585775
H        2.051751    3.050096   -0.612718
H        3.639778   -1.578732    0.216498
H        5.227634    0.161116   -0.491695
H        4.434067    2.485817   -0.898891
C        0.655262   -1.104625    2.099976
H       -0.146775   -1.791387    2.385422
H        1.557735   -1.349682    2.673721
H        0.353322   -0.082700    2.334263
C       -0.313845    2.639149    0.212963
H       -1.345964    2.620531    0.552608
H        0.303540    3.179151    0.934664
H       -0.249940    3.107340   -0.773033
N        0.912177   -1.235052    0.631043
C        1.308491   -2.632311    0.341035
H        2.157895   -2.947960    0.958073
H        0.474798   -3.298367    0.568940
H        1.580449   -2.734069   -0.711164
O        0.126527    1.264333    0.150426
Ni      -0.929377   -0.480350   -0.253514
C       -2.545349    0.465918   -0.696404
C       -3.284709    0.709991    0.617297
H       -3.173650   -0.060879   -1.419113
H       -2.177011    1.383653   -1.170314
H       -2.604318    1.083676    1.397444
H       -3.690807   -0.234609    1.000080
C       -4.441360    1.718070    0.448139
H       -4.074671    2.694786    0.112311
H       -5.165688    1.360826   -0.291366
H       -4.967510    1.860924    1.397852
C       -1.275380   -1.917444   -1.687796
C       -1.937313   -2.268345   -0.525927
H       -0.289713   -2.314052   -1.915266
H       -1.794630   -1.440940   -2.513522
H       -1.502498   -2.968558    0.181156
H       -3.000875   -2.087535   -0.410252

45
Ni-C-t_095, G=-1152.701507 a.u.
C        1.608811   -1.062939    0.144042
C        2.025915    0.222706   -0.230022
C        3.388731    0.467392   -0.469536
C        4.331070   -0.546546   -0.334386
C        3.912015   -1.823571    0.045412
C        2.563269   -2.080549    0.281167
H        3.714312    1.461631   -0.762937
H        5.381305   -0.345482   -0.521107
H        4.635571   -2.625218    0.157830
H        2.267790   -3.082865    0.571861
N        0.172436   -1.364334    0.386325
P        0.754321    1.517785   -0.364559
C       -0.245402   -2.435981   -0.567373
H        0.337760   -3.350810   -0.418391
H       -1.297480   -2.673361   -0.418556
H       -0.092561   -2.085371   -1.590057
C        0.013245   -1.845528    1.795587
H       -1.036198   -2.067040    1.988542
H        0.603071   -2.750830    1.978065
H        0.348434   -1.063081    2.479691
C        0.807309    2.088657   -2.122324
H        0.106761    2.918904   -2.259162
H        1.810702    2.425002   -2.403067
H        0.508804    1.273297   -2.787416
C        1.426327    2.965140    0.566690
H        2.383415    3.301762    0.156040
H        0.718828    3.799272    0.511075
H        1.570346    2.700134    1.618279
Ni      -1.158213    0.354818    0.322690
C       -2.805431   -0.685314    0.339689
C       -3.171558   -0.671858   -1.143599
H       -3.593430   -0.239037    0.952751
H       -2.613637   -1.692904    0.719500
H       -2.299766   -0.913617   -1.772011
H       -3.495743    0.332336   -1.444638
C       -4.296131   -1.676797   -1.478865
H       -3.992693   -2.703908   -1.247133
H       -5.200134   -1.455481   -0.901902
H       -4.550111   -1.629187   -2.543209
C       -1.886263    1.560090    1.874381
C       -2.292483    2.118886    0.680251
H       -0.982271    1.904770    2.371514
H       -2.553568    0.948884    2.472249
H       -1.755306    2.952117    0.238705
H       -3.292658    1.945993    0.295597

39
Ni-C-t_096, G=-1168.433910 a.u.
C        3.857736    1.999016   -0.215799
C        2.490475    2.034380   -0.052914
C        1.511287    0.993749    0.020367
C        4.705900    0.878365   -0.362727
C        1.815463   -0.413048    0.167358
C        4.335467   -0.443523   -0.277942
C        3.061282   -0.995038    0.005931
H        4.343005    2.970299   -0.272487
H        2.056573    3.030791   -0.022670
H        5.756375    1.086394   -0.547079
H        5.128163   -1.177207   -0.399164
N        0.676501   -1.258903    0.511865
C        0.404523   -1.140742    1.985396
H        0.269925   -0.094942    2.261614
H       -0.512001   -1.686102    2.220221
H        1.234530   -1.569716    2.561176
H        3.093120   -2.072519    0.111464
C        0.851227   -2.691130    0.178210
H       -0.094168   -3.204382    0.351329
H        1.128980   -2.800812   -0.872175
H        1.602640   -3.183210    0.808946
S       -0.112458    1.529711   -0.078237
Ni      -1.261869   -0.373333   -0.277116
C       -2.832674    0.735512   -0.645580
C       -3.436693    1.257599    0.654888
H       -3.549064    0.122713   -1.201344
H       -2.496457    1.543604   -1.304248
H       -2.715714    1.889771    1.187489
H       -3.676616    0.424121    1.329887
C       -4.720810    2.069896    0.393154
H       -4.516086    2.934600   -0.247608
H       -5.484964    1.458289   -0.099740
H       -5.139999    2.438810    1.335661
C       -1.988880   -1.988289   -1.427597
C       -2.520185   -2.093837   -0.166639
H       -1.106101   -2.550970   -1.718005
H       -2.534954   -1.517470   -2.238816
H       -2.086732   -2.754971    0.579454
H       -3.509010   -1.714279    0.067436

37
Ni-C-t_097, G=-1129.991094 a.u.
C       -1.681841   -1.094943   -0.185857
C       -2.012087    0.229673    0.144367
C       -3.350163    0.602616    0.312399
C       -4.375227   -0.326844    0.137390
C       -4.055664   -1.646312   -0.191650
C       -2.725934   -2.024860   -0.346313
H       -3.608038    1.621925    0.582566
H       -5.410135   -0.020882    0.260002
H       -4.844314   -2.381158   -0.331379
H       -2.474170   -3.049020   -0.606030
N       -0.911659    1.180996    0.381394
C       -0.680661    1.269902    1.851479
H        0.158382    1.939831    2.057592
H       -1.574917    1.649883    2.365272
H       -0.444139    0.274734    2.233062
C       -1.229521    2.521638   -0.154946
H       -0.365167    3.178414   -0.037134
H       -1.478492    2.436343   -1.215016
H       -2.071295    2.992583    0.368806
S       -0.003816   -1.599675   -0.406762
Ni       1.023073    0.347918   -0.311722
C        2.688817   -0.672895   -0.516380
C        3.196950   -1.125183    0.852439
H        3.423214   -0.021498   -1.007179
H        2.508146   -1.526744   -1.176593
H        2.464370   -1.797952    1.312726
H        3.294244   -0.263441    1.529875
C        4.558959   -1.838635    0.764863
H        4.493921   -2.728250    0.127237
H        5.327049   -1.180360    0.339791
H        4.902586   -2.159498    1.756152
C        1.758309    1.965660   -1.396777
C        2.150318    2.139215   -0.087418
H        0.883874    2.471969   -1.794937
H        2.417170    1.520579   -2.134653
H        1.608370    2.803250    0.579806
H        3.132431    1.831235    0.255105

41
Ni-C-t_098, G=-1169.647257 a.u.
C       -1.790494   -0.860647   -0.350508
C       -1.976272    0.401125    0.225354
C       -3.265506    0.766032    0.635790
C       -4.341491   -0.102123    0.461260
C       -4.149266   -1.349976   -0.135191
C       -2.874076   -1.726222   -0.547309
H       -3.440215    1.731794    1.098334
H       -5.331822    0.201775    0.785550
H       -4.987588   -2.022373   -0.286938
H       -2.718301   -2.686601   -1.029408
N       -0.836240    1.317175    0.404042
C       -0.560948    1.479766    1.864208
H        0.290540    2.149405    2.003304
H       -1.426158    1.898879    2.392074
H       -0.325734    0.504896    2.298487
C       -1.159748    2.639140   -0.202709
H       -0.302176    3.306437   -0.107373
H       -1.399355    2.501429   -1.259044
H       -2.011074    3.118914    0.292000
S       -0.154930   -1.356592   -0.891933
C        0.171150   -2.798333    0.202056
H       -0.515672   -3.602332   -0.067913
H        1.194652   -3.123893    0.006921
H        0.049833   -2.529308    1.252242
Ni       1.063233    0.476578   -0.312853
C        2.712838   -0.554697   -0.453295
C        3.088361   -0.872382    0.992507
H        3.487410    0.035334   -0.950752
H        2.551324   -1.456235   -1.053435
H        2.266048   -1.384645    1.511469
H        3.276063    0.053551    1.552048
C        4.347766   -1.762378    1.073983
H        4.189860   -2.720561    0.566544
H        5.206096   -1.271188    0.603565
H        4.604518   -1.968851    2.118459
C        1.838462    2.032061   -1.521804
C        2.220842    2.275260   -0.224902
H        0.955309    2.500773   -1.947491
H        2.497024    1.538049   -2.228664
H        1.678061    2.977088    0.400967
H        3.203683    1.988952    0.134940

31
Ni-C-t_099, G=-1171.169739 a.u.
C        3.477110    1.999228   -0.309928
C        4.520677    1.079856   -0.028449
C        4.401292   -0.260161    0.253647
C        2.121236    1.797709   -0.372597
C        3.220577   -1.041002    0.330817
C        1.320215    0.614178   -0.179579
C        1.910067   -0.672869    0.146555
H        3.800438    3.018624   -0.506187
H        5.527442    1.488587   -0.038467
H        5.320810   -0.806318    0.444681
H        1.504170    2.660538   -0.609109
H        3.380044   -2.088546    0.572065
O        0.065846    0.751486   -0.309540
Cl       0.727148   -1.969539    0.336042
Ni      -1.372276   -0.525197   -0.181142
C       -2.641746    0.876538   -0.504066
C       -2.732564    1.749913    0.734403
H       -3.603118    0.447596   -0.797809
H       -2.168290    1.373748   -1.357704
H       -1.736123    2.102698    1.022984
H       -3.133530    1.178674    1.581649
C       -3.646150    2.969296    0.478248
H       -3.260447    3.587698   -0.339415
H       -4.662923    2.656932    0.217075
H       -3.703909    3.591679    1.377555
C       -2.586209   -2.055009   -0.863048
C       -2.805569   -1.862757    0.484787
H       -1.886016   -2.809538   -1.216722
H       -3.250647   -1.639222   -1.614660
H       -2.290814   -2.466371    1.230091
H       -3.655258   -1.290516    0.844821

31
Ni-C-t_100, G=-810.812944 a.u.
C        3.579662    1.797865   -0.249637
C        4.536818    0.793376    0.051420
C        4.311236   -0.536780    0.323852
C        2.210260    1.719151   -0.348445
C        3.070413   -1.219024    0.368377
C        1.328174    0.600125   -0.178551
C        1.819316   -0.717839    0.152134
H        3.995688    2.785949   -0.431079
H        5.572403    1.121733    0.067074
H        5.182375   -1.151175    0.532255
H        1.673671    2.631744   -0.594431
H        3.101010   -2.280046    0.604228
O        0.077325    0.781160   -0.324861
F        0.799628   -1.624003    0.264188
Ni      -1.254937   -0.596079   -0.159444
C       -2.659230    0.652179   -0.514468
C       -2.816306    1.569682    0.683880
H       -3.573170    0.108838   -0.767747
H       -2.249609    1.150850   -1.400194
H       -1.855863    2.034643    0.932268
H       -3.142837    1.002177    1.564751
C       -3.853877    2.676477    0.389734
H       -3.546386    3.289991   -0.463832
H       -4.837875    2.250775    0.165994
H       -3.958764    3.332674    1.260193
C       -2.266159   -2.294897   -0.726376
C       -2.479472   -2.058344    0.615761
H       -1.469864   -2.960774   -1.056241
H       -2.999560   -2.022926   -1.479958
H       -1.860492   -2.537493    1.373048
H       -3.392755   -1.591841    0.973207

35
Ni-C-t_101, G=-826.072462 a.u.
C        3.420691    2.138052   -0.228920
C        4.430293    1.183410    0.029526
C        4.260811   -0.164614    0.252657
C        2.058352    1.968157   -0.320039
C        3.068194   -0.926022    0.280616
C        1.241644    0.801090   -0.187346
C        1.760048   -0.533949    0.093739
H        3.769221    3.157208   -0.378027
H        5.449649    1.558068    0.054105
H        5.164262   -0.740405    0.434994
H        1.462164    2.852290   -0.529476
H        3.228900   -1.979111    0.481282
O        0.726914   -1.433128    0.159508
O       -0.016155    0.953447   -0.326340
C        0.998456   -2.822561    0.436280
H        1.630442   -3.250816   -0.346682
H        1.467969   -2.930105    1.417993
H        0.030213   -3.319075    0.437551
Ni      -1.271456   -0.475214   -0.205633
C       -2.695432    0.781072   -0.495381
C       -2.868340    1.638372    0.747191
H       -3.610605    0.253734   -0.778217
H       -2.298786    1.336415   -1.352251
H       -1.913171    2.099452    1.021670
H       -3.188565    1.023566    1.598815
C       -3.916552    2.747090    0.510905
H       -3.614896    3.407073   -0.309675
H       -4.895821    2.323448    0.262550
H       -4.031470    3.357696    1.412921
C       -2.329354   -2.114513   -0.866641
C       -2.546851   -1.943476    0.484804
H       -1.566463   -2.796657   -1.237538
H       -3.045773   -1.771393   -1.606802
H       -1.968970   -2.489662    1.228163
H       -3.445366   -1.460934    0.856671

33
Ni-C-t_102, G=-1053.511554 a.u.
C        3.294436   -2.437736    0.208324
C        1.931019   -2.397970    0.220695
C        1.250509   -1.135237    0.112039
C        2.073043    0.090924   -0.068100
C        3.507179   -0.022236   -0.057994
C        4.095196   -1.243892    0.073538
H        3.803389   -3.392346    0.307565
H        1.324222   -3.289867    0.333040
H        4.114516    0.870149   -0.167879
H        5.176553   -1.335196    0.073310
O       -0.014389   -1.082948    0.177089
C        2.252170    2.938035   -0.465115
H        2.895928    2.843086   -1.347359
H        1.652734    3.845471   -0.573735
H        2.883908    3.034492    0.424794
P        1.125705    1.484359   -0.330175
Ni      -1.138036    0.511795    0.150746
C       -2.615848   -0.671838    0.542367
C       -2.922883   -1.428379   -0.738408
H       -3.468447   -0.103584    0.922153
H       -2.188177   -1.300038    1.329669
H       -2.017100   -1.911372   -1.121417
H       -3.285016   -0.744216   -1.517092
C       -3.998937   -2.510479   -0.488248
H       -3.659220   -3.238768    0.255634
H       -4.933674   -2.066866   -0.129170
H       -4.212978   -3.047306   -1.418566
C       -2.083952    2.180361    1.033063
C       -2.411615    2.125692   -0.299984
H       -1.253636    2.788072    1.385033
H       -2.751480    1.801292    1.800586
H       -1.855357    2.692402   -1.042667
H       -3.353525    1.699070   -0.631951

39
Ni-C-t_103, G=-1132.106182 a.u.
C        3.159710    2.631475   -0.287680
C        1.828916    2.317183   -0.348307
C        1.149276    1.047522   -0.202432
C        4.282434    1.787208   -0.059241
C        1.816102   -0.220100    0.055645
C        4.281198    0.432581    0.158291
C        3.164321   -0.448466    0.207308
H        3.396536    3.682386   -0.436475
H        1.133978    3.131255   -0.537445
H        5.250572    2.281415   -0.058246
H        5.248186   -0.038375    0.314814
O       -0.117937    1.095353   -0.315721
C        0.956570   -2.365119    1.841146
H        0.699605   -1.648048    2.626324
H        0.330762   -3.254404    1.972168
H        2.004542   -2.661411    1.955072
H        3.446373   -1.482602    0.399339
C        1.270443   -2.897023   -0.992177
H        0.643416   -3.793205   -0.932329
H        1.225850   -2.515780   -2.016643
H        2.301205   -3.185489   -0.761810
P        0.605736   -1.628877    0.179732
Ni      -1.414500   -0.354018   -0.239879
C       -2.770661    1.010358   -0.503494
C       -2.917449    1.820507    0.777206
H       -3.720459    0.572549   -0.825652
H       -2.334296    1.591684   -1.323611
H       -1.939332    2.200548    1.095045
H       -3.294578    1.186830    1.592183
C       -3.881380    3.010617    0.591055
H       -3.520482    3.690779   -0.188514
H       -4.881948    2.669497    0.302858
H       -3.974241    3.580246    1.522475
C       -2.652506   -1.858192   -1.022649
C       -2.882837   -1.746244    0.328834
H       -1.966211   -2.603130   -1.416519
H       -3.298650   -1.377274   -1.750116
H       -2.390405   -2.404114    1.040122
H       -3.721785   -1.174360    0.712327

29
Ni-C-t_104, G=-1070.463199 a.u.
C       -1.495657    0.797239    0.192319
C       -2.064248   -0.548021   -0.202120
C       -3.486368   -0.681339   -0.311131
C       -4.285057    0.402101   -0.089795
C       -3.738302    1.700977    0.267019
C       -2.401936    1.903675    0.401841
H       -3.901579   -1.646446   -0.581253
H       -5.362650    0.306139   -0.181997
H       -4.430829    2.521265    0.430848
H       -1.975791    2.862969    0.674613
O       -0.260425    0.927650    0.340354
S       -0.992591   -1.781702   -0.498642
Ni       1.038551   -0.519847    0.116844
C        2.425748    0.744759    0.551428
C        2.599890    1.574883   -0.710578
H        3.344789    0.246002    0.867397
H        1.985367    1.300741    1.385418
H        1.637893    1.986869   -1.039887
H        2.989440    0.957946   -1.530947
C        3.578262    2.748327   -0.463562
H        3.204830    3.412502    0.322669
H        4.565309    2.382658   -0.162319
H        3.696737    3.334953   -1.380644
C        2.092889   -2.138856    0.998495
C        2.419857   -2.052914   -0.332840
H        1.293136   -2.792010    1.340807
H        2.731029   -1.720904    1.770839
H        1.902808   -2.650600   -1.080123
H        3.334456   -1.565319   -0.658066

31
Ni-C-t_105, G=-1109.406240 a.u.
C        3.500592    1.966578   -0.242567
C        4.502812    1.025088    0.022202
C        4.321732   -0.331104    0.265885
C        2.129144    1.793404   -0.326153
C        3.140137   -1.078940    0.308048
C        1.311154    0.637405   -0.176273
C        1.797722   -0.715514    0.123415
H        3.844415    2.986022   -0.407707
H        5.525148    1.394368    0.038654
H        5.227669   -0.904616    0.452709
H        1.539207    2.679877   -0.545494
H        3.278878   -2.136032    0.522061
O        0.049296    0.823314   -0.321244
S        0.583317   -1.937664    0.252953
Ni      -1.257780   -0.551177   -0.172364
C       -2.601402    0.816625   -0.510761
C       -2.715845    1.766037    0.676956
H       -3.572622    0.372228   -0.763221
H       -2.198141    1.323584   -1.396440
H       -1.722267    2.155165    0.928702
H       -3.074050    1.223026    1.564207
C       -3.665744    2.947843    0.406611
H       -3.319078    3.540832   -0.448398
H       -4.680022    2.597901    0.177681
H       -3.728736    3.614615    1.275938
C       -2.515833   -2.100297   -0.757404
C       -2.690238   -1.852300    0.588021
H       -1.851640   -2.888340   -1.099729
H       -3.187287   -1.682441   -1.500961
H       -2.168371   -2.441136    1.336969
H       -3.508098   -1.234926    0.946047

35
Ni-C-t_106, G=-1149.051101 a.u.
C        3.431107    2.200116   -0.205205
C        4.477654    1.236923   -0.184989
C        4.357772   -0.128451   -0.112194
C        2.073917    2.017607   -0.187482
C        3.168867   -0.904208   -0.036555
C        1.277628    0.811014   -0.145821
C        1.845260   -0.524696   -0.028021
H        3.759014    3.235963   -0.249360
H        5.487189    1.637114   -0.229378
H        5.280520   -0.702296   -0.107939
H        1.453013    2.909133   -0.219777
H        3.340169   -1.976970    0.019312
O        0.020307    0.977461   -0.205056
S        0.624725   -1.852761    0.088404
C        0.594233   -2.137135    1.909852
H        0.299324   -1.231310    2.442451
H       -0.139884   -2.927404    2.085110
H        1.575307   -2.480648    2.243022
Ni      -1.339089   -0.394562   -0.330769
C       -2.644143    1.013069   -0.509296
C       -2.833984    1.664022    0.852679
H       -3.581308    0.631520   -0.924312
H       -2.154521    1.672064   -1.234582
H       -1.866081    1.985192    1.255282
H       -3.258980    0.945564    1.567037
C       -3.771469    2.887150    0.763893
H       -3.364407    3.646782    0.087597
H       -4.762350    2.601775    0.393991
H       -3.898048    3.343981    1.751505
C       -2.481006   -1.761243   -1.415593
C       -2.818212   -1.847623   -0.083054
H       -1.747649   -2.434607   -1.853150
H       -3.076655   -1.185668   -2.117218
H       -2.376222   -2.608400    0.556327
H       -3.697722   -1.348832    0.312303

29
Ni-C-t_107, G=-1132.713133 a.u.
C       -1.884860   -0.793534   -0.143305
C       -1.887970    0.576364    0.198294
C       -3.167612    1.109920    0.496200
C       -4.310001    0.319200    0.450187
C       -4.246315   -1.037984    0.106300
C       -3.008266   -1.606047   -0.196732
H       -3.220050    2.161044    0.764693
H       -5.272163    0.766720    0.686835
H       -5.144333   -1.646683    0.072663
H       -2.918473   -2.653282   -0.468799
O       -0.795421    1.301422    0.242211
Cl      -0.265767   -1.461335   -0.525011
Ni       0.921572    0.548537   -0.171896
C        2.634848   -0.313362   -0.461510
C        3.039057   -1.102606    0.785105
H        3.411281    0.413068   -0.729979
H        2.484427   -0.973500   -1.328221
H        2.250692   -1.816593    1.057769
H        3.142332   -0.422569    1.642967
C        4.361418   -1.870037    0.599869
H        4.285203   -2.590493   -0.223226
H        5.185283   -1.184782    0.366650
H        4.628959   -2.422876    1.508594
C        1.560540    2.393886   -0.837549
C        1.808305    2.275093    0.516787
H        0.630903    2.833879   -1.184867
H        2.344307    2.242854   -1.573658
H        1.075382    2.626029    1.236770
H        2.798766    2.034121    0.890525

29
Ni-C-t_108, G=-772.348208 a.u.
C       -1.644162   -0.775262   -0.198738
C       -1.834708    0.562822    0.183737
C       -3.179253    0.916558    0.435880
C       -4.201106   -0.024200    0.303247
C       -3.940730   -1.344596   -0.081804
C       -2.620881   -1.734854   -0.341715
H       -3.389380    1.938844    0.736487
H       -5.225228    0.279615    0.505055
H       -4.747277   -2.063843   -0.181308
H       -2.361441   -2.744503   -0.644613
O       -0.809518    1.385485    0.289031
F       -0.292882   -1.106869   -0.449609
Ni       0.877639    0.581609   -0.138470
C        2.470118   -0.427544   -0.498237
C        2.684773   -1.412407    0.650633
H        3.362803    0.183443   -0.676292
H        2.210684   -0.944404   -1.435874
H        1.756290   -1.963325    0.853231
H        2.928356   -0.865322    1.572625
C        3.806956   -2.428497    0.365018
H        3.578908   -3.023123   -0.527442
H        4.762871   -1.920032    0.191483
H        3.939017   -3.119003    1.206835
C        1.657192    2.370045   -0.735051
C        1.882671    2.183626    0.619439
H        0.773415    2.903602   -1.072047
H        2.437103    2.188250   -1.468548
H        1.177377    2.572935    1.347737
H        2.849490    1.855613    0.989609

33
Ni-C-t_109, G=-787.607807 a.u.
C       -2.178819   -2.122543   -0.270836
C       -1.336237   -0.999770   -0.189129
C       -1.949659    0.244497    0.083673
C       -3.319095    0.382598    0.266659
C       -4.133059   -0.755121    0.178812
C       -3.556930   -1.997312   -0.088643
H       -1.720923   -3.084743   -0.480417
H       -3.764560    1.349805    0.474635
H       -5.205307   -0.659193    0.320246
H       -4.185654   -2.881453   -0.157353
O       -0.023146   -1.086997   -0.360522
O       -1.023243    1.296575    0.145382
C       -1.523233    2.598745    0.426396
H       -0.665901    3.272748    0.440039
H       -2.227535    2.918932   -0.350010
H       -2.019942    2.619359    1.403202
Ni       0.934179    0.488909   -0.212837
C        2.518078   -0.565352   -0.514287
C        2.814695   -1.445882    0.691798
H        3.360571    0.091931   -0.761691
H        2.234331   -1.153064   -1.392745
H        1.926204   -2.041817    0.923437
H        3.025577   -0.826378    1.575715
C        4.012922   -2.381836    0.445173
H        3.822732   -3.045142   -0.406906
H        4.926926   -1.814647    0.228845
H        4.207620   -3.009729    1.323219
C        1.785865    2.267589   -0.781232
C        1.986298    2.070376    0.573030
H        0.959366    2.871072   -1.149014
H        2.561244    2.046625   -1.507855
H        1.326982    2.516386    1.314056
H        2.927416    1.687302    0.954675

37
Ni-C-t_110, G=-1093.646534 a.u.
C        3.081817    2.740376   -0.147880
C        1.710722    2.585707   -0.291477
C        1.113280    1.302860   -0.197368
C        1.969918    0.195024    0.047021
C        3.354950    0.373355    0.188972
C        3.921142    1.639579    0.093538
H        3.513634    3.735940   -0.224619
H        1.062788    3.436864   -0.479003
H        3.994371   -0.488269    0.375902
H        4.992910    1.775704    0.203917
O       -0.194706    1.180186   -0.339261
C        1.896118   -2.509346   -1.076297
H        2.971769   -2.597464   -0.888561
H        1.448940   -3.508498   -1.021310
H        1.748555   -2.116852   -2.086862
C        1.556974   -2.144241    1.760597
H        2.643849   -2.242917    1.855955
H        1.189782   -1.517166    2.578508
H        1.105933   -3.138715    1.854094
P        1.080636   -1.372927    0.142134
Ni      -1.120437   -0.453955   -0.229680
C       -2.720947    0.626457   -0.526393
C       -3.026019    1.489914    0.690935
H       -3.574563   -0.008911   -0.797359
H       -2.423948    1.232462   -1.388974
H       -2.130646    2.064627    0.950353
H       -3.263126    0.856987    1.559846
C       -4.201404    2.456456    0.453369
H       -3.985905    3.135283   -0.380476
H       -5.123037    1.912881    0.209732
H       -4.397798    3.068003    1.343155
C       -2.065647   -2.209027   -0.839848
C       -2.276259   -2.022851    0.510246
H       -1.278086   -2.863809   -1.201327
H       -2.809946   -1.914363   -1.572771
H       -1.658098   -2.524631    1.249625
H       -3.194906   -1.579584    0.880797

31
Ni-C-t_111, G=-1109.412805 a.u.
C       -4.020979   -1.543170   -0.027857
C       -4.739070   -0.391159    0.258667
C       -4.218771    0.900435    0.433987
C       -2.641171   -1.710945   -0.209591
C       -2.909347    1.339308    0.368882
C       -1.583808   -0.797138   -0.161814
C       -1.690307    0.642818    0.110057
H       -4.605766   -2.455553   -0.127709
H       -5.816425   -0.496995    0.358265
H       -4.951778    1.674538    0.653876
H       -2.332081   -2.731167   -0.426772
H       -2.741081    2.399704    0.541175
O       -0.616673    1.334647    0.117684
S        0.025697   -1.385460   -0.450724
Ni       1.144408    0.521504   -0.208669
C        2.834142   -0.407761   -0.473495
C        3.286400   -1.156670    0.781282
H        3.587736    0.334176   -0.770109
H        2.699572   -1.096982   -1.316741
H        2.534984   -1.905729    1.059910
H        3.353952   -0.464131    1.633224
C        4.647973   -1.851165    0.599860
H        4.609513   -2.581660   -0.217366
H        5.434616   -1.125350    0.358227
H        4.949488   -2.382125    1.511582
C        1.889323    2.421423   -0.750556
C        2.091683    2.231578    0.593885
H        0.989274    2.911204   -1.110266
H        2.680737    2.257849   -1.475196
H        1.356898    2.573373    1.317210
H        3.052775    1.911613    0.983715

33
Ni-C-t_112, G=-1110.596033 a.u.
C        2.056740   -0.259273   -0.063831
C        1.375429    0.980853   -0.168060
C        2.179371    2.146263   -0.234955
C        3.564701    2.061123   -0.207515
C        4.218478    0.822392   -0.116389
C        3.454474   -0.338622   -0.049439
H        1.674019    3.104401   -0.312367
H        4.152311    2.974615   -0.264411
H        5.302800    0.767704   -0.106262
H        3.933776   -1.312744    0.010796
O        0.061231    1.079519   -0.201757
S        1.036143   -1.719649    0.031826
C        0.968639   -2.004822    1.850516
H        0.322197   -2.868295    2.031746
H        1.974045   -2.224930    2.215602
H        0.569178   -1.124604    2.358436
Ni      -1.038447   -0.424942   -0.335726
C       -2.505776    0.829043   -0.510863
C       -2.764611    1.521592    0.820435
H       -3.401161    0.320072   -0.888402
H       -2.124298    1.522029   -1.267118
H       -1.831029    1.969626    1.176294
H       -3.080203    0.788996    1.578268
C       -3.846017    2.613216    0.709809
H       -3.548953    3.385784   -0.009215
H       -4.803230    2.195439    0.373769
H       -4.013876    3.100903    1.678051
C       -2.050226   -1.944956   -1.310317
C       -2.330930   -2.011031    0.039341
H       -1.272042   -2.562539   -1.750545
H       -2.730096   -1.467124   -2.008471
H       -1.792809   -2.697524    0.687880
H       -3.243871   -1.589879    0.448721

33
Ni-C-t_113, G=-1172.349799 a.u.
C        4.195215   -0.243157   -0.761158
C        3.179348    0.716135   -0.747408
C        1.948151    0.414441   -0.161739
C        1.769371   -0.856337    0.391648
C        2.769784   -1.819137    0.382903
C        3.998320   -1.503882   -0.200284
H        5.146299    0.005980   -1.220466
H        3.355505    1.685341   -1.197652
H        2.591178   -2.792850    0.826394
H        4.790827   -2.244417   -0.214148
O        0.879677    1.301130   -0.103383
C        1.190286    2.691873   -0.348474
H        0.313422    3.263227   -0.050804
H        2.044989    2.992870    0.261973
H        1.398336    2.856013   -1.409294
Cl       0.208274   -1.240416    1.141672
Ni      -1.148646    0.490266    0.222467
C       -2.709496   -0.625161    0.255189
C       -2.633719   -1.425503   -1.035842
H       -3.627984   -0.040593    0.341030
H       -2.582624   -1.229874    1.161131
H       -1.659000   -1.920098   -1.137233
H       -2.752970   -0.765247   -1.904275
C       -3.739225   -2.507640   -1.073842
H       -3.629233   -3.213857   -0.244514
H       -4.734856   -2.056821   -1.010566
H       -3.677389   -3.069236   -2.011575
C       -2.148856    2.166329    0.864800
C       -2.220184    2.082972   -0.514941
H       -1.376739    2.751046    1.361566
H       -2.976045    1.853655    1.495240
H       -1.520812    2.617591   -1.153221
H       -3.112858    1.712227   -1.009156

33
Ni-C-t_114, G=-811.990670 a.u.
C       -4.196300   -0.490087    0.230987
C       -3.283966    0.561184    0.382355
C       -1.932634    0.330642    0.127900
C       -1.550834   -0.948099   -0.267165
C       -2.424741   -2.001381   -0.424236
C       -3.778913   -1.759317   -0.167696
H       -5.246383   -0.303621    0.430564
H       -3.635502    1.536815    0.695145
H       -2.056964   -2.972616   -0.737226
H       -4.497367   -2.563793   -0.281218
O       -0.911614    1.265733    0.233586
F       -0.191702   -1.139837   -0.510330
C       -1.299083    2.611440    0.585331
H       -0.388467    3.207454    0.572158
H       -2.006375    3.001981   -0.151111
H       -1.737339    2.626406    1.586802
Ni       1.078039    0.491379   -0.189216
C        2.567516   -0.655565   -0.460053
C        2.660764   -1.495527    0.803326
H        3.494377   -0.131471   -0.702542
H        2.211177   -1.210440   -1.339250
H        1.676906   -1.896361    1.081690
H        3.013698   -0.885333    1.643809
C        3.630006   -2.684597    0.601391
H        3.287653   -3.340817   -0.205415
H        4.636899   -2.333542    0.353721
H        3.690775   -3.275613    1.520885
C        1.969290    2.144719   -0.982899
C        2.253745    2.062124    0.371491
H        1.136349    2.741413   -1.350268
H        2.689590    1.829227   -1.732254
H        1.664524    2.602998    1.109204
H        3.210501    1.688150    0.723237

41
Ni-C-t_115, G=-1133.304638 a.u.
C        3.350272    1.114099   -0.556935
C        2.070726    0.653421   -0.238440
C        1.847577   -0.710874    0.013884
C        2.929374   -1.600670   -0.050837
C        4.209817   -1.149911   -0.363680
C        4.410340    0.206217   -0.617071
H        3.543415    2.158720   -0.762600
H        2.769475   -2.657411    0.144644
H        5.038933   -1.848122   -0.411017
H        5.401126    0.573349   -0.866592
C        0.205295   -1.916283    2.122450
H       -0.785044   -2.287826    2.403228
H        0.927072   -2.735907    2.198673
H        0.491420   -1.124033    2.819583
C        1.225226    2.907073   -0.340262
H        0.285331    3.426711   -0.176655
H        1.963396    3.255065    0.387513
H        1.575304    3.096153   -1.358963
C       -0.173741   -2.717679   -0.647295
H        0.548450   -3.512701   -0.437276
H       -1.178620   -3.100246   -0.446400
H       -0.104355   -2.444487   -1.703472
O        0.963436    1.501392   -0.152825
P        0.153027   -1.245541    0.406633
Ni      -1.056871    0.605188    0.205561
C       -2.683699   -0.450848    0.282897
C       -3.167479   -0.707511   -1.144339
H       -3.392703    0.160776    0.851186
H       -2.553355   -1.387978    0.834361
H       -2.436585   -1.310751   -1.696472
H       -3.263733    0.234734   -1.698771
C       -4.528706   -1.432121   -1.158897
H       -4.467795   -2.401672   -0.651635
H       -5.299378   -0.838320   -0.655095
H       -4.858205   -1.609339   -2.188278
C       -1.856439    2.362831    1.211254
C       -2.221251    2.464313   -0.098287
H       -0.949365    2.824809    1.594407
H       -2.533279    1.961027    1.959357
H       -1.634430    3.019426   -0.825307
H       -3.201440    2.142396   -0.433665

35
Ni-C-t_116, G=-1149.031798 a.u.
C       -3.890944   -1.901015   -0.146183
C       -4.751024   -0.847073    0.212874
C       -4.385016    0.460040    0.460012
C       -2.519930   -1.888372   -0.320790
C       -3.107474    1.054356    0.409180
C       -1.547238   -0.854027   -0.210954
C       -1.861457    0.518726    0.112675
H       -4.364793   -2.866574   -0.304487
H       -5.806282   -1.088498    0.304299
H       -5.186453    1.142695    0.729729
H       -2.086146   -2.847314   -0.592067
H       -3.125273    2.110033    0.647249
O       -0.757014    1.333233    0.117958
C       -0.925685    2.746915    0.373152
H       -1.596808    3.190150   -0.367149
H       -1.298461    2.910356    1.387837
H        0.061563    3.187733    0.274620
S        0.068641   -1.352712   -0.507753
Ni       1.337647    0.450760   -0.241145
C        2.899790   -0.694035   -0.428185
C        3.202457   -1.393242    0.890027
H        3.722007   -0.049041   -0.751227
H        2.664325   -1.391770   -1.238532
H        2.364353   -2.035031    1.184400
H        3.333865   -0.658765    1.695873
C        4.482430   -2.248117    0.779519
H        4.377167   -3.019148    0.008605
H        5.353052   -1.632860    0.526463
H        4.687288   -2.747838    1.732420
C        2.301142    2.184661   -0.930829
C        2.523185    2.072052    0.420527
H        1.494840    2.795332   -1.332224
H        3.034139    1.851014   -1.658737
H        1.911666    2.596121    1.151604
H        3.442305    1.644438    0.807622

33
Ni-C-t_117, G=-1110.584736 a.u.
C       -4.367182   -0.290393    0.400821
C       -3.364978    0.684267    0.421686
C       -2.048684    0.324904    0.130798
C       -1.700931   -0.999556   -0.184462
C       -2.727117   -1.957151   -0.196481
C       -4.046395   -1.610785    0.090810
H       -5.390370   -0.006789    0.629104
H       -3.629180    1.705761    0.667263
H       -2.470307   -2.984422   -0.438107
H       -4.819968   -2.373481    0.073205
O       -0.991615    1.244633    0.134847
C       -1.340555    2.605304    0.394843
H       -0.426551    3.190669    0.323223
H       -2.061367    2.966153   -0.346709
H       -1.760963    2.710931    1.400862
S       -0.038750   -1.462216   -0.568828
Ni       1.013436    0.442720   -0.255398
C        2.673141   -0.560418   -0.451305
C        3.091887   -1.221240    0.859223
H        3.428341    0.158330   -0.792893
H        2.522727   -1.297747   -1.245902
H        2.329306   -1.945960    1.163575
H        3.148900   -0.475542    1.665093
C        4.454910   -1.927936    0.738763
H        4.425898   -2.707871   -0.031348
H        5.249496   -1.221560    0.467454
H        4.736660   -2.402163    1.686801
C        1.820508    2.256625   -0.881641
C        2.046334    2.122173    0.471961
H        0.972195    2.815696   -1.268457
H        2.585985    2.013535   -1.611386
H        1.391530    2.575302    1.211520
H        2.998767    1.766611    0.850228

37
Ni-C-t_118, G=-1150.242053 a.u.
C       -4.281963   -0.098995   -0.628240
C       -3.339418    0.803741   -0.122775
C       -2.039107    0.364741    0.115078
C       -1.686270   -0.969673   -0.143976
C       -2.632851   -1.858555   -0.656853
C       -3.937174   -1.422236   -0.897977
H       -5.293097    0.248539   -0.816055
H       -3.629055    1.830517    0.067210
H       -2.345549   -2.884935   -0.863596
H       -4.674097   -2.111875   -1.295831
O       -1.023645    1.181943    0.599927
C       -1.413737    2.422726    1.222876
H       -0.531619    2.796319    1.740804
H       -1.744506    3.149059    0.474355
H       -2.210858    2.238852    1.947830
S       -0.006221   -1.513203    0.165633
C       -0.022885   -1.733467    1.995355
H        0.993359   -1.995391    2.297878
H       -0.340717   -0.815428    2.490877
H       -0.700428   -2.555138    2.235765
Ni       0.985382    0.552948   -0.149115
C        2.586657   -0.275912   -0.845970
C        3.386748   -0.985105    0.238761
H        3.179007    0.503073   -1.333923
H        2.204154   -0.961022   -1.611569
H        2.808554   -1.810779    0.672665
H        3.619251   -0.295254    1.061501
C        4.707032   -1.551613   -0.324137
H        4.516868   -2.270513   -1.128223
H        5.340813   -0.753409   -0.725560
H        5.268063   -2.064263    0.464436
C        1.312749    2.389123   -1.142717
C        1.957228    2.418212    0.068459
H        0.308888    2.790696   -1.257059
H        1.836395    2.147397   -2.062832
H        1.492006    2.861496    0.945293
H        3.018490    2.207320    0.154399

37
Ni-C-t_119, G=-1478.401577 a.u.
C       -4.281759   -0.154040    0.285203
C       -3.178440    0.663233    0.521078
C       -1.883801    0.276876    0.130291
C       -1.757439   -0.963783   -0.507484
C       -2.843404   -1.798482   -0.756511
C       -4.113071   -1.384360   -0.352982
H       -5.269652    0.168245    0.598499
H       -3.325895    1.618169    1.017616
H       -2.699821   -2.750871   -1.255019
H       -4.967422   -2.027349   -0.540209
P       -0.427704    1.358293    0.431147
C       -0.586127    1.878454    2.196201
H        0.234277    2.560460    2.441966
H       -1.533887    2.390108    2.389636
H       -0.515381    1.003731    2.848976
C       -0.821509    2.905061   -0.499407
H       -0.055462    3.661755   -0.300181
H       -0.842659    2.702002   -1.574071
H       -1.793521    3.309760   -0.201040
Cl      -0.162988   -1.541614   -1.056336
Ni       1.534091    0.187741   -0.165389
C        2.982192   -1.080729   -0.061616
C        2.504688   -1.291867    1.341330
H        3.969135   -0.638859   -0.186727
H        2.799845   -1.896033   -0.765261
H        1.532555   -0.683735    1.495398
H        3.184843   -0.832945    2.065730
C        2.133300   -2.732132    1.728076
H        1.417474   -3.160124    1.019864
H        3.031460   -3.356924    1.725735
H        1.693629   -2.769896    2.729332
C        2.280303    1.094222   -1.878800
C        2.743711    1.783711   -0.773331
H        1.401340    1.432594   -2.421509
H        2.905461    0.366933   -2.387948
H        2.252034    2.689421   -0.431026
H        3.741599    1.612866   -0.380677

39
Ni-C-t_120, G=-1455.070447 a.u.
C       -3.811087   -2.251688   -0.271693
C       -2.439548   -2.192675   -0.351324
C       -1.528515   -1.090512   -0.208244
C       -4.746947   -1.218024   -0.010887
C       -1.925178    0.260906    0.098700
C       -4.474366    0.104982    0.241072
C       -3.205906    0.741151    0.296385
H       -4.240954   -3.237067   -0.434740
H       -1.948289   -3.137972   -0.568314
H       -5.792980   -1.513629   -0.005992
H       -5.326341    0.753483    0.428274
C       -0.604475    1.967636    2.039889
H       -0.381825    1.109633    2.680831
H        0.146669    2.740741    2.232180
H       -1.590045    2.366285    2.301414
H       -3.275751    1.800018    0.536584
C       -1.062733    2.973584   -0.644151
H       -0.274371    3.730432   -0.568268
H       -1.211608    2.740349   -1.702748
H       -1.982725    3.406269   -0.238789
S        0.123095   -1.524658   -0.435638
P       -0.503698    1.461623    0.261973
Ni       1.440675    0.286017   -0.314107
C        2.941678   -0.982821   -0.470398
C        3.258307   -1.499237    0.931651
H        3.794806   -0.447223   -0.899051
H        2.671705   -1.790970   -1.159053
H        2.408294   -2.067245    1.330016
H        3.422308   -0.660272    1.624019
C        4.511279   -2.398227    0.942394
H        4.374079   -3.269162    0.292093
H        5.394388   -1.852225    0.591686
H        4.718013   -2.760503    1.955644
C        2.507867    1.783507   -1.414438
C        2.819411    1.932752   -0.088032
H        1.728247    2.380819   -1.880233
H        3.141978    1.220796   -2.091019
H        2.319934    2.675027    0.528728
H        3.712797    1.486125    0.336807

37
Ni-C-t_121, G=-1416.627666 a.u.
C       -4.385908   -0.892119    0.239434
C       -3.504092    0.182828    0.313283
C       -2.130923   -0.002797    0.096160
C       -1.619375   -1.283573   -0.199095
C       -2.522442   -2.362687   -0.268706
C       -3.882665   -2.165887   -0.053496
H       -5.448649   -0.743500    0.407452
H       -3.888863    1.174815    0.542434
H       -2.142951   -3.354979   -0.494633
H       -4.560351   -3.014010   -0.113822
P       -0.897418    1.331478    0.179287
C       -1.113188    2.061544    1.870517
H       -0.478578    2.947415    1.983315
H       -2.153263    2.349717    2.056635
H       -0.812573    1.322588    2.619139
C       -1.571470    2.674372   -0.907232
H       -0.937852    3.565730   -0.839135
H       -1.575750    2.328751   -1.945380
H       -2.592396    2.952193   -0.624935
S        0.108553   -1.583071   -0.492443
Ni       1.193093    0.352692   -0.283834
C        2.829073   -0.745688   -0.490490
C        3.258196   -1.354855    0.844232
H        3.615082   -0.087425   -0.885059
H        2.642047   -1.523977   -1.238471
H        2.473935   -2.028716    1.207800
H        3.366033   -0.569724    1.608237
C        4.586031   -2.127966    0.744363
H        4.506548   -2.948580    0.021288
H        5.404049   -1.474408    0.415540
H        4.869448   -2.559228    1.712908
C        2.131560    2.074986   -1.075204
C        2.384272    2.032075    0.276141
H        1.333110    2.689710   -1.480583
H        2.842052    1.688131   -1.797880
H        1.798778    2.618789    0.978344
H        3.303562    1.606912    0.664502

41
Ni-C-t_122, G=-1456.287257 a.u.
C        4.392166   -0.506452   -0.531039
C        3.432942    0.504771   -0.501232
C        2.086630    0.209537   -0.235805
C        1.727360   -1.128917   -0.003616
C        2.682517   -2.150204   -0.054014
C        4.016578   -1.833761   -0.308843
H        5.429615   -0.261114   -0.736270
H        3.738129    1.530877   -0.687780
H        2.386606   -3.184177    0.097118
H        4.759293   -2.624803   -0.344189
P        0.771371    1.487995   -0.216657
C        0.864820    2.273437   -1.887688
H        0.155570    3.105857   -1.941476
H        1.868901    2.655952   -2.097110
H        0.597149    1.541989   -2.655665
C        1.401064    2.813542    0.906734
H        0.692324    3.648484    0.919711
H        1.501439    2.426400    1.924984
H        2.373215    3.193987    0.577796
S        0.006493   -1.589147    0.314824
C        0.069615   -1.948024    2.119516
H        0.406792   -1.073318    2.677840
H       -0.941642   -2.225237    2.423912
H        0.744907   -2.789900    2.284900
Ni      -1.245900    0.334926    0.249910
C       -2.829864   -0.825792    0.187282
C       -3.031916   -1.049505   -1.309557
H       -3.681982   -0.310693    0.640581
H       -2.679281   -1.768257    0.725843
H       -2.181188   -1.597678   -1.734771
H       -3.083911   -0.087905   -1.841720
C       -4.326363   -1.838423   -1.603678
H       -4.302024   -2.822850   -1.124111
H       -5.207896   -1.303378   -1.234111
H       -4.446970   -1.988203   -2.682017
C       -2.221527    1.677840    1.590310
C       -2.478096    2.096429    0.308445
H       -1.402878    2.104843    2.164647
H       -2.931094    1.074263    2.145886
H       -1.902426    2.894955   -0.149899
H       -3.397444    1.821540   -0.199789

31
Ni-C-t_123, G=-1494.129265 a.u.
C        3.966935    1.790937   -0.211297
C        4.853763    0.743138    0.130082
C        4.525059   -0.563623    0.413240
C        2.595363    1.777763   -0.344336
C        3.241747   -1.156348    0.428253
C        1.622824    0.733672   -0.190412
C        2.002938   -0.604442    0.169451
H        4.434375    2.754663   -0.397104
H        5.907944    1.003695    0.172311
H        5.342288   -1.236496    0.657437
H        2.152100    2.731557   -0.617943
H        3.233303   -2.212426    0.683136
S        0.005856    1.226792   -0.475404
Cl       0.685000   -1.777090    0.319020
Ni      -1.412317   -0.504794   -0.208901
C       -2.888848    0.729206   -0.455094
C       -3.164925    1.468721    0.846244
H       -3.745211    0.132891   -0.782175
H       -2.587396    1.392372   -1.273289
H       -2.289035    2.053350    1.150730
H       -3.367530    0.758106    1.658508
C       -4.376326    2.413812    0.695428
H       -4.198135    3.163062   -0.083405
H       -5.283799    1.859602    0.431735
H       -4.563407    2.940996    1.637050
C       -2.462786   -2.201414   -0.928863
C       -2.696075   -2.082238    0.418735
H       -1.679943   -2.853404   -1.310714
H       -3.161055   -1.819237   -1.667116
H       -2.114605   -2.646331    1.145046
H       -3.591722   -1.601412    0.799553

35
Ni-C-t_124, G=-1472.012096 a.u.
C        3.945462    1.920491   -0.174812
C        4.830449    0.812634   -0.143383
C        4.494369   -0.516649   -0.048058
C        2.570172    1.946736   -0.165181
C        3.198102   -1.085217    0.046789
C        1.596580    0.890196   -0.121349
C        1.944844   -0.500255    0.035309
H        4.423746    2.895501   -0.227108
H        5.890195    1.048984   -0.193380
H        5.312780   -1.231352   -0.032926
H        2.127369    2.938280   -0.214242
H        3.195869   -2.169017    0.135713
S       -0.027044    1.422005   -0.264738
S        0.577978   -1.681589    0.200101
C        0.464029   -1.787102    2.037572
H        0.266854   -0.803731    2.467785
H       -0.366567   -2.461640    2.257723
H        1.387689   -2.210900    2.435940
Ni      -1.371290   -0.377868   -0.350247
C       -2.869289    0.862906   -0.521380
C       -3.273939    1.327954    0.874407
H       -3.686061    0.334124   -1.021984
H       -2.551562    1.690331   -1.165117
H       -2.449892    1.872449    1.351942
H       -3.493648    0.464942    1.518974
C       -4.517493    2.239520    0.827291
H       -4.327123    3.132599    0.222181
H       -5.377366    1.715793    0.394937
H       -4.792403    2.565631    1.836374
C       -2.308318   -1.859235   -1.567133
C       -2.698469   -2.061877   -0.267918
H       -1.475478   -2.412003   -1.995128
H       -2.918830   -1.298314   -2.267243
H       -2.205531   -2.806717    0.352677
H       -3.637891   -1.671929    0.111062

29
Ni-C-t_125, G=-1455.686159 a.u.
C       -2.973918   -1.635286   -0.486213
C       -1.925541   -0.745971   -0.271304
C       -2.067697    0.518144    0.316871
C       -3.385608    0.864845    0.689882
C       -4.454638   -0.000782    0.486778
C       -4.258098   -1.255507   -0.100765
H       -2.787760   -2.600033   -0.947208
H       -3.547364    1.835846    1.147741
H       -5.452525    0.305050    0.789270
H       -5.092168   -1.931864   -0.260520
S       -0.731019    1.627250    0.612861
Cl      -0.292325   -1.257557   -0.786031
Ni       1.132082    0.525849   -0.173406
C        2.687958   -0.638421   -0.392712
C        2.861747   -1.336633    0.954052
H        3.585006   -0.074294   -0.670959
H        2.468167   -1.346447   -1.203083
H        1.934950   -1.852509    1.239374
H        3.053083   -0.592555    1.740306
C        4.014809   -2.360308    0.948610
H        3.838904   -3.145314    0.203842
H        4.968717   -1.877298    0.705950
H        4.118080   -2.840646    1.929048
C        2.015230    2.047367   -1.238288
C        2.314454    2.183693    0.109415
H        1.179056    2.587224   -1.673109
H        2.718114    1.596985   -1.932038
H        1.744038    2.861092    0.737987
H        3.267045    1.846597    0.507554

33
Ni-C-t_126, G=-1433.570641 a.u.
C        1.879480   -0.726408   -0.021522
C        2.100668    0.639788   -0.286163
C        3.418513    1.021863   -0.612105
C        4.443878    0.083928   -0.679301
C        4.197074   -1.271384   -0.428846
C        2.904474   -1.675421   -0.103697
H        3.621107    2.068457   -0.818531
H        5.447736    0.411081   -0.938356
H        4.998021   -2.001649   -0.494170
H        2.684871   -2.723572    0.083138
S        0.223836   -1.263367    0.418331
S        0.802095    1.830688   -0.229586
C        0.347680   -1.256754    2.255286
H        0.674105   -0.274320    2.600304
H       -0.642714   -1.488949    2.653108
H        1.059803   -2.026675    2.560740
Ni      -1.097896    0.566080    0.130269
C       -2.664165   -0.629996    0.246054
C       -2.924022   -1.263606   -1.122024
H       -3.536895   -0.051018    0.575347
H       -2.491359   -1.407451    1.004770
H       -2.048896   -1.846066   -1.439744
H       -3.056991   -0.480173   -1.882257
C       -4.161316   -2.179931   -1.137912
H       -4.048924   -3.003224   -0.421976
H       -5.067437   -1.624978   -0.865301
H       -4.320521   -2.617173   -2.131500
C       -2.155642    2.218337    0.940695
C       -2.342151    2.201828   -0.420379
H       -1.382528    2.834026    1.389927
H       -2.881196    1.777069    1.616859
H       -1.726486    2.807906   -1.077576
H       -3.222307    1.745868   -0.862730

33
Ni-C-t_127, G=-1495.338930 a.u.
C        2.907217   -1.162037    0.941150
C        1.769588   -0.422236    0.634854
C        1.770247    0.544620   -0.380978
C        2.951412    0.746717   -1.107783
C        4.099290    0.010868   -0.812557
C        4.076420   -0.937803    0.210125
H        2.879840   -1.901044    1.734600
H        2.961202    1.481617   -1.906791
H        5.006544    0.177843   -1.384070
H        4.966302   -1.514049    0.443124
S        0.325523    1.525200   -0.803502
C        0.457598    2.907067    0.404409
H        1.386114    3.449053    0.216300
H       -0.389087    3.573680    0.221316
H        0.433517    2.533851    1.429773
Cl       0.298634   -0.735309    1.574736
Ni      -1.514361    0.143025   -0.075566
C       -2.641087   -1.391584   -0.006206
C       -1.793559   -1.932829   -1.124021
H       -3.689497   -1.200804   -0.229887
H       -2.505114   -1.859786    0.972188
H       -0.905019   -1.229194   -1.291074
H       -2.326327   -1.885454   -2.078712
C       -1.170844   -3.318087   -0.880240
H       -0.604149   -3.337753    0.055729
H       -1.960726   -4.072377   -0.817044
H       -0.499315   -3.593591   -1.698725
C       -2.796110    1.349799    0.997855
C       -3.056283    1.504908   -0.353287
H       -2.152699    2.046593    1.529508
H       -3.418213    0.709813    1.617017
H       -2.623925    2.325454   -0.920927
H       -3.885806    0.992092   -0.830879

35
Ni-C-t_128, G=-764.268296 a.u.
C       -3.083709    1.635971   -0.394156
C       -0.691739    2.171371    0.141070
C       -3.717894    0.447885   -0.516165
C       -1.544111   -0.045071   -0.047814
H       -4.750900    0.220983   -0.731596
N       -2.766299   -0.555651   -0.297743
N       -1.756851    1.315513   -0.108599
C       -3.102255   -1.979882   -0.370551
H       -4.088979   -2.138156    0.069462
H       -3.113161   -2.314566   -1.411878
H       -2.369997   -2.554273    0.193652
H       -0.914208    3.238239    0.144094
H       -3.443517    2.650085   -0.477270
N        0.461944    1.671869    0.364037
C        1.549708    2.599010    0.684226
H        1.895060    2.407339    1.703844
H        2.385162    2.432975    0.001696
H        1.225298    3.642321    0.607053
Ni       0.484855   -0.373909    0.293013
C        2.424577   -0.409157    0.381528
C        2.960768   -0.160388   -1.029882
H        2.790838   -1.364202    0.771526
H        2.730861    0.370334    1.087029
H        2.529835    0.754663   -1.460504
H        2.656305   -0.976079   -1.699782
C        4.498259   -0.047031   -1.058669
H        4.846305    0.786986   -0.438268
H        4.966412   -0.961874   -0.679077
H        4.857250    0.117920   -2.080538
C        0.347523   -2.244311    1.276662
C        0.515504   -2.471406   -0.066339
H       -0.638324   -2.198836    1.731171
H        1.183846   -2.298650    1.966222
H       -0.326452   -2.635094   -0.730936
H        1.491072   -2.714726   -0.473592

31
Ni-C-t_129, G=-744.860873 a.u.
C       -3.039660   -1.715063    0.082124
C       -0.610318   -2.213207   -0.352291
C       -3.656758   -0.538665    0.316488
C       -1.450005   -0.023497    0.046731
H       -4.696956   -0.315150    0.500742
N       -2.674055    0.466733    0.288107
N       -1.686644   -1.391156   -0.082896
C       -2.997020    1.879011    0.509832
H       -3.759266    2.197162   -0.205817
H       -3.371256    2.017956    1.527563
H       -2.097588    2.474539    0.368103
O        0.513791   -1.738237   -0.465633
H       -0.813143   -3.284117   -0.456114
H       -3.419158   -2.723527    0.016624
Ni       0.601520    0.316886   -0.235435
C        2.505668    0.152504   -0.470722
C        3.073583   -0.464086    0.802540
H        2.998355    1.095047   -0.726099
H        2.557582   -0.528112   -1.330711
H        2.516614   -1.369535    1.076039
H        2.975847    0.236148    1.643475
C        4.562799   -0.836194    0.637090
H        4.697583   -1.568472   -0.166234
H        5.165423    0.046138    0.395684
H        4.953491   -1.271023    1.563489
C        0.602633    2.275141   -0.974895
C        0.837153    2.299873    0.381837
H       -0.397862    2.391734   -1.382462
H        1.416651    2.356696   -1.688351
H        0.033830    2.446055    1.098444
H        1.843401    2.407598    0.773984

31
Ni-C-t_130, G=-1067.819335 a.u.
C        3.283512   -1.377829   -0.298575
C        1.026803   -2.282659    0.189753
C        3.723604   -0.116031   -0.467360
C        1.480344    0.069379   -0.066335
H        4.712560    0.262899   -0.676535
N        2.618090    0.738923   -0.316956
N        1.908037   -1.263490   -0.051803
C        2.750363    2.191585   -0.470979
H        3.741675    2.493474   -0.128456
H        2.631025    2.471729   -1.521462
H        2.001940    2.695752    0.135982
H        1.453311   -3.284050    0.199028
H        3.797383   -2.326530   -0.322657
S       -0.570636   -2.007898    0.453002
Ni      -0.566837    0.292457    0.267090
C       -2.517096    0.158659    0.443953
C       -3.094436   -0.213821   -0.922283
H       -2.917054    1.115481    0.792733
H       -2.754000   -0.591355    1.208636
H       -2.716029   -1.189744   -1.255118
H       -2.777714    0.512061   -1.684820
C       -4.635771   -0.264856   -0.896720
H       -4.992206   -1.008667   -0.175865
H       -5.058736    0.706231   -0.616373
H       -5.027847   -0.533123   -1.883783
C       -0.566759    2.220379    1.211042
C       -0.790257    2.394533   -0.128948
H        0.429754    2.274347    1.640949
H       -1.385551    2.202486    1.923130
H        0.013748    2.611930   -0.824472
H       -1.795393    2.520579   -0.517438

34
Ni-C-t_131, G=-747.068337 a.u.
C       -2.020196   -0.518374   -0.126600
C       -3.378873   -0.214955   -0.159566
C       -3.787063    1.094452    0.105553
C       -2.814218    2.045582    0.392006
C       -1.469577    1.661937    0.405673
N       -1.066269    0.410650    0.153100
H       -4.839391    1.359336    0.087341
H       -4.100220   -0.992896   -0.388426
H       -3.075552    3.076552    0.604338
H       -0.697459    2.388097    0.624968
C       -1.525152   -1.868889   -0.394936
H       -2.248911   -2.647956   -0.649243
N       -0.267570   -2.100101   -0.331769
C        0.210693   -3.446311   -0.635382
H        0.815521   -3.415795   -1.547953
H        0.846317   -3.804755    0.179868
H       -0.612771   -4.153786   -0.781377
Ni       0.807415   -0.377505    0.184962
C        1.665602    1.329376    0.474053
C        1.716563    2.082211   -0.855340
H        2.673186    1.198700    0.879636
H        1.073395    1.839925    1.243049
H        0.713454    2.194482   -1.287162
H        2.298185    1.506963   -1.588619
C        2.355753    3.477486   -0.703288
H        1.783664    4.103487   -0.008609
H        3.379008    3.403161   -0.319360
H        2.393737    3.991865   -1.669586
C        2.320361   -1.381535    1.255393
C        2.709509   -1.278214   -0.057782
H        1.811551   -2.267135    1.627573
H        2.678418   -0.690549    2.011830
H        2.542081   -2.087631   -0.761625
H        3.394624   -0.502363   -0.383591

32
Ni-C-t_132, G=-708.566060 a.u.
C       -2.140205    0.945500   -0.154612
C       -3.519823    0.963035   -0.441143
C       -3.903168   -0.377173   -0.559963
C       -2.741170   -1.144999   -0.339592
N       -1.678349   -0.354049   -0.095346
H       -4.146508    1.840004   -0.547323
H       -4.892216   -0.760583   -0.775917
H       -2.652442   -2.226453   -0.346016
C       -1.169689    1.939992    0.084617
H       -1.447492    2.997414    0.092166
N        0.071979    1.588084    0.312069
C        1.037402    2.627144    0.631038
H        0.592258    3.625480    0.528673
H        1.397629    2.516529    1.661182
H        1.906752    2.569377   -0.031346
Ni       0.295153   -0.388496    0.256502
C        2.227054   -0.264638    0.430622
C        2.869158    0.030170   -0.928676
H        2.635705   -1.198091    0.840638
H        2.450259    0.528681    1.153833
H        2.416504    0.922520   -1.382035
H        2.661852   -0.792210   -1.628377
C        4.393082    0.231853   -0.845825
H        4.643313    1.077944   -0.193833
H        4.885852   -0.657551   -0.434193
H        4.826298    0.429209   -1.834469
C        0.216442   -2.308112    1.104599
C        0.457974   -2.433973   -0.241909
H       -0.793305   -2.350394    1.500602
H        1.022496   -2.356828    1.829967
H       -0.352022   -2.587727   -0.947688
H        1.463020   -2.590459   -0.619922

30
Ni-C-t_133, G=-727.653580 a.u.
C       -1.868924   -1.061324   -0.098616
C       -3.201496   -1.447466    0.018597
C       -4.154193   -0.466566    0.316402
C       -3.726154    0.846601    0.479868
C       -2.361658    1.145885    0.342238
N       -1.445299    0.219704    0.060252
H       -5.202879   -0.727007    0.416779
H       -3.485113   -2.486459   -0.119640
H       -4.427079    1.641621    0.711572
H       -2.007817    2.165432    0.464386
C       -0.788731   -2.005606   -0.406667
H       -1.019617   -3.068452   -0.556263
O        0.378703   -1.616313   -0.499991
Ni       0.670892    0.347363   -0.220183
C        2.550774    0.049351   -0.458396
C        3.074476   -0.672652    0.776023
H        3.096090    0.975048   -0.661788
H        2.551693   -0.582433   -1.355784
H        2.469811   -1.563314    0.987034
H        3.007624   -0.022237    1.658540
C        4.544417   -1.106628    0.587652
H        4.646595   -1.791699   -0.260739
H        5.192213   -0.242202    0.406192
H        4.906651   -1.619639    1.484944
C        0.773219    2.332233   -0.853190
C        0.993344    2.273457    0.504766
H       -0.216924    2.524392   -1.260050
H        1.595443    2.406456   -1.558185
H        0.187600    2.427370    1.219040
H        1.997750    2.305829    0.915192

32
Ni-C-t_134, G=-728.801138 a.u.
C        2.213116    0.990237   -0.457098
H        3.162122    1.446045   -0.748954
N        1.111593    1.660897   -0.423060
C        1.149612    3.070664   -0.806696
H        0.539216    3.222096   -1.703492
H        0.730443    3.684193   -0.002487
H        2.169115    3.413564   -1.013956
C        2.223586   -0.399313   -0.110352
C        3.168267   -1.383294   -0.011687
O        0.982431   -0.922975    0.221585
C        2.488588   -2.571103    0.400840
H        4.226075   -1.272990   -0.207777
C        1.173622   -2.249755    0.530313
H        2.926818   -3.542795    0.578719
H        0.291569   -2.803168    0.810114
Ni      -0.555719    0.561594    0.167280
C       -1.929658   -0.736766    0.470015
C       -2.144421   -1.397937   -0.888252
H       -2.857206   -0.327671    0.878215
H       -1.489534   -1.405755    1.222276
H       -1.189636   -1.714957   -1.331850
H       -2.590639   -0.680740   -1.589497
C       -3.069918   -2.630832   -0.784110
H       -2.644185   -3.393433   -0.122317
H       -4.051425   -2.351390   -0.387490
H       -3.216595   -3.080969   -1.771421
C       -1.478808    1.955357    1.377596
C       -1.951697    2.081237    0.083504
H       -0.654073    2.566680    1.736699
H       -2.045615    1.427703    2.138631
H       -1.530628    2.813921   -0.598648
H       -2.910026    1.661577   -0.206295

34
Ni-C-t_135, G=-1033.653802 a.u.
C       -1.835660   -0.670317   -0.325558
C       -3.220143   -0.542801   -0.501407
C       -3.907157    0.484458    0.140699
C       -3.193219    1.362586    0.953855
C       -1.810748    1.211948    1.048167
N       -1.131141    0.246016    0.407381
H       -4.980867    0.587572    0.018623
H       -3.745613   -1.265447   -1.116748
H       -3.683664    2.165053    1.493579
H       -1.223755    1.898883    1.646019
C       -1.108437   -1.819593   -0.845772
H       -1.597534   -2.420857   -1.609295
C        1.071066   -3.645502   -1.086942
H        1.925593   -3.303525   -1.681715
H        1.428495   -4.410023   -0.390442
H        0.325914   -4.086451   -1.754588
P        0.365675   -2.222580   -0.137861
Ni       0.878290    0.090812    0.520524
C        1.143340    1.948113    0.032452
C        1.096014    1.940569   -1.489186
H        2.105368    2.295390    0.417916
H        0.343678    2.544013    0.479419
H        0.121023    1.582581   -1.842321
H        1.854085    1.257017   -1.896229
C        1.350057    3.352995   -2.063074
H        0.594601    4.063448   -1.710827
H        2.334711    3.729459   -1.766440
H        1.310991    3.329224   -3.157268
C        2.377486    0.138426    1.976203
C        2.974225   -0.210280    0.787017
H        2.037811   -0.624717    2.674036
H        2.409220    1.155114    2.355354
H        3.167886   -1.250841    0.546448
H        3.491879    0.524346    0.177327

30
Ni-C-t_136, G=-1050.616348 a.u.
C       -2.041738   -0.968013    0.022068
C       -3.414799   -1.171013    0.202941
C       -4.242829   -0.070812    0.437045
C       -3.663220    1.191291    0.477328
C       -2.278397    1.311718    0.283509
N       -1.472202    0.272262    0.062680
H       -5.310232   -0.202318    0.581974
H       -3.820428   -2.176680    0.159285
H       -4.256655    2.081900    0.654681
H       -1.817643    2.293360    0.308738
C       -1.156359   -2.087497   -0.222203
H       -1.597265   -3.082815   -0.265935
S        0.463325   -1.922397   -0.438796
Ni       0.645296    0.338141   -0.241257
C        2.570481    0.109240   -0.437939
C        3.166809   -0.376820    0.881161
H        3.005521    1.064748   -0.744842
H        2.724974   -0.606023   -1.255129
H        2.741477   -1.346855    1.170852
H        2.921769    0.320632    1.693955
C        4.700252   -0.516316    0.788352
H        4.984191   -1.236138    0.013117
H        5.171407    0.443172    0.548132
H        5.109850   -0.865380    1.742251
C        0.693421    2.329460   -1.037295
C        0.943368    2.393724    0.307276
H       -0.307206    2.459954   -1.441474
H        1.498842    2.328495   -1.765107
H        0.156810    2.588112    1.031831
H        1.956565    2.450627    0.691395

28
Ni-C-t_137, G=-689.169991 a.u.
C       -2.031724   -1.077823   -0.030846
C       -3.431223   -1.168796    0.174031
C       -3.865757    0.128944    0.417402
C       -2.715002    0.957697    0.350985
N       -1.616618    0.244043    0.083990
H       -4.028964   -2.071193    0.144702
H       -4.877260    0.457220    0.619627
H       -2.670329    2.033352    0.489516
C       -1.013112   -1.994041   -0.311442
H       -1.223216   -3.064618   -0.424768
O        0.194028   -1.613595   -0.445293
Ni       0.376966    0.331520   -0.211690
C        2.269989    0.095040   -0.495472
C        2.901937   -0.641585    0.683270
H        2.780181    1.048099   -0.686778
H        2.301006   -0.512826   -1.409528
H        2.349146   -1.568908    0.873749
H        2.822262   -0.034344    1.597407
C        4.385129   -0.980374    0.445589
H        4.502645   -1.622162   -0.435766
H        4.978057   -0.072748    0.277149
H        4.815178   -1.507842    1.306209
C        0.408311    2.344014   -0.730654
C        0.647463    2.217664    0.619811
H       -0.593765    2.522712   -1.108890
H        1.221022    2.478306   -1.437628
H       -0.159603    2.297085    1.342341
H        1.656629    2.251337    1.018351

28
Ni-C-t_138, G=-1012.142921 a.u.
C       -2.243231   -0.894252    0.100502
C       -3.638180   -0.716297    0.357417
C       -3.834912    0.642044    0.509885
C       -2.555121    1.249535    0.340420
N       -1.605308    0.347951    0.097615
H       -4.376835   -1.505523    0.417161
H       -4.762560    1.159924    0.716008
H       -2.329369    2.309657    0.390766
C       -1.486026   -2.026618   -0.127909
H       -1.963007   -3.005376   -0.135482
S        0.187700   -1.942329   -0.405687
Ni       0.391446    0.331905   -0.235116
C        2.314316    0.095587   -0.481831
C        3.001238   -0.364762    0.806344
H        2.744193    1.047753   -0.820918
H        2.463596   -0.633844   -1.288075
H        2.584927   -1.325992    1.132120
H        2.796178    0.345072    1.621538
C        4.525751   -0.506085    0.647582
H        4.771966   -1.239701   -0.129479
H        4.985086    0.448004    0.360144
H        4.994537   -0.836446    1.582937
C        0.419256    2.328226   -0.945738
C        0.685583    2.337197    0.400569
H       -0.587492    2.474680   -1.324496
H        1.216882    2.363583   -1.680744
H       -0.100269    2.496901    1.132640
H        1.703578    2.382112    0.773384

28
Ni-C-t_139, G=-709.396546 a.u.
C       -2.184423   -1.029787   -0.074268
C       -3.541900   -1.217386    0.080089
C       -4.093754    0.046038    0.412693
C       -3.046869    0.927939    0.442359
O       -1.876893    0.301570    0.150263
H       -4.071884   -2.153828   -0.033583
H       -5.131202    0.278306    0.606821
H       -2.981760    1.986474    0.647415
C       -1.088175   -1.876492   -0.396963
H       -1.293981   -2.937959   -0.578411
O        0.089313   -1.467585   -0.481314
Ni       0.565817    0.407934   -0.203530
C        2.411029   -0.016559   -0.486759
C        2.916207   -0.787269    0.717858
H        2.970436    0.901366   -0.682717
H        2.327884   -0.620666   -1.397323
H        2.279223   -1.657693    0.910286
H        2.895740   -0.158249    1.616932
C        4.366026   -1.269802    0.478267
H        4.423051   -1.932720   -0.391294
H        5.044143   -0.426365    0.311143
H        4.722049   -1.823826    1.353014
C        0.920409    2.271505    0.608128
C        0.682808    2.394987   -0.744296
H        1.928927    2.283374    1.010988
H        0.118764    2.394039    1.334721
H        1.492937    2.504110   -1.459557
H       -0.314696    2.610557   -1.123825

28
Ni-C-t_140, G=-1032.354635 a.u.
C       -1.385791    1.923021    0.678410
C       -2.722252    2.185415    0.568633
C       -3.322297    1.010252    0.050960
C       -2.317109    0.079308   -0.130370
O       -1.107214    0.652043    0.261544
H       -0.544493    2.508256    1.015368
H       -3.212311    3.112619    0.829925
H       -4.370325    0.850807   -0.165139
C       -2.290221   -1.248639   -0.595231
H       -3.246988   -1.667619   -0.905679
S       -0.924643   -2.184839   -0.694866
Ni       0.694821   -0.578156    0.136151
C        1.863986    0.904258    0.461039
C        1.916938    1.611934   -0.887536
H        2.855361    0.621279    0.821743
H        1.357388    1.473237    1.252476
H        0.907692    1.795197   -1.284087
H        2.431389    0.980327   -1.623124
C        2.658601    2.965812   -0.791986
H        2.158500    3.646276   -0.093868
H        3.687428    2.823970   -0.446328
H        2.691363    3.448292   -1.774191
C        1.810329   -1.827055    1.356667
C        2.282135   -1.909891    0.057995
H        1.077324   -2.538283    1.730863
H        2.311754   -1.218007    2.102734
H        1.955293   -2.704482   -0.607866
H        3.171742   -1.368909   -0.251030

39
Ni-C-t_141, G=-879.362605 a.u.
C       -3.053721   -0.114280    0.245551
C       -1.016040   -1.487453   -0.154142
C       -1.835847   -2.617930   -0.112878
C       -3.230955   -2.490620    0.103884
C       -3.862666   -1.278817    0.283757
C       -3.222124    1.251326    0.357297
C       -0.989681    0.907131    0.002009
H       -1.401660   -3.599726   -0.243242
H       -3.824796   -3.401143    0.129115
H       -4.930385   -1.198350    0.449230
H       -4.108830    1.841265    0.526808
N       -1.968794    1.830910    0.201784
N       -1.677745   -0.269737    0.030774
C       -1.768354    3.269048    0.313171
H       -2.600453    3.788846   -0.169537
H       -1.721827    3.574879    1.364125
H       -0.842769    3.552530   -0.184377
N        0.306050   -1.358153   -0.345585
C        0.986088   -2.622723   -0.581079
H        2.044728   -2.460344   -0.770038
H        0.900493   -3.302569    0.281296
H        0.568404   -3.145512   -1.455549
Ni       0.988438    0.486239   -0.273570
C        2.853600   -0.109266   -0.392405
C        3.342983   -0.696765    0.933226
H        3.505109    0.727849   -0.678864
H        2.905864   -0.839215   -1.209067
H        2.687270   -1.514452    1.255765
H        3.275416    0.066749    1.722671
C        4.792930   -1.210693    0.871440
H        4.895114   -2.011053    0.127820
H        5.485212   -0.408187    0.587064
H        5.120518   -1.609130    1.840293
C        1.507443    2.332041   -1.077457
C        1.694438    2.373569    0.289980
H        0.597923    2.697825   -1.543121
H        2.339036    2.157649   -1.752106
H        0.944558    2.784487    0.956844
H        2.679661    2.234375    0.721886

43
Ni-C-t_142, G=-919.028087 a.u.
C        3.044042    0.187814   -0.400540
C        1.255322   -1.400642    0.116050
C        2.143004   -2.423732   -0.012144
C        3.515498   -2.163234   -0.347328
C        3.966905   -0.887447   -0.529812
C        3.075080    1.557522   -0.513589
C        0.909321    1.005592   -0.031311
H        1.823501   -3.445673    0.150253
H        4.194615   -3.003170   -0.445077
H        5.001080   -0.675173   -0.776549
H        3.892249    2.223751   -0.740883
N        1.791063    2.012620   -0.282837
N        1.701509   -0.109027   -0.094058
C        1.447930    3.434549   -0.359072
H        0.739629    3.688972    0.429017
H        2.354947    4.023540   -0.215804
H        1.019609    3.672367   -1.336795
N       -0.141635   -1.479018    0.497599
C       -0.792078   -2.637854   -0.175465
H       -0.361221   -3.585240    0.167296
H       -1.853786   -2.641895    0.063680
H       -0.662058   -2.550138   -1.254898
C       -0.230288   -1.647210    1.987859
H       -1.280636   -1.650540    2.282393
H        0.237735   -2.589983    2.295317
H        0.279128   -0.814880    2.477897
Ni      -1.041254    0.499785    0.242880
C       -2.854690   -0.210441    0.235471
C       -3.242692   -0.481085   -1.220465
H       -3.571984    0.473962    0.701212
H       -2.859462   -1.126530    0.839022
H       -2.468003   -1.066499   -1.735356
H       -3.314715    0.465933   -1.771659
C       -4.585776   -1.227672   -1.345688
H       -4.543546   -2.206989   -0.854455
H       -5.396129   -0.656769   -0.879007
H       -4.846639   -1.388517   -2.397584
C       -1.657112    2.182161    1.343650
C       -1.896370    2.421375    0.009237
H       -0.741688    2.512127    1.826329
H       -2.452819    1.857945    2.006809
H       -1.191296    2.965129   -0.608593
H       -2.888542    2.294077   -0.409234

35
Ni-C-t_143, G=-859.979807 a.u.
C       -2.969003   -0.300422    0.159360
C       -0.845919   -1.553441   -0.212570
C       -1.584497   -2.725961   -0.236400
C       -2.994914   -2.683774   -0.065055
C       -3.701650   -1.516616    0.130167
C       -3.210057    1.050854    0.317519
C       -0.949325    0.834365    0.028715
H       -1.064411   -3.663840   -0.388094
H       -3.537779   -3.625358   -0.090458
H       -4.777579   -1.509058    0.258944
H       -4.129513    1.590930    0.479835
N       -1.980042    1.694873    0.233434
N       -1.580475   -0.378645   -0.013096
C       -1.844397    3.139000    0.356897
H       -2.408540    3.642140   -0.435047
H       -2.222164    3.472628    1.328686
H       -0.792451    3.406980    0.272055
O        0.424682   -1.383465   -0.349156
Ni       1.051370    0.445063   -0.242635
C        2.831949   -0.310229   -0.478959
C        3.262323   -1.084318    0.763704
H        3.572989    0.456662   -0.742598
H        2.692256   -0.979628   -1.336670
H        2.488006   -1.816753    1.017895
H        3.348223   -0.404310    1.625349
C        4.606328   -1.812899    0.579244
H        4.549166   -2.533606   -0.245435
H        5.413662   -1.106745    0.346949
H        4.890854   -2.361352    1.486374
C        1.661308    2.307326   -0.905113
C        1.874039    2.211968    0.456241
H        0.767059    2.769836   -1.310583
H        2.469904    2.145183   -1.610577
H        1.154724    2.596953    1.172615
H        2.856289    1.976597    0.852933

43
Ni-C-t_144, G=-1205.670441 a.u.
C        3.143920    0.474771   -0.362222
C        1.527902   -1.322853    0.032906
C        2.539259   -2.231623   -0.054909
C        3.891507   -1.811500   -0.296168
C        4.190874   -0.486976   -0.446667
C        3.035005    1.841039   -0.459586
C        0.919166    1.056239   -0.066592
H        2.322581   -3.288611    0.059602
H        4.673624   -2.560427   -0.357984
H        5.204621   -0.148650   -0.631302
H        3.785475    2.593540   -0.643489
N        1.703003    2.154130   -0.277095
N        1.832633    0.027061   -0.121824
C        1.222106    3.535046   -0.357326
H        0.613987    3.775482    0.515022
H        2.083232    4.203885   -0.375904
H        0.641147    3.681528   -1.271164
C       -0.776892   -2.863576   -0.852219
H       -0.209007   -3.782503   -0.675987
H       -1.841197   -3.077896   -0.720075
H       -0.611646   -2.530056   -1.880001
C       -0.381441   -2.339950    1.985945
H       -1.433585   -2.522756    2.223705
H        0.160731   -3.290530    2.007268
H        0.034465   -1.670081    2.743390
P       -0.268370   -1.545739    0.327022
Ni      -1.032696    0.520041    0.239319
C       -2.840468   -0.290356    0.253188
C       -3.338603   -0.269656   -1.197046
H       -3.463836    0.340573    0.897418
H       -2.926161   -1.305201    0.662082
H       -2.719734   -0.926852   -1.822889
H       -3.233954    0.734763   -1.630349
C       -4.810494   -0.707435   -1.322789
H       -4.953829   -1.725304   -0.941568
H       -5.469602   -0.043441   -0.752060
H       -5.136940   -0.689397   -2.368644
C       -1.619125    2.192810    1.557805
C       -2.022146    2.534087    0.303305
H       -0.659085    2.503807    1.959395
H       -2.301803    1.728056    2.262653
H       -1.412628    3.145065   -0.352188
H       -3.038678    2.351186   -0.026519

35
Ni-C-t_145, G=-1182.952786 a.u.
C       -3.093659    0.089257    0.219341
C       -1.310675   -1.572348   -0.148458
C       -2.271974   -2.556897   -0.114234
C       -3.644647   -2.236561    0.087338
C       -4.068957   -0.941626    0.253096
C       -3.081236    1.460151    0.337101
C       -0.899511    0.824599    0.020692
H       -1.963846   -3.587334   -0.247087
H       -4.369465   -3.045540    0.107697
H       -5.112197   -0.689099    0.405373
H       -3.885129    2.160915    0.498484
N       -1.762329    1.864380    0.217174
N       -1.744895   -0.260449    0.025568
C       -1.406944    3.278131    0.233664
H       -1.516033    3.715938   -0.764233
H       -2.070217    3.804109    0.924843
H       -0.381318    3.402525    0.571530
S        0.397055   -1.762599   -0.400385
Ni       1.078928    0.367492   -0.247974
C        2.899700   -0.395329   -0.467447
C        3.469188   -0.972943    0.830299
H        3.554428    0.402842   -0.844387
H        2.859254   -1.166669   -1.246305
H        2.827553   -1.788344    1.184986
H        3.457168   -0.212853    1.626322
C        4.908152   -1.495583    0.672305
H        4.955294   -2.288835   -0.083740
H        5.589419   -0.695768    0.354646
H        5.290712   -1.907094    1.615206
C        1.708412    2.260190   -0.921254
C        1.987479    2.150917    0.422053
H        0.810889    2.747831   -1.284772
H        2.470652    2.063762   -1.668059
H        1.320510    2.538954    1.185715
H        2.978086    1.877221    0.767028

39
Ni-C-t_146, G=-1222.604375 a.u.
C        3.073270    0.351778   -0.361313
C        1.490874   -1.372869    0.318298
C        2.500038   -2.286339    0.342389
C        3.835283   -1.902564   -0.014885
C        4.121119   -0.610116   -0.355213
C        2.955789    1.694376   -0.631262
C        0.853693    0.968659   -0.088023
H        2.292751   -3.307168    0.643300
H        4.618430   -2.652539    0.001130
H        5.125509   -0.297971   -0.619109
H        3.700170    2.415544   -0.929928
N        1.629497    2.028368   -0.457941
N        1.765778   -0.059477   -0.031992
C        1.142347    3.392745   -0.676936
H        0.642578    3.763256    0.219609
H        1.994980    4.037279   -0.892568
H        0.457631    3.416948   -1.527560
S       -0.210202   -1.640174    0.777906
C       -0.715603   -2.926297   -0.435991
H       -0.189047   -3.853920   -0.206190
H       -1.787510   -3.078103   -0.296139
H       -0.507412   -2.601384   -1.455892
Ni      -1.092052    0.459033    0.325204
C       -2.888413   -0.334255    0.381880
C       -3.282049   -0.488400   -1.087809
H       -3.587376    0.313373    0.920081
H       -2.887169   -1.297827    0.905821
H       -2.510007   -1.039047   -1.646089
H       -3.352873    0.496128   -1.568973
C       -4.627955   -1.222156   -1.263444
H       -4.587711   -2.232532   -0.840104
H       -5.436170   -0.682268   -0.758418
H       -4.888014   -1.308825   -2.324128
C       -1.656018    2.061115    1.598901
C       -2.033588    2.382602    0.318200
H       -0.705478    2.390140    2.009869
H       -2.361831    1.638871    2.307382
H       -1.416736    3.006334   -0.316342
H       -3.053673    2.231639   -0.017172

34
Ni-C-t_147, G=-1227.494659 a.u.
C       -3.830256   -1.950914   -0.116464
C       -2.456747   -2.093893   -0.325145
C       -1.477552   -1.106254   -0.241753
C       -4.579173   -0.816137    0.219393
C       -1.593540    0.247459    0.063397
C       -4.136088    0.486817    0.434685
C       -2.829618    0.981521    0.371448
H       -4.401995   -2.867769   -0.236054
H       -2.110144   -3.090030   -0.582672
H       -5.648780   -0.975388    0.323914
H       -4.901682    1.218202    0.684760
C       -1.037798    2.324493    0.422756
H       -0.381410    3.180635    0.512400
C       -2.412589    2.311484    0.592398
H       -3.044722    3.151773    0.844823
N       -0.530864    1.093323    0.108010
Cl       0.178030   -1.641290   -0.581472
Ni       1.377212    0.457010   -0.229178
C        3.061003   -0.469496   -0.357481
C        3.317495   -1.056529    1.027763
H        3.882888    0.170080   -0.690086
H        2.897685   -1.237682   -1.125885
H        2.446196   -1.623436    1.384451
H        3.485148   -0.251889    1.755845
C        4.544626   -1.994362    1.029108
H        4.398419   -2.837031    0.344749
H        5.448086   -1.458821    0.718795
H        4.715091   -2.396671    2.033344
C        2.088413    2.118903   -1.239976
C        2.377475    2.236604    0.106982
H        1.190977    2.561904   -1.664139
H        2.838954    1.785660   -1.950353
H        1.731752    2.794291    0.779284
H        3.367235    2.010390    0.490091

34
Ni-C-t_148, G=-1227.527014 a.u.
C       -2.248740   -2.457476   -0.223734
C       -1.358793   -1.410883   -0.213907
C       -1.746311   -0.072016    0.028503
C       -3.138061    0.167552    0.264082
C       -4.053773   -0.917234    0.255651
C       -3.618908   -2.200847    0.018323
H       -1.904991   -3.468245   -0.416373
C       -3.543369    1.504851    0.494838
H       -5.104738   -0.714686    0.438348
H       -4.319627   -3.029044    0.011436
C       -2.604448    2.510022    0.480435
C       -1.257148    2.177485    0.244163
H       -4.592482    1.719845    0.677179
H       -2.875647    3.546413    0.647794
H       -0.516432    2.969303    0.230234
N       -0.816360    0.940790    0.029940
Cl       0.350787   -1.719079   -0.528701
Ni       1.229564    0.465332   -0.250996
C        3.012948   -0.288755   -0.372130
C        3.372958   -0.866246    0.993069
H        3.743470    0.452379   -0.706383
H        2.928167   -1.054649   -1.154116
H        2.607720   -1.573973    1.336194
H        3.419628   -0.067924    1.745583
C        4.735535   -1.591664    0.951605
H        4.718470   -2.424450    0.240364
H        5.538132   -0.908239    0.654333
H        4.980538   -1.993986    1.940268
C        1.820833    2.245713   -1.134574
C        2.081677    2.301600    0.220295
H        0.901441    2.644837   -1.555547
H        2.603615    2.013008   -1.850099
H        1.389835    2.761375    0.920773
H        3.079850    2.124944    0.606519

34
Ni-C-t_149, G=-867.142909 a.u.
C        3.733368    1.611261   -0.627304
C        2.374229    1.833030   -0.838839
C        1.313776    0.991172   -0.518144
C        4.386898    0.513630   -0.046476
C        1.313575   -0.265789    0.082193
C        3.832455   -0.650832    0.474422
C        2.481573   -1.018567    0.544564
H        4.383205    2.415048   -0.963747
H        2.084159    2.768274   -1.309021
H        5.469643    0.586803    0.003372
H        4.534477   -1.374798    0.882775
C        0.576461   -2.135573    0.933289
H       -0.160003   -2.869075    1.237959
C        1.952483   -2.211342    1.083827
H        2.513841   -3.022241    1.527214
N        0.178483   -0.974714    0.329746
F        0.087817    1.472804   -0.842438
Ni      -1.688095   -0.358023   -0.051747
C       -3.317558    0.596625    0.080860
C       -2.691641    1.159864    1.320953
H       -4.195701   -0.034954    0.218804
H       -3.428587    1.288021   -0.758652
H       -1.660252    0.651672    1.476287
H       -3.218723    0.833700    2.223699
C       -2.401872    2.666858    1.324396
H       -1.820779    2.958477    0.443869
H       -3.343352    3.224148    1.312179
H       -1.843889    2.961231    2.218527
C       -1.961314   -1.110279   -1.975356
C       -2.453463   -2.019387   -1.065927
H       -0.945413   -1.194419   -2.352078
H       -2.624283   -0.434722   -2.508135
H       -1.834722   -2.838210   -0.707395
H       -3.516514   -2.090580   -0.857781

34
Ni-C-t_150, G=-867.171533 a.u.
C        1.835097    2.516372   -0.467657
C        1.079451    1.387279   -0.330523
C        1.604382    0.124939    0.004169
C        3.013618    0.033259    0.208278
C        3.810271    1.201498    0.069831
C        3.234166    2.409336   -0.259147
H        1.370789    3.461054   -0.729225
C        3.529450   -1.244857    0.539051
H        4.882017    1.127929    0.226518
H        3.848219    3.297443   -0.364248
C        2.672222   -2.318413    0.644193
C        1.293374   -2.123768    0.423458
H        4.596339   -1.365224    0.704498
H        3.035241   -3.309283    0.893617
H        0.612759   -2.966046    0.501168
N        0.756563   -0.947943    0.115414
F       -0.286859    1.432330   -0.523638
Ni      -1.246301   -0.499126   -0.220743
C       -2.923206    0.379727   -0.382090
C       -3.081981    1.061818    0.969791
H       -3.777392   -0.244728   -0.653321
H       -2.703967    1.077444   -1.203326
H       -2.133620    1.517740    1.294123
H       -3.360857    0.327287    1.735405
C       -4.152047    2.176472    0.921547
H       -3.880741    2.952077    0.197655
H       -5.127013    1.769130    0.635107
H       -4.253428    2.646231    1.905358
C       -1.868211   -2.163986   -1.237946
C       -2.159900   -2.299102    0.110980
H       -0.954159   -2.575147   -1.660306
H       -2.632651   -1.872640   -1.952336
H       -1.495632   -2.836503    0.783375
H       -3.163809   -2.130058    0.487974

36
Ni-C-t_151, G=-823.219740 a.u.
C       -3.293578    0.985307    0.392001
C       -1.854745    0.786031    0.190180
C       -4.136337   -0.080478    0.311822
C       -1.455990   -0.584406   -0.078294
C       -2.363861   -1.697238   -0.163327
C       -3.691199   -1.444158    0.031979
C       -1.507388   -2.838733   -0.445330
H       -1.814398   -3.866199   -0.581907
C       -0.236128   -2.350030   -0.500627
H       -5.200463    0.074704    0.461000
H       -4.439295   -2.231177   -0.012637
H        0.686071   -2.880570   -0.687623
N       -0.209041   -0.950577   -0.269469
H       -3.688020    1.971435    0.603910
C       -1.081710    3.044658    0.509450
H       -0.689603    3.255781    1.512880
H       -0.505116    3.647743   -0.198914
H       -2.126581    3.361101    0.468889
N       -0.871588    1.637335    0.217202
Ni       1.018861    0.573048   -0.208217
C        2.550288   -0.580901   -0.425777
C        2.851033   -1.244601    0.915648
H        3.405762   -0.001541   -0.785478
H        2.266978   -1.296301   -1.205707
H        1.979086   -1.801883    1.280279
H        3.069696   -0.482867    1.676298
C        4.055596   -2.203362    0.815445
H        3.865614   -3.005078    0.092816
H        4.959027   -1.672115    0.496574
H        4.259876   -2.664883    1.787549
C        1.965659    2.201393   -1.167097
C        2.257177    2.253013    0.171697
H        1.127438    2.751547   -1.587911
H        2.658574    1.775921   -1.886106
H        1.672542    2.861881    0.855524
H        3.196198    1.870889    0.559890

38
Ni-C-t_152, G=-862.149350 a.u.
C       -3.426406   -2.182570   -0.010324
C       -2.057641   -2.165176   -0.176772
C       -1.140992   -1.057295   -0.163473
C       -4.375253   -1.152853    0.220871
C       -1.601811    0.287551    0.036837
C       -4.141057    0.198717    0.339383
C       -2.897292    0.858589    0.255823
H       -3.863742   -3.178998   -0.065906
H       -5.407620   -1.481487    0.313185
H       -5.006942    0.835587    0.515535
C       -1.306228    2.450385    0.222225
H       -0.754779    3.383103    0.246291
C       -2.666092    2.262335    0.372012
H       -3.416970    3.023064    0.542759
N       -0.661104    1.256652    0.019874
N        0.180779   -1.186188   -0.337790
C        0.698585   -2.523867   -0.588784
H        0.509939   -3.206446    0.253085
H        0.253912   -2.970865   -1.490102
H        1.774144   -2.485507   -0.742632
H       -1.613257   -3.140209   -0.337098
Ni       1.169123    0.528965   -0.244095
C        2.923836   -0.295251   -0.396567
C        3.353396   -0.967097    0.910573
H        3.673900    0.454770   -0.682076
H        2.867401   -1.011252   -1.226392
H        2.596104   -1.689008    1.240794
H        3.413128   -0.214404    1.710225
C        4.713009   -1.681146    0.805123
H        4.682636   -2.476547    0.049920
H        5.505227   -0.980759    0.512659
H        5.002826   -2.136325    1.760639
C        1.889090    2.361797   -0.961315
C        2.084516    2.310354    0.399834
H        1.009622    2.834568   -1.386931
H        2.688758    2.126823   -1.656254
H        1.367808    2.745096    1.089375
H        3.046770    2.037694    0.820322

38
Ni-C-t_153, G=-862.168484 a.u.
C        1.775892    2.508800   -0.129034
C        0.996881    1.334538   -0.160689
C        1.710545    0.096561    0.024966
C        3.124616    0.059536    0.228268
C        3.853970    1.273545    0.252421
C        3.167648    2.459938    0.074399
H        1.306107    3.475656   -0.258808
C        3.711283   -1.218081    0.394240
H        4.928217    1.255151    0.409161
H        3.716055    3.399235    0.091431
C        2.926946   -2.351683    0.351727
C        1.542652   -2.213884    0.143353
H        4.784535   -1.291587    0.553363
H        3.354188   -3.341926    0.474124
H        0.909298   -3.094864    0.101623
N        0.952171   -1.033040   -0.012550
N       -0.345861    1.252473   -0.356592
C       -1.000584    2.524920   -0.595697
H       -0.567580    3.043749   -1.466334
H       -2.061428    2.386516   -0.795008
H       -0.911781    3.207374    0.265918
Ni      -1.047247   -0.537062   -0.266322
C       -2.896267    0.055387   -0.380000
C       -3.385010    0.666139    0.933981
H       -3.541186   -0.789485   -0.654501
H       -2.935495    0.769296   -1.209897
H       -2.728818    1.488122    1.241858
H       -3.323063   -0.083156    1.736504
C       -4.833768    1.180234    0.850501
H       -4.929411    1.966931    0.091862
H       -5.525880    0.373738    0.577665
H       -5.165527    1.597077    1.809719
C       -1.548643   -2.425258   -0.986271
C       -1.733449   -2.406620    0.380848
H       -0.635532   -2.808105   -1.432174
H       -2.378522   -2.283638   -1.670657
H       -0.975478   -2.778264    1.063541
H       -2.716213   -2.254564    0.813554

42
Ni-C-t_154, G=-901.803513 a.u.
C        3.670285   -1.939183   -0.069977
C        2.293390   -1.997727    0.157640
C        1.345598   -0.967771    0.135871
C        4.499715   -0.851207   -0.371756
C        1.610395    0.377895   -0.105464
C        4.151653    0.488944   -0.512444
C        2.880886    1.058826   -0.391890
H        4.179633   -2.897165    0.003183
H        1.918369   -2.990112    0.385007
H        5.552034   -1.086573   -0.505189
H        4.961604    1.178577   -0.740704
N        0.602947    1.287025   -0.082192
C        1.166726    2.503650   -0.329499
H        0.558372    3.399385   -0.354944
N       -0.070752   -1.276242    0.423116
C       -0.547118   -2.393106   -0.443564
H       -0.391725   -2.129155   -1.491347
H       -0.024255   -3.330493   -0.225032
H       -1.609400   -2.549775   -0.264961
C       -0.198160   -1.656598    1.866892
H        0.169996   -0.838668    2.489622
H       -1.249064   -1.837047    2.094691
H        0.374439   -2.565214    2.089136
C        2.538611    2.420495   -0.526440
H        3.213434    3.237374   -0.742869
Ni      -1.219057    0.526558    0.219561
C       -2.941894   -0.356341    0.279512
C       -3.432896   -0.612267   -1.149163
H       -3.674862    0.238256    0.835575
H       -2.812651   -1.294777    0.833157
H       -2.655811   -1.097475   -1.755950
H       -3.650648    0.338599   -1.651722
C       -4.700061   -1.489359   -1.181514
H       -4.513683   -2.475132   -0.739057
H       -5.515581   -1.021416   -0.619061
H       -5.042326   -1.641099   -2.211093
C       -1.921778    2.208978    1.277522
C       -2.231025    2.368799   -0.052832
H       -1.010228    2.622193    1.700404
H       -2.661577    1.855340    1.988787
H       -1.586770    2.926627   -0.725707
H       -3.227034    2.154470   -0.423468

42
Ni-C-t_155, G=-901.840163 a.u.
C        2.035609   -2.371421    0.027803
C        1.205693   -1.270493    0.111754
C        1.744690    0.023925   -0.088407
C        3.138034    0.176395   -0.367596
C        3.957551   -0.977094   -0.457207
C        3.411894   -2.225105   -0.265144
H        1.647267   -3.370725    0.190154
C        3.634321    1.491914   -0.540469
H        5.014507   -0.859065   -0.676601
H        4.034068   -3.111814   -0.330199
C        2.775295    2.561161   -0.428749
C        1.414713    2.315292   -0.158681
H        4.688777    1.641057   -0.755321
H        3.118637    3.582839   -0.547653
H        0.732529    3.154278   -0.070865
N        0.899849    1.100891   -0.001640
N       -0.221058   -1.368334    0.452796
C       -0.860919   -2.469343   -0.323132
H       -0.442975   -3.442875   -0.046575
H       -1.928040   -2.490850   -0.111402
H       -0.703169   -2.299641   -1.389301
C       -0.343143   -1.656621    1.920222
H       -1.398262   -1.705106    2.193579
H        0.135931   -2.612490    2.164204
H        0.142223   -0.860527    2.488633
Ni      -1.072703    0.544789    0.236116
C       -2.900423   -0.111243    0.253850
C       -3.392196   -0.354480   -1.175379
H       -3.558139    0.595754    0.770399
H       -2.900679   -1.032788    0.846799
H       -2.679069   -0.966139   -1.743091
H       -3.467434    0.595978   -1.718555
C       -4.768167   -1.049123   -1.201900
H       -4.727417   -2.032418   -0.718726
H       -5.521268   -0.451144   -0.676851
H       -5.109537   -1.193926   -2.232683
C       -1.615426    2.336433    1.212382
C       -1.879986    2.483478   -0.127560
H       -0.678994    2.669006    1.651853
H       -2.401983    2.082136    1.915885
H       -1.173535    2.946938   -0.809612
H       -2.884538    2.357508   -0.514131

32
Ni-C-t_156, G=-803.809744 a.u.
C        3.232834   -1.391425    0.445482
C        1.814022   -1.063209    0.230310
C        4.156586   -0.396467    0.371797
C        1.537852    0.335397   -0.043387
C        2.521109    1.369585   -0.122622
C        3.821961    1.008754    0.083609
C        1.746660    2.570322   -0.428767
H        2.125863    3.573120   -0.570630
C        0.442049    2.171906   -0.503168
H        5.205432   -0.629083    0.529245
H        4.635196    1.728522    0.041758
H       -0.438270    2.762279   -0.711924
N        0.317829    0.782172   -0.262357
H        3.503949   -2.420105    0.657397
O        0.857905   -1.859228    0.257784
Ni      -0.985299   -0.673988   -0.172262
C       -2.493190    0.475021   -0.470958
C       -2.821508    1.229742    0.812304
H       -3.334304   -0.132437   -0.816605
H       -2.169744    1.129536   -1.289060
H       -1.951938    1.798352    1.165548
H       -3.076824    0.525264    1.614431
C       -4.005754    2.197582    0.604940
H       -3.779708    2.943761   -0.165053
H       -4.907725    1.658530    0.295965
H       -4.230765    2.728150    1.536194
C       -1.912370   -2.443612   -0.892573
C       -2.168866   -2.319723    0.446949
H       -1.036361   -2.984306   -1.244414
H       -2.646438   -2.165919   -1.643274
H       -1.505973   -2.766624    1.184986
H       -3.120378   -1.941988    0.809514

34
Ni-C-t_157, G=-842.765002 a.u.
C       -3.181169   -2.371193   -0.170311
C       -1.811736   -2.259098   -0.290399
C       -1.000600   -1.085607   -0.210785
C       -4.190236   -1.399284    0.061837
C       -1.528491    0.216248    0.018034
C       -4.054485   -0.036778    0.234023
C       -2.859797    0.713128    0.217789
H       -3.559865   -3.387335   -0.271244
H       -1.246395   -3.169987   -0.470260
H       -5.203819   -1.790476    0.108889
H       -4.970668    0.527704    0.401640
C       -1.339817    2.373273    0.292803
H       -0.837374    3.330899    0.373536
C       -2.699605    2.115996    0.392750
H       -3.487470    2.836961    0.569541
O        0.279933   -1.188271   -0.352123
N       -0.627289    1.230132    0.066721
Ni       1.226248    0.490834   -0.216289
C        2.857137   -0.510435   -0.475716
C        3.155704   -1.386247    0.738568
H        3.705955    0.146213   -0.708431
H        2.627537   -1.119575   -1.359489
H        2.277899   -2.001903    0.965845
H        3.338168   -0.758943    1.624126
C        4.374440   -2.302861    0.525967
H        4.213613   -2.975403   -0.325268
H        5.280514   -1.719004    0.320704
H        4.567121   -2.921208    1.411798
C        2.070315    2.288521   -0.819728
C        2.253334    2.130779    0.537128
H        1.229344    2.853373   -1.211030
H        2.857476    2.048411   -1.527425
H        1.562598    2.569780    1.251376
H        3.192014    1.763722    0.939966

34
Ni-C-t_158, G=-842.785480 a.u.
C        1.541233    2.591683   -0.269932
C        0.843910    1.380691   -0.220482
C        1.615782    0.189373   -0.008169
C        3.033991    0.225327    0.149507
C        3.692887    1.477639    0.091278
C        2.941919    2.622516   -0.114822
H        0.981277    3.507728   -0.430329
C        3.677598   -1.020371    0.355896
H        4.771452    1.524967    0.209010
H        3.445563    3.585321   -0.159713
C        2.936555   -2.183436    0.396182
C        1.537746   -2.114666    0.228820
H        4.757452   -1.047946    0.481885
H        3.408643   -3.147968    0.553815
H        0.936184   -3.020068    0.256938
N        0.896056   -0.970794    0.032784
O       -0.456733    1.274592   -0.357024
Ni      -1.109584   -0.488470   -0.238166
C       -2.871878    0.274509   -0.467950
C       -3.285561    1.065405    0.768722
H       -3.610144   -0.500004   -0.713814
H       -2.732787    0.929461   -1.335495
H       -2.505495    1.798104    1.001492
H       -3.365142    0.398066    1.640177
C       -4.629775    1.792720    0.581477
H       -4.577824    2.500261   -0.254741
H       -5.440701    1.084916    0.367853
H       -4.904805    2.355985    1.482073
C       -1.702286   -2.375182   -0.853258
C       -1.893280   -2.256807    0.508032
H       -0.805383   -2.833450   -1.260900
H       -2.519433   -2.234725   -1.553405
H       -1.153886   -2.620543    1.216622
H       -2.868189   -2.020539    0.922080

38
Ni-C-t_159, G=-882.395494 a.u.
C       -3.559245   -2.069967   -0.043778
C       -2.174860   -2.107405   -0.224226
C       -1.264183   -1.045911   -0.186663
C       -4.428545   -1.002702    0.216388
C       -1.565079    0.303717    0.048896
C       -4.116360    0.343664    0.367501
C       -2.853792    0.941759    0.296151
H       -4.040535   -3.042034   -0.120039
H       -5.478453   -1.265097    0.310385
H       -4.948660    1.015977    0.564641
O        0.084672   -1.251461   -0.389948
N       -0.579923    1.233895    0.059305
C       -1.183318    2.439388    0.297472
H       -0.596716    3.348376    0.346705
C       -2.552881    2.316937    0.447981
H       -3.260028    3.111370    0.643184
C        0.543870   -2.580416   -0.739326
H        0.060580   -2.908574   -1.662651
H        1.614908   -2.495702   -0.893495
H        0.342961   -3.275419    0.079274
H       -1.772691   -3.094229   -0.414155
Ni       1.287447    0.583774   -0.212670
C        2.977921   -0.306864   -0.328722
C        3.197193   -1.027384    1.000766
H        3.821020    0.348336   -0.565677
H        2.845510   -0.987045   -1.183623
H        2.303663   -1.594624    1.299693
H        3.366113   -0.289710    1.796112
C        4.401238   -1.990943    0.952479
H        4.256178   -2.774019    0.199064
H        5.321926   -1.453703    0.701276
H        4.546005   -2.477047    1.923251
C        2.032406    2.285165   -1.116587
C        2.245721    2.355875    0.248818
H        1.155409    2.736257   -1.573038
H        2.827452    1.992198   -1.795459
H        1.551675    2.874747    0.903626
H        3.216749    2.129211    0.677245

38
Ni-C-t_160, G=-882.379935 a.u.
C       -3.675411   -1.634937   -0.053233
C       -2.255508   -1.603515   -0.202416
C       -1.407328   -0.510205   -0.108550
C       -4.478719   -0.567213    0.223652
C       -1.554937    0.900058    0.133258
C       -4.096663    0.798906    0.423914
C       -2.880259    1.428319    0.389104
H       -4.144834   -2.607632   -0.172653
H       -5.543488   -0.765415    0.307811
H       -4.932700    1.459117    0.644064
O       -0.111765   -0.928969   -0.323632
N       -0.450250    1.623698    0.107603
H       -2.914155    2.492743    0.587466
C       -0.567737    3.065637    0.323035
H        0.406360    3.538362    0.200620
H       -1.248638    3.533610   -0.399130
H       -0.922831    3.299993    1.335210
C       -0.140357   -2.293776   -0.556899
C       -1.411207   -2.740113   -0.492919
H       -1.739810   -3.760255   -0.634564
H        0.813243   -2.759366   -0.742478
Ni       1.301616    0.595846   -0.202173
C        2.758332   -0.653213   -0.379944
C        2.938106   -1.388678    0.947153
H        3.694278   -0.190624   -0.705129
H        2.415644   -1.306867   -1.195741
H        1.981779   -1.786398    1.314840
H        3.289916   -0.689192    1.716724
C        3.947204   -2.549837    0.833352
H        3.615941   -3.297418    0.102864
H        4.929926   -2.186281    0.514479
H        4.068197   -3.051569    1.799382
C        2.400893    2.122831   -1.053960
C        2.659908    2.072820    0.302562
H        1.642039    2.784766   -1.462460
H        3.086694    1.687464   -1.774200
H        2.123924    2.701323    1.008131
H        3.561209    1.603323    0.682782

38
Ni-C-t_161, G=-882.428791 a.u.
C        1.854596    2.492094   -0.141557
C        1.092017    1.344884   -0.173803
C        1.691622    0.073586    0.023566
C        3.098800   -0.003211    0.245954
C        3.866324    1.190192    0.278077
C        3.250510    2.404110    0.089827
H        1.412838    3.469036   -0.289639
C        3.658203   -1.292797    0.419086
H        4.936257    1.127893    0.450075
H        3.830309    3.321048    0.112807
C        2.844494   -2.402524    0.363937
C        1.465110   -2.225958    0.145898
H        4.726336   -1.391812    0.590657
H        3.240671   -3.404410    0.486921
H        0.816785   -3.095138    0.101872
N        0.891512   -1.037460   -0.014002
C       -0.890739    2.574140   -0.759002
H       -0.401299    2.974066   -1.650630
H       -1.934992    2.368139   -0.969155
H       -0.810924    3.275183    0.075450
O       -0.277652    1.312811   -0.401317
Ni      -1.115552   -0.606241   -0.239827
C       -2.926571    0.036906   -0.321266
C       -3.252537    0.734699    0.997070
H       -3.656183   -0.747510   -0.540101
H       -2.905434    0.711331   -1.188457
H       -2.472215    1.457562    1.269798
H       -3.279122   -0.003340    1.809509
C       -4.611349    1.463378    0.943082
H       -4.616013    2.242343    0.171920
H       -5.423609    0.764439    0.716576
H       -4.831242    1.938051    1.905297
C       -1.670659   -2.429795   -1.039633
C       -1.842994   -2.462556    0.331508
H       -0.761923   -2.798239   -1.508345
H       -2.509072   -2.261432   -1.708383
H       -1.082769   -2.866118    0.994201
H       -2.823268   -2.329495    0.776873

36
Ni-C-t_162, G=-1109.824065 a.u.
C        3.435838    0.329123   -0.543677
C        2.039101    0.451634   -0.190498
C        4.070733   -0.881026   -0.467227
C        1.352217   -0.766818    0.165753
C        2.047238   -2.026625    0.270855
C        3.382110   -2.075806   -0.049876
C        1.045079   -2.977167    0.688330
H        1.183064   -4.032730    0.876202
C       -0.119240   -2.271816    0.787853
H        5.124801   -0.952585   -0.715614
H        3.936211   -3.009508    0.000024
H       -1.093805   -2.638826    1.071720
N        0.053667   -0.915343    0.452625
H        3.988234    1.213362   -0.842782
C        2.069414    3.309262   -0.628293
H        2.418919    3.144579   -1.652979
H        1.432611    4.197648   -0.609699
H        2.935042    3.498625    0.017152
P        1.099290    1.865871   -0.003051
Ni      -1.192551    0.595888    0.339486
C       -2.738381   -0.567292    0.237273
C       -2.813696   -1.249882   -1.120486
H       -3.625132    0.040433    0.436459
H       -2.592687   -1.255372    1.075865
H       -1.913368   -1.845500   -1.306558
H       -2.864044   -0.498573   -1.919856
C       -4.056403   -2.160443   -1.215870
H       -4.029669   -2.949519   -0.456151
H       -4.981013   -1.589635   -1.076458
H       -4.100293   -2.639600   -2.199748
C       -2.290823    2.225016    1.123221
C       -2.379760    2.277728   -0.243220
H       -1.523422    2.775723    1.662138
H       -3.084049    1.796904    1.729097
H       -1.697008    2.886248   -0.830501
H       -3.248516    1.897454   -0.771341

42
Ni-C-t_163, G=-1188.445028 a.u.
C        3.912654   -1.762125   -0.195535
C        2.538127   -1.910464    0.010796
C        1.540021   -0.929341    0.052576
C        4.671379   -0.603864   -0.410777
C        1.711920    0.447501   -0.105065
C        4.244894    0.720965   -0.472943
C        2.944744    1.217907   -0.339053
H        4.480315   -2.689837   -0.185590
H        2.210484   -2.936912    0.158116
H        5.738190   -0.761998   -0.544745
H        5.018612    1.465911   -0.647559
N        0.648645    1.306481   -0.042204
C        1.156174    2.559920   -0.217503
H        0.504778    3.424570   -0.203722
C       -0.613045   -2.740926   -0.801177
H       -0.487092   -2.409117   -1.835282
H        0.033032   -3.605088   -0.617637
H       -1.653268   -3.048918   -0.659922
C       -0.251961   -2.145861    2.023372
H        0.083685   -1.425039    2.773991
H       -1.276803   -2.443939    2.265171
H        0.391656   -3.030698    2.057642
C        2.532944    2.563030   -0.401988
H        3.162740    3.427137   -0.564385
P       -0.237609   -1.359636    0.356029
Ni      -1.240430    0.608525    0.218228
C       -2.979099   -0.289303    0.277826
C       -3.497930   -0.486386   -1.151197
H       -3.645004    0.366911    0.850631
H       -2.964920   -1.248158    0.811792
H       -2.823693   -1.141679   -1.718465
H       -3.508695    0.467716   -1.694705
C       -4.916134   -1.086684   -1.180142
H       -4.942505   -2.065075   -0.686062
H       -5.630782   -0.435125   -0.664665
H       -5.263890   -1.219497   -2.210674
C       -1.935288    2.423858    1.256019
C       -2.253060    2.564397   -0.060664
H       -1.006134    2.809963    1.665931
H       -2.660119    2.057908    1.976777
H       -1.599567    3.076972   -0.760908
H       -3.243416    2.318727   -0.428364

42
Ni-C-t_164, G=-1188.481053 a.u.
C        2.369214   -2.251728   -0.037469
C        1.441392   -1.227402    0.041131
C        1.864247    0.122671   -0.110887
C        3.248190    0.397326   -0.342212
C        4.166598   -0.682436   -0.417072
C        3.737382   -1.982047   -0.268069
H        2.053011   -3.285012    0.077886
C        3.649118    1.748112   -0.488557
H        5.215781   -0.463921   -0.594699
H        4.443985   -2.803700   -0.326324
C        2.704912    2.743225   -0.400975
C        1.361363    2.386883   -0.169332
H        4.695539    1.980197   -0.666373
H        2.966650    3.790381   -0.505301
H        0.618434    3.172263   -0.095488
N        0.929275    1.137749   -0.029421
C       -0.487185   -2.248514    1.993989
H       -0.074434   -1.583498    2.757509
H       -1.542018   -2.428128    2.222668
H        0.049416   -3.202480    2.020870
P       -0.345085   -1.454693    0.336906
C       -0.894003   -2.757831   -0.840248
H       -0.344307   -3.689598   -0.673121
H       -1.960893   -2.953144   -0.699017
H       -0.731396   -2.426064   -1.869102
Ni      -1.096405    0.613550    0.237486
C       -2.915922   -0.113851    0.256583
C       -3.438240   -0.171989   -1.182946
H       -3.509165    0.574925    0.869106
H       -3.005238   -1.097396    0.733099
H       -2.837917   -0.869721   -1.780927
H       -3.336123    0.804383   -1.674849
C       -4.915612   -0.604624   -1.246856
H       -5.056895   -1.598073   -0.805460
H       -5.556937    0.096327   -0.700699
H       -5.265518   -0.643396   -2.284334
C       -1.609477    2.432667    1.374614
C       -1.975425    2.675074    0.086536
H       -0.642442    2.736184    1.766430
H       -2.324983    2.068716    2.105804
H       -1.329176    3.192241   -0.617020
H       -2.993984    2.512069   -0.247268

32
Ni-C-t_165, G=-1126.778871 a.u.
C       -3.438188   -1.069289   -0.406065
C       -1.998764   -0.905339   -0.237219
C       -4.270737    0.003551   -0.283339
C       -1.546961    0.420893    0.058377
C       -2.431827    1.540961    0.188990
C       -3.775621    1.338653    0.020064
C       -1.563863    2.664418    0.491770
H       -1.857942    3.691108    0.662421
C       -0.290699    2.159527    0.519705
H       -5.340536   -0.126505   -0.411912
H       -4.490331    2.152733    0.107620
H        0.631641    2.685644    0.712866
N       -0.276331    0.783200    0.254144
H       -3.821621   -2.058679   -0.630755
S       -0.890139   -2.141869   -0.366220
Ni       1.090158   -0.615495    0.174918
C        2.528069    0.649652    0.448697
C        2.800505    1.359933   -0.873036
H        3.410625    0.114312    0.808626
H        2.178979    1.314684    1.245203
H        1.897603    1.857593   -1.247528
H        3.093018    0.632734   -1.641941
C        3.927453    2.405152   -0.725877
H        3.661591    3.176340    0.005845
H        4.861177    1.937085   -0.396320
H        4.115593    2.898132   -1.685562
C        2.193532   -2.229294    1.067581
C        2.489251   -2.189399   -0.267662
H        1.391484   -2.856304    1.450683
H        2.849559   -1.786152    1.810545
H        1.943452   -2.794575   -0.987579
H        3.394929   -1.713284   -0.631306

34
Ni-C-t_166, G=-1165.736687 a.u.
C       -3.713510   -2.076406   -0.044520
C       -2.342096   -2.168434   -0.209733
C       -1.354760   -1.150248   -0.181069
C       -4.544238   -0.960182    0.201081
C       -1.629826    0.220249    0.033409
C       -4.177146    0.364590    0.340297
C       -2.882990    0.911171    0.268113
H       -4.241320   -3.026112   -0.114758
H       -1.953752   -3.168051   -0.388268
H       -5.605882   -1.177854    0.291047
H       -4.980150    1.075843    0.527788
C       -1.155256    2.342631    0.265000
H       -0.530978    3.226994    0.311606
C       -2.531232    2.277117    0.412406
H       -3.208058    3.100466    0.600087
N       -0.604437    1.113730    0.037438
S        0.304666   -1.596912   -0.428859
Ni       1.265823    0.428288   -0.245379
C        2.995711   -0.466939   -0.443372
C        3.464241   -1.111101    0.863632
H        3.731070    0.274250   -0.785300
H        2.901439   -1.219081   -1.236536
H        2.738114   -1.866148    1.188557
H        3.499853   -0.360572    1.667473
C        4.851442   -1.766227    0.739454
H        4.845994   -2.552277   -0.025393
H        5.613912   -1.030934    0.452740
H        5.164166   -2.221774    1.687534
C        2.006091    2.283036   -0.936726
C        2.230074    2.197216    0.415730
H        1.128722    2.782758   -1.335826
H        2.780338    2.035293   -1.655446
H        1.540500    2.630375    1.134156
H        3.190362    1.880425    0.808615

34
Ni-C-t_167, G=-1165.760785 a.u.
C       -2.176184   -2.482746   -0.169698
C       -1.263941   -1.432191   -0.181879
C       -1.759539   -0.108903    0.022664
C       -3.159220    0.112853    0.233391
C       -4.048791   -0.990743    0.236938
C       -3.553414   -2.262205    0.037179
H       -1.812382   -3.494272   -0.323718
C       -3.591914    1.445455    0.431731
H       -5.108956   -0.816864    0.397923
H       -4.228886   -3.113634    0.038796
C       -2.674207    2.470458    0.415052
C       -1.317106    2.161283    0.199015
H       -4.648704    1.642631    0.594980
H       -2.969472    3.504092    0.563019
H       -0.588471    2.964692    0.180682
N       -0.859113    0.929657    0.009929
S        0.451849   -1.682241   -0.446483
Ni       1.156372    0.411161   -0.272323
C        2.968675   -0.328889   -0.424176
C        3.486193   -0.856111    0.914731
H        3.621514    0.469402   -0.801448
H        2.953118   -1.122540   -1.179166
H        2.840256   -1.669312    1.264481
H        3.431365   -0.071209    1.683692
C        4.938034   -1.360179    0.826631
H        5.026141   -2.174820    0.097753
H        5.620086   -0.559668    0.513011
H        5.287028   -1.737521    1.796053
C        1.738153    2.291385   -1.011901
C        1.977992    2.265504    0.342667
H        0.831634    2.723843   -1.425379
H        2.525092    2.083947   -1.729340
H        1.275235    2.680637    1.059289
H        2.962816    2.036531    0.734559

38
Ni-C-t_168, G=-1205.379883 a.u.
C       -3.841029   -1.873991   -0.080317
C       -2.478219   -1.977293   -0.366620
C       -1.494590   -0.984405   -0.301925
C       -4.602386   -0.763066    0.307283
C       -1.658877    0.358784    0.040849
C       -4.185940    0.550490    0.506692
C       -2.894651    1.074752    0.389131
H       -4.399769   -2.799923   -0.193981
H       -2.147599   -2.959501   -0.692127
H       -5.661469   -0.951973    0.460025
H       -4.958284    1.261315    0.793042
C       -1.122574    2.444962    0.403390
H       -0.478128    3.311065    0.484416
C       -2.494066    2.409008    0.607456
H       -3.130319    3.237290    0.888002
N       -0.607107    1.224658    0.070626
S        0.184719   -1.396732   -0.816264
C        0.601100   -2.821123    0.264695
H        1.655449   -3.039149    0.084152
H        0.441779   -2.574438    1.315115
H        0.006140   -3.687514   -0.028703
Ni       1.279863    0.563821   -0.270323
C        3.011884   -0.319355   -0.383585
C        3.426342   -0.718033    1.033925
H        3.745990    0.353588   -0.837947
H        2.928413   -1.191318   -1.044597
H        2.634790   -1.299712    1.527337
H        3.569718    0.175269    1.655277
C        4.727455   -1.545578    1.047552
H        4.614054   -2.475555    0.478162
H        5.554774   -0.982446    0.602171
H        5.009694   -1.808301    2.072935
C        1.973520    2.353283   -1.181505
C        2.269020    2.400550    0.158080
H        1.059112    2.786915   -1.577427
H        2.716120    2.053345   -1.914345
H        1.615338    2.893265    0.871676
H        3.260340    2.151975    0.521104

38
Ni-C-t_169, G=-1205.414864 a.u.
C       -2.341561   -2.300231   -0.410447
C       -1.410991   -1.283291   -0.317017
C       -1.807317    0.034583    0.030843
C       -3.190509    0.279519    0.302889
C       -4.119632   -0.790408    0.224039
C       -3.703889   -2.055235   -0.125277
H       -2.030435   -3.296557   -0.710212
C       -3.577534    1.599145    0.641781
H       -5.165828   -0.590775    0.436580
H       -4.417609   -2.869548   -0.195306
C       -2.625904    2.590637    0.689707
C       -1.287165    2.261172    0.402370
H       -4.621246    1.811810    0.855706
H       -2.879800    3.614512    0.940717
H       -0.538156    3.043892    0.430636
N       -0.866703    1.039541    0.087685
S        0.313945   -1.558787   -0.710297
C        0.813191   -2.737359    0.610681
H        0.270499   -3.672964    0.464833
H        1.881412   -2.921258    0.482649
H        0.612036   -2.324865    1.600128
Ni       1.141330    0.535800   -0.296225
C        2.956292   -0.178624   -0.428319
C        3.484482   -0.390684    0.990764
H        3.578575    0.524705   -0.990398
H        2.938525   -1.114059   -0.999292
H        2.786817   -0.997133    1.584465
H        3.569667    0.567621    1.518155
C        4.863088   -1.082748    0.992535
H        4.813338   -2.070744    0.520462
H        5.601682   -0.488348    0.443874
H        5.227464   -1.214522    2.017101
C        1.607608    2.338265   -1.330737
C        2.017685    2.486211   -0.031201
H        0.632994    2.683106   -1.666001
H        2.302325    2.045623   -2.112244
H        1.404532    2.976840    0.718809
H        3.052721    2.328355    0.248906

32
Ni-C-t_170, G=-1189.022533 a.u.
C       -2.661888   -2.152808   -0.199520
C       -1.594639   -1.276124   -0.187577
C       -1.752892    0.076469    0.077109
C       -3.051150    0.608039    0.338490
C       -4.149517   -0.272225    0.330936
C       -3.947217   -1.624515    0.066998
H       -5.153621    0.094694    0.528388
H       -4.795006   -2.303840    0.060606
C       -1.466470    2.207481    0.405113
H       -0.932999    3.147448    0.493848
N       -0.782594    1.040850    0.122698
C       -2.826595    2.006971    0.547579
H       -3.566429    2.762800    0.777037
H       -2.523325   -3.208187   -0.407849
Cl       0.096287   -1.755498   -0.518484
Ni       1.070140    0.480293   -0.223898
C        2.835739   -0.308668   -0.411627
C        3.245491   -0.939477    0.920280
H        3.583426    0.421826   -0.742646
H        2.739102   -1.062407   -1.205955
H        2.477525   -1.645652    1.262318
H        3.314901   -0.165172    1.697876
C        4.594773   -1.678258    0.835991
H        4.552703   -2.489051    0.099170
H        5.399348   -0.996423    0.535389
H        4.866422   -2.115672    1.804292
C        1.637342    2.246901   -1.114025
C        1.913952    2.295971    0.242231
H        0.705692    2.641493   -1.507461
H        2.414796    2.022837   -1.838043
H        1.214745    2.743772    0.941071
H        2.918490    2.122324    0.614562

32
Ni-C-t_171, G=-828.659993 a.u.
C        2.404049   -2.045917    0.781393
C        1.369123   -1.172213    0.531515
C        1.570930    0.047680   -0.094297
C        2.876106    0.441867   -0.497400
C        3.949614   -0.437827   -0.249999
C        3.705221   -1.655015    0.379622
H        4.961761   -0.175754   -0.547343
H        4.530888   -2.334263    0.572524
C        1.337029    2.012036   -1.013868
H        0.822210    2.895906   -1.373675
N        0.623066    0.994432   -0.413586
C        2.688380    1.734137   -1.093896
H        3.447783    2.366899   -1.534824
H        2.221654   -2.997197    1.269775
F        0.054632   -1.455464    0.884386
Ni      -1.157154    0.526003    0.171958
C       -2.791800   -0.451727    0.236351
C       -2.704812   -1.195985   -1.092139
H       -3.706522    0.141781    0.335778
H       -2.692258   -1.120792    1.102368
H       -1.687476   -1.594599   -1.237627
H       -2.894559   -0.506256   -1.925412
C       -3.691071   -2.380249   -1.181436
H       -3.495779   -3.110365   -0.388070
H       -4.725637   -2.034892   -1.074995
H       -3.599355   -2.892383   -2.146285
C       -1.750943    1.761500    1.657313
C       -1.967902    2.354088    0.415064
H       -0.834364    1.959892    2.208156
H       -2.568063    1.321237    2.220425
H       -1.234779    3.035488   -0.006143
H       -2.961879    2.381128   -0.023204

40
Ni-C-t_172, G=-863.328073 a.u.
C        3.288839   -0.665399    0.306677
C        1.911420   -0.525974    0.168725
C        1.394811    0.738749   -0.083939
C        2.208173    1.899596   -0.201730
C        3.600424    1.741316   -0.065566
C        4.119342    0.472261    0.180213
H        3.738369   -1.633120    0.512190
H        4.269910    2.593655   -0.154538
H        5.194000    0.345437    0.282476
C        0.023856    2.395376   -0.476927
H       -0.920871    2.896172   -0.645730
C        1.259629   -2.788314   -0.456928
H        0.454881   -3.526564   -0.377405
H        1.397899   -2.514195   -1.505429
H        2.184084   -3.257443   -0.092833
N        0.064659    1.035344   -0.252832
N        0.907166   -1.584037    0.319232
C        0.771349   -1.927650    1.757118
H       -0.012151   -2.679377    1.892275
H        1.712416   -2.326220    2.160873
H        0.502847   -1.027518    2.314428
C        1.283797    2.964962   -0.454742
H        1.512601    4.011895   -0.606841
Ni      -1.035927   -0.500900   -0.287514
C       -2.622230    0.609057   -0.443735
C       -2.988940    1.192951    0.918830
H       -3.447775    0.004750   -0.839466
H       -2.383574    1.383414   -1.178464
H       -2.157618    1.793182    1.304750
H       -3.149078    0.382988    1.645615
C       -4.260555    2.060148    0.860474
H       -4.129118    2.905169    0.173887
H       -5.122900    1.479416    0.510258
H       -4.507516    2.465898    1.849128
C       -1.877482   -2.026635   -1.386779
C       -2.201085   -2.223945   -0.060418
H       -1.037742   -2.543892   -1.842159
H       -2.566397   -1.553725   -2.079045
H       -1.636818   -2.919890    0.552652
H       -3.160353   -1.912980    0.341350

34
Ni-C-t_173, G=-842.765002 a.u.
C       -3.181171   -2.371191   -0.170312
C       -1.811738   -2.259098   -0.290401
C       -1.000601   -1.085608   -0.210786
C       -4.190238   -1.399282    0.061836
C       -1.528491    0.216248    0.018034
C       -4.054486   -0.036776    0.234024
C       -2.859797    0.713129    0.217790
H       -3.559868   -3.387333   -0.271247
H       -1.246398   -3.169987   -0.470264
H       -5.203820   -1.790473    0.108889
H       -4.970668    0.527707    0.401642
C       -1.339815    2.373273    0.292805
H       -0.837371    3.330899    0.373538
C       -2.699603    2.115996    0.392753
H       -3.487468    2.836962    0.569545
O        0.279931   -1.188272   -0.352125
N       -0.627288    1.230132    0.066722
Ni       1.226248    0.490833   -0.216289
C        2.857137   -0.510436   -0.475715
C        3.155704   -1.386246    0.738569
H        3.705955    0.146213   -0.708430
H        2.627539   -1.119577   -1.359489
H        2.277900   -2.001903    0.965848
H        3.338167   -0.758941    1.624127
C        4.374441   -2.302859    0.525971
H        4.213614   -2.975403   -0.325263
H        5.280514   -1.719002    0.320707
H        4.567122   -2.921206    1.411802
C        2.070316    2.288519   -0.819732
C        2.253336    2.130779    0.537125
H        1.229344    2.853369   -1.211035
H        2.857477    2.048410   -1.527429
H        1.562602    2.569781    1.251373
H        3.192017    1.763724    0.939962

36
Ni-C-t_174, G=-843.910833 a.u.
C        2.299674   -2.202292    0.150546
C        1.342341   -1.202228    0.143378
C        1.720172    0.114626   -0.083224
C        3.066278    0.497932   -0.304845
C        4.045724   -0.519486   -0.299880
C        3.653318   -1.833770   -0.076053
H        5.094816   -0.287895   -0.466102
H        4.402780   -2.620761   -0.069451
C        1.668532    2.271786   -0.345646
H        1.241482    3.266877   -0.414551
N        0.861786    1.178392   -0.110835
O       -0.042485   -1.331080    0.348337
C        3.002876    1.920532   -0.473431
H        3.825679    2.596649   -0.667253
C       -0.515072   -2.640165    0.671711
H       -1.590718   -2.567946    0.817835
H       -0.298031   -3.332245   -0.148886
H       -0.035745   -2.993701    1.590920
H        2.048201   -3.242750    0.323233
Ni      -0.976286    0.610190    0.212780
C       -2.743302   -0.156242    0.382354
C       -3.131375   -0.827282   -0.936906
H       -3.505127    0.576431    0.675484
H       -2.658279   -0.878196    1.208311
H       -2.337655   -1.508656   -1.272841
H       -3.222471   -0.065655   -1.724325
C       -4.455354   -1.609770   -0.851898
H       -4.393394   -2.412339   -0.106489
H       -5.282153   -0.951650   -0.559085
H       -4.711382   -2.065153   -1.816321
C       -1.537643    2.369350    1.104317
C       -1.776060    2.438233   -0.259932
H       -0.612734    2.749244    1.526657
H       -2.339375    2.153505    1.803941
H       -1.049706    2.884112   -0.931593
H       -2.773450    2.287364   -0.661119

36
Ni-C-t_175, G=-843.892863 a.u.
C        2.449826   -1.606079    0.132435
C        1.533929   -0.570675    0.069331
C        1.752608    0.786489   -0.190859
C        3.124010    1.072462   -0.403007
C        4.097710    0.052451   -0.351101
C        3.806412   -1.286150   -0.089766
H        3.438598    2.088519   -0.616336
H        5.133448    0.334909   -0.526032
H        4.586889   -2.038986   -0.055576
C        0.926265    3.004702   -0.401212
H        0.004397    3.591021   -0.335580
H        1.621551    3.410432    0.353926
H        1.370189    3.212978   -1.389410
C        0.362823   -2.388828    0.543951
H       -0.560464   -2.902929    0.756160
N        0.653166    1.596178   -0.205622
O        0.249288   -1.018660    0.319228
C        1.654964   -2.781750    0.442778
H        2.008811   -3.795274    0.576710
Ni      -1.025440    0.622071    0.192572
C       -2.547274   -0.569971    0.416228
C       -2.831880   -1.305942   -0.893916
H       -3.448081   -0.056687    0.774315
H       -2.228068   -1.260012    1.211573
H       -1.916819   -1.781172   -1.272730
H       -3.137849   -0.585981   -1.666426
C       -3.928517   -2.378866   -0.757323
H       -3.644089   -3.143517   -0.023791
H       -4.873266   -1.935116   -0.420713
H       -4.114051   -2.882997   -1.713705
C       -1.977740    2.188503    1.092585
C       -2.299064    2.150655   -0.257759
H       -1.179026    2.824848    1.460052
H       -2.652328    1.782846    1.840454
H       -1.768538    2.764601   -0.978024
H       -3.239872    1.728551   -0.595564

40
Ni-C-t_176, G=-1149.959981 a.u.
C        3.433417   -0.043767    0.333664
C        2.054443   -0.168954    0.145224
C        1.304297    0.989640   -0.097286
C        1.908337    2.281946   -0.164451
C        3.296114    2.378285    0.029546
C        4.041496    1.224882    0.276781
H        4.046557   -0.922118    0.523247
H        3.793056    3.344952   -0.013852
H        5.115262    1.303721    0.426393
C       -0.308418    2.410925   -0.517794
H       -1.312068    2.758637   -0.717307
C        1.778044   -2.817295   -1.072491
H        1.224966   -3.763466   -1.086644
H        1.738967   -2.374829   -2.072379
H        2.823547   -3.027456   -0.823093
N       -0.059194    1.067335   -0.311435
C        1.321983   -2.504867    1.755744
H        0.761437   -3.445736    1.797734
H        2.385664   -2.725021    1.895759
H        0.986057   -1.862522    2.575202
C        0.832400    3.182732   -0.439524
H        0.888294    4.255884   -0.569052
P        1.015137   -1.641867    0.142692
Ni      -1.136728   -0.527096   -0.271621
C       -2.776608    0.528928   -0.437522
C       -3.150530    1.188619    0.888845
H       -3.587739   -0.128415   -0.776237
H       -2.590964    1.260806   -1.229711
H       -2.329314    1.823527    1.239691
H       -3.293571    0.420359    1.663124
C       -4.435706    2.031512    0.790761
H       -4.320146    2.841370    0.060028
H       -5.289399    1.419669    0.473437
H       -4.687756    2.485198    1.757341
C       -2.067344   -2.224387   -1.078249
C       -2.293248   -2.204582    0.279659
H       -1.262921   -2.814268   -1.507647
H       -2.806767   -1.853923   -1.780705
H       -1.679437   -2.784883    0.962059
H       -3.220106   -1.817838    0.690219

34
Ni-C-t_177, G=-1165.736687 a.u.
C       -3.713514   -2.076401   -0.044522
C       -2.342099   -2.168429   -0.209739
C       -1.354762   -1.150245   -0.181074
C       -4.544238   -0.960177    0.201086
C       -1.629824    0.220251    0.033409
C       -4.177144    0.364594    0.340307
C       -2.882987    0.911173    0.268121
H       -4.241325   -3.026106   -0.114763
H       -1.953758   -3.168046   -0.388279
H       -5.605882   -1.177847    0.291055
H       -4.980145    1.075848    0.527805
C       -1.155252    2.342632    0.265008
H       -0.530971    3.226994    0.311616
C       -2.531227    2.277118    0.412420
H       -3.208052    3.100467    0.600108
N       -0.604434    1.113732    0.037437
S        0.304663   -1.596913   -0.428871
Ni       1.265823    0.428284   -0.245384
C        2.995710   -0.466949   -0.443370
C        3.464234   -1.111094    0.863643
H        3.731070    0.274234   -0.785308
H        2.901439   -1.219100   -1.236525
H        2.738106   -1.866137    1.188575
H        3.499842   -0.360554    1.667476
C        4.851437   -1.766221    0.739481
H        4.845993   -2.552280   -0.025357
H        5.613908   -1.030931    0.452762
H        5.164156   -2.221756    1.687568
C        2.006093    2.283025   -0.936742
C        2.230082    2.197211    0.415714
H        1.128723    2.782749   -1.335840
H        2.780336    2.035280   -1.655466
H        1.540515    2.630377    1.134143
H        3.190374    1.880422    0.808595

36
Ni-C-t_178, G=-1166.903985 a.u.
C       -2.749179   -1.971499   -0.375485
C       -1.641711   -1.131995   -0.297862
C       -1.808974    0.196622    0.090272
C       -3.091896    0.732593    0.409785
C       -4.200819   -0.129693    0.346175
C       -4.020204   -1.458793   -0.038349
H       -5.198013    0.230353    0.588545
H       -4.880612   -2.120428   -0.092727
C       -1.476149    2.291098    0.582387
H       -0.925274    3.211657    0.739992
N       -0.819375    1.137538    0.202048
C       -2.839237    2.105392    0.728405
H       -3.559130    2.853775    1.033817
H       -2.644787   -3.004520   -0.695562
S        0.040971   -1.542317   -0.745254
C        0.512538   -2.727684    0.576317
H        1.568192   -2.972896    0.441023
H        0.346501   -2.288646    1.561545
H       -0.086985   -3.633103    0.461599
Ni       1.004924    0.556053   -0.261445
C        2.795195   -0.211616   -0.477674
C        3.384669   -0.525426    0.901695
H        3.441903    0.492586   -1.017290
H        2.741712   -1.120261   -1.091915
H        2.695812   -1.153739    1.483635
H        3.501917    0.398510    1.484631
C        4.749227   -1.235449    0.825771
H        4.667777   -2.191212    0.293552
H        5.481268   -0.621031    0.287974
H        5.149903   -1.439713    1.826425
C        1.484737    2.365272   -1.224016
C        1.869839    2.449226    0.093934
H        0.510797    2.719043   -1.547280
H        2.197759    2.118062   -2.004606
H        1.223245    2.892167    0.844119
H        2.902027    2.285921    0.384569

40
Ni-C-t_179, G=-883.572373 a.u.
C        2.382633    1.736551   -0.254619
C        1.485685    0.678746   -0.100534
C        1.814134   -0.623735    0.221787
C        3.176459   -0.873439    0.408502
C        4.118592    0.162720    0.259992
C        3.746403    1.466331   -0.067640
H        3.523832   -1.867991    0.669145
H        5.168812   -0.067455    0.408122
H        4.494293    2.244857   -0.176222
C        0.522544   -1.909691    1.804642
H       -0.319483   -2.597671    1.912258
H        1.417704   -2.379686    2.229985
H        0.310728   -0.992743    2.360129
C        0.279825    2.468014   -0.624728
H       -0.658744    2.958000   -0.825248
N        0.720404   -1.583049    0.360132
C        1.010232   -2.824382   -0.404380
H        1.880749   -3.354049   -0.000242
H        0.151888   -3.497907   -0.346213
H        1.205622   -2.571003   -1.448437
O        0.190244    1.099618   -0.321450
C        1.563439    2.883720   -0.594401
H        1.898910    3.892380   -0.792401
Ni      -1.131130   -0.498617   -0.264981
C       -2.631684    0.696986   -0.393935
C       -2.800915    1.262190    1.011659
H       -3.542688    0.211665   -0.752116
H       -2.316466    1.438574   -1.137856
H       -1.858366    1.684453    1.385235
H       -3.088527    0.463091    1.708103
C       -3.884579    2.363511    1.051111
H       -3.622000    3.202194    0.397012
H       -4.854484    1.972675    0.726505
H       -3.996058    2.748801    2.069954
C       -2.009915   -1.830537   -1.563826
C       -2.379509   -2.137633   -0.265820
H       -1.175224   -2.335766   -2.043140
H       -2.664417   -1.269824   -2.223804
H       -1.864971   -2.915593    0.290833
H       -3.344320   -1.837425    0.131681

34
Ni-C-t_180, G=-862.995147 a.u.
C        3.122846    2.428504   -0.231076
C        1.765581    2.232680   -0.324526
C        1.004582    1.020156   -0.210161
C        4.194420    1.515964    0.004737
C        1.649429   -0.230112    0.037403
C        4.140835    0.160055    0.205725
C        2.969486   -0.645625    0.221359
H        3.439633    3.460969   -0.359178
H        1.144326    3.103958   -0.513522
H        5.183341    1.965443    0.026351
H        5.080375   -0.360651    0.370229
C        1.597534   -2.418908    0.365862
H        1.072189   -3.357061    0.461446
C        2.903482   -2.070534    0.432226
H        3.738327   -2.734028    0.610017
O       -0.265097    1.063411   -0.332268
O        0.812830   -1.315445    0.125916
Ni      -1.368216   -0.506288   -0.219422
C       -2.924504    0.583062   -0.472517
C       -3.171515    1.396104    0.785515
H       -3.771529   -0.050674   -0.748564
H       -2.602934    1.187530   -1.327470
H       -2.271911    1.962035    1.050575
H       -3.404731    0.737229    1.632137
C       -4.345917    2.378355    0.579568
H       -4.136206    3.079266   -0.235531
H       -5.273431    1.846824    0.340688
H       -4.514491    2.959448    1.492460
C       -2.206993   -2.265062   -0.889703
C       -2.416959   -2.144572    0.468054
H       -1.358976   -2.823708   -1.282072
H       -2.979095   -2.016332   -1.611651
H       -1.745073   -2.610438    1.186875
H       -3.365444   -1.797877    0.867036

32
Ni-C-t_181, G=-824.517508 a.u.
C       -2.119014    2.121800    0.354214
C       -3.333839    1.525182    0.417862
C       -3.127338    0.105428    0.202744
C       -1.753997   -0.028448    0.022091
C       -3.913718   -1.060392    0.139148
C       -1.039159   -1.205148   -0.221066
C       -1.853053   -2.351913   -0.278784
C       -3.248097   -2.263156   -0.101222
H       -4.990491   -1.029703    0.270999
H       -1.792284    3.145800    0.453682
H       -4.272362    2.032433    0.597418
H       -3.828847   -3.180809   -0.155918
O       -1.114246    1.196306    0.111121
O        0.278943   -1.185294   -0.377601
H       -1.381620   -3.312310   -0.464876
Ni       1.051886    0.504210   -0.232957
C        2.748968   -0.354086   -0.490233
C        3.123830   -1.173632    0.734964
H        3.497668    0.409815   -0.730033
H        2.550732   -0.979157   -1.365850
H        2.311840   -1.873013    0.956934
H        3.238342   -0.521556    1.612530
C        4.434731   -1.954818    0.521199
H        4.345420   -2.646385   -0.324715
H        5.274879   -1.280271    0.314720
H        4.687238   -2.542990    1.411608
C        1.650754    2.391573   -0.789265
C        1.841123    2.228212    0.569332
H        0.742629    2.846075   -1.178235
H        2.470211    2.293270   -1.494708
H        1.090340    2.554448    1.285195
H        2.818763    1.994756    0.979981

32
Ni-C-t_182, G=-1209.261272 a.u.
C        0.404716    2.156786   -0.660100
C        1.681731    2.583481   -0.625245
C        2.507015    1.454077   -0.247166
C        1.618717    0.388499   -0.076732
C        3.875342    1.225739   -0.039213
C        2.022358   -0.882842    0.284206
C        3.376268   -1.114631    0.492014
C        4.287358   -0.054199    0.327157
H        4.598324    2.025294   -0.161438
H       -0.533699    2.633967   -0.886947
H        2.012883    3.589091   -0.845083
H        5.341734   -0.250210    0.492209
O        0.317232    0.790532   -0.322706
H        3.723037   -2.101846    0.777082
Cl       0.790398   -2.129354    0.461027
Ni      -1.231294   -0.609498   -0.200433
C       -2.620745    0.689031   -0.365143
C       -2.703493    1.392038    0.980335
H       -3.567143    0.233244   -0.663135
H       -2.249802    1.311414   -1.189393
H       -1.719587    1.757153    1.301892
H       -3.050960    0.693095    1.751161
C       -3.681145    2.589488    0.915529
H       -3.353014    3.334080    0.182110
H       -4.688465    2.261940    0.639300
H       -3.737165    3.077035    1.894034
C       -2.255350   -2.074407   -1.220027
C       -2.570749   -2.148602    0.125001
H       -1.461738   -2.686240   -1.644713
H       -2.918135   -1.592938   -1.933376
H       -2.049236   -2.836033    0.787480
H       -3.497579   -1.735085    0.511448

32
Ni-C-t_183, G=-848.898542 a.u.
C        0.498708    2.150965   -0.568393
C        1.799107    2.499748   -0.491752
C        2.556089    1.308790   -0.150550
C        1.602477    0.297936   -0.046094
C        3.901414    0.971139    0.073442
C        1.911982   -1.009456    0.259504
C        3.228728   -1.359926    0.482614
C        4.212370   -0.352084    0.385471
H        4.684240    1.718791    0.004997
H       -0.410101    2.686058   -0.790595
H        2.189102    3.494094   -0.660620
H        5.247091   -0.627300    0.560687
O        0.330110    0.777883   -0.293193
H        3.490891   -2.384028    0.724595
F        0.861270   -1.897986    0.319643
Ni      -1.113678   -0.681966   -0.179212
C       -2.599146    0.479395   -0.430499
C       -2.800556    1.255503    0.860149
H       -3.484595   -0.082122   -0.736115
H       -2.237825    1.082168   -1.274922
H       -1.865189    1.723222    1.193152
H       -3.122196    0.581233    1.662968
C       -3.870712    2.356788    0.672685
H       -3.573667    3.076286   -0.098014
H       -4.833954    1.925808    0.381608
H       -4.010938    2.901662    1.611723
C       -1.979016   -2.371025   -0.950391
C       -2.237040   -2.292181    0.406015
H       -1.118389   -2.924920   -1.322418
H       -2.722438   -2.088967   -1.690667
H       -1.590083   -2.790576    1.126173
H       -3.197711   -1.951095    0.780922

36
Ni-C-t_184, G=-864.159872 a.u.
C       -0.260811   -2.352747   -0.547228
C       -1.528912   -2.802644   -0.449726
C       -2.376984   -1.665142   -0.144884
C       -1.511633   -0.578665   -0.082249
C       -3.744906   -1.429043    0.075898
C       -1.884086    0.728875    0.176085
C       -3.238849    0.959947    0.394905
C       -4.144840   -0.122610    0.341514
H       -4.469315   -2.235348    0.039994
H        0.685884   -2.822539   -0.757076
H       -1.837944   -3.830385   -0.581892
H       -5.195653    0.085107    0.515722
O       -0.205467   -0.964333   -0.322171
O       -0.843483    1.643224    0.181071
H       -3.612394    1.954993    0.605711
C       -1.197002    3.023991    0.400089
H       -1.897414    3.357759   -0.370615
H       -1.635287    3.145406    1.394638
H       -0.273754    3.597285    0.331075
Ni       1.108607    0.602546   -0.214650
C        2.630549   -0.540792   -0.408346
C        2.854394   -1.261979    0.913281
H        3.511705    0.017608   -0.732843
H        2.304038   -1.193997   -1.228163
H        1.932120   -1.741468    1.264867
H        3.151315   -0.545873    1.689656
C        3.956575   -2.336572    0.778024
H        3.684699   -3.096927    0.037427
H        4.907912   -1.890541    0.469883
H        4.111630   -2.838508    1.738583
C        2.019887    2.241110   -1.048805
C        2.283131    2.206104    0.308231
H        1.185023    2.812027   -1.449883
H        2.750615    1.901485   -1.776944
H        1.674683    2.758552    1.020544
H        3.233654    1.843968    0.687572

38
Ni-C-t_185, G=-1168.979844 a.u.
C       -3.697391    2.060709    0.321097
C       -2.325340    2.089474    0.211335
C       -1.390409    1.039258   -0.064628
C       -4.628944    0.988287    0.180301
C       -1.836917   -0.307643   -0.173581
C       -4.370211   -0.335916   -0.053449
C       -3.086390   -0.936781   -0.194558
H       -4.154404    3.023889    0.536219
H       -1.881879    3.071635    0.342530
H       -5.674468    1.266942    0.279571
H       -5.219681   -1.010460   -0.120593
C       -1.486498   -2.493315   -0.428166
H       -0.837323   -3.346165   -0.551530
C       -2.827968   -2.343279   -0.368255
H       -3.567946   -3.128516   -0.435795
O       -0.859375   -1.272694   -0.305409
P        0.318719    1.329719   -0.400924
C        0.727143    3.010464    0.265661
H        1.808017    3.146593    0.169799
H        0.248039    3.797213   -0.324731
H        0.455787    3.123700    1.319975
Ni       1.334790   -0.597031    0.160564
C        3.003284    0.289981    0.560466
C        3.741458    0.732542   -0.697233
H        3.580215   -0.449565    1.125274
H        2.760254    1.121894    1.229952
H        3.162167    1.487251   -1.243406
H        3.862757   -0.112528   -1.387534
C        5.132295    1.305079   -0.357786
H        5.053716    2.174517    0.304706
H        5.759008    0.558181    0.142133
H        5.648268    1.621177   -1.270779
C        1.768414   -2.421282    1.180688
C        2.216262   -2.531277   -0.109600
H        0.787171   -2.786567    1.475693
H        2.434039   -2.153011    1.995440
H        1.609956   -2.986966   -0.890026
H        3.253667   -2.344398   -0.369317

40
Ni-C-t_186, G=-1170.217951 a.u.
C        3.222134    0.820711   -0.379155
C        1.943536    0.303014   -0.149189
C        1.634520   -1.040369    0.020169
C        2.722038   -1.923402   -0.055572
C        4.023292   -1.445579   -0.287806
C        4.290542   -0.085274   -0.450348
H        2.566068   -2.991481    0.065469
H        4.840887   -2.157472   -0.340937
H        5.304192    0.259719   -0.627980
C       -0.200331   -2.249702    1.962337
H       -1.236878   -2.516681    2.190403
H        0.409191   -3.158967    1.969390
H        0.163320   -1.569418    2.737222
C        1.733454    2.504688   -0.318246
H        1.148509    3.410816   -0.316461
C       -0.582504   -2.736168   -0.880929
H        0.052078   -3.617883   -0.746461
H       -1.625130   -3.029097   -0.725541
H       -0.468238   -2.367171   -1.903625
O        1.011360    1.323933   -0.109755
C        3.049565    2.254617   -0.483787
H        3.815085    2.997235   -0.661192
P       -0.120650   -1.420479    0.319315
Ni      -1.083058    0.623941    0.238344
C       -2.844699   -0.168737    0.316608
C       -3.380745   -0.318043   -1.106165
H       -3.441084    0.534030    0.908345
H       -2.839670   -1.125378    0.849451
H       -2.755525   -1.009339   -1.684392
H       -3.346659    0.641378   -1.637822
C       -4.834203   -0.834760   -1.108790
H       -4.908345   -1.814299   -0.623135
H       -5.500540   -0.145796   -0.578272
H       -5.201995   -0.937261   -2.135297
C       -1.562092    2.472475    1.290479
C       -1.875472    2.657846   -0.023715
H       -0.585025    2.738505    1.687748
H       -2.317210    2.203224    2.023054
H       -1.169289    3.089818   -0.728663
H       -2.893464    2.542997   -0.381964

34
Ni-C-t_187, G=-1185.959181 a.u.
C       -3.682996   -2.138847   -0.093288
C       -2.311907   -2.173840   -0.237099
C       -1.345500   -1.121730   -0.182410
C       -4.568535   -1.054378    0.154463
C       -1.738017    0.218440    0.049851
C       -4.262700    0.274661    0.316316
C       -2.970026    0.857414    0.268624
H       -4.170352   -3.106609   -0.184404
H       -1.881718   -3.154305   -0.422644
H       -5.620137   -1.318975    0.223256
H       -5.085822    0.960093    0.499727
C       -1.331765    2.387882    0.321402
H       -0.661996    3.232220    0.374187
C       -2.671289    2.255314    0.439957
H       -3.383622    3.046542    0.627850
O       -0.741621    1.167478    0.084235
S        0.303852   -1.535382   -0.410348
Ni       1.387892    0.437265   -0.245962
C        3.073097   -0.497204   -0.437911
C        3.475632   -1.147264    0.878376
H        3.803056    0.246191   -0.771617
H        2.910547   -1.220296   -1.244142
H        2.727571   -1.885968    1.187715
H        3.527449   -0.397517    1.679133
C        4.849570   -1.839127    0.751934
H        4.828744   -2.621512   -0.014355
H        5.634134   -1.122833    0.483975
H        5.127149   -2.304432    1.703785
C        2.085748    2.285350   -0.972439
C        2.314352    2.227902    0.380965
H        1.194391    2.757295   -1.381034
H        2.863622    2.055177   -1.693917
H        1.618863    2.659899    1.097706
H        3.284471    1.950472    0.780959

32
Ni-C-t_188, G=-1147.489659 a.u.
C        0.462354    2.145928   -0.703984
C        1.751765    2.547904   -0.653448
C        2.544886    1.404745   -0.247671
C        1.633220    0.363347   -0.079222
C        3.901992    1.130095   -0.010104
C        1.910436   -0.941920    0.305430
C        3.275161   -1.184056    0.534984
C        4.236088   -0.167779    0.378582
H        4.663077    1.895397   -0.125573
H       -0.460895    2.642475   -0.952071
H        2.105408    3.544458   -0.881183
H        5.278555   -0.409412    0.569017
O        0.343542    0.801222   -0.356849
H        3.587434   -2.177993    0.840742
S        0.583629   -2.086574    0.467668
Ni      -1.145070   -0.643727   -0.167762
C       -2.543263    0.699841   -0.364014
C       -2.656765    1.436674    0.969400
H       -3.506516    0.266343   -0.655918
H       -2.212165    1.353579   -1.183432
H       -1.677084    1.822849    1.282406
H       -2.969235    0.733845    1.754640
C       -3.658920    2.606984    0.926260
H       -3.361093    3.355077    0.181371
H       -4.662486    2.255476    0.659112
H       -3.723595    3.107751    1.899809
C       -2.207969   -2.014896   -1.267944
C       -2.532516   -2.141995    0.074718
H       -1.449344   -2.650557   -1.714347
H       -2.840849   -1.457364   -1.951536
H       -2.058599   -2.898808    0.691840
H       -3.435856   -1.692586    0.476638

36
Ni-C-t_189, G=-1187.148012 a.u.
C        0.334648    2.398715   -0.356841
C        1.613289    2.825493   -0.372982
C        2.457171    1.658663   -0.215271
C        1.581987    0.574784   -0.107156
C        3.835143    1.401949   -0.153795
C        1.974252   -0.744721    0.057174
C        3.351112   -0.984435    0.103511
C        4.261134    0.083092    0.004510
H        4.556266    2.209034   -0.233236
H       -0.616373    2.898052   -0.436749
H        1.930386    3.853173   -0.484873
H        5.324068   -0.131883    0.045715
O        0.268435    1.003786   -0.192884
H        3.716877   -2.000774    0.211300
S        0.712007   -2.004048    0.148823
C        0.591901   -2.294933    1.965602
H       -0.215200   -3.015598    2.119530
H        1.530197   -2.726194    2.318626
H        0.375047   -1.367033    2.497520
Ni      -1.216772   -0.494254   -0.342025
C       -2.632639    0.797992   -0.401115
C       -2.801306    1.253119    1.042867
H       -3.558912    0.397389   -0.819179
H       -2.247182    1.570318   -1.078023
H       -1.841198    1.562245    1.478282
H       -3.175026    0.423751    1.657619
C       -3.793670    2.434015    1.149778
H       -3.442673    3.301585    0.580157
H       -4.779738    2.154228    0.765207
H       -3.908567    2.737305    2.195518
C       -2.131143   -1.683209   -1.764318
C       -2.554701   -2.070418   -0.505599
H       -1.297294   -2.184531   -2.250893
H       -2.740354   -1.044506   -2.396565
H       -2.086950   -2.909419    0.003122
H       -3.516433   -1.754185   -0.112675

38
Ni-C-t_190, G=-878.590366 a.u.
C       -3.081034    1.242033   -0.430440
C       -3.736554    0.059450   -0.481949
C       -1.561302   -0.430978   -0.046845
H       -4.778071   -0.157474   -0.663838
N       -2.799298   -0.943022   -0.241987
N       -1.752425    0.923018   -0.162348
C       -3.155480   -2.363633   -0.262668
H       -4.203033   -2.468330    0.025151
H       -3.017768   -2.779272   -1.265128
H       -2.543774   -2.911333    0.452070
H       -3.445626    2.247811   -0.557013
C       -0.662873    1.800162    0.007892
C       -0.809777    3.184258   -0.036873
N        0.518370    1.185078    0.223336
C        0.320276    3.974995    0.153209
H       -1.778054    3.637032   -0.210184
C        1.598576    1.967993    0.409166
C        1.547620    3.356565    0.382401
H        0.236997    5.056769    0.124777
H        2.534772    1.456733    0.583735
H        2.453590    3.930841    0.539052
Ni       0.419036   -0.865099    0.267986
C        2.354878   -1.055814    0.387068
C        2.981039   -0.801111   -0.986201
H        2.636830   -2.051549    0.744593
H        2.693704   -0.346424    1.153066
H        2.690272    0.181959   -1.379871
H        2.599517   -1.535185   -1.709857
C        4.519239   -0.891951   -0.957690
H        4.948537   -0.145122   -0.279205
H        4.849539   -1.878989   -0.615267
H        4.939076   -0.722665   -1.955490
C        0.172221   -2.699535    1.287729
C        0.307495   -2.960178   -0.053951
H       -0.801554   -2.589343    1.756093
H        1.012196   -2.794231    1.968096
H       -0.552515   -3.086525   -0.702477
H        1.259900   -3.271006   -0.469991

40
Ni-C-t_191, G=-954.803716 a.u.
C        2.965441   -0.523405    0.272379
C        2.988100   -1.891260    0.357791
C        0.801173   -1.310670    0.020987
H        3.809672   -2.573911    0.509551
N        1.678735   -2.332060    0.199987
N        1.613893   -0.215315    0.068959
C        1.322285   -3.750643    0.272138
H        2.096460   -4.341666   -0.221478
H        1.236209   -4.067520    1.315591
H        0.375472   -3.913279   -0.239431
C        1.143652    1.075387   -0.084011
C        2.067921    2.134949   -0.039686
N       -0.182143    1.192459   -0.266908
C        1.530695    3.422202   -0.212005
C       -0.657428    2.439452   -0.431953
C        0.163174    3.569619   -0.411251
H        2.185392    4.288579   -0.190098
H       -1.724651    2.533812   -0.582744
H       -0.279522    4.549504   -0.550192
C        3.471185    1.834656    0.172992
H        4.172329    2.662224    0.207860
C        3.907878    0.555854    0.324763
H        4.956913    0.332123    0.483061
Ni      -1.148831   -0.641996   -0.258815
C       -2.893506    0.209594   -0.374094
C       -3.289149    0.768833    0.994063
H       -3.655028   -0.493364   -0.727314
H       -2.801295    0.986294   -1.144178
H       -2.522681    1.454962    1.378300
H       -3.351593   -0.047668    1.726967
C       -4.643990    1.502763    0.958583
H       -4.616066    2.355628    0.269901
H       -5.445748    0.834392    0.625369
H       -4.909753    1.879770    1.952437
C       -1.899336   -2.376232   -1.203051
C       -2.127730   -2.476146    0.147884
H       -1.014194   -2.800786   -1.667557
H       -2.680534   -2.054351   -1.884095
H       -1.441010   -2.995910    0.807945
H       -3.098704   -2.238236    0.569470

36
Ni-C-t_192, G=-840.068673 a.u.
C       -3.120306    1.304639   -0.346407
C       -0.694408    1.886102    0.023802
C       -0.594790    3.264560    0.026649
C       -3.765110    0.107763   -0.409041
C       -1.560632   -0.328443   -0.050213
H       -4.807006   -0.126231   -0.565449
N       -2.800925   -0.875703   -0.231524
N       -1.788556    1.011365   -0.129049
C       -3.124598   -2.292998   -0.158645
H       -3.444980   -2.572678    0.851358
H       -3.932493   -2.518079   -0.860122
H       -2.252154   -2.884576   -0.431867
C        1.414621    2.294735    0.385895
H        2.458282    2.088318    0.572607
C        0.784953    3.523389    0.262681
H        1.254860    4.495892    0.335475
H       -3.485495    2.314438   -0.444537
H       -1.389014    3.986616   -0.112924
N        0.505705    1.273947    0.236945
Ni       0.481397   -0.655328    0.251698
C        2.427822   -0.688286    0.458005
C        3.157617   -0.397407   -0.854825
H        2.738841   -1.666426    0.851258
H        2.664063    0.060300    1.222240
H        2.837591    0.572322   -1.252867
H        2.880524   -1.142775   -1.615664
C        4.689599   -0.400711   -0.703461
H        5.014928    0.362960    0.013894
H        5.050580   -1.370439   -0.337686
H        5.187410   -0.195975   -1.659887
C        0.281926   -2.595557    1.012841
C        0.549725   -2.668506   -0.334626
H       -0.731486   -2.631073    1.398244
H        1.070642   -2.722923    1.747357
H       -0.240057   -2.759604   -1.074121
H        1.553763   -2.863812   -0.695410

38
Ni-C-t_193, G=-916.276940 a.u.
C       -3.030586   -0.098560    0.232334
C       -0.938150   -1.239918   -0.104492
C       -1.529832   -2.498262   -0.106379
C       -2.949466   -2.539782    0.077298
C       -3.680818   -1.379319    0.243435
C       -3.339314    1.247646    0.342033
C       -1.062462    1.133243    0.037048
H       -3.473082   -3.492550    0.087396
H       -4.755758   -1.418303    0.381626
H       -4.282207    1.749763    0.490793
N       -2.142463    1.951690    0.220000
N       -1.648000   -0.089998    0.053541
C       -2.071692    3.403386    0.289936
H       -2.708020    3.853436   -0.478918
H       -2.399152    3.756999    1.273243
H       -1.040030    3.713756    0.124739
C        0.716671   -2.562321   -0.416702
H        1.743764   -2.860234   -0.578361
C       -0.403205   -3.372710   -0.316575
H       -0.413588   -4.452601   -0.387316
N        0.386504   -1.213914   -0.281766
Ni       1.054231    0.631998   -0.263460
C        2.869359   -0.056279   -0.428024
C        3.382511   -0.599582    0.905431
H        3.530045    0.739111   -0.798017
H        2.824307   -0.839683   -1.192776
H        2.712988   -1.386985    1.270334
H        3.365808    0.191859    1.669426
C        4.814614   -1.156988    0.808517
H        4.867963   -1.980330    0.085610
H        5.520550   -0.383755    0.480287
H        5.160418   -1.538142    1.777571
C        1.566615    2.491783   -1.061724
C        1.790871    2.510437    0.296166
H        0.632764    2.842923   -1.488450
H        2.379243    2.329774   -1.762925
H        1.044538    2.882205    0.990730
H        2.787992    2.365717    0.699638

35
Ni-C-t_194, G=-822.881442 a.u.
C       -2.130461   -0.037944   -0.184282
C       -3.468136   -0.387267   -0.432424
C       -3.502192   -1.790237   -0.469708
C       -2.188607   -2.226169   -0.242942
N       -1.356846   -1.171145   -0.070815
H       -4.303250    0.288709   -0.568385
H       -4.366898   -2.419196   -0.639473
H       -1.825499   -3.246945   -0.196976
C       -1.454381    1.209635   -0.024349
C       -2.087976    2.470136   -0.085419
N       -0.103678    1.123881    0.210628
C       -1.351250    3.623624    0.101260
H       -3.154902    2.509481   -0.276478
C        0.592946    2.260597    0.396080
C        0.025546    3.524154    0.352498
H       -1.835417    4.595524    0.056559
H        1.652029    2.144757    0.587462
H        0.643024    4.401471    0.510366
Ni       0.551518   -0.782443    0.240160
C        2.423225   -0.277838    0.435019
C        3.019507    0.216685   -0.886898
H        3.013982   -1.126755    0.804324
H        2.470541    0.492753    1.217028
H        2.427460    1.047403   -1.292909
H        2.961317   -0.582085   -1.640559
C        4.486283    0.666199   -0.760119
H        4.584354    1.497372   -0.050432
H        5.119386   -0.152291   -0.395978
H        4.888733    0.999307   -1.724980
C        0.886661   -2.673729    1.091650
C        1.143444   -2.742067   -0.256859
H       -0.087324   -2.935165    1.492296
H        1.687761   -2.547019    1.813000
H        0.381659   -3.065219   -0.958906
H        2.156564   -2.677529   -0.640164

35
Ni-C-t_195, G=-843.121770 a.u.
C       -1.081210    2.447781   -0.443515
C       -0.279696    3.537538   -0.355061
C        1.050090    3.063491   -0.117928
C        0.990030    1.701175   -0.073844
O       -0.325837    1.302295   -0.272282
H       -2.134821    2.300334   -0.610451
H       -0.593652    4.567280   -0.449785
H        1.936455    3.670635   -0.000203
C        1.938225    0.621332    0.106732
C        3.301440    0.864538    0.323347
N        1.433112   -0.638380    0.047535
C        4.164549   -0.212478    0.478087
H        3.669401    1.883590    0.367287
C        2.285961   -1.668940    0.195976
C        3.648864   -1.509283    0.411344
H        5.223648   -0.044880    0.646702
H        1.857808   -2.663853    0.136687
H        4.285225   -2.379919    0.523607
Ni      -0.637460   -0.749584   -0.239917
C       -2.543100   -0.536859   -0.384426
C       -3.083152   -0.088723    0.971314
H       -3.051261   -1.437170   -0.739976
H       -2.631864    0.228556   -1.168206
H       -2.511083    0.761367    1.366839
H       -2.973611   -0.898447    1.704332
C       -4.572059    0.309431    0.889842
H       -4.724644    1.146085    0.198193
H       -5.185019   -0.528341    0.540810
H       -4.941237    0.613234    1.875056
C       -0.682010   -2.600805   -1.163149
C       -0.905254   -2.758618    0.190749
H        0.312621   -2.697977   -1.590965
H       -1.502941   -2.602842   -1.873653
H       -0.099174   -2.998011    0.879267
H       -1.908116   -2.898461    0.580836

37
Ni-C-t_196, G=-919.313014 a.u.
C        3.523901    1.812152   -0.088559
C        2.129410    1.861470   -0.248829
C        1.248791    0.771463   -0.151578
C        4.320927    0.701741    0.196290
C        1.440805   -0.574750    0.103637
C        3.969905   -0.643987    0.396108
C        2.707746   -1.241997    0.361498
H        4.047351    2.758624   -0.199751
H        5.384043    0.911653    0.275963
H        4.801109   -1.313937    0.606364
O       -0.041269    1.186226   -0.363279
N        0.408446   -1.444430    0.140060
C        0.971462   -2.670432    0.415976
H        0.347775   -3.552067    0.498623
C        0.010933    2.558240   -0.601506
C        1.282750    3.002501   -0.542875
H        1.608182    4.023010   -0.689406
H       -0.940458    3.031011   -0.787618
C        2.346058   -2.602820    0.558162
H        3.015123   -3.423629    0.776619
Ni      -1.415277   -0.617829   -0.210967
C       -2.965336    0.485422   -0.316350
C       -3.102251    1.074592    1.084667
H       -3.880267   -0.012962   -0.647168
H       -2.680119    1.227185   -1.077402
H       -2.131951    1.435166    1.459237
H       -3.435877    0.299289    1.786093
C       -4.105082    2.248665    1.124693
H       -3.787977    3.065925    0.466789
H       -5.099100    1.923944    0.800192
H       -4.190833    2.644893    2.141963
C       -2.250465   -2.100620   -1.367774
C       -2.550392   -2.319353   -0.032675
H       -1.388825   -2.573677   -1.831888
H       -2.976138   -1.655467   -2.041734
H       -1.945234   -2.984054    0.577465
H       -3.522986   -2.058204    0.373237

33
Ni-C-t_197, G=-804.606600 a.u.
C        0.699005    2.491791    0.427239
C       -0.183890    3.512064    0.313833
C       -1.476249    2.945241    0.049504
C       -1.327415    1.586524    0.012857
O        0.022825    1.290199    0.243179
H        1.755022    2.415180    0.619410
H        0.052522    4.563065    0.409763
H       -2.404211    3.479898   -0.091182
C       -2.129423    0.417172   -0.176266
C       -3.491972    0.235363   -0.423959
N       -1.488643   -0.805290   -0.102400
C       -3.692101   -1.159427   -0.502522
H       -4.237130    1.013310   -0.532672
C       -2.447612   -1.754125   -0.300149
H       -4.627437   -1.673078   -0.685745
H       -2.204369   -2.810545   -0.287227
Ni       0.441655   -0.731155    0.224105
C        2.340078   -0.412524    0.441499
C        2.946718    0.072556   -0.877341
H        2.880114   -1.293372    0.809882
H        2.397775    0.355516    1.227441
H        2.373598    0.919785   -1.277419
H        2.875517   -0.721848   -1.633940
C        4.422227    0.492565   -0.741670
H        4.534220    1.317152   -0.026793
H        5.037153   -0.341091   -0.381771
H        4.831518    0.823781   -1.703824
C        0.534181   -2.595308    1.093919
C        0.793588   -2.701425   -0.260115
H       -0.469157   -2.737555    1.482864
H        1.340356   -2.582886    1.821058
H        0.002433   -2.938672   -0.964430
H        1.810809   -2.783656   -0.629973

23
Ni-D-c_031, G=-1003.442103 a.u., freq(imag)=i272.28
C       -2.818362   -1.032372    0.025456
H       -3.642890   -1.731297   -0.030807
C       -2.959171    0.220979    0.422167
H       -3.865717    0.720060    0.736152
F       -1.866267    1.062448    0.473150
Cl      -1.265653   -1.667340   -0.446327
Ni       0.068304    0.623571   -0.105952
C        2.180114   -0.896007    0.731255
C        1.907870   -0.100031   -0.543347
H        2.826537   -0.307349    1.392419
H        1.259521   -1.097035    1.296948
H        1.296192   -0.612545   -1.308994
H        2.836199    0.147837   -1.055660
C        2.861994   -2.237521    0.397619
H        2.225471   -2.867994   -0.233107
H        3.809713   -2.078711   -0.127527
H        3.073638   -2.788319    1.319203
C        0.576505    2.452352    0.111369
C        1.822674    1.953766   -0.352967
H        0.455236    2.686953    1.169766
H       -0.059447    3.012307   -0.575454
H        2.653783    1.909399    0.345731
H        2.102017    2.162459   -1.382102

23
Ni-D-c_032, G=-941.678654 a.u., freq(imag)=i377.90
C       -2.521446   -1.415769    0.019490
H       -3.205669   -2.260922   -0.009316
C       -3.015037   -0.238790    0.389846
H       -4.001857    0.078639    0.690012
F       -2.121003    0.860325    0.426994
S       -0.847410   -1.683111   -0.416820
Ni      -0.202046    0.522007   -0.109630
C        2.375052   -0.595776    0.701581
C        1.869582    0.080189   -0.571170
H        2.809746    0.158767    1.372347
H        1.546129   -1.061109    1.243716
H        1.375107   -0.601572   -1.268414
H        2.706813    0.493192   -1.135496
C        3.436282   -1.663618    0.386697
H        3.018764   -2.459184   -0.240495
H        4.294787   -1.231239   -0.142382
H        3.807211   -2.124729    1.309245
C        0.166150    2.397192    0.170927
C        1.436762    2.037901   -0.361654
H        0.076135    2.605646    1.237273
H       -0.546055    2.917666   -0.469285
H        2.303567    2.131196    0.287927
H        1.636106    2.316315   -1.393632

27
Ni-D-c_033, G=-981.330751 a.u., freq(imag)=i322.22
C        2.810066    0.612094   -0.161014
H        3.691360    1.228306   -0.310087
C        2.933264   -0.615831    0.319478
H        3.827980   -1.150296    0.610799
F        1.809249   -1.398173    0.505558
S        1.231681    1.253003   -0.667294
C        1.026442    2.656695    0.506054
H        0.071924    3.128028    0.261433
H        1.025058    2.307482    1.539384
H        1.831147    3.376133    0.340870
Ni      -0.094185   -0.751694   -0.086393
C       -2.320844    0.828942    0.626153
C       -1.987731   -0.018987   -0.598549
H       -2.934315    0.240960    1.319363
H       -1.417698    1.108505    1.184341
H       -1.386957    0.481295   -1.369941
H       -2.899112   -0.314662   -1.116507
C       -3.086863    2.102962    0.223456
H       -2.497211    2.734392   -0.451670
H       -4.023405    1.855103   -0.287474
H       -3.334562    2.694386    1.110711
C       -0.718051   -2.524518    0.287234
C       -1.928055   -2.042893   -0.273265
H       -0.647620   -2.663479    1.366915
H       -0.072999   -3.164347   -0.316228
H       -2.789842   -1.936647    0.379552
H       -2.166056   -2.333005   -1.293044

27
Ni-D-c_034, G=-613.294607 a.u., freq(imag)=i310.25
C       -2.215443    1.474532   -0.109697
H       -2.791754    2.401107   -0.096914
C       -2.822406    0.202305   -0.555541
H       -3.856464    0.158830   -0.915448
N       -0.988815    1.388274    0.260168
O       -2.138147   -0.823631   -0.509134
C       -0.316079    2.584235    0.751583
H       -0.038515    2.421917    1.799267
H        0.606748    2.731966    0.182895
H       -0.943379    3.477814    0.677626
Ni      -0.288935   -0.596613    0.107460
C        2.168963    0.406830   -0.793940
C        1.708620   -0.171989    0.544354
H        2.518693   -0.407750   -1.439982
H        1.340793    0.884439   -1.334974
H        1.267977    0.551474    1.241178
H        2.558259   -0.585202    1.085326
C        3.312187    1.422689   -0.608115
H        3.007710    2.271993    0.014682
H        4.178795    0.954553   -0.128907
H        3.634581    1.815331   -1.577748
C       -0.052101   -2.505858    0.018856
C        1.232936   -2.197639    0.521856
H       -0.168588   -2.786166   -1.027955
H       -0.814931   -2.891571    0.694911
H        2.091349   -2.350661   -0.125413
H        1.425727   -2.362405    1.578329

31
Ni-D-c_035, G=-919.310702 a.u., freq(imag)=i208.07
C       -2.542687   -0.392961   -0.285064
H       -3.618450   -0.531173   -0.193277
C       -1.798017   -1.552183   -0.725156
H       -2.364124   -2.364165   -1.190460
N       -0.514268   -1.690023   -0.609291
C       -3.171578    2.187595    0.593009
H       -2.927906    2.515607    1.610816
H       -3.234991    3.086811   -0.029560
H       -4.140775    1.682152    0.603557
C        0.116852   -2.890854   -1.166060
H        0.875083   -2.595549   -1.899378
H        0.617660   -3.447170   -0.367936
H       -0.614623   -3.542963   -1.655316
P       -1.802363    1.105884   -0.037351
Ni       0.645949   -0.390000    0.174483
C        2.086462    0.946777   -0.999385
C        1.960525    1.143176    0.516935
H        2.962507    0.334141   -1.232493
H        1.207662    0.420123   -1.467824
H        1.268825    1.945471    0.780918
H        2.940288    1.359541    0.935461
C        2.155630    2.304140   -1.728979
H        1.250670    2.893030   -1.549037
H        3.018143    2.880394   -1.380962
H        2.259691    2.151187   -2.807310
C        0.714886   -1.147793    1.926095
C        1.783492   -0.186434    2.005006
H        0.973364   -2.201741    1.840583
H       -0.216608   -0.946558    2.452335
H        2.795047   -0.582296    1.965515
H        1.663894    0.636282    2.705756

27
Ni-D-c_036, G=-936.261314 a.u., freq(imag)=i255.99
C        2.682963    0.949216    0.516876
H        3.650659    1.300078    0.871596
C        1.732538    1.912200   -0.010605
H        2.037371    2.956747   -0.098925
N        0.559133    1.517513   -0.378680
C       -0.321974    2.526396   -0.962821
H       -0.534858    2.251752   -2.002202
H       -1.270068    2.543831   -0.418091
H        0.124588    3.525003   -0.942991
S        2.312948   -0.648274    0.554819
Ni       0.164064   -0.525768   -0.199981
C       -2.282711    0.205878    0.915099
C       -1.894528   -0.276288   -0.480281
H       -2.412318   -0.659146    1.577515
H       -1.492519    0.819322    1.368229
H       -1.661178    0.505822   -1.206192
H       -2.708746   -0.845929   -0.922491
C       -3.598937    1.010014    0.887393
H       -3.517566    1.905108    0.259850
H       -4.421728    0.402663    0.495422
H       -3.867865    1.331857    1.898640
C        0.212707   -2.507809   -0.214360
C       -1.119624   -2.316750   -0.611400
H        0.421914   -2.860101    0.794955
H        0.962912   -2.753133   -0.965407
H       -1.911565   -2.566330    0.086484
H       -1.376515   -2.403369   -1.662678

27
Ni-D-c_037, G=-998.454309 a.u., freq(imag)=i355.00
C        2.755988    1.044394    0.477571
H        3.767200    1.281867    0.760500
C        1.769331    1.835962   -0.004630
H        2.011945    2.900783   -0.073116
N        0.545940    1.429783   -0.407274
C       -0.335906    2.472058   -0.901514
H       -0.669775    2.278233   -1.932700
H       -1.240294    2.589855   -0.284254
H        0.166429    3.448830   -0.912535
Cl       2.346157   -0.692127    0.550938
Ni       0.177299   -0.498897   -0.231831
C       -2.344948    0.230467    0.910395
C       -1.941240   -0.253815   -0.481854
H       -2.431467   -0.629691    1.589243
H       -1.564241    0.874187    1.329426
H       -1.651395    0.542513   -1.166584
H       -2.792216   -0.738766   -0.961906
C       -3.686862    0.983713    0.895027
H       -3.638689    1.869669    0.251091
H       -4.497050    0.344551    0.522232
H       -3.959641    1.317177    1.903127
C        0.086419   -2.458554   -0.204804
C       -1.250444   -2.181690   -0.584263
H        0.280845   -2.830237    0.800093
H        0.792836   -2.782825   -0.967768
H       -2.039573   -2.452952    0.112060
H       -1.519551   -2.321600   -1.628228

27
Ni-D-c_038, G=-638.081640 a.u., freq(imag)=i378.39
C        2.950855   -0.466811   -0.411594
H        3.933815   -0.382100   -0.840900
C        2.139094   -1.503917   -0.126371
H        2.583530   -2.502799   -0.122142
N        0.821560   -1.353198    0.152579
C        0.135315   -2.512649    0.680856
H        0.088261   -2.529897    1.785227
H       -0.897832   -2.564965    0.313824
H        0.626468   -3.446457    0.368199
F        2.263423    0.795969   -0.403902
Ni       0.347342    0.542614    0.104928
C       -2.278035   -0.334818   -0.757011
C       -1.732472    0.216439    0.560507
H       -2.527761    0.498218   -1.429288
H       -1.506188   -0.920181   -1.267942
H       -1.287735   -0.543861    1.206842
H       -2.546082    0.636840    1.153795
C       -3.535999   -1.195725   -0.551024
H       -3.329063   -2.057151    0.094831
H       -4.341954   -0.616009   -0.083694
H       -3.909702   -1.577957   -1.508120
C        0.102147    2.453237   -0.047494
C       -1.178125    2.143806    0.490606
H        0.181596    2.736442   -1.097295
H        0.859445    2.883039    0.607821
H       -2.050658    2.344516   -0.127155
H       -1.340133    2.360427    1.544227

35
Ni-D-c_039, G=-672.762259 a.u., freq(imag)=i322.23
C       -2.471807    0.690002   -0.639595
H       -3.494926    0.765816   -1.019557
C       -1.837423    1.812316   -0.230211
H       -2.239218    2.818822   -0.305647
N       -1.882076   -0.530033   -0.629408
N       -0.477185    1.656536    0.266955
C       -2.724306   -1.667568   -0.935075
H       -3.117248   -2.180172   -0.038764
H       -3.594134   -1.357398   -1.532855
H       -2.180502   -2.418030   -1.521960
C       -0.414709    2.047821    1.697045
H        0.600540    1.926603    2.091916
H       -0.711891    3.099967    1.825374
H       -1.101438    1.416893    2.264640
C        0.424268    2.520913   -0.526167
H        0.124491    3.576406   -0.438445
H        1.460226    2.433258   -0.181292
H        0.364855    2.225076   -1.575183
Ni      -0.163984   -0.491626    0.186952
C        2.494486   -0.381124   -0.897038
C        1.928314   -0.284485    0.519137
H        2.605733   -1.438140   -1.177509
H        1.790418    0.046681   -1.622079
H        1.723556    0.743627    0.819425
H        2.665154   -0.640738    1.242430
C        3.858565    0.315763   -1.044488
H        3.787150    1.386262   -0.817049
H        4.599014   -0.118544   -0.361411
H        4.244911    0.216551   -2.066072
C       -0.256883   -2.407854    0.581076
C        1.004769   -2.090048    1.129681
H       -0.302429   -2.995207   -0.333078
H       -1.122202   -2.492097    1.234160
H        1.884246   -2.549561    0.688639
H        1.088427   -1.920485    2.200644

31
Ni-D-c_040, G=-653.337835 a.u., freq(imag)=i357.04
C        2.296710    1.323468    0.661820
H        3.195514    1.629091    1.178161
C        1.311090    2.081459    0.136844
H        1.398865    3.168791    0.202528
N        0.230426    1.530645   -0.473962
C       -0.781618    2.443663   -0.957155
H       -1.130379    2.170091   -1.963792
H       -1.676032    2.494203   -0.309425
H       -0.388111    3.467779   -1.030658
O        2.061488   -0.082293    0.607161
C        3.241651   -0.813706    0.249585
H        4.043437   -0.554355    0.950869
H        3.019832   -1.876862    0.336891
H        3.557233   -0.568325   -0.771119
Ni       0.236447   -0.397618   -0.220048
C       -2.393411   -0.087190    0.900399
C       -1.904455   -0.535911   -0.476712
H       -2.327136   -0.926203    1.607921
H       -1.741160    0.699204    1.294687
H       -1.761538    0.281518   -1.183051
H       -2.656042   -1.177845   -0.939001
C       -3.847485    0.415150    0.866525
H       -3.953857    1.275657    0.195673
H       -4.530771   -0.368295    0.514862
H       -4.178727    0.725678    1.864693
C        0.489998   -2.334278   -0.174716
C       -0.885272   -2.314646   -0.517613
H        0.776632   -2.633762    0.832715
H        1.214244   -2.560826   -0.957458
H       -1.598621   -2.693598    0.210117
H       -1.152038   -2.542844   -1.546678

35
Ni-D-c_041, G=-959.405780 a.u., freq(imag)=i294.14
C        0.781976    2.346319   -0.028164
H        0.697759    3.439254   -0.049953
C        2.002470    1.799038    0.318620
H        2.855754    2.414703    0.580941
N       -0.316935    1.648313   -0.347262
C       -1.464788    2.431486   -0.771560
H       -2.356200    2.231766   -0.161283
H       -1.259326    3.507848   -0.691844
H       -1.737786    2.235655   -1.820514
C        2.499557   -0.650083    1.897537
H        2.558644   -1.743543    1.863154
H        3.478526   -0.255191    2.192544
H        1.764056   -0.359435    2.653079
C        3.359115   -0.552848   -0.837082
H        4.321338   -0.153924   -0.496263
H        3.414671   -1.646983   -0.839350
H        3.179250   -0.204947   -1.858342
P        1.987740    0.047045    0.256551
Ni      -0.136953   -0.345331   -0.328611
C       -2.726002   -0.310185    0.918573
C       -2.259270   -0.595782   -0.507841
H       -2.542314   -1.193102    1.548593
H       -2.137198    0.503635    1.356931
H       -2.280709    0.275722   -1.161383
H       -2.929667   -1.321546   -0.970784
C       -4.223722    0.038443    0.992846
H       -4.452462    0.936152    0.406022
H       -4.840151   -0.779867    0.600001
H       -4.535322    0.226596    2.027602
C        0.386340   -2.265712   -0.421395
C       -0.994743   -2.312740   -0.719937
H        0.724438   -2.643220    0.541693
H        1.099246   -2.378140   -1.235631
H       -1.659428   -2.775188    0.003585
H       -1.291604   -2.458453   -1.754708

31
Ni-D-c_042, G=-976.343618 a.u., freq(imag)=i332.12
C       -2.259030    1.520227   -0.698379
H       -3.098265    2.019174   -1.164409
C       -1.157871    2.160693   -0.190707
H       -1.175986    3.256351   -0.177023
N       -0.059470    1.550848    0.280141
C        0.917872    2.411098    0.924322
H        1.022803    2.191724    1.998905
H        1.916552    2.319760    0.475746
H        0.629009    3.467998    0.844011
S       -2.197104   -0.228433   -0.682378
C       -3.207115   -0.682511    0.803506
H       -4.241279   -0.384214    0.615136
H       -3.163297   -1.766725    0.942766
H       -2.823313   -0.166794    1.685600
Ni      -0.049184   -0.428815    0.089596
C        2.696805   -0.030174   -0.727290
C        2.044256   -0.517986    0.564863
H        2.725475   -0.851515   -1.457894
H        2.091609    0.760732   -1.183416
H        1.830984    0.273754    1.282844
H        2.722175   -1.196229    1.084999
C        4.133781    0.475065   -0.505806
H        4.157174    1.317291    0.195908
H        4.773051   -0.316508   -0.095039
H        4.581428    0.812472   -1.448301
C       -0.281361   -2.382608   -0.146795
C        1.029422   -2.349686    0.376179
H       -0.426959   -2.599995   -1.202905
H       -1.094661   -2.692546    0.506632
H        1.849645   -2.641577   -0.273225
H        1.170391   -2.622043    1.418693

31
Ni-D-c_043, G=-1038.123213 a.u., freq(imag)=i322.58
C       -2.855945    0.288942   -0.660080
H       -3.871887    0.252851   -1.031536
C       -2.251683    1.354110   -0.155589
H       -2.804754    2.292396   -0.098489
N       -0.891207    1.373475    0.339454
C       -0.950051    1.693741    1.801982
H        0.064415    1.769109    2.200152
H       -1.461987    2.649764    1.972950
H       -1.486177    0.899859    2.325923
C       -0.179780    2.471342   -0.381906
H        0.846107    2.546200   -0.018084
H       -0.170532    2.255188   -1.451744
H       -0.677444    3.434975   -0.212276
Cl      -2.008272   -1.244920   -0.768454
Ni       0.037488   -0.618139    0.170617
C        2.522252    0.260123   -0.892835
C        2.003423    0.012489    0.521331
H        2.945809   -0.668162   -1.295618
H        1.707913    0.540633   -1.573427
H        1.501513    0.868927    0.979910
H        2.822021   -0.219174    1.201862
C        3.606861    1.353820   -0.915473
H        3.225665    2.315386   -0.552884
H        4.459932    1.074579   -0.287513
H        3.974327    1.503230   -1.935744
C        0.448268   -2.524864    0.303918
C        1.626682   -2.011582    0.889777
H        0.504894   -2.974120   -0.687061
H       -0.336965   -2.910044    0.953984
H        2.568029   -2.187148    0.379621
H        1.698390   -1.975964    1.973486

31
Ni-D-c_044, G=-677.758985 a.u., freq(imag)=i347.30
C        2.790275    0.397598   -0.800061
H        3.698547    0.777495   -1.246366
C        2.524477   -0.799034   -0.306878
H        3.289790   -1.573790   -0.315720
N        1.230327   -1.116401    0.259209
C        1.415026   -1.437854    1.707832
H        0.449143   -1.701965    2.145928
H        2.098941   -2.286997    1.836889
H        1.820629   -0.566852    2.226367
C        0.687434   -2.310292   -0.450815
H       -0.292491   -2.560689   -0.039022
H        0.587486   -2.087724   -1.514731
H        1.350615   -3.176115   -0.324020
F        1.792686    1.355413   -0.767239
Ni       0.037807    0.690605    0.074376
C       -2.413673   -0.544711   -0.760058
C       -1.847114   -0.088189    0.583345
H       -3.008407    0.265196   -1.199890
H       -1.611655   -0.754151   -1.479494
H       -1.195250   -0.822110    1.072066
H       -2.644902    0.077980    1.307456
C       -3.302888   -1.791645   -0.605908
H       -2.745788   -2.643423   -0.198627
H       -4.145995   -1.593373    0.064949
H       -3.709257   -2.091723   -1.576984
C       -0.603522    2.495911    0.022298
C       -1.708359    1.937063    0.716674
H       -0.730069    2.806052   -1.015283
H        0.155164    3.041031    0.585876
H       -2.683741    1.980629    0.241331
H       -1.737742    2.036588    1.798859

31
Ni-D-c_045, G=-653.375645 a.u., freq(imag)=i369.86
C        2.652327    0.382642   -0.812431
H        3.607353    0.673277   -1.264298
C        2.469016   -0.875057   -0.363013
H        3.211786   -1.668090   -0.398893
O        1.740158    1.324435   -0.749009
N        1.172755   -1.177131    0.235203
C        1.345151   -1.494090    1.674131
H        1.798815   -0.636022    2.173722
H        0.378515   -1.716717    2.140780
H        2.000017   -2.368980    1.804660
C        0.564063   -2.333496   -0.456820
H        0.459884   -2.098365   -1.517629
H        1.198309   -3.227233   -0.354205
H       -0.420042   -2.563482   -0.034918
Ni       0.154963    0.704372    0.041800
C       -2.422917   -0.458351   -0.718036
C       -1.758392   -0.070222    0.602877
H       -2.961192    0.408248   -1.126518
H       -1.665786   -0.717385   -1.468501
H       -1.156391   -0.879787    1.023914
H       -2.517047    0.123757    1.364361
C       -3.411970   -1.626824   -0.569374
H       -2.912462   -2.532563   -0.204620
H       -4.208608   -1.380079    0.143196
H       -3.883257   -1.869487   -1.529226
C       -0.440353    2.554891    0.028264
C       -1.521696    1.981421    0.737682
H       -0.575818    2.867519   -1.004928
H        0.361053    3.054366    0.565954
H       -2.514754    2.034227    0.299613
H       -1.521272    2.053329    1.823095

35
Ni-D-c_046, G=-693.027831 a.u., freq(imag)=i333.94
C       -2.644539    0.518054   -0.441265
H       -3.689490    0.476480   -0.729914
C       -1.997270    1.630150   -0.118941
H       -2.501695    2.594066   -0.116620
O       -1.989429   -0.695762   -0.377156
N       -0.598115    1.593200    0.256748
C       -0.471300    2.132142    1.644365
H       -1.041167    1.503095    2.331171
H        0.579196    2.137541    1.945863
H       -0.851966    3.160689    1.698057
C       -2.566118   -1.742415   -1.202210
H       -3.640480   -1.794146   -1.007761
H       -2.375013   -1.529626   -2.257431
H       -2.094746   -2.675828   -0.907646
C        0.160392    2.462801   -0.687061
H        1.220411    2.459574   -0.423753
H        0.038320    2.086256   -1.704229
H       -0.204753    3.497228   -0.640630
Ni      -0.072622   -0.501996    0.258199
C        2.514140   -0.246704   -0.935033
C        1.994292   -0.169016    0.498387
H        2.758376   -1.287209   -1.183813
H        1.742155    0.062984   -1.651988
H        1.671218    0.828728    0.800189
H        2.775172   -0.428226    1.213173
C        3.769282    0.623111   -1.133478
H        3.566478    1.681277   -0.932014
H        4.578018    0.305046   -0.466332
H        4.131107    0.542416   -2.163587
C        0.060837   -2.410573    0.589134
C        1.287623   -2.017963    1.170121
H        0.090977   -2.983797   -0.336853
H       -0.797619   -2.592702    1.235840
H        2.203687   -2.412031    0.743176
H        1.333419   -1.839764    2.241432

39
Ni-D-c_047, G=-999.074573 a.u., freq(imag)=i353.14
C        2.453230    0.858725    0.653407
H        3.467069    0.922304    1.052105
C        1.743290    1.942856    0.347785
H        2.174281    2.931208    0.494478
N        1.958460   -0.510844    0.508237
P        0.065098    1.684081   -0.279662
C        3.011548   -1.266424   -0.239130
H        3.988384   -1.136963    0.244335
H        2.767628   -2.327600   -0.247206
H        3.066697   -0.893648   -1.263621
C        1.841180   -1.083643    1.889454
H        1.559909   -2.135251    1.819819
H        2.797504   -1.004637    2.423338
H        1.076439   -0.536759    2.444047
C        0.027642    2.515293   -1.929454
H       -0.980314    2.443956   -2.351804
H        0.298347    3.573201   -1.849243
H        0.722418    2.017640   -2.611744
C       -1.004628    2.773434    0.759443
H       -0.699014    3.821443    0.675131
H       -2.045539    2.688263    0.430973
H       -0.947289    2.467802    1.807796
Ni       0.024127   -0.629125   -0.305448
C       -2.537180   -0.673518    0.935728
C       -2.153829   -0.664964   -0.541022
H       -2.500125   -1.700963    1.320348
H       -1.819943   -0.098016    1.535884
H       -2.112717    0.328216   -0.989673
H       -2.905179   -1.194800   -1.124246
C       -3.952483   -0.107154    1.157460
H       -4.028756    0.931804    0.816561
H       -4.701088   -0.693096    0.612980
H       -4.214177   -0.131786    2.220527
C        0.243877   -2.512549   -0.811564
C       -1.108262   -2.375010   -1.194315
H        0.479161   -3.144434    0.043428
H        1.001315   -2.472209   -1.592310
H       -1.850885   -2.943763   -0.644354
H       -1.341679   -2.224007   -2.244480

31
Ni-D-c_048, G=-976.357207 a.u., freq(imag)=i331.71
C       -2.784122    0.361046   -0.693006
H       -3.803985    0.433045   -1.067418
C       -2.185383    1.456344   -0.216632
H       -2.666001    2.434226   -0.180682
N       -0.823935    1.408006    0.309865
C       -0.882762    1.707045    1.766255
H        0.123280    1.715056    2.196825
H       -1.344358    2.689981    1.944362
H       -1.480743    0.937874    2.258756
C       -0.045613    2.461689   -0.385327
H        0.979323    2.500551   -0.008715
H       -0.032016    2.243348   -1.454805
H       -0.505062    3.449198   -0.229925
S       -2.026139   -1.210906   -0.746886
Ni      -0.063303   -0.617294    0.150276
C        2.549164    0.178314   -0.845097
C        1.950303   -0.032978    0.544681
H        2.902420   -0.783839   -1.241207
H        1.781692    0.522940   -1.549128
H        1.525049    0.879964    0.966349
H        2.732360   -0.319792    1.250868
C        3.724308    1.171819   -0.846545
H        3.412537    2.164925   -0.500390
H        4.529425    0.830152   -0.184584
H        4.143022    1.286266   -1.853513
C        0.248352   -2.566862    0.274128
C        1.431748   -2.061109    0.857177
H        0.291755   -3.008391   -0.718788
H       -0.546733   -2.936106    0.915434
H        2.374499   -2.254388    0.354600
H        1.505824   -2.034170    1.941534

35
Ni-D-c_049, G=-1016.016511 a.u., freq(imag)=i282.00
C        2.586514    0.951723    0.396092
H        3.605334    1.167129    0.704537
C        1.707144    1.916418    0.144446
H        1.990116    2.964899    0.249023
N        0.344071    1.676051   -0.291606
C        0.226831    2.156221   -1.706200
H       -0.805901    2.044140   -2.044273
H        0.507082    3.214974   -1.784985
H        0.883034    1.563079   -2.346162
C       -0.534706    2.506524    0.583386
H       -1.576827    2.393485    0.283619
H       -0.419977    2.186514    1.620520
H       -0.267515    3.568381    0.503110
S        2.160344   -0.742448    0.091310
C        2.306317   -1.467690    1.776559
H        1.617646   -0.985412    2.471348
H        2.075089   -2.531015    1.686369
H        3.338724   -1.354426    2.114832
Ni      -0.064448   -0.490528   -0.379777
C       -2.514253   -0.302891    1.036955
C       -2.136247   -0.225600   -0.439741
H       -2.642692   -1.353444    1.327579
H       -1.711823    0.090677    1.675189
H       -1.936083    0.783800   -0.804500
H       -2.950022   -0.590834   -1.064598
C       -3.820308    0.457390    1.337696
H       -3.734926    1.523764    1.099286
H       -4.653431    0.051080    0.753860
H       -4.078338    0.371116    2.398308
C       -0.041002   -2.428192   -0.823716
C       -1.360378   -2.103861   -1.183424
H        0.125711   -3.026795    0.070508
H        0.711726   -2.524930   -1.603435
H       -2.172995   -2.524585   -0.601877
H       -1.592853   -1.910246   -2.226553

27
Ni-D-c_050, G=-899.894751 a.u., freq(imag)=i290.29
C        2.320207   -1.373260    0.838904
H        3.011923   -2.054549    1.349559
C        2.803862   -0.113257    0.318873
H        3.868369    0.102976    0.331868
O        1.126824   -1.730381    0.744194
P        1.577053    0.918467   -0.199423
C        2.337144    2.433387   -0.914786
H        3.418549    2.458080   -0.759756
H        2.125476    2.461887   -1.990894
H        1.878943    3.320568   -0.464657
Ni      -0.304281   -0.661176   -0.071749
C       -2.113174    1.101941    0.860009
C       -1.888308    0.589970   -0.560526
H       -2.895421    0.504157    1.342412
H       -1.214150    0.992487    1.486238
H       -1.167925    1.161163   -1.155830
H       -2.815967    0.612722   -1.128124
C       -2.526277    2.586994    0.851264
H       -1.745968    3.218181    0.410779
H       -3.445640    2.735825    0.275281
H       -2.705917    2.936166    1.872984
C       -1.227230   -2.335708   -0.412423
C       -2.220747   -1.471743   -0.919513
H       -1.361057   -2.803699    0.561461
H       -0.553296   -2.849498   -1.096587
H       -3.148203   -1.375016   -0.363419
H       -2.313093   -1.352406   -1.995357

23
Ni-D-c_051, G=-916.838536 a.u., freq(imag)=i287.10
C       -2.851483    0.019618    0.426799
H       -3.868709    0.280485    0.739993
C       -2.541545   -1.352877   -0.007837
H       -3.336326   -2.096775   -0.032736
O       -1.972247    0.890817    0.439836
S       -1.006569   -1.711016   -0.442224
Ni      -0.122398    0.571764   -0.071554
C        2.195674   -0.730176    0.701680
C        1.828115    0.042393   -0.562495
H        2.705460   -0.056553    1.400814
H        1.309672   -1.104637    1.235285
H        1.346185   -0.543223   -1.357468
H        2.720740    0.458067   -1.025108
C        3.115350   -1.921597    0.367296
H        2.621354   -2.637525   -0.298787
H        4.035107   -1.582935   -0.121227
H        3.393601   -2.450041    1.284526
C        0.215217    2.468669    0.122926
C        1.496418    2.121004   -0.355121
H        0.068303    2.669878    1.184115
H       -0.505930    2.928854   -0.551396
H        2.335370    2.151215    0.333569
H        1.738900    2.341307   -1.390655

23
Ni-D-c_052, G=-979.076486 a.u., freq(imag)=i294.44
C       -2.618780   -1.292690    0.089392
H       -3.336637   -2.096871    0.071193
C       -2.783670   -0.012086    0.475312
H       -3.783099    0.274184    0.824632
O       -1.887883    0.939516    0.489277
Cl      -0.988250   -1.736087   -0.473416
Ni      -0.134867    0.609916   -0.099580
C        2.245583   -0.688628    0.714272
C        1.792726    0.006263   -0.568750
H        2.758320    0.038629    1.358634
H        1.386420   -1.055348    1.288743
H        1.291999   -0.659583   -1.284806
H        2.656497    0.395059   -1.108917
C        3.192090   -1.867309    0.426108
H        2.693506   -2.636104   -0.175471
H        4.081986   -1.536498   -0.122899
H        3.525692   -2.336054    1.359048
C        0.199807    2.501287    0.124862
C        1.449687    2.094416   -0.390705
H        0.086186    2.705556    1.187027
H       -0.533465    2.969811   -0.526429
H        2.317040    2.111075    0.263383
H        1.670471    2.298326   -1.434979

23
Ni-D-c_053, G=-618.708374 a.u., freq(imag)=i276.42
C       -1.935326   -1.921615   -0.128193
H       -2.186695   -2.960240   -0.264678
C       -2.634380   -0.855037    0.284932
H       -3.683951   -0.990735    0.563058
O       -2.148246    0.366241    0.386631
F       -0.584576   -1.640044   -0.466357
Ni      -0.351272    0.470515   -0.104421
C        2.150664   -0.562783    0.640136
C        1.622285    0.187992   -0.581221
H        2.554602    0.156865    1.365191
H        1.341010   -1.098231    1.149805
H        1.190344   -0.475483   -1.346799
H        2.433901    0.717496   -1.081073
C        3.248382   -1.571974    0.260248
H        2.861665   -2.331593   -0.428734
H        4.094123   -1.073708   -0.228933
H        3.629094   -2.087360    1.149599
C       -0.332412    2.354754    0.257598
C        0.985122    2.167734   -0.233100
H       -0.505141    2.470578    1.325584
H       -1.098137    2.775830   -0.389700
H        1.819391    2.261889    0.457368
H        1.206558    2.496308   -1.245133

27
Ni-D-c_054, G=-633.960980 a.u., freq(imag)=i308.85
C        2.554677   -0.123504   -0.863210
H        3.473424   -0.012208   -1.447867
C        2.105807   -1.353313   -0.554042
H        2.534267   -2.312949   -0.815072
O        1.940211    0.991527   -0.519648
O        0.881063   -1.393241    0.169689
C        1.027555   -2.098121    1.410193
H        1.330112   -3.132607    1.207995
H        1.779568   -1.614520    2.043979
H        0.056748   -2.107179    1.912312
Ni       0.217150    0.635143    0.120086
C       -2.130354   -0.589326   -0.832031
C       -1.723729   -0.009027    0.521901
H       -2.604787    0.195792   -1.437027
H       -1.248364   -0.922882   -1.390953
H       -1.229209   -0.740430    1.172170
H       -2.608845    0.306417    1.076459
C       -3.103729   -1.771929   -0.687561
H       -2.642375   -2.595578   -0.130090
H       -4.014664   -1.474809   -0.153487
H       -3.400200   -2.157920   -1.669927
C       -0.135899    2.530762    0.082197
C       -1.388062    2.060945    0.546268
H       -0.023454    2.852155   -0.950574
H        0.582704    2.948147    0.783803
H       -2.250906    2.148221   -0.108967
H       -1.622000    2.171153    1.602212

31
Ni-D-c_055, G=-940.012468 a.u., freq(imag)=i397.57
C       -2.446747   -1.304388   -0.710047
H       -3.236739   -1.969147   -1.085309
C       -2.742480    0.000212   -0.418137
H       -3.742407    0.402996   -0.546640
O       -1.284955   -1.880750   -0.592463
C       -1.714591    1.617411    1.827729
H       -1.906158    0.797362    2.525863
H       -0.866681    2.203360    2.202247
H       -2.597656    2.265727    1.795096
C       -1.193039    2.459404   -0.858299
H       -1.028940    2.192349   -1.906268
H       -2.108797    3.057719   -0.788646
H       -0.350591    3.071420   -0.516520
P       -1.333237    0.909152    0.153660
Ni       0.190515   -0.869571    0.060601
C        2.325136    0.967788   -0.722277
C        1.960665    0.300346    0.602660
H        3.005137    0.313374   -1.285342
H        1.437062    1.089367   -1.353534
H        1.248530    0.880046    1.196273
H        2.847973    0.235612    1.234334
C        2.999858    2.335689   -0.524434
H        2.336562    3.035263   -0.000977
H        3.916801    2.242503    0.070396
H        3.268337    2.786735   -1.487140
C        1.180921   -2.546683    0.059653
C        2.199236   -1.732306    0.615282
H        1.246302   -2.865619   -0.978552
H        0.579922   -3.179886    0.707537
H        3.107152   -1.581114    0.036188
H        2.374226   -1.806189    1.686185

27
Ni-D-c_056, G=-956.958985 a.u., freq(imag)=i354.77
C        2.566418   -0.776677   -0.732368
H        3.362923   -1.437635   -1.050490
C        2.578184    0.574028   -0.909937
H        3.460098    1.036873   -1.371809
O        1.629472    1.405248   -0.589773
S        1.094942   -1.455155   -0.043684
C        1.526219   -1.727676    1.731851
H        1.929637   -0.810226    2.164851
H        0.617568   -2.028698    2.263229
H        2.262960   -2.531695    1.802001
Ni       0.007914    0.689684    0.068221
C       -2.348612   -0.685218   -0.832468
C       -1.876137   -0.205314    0.538970
H       -2.951014    0.103110   -1.304881
H       -1.497611   -0.859814   -1.501337
H       -1.276415   -0.949398    1.074280
H       -2.737398   -0.035144    1.186497
C       -3.184166   -1.973206   -0.739814
H       -2.593378   -2.796782   -0.322116
H       -4.062964   -1.831491   -0.098698
H       -3.536580   -2.283487   -1.730454
C       -0.610367    2.517251    0.242652
C       -1.759326    1.858816    0.742006
H       -0.616331    2.936592   -0.761016
H        0.103885    2.961230    0.931908
H       -2.677062    1.910330    0.162025
H       -1.918032    1.853565    1.817581

27
Ni-D-c_057, G=-1018.712767 a.u., freq(imag)=i254.86
C        2.774586    0.836916    0.491214
H        3.777384    0.979799    0.867001
C        1.937799    1.803154    0.131312
H        2.231725    2.847280    0.184587
O        0.663903    1.546674   -0.301076
C        0.035687    2.679886   -0.958522
H        0.551333    2.893354   -1.898187
H       -0.998164    2.403019   -1.151896
H        0.061766    3.547517   -0.294019
Cl       2.267000   -0.842768    0.389255
Ni       0.015096   -0.639557   -0.183917
C       -2.291113    0.403771    0.894038
C       -1.947835   -0.213776   -0.459856
H       -2.599768   -0.390134    1.584868
H       -1.420550    0.891749    1.350437
H       -1.535311    0.471071   -1.217073
H       -2.836021   -0.639680   -0.922936
C       -3.437579    1.427512    0.765263
H       -3.170911    2.258493    0.102544
H       -4.342630    0.957167    0.366429
H       -3.679330    1.846719    1.747018
C       -0.119407   -2.581858   -0.128701
C       -1.449948   -2.276726   -0.485261
H        0.099075   -2.895759    0.891580
H        0.562635   -2.944415   -0.897448
H       -2.234413   -2.426288    0.250560
H       -1.752901   -2.411925   -1.519438

27
Ni-D-c_058, G=-658.343913 a.u., freq(imag)=i289.58
C       -2.882961    0.035231   -0.554067
H       -3.858570   -0.230548   -0.930062
C       -2.386318    1.219817   -0.230059
H       -2.963869    2.134748   -0.303522
O       -1.080188    1.314643    0.184802
C       -0.749895    2.548292    0.872452
H       -1.282729    2.598089    1.825700
H        0.325631    2.533241    1.039839
H       -1.009169    3.398887    0.236466
F       -2.037147   -1.061391   -0.418869
Ni      -0.115800   -0.669726    0.132827
C        2.125646    0.652731   -0.817173
C        1.791179   -0.034965    0.506952
H        2.597788   -0.072370   -1.490905
H        1.221407    1.006691   -1.328570
H        1.237126    0.578063    1.237773
H        2.703244   -0.315560    1.031940
C        3.085687    1.838666   -0.602546
H        2.648574    2.605491    0.047368
H        4.024953    1.508424   -0.146031
H        3.324007    2.309711   -1.561297
C        0.303165   -2.528475    0.024207
C        1.577612   -2.075087    0.455907
H        0.166034   -2.823143   -1.016962
H       -0.358263   -3.013003    0.743519
H        2.408359   -2.129846   -0.242395
H        1.849002   -2.238436    1.495352

35
Ni-D-c_059, G=-979.660251 a.u., freq(imag)=i360.39
C       -2.791728    0.163399   -0.376482
H       -3.831423   -0.065430   -0.595548
C       -2.326363    1.388155   -0.127746
H       -3.019696    2.224928   -0.125630
O       -1.971300   -0.952292   -0.350665
C       -0.450970    2.478256    1.802680
H       -0.897402    1.878139    2.600542
H        0.599047    2.662773    2.054165
H       -0.968178    3.441580    1.746312
C       -2.521504   -2.094711   -1.063735
H       -3.556879   -2.248435   -0.749139
H       -2.469444   -1.914331   -2.140669
H       -1.926245   -2.960586   -0.792413
C        0.045844    2.802228   -1.032355
H        1.110178    2.998235   -0.865937
H       -0.080825    2.410363   -2.045356
H       -0.501298    3.746363   -0.942678
P       -0.558038    1.566356    0.200232
Ni       0.034391   -0.712491    0.222528
C        2.585005   -0.178382   -0.928597
C        2.153981   -0.344579    0.525326
H        2.847634   -1.157803   -1.348020
H        1.763765    0.207207   -1.546489
H        1.836016    0.575444    1.017307
H        2.987212   -0.702205    1.128597
C        3.797243    0.763841   -1.048258
H        3.567402    1.766516   -0.669193
H        4.653315    0.380802   -0.481967
H        4.103194    0.862560   -2.094867
C        0.231025   -2.619997    0.538143
C        1.499925   -2.239886    1.036313
H        0.198283   -3.172176   -0.400618
H       -0.574333   -2.823672    1.244610
H        2.375184   -2.615979    0.516179
H        1.627764   -2.131487    2.110127

27
Ni-D-c_060, G=-956.947132 a.u., freq(imag)=i299.19
C        2.472689   -0.774341   -0.920197
H        3.324368   -1.011652   -1.553982
C        1.768073   -1.772241   -0.382710
H        1.957359   -2.836168   -0.488562
O        0.643320   -1.461042    0.412282
C        0.811417   -1.944115    1.759590
H        1.672131   -1.459122    2.230840
H       -0.101533   -1.714820    2.312160
H        0.958710   -3.030250    1.740927
S        2.082392    0.922971   -0.687104
Ni       0.058048    0.560913    0.196735
C       -2.299596   -0.436136   -0.947220
C       -1.921038   -0.048139    0.480049
H       -2.700053    0.440823   -1.474212
H       -1.411345   -0.751950   -1.509104
H       -1.503847   -0.891496    1.039549
H       -2.801321    0.271313    1.040158
C       -3.341315   -1.568158   -0.985200
H       -2.953915   -2.476597   -0.508952
H       -4.259856   -1.280103   -0.459458
H       -3.609369   -1.819548   -2.018113
C       -0.208256    2.492430    0.242885
C       -1.457497    2.014295    0.713625
H       -0.140807    2.907300   -0.759624
H        0.524174    2.867176    0.954261
H       -2.334090    2.179694    0.094153
H       -1.657630    2.039072    1.781874

31
Ni-D-c_061, G=-996.607234 a.u., freq(imag)=i178.85
C       -2.178591    1.544789   -0.697487
H       -3.046348    2.012746   -1.148528
C       -1.136657    2.270284   -0.291039
H       -1.117006    3.354370   -0.367832
O       -0.007792    1.698081    0.232427
C        0.866376    2.647143    0.897748
H        0.368656    3.048920    1.784220
H        1.765246    2.108255    1.186704
H        1.130107    3.449833    0.203982
S       -2.139279   -0.226507   -0.619407
C       -3.258389   -0.556799    0.807526
H       -4.251445   -0.175477    0.561007
H       -3.313420   -1.640676    0.931507
H       -2.879675   -0.085904    1.715463
Ni       0.028316   -0.592242    0.088126
C        2.635549   -0.032020   -0.713105
C        1.990959   -0.595473    0.549517
H        2.768548   -0.840357   -1.443108
H        1.993116    0.715493   -1.194821
H        1.713934    0.138875    1.320641
H        2.659469   -1.297776    1.043807
C        4.014450    0.593889   -0.416474
H        3.941593    1.427558    0.291200
H        4.698539   -0.147311    0.010296
H        4.462782    0.975940   -1.339317
C       -0.343374   -2.529313   -0.161791
C        0.971021   -2.568181    0.316690
H       -0.538052   -2.677106   -1.222175
H       -1.158828   -2.780455    0.513784
H        1.782616   -2.787230   -0.369187
H        1.150054   -2.823366    1.356400

27
Ni-D-c_062, G=-1222.865588 a.u., freq(imag)=i276.18
C        2.553010   -1.108231    0.701598
H        3.409298   -1.716368    0.991836
C        2.712851    0.262103    0.454520
H        3.712634    0.687093    0.389608
S        1.077054   -1.920621    0.577383
P        1.283181    1.225544    0.444787
C        1.770157    2.838867   -0.312762
H        2.741380    3.160686    0.079096
H        1.855663    2.745971   -1.401988
H        1.024904    3.604097   -0.080896
Ni      -0.326519   -0.340187   -0.178016
C       -2.665059   -0.191783    0.655446
C       -2.077065    0.781736   -0.354818
H       -3.264711   -0.948220    0.137917
H       -1.882367   -0.748304    1.218408
H       -1.574610    1.647178    0.081848
H       -2.817927    1.143586   -1.062065
C       -3.518738    0.549060    1.708418
H       -2.917088    1.270335    2.270716
H       -4.344142    1.084848    1.229711
H       -3.942010   -0.169226    2.416784
C       -0.225186   -1.009565   -2.026852
C       -1.270959   -0.046768   -2.133587
H       -0.478675   -2.065817   -2.064331
H        0.780563   -0.759544   -2.356780
H       -2.263097   -0.434332   -2.343035
H       -1.051937    0.917528   -2.584087

31
Ni-D-c_063, G=-1324.759478 a.u., freq(imag)=i356.59
C       -2.966501   -0.349837   -0.663593
H       -3.937052   -0.687888   -1.008215
C       -2.623581    0.882246   -0.306237
H       -3.389686    1.654973   -0.360393
P       -0.933540    1.287336    0.251256
C       -1.191605    2.010837    1.931686
H       -0.231306    2.358421    2.327490
H       -1.882639    2.859203    1.900638
H       -1.587262    1.248196    2.608320
C       -0.485991    2.752931   -0.779188
H        0.499301    3.122313   -0.477468
H       -0.441351    2.469844   -1.834536
H       -1.214199    3.560628   -0.653812
Cl      -1.806784   -1.693850   -0.616252
Ni       0.235453   -0.775729    0.164071
C        2.564479    0.498024   -0.876045
C        2.192834    0.051352    0.534434
H        3.062611   -0.325930   -1.401780
H        1.672807    0.739543   -1.468312
H        1.645752    0.790479    1.124940
H        3.090453   -0.152237    1.116305
C        3.505262    1.717070   -0.845571
H        3.038432    2.577171   -0.351279
H        4.432302    1.487354   -0.309042
H        3.771965    2.018583   -1.863662
C        0.865606   -2.621485    0.292954
C        2.036585   -1.990842    0.781222
H        0.885209   -3.068557   -0.700743
H        0.185415   -3.083970    1.008047
H        2.939150   -2.077154    0.184073
H        2.203316   -1.986939    1.854920

31
Ni-D-c_064, G=-1262.995760 a.u., freq(imag)=i393.35
C       -2.878204   -0.219058   -0.772243
H       -3.870209   -0.441307   -1.168152
C       -2.556638    1.048041   -0.426672
H       -3.262543    1.869490   -0.532117
P       -0.903883    1.280083    0.227918
C       -1.118882    1.928504    1.953527
H       -0.143779    2.149353    2.402505
H       -1.725345    2.840978    1.965661
H       -1.614332    1.164656    2.559594
C       -0.223404    2.770790   -0.639601
H        0.775365    3.012660   -0.260622
H       -0.148657    2.564873   -1.711198
H       -0.872177    3.641455   -0.492295
S       -1.834205   -1.618281   -0.641105
Ni       0.102628   -0.782083    0.151023
C        2.586018    0.365655   -0.858485
C        2.119316    0.007191    0.550765
H        2.999798   -0.528391   -1.345143
H        1.737118    0.674938   -1.480081
H        1.622202    0.837111    1.059895
H        2.981617   -0.216507    1.180968
C        3.654890    1.472139   -0.864757
H        3.273914    2.400182   -0.420984
H        4.539006    1.170393   -0.289893
H        3.980637    1.700161   -1.886615
C        0.658893   -2.663469    0.320295
C        1.823436   -2.019965    0.820956
H        0.696962   -3.135059   -0.659321
H       -0.042065   -3.105172    1.024010
H        2.746604   -2.148926    0.262314
H        1.965270   -2.000288    1.899012

35
Ni-D-c_065, G=-1302.652810 a.u., freq(imag)=i356.84
C       -2.729886    0.732391   -0.526073
H       -3.759795    0.760382   -0.876272
C       -1.978052    1.824984   -0.364614
H       -2.394940    2.806140   -0.589380
P       -0.261559    1.654595    0.223799
C       -0.234652    2.535059    1.848618
H        0.787526    2.539302    2.241933
H       -0.574764    3.570770    1.748289
H       -0.876757    2.013436    2.563790
C        0.700546    2.779926   -0.879083
H        1.753142    2.779748   -0.579014
H        0.636168    2.437645   -1.915626
H        0.322300    3.805461   -0.816027
S       -2.151322   -0.888407   -0.032172
C       -2.395758   -1.828070   -1.593227
H       -2.156288   -2.871104   -1.379114
H       -3.447516   -1.755171   -1.879929
H       -1.752760   -1.443463   -2.386019
Ni       0.090579   -0.648746    0.373152
C        2.572684   -0.433423   -1.028638
C        2.252371   -0.440706    0.462935
H        2.648230   -1.465784   -1.393582
H        1.763486    0.032851   -1.606066
H        2.096431    0.549496    0.895554
H        3.085248   -0.855626    1.028108
C        3.896132    0.297656   -1.322072
H        3.859994    1.344846   -1.000161
H        4.733798   -0.181672   -0.803682
H        4.112736    0.283960   -2.395358
C        0.099726   -2.568805    0.832843
C        1.442985   -2.251669    1.151622
H       -0.087875   -3.190026   -0.041691
H       -0.619020   -2.670205    1.644346
H        2.221105   -2.723713    0.561011
H        1.701313   -2.090845    2.194533

23
Ni-D-c_066, G=-1302.048951 a.u., freq(imag)=i368.68
C       -2.203045   -1.809109   -0.092197
H       -2.683809   -2.783903   -0.167510
C       -2.978253   -0.792362    0.298012
H       -4.027219   -0.792125    0.557594
S       -0.510563   -1.741912   -0.490532
Cl      -2.244701    0.829432    0.439006
Ni      -0.042829    0.500170   -0.164298
C        2.542836   -0.518830    0.766926
C        2.055779    0.079982   -0.549958
H        2.896176    0.283639    1.429955
H        1.721601   -1.020416    1.287618
H        1.631935   -0.652376   -1.241033
H        2.891901    0.523100   -1.092167
C        3.685399   -1.523403    0.538384
H        3.350660   -2.364395   -0.079016
H        4.538174   -1.051909    0.034056
H        4.041249   -1.928821    1.492588
C        0.250499    2.422094    0.055426
C        1.535231    2.055913   -0.430740
H        0.140758    2.685695    1.106907
H       -0.443108    2.913143   -0.625820
H        2.382597    2.183070    0.237339
H        1.756528    2.285074   -1.469882

27
Ni-D-c_067, G=-1279.937152 a.u., freq(imag)=i353.91
C       -2.519019   -1.378245    0.514018
C       -1.608928   -2.245592    0.029217
S       -2.082738    0.339466    0.656138
S       -0.012665   -1.832353   -0.521501
C       -3.061200    1.057714   -0.729846
H       -4.121436    0.880982   -0.533735
H       -2.874662    2.133788   -0.759106
H       -2.767737    0.593306   -1.672618
H       -3.497802   -1.663007    0.887383
H       -1.875408   -3.301316   -0.024675
Ni       0.066588    0.425610   -0.067543
C        2.856388   -0.262111    0.634877
C        2.186979    0.340201   -0.597141
H        3.099244    0.535471    1.351943
H        2.172776   -0.947310    1.145291
H        1.867501   -0.404048   -1.330359
H        2.891592    0.979180   -1.130858
C        4.147158   -1.015555    0.269269
H        3.934240   -1.853319   -0.404222
H        4.867780   -0.355791   -0.230315
H        4.628818   -1.420973    1.166974
C        0.051053    2.361187    0.305545
C        1.349934    2.224820   -0.248230
H       -0.053645    2.514787    1.378313
H       -0.723141    2.821110   -0.306454
H        2.203273    2.393743    0.401904
H        1.496396    2.567995   -1.268707

27
Ni-D-c_068, G=-1341.697247 a.u., freq(imag)=i315.46
C        2.475319   -1.226226   -0.478288
H        3.145922   -2.071520   -0.611315
C        2.909413   -0.002331   -0.760502
H        3.898476    0.245586   -1.127523
S        0.809470   -1.592205    0.016338
C        1.082629   -2.243251    1.717531
H        0.098002   -2.498764    2.116521
H        1.686978   -3.150734    1.658218
H        1.564297   -1.494414    2.347403
Cl       1.894353    1.424911   -0.569104
Ni      -0.194862    0.624017    0.186654
C       -2.467943   -0.500684   -1.000833
C       -2.128836   -0.166865    0.448539
H       -3.009170    0.341208   -1.449412
H       -1.566034   -0.646219   -1.609229
H       -1.609897   -0.957903    1.001503
H       -3.035333    0.019059    1.021851
C       -3.336119   -1.771083   -1.082753
H       -2.806448   -2.645015   -0.687559
H       -4.266662   -1.652332   -0.517170
H       -3.598585   -1.980804   -2.124513
C       -0.709938    2.479134    0.476933
C       -1.921471    1.869487    0.878473
H       -0.678125    3.011336   -0.473575
H       -0.020085    2.832213    1.243558
H       -2.800486    2.030077    0.262018
H       -2.120583    1.768471    1.941672

29
Ni-D-c_069, G=-1157.063484 a.u., freq(imag)=i277.49
C       -2.030214    0.585456    0.197359
C       -1.982760   -0.755048   -0.154485
C       -3.167839   -1.477662   -0.263421
C       -4.377740   -0.825489   -0.013413
C       -4.402430    0.526226    0.339479
C       -3.213530    1.252954    0.449134
H       -3.140503   -2.526601   -0.538112
H       -5.305158   -1.382324   -0.096677
H       -5.347608    1.022942    0.531364
H       -3.199129    2.302731    0.721863
F       -0.834328    1.287923    0.303080
Cl      -0.419820   -1.508674   -0.451723
Ni       1.054917    0.636362   -0.157047
C        2.990157   -1.037875    0.844805
C        2.840603   -0.281578   -0.473461
H        3.652738   -0.473047    1.511031
H        2.032115   -1.137864    1.372831
H        2.222601   -0.777407   -1.243197
H        3.808435   -0.136730   -0.951023
C        3.574830   -2.443026    0.602162
H        2.917210   -3.049267   -0.030693
H        4.554542   -2.384829    0.116158
H        3.700294   -2.966046    1.555257
C        1.731908    2.414491    0.019767
C        2.941269    1.781186   -0.368565
H        1.588724    2.701351    1.062299
H        1.181684    3.003339   -0.714999
H        3.734604    1.685916    0.367787
H        3.282130    1.918032   -1.391159

31
Ni-D-c_070, G=-1133.755344 a.u., freq(imag)=i173.66
C        4.284498   -0.731669    0.335490
C        4.684670    0.585126    0.000078
C        3.875813    1.643980   -0.350619
C        3.024427   -1.289840    0.395497
C        2.466403    1.657940   -0.455029
C        1.732907   -0.729640    0.142724
C        1.574767    0.637858   -0.240526
H        5.095838   -1.411544    0.583433
H        5.754040    0.776242    0.024369
H        4.365953    2.586801   -0.575768
H        2.989475   -2.337860    0.681447
H        2.007383    2.599585   -0.745269
F        0.274121    1.011092   -0.436163
S        0.383031   -1.766006    0.325214
Ni      -1.458588   -0.568787   -0.171041
C       -2.652353    1.636713    0.838136
C       -2.755223    0.896262   -0.490038
H       -3.444826    1.289135    1.511313
H       -1.699059    1.429627    1.346413
H       -2.013196    1.202576   -1.252009
H       -3.735168    1.020727   -0.946612
C       -2.778026    3.160801    0.635629
H       -1.974864    3.545228   -0.002930
H       -3.734298    3.418209    0.168386
H       -2.722106    3.676415    1.599827
C       -2.581196   -2.174213   -0.049044
C       -3.514991   -1.187766   -0.418114
H       -2.537448   -2.519318    0.982536
H       -2.205578   -2.866510   -0.799882
H       -4.221488   -0.821811    0.320606
H       -3.849951   -1.138501   -1.449795

29
Ni-D-c_071, G=-1095.291881 a.u., freq(imag)=i376.27
C       -2.093628    0.544876    0.163590
C       -1.857738   -0.787664   -0.164721
C       -3.013149   -1.593082   -0.230885
C       -4.278807   -1.064963    0.019852
C       -4.446190    0.285085    0.346451
C       -3.324157    1.115219    0.421640
H       -2.895438   -2.642674   -0.482794
H       -5.146867   -1.715897   -0.040631
H       -5.433748    0.691827    0.540269
H       -3.397188    2.169069    0.670483
F       -0.968195    1.386618    0.240785
S       -0.226514   -1.381354   -0.459412
Ni       0.868776    0.631510   -0.163477
C        3.090229   -0.998109    0.816940
C        2.813928   -0.265698   -0.494379
H        3.644929   -0.337907    1.498551
H        2.151857   -1.254481    1.318094
H        2.215753   -0.841187   -1.206380
H        3.749589   -0.065053   -1.018104
C        3.904780   -2.281333    0.581321
H        3.355859   -2.983330   -0.056197
H        4.864600   -2.063283    0.096469
H        4.114806   -2.785928    1.531303
C        1.626104    2.385916    0.107484
C        2.813540    1.741761   -0.343751
H        1.527824    2.640472    1.163179
H        1.083061    3.032391   -0.582148
H        3.643535    1.662848    0.354032
H        3.124221    1.940927   -1.366500

33
Ni-D-c_072, G=-1134.950306 a.u., freq(imag)=i322.87
C       -2.071706    0.627568    0.281647
C       -1.920701   -0.656037   -0.231386
C       -3.070419   -1.315942   -0.683001
C       -4.313387   -0.686298   -0.593835
C       -4.418722    0.602696   -0.063811
C       -3.282157    1.284394    0.383442
H       -2.983384   -2.312637   -1.104362
H       -5.201113   -1.201807   -0.945335
H       -5.387135    1.088412   -0.000522
H       -3.333240    2.286721    0.794736
F       -0.925198    1.288440    0.714060
S       -0.291622   -1.393236   -0.317813
C       -0.213607   -2.285055    1.293857
H       -1.002197   -3.039357    1.317367
H        0.759570   -2.780020    1.333159
H       -0.319427   -1.593494    2.131272
Ni       0.939841    0.717055   -0.042465
C        3.316303   -0.771809    0.397162
C        2.787774    0.048947   -0.775880
H        4.010847   -0.159872    0.985464
H        2.511662   -1.060106    1.085705
H        2.112222   -0.487921   -1.454769
H        3.609581    0.376798   -1.411009
C        4.041589   -2.037162   -0.097262
H        3.368570   -2.693545   -0.660780
H        4.882595   -1.779768   -0.750136
H        4.437148   -2.604975    0.751140
C        1.527665    2.519387    0.231262
C        2.687833    2.072352   -0.449716
H        1.565850    2.671348    1.310985
H        0.799307    3.126886   -0.306612
H        3.618080    2.003124    0.107109
H        2.805466    2.360258   -1.490780

35
Ni-D-c_073, G=-1190.524357 a.u., freq(imag)=i298.95
C       -4.716978    0.679759    0.295244
C       -4.426310   -0.651218    0.208203
C       -3.167123   -1.242121   -0.110927
C       -3.815241    1.762952    0.068644
C       -1.937236   -0.664278   -0.223451
C       -2.457144    1.773926   -0.081212
C       -1.468103    0.702358   -0.024308
H       -5.747344    0.953250    0.504944
H       -5.240181   -1.356017    0.353078
H       -3.194794   -2.317121   -0.267848
H       -4.285514    2.742479    0.018435
H       -2.036739    2.756529   -0.254809
N       -0.178520    0.935791    0.118830
C        0.211424    2.339064    0.288979
H       -0.324938    2.812786    1.119868
H        1.274222    2.409974    0.500643
H        0.026528    2.920294   -0.623819
Cl      -0.636788   -1.794953   -0.650537
Ni       1.198315   -0.645991    0.140945
C        3.246329    1.133014   -0.688807
C        2.884903    0.479031    0.643890
H        3.853126    0.434293   -1.278811
H        2.353313    1.338235   -1.291325
H        2.177838    1.021120    1.279147
H        3.777242    0.376160    1.259437
C        4.047351    2.433975   -0.490228
H        3.476484    3.183786    0.069495
H        4.975908    2.244342    0.059648
H        4.313083    2.869915   -1.458858
C        2.115710   -2.386924    0.156987
C        3.154439   -1.609011    0.700564
H        2.199277   -2.736161   -0.872149
H        1.525741   -3.013181    0.824539
H        4.046536   -1.444857    0.104599
H        3.320279   -1.647563    1.773181

35
Ni-D-c_074, G=-830.169789 a.u., freq(imag)=i326.34
C        4.705862    0.398256    0.202071
C        4.311148   -0.891305    0.421033
C        2.980265   -1.403231    0.388543
C        3.875463    1.519160   -0.108391
C        1.823469   -0.742121    0.143172
C        2.519334    1.624368   -0.261687
C        1.466437    0.629710   -0.160183
H        5.770087    0.606377    0.266905
H        5.082028   -1.622722    0.644917
H        2.859427   -2.465260    0.586472
H        4.416991    2.452061   -0.247340
H        2.170295    2.620773   -0.502160
N        0.185130    0.891226   -0.330735
C       -0.194076    2.271002   -0.630962
H        0.234751    2.612158   -1.582110
H       -1.277294    2.343639   -0.713865
H        0.120429    2.961664    0.161685
F        0.702106   -1.558389    0.192020
Ni      -1.104214   -0.699030   -0.193287
C       -3.096039    0.993585    0.914661
C       -2.943180    0.290301   -0.434676
H       -3.579743    0.310575    1.624452
H       -2.119384    1.239786    1.348317
H       -2.351247    0.825019   -1.187321
H       -3.919660    0.172910   -0.903597
C       -3.946709    2.271511    0.796897
H       -3.492582    3.001800    0.117305
H       -4.950152    2.044231    0.419884
H       -4.056055    2.748778    1.776181
C       -1.916080   -2.429360   -0.033034
C       -3.096543   -1.733578   -0.396521
H       -1.787070   -2.752507    1.000931
H       -1.414081   -3.042255   -0.782963
H       -3.887309   -1.643324    0.343193
H       -3.452405   -1.843728   -1.417439

43
Ni-D-c_075, G=-864.839510 a.u., freq(imag)=i269.96
C        4.054398   -0.409195   -0.800627
C        2.889755   -1.035392   -0.250512
C        1.715885   -0.488521    0.187502
C        4.401435    0.910092   -0.767529
C        1.333618    0.927444    0.120520
C        3.642135    1.968958   -0.182642
C        2.337372    1.975686    0.216993
H        4.778740   -1.098063   -1.227600
H        2.974507   -2.113900   -0.203663
H        5.372836    1.181823   -1.171338
H        4.170541    2.913220   -0.070274
C       -0.389274    2.569163    0.134547
H        0.053153    3.161921   -0.675687
H       -1.471371    2.627763    0.045638
H       -0.117255    3.036151    1.090259
H        1.974299    2.919253    0.609766
C        0.899443   -2.775308    0.643746
H        1.049317   -3.079193   -0.392440
H        1.778377   -3.051620    1.238415
H        0.038183   -3.305002    1.047774
C        0.410329   -1.001503    2.184559
H        0.212808    0.059798    2.317026
H       -0.455764   -1.570145    2.528274
H        1.290875   -1.291290    2.770286
N        0.044146    1.172806    0.086267
N        0.638838   -1.317345    0.728974
Ni      -1.040558   -0.534750   -0.231438
C       -3.397416    0.908522    0.477607
C       -2.726173    0.559100   -0.849685
H       -3.973232    0.043412    0.832565
H       -2.654219    1.114556    1.258493
H       -2.033958    1.305732   -1.242687
H       -3.482116    0.447340   -1.625808
C       -4.351178    2.111560    0.347213
H       -3.822329    3.016912    0.027098
H       -5.138318    1.910521   -0.388071
H       -4.833579    2.326682    1.306638
C       -1.746375   -2.323452   -0.667047
C       -2.735663   -1.563058   -1.299542
H       -1.994552   -2.840442    0.258866
H       -0.973229   -2.783430   -1.278200
H       -3.735230   -1.540840   -0.878976
H       -2.683490   -1.410943   -2.373393

33
Ni-D-c_076, G=-766.887745 a.u., freq(imag)=i301.85
C        4.261701   -0.328259    0.404261
C        3.236336   -1.217354    0.488884
C        1.900629   -0.762633    0.203279
C        1.670711    0.677374   -0.151782
C        2.818114    1.560972   -0.232004
C        4.052066    1.064686    0.038281
H        5.277253   -0.653748    0.609942
H        3.379414   -2.259225    0.753863
H        2.687687    2.600786   -0.506997
H        4.920198    1.714266   -0.015969
O        0.903232   -1.519473    0.229920
N        0.416768    0.966554   -0.355063
C        0.059657    2.334881   -0.722684
H        0.389174    2.547255   -1.747557
H       -1.021288    2.458318   -0.678833
H        0.519399    3.065366   -0.049104
Ni      -0.804640   -0.717106   -0.171257
C       -2.773836    0.979304    0.901888
C       -2.617930    0.279653   -0.449488
H       -3.240706    0.286738    1.613553
H       -1.799842    1.242472    1.334843
H       -2.052640    0.831897   -1.210698
H       -3.596845    0.126913   -0.900808
C       -3.647840    2.243494    0.796528
H       -3.214102    2.985665    0.116195
H       -4.649076    1.998536    0.425437
H       -3.758508    2.714147    1.778836
C       -1.581753   -2.483435   -0.051378
C       -2.764474   -1.806143   -0.416220
H       -1.434179   -2.798828    0.981112
H       -1.036055   -3.056775   -0.799515
H       -3.553542   -1.700687    0.322335
H       -3.109951   -1.889457   -1.442759

35
Ni-D-c_077, G=-805.796577 a.u., freq(imag)=i344.57
C        4.220234   -0.884033    0.422760
C        2.928870   -1.407980    0.373601
C        1.685246   -0.796328    0.121548
C        4.651713    0.423034    0.230333
C        1.436184    0.633804   -0.164278
C        3.839437    1.525376   -0.063938
C        2.465695    1.619926   -0.233023
H        4.998319   -1.613179    0.644019
H        2.829392   -2.475014    0.557340
H        5.719006    0.610404    0.314981
H        4.368573    2.470553   -0.180449
O        0.641853   -1.551866    0.138806
N        0.143383    0.902689   -0.353681
H        2.121813    2.622937   -0.457175
C       -0.220967    2.277340   -0.644644
H        0.069890    2.964753    0.164258
H        0.243587    2.641593   -1.573702
H       -1.301624    2.362553   -0.767359
Ni      -1.014697   -0.730448   -0.193758
C       -3.054842    1.010130    0.894130
C       -2.871840    0.286801   -0.441385
H       -3.491795    0.313672    1.623814
H       -2.085403    1.308034    1.308713
H       -2.300944    0.848298   -1.187195
H       -3.847572    0.140556   -0.907358
C       -3.969611    2.242253    0.783808
H       -3.557042    2.987861    0.093473
H       -4.964224    1.964183    0.413555
H       -4.098144    2.726074    1.759401
C       -1.830376   -2.485504    0.006795
C       -2.994005   -1.765173   -0.345753
H       -1.669531   -2.783314    1.041263
H       -1.328663   -3.097866   -0.738985
H       -3.774842   -1.641144    0.400873
H       -3.372205   -1.880187   -1.358630

39
Ni-D-c_078, G=-845.429468 a.u., freq(imag)=i309.63
C        4.245700   -0.584310   -0.323702
C        2.979383   -1.152468    0.000185
C        1.767886   -0.549325    0.193188
C        4.592497    0.736943   -0.375714
C        1.380304    0.856814    0.054007
C        3.740305    1.847772   -0.116993
C        2.386063    1.899309    0.076329
H        5.031380   -1.309827   -0.516347
H        2.989343   -2.233979    0.083207
H        5.629213    0.970739   -0.600477
H        4.241988    2.812454   -0.086082
O        0.666083   -1.309746    0.547901
N        0.086932    1.101357   -0.002282
H        1.993186    2.893745    0.249455
C       -0.343495    2.497772   -0.037539
H       -1.429295    2.549787   -0.082809
H       -0.033107    3.035105    0.867734
H        0.056660    3.028922   -0.910680
C        0.865509   -2.594815    1.185516
H        1.674935   -2.508596    1.913273
H       -0.067712   -2.825532    1.693005
H        1.090891   -3.363207    0.441491
Ni      -1.072087   -0.570061   -0.162263
C       -3.362736    0.879651    0.681636
C       -2.836854    0.450213   -0.687641
H       -3.924609    0.050033    1.130306
H       -2.539532    1.095860    1.373937
H       -2.152914    1.147875   -1.176741
H       -3.665081    0.347170   -1.387731
C       -4.289256    2.106135    0.582812
H       -3.769029    2.976983    0.167450
H       -5.152143    1.897011   -0.059435
H       -4.665881    2.382342    1.573198
C       -1.824118   -2.345252   -0.421735
C       -2.864606   -1.613975   -1.029861
H       -2.017594   -2.811300    0.544263
H       -1.098157   -2.853618   -1.056430
H       -3.839927   -1.613861   -0.553588
H       -2.890837   -1.544701   -2.113805

43
Ni-D-c_079, G=-1151.476520 a.u., freq(imag)=i242.61
C       -4.136671   -0.021715   -1.007359
C       -3.048573    0.739971   -0.469535
C       -1.853533    0.320774    0.043924
C       -4.352188   -1.362095   -0.869149
C       -1.332078   -1.045397    0.151374
C       -3.531872   -2.293719   -0.154961
C       -2.255151   -2.163896    0.308114
H       -4.903201    0.556310   -1.517356
H       -3.211832    1.814513   -0.499760
H       -5.273416   -1.763943   -1.282755
H       -3.992173   -3.263570    0.022226
C        0.491878   -2.524777    0.536623
H        0.195276   -3.259034   -0.222947
H        1.576375   -2.504818    0.584175
H        0.131536   -2.874518    1.512558
H       -1.854791   -3.034224    0.815666
C       -1.147649    3.194611    0.235145
H       -1.268249    3.331242   -0.843270
H       -2.093913    3.419596    0.737592
H       -0.397446    3.909583    0.587601
C       -0.633116    1.418506    2.465359
H       -0.394819    0.405857    2.799387
H        0.115238    2.102216    2.878648
H       -1.622344    1.704105    2.836543
N       -0.022127   -1.185197    0.234065
P       -0.563687    1.495796    0.621198
Ni       1.178966    0.456959   -0.274685
C        3.586249   -0.968433    0.406966
C        2.783702   -0.754681   -0.875158
H        4.247154   -0.107297    0.571859
H        2.930904   -1.009420    1.288086
H        2.062343   -1.542859   -1.102886
H        3.450024   -0.718517   -1.736021
C        4.449073   -2.243677    0.352493
H        3.836536   -3.144715    0.230085
H        5.150496   -2.204768   -0.488369
H        5.031920   -2.356415    1.273036
C        1.880586    2.253095   -0.813775
C        2.782677    1.378329   -1.440656
H        2.202734    2.808045    0.065938
H        1.119077    2.739340   -1.418279
H        3.801334    1.326410   -1.074432
H        2.660377    1.170099   -2.499000

33
Ni-D-c_080, G=-1089.852420 a.u., freq(imag)=i276.48
C        1.891630   -0.714264    0.336940
C        1.635379    0.554649   -0.388429
C        2.748293    1.471044   -0.558520
C        3.952765    1.190268    0.007000
C        4.171994   -0.024586    0.750842
C        3.172345   -0.942304    0.920049
H        2.602131    2.410388   -1.076075
H        4.769563    1.899423   -0.085064
H        5.153233   -0.207425    1.178134
H        3.338748   -1.862836    1.469488
N        0.405605    0.749967   -0.809179
C        0.119987    1.855417   -1.719030
H        0.994074    2.189516   -2.280737
H       -0.637769    1.525115   -2.434980
H       -0.293869    2.705800   -1.161810
S        0.689196   -1.886771    0.357163
Ni      -1.015531   -0.610501   -0.336574
C       -2.283522    1.265669    1.287682
C       -2.578021    0.808560   -0.137906
H       -2.755798    0.578615    2.001037
H       -1.207493    1.243800    1.503410
H       -2.102058    1.403606   -0.917537
H       -3.645336    0.860875   -0.341524
C       -2.817087    2.691416    1.533703
H       -2.345685    3.418937    0.863037
H       -3.899780    2.740582    1.375430
H       -2.611915    3.001381    2.563611
C       -2.131363   -2.239858   -0.281687
C       -3.146799   -1.271338   -0.395474
H       -2.004537   -2.763477    0.664023
H       -1.802264   -2.782423   -1.167363
H       -3.799351   -1.110687    0.455938
H       -3.596994   -1.086633   -1.366319

35
Ni-D-c_081, G=-1128.761460 a.u., freq(imag)=i309.09
C        4.714378    0.735886    0.168858
C        4.383839   -0.538680    0.585568
C        3.134994   -1.181660    0.547333
C        3.823668    1.672297   -0.386760
C        1.863447   -0.742106    0.176569
C        2.453409    1.622634   -0.542589
C        1.471647    0.626107   -0.191552
H        5.756831    1.034839    0.243538
H        5.199055   -1.150105    0.968379
H        3.154657   -2.219336    0.873224
H        4.283627    2.590970   -0.748497
H        2.046150    2.499601   -1.030783
N        0.165361    0.887778   -0.244343
C       -0.196146    2.288250   -0.444307
H       -0.088448    2.606069   -1.493391
H       -1.232104    2.453185   -0.159044
H        0.415342    2.956901    0.174541
S        0.595450   -1.917014    0.210709
Ni      -1.168884   -0.650086   -0.213380
C       -3.127872    1.161480    0.933405
C       -2.885759    0.585614   -0.461999
H       -3.666328    0.419045    1.539519
H       -2.179322    1.334253    1.455949
H       -2.259514    1.202752   -1.109334
H       -3.836625    0.514608   -0.992448
C       -3.950617    2.462433    0.914039
H       -3.438162    3.255239    0.355266
H       -4.926180    2.303488    0.438202
H       -4.128918    2.832630    1.930854
C       -2.143263   -2.392872   -0.169570
C       -3.176084   -1.521509   -0.560496
H       -2.121030   -2.773513    0.849202
H       -1.672222   -3.024814   -0.917438
H       -3.991705   -1.338867    0.132680
H       -3.464932   -1.504020   -1.607710

39
Ni-D-c_082, G=-1168.415000 a.u., freq(imag)=i257.82
C       -4.274367    1.136999   -0.861475
C       -3.896995   -0.034292   -1.450922
C       -2.808442   -0.881460   -1.067228
C       -3.657813    1.764236    0.269040
C       -1.747379   -0.622801   -0.245610
C       -2.439820    1.538229    0.839394
C       -1.377341    0.620297    0.433466
H       -5.175254    1.616013   -1.235807
H       -4.520602   -0.415108   -2.255299
H       -2.823024   -1.871649   -1.517109
H       -4.244610    2.557341    0.727628
H       -2.208476    2.156507    1.699938
N       -0.115602    0.806065    0.753640
C        0.198899    2.026372    1.503178
H       -0.190559    1.970857    2.528477
H        1.275569    2.158556    1.574429
H       -0.213870    2.921105    1.023149
S       -0.546502   -1.948874   -0.051598
C       -0.826360   -2.438767    1.701252
H       -0.074573   -3.195698    1.936734
H       -0.710214   -1.580941    2.364882
H       -1.823591   -2.873931    1.790651
Ni       1.287779   -0.609475    0.072385
C        2.559716    1.757466   -0.927058
C        2.880560    0.736222    0.161920
H        2.870477    1.354378   -1.900264
H        1.481550    1.935357   -1.003975
H        2.514734    0.970752    1.166018
H        3.960345    0.657273    0.274919
C        3.289281    3.094123   -0.693183
H        2.990980    3.557054    0.254556
H        4.375536    2.952220   -0.667323
H        3.062390    3.801637   -1.497953
C        2.274815   -2.166877   -0.678734
C        3.342959   -1.278138   -0.493882
H        1.880737   -2.331745   -1.679949
H        2.156961   -2.999629    0.013028
H        3.794342   -0.807648   -1.361322
H        4.010299   -1.437526    0.346969

33
Ni-D-c_083, G=-1152.061522 a.u., freq(imag)=i413.62
C       -2.088484   -0.599767   -0.361218
C       -1.727222    0.610381    0.284168
C       -2.799411    1.547212    0.372355
C       -4.068311    1.263617   -0.123041
C       -4.362410    0.043159   -0.737873
C       -3.343168   -0.906669   -0.854679
H       -2.619026    2.508610    0.839280
H       -4.846440    2.017288   -0.026343
H       -5.354759   -0.169803   -1.121918
H       -3.521807   -1.868704   -1.325574
N       -0.470624    0.787962    0.779245
C       -0.242209    2.020429    1.511846
H       -0.945685    2.132043    2.352013
H        0.765450    2.014636    1.937217
H       -0.337142    2.930152    0.891282
Cl      -0.779496   -1.815575   -0.502573
Ni       0.906450   -0.531275    0.399158
C        3.246302    0.660514   -1.227945
C        2.537609    0.826453    0.112710
H        4.176455    0.087212   -1.113516
H        2.610844    0.084285   -1.912236
H        1.646712    1.442587   -0.020852
H        3.153650    1.326968    0.863518
C        3.571958    2.019430   -1.869246
H        2.660746    2.599772   -2.055030
H        4.223738    2.617887   -1.221331
H        4.084868    1.884765   -2.828583
C        2.155495   -2.023180    0.578244
C        2.892779   -0.920192    1.111471
H        2.518694   -2.499266   -0.331484
H        1.631921   -2.686685    1.266095
H        3.911128   -0.759925    0.771530
H        2.768287   -0.685412    2.167775

41
Ni-D-c_084, G=-826.369911 a.u., freq(imag)=i352.97
C        2.910350   -1.548730    0.227202
C        1.780222   -0.758606    0.060191
C        1.869691    0.611591   -0.302694
C        3.179019    1.145078   -0.441143
C        4.305414    0.346951   -0.253857
C        4.191045   -1.003543    0.079274
H        2.805306   -2.600122    0.484168
H        3.308124    2.192069   -0.690374
H        5.290962    0.794227   -0.364887
H        5.071592   -1.620283    0.230957
C        0.827592    2.675838   -0.935597
H       -0.153531    3.070139   -1.207206
H        1.255162    3.338484   -0.159969
H        1.472749    2.766177   -1.823579
C        0.142208   -2.168568   -0.991810
H       -0.886427   -2.543683   -0.955797
H        0.276999   -1.581531   -1.902634
H        0.823441   -3.030260   -1.015262
N        0.704300    1.293528   -0.519121
N        0.416262   -1.299581    0.178312
C        0.237392   -2.054337    1.438525
H       -0.806290   -2.366103    1.539643
H        0.864967   -2.955644    1.472924
H        0.502347   -1.409454    2.279363
Ni      -0.820480    0.490061    0.241562
C       -3.491952   -0.175750   -0.834259
C       -2.655870   -0.557056    0.385839
H       -4.124432    0.693436   -0.606092
H       -2.831653    0.137906   -1.653652
H       -2.021184   -1.414563    0.154618
H       -3.285252   -0.880494    1.219567
C       -4.387060   -1.327698   -1.321107
H       -3.790787   -2.201544   -1.610557
H       -5.083481   -1.646523   -0.535890
H       -4.979392   -1.025242   -2.192830
C       -1.554680    2.159109    0.930455
C       -2.397089    1.180998    1.526406
H       -1.978642    2.817326    0.174091
H       -0.730500    2.580733    1.500136
H       -3.468285    1.259462    1.369284
H       -2.139981    0.794498    2.511356

35
Ni-D-c_085, G=-805.796577 a.u., freq(imag)=i344.57
C        4.220234   -0.884033    0.422760
C        2.928870   -1.407980    0.373601
C        1.685246   -0.796328    0.121548
C        4.651713    0.423034    0.230333
C        1.436184    0.633804   -0.164278
C        3.839437    1.525376   -0.063938
C        2.465695    1.619926   -0.233023
H        4.998319   -1.613179    0.644019
H        2.829392   -2.475014    0.557340
H        5.719006    0.610404    0.314981
H        4.368573    2.470553   -0.180449
O        0.641853   -1.551866    0.138806
N        0.143383    0.902689   -0.353681
C       -0.220967    2.277340   -0.644644
H        0.243587    2.641593   -1.573702
H       -1.301624    2.362553   -0.767359
H        0.069890    2.964753    0.164258
H        2.121813    2.622937   -0.457175
Ni      -1.014697   -0.730448   -0.193758
C       -3.054842    1.010130    0.894130
C       -2.871840    0.286801   -0.441385
H       -3.491795    0.313672    1.623814
H       -2.085403    1.308034    1.308713
H       -2.300944    0.848298   -1.187195
H       -3.847572    0.140556   -0.907358
C       -3.969611    2.242253    0.783808
H       -3.557042    2.987861    0.093473
H       -4.964224    1.964183    0.413555
H       -4.098144    2.726074    1.759401
C       -1.830376   -2.485504    0.006795
C       -2.994005   -1.765173   -0.345753
H       -1.669531   -2.783314    1.041262
H       -1.328663   -3.097866   -0.738985
H       -3.774842   -1.641144    0.400873
H       -3.372205   -1.880187   -1.358630

37
Ni-D-c_086, G=-806.950374 a.u., freq(imag)=i348.62
C       -3.181361    0.705151    0.670720
C       -1.909254    0.464237    0.184975
C       -1.483660   -0.791091   -0.324953
C       -2.455571   -1.822672   -0.283804
C       -3.740950   -1.592531    0.212106
C       -4.118953   -0.340846    0.689764
H       -3.460282    1.684124    1.045503
H       -2.198050   -2.811252   -0.646328
H       -4.454195   -2.413569    0.224024
H       -5.116647   -0.165389    1.079814
C        0.114560   -2.133333   -1.462761
H        1.057212   -2.053108   -2.013823
H        0.214037   -2.981059   -0.758530
H       -0.648936   -2.421658   -2.202349
C       -1.311877    2.806134    0.254552
H       -0.457315    3.428077    0.000726
H       -2.138626    3.006217   -0.435079
H       -1.628473    3.017710    1.281901
N       -0.215678   -0.876663   -0.828137
O       -0.897721    1.443937    0.133553
Ni       0.900924    0.643358   -0.350396
C        2.498351   -1.181491    1.181290
C        2.687961   -0.539666   -0.192563
H        2.811895   -0.479005    1.966862
H        1.438248   -1.391210    1.355871
H        2.250675   -1.113569   -1.007418
H        3.752089   -0.483801   -0.427441
C        3.309168   -2.481692    1.323681
H        3.000057   -3.223473    0.578165
H        4.382793   -2.299117    1.189140
H        3.165862   -2.925255    2.316007
C        1.833248    2.342119   -0.105124
C        2.965453    1.499601   -0.216961
H        1.591601    2.761865    0.870660
H        1.548905    2.949721   -0.965216
H        3.599194    1.379200    0.657750
H        3.512916    1.502131   -1.156149

41
Ni-D-c_087, G=-1112.999268 a.u., freq(imag)=i383.71
C        3.069200   -1.439627    0.117618
C        1.899144   -0.681622    0.033077
C        1.923241    0.717399   -0.271164
C        3.219059    1.293026   -0.435188
C        4.369516    0.519561   -0.337955
C        4.320099   -0.854197   -0.068747
H        3.002513   -2.503858    0.340018
H        3.320442    2.354454   -0.627018
H        5.334887    1.004749   -0.468971
H        5.229217   -1.442812    0.007242
C        0.871596    2.776143   -0.877712
H       -0.096252    3.148750   -1.213987
H        1.250469    3.472487   -0.107231
H        1.554969    2.843588   -1.737513
C       -0.005729   -2.680493   -0.975154
H       -1.004254   -3.119241   -0.867278
H        0.087767   -2.271052   -1.985092
H        0.741563   -3.470944   -0.844580
N        0.746864    1.403584   -0.416773
C        0.221716   -2.239705    1.860149
H       -0.768104   -2.672624    2.044465
H        0.961864   -3.047466    1.864660
H        0.454018   -1.545460    2.672915
P        0.231767   -1.313680    0.255064
Ni      -0.913931    0.670931    0.240680
C       -3.258603   -0.309984   -1.053073
C       -2.874719   -0.316460    0.424733
H       -3.730956    0.649533   -1.305650
H       -2.362599   -0.378286   -1.683911
H       -2.367181   -1.234915    0.722345
H       -3.772353   -0.289989    1.044492
C       -4.220732   -1.454272   -1.416579
H       -3.767275   -2.433418   -1.219526
H       -5.146370   -1.393945   -0.831161
H       -4.491509   -1.419569   -2.478528
C       -1.609268    2.413673    0.819519
C       -2.677383    1.583449    1.246830
H       -1.794445    3.097574   -0.004892
H       -0.858137    2.738498    1.535938
H       -3.653134    1.772282    0.808585
H       -2.722462    1.274382    2.288954

35
Ni-D-c_088, G=-1128.761460 a.u., freq(imag)=i309.09
C        3.823668    1.672298   -0.386759
C        4.714379    0.735886    0.168857
C        4.383840   -0.538681    0.585565
C        2.453409    1.622635   -0.542587
C        3.134995   -1.181660    0.547331
C        1.471647    0.626108   -0.191551
C        1.863447   -0.742106    0.176569
H        4.283626    2.590972   -0.748495
H        5.756832    1.034839    0.243537
H        5.199056   -1.150106    0.968375
H        2.046150    2.499603   -1.030779
H        3.154658   -2.219336    0.873221
S        0.595451   -1.917014    0.210709
N        0.165361    0.887778   -0.244342
C       -0.196146    2.288250   -0.444305
H       -0.088449    2.606070   -1.493387
H       -1.232105    2.453184   -0.159041
H        0.415341    2.956900    0.174544
Ni      -1.168883   -0.650086   -0.213380
C       -3.127874    1.161479    0.933403
C       -2.885759    0.585614   -0.462001
H       -3.666331    0.419044    1.539516
H       -2.179325    1.334252    1.455949
H       -2.259513    1.202751   -1.109334
H       -3.836624    0.514608   -0.992451
C       -3.950619    2.462433    0.914036
H       -3.438163    3.255238    0.355265
H       -4.926181    2.303487    0.438199
H       -4.128921    2.832629    1.930851
C       -2.143263   -2.392871   -0.169568
C       -3.176084   -1.521509   -0.560496
H       -2.121031   -2.773511    0.849204
H       -1.672222   -3.024815   -0.917435
H       -3.991706   -1.338866    0.132678
H       -3.464931   -1.504021   -1.607711

37
Ni-D-c_089, G=-1129.945990 a.u., freq(imag)=i330.26
C       -1.963008   -0.310849   -0.389804
C       -1.439528    0.817844    0.309595
C       -2.320709    1.937803    0.384754
C       -3.582817    1.907506   -0.198898
C       -4.058621    0.782550   -0.883571
C       -3.227411   -0.334643   -0.972821
H       -1.995306    2.843581    0.883742
H       -4.210442    2.793490   -0.125942
H       -5.042352    0.780037   -1.342209
H       -3.556658   -1.229310   -1.496439
N       -0.194054    0.744445    0.856984
C        0.152031    1.823923    1.761697
H       -0.676848    2.052301    2.448574
H        0.999553    1.537105    2.392588
H        0.420994    2.770763    1.257501
S       -0.902439   -1.742019   -0.435664
C       -1.382110   -2.595479    1.126013
H       -2.407921   -2.957208    1.026454
H       -0.704885   -3.441541    1.270810
H       -1.299969   -1.896298    1.959493
Ni       1.009861   -0.660680    0.141832
C        2.500015    1.528083   -0.956488
C        2.727141    0.623487    0.253033
H        2.828322    1.014637   -1.871884
H        1.431498    1.731777   -1.080223
H        2.291277    1.007312    1.173290
H        3.796316    0.541538    0.453855
C        3.265465    2.858036   -0.834230
H        2.942925    3.419795    0.050263
H        4.346213    2.689392   -0.747221
H        3.094068    3.490838   -1.713152
C        1.994963   -2.268152   -0.453248
C        3.075423   -1.405799   -0.159447
H        1.762771   -2.490586   -1.492507
H        1.742148   -3.056113    0.256097
H        3.689344   -1.060059   -0.986098
H        3.625245   -1.567062    0.763938

37
Ni-D-c_090, G=-1191.734014 a.u., freq(imag)=i318.18
C       -2.112390   -0.660680   -0.346003
C       -1.819833    0.611574    0.140646
C       -2.902121    1.486884    0.315108
C       -4.203878    1.092331    0.013055
C       -4.456552   -0.191200   -0.474357
C       -3.401533   -1.082827   -0.657534
H       -2.730397    2.489802    0.691798
H       -5.021140    1.791070    0.159810
H       -5.468740   -0.502490   -0.711296
H       -3.572482   -2.085860   -1.033373
N       -0.441652    1.022391    0.451074
C       -0.361429    1.398399    1.896996
H        0.661042    1.691135    2.145411
H       -1.022542    2.240061    2.132746
H       -0.647366    0.539782    2.508356
C       -0.093039    2.194648   -0.405740
H        0.935449    2.501767   -0.210705
H       -0.193050    1.913583   -1.455920
H       -0.746231    3.050256   -0.201743
Cl      -0.784316   -1.810113   -0.581261
Ni       1.020713   -0.635348    0.230340
C        3.098947    0.781239   -1.086108
C        2.756076    0.519256    0.378069
H        3.729442   -0.031547   -1.467342
H        2.196521    0.782913   -1.711395
H        2.076652    1.251664    0.820832
H        3.647386    0.561584    1.003374
C        3.844765    2.117369   -1.264085
H        3.241118    2.969243   -0.930342
H        4.779074    2.125422   -0.692112
H        4.093436    2.276521   -2.318235
C        1.943647   -2.356265    0.395966
C        2.962440   -1.509876    0.883268
H        2.069933   -2.827796   -0.577876
H        1.322841   -2.899505    1.107479
H        3.888929   -1.451112    0.322123
H        3.074498   -1.386660    1.957121

37
Ni-D-c_091, G=-831.375156 a.u., freq(imag)=i345.39
C       -1.992867   -0.762212   -0.318097
C       -1.805945    0.542865    0.111692
C       -2.944930    1.356635    0.168333
C       -4.191959    0.850583   -0.200899
C       -4.325584   -0.473002   -0.629803
C       -3.206811   -1.305923   -0.692491
H       -2.862498    2.386522    0.500590
H       -5.063957    1.494540   -0.152364
H       -5.297583   -0.861012   -0.916024
H       -3.267596   -2.338135   -1.019797
N       -0.461177    0.988017    0.485300
C       -0.430718    1.310387    1.944447
H        0.580451    1.612294    2.229754
H       -1.116773    2.131127    2.185666
H       -0.717329    0.426710    2.518602
C       -0.086871    2.193394   -0.306919
H        0.939952    2.478001   -0.068319
H       -0.160963    1.965144   -1.371826
H       -0.737855    3.044748   -0.077165
F       -0.863111   -1.573832   -0.370232
Ni       0.881349   -0.705043    0.181837
C        3.055363    0.694499   -1.060696
C        2.728729    0.275577    0.371906
H        3.648766   -0.091030   -1.544596
H        2.142843    0.795835   -1.662110
H        2.087448    0.980275    0.913680
H        3.632712    0.223785    0.979120
C        3.845785    2.014665   -1.101701
H        3.280915    2.843153   -0.658770
H        4.790414    1.924877   -0.554014
H        4.081067    2.285934   -2.135797
C        1.688250   -2.446189    0.110676
C        2.813241   -1.748714    0.619549
H        1.702951   -2.798171   -0.920934
H        1.069004   -3.026198    0.796143
H        3.714950   -1.724164    0.015240
H        2.997462   -1.780052    1.690504

39
Ni-D-c_092, G=-845.450943 a.u., freq(imag)=i303.33
C       -4.063348   -1.053372   -0.762965
C       -2.830899   -1.547243   -0.422310
C       -1.620518   -0.870248   -0.038807
C       -4.503955    0.294765   -0.825183
C       -1.516429    0.552780    0.264002
C       -3.791716    1.417039   -0.482750
C       -2.472525    1.515739    0.039168
H       -4.801485   -1.798770   -1.049351
H       -2.690932   -2.623461   -0.483129
H       -5.521733    0.447817   -1.173662
H       -4.308257    2.367756   -0.585622
O       -0.575493   -1.587028    0.059917
N       -0.230214    0.893186    0.852519
C       -0.254647    0.570083    2.317662
H       -0.521086   -0.477393    2.466098
H        0.739572    0.745633    2.735712
H       -0.979726    1.208906    2.838826
H       -2.193641    2.531005    0.299979
C        0.172452    2.303513    0.674424
H        1.206368    2.416224    1.004929
H        0.107789    2.580580   -0.379409
H       -0.437281    2.991115    1.274522
Ni       1.141184   -0.761861    0.171194
C        2.795251    1.020181   -1.271534
C        2.895035    0.327233    0.087676
H        3.220285    0.363195   -2.041059
H        1.748467    1.180674   -1.561813
H        2.432521    0.875623    0.920265
H        3.940009    0.233914    0.382127
C        3.546047    2.363988   -1.295845
H        3.138284    3.071413   -0.564569
H        4.608060    2.223772   -1.065881
H        3.475456    2.826877   -2.285795
C        1.935585   -2.489061   -0.188425
C        3.125114   -1.750729   -0.007136
H        1.623853   -2.774032   -1.191853
H        1.563990   -3.120724    0.616307
H        3.769227   -1.581736   -0.864952
H        3.649880   -1.840381    0.940058

37
Ni-D-c_093, G=-806.985420 a.u., freq(imag)=i365.86
C       -4.262973   -0.472033   -0.630519
C       -3.144835   -1.295808   -0.675043
C       -1.869173   -0.802260   -0.310661
C       -1.783360    0.546556    0.094831
C       -2.911305    1.367582    0.141651
C       -4.160551    0.864880   -0.222376
H       -5.232070   -0.874456   -0.917058
H       -3.217902   -2.332639   -0.990460
H       -2.823678    2.403195    0.462989
H       -5.038261    1.503296   -0.187463
O       -0.798227   -1.567757   -0.347598
N       -0.437558    1.008006    0.474001
C       -0.055591    2.198068   -0.320019
H       -0.708623    3.054164   -0.104616
H        0.972432    2.490033   -0.087413
H       -0.131497    1.956509   -1.382006
C       -0.403414    1.331680    1.923261
H       -1.088562    2.156255    2.163377
H       -0.701332    0.448080    2.491516
H        0.608418    1.626196    2.220658
Ni       0.789175   -0.735670    0.164102
C        3.055645    0.682451   -1.026859
C        2.653380    0.279312    0.392079
H        3.626167   -0.133709   -1.491285
H        2.167050    0.817089   -1.656132
H        2.030453    1.031855    0.883581
H        3.537702    0.210655    1.029515
C        3.906744    1.962984   -1.067043
H        3.363377    2.821252   -0.653263
H        4.826714    1.842554   -0.481982
H        4.192883    2.214072   -2.095227
C        1.599257   -2.503153    0.099612
C        2.696650   -1.778470    0.618815
H        1.612392   -2.838153   -0.935235
H        0.954288   -3.069108    0.766033
H        3.610771   -1.731547    0.033311
H        2.868260   -1.801549    1.692712

41
Ni-D-c_094, G=-846.638685 a.u., freq(imag)=i346.71
C        3.222423    1.121501   -0.402818
C        1.946390    0.579217   -0.267331
C        1.757513   -0.764577    0.072933
C        2.880904   -1.573587    0.255590
C        4.166161   -1.046122    0.120248
C        4.333393    0.298021   -0.205275
H        3.364866    2.166580   -0.649055
H        2.761432   -2.622575    0.505055
H        5.029320   -1.685861    0.271466
H        5.328893    0.718290   -0.306408
C        0.226551   -2.074627    1.432122
H       -0.817084   -2.375359    1.546855
H        0.833216   -2.986678    1.404635
H        0.523676   -1.472536    2.293167
C        0.894399    2.614669   -1.085382
H       -0.117003    2.923606   -1.335974
H        1.349991    3.331417   -0.396734
H        1.492538    2.521513   -1.994915
N        0.383096   -1.267595    0.188886
C        0.065854   -2.101854   -1.006848
H        0.722145   -2.979060   -1.060650
H       -0.970435   -2.446072   -0.952401
H        0.198159   -1.503239   -1.910495
O        0.779673    1.317722   -0.457010
Ni      -0.866854    0.494309    0.307822
C       -3.366853   -0.264943   -0.924488
C       -2.714671   -0.502274    0.434641
H       -3.987768    0.639159   -0.891989
H       -2.603774   -0.084104   -1.693836
H       -2.061878   -1.376315    0.436774
H       -3.452343   -0.704265    1.212031
C       -4.238202   -1.460618   -1.350097
H       -3.647908   -2.380103   -1.438230
H       -5.038474   -1.643910   -0.624640
H       -4.702747   -1.267799   -2.322471
C       -1.623415    2.190449    0.871298
C       -2.560171    1.303240    1.458226
H       -1.960658    2.826988    0.054383
H       -0.822087    2.600587    1.485958
H       -3.603884    1.410000    1.183513
H       -2.406999    0.969491    2.481904

45
Ni-D-c_095, G=-1152.680249 a.u., freq(imag)=i357.63
C        1.981842    0.567743   -0.258812
C        1.828698   -0.777494    0.101832
C        2.940449   -1.635413    0.078325
C        4.191868   -1.167129   -0.308351
C        4.336366    0.170429   -0.683934
C        3.241584    1.032176   -0.660821
H        2.823949   -2.677576    0.362707
H        5.046081   -1.836760   -0.322263
H        5.305043    0.547996   -0.996799
H        3.386282    2.063876   -0.962426
N        0.816611    1.494227   -0.235639
P        0.151554   -1.323664    0.538235
C        1.166011    2.680510    0.606971
H        2.088321    3.156758    0.262329
H        0.364844    3.414518    0.551999
H        1.298563    2.358622    1.641800
C        0.539292    1.942634   -1.639123
H       -0.304364    2.633602   -1.637470
H        1.410197    2.447074   -2.072900
H        0.294994    1.072591   -2.252209
C        0.260991   -1.968865    2.266420
H       -0.713665   -2.363171    2.572897
H        1.003775   -2.769010    2.349375
H        0.534196   -1.158125    2.947660
C       -0.146236   -2.849226   -0.458544
H        0.572274   -3.636883   -0.210740
H       -1.153648   -3.228386   -0.258280
H       -0.067825   -2.620051   -1.524849
Ni      -1.023954    0.621240    0.334155
C       -3.013068   -0.581601   -1.300094
C       -2.938965   -0.458315    0.218848
H       -3.413148    0.347471   -1.726555
H       -2.013398   -0.711140   -1.735773
H       -2.482402   -1.314164    0.716160
H       -3.942132   -0.404580    0.638846
C       -3.910275   -1.756730   -1.732587
H       -3.530697   -2.713416   -1.355956
H       -4.931925   -1.631076   -1.357424
H       -3.958791   -1.821552   -2.824716
C       -1.885457    2.335487    0.761170
C       -3.018495    1.512136    0.944980
H       -1.884972    3.035406   -0.072764
H       -1.343308    2.658279    1.648407
H       -3.854560    1.646624    0.266413
H       -3.300207    1.225672    1.954454

39
Ni-D-c_096, G=-1168.409222 a.u., freq(imag)=i250.62
C       -4.124966   -0.734171   -0.925251
C       -2.938872   -1.373646   -0.638579
C       -1.685831   -0.882434   -0.157311
C       -4.431852    0.641779   -0.834678
C       -1.485911    0.431825    0.424929
C       -3.621129    1.627380   -0.321396
C       -2.344806    1.509250    0.283608
H       -4.913069   -1.371353   -1.318858
H       -2.920205   -2.436090   -0.868937
H       -5.409971    0.945756   -1.197493
H       -4.027165    2.635615   -0.321308
N       -0.248670    0.589516    1.173438
C       -0.323400   -0.177144    2.468051
H       -0.609570   -1.211441    2.289252
H        0.662689   -0.162616    2.936708
H       -1.050187    0.296262    3.140126
H       -2.004592    2.445075    0.707623
C        0.097500    1.986116    1.515927
H        1.038400    1.980755    2.066686
H        0.220057    2.585425    0.611785
H       -0.650738    2.448999    2.171545
S       -0.375585   -1.973615   -0.295188
Ni       1.378506   -0.640073    0.110149
C        2.296481    1.509790   -1.326238
C        2.780913    0.852739   -0.034989
H        2.719085    0.974885   -2.186199
H        1.204537    1.432069   -1.431309
H        2.366165    1.280915    0.882104
H        3.859608    0.964314    0.061580
C        2.708077    2.992929   -1.408778
H        2.284427    3.577895   -0.584001
H        3.797405    3.099540   -1.365329
H        2.363743    3.436270   -2.349155
C        2.512599   -2.202976   -0.312833
C        3.486249   -1.195984   -0.181070
H        2.263326   -2.576141   -1.303743
H        2.342724   -2.896063    0.509243
H        4.005551   -0.860874   -1.072917
H        4.059357   -1.128659    0.739007

37
Ni-D-c_097, G=-1129.961835 a.u., freq(imag)=i325.59
C       -2.057045   -0.694933   -0.348271
C       -1.816535    0.601716    0.127712
C       -2.874220    1.504721    0.291158
C       -4.181553    1.134607   -0.016340
C       -4.431073   -0.155151   -0.496428
C       -3.384820   -1.055243   -0.657277
H       -2.685977    2.507632    0.664517
H       -4.993110    1.843589    0.119027
H       -5.445445   -0.459488   -0.741805
H       -3.576664   -2.059230   -1.024675
N       -0.428674    1.004396    0.448207
C       -0.349500    1.362828    1.890823
H        0.674147    1.640892    2.154225
H       -1.008456    2.206439    2.135150
H       -0.648386    0.496006    2.483966
C       -0.073259    2.172575   -0.398917
H        0.956714    2.479928   -0.209149
H       -0.176965    1.887833   -1.447850
H       -0.725701    3.031345   -0.197713
S       -0.748909   -1.852139   -0.556386
Ni       0.956145   -0.664434    0.212956
C        3.112594    0.817517   -1.047983
C        2.709569    0.530383    0.397782
H        3.720831   -0.013448   -1.431019
H        2.227383    0.857403   -1.695111
H        2.059221    1.302275    0.813500
H        3.589397    0.541413    1.044910
C        3.911942    2.123870   -1.198512
H        3.328337    2.993162   -0.871034
H        4.828077    2.096577   -0.595982
H        4.201082    2.291199   -2.242853
C        1.871750   -2.416263    0.341547
C        2.868825   -1.542224    0.827232
H        1.990593   -2.864336   -0.642319
H        1.269641   -2.984516    1.044050
H        3.792924   -1.454804    0.264625
H        2.993517   -1.438664    1.902358

41
Ni-D-c_098, G=-1169.623411 a.u., freq(imag)=i267.04
C        2.029950    0.352317   -0.425070
C        1.695723   -0.867772    0.168940
C        2.719095   -1.792832    0.419211
C        4.039443   -1.503961    0.082693
C        4.359459   -0.289789   -0.528669
C        3.352604    0.633666   -0.791933
H        2.493147   -2.749038    0.879058
H        4.816042   -2.233681    0.289112
H        5.384393   -0.067356   -0.807927
H        3.590901    1.569719   -1.287472
N        0.291549   -1.189446    0.491966
C        0.181877   -1.495931    1.951687
H       -0.855450   -1.721760    2.205351
H        0.796497   -2.359098    2.230837
H        0.510002   -0.626687    2.525790
C       -0.100119   -2.383652   -0.316156
H       -1.142843   -2.639107   -0.126435
H        0.028382   -2.155732   -1.375998
H        0.513957   -3.254828   -0.063247
S        0.732227    1.534054   -0.776092
C        1.331897    3.012190    0.138859
H        2.289243    3.321611   -0.282809
H        0.603180    3.808326   -0.023862
H        1.435310    2.797325    1.203776
Ni      -1.045848    0.536960    0.219192
C       -3.138315   -0.805215   -1.101094
C       -2.804276   -0.581210    0.370769
H       -3.694132    0.057866   -1.488913
H       -2.226610   -0.875641   -1.709780
H       -2.214745   -1.379641    0.822435
H       -3.710418   -0.525565    0.972583
C       -3.984152   -2.076681   -1.310146
H       -3.454937   -2.976357   -0.975521
H       -4.926166   -2.017214   -0.754075
H       -4.225266   -2.204896   -2.370493
C       -1.855333    2.340074    0.441038
C       -2.905740    1.532584    0.903310
H       -1.962042    2.854091   -0.512495
H       -1.205367    2.818247    1.170971
H       -3.821114    1.491535    0.324340
H       -3.027352    1.371531    1.970458

31
Ni-D-c_099, G=-1171.145206 a.u., freq(imag)=i242.11
C        4.117398   -1.170537    0.471299
C        4.787806    0.061041    0.248118
C        4.225919    1.270287   -0.082030
C        2.779292   -1.465550    0.415365
C        2.855490    1.580202   -0.278356
C        1.629872   -0.645035    0.118020
C        1.750371    0.769834   -0.194935
H        4.763166   -2.007837    0.724622
H        5.869116    0.037160    0.352617
H        4.904474    2.108577   -0.213079
H        2.490744   -2.492000    0.626047
H        2.653383    2.616828   -0.534128
O        0.502336   -1.219958    0.144708
Cl       0.205792    1.553200   -0.515708
Ni      -1.292061   -0.653277   -0.181610
C       -3.154821    1.049859    0.915371
C       -3.034561    0.320430   -0.420624
H       -3.792466    0.464800    1.589039
H       -2.182129    1.144524    1.417717
H       -2.451327    0.851362   -1.195032
H       -4.015397    0.163661   -0.866668
C       -3.756936    2.456011    0.728358
H       -3.123441    3.082794    0.090403
H       -4.749601    2.401850    0.268713
H       -3.858998    2.956300    1.696709
C       -1.937189   -2.465010   -0.007353
C       -3.142959   -1.812250   -0.343286
H       -1.744982   -2.755706    1.024233
H       -1.395405   -3.024742   -0.767517
H       -3.906612   -1.692384    0.419638
H       -3.518048   -1.903872   -1.358533

31
Ni-D-c_100, G=-810.789707 a.u., freq(imag)=i231.76
C        4.093023   -0.967864    0.382259
C        4.630731    0.321071    0.121765
C        3.950496    1.470623   -0.206374
C        2.789853   -1.404199    0.376294
C        2.551950    1.642405   -0.362270
C        1.571331   -0.694173    0.105567
C        1.561841    0.713412   -0.225533
H        4.830000   -1.729946    0.623952
H        5.711976    0.401281    0.192212
H        4.544926    2.365081   -0.368953
H        2.612181   -2.450975    0.608736
H        2.206174    2.639009   -0.625722
O        0.473183   -1.329755    0.161174
F        0.293480    1.172374   -0.437999
Ni      -1.268372   -0.650127   -0.163120
C       -2.814912    1.383242    0.794621
C       -2.824756    0.545451   -0.481752
H       -3.538498    0.968197    1.506220
H       -1.835446    1.351965    1.292599
H       -2.133666    0.902280   -1.273728
H       -3.811491    0.540408   -0.942222
C       -3.168922    2.852528    0.493791
H       -2.440957    3.307037   -0.187441
H       -4.159634    2.933443    0.033993
H       -3.177107    3.436947    1.419383
C       -2.151699   -2.331059    0.115196
C       -3.250429   -1.514783   -0.255498
H       -1.998208   -2.593027    1.161178
H       -1.720015   -3.016779   -0.611956
H       -3.980620   -1.244163    0.502280
H       -3.653027   -1.620447   -1.258978

35
Ni-D-c_101, G=-826.046982 a.u., freq(imag)=i256.38
C        4.150290   -1.082371    0.427111
C        4.692049    0.210566    0.239507
C        4.000691    1.365046   -0.046425
C        2.840995   -1.497710    0.371793
C        2.608659    1.559126   -0.222672
C        1.630669   -0.777105    0.113401
C        1.570292    0.655386   -0.159233
H        4.873562   -1.864111    0.646621
H        5.770958    0.296758    0.332078
H        4.595031    2.268323   -0.155727
H        2.648088   -2.552420    0.549105
H        2.339003    2.585705   -0.441276
O        0.270276    1.038889   -0.362211
O        0.547250   -1.442767    0.126079
C       -0.019326    2.417856   -0.665414
H        0.292663    3.063027    0.160613
H        0.471305    2.712988   -1.597163
H       -1.098672    2.476809   -0.785225
Ni      -1.179093   -0.742652   -0.187948
C       -3.006963    1.035440    0.927401
C       -2.884682    0.314968   -0.416093
H       -3.548420    0.391143    1.631120
H       -2.021848    1.214555    1.379069
H       -2.271863    0.830637   -1.177609
H       -3.864405    0.215503   -0.881745
C       -3.761341    2.372466    0.797575
H       -3.251335    3.067617    0.120069
H       -4.773403    2.215140    0.409189
H       -3.846896    2.859817    1.774220
C       -1.936087   -2.508591   -0.018220
C       -3.102361   -1.788696   -0.360141
H       -1.768468   -2.813456    1.013510
H       -1.425350   -3.100691   -0.775088
H       -3.867471   -1.638468    0.396052
H       -3.475392   -1.861898   -1.377771

33
Ni-D-c_102, G=-1053.490877 a.u., freq(imag)=i252.54
C        4.036134   -1.279015    0.514422
C        2.764944   -1.790193    0.613893
C        1.656694   -0.943536    0.323597
C        1.893993    0.480971    0.103944
C        3.235530    0.953439   -0.029467
C        4.280284    0.090266    0.178053
H        4.886856   -1.934535    0.677653
H        2.577369   -2.835929    0.832431
H        3.422358    1.999589   -0.250701
H        5.303869    0.443769    0.108200
O        0.461917   -1.419367    0.227165
C        0.807367    3.097200   -0.368595
H        1.360762    3.069411   -1.312125
H       -0.134040    3.635009   -0.513756
H        1.394086    3.658408    0.369796
P        0.443343    1.410258    0.295264
Ni      -1.029489   -0.408309   -0.257970
C       -3.132554   -0.529636    1.053535
C       -2.943554    0.373457   -0.164656
H       -3.626911   -1.459299    0.751820
H       -2.173039   -0.824197    1.526325
H       -2.557559    1.370647    0.062645
H       -3.881757    0.497264   -0.699345
C       -3.960680    0.190678    2.139375
H       -3.454949    1.097145    2.487793
H       -4.946232    0.471169    1.754747
H       -4.104995   -0.471086    2.998639
C       -1.058666   -0.962989   -2.113039
C       -2.352842   -0.372029   -2.011920
H       -0.964726   -2.046666   -2.108387
H       -0.255799   -0.423112   -2.610711
H       -3.202899   -1.048324   -2.030100
H       -2.522087    0.582766   -2.502891

39
Ni-D-c_103, G=-1132.081846 a.u., freq(imag)=i362.54
C       -4.198842   -1.395361   -0.562285
C       -2.878362   -1.735697   -0.449558
C       -1.716493   -0.922003   -0.161333
C       -4.824116   -0.122783   -0.429179
C       -1.749683    0.516464    0.061283
C       -4.226950    1.081269   -0.155541
C       -2.844645    1.347959    0.059675
H       -4.873808   -2.218051   -0.786384
H       -2.619762   -2.781923   -0.591414
H       -5.902837   -0.113362   -0.562816
H       -4.879829    1.947997   -0.093213
O       -0.610610   -1.548034   -0.110353
C       -0.178939    1.976155    2.046811
H       -0.394162    1.212017    2.799226
H        0.781573    2.439723    2.296686
H       -0.955517    2.747221    2.083631
H       -2.637701    2.398745    0.257063
C        0.093093    2.642059   -0.759340
H        1.074621    3.105737   -0.615498
H        0.022264    2.309136   -1.798787
H       -0.675188    3.398973   -0.570321
P       -0.048072    1.190891    0.377286
Ni       1.155877   -0.821999    0.201206
C        3.327040    0.521538   -1.111020
C        3.132175    0.018271    0.318126
H        3.786847   -0.270494   -1.715736
H        2.365657    0.743722   -1.591588
H        2.668700    0.744614    0.992767
H        4.101418   -0.183641    0.772298
C        4.221353    1.773154   -1.156654
H        3.781718    2.603871   -0.591099
H        5.209300    1.568373   -0.729352
H        4.365129    2.108853   -2.189164
C        1.799413   -2.651031    0.223682
C        3.038733   -2.035136    0.516543
H        1.619916   -3.055181   -0.771341
H        1.223122   -3.105813    1.027313
H        3.829647   -2.097152   -0.225228
H        3.387635   -2.055625    1.545470

29
Ni-D-c_104, G=-1070.441719 a.u., freq(imag)=i300.86
C       -1.907458    0.638045    0.188150
C       -1.831032   -0.811409   -0.204780
C       -3.043741   -1.565696   -0.285385
C       -4.231591   -0.960810    0.009851
C       -4.305640    0.434880    0.401755
C       -3.195046    1.213868    0.493806
H       -2.995168   -2.609858   -0.575437
H       -5.154901   -1.529460   -0.044791
H       -5.282343    0.854888    0.622737
H       -3.230774    2.258983    0.781431
O       -0.854053    1.317450    0.235606
S       -0.316404   -1.426506   -0.510519
Ni       0.902826    0.629384   -0.139582
C        2.910536   -1.040284    0.845441
C        2.762531   -0.281805   -0.471384
H        3.475737   -0.424116    1.555436
H        1.939628   -1.238035    1.321039
H        2.234659   -0.818711   -1.269905
H        3.742179   -0.058057   -0.888696
C        3.641715   -2.379668    0.629736
H        3.081803   -3.038643   -0.042901
H        4.635973   -2.220604    0.198503
H        3.766308   -2.899497    1.585048
C        1.593206    2.431712    0.020008
C        2.808771    1.822960   -0.359856
H        1.425027    2.704169    1.061703
H        1.016214    2.991152   -0.714796
H        3.596843    1.729135    0.381158
H        3.151059    1.949661   -1.382833

31
Ni-D-c_105, G=-1109.376805 a.u., freq(imag)=i368.21
C        4.226451   -0.952794    0.456806
C        4.770397    0.319407    0.235113
C        4.069693    1.473543   -0.092299
C        2.907203   -1.368970    0.407466
C        2.695115    1.659927   -0.278437
C        1.703441   -0.661397    0.122664
C        1.615230    0.769229   -0.199330
H        4.943502   -1.733444    0.704705
H        5.849570    0.410223    0.329807
H        4.670349    2.371484   -0.225325
H        2.719465   -2.419013    0.618175
H        2.404072    2.676906   -0.531063
O        0.624714   -1.352732    0.157463
S        0.020886    1.359921   -0.498660
Ni      -1.094867   -0.640392   -0.190068
C       -3.253749    1.025031    0.872679
C       -3.019193    0.309305   -0.456882
H       -3.772897    0.348378    1.566444
H       -2.300644    1.281715    1.346925
H       -2.464943    0.910465   -1.184216
H       -3.976719    0.112679   -0.941343
C       -4.090887    2.303313    0.696910
H       -3.579274    3.022710    0.047150
H       -5.067519    2.081755    0.248542
H       -4.267440    2.791294    1.662762
C       -1.850715   -2.410142    0.056358
C       -3.036666   -1.736337   -0.334550
H       -1.702808   -2.679760    1.100837
H       -1.321608   -3.027887   -0.666198
H       -3.836736   -1.639852    0.395190
H       -3.389901   -1.894248   -1.350628

35
Ni-D-c_106, G=-1149.026158 a.u., freq(imag)=i319.42
C        4.124087    1.221478   -0.582365
C        4.702817   -0.077576   -0.650947
C        4.080469   -1.284904   -0.458137
C        2.827057    1.590147   -0.346580
C        2.716100   -1.530089   -0.137693
C        1.646534    0.792146   -0.097438
C        1.668227   -0.657510    0.042704
H        4.816184    2.042763   -0.752456
H        5.764914   -0.107140   -0.879899
H        4.696547   -2.175062   -0.552117
H        2.603435    2.653876   -0.351636
H        2.466647   -2.582303   -0.019705
O        0.556522    1.430038    0.013771
S        0.065741   -1.377757    0.457439
C        0.210075   -1.504661    2.291418
H        0.422979   -0.529578    2.732812
H       -0.754357   -1.872013    2.651410
H        0.987965   -2.226546    2.547302
Ni      -1.207282    0.682284    0.186913
C       -3.056849   -0.845236   -1.300467
C       -3.058606   -0.300848    0.126906
H       -3.553116   -0.124088   -1.962110
H       -2.036415   -0.960509   -1.688588
H       -2.608981   -0.973056    0.869213
H       -4.082241   -0.167035    0.473765
C       -3.781704   -2.200560   -1.386706
H       -3.283791   -2.959969   -0.772899
H       -4.818928   -2.116641   -1.043724
H       -3.796798   -2.561687   -2.420335
C       -1.923910    2.474951    0.134011
C       -3.145121    1.783003    0.298934
H       -1.662546    2.884408   -0.840428
H       -1.462996    2.965223    0.989822
H       -3.848595    1.770570   -0.528224
H       -3.605092    1.776606    1.283207

29
Ni-D-c_107, G=-1132.684891 a.u., freq(imag)=i329.41
C        2.099621   -0.473720    0.132908
C        1.489372    0.744969   -0.234066
C        2.389986    1.827930   -0.403017
C        3.757758    1.668246   -0.212696
C        4.306952    0.431813    0.153736
C        3.459192   -0.662802    0.330754
H        1.968450    2.787713   -0.687195
H        4.413437    2.524271   -0.352460
H        5.376488    0.318231    0.299624
H        3.845796   -1.637194    0.613805
O        0.195986    0.869092   -0.404620
Cl       0.950195   -1.837893    0.342256
Ni      -0.953400   -0.646637   -0.169006
C       -2.628093    1.505113    0.768472
C       -2.533213    0.732740   -0.543509
H       -3.324862    1.002842    1.454612
H       -1.650718    1.530305    1.259474
H       -1.768735    1.134791   -1.214169
H       -3.478618    0.772932   -1.085336
C       -3.106280    2.948213    0.532441
H       -2.406650    3.489595   -0.114016
H       -4.093953    2.969955    0.055051
H       -3.179343    3.493725    1.480485
C       -2.105213   -2.191135    0.057786
C       -3.065465   -1.244819   -0.398449
H       -2.110467   -2.483774    1.107818
H       -1.757029   -2.956334   -0.635583
H       -3.846689   -0.936021    0.291056
H       -3.400819   -1.333050   -1.428538

29
Ni-D-c_108, G=-772.316632 a.u., freq(imag)=i342.98
C        1.997830   -0.568863    0.164161
C        1.527810    0.693381   -0.232962
C        2.536843    1.671248   -0.387408
C        3.875670    1.356918   -0.151366
C        4.274137    0.074327    0.244058
C        3.304579   -0.923721    0.408308
H        2.237309    2.669228   -0.693870
H        4.627639    2.131670   -0.279272
H        5.320211   -0.152620    0.422757
H        3.555822   -1.935008    0.712836
O        0.242031    0.894263   -0.429070
F        0.967287   -1.532474    0.311549
Ni      -0.802937   -0.687239   -0.139289
C       -2.658572    1.326667    0.739062
C       -2.519517    0.507332   -0.541985
H       -3.319484    0.808256    1.448041
H       -1.683170    1.433409    1.223350
H       -1.791035    0.936366   -1.237887
H       -3.466648    0.471930   -1.081674
C       -3.226576    2.725687    0.447364
H       -2.562986    3.283294   -0.222781
H       -4.214545    2.666234   -0.026283
H       -3.332099    3.303074    1.373080
C       -1.814225   -2.288461    0.157978
C       -2.873868   -1.457903   -0.321461
H       -1.779059   -2.539149    1.218997
H       -1.400573   -3.045630   -0.509187
H       -3.681769   -1.216984    0.365597
H       -3.213881   -1.632887   -1.339490

33
Ni-D-c_109, G=-787.575364 a.u., freq(imag)=i301.39
C        3.171651   -1.213162    0.421274
C        1.868453   -0.748103    0.161786
C        1.727828    0.628138   -0.128699
C        2.805093    1.503641   -0.162542
C        4.090890    1.010284    0.100584
C        4.262566   -0.343597    0.390023
H        3.296318   -2.268558    0.645786
H        2.670450    2.556063   -0.388272
H        4.940114    1.686439    0.075931
H        5.257812   -0.730868    0.594321
O        0.815270   -1.545455    0.185401
O        0.390690    0.992428   -0.374068
C        0.153968    2.356796   -0.702299
H       -0.916704    2.468582   -0.870729
H        0.462417    3.010105    0.121850
H        0.697746    2.632009   -1.613145
Ni      -0.831126   -0.762969   -0.178248
C       -2.762996    1.038192    0.877877
C       -2.594128    0.296036   -0.449073
H       -3.259411    0.374499    1.599106
H       -1.787663    1.280669    1.316664
H       -1.994431    0.831807   -1.198876
H       -3.567542    0.168383   -0.924721
C       -3.596613    2.324403    0.738180
H       -3.126318    3.038362    0.051141
H       -4.598245    2.104390    0.349509
H       -3.713760    2.822780    1.707462
C       -1.612727   -2.517605    0.032482
C       -2.765840   -1.791081   -0.341693
H       -1.456016   -2.796027    1.072064
H       -1.091084   -3.126560   -0.701101
H       -3.548253   -1.632863    0.396245
H       -3.130444   -1.895507   -1.360362

37
Ni-D-c_110, G=-1093.617805 a.u., freq(imag)=i397.46
C       -4.328658   -0.831201   -0.563500
C       -3.147359   -1.556239   -0.528859
C       -1.913158   -0.916628   -0.237997
C       -1.945397    0.484003    0.012455
C       -3.152938    1.198912   -0.027445
C       -4.349497    0.552665   -0.313993
H       -5.259643   -1.347186   -0.789077
H       -3.134901   -2.624901   -0.722695
H       -3.153284    2.270405    0.167951
H       -5.283782    1.105475   -0.344407
O       -0.799663   -1.618230   -0.209814
C       -0.085796    2.620342   -0.751659
H       -0.872472    3.365637   -0.590423
H        0.885779    3.091607   -0.566588
H       -0.121679    2.293421   -1.794865
C       -0.392075    1.953362    2.027587
H       -1.164701    2.729295    2.063319
H       -0.623207    1.191470    2.777663
H        0.573170    2.407639    2.279584
P       -0.309713    1.151890    0.357509
Ni       0.879683   -0.841071    0.178431
C        3.136829    0.555261   -1.033977
C        2.874426    0.040474    0.380330
H        3.611883   -0.237883   -1.627859
H        2.194534    0.785670   -1.545304
H        2.364129    0.768729    1.016897
H        3.824792   -0.136949    0.886034
C        4.041447    1.799025   -1.048385
H        3.584314    2.631471   -0.499168
H        5.011005    1.588408   -0.580703
H        4.229712    2.138666   -2.073761
C        1.580295   -2.658285    0.178154
C        2.783998   -1.999472    0.531534
H        1.445998   -3.040165   -0.831474
H        0.980390   -3.140146    0.945794
H        3.613838   -2.038340   -0.170132
H        3.093312   -2.038180    1.573570

31
Ni-D-c_111, G=-1109.386240 a.u., freq(imag)=i301.73
C        4.306410   -0.408932    0.298191
C        4.520198    0.930934    0.003651
C        3.542564    1.885684   -0.312824
C        3.106150   -1.129054    0.353128
C        2.169817    1.744530   -0.408875
C        1.780807   -0.736764    0.133695
C        1.322970    0.611646   -0.224045
H        5.196768   -0.994258    0.520209
H        5.550200    1.278288    0.019560
H        3.915010    2.888805   -0.513047
H        3.217175   -2.180314    0.610301
H        1.604276    2.635435   -0.670893
O        0.068415    0.797816   -0.386008
S        0.527291   -1.925258    0.289279
Ni      -1.223192   -0.640181   -0.178448
C       -2.724171    1.621646    0.787501
C       -2.687659    0.850189   -0.528406
H       -3.426695    1.140510    1.483166
H       -1.740553    1.599074    1.268696
H       -1.937379    1.239255   -1.224142
H       -3.649544    0.923287   -1.037412
C       -3.148009    3.086837    0.583755
H       -2.443577    3.610859   -0.072701
H       -4.143518    3.153742    0.127456
H       -3.180080    3.623627    1.539601
C       -2.425788   -2.165068    0.038008
C       -3.331699   -1.156877   -0.378893
H       -2.414401   -2.473391    1.081920
H       -2.117625   -2.926484   -0.675375
H       -4.065559   -0.791380    0.334175
H       -3.688639   -1.189007   -1.404683

33
Ni-D-c_112, G=-1110.566205 a.u., freq(imag)=i355.00
C        1.857555   -0.646997   -0.047669
C        1.856313    0.763645   -0.209347
C        3.096656    1.362598   -0.551615
C        4.237211    0.591546   -0.725758
C        4.209886   -0.804680   -0.573865
C        3.008771   -1.420476   -0.237028
H        3.120497    2.441309   -0.676292
H        5.170962    1.082234   -0.991675
H        5.108315   -1.395839   -0.722872
H        2.954137   -2.500287   -0.120502
O        0.778579    1.496987   -0.052425
S        0.291333   -1.369712    0.394989
C        0.429934   -1.488002    2.228806
H       -0.541082   -1.806540    2.619564
H        1.185314   -2.234510    2.484410
H        0.701743   -0.517040    2.647120
Ni      -0.906075    0.696317    0.184947
C       -2.887856   -0.836136   -1.223600
C       -2.795102   -0.305235    0.206112
H       -3.393612   -0.091712   -1.853984
H       -1.890161   -0.972464   -1.657712
H       -2.305776   -1.002424    0.895895
H       -3.797761   -0.180271    0.617236
C       -3.653465   -2.167900   -1.300146
H       -3.145054   -2.949012   -0.722834
H       -4.670379   -2.064773   -0.901969
H       -3.731428   -2.515655   -2.336833
C       -1.650744    2.483446    0.150484
C       -2.848636    1.763255    0.372796
H       -1.433019    2.886697   -0.835828
H       -1.152313    2.978680    0.980127
H       -3.597680    1.750810   -0.414729
H       -3.265697    1.763052    1.376913

33
Ni-D-c_113, G=-1172.326507 a.u., freq(imag)=i275.89
C       -3.871032    1.226671   -0.334086
C       -2.639384    1.515910    0.259273
C       -1.668513    0.518319    0.349954
C       -1.957048   -0.748264   -0.162011
C       -3.173355   -1.049225   -0.759237
C       -4.140272   -0.044435   -0.841450
H       -4.620637    2.008498   -0.401007
H       -2.441036    2.511261    0.640519
H       -3.362470   -2.045323   -1.144860
H       -5.097983   -0.261171   -1.302602
O       -0.413634    0.708787    0.910098
C       -0.325397    1.680074    1.981319
H        0.592093    1.458888    2.526115
H       -0.284965    2.694908    1.576987
H       -1.183493    1.566108    2.647701
Cl      -0.709404   -2.003320   -0.012786
Ni       1.172070   -0.641477    0.221619
C        2.144060    1.484636   -1.211937
C        2.577251    0.837615    0.101196
H        2.701454    1.033436   -2.041615
H        1.080145    1.309821   -1.419523
H        2.061740    1.212329    0.996026
H        3.634733    1.015465    0.288483
C        2.404098    3.003670   -1.188684
H        1.837019    3.496547   -0.390884
H        3.466080    3.220681   -1.031616
H        2.104895    3.452890   -2.140960
C        2.340005   -2.143792   -0.133174
C        3.315732   -1.127265   -0.006713
H        2.107500   -2.536189   -1.122396
H        2.179952   -2.829265    0.699587
H        3.860597   -0.823446   -0.895593
H        3.878474   -1.061412    0.920184

33
Ni-D-c_114, G=-811.962639 a.u., freq(imag)=i289.50
C        4.149345    0.965483    0.074656
C        2.873938    1.480481   -0.187480
C        1.771733    0.627352   -0.135753
C        1.999065   -0.708557    0.176891
C        3.239458   -1.245813    0.439532
C        4.338090   -0.380584    0.385495
H        5.001867    1.635364    0.032311
H        2.757547    2.530319   -0.426879
H        3.339619   -2.299551    0.676432
H        5.332352   -0.764628    0.585908
O        0.451282    0.980547   -0.367941
F        0.871729   -1.531059    0.217171
C        0.211235    2.355149   -0.735197
H       -0.861620    2.451271   -0.888463
H        0.528071    3.019665    0.073065
H        0.741099    2.592813   -1.661553
Ni      -0.934583   -0.725028   -0.182198
C       -2.786439    1.030796    0.912728
C       -2.684205    0.301226   -0.427473
H       -3.328351    0.398328    1.626286
H       -1.796180    1.208303    1.351890
H       -2.064888    0.791582   -1.197355
H       -3.666309    0.217942   -0.891045
C       -3.531080    2.371897    0.768318
H       -3.019404    3.052818    0.078544
H       -4.548379    2.218285    0.392423
H       -3.602394    2.871249    1.739682
C       -1.730945   -2.453969   -0.010928
C       -2.904486   -1.742389   -0.369714
H       -1.590786   -2.766308    1.024538
H       -1.233109   -3.068378   -0.761867
H       -3.682112   -1.617091    0.378707
H       -3.268777   -1.842465   -1.388556

41
Ni-D-c_115, G=-1133.280905 a.u., freq(imag)=i73.62
C        2.173472    2.384812   -0.373133
C        1.462506    1.236651   -0.038079
C        2.074385   -0.024037    0.000178
C        3.434750   -0.119842   -0.317281
C        4.163447    1.021567   -0.656620
C        3.532132    2.265129   -0.682048
H        1.692357    3.355566   -0.407130
H        3.932300   -1.084619   -0.299517
H        5.217376    0.938680   -0.901446
H        4.093166    3.155080   -0.949984
C        1.179882   -1.657944    2.265011
H        0.574843   -2.510577    2.590291
H        2.228343   -1.846584    2.516714
H        0.839273   -0.767799    2.801202
C       -0.382490    2.450063    0.951540
H       -1.332255    2.186952    1.412794
H        0.339076    2.742393    1.718368
H       -0.529710    3.265869    0.239220
C        1.730410   -2.910533   -0.293607
H        2.754174   -3.056193    0.064344
H        1.149783   -3.794146   -0.010306
H        1.742206   -2.832569   -1.384782
O        0.098215    1.260293    0.279894
P        0.969630   -1.405531    0.446982
Ni      -1.062536   -0.478506   -0.275989
C       -3.563803    0.771346    0.435015
C       -2.580444    0.722666   -0.728401
H       -4.172716   -0.142352    0.454937
H       -3.034588    0.794850    1.399591
H       -1.965458    1.625359   -0.810265
H       -3.086922    0.598315   -1.686838
C       -4.503446    1.990988    0.352603
H       -3.941630    2.931828    0.377648
H       -5.084490    1.974609   -0.575777
H       -5.206299    1.994962    1.192621
C       -1.771605   -2.451901   -0.416126
C       -2.454615   -1.723638   -1.366899
H       -2.230163   -2.672179    0.546057
H       -0.936573   -3.078321   -0.704324
H       -3.481121   -1.431149   -1.196156
H       -2.107596   -1.681140   -2.396388

35
Ni-D-c_116, G=-1149.006965 a.u., freq(imag)=i190.36
C        4.394326   -0.773344    0.339414
C        4.807353    0.472750   -0.170657
C        3.988538    1.517213   -0.546056
C        3.115163   -1.261490    0.524678
C        2.582352    1.611080   -0.485380
C        1.830990   -0.689739    0.293998
C        1.625095    0.687012   -0.092656
H        5.191618   -1.463514    0.603996
H        5.878016    0.624815   -0.274629
H        4.483081    2.406725   -0.927255
H        3.062213   -2.279052    0.903221
H        2.201955    2.570856   -0.814242
O        0.305241    1.057205   -0.067003
C       -0.016195    2.467678   -0.048767
H        0.620663    2.984795    0.673080
H        0.091734    2.904748   -1.045539
H       -1.052477    2.533359    0.270965
S        0.501045   -1.736331    0.560515
Ni      -1.321846   -0.663722   -0.179182
C       -3.260991    1.076159    0.800618
C       -2.841032    0.582946   -0.581751
H       -3.966375    0.359866    1.239724
H       -2.406380    1.113956    1.491605
H       -2.067939    1.187993   -1.085043
H       -3.687650    0.571892   -1.266856
C       -3.936749    2.461195    0.744039
H       -3.270161    3.228923    0.332999
H       -4.832351    2.432213    0.114239
H       -4.238160    2.780766    1.746901
C       -2.176347   -2.440248   -0.351996
C       -3.161309   -1.591341   -0.880962
H       -2.295451   -2.848924    0.649939
H       -1.538175   -3.008037   -1.024539
H       -4.067695   -1.411962   -0.312279
H       -3.260590   -1.500782   -1.958544

33
Ni-D-c_117, G=-1110.554224 a.u., freq(imag)=i273.20
C        4.099783    1.257794   -0.397742
C        2.757627    1.645635   -0.455187
C        1.762563    0.730698   -0.114711
C        2.068085   -0.580923    0.284040
C        3.423663   -0.944426    0.330373
C        4.429717   -0.037492   -0.000412
H        4.874044    1.969316   -0.669537
H        2.505948    2.650748   -0.774853
H        3.675624   -1.955404    0.637204
H        5.470328   -0.346889    0.047045
O        0.399384    1.058816   -0.153729
C        0.096579    2.451495   -0.015754
H       -0.961407    2.529677    0.225358
H        0.690119    2.883683    0.795894
H        0.295393    2.991985   -0.947962
S        0.796842   -1.717915    0.742547
Ni      -0.956959   -0.681444   -0.147196
C       -3.092751    0.987191    0.729351
C       -2.586077    0.503576   -0.629214
H       -3.746208    0.218571    1.164149
H       -2.263582    1.103313    1.439797
H       -1.844955    1.163461   -1.098302
H       -3.411756    0.458731   -1.341058
C       -3.881003    2.306926    0.639609
H       -3.264464    3.121865    0.240544
H       -4.749449    2.200043   -0.021326
H       -4.244398    2.615622    1.626738
C       -1.761478   -2.457970   -0.338596
C       -2.754727   -1.618792   -0.892931
H       -1.911314   -2.888738    0.649249
H       -1.101961   -3.015834   -0.996243
H       -3.696953   -1.507923   -0.364231
H       -2.836586   -1.557956   -1.974855

37
Ni-D-c_118, G=-1150.219830 a.u., freq(imag)=i219.77
C       -3.647816    1.649339   -0.415478
C       -2.451448    1.774215    0.299351
C       -1.564345    0.700287    0.328569
C       -1.875047   -0.490697   -0.345301
C       -3.066463   -0.600060   -1.065095
C       -3.958546    0.473528   -1.097363
H       -4.334972    2.489428   -0.440018
H       -2.224287    2.702691    0.810216
H       -3.290107   -1.522028   -1.593075
H       -4.886093    0.390482   -1.653948
O       -0.343575    0.725901    0.990704
C       -0.195213    1.686582    2.057865
H        0.671798    1.373018    2.638857
H       -0.032220    2.691471    1.658274
H       -1.085254    1.669515    2.692028
S       -0.710064   -1.849701   -0.290409
C       -1.081558   -2.602627    1.348698
H       -0.373161   -3.422099    1.492503
H       -0.972683   -1.865717    2.145271
H       -2.098107   -3.000047    1.326185
Ni       1.192246   -0.611230    0.049753
C        2.175220    1.752643   -0.959733
C        2.601568    0.842199    0.187808
H        2.662593    1.424330   -1.886123
H        1.093832    1.696371   -1.141190
H        2.148296    1.077328    1.159941
H        3.677224    0.895201    0.344788
C        2.559302    3.220370   -0.682746
H        2.069897    3.601649    0.220812
H        3.641077    3.325694   -0.547740
H        2.259728    3.856412   -1.522027
C        2.257584   -2.113520   -0.637585
C        3.266857   -1.172859   -0.368825
H        1.952194   -2.297430   -1.665746
H        2.100391   -2.938401    0.056101
H        3.762410   -0.682080   -1.200184
H        3.863608   -1.279734    0.531885

37
Ni-D-c_119, G=-1478.372883 a.u., freq(imag)=i363.86
C       -4.379071    0.912304   -0.205266
C       -3.102846    1.394959    0.079203
C       -1.982033    0.547224    0.047662
C       -2.213909   -0.790421   -0.278816
C       -3.472230   -1.305131   -0.567603
C       -4.562551   -0.434057   -0.528454
H       -5.229763    1.585583   -0.174580
H       -2.975366    2.444304    0.329933
H       -3.601419   -2.352995   -0.816004
H       -5.554615   -0.814147   -0.751231
P       -0.279111    1.124918    0.410062
C       -0.384067    1.829499    2.114587
H        0.584797    2.258070    2.392678
H       -1.143379    2.615126    2.180202
H       -0.628103    1.037015    2.827750
C       -0.062464    2.617347   -0.654658
H        0.924909    3.053376   -0.472572
H       -0.128487    2.335444   -1.709201
H       -0.820655    3.376949   -0.440474
Cl      -0.838587   -1.938887   -0.333182
Ni       1.116530   -0.764510    0.205923
C        3.154198    0.745667   -1.116517
C        2.983646    0.317596    0.338038
H        3.684076   -0.039506   -1.670100
H        2.183512    0.863532   -1.614331
H        2.409311    1.011622    0.956345
H        3.952779    0.254816    0.830996
C        3.950026    2.059462   -1.225321
H        3.445792    2.883501   -0.706922
H        4.949017    1.953222   -0.788291
H        4.071115    2.347248   -2.274699
C        1.998950   -2.507224    0.287029
C        3.116647   -1.712110    0.645146
H        1.980847   -2.975271   -0.696841
H        1.462401   -3.037236    1.073615
H        3.962152   -1.702068   -0.035774
H        3.385100   -1.655691    1.696622

39
Ni-D-c_120, G=-1455.048294 a.u., freq(imag)=i356.38
C       -4.369897   -1.008722   -0.780757
C       -3.121767   -1.527703   -0.527155
C       -1.887017   -0.884124   -0.178798
C       -4.807540    0.340512   -0.763536
C       -1.749777    0.523095    0.108453
C       -4.069800    1.449660   -0.426082
C       -2.713293    1.506527   -0.008001
H       -5.128614   -1.739993   -1.049004
H       -3.038179   -2.606926   -0.629528
H       -5.846276    0.506695   -1.037355
H       -4.584303    2.406687   -0.456759
C       -0.298939    1.028793    2.555538
H       -0.551791    0.028327    2.917110
H        0.638711    1.336453    3.029938
H       -1.089152    1.730386    2.841584
H       -2.394793    2.510826    0.259776
C        0.184253    2.761926    0.282445
H        1.206599    3.044382    0.554849
H        0.071021    2.907772   -0.795711
H       -0.498591    3.429681    0.817114
S       -0.536130   -1.947658   -0.096988
P       -0.053256    0.984016    0.720331
Ni       1.337399   -0.746883    0.183047
C        3.029932    0.926787   -1.398356
C        3.138548    0.452458    0.048893
H        3.429775    0.153938   -2.067373
H        1.981055    1.062109   -1.693635
H        2.686024    1.131102    0.777145
H        4.184779    0.399618    0.346284
C        3.801754    2.238217   -1.633036
H        3.416042    3.051924   -1.007479
H        4.865603    2.116106   -1.401001
H        3.720584    2.552320   -2.679167
C        2.281768   -2.472643    0.113864
C        3.394239   -1.609937    0.280756
H        2.124121   -2.945677   -0.853585
H        1.918915   -3.032358    0.974218
H        4.101751   -1.540189   -0.539456
H        3.841685   -1.537234    1.268192

37
Ni-D-c_121, G=-1416.601408 a.u., freq(imag)=i393.51
C       -4.338236    0.967503   -0.347259
C       -3.071411    1.426329    0.003133
C       -1.975961    0.550504    0.027788
C       -2.139032   -0.812901   -0.298248
C       -3.427926   -1.263614   -0.647490
C       -4.505651   -0.384964   -0.672387
H       -5.183533    1.649285   -0.367940
H       -2.934743    2.474908    0.260125
H       -3.570191   -2.310185   -0.901159
H       -5.489625   -0.756145   -0.948936
P       -0.287768    1.038121    0.488419
C       -0.407954    1.564078    2.262068
H        0.562901    1.932048    2.612194
H       -1.156469    2.352248    2.397988
H       -0.688959    0.698535    2.868760
C        0.010417    2.653520   -0.368177
H        1.009228    3.028022   -0.120599
H       -0.047028    2.507404   -1.450614
H       -0.725517    3.409415   -0.074522
S       -0.789382   -1.965069   -0.270911
Ni       1.050062   -0.778856    0.202073
C        3.088356    0.791257   -1.177873
C        2.927921    0.372969    0.282268
H        3.567911   -0.021908   -1.740055
H        2.108695    0.937527   -1.648623
H        2.376519    1.105518    0.878185
H        3.906525    0.321945    0.762432
C        3.930661    2.068413   -1.339863
H        3.470777    2.920869   -0.824862
H        4.935848    1.933990   -0.921923
H        4.039975    2.337245   -2.397228
C        1.967147   -2.521691    0.243722
C        3.057564   -1.667698    0.564428
H        1.933713   -2.987170   -0.738670
H        1.482449   -3.077908    1.041849
H        3.888222   -1.632085   -0.135416
H        3.362809   -1.608538    1.606606

41
Ni-D-c_122, G=-1456.264296 a.u., freq(imag)=i362.02
C        4.318031    1.114962    0.168749
C        3.024236    1.601083   -0.013926
C        1.930601    0.723063   -0.068136
C        2.169433   -0.654164    0.063438
C        3.467804   -1.149679    0.224200
C        4.539693   -0.259774    0.286513
H        5.153996    1.806427    0.209639
H        2.868658    2.671551   -0.116608
H        3.641567   -2.219567    0.293027
H        5.547945   -0.641034    0.415775
P        0.207210    1.282884   -0.337101
C        0.256246    2.178700   -1.952847
H       -0.731612    2.598549   -2.170310
H        0.986211    2.994380   -1.937684
H        0.518493    1.480998   -2.753220
C       -0.056734    2.641229    0.886047
H       -1.065383    3.049306    0.766907
H        0.042293    2.253783    1.903867
H        0.663040    3.453413    0.743471
S        0.805970   -1.838330   -0.030697
C        0.655320   -2.333757    1.736451
H        0.413844   -1.473406    2.362662
H       -0.140033   -3.079701    1.793809
H        1.597964   -2.783831    2.053972
Ni      -1.098245   -0.633330   -0.391765
C       -3.161346    0.609910    1.156013
C       -2.967046    0.484583   -0.352480
H       -3.651506   -0.294065    1.539923
H       -2.196174    0.674334    1.675557
H       -2.428153    1.318878   -0.805828
H       -3.931307    0.480224   -0.858329
C       -4.019686    1.835209    1.521031
H       -3.556058    2.769427    1.183048
H       -5.012078    1.771379    1.061226
H       -4.155287    1.901356    2.605660
C       -1.963494   -2.352592   -0.819683
C       -3.058735   -1.484757   -1.056249
H       -2.004339   -3.014979    0.044129
H       -1.405170   -2.734278   -1.672527
H       -3.926005   -1.587190   -0.412288
H       -3.289650   -1.216796   -2.083520

31
Ni-D-c_123, G=-1494.106046 a.u., freq(imag)=i213.79
C        4.340864   -0.865814    0.576209
C        4.872203    0.393281    0.208033
C        4.174878    1.482131   -0.262695
C        3.037444   -1.310796    0.564320
C        2.783030    1.596140   -0.488352
C        1.805509   -0.676119    0.188218
C        1.772105    0.675682   -0.300870
H        5.069138   -1.594969    0.922295
H        5.948275    0.506146    0.309422
H        4.750173    2.373337   -0.497355
H        2.898495   -2.334280    0.902164
H        2.464041    2.561537   -0.871125
S        0.416301   -1.657950    0.376021
Cl       0.180278    1.299322   -0.751164
Ni      -1.474812   -0.571794   -0.202663
C       -2.975172    1.299251    1.049676
C       -3.040955    0.708633   -0.355222
H       -3.636156    0.728465    1.712925
H       -1.966143    1.221554    1.480870
H       -2.466166    1.251927   -1.120261
H       -4.064908    0.685763   -0.722157
C       -3.397459    2.782696    1.051632
H       -2.728801    3.390080    0.431388
H       -4.416008    2.901777    0.667412
H       -3.370218    3.182761    2.070436
C       -2.379196   -2.322497   -0.240686
C       -3.447201   -1.454499   -0.529109
H       -2.301686   -2.767458    0.749687
H       -1.899696   -2.871233   -1.048739
H       -4.203725   -1.285044    0.230302
H       -3.783729   -1.349948   -1.556179

35
Ni-D-c_124, G=-1471.988958 a.u., freq(imag)=i310.56
C       -4.341717   -0.829652   -0.691732
C       -4.758660    0.525352   -0.621741
C       -3.992173    1.616199   -0.289984
C       -3.093636   -1.375277   -0.503940
C       -2.618874    1.642209    0.068985
C       -1.830727   -0.769435   -0.181621
C       -1.683165    0.628194    0.142173
H       -5.122017   -1.542210   -0.947703
H       -5.804778    0.712106   -0.850278
H       -4.488322    2.582944   -0.283593
H       -3.033783   -2.452423   -0.637717
H       -2.244944    2.631145    0.323600
S       -0.497015   -1.842014   -0.193441
S       -0.039850    1.170504    0.682577
C       -0.209764    0.943397    2.504500
H       -0.464640   -0.091177    2.739890
H        0.761307    1.194236    2.938079
H       -0.965792    1.632105    2.886425
Ni       1.369299   -0.637650    0.136756
C        2.923439    1.263110   -1.274197
C        3.052018    0.659141    0.121177
H        3.450835    0.626009   -1.995584
H        1.877052    1.292693   -1.606095
H        2.561484    1.243368    0.908681
H        4.097759    0.622434    0.421675
C        3.507807    2.686842   -1.330441
H        2.974372    3.364352   -0.654036
H        4.565954    2.690914   -1.046267
H        3.430054    3.093135   -2.344478
C        2.354349   -2.325877   -0.058360
C        3.432603   -1.440793    0.165146
H        2.190484   -2.718770   -1.060141
H        2.013961   -2.960725    0.757846
H        4.114136   -1.246612   -0.656613
H        3.887355   -1.415607    1.151159

29
Ni-D-c_125, G=-1455.656110 a.u., freq(imag)=i367.78
C        3.532536   -0.871301    0.409361
C        2.225005   -0.469351    0.160370
C        1.843251    0.829853   -0.196069
C        2.904035    1.758589   -0.297237
C        4.223063    1.390522   -0.056247
C        4.548823    0.076307    0.298422
H        3.749079   -1.899421    0.681890
H        2.662964    2.781078   -0.571422
H        5.008116    2.136660   -0.145655
H        5.578743   -0.210970    0.486340
S        0.180847    1.311103   -0.501118
Cl       0.936254   -1.705674    0.308286
Ni      -1.026056   -0.622861   -0.188439
C       -3.060014    1.217981    0.851621
C       -2.853138    0.518997   -0.489541
H       -3.654172    0.575008    1.516496
H       -2.099861    1.386320    1.348333
H       -2.216520    1.071544   -1.184825
H       -3.806465    0.413308   -1.008732
C       -3.781929    2.565143    0.676371
H       -3.190214    3.249540    0.058389
H       -4.760131    2.435782    0.196453
H       -3.944904    3.046283    1.647676
C       -1.972415   -2.320955    0.023396
C       -3.059149   -1.513572   -0.412250
H       -1.931563   -2.629728    1.067659
H       -1.520624   -3.011802   -0.687457
H       -3.877164   -1.350610    0.284061
H       -3.377997   -1.627344   -1.445077

33
Ni-D-c_126, G=-1433.543318 a.u., freq(imag)=i351.79
C        2.175277   -0.345047   -0.032692
C        1.790015    1.002974   -0.169352
C        2.826242    1.958398   -0.233031
C        4.162265    1.575488   -0.175493
C        4.521247    0.226911   -0.056591
C        3.517708   -0.736584    0.009848
H        2.562465    3.006742   -0.335889
H        4.936325    2.336800   -0.232922
H        5.565858   -0.067939   -0.025542
H        3.769790   -1.791120    0.089846
S        0.893048   -1.596321    0.083094
S        0.100761    1.485291   -0.267282
C        0.784355   -1.783894    1.911800
H        0.563427   -0.818240    2.369533
H       -0.014790   -2.497019    2.127182
H        1.735529   -2.173900    2.280926
Ni      -1.032993   -0.508498   -0.357577
C       -3.176150    1.103572    0.863677
C       -2.863846    0.664777   -0.564723
H       -3.745364    0.315648    1.378434
H       -2.251038    1.245695    1.431092
H       -2.228500    1.365186   -1.111129
H       -3.785175    0.601139   -1.144985
C       -3.991031    2.408502    0.892906
H       -3.432443    3.229530    0.429727
H       -4.939459    2.298941    0.352099
H       -4.223737    2.700324    1.923918
C       -1.921533   -2.259228   -0.517764
C       -2.996542   -1.398745   -0.861693
H       -1.946323   -2.768326    0.445881
H       -1.406821   -2.796930   -1.311527
H       -3.852857   -1.361900   -0.194525
H       -3.252075   -1.312966   -1.914307

33
Ni-D-c_127, G=-1495.312002 a.u., freq(imag)=i314.41
C       -3.499633    1.050473    0.075194
C       -2.210422    0.544840    0.178788
C       -1.879993   -0.758236   -0.207306
C       -2.894096   -1.570645   -0.729132
C       -4.197425   -1.083499   -0.842216
C       -4.498073    0.218336   -0.439796
H       -3.721910    2.066513    0.383011
H       -2.654153   -2.580220   -1.047861
H       -4.975049   -1.721413   -1.249616
H       -5.510351    0.599415   -0.530109
S       -0.209192   -1.389636   -0.061123
C       -0.214589   -1.980105    1.684200
H       -0.978183   -2.753016    1.789406
H        0.768605   -2.415392    1.876197
H       -0.402915   -1.156497    2.374951
Cl      -0.937869    1.608531    0.828392
Ni       1.060817    0.705296   -0.089710
C        3.351534   -0.978156    0.302768
C        2.776875   -0.220347   -0.888863
H        4.110012   -0.359341    0.797900
H        2.587474   -1.180652    1.063393
H        2.023430   -0.765738   -1.468894
H        3.564912    0.012133   -1.603018
C        3.990579   -2.306852   -0.144101
H        3.253900   -2.970785   -0.610205
H        4.793332   -2.133674   -0.868969
H        4.421997   -2.829485    0.715917
C        1.815550    2.497619   -0.032663
C        2.871240    1.867314   -0.728037
H        1.948076    2.750790    1.019960
H        1.124081    3.128176   -0.589476
H        3.820987    1.731789   -0.219728
H        2.944461    2.033801   -1.798690

35
Ni-D-c_128, G=-764.246860 a.u., freq(imag)=i329.12
C        3.239160    0.982501    0.197296
C        2.182261   -1.280624    0.430680
C        2.697030    2.176251   -0.132352
C        0.975948    0.684519   -0.142685
H        3.152872    3.148381   -0.240228
N        1.326843    1.974738   -0.333647
N        2.174228    0.083836    0.184290
C        0.424269    3.066035   -0.717282
H        0.981926    4.002819   -0.688465
H        0.048809    2.909233   -1.731101
H       -0.408069    3.128824   -0.016190
H        3.130729   -1.725409    0.729605
H        4.252770    0.696713    0.432365
N        1.085665   -1.921540    0.298120
C        1.093285   -3.355721    0.592941
H        0.398683   -3.558635    1.412394
H        0.758579   -3.911394   -0.285949
H        2.091688   -3.705000    0.877261
Ni      -0.468385   -0.751385   -0.232599
C       -2.261728    1.078797    1.013401
C       -2.090710    0.638481   -0.440763
H       -2.745951    0.278607    1.588832
H       -1.286571    1.239606    1.490053
H       -1.416418    1.255699   -1.032913
H       -3.047417    0.704164   -0.956354
C       -3.119087    2.352824    1.136302
H       -2.679590    3.196154    0.589993
H       -4.125405    2.190345    0.734290
H       -3.220711    2.650813    2.185233
C       -1.581525   -2.337923   -0.515842
C       -2.550949   -1.375769   -0.857672
H       -1.689396   -2.878504    0.422776
H       -1.073303   -2.873883   -1.316322
H       -3.404976   -1.250777   -0.199659
H       -2.758354   -1.194444   -1.908343

31
Ni-D-c_129, G=-744.837464 a.u., freq(imag)=i350.74
C        3.432401   -0.003773    0.227821
C        1.859781   -1.952472    0.461869
C        3.177038    1.280281   -0.094026
C        1.144542    0.239219   -0.107436
H        3.842648    2.123552   -0.202386
N        1.790111    1.401580   -0.290237
N        2.183251   -0.636850    0.216606
C        1.176122    2.679691   -0.661256
H        1.456424    3.442984    0.068904
H        1.521666    2.979628   -1.654232
H        0.095331    2.568998   -0.667957
O        0.690658   -2.316531    0.377515
H        2.673235   -2.634363    0.727095
H        4.353550   -0.517323    0.457570
Ni      -0.603953   -0.855014   -0.131465
C       -2.057500    1.409145    0.850583
C       -2.012970    0.707276   -0.507710
H       -2.707911    0.846470    1.532412
H       -1.067408    1.416897    1.322903
H       -1.230405    1.051700   -1.190326
H       -2.939936    0.895962   -1.047248
C       -2.594378    2.848150    0.738598
H       -1.976278    3.467258    0.077224
H       -3.614469    2.857381    0.338879
H       -2.615207    3.328866    1.722227
C       -1.963481   -2.226244   -0.143111
C       -2.813187   -1.178653   -0.566733
H       -2.031153   -2.593625    0.880876
H       -1.598306   -2.946390   -0.874758
H       -3.592509   -0.841857    0.111040
H       -3.087588   -1.142335   -1.617502

31
Ni-D-c_130, G=-1067.797482 a.u., freq(imag)=i323.53
C        3.319818    0.722316    0.237008
C        2.251505   -1.488280    0.541933
C        2.825586    1.904593   -0.175940
C        1.040657    0.475179   -0.157233
H        3.313051    2.855544   -0.327446
N        1.451487    1.733293   -0.409755
N        2.227582   -0.155004    0.242154
C        0.617706    2.845328   -0.885293
H       -0.179336    3.052625   -0.171266
H        1.247928    3.730067   -0.979344
H        0.196235    2.608666   -1.864098
H        3.212660   -1.888662    0.857998
H        4.316494    0.417450    0.516181
S        0.904843   -2.418386    0.416649
Ni      -0.569547   -0.774896   -0.221584
C       -2.124112    1.261512    1.016346
C       -2.052924    0.755863   -0.424313
H       -2.651810    0.528707    1.640753
H       -1.120679    1.352981    1.451096
H       -1.343803    1.274361   -1.067394
H       -3.017863    0.888903   -0.909573
C       -2.864153    2.609216    1.121014
H       -2.378038    3.392120    0.526364
H       -3.896155    2.519510    0.764254
H       -2.896843    2.950895    2.160892
C       -1.839424   -2.285492   -0.417732
C       -2.714151   -1.232388   -0.748082
H       -1.961433   -2.790486    0.539543
H       -1.423226   -2.894720   -1.219286
H       -3.519885   -1.002601   -0.058543
H       -2.944007   -1.059172   -1.795206

34
Ni-D-c_131, G=-747.046005 a.u., freq(imag)=i266.30
C        1.954155    0.953997   -0.000101
C        3.282912    1.297251    0.238514
C        4.199984    0.285963    0.530108
C        3.744853   -1.028049    0.569528
C        2.396245   -1.291207    0.314062
N        1.506304   -0.329126    0.031081
H        5.241694    0.522367    0.721752
H        3.586895    2.338340    0.197220
H        4.414180   -1.852000    0.791936
H        2.029012   -2.308791    0.336275
C        0.933801    1.952857   -0.301827
H        1.232060    3.000968   -0.379770
N       -0.279179    1.574725   -0.471050
C       -1.270482    2.597516   -0.800377
H       -1.679070    2.399700   -1.796874
H       -2.092994    2.557835   -0.081426
H       -0.834881    3.602041   -0.790265
Ni      -0.472556   -0.480238   -0.311285
C       -2.828831    0.037139    1.125916
C       -2.561620   -0.331534   -0.332440
H       -2.814403   -0.871914    1.741247
H       -2.038819    0.685236    1.527305
H       -2.469636    0.513053   -1.017147
H       -3.394578   -0.913641   -0.722905
C       -4.194665    0.730049    1.298910
H       -4.253057    1.661732    0.724091
H       -5.010389    0.080978    0.961927
H       -4.370655    0.973708    2.351890
C       -0.364462   -2.438734   -0.392012
C       -1.731411   -2.304389   -0.670139
H       -0.068697   -2.815035    0.586236
H        0.327447   -2.623574   -1.212475
H       -2.449229   -2.631195    0.074436
H       -2.076067   -2.357498   -1.698548

32
Ni-D-c_132, G=-708.540624 a.u., freq(imag)=i316.82
C        1.987038    0.987741    0.068993
C        2.574410    2.266780    0.021790
C        1.543660    3.146640   -0.323372
C        0.380457    2.363234   -0.468776
N        0.640389    1.063022   -0.232825
H        3.613013    2.507582    0.212739
H        1.611075    4.219138   -0.454485
H       -0.615320    2.705743   -0.725991
C        2.467043   -0.309002    0.340062
H        3.515617   -0.477632    0.599271
N        1.634102   -1.316196    0.278894
C        2.129770   -2.650565    0.567940
H        3.196025   -2.631573    0.829219
H        1.579799   -3.095870    1.405472
H        2.002333   -3.310731   -0.298366
Ni      -0.195421   -0.740616   -0.201962
C       -2.465777    0.732082    0.844366
C       -2.107813    0.165349   -0.528725
H       -2.886291   -0.065505    1.474000
H       -1.567013    1.089396    1.356649
H       -1.567522    0.864365   -1.169457
H       -3.021585   -0.074510   -1.074181
C       -3.489674    1.877336    0.752186
H       -3.094944    2.716739    0.167593
H       -4.417696    1.544065    0.270929
H       -3.745202    2.256655    1.748755
C       -0.827281   -2.592981   -0.207463
C       -2.011595   -1.941016   -0.611297
H       -0.757568   -2.989333    0.804193
H       -0.230263   -3.110088   -0.955848
H       -2.858168   -1.929947    0.069221
H       -2.287364   -1.982619   -1.661465

30
Ni-D-c_133, G=-727.629881 a.u., freq(imag)=i310.72
C        2.037520   -0.730453    0.162345
C        3.395428   -0.424702    0.202536
C        3.792931    0.879850   -0.107204
C        2.812355    1.808801   -0.439520
C        1.466460    1.413213   -0.454376
N        1.074450    0.172958   -0.161396
H        4.841577    1.158374   -0.088336
H        4.119736   -1.188776    0.468016
H        3.069661    2.833275   -0.686908
H        0.687396    2.125077   -0.708575
C        1.507014   -2.061125    0.461747
H        2.183363   -2.877514    0.743424
O        0.291110   -2.269832    0.396604
Ni      -0.830448   -0.747511   -0.115490
C       -1.836669    1.745634    0.785971
C       -1.913712    0.987681   -0.540572
H       -2.660058    1.420270    1.434067
H       -0.914295    1.511151    1.331770
H       -1.081429    1.162624   -1.235496
H       -2.793274    1.308573   -1.096799
C       -1.939701    3.268632    0.581877
H       -1.122703    3.654457   -0.039885
H       -2.882284    3.537954    0.092864
H       -1.899925    3.787767    1.544994
C       -2.366120   -1.908608   -0.043440
C       -3.038302   -0.756366   -0.512177
H       -2.473601   -2.209097    0.998636
H       -2.131373   -2.712061   -0.740589
H       -3.733743   -0.253704    0.153693
H       -3.309750   -0.715460   -1.563346

32
Ni-D-c_134, G=-728.774803 a.u., freq(imag)=i319.72
C        1.249283    1.919505   -0.210634
H        1.572764    2.960962   -0.262844
N        0.026811    1.566025   -0.423461
C       -0.933634    2.612659   -0.767974
H       -1.324750    2.434023   -1.775528
H       -1.773420    2.588694   -0.067743
H       -0.478459    3.608309   -0.740754
C        2.232500    0.925755    0.098208
C        3.566070    0.897818    0.395528
O        1.737181   -0.370589    0.105275
C        3.917411   -0.473388    0.599332
H        4.222220    1.754695    0.463201
C        2.787020   -1.205671    0.415368
H        4.893169   -0.863423    0.851652
H        2.559260   -2.258290    0.459300
Ni      -0.277151   -0.481085   -0.285714
C       -2.715906    0.060540    1.039375
C       -2.378339   -0.360110   -0.390367
H       -2.792872   -0.831351    1.674061
H       -1.916991    0.674265    1.474294
H       -2.168806    0.459560   -1.083322
H       -3.224343   -0.881674   -0.835877
C       -4.048418    0.831021    1.101039
H       -4.017875    1.746167    0.498569
H       -4.876343    0.216398    0.730759
H       -4.276482    1.116115    2.133149
C       -0.233099   -2.411806   -0.279071
C       -1.605224   -2.267786   -0.592786
H        0.040338   -2.755459    0.719071
H        0.460410   -2.669792   -1.080411
H       -2.335191   -2.593593    0.142031
H       -1.913504   -2.403916   -1.625707

34
Ni-D-c_135, G=-1033.633377 a.u., freq(imag)=i258.28
C       -2.077912    0.639650   -0.080552
C       -3.455820    0.566327   -0.337446
C       -4.040105   -0.656830   -0.647099
C       -3.233370   -1.794549   -0.698576
C       -1.881582   -1.666469   -0.395386
N       -1.307523   -0.491766   -0.073169
H       -5.104052   -0.721141   -0.852666
H       -4.046317    1.476081   -0.312616
H       -3.639026   -2.769515   -0.944707
H       -1.232882   -2.535125   -0.387659
C       -1.407641    1.909850    0.133549
H       -2.027201    2.778758    0.342495
C        0.804956    3.678379    0.418466
H        1.359032    3.633538    1.362991
H        1.476172    4.081628   -0.346021
H       -0.049572    4.349733    0.538993
P        0.263266    1.973464   -0.061764
Ni       0.617514   -0.415881    0.353242
C        2.502411   -1.006249   -1.261123
C        2.684153   -0.499024    0.167827
H        2.535755   -2.101823   -1.270127
H        1.524919   -0.717137   -1.689085
H        2.785758    0.584107    0.256188
H        3.572201   -0.939664    0.613735
C        3.597641   -0.437634   -2.187049
H        3.549069    0.655681   -2.232978
H        4.594380   -0.720684   -1.833420
H        3.473636   -0.825808   -3.202959
C        0.427831   -1.576680    1.907079
C        1.840599   -1.493917    1.839186
H       -0.055468   -2.512341    1.633647
H       -0.115810   -0.963971    2.624331
H        2.377841   -2.393807    1.556229
H        2.367877   -0.850577    2.538233

30
Ni-D-c_136, G=-1050.593664 a.u., freq(imag)=i244.34
C        2.089541   -0.579351    0.098146
C        3.429746   -0.173123    0.107233
C        3.744681    1.159355   -0.160258
C        2.698794    2.034492   -0.424059
C        1.382480    1.550353   -0.415856
N        1.058931    0.279601   -0.166495
H        4.775722    1.497806   -0.159739
H        4.206535   -0.899830    0.322028
H        2.876670    3.083432   -0.635696
H        0.565965    2.233043   -0.617605
C        1.747917   -1.954421    0.378550
H        2.558823   -2.647711    0.597557
S        0.201396   -2.500916    0.380069
Ni      -0.897152   -0.584865   -0.161991
C       -1.741620    1.941612    0.824931
C       -1.829116    1.237414   -0.528130
H       -2.559761    1.588456    1.465624
H       -0.816027    1.689663    1.356699
H       -1.016309    1.434092   -1.235505
H       -2.729763    1.554424   -1.050246
C       -1.854740    3.472702    0.685841
H       -1.041713    3.889951    0.079401
H       -2.799979    3.756028    0.210300
H       -1.816067    3.949993    1.670558
C       -2.514607   -1.750520   -0.147551
C       -3.098465   -0.548623   -0.566555
H       -2.658046   -2.087210    0.878321
H       -2.330234   -2.533227   -0.881408
H       -3.726920    0.002764    0.124632
H       -3.331164   -0.417351   -1.618555

28
Ni-D-c_137, G=-689.142211 a.u., freq(imag)=i354.88
C        2.271049   -0.216652    0.146418
C        3.382537    0.658481    0.071083
C        2.872518    1.885667   -0.336283
C        1.472421    1.709599   -0.492440
N        1.106639    0.457059   -0.204573
H        4.413909    0.409667    0.287559
H        3.421582    2.803255   -0.505127
H        0.745669    2.454482   -0.798727
C        2.088262   -1.563580    0.474181
H        2.928677   -2.203257    0.769225
O        0.931154   -2.089869    0.438339
Ni      -0.430128   -0.807448   -0.109077
C       -1.948308    1.505249    0.743698
C       -1.854254    0.724500   -0.567340
H       -2.696613    1.035490    1.397530
H       -0.997064    1.464039    1.284450
H       -1.048206    1.064539   -1.224485
H       -2.766798    0.868202   -1.147477
C       -2.341865    2.975018    0.516736
H       -1.599104    3.495615   -0.099432
H       -3.310149    3.053424    0.006997
H       -2.419131    3.511622    1.469571
C       -1.746382   -2.211572    0.012129
C       -2.591091   -1.183836   -0.482609
H       -1.811553   -2.505859    1.058768
H       -1.389175   -2.984726   -0.665773
H       -3.379967   -0.808290    0.164671
H       -2.873538   -1.227351   -1.531724

28
Ni-D-c_138, G=-1012.117124 a.u., freq(imag)=i325.89
C        2.242861    0.403157    0.079726
C        3.070573    1.563590   -0.012312
C        2.238926    2.604732   -0.373128
C        0.931491    2.047911   -0.488917
N        0.920037    0.742614   -0.221819
H        4.137695    1.594596    0.167661
H        2.503898    3.640871   -0.539084
H        0.025181    2.580532   -0.752462
C        2.539925   -0.908416    0.391457
H        3.563716   -1.191575    0.630011
S        1.340112   -2.106274    0.410350
Ni      -0.407912   -0.754186   -0.169215
C       -2.216910    1.298997    0.801027
C       -2.022753    0.599814   -0.543773
H       -2.839383    0.669509    1.452748
H       -1.259006    1.418112    1.317701
H       -1.315107    1.097303   -1.211187
H       -2.966571    0.591823   -1.090375
C       -2.894134    2.673376    0.654934
H       -2.289504    3.354906    0.044265
H       -3.876335    2.582665    0.174898
H       -3.040534    3.145030    1.633830
C       -1.498419   -2.388542   -0.103284
C       -2.470171   -1.455725   -0.533123
H       -1.522779   -2.748384    0.923810
H       -1.073558   -3.079752   -0.828153
H       -3.278296   -1.200496    0.146563
H       -2.758264   -1.469206   -1.580723

28
Ni-D-c_139, G=-709.374857 a.u., freq(imag)=i223.64
C        2.325650   -0.647865    0.146365
C        3.672780   -0.341564    0.137760
C        3.780299    1.005955   -0.284576
C        2.498713    1.438863   -0.506653
O        1.600659    0.456946   -0.252079
H        4.479439   -1.012041    0.403029
H        4.683407    1.585778   -0.410646
H        2.088554    2.382685   -0.834859
C        1.603173   -1.828644    0.467389
H        2.188103   -2.699234    0.787171
O        0.360361   -1.942381    0.410245
Ni      -0.939411   -0.648605   -0.105923
C       -1.705800    1.801709    0.750145
C       -1.877224    1.028816   -0.554868
H       -2.614876    1.699583    1.354036
H       -0.881822    1.396922    1.356424
H       -1.003224    1.073467   -1.242248
H       -2.721864    1.399520   -1.133569
C       -1.433007    3.294094    0.478328
H       -0.513164    3.435931   -0.100832
H       -2.256143    3.749946   -0.081706
H       -1.324104    3.836401    1.422697
C       -2.412884   -1.880488    0.010289
C       -3.075546   -0.719307   -0.460775
H       -2.493163   -2.165918    1.058384
H       -2.176630   -2.686253   -0.682897
H       -3.738175   -0.184403    0.214141
H       -3.357921   -0.677397   -1.509026

28
Ni-D-c_140, G=-1032.328175 a.u., freq(imag)=i316.81
C       -2.616754    1.286632    0.451930
C       -3.844668    0.702302    0.573530
C       -3.665295   -0.679366    0.307544
C       -2.326623   -0.877135    0.035853
O       -1.670858    0.353255    0.124042
H       -2.267609    2.301069    0.558982
H       -4.766515    1.207439    0.824916
H       -4.423644   -1.450809    0.314298
C       -1.537115   -1.999072   -0.278904
H       -2.052118   -2.955992   -0.352145
S        0.097875   -1.923062   -0.530654
Ni       0.392646    0.443724   -0.243045
C        2.867899   -0.287878    0.939553
C        2.502399    0.259078   -0.436877
H        3.100012    0.546419    1.613342
H        2.032335   -0.831001    1.397921
H        2.241642   -0.490472   -1.191124
H        3.347823    0.795668   -0.864432
C        4.087642   -1.225113    0.847086
H        3.878401   -2.093507    0.212999
H        4.957760   -0.703824    0.433171
H        4.356366   -1.592338    1.842738
C        0.410739    2.374773   -0.150753
C        1.775742    2.206531   -0.484892
H        0.157732    2.669545    0.868624
H       -0.278150    2.696816   -0.932708
H        2.520940    2.459018    0.263292
H        2.078006    2.396134   -1.510894

39
Ni-D-c_141, G=-879.335378 a.u., freq(imag)=i355.16
C        2.477659    1.505890   -0.035005
C        1.894764   -0.901644    0.181777
C        3.250443   -1.156741    0.409370
C        4.190515   -0.096188    0.415058
C        3.848477    1.221589    0.200041
C        1.693738    2.610481   -0.293931
C        0.275563    0.815744   -0.264584
H        3.583529   -2.172021    0.577197
H        5.233678   -0.344694    0.596165
H        4.579691    2.021063    0.202894
H        1.954251    3.651585   -0.397009
N        0.382438    2.164109   -0.425250
N        1.567773    0.441454   -0.028310
C       -0.709246    3.082890   -0.725961
H       -1.495577    3.006969    0.026697
H       -0.316628    4.101529   -0.720191
H       -1.130804    2.876336   -1.713666
N        0.835362   -1.716227    0.126069
C        1.150937   -3.118267    0.344571
H        0.249275   -3.727043    0.319296
H        1.839241   -3.509850   -0.422430
H        1.630092   -3.277378    1.323821
Ni      -0.875547   -0.823826   -0.261006
C       -2.915792    0.737946    1.097668
C       -2.732741    0.313077   -0.359578
H       -3.204296   -0.132460    1.704221
H       -1.961278    1.080907    1.513986
H       -2.185881    1.033061   -0.964081
H       -3.709623    0.237025   -0.839907
C       -3.988349    1.827999    1.275674
H       -3.743476    2.734688    0.708058
H       -4.967251    1.478678    0.924467
H       -4.092785    2.113211    2.329444
C       -1.780015   -2.569213   -0.402908
C       -2.882034   -1.746713   -0.704533
H       -1.746811   -3.063815    0.565418
H       -1.250961   -3.067113   -1.211970
H       -3.711714   -1.722853   -0.003438
H       -3.179883   -1.637165   -1.744324

43
Ni-D-c_142, G=-919.005668 a.u., freq(imag)=i331.05
C        2.416892    1.665302   -0.105288
C        1.959470   -0.721448    0.167133
C        3.294663   -0.955800    0.277549
C        4.234691    0.128083    0.191012
C        3.812700    1.414303    0.014417
C        1.605453    2.753767   -0.309913
C        0.217819    0.937099   -0.209055
H        3.662118   -1.960377    0.445475
H        5.292624   -0.094139    0.278100
H        4.509509    2.242705   -0.046454
H        1.849227    3.797886   -0.425236
N        0.304193    2.289186   -0.364012
N        1.528123    0.574982   -0.038249
C       -0.821540    3.200003   -0.591437
H       -1.592428    3.040410    0.162122
H       -0.457883    4.225059   -0.511086
H       -1.238325    3.050725   -1.590509
N        0.870187   -1.670827    0.291678
C        1.226745   -2.959281   -0.366580
H        2.116947   -3.404025    0.090900
H        0.402686   -3.660151   -0.248193
H        1.410867   -2.785737   -1.428101
C        0.605335   -1.913065    1.751301
H       -0.252543   -2.579941    1.850016
H        1.479923   -2.371975    2.227408
H        0.382017   -0.963936    2.241737
Ni      -0.932125   -0.703527   -0.343835
C       -3.008941    0.665223    1.070862
C       -2.795206    0.387397   -0.416647
H       -3.310352   -0.258854    1.582605
H       -2.070592    0.978931    1.544507
H       -2.260479    1.162183   -0.959912
H       -3.760409    0.313956   -0.915550
C       -4.096570    1.729577    1.311201
H       -3.844997    2.684669    0.834701
H       -5.061979    1.404756    0.907071
H       -4.226597    1.915117    2.382770
C       -1.759818   -2.431388   -0.777035
C       -2.892310   -1.633837   -1.020963
H       -1.767867   -3.087402    0.092628
H       -1.184979   -2.784750   -1.631688
H       -3.743157   -1.727239   -0.353494
H       -3.147632   -1.388117   -2.047692

35
Ni-D-c_143, G=-859.950923 a.u., freq(imag)=i388.89
C        2.666014    1.119274   -0.009882
C        1.827756   -1.218023    0.200882
C        3.133913   -1.628570    0.421497
C        4.188437   -0.676016    0.426743
C        3.995031    0.672692    0.219306
C        1.999604    2.303520   -0.253310
C        0.398529    0.666111   -0.225504
H        3.326418   -2.681845    0.585013
H        5.198518   -1.037995    0.602723
H        4.815117    1.380988    0.225084
H        2.363286    3.314551   -0.346015
N        0.647458    1.993729   -0.371983
N        1.649305    0.155055   -0.003418
C       -0.351621    3.004906   -0.689181
H       -0.076948    3.946284   -0.206050
H       -0.413562    3.165019   -1.771027
H       -1.323297    2.688782   -0.314737
O        0.747342   -1.916690    0.152888
Ni      -0.862786   -0.912228   -0.205376
C       -2.924677    0.766828    0.994531
C       -2.728166    0.191568   -0.409110
H       -3.303301   -0.017823    1.664533
H       -1.961141    1.074589    1.417150
H       -2.115196    0.815447   -1.062917
H       -3.692484    0.130823   -0.915776
C       -3.911350    1.947620    1.024056
H       -3.573663    2.775833    0.388264
H       -4.901499    1.642855    0.663369
H       -4.030640    2.337552    2.041883
C       -1.778489   -2.629481   -0.204582
C       -2.900677   -1.831985   -0.535924
H       -1.680318   -3.034930    0.800546
H       -1.264181   -3.186277   -0.984380
H       -3.716040   -1.769445    0.181434
H       -3.234966   -1.840671   -1.570981

43
Ni-D-c_144, G=-1205.650732 a.u., freq(imag)=i370.06
C        2.531762    1.696799    0.067081
C        1.974831   -0.683199    0.307066
C        3.261151   -0.932252    0.679642
C        4.219917    0.134503    0.777218
C        3.870106    1.419241    0.469612
C        1.814191    2.795943   -0.342415
C        0.359077    1.033465   -0.366014
H        3.571856   -1.949028    0.896397
H        5.233730   -0.096183    1.086312
H        4.586352    2.232041    0.520396
H        2.116593    3.822570   -0.477518
N        0.527212    2.364459   -0.601283
N        1.612859    0.632807    0.029355
C       -0.512098    3.264956   -1.105726
H       -0.979568    3.813453   -0.283014
H       -0.057861    3.975037   -1.799642
H       -1.262272    2.679416   -1.634847
C        1.181925   -3.049584   -1.193412
H        2.072175   -3.560074   -0.813124
H        0.402670   -3.794693   -1.382403
H        1.426879   -2.555071   -2.137577
C        0.361598   -2.761833    1.582624
H       -0.444652   -3.491541    1.459684
H        1.283210   -3.292311    1.842320
H        0.094858   -2.083890    2.397922
P        0.552360   -1.809548    0.015893
Ni      -1.057275   -0.359305   -0.470175
C       -3.345057    0.325840    1.327594
C       -2.731502    0.906567    0.058083
H       -4.183778   -0.340465    1.089383
H       -2.603438   -0.291768    1.853560
H       -1.940645    1.606333    0.320824
H       -3.448517    1.452253   -0.557035
C       -3.833904    1.433015    2.277830
H       -3.010633    2.086924    2.588757
H       -4.597222    2.056467    1.798798
H       -4.274838    0.998554    3.181409
C       -2.245078   -1.836670   -1.076405
C       -2.984332   -0.655958   -1.373688
H       -2.641814   -2.513677   -0.321894
H       -1.703545   -2.323442   -1.885001
H       -3.999985   -0.574408   -1.007481
H       -2.837269   -0.178603   -2.340761

35
Ni-D-c_145, G=-1182.925666 a.u., freq(imag)=i358.84
C        2.584612    1.306710   -0.053577
C        2.019796   -1.070400    0.247017
C        3.348385   -1.313281    0.514862
C        4.305073   -0.259257    0.509259
C        3.949815    1.035978    0.228307
C        1.835912    2.410045   -0.386888
C        0.370550    0.645396   -0.309257
H        3.655918   -2.331057    0.724601
H        5.342453   -0.496870    0.727904
H        4.670979    1.845304    0.212349
H        2.125136    3.438446   -0.533656
N        0.525862    1.984542   -0.534782
N        1.658249    0.248561   -0.020530
C       -0.524232    2.922075   -0.920739
H       -1.286692    2.993448   -0.143719
H       -0.072064    3.905581   -1.061316
H       -0.987178    2.613848   -1.860927
S        0.724179   -2.221155    0.184583
Ni      -0.989609   -0.832808   -0.274868
C       -2.788034    0.926196    1.157280
C       -2.744534    0.446424   -0.293992
H       -3.110438    0.101598    1.808693
H       -1.781513    1.192375    1.500983
H       -2.175846    1.092023   -0.959257
H       -3.754890    0.449200   -0.705688
C       -3.745730    2.112878    1.370350
H       -3.461057    2.980017    0.760663
H       -4.772893    1.844444    1.094118
H       -3.753543    2.432247    2.419433
C       -2.030908   -2.527699   -0.367242
C       -3.069059   -1.593434   -0.580107
H       -1.978568   -3.050820    0.584478
H       -1.619980   -3.063293   -1.219407
H       -3.837549   -1.507106    0.183454
H       -3.438750   -1.463821   -1.594199

39
Ni-D-c_146, G=-1222.583704 a.u., freq(imag)=i389.88
C        2.613035    1.477444   -0.003146
C        1.954240   -0.822693    0.500403
C        3.222344   -1.097128    0.909889
C        4.234343   -0.079068    0.857120
C        3.942296    1.179350    0.409875
C        1.938135    2.563451   -0.510397
C        0.408404    0.872665   -0.362489
H        3.467777   -2.087378    1.277195
H        5.239659   -0.324832    1.181366
H        4.697529    1.956070    0.362550
H        2.284444    3.558383   -0.742715
N        0.631983    2.166790   -0.718843
N        1.643831    0.456399    0.065154
C       -0.387337    3.063100   -1.268771
H       -0.818435    3.684131   -0.478262
H        0.072565    3.705811   -2.021940
H       -1.167615    2.465338   -1.737622
S        0.553877   -1.935365    0.489080
C        1.092102   -3.173986   -0.762719
H        1.980480   -3.688880   -0.393741
H        0.273795   -3.891218   -0.855326
H        1.289449   -2.695340   -1.722779
Ni      -1.029543   -0.504277   -0.333697
C       -3.468647    0.309837    1.282640
C       -2.726839    0.783640    0.038165
H       -4.338542   -0.301928    1.013069
H       -2.814448   -0.332128    1.887130
H       -1.900749    1.433416    0.325177
H       -3.351944    1.349469   -0.654419
C       -3.934206    1.499813    2.139918
H       -3.086308    2.104896    2.481634
H       -4.612074    2.152735    1.578635
H       -4.469192    1.144867    3.026979
C       -2.238519   -1.975021   -0.847098
C       -2.932502   -0.815429   -1.298377
H       -2.684811   -2.572759   -0.054726
H       -1.649906   -2.536126   -1.571845
H       -3.974189   -0.691458   -1.027400
H       -2.704095   -0.425657   -2.288986

34
Ni-D-c_147, G=-1227.468303 a.u., freq(imag)=i321.67
C        4.328268   -0.762661    0.347810
C        3.119561   -1.462244    0.360779
C        1.842497   -0.946044    0.156106
C        4.580913    0.598462    0.134805
C        1.428050    0.355268   -0.106476
C        3.673735    1.623701   -0.123918
C        2.282003    1.545407   -0.235175
H        5.206479   -1.376163    0.532651
H        3.181262   -2.529375    0.551372
H        5.626052    0.892064    0.177541
H        4.098299    2.616405   -0.257802
C        0.116375    2.044736   -0.516423
H       -0.817639    2.563958   -0.686111
C        1.385543    2.601635   -0.497906
H        1.640776    3.640842   -0.653722
N        0.125072    0.697587   -0.283859
Cl       0.513250   -2.119735    0.239562
Ni      -1.324359   -0.714139   -0.197269
C       -2.982726    1.326483    0.934098
C       -2.920784    0.653058   -0.435970
H       -3.605372    0.723612    1.607392
H       -1.992153    1.377993    1.399684
H       -2.228717    1.101633   -1.155580
H       -3.893445    0.713783   -0.922034
C       -3.583205    2.741703    0.840196
H       -2.983335    3.397397    0.197927
H       -4.599131    2.714614    0.430682
H       -3.632699    3.201830    1.832464
C       -2.467264   -2.283887   -0.116128
C       -3.459687   -1.339577   -0.473430
H       -2.450100   -2.668163    0.904088
H       -2.100920   -2.966661   -0.882926
H       -4.227266   -1.101719    0.257079
H       -3.800468   -1.330032   -1.504901

34
Ni-D-c_148, G=-1227.501853 a.u., freq(imag)=i297.43
C        3.168087   -1.601985    0.367098
C        1.898672   -1.110267    0.182319
C        1.622404    0.256337   -0.052078
C        2.747778    1.141659   -0.087852
C        4.058551    0.630864    0.101613
C        4.265404   -0.711029    0.323528
H        3.325823   -2.660571    0.544477
C        2.496586    2.516777   -0.313983
H        4.896084    1.321068    0.068578
H        5.267837   -1.099737    0.468355
C        1.202189    2.945352   -0.485182
C        0.159505    2.000420   -0.435954
H        3.329615    3.213173   -0.347464
H        0.964223    3.988988   -0.657854
H       -0.859471    2.343705   -0.568071
N        0.330378    0.697725   -0.233089
Cl       0.522990   -2.212311    0.238919
Ni      -1.225879   -0.739376   -0.201714
C       -2.868616    1.278867    0.942626
C       -2.787427    0.627740   -0.437801
H       -3.492135    0.655763    1.596212
H       -1.885469    1.330742    1.424469
H       -2.101570    1.085470   -1.158895
H       -3.759256    0.683428   -0.925659
C       -3.485280    2.689125    0.872561
H       -2.886991    3.367296    0.252442
H       -4.495416    2.657854    0.449578
H       -3.553067    3.125541    1.874356
C       -2.370139   -2.333736   -0.175189
C       -3.357049   -1.391674   -0.524177
H       -2.354122   -2.732535    0.838879
H       -1.976768   -2.989568   -0.950982
H       -4.123781   -1.148676    0.204917
H       -3.678394   -1.344903   -1.560525

34
Ni-D-c_149, G=-867.107011 a.u., freq(imag)=i337.40
C        4.189232   -1.059703    0.407025
C        2.931800   -1.667931    0.396202
C        1.725548   -1.028931    0.166818
C        4.547950    0.281705    0.200428
C        1.424362    0.295474   -0.098973
C        3.739254    1.384476   -0.074829
C        2.346656    1.422983   -0.214263
H        5.017486   -1.734463    0.606883
H        2.877068   -2.736427    0.582489
H        5.612671    0.487991    0.264709
H        4.253529    2.335308   -0.197199
C        0.211027    2.043618   -0.530389
H       -0.694017    2.608320   -0.717780
C        1.513259    2.528212   -0.493059
H        1.827690    3.551192   -0.647712
N        0.144738    0.700194   -0.293953
F        0.600797   -1.831667    0.202559
Ni      -1.225708   -0.769324   -0.187291
C       -3.062615    1.108985    0.928846
C       -2.963514    0.421699   -0.432767
H       -3.681938    0.500656    1.599885
H       -2.079268    1.189225    1.406473
H       -2.286676    0.904756   -1.148007
H       -3.932925    0.433116   -0.930306
C       -3.688092    2.509946    0.803216
H       -3.088405    3.165854    0.161110
H       -4.696302    2.457699    0.377345
H       -3.763027    2.983949    1.787209
C       -2.222859   -2.387170   -0.063046
C       -3.316133   -1.554292   -0.435953
H       -2.156940   -2.742914    0.966662
H       -1.788779   -3.049003   -0.814708
H       -4.111419   -1.404979    0.289739
H       -3.664504   -1.620002   -1.463541

34
Ni-D-c_150, G=-867.140755 a.u., freq(imag)=i329.41
C        2.942858   -1.844454    0.417174
C        1.746402   -1.226823    0.195492
C        1.597468    0.150164   -0.042414
C        2.780653    0.945920   -0.050018
C        4.034585    0.318246    0.179192
C        4.111158   -1.039177    0.406242
H        2.989991   -2.913339    0.594907
C        2.614166    2.332989   -0.291224
H        4.934478    0.925498    0.172729
H        5.072489   -1.510691    0.580350
C        1.349700    2.837306   -0.501317
C        0.242193    1.963899   -0.473421
H        3.484449    2.982848   -0.308043
H        1.186640    3.892840   -0.688542
H       -0.757032    2.356215   -0.635637
N        0.340954    0.658596   -0.253103
F        0.567412   -1.953848    0.192538
Ni      -1.118281   -0.806652   -0.193235
C       -2.903898    1.094361    0.942668
C       -2.803367    0.433066   -0.432740
H       -3.522030    0.469241    1.599049
H       -1.922448    1.164449    1.426484
H       -2.117775    0.912867   -1.142926
H       -3.769146    0.473855   -0.935506
C       -3.535299    2.495775    0.852253
H       -2.941228    3.171714    0.225748
H       -4.543653    2.448520    0.426366
H       -3.611526    2.944520    1.847866
C       -2.159597   -2.408928   -0.121770
C       -3.226213   -1.546535   -0.487649
H       -2.105775   -2.783278    0.901553
H       -1.720954   -3.056477   -0.882302
H       -4.021820   -1.381634    0.233899
H       -3.561036   -1.571282   -1.521336

36
Ni-D-c_151, G=-823.197363 a.u., freq(imag)=i266.48
C        2.382841    2.189924   -0.235134
C        1.308717    1.194008   -0.223117
C        3.660715    1.798632    0.030909
C        1.734418   -0.156461    0.066194
C        3.085551   -0.554912    0.344795
C        4.042265    0.419900    0.324109
C        2.997125   -1.992311    0.556511
H        3.807068   -2.668280    0.792575
C        1.682944   -2.316449    0.390992
H        4.450895    2.543156    0.027353
H        5.089868    0.204292    0.516242
H        1.211962   -3.286093    0.464525
N        0.902510   -1.172247    0.081106
H        2.171344    3.231072   -0.444733
C       -0.558440    2.596203   -0.789930
H       -0.906318    2.547546   -1.829554
H       -1.433385    2.780612   -0.160125
H        0.128991    3.438734   -0.692124
N        0.026839    1.315017   -0.431523
Ni      -0.932303   -0.629079   -0.270610
C       -2.975620    0.713358    1.066969
C       -2.822675    0.219249   -0.371355
H       -3.312240   -0.115525    1.702831
H       -2.013915    1.041550    1.483850
H       -2.402376    0.946276   -1.072478
H       -3.797996   -0.034725   -0.782429
C       -3.997309    1.862623    1.173147
H       -3.698465    2.731462    0.574974
H       -4.984427    1.543050    0.821578
H       -4.098887    2.190086    2.213055
C       -1.471439   -2.509967   -0.324296
C       -2.715204   -1.922682   -0.612117
H       -1.297256   -2.929208    0.665490
H       -0.879121   -2.932785   -1.133888
H       -3.498252   -1.965210    0.137653
H       -3.061790   -1.897872   -1.640876

38
Ni-D-c_152, G=-862.123174 a.u., freq(imag)=i299.84
C        4.134344   -0.698325    0.337914
C        2.935942   -1.378054    0.328924
C        1.598059   -0.886682    0.126350
C        4.456763    0.673290    0.159019
C        1.339210    0.503078   -0.117101
C        3.592683    1.715895   -0.085249
C        2.188237    1.651757   -0.211275
H        5.000984   -1.334715    0.515128
H        5.514582    0.916788    0.223106
H        4.033679    2.705858   -0.195507
C        0.028528    2.213011   -0.506345
H       -0.901717    2.741495   -0.670129
C        1.303752    2.741105   -0.463628
H        1.584401    3.778576   -0.592835
N        0.045656    0.857144   -0.296943
N        0.510839   -1.661597    0.147860
C        0.695827   -3.079995    0.423323
H        1.286218   -3.581428   -0.359057
H        1.205192   -3.247622    1.383646
H       -0.266419   -3.583533    0.477727
H        3.023375   -2.445358    0.495193
Ni      -1.173499   -0.690710   -0.224411
C       -2.984830    1.246482    0.956027
C       -2.833217    0.645776   -0.440775
H       -3.523894    0.539048    1.602867
H       -2.004089    1.396582    1.418766
H       -2.197276    1.225919   -1.110688
H       -3.807740    0.621439   -0.930733
C       -3.752603    2.580448    0.940835
H       -3.230220    3.334052    0.339234
H       -4.756997    2.456334    0.517043
H       -3.863045    2.982461    1.955075
C       -2.224352   -2.349128   -0.221479
C       -3.239647   -1.442454   -0.570837
H       -2.208473   -2.760047    0.786362
H       -1.776432   -2.966990   -0.996577
H       -4.031659   -1.241777    0.144557
H       -3.550147   -1.383264   -1.610308

38
Ni-D-c_153, G=-862.139773 a.u., freq(imag)=i263.73
C        2.989698   -1.511252    0.273628
C        1.670640   -1.019719    0.162586
C        1.532184    0.400017   -0.042582
C        2.669801    1.266374   -0.084076
C        3.968814    0.717726    0.043998
C        4.097358   -0.648803    0.213297
H        3.163589   -2.572041    0.404918
C        2.415279    2.648122   -0.254095
H        4.835300    1.370732    0.002875
H        5.091182   -1.082046    0.304863
C        1.118386    3.099764   -0.362732
C        0.064179    2.170502   -0.317651
H        3.252273    3.341386   -0.291959
H        0.892336    4.154634   -0.482843
H       -0.958732    2.518954   -0.397614
N        0.254511    0.861184   -0.174930
N        0.525691   -1.732674    0.249316
C        0.702462   -3.144704    0.530124
H        1.334981   -3.297431    1.418928
H       -0.251728   -3.629204    0.732629
H        1.182228   -3.689514   -0.302572
Ni      -1.070067   -0.721323   -0.199774
C       -2.949878    1.158663    0.911790
C       -2.693819    0.604928   -0.490645
H       -3.510773    0.414158    1.494962
H       -2.008371    1.310827    1.451440
H       -2.041964    1.216821   -1.117009
H       -3.638341    0.575181   -1.036054
C       -3.751081    2.473367    0.899297
H       -3.214521    3.265859    0.362937
H       -4.720917    2.340159    0.404284
H       -3.939828    2.830439    1.918805
C       -2.093587   -2.408108   -0.325682
C       -3.081562   -1.510758   -0.743063
H       -2.150464   -2.825923    0.676482
H       -1.548107   -2.993070   -1.060661
H       -3.930179   -1.323033   -0.092693
H       -3.290738   -1.406138   -1.803893

42
Ni-D-c_154, G=-901.781134 a.u., freq(imag)=i276.65
C        4.179022   -0.523060    0.335561
C        2.963387   -1.210054    0.354193
C        1.668266   -0.729380    0.125593
C        4.458410    0.829131    0.098501
C        1.323808    0.589765   -0.147316
C        3.565182    1.861455   -0.171323
C        2.173595    1.782574   -0.277053
H        5.049068   -1.141640    0.542679
H        3.050619   -2.267131    0.582577
H        5.508344    1.105720    0.139808
H        3.995970    2.850257   -0.314328
N        0.022612    0.933124   -0.325676
C        0.004117    2.276985   -0.553826
H       -0.929995    2.797690   -0.718112
N        0.518835   -1.653878    0.210184
C        0.742203   -2.838580   -0.671550
H        0.812006   -2.507172   -1.709603
H        1.653336   -3.383143   -0.403553
H       -0.098732   -3.521324   -0.564681
C        0.367105   -2.096423    1.633541
H        0.203760   -1.222165    2.266837
H       -0.493214   -2.761514    1.708785
H        1.257758   -2.632921    1.981697
C        1.275212    2.835821   -0.537662
H        1.526351    3.875946   -0.694299
Ni      -1.254121   -0.582944   -0.284896
C       -2.955015    1.354866    0.985412
C       -2.876582    0.784612   -0.429545
H       -3.491599    0.648698    1.633304
H       -1.958154    1.474942    1.423496
H       -2.266832    1.351107   -1.135560
H       -3.872660    0.777376   -0.869030
C       -3.693303    2.706871    1.013800
H       -3.179840    3.460399    0.404873
H       -4.714905    2.609122    0.629701
H       -3.754212    3.090415    2.037874
C       -2.326308   -2.225151   -0.418079
C       -3.357387   -1.303100   -0.650948
H       -2.303060   -2.755135    0.532826
H       -1.928596   -2.766458   -1.274179
H       -4.106174   -1.138833    0.117402
H       -3.704243   -1.154509   -1.668774

42
Ni-D-c_155, G=-901.816827 a.u., freq(imag)=i247.79
C        3.045261   -1.327553    0.039234
C        1.751347   -0.852291    0.118278
C        1.508194    0.536161   -0.040422
C        2.605420    1.435782   -0.194180
C        3.922095    0.913114   -0.272368
C        4.129611   -0.442374   -0.176952
H        3.261461   -2.382929    0.151386
C        2.315198    2.820484   -0.259608
H        4.754878    1.596423   -0.409100
H        5.133498   -0.849116   -0.243497
C        1.007954    3.240094   -0.172407
C       -0.014723    2.275727   -0.076569
H        3.127459    3.533355   -0.370424
H        0.744415    4.291648   -0.198033
H       -1.047848    2.601279   -0.047157
N        0.204735    0.966275   -0.036425
N        0.584585   -1.675685    0.438797
C        0.782809   -3.088352    0.018587
H        1.615697   -3.547314    0.561736
H       -0.112372   -3.662826    0.248186
H        0.981037   -3.130284   -1.053923
C        0.369637   -1.654974    1.925999
H       -0.527240   -2.231486    2.163282
H        1.231691   -2.097718    2.440137
H        0.237976   -0.627294    2.266593
Ni      -1.087452   -0.628781   -0.278470
C       -3.088171    1.091883    0.797278
C       -2.698465    0.672457   -0.620152
H       -3.691001    0.296877    1.256089
H       -2.207025    1.208865    1.440005
H       -2.009890    1.336085   -1.147031
H       -3.589336    0.652947   -1.245964
C       -3.908510    2.396526    0.809874
H       -3.342825    3.237336    0.390507
H       -4.826352    2.290325    0.221066
H       -4.193359    2.662595    1.833304
C       -2.028632   -2.315345   -0.689057
C       -3.027594   -1.433973   -1.107218
H       -2.167209   -2.863016    0.242041
H       -1.407733   -2.795177   -1.441792
H       -3.929191   -1.330322   -0.512873
H       -3.141903   -1.222708   -2.165871

32
Ni-D-c_156, G=-803.788715 a.u., freq(imag)=i197.08
C        2.196508    2.310838   -0.363392
C        1.167553    1.266611   -0.277285
C        3.498001    1.962989   -0.164986
C        1.657360   -0.059159    0.013482
C        3.023077   -0.414276    0.220425
C        3.943123    0.592395    0.131419
C        2.975349   -1.853006    0.476762
H        3.810604   -2.507957    0.684179
C        1.658244   -2.208797    0.402880
H        4.267625    2.726579   -0.225110
H        5.006786    0.419947    0.272036
H        1.212379   -3.184168    0.534400
N        0.839505   -1.088493    0.112971
H        1.896487    3.330164   -0.581055
O       -0.063938    1.406836   -0.424808
Ni      -1.010488   -0.572014   -0.192695
C       -2.883510    1.159656    0.840761
C       -2.748447    0.435703   -0.492856
H       -3.473363    0.547210    1.534148
H       -1.907040    1.323808    1.315347
H       -2.188284    0.988128   -1.259488
H       -3.722946    0.204071   -0.916656
C       -3.569592    2.528128    0.651267
H       -2.976445    3.179458    0.000939
H       -4.563590    2.413351    0.205657
H       -3.687414    3.028105    1.618292
C       -1.641962   -2.422832   -0.063527
C       -2.840139   -1.783258   -0.412755
H       -1.473186   -2.726755    0.968797
H       -1.085451   -2.968307   -0.823568
H       -3.608680   -1.640912    0.339845
H       -3.192223   -1.841517   -1.437805

34
Ni-D-c_157, G=-842.736581 a.u., freq(imag)=i354.46
C        4.065751   -1.097473    0.431974
C        2.818693   -1.683852    0.402180
C        1.549824   -1.071742    0.155686
C        4.482351    0.247269    0.235740
C        1.389931    0.317512   -0.106410
C        3.713738    1.357402   -0.046044
C        2.312187    1.411041   -0.205091
H        4.882128   -1.786888    0.643176
H        2.760887   -2.753690    0.586585
H        5.553714    0.413616    0.320666
H        4.243622    2.302189   -0.159669
C        0.190904    2.084752   -0.554058
H       -0.705262    2.660967   -0.752825
C        1.500476    2.541708   -0.496225
H        1.840969    3.558741   -0.643160
O        0.481101   -1.793753    0.165883
N        0.118079    0.742152   -0.318591
Ni      -1.128981   -0.803547   -0.188803
C       -2.996744    1.118143    0.919807
C       -2.862067    0.431111   -0.439326
H       -3.575463    0.476080    1.598854
H       -2.013440    1.247443    1.384359
H       -2.201014    0.958496   -1.133977
H       -3.831834    0.413742   -0.938840
C       -3.695508    2.484722    0.815878
H       -3.130310    3.174157    0.177193
H       -4.700933    2.385526    0.388241
H       -3.794680    2.951157    1.803095
C       -2.127520   -2.449746   -0.052555
C       -3.196454   -1.590363   -0.416190
H       -2.040650   -2.796967    0.975819
H       -1.685232   -3.102708   -0.802319
H       -3.984095   -1.409533    0.311479
H       -3.555663   -1.640965   -1.441314

34
Ni-D-c_158, G=-842.755917 a.u., freq(imag)=i341.91
C        2.839815   -1.862298    0.419910
C        1.591953   -1.272205    0.184093
C        1.569958    0.144743   -0.043775
C        2.763424    0.928919   -0.033915
C        3.999946    0.284204    0.209040
C        4.012740   -1.083641    0.428879
H        2.883270   -2.932761    0.595461
C        2.609621    2.317238   -0.273922
H        4.917175    0.865565    0.219567
H        4.961934   -1.580778    0.615735
C        1.354854    2.841386   -0.500096
C        0.235306    1.983779   -0.488896
H        3.487871    2.958659   -0.277740
H        1.210627    3.900984   -0.686085
H       -0.759405    2.384315   -0.661617
N        0.331187    0.679100   -0.269184
O        0.461412   -1.927334    0.159596
Ni      -1.044217   -0.843545   -0.193151
C       -2.851141    1.124409    0.923856
C       -2.718555    0.450515   -0.443128
H       -3.436010    0.475005    1.590226
H       -1.870604    1.236534    1.399892
H       -2.044848    0.964371   -1.137444
H       -3.685008    0.468681   -0.949153
C       -3.542020    2.497042    0.845554
H       -2.974813    3.197817    0.220660
H       -4.546830    2.410222    0.414189
H       -3.641313    2.944798    1.841390
C       -2.098464   -2.467036   -0.102266
C       -3.134663   -1.573858   -0.459992
H       -2.018424   -2.825126    0.922022
H       -1.651083   -3.108324   -0.857590
H       -3.919215   -1.369424    0.264560
H       -3.481494   -1.585469   -1.490376

38
Ni-D-c_159, G=-882.369722 a.u., freq(imag)=i317.86
C        4.204739   -0.676652    0.282533
C        2.989804   -1.365797    0.294666
C        1.701948   -0.847887    0.126112
C        4.493761    0.683333    0.109797
C        1.359211    0.490164   -0.103928
C        3.607490    1.732932   -0.107811
C        2.213865    1.668444   -0.207267
H        5.074050   -1.311761    0.435138
H        5.546786    0.946879    0.151076
H        4.045243    2.723022   -0.216162
O        0.586734   -1.661917    0.172401
N        0.060558    0.842123   -0.260008
C        0.046616    2.195777   -0.455018
H       -0.888535    2.720602   -0.601527
C        1.319019    2.740954   -0.430950
H        1.582030    3.782109   -0.557725
C        0.755781   -3.062475    0.506069
H        1.252917   -3.153769    1.474543
H       -0.243192   -3.480599    0.564773
H        1.325537   -3.567312   -0.277923
H        3.076912   -2.433277    0.452239
Ni      -1.233198   -0.665979   -0.226259
C       -3.055025    1.203980    0.960995
C       -2.913055    0.624222   -0.444893
H       -3.645035    0.517210    1.581763
H       -2.079769    1.299776    1.450810
H       -2.242229    1.168310   -1.114121
H       -3.877166    0.639126   -0.951679
C       -3.755436    2.575471    0.936056
H       -3.189314    3.309052    0.350173
H       -4.757587    2.501705    0.498987
H       -3.859815    2.969539    1.952297
C       -2.283208   -2.286202   -0.257819
C       -3.322529   -1.402512   -0.628438
H       -2.307359   -2.716385    0.744449
H       -1.830838   -2.905689   -1.033446
H       -4.141678   -1.249413    0.067614
H       -3.607079   -1.353749   -1.675800

38
Ni-D-c_160, G=-882.353548 a.u., freq(imag)=i306.37
C        4.198120   -0.258741    0.312786
C        2.915904   -0.887120    0.263595
C        1.681341   -0.296284    0.044128
C        4.446192    1.071309    0.141030
C        1.187783    1.033573   -0.189477
C        3.505424    2.120657   -0.121703
C        2.143083    2.123299   -0.262104
H        5.043110   -0.914792    0.503363
H        5.483289    1.387941    0.206479
H        3.964266    3.101134   -0.228855
O        0.707235   -1.269047    0.077965
N       -0.118740    1.165761   -0.327016
H        1.710561    3.095636   -0.462376
C       -0.635247    2.515521   -0.550056
H       -1.722797    2.496913   -0.587555
H       -0.351105    3.198643    0.260070
H       -0.279550    2.934263   -1.500473
C        1.326436   -2.483254    0.321858
C        2.657113   -2.297864    0.440642
H        3.395482   -3.063541    0.633756
H        0.677871   -3.341442    0.376171
Ni      -1.186874   -0.599200   -0.252042
C       -3.277384    0.879299    0.980365
C       -3.081182    0.291020   -0.416546
H       -3.653351    0.097011    1.652536
H       -2.325416    1.214897    1.407714
H       -2.570925    0.930555   -1.142585
H       -4.050675    0.088814   -0.869939
C       -4.281910    2.046944    0.972061
H       -3.941058    2.871868    0.336029
H       -5.261054    1.722986    0.601721
H       -4.418896    2.439979    1.984850
C       -1.860688   -2.421676   -0.220158
C       -3.083163   -1.791096   -0.529531
H       -1.715467   -2.815451    0.786404
H       -1.324992   -2.934471   -1.019437
H       -3.868976   -1.786108    0.219632
H       -3.435485   -1.828719   -1.556281

38
Ni-D-c_161, G=-882.403940 a.u., freq(imag)=i296.65
C        3.041904   -1.491018    0.235303
C        1.764812   -0.982422    0.148548
C        1.544119    0.405670   -0.038257
C        2.669260    1.279865   -0.102261
C        3.978651    0.739458   -0.010873
C        4.152464   -0.614554    0.147920
H        3.220618   -2.550216    0.370568
C        2.407660    2.663972   -0.249263
H        4.831821    1.408229   -0.066528
H        5.150970   -1.033883    0.215846
C        1.105486    3.103613   -0.318060
C        0.060328    2.161164   -0.263980
H        3.238189    3.362256   -0.301157
H        0.865683    4.156198   -0.420133
H       -0.966322    2.503851   -0.327053
N        0.251073    0.852246   -0.141499
C        0.766954   -3.117447    0.644483
H        1.349609   -3.161247    1.567922
H       -0.227523   -3.514655    0.817649
H        1.262775   -3.678241   -0.152530
O        0.605168   -1.735771    0.248121
Ni      -1.109126   -0.697427   -0.207491
C       -3.005058    1.098303    0.918073
C       -2.757864    0.576227   -0.497067
H       -3.607546    0.366758    1.471995
H       -2.067679    1.202696    1.476909
H       -2.069045    1.156472   -1.116277
H       -3.691171    0.584396   -1.058403
C       -3.752506    2.445475    0.908119
H       -3.181140    3.225176    0.390458
H       -4.721947    2.355985    0.405429
H       -3.934232    2.789180    1.931665
C       -2.133668   -2.343768   -0.364000
C       -3.147283   -1.473875   -0.803852
H       -2.230303   -2.786172    0.627530
H       -1.584783   -2.928354   -1.101949
H       -4.021290   -1.335055   -0.175501
H       -3.331584   -1.378957   -1.870166

36
Ni-D-c_162, G=-1109.806624 a.u., freq(imag)=i208.57
C       -3.066418    1.416906    0.114066
C       -1.706433    0.934402    0.039590
C       -4.130510    0.578144   -0.103738
C       -1.552668   -0.482295   -0.161596
C       -2.677027   -1.347677   -0.414588
C       -3.946933   -0.817210   -0.374369
C       -2.120571   -2.668555   -0.583940
H       -2.660415   -3.583100   -0.786169
C       -0.772276   -2.531805   -0.408837
H       -5.140561    0.974445   -0.077370
H       -4.820734   -1.445292   -0.527099
H       -0.004341   -3.292548   -0.441864
N       -0.421284   -1.200942   -0.128298
H       -3.246190    2.470647    0.295927
C       -0.790967    3.600743    0.505784
H       -1.271630    4.131426   -0.326086
H       -1.469958    3.594785    1.363326
H        0.111144    4.160220    0.770535
P       -0.278482    1.901492   -0.034354
Ni       1.296785   -0.525691    0.261956
C        2.960828   -0.200054   -1.307895
C        3.173404    0.273670    0.136268
H        3.434794   -1.174554   -1.460246
H        1.881608   -0.335220   -1.587241
H        2.932547    1.330036    0.275519
H        4.207680    0.103779    0.424901
C        3.505048    0.834796   -2.314262
H        2.991250    1.795544   -2.206917
H        4.575734    0.996372   -2.156501
H        3.360415    0.479383   -3.338894
C        1.346348   -0.995750    2.110508
C        2.713798   -0.607816    1.887664
H        1.108845   -2.054343    2.192869
H        0.692946   -0.334497    2.676829
H        3.443108   -1.411518    1.827191
H        3.076259    0.273017    2.411991

42
Ni-D-c_163, G=-1188.422717 a.u., freq(imag)=i240.03
C        4.303758   -0.117006    0.289963
C        3.154027   -0.910162    0.275184
C        1.817976   -0.532060    0.089331
C        4.441519    1.267791    0.125613
C        1.329748    0.756525   -0.125266
C        3.451079    2.220880   -0.096664
C        2.070636    2.027213   -0.211313
H        5.232965   -0.657859    0.454309
H        3.334663   -1.971276    0.430934
H        5.458345    1.647455    0.179881
H        3.789620    3.250482   -0.193769
N       -0.008639    0.998987   -0.291398
C       -0.129614    2.345620   -0.470852
H       -1.099833    2.798274   -0.619031
C        0.942590   -3.023471   -1.158504
H        0.949138   -2.562706   -2.150483
H        1.932208   -3.441918   -0.950266
H        0.215064   -3.841043   -1.161208
C        0.635716   -2.659803    1.711680
H        0.456067   -1.966860    2.538644
H       -0.105547   -3.463172    1.766417
H        1.632195   -3.099135    1.820967
C        1.089438    3.009329   -0.432860
H        1.249244    4.072561   -0.549816
P        0.449516   -1.773358    0.105118
Ni      -1.362549   -0.510772   -0.239510
C       -3.087059    1.520998    0.898424
C       -2.954451    0.854051   -0.469250
H       -3.648088    0.858555    1.571439
H       -2.108106    1.668207    1.369295
H       -2.338647    1.390762   -1.195541
H       -3.935446    0.777925   -0.935165
C       -3.825037    2.870731    0.815487
H       -3.289552    3.588230    0.181872
H       -4.829708    2.746143    0.396151
H       -3.928227    3.316824    1.810576
C       -2.388306   -2.228475   -0.150642
C       -3.392494   -1.299575   -0.475211
H       -2.347020   -2.622920    0.863197
H       -2.034195   -2.900309   -0.929438
H       -4.125488   -1.036059    0.279339
H       -3.747696   -1.258604   -1.499727

42
Ni-D-c_164, G=-1188.458102 a.u., freq(imag)=i128.09
C        3.251962   -0.930339    0.212403
C        1.910148   -0.609748    0.091047
C        1.511545    0.742708   -0.083036
C        2.522996    1.755916   -0.112203
C        3.887464    1.385646    0.007658
C        4.249613    0.067070    0.164376
H        3.554551   -1.964920    0.349747
C        2.123770    3.106697   -0.253115
H        4.642084    2.166479   -0.023042
H        5.294662   -0.210332    0.257162
C        0.785917    3.396794   -0.347932
C       -0.145450    2.339713   -0.322322
H        2.876406    3.889817   -0.278205
H        0.425062    4.414502   -0.447395
H       -1.195198    2.584727   -0.402534
N        0.166490    1.052752   -0.209546
C        0.659106   -2.561360    1.852303
H        0.457917   -1.794500    2.605762
H       -0.087032   -3.355324    1.956011
H        1.650919   -2.987569    2.033940
P        0.554152   -1.817514    0.166183
C        1.064589   -3.189301   -0.955370
H        2.057048   -3.567098   -0.691144
H        0.353533   -4.017490   -0.881473
H        1.084076   -2.834596   -1.989977
Ni      -1.258244   -0.551357   -0.275887
C       -3.062625    1.343268    0.896225
C       -2.835745    0.763683   -0.499804
H       -3.610351    0.609263    1.502573
H       -2.116489    1.517194    1.423638
H       -2.257851    1.383527   -1.191262
H       -3.796811    0.623294   -0.991621
C       -3.876717    2.651565    0.862312
H       -3.357432    3.438645    0.301867
H       -4.850830    2.496165    0.385501
H       -4.052976    3.024429    1.877082
C       -2.176897   -2.382171   -0.350817
C       -3.201981   -1.490550   -0.657315
H       -2.142471   -2.836325    0.637012
H       -1.721347   -2.952641   -1.155201
H       -3.959503   -1.270277    0.086025
H       -3.501028   -1.363073   -1.692028

32
Ni-D-c_165, G=-1126.758742 a.u., freq(imag)=i262.12
C       -2.672081   -2.112366   -0.345684
C       -1.503876   -1.249925   -0.284843
C       -3.908351   -1.602484   -0.066052
C       -1.744714    0.113518    0.053627
C       -3.040450    0.641294    0.351120
C       -4.114892   -0.207531    0.290080
C       -2.804675    2.043733    0.649751
H       -3.540475    2.787278    0.924546
C       -1.455361    2.237365    0.511318
H       -4.777846   -2.250824   -0.106557
H       -5.125428    0.132878    0.499630
H       -0.895162    3.150046    0.649754
N       -0.799860    1.053522    0.138241
H       -2.538819   -3.156410   -0.607656
S        0.075651   -1.717709   -0.557773
Ni       1.039845    0.529773   -0.225693
C        3.071396   -0.849139    1.010217
C        2.936555   -0.334031   -0.419744
H        3.531199   -0.073254    1.634948
H        2.094574   -1.070421    1.464791
H        2.533916   -1.050334   -1.142082
H        3.909206   -0.046101   -0.811715
C        3.935529   -2.126116    1.057826
H        3.479738   -2.938157    0.481187
H        4.934978   -1.939538    0.650513
H        4.048487   -2.466939    2.092143
C        1.578221    2.418990   -0.337887
C        2.806880    1.836894   -0.684641
H        1.457162    2.844118    0.657331
H        0.934508    2.820080   -1.118231
H        3.624357    1.885762    0.026481
H        3.097479    1.785641   -1.729513

34
Ni-D-c_166, G=-1165.709892 a.u., freq(imag)=i323.93
C        4.275314   -0.774972    0.372623
C        3.077439   -1.465991    0.370578
C        1.754826   -0.995325    0.154768
C        4.553361    0.595458    0.163312
C        1.418741    0.351760   -0.109310
C        3.660567    1.613930   -0.103383
C        2.260940    1.525740   -0.228232
H        5.152094   -1.390456    0.567711
H        3.147851   -2.533995    0.561517
H        5.602673    0.875231    0.220491
H        4.081599    2.609747   -0.234275
C        0.099814    2.042798   -0.535066
H       -0.831411    2.563862   -0.714152
C        1.370929    2.592224   -0.502599
H        1.635735    3.630487   -0.655048
N        0.114024    0.697461   -0.300482
S        0.452171   -2.134349    0.213974
Ni      -1.264932   -0.740398   -0.199999
C       -2.949041    1.355425    0.915386
C       -2.860753    0.665347   -0.445386
H       -3.535352    0.728916    1.602695
H       -1.956350    1.451431    1.367665
H       -2.187955    1.152668   -1.155391
H       -3.838617    0.691301   -0.928201
C       -3.610793    2.742555    0.832889
H       -3.039819    3.421880    0.188040
H       -4.625832    2.673699    0.422483
H       -3.679883    3.205292    1.824599
C       -2.399076   -2.347308   -0.081148
C       -3.366245   -1.376559   -0.428052
H       -2.362235   -2.721250    0.940098
H       -2.049364   -3.039154   -0.843894
H       -4.116720   -1.107122    0.310003
H       -3.727361   -1.364546   -1.452850

34
Ni-D-c_167, G=-1165.731724 a.u., freq(imag)=i296.53
C        3.139609   -1.595546    0.365375
C        1.833612   -1.152214    0.170841
C        1.616986    0.240901   -0.051759
C        2.733579    1.141515   -0.067726
C        4.044123    0.642017    0.134041
C        4.232112   -0.707708    0.346191
H        3.310769   -2.654374    0.535194
C        2.474826    2.514762   -0.286894
H        4.881429    1.333945    0.118459
H        5.234116   -1.098941    0.502131
C        1.180879    2.937559   -0.473366
C        0.144026    1.985505   -0.443393
H        3.304847    3.216988   -0.303602
H        0.937761    3.981548   -0.642239
H       -0.874550    2.323324   -0.587097
N        0.325574    0.684722   -0.245642
S        0.469645   -2.243097    0.191692
Ni      -1.170452   -0.772907   -0.199934
C       -2.856117    1.323876    0.905776
C       -2.740395    0.632986   -0.453497
H       -3.451762    0.689208    1.577049
H       -1.875709    1.420998    1.385510
H       -2.079010    1.124801   -1.173062
H       -3.716287    0.644878   -0.940933
C       -3.525344    2.707718    0.822502
H       -2.947093    3.398711    0.196235
H       -4.529919    2.634589    0.388231
H       -3.620780    3.160475    1.816679
C       -2.306872   -2.404977   -0.100126
C       -3.265785   -1.436768   -0.449404
H       -2.263500   -2.772872    0.921917
H       -1.937814   -3.085545   -0.862101
H       -4.013113   -1.152082    0.285567
H       -3.611478   -1.405523   -1.478749

38
Ni-D-c_168, G=-1205.358127 a.u., freq(imag)=i290.36
C        4.285936   -0.389171    0.526016
C        3.103663   -1.130825    0.573325
C        1.799136   -0.713699    0.287809
C        4.491027    0.959106    0.204952
C        1.363133    0.557322   -0.080623
C        3.549988    1.922472   -0.150260
C        2.165329    1.775877   -0.279225
H        5.182935   -0.944746    0.788949
H        3.214439   -2.167144    0.881854
H        5.522442    1.298618    0.245655
H        3.936861    2.918963   -0.353315
C       -0.010887    2.154016   -0.647043
H       -0.958528    2.621751   -0.876858
C        1.233781    2.767161   -0.642407
H        1.446279    3.801906   -0.874210
N        0.048569    0.830948   -0.314961
S        0.470269   -1.922896    0.469964
C        0.844456   -3.054751   -0.934000
H        0.084267   -3.838112   -0.914334
H        0.810173   -2.517018   -1.882539
H        1.825456   -3.507246   -0.778514
Ni      -1.332819   -0.627548   -0.100992
C       -2.996117    1.530681    0.854613
C       -2.921997    0.727537   -0.442331
H       -3.577586    0.968409    1.597050
H       -2.002905    1.673908    1.294310
H       -2.275681    1.141966   -1.220759
H       -3.908476    0.678870   -0.900376
C       -3.668283    2.900121    0.640511
H       -3.110852    3.520434   -0.071601
H       -4.686593    2.784774    0.252658
H       -3.728387    3.450046    1.585646
C       -2.440663   -2.243278    0.151023
C       -3.440140   -1.335087   -0.247855
H       -2.379445   -2.538837    1.197358
H       -2.109447   -2.990269   -0.568611
H       -4.164046   -1.000006    0.487774
H       -3.816428   -1.400123   -1.264100

38
Ni-D-c_169, G=-1205.392776 a.u., freq(imag)=i259.36
C       -3.120325   -1.246010   -0.740024
C       -1.848123   -0.884006   -0.341430
C       -1.543597    0.454291    0.019075
C       -2.608146    1.410554    0.013071
C       -3.909447    1.008903   -0.388934
C       -4.161094   -0.290360   -0.766429
H       -3.322666   -2.272198   -1.032258
C       -2.316342    2.735650    0.417722
H       -4.703486    1.750014   -0.395722
H       -5.155059   -0.590257   -1.081764
C       -1.034280    3.051880    0.797440
C       -0.041824    2.053705    0.744153
H       -3.107187    3.480487    0.426083
H       -0.764325    4.049928    1.124245
H        0.972032    2.317429    1.019171
N       -0.252796    0.798319    0.362229
S       -0.536440   -2.092006   -0.264042
C       -0.832381   -2.821117    1.403939
H       -1.797654   -3.330939    1.395382
H       -0.039439   -3.551347    1.580606
H       -0.811205   -2.047587    2.173032
Ni       1.240442   -0.687930    0.074989
C        2.803401    1.545944   -0.881438
C        2.805423    0.662062    0.364430
H        3.350208    1.033688   -1.683854
H        1.789129    1.703772   -1.264643
H        2.217865    1.020013    1.216826
H        3.819487    0.585570    0.753314
C        3.475891    2.908088   -0.624790
H        2.949908    3.483537    0.146436
H        4.512266    2.780541   -0.292908
H        3.487173    3.509055   -1.540220
C        2.336725   -2.295199   -0.361463
C        3.357796   -1.405883   -0.001223
H        2.158523   -2.510896   -1.413316
H        2.065611   -3.088363    0.332945
H        3.998650   -0.995697   -0.774431
H        3.818350   -1.511835    0.975860

32
Ni-D-c_170, G=-1188.993354 a.u., freq(imag)=i352.48
C        3.429412   -1.080965    0.392944
C        2.081535   -0.860390    0.194725
C        1.566401    0.394387   -0.092826
C        2.441576    1.518317   -0.195912
C        3.820663    1.312476    0.002862
C        4.294394    0.035508    0.290844
H        4.518612    2.143125   -0.067523
H        5.358488   -0.121875    0.443670
C        0.293499    2.091786   -0.552765
H       -0.621766    2.634922   -0.757350
N        0.259951    0.734497   -0.307950
C        1.573627    2.614098   -0.498166
H        1.851392    3.648269   -0.655147
H        3.815333   -2.069571    0.616985
Cl       0.828761   -2.140569    0.278091
Ni      -1.037296   -0.735369   -0.200532
C       -2.796317    1.280661    0.906969
C       -2.695594    0.603385   -0.458553
H       -3.378201    0.647229    1.591161
H       -1.803236    1.391991    1.352262
H       -1.997133    1.079460   -1.149366
H       -3.661697    0.636864   -0.963006
C       -3.474153    2.658877    0.812243
H       -2.905712    3.339056    0.167553
H       -4.488218    2.577679    0.401513
H       -3.548411    3.123145    1.802198
C       -2.155659   -2.327069   -0.094840
C       -3.154116   -1.390375   -0.468671
H       -2.141390   -2.702123    0.928288
H       -1.779860   -3.016756   -0.849882
H       -3.939308   -1.168546    0.249174
H       -3.494784   -1.408513   -1.500666

32
Ni-D-c_171, G=-828.624198 a.u., freq(imag)=i367.57
C        3.241663   -1.388719    0.428874
C        1.939603   -1.014130    0.209132
C        1.569129    0.284141   -0.075409
C        2.539754    1.319088   -0.157865
C        3.889410    0.964117    0.063577
C        4.218172   -0.358425    0.348298
H        4.675911    1.712974    0.013735
H        5.257614   -0.625455    0.517209
C        0.445904    2.076862   -0.540309
H       -0.421127    2.692203   -0.755486
N        0.297603    0.728695   -0.303545
C        1.769574    2.487008   -0.465125
H        2.134499    3.495189   -0.612604
H        3.511541   -2.415134    0.651360
F        0.845995   -1.905259    0.248915
Ni      -0.929464   -0.784529   -0.175168
C       -2.833357    1.120001    0.877033
C       -2.693095    0.409089   -0.468345
H       -3.424885    0.498975    1.563966
H       -1.851243    1.254520    1.340721
H       -2.001198    0.900557   -1.158152
H       -3.651003    0.397092   -0.989808
C       -3.518693    2.488641    0.724952
H       -2.938203    3.153265    0.074818
H       -4.521441    2.387405    0.291572
H       -3.621099    2.981055    1.698518
C       -1.933968   -2.407990   -0.015962
C       -3.011540   -1.566307   -0.421547
H       -1.885706   -2.743938    1.020620
H       -1.498512   -3.091612   -0.745620
H       -3.822066   -1.403761    0.285228
H       -3.350609   -1.660303   -1.450616

40
Ni-D-c_172, G=-863.299392 a.u., freq(imag)=i321.71
C        2.569835   -1.967527    0.114481
C        1.507670   -1.070141    0.145086
C        1.760428    0.265846   -0.130261
C        3.054947    0.769936   -0.441202
C        4.119699   -0.151722   -0.471317
C        3.866859   -1.493958   -0.195930
H        2.423675   -3.023493    0.326010
H        5.131206    0.171218   -0.706952
H        4.687723   -2.206240   -0.217829
C        1.501440    2.406295   -0.453108
H        0.979417    3.352406   -0.528221
C       -0.390003   -2.457276   -0.424474
H       -1.453802   -2.634334   -0.240489
H       -0.248577   -2.159159   -1.465316
H        0.146543   -3.399743   -0.250705
N        0.816503    1.253254   -0.140935
N        0.105984   -1.379192    0.458614
C       -0.014352   -1.789415    1.879708
H       -1.066481   -1.955734    2.134508
H        0.541828   -2.716292    2.076976
H        0.386234   -0.995056    2.513011
C        2.853535    2.172234   -0.647627
H        3.597053    2.913122   -0.911998
Ni      -0.927122    0.642876    0.272047
C       -3.183642   -0.404549   -1.163645
C       -2.839798   -0.228912    0.315360
H       -3.609282    0.530155   -1.554300
H       -2.275928   -0.586777   -1.752687
H       -2.335566   -1.099278    0.742565
H       -3.753189   -0.125797    0.904351
C       -4.187081   -1.544489   -1.411349
H       -3.790137   -2.510013   -1.075543
H       -5.125159   -1.367167   -0.871344
H       -4.424689   -1.634308   -2.477807
C       -1.513475    2.494067    0.474959
C       -2.689628    1.805936    0.847663
H       -1.473610    2.997402   -0.488674
H       -0.854080    2.891090    1.241994
H       -3.572247    1.921759    0.226040
H       -2.907519    1.679311    1.905273

34
Ni-D-c_173, G=-842.736581 a.u., freq(imag)=i354.46
C        4.065751   -1.097473    0.431974
C        2.818693   -1.683852    0.402180
C        1.549824   -1.071742    0.155686
C        4.482351    0.247269    0.235740
C        1.389931    0.317512   -0.106410
C        3.713738    1.357402   -0.046044
C        2.312187    1.411041   -0.205091
H        4.882128   -1.786888    0.643176
H        2.760887   -2.753690    0.586585
H        5.553714    0.413616    0.320666
H        4.243622    2.302189   -0.159669
C        0.190904    2.084752   -0.554058
H       -0.705262    2.660967   -0.752824
C        1.500476    2.541708   -0.496225
H        1.840969    3.558741   -0.643160
O        0.481101   -1.793753    0.165883
N        0.118079    0.742152   -0.318591
Ni      -1.128981   -0.803547   -0.188803
C       -2.996744    1.118143    0.919807
C       -2.862067    0.431111   -0.439326
H       -3.575463    0.476080    1.598854
H       -2.013440    1.247443    1.384359
H       -2.201014    0.958496   -1.133977
H       -3.831834    0.413742   -0.938840
C       -3.695508    2.484722    0.815878
H       -3.130310    3.174157    0.177193
H       -4.700933    2.385526    0.388241
H       -3.794680    2.951157    1.803095
C       -2.127520   -2.449746   -0.052555
C       -3.196454   -1.590363   -0.416190
H       -2.040650   -2.796967    0.975819
H       -1.685232   -3.102708   -0.802319
H       -3.984095   -1.409533    0.311479
H       -3.555663   -1.640965   -1.441314

36
Ni-D-c_174, G=-843.881038 a.u., freq(imag)=i351.03
C        3.275048   -0.953421    0.350042
C        1.927508   -0.718188    0.145416
C        1.474863    0.569065   -0.106261
C        2.342973    1.687898   -0.168359
C        3.721549    1.453904    0.039065
C        4.159250    0.159399    0.290653
H        4.439073    2.270048    0.004273
H        5.218523   -0.023991    0.450592
C        0.188182    2.264488   -0.522305
H       -0.730608    2.807048   -0.716931
N        0.168086    0.902861   -0.318160
O        0.871962   -1.649666    0.154468
C        1.470316    2.789616   -0.443122
H        1.741952    3.830062   -0.567279
C        1.214329   -3.002672    0.454992
H        0.292565   -3.580131    0.446625
H        1.904892   -3.392012   -0.301166
H        1.681112   -3.059067    1.444413
H        3.668209   -1.944293    0.549037
Ni      -0.947568   -0.693737   -0.234553
C       -2.888830    1.117940    0.940645
C       -2.724679    0.507671   -0.449643
H       -3.417348    0.411292    1.596294
H       -1.909335    1.295755    1.394258
H       -2.075214    1.079318   -1.114440
H       -3.689657    0.465532   -0.956143
C       -3.679060    2.437408    0.893961
H       -3.164465    3.186175    0.280894
H       -4.680636    2.288944    0.471274
H       -3.797212    2.855187    1.900347
C       -1.917284   -2.370281   -0.184927
C       -2.999359   -1.523464   -0.538574
H       -1.881941   -2.778403    0.825641
H       -1.471892   -2.992870   -0.961085
H       -3.807734   -1.398485    0.176913
H       -3.329523   -1.534358   -1.574161

36
Ni-D-c_175, G=-843.860410 a.u., freq(imag)=i350.65
C        3.164527   -0.428856    0.266753
C        1.841086   -0.093017    0.047137
C        1.266059    1.161867   -0.181362
C        2.241430    2.192424   -0.174585
C        3.605949    1.904862    0.044004
C        4.107367    0.622720    0.266812
H        1.942732    3.222044   -0.339519
H        4.302537    2.740552    0.036698
H        5.165340    0.447185    0.430560
C       -0.621401    2.521324   -0.604084
H       -1.705277    2.483206   -0.748625
H       -0.435790    3.210806    0.238152
H       -0.194894    2.994027   -1.505754
C        1.871651   -2.292309    0.316427
H        1.392565   -3.256487    0.369312
N       -0.082765    1.199902   -0.366905
O        1.027813   -1.212565    0.071587
C        3.153635   -1.871381    0.439420
H        4.002010   -2.514429    0.632642
Ni      -0.887787   -0.624970   -0.254115
C       -3.149901    0.720356    0.946397
C       -2.885866    0.111723   -0.430506
H       -3.439552   -0.073796    1.649311
H       -2.232740    1.164686    1.345187
H       -2.399826    0.783349   -1.140333
H       -3.831143   -0.157426   -0.903619
C       -4.268085    1.776668    0.910550
H       -4.008733    2.609917    0.247314
H       -5.211282    1.345824    0.551712
H       -4.446804    2.189166    1.910327
C       -1.447493   -2.488891   -0.135043
C       -2.706950   -1.926627   -0.453947
H       -1.264211   -2.834489    0.882298
H       -0.892551   -3.006145   -0.917171
H       -3.492065   -1.964957    0.296699
H       -3.067493   -2.047857   -1.472155

40
Ni-D-c_176, G=-1149.933927 a.u., freq(imag)=i379.40
C        2.814394   -1.865997   -0.027918
C        1.690720   -1.040749    0.055023
C        1.861337    0.337573   -0.130248
C        3.135131    0.926294   -0.396387
C        4.247522    0.070562   -0.474394
C        4.079588   -1.303208   -0.291313
H        2.724866   -2.941432    0.108513
H        5.238881    0.470124   -0.677270
H        4.944785   -1.958487   -0.353116
C        1.516983    2.487627   -0.323365
H        0.960290    3.415140   -0.346029
C       -0.516602   -2.791065   -0.778359
H       -1.563656   -3.073657   -0.624052
H       -0.394088   -2.455399   -1.812057
H        0.111782   -3.673848   -0.618612
N        0.872083    1.291185   -0.087305
C       -0.124618   -2.256648    2.022090
H       -1.160736   -2.519341    2.264472
H        0.482604   -3.168036    2.038054
H        0.247845   -1.570353    2.788016
C        2.876861    2.327071   -0.517414
H        3.590093    3.114234   -0.725508
P       -0.042476   -1.417819    0.371232
Ni      -0.943766    0.763252    0.262171
C       -3.264333   -0.247720   -1.155472
C       -3.002645    0.027776    0.324077
H       -3.586445    0.679765   -1.648903
H       -2.340475   -0.548987   -1.664099
H       -2.621981   -0.843546    0.861796
H       -3.943617    0.259851    0.825103
C       -4.340468   -1.325513   -1.372605
H       -4.043076   -2.283222   -0.928041
H       -5.292786   -1.030927   -0.915025
H       -4.519066   -1.494663   -2.441030
C       -1.462236    2.640503    0.456429
C       -2.706570    2.038612    0.761605
H       -1.342248    3.145883   -0.499484
H       -0.830054    2.998829    1.264811
H       -3.537895    2.224400    0.087464
H       -2.997385    1.960887    1.806373

34
Ni-D-c_177, G=-1165.709892 a.u., freq(imag)=i323.93
C        4.275314   -0.774972    0.372623
C        3.077439   -1.465991    0.370578
C        1.754826   -0.995325    0.154768
C        4.553361    0.595458    0.163312
C        1.418741    0.351760   -0.109310
C        3.660567    1.613930   -0.103383
C        2.260940    1.525740   -0.228232
H        5.152094   -1.390456    0.567711
H        3.147851   -2.533995    0.561517
H        5.602673    0.875231    0.220491
H        4.081599    2.609747   -0.234275
C        0.099814    2.042798   -0.535066
H       -0.831411    2.563862   -0.714152
C        1.370929    2.592224   -0.502599
H        1.635735    3.630487   -0.655048
N        0.114024    0.697461   -0.300482
S        0.452171   -2.134349    0.213974
Ni      -1.264932   -0.740398   -0.199999
C       -2.949041    1.355425    0.915386
C       -2.860753    0.665347   -0.445386
H       -3.535352    0.728916    1.602695
H       -1.956350    1.451431    1.367665
H       -2.187955    1.152668   -1.155391
H       -3.838617    0.691301   -0.928201
C       -3.610793    2.742555    0.832889
H       -3.039819    3.421880    0.188040
H       -4.625832    2.673699    0.422483
H       -3.679883    3.205292    1.824599
C       -2.399076   -2.347308   -0.081148
C       -3.366245   -1.376559   -0.428052
H       -2.362235   -2.721250    0.940098
H       -2.049364   -3.039154   -0.843894
H       -4.116720   -1.107122    0.310003
H       -3.727361   -1.364546   -1.452849

36
Ni-D-c_178, G=-1166.879014 a.u., freq(imag)=i330.24
C       -3.386597   -0.613693   -0.665320
C       -2.028994   -0.553093   -0.366571
C       -1.462849    0.648239    0.058109
C       -2.246799    1.830613    0.221287
C       -3.620777    1.754799   -0.070484
C       -4.171087    0.549274   -0.507181
H       -4.258374    2.629380    0.037540
H       -5.232035    0.498784   -0.737294
C       -0.085516    2.185772    0.737006
H        0.855579    2.631819    1.035859
N       -0.147014    0.858088    0.366259
C       -1.315176    2.818009    0.670234
H       -1.516297    3.853758    0.911855
H       -3.839779   -1.537794   -1.013408
S       -0.856716   -1.897737   -0.481238
C       -1.237439   -2.830438    1.060343
H       -0.504711   -3.635257    1.158837
H       -1.187616   -2.162883    1.922237
H       -2.238093   -3.258260    0.970774
Ni       1.046945   -0.680820    0.081615
C        2.885754    1.399919   -0.808652
C        2.755975    0.564496    0.462906
H        3.411452    0.818705   -1.579914
H        1.897216    1.633748   -1.214755
H        2.115325    1.005986    1.227879
H        3.733096    0.451487    0.933673
C        3.662237    2.706203   -0.564910
H        3.152222    3.341436    0.168620
H        4.672585    2.505042   -0.187279
H        3.758349    3.281272   -1.493256
C        2.066588   -2.332546   -0.254643
C        3.110112   -1.485096    0.184455
H        1.990897   -2.577441   -1.312795
H        1.705086   -3.102859    0.424979
H        3.865234   -1.180308   -0.534272
H        3.489364   -1.631237    1.192029

40
Ni-D-c_179, G=-883.545866 a.u., freq(imag)=i325.72
C        3.091657    0.744975   -0.428828
C        1.821192    0.250076   -0.135368
C        1.500872   -1.059533    0.153740
C        2.572619   -1.956530    0.145352
C        3.874724   -1.505536   -0.146242
C        4.155626   -0.169326   -0.434109
H        2.414314   -3.008027    0.362968
H        4.684609   -2.228029   -0.145026
H        5.169493    0.147407   -0.655426
C       -0.036065   -1.827942    1.850851
H       -1.089471   -2.014586    2.076306
H        0.522588   -2.756794    2.018075
H        0.344531   -1.057670    2.525102
C        1.588013    2.428468   -0.494339
H        0.989219    3.321423   -0.566306
N        0.099495   -1.362335    0.438875
C       -0.388058   -2.417470   -0.491381
H        0.145238   -3.362946   -0.337106
H       -1.451636   -2.595417   -0.318368
H       -0.239343   -2.089009   -1.521784
O        0.882902    1.257833   -0.169201
C        2.901846    2.164790   -0.657614
H        3.657662    2.893740   -0.915520
Ni      -0.969999    0.603693    0.289993
C       -3.208871   -0.359721   -1.177131
C       -2.893325   -0.216368    0.310225
H       -3.657944    0.569927   -1.548639
H       -2.293012   -0.508879   -1.763724
H       -2.370666   -1.071918    0.746662
H       -3.807949   -0.130221    0.896555
C       -4.180663   -1.524234   -1.444094
H       -3.764018   -2.485041   -1.120896
H       -5.127750   -1.375534   -0.913764
H       -4.401619   -1.598537   -2.513733
C       -1.575514    2.432643    0.508399
C       -2.765205    1.779177    0.901950
H       -1.556349    2.954058   -0.448412
H       -0.906546    2.819931    1.276980
H       -3.654125    1.926097    0.297294
H       -2.960021    1.639476    1.961971

34
Ni-D-c_180, G=-862.970971 a.u., freq(imag)=i244.59
C        3.917980   -1.451048    0.447468
C        2.600683   -1.837640    0.403905
C        1.422154   -1.055746    0.146979
C        4.535744   -0.177876    0.256430
C        1.513790    0.346888   -0.109237
C        3.948143    1.027739   -0.027374
C        2.556568    1.271247   -0.195197
H        4.617446   -2.255068    0.664467
H        2.378819   -2.885901    0.585087
H        5.618155   -0.174437    0.350568
H        4.599574    1.890651   -0.137019
C        0.598369    2.306878   -0.564849
H       -0.254957    2.938165   -0.760047
C        1.930909    2.535124   -0.492451
H        2.430380    3.483778   -0.631458
O        0.283425   -1.626589    0.150273
O        0.319676    0.982104   -0.334019
Ni      -1.378039   -0.764670   -0.185765
C       -2.951722    1.182530    0.956890
C       -2.908624    0.505708   -0.411899
H       -3.670820    0.657097    1.596833
H       -1.981567    1.119440    1.469256
H       -2.195210    0.953631   -1.130960
H       -3.878225    0.562133   -0.904703
C       -3.363541    2.662622    0.842444
H       -2.654718    3.234636    0.231623
H       -4.353139    2.762295    0.383878
H       -3.401419    3.126111    1.833429
C       -2.328385   -2.436248   -0.105028
C       -3.389351   -1.562503   -0.441075
H       -2.225532   -2.799787    0.916201
H       -1.873674   -3.056007   -0.875611
H       -4.147938   -1.346563    0.305915
H       -3.743202   -1.549587   -1.468111

32
Ni-D-c_181, G=-824.485884 a.u., freq(imag)=i279.77
C        0.796599    2.238517   -0.597053
C        2.137166    2.406981   -0.489328
C        2.708489    1.117657   -0.147312
C        1.617799    0.258260   -0.077701
C        3.983057    0.575108    0.106915
C        1.617570   -1.107472    0.218131
C        2.906492   -1.619654    0.466639
C        4.042112   -0.786757    0.408349
H        4.880961    1.183536    0.070516
H       -0.016032    2.908530   -0.832194
H        2.663487    3.340756   -0.636562
H        5.012519   -1.234852    0.609303
O        0.433769    0.922051   -0.349504
O        0.485444   -1.789071    0.249089
H        3.009854   -2.673824    0.706747
Ni      -1.050756   -0.793590   -0.170302
C       -2.668956    1.232763    0.907914
C       -2.586140    0.539471   -0.451099
H       -3.369690    0.684892    1.552414
H       -1.698963    1.209453    1.419571
H       -1.871741    1.003785   -1.147763
H       -3.550536    0.584595   -0.958161
C       -3.136721    2.694127    0.787248
H       -2.439598    3.287446    0.183551
H       -4.123446    2.756597    0.312969
H       -3.205845    3.164454    1.774723
C       -2.063246   -2.429164   -0.076144
C       -3.081020   -1.522747   -0.454843
H       -1.992566   -2.774149    0.952918
H       -1.600832   -3.072314   -0.820576
H       -3.857490   -1.275066    0.264098
H       -3.411824   -1.519691   -1.490085

32
Ni-D-c_182, G=-1209.237996 a.u., freq(imag)=i199.63
C       -1.053056    2.156894    0.881077
C       -2.397711    2.165311    0.919425
C       -2.854075    0.869432    0.458259
C       -1.698120    0.137656    0.161601
C       -4.105459    0.264343    0.277554
C       -1.723304   -1.167995   -0.304640
C       -2.969185   -1.763168   -0.483917
C       -4.142843   -1.045756   -0.193235
H       -5.021013    0.802118    0.500062
H       -0.286252    2.871586    1.133192
H       -3.012216    2.993226    1.245171
H       -5.099636   -1.535642   -0.341805
O       -0.573128    0.912591    0.419984
H       -3.024889   -2.783344   -0.847839
Cl      -0.231854   -2.023627   -0.645348
Ni       1.273879    0.498070   -0.125042
C        2.872664   -0.438432    1.253895
C        3.171643   -0.269355   -0.249455
H        3.288869    0.401533    1.818480
H        1.781930   -0.477577    1.506369
H        2.925220   -1.162676   -0.831407
H        4.235155   -0.068700   -0.360840
C        3.447341   -1.775378    1.765826
H        2.995289   -2.626069    1.246335
H        4.530037   -1.811103    1.611131
H        3.251821   -1.883434    2.836609
C        1.481339    1.627013   -1.623060
C        2.859165    1.226168   -1.425166
H        1.186055    2.635201   -1.331439
H        0.938495    1.221281   -2.477128
H        3.514935    1.966841   -0.972322
H        3.323746    0.691339   -2.251332

32
Ni-D-c_183, G=-848.876653 a.u., freq(imag)=i189.80
C        1.146799   -1.996792    1.043885
C        2.489947   -1.907009    1.064233
C        2.856311   -0.636817    0.466444
C        1.649555   -0.027383    0.114591
C        4.056315    0.039497    0.197868
C        1.578207    1.213863   -0.493128
C        2.759253    1.885241   -0.762171
C        3.987047    1.290183   -0.412531
H        5.013812   -0.398819    0.457847
H        0.433181   -2.733596    1.376098
H        3.160766   -2.655150    1.463658
H        4.903120    1.829656   -0.629514
O        0.579147   -0.840507    0.466157
H        2.721242    2.858938   -1.238713
F        0.361771    1.728936   -0.806292
Ni      -1.255847   -0.455433   -0.082593
C       -2.804632    0.692630    1.166662
C       -3.074691    0.443913   -0.332538
H       -3.308864   -0.066583    1.772356
H       -1.721916    0.652967    1.457163
H       -2.727168    1.269297   -0.962770
H       -4.148943    0.335477   -0.466600
C       -3.271827    2.107207    1.566428
H       -2.735649    2.876285    1.001799
H       -4.343382    2.223172    1.377386
H       -3.093748    2.275150    2.632514
C       -1.498021   -1.648439   -1.518996
C       -2.851324   -1.141659   -1.383432
H       -1.280097   -2.654090   -1.157896
H       -0.911108   -1.337514   -2.383742
H       -3.567023   -1.806280   -0.903706
H       -3.257253   -0.639782   -2.259786

36
Ni-D-c_184, G=-864.134459 a.u., freq(imag)=i250.42
C        1.615791   -2.346724    0.375497
C        2.925160   -2.045163    0.497248
C        3.067714   -0.615723    0.292359
C        1.777476   -0.156350    0.054566
C        4.111650    0.325812    0.279770
C        1.423683    1.157458   -0.195000
C        2.459861    2.087098   -0.207471
C        3.784017    1.655064    0.029829
H        5.139884    0.030654    0.458073
H        1.048452   -3.259679    0.447604
H        3.711367   -2.756019    0.711069
H        4.572087    2.401057    0.014041
O        0.862854   -1.190815    0.098141
O        0.072926    1.368867   -0.399920
H        2.270476    3.137044   -0.396222
C       -0.322549    2.721081   -0.699907
H       -0.068293    3.380408    0.134929
H        0.165701    3.059073   -1.618447
H       -1.402069    2.707441   -0.840072
Ni      -1.041842   -0.665258   -0.248203
C       -2.990047    0.807261    1.027774
C       -2.850260    0.236268   -0.382182
H       -3.426857    0.045687    1.685476
H       -2.013040    1.064424    1.456656
H       -2.311417    0.865398   -1.107712
H       -3.829152    0.068210   -0.828133
C       -3.896134    2.055000    1.042042
H       -3.493897    2.859373    0.416219
H       -4.900459    1.815814    0.676251
H       -3.990851    2.440233    2.062209
C       -1.635514   -2.504385   -0.261200
C       -2.866342   -1.878815   -0.552954
H       -1.471398   -2.909093    0.737498
H       -1.076406   -2.973714   -1.070487
H       -3.646005   -1.881915    0.202751
H       -3.219811   -1.878875   -1.580026

38
Ni-D-c_185, G=-1168.962425 a.u., freq(imag)=i222.16
C        3.986280   -1.412443   -0.064758
C        2.647985   -1.610798   -0.330888
C        1.544215   -0.699175   -0.381583
C        4.717092   -0.230012    0.238100
C        1.751792    0.684549   -0.111017
C        4.235202    1.047482    0.354258
C        2.884989    1.462792    0.201707
H        4.589144   -2.317410   -0.092489
H        2.391684   -2.644177   -0.536068
H        5.783612   -0.365489    0.395519
H        4.947402    1.833518    0.591963
C        1.078883    2.779630    0.114860
H        0.308119    3.535320    0.103150
C        2.413183    2.813108    0.342143
H        3.011329    3.681736    0.578636
O        0.662425    1.506575   -0.156014
P       -0.062216   -1.242265   -0.917771
C        0.001351   -3.099782   -0.918914
H       -1.009039   -3.443343   -1.160396
H        0.669118   -3.484334   -1.696070
H        0.285484   -3.526789    0.048913
Ni      -1.798208   -0.384755    0.175824
C       -3.037394    1.374305   -0.565725
C       -3.638463    0.434880    0.486350
H       -2.675958    2.290054   -0.087627
H       -2.143283    0.948613   -1.106778
H       -4.284979   -0.328073    0.043352
H       -4.194067    1.000522    1.230696
C       -4.048429    1.698314   -1.684348
H       -4.364253    0.788211   -2.204046
H       -4.937197    2.182145   -1.267955
H       -3.602734    2.375658   -2.419374
C       -1.687076   -1.438699    1.763441
C       -2.809396   -0.579536    2.047357
H       -0.739132   -1.234639    2.258031
H       -1.879372   -2.492182    1.565098
H       -2.635768    0.260549    2.715327
H       -3.777715   -1.053068    2.185832

40
Ni-D-c_186, G=-1170.200383 a.u., freq(imag)=i206.13
C       -3.128984    0.805371    0.263755
C       -1.867694    0.210236    0.436200
C       -1.432068   -0.926169   -0.253345
C       -2.343995   -1.461268   -1.175846
C       -3.610679   -0.884112   -1.373810
C       -4.018106    0.242591   -0.664037
H       -2.078465   -2.340618   -1.753292
H       -4.284025   -1.335062   -2.096003
H       -5.001267    0.673372   -0.826359
C        0.456811   -3.011079   -1.075661
H        1.426111   -3.476659   -0.873483
H       -0.326347   -3.762822   -0.937156
H        0.450968   -2.667824   -2.113883
C       -1.953987    1.932535    1.801336
H       -1.522136    2.565063    2.562122
C        0.110248   -2.373139    1.741426
H       -0.692022   -3.117213    1.755213
H        1.056699   -2.858756    1.997511
H       -0.104707   -1.602427    2.486370
O       -1.140931    0.896628    1.373118
C       -3.152018    1.928899    1.172373
H       -3.960522    2.628262    1.332261
P        0.232592   -1.594088    0.075971
Ni       1.756939    0.009753   -0.101724
C        1.562232    1.812821   -1.399975
C        2.675339    1.808364   -0.351964
H        1.972290    1.605033   -2.392473
H        0.766655    1.012175   -1.245550
H        2.395065    2.338860    0.561720
H        3.596173    2.218238   -0.758427
C        0.755433    3.127035   -1.389436
H        0.280996    3.288158   -0.416619
H        1.412349    3.975977   -1.600422
H       -0.025857    3.100888   -2.154819
C        3.141883   -0.872996    0.886189
C        3.828925    0.294999    0.404884
H        3.367271   -1.831233    0.420049
H        2.891972   -0.925683    1.945127
H        4.495790    0.165543   -0.443446
H        4.187252    1.007420    1.142799

34
Ni-D-c_187, G=-1185.936222 a.u., freq(imag)=i195.78
C        4.192255   -1.093050    0.421690
C        2.926493   -1.637789    0.426129
C        1.652870   -1.034196    0.179605
C        4.636262    0.235185    0.171342
C        1.543489    0.344686   -0.120827
C        3.881549    1.339956   -0.133979
C        2.468883    1.391692   -0.265580
H        4.987997   -1.799464    0.645719
H        2.869956   -2.699672    0.649748
H        5.710642    0.385877    0.231468
H        4.406555    2.278125   -0.292919
C        0.401224    2.185411   -0.612446
H       -0.520772    2.712602   -0.799806
C        1.698261    2.564263   -0.582910
H        2.083717    3.558152   -0.762710
O        0.279088    0.843724   -0.335284
S        0.265305   -2.033292    0.264070
Ni      -1.489427   -0.687863   -0.200819
C       -2.834133    1.396001    1.001357
C       -2.848160    0.779709   -0.395271
H       -3.543966    0.855513    1.639535
H       -1.851741    1.290174    1.481998
H       -2.130574    1.211692   -1.113399
H       -3.825598    0.895692   -0.860318
C       -3.225584    2.887343    0.974687
H       -2.528365    3.483236    0.373395
H       -4.226906    3.022762    0.552369
H       -3.226889    3.299424    1.988997
C       -2.613309   -2.309010   -0.213138
C       -3.551698   -1.312873   -0.532147
H       -2.591981   -2.728725    0.790826
H       -2.212578   -2.940897   -1.002765
H       -4.283367   -1.016317    0.212637
H       -3.860178   -1.189109   -1.565788

32
Ni-D-c_188, G=-1147.458607 a.u., freq(imag)=i365.87
C       -1.638071    2.226645    0.385683
C       -2.959665    1.968963    0.506836
C       -3.145985    0.547783    0.288371
C       -1.871595    0.041549    0.043769
C       -4.219856   -0.359127    0.269061
C       -1.518436   -1.274734   -0.219564
C       -2.613188   -2.155307   -0.231760
C       -3.923117   -1.697313    0.006947
H       -5.239601   -0.034432    0.450376
H       -1.043841    3.121567    0.466562
H       -3.721395    2.704293    0.728604
H       -4.733571   -2.421422   -0.014513
O       -0.928774    1.061921    0.098848
H       -2.439175   -3.208742   -0.429282
S        0.178341   -1.646405   -0.485544
Ni       0.989868    0.533029   -0.251024
C        3.301736   -0.816038    0.939361
C        3.009942   -0.246727   -0.446685
H        3.739901   -0.034408    1.576440
H        2.374941   -1.138032    1.423513
H        2.516360   -0.949456   -1.121385
H        3.942366    0.014364   -0.948876
C        4.272143   -2.007408    0.863469
H        3.841868   -2.826176    0.276220
H        5.223453   -1.720417    0.398015
H        4.490922   -2.392968    1.865955
C        1.586995    2.382759   -0.133990
C        2.826724    1.792293   -0.496471
H        1.452910    2.738178    0.888000
H        1.021067    2.914017   -0.899092
H        3.638792    1.832779    0.224204
H        3.149675    1.903129   -1.528306

36
Ni-D-c_189, G=-1187.122216 a.u., freq(imag)=i311.65
C        1.507030    2.427589   -0.165110
C        2.811672    2.238231   -0.448337
C        3.052942    0.809397   -0.429810
C        1.822699    0.227380   -0.119026
C        4.146573   -0.045472   -0.636572
C        1.592734   -1.132408    0.002298
C        2.688711   -1.971280   -0.219473
C        3.946665   -1.422295   -0.528430
H        5.126546    0.351664   -0.880763
H        0.885716    3.301874   -0.068153
H        3.529177    3.021832   -0.649253
H        4.782237   -2.094918   -0.693279
O        0.853842    1.200109    0.048038
H        2.566696   -3.048048   -0.156730
S       -0.069586   -1.657919    0.381591
C        0.038955   -1.973850    2.194418
H       -0.971537   -2.211603    2.537050
H        0.687819   -2.834221    2.367587
H        0.417562   -1.095847    2.720170
Ni      -1.099391    0.591096    0.260962
C       -3.033912   -0.606571   -1.370860
C       -3.024598   -0.247858    0.111961
H       -3.462738    0.225298   -1.943333
H       -2.018521   -0.757303   -1.759513
H       -2.631305   -1.025474    0.774954
H       -4.038420   -0.069942    0.466827
C       -3.859051   -1.882947   -1.623238
H       -3.428769   -2.745833   -1.103144
H       -4.892783   -1.760313   -1.281863
H       -3.881794   -2.112518   -2.693369
C       -1.702699    2.422552    0.416668
C       -2.963496    1.801201    0.557814
H       -1.477202    2.940596   -0.515399
H       -1.193951    2.790518    1.308254
H       -3.693067    1.937293   -0.234357
H       -3.385430    1.700078    1.553783

38
Ni-D-c_190, G=-878.568702 a.u., freq(imag)=i326.32
C        1.242815    2.904453   -0.021647
C        0.012126    3.422492   -0.233938
C       -0.239663    1.163103   -0.232515
H       -0.312370    4.448971   -0.307979
N       -0.874376    2.355101   -0.359172
N        1.070599    1.523501   -0.024210
C       -2.303283    2.566255   -0.612484
H       -2.902221    2.091350    0.164756
H       -2.498149    3.639356   -0.599167
H       -2.580415    2.172705   -1.592921
H        2.192473    3.392647    0.119996
C        2.049079    0.527437    0.139625
C        3.381216    0.823633    0.418910
N        1.578318   -0.728758    0.005010
C        4.274985   -0.233012    0.565691
H        3.713839    1.848818    0.524211
C        2.459526   -1.738613    0.154064
C        3.806211   -1.538896    0.431435
H        5.319529   -0.034945    0.783777
H        2.067962   -2.739801    0.043211
H        4.464931   -2.393206    0.538306
Ni      -0.416175   -0.843823   -0.327014
C       -2.820769   -0.644208    1.195993
C       -2.563688   -0.827622   -0.299895
H       -2.588603   -1.575562    1.729828
H       -2.148079    0.113978    1.615940
H       -2.521711    0.092308   -0.877402
H       -3.382479   -1.391098   -0.744746
C       -4.284374   -0.266637    1.493471
H       -4.574697    0.667939    0.998422
H       -4.970631   -1.047945    1.147743
H       -4.439267   -0.136120    2.569809
C       -0.287854   -2.780837   -0.635848
C       -1.667922   -2.659794   -0.869384
H        0.034756   -3.276162    0.278853
H        0.384906   -2.856294   -1.489258
H       -2.350324   -3.125529   -0.166078
H       -2.028760   -2.619805   -1.893175

40
Ni-D-c_191, G=-954.781132 a.u., freq(imag)=i336.13
C        1.760618    2.218062   -0.076638
C        0.742414    3.113787   -0.273387
C       -0.228910    1.041941   -0.267821
H        0.755497    4.190291   -0.340054
N       -0.435066    2.381864   -0.384273
N        1.121681    0.972606   -0.084201
C       -1.732375    3.023197   -0.619227
H       -2.445729    2.717028    0.146348
H       -1.600551    4.104555   -0.568358
H       -2.111783    2.758578   -1.609003
C        1.790143   -0.224228    0.069973
C        3.181702   -0.199400    0.270265
N        1.017179   -1.320181    0.008225
C        3.795430   -1.453280    0.431120
C        1.640391   -2.502223    0.168757
C        3.016892   -2.604533    0.382993
H        4.867885   -1.514899    0.591215
H        1.021929   -3.388740    0.120897
H        3.462391   -3.585381    0.505643
C        3.860853    1.082723    0.291538
H        4.935131    1.091408    0.444747
C        3.180607    2.248393    0.121394
H        3.690147    3.205409    0.133485
Ni      -0.951214   -0.863836   -0.301862
C       -3.229074    0.068978    1.166867
C       -3.014602   -0.250418   -0.312323
H       -3.297074   -0.863462    1.743014
H       -2.366291    0.608822    1.576275
H       -2.693829    0.592635   -0.922137
H       -3.954066   -0.572652   -0.759035
C       -4.515922    0.881699    1.404149
H       -4.503602    1.834821    0.861747
H       -5.399634    0.326166    1.070471
H       -4.642127    1.104772    2.468978
C       -1.362421   -2.767137   -0.510612
C       -2.659615   -2.277299   -0.755359
H       -1.172759   -3.280197    0.431493
H       -0.752324   -3.077293   -1.357977
H       -3.437097   -2.498710   -0.031309
H       -3.005484   -2.207338   -1.782719

36
Ni-D-c_192, G=-840.042361 a.u., freq(imag)=i366.85
C        1.669879    2.744250    0.078761
C        2.247452    0.295717    0.212816
C        3.596044    0.185241    0.504622
C        0.494206    3.383427   -0.166309
C        0.066469    1.147746   -0.204892
H        0.262245    4.435152   -0.232816
N       -0.471302    2.400724   -0.337254
N        1.383295    1.394834    0.049107
C       -1.860659    2.708712   -0.649001
H       -2.530150    2.268327    0.092046
H       -1.988611    3.793196   -0.635138
H       -2.128312    2.338745   -1.642976
C        2.635261   -1.846013    0.250705
H        2.426495   -2.904343    0.180111
C        3.841522   -1.215176    0.527194
H        4.789571   -1.700190    0.722486
H        2.661434    3.124191    0.265393
H        4.304810    0.984550    0.678761
N        1.647645   -0.914335    0.054649
Ni      -0.246452   -0.866722   -0.290622
C       -2.766529   -0.442175    1.074676
C       -2.409796   -0.729168   -0.384897
H       -2.640427   -1.356151    1.672196
H       -2.064819    0.284497    1.501445
H       -2.239068    0.167172   -0.980827
H       -3.251860   -1.224026   -0.871253
C       -4.211793    0.056463    1.253790
H       -4.394936    0.982042    0.693332
H       -4.932255   -0.688752    0.894589
H       -4.434629    0.256337    2.308756
C       -0.225883   -2.819957   -0.473139
C       -1.596783   -2.599253   -0.735065
H        0.069773   -3.248550    0.481679
H        0.452626   -3.002149   -1.302697
H       -2.321801   -2.981202   -0.020817
H       -1.933242   -2.648062   -1.767913

38
Ni-D-c_193, G=-916.249570 a.u., freq(imag)=i359.33
C        2.164640    1.874993   -0.024839
C        1.788917   -0.497037    0.085680
C        3.133565   -0.793184    0.283217
C        4.028871    0.324405    0.327014
C        3.564542    1.617726    0.177294
C        1.295213    2.934889   -0.221475
C        0.002840    1.031183   -0.256519
H        5.094329    0.168429    0.478012
H        4.250027    2.457475    0.209856
H        1.470830    3.997421   -0.279140
N        0.015801    2.396056   -0.359483
N        1.318874    0.769315   -0.058385
C       -1.161176    3.232602   -0.542450
H       -1.435137    3.729127    0.394787
H       -0.959202    3.993641   -1.301985
H       -1.993736    2.614142   -0.874045
C        1.800817   -2.629412    0.218311
H        1.402217   -3.635442    0.227751
C        3.122359   -2.231031    0.371284
H        3.968511   -2.887878    0.526333
N        0.956589   -1.536468    0.037629
Ni      -0.888973   -0.910605   -0.254342
C       -3.152218    0.397573    1.012538
C       -2.897309   -0.140252   -0.394915
H       -3.368559   -0.438054    1.693271
H       -2.247785    0.875479    1.404798
H       -2.446803    0.586655   -1.073614
H       -3.847649   -0.408469   -0.858263
C       -4.330452    1.386442    1.065183
H       -4.154567    2.257673    0.422248
H       -5.260550    0.912273    0.728223
H       -4.492447    1.753344    2.085800
C       -1.427789   -2.792393   -0.276541
C       -2.685517   -2.203038   -0.537596
H       -1.221547   -3.199986    0.710872
H       -0.867758   -3.236251   -1.095929
H       -3.458329   -2.278653    0.222915
H       -3.063272   -2.247116   -1.555769

35
Ni-D-c_194, G=-822.855424 a.u., freq(imag)=i308.14
C        0.973883    1.635451   -0.117837
C        1.047231    3.037503   -0.166439
C       -0.264404    3.484746   -0.378407
C       -1.070790    2.338396   -0.448160
N       -0.328758    1.217788   -0.291143
H        1.936989    3.646137   -0.062628
H       -0.600895    4.509726   -0.469994
H       -2.142833    2.295282   -0.595871
C        1.949751    0.613851    0.070308
C        3.326330    0.852709    0.280121
N        1.464322   -0.669410    0.042068
C        4.190885   -0.207806    0.465846
H        3.681934    1.877284    0.294065
C        2.325511   -1.688317    0.229557
C        3.683767   -1.516305    0.443926
H        5.250368   -0.028949    0.628684
H        1.903607   -2.685026    0.205792
H        4.323072   -2.380242    0.588605
Ni      -0.508697   -0.737694   -0.274404
C       -3.041024   -0.127656    1.007462
C       -2.635244   -0.513827   -0.413980
H       -3.094576   -1.030152    1.633731
H       -2.282316    0.518569    1.459175
H       -2.422398    0.333887   -1.065643
H       -3.457344   -1.044452   -0.896137
C       -4.406592    0.581067    1.049295
H       -4.388054    1.512914    0.471967
H       -5.198071   -0.053797    0.631601
H       -4.685967    0.832900    2.079236
C       -0.500139   -2.699826   -0.323529
C       -1.859355   -2.476368   -0.612507
H       -0.224909   -3.069421    0.663323
H        0.172506   -2.964883   -1.137242
H       -2.603845   -2.758045    0.126213
H       -2.191545   -2.576644   -1.641989

35
Ni-D-c_195, G=-843.096557 a.u., freq(imag)=i300.59
C        2.145044   -2.357709    0.318003
C        3.438373   -1.986048    0.483841
C        3.483226   -0.558991    0.380147
C        2.206909   -0.132314    0.155574
O        1.365743   -1.234096    0.113370
H        1.627714   -3.301982    0.315703
H        4.272507   -2.649550    0.662440
H        4.362517    0.063458    0.465930
C        1.543820    1.140070   -0.031466
C        2.256109    2.346472   -0.015767
N        0.197432    1.095505   -0.217417
C        1.570197    3.540805   -0.192163
H        3.330113    2.336936    0.133292
C       -0.447388    2.264424   -0.382541
C        0.186999    3.500584   -0.377877
H        2.103479    4.486161   -0.184041
H       -1.520796    2.208719   -0.521079
H       -0.393868    4.405455   -0.517075
Ni      -0.594571   -0.842452   -0.245846
C       -2.910705    0.270111    0.968372
C       -2.587882   -0.226879   -0.440942
H       -3.213667   -0.582281    1.589795
H       -2.028385    0.701330    1.455242
H       -2.157685    0.508276   -1.129191
H       -3.504407   -0.546383   -0.934939
C       -4.052164    1.304599    0.959868
H       -3.792343    2.194290    0.374203
H       -4.966991    0.880382    0.531430
H       -4.278183    1.631198    1.980115
C       -0.989917   -2.739998   -0.309783
C       -2.284054   -2.284386   -0.634523
H       -0.811126   -3.146801    0.685933
H       -0.359563   -3.129148   -1.109447
H       -3.081441   -2.424288    0.088931
H       -2.599237   -2.327307   -1.673073

37
Ni-D-c_196, G=-919.283639 a.u., freq(imag)=i330.68
C        4.097102   -0.359890    0.303517
C        2.894231   -1.084983    0.264445
C        1.621887   -0.533736    0.062006
C        4.278549    1.017269    0.153362
C        1.165409    0.752337   -0.142234
C        3.347821    2.047438   -0.072644
C        1.959719    1.967895   -0.209382
H        4.999141   -0.943336    0.470871
H        5.311260    1.348155    0.222108
H        3.772984    3.045921   -0.151528
O        0.666243   -1.520200    0.079807
N       -0.148171    1.002125   -0.311452
C       -0.238133    2.363255   -0.490604
H       -1.202591    2.829615   -0.649009
C        1.337561   -2.724848    0.298029
C        2.664073   -2.510835    0.413796
H        3.415573   -3.268590    0.586946
H        0.711957   -3.602071    0.338747
C        0.997587    2.988612   -0.437647
H        1.190741    4.046656   -0.548613
Ni      -1.268784   -0.689708   -0.248053
C       -3.270117    0.932131    0.998592
C       -3.115110    0.348751   -0.404569
H       -3.780526    0.205143    1.643244
H       -2.294146    1.121679    1.459170
H       -2.523663    0.955335   -1.097740
H       -4.089850    0.255395   -0.881906
C       -4.087662    2.236805    0.973941
H       -3.602216    3.006995    0.363285
H       -5.090476    2.069512    0.565178
H       -4.199734    2.635990    1.987275
C       -2.086018   -2.427751   -0.219662
C       -3.257201   -1.688084   -0.530748
H       -1.981115   -2.843272    0.783735
H       -1.603213   -2.991695   -1.019226
H       -4.049124   -1.648097    0.211681
H       -3.610008   -1.710981   -1.558206

33
Ni-D-c_197, G=-804.577698 a.u., freq(imag)=i347.47
C        2.556735   -1.800968    0.324901
C        3.758184   -1.201738    0.503204
C        3.562860    0.216120    0.391625
C        2.233571    0.428827    0.147159
O        1.597847   -0.818036    0.102727
H        2.201849   -2.816943    0.322043
H        4.692810   -1.710654    0.696345
H        4.316260    0.984688    0.482692
C        1.327057    1.511682   -0.067870
C        1.504847    2.897229   -0.119390
N       -0.001791    1.187720   -0.273705
C        0.229762    3.442641   -0.368085
H        2.437548    3.432468    0.007114
C       -0.655968    2.367312   -0.455067
H       -0.022130    4.490563   -0.471840
H       -1.724029    2.397969   -0.633360
Ni      -0.380812   -0.735304   -0.251329
C       -2.892343    0.056725    0.949532
C       -2.490630   -0.404619   -0.451019
H       -3.061291   -0.818811    1.592416
H       -2.081867    0.631347    1.407618
H       -2.145446    0.397442   -1.106504
H       -3.352973   -0.834864   -0.961614
C       -4.173304    0.908570    0.926080
H       -4.035131    1.816662    0.328165
H       -5.016129    0.350906    0.498829
H       -4.453332    1.216968    1.939861
C       -0.542484   -2.666407   -0.243991
C       -1.886351   -2.351414   -0.575338
H       -0.319899   -3.034937    0.757658
H        0.118617   -3.022694   -1.033908
H       -2.662122   -2.597563    0.145022
H       -2.191848   -2.487545   -1.609653

39
Ni-D-s_001, G=-895.733495 a.u., freq(imag)=i280.42
C        3.779309    0.290998    0.568981
C        3.080616    1.453565    0.490154
C        1.646507   -0.290436    0.033463
N        2.903240   -0.750375    0.292971
H        4.820398    0.121480    0.795500
H        3.380372    2.478557    0.634321
C        0.593277    3.216514   -0.009642
C       -0.724095    3.465422   -0.227112
H        1.432176    3.878034    0.131462
H       -1.249409    4.404623   -0.305357
N        0.677246    1.837005    0.001641
N        1.799475    1.056435    0.159203
N       -1.371859    2.242380   -0.343230
C       -0.506854    1.196624   -0.204967
C        3.333852   -2.151675    0.318083
H        3.179976   -2.617013   -0.655733
H        4.397330   -2.176298    0.558211
H        2.786030   -2.701977    1.084708
C       -2.814797    2.154685   -0.591483
H       -3.008333    1.711915   -1.570800
H       -3.299101    1.565510    0.187466
H       -3.225116    3.165290   -0.575727
Ni      -0.215372   -0.822536   -0.338999
C       -2.314525   -1.220982   -0.312719
C       -2.575787   -1.159542    1.192228
H       -2.970548   -1.962938   -0.764660
H       -2.527855   -0.298956   -0.847047
H       -2.074078   -0.292682    1.640905
H       -2.140404   -2.041854    1.681295
C       -4.080190   -1.115675    1.523193
H       -4.569985   -0.240931    1.078130
H       -4.592883   -2.006848    1.143955
H       -4.238932   -1.071742    2.606198
C       -0.987444   -2.799655   -1.012316
C        0.391075   -2.660603   -0.795793
H       -1.377584   -2.752764   -2.024459
H       -1.551128   -3.428791   -0.332478
H        1.050895   -2.523035   -1.649691
H        0.826209   -3.152104    0.069259

41
Ni-D-s_002, G=-971.939059 a.u., freq(imag)=i299.76
C        3.326643   -1.409129    0.384672
C        3.095458   -0.055759    0.286051
C        1.074960   -1.181594    0.019003
N        2.107874   -2.060206    0.222913
H        4.243631   -1.951642    0.553079
C        1.707491    2.381007   -0.048924
C        0.666876    3.259493   -0.247508
H        0.661696    4.336723   -0.305894
N        1.062196    1.155384   -0.076054
N        1.728988   -0.007903    0.071152
N       -0.498106    2.509950   -0.373633
C       -0.268752    1.161218   -0.266114
C        1.980194   -3.519133    0.276564
H        1.618945   -3.902962   -0.679066
H        2.961995   -3.945850    0.484014
H        1.291847   -3.805936    1.073368
C       -1.809149    3.119883   -0.613219
H       -2.173250    2.855229   -1.608786
H       -2.520456    2.783408    0.141917
H       -1.707070    4.203854   -0.548119
C        3.135747    2.377776    0.165666
H        3.662656    3.324280    0.194310
C        3.806261    1.201048    0.330969
H        4.877393    1.190977    0.494548
Ni      -0.875315   -0.851375   -0.301390
C       -2.940008   -0.285298   -0.337551
C       -3.188397    0.026607    1.137364
H       -3.847839   -0.685405   -0.786012
H       -2.680975    0.581538   -0.944949
H       -2.356717    0.605459    1.558404
H       -3.223155   -0.907108    1.715056
C       -4.512818    0.782362    1.358081
H       -4.534013    1.735147    0.815051
H       -5.366678    0.189410    1.011396
H       -4.664227    0.999637    2.421058
C       -2.448666   -2.345296   -0.776101
C       -1.139590   -2.798487   -0.539379
H       -2.801646   -2.271477   -1.800139
H       -3.214507   -2.577493   -0.043951
H       -0.516983   -3.073063   -1.387747
H       -0.926004   -3.314980    0.393301

23
Ni-D-s_003, G=-1363.809649 a.u., freq(imag)=i244.47
C       -2.586906   -1.451951   -0.174268
H       -3.265028   -2.282235   -0.333426
C       -2.985681   -0.305238    0.359361
H       -4.004556   -0.113078    0.673043
Cl      -1.922915    1.063352    0.640059
Cl      -0.953375   -1.767892   -0.685068
Ni       0.238275    0.591268   -0.142143
C        2.088133   -0.139587   -0.488161
C        2.247754   -0.827975    0.864718
H        3.056220    0.122929   -0.909273
H        1.573113   -0.720812   -1.270208
H        1.280835   -1.012558    1.357396
H        2.818770   -0.177145    1.536445
C        2.975589   -2.178679    0.699891
H        2.407334   -2.867300    0.065277
H        3.965046   -2.039885    0.252256
H        3.108193   -2.651576    1.677805
C        1.914471    1.969459   -0.546804
C        0.651199    2.487016   -0.176203
H        2.210104    2.024234   -1.590702
H        2.728506    2.031685    0.169675
H        0.004428    2.908507   -0.945534
H        0.514890    2.880641    0.831172

29
Ni-D-s_004, G=-1517.426992 a.u., freq(imag)=i254.65
C        3.096708    1.610363   -0.407949
C        1.990140    0.795138   -0.178956
C        2.166077   -0.524814    0.231053
C        3.440513   -1.052540    0.418724
C        4.548183   -0.235248    0.190095
C        4.376726    1.087882   -0.220458
H        2.952909    2.636530   -0.728484
H        3.561405   -2.082198    0.737936
H        5.544611   -0.639835    0.334028
H        5.239475    1.721312   -0.398734
Cl       0.775338   -1.582428    0.546780
Cl       0.376770    1.464029   -0.417322
Ni      -1.217476   -0.591840   -0.178071
C       -2.865319    0.550430   -0.504764
C       -2.983631    1.191190    0.874862
H       -3.833943    0.508342   -0.998893
H       -2.198221    1.059221   -1.218737
H       -2.033054    1.168925    1.425697
H       -3.703774    0.624008    1.476133
C       -3.450527    2.656436    0.753820
H       -2.731699    3.262579    0.191681
H       -4.419526    2.721224    0.247846
H       -3.557605    3.097491    1.749735
C       -3.157184   -1.550328   -0.626690
C       -2.056382   -2.342667   -0.231242
H       -3.425680   -1.524176   -1.678870
H       -3.984626   -1.429046    0.066060
H       -1.504483   -2.898980   -0.988296
H       -2.034113   -2.756135    0.777131

23
Ni-D-s_005, G=-643.076267 a.u., freq(imag)=i261.64
C       -2.339810   -1.629254   -0.171809
H       -2.817785   -2.586563   -0.328424
C       -2.910053   -0.514398    0.249816
H       -3.941530   -0.338377    0.516588
F       -2.115225    0.612510    0.384214
F       -1.004497   -1.612438   -0.451914
Ni      -0.137274    0.549945   -0.100342
C        1.741120    0.008599   -0.555994
C        2.047517   -0.861846    0.661888
H        2.656676    0.334633   -1.047051
H        1.154946   -0.488430   -1.356206
H        1.133089   -1.168383    1.189593
H        2.642149   -0.284421    1.378958
C        2.820558   -2.126709    0.240339
H        2.234149   -2.743233   -0.449422
H        3.764209   -1.867258   -0.250962
H        3.053486   -2.732804    1.121164
C        1.497613    2.008595   -0.229939
C        0.202201    2.391390    0.228294
H        1.784948    2.313507   -1.232714
H        2.312390    1.993639    0.489601
H       -0.451440    2.951057   -0.442073
H        0.040998    2.559259    1.294234

29
Ni-D-s_006, G=-796.701341 a.u., freq(imag)=i264.06
C        2.819028    1.585869   -0.365572
C        1.756609    0.714399   -0.214925
C        1.960149   -0.602383    0.157911
C        3.217632   -1.117125    0.398202
C        4.302477   -0.244359    0.249781
C        4.105144    1.087198   -0.126697
H        2.642526    2.615002   -0.659286
H        3.342482   -2.154586    0.688956
H        5.306111   -0.614019    0.430552
H        4.957058    1.749527   -0.237713
F        0.456626    1.110691   -0.427974
F        0.826727   -1.404762    0.283073
Ni      -1.006955   -0.650368   -0.137985
C       -2.605489    0.515260   -0.508060
C       -2.593486    1.369260    0.758682
H       -3.585098    0.531275   -0.983127
H       -1.902110    0.840109   -1.300237
H       -1.621381    1.331830    1.269623
H       -3.333488    0.977963    1.466347
C       -2.917652    2.837949    0.423561
H       -2.170947    3.267227   -0.253174
H       -3.900541    2.927624   -0.051039
H       -2.928458    3.437222    1.339197
C       -3.037670   -1.471934   -0.280532
C       -1.939916   -2.286327    0.123649
H       -3.422084   -1.610087   -1.287567
H       -3.791730   -1.220963    0.461087
H       -1.518395   -2.997081   -0.588246
H       -1.830348   -2.550948    1.176322

31
Ni-D-s_007, G=-632.715848 a.u., freq(imag)=i259.62
N        0.130402    1.691914   -0.344694
C        1.256505    2.217771   -0.028864
H        1.440687    3.293109   -0.068213
C        2.324503    1.308963    0.394810
H        3.282526    1.708237    0.731541
N        2.081872    0.048344    0.354015
C       -0.939727    2.573067   -0.802478
H       -1.184252    2.329781   -1.842138
H       -1.834551    2.403902   -0.197033
H       -0.655124    3.628375   -0.740809
C        3.125294   -0.873299    0.802284
H        2.748355   -1.451747    1.651000
H        3.364839   -1.571455   -0.003845
H        4.033062   -0.340762    1.102415
Ni       0.228167   -0.394245   -0.230526
C       -1.838992   -0.563207   -0.468831
C       -2.282878   -0.269537    0.963432
H       -2.537446   -1.254507   -0.936259
H       -1.809722    0.301195   -1.135705
H       -1.629964    0.470383    1.445385
H       -2.201900   -1.183547    1.565708
C       -3.740652    0.229915    1.014599
H       -3.872065    1.159776    0.449091
H       -4.425844   -0.514148    0.594138
H       -4.042953    0.420685    2.049506
C       -0.678942   -2.370645   -0.773755
C        0.669788   -2.298529   -0.395078
H       -0.934820   -2.431725   -1.827249
H       -1.385755   -2.840526   -0.098115
H        1.437094   -2.317694   -1.167682
H        0.963839   -2.679286    0.581022

37
Ni-D-s_008, G=-861.367644 a.u., freq(imag)=i219.37
C       -1.150182    2.162556   -0.259175
C       -0.798961    3.508341   -0.306104
C        0.551156    3.843337   -0.272796
C        1.487168    2.819160   -0.168225
C        1.057192    1.489540   -0.108252
N       -0.258120    1.162373   -0.175932
H        0.873239    4.878737   -0.320343
H       -2.195183    1.882604   -0.287135
H       -1.573479    4.264552   -0.370969
H        2.542051    3.059800   -0.132988
C        1.986094    0.355970    0.067037
C        3.362862    0.524583    0.245129
N        1.413073   -0.875448    0.085144
C        4.174020   -0.584620    0.461683
H        3.802598    1.513551    0.225673
C        2.207614   -1.938945    0.308756
C        3.581556   -1.843121    0.503316
H        5.243393   -0.463654    0.602401
H        1.732043   -2.908659    0.333739
H        4.161701   -2.741864    0.681130
Ni      -0.574143   -0.889088   -0.258121
C       -2.630822   -0.620840   -0.414252
C       -3.035205   -0.318869    1.028928
H       -3.437317   -1.164515   -0.903546
H       -2.458303    0.241198   -1.062523
H       -2.283245    0.293147    1.541270
H       -3.087275   -1.260983    1.590768
C       -4.407402    0.377872    1.112448
H       -4.404768    1.344941    0.595170
H       -5.191013   -0.237922    0.657245
H       -4.684185    0.558461    2.156550
C       -1.871394   -2.659542   -0.819793
C       -0.535121   -2.862190   -0.488023
H       -2.168383   -2.616976   -1.863043
H       -2.644394   -2.968914   -0.125048
H        0.192582   -3.012513   -1.282703
H       -0.300178   -3.294390    0.483175

39
Ni-D-s_009, G=-937.589138 a.u., freq(imag)=i236.84
C        0.029116    3.464207   -0.393191
C        1.398765    3.364151   -0.262624
C        1.982694    2.087161   -0.112548
C        1.114812    0.967233   -0.113089
C       -0.748947    2.293582   -0.380277
C        3.394214    1.882894    0.044630
C        1.654749   -0.349298    0.049232
C        3.050758   -0.520974    0.218212
C        3.906868    0.630579    0.205043
C        3.530001   -1.836735    0.398436
H        4.593897   -2.010788    0.531625
C        2.630898   -2.883061    0.406876
C        1.263403   -2.617767    0.224416
H        4.047234    2.750441    0.038126
H       -0.460485    4.425440   -0.504493
H        2.028792    4.249014   -0.269571
H       -1.825639    2.369262   -0.475833
H        4.975369    0.482570    0.329452
H        2.955835   -3.907938    0.548588
H        0.558326   -3.437915    0.225864
N        0.771969   -1.390112    0.043029
N       -0.237221    1.071134   -0.250512
Ni      -1.136468   -0.808790   -0.259806
C       -3.029264    0.058575   -0.390736
C       -3.283198    0.546272    1.035607
H       -3.976799   -0.225438   -0.845699
H       -2.607590    0.790521   -1.084160
H       -2.365323    0.919224    1.504608
H       -3.612064   -0.301094    1.651794
C       -4.367635    1.639799    1.087700
H       -4.077321    2.528227    0.513943
H       -5.315640    1.275892    0.675923
H       -4.547745    1.954067    2.121166
C       -2.934558   -2.115846   -0.657429
C       -1.700927   -2.700571   -0.370279
H       -3.268682   -2.055149   -1.688428
H       -3.722926   -2.143806    0.087047
H       -1.108838   -3.107630   -1.187553
H       -1.543015   -3.137129    0.614654

37
Ni-D-s_010, G=-786.293607 a.u., freq(imag)=i242.54
C       -3.287304    0.831898    0.461745
C       -1.892386    0.504154    0.231739
C       -4.247793   -0.100613    0.243819
C       -1.550833   -0.895550   -0.173913
C       -2.639427   -1.826553   -0.412604
C       -3.922344   -1.438954   -0.206424
H       -5.292515    0.157797    0.387215
H       -4.734525   -2.136039   -0.388738
N       -0.275200   -1.161015   -0.238766
N       -0.872499    1.308961    0.354953
H       -3.566402    1.835033    0.756534
H       -2.424040   -2.824601   -0.771900
C       -1.039530    2.649894    0.912251
H       -0.203335    2.850715    1.585415
H       -1.015440    3.396801    0.111115
H       -1.965029    2.764764    1.478056
C        0.149206   -2.529453   -0.528535
H        0.173313   -2.705879   -1.611732
H        1.152946   -2.688875   -0.135218
H       -0.509780   -3.268106   -0.066127
Ni       0.848914    0.559958   -0.226392
C        2.637580   -0.487903   -0.457139
C        2.866657   -0.847333    1.010999
H        3.597481   -0.338174   -0.947181
H        2.128549   -1.243124   -1.057775
H        1.923451   -1.084668    1.520730
H        3.287123    0.020419    1.536099
C        3.839292   -2.034388    1.163585
H        3.453233   -2.939634    0.680804
H        4.811837   -1.806180    0.713931
H        4.001461   -2.261889    2.222358
C        2.660396    1.616905   -1.037466
C        1.533074    2.361246   -0.669978
H        2.831781    1.376053   -2.082341
H        3.553457    1.693701   -0.426721
H        0.841981    2.701484   -1.439469
H        1.579229    2.965858    0.232137

35
Ni-D-s_011, G=-860.084435 a.u., freq(imag)=i196.57
C       -2.406385   -1.525473   -0.409980
C       -1.276882   -0.648427   -0.125469
C       -3.678725   -1.046645   -0.334467
C       -1.520522    0.728066    0.223802
C       -2.908211    1.197712    0.293205
C       -3.939728    0.357215    0.024950
C       -2.776119    2.612050    0.664714
H       -3.582429    3.315559    0.820132
C       -1.444391    2.839979    0.769654
H       -4.532228   -1.688223   -0.536002
H       -4.973323    0.688906    0.065220
H       -0.934921    3.758471    1.027855
N       -0.659672    1.672777    0.492048
C       -0.465308   -2.649510   -0.606396
H        0.333471   -3.360926   -0.757293
N       -0.140072   -1.303647   -0.236796
C       -1.803364   -2.820405   -0.719604
H       -2.324345   -3.729288   -0.986339
Ni       1.540198   -0.500307    0.073512
C        3.059905    0.833560    0.144460
C        2.520314    1.051593   -1.274679
H        4.143421    0.922086    0.144348
H        2.631592    1.534105    0.866994
H        1.461616    0.700746   -1.417957
H        3.124005    0.501318   -2.002452
C        2.472605    2.554778   -1.618658
H        1.807201    3.087140   -0.932881
H        3.471925    2.995142   -1.550046
H        2.105875    2.697224   -2.639691
C        3.336894   -0.846310    1.213392
C        2.184678   -1.680355    1.424069
H        3.661979   -0.228649    2.046860
H        4.155347   -1.270632    0.637217
H        1.604429   -1.554569    2.337187
H        2.190495   -2.690699    1.017797

37
Ni-D-s_012, G=-899.052241 a.u., freq(imag)=i330.63
C        4.032674   -0.414511    0.325114
C        2.830946   -1.129823    0.272998
C        1.533960   -0.551191    0.053640
C        4.246060    0.964778    0.181357
C        1.155815    0.773436   -0.146033
C        3.345775    2.016129   -0.050809
C        1.955678    1.968250   -0.202817
H        4.930165   -1.006809    0.500410
H        5.286758    1.271466    0.263239
H        3.797179    3.005257   -0.121246
C       -0.237637    2.398558   -0.504187
H       -1.197446    2.874298   -0.670176
C        1.001682    3.009985   -0.439578
H        1.208912    4.066700   -0.545883
N       -0.156715    1.034933   -0.325358
C        2.568104   -2.532309    0.410432
H        3.296083   -3.312645    0.588773
C        1.202476   -2.693900    0.270241
H        0.635333   -3.615364    0.313987
N        0.564039   -1.492674    0.052470
Ni      -1.202037   -0.717018   -0.247253
C       -3.028491    0.367470   -0.414875
C       -3.209293    0.960750    0.981782
H       -4.003076    0.246640   -0.889646
H       -2.457996    1.006735   -1.093861
H       -2.237149    1.190580    1.430349
H       -3.683663    0.217221    1.638181
C       -4.077948    2.230862    0.967168
H       -3.622384    3.018217    0.354735
H       -5.074488    2.026092    0.556528
H       -4.207156    2.629963    1.980147
C       -3.150579   -1.716035   -0.502758
C       -2.003982   -2.489269   -0.201390
H       -3.518236   -1.730700   -1.525334
H       -3.933977   -1.638845    0.246248
H       -1.522903   -3.054152   -0.997141
H       -1.881644   -2.893037    0.802300

39
Ni-D-s_013, G=-825.179526 a.u., freq(imag)=i291.25
C        4.281679   -0.537868    0.050552
C        3.028829   -1.127672    0.187851
C        1.711839   -0.591888    0.175072
C        4.632333    0.798129   -0.125808
C        1.376493    0.835679   -0.053852
C        3.733907    1.859894   -0.222329
C        2.344039    1.873198   -0.186777
H        5.112809   -1.241372    0.089815
H        5.691276    1.032132   -0.197206
H        4.184310    2.843094   -0.355894
N        0.063743    1.076593   -0.075497
N        0.637556   -1.356828    0.393206
C        0.847123   -2.722772    0.849095
H        1.179687   -3.398660    0.044407
H        1.599291   -2.762122    1.647833
H       -0.079888   -3.122501    1.257056
H        3.072413   -2.203435    0.307012
H        1.926091    2.864978   -0.302033
C       -0.358189    2.467456   -0.108324
H        0.131822    3.054728    0.680803
H       -0.142037    2.957097   -1.071155
H       -1.430723    2.542105    0.064191
Ni      -1.043041   -0.581005   -0.165881
C       -2.815448    0.512499   -0.606747
C       -3.324188    0.911765    0.778627
H       -3.665333    0.392840   -1.281004
H       -2.186643    1.258925   -1.091358
H       -2.486804    1.143647    1.447949
H       -3.840571    0.055080    1.235515
C       -4.296923    2.104323    0.741011
H       -3.816839    3.000737    0.330004
H       -5.168948    1.881342    0.113742
H       -4.659989    2.350776    1.746141
C       -2.858998   -1.603644   -0.962273
C       -1.842465   -2.383824   -0.397075
H       -2.915969   -1.506222   -2.043057
H       -3.817554   -1.552017   -0.455635
H       -1.139104   -2.904149   -1.041667
H       -2.011442   -2.828856    0.581092

39
Ni-D-s_014, G=-712.444238 a.u., freq(imag)=i281.70
C        1.482249    1.999960    0.105462
H        1.776147    3.049502    0.110065
C        2.309936    1.049577    0.512455
H        3.313125    1.279711    0.869101
N        0.145391    1.695405   -0.355057
N        1.923319   -0.347751    0.520038
C       -0.804370    2.496940    0.469007
H       -0.604058    3.570401    0.354356
H       -1.830087    2.303116    0.151387
H       -0.694044    2.224253    1.519971
C        1.806899   -0.795393    1.945498
H        1.557501   -1.857581    1.969949
H        2.754632   -0.638529    2.477114
H        1.020468   -0.225378    2.443182
C        0.035372    2.117738   -1.785021
H       -0.977898    1.929002   -2.146807
H        0.251033    3.189292   -1.892163
H        0.745054    1.547436   -2.387526
C        3.018948   -1.120543   -0.138527
H        3.977957   -0.909840    0.351851
H        2.817284   -2.188489   -0.059566
H        3.084969   -0.835784   -1.190262
Ni       0.024598   -0.456438   -0.303868
C       -2.066578   -0.414691   -0.519516
C       -2.526791   -0.501507    0.933855
H       -2.794177   -0.889246   -1.176901
H       -1.974586    0.603221   -0.898908
H       -1.822343    0.007041    1.605772
H       -2.543879   -1.551603    1.253140
C       -3.931833    0.099765    1.129683
H       -3.959573    1.162028    0.860926
H       -4.670715   -0.420138    0.510054
H       -4.245820    0.010360    2.174917
C       -1.052803   -2.217560   -1.170344
C        0.266102   -2.368151   -0.718781
H       -1.241406   -2.061402   -2.228463
H       -1.851022   -2.716266   -0.631897
H        1.068215   -2.364843   -1.453483
H        0.450710   -2.946380    0.185002

45
Ni-D-s_015, G=-866.048296 a.u., freq(imag)=i268.65
C       -3.228392    0.815126    0.571211
C       -1.915547    0.446889    0.243891
C       -1.656324   -0.853770   -0.188657
C       -2.714139   -1.763249   -0.324091
C       -4.018127   -1.386346   -0.019185
C       -4.274388   -0.093188    0.438535
H       -3.446562    1.813012    0.934036
H       -2.523419   -2.774395   -0.667768
H       -4.827351   -2.100668   -0.132868
H       -5.285185    0.210465    0.691800
C       -0.161782   -1.716773   -1.887081
H        0.871980   -1.989098   -2.108361
H       -0.795106   -2.590992   -2.076262
H       -0.469248   -0.905932   -2.550759
C       -1.171128    2.709948   -0.218384
H       -0.351026    3.413699   -0.090996
H       -1.382993    2.579472   -1.281186
H       -2.051574    3.134239    0.272108
N       -0.272060   -1.258961   -0.467495
N       -0.796733    1.393112    0.378987
C       -0.494364    1.592580    1.833661
H        0.350134    2.276967    1.936426
H       -1.362328    2.012220    2.356681
H       -0.240491    0.633502    2.289267
C        0.085778   -2.375738    0.456237
H       -0.540757   -3.256068    0.276248
H        1.126585   -2.666489    0.310084
H       -0.054873   -2.048730    1.488135
Ni       0.931436    0.503314   -0.355260
C        2.722850   -0.599574   -0.360745
C        3.062488   -0.641126    1.127259
H        3.634047   -0.590234   -0.958213
H        2.173690   -1.470831   -0.713352
H        2.153127   -0.703080    1.740084
H        3.561546    0.291949    1.419662
C        3.982448   -1.827481    1.474700
H        3.510559   -2.788046    1.237745
H        4.923217   -1.771326    0.916057
H        4.223952   -1.827218    2.542830
C        2.811876    1.432765   -1.166221
C        1.739349    2.254881   -0.807941
H        2.941204    1.131218   -2.201581
H        3.724589    1.476366   -0.583030
H        1.078687    2.619779   -1.590919
H        1.835372    2.888707    0.071823

23
Ni-D-s_016, G=-593.871678 a.u., freq(imag)=i254.59
C       -2.772966   -0.722976    0.256863
H       -3.838995   -0.816120    0.490766
C       -1.928077   -1.885562   -0.210644
H       -2.344688   -2.891524   -0.345171
O       -2.188944    0.357181    0.360572
O       -0.749715   -1.629965   -0.429626
Ni      -0.296425    0.457934   -0.076818
C        1.658239    0.155414   -0.576756
C        2.107854   -0.647416    0.640200
H        2.499568    0.665042   -1.041399
H        1.187771   -0.437093   -1.378231
H        1.262210   -1.120351    1.158507
H        2.580877    0.025175    1.365491
C        3.104693   -1.747115    0.223030
H        2.644253   -2.459585   -0.469463
H        3.985914   -1.316543   -0.264178
H        3.442261   -2.300492    1.104992
C        1.113110    2.166143   -0.237762
C       -0.207307    2.352014    0.236234
H        1.343806    2.479774   -1.251743
H        1.936826    2.241336    0.466178
H       -0.958706    2.785230   -0.423528
H       -0.385192    2.482241    1.304118

29
Ni-D-s_017, G=-747.475985 a.u., freq(imag)=i268.01
C        2.659579    1.695091   -0.375233
C        1.566549    0.762736   -0.235848
C        1.867165   -0.677755    0.165655
C        3.227458   -1.082244    0.403674
C        4.200101   -0.143946    0.253155
C        3.916887    1.239368   -0.134934
H        2.445794    2.718780   -0.663159
H        3.433295   -2.108123    0.689830
H        5.238535   -0.412708    0.422979
H        4.762429    1.914378   -0.229381
O        0.363025    1.017910   -0.413758
O        0.869081   -1.423700    0.257266
Ni      -0.860648   -0.652637   -0.118931
C       -2.518224    0.494786   -0.530083
C       -2.574513    1.342568    0.737497
H       -3.502786    0.412659   -0.985759
H       -1.856154    0.887616   -1.315928
H       -1.596397    1.401560    1.232796
H       -3.262025    0.879999    1.456160
C       -3.049626    2.772458    0.414535
H       -2.357114    3.275325   -0.268865
H       -4.041680    2.764147   -0.049818
H       -3.111336    3.365800    1.332497
C       -2.879534   -1.567446   -0.292051
C       -1.764913   -2.330522    0.130005
H       -3.238404   -1.702056   -1.308321
H       -3.646476   -1.316425    0.434774
H       -1.285926   -3.014845   -0.569414
H       -1.646020   -2.576514    1.185384

31
Ni-D-s_018, G=-786.413678 a.u., freq(imag)=i325.67
C        4.150140   -0.688737    0.384783
C        2.895755   -1.291499    0.405528
C        1.618737   -0.754723    0.137717
C        4.506785    0.628654    0.091760
C        1.318697    0.642912   -0.241684
C        3.647397    1.672975   -0.258434
C        2.264251    1.680812   -0.402942
H        4.976358   -1.351741    0.636442
H        5.566021    0.867632    0.141502
H        4.129560    2.630648   -0.448294
H        2.862853   -2.346779    0.666335
H        1.806066    2.625524   -0.686418
O        0.588933   -1.526179    0.222000
O        0.071689    0.885718   -0.430694
Ni      -1.059820   -0.687851   -0.161507
C       -2.727932    0.558655   -0.514247
C       -2.826992    1.369612    0.776480
H       -3.696326    0.530162   -1.015473
H       -2.031943    1.001133   -1.236091
H       -1.842124    1.456287    1.247527
H       -3.476909    0.848981    1.494169
C       -3.385102    2.780288    0.523222
H       -2.733656    3.342313   -0.155778
H       -4.384491    2.738773    0.072300
H       -3.462479    3.345563    1.459596
C       -3.116771   -1.449237   -0.303378
C       -2.063763   -2.305886    0.121033
H       -3.491411   -1.578800   -1.315816
H       -3.889226   -1.184619    0.414816
H       -1.652563   -3.033841   -0.576003
H       -1.976955   -2.570695    1.173917

31
Ni-D-s_019, G=-673.612724 a.u., freq(imag)=i274.60
C        2.587120    0.949914   -0.126703
H        3.666616    1.031643   -0.175624
C        1.738872    1.922527   -0.441117
H        2.044195    2.906866   -0.778390
O        2.075005   -0.295898    0.215312
C       -0.438487    2.810027   -0.114956
H       -0.223118    3.604288   -0.835552
H       -1.475373    2.495714   -0.218570
H       -0.245569    3.154533    0.904909
C        2.815602   -0.971605    1.267329
H        3.872942   -0.999387    0.990585
H        2.680458   -0.442466    2.214317
H        2.424799   -1.984224    1.331216
O        0.384408    1.656874   -0.413525
Ni       0.121118   -0.502316   -0.220305
C       -1.896994   -0.357932   -0.555435
C       -2.434686   -0.052531    0.840996
H       -2.657944   -0.847611   -1.161422
H       -1.585182    0.513624   -1.147763
H       -1.705799    0.512587    1.437381
H       -2.603081   -0.993336    1.379789
C       -3.761910    0.728545    0.780717
H       -3.648898    1.690980    0.268310
H       -4.529170    0.157071    0.247322
H       -4.131482    0.928657    1.791469
C       -1.061172   -2.287164   -0.780591
C        0.240186   -2.430352   -0.251422
H       -1.199763   -2.347996   -1.856532
H       -1.901849   -2.638961   -0.190931
H        1.071505   -2.631189   -0.926425
H        0.348928   -2.802324    0.767242

33
Ni-D-s_020, G=-824.825780 a.u., freq(imag)=i257.61
C        2.224998    0.256897    0.153540
C        3.521196   -0.074019    0.411555
C        3.570363   -1.499136    0.557272
C        2.313664   -1.969594    0.383796
O        1.453228   -0.904785    0.129652
H        4.349590    0.615023    0.493143
H        4.446093   -2.095736    0.770156
H        1.862973   -2.946625    0.404336
C        1.499388    1.469335   -0.083661
C        1.815382    2.793013   -0.180961
O        0.133172    1.305023   -0.262058
C        0.590851    3.492128   -0.432239
H        2.802066    3.223536   -0.086976
C       -0.398761    2.567098   -0.475668
H        0.470908    4.558166   -0.563762
H       -1.463919    2.612292   -0.630333
Ni      -0.531559   -0.789294   -0.249642
C       -2.494925   -0.257935   -0.416360
C       -2.787376    0.209035    1.008241
H       -3.407003   -0.604544   -0.899165
H       -2.085731    0.500977   -1.099648
H       -1.891950    0.615637    1.495014
H       -3.105603   -0.649544    1.612173
C       -3.901593    1.274604    1.028445
H       -3.620900    2.169376    0.461344
H       -4.830127    0.883039    0.599400
H       -4.108080    1.583830    2.057857
C       -2.080026   -2.320449   -0.668384
C       -0.759093   -2.702972   -0.351120
H       -2.394004   -2.345173   -1.707936
H       -2.866677   -2.512692    0.054855
H       -0.095871   -3.022318   -1.155126
H       -0.553733   -3.114935    0.637153

35
Ni-D-s_021, G=-901.043633 a.u., freq(imag)=i191.27
C        0.550436   -2.587170    0.630664
C        1.888935   -2.724545    0.682643
C        2.483217   -1.430643    0.411248
C        1.408465   -0.561936    0.205547
C        3.807287   -0.944008    0.331121
C        1.614938    0.774128   -0.080397
C        2.930557    1.262077   -0.162884
C        4.027989    0.396469    0.044946
C        2.773785    2.665698   -0.471194
H        3.558847    3.394659   -0.615304
C        1.443287    2.902952   -0.547165
H        4.643832   -1.615589    0.493071
H       -0.287410   -3.250429    0.771977
H        2.412708   -3.646016    0.897467
H        5.041285    0.779357   -0.019064
H        0.860559    3.788196   -0.749914
O        0.204581   -1.245121    0.343206
O        0.698089    1.755227   -0.311058
Ni      -1.509571   -0.490920   -0.167632
C       -3.178165    0.687199   -0.242508
C       -3.006475    0.475529    1.276809
H       -4.242826    0.761534   -0.453918
H       -2.686680    1.600500   -0.593350
H       -1.960589    0.225296    1.594735
H       -3.636366   -0.351937    1.617643
C       -3.352361    1.770797    2.039763
H       -2.693629    2.593056    1.743625
H       -4.386845    2.066819    1.840656
H       -3.243860    1.613513    3.116759
C       -3.043840   -0.555712   -1.697382
C       -1.750781   -1.181772   -1.902405
H       -3.309801    0.224319   -2.408260
H       -3.871401   -1.225029   -1.470996
H       -1.054058   -0.719615   -2.602126
H       -1.680796   -2.268084   -1.839342

37
Ni-D-s_022, G=-827.226301 a.u., freq(imag)=i269.72
C        2.645305    1.811401   -0.395713
C        1.636072    0.916159   -0.059550
C        1.947863   -0.420878    0.217267
C        3.257992   -0.875900    0.149560
C        4.273110    0.027300   -0.188028
C        3.968666    1.358179   -0.456226
H        2.419435    2.848877   -0.611654
H        3.499614   -1.912262    0.354802
H        5.298767   -0.322285   -0.240576
H        4.755862    2.056901   -0.719467
O        0.285051    1.230758    0.022592
O        0.852313   -1.219364    0.556000
C        1.118888   -2.446260    1.273872
H        0.169622   -2.770800    1.694277
H        1.513074   -3.206909    0.594562
H        1.830968   -2.240773    2.076236
C       -0.051807    2.627713    0.135421
H       -1.108910    2.672167    0.390548
H        0.539583    3.084311    0.933525
H        0.123795    3.143830   -0.812968
Ni      -0.889745   -0.595284   -0.190451
C       -2.606895    0.419938   -0.649770
C       -3.144159    0.733805    0.745523
H       -3.420642    0.372618   -1.371839
H       -1.903557    1.154362   -1.064656
H       -2.329228    0.858231    1.471748
H       -3.743540   -0.112648    1.103349
C       -4.024281    1.999359    0.743264
H       -3.469157    2.884007    0.410445
H       -4.884470    1.877181    0.076211
H       -4.403295    2.200341    1.750323
C       -2.576053   -1.631817   -1.168658
C       -1.523266   -2.375785   -0.592428
H       -2.579697   -1.470903   -2.243188
H       -3.559261   -1.688859   -0.712120
H       -0.751841   -2.794679   -1.238074
H       -1.711781   -2.915186    0.335212

33
Ni-D-s_023, G=-1282.044360 a.u., freq(imag)=i296.77
C        3.278714    1.973747    0.119298
C        1.928326    1.441157   -0.053189
C        2.503964    0.077650    0.250924
C        3.802745    0.728442    0.401303
H        4.794988    0.365130    0.640994
H        3.701494    2.968893    0.047171
P        1.496106   -1.256230    0.255517
P        0.297158    1.587077   -0.389868
C        2.380061   -2.833355    0.614272
H        1.937559   -3.319169    1.489355
H        2.297978   -3.513556   -0.239316
H        3.436706   -2.636444    0.812160
C       -0.191735    3.337307   -0.734847
H       -0.594674    3.418774   -1.749400
H       -0.965946    3.654165   -0.028944
H        0.670449    4.002220   -0.639186
Ni      -0.635929   -0.648415   -0.285834
C       -2.639695    0.070979   -0.378226
C       -2.860369    0.373046    1.099191
H       -3.564970   -0.255242   -0.847994
H       -2.293735    0.918063   -0.974322
H       -1.926065    0.668179    1.594776
H       -3.205217   -0.533294    1.612802
C       -3.905997    1.490334    1.288200
H       -3.581356    2.427484    0.821301
H       -4.867830    1.210644    0.844963
H       -4.068127    1.683862    2.353688
C       -2.272804   -2.025464   -0.844040
C       -1.015054   -2.587043   -0.546750
H       -2.561861   -1.908312   -1.883916
H       -3.087722   -2.207762   -0.152221
H       -0.372993   -2.900413   -1.367605
H       -0.890564   -3.131099    0.387494

39
Ni-D-s_024, G=-1285.721767 a.u., freq(imag)=i346.31
C        1.307727    2.342735    0.298385
H        1.447856    3.418609    0.407120
C        2.301040    1.481681    0.553568
H        3.285057    1.825944    0.874114
P       -0.312334    1.685836   -0.241243
P        2.004840   -0.314721    0.351115
C        2.393265   -1.024088    2.009580
H        2.360039   -2.116561    1.957018
H        3.390512   -0.717590    2.342236
H        1.653269   -0.688694    2.741550
C        3.414518   -0.868379   -0.700579
H        4.366645   -0.533772   -0.276030
H        3.425459   -1.960448   -0.763250
H        3.312255   -0.461014   -1.710514
C       -1.526036    2.547463    0.851634
H       -1.434416    3.634277    0.755179
H       -2.543998    2.257971    0.573165
H       -1.359309    2.265918    1.895045
C       -0.596076    2.479690   -1.885978
H       -1.591117    2.209872   -2.255124
H       -0.533112    3.570653   -1.817000
H        0.146513    2.121851   -2.604610
Ni      -0.101977   -0.607885   -0.323493
C       -2.257282   -0.882456   -0.535184
C       -2.666691   -0.946835    0.933582
H       -2.915907   -1.502552   -1.141042
H       -2.343621    0.114521   -0.973416
H       -2.031839   -0.297525    1.551210
H       -2.513791   -1.965170    1.313950
C       -4.142749   -0.557336    1.136509
H       -4.340873    0.467437    0.800788
H       -4.805950   -1.224553    0.574974
H       -4.417469   -0.622406    2.194679
C       -0.969448   -2.478166   -1.103574
C        0.398407   -2.484232   -0.723408
H       -1.206917   -2.409478   -2.161153
H       -1.651420   -3.093419   -0.526879
H        1.146627   -2.451749   -1.512631
H        0.683201   -3.048534    0.163148

45
Ni-D-s_025, G=-1439.332620 a.u., freq(imag)=i347.57
C        3.480220    0.647582   -0.501561
C        2.147836    0.317308   -0.212087
C        1.807693   -1.018429    0.075045
C        2.805858   -2.003943    0.071031
C        4.127094   -1.665883   -0.217416
C        4.464084   -0.339950   -0.505121
H        3.758292    1.673426   -0.727663
H        2.558545   -3.038456    0.293003
H        4.894141   -2.434430   -0.218476
H        5.492937   -0.076959   -0.731642
C        0.051231   -2.089786    2.149122
H       -0.962757   -2.400451    2.421811
H        0.714598   -2.957882    2.219475
H        0.382952   -1.330247    2.862700
C        1.447945    2.929624    0.874033
H        0.767650    3.785221    0.837048
H        1.522677    2.585536    1.909680
H        2.436731    3.256798    0.538685
C        0.813435    2.302203   -1.888330
H        0.104640    3.134407   -1.934274
H        1.809889    2.671337   -2.151492
H        0.511170    1.546928   -2.619266
C       -0.367816   -2.839327   -0.614624
H        0.275683   -3.693632   -0.382284
H       -1.407760   -3.134328   -0.444690
H       -0.247721   -2.581582   -1.670486
P        0.046003   -1.382382    0.441486
P        0.802245    1.571617   -0.193373
Ni      -1.127249    0.583984    0.316496
C       -3.046544   -0.462711    0.323773
C       -3.244069   -0.666031   -1.175990
H       -4.008091   -0.345518    0.821214
H       -2.583985   -1.315600    0.825383
H       -2.284209   -0.837949   -1.681133
H       -3.657429    0.248834   -1.620353
C       -4.196279   -1.837708   -1.479335
H       -3.811827   -2.784994   -1.083270
H       -5.182664   -1.667628   -1.033671
H       -4.331249   -1.956548   -2.559718
C       -3.010268    1.588916    0.874808
C       -1.873844    2.396271    0.605510
H       -3.276301    1.407813    1.912217
H       -3.856446    1.676069    0.202053
H       -1.339511    2.821318    1.452475
H       -1.880146    3.009623   -0.294060

23
Ni-D-s_026, G=-1239.809414 a.u., freq(imag)=i276.22
C       -2.141521   -1.833951   -0.171066
C       -2.880514   -0.681988    0.273609
S       -0.527632   -1.773759   -0.503011
S       -2.185728    0.802670    0.487787
H       -2.674670   -2.776194   -0.292867
H       -3.945887   -0.788918    0.475371
Ni      -0.015016    0.514730   -0.105446
C        2.010840    0.093357   -0.569778
C        2.411305   -0.540307    0.756570
H        2.848520    0.622327   -1.017041
H        1.653410   -0.596021   -1.341867
H        1.560367   -1.013778    1.268961
H        2.779082    0.238001    1.436059
C        3.511952   -1.601731    0.544807
H        3.162338   -2.420423   -0.092926
H        4.398442   -1.159957    0.077816
H        3.811118   -2.025960    1.508540
C        1.430543    2.201997   -0.483840
C        0.143973    2.486583    0.007533
H        1.635610    2.356909   -1.538624
H        2.277880    2.316184    0.183779
H       -0.609755    2.876867   -0.675253
H        0.018280    2.752204    1.057106

29
Ni-D-s_027, G=-1393.411808 a.u., freq(imag)=i289.26
C        2.100768   -0.563301    0.197697
C        1.813094    0.830377   -0.204978
C        2.908002    1.739041   -0.364917
C        4.187540    1.316246   -0.136871
C        4.465158   -0.038828    0.260894
C        3.459046   -0.950532    0.422936
H        2.696344    2.759531   -0.665352
H        5.015698    2.008101   -0.255723
H        5.495640   -0.334835    0.431640
H        3.667826   -1.972822    0.719785
S        0.858286   -1.684259    0.385818
S        0.231758    1.330361   -0.461326
Ni      -1.042484   -0.600242   -0.134687
C       -2.793864    0.554384   -0.523664
C       -2.935779    1.225804    0.837383
H       -3.768031    0.392230   -0.978597
H       -2.213810    1.109733   -1.267902
H       -1.967069    1.346819    1.343167
H       -3.545664    0.593271    1.494205
C       -3.598953    2.611880    0.700135
H       -2.991628    3.286687    0.087651
H       -4.588740    2.530406    0.238290
H       -3.721887    3.068301    1.687646
C       -3.013898   -1.608604   -0.529869
C       -1.917270   -2.373570   -0.087340
H       -3.278311   -1.636533   -1.582464
H       -3.837123   -1.439763    0.156142
H       -1.373079   -2.985659   -0.805073
H       -1.884375   -2.713715    0.947523

31
Ni-D-s_028, G=-1432.346228 a.u., freq(imag)=i353.14
C        4.450757   -0.645787    0.417815
C        3.172845   -1.202796    0.411208
C        1.903116   -0.649586    0.144035
C        4.842625    0.664864    0.151546
C        1.640978    0.739796   -0.211694
C        4.006053    1.728048   -0.188419
C        2.621733    1.748250   -0.341461
H        5.250375   -1.340427    0.667169
H        5.906439    0.880388    0.215344
H        4.497947    2.683459   -0.359856
H        3.140166   -2.262037    0.656256
H        2.210237    2.717553   -0.612413
S        0.578216   -1.757637    0.260440
S        0.014590    1.226833   -0.507137
Ni      -1.266486   -0.628119   -0.200957
C       -3.037338    0.611550   -0.471152
C       -3.203906    1.302572    0.880357
H       -4.007369    0.521556   -0.962121
H       -2.422405    1.178530   -1.176473
H       -2.230224    1.458930    1.356750
H       -3.777578    0.653077    1.557061
C       -3.927276    2.654408    0.752629
H       -3.358914    3.347052    0.121141
H       -4.921962    2.533030    0.305690
H       -4.055524    3.124598    1.734991
C       -3.303082   -1.459713   -0.400225
C       -2.248022   -2.320209    0.000632
H       -3.647083   -1.532979   -1.428543
H       -4.093773   -1.254561    0.316048
H       -1.830437   -3.012413   -0.727182
H       -2.194116   -2.643938    1.038458

31
Ni-D-s_029, G=-1319.590179 a.u., freq(imag)=i298.16
C        1.878793    2.017756   -0.160194
C        2.665857    1.007822    0.217797
S        0.264807    1.746729   -0.841732
S        2.155603   -0.692223    0.076687
C       -0.727553    2.979820    0.089723
H       -0.351661    3.978865   -0.142049
H       -1.755055    2.899250   -0.270735
H       -0.686918    2.790295    1.163222
C        2.360168   -1.254640    1.816593
H        1.699389   -0.703236    2.486487
H        2.123929   -2.320264    1.837375
H        3.404992   -1.115686    2.103512
H        2.229589    3.046921   -0.145079
H        3.689688    1.170389    0.545354
Ni      -0.097111   -0.604997   -0.390879
C       -2.196602   -0.401061   -0.454245
C       -2.453864   -0.138762    1.025901
H       -3.040164   -0.920890   -0.903832
H       -2.059082    0.493449   -1.068000
H       -1.621523    0.411500    1.486673
H       -2.520944   -1.094112    1.561612
C       -3.762316    0.647508    1.241513
H       -3.735989    1.623430    0.743874
H       -4.621291    0.094665    0.846558
H       -3.933202    0.818599    2.309382
C       -1.383536   -2.339793   -0.902118
C       -0.030779   -2.568276   -0.575377
H       -1.676175   -2.316949   -1.947814
H       -2.141211   -2.708263   -0.218925
H        0.685326   -2.740591   -1.376987
H        0.201816   -3.041805    0.377154

37
Ni-D-s_030, G=-1473.203818 a.u., freq(imag)=i303.51
C        1.766488   -0.909321    0.081990
C        2.045705    0.361901   -0.442962
C        3.315098    0.641962   -0.960202
C        4.310151   -0.335636   -0.925705
C        4.034609   -1.599818   -0.400350
C        2.762095   -1.892792    0.091212
H        3.520579    1.615472   -1.395468
H        5.294338   -0.113516   -1.326126
H        4.803768   -2.365684   -0.389456
H        2.537866   -2.884359    0.472596
S        0.122777   -1.312616    0.677944
S        0.775691    1.635092   -0.522258
C        0.328889   -1.141898    2.499043
H        0.658975   -0.136525    2.765121
H       -0.645231   -1.347071    2.950147
H        1.049553   -1.884430    2.847310
C        1.270019    2.718720    0.882438
H        2.278943    3.090785    0.694683
H        0.574579    3.560341    0.899630
H        1.233397    2.178639    1.829553
Ni      -1.179815    0.583487    0.054814
C       -2.924705   -0.625669    0.208633
C       -2.876695   -1.345745   -1.134573
H       -3.954656   -0.498144    0.536511
H       -2.435376   -1.160762    1.028747
H       -1.847525   -1.451989   -1.501359
H       -3.409196   -0.750057   -1.886754
C       -3.519751   -2.742816   -1.042384
H       -2.981013   -3.383491   -0.335528
H       -4.562998   -2.677321   -0.714218
H       -3.504109   -3.233500   -2.021122
C       -3.206920    1.495854    0.071581
C       -2.095588    2.296408   -0.265492
H       -3.626470    1.580343    1.069626
H       -3.921930    1.256294   -0.708297
H       -1.709557    2.987917    0.482040
H       -1.950975    2.592904   -1.302779

23
Ni-D-t_031, G=-1003.447626 a.u., freq(imag)=i239.00
C       -2.788548   -1.019278    0.091796
H       -3.846498   -1.161820    0.266557
C       -1.961377   -1.965489   -0.322662
H       -2.222521   -2.993167   -0.542023
F       -0.641186   -1.694789   -0.516850
Cl      -2.215501    0.611276    0.408737
Ni       0.048384    0.551105   -0.132145
C        1.929335    0.012454   -0.537958
C        2.218423   -0.798733    0.721395
H        2.846829    0.373175   -0.998710
H        1.387816   -0.528419   -1.338633
H        1.296907   -1.108251    1.235142
H        2.779811   -0.180526    1.431044
C        3.031148   -2.062244    0.371217
H        2.475361   -2.719353   -0.306123
H        3.980466   -1.800838   -0.107599
H        3.254956   -2.625266    1.282551
C        1.608004    2.077309   -0.302837
C        0.303467    2.448080    0.113035
H        1.906819    2.315210   -1.319819
H        2.410610    2.093842    0.429328
H       -0.355481    2.946306   -0.598030
H        0.121633    2.666991    1.165566

23
Ni-D-t_032, G=-941.695298 a.u., freq(imag)=i250.49
C       -2.553216   -1.304569    0.145421
H       -3.547690   -1.700465    0.337933
C       -1.614246   -2.149886   -0.264619
H       -1.640268   -3.211802   -0.459027
F       -0.332524   -1.630022   -0.511668
S       -2.302664    0.414391    0.404674
Ni      -0.135299    0.487584   -0.154603
C        1.844993    0.157691   -0.569222
C        2.337430   -0.548324    0.691457
H        2.660322    0.700395   -1.047889
H        1.453520   -0.532093   -1.331962
H        1.518843   -1.086738    1.183980
H        2.696012    0.198634    1.412707
C        3.472116   -1.543172    0.387009
H        3.133159   -2.329132   -0.297768
H        4.327386   -1.038759   -0.078474
H        3.824522   -2.026254    1.305778
C        1.169126    2.188840   -0.288564
C       -0.153373    2.408578    0.166607
H        1.418174    2.470513   -1.307737
H        1.988824    2.279846    0.418444
H       -0.888130    2.835708   -0.511146
H       -0.337944    2.572787    1.225751

27
Ni-D-t_033, G=-981.346547 a.u., freq(imag)=i142.40
C       -2.108492    1.747491   -0.260279
H       -3.036450    2.246550   -0.520959
C       -1.095798    2.438608    0.245064
H       -1.059979    3.500347    0.456979
F        0.077379    1.816100    0.561397
S       -1.974853    0.013088   -0.641800
C       -3.198304   -0.697273    0.537523
H       -3.236081   -1.771389    0.344098
H       -2.904849   -0.502221    1.569532
H       -4.177250   -0.263442    0.323362
Ni       0.154617   -0.514766    0.076940
C        2.060907   -0.374836    0.591995
C        2.581790    0.383703   -0.620422
H        2.816774   -1.026238    1.024754
H        1.667725    0.253659    1.411269
H        1.778104    0.916865   -1.149949
H        3.014162   -0.323827   -1.337009
C        3.648368    1.418085   -0.198847
H        3.226855    2.167775    0.478980
H        4.489131    0.932694    0.307091
H        4.035491    1.935788   -1.082157
C        1.197016   -2.417826    0.208335
C       -0.122956   -2.438161   -0.265939
H        1.398444   -2.716103    1.232542
H        2.018868   -2.541314   -0.489938
H       -0.919862   -2.762487    0.401081
H       -0.314317   -2.546269   -1.332351

27
Ni-D-t_034, G=-613.301457 a.u., freq(imag)=i197.53
C       -2.237696   -1.502496    0.071631
H       -3.210822   -1.961161    0.250699
C       -1.070614   -2.307238   -0.346103
H       -1.158771   -3.388340   -0.509013
N       -2.015939   -0.241507    0.208777
O        0.004216   -1.729198   -0.502682
C       -3.123377    0.613155    0.634314
H       -2.833564    1.131215    1.553200
H       -3.303613    1.369131   -0.135261
H       -4.039418    0.041125    0.807317
Ni      -0.144274    0.323544   -0.179344
C        1.874186    0.346571   -0.539294
C        2.407030   -0.246847    0.758326
H        2.574540    1.066894   -0.955645
H        1.666313   -0.385229   -1.329544
H        1.685499   -0.933036    1.220385
H        2.587890    0.555382    1.484683
C        3.721654   -1.013970    0.505540
H        3.565839   -1.851059   -0.183015
H        4.486159   -0.357072    0.077099
H        4.109652   -1.415913    1.447165
C        0.832800    2.306946   -0.364746
C       -0.508765    2.240221    0.029971
H        1.073053    2.563873   -1.391593
H        1.595701    2.543709    0.369452
H       -1.285520    2.467271   -0.698118
H       -0.766740    2.400058    1.076010

31
Ni-D-t_035, G=-919.307136 a.u., freq(imag)=i248.05
C        2.141221    1.648351    0.436127
H        2.956511    2.228757    0.857727
C        0.957411    2.326233   -0.061823
H        0.973618    3.416687   -0.134346
N       -0.087660    1.664929   -0.444973
C        3.571272   -0.843823    0.927694
H        3.273817   -1.387677    1.831491
H        3.982703   -1.564618    0.214474
H        4.339978   -0.110831    1.186177
C       -1.183022    2.435672   -1.031914
H       -1.357617    2.097370   -2.059323
H       -2.102320    2.276935   -0.460309
H       -0.961525    3.507863   -1.048941
P        2.106513   -0.009318    0.200948
Ni      -0.009088   -0.443156   -0.366665
C       -2.101388   -0.598677   -0.324097
C       -2.356211   -0.213288    1.130085
H       -2.838376   -1.327233   -0.653956
H       -2.148686    0.218933   -1.045563
H       -1.660115    0.564432    1.468286
H       -2.184047   -1.084000    1.775975
C       -3.805053    0.275528    1.334201
H       -4.021050    1.164809    0.731067
H       -4.526020   -0.500647    1.055568
H       -3.974636    0.532967    2.384855
C       -0.941370   -2.422961   -0.704020
C        0.454470   -2.372473   -0.549967
H       -1.357269   -2.513977   -1.702477
H       -1.534211   -2.861608    0.091270
H        1.089724   -2.421519   -1.432763
H        0.895922   -2.750380    0.370274

27
Ni-D-t_036, G=-936.261317 a.u., freq(imag)=i266.21
C       -1.938135   -1.973421   -0.288633
H       -2.550141   -2.854248   -0.476124
C       -2.550620   -0.825160    0.354791
H       -3.567524   -0.914215    0.741139
N       -1.887357    0.279110    0.478264
C       -2.529979    1.370875    1.212134
H       -1.874523    1.670338    2.036513
H       -2.654074    2.232749    0.550720
H       -3.505030    1.076696    1.611478
S       -0.352753   -1.943767   -0.701422
Ni      -0.030795    0.385416   -0.195644
C        2.039158    0.173299   -0.497310
C        2.322315   -0.168674    0.962418
H        2.870192    0.729358   -0.923719
H        1.887611   -0.682100   -1.159685
H        1.460287   -0.647783    1.452641
H        2.525177    0.752564    1.521891
C        3.533294   -1.119162    1.076110
H        3.345018   -2.068800    0.564124
H        4.428814   -0.667064    0.637251
H        3.742949   -1.336518    2.128287
C        1.178479    2.107036   -0.970590
C       -0.140295    2.317378   -0.527355
H        1.380691    2.009245   -2.033255
H        1.984868    2.530479   -0.381719
H       -0.945589    2.386298   -1.257494
H       -0.296237    2.844821    0.411507

27
Ni-D-t_037, G=-998.470351 a.u., freq(imag)=i318.57
C       -2.885759   -0.740296    0.542731
H       -3.890237   -1.098898    0.710774
C       -2.510260    0.548590    0.689411
H       -3.323994    1.221134    0.978897
N       -1.268223    1.109784    0.569023
C       -1.261984    2.566989    0.693296
H       -0.233352    2.931409    0.756564
H       -1.746820    3.069030   -0.160297
H       -1.783510    2.888383    1.607470
Cl      -1.753882   -2.012382    0.092626
Ni       0.145854    0.250045   -0.224350
C        1.920435   -0.751301   -0.117030
C        2.876039    0.216774    0.577724
H        2.475619   -1.517489   -0.661860
H        1.286377   -1.308902    0.599782
H        2.315125    0.983207    1.128463
H        3.468300    0.751038   -0.177741
C        3.824944   -0.505529    1.548985
H        3.266426   -1.015929    2.342289
H        4.427597   -1.258262    1.026611
H        4.511297    0.204045    2.025272
C        1.294509   -0.123008   -1.943633
C        0.195425    0.802673   -2.044002
H        1.143126   -1.111118   -2.372977
H        2.296104    0.267466   -2.115065
H       -0.727099    0.477605   -2.521555
H        0.404599    1.868702   -2.127524

27
Ni-D-t_038, G=-638.097905 a.u., freq(imag)=i222.62
C       -1.288901   -2.317242   -0.429722
H       -1.307385   -3.380175   -0.599397
C       -2.174793   -1.459533    0.106377
H       -3.174860   -1.838140    0.329819
N       -1.877008   -0.165950    0.409675
C       -2.987277    0.679549    0.798620
H       -2.677919    1.409054    1.556530
H       -3.422002    1.248002   -0.043024
H       -3.800192    0.082819    1.238061
F       -0.014240   -1.745762   -0.678663
Ni      -0.149951    0.348792   -0.179718
C        1.868200    0.320919   -0.526160
C        2.373921   -0.212927    0.812643
H        2.616369    0.972094   -0.978903
H        1.665519   -0.468890   -1.261361
H        1.630803   -0.874145    1.275721
H        2.523090    0.623758    1.509090
C        3.696184   -0.987189    0.660472
H        3.569555   -1.854575    0.002454
H        4.480105   -0.351710    0.230867
H        4.050948   -1.350547    1.632172
C        0.824973    2.223945   -0.530409
C       -0.522994    2.248841   -0.107030
H        1.052636    2.406651   -1.577160
H        1.594203    2.556682    0.160739
H       -1.314566    2.426710   -0.831801
H       -0.756333    2.521584    0.919786

35
Ni-D-t_039, G=-672.758341 a.u., freq(imag)=i321.04
C        1.113854    2.179979   -0.093934
H        1.195595    3.270528   -0.135099
C        2.191402    1.457693    0.295827
H        3.152573    1.862048    0.596418
N       -0.054744    1.600998   -0.442620
N        2.013976    0.009365    0.366696
C       -1.129198    2.478679   -0.851183
H       -2.017634    2.399288   -0.203714
H       -0.810853    3.530493   -0.817750
H       -1.467412    2.284474   -1.882665
C        2.075292   -0.423945    1.789426
H        1.966083   -1.509900    1.870967
H        3.039208   -0.132109    2.231407
H        1.272543    0.067814    2.341432
C        3.102603   -0.650724   -0.393623
H        4.079947   -0.313960   -0.018087
H        3.047547   -1.737674   -0.291213
H        3.016717   -0.375059   -1.446242
Ni       0.092456   -0.346050   -0.313916
C       -2.051360   -0.519553   -0.501087
C       -2.491063   -0.196147    0.926287
H       -2.775638   -1.198038   -0.954535
H       -2.017760    0.344611   -1.161698
H       -1.875329    0.611140    1.337214
H       -2.324299   -1.071215    1.571698
C       -3.977648    0.195282    1.007049
H       -4.186117    1.085853    0.402464
H       -4.621853   -0.613826    0.640255
H       -4.271705    0.415700    2.040454
C       -0.924541   -2.287695   -0.749747
C        0.454697   -2.282167   -0.460351
H       -1.236424   -2.401211   -1.784520
H       -1.602000   -2.740452   -0.030986
H        1.157257   -2.377079   -1.286216
H        0.791924   -2.693000    0.489561

31
Ni-D-t_040, G=-653.348082 a.u., freq(imag)=i268.65
C        1.627758    2.046847   -0.463023
H        1.923541    3.033691   -0.795949
C        2.406671    1.094563    0.089391
H        3.477314    1.289970    0.186501
N        1.905900   -0.090036    0.549312
C        2.885878   -1.037296    1.045014
H        2.426889   -1.723084    1.765223
H        3.351157   -1.654377    0.254084
H        3.701065   -0.516848    1.569321
O        0.260119    1.722729   -0.610810
C       -0.584215    2.741947   -0.064450
H       -0.413701    3.685702   -0.597682
H       -1.621460    2.434476   -0.214287
H       -0.380885    2.885665    1.003349
Ni       0.203042   -0.456490   -0.173669
C       -1.837085   -0.417787   -0.571812
C       -2.439263   -0.229316    0.820055
H       -2.540381   -0.956669   -1.209160
H       -1.623767    0.517391   -1.102153
H       -1.783080    0.386325    1.449110
H       -2.504858   -1.205195    1.321561
C       -3.843488    0.400982    0.783425
H       -3.825068    1.395800    0.321914
H       -4.537252   -0.218448    0.202006
H       -4.254232    0.508851    1.794480
C       -0.770889   -2.246112   -0.862973
C        0.541217   -2.358935   -0.343968
H       -0.910672   -2.257358   -1.941097
H       -1.585527   -2.701316   -0.306246
H        1.385004   -2.442155   -1.025550
H        0.688966   -2.801657    0.638656

35
Ni-D-t_041, G=-959.400072 a.u., freq(imag)=i382.35
C       -2.593998    0.468537   -0.676459
H       -3.615766    0.413321   -1.069081
C       -2.063604    1.714072   -0.410457
H       -2.629942    2.622433   -0.583702
N       -1.962199   -0.704507   -0.504006
C       -2.698344   -1.904714   -0.861386
H       -2.898773   -2.547425    0.007954
H       -3.669579   -1.650508   -1.308509
H       -2.150877   -2.512753   -1.594758
C       -0.306226    2.388089    1.879295
H        0.720119    2.346345    2.263672
H       -0.628725    3.435561    1.861307
H       -0.956768    1.832213    2.560617
C        0.659319    2.786621   -0.782595
H        0.295083    3.816892   -0.695808
H        1.694902    2.754528   -0.424556
H        0.643143    2.498047   -1.837356
P       -0.414337    1.623233    0.187703
Ni      -0.154714   -0.682244    0.196649
C        2.019176   -0.522180    0.537191
C        2.508997   -0.480615   -0.908825
H        2.791869   -0.955604    1.174392
H        1.848646    0.470440    0.957114
H        1.782005    0.036730   -1.546813
H        2.578250   -1.504352   -1.302879
C        3.882571    0.198618   -1.048023
H        3.849735    1.239171   -0.703130
H        4.643582   -0.323046   -0.454557
H        4.216437    0.203670   -2.092560
C        1.106362   -2.313801    1.062128
C       -0.198716   -2.604634    0.594261
H        1.258506   -2.195956    2.132535
H        1.939555   -2.791228    0.553943
H       -1.011191   -2.691146    1.312337
H       -0.311007   -3.191397   -0.314612

31
Ni-D-t_042, G=-976.344836 a.u., freq(imag)=i338.14
C        2.164454    1.762444   -0.205834
H        2.782727    2.637620   -0.356163
C        2.610131    0.598817    0.358650
H        3.649077    0.570178    0.704066
N        1.873416   -0.513762    0.539579
C        2.547956   -1.644483    1.155388
H        1.920484   -2.107523    1.926899
H        2.809833   -2.432293    0.431302
H        3.480834   -1.327503    1.641909
S        0.520535    1.743992   -0.811227
C       -0.388150    2.825269    0.378262
H       -0.052962    3.857409    0.248521
H       -1.457251    2.767756    0.151166
H       -0.198459    2.497294    1.402226
Ni       0.122558   -0.553133   -0.242878
C       -1.987020   -0.311943   -0.584862
C       -2.494683   -0.165125    0.847758
H       -2.757507   -0.760188   -1.214267
H       -1.765538    0.644767   -1.062603
H       -1.748006    0.342211    1.472386
H       -2.632528   -1.160014    1.294007
C       -3.825882    0.603280    0.927460
H       -3.725940    1.619052    0.526493
H       -4.608706    0.096183    0.350359
H       -4.171803    0.685457    1.964740
C       -1.132806   -2.214185   -0.945645
C        0.124280   -2.504704   -0.366804
H       -1.221965   -2.187025   -2.028900
H       -2.020111   -2.581849   -0.439372
H        0.977387   -2.705821   -1.010690
H        0.156645   -2.971751    0.614850

31
Ni-D-t_043, G=-1038.133540 a.u., freq(imag)=i198.80
C        1.484454    2.040904    0.087177
H        1.730040    3.057561    0.369155
C        1.801945    1.004977    0.864835
H        2.316532    1.212186    1.800674
N        1.572286   -0.400901    0.570149
C        1.755113   -1.198697    1.822662
H        1.569639   -2.251503    1.606481
H        2.778498   -1.087383    2.202973
H        1.049752   -0.857821    2.583710
C        2.575143   -0.862486   -0.449083
H        2.442268   -1.931695   -0.617811
H        2.421918   -0.323660   -1.383456
H        3.590398   -0.677591   -0.080626
Cl       0.667105    1.920181   -1.444603
Ni      -0.346590   -0.621231    0.013504
C       -2.321040   -0.246800   -0.267453
C       -2.061193    0.511912    1.037995
H       -3.302189   -0.714156   -0.233338
H       -2.250187    0.389599   -1.154285
H       -0.977026    0.753200    1.211999
H       -2.375906   -0.089629    1.895995
C       -2.771749    1.882331    1.037478
H       -2.416205    2.511047    0.215488
H       -3.852055    1.749154    0.927556
H       -2.587584    2.405862    1.980403
C       -1.674055   -2.059825   -0.917481
C       -0.254196   -2.234927   -1.005743
H       -2.216476   -1.874790   -1.841076
H       -2.212942   -2.679879   -0.205568
H        0.232799   -2.053536   -1.963263
H        0.209924   -3.003620   -0.388221

31
Ni-D-t_044, G=-677.771909 a.u., freq(imag)=i82.95
C       -0.966100   -2.389850   -0.123205
H       -0.915367   -3.469835   -0.154320
C       -1.998763   -1.617707    0.165173
H       -2.960446   -2.063249    0.412122
N       -1.918290   -0.167266    0.139262
C       -2.492428    0.338802    1.424909
H       -2.536532    1.427739    1.401091
H       -3.508857   -0.049082    1.568907
H       -1.862773    0.015027    2.255831
C       -2.765149    0.307943   -1.003985
H       -2.790362    1.398736   -1.008418
H       -2.341264   -0.051360   -1.943526
H       -3.791576   -0.067095   -0.904101
F        0.229038   -1.796521   -0.438620
Ni       0.071652    0.415738   -0.175750
C        2.021008    0.328739   -0.582104
C        2.644706   -0.269568    0.670000
H        2.683907    1.048893   -1.058400
H        1.743616   -0.404947   -1.356591
H        1.942354   -0.928064    1.196906
H        2.911011    0.532506    1.369507
C        3.910971   -1.080740    0.320885
H        3.675311   -1.919003   -0.343512
H        4.657852   -0.452330   -0.175560
H        4.360871   -1.486502    1.232788
C        1.016429    2.389268   -0.255562
C       -0.272319    2.322022    0.265477
H        1.172930    2.683276   -1.289027
H        1.863635    2.519558    0.408769
H       -1.116452    2.621113   -0.351276
H       -0.417539    2.370061    1.343026

31
Ni-D-t_045, G=-653.381662 a.u., freq(imag)=i294.09
C       -0.916336   -2.233006   -0.304948
H       -0.897865   -3.320746   -0.439170
C       -2.055092   -1.608590    0.057646
H       -3.015984   -2.082036    0.239187
O        0.207864   -1.594086   -0.513159
N       -1.979666   -0.150769    0.188806
C       -2.396201    0.248122    1.556557
H       -1.706205   -0.190392    2.279714
H       -2.389409    1.336809    1.655939
H       -3.411328   -0.119438    1.766964
C       -2.886567    0.477129   -0.806621
H       -2.553683    0.205549   -1.809879
H       -3.915269    0.115430   -0.663595
H       -2.880057    1.565373   -0.698882
Ni      -0.018583    0.283178   -0.197902
C        2.084820    0.294400   -0.591846
C        2.697779   -0.284378    0.678676
H        2.784978    0.973564   -1.080411
H        1.822093   -0.477338   -1.318596
H        2.020067   -1.027938    1.108469
H        2.833419    0.507533    1.430495
C        4.059588   -0.946478    0.404266
H        3.954495   -1.772191   -0.308617
H        4.776267   -0.229036   -0.015316
H        4.492100   -1.351916    1.327100
C        1.119469    2.167783   -0.303718
C       -0.216868    2.204816    0.154071
H        1.322956    2.502568   -1.317145
H        1.921237    2.372884    0.399769
H       -0.984296    2.594267   -0.512330
H       -0.401986    2.357340    1.216691

35
Ni-D-t_046, G=-693.032893 a.u., freq(imag)=i158.07
C        0.970858    2.251003    0.310573
H        0.946664    3.317032    0.512063
C        2.044018    1.493231    0.493058
H        2.972945    1.916052    0.866594
O       -0.199482    1.686923   -0.135462
N        2.035238    0.076630    0.170153
C        2.729503   -0.639930    1.281903
H        2.146487   -0.538010    2.199238
H        2.844275   -1.694864    1.034103
H        3.727344   -0.211902    1.441365
C       -1.151712    2.646245   -0.657652
H       -1.334327    3.418639    0.094424
H       -0.764796    3.089144   -1.579591
H       -2.076763    2.111069   -0.856965
C        2.812468   -0.110327   -1.097896
H        2.877997   -1.173728   -1.336356
H        2.308687    0.414893   -1.911311
H        3.828263    0.289590   -0.986781
Ni       0.049218   -0.490528   -0.170672
C       -1.941965   -0.623147   -0.542394
C       -2.621680   -0.233188    0.766482
H       -2.533800   -1.369234   -1.070449
H       -1.795512    0.189798   -1.265769
H       -2.070887    0.563127    1.280877
H       -2.620045   -1.094565    1.447235
C       -4.081971    0.211087    0.545213
H       -4.147440    1.089143   -0.107905
H       -4.671811   -0.589247    0.085352
H       -4.550507    0.469575    1.500507
C       -0.755866   -2.548886   -0.449905
C        0.538609   -2.406145    0.039773
H       -0.916971   -2.761643   -1.502222
H       -1.556810   -2.842377    0.219516
H        1.379975   -2.571296   -0.628318
H        0.724544   -2.557854    1.100911

39
Ni-D-t_047, G=-999.082489 a.u., freq(imag)=i233.47
C        1.137262    2.285904    0.069840
H        1.200799    3.375775    0.052633
C        2.169908    1.525505    0.427267
H        3.114530    1.984052    0.712843
N       -0.161356    1.752730   -0.326300
P        1.932261   -0.267642    0.386616
C       -1.169538    2.411865    0.556457
H       -1.115023    3.504122    0.457814
H       -2.174457    2.092607    0.280263
H       -0.974928    2.137167    1.594731
C       -0.393584    2.173543   -1.743698
H       -1.391900    1.865834   -2.060379
H       -0.316149    3.264521   -1.845288
H        0.350834    1.699940   -2.386873
C        2.250087   -0.852979    2.107334
H        2.191239   -1.945551    2.139139
H        3.243495   -0.544618    2.449323
H        1.495468   -0.445503    2.785723
C        3.375845   -0.910239   -0.562555
H        4.315210   -0.565076   -0.118636
H        3.370657   -2.004512   -0.555309
H        3.325840   -0.567406   -1.600071
Ni      -0.177511   -0.452935   -0.347191
C       -2.258925   -0.537592   -0.500203
C       -2.682426   -0.685400    0.958771
H       -2.935984   -1.081752   -1.157225
H       -2.276459    0.492191   -0.861252
H       -1.997210   -0.147019    1.628415
H       -2.623229   -1.740859    1.254551
C       -4.119350   -0.183949    1.200846
H       -4.223902    0.880708    0.961315
H       -4.835507   -0.735627    0.582078
H       -4.403652   -0.320655    2.249585
C       -1.052208   -2.282709   -1.152755
C        0.286671   -2.367524   -0.735838
H       -1.272960   -2.149244   -2.207373
H       -1.806879   -2.815195   -0.586213
H        1.072119   -2.342826   -1.487283
H        0.521459   -2.921934    0.170905

31
Ni-D-t_048, G=-976.352977 a.u., freq(imag)=i344.15
C       -1.641837   -2.168762   -0.283933
H       -2.042569   -3.174317   -0.398946
C       -2.444895   -1.192914    0.152397
H       -3.490852   -1.340580    0.418978
N       -1.934074    0.163496    0.370496
C       -1.879511    0.396759    1.843496
H       -1.546426    1.416689    2.050986
H       -2.873189    0.248350    2.290633
H       -1.179914   -0.314712    2.285335
C       -2.900552    1.112126   -0.240113
H       -2.632414    2.140510    0.005492
H       -2.894120    0.979128   -1.323717
H       -3.914387    0.915640    0.137356
S        0.035262   -1.903969   -0.671268
Ni       0.017012    0.354487   -0.294758
C        2.202070    0.251008   -0.544793
C        2.663789   -0.145395    0.854845
H        2.975741    0.844679   -1.033649
H        2.033889   -0.598201   -1.208033
H        1.933146   -0.814256    1.320409
H        2.729332    0.748129    1.493095
C        4.036613   -0.840580    0.826346
H        3.995377   -1.763513    0.237048
H        4.803512   -0.192379    0.383875
H        4.362740   -1.103687    1.839756
C        1.297539    2.152638   -0.659078
C       -0.056494    2.325575   -0.292927
H        1.566211    2.288111   -1.703046
H        2.064629    2.469626    0.041295
H       -0.768330    2.587269   -1.073248
H       -0.284701    2.714175    0.698969

35
Ni-D-t_049, G=-1016.015292 a.u., freq(imag)=i295.38
C        1.764610    1.931603    0.472376
H        2.226498    2.898554    0.648618
C        2.428248    0.795911    0.667106
H        3.461703    0.807440    1.015096
N        1.857963   -0.528781    0.469826
C        1.719604   -1.166663    1.822286
H        1.358885   -2.189338    1.701425
H        2.687630   -1.188925    2.339414
H        1.007690   -0.596290    2.421633
C        2.851716   -1.308802   -0.331638
H        2.534275   -2.348288   -0.400865
H        2.927319   -0.880024   -1.332598
H        3.837406   -1.277169    0.149689
S        0.048259    1.894100    0.037934
C        0.070459    2.683648   -1.624242
H        0.723186    2.136501   -2.305917
H       -0.957265    2.673334   -1.995075
H        0.399731    3.719858   -1.520291
Ni      -0.090336   -0.454658   -0.308089
C       -2.209223   -0.242737   -0.454934
C       -2.551070   -0.313853    1.029924
H       -3.015318   -0.671804   -1.046985
H       -2.089266    0.771052   -0.844495
H       -1.742920    0.093878    1.651721
H       -2.671691   -1.363146    1.328262
C       -3.849609    0.456298    1.340591
H       -3.749309    1.520292    1.099666
H       -4.692888    0.056140    0.767197
H       -4.095139    0.373828    2.404446
C       -1.340597   -2.029323   -1.305318
C        0.006426   -2.286904   -0.997154
H       -1.610900   -1.758052   -2.321505
H       -2.108696   -2.558116   -0.751039
H        0.742847   -2.220782   -1.795965
H        0.234341   -2.987703   -0.195637

27
Ni-D-t_050, G=-899.901638 a.u., freq(imag)=i201.31
C       -0.866426   -2.344358   -0.385471
H       -0.786500   -3.424227   -0.564542
C       -2.156572   -1.758244   -0.072139
H       -3.049950   -2.372894   -0.016070
O        0.170443   -1.656079   -0.458402
P       -2.039960   -0.099019    0.174042
C       -3.664772    0.651623    0.556200
H       -4.450853   -0.106416    0.592780
H       -3.608985    1.169287    1.520455
H       -3.910871    1.396253   -0.209555
Ni       0.106446    0.403176   -0.177923
C        2.144531    0.298413   -0.533804
C        2.627793   -0.291250    0.781620
H        2.872412    0.981747   -0.963734
H        1.882233   -0.438296   -1.301180
H        1.859739   -0.918306    1.251748
H        2.859474    0.515156    1.488567
C        3.890170   -1.150665    0.554915
H        3.679075   -1.994549   -0.109886
H        4.697813   -0.558414    0.111694
H        4.247271   -1.550041    1.509816
C        1.177700    2.318815   -0.368497
C       -0.166388    2.358279    0.030043
H        1.430760    2.554409   -1.397185
H        1.953988    2.507136    0.365167
H       -0.925264    2.651530   -0.692994
H       -0.411184    2.536957    1.076161

23
Ni-D-t_051, G=-916.845060 a.u., freq(imag)=i212.03
C       -1.476283   -2.092643   -0.327417
H       -1.621652   -3.162414   -0.520085
C       -2.615234   -1.256167    0.083637
H       -3.608976   -1.688049    0.187067
O       -0.356566   -1.587205   -0.455403
S       -2.339860    0.335640    0.374005
Ni      -0.122666    0.438975   -0.106645
C        1.861920    0.150535   -0.588122
C        2.328306   -0.555774    0.675789
H        2.651838    0.751456   -1.031100
H        1.472106   -0.507892   -1.374389
H        1.509501   -1.091865    1.174519
H        2.706645    0.181860    1.393664
C        3.443709   -1.570357    0.342364
H        3.081679   -2.348711   -0.337090
H        4.299780   -1.075071   -0.127558
H        3.792993   -2.054052    1.260223
C        1.160798    2.244640   -0.310902
C       -0.150807    2.392366    0.166514
H        1.377978    2.495186   -1.344505
H        1.990785    2.331683    0.382382
H       -0.919686    2.780173   -0.500681
H       -0.322509    2.548193    1.231585

23
Ni-D-t_052, G=-979.074495 a.u., freq(imag)=i332.58
C       -2.617381   -1.373631    0.088802
H       -3.615124   -1.741667    0.264940
C       -1.499218   -2.010729   -0.315377
H       -1.582093   -3.086241   -0.514970
O       -0.325299   -1.470587   -0.492027
Cl      -2.403921    0.382261    0.393697
Ni      -0.166289    0.418759   -0.151679
C        1.900866    0.127123   -0.576572
C        2.413311   -0.553282    0.689188
H        2.714322    0.631961   -1.098556
H        1.464422   -0.579447   -1.288041
H        1.609681   -1.131309    1.155094
H        2.736800    0.201694    1.419908
C        3.591907   -1.492833    0.381010
H        3.288071   -2.284876   -0.312526
H        4.429483   -0.948824   -0.073369
H        3.959124   -1.970358    1.296967
C        1.292257    2.068986   -0.309165
C       -0.019611    2.325282    0.179350
H        1.514823    2.382188   -1.325918
H        2.126115    2.188403    0.377652
H       -0.734008    2.820006   -0.477832
H       -0.159278    2.513980    1.243631

23
Ni-D-t_053, G=-618.699728 a.u., freq(imag)=i345.27
C       -2.781685   -0.976467    0.234352
H       -3.820860   -1.065140    0.500558
C       -1.841080   -1.821466   -0.215355
H       -2.114066   -2.868184   -0.386091
O       -0.603636   -1.459517   -0.463179
F       -2.297215    0.364903    0.416360
Ni      -0.376250    0.415370   -0.102677
C        1.678751    0.140976   -0.590227
C        2.214668   -0.585871    0.641373
H        2.491240    0.624987   -1.133635
H        1.202007   -0.538414   -1.304410
H        1.409405   -1.148408    1.123550
H        2.587705    0.142350    1.375501
C        3.349065   -1.555491    0.270048
H        2.993746   -2.321880   -0.427784
H        4.187050   -1.028867   -0.203795
H        3.733590   -2.064762    1.161397
C        1.117475    2.045026   -0.266532
C       -0.186252    2.289145    0.264314
H        1.311291    2.396879   -1.277137
H        1.968873    2.163450    0.399865
H       -0.918304    2.802732   -0.359587
H       -0.298311    2.451812    1.336871

27
Ni-D-t_054, G=-633.958715 a.u., freq(imag)=i330.58
C       -1.345216   -2.100890   -0.397940
H       -1.465745   -3.170813   -0.595333
C       -2.423642   -1.342027   -0.131953
H       -3.471824   -1.609956   -0.123801
O       -0.126414   -1.607990   -0.446072
O       -2.141496    0.051460    0.024098
C       -2.830818    0.637919    1.136950
H       -3.907335    0.471396    1.015675
H       -2.495909    0.191878    2.080438
H       -2.627131    1.708653    1.124772
Ni      -0.181270    0.295850   -0.245642
C        1.930018    0.175637   -0.550434
C        2.445478   -0.320411    0.797415
H        2.711558    0.716046   -1.086303
H        1.610705   -0.641504   -1.202638
H        1.686448   -0.946380    1.276774
H        2.635647    0.530860    1.467406
C        3.741006   -1.135294    0.642022
H        3.573656   -2.016876    0.013095
H        4.536747   -0.537474    0.179820
H        4.104688   -1.481724    1.616759
C        1.115383    2.065120   -0.504118
C       -0.224313    2.226249   -0.053951
H        1.328201    2.295266   -1.545190
H        1.919904    2.337173    0.174220
H       -0.976955    2.581215   -0.757522
H       -0.391197    2.502875    0.987655

31
Ni-D-t_055, G=-940.027184 a.u., freq(imag)=i273.05
C        0.628594    2.338111   -0.406500
H        0.458641    3.408550   -0.587429
C        1.883389    1.894548   -0.076521
H        2.734223    2.561636    0.020197
O       -0.425935    1.589394   -0.532614
C        2.600233   -0.249430    1.834128
H        1.940976    0.174256    2.596986
H        2.661810   -1.332851    1.984485
H        3.601100    0.180070    1.956023
C        3.192299   -0.608145   -0.954304
H        2.913278   -0.420537   -1.994986
H        4.177753   -0.166118   -0.768719
H        3.257264   -1.690319   -0.796419
P        1.914819    0.138409    0.158502
Ni      -0.224756   -0.324668   -0.236566
C       -2.325606   -0.338250   -0.570146
C       -2.889664    0.243929    0.721144
H       -3.033610   -1.035900   -1.019292
H       -2.102746    0.432091   -1.313418
H       -2.193794    0.982619    1.131757
H       -3.002543   -0.549498    1.475090
C       -4.256770    0.915628    0.499924
H       -4.172820    1.744148   -0.212606
H       -4.991472    0.203937    0.102610
H       -4.653883    1.318700    1.439701
C       -1.281500   -2.205927   -0.307616
C        0.083874   -2.243859    0.073663
H       -1.538482   -2.538897   -1.308983
H       -2.037820   -2.421388    0.441382
H        0.815742   -2.615777   -0.641297
H        0.335628   -2.414908    1.119521

27
Ni-D-t_056, G=-956.964690 a.u., freq(imag)=i305.47
C       -2.328866   -1.536732   -0.284409
H       -3.296277   -2.022528   -0.313159
C       -1.136275   -2.154762   -0.515408
H       -1.127880   -3.237629   -0.697508
O        0.021959   -1.567156   -0.549586
S       -2.243860    0.215721   -0.083355
C       -2.467505    0.457167    1.734330
H       -1.739702   -0.139216    2.287277
H       -2.337458    1.520237    1.955741
H       -3.482287    0.153580    2.003220
Ni       0.012884    0.356306   -0.342077
C        2.124411    0.143964   -0.514862
C        2.524984   -0.413351    0.847064
H        2.949966    0.700757   -0.959303
H        1.844221   -0.638993   -1.224229
H        1.720878   -1.040702    1.244102
H        2.679292    0.408572    1.561551
C        3.814578   -1.248746    0.761458
H        3.681157   -2.103764    0.089137
H        4.653441   -0.650905    0.383507
H        4.096343   -1.636804    1.747689
C        1.335006    2.098458   -0.460532
C       -0.035099    2.304242   -0.158278
H        1.672312    2.335388   -1.465813
H        2.071810    2.298911    0.312285
H       -0.693369    2.691689   -0.933557
H       -0.314525    2.569126    0.861411

27
Ni-D-t_057, G=-1018.714716 a.u., freq(imag)=i206.91
C       -2.475265   -1.262805   -0.513718
H       -3.323929   -1.755675   -0.969165
C       -2.605445   -0.127710    0.166473
H       -3.571438    0.348883    0.298381
O       -1.538694    0.536942    0.749743
C       -1.918330    1.544148    1.731830
H       -2.513153    1.068246    2.514454
H       -0.991742    1.934176    2.149240
H       -2.482170    2.341676    1.240438
Cl      -0.950058   -2.064697   -0.755264
Ni       0.268521    0.528974   -0.029237
C        2.210055    0.057695   -0.463102
C        2.133971   -0.407606    1.003329
H        3.218319    0.417342   -0.656526
H        1.983954   -0.740803   -1.177013
H        1.096422   -0.627598    1.359852
H        2.528810    0.369318    1.665275
C        2.913301   -1.726180    1.188561
H        2.492606   -2.526043    0.571055
H        3.963525   -1.592709    0.911748
H        2.873720   -2.043428    2.234678
C        1.588739    1.709082   -1.289576
C        0.165214    1.959135   -1.260889
H        2.003604    1.395298   -2.245209
H        2.217246    2.421111   -0.759191
H       -0.432043    1.667989   -2.125321
H       -0.195218    2.840692   -0.729969

27
Ni-D-t_058, G=-658.350430 a.u., freq(imag)=i225.37
C       -1.511564   -2.192797   -0.494614
H       -1.688543   -3.213324   -0.801112
C       -2.399492   -1.275549   -0.140748
H       -3.466240   -1.464835   -0.107291
O       -1.983697    0.008925    0.164606
C       -2.868443    0.720511    1.077548
H       -2.807477    0.271388    2.071858
H       -2.532422    1.753756    1.098441
H       -3.888773    0.670113    0.689417
F       -0.185817   -1.830937   -0.509639
Ni      -0.045883    0.426714   -0.199406
C        1.931184    0.226429   -0.504160
C        2.329072   -0.367474    0.843246
H        2.765692    0.751335   -0.964902
H        1.582259   -0.501669   -1.256072
H        1.479157   -0.846722    1.349057
H        2.679068    0.432761    1.505930
C        3.444691   -1.417449    0.662211
H        3.109276   -2.250890    0.035908
H        4.331564   -0.974884    0.196687
H        3.738890   -1.821980    1.635716
C        1.168631    2.217285   -0.527508
C       -0.180591    2.346727   -0.124302
H        1.419606    2.381342   -1.571658
H        1.950815    2.474485    0.180592
H       -0.934587    2.615327   -0.864299
H       -0.392558    2.636735    0.904955

35
Ni-D-t_059, G=-979.679637 a.u., freq(imag)=i208.07
C        1.196832    2.369952   -0.344813
H        1.503053    3.403434   -0.508705
C        2.076915    1.452374    0.089819
H        3.093346    1.791618    0.276790
O       -0.104465    2.108611   -0.597782
C        2.142745   -0.572939    2.158571
H        1.474791    0.000948    2.807232
H        2.039329   -1.635629    2.400545
H        3.174947   -0.264677    2.355527
C       -0.852953    3.190043   -1.182256
H       -0.819261    4.074674   -0.537634
H       -0.465171    3.433701   -2.176609
H       -1.881839    2.839842   -1.267375
C        3.028651   -1.200460   -0.513027
H        2.964105   -2.269925   -0.288735
H        2.919568   -1.058878   -1.591488
H        4.014998   -0.836793   -0.207366
P        1.703996   -0.287757    0.385970
Ni      -0.412040   -0.746167   -0.096392
C       -2.448627   -0.765701   -0.163362
C       -2.127638   -0.454078    1.298934
H       -3.270442   -1.473246   -0.235228
H       -2.674564    0.133173   -0.741934
H       -1.057029   -0.108432    1.478553
H       -2.239630   -1.350998    1.914775
C       -2.978450    0.708598    1.847414
H       -2.804689    1.625073    1.275161
H       -4.042258    0.460276    1.789096
H       -2.731084    0.903727    2.895262
C       -1.495573   -1.917160   -1.545439
C       -0.083620   -1.706119   -1.720709
H       -2.163877   -1.498207   -2.292982
H       -1.805707   -2.890588   -1.175017
H        0.246638   -1.026921   -2.506126
H        0.587972   -2.539089   -1.522849

27
Ni-D-t_060, G=-956.935567 a.u., freq(imag)=i371.37
C       -2.055904   -1.913923   -0.236581
H       -2.588039   -2.849906   -0.388204
C       -2.761075   -0.806923    0.000091
H       -3.840540   -0.716372    0.060159
O       -2.079629    0.425443    0.138639
C       -2.620378    1.221668    1.208249
H       -2.407838    0.755964    2.176432
H       -2.165052    2.207931    1.150150
H       -3.703864    1.313065    1.072876
S       -0.309919   -1.916095   -0.343763
Ni      -0.091097    0.372598   -0.236165
C        2.057973    0.125866   -0.554675
C        2.575764   -0.198727    0.843969
H        2.849755    0.578397   -1.153421
H        1.742223   -0.750065   -1.123287
H        1.807411   -0.721241    1.422720
H        2.799331    0.733083    1.383576
C        3.845503   -1.065902    0.790718
H        3.644961   -2.024970    0.300225
H        4.648530   -0.564717    0.235738
H        4.215774   -1.276796    1.800854
C        1.318397    2.032613   -0.757002
C        0.024308    2.324475   -0.251922
H        1.473268    2.104251   -1.830751
H        2.173150    2.355955   -0.169506
H       -0.758937    2.626971   -0.945999
H       -0.051225    2.734798    0.755068

31
Ni-D-t_061, G=-996.599585 a.u., freq(imag)=i319.79
C        2.225789    1.605506   -0.449101
H        2.856293    2.441365   -0.731617
C        2.751614    0.484970    0.042942
H        3.816645    0.344757    0.205094
O        1.971119   -0.605713    0.365617
C        2.613948   -1.525615    1.294357
H        2.781658   -1.019139    2.247980
H        1.940693   -2.366520    1.426562
H        3.559105   -1.866858    0.864179
S        0.485423    1.706184   -0.765454
C       -0.063286    2.907546    0.516869
H        0.409153    3.872482    0.321414
H       -1.145433    3.012667    0.409755
H        0.187372    2.551905    1.517210
Ni      -0.004087   -0.610643   -0.229506
C       -2.079327   -0.348523   -0.571778
C       -2.519184    0.025475    0.840213
H       -2.894383   -0.828722   -1.110700
H       -1.784653    0.489686   -1.208106
H       -1.707705    0.509065    1.400977
H       -2.774364   -0.884109    1.398145
C       -3.742439    0.962129    0.812326
H       -3.523626    1.897581    0.284357
H       -4.590914    0.486707    0.308569
H       -4.053138    1.214070    1.831414
C       -1.354691   -2.309152   -0.795086
C       -0.083081   -2.548217   -0.228135
H       -1.471216   -2.361090   -1.874229
H       -2.227373   -2.616664   -0.228202
H        0.747933   -2.820545   -0.879050
H       -0.043382   -2.936585    0.789118

27
Ni-D-t_062, G=-1222.864765 a.u., freq(imag)=i265.90
C        1.441992    2.389459   -0.197627
H        1.692784    3.446648   -0.286825
C        2.485455    1.465170    0.112658
H        3.502521    1.822037    0.255747
S       -0.147913    1.958930   -0.435980
P        2.018030   -0.155966    0.233598
C        3.458450   -1.215205    0.630900
H        4.364239   -0.615310    0.748600
H        3.264578   -1.766203    1.558092
H        3.611373   -1.948139   -0.169391
Ni      -0.122486   -0.445082   -0.189626
C       -2.225849   -0.382403   -0.524859
C       -2.697987    0.074928    0.849327
H       -2.947310   -1.055683   -0.980843
H       -2.054853    0.413353   -1.256166
H       -1.953597    0.706336    1.353254
H       -2.847231   -0.799658    1.494874
C       -4.021911    0.860054    0.739332
H       -3.898229    1.768807    0.141022
H       -4.804781    0.250098    0.275942
H       -4.366513    1.154609    1.735921
C       -1.213879   -2.341357   -0.557825
C        0.132023   -2.420498   -0.152916
H       -1.453264   -2.494914   -1.605237
H       -1.984206   -2.630330    0.148598
H        0.889133   -2.660645   -0.897014
H        0.361343   -2.713007    0.870731

31
Ni-D-t_063, G=-1324.779847 a.u., freq(imag)=i204.24
C        1.860009    1.981419   -0.950561
H        2.432522    2.759948   -1.443443
C        2.422476    0.929054   -0.353699
H        3.511459    0.885281   -0.381338
P        1.571826   -0.425490    0.517001
C        1.861760   -0.052939    2.304146
H        1.479210   -0.877568    2.914438
H        2.929736    0.073618    2.508263
H        1.336829    0.864745    2.584429
C        2.672689   -1.867337    0.200487
H        2.304417   -2.736954    0.753492
H        2.684429   -2.110337   -0.865455
H        3.695134   -1.651266    0.526675
Cl       0.143766    2.293869   -1.031480
Ni      -0.570317   -0.610552   -0.045162
C       -2.591353   -0.369399   -0.244569
C       -2.301256    0.058551    1.193376
H       -3.489957   -0.978595   -0.291650
H       -2.673733    0.479296   -0.926730
H       -1.205111    0.292597    1.399397
H       -2.553998   -0.744261    1.891822
C       -3.023701    1.370439    1.563305
H       -2.715651    2.189455    0.906057
H       -4.106183    1.242640    1.471940
H       -2.799456    1.652312    2.596371
C       -1.733067   -1.772563   -1.449600
C       -0.299361   -1.772494   -1.549122
H       -2.294955   -1.342184   -2.273994
H       -2.195567   -2.652350   -1.010605
H        0.165456   -1.227895   -2.370493
H        0.233698   -2.664852   -1.227081

31
Ni-D-t_064, G=-1263.001527 a.u., freq(imag)=i330.43
C        1.275470    2.456401   -0.147444
H        1.434168    3.534034   -0.202368
C        2.304397    1.636563    0.167998
H        3.305223    2.010528    0.376089
P        1.912335   -0.113799    0.213434
C        2.452799   -0.716612    1.877627
H        2.343675   -1.803781    1.945519
H        3.499288   -0.453145    2.067090
H        1.827655   -0.253195    2.646267
C        3.131873   -0.928532   -0.915222
H        3.040751   -2.018073   -0.860859
H        2.935689   -0.610522   -1.943226
H        4.156102   -0.646282   -0.647705
S       -0.352470    1.929876   -0.490868
Ni      -0.234092   -0.360636   -0.261735
C       -2.400767   -0.364125   -0.560011
C       -2.963463    0.031607    0.802388
H       -3.103775   -1.016576   -1.079660
H       -2.246275    0.486660   -1.228239
H       -2.288795    0.732194    1.305008
H       -3.033101   -0.856916    1.447330
C       -4.358055    0.671423    0.685286
H       -4.318179    1.591254    0.090871
H       -5.070384   -0.009977    0.203113
H       -4.755607    0.928234    1.674667
C       -1.355573   -2.212168   -0.527952
C        0.003584   -2.318685   -0.125935
H       -1.590341   -2.436418   -1.564683
H       -2.121348   -2.522208    0.176611
H        0.732845   -2.646585   -0.864186
H        0.219894   -2.617676    0.898891

35
Ni-D-t_065, G=-1302.659905 a.u., freq(imag)=i278.42
C        1.347805    2.321220    0.450921
H        1.529594    3.383646    0.598860
C        2.287575    1.387906    0.627936
H        3.289610    1.678233    0.943291
P        1.893608   -0.367547    0.325167
C        2.243744   -1.206280    1.930737
H        2.127982   -2.287933    1.810499
H        3.263997   -0.997743    2.268803
H        1.537161   -0.863872    2.691858
C        3.258608   -0.937409   -0.774729
H        3.186623   -2.019013   -0.924072
H        3.186585   -0.444706   -1.748580
H        4.233755   -0.711484   -0.331331
S       -0.340950    1.882934    0.064720
C       -0.562404    2.745263   -1.544428
H       -1.586939    2.554636   -1.871521
H       -0.433438    3.819090   -1.390675
H        0.146110    2.372299   -2.285480
Ni      -0.254430   -0.460264   -0.336599
C       -2.378535   -0.458706   -0.443766
C       -2.710372   -0.567334    1.040701
H       -3.116903   -0.985110   -1.045278
H       -2.382494    0.566365   -0.825914
H       -1.939275   -0.091616    1.662233
H       -2.731675   -1.624632    1.334525
C       -4.072409    0.077189    1.363852
H       -4.071337    1.148189    1.132586
H       -4.877544   -0.393050    0.788754
H       -4.305878   -0.036885    2.427623
C       -1.271199   -2.180880   -1.226254
C        0.100428   -2.321183   -0.924838
H       -1.565767   -1.986168   -2.252884
H       -1.984988   -2.750170   -0.641509
H        0.821382   -2.252448   -1.736798
H        0.389135   -2.962678   -0.094038

23
Ni-D-t_066, G=-1302.058574 a.u., freq(imag)=i280.00
C       -2.853883   -0.606851    0.419819
H       -3.890340   -0.637787    0.754590
C       -2.354548   -1.739252   -0.083642
H       -2.846724   -2.693881   -0.202456
S       -2.046999    0.927423    0.621347
Cl      -0.674432   -1.758189   -0.654425
Ni       0.029428    0.562189   -0.172080
C        2.003074   -0.010981   -0.531721
C        2.387694   -0.596318    0.825157
H        2.880344    0.412349   -1.021097
H        1.614316   -0.751186   -1.242183
H        1.509654   -0.996864    1.346760
H        2.784301    0.203478    1.465291
C        3.441413   -1.711064    0.694010
H        3.058828   -2.548527    0.099090
H        4.351020   -1.340999    0.205894
H        3.721502   -2.100095    1.679779
C        1.525060    2.092445   -0.535869
C        0.252013    2.508012   -0.084949
H        1.768718    2.207238   -1.588360
H        2.370287    2.191861    0.138504
H       -0.462568    2.913840   -0.796016
H        0.129059    2.833787    0.945309

27
Ni-D-t_067, G=-1279.938092 a.u., freq(imag)=i355.04
C        2.496873    1.400107   -0.181208
C        2.936486    0.276937    0.416985
S        0.838410    1.449467   -0.803417
S        2.001913   -1.161982    0.731704
C        0.102404    2.772348    0.239673
H        0.602707    3.718791    0.020315
H       -0.954978    2.861389   -0.021633
H        0.211914    2.524783    1.297116
H        3.123854    2.263181   -0.382140
H        3.976758    0.231777    0.740156
Ni       0.010091   -0.677072   -0.181406
C       -2.024128   -0.095584   -0.603226
C       -2.529699    0.342078    0.769542
H       -2.851770   -0.465256   -1.210569
H       -1.603668    0.725414   -1.191792
H       -1.712270    0.760366    1.370258
H       -2.886083   -0.535906    1.325628
C       -3.673334    1.367884    0.680125
H       -3.356030    2.280957    0.161511
H       -4.527918    0.957546    0.128738
H       -4.023482    1.655112    1.678608
C       -1.554377   -2.145243   -0.647589
C       -0.355873   -2.602423   -0.043411
H       -1.668263   -2.265866   -1.722010
H       -2.478914   -2.259541   -0.089617
H        0.404553   -3.072943   -0.660678
H       -0.374254   -2.918186    0.997541

27
Ni-D-t_068, G=-1341.707819 a.u., freq(imag)=i209.11
C        2.452507    0.475394    0.471536
H        3.243968    0.383071    1.210496
C        2.230972    1.656341   -0.106559
H        2.804515    2.541050    0.144846
S        1.639775   -1.049067    0.032522
C        1.875492   -2.004708    1.583847
H        1.396170   -2.973639    1.430454
H        2.945670   -2.157604    1.740723
H        1.426923   -1.494125    2.437224
Cl       1.026257    1.933091   -1.331453
Ni      -0.552408   -0.555558   -0.084868
C       -2.393154    0.317614   -0.018901
C       -1.744270    0.793680    1.288573
H       -3.449581    0.122767    0.149035
H       -2.279526    1.041467   -0.830771
H       -0.616412    0.741970    1.291401
H       -2.073726    0.171656    2.126083
C       -2.057879    2.282068    1.549839
H       -1.672337    2.913899    0.744030
H       -3.138740    2.434388    1.622506
H       -1.604354    2.604907    2.491589
C       -2.334045   -1.438399   -0.951960
C       -1.031201   -1.946747   -1.298632
H       -2.921669   -1.003517   -1.756940
H       -2.920273   -2.028750   -0.252026
H       -0.628186   -1.729086   -2.287347
H       -0.718313   -2.901767   -0.877100

29
Ni-D-t_069, G=-1157.068757 a.u., freq(imag)=i244.67
C        1.741452    0.742274   -0.212864
C        2.071292   -0.557164    0.145216
C        3.401074   -0.925596    0.318064
C        4.389020    0.042612    0.120881
C        4.046760    1.348093   -0.240797
C        2.708424    1.711588   -0.412874
H        3.656997   -1.941667    0.598765
H        5.430638   -0.231047    0.251857
H        4.822147    2.091643   -0.392233
H        2.414126    2.716957   -0.694484
F        0.413249    1.060664   -0.374722
Cl       0.770663   -1.739048    0.386312
Ni      -1.175342   -0.592749   -0.155880
C       -2.586627    0.785969   -0.522434
C       -2.529160    1.561018    0.790372
H       -3.550036    0.908859   -1.013384
H       -1.830684    1.076560   -1.275810
H       -1.584190    1.394905    1.325703
H       -3.330412    1.214304    1.453120
C       -2.686321    3.072906    0.530267
H       -1.874401    3.455359   -0.097550
H       -3.636320    3.291819    0.031583
H       -2.667829    3.619074    1.478520
C       -3.259934   -1.205954   -0.424994
C       -2.291834   -2.160702   -0.023247
H       -3.598180   -1.223526   -1.457136
H       -4.004703   -0.885429    0.298054
H       -1.914800   -2.871838   -0.758051
H       -2.268164   -2.491435    1.015340

31
Ni-D-t_070, G=-1133.738453 a.u., freq(imag)=i331.91
C        4.109789    1.469586   -0.136674
C        4.837724    0.295152    0.184144
C        4.337644   -0.965191    0.422359
C        2.753844    1.661413   -0.292779
C        2.983428   -1.375469    0.400994
C        1.654138    0.749586   -0.184073
C        1.868531   -0.625772    0.140763
H        4.715535    2.360397   -0.283405
H        5.916288    0.410503    0.248290
H        5.054577   -1.747005    0.655584
H        2.446484    2.673276   -0.542811
H        2.785120   -2.421996    0.618316
F        0.704787   -1.368767    0.210752
S        0.079658    1.342672   -0.449472
Ni      -1.222138   -0.615491   -0.182326
C       -3.115869    0.304985   -0.456042
C       -3.291952    1.040153    0.870273
H       -4.083632    0.139459   -0.928319
H       -2.530168    0.841638   -1.212573
H       -2.328577    1.222481    1.360509
H       -3.877619    0.416523    1.557321
C       -4.013752    2.383596    0.657555
H       -3.436109    3.049200    0.006677
H       -5.000341    2.237341    0.203791
H       -4.156256    2.892116    1.616543
C       -3.175673   -1.717004   -0.353582
C       -1.969488   -2.363641    0.032034
H       -3.525180   -1.876963   -1.370078
H       -3.969588   -1.640338    0.384327
H       -1.447197   -2.981565   -0.700085
H       -1.831275   -2.649524    1.075989

29
Ni-D-t_071, G=-1095.309002 a.u., freq(imag)=i247.19
C        1.681437    0.713950   -0.227567
C        1.993384   -0.590775    0.144349
C        3.363613   -0.845368    0.350196
C        4.316869    0.158677    0.184995
C        3.941825    1.452654   -0.190939
C        2.590770    1.739578   -0.403410
H        3.665914   -1.846732    0.642129
H        5.365554   -0.072192    0.351542
H        4.687026    2.231469   -0.319468
H        2.247188    2.726349   -0.696993
F        0.331494    1.000602   -0.441841
S        0.747894   -1.827989    0.346767
Ni      -1.064684   -0.630105   -0.173087
C       -2.489603    0.792950   -0.529683
C       -2.496063    1.589940    0.772283
H       -3.464231    0.843417   -1.015345
H       -1.765323    1.167430   -1.269462
H       -1.523531    1.528333    1.275625
H       -3.230496    1.154663    1.463379
C       -2.838474    3.072267    0.536610
H       -2.097676    3.548448   -0.116067
H       -3.821780    3.181656    0.063727
H       -2.856189    3.623528    1.483872
C       -3.105763   -1.270683   -0.360757
C       -2.151475   -2.229463    0.056317
H       -3.459903   -1.306166   -1.387130
H       -3.837005   -0.911343    0.357732
H       -1.783806   -2.963742   -0.655856
H       -2.103475   -2.522121    1.102692

33
Ni-D-t_072, G=-1134.965249 a.u., freq(imag)=i165.93
C       -1.632177    0.809327    0.368191
C       -1.913557   -0.420125   -0.222746
C       -3.187560   -0.617981   -0.769237
C       -4.139456    0.400211   -0.694711
C       -3.824486    1.617730   -0.085118
C       -2.553645    1.836913    0.455361
H       -3.423786   -1.562348   -1.249986
H       -5.126159    0.243629   -1.117991
H       -4.566861    2.407627   -0.031786
H       -2.282450    2.774340    0.928867
F       -0.369061    1.002763    0.879846
S       -0.661896   -1.701481   -0.291206
C       -0.913954   -2.550864    1.326317
H       -1.911534   -2.994051    1.332598
H       -0.163569   -3.342470    1.390046
H       -0.797995   -1.852462    2.156310
Ni       1.269162   -0.505007    0.034331
C        2.571859    0.929892    0.448507
C        2.220033    1.952471   -0.623124
H        3.616822    0.992146    0.745046
H        1.974049    1.000365    1.376737
H        1.208318    1.794524   -1.022750
H        2.910471    1.848320   -1.468139
C        2.301271    3.386349   -0.058781
H        1.583622    3.531466    0.755767
H        3.303149    3.602958    0.326177
H        2.075638    4.112980   -0.845857
C        3.348143   -1.017774   -0.303320
C        2.374645   -1.947706   -0.707748
H        3.898403   -1.194846    0.615695
H        3.864800   -0.426044   -1.052535
H        2.198368   -2.834404   -0.100672
H        2.107366   -2.033382   -1.759652

35
Ni-D-t_073, G=-1190.536913 a.u., freq(imag)=i212.61
C        4.634179   -0.043950    0.172506
C        4.039304   -1.120422    0.767549
C        2.692497   -1.565348    0.613076
C        4.011755    0.867066   -0.730845
C        1.608177   -0.929816    0.074538
C        2.687133    1.059476   -1.003748
C        1.495661    0.438720   -0.439117
H        5.696959    0.101100    0.345373
H        4.666233   -1.765583    1.377065
H        2.497053   -2.561987    0.998927
H        4.692812    1.524400   -1.266889
H        2.478456    1.827563   -1.740625
N        0.330179    1.046839   -0.481946
C        0.260433    2.414449   -1.018944
H        0.404233    2.423997   -2.107303
H       -0.728708    2.824462   -0.812871
H        1.008859    3.072057   -0.560593
Cl       0.137397   -1.904209    0.021024
Ni      -1.354998    0.444469    0.215817
C       -3.207961   -0.371287    0.447457
C       -3.135606   -0.242330   -1.083195
H       -4.224926   -0.163618    0.772037
H       -2.922867   -1.366235    0.801685
H       -2.091906   -0.140019   -1.483750
H       -3.668210    0.656140   -1.409582
C       -3.709013   -1.496869   -1.772301
H       -3.142572   -2.392923   -1.498450
H       -4.753199   -1.649566   -1.482744
H       -3.669602   -1.385343   -2.860104
C       -2.636593    0.867470    1.897428
C       -1.249049    1.255653    1.934652
H       -2.963874    0.132027    2.628769
H       -3.361492    1.659783    1.726800
H       -0.569172    0.696596    2.576587
H       -1.000629    2.308828    1.814674

35
Ni-D-t_074, G=-830.186126 a.u., freq(imag)=i209.64
C        4.624191    0.438030   -0.009118
C        3.970083    1.461980   -0.637344
C        2.565859    1.625912   -0.792426
C        4.031093   -0.689565    0.627472
C        1.537212    0.823091   -0.400024
C        2.719326   -1.064646    0.758646
C        1.488788   -0.455438    0.295381
H        5.709128    0.483202    0.018930
H        4.576337    2.254526   -1.066685
H        2.240577    2.528493   -1.303420
H        4.741178   -1.375326    1.084153
H        2.578272   -1.991120    1.300668
N        0.308354   -1.016287    0.500371
C        0.235888   -2.292834    1.224403
H        0.648002   -2.207709    2.237828
H       -0.809417   -2.588559    1.314671
H        0.769130   -3.092968    0.694708
F        0.311171    1.314898   -0.716228
Ni      -1.393968   -0.390934   -0.117499
C       -3.111821    0.662247   -0.341638
C       -2.860838    0.841070    1.165740
H       -4.183001    0.590204   -0.515821
H       -2.714345    1.492479   -0.935006
H       -1.801144    0.640398    1.477328
H       -3.473435    0.134773    1.734451
C       -3.147929    2.290006    1.607597
H       -2.498762    2.999409    1.084205
H       -4.187911    2.556204    1.395063
H       -2.981811    2.400126    2.683593
C       -2.934158   -0.927661   -1.515296
C       -1.628448   -1.534438   -1.615162
H       -3.258575   -0.320134   -2.357126
H       -3.728668   -1.539302   -1.094131
H       -0.979834   -1.238180   -2.438882
H       -1.509111   -2.566953   -1.290493

43
Ni-D-t_075, G=-864.840965 a.u., freq(imag)=i233.04
C       -3.185526    1.899291   -0.657179
C       -1.996442    1.739698    0.121908
C       -1.297866    0.609165    0.452805
C       -4.087643    0.944697   -1.031629
C       -1.579018   -0.749887   -0.026986
C       -4.008478   -0.449347   -0.738794
C       -2.942901   -1.176435   -0.290561
H       -3.429866    2.929488   -0.903474
H       -1.598424    2.680459    0.481668
H       -4.982581    1.277861   -1.549827
H       -4.914793   -1.019002   -0.932562
C       -0.814581   -2.961106   -0.475875
H       -1.357440   -3.017710   -1.427294
H        0.119007   -3.504352   -0.584025
H       -1.408059   -3.479041    0.289185
H       -3.120445   -2.239639   -0.169604
C        0.327194    2.028856    1.643319
H        0.566693    2.616112    0.755947
H       -0.446935    2.542337    2.226858
H        1.216345    1.956763    2.271117
C       -0.276689   -0.106296    2.550993
H       -0.601612   -1.123512    2.345624
H        0.684341   -0.141175    3.068204
H       -1.013658    0.395037    3.190559
N       -0.552689   -1.571565   -0.089513
N       -0.099300    0.663438    1.270967
Ni       1.209391   -0.675622    0.121231
C        2.720711    0.721978   -0.044677
C        2.248826    1.472739   -1.289171
H        3.809113    0.710154   -0.011531
H        2.416850    1.168791    0.903172
H        1.152319    1.540045   -1.326715
H        2.544583    0.913536   -2.186421
C        2.846007    2.891474   -1.370030
H        2.554571    3.503882   -0.508667
H        3.940609    2.854529   -1.394284
H        2.506189    3.402096   -2.277426
C        3.273436   -1.386622   -0.352327
C        2.198201   -2.267148   -0.495053
H        3.890063   -1.424143    0.540671
H        3.768962   -1.014501   -1.242397
H        2.000657   -2.995109    0.289965
H        1.853096   -2.524952   -1.493855

33
Ni-D-t_076, G=-766.893918 a.u., freq(imag)=i209.19
C        3.689194    1.742486   -0.211046
C        2.373302    2.020494   -0.406331
C        1.409516    0.961779   -0.247574
C        1.878829   -0.419159    0.120048
C        3.301139   -0.633076    0.311484
C        4.152595    0.410708    0.146336
H        4.431088    2.527807   -0.322766
H        2.011577    3.007108   -0.674330
H        3.686099   -1.612037    0.567037
H        5.219463    0.260300    0.278874
O        0.179245    1.125410   -0.390380
N        0.900349   -1.279326    0.219633
C        1.159086   -2.664314    0.602012
H        0.467558   -2.938803    1.402203
H        0.950535   -3.312598   -0.255644
H        2.178943   -2.843026    0.942161
Ni      -0.902389   -0.552548   -0.189511
C       -2.520453    0.696578   -0.526735
C       -2.638874    1.388481    0.825241
H       -3.496919    0.580051   -0.991599
H       -1.883543    1.217050   -1.249357
H       -1.661999    1.484652    1.315046
H       -3.271560    0.791372    1.494524
C       -3.252027    2.794789    0.666955
H       -2.622087    3.432149    0.037376
H       -4.247179    2.743875    0.211874
H       -3.351931    3.276364    1.645359
C       -2.891194   -1.491869   -0.526491
C       -1.816516   -2.290507   -0.117051
H       -3.182022   -1.484357   -1.572307
H       -3.680371   -1.257462    0.179910
H       -1.308426   -2.911516   -0.852340
H       -1.776330   -2.635919    0.914838

35
Ni-D-t_077, G=-805.804381 a.u., freq(imag)=i269.89
C        3.481032    2.024750   -0.264102
C        2.096472    1.911688   -0.377881
C        1.240661    0.800260   -0.240170
C        4.427820    1.047723    0.024502
C        1.631167   -0.587281    0.090576
C        4.170480   -0.305985    0.271425
C        2.975139   -1.011188    0.301658
H        3.870520    3.028541   -0.427567
H        1.550510    2.821577   -0.615025
H        5.467629    1.362055    0.061397
H        5.051362   -0.913852    0.474611
O       -0.020507    0.984633   -0.409444
N        0.580051   -1.409428    0.170214
H        3.093829   -2.065972    0.520517
C        0.826573   -2.800658    0.517226
H        1.442419   -3.310209   -0.239836
H        1.344473   -2.893489    1.483501
H       -0.115250   -3.339095    0.595366
Ni      -1.127998   -0.576734   -0.215875
C       -2.707040    0.800517   -0.515139
C       -2.821720    1.502699    0.834593
H       -3.676020    0.785429   -1.016064
H       -2.010992    1.302497   -1.192307
H       -1.835901    1.577940    1.305313
H       -3.453747    0.911797    1.513670
C       -3.420485    2.913948    0.698725
H       -2.791402    3.545912    0.061282
H       -4.422522    2.880651    0.252871
H       -3.504544    3.401551    1.677558
C       -3.187020   -1.288638   -0.468603
C       -2.194709   -2.208987   -0.075121
H       -3.520309   -1.296403   -1.502540
H       -3.954543   -1.004566    0.245350
H       -1.790447   -2.898313   -0.813925
H       -2.167636   -2.551664    0.958266

39
Ni-D-t_078, G=-845.439493 a.u., freq(imag)=i306.61
C       -3.980940    1.567075   -0.201505
C       -2.610538    1.689844    0.157627
C       -1.607008    0.755951    0.218616
C       -4.683885    0.435744   -0.515139
C       -1.639338   -0.667437   -0.137597
C       -4.171230   -0.887657   -0.550144
C       -2.890061   -1.347643   -0.388597
H       -4.531135    2.504246   -0.202814
H       -2.320928    2.704200    0.406245
H       -5.741090    0.549914   -0.736523
H       -4.910519   -1.662409   -0.740804
O       -0.346897    1.129367    0.617839
N       -0.480823   -1.308057   -0.177891
H       -2.796376   -2.424100   -0.457716
C       -0.460791   -2.708447   -0.614441
H        0.569120   -3.012723   -0.785663
H       -0.891062   -3.376928    0.143711
H       -1.012458   -2.845094   -1.551878
C       -0.132452    2.406920    1.254727
H       -0.838279    2.533943    2.079314
H        0.884980    2.375074    1.640415
H       -0.229498    3.222912    0.532882
Ni       1.154256   -0.414984    0.309302
C        2.755679    0.821352    0.038829
C        3.569171    0.424554   -1.188108
H        3.335162    1.405231    0.757253
H        1.902654    1.454654   -0.263092
H        2.972612   -0.225077   -1.841788
H        4.450343   -0.157037   -0.890310
C        4.025996    1.659574   -1.984556
H        3.171316    2.242024   -2.347848
H        4.649818    2.319416   -1.371293
H        4.615344    1.354334   -2.855211
C        2.925423   -0.774260    1.405516
C        2.187254   -1.911591    0.965859
H        2.708530   -0.353469    2.385905
H        3.969100   -0.690577    1.123620
H        1.519116   -2.418764    1.659196
H        2.621346   -2.542640    0.191950

43
Ni-D-t_079, G=-1151.470154 a.u., freq(imag)=i345.53
C        3.364845   -1.742971   -1.076229
C        2.199172   -1.720014   -0.244850
C        1.472753   -0.660192    0.224355
C        4.202487   -0.700225   -1.350271
C        1.676400    0.766613   -0.042126
C        4.085287    0.639186   -0.861160
C        3.024428    1.269930   -0.278302
H        3.644224   -2.720615   -1.461113
H        1.840996   -2.709022    0.030499
H        5.090564   -0.914250   -1.939061
H        4.971346    1.255479   -0.999067
C        0.890208    3.014338   -0.038606
H        1.365204    3.262175   -0.995936
H       -0.038782    3.568584    0.033117
H        1.543024    3.364049    0.771437
H        3.195109    2.303640    0.000186
C       -0.411088   -2.680505    1.312101
H       -0.630698   -3.089292    0.321938
H        0.418500   -3.236662    1.760872
H       -1.294060   -2.826333    1.943353
C        0.447518   -0.443915    2.941752
H        0.770816    0.599390    2.978192
H       -0.416988   -0.557625    3.603635
H        1.256917   -1.090363    3.294974
N        0.632976    1.572227    0.075423
P       -0.057854   -0.876769    1.216368
Ni      -1.225340    0.784347    0.153938
C       -2.962929   -0.472649   -0.214194
C       -2.499112   -1.164263   -1.493895
H       -4.047850   -0.380323   -0.216152
H       -2.737161   -1.023896    0.699496
H       -1.412533   -1.326256   -1.488955
H       -2.697504   -0.514884   -2.356390
C       -3.215051   -2.511125   -1.707495
H       -3.021182   -3.206825   -0.882644
H       -4.299736   -2.373180   -1.776704
H       -2.877504   -2.985431   -2.635349
C       -3.255418    1.613260   -0.404196
C       -2.111366    2.435622   -0.419222
H       -3.934008    1.678296    0.441476
H       -3.732943    1.382094   -1.350870
H       -1.953300    3.102675    0.427023
H       -1.704765    2.764242   -1.373663

33
Ni-D-t_080, G=-1089.853000 a.u., freq(imag)=i283.99
C       -1.774189   -0.928772   -0.262013
C       -1.836649    0.420903    0.344120
C       -3.130520    0.937796    0.731689
C       -4.255235    0.227466    0.439123
C       -4.190188   -1.048739   -0.224473
C       -2.990711   -1.602387   -0.579693
H       -3.208202    1.915308    1.191114
H       -5.229500    0.635685    0.689801
H       -5.114895   -1.576512   -0.436671
H       -2.936962   -2.571337   -1.064496
N       -0.694217    1.067840    0.461067
C       -0.624649    2.311102    1.228381
H       -1.328275    2.325858    2.064803
H        0.389012    2.416899    1.621840
H       -0.821160    3.171066    0.575619
S       -0.269173   -1.646298   -0.460404
Ni       0.935125    0.344177   -0.253237
C        2.808225   -0.610748   -0.428199
C        3.056588   -0.481080    1.071338
H        3.743778   -0.555016   -0.979016
H        2.330138   -1.542279   -0.735963
H        2.115454   -0.433766    1.644044
H        3.599332    0.449551    1.277006
C        3.869736   -1.683772    1.595060
H        3.329454   -2.624019    1.443540
H        4.834668   -1.756750    1.082751
H        4.061240   -1.570676    2.666831
C        2.521390    1.158291   -1.569291
C        1.391984    1.959052   -1.264910
H        2.564688    0.645266   -2.526141
H        3.479643    1.493943   -1.186842
H        0.577175    2.038368   -1.982371
H        1.522496    2.812668   -0.603016

35
Ni-D-t_081, G=-1128.761365 a.u., freq(imag)=i342.23
C       -4.757602   -0.639838    0.105543
C       -3.978711   -1.768690   -0.070536
C       -2.586396   -1.867220   -0.222071
C       -4.284315    0.681050    0.184770
C       -1.568473   -0.910632   -0.193767
C       -2.992138    1.169039    0.199117
C       -1.712686    0.515725    0.140860
H       -5.834086   -0.778607    0.166002
H       -4.509682   -2.717484   -0.124063
H       -2.222239   -2.877768   -0.392207
H       -5.055452    1.447538    0.248083
H       -2.939217    2.250541    0.245894
N       -0.583208    1.195793    0.353614
C       -0.702835    2.538423    0.918833
H       -1.484813    2.583119    1.686772
H        0.237125    2.814097    1.392264
H       -0.930463    3.299356    0.156287
S        0.039407   -1.449672   -0.507075
Ni       1.145014    0.506381   -0.227255
C        2.995931   -0.617500   -0.507068
C        3.309006   -1.007706    0.935304
H        3.922691   -0.517302   -1.073912
H        2.425291   -1.376253   -1.045044
H        2.382763   -1.179081    1.495310
H        3.827269   -0.179097    1.439264
C        4.185616   -2.270150    1.013538
H        3.679040   -3.129080    0.558623
H        5.138138   -2.125963    0.488437
H        4.411445   -2.526967    2.055459
C        3.042493    1.456030   -0.877431
C        1.999149    2.271790   -0.382231
H        3.173543    1.363291   -1.952689
H        3.971818    1.434303   -0.316438
H        1.362458    2.810211   -1.081601
H        2.141703    2.748758    0.585440

39
Ni-D-t_082, G=-1168.416319 a.u., freq(imag)=i290.70
C       -4.667667   -0.205678   -0.555858
C       -3.933012   -1.175175   -1.173534
C       -2.559664   -1.505171   -0.938223
C       -4.218419    0.700264    0.457683
C       -1.594931   -0.822445   -0.251252
C       -2.955737    0.982150    0.892260
C       -1.672181    0.475807    0.427232
H       -5.720592   -0.137192   -0.816071
H       -4.448214   -1.818024   -1.882270
H       -2.235789   -2.438712   -1.392068
H       -5.008278    1.276120    0.935004
H       -2.896387    1.742086    1.663102
N       -0.538445    1.097899    0.676888
C       -0.546674    2.302444    1.514537
H       -1.050991    2.121872    2.471284
H        0.479392    2.586412    1.738722
H       -1.040894    3.145821    1.015424
S        0.042305   -1.586062   -0.206109
C        0.085820   -2.201020    1.527782
H        1.076691   -2.637000    1.676172
H       -0.068160   -1.381149    2.231419
H       -0.673999   -2.974286    1.656055
Ni       1.113714    0.544389   -0.253933
C        2.955451   -0.308051   -0.830440
C        3.540863   -0.456000    0.571574
H        3.748742   -0.124816   -1.552478
H        2.432375   -1.193140   -1.199530
H        2.752389   -0.570515    1.330599
H        4.085897    0.458021    0.839471
C        4.494586   -1.663175    0.661346
H        3.975564   -2.602148    0.436295
H        5.322911   -1.562043   -0.048159
H        4.919791   -1.743695    1.667377
C        2.556355    1.706988   -1.474052
C        1.495873    2.380056   -0.836070
H        2.473835    1.447340   -2.525755
H        3.565298    1.914845   -1.134127
H        0.608410    2.647585   -1.406802
H        1.726273    3.025476    0.008064

33
Ni-D-t_083, G=-1152.075620 a.u., freq(imag)=i320.55
C        2.056161   -0.878465   -0.088692
C        1.806232    0.506793   -0.290548
C        2.979860    1.301109   -0.408984
C        4.260036    0.758714   -0.349307
C        4.452143   -0.609486   -0.159883
C        3.328991   -1.428474   -0.028021
H        2.877158    2.369702   -0.552387
H        5.117040    1.420261   -0.449695
H        5.448655   -1.037475   -0.112871
H        3.435623   -2.498217    0.121592
N        0.529652    1.015601   -0.406287
C        0.436960    2.443695   -0.691448
H        0.946835    2.698797   -1.632842
H       -0.614217    2.720233   -0.801756
H        0.870659    3.076170    0.101650
Cl       0.690385   -1.998907    0.078701
Ni      -0.986922    0.221573    0.282849
C       -2.791092   -0.721051    0.069844
C       -3.635226    0.196099   -0.812727
H       -3.423206   -1.412269    0.631413
H       -2.117205   -1.364734   -0.526195
H       -2.991587    0.887097   -1.372545
H       -4.283055    0.819953   -0.181843
C       -4.503864   -0.595595   -1.804542
H       -3.885259   -1.197969   -2.480014
H       -5.184895   -1.275519   -1.278660
H       -5.110419    0.079965   -2.418575
C       -2.354145    0.109099    1.875481
C       -1.265954    1.046049    1.977238
H       -2.265914   -0.814787    2.443515
H       -3.364484    0.513379    1.875347
H       -0.413718    0.801463    2.608868
H       -1.472924    2.111202    1.880859

41
Ni-D-t_084, G=-826.361707 a.u., freq(imag)=i315.02
C        3.341836   -0.544581    0.057281
C        1.981071   -0.273803    0.109152
C        1.461040    1.033026   -0.099579
C        2.413965    2.055354   -0.357003
C        3.776717    1.770847   -0.421297
C        4.258657    0.477617   -0.222777
H        3.714805   -1.549465    0.227864
H        2.077733    3.070137   -0.534907
H        4.471951    2.578526   -0.640950
H        5.320082    0.257752   -0.282775
C       -0.353235    2.561627   -0.072504
H       -1.409832    2.627721    0.196570
H        0.190344    3.197936    0.644346
H       -0.237613    3.033351   -1.066753
C        1.371362   -2.645207    0.103412
H        0.581380   -3.349713    0.363038
H        1.567171   -2.690386   -0.969682
H        2.276897   -2.945519    0.644140
N        0.108657    1.191638   -0.018175
N        0.960466   -1.274463    0.475279
C        0.748879   -1.228374    1.954998
H       -0.060568   -1.911291    2.231259
H        1.669417   -1.524377    2.476082
H        0.478698   -0.210756    2.237035
Ni      -0.817027   -0.528826   -0.277215
C       -2.670219    0.480808   -0.666626
C       -3.200856    0.776368    0.735362
H       -3.507816    0.353374   -1.354381
H       -2.065295    1.276132   -1.097787
H       -2.377522    1.043611    1.407263
H       -3.654033   -0.133018    1.156669
C       -4.257550    1.895738    0.744296
H       -3.843413    2.838269    0.367276
H       -5.114838    1.634380    0.111408
H       -4.632027    2.076465    1.759085
C       -2.598089   -1.598927   -1.118024
C       -1.505257   -2.347681   -0.654245
H       -2.706394   -1.444628   -2.187962
H       -3.537362   -1.650094   -0.575753
H       -0.813740   -2.765814   -1.381575
H       -1.605050   -2.902559    0.278094

35
Ni-D-t_085, G=-805.804381 a.u., freq(imag)=i269.89
C        3.481032    2.024750   -0.264102
C        2.096472    1.911688   -0.377881
C        1.240661    0.800260   -0.240170
C        4.427820    1.047723    0.024502
C        1.631167   -0.587281    0.090576
C        4.170480   -0.305985    0.271425
C        2.975139   -1.011188    0.301658
H        3.870520    3.028541   -0.427567
H        1.550510    2.821577   -0.615025
H        5.467629    1.362055    0.061397
H        5.051362   -0.913852    0.474611
O       -0.020507    0.984633   -0.409444
N        0.580051   -1.409428    0.170214
C        0.826573   -2.800658    0.517226
H        1.344473   -2.893489    1.483501
H       -0.115250   -3.339095    0.595366
H        1.442419   -3.310209   -0.239836
H        3.093829   -2.065972    0.520517
Ni      -1.127998   -0.576734   -0.215875
C       -2.707040    0.800517   -0.515139
C       -2.821720    1.502699    0.834593
H       -3.676020    0.785429   -1.016064
H       -2.010992    1.302497   -1.192307
H       -1.835901    1.577940    1.305313
H       -3.453747    0.911797    1.513670
C       -3.420485    2.913948    0.698725
H       -2.791402    3.545912    0.061282
H       -4.422522    2.880651    0.252871
H       -3.504544    3.401551    1.677558
C       -3.187020   -1.288638   -0.468603
C       -2.194709   -2.208987   -0.075121
H       -3.520309   -1.296403   -1.502540
H       -3.954543   -1.004566    0.245350
H       -1.790447   -2.898313   -0.813925
H       -2.167636   -2.551664    0.958266

37
Ni-D-t_086, G=-806.963255 a.u., freq(imag)=i340.21
C        3.001290    1.566888   -0.135435
C        1.832007    0.827101   -0.049453
C        1.823876   -0.554471    0.303359
C        3.089860   -1.143065    0.525260
C        4.270126   -0.400834    0.434165
C        4.238832    0.950569    0.108263
H        2.972082    2.618630   -0.398480
H        3.148122   -2.194102    0.782983
H        5.220939   -0.894774    0.619158
H        5.153901    1.530039    0.031512
C        0.668074   -2.595594    0.827814
H       -0.346722   -2.975526    0.963414
H        1.172434   -3.231226    0.078273
H        1.203641   -2.731801    1.780495
C        0.468298    2.734129   -0.611406
H       -0.594733    2.947892   -0.737878
H        0.872238    3.356233    0.196757
H        0.997716    2.960652   -1.544752
N        0.613621   -1.194450    0.450628
O        0.566802    1.353033   -0.294374
Ni      -0.899278   -0.408060   -0.272002
C       -2.631207    0.710649   -0.176702
C       -3.496914    0.166018    0.957048
H       -3.225935    1.292124   -0.886465
H       -1.872404    1.409026    0.215074
H       -2.880807   -0.423871    1.647350
H       -4.252045   -0.521880    0.552349
C       -4.204263    1.284160    1.740195
H       -3.479331    1.965411    2.201528
H       -4.852106    1.879028    1.084728
H       -4.827381    0.868510    2.540567
C       -2.456159   -0.677617   -1.662695
C       -1.539952   -1.766152   -1.456067
H       -2.287334   -0.032614   -2.523703
H       -3.511658   -0.869100   -1.483020
H       -0.749222   -1.940101   -2.183661
H       -1.894589   -2.660685   -0.945664

41
Ni-D-t_087, G=-1113.003320 a.u., freq(imag)=i250.04
C        3.409540    0.042260    0.414168
C        2.041962    0.042087    0.126231
C        1.311551    1.240978   -0.148657
C        2.087452    2.443292   -0.115361
C        3.444404    2.422705    0.179734
C        4.132094    1.231758    0.449396
H        3.917521   -0.900729    0.611166
H        1.617956    3.399631   -0.306694
H        3.984005    3.367681    0.202122
H        5.193220    1.235751    0.678542
C       -0.576489    2.462838   -0.842602
H       -1.610397    2.369157   -1.171862
H       -0.569849    3.214391   -0.033898
H       -0.016354    2.895686   -1.687538
C        1.601718   -2.379227   -1.467411
H        1.031054   -3.307769   -1.576151
H        1.459467   -1.772499   -2.366109
H        2.665123   -2.623235   -1.370545
N       -0.027138    1.182100   -0.429956
C        1.459979   -2.519872    1.412681
H        0.927903   -3.473598    1.340526
H        2.536120   -2.721633    1.425532
H        1.184821   -2.032292    2.352445
P        1.013648   -1.415749    0.000091
Ni      -1.017296   -0.563569   -0.194216
C       -2.915443    0.361821   -0.421534
C       -3.106972    1.195248    0.843508
H       -3.886591    0.002509   -0.765399
H       -2.493736    0.903705   -1.268924
H       -2.157075    1.634187    1.163352
H       -3.428983    0.535686    1.663443
C       -4.159321    2.305265    0.671276
H       -3.860577    3.018549   -0.106007
H       -5.132371    1.888042    0.382693
H       -4.298042    2.866037    1.603776
C       -2.818630   -1.794432   -0.098472
C       -1.613983   -2.448693    0.213219
H       -3.271038   -1.985361   -1.066592
H       -3.524893   -1.592876    0.700529
H       -1.195141   -3.145789   -0.509531
H       -1.389780   -2.669948    1.254446

35
Ni-D-t_088, G=-1128.761365 a.u., freq(imag)=i342.23
C       -4.284315    0.681050    0.184770
C       -4.757602   -0.639838    0.105543
C       -3.978711   -1.768690   -0.070536
C       -2.992138    1.169039    0.199117
C       -2.586396   -1.867220   -0.222071
C       -1.712686    0.515725    0.140860
C       -1.568473   -0.910632   -0.193767
H       -5.055452    1.447537    0.248083
H       -5.834086   -0.778607    0.166002
H       -4.509682   -2.717485   -0.124062
H       -2.939217    2.250541    0.245894
H       -2.222239   -2.877768   -0.392207
S        0.039407   -1.449672   -0.507075
N       -0.583208    1.195793    0.353614
C       -0.702835    2.538424    0.918833
H       -1.484813    2.583119    1.686771
H        0.237124    2.814097    1.392264
H       -0.930463    3.299356    0.156287
Ni       1.145014    0.506381   -0.227255
C        2.995931   -0.617500   -0.507068
C        3.309006   -1.007706    0.935304
H        3.922690   -0.517301   -1.073912
H        2.425291   -1.376253   -1.045044
H        2.382763   -1.179081    1.495310
H        3.827269   -0.179097    1.439264
C        4.185615   -2.270150    1.013538
H        3.679040   -3.129080    0.558623
H        5.138138   -2.125963    0.488437
H        4.411444   -2.526967    2.055459
C        3.042493    1.456030   -0.877430
C        1.999149    2.271790   -0.382230
H        3.173543    1.363291   -1.952688
H        3.971818    1.434303   -0.316438
H        1.362458    2.810211   -1.081601
H        2.141703    2.748758    0.585441

37
Ni-D-t_089, G=-1129.948460 a.u., freq(imag)=i330.59
C       -1.857514   -0.809707   -0.318967
C       -1.883868    0.483044    0.284749
C       -3.179517    1.043098    0.470425
C       -4.328287    0.351368    0.097926
C       -4.267850   -0.920190   -0.481352
C       -3.012159   -1.493493   -0.690418
H       -3.279245    2.034218    0.897698
H       -5.295652    0.823989    0.255040
H       -5.171439   -1.444628   -0.776112
H       -2.923007   -2.474641   -1.150551
N       -0.709745    1.067507    0.674885
C       -0.832137    2.301870    1.430531
H       -1.544664    2.185665    2.261010
H        0.133553    2.562277    1.869490
H       -1.172386    3.165280    0.829952
S       -0.245623   -1.535428   -0.555509
C       -0.043966   -2.466459    1.019465
H       -0.770093   -3.281715    1.054822
H        0.968863   -2.879190    1.037349
H       -0.190062   -1.789107    1.863051
Ni       0.889401    0.568187   -0.245415
C        2.782612   -0.318128   -0.706943
C        3.331224   -0.491496    0.707626
H        3.601602   -0.177701   -1.413977
H        2.246369   -1.197976   -1.069730
H        2.513471   -0.632047    1.427573
H        3.848362    0.427519    1.016873
C        4.305378   -1.677870    0.818296
H        3.813396   -2.622598    0.556728
H        5.158942   -1.551743    0.141413
H        4.695494   -1.773741    1.838535
C        2.462149    1.700162   -1.248219
C        1.403341    2.409469   -0.628232
H        2.430418    1.531508   -2.322057
H        3.463786    1.852633   -0.857211
H        0.575657    2.780741   -1.228607
H        1.615170    2.976316    0.274943

37
Ni-D-t_090, G=-1191.742314 a.u., freq(imag)=i206.90
C       -1.731860   -1.036324    0.009823
C       -1.710474    0.324899    0.365305
C       -2.905822    1.043213    0.238040
C       -4.070648    0.433058   -0.230098
C       -4.067844   -0.916444   -0.572972
C       -2.891133   -1.654688   -0.451116
H       -2.944196    2.091682    0.505157
H       -4.978540    1.020936   -0.319097
H       -4.970055   -1.398273   -0.935495
H       -2.863540   -2.706173   -0.715570
N       -0.482663    0.948958    0.882673
C       -0.262699    0.497345    2.302085
H        0.634117    0.983875    2.693870
H       -1.122474    0.785418    2.917339
H       -0.139399   -0.583989    2.341583
C       -0.544327    2.441460    0.907930
H        0.442106    2.818459    1.184854
H       -0.812637    2.825906   -0.075139
H       -1.269661    2.796595    1.648875
Cl      -0.276787   -2.033381    0.110082
Ni       1.112444    0.447933   -0.253106
C        2.897433   -0.315242   -0.883752
C        3.168606   -0.089078    0.607548
H        3.785667   -0.059548   -1.456561
H        2.601632   -1.342832   -1.109942
H        2.233975   -0.015964    1.228477
H        3.703449    0.853236    0.759348
C        3.951709   -1.269227    1.219910
H        3.393103   -2.205806    1.125996
H        4.913528   -1.390271    0.712790
H        4.146790   -1.087839    2.281150
C        1.895516    0.773600   -2.254186
C        0.524081    1.077778   -1.962664
H        2.092634   -0.021785   -2.968605
H        2.584959    1.610884   -2.327793
H       -0.252267    0.420676   -2.352000
H        0.241166    2.125347   -1.877480

37
Ni-D-t_091, G=-831.388000 a.u., freq(imag)=i200.43
C       -1.592930    0.187909    1.003830
C       -1.474014   -0.603631   -0.147641
C       -2.525798   -0.557273   -1.070778
C       -3.641234    0.251103   -0.836274
C       -3.730463    1.018803    0.324590
C       -2.691884    0.990543    1.257820
H       -2.490669   -1.150513   -1.976210
H       -4.444615    0.268991   -1.565469
H       -4.600835    1.640537    0.507220
H       -2.721067    1.574794    2.171550
N       -0.277148   -1.440496   -0.308059
C       -0.158824   -2.032346   -1.671105
H        0.786409   -2.573582   -1.728105
H       -0.975083   -2.736695   -1.870299
H       -0.166457   -1.243627   -2.426006
C       -0.320016   -2.560482    0.691310
H        0.563763   -3.186538    0.562443
H       -0.331338   -2.151917    1.700305
H       -1.220204   -3.163337    0.526842
F       -0.564264    0.185597    1.898678
Ni       1.267220   -0.185001   -0.073269
C        2.301025    1.542097    0.103684
C        1.283532    1.936891   -0.972980
H        3.258522    2.014338   -0.102340
H        1.979173    1.802577    1.117426
H        0.389952    1.257482   -1.021134
H        1.744579    1.887802   -1.963940
C        0.700676    3.340112   -0.705296
H        0.180750    3.374786    0.257181
H        1.499100    4.088038   -0.692373
H       -0.009429    3.612804   -1.491728
C        3.387437   -0.157805    0.346425
C        2.640725   -1.368709    0.526080
H        3.823361    0.297617    1.231935
H        4.006558   -0.074580   -0.543339
H        2.441018   -1.708199    1.541725
H        2.753365   -2.160936   -0.213852

39
Ni-D-t_092, G=-845.454382 a.u., freq(imag)=i263.66
C       -3.370689    2.119353    0.314105
C       -2.070867    1.907291    0.689658
C       -1.203276    0.778327    0.468058
C       -4.249791    1.262595   -0.402928
C       -1.629974   -0.512954   -0.057436
C       -4.003271   -0.019780   -0.822436
C       -2.840387   -0.818260   -0.628157
H       -3.782643    3.089258    0.582569
H       -1.559426    2.717224    1.203419
H       -5.229793    1.672199   -0.632350
H       -4.811126   -0.520756   -1.349168
O        0.019259    0.914263    0.772533
N       -0.579779   -1.530741    0.087390
C       -0.666591   -2.630779   -0.907492
H       -0.658222   -2.215534   -1.917185
H        0.196781   -3.280946   -0.780606
H       -1.564710   -3.243111   -0.764368
H       -2.952719   -1.830171   -1.001547
C       -0.678243   -2.113684    1.471275
H        0.133400   -2.829870    1.610607
H       -0.586062   -1.320511    2.214777
H       -1.640268   -2.625775    1.598095
Ni       1.237179   -0.506108    0.157972
C        2.737226    0.947720    0.385760
C        2.537261    1.849416   -0.826260
H        3.781136    0.943807    0.695150
H        2.156212    1.248103    1.262771
H        1.485612    1.866214   -1.134360
H        3.110142    1.462550   -1.679403
C        2.992843    3.290002   -0.525675
H        2.414227    3.724443    0.297018
H        4.052062    3.321223   -0.246728
H        2.858569    3.926238   -1.407125
C        3.367015   -1.053673   -0.101877
C        2.360063   -1.971392   -0.458312
H        3.891409   -1.192978    0.838713
H        3.952217   -0.582325   -0.884749
H        2.172092   -2.816529    0.204002
H        2.156567   -2.145726   -1.514444

37
Ni-D-t_093, G=-806.991105 a.u., freq(imag)=i289.53
C        3.460672    2.146087   -0.102579
C        2.094486    2.235908   -0.342033
C        1.271937    1.087510   -0.253854
C        1.892874   -0.134143    0.079873
C        3.265385   -0.221449    0.313342
C        4.059939    0.922517    0.226644
H        4.073154    3.042234   -0.172766
H        1.625487    3.181470   -0.598531
H        3.725338   -1.175241    0.561769
H        5.127958    0.860408    0.412294
O       -0.024246    1.124909   -0.469630
N        0.985785   -1.301377    0.121613
C        1.329844   -2.229885   -0.990606
H        2.364577   -2.583572   -0.894599
H        0.658989   -3.091930   -0.977844
H        1.224287   -1.700414   -1.939465
C        1.102721   -2.009317    1.422697
H        2.127601   -2.363490    1.589588
H        0.830533   -1.322670    2.226723
H        0.430837   -2.869372    1.435276
Ni      -0.895736   -0.541399   -0.189971
C       -2.632554    0.655781   -0.555759
C       -2.819787    1.450355    0.731430
H       -3.589845    0.497102   -1.054422
H       -1.975070    1.160717   -1.266376
H       -1.843500    1.668898    1.174113
H       -3.386693    0.858788    1.465851
C       -3.563635    2.773906    0.479694
H       -3.002774    3.409715   -0.214653
H       -4.557340    2.599017    0.048078
H       -3.697138    3.332428    1.414091
C       -2.904518   -1.445251   -0.301174
C       -1.829634   -2.235379    0.161218
H       -3.252567   -1.595290   -1.319429
H       -3.685448   -1.159876    0.397405
H       -1.419753   -2.996376   -0.500538
H       -1.770928   -2.462855    1.224988

41
Ni-D-t_094, G=-846.643133 a.u., freq(imag)=i197.51
C       -2.289157    1.885477    0.251540
C       -1.440489    0.795770    0.405613
C       -1.727388   -0.449229   -0.175228
C       -2.886541   -0.578754   -0.939927
C       -3.743943    0.513609   -1.110936
C       -3.451006    1.735301   -0.513283
H       -2.054224    2.843461    0.700624
H       -3.140118   -1.521463   -1.408724
H       -4.640605    0.397998   -1.710816
H       -4.115572    2.583401   -0.643152
C       -0.918810   -2.649999   -0.879385
H       -0.179919   -3.417640   -0.654621
H       -1.909578   -3.112561   -0.813296
H       -0.759241   -2.273249   -1.891339
C       -0.052626    1.894067    2.064974
H        0.804071    1.609498    2.675617
H        0.144821    2.845531    1.562749
H       -0.942330    1.975247    2.694882
N       -0.781861   -1.541024    0.100808
C       -1.042345   -2.093258    1.471518
H       -2.054221   -2.512659    1.523375
H       -0.314471   -2.880343    1.682086
H       -0.940637   -1.302323    2.214023
O       -0.241196    0.834883    1.105954
Ni       1.070208   -0.598122    0.160574
C        2.532093    0.823033    0.090233
C        2.098028    1.593128   -1.153142
H        3.616429    0.829503    0.185862
H        2.149206    1.221775    1.035296
H        1.006630    1.585897   -1.273248
H        2.511347    1.109064   -2.047114
C        2.583079    3.056472   -1.104683
H        2.166673    3.589505   -0.242245
H        3.674973    3.107818   -1.035403
H        2.276069    3.589785   -2.010323
C        3.128703   -1.299314   -0.203964
C        2.069129   -2.191366   -0.402071
H        3.697974   -1.327813    0.720346
H        3.659818   -0.912303   -1.066927
H        1.846992   -2.933163    0.363919
H        1.780319   -2.449057   -1.418490

45
Ni-D-t_095, G=-1152.688869 a.u., freq(imag)=i211.42
C       -1.651730   -1.053041   -0.169069
C       -2.042643    0.237170    0.208672
C       -3.394881    0.506974    0.477040
C       -4.353238   -0.495005    0.364299
C       -3.961225   -1.778836   -0.022731
C       -2.621722   -2.057749   -0.286090
H       -3.700366    1.506339    0.774154
H       -5.396326   -0.278924    0.572939
H       -4.699825   -2.568761   -0.119196
H       -2.345894   -3.064374   -0.581601
N       -0.223772   -1.356484   -0.429551
P       -0.737653    1.498599    0.297542
C        0.195292   -2.432049    0.517364
H       -0.378963   -3.351292    0.359193
H        1.250011   -2.666019    0.377333
H        0.035608   -2.088423    1.541241
C       -0.084666   -1.827999   -1.842274
H        0.960732   -2.055905   -2.056032
H       -0.678009   -2.731121   -2.025587
H       -0.424228   -1.038809   -2.516726
C       -0.673780    2.047929    2.059216
H        0.053506    2.859049    2.165440
H       -1.652529    2.404992    2.395857
H       -0.361019    1.216653    2.697166
C       -1.419228    2.966163   -0.585592
H       -2.373649    3.280359   -0.152512
H       -0.717618    3.802545   -0.513074
H       -1.572908    2.727968   -1.642144
Ni       1.097563    0.429879   -0.378401
C        2.852608   -0.692679   -0.377864
C        3.190750   -0.739328    1.109886
H        3.758895   -0.646592   -0.980499
H        2.317707   -1.574762   -0.732574
H        2.279009   -0.774669    1.723069
H        3.712437    0.182261    1.399233
C        4.080868   -1.945724    1.467521
H        3.585519   -2.896491    1.238482
H        5.021624   -1.917313    0.906874
H        4.323613   -1.942945    2.535503
C        2.890385    1.416290   -1.131201
C        1.823259    2.262205   -0.796144
H        3.043360    1.132194   -2.167827
H        3.784605    1.439062   -0.520019
H        1.190533    2.652031   -1.589414
H        1.903303    2.886817    0.091486

39
Ni-D-t_096, G=-1168.405103 a.u., freq(imag)=i308.21
C       -3.911053   -1.872152   -0.338786
C       -2.556688   -1.991608   -0.128193
C       -1.523206   -1.008786    0.001053
C       -4.683024   -0.697236   -0.498961
C       -1.758783    0.406550    0.217739
C       -4.240447    0.596299   -0.364211
C       -2.953947    1.067361    0.008560
H       -4.451378   -2.810581   -0.436030
H       -2.178062   -3.010393   -0.107560
H       -5.733175   -0.837169   -0.740678
H       -4.979815    1.379049   -0.512018
N       -0.584077    1.162424    0.678166
C       -0.314972    0.821825    2.126191
H       -0.208650   -0.253616    2.252894
H        0.614029    1.308791    2.427939
H       -1.137582    1.190360    2.750571
H       -2.935787    2.140766    0.143191
C       -0.749545    2.639179    0.616040
H        0.177714    3.097602    0.952027
H       -0.953305    2.957887   -0.406990
H       -1.549613    2.984460    1.281448
S        0.074937   -1.585115   -0.099236
Ni       1.159885    0.447623   -0.291169
C        2.957815   -0.653973   -0.749905
C        3.477557   -0.904191    0.662157
H        3.791994   -0.566802   -1.444167
H        2.333521   -1.450492   -1.159552
H        2.652944   -1.034248    1.373732
H        4.050041   -0.032069    1.004997
C        4.381088   -2.151731    0.708287
H        3.832628   -3.051140    0.407863
H        5.242422   -2.041321    0.040069
H        4.760165   -2.311138    1.723333
C        2.881954    1.391924   -1.373190
C        1.854440    2.192823   -0.838278
H        2.869464    1.150600   -2.432158
H        3.871060    1.468516   -0.934147
H        1.090576    2.582854   -1.509630
H        2.086450    2.811811    0.027209

37
Ni-D-t_097, G=-1129.957186 a.u., freq(imag)=i340.76
C       -1.688896   -1.105664   -0.163930
C       -2.015372    0.233586    0.120146
C       -3.352415    0.642454    0.153945
C       -4.379602   -0.268301   -0.100087
C       -4.066136   -1.601230   -0.371796
C       -2.737536   -2.013209   -0.399816
H       -3.618068    1.670428    0.372515
H       -5.412486    0.067102   -0.083381
H       -4.857545   -2.319513   -0.570420
H       -2.486843   -3.046324   -0.621772
N       -0.901099    1.150875    0.461499
C       -0.663464    1.061612    1.937987
H        0.185046    1.696380    2.208235
H       -1.556528    1.394808    2.484143
H       -0.439325    0.026862    2.198633
C       -1.237855    2.556872    0.130246
H       -0.395183    3.198736    0.379098
H       -1.458026    2.638072   -0.935968
H       -2.102584    2.907899    0.704945
S       -0.007254   -1.608602   -0.228497
Ni       0.920474    0.470800   -0.305552
C        2.829631   -0.577394   -0.631592
C        3.268800   -0.916301    0.790218
H        3.705530   -0.437749   -1.266823
H        2.246997   -1.362943   -1.113257
H        2.399027   -1.153412    1.411169
H        3.755839   -0.043301    1.249321
C        4.247185   -2.104225    0.817020
H        3.779703   -3.006138    0.406227
H        5.147284   -1.892908    0.226167
H        4.563318   -2.327297    1.843084
C        2.766317    1.497172   -1.046488
C        1.665934    2.268558   -0.615672
H        2.915700    1.363529   -2.114364
H        3.685589    1.544442   -0.470560
H        1.019499    2.716830   -1.367533
H        1.753981    2.820010    0.320369

41
Ni-D-t_098, G=-1169.620339 a.u., freq(imag)=i305.59
C        1.809135    0.827564   -0.404797
C        1.965449   -0.424191    0.198461
C        3.239155   -0.791401    0.654976
C        4.328112    0.062442    0.493224
C        4.167542    1.297429   -0.138152
C        2.908122    1.676361   -0.591832
H        3.395462   -1.745769    1.145835
H        5.304572   -0.244224    0.854778
H        5.017229    1.957262   -0.281584
H        2.772452    2.628148   -1.096253
N        0.810995   -1.337840    0.363292
C        0.532136   -1.501356    1.827727
H       -0.317706   -2.172653    1.960554
H        1.399924   -1.919513    2.350648
H        0.296187   -0.527232    2.261128
C        1.167496   -2.668237   -0.224101
H        0.366618   -3.378477   -0.029262
H        1.309729   -2.558720   -1.300901
H        2.085481   -3.065224    0.217834
S        0.189685    1.336146   -0.959398
C       -0.117986    2.789613    0.124830
H        0.547197    3.602595   -0.171184
H       -1.151464    3.102112   -0.039854
H        0.036860    2.532845    1.173903
Ni      -1.014892   -0.575271   -0.364460
C       -2.851571    0.530012   -0.440941
C       -2.992775    0.836514    1.046804
H       -3.833365    0.417371   -0.897260
H       -2.366706    1.311692   -1.028495
H       -2.013978    1.009931    1.514580
H       -3.426733   -0.030286    1.561705
C       -3.893456    2.063101    1.292631
H       -3.488648    2.965132    0.819688
H       -4.898448    1.898584    0.889231
H       -3.988511    2.259787    2.365645
C       -2.957361   -1.566657   -0.926863
C       -1.841357   -2.346220   -0.578084
H       -3.185308   -1.399372   -1.975529
H       -3.817073   -1.573025   -0.265560
H       -1.249994   -2.785361   -1.378984
H       -1.864560   -2.901307    0.358241

31
Ni-D-t_099, G=-1171.140602 a.u., freq(imag)=i302.22
C        3.573846    1.883428   -0.341132
C        4.561041    0.908922   -0.028712
C        4.368804   -0.416899    0.273240
C        2.210745    1.762088   -0.421248
C        3.144662   -1.133119    0.346180
C        1.344571    0.624730   -0.219234
C        1.868014   -0.684926    0.135455
H        3.960693    2.878236   -0.548441
H        5.588468    1.262743   -0.031049
H        5.255447   -1.007545    0.485692
H        1.646297    2.654050   -0.680191
H        3.240522   -2.184461    0.605501
O        0.101217    0.797262   -0.360758
Cl       0.585842   -1.901812    0.322883
Ni      -1.296151   -0.612631   -0.175112
C       -2.760784    0.842761   -0.514833
C       -2.771937    1.584588    0.817953
H       -3.710753    0.964936   -1.032598
H       -1.993081    1.190943   -1.216299
H       -1.810074    1.488031    1.334631
H       -3.531177    1.148097    1.479128
C       -3.078990    3.078818    0.606892
H       -2.318106    3.555310   -0.021045
H       -4.053015    3.220419    0.125440
H       -3.100100    3.602295    1.568399
C       -3.438402   -1.103046   -0.443534
C       -2.515297   -2.095863   -0.017365
H       -3.768929   -1.133807   -1.478001
H       -4.196874   -0.773676    0.260727
H       -2.189612   -2.847356   -0.737244
H       -2.534171   -2.420729    1.023552

31
Ni-D-t_100, G=-810.777972 a.u., freq(imag)=i311.97
C        3.686065    1.670941   -0.294909
C        4.572581    0.613301    0.053739
C        4.263934   -0.690344    0.361481
C        2.318215    1.681725   -0.416751
C        2.979964   -1.295315    0.404936
C        1.364619    0.622010   -0.228104
C        1.778293   -0.711339    0.150494
H        4.171916    2.622477   -0.497111
H        5.626203    0.877692    0.077501
H        5.092322   -1.350005    0.602694
H        1.845324    2.618769   -0.698935
H        2.937404   -2.348576    0.671786
O        0.129524    0.840654   -0.391884
F        0.681493   -1.548800    0.269849
Ni      -1.166391   -0.664802   -0.155484
C       -2.817932    0.570429   -0.507311
C       -2.873078    1.366611    0.794672
H       -3.780934    0.597509   -1.015886
H       -2.097710    0.958682   -1.240676
H       -1.900287    1.369903    1.300362
H       -3.585534    0.896457    1.483991
C       -3.302340    2.820159    0.526262
H       -2.589381    3.329403   -0.131393
H       -4.290201    2.862180    0.054013
H       -3.354962    3.380340    1.465473
C       -3.260930   -1.382808   -0.350317
C       -2.203486   -2.237906    0.084523
H       -3.616651   -1.512700   -1.369179
H       -4.045001   -1.142679    0.363159
H       -1.805615   -2.974779   -0.615531
H       -2.153009   -2.521027    1.137423

35
Ni-D-t_101, G=-826.043438 a.u., freq(imag)=i294.22
C        3.509654    2.022001   -0.292113
C        4.473738    1.016787   -0.034886
C        4.241536   -0.315625    0.211835
C        2.141633    1.922050   -0.366032
C        3.010384   -1.016883    0.276659
C        1.270301    0.794307   -0.210648
C        1.726858   -0.555947    0.104135
H        3.910275    3.019175   -0.458142
H        5.511062    1.339423   -0.032774
H        5.117764   -0.934188    0.386335
H        1.586687    2.831434   -0.580785
H        3.122152   -2.072785    0.493239
O        0.639089   -1.401216    0.217309
O        0.023039    0.977516   -0.348986
C        0.851590   -2.779598    0.611211
H        1.424985   -3.303005   -0.158248
H        1.365227   -2.811659    1.575245
H       -0.136443   -3.218736    0.702764
Ni      -1.191899   -0.555345   -0.214010
C       -2.776373    0.796983   -0.513201
C       -2.886695    1.453724    0.858600
H       -3.727310    0.843874   -1.041745
H       -2.040605    1.264090   -1.175890
H       -1.922582    1.443169    1.379505
H       -3.592384    0.892883    1.484971
C       -3.369661    2.910485    0.729078
H       -2.667854    3.509430    0.138478
H       -4.351293    2.962665    0.244881
H       -3.457818    3.371526    1.718423
C       -3.279621   -1.219540   -0.572018
C       -2.283066   -2.137720   -0.153237
H       -3.567321   -1.220386   -1.619617
H       -4.087444   -0.986828    0.115248
H       -1.869565   -2.824529   -0.893416
H       -2.323070   -2.512435    0.870927

33
Ni-D-t_102, G=-1053.497332 a.u., freq(imag)=i215.19
C        3.499024    2.178776   -0.215396
C        2.140934    2.268279   -0.322288
C        1.338865    1.081865   -0.193319
C        2.035962   -0.202477    0.061912
C        3.466302   -0.232898    0.162820
C        4.172919    0.925699    0.027380
H        4.103017    3.076139   -0.315947
H        1.633368    3.208863   -0.506798
H        3.975375   -1.174099    0.345235
H        5.255538    0.919147    0.101318
O        0.075123    1.116371   -0.292967
C        1.710728   -3.080240    0.491812
H        2.351228   -3.035857    1.379323
H        0.947696   -3.847258    0.646193
H        2.322430   -3.360367   -0.373350
P        0.898990   -1.461655    0.203848
Ni      -1.076332   -0.547359   -0.174700
C       -2.645127    0.779756   -0.544232
C       -2.763473    1.463514    0.808802
H       -3.607921    0.694038   -1.041970
H       -1.946663    1.259425   -1.237303
H       -1.797056    1.496512    1.326099
H       -3.455080    0.904357    1.451764
C       -3.280689    2.907729    0.640617
H       -2.587615    3.507133    0.041198
H       -4.259761    2.923852    0.149627
H       -3.385126    3.386080    1.620132
C       -3.075009   -1.409701   -0.512197
C       -2.046897   -2.272549   -0.097955
H       -3.365873   -1.402840   -1.557714
H       -3.850693   -1.134533    0.194139
H       -1.586146   -2.934913   -0.828655
H       -2.016472   -2.612287    0.936566

39
Ni-D-t_103, G=-1132.094834 a.u., freq(imag)=i210.38
C        3.294519    2.479311   -0.314720
C        1.949400    2.244561   -0.399637
C        1.198430    1.016998   -0.241803
C        4.361815    1.574757   -0.043604
C        1.791798   -0.280445    0.051577
C        4.282756    0.227202    0.198945
C        3.117197   -0.590877    0.237585
H        3.598086    3.510714   -0.478112
H        1.307245    3.093515   -0.619595
H        5.355828    2.014466   -0.029505
H        5.219049   -0.292124    0.385731
O       -0.061271    1.109721   -0.374831
C        0.707239   -2.352033    1.827700
H        0.508512   -1.610177    2.606334
H       -0.009880   -3.171271    1.942555
H        1.717161   -2.753245    1.960938
H        3.332553   -1.636889    0.451817
C        1.015801   -2.905870   -1.009907
H        0.306694   -3.738298   -0.956886
H        1.012097   -2.515623   -2.031622
H        2.014373   -3.286765   -0.772751
P        0.478566   -1.588901    0.164071
Ni      -1.358918   -0.394508   -0.252197
C       -2.793313    1.097068   -0.533357
C       -2.856028    1.775310    0.828978
H       -3.766313    1.107542   -1.020905
H       -2.078320    1.558102   -1.221752
H       -1.875257    1.760882    1.319216
H       -3.547304    1.231630    1.486977
C       -3.328668    3.236955    0.705242
H       -2.640351    3.823743    0.086778
H       -4.323501    3.294466    0.249528
H       -3.382795    3.708561    1.692592
C       -3.413041   -1.040910   -0.510586
C       -2.478279   -2.028004   -0.147188
H       -3.742150   -0.988097   -1.543308
H       -4.134963   -0.701789    0.224334
H       -2.135497   -2.730467   -0.904481
H       -2.471652   -2.401041    0.875888

29
Ni-D-t_104, G=-1070.448484 a.u., freq(imag)=i231.38
C        1.513273    0.765758   -0.209096
C        2.019329   -0.602827    0.145740
C        3.423941   -0.808575    0.295792
C        4.273811    0.246656    0.118147
C        3.791567    1.572966   -0.221520
C        2.467341    1.836872   -0.381300
H        3.792031   -1.797097    0.549716
H        5.343830    0.101947    0.231781
H        4.521904    2.366370   -0.349378
H        2.089488    2.820742   -0.637001
O        0.280152    0.932673   -0.345379
S        0.866830   -1.795621    0.340084
Ni      -0.998522   -0.609227   -0.125558
C       -2.496661    0.760128   -0.566114
C       -2.543762    1.534071    0.743752
H       -3.470907    0.727333   -1.047524
H       -1.783045    1.147258   -1.302748
H       -1.575402    1.517886    1.260488
H       -3.272186    1.071973    1.421487
C       -2.940432    3.003441    0.490387
H       -2.207206    3.506848   -0.148444
H       -3.919780    3.070405    0.004635
H       -2.995190    3.546682    1.439459
C       -3.066957   -1.364212   -0.420692
C       -2.073981   -2.249312    0.034842
H       -3.365054   -1.402255   -1.463749
H       -3.826862   -1.019919    0.272964
H       -1.641164   -2.967129   -0.660596
H       -2.047162   -2.533925    1.086582

31
Ni-D-t_105, G=-1109.386240 a.u., freq(imag)=i301.73
C        3.542564    1.885684   -0.312824
C        4.520198    0.930934    0.003650
C        4.306410   -0.408932    0.298191
C        2.169817    1.744530   -0.408875
C        3.106150   -1.129054    0.353128
C        1.322969    0.611646   -0.224045
C        1.780807   -0.736764    0.133695
H        3.915010    2.888805   -0.513047
H        5.550200    1.278288    0.019560
H        5.196768   -0.994259    0.520208
H        1.604276    2.635435   -0.670892
H        3.217175   -2.180314    0.610301
O        0.068415    0.797816   -0.386008
S        0.527291   -1.925258    0.289279
Ni      -1.223193   -0.640182   -0.178448
C       -2.687659    0.850189   -0.528406
C       -2.724170    1.621646    0.787501
H       -3.649544    0.923287   -1.037411
H       -1.937380    1.239254   -1.224143
H       -1.740551    1.599074    1.268695
H       -3.426693    1.140511    1.483166
C       -3.148007    3.086838    0.583754
H       -2.443577    3.610859   -0.072703
H       -4.143517    3.153743    0.127457
H       -3.180077    3.623628    1.539601
C       -3.331698   -1.156876   -0.378893
C       -2.425788   -2.165068    0.038008
H       -3.688639   -1.189006   -1.404683
H       -4.065559   -0.791380    0.334176
H       -2.117625   -2.926484   -0.675376
H       -2.414401   -2.473392    1.081919

35
Ni-D-t_106, G=-1149.031091 a.u., freq(imag)=i268.62
C        3.497105    2.114828   -0.200889
C        4.506974    1.111482   -0.156464
C        4.339670   -0.248589   -0.088532
C        2.134371    1.986354   -0.211527
C        3.121820   -0.982733   -0.043224
C        1.296293    0.807270   -0.184299
C        1.819053   -0.546278   -0.057299
H        3.867036    3.136681   -0.238905
H        5.530832    1.475599   -0.177759
H        5.241927   -0.853635   -0.065580
H        1.547968    2.900417   -0.256738
H        3.251598   -2.062069    0.006701
O        0.046845    0.991278   -0.267804
S        0.526233   -1.813307    0.015727
C        0.505136   -2.189697    1.821224
H        0.303548   -1.290191    2.404497
H       -0.292084   -2.921023    1.972190
H        1.461028   -2.633315    2.106291
Ni      -1.286279   -0.482402   -0.338460
C       -2.718200    1.029937   -0.543184
C       -2.820145    1.573061    0.877254
H       -3.657827    1.162299   -1.076263
H       -1.944430    1.512091   -1.149376
H       -1.869567    1.459486    1.411543
H       -3.571478    1.004748    1.441214
C       -3.213809    3.062508    0.872081
H       -2.465217    3.667707    0.348944
H       -4.178823    3.215920    0.376308
H       -3.298285    3.439969    1.896785
C       -3.375436   -0.995895   -0.787180
C       -2.471853   -2.031769   -0.461619
H       -3.640625   -0.852788   -1.830323
H       -4.157755   -0.744721   -0.078131
H       -2.086387   -2.664762   -1.259297
H       -2.546012   -2.505330    0.517537

29
Ni-D-t_107, G=-1132.687266 a.u., freq(imag)=i293.10
C       -1.919485   -0.740646   -0.179777
C       -1.866008    0.612795    0.217635
C       -3.123288    1.194574    0.522198
C       -4.302483    0.464970    0.433219
C       -4.299088   -0.878729    0.035552
C       -3.084866   -1.490210   -0.276214
H       -3.126360    2.235691    0.831650
H       -5.244323    0.950443    0.677202
H       -5.224138   -1.442575   -0.032973
H       -3.041351   -2.528876   -0.589375
O       -0.755748    1.306284    0.320641
Cl      -0.345858   -1.484169   -0.568764
Ni       0.928496    0.658574   -0.164554
C        2.732074   -0.311370   -0.461856
C        2.933794   -1.014409    0.879972
H        3.696766   -0.124988   -0.934566
H        2.170934   -0.903166   -1.198547
H        1.975943   -1.179552    1.388508
H        3.524034   -0.366424    1.542024
C        3.651982   -2.365854    0.718469
H        3.064760   -3.054436    0.099878
H        4.631657   -2.239648    0.242140
H        3.808961   -2.842006    1.693053
C        2.777416    1.805261   -0.404589
C        1.591410    2.465905   -0.012928
H        3.108166    1.902360   -1.435233
H        3.583091    1.705778    0.317697
H        1.007540    3.018231   -0.744803
H        1.443257    2.755968    1.024636

29
Ni-D-t_108, G=-772.326107 a.u., freq(imag)=i270.02
C        1.674651    0.699939   -0.225166
C        1.811110   -0.645790    0.151292
C        3.136844   -1.058683    0.411099
C        4.200363   -0.164158    0.291054
C        3.999555    1.167845   -0.088989
C        2.698997    1.612956   -0.354904
H        3.298582   -2.091221    0.706574
H        5.208574   -0.514308    0.498275
H        4.836471    1.852996   -0.179087
H        2.485436    2.634680   -0.653913
O        0.766647   -1.448463    0.250887
F        0.352354    1.094000   -0.480359
Ni      -0.882193   -0.686250   -0.148968
C       -2.490192    0.514600   -0.516579
C       -2.549866    1.372725    0.746247
H       -3.472703    0.460251   -0.986112
H       -1.818836    0.920599   -1.291036
H       -1.568721    1.422741    1.233707
H       -3.233702    0.909083    1.469887
C       -3.023793    2.804815    0.442069
H       -2.333911    3.309557   -0.243880
H       -4.017978    2.804146   -0.020697
H       -3.079506    3.399613    1.360907
C       -2.862902   -1.545079   -0.248067
C       -1.775001   -2.353502    0.169733
H       -3.247743   -1.683292   -1.255042
H       -3.617213   -1.263594    0.482283
H       -1.321056   -3.055359   -0.525857
H       -1.639248   -2.583194    1.224505

33
Ni-D-t_109, G=-787.574216 a.u., freq(imag)=i320.21
C        2.285729    2.029149   -0.367457
C        1.386707    0.952370   -0.246286
C        1.945227   -0.303629    0.084764
C        3.301058   -0.507085    0.289533
C        4.169867    0.586881    0.161255
C        3.654435    1.841929   -0.165447
H        1.880403    3.004321   -0.621493
H        3.696388   -1.485360    0.542188
H        5.235124    0.446537    0.316994
H        4.326822    2.690547   -0.265340
O        0.083857    1.057889   -0.420577
O        0.956981   -1.309515    0.178653
C        1.380772   -2.614183    0.571724
H        0.490637   -3.236751    0.621948
H        2.079891   -3.022046   -0.166621
H        1.863368   -2.571887    1.554273
Ni      -0.857759   -0.585106   -0.214165
C       -2.589096    0.626112   -0.525630
C       -2.766717    1.327681    0.817254
H       -3.538841    0.565698   -1.058584
H       -1.890051    1.148683   -1.183454
H       -1.792229    1.466660    1.294719
H       -3.375678    0.708648    1.492081
C       -3.442247    2.699593    0.648483
H       -2.836147    3.356807    0.015029
H       -4.432836    2.604187    0.186102
H       -3.570809    3.192998    1.619105
C       -2.890669   -1.416702   -0.459685
C       -1.824260   -2.257603   -0.040652
H       -3.218374   -1.498008   -1.492807
H       -3.698394   -1.220921    0.240462
H       -1.394555   -2.948374   -0.766737
H       -1.798987   -2.592840    0.997004

37
Ni-D-t_110, G=-1093.632310 a.u., freq(imag)=i265.47
C        3.268206    2.542580   -0.197821
C        1.893386    2.486004   -0.371965
C        1.200902    1.252386   -0.250051
C        1.975951    0.096788    0.051514
C        3.366263    0.173915    0.224583
C        4.022217    1.393488    0.101805
H        3.774377    3.500671   -0.296166
H        1.316690    3.376745   -0.603880
H        3.936311   -0.725006    0.455400
H        5.098021    1.458686    0.234525
O       -0.102093    1.186096   -0.410912
C        1.616846   -2.626282   -1.015367
H        2.668425   -2.843802   -0.799064
H        1.042479   -3.556458   -0.949544
H        1.539952   -2.238243   -2.034998
C        1.245151   -2.157473    1.807187
H        2.306715   -2.391047    1.943414
H        0.932086   -1.468648    2.596893
H        0.664993   -3.081872    1.898043
P        0.940037   -1.371797    0.161814
Ni      -1.046167   -0.489170   -0.245408
C       -2.751748    0.747343   -0.557027
C       -2.929106    1.455051    0.781088
H       -3.712333    0.615854   -1.056774
H       -2.091923    1.295359   -1.234251
H       -1.950670    1.630690    1.239268
H       -3.503897    0.820881    1.472738
C       -3.656384    2.802628    0.624475
H       -3.087334    3.479059   -0.023351
H       -4.651318    2.670182    0.180942
H       -3.784557    3.295407    1.596064
C       -2.994592   -1.399885   -0.441517
C       -1.922964   -2.248412   -0.068284
H       -3.355895   -1.456290   -1.464105
H       -3.763096   -1.176747    0.292386
H       -1.516409   -2.933857   -0.810034
H       -1.858527   -2.595397    0.962286

31
Ni-D-t_111, G=-1109.376805 a.u., freq(imag)=i368.21
C        4.069692    1.473542   -0.092302
C        4.770395    0.319407    0.235114
C        4.226449   -0.952793    0.456810
C        2.695114    1.659925   -0.278442
C        2.907201   -1.368969    0.407472
C        1.615228    0.769228   -0.199333
C        1.703439   -0.661398    0.122667
H        4.670348    2.371482   -0.225331
H        5.849568    0.410222    0.329808
H        4.943499   -1.733443    0.704712
H        2.404072    2.676904   -0.531072
H        2.719463   -2.419012    0.618183
O        0.624712   -1.352732    0.157468
S        0.020885    1.359919   -0.498667
Ni      -1.094869   -0.640391   -0.190066
C       -3.019193    0.309306   -0.456879
C       -3.253737    1.025037    0.872682
H       -3.976725    0.112678   -0.941328
H       -2.464952    0.910463   -1.184222
H       -2.300628    1.281724    1.346919
H       -3.772877    0.348386    1.566454
C       -4.090878    2.303317    0.696917
H       -3.579273    3.022713    0.047149
H       -5.067514    2.081756    0.248559
H       -4.267422    2.791302    1.662769
C       -3.036668   -1.736340   -0.334552
C       -1.850714   -2.410145    0.056349
H       -3.389906   -1.894245   -1.350630
H       -3.836734   -1.639860    0.395192
H       -1.321607   -3.027883   -0.666212
H       -1.702805   -2.679770    1.100826

33
Ni-D-t_112, G=-1110.571936 a.u., freq(imag)=i302.25
C        2.044291   -0.305213   -0.080309
C        1.409746    0.955870   -0.226551
C        2.263826    2.088167   -0.280544
C        3.642380    1.944244   -0.204872
C        4.244682    0.681561   -0.075972
C        3.434172   -0.448455   -0.020555
H        1.804032    3.066314   -0.388068
H        4.269411    2.831800   -0.253777
H        5.325101    0.585706   -0.029004
H        3.872483   -1.440177    0.066142
O        0.106454    1.068782   -0.310961
S        0.932458   -1.702497   -0.015325
C        0.875764   -2.060386    1.791899
H        0.138106   -2.850725    1.953029
H        1.860501   -2.409092    2.110993
H        0.596396   -1.162867    2.346182
Ni      -0.972941   -0.520201   -0.347770
C       -2.576388    0.869706   -0.541859
C       -2.727269    1.426394    0.869634
H       -3.523428    0.920626   -1.080030
H       -1.835650    1.415853   -1.131039
H       -1.752298    1.448505    1.366173
H       -3.383459    0.775907    1.466572
C       -3.313537    2.849275    0.857184
H       -2.660090    3.534888    0.306124
H       -4.301945    2.870156    0.381195
H       -3.423812    3.236257    1.877311
C       -3.026981   -1.185711   -0.714077
C       -2.044764   -2.159197   -0.401067
H       -3.341628   -1.099940   -1.750407
H       -3.818006   -0.997292    0.006183
H       -1.649758   -2.784445   -1.199737
H       -2.060091   -2.623674    0.585140

33
Ni-D-t_113, G=-1172.328257 a.u., freq(imag)=i213.33
C       -4.091881    0.570075   -0.151296
C       -2.909360    1.076854    0.392458
C       -1.767871    0.278049    0.418504
C       -1.809734   -1.018245   -0.108037
C       -2.986693   -1.519893   -0.656364
C       -4.131862   -0.721856   -0.674372
H       -4.979190    1.194568   -0.165336
H       -2.885414    2.085514    0.789236
H       -3.001452   -2.528166   -1.055912
H       -5.050805   -1.114914   -1.096635
O       -0.553389    0.725752    0.956583
C       -0.614026    1.711915    2.021246
H        0.361735    1.692494    2.506115
H       -0.812469    2.705724    1.612681
H       -1.392680    1.420080    2.728815
Cl      -0.368081   -2.023775   -0.076587
Ni       1.096868    0.538983   -0.079040
C        2.875956   -0.156505   -0.778198
C        3.065682   -0.492451    0.711044
H        3.846976    0.072330   -1.211405
H        2.425427   -0.973080   -1.353546
H        2.108696   -0.565943    1.281628
H        3.655181    0.290232    1.198753
C        3.750284   -1.865783    0.869767
H        3.145213   -2.664654    0.429230
H        4.729003   -1.866018    0.380104
H        3.898830   -2.092937    1.929540
C        2.276299    1.528167   -1.609990
C        0.922435    1.942234   -1.338050
H        2.469961    1.114920   -2.597387
H        3.070351    2.175791   -1.245175
H        0.144789    1.695786   -2.061216
H        0.762633    2.869530   -0.787333

33
Ni-D-t_114, G=-811.969555 a.u., freq(imag)=i226.49
C        4.210690    0.152955   -0.151327
C        3.203444   -0.765535    0.168444
C        1.880616   -0.332159    0.192923
C        1.602754    0.998098   -0.108909
C        2.577783    1.919478   -0.429649
C        3.906779    1.481464   -0.447282
H        5.241684   -0.184533   -0.169452
H        3.459313   -1.794973    0.389777
H        2.302396    2.944400   -0.653862
H        4.697135    2.181938   -0.694647
O        0.777786   -1.129833    0.503245
F        0.272889    1.366707   -0.081658
C        1.041459   -2.375045    1.197945
H        0.082963   -2.724850    1.573716
H        1.469460   -3.106584    0.507864
H        1.721508   -2.181558    2.030338
Ni      -0.997027   -0.521394   -0.183394
C       -2.563169    0.673991   -0.589569
C       -2.830483    1.169158    0.828918
H       -3.466752    0.712238   -1.194595
H       -1.799114    1.239838   -1.147542
H       -1.942040    1.081198    1.470609
H       -3.613154    0.554543    1.289033
C       -3.272751    2.646848    0.810917
H       -2.492257    3.290639    0.391681
H       -4.182164    2.779277    0.215400
H       -3.481875    2.987468    1.829825
C       -2.820398   -1.391625   -1.007739
C       -1.778005   -2.238778   -0.559952
H       -2.939567   -1.232111   -2.075776
H       -3.741071   -1.354503   -0.432685
H       -1.121697   -2.709609   -1.291820
H       -1.908618   -2.778579    0.377800

41
Ni-D-t_115, G=-1133.269700 a.u., freq(imag)=i354.51
C        3.269329   -1.270326    0.191307
C        2.023346   -0.648918    0.223324
C        1.875213    0.717587   -0.059569
C        3.020804    1.462022   -0.368521
C        4.278254    0.858284   -0.398015
C        4.395775   -0.503596   -0.121041
H        3.377810   -2.329400    0.393624
H        2.932037    2.521821   -0.589600
H        5.158013    1.445490   -0.640453
H        5.368908   -0.983965   -0.150248
C        0.073231    2.588516   -1.400941
H       -0.932388    3.021409   -1.433995
H        0.790086    3.406507   -1.279156
H        0.264038    2.083981   -2.352474
C        0.990348   -2.546309    1.342342
H        0.016531   -2.735355    1.789227
H        1.288963   -3.392191    0.717378
H        1.729856   -2.369227    2.126458
C        0.090920    2.437883    1.493642
H        0.859329    3.217283    1.469079
H       -0.893694    2.913066    1.555834
H        0.235863    1.824055    2.387215
O        0.849534   -1.348695    0.541840
P        0.170639    1.373468   -0.016040
Ni      -0.946204   -0.698677   -0.217603
C       -2.892119    0.119970   -0.664982
C       -3.392021    0.331372    0.761711
H       -3.734773   -0.022369   -1.340025
H       -2.341005    0.962437   -1.085586
H       -2.557900    0.483416    1.459321
H       -3.915230   -0.570563    1.103854
C       -4.348622    1.535100    0.846769
H       -3.851782    2.465620    0.548011
H       -5.218045    1.396069    0.194784
H       -4.713471    1.663211    1.871151
C       -2.608216   -1.842221   -1.233162
C       -1.478776   -2.505557   -0.693552
H       -2.638433   -1.656748   -2.303633
H       -3.575120   -2.058984   -0.789490
H       -0.678820   -2.819440   -1.364318
H       -1.617716   -3.118488    0.195916

35
Ni-D-t_116, G=-1148.996732 a.u., freq(imag)=i333.94
C       -3.835643   -1.860164    0.012065
C       -4.583860   -0.818781    0.604439
C       -4.160064    0.469408    0.846503
C       -2.517608   -1.870546   -0.395385
C       -2.912854    1.061486    0.543339
C       -1.507231   -0.862547   -0.365736
C       -1.776313    0.514329   -0.019476
H       -4.365586   -2.799794   -0.123301
H       -5.602895   -1.061641    0.892597
H       -4.876001    1.136716    1.318619
H       -2.161676   -2.815110   -0.798295
H       -2.846204    2.111314    0.809602
O       -0.704088    1.349191   -0.280945
C       -0.972549    2.744703   -0.594881
H       -1.914350    2.815936   -1.141822
H       -1.003069    3.340778    0.320154
H       -0.153512    3.070284   -1.231472
S        0.073240   -1.321049   -0.805138
Ni       1.227370    0.615922   -0.194941
C        3.101612   -0.434831   -0.266132
C        3.074448   -1.423420    0.894869
H        4.130525   -0.195789   -0.531682
H        2.658475   -0.804575   -1.197474
H        2.048822   -1.673719    1.184881
H        3.545163   -0.967119    1.775358
C        3.828651   -2.715922    0.531967
H        3.358218   -3.227595   -0.314928
H        4.871352   -2.508462    0.265982
H        3.829577   -3.405541    1.382603
C        3.209575    1.553453    0.327974
C        1.990586    2.243325    0.530117
H        3.824332    1.865326   -0.511052
H        3.768726    1.211743    1.193687
H        1.755346    3.064037   -0.145768
H        1.594766    2.337694    1.542448

33
Ni-D-t_117, G=-1110.544779 a.u., freq(imag)=i366.73
C       -4.418655   -0.074737    0.040181
C       -3.353491    0.815302    0.213074
C       -2.048100    0.335582    0.144258
C       -1.756241   -1.014653   -0.109864
C       -2.846677   -1.885009   -0.273346
C       -4.160466   -1.424430   -0.197647
H       -5.438161    0.295934    0.090290
H       -3.558621    1.865177    0.388956
H       -2.642984   -2.934542   -0.463956
H       -4.982937   -2.122165   -0.330547
O       -0.930584    1.176744    0.325241
C       -1.176978    2.423310    0.992361
H       -0.212158    2.817473    1.297873
H       -1.669330    3.131520    0.317314
H       -1.803518    2.249221    1.871827
S       -0.086017   -1.556800   -0.216734
Ni       0.900148    0.505334   -0.217922
C        2.819046   -0.482808   -0.569855
C        3.249746   -0.865941    0.843373
H        3.693328   -0.364567   -1.211524
H        2.205329   -1.235497   -1.066208
H        2.373168   -1.064122    1.468431
H        3.787598   -0.027495    1.309142
C        4.158965   -2.107197    0.839476
H        3.635929   -2.975047    0.422599
H        5.062853   -1.938228    0.240825
H        4.473044   -2.362328    1.858314
C        2.754038    1.544047   -0.915792
C        1.667501    2.294548   -0.394700
H        2.861524    1.482332   -1.995932
H        3.699989    1.596289   -0.384334
H        0.997760    2.804246   -1.087002
H        1.801851    2.779192    0.572457

37
Ni-D-t_118, G=-1150.212209 a.u., freq(imag)=i307.02
C       -4.287516    0.274649   -0.428674
C       -3.230066    1.000591    0.131593
C       -1.975466    0.404289    0.212807
C       -1.768786   -0.900902   -0.258007
C       -2.830552   -1.609223   -0.823319
C       -4.094804   -1.021049   -0.905404
H       -5.266387    0.739139   -0.495268
H       -3.397382    2.011902    0.483470
H       -2.662185   -2.614636   -1.196553
H       -4.920338   -1.571843   -1.343895
O       -0.855437    1.042632    0.751719
C       -1.084599    2.165547    1.634821
H       -0.149277    2.330055    2.166511
H       -1.356786    3.057152    1.063710
H       -1.875510    1.907383    2.342622
S       -0.124655   -1.601038   -0.154564
C       -0.097779   -2.228399    1.575763
H        0.891774   -2.661157    1.741743
H       -0.277346   -1.418137    2.284154
H       -0.855427   -3.007005    1.682666
Ni       0.919329    0.610339   -0.167396
C        2.750310   -0.138517   -0.892565
C        3.385029   -0.603804    0.414567
H        3.522672    0.124768   -1.613144
H        2.130783   -0.884061   -1.399347
H        2.626048   -0.837584    1.173269
H        3.994038    0.206382    0.834867
C        4.271088   -1.844162    0.189467
H        3.689408   -2.688190   -0.198069
H        5.071448   -1.631202   -0.527411
H        4.736272   -2.156471    1.130212
C        2.465759    1.935152   -1.091700
C        1.368768    2.480905   -0.388812
H        2.434842    1.921819   -2.177557
H        3.457336    2.053447   -0.666058
H        0.528104    2.886351   -0.951750
H        1.546353    2.927490    0.588960

37
Ni-D-t_119, G=-1478.389666 a.u., freq(imag)=i204.11
C       -3.982045   -0.033168    1.100427
C       -2.820879    0.738524    1.065657
C       -1.777767    0.445937    0.170126
C       -1.950878   -0.658251   -0.683675
C       -3.106074   -1.434948   -0.664600
C       -4.124881   -1.117586    0.234999
H       -4.772578    0.216353    1.801037
H       -2.731094    1.578822    1.745540
H       -3.205060   -2.273246   -1.345685
H       -5.027331   -1.720701    0.254120
P       -0.239295    1.448137    0.110586
C       -0.349293    2.633376    1.515297
H        0.544583    3.264470    1.499192
H       -1.228664    3.279725    1.435120
H       -0.373050    2.100952    2.470179
C       -0.427846    2.520640   -1.376904
H        0.408994    3.223733   -1.430090
H       -0.429706    1.906946   -2.280948
H       -1.365019    3.083013   -1.323352
Cl      -0.686685   -1.102276   -1.838042
Ni       1.570341    0.156888    0.150753
C        2.854442   -1.418919    0.250080
C        1.745051   -1.793188    1.231659
H        3.831851   -1.668460    0.654281
H        2.722309   -1.879225   -0.732296
H        0.785690   -1.194784    1.100887
H        2.061320   -1.596748    2.260157
C        1.286870   -3.255814    1.056720
H        0.907486   -3.430041    0.045431
H        2.124376   -3.936559    1.235354
H        0.493906   -3.495009    1.771617
C        3.675623    0.392792   -0.244108
C        2.770362    1.446671   -0.610361
H        4.201052   -0.120624   -1.044678
H        4.270646    0.538653    0.653436
H        2.550084    1.596231   -1.666615
H        2.767617    2.353873   -0.007738

39
Ni-D-t_120, G=-1455.053671 a.u., freq(imag)=i289.42
C        3.803626    2.253581   -0.237446
C        2.438803    2.190819   -0.383901
C        1.522742    1.090955   -0.245141
C        4.726623    1.228878    0.101669
C        1.912932   -0.259143    0.079833
C        4.448078   -0.091411    0.356455
C        3.181936   -0.737013    0.337403
H        4.241392    3.234951   -0.403596
H        1.956215    3.128315   -0.647987
H        5.769017    1.530945    0.163282
H        5.291399   -0.732139    0.600631
C        0.633709   -2.206570    1.842927
H        0.434359   -1.439485    2.596738
H       -0.119005   -2.993965    1.947216
H        1.620652   -2.643016    2.025463
H        3.244922   -1.798041    0.571008
C        1.022102   -2.829482   -0.976175
H        0.290834   -3.641465   -0.921149
H        1.050558   -2.460961   -2.005729
H        2.004460   -3.232218   -0.711334
S       -0.123809    1.487107   -0.500534
P        0.491337   -1.471257    0.155483
Ni      -1.394039   -0.409314   -0.280626
C       -3.114820    0.884178   -0.479699
C       -3.267954    1.468761    0.920899
H       -4.090008    0.770613   -0.949941
H       -2.539764    1.509926   -1.168663
H       -2.292509    1.614914    1.400001
H       -3.821778    0.764425    1.556269
C       -4.018746    2.813443    0.889561
H       -3.474406    3.558326    0.298634
H       -5.017316    2.699835    0.452582
H       -4.138187    3.209474    1.903884
C       -3.389301   -1.267233   -0.566259
C       -2.338576   -2.150314   -0.225632
H       -3.718808   -1.237263   -1.600086
H       -4.166312   -1.085772    0.168215
H       -1.930595   -2.787719   -1.007465
H       -2.318069   -2.570443    0.778887

37
Ni-D-t_121, G=-1416.607377 a.u., freq(imag)=i329.24
C       -4.382979   -0.846694    0.279795
C       -3.483664    0.214617    0.341170
C       -2.119031    0.005386    0.095966
C       -1.629688   -1.280993   -0.216967
C       -2.552890   -2.344463   -0.277207
C       -3.904489   -2.126263   -0.031931
H       -5.439636   -0.683548    0.470836
H       -3.848174    1.211775    0.581232
H       -2.194510   -3.341120   -0.517400
H       -4.597008   -2.963082   -0.083123
P       -0.863341    1.321412    0.136995
C       -1.095773    2.163202    1.766898
H       -0.448525    3.043423    1.829673
H       -2.135493    2.476148    1.908853
H       -0.823243    1.471269    2.569054
C       -1.469133    2.587283   -1.067949
H       -0.833544    3.477585   -1.034716
H       -1.429450    2.166061   -2.076633
H       -2.501264    2.879160   -0.847580
S        0.088414   -1.558566   -0.527481
Ni       1.120640    0.462317   -0.253115
C        3.001434   -0.633399   -0.505057
C        3.262536   -1.265728    0.858995
H        3.946008   -0.421016   -1.007868
H        2.450852   -1.287212   -1.185995
H        2.316869   -1.533768    1.340580
H        3.758534   -0.537582    1.517952
C        4.146439   -2.520642    0.750635
H        3.659077   -3.290950    0.142316
H        5.114171   -2.288838    0.287993
H        4.341522   -2.948880    1.741307
C        3.034495    1.489842   -0.450015
C        1.908366    2.266869   -0.064715
H        3.375850    1.578451   -1.477546
H        3.833946    1.357912    0.272579
H        1.471064    2.936510   -0.802907
H        1.846795    2.614621    0.965689

41
Ni-D-t_122, G=-1456.271855 a.u., freq(imag)=i279.84
C        4.360151   -0.497471   -0.588925
C        3.397656    0.510126   -0.536718
C        2.064225    0.207647   -0.221342
C        1.719544   -1.128958    0.037846
C        2.678254   -2.145363   -0.030815
C        4.000501   -1.824014   -0.336985
H        5.388370   -0.249348   -0.833478
H        3.691346    1.535531   -0.744378
H        2.393067   -3.178112    0.146020
H        4.746930   -2.610674   -0.388343
P        0.743049    1.479147   -0.159706
C        0.810875    2.300862   -1.810358
H        0.110062    3.140889   -1.831238
H        1.815902    2.677325   -2.025425
H        0.524398    1.589065   -2.589713
C        1.375939    2.767674    0.998119
H        0.696170    3.624996    1.003195
H        1.434636    2.362605    2.012430
H        2.369702    3.113618    0.697531
S        0.012437   -1.562579    0.421148
C        0.113449   -1.824458    2.240467
H        0.472743   -0.924760    2.742996
H       -0.893420   -2.071038    2.585948
H        0.779177   -2.666129    2.441683
Ni      -1.202291    0.451034    0.269422
C       -2.980144   -0.729254    0.203077
C       -3.025803   -1.041019   -1.288931
H       -3.986260   -0.628284    0.605614
H       -2.512763   -1.515646    0.803771
H       -2.016107   -1.105169   -1.717009
H       -3.532041   -0.223658   -1.818770
C       -3.766942   -2.362752   -1.568207
H       -3.259343   -3.210550   -1.094946
H       -4.793756   -2.327225   -1.187779
H       -3.812483   -2.555717   -2.645270
C       -3.131336    1.400697    0.671786
C       -2.017052    2.245267    0.473281
H       -3.474618    1.215573    1.685008
H       -3.907586    1.391531   -0.085253
H       -1.549913    2.701905    1.343483
H       -1.960689    2.824459   -0.446455

31
Ni-D-t_123, G=-1494.096604 a.u., freq(imag)=i329.57
C        4.029168    1.708509   -0.221733
C        4.876683    0.622105    0.108428
C        4.501300   -0.672257    0.382707
C        2.659450    1.753001   -0.351281
C        3.193845   -1.215380    0.398720
C        1.645683    0.744736   -0.203134
C        1.983139   -0.608439    0.148721
H        4.535540    2.653662   -0.401011
H        5.940115    0.842362    0.148106
H        5.292922   -1.377976    0.618136
H        2.251834    2.724654   -0.616162
H        3.144116   -2.272494    0.645880
S        0.043803    1.259997   -0.470279
Cl       0.612087   -1.736792    0.298938
Ni      -1.347415   -0.601812   -0.196602
C       -3.095239    0.599457   -0.462500
C       -3.213984    1.284905    0.895421
H       -4.071100    0.542051   -0.942366
H       -2.460853    1.114765   -1.191249
H       -2.240333    1.366311    1.391985
H       -3.849703    0.681057    1.555466
C       -3.825394    2.690812    0.747154
H       -3.194950    3.336885    0.126428
H       -4.819780    2.645589    0.289061
H       -3.928408    3.164075    1.729132
C       -3.405825   -1.442884   -0.449111
C       -2.327689   -2.276389   -0.055505
H       -3.736106   -1.501086   -1.482392
H       -4.200283   -1.268601    0.270257
H       -1.887307   -2.941452   -0.798448
H       -2.281225   -2.622593    0.977232

35
Ni-D-t_124, G=-1471.987339 a.u., freq(imag)=i314.56
C        3.971623    1.889800   -0.170772
C        4.837587    0.764639   -0.191389
C        4.482337   -0.560843   -0.132514
C        2.598372    1.942225   -0.138645
C        3.177121   -1.110542   -0.030074
C        1.607503    0.899513   -0.119545
C        1.939653   -0.499309    0.001917
H        4.468331    2.856607   -0.198200
H        5.900102    0.985247   -0.253304
H        5.288731   -1.288809   -0.155794
H        2.171376    2.941568   -0.146735
H        3.155821   -2.196800    0.025185
S       -0.011527    1.419023   -0.239551
S        0.551545   -1.663804    0.166859
C        0.465243   -1.789382    2.005238
H        0.291089   -0.808387    2.449735
H       -0.369877   -2.456121    2.230343
H        1.392763   -2.229484    2.376489
Ni      -1.315308   -0.498823   -0.346419
C       -3.038863    0.759081   -0.595301
C       -3.315445    1.211272    0.835628
H       -3.967259    0.728255   -1.162984
H       -2.382971    1.421101   -1.168223
H       -2.390356    1.279971    1.420336
H       -3.945851    0.467309    1.340451
C       -4.028524    2.576437    0.859670
H       -3.411341    3.355851    0.399504
H       -4.980706    2.535619    0.318850
H       -4.239766    2.878742    1.890910
C       -3.291337   -1.319537   -0.943519
C       -2.253483   -2.209945   -0.583308
H       -3.508465   -1.189009   -1.999440
H       -4.152929   -1.244928   -0.288029
H       -1.720053   -2.739499   -1.370681
H       -2.321027   -2.734159    0.370098

29
Ni-D-t_125, G=-1455.665758 a.u., freq(imag)=i282.98
C        3.013317    1.629615   -0.403270
C        1.948967    0.747722   -0.240893
C        2.076760   -0.563860    0.231205
C        3.393576   -0.969627    0.543166
C        4.477140   -0.111686    0.392090
C        4.296726    1.192948   -0.081061
H        2.838539    2.633935   -0.775620
H        3.543973   -1.980616    0.909939
H        5.473902   -0.463529    0.644300
H        5.142099    1.863534   -0.200915
S        0.735457   -1.684852    0.466252
Cl       0.318760    1.326638   -0.666443
Ni      -1.112843   -0.611288   -0.209633
C       -2.785534    0.616260   -0.443475
C       -2.882650    1.241382    0.946560
H       -3.776437    0.543246   -0.891995
H       -2.198242    1.207123   -1.158108
H       -1.897582    1.296339    1.426232
H       -3.498728    0.598438    1.589759
C       -3.496391    2.652603    0.903088
H       -2.879493    3.334154    0.305868
H       -4.499886    2.634800    0.461187
H       -3.579208    3.072381    1.912251
C       -3.059704   -1.516421   -0.527318
C       -1.988030   -2.362063   -0.160110
H       -3.375406   -1.497066   -1.566751
H       -3.857443   -1.351890    0.190877
H       -1.489180   -2.956576   -0.920639
H       -1.938621   -2.754644    0.852936

33
Ni-D-t_126, G=-1433.546578 a.u., freq(imag)=i344.28
C       -1.871328    0.693532    0.043616
C       -2.065486   -0.662313   -0.285137
C       -3.360304   -1.044493   -0.692818
C       -4.391889   -0.114774   -0.773350
C       -4.173852    1.231604   -0.455823
C       -2.904147    1.633640   -0.048827
H       -3.540369   -2.083695   -0.952185
H       -5.377506   -0.440861   -1.096233
H       -4.979216    1.956070   -0.531577
H       -2.706593    2.674180    0.195268
S       -0.248619    1.212052    0.593074
S       -0.772445   -1.862837   -0.202153
C       -0.433819    1.031895    2.415502
H       -0.745613    0.013271    2.653083
H        0.537397    1.242596    2.871314
H       -1.170276    1.754689    2.773946
Ni       1.087593   -0.661061    0.147301
C        2.837540    0.597032    0.196032
C        2.815675    1.208127   -1.203037
H        3.864500    0.546596    0.560409
H        2.314416    1.209223    0.939312
H        1.788633    1.293237   -1.578120
H        3.336695    0.537527   -1.900356
C        3.481536    2.594486   -1.244350
H        2.954846    3.304879   -0.596367
H        4.524377    2.543783   -0.907895
H        3.475863    3.001765   -2.262250
C        3.125733   -1.484900    0.239567
C        2.044774   -2.363971   -0.022011
H        3.553379   -1.483742    1.238922
H        3.850504   -1.318900   -0.552485
H        1.671536   -2.997902    0.778750
H        1.905261   -2.749642   -1.028885

33
Ni-D-t_127, G=-1495.321452 a.u., freq(imag)=i207.55
C       -3.058736    1.125329    0.817381
C       -1.897165    0.367189    0.684394
C       -1.749852   -0.542167   -0.377258
C       -2.786842   -0.664189   -1.313407
C       -3.948032    0.097441   -1.187850
C       -4.082635    0.987320   -0.121833
H       -3.157294    1.814948    1.648761
H       -2.675952   -1.362568   -2.137188
H       -4.743185   -0.008743   -1.918638
H       -4.985444    1.580415   -0.014014
S       -0.298754   -1.573254   -0.633665
C       -0.445705   -2.803745    0.723826
H       -1.387555   -3.339348    0.591475
H        0.388092   -3.499703    0.610277
H       -0.407812   -2.318242    1.699182
Cl      -0.625174    0.588641    1.881872
Ni       1.479288   -0.262743   -0.244664
C        2.756762    1.302789   -0.022757
C        1.689184    1.870861   -0.963890
H        3.738250    1.670198   -0.311856
H        2.569740    1.543294    1.027586
H        0.711942    1.303480   -0.952122
H        2.035920    1.833166   -2.000537
C        1.296972    3.307838   -0.561281
H        0.888326    3.335226    0.453353
H        2.171568    3.963910   -0.600525
H        0.543977    3.701768   -1.250223
C        3.611174   -0.514093    0.042225
C        2.730759   -1.640874    0.196804
H        4.160681   -0.190111    0.922573
H        4.184161   -0.458710   -0.879900
H        2.544424   -2.016568    1.202602
H        2.712836   -2.392656   -0.591520

35
Ni-D-t_128, G=-764.254141 a.u., freq(imag)=i164.26
C        3.052910    1.641817    0.311594
C        0.672588    2.184485   -0.264761
C        3.655485    0.453417    0.541215
C        1.489376   -0.028531    0.043967
H        4.675986    0.224005    0.805980
N        2.692819   -0.547622    0.376060
N        1.730271    1.327805    0.012081
C        3.011032   -1.966827    0.569494
H        2.877690   -2.518664   -0.361904
H        4.052799   -2.045513    0.881361
H        2.376955   -2.390952    1.349398
H        0.904318    3.248190   -0.315848
H        3.430116    2.652491    0.335452
N       -0.481213    1.672495   -0.440461
C       -1.578998    2.586143   -0.759580
H       -1.961707    2.361229   -1.759675
H       -2.390950    2.447235   -0.041629
H       -1.257252    3.632924   -0.732856
Ni      -0.407623   -0.436943   -0.338158
C       -2.475539   -0.478215   -0.341475
C       -2.742429   -0.228523    1.141683
H       -3.200139   -1.189857   -0.732369
H       -2.566614    0.404926   -0.975380
H       -2.042142    0.508992    1.557454
H       -2.576022   -1.155733    1.706241
C       -4.186788    0.249867    1.393814
H       -4.395764    1.193246    0.875797
H       -4.912618   -0.490427    1.039976
H       -4.359441    0.408164    2.463759
C       -1.324534   -2.365916   -0.874892
C        0.043705   -2.368271   -0.610758
H       -1.685006   -2.333808   -1.898123
H       -1.998689   -2.812366   -0.153197
H        0.752330   -2.360567   -1.435456
H        0.395628   -2.794523    0.323896

31
Ni-D-t_129, G=-744.854528 a.u., freq(imag)=i198.57
C       -3.088320   -1.209109   -0.136324
C       -0.922312   -2.168290   -0.941097
C       -3.414669   -0.050387    0.475010
C       -1.174378    0.037156    0.110818
H       -4.366632    0.317823    0.826283
N       -2.235366    0.690912    0.615750
N       -1.707256   -1.152518   -0.355273
C       -2.188348    2.010346    1.249232
H       -2.793634    2.719679    0.678446
H       -2.572155    1.941971    2.270357
H       -1.151784    2.344202    1.273020
O        0.276583   -2.084066   -1.051284
H       -1.515616   -3.032182   -1.275938
H       -3.689973   -2.057020   -0.426760
Ni       0.673385    0.431208   -0.088117
C        2.696933    0.286577   -0.113281
C        2.324884   -0.312119    1.245061
H        3.587095    0.904028   -0.026812
H        2.841802   -0.478018   -0.880104
H        1.224563   -0.569758    1.354590
H        2.524984    0.404930    2.046474
C        3.045847   -1.651977    1.495882
H        2.781292   -2.385498    0.728438
H        4.130284   -1.508117    1.479704
H        2.770645   -2.056528    2.474764
C        1.895487    1.814821   -1.183982
C        0.480949    1.774442   -1.441374
H        2.558709    1.531438   -1.996811
H        2.265930    2.643017   -0.585414
H        0.135722    1.331026   -2.374311
H       -0.136751    2.590190   -1.071367

31
Ni-D-t_130, G=-1067.807267 a.u., freq(imag)=i203.91
C       -3.217395   -0.934584    0.246546
C       -1.206442   -2.216399   -0.404295
C       -3.430700    0.347965    0.604899
C       -1.210925    0.183082    0.142891
H       -4.335170    0.855577    0.904149
N       -2.197763    1.007796    0.534847
N       -1.846069   -1.040659   -0.031132
C       -2.029628    2.424977    0.860648
H       -2.652031    3.034785    0.200278
H       -2.319105    2.601320    1.899997
H       -0.980701    2.686624    0.726093
H       -1.907952   -3.039464   -0.542671
H       -3.888321   -1.776508    0.171574
S        0.396611   -2.405396   -0.616332
Ni       0.640199    0.444562   -0.189653
C        2.681349    0.473990   -0.136018
C        2.310872    0.324034    1.340218
H        3.509206    1.168805   -0.248660
H        2.930670   -0.477031   -0.609836
H        1.240535   -0.004861    1.516210
H        2.402433    1.284666    1.855512
C        3.158417   -0.760971    2.034880
H        3.015746   -1.735534    1.557568
H        4.220601   -0.503907    1.983175
H        2.879065   -0.848229    3.089292
C        1.802177    1.538589   -1.642055
C        0.392123    1.376501   -1.857415
H        2.478011    1.045426   -2.335630
H        2.139468    2.520750   -1.322382
H        0.057572    0.671542   -2.616601
H       -0.253618    2.241566   -1.724275

34
Ni-D-t_131, G=-747.046658 a.u., freq(imag)=i239.69
C        1.968241   -0.710737    0.082821
C        3.349903   -0.531362    0.116933
C        3.870084    0.738776   -0.138607
C        2.981769    1.773543   -0.412492
C        1.609155    1.505794   -0.426544
N        1.096736    0.293714   -0.188585
H        4.941352    0.911712   -0.121127
H        3.999917   -1.371666    0.339174
H        3.331186    2.780546   -0.613170
H        0.904846    2.303812   -0.632249
C        1.347494   -2.002664    0.348460
H        1.984666   -2.850719    0.607766
N        0.070659   -2.115974    0.282258
C       -0.510954   -3.425606    0.583857
H       -1.206478   -3.328381    1.421919
H       -1.069712   -3.788557   -0.282514
H        0.261008   -4.157252    0.842650
Ni      -0.883390   -0.427665   -0.200786
C       -1.626646    1.493257   -0.497385
C       -1.489194    2.118322    0.890845
H       -2.489319    1.924715   -1.002050
H       -0.794998    1.663914   -1.187356
H       -0.587268    1.767046    1.406014
H       -2.335083    1.799503    1.513913
C       -1.477921    3.658232    0.829920
H       -0.631339    4.036251    0.244272
H       -2.395555    4.041732    0.370407
H       -1.402866    4.081675    1.837026
C       -3.062650   -0.146859   -0.681479
C       -2.592244   -1.408774   -0.308240
H       -3.238544    0.064643   -1.731520
H       -3.668326    0.422282    0.015774
H       -2.429047   -2.158053   -1.080004
H       -2.813494   -1.784297    0.688819

32
Ni-D-t_132, G=-708.540292 a.u., freq(imag)=i327.85
C        2.157332    0.936826    0.103939
C        3.531012    0.946827    0.404193
C        3.896936   -0.393654    0.580454
C        2.733027   -1.158878    0.379034
N        1.684009   -0.361960    0.091294
H        4.166631    1.820286    0.481856
H        4.878888   -0.779205    0.823234
H        2.627369   -2.235276    0.430037
C        1.196173    1.932637   -0.176628
H        1.484786    2.987217   -0.214038
N       -0.038973    1.571288   -0.397449
C       -1.004589    2.603121   -0.733542
H       -0.559320    3.605603   -0.681617
H       -1.392176    2.459718   -1.751308
H       -1.860812    2.576885   -0.049307
Ni      -0.197656   -0.483348   -0.272420
C       -2.315877   -0.383009   -0.421945
C       -2.716689    0.030258    0.994586
H       -3.132454   -0.943429   -0.879549
H       -2.149047    0.460407   -1.095956
H       -1.962161    0.695383    1.431155
H       -2.742382   -0.858713    1.640621
C       -4.095076    0.712958    1.043871
H       -4.111838    1.626395    0.437122
H       -4.878543    0.047938    0.660040
H       -4.362227    0.988635    2.070988
C       -1.448433   -2.282182   -0.564147
C       -0.079651   -2.431904   -0.247458
H       -1.757395   -2.438730   -1.594422
H       -2.184900   -2.597204    0.169949
H        0.626098   -2.678957   -1.036925
H        0.203624   -2.746515    0.754832

30
Ni-D-t_133, G=-727.635920 a.u., freq(imag)=i220.57
C       -1.854554   -1.038594   -0.153428
C       -3.190636   -1.405748   -0.026160
C       -4.124496   -0.424574    0.320165
C       -3.670855    0.874410    0.522257
C       -2.307531    1.162940    0.370670
N       -1.404691    0.234145    0.037409
H       -5.175189   -0.672753    0.429401
H       -3.488086   -2.436496   -0.193331
H       -4.353306    1.672418    0.794873
H       -1.941906    2.170975    0.522599
C       -0.793353   -1.988596   -0.495501
H       -1.038491   -3.042786   -0.680964
O        0.372354   -1.597588   -0.568578
Ni       0.575597    0.427529   -0.234135
C        2.595222    0.081156   -0.456402
C        2.937635   -0.584878    0.870820
H        3.444764    0.645570   -0.835224
H        2.304871   -0.613438   -1.253239
H        2.079059   -1.129544    1.283188
H        3.208377    0.180128    1.609778
C        4.112502   -1.569152    0.702895
H        3.859226   -2.371924    0.002218
H        5.005784   -1.058591    0.326840
H        4.364731   -2.026089    1.665537
C        1.932144    2.170768   -0.335676
C        0.580291    2.366687   -0.013901
H        2.272033    2.387336   -1.343616
H        2.683420    2.274049    0.440305
H       -0.093260    2.748386   -0.780237
H        0.307045    2.577131    1.019985

32
Ni-D-t_134, G=-728.789351 a.u., freq(imag)=i204.63
C        1.597498   -1.358596    0.705714
H        2.243734   -2.106642    1.171481
N        0.322383   -1.577309    0.649136
C       -0.189592   -2.828654    1.221237
H       -0.930602   -2.603123    1.994708
H       -0.682253   -3.414550    0.439414
H        0.613900   -3.428046    1.663224
C        2.283398   -0.206214    0.214346
C        3.628245    0.094761    0.207128
O        1.579411    0.827935   -0.356987
C        3.758801    1.372357   -0.400318
H        4.422707   -0.531113    0.590770
C        2.490882    1.769169   -0.720545
H        4.669766    1.925916   -0.576872
H        2.090149    2.655382   -1.189448
Ni      -0.961111   -0.389195   -0.114288
C       -2.208793    1.174816   -0.469076
C       -2.192246    1.107305    1.066985
H       -3.210360    1.433196   -0.804774
H       -1.498482    1.909407   -0.859573
H       -1.302456    0.563568    1.494779
H       -3.071829    0.568839    1.432278
C       -2.119240    2.518069    1.686086
H       -1.209959    3.040942    1.373003
H       -2.983013    3.114504    1.377394
H       -2.121772    2.454746    2.778332
C       -2.223354   -0.245869   -1.853278
C       -1.149946   -1.209667   -1.816949
H       -2.167125    0.525929   -2.617369
H       -3.229463   -0.629209   -1.700795
H       -0.266219   -1.029886   -2.427895
H       -1.401485   -2.259561   -1.674639

34
Ni-D-t_135, G=-1033.633154 a.u., freq(imag)=i206.43
C       -2.049016    0.713270    0.033770
C       -3.434034    0.504988    0.049099
C       -3.946779   -0.775197   -0.145366
C       -3.050831   -1.818622   -0.348115
C       -1.683138   -1.536479   -0.352894
N       -1.165651   -0.314464   -0.173698
H       -5.018244   -0.948793   -0.136188
H       -4.094119    1.350071    0.213785
H       -3.386372   -2.838375   -0.501182
H       -0.980894   -2.345876   -0.506691
C       -1.504086    2.044459    0.243484
H       -2.193918    2.867483    0.407517
C        0.712462    3.911821    0.482376
H        1.380592    3.963989    1.347926
H        1.260326    4.267721   -0.396257
H       -0.148869    4.562337    0.654739
P        0.158584    2.179386    0.220206
Ni       0.984105    0.162289   -0.218902
C        1.513059   -1.817459   -0.501222
C        1.321992   -2.429141    0.884770
H        2.343668   -2.301249   -1.011082
H        0.667445   -1.897269   -1.191585
H        0.461932   -1.992185    1.406290
H        2.199124   -2.198321    1.503256
C        1.159554   -3.961243    0.820290
H        0.275109   -4.253639    0.241943
H        2.031657   -4.430196    0.351699
H        1.052875   -4.376794    1.827791
C        3.110658   -0.264549   -0.625392
C        2.796615    1.048518   -0.258762
H        3.288670   -0.489931   -1.671759
H        3.618451   -0.903868    0.088137
H        2.764928    1.817692   -1.027090
H        3.024755    1.391379    0.748596

30
Ni-D-t_136, G=-1050.592848 a.u., freq(imag)=i286.88
C       -2.045097   -0.894132   -0.092366
C       -3.418311   -1.048984    0.129400
C       -4.170230    0.036729    0.578562
C       -3.513023    1.242631    0.789414
C       -2.139352    1.330405    0.527797
N       -1.402824    0.302050    0.087902
H       -5.235137   -0.062982    0.761835
H       -3.878645   -2.016786   -0.041156
H       -4.040144    2.121186    1.145690
H       -1.626879    2.271005    0.675476
C       -1.239763   -2.028080   -0.491400
H       -1.751792   -2.972275   -0.672275
S        0.387592   -1.935323   -0.648875
Ni       0.582736    0.392127   -0.295677
C        2.696252    0.155788   -0.343739
C        2.888900   -0.156076    1.137068
H        3.560209    0.692949   -0.728932
H        2.597077   -0.716045   -0.994298
H        2.018045   -0.673708    1.562868
H        2.994305    0.781195    1.698076
C        4.141093   -1.028403    1.359116
H        4.052777   -1.991780    0.845345
H        5.041470   -0.527209    0.987714
H        4.279885   -1.226399    2.426972
C        1.921721    2.107770   -0.851059
C        0.574839    2.339458   -0.520255
H        2.217418    2.047469   -1.894513
H        2.682745    2.485685   -0.177307
H       -0.154121    2.489442   -1.315412
H        0.362308    2.826895    0.430325

28
Ni-D-t_137, G=-689.149415 a.u., freq(imag)=i292.02
C       -2.047491   -1.049563   -0.076845
C       -3.442069   -1.109754    0.150147
C       -3.837800    0.189771    0.453635
C       -2.672367    0.994068    0.400134
N       -1.600273    0.258590    0.083869
H       -4.064200   -1.994223    0.095963
H       -4.836856    0.534574    0.687398
H       -2.592499    2.059557    0.579006
C       -1.045211   -1.970148   -0.411458
H       -1.274708   -3.032273   -0.567665
O        0.155477   -1.586753   -0.539622
Ni       0.283327    0.418122   -0.214502
C        2.338438    0.141190   -0.501644
C        2.767711   -0.551078    0.789572
H        3.177553    0.690819   -0.929065
H        2.010149   -0.564209   -1.273126
H        1.939178   -1.134026    1.206029
H        3.035411    0.203058    1.543486
C        3.969157   -1.485594    0.564690
H        3.718268   -2.279065   -0.148352
H        4.831998   -0.936608    0.167438
H        4.276741   -1.961396    1.503506
C        1.644327    2.119273   -0.267517
C        0.290386    2.332540    0.090247
H        1.961079    2.419706   -1.262449
H        2.409894    2.235600    0.494711
H       -0.390138    2.764769   -0.640473
H        0.032598    2.505972    1.133764

28
Ni-D-t_138, G=-1012.115439 a.u., freq(imag)=i335.99
C       -2.248961   -0.877693    0.051137
C       -3.631965   -0.703025    0.351206
C       -3.812753    0.646259    0.592416
C       -2.537760    1.256187    0.429706
N       -1.601472    0.360877    0.106931
H       -4.374724   -1.490032    0.381460
H       -4.730366    1.157113    0.853477
H       -2.301083    2.306758    0.538507
C       -1.511674   -2.009143   -0.248672
H       -2.009947   -2.975914   -0.298959
S        0.150880   -1.921366   -0.535374
Ni       0.302222    0.435696   -0.248322
C        2.434424    0.237773   -0.460302
C        2.858896   -0.253884    0.922116
H        3.252084    0.798928   -0.914061
H        2.225215   -0.567920   -1.168940
H        2.067379   -0.856002    1.381863
H        3.014978    0.608869    1.585466
C        4.153217   -1.084028    0.864777
H        4.018263   -1.981181    0.249879
H        4.979323   -0.503771    0.435220
H        4.455026   -1.407451    1.867994
C        1.639636    2.187710   -0.494994
C        0.286248    2.390154   -0.144150
H        1.934974    2.371393   -1.524355
H        2.403806    2.430568    0.237497
H       -0.417558    2.705964   -0.910795
H        0.040794    2.677040    0.876791

28
Ni-D-t_139, G=-709.366086 a.u., freq(imag)=i288.79
C       -2.141509   -1.040713   -0.095403
C       -3.497505   -1.053405    0.115442
C       -3.877445    0.276337    0.453833
C       -2.740501    1.031047    0.432265
O       -1.665333    0.254490    0.100278
H       -4.144943   -1.916616    0.036916
H       -4.871741    0.631194    0.685294
H       -2.534035    2.073797    0.617508
C       -1.110565   -1.966491   -0.447175
H       -1.369397   -3.016655   -0.627181
O        0.066621   -1.579515   -0.545375
Ni       0.368382    0.431717   -0.207026
C        2.407366    0.125456   -0.480119
C        2.770543   -0.589079    0.817715
H        3.279787    0.617207   -0.906955
H        2.023166   -0.530647   -1.272187
H        1.899488   -1.084887    1.262869
H        3.127588    0.142449    1.553293
C        3.866833   -1.641919    0.566494
H        3.525140   -2.410708   -0.134697
H        4.772007   -1.182136    0.154816
H        4.137124   -2.136229    1.505151
C        1.827012    2.101237   -0.292494
C        0.472227    2.324618    0.071448
H        2.136324    2.389436   -1.293207
H        2.591676    2.223924    0.469094
H       -0.192927    2.781749   -0.662739
H        0.237025    2.527724    1.117502

28
Ni-D-t_140, G=-1032.344765 a.u., freq(imag)=i214.66
C        2.413580    1.577286   -1.022766
C        3.734722    1.319078   -0.744257
C        3.739634    0.146352    0.037460
C        2.412799   -0.248208    0.191635
O        1.601998    0.650990   -0.470977
H        1.924699    2.359939   -1.584828
H        4.584590    1.903755   -1.066004
H        4.599381   -0.366862    0.447226
C        1.871037   -1.348787    0.872181
H        2.613749   -1.979494    1.360312
S        0.291922   -1.855073    1.050605
Ni      -1.105166   -0.471136    0.031807
C       -2.314462    1.076046   -0.510365
C       -2.086693    1.320971    0.987615
H       -3.342494    1.315697   -0.770749
H       -1.634191    1.659068   -1.137877
H       -1.171793    0.808132    1.408251
H       -2.929588    0.935880    1.568772
C       -1.853687    2.817082    1.282988
H       -0.973838    3.193615    0.751373
H       -2.721580    3.405909    0.971740
H       -1.702246    2.973045    2.355135
C       -2.563382   -0.611374   -1.557171
C       -1.540669   -1.618858   -1.431793
H       -2.562732   -0.015312   -2.466501
H       -3.558394   -0.878643   -1.210306
H       -0.727558   -1.632898   -2.156742
H       -1.817362   -2.594299   -1.035440

39
Ni-D-t_141, G=-879.341847 a.u., freq(imag)=i216.78
C       -3.052485   -0.075529    0.213071
C       -1.039469   -1.484745   -0.179281
C       -1.888053   -2.598606   -0.179589
C       -3.282588   -2.442572    0.010627
C       -3.890209   -1.220691    0.208782
C       -3.187355    1.287690    0.372858
C       -0.962076    0.904410    0.033253
H       -1.474237   -3.586598   -0.328352
H       -3.898621   -3.338804    0.000395
H       -4.958389   -1.117285    0.356988
H       -4.060669    1.892152    0.557122
N       -1.918693    1.847347    0.261877
N       -1.679504   -0.256279    0.011273
C       -1.716200    3.284921    0.396439
H       -1.367810    3.722215   -0.541942
H       -2.670313    3.742584    0.663244
H       -0.993084    3.499893    1.184897
N        0.282984   -1.369715   -0.324235
C        0.950804   -2.649057   -0.496844
H        2.032460   -2.524982   -0.545514
H        0.741878   -3.334733    0.339746
H        0.637085   -3.157029   -1.423286
Ni       0.936745    0.561208   -0.280132
C        2.924135   -0.129985   -0.445061
C        3.257100   -0.626153    0.961465
H        3.824438    0.289205   -0.897353
H        2.594629   -0.907679   -1.134298
H        2.402462   -1.156498    1.395058
H        3.439884    0.238032    1.617546
C        4.500208   -1.534037    0.997156
H        4.353387   -2.435351    0.389779
H        5.382481   -1.012378    0.605347
H        4.727193   -1.854973    2.021303
C        2.525900    2.036333   -0.605340
C        1.256644    2.539700   -0.309986
H        2.872083    2.047086   -1.634138
H        3.309445    2.109430    0.141621
H        0.641476    2.932892   -1.113569
H        1.063727    2.939445    0.681397

43
Ni-D-t_142, G=-919.016842 a.u., freq(imag)=i193.78
C        2.998020    0.498173   -0.353094
C        1.434944   -1.315419    0.152750
C        2.474077   -2.192783    0.166795
C        3.817404   -1.739804   -0.066030
C        4.079996   -0.426354   -0.333504
C        2.827623    1.843043   -0.580522
C        0.756056    1.009050   -0.110534
H        2.289132   -3.246166    0.343254
H        4.624014   -2.464331   -0.039227
H        5.085843   -0.071652   -0.528423
H        3.544417    2.606618   -0.837560
N        1.480726    2.115432   -0.433300
N        1.701682    0.020071   -0.081145
C        0.938176    3.462610   -0.627890
H        0.751841    3.945389    0.334168
H        1.665183    4.051269   -1.188702
H        0.012888    3.404506   -1.200512
N        0.026914   -1.608328    0.313259
C       -0.408373   -2.508868   -0.793494
H        0.102866   -3.477622   -0.742713
H       -1.483449   -2.682222   -0.721777
H       -0.186722   -2.034288   -1.751550
C       -0.218473   -2.248269    1.638239
H       -1.290283   -2.410450    1.766982
H        0.291374   -3.216270    1.717034
H        0.140198   -1.586605    2.429362
Ni      -1.031829    0.416477    0.356760
C       -2.888505   -0.456821    0.265936
C       -3.241614   -0.165605   -1.189889
H       -3.774701   -0.427516    0.898791
H       -2.459183   -1.449759    0.413255
H       -2.341999   -0.174429   -1.823804
H       -3.660480    0.845784   -1.273407
C       -4.257786   -1.176647   -1.756796
H       -3.864540   -2.199662   -1.733723
H       -5.187660   -1.163571   -1.177779
H       -4.503076   -0.935313   -2.796539
C       -2.609347    1.432822    1.449490
C       -1.496464    2.209074    1.099720
H       -2.676740    0.979235    2.434299
H       -3.560263    1.653027    0.979460
H       -0.716104    2.401627    1.831484
H       -1.611008    2.955604    0.319609

35
Ni-D-t_143, G=-859.965206 a.u., freq(imag)=i217.35
C       -2.959973   -0.216224    0.166746
C       -0.887053   -1.540492   -0.263856
C       -1.670500   -2.684970   -0.306724
C       -3.076190   -2.590953   -0.116149
C       -3.738291   -1.404075    0.117283
C       -3.137577    1.139549    0.364306
C       -0.898190    0.833575    0.039671
H       -1.191031   -3.639083   -0.488308
H       -3.655260   -3.510302   -0.158094
H       -4.811606   -1.360717    0.259297
H       -4.028504    1.715889    0.555316
N       -1.881304    1.736653    0.285444
N       -1.581053   -0.348750   -0.026181
C       -1.692597    3.176089    0.416034
H       -1.522213    3.636194   -0.561975
H       -2.590851    3.608867    0.860659
H       -0.841613    3.384118    1.064576
O        0.380493   -1.385523   -0.407853
Ni       0.991512    0.503204   -0.263336
C        2.877414   -0.393796   -0.502391
C        3.171357   -0.996056    0.867222
H        3.801392   -0.071256   -0.984424
H        2.386802   -1.101926   -1.174984
H        2.244355   -1.358172    1.323830
H        3.580110   -0.226152    1.538746
C        4.173496   -2.161561    0.780998
H        3.778606   -2.969473    0.154434
H        5.127177   -1.835922    0.346743
H        4.381146   -2.576986    1.774816
C        2.696051    1.805062   -0.490973
C        1.476880    2.412277   -0.139561
H        3.037766    1.874928   -1.519198
H        3.489612    1.747096    0.247079
H        0.907729    2.943982   -0.897635
H        1.327642    2.747517    0.884864

43
Ni-D-t_144, G=-1205.650387 a.u., freq(imag)=i338.07
C        3.051417    0.711290   -0.368236
C        1.627039   -1.233310    0.073704
C        2.726749   -2.034343   -0.000851
C        4.030363   -1.483276   -0.244273
C        4.191334   -0.139643   -0.431814
C        2.800420    2.052423   -0.526520
C        0.788138    1.077408   -0.056515
H        2.615830   -3.106994    0.119264
H        4.885603   -2.148956   -0.287544
H        5.163979    0.296659   -0.631472
H        3.466334    2.867651   -0.760930
N        1.445747    2.238591   -0.340607
N        1.796426    0.140182   -0.091451
C        0.833613    3.562992   -0.476930
H        0.609232    3.985893    0.504247
H        1.537526    4.214777   -0.995765
H       -0.079128    3.485538   -1.066527
C       -0.491065   -2.948948   -0.942649
H        0.142891   -3.828850   -0.794344
H       -1.538370   -3.257514   -0.857755
H       -0.328191   -2.552801   -1.948761
C       -0.209548   -2.545448    1.916946
H       -1.243310   -2.848154    2.114019
H        0.421528   -3.439689    1.903959
H        0.116486   -1.886012    2.726057
P       -0.141616   -1.637387    0.309963
Ni      -1.032190    0.497218    0.353204
C       -3.057242   -0.269508    0.209161
C       -3.228400    0.065627   -1.268839
H       -4.002650   -0.178341    0.740613
H       -2.743563   -1.300218    0.380384
H       -2.266551    0.011310   -1.801245
H       -3.573562    1.102420   -1.373316
C       -4.233154   -0.875436   -1.959960
H       -3.900869   -1.919158   -1.915568
H       -5.218006   -0.817168   -1.483653
H       -4.352017   -0.606093   -3.014881
C       -2.704536    1.459721    1.427741
C       -1.540248    2.222121    1.169887
H       -2.829764    0.972986    2.391258
H       -3.628237    1.808274    0.980463
H       -0.802765    2.352781    1.959127
H       -1.631356    3.048941    0.472496

35
Ni-D-t_145, G=-1182.931611 a.u., freq(imag)=i300.58
C       -3.042375    0.241777    0.291512
C       -1.406191   -1.519492   -0.261070
C       -2.442473   -2.427089   -0.262625
C       -3.779873   -2.016580   -0.000598
C       -4.096019   -0.709824    0.277651
C       -2.913542    1.589479    0.535280
C       -0.810300    0.826503    0.051710
H       -2.218138   -3.467929   -0.463868
H       -4.565944   -2.766458   -0.016768
H       -5.110511   -0.390309    0.487229
H       -3.650415    2.328584    0.805835
N       -1.573519    1.907046    0.388071
N       -1.736471   -0.191035    0.005164
C       -1.092759    3.265727    0.615980
H       -0.732730    3.713439   -0.311981
H       -1.921451    3.862773    1.000535
H       -0.288252    3.261565    1.352277
S        0.278126   -1.796631   -0.535420
Ni       1.037657    0.375668   -0.349188
C        3.021808   -0.520113   -0.391212
C        3.273865   -0.734854    1.098292
H        3.958842   -0.288963   -0.899762
H        2.641125   -1.411405   -0.892788
H        2.344352   -1.017709    1.604925
H        3.606668    0.206692    1.559567
C        4.335404   -1.819976    1.354468
H        4.013971   -2.785896    0.948420
H        5.291779   -1.559822    0.883749
H        4.513421   -1.949790    2.428950
C        2.780996    1.558878   -0.942986
C        1.599192    2.255432   -0.615657
H        3.023292    1.387043   -1.988025
H        3.643718    1.695299   -0.299447
H        0.963439    2.625987   -1.416482
H        1.585965    2.833027    0.304510

39
Ni-D-t_146, G=-1222.591360 a.u., freq(imag)=i242.98
C       -2.966957    0.609053    0.365450
C       -1.609180   -1.275890   -0.390087
C       -2.732207   -2.040716   -0.479046
C       -4.015153   -1.496337   -0.137898
C       -4.133170   -0.201554    0.282980
C       -2.674746    1.895753    0.750379
C       -0.691850    0.950365    0.129262
H       -2.649867   -3.070731   -0.807483
H       -4.891586   -2.130306   -0.215811
H       -5.092014    0.225301    0.555723
H       -3.317741    2.679435    1.118906
N       -1.313928    2.065249    0.605295
N       -1.723258    0.051926    0.003453
C       -0.650254    3.323946    0.954368
H       -0.580167    3.976206    0.080239
H       -1.234774    3.822497    1.729269
H        0.344803    3.110480    1.341806
S        0.056908   -1.795688   -0.730902
C        0.348026   -2.983023    0.647478
H       -0.278893   -3.865439    0.509565
H        1.398550   -3.277096    0.581274
H        0.150915   -2.512809    1.612021
Ni       1.099338    0.414445   -0.406537
C        3.004950   -0.426790   -0.361545
C        3.136866   -0.292375    1.152383
H        3.966218   -0.270197   -0.845603
H        2.664282   -1.410028   -0.696623
H        2.159382   -0.382796    1.654400
H        3.515679    0.707382    1.399817
C        4.088168   -1.354428    1.741100
H        3.726143   -2.370462    1.546543
H        5.088695   -1.267151    1.304542
H        4.178838   -1.230300    2.825359
C        2.679827    1.420778   -1.519233
C        1.501222    2.150172   -1.263546
H        2.823493    0.934606   -2.479906
H        3.590662    1.752188   -1.033323
H        0.739267    2.235901   -2.035327
H        1.553164    2.975929   -0.561411

34
Ni-D-t_147, G=-1227.480156 a.u., freq(imag)=i208.88
C       -4.039240   -1.492304   -0.292112
C       -2.705777   -1.824791   -0.527657
C       -1.555452   -1.045407   -0.360632
C       -4.600780   -0.300254    0.179143
C       -1.453749    0.278675    0.083485
C       -3.941796    0.871379    0.531793
C       -2.570519    1.147522    0.496760
H       -4.746379   -2.289594   -0.507426
H       -2.529214   -2.831739   -0.892058
H       -5.682184   -0.292130    0.282527
H       -4.568523    1.689332    0.880927
C       -0.614831    2.220712    0.679280
H        0.163655    2.951977    0.852997
C       -1.974905    2.371580    0.869101
H       -2.488489    3.252251    1.229323
N       -0.288770    0.974250    0.213906
Cl      -0.062120   -1.877252   -0.771223
Ni       1.520249    0.463589   -0.143784
C        3.358948   -0.403207   -0.067905
C        2.913212   -0.544144    1.397328
H        4.427617   -0.203081   -0.094088
H        3.157729   -1.302736   -0.657734
H        1.803455   -0.474641    1.543669
H        3.344205    0.260633    2.000667
C        3.310075   -1.922267    1.964157
H        2.834157   -2.733026    1.403131
H        4.394478   -2.059951    1.913118
H        3.005185   -2.004175    3.011857
C        3.181980    1.098358   -1.360410
C        1.850417    1.562198   -1.658060
H        3.671216    0.484785   -2.113416
H        3.851186    1.807532   -0.879155
H        1.338561    1.159959   -2.531492
H        1.588290    2.589365   -1.409091

34
Ni-D-t_148, G=-1227.511889 a.u., freq(imag)=i210.14
C       -2.538418   -2.163398   -0.405280
C       -1.449595   -1.323704   -0.310605
C       -1.594647    0.048389    0.039320
C       -2.925909    0.516530    0.305867
C       -4.030957   -0.366639    0.201041
C       -3.841051   -1.681361   -0.151288
H       -2.386695   -3.202997   -0.674893
C       -3.098823    1.871992    0.677668
H       -5.025675    0.016902    0.406773
H       -4.682974   -2.360793   -0.233141
C       -2.007050    2.702394    0.772940
C       -0.737763    2.176504    0.480781
H       -4.100340    2.238587    0.884390
H       -2.101241    3.744349    1.057140
H        0.137303    2.815316    0.530695
N       -0.520546    0.907582    0.127862
Cl       0.136466   -2.010172   -0.625379
Ni       1.334312    0.433912   -0.199413
C        3.253518   -0.249361   -0.034787
C        2.808045   -0.243844    1.436985
H        4.298394    0.047780   -0.086207
H        3.145014   -1.230902   -0.503949
H        1.694328   -0.252936    1.578594
H        3.165427    0.662139    1.935808
C        3.311684   -1.504973    2.168076
H        2.904511   -2.413731    1.713610
H        4.403867   -1.559630    2.129102
H        3.008801   -1.480603    3.219191
C        2.949990    1.050206   -1.500458
C        1.584903    1.364167   -1.840320
H        3.487391    0.389889   -2.177366
H        3.557547    1.868547   -1.121683
H        1.107915    0.814006   -2.650654
H        1.246032    2.392997   -1.727087

34
Ni-D-t_149, G=-867.126629 a.u., freq(imag)=i204.16
C        3.877461    1.653397   -0.544500
C        2.526296    1.892695   -0.782569
C        1.444267    1.062223   -0.501670
C        4.505242    0.538957    0.031973
C        1.416331   -0.206065    0.076273
C        3.923032   -0.627190    0.516070
C        2.566844   -0.980368    0.545543
H        4.543019    2.455770   -0.852426
H        2.257852    2.838873   -1.243639
H        5.587248    0.597553    0.109138
H        4.604965   -1.369166    0.926138
C        0.650055   -2.099838    0.867615
H       -0.098280   -2.837560    1.126593
C        2.020496   -2.183453    1.044442
H        2.569253   -3.007937    1.478212
N        0.273691   -0.915974    0.291881
F        0.240462    1.571833   -0.843064
Ni      -1.513498   -0.405331   -0.125745
C       -3.284224    0.577639   -0.193569
C       -2.885830    0.776815    1.279169
H       -4.362748    0.452050   -0.255622
H       -2.989856    1.422953   -0.824261
H       -1.789331    0.636059    1.478786
H       -3.397064    0.043766    1.910593
C       -3.198690    2.212391    1.747425
H       -2.647439    2.950716    1.156247
H       -4.267958    2.422511    1.647799
H       -2.923788    2.337599    2.799130
C       -3.145121   -0.996246   -1.392185
C       -1.826297   -1.539564   -1.610870
H       -3.569773   -0.399119   -2.195858
H       -3.870140   -1.647368   -0.909455
H       -1.260765   -1.204848   -2.479862
H       -1.626409   -2.565612   -1.305118

34
Ni-D-t_150, G=-867.156545 a.u., freq(imag)=i203.36
C        2.236879    2.263205   -0.722161
C        1.252618    1.336799   -0.495517
C        1.523272    0.035153   -0.009099
C        2.891270   -0.293317    0.255922
C        3.905847    0.670791    0.019109
C        3.584271    1.920326   -0.460991
H        1.967013    3.244701   -1.097254
C        3.169721   -1.590305    0.753859
H        4.938084    0.404682    0.224549
H        4.360842    2.656029   -0.641853
C        2.140355   -2.479804    0.963244
C        0.823790   -2.081270    0.667554
H        4.198453   -1.868101    0.965198
H        2.319450   -3.478869    1.344422
H       -0.000787   -2.770597    0.813526
N        0.509459   -0.873027    0.200164
F       -0.041828    1.671542   -0.739934
Ni      -1.337096   -0.430599   -0.142123
C       -3.163713    0.454277   -0.132475
C       -2.726002    0.643787    1.330136
H       -4.236629    0.279309   -0.161444
H       -2.928259    1.322437   -0.755872
H       -1.620001    0.531709    1.498529
H       -3.196464   -0.112555    1.965516
C       -3.061393    2.064791    1.825974
H       -2.540693    2.822126    1.231463
H       -4.137324    2.250874    1.754961
H       -2.763896    2.182209    2.872351
C       -2.991722   -1.090706   -1.353974
C       -1.656582   -1.565200   -1.628394
H       -3.473837   -0.507044   -2.134909
H       -3.664894   -1.784393   -0.855682
H       -1.142282   -1.192110   -2.513642
H       -1.401506   -2.587484   -1.351280

36
Ni-D-t_151, G=-823.196787 a.u., freq(imag)=i274.35
C        3.222442   -1.112824    0.388606
C        1.801650   -0.839945    0.171644
C        4.118194   -0.089042    0.300868
C        1.480656    0.538620   -0.112470
C        2.435971    1.608229   -0.201616
C        3.748005    1.293606    0.007982
C        1.623568    2.780554   -0.493086
H        1.968740    3.795333   -0.633949
C        0.333565    2.338755   -0.545705
H        5.172158   -0.299191    0.454893
H        4.536078    2.040647   -0.032946
H       -0.565115    2.909328   -0.734269
N        0.248734    0.943250   -0.303712
H        3.571330   -2.114798    0.604331
C        0.913503   -3.051661    0.507378
H        0.277873   -3.287348    1.366734
H        0.562643   -3.651202   -0.338041
H        1.939784   -3.338212    0.741108
N        0.764847   -1.637512    0.189477
Ni      -0.979133   -0.672246   -0.218338
C       -2.637244    0.616876   -0.437197
C       -2.741183    1.197346    0.970605
H       -3.624574    0.564361   -0.891702
H       -2.025891    1.192500   -1.136795
H       -1.752638    1.315444    1.430198
H       -3.298579    0.503208    1.613052
C       -3.464817    2.558257    0.964730
H       -2.927327    3.298437    0.360858
H       -4.477758    2.466527    0.557486
H       -3.545034    2.951975    1.983369
C       -3.025402   -1.504083   -0.628210
C       -1.963752   -2.362627   -0.301877
H       -3.327085   -1.410407   -1.666953
H       -3.815179   -1.344896    0.098524
H       -1.481419   -2.924429   -1.099803
H       -1.938281   -2.816921    0.687092

38
Ni-D-t_152, G=-862.122582 a.u., freq(imag)=i303.09
C        3.472960    2.130748   -0.078796
C        2.104840    2.131213   -0.236035
C        1.167312    1.037203   -0.192013
C        4.406940    1.089765    0.173596
C        1.609208   -0.310784    0.029782
C        4.149168   -0.252724    0.324430
C        2.893446   -0.895702    0.260119
H        3.927058    3.117811   -0.162923
H        5.445155    1.402896    0.253902
H        5.003973   -0.901049    0.513214
C        1.281614   -2.469192    0.272137
H        0.718035   -3.390594    0.324769
C        2.642828   -2.291967    0.413575
H        3.383263   -3.058368    0.603513
N        0.654380   -1.270775    0.039374
N       -0.149106    1.173198   -0.351094
C       -0.656407    2.516573   -0.580554
H       -0.412566    3.202034    0.244853
H       -0.263963    2.958068   -1.509247
H       -1.743038    2.501620   -0.668771
H        1.674751    3.108554   -0.421470
Ni      -1.128526   -0.630742   -0.250562
C       -3.029009    0.282612   -0.422585
C       -3.245069    0.907928    0.956190
H       -3.999040    0.046646   -0.862558
H       -2.549986    0.939133   -1.152776
H       -2.300767    1.287662    1.361314
H       -3.580414    0.129343    1.656508
C       -4.292718    2.035309    0.943080
H       -3.986923    2.859553    0.287521
H       -5.262372    1.669497    0.582950
H       -4.441852    2.446650    1.948656
C       -2.988369   -1.831029   -0.453715
C       -1.778707   -2.487322   -0.164401
H       -3.373383   -1.886557   -1.468108
H       -3.756304   -1.786439    0.313317
H       -1.254614   -3.009857   -0.960739
H       -1.593422   -2.848587    0.844980

38
Ni-D-t_153, G=-862.137703 a.u., freq(imag)=i285.54
C        1.847222    2.473808   -0.229538
C        1.036268    1.316494   -0.192910
C        1.723471    0.067320    0.018492
C        3.140959    0.006945    0.202414
C        3.899609    1.201242    0.158664
C        3.239111    2.397401   -0.057453
H        1.397654    3.445055   -0.393844
C        3.703484   -1.272372    0.423669
H        4.976058    1.160453    0.294313
H        3.812504    3.321348   -0.095211
C        2.891779   -2.385334    0.455687
C        1.508869   -2.233627    0.257816
H        4.777407   -1.361641    0.569480
H        3.295881   -3.377905    0.628057
H        0.865862   -3.102862    0.276667
N        0.936547   -1.048462    0.040869
N       -0.305487    1.252224   -0.327636
C       -0.946930    2.537960   -0.512284
H       -0.620172    3.039448   -1.439343
H       -2.031884    2.438332   -0.568126
H       -0.733203    3.229145    0.320286
Ni      -0.985616   -0.617214   -0.270511
C       -2.989286    0.077112   -0.421982
C       -3.285847    0.596547    0.984291
H       -3.914574   -0.284177   -0.873066
H       -2.611155    0.823594   -1.119493
H       -2.407159    1.100000    1.400003
H       -3.491511   -0.254420    1.650189
C       -4.495524    1.547811    1.021124
H       -4.323554    2.436169    0.401863
H       -5.400697    1.053265    0.646768
H       -4.697625    1.887845    2.043956
C       -2.697911   -2.043620   -0.567143
C       -1.428952   -2.554346   -0.273477
H       -3.050742   -2.077259   -1.593729
H       -3.480202   -2.111629    0.182501
H       -0.828267   -2.969862   -1.079252
H       -1.232724   -2.939286    0.725430

42
Ni-D-t_154, G=-901.784035 a.u., freq(imag)=i278.93
C        3.764613   -1.815325    0.040152
C        2.388922   -1.927774    0.249913
C        1.395935   -0.941957    0.186267
C        4.545229   -0.702248   -0.299513
C        1.600678    0.404585   -0.096956
C        4.134101    0.610259   -0.510566
C        2.837678    1.126616   -0.423863
H        4.316866   -2.744924    0.156103
H        2.050780   -2.928888    0.498509
H        5.609154   -0.891924   -0.412172
H        4.911661    1.325338   -0.771052
N        0.555319    1.273230   -0.110107
C        1.062528    2.498214   -0.432166
H        0.413570    3.359871   -0.506302
N       -0.006728   -1.306393    0.436352
C       -0.429555   -2.364343   -0.522451
H       -0.253088   -2.018079   -1.542873
H        0.109717   -3.305641   -0.362688
H       -1.494456   -2.562296   -0.393058
C       -0.159904   -1.782662    1.842518
H        0.179017   -1.001721    2.526665
H       -1.213600   -1.992902    2.037855
H        0.412281   -2.700042    2.028760
C        2.435102    2.461174   -0.633667
H        3.072070    3.293525   -0.899852
Ni      -1.200024    0.591594    0.287449
C       -3.032876   -0.380857    0.281402
C       -3.350558   -0.492166   -1.209124
H       -3.951784   -0.327153    0.865179
H       -2.506289   -1.249875    0.684791
H       -2.431574   -0.580520   -1.804530
H       -3.838622    0.430271   -1.549275
C       -4.272562   -1.685737   -1.520403
H       -3.813863   -2.639753   -1.234351
H       -5.221965   -1.599415   -0.980305
H       -4.496868   -1.730927   -2.591331
C       -3.013517    1.670473    0.937235
C       -1.882685    2.413283    0.555974
H       -3.195004    1.476812    1.990783
H       -3.907748    1.737840    0.327770
H       -1.227528    2.820844    1.322808
H       -1.900952    2.947868   -0.392216

42
Ni-D-t_155, G=-901.819997 a.u., freq(imag)=i289.56
C        2.275904   -2.219241    0.234121
C        1.328913   -1.215852    0.166332
C        1.737966    0.114051   -0.087361
C        3.119911    0.398676   -0.312784
C        4.065191   -0.654830   -0.229807
C        3.648820   -1.936826    0.047957
H        1.976399   -3.244989    0.423690
C        3.476680    1.734308   -0.621743
H        5.115940   -0.434214   -0.392755
H        4.369450   -2.745581    0.112940
C        2.496011    2.696199   -0.695074
C        1.160933    2.336900   -0.425402
H        4.518949    1.981125   -0.803362
H        2.726175    3.726636   -0.942083
H        0.387622    3.093312   -0.455467
N        0.779863    1.099550   -0.117171
N       -0.108394   -1.464997    0.297606
C       -0.550312   -2.315333   -0.846068
H       -0.060542   -3.296115   -0.823808
H       -1.629702   -2.471206   -0.797992
H       -0.301996   -1.813988   -1.783722
C       -0.394122   -2.149863    1.592110
H       -1.471489   -2.284673    1.706809
H        0.078678   -3.137978    1.639189
H       -0.021012   -1.535072    2.413857
Ni      -1.038645    0.498070    0.352968
C       -2.980246   -0.271681    0.264320
C       -3.353543    0.007943   -1.189219
H       -3.860552   -0.256417    0.906657
H       -2.545459   -1.259297    0.414263
H       -2.466092   -0.029270   -1.836608
H       -3.752337    1.026383   -1.281775
C       -4.401651   -0.990277   -1.716416
H       -4.030994   -2.021424   -1.683083
H       -5.320449   -0.946492   -1.121213
H       -4.661325   -0.761856   -2.755383
C       -2.697411    1.576422    1.351338
C       -1.564826    2.302078    0.945240
H       -2.762914    1.193118    2.366244
H       -3.651612    1.814334    0.896158
H       -0.791942    2.543132    1.672338
H       -1.672327    2.996668    0.113687

32
Ni-D-t_156, G=-803.781341 a.u., freq(imag)=i312.31
C        3.112438   -1.542394    0.441056
C        1.736716   -1.100449    0.210659
C        4.110149   -0.617487    0.363495
C        1.567726    0.299816   -0.074447
C        2.619155    1.261590   -0.156451
C        3.888435    0.806770    0.063183
C        1.919852    2.507401   -0.470708
H        2.359263    3.484840   -0.616660
C        0.591606    2.187318   -0.542029
H        5.136802   -0.929682    0.529165
H        4.755495    1.460738    0.025466
H       -0.247430    2.835853   -0.752319
N        0.375068    0.810571   -0.292554
H        3.305476   -2.586377    0.662618
O        0.704315   -1.814120    0.232325
Ni      -0.959925   -0.775103   -0.152606
C       -2.647861    0.435355   -0.467284
C       -2.743537    1.149251    0.879506
H       -3.625434    0.397997   -0.944495
H       -1.990374    0.914808   -1.202715
H       -1.761965    1.232159    1.362822
H       -3.371474    0.560857    1.560175
C       -3.352735    2.555519    0.723864
H       -2.741825    3.191281    0.072372
H       -4.358569    2.505234    0.292766
H       -3.427774    3.048326    1.698608
C       -3.026201   -1.618212   -0.440690
C       -1.933392   -2.432419   -0.063501
H       -3.364194   -1.660588   -1.472205
H       -3.809868   -1.429249    0.287057
H       -1.451783   -3.064565   -0.808675
H       -1.842555   -2.772123    0.968352

34
Ni-D-t_157, G=-842.743192 a.u., freq(imag)=i297.19
C        3.253006    2.276011   -0.238087
C        1.883187    2.206290   -0.371489
C        1.032584    1.059747   -0.264287
C        4.228865    1.278913    0.038001
C        1.524863   -0.248247    0.010245
C        4.049350   -0.071651    0.251566
C        2.830980   -0.785339    0.243596
H        3.667468    3.275148   -0.366215
H        1.350588    3.129326   -0.586777
H        5.253487    1.640308    0.085292
H        4.945424   -0.658569    0.448602
C        1.254179   -2.394967    0.348540
H        0.714428   -3.327831    0.449944
C        2.619547   -2.176133    0.459329
H        3.379643   -2.917679    0.669031
O       -0.239013    1.173355   -0.416286
N        0.590020   -1.232892    0.077374
Ni      -1.180454   -0.577066   -0.228941
C       -2.933602    0.555295   -0.484544
C       -3.082821    1.266633    0.857949
H       -3.908697    0.439235   -0.959042
H       -2.311916    1.115249   -1.190904
H       -2.099541    1.435400    1.309260
H       -3.649406    0.632889    1.555496
C       -3.802877    2.618350    0.711403
H       -3.238536    3.292203    0.056718
H       -4.804190    2.492131    0.280843
H       -3.915423    3.110880    1.684723
C       -3.132861   -1.535969   -0.398803
C       -2.006703   -2.324347   -0.053407
H       -3.514485   -1.613575   -1.413222
H       -3.902554   -1.371435    0.350340
H       -1.554340   -2.961564   -0.810916
H       -1.883445   -2.658399    0.975765

34
Ni-D-t_158, G=-842.761244 a.u., freq(imag)=i287.85
C        1.612491    2.545208   -0.364873
C        0.879309    1.354541   -0.283610
C        1.617878    0.151981   -0.022727
C        3.033332    0.151155    0.155218
C        3.726935    1.382214    0.063912
C        3.010292    2.540260   -0.191822
H        1.081902    3.471410   -0.563102
C        3.636993   -1.104549    0.413711
H        4.804715    1.403644    0.195033
H        3.542831    3.486058   -0.262067
C        2.859421   -2.241461    0.482082
C        1.466059   -2.145211    0.290902
H        4.713517   -1.160078    0.557417
H        3.298952   -3.213844    0.680163
H        0.841269   -3.029220    0.340303
N        0.860207   -0.987860    0.044756
O       -0.413891    1.252883   -0.424279
Ni      -1.033935   -0.573466   -0.254042
C       -2.941610    0.327882   -0.470489
C       -3.183510    0.965111    0.894107
H       -3.889414    0.071531   -0.945341
H       -2.409413    0.992338   -1.155876
H       -2.232397    1.286927    1.329174
H       -3.622922    0.228870    1.583194
C       -4.124033    2.179077    0.794706
H       -3.693628    2.953264    0.149530
H       -5.098908    1.896726    0.377462
H       -4.297299    2.622402    1.782702
C       -2.853827   -1.792384   -0.438407
C       -1.633455   -2.427247   -0.114621
H       -3.225737   -1.888005   -1.454588
H       -3.633046   -1.738799    0.316376
H       -1.110209   -2.983372   -0.891055
H       -1.467997   -2.770299    0.906241

38
Ni-D-t_159, G=-882.380063 a.u., freq(imag)=i86.28
C        3.705366    1.886891   -0.181555
C        2.324955    2.010510   -0.337975
C        1.333204    1.025049   -0.231909
C        4.500509    0.777058    0.132566
C        1.536662   -0.335944    0.046470
C        4.087375   -0.527591    0.366987
C        2.783911   -1.037198    0.331928
H        4.251894    2.816121   -0.324215
H        5.568048    0.965196    0.202134
H        4.866692   -1.248835    0.603985
O        0.009105    1.329965   -0.402417
N        0.496122   -1.209367    0.107288
C        1.030819   -2.430832    0.426067
H        0.396317   -3.298547    0.535011
C        2.402969   -2.377701    0.572578
H        3.061914   -3.198080    0.821380
C       -0.369798    2.700716   -0.646853
H        0.038269    3.044922   -1.600895
H       -1.455912    2.708259   -0.691355
H       -0.036315    3.339950    0.174673
H        1.990243    3.012076   -0.575617
Ni      -1.326242   -0.635619   -0.244046
C       -2.987136    0.443255   -0.352488
C       -3.064829    0.974506    1.077464
H       -3.986036    0.276532   -0.752034
H       -2.480740    1.096403   -1.079180
H       -2.066008    1.175343    1.489964
H       -3.514019    0.208525    1.722207
C       -3.915206    2.258957    1.170931
H       -3.496661    3.070954    0.565136
H       -4.937314    2.076971    0.822246
H       -3.967728    2.606628    2.207892
C       -3.113363   -1.807421   -0.702380
C       -1.946489   -2.513054   -0.415483
H       -3.418588   -1.654864   -1.733060
H       -3.906854   -1.763435    0.036028
H       -1.341929   -2.918901   -1.223135
H       -1.829888   -2.975235    0.562360

38
Ni-D-t_160, G=-882.365902 a.u., freq(imag)=i214.57
C        3.989548    1.021394   -0.157880
C        2.602473    1.333453   -0.280092
C        1.485725    0.512139   -0.095174
C        4.522568   -0.179010    0.209293
C        1.309525   -0.876409    0.262248
C        3.816984   -1.374822    0.547087
C        2.480251   -1.673167    0.574910
H        4.675695    1.835875   -0.375038
H        5.605665   -0.244518    0.260095
H        4.462455   -2.204186    0.828216
O        0.355547    1.250406   -0.311139
N        0.085477   -1.381022    0.311794
H        2.260862   -2.690617    0.872612
C       -0.102509   -2.782255    0.710807
H       -1.169888   -3.004306    0.725644
H        0.376541   -3.476345    0.007945
H        0.291285   -2.975003    1.716616
C        0.737471    2.524941   -0.634885
C        2.085422    2.630597   -0.633601
H        2.668790    3.514293   -0.850861
H       -0.065928    3.218425   -0.830949
Ni      -1.529306   -0.483080   -0.172547
C       -3.173036    0.710346   -0.159414
C       -2.932736    0.547763    1.351719
H       -4.244338    0.744833   -0.344656
H       -2.721579    1.624236   -0.559471
H       -1.889535    0.230482    1.612424
H       -3.589142   -0.230321    1.753378
C       -3.153345    1.879356    2.096468
H       -2.460813    2.650330    1.742703
H       -4.175006    2.240728    1.943725
H       -2.996793    1.745794    3.171240
C       -3.083487   -0.598589   -1.651989
C       -1.825419   -1.268355   -1.876909
H       -3.349574    0.197308   -2.344094
H       -3.927859   -1.224031   -1.371763
H       -1.140229   -0.855073   -2.616185
H       -1.789378   -2.352033   -1.779258

38
Ni-D-t_161, G=-882.410206 a.u., freq(imag)=i110.14
C        2.037473    2.379070   -0.419840
C        1.178339    1.318345   -0.223449
C        1.683335    0.021603    0.055084
C        3.093359   -0.154501    0.190008
C        3.960273    0.949588   -0.018928
C        3.437108    2.182097   -0.327250
H        1.663463    3.370576   -0.641489
C        3.558843   -1.442061    0.550412
H        5.031910    0.804906    0.075164
H        4.093548    3.030527   -0.490938
C        2.652772   -2.455470    0.763204
C        1.282411   -2.200758    0.571400
H        4.625819   -1.611043    0.664831
H        2.969258   -3.449194    1.060126
H        0.570465   -3.003209    0.711197
N        0.794491   -1.015449    0.208006
C       -0.747935    2.742345   -0.238527
H       -0.572157    3.228189   -1.202477
H       -1.815868    2.646028   -0.063238
H       -0.295698    3.319800    0.572036
O       -0.199892    1.407251   -0.244757
Ni      -1.108023   -0.603792   -0.269233
C       -2.930943    0.228667   -0.416423
C       -3.208323    0.509826    1.058792
H       -3.849446   -0.058176   -0.924782
H       -2.519796    1.061906   -0.996566
H       -2.301799    0.835487    1.587688
H       -3.532097   -0.417134    1.549459
C       -4.310045    1.575094    1.243616
H       -4.028786    2.535291    0.795773
H       -5.247421    1.253224    0.777551
H       -4.500985    1.744436    2.308366
C       -2.667128   -1.948721   -1.091023
C       -1.467767   -2.522141   -0.687861
H       -2.838246   -1.694411   -2.132727
H       -3.555451   -2.098010   -0.487912
H       -0.699642   -2.757533   -1.420850
H       -1.445370   -3.083262    0.244048

36
Ni-D-t_162, G=-1109.802424 a.u., freq(imag)=i267.91
C       -3.491202    0.598176    0.242380
C       -2.057113    0.557012    0.123211
C       -4.214463   -0.563978    0.158842
C       -1.454694   -0.734780   -0.084030
C       -2.228453   -1.947152   -0.167566
C       -3.593695   -1.850803   -0.045621
C       -1.249599   -2.989173   -0.374610
H       -1.434424   -4.048295   -0.487222
C       -0.034953   -2.361381   -0.399923
H       -5.295367   -0.526672    0.250072
H       -4.228570   -2.731294   -0.099186
H        0.938280   -2.812072   -0.531696
N       -0.151580   -0.969243   -0.222661
H       -3.996740    1.545376    0.397492
C       -1.497248    3.450380    0.386420
H       -2.497997    3.440317    0.826100
H       -0.828356    4.028035    1.031665
H       -1.541549    3.946133   -0.590818
P       -0.842148    1.748364    0.191516
Ni       1.082586    0.659218   -0.191413
C        2.761282   -0.599625   -0.495078
C        2.945947   -1.213236    0.888793
H        3.719416   -0.490269   -0.998107
H        2.121949   -1.159921   -1.181291
H        1.982304   -1.389808    1.380354
H        3.496868   -0.513606    1.530848
C        3.734204   -2.536602    0.815145
H        3.213040   -3.286454    0.209181
H        4.725676   -2.382131    0.375417
H        3.870520   -2.953063    1.818624
C        3.076574    1.560137   -0.572199
C        2.025363    2.413094   -0.189897
H        3.366713    1.530839   -1.617637
H        3.871968    1.363844    0.138368
H        1.561160    3.041649   -0.947639
H        2.004280    2.806110    0.825708

42
Ni-D-t_163, G=-1188.416363 a.u., freq(imag)=i356.06
C        3.955776   -1.687145   -0.105351
C        2.584245   -1.856367    0.099132
C        1.561101   -0.899302    0.105473
C        4.687920   -0.521482   -0.367086
C        1.699169    0.474860   -0.096178
C        4.226438    0.786388   -0.489759
C        2.914717    1.257997   -0.375276
H        4.543674   -2.600909   -0.055884
H        2.277584   -2.884033    0.279340
H        5.758749   -0.658103   -0.492367
H        4.979620    1.542970   -0.700529
N        0.621214    1.321824   -0.061856
C        1.104646    2.574619   -0.308002
H        0.438387    3.424471   -0.336152
C       -0.517943   -2.750054   -0.793576
H       -0.379616   -2.397820   -1.819683
H        0.140793   -3.605788   -0.614689
H       -1.554717   -3.084223   -0.682693
C       -0.194955   -2.212797    2.037044
H        0.113089   -1.505345    2.812207
H       -1.210016   -2.553130    2.268411
H        0.473331   -3.079696    2.053120
C        2.478074    2.589316   -0.504065
H        3.090510    3.455096   -0.715969
P       -0.203854   -1.369128    0.392651
Ni      -1.216041    0.718017    0.275377
C       -3.215390   -0.128656    0.270915
C       -3.406726   -0.342240   -1.228878
H       -4.177835    0.053560    0.747144
H       -2.823173   -1.002028    0.796285
H       -2.451605   -0.560649   -1.724651
H       -3.775150    0.584855   -1.686793
C       -4.404505   -1.476965   -1.523628
H       -4.061462   -2.433799   -1.111854
H       -5.386382   -1.261709   -1.087557
H       -4.536839   -1.605021   -2.603241
C       -3.049022    1.890526    0.831561
C       -1.838891    2.555473    0.533671
H       -3.321088    1.740388    1.872742
H       -3.890904    2.052523    0.166662
H       -1.223434    2.921943    1.353274
H       -1.772979    3.111100   -0.400445

42
Ni-D-t_164, G=-1188.451072 a.u., freq(imag)=i362.98
C        2.494177   -2.142267    0.130230
C        1.500591   -1.178109    0.114851
C        1.843174    0.187323   -0.091591
C        3.213695    0.531213   -0.316062
C        4.201000   -0.487896   -0.282649
C        3.851685   -1.799969   -0.056937
H        2.234659   -3.186413    0.283607
C        3.537647    1.884343   -0.578564
H        5.238952   -0.211741   -0.445402
H        4.610969   -2.575043   -0.033326
C        2.531445    2.818645   -0.616648
C        1.208931    2.409639   -0.358856
H        4.572993    2.163234   -0.753815
H        2.727920    3.863817   -0.828342
H        0.420747    3.148732   -0.369950
N        0.850001    1.155376   -0.087479
C       -0.463230   -2.488556    1.843782
H       -0.126053   -1.891179    2.695588
H       -1.518000   -2.741205    1.995718
H        0.112995   -3.418769    1.808019
P       -0.281429   -1.510351    0.288218
C       -0.686070   -2.731385   -1.037009
H       -0.109261   -3.654912   -0.923260
H       -1.751600   -2.979704   -0.990910
H       -0.474668   -2.296384   -2.017831
Ni      -1.060803    0.653424    0.333670
C       -3.144193   -0.004600    0.268688
C       -3.344433    0.135771   -1.237246
H       -4.081717    0.163505    0.796278
H       -2.835309   -1.001865    0.581220
H       -2.408419   -0.053962   -1.780815
H       -3.629455    1.168388   -1.476463
C       -4.432647   -0.821469   -1.757927
H       -4.169718   -1.869348   -1.571624
H       -5.394729   -0.626943   -1.271144
H       -4.570002   -0.697268   -2.837232
C       -2.757994    1.813240    1.249646
C       -1.541144    2.459279    0.931680
H       -2.927802    1.462692    2.264421
H       -3.651049    2.164081    0.744214
H       -0.813101    2.641315    1.720941
H       -1.560258    3.189522    0.124081

32
Ni-D-t_165, G=-1126.758431 a.u., freq(imag)=i282.47
C        3.383198   -1.176887    0.380079
C        1.961190   -0.946591    0.203771
C        4.254767   -0.130052    0.266410
C        1.565984    0.390259   -0.079321
C        2.481543    1.482473   -0.200444
C        3.816663    1.226684   -0.027843
C        1.636507    2.629012   -0.492621
H        1.951826    3.651210   -0.652511
C        0.350713    2.151407   -0.521079
H        5.318316   -0.302438    0.397524
H        4.565749    2.010265   -0.104073
H       -0.559630    2.704253   -0.703452
N        0.302917    0.774232   -0.265927
H        3.733043   -2.180055    0.598661
S        0.756176   -2.107141    0.298436
Ni      -1.045429   -0.724139   -0.164709
C       -2.643695    0.627468   -0.480047
C       -2.741798    1.292951    0.889469
H       -3.619635    0.599916   -0.959671
H       -1.977588    1.113499   -1.198724
H       -1.758347    1.383871    1.366267
H       -3.348548    0.667691    1.556804
C       -3.392743    2.687176    0.791402
H       -2.808768    3.365098    0.158175
H       -4.401700    2.623195    0.369676
H       -3.470038    3.140513    1.785037
C       -3.130581   -1.479052   -0.518190
C       -2.117914   -2.378067   -0.136546
H       -3.433257   -1.449502   -1.560345
H       -3.905530   -1.229090    0.198850
H       -1.681131   -3.032670   -0.889578
H       -2.094980   -2.755924    0.885470

34
Ni-D-t_166, G=-1165.707886 a.u., freq(imag)=i342.66
C       -3.754374   -2.016887   -0.124675
C       -2.387508   -2.123430   -0.303035
C       -1.378387   -1.124248   -0.241245
C       -4.565347   -0.897686    0.175840
C       -1.629675    0.242213    0.028203
C       -4.171687    0.410764    0.369181
C       -2.867535    0.938779    0.307844
H       -4.298294   -2.954206   -0.230876
H       -2.015464   -3.120455   -0.524488
H       -5.629942   -1.100510    0.265937
H       -4.958352    1.128815    0.596284
C       -1.123956    2.352592    0.352407
H       -0.488809    3.223367    0.433375
C       -2.497250    2.291574    0.511844
H       -3.162060    3.112848    0.745761
N       -0.592108    1.127595    0.060292
S        0.266819   -1.572212   -0.505533
Ni       1.218947    0.535549   -0.263422
C        3.157624   -0.416442   -0.424900
C        3.386523   -0.969663    0.980275
H        4.118698   -0.200770   -0.893800
H        2.675451   -1.127288   -1.100517
H        2.434912   -1.247686    1.445532
H        3.826520   -0.188030    1.616424
C        4.320140   -2.192587    0.971659
H        3.888965   -3.012104    0.385334
H        5.296308   -1.945528    0.535717
H        4.490494   -2.562389    1.989822
C        3.104086    1.678164   -0.526958
C        1.914240    2.365674   -0.194622
H        3.445857    1.718608   -1.557687
H        3.906203    1.655821    0.204986
H        1.380350    2.901524   -0.976478
H        1.792933    2.751960    0.816079

34
Ni-D-t_167, G=-1165.728543 a.u., freq(imag)=i342.04
C       -2.257163   -2.420854   -0.314072
C       -1.307017   -1.403464   -0.259778
C       -1.757641   -0.076404    0.016986
C       -3.149279    0.175169    0.251936
C       -4.076392   -0.894459    0.182673
C       -3.625630   -2.167167   -0.099769
H       -1.924365   -3.432818   -0.524208
C       -3.541690    1.499397    0.556295
H       -5.129394   -0.693167    0.357814
H       -4.330568   -2.992769   -0.153655
C       -2.591868    2.491259    0.619211
C       -1.247028    2.166761    0.361451
H       -4.591406    1.713840    0.741767
H       -2.851264    3.517695    0.857017
H       -0.499907    2.946529    0.399566
N       -0.824089    0.940023    0.061775
S        0.397887   -1.676328   -0.499519
Ni       1.086213    0.488334   -0.311536
C        3.121544   -0.324016   -0.392633
C        3.384396   -0.656603    1.073255
H        4.058018   -0.070055   -0.891253
H        2.718670   -1.160162   -0.965104
H        2.459522   -0.979541    1.562043
H        3.723931    0.244482    1.604684
C        4.447024   -1.759313    1.226002
H        4.117978   -2.688928    0.748111
H        5.398574   -1.463185    0.766740
H        4.637014   -1.974867    2.284250
C        2.881449    1.738337   -0.772742
C        1.665332    2.368357   -0.431433
H        3.155917    1.670926   -1.822079
H        3.724397    1.860881   -0.099914
H        1.048313    2.786077   -1.225142
H        1.596808    2.860781    0.537969

38
Ni-D-t_168, G=-1205.358322 a.u., freq(imag)=i301.31
C        3.928103    1.736550   -0.228311
C        2.565457    1.888333   -0.490486
C        1.535919    0.948235   -0.361584
C        4.642292    0.614741    0.212954
C        1.641815   -0.384354    0.037866
C        4.163148   -0.659017    0.505519
C        2.847503   -1.128045    0.433448
H        4.527057    2.626626   -0.405762
H        2.269560    2.868064   -0.855137
H        5.712053    0.758662    0.337858
H        4.902287   -1.386717    0.834106
C        1.021171   -2.419543    0.552676
H        0.340822   -3.245190    0.703724
C        2.392283   -2.422602    0.753305
H        2.993920   -3.252997    1.096685
N        0.556313   -1.207057    0.123887
S       -0.131511    1.444874   -0.817432
C       -0.456678    2.804385    0.376224
H       -1.504283    3.083992    0.243566
H       -0.286281    2.469721    1.400601
H        0.170204    3.665719    0.139082
Ni      -1.256489   -0.626939   -0.316618
C       -3.148724    0.301277   -0.394635
C       -3.346408    0.609839    1.087517
H       -4.109283    0.122647   -0.875221
H       -2.707829    1.118755   -0.972733
H       -2.388122    0.811601    1.586397
H       -3.766180   -0.270061    1.591639
C       -4.291412    1.807291    1.302754
H       -3.902045    2.720930    0.837837
H       -5.278147    1.611226    0.869276
H       -4.425510    2.005117    2.371440
C       -3.066372   -1.795716   -0.845188
C       -1.895501   -2.471050   -0.449739
H       -3.291165   -1.691951   -1.902961
H       -3.934789   -1.857974   -0.198484
H       -1.248924   -2.907921   -1.208248
H       -1.877255   -2.946492    0.529443

38
Ni-D-t_169, G=-1205.392454 a.u., freq(imag)=i311.72
C       -2.485326   -2.149476   -0.633364
C       -1.476076   -1.235976   -0.396824
C       -1.776997    0.084983    0.028007
C       -3.144424    0.426525    0.270952
C       -4.158877   -0.536207    0.025538
C       -3.838218   -1.795625   -0.427276
H       -2.236830   -3.149228   -0.976836
C       -3.430802    1.720974    0.768492
H       -5.193778   -0.259230    0.204339
H       -4.616977   -2.526045   -0.620756
C       -2.396551    2.595781    1.004491
C       -1.081680    2.196859    0.699473
H       -4.461388    2.002302    0.966086
H       -2.568354    3.589626    1.402545
H       -0.267891    2.892336    0.853992
N       -0.759778    1.000270    0.207904
S        0.242109   -1.680166   -0.596827
C        0.549677   -2.617193    0.958624
H       -0.020357   -3.547854    0.935603
H        1.616770   -2.851126    0.980954
H        0.277113   -2.020838    1.830899
Ni       1.099161    0.526354   -0.372549
C        3.091846   -0.208888   -0.482457
C        3.418374   -0.173819    1.007161
H        3.984884   -0.030257   -1.078671
H        2.712097   -1.168205   -0.839084
H        2.519069   -0.336923    1.618669
H        3.792550    0.821319    1.279425
C        4.476096   -1.230308    1.380878
H        4.130591   -2.245914    1.154703
H        5.407538   -1.065938    0.828423
H        4.704567   -1.182757    2.450707
C        2.710344    1.733949   -1.318438
C        1.550192    2.376125   -0.842248
H        2.782712    1.451387   -2.365235
H        3.654850    1.987060   -0.850331
H        0.756348    2.638405   -1.539487
H        1.649207    3.018514    0.031260

32
Ni-D-t_170, G=-1189.005932 a.u., freq(imag)=i233.39
C       -2.929610   -1.752655   -0.507464
C       -1.700543   -1.124591   -0.382198
C       -1.606021    0.180600    0.111762
C       -2.802998    0.870917    0.493840
C       -4.047771    0.230251    0.370959
C       -4.101424   -1.065557   -0.127584
H       -4.960398    0.742987    0.664749
H       -5.058460   -1.570037   -0.228958
C       -0.999742    2.169296    0.834818
H       -0.314516    2.970690    1.082866
N       -0.505898    0.977056    0.339255
C       -2.371175    2.155281    0.955750
H       -2.993945    2.953656    1.337689
H       -2.983203   -2.765064   -0.893589
Cl      -0.216613   -1.987730   -0.844685
Ni       1.250104    0.562153   -0.125747
C        3.067537   -0.355563   -0.148817
C        2.738936   -0.636145    1.329005
H        4.141971   -0.207890   -0.245990
H        2.775699   -1.182797   -0.804875
H        1.651868   -0.584400    1.551500
H        3.214037    0.119310    1.964464
C        3.198072   -2.048834    1.736176
H        2.674950   -2.812142    1.150556
H        4.275132   -2.171670    1.576428
H        2.987554   -2.230293    2.795571
C        2.892004    1.308779   -1.252823
C        1.576843    1.866505   -1.454348
H        3.339657    0.779562   -2.091777
H        3.606023    1.918148   -0.702675
H        1.030903    1.614129   -2.362066
H        1.348858    2.847850   -1.042578

32
Ni-D-t_171, G=-828.643235 a.u., freq(imag)=i226.76
C        2.629367    1.876410   -0.735219
C        1.478464    1.152480   -0.503989
C        1.521817   -0.134267    0.032027
C        2.784756   -0.722233    0.348469
C        3.964811    0.014128    0.119955
C        3.877758    1.292780   -0.415406
H        4.935180   -0.412900    0.360622
H        4.782785    1.866183   -0.596600
C        1.097814   -2.134598    0.837053
H        0.489453   -2.974278    1.150428
N        0.493371   -0.995899    0.348422
C        2.472809   -2.020102    0.866613
H        3.171454   -2.764984    1.224700
H        2.562397    2.874378   -1.156239
F        0.245709    1.691997   -0.804031
Ni      -1.267501   -0.545441   -0.031155
C       -2.931379    0.598911   -0.213769
C       -2.404813    1.181499    1.113081
H       -4.019992    0.613726   -0.198944
H       -2.586875    1.175122   -1.079919
H       -1.342413    0.922194    1.325207
H       -2.979417    0.771730    1.950383
C       -2.461941    2.719860    1.101182
H       -1.793368    3.117228    0.331380
H       -3.478529    3.075841    0.900729
H       -2.144354    3.121904    2.069196
C       -3.072558   -1.271256   -0.878889
C       -1.850431   -2.028867   -1.038806
H       -3.536677   -0.891971   -1.787280
H       -3.796280   -1.649524   -0.159590
H       -1.371105   -2.049547   -2.016347
H       -1.706060   -2.927915   -0.441877

40
Ni-D-t_172, G=-863.296596 a.u., freq(imag)=i317.07
C        3.266581   -0.722652    0.342283
C        1.900531   -0.556270    0.143699
C        1.415669    0.712583   -0.129643
C        2.246230    1.865550   -0.218682
C        3.629087    1.683471   -0.020744
C        4.115865    0.406663    0.252665
H        3.695795   -1.695460    0.566396
H        4.318014    2.523050   -0.079271
H        5.182702    0.264755    0.405263
C        0.073413    2.360368   -0.565914
H       -0.862035    2.872358   -0.761689
C        1.210067   -2.737170   -0.659298
H        0.460784   -3.525418   -0.566705
H        1.245559   -2.385358   -1.692408
H        2.188422   -3.154789   -0.392298
N        0.099899    1.002563   -0.340051
N        0.859912   -1.599280    0.227846
C        0.761047   -2.073054    1.636103
H       -0.022551   -2.829664    1.720011
H        1.713219   -2.507007    1.967411
H        0.517934   -1.224120    2.278005
C        1.336644    2.931660   -0.505444
H        1.570288    3.978555   -0.650864
Ni      -0.971475   -0.624761   -0.279622
C       -2.729420    0.614714   -0.467792
C       -2.890719    1.184431    0.939559
H       -3.706503    0.539129   -0.946161
H       -2.123803    1.228033   -1.134272
H       -1.911303    1.399530    1.376707
H       -3.369239    0.437202    1.589494
C       -3.746724    2.463803    0.947710
H       -3.284947    3.252883    0.342929
H       -4.749273    2.276154    0.543248
H       -3.862297    2.849948    1.967307
C       -3.001318   -1.479088   -0.636254
C       -1.923164   -2.342910   -0.356537
H       -3.345280   -1.403506   -1.663913
H       -3.785892   -1.363758    0.106021
H       -1.484466   -2.897468   -1.183474
H       -1.885247   -2.837323    0.612862

34
Ni-D-t_173, G=-842.743192 a.u., freq(imag)=i297.19
C        3.253006    2.276011   -0.238087
C        1.883187    2.206290   -0.371489
C        1.032584    1.059747   -0.264287
C        4.228865    1.278913    0.038001
C        1.524863   -0.248247    0.010245
C        4.049350   -0.071651    0.251566
C        2.830980   -0.785339    0.243596
H        3.667468    3.275148   -0.366215
H        1.350588    3.129326   -0.586777
H        5.253487    1.640308    0.085292
H        4.945424   -0.658569    0.448602
C        1.254179   -2.394967    0.348540
H        0.714428   -3.327831    0.449944
C        2.619547   -2.176133    0.459329
H        3.379643   -2.917679    0.669031
O       -0.239013    1.173355   -0.416286
N        0.590020   -1.232892    0.077374
Ni      -1.180454   -0.577066   -0.228941
C       -2.933602    0.555295   -0.484544
C       -3.082821    1.266633    0.857949
H       -3.908697    0.439235   -0.959042
H       -2.311916    1.115249   -1.190904
H       -2.099541    1.435400    1.309260
H       -3.649406    0.632889    1.555496
C       -3.802877    2.618350    0.711403
H       -3.238536    3.292203    0.056718
H       -4.804190    2.492131    0.280843
H       -3.915423    3.110880    1.684723
C       -3.132861   -1.535969   -0.398803
C       -2.006703   -2.324347   -0.053407
H       -3.514485   -1.613575   -1.413222
H       -3.902554   -1.371435    0.350340
H       -1.554340   -2.961564   -0.810916
H       -1.883445   -2.658399    0.975765

36
Ni-D-t_174, G=-843.891489 a.u., freq(imag)=i235.66
C        2.440339    2.098789   -0.198714
C        1.417018    1.164826   -0.198379
C        1.706330   -0.174701    0.044937
C        3.026085   -0.630888    0.298968
C        4.068896    0.322022    0.298434
C        3.765711    1.653766    0.052153
H        5.096836    0.023177    0.488372
H        4.562336    2.393207    0.049051
C        1.540785   -2.328395    0.358358
H        1.059976   -3.295079    0.443915
N        0.798422   -1.200872    0.081927
O        0.056016    1.396564   -0.419205
C        2.887459   -2.041583    0.499306
H        3.671706   -2.753644    0.721720
C       -0.321288    2.741499   -0.690328
H       -1.401463    2.748713   -0.842020
H       -0.067237    3.392149    0.154661
H        0.177264    3.106062   -1.595978
H        2.255801    3.151116   -0.384323
Ni      -0.993726   -0.702898   -0.246101
C       -2.788014    0.246407   -0.394617
C       -2.964604    0.827383    1.008250
H       -3.761922    0.058963   -0.847849
H       -2.263692    0.908057   -1.098936
H       -1.996278    1.114815    1.435842
H       -3.373431    0.052619    1.671319
C       -3.910503    2.042524    1.029111
H       -3.529304    2.860795    0.406886
H       -4.904488    1.774406    0.651380
H       -4.029534    2.426608    2.048744
C       -2.763389   -1.903181   -0.533554
C       -1.551033   -2.563500   -0.242185
H       -3.125149   -1.904284   -1.558005
H       -3.544468   -1.883721    0.221064
H       -0.986089   -3.034048   -1.042614
H       -1.376345   -2.954976    0.757307

36
Ni-D-t_175, G=-843.880926 a.u., freq(imag)=i316.96
C        3.103209    1.044052    0.088435
C        1.818726    0.489714    0.127384
C        1.525010   -0.881779    0.300088
C        2.679367   -1.687451    0.428959
C        3.980611   -1.152824    0.394816
C        4.224638    0.204147    0.225101
H        2.566943   -2.756452    0.566729
H        4.819438   -1.836113    0.504399
H        5.234953    0.600627    0.199859
C        0.044857   -2.758816    0.575707
H       -1.021477   -2.992288    0.625965
H        0.489112   -3.364896   -0.231731
H        0.503059   -3.085536    1.521762
C        1.563910    2.659028   -0.145185
H        0.951385    3.540187   -0.265945
N        0.216760   -1.326046    0.371529
O        0.870097    1.478375   -0.016279
C        2.903409    2.464695   -0.091941
H        3.664430    3.229272   -0.169228
Ni      -1.173093   -0.344226   -0.303021
C       -2.763504    0.905666   -0.027901
C       -3.699332    0.100390    0.872963
H       -3.314377    1.701689   -0.532854
H       -1.961529    1.419796    0.536703
H       -3.147796   -0.693239    1.393834
H       -4.454541   -0.403403    0.254367
C       -4.403326    0.987466    1.913634
H       -3.676792    1.474626    2.574443
H       -4.994644    1.773459    1.428479
H       -5.080368    0.394466    2.539190
C       -2.476982    0.141758   -1.876900
C       -1.493943   -0.891937   -2.092115
H       -2.292515    1.096445   -2.365529
H       -3.525530   -0.151149   -1.902812
H       -0.615640   -0.666084   -2.694737
H       -1.815505   -1.932409   -2.127050

40
Ni-D-t_176, G=-1149.940220 a.u., freq(imag)=i293.19
C        3.433363   -0.217107    0.314040
C        2.049821   -0.261146    0.128642
C        1.365663    0.937057   -0.111490
C        2.030846    2.199637   -0.176300
C        3.423610    2.215718    0.013879
C        4.105047    1.020952    0.254958
H        4.000382   -1.126059    0.502587
H        3.976559    3.151825   -0.025533
H        5.182060    1.042402    0.400962
C       -0.182788    2.414298   -0.508372
H       -1.174611    2.808880   -0.690493
C        1.493502   -2.864361   -1.115181
H        0.852055   -3.751697   -1.123485
H        1.473409   -2.406055   -2.108062
H        2.520109   -3.171736   -0.889806
N        0.013151    1.062994   -0.313738
C        1.096622   -2.540446    1.727687
H        0.445153   -3.419936    1.758218
H        2.134607   -2.863189    1.860827
H        0.826864   -1.874289    2.552133
C        0.991411    3.144221   -0.436950
H        1.086137    4.215871   -0.556665
P        0.889157   -1.637271    0.128339
Ni      -1.069944   -0.589996   -0.254046
C       -2.853999    0.576121   -0.485225
C       -3.063804    1.208378    0.888786
H       -3.818576    0.416121   -0.968399
H       -2.275926    1.190747   -1.176677
H       -2.102560    1.481965    1.334860
H       -3.523305    0.473195    1.565936
C       -3.971756    2.449934    0.828042
H       -3.533959    3.232224    0.196784
H       -4.957378    2.201831    0.414635
H       -4.123239    2.874644    1.827609
C       -3.006372   -1.562677   -0.499292
C       -1.908181   -2.391487   -0.172695
H       -3.366202   -1.577532   -1.523842
H       -3.782450   -1.415436    0.245476
H       -1.488163   -3.024397   -0.951871
H       -1.839854   -2.795926    0.836020

34
Ni-D-t_177, G=-1165.707886 a.u., freq(imag)=i342.66
C       -3.754374   -2.016887   -0.124675
C       -2.387508   -2.123430   -0.303035
C       -1.378387   -1.124248   -0.241245
C       -4.565347   -0.897686    0.175840
C       -1.629675    0.242213    0.028203
C       -4.171687    0.410764    0.369181
C       -2.867535    0.938779    0.307844
H       -4.298294   -2.954206   -0.230876
H       -2.015464   -3.120455   -0.524488
H       -5.629942   -1.100510    0.265937
H       -4.958352    1.128815    0.596284
C       -1.123956    2.352592    0.352407
H       -0.488809    3.223367    0.433375
C       -2.497250    2.291574    0.511844
H       -3.162060    3.112848    0.745761
N       -0.592108    1.127595    0.060292
S        0.266819   -1.572212   -0.505533
Ni       1.218947    0.535549   -0.263422
C        3.157624   -0.416442   -0.424900
C        3.386523   -0.969663    0.980275
H        4.118698   -0.200770   -0.893800
H        2.675451   -1.127288   -1.100517
H        2.434912   -1.247686    1.445532
H        3.826520   -0.188030    1.616424
C        4.320140   -2.192588    0.971659
H        3.888965   -3.012104    0.385334
H        5.296308   -1.945528    0.535717
H        4.490494   -2.562390    1.989822
C        3.104086    1.678164   -0.526958
C        1.914240    2.365674   -0.194622
H        3.445857    1.718608   -1.557687
H        3.906203    1.655821    0.204986
H        1.380350    2.901524   -0.976478
H        1.792933    2.751960    0.816079

36
Ni-D-t_178, G=-1166.879825 a.u., freq(imag)=i335.03
C       -2.831447   -1.871538   -0.507275
C       -1.690026   -1.084546   -0.381124
C       -1.806243    0.231486    0.067173
C       -3.069237    0.796539    0.419770
C       -4.211594   -0.014622    0.302026
C       -4.084390   -1.325756   -0.157062
H       -5.193677    0.372615    0.563898
H       -4.970993   -1.946856   -0.253539
C       -1.400289    2.279955    0.704392
H       -0.811976    3.160687    0.927192
N       -0.788213    1.131477    0.242258
C       -2.768363    2.132640    0.834322
H       -3.461806    2.883065    1.191354
H       -2.761891   -2.892780   -0.871444
S       -0.019728   -1.583813   -0.761824
C        0.364965   -2.684729    0.659944
H        1.422587   -2.954797    0.598573
H        0.160430   -2.170416    1.601006
H       -0.241372   -3.590107    0.588018
Ni       0.976602    0.639389   -0.299941
C        2.936089   -0.162769   -0.511016
C        3.304271   -0.464230    0.940284
H        3.834983    0.053294   -1.090080
H        2.477651   -1.010971   -1.026667
H        2.409358   -0.708143    1.527534
H        3.729206    0.435708    1.405846
C        4.318905   -1.614708    1.063006
H        3.922235   -2.546260    0.641148
H        5.246526   -1.380217    0.527214
H        4.574191   -1.803899    2.112208
C        2.677777    1.905967   -0.865475
C        1.499104    2.517374   -0.381094
H        2.845702    1.867807   -1.938791
H        3.584707    2.009550   -0.277775
H        0.785629    2.946094   -1.079684
H        1.499655    2.947036    0.618493

40
Ni-D-t_179, G=-883.557538 a.u., freq(imag)=i193.92
C        2.727557    0.434118   -0.329787
C        1.554967   -0.327178   -0.494077
C        0.923667   -1.014297    0.560042
C        1.537478   -0.898578    1.815764
C        2.708006   -0.142309    1.994004
C        3.316870    0.528273    0.938354
H        1.121770   -1.410340    2.674280
H        3.145587   -0.093582    2.985996
H        4.223043    1.104954    1.092801
C       -0.864839   -2.405430    1.543570
H       -1.805041   -2.887485    1.274460
H       -0.172193   -3.166545    1.921910
H       -1.057343   -1.665164    2.321556
C        2.057978    0.515240   -2.466674
H        1.866906    0.638901   -3.521844
N       -0.317911   -1.749518    0.325621
C       -0.174013   -2.782513   -0.749064
H        0.535813   -3.553477   -0.427162
H       -1.150310   -3.238527   -0.921906
H        0.177769   -2.322005   -1.669333
O        1.138078   -0.275964   -1.799474
C        3.027579    0.965970   -1.639116
H        3.863481    1.593651   -1.913800
Ni      -1.339780   -0.121192   -0.153497
C       -1.587807    1.825448   -0.363438
C       -1.397782    2.276609    1.081060
H       -2.196901    2.530083   -0.927297
H       -0.647115    1.700281   -0.939258
H       -0.840333    1.532456    1.669574
H       -2.377781    2.386741    1.560313
C       -0.634951    3.615796    1.144175
H        0.365316    3.524574    0.707250
H       -1.173772    4.400962    0.603388
H       -0.522508    3.936573    2.184720
C       -3.269784    0.531735   -0.780532
C       -3.099096   -0.847024   -0.497141
H       -3.316930    0.844846   -1.819642
H       -3.849229    1.141084   -0.092681
H       -3.011891   -1.551847   -1.322679
H       -3.498696   -1.253596    0.430888

34
Ni-D-t_180, G=-862.963873 a.u., freq(imag)=i300.05
C        3.283630    2.271872   -0.266943
C        1.916913    2.200145   -0.385319
C        1.058166    1.053451   -0.261757
C        4.269007    1.271643    0.008125
C        1.605825   -0.236798    0.019772
C        4.104157   -0.070867    0.233159
C        2.867014   -0.775501    0.239038
H        3.696711    3.268224   -0.406520
H        1.378758    3.118897   -0.602271
H        5.291154    1.638642    0.041229
H        4.995104   -0.662343    0.425671
C        1.327214   -2.415204    0.381600
H        0.707612   -3.292668    0.478028
C        2.656904   -2.185886    0.470868
H        3.419633   -2.923698    0.677819
O       -0.200223    1.146752   -0.396965
O        0.660023   -1.237911    0.106068
Ni      -1.250749   -0.559127   -0.225334
C       -3.001814    0.563274   -0.471720
C       -3.119649    1.250272    0.885309
H       -3.974714    0.496752   -0.956366
H       -2.350962    1.084381   -1.183865
H       -2.140619    1.342799    1.369001
H       -3.748899    0.647743    1.552798
C       -3.735323    2.653476    0.732638
H       -3.109256    3.293584    0.101636
H       -4.733109    2.603409    0.282458
H       -3.831850    3.134476    1.711555
C       -3.255810   -1.478302   -0.451273
C       -2.124076   -2.260667   -0.091823
H       -3.612451   -1.549160   -1.475065
H       -4.040630   -1.341986    0.287184
H       -1.676760   -2.902144   -0.852797
H       -2.040092   -2.617548    0.935994

32
Ni-D-t_181, G=-824.479852 a.u., freq(imag)=i333.70
C        1.877733   -2.174569    0.414055
C        3.143157   -1.693826    0.484228
C        3.089905   -0.264482    0.223148
C        1.747307   -0.000540    0.010988
C        3.971434    0.832456    0.135704
C        1.116393    1.209397   -0.280852
C        2.024215    2.285257   -0.361712
C        3.405147    2.076525   -0.155457
H        5.040473    0.722968    0.285879
H        1.442418   -3.153646    0.535771
H        4.020450   -2.289694    0.698619
H        4.063209    2.939349   -0.228919
O        0.979698   -1.151924    0.121505
O       -0.192223    1.210536   -0.438854
H        1.648082    3.279320   -0.585260
Ni      -0.931441   -0.582290   -0.224658
C       -2.813021    0.377172   -0.493886
C       -3.034686    1.069794    0.847695
H       -3.762298    0.211158   -1.004354
H       -2.192975    0.967263   -1.175121
H       -2.071413    1.313327    1.305572
H       -3.565033    0.397915    1.537706
C       -3.848202    2.364371    0.678853
H       -3.320707    3.073191    0.031113
H       -4.831165    2.165049    0.233728
H       -4.010537    2.850604    1.647832
C       -2.855239   -1.661030   -0.409139
C       -1.671355   -2.354505   -0.025566
H       -3.204831   -1.801678   -1.428775
H       -3.658569   -1.579099    0.318535
H       -1.174585   -2.985268   -0.763231
H       -1.558694   -2.671655    1.011760

32
Ni-D-t_182, G=-1209.235180 a.u., freq(imag)=i268.97
C        0.597379    2.208708   -0.605068
C        1.902934    2.545728   -0.552453
C        2.642118    1.345044   -0.217801
C        1.670305    0.348064   -0.093062
C        3.985503    0.993248   -0.013232
C        1.968883   -0.962576    0.217269
C        3.293161   -1.321895    0.421555
C        4.287800   -0.330517    0.302449
H        4.774988    1.732390   -0.099245
H       -0.303897    2.762103   -0.813047
H        2.305313    3.533340   -0.730679
H        5.321525   -0.618565    0.463233
O        0.410296    0.845640   -0.323394
H        3.557425   -2.344654    0.666942
Cl       0.611700   -2.092900    0.329636
Ni      -1.223067   -0.690192   -0.199105
C       -2.676644    0.722153   -0.425003
C       -2.674053    1.350056    0.966891
H       -3.644578    0.853921   -0.905163
H       -1.946340    1.130146   -1.140963
H       -1.690529    1.271350    1.447497
H       -3.377523    0.807714    1.610072
C       -3.091165    2.833331    0.908277
H       -2.402099    3.427659    0.297546
H       -4.095311    2.944356    0.485424
H       -3.098462    3.261941    1.915312
C       -3.331022   -1.279725   -0.548581
C       -2.368379   -2.255230   -0.203123
H       -3.639832   -1.204244   -1.587263
H       -4.095113   -1.023762    0.179323
H       -1.971355   -2.902957   -0.984461
H       -2.370548   -2.669520    0.805056

32
Ni-D-t_183, G=-848.867625 a.u., freq(imag)=i287.61
C        0.786485    2.224475   -0.571790
C        2.120235    2.421668   -0.484980
C        2.725948    1.144626   -0.156079
C        1.648905    0.262845   -0.072741
C        4.014081    0.630593    0.074568
C        1.795367   -1.072523    0.219320
C        3.045826   -1.603418    0.449306
C        4.150576   -0.725428    0.371661
H        4.888696    1.270148    0.023063
H       -0.049408    2.869935   -0.789895
H        2.625345    3.365473   -0.637208
H        5.140037   -1.132657    0.551076
O        0.451828    0.884007   -0.318483
H        3.172011   -2.655249    0.680423
F        0.617634   -1.816976    0.259665
Ni      -1.116672   -0.752676   -0.174107
C       -2.700158    0.500578   -0.441889
C       -2.736029    1.198250    0.916905
H       -3.667125    0.568182   -0.938278
H       -1.983842    0.917127   -1.171341
H       -1.761846    1.155822    1.421452
H       -3.446914    0.680213    1.571531
C       -3.162609    2.671302    0.768998
H       -2.463294    3.235108    0.140903
H       -4.157620    2.751481    0.318356
H       -3.195688    3.154776    1.750248
C       -3.188396   -1.497456   -0.450050
C       -2.126711   -2.366461   -0.080763
H       -3.530590   -1.522815   -1.481115
H       -3.965996   -1.292857    0.280847
H       -1.689725   -3.019913   -0.836926
H       -2.061661   -2.723401    0.947929

36
Ni-D-t_184, G=-864.134789 a.u., freq(imag)=i251.82
C        0.524386    2.423368   -0.458763
C        1.842739    2.718490   -0.467186
C        2.562708    1.485665   -0.212578
C        1.569611    0.521497   -0.065273
C        3.901594    1.074398   -0.090449
C        1.794167   -0.818247    0.191415
C        3.117952   -1.226083    0.310723
C        4.149344   -0.270321    0.167792
H        4.719800    1.778733   -0.194409
H       -0.369526    3.010712   -0.594919
H        2.264173    3.700237   -0.633239
H        5.174757   -0.612045    0.264909
O        0.313917    1.059668   -0.209916
O        0.644751   -1.598599    0.301897
H        3.376229   -2.259317    0.508826
C        0.844209   -2.962103    0.745639
H        1.387260   -3.523814   -0.018999
H        1.398828   -2.955689    1.687082
H       -0.141179   -3.391751    0.898851
Ni      -1.105723   -0.639760   -0.220636
C       -2.652960    0.674487   -0.454351
C       -2.815428    1.142983    0.989043
H       -3.597439    0.744847   -0.990788
H       -1.931056    1.235326   -1.062388
H       -1.868522    1.091948    1.541952
H       -3.517222    0.480023    1.509884
C       -3.350986    2.588027    1.046057
H       -2.663439    3.293961    0.566593
H       -4.321440    2.670067    0.545032
H       -3.479185    2.901595    2.086880
C       -3.092406   -1.379045   -0.870766
C       -2.092779   -2.284639   -0.462855
H       -3.261615   -1.218841   -1.931819
H       -3.965631   -1.249703   -0.239145
H       -1.526118   -2.829047   -1.218154
H       -2.200671   -2.773379    0.505142

38
Ni-D-t_185, G=-1168.941364 a.u., freq(imag)=i345.64
C       -3.903101    1.813017    0.286776
C       -2.540801    1.975937    0.300997
C       -1.485223    1.034445    0.039847
C       -4.711498    0.666300   -0.006476
C       -1.790592   -0.347673   -0.147636
C       -4.306763   -0.608490   -0.280541
C       -2.958479   -1.083844   -0.315978
H       -4.471017    2.712194    0.514259
H       -2.203219    2.983290    0.526148
H       -5.783493    0.843825   -0.000367
H       -5.075154   -1.353098   -0.470511
C       -1.209466   -2.490688   -0.453112
H       -0.478673   -3.276942   -0.536729
C       -2.555389   -2.452885   -0.521989
H       -3.211372   -3.294607   -0.695474
O       -0.707968   -1.220279   -0.216272
P        0.197203    1.453788   -0.130425
C        0.434470    3.168655    0.536688
H        1.508788    3.378123    0.538183
H       -0.042822    3.917176   -0.103204
H        0.063853    3.272252    1.561509
Ni       1.274874   -0.616002    0.235575
C        3.252351    0.186965    0.475299
C        3.658816    0.451264   -0.970596
H        4.133032    0.033975    1.097894
H        2.705658    0.999922    0.959602
H        2.783240    0.624733   -1.606241
H        4.166785   -0.432653   -1.377054
C        4.604123    1.663885   -1.063091
H        4.119691    2.578997   -0.703487
H        5.511849    1.507665   -0.469600
H        4.905404    1.831847   -2.102194
C        3.043870   -1.811949    0.970941
C        1.839371   -2.441336    0.575758
H        3.228564   -1.683650    2.033900
H        3.933975   -1.996335    0.377360
H        1.153742   -2.789216    1.348715
H        1.830267   -2.995643   -0.363572

40
Ni-D-t_186, G=-1170.180672 a.u., freq(imag)=i356.76
C        3.180751    0.912535   -0.361713
C        1.932532    0.329322   -0.130968
C        1.689714   -1.020946    0.071264
C        2.824630   -1.844425    0.036338
C        4.101767   -1.302826   -0.190218
C        4.297729    0.064822   -0.390818
H        2.723654   -2.915638    0.184975
H        4.958028   -1.969617   -0.210057
H        5.293517    0.459548   -0.565849
C       -0.124998   -2.346223    1.944530
H       -1.154130   -2.659112    2.151355
H        0.512963   -3.235598    1.933678
H        0.202745   -1.681514    2.748778
C        1.602807    2.518460   -0.376655
H        0.968471    3.387714   -0.417382
C       -0.435428   -2.769591   -0.906837
H        0.218714   -3.636612   -0.770636
H       -1.474366   -3.095713   -0.793831
H       -0.301618   -2.378135   -1.919123
O        0.942060    1.303423   -0.134630
C        2.930722    2.330557   -0.517253
H        3.656540    3.107658   -0.713255
P       -0.060450   -1.450943    0.330289
Ni      -1.018825    0.747612    0.257092
C       -3.066985    0.068178    0.351517
C       -3.315253   -0.247905   -1.120428
H       -4.005110    0.313262    0.847689
H       -2.656474   -0.757209    0.936735
H       -2.385306   -0.526443   -1.631809
H       -3.684541    0.650417   -1.630990
C       -4.346803   -1.379571   -1.283459
H       -4.004903   -2.308737   -0.812520
H       -5.306048   -1.108886   -0.828611
H       -4.523824   -1.585993   -2.344029
C       -2.784137    2.071345    0.775643
C       -1.519236    2.613683    0.447655
H       -3.061197    2.008783    1.824468
H       -3.611592    2.274739    0.103005
H       -0.873169    2.962237    1.253725
H       -1.401869    3.113997   -0.513772

34
Ni-D-t_187, G=-1185.924303 a.u., freq(imag)=i327.48
C       -3.776720   -2.016350   -0.155801
C       -2.412141   -2.120615   -0.310852
C       -1.389186   -1.121621   -0.231407
C       -4.601925   -0.892521    0.134517
C       -1.714095    0.230809    0.040566
C       -4.225456    0.411145    0.336086
C       -2.902345    0.927082    0.293221
H       -4.317252   -2.952590   -0.272817
H       -2.033028   -3.115234   -0.528726
H       -5.665520   -1.103403    0.204849
H       -5.008822    1.133174    0.550337
C       -1.187871    2.375320    0.380856
H       -0.474816    3.179342    0.455167
C       -2.529120    2.301587    0.508869
H       -3.198100    3.120905    0.732576
O       -0.662055    1.129944    0.093645
S        0.237591   -1.571102   -0.465660
Ni       1.298102    0.518505   -0.256828
C        3.228187   -0.399492   -0.419030
C        3.415555   -0.967358    0.984453
H        4.196035   -0.206797   -0.879881
H        2.712404   -1.057275   -1.124449
H        2.453242   -1.183938    1.461754
H        3.917693   -0.223742    1.616681
C        4.260523   -2.254727    0.944095
H        3.768684   -3.036035    0.354472
H        5.247641   -2.069139    0.506000
H        4.408991   -2.641524    1.957608
C        3.209733    1.667944   -0.546937
C        1.997783    2.322078   -0.214689
H        3.543750    1.709211   -1.579824
H        4.009877    1.672931    0.186905
H        1.464489    2.851479   -1.005533
H        1.885313    2.722883    0.793766

32
Ni-D-t_188, G=-1147.470249 a.u., freq(imag)=i266.31
C        0.534104    2.180120   -0.585965
C        1.833947    2.547948   -0.518928
C        2.597268    1.360598   -0.195245
C        1.655493    0.336219   -0.089913
C        3.947987    1.036070    0.016836
C        1.903079   -0.996801    0.206908
C        3.260623   -1.290455    0.413430
C        4.248438   -0.292156    0.318332
H        4.728348    1.787530   -0.051567
H       -0.374477    2.721959   -0.792686
H        2.211542    3.548706   -0.680194
H        5.284551   -0.573999    0.487392
O        0.379341    0.822063   -0.328301
H        3.548012   -2.310409    0.650889
S        0.560840   -2.134412    0.296876
Ni      -1.145221   -0.732320   -0.196385
C       -2.593620    0.725131   -0.448764
C       -2.643162    1.400978    0.920684
H       -3.565564    0.801798   -0.937041
H       -1.884693    1.178045   -1.154982
H       -1.656483    1.395692    1.399028
H       -3.303355    0.824538    1.583091
C       -3.162299    2.848691    0.845183
H       -2.513413    3.478050    0.223926
H       -4.169509    2.885091    0.413129
H       -3.206196    3.300531    1.842843
C       -3.208666   -1.339979   -0.482629
C       -2.273293   -2.335047   -0.124144
H       -3.534762   -1.283942   -1.517356
H       -3.956350   -1.037884    0.244990
H       -1.893228   -3.010379   -0.885726
H       -2.255779   -2.714196    0.894728

36
Ni-D-t_189, G=-1187.129835 a.u., freq(imag)=i204.00
C        0.534464    2.439329   -0.260498
C        1.841103    2.774589   -0.314141
C        2.597751    1.543446   -0.218074
C        1.640122    0.531166   -0.104243
C        3.951113    1.171666   -0.218423
C        1.931369   -0.818392    0.009293
C        3.282253   -1.175840   -0.006304
C        4.272236   -0.182005   -0.113475
H        4.734279    1.917938   -0.305291
H       -0.378218    3.012131   -0.288829
H        2.230201    3.778845   -0.409636
H        5.314643   -0.483789   -0.120908
O        0.367877    1.053832   -0.130908
H        3.567040   -2.221276    0.060284
S        0.571381   -1.970826    0.125482
C        0.445608   -2.219597    1.948593
H       -0.416874   -2.866715    2.125041
H        1.351551   -2.721870    2.292775
H        0.317033   -1.266568    2.463675
Ni      -1.223441   -0.566628   -0.354666
C       -2.629429    0.881751   -0.506405
C       -2.773048    1.282758    0.958840
H       -3.569435    1.017803   -1.037121
H       -1.875263    1.435669   -1.083118
H       -1.825468    1.176692    1.503667
H       -3.491761    0.615088    1.450211
C       -3.271406    2.736490    1.098460
H       -2.574966    3.451716    0.646093
H       -4.244754    2.866051    0.613634
H       -3.381001    2.999355    2.155471
C       -3.216512   -1.179327   -1.043723
C       -2.274895   -2.182627   -0.766131
H       -3.400620   -0.897717   -2.075941
H       -4.046723   -1.028579   -0.361316
H       -1.749780   -2.666915   -1.586936
H       -2.373042   -2.770134    0.145849

38
Ni-D-t_190, G=-878.575323 a.u., freq(imag)=i48.87
C        3.039223    1.269113    0.356439
C        3.669940    0.092058    0.569122
C        1.506995   -0.416920    0.103824
H        4.698222   -0.115541    0.821734
N        2.727122   -0.921583    0.416710
N        1.717121    0.939381    0.076670
C        3.075773   -2.329995    0.628825
H        3.102265   -2.871922   -0.318398
H        4.064773   -2.370997    1.086659
H        2.359301   -2.793745    1.307256
H        3.410846    2.279300    0.396886
C        0.627194    1.811511   -0.105657
C        0.785907    3.193542   -0.181518
N       -0.564691    1.189159   -0.171372
C       -0.355607    3.980811   -0.300367
H        1.769670    3.645353   -0.150207
C       -1.655465    1.971194   -0.271295
C       -1.602267    3.358893   -0.332760
H       -0.268079    5.060895   -0.360788
H       -2.611063    1.464021   -0.295065
H       -2.520830    3.929769   -0.407541
Ni      -0.363328   -0.918020   -0.311646
C       -2.395599   -1.107753   -0.355430
C       -2.722093   -0.983736    1.133495
H       -3.011223   -1.893542   -0.789056
H       -2.601206   -0.220679   -0.958387
H       -2.149861   -0.177532    1.609952
H       -2.426620   -1.909329    1.646468
C       -4.226496   -0.746840    1.378754
H       -4.566880    0.187388    0.916294
H       -4.826925   -1.562027    0.960303
H       -4.438393   -0.686866    2.451819
C       -1.022150   -2.828823   -1.196705
C        0.329645   -2.742817   -0.916076
H       -1.401301   -2.623820   -2.192615
H       -1.655846   -3.435910   -0.561468
H        1.040923   -2.493324   -1.699002
H        0.718540   -3.277072   -0.056729

40
Ni-D-t_191, G=-954.788868 a.u., freq(imag)=i77.05
C        2.925665   -0.617346    0.243168
C        2.886531   -1.978575    0.388322
C        0.725571   -1.315522    0.047171
H        3.678208   -2.689004    0.566343
N        1.558518   -2.371001    0.269515
N        1.588577   -0.258174    0.040933
C        1.166077   -3.777987    0.401141
H        0.761290   -4.153908   -0.539724
H        2.051433   -4.358508    0.661295
H        0.427222   -3.889497    1.195630
C        1.170878    1.048747   -0.115834
C        2.139130    2.069830   -0.096728
N       -0.151536    1.210348   -0.261749
C        1.648610    3.377251   -0.252047
C       -0.580630    2.476422   -0.398115
C        0.281362    3.576073   -0.401129
H        2.336304    4.217891   -0.249669
H       -1.648998    2.619847   -0.502210
H       -0.129800    4.572706   -0.516306
C        3.532966    1.713202    0.086239
H        4.269908    2.509779    0.092297
C        3.915703    0.419468    0.254489
H        4.956264    0.151433    0.399252
Ni      -1.145884   -0.694242   -0.280267
C       -2.932518    0.306857   -0.387365
C       -3.165969    0.761245    1.053055
H       -3.879933   -0.002240   -0.825839
H       -2.546269    1.073825   -1.064018
H       -2.239452    1.118821    1.519254
H       -3.492872   -0.097734    1.654882
C       -4.240385    1.862752    1.148988
H       -3.947350    2.762296    0.594124
H       -5.195840    1.518026    0.738288
H       -4.406068    2.152341    2.192384
C       -2.867462   -1.985116   -0.769003
C       -1.678402   -2.640109   -0.493261
H       -3.174039   -1.818010   -1.796148
H       -3.658869   -1.975381   -0.028515
H       -1.062069   -3.003891   -1.310082
H       -1.545994   -3.121387    0.470804

36
Ni-D-t_192, G=-840.049439 a.u., freq(imag)=i252.58
C        3.086054    1.337378    0.329532
C        0.664723    1.904061   -0.089092
C        0.545373    3.283543   -0.121397
C        3.723306    0.141103    0.447573
C        1.531293   -0.301177    0.049955
H        4.759716   -0.090734    0.637325
N        2.766262   -0.849310    0.276503
N        1.760993    1.041051    0.090252
C        3.091493   -2.267258    0.354508
H        2.902941   -2.765864   -0.598744
H        4.151417   -2.364735    0.597461
H        2.506628   -2.755080    1.136828
C       -1.446817    2.261795   -0.425028
H       -2.494578    2.040686   -0.577197
C       -0.839479    3.509413   -0.340998
H       -1.332255    4.469918   -0.424117
H        3.451878    2.349252    0.396593
H        1.328815    4.021910   -0.008451
N       -0.519140    1.262581   -0.268835
Ni      -0.365460   -0.718872   -0.285518
C       -2.492085   -0.794931   -0.444033
C       -2.968246   -0.516400    0.980139
H       -3.187765   -1.477887   -0.933882
H       -2.452520    0.089813   -1.079125
H       -2.346577    0.254881    1.445165
H       -2.851946   -1.422872    1.593126
C       -4.443571   -0.079244    1.028848
H       -4.599486    0.849586    0.467526
H       -5.100146   -0.844242    0.595320
H       -4.768513    0.096925    2.061539
C       -1.344056   -2.636075   -0.675767
C        0.028888   -2.661883   -0.384413
H       -1.661308   -2.745975   -1.708390
H       -2.042706   -3.028716    0.056106
H        0.737580   -2.794301   -1.197648
H        0.353668   -3.016344    0.590663

38
Ni-D-t_193, G=-916.255708 a.u., freq(imag)=i288.42
C       -3.003805    0.042949    0.229419
C       -0.993520   -1.231859   -0.133977
C       -1.660746   -2.453276   -0.146042
C       -3.079639   -2.400021    0.044601
C       -3.734765   -1.195211    0.228330
C       -3.206775    1.407907    0.365839
C       -0.954236    1.126736    0.045949
H       -3.667733   -3.314666    0.047410
H       -4.809325   -1.168056    0.371596
H       -4.105545    1.979424    0.533095
N       -1.960947    2.027438    0.254807
N       -1.629637   -0.046117    0.041840
C       -1.796696    3.473682    0.309279
H       -1.664285    3.890212   -0.694449
H       -2.687084    3.914739    0.761912
H       -0.928842    3.726858    0.919331
C        0.579667   -2.623841   -0.460601
H        1.589399   -2.980130   -0.623157
C       -0.582446   -3.381767   -0.367605
H       -0.645523   -4.459374   -0.447666
N        0.324534   -1.261500   -0.312691
Ni       0.982067    0.698050   -0.267012
C        2.955885   -0.088098   -0.440113
C        3.263574   -0.582118    0.970929
H        3.874430    0.242938   -0.926411
H        2.531020   -0.856439   -1.088486
H        2.361498   -0.993394    1.435258
H        3.581780    0.262651    1.599537
C        4.372718   -1.649645    0.983012
H        4.078371   -2.532158    0.402880
H        5.303509   -1.261806    0.550448
H        4.589066   -1.979992    2.006100
C        2.663372    2.046842   -0.591003
C        1.414474    2.619586   -0.276592
H        2.999675    2.072912   -1.623390
H        3.461069    2.101905    0.143144
H        0.824438    3.074610   -1.067987
H        1.256180    3.024443    0.720943

35
Ni-D-t_194, G=-822.856425 a.u., freq(imag)=i300.31
C        2.141749   -0.104014    0.153241
C        3.470419   -0.481930    0.400534
C        3.468285   -1.882773    0.484751
C        2.143722   -2.294530    0.285023
N        1.338880   -1.223736    0.084139
H        4.322867    0.177426    0.506766
H        4.317244   -2.528856    0.668869
H        1.754621   -3.304008    0.280464
C        1.501093    1.158830   -0.022460
C        2.174483    2.400322    0.010565
N        0.148007    1.103637   -0.230994
C        1.466714    3.573512   -0.165745
H        3.246533    2.410578    0.175195
C       -0.516980    2.259375   -0.398048
C        0.081138    3.510329   -0.375575
H        1.978957    4.531708   -0.141635
H       -1.587560    2.179173   -0.555663
H       -0.518039    4.403200   -0.516868
Ni      -0.512751   -0.877317   -0.245493
C       -2.529504   -0.281482   -0.454456
C       -2.897002    0.224278    0.941732
H       -3.430868   -0.649201   -0.946610
H       -2.146621    0.485032   -1.134600
H       -2.041914    0.715924    1.418704
H       -3.142990   -0.635388    1.581113
C       -4.099810    1.184546    0.930729
H       -3.891848    2.083242    0.337151
H       -4.986028    0.702919    0.499443
H       -4.354158    1.508596    1.946850
C       -2.129675   -2.354986   -0.585195
C       -0.835510   -2.811259   -0.273074
H       -2.463051   -2.419530   -1.617229
H       -2.920812   -2.481188    0.148469
H       -0.198362   -3.191115   -1.067202
H       -0.623909   -3.184236    0.726442

35
Ni-D-t_195, G=-843.105841 a.u., freq(imag)=i159.44
C       -0.834145    2.632513   -0.527916
C        0.117597    3.596865   -0.620419
C        1.377556    2.955956   -0.410329
C        1.119190    1.629840   -0.200959
O       -0.243457    1.415246   -0.270124
H       -1.909372    2.635877   -0.602150
H       -0.053924    4.646106   -0.814196
H        2.349162    3.429034   -0.422023
C        1.918220    0.457668    0.083314
C        3.291970    0.566161    0.341982
N        1.275054   -0.742998    0.109627
C        4.022458   -0.572982    0.647914
H        3.766839    1.540315    0.312050
C        2.000094   -1.837080    0.428343
C        3.359970   -1.801324    0.702180
H        5.086467   -0.504573    0.851267
H        1.465504   -2.776280    0.461201
H        3.881745   -2.718454    0.951408
Ni      -0.682876   -0.767650   -0.301344
C       -2.651970   -0.345491   -0.238122
C       -2.749515   -0.186055    1.277000
H       -3.569899   -0.770723   -0.637746
H       -2.474707    0.577813   -0.800868
H       -1.808879    0.179629    1.714296
H       -2.946452   -1.163855    1.733158
C       -3.878768    0.792251    1.665220
H       -3.694575    1.796620    1.267775
H       -4.845634    0.448715    1.282838
H       -3.952485    0.871122    2.754623
C       -2.016234   -2.289693   -1.159042
C       -0.678326   -2.631395   -0.936555
H       -2.348739   -1.982486   -2.146369
H       -2.778873   -2.726191   -0.523371
H        0.035325   -2.615076   -1.758350
H       -0.447287   -3.297788   -0.107969

37
Ni-D-t_196, G=-919.301699 a.u., freq(imag)=i207.10
C        3.964921    1.078491   -0.046705
C        2.644843    1.509241   -0.250387
C        1.450904    0.747640   -0.175685
C        4.418181   -0.195885    0.280775
C        1.245733   -0.604715    0.106243
C        3.678293   -1.366950    0.486583
C        2.299422   -1.572212    0.415320
H        4.728138    1.845047   -0.158512
H        5.494089   -0.297107    0.392555
H        4.261782   -2.250651    0.737078
O        0.384071    1.554177   -0.436043
N        0.038427   -1.221618    0.141655
C        0.277130   -2.544034    0.454432
H       -0.550689   -3.236525    0.532411
C        0.874625    2.819985   -0.681003
C        2.219731    2.850072   -0.583485
H        2.860434    3.708824   -0.725890
H        0.128385    3.566230   -0.907141
C        1.617337   -2.800747    0.631906
H        2.070176   -3.749288    0.884940
Ni      -1.676883   -0.474974   -0.183897
C       -3.370808    0.631041   -0.044817
C       -2.995821    0.469252    1.438835
H       -4.453600    0.598823   -0.142612
H       -3.006291    1.573864   -0.465411
H       -1.914520    0.221289    1.610086
H       -3.564091   -0.353173    1.884024
C       -3.236434    1.778335    2.217259
H       -2.628551    2.595366    1.815149
H       -4.288818    2.072243    2.157008
H       -2.979722    1.646111    3.272705
C       -3.307350   -0.636620   -1.571026
C       -2.025621   -1.216858   -1.891857
H       -3.665462    0.157758   -2.221883
H       -4.091391   -1.322248   -1.258194
H       -1.409988   -0.738022   -2.652440
H       -1.909246   -2.297583   -1.826312

33
Ni-D-t_197, G=-804.587127 a.u., freq(imag)=i246.45
C       -0.567890    2.540986   -0.483011
C        0.374722    3.511846   -0.402344
C        1.630999    2.873200   -0.138851
C        1.393391    1.526230   -0.070093
O        0.033845    1.306061   -0.279962
H       -1.630342    2.531474   -0.657816
H        0.199397    4.572996   -0.517099
H        2.592404    3.350685   -0.018596
C        2.133411    0.323662    0.149606
C        3.483488    0.097941    0.425253
N        1.450025   -0.879474    0.104083
C        3.630819   -1.298355    0.553040
H        4.252879    0.853463    0.522657
C        2.370108   -1.855690    0.350531
H        4.542581   -1.840506    0.769549
H        2.089561   -2.899993    0.372721
Ni      -0.421930   -0.822555   -0.249126
C       -2.415990   -0.355758   -0.434795
C       -2.778937    0.110350    0.975280
H       -3.293642   -0.784533   -0.919193
H       -2.084617    0.446465   -1.107305
H       -1.929595    0.609905    1.456109
H       -3.009781   -0.765889    1.596618
C       -3.992578    1.057707    0.985732
H       -3.793803    1.971009    0.412463
H       -4.874401    0.575471    0.547020
H       -4.245117    1.356721    2.009493
C       -1.841024   -2.425404   -0.616878
C       -0.510814   -2.764677   -0.300857
H       -2.164563   -2.486820   -1.652093
H       -2.621208   -2.620563    0.112989
H        0.174038   -3.056753   -1.092498
H       -0.268932   -3.125986    0.695960

23
Ni-E-c_031, G=-1003.468694 a.u.
C       -3.243153    0.939681    0.289519
H       -4.074884    1.627915    0.367923
C       -3.315984   -0.339592    0.615649
H       -4.168044   -0.887262    0.994366
F       -2.200843   -1.151313    0.483717
Cl      -1.755124    1.641694   -0.312030
Ni      -0.482657   -0.384373   -0.205087
C        0.629777   -1.913654   -0.173571
C        1.594133   -0.910760   -0.650772
H        0.245364   -2.649779   -0.881683
H        0.729611   -2.277772    0.851038
H        0.984850    0.134374   -0.769320
H        1.873306   -1.041333   -1.702277
C        2.773388   -0.523290    0.252373
H        2.420294   -0.417229    1.286176
H        3.465339   -1.375628    0.242623
C        3.506564    0.747663   -0.194232
H        2.805152    1.595786   -0.179847
H        3.832255    0.631963   -1.236881
C        4.715635    1.069068    0.689940
H        5.452171    0.258047    0.664149
H        5.213858    1.981879    0.349761
H        4.417675    1.219803    1.734041

23
Ni-E-c_032, G=-941.720822 a.u.
C       -3.038345    1.098263    0.264696
H       -3.845445    1.821140    0.363058
C       -3.295310   -0.151237    0.637718
H       -4.174150   -0.632528    1.037589
F       -2.243843   -1.102989    0.510973
S       -1.503252    1.663520   -0.371145
Ni      -0.560637   -0.389075   -0.199486
C        0.530375   -1.971430   -0.159581
C        1.480799   -0.961675   -0.650493
H        0.176019   -2.725098   -0.863424
H        0.670422   -2.341334    0.857488
H        0.884260    0.095902   -0.792561
H        1.778960   -1.103694   -1.695420
C        2.657411   -0.563111    0.249755
H        2.294059   -0.448187    1.279170
H        3.363212   -1.404920    0.257643
C        3.380761    0.714646   -0.192563
H        2.668662    1.551711   -0.190696
H        3.720183    0.599247   -1.231752
C        4.576398    1.059140    0.701273
H        5.322936    0.255459    0.694515
H        5.070764    1.976588    0.364047
H        4.262047    1.212824    1.740675

27
Ni-E-c_033, G=-981.366848 a.u.
C        3.079673    0.390906   -0.743403
H        3.975278    0.921123   -1.052784
C        3.066738   -0.933411   -0.734571
H        3.846979   -1.634643   -0.998802
F        1.915704   -1.609918   -0.343929
S        1.617522    1.342991   -0.375144
C        2.126512    2.229128    1.158005
H        1.268822    2.836763    1.455973
H        2.388565    1.525816    1.948945
H        2.967461    2.884514    0.922983
Ni       0.325312   -0.509042    0.193329
C       -0.877893   -1.922180    0.627967
C       -1.747414   -0.763602    0.846421
H       -0.499083   -2.464606    1.495455
H       -1.052813   -2.539971   -0.254905
H       -1.059285    0.237994    0.659399
H       -1.980918   -0.580864    1.901211
C       -2.939799   -0.534828   -0.091750
H       -2.632394   -0.738044   -1.125598
H       -3.689851   -1.293697    0.167012
C       -3.559219    0.864218    0.013869
H       -2.801743    1.617813   -0.250125
H       -3.841031    1.058956    1.057748
C       -4.784766    1.034054   -0.889554
H       -5.573904    0.321238   -0.624736
H       -5.201329    2.041592   -0.795846
H       -4.528174    0.874890   -1.943365

27
Ni-E-c_034, G=-613.332278 a.u.
C        2.951798    0.959827   -0.318657
H        3.734082    1.710455   -0.439071
C        3.196897   -0.472861   -0.614261
H        4.171930   -0.827100   -0.965924
N        1.760069    1.223062    0.082967
O        2.269327   -1.273635   -0.455028
C        1.377993    2.589830    0.412605
H        0.524581    2.869377   -0.214530
H        1.041505    2.610665    1.454888
H        2.196550    3.301892    0.269721
Ni       0.641171   -0.445982    0.170978
C       -0.485773   -1.962246    0.294627
C       -1.435182   -0.912881    0.705767
H       -0.102768   -2.645493    1.053767
H       -0.619962   -2.418792   -0.687646
H       -0.826765    0.137100    0.714014
H       -1.696127   -0.953667    1.768940
C       -2.639575   -0.611372   -0.197532
H       -2.311340   -0.589898   -1.244926
H       -3.324488   -1.463903   -0.103285
C       -3.375843    0.686744    0.155223
H       -2.682108    1.536266    0.057456
H       -3.680307    0.656809    1.210329
C       -4.604617    0.926900   -0.727673
H       -5.333183    0.115402   -0.620314
H       -5.105166    1.861189   -0.455240
H       -4.328505    0.991208   -1.786698

31
Ni-E-c_035, G=-919.352333 a.u.
C        2.999592    0.889047   -0.302384
H        3.937411    1.423889   -0.423186
C        3.002495   -0.560418   -0.440256
H        3.936727   -1.056452   -0.712825
N        1.936469   -1.273374   -0.259709
C        1.623849    3.395517    0.201802
H        0.936056    3.882699   -0.497420
H        1.322956    3.672284    1.218450
H        2.642912    3.743699    0.015572
C        2.022215   -2.721730   -0.452816
H        1.735954   -3.229702    0.472194
H        1.322130   -3.022662   -1.237834
H        3.034471   -3.028302   -0.735945
P        1.502395    1.574223    0.008973
Ni       0.285576   -0.379817    0.226688
C       -0.858991   -1.863114    0.574043
C       -1.799138   -0.748326    0.821368
H       -0.508190   -2.434020    1.434120
H       -1.023527   -2.465073   -0.320907
H       -1.206133    0.282266    0.677320
H       -2.066680   -0.643253    1.878627
C       -3.007618   -0.597307   -0.116557
H       -2.673982   -0.706083   -1.157025
H       -3.678216   -1.442090    0.086299
C       -3.768759    0.722302    0.058820
H       -3.089883    1.564036   -0.145985
H       -4.080646    0.824647    1.107263
C       -4.995466    0.821616   -0.853720
H       -5.709492    0.016520   -0.646068
H       -5.515820    1.773307   -0.707580
H       -4.712441    0.753927   -1.910780

27
Ni-E-c_036, G=-936.305969 a.u.
C        3.275479    0.065698   -0.535390
H        4.319275    0.002094   -0.838782
C        2.692410    1.372138   -0.256426
H        3.308075    2.268071   -0.354699
N        1.454120    1.432138    0.102634
C        0.852426    2.729256    0.389243
H       -0.013631    2.865048   -0.268109
H        0.485388    2.722488    1.421784
H        1.554250    3.557850    0.252190
S        2.375068   -1.305391   -0.395327
Ni       0.501668   -0.312836    0.230682
C       -0.567848   -1.869960    0.416411
C       -1.587845   -0.844576    0.758121
H       -0.200901   -2.509376    1.221086
H       -0.689296   -2.396500   -0.532512
H       -1.064114    0.222024    0.745803
H       -1.885893   -0.881340    1.811862
C       -2.783037   -0.680006   -0.194146
H       -2.419901   -0.649877   -1.230105
H       -3.392868   -1.588075   -0.104719
C       -3.644221    0.553913    0.100246
H       -3.025432    1.459889    0.007297
H       -3.984213    0.518745    1.144272
C       -4.855728    0.664878   -0.831014
H       -5.512627   -0.206502   -0.730542
H       -5.447392    1.555708   -0.598503
H       -4.547180    0.732381   -1.880896

27
Ni-E-c_037, G=-998.501955 a.u.
C        3.308438    0.379957   -0.527904
H        4.302049    0.311897   -0.937397
C        2.529924    1.458809   -0.268363
H        3.012433    2.436610   -0.364160
N        1.227406    1.414246    0.080227
C        0.606057    2.656577    0.505667
H       -0.443280    2.690362    0.186496
H        0.620011    2.789788    1.600459
H        1.107548    3.531618    0.064994
Cl       2.469585   -1.201219   -0.362461
Ni       0.482327   -0.345823    0.222581
C       -0.555062   -1.950785    0.374213
C       -1.561703   -0.924232    0.737388
H       -0.215220   -2.614689    1.170254
H       -0.704548   -2.462451   -0.578612
H       -1.030450    0.149474    0.744876
H       -1.870902   -0.968987    1.788187
C       -2.756270   -0.725393   -0.205799
H       -2.390945   -0.693233   -1.240662
H       -3.392087   -1.617780   -0.126602
C       -3.589113    0.527452    0.090742
H       -2.947961    1.416698    0.005701
H       -3.934528    0.496079    1.133944
C       -4.794534    0.676802   -0.843123
H       -5.472579   -0.180949   -0.755794
H       -5.368340    1.580409   -0.609707
H       -4.477559    0.744084   -1.890936

27
Ni-E-c_038, G=-638.124553 a.u.
C        3.318654   -0.180125   -0.573268
H        4.205500   -0.544014   -1.061743
C        2.808898    1.047010   -0.341223
H        3.477291    1.904902   -0.452827
N        1.516809    1.239820    0.017358
C        1.141540    2.545866    0.518892
H        0.082252    2.741437    0.311972
H        1.287419    2.653860    1.608324
H        1.721393    3.346962    0.033485
F        2.342165   -1.231115   -0.406517
Ni       0.640606   -0.452297    0.161552
C       -0.463017   -2.010584    0.285338
C       -1.404619   -0.952071    0.705552
H       -0.123457   -2.711794    1.049018
H       -0.650394   -2.479735   -0.682697
H       -0.810241    0.104145    0.729780
H       -1.685055   -1.002657    1.764093
C       -2.607093   -0.648615   -0.197774
H       -2.268789   -0.620355   -1.241810
H       -3.300590   -1.496818   -0.116626
C       -3.342101    0.652580    0.146030
H       -2.643167    1.496827    0.058119
H       -3.659887    0.624125    1.198072
C       -4.559518    0.903563   -0.749674
H       -5.293287    0.093401   -0.658219
H       -5.062026    1.840044   -0.483694
H       -4.267539    0.969550   -1.804800

35
Ni-E-c_039, G=-672.816424 a.u.
C        2.983995   -0.070230   -0.517727
H        4.003284   -0.346655   -0.802839
C        2.665050    1.237383   -0.341363
H        3.333653    2.077144   -0.505122
N        2.071098   -1.060005   -0.374021
N        1.285500    1.518859    0.046472
C        2.490419   -2.441722   -0.400984
H        1.777209   -3.056132   -0.964330
H        3.472029   -2.540710   -0.889500
H        2.577857   -2.884850    0.605482
C        0.606971    2.338679   -0.985214
H       -0.433063    2.530634   -0.696192
H        1.117735    3.305262   -1.115306
H        0.626621    1.799261   -1.934107
C        1.238987    2.217958    1.352866
H        1.772508    3.179527    1.300662
H        0.200103    2.411159    1.645100
H        1.718302    1.590730    2.107034
Ni       0.452237   -0.362764    0.189887
C       -0.597740   -1.906874    0.456862
C       -1.627674   -0.867862    0.793680
H       -0.264959   -2.539759    1.281922
H       -0.788585   -2.481411   -0.452996
H       -1.134522    0.191962    0.707643
H       -1.910059   -0.873585    1.853671
C       -2.864406   -0.786969   -0.112626
H       -2.537789   -0.799956   -1.161317
H       -3.452124   -1.702613    0.039770
C       -3.750282    0.439292    0.138786
H       -3.157695    1.352733   -0.019742
H       -4.059306    0.454802    1.193790
C       -4.992043    0.477332   -0.758197
H       -5.623747   -0.404706   -0.596919
H       -5.602259    1.365252   -0.558145
H       -4.713691    0.495405   -1.819049

31
Ni-E-c_040, G=-653.385601 a.u.
C       -3.130510    0.367738    0.359175
H       -4.174018    0.175589    0.561074
C       -2.457903    1.537391    0.292469
H       -3.001345    2.472738    0.447868
N       -1.119681    1.566870    0.053360
C       -0.523428    2.845605   -0.270642
H        0.544681    2.842261   -0.020060
H       -0.606644    3.114649   -1.339772
H       -0.987958    3.663667    0.303667
O       -2.346282   -0.779386    0.014177
C       -2.651531   -1.943541    0.793632
H       -3.717706   -2.172898    0.680247
H       -2.054481   -2.764616    0.398070
H       -2.422306   -1.774300    1.851807
Ni      -0.512653   -0.209135   -0.291124
C        0.438984   -1.853935   -0.558560
C        1.505998   -0.853256   -0.822233
H        0.096044   -2.437125   -1.415295
H        0.570281   -2.460350    0.341639
H        1.042345    0.245984   -0.723159
H        1.821365   -0.816652   -1.871756
C        2.705726   -0.813502    0.134605
H        2.336877   -0.860172    1.167860
H        3.290763   -1.728806   -0.030038
C        3.609586    0.413320   -0.037834
H        3.018239    1.324773    0.130903
H        3.960934    0.462932   -1.078411
C        4.814374    0.405093    0.908741
H        5.444317   -0.477290    0.741644
H        5.439749    1.293153    0.764659
H        4.493398    0.389780    1.957462

35
Ni-E-c_041, G=-959.461242 a.u.
C       -1.986524    2.048555    0.319665
H       -2.329146    3.079014    0.475945
C       -2.888297    1.012478    0.511878
H       -3.913993    1.190264    0.816140
N       -0.711621    1.877786   -0.046613
C        0.126654    3.046085   -0.233281
H        0.488437    3.125868   -1.270151
H       -0.415315    3.975796   -0.002945
H        1.014154    3.014666    0.416962
C       -3.124171   -1.491017   -1.083138
H       -2.683757   -2.479632   -1.251369
H       -4.170913   -1.613684   -0.781305
H       -3.091589   -0.925679   -2.018393
C       -2.367407   -1.673448    1.684263
H       -3.426064   -1.791436    1.943428
H       -1.938264   -2.660835    1.482921
H       -1.844701   -1.227667    2.534808
P       -2.175276   -0.569552    0.211474
Ni      -0.162100    0.036851   -0.307773
C        0.653194   -1.652180   -0.618445
C        1.855842   -0.776022   -0.866617
H        0.287484   -2.199817   -1.490537
H        0.736771   -2.305260    0.254992
H        1.549250    0.342509   -0.775518
H        2.192713   -0.812108   -1.909947
C        3.034467   -0.935049    0.105327
H        2.652885   -0.899564    1.135083
H        3.456851   -1.939905   -0.033752
C        4.137732    0.115226   -0.071421
H        3.709120    1.117648    0.072536
H        4.505310    0.085034   -1.107172
C        5.312297   -0.080014    0.893147
H        5.783877   -1.060110    0.750304
H        6.082482    0.685163    0.744295
H        4.980981   -0.021001    1.937226

31
Ni-E-c_042, G=-976.395677 a.u.
C       -3.161360    0.554701    0.296342
H       -4.238747    0.578930    0.394193
C       -2.361811    1.672453    0.243401
H       -2.827246    2.645355    0.438987
N       -1.055624    1.650742   -0.051253
C       -0.305899    2.890678    0.012201
H        0.407042    2.903167    0.852132
H        0.274522    3.050006   -0.907950
H       -0.969670    3.759363    0.136387
S       -2.378504   -0.966853   -0.113983
C       -2.159589   -1.827300    1.510387
H       -3.146534   -2.116872    1.879893
H       -1.553191   -2.721904    1.343070
H       -1.673069   -1.162238    2.225708
Ni      -0.362141   -0.105215   -0.435958
C        0.613257   -1.685851   -0.872893
C        1.708923   -0.672492   -0.956886
H        0.312571   -2.152299   -1.812326
H        0.703528   -2.411418   -0.059921
H        1.260187    0.399055   -0.748951
H        2.080685   -0.527103   -1.978205
C        2.860425   -0.793542    0.052095
H        2.440177   -0.944420    1.055737
H        3.423213   -1.705707   -0.189216
C        3.811459    0.409248    0.065189
H        3.242573    1.317696    0.310398
H        4.215333    0.563614   -0.945566
C        4.967238    0.247478    1.058086
H        5.575633   -0.633250    0.818527
H        5.627532    1.121765    1.046324
H        4.594984    0.124500    2.082563

31
Ni-E-c_043, G=-1038.167842 a.u.
C        3.218529   -0.032936   -0.588138
H        4.236834   -0.217159   -0.905429
C        2.683510    1.149155   -0.315450
H        3.297503    2.045135   -0.408638
N        1.309865    1.336828    0.107302
C        0.624479    2.227045   -0.884480
H       -0.403498    2.396087   -0.556552
H        1.137846    3.194105   -0.959807
H        0.620087    1.743679   -1.863468
C        1.312474    1.993547    1.454822
H        0.280059    2.169686    1.764313
H        1.802674    1.337767    2.177109
H        1.842291    2.953946    1.418753
Cl       2.248175   -1.503550   -0.445970
Ni       0.356963   -0.478038    0.212606
C       -0.755916   -2.017165    0.403330
C       -1.716384   -0.954996    0.757573
H       -0.392988   -2.664838    1.202418
H       -0.903013   -2.528685   -0.549621
H       -1.125180    0.098163    0.716409
H       -1.984971   -0.950291    1.819702
C       -2.921801   -0.718774   -0.163738
H       -2.589151   -0.739746   -1.209796
H       -3.592558   -1.577801   -0.033474
C       -3.684132    0.580004    0.125042
H       -3.006208    1.437681   -0.009682
H       -3.992260    0.594068    1.179450
C       -4.913475    0.755985   -0.771983
H       -5.627052   -0.063240   -0.628818
H       -5.432584    1.692364   -0.545275
H       -4.634525    0.775486   -1.832050

31
Ni-E-c_044, G=-677.798025 a.u.
C        3.133547   -0.580778   -0.694047
H        4.030540   -1.057197   -1.063254
C        2.898920    0.684029   -0.387566
H        3.683997    1.430205   -0.496924
N        1.600798    1.108907    0.098774
C        1.035845    2.130627   -0.837542
H        0.061476    2.451371   -0.462425
H        1.697282    3.003766   -0.906267
H        0.916919    1.689636   -1.829206
C        1.758493    1.705638    1.462591
H        0.779700    2.034427    1.818631
H        2.160120    0.953922    2.144933
H        2.436477    2.568229    1.433793
F        2.096693   -1.495415   -0.536260
Ni       0.458222   -0.591468    0.147685
C       -0.722542   -2.078433    0.253888
C       -1.618413   -1.003276    0.697691
H       -0.360658   -2.791536    0.996132
H       -0.892514   -2.508182   -0.735232
H       -0.953102    0.027846    0.713953
H       -1.861293   -1.042358    1.765194
C       -2.817671   -0.618802   -0.178359
H       -2.509471   -0.606983   -1.231875
H       -3.550520   -1.429988   -0.077492
C       -3.469021    0.716765    0.200628
H       -2.728907    1.525422    0.093836
H       -3.751387    0.695518    1.262079
C       -4.700510    1.036705   -0.652630
H       -5.473021    0.268500   -0.534743
H       -5.138944    1.996398   -0.362163
H       -4.444634    1.093653   -1.717151

31
Ni-E-c_045, G=-653.423509 a.u.
C        3.003839   -0.671444   -0.686068
H        3.938578   -1.097031   -1.066018
C        2.913706    0.649416   -0.417783
H        3.715985    1.371373   -0.546689
O        2.016596   -1.527898   -0.521011
N        1.629053    1.126242    0.085443
C        1.042169    2.129314   -0.833942
H        0.916901    1.677280   -1.819808
H        0.067502    2.460489   -0.458073
H        1.699016    3.007709   -0.927560
C        1.776647    1.711104    1.439298
H        2.184857    0.953365    2.110926
H        2.459551    2.574265    1.421331
H        0.802246    2.043654    1.814475
Ni       0.543296   -0.622609    0.119714
C       -0.677740   -2.054832    0.255657
C       -1.563060   -0.941671    0.712513
H       -0.381020   -2.791485    1.002874
H       -0.917079   -2.501868   -0.710919
H       -0.931134    0.057791    0.725552
H       -1.832820   -1.010380    1.773492
C       -2.779788   -0.600787   -0.158854
H       -2.463972   -0.559751   -1.209949
H       -3.489036   -1.436020   -0.081222
C       -3.482453    0.707438    0.223800
H       -2.768519    1.540451    0.138723
H       -3.778649    0.665661    1.281696
C       -4.712815    1.002439   -0.640495
H       -5.461058    0.205863   -0.548337
H       -5.190390    1.943835   -0.346695
H       -4.442429    1.081489   -1.700562

35
Ni-E-c_046, G=-693.073433 a.u.
C        2.994856    0.075985   -0.574047
H        3.998271   -0.177791   -0.897388
C        2.550583    1.307754   -0.347572
H        3.187167    2.178663   -0.484452
O        2.118523   -0.988436   -0.435506
N        1.177900    1.515432    0.077363
C        0.464772    2.352941   -0.934073
H        0.469674    1.840570   -1.898183
H       -0.566861    2.506711   -0.608314
H        0.952914    3.330145   -1.043147
C        2.713938   -2.309167   -0.321460
H        3.426256   -2.444118   -1.139006
H        3.208424   -2.408382    0.648190
H        1.898041   -3.021588   -0.414421
C        1.165174    2.206059    1.402316
H        0.130064    2.369341    1.711638
H        1.671840    1.582863    2.141944
H        1.675068    3.176188    1.339151
Ni       0.387882   -0.368665    0.195735
C       -0.596920   -1.982190    0.403584
C       -1.633014   -0.993085    0.762662
H       -0.197983   -2.605092    1.205980
H       -0.725879   -2.511345   -0.543067
H       -1.120834    0.102411    0.711895
H       -1.893082   -1.001129    1.826840
C       -2.861674   -0.848695   -0.146157
H       -2.539010   -0.854551   -1.195608
H       -3.469463   -1.751443   -0.002474
C       -3.710064    0.396344    0.139935
H       -3.094917    1.297724   -0.008332
H       -4.008679    0.397890    1.197232
C       -4.957090    0.479420   -0.746131
H       -5.610687   -0.386330   -0.590319
H       -5.538100    1.379310   -0.521587
H       -4.689772    0.509835   -1.808996

39
Ni-E-c_047, G=-999.128317 a.u.
C       -2.901571   -0.183713    0.553019
H       -3.873976   -0.576278    0.853999
C       -2.661841    1.122737    0.445156
H       -3.457046    1.833461    0.662639
N       -1.902949   -1.222257    0.283011
P       -0.998260    1.647340   -0.066220
C       -1.752007   -2.036460    1.532636
H       -2.727182   -2.423628    1.855391
H       -1.082510   -2.873351    1.334271
H       -1.333544   -1.411247    2.323307
C       -2.446829   -2.095736   -0.807390
H       -1.766052   -2.931736   -0.967186
H       -3.434936   -2.483566   -0.527686
H       -2.535316   -1.513900   -1.726514
C       -0.433957    2.816769    1.244320
H        0.544299    3.223095    0.967899
H       -1.138124    3.646498    1.364515
H       -0.332486    2.290928    2.197774
C       -1.260933    2.732143   -1.535030
H       -1.931649    3.564389   -1.297900
H       -0.297631    3.138040   -1.860340
H       -1.686159    2.151494   -2.358382
Ni      -0.139877   -0.452004   -0.263634
C        0.908880   -2.045774   -0.536516
C        1.902505   -0.999442   -0.840353
H        0.548588   -2.647725   -1.371117
H        1.064861   -2.616749    0.380181
H        1.363629    0.081219   -0.742476
H        2.167827   -0.949898   -1.902210
C        3.122833   -0.856676    0.081964
H        2.793306   -0.908761    1.128278
H        3.757795   -1.735688   -0.088190
C        3.937656    0.421331   -0.150947
H        3.296344    1.298792    0.023541
H        4.244951    0.468556   -1.204761
C        5.175252    0.506723    0.748206
H        5.853300   -0.335419    0.568723
H        5.734017    1.429044    0.560601
H        4.898851    0.492837    1.809230

31
Ni-E-c_048, G=-976.411767 a.u.
C        3.182069   -0.158631   -0.610619
H        4.207392   -0.316096   -0.941802
C        2.760970    1.087278   -0.356310
H        3.391700    1.970065   -0.461629
N        1.393306    1.331791    0.090755
C        0.707019    2.219917   -0.881512
H       -0.316832    2.416109   -0.547176
H        1.235546    3.180470   -0.978755
H        0.682247    1.727050   -1.855368
C        1.418548    1.974389    1.429629
H        0.395778    2.171616    1.766500
H        1.909245    1.301943    2.135936
H        1.969147    2.926893    1.398649
S        2.174761   -1.587235   -0.443141
Ni       0.422448   -0.476091    0.204238
C       -0.742085   -1.949031    0.415001
C       -1.712999   -0.861073    0.780597
H       -0.450239   -2.624590    1.220216
H       -0.956541   -2.479982   -0.514633
H       -1.156868    0.164449    0.756914
H       -2.019598   -0.903451    1.833090
C       -2.920282   -0.672018   -0.148728
H       -2.568097   -0.650029   -1.188966
H       -3.558154   -1.561808   -0.057726
C       -3.748531    0.584639    0.144840
H       -3.106718    1.473207    0.046230
H       -4.082332    0.564169    1.192137
C       -4.964240    0.731438   -0.776286
H       -5.643565   -0.123404   -0.673227
H       -5.533218    1.638965   -0.545207
H       -4.659558    0.786734   -1.828551

35
Ni-E-c_049, G=-1016.067064 a.u.
C        3.013481    0.527669   -0.558331
H        4.066017    0.540637   -0.826089
C        2.355914    1.629972   -0.203772
H        2.858544    2.596896   -0.159750
N        0.942755    1.630547    0.133998
C        0.203158    2.446409   -0.880924
H       -0.856297    2.466220   -0.614908
H        0.583090    3.475963   -0.907665
H        0.321988    1.993348   -1.867011
C        0.776764    2.247315    1.486486
H       -0.286691    2.285200    1.732769
H        1.299689    1.641244    2.229184
H        1.181576    3.267792    1.503169
S        2.135118   -1.016485   -0.743101
C        3.002447   -2.092768    0.470653
H        2.955211   -1.669787    1.474452
H        2.499025   -3.061265    0.440263
H        4.038775   -2.214106    0.147380
Ni       0.247289   -0.299839    0.125399
C       -0.679344   -1.954927    0.241736
C       -1.757226   -1.036497    0.699231
H       -0.251394   -2.625037    0.989349
H       -0.824883   -2.432914   -0.728681
H       -1.317735    0.066386    0.734227
H       -2.002378   -1.165104    1.759398
C       -3.009909   -0.908284   -0.180842
H       -2.705247   -0.790958   -1.229412
H       -3.547437   -1.863235   -0.119245
C       -3.943425    0.237328    0.228306
H       -3.398572    1.192237    0.161328
H       -4.224712    0.117732    1.283646
C       -5.207182    0.310148   -0.634671
H       -5.792883   -0.612754   -0.555739
H       -5.849273    1.139204   -0.321090
H       -4.959761    0.459532   -1.692327

27
Ni-E-c_050, G=-899.931769 a.u.
C        2.928070   -1.164893   -0.613828
H        3.726963   -1.834868   -0.953199
C        3.203326    0.249393   -0.429688
H        4.200943    0.633214   -0.622488
O        1.806044   -1.674152   -0.403795
P        1.861383    1.128663    0.077395
C        2.273293    2.898186    0.295875
H        3.319830    3.102338    0.057964
H        1.622565    3.499076   -0.350098
H        2.066506    3.186730    1.333193
Ni       0.330967   -0.587242    0.198961
C       -0.943213   -1.993492    0.335645
C       -1.785302   -0.852271    0.725828
H       -0.609374   -2.692811    1.102603
H       -1.092511   -2.439460   -0.648768
H       -1.082005    0.136438    0.732399
H       -2.056740   -0.858868    1.787302
C       -2.947157   -0.447295   -0.193998
H       -2.604767   -0.458951   -1.236985
H       -3.708400   -1.233038   -0.106465
C       -3.564982    0.914035    0.147433
H       -2.795392    1.695936    0.057245
H       -3.884560    0.914421    1.198471
C       -4.755589    1.262476   -0.751613
H       -5.556261    0.520777   -0.652937
H       -5.172528    2.238996   -0.486604
H       -4.461133    1.299305   -1.807012

23
Ni-E-c_051, G=-916.872427 a.u.
C       -3.198002   -0.436375    0.611757
H       -4.119663   -0.892110    0.990315
C       -3.167056    1.000444    0.260776
H       -4.069740    1.597726    0.379827
O       -2.186514   -1.137293    0.482792
S       -1.774907    1.656307   -0.297274
Ni      -0.567028   -0.358548   -0.184030
C        0.548498   -1.899700   -0.170634
C        1.511922   -0.898270   -0.652277
H        0.144801   -2.627919   -0.875217
H        0.645155   -2.265675    0.852985
H        0.915708    0.154401   -0.760153
H        1.782107   -1.029621   -1.705961
C        2.705200   -0.529011    0.242203
H        2.360356   -0.412079    1.277825
H        3.382009   -1.393055    0.233466
C        3.457929    0.726898   -0.214004
H        2.771588    1.587239   -0.202637
H        3.777796    0.599619   -1.257119
C        4.675830    1.032705    0.663667
H        5.397910    0.208703    0.640411
H        5.188912    1.934547    0.316233
H        4.384537    1.194857    1.707996

23
Ni-E-c_052, G=-979.117310 a.u.
C       -3.215959    0.910965    0.332838
H       -4.050672    1.585191    0.436300
C       -3.142881   -0.405236    0.615239
H       -4.048344   -0.880839    1.008222
O       -2.108381   -1.198590    0.476305
Cl      -1.731178    1.674854   -0.308501
Ni      -0.583026   -0.409606   -0.179588
C        0.557999   -1.894805   -0.180840
C        1.515442   -0.859147   -0.673047
H        0.227936   -2.654224   -0.889716
H        0.723343   -2.284035    0.824756
H        0.935295    0.160387   -0.788901
H        1.821582   -1.019722   -1.713542
C        2.707123   -0.514334    0.230979
H        2.345698   -0.378655    1.258900
H        3.374599   -1.386481    0.247660
C        3.490356    0.726788   -0.213461
H        2.816051    1.595578   -0.224302
H        3.831876    0.589995   -1.249323
C        4.693238    1.026895    0.686827
H        5.403719    0.191344    0.690829
H        5.230094    1.919456    0.347383
H        4.378722    1.200414    1.723064

23
Ni-E-c_053, G=-618.743505 a.u.
C       -3.023937    1.361739    0.087937
H       -3.632869    2.247585    0.024234
C       -3.253187    0.119615    0.535410
H       -4.239880   -0.125226    0.937168
O       -2.361637   -0.857915    0.530833
F       -1.708356    1.575016   -0.414390
Ni      -0.777197   -0.264274   -0.170129
C        0.293786   -1.785803   -0.053506
C        1.305771   -0.837592   -0.625572
H       -0.058872   -2.589018   -0.701347
H        0.452914   -2.107572    0.977150
H        0.779753    0.189655   -0.825754
H        1.608078   -1.102236   -1.645808
C        2.512359   -0.486613    0.255652
H        2.155799   -0.243292    1.265387
H        3.128233   -1.390995    0.352412
C        3.367414    0.665445   -0.285698
H        2.743670    1.566698   -0.377591
H        3.705244    0.421084   -1.302810
C        4.581446    0.973730    0.596739
H        5.242980    0.102787    0.679138
H        5.170062    1.801943    0.187139
H        4.272788    1.253290    1.611360

27
Ni-E-c_054, G=-634.001919 a.u.
C       -3.190182   -0.328901    0.465682
H       -4.182073   -0.677542    0.765298
C       -3.024613    0.930196    0.020776
H       -3.776201    1.690850   -0.146598
O       -2.210425   -1.214293    0.556369
O       -1.712291    1.240517   -0.434876
C       -1.221833    2.499133    0.040786
H       -1.885481    3.302900   -0.299589
H       -1.167531    2.509714    1.135669
H       -0.229208    2.645000   -0.392216
Ni      -0.676804   -0.493728   -0.148969
C        0.475581   -1.968301   -0.059968
C        1.432779   -0.965553   -0.628861
H        0.162845   -2.781336   -0.716041
H        0.666472   -2.297586    0.963041
H        0.856824    0.044542   -0.794817
H        1.727680   -1.192212   -1.660500
C        2.641398   -0.578280    0.234280
H        2.298202   -0.378767    1.258324
H        3.302184   -1.453708    0.294144
C        3.429847    0.626239   -0.293916
H        2.762989    1.499817   -0.348566
H        3.754552    0.425196   -1.324678
C        4.648565    0.969810    0.568889
H        5.351788    0.129327    0.612585
H        5.188396    1.835491    0.169325
H        4.351557    1.206858    1.597810

31
Ni-E-c_055, G=-940.060708 a.u.
C        2.750891   -1.285593   -0.733105
H        3.524186   -1.965289   -1.114964
C        3.045551    0.040030   -0.553855
H        4.031021    0.435545   -0.781429
O        1.609400   -1.873117   -0.495406
C        1.393748    2.424482   -1.076772
H        1.097252    2.041897   -2.057645
H        0.592416    3.066538   -0.694263
H        2.301530    3.027204   -1.194252
C        2.232077    1.866452    1.612512
H        2.480490    1.121714    2.374104
H        3.116779    2.485219    1.423889
H        1.430184    2.506474    1.997213
P        1.684183    0.996329    0.069630
Ni       0.239381   -0.785386    0.155226
C       -1.105345   -2.134452    0.292931
C       -1.868971   -0.946243    0.734892
H       -0.843738   -2.881711    1.041362
H       -1.350127   -2.555317   -0.682836
H       -1.130407    0.004200    0.752399
H       -2.142401   -0.971595    1.796474
C       -3.032258   -0.471538   -0.147031
H       -2.706424   -0.474125   -1.195732
H       -3.834558   -1.217697   -0.069070
C       -3.579651    0.912181    0.223498
H       -2.772825    1.654911    0.140200
H       -3.887731    0.910740    1.278841
C       -4.760573    1.342259   -0.652964
H       -5.596803    0.638067   -0.564440
H       -5.128486    2.334016   -0.367197
H       -4.473786    1.384535   -1.710831

27
Ni-E-c_056, G=-957.003465 a.u.
C       -3.161717    0.608664    0.047951
H       -4.092235    1.158623   -0.020158
C       -3.070405   -0.659243    0.538572
H       -3.975365   -1.137101    0.933830
O       -1.998573   -1.403171    0.589449
S       -1.701808    1.305198   -0.662485
C       -1.107686    2.490661    0.622911
H       -0.992287    1.983893    1.582832
H       -0.146864    2.893982    0.288889
H       -1.828181    3.306904    0.715044
Ni      -0.493597   -0.640368   -0.169590
C        0.710342   -2.071921    0.091246
C        1.625892   -1.093010   -0.556426
H        0.419000   -2.949941   -0.485086
H        0.876415   -2.282863    1.148649
H        1.003564   -0.120441   -0.834732
H        1.945333   -1.398496   -1.559815
C        2.796664   -0.555512    0.278351
H        2.426064   -0.279032    1.274568
H        3.504239   -1.381934    0.429197
C        3.525061    0.636142   -0.355003
H        2.812190    1.461142   -0.500784
H        3.877187    0.355959   -1.357868
C        4.709002    1.127657    0.484185
H        5.456430    0.335964    0.616276
H        5.206908    1.980052    0.008949
H        4.382918    1.445170    1.482182

27
Ni-E-c_057, G=-1018.748072 a.u.
C       -3.293539    0.186838    0.556274
H       -4.315403    0.046918    0.878130
C       -2.708937    1.351382    0.296525
H       -3.238368    2.294363    0.386180
O       -1.390866    1.422504   -0.085706
C       -0.916957    2.743733   -0.480923
H       -1.098199    3.448774    0.333552
H        0.152113    2.642592   -0.656883
H       -1.428075    3.054848   -1.394867
Cl      -2.367992   -1.308237    0.389050
Ni      -0.416106   -0.364891   -0.241828
C        0.658503   -1.915051   -0.427849
C        1.656585   -0.875309   -0.756982
H        0.287401   -2.544519   -1.237886
H        0.769548   -2.435281    0.525368
H        1.092275    0.184217   -0.729369
H        1.948555   -0.878786   -1.812985
C        2.844789   -0.675273    0.194692
H        2.486305   -0.692673    1.232067
H        3.497221   -1.549785    0.074476
C        3.643043    0.607000   -0.069728
H        2.980755    1.478246    0.054248
H        3.976914    0.618532   -1.116253
C        4.853657    0.750753    0.857994
H        5.551889   -0.083807    0.728407
H        5.398936    1.676011    0.647972
H        4.549009    0.772860    1.910810

27
Ni-E-c_058, G=-658.374948 a.u.
C       -3.294405   -0.341830    0.572755
H       -4.221511   -0.782075    0.904473
C       -3.004533    0.905957    0.232420
H       -3.728915    1.711862    0.256789
O       -1.731743    1.196498   -0.205630
C       -1.386443    2.607732   -0.294330
H       -1.354804    3.041669    0.707960
H       -0.404690    2.649006   -0.762526
H       -2.122108    3.116959   -0.921411
F       -2.254618   -1.272210    0.484332
Ni      -0.562152   -0.475825   -0.184482
C        0.569787   -1.986125   -0.225227
C        1.516683   -0.952330   -0.677140
H        0.197991   -2.705343   -0.956917
H        0.700019   -2.394018    0.779204
H        0.893496    0.089097   -0.739078
H        1.783596   -1.036835   -1.736290
C        2.708041   -0.592731    0.220547
H        2.372866   -0.536344    1.264227
H        3.408648   -1.435937    0.162205
C        3.422328    0.703754   -0.180285
H        2.712420    1.543306   -0.117321
H        3.731647    0.638511   -1.232317
C        4.642474    1.000380    0.697321
H        5.386413    0.199169    0.623741
H        5.126513    1.932598    0.390473
H        4.360581    1.100525    1.751961

35
Ni-E-c_059, G=-979.708277 a.u.
C        2.954797   -0.536422   -0.610234
H        3.854225   -1.056189   -0.927490
C        2.847845    0.785623   -0.465331
H        3.711261    1.408668   -0.682988
O        1.877858   -1.382798   -0.379184
C        0.775621    2.700641   -1.197013
H        0.618315    2.205397   -2.159142
H       -0.158932    3.186303   -0.898403
H        1.550397    3.465946   -1.309036
C        2.199186   -2.803201   -0.377316
H        2.767091   -3.039847   -1.280200
H        2.773653   -3.045319    0.520314
H        1.252606   -3.335641   -0.382664
C        1.619192    2.466141    1.576492
H        0.699677    2.948863    1.922764
H        1.995386    1.821905    2.375963
H        2.362929    3.239129    1.357690
P        1.252767    1.457480    0.077723
Ni       0.183449   -0.560455    0.234343
C       -0.956358   -2.100494    0.457658
C       -1.878724   -1.013258    0.792385
H       -0.599251   -2.736056    1.268875
H       -1.113743   -2.618352   -0.490330
H       -1.248586    0.044225    0.732927
H       -2.137567   -0.966721    1.855770
C       -3.073592   -0.738350   -0.131008
H       -2.743679   -0.797050   -1.176486
H       -3.784122   -1.561677    0.018661
C       -3.773825    0.601091    0.128911
H       -3.057148    1.422139   -0.024919
H       -4.080905    0.651989    1.182568
C       -4.994500    0.813238   -0.772263
H       -5.744883    0.030564   -0.612781
H       -5.470644    1.776991   -0.566443
H       -4.714879    0.797597   -1.832316

27
Ni-E-c_060, G=-956.993810 a.u.
C       -3.302996    0.138185    0.379486
H       -4.363064    0.046007    0.602176
C       -2.822995    1.326896    0.006038
H       -3.385430    2.246527   -0.116163
O       -1.467455    1.422752   -0.366453
C       -0.848560    2.664515   -0.005203
H       -0.801168    2.772920    1.084003
H        0.157049    2.656226   -0.428980
H       -1.416338    3.497447   -0.435944
S       -2.319838   -1.318378    0.502954
Ni      -0.511326   -0.366855   -0.232349
C        0.604074   -1.875396   -0.282175
C        1.624628   -0.862048   -0.731848
H        0.296434   -2.611613   -1.025911
H        0.783257   -2.323838    0.697076
H        1.109586    0.174833   -0.823766
H        1.948236   -1.023995   -1.767291
C        2.820132   -0.631888    0.203088
H        2.448833   -0.489956    1.227090
H        3.419921   -1.552194    0.216693
C        3.708063    0.552916   -0.195834
H        3.103318    1.472358   -0.203925
H        4.062044    0.411644   -1.226933
C        4.909462    0.742930    0.736013
H        5.553034   -0.145119    0.737172
H        5.521915    1.597795    0.428213
H        4.585689    0.918266    1.769226

31
Ni-E-c_061, G=-996.649232 a.u.
C       -3.128034    0.484910    0.342176
H       -4.185518    0.435541    0.575933
C       -2.463739    1.641517    0.348955
H       -2.920386    2.596349    0.591667
O       -1.119654    1.687640    0.055832
C       -0.543341    3.013718   -0.104284
H       -0.772998    3.616888    0.777431
H        0.532578    2.870648   -0.186356
H       -0.938165    3.478233   -1.011123
S       -2.313290   -1.011977   -0.182636
C       -2.311520   -2.011212    1.365082
H       -3.346874   -2.242201    1.624743
H       -1.780336   -2.938002    1.137657
H       -1.818705   -1.474821    2.176212
Ni      -0.299235   -0.124932   -0.407622
C        0.690171   -1.669957   -0.844015
C        1.783408   -0.659461   -0.927219
H        0.352725   -2.121233   -1.777884
H        0.748096   -2.382188   -0.017905
H        1.319317    0.405276   -0.712140
H        2.134269   -0.503799   -1.953366
C        2.938360   -0.773931    0.079762
H        2.527635   -0.934113    1.085623
H        3.501181   -1.681036   -0.175332
C        3.880248    0.436019    0.082020
H        3.308072    1.340843    0.340086
H        4.268708    0.595716   -0.933093
C        5.048730    0.275526    1.059800
H        5.661014   -0.596697    0.804131
H        5.699281    1.155426    1.040394
H        4.692859    0.144994    2.088587

27
Ni-E-c_062, G=-1222.905800 a.u.
C        3.209203   -0.634742   -0.541267
H        4.176119   -1.047156   -0.831161
C        3.103250    0.778062   -0.355226
H        3.985158    1.397402   -0.500079
S        1.972048   -1.742346   -0.355048
P        1.580004    1.376533    0.075750
C        1.641562    3.193736    0.283206
H        2.637208    3.591088    0.071800
H        0.909557    3.658351   -0.387717
H        1.355545    3.447299    1.311044
Ni       0.241430   -0.438097    0.244952
C       -0.950593   -1.914396    0.463841
C       -1.875621   -0.801175    0.780524
H       -0.614300   -2.555676    1.279493
H       -1.094815   -2.440580   -0.481440
H       -1.267127    0.224422    0.756958
H       -2.177283   -0.794167    1.834005
C       -3.046435   -0.551663   -0.184218
H       -2.673030   -0.561623   -1.216834
H       -3.728743   -1.406165   -0.091312
C       -3.806887    0.751081    0.090761
H       -3.116158    1.602869   -0.004100
H       -4.158741    0.753065    1.131435
C       -4.996677    0.949577   -0.853853
H       -5.722337    0.134599   -0.752911
H       -5.517213    1.887053   -0.634960
H       -4.673517    0.982614   -1.900977

31
Ni-E-c_063, G=-1324.804935 a.u.
C        3.189529   -0.664102   -0.648766
H        4.108841   -1.141759   -0.967499
C        2.981048    0.630116   -0.437071
H        3.821626    1.304591   -0.598152
P        1.358903    1.280209    0.103333
C        0.953878    2.571723   -1.148132
H        0.024555    3.071482   -0.856570
H        1.749708    3.320104   -1.216770
H        0.806426    2.110394   -2.128576
C        1.744105    2.235235    1.632195
H        0.832260    2.729044    1.983089
H        2.095582    1.559544    2.416883
H        2.506954    2.996884    1.442266
Cl       1.899308   -1.878253   -0.422269
Ni       0.117303   -0.631925    0.236893
C       -1.116130   -2.109512    0.435969
C       -1.974633   -0.973617    0.776642
H       -0.781695   -2.767290    1.238361
H       -1.280755   -2.606113   -0.521242
H       -1.286929    0.045508    0.737246
H       -2.238383   -0.928412    1.838985
C       -3.143771   -0.622331   -0.154469
H       -2.807617   -0.684166   -1.197673
H       -3.899007   -1.407990   -0.023044
C       -3.772297    0.748993    0.120693
H       -3.010519    1.531956   -0.015348
H       -4.084436    0.800885    1.172761
C       -4.972469    1.040082   -0.785924
H       -5.765417    0.297317   -0.642887
H       -5.396943    2.025232   -0.568969
H       -4.686081    1.024321   -1.844112

31
Ni-E-c_064, G=-1263.047902 a.u.
C        3.099261   -0.781527   -0.665454
H        4.032811   -1.234847   -1.002451
C        3.034071    0.556630   -0.478208
H        3.897318    1.195297   -0.657351
P        1.461402    1.224602    0.079478
C        1.022901    2.563860   -1.124423
H        0.111837    3.078581   -0.800535
H        1.830768    3.298742   -1.213586
H        0.840274    2.118389   -2.106623
C        1.836353    2.199258    1.610574
H        0.933244    2.708864    1.963559
H        2.179399    1.517518    2.394162
H        2.615201    2.947504    1.425737
S        1.801942   -1.939513   -0.420529
Ni       0.163625   -0.627111    0.233579
C       -1.097491   -2.049715    0.438980
C       -1.959338   -0.887437    0.795285
H       -0.829968   -2.734596    1.243206
H       -1.325146   -2.555751   -0.499935
H       -1.308588    0.104854    0.778372
H       -2.266554   -0.889738    1.848022
C       -3.133954   -0.574161   -0.142570
H       -2.774564   -0.594361   -1.180167
H       -3.864068   -1.389853   -0.051430
C       -3.823903    0.765429    0.141341
H       -3.089627    1.578650    0.043987
H       -4.165561    0.784425    1.186147
C       -5.010687    1.036560   -0.789186
H       -5.778126    0.259444   -0.688713
H       -5.481286    2.000419   -0.565081
H       -4.694236    1.055377   -1.839255

35
Ni-E-c_065, G=-1302.702735 a.u.
C        3.095877   -0.032686   -0.615172
H        4.110133   -0.319977   -0.885246
C        2.740985    1.224507   -0.332010
H        3.493078    2.012387   -0.366420
P        1.012979    1.615641    0.117170
C        0.466211    2.849259   -1.140852
H       -0.541922    3.194507   -0.889977
H        1.138201    3.713021   -1.167024
H        0.437276    2.385523   -2.130760
C        1.158439    2.601998    1.668577
H        0.164774    2.950755    1.967569
H        1.562495    1.980116    2.472335
H        1.808183    3.471415    1.524833
S        1.893501   -1.363871   -0.721480
C        2.624074   -2.593926    0.431381
H        1.980830   -3.475209    0.397203
H        3.619224   -2.860752    0.067914
H        2.675494   -2.197650    1.446056
Ni       0.072811   -0.459443    0.157365
C       -0.950107   -2.084959    0.312147
C       -1.950014   -1.082957    0.732885
H       -0.547277   -2.745430    1.080671
H       -1.107078   -2.571540   -0.651340
H       -1.427661    0.005467    0.750823
H       -2.205926   -1.154004    1.795855
C       -3.178844   -0.867591   -0.163660
H       -2.854796   -0.801800   -1.210771
H       -3.796997   -1.771212   -0.085537
C       -4.014446    0.363114    0.208279
H       -3.389184    1.265385    0.126750
H       -4.316984    0.291573    1.262093
C       -5.257752    0.521739   -0.672783
H       -5.920143   -0.346660   -0.582124
H       -5.831352    1.408655   -0.385771
H       -4.986329    0.626164   -1.729972

23
Ni-E-c_066, G=-1302.094019 a.u.
C       -2.810688    1.484649    0.175674
H       -3.473107    2.347915    0.234772
C       -3.347950    0.311364    0.526367
H       -4.351107    0.092266    0.863172
S       -1.183214    1.804486   -0.364910
Cl      -2.326390   -1.159171    0.456450
Ni      -0.383645   -0.309897   -0.257568
C        0.676585   -1.918647   -0.291182
C        1.660750   -0.899440   -0.707378
H        0.332842   -2.626678   -1.045636
H        0.804342   -2.355968    0.700278
H        1.104045    0.168556   -0.798690
H        1.978959   -1.000588   -1.751210
C        2.833200   -0.598129    0.236185
H        2.451981   -0.517425    1.262472
H        3.503451   -1.468318    0.217587
C        3.618837    0.667442   -0.127791
H        2.941554    1.532591   -0.102353
H        3.978692    0.586604   -1.163367
C        4.805183    0.919271    0.808268
H        5.517808    0.085806    0.780565
H        5.345304    1.829483    0.526045
H        4.471845    1.037938    1.846334

27
Ni-E-c_067, G=-1279.985029 a.u.
C       -3.199497    0.509383    0.321526
C       -2.604530    1.719613    0.299681
S       -2.263399   -0.932133   -0.145025
S       -0.933868    2.056717   -0.072357
C       -2.153476   -1.839877    1.452460
H       -3.160465   -2.138617    1.754289
H       -1.543090   -2.730575    1.286504
H       -1.701961   -1.205128    2.216107
H       -4.256551    0.355775    0.516907
H       -3.217482    2.591315    0.529868
Ni      -0.260450   -0.074335   -0.442926
C        0.730999   -1.683135   -0.776303
C        1.800504   -0.656804   -0.920266
H        0.423868   -2.205269   -1.683156
H        0.814529   -2.344352    0.089431
H        1.328962    0.426416   -0.796814
H        2.175581   -0.570637   -1.946656
C        2.939998   -0.671951    0.109242
H        2.509145   -0.765931    1.115074
H        3.534643   -1.579614   -0.062504
C        3.850016    0.560739    0.049735
H        3.247546    1.463066    0.225135
H        4.263423    0.658076   -0.964213
C        4.995414    0.505521    1.065839
H        5.635894   -0.368793    0.896163
H        5.626397    1.398709    1.000892
H        4.611853    0.442644    2.091511

27
Ni-E-c_068, G=-1341.736608 a.u.
C       -2.973927    1.081988    0.054533
H       -3.717587    1.875249    0.056404
C       -3.319042   -0.128835    0.479794
H       -4.299647   -0.420027    0.837179
S       -1.389876    1.476952   -0.653608
C       -0.794974    2.795745    0.485367
H        0.181206    3.107119    0.106783
H       -1.484754    3.640695    0.436675
H       -0.707481    2.420681    1.505439
Cl      -2.175500   -1.480760    0.512109
Ni      -0.278954   -0.516909   -0.261725
C        0.848253   -2.063297   -0.155892
C        1.808947   -1.063906   -0.646065
H        0.497131   -2.827684   -0.849950
H        0.949338   -2.402219    0.876410
H        1.209416   -0.019991   -0.800130
H        2.107302   -1.225459   -1.687757
C        2.978523   -0.658670    0.263340
H        2.610371   -0.518561    1.288073
H        3.666027   -1.513786    0.292893
C        3.729040    0.592513   -0.208391
H        3.033358    1.445579   -0.234383
H        4.071606    0.442996   -1.241262
C        4.925184    0.934625    0.685602
H        5.655855    0.118056    0.697866
H        5.436820    1.832808    0.326385
H        4.611233    1.118683    1.719811

29
Ni-E-c_069, G=-1157.091715 a.u.
C       -2.342794   -0.580592    0.216122
C       -2.305404    0.774987   -0.074940
C       -3.477134    1.523325   -0.016594
C       -4.665289    0.878282    0.336728
C       -4.680211   -0.488644    0.625888
C       -3.503326   -1.241029    0.567370
H       -3.458474    2.584079   -0.242610
H       -5.583731    1.453767    0.384589
H       -5.608947   -0.978314    0.898813
H       -3.481443   -2.303325    0.785716
F       -1.153144   -1.311053    0.150112
Cl      -0.764828    1.526882   -0.515832
Ni       0.558112   -0.442656   -0.357454
C        1.737754   -1.917594   -0.278484
C        2.688898   -0.851589   -0.631743
H        1.458670   -2.644131   -1.043365
H        1.768113   -2.317731    0.736938
H        2.042704    0.166424   -0.772631
H        3.070585   -0.930556   -1.655790
C        3.760536   -0.445356    0.389357
H        3.308718   -0.392628    1.388276
H        4.490993   -1.264456    0.418018
C        4.469966    0.872866    0.055554
H        3.730149    1.687312    0.029972
H        4.897179    0.810074   -0.954514
C        5.573883    1.216522    1.060582
H        6.347942    0.440968    1.079674
H        6.057267    2.162687    0.798955
H        5.172225    1.315610    2.075759

31
Ni-E-c_070, G=-1133.785962 a.u.
C       -4.691438   -0.349723    0.549981
C       -4.994457    1.003352    0.258350
C       -4.123351    1.995466   -0.137507
C       -3.484406   -1.017344    0.516920
C       -2.728795    1.889144   -0.342848
C       -2.171188   -0.563619    0.182297
C       -1.924936    0.788947   -0.199176
H       -5.541374   -0.959483    0.846011
H       -6.038569    1.286351    0.360733
H       -4.544080    2.980647   -0.316524
H       -3.522388   -2.069239    0.788802
H       -2.208397    2.790443   -0.657034
F       -0.601670    1.057595   -0.487584
S       -0.898072   -1.713057    0.257780
Ni       0.816158   -0.515261   -0.341243
C        2.192785   -1.784232   -0.264306
C        3.008704   -0.594295   -0.660125
H        2.050325   -2.568867   -1.008516
H        2.337002   -2.168025    0.747226
H        2.287538    0.314392   -0.826364
H        3.422174   -0.692177   -1.670220
C        4.044961   -0.086628    0.353893
H        3.575453   -0.013612    1.343970
H        4.825836   -0.853836    0.434919
C        4.676322    1.257096   -0.029630
H        3.886645    2.019634   -0.108977
H        5.126540    1.174642   -1.028386
C        5.736360    1.720865    0.974533
H        6.557135    0.997996    1.046056
H        6.165205    2.682515    0.675505
H        5.309327    1.842306    1.977095

29
Ni-E-c_071, G=-1095.333716 a.u.
C       -2.333002   -0.534111    0.224777
C       -2.160677    0.802428   -0.125753
C       -3.336558    1.579071   -0.069588
C       -4.556527    1.022117    0.310177
C       -4.657979   -0.331374    0.650129
C       -3.515542   -1.134752    0.606957
H       -3.270485    2.630769   -0.331417
H       -5.440779    1.652865    0.341310
H       -5.610147   -0.760885    0.945106
H       -3.536367   -2.189833    0.859926
F       -1.184833   -1.358927    0.184870
S       -0.589583    1.455780   -0.600334
Ni       0.501183   -0.503147   -0.353784
C        1.713626   -1.990593   -0.219791
C        2.617665   -0.897338   -0.606389
H        1.493350   -2.758958   -0.961504
H        1.784327   -2.363937    0.803221
H        1.948971    0.109452   -0.798032
H        3.026198   -0.995594   -1.618484
C        3.662561   -0.415410    0.408247
H        3.192414   -0.348619    1.397894
H        4.433603   -1.194793    0.478365
C        4.313506    0.925902    0.049438
H        3.535551    1.699646   -0.012727
H        4.761847    0.856308   -0.951848
C        5.381711    1.355598    1.060071
H        6.191370    0.618052    1.121208
H        5.826365    2.316805    0.780532
H        4.954777    1.465470    2.064267

33
Ni-E-c_072, G=-1134.986819 a.u.
C        2.246920   -0.790942   -0.149606
C        2.193709    0.593462   -0.269364
C        3.349886    1.246430   -0.717316
C        4.501462    0.510519   -1.000034
C        4.508289   -0.879881   -0.856061
C        3.362125   -1.555727   -0.426319
H        3.338670    2.324285   -0.847213
H        5.393162    1.024165   -1.344003
H        5.404167   -1.447928   -1.084675
H        3.333091   -2.633926   -0.312357
F        1.091580   -1.460750    0.275507
S        0.675176    1.481865    0.086055
C        1.011752    2.155425    1.770026
H        1.840927    2.862227    1.706638
H        0.106605    2.684953    2.077391
H        1.240774    1.355651    2.475615
Ni      -0.599731   -0.427047    0.460735
C       -1.804546   -1.874902    0.746774
C       -2.743334   -0.749034    0.743704
H       -1.573513   -2.361230    1.695576
H       -1.795868   -2.540472   -0.118339
H       -2.074973    0.274404    0.632070
H       -3.174867   -0.532693    1.727317
C       -3.752755   -0.620915   -0.404837
H       -3.252641   -0.852271   -1.354111
H       -4.505967   -1.404267   -0.248527
C       -4.437553    0.749007   -0.485390
H       -3.675831    1.527225   -0.644161
H       -4.915080    0.973565    0.478272
C       -5.481098    0.820098   -1.604726
H       -6.275739    0.080685   -1.453306
H       -5.948804    1.808835   -1.639732
H       -5.027819    0.629773   -2.584589

35
Ni-E-c_073, G=-1190.572430 a.u.
C       -4.976066    0.870892    0.377662
C       -4.719200   -0.456929    0.565842
C       -3.461627   -1.122559    0.463735
C       -4.034519    1.886890    0.035012
C       -2.226387   -0.625414    0.169793
C       -2.685705    1.821929   -0.179112
C       -1.741589    0.717187   -0.135367
H       -6.004817    1.199361    0.496539
H       -5.556531   -1.099693    0.821890
H       -3.500269   -2.192488    0.651348
H       -4.461659    2.881006   -0.074017
H       -2.232539    2.772877   -0.429508
N       -0.454071    0.893816   -0.368961
C        0.042639    2.242438   -0.672551
H       -0.157624    2.943473    0.147406
H        1.121315    2.199708   -0.816207
H       -0.401885    2.640581   -1.593504
Cl      -0.946380   -1.878497    0.162250
Ni       0.798139   -0.609904   -0.331426
C        2.171054   -1.941329   -0.345710
C        2.967225   -0.734922   -0.643915
H        2.021857   -2.662132   -1.150638
H        2.309973   -2.399428    0.635283
H        2.206582    0.195511   -0.708992
H        3.346913   -0.709280   -1.671296
C        4.008002   -0.271540    0.385559
H        3.568767   -0.318590    1.390591
H        4.823778   -1.005832    0.366839
C        4.568812    1.130445    0.118643
H        3.746235    1.861774    0.142455
H        4.985955    1.167660   -0.897093
C        5.643679    1.540042    1.130563
H        6.495584    0.851049    1.102942
H        6.021489    2.544740    0.916372
H        5.248020    1.541983    2.153067

35
Ni-E-c_074, G=-830.209473 a.u.
C       -4.977716    0.403327    0.457983
C       -4.566300   -0.892603    0.597043
C       -3.240033   -1.399240    0.453754
C       -4.177107    1.543932    0.138240
C       -2.107955   -0.720449    0.153721
C       -2.835808    1.662386   -0.106932
C       -1.783435    0.666293   -0.122729
H       -6.035716    0.601255    0.605023
H       -5.319319   -1.635076    0.843879
H       -3.103422   -2.467530    0.601660
H       -4.730861    2.478061    0.079957
H       -2.498555    2.668377   -0.327498
N       -0.518968    0.937253   -0.378193
C       -0.114886    2.315464   -0.666474
H       -0.335140    2.985925    0.174021
H        0.960064    2.338964   -0.842442
H       -0.613461    2.703367   -1.563983
F       -0.975060   -1.536324    0.092265
Ni       0.709520   -0.583989   -0.350968
C        1.976058   -2.006272   -0.347400
C        2.856508   -0.868782   -0.641377
H        1.762118   -2.713186   -1.150567
H        2.052833   -2.463666    0.641092
H        2.142605    0.123075   -0.718101
H        3.238548   -0.858051   -1.668036
C        3.908297   -0.451506    0.394534
H        3.462929   -0.487448    1.397179
H        4.692386   -1.219751    0.373338
C        4.528407    0.927660    0.139320
H        3.736905    1.692345    0.165778
H        4.950693    0.954544   -0.874604
C        5.615510    1.284250    1.158149
H        6.438284    0.560824    1.128182
H        6.035282    2.274015    0.952962
H        5.216345    1.295032    2.179220

43
Ni-E-c_075, G=-864.892449 a.u.
C        4.043767   -0.089674    1.545603
C        2.976305    0.734006    1.060671
C        1.943969    0.444715    0.216517
C        4.425613   -1.324973    1.110778
C        1.623818   -0.858340   -0.382796
C        3.817640   -2.088675    0.066458
C        2.632743   -1.885066   -0.578072
H        4.652335    0.369186    2.320348
H        3.005864    1.742277    1.457123
H        5.308131   -1.762584    1.569366
H        4.368752   -2.975388   -0.238755
C       -0.047321   -2.250454   -1.428118
H        0.191975   -3.123368   -0.808496
H       -1.127282   -2.218545   -1.573273
H        0.417994   -2.386916   -2.413688
H        2.376151   -2.626539   -1.327587
C        0.887999    2.633598    0.791054
H        0.670908    2.264674    1.794642
H        1.815850    3.217365    0.797890
H        0.078881    3.284537    0.464758
C        1.330796    2.023204   -1.519767
H        1.376966    1.204857   -2.238780
H        0.564735    2.734730   -1.832128
H        2.303816    2.526613   -1.473048
N        0.385615   -1.003168   -0.797417
N        0.969096    1.489296   -0.158373
Ni      -0.739433    0.536087   -0.415239
C       -2.077179    1.839971   -0.063441
C       -2.936636    0.679214   -0.413030
H       -2.073780    2.675899   -0.766600
H       -2.114975    2.165283    0.978646
H       -2.224317   -0.238048   -0.679684
H       -3.449481    0.795535   -1.374314
C       -3.859608    0.107987    0.673930
H       -3.295710    0.012817    1.611457
H       -4.643241    0.854856    0.856236
C       -4.501015   -1.236044    0.308208
H       -3.709484   -1.979626    0.128755
H       -5.047443   -1.131770   -0.639390
C       -5.450422   -1.754918    1.392982
H       -6.272955   -1.051907    1.568082
H       -5.889506   -2.715360    1.104765
H       -4.925865   -1.899229    2.345024

33
Ni-E-c_076, G=-766.927616 a.u.
C       -4.572033   -0.391982    0.596151
C       -3.527114   -1.261220    0.536549
C       -2.224758   -0.751505    0.206812
C       -2.052755    0.724377   -0.060844
C       -3.219204    1.582949    0.022779
C       -4.417931    1.032428    0.338569
H       -5.563846   -0.759263    0.843449
H       -3.631708   -2.323815    0.726168
H       -3.134166    2.646342   -0.164320
H       -5.300445    1.660890    0.405234
O       -1.207015   -1.481841    0.128335
N       -0.821714    1.039024   -0.344163
C       -0.397407    2.398080   -0.644019
H        0.398617    2.669121    0.058536
H        0.039847    2.403867   -1.649089
H       -1.193680    3.142412   -0.592464
Ni       0.380242   -0.546954   -0.327770
C        1.614458   -1.981164   -0.350008
C        2.526866   -0.864641   -0.663880
H        1.358513   -2.682313   -1.145083
H        1.689849   -2.440251    0.637096
H        1.856941    0.141229   -0.726647
H        2.894654   -0.879465   -1.695709
C        3.617277   -0.498818    0.353187
H        3.187811   -0.508062    1.363560
H        4.360932   -1.305597    0.324021
C        4.301417    0.846282    0.080773
H        3.549243    1.649841    0.112980
H        4.709400    0.846814   -0.939308
C        5.419836    1.154116    1.081506
H        6.204977    0.390479    1.043839
H        5.885291    2.120534    0.863993
H        5.037220    1.190101    2.108326

35
Ni-E-c_077, G=-805.842879 a.u.
C       -4.478916   -0.930783    0.602960
C       -3.183396   -1.428346    0.452434
C       -1.974660   -0.782066    0.138532
C       -4.948769    0.371321    0.482102
C       -1.784214    0.666746   -0.119890
C       -4.185468    1.504795    0.170466
C       -2.829549    1.634404   -0.087915
H       -5.226619   -1.682290    0.851985
H       -3.052561   -2.498080    0.596108
H       -6.011851    0.529366    0.644417
H       -4.743043    2.439334    0.122052
O       -0.911549   -1.515391    0.064417
N       -0.515004    0.967723   -0.388927
H       -2.512437    2.649587   -0.302691
C       -0.140544    2.343044   -0.669875
H       -0.659292    2.743047   -1.554760
H       -0.358804    3.014781    0.174695
H        0.933257    2.389975   -0.864090
Ni       0.636494   -0.590149   -0.351002
C        1.914161   -1.993601   -0.353905
C        2.796421   -0.833689   -0.654410
H        1.753249   -2.715860   -1.155047
H        2.040771   -2.461725    0.624099
H        2.121562    0.144608   -0.732567
H        3.208423   -0.849674   -1.670589
C        3.860863   -0.456963    0.385170
H        3.402212   -0.468442    1.382833
H        4.621127   -1.249907    0.383295
C        4.531975    0.899571    0.137852
H        3.765942    1.689033    0.145466
H        4.972848    0.909470   -0.869238
C        5.612742    1.230136    1.172449
H        6.411104    0.478052    1.165177
H        6.071334    2.204929    0.972260
H        5.194502    1.259617    2.185973

39
Ni-E-c_078, G=-845.477422 a.u.
C        4.517602    0.442165    0.719499
C        3.257857    1.075243    0.513384
C        2.053174    0.556571    0.124120
C        4.856943   -0.869214    0.535307
C        1.681145   -0.831778   -0.172171
C        3.998726   -1.912233    0.090268
C        2.662531   -1.892148   -0.207660
H        5.304365    1.110675    1.058234
H        3.277569    2.140087    0.709547
H        5.886859   -1.148916    0.737446
H        4.477092   -2.881899   -0.027019
O        0.957449    1.400707   -0.018658
N        0.404299   -1.048294   -0.426587
H        2.261410   -2.846732   -0.525659
C       -0.067451   -2.400611   -0.729989
H       -1.149532   -2.379006   -0.857137
H        0.372232   -2.784298   -1.659955
H        0.163051   -3.103242    0.080789
C        1.113154    2.836255    0.136291
H        1.871704    3.198211   -0.561543
H        0.144616    3.261217   -0.106433
H        1.380856    3.070069    1.169561
Ni      -0.738206    0.514378   -0.388612
C       -2.048440    1.901373   -0.390388
C       -2.901965    0.723376   -0.641610
H       -1.916549    2.602543   -1.217015
H       -2.159331    2.386557    0.582134
H       -2.177068   -0.240916   -0.707588
H       -3.309851    0.687684   -1.657781
C       -3.929956    0.316578    0.423142
H       -3.463863    0.373585    1.415541
H       -4.722289    1.076324    0.406165
C       -4.541611   -1.072999    0.206413
H       -3.742319   -1.829581    0.228496
H       -4.986094   -1.122001   -0.797197
C       -5.602226   -1.422726    1.255177
H       -6.432497   -0.707578    1.231712
H       -6.016972   -2.419782    1.076460
H       -5.180196   -1.412308    2.267068

43
Ni-E-c_079, G=-1151.534715 a.u.
C        4.513213   -0.176225    0.982399
C        3.349799    0.604448    0.685078
C        2.129508    0.256499    0.173242
C        4.732029   -1.487915    0.680053
C        1.638629   -1.071372   -0.218053
C        3.843333   -2.371548   -0.010465
C        2.546707   -2.197035   -0.397346
H        5.318044    0.361877    1.476366
H        3.472645    1.657313    0.932998
H        5.696320   -1.907668    0.954200
H        4.269918   -3.341151   -0.257893
C       -0.196940   -2.508147   -0.839008
H        0.092498   -3.287956   -0.124137
H       -1.285327   -2.453886   -0.850379
H        0.131736   -2.813190   -1.841698
H        2.115773   -3.044325   -0.917836
C        0.893536    2.628230    1.469933
H        0.671843    2.026525    2.355575
H        1.863451    3.119336    1.596760
H        0.123961    3.400644    1.375745
C        1.442157    2.649806   -1.396372
H        1.515676    2.071397   -2.321347
H        0.725623    3.462352   -1.552028
H        2.421707    3.077392   -1.158822
N        0.344444   -1.195153   -0.466323
P        0.835734    1.569920   -0.032881
Ni      -0.861426    0.346615   -0.407043
C       -2.216621    1.675434   -0.397849
C       -3.088421    0.476405   -0.643456
H       -2.151922    2.394342   -1.216947
H       -2.362515    2.168168    0.566337
H       -2.416860   -0.472488   -0.735548
H       -3.544404    0.493440   -1.639815
C       -4.109042    0.123730    0.450089
H       -3.603515    0.116749    1.425532
H       -4.846959    0.935586    0.488984
C       -4.824376   -1.213544    0.223476
H       -4.079238   -2.023009    0.187482
H       -5.312901   -1.201312   -0.760658
C       -5.862010   -1.524487    1.306999
H       -6.640577   -0.753634    1.341839
H       -6.352968   -2.484625    1.118299
H       -5.398183   -1.575514    2.299374

33
Ni-E-c_080, G=-1089.899929 a.u.
C        2.393012   -0.597828   -0.220836
C        2.002122    0.812778    0.072845
C        3.047153    1.823495    0.053422
C        4.328178    1.473101   -0.227989
C        4.688959    0.105067   -0.514046
C        3.756267   -0.894866   -0.509982
H        2.806469    2.856264    0.268344
H        5.105915    2.230173   -0.239531
H        5.726699   -0.125960   -0.734981
H        4.032451   -1.922054   -0.723709
N        0.733026    1.014826    0.327007
C        0.188213    2.332616    0.627394
H        0.899203    3.155084    0.545609
H       -0.650069    2.517648   -0.053688
H       -0.218485    2.310295    1.645943
S        1.220841   -1.805223   -0.207407
Ni      -0.477919   -0.537616    0.318907
C       -1.792827   -1.904123    0.366031
C       -2.665169   -0.739459    0.682405
H       -1.596914   -2.620888    1.165069
H       -1.930142   -2.375706   -0.609082
H       -1.986053    0.227660    0.755277
H       -3.048853   -0.767457    1.708386
C       -3.745106   -0.362783   -0.343913
H       -3.301536   -0.352161   -1.348555
H       -4.489056   -1.169686   -0.341858
C       -4.433842    0.976847   -0.057488
H       -3.681850    1.781204   -0.063099
H       -4.856807    0.958462    0.956291
C       -5.537636    1.303137   -1.068613
H       -6.322705    0.538557   -1.056961
H       -6.007043    2.265070   -0.839860
H       -5.140073    1.358647   -2.088907

35
Ni-E-c_081, G=-1128.817933 a.u.
C       -4.991201    0.828184    0.406019
C       -4.689488   -0.507529    0.583393
C       -3.446226   -1.156409    0.476919
C       -4.078499    1.845690    0.070572
C       -2.168730   -0.689878    0.173698
C       -2.718574    1.788920   -0.155773
C       -1.778824    0.702164   -0.129840
H       -6.028230    1.127491    0.535570
H       -5.521499   -1.160250    0.841220
H       -3.483086   -2.227251    0.666138
H       -4.510315    2.840640   -0.027135
H       -2.281453    2.750145   -0.399024
N       -0.487832    0.900455   -0.384537
C       -0.018385    2.247208   -0.695417
H       -0.201649    2.952899    0.128398
H        1.058121    2.218391   -0.871695
H       -0.492290    2.654762   -1.600728
S       -0.899962   -1.884744    0.152695
Ni       0.741411   -0.595719   -0.344592
C        2.127054   -1.895855   -0.360491
C        2.954779   -0.681705   -0.664960
H        2.038436   -2.630077   -1.162773
H        2.316087   -2.363210    0.608313
H        2.248461    0.244675   -0.752935
H        3.384440   -0.701871   -1.674082
C        3.999315   -0.273499    0.383489
H        3.526658   -0.276061    1.374948
H        4.774350   -1.051840    0.407709
C        4.650116    1.090457    0.123543
H        3.870285    1.866286    0.105513
H        5.106119    1.091335   -0.876865
C        5.708914    1.458830    1.168150
H        6.520450    0.721138    1.186126
H        6.153432    2.438144    0.957975
H        5.274885    1.498044    2.174727

39
Ni-E-c_082, G=-1168.466584 a.u.
C       -4.945890    1.028673   -0.098797
C       -4.713642   -0.302089   -0.290843
C       -3.463705   -0.991283   -0.193584
C       -3.984299    2.030174    0.246437
C       -2.192200   -0.514569   -0.029755
C       -2.622512    1.963596    0.305363
C       -1.706354    0.867625    0.020471
H       -5.974788    1.369691   -0.176928
H       -5.570849   -0.932314   -0.511343
H       -3.544649   -2.072611   -0.282947
H       -4.407563    3.003241    0.485349
H       -2.135598    2.886593    0.599549
N       -0.413490    1.071757   -0.137144
C        0.110690    2.442410   -0.111551
H        0.045437    2.882183    0.892779
H        1.162155    2.426140   -0.397097
H       -0.420961    3.095579   -0.813895
S       -0.894263   -1.785725    0.007055
C       -0.792336   -2.128660    1.816865
H        0.036467   -2.826876    1.952687
H       -0.606817   -1.211523    2.377336
H       -1.724908   -2.598227    2.135761
Ni       0.786811   -0.455443   -0.385093
C        2.135166   -1.764435   -0.691455
C        2.937788   -0.528173   -0.899706
H        1.931790   -2.378203   -1.569755
H        2.382963   -2.358140    0.191567
H        2.220643    0.406718   -0.780048
H        3.241382   -0.390771   -1.943472
C        4.084055   -0.246078    0.083585
H        3.723941   -0.394110    1.110703
H        4.855045   -1.008303   -0.088047
C        4.699051    1.151206   -0.060621
H        3.921800    1.910915    0.114630
H        5.039556    1.292528   -1.095596
C        5.868272    1.387312    0.900818
H        6.676698    0.668582    0.724071
H        6.283625    2.392305    0.775368
H        5.552073    1.284048    1.945707

33
Ni-E-c_083, G=-1152.108977 a.u.
C        2.459058   -0.484686   -0.227788
C        1.924066    0.786609    0.098186
C        2.900061    1.826967    0.094171
C        4.235744    1.580249   -0.206391
C        4.697421    0.298260   -0.521274
C        3.779944   -0.756580   -0.530110
H        2.589616    2.837851    0.332256
H        4.934726    2.413343   -0.193935
H        5.741482    0.116462   -0.754253
H        4.088550   -1.770389   -0.767294
N        0.600976    0.934888    0.377606
C        0.152981    2.276850    0.706084
H        0.323154    2.993602   -0.115134
H       -0.920926    2.266735    0.911883
H        0.654191    2.684219    1.600447
Cl       1.267153   -1.834056   -0.232599
Ni      -0.514472   -0.617339    0.319309
C       -1.863541   -1.979298    0.326951
C       -2.671003   -0.779540    0.657846
H       -1.728752   -2.718251    1.118186
H       -2.038791   -2.426909   -0.653490
H       -1.938560    0.160255    0.743540
H       -3.062739   -0.787276    1.681664
C       -3.726340   -0.321623   -0.358592
H       -3.283360   -0.336296   -1.363071
H       -4.529869   -1.070713   -0.360457
C       -4.315306    1.064395   -0.069901
H       -3.506574    1.809357   -0.074007
H       -4.739043    1.075288    0.944408
C       -5.392179    1.476236   -1.078944
H       -6.231036    0.769582   -1.074409
H       -5.792080    2.469913   -0.849191
H       -4.988648    1.506405   -2.098295

41
Ni-E-c_084, G=-826.423790 a.u.
C       -3.024585   -1.732856   -0.097020
C       -1.990820   -0.810295    0.002163
C       -2.199540    0.582618   -0.191694
C       -3.529511    0.984844   -0.494376
C       -4.556371    0.050363   -0.591111
C       -4.325031   -1.314283   -0.395976
H       -2.824147   -2.790843    0.058841
H       -3.747963    2.034874   -0.652504
H       -5.560641    0.397777   -0.824665
H       -5.131984   -2.036233   -0.473470
C       -1.345207    2.836907   -0.270431
H       -0.404715    3.373338   -0.143567
H       -1.728933    3.066551   -1.279640
H       -2.068323    3.252432    0.452635
C       -0.525702   -1.843304    1.656427
H        0.519388   -2.070134    1.891734
H       -0.920537   -1.150268    2.402023
H       -1.104782   -2.775963    1.695568
N       -1.129690    1.419524   -0.075668
N       -0.607954   -1.208210    0.316757
C       -0.064666   -2.122604   -0.718833
H        0.982914   -2.349757   -0.495021
H       -0.626594   -3.065707   -0.758404
H       -0.127277   -1.632734   -1.692623
Ni       0.449703    0.545330    0.323023
C        1.723686    1.934975    0.413702
C        2.630881    0.774375    0.695932
H        1.565081    2.632297    1.238442
H        1.896268    2.446428   -0.536427
H        1.987713   -0.205728    0.703979
H        3.015468    0.771200    1.723215
C        3.746336    0.490249   -0.319952
H        3.320492    0.516663   -1.332103
H        4.466300    1.318188   -0.265499
C        4.476863   -0.839902   -0.098886
H        3.752457   -1.666116   -0.159833
H        4.884566   -0.865971    0.921795
C        5.605848   -1.079442   -1.106797
H        6.364757   -0.290049   -1.045154
H        6.105997   -2.037412   -0.925783
H        5.223212   -1.091151   -2.134693

35
Ni-E-c_085, G=-805.842879 a.u.
C       -4.478916   -0.930783    0.602960
C       -3.183397   -1.428346    0.452434
C       -1.974660   -0.782066    0.138532
C       -4.948769    0.371321    0.482102
C       -1.784214    0.666746   -0.119890
C       -4.185468    1.504795    0.170466
C       -2.829549    1.634404   -0.087915
H       -5.226619   -1.682290    0.851985
H       -3.052561   -2.498080    0.596108
H       -6.011851    0.529366    0.644417
H       -4.743043    2.439334    0.122052
O       -0.911549   -1.515391    0.064417
N       -0.515004    0.967723   -0.388927
C       -0.140544    2.343044   -0.669875
H       -0.358804    3.014781    0.174695
H        0.933257    2.389975   -0.864090
H       -0.659292    2.743047   -1.554760
H       -2.512437    2.649587   -0.302691
Ni       0.636494   -0.590149   -0.351002
C        1.914161   -1.993601   -0.353905
C        2.796421   -0.833689   -0.654410
H        1.753249   -2.715860   -1.155047
H        2.040771   -2.461725    0.624099
H        2.121562    0.144608   -0.732567
H        3.208423   -0.849674   -1.670589
C        3.860863   -0.456963    0.385170
H        3.402212   -0.468442    1.382833
H        4.621127   -1.249907    0.383295
C        4.531975    0.899571    0.137852
H        3.765942    1.689033    0.145466
H        4.972848    0.909470   -0.869238
C        5.612742    1.230136    1.172449
H        6.411104    0.478052    1.165177
H        6.071334    2.204929    0.972260
H        5.194502    1.259617    2.185973

37
Ni-E-c_086, G=-806.999899 a.u.
C       -3.587503   -0.747237    0.479330
C       -2.285067   -0.401402    0.175892
C       -1.856676    0.928564   -0.084130
C       -2.867435    1.917808   -0.015671
C       -4.188264    1.580993    0.289913
C       -4.563132    0.262734    0.538633
H       -3.865097   -1.778346    0.670419
H       -2.609317    2.954158   -0.204106
H       -4.935083    2.370486    0.332751
H       -5.590914    0.006526    0.775519
C       -0.101826    2.470998   -0.640503
H        0.970955    2.478523   -0.856444
H       -0.615613    2.915801   -1.510721
H       -0.270970    3.150763    0.213026
C       -1.510601   -2.715431    0.307159
H       -0.570667   -3.248567    0.186177
H       -1.900986   -2.861441    1.320075
H       -2.242784   -3.066021   -0.428160
N       -0.536881    1.117714   -0.369190
O       -1.224479   -1.332762    0.089016
Ni       0.460856   -0.501062   -0.350582
C        1.724337   -1.942420   -0.393247
C        2.597354   -0.778003   -0.686426
H        1.572305   -2.652977   -1.208523
H        1.888848   -2.429826    0.571208
H        1.918212    0.208116   -0.738510
H        2.987552   -0.770090   -1.710894
C        3.676964   -0.409144    0.340359
H        3.236577   -0.441229    1.345629
H        4.443535   -1.195554    0.309277
C        4.330963    0.957607    0.103477
H        3.558615    1.739297    0.140061
H        4.752674    0.988144   -0.911333
C        5.428485    1.278154    1.123383
H        6.232728    0.533048    1.088257
H        5.874967    2.259926    0.931046
H        5.028891    1.287767    2.144729

41
Ni-E-c_087, G=-1113.054317 a.u.
C       -3.308703   -1.439844   -0.246149
C       -2.152795   -0.672713   -0.076314
C       -2.172934    0.756128   -0.186159
C       -3.443337    1.337132   -0.479864
C       -4.576790    0.551137   -0.644203
C       -4.535182   -0.844593   -0.531632
H       -3.248248   -2.523570   -0.153266
H       -3.536376    2.411526   -0.579254
H       -5.521917    1.042502   -0.867246
H       -5.430526   -1.444370   -0.663031
C       -1.155446    2.926002   -0.137622
H       -0.192076    3.403889    0.027744
H       -1.509961    3.227975   -1.137969
H       -1.864765    3.344487    0.596498
C       -0.709503   -2.389988    1.816906
H        0.240462   -2.879986    2.056756
H       -0.991813   -1.747139    2.655627
H       -1.480814   -3.156748    1.685818
N       -1.025913    1.483615   -0.012763
C       -0.161634   -2.618131   -1.005743
H        0.794817   -3.109707   -0.796874
H       -0.947888   -3.379456   -1.052505
H       -0.094354   -2.122524   -1.978520
P       -0.526559   -1.351574    0.294865
Ni       0.599599    0.607443    0.358689
C        1.848593    2.054562    0.476349
C        2.751366    0.898857    0.709075
H        1.660867    2.713274    1.324668
H        1.977029    2.588031   -0.467039
H        2.104426   -0.103989    0.706316
H        3.145898    0.856503    1.731375
C        3.843305    0.624297   -0.334916
H        3.400108    0.689754   -1.337630
H        4.580920    1.435490   -0.267630
C        4.549702   -0.726355   -0.166885
H        3.807350   -1.534708   -0.239915
H        4.975048   -0.790925    0.844872
C        5.656019   -0.956205   -1.201834
H        6.431425   -0.183767   -1.130627
H        6.140353   -1.928609   -1.058675
H        5.255083   -0.929746   -2.222467

35
Ni-E-c_088, G=-1128.817933 a.u.
C       -4.078499    1.845691    0.070572
C       -4.991201    0.828185    0.406017
C       -4.689489   -0.507529    0.583391
C       -2.718573    1.788920   -0.155772
C       -3.446226   -1.156409    0.476917
C       -1.778823    0.702164   -0.129840
C       -2.168731   -0.689878    0.173698
H       -4.510314    2.840641   -0.027135
H       -6.028230    1.127491    0.535568
H       -5.521500   -1.160250    0.841217
H       -2.281452    2.750146   -0.399023
H       -3.483087   -2.227251    0.666136
S       -0.899962   -1.884744    0.152696
N       -0.487831    0.900455   -0.384536
C       -0.018384    2.247208   -0.695415
H       -0.201649    2.952898    0.128399
H        1.058122    2.218391   -0.871692
H       -0.492288    2.654762   -1.600727
Ni       0.741411   -0.595719   -0.344591
C        2.127054   -1.895856   -0.360490
C        2.954779   -0.681706   -0.664960
H        2.038436   -2.630078   -1.162772
H        2.316087   -2.363210    0.608314
H        2.248460    0.244674   -0.752935
H        3.384439   -0.701872   -1.674083
C        3.999315   -0.273499    0.383488
H        3.526659   -0.276060    1.374947
H        4.774350   -1.051839    0.407708
C        4.650115    1.090457    0.123542
H        3.870285    1.866286    0.105511
H        5.106118    1.091335   -0.876867
C        5.708914    1.458830    1.168148
H        6.520450    0.721139    1.186123
H        6.153432    2.438144    0.957972
H        5.274885    1.498045    2.174725

37
Ni-E-c_089, G=-1129.998618 a.u.
C       -2.412768   -0.351794   -0.003121
C       -1.874660    0.969802   -0.060491
C       -2.830728    2.017993    0.086866
C       -4.182639    1.745690    0.258047
C       -4.677387    0.435176    0.290891
C       -3.772102   -0.616060    0.148459
H       -2.499138    3.049819    0.059941
H       -4.873174    2.580178    0.361605
H       -5.737864    0.239694    0.414203
H       -4.119830   -1.646999    0.154110
N       -0.539042    1.141877   -0.249831
C       -0.051747    2.508494   -0.302320
H       -0.254162    3.068600    0.626746
H        1.032084    2.508048   -0.450241
H       -0.495714    3.087166   -1.130567
S       -1.233407   -1.685814   -0.191915
C       -1.045496   -2.275486    1.544058
H       -1.983461   -2.740320    1.856316
H       -0.242973   -3.016925    1.557517
H       -0.801610   -1.439197    2.200755
Ni       0.538288   -0.424923   -0.472000
C        1.867778   -1.776760   -0.711820
C        2.714737   -0.552394   -0.854596
H        1.739709   -2.381958   -1.610840
H        2.071738   -2.387999    0.171813
H        2.028002    0.400251   -0.776261
H        3.107113   -0.420476   -1.869967
C        3.800956   -0.319521    0.205872
H        3.362927   -0.465205    1.202633
H        4.562243   -1.102099    0.083374
C        4.465242    1.060447    0.129431
H        3.698911    1.838801    0.256484
H        4.886357    1.205383   -0.875624
C        5.565926    1.253461    1.177745
H        6.364322    0.511262    1.055627
H        6.020074    2.247438    1.099437
H        5.167528    1.147979    2.194263

37
Ni-E-c_090, G=-1191.780894 a.u.
C        2.422416   -0.605714   -0.253595
C        2.027458    0.701940    0.030482
C        3.022562    1.687885    0.009204
C        4.346151    1.363234   -0.284031
C        4.703691    0.042953   -0.563014
C        3.734023   -0.959247   -0.549335
H        2.764084    2.719975    0.223510
H        5.098269    2.145384   -0.293873
H        5.733255   -0.212688   -0.791440
H        3.989977   -1.991465   -0.763143
N        0.626459    1.025055    0.337443
C        0.089769    1.991513   -0.672983
H       -0.958255    2.198387   -0.444116
H        0.645069    2.936088   -0.657714
H        0.163734    1.550356   -1.669106
C        0.523684    1.611839    1.711918
H       -0.525567    1.824660    1.928985
H        0.906721    0.894153    2.440309
H        1.094439    2.543669    1.793081
Cl       1.190598   -1.897731   -0.239325
Ni      -0.564232   -0.644267    0.293413
C       -1.890821   -2.015535    0.333154
C       -2.724986   -0.838861    0.651537
H       -1.694386   -2.731290    1.132320
H       -2.029392   -2.475318   -0.647014
H       -1.998346    0.120278    0.697429
H       -3.081056   -0.828991    1.687622
C       -3.807794   -0.417223   -0.352368
H       -3.392501   -0.447575   -1.368258
H       -4.592169   -1.184080   -0.314245
C       -4.419005    0.960461   -0.070144
H       -3.627936    1.725784   -0.112118
H       -4.811883    0.980645    0.955645
C       -5.534238    1.326091   -1.054803
H       -6.356693    0.603545   -1.005659
H       -5.946475    2.314785   -0.830417
H       -5.165226    1.343184   -2.087056

37
Ni-E-c_091, G=-831.415645 a.u.
C        2.284464   -0.766782   -0.253055
C        2.070496    0.580149    0.007384
C        3.184606    1.423816   -0.073017
C        4.437270    0.903036   -0.401862
C        4.598621   -0.462188   -0.654787
C        3.503174   -1.325917   -0.581259
H        3.077528    2.486500    0.120465
H        5.292163    1.568630   -0.460542
H        5.575261   -0.860151   -0.909712
H        3.587117   -2.390538   -0.770322
N        0.717733    1.032193    0.345160
C        0.229610    2.025960   -0.660396
H       -0.795480    2.308011   -0.408853
H        0.852949    2.927601   -0.663888
H        0.248520    1.575285   -1.654840
C        0.691858    1.634849    1.714221
H       -0.334391    1.922895    1.953651
H        1.041256    0.899005    2.441422
H        1.330293    2.524122    1.769334
F        1.169413   -1.611481   -0.172300
Ni      -0.469636   -0.636803    0.307494
C       -1.711915   -2.075701    0.325607
C       -2.608008   -0.955154    0.644226
H       -1.462530   -2.780439    1.120212
H       -1.797747   -2.529565   -0.663555
H       -1.912113    0.049753    0.705348
H       -2.966278   -0.956371    1.679498
C       -3.693338   -0.558816   -0.364989
H       -3.273102   -0.584432   -1.378824
H       -4.459277   -1.344314   -0.325758
C       -4.337885    0.805521   -0.091262
H       -3.564787    1.588726   -0.135966
H       -4.733961    0.821849    0.933347
C       -5.458706    1.138949   -1.080960
H       -6.264215    0.397720   -1.029689
H       -5.894403    2.119030   -0.863378
H       -5.087330    1.158807   -2.112296

39
Ni-E-c_092, G=-845.494516 a.u.
C        4.438624   -1.154128   -0.620302
C        3.148490   -1.583311   -0.454204
C        1.943366   -0.853324   -0.150130
C        4.969691    0.162217   -0.538812
C        1.873393    0.585703    0.052127
C        4.288698    1.322727   -0.268472
C        2.901952    1.493141   -0.006116
H        5.162621   -1.932836   -0.847645
H        2.958955   -2.648224   -0.561721
H        6.038847    0.252500   -0.711550
H        4.873672    2.238239   -0.248957
O        0.877694   -1.544427   -0.057618
N        0.512713    1.064588    0.351691
C        0.029781    2.017772   -0.691430
H        0.078162    1.539389   -1.671977
H       -1.008031    2.277677   -0.471402
H        0.623559    2.940375   -0.709803
H        2.619908    2.526955    0.179281
C        0.444429    1.693441    1.704783
H       -0.594231    1.959635    1.912687
H        0.787209    0.978756    2.456042
H        1.056199    2.602418    1.764867
Ni      -0.687230   -0.619694    0.337092
C       -1.924855   -2.046137    0.371413
C       -2.837692   -0.913180    0.649244
H       -1.706320   -2.737486    1.185540
H       -2.009040   -2.530621   -0.602536
H       -2.171988    0.087651    0.694368
H       -3.225039   -0.907907    1.674152
C       -3.918853   -0.577239   -0.387122
H       -3.478527   -0.611370   -1.392458
H       -4.662334   -1.383761   -0.347065
C       -4.609307    0.772907   -0.159100
H       -3.858261    1.577583   -0.203159
H       -5.028706    0.800282    0.856088
C       -5.716777    1.053981   -1.179664
H       -6.501167    0.290123   -1.131028
H       -6.186388    2.025132   -0.993553
H       -5.322849    1.062815   -2.202920

37
Ni-E-c_093, G=-807.033481 a.u.
C        4.547117   -0.521776   -0.668815
C        3.437539   -1.353621   -0.575066
C        2.169054   -0.827011   -0.238309
C        2.081968    0.564951   -0.004653
C        3.200037    1.393907   -0.100274
C        4.443161    0.856140   -0.433698
H        5.511844   -0.951173   -0.929478
H        3.513787   -2.421694   -0.756403
H        3.106874    2.462062    0.084780
H        5.315140    1.498806   -0.509064
O        1.103011   -1.604260   -0.144226
N        0.740758    1.061090    0.343168
C        0.722023    1.661733    1.700309
H        1.368812    2.548072    1.757113
H       -0.301026    1.957167    1.954912
H        1.073403    0.921629    2.422178
C        0.250451    2.041139   -0.657297
H        0.879361    2.941758   -0.681081
H        0.261429    1.577145   -1.645704
H       -0.774031    2.336298   -0.407898
Ni      -0.396938   -0.650353    0.302476
C       -1.663124   -2.048677    0.339173
C       -2.562822   -0.901724    0.663273
H       -1.469133   -2.768537    1.134703
H       -1.803650   -2.518099   -0.635970
H       -1.907742    0.081967    0.720580
H       -2.950828   -0.931040    1.688806
C       -3.663867   -0.557041   -0.348891
H       -3.231173   -0.556402   -1.358315
H       -4.400279   -1.371785   -0.328438
C       -4.368576    0.779136   -0.084615
H       -3.626971    1.591830   -0.111873
H       -4.782596    0.777424    0.933805
C       -5.485451    1.076905   -1.090411
H       -6.260856    0.301887   -1.060908
H       -5.966837    2.038182   -0.878892
H       -5.095719    1.116458   -2.114900

41
Ni-E-c_094, G=-846.684638 a.u.
C       -3.550438    0.943738   -0.487475
C       -2.252520    0.529153   -0.197496
C       -1.952623   -0.822147    0.012501
C       -2.979319   -1.763753   -0.072866
C       -4.284067   -1.363626   -0.362673
C       -4.564236   -0.013926   -0.568395
H       -3.785483    1.988057   -0.650135
H       -2.764387   -2.815736    0.087108
H       -5.074366   -2.104131   -0.426408
H       -5.576145    0.306852   -0.794178
C       -0.021831   -2.107740   -0.733184
H        1.024844   -2.327223   -0.508394
H       -0.580049   -3.050595   -0.764181
H       -0.089523   -1.622588   -1.709121
C       -1.419403    2.826639   -0.294720
H       -0.459848    3.319617   -0.170943
H       -1.803861    2.992271   -1.304128
H       -2.128926    3.182234    0.456511
N       -0.563934   -1.190241    0.314654
C       -0.469866   -1.836385    1.659374
H       -1.044071   -2.769401    1.693494
H        0.577615   -2.061122    1.874717
H       -0.857540   -1.152597    2.417374
O       -1.173313    1.413090   -0.097052
Ni       0.498781    0.545275    0.322608
C        1.747081    1.978391    0.408364
C        2.641864    0.835291    0.684501
H        1.534317    2.658204    1.235304
H        1.876513    2.481081   -0.552698
H        1.961883   -0.162303    0.686477
H        2.994769    0.798700    1.720995
C        3.747899    0.504934   -0.327595
H        3.336968    0.560490   -1.344249
H        4.496469    1.304112   -0.250598
C        4.419814   -0.855045   -0.101927
H        3.664771   -1.652661   -0.183653
H        4.807999   -0.903013    0.924772
C        5.555623   -1.126016   -1.093672
H        6.343932   -0.369604   -1.007389
H        6.011601   -2.103894   -0.910065
H        5.192825   -1.114527   -2.128237

45
Ni-E-c_095, G=-1152.735665 a.u.
C        2.232094   -0.557943   -0.206883
C        2.063580    0.827360   -0.061267
C        3.173580    1.676144   -0.201553
C        4.434937    1.160482   -0.482677
C        4.595271   -0.219433   -0.626534
C        3.502795   -1.073880   -0.489971
H        3.048712    2.749784   -0.089698
H        5.285920    1.825882   -0.589024
H        5.573615   -0.635741   -0.846086
H        3.656807   -2.141238   -0.607186
N        1.073104   -1.484532   -0.064499
P        0.385244    1.438481    0.306069
C        0.891287   -2.242184   -1.346069
H        1.796783   -2.800953   -1.604715
H        0.063977   -2.941470   -1.231280
H        0.666367   -1.538580   -2.149973
C        1.348100   -2.446627    1.052713
H        0.516075   -3.145059    1.132841
H        2.269239   -3.009536    0.869600
H        1.450464   -1.891380    1.987104
C        0.004014    2.688865   -0.995862
H       -0.979594    3.127047   -0.798374
H        0.748591    3.491229   -1.010833
H       -0.021762    2.209086   -1.978291
C        0.536109    2.443756    1.845600
H        1.265748    3.251214    1.727086
H       -0.437268    2.882812    2.087028
H        0.843662    1.805669    2.678839
Ni      -0.660684   -0.555547    0.343868
C       -1.906523   -2.029248    0.477490
C       -2.797684   -0.879453    0.712133
H       -1.702472   -2.679564    1.328274
H       -2.043265   -2.567637   -0.461550
H       -2.131364    0.134252    0.694246
H       -3.157457   -0.812652    1.744939
C       -3.897206   -0.581313   -0.318291
H       -3.475604   -0.659618   -1.329314
H       -4.644008   -1.380953   -0.230340
C       -4.576904    0.781043   -0.135152
H       -3.824253    1.578910   -0.228394
H       -4.977268    0.852544    0.885574
C       -5.703234    1.021581   -1.145532
H       -6.488514    0.263007   -1.050108
H       -6.166926    2.001101   -0.991515
H       -5.328746    0.986767   -2.175548

39
Ni-E-c_096, G=-1168.461126 a.u.
C        4.661432   -0.716448   -0.616286
C        3.423764   -1.303995   -0.498431
C        2.130188   -0.762719   -0.193354
C        5.025681    0.644518   -0.463789
C        1.873181    0.631850    0.070500
C        4.190552    1.691336   -0.156740
C        2.791950    1.661748    0.076640
H        5.474751   -1.394917   -0.861432
H        3.406822   -2.378377   -0.664782
H        6.077421    0.878727   -0.605690
H        4.646821    2.674510   -0.079211
N        0.468857    0.995948    0.367850
C       -0.056188    1.958394   -0.650752
H        0.029832    1.514271   -1.644641
H       -1.109111    2.152692   -0.436024
H        0.481378    2.914325   -0.632654
H        2.380853    2.642040    0.301547
C        0.352227    1.572078    1.744449
H       -0.701148    1.773763    1.949673
H        0.725468    0.847781    2.471458
H        0.909842    2.510903    1.848105
S        0.859665   -1.913107   -0.159115
Ni      -0.787849   -0.632004    0.324655
C       -2.139263   -1.958775    0.354299
C       -2.987408   -0.764969    0.648388
H       -1.999625   -2.677832    1.162251
H       -2.291721   -2.434283   -0.616152
H       -2.287713    0.181254    0.719953
H       -3.393955   -0.776544    1.666035
C       -4.045401   -0.377483   -0.395230
H       -3.588898   -0.391703   -1.394152
H       -4.809712   -1.165260   -0.393814
C       -4.706595    0.982028   -0.138810
H       -3.935648    1.769005   -0.144372
H       -5.143624    0.989404    0.869269
C       -5.788142    1.321979   -1.169270
H       -6.591778    0.576853   -1.157927
H       -6.237286    2.298525   -0.961735
H       -5.375715    1.351802   -2.184868

37
Ni-E-c_097, G=-1130.017943 a.u.
C        2.375609   -0.672497   -0.262369
C        2.076693    0.672597    0.016687
C        3.076693    1.649657   -0.017526
C        4.391235    1.308689   -0.330011
C        4.701275   -0.026159   -0.609948
C        3.709422   -1.000091   -0.576431
H        2.834208    2.686616    0.200754
H        5.161260    2.074155   -0.354308
H        5.722058   -0.308043   -0.855478
H        3.952557   -2.036240   -0.794019
N        0.684057    1.033210    0.349029
C        0.147586    2.005456   -0.640346
H       -0.897614    2.225177   -0.402377
H        0.713107    2.946988   -0.633316
H        0.204160    1.563587   -1.637131
C        0.607834    1.601309    1.721796
H       -0.435768    1.822544    1.965216
H        0.993934    0.866139    2.430628
H        1.192397    2.526847    1.811176
S        1.127061   -1.926862   -0.223754
Ni      -0.512177   -0.631911    0.304358
C       -1.862409   -1.953464    0.352434
C       -2.726214   -0.765323    0.674774
H       -1.731054   -2.683307    1.152335
H       -2.053650   -2.426306   -0.612886
H       -2.052395    0.183462    0.740113
H       -3.130954   -0.800602    1.693857
C       -3.812329   -0.404622   -0.348494
H       -3.365767   -0.394135   -1.352037
H       -4.555389   -1.213740   -0.350050
C       -4.511929    0.932915   -0.078073
H       -3.764857    1.741180   -0.084075
H       -4.940476    0.921453    0.934292
C       -5.612481    1.251435   -1.095538
H       -6.393314    0.481344   -1.086881
H       -6.090634    2.213251   -0.878766
H       -5.208139    1.301047   -2.113951

41
Ni-E-c_098, G=-1169.677587 a.u.
C        2.375126    0.451203    0.028262
C        1.966264   -0.888814    0.002003
C        2.923480   -1.889116    0.206407
C        4.258190   -1.556156    0.433437
C        4.658902   -0.218379    0.447076
C        3.718338    0.786530    0.233719
H        2.634606   -2.935160    0.187669
H        4.986772   -2.345313    0.590385
H        5.699751    0.041334    0.611643
H        4.024633    1.828384    0.220043
N        0.555821   -1.227349   -0.256505
C       -0.006239   -2.030022    0.872739
H       -1.060731   -2.234989    0.673020
H        0.518058   -2.985281    0.989973
H        0.081954   -1.460511    1.800275
C        0.440815   -1.998471   -1.534513
H       -0.612990   -2.215130   -1.725990
H        0.841904   -1.399718   -2.354821
H        0.990672   -2.945278   -1.481262
S        1.168800    1.752491   -0.277857
C        1.050816    2.558389    1.374360
H        2.010152    3.027312    1.601713
H        0.280862    3.328375    1.291705
H        0.784695    1.835158    2.145921
Ni      -0.581928    0.462715   -0.462609
C       -1.897761    1.810659   -0.708241
C       -2.765823    0.604666   -0.820394
H       -1.737485    2.393014   -1.616328
H       -2.052428    2.434029    0.175333
H       -2.083157   -0.356703   -0.715136
H       -3.147046    0.451350   -1.836118
C       -3.853585    0.406064    0.246656
H       -3.419097    0.571315    1.241917
H       -4.600665    1.196535    0.099515
C       -4.536602   -0.965721    0.192029
H       -3.782871   -1.754611    0.342320
H       -4.950925   -1.125052   -0.812946
C       -5.648068   -1.117847    1.235411
H       -6.435285   -0.370215    1.085578
H       -6.112745   -2.106895    1.172943
H       -5.259317   -0.994279    2.253226

31
Ni-E-c_099, G=-1171.177621 a.u.
C       -4.417272   -1.181289    0.602401
C       -5.084976    0.068129    0.504774
C       -4.535252    1.293668    0.213238
C       -3.089533   -1.483781    0.435984
C       -3.178730    1.606153   -0.058833
C       -1.958792   -0.651252    0.113849
C       -2.085068    0.778772   -0.100748
H       -5.055111   -2.027410    0.845899
H       -6.156717    0.045565    0.682733
H       -5.212562    2.142493    0.183322
H       -2.797030   -2.523278    0.559768
H       -2.981622    2.655233   -0.263687
O       -0.833019   -1.234514    0.025493
Cl      -0.546791    1.577301   -0.482789
Ni       0.788595   -0.402968   -0.384351
C        1.955048   -1.875829   -0.348013
C        2.923244   -0.795320   -0.649565
H        1.697954   -2.577716   -1.141592
H        1.984034   -2.321725    0.647196
H        2.309583    0.227131   -0.751179
H        3.325645   -0.852300   -1.666996
C        3.997345   -0.469976    0.398689
H        3.532788   -0.434269    1.392763
H        4.697676   -1.315117    0.411009
C        4.759707    0.832037    0.124019
H        4.050019    1.673227    0.113434
H        5.202462    0.788862   -0.880516
C        5.857340    1.102799    1.157884
H        6.602245    0.298844    1.164353
H        6.379937    2.038879    0.937551
H        5.441272    1.182033    2.169165

31
Ni-E-c_100, G=-810.815741 a.u.
C       -4.482896   -0.794210    0.631702
C       -4.996186    0.507031    0.381657
C       -4.310269    1.628058   -0.026856
C       -3.198823   -1.276433    0.536856
C       -2.923863    1.751145   -0.296129
C       -1.989031   -0.608237    0.155850
C       -1.964424    0.786789   -0.209992
H       -5.223913   -1.524244    0.948073
H       -6.065533    0.624636    0.534085
H       -4.888804    2.536972   -0.164001
H       -3.034987   -2.322983    0.780296
H       -2.566085    2.728403   -0.611238
O       -0.901091   -1.272273    0.141051
F       -0.690007    1.196873   -0.534975
Ni       0.705449   -0.464356   -0.350793
C        1.954154   -1.847864   -0.214872
C        2.859242   -0.739433   -0.621140
H        1.735570   -2.629481   -0.943246
H        2.025896   -2.209932    0.812042
H        2.191517    0.227280   -0.798489
H        3.257707   -0.865278   -1.633933
C        3.924571   -0.275127    0.382627
H        3.466277   -0.175777    1.375356
H        4.665396   -1.081460    0.459534
C        4.619556    1.033727   -0.012243
H        3.868488    1.834656   -0.088543
H        5.057385    0.924742   -1.013923
C        5.708900    1.447349    0.982329
H        6.493292    0.684880    1.050459
H        6.182428    2.385329    0.675970
H        5.296010    1.593777    1.987402

35
Ni-E-c_101, G=-826.082737 a.u.
C       -4.455057   -1.064545    0.586221
C       -4.990512    0.241371    0.487753
C       -4.309040    1.403661    0.206477
C       -3.157582   -1.493368    0.430448
C       -2.929225    1.592503   -0.051191
C       -1.962254   -0.770313    0.125664
C       -1.907687    0.671923   -0.089645
H       -5.174080   -1.846226    0.819078
H       -6.060285    0.332253    0.653503
H       -4.900518    2.314643    0.174112
H       -2.966129   -2.556355    0.550982
H       -2.655353    2.623611   -0.245232
O       -0.612161    1.052481   -0.360506
O       -0.879758   -1.441334    0.039122
C       -0.287018    2.439064   -0.618255
H       -0.820747    2.790666   -1.505045
H       -0.528947    3.049676    0.255527
H        0.786014    2.456036   -0.798425
Ni       0.700306   -0.549119   -0.359731
C        1.938127   -1.957649   -0.379935
C        2.853977   -0.823349   -0.662123
H        1.718318   -2.653325   -1.190148
H        2.013254   -2.433710    0.598915
H        2.190043    0.168351   -0.722559
H        3.247827   -0.832208   -1.684418
C        3.926932   -0.482170    0.381076
H        3.476830   -0.503281    1.382232
H        4.667358   -1.292107    0.355351
C        4.623235    0.863271    0.143236
H        3.873417    1.669526    0.171481
H        5.052626    0.877211   -0.867977
C        5.721270    1.152804    1.171574
H        6.503978    0.386357    1.139823
H        6.195275    2.120291    0.978106
H        5.316901    1.175539    2.190425

33
Ni-E-c_102, G=-1053.529199 a.u.
C       -4.512692   -1.072775    0.576176
C       -3.301304   -1.687079    0.438726
C       -2.132407   -0.900351    0.161821
C       -2.291067    0.573878    0.046615
C       -3.595449    1.156186    0.200331
C       -4.669248    0.357268    0.456679
H       -5.394897   -1.672439    0.781690
H       -3.180164   -2.761304    0.525800
H       -3.715963    2.231226    0.112431
H       -5.658055    0.788140    0.575443
O       -0.998609   -1.458223    0.020398
C       -1.021876    3.157814   -0.403785
H       -1.444408    3.573028    0.518084
H       -0.049636    3.621616   -0.586927
H       -1.690814    3.395035   -1.238788
P       -0.800409    1.342987   -0.251079
Ni       0.579005   -0.464037   -0.360063
C        1.748094   -1.956478   -0.513961
C        2.707037   -0.861231   -0.731849
H        1.433815   -2.562487   -1.363641
H        1.774487   -2.490796    0.436563
H        2.087823    0.180315   -0.712641
H        3.074860   -0.807978   -1.762550
C        3.808260   -0.632387    0.314410
H        3.371216   -0.696410    1.319476
H        4.510541   -1.471108    0.225452
C        4.560118    0.693494    0.146660
H        3.849147    1.528897    0.237425
H        4.975167    0.749675   -0.868989
C        5.685533    0.866965    1.171631
H        6.431326    0.069261    1.079232
H        6.200786    1.821988    1.029123
H        5.297644    0.845534    2.196864

39
Ni-E-c_103, G=-1132.127180 a.u.
C        4.333642   -1.648471   -0.541606
C        3.001790   -1.885825   -0.333938
C        1.906564   -0.971617   -0.097231
C        5.039837   -0.413308   -0.586475
C        2.036536    0.478120   -0.035688
C        4.530145    0.850619   -0.428420
C        3.179927    1.228762   -0.182681
H        4.945259   -2.534403   -0.695167
H        2.673486   -2.922058   -0.339923
H        6.108846   -0.489422   -0.768108
H        5.235528    1.674617   -0.497424
O        0.768219   -1.524745    0.062049
C        0.222598    2.529267   -1.093379
H        0.147107    2.000541   -2.047810
H       -0.702543    3.094698   -0.941167
H        1.058653    3.234871   -1.136630
H        3.047446    2.306537   -0.098637
C        0.700607    2.370303    1.768635
H       -0.214048    2.931257    1.986704
H        0.929233    1.740382    2.632993
H        1.517662    3.082596    1.614397
P        0.402598    1.314090    0.284518
Ni      -0.834026   -0.585722    0.392461
C       -1.988308   -2.106376    0.516966
C       -2.953568   -1.016068    0.708321
H       -1.708492   -2.713137    1.377565
H       -2.005503   -2.647995   -0.429209
H       -2.336127    0.039509    0.698224
H       -3.347902   -0.953996    1.728558
C       -4.030976   -0.789456   -0.361579
H       -3.572538   -0.865455   -1.356373
H       -4.741191   -1.622579   -0.282024
C       -4.779950    0.541692   -0.225725
H       -4.062625    1.372615   -0.307350
H       -5.218388    0.610770    0.779402
C       -5.880493    0.712227   -1.277865
H       -6.632596   -0.080772   -1.195577
H       -6.394263    1.671396   -1.157805
H       -5.469096    0.677634   -2.293724

29
Ni-E-c_104, G=-1070.477808 a.u.
C       -2.217348   -0.641504    0.202858
C       -2.221386    0.840084   -0.091221
C       -3.460795    1.549794   -0.009445
C       -4.598703    0.877488    0.331074
C       -4.594447   -0.547977    0.615695
C       -3.456602   -1.289174    0.557913
H       -3.471629    2.613894   -0.220354
H       -5.542060    1.411147    0.395068
H       -5.535698   -1.020386    0.880462
H       -3.433465   -2.353258    0.766133
O       -1.139810   -1.279613    0.133382
S       -0.768815    1.549640   -0.491378
Ni       0.473255   -0.410876   -0.344803
C        1.652636   -1.901970   -0.292676
C        2.607312   -0.837379   -0.643288
H        1.355097   -2.617066   -1.060276
H        1.680861   -2.311649    0.718245
H        1.978897    0.192508   -0.762702
H        2.980478   -0.911764   -1.670712
C        3.697924   -0.462252    0.371467
H        3.254484   -0.401576    1.373921
H        4.408669   -1.298343    0.394119
C        4.436673    0.839674    0.037794
H        3.716874    1.671792    0.016609
H        4.857778    0.768924   -0.974374
C        5.553400    1.155021    1.038027
H        6.308161    0.360507    1.052871
H        6.059065    2.089486    0.775978
H        5.158902    1.262139    2.055291

31
Ni-E-c_105, G=-1109.421194 a.u.
C       -4.437744   -1.047069    0.640682
C       -5.043013    0.208980    0.507145
C       -4.412167    1.399772    0.169069
C       -3.110968   -1.406965    0.476195
C       -3.063789    1.645130   -0.114425
C       -1.960217   -0.644640    0.128060
C       -1.946103    0.799128   -0.149251
H       -5.103371   -1.863899    0.913615
H       -6.114271    0.254487    0.686570
H       -5.053245    2.277588    0.113996
H       -2.867602   -2.454953    0.633487
H       -2.831987    2.680650   -0.352807
O       -0.859067   -1.304375    0.059418
S       -0.409000    1.490515   -0.551138
Ni       0.731932   -0.455710   -0.381144
C        1.938597   -1.931165   -0.300319
C        2.867533   -0.825942   -0.632830
H        1.734372   -2.671144   -1.074180
H        2.007021   -2.353857    0.703109
H        2.233599    0.183485   -0.775081
H        3.293263   -0.901011   -1.640309
C        3.922178   -0.434678    0.411599
H        3.443003   -0.386873    1.398336
H        4.658077   -1.248816    0.460517
C        4.636806    0.889747    0.116875
H        3.894252    1.699197    0.072934
H        5.097982    0.840303   -0.879888
C        5.706182    1.234674    1.158489
H        6.482012    0.460415    1.202691
H        6.197111    2.185653    0.923936
H        5.268440    1.323578    2.160232

35
Ni-E-c_106, G=-1149.066235 a.u.
C       -4.419011   -1.271336    0.656304
C       -5.093314   -0.060194    0.337878
C       -4.541800    1.114137   -0.111285
C       -3.085298   -1.574813    0.583757
C       -3.173503    1.402245   -0.364961
C       -1.953960   -0.778148    0.170007
C       -2.050000    0.618920   -0.228081
H       -5.059576   -2.077971    1.004584
H       -6.172310   -0.074013    0.467713
H       -5.226925    1.934786   -0.305813
H       -2.786525   -2.578197    0.876183
H       -2.992583    2.410685   -0.731307
O       -0.829698   -1.374374    0.178247
S       -0.468155    1.385472   -0.668103
C       -0.161676    2.461005    0.798070
H       -0.136572    1.872174    1.716060
H        0.809732    2.931631    0.628348
H       -0.931411    3.233105    0.850860
Ni       0.768803   -0.550640   -0.349605
C        1.923418   -2.045832   -0.212308
C        2.888431   -1.011551   -0.635005
H        1.633314   -2.809839   -0.933432
H        1.977368   -2.402806    0.816962
H        2.278616    0.017267   -0.802322
H        3.254535   -1.152495   -1.657862
C        4.000836   -0.606974    0.342993
H        3.573486   -0.489895    1.347719
H        4.699897   -1.451291    0.399264
C        4.757404    0.664154   -0.061385
H        4.050761    1.506648   -0.115602
H        5.163255    0.538567   -1.074498
C        5.892840    1.011020    0.906895
H        6.635132    0.205854    0.950418
H        6.410282    1.923592    0.594426
H        5.514886    1.171751    1.923636

29
Ni-E-c_107, G=-1132.721885 a.u.
C       -2.454919   -0.302579    0.216511
C       -1.837461    0.885201   -0.233191
C       -2.715869    1.991910   -0.357420
C       -4.067447    1.881696   -0.052592
C       -4.623192    0.673311    0.390543
C       -3.798600   -0.444103    0.528264
H       -2.289299    2.929804   -0.700726
H       -4.705643    2.755111   -0.161768
H       -5.680170    0.598849    0.625617
H       -4.190233   -1.398081    0.868213
O       -0.558661    0.965107   -0.514543
Cl      -1.333812   -1.708693    0.372172
Ni       0.482856   -0.585241   -0.300889
C        1.873488   -1.888498   -0.206257
C        2.644340   -0.694950   -0.650916
H        1.759048   -2.699435   -0.927528
H        2.070775   -2.242582    0.807927
H        1.890211    0.202985   -0.826953
H        3.041053   -0.791814   -1.668351
C        3.682352   -0.113795    0.319579
H        3.236377   -0.049158    1.320920
H        4.508979   -0.833771    0.391290
C        4.225709    1.258496   -0.096231
H        3.391975    1.971619   -0.164153
H        4.654539    1.188459   -1.106000
C        5.282934    1.798174    0.872460
H        6.145126    1.123071    0.936368
H        5.650430    2.778944    0.551451
H        4.872920    1.910493    1.883486

29
Ni-E-c_108, G=-772.350670 a.u.
C       -2.349698   -0.445201    0.246994
C       -1.919106    0.794342   -0.253101
C       -2.939428    1.767411   -0.353044
C       -4.248089    1.469213    0.027094
C       -4.605833    0.207633    0.518741
C       -3.625099   -0.785884    0.633617
H       -2.671506    2.748626   -0.733580
H       -5.009361    2.240166   -0.062273
H       -5.629218   -0.006223    0.809497
H       -3.843900   -1.781194    1.007537
O       -0.659096    0.985677   -0.587633
F       -1.305479   -1.411005    0.338230
Ni       0.358821   -0.573727   -0.291076
C        1.665599   -1.947081   -0.094256
C        2.503010   -0.828198   -0.589357
H        1.504480   -2.788490   -0.770270
H        1.813457   -2.248678    0.944979
H        1.786797    0.104146   -0.830171
H        2.902254   -0.990816   -1.597253
C        3.549397   -0.231274    0.361307
H        3.096396   -0.102675    1.353127
H        4.349824   -0.974766    0.476779
C        4.143031    1.099649   -0.116086
H        3.335198    1.836882   -0.226519
H        4.577358    0.965568   -1.116964
C        5.210368    1.649504    0.835602
H        6.048272    0.949433    0.940422
H        5.613776    2.600347    0.470842
H        4.796346    1.824986    1.835916

33
Ni-E-c_109, G=-787.617563 a.u.
C       -3.466529   -1.247876    0.539851
C       -2.198938   -0.738172    0.205100
C       -2.116837    0.653340   -0.036634
C       -3.210113    1.503056    0.041878
C       -4.460026    0.964156    0.377131
C       -4.575900   -0.404871    0.622884
H       -3.550921   -2.313862    0.729279
H       -3.111358    2.566619   -0.150484
H       -5.325837    1.615954    0.442543
H       -5.543807   -0.826024    0.883122
O       -1.122323   -1.508943    0.114926
O       -0.808735    1.059352   -0.360044
C       -0.574155    2.431119   -0.662257
H        0.488091    2.520944   -0.892766
H       -1.169446    2.740491   -1.528757
H       -0.820770    3.061760    0.199358
Ni       0.386823   -0.576830   -0.332611
C        1.647309   -1.960667   -0.351248
C        2.556054   -0.816096   -0.675376
H        1.456479   -2.684457   -1.144013
H        1.776704   -2.424177    0.628171
H        1.905542    0.161671   -0.754027
H        2.958022   -0.861633   -1.694694
C        3.642349   -0.467523    0.351001
H        3.192829   -0.452849    1.352749
H        4.374332   -1.286503    0.350801
C        4.357440    0.862092    0.082144
H        3.618640    1.677634    0.087526
H        4.788838    0.845995   -0.928866
C        5.458021    1.166998    1.103592
H        6.230318    0.388375    1.097056
H        5.947199    2.123411    0.888300
H        5.050529    1.221294    2.120371

37
Ni-E-c_110, G=-1093.666027 a.u.
C        4.489906   -1.122098   -0.664858
C        3.269656   -1.752883   -0.475913
C        2.101689   -1.001069   -0.185651
C        2.237333    0.414516   -0.097977
C        3.483555    1.031272   -0.293226
C        4.614883    0.275365   -0.576636
H        5.368314   -1.724729   -0.886116
H        3.175256   -2.832650   -0.544578
H        3.565858    2.115047   -0.221894
H        5.577560    0.754918   -0.727183
O        0.952228   -1.626490   -0.009917
C        0.981484    2.296149    1.778675
H        1.818569    2.986499    1.627512
H        0.083456    2.875571    2.018955
H        1.212167    1.643917    2.625887
C        0.432120    2.532921   -1.041065
H        1.286978    3.215053   -1.104670
H        0.308724    2.033282   -2.006235
H       -0.471087    3.116337   -0.831904
P        0.684200    1.256197    0.276026
Ni      -0.571412   -0.642741    0.368164
C       -1.780150   -2.116362    0.483966
C       -2.707944   -0.988467    0.719568
H       -1.533727   -2.761935    1.325926
H       -1.856238   -2.641551   -0.468371
H       -2.076322    0.036651    0.727017
H       -3.103915   -0.953713    1.741532
C       -3.797129   -0.722787   -0.329039
H       -3.348091   -0.780732   -1.329483
H       -4.524976   -1.543025   -0.267094
C       -4.519641    0.619210   -0.160311
H       -3.786157    1.436172   -0.226654
H       -4.951234    0.675559    0.849240
C       -5.622760    0.839348   -1.200715
H       -6.389722    0.058002   -1.136039
H       -6.118740    1.805772   -1.057234
H       -5.215970    0.820580   -2.219175

31
Ni-E-c_111, G=-1109.428235 a.u.
C       -4.668968   -0.167914    0.539099
C       -4.869786    1.169470    0.228682
C       -3.895556    2.090868   -0.185147
C       -3.484960   -0.918041    0.520533
C       -2.538784    1.910474   -0.382342
C       -2.172320   -0.566758    0.193130
C       -1.706917    0.761235   -0.234228
H       -5.553872   -0.724148    0.842326
H       -5.886396    1.545091    0.314118
H       -4.257468    3.098556   -0.381232
H       -3.602678   -1.959984    0.811621
H       -1.972868    2.779454   -0.709422
O       -0.464059    0.913575   -0.497278
S       -0.945244   -1.800234    0.291076
Ni       0.723939   -0.573128   -0.326938
C        2.154135   -1.807371   -0.254758
C        2.932610   -0.588754   -0.667826
H        2.084804   -2.608071   -0.993155
H        2.366865   -2.186086    0.747468
H        2.195235    0.297206   -0.834537
H        3.362152   -0.682984   -1.672691
C        3.961973   -0.053140    0.337714
H        3.490278    0.012207    1.327558
H        4.766809   -0.795892    0.425699
C        4.556653    1.308109   -0.042486
H        3.745712    2.046074   -0.126059
H        5.012877    1.239409   -1.040410
C        5.599624    1.807613    0.962827
H        6.440364    1.107575    1.042884
H        6.004220    2.781896    0.666508
H        5.163814    1.917685    1.963401

33
Ni-E-c_112, G=-1110.610663 a.u.
C       -2.260415    0.596929   -0.218115
C       -2.187512   -0.744774    0.242960
C       -3.412229   -1.357654    0.610687
C       -4.613423   -0.670511    0.510340
C       -4.663879    0.650974    0.037633
C       -3.478811    1.277387   -0.333405
H       -3.375620   -2.382225    0.968873
H       -5.534671   -1.171967    0.798328
H       -5.611722    1.173718   -0.046703
H       -3.488885    2.295360   -0.715864
O       -1.057078   -1.415393    0.337580
S       -0.715850    1.366978   -0.684016
C       -0.321469    2.374071    0.808578
H        0.663784    2.822871    0.653996
H       -1.068641    3.163739    0.913636
H       -0.312096    1.743995    1.699790
Ni       0.469633   -0.601940   -0.288514
C        1.658741   -2.054335   -0.083300
C        2.604291   -1.032123   -0.608436
H        1.393029   -2.882834   -0.739348
H        1.771678   -2.346330    0.961615
H        1.996345   -0.037431   -0.837640
H        2.969271   -1.258944   -1.617165
C        3.735788   -0.566468    0.318729
H        3.320417   -0.368909    1.316066
H        4.435972   -1.404624    0.435036
C        4.491520    0.669206   -0.184764
H        3.785451    1.505316   -0.297157
H        4.888911    0.468023   -1.189650
C        5.635915    1.089682    0.743253
H        6.377330    0.288054    0.845784
H        6.153965    1.975649    0.359871
H        5.264870    1.328040    1.747581

33
Ni-E-c_113, G=-1172.362709 a.u.
C        4.340986    1.478760   -0.218410
C        3.010337    1.793108    0.070466
C        2.046783    0.783914    0.069588
C        2.450037   -0.521836   -0.222809
C        3.767591   -0.847677   -0.511397
C        4.723218    0.170169   -0.508151
H        5.079860    2.273401   -0.214043
H        2.740976    2.818122    0.292631
H        4.039953   -1.874103   -0.733182
H        5.757996   -0.066400   -0.731288
O        0.699093    0.999231    0.344180
C        0.284838    2.356140    0.647499
H       -0.788110    2.309472    0.822714
H        0.796712    2.707352    1.546610
H        0.496982    3.006790   -0.204161
Cl       1.224153   -1.816559   -0.223746
Ni      -0.565773   -0.590066    0.318641
C       -1.892319   -1.943139    0.347719
C       -2.728794   -0.765392    0.666354
H       -1.694402   -2.660767    1.145107
H       -2.019423   -2.397276   -0.636752
H       -1.999869    0.183718    0.730265
H       -3.094859   -0.765078    1.698988
C       -3.797417   -0.333554   -0.348125
H       -3.371169   -0.363305   -1.359296
H       -4.587888   -1.094623   -0.319635
C       -4.399020    1.048503   -0.066435
H       -3.599691    1.805493   -0.098560
H       -4.802723    1.068294    0.955077
C       -5.499935    1.427736   -1.061976
H       -6.329621    0.712811   -1.024629
H       -5.905183    2.419263   -0.837698
H       -5.119088    1.445947   -2.089792

33
Ni-E-c_114, G=-811.994979 a.u.
C       -4.456948    1.017136    0.337576
C       -3.197423    1.533806    0.009024
C       -2.108704    0.667417   -0.050144
C       -2.324999   -0.680005    0.221322
C       -3.549016   -1.218511    0.546778
C       -4.637535   -0.339912    0.604269
H       -5.303661    1.694019    0.383010
H       -3.081641    2.591669   -0.194400
H       -3.645922   -2.280189    0.746389
H       -5.619966   -0.723437    0.857077
O       -0.799800    1.017483   -0.359021
F       -1.198057   -1.513358    0.147618
C       -0.520986    2.405920   -0.663707
H        0.545520    2.456622   -0.875065
H       -1.094737    2.713309   -1.541532
H       -0.764152    3.029019    0.200473
Ni       0.465460   -0.570994   -0.335673
C        1.707803   -1.991976   -0.338110
C        2.609705   -0.870928   -0.656484
H        1.461409   -2.700380   -1.130703
H        1.782141   -2.439019    0.655264
H        1.917095    0.122808   -0.737208
H        2.980226   -0.886476   -1.687364
C        3.681795   -0.469379    0.364991
H        3.247159   -0.485720    1.372767
H        4.447026   -1.256225    0.341557
C        4.329884    0.892568    0.087553
H        3.555395    1.674965    0.114811
H        4.741017    0.899339   -0.931155
C        5.435763    1.234925    1.090891
H        6.242122    0.493563    1.058578
H        5.874282    2.212951    0.870120
H        5.048687    1.265009    2.116083

41
Ni-E-c_115, G=-1133.331475 a.u.
C       -2.745598    2.307128   -0.010813
C       -1.873945    1.220391   -0.059496
C       -2.334634   -0.088037    0.172714
C       -3.693076   -0.284453    0.456267
C       -4.575054    0.793657    0.508109
C       -4.095252    2.081983    0.274124
H       -2.402586    3.318609   -0.188000
H       -4.065678   -1.289011    0.638026
H       -5.624729    0.629893    0.728420
H       -4.771945    2.930072    0.311449
C       -1.730563   -2.641483   -1.166386
H       -1.038098   -3.486549   -1.229952
H       -2.722724   -3.016553   -0.895303
H       -1.785337   -2.158908   -2.145849
C       -0.004238    2.695719   -0.590873
H        1.060981    2.581898   -0.784647
H       -0.497961    3.123935   -1.467099
H       -0.156839    3.327840    0.287785
C       -1.188427   -2.340914    1.686321
H       -2.195697   -2.726108    1.874907
H       -0.487400   -3.180971    1.663024
H       -0.903593   -1.669293    2.500566
O       -0.509181    1.364123   -0.337980
P       -1.114643   -1.442067    0.083912
Ni       0.659945   -0.308887   -0.377142
C        1.922961   -1.695143   -0.465073
C        2.861904   -0.550455   -0.736959
H        1.752912   -2.386612   -1.292451
H        2.076113   -2.215322    0.483231
H        2.251314    0.438953   -0.779581
H        3.262083   -0.581911   -1.756556
C        3.958738   -0.291890    0.307874
H        3.506503   -0.271562    1.308861
H        4.639262   -1.153065    0.292223
C        4.751903    0.997852    0.065549
H        4.063280    1.856793    0.084172
H        5.185502    0.973055   -0.943634
C        5.864165    1.214231    1.096766
H        6.588760    0.392163    1.074920
H        6.408781    2.142755    0.898252
H        5.458401    1.275247    2.113609

35
Ni-E-c_116, G=-1149.051034 a.u.
C       -4.680012   -0.620031    0.568060
C       -5.038686    0.731736    0.396472
C       -4.192553    1.774590    0.083719
C       -3.437204   -1.214086    0.466286
C       -2.798219    1.755444   -0.135202
C       -2.148067   -0.688036    0.167241
C       -1.892051    0.709257   -0.103629
H       -5.493966   -1.297120    0.814668
H       -6.089959    0.974264    0.524207
H       -4.648770    2.756346   -0.010147
H       -3.425953   -2.286439    0.644807
H       -2.389654    2.731614   -0.365339
O       -0.560543    0.968570   -0.356427
C       -0.114437    2.321862   -0.638802
H       -0.587470    2.690652   -1.552200
H       -0.328881    2.973134    0.211984
H        0.960860    2.246747   -0.783859
S       -0.872015   -1.840475    0.146050
Ni       0.799812   -0.576252   -0.344919
C        2.153466   -1.882081   -0.375199
C        3.000142   -0.685006   -0.670255
H        2.006707   -2.600251   -1.182659
H        2.298565   -2.354730    0.597690
H        2.296840    0.252029   -0.751300
H        3.410526   -0.702413   -1.686159
C        4.050224   -0.291587    0.378683
H        3.587084   -0.301450    1.374377
H        4.816210   -1.077790    0.384842
C        4.708907    1.068342    0.118238
H        3.934792    1.851987    0.115338
H        5.152725    1.071090   -0.886824
C        5.782174    1.417220    1.154335
H        6.588209    0.674627    1.152917
H        6.229603    2.393823    0.943705
H        5.362280    1.452219    2.166593

33
Ni-E-c_117, G=-1110.604269 a.u.
C       -4.386003    1.424333    0.271368
C       -3.064288    1.756962   -0.042020
C       -2.095552    0.756682   -0.059031
C       -2.399920   -0.585774    0.229030
C       -3.734778   -0.888043    0.540290
C       -4.717051    0.101406    0.561935
H       -5.143495    2.202304    0.285301
H       -2.812959    2.787198   -0.266774
H       -3.991617   -1.919076    0.766083
H       -5.741858   -0.164388    0.806328
O       -0.749037    1.014621   -0.363674
C       -0.375785    2.357315   -0.683612
H        0.693930    2.337577   -0.891210
H       -0.917714    2.705356   -1.569331
H       -0.575426    3.023141    0.162657
S       -1.156009   -1.849013    0.201089
Ni       0.503632   -0.574484   -0.333487
C        1.851175   -1.879830   -0.366618
C        2.719404   -0.691949   -0.688452
H        1.720528   -2.612279   -1.164213
H        2.031070   -2.347585    0.603184
H        2.045257    0.250293   -0.777025
H        3.139552   -0.740442   -1.700500
C        3.786854   -0.320649    0.350019
H        3.322360   -0.299226    1.345018
H        4.530323   -1.129104    0.372590
C        4.489084    1.014668    0.076062
H        3.740149    1.820927    0.059933
H        4.935878    0.991969   -0.928145
C        5.570296    1.346961    1.109671
H        6.352458    0.578338    1.124460
H        6.050613    2.306912    0.889762
H        5.147088    1.408375    2.119644

37
Ni-E-c_118, G=-1150.261358 a.u.
C       -4.298587    1.647994    0.112500
C       -2.941703    1.979906    0.056023
C       -1.993232    0.960792   -0.011628
C       -2.401774   -0.382088   -0.018749
C       -3.762029   -0.698944    0.019039
C       -4.714141    0.317355    0.093861
H       -5.031827    2.446814    0.161914
H       -2.648389    3.022301    0.059382
H       -4.070293   -1.739779   -0.015547
H       -5.769863    0.069894    0.126011
O       -0.621537    1.201094   -0.083282
C       -0.166016    2.573562   -0.015566
H        0.921538    2.529426   -0.031816
H       -0.532169    3.133056   -0.880211
H       -0.505410    3.031993    0.916591
S       -1.177407   -1.693456   -0.129975
C       -1.059978   -2.255233    1.623061
H       -0.274469   -3.013404    1.659215
H       -0.818792   -1.423420    2.285725
H       -2.014699   -2.704940    1.902786
Ni       0.581899   -0.402503   -0.417581
C        1.880688   -1.719792   -0.778852
C        2.739374   -0.506571   -0.905863
H        1.655957   -2.272167   -1.692016
H        2.079922   -2.369731    0.076250
H        2.059187    0.444141   -0.745728
H        3.064828   -0.328295   -1.936717
C        3.879295   -0.331422    0.109206
H        3.497789   -0.527848    1.120242
H        4.622380   -1.111664   -0.099946
C        4.548890    1.047069    0.057859
H        3.797844    1.824061    0.270501
H        4.908863    1.238231   -0.962286
C        5.711976    1.178799    1.046258
H        6.495715    0.442663    0.834280
H        6.165449    2.173205    0.987782
H        5.377481    1.023539    2.078819

37
Ni-E-c_119, G=-1478.419077 a.u.
C        4.609622    0.880622   -0.459683
C        3.350319    1.404467   -0.171841
C        2.223805    0.571147   -0.058826
C        2.435211   -0.796601   -0.249186
C        3.674805   -1.353330   -0.537018
C        4.770982   -0.494453   -0.641673
H        5.464125    1.544646   -0.541785
H        3.240007    2.476353   -0.032593
H        3.786839   -2.423211   -0.676053
H        5.749534   -0.907219   -0.865914
P        0.545285    1.215032    0.319673
C        0.225191    2.500059   -0.962533
H       -0.739132    2.976339   -0.758492
H        1.003734    3.269282   -0.963426
H        0.180600    2.035608   -1.951623
C        0.741133    2.173622    1.881868
H       -0.213156    2.647510    2.133173
H        1.019799    1.501107    2.698007
H        1.504870    2.951250    1.782591
Cl       1.051472   -1.945189   -0.123580
Ni      -0.741030   -0.660702    0.346336
C       -2.027811   -2.104729    0.436186
C       -2.882741   -0.940680    0.679144
H       -1.794961   -2.761311    1.274480
H       -2.113039   -2.608982   -0.527219
H       -2.167468    0.060674    0.701205
H       -3.251435   -0.876562    1.708744
C       -3.942602   -0.570226   -0.367906
H       -3.504814   -0.652756   -1.371234
H       -4.728510   -1.334133   -0.306937
C       -4.558550    0.820116   -0.170825
H       -3.766009    1.581332   -0.235717
H       -4.974340    0.892737    0.843527
C       -5.652153    1.131913   -1.197422
H       -6.475337    0.411673   -1.129372
H       -6.069787    2.130292   -1.033928
H       -5.260261    1.096199   -2.220772

39
Ni-E-c_120, G=-1455.097443 a.u.
C        4.646312   -1.189882   -0.597331
C        3.350492   -1.618044   -0.428719
C        2.138727   -0.893688   -0.162781
C        5.175908    0.125456   -0.556703
C        2.060305    0.539206   -0.013849
C        4.485368    1.292183   -0.333665
C        3.094742    1.452258   -0.094165
H        5.371313   -1.976973   -0.790039
H        3.205924   -2.692844   -0.508198
H        6.246913    0.212197   -0.721134
H        5.063654    2.212488   -0.338811
C        0.094041    2.480272   -0.990546
H        0.065902    1.995402   -1.970597
H       -0.873635    2.963549   -0.820886
H        0.871820    3.250537   -0.990521
H        2.810022    2.492651    0.050976
C        0.557391    2.209535    1.867623
H       -0.399659    2.687460    2.100919
H        0.822270    1.552535    2.701037
H        1.319294    2.988743    1.765092
S        0.748174   -1.907775   -0.032434
P        0.347293    1.211925    0.327757
Ni      -0.950112   -0.608335    0.372221
C       -2.218538   -2.048029    0.458140
C       -3.110923   -0.887230    0.674969
H       -2.023296   -2.703398    1.306487
H       -2.307306   -2.574005   -0.492943
H       -2.449583    0.114714    0.709786
H       -3.523525   -0.850447    1.689369
C       -4.162124   -0.582142   -0.402734
H       -3.689146   -0.635608   -1.392398
H       -4.905643   -1.388894   -0.370143
C       -4.861860    0.770610   -0.226380
H       -4.111514    1.575410   -0.261739
H       -5.315668    0.817000    0.773226
C       -5.935581    1.026474   -1.288933
H       -6.718788    0.260660   -1.251720
H       -6.414574    1.999327   -1.138515
H       -5.507391    1.016515   -2.298409

37
Ni-E-c_121, G=-1416.653376 a.u.
C        4.644002    0.799717   -0.497580
C        3.400952    1.352347   -0.202170
C        2.264538    0.539581   -0.074002
C        2.363778   -0.859647   -0.243421
C        3.628661   -1.404297   -0.542258
C        4.746911   -0.586813   -0.666463
H        5.519388    1.435276   -0.595285
H        3.314033    2.429267   -0.069610
H        3.720948   -2.478460   -0.675451
H        5.710947   -1.033576   -0.897615
P        0.608232    1.193225    0.312078
C        0.295005    2.505194   -0.956753
H       -0.654519    3.007205   -0.742484
H        1.095212    3.252874   -0.973336
H        0.226007    2.039435   -1.944105
C        0.826019    2.186112    1.859934
H       -0.115081    2.684973    2.114883
H        1.095827    1.514872    2.680401
H        1.610149    2.942763    1.749020
S        0.970000   -1.958032   -0.095990
Ni      -0.701953   -0.629392    0.359212
C       -1.988202   -2.043871    0.447990
C       -2.872035   -0.871278    0.698266
H       -1.810993   -2.719892    1.283691
H       -2.118676   -2.558589   -0.504335
H       -2.214620    0.117100    0.738394
H       -3.287145   -0.857535    1.713215
C       -3.939040   -0.560034   -0.361006
H       -3.473706   -0.598186   -1.355046
H       -4.683454   -1.367418   -0.335832
C       -4.640092    0.789810   -0.167574
H       -3.890743    1.594587   -0.198555
H       -5.087982    0.826622    0.835793
C       -5.720920    1.059609   -1.219673
H       -6.502970    0.291226   -1.189676
H       -6.201755    2.030824   -1.057676
H       -5.297129    1.061148   -2.231372

41
Ni-E-c_122, G=-1456.314686 a.u.
C        4.486465    1.270666   -0.455326
C        3.215600    1.700651   -0.076484
C        2.131561    0.809289   -0.054598
C        2.357915   -0.527533   -0.424995
C        3.625455   -0.958897   -0.829333
C        4.690656   -0.058714   -0.833240
H        5.314124    1.973094   -0.465054
H        3.069130    2.740308    0.203784
H        3.780509   -1.986143   -1.146267
H        5.675938   -0.393901   -1.142212
P        0.432431    1.329884    0.407158
C        0.028234    2.719868   -0.736478
H       -0.953804    3.126673   -0.474672
H        0.770402    3.521782   -0.671385
H       -0.011412    2.353678   -1.766235
C        0.596232    2.149217    2.051833
H       -0.377748    2.548492    2.352403
H        0.917790    1.421399    2.802164
H        1.318092    2.971462    2.020949
S        0.998016   -1.728670   -0.461869
C        1.456899   -2.831988    0.938457
H        1.502686   -2.275488    1.875443
H        0.690655   -3.607803    0.992683
H        2.422710   -3.290518    0.717951
Ni      -0.760499   -0.586699    0.239392
C       -2.008343   -2.054041    0.175064
C       -2.902323   -0.940782    0.552982
H       -1.799833   -2.808777    0.934019
H       -2.115160   -2.459940   -0.831525
H       -2.240242    0.058789    0.700818
H       -3.288330   -1.028782    1.574591
C       -3.976831   -0.502621   -0.453697
H       -3.527357   -0.431762   -1.453074
H       -4.720208   -1.308633   -0.503767
C       -4.669785    0.816665   -0.092670
H       -3.919214    1.620513   -0.045494
H       -5.099951    0.736989    0.915235
C       -5.767527    1.200938   -1.089953
H       -6.551197    0.435792   -1.129787
H       -6.240667    2.146878   -0.808015
H       -5.362919    1.317605   -2.102374

31
Ni-E-c_123, G=-1494.144802 a.u.
C       -4.686939   -0.752955    0.598296
C       -5.172179    0.564054    0.416357
C       -4.441632    1.681093    0.079139
C       -3.403774   -1.242428    0.488466
C       -3.050907    1.773381   -0.161744
C       -2.158735   -0.608941    0.162943
C       -2.078640    0.795716   -0.125608
H       -5.437285   -1.492979    0.864793
H       -6.240376    0.702925    0.560174
H       -4.985563    2.616418   -0.018080
H       -3.300096   -2.307194    0.681573
H       -2.699582    2.770207   -0.414089
S       -0.806320   -1.666984    0.151888
Cl      -0.461405    1.435402   -0.511032
Ni       0.911013   -0.446270   -0.371285
C        2.203880   -1.820550   -0.325758
C        3.092297   -0.668545   -0.650706
H        2.025028   -2.558069   -1.108655
H        2.301582   -2.256122    0.669786
H        2.427675    0.296528   -0.786345
H        3.514480   -0.738585   -1.659479
C        4.135713   -0.264025    0.401880
H        3.653646   -0.214243    1.387246
H        4.874059   -1.074417    0.456418
C        4.843167    1.061077    0.093898
H        4.096489    1.867925    0.041231
H        5.305321    1.003163   -0.901141
C        5.908970    1.418302    1.134824
H        6.689224    0.650007    1.182475
H        6.392839    2.369007    0.889648
H        5.471875    1.513816    2.135833

35
Ni-E-c_124, G=-1472.034433 a.u.
C       -4.684867   -0.871918    0.618621
C       -5.185294    0.411951    0.288283
C       -4.465182    1.494532   -0.160014
C       -3.395498   -1.350481    0.568097
C       -3.070264    1.578754   -0.395058
C       -2.159780   -0.727834    0.185884
C       -2.059160    0.649354   -0.228632
H       -5.428721   -1.588250    0.958487
H       -6.257626    0.548757    0.401298
H       -5.023436    2.402233   -0.372632
H       -3.277269   -2.386904    0.874733
H       -2.748417    2.544885   -0.777599
S       -0.796440   -1.772882    0.265795
S       -0.410550    1.267334   -0.680301
C       -0.073258    2.437331    0.702812
H       -0.091712    1.917348    1.661535
H        0.923939    2.842389    0.515171
H       -0.800173    3.251348    0.684329
Ni       0.892447   -0.569310   -0.367129
C        2.171050   -1.975597   -0.276004
C        3.062566   -0.852417   -0.667500
H        1.970545   -2.744519   -1.022116
H        2.285575   -2.368755    0.735068
H        2.404050    0.123595   -0.825475
H        3.458723   -0.962490   -1.683127
C        4.136155   -0.414846    0.340442
H        3.682297   -0.330020    1.337005
H        4.873595   -1.225306    0.403674
C        4.840589    0.895439   -0.030916
H        4.096023    1.704294   -0.091918
H        5.274402    0.802352   -1.035930
C        5.936416    1.283680    0.966880
H        6.714934    0.513942    1.018162
H        6.416994    2.223553    0.677057
H        5.528764    1.413319    1.976611

29
Ni-E-c_125, G=-1455.700767 a.u.
C       -3.761555   -0.817121    0.565018
C       -2.475358   -0.412423    0.225143
C       -2.116723    0.890526   -0.143617
C       -3.182816    1.819363   -0.153193
C       -4.480735    1.450168    0.180774
C       -4.781714    0.131833    0.542121
H       -3.958374   -1.848549    0.840069
H       -2.961142    2.844945   -0.432183
H       -5.268478    2.198421    0.159419
H       -5.795069   -0.157301    0.802895
S       -0.485629    1.402421   -0.574989
Cl      -1.185531   -1.666121    0.265913
Ni       0.635244   -0.532226   -0.338196
C        1.948579   -1.941210   -0.240582
C        2.775395   -0.780230   -0.625740
H        1.785151   -2.715608   -0.990485
H        2.075527   -2.326084    0.772546
H        2.056273    0.176592   -0.792442
H        3.180194   -0.850375   -1.641742
C        3.809749   -0.261107    0.382524
H        3.348267   -0.223260    1.377860
H        4.617068   -1.004031    0.438439
C        4.393547    1.111577    0.027456
H        3.579406    1.848133   -0.021995
H        4.834571    1.069753   -0.978624
C        5.450538    1.584442    1.030607
H        6.294234    0.885072    1.079033
H        5.847247    2.567086    0.753329
H        5.028950    1.667943    2.039608

33
Ni-E-c_126, G=-1433.591251 a.u.
C        2.364493    0.147111    0.380653
C        2.010689   -1.079347   -0.218362
C        3.029953   -2.050575   -0.319428
C        4.312377   -1.807051    0.159735
C        4.633786   -0.586734    0.767272
C        3.648112    0.389442    0.883051
H        2.791478   -3.005182   -0.778758
H        5.070506   -2.580776    0.067387
H        5.632518   -0.404437    1.152469
H        3.868060    1.338900    1.365311
S        1.116792    1.436014    0.537009
S        0.387050   -1.432501   -0.817192
C        1.590999    2.538848   -0.858955
H        1.602097    1.974977   -1.792843
H        0.851567    3.341304   -0.908619
H        2.578806    2.957565   -0.653615
Ni      -0.683900    0.458145   -0.238853
C       -1.966173    1.848850    0.091987
C       -2.840951    0.779161   -0.462007
H       -1.831859    2.739827   -0.524431
H       -2.094094    2.079121    1.151173
H       -2.173384   -0.147244   -0.793553
H       -3.273124    1.039793   -1.435198
C       -3.879071    0.153660    0.480921
H       -3.394056   -0.077990    1.438370
H       -4.641369    0.916098    0.692151
C       -4.549261   -1.107050   -0.078243
H       -3.779277   -1.864195   -0.282550
H       -5.016042   -0.871984   -1.045512
C       -5.602020   -1.691625    0.869040
H       -6.403465   -0.969312    1.067555
H       -6.061323   -2.591204    0.444779
H       -5.156924   -1.967657    1.832696

33
Ni-E-c_127, G=-1495.353108 a.u.
C        3.633588   -1.141037   -0.668895
C        2.401992   -0.627766   -0.281612
C        2.155875    0.744478   -0.178353
C        3.199541    1.624176   -0.497780
C        4.447322    1.132042   -0.879551
C        4.663193   -0.244355   -0.963972
H        3.787624   -2.212344   -0.741612
H        3.024328    2.694794   -0.452332
H        5.245969    1.825568   -1.121778
H        5.630713   -0.630246   -1.268744
S        0.558553    1.415700    0.298778
C        0.846744    1.833083    2.071643
H        1.627186    2.593776    2.130984
H       -0.091374    2.245921    2.450526
H        1.128678    0.946677    2.641675
Cl       1.101769   -1.804645    0.077442
Ni      -0.712255   -0.511750    0.385479
C       -2.016081   -1.911694    0.479260
C       -2.879179   -0.728018    0.616032
H       -1.848872   -2.533304    1.359587
H       -2.057604   -2.464413   -0.460536
H       -2.164902    0.251721    0.636132
H       -3.313718   -0.622969    1.616415
C       -3.872503   -0.407299   -0.510473
H       -3.373028   -0.532163   -1.479942
H       -4.661058   -1.169575   -0.463971
C       -4.495352    0.990429   -0.411190
H       -3.698296    1.747618   -0.460248
H       -4.973341    1.105834    0.571352
C       -5.522308    1.257310   -1.516268
H       -6.350166    0.540661   -1.469364
H       -5.945991    2.261849   -1.421105
H       -5.066906    1.179267   -2.510437

35
Ni-E-c_128, G=-764.299726 a.u.
C       -3.461005    1.311395    0.398103
C       -2.616374   -1.073947    0.407026
C       -2.804222    2.465507    0.134716
C       -1.268734    0.810332   -0.086265
H       -3.155051    3.486203    0.127144
N       -1.474281    2.135008   -0.156523
N       -2.506335    0.304242    0.258749
C       -0.453933    3.127973   -0.497187
H       -0.738548    3.653697   -1.412339
H       -0.348756    3.845779    0.320313
H        0.492396    2.611181   -0.652431
H       -3.590211   -1.477522    0.679983
H       -4.489514    1.121341    0.664246
N       -1.564128   -1.775728    0.212181
C       -1.627283   -3.229430    0.355867
H       -1.333615   -3.692683   -0.589505
H       -0.915836   -3.541418    1.124714
H       -2.632444   -3.567359    0.630672
Ni      -0.016041   -0.704489   -0.263172
C        1.323210   -2.048707   -0.484746
C        2.113788   -0.833042   -0.759019
H        1.109522   -2.708973   -1.326170
H        1.543466   -2.581024    0.442483
H        1.371816    0.121356   -0.684912
H        2.406797   -0.733135   -1.809813
C        3.250719   -0.465672    0.205903
H        2.899040   -0.581706    1.239594
H        4.045633   -1.208859    0.062509
C        3.819799    0.942983   -0.001434
H        3.019131    1.684060    0.148052
H        4.150698    1.051590   -1.043560
C        4.985251    1.256885    0.942285
H        5.815476    0.557727    0.790358
H        5.367664    2.268521    0.772847
H        4.677388    1.186574    1.992268

31
Ni-E-c_129, G=-744.882514 a.u.
C       -3.694751    0.630907    0.431341
C       -2.487869   -1.596937    0.512685
C       -3.213328    1.850995    0.111448
C       -1.442938    0.438375   -0.076121
H       -3.707571    2.810020    0.069219
N       -1.846964    1.706914   -0.191695
N       -2.600100   -0.236461    0.314204
C       -0.990293    2.828258   -0.587588
H       -1.367771    3.271674   -1.512490
H       -0.980767    3.581144    0.204515
H        0.018754    2.450203   -0.746721
O       -1.400712   -2.147363    0.340711
H       -3.381997   -2.146151    0.820201
H       -4.681406    0.304131    0.722667
Ni       0.013783   -0.885089   -0.215585
C        1.457466   -2.125969   -0.376094
C        2.143697   -0.876690   -0.714168
H        1.244326   -2.837873   -1.173901
H        1.671719   -2.585922    0.589820
H        1.301298    0.020655   -0.689326
H        2.418381   -0.795336   -1.771440
C        3.230525   -0.344656    0.229798
H        2.893626   -0.454603    1.268761
H        4.100428   -1.003905    0.113367
C        3.643934    1.106710   -0.041818
H        2.768215    1.762971    0.081664
H        3.958853    1.205134   -1.089829
C        4.771055    1.583473    0.879882
H        5.671290    0.971859    0.751418
H        5.041637    2.622123    0.665026
H        4.475224    1.525315    1.933988

31
Ni-E-c_130, G=-1067.850653 a.u.
C        3.501104    1.267910   -0.373597
C        2.802893   -1.128701   -0.473666
C        2.796819    2.379562   -0.078931
C        1.312635    0.661837    0.082454
H        3.102680    3.414045   -0.035364
N        1.474335    1.985081    0.193221
N        2.587902    0.207000   -0.274467
C        0.422436    2.937321    0.557170
H        0.687729    3.439691    1.491054
H        0.306765    3.677690   -0.238457
H       -0.510480    2.390775    0.686808
H        3.814646   -1.418658   -0.749621
H        4.537690    1.126107   -0.638425
S        1.589451   -2.234478   -0.301769
Ni      -0.010298   -0.774559    0.250861
C       -1.398183   -2.078833    0.463237
C       -2.157268   -0.843344    0.747967
H       -1.192684   -2.751602    1.296619
H       -1.622825   -2.597554   -0.470375
H       -1.396285    0.088188    0.698931
H       -2.459878   -0.758307    1.797469
C       -3.275919   -0.442720   -0.225810
H       -2.911092   -0.541612   -1.256688
H       -4.082266   -1.178178   -0.109794
C       -3.829671    0.968215    0.004667
H       -3.018209    1.702408   -0.119979
H       -4.171460    1.059179    1.044901
C       -4.979878    1.316283   -0.945781
H       -5.820379    0.624824   -0.817573
H       -5.351449    2.328928   -0.759455
H       -4.660841    1.263625   -1.993404

34
Ni-E-c_131, G=-747.093462 a.u.
C       -2.442601    0.662671    0.201446
C       -3.804958    0.608565    0.477256
C       -4.429813   -0.640569    0.544934
C       -3.667518   -1.785500    0.334057
C       -2.302283   -1.655012    0.061346
N       -1.700000   -0.460791   -0.004186
H       -5.491497   -0.712218    0.758331
H       -4.363145    1.525793    0.635045
H       -4.110371   -2.774544    0.376879
H       -1.676650   -2.522690   -0.108477
C       -1.684059    1.913599    0.104907
H       -2.196254    2.866834    0.254133
N       -0.430338    1.840765   -0.155841
C        0.369979    3.056064   -0.265755
H        1.183915    3.011782    0.464902
H        0.816583    3.096823   -1.264442
H       -0.224814    3.960001   -0.095034
Ni       0.144638   -0.053772   -0.365111
C        0.927258   -1.760926   -0.610953
C        2.123992   -0.903315   -0.791071
H        0.543186   -2.270804   -1.496199
H        0.899402   -2.374956    0.291959
H        1.774725    0.237357   -0.693304
H        2.489283   -0.885182   -1.823667
C        3.263555   -1.018900    0.232217
H        2.839620   -1.037493    1.245034
H        3.737613   -1.996394    0.075206
C        4.316668    0.090333    0.122068
H        3.833943    1.066872    0.281035
H        4.719394    0.108638   -0.899991
C        5.463971   -0.080442    1.122945
H        5.989886   -1.028736    0.963598
H        6.196233    0.726826    1.022021
H        5.096302   -0.071518    2.155884

32
Ni-E-c_132, G=-708.588615 a.u.
C       -2.523185    0.678967    0.205556
C       -3.350075    1.817323    0.277131
C       -2.542213    2.903164   -0.077077
C       -1.260942    2.378691   -0.348530
N       -1.244202    1.043684   -0.180036
H       -4.397676    1.838052    0.551320
H       -2.832799    3.944313   -0.135071
H       -0.371170    2.917018   -0.654608
C       -2.708725   -0.702642    0.431663
H       -3.677458   -1.104962    0.738211
N       -1.687681   -1.506965    0.265776
C       -1.823014   -2.934449    0.482812
H       -2.846105   -3.196869    0.784685
H       -1.576765   -3.484055   -0.433140
H       -1.131033   -3.268264    1.264739
Ni      -0.124963   -0.555141   -0.267488
C        1.183102   -1.918305   -0.423962
C        2.009125   -0.720972   -0.765028
H        0.999693   -2.627185   -1.233849
H        1.432896   -2.415239    0.516782
H        1.315956    0.237384   -0.755913
H        2.334090   -0.706073   -1.812070
C        3.155451   -0.354409    0.188592
H        2.785056   -0.395035    1.221727
H        3.923846   -1.134851    0.102366
C        3.782747    1.018382   -0.082545
H        3.008467    1.793783    0.008550
H        4.136261    1.057533   -1.122818
C        4.942791    1.343104    0.864332
H        5.748707    0.604659    0.772269
H        5.368287    2.329467    0.648693
H        4.611536    1.344128    1.909953

30
Ni-E-c_133, G=-727.668535 a.u.
C       -2.526799   -0.211723    0.257684
C       -3.757448    0.423978    0.386423
C       -3.835004    1.788695    0.083500
C       -2.681603    2.446139   -0.331321
C       -1.478451    1.730584   -0.434968
N       -1.396123    0.429630   -0.148078
H       -4.776979    2.320275    0.171186
H       -4.630333   -0.132478    0.713914
H       -2.695359    3.502804   -0.576532
H       -0.564455    2.219073   -0.756113
C       -2.310661   -1.634228    0.541357
H       -3.139252   -2.268238    0.878241
O       -1.184380   -2.128211    0.400554
Ni       0.142757   -0.872748   -0.199064
C        1.651873   -2.008639   -0.289016
C        2.273532   -0.733062   -0.692991
H        1.503217   -2.775796   -1.049773
H        1.900145   -2.405737    0.696720
H        1.395995    0.100703   -0.722461
H        2.560730   -0.703287   -1.749739
C        3.326329   -0.102796    0.229363
H        2.984287   -0.172816    1.270189
H        4.226822   -0.726012    0.154917
C        3.672381    1.350262   -0.117384
H        2.764250    1.968244   -0.038531
H        3.994446    1.407229   -1.166239
C        4.763930    1.930685    0.787437
H        5.694588    1.358579    0.700493
H        4.985347    2.968372    0.518785
H        4.458780    1.914932    1.840355

32
Ni-E-c_134, G=-728.816169 a.u.
C       -1.980172    1.763093    0.132275
H       -2.516440    2.703350    0.272086
N       -0.722841    1.720536   -0.157160
C        0.027318    2.965154   -0.309646
H        0.856971    2.974014    0.404402
H        0.448624    3.008713   -1.319112
H       -0.601588    3.846375   -0.142891
C       -2.701107    0.530716    0.274722
C       -3.975787    0.130467    0.557916
O       -1.911220   -0.599689    0.071590
C       -3.983122   -1.300889    0.530748
H       -4.816349    0.779277    0.762730
C       -2.719957   -1.703859    0.233890
H       -4.830080   -1.947405    0.711255
H       -2.240399   -2.660986    0.104930
Ni      -0.037069   -0.134736   -0.350826
C        0.804211   -1.829141   -0.579276
C        1.950606   -0.929707   -0.789661
H        0.405611   -2.355044   -1.448339
H        0.794671   -2.416850    0.341004
H        1.535476    0.211791   -0.707359
H        2.294900   -0.895052   -1.829009
C        3.104766   -0.948785    0.222368
H        2.693949   -0.987131    1.239693
H        3.643736   -1.892526    0.067364
C        4.075913    0.230362    0.087135
H        3.528252    1.172172    0.244806
H        4.463078    0.266454   -0.940383
C        5.244893    0.148514    1.073985
H        5.833799   -0.761995    0.915059
H        5.917095    1.004062    0.955952
H        4.890893    0.141610    2.111595

34
Ni-E-c_135, G=-1033.678853 a.u.
C       -2.528229    0.409513    0.226172
C       -3.876678    0.142479    0.487581
C       -4.335176   -1.173428    0.517980
C       -3.427168   -2.201012    0.284274
C       -2.095151   -1.874509    0.028748
N       -1.638865   -0.611059   -0.003630
H       -5.380129   -1.386704    0.720104
H       -4.553939    0.971184    0.664578
H       -3.728281   -3.242583    0.295587
H       -1.368855   -2.654084   -0.157032
C       -2.030306    1.779178    0.189849
H       -2.744364    2.578585    0.369666
C        0.030473    3.794437   -0.135590
H        0.796353    3.990210    0.621889
H        0.441474    4.065155   -1.113650
H       -0.849613    4.408846    0.070958
P       -0.402909    2.007776   -0.125091
Ni       0.234314   -0.169777   -0.368843
C        1.012644   -1.895119   -0.625170
C        2.203385   -1.039732   -0.801183
H        0.606852   -2.385038   -1.511167
H        0.967170   -2.499434    0.282746
H        1.857634    0.106676   -0.703520
H        2.565599   -1.016582   -1.834927
C        3.341022   -1.153624    0.225554
H        2.914706   -1.166241    1.237342
H        3.813642   -2.132485    0.073426
C        4.395818   -0.046434    0.110847
H        3.915045    0.931572    0.264267
H        4.800309   -0.034987   -0.910576
C        5.540958   -0.215571    1.114533
H        6.064587   -1.166122    0.961202
H        6.275488    0.589139    1.010125
H        5.171677   -0.199627    2.146776

30
Ni-E-c_136, G=-1050.640283 a.u.
C       -2.516754    0.130916    0.217211
C       -3.630822    0.969053    0.327138
C       -3.487180    2.332578    0.055420
C       -2.234616    2.807462   -0.315983
C       -1.161470    1.907662   -0.405638
N       -1.286705    0.602993   -0.148539
H       -4.337328    3.002486    0.133701
H       -4.590319    0.555338    0.620175
H       -2.070623    3.856570   -0.537471
H       -0.174521    2.254191   -0.693303
C       -2.606716   -1.289709    0.485328
H       -3.571848   -1.699640    0.779548
S       -1.310692   -2.300679    0.361251
Ni       0.156343   -0.783835   -0.247386
C        1.655125   -1.935631   -0.406262
C        2.313112   -0.645247   -0.745573
H        1.525567   -2.661034   -1.210876
H        1.930281   -2.394250    0.545542
H        1.484710    0.204324   -0.750085
H        2.626917   -0.593629   -1.794071
C        3.384374   -0.115234    0.219504
H        3.015576   -0.198069    1.250528
H        4.249143   -0.786833    0.143825
C        3.821902    1.325611   -0.069372
H        2.949301    1.992824    0.010959
H        4.170721    1.398132   -1.108656
C        4.923961    1.811727    0.877358
H        5.821573    1.188930    0.791154
H        5.211589    2.842686    0.648333
H        4.594168    1.780146    1.922492

28
Ni-E-c_137, G=-689.184388 a.u.
C       -2.674969    0.162485    0.261399
C       -3.664581    1.176776    0.278756
C       -3.035499    2.332355   -0.168767
C       -1.686972    1.980070   -0.442266
N       -1.466422    0.687381   -0.187279
H       -4.697977    1.062385    0.581053
H       -3.474488    3.314291   -0.290283
H       -0.895802    2.623884   -0.809675
C       -2.641134   -1.198840    0.580344
H       -3.529212   -1.728222    0.943975
O       -1.566651   -1.874392    0.457118
Ni      -0.152423   -0.764976   -0.185731
C        1.258256   -2.024537   -0.247784
C        1.977772   -0.802569   -0.692768
H        1.089604   -2.805463   -0.990254
H        1.517121   -2.417170    0.737337
H        1.193785    0.095544   -0.757696
H        2.291490   -0.838765   -1.742672
C        3.083329   -0.250078    0.217568
H        2.721898   -0.247248    1.254436
H        3.924198   -0.956019    0.182928
C        3.571432    1.152123   -0.166011
H        2.725305    1.853401   -0.125139
H        3.914599    1.144859   -1.210403
C        4.698325    1.660347    0.739199
H        5.572206    0.999041    0.693726
H        5.023903    2.663788    0.443479
H        4.373619    1.709711    1.785652

28
Ni-E-c_138, G=-1012.165019 a.u.
C       -2.612107    0.553952    0.213129
C       -3.406973    1.742408    0.222093
C       -2.574921    2.772624   -0.169648
C       -1.295277    2.185315   -0.407121
N       -1.310002    0.873505   -0.182357
H       -4.454981    1.800708    0.487102
H       -2.824193    3.819859   -0.280504
H       -0.391127    2.689146   -0.730090
C       -2.907183   -0.763184    0.510055
H       -3.913380   -1.040311    0.819691
S       -1.730058   -1.990947    0.406009
Ni      -0.088762   -0.649450   -0.247614
C        1.282908   -1.949401   -0.382311
C        2.070860   -0.731722   -0.751544
H        1.115037   -2.680581   -1.174665
H        1.542866   -2.416759    0.569880
H        1.348275    0.196559   -0.778705
H        2.408726   -0.742476   -1.794714
C        3.194449   -0.308573    0.205542
H        2.810310   -0.324385    1.234317
H        3.982589   -1.072308    0.156662
C        3.793382    1.068849   -0.102597
H        3.000107    1.828710   -0.046786
H        4.159340    1.082724   -1.139188
C        4.933017    1.452125    0.847205
H        5.757035    0.730576    0.788766
H        5.338064    2.440898    0.604730
H        4.588658    1.478498    1.888230

28
Ni-E-c_139, G=-709.401540 a.u.
C       -2.779621    0.078805    0.271379
C       -3.813610    0.985687    0.293495
C       -3.283174    2.228193   -0.148306
C       -1.959384    2.018257   -0.416355
O       -1.625107    0.718880   -0.169508
H       -4.833254    0.780665    0.591844
H       -3.814374    3.163314   -0.255555
H       -1.161745    2.654140   -0.770505
C       -2.590157   -1.300896    0.569625
H       -3.434312   -1.899827    0.925721
O       -1.471435   -1.843729    0.431247
Ni      -0.052958   -0.749003   -0.192311
C        1.357930   -1.981441   -0.245913
C        2.083530   -0.764636   -0.685873
H        1.149140   -2.756335   -0.984426
H        1.570809   -2.368078    0.752156
H        1.287792    0.126159   -0.745130
H        2.379596   -0.800319   -1.740068
C        3.187075   -0.209064    0.225825
H        2.832750   -0.209161    1.264885
H        4.023153   -0.918803    0.181090
C        3.673250    1.190972   -0.168301
H        2.828121    1.895219   -0.120501
H        4.006478    1.178994   -1.215053
C        4.809430    1.695317    0.727098
H        5.681398    1.034054    0.669471
H        5.130981    2.696612    0.424161
H        4.497004    1.747059    1.776668

28
Ni-E-c_140, G=-1032.367337 a.u.
C       -2.529461   -1.708627    0.253643
C       -3.835435   -1.441713    0.545931
C       -3.975033   -0.028447    0.553652
C       -2.740298    0.514519    0.263758
O       -1.836634   -0.539181    0.076629
H       -1.958547   -2.616823    0.139096
H       -4.606650   -2.175343    0.733634
H       -4.877116    0.535998    0.748717
C       -2.224755    1.817956    0.122390
H       -2.923889    2.640383    0.267342
S       -0.639991    2.153111   -0.246920
Ni       0.040347   -0.063134   -0.365359
C        0.897829   -1.769753   -0.531878
C        2.030324   -0.866269   -0.774348
H        0.494017   -2.322554   -1.381546
H        0.884339   -2.315064    0.414001
H        1.602471    0.276952   -0.740727
H        2.372407   -0.864629   -1.815078
C        3.180874   -0.824467    0.241581
H        2.766536   -0.825564    1.258158
H        3.734592   -1.765534    0.127326
C        4.132841    0.364016    0.057734
H        3.570356    1.302394    0.173975
H        4.522663    0.361339   -0.969334
C        5.299531    0.341146    1.050317
H        5.903081   -0.566071    0.932275
H        5.958284    1.201385    0.896989
H        4.942169    0.374389    2.086224

39
Ni-E-c_141, G=-879.393261 a.u.
C       -2.822284    1.460185    0.140495
C       -2.131681   -0.938381    0.177569
C       -3.459048   -1.269623    0.454709
C       -4.438101   -0.249779    0.569834
C       -4.165119    1.095127    0.422603
C       -2.088638    2.611217   -0.081633
C       -0.617838    0.875271   -0.238410
H       -3.738165   -2.307693    0.580840
H       -5.459738   -0.553338    0.786336
H       -4.932045    1.854802    0.515040
H       -2.388440    3.646858   -0.098625
N       -0.771373    2.219603   -0.305108
N       -1.879030    0.431586    0.033907
C        0.305902    3.155760   -0.582153
H        0.096820    3.716470   -1.499078
H        0.420624    3.860070    0.248216
H        1.230541    2.591842   -0.707480
N       -1.032993   -1.687257    0.018486
C       -1.198438   -3.123529    0.146276
H       -0.239396   -3.616561   -0.009583
H       -1.569259   -3.406450    1.144786
H       -1.910635   -3.521155   -0.594753
Ni       0.547019   -0.695044   -0.349839
C        1.867118   -2.069838   -0.498633
C        2.706510   -0.863272   -0.715005
H        1.722791   -2.726300   -1.357950
H        2.041545   -2.615523    0.431119
H        2.005144    0.104081   -0.687107
H        3.092346   -0.778661   -1.737992
C        3.790610   -0.551931    0.326616
H        3.358693   -0.658433    1.330604
H        4.568327   -1.322876    0.239019
C        4.427490    0.835395    0.181221
H        3.646397    1.604014    0.277937
H        4.840252    0.942194   -0.832258
C        5.529628    1.100116    1.212354
H        6.341984    0.369029    1.119444
H        5.963817    2.098296    1.085889
H        5.138952    1.032748    2.235042

43
Ni-E-c_142, G=-919.063132 a.u.
C       -2.678504    1.692725    0.119099
C       -2.194434   -0.711893    0.196015
C       -3.503047   -0.966657    0.456708
C       -4.441744    0.119665    0.556167
C       -4.049352    1.418842    0.393176
C       -1.881336    2.792335   -0.106283
C       -0.510827    0.975930   -0.233287
H       -3.847757   -1.985444    0.590765
H       -5.480409   -0.112312    0.765101
H       -4.753842    2.239651    0.466795
H       -2.125493    3.842583   -0.134755
N       -0.593818    2.326385   -0.312538
N       -1.797595    0.599224    0.032154
C        0.538221    3.208780   -0.596489
H        0.379492    3.723897   -1.547612
H        0.642911    3.944936    0.204472
H        1.442959    2.605184   -0.655600
N       -1.096750   -1.665518    0.057843
C       -0.927319   -2.430604    1.335975
H       -1.835423   -2.996703    1.572010
H       -0.091951   -3.120665    1.220150
H       -0.713377   -1.732793    2.147554
C       -1.386052   -2.612516   -1.067557
H       -0.549212   -3.303733   -1.164102
H       -2.303237   -3.179148   -0.871437
H       -1.499511   -2.046593   -1.993934
Ni       0.598233   -0.621959   -0.340389
C        1.898002   -2.027803   -0.510534
C        2.744708   -0.837470   -0.722023
H        1.729192   -2.670699   -1.375715
H        2.071995   -2.585633    0.411949
H        2.036601    0.144227   -0.673069
H        3.098250   -0.731814   -1.753669
C        3.840590   -0.527460    0.308313
H        3.428622   -0.643143    1.319587
H        4.612779   -1.299689    0.196867
C        4.476141    0.859618    0.155765
H        3.700148    1.630887    0.278873
H        4.864176    0.971227   -0.866201
C        5.603773    1.109621    1.162499
H        6.411304    0.378736    1.040161
H        6.035562    2.106967    1.031030
H        5.239924    1.035616    2.194202

35
Ni-E-c_143, G=-860.000336 a.u.
C       -2.973073    1.097916    0.158790
C       -2.065535   -1.231837    0.195783
C       -3.342583   -1.686254    0.484626
C       -4.414979   -0.760382    0.607697
C       -4.271190    0.602632    0.455282
C       -2.346223    2.308699   -0.073647
C       -0.726572    0.709432   -0.240073
H       -3.501583   -2.750002    0.612033
H       -5.401441   -1.157293    0.834784
H       -5.107663    1.284289    0.554636
H       -2.735179    3.314362   -0.091166
N       -1.001143    2.033198   -0.308577
N       -1.942787    0.156096    0.045938
C       -0.010861    3.058645   -0.598011
H       -0.277079    3.596758   -1.513451
H        0.051009    3.771533    0.230442
H        0.956922    2.574732   -0.731950
O       -0.968194   -1.895141    0.042666
Ni       0.531413   -0.794171   -0.347876
C        1.859423   -2.161191   -0.476972
C        2.681548   -0.955527   -0.708346
H        1.680810   -2.824173   -1.323195
H        1.999162   -2.686696    0.468614
H        1.956862    0.011937   -0.702945
H        3.066063   -0.873314   -1.731897
C        3.748477   -0.598629    0.335659
H        3.314332   -0.707559    1.338239
H        4.549026   -1.346996    0.260107
C        4.343513    0.805726    0.177259
H        3.538844    1.551105    0.261761
H        4.757765    0.913757   -0.835431
C        5.432066    1.114511    1.210458
H        6.266915    0.407893    1.128802
H        5.835850    2.124170    1.075197
H        5.038829    1.045920    2.232046

43
Ni-E-c_144, G=-1205.708366 a.u.
C       -2.573262    1.970449    0.111022
C       -2.342049   -0.475368    0.210073
C       -3.676080   -0.577871    0.465247
C       -4.500906    0.596840    0.551935
C       -3.966986    1.843144    0.379595
C       -1.681655    2.993950   -0.114978
C       -0.478413    1.058455   -0.225132
H       -4.125499   -1.555614    0.604574
H       -5.559766    0.480756    0.756657
H       -4.577843    2.737120    0.441665
H       -1.831380    4.061702   -0.149468
N       -0.442948    2.414047   -0.310802
N       -1.802218    0.797313    0.036199
C        0.759444    3.196045   -0.597629
H        0.666929    3.678598   -1.574426
H        0.895911    3.957519    0.174225
H        1.618739    2.527113   -0.602050
C       -1.101046   -2.742062    1.589089
H       -2.095032   -3.173547    1.743629
H       -0.367306   -3.551795    1.528736
H       -0.846912   -2.105363    2.440763
C       -1.639966   -2.900328   -1.274705
H       -0.917351   -3.712708   -1.399467
H       -2.612951   -3.326837   -1.011133
H       -1.725632   -2.362616   -2.222794
P       -1.034165   -1.759123    0.035189
Ni       0.687288   -0.507986   -0.359974
C        1.971240   -1.921295   -0.534365
C        2.859183   -0.739266   -0.733396
H        1.814633   -2.560455   -1.404565
H        2.143523   -2.494650    0.378766
H        2.207936    0.250713   -0.701582
H        3.245541   -0.672088   -1.756478
C        3.955119   -0.497627    0.316677
H        3.513753   -0.563952    1.320353
H        4.673400   -1.323965    0.238371
C        4.690556    0.838076    0.156132
H        3.968276    1.664450    0.243151
H        5.110925    0.901504   -0.857099
C        5.807375    1.029908    1.187436
H        6.564198    0.241784    1.100979
H        6.311757    1.991587    1.048418
H        5.413390    1.003361    2.210424

35
Ni-E-c_145, G=-1182.983903 a.u.
C       -2.861450    1.385501    0.108891
C       -2.325662   -1.028646    0.235113
C       -3.652136   -1.270816    0.509460
C       -4.590684   -0.200948    0.586703
C       -4.225204    1.108821    0.393529
C       -2.086857    2.497614   -0.144006
C       -0.680702    0.699203   -0.238306
H       -3.974567   -2.293590    0.665909
H       -5.628066   -0.438625    0.805627
H       -4.939492    1.922290    0.451576
H       -2.349492    3.542446   -0.194475
N       -0.790633    2.048596   -0.346479
N       -1.964475    0.304214    0.042197
C        0.320216    2.938689   -0.648517
H        0.136594    3.468131   -1.588838
H        0.448077    3.669678    0.156034
H        1.226770    2.341243   -0.741635
S       -1.025005   -2.184472    0.093833
Ni       0.596429   -0.760741   -0.343632
C        1.979538   -2.079712   -0.482697
C        2.777570   -0.842769   -0.703047
H        1.857767   -2.744386   -1.338042
H        2.168383   -2.615011    0.449097
H        2.047930    0.095904   -0.696994
H        3.176312   -0.762260   -1.721516
C        3.837921   -0.493973    0.351082
H        3.391946   -0.593922    1.349565
H        4.632866   -1.249676    0.289225
C        4.449069    0.903466    0.193787
H        3.651845    1.658160    0.267591
H        4.874372    1.003608   -0.815164
C        5.530538    1.205740    1.236467
H        6.358644    0.490082    1.165728
H        5.946347    2.210638    1.101504
H        5.126668    1.144912    2.254413

39
Ni-E-c_146, G=-1222.637220 a.u.
C       -2.739981    1.639738    0.144661
C       -2.360801   -0.773729    0.010222
C       -3.690637   -0.996131    0.187546
C       -4.586254    0.111827    0.377721
C       -4.127885    1.399700    0.355153
C       -1.909859    2.732654    0.042246
C       -0.581754    0.896618   -0.214794
H       -4.074365   -2.010333    0.179498
H       -5.640831   -0.090301    0.529940
H       -4.796483    2.243149    0.487408
H       -2.128440    3.787393    0.101922
N       -0.632388    2.252875   -0.171069
N       -1.888140    0.529468   -0.015103
C        0.523661    3.130940   -0.355279
H        0.421029    3.691410   -1.288378
H        0.593639    3.827360    0.483838
H        1.423744    2.519363   -0.394872
S       -1.086465   -2.001194   -0.283694
C       -0.947968   -2.785752    1.378818
H       -1.879730   -3.309618    1.598446
H       -0.131349   -3.507192    1.306841
H       -0.729018   -2.039813    2.143333
Ni       0.643008   -0.606515   -0.467023
C        1.995881   -1.947370   -0.738836
C        2.806963   -0.715577   -0.829351
H        1.839399   -2.513338   -1.657318
H        2.165652   -2.579056    0.135512
H        2.075324    0.234501   -0.703260
H        3.171753   -0.514313   -1.842533
C        3.883899   -0.479392    0.240727
H        3.459300   -0.683518    1.232699
H        4.669096   -1.228973    0.078319
C        4.501278    0.923691    0.211897
H        3.713216    1.672388    0.386701
H        4.900813    1.124069   -0.791801
C        5.612036    1.104372    1.251690
H        6.431301    0.396643    1.081012
H        6.031330    2.114645    1.208444
H        5.236041    0.941101    2.268669

34
Ni-E-c_147, G=-1227.509906 a.u.
C       -4.599207   -0.587308    0.561489
C       -3.416893   -1.328246    0.481835
C       -2.144328   -0.845000    0.195504
C       -4.820881    0.784381    0.383041
C       -1.713917    0.448840   -0.078071
C       -3.904599    1.788671    0.073580
C       -2.527451    1.670555   -0.135691
H       -5.483033   -1.173737    0.799623
H       -3.500358   -2.395706    0.662567
H       -5.851020    1.108296    0.502608
H       -4.309183    2.794387   -0.017783
C       -0.366734    2.101479   -0.562103
H        0.577495    2.577057   -0.794299
C       -1.612684    2.699405   -0.449531
H       -1.842925    3.748198   -0.576936
N       -0.416956    0.752481   -0.340830
Cl      -0.837429   -2.064232    0.168867
Ni       0.898384   -0.685967   -0.338231
C        2.323087   -1.957648   -0.382404
C        3.059963   -0.714101   -0.665991
H        2.193091   -2.670254   -1.198002
H        2.483674   -2.423628    0.591592
H        2.252445    0.188932   -0.714723
H        3.428044   -0.651632   -1.695938
C        4.080719   -0.211144    0.364708
H        3.654584   -0.305343    1.371991
H        4.938083   -0.895455    0.322781
C        4.554734    1.226994    0.123552
H        3.689946    1.906538    0.170287
H        4.959113    1.310467   -0.894613
C        5.613153    1.677990    1.135165
H        6.504195    1.041779    1.085500
H        5.928518    2.707719    0.939701
H        5.227816    1.634814    2.160684

34
Ni-E-c_148, G=-1227.546145 a.u.
C       -3.507703   -1.383327    0.513864
C       -2.225688   -0.981528    0.232581
C       -1.877665    0.368808   -0.004244
C       -2.925929    1.337918    0.057524
C       -4.250908    0.919030    0.348888
C       -4.534169   -0.409480    0.571567
H       -3.732717   -2.430095    0.689201
C       -2.577887    2.691157   -0.180759
H       -5.037835    1.665816    0.392731
H       -5.547444   -0.727045    0.793819
C       -1.270657    3.022427   -0.458013
C       -0.301300    2.002440   -0.498832
H       -3.350780    3.453543   -0.141720
H       -0.971751    4.047633   -0.645254
H        0.733898    2.244242   -0.715315
N       -0.577458    0.717200   -0.282064
Cl      -0.917061   -2.182406    0.152785
Ni       0.750433   -0.753152   -0.333921
C        2.185443   -2.009055   -0.436724
C        2.913830   -0.753564   -0.694338
H        2.045329   -2.697899   -1.270684
H        2.360570   -2.502345    0.521023
H        2.100744    0.140835   -0.705634
H        3.268505   -0.661101   -1.726743
C        3.946218   -0.277582    0.337368
H        3.534702   -0.404529    1.347101
H        4.805886   -0.956091    0.262942
C        4.410735    1.169389    0.133305
H        3.543372    1.843311    0.213571
H        4.799736    1.286106   -0.887544
C        5.481258    1.595140    1.143105
H        6.374403    0.965433    1.060806
H        5.788856    2.631928    0.974644
H        5.111172    1.518367    2.172203

34
Ni-E-c_149, G=-867.143214 a.u.
C       -4.437899   -1.038174    0.605292
C       -3.178720   -1.631655    0.482256
C       -2.004732   -0.966664    0.179220
C       -4.824978    0.303968    0.463297
C       -1.741331    0.367904   -0.072119
C       -4.054089    1.426418    0.157385
C       -2.677015    1.488584   -0.087139
H       -5.241799   -1.727682    0.849160
H       -3.097638   -2.703896    0.634123
H       -5.883954    0.493859    0.614449
H       -4.588785    2.372131    0.101366
C       -0.575340    2.143698   -0.548628
H        0.310087    2.717562   -0.790385
C       -1.876274    2.609931   -0.398941
H       -2.211321    3.632833   -0.501655
N       -0.484367    0.794028   -0.353146
F       -0.862097   -1.755571    0.105507
Ni       0.829195   -0.651839   -0.357551
C        2.157545   -2.013285   -0.378032
C        2.982610   -0.834667   -0.662202
H        1.965493   -2.717976   -1.188853
H        2.255264   -2.477176    0.605704
H        2.220942    0.127211   -0.724988
H        3.356293   -0.792655   -1.691126
C        4.017514   -0.377496    0.374037
H        3.580043   -0.448151    1.378265
H        4.839033   -1.105109    0.338823
C        4.565713    1.034187    0.132787
H        3.736929    1.757247    0.173329
H        4.979951    1.094563   -0.883015
C        5.640027    1.431634    1.150083
H        6.497815    0.750827    1.106373
H        6.008396    2.443666    0.955155
H        5.247069    1.409880    2.173377

34
Ni-E-c_150, G=-867.178261 a.u.
C       -3.241037   -1.756847    0.517683
C       -2.053700   -1.155862    0.219733
C       -1.897202    0.224263    0.004920
C       -3.056327    1.045119    0.105696
C       -4.301914    0.435303    0.415843
C       -4.388580   -0.926229    0.615498
H       -3.299095   -2.828726    0.672591
C       -2.870920    2.433735   -0.116564
H       -5.187524    1.058378    0.493423
H       -5.343630   -1.383234    0.851641
C       -1.613713    2.916019   -0.412267
C       -0.525680    2.021724   -0.490060
H       -3.722783    3.104675   -0.051842
H       -1.442729    3.972323   -0.587310
H        0.470097    2.385146   -0.721931
N       -0.649872    0.712815   -0.289452
F       -0.885037   -1.905968    0.106457
Ni       0.696488   -0.739160   -0.343962
C        2.064578   -2.057194   -0.422552
C        2.852392   -0.849038   -0.690775
H        1.874289   -2.745794   -1.247231
H        2.189405   -2.542175    0.547625
H        2.061712    0.089592   -0.714758
H        3.206081   -0.771190   -1.724640
C        3.892723   -0.389811    0.338790
H        3.477244   -0.501175    1.348615
H        4.734240   -1.091395    0.267992
C        4.394831    1.043502    0.126545
H        3.545773    1.740333    0.203493
H        4.786496    1.144306   -0.894964
C        5.476801    1.445429    1.133889
H        6.353182    0.792251    1.054286
H        5.811126    2.472998    0.960228
H        5.105359    1.383507    2.163495

36
Ni-E-c_151, G=-823.241458 a.u.
C       -2.856905    2.107830    0.074405
C       -1.727490    1.190077   -0.067564
C       -4.094615    1.599022    0.335218
C       -2.053868   -0.210956    0.089666
C       -3.359406   -0.735584    0.363345
C       -4.374816    0.171501    0.485058
C       -3.158026   -2.177461    0.424999
H       -3.908044   -2.932828    0.613359
C       -1.828281   -2.385683    0.196529
H       -4.932433    2.281383    0.440414
H       -5.397742   -0.131716    0.691632
H       -1.278632   -3.315133    0.159448
N       -1.149531   -1.159319   -0.010761
H       -2.718591    3.177597   -0.025207
C        0.085735    2.736991   -0.510893
H        0.886356    2.893658    0.221307
H        0.543653    2.779572   -1.506200
H       -0.648280    3.540813   -0.418476
N       -0.463929    1.406695   -0.314232
Ni       0.544799   -0.373335   -0.379901
C        1.678993   -1.879189   -0.492258
C        2.674509   -0.802433   -0.721608
H        1.416894   -2.514595   -1.339241
H        1.740133   -2.417900    0.455216
H        2.092810    0.241677   -0.715593
H        3.056785   -0.784352   -1.748042
C        3.783617   -0.606247    0.323057
H        3.343305   -0.639139    1.328454
H        4.452582   -1.473151    0.247864
C        4.588654    0.686206    0.141837
H        3.910549    1.550213    0.218030
H        5.008947    0.713241   -0.872921
C        5.716402    0.830647    1.168741
H        6.430902    0.003286    1.090351
H        6.269252    1.762887    1.015889
H        5.324388    0.837894    2.192684

38
Ni-E-c_152, G=-862.173654 a.u.
C       -4.393799   -0.686114    0.558184
C       -3.192105   -1.348949    0.430355
C       -1.888900   -0.824255    0.134052
C       -4.744154    0.686151    0.445676
C       -1.666605    0.579607   -0.082886
C       -3.920236    1.753365    0.164704
C       -2.529881    1.720103   -0.076138
H       -5.235953   -1.337641    0.789523
H       -5.796523    0.910618    0.602668
H       -4.387359    2.736475    0.121846
C       -0.404780    2.318598   -0.528472
H        0.510753    2.849403   -0.759192
C       -1.679340    2.828998   -0.368193
H       -1.983323    3.864834   -0.447224
N       -0.395992    0.958552   -0.355883
N       -0.791546   -1.580457    0.035926
C       -0.876195   -3.019715    0.229397
H       -1.236405   -3.279661    1.236274
H       -1.548245   -3.494485   -0.501314
H        0.114015   -3.455085    0.105401
H       -3.242751   -2.422708    0.575687
Ni       0.776011   -0.587852   -0.363561
C        2.151574   -1.889839   -0.427828
C        2.951290   -0.656501   -0.695975
H        2.062516   -2.596948   -1.255095
H        2.350132   -2.384315    0.526449
H        2.218341    0.269716   -0.732156
H        3.354863   -0.617013   -1.714775
C        4.004967   -0.253256    0.345420
H        3.558621   -0.320739    1.346613
H        4.809941   -1.000211    0.312471
C        4.593507    1.147015    0.134442
H        3.782797    1.889121    0.171965
H        5.023614    1.212487   -0.875247
C        5.663040    1.508982    1.170225
H        6.503821    0.805371    1.134516
H        6.062241    2.514391    0.995933
H        5.253069    1.484447    2.187275

38
Ni-E-c_153, G=-862.193401 a.u.
C       -3.279053   -1.433081    0.467494
C       -1.982251   -0.966651    0.174241
C       -1.839402    0.459501   -0.004865
C       -2.945518    1.353434    0.107216
C       -4.226779    0.827770    0.404256
C       -4.360554   -0.540029    0.575388
H       -3.452810   -2.493079    0.613161
C       -2.667921    2.729092   -0.092598
H       -5.077923    1.496051    0.492692
H       -5.342034   -0.950281    0.803562
C       -1.384542    3.147913   -0.379577
C       -0.355270    2.192466   -0.471019
H       -3.479608    3.448973   -0.017089
H       -1.155490    4.197331   -0.535821
H        0.665138    2.488543   -0.695706
N       -0.578644    0.892870   -0.288780
N       -0.854876   -1.700094    0.040436
C       -0.951236   -3.134747    0.207752
H       -1.641422   -3.589556   -0.522765
H        0.029762   -3.589653    0.069479
H       -1.313529   -3.409696    1.212777
Ni       0.647760   -0.659196   -0.351495
C        2.041930   -1.928012   -0.469360
C        2.829463   -0.680948   -0.721862
H        1.943114   -2.616616   -1.310403
H        2.256390   -2.441976    0.470568
H        2.088086    0.234035   -0.722020
H        3.217256   -0.616379   -1.745612
C        3.898308   -0.298858    0.311611
H        3.469504   -0.395218    1.318080
H        4.706449   -1.040116    0.245827
C        4.476673    1.109402    0.127478
H        3.663047    1.846478    0.199759
H        4.887576    1.204486   -0.887832
C        5.563031    1.450171    1.152899
H        6.406598    0.752716    1.082348
H        5.953676    2.462219    0.998674
H        5.172316    1.395251    2.176290

42
Ni-E-c_154, G=-901.830197 a.u.
C       -4.429299   -0.426401    0.550514
C       -3.227956   -1.130451    0.435743
C       -1.949882   -0.641032    0.149191
C       -4.702436    0.941842    0.415833
C       -1.614455    0.689532   -0.085530
C       -3.823843    1.982673    0.124634
C       -2.447273    1.898931   -0.102865
H       -5.293351   -1.044480    0.782473
H       -3.311676   -2.201397    0.592269
H       -5.741624    1.225518    0.558231
H       -4.256746    2.979112    0.066606
N       -0.326882    1.025433   -0.353680
C       -0.295462    2.374730   -0.540095
H        0.638169    2.872872   -0.769465
N       -0.803854   -1.579680    0.074361
C       -0.618268   -2.273240    1.389296
H       -0.448835   -1.528195    2.168896
H       -1.494698   -2.877999    1.648231
H        0.252450   -2.924360    1.315620
C       -1.033689   -2.588685   -1.009189
H       -1.162775   -2.071393   -1.961721
H       -0.160765   -3.238613   -1.065805
H       -1.920048   -3.199357   -0.803428
C       -1.553562    2.949516   -0.398581
H       -1.800689    3.997715   -0.496257
Ni       0.840905   -0.517963   -0.353165
C        2.217398   -1.828578   -0.420574
C        3.004709   -0.600548   -0.697543
H        2.113869   -2.536554   -1.245028
H        2.419297   -2.318927    0.534648
H        2.251632    0.327773   -0.722809
H        3.375115   -0.549133   -1.727437
C        4.065577   -0.170899    0.326806
H        3.642667   -0.246656    1.337497
H        4.880144   -0.904947    0.274186
C        4.624173    1.238474    0.096156
H        3.802384    1.968551    0.153160
H        5.027641    1.306789   -0.923593
C        5.713135    1.617478    1.104999
H        6.564300    0.929421    1.045600
H        6.088923    2.628245    0.916749
H        5.331228    1.588664    2.132464

42
Ni-E-c_155, G=-901.870185 a.u.
C       -3.326163   -1.158895    0.474480
C       -2.038584   -0.753827    0.188984
C       -1.765779    0.621290   -0.009308
C       -2.816499    1.580042    0.085310
C       -4.128921    1.130455    0.380454
C       -4.373683   -0.211417    0.570252
H       -3.555128   -2.208467    0.629547
C       -2.478415    2.941285   -0.124861
H       -4.933183    1.856443    0.453807
H       -5.377214   -0.557102    0.795991
C       -1.175154    3.285853   -0.407385
C       -0.197840    2.272369   -0.482022
H       -3.253755    3.699604   -0.060746
H       -0.885059    4.317357   -0.573457
H        0.835400    2.520910   -0.702984
N       -0.473723    0.986398   -0.291363
N       -0.903225   -1.687041    0.074598
C       -0.704391   -2.417341    1.366914
H       -1.591330   -3.009672    1.618736
H        0.152739   -3.083353    1.267343
H       -0.515388   -1.696045    2.163992
C       -1.153595   -2.670167   -1.027300
H       -0.293698   -3.335143   -1.108689
H       -2.049491   -3.266147   -0.819633
H       -1.289026   -2.132235   -1.967304
Ni       0.695590   -0.591368   -0.343952
C        2.078004   -1.888950   -0.468296
C        2.862318   -0.653199   -0.723970
H        1.959788   -2.574246   -1.309427
H        2.291170   -2.404101    0.470993
H        2.107170    0.269873   -0.712764
H        3.218462   -0.575406   -1.757252
C        3.937697   -0.252303    0.296636
H        3.529747   -0.356664    1.310893
H        4.751241   -0.984340    0.211689
C        4.493355    1.163010    0.097257
H        3.672336    1.891320    0.187723
H        4.881034    1.260525   -0.926204
C        5.597263    1.514289    1.099839
H        6.447424    0.828742    1.007590
H        5.969979    2.530153    0.934511
H        5.231212    1.455836    2.131745

32
Ni-E-c_156, G=-803.821825 a.u.
C       -2.765530    2.299771   -0.138410
C       -1.667688    1.326802   -0.200868
C       -4.016809    1.849571    0.154842
C       -2.045650   -0.042458    0.064042
C       -3.356258   -0.507926    0.369954
C       -4.343614    0.436487    0.415906
C       -3.184173   -1.950881    0.543011
H       -3.949692   -2.675135    0.786005
C       -1.856470   -2.207020    0.336035
H       -4.838026    2.558156    0.204041
H       -5.376961    0.185707    0.640265
H       -1.327933   -3.148447    0.372449
N       -1.155180   -1.014881    0.038849
H       -2.555309    3.347080   -0.326412
O       -0.465573    1.556201   -0.454657
Ni       0.545708   -0.286310   -0.384816
C        1.717367   -1.755894   -0.396441
C        2.686463   -0.669401   -0.707021
H        1.466837   -2.456351   -1.194631
H        1.791670   -2.222753    0.587816
H        2.088171    0.350519   -0.777675
H        3.066769   -0.723930   -1.732984
C        3.793383   -0.376930    0.318796
H        3.352667   -0.332314    1.323575
H        4.472739   -1.238997    0.313214
C        4.579434    0.907870    0.029915
H        3.889421    1.764745    0.033930
H        5.000735    0.855071   -0.983318
C        5.703898    1.150761    1.041681
H        6.429438    0.329222    1.033317
H        6.244138    2.074157    0.810840
H        5.310229    1.239983    2.061091

34
Ni-E-c_157, G=-842.779315 a.u.
C       -4.328117   -1.104996    0.617273
C       -3.074627   -1.662753    0.479041
C       -1.841602   -1.016130    0.159788
C       -4.784257    0.234798    0.493128
C       -1.729298    0.383988   -0.074426
C       -4.061362    1.370247    0.189844
C       -2.677446    1.459814   -0.070776
H       -5.112577   -1.818195    0.866602
H       -2.981563   -2.735699    0.626816
H       -5.849459    0.374932    0.661640
H       -4.617416    2.305655    0.145258
C       -0.602525    2.194980   -0.555095
H        0.266579    2.792185   -0.803388
C       -1.913680    2.617872   -0.385715
H       -2.287231    3.629840   -0.475139
O       -0.759906   -1.720645    0.073959
N       -0.486519    0.847618   -0.367943
Ni       0.746830   -0.670605   -0.355620
C        2.088504   -2.003672   -0.383424
C        2.911037   -0.799358   -0.675795
H        1.950281   -2.722766   -1.191601
H        2.237722   -2.475536    0.589489
H        2.187748    0.145660   -0.744346
H        3.318496   -0.786149   -1.693699
C        3.958158   -0.378701    0.364793
H        3.503491   -0.421646    1.363404
H        4.757663   -1.131958    0.354119
C        4.558042    1.012394    0.127051
H        3.752580    1.761066    0.142816
H        4.995417    1.052732   -0.880786
C        5.623158    1.388799    1.162191
H        6.458999    0.678686    1.147133
H        6.030649    2.387360    0.968999
H        5.206344    1.388914    2.176713

34
Ni-E-c_158, G=-842.800292 a.u.
C       -3.147340   -1.791009    0.517104
C       -1.913576   -1.210791    0.203981
C       -1.894228    0.212782    0.007811
C       -3.069829    1.012005    0.122876
C       -4.293314    0.375169    0.441781
C       -4.306167   -0.997431    0.630054
H       -3.193751   -2.864553    0.671074
C       -2.908993    2.403762   -0.096686
H       -5.200477    0.964968    0.534269
H       -5.245151   -1.488509    0.875002
C       -1.666259    2.918747   -0.403416
C       -0.559918    2.048648   -0.495869
H       -3.774481    3.057949   -0.020889
H       -1.523949    3.980904   -0.575172
H        0.429416    2.427239   -0.736228
N       -0.670201    0.740321   -0.296703
O       -0.792175   -1.880940    0.080932
Ni       0.627348   -0.761391   -0.339988
C        2.015117   -2.037388   -0.425999
C        2.798744   -0.801065   -0.704268
H        1.882695   -2.740871   -1.248316
H        2.195108   -2.527250    0.532353
H        2.047803    0.118419   -0.735020
H        3.188271   -0.754107   -1.728324
C        3.853893   -0.379461    0.327463
H        3.419808   -0.460784    1.332834
H        4.672693   -1.110312    0.282477
C        4.412611    1.032792    0.115636
H        3.587995    1.759350    0.167169
H        4.828178    1.111786   -0.899111
C        5.487741    1.411155    1.139653
H        6.341732    0.724841    1.088743
H        5.864404    2.425272    0.965779
H        5.091866    1.372396    2.161765

38
Ni-E-c_159, G=-882.412512 a.u.
C       -4.436650   -0.638019    0.548020
C       -3.222494   -1.319430    0.427492
C       -1.967477   -0.778702    0.143314
C       -4.748666    0.723100    0.426751
C       -1.659624    0.568784   -0.081897
C       -3.899597    1.789528    0.144221
C       -2.520848    1.744716   -0.086062
H       -5.283622   -1.280713    0.775558
H       -5.795200    0.974772    0.573559
H       -4.358905    2.774525    0.095914
O       -0.839373   -1.580246    0.052827
N       -0.382344    0.932921   -0.348094
C       -0.383960    2.289569   -0.523540
H        0.537213    2.810820   -0.749965
C       -1.653044    2.825730   -0.374781
H       -1.931827    3.866790   -0.461893
C       -0.946296   -3.016034    0.243875
H       -1.610706   -3.439642   -0.512749
H        0.061102   -3.400891    0.117308
H       -1.307680   -3.227303    1.252897
H       -3.280351   -2.390947    0.574863
Ni       0.836069   -0.574992   -0.364664
C        2.194120   -1.909038   -0.425150
C        2.991262   -0.696566   -0.685970
H        2.054130   -2.603731   -1.255662
H        2.348443   -2.399269    0.538990
H        2.225365    0.244986   -0.715516
H        3.362062   -0.629057   -1.714560
C        4.034020   -0.258838    0.352015
H        3.604622   -0.354580    1.357860
H        4.860357   -0.979418    0.294714
C        4.570932    1.161996    0.140694
H        3.737357    1.877942    0.202696
H        4.978782    1.248981   -0.875819
C        5.648297    1.544410    1.160579
H        6.510588    0.870798    1.096948
H        6.008662    2.563226    0.986813
H        5.261229    1.496760    2.185294

38
Ni-E-c_160, G=-882.397788 a.u.
C       -4.429032   -0.390385    0.477207
C       -3.130072   -0.963762    0.314436
C       -1.942407   -0.299860    0.062579
C       -4.733384    0.938624    0.410969
C       -1.520495    1.063252   -0.125829
C       -3.855243    2.047400    0.169754
C       -2.506303    2.119980   -0.057490
H       -5.238791   -1.088584    0.670608
H       -5.776140    1.205390    0.558358
H       -4.360220    3.010794    0.167365
O       -0.923303   -1.229267   -0.023677
N       -0.232467    1.240658   -0.352581
H       -2.114490    3.119218   -0.210362
C        0.290175    2.592728   -0.556692
H        1.366554    2.536830   -0.719028
H       -0.159275    3.072277   -1.435783
H        0.113566    3.232065    0.317786
C       -1.469941   -2.487477    0.174165
C       -2.797940   -2.370949    0.381707
H       -3.489664   -3.181292    0.565070
H       -0.773460   -3.309094    0.130934
Ni       0.822362   -0.417512   -0.388238
C        2.012956   -1.905868   -0.461490
C        2.953142   -0.793578   -0.690004
H        1.794778   -2.561376   -1.306321
H        2.088865   -2.427459    0.495097
H        2.305843    0.232727   -0.703429
H        3.339570   -0.750786   -1.714156
C        4.031780   -0.507047    0.363988
H        3.584483   -0.567023    1.364759
H        4.763034   -1.323323    0.299003
C        4.742277    0.839849    0.182574
H        4.003210    1.652705    0.251530
H        5.167133    0.893250   -0.829248
C        5.848988    1.068656    1.216943
H        6.621688    0.294457    1.147334
H        6.334337    2.037679    1.063880
H        5.449536    1.052030    2.237850

38
Ni-E-c_161, G=-882.449302 a.u.
C       -3.308264   -1.390418    0.464111
C       -2.049085   -0.914390    0.182481
C       -1.819722    0.472615   -0.008247
C       -2.909234    1.381902    0.093869
C       -4.203593    0.875653    0.385644
C       -4.388713   -0.475608    0.564258
H       -3.495322   -2.447086    0.611394
C       -2.619948    2.755221   -0.107397
H       -5.037769    1.565697    0.464476
H       -5.376607   -0.865301    0.786994
C       -1.329626    3.150758   -0.387501
C       -0.313334    2.178490   -0.469531
H       -3.422246    3.484451   -0.038738
H       -1.080415    4.194036   -0.546321
H        0.709408    2.467346   -0.688966
N       -0.541391    0.880705   -0.287225
C       -1.037138   -3.130428    0.221844
H       -1.721863   -3.522527   -0.534477
H       -0.041903   -3.541943    0.080950
H       -1.400353   -3.349200    1.229212
O       -0.906512   -1.697612    0.057288
Ni       0.698209   -0.651372   -0.352722
C        2.071503   -1.962891   -0.466259
C        2.854880   -0.737385   -0.710975
H        1.919543   -2.638526   -1.309891
H        2.239984   -2.473248    0.484634
H        2.078493    0.193116   -0.705253
H        3.209094   -0.643423   -1.743317
C        3.910211   -0.316008    0.320777
H        3.498915   -0.441870    1.330817
H        4.742310   -1.026479    0.231383
C        4.430048    1.114943    0.136763
H        3.590351    1.820866    0.231738
H        4.819085    1.232311   -0.884037
C        5.520798    1.482855    1.147683
H        6.388455    0.820218    1.051566
H        5.867866    2.509444    0.993948
H        5.152254    1.404627    2.177272

36
Ni-E-c_162, G=-1109.847163 a.u.
C       -3.337601    1.699951    0.212837
C       -2.058322    1.057791    0.034804
C       -4.461130    0.945866    0.430888
C       -2.051283   -0.383520    0.095150
C       -3.236902   -1.165353    0.327389
C       -4.426031   -0.495469    0.491784
C       -2.787482   -2.539275    0.313773
H       -3.391147   -3.425049    0.452913
C       -1.439641   -2.493259    0.086152
H       -5.417912    1.440239    0.565147
H       -5.354756   -1.031592    0.668805
H       -0.739428   -3.312012    0.004599
N       -0.985192   -1.170595   -0.050019
H       -3.409471    2.781595    0.176373
C       -0.459109    3.504521   -0.344114
H       -1.440654    3.948142   -0.163274
H        0.256576    3.898324    0.386383
H       -0.109589    3.794933   -1.341981
P       -0.488124    1.673993   -0.229437
Ni       0.695140   -0.331357   -0.379718
C        1.792133   -1.866419   -0.579437
C        2.810089   -0.805267   -0.755449
H        1.490979   -2.440256   -1.456164
H        1.825051   -2.446616    0.344133
H        2.259713    0.255632   -0.695837
H        3.188551   -0.745594   -1.781817
C        3.924467   -0.693165    0.296939
H        3.481844   -0.756211    1.299830
H        4.565065   -1.576936    0.182581
C        4.770934    0.579482    0.172466
H        4.121810    1.460882    0.287543
H        5.193188    0.637098   -0.840171
C        5.901789    0.639629    1.204376
H        6.588212   -0.206943    1.089013
H        6.485707    1.558634    1.092637
H        5.509065    0.614916    2.227737

42
Ni-E-c_163, G=-1188.473602 a.u.
C       -4.558530   -0.035810    0.535967
C       -3.418180   -0.838038    0.431733
C       -2.098597   -0.461649    0.154774
C       -4.701534    1.351061    0.394328
C       -1.632017    0.834333   -0.082067
C       -3.729531    2.308055    0.108168
C       -2.362319    2.112259   -0.108216
H       -5.477153   -0.572568    0.761819
H       -3.593842   -1.899837    0.589639
H       -5.711011    1.731509    0.525834
H       -4.075076    3.337892    0.044462
N       -0.310864    1.074450   -0.342857
C       -0.181010    2.419091   -0.528664
H        0.788999    2.845875   -0.751250
C       -0.768886   -2.614929    1.664317
H       -0.553610   -1.924002    2.484017
H       -1.739829   -3.090239    1.836438
H        0.005023   -3.388777    1.652414
C       -1.267855   -2.947472   -1.191090
H       -1.367357   -2.465207   -2.167397
H       -0.504461   -3.728063   -1.267417
H       -2.220643   -3.411601   -0.917098
C       -1.390409    3.090651   -0.397362
H       -1.553830    4.154948   -0.497671
P       -0.725626   -1.712097    0.060951
Ni       0.940419   -0.419980   -0.384256
C        2.333001   -1.704498   -0.476028
C        3.135279   -0.463944   -0.727667
H        2.244498   -2.398962   -1.313442
H        2.541641   -2.217574    0.465444
H        2.414789    0.463277   -0.762897
H        3.538860   -0.428666   -1.745719
C        4.188315   -0.086164    0.325859
H        3.733478   -0.138199    1.324491
H        4.971251   -0.855229    0.300694
C        4.815676    1.296118    0.109448
H        4.025512    2.061885    0.137706
H        5.253383    1.342291   -0.897342
C        5.888324    1.631845    1.150632
H        6.709549    0.906415    1.120763
H        6.314568    2.624056    0.970876
H        5.473594    1.625087    2.165751

42
Ni-E-c_164, G=-1188.512310 a.u.
C       -3.520795   -0.814617    0.473329
C       -2.192526   -0.541990    0.196384
C       -1.780761    0.807245   -0.005086
C       -2.742343    1.858596    0.080570
C       -4.094446    1.533423    0.367041
C       -4.476525    0.224479    0.559664
H       -3.848009   -1.839370    0.628860
C       -2.298914    3.189132   -0.126350
H       -4.823172    2.336459    0.431470
H       -5.511706   -0.017288    0.778232
C       -0.971940    3.428230   -0.400467
C       -0.083030    2.337375   -0.468358
H       -3.013362    4.005510   -0.066165
H       -0.595931    4.431865   -0.564862
H        0.967191    2.507145   -0.683219
N       -0.452949    1.072442   -0.281080
C       -1.397083   -2.995225   -1.226184
H       -1.504573   -2.487388   -2.188447
H       -0.636846   -3.775938   -1.327001
H       -2.350052   -3.462095   -0.956807
P       -0.860147   -1.790391    0.056025
C       -0.859568   -2.743250    1.629584
H       -1.830544   -3.217285    1.806184
H       -0.090915   -3.520593    1.579053
H       -0.627150   -2.077465    2.465098
Ni       0.786449   -0.475218   -0.374404
C        2.161378   -1.770279   -0.516646
C        2.988655   -0.539537   -0.750078
H        2.051394   -2.443571   -1.368684
H        2.373452   -2.309875    0.409114
H        2.287782    0.397656   -0.754489
H        3.382073   -0.492181   -1.771667
C        4.062751   -0.212595    0.298972
H        3.618737   -0.277087    1.301763
H        4.826191   -0.999622    0.246636
C        4.721433    1.158681    0.106709
H        3.950564    1.942885    0.163349
H        5.147263    1.218341   -0.904419
C        5.814800    1.444038    1.141341
H        6.617542    0.699963    1.083352
H        6.262838    2.429630    0.979184
H        5.412993    1.422934    2.161407

32
Ni-E-c_165, G=-1126.800081 a.u.
C        3.152552   -2.039221    0.062122
C        1.927354   -1.265731   -0.078788
C        4.331271   -1.404164    0.331316
C        2.063134    0.145633    0.082142
C        3.296614    0.809463    0.363403
C        4.425069    0.041043    0.487693
C        2.947634    2.219739    0.437657
H        3.614117    3.048352    0.635013
C        1.596415    2.290543    0.206235
H        5.241918   -1.985377    0.435372
H        5.396345    0.479545    0.700914
H        0.957864    3.161279    0.177197
N        1.057421    1.018397   -0.010980
H        3.105974   -3.117023   -0.050684
S        0.413647   -1.900546   -0.407517
Ni      -0.631037    0.260983   -0.391032
C       -1.752536    1.789125   -0.449776
C       -2.756606    0.730185   -0.708842
H       -1.473029    2.442189   -1.277472
H       -1.790226    2.289747    0.519477
H       -2.189036   -0.321138   -0.744598
H       -3.140998    0.750878   -1.734493
C       -3.861165    0.505760    0.336438
H       -3.412808    0.488356    1.338616
H       -4.517523    1.384770    0.302689
C       -4.684084   -0.767122    0.103282
H       -4.018011   -1.642243    0.135964
H       -5.112060   -0.742017   -0.908204
C       -5.806359   -0.939951    1.131773
H       -6.509523   -0.099921    1.096445
H       -6.373117   -1.856500    0.940818
H       -5.406931   -1.000260    2.151034

34
Ni-E-c_166, G=-1165.758932 a.u.
C       -4.561064   -0.649224    0.588784
C       -3.377749   -1.361394    0.495610
C       -2.068437   -0.906503    0.194936
C       -4.831118    0.727584    0.416821
C       -1.738914    0.443088   -0.076548
C       -3.946839    1.741161    0.101253
C       -2.561848    1.635511   -0.123281
H       -5.432699   -1.252809    0.836732
H       -3.453690   -2.430558    0.678586
H       -5.869921    1.019932    0.551352
H       -4.364500    2.743100    0.014314
C       -0.415392    2.119552   -0.575582
H        0.519788    2.609533   -0.817927
C       -1.671868    2.691127   -0.447260
H       -1.929970    3.734961   -0.569147
N       -0.448389    0.773016   -0.354453
S       -0.774566   -2.071180    0.153168
Ni       0.839382   -0.678454   -0.348285
C        2.272283   -1.918934   -0.394969
C        3.034181   -0.662663   -0.684515
H        2.200885   -2.641917   -1.208885
H        2.481944   -2.391850    0.566649
H        2.278689    0.234946   -0.754790
H        3.453479   -0.641979   -1.697681
C        4.062026   -0.212565    0.363392
H        3.599804   -0.262110    1.358430
H        4.882377   -0.943326    0.365425
C        4.626781    1.192769    0.124268
H        3.801247    1.919686    0.128448
H        5.072105    1.240006   -0.879824
C        5.671773    1.603901    1.166771
H        6.526505    0.916489    1.163174
H        6.054183    2.612126    0.971967
H        5.245948    1.597777    2.177560

34
Ni-E-c_167, G=-1165.785041 a.u.
C       -3.473857   -1.425442    0.530459
C       -2.167443   -1.048106    0.234693
C       -1.912547    0.340313    0.003839
C       -2.971436    1.299984    0.076073
C       -4.284467    0.862839    0.380974
C       -4.517131   -0.479363    0.602035
H       -3.689585   -2.474750    0.709212
C       -2.644533    2.656942   -0.165268
H       -5.088330    1.591435    0.435844
H       -5.521613   -0.822198    0.836313
C       -1.346353    3.011609   -0.457088
C       -0.362730    2.004996   -0.508837
H       -3.429716    3.407646   -0.116949
H       -1.066850    4.042712   -0.646825
H        0.668591    2.257158   -0.736739
N       -0.624687    0.720114   -0.288637
S       -0.842765   -2.202513    0.136225
Ni       0.695948   -0.744038   -0.343191
C        2.146447   -1.954676   -0.452103
C        2.900267   -0.684028   -0.714863
H        2.068965   -2.652594   -1.286665
H        2.375500   -2.455587    0.490364
H        2.140446    0.204951   -0.746724
H        3.307784   -0.634057   -1.731992
C        3.941411   -0.266165    0.332893
H        3.492392   -0.347809    1.331863
H        4.762184   -0.995736    0.301564
C        4.502756    1.146409    0.131061
H        3.676971    1.872719    0.170045
H        4.933822    1.226537   -0.877150
C        5.561678    1.525694    1.171591
H        6.416735    0.839858    1.133625
H        5.940589    2.540162    1.004140
H        5.150227    1.485980    2.187531

38
Ni-E-c_168, G=-1205.404828 a.u.
C       -4.582611   -0.419562    0.378176
C       -3.414006   -1.163117    0.192505
C       -2.113251   -0.695213   -0.013533
C       -4.779817    0.967782    0.383919
C       -1.685291    0.628809   -0.112456
C       -3.846719    1.986725    0.199403
C       -2.472294    1.868263   -0.026359
H       -5.480292   -1.014189    0.529770
H       -3.539518   -2.242808    0.201411
H       -5.804154    1.291990    0.546443
H       -4.233226    3.003144    0.235081
C       -0.300576    2.304876   -0.381855
H        0.653967    2.788468   -0.546735
C       -1.537878    2.909559   -0.206009
H       -1.745800    3.970767   -0.203329
N       -0.377654    0.942796   -0.325848
S       -0.797790   -1.922858   -0.273587
C       -0.685476   -2.698897    1.392163
H        0.140631   -3.411039    1.338015
H       -0.487265   -1.947838    2.157558
H       -1.612385   -3.235870    1.602010
Ni       0.895988   -0.519497   -0.480765
C        2.320735   -1.769876   -0.656503
C        3.072350   -0.496249   -0.797564
H        2.227244   -2.393932   -1.546067
H        2.511672   -2.345491    0.252065
H        2.297470    0.407893   -0.745956
H        3.457930   -0.339338   -1.810928
C        4.106383   -0.148215    0.284145
H        3.666931   -0.326706    1.274735
H        4.936974   -0.858155    0.179229
C        4.639599    1.286790    0.197580
H        3.801747    1.992482    0.305605
H        5.060005    1.457920   -0.802981
C        5.701903    1.589895    1.259092
H        6.567950    0.926545    1.152844
H        6.060219    2.620649    1.173134
H        5.302160    1.458151    2.271624

38
Ni-E-c_169, G=-1205.443048 a.u.
C       -3.524827   -1.205339    0.147401
C       -2.206838   -0.822810   -0.003656
C       -1.852605    0.552399   -0.045740
C       -2.880109    1.533482    0.096281
C       -4.223751    1.109536    0.272643
C       -4.539210   -0.230574    0.296884
H       -3.789578   -2.258709    0.148044
C       -2.501537    2.898751    0.049349
H       -5.000004    1.861591    0.379674
H       -5.568711   -0.549910    0.421606
C       -1.178597    3.233280   -0.131884
C       -0.227475    2.203836   -0.269328
H       -3.262449    3.666961    0.155307
H       -0.853781    4.266872   -0.174019
H        0.819700    2.447318   -0.416811
N       -0.535957    0.909071   -0.231075
S       -0.894760   -2.035589   -0.221079
C       -0.718025   -2.705874    1.486723
H       -1.628677   -3.250224    1.743921
H        0.125538   -3.399083    1.462720
H       -0.531212   -1.904795    2.202725
Ni       0.745143   -0.582865   -0.457766
C        2.167381   -1.816949   -0.723478
C        2.918485   -0.539713   -0.850025
H        2.039321   -2.411690   -1.628525
H        2.388571   -2.422836    0.158073
H        2.147351    0.357569   -0.741034
H        3.268795   -0.352286   -1.871011
C        3.992161   -0.231042    0.204494
H        3.588724   -0.441514    1.204079
H        4.815649   -0.939185    0.045911
C        4.527510    1.204626    0.145850
H        3.696630    1.908767    0.308955
H        4.910513    1.408422   -0.863528
C        5.629606    1.470132    1.176382
H        6.488702    0.808953    1.015172
H        5.987934    2.502383    1.111363
H        5.267848    1.305108    2.198221

32
Ni-E-c_170, G=-1189.037179 a.u.
C       -3.707093   -0.957689    0.559904
C       -2.374234   -0.757246    0.264621
C       -1.861340    0.492675   -0.044451
C       -2.713742    1.636490   -0.068632
C       -4.077538    1.451550    0.230259
C       -4.552794    0.178374    0.536432
H       -4.764204    2.294418    0.224003
H       -5.605466    0.039291    0.766429
C       -0.582517    2.171304   -0.578300
H        0.333931    2.683985   -0.846220
N       -0.568957    0.810148   -0.351948
C       -1.843767    2.718401   -0.421514
H       -2.110823    3.759905   -0.544155
H       -4.096464   -1.941035    0.800179
Cl      -1.129708   -2.063755    0.236630
Ni       0.628116   -0.691597   -0.332972
C        2.032084   -1.988518   -0.374700
C        2.778755   -0.748927   -0.685843
H        1.913415   -2.715850   -1.179027
H        2.222038   -2.444866    0.598752
H        1.996039    0.161167   -0.756858
H        3.162372   -0.716442   -1.712028
C        3.809115   -0.249066    0.336365
H        3.375086   -0.316187    1.342542
H        4.658462   -0.945339    0.314825
C        4.305230    1.178573    0.077879
H        3.450026    1.868916    0.106300
H        4.719028    1.241277   -0.938603
C        5.361679    1.633458    1.089912
H        6.244321    0.982941    1.062018
H        5.694432    2.656171    0.882159
H        4.965253    1.612892    2.112230

32
Ni-E-c_171, G=-828.663420 a.u.
C       -3.477158   -1.358188    0.598453
C       -2.209351   -0.951627    0.266892
C       -1.891414    0.355877   -0.033544
C       -2.881784    1.373280   -0.015540
C       -4.198189    0.987573    0.322574
C       -4.474650   -0.345016    0.619327
H       -5.000891    1.719981    0.353835
H       -5.489331   -0.633986    0.878260
C       -0.842868    2.175288   -0.578168
H       -0.007009    2.802994   -0.864153
N       -0.653806    0.826201   -0.371842
C       -2.161052    2.558281   -0.377796
H       -2.555481    3.560904   -0.479380
H       -3.706890   -2.391837    0.831429
F       -1.089230   -1.820220    0.193955
Ni       0.544348   -0.677227   -0.340985
C        1.877035   -2.039547   -0.345569
C        2.683791   -0.849701   -0.671881
H        1.711322   -2.773109   -1.135943
H        2.017700   -2.482099    0.642608
H        1.931672    0.101462   -0.767653
H        3.070738   -0.843697   -1.697239
C        3.721054   -0.364433    0.349333
H        3.278809   -0.404023    1.353272
H        4.548040   -1.087455    0.342566
C        4.262992    1.043240    0.073483
H        3.429965    1.760512    0.087393
H        4.684179    1.078463   -0.941251
C        5.327724    1.478433    1.085482
H        6.189688    0.800355    1.071551
H        5.693356    2.487258    0.865696
H        4.925303    1.484446    2.105623

40
Ni-E-c_172, G=-863.349877 a.u.
C        2.898902    1.919326   -0.150698
C        1.823422    1.053124    0.004684
C        2.049350   -0.312040   -0.117385
C        3.321495   -0.882969   -0.393076
C        4.401595    0.009201   -0.547974
C        4.179350    1.380263   -0.426472
H        2.777113    2.996063   -0.065037
H        5.403255   -0.357554   -0.760356
H        5.014296    2.065833   -0.546460
C        1.726382   -2.472803   -0.179125
H        1.172230   -3.401694   -0.126282
C        0.310587    2.103628    1.600051
H       -0.744694    2.293253    1.822573
H        0.734154    1.466638    2.379306
H        0.847464    3.062074    1.593162
N        1.085017   -1.272094    0.011947
N        0.423466    1.408575    0.294025
C       -0.144900    2.252475   -0.785449
H       -1.203953    2.442055   -0.581156
H        0.377209    3.216205   -0.860187
H       -0.050161    1.724467   -1.736604
C        3.079921   -2.295430   -0.427703
H        3.800739   -3.081846   -0.610507
Ni      -0.549917   -0.476642    0.369015
C       -1.708983   -1.953207    0.506061
C       -2.697781   -0.851201    0.729167
H       -1.491582   -2.595203    1.360670
H       -1.816590   -2.511994   -0.425793
H       -2.123921    0.176913    0.708455
H       -3.095153   -0.832925    1.751029
C       -3.812723   -0.683019   -0.312796
H       -3.370636   -0.723839   -1.317327
H       -4.478127   -1.553171   -0.231703
C       -4.630138    0.605016   -0.156610
H       -3.958983    1.472831   -0.242950
H       -5.054417    0.646304    0.856718
C       -5.756135    0.728971   -1.188327
H       -6.464194   -0.104177   -1.102979
H       -6.318752    1.659477   -1.054158
H       -5.359060    0.722887   -2.210713

34
Ni-E-c_173, G=-842.779315 a.u.
C       -4.328117   -1.104996    0.617274
C       -3.074627   -1.662753    0.479041
C       -1.841602   -1.016130    0.159788
C       -4.784257    0.234798    0.493128
C       -1.729298    0.383988   -0.074426
C       -4.061362    1.370247    0.189844
C       -2.677446    1.459814   -0.070776
H       -5.112577   -1.818195    0.866603
H       -2.981563   -2.735699    0.626816
H       -5.849459    0.374932    0.661640
H       -4.617416    2.305655    0.145258
C       -0.602524    2.194980   -0.555095
H        0.266579    2.792185   -0.803388
C       -1.913680    2.617873   -0.385715
H       -2.287231    3.629840   -0.475140
O       -0.759906   -1.720645    0.073959
N       -0.486519    0.847618   -0.367943
Ni       0.746830   -0.670605   -0.355620
C        2.088504   -2.003672   -0.383424
C        2.911037   -0.799358   -0.675795
H        1.950281   -2.722766   -1.191601
H        2.237722   -2.475536    0.589489
H        2.187748    0.145660   -0.744346
H        3.318496   -0.786149   -1.693699
C        3.958158   -0.378701    0.364793
H        3.503491   -0.421646    1.363404
H        4.757663   -1.131958    0.354120
C        4.558042    1.012394    0.127051
H        3.752580    1.761066    0.142816
H        4.995417    1.052732   -0.880786
C        5.623158    1.388799    1.162191
H        6.458999    0.678686    1.147133
H        6.030649    2.387360    0.968999
H        5.206344    1.388914    2.176713

36
Ni-E-c_174, G=-843.925592 a.u.
C       -3.491478   -0.985496    0.511732
C       -2.176905   -0.686334    0.207749
C       -1.795903    0.623756   -0.044611
C       -2.704708    1.708922   -0.007351
C       -4.051294    1.411654    0.303597
C       -4.417702    0.093632    0.553595
H       -4.801759    2.197060    0.348868
H       -5.453073   -0.134938    0.792118
C       -0.606506    2.376748   -0.523593
H        0.276664    2.949921   -0.781662
N       -0.523302    1.011979   -0.355461
O       -1.079945   -1.569822    0.107523
C       -1.896167    2.849283   -0.325609
H       -2.215437    3.880761   -0.401132
C       -1.318614   -2.964976    0.303934
H       -0.361609   -3.467584    0.177827
H       -1.706155   -3.137461    1.313661
H       -2.038229   -3.327864   -0.437719
H       -3.826580   -1.996996    0.714381
Ni       0.574393   -0.571001   -0.362655
C        1.899912   -1.942593   -0.427983
C        2.714771   -0.737814   -0.711156
H        1.760081   -2.647567   -1.249815
H        2.075689   -2.430091    0.533962
H        1.983530    0.216715   -0.759072
H        3.100380   -0.700836   -1.736493
C        3.771164   -0.318162    0.320367
H        3.334450   -0.387606    1.325294
H        4.582598   -1.057588    0.279513
C        4.341742    1.087771    0.098128
H        3.524053    1.821004    0.144986
H        4.759079    1.154763   -0.916669
C        5.420037    1.460517    1.120702
H        6.267503    0.765573    1.075694
H        5.806114    2.469432    0.939212
H        5.022296    1.434596    2.142425

36
Ni-E-c_175, G=-843.906585 a.u.
C       -3.375403   -0.609368    0.377047
C       -2.103018   -0.150121    0.098336
C       -1.647105    1.160029   -0.093705
C       -2.694812    2.105646    0.029238
C       -4.014341    1.691534    0.313779
C       -4.395613    0.361085    0.493388
H       -2.487596    3.163587   -0.095635
H       -4.776146    2.463741    0.396480
H       -5.423771    0.091374    0.710226
C        0.180235    2.640776   -0.567108
H        1.255166    2.610174   -0.770823
H       -0.303413    3.142534   -1.423204
H        0.029257    3.289872    0.312936
C       -1.934230   -2.360260    0.240298
H       -1.371214   -3.278904    0.205364
N       -0.318693    1.297813   -0.357215
O       -1.198519   -1.199731    0.008475
C       -3.234826   -2.054423    0.464297
H       -4.014122   -2.776203    0.669778
Ni       0.566179   -0.423171   -0.389969
C        1.713169   -1.954770   -0.471130
C        2.675497   -0.855520   -0.711864
H        1.496432   -2.615614   -1.312106
H        1.806072   -2.481848    0.481026
H        2.069403    0.184936   -0.737925
H        3.076691   -0.839262   -1.731817
C        3.763587   -0.599835    0.340120
H        3.308816   -0.637082    1.338676
H        4.474007   -1.436182    0.288177
C        4.513038    0.725721    0.159091
H        3.795767    1.557120    0.215473
H        4.948934    0.762330   -0.849453
C        5.616575    0.933266    1.201464
H        6.368002    0.135999    1.148086
H        6.131856    1.887865    1.048883
H        5.205342    0.934941    2.218182

40
Ni-E-c_176, G=-1149.986620 a.u.
C        3.261619    1.582149   -0.299725
C        2.051965    0.917720   -0.085756
C        2.055562   -0.484186   -0.123127
C        3.232530   -1.253542   -0.367889
C        4.433394   -0.553601   -0.579495
C        4.436921    0.841997   -0.543933
H        3.309566    2.668787   -0.280302
H        5.360325   -1.090117   -0.770587
H        5.369465    1.375917   -0.708463
C        1.444302   -2.590407   -0.059837
H        0.768764   -3.429370    0.048144
C        0.539781    2.670618    1.725728
H       -0.428870    3.130555    1.949472
H        0.851697    2.077191    2.589995
H        1.278113    3.461469    1.555793
N        0.968765   -1.303831    0.063786
C        0.000001    2.759100   -1.106103
H       -0.977056    3.221619   -0.929097
H        0.758518    3.546317   -1.172559
H       -0.035386    2.222773   -2.058742
C        2.802838   -2.618303   -0.320478
H        3.409147   -3.504068   -0.459187
P        0.393121    1.561827    0.250343
Ni      -0.681989   -0.493101    0.398724
C       -1.790867   -2.032479    0.566784
C       -2.797116   -0.955234    0.751605
H       -1.538319   -2.635118    1.439180
H       -1.854085   -2.609087   -0.357242
H       -2.242995    0.102441    0.716544
H       -3.202714   -0.912865    1.769284
C       -3.899078   -0.820782   -0.309106
H       -3.441891   -0.879655   -1.305864
H       -4.558158   -1.694657   -0.217538
C       -4.729840    0.462983   -0.193614
H       -4.065138    1.334210   -0.288279
H       -5.171129    0.521474    0.811602
C       -5.840326    0.552974   -1.245501
H       -6.541431   -0.285462   -1.154037
H       -6.414416    1.480245   -1.140282
H       -5.426607    0.529602   -2.261047

34
Ni-E-c_177, G=-1165.758932 a.u.
C       -4.561064   -0.649223    0.588784
C       -3.377749   -1.361393    0.495610
C       -2.068436   -0.906503    0.194936
C       -4.831118    0.727584    0.416820
C       -1.738914    0.443088   -0.076548
C       -3.946838    1.741162    0.101253
C       -2.561847    1.635511   -0.123281
H       -5.432699   -1.252809    0.836732
H       -3.453690   -2.430558    0.678586
H       -5.869920    1.019933    0.551352
H       -4.364499    2.743100    0.014313
C       -0.415392    2.119552   -0.575582
H        0.519788    2.609532   -0.817927
C       -1.671867    2.691127   -0.447260
H       -1.929969    3.734961   -0.569147
N       -0.448389    0.773015   -0.354453
S       -0.774566   -2.071180    0.153169
Ni       0.839382   -0.678454   -0.348285
C        2.272283   -1.918934   -0.394969
C        3.034181   -0.662663   -0.684515
H        2.200885   -2.641918   -1.208885
H        2.481944   -2.391850    0.566649
H        2.278688    0.234945   -0.754790
H        3.453479   -0.641979   -1.697681
C        4.062025   -0.212565    0.363392
H        3.599804   -0.262110    1.358430
H        4.882377   -0.943326    0.365424
C        4.626780    1.192769    0.124268
H        3.801246    1.919686    0.128448
H        5.072104    1.240007   -0.879825
C        5.671772    1.603902    1.166771
H        6.526505    0.916490    1.163173
H        6.054181    2.612127    0.971967
H        5.245947    1.597778    2.177559

36
Ni-E-c_178, G=-1166.926794 a.u.
C       -3.703320   -0.805211    0.216533
C       -2.339217   -0.614945    0.019406
C       -1.827677    0.680092   -0.069676
C       -2.657995    1.834018    0.050039
C       -4.032759    1.628389    0.266424
C       -4.535082    0.328537    0.347341
H       -4.710826    2.473063    0.365342
H       -5.599218    0.177555    0.508362
C       -0.503625    2.395727   -0.300626
H        0.429217    2.924966   -0.458554
N       -0.519929    1.016834   -0.283368
C       -1.761363    2.940166   -0.102846
H       -2.006447    3.993960   -0.073601
H       -4.127434   -1.804165    0.268859
S       -1.101240   -1.898597   -0.202815
C       -0.885466   -2.517457    1.517070
H       -0.043367   -3.213623    1.514010
H       -0.688813   -1.685320    2.194680
H       -1.795534   -3.041886    1.816269
Ni       0.638429   -0.506273   -0.487006
C        2.027832   -1.791157   -0.711545
C        2.808417   -0.527182   -0.853210
H        1.923669   -2.403513   -1.608611
H        2.246844   -2.386914    0.178487
H        2.067855    0.393608   -0.786335
H        3.198186   -0.376194   -1.866649
C        3.867741   -0.225119    0.216973
H        3.431384   -0.398915    1.209845
H        4.678679   -0.956981    0.100496
C        4.441148    1.195189    0.145320
H        3.624499    1.921274    0.266579
H        4.859987    1.367455   -0.856331
C        5.518559    1.458096    1.202473
H        6.364781    0.769880    1.086559
H        5.907066    2.479656    1.127663
H        5.119640    1.326600    2.215689

40
Ni-E-c_179, G=-883.589951 a.u.
C        3.349431   -0.809930   -0.382609
C        2.090406   -0.275538   -0.122702
C        1.773403    1.060478    0.015984
C        2.840981    1.949585   -0.124092
C        4.135892    1.459835   -0.388601
C        4.411488    0.097492   -0.520525
H        2.686813    3.020057   -0.031231
H        4.946304    2.174172   -0.492408
H        5.421213   -0.243572   -0.723735
C       -0.202557    2.221898   -0.801033
H       -1.261486    2.397972   -0.596275
H        0.310702    3.188652   -0.864917
H       -0.099224    1.699868   -1.754606
C        1.838999   -2.485908   -0.207922
H        1.230821   -3.373999   -0.150243
N        0.370232    1.378307    0.290742
C        0.235454    2.080706    1.602644
H        0.762389    3.042094    1.592643
H       -0.823591    2.261325    1.802403
H        0.652078    1.453987    2.393921
O        1.146846   -1.277635   -0.011503
C        3.148987   -2.247687   -0.431402
H        3.897769   -3.006515   -0.612144
Ni      -0.591479   -0.472768    0.362344
C       -1.724452   -1.994133    0.493406
C       -2.706509   -0.915725    0.715766
H       -1.452535   -2.616957    1.346937
H       -1.787030   -2.537774   -0.451432
H       -2.101538    0.134106    0.686848
H       -3.072302   -0.865261    1.747160
C       -3.820322   -0.705417   -0.319645
H       -3.394501   -0.773245   -1.329303
H       -4.511960   -1.551500   -0.215897
C       -4.587306    0.612307   -0.155266
H       -3.887997    1.456243   -0.263102
H       -4.989455    0.674202    0.865262
C       -5.727746    0.763461   -1.166981
H       -6.463068   -0.041580   -1.056482
H       -6.251932    1.713995   -1.027289
H       -5.353326    0.735611   -2.197057

34
Ni-E-c_180, G=-863.001888 a.u.
C       -4.302575   -1.253685    0.598763
C       -3.022376   -1.732517    0.451889
C       -1.819650   -1.013850    0.145100
C       -4.838284    0.067060    0.498185
C       -1.838126    0.399062   -0.054454
C       -4.193029    1.245400    0.219152
C       -2.802791    1.402399   -0.037490
H       -5.043856   -2.013982    0.833417
H       -2.863178   -2.799905    0.578774
H       -5.909083    0.138089    0.668148
H       -4.791870    2.151582    0.188678
C       -0.795924    2.308990   -0.507380
H        0.091384    2.877443   -0.740107
C       -2.099045    2.627672   -0.333942
H       -2.531570    3.615995   -0.404837
O       -0.708157   -1.636234    0.045999
O       -0.609435    0.952399   -0.341514
Ni       0.820215   -0.627914   -0.361550
C        2.131812   -1.962407   -0.406289
C        2.983501   -0.776472   -0.681640
H        1.938781   -2.658922   -1.222656
H        2.235177   -2.443904    0.567329
H        2.269580    0.177800   -0.729374
H        3.371306   -0.756422   -1.706115
C        4.043347   -0.392015    0.360426
H        3.598620   -0.441598    1.362973
H        4.821517   -1.165397    0.325917
C        4.672976    0.987045    0.129307
H        3.885636    1.755903    0.165997
H        5.097217    1.028168   -0.883316
C        5.760244    1.320922    1.155664
H        6.578673    0.593136    1.115439
H        6.186517    2.311333    0.967357
H        5.359390    1.317336    2.176140

32
Ni-E-c_181, G=-824.523787 a.u.
C       -1.115350    2.322197   -0.525007
C       -2.433457    2.541180   -0.301726
C       -3.037374    1.264719    0.038314
C       -1.988856    0.355898   -0.012291
C       -4.309579    0.764358    0.375795
C       -2.023160   -1.019320    0.230304
C       -3.307563   -1.488982    0.564982
C       -4.404427   -0.605753    0.630110
H       -5.180114    1.409296    0.436746
H       -0.290555    2.961259   -0.799675
H       -2.925816    3.502062   -0.370526
H       -5.374702   -1.020356    0.893119
O       -0.797529    0.979467   -0.355778
O       -0.915297   -1.742541    0.134634
H       -3.439630   -2.546558    0.772596
Ni       0.523471   -0.682012   -0.329374
C        1.875246   -1.966007   -0.369439
C        2.703983   -0.760399   -0.694590
H        1.719688   -2.695586   -1.164613
H        2.038945   -2.425389    0.606721
H        1.992148    0.168817   -0.766202
H        3.101574   -0.779689   -1.716388
C        3.772516   -0.348770    0.327546
H        3.327287   -0.359960    1.331264
H        4.551701   -1.122910    0.324190
C        4.405329    1.021011    0.054219
H        3.619180    1.790581    0.061556
H        4.833098    1.029026   -0.958372
C        5.489706    1.391712    1.071198
H        6.307189    0.660664    1.062538
H        5.919861    2.375307    0.852766
H        5.083491    1.423310    2.089420

32
Ni-E-c_182, G=-1209.269078 a.u.
C        1.645396    2.301043    0.222707
C        2.969207    2.188556    0.446962
C        3.312570    0.780179    0.367789
C        2.113333    0.125249    0.089296
C        4.472250   -0.000155    0.495481
C        1.997237   -1.240519   -0.069341
C        3.140251   -2.018229    0.055558
C        4.365743   -1.381837    0.337658
H        5.431940    0.457113    0.711617
H        0.951058    3.124039    0.180958
H        3.640321    3.012214    0.648175
H        5.253324   -1.998619    0.433260
O        1.072488    1.030352   -0.005223
H        3.090361   -3.095127   -0.062222
Cl       0.386413   -1.883713   -0.422305
Ni      -0.690815    0.292775   -0.399245
C       -1.808178    1.817018   -0.447604
C       -2.806500    0.758436   -0.703182
H       -1.527436    2.468315   -1.276909
H       -1.838324    2.312433    0.525012
H       -2.218101   -0.290106   -0.742094
H       -3.188435    0.767277   -1.730009
C       -3.901334    0.510975    0.345457
H       -3.452645    0.519370    1.347259
H       -4.582314    1.370704    0.298944
C       -4.687060   -0.787842    0.126359
H       -3.996096   -1.643025    0.174496
H       -5.111704   -0.789042   -0.886760
C       -5.807426   -0.977695    1.153841
H       -6.534577   -0.159274    1.103259
H       -6.346145   -1.913006    0.973899
H       -5.410265   -1.011745    2.175066

32
Ni-E-c_183, G=-848.899029 a.u.
C       -1.859322   -2.203027    0.357674
C       -3.163862   -1.922327    0.555729
C       -3.347419   -0.491832    0.371964
C       -2.079642   -0.010866    0.065083
C       -4.396904    0.442415    0.422214
C       -1.795049    1.309758   -0.190562
C       -2.809381    2.243272   -0.147074
C       -4.109433    1.783514    0.163489
H       -5.410302    0.134459    0.655835
H       -1.263764   -3.101002    0.384278
H       -3.923548   -2.649947    0.806470
H       -4.912236    2.512402    0.199426
O       -1.142925   -1.024618    0.046914
H       -2.611266    3.290763   -0.345124
F       -0.469634    1.592526   -0.480054
Ni       0.621720   -0.321910   -0.394751
C        1.797395   -1.788076   -0.390454
C        2.752731   -0.698051   -0.700537
H        1.538986   -2.486878   -1.187949
H        1.856427   -2.242238    0.600915
H        2.125299    0.316634   -0.782648
H        3.131785   -0.741859   -1.727584
C        3.842711   -0.366955    0.329773
H        3.398519   -0.346011    1.333445
H        4.553004   -1.203855    0.317855
C        4.581126    0.947760    0.048655
H        3.859992    1.778971    0.061174
H        5.002377    0.918203   -0.965426
C        5.697086    1.223040    1.061424
H        6.452736    0.429441    1.044263
H        6.201603    2.167766    0.837071
H        5.302105    1.289099    2.081923

36
Ni-E-c_184, G=-864.169666 a.u.
C       -1.842340   -2.391772    0.218456
C       -3.150898   -2.142715    0.437154
C       -3.349003   -0.704589    0.364915
C       -2.090292   -0.185946    0.097806
C       -4.409671    0.211512    0.486781
C       -1.778450    1.151041   -0.061852
C       -2.825940    2.056138    0.058045
C       -4.124315    1.566172    0.331064
H       -5.421046   -0.120066    0.694885
H       -1.238132   -3.283314    0.175781
H       -3.902515   -2.895795    0.629989
H       -4.929213    2.288438    0.421121
O       -1.143180   -1.187813    0.001703
O       -0.435246    1.391157   -0.324127
H       -2.667983    3.122611   -0.053202
C       -0.018532    2.762295   -0.518200
H       -0.541255    3.188080   -1.378710
H       -0.224038    3.341134    0.386052
H        1.053078    2.729334   -0.707713
Ni       0.606567   -0.409186   -0.383182
C        1.751547   -1.905820   -0.484998
C        2.730977   -0.821907   -0.716836
H        1.484901   -2.541479   -1.330875
H        1.806317   -2.433147    0.469578
H        2.120768    0.214790   -0.717052
H        3.107257   -0.792866   -1.745290
C        3.830467   -0.589044    0.329217
H        3.391820   -0.641435    1.334130
H        4.528103   -1.432644    0.247675
C        4.589832    0.731247    0.150346
H        3.882127    1.570677    0.234316
H        5.005407    0.777275   -0.865563
C        5.714977    0.908875    1.174785
H        6.457595    0.107509    1.089302
H        6.233962    1.860514    1.024190
H        5.326239    0.897916    2.199760

38
Ni-E-c_185, G=-1168.997164 a.u.
C        4.615067    0.500021    0.033088
C        3.419937    1.178848    0.120287
C        2.078913    0.685277    0.198632
C        4.899221   -0.899055    0.007281
C        1.818063   -0.706693    0.071860
C        4.019745   -1.949593   -0.005757
C        2.597867   -1.863301   -0.008238
H        5.496687    1.135608   -0.005013
H        3.510820    2.260830    0.151302
H        5.955053   -1.154801   -0.016671
H        4.435297   -2.953013   -0.043239
C        0.432791   -2.456447   -0.127716
H       -0.556370   -2.881932   -0.196539
C        1.681571   -2.970077   -0.125489
H        1.945909   -4.015347   -0.204640
O        0.484366   -1.080303   -0.011721
P        0.677222    1.703066    0.571440
C        1.068123    3.424771    0.005863
H        0.157650    4.017330    0.132994
H        1.845025    3.879729    0.627533
H        1.365219    3.462127   -1.046394
Ni      -0.931537    0.455224   -0.197692
C       -2.276853    1.723509   -0.500112
C       -3.087450    0.495053   -0.810732
H       -2.044134    2.381035   -1.339545
H       -2.568368    2.273433    0.396604
H       -2.397474   -0.441028   -0.743542
H       -3.378173    0.450594   -1.866513
C       -4.263319    0.189819    0.129587
H       -3.919364    0.258154    1.170471
H       -5.008210    0.985098   -0.004143
C       -4.916014   -1.175438   -0.117793
H       -4.163696   -1.967526    0.020160
H       -5.240472   -1.238760   -1.165638
C       -6.109487   -1.439712    0.805824
H       -6.893896   -0.687637    0.662896
H       -6.550533   -2.421842    0.607577
H       -5.810231   -1.413788    1.860359

40
Ni-E-c_186, G=-1170.239540 a.u.
C       -2.613282    2.092416   -0.001444
C       -1.830416    0.936728   -0.026935
C       -2.276406   -0.358574    0.202310
C       -3.645406   -0.479241    0.483356
C       -4.473082    0.656815    0.520522
C       -3.978938    1.941024    0.282411
H       -4.079781   -1.456082    0.675309
H       -5.527985    0.527879    0.741015
H       -4.640942    2.800403    0.316984
C       -1.546050   -2.865401   -1.169434
H       -0.803767   -3.665085   -1.254589
H       -2.508742   -3.304025   -0.887923
H       -1.645649   -2.374578   -2.141249
C       -0.484169    2.652613   -0.481099
H        0.484645    3.063583   -0.717734
C       -0.992486   -2.563380    1.682829
H       -1.973096   -3.011443    1.872757
H       -0.241214   -3.358367    1.646477
H       -0.743911   -1.883342    2.501962
O       -0.514022    1.259267   -0.320306
C       -1.709903    3.186526   -0.299859
H       -1.953913    4.237537   -0.368983
P       -0.989480   -1.646454    0.089307
Ni       0.738561   -0.385821   -0.383154
C        2.069895   -1.702932   -0.497896
C        2.938124   -0.503315   -0.757428
H        1.923952   -2.388132   -1.334969
H        2.252014   -2.226901    0.443024
H        2.271262    0.452333   -0.787098
H        3.333758   -0.497565   -1.779239
C        4.021136   -0.192912    0.288025
H        3.572015   -0.213057    1.290350
H        4.752290   -1.011124    0.258329
C        4.733667    1.145708    0.060579
H        3.994407    1.960664    0.093246
H        5.164106    1.160456   -0.950144
C        5.834933    1.414137    1.091347
H        6.607626    0.637592    1.056107
H        6.321831    2.376337    0.903732
H        5.430057    1.437312    2.110085

34
Ni-E-c_187, G=-1185.974608 a.u.
C       -4.556857   -0.767063    0.584194
C       -3.349906   -1.426239    0.484192
C       -2.046201   -0.922484    0.187661
C       -4.887306    0.608142    0.425989
C       -1.835271    0.455463   -0.059870
C       -4.056153    1.658849    0.123899
C       -2.655891    1.591316   -0.099340
H       -5.401903   -1.407557    0.824904
H       -3.379951   -2.499146    0.655121
H       -5.937499    0.850598    0.563758
H       -4.503407    2.646048    0.045038
C       -0.543796    2.212548   -0.549136
H        0.415259    2.651067   -0.778095
C       -1.795108    2.703022   -0.416184
H       -2.095695    3.735579   -0.526875
O       -0.539888    0.848425   -0.337207
S       -0.731835   -2.027687    0.136548
Ni       0.896018   -0.653916   -0.351897
C        2.306372   -1.894163   -0.409953
C        3.089243   -0.651697   -0.686718
H        2.183445   -2.602976   -1.229586
H        2.473441   -2.375580    0.555030
H        2.339627    0.253887   -0.749529
H        3.493454   -0.630007   -1.704971
C        4.122514   -0.222593    0.365268
H        3.665471   -0.274321    1.362421
H        4.928346   -0.967825    0.353572
C        4.707594    1.174374    0.126358
H        3.893481    1.915848    0.141237
H        5.145347    1.218024   -0.880421
C        5.766946    1.559638    1.163900
H        6.610648    0.860384    1.145316
H        6.161582    2.561910    0.969058
H        5.351218    1.554635    2.178450

32
Ni-E-c_188, G=-1147.503797 a.u.
C        1.713882    2.268430    0.259384
C        3.034854    2.105379    0.495368
C        3.326213    0.687270    0.391115
C        2.110670    0.079535    0.088278
C        4.451496   -0.145737    0.513024
C        1.856528   -1.270387   -0.114544
C        3.002393   -2.073519    0.014574
C        4.258268   -1.514796    0.320033
H        5.432305    0.255851    0.747144
H        1.053041    3.119291    0.228079
H        3.731397    2.901969    0.719471
H        5.110845   -2.183282    0.407964
O        1.106770    1.039607    0.003581
H        2.911132   -3.146422   -0.125549
S        0.213171   -1.791723   -0.491502
Ni      -0.654712    0.325291   -0.413290
C       -1.780586    1.887677   -0.424191
C       -2.749777    0.807994   -0.694891
H       -1.547985    2.570059   -1.242896
H       -1.842747    2.372201    0.552232
H       -2.152262   -0.244736   -0.776331
H       -3.160157    0.831454   -1.710751
C       -3.821545    0.507875    0.362020
H       -3.352159    0.508643    1.354391
H       -4.536007    1.342320    0.351297
C       -4.565973   -0.814363    0.140182
H       -3.843708   -1.642408    0.156956
H       -5.014594   -0.815027   -0.863412
C       -5.655209   -1.064989    1.188003
H       -6.411121   -0.270151    1.174344
H       -6.167568   -2.015870    1.005953
H       -5.230664   -1.103542    2.198488

36
Ni-E-c_189, G=-1187.162499 a.u.
C       -1.653865   -2.399788    0.443072
C       -2.990118   -2.286830    0.581692
C       -3.338221   -0.898635    0.341268
C       -2.133391   -0.251807    0.068427
C       -4.508533   -0.124275    0.318589
C       -1.989011    1.092467   -0.230345
C       -3.166457    1.845287   -0.264931
C       -4.402497    1.234613    0.017194
H       -5.476870   -0.569216    0.523216
H       -0.951638   -3.213328    0.522982
H       -3.663524   -3.096402    0.827355
H       -5.300841    1.842754   -0.012135
O       -1.082142   -1.152104    0.126071
H       -3.128659    2.900924   -0.514976
S       -0.342982    1.694635   -0.603708
C        0.094649    2.609242    0.935888
H        1.125751    2.949730    0.813591
H       -0.562556    3.475392    1.029840
H        0.008911    1.965038    1.812075
Ni       0.667237   -0.432555   -0.376750
C        1.756631   -1.995648   -0.341985
C        2.757488   -0.982382   -0.714431
H        1.432503   -2.701734   -1.107803
H        1.818197   -2.417034    0.663319
H        2.182335    0.083228   -0.804325
H        3.095027   -1.066037   -1.753187
C        3.899959   -0.677294    0.265235
H        3.496249   -0.612616    1.284232
H        4.569853   -1.546716    0.249730
C        4.691427    0.591891   -0.073747
H        4.013644    1.459168   -0.056361
H        5.071665    0.519360   -1.101746
C        5.857613    0.834617    0.889601
H        6.571929    0.003910    0.863255
H        6.399773    1.747636    0.624768
H        5.506427    0.941405    1.922768

38
Ni-E-c_190, G=-878.623821 a.u.
C       -2.313770    2.533548    0.266137
C       -1.284899    3.398666    0.094711
C       -0.417961    1.322553   -0.149366
H       -1.264129    4.477267    0.128998
N       -0.141422    2.640484   -0.156642
N       -1.765833    1.262585    0.113369
C        1.177234    3.224468   -0.401667
H        1.150225    3.841623   -1.303666
H        1.476307    3.837627    0.452395
H        1.894530    2.415825   -0.536193
H       -3.354628    2.717261    0.477584
C       -2.381390   -0.002285    0.185576
C       -3.734888   -0.185539    0.446055
N       -1.526950   -1.029161   -0.024601
C       -4.224296   -1.490150    0.490046
H       -4.390438    0.661328    0.609947
C       -2.013506   -2.284451    0.020668
C       -3.352902   -2.557440    0.274384
H       -5.276312   -1.665777    0.690962
H       -1.296693   -3.076259   -0.153519
H       -3.697589   -3.584821    0.300662
Ni       0.300484   -0.481929   -0.364825
C        1.181213   -2.163019   -0.614787
C        2.314999   -1.233730   -0.776167
H        0.833907   -2.685523   -1.507367
H        1.180284   -2.781369    0.285261
H        1.889384   -0.101957   -0.669524
H        2.686360   -1.173034   -1.804946
C        3.450842   -1.275907    0.256337
H        3.020352   -1.331629    1.264860
H        3.993483   -2.216732    0.097263
C        4.427898   -0.097679    0.165614
H        3.880166    0.842648    0.333382
H        4.835181   -0.040726   -0.853341
C        5.577948   -0.201270    1.172699
H        6.166778   -1.110744    1.007192
H        6.255935    0.653855    1.085924
H        5.203623   -0.228791    2.202905

40
Ni-E-c_191, G=-954.833919 a.u.
C       -2.348226    2.005109    0.128161
C       -1.490568    3.065567   -0.031196
C       -0.214753    1.184284   -0.235458
H       -1.672588    4.128741   -0.009591
N       -0.219268    2.537948   -0.247420
N       -1.525276    0.882870   -0.004478
C        0.966039    3.367995   -0.466586
H        0.838695    3.967368   -1.371853
H        1.120522    4.028098    0.390762
H        1.828608    2.712588   -0.581749
C       -1.974268   -0.417445    0.083808
C       -3.337069   -0.648204    0.322900
N       -1.025339   -1.356865   -0.075283
C       -3.714896   -2.001232    0.398773
C       -1.419365   -2.640758    0.002543
C       -2.751548   -2.993290    0.237869
H       -4.752668   -2.264445    0.581558
H       -0.647640   -3.389177   -0.127396
H       -3.019872   -4.042334    0.292206
C       -4.214404    0.500774    0.466253
H       -5.268428    0.320316    0.651223
C       -3.744467    1.775843    0.373387
H       -4.407827    2.626676    0.481305
Ni       0.734225   -0.555305   -0.391949
C        1.821482   -2.115282   -0.579449
C        2.836848   -1.055702   -0.737196
H        1.562092   -2.695365   -1.466247
H        1.869796   -2.708673    0.335859
H        2.274446    0.014583   -0.675583
H        3.229074   -0.977699   -1.757075
C        3.937499   -0.933447    0.326688
H        3.486083   -1.018040    1.324032
H        4.597169   -1.802840    0.208679
C        4.762951    0.355288    0.231079
H        4.096795    1.223212    0.354159
H        5.193978    0.437034   -0.776361
C        5.882446    0.421528    1.274959
H        6.584989   -0.411012    1.154032
H        6.451511    1.352313    1.183928
H        5.479951    0.373340    2.293744

36
Ni-E-c_192, G=-840.097512 a.u.
C       -2.783851    2.122598    0.316359
C       -2.505364   -0.402042    0.250162
C       -3.715183   -1.014587    0.523338
C       -1.886863    3.129312    0.115801
C       -0.771208    1.170867   -0.135162
H       -2.011436    4.200839    0.144297
N       -0.664912    2.528467   -0.157969
N       -2.083847    0.943559    0.158996
C        0.559672    3.258594   -0.442432
H        0.449965    3.856231   -1.353507
H        0.813874    3.920635    0.391706
H        1.364307    2.536626   -0.583811
C       -2.088842   -2.545078    0.146038
H       -1.501460   -3.442289    0.008094
C       -3.436656   -2.409501    0.453817
H       -4.143965   -3.213740    0.611551
H       -3.835770    2.148238    0.552954
H       -4.663712   -0.541033    0.741386
N       -1.513424   -1.308274    0.020096
Ni       0.168059   -0.555951   -0.354085
C        1.226065   -2.124219   -0.598647
C        2.256119   -1.071275   -0.789446
H        0.940641   -2.701647   -1.478165
H        1.314143   -2.731136    0.303983
H        1.732774    0.002072   -0.702925
H        2.629188   -1.007870   -1.818604
C        3.398541   -0.998310    0.233546
H        2.975534   -1.073968    1.244072
H        4.028027   -1.887517    0.093131
C        4.264430    0.262798    0.126935
H        3.631513    1.150411    0.275758
H        4.669434    0.341587   -0.892201
C        5.415812    0.286222    1.137760
H        6.086241   -0.569639    0.993060
H        6.014775    1.198698    1.040276
H        5.039521    0.241587    2.167038

38
Ni-E-c_193, G=-916.300397 a.u.
C       -2.662828    1.648820    0.159754
C       -1.972620   -0.658418    0.106596
C       -3.247822   -1.146489    0.362398
C       -4.276746   -0.161460    0.523653
C       -3.999536    1.190700    0.426823
C       -1.946544    2.824199   -0.015419
C       -0.433193    1.113864   -0.243394
H       -5.300555   -0.466703    0.726147
H       -4.788803    1.923988    0.550973
H       -2.258321    3.856267    0.007970
N       -0.619022    2.465080   -0.254217
N       -1.688811    0.667457    0.009344
C        0.441435    3.432135   -0.490146
H        0.222764    4.030644   -1.380487
H        0.549185    4.099597    0.371000
H        1.374159    2.888274   -0.642907
C       -1.684171   -2.778431    0.118117
H       -1.149385   -3.715978    0.046577
C       -3.035225   -2.573166    0.366890
H       -3.773276   -3.347597    0.530642
N       -1.010326   -1.570745   -0.046796
Ni       0.643319   -0.639392   -0.390353
C        1.845269   -2.100343   -0.563904
C        2.785731   -0.963330   -0.745070
H        1.638121   -2.717757   -1.438370
H        1.950226   -2.678470    0.355794
H        2.166939    0.054407   -0.706773
H        3.189931   -0.894188   -1.761982
C        3.877763   -0.766394    0.316321
H        3.424473   -0.853197    1.312719
H        4.588064   -1.599217    0.223922
C        4.630888    0.564547    0.203609
H        3.915077    1.394124    0.300818
H        5.067670    0.651637   -0.801589
C        5.734150    0.719142    1.255618
H        6.483948   -0.075950    1.162690
H        6.252239    1.679163    1.152350
H        5.322433    0.669137    2.270990

35
Ni-E-c_194, G=-822.904295 a.u.
C       -1.713208    1.459719    0.053389
C       -2.183904    2.778975    0.161375
C       -1.076639    3.608399   -0.074531
C        0.016223    2.759858   -0.315283
N       -0.363362    1.464929   -0.238829
H       -3.197035    3.091965    0.381732
H       -1.060503    4.690887   -0.073422
H        1.041802    3.030379   -0.537258
C       -2.323710    0.174085    0.177684
C       -3.684262   -0.065530    0.468149
N       -1.472961   -0.889092   -0.011082
C       -4.151486   -1.363475    0.559725
H       -4.345688    0.781513    0.615325
C       -1.941483   -2.147484    0.080483
C       -3.267204   -2.436711    0.362594
H       -5.198557   -1.550103    0.783068
H       -1.213339   -2.933638   -0.080995
H       -3.597486   -3.467526    0.426243
Ni       0.317403   -0.332328   -0.390291
C        1.272905   -1.963476   -0.587200
C        2.374315   -0.977553   -0.786969
H        0.985653   -2.551474   -1.461422
H        1.334495   -2.565007    0.323332
H        1.920528    0.117959   -0.738277
H        2.764993   -0.967051   -1.811257
C        3.504210   -0.949272    0.252254
H        3.063318   -0.974677    1.257735
H        4.081397   -1.877440    0.141464
C        4.441023    0.258486    0.128115
H        3.856348    1.182480    0.243491
H        4.865108    0.287100   -0.885776
C        5.576162    0.242039    1.157087
H        6.199721   -0.653535    1.045771
H        6.226272    1.116866    1.045815
H        5.182311    0.247278    2.180727

35
Ni-E-c_195, G=-843.139214 a.u.
C       -1.877570   -2.678649    0.222987
C       -3.201797   -2.602325    0.502831
C       -3.555829   -1.213047    0.514610
C       -2.424661   -0.503429    0.239948
O       -1.374980   -1.401069    0.057041
H       -1.166449   -3.480086    0.107599
H       -3.862602   -3.438306    0.682678
H       -4.538049   -0.804305    0.705511
C       -2.045450    0.888572    0.092620
C       -2.954307    1.942368    0.238397
N       -0.734956    1.110072   -0.200627
C       -2.503032    3.247904    0.078486
H       -3.992794    1.735450    0.472368
C       -0.311610    2.379480   -0.352786
C       -1.157555    3.474197   -0.222640
H       -3.192120    4.079507    0.187200
H        0.739706    2.508931   -0.585807
H       -0.767971    4.477255   -0.354992
Ni       0.335610   -0.557373   -0.356274
C        1.517733   -2.036393   -0.545712
C        2.450783   -0.918324   -0.770590
H        1.250688   -2.653260   -1.405267
H        1.627877   -2.595306    0.385916
H        1.802834    0.108334   -0.714619
H        2.790281   -0.833682   -1.808621
C        3.574080   -0.673658    0.246363
H        3.172675   -0.781331    1.262404
H        4.304011   -1.482413    0.111335
C        4.271456    0.683618    0.094127
H        3.533168    1.488476    0.234239
H        4.649260    0.785432   -0.932508
C        5.423332    0.871281    1.086601
H        6.194836    0.105707    0.945991
H        5.897536    1.849027    0.956130
H        5.071126    0.805504    2.122725

37
Ni-E-c_196, G=-919.322834 a.u.
C       -4.310369   -0.528754    0.490319
C       -3.071464   -1.173832    0.336410
C       -1.858096   -0.526964    0.077326
C       -4.583517    0.840532    0.419461
C       -1.498348    0.793069   -0.096375
C       -3.738545    1.940661    0.182280
C       -2.360918    1.959726   -0.051890
H       -5.162644   -1.173886    0.688784
H       -5.627406    1.100127    0.573262
H       -4.231845    2.910445    0.181701
O       -0.837527   -1.447865   -0.016989
N       -0.215748    1.129617   -0.342927
C       -0.211957    2.500776   -0.463367
H        0.712752    3.025378   -0.666815
C       -1.411854   -2.707603    0.185561
C       -2.737669   -2.586980    0.399169
H       -3.424648   -3.401269    0.583552
H       -0.725714   -3.538114    0.139477
C       -1.476178    3.045480   -0.296266
H       -1.737015    4.093650   -0.343707
Ni       0.918566   -0.490417   -0.399866
C        2.167059   -1.924328   -0.491978
C        3.060284   -0.773963   -0.709584
H        1.964090   -2.576400   -1.343278
H        2.257608   -2.451170    0.460422
H        2.369928    0.227559   -0.715195
H        3.442992   -0.704612   -1.733697
C        4.124544   -0.451074    0.348690
H        3.679638   -0.541420    1.348208
H        4.891297   -1.233417    0.275442
C        4.774443    0.927952    0.182413
H        4.000041    1.705980    0.259919
H        5.196746    1.011039   -0.828481
C        5.870054    1.193110    1.219926
H        6.676238    0.454640    1.142099
H        6.312131    2.184278    1.078054
H        5.471593    1.147604    2.240340

33
Ni-E-c_197, G=-804.621114 a.u.
C       -2.224793   -2.305680    0.252816
C       -3.524866   -2.080136    0.556212
C       -3.737904   -0.658881    0.564011
C       -2.546525   -0.059349    0.261352
O       -1.597417   -1.078094    0.066080
H       -1.598699   -3.172913    0.129700
H       -4.265915   -2.842071    0.756075
H       -4.665347   -0.144741    0.769221
C       -1.984217    1.244255    0.086311
C       -2.509322    2.536190    0.171544
N       -0.639217    1.300002   -0.238566
C       -1.441197    3.412783   -0.112915
H       -3.531698    2.802460    0.408302
C       -0.320645    2.617437   -0.357172
H       -1.478960    4.494477   -0.138648
H        0.686808    2.924562   -0.610458
Ni       0.182940   -0.426464   -0.374982
C        1.231050   -2.013189   -0.553142
C        2.246574   -0.961223   -0.784503
H        0.947730   -2.625955   -1.410547
H        1.322529   -2.581932    0.374804
H        1.699911    0.114734   -0.757021
H        2.616984   -0.927378   -1.815454
C        3.375900   -0.801937    0.242698
H        2.949474   -0.859740    1.252730
H        4.042260   -1.668496    0.134205
C        4.183167    0.493220    0.092665
H        3.509224    1.354205    0.207345
H        4.589504    0.552628   -0.927046
C        5.326489    0.602377    1.106660
H        6.036629   -0.226144    0.995395
H        5.882172    1.537515    0.977750
H        4.946692    0.579313    2.135242

39
Ni-E-s_001, G=-895.793117 a.u.
C       -3.659185   -1.627851    0.468021
C       -3.679299   -0.267652    0.522662
C       -1.548631   -0.950096    0.003511
N       -2.365341   -2.020677    0.150452
H       -4.454534   -2.340013    0.624534
H       -4.478656    0.426293    0.726383
C       -2.403893    2.609784    0.305825
C       -1.383625    3.488082    0.103945
H       -3.444582    2.767516    0.539114
H       -1.381468    4.566952    0.131052
N       -1.820600    1.365985    0.147640
N       -2.381120    0.106473    0.234776
N       -0.238788    2.747002   -0.165605
C       -0.490324    1.416583   -0.143981
C       -1.949190   -3.421284    0.044834
H       -1.643413   -3.799838    1.024026
H       -2.787511   -4.011724   -0.329294
H       -1.116936   -3.491358   -0.651926
C        1.067176    3.344658   -0.446841
H        1.368902    3.986018    0.385076
H        1.794593    2.542786   -0.567742
H        1.018922    3.934194   -1.366190
Ni       0.233249   -0.412799   -0.367865
C        2.278864   -1.111899   -0.789354
C        1.145437   -2.064430   -0.626120
H        2.661344   -1.080484   -1.815533
H        1.864930   -0.001122   -0.700936
H        1.181720   -2.701547    0.259420
H        0.838941   -2.603425   -1.523957
C        3.410794   -1.166054    0.248324
H        2.975065   -1.192841    1.256145
H        3.934982   -2.120676    0.111353
C        4.412497   -0.010069    0.141785
H        3.882470    0.944452    0.284824
H        4.828301    0.017684   -0.874977
C        5.553096   -0.114592    1.159478
H        6.124724   -1.039088    1.018186
H        6.249045    0.724712    1.060057
H        5.170843   -0.112681    2.187235

41
Ni-E-s_002, G=-971.994926 a.u.
C       -3.138830   -2.094190    0.348107
C       -3.246828   -0.719422    0.343610
C       -1.031261   -1.301471   -0.050025
N       -1.804712   -2.414867    0.110416
H       -3.888277   -2.855771    0.497874
C       -2.489115    2.007061    0.151628
C       -1.690794    3.118324   -0.017334
H       -1.937258    4.168569    0.005474
N       -1.581906    0.972594    0.008183
N       -1.945181   -0.324105    0.100099
N       -0.391893    2.670566   -0.244682
C       -0.300693    1.307144   -0.232890
C       -1.307363   -3.790686    0.044525
H       -1.478775   -4.293852    0.999635
H       -1.820951   -4.332750   -0.753612
H       -0.240134   -3.757967   -0.164694
C        0.741427    3.567947   -0.475438
H        0.867463    4.237519    0.379228
H        1.638168    2.961030   -0.596390
H        0.574900    4.156511   -1.381452
C       -3.864352    1.642387    0.409478
H       -4.600904    2.428468    0.527665
C       -4.229753    0.329421    0.502036
H       -5.260467    0.055987    0.694755
Ni       0.687901   -0.484430   -0.382521
C        2.823329   -0.898499   -0.742620
C        1.826695   -1.992213   -0.567662
H        3.219397   -0.847739   -1.762870
H        2.260697    0.143496   -0.695233
H        1.923655   -2.585393    0.343849
H        1.605080   -2.595855   -1.448892
C        3.930106   -0.770065    0.315762
H        3.479908   -0.827460    1.315931
H        4.582398   -1.647427    0.217591
C        4.766293    0.509211    0.191435
H        4.106857    1.384995    0.292539
H        5.198599    0.563957   -0.817329
C        5.885759    0.591824    1.234204
H        6.581701   -0.249112    1.134319
H        6.462636    1.515532    1.121598
H        5.482204    0.571355    2.253603

23
Ni-E-s_003, G=-1363.839856 a.u.
C       -3.006828    1.374395    0.208009
H       -3.685910    2.217487    0.256507
C       -3.369461    0.136115    0.512262
H       -4.367567   -0.137436    0.833056
Cl      -2.273878   -1.239058    0.435818
Cl      -1.392131    1.813876   -0.310878
Ni      -0.326536   -0.308532   -0.257524
C        1.749010   -0.851776   -0.709208
C        0.758546   -1.868847   -0.308519
H        2.046363   -0.934928   -1.760603
H        1.178910    0.205617   -0.774425
H        0.851880   -2.304891    0.687831
H        0.384844   -2.556179   -1.068827
C        2.925346   -0.562106    0.235386
H        2.555242   -0.494915    1.266610
H        3.584449   -1.438991    0.194813
C        3.716034    0.700203   -0.129897
H        3.047018    1.573128   -0.087163
H        4.060907    0.624461   -1.170063
C        4.915898    0.929380    0.794559
H        5.621190    0.092196    0.743443
H        5.456600    1.837556    0.511525
H        4.599963    1.039703    1.838440

29
Ni-E-s_004, G=-1517.458715 a.u.
C       -3.308451    1.782776   -0.109234
C       -2.254913    0.872033   -0.101765
C       -2.481811   -0.463878    0.221886
C       -3.758778   -0.914467    0.542874
C       -4.815107   -0.002457    0.535688
C       -4.591097    1.336715    0.211843
H       -3.124667    2.821406   -0.362468
H       -3.921727   -1.957491    0.792804
H       -5.813517   -0.346459    0.784727
H       -5.414272    2.043521    0.206869
Cl      -1.153753   -1.651522    0.239211
Cl      -0.633550    1.462595   -0.513765
Ni       0.681321   -0.480741   -0.340858
C        2.835662   -0.745317   -0.640098
C        1.964162   -1.881133   -0.281627
H        3.215741   -0.804499   -1.666103
H        2.137440    0.224558   -0.769198
H        2.048438   -2.286504    0.728280
H        1.742322   -2.624836   -1.048156
C        3.895174   -0.287460    0.373594
H        3.448282   -0.254120    1.375658
H        4.665920   -1.068651    0.399492
C        4.535516    1.063477    0.032046
H        3.755526    1.839522    0.008073
H        4.959481    1.018828   -0.980371
C        5.626693    1.465632    1.029298
H        6.438547    0.729664    1.046658
H        6.060955    2.433721    0.761646
H        5.226379    1.548316    2.046499

23
Ni-E-s_005, G=-643.096931 a.u.
C       -3.074388    1.372432    0.040861
H       -3.684959    2.259435   -0.051013
C       -3.415573    0.191439    0.524083
H       -4.362283   -0.138566    0.925398
F       -2.442675   -0.800145    0.535357
F       -1.786062    1.531238   -0.413485
Ni      -0.660398   -0.270099   -0.197602
C        1.393748   -0.900513   -0.595097
C        0.387723   -1.824467   -0.036227
H        1.672582   -1.137041   -1.628070
H        0.828827    0.146134   -0.808183
H        0.479299   -2.108824    1.014265
H       -0.019560   -2.605571   -0.680864
C        2.585128   -0.486905    0.279809
H        2.232716   -0.275501    1.297604
H        3.239718   -1.365527    0.350127
C        3.373424    0.708160   -0.270635
H        2.707856    1.582255   -0.337465
H        3.699303    0.487309   -1.296088
C        4.590314    1.056138    0.592458
H        5.292458    0.216387    0.644609
H        5.127916    1.914045    0.177585
H        4.293636    1.310699    1.616587

29
Ni-E-s_006, G=-796.723529 a.u.
C       -3.181730    1.734908   -0.288292
C       -2.153656    0.817251   -0.204791
C       -2.372316   -0.474162    0.238986
C       -3.618935   -0.922099    0.622241
C       -4.673208   -0.003147    0.543766
C       -4.457575    1.303474    0.095890
H       -2.990554    2.743248   -0.639261
H       -3.759344   -1.941226    0.965816
H       -5.669083   -0.317933    0.836533
H       -5.287394    2.000009    0.042158
F       -0.854613    1.143800   -0.561837
F       -1.257948   -1.319367    0.282105
Ni       0.449041   -0.499547   -0.313898
C        2.593120   -0.812457   -0.593840
C        1.699346   -1.892630   -0.130576
H        2.968188   -0.967108   -1.611705
H        1.898344    0.149876   -0.812491
H        1.770353   -2.203234    0.913966
H        1.453835   -2.699217   -0.823719
C        3.656668   -0.269755    0.370645
H        3.214202   -0.148021    1.367774
H        4.424213   -1.049568    0.460757
C        4.299928    1.044040   -0.090429
H        3.522199    1.817866   -0.178067
H        4.718609    0.909922   -1.097079
C        5.397324    1.527006    0.863123
H        6.206913    0.792416    0.940222
H        5.833086    2.466634    0.510274
H        5.002531    1.699169    1.871211

31
Ni-E-s_007, G=-632.761439 a.u.
N       -1.305298    1.644387   -0.061368
C       -2.536592    1.563611    0.289614
H       -3.170212    2.438735    0.444864
C       -3.076256    0.206885    0.478883
H       -4.114430    0.055396    0.777055
N       -2.270174   -0.774036    0.276145
C       -0.680964    2.944127   -0.275649
H        0.181349    3.033819    0.393248
H       -0.310313    2.989642   -1.305094
H       -1.373606    3.773213   -0.096784
C       -2.725640   -2.151246    0.441123
H       -2.585457   -2.683475   -0.504028
H       -2.104249   -2.638755    1.197727
H       -3.777670   -2.196874    0.739760
Ni      -0.516115   -0.192091   -0.239567
C        1.511568   -0.849177   -0.779231
C        0.428720   -1.815704   -0.472177
H        1.797194   -0.846768   -1.836793
H        1.051932    0.252395   -0.704762
H        0.525361   -2.382645    0.455984
H        0.034161   -2.405705   -1.300821
C        2.726780   -0.795959    0.159203
H        2.380309   -0.803914    1.201215
H        3.286684   -1.728174    0.010255
C        3.648373    0.405852   -0.081405
H        3.079407    1.336262    0.069326
H        3.973270    0.409953   -1.130888
C        4.875318    0.403723    0.836084
H        5.484276   -0.494003    0.680028
H        5.510458    1.273886    0.642947
H        4.583209    0.430441    1.892533

37
Ni-E-s_008, G=-861.417895 a.u.
C        0.116973    2.515406   -0.327681
C       -0.611425    3.694274   -0.187814
C       -1.974232    3.604325    0.087737
C       -2.561315    2.345710    0.213950
C       -1.770894    1.205475    0.061301
N       -0.443654    1.301354   -0.207154
H       -2.576471    4.499887    0.203558
H        1.180071    2.535862   -0.542262
H       -0.115751    4.652854   -0.293952
H       -3.620133    2.262058    0.427843
C       -2.278010   -0.180923    0.170852
C       -3.606480   -0.510142    0.442363
N       -1.341936   -1.151529   -0.015365
C       -3.979009   -1.851108    0.523394
H       -4.346455    0.267241    0.589732
C       -1.703995   -2.443365    0.062995
C       -3.012742   -2.835634    0.330586
H       -5.009625   -2.118531    0.734045
H       -0.918975   -3.171777   -0.094069
H       -3.257521   -3.890597    0.384291
Ni       0.408235   -0.474963   -0.375173
C        2.500343   -1.012185   -0.776500
C        1.449479   -2.042735   -0.585417
H        2.868402   -0.957172   -1.806828
H        1.975925    0.059647   -0.703582
H        1.516569   -2.639219    0.327225
H        1.161819   -2.624212   -1.463137
C        3.634449   -0.930143    0.255400
H        3.209351   -0.999422    1.265469
H        4.258881   -1.822474    0.118489
C        4.500297    0.329777    0.134424
H        3.867427    1.219864    0.275346
H        4.904381    0.396870   -0.885118
C        5.650803    0.358366    1.145673
H        6.321532   -0.496985    1.005143
H        6.247208    1.269815    1.037058
H        5.276467    0.323898    2.175642

39
Ni-E-s_009, G=-937.637713 a.u.
C       -0.750196    3.532826   -0.282002
C       -2.082229    3.257828   -0.037003
C       -2.502905    1.913497    0.091661
C       -1.511280    0.916700   -0.041411
C        0.165570    2.470563   -0.399254
C       -3.858647    1.511605    0.345373
C       -1.863880   -0.466611    0.075951
C       -3.203086   -0.839209    0.324998
C       -4.193769    0.193112    0.457105
C       -3.478615   -2.222407    0.427746
H       -4.494133   -2.557533    0.618600
C       -2.449317   -3.133212    0.283248
C       -1.143468   -2.672645    0.036610
H       -4.617770    2.281370    0.447147
H       -0.396947    4.552849   -0.385969
H       -2.807152    4.061391    0.057154
H        1.216118    2.662731   -0.591551
H       -5.222259   -0.097752    0.648709
H       -2.628146   -4.200262    0.356293
H       -0.319223   -3.365640   -0.080731
N       -0.854195   -1.375047   -0.064766
N       -0.199180    1.194371   -0.282827
Ni       0.827757   -0.513936   -0.396128
C        2.970813   -0.851388   -0.736209
C        2.020060   -1.975653   -0.548640
H        3.358650   -0.781347   -1.758349
H        2.344389    0.166205   -0.699373
H        2.118022   -2.545145    0.378226
H        1.809989   -2.597812   -1.420311
C        4.064804   -0.640168    0.320593
H        3.622153   -0.729950    1.321469
H        4.775738   -1.470305    0.218752
C        4.807632    0.695172    0.191939
H        4.088023    1.521987    0.296494
H        5.230317    0.780153   -0.818693
C        5.922697    0.856571    1.230078
H        6.676728    0.067955    1.126037
H        6.430655    1.819384    1.115022
H        5.526179    0.807161    2.251121

37
Ni-E-s_010, G=-786.343915 a.u.
C        3.611122    0.858918    0.465366
C        2.237867    0.500835    0.167875
C        4.562530   -0.105319    0.523864
C        1.915105   -0.952229   -0.065181
C        2.994370   -1.919042    0.014226
C        4.253286   -1.504496    0.295719
H        5.589947    0.166041    0.746415
H        5.060657   -2.227895    0.354302
N        0.661570   -1.190483   -0.322394
N        1.219440    1.313577    0.075936
H        3.878093    1.892852    0.639777
H        2.792187   -2.968953   -0.154081
C        1.327317    2.755499    0.268581
H        0.983117    3.254566   -0.642067
H        0.656860    3.048548    1.081816
H        2.337352    3.094506    0.500256
C        0.131275   -2.522048   -0.580056
H       -0.696051   -2.704891    0.114243
H       -0.281032   -2.540944   -1.595588
H        0.860635   -3.327376   -0.479127
Ni      -0.423774    0.452520   -0.338742
C       -2.579248    0.733321   -0.696072
C       -1.673304    1.876227   -0.416461
H       -2.947257    0.719512   -1.727873
H       -1.920151   -0.261494   -0.715293
H       -1.806604    2.380029    0.542964
H       -1.472254    2.564040   -1.239112
C       -3.682905    0.416860    0.324625
H       -3.258694    0.447683    1.337100
H       -4.414458    1.233262    0.269256
C       -4.386455   -0.925142    0.088822
H       -3.646914   -1.738739    0.146630
H       -4.790794   -0.948846   -0.932484
C       -5.513042   -1.187864    1.093300
H       -6.286056   -0.413365    1.031704
H       -5.993028   -2.152648    0.901276
H       -5.134450   -1.201233    2.122230

35
Ni-E-s_011, G=-860.118575 a.u.
C       -3.229120   -1.003120    0.372389
C       -1.913746   -0.497600    0.097470
C       -4.230355   -0.079322    0.478741
C       -1.656002    0.879798   -0.056987
C       -2.712091    1.854548    0.054722
C       -3.965678    1.381256    0.316461
C       -1.995899    3.121391   -0.175593
H       -2.418483    4.116416   -0.179456
C       -0.691529    2.792834   -0.384426
H       -5.256939   -0.369877    0.684313
H       -4.819605    2.045462    0.416328
H        0.145844    3.445148   -0.588360
N       -0.476015    1.370517   -0.308850
C       -1.678537   -2.661058    0.220731
H       -1.124411   -3.587993    0.191913
N       -0.991673   -1.416676    0.001669
C       -3.005818   -2.458708    0.444157
H       -3.747170   -3.221772    0.636159
Ni       0.672479   -0.482792   -0.378980
C        2.829470   -0.745798   -0.736910
C        1.911685   -1.892266   -0.504846
H        3.203794   -0.705422   -1.765794
H        2.183350    0.249814   -0.725357
H        2.012148   -2.427285    0.441561
H        1.685291   -2.541358   -1.351999
C        3.931355   -0.483920    0.302253
H        3.497747   -0.535514    1.309740
H        4.648199   -1.311764    0.227975
C        4.659519    0.851865    0.109631
H        3.933484    1.675394    0.184466
H        5.073197    0.896279   -0.907208
C        5.781956    1.065261    1.130321
H        6.541634    0.278885    1.053909
H        6.280634    2.026142    0.968892
H        5.394432    1.057760    2.155955

37
Ni-E-s_012, G=-899.098144 a.u.
C       -4.266441   -0.606595    0.502889
C       -3.025247   -1.232394    0.339605
C       -1.790288   -0.552114    0.066962
C       -4.580404    0.759595    0.441642
C       -1.515399    0.804965   -0.096383
C       -3.771649    1.882234    0.204928
C       -2.395293    1.941313   -0.040194
H       -5.108537   -1.267448    0.705566
H       -5.631483    0.988129    0.605449
H       -4.293662    2.838495    0.214243
C       -0.262896    2.543848   -0.465129
H        0.650233    3.089329   -0.672657
C       -1.533962    3.059565   -0.286853
H       -1.822153    4.101715   -0.326319
N       -0.238678    1.170883   -0.351062
C       -2.658969   -2.618481    0.392526
H       -3.320254   -3.454368    0.578232
C       -1.297683   -2.679500    0.160225
H       -0.661716   -3.554653    0.122852
N       -0.762803   -1.426359   -0.038467
Ni       0.860986   -0.503221   -0.399874
C        3.020827   -0.727734   -0.717666
C        2.127473   -1.902514   -0.492173
H        3.434306   -0.690579   -1.732383
H        2.360922    0.254467   -0.732355
H        2.264802   -2.435842    0.450977
H        1.977741   -2.573118   -1.339780
C        4.092499   -0.436707    0.342836
H        3.632989   -0.496279    1.338461
H        4.837079   -1.242978    0.294732
C        4.789740    0.918585    0.173955
H        4.038904    1.720346    0.226100
H        5.232501    0.977028   -0.830635
C        5.875039    1.167774    1.226463
H        6.658488    0.401656    1.177173
H        6.353004    2.143041    1.082026
H        5.455510    1.148534    2.239688

39
Ni-E-s_013, G=-825.236966 a.u.
C        4.527796    0.507863    0.548490
C        3.284354    1.118578    0.411355
C        1.998976    0.595513    0.115250
C        4.893357   -0.831619    0.433059
C        1.699858   -0.844489   -0.124045
C        4.031307   -1.888614    0.140771
C        2.661767   -1.889949   -0.097301
H        5.338988    1.196173    0.783360
H        5.942061   -1.074266    0.583940
H        4.496375   -2.872530    0.089511
N        0.410954   -1.072294   -0.375473
N        0.922974    1.386332    0.026938
C        1.055983    2.820786    0.230242
H        1.428643    3.057848    1.238284
H        1.746468    3.273391   -0.497330
H        0.082310    3.290600    0.110266
H        3.309032    2.191621    0.559411
H        2.255083   -2.874242   -0.300198
C       -0.051046   -2.426222   -0.634259
H        0.430513   -2.869122   -1.519619
H        0.134025   -3.099937    0.216483
H       -1.127961   -2.410419   -0.816467
Ni      -0.680805    0.510055   -0.358530
C       -2.861561    0.685409   -0.676667
C       -2.000890    1.877500   -0.400527
H       -3.271200    0.675125   -1.693990
H       -2.175879   -0.270405   -0.720250
H       -2.180118    2.371913    0.557941
H       -1.894853    2.590444   -1.221082
C       -3.932582    0.328919    0.363907
H       -3.480251    0.361620    1.364204
H       -4.695387    1.119282    0.341807
C       -4.598787   -1.034322    0.141002
H       -3.830760   -1.821332    0.168334
H       -5.034410   -1.065738   -0.867961
C       -5.684057   -1.347498    1.176375
H       -6.484294   -0.597750    1.150335
H       -6.139280   -2.327261    0.993260
H       -5.270908   -1.355939    2.192418

39
Ni-E-s_014, G=-712.497533 a.u.
C       -2.324324    1.534923    0.356246
H       -2.891346    2.449897    0.525455
C       -2.866503    0.333274    0.512319
H       -3.903017    0.196493    0.816588
N       -0.940345    1.673554   -0.049904
N       -2.090285   -0.877026    0.280880
C       -0.872845    2.424824   -1.339052
H       -1.313726    3.424885   -1.232484
H        0.173293    2.528711   -1.636409
H       -1.414985    1.874732   -2.110700
C       -2.752270   -1.677652   -0.797419
H       -2.189770   -2.599060   -0.951395
H       -3.781585   -1.925251   -0.507696
H       -2.767116   -1.099696   -1.722811
C       -0.185505    2.417960    1.001851
H        0.856962    2.516019    0.689802
H       -0.608250    3.420342    1.151551
H       -0.230878    1.866094    1.942782
C       -2.060693   -1.681649    1.543185
H       -3.082239   -1.931263    1.857639
H       -1.503745   -2.601893    1.364253
H       -1.571827   -1.105793    2.330620
Ni      -0.299005   -0.259827   -0.247984
C        1.718790   -0.919589   -0.835319
C        0.630128   -1.888079   -0.536181
H        1.989945   -0.893839   -1.896626
H        1.274963    0.180520   -0.721108
H        0.758528   -2.489181    0.366740
H        0.244101   -2.465434   -1.378002
C        2.951788   -0.910606    0.080799
H        2.624515   -0.944923    1.128688
H        3.496447   -1.845389   -0.104483
C        3.887271    0.284441   -0.139406
H        3.335433    1.218561    0.050271
H        4.192897    0.317099   -1.194237
C        5.130886    0.237518    0.754095
H        5.723662   -0.663340    0.558774
H        5.775158    1.104351    0.576504
H        4.858796    0.234624    1.816292

45
Ni-E-s_015, G=-866.105472 a.u.
C       -3.540143    0.713354   -0.491085
C       -2.213810    0.376139   -0.197961
C       -1.869815   -0.960471    0.021796
C       -2.854387   -1.952311   -0.052507
C       -4.173123   -1.613356   -0.344224
C       -4.516106   -0.277586   -0.564010
H       -3.818952    1.747704   -0.663689
H       -2.594379   -2.992389    0.117211
H       -4.929814   -2.389453   -0.399688
H       -5.541830   -0.005705   -0.791965
C        0.100239   -2.192313   -0.713280
H        1.155970   -2.366499   -0.491229
H       -0.418558   -3.158037   -0.732333
H        0.010643   -1.722349   -1.694800
C       -1.034488    2.121633   -1.427085
H       -0.240038    2.863900   -1.350340
H       -0.786447    1.400549   -2.207919
H       -1.971873    2.624577   -1.688873
N       -0.472572   -1.285109    0.325822
N       -1.162073    1.409291   -0.115316
C       -1.494528    2.398971    0.959216
H       -0.697371    3.140066    1.015978
H       -2.440996    2.905699    0.741228
H       -1.579402    1.880001    1.915579
C       -0.354837   -1.919449    1.673178
H       -0.888946   -2.876069    1.713723
H        0.700789   -2.098427    1.891599
H       -0.770679   -1.248824    2.427911
Ni       0.516273    0.488619    0.315681
C        2.674715    0.759005    0.695833
C        1.774769    1.908637    0.404370
H        3.028283    0.744235    1.732932
H        2.016965   -0.230520    0.697345
H        1.944856    2.415184   -0.548357
H        1.596454    2.605359    1.225242
C        3.798694    0.449642   -0.304576
H        3.392976    0.477761   -1.324871
H        4.524180    1.270576   -0.237194
C        4.508283   -0.887199   -0.057121
H        3.776693   -1.707405   -0.129159
H        4.893268   -0.909139    0.971729
C        5.655722   -1.141497   -1.039905
H        6.421705   -0.361469   -0.962644
H        6.138983   -2.103021   -0.839808
H        5.297264   -1.156116   -2.076059

23
Ni-E-s_016, G=-593.898509 a.u.
C       -3.343629    0.084590    0.537833
H       -4.345883   -0.142015    0.916690
C       -2.942922    1.448218    0.003325
H       -3.640232    2.293164   -0.034708
O       -2.459388   -0.773154    0.522478
O       -1.783065    1.541719   -0.383909
Ni      -0.754429   -0.226767   -0.178841
C        1.299019   -0.874706   -0.598591
C        0.285333   -1.793616   -0.040231
H        1.566770   -1.109045   -1.634892
H        0.759449    0.182222   -0.790901
H        0.380846   -2.090531    1.006056
H       -0.132590   -2.567146   -0.686461
C        2.510067   -0.500524    0.269997
H        2.170694   -0.279649    1.290411
H        3.138281   -1.398165    0.336250
C        3.330243    0.671252   -0.283556
H        2.690733    1.564496   -0.348293
H        3.645148    0.440689   -1.310334
C        4.560871    0.983413    0.573861
H        5.237732    0.122987    0.624264
H        5.122443    1.824454    0.156032
H        4.276356    1.247719    1.599043

29
Ni-E-s_017, G=-747.505539 a.u.
C       -3.131679    1.796972   -0.280906
C       -2.025678    0.872336   -0.225005
C       -2.277336   -0.564289    0.242291
C       -3.605398   -0.969140    0.616450
C       -4.591949   -0.036934    0.535027
C       -4.356326    1.339986    0.088391
H       -2.952050    2.814101   -0.612230
H       -3.776987   -1.988128    0.946284
H       -5.608230   -0.304762    0.808873
H       -5.212600    2.007329    0.058858
O       -0.847434    1.129276   -0.527275
O       -1.268241   -1.301295    0.262953
Ni       0.352927   -0.474202   -0.301567
C        2.502438   -0.794760   -0.605122
C        1.602949   -1.876126   -0.145337
H        2.869499   -0.946213   -1.626280
H        1.829297    0.178998   -0.798648
H        1.685110   -2.202667    0.893046
H        1.353409   -2.677136   -0.842655
C        3.590588   -0.290329    0.355129
H        3.158347   -0.160016    1.355908
H        4.335898   -1.091829    0.438348
C        4.268605    1.006826   -0.102641
H        3.513128    1.802571   -0.185247
H        4.679807    0.864800   -1.111382
C        5.383054    1.455489    0.848013
H        6.171362    0.697517    0.920662
H        5.844977    2.383416    0.496987
H        4.996864    1.635631    1.858168

31
Ni-E-s_018, G=-786.450937 a.u.
C       -4.491379   -0.590725    0.628349
C       -3.232052   -1.181705    0.561925
C       -1.988357   -0.640502    0.181376
C       -4.882578    0.715775    0.335027
C       -1.730877    0.749542   -0.254610
C       -4.064391    1.759157   -0.107146
C       -2.698129    1.774479   -0.362940
H       -5.287578   -1.254840    0.960467
H       -5.936696    0.947630    0.464123
H       -4.569972    2.707939   -0.279379
H       -3.166608   -2.230207    0.843068
H       -2.273278    2.715549   -0.704436
O       -0.947527   -1.409382    0.204258
O       -0.506379    1.004905   -0.551788
Ni       0.609331   -0.547191   -0.323474
C        2.775856   -0.749940   -0.616546
C        1.925336   -1.895126   -0.176702
H        3.190109   -0.880276   -1.623429
H        2.079393    0.186524   -0.809554
H        2.071796   -2.244705    0.847223
H        1.784913   -2.710094   -0.888099
C        3.829384   -0.226717    0.369840
H        3.368249   -0.126982    1.361499
H        4.607685   -0.996234    0.464212
C        4.467268    1.105567   -0.042103
H        3.681793    1.869617   -0.133078
H        4.912176    1.001804   -1.042049
C        5.535436    1.586849    0.945367
H        6.352086    0.859658    1.032175
H        5.970685    2.540568    0.626876
H        5.112135    1.731289    1.946884

31
Ni-E-s_019, G=-673.650732 a.u.
C       -3.005443    0.272347    0.686270
H       -3.978403    0.047414    1.104252
C       -2.522481    1.495198    0.487912
H       -3.053576    2.410907    0.717604
O       -2.174551   -0.813149    0.420032
C       -0.896321    2.857138   -0.646394
H       -1.162750    3.695257    0.002806
H        0.180043    2.844536   -0.811277
H       -1.432628    2.917250   -1.597096
C       -2.849779   -2.069179    0.134064
H       -3.566744   -2.268094    0.934365
H       -3.353167   -2.005623   -0.833882
H       -2.079928   -2.837096    0.123562
O       -1.220892    1.613945    0.028553
Ni      -0.428225   -0.240321   -0.208336
C        1.591358   -0.875392   -0.766889
C        0.525512   -1.851876   -0.448090
H        1.876252   -0.877030   -1.824826
H        1.099244    0.219572   -0.716816
H        0.622802   -2.405630    0.488063
H        0.120953   -2.442649   -1.271857
C        2.797897   -0.773004    0.176514
H        2.446619   -0.787397    1.216458
H        3.390311   -1.686071    0.033536
C        3.677282    0.459382   -0.067930
H        3.075158    1.369350    0.079288
H        4.004562    0.470546   -1.116652
C        4.900915    0.503735    0.852845
H        5.541770   -0.372279    0.701422
H        5.504866    1.395289    0.657795
H        4.604824    0.524285    1.908181

33
Ni-E-s_020, G=-824.860079 a.u.
C       -2.554993   -0.176614    0.252882
C       -3.708148   -0.843895    0.534295
C       -3.401882   -2.246243    0.521498
C       -2.086186   -2.377805    0.235404
O       -1.531687   -1.112147    0.063440
H       -4.671552   -0.394991    0.729497
H       -4.093449   -3.056031    0.706235
H       -1.405746   -3.204409    0.116982
C       -2.139405    1.189082    0.105201
C       -2.721032    2.419009    0.183885
O       -0.788589    1.344940   -0.203290
C       -1.696210    3.386077   -0.086015
H       -3.758743    2.621673    0.407223
C       -0.546648    2.708039   -0.314919
H       -1.814749    4.460164   -0.104836
H        0.467449    2.984445   -0.554401
Ni       0.236640   -0.414894   -0.361242
C        2.328828   -0.896996   -0.776488
C        1.318403   -1.950454   -0.542427
H        2.671215   -0.850234   -1.816038
H        1.757786    0.162343   -0.728276
H        1.385230   -2.506950    0.394800
H        1.001405   -2.551013   -1.396715
C        3.468813   -0.731758    0.238798
H        3.061408   -0.799071    1.255888
H        4.133329   -1.595899    0.109544
C        4.267272    0.566915    0.072070
H        3.592723    1.426852    0.204852
H        4.650055    0.629212   -0.955770
C        5.431570    0.674505    1.061953
H        6.142470   -0.148615    0.927515
H        5.978042    1.612132    0.921328
H        5.077102    0.645911    2.098922

35
Ni-E-s_021, G=-901.064706 a.u.
C       -1.705778   -2.657622    0.246282
C       -3.013865   -2.390551    0.460129
C       -3.207067   -0.950327    0.374218
C       -1.936990   -0.464377    0.104850
C       -4.263567   -0.010138    0.483357
C       -1.683495    0.867052   -0.055948
C       -2.697317    1.811480    0.043638
C       -4.010951    1.352561    0.320049
C       -2.009154    3.070198   -0.193050
H       -2.441945    4.061223   -0.203039
C       -0.701135    2.793707   -0.406095
H       -5.273502   -0.345903    0.693436
H       -1.110419   -3.555292    0.214045
H       -3.768389   -3.139590    0.659007
H       -4.828623    2.060473    0.405226
H        0.167017    3.396926   -0.618301
O       -0.989446   -1.455983    0.017146
O       -0.456866    1.406968   -0.326557
Ni       0.726528   -0.531926   -0.383636
C        2.877561   -0.765807   -0.734288
C        1.983078   -1.924936   -0.506083
H        3.245113   -0.706762   -1.764785
H        2.197551    0.217600   -0.723914
H        2.075369   -2.453161    0.445156
H        1.750954   -2.570250   -1.354970
C        3.964867   -0.467492    0.309012
H        3.534304   -0.550121    1.315386
H        4.714304   -1.264808    0.221760
C        4.636814    0.899532    0.130279
H        3.877495    1.691299    0.219829
H        5.043991    0.974191   -0.887283
C        5.753409    1.144195    1.150257
H        6.544877    0.391668    1.059105
H        6.210278    2.127144    0.999863
H        5.370891    1.106558    2.176919

37
Ni-E-s_022, G=-827.265668 a.u.
C        2.968055   -1.875500    0.011379
C        1.970066   -0.911502   -0.056252
C        2.272704    0.438569    0.171090
C        3.572131    0.829396    0.467153
C        4.576842   -0.143061    0.535288
C        4.277833   -1.482322    0.309502
H        2.745321   -2.921130   -0.163061
H        3.817635    1.869038    0.644722
H        5.592121    0.161276    0.766311
H        5.057513   -2.234751    0.362321
O        0.632022   -1.177201   -0.342841
O        1.188853    1.321740    0.076538
C        1.443948    2.732683    0.286440
H        0.488891    3.235215    0.163949
H        1.826517    2.886060    1.298341
H        2.158410    3.087560   -0.460202
C        0.246112   -2.545590   -0.603170
H       -0.823823   -2.524113   -0.802830
H        0.783798   -2.922715   -1.476893
H        0.451440   -3.162309    0.275561
Ni      -0.502260    0.481181   -0.348765
C       -2.650643    0.754470   -0.688770
C       -1.751370    1.896117   -0.406828
H       -3.017201    0.737600   -1.720971
H       -1.970438   -0.233714   -0.718824
H       -1.865120    2.385067    0.563251
H       -1.540227    2.584510   -1.227173
C       -3.740101    0.408666    0.336092
H       -3.313549    0.452257    1.346687
H       -4.492585    1.205897    0.279456
C       -4.408130   -0.951760    0.101641
H       -3.646787   -1.745084    0.162183
H       -4.811948   -0.987781   -0.919432
C       -5.526739   -1.241926    1.107383
H       -6.320441   -0.488935    1.043722
H       -5.980030   -2.219690    0.917065
H       -5.147466   -1.243088    2.135978

33
Ni-E-s_023, G=-1282.092279 a.u.
C       -3.847264    1.479110    0.433086
C       -2.443550    1.199796    0.149382
C       -2.781835   -0.270862    0.300931
C       -4.154306    0.138738    0.571271
H       -5.063857   -0.406281    0.793967
H       -4.424641    2.393227    0.505580
P       -1.583593   -1.422533    0.106178
P       -0.876437    1.668922   -0.211852
C       -2.146521   -3.160504    0.313345
H       -1.969082   -3.720221   -0.610061
H       -1.587290   -3.637511    1.123946
H       -3.213479   -3.184011    0.549470
C       -0.692950    3.498370   -0.354407
H        0.036694    3.853377    0.380112
H       -0.328943    3.753987   -1.354472
H       -1.649204    3.998320   -0.181403
Ni       0.276731   -0.354218   -0.360010
C        2.406951   -0.786735   -0.769934
C        1.420340   -1.874973   -0.540221
H        2.779443   -0.775542   -1.800375
H        1.848343    0.257618   -0.758869
H        1.516894   -2.438052    0.389180
H        1.143846   -2.490640   -1.396468
C        3.527432   -0.619226    0.269603
H        3.089440   -0.630693    1.276603
H        4.173823   -1.503483    0.199823
C        4.365155    0.650154    0.074854
H        3.710865    1.532098    0.146448
H        4.782416    0.656979   -0.941472
C        5.500536    0.771611    1.096380
H        6.191827   -0.075750    1.022795
H        6.078198    1.686899    0.933227
H        5.112769    0.799061    2.121615

39
Ni-E-s_024, G=-1285.774814 a.u.
C       -2.566052    1.492814    0.452328
H       -3.226534    2.336843    0.655042
C       -3.010387    0.232513    0.559597
H       -4.039860    0.020008    0.851030
P       -0.827939    1.811942   -0.041396
P       -1.878209   -1.167620    0.212778
C       -2.744353   -2.168450   -1.066799
H       -2.174584   -3.082741   -1.258355
H       -3.750930   -2.441399   -0.732926
H       -2.816735   -1.601368   -1.998878
C       -1.940118   -2.209750    1.729261
H       -2.972425   -2.480713    1.974380
H       -1.363623   -3.124909    1.563734
H       -1.501144   -1.669208    2.572274
C       -0.971552    2.941765   -1.494153
H       -1.572265    3.824489   -1.251658
H        0.028778    3.268447   -1.796016
H       -1.431062    2.414876   -2.335146
C       -0.174633    2.909706    1.291273
H        0.837087    3.233449    1.026635
H       -0.805424    3.795463    1.419378
H       -0.126312    2.363851    2.237715
Ni       0.026649   -0.274412   -0.322239
C        2.051381   -0.947265   -0.888407
C        0.953016   -1.922526   -0.631582
H        2.361679   -0.935355   -1.939096
H        1.634196    0.161232   -0.799273
H        1.062708   -2.545436    0.257737
H        0.576940   -2.474732   -1.493549
C        3.247708   -0.966079    0.076512
H        2.876621   -0.971468    1.110501
H        3.772864   -1.918759   -0.069645
C        4.225890    0.197748   -0.122758
H        3.693672    1.149798    0.024910
H        4.578815    0.200522   -1.163230
C        5.427293    0.131595    0.825756
H        6.000634   -0.790193    0.674448
H        6.105020    0.975262    0.661036
H        5.108777    0.158325    1.874732

45
Ni-E-s_025, G=-1439.386378 a.u.
C        3.668641   -0.843234   -0.494550
C        2.366222   -0.401303   -0.218004
C        2.114045    0.978558   -0.068700
C        3.172396    1.889606   -0.199368
C        4.463252    1.440278   -0.474361
C        4.711682    0.072915   -0.622100
H        3.877271   -1.903363   -0.611925
H        2.994973    2.955886   -0.087013
H        5.274989    2.154619   -0.573435
H        5.716578   -0.278203   -0.836248
C       -0.012521    2.756950   -1.014299
H       -1.002410    3.180179   -0.815799
H        0.719648    3.570389   -1.036859
H       -0.033849    2.270864   -1.993832
C        0.940331   -2.565848   -1.593963
H        0.175482   -3.344378   -1.517316
H        0.697214   -1.919974   -2.442178
H        1.911073   -3.038827   -1.773583
C        1.474382   -2.774265    1.260322
H        0.712477   -3.553570    1.356024
H        2.431639   -3.242646    1.010170
H        1.570290   -2.260020    2.220594
C        0.516926    2.538843    1.827582
H        1.233527    3.357575    1.707519
H       -0.465632    2.962144    2.059702
H        0.830605    1.912217    2.667315
P        0.391513    1.518801    0.294127
P        0.960403   -1.576623   -0.040740
Ni      -0.806160   -0.396546    0.379422
C       -2.959475   -0.731964    0.735340
C       -2.022668   -1.870867    0.511835
H       -3.358212   -0.712817    1.755677
H       -2.354480    0.290159    0.745988
H       -2.155981   -2.424474   -0.419184
H       -1.829944   -2.519517    1.367096
C       -4.049466   -0.499154   -0.323007
H       -3.593080   -0.524736   -1.321977
H       -4.741065   -1.350216   -0.276095
C       -4.827853    0.808597   -0.136526
H       -4.129319    1.657813   -0.185358
H       -5.266679    0.828714    0.870579
C       -5.933160    0.995918   -1.180885
H       -6.667209    0.183531   -1.130159
H       -6.468312    1.937690   -1.022721
H       -5.522248    1.011415   -2.197492

23
Ni-E-s_026, G=-1239.848055 a.u.
C       -2.961555    1.370581    0.190916
C       -3.316073    0.003936    0.504939
S       -1.450962    1.835656   -0.278270
S       -2.248069   -1.255582    0.428469
H       -3.740670    2.128161    0.272048
H       -4.340612   -0.210258    0.808806
Ni      -0.406866   -0.251533   -0.239105
C        1.687755   -0.806824   -0.723243
C        0.681346   -1.817700   -0.318236
H        1.992637   -0.917177   -1.770139
H        1.154825    0.253943   -0.801282
H        0.784344   -2.267502    0.671377
H        0.303561   -2.503843   -1.078046
C        2.868275   -0.552139    0.229106
H        2.489623   -0.437491    1.253502
H        3.485793   -1.459380    0.223923
C        3.721872    0.661088   -0.159507
H        3.094355    1.565048   -0.154271
H        4.078470    0.537840   -1.191127
C        4.917502    0.862156    0.777066
H        5.582939   -0.008469    0.763054
H        5.505011    1.734724    0.475731
H        4.591732    1.019537    1.811928

29
Ni-E-s_027, G=-1393.451905 a.u.
C       -2.406127   -0.532945    0.216475
C       -2.190817    0.903379   -0.100312
C       -3.325358    1.779638   -0.095213
C       -4.568001    1.295200    0.198330
C       -4.771898   -0.097512    0.506909
C       -3.730083   -0.982521    0.516197
H       -3.169168    2.827430   -0.328107
H       -5.423462    1.963575    0.201582
H       -5.775793   -0.442607    0.734576
H       -3.884965   -2.031093    0.747449
S       -1.128505   -1.632307    0.231343
S       -0.663474    1.504464   -0.452267
Ni       0.598147   -0.409821   -0.322752
C        2.770062   -0.707638   -0.674410
C        1.868694   -1.833409   -0.323122
H        3.152212   -0.781867   -1.698796
H        2.122596    0.282098   -0.791496
H        1.967891   -2.267868    0.673553
H        1.628736   -2.562341   -1.098607
C        3.852046   -0.316857    0.345970
H        3.399922   -0.247860    1.344358
H        4.571625   -1.144611    0.385716
C        4.579566    0.988886    0.003802
H        3.850994    1.812500   -0.035195
H        5.011428    0.910056   -1.003208
C        5.683034    1.328826    1.010763
H        6.445978    0.542663    1.043416
H        6.181501    2.265162    0.741604
H        5.277367    1.444958    2.022665

31
Ni-E-s_028, G=-1432.393993 a.u.
C       -4.695684   -0.647547    0.614501
C       -3.408883   -1.174491    0.507559
C       -2.170503   -0.591095    0.171421
C       -5.129653    0.659901    0.409229
C       -1.955588    0.814091   -0.164384
C       -4.337725    1.747982    0.041942
C       -2.967521    1.800049   -0.202507
H       -5.461814   -1.366024    0.898574
H       -6.190751    0.851799    0.549059
H       -4.857553    2.697054   -0.072248
H       -3.339711   -2.238673    0.722968
H       -2.596080    2.784594   -0.476116
S       -0.828697   -1.694446    0.176275
S       -0.367426    1.373492   -0.554371
Ni       0.868429   -0.484711   -0.369108
C        3.051559   -0.685190   -0.643293
C        2.194552   -1.856655   -0.293948
H        3.493581   -0.763845   -1.643708
H        2.370421    0.265887   -0.801696
H        2.332045   -2.274510    0.704735
H        2.067270   -2.619837   -1.062256
C        4.080657   -0.235263    0.403553
H        3.589114   -0.183663    1.384204
H        4.847434   -1.018382    0.479866
C        4.747247    1.108829    0.087080
H        3.974437    1.887607    0.016158
H        5.221689    1.055197   -0.903249
C        5.790251    1.518965    1.131891
H        6.594884    0.776680    1.202221
H        6.246920    2.482891    0.881135
H        5.337816    1.612955    2.126651

31
Ni-E-s_029, G=-1319.636607 a.u.
C        2.654209    1.447420   -0.567783
C        3.082656    0.190689   -0.711382
S        0.937330    1.853367   -0.316975
S        1.975286   -1.211600   -0.654994
C        1.017492    2.864536    1.217498
H        1.636719    3.743995    1.028006
H       -0.004827    3.185955    1.428985
H        1.413492    2.283199    2.050911
C        2.762052   -2.229642    0.658696
H        2.796720   -1.689689    1.605272
H        2.158314   -3.134233    0.754713
H        3.767153   -2.501502    0.328292
H        3.331274    2.290514   -0.683365
H        4.117063   -0.035677   -0.959263
Ni       0.127531   -0.269650    0.118611
C       -1.886662   -0.850618    0.788857
C       -0.849140   -1.866286    0.489925
H       -2.143648   -0.808992    1.853337
H       -1.399647    0.234166    0.677318
H       -0.995701   -2.478179   -0.401407
H       -0.425693   -2.413345    1.333415
C       -3.119875   -0.791821   -0.125827
H       -2.795401   -0.839315   -1.173647
H       -3.703816   -1.702079    0.061957
C       -3.999728    0.443880    0.098015
H       -3.407232    1.351203   -0.094629
H       -4.301287    0.488530    1.153646
C       -5.246227    0.450137   -0.792748
H       -5.877499   -0.424062   -0.596700
H       -5.851048    1.344313   -0.612707
H       -4.976332    0.437369   -1.855241

37
Ni-E-s_030, G=-1473.249198 a.u.
C       -2.176588    0.900020   -0.211555
C       -2.425137   -0.468954   -0.021361
C       -3.737367   -0.926488    0.143006
C       -4.795096   -0.017661    0.154805
C       -4.550069    1.344712   -0.030037
C       -3.247593    1.801465   -0.229611
H       -3.931403   -1.989374    0.253835
H       -5.810383   -0.377505    0.288347
H       -5.374057    2.051173   -0.041575
H       -3.062499    2.856114   -0.410204
S       -0.514391    1.519647   -0.521347
S       -1.091141   -1.685138   -0.065695
C       -0.129357    2.392420    1.053558
H       -0.176985    1.710812    1.904058
H        0.881034    2.794761    0.947704
H       -0.832635    3.216845    1.184622
C       -0.964747   -2.158084    1.709871
H       -1.905224   -2.622700    2.012346
H       -0.157716   -2.890034    1.783694
H       -0.749224   -1.289938    2.333754
Ni       0.685173   -0.442934   -0.473208
C        2.837378   -0.708746   -0.862948
C        1.950046   -1.865719   -0.588840
H        3.186900   -0.679971   -1.900828
H        2.180227    0.286156   -0.859245
H        2.099011   -2.384156    0.360400
H        1.720703   -2.535026   -1.418233
C        3.955746   -0.407784    0.147322
H        3.546255   -0.454204    1.165555
H        4.688876   -1.220855    0.070013
C        4.652539    0.939200   -0.079634
H        3.912212    1.750161   -0.000993
H        5.041583    0.977782   -1.106173
C        5.793582    1.189846    0.911472
H        6.567465    0.418428    0.826990
H        6.268251    2.158387    0.725661
H        5.431265    1.187788    1.946467

23
Ni-E-t_031, G=-1003.470904 a.u.
C       -3.357972    0.626510    0.388678
H       -4.394602    0.578619    0.695141
C       -2.746361    1.721175   -0.031861
H       -3.168766    2.712010   -0.134473
F       -1.422669    1.672491   -0.398723
Cl      -2.495040   -0.905457    0.486522
Ni      -0.462083   -0.211603   -0.254862
C        1.598054   -0.829778   -0.670243
C        0.573810   -1.789012   -0.199825
H        1.895604   -1.000342   -1.710995
H        1.062383    0.230280   -0.810694
H        0.658303   -2.160517    0.823442
H        0.183257   -2.519052   -0.910718
C        2.783101   -0.515987    0.255327
H        2.414673   -0.361652    1.277827
H        3.410686   -1.416299    0.280211
C        3.617811    0.688578   -0.196871
H        2.979091    1.584594   -0.220462
H        3.961501    0.525789   -1.227381
C        4.823388    0.942525    0.713554
H        5.499322    0.080027    0.726126
H        5.395726    1.808615    0.367773
H        4.509855    1.139108    1.745432

23
Ni-E-t_032, G=-941.734893 a.u.
C       -3.299913    0.545252    0.434181
H       -4.338495    0.545593    0.756602
C       -2.777102    1.694824    0.021056
H       -3.199273    2.684513   -0.064715
F       -1.430794    1.696401   -0.397711
S       -2.435835   -0.988339    0.500479
Ni      -0.565036   -0.181666   -0.252492
C        1.553325   -0.749665   -0.712222
C        0.499964   -1.715655   -0.231844
H        1.892754   -0.975696   -1.730299
H        1.065969    0.289707   -0.872598
H        0.649192   -2.124819    0.769161
H        0.168605   -2.469776   -0.947073
C        2.732559   -0.497343    0.237433
H        2.341167   -0.288218    1.242126
H        3.308046   -1.429823    0.316264
C        3.657000    0.642538   -0.206766
H        3.074459    1.572585   -0.281087
H        4.031438    0.433701   -1.219003
C        4.840542    0.856852    0.742405
H        5.462279   -0.044158    0.810180
H        5.480168    1.678324    0.401219
H        4.496950    1.099702    1.755275

27
Ni-E-t_033, G=-981.374937 a.u.
C       -3.146876    0.818334    0.265202
H       -4.210762    0.811007    0.480578
C       -2.475950    1.960473    0.223289
H       -2.838483    2.966842    0.388375
F       -1.126852    1.956695   -0.065164
S       -2.368863   -0.736893   -0.148498
C       -2.436761   -1.623651    1.465650
H       -1.944988   -2.585918    1.307011
H       -1.929402   -1.056810    2.246356
H       -3.485051   -1.791487    1.721659
Ni      -0.309902    0.038636   -0.421858
C        1.767627   -0.516702   -0.913269
C        0.668728   -1.519471   -0.800844
H        2.123023   -0.402409   -1.943375
H        1.312418    0.556062   -0.743616
H        0.708583   -2.200438    0.052314
H        0.319059   -1.993828   -1.718931
C        2.915694   -0.602071    0.105373
H        2.497323   -0.714622    1.114565
H        3.469422   -1.525240   -0.108755
C        3.868695    0.598561    0.060135
H        3.304098    1.518760    0.273463
H        4.265088    0.708351   -0.958410
C        5.029187    0.468005    1.051751
H        5.634246   -0.420778    0.839303
H        5.688336    1.339819    0.997133
H        4.665766    0.388046    2.083072

27
Ni-E-t_034, G=-613.335923 a.u.
C       -3.107210    0.619216    0.395728
H       -4.153584    0.554509    0.695024
C       -2.457211    1.918629    0.085920
H       -3.017719    2.858710    0.151434
N       -2.342644   -0.411021    0.282950
O       -1.271809    1.911663   -0.246449
C       -2.863472   -1.747079    0.558856
H       -2.738960   -2.358495   -0.339916
H       -2.261200   -2.195269    1.354737
H       -3.916575   -1.722062    0.853162
Ni      -0.559377    0.011415   -0.264458
C        1.456841   -0.722194   -0.739994
C        0.348155   -1.636958   -0.358798
H        1.745037   -0.821984   -1.792229
H        1.029611    0.384675   -0.765421
H        0.422944   -2.124042    0.615870
H       -0.062954   -2.282331   -1.136977
C        2.669337   -0.622239    0.199843
H        2.317932   -0.521852    1.235369
H        3.199107   -1.581691    0.140782
C        3.626963    0.524443   -0.146880
H        3.085816    1.480650   -0.088400
H        3.956379    0.418780   -1.189507
C        4.849034    0.570299    0.775942
H        5.430914   -0.356174    0.710156
H        5.510835    1.398720    0.505234
H        4.553341    0.707393    1.822751

31
Ni-E-t_035, G=-919.354375 a.u.
C       -3.081211    0.756445    0.460811
H       -4.120945    0.896750    0.741226
C       -2.222792    1.920041    0.260114
H       -2.645241    2.918875    0.395375
N       -0.982602    1.774721   -0.073576
C       -3.371198   -2.172101    0.462347
H       -3.406851   -2.757749   -0.462327
H       -2.949470   -2.803919    1.251120
H       -4.382574   -1.864535    0.740565
C       -0.149262    2.957731   -0.271566
H        0.705677    2.914568    0.411971
H        0.238908    2.956995   -1.296020
H       -0.703385    3.886531   -0.097141
P       -2.303346   -0.707050    0.216252
Ni      -0.296581   -0.104496   -0.303133
C        1.736720   -0.843973   -0.817634
C        0.584862   -1.762168   -0.581351
H        2.068653   -0.853155   -1.861812
H        1.358846    0.271102   -0.742613
H        0.628646   -2.377521    0.319312
H        0.190565   -2.298954   -1.445513
C        2.908933   -0.911674    0.175079
H        2.515725   -0.895954    1.200522
H        3.392008   -1.888153    0.042022
C        3.941466    0.206720   -0.009698
H        3.449263    1.182034    0.125150
H        4.313790    0.189759   -1.043166
C        5.119926    0.090517    0.962450
H        5.654797   -0.856094    0.824552
H        5.836761    0.902955    0.807634
H        4.782851    0.135817    2.004802

27
Ni-E-t_036, G=-936.303871 a.u.
C       -2.773059    1.567280    0.255113
H       -3.562443    2.301074    0.412559
C       -3.094031    0.158428    0.457774
H       -4.105156   -0.119472    0.759361
N       -2.183328   -0.741108    0.279333
C       -2.531882   -2.145810    0.489093
H       -2.347519   -2.695269   -0.438828
H       -1.874879   -2.558872    1.260212
H       -3.576927   -2.265818    0.789280
S       -1.272823    2.050774   -0.196839
Ni      -0.441306   -0.147620   -0.256067
C        1.601012   -0.793380   -0.755007
C        0.544551   -1.769239   -0.408237
H        1.888989   -0.833540   -1.811301
H        1.114870    0.301481   -0.741094
H        0.633184   -2.279310    0.552630
H        0.149656   -2.396329   -1.208490
C        2.807090   -0.656712    0.188360
H        2.452354   -0.615902    1.226732
H        3.391250   -1.581016    0.093538
C        3.697217    0.554660   -0.115250
H        3.103520    1.476212   -0.019572
H        4.028997    0.507703   -1.161419
C        4.917493    0.634575    0.807675
H        5.550693   -0.254116    0.705517
H        5.530410    1.509005    0.568487
H        4.617684    0.714087    1.859229

27
Ni-E-t_037, G=-998.512207 a.u.
C       -2.920775    1.466795    0.320446
H       -3.641464    2.253561    0.463516
C       -3.063164    0.128561    0.469326
H       -4.051439   -0.217584    0.784785
N       -2.108942   -0.806048    0.265961
C       -2.439704   -2.202135    0.477913
H       -2.291101   -2.796652   -0.434189
H       -1.821000   -2.652011    1.267145
H       -3.491161   -2.314111    0.777873
Cl      -1.306072    2.035171   -0.197354
Ni      -0.447049   -0.172904   -0.261732
C        1.628834   -0.743314   -0.768406
C        0.567780   -1.740478   -0.409025
H        1.945418   -0.821578   -1.815241
H        1.153891    0.325581   -0.771267
H        0.700939   -2.262256    0.541212
H        0.224509   -2.400705   -1.207161
C        2.830210   -0.627356    0.180759
H        2.462485   -0.565840    1.213723
H        3.404484   -1.561114    0.109226
C        3.746985    0.565521   -0.115712
H        3.165966    1.496050   -0.038597
H        4.095570    0.506465   -1.156615
C        4.954327    0.639518    0.824808
H        5.574816   -0.261466    0.745253
H        5.587820    1.502261    0.591053
H        4.636488    0.732458    1.870412

27
Ni-E-t_038, G=-638.137857 a.u.
C       -2.597265    1.864530    0.212452
H       -3.065927    2.832684    0.234732
C       -3.047776    0.613169    0.417140
H       -4.069854    0.487935    0.780785
N       -2.298240   -0.494905    0.168202
C       -2.764494   -1.778615    0.645628
H       -2.444682   -2.575504   -0.034648
H       -2.389863   -2.032077    1.651931
H       -3.864169   -1.800947    0.688088
F       -1.250292    1.927415   -0.257995
Ni      -0.579507   -0.028652   -0.312166
C        1.487640   -0.708036   -0.753339
C        0.368753   -1.633290   -0.350705
H        1.820936   -0.875232   -1.784652
H        1.067518    0.373088   -0.835387
H        0.475045   -2.108956    0.627348
H        0.017020   -2.329388   -1.114586
C        2.676305   -0.595572    0.211473
H        2.294076   -0.443142    1.229823
H        3.197415   -1.562746    0.216157
C        3.665233    0.521330   -0.143605
H        3.136463    1.485698   -0.143856
H        4.030015    0.371345   -1.169736
C        4.856505    0.593648    0.817353
H        5.426120   -0.343724    0.813902
H        5.542628    1.401657    0.540278
H        4.524368    0.776174    1.846628

35
Ni-E-t_039, G=-672.811833 a.u.
C       -2.197401    1.789019    0.216392
H       -2.671724    2.767944    0.341531
C       -2.916662    0.661915    0.454374
H       -3.973378    0.612046    0.694795
N       -0.910618    1.730302   -0.191143
N       -2.200482   -0.607018    0.281640
C       -0.135562    2.950798   -0.223386
H        0.591843    2.926968   -1.045833
H       -0.777757    3.831783   -0.384034
H        0.433520    3.133628    0.706433
C       -2.868028   -1.437052   -0.754666
H       -2.339666   -2.386076   -0.878171
H       -3.908526   -1.638669   -0.459877
H       -2.867029   -0.890134   -1.698863
C       -2.159703   -1.355308    1.565679
H       -3.183087   -1.564120    1.910452
H       -1.623538   -2.299673    1.436398
H       -1.653677   -0.743354    2.313948
Ni      -0.378215   -0.107360   -0.277817
C        1.618259   -0.856543   -0.822197
C        0.493477   -1.793687   -0.520193
H        1.925316   -0.876004   -1.874910
H        1.225609    0.256977   -0.748516
H        0.620829   -2.396236    0.383681
H        0.135554   -2.391286   -1.362039
C        2.832234   -0.876968    0.118070
H        2.476779   -0.865146    1.157353
H        3.348064   -1.836785   -0.023103
C        3.819412    0.275594   -0.103399
H        3.296641    1.232050    0.040432
H        4.160332    0.266028   -1.148607
C        5.032727    0.212149    0.830224
H        5.596077   -0.718056    0.686218
H        5.718041    1.048016    0.650433
H        4.724993    0.253705    1.882297

31
Ni-E-t_040, G=-653.395670 a.u.
C       -2.585541    1.407980    0.679039
H       -3.101756    2.264983    1.089248
C       -2.967253    0.112171    0.673159
H       -3.931797   -0.160982    1.106348
N       -2.193676   -0.867580    0.125383
C       -2.553020   -2.249072    0.360968
H       -2.209701   -2.876169   -0.468757
H       -2.122309   -2.664418    1.288835
H       -3.646558   -2.358690    0.428555
O       -1.261892    1.643950    0.209091
C       -1.170383    2.738436   -0.710276
H       -1.514793    3.657169   -0.220257
H       -0.117560    2.849689   -0.981949
H       -1.778226    2.550847   -1.602862
Ni      -0.511934   -0.199650   -0.246733
C        1.587445   -0.689763   -0.824825
C        0.520635   -1.725897   -0.585189
H        1.909764   -0.648645   -1.872689
H        1.116394    0.366665   -0.697537
H        0.674947   -2.365622    0.287736
H        0.199280   -2.295011   -1.459806
C        2.789129   -0.697684    0.130284
H        2.420199   -0.752437    1.163358
H        3.353552   -1.623387   -0.047711
C        3.720856    0.510621   -0.022958
H        3.149477    1.432741    0.159598
H        4.073581    0.568785   -1.062708
C        4.925067    0.463019    0.923353
H        5.535816   -0.429956    0.742473
H        5.569647    1.339567    0.793255
H        4.603459    0.437677    1.971659

35
Ni-E-t_041, G=-959.454763 a.u.
C        2.878323   -0.670406   -0.576672
H        3.786893   -1.194775   -0.894275
C        2.909103    0.706550   -0.484691
H        3.808407    1.266312   -0.718993
N        1.814895   -1.446042   -0.307294
C        1.941209   -2.883395   -0.450374
H        1.233135   -3.280602   -1.191018
H        2.954644   -3.157889   -0.777808
H        1.745566   -3.403245    0.497805
C        0.837265    2.687913   -1.197185
H       -0.083876    3.181355   -0.866550
H        1.611795    3.450044   -1.341373
H        0.647258    2.196475   -2.155742
C        1.675034    2.472639    1.536691
H        2.429626    3.240871    1.331869
H        0.747966    2.965116    1.851795
H        2.031854    1.841016    2.355325
P        1.379862    1.414694    0.040114
Ni       0.241096   -0.572121    0.238961
C       -1.852270   -0.912482    0.816130
C       -0.948674   -2.047457    0.487785
H       -2.141571   -0.881716    1.873456
H       -1.238251    0.107294    0.748941
H       -1.166217   -2.589702   -0.434390
H       -0.658257   -2.702276    1.310170
C       -3.054298   -0.670617   -0.108235
H       -2.715356   -0.721720   -1.151713
H       -3.756794   -1.503612    0.031242
C       -3.779282    0.658450    0.136153
H       -3.071913    1.488169   -0.007461
H       -4.102337    0.708817    1.185852
C       -4.990404    0.857156   -0.781206
H       -5.731962    0.062003   -0.636406
H       -5.486130    1.814612   -0.585590
H       -4.693403    0.844621   -1.837067

31
Ni-E-t_042, G=-976.398143 a.u.
C        2.830002    0.992920   -0.827079
H        3.603314    1.600388   -1.278368
C        2.914029   -0.371004   -0.706055
H        3.844284   -0.856431   -1.019947
N        1.939412   -1.169532   -0.240156
C        2.169722   -2.598592   -0.163464
H        2.036952   -2.973201    0.860594
H        1.475801   -3.156924   -0.807788
H        3.192746   -2.848308   -0.479292
S        1.295077    1.739212   -0.407342
C        1.588265    2.493120    1.257622
H        2.300956    3.314750    1.153354
H        0.634962    2.886326    1.625069
H        1.980409    1.743765    1.947859
Ni       0.336630   -0.313229    0.175705
C       -1.738241   -0.632842    0.864439
C       -0.760606   -1.754461    0.714780
H       -2.015592   -0.443857    1.908599
H       -1.197062    0.380382    0.605255
H       -0.966252   -2.467520   -0.086625
H       -0.425479   -2.238760    1.633324
C       -2.968074   -0.643938   -0.054938
H       -2.640221   -0.847812   -1.083048
H       -3.601630   -1.490315    0.243645
C       -3.788438    0.651204   -0.020338
H       -3.148493    1.492530   -0.323467
H       -4.098942    0.857599    1.014003
C       -5.024436    0.600218   -0.924455
H       -5.701327   -0.209591   -0.625732
H       -5.588069    1.538810   -0.881359
H       -4.742464    0.428151   -1.970321

31
Ni-E-t_043, G=-1038.171947 a.u.
C       -2.585619    1.743510    0.261547
H       -3.233123    2.600969    0.392462
C       -2.949265    0.481051    0.439956
H       -3.972926    0.261840    0.741868
N       -2.078966   -0.671997    0.262872
C       -2.692800   -1.551046   -0.790428
H       -2.091405   -2.454665   -0.891887
H       -3.714175   -1.828310   -0.502106
H       -2.716353   -1.015212   -1.740740
C       -2.035542   -1.417035    1.567152
H       -1.441775   -2.322137    1.438384
H       -1.581587   -0.783784    2.331143
H       -3.050587   -1.693257    1.877982
Cl      -0.951144    2.166009   -0.225335
Ni      -0.261170   -0.106557   -0.280562
C        1.769178   -0.782611   -0.784944
C        0.679990   -1.735304   -0.444663
H        2.058730   -0.830796   -1.840563
H        1.320394    0.315534   -0.762143
H        0.774916   -2.265970    0.504830
H        0.291748   -2.357688   -1.252304
C        2.979314   -0.701180    0.159230
H        2.626017   -0.657277    1.198029
H        3.530034   -1.644980    0.055690
C        3.913174    0.480208   -0.131155
H        3.352886    1.421440   -0.024754
H        4.242983    0.433216   -1.177976
C        5.135612    0.506395    0.791943
H        5.736620   -0.403208    0.679684
H        5.779515    1.360964    0.562423
H        4.838818    0.584813    1.844463

31
Ni-E-t_044, G=-677.805927 a.u.
C       -2.312437    2.025022    0.059494
H       -2.727742    3.023162    0.073857
C       -2.896275    0.873072    0.345376
H       -3.941293    0.844087    0.645902
N       -2.180448   -0.393210    0.272336
C       -2.872710   -1.279181   -0.721871
H       -2.357996   -2.240153   -0.755980
H       -3.916004   -1.438034   -0.422505
H       -2.844393   -0.811473   -1.707231
C       -2.211425   -1.040872    1.625609
H       -1.703001   -2.003961    1.567068
H       -1.703056   -0.399611    2.347295
H       -3.249175   -1.198475    1.944286
F       -0.985267    2.018086   -0.318052
Ni      -0.342871    0.019455   -0.291672
C        1.671661   -0.722208   -0.759619
C        0.551598   -1.626951   -0.368129
H        1.961423   -0.841431   -1.809472
H        1.256522    0.382066   -0.796857
H        0.633742   -2.110251    0.607968
H        0.148538   -2.284325   -1.140601
C        2.883913   -0.631854    0.180594
H        2.532460   -0.515795    1.214535
H        3.400221   -1.599300    0.132420
C        3.859215    0.497162   -0.174975
H        3.332054    1.461893   -0.125043
H        4.187757    0.378014   -1.216439
C        5.081284    0.533589    0.748232
H        5.649782   -0.401669    0.690505
H        5.755180    1.350126    0.471250
H        4.786960    0.683416    1.793700

31
Ni-E-t_045, G=-653.424474 a.u.
C       -2.064744    2.039969    0.010709
H       -2.466623    3.059672    0.031699
C       -2.851263    0.993875    0.350116
H       -3.891566    1.041830    0.658378
O       -0.812066    1.904955   -0.353226
N       -2.218851   -0.330918    0.288370
C       -2.919752   -1.198450   -0.694325
H       -2.883926   -0.722612   -1.675468
H       -2.435615   -2.177475   -0.741410
H       -3.971105   -1.327874   -0.398523
C       -2.235966   -0.979548    1.625297
H       -1.701279   -0.344965    2.333688
H       -3.273075   -1.103549    1.969729
H       -1.754618   -1.959498    1.571921
Ni      -0.392661    0.058312   -0.293343
C        1.615183   -0.730004   -0.771599
C        0.483819   -1.630432   -0.368198
H        1.926206   -0.875483   -1.813236
H        1.227346    0.374631   -0.826808
H        0.614336   -2.136087    0.593075
H        0.124812   -2.314697   -1.141158
C        2.825262   -0.653246    0.170951
H        2.465632   -0.518796    1.200200
H        3.334017   -1.626741    0.143573
C        3.820316    0.460517   -0.177297
H        3.302549    1.429726   -0.146765
H        4.165059    0.328512   -1.212860
C        5.029552    0.497205    0.763029
H        5.587396   -0.446859    0.730047
H        5.720819    1.302551    0.490861
H        4.718169    0.662448    1.801780

35
Ni-E-t_046, G=-693.078536 a.u.
C       -2.328447    1.739701    0.183819
H       -2.827084    2.699289    0.269830
C       -2.909022    0.565142    0.408335
H       -3.955132    0.486338    0.691178
O       -1.012065    1.766423   -0.222761
N       -2.155437   -0.675037    0.263087
C       -2.815744   -1.524223   -0.779915
H       -2.802963   -0.999011   -1.736253
H       -2.273401   -2.466275   -0.870402
H       -3.854392   -1.731302   -0.493165
C       -0.327485    3.041632   -0.135469
H       -0.906284    3.798319   -0.671367
H       -0.195559    3.323176    0.912673
H        0.638505    2.903624   -0.618639
C       -2.159373   -1.402578    1.572338
H       -1.622491   -2.345435    1.459489
H       -1.669417   -0.788720    2.329769
H       -3.190831   -1.608947    1.884530
Ni      -0.336436   -0.150842   -0.275988
C        1.681943   -0.870265   -0.789766
C        0.563646   -1.795035   -0.448529
H        1.968243   -0.922118   -1.846028
H        1.263615    0.237144   -0.753538
H        0.658231   -2.339102    0.493836
H        0.170048   -2.411428   -1.258596
C        2.899605   -0.837123    0.146276
H        2.554603   -0.792598    1.187957
H        3.419531   -1.796961    0.031434
C        3.871330    0.315053   -0.136549
H        3.342040    1.273563   -0.019176
H        4.195009    0.268227   -1.185342
C        5.097998    0.294611    0.781046
H        5.668370   -0.633031    0.657655
H        5.769116    1.129676    0.557070
H        4.808320    0.371531    1.835720

39
Ni-E-t_047, G=-999.137989 a.u.
C       -2.136383    1.854829    0.382302
H       -2.537186    2.855880    0.552379
C       -2.876559    0.754156    0.529979
H       -3.919795    0.833254    0.829970
N       -0.733706    1.816973   -0.018373
P       -2.069350   -0.845792    0.210233
C       -0.583296    2.587183   -1.291549
H       -0.929724    3.622042   -1.168282
H        0.471107    2.599352   -1.577522
H       -1.166335    2.104920   -2.078602
C        0.083598    2.465840    1.052553
H        1.131609    2.474595    0.743815
H       -0.244156    3.499678    1.225557
H       -0.016035    1.898137    1.979813
C       -3.086240   -1.693598   -1.067164
H       -2.662349   -2.682620   -1.266957
H       -4.120295   -1.813414   -0.727387
H       -3.076622   -1.117329   -1.996180
C       -2.300219   -1.855624    1.730578
H       -3.363494   -1.970278    1.965956
H       -1.863387   -2.846867    1.574457
H       -1.793296   -1.381640    2.575333
Ni      -0.107720   -0.122962   -0.301621
C        1.919465   -0.865815   -0.883593
C        0.749848   -1.775360   -0.639425
H        2.229848   -0.864214   -1.934491
H        1.572711    0.246481   -0.767056
H        0.833445   -2.425535    0.234240
H        0.360898   -2.304385   -1.511260
C        3.116180   -0.998382    0.071549
H        2.752311   -1.001404    1.108268
H        3.567307   -1.984121   -0.100505
C        4.177960    0.093355   -0.107222
H        3.719848    1.079135    0.069363
H        4.521971    0.097714   -1.150669
C        5.378459   -0.085379    0.827788
H        5.880867   -1.042526    0.646991
H        6.115271    0.710216    0.678362
H        5.070941   -0.063314    1.880135

31
Ni-E-t_048, G=-976.405877 a.u.
C       -2.419637    1.830662    0.246389
H       -3.059431    2.699120    0.394687
C       -2.931295    0.613133    0.466886
H       -3.956227    0.431205    0.788011
N       -2.116478   -0.592061    0.279169
C       -2.750128   -1.439018   -0.769947
H       -2.178312   -2.360675   -0.896283
H       -3.781710   -1.688684   -0.482252
H       -2.765532   -0.884117   -1.709463
C       -2.070499   -1.342233    1.564733
H       -1.504923   -2.266877    1.433841
H       -1.587627   -0.719650    2.319835
H       -3.090101   -1.585192    1.897448
S       -0.774393    2.124927   -0.271516
Ni      -0.295405   -0.091426   -0.284693
C        1.700451   -0.831266   -0.788031
C        0.611693   -1.781587   -0.432185
H        2.008601   -0.901010   -1.837877
H        1.270301    0.279161   -0.791510
H        0.739295   -2.316642    0.512079
H        0.251042   -2.427038   -1.235622
C        2.906973   -0.738921    0.157550
H        2.543423   -0.682672    1.192314
H        3.469211   -1.679166    0.073975
C        3.836487    0.446782   -0.128492
H        3.266416    1.381997   -0.038382
H        4.181426    0.394580   -1.171069
C        5.047549    0.494420    0.808851
H        5.656615   -0.413587    0.718596
H        5.691182    1.351579    0.582359
H        4.733750    0.581355    1.856285

35
Ni-E-t_049, G=-1016.064516 a.u.
C       -2.541305    1.570118    0.131845
H       -3.207638    2.419302    0.253007
C       -2.925493    0.335912    0.448739
H       -3.924201    0.139248    0.838706
N       -2.081036   -0.843499    0.289653
C       -2.712549   -1.728476   -0.747033
H       -2.130930   -2.646917   -0.831758
H       -3.740843   -1.977831   -0.456643
H       -2.724101   -1.210248   -1.707325
C       -2.054885   -1.566317    1.602394
H       -1.489555   -2.491150    1.488817
H       -1.578344   -0.935189    2.354410
H       -3.076574   -1.805923    1.923364
S       -0.965016    1.864422   -0.637002
C       -0.158971    3.001433    0.564292
H       -0.070697    2.537013    1.547213
H        0.830780    3.226073    0.160083
H       -0.739686    3.924496    0.622472
Ni      -0.258937   -0.317062   -0.298082
C        1.763207   -1.080368   -0.699063
C        0.678391   -1.974046   -0.230227
H        2.043124   -1.257485   -1.743301
H        1.316543    0.023971   -0.809038
H        0.777652   -2.367408    0.783129
H        0.290695   -2.703537   -0.942629
C        2.983308   -0.879172    0.213402
H        2.641077   -0.709470    1.243122
H        3.536864   -1.826858    0.221900
C        3.912180    0.258205   -0.228495
H        3.351060    1.205454   -0.233256
H        4.230841    0.084751   -1.265379
C        5.144632    0.398959    0.670631
H        5.746301   -0.517006    0.662906
H        5.784746    1.219774    0.332419
H        4.859528    0.602916    1.709604

27
Ni-E-t_050, G=-899.936524 a.u.
C       -2.132646    2.159736    0.052630
H       -2.481891    3.198911    0.093828
C       -3.061200    1.075538    0.346748
H       -4.095738    1.282502    0.604471
O       -0.941288    1.949214   -0.247470
P       -2.323242   -0.430790    0.232035
C       -3.438749   -1.829759    0.587159
H       -4.442567   -1.475195    0.833967
H       -3.482723   -2.486934   -0.288791
H       -3.034395   -2.410581    1.423859
Ni      -0.301744    0.044538   -0.325644
C        1.746500   -0.696378   -0.789191
C        0.600948   -1.606458   -0.481875
H        2.082152   -0.796691   -1.827668
H        1.364978    0.411301   -0.816051
H        0.644149   -2.147819    0.465443
H        0.204711   -2.208400   -1.301488
C        2.913187   -0.672913    0.213365
H        2.513930   -0.561296    1.230534
H        3.396928   -1.657313    0.173630
C        3.944073    0.426360   -0.070614
H        3.449105    1.408044   -0.031690
H        4.323018    0.311407   -1.095294
C        5.115984    0.403386    0.915913
H        5.653013   -0.551103    0.872249
H        5.832373    1.198828    0.688592
H        4.772138    0.548335    1.946858

23
Ni-E-t_051, G=-916.876810 a.u.
C       -2.623692    1.729760   -0.048418
H       -3.157852    2.685689   -0.101032
C       -3.329178    0.513803    0.413914
H       -4.378249    0.558602    0.701764
O       -1.435004    1.665206   -0.373405
S       -2.492335   -0.898743    0.481921
Ni      -0.560246   -0.143071   -0.243308
C        1.519633   -0.783006   -0.684645
C        0.471009   -1.727939   -0.210987
H        1.824345   -0.985036   -1.717863
H        1.030935    0.279722   -0.838792
H        0.568466   -2.117742    0.804639
H        0.081700   -2.458909   -0.922153
C        2.709596   -0.514409    0.252172
H        2.335689   -0.310940    1.264517
H        3.287171   -1.445641    0.313407
C        3.614678    0.630958   -0.217578
H        3.026037    1.558545   -0.278409
H        3.966407    0.420120   -1.236619
C        4.817181    0.846079    0.706968
H        5.444873   -0.050923    0.756755
H        5.441678    1.669519    0.347348
H        4.497718    1.089750    1.726997

23
Ni-E-t_052, G=-979.111788 a.u.
C       -3.264528    0.824522    0.368197
H       -4.296415    0.889776    0.673156
C       -2.415454    1.763819   -0.099986
H       -2.809526    2.782255   -0.201430
O       -1.170067    1.580573   -0.444548
Cl      -2.552260   -0.825293    0.508787
Ni      -0.540583   -0.192398   -0.248362
C        1.507256   -0.847766   -0.675630
C        0.476795   -1.804856   -0.187479
H        1.827706   -1.046034   -1.705185
H        0.998844    0.211570   -0.836637
H        0.615760   -2.193352    0.823614
H        0.131312   -2.561945   -0.893255
C        2.694728   -0.545521    0.249239
H        2.317984   -0.366811    1.265054
H        3.314459   -1.451151    0.300513
C        3.551704    0.642973   -0.202955
H        2.923625    1.543860   -0.250154
H        3.910511    0.463466   -1.226425
C        4.746818    0.900329    0.720500
H        5.411870    0.029004    0.762141
H        5.338264    1.755004    0.374378
H        4.416957    1.115912    1.744043

23
Ni-E-t_053, G=-618.734278 a.u.
C       -3.333109    0.416956    0.503974
H       -4.311705    0.215831    0.903881
C       -2.720346    1.483208   -0.034559
H       -3.282284    2.418395   -0.125013
O       -1.478070    1.471398   -0.462072
F       -2.485872   -0.751109    0.565581
Ni      -0.757142   -0.256066   -0.180571
C        1.275945   -0.919757   -0.600118
C        0.274776   -1.850253   -0.023711
H        1.572995   -1.173663   -1.624378
H        0.736955    0.127642   -0.824809
H        0.430211   -2.157871    1.012540
H       -0.084862   -2.656864   -0.664604
C        2.475463   -0.519138    0.269158
H        2.119525   -0.290723    1.282382
H        3.126511   -1.399595    0.357301
C        3.278634    0.666465   -0.279302
H        2.619548    1.542373   -0.361168
H        3.614427    0.436678   -1.300512
C        4.489865    1.017719    0.590726
H        5.185305    0.172590    0.663904
H        5.041541    1.868720    0.176645
H        4.181857    1.283931    1.609140

27
Ni-E-t_054, G=-633.996966 a.u.
C       -2.252357    1.913444   -0.021391
H       -2.669694    2.924543   -0.057101
C       -2.985766    0.905021    0.488600
H       -3.955174    0.924289    0.967924
O       -1.029824    1.745681   -0.480562
O       -2.286812   -0.345899    0.565057
C       -3.080931   -1.479991    0.185335
H       -3.962789   -1.525572    0.834414
H       -3.396732   -1.398598   -0.860574
H       -2.466494   -2.367762    0.335252
Ni      -0.541299   -0.057995   -0.205538
C        1.438411   -0.881423   -0.639627
C        0.346818   -1.744432   -0.102540
H        1.732572   -1.140872   -1.663651
H        1.006782    0.205447   -0.839699
H        0.485825   -2.112391    0.916800
H       -0.040968   -2.510159   -0.778285
C        2.656919   -0.629781    0.259350
H        2.306637   -0.390247    1.272175
H        3.213554   -1.573912    0.336226
C        3.587630    0.480857   -0.242777
H        3.021915    1.420548   -0.314880
H        3.920690    0.242449   -1.263017
C        4.809111    0.687374    0.658769
H        5.413520   -0.225744    0.724664
H        5.453516    1.487010    0.277183
H        4.507289    0.960145    1.677360

31
Ni-E-t_055, G=-940.071452 a.u.
C       -1.870117    2.257011    0.084090
H       -2.142831    3.320219    0.136563
C       -2.815494    1.302799    0.376449
H       -3.832416    1.556083    0.660589
O       -0.639677    2.020497   -0.261188
C       -3.182841   -1.330969   -0.957379
H       -3.140457   -0.857679   -1.941992
H       -2.789603   -2.349764   -1.038155
H       -4.228322   -1.377401   -0.631384
C       -2.404590   -1.267873    1.814521
H       -1.860549   -0.755193    2.612294
H       -3.466262   -1.314293    2.083166
H       -2.016395   -2.287533    1.721373
P       -2.169438   -0.343840    0.231599
Ni      -0.159006    0.171926   -0.349058
C        1.899111   -0.625859   -0.850046
C        0.704727   -1.501425   -0.534217
H        2.248639   -0.757923   -1.881549
H        1.576252    0.481760   -0.866571
H        0.800149   -2.087537    0.384582
H        0.349995   -2.120742   -1.362178
C        3.067050   -0.684237    0.145770
H        2.672621   -0.555901    1.163366
H        3.499989   -1.693494    0.106212
C        4.161666    0.357275   -0.116194
H        3.720125    1.363288   -0.074564
H        4.544191    0.232197   -1.139304
C        5.324197    0.268352    0.878108
H        5.808161   -0.715299    0.836215
H        6.088187    1.024887    0.666683
H        4.977423    0.423580    1.907174

27
Ni-E-t_056, G=-957.005622 a.u.
C       -2.935158    1.198114    0.433072
H       -3.910114    1.473919    0.815869
C       -2.056918    2.057005   -0.162831
H       -2.372976    3.094329   -0.334674
O       -0.851188    1.759962   -0.548126
S       -2.311790   -0.428293    0.755933
C       -3.136479   -1.486503   -0.513618
H       -2.998878   -1.060031   -1.508328
H       -2.691330   -2.483589   -0.459463
H       -4.201144   -1.547443   -0.274318
Ni      -0.343148   -0.030967   -0.161358
C        1.659839   -0.886926   -0.581952
C        0.558228   -1.689987    0.045220
H        1.936128   -1.250633   -1.579053
H        1.251720    0.174761   -0.858309
H        0.721856   -1.987964    1.083390
H        0.155432   -2.506257   -0.559419
C        2.897757   -0.605505    0.282074
H        2.569049   -0.257351    1.270571
H        3.418491   -1.559138    0.445130
C        3.865851    0.414643   -0.329077
H        3.336127    1.364859   -0.487206
H        4.178892    0.067562   -1.324185
C        5.103824    0.658226    0.540260
H        5.673304   -0.267506    0.688959
H        5.774646    1.392051    0.079923
H        4.823421    1.038071    1.530307

27
Ni-E-t_057, G=-1018.747766 a.u.
C       -2.823784    1.535347    0.284499
H       -3.521496    2.349521    0.419787
C       -3.099443    0.254189    0.500215
H       -4.076767   -0.078325    0.832957
O       -2.152741   -0.737468    0.336911
C       -2.667963   -2.103537    0.411940
H       -3.292295   -2.299287   -0.462522
H       -1.801896   -2.758893    0.424014
H       -3.235998   -2.212599    1.338199
Cl      -1.222595    2.021403   -0.251801
Ni      -0.368879   -0.193079   -0.260056
C        1.665092   -0.847685   -0.735460
C        0.607937   -1.810779   -0.366393
H        1.955348   -0.911068   -1.790040
H        1.164214    0.245441   -0.757640
H        0.687746   -2.289992    0.611767
H        0.208891   -2.454926   -1.151826
C        2.862013   -0.669775    0.210536
H        2.501351   -0.618858    1.246103
H        3.464066   -1.584346    0.132106
C        3.729813    0.553494   -0.110238
H        3.118019    1.464623   -0.028550
H        4.064719    0.497459   -1.154952
C        4.945999    0.670186    0.814052
H        5.596681   -0.207244    0.725657
H        5.541972    1.552968    0.563332
H        4.642123    0.758984    1.863605

27
Ni-E-t_058, G=-658.377370 a.u.
C       -2.550132    1.888650    0.081802
H       -2.998703    2.870361    0.089823
C       -3.067276    0.724499    0.446772
H       -4.078129    0.605756    0.817870
O       -2.274967   -0.411364    0.403353
C       -2.988019   -1.684997    0.401221
H       -3.500922   -1.813713   -0.554561
H       -2.234493   -2.454965    0.547615
H       -3.695284   -1.687422    1.233530
F       -1.238710    1.886435   -0.365079
Ni      -0.477984   -0.065951   -0.257916
C        1.526265   -0.824199   -0.688454
C        0.428867   -1.713617   -0.238682
H        1.816046   -0.995928   -1.731065
H        1.070469    0.274415   -0.810787
H        0.496365   -2.118728    0.773404
H        0.005031   -2.406373   -0.968140
C        2.728811   -0.617782    0.243943
H        2.369462   -0.458992    1.269080
H        3.289469   -1.561561    0.250432
C        3.650411    0.532975   -0.179309
H        3.078494    1.473211   -0.184159
H        3.985429    0.368791   -1.212513
C        4.867871    0.679426    0.738960
H        5.479927   -0.229675    0.733963
H        5.502503    1.509574    0.414225
H        4.565207    0.875143    1.774292

35
Ni-E-t_059, G=-979.721580 a.u.
C       -2.129556    2.006694    0.370525
H       -2.475986    3.024316    0.529960
C       -2.886717    0.913865    0.509271
H       -3.925264    1.019096    0.810483
O       -0.797906    1.908031    0.018761
C       -3.115843   -1.523102   -1.107614
H       -3.085597   -0.937968   -2.030532
H       -2.702096   -2.516240   -1.308469
H       -4.155924   -1.631361   -0.782881
C       -0.121035    3.158731   -0.277907
H       -0.524392    3.588091   -1.198606
H       -0.245019    3.847890    0.561216
H        0.932387    2.914209   -0.403426
C       -2.353931   -1.711487    1.702843
H       -1.928271   -2.707118    1.543632
H       -1.844896   -1.244385    2.550060
H       -3.419203   -1.814584    1.934231
P       -2.111905   -0.694173    0.190637
Ni      -0.114655   -0.005914   -0.305719
C        1.920081   -0.749238   -0.866334
C        0.734590   -1.646490   -0.638663
H        2.244424   -0.755980   -1.912942
H        1.583553    0.361520   -0.758211
H        0.793693   -2.296868    0.236859
H        0.343203   -2.165356   -1.515559
C        3.099165   -0.897828    0.108038
H        2.719508   -0.888657    1.138846
H        3.536484   -1.891665   -0.053055
C        4.180314    0.176266   -0.061398
H        3.734492    1.169445    0.103540
H        4.539907    0.168803   -1.099520
C        5.363402   -0.016084    0.892873
H        5.853203   -0.982178    0.725529
H        6.114804    0.766801    0.749408
H        5.040344    0.018167    1.940124

27
Ni-E-t_060, G=-956.982979 a.u.
C       -2.603495    1.663839    0.280439
H       -3.265743    2.511850    0.436683
C       -3.036013    0.450124    0.629410
H       -3.987811    0.193702    1.080843
O       -2.152244   -0.649323    0.500845
C       -2.808415   -1.896636    0.219560
H       -3.252963   -1.878270   -0.781137
H       -2.053279   -2.677242    0.288531
H       -3.587704   -2.066416    0.970704
S       -1.012858    1.975045   -0.394159
Ni      -0.413289   -0.200928   -0.232446
C        1.570979   -0.945597   -0.695573
C        0.519471   -1.888641   -0.258496
H        1.878834   -1.084535   -1.738373
H        1.090775    0.158328   -0.806958
H        0.637516   -2.327277    0.734444
H        0.144158   -2.590758   -1.005024
C        2.766027   -0.708855    0.237737
H        2.395912   -0.593632    1.264858
H        3.380274   -1.619732    0.225220
C        3.627502    0.501859   -0.141552
H        3.005205    1.407318   -0.121255
H        3.977133    0.389292   -1.177780
C        4.831564    0.688436    0.787219
H        5.490935   -0.188073    0.765321
H        5.426201    1.560634    0.494399
H        4.510593    0.837505    1.825327

31
Ni-E-t_061, G=-996.643017 a.u.
C        2.789279    1.027118   -0.740611
H        3.571654    1.688892   -1.095303
C        2.993324   -0.286869   -0.651106
H        3.927309   -0.772632   -0.915242
O        2.007284   -1.141554   -0.192544
C        2.314992   -2.563541   -0.290667
H        3.296857   -2.743527    0.152776
H        1.548299   -3.085195    0.274949
H        2.295471   -2.865476   -1.340436
S        1.186324    1.717780   -0.400514
C        1.503287    2.708290    1.120273
H        2.210085    3.504753    0.879131
H        0.546608    3.151080    1.407510
H        1.888878    2.079129    1.923298
Ni       0.275356   -0.323978    0.231983
C       -1.773971   -0.735695    0.878921
C       -0.792419   -1.823230    0.737308
H       -2.040204   -0.522595    1.920116
H       -1.201791    0.307051    0.631649
H       -0.930832   -2.515780   -0.095301
H       -0.410666   -2.285850    1.648917
C       -2.980591   -0.699190   -0.069858
H       -2.644961   -0.922998   -1.090805
H       -3.642497   -1.522099    0.229900
C       -3.754823    0.624483   -0.045581
H       -3.085028    1.442907   -0.349925
H       -4.066098    0.844362    0.984929
C       -4.983849    0.604541   -0.960032
H       -5.689839   -0.177446   -0.657984
H       -5.512602    1.562021   -0.924379
H       -4.701415    0.417299   -2.002624

27
Ni-E-t_062, G=-1222.906035 a.u.
C       -2.570097    1.896792    0.233504
H       -3.197490    2.778759    0.365480
C       -3.172906    0.611670    0.432882
H       -4.223652    0.546237    0.705660
S       -0.980644    2.166443   -0.186470
P       -2.165218   -0.727578    0.221036
C       -3.042294   -2.305382    0.496655
H       -4.086666   -2.129134    0.766367
H       -2.995352   -2.911510   -0.415238
H       -2.544641   -2.863579    1.297707
Ni      -0.206465   -0.062491   -0.318446
C        1.842908   -0.762514   -0.799095
C        0.730392   -1.711094   -0.515757
H        2.177026   -0.818831   -1.841260
H        1.429133    0.344765   -0.797337
H        0.783401   -2.269669    0.420384
H        0.340951   -2.295458   -1.350505
C        3.009382   -0.722774    0.203333
H        2.607661   -0.652178    1.223100
H        3.527141   -1.688203    0.137249
C        4.001226    0.418439   -0.052613
H        3.473404    1.381476    0.013120
H        4.382051    0.343702   -1.080298
C        5.174921    0.409564    0.932047
H        5.744219   -0.524420    0.862482
H        5.863134    1.234838    0.725127
H        4.828086    0.515324    1.966709

31
Ni-E-t_063, G=-1324.816237 a.u.
C       -2.477195    2.032008    0.290574
H       -2.990722    2.978396    0.415398
C       -2.997209    0.818514    0.447595
H       -4.047130    0.751451    0.731312
P       -2.010776   -0.699218    0.202693
C       -2.941006   -1.673066   -1.049306
H       -2.441347   -2.635154   -1.199221
H       -3.968201   -1.855619   -0.717498
H       -2.958310   -1.136640   -2.001855
C       -2.188380   -1.638701    1.773377
H       -1.676107   -2.600909    1.676099
H       -1.731334   -1.081641    2.595669
H       -3.243387   -1.821257    2.001862
Cl      -0.781628    2.287070   -0.169921
Ni      -0.035865    0.036174   -0.337919
C        2.000933   -0.699634   -0.837786
C        0.845903   -1.612831   -0.553554
H        2.328625   -0.768124   -1.881100
H        1.634293    0.410447   -0.815607
H        0.907986   -2.193923    0.368804
H        0.457768   -2.191327   -1.393456
C        3.176734   -0.736350    0.152267
H        2.788765   -0.660506    1.177134
H        3.645824   -1.725157    0.068521
C        4.223333    0.356881   -0.094970
H        3.744849    1.344179   -0.010224
H        4.591099    0.279654   -1.127270
C        5.403984    0.275641    0.878003
H        5.925659   -0.684211    0.789157
H        6.130773    1.068966    0.677541
H        5.071842    0.381818    1.917523

31
Ni-E-t_064, G=-1263.051578 a.u.
C       -2.326262    2.073787    0.276714
H       -2.853328    3.018082    0.419420
C       -2.990118    0.908972    0.476524
H       -4.036494    0.886678    0.776527
P       -2.044296   -0.593621    0.216671
C       -2.961097   -1.607981   -1.025334
H       -2.456461   -2.568200   -1.172159
H       -3.990871   -1.790642   -0.698203
H       -2.981021   -1.072930   -1.978747
C       -2.188693   -1.600554    1.758409
H       -1.683664   -2.562876    1.627779
H       -1.711624   -1.063405    2.582775
H       -3.239726   -1.779412    2.011751
S       -0.652193    2.244018   -0.204837
Ni      -0.071046    0.050185   -0.342257
C        1.947826   -0.729591   -0.845264
C        0.789667   -1.640384   -0.548254
H        2.291744   -0.814334   -1.882982
H        1.593382    0.386347   -0.836456
H        0.883019   -2.228766    0.368004
H        0.429977   -2.241143   -1.386264
C        3.121485   -0.760417    0.145176
H        2.725847   -0.678221    1.166658
H        3.599699   -1.747166    0.074566
C        4.165668    0.337038   -0.092598
H        3.679511    1.320060   -0.018341
H        4.546817    0.258849   -1.120852
C        5.337024    0.271074    0.892951
H        5.864411   -0.688146    0.819978
H        6.064619    1.067087    0.699488
H        4.989976    0.381332    1.927633

35
Ni-E-t_065, G=-1302.709007 a.u.
C       -2.421334    1.870308    0.158135
H       -2.949380    2.814152    0.277702
C       -2.976023    0.688378    0.450290
H       -4.002235    0.649062    0.815083
P       -2.016501   -0.851721    0.242781
C       -2.975885   -1.879288   -0.944817
H       -2.489261   -2.853250   -1.055027
H       -3.999847   -2.032975   -0.588914
H       -3.003881   -1.390497   -1.922418
C       -2.172093   -1.727775    1.852671
H       -1.682370   -2.703859    1.782350
H       -1.684811   -1.149428    2.642326
H       -3.224837   -1.878332    2.113577
S       -0.802367    2.004928   -0.595071
C        0.053642    3.148330    0.561941
H        1.047540    3.324056    0.144321
H       -0.492279    4.093853    0.594756
H        0.132656    2.712108    1.558580
Ni      -0.052851   -0.169790   -0.385457
C        1.963967   -1.003964   -0.786029
C        0.802031   -1.863978   -0.399973
H        2.287618   -1.185591   -1.816841
H        1.611193    0.114380   -0.883557
H        0.862228   -2.336470    0.582233
H        0.412412   -2.533829   -1.167925
C        3.144645   -0.943639    0.196701
H        2.762231   -0.759417    1.210044
H        3.607466   -1.938663    0.215894
C        4.198877    0.109204   -0.165679
H        3.728537    1.104321   -0.183010
H        4.561263   -0.076785   -1.185908
C        5.383766    0.120491    0.805525
H        5.897430   -0.847649    0.814090
H        6.116293    0.882733    0.521918
H        5.057694    0.334791    1.830356

23
Ni-E-t_066, G=-1302.104385 a.u.
C       -3.304344    0.034566    0.540221
H       -4.311420   -0.210567    0.876522
C       -3.068809    1.320264    0.259981
H       -3.752767    2.154142    0.323908
S       -2.199489   -1.318199    0.437214
Cl      -1.451441    1.820381   -0.298141
Ni      -0.406547   -0.292888   -0.254966
C        1.715867   -0.771569   -0.739811
C        0.706465   -1.804077   -0.327092
H        2.054924   -0.907810   -1.773714
H        1.187074    0.264102   -0.826462
H        0.862997   -2.267272    0.648384
H        0.393649   -2.517578   -1.089927
C        2.889448   -0.533569    0.220938
H        2.496541   -0.415178    1.239568
H        3.506969   -1.442047    0.229361
C        3.757998    0.675970   -0.144664
H        3.134097    1.581778   -0.147947
H        4.132712    0.557742   -1.171326
C        4.938828    0.874206    0.811334
H        5.600649   -0.000402    0.810370
H        5.538158    1.746095    0.526979
H        4.593342    1.027845    1.840851

27
Ni-E-t_067, G=-1279.989271 a.u.
C        2.957690    0.847267   -0.803235
C        3.140048   -0.487783   -0.759611
S        1.384411    1.547661   -0.363697
S        1.988083   -1.692592   -0.229435
C        1.759090    2.352145    1.250350
H        2.485963    3.152562    1.092961
H        0.827668    2.781039    1.630108
H        2.151053    1.617072    1.955187
H        3.707368    1.537128   -1.177815
H        4.099083   -0.887859   -1.090655
Ni       0.282057   -0.402335    0.207441
C       -1.831174   -0.636515    0.864164
C       -0.901124   -1.797947    0.695690
H       -2.129997   -0.482206    1.908152
H       -1.242473    0.359297    0.665987
H       -1.122823   -2.477767   -0.128369
H       -0.594405   -2.317793    1.603627
C       -3.032271   -0.565451   -0.089574
H       -2.681071   -0.737501   -1.115737
H       -3.704483   -1.399820    0.152914
C       -3.806929    0.756017   -0.021573
H       -3.129152    1.585672   -0.270603
H       -4.139456    0.930078    1.011849
C       -5.017531    0.788539   -0.960275
H       -5.730931   -0.007544   -0.714632
H       -5.548422    1.744590   -0.892322
H       -4.712219    0.649692   -2.004495

27
Ni-E-t_068, G=-1341.742144 a.u.
C       -3.107909    0.639512    0.553525
H       -4.141534    0.541826    0.876312
C       -2.652799    1.824457    0.158875
H       -3.238796    2.735205    0.122539
S       -2.091821   -0.817771    0.720063
C       -2.934661   -1.972274   -0.441255
H       -2.377875   -2.910611   -0.399961
H       -3.951833   -2.140488   -0.081029
H       -2.939409   -1.571711   -1.455088
Cl      -0.992173    2.078516   -0.372207
Ni      -0.186116   -0.144435   -0.187464
C        1.833229   -0.887576   -0.663040
C        0.754494   -1.786595   -0.174521
H        2.108516   -1.091063   -1.704026
H        1.382918    0.199651   -0.800743
H        0.861169   -2.188377    0.834515
H        0.330121   -2.496175   -0.886743
C        3.052718   -0.673457    0.247587
H        2.709815   -0.476607    1.271919
H        3.601718   -1.623410    0.278478
C        3.984276    0.450115   -0.223160
H        3.425497    1.397823   -0.250890
H        4.303449    0.248721   -1.254867
C        5.215838    0.608722    0.674130
H        5.815002   -0.308809    0.690655
H        5.857889    1.418898    0.315097
H        4.929570    0.841457    1.706492

29
Ni-E-t_069, G=-1157.093780 a.u.
C       -2.069059    0.907347   -0.195380
C       -2.481099   -0.351304    0.217136
C       -3.815633   -0.586009    0.528560
C       -4.718455    0.474652    0.413810
C       -4.289906    1.737571   -0.003112
C       -2.946837    1.967976   -0.315048
H       -4.140238   -1.569495    0.851278
H       -5.763061    0.306166    0.653352
H       -5.000762    2.552617   -0.088331
H       -2.585035    2.937098   -0.641493
F       -0.728776    1.099170   -0.497052
Cl      -1.277864   -1.655838    0.340801
Ni       0.571124   -0.527743   -0.313205
C        2.730366   -0.684925   -0.645635
C        1.917153   -1.847327   -0.221233
H        3.100923   -0.775874   -1.672813
H        1.987444    0.237290   -0.804684
H        2.042704   -2.206228    0.802231
H        1.724241   -2.635844   -0.950399
C        3.783470   -0.138183    0.329655
H        3.349490   -0.078207    1.336221
H        4.587343   -0.884126    0.378418
C        4.359771    1.222079   -0.082028
H        3.546134    1.961674   -0.129349
H        4.771727    1.149445   -1.097758
C        5.445569    1.715798    0.879294
H        6.288779    1.016816    0.917531
H        5.833781    2.688288    0.561536
H        5.055689    1.827855    1.897751

31
Ni-E-t_070, G=-1133.774415 a.u.
C       -4.419097    1.441236    0.132075
C       -5.087995    0.239456    0.478155
C       -4.540339   -1.014706    0.632434
C       -3.086538    1.673298   -0.135213
C       -3.184114   -1.387524    0.479934
C       -1.959752    0.789118   -0.150480
C       -2.116982   -0.598677    0.147909
H       -5.056106    2.319752    0.066330
H       -6.159193    0.324935    0.639423
H       -5.215343   -1.821544    0.902330
H       -2.827353    2.700128   -0.379314
H       -2.940792   -2.434290    0.644453
F       -0.930803   -1.325492    0.092580
S       -0.430489    1.448416   -0.535710
Ni       0.816267   -0.446976   -0.381301
C        2.947395   -0.852051   -0.620659
C        2.018528   -1.935691   -0.294744
H        3.343801   -0.900948   -1.640772
H        2.277453    0.171675   -0.762223
H        2.042958   -2.344427    0.717176
H        1.767011   -2.658521   -1.072132
C        3.991717   -0.424139    0.418830
H        3.523385   -0.396222    1.411167
H        4.747446   -1.220023    0.450758
C        4.665618    0.919091    0.112579
H        3.902320    1.710782    0.084492
H        5.110551    0.881566   -0.891237
C        5.743062    1.283908    1.138665
H        6.539439    0.531155    1.162547
H        6.202690    2.247130    0.896365
H        5.322281    1.359043    2.148298

29
Ni-E-t_071, G=-1095.348072 a.u.
C       -2.097940    0.883289   -0.195308
C       -2.419215   -0.403345    0.229341
C       -3.772737   -0.605391    0.562476
C       -4.702087    0.428969    0.463609
C       -4.318396    1.702207    0.029795
C       -2.983563    1.937619   -0.308865
H       -4.081678   -1.590203    0.900404
H       -5.738457    0.238553    0.728567
H       -5.044959    2.505090   -0.045820
H       -2.634300    2.906513   -0.650855
F       -0.759933    1.127683   -0.537771
S       -1.206921   -1.692367    0.340852
Ni       0.485384   -0.514357   -0.326845
C        2.696070   -0.629540   -0.671544
C        1.843870   -1.791948   -0.229977
H        3.126368   -0.783406   -1.668497
H        2.011361    0.284463   -0.870732
H        2.021215   -2.156099    0.783663
H        1.712746   -2.601338   -0.949405
C        3.746623   -0.132481    0.331200
H        3.269868   -0.007254    1.312680
H        4.499854   -0.923241    0.450412
C        4.432928    1.174611   -0.082936
H        3.673119    1.961774   -0.196912
H        4.892344    1.046308   -1.073336
C        5.497005    1.634638    0.918977
H        6.289551    0.884295    1.027609
H        5.966372    2.571255    0.598443
H        5.060621    1.802237    1.911147

33
Ni-E-t_072, G=-1134.995052 a.u.
C       -2.006472    1.098946   -0.012642
C       -2.417784   -0.230122   -0.014343
C       -3.793315   -0.492253    0.017028
C       -4.699087    0.567804    0.074851
C       -4.243577    1.889392    0.085109
C       -2.875110    2.171771    0.036881
H       -4.146584   -1.518674   -0.009552
H       -5.763749    0.360480    0.101493
H       -4.953022    2.709697    0.122357
H       -2.493194    3.186909    0.033787
F       -0.641506    1.360613   -0.073213
S       -1.207444   -1.556996   -0.108810
C       -1.099359   -2.099480    1.651520
H       -2.060540   -2.531661    1.936376
H       -0.326253   -2.870150    1.692864
H       -0.842574   -1.265456    2.305373
Ni       0.588611   -0.297368   -0.418582
C        2.739028   -0.345837   -0.912135
C        1.905781   -1.579115   -0.798849
H        3.057763   -0.151470   -1.942235
H        2.045614    0.589486   -0.740790
H        2.109656   -2.234616    0.050904
H        1.676315   -2.121970   -1.716817
C        3.877310   -0.162049    0.104196
H        3.498580   -0.370294    1.113874
H        4.631075   -0.930204   -0.111586
C        4.524183    1.227660    0.060455
H        3.761085    1.990506    0.276574
H        4.882144    1.428816   -0.958440
C        5.685058    1.369692    1.050036
H        6.480145    0.646645    0.834884
H        6.123003    2.371220    0.996825
H        5.352155    1.205022    2.081648

35
Ni-E-t_073, G=-1190.576225 a.u.
C        5.064628   -0.523680    0.299602
C        4.396407   -1.649801   -0.089434
C        2.986092   -1.830533   -0.193321
C        4.482202    0.716076    0.695196
C        1.969479   -0.926994   -0.070905
C        3.185307    1.146313    0.644308
C        1.967625    0.512888    0.161689
H        6.148105   -0.580918    0.355822
H        4.987834   -2.531199   -0.320400
H        2.676894   -2.846242   -0.424734
H        5.185128    1.441966    1.097375
H        3.033612    2.145262    1.033897
N        0.855742    1.210199   -0.010071
C        0.911556    2.669942    0.158091
H        1.761642    3.102569   -0.380844
H        0.003072    3.110474   -0.240996
H        0.984656    2.945746    1.218313
Cl       0.355049   -1.642281   -0.295380
Ni      -0.810410    0.363841   -0.390308
C       -2.967048    0.602714   -0.733267
C       -2.065929    1.763287   -0.510067
H       -3.350845    0.555072   -1.758395
H       -2.305298   -0.380901   -0.732627
H       -2.181045    2.301827    0.432446
H       -1.867063    2.411848   -1.364656
C       -4.051849    0.319269    0.316986
H       -3.609731    0.385245    1.319910
H       -4.788145    1.130254    0.246075
C       -4.751423   -1.033502    0.136883
H       -4.006504   -1.840404    0.209189
H       -5.172771   -1.092284   -0.876056
C       -5.859646   -1.267884    1.168402
H       -6.638064   -0.499761    1.094864
H       -6.336981   -2.240950    1.015899
H       -5.463451   -1.246338    2.190516

35
Ni-E-t_074, G=-830.219066 a.u.
C        4.887675   -1.012986    0.312105
C        4.066649   -2.051606   -0.030196
C        2.660953   -2.001721   -0.258961
C        4.521279    0.351696    0.516557
C        1.825233   -0.935904   -0.191638
C        3.308106    0.982472    0.434489
C        1.992398    0.471365    0.112310
H        5.941280   -1.241121    0.446069
H        4.518609   -3.032307   -0.145496
H        2.174764   -2.936888   -0.525062
H        5.349495    1.003768    0.783920
H        3.335258    2.044211    0.646224
N        0.910269    1.232777    0.078384
C        1.026031    2.664080    0.376105
H        1.693991    3.165606   -0.335192
H        0.044634    3.124445    0.300077
H        1.402799    2.829974    1.393040
F        0.505164   -1.249097   -0.477466
Ni      -0.735660    0.410692   -0.363801
C       -2.906610    0.565265   -0.676502
C       -2.051486    1.737752   -0.326463
H       -3.296269    0.618005   -1.699047
H       -2.207239   -0.377012   -0.778331
H       -2.187085    2.161744    0.670930
H       -1.893779    2.490935   -1.100411
C       -3.976646    0.132784    0.337307
H       -3.531999    0.103516    1.340944
H       -4.740473    0.920901    0.356800
C       -4.630058   -1.215776    0.011048
H       -3.856670   -1.998551   -0.008148
H       -5.055531   -1.177636   -1.001145
C       -5.722797   -1.601212    1.013262
H       -6.528321   -0.858020    1.026455
H       -6.166550   -2.568148    0.756121
H       -5.321174   -1.677619    2.030641

43
Ni-E-t_075, G=-864.894885 a.u.
C        4.128194   -1.579532   -0.602563
C        2.723892   -1.718584   -0.361887
C        1.785647   -0.799087    0.011737
C        4.936430   -0.523534   -0.296370
C        1.986874    0.639070    0.223622
C        4.539785    0.698109    0.329017
C        3.287828    1.188906    0.562819
H        4.605086   -2.457950   -1.029389
H        2.360533   -2.726759   -0.529237
H        5.997875   -0.632192   -0.501535
H        5.357500    1.343475    0.642136
C        1.018334    2.845206    0.358871
H        1.799360    3.276435   -0.278695
H        0.069323    3.310310    0.105589
H        1.247319    3.088342    1.405048
H        3.253222    2.161263    1.041951
C       -0.038220   -2.391801   -0.578065
H        0.187456   -2.239140   -1.635412
H        0.440212   -3.314588   -0.227292
H       -1.116480   -2.509500   -0.454216
C        0.138608   -1.449281    1.660880
H        0.419722   -0.567943    2.239375
H       -0.925042   -1.648843    1.810103
H        0.721172   -2.312842    2.005264
N        0.909912    1.397925    0.163404
N        0.387890   -1.201236    0.202354
Ni      -0.683529    0.483298   -0.257941
C       -2.780390    0.672249   -0.917024
C       -1.904771    1.856085   -0.698317
H       -3.008176    0.496067   -1.974128
H       -2.139992   -0.299644   -0.683446
H       -2.162981    2.493901    0.150113
H       -1.603662    2.420138   -1.582438
C       -4.020367    0.516577   -0.024142
H       -3.741658    0.716817    1.019212
H       -4.727209    1.305231   -0.312530
C       -4.702142   -0.852747   -0.133162
H       -3.988160   -1.638837    0.159461
H       -4.959750   -1.047840   -1.183297
C       -5.961368   -0.961324    0.732731
H       -6.708691   -0.215966    0.437523
H       -6.421570   -1.949857    0.636187
H       -5.731209   -0.801133    1.792799

33
Ni-E-t_076, G=-766.930806 a.u.
C        4.146016   -1.783929    0.104136
C        2.864505   -2.116225   -0.203027
C        1.858505   -1.085720   -0.191739
C        2.258139    0.329477    0.160957
C        3.646404    0.600844    0.476412
C        4.536490   -0.422671    0.444278
H        4.918001   -2.547898    0.100309
H        2.560515   -3.125448   -0.458310
H        3.971001    1.601391    0.733275
H        5.579930   -0.235554    0.677884
O        0.655917   -1.293627   -0.460132
N        1.252173    1.161944    0.134124
C        1.391141    2.581208    0.438380
H        1.049939    3.152396   -0.430467
H        0.724045    2.819144    1.272568
H        2.409322    2.878113    0.691228
Ni      -0.409961    0.364399   -0.344163
C       -2.567548    0.627426   -0.685158
C       -1.677597    1.761642   -0.314972
H       -2.936359    0.696489   -1.714492
H       -1.902377   -0.348073   -0.786303
H       -1.814469    2.186044    0.682025
H       -1.482081    2.514085   -1.080924
C       -3.666601    0.218015    0.308548
H       -3.238629    0.162919    1.318416
H       -4.403448    1.031384    0.325340
C       -4.358587   -1.104595   -0.043416
H       -3.611846   -1.912340   -0.060823
H       -4.767722   -1.040017   -1.060953
C       -5.478472   -1.463591    0.938487
H       -6.258608   -0.693714    0.949348
H       -5.950599   -2.411744    0.662922
H       -5.094606   -1.566220    1.960398

35
Ni-E-t_077, G=-805.847776 a.u.
C        3.887760   -2.125063   -0.067398
C        2.515392   -2.032067   -0.293156
C        1.635293   -0.933392   -0.227890
C        4.797149   -1.136082    0.294641
C        1.995958    0.463829    0.118608
C        4.509459    0.215468    0.516687
C        3.307705    0.906763    0.442253
H        4.302525   -3.123785   -0.195589
H        2.003301   -2.950263   -0.570553
H        5.833309   -1.440524    0.417697
H        5.363783    0.831778    0.793682
O        0.391261   -1.134589   -0.490615
N        0.939307    1.283862    0.095343
H        3.387960    1.964033    0.670551
C        1.101239    2.694381    0.406585
H        1.486280    2.845535    1.426437
H        1.794551    3.188583   -0.290714
H        0.134342    3.188835    0.331700
Ni      -0.666822    0.442495   -0.359791
C       -2.849465    0.571680   -0.683793
C       -2.017251    1.765777   -0.319401
H       -3.259409    0.630201   -1.699221
H       -2.146720   -0.359181   -0.797061
H       -2.211860    2.188853    0.669886
H       -1.923121    2.536589   -1.087675
C       -3.913064    0.119116    0.326977
H       -3.460952    0.087485    1.327501
H       -4.692663    0.892532    0.361912
C       -4.547444   -1.238946    0.002930
H       -3.760774   -2.006364   -0.030185
H       -4.985229   -1.204247   -1.004958
C       -5.622430   -1.653356    1.013131
H       -6.440236   -0.922872    1.044747
H       -6.054964   -2.627051    0.757323
H       -5.206131   -1.728971    2.025139

39
Ni-E-t_078, G=-845.484373 a.u.
C        4.141328   -1.816902    0.120912
C        2.734641   -1.846280   -0.091960
C        1.806334   -0.838886   -0.092956
C        4.940277   -0.743139    0.402832
C        1.984501    0.601884    0.118272
C        4.520795    0.606539    0.545081
C        3.276719    1.168840    0.425252
H        4.626647   -2.786515    0.050160
H        2.352280   -2.840779   -0.287682
H        6.001178   -0.933436    0.536989
H        5.313996    1.310412    0.786394
O        0.476723   -1.132605   -0.327484
N        0.901072    1.359580    0.022805
H        3.258403    2.238271    0.590522
C        1.005875    2.809012    0.213106
H        0.027974    3.259669    0.070018
H        1.348946    3.055057    1.226077
H        1.696793    3.257718   -0.511462
C        0.043901   -2.495434   -0.550885
H        0.280065   -3.111307    0.320509
H       -1.034573   -2.440039   -0.684163
H        0.511489   -2.895066   -1.454353
Ni      -0.726089    0.490732   -0.354345
C       -2.900101    0.671351   -0.687650
C       -2.020534    1.847036   -0.426518
H       -3.283190    0.645600   -1.713738
H       -2.214283   -0.290646   -0.704491
H       -2.159792    2.352227    0.531725
H       -1.855944    2.535867   -1.256792
C       -3.984478    0.341632    0.348227
H       -3.549454    0.393062    1.355149
H       -4.736743    1.139096    0.293112
C       -4.657835   -1.019443    0.134348
H       -3.897048   -1.813833    0.192683
H       -5.072610   -1.064494   -0.882066
C       -5.765918   -1.300856    1.154184
H       -6.559064   -0.546947    1.093282
H       -6.223317   -2.279571    0.977806
H       -5.375578   -1.293181    2.178743

43
Ni-E-t_079, G=-1151.524436 a.u.
C       -4.384509    1.130963   -0.696855
C       -3.013429    1.467033   -0.452553
C       -1.965529    0.694053   -0.031962
C       -5.046533    0.010136   -0.286815
C       -1.977283   -0.747867    0.235412
C       -4.499459   -1.069274    0.476730
C       -3.196261   -1.387962    0.720702
H       -4.967264    1.896412   -1.203038
H       -2.781751    2.507530   -0.667998
H       -6.112196   -0.044849   -0.493171
H       -5.233762   -1.745640    0.909271
C       -0.877527   -2.870718    0.395184
H       -1.745544   -3.340690   -0.080456
H        0.021441   -3.327443   -0.007430
H       -0.911793   -3.081391    1.472766
H       -3.037659   -2.262283    1.343263
C       -0.194426    2.921481   -0.900615
H       -0.381025    2.675215   -1.949850
H       -0.903609    3.687898   -0.571810
H        0.815356    3.337299   -0.822141
C       -0.205528    2.033311    1.867440
H       -0.335018    1.204051    2.568619
H        0.774079    2.486724    2.049737
H       -0.985191    2.780933    2.044370
N       -0.844263   -1.423659    0.140343
P       -0.265638    1.399476    0.132074
Ni       0.807433   -0.534621   -0.288716
C        2.882263   -0.840992   -0.924293
C        1.984494   -1.991291   -0.711468
H        3.121328   -0.666612   -1.979127
H        2.259811    0.172486   -0.706345
H        2.193317   -2.622096    0.154136
H        1.647695   -2.540769   -1.590819
C        4.108016   -0.691806   -0.010262
H        3.806659   -0.875573    1.029627
H        4.808275   -1.493682   -0.277392
C        4.811936    0.665834   -0.122567
H        4.105426    1.465591    0.147640
H        5.092470    0.843578   -1.169966
C        6.056856    0.763716    0.765152
H        6.797016    0.002393    0.493411
H        6.535477    1.743178    0.665246
H        5.804251    0.620905    1.822611

33
Ni-E-t_080, G=-1089.895685 a.u.
C        1.967751   -1.044506   -0.193062
C        2.197263    0.388995    0.162824
C        3.506145    0.763053    0.670270
C        4.469122   -0.180614    0.831402
C        4.234236   -1.564634    0.493219
C        3.027343   -1.981265    0.009088
H        3.700617    1.786396    0.962862
H        5.437050    0.100273    1.234637
H        5.038299   -2.280745    0.633148
H        2.849914   -3.021023   -0.244110
N        1.188661    1.213660   -0.005218
C        1.347608    2.654997    0.188379
H        2.380830    2.990188    0.089244
H        0.739517    3.168463   -0.557501
H        0.965961    2.930296    1.179000
S        0.511133   -1.514951   -0.874261
Ni      -0.511095    0.501939   -0.482740
C       -2.680834    0.848325   -0.474987
C       -1.735769    1.901875   -0.043907
H       -3.188038    1.090141   -1.415808
H       -2.046327   -0.092472   -0.859357
H       -1.711854    2.149368    1.018406
H       -1.612065    2.762946   -0.701635
C       -3.626360    0.242026    0.573391
H       -3.058277    0.015926    1.485532
H       -4.349573    1.022927    0.841434
C       -4.368703   -1.009625    0.089198
H       -3.637018   -1.786210   -0.179161
H       -4.918391   -0.771459   -0.831681
C       -5.339155   -1.561958    1.138116
H       -6.105225   -0.822421    1.398050
H       -5.851212   -2.454239    0.764803
H       -4.814197   -1.839064    2.059956

35
Ni-E-t_081, G=-1128.813747 a.u.
C        4.995082   -0.684223    0.467593
C        4.264559   -1.778824    0.045255
C        2.887694   -1.876803   -0.212669
C        4.479658    0.597165    0.724481
C        1.848297   -0.944002   -0.173184
C        3.198345    1.092754    0.579854
C        1.974096    0.496926    0.123226
H        6.060415   -0.825417    0.631498
H        4.819477   -2.704550   -0.095858
H        2.557515   -2.871165   -0.503802
H        5.202385    1.322750    1.094718
H        3.106975    2.131357    0.872188
N        0.873380    1.240190   -0.023679
C        0.962833    2.683931    0.186463
H        1.773739    3.130146   -0.405796
H        0.028563    3.146587   -0.118681
H        1.135499    2.934988    1.243951
S        0.263775   -1.543237   -0.541807
Ni      -0.784115    0.427099   -0.414770
C       -2.948369    0.671707   -0.654795
C       -2.074831    1.840607   -0.363010
H       -3.393223    0.704501   -1.656390
H       -2.272683   -0.297427   -0.777645
H       -2.197061    2.297689    0.621414
H       -1.962569    2.574252   -1.163535
C       -3.973900    0.263363    0.412290
H       -3.480888    0.256813    1.393506
H       -4.742334    1.047490    0.453733
C       -4.636989   -1.095614    0.156947
H       -3.862047   -1.874312    0.119581
H       -5.113415   -1.087177   -0.833862
C       -5.676873   -1.461643    1.221038
H       -6.483354   -0.719004    1.260606
H       -6.131469   -2.436765    1.013765
H       -5.221987   -1.511125    2.217893

39
Ni-E-t_082, G=-1168.465096 a.u.
C       -4.707163   -0.614877   -1.249487
C       -3.921248   -1.724998   -1.137716
C       -2.660238   -1.832616   -0.470432
C       -4.430899    0.684288   -0.718559
C       -1.821545   -0.863445    0.010354
C       -3.270740    1.195822   -0.214733
C       -1.949168    0.592595   -0.087802
H       -5.670370   -0.732514   -1.738832
H       -4.307363   -2.654834   -1.546549
H       -2.303612   -2.852920   -0.349905
H       -5.270722    1.375378   -0.738397
H       -3.331412    2.222853    0.128407
N       -0.866464    1.337952    0.033859
C       -0.997450    2.795907   -0.093078
H       -1.448752    3.232309    0.808137
H       -0.012258    3.234721   -0.219252
H       -1.609745    3.069261   -0.959697
S       -0.285086   -1.461546    0.752326
C       -0.700646   -1.378005    2.546944
H        0.206392   -1.659446    3.087273
H       -1.004034   -0.368889    2.830391
H       -1.492153   -2.098079    2.762220
Ni       0.823937    0.514326    0.375117
C        3.002281    0.799930    0.407775
C        2.074801    1.919005    0.117281
H        3.517038    0.909218    1.368943
H        2.349581   -0.169047    0.653671
H        2.065955    2.298068   -0.906374
H        1.982386    2.698746    0.874585
C        3.941608    0.327495   -0.711993
H        3.371795    0.238258   -1.646406
H        4.679445    1.124419   -0.871621
C        4.661827   -0.991552   -0.406745
H        3.915901   -1.785068   -0.248886
H        5.213529   -0.893405    0.538458
C        5.625395   -1.411381   -1.521436
H        6.404691   -0.656352   -1.676561
H        6.121340   -2.355937   -1.276389
H        5.097873   -1.547812   -2.472956

33
Ni-E-t_083, G=-1152.117299 a.u.
C        2.163923   -0.983959   -0.083734
C        2.207205    0.413266    0.152870
C        3.503443    0.885344    0.518145
C        4.598278    0.033914    0.617075
C        4.490067   -1.336955    0.366014
C        3.240732   -1.848546    0.009012
H        3.638392    1.939786    0.725759
H        5.560426    0.454907    0.899297
H        5.349023   -1.995197    0.445442
H        3.103213   -2.906129   -0.194656
N        1.100661    1.202462    0.029482
C        1.281194    2.620555    0.287228
H        2.032563    3.068012   -0.383687
H        0.342779    3.149399    0.127850
H        1.605995    2.820056    1.322176
Cl       0.570394   -1.663776   -0.541435
Ni      -0.528506    0.401447   -0.388269
C       -2.703020    0.690063   -0.663035
C       -1.766358    1.809511   -0.327359
H       -3.131352    0.782783   -1.668080
H       -2.078355   -0.291565   -0.793628
H       -1.876447    2.246236    0.667294
H       -1.599574    2.556772   -1.104675
C       -3.769857    0.331084    0.381002
H       -3.293021    0.263846    1.367910
H       -4.479544    1.167873    0.433884
C       -4.526678   -0.968166    0.079861
H       -3.810332   -1.801305    0.031521
H       -4.985559   -0.899313   -0.916696
C       -5.606416   -1.284814    1.119801
H       -6.357359   -0.486796    1.167182
H       -6.126875   -2.218557    0.880188
H       -5.172210   -1.392145    2.121201

41
Ni-E-t_084, G=-826.419652 a.u.
C       -3.564833   -0.530299    0.481620
C       -2.238306   -0.254892    0.177528
C       -1.777514    1.062235   -0.091504
C       -2.754187    2.094374   -0.033306
C       -4.081359    1.808562    0.272766
C       -4.507029    0.502652    0.533645
H       -3.879953   -1.552121    0.680904
H       -2.459890    3.119518   -0.230021
H       -4.799866    2.624865    0.308365
H       -5.544217    0.288290    0.771557
C        0.019357    2.554713   -0.659643
H        1.091788    2.526633   -0.876206
H       -0.479431    3.010116   -1.533317
H       -0.126229    3.247169    0.188239
C       -1.080658   -2.010297    1.420126
H       -0.293008   -2.763511    1.358343
H       -0.823926   -1.274758    2.184502
H       -2.025815   -2.495582    1.695013
N       -0.457669    1.217578   -0.377855
N       -1.207363   -1.317394    0.108050
C       -1.546780   -2.304090   -0.954970
H       -0.758527   -3.056838   -1.016899
H       -2.502725   -2.796265   -0.734835
H       -1.628247   -1.780781   -1.909266
Ni       0.488747   -0.431047   -0.341713
C        2.644939   -0.699556   -0.698977
C        1.759586   -1.863425   -0.387594
H        3.032123   -0.713967   -1.724980
H        1.988679    0.281154   -0.746346
H        1.960314   -2.352737    0.569911
H        1.631510   -2.588144   -1.195472
C        3.746114   -0.354273    0.314083
H        3.313639   -0.358289    1.323706
H        4.487407   -1.164852    0.289680
C        4.441944    0.987653    0.055150
H        3.695085    1.794142    0.084782
H        4.857910    0.990954   -0.962534
C        5.555774    1.288109    1.063555
H        6.335586    0.517156    1.034554
H        6.032411    2.252343    0.854840
H        5.163398    1.324729    2.087199

35
Ni-E-t_085, G=-805.847776 a.u.
C        3.887759   -2.125063   -0.067399
C        2.515391   -2.032067   -0.293156
C        1.635293   -0.933392   -0.227891
C        4.797149   -1.136082    0.294642
C        1.995958    0.463829    0.118608
C        4.509459    0.215467    0.516687
C        3.307705    0.906763    0.442253
H        4.302525   -3.123786   -0.195590
H        2.003301   -2.950263   -0.570553
H        5.833309   -1.440525    0.417697
H        5.363783    0.831778    0.793683
O        0.391260   -1.134589   -0.490615
N        0.939307    1.283862    0.095343
C        1.101239    2.694381    0.406585
H        1.794552    3.188582   -0.290713
H        0.134342    3.188835    0.331699
H        1.486280    2.845535    1.426438
H        3.387960    1.964032    0.670552
Ni      -0.666822    0.442496   -0.359791
C       -2.849465    0.571680   -0.683793
C       -2.017251    1.765778   -0.319401
H       -3.259409    0.630201   -1.699221
H       -2.146720   -0.359181   -0.797062
H       -2.211860    2.188853    0.669886
H       -1.923121    2.536589   -1.087675
C       -3.913064    0.119116    0.326977
H       -3.460951    0.087485    1.327501
H       -4.692663    0.892532    0.361912
C       -4.547443   -1.238946    0.002931
H       -3.760774   -2.006364   -0.030185
H       -4.985229   -1.204247   -1.004958
C       -5.622430   -1.653356    1.013131
H       -6.440236   -0.922872    1.044747
H       -6.054964   -2.627051    0.757323
H       -5.206130   -1.728971    2.025140

37
Ni-E-t_086, G=-807.009043 a.u.
C        3.012665   -1.845813    0.037080
C        2.007471   -0.900488   -0.045228
C        2.215449    0.490376    0.162792
C        3.544131    0.870176    0.470376
C        4.566235   -0.078103    0.555759
C        4.319681   -1.431958    0.343081
H        2.805009   -2.897487   -0.130502
H        3.771335    1.916185    0.641708
H        5.573226    0.256532    0.793853
H        5.117014   -2.165349    0.410342
C        1.367768    2.743996    0.262976
H        0.432632    3.290232    0.136127
H        1.747077    2.958368    1.276980
H        2.098628    3.160023   -0.451507
C        0.315882   -2.559514   -0.606315
H       -0.753038   -2.568756   -0.822461
H        0.872388   -2.937937   -1.471103
H        0.521942   -3.186322    0.268579
N        1.143060    1.330783    0.050675
O        0.666064   -1.204279   -0.342512
Ni      -0.447487    0.476691   -0.349914
C       -2.630293    0.693560   -0.700775
C       -1.717700    1.851434   -0.411372
H       -3.029070    0.711082   -1.722201
H       -1.987573   -0.281056   -0.736856
H       -1.877231    2.349887    0.547670
H       -1.561082    2.558015   -1.228443
C       -3.729217    0.394666    0.328342
H       -3.286756    0.404387    1.333434
H       -4.449650    1.223443    0.297789
C       -4.462311   -0.932095    0.096493
H       -3.735777   -1.757790    0.132671
H       -4.886599   -0.941428   -0.917652
C       -5.574279   -1.189264    1.118828
H       -6.334776   -0.399839    1.082824
H       -6.076410   -2.144565    0.929759
H       -5.174488   -1.218061    2.139738

41
Ni-E-t_087, G=-1113.062006 a.u.
C       -3.713274   -0.201841    0.470963
C       -2.354209   -0.059780    0.180855
C       -1.764061    1.221496   -0.083332
C       -2.650792    2.337431   -0.032377
C       -3.998983    2.170177    0.258386
C       -4.554765    0.908557    0.514344
H       -4.121620   -1.192976    0.665459
H       -2.272608    3.335547   -0.222291
H       -4.638823    3.050151    0.286978
H       -5.611029    0.798857    0.739775
C        0.115547    2.612389   -0.626361
H        1.186141    2.532575   -0.837222
H       -0.353408    3.099730   -1.498732
H        0.001131    3.302449    0.227634
C       -1.217003   -2.340542    1.678820
H       -0.519895   -3.183816    1.642489
H       -0.921417   -1.675285    2.494625
H       -2.226396   -2.717564    1.876982
N       -0.430589    1.293381   -0.359427
C       -1.768192   -2.634945   -1.146538
H       -1.075157   -3.480256   -1.206312
H       -2.763233   -3.004463   -0.875159
H       -1.823941   -2.156159   -2.127926
P       -1.159292   -1.405640    0.088457
Ni       0.617490   -0.316750   -0.379074
C        2.826065   -0.573519   -0.736263
C        1.895750   -1.727698   -0.453613
H        3.245152   -0.612707   -1.749232
H        2.216472    0.412181   -0.790400
H        2.089296   -2.245885    0.490148
H        1.773352   -2.436915   -1.276127
C        3.918156   -0.300608    0.308790
H        3.456732   -0.272547    1.305529
H        4.608355   -1.155632    0.310574
C        4.704003    0.994015    0.068243
H        4.008070    1.845471    0.071125
H        5.150666    0.966359   -0.935981
C        5.802692    1.231099    1.109745
H        6.533578    0.413067    1.108137
H        6.344795    2.162729    0.912571
H        5.381967    1.297651    2.120595

35
Ni-E-t_088, G=-1128.813747 a.u.
C        4.479660    0.597165    0.724474
C        4.995082   -0.684225    0.467591
C        4.264558   -1.778827    0.045258
C        3.198347    1.092755    0.579848
C        2.887692   -1.876804   -0.212666
C        1.974097    0.496926    0.123225
C        1.848297   -0.944002   -0.173184
H        5.202389    1.322751    1.094707
H        6.060415   -0.825420    0.631497
H        4.819474   -2.704553   -0.095852
H        3.106980    2.131360    0.872177
H        2.557513   -2.871167   -0.503797
S        0.263775   -1.543236   -0.541806
N        0.873381    1.240190   -0.023677
C        0.962833    2.683931    0.186467
H        1.773735    3.130148   -0.405797
H        0.028560    3.146587   -0.118669
H        1.135507    2.934986    1.243955
Ni      -0.784115    0.427100   -0.414769
C       -2.948368    0.671708   -0.654794
C       -2.074831    1.840607   -0.363007
H       -3.393222    0.704504   -1.656389
H       -2.272682   -0.297425   -0.777646
H       -2.197061    2.297688    0.621418
H       -1.962569    2.574254   -1.163530
C       -3.973901    0.263363    0.412290
H       -3.480889    0.256811    1.393505
H       -4.742334    1.047489    0.453734
C       -4.636989   -1.095615    0.156944
H       -3.862047   -1.874312    0.119578
H       -5.113415   -1.087176   -0.833865
C       -5.676873   -1.461645    1.221034
H       -6.483355   -0.719006    1.260603
H       -6.131469   -2.436767    1.013760
H       -5.221988   -1.511128    2.217890

37
Ni-E-t_089, G=-1130.000215 a.u.
C       -2.063998   -0.854404   -0.217175
C       -2.129419    0.572601   -0.224801
C       -3.366648    1.120510   -0.675098
C       -4.422296    0.305508   -1.065777
C       -4.325012   -1.091033   -1.048039
C       -3.125269   -1.661274   -0.625806
H       -3.488550    2.195922   -0.723951
H       -5.343924    0.774690   -1.403842
H       -5.153826   -1.715197   -1.366746
H       -3.002516   -2.741844   -0.614312
N       -1.063034    1.317021    0.190180
C       -1.222032    2.760283    0.178098
H       -2.100716    3.074900    0.763559
H       -0.347032    3.232056    0.623829
H       -1.344250    3.170168   -0.839729
S       -0.532207   -1.596295    0.322096
C       -0.883869   -1.945598    2.097435
H       -1.659423   -2.711908    2.162339
H        0.037933   -2.318095    2.553123
H       -1.209255   -1.032778    2.599208
Ni       0.568553    0.438000    0.422722
C        2.757576    0.687945    0.623935
C        1.826598    1.849016    0.485787
H        3.245357    0.646213    1.605509
H        2.122379   -0.301729    0.668030
H        1.894181    2.413996   -0.445943
H        1.715905    2.489218    1.362571
C        3.755996    0.445082   -0.516754
H        3.222494    0.508604   -1.474515
H        4.480441    1.270884   -0.508455
C        4.499146   -0.893162   -0.425052
H        3.767936   -1.714486   -0.438139
H        5.016065   -0.956575    0.543281
C        5.510584   -1.094104   -1.558362
H        6.275347   -0.307836   -1.551236
H        6.022926   -2.058387   -1.468250
H        5.017454   -1.068460   -2.537686

37
Ni-E-t_090, G=-1191.783604 a.u.
C        2.055682   -1.118005   -0.097423
C        2.236336    0.241071    0.163178
C        3.536098    0.665553    0.472597
C        4.596208   -0.237427    0.514850
C        4.380284   -1.590289    0.248058
C        3.098330   -2.039540   -0.061575
H        3.728574    1.712018    0.683960
H        5.591698    0.120123    0.756980
H        5.202787   -2.297377    0.279458
H        2.906291   -3.085981   -0.272490
N        1.114887    1.206020    0.121611
C        1.407713    2.262827   -0.905557
H        0.587374    2.979830   -0.918559
H        2.336796    2.790439   -0.667928
H        1.501849    1.794241   -1.886801
C        0.961514    1.843208    1.473746
H        0.146549    2.565474    1.434236
H        0.733325    1.071511    2.211128
H        1.880922    2.359928    1.766917
Cl       0.436306   -1.727866   -0.494925
Ni      -0.612890    0.345497   -0.353699
C       -2.765799    0.643153   -0.691447
C       -1.856825    1.771488   -0.360882
H       -3.136591    0.685610   -1.721677
H       -2.116236   -0.346460   -0.766804
H       -1.989938    2.229856    0.620982
H       -1.658453    2.495579   -1.152346
C       -3.864995    0.281594    0.320019
H       -3.433405    0.255584    1.329440
H       -4.591338    1.104515    0.311690
C       -4.576847   -1.042539    0.016594
H       -3.841944   -1.861593    0.027810
H       -4.986966   -1.008971   -1.002031
C       -5.699700   -1.350253    1.012402
H       -6.468818   -0.569571    0.996101
H       -6.185508   -2.300939    0.771777
H       -5.315448   -1.421201    2.036809

37
Ni-E-t_091, G=-831.422882 a.u.
C       -1.866741    1.178549   -0.202202
C       -2.218425   -0.118457    0.148282
C       -3.561556   -0.350274    0.468404
C       -4.483356    0.696466    0.428248
C       -4.082020    1.986256    0.069316
C       -2.748244    2.241461   -0.254246
H       -3.893238   -1.344604    0.749118
H       -5.520833    0.501512    0.678945
H       -4.803511    2.796038    0.039744
H       -2.396812    3.227506   -0.537944
N       -1.188355   -1.173637    0.166939
C       -1.543172   -2.252878   -0.813485
H       -0.763147   -3.014681   -0.796453
H       -2.500470   -2.714354   -0.548741
H       -1.615170   -1.823409   -1.814157
C       -1.077421   -1.758524    1.544065
H       -0.300493   -2.523555    1.540036
H       -0.813517   -0.970803    2.251718
H       -2.026166   -2.213659    1.847534
F       -0.532867    1.409695   -0.521138
Ni       0.524111   -0.346918   -0.349544
C        2.682305   -0.585286   -0.693607
C        1.800109   -1.722520   -0.298610
H        3.052084   -0.675919   -1.721016
H        2.010442    0.376880   -0.813619
H        1.953162   -2.129186    0.703523
H        1.618723   -2.493194   -1.049950
C        3.779511   -0.152855    0.291462
H        3.352091   -0.082383    1.300644
H        4.521421   -0.961276    0.321936
C        4.463518    1.167461   -0.084211
H        3.711674    1.970536   -0.113517
H        4.870892    1.088372   -1.101396
C        5.582988    1.550286    0.889097
H        6.368165    0.785870    0.910754
H        6.048169    2.496750    0.596616
H        5.200740    1.667353    1.910045

39
Ni-E-t_092, G=-845.495489 a.u.
C       -3.747475    2.346451   -0.128756
C       -2.402338    2.195743   -0.334583
C       -1.555551    1.030999   -0.239769
C       -4.717222    1.375626    0.246113
C       -2.020151   -0.300016    0.121180
C       -4.513171    0.041035    0.489949
C       -3.297222   -0.694314    0.429340
H       -4.131545    3.353491   -0.272352
H       -1.838298    3.080067   -0.619902
H       -5.735837    1.740103    0.349451
H       -5.386357   -0.543468    0.766572
O       -0.323068    1.195143   -0.491867
N       -0.934958   -1.313601    0.141274
C       -1.202661   -2.396882   -0.859628
H       -1.302924   -1.955904   -1.853122
H       -0.359346   -3.087315   -0.854468
H       -2.116928   -2.948982   -0.612480
H       -3.417536   -1.747332    0.671044
C       -0.786407   -1.905445    1.510198
H        0.053393   -2.599974    1.496361
H       -0.585694   -1.109380    2.229589
H       -1.691397   -2.446755    1.809736
Ni       0.745277   -0.388310   -0.350425
C        2.911836   -0.517901   -0.686286
C        2.101097   -1.710287   -0.309262
H        3.287709   -0.565718   -1.714424
H        2.184301    0.411104   -0.791149
H        2.295011   -2.123794    0.683692
H        1.990109   -2.484185   -1.071701
C        3.981874   -0.030570    0.302840
H        3.552284   -0.001664    1.313297
H        4.774267   -0.790132    0.322418
C        4.580916    1.335950   -0.051605
H        3.780039    2.089964   -0.070392
H        4.992801    1.297868   -1.069509
C        5.674247    1.774966    0.927747
H        6.505543    1.060504    0.940554
H        6.080273    2.752820    0.649919
H        5.284988    1.853293    1.949928

37
Ni-E-t_093, G=-807.034383 a.u.
C       -3.930667    2.090957    0.033029
C       -2.589567    2.264648   -0.288968
C       -1.689130    1.174171   -0.238432
C       -2.215674   -0.079601    0.149913
C       -3.561077   -0.251378    0.471889
C       -4.430946    0.838289    0.415258
H       -4.602908    2.944807   -0.013410
H       -2.199934    3.234133   -0.585714
H       -3.938697   -1.228042    0.766767
H       -5.480213    0.712902    0.664658
O       -0.411284    1.289704   -0.534642
N       -1.229557   -1.185376    0.184082
C       -1.117136   -1.756483    1.554350
H       -2.074360   -2.188819    1.873128
H       -0.349968   -2.533385    1.560157
H       -0.837874   -0.961902    2.248410
C       -1.599644   -2.257126   -0.781253
H       -2.567990   -2.699869   -0.514399
H       -1.670074   -1.825451   -1.781129
H       -0.831882   -3.033563   -0.771369
Ni       0.464547   -0.360046   -0.349483
C        2.631132   -0.600218   -0.702808
C        1.763199   -1.753945   -0.292247
H        3.024852   -0.702976   -1.721265
H        1.964426    0.354185   -0.838834
H        1.976748   -2.162300    0.700038
H        1.644379   -2.543940   -1.038326
C        3.722882   -0.153771    0.280816
H        3.285398   -0.076320    1.285484
H        4.476486   -0.951823    0.329799
C        4.396673    1.172450   -0.092047
H        3.635045    1.963722   -0.138545
H        4.819803    1.092821   -1.103606
C        5.498020    1.580456    0.891986
H        6.291855    0.824547    0.935938
H        5.958647    2.531085    0.601234
H        5.097742    1.700786    1.906147

41
Ni-E-t_094, G=-846.689024 a.u.
C       -2.834796    2.058681   -0.013180
C       -1.876974    1.047834   -0.065514
C       -2.222693   -0.288156    0.171152
C       -3.550980   -0.601997    0.464418
C       -4.519040    0.400931    0.520189
C       -4.158484    1.725883    0.281373
H       -2.568445    3.092285   -0.196703
H       -3.839486   -1.631357    0.651085
H       -5.547932    0.144106    0.748933
H       -4.905184    2.512375    0.322334
C       -1.503241   -2.323407   -0.963053
H       -0.711077   -3.071148   -1.007841
H       -2.453310   -2.821117   -0.741412
H       -1.581699   -1.813763   -1.924917
C       -0.100411    2.630128   -0.614131
H        0.969239    2.569334   -0.807197
H       -0.618092    3.022645   -1.493273
H       -0.287636    3.259743    0.259610
N       -1.170127   -1.322817    0.102467
C       -1.045904   -2.016732    1.425438
H       -1.986903   -2.509304    1.692683
H       -0.257033   -2.766471    1.360333
H       -0.794093   -1.284630    2.194662
O       -0.534884    1.278174   -0.349175
Ni       0.522710   -0.423314   -0.338546
C        2.683903   -0.675524   -0.704007
C        1.781776   -1.824643   -0.405931
H        3.048018   -0.677613   -1.737419
H        2.024595    0.306386   -0.729078
H        1.938609   -2.319519    0.555053
H        1.600135   -2.528075   -1.220349
C        3.794131   -0.351610    0.306948
H        3.375521   -0.369452    1.322054
H        4.523745   -1.170139    0.256662
C        4.499063    0.986224    0.051765
H        3.761052    1.801817    0.106065
H        4.897026    0.997944   -0.972225
C        5.632182    1.258482    1.046274
H        6.403657    0.482218    0.988247
H        6.112234    2.220321    0.840407
H        5.259941    1.283961    2.077244

45
Ni-E-t_095, G=-1152.747231 a.u.
C        1.873585   -1.129217   -0.016232
C        2.333082    0.180659    0.199520
C        3.690565    0.400898    0.480373
C        4.582055   -0.666789    0.546463
C        4.118712   -1.966955    0.331162
C        2.772426   -2.198866    0.051341
H        4.053728    1.411318    0.648283
H        5.630404   -0.488229    0.764064
H        4.806515   -2.805514    0.380759
H        2.434165   -3.217075   -0.112600
N        0.443329   -1.366175   -0.312750
P        1.095986    1.520496    0.093652
C        0.293216   -2.008773   -1.654386
H        0.786833   -2.986959   -1.691574
H       -0.769965   -2.146906   -1.866537
H        0.731571   -1.360823   -2.416171
C       -0.164478   -2.238674    0.737979
H       -1.227044   -2.372057    0.519460
H        0.312260   -3.225415    0.769682
H       -0.053974   -1.759643    1.712999
C        1.710665    2.719044   -1.159996
H        1.010048    3.556642   -1.231605
H        2.697553    3.105807   -0.885763
H        1.775545    2.234544   -2.137942
C        1.166914    2.441634    1.685097
H        2.170865    2.838594    1.867423
H        0.458197    3.274773    1.650970
H        0.888426    1.781015    2.510532
Ni      -0.650824    0.373410   -0.354667
C       -2.848845    0.633072   -0.731468
C       -1.912298    1.778796   -0.463243
H       -3.238053    0.649621   -1.755762
H       -2.240267   -0.362222   -0.752078
H       -2.079384    2.308738    0.477367
H       -1.745303    2.464991   -1.295572
C       -3.960086    0.387581    0.301473
H       -3.521850    0.382592    1.309068
H       -4.641058    1.247704    0.265108
C       -4.749754   -0.906004    0.068193
H       -4.061787   -1.765035    0.108193
H       -5.169203   -0.896799   -0.947283
C       -5.876430   -1.108034    1.086580
H       -6.600867   -0.286730    1.042225
H       -6.418038   -2.039779    0.894719
H       -5.485302   -1.153067    2.110065

39
Ni-E-t_096, G=-1168.454296 a.u.
C        4.147457   -2.020571    0.046830
C        2.793128   -2.058344   -0.184846
C        1.779488   -1.038779   -0.169432
C        4.967757   -0.915415    0.382837
C        2.037226    0.349891    0.122885
C        4.561611    0.385650    0.550543
C        3.254669    0.923051    0.429906
H        4.658886   -2.975903   -0.040855
H        2.395797   -3.040260   -0.428204
H        6.025316   -1.124314    0.520867
H        5.330045    1.109052    0.809252
N        0.866912    1.275821    0.094148
C        1.083838    2.338889   -0.944659
H        1.197425    1.866413   -1.922276
H        0.212305    2.991381   -0.957822
H        1.972011    2.942234   -0.727031
H        3.226278    1.991813    0.618589
C        0.680354    1.900802    1.447206
H       -0.186149    2.558933    1.407227
H        0.504492    1.114317    2.183694
H        1.555520    2.488601    1.745357
S        0.203861   -1.585956   -0.529383
Ni      -0.854721    0.372694   -0.363248
C       -3.009881    0.617344   -0.663709
C       -2.160742    1.783300   -0.336362
H       -3.394427    0.638324   -1.689494
H       -2.308018   -0.352367   -0.758757
H       -2.312185    2.227977    0.649410
H       -2.017284    2.523382   -1.125153
C       -4.071021    0.177375    0.356409
H       -3.625445    0.172046    1.360118
H       -4.849605    0.951288    0.364219
C       -4.700296   -1.187946    0.053474
H       -3.914434   -1.957673    0.047825
H       -5.126661   -1.173917   -0.959080
C       -5.786771   -1.574675    1.062026
H       -6.604410   -0.844522    1.063985
H       -6.214793   -2.552903    0.821187
H       -5.383539   -1.628232    2.080335

37
Ni-E-t_097, G=-1130.011018 a.u.
C        1.947042   -1.147863   -0.137088
C        2.238553    0.192727    0.166675
C        3.539016    0.588990    0.497053
C        4.575280   -0.341222    0.532884
C        4.300897   -1.679868    0.233846
C        3.009702   -2.074146   -0.095158
H        3.754338    1.628424    0.729173
H        5.581445   -0.023966    0.790446
H        5.098701   -2.417896    0.257514
H        2.796091   -3.113118   -0.328153
N        1.141058    1.194293    0.131516
C        1.449618    2.242400   -0.885757
H        0.637355    2.969981   -0.909180
H        2.388838    2.756266   -0.646643
H        1.542079    1.766685   -1.863783
C        0.989103    1.820958    1.477600
H        0.181118    2.552672    1.443909
H        0.746555    1.042018    2.202759
H        1.916063    2.320411    1.784904
S        0.316243   -1.666958   -0.559344
Ni      -0.587875    0.371167   -0.359182
C       -2.726961    0.689731   -0.678060
C       -1.845901    1.833484   -0.319641
H       -3.123543    0.752134   -1.698280
H       -2.069019   -0.296828   -0.795397
H       -2.018190    2.270293    0.667117
H       -1.699625    2.589800   -1.093436
C       -3.806003    0.273704    0.332293
H       -3.358482    0.238129    1.334540
H       -4.564296    1.068427    0.355943
C       -4.474474   -1.070009    0.017076
H       -3.709052   -1.858385   -0.000492
H       -4.904007   -1.033701   -0.994291
C       -5.567882   -1.442018    1.023831
H       -6.365381   -0.688851    1.041759
H       -6.025105   -2.405975    0.774862
H       -5.160620   -1.519126    2.039366

41
Ni-E-t_098, G=-1169.673983 a.u.
C        2.014506    0.966580   -0.227462
C        2.207521   -0.421070   -0.223280
C        3.494646   -0.922774   -0.452903
C        4.564766   -0.058249   -0.675884
C        4.364373    1.323446   -0.686422
C        3.087136    1.833624   -0.472986
H        3.674930   -1.992493   -0.460913
H        5.554444   -0.468627   -0.850040
H        5.193895    1.998289   -0.871687
H        2.913641    2.905133   -0.502579
N        1.071942   -1.349835   -0.002540
C        1.362980   -2.229606    1.176876
H        0.531003   -2.918439    1.318630
H        2.279273   -2.807573    1.019361
H        1.480632   -1.610069    2.067841
C        0.888538   -2.198070   -1.228140
H        0.065631   -2.892103   -1.059762
H        0.657521   -1.554789   -2.079250
H        1.797752   -2.767874   -1.446686
S        0.375653    1.650223    0.019787
C        0.516563    2.393585    1.699757
H        1.246776    3.204356    1.669727
H       -0.466762    2.803299    1.943352
H        0.807006    1.644661    2.438005
Ni      -0.634790   -0.381218    0.327712
C       -2.782842   -0.621935    0.731239
C       -1.884380   -1.795055    0.624636
H       -3.156090   -0.458990    1.748676
H       -2.121372    0.368294    0.618147
H       -2.028492   -2.437711   -0.245751
H       -1.687588   -2.349878    1.542861
C       -3.874990   -0.443290   -0.334540
H       -3.442159   -0.620305   -1.328093
H       -4.615773   -1.236693   -0.171058
C       -4.564957    0.925772   -0.297952
H       -3.816233    1.714806   -0.465135
H       -4.977704    1.097390    0.705849
C       -5.680922    1.053332   -1.339902
H       -6.463014    0.302994   -1.176637
H       -6.151395    2.040364   -1.291273
H       -5.293465    0.917611   -2.356550

31
Ni-E-t_099, G=-1171.173656 a.u.
C       -3.848688    2.131353   -0.201611
C       -4.854336    1.208838    0.196541
C       -4.704231   -0.122162    0.502282
C       -2.502228    1.943550   -0.381041
C       -3.513624   -0.895163    0.494546
C       -1.679629    0.768557   -0.227434
C       -2.237187   -0.508946    0.183827
H       -4.202257    3.141448   -0.393507
H       -5.861167    1.611861    0.265282
H       -5.599699   -0.666719    0.787965
H       -1.915895    2.803756   -0.693631
H       -3.638635   -1.938185    0.774858
O       -0.441572    0.885738   -0.465228
Cl      -1.003415   -1.797183    0.296400
Ni       0.801261   -0.585613   -0.316915
C        2.963389   -0.633019   -0.646831
C        2.221880   -1.848129   -0.248899
H        3.338093   -0.674168   -1.675636
H        2.168603    0.255806   -0.783265
H        2.384547   -2.224133    0.763153
H        2.092687   -2.633282   -0.995408
C        3.985341   -0.045268    0.337516
H        3.550328   -0.032610    1.345477
H        4.833072   -0.741971    0.371175
C        4.479444    1.355847   -0.042292
H        3.623559    2.046363   -0.074889
H        4.895203    1.330484   -1.058931
C        5.534253    1.892649    0.930441
H        6.417263    1.243751    0.955746
H        5.865159    2.893313    0.635274
H        5.138156    1.959013    1.950682

31
Ni-E-t_100, G=-810.807722 a.u.
C       -4.055358    1.798743   -0.139647
C       -4.915503    0.754179    0.301521
C       -4.591314   -0.546633    0.607757
C       -2.702032    1.797494   -0.375545
C       -3.312105   -1.159975    0.555766
C       -1.744374    0.734211   -0.246660
C       -2.134571   -0.586619    0.190386
H       -4.550787    2.749932   -0.318548
H       -5.961876    1.027049    0.407760
H       -5.400891   -1.195060    0.929563
H       -2.247558    2.725070   -0.713852
H       -3.251906   -2.208493    0.837722
O       -0.524557    0.945900   -0.519915
F       -1.032269   -1.437041    0.234998
Ni       0.701695   -0.547526   -0.325331
C        2.853256   -0.779883   -0.603859
C        2.012168   -1.910279   -0.178195
H        3.235295   -0.877083   -1.626127
H        2.114131    0.166439   -0.791761
H        2.108958   -2.253595    0.854024
H        1.819059   -2.708424   -0.897118
C        3.890589   -0.214912    0.376008
H        3.443682   -0.147249    1.376397
H        4.697304   -0.956726    0.442786
C        4.467013    1.144048   -0.039830
H        3.651950    1.880230   -0.104028
H        4.892241    1.064117   -1.049665
C        5.539126    1.650412    0.930272
H        6.384000    0.954404    0.986323
H        5.928710    2.621580    0.609562
H        5.135755    1.770002    1.942748

35
Ni-E-t_101, G=-826.078462 a.u.
C        3.854557   -2.160800   -0.090706
C        4.793142   -1.163937    0.272242
C        4.548950    0.170171    0.500068
C        2.501034   -2.053149   -0.301773
C        3.323895    0.880990    0.433169
C        1.625596   -0.921885   -0.223951
C        2.065132    0.426695    0.124545
H        4.264742   -3.159165   -0.222242
H        5.821804   -1.495665    0.381921
H        5.406740    0.779705    0.770803
H        1.965024   -2.957534   -0.577349
H        3.415828    1.936509    0.662642
O        0.979739    1.290503    0.112484
O        0.392453   -1.101835   -0.473428
C        1.157104    2.699141    0.418943
H        1.536276    2.808163    1.437892
H        1.836155    3.150165   -0.308662
H        0.168157    3.139893    0.335515
Ni      -0.733610    0.447243   -0.358403
C       -2.888959    0.611175   -0.669841
C       -2.072180    1.792894   -0.314638
H       -3.265243    0.637752   -1.698426
H       -2.147416   -0.328491   -0.776781
H       -2.222851    2.209500    0.684322
H       -1.927596    2.550308   -1.087848
C       -3.939661    0.114613    0.333963
H       -3.503576    0.113213    1.341615
H       -4.747438    0.858110    0.343187
C       -4.511110   -1.269943    0.004557
H       -3.694836   -2.007390   -0.003679
H       -4.927448   -1.257939   -1.012106
C       -5.591369   -1.713241    0.996335
H       -6.437361   -1.016221    0.999410
H       -5.977511   -2.704042    0.737165
H       -5.196683   -1.765354    2.017980

33
Ni-E-t_102, G=-1053.534014 a.u.
C        3.942266   -2.240744    0.057896
C        2.611228   -2.357917   -0.220663
C        1.772716   -1.191361   -0.190051
C        2.410159    0.113641    0.150145
C        3.816074    0.169373    0.433597
C        4.554917   -0.974921    0.387989
H        4.572769   -3.125014    0.032652
H        2.149746   -3.307467   -0.469118
H        4.281131    1.117059    0.685624
H        5.618633   -0.948221    0.600684
O        0.532196   -1.256389   -0.441283
C        1.904069    3.009450    0.544588
H        2.980560    3.070270    0.365350
H        1.390657    3.759867   -0.064191
H        1.699227    3.228030    1.599705
P        1.247101    1.356458    0.127995
Ni      -0.575039    0.369931   -0.383778
C       -2.772886    0.539921   -0.729876
C       -1.901496    1.715007   -0.412548
H       -3.181303    0.595286   -1.745421
H       -2.110037   -0.417772   -0.838455
H       -2.049617    2.183242    0.562784
H       -1.732698    2.439736   -1.211021
C       -3.834509    0.154825    0.314486
H       -3.364654    0.106216    1.306209
H       -4.565839    0.972286    0.355138
C       -4.547833   -1.167287    0.006556
H       -3.806741   -1.979144   -0.035028
H       -5.000324   -1.110312   -0.992916
C       -5.626256   -1.509912    1.039412
H       -6.400719   -0.735105    1.076705
H       -6.115445   -2.457601    0.793562
H       -5.199051   -1.605661    2.044672

39
Ni-E-t_103, G=-1132.137149 a.u.
C       -3.602566    2.671970   -0.128960
C       -2.273609    2.407904   -0.319970
C       -1.539111    1.164904   -0.226947
C       -4.665220    1.789950    0.221903
C       -2.137284   -0.122367    0.113152
C       -4.597903    0.439792    0.454471
C       -3.451436   -0.403507    0.400869
H       -3.894670    3.710611   -0.264790
H       -1.631581    3.243484   -0.586937
H       -5.645128    2.251293    0.314442
H       -5.528156   -0.059535    0.712236
O       -0.291311    1.233722   -0.463518
C       -1.473032   -2.763448   -1.035601
H       -1.535703   -2.351257   -2.046392
H       -0.760254   -3.594099   -1.045678
H       -2.454605   -3.146406   -0.737863
H       -3.672929   -1.445328    0.629447
C       -0.965049   -2.253743    1.791710
H       -0.241986   -3.074021    1.841197
H       -0.707459   -1.520888    2.561176
H       -1.964373   -2.654074    1.991478
P       -0.857984   -1.476000    0.127019
Ni       0.866734   -0.314438   -0.395724
C        3.074193   -0.371770   -0.743987
C        2.256026   -1.590399   -0.415259
H        3.489233   -0.416964   -1.757273
H        2.372192    0.550802   -0.849372
H        2.460337   -2.048089    0.555563
H        2.159290   -2.334814   -1.208113
C        4.125540    0.056202    0.292442
H        3.658778    0.087716    1.286633
H        4.891121   -0.729591    0.333258
C        4.784411    1.405915   -0.016819
H        4.010514    2.186723   -0.058074
H        5.236549    1.367250   -1.017494
C        5.850387    1.795576    1.012345
H        6.656137    1.053154    1.049403
H        6.300308    2.762559    0.765384
H        5.422013    1.874076    2.018820

29
Ni-E-t_104, G=-1070.482567 a.u.
C       -1.943093    0.924501   -0.208773
C       -2.425008   -0.436728    0.229759
C       -3.806278   -0.620417    0.533029
C       -4.658321    0.442450    0.419189
C       -4.202783    1.756792   -0.001799
C       -2.901475    2.002223   -0.306236
H       -4.157778   -1.597362    0.848252
H       -5.711929    0.313540    0.647768
H       -4.936227    2.554591   -0.070113
H       -2.541546    2.975166   -0.622621
O       -0.730850    1.077044   -0.473559
S       -1.275566   -1.649504    0.329525
Ni       0.463957   -0.481299   -0.309900
C        2.651840   -0.659614   -0.661911
C        1.805435   -1.810664   -0.235447
H        3.039703   -0.783274   -1.679413
H        1.959203    0.277358   -0.834321
H        1.946704   -2.184341    0.780994
H        1.617716   -2.601552   -0.963883
C        3.718994   -0.161032    0.326599
H        3.267426   -0.050479    1.321592
H        4.475141   -0.951857    0.413067
C        4.385555    1.152687   -0.098903
H        3.619737    1.937923   -0.185063
H        4.818025    1.031367   -1.101436
C        5.474983    1.604160    0.879121
H        6.272971    0.856831    0.956594
H        5.929827    2.543591    0.550009
H        5.066991    1.764459    1.884082

31
Ni-E-t_105, G=-1109.428236 a.u.
C       -3.895550    2.090976   -0.184939
C       -4.869829    1.169545    0.228701
C       -4.669073   -0.167902    0.538888
C       -2.538778    1.910565   -0.382115
C       -3.485093   -0.918070    0.520229
C       -1.706954    0.761279   -0.234132
C       -2.172429   -0.566783    0.192924
H       -4.257418    3.098710   -0.380872
H       -5.886427    1.545191    0.314171
H       -5.554007   -0.724154    0.841992
H       -1.972820    2.779575   -0.709042
H       -3.602858   -1.960057    0.811140
O       -0.464073    0.913636   -0.497075
S       -0.945411   -1.800330    0.290622
Ni       0.723894   -0.573043   -0.326670
C        2.932561   -0.588837   -0.667562
C        2.154041   -1.807336   -0.254305
H        3.361896   -0.683226   -1.672498
H        2.195268    0.297158   -0.834142
H        2.366726   -2.185856    0.748007
H        2.084696   -2.608172   -0.992551
C        3.962149   -0.053178    0.337731
H        3.490598    0.012397    1.327630
H        4.766898   -0.796022    0.425730
C        4.556957    1.307926   -0.042786
H        3.746100    2.045977   -0.126427
H        5.013083    1.238978   -1.040737
C        5.600081    1.807492    0.962337
H        6.440737    1.107361    1.042456
H        6.004778    2.781663    0.665787
H        5.164375    1.917820    1.962927

35
Ni-E-t_106, G=-1149.069001 a.u.
C       -3.696252    2.383725   -0.388002
C       -4.698649    1.583673    0.229933
C       -4.568679    0.316258    0.740671
C       -2.373262    2.111350   -0.612958
C       -3.405960   -0.501476    0.773522
C       -1.582578    0.942502   -0.299994
C       -2.135158   -0.260545    0.309362
H       -4.032756    3.360485   -0.727196
H       -5.683011    2.038715    0.302705
H       -5.456667   -0.129309    1.180590
H       -1.781668    2.880609   -1.102716
H       -3.555163   -1.470641    1.246023
O       -0.348749    0.996074   -0.589383
S       -0.910654   -1.584761    0.555564
C       -1.395366   -2.781804   -0.761548
H       -1.395515   -2.304780   -1.742162
H       -0.651130   -3.580645   -0.731218
H       -2.379104   -3.191912   -0.525172
Ni       0.824937   -0.494828   -0.237827
C        3.006580   -0.589837   -0.543523
C        2.228598   -1.747685   -0.017288
H        3.416122   -0.776053   -1.542738
H        2.255649    0.283559   -0.804047
H        2.399994   -2.017117    1.026692
H        2.133483   -2.617164   -0.670908
C        4.029481    0.066878    0.396427
H        3.564285    0.229708    1.377846
H        4.840457   -0.656487    0.551825
C        4.604416    1.384543   -0.137110
H        3.784966    2.102269   -0.291150
H        5.052433    1.210770   -1.125226
C        5.651000    1.995613    0.800123
H        6.499824    1.316906    0.943174
H        6.040600    2.934486    0.393957
H        5.224410    2.210188    1.787223

29
Ni-E-t_107, G=-1132.727286 a.u.
C       -2.291968    0.756622   -0.061945
C       -2.193984   -0.627390    0.196555
C       -3.411706   -1.254926    0.560083
C       -4.598629   -0.538676    0.647918
C       -4.641386    0.836478    0.380245
C       -3.466307    1.494199    0.019064
H       -3.377540   -2.320371    0.767199
H       -5.510207   -1.059485    0.930215
H       -5.572614    1.389628    0.450793
H       -3.459383    2.558295   -0.196037
O       -1.075817   -1.320588    0.117013
Cl      -0.765094    1.574066   -0.524315
Ni       0.465524   -0.451569   -0.354974
C        2.616924   -0.803576   -0.651360
C        1.660326   -1.892351   -0.292371
H        3.028833   -0.911566   -1.661692
H        2.007995    0.197685   -0.789233
H        1.739838   -2.311754    0.711393
H        1.430372   -2.635364   -1.055851
C        3.699077   -0.447389    0.377311
H        3.233971   -0.365277    1.368542
H        4.397655   -1.293318    0.429781
C        4.469233    0.838896    0.055074
H        3.763369    1.681048    0.006928
H        4.915824    0.754713   -0.945828
C        5.564621    1.150517    1.079979
H        6.305557    0.343203    1.126023
H        6.094275    2.075133    0.825821
H        5.143317    1.272524    2.085157

29
Ni-E-t_108, G=-772.360407 a.u.
C       -2.137681    0.806244   -0.199533
C       -2.234236   -0.525483    0.230887
C       -3.526385   -0.933295    0.625346
C       -4.599739   -0.044266    0.574603
C       -4.439968    1.275047    0.134751
C       -3.172333    1.714181   -0.264391
H       -3.654558   -1.956022    0.966995
H       -5.582940   -0.388564    0.885132
H       -5.284608    1.955651    0.100629
H       -2.991489    2.725859   -0.614127
O       -1.179465   -1.329244    0.258549
F       -0.842282    1.197732   -0.590574
Ni       0.348535   -0.503692   -0.308589
C        2.517377   -0.767439   -0.612881
C        1.611551   -1.862115   -0.133694
H        2.926320   -0.960158   -1.611801
H        1.865591    0.180668   -0.836726
H        1.735105   -2.183499    0.901787
H        1.419948   -2.688783   -0.818389
C        3.594533   -0.272164    0.361822
H        3.135130   -0.107957    1.345594
H        4.324468   -1.082817    0.490297
C        4.312927    1.002585   -0.096772
H        3.575030    1.808692   -0.221588
H        4.754519    0.834366   -1.089242
C        5.403624    1.456730    0.878747
H        6.175157    0.686297    0.997250
H        5.895654    2.369982    0.526707
H        4.985928    1.663883    1.871434

33
Ni-E-t_109, G=-787.612797 a.u.
C        2.708863   -2.104557   -0.255318
C        1.774963   -1.051497   -0.218739
C        2.275919    0.217389    0.159201
C        3.600957    0.458464    0.482720
C        4.503593   -0.613936    0.435124
C        4.048703   -1.881722    0.067513
H        2.353417   -3.089890   -0.542308
H        3.943994    1.447967    0.767344
H        5.547185   -0.448361    0.684313
H        4.748186   -2.713281    0.030400
O        0.494824   -1.189574   -0.512079
O        1.256938    1.200824    0.165981
C        1.598242    2.548441    0.493763
H        0.677762    3.124564    0.426183
H        2.000284    2.595368    1.511491
H        2.338156    2.930449   -0.217780
Ni      -0.430356    0.435673   -0.348770
C       -2.577368    0.678284   -0.681004
C       -1.725527    1.837524   -0.290287
H       -2.971782    0.754586   -1.701118
H       -1.886119   -0.277877   -0.817592
H       -1.905961    2.245182    0.707889
H       -1.587157    2.614220   -1.045740
C       -3.648429    0.207852    0.313255
H       -3.205730    0.163203    1.317198
H       -4.428777    0.980374    0.349280
C       -4.275966   -1.146852   -0.037144
H       -3.487675   -1.912150   -0.070174
H       -4.701938   -1.098995   -1.049454
C       -5.362182   -1.574412    0.955238
H       -6.181463   -0.845586    0.986509
H       -5.789660   -2.545123    0.681209
H       -4.957462   -1.663370    1.970757

37
Ni-E-t_110, G=-1093.676724 a.u.
C       -3.789980    2.478451    0.028993
C       -2.434571    2.512279   -0.264180
C       -1.654249    1.327786   -0.216122
C       -2.326250    0.120710    0.143151
C       -3.698411    0.106982    0.436325
C       -4.439654    1.281976    0.381937
H       -4.363456    3.401983   -0.015833
H       -1.939283    3.439901   -0.536170
H       -4.187338   -0.827660    0.708086
H       -5.501755    1.276597    0.607965
O       -0.367988    1.345812   -0.491784
C       -1.286839   -2.094231    1.816069
H       -2.309673   -2.413690    2.044415
H       -0.625124   -2.965896    1.843624
H       -0.960087   -1.381381    2.577940
C       -1.865175   -2.585917   -0.974682
H       -2.872253   -2.892953   -0.671496
H       -1.907778   -2.185595   -1.991192
H       -1.207113   -3.460768   -0.968762
P       -1.199566   -1.289745    0.157703
Ni       0.601059   -0.272887   -0.399428
C        2.826654   -0.468821   -0.765978
C        1.922599   -1.631079   -0.413232
H        3.255691   -0.568113   -1.770779
H        2.198468    0.490775   -0.888873
H        2.135166   -2.094871    0.554548
H        1.809560   -2.385932   -1.195821
C        3.904210   -0.108458    0.267653
H        3.433556   -0.026609    1.257266
H        4.612356   -0.946488    0.329368
C        4.662963    1.186020   -0.048970
H        3.947448    2.018586   -0.108219
H        5.121274    1.103592   -1.044897
C        5.744588    1.514699    0.985432
H        6.493941    0.715588    1.044043
H        6.267505    2.444060    0.733418
H        5.311314    1.637019    1.985736

31
Ni-E-t_111, G=-1109.421195 a.u.
C       -4.412297    1.399730    0.168991
C       -5.043156    0.208941    0.507020
C       -4.437881   -1.047113    0.640587
C       -3.063891    1.645086   -0.114409
C       -3.111105   -1.407002    0.476148
C       -1.946221    0.799078   -0.149190
C       -1.960330   -0.644676    0.128025
H       -5.053367    2.277551    0.113889
H       -6.114425    0.254439    0.686388
H       -5.103515   -1.863945    0.913496
H       -2.832069    2.680614   -0.352742
H       -2.867740   -2.454989    0.633444
O       -0.859207   -1.304382    0.059272
S       -0.409063    1.490500   -0.550868
Ni       0.732030   -0.455546   -0.381107
C        2.867589   -0.825952   -0.632811
C        1.938566   -1.931066   -0.300227
H        3.293181   -0.900972   -1.640342
H        2.233597    0.183494   -0.774985
H        2.007200   -2.353903    0.703125
H        1.733999   -2.670945   -1.074096
C        3.922277   -0.434711    0.411568
H        3.443138   -0.386779    1.398316
H        4.658053   -1.248954    0.460522
C        4.637097    0.889585    0.116711
H        3.894650    1.699137    0.072608
H        5.098331    0.839947   -0.880013
C        5.706435    1.234514    1.158360
H        6.482177    0.460178    1.202695
H        6.197481    2.185406    0.923717
H        5.268639    1.323588    2.160063

33
Ni-E-t_112, G=-1110.612774 a.u.
C       -2.335515   -0.019981    0.340216
C       -1.714389    1.091455   -0.291722
C       -2.541400    2.219684   -0.528967
C       -3.874668    2.220948   -0.142736
C       -4.457009    1.114216    0.497471
C       -3.673724   -0.008940    0.745769
H       -2.094515    3.081386   -1.016228
H       -4.479354    3.104340   -0.335564
H       -5.498715    1.135693    0.802475
H       -4.093610   -0.875501    1.251875
O       -0.447214    1.078221   -0.633557
S       -1.261062   -1.426703    0.633453
C       -1.760046   -2.588106   -0.708096
H       -1.063121   -3.429570   -0.690911
H       -2.772515   -2.943052   -0.502367
H       -1.725294   -2.086061   -1.675982
Ni       0.533409   -0.471091   -0.204387
C        2.715790   -0.695165   -0.540605
C        1.878293   -1.790398    0.052335
H        3.124286   -0.958423   -1.523779
H        2.024255    0.199273   -0.839317
H        2.083443   -2.028149    1.098808
H        1.763134   -2.689260   -0.558522
C        3.782741   -0.063871    0.365841
H        3.328582    0.171711    1.337763
H        4.553299   -0.823147    0.557815
C        4.432200    1.195755   -0.219843
H        3.653979    1.949253   -0.407117
H        4.870958    0.956368   -1.199079
C        5.510513    1.790364    0.691907
H        6.320001    1.071957    0.870843
H        5.954083    2.688913    0.248940
H        5.093629    2.070536    1.666977

33
Ni-E-t_113, G=-1172.361899 a.u.
C        4.480082   -0.172654    0.926013
C        3.449546    0.755654    0.756321
C        2.243940    0.350206    0.184087
C        2.095305   -0.986295   -0.197314
C        3.113550   -1.915928   -0.032332
C        4.319604   -1.500324    0.534170
H        5.412889    0.155547    1.372686
H        3.597321    1.779543    1.075841
H        2.963006   -2.944653   -0.341743
H        5.123141   -2.216465    0.668617
O        1.169113    1.220252   -0.028730
C        1.426033    2.643421    0.131931
H        0.541548    3.153490   -0.237403
H        1.584018    2.872317    1.188273
H        2.297213    2.918297   -0.466005
Cl       0.558351   -1.513136   -0.911850
Ni      -0.590619    0.482408   -0.454164
C       -2.751796    0.816952   -0.503060
C       -1.811832    1.890036   -0.119206
H       -3.239892    0.998511   -1.467197
H       -2.097570   -0.139495   -0.821343
H       -1.793326    2.192430    0.929650
H       -1.671933    2.711714   -0.823954
C       -3.708819    0.261419    0.561495
H       -3.158511    0.107461    1.498839
H       -4.451276    1.045586    0.758868
C       -4.418055   -1.032942    0.144248
H       -3.666390   -1.812625   -0.050846
H       -4.946772   -0.867812   -0.804439
C       -5.406606   -1.529967    1.203826
H       -6.191912   -0.788959    1.391877
H       -5.892869   -2.455092    0.879523
H       -4.901921   -1.733395    2.155561

33
Ni-E-t_114, G=-811.997695 a.u.
C        4.564416   -0.442818    0.458735
C        3.601408    0.573516    0.481966
C        2.285168    0.259128    0.155247
C        1.978289   -1.055700   -0.182123
C        2.905840   -2.073792   -0.212812
C        4.227324   -1.752036    0.116583
H        5.589842   -0.196492    0.713501
H        3.887663    1.582876    0.751108
H        2.602163   -3.078869   -0.484956
H        4.985234   -2.527690    0.103269
O        1.219424    1.162945    0.134810
F        0.647994   -1.317169   -0.501364
C        1.503239    2.550300    0.457229
H        0.557421    3.078358    0.373815
H        1.885496    2.613157    1.478587
H        2.225615    2.947179   -0.259670
Ni      -0.498115    0.399660   -0.357604
C       -2.645599    0.663166   -0.671488
C       -1.761337    1.792251   -0.295975
H       -3.018475    0.734616   -1.699195
H       -1.956803   -0.305420   -0.796394
H       -1.870501    2.194874    0.713587
H       -1.552874    2.547760   -1.055918
C       -3.722291    0.213810    0.327258
H       -3.286517    0.169566    1.333935
H       -4.483458    1.004530    0.349020
C       -4.375027   -1.128127   -0.027172
H       -3.603769   -1.912875   -0.047576
H       -4.788482   -1.073708   -1.043463
C       -5.480488   -1.522935    0.957217
H       -6.284144   -0.777864    0.970634
H       -5.923085   -2.484726    0.680566
H       -5.091088   -1.615377    1.977858

41
Ni-E-t_115, G=-1133.317346 a.u.
C        3.479707   -1.293514   -0.508232
C        2.249087   -0.710864   -0.204804
C        2.123730    0.681981   -0.068383
C        3.263738    1.479146   -0.241243
C        4.499540    0.911040   -0.543312
C        4.598493   -0.473079   -0.675396
H        3.593355   -2.363636   -0.619013
H        3.182614    2.557890   -0.138213
H        5.373636    1.540334   -0.674474
H        5.553507   -0.932097   -0.911616
C        0.118046    2.613939   -0.976669
H       -0.845283    3.089286   -0.765850
H        0.891946    3.387431   -1.007169
H        0.060304    2.128903   -1.955082
C        1.237641   -2.925632   -0.129485
H        0.258506   -3.350541    0.062444
H        1.570371   -3.186304   -1.137157
H        1.952800   -3.275005    0.619098
C        0.682188    2.346087    1.865731
H        1.442953    3.123190    1.741012
H       -0.269597    2.822657    2.121478
H        0.974869    1.689765    2.690028
O        1.086116   -1.486256   -0.022711
P        0.475322    1.357351    0.323786
Ni      -0.648091   -0.609658    0.366898
C       -2.779820   -0.957623    0.689909
C       -1.883554   -2.093396    0.470120
H       -3.152224   -0.881659    1.717317
H       -2.093276    0.067652    0.691848
H       -1.962383   -2.617065   -0.484211
H       -1.655102   -2.733570    1.323126
C       -3.848914   -0.635167   -0.363020
H       -3.409071   -0.726333   -1.364766
H       -4.614056   -1.418587   -0.285904
C       -4.502410    0.741963   -0.194904
H       -3.731318    1.523084   -0.277321
H       -4.919397    0.824898    0.818207
C       -5.604933    1.002053   -1.226424
H       -6.407877    0.260882   -1.142398
H       -6.049952    1.991773   -1.083660
H       -5.212769    0.955655   -2.249277

35
Ni-E-t_116, G=-1149.040152 a.u.
C        4.287726   -1.787264    0.097646
C        5.073098   -0.616302    0.127461
C        4.612165    0.682001    0.138275
C        2.915449   -1.917169    0.029011
C        3.280119    1.152227    0.151004
C        1.861434   -0.956177   -0.019976
C        2.079540    0.466849    0.119856
H        4.837808   -2.724846    0.111919
H        6.150482   -0.755339    0.144374
H        5.365639    1.464772    0.152401
H        2.551270   -2.940424   -0.009987
H        3.209790    2.232530    0.181567
O        0.900564    1.196832    0.199991
C        0.948783    2.595667    0.609761
H        1.558330    2.688658    1.510879
H        1.341509    3.209137   -0.204457
H       -0.078961    2.870083    0.822260
S        0.285409   -1.585752   -0.238114
Ni      -0.828144    0.364296   -0.283072
C       -2.937157    0.661547   -0.753857
C       -2.078068    1.816482   -0.456102
H       -3.225067    0.589657   -1.808334
H       -2.249130   -0.342176   -0.698178
H       -2.262123    2.330901    0.489836
H       -1.810722    2.479358   -1.280276
C       -4.087305    0.325498    0.206693
H       -3.730609    0.414445    1.241156
H       -4.850958    1.102342    0.069874
C       -4.708334   -1.058222   -0.020753
H       -3.937647   -1.830454    0.119663
H       -5.041749   -1.139251   -1.064490
C       -5.886933   -1.336082    0.917713
H       -6.689576   -0.603396    0.774548
H       -6.306896   -2.329959    0.734059
H       -5.577524   -1.293277    1.968703

33
Ni-E-t_117, G=-1110.592694 a.u.
C        4.612123   -0.125327    0.570192
C        3.550392    0.782746    0.513364
C        2.281307    0.324686    0.168363
C        2.021694   -1.025541   -0.126519
C        3.110765   -1.910750   -0.060544
C        4.388095   -1.471183    0.282183
H        5.602888    0.228800    0.838794
H        3.732462    1.826702    0.738963
H        2.933205   -2.958274   -0.285366
H        5.208351   -2.182642    0.323905
O        1.168638    1.191507    0.092988
C        1.392452    2.584721    0.356324
H        0.432695    3.077514    0.232359
H        1.755942    2.718344    1.380135
H        2.118898    2.986930   -0.356763
S        0.403302   -1.584449   -0.560286
Ni      -0.556792    0.432464   -0.375472
C       -2.680850    0.772562   -0.653458
C       -1.800250    1.909131   -0.313399
H       -3.088660    0.822129   -1.669557
H       -2.007087   -0.223539   -0.788802
H       -1.921604    2.336044    0.684644
H       -1.633235    2.655642   -1.091900
C       -3.731633    0.333291    0.375411
H       -3.267884    0.315238    1.370323
H       -4.508443    1.109687    0.404400
C       -4.371163   -1.028091    0.076327
H       -3.587180   -1.797767    0.054021
H       -4.814740   -1.008421   -0.929372
C       -5.441738   -1.418946    1.100209
H       -6.256901   -0.685168    1.123849
H       -5.878456   -2.395175    0.863076
H       -5.019172   -1.479729    2.110470

37
Ni-E-t_118, G=-1150.254568 a.u.
C       -4.349676    0.181061   -1.250766
C       -3.336572    1.047608   -0.828593
C       -2.171518    0.515139   -0.280855
C       -2.014265   -0.874549   -0.160164
C       -3.030620   -1.726693   -0.600625
C       -4.204903   -1.200498   -1.138769
H       -5.253947    0.601991   -1.678919
H       -3.470816    2.115935   -0.941610
H       -2.892182   -2.801000   -0.524927
H       -4.992065   -1.865566   -1.477843
O       -1.113858    1.319235    0.166853
C       -1.339740    2.751815    0.229534
H       -0.476926    3.171295    0.738206
H       -1.421260    3.160393   -0.780710
H       -2.247424    2.947174    0.804656
S       -0.493313   -1.555504    0.500762
C       -0.918839   -1.807115    2.277037
H       -0.016984   -2.183626    2.766038
H       -1.237474   -0.871917    2.739791
H       -1.708943   -2.557211    2.344665
Ni       0.626817    0.465368    0.450211
C        2.787352    0.783882    0.548284
C        1.863020    1.918946    0.388340
H        3.285080    0.763428    1.524301
H        2.117832   -0.218690    0.681673
H        1.843314    2.419546   -0.581438
H        1.739083    2.589821    1.240131
C        3.726751    0.424739   -0.611614
H        3.167701    0.464885   -1.555565
H        4.484335    1.217646   -0.662632
C        4.412079   -0.938948   -0.460345
H        3.646089   -1.727359   -0.411327
H        4.951258   -0.970001    0.496495
C        5.382785   -1.240948   -1.606481
H        6.181340   -0.491953   -1.657424
H        5.852952   -2.220095   -1.472538
H        4.866901   -1.247467   -2.573850

37
Ni-E-t_119, G=-1478.430630 a.u.
C        4.698882   -0.538686    0.512168
C        3.695270    0.427412    0.465864
C        2.367300    0.079049    0.164514
C        2.105547   -1.272202   -0.084282
C        3.084256   -2.257889   -0.045631
C        4.393205   -1.877130    0.257044
H        5.717595   -0.247327    0.746856
H        3.947274    1.465175    0.666312
H        2.835664   -3.294435   -0.245652
H        5.171326   -2.633139    0.291864
P        1.019436    1.322050    0.093523
C        1.569558    2.587283   -1.122700
H        0.828675    3.391519   -1.165165
H        2.537498    3.012866   -0.839856
H        1.652858    2.135881   -2.115091
C        1.043689    2.179523    1.720373
H        0.295401    2.977991    1.717167
H        0.796391    1.471787    2.516273
H        2.026322    2.617305    1.922342
Cl       0.438561   -1.804788   -0.477579
Ni      -0.773747    0.204200   -0.403325
C       -2.953763    0.504253   -0.724283
C       -2.005397    1.626534   -0.420330
H       -3.364286    0.579022   -1.737433
H       -2.356130   -0.495159   -0.822209
H       -2.128908    2.107335    0.552264
H       -1.818657    2.341119   -1.223640
C       -4.035464    0.204951    0.326451
H       -3.567353    0.138648    1.317987
H       -4.711711    1.069020    0.357946
C       -4.836916   -1.070383    0.038944
H       -4.152132   -1.931177    0.009400
H       -5.285697   -0.998598   -0.961253
C       -5.934620   -1.325685    1.076804
H       -6.655689   -0.500545    1.102274
H       -6.486133   -2.242364    0.845604
H       -5.513740   -1.434051    2.083480

39
Ni-E-t_120, G=-1455.101592 a.u.
C        4.144010   -2.264526    0.051588
C        2.788342   -2.247019   -0.175184
C        1.835389   -1.169607   -0.159441
C        5.023040   -1.198122    0.375875
C        2.175992    0.206228    0.123101
C        4.698520    0.126446    0.538309
C        3.418363    0.731168    0.420130
H        4.612331   -3.242461   -0.029813
H        2.346083   -3.212023   -0.408752
H        6.067747   -1.467486    0.508823
H        5.510816    0.804239    0.787358
C        1.246222    2.695978   -1.132317
H        1.345354    2.255444   -2.128331
H        0.462190    3.458528   -1.170196
H        2.189509    3.175568   -0.852517
H        3.440874    1.804565    0.599809
C        0.767276    2.238227    1.712602
H       -0.025339    2.992622    1.728739
H        0.565019    1.510483    2.503418
H        1.724631    2.730840    1.909710
S        0.222821   -1.648758   -0.510326
P        0.736270    1.399324    0.072829
Ni      -0.992696    0.242972   -0.408641
C       -3.175192    0.456623   -0.703773
C       -2.298756    1.631112   -0.404186
H       -3.599998    0.502925   -1.712699
H       -2.517838   -0.514613   -0.814594
H       -2.449255    2.101457    0.569614
H       -2.167729    2.357943   -1.207357
C       -4.222904    0.077842    0.355178
H       -3.740643    0.042270    1.341550
H       -4.958892    0.891299    0.397117
C       -4.935081   -1.250674    0.073840
H       -4.191410   -2.060213    0.033095
H       -5.400360   -1.208700   -0.920651
C       -5.999177   -1.586228    1.123774
H       -6.776402   -0.814052    1.161879
H       -6.487813   -2.539126    0.896742
H       -5.558840   -1.667159    2.124826

37
Ni-E-t_121, G=-1416.657148 a.u.
C        4.680750   -0.648285    0.521719
C        3.709041    0.347942    0.487756
C        2.378731    0.036744    0.169891
C        1.994556   -1.292842   -0.123016
C        2.993110   -2.287349   -0.083516
C        4.309214   -1.967937    0.233075
H        5.710046   -0.404665    0.768306
H        3.988679    1.376221    0.710452
H        2.718836   -3.314423   -0.305397
H        5.057771   -2.756360    0.255902
P        1.048920    1.276984    0.101166
C        1.615047    2.571990   -1.086274
H        0.883227    3.385001   -1.121003
H        2.590613    2.977492   -0.797146
H        1.695189    2.130805   -2.083622
C        1.074904    2.149435    1.727602
H        0.337545    2.958138    1.723026
H        0.811331    1.440648    2.517512
H        2.064982    2.566769    1.940402
S        0.325136   -1.734643   -0.532205
Ni      -0.746598    0.239880   -0.408630
C       -2.923085    0.545500   -0.718244
C       -1.997871    1.683476   -0.391267
H       -3.355779    0.632753   -1.721945
H       -2.313114   -0.446536   -0.844224
H       -2.159208    2.148271    0.584608
H       -1.859379    2.425064   -1.180784
C       -3.989996    0.200227    0.331474
H       -3.509069    0.131866    1.316700
H       -4.696165    1.040258    0.386529
C       -4.753197   -1.097337    0.039820
H       -4.039842   -1.932047   -0.010303
H       -5.218397   -1.029398   -0.954000
C       -5.828056   -1.406451    1.087124
H       -6.575362   -0.604900    1.138346
H       -6.354393   -2.338517    0.853322
H       -5.387617   -1.514248    2.085900

41
Ni-E-t_122, G=-1456.321173 a.u.
C        4.715552   -0.415975    0.418862
C        3.705637    0.544380    0.457273
C        2.381438    0.203801    0.140850
C        2.093086   -1.124662   -0.221732
C        3.109079   -2.084158   -0.282695
C        4.416696   -1.729423    0.048609
H        5.734765   -0.138419    0.669101
H        3.954024    1.564570    0.737561
H        2.883269   -3.099357   -0.595121
H        5.203161   -2.476540    0.004991
P        1.022613    1.437236    0.155840
C        1.559979    2.787601   -0.973175
H        0.815004    3.588872   -0.957644
H        2.527747    3.197362   -0.666931
H        1.641001    2.405565   -1.994504
C        1.041249    2.197286    1.832126
H        0.290096    2.991708    1.876124
H        0.796642    1.444064    2.586030
H        2.022359    2.625513    2.060942
S        0.414536   -1.615919   -0.685124
C       -0.070530   -2.684794    0.732975
H       -0.032179   -2.131256    1.672458
H       -1.090511   -3.022620    0.534211
H        0.593531   -3.550232    0.771733
Ni      -0.751874    0.345935   -0.421281
C       -2.920624    0.707877   -0.737760
C       -1.969724    1.799903   -0.356644
H       -3.313643    0.837505   -1.752212
H       -2.328839   -0.297588   -0.880838
H       -2.105916    2.223736    0.640285
H       -1.773497    2.560747   -1.113543
C       -4.023196    0.358690    0.274817
H       -3.574869    0.242078    1.271146
H       -4.697903    1.222117    0.338020
C       -4.824614   -0.896869   -0.089478
H       -4.142970   -1.759048   -0.150994
H       -5.254374   -0.774118   -1.093007
C       -5.942447   -1.199178    0.913682
H       -6.660817   -0.373049    0.966237
H       -6.493307   -2.100860    0.627895
H       -5.541574   -1.357639    1.922059

31
Ni-E-t_123, G=-1494.136708 a.u.
C       -4.292926    1.798200    0.009782
C       -5.124274    0.709054    0.367831
C       -4.742098   -0.595897    0.578533
C       -2.934594    1.837109   -0.214195
C       -3.441662   -1.146200    0.486866
C       -1.920143    0.820535   -0.164843
C       -2.246603   -0.538797    0.170313
H       -4.801976    2.751572   -0.107358
H       -6.180412    0.935144    0.488235
H       -5.521110   -1.303014    0.849004
H       -2.539502    2.813801   -0.480008
H       -3.382999   -2.210607    0.699217
S       -0.337588    1.356587   -0.529953
Cl      -0.880248   -1.696860    0.193903
Ni       0.924992   -0.504978   -0.350938
C        3.079607   -0.728984   -0.623724
C        2.255064   -1.895948   -0.280895
H        3.469398   -0.758353   -1.647207
H        2.341862    0.228860   -0.756088
H        2.349464   -2.303574    0.726810
H        2.072757   -2.642513   -1.054386
C        4.107776   -0.225941    0.399893
H        3.650520   -0.219424    1.397854
H        4.915643   -0.968687    0.429790
C        4.685921    1.156345    0.073506
H        3.870359    1.894106    0.045654
H        5.121960    1.138364   -0.934762
C        5.746802    1.604271    1.083862
H        6.592220    0.907009    1.106868
H        6.138186    2.593489    0.826727
H        5.332266    1.661939    2.097244

35
Ni-E-t_124, G=-1472.031896 a.u.
C        4.182222   -2.038959   -0.159746
C        5.006583   -1.066788    0.461566
C        4.634661    0.182752    0.897555
C        2.839270   -1.994706   -0.455027
C        3.352969    0.784263    0.824449
C        1.845901   -0.976656   -0.244337
C        2.157550    0.317694    0.312053
H        4.683585   -2.962443   -0.438789
H        6.046942   -1.346847    0.605214
H        5.406052    0.794277    1.357612
H        2.441975   -2.887318   -0.930943
H        3.312051    1.783877    1.252796
S        0.257790   -1.418949   -0.707301
S        0.787212    1.513120    0.465358
C        1.237269    2.715437   -0.857861
H        1.290049    2.219874   -1.827897
H        0.447192    3.469080   -0.861801
H        2.188766    3.187649   -0.606210
Ni      -0.953183    0.428218   -0.275510
C       -3.121338    0.671001   -0.506838
C       -2.276143    1.797911   -0.046705
H       -3.545665    0.836853   -1.503327
H       -2.418414   -0.261473   -0.765453
H       -2.384722    2.104373    0.994652
H       -2.139906    2.632971   -0.735623
C       -4.140163    0.085082    0.482815
H       -3.653740   -0.059955    1.456479
H       -4.919517    0.843565    0.632405
C       -4.777534   -1.227811    0.012340
H       -3.990060   -1.981695   -0.134849
H       -5.244685   -1.072567   -0.969979
C       -5.821028   -1.763928    0.997640
H       -6.639802   -1.048474    1.136695
H       -6.255819   -2.701170    0.636196
H       -5.376520   -1.959172    1.980792

29
Ni-E-t_125, G=-1455.711283 a.u.
C       -3.354494    1.744155   -0.081547
C       -2.293439    0.843541   -0.089003
C       -2.410968   -0.515815    0.226259
C       -3.712258   -0.947384    0.566751
C       -4.791879   -0.072056    0.583218
C       -4.622529    1.278937    0.259699
H       -3.188856    2.785649   -0.337683
H       -3.853995   -1.994138    0.819298
H       -5.776306   -0.446139    0.850958
H       -5.464401    1.964259    0.271857
S       -1.080281   -1.681628    0.223837
Cl      -0.681583    1.485620   -0.534089
Ni       0.612840   -0.455194   -0.358562
C        2.808055   -0.681677   -0.667793
C        1.900824   -1.821703   -0.304864
H        3.241052   -0.793418   -1.669054
H        2.167140    0.280659   -0.822438
H        2.034199   -2.244572    0.692005
H        1.735674   -2.580989   -1.069598
C        3.865173   -0.285381    0.372530
H        3.382210   -0.199420    1.355044
H        4.585486   -1.111019    0.451264
C        4.607181    1.015302    0.042816
H        3.880632    1.837844   -0.030764
H        5.072568    0.927306   -0.949204
C        5.676974    1.372062    1.080055
H        6.437785    0.585281    1.151322
H        6.186826    2.306202    0.819866
H        5.236016    1.498538    2.076261

33
Ni-E-t_126, G=-1433.595234 a.u.
C       -2.271872    0.696330   -0.229762
C       -2.415949   -0.630541    0.224342
C       -3.725095   -1.075704    0.501446
C       -4.823144   -0.240192    0.328383
C       -4.660811    1.070426   -0.136639
C       -3.378926    1.532071   -0.422360
H       -3.864935   -2.094287    0.851903
H       -5.818672   -0.616887    0.549414
H       -5.520612    1.717138   -0.283895
H       -3.229583    2.540385   -0.799951
S       -0.632832    1.334649   -0.595670
S       -1.054630   -1.742169    0.452672
C       -0.275434    2.272431    0.947897
H       -0.344704    1.609230    1.811886
H        0.738157    2.672780    0.861428
H       -0.986550    3.096314    1.040063
Ni       0.612793   -0.574536   -0.309530
C        2.785260   -0.877384   -0.693936
C        1.888111   -1.970709   -0.201594
H        3.159337   -1.062420   -1.708041
H        2.147261    0.088952   -0.881354
H        2.065869   -2.317833    0.817526
H        1.677374   -2.783769   -0.896073
C        3.905661   -0.420822    0.251514
H        3.484066   -0.264506    1.253742
H        4.625323   -1.245531    0.344008
C        4.634532    0.847122   -0.209145
H        3.909976    1.670363   -0.296956
H        5.038468    0.687628   -1.218928
C        5.767400    1.263617    0.734771
H        6.526589    0.476030    0.813510
H        6.266167    2.173007    0.381606
H        5.389271    1.460876    1.745399

33
Ni-E-t_127, G=-1495.358450 a.u.
C       -3.271500    1.927015    0.070376
C       -2.218489    1.020499    0.033524
C       -2.428921   -0.361053   -0.022516
C       -3.747162   -0.833547   -0.062657
C       -4.816516    0.060883   -0.019728
C       -4.578561    1.434421    0.048145
H       -3.077657    2.993421    0.110549
H       -3.929026   -1.901790   -0.134504
H       -5.833289   -0.316827   -0.050177
H       -5.408391    2.133466    0.074048
S       -1.081877   -1.554776   -0.079643
C       -0.949644   -2.036884    1.696140
H       -1.880495   -2.527138    1.987731
H       -0.123765   -2.748124    1.767727
H       -0.759068   -1.166372    2.324944
Cl      -0.562523    1.678952    0.042661
Ni       0.689424   -0.266612   -0.404427
C        2.821371   -0.417509   -0.943610
C        1.940103   -1.612049   -0.845451
H        3.126222   -0.205699   -1.974485
H        2.170339    0.548888   -0.735472
H        2.128630   -2.298427   -0.017249
H        1.661355   -2.115865   -1.771525
C        3.983432   -0.303214    0.055997
H        3.615192   -0.525526    1.066497
H        4.704011   -1.092250   -0.194783
C        4.681493    1.062050    0.037859
H        3.952212    1.846713    0.289762
H        5.028140    1.278362   -0.981854
C        5.864832    1.132709    1.008322
H        6.627905    0.386889    0.757900
H        6.339280    2.118314    0.974282
H        5.544841    0.951410    2.041219

35
Ni-E-t_128, G=-764.306588 a.u.
C       -3.769273    0.650156    0.523794
C       -1.702263    2.060451    0.136436
C       -3.926748   -0.694314    0.497353
C       -1.743320   -0.313907    0.040405
H       -4.803915   -1.301573    0.660542
N       -2.681482   -1.261064    0.201503
N       -2.423203    0.871512    0.241624
C       -2.470208   -2.705943    0.088422
H       -2.734251   -3.189771    1.032267
H       -3.093502   -3.106068   -0.715430
H       -1.422016   -2.886189   -0.135618
H       -2.245619    2.991595    0.295062
H       -4.472588    1.446611    0.712552
N       -0.460033    1.962807   -0.138710
C        0.354945    3.168726   -0.266120
H        1.174567    3.121730    0.457204
H        0.789008    3.199584   -1.270086
H       -0.225012    4.082574   -0.095421
Ni       0.075045    0.019544   -0.343523
C        2.066964   -0.830287   -0.796707
C        0.851071   -1.680087   -0.593167
H        2.422628   -0.850717   -1.832658
H        1.758293    0.300539   -0.709202
H        0.857158   -2.304045    0.303295
H        0.478527   -2.207839   -1.472725
C        3.215476   -0.987111    0.212465
H        2.806489   -0.961969    1.231618
H        3.638886   -1.990096    0.072517
C        4.320733    0.065524    0.064976
H        3.889048    1.068134    0.206988
H        4.710265    0.041223   -0.962097
C        5.471790   -0.139307    1.055178
H        5.947792   -1.116153    0.911716
H        6.242064    0.627827    0.926830
H        5.118940   -0.088817    2.092168

31
Ni-E-t_129, G=-744.893590 a.u.
C        3.748238   -0.866648    0.462393
C        1.664155   -2.236882   -0.013568
C        3.898018    0.474314    0.513109
C        1.710548    0.131606    0.030218
H        4.772742    1.074917    0.712448
N        2.647635    1.059619    0.247525
N        2.396315   -1.075443    0.163946
C        2.437412    2.510416    0.219879
H        2.691709    2.934340    1.194557
H        3.070203    2.955896   -0.551824
H        1.391259    2.703922   -0.004524
O        0.468978   -2.156260   -0.275665
H        2.194106   -3.188697    0.089770
H        4.452764   -1.671725    0.605594
Ni      -0.101181   -0.175156   -0.375902
C       -2.124892    0.623405   -0.785123
C       -0.930840    1.497085   -0.533726
H       -2.483684    0.702778   -1.817178
H       -1.789162   -0.494780   -0.771371
H       -0.945835    2.066867    0.398187
H       -0.565936    2.079533   -1.381705
C       -3.272193    0.691565    0.236190
H       -2.858781    0.604324    1.250136
H       -3.715139    1.693360    0.165062
C       -4.355184   -0.372114    0.018016
H       -3.901696   -1.372017    0.087875
H       -4.749727   -0.283110   -1.003468
C       -5.505329   -0.260163    1.023951
H       -6.002414    0.714130    0.951496
H       -6.259550   -1.032592    0.843653
H       -5.146863   -0.377440    2.053553

31
Ni-E-t_130, G=-1067.855798 a.u.
C       -3.787949    0.513285    0.547554
C       -1.928609    2.116757    0.134458
C       -3.824993   -0.833827    0.528696
C       -1.676616   -0.280431    0.033652
H       -4.640920   -1.517925    0.706516
N       -2.535077   -1.292969    0.213485
N       -2.464224    0.858960    0.241976
C       -2.227945   -2.723031    0.121167
H       -2.309940   -3.179429    1.111358
H       -2.936857   -3.198340   -0.561053
H       -1.218178   -2.842735   -0.258283
H       -2.623310    2.935587    0.312048
H       -4.553381    1.249093    0.740758
S       -0.349456    2.370266   -0.237457
Ni       0.136737    0.063245   -0.379410
C        2.141183   -0.759912   -0.791076
C        0.952137   -1.635229   -0.569861
H        2.509533   -0.811660   -1.821560
H        1.801806    0.367138   -0.763568
H        0.955128   -2.223433    0.349779
H        0.589398   -2.189417   -1.437012
C        3.277220   -0.832416    0.242452
H        2.850949   -0.769180    1.252746
H        3.732409   -1.827551    0.157678
C        4.350992    0.246579    0.056651
H        3.886655    1.240505    0.140753
H        4.757763    0.181343   -0.961823
C        5.491029    0.127598    1.073247
H        5.999117   -0.839901    0.987883
H        6.238938    0.911073    0.915963
H        5.119933    0.221523    2.100739

34
Ni-E-t_131, G=-747.093639 a.u.
C        2.455516   -0.209373    0.198205
C        3.605139   -0.979369    0.346665
C        3.521752   -2.357388    0.121950
C        2.295713   -2.906735   -0.240822
C        1.185343   -2.064835   -0.369497
N        1.257669   -0.746244   -0.156066
H        4.400726   -2.984879    0.229446
H        4.542748   -0.512361    0.630838
H        2.186447   -3.969989   -0.424761
H        0.214513   -2.459296   -0.650800
C        2.421045    1.240178    0.404994
H        3.331261    1.769455    0.692375
N        1.305613    1.857710    0.239702
C        1.228599    3.303292    0.434821
H        0.884201    3.768300   -0.492994
H        0.492294    3.517177    1.214442
H        2.198697    3.723891    0.719315
Ni      -0.127075    0.698166   -0.264046
C       -2.268389    0.603528   -0.751700
C       -1.590111    1.884973   -0.431655
H       -2.564921    0.525640   -1.803392
H       -1.446969   -0.263021   -0.719896
H       -1.863522    2.359548    0.513018
H       -1.458204    2.596285   -1.248433
C       -3.360591    0.101613    0.204322
H       -3.012513    0.210544    1.240072
H       -4.220067    0.775051    0.092257
C       -3.799748   -1.344703   -0.054151
H       -2.932494   -2.013383    0.061433
H       -4.128589   -1.443688   -1.097814
C       -4.922531   -1.800243    0.883395
H       -5.815212   -1.175840    0.763344
H       -5.210980   -2.835715    0.676673
H       -4.612698   -1.742245    1.933529

32
Ni-E-t_132, G=-708.588614 a.u.
C       -2.669094    0.478712    0.275217
C       -3.975758    0.052317    0.571908
C       -3.947967   -1.348611    0.530135
C       -2.628022   -1.719610    0.210301
N       -1.860096   -0.623891    0.057238
H       -4.826458    0.686846    0.787616
H       -4.774481   -2.024556    0.707726
H       -2.215736   -2.713066    0.088397
C       -2.022625    1.733337    0.152481
H       -2.572355    2.667010    0.303504
N       -0.751220    1.747954   -0.146802
C       -0.052241    3.011678   -0.284980
H       -0.713809    3.870581   -0.104386
H        0.783233    3.065640    0.425071
H        0.368188    3.107075   -1.294528
Ni      -0.097862   -0.130335   -0.344842
C        1.923515   -0.869239   -0.799462
C        0.770637   -1.793933   -0.581185
H        2.288563   -0.872246   -1.833374
H        1.535787    0.245899   -0.723587
H        0.811037   -2.403669    0.323806
H        0.421131   -2.351766   -1.451106
C        3.080124   -0.927715    0.208519
H        2.665524   -0.935094    1.225457
H        3.590747   -1.891051    0.074429
C        4.093234    0.214994    0.069532
H        3.575797    1.175895    0.206750
H        4.491853    0.225165   -0.954998
C        5.251300    0.113334    1.067733
H        5.810068   -0.820745    0.932401
H        5.955918    0.943624    0.946493
H        4.885706    0.133827    2.101655

30
Ni-E-t_133, G=-727.672231 a.u.
C       -2.412850    0.855962    0.118067
C       -3.774449    0.841866    0.397064
C       -4.410002   -0.394360    0.564807
C       -3.652869   -1.554863    0.445284
C       -2.282495   -1.461463    0.162104
N       -1.671281   -0.283936    0.001313
H       -5.471780   -0.443274    0.783379
H       -4.322601    1.775272    0.480415
H       -4.102796   -2.534371    0.567096
H       -1.666988   -2.347545    0.062943
C       -1.628144    2.082774   -0.080810
H       -2.115457    3.063671   -0.010471
O       -0.421987    2.003336   -0.326638
Ni       0.174363    0.083942   -0.393770
C        2.183516   -0.716894   -0.759966
C        1.011511   -1.599198   -0.514382
H        2.550021   -0.773414   -1.790784
H        1.803877    0.408165   -0.754805
H        0.998880   -2.143626    0.432721
H        0.640964   -2.184221   -1.358301
C        3.322562   -0.721887    0.271389
H        2.895703   -0.664119    1.281527
H        3.818870   -1.698137    0.196990
C        4.348072    0.400144    0.067508
H        3.840884    1.373743    0.140139
H        4.754723    0.338905   -0.951232
C        5.494404    0.343146    1.082271
H        6.043997   -0.602264    1.007379
H        6.206879    1.156478    0.912921
H        5.121995    0.433863    2.109532

32
Ni-E-t_134, G=-728.823584 a.u.
C       -2.672189   -0.827369    0.418062
H       -3.619965   -1.279421    0.712886
N       -1.605629   -1.541771    0.253592
C       -1.662479   -2.987809    0.464691
H       -1.371098   -3.498052   -0.457668
H       -0.952248   -3.265576    1.248537
H       -2.667945   -3.309344    0.755256
C       -2.624044    0.587896    0.211897
C       -3.500481    1.636479    0.280933
O       -1.374280    1.065066   -0.160984
C       -2.767677    2.814271   -0.062957
H       -4.547335    1.576729    0.545703
C       -1.489969    2.425169   -0.322433
H       -3.148059    3.824654   -0.110623
H       -0.590718    2.944134   -0.616139
Ni      -0.054655   -0.563685   -0.263663
C        2.087529   -0.667605   -0.754978
C        1.278281   -1.872706   -0.417253
H        2.390023   -0.642833   -1.807577
H        1.368073    0.272002   -0.734113
H        1.496299   -2.359122    0.535730
H        1.066506   -2.576834   -1.223397
C        3.231741   -0.281864    0.194903
H        2.873750   -0.331875    1.231758
H        4.006376   -1.052971    0.094583
C        3.835051    1.099113   -0.088901
H        3.051227    1.865430    0.013873
H        4.172242    1.140637   -1.133672
C        5.003965    1.436802    0.842106
H        5.818393    0.711557    0.733409
H        5.409578    2.428241    0.617607
H        4.690499    1.433421    1.892699

34
Ni-E-t_135, G=-1033.682702 a.u.
C       -2.385981    0.715625    0.181144
C       -3.312823    1.754550    0.311850
C       -2.906992    3.072961    0.101452
C       -1.580123    3.323066   -0.235488
C       -0.704859    2.241093   -0.349943
N       -1.080597    0.969101   -0.150667
H       -3.618351    3.886974    0.199989
H       -4.339695    1.524399    0.575519
H       -1.216571    4.329724   -0.409152
H        0.335918    2.401589   -0.610937
C       -2.756600   -0.680533    0.388037
H       -3.784184   -0.914656    0.651981
C       -2.070624   -3.536100    0.464001
H       -1.899326   -4.121494   -0.444954
H       -1.485612   -3.980387    1.275497
H       -3.132582   -3.565950    0.721810
P       -1.532633   -1.805622    0.192274
Ni       0.172571   -0.606311   -0.317863
C        2.347078   -0.682809   -0.791060
C        1.533121   -1.908844   -0.536205
H        2.687038   -0.617324   -1.830604
H        1.638258    0.256463   -0.754258
H        1.756083   -2.455720    0.381866
H        1.349281   -2.566072   -1.387308
C        3.463206   -0.356720    0.213958
H        3.066021   -0.440330    1.234494
H        4.230538   -1.135106    0.113941
C        4.097533    1.024136    0.008946
H        3.322070    1.798920    0.113003
H        4.474724    1.101563   -1.020052
C        5.235283    1.306354    0.995405
H        6.041939    0.572080    0.888837
H        5.664710    2.298794    0.825820
H        4.882107    1.267178    2.032647

30
Ni-E-t_136, G=-1050.637895 a.u.
C       -2.475991    0.664314    0.193833
C       -3.835293    0.489309    0.468813
C       -4.359750   -0.803344    0.548212
C       -3.501403   -1.877554    0.348690
C       -2.147809   -1.632965    0.076597
N       -1.635675   -0.399622   -0.001273
H       -5.412361   -0.960016    0.760480
H       -4.466821    1.359257    0.616789
H       -3.854647   -2.901875    0.398603
H       -1.461110   -2.454361   -0.082378
C       -1.897884    1.991662    0.102369
H       -2.566218    2.837827    0.258111
S       -0.311601    2.268201   -0.220504
Ni       0.215838    0.014228   -0.378113
C        2.198183   -0.836910   -0.781056
C        1.017098   -1.702770   -0.577529
H        2.561166   -0.841700   -1.814669
H        1.834221    0.305167   -0.722086
H        0.982579   -2.280983    0.348174
H        0.623464   -2.230041   -1.447974
C        3.336567   -0.897450    0.249108
H        2.909807   -0.886222    1.260769
H        3.826510   -1.872073    0.127118
C        4.370199    0.225569    0.099244
H        3.871012    1.198498    0.221166
H        4.775176    0.211822   -0.921905
C        5.517266    0.109999    1.108219
H        6.059526   -0.834619    0.985672
H        6.235645    0.925307    0.978002
H        5.146814    0.152590    2.139268

28
Ni-E-t_137, G=-689.189146 a.u.
C       -2.638530    0.746160    0.176675
C       -3.966275    0.397818    0.515776
C       -3.987387   -0.990881    0.622000
C       -2.673998   -1.444458    0.344734
N       -1.868744   -0.410061    0.079180
H       -4.792481    1.082268    0.660822
H       -4.835453   -1.616606    0.868122
H       -2.303697   -2.461814    0.331411
C       -1.938349    1.937102   -0.076654
H       -2.440086    2.912038   -0.029416
O       -0.704162    1.908368   -0.367020
Ni      -0.101547    0.006291   -0.370117
C        1.939833   -0.722045   -0.756441
C        0.799246   -1.645091   -0.451151
H        2.309547   -0.825876   -1.783355
H        1.535965    0.379989   -0.794033
H        0.851273   -2.168420    0.506207
H        0.462573   -2.289674   -1.264850
C        3.091848   -0.666536    0.257190
H        2.672159   -0.572830    1.267789
H        3.611898   -1.633644    0.224698
C        4.093216    0.467146    0.004609
H        3.564633    1.430682    0.038374
H        4.497940    0.374362   -1.013289
C        5.245832    0.481432    1.014008
H        5.814819   -0.455757    0.980042
H        5.942542    1.302008    0.810063
H        4.873586    0.606725    2.038103

28
Ni-E-t_138, G=-1012.163462 a.u.
C       -2.697615    0.476871    0.266307
C       -3.971383   -0.087326    0.573929
C       -3.811645   -1.461606    0.550167
C       -2.445871   -1.703806    0.229199
N       -1.783279   -0.559352    0.060624
H       -4.875025    0.471265    0.781887
H       -4.562449   -2.218333    0.735825
H       -1.947750   -2.658905    0.120955
C       -2.263720    1.787573    0.147959
H       -2.973781    2.597582    0.307158
S       -0.660094    2.183523   -0.238733
Ni      -0.021821   -0.064839   -0.362610
C        1.992698   -0.812474   -0.784889
C        0.855698   -1.741921   -0.536076
H        2.359086   -0.847875   -1.817412
H        1.590931    0.304875   -0.758225
H        0.889994   -2.311021    0.395020
H        0.500844   -2.326713   -1.385739
C        3.144242   -0.808280    0.230851
H        2.723826   -0.778965    1.244891
H        3.672229   -1.767218    0.139530
C        4.136324    0.346516    0.046854
H        3.600714    1.301979    0.140468
H        4.540454    0.319063   -0.975134
C        5.289988    0.307527    1.054350
H        5.866062   -0.621459    0.962773
H        5.980038    1.144348    0.900159
H        4.917988    0.367535    2.084385

28
Ni-E-t_139, G=-709.397024 a.u.
C       -2.681092    0.786903    0.163822
C       -3.973924    0.456892    0.482036
C       -4.024013   -0.960814    0.615262
C       -2.766194   -1.430009    0.373625
O       -1.924064   -0.386605    0.095389
H       -4.794487    1.151150    0.605873
H       -4.889069   -1.560490    0.860789
H       -2.321663   -2.413255    0.358588
C       -1.909076    1.959522   -0.112478
H       -2.391267    2.943015   -0.088299
O       -0.696516    1.859950   -0.378726
Ni      -0.024484   -0.014022   -0.372888
C        1.984697   -0.789828   -0.733643
C        0.856646   -1.692200   -0.427773
H        2.329318   -0.863293   -1.771023
H        1.548654    0.334148   -0.775566
H        0.859950   -2.181285    0.548903
H        0.470850   -2.315646   -1.236469
C        3.136937   -0.677867    0.275578
H        2.724041   -0.610430    1.290596
H        3.692665   -1.623333    0.225155
C        4.084716    0.498359    0.009744
H        3.518672    1.440347    0.061184
H        4.473761    0.426270   -1.015079
C        5.252313    0.547863    1.000320
H        5.858980   -0.363262    0.944563
H        5.907982    1.397764    0.787486
H        4.895750    0.651215    2.031909

28
Ni-E-t_140, G=-1032.376101 a.u.
C       -1.497412    2.243546   -0.390154
C       -2.763611    2.705316   -0.159233
C       -3.538945    1.585286    0.232791
C       -2.706276    0.481106    0.223910
O       -1.431927    0.897892   -0.165505
H       -0.578748    2.717264   -0.702550
H       -3.096106    3.728760   -0.260125
H       -4.588906    1.577378    0.493489
C       -2.862821   -0.886892    0.503843
H       -3.851527   -1.225592    0.808934
S       -1.632281   -2.006611    0.394566
Ni      -0.014918   -0.658189   -0.248100
C        2.147077   -0.696224   -0.746710
C        1.373007   -1.919566   -0.382848
H        2.468563   -0.702095   -1.794208
H        1.404755    0.218807   -0.773144
H        1.600188   -2.380613    0.580195
H        1.173272   -2.644790   -1.172998
C        3.262752   -0.255159    0.212989
H        2.884003   -0.277391    1.243463
H        4.056227   -1.011373    0.156495
C        3.842136    1.128009   -0.106556
H        3.039918    1.880024   -0.046362
H        4.199816    1.141137   -1.145202
C        4.984077    1.523436    0.835139
H        5.815870    0.813161    0.767532
H        5.372835    2.515321    0.584337
H        4.649547    1.548798    1.878899

39
Ni-E-t_141, G=-879.399462 a.u.
C        3.310121    0.319599    0.347090
C        1.579637   -1.436274   -0.074143
C        2.586107   -2.394901    0.064341
C        3.918608   -1.994126    0.337515
C        4.311438   -0.677897    0.482523
C        3.205521    1.698546    0.400534
C        1.116346    0.918150   -0.035913
H        2.343770   -3.445143   -0.038312
H        4.669825   -2.774256    0.437279
H        5.337606   -0.400025    0.691006
H        3.950780    2.456502    0.581171
N        1.872207    2.021938    0.165515
N        2.007216   -0.109183    0.078210
C        1.369886    3.387321    0.142546
H        1.542147    3.868052    1.110903
H        1.879259    3.962268   -0.637450
H        0.302233    3.355966   -0.065091
N        0.270535   -1.513630   -0.326113
C       -0.283776   -2.842809   -0.505469
H       -1.356128   -2.767859   -0.705842
H        0.177183   -3.377121   -1.352354
H       -0.154562   -3.473859    0.389151
Ni      -0.594470    0.251222   -0.394247
C       -2.749593    0.676568   -0.740668
C       -1.731624    1.764247   -0.517695
H       -3.165455    0.690338   -1.755325
H       -2.215314   -0.358897   -0.741437
H       -1.870730    2.332810    0.406174
H       -1.558626    2.420023   -1.374307
C       -3.856753    0.536815    0.314441
H       -3.397704    0.536086    1.312437
H       -4.487737    1.434937    0.263420
C       -4.728468   -0.713647    0.146340
H       -4.091346   -1.608407    0.201061
H       -5.172726   -0.714555   -0.859365
C       -5.839968   -0.815523    1.196165
H       -6.514474    0.048041    1.144416
H       -6.443461   -1.718726    1.051950
H       -5.423973   -0.850672    2.210515

43
Ni-E-t_142, G=-919.072578 a.u.
C       -3.290360    0.506647   -0.379852
C       -1.704895   -1.329291    0.004885
C       -2.710080   -2.228395   -0.158532
C       -4.046364   -1.774534   -0.439735
C       -4.338393   -0.443656   -0.548696
C       -3.141456    1.875174   -0.400519
C       -1.081483    1.019752    0.038849
H       -2.509656   -3.290746   -0.077451
H       -4.829209   -2.514590   -0.565386
H       -5.343537   -0.096622   -0.760182
H       -3.863927    2.657662   -0.570816
N       -1.808676    2.147721   -0.144563
N       -2.001448    0.016545   -0.106714
C       -1.267252    3.507933   -0.117181
H       -1.173446    3.892866   -1.136426
H       -1.939058    4.151033    0.455399
H       -0.289946    3.485729    0.358494
N       -0.303835   -1.574105    0.292437
C       -0.146617   -2.260977    1.610695
H       -0.610580   -3.254492    1.600544
H        0.919199   -2.370909    1.823566
H       -0.608364   -1.653895    2.391891
C        0.327378   -2.382205   -0.794307
H        1.392414   -2.490352   -0.576633
H       -0.122769   -3.379735   -0.863436
H        0.205777   -1.863659   -1.747388
Ni       0.617234    0.323101    0.389234
C        2.770166    0.744607    0.739817
C        1.742995    1.821624    0.544188
H        3.173337    0.732642    1.758588
H        2.233427   -0.295958    0.715164
H        1.843777    2.405639   -0.373057
H        1.533690    2.444089    1.416062
C        3.879019    0.632080   -0.317688
H        3.426824    0.658608   -1.318495
H        4.502553    1.531770   -0.236199
C        4.755713   -0.617686   -0.171837
H        4.124995   -1.516603   -0.256843
H        5.188739   -0.641985    0.837719
C        5.877719   -0.682897   -1.213028
H        6.547445    0.180384   -1.126281
H        6.482087   -1.586639   -1.085000
H        5.474841   -0.691245   -2.232878

35
Ni-E-t_143, G=-860.011553 a.u.
C        3.286128    0.106534    0.331707
C        1.494335   -1.571398   -0.190364
C        2.457648   -2.566460   -0.105401
C        3.806198   -2.226991    0.192163
C        4.246384   -0.937342    0.410758
C        3.219186    1.483371    0.460459
C        1.110023    0.786871   -0.021211
H        2.162381   -3.595576   -0.269760
H        4.528988   -3.037360    0.249136
H        5.282470   -0.713430    0.635259
H        3.983037    2.211066    0.683234
N        1.894572    1.855165    0.241271
N        1.972202   -0.270725    0.037406
C        1.422858    3.231490    0.289982
H        1.605825    3.657205    1.281589
H        1.943442    3.834464   -0.460618
H        0.353963    3.233652    0.082936
O        0.234559   -1.632153   -0.442974
Ni      -0.597233    0.145281   -0.418674
C       -2.771529    0.526482   -0.753015
C       -1.767595    1.620612   -0.474315
H       -3.192597    0.595198   -1.763257
H       -2.225745   -0.492961   -0.813934
H       -1.912204    2.141031    0.476738
H       -1.600092    2.320672   -1.296456
C       -3.872332    0.318146    0.297762
H       -3.408480    0.264862    1.292216
H       -4.512236    1.211414    0.300578
C       -4.730426   -0.930646    0.061518
H       -4.082587   -1.818875    0.060849
H       -5.180107   -0.877920   -0.940332
C       -5.835115   -1.105160    1.108978
H       -6.519769   -0.247963    1.110748
H       -6.428869   -2.005476    0.915276
H       -5.413364   -1.194772    2.117603

43
Ni-E-t_144, G=-1205.706234 a.u.
C       -3.260971    0.873874   -0.367736
C       -1.949323   -1.180425   -0.073034
C       -3.084045   -1.909637   -0.266529
C       -4.344935   -1.269040   -0.517111
C       -4.435061    0.093436   -0.567231
C       -2.945474    2.212455   -0.341205
C       -1.002450    1.090640    0.048015
H       -3.035824   -2.993077   -0.230738
H       -5.227328   -1.881845   -0.666343
H       -5.377257    0.596681   -0.754927
H       -3.568488    3.081926   -0.478232
N       -1.592523    2.308186   -0.091018
N       -2.045507    0.210017   -0.125226
C       -0.899910    3.595564    0.004724
H       -0.140667    3.669660   -0.774926
H       -1.632028    4.392631   -0.127638
H       -0.431833    3.694532    0.984577
C       -0.354816   -2.801580    1.749612
H       -1.044735   -3.634544    1.582438
H        0.636007   -3.205236    1.982014
H       -0.698014   -2.215481    2.606689
C        0.174858   -2.886173   -1.107931
H        1.179148   -3.291181   -0.946737
H       -0.537037   -3.716330   -1.150782
H        0.166430   -2.354271   -2.063372
P       -0.225378   -1.717301    0.262384
Ni       0.717606    0.367440    0.386400
C        2.834240    0.851052    0.741660
C        1.812668    1.918724    0.560556
H        3.232333    0.817289    1.761869
H        2.302794   -0.210073    0.706145
H        1.896827    2.508452   -0.353184
H        1.577254    2.520455    1.438380
C        3.940902    0.740273   -0.319027
H        3.486703    0.779422   -1.318415
H        4.571346    1.634332   -0.229499
C        4.808780   -0.517028   -0.186963
H        4.171703   -1.410047   -0.278380
H        5.245067   -0.552546    0.820870
C        5.927348   -0.579188   -1.232135
H        6.602414    0.279464   -1.140428
H        6.527057   -1.487410   -1.113872
H        5.521173   -0.576702   -2.250745

35
Ni-E-t_145, G=-1182.987662 a.u.
C        3.270352    0.416038    0.377153
C        1.794860   -1.517661   -0.099778
C        2.891749   -2.336531    0.055566
C        4.173352   -1.800685    0.368406
C        4.382378   -0.452564    0.530354
C        3.033860    1.772943    0.442163
C        1.037232    0.799924   -0.060469
H        2.760509   -3.405333   -0.065063
H        5.007630   -2.487564    0.481186
H        5.357112   -0.042417    0.768804
H        3.701030    2.594604    0.648266
N        1.689733    1.967300    0.171449
N        2.021133   -0.149216    0.067127
C        1.061482    3.282063    0.195206
H        0.710602    3.521837    1.204041
H        1.792156    4.030860   -0.119828
H        0.216922    3.284251   -0.489896
S        0.160537   -1.968074   -0.476536
Ni      -0.678409    0.168325   -0.450339
C       -2.821520    0.607125   -0.735515
C       -1.813617    1.695348   -0.503466
H       -3.270915    0.656121   -1.734448
H       -2.278949   -0.427633   -0.807621
H       -1.920237    2.234089    0.441041
H       -1.653682    2.369996   -1.347583
C       -3.885141    0.400518    0.353005
H       -3.388469    0.366614    1.332051
H       -4.535201    1.286356    0.363074
C       -4.735794   -0.861025    0.162146
H       -4.078556   -1.742030    0.157052
H       -5.215963   -0.829275   -0.826399
C       -5.806498   -1.029486    1.245189
H       -6.500140   -0.179533    1.254007
H       -6.395843   -1.939001    1.083887
H       -5.353373   -1.098500    2.241713

39
Ni-E-t_146, G=-1222.642718 a.u.
C       -3.229188    0.715667   -0.415979
C       -1.883358   -1.321630   -0.252727
C       -2.978460   -2.065510   -0.568682
C       -4.247086   -1.432124   -0.794875
C       -4.373934   -0.073026   -0.720779
C       -2.944338    2.053926   -0.268855
C       -0.989978    0.944970    0.086799
H       -2.886329   -3.142820   -0.650472
H       -5.105528   -2.050296   -1.033524
H       -5.323725    0.420787   -0.894105
H       -3.583028    2.918622   -0.355249
N       -1.602098    2.156722    0.031273
N       -2.003592    0.061175   -0.184854
C       -0.930365    3.441726    0.244010
H       -0.201628    3.617688   -0.549243
H       -1.680572    4.232707    0.227880
H       -0.428316    3.440143    1.211829
S       -0.234702   -1.933633    0.049903
C       -0.404869   -2.639250    1.746251
H       -1.085706   -3.491118    1.713230
H        0.592199   -2.982533    2.032918
H       -0.758501   -1.883067    2.448205
Ni       0.718064    0.197718    0.359526
C        2.861069    0.608416    0.699620
C        1.837756    1.695279    0.608838
H        3.288656    0.522144    1.704809
H        2.322720   -0.434021    0.619701
H        1.907277    2.342851   -0.266761
H        1.631711    2.245096    1.527799
C        3.938122    0.560582   -0.395789
H        3.456415    0.651872   -1.378592
H        4.568984    1.450634   -0.274102
C        4.809330   -0.700683   -0.354809
H        4.170057   -1.587823   -0.478839
H        5.272212   -0.789715    0.637813
C        5.899792   -0.703483   -1.431048
H        6.576950    0.150072   -1.310972
H        6.502063   -1.615996   -1.377612
H        5.466376   -0.647639   -2.436682

34
Ni-E-t_147, G=-1227.516855 a.u.
C        4.259229   -1.788497    0.218078
C        2.909165   -2.053156   -0.025253
C        1.866232   -1.133282   -0.100090
C        4.915725   -0.572472    0.445567
C        1.887828    0.251600    0.042825
C        4.381099    0.713670    0.488672
C        3.050610    1.106236    0.314672
H        4.895209   -2.670057    0.231500
H        2.640928   -3.094687   -0.173290
H        5.987226   -0.643862    0.610268
H        5.085522    1.519788    0.682219
C        1.173306    2.324315    0.135193
H        0.446614    3.124058    0.098216
C        2.535535    2.420561    0.363284
H        3.099212    3.325392    0.543964
N        0.776469    1.028957   -0.057610
Cl       0.260175   -1.820707   -0.427843
Ni      -0.914048    0.272512   -0.408802
C       -3.048780    0.676491   -0.690911
C       -2.060000    1.761169   -0.447291
H       -3.452606    0.693063   -1.709096
H       -2.463404   -0.354738   -0.732105
H       -2.110790    2.266341    0.519109
H       -1.827073    2.426330   -1.279850
C       -4.134779    0.440864    0.370032
H       -3.672679    0.439715    1.366058
H       -4.808596    1.306798    0.338807
C       -4.937186   -0.848892    0.159236
H       -4.253858   -1.710989    0.190879
H       -5.378554   -0.841589   -0.846819
C       -6.042501   -1.034707    1.203683
H       -6.762335   -0.208836    1.169993
H       -6.593845   -1.963893    1.028852
H       -5.628797   -1.077233    2.218164

34
Ni-E-t_148, G=-1227.551329 a.u.
C        2.801167   -2.312327    0.043499
C        1.791625   -1.386950   -0.070299
C        2.013416    0.004972    0.060248
C        3.353394    0.433138    0.320460
C        4.390214   -0.529353    0.436849
C        4.120294   -1.871694    0.301491
H        2.587149   -3.370411   -0.064012
C        3.587327    1.824083    0.451702
H        5.400886   -0.185467    0.634524
H        4.913549   -2.606363    0.390409
C        2.539546    2.707239    0.327338
C        1.250467    2.207086    0.071518
H        4.595615    2.176608    0.649401
H        2.682204    3.777812    0.421466
H        0.414998    2.887539   -0.029201
N        0.978430    0.908038   -0.059835
Cl       0.142758   -1.941380   -0.394306
Ni      -0.781996    0.225521   -0.411296
C       -2.899131    0.720863   -0.717319
C       -1.866708    1.764904   -0.494084
H       -3.295403    0.727152   -1.738668
H       -2.354966   -0.334704   -0.731283
H       -1.904094    2.295286    0.459806
H       -1.603278    2.398621   -1.342509
C       -3.997977    0.551615    0.343273
H       -3.540650    0.555704    1.341493
H       -4.637082    1.442305    0.288013
C       -4.849165   -0.710550    0.157663
H       -4.200584   -1.597789    0.213724
H       -5.284913   -0.709488   -0.850832
C       -5.965985   -0.827671    1.199802
H       -6.652624    0.024725    1.142465
H       -6.552466   -1.738358    1.043337
H       -5.559269   -0.862718    2.217350

34
Ni-E-t_149, G=-867.154197 a.u.
C       -4.006166    2.095423    0.048784
C       -2.636013    2.214384   -0.194317
C       -1.716094    1.179047   -0.193197
C       -4.779077    0.960859    0.343094
C       -1.875992   -0.178526    0.032787
C       -4.385379   -0.370544    0.474038
C       -3.099812   -0.909808    0.341547
H       -4.557618    3.030805    0.001696
H       -2.236989    3.202059   -0.405703
H       -5.838612    1.151189    0.489468
H       -5.174233   -1.082060    0.708303
C       -1.319274   -2.283023    0.249097
H       -0.657555   -3.138511    0.264992
C       -2.688987   -2.256255    0.471036
H       -3.321099   -3.103233    0.699215
N       -0.822974   -1.036735   -0.014967
F       -0.411355    1.530339   -0.460247
Ni       0.857605   -0.298082   -0.405367
C        3.010842   -0.594928   -0.697056
C        2.070339   -1.717192   -0.402481
H        3.409910   -0.638597   -1.716312
H        2.383656    0.399902   -0.770904
H        2.152847   -2.184714    0.580742
H        1.862274   -2.425003   -1.206227
C        4.095185   -0.281503    0.345085
H        3.639831   -0.256757    1.343965
H        4.798541   -1.124228    0.342738
C        4.850264    1.026290    0.077357
H        4.136735    1.864159    0.079642
H        5.285509    0.994374   -0.930863
C        5.954573    1.291991    1.105420
H        6.702777    0.491059    1.099137
H        6.471824    2.232125    0.889733
H        5.545817    1.360543    2.120482

34
Ni-E-t_150, G=-867.187534 a.u.
C       -2.482318    2.487642   -0.116771
C       -1.605047    1.442748   -0.166483
C       -1.974444    0.100666    0.034797
C       -3.345173   -0.178553    0.305705
C       -4.266794    0.901400    0.360145
C       -3.844375    2.197298    0.154334
H       -2.139333    3.503435   -0.280854
C       -3.694214   -1.538424    0.503934
H       -5.311345    0.689812    0.566506
H       -4.554425    3.016272    0.197357
C       -2.721375   -2.512107    0.428958
C       -1.388631   -2.145145    0.156177
H       -4.727539   -1.799984    0.713113
H       -2.958886   -3.559746    0.575724
H       -0.610049   -2.896000    0.093257
N       -1.015397   -0.882060   -0.036228
F       -0.263500    1.657742   -0.427148
Ni       0.728690   -0.218348   -0.415182
C        2.860563   -0.641904   -0.722566
C        1.855106   -1.711762   -0.459726
H        3.254202   -0.675508   -1.744356
H        2.290878    0.391036   -0.766049
H        1.914993   -2.214107    0.508340
H        1.608005   -2.381488   -1.285401
C        3.961462   -0.418107    0.325579
H        3.509484   -0.398350    1.326123
H        4.617828   -1.297416    0.295853
C        4.785583    0.854389    0.093805
H        4.118510    1.729119    0.122915
H        5.216956    0.828439   -0.916212
C        5.904098    1.029533    1.125936
H        6.608168    0.190128    1.093855
H        6.470729    1.946419    0.936121
H        5.501132    1.090370    2.143780

36
Ni-E-t_151, G=-823.240814 a.u.
C       -3.493931   -1.124784    0.488078
C       -2.104128   -0.787370    0.187517
C       -4.421087   -0.127028    0.537771
C       -1.843571    0.618839   -0.033406
C       -2.831999    1.658896    0.021761
C       -4.114066    1.284556    0.306421
C       -2.081385    2.873182   -0.268607
H       -2.468100    3.881270   -0.321703
C       -0.788237    2.479414   -0.460908
H       -5.453026   -0.379831    0.760994
H       -4.926443    2.003633    0.368537
H        0.076527    3.083292   -0.697831
N       -0.645822    1.077040   -0.313207
H       -3.790542   -2.150388    0.669549
C       -1.090580   -2.991918    0.267228
H       -0.729295   -3.472229   -0.647707
H       -0.402662   -3.262068    1.074720
H       -2.088673   -3.366357    0.502091
N       -1.045319   -1.549143    0.082695
Ni       0.549104   -0.532386   -0.344847
C        2.714151   -0.675474   -0.714362
C        1.880652   -1.873039   -0.438402
H        3.076424   -0.636254   -1.747574
H        1.998755    0.277524   -0.727527
H        2.044193   -2.373236    0.518405
H        1.711750   -2.565258   -1.264800
C        3.800568   -0.299317    0.305435
H        3.380032   -0.354747    1.318344
H        4.577448   -1.072547    0.247510
C        4.424795    1.081377    0.069475
H        3.639713    1.850256    0.129139
H        4.826178    1.128392   -0.952183
C        5.535765    1.406929    1.072971
H        6.352073    0.678190    1.010304
H        5.959217    2.397829    0.881005
H        5.157825    1.398477    2.102181

38
Ni-E-t_152, G=-862.173444 a.u.
C       -3.881480    2.005721    0.196335
C       -2.528277    2.102095   -0.042903
C       -1.540327    1.061753   -0.123335
C       -4.732476    0.891653    0.435932
C       -1.887323   -0.324311    0.053224
C       -4.394777   -0.441858    0.490810
C       -3.111912   -1.007642    0.319576
H       -4.400274    2.963923    0.203689
H       -5.780377    1.135423    0.594192
H       -5.202525   -1.145616    0.687849
C       -1.402120   -2.472088    0.150167
H       -0.765283   -3.345646    0.114419
C       -2.762801   -2.392474    0.375922
H       -3.441078   -3.215432    0.560764
N       -0.875869   -1.221602   -0.044330
N       -0.246150    1.268525   -0.361989
C        0.247776    2.621494   -0.562340
H       -0.216763    3.114459   -1.430214
H        0.080026    3.264630    0.315324
H        1.324927    2.586201   -0.742735
H       -2.157467    3.111142   -0.191954
Ni       0.771486   -0.416559   -0.393782
C        2.924005   -0.749913   -0.700285
C        1.975007   -1.880440   -0.468248
H        3.342126   -0.738966   -1.713901
H        2.312079    0.261379   -0.721580
H        2.092674   -2.412785    0.478313
H        1.808161   -2.553510   -1.310834
C        4.007316   -0.503241    0.359315
H        3.544476   -0.534344    1.354748
H        4.712177   -1.344857    0.317771
C        4.770032    0.815403    0.183094
H        4.058921    1.653382    0.228290
H        5.216674    0.845900   -0.821042
C        5.864362    1.019859    1.235931
H        6.610089    0.216619    1.193210
H        6.389079    1.970043    1.086147
H        5.442841    1.027183    2.248515

38
Ni-E-t_153, G=-862.191093 a.u.
C       -2.421297    2.365995    0.030248
C       -1.481676    1.322006   -0.090983
C       -1.995768   -0.019132    0.065692
C       -3.372254   -0.283939    0.328392
C       -4.269598    0.806789    0.440278
C       -3.776376    2.092606    0.289688
H       -2.100606    3.396231   -0.077254
C       -3.740798   -1.645991    0.458699
H       -5.320723    0.622324    0.639897
H       -4.461802    2.933340    0.374418
C       -2.792941   -2.641465    0.331995
C       -1.455177   -2.292894    0.072363
H       -4.779959   -1.896070    0.659436
H       -3.059162   -3.689160    0.428851
H       -0.682668   -3.044619   -0.033617
N       -1.076371   -1.022201   -0.055093
N       -0.158738    1.409792   -0.335702
C        0.408681    2.731026   -0.504557
H        0.278157    3.363142    0.390719
H        1.482619    2.650701   -0.697009
H       -0.040110    3.277133   -1.352157
Ni       0.662265   -0.333429   -0.403456
C        2.780398   -0.816682   -0.729125
C        1.761566   -1.887137   -0.520269
H        3.195071   -0.806042   -1.744096
H        2.235261    0.234989   -0.725556
H        1.856114   -2.451818    0.410929
H        1.554827   -2.528054   -1.379978
C        3.878882   -0.661969    0.332316
H        3.416589   -0.687262    1.328173
H        4.530099   -1.544497    0.268677
C        4.721151    0.611049    0.184400
H        4.063226    1.489704    0.250651
H        5.168048    0.636760   -0.819743
C        5.826808    0.722394    1.239289
H        6.521360   -0.124340    1.176764
H        6.409216    1.641405    1.110042
H        5.407156    0.733081    2.252610

42
Ni-E-t_154, G=-901.833717 a.u.
C       -4.008538   -1.833170   -0.271585
C       -2.637662   -1.963907   -0.035768
C       -1.665068   -0.963468    0.057018
C       -4.793260   -0.689992   -0.479218
C       -1.884196    0.406259   -0.072861
C       -4.401218    0.646456   -0.505166
C       -3.114500    1.163363   -0.327502
H       -4.554377   -2.773305   -0.297839
H       -2.289715   -2.984837    0.091550
H       -5.851572   -0.875122   -0.641656
H       -5.186988    1.377273   -0.684590
N       -0.844983    1.276065    0.039951
C       -1.341951    2.533301   -0.127032
H       -0.683696    3.390198   -0.075911
N       -0.258616   -1.322375    0.314849
C       -0.119430   -2.012380    1.631949
H       -0.513906   -1.368759    2.421028
H       -0.648370   -2.973108    1.649588
H        0.941373   -2.196171    1.816918
C        0.280525   -2.179911   -0.782127
H        0.170925   -1.658940   -1.735602
H        1.341193   -2.359844   -0.592288
H       -0.233201   -3.147543   -0.836849
C       -2.713079    2.516339   -0.352610
H       -3.350456    3.374427   -0.516053
Ni       0.806146    0.471284    0.371637
C        2.950012    0.829047    0.693457
C        1.985018    1.941165    0.475900
H        3.341650    0.795465    1.716089
H        2.340334   -0.194299    0.681072
H        2.075326    2.484857   -0.466646
H        1.774981    2.588892    1.328150
C        4.050230    0.611735   -0.355555
H        3.608313    0.667638   -1.359377
H        4.744819    1.457845   -0.275116
C        4.819406   -0.704703   -0.191622
H        4.116951   -1.549062   -0.274795
H        5.241127   -0.755655    0.821716
C        5.940050   -0.871635   -1.222842
H        6.678444   -0.066251   -1.137155
H        6.466124   -1.821291   -1.082392
H        5.545773   -0.855192   -2.245891

42
Ni-E-t_155, G=-901.872388 a.u.
C       -2.543607   -2.223532   -0.116867
C       -1.604786   -1.221646    0.020465
C       -2.006742    0.132156   -0.090879
C       -3.372141    0.455212   -0.343191
C       -4.310341   -0.600248   -0.479048
C       -3.900979   -1.910419   -0.367572
H       -2.251496   -3.265889   -0.033938
C       -3.713875    1.827624   -0.444011
H       -5.351578   -0.359147   -0.671295
H       -4.618826   -2.717564   -0.471353
C       -2.736899    2.787099   -0.297882
C       -1.408678    2.386916   -0.049793
H       -4.745833    2.107822   -0.635821
H       -2.965351    3.844628   -0.369185
H       -0.622354    3.122262    0.069155
N       -1.049490    1.110604    0.050932
N       -0.184314   -1.469134    0.280721
C        0.002324   -2.180229    1.580490
H       -0.461675   -3.173842    1.563879
H        1.072070   -2.296459    1.770566
H       -0.444309   -1.590323    2.383573
C        0.430538   -2.256754   -0.828524
H        1.499718   -2.369406   -0.632884
H       -0.018655   -3.254064   -0.909183
H        0.290724   -1.724312   -1.771593
Ni       0.674493    0.394866    0.379919
C        2.792059    0.889466    0.728012
C        1.756645    1.939318    0.535799
H        3.179277    0.850385    1.752169
H        2.249288   -0.170151    0.682400
H        1.820409    2.516189   -0.389630
H        1.502867    2.546724    1.406354
C        3.908549    0.773936   -0.320122
H        3.468007    0.827238   -1.324708
H        4.544141    1.662368   -0.212740
C        4.764215   -0.491747   -0.186929
H        4.121342   -1.379163   -0.297588
H        5.184094   -0.541702    0.827187
C        5.897908   -0.553161   -1.215547
H        6.579276    0.297919   -1.103360
H        6.486802   -1.468301   -1.097607
H        5.507738   -0.535692   -2.240117

32
Ni-E-t_156, G=-803.817920 a.u.
C       -3.407536   -1.510313    0.557776
C       -2.062000   -1.036412    0.230063
C       -4.419401   -0.599388    0.600103
C       -1.939093    0.377012   -0.019383
C       -3.003808    1.324183    0.026289
C       -4.243280    0.840335    0.335298
C       -2.350280    2.592286   -0.301152
H       -2.814076    3.566727   -0.372238
C       -1.028207    2.298045   -0.500920
H       -5.423894   -0.933604    0.841273
H       -5.119766    1.479957    0.395341
H       -0.217307    2.963535   -0.761105
N       -0.777398    0.918065   -0.324152
H       -3.566111   -2.564536    0.756800
O       -1.020028   -1.733853    0.146194
Ni       0.522560   -0.627081   -0.327999
C        2.683586   -0.809292   -0.685777
C        1.839971   -1.979745   -0.373016
H        3.043881   -0.799252   -1.720421
H        1.959307    0.153628   -0.738178
H        1.947322   -2.440267    0.610753
H        1.615456   -2.688523   -1.171203
C        3.759151   -0.389176    0.327067
H        3.335336   -0.421396    1.339327
H        4.544071   -1.155688    0.293002
C        4.369047    0.990683    0.052266
H        3.575669    1.752680    0.089078
H        4.771684    1.012859   -0.969688
C        5.474692    1.355871    1.047922
H        6.298917    0.634706    1.006273
H        5.887430    2.345588    0.828791
H        5.095353    1.371706    2.076463

34
Ni-E-t_157, G=-842.783215 a.u.
C       -3.734350    2.238690   -0.007908
C       -2.377370    2.248823   -0.249456
C       -1.460763    1.150021   -0.240872
C       -4.631423    1.183192    0.314627
C       -1.864914   -0.189833    0.038997
C       -4.366574   -0.160587    0.476409
C       -3.116436   -0.805877    0.355627
H       -4.210535    3.215945   -0.075651
H       -1.913958    3.204806   -0.480261
H       -5.666707    1.487309    0.450342
H       -5.212762   -0.799552    0.724974
C       -1.453077   -2.332739    0.297637
H       -0.852434   -3.232140    0.330495
C       -2.815238   -2.188829    0.516322
H       -3.517671   -2.974650    0.762175
O       -0.212571    1.339144   -0.491703
N       -0.879798   -1.127705    0.009918
Ni       0.771631   -0.352926   -0.403146
C        2.935317   -0.620268   -0.702286
C        2.021553   -1.767018   -0.393371
H        3.355743   -0.669326   -1.713719
H        2.296434    0.361473   -0.793395
H        2.159595   -2.235157    0.584076
H        1.872939   -2.497558   -1.190627
C        4.008529   -0.273409    0.339658
H        3.542964   -0.247481    1.334055
H        4.735531   -1.096869    0.357590
C        4.734649    1.050787    0.073170
H        4.000091    1.868705    0.056749
H        5.185510    1.022640   -0.929108
C        5.817704    1.357902    1.112591
H        6.585523    0.574638    1.129209
H        6.316730    2.309377    0.897772
H        5.390852    1.425416    2.120731

34
Ni-E-t_158, G=-842.802408 a.u.
C       -2.272007    2.512975   -0.160981
C       -1.388967    1.427007   -0.211529
C       -1.955436    0.127906    0.031937
C       -3.338786   -0.071296    0.310931
C       -4.185307    1.063013    0.349476
C       -3.639653    2.315611    0.115544
H       -1.882226    3.510392   -0.339603
C       -3.751484   -1.410190    0.528243
H       -5.243468    0.939658    0.559802
H       -4.290005    3.186938    0.145085
C       -2.834206   -2.439747    0.464965
C       -1.482757   -2.153629    0.183349
H       -4.797083   -1.616456    0.744709
H       -3.133240   -3.470027    0.628478
H       -0.736212   -2.937306    0.126598
N       -1.062713   -0.910331   -0.025137
O       -0.108151    1.499581   -0.459602
Ni       0.667919   -0.245453   -0.418476
C        2.806258   -0.669778   -0.728086
C        1.814046   -1.757924   -0.454234
H        3.222992   -0.715469   -1.741214
H        2.238728    0.358199   -0.789246
H        1.926386   -2.266727    0.506892
H        1.624613   -2.453370   -1.274935
C        3.899782   -0.427692    0.322561
H        3.436385   -0.400775    1.317983
H        4.570034   -1.298173    0.314027
C        4.712117    0.852987    0.095257
H        4.033397    1.717641    0.105216
H        5.160360    0.825360   -0.908196
C        5.812966    1.055332    1.141633
H        6.527190    0.222708    1.133139
H        6.373971    1.977709    0.954888
H        5.391240    1.120621    2.152077

38
Ni-E-t_159, G=-882.420464 a.u.
C       -4.008155    1.912099    0.214561
C       -2.639005    2.058233   -0.020786
C       -1.672480    1.052653   -0.095858
C       -4.790724    0.769968    0.435965
C       -1.879969   -0.326097    0.050790
C       -4.392041   -0.562585    0.479933
C       -3.101066   -1.074778    0.311030
H       -4.558012    2.850058    0.227228
H       -5.849498    0.955031    0.593522
H       -5.173363   -1.296082    0.667172
O       -0.345385    1.339304   -0.335730
N       -0.835859   -1.187091   -0.050069
C       -1.328892   -2.449914    0.132626
H       -0.666353   -3.303722    0.093062
C       -2.695350   -2.431587    0.354673
H       -3.334014   -3.286568    0.528283
C        0.092153    2.706732   -0.523767
H       -0.111133    3.293579    0.375385
H        1.165663    2.646414   -0.692508
H       -0.398629    3.141773   -1.397881
H       -2.301767    3.078548   -0.159697
Ni       0.827064   -0.401826   -0.390063
C        2.976855   -0.732068   -0.699667
C        2.014326   -1.848734   -0.473790
H        3.374323   -0.714168   -1.720314
H        2.363023    0.280879   -0.706339
H        2.095460   -2.379243    0.476908
H        1.802959   -2.504442   -1.319512
C        4.067839   -0.500167    0.355777
H        3.617099   -0.540606    1.356214
H        4.763176   -1.347176    0.292864
C        4.836591    0.814555    0.176953
H        4.131589    1.658200    0.241068
H        5.267517    0.849447   -0.833113
C        5.947290    0.999114    1.215891
H        6.687370    0.193413    1.150259
H        6.473450    1.946939    1.064367
H        5.543206    0.999511    2.235134

38
Ni-E-t_160, G=-882.404902 a.u.
C       -4.026091    1.672059    0.178636
C       -2.617273    1.670050   -0.055397
C       -1.756550    0.582356   -0.064324
C       -4.798096    0.577504    0.442137
C       -1.873419   -0.838050    0.128356
C       -4.392613   -0.793186    0.543648
C       -3.172863   -1.404624    0.415253
H       -4.514731    2.641803    0.140135
H       -5.858597    0.755218    0.596704
H       -5.210288   -1.475703    0.764299
O       -0.480506    1.025706   -0.331575
N       -0.759988   -1.547932    0.028040
H       -3.182110   -2.479685    0.549157
C       -0.811695   -3.000737    0.211449
H        0.187048   -3.412726    0.092176
H       -1.170853   -3.263526    1.214359
H       -1.465811   -3.473327   -0.531939
C       -0.529874    2.398179   -0.493506
C       -1.799242    2.828890   -0.335084
H       -2.143480    3.851310   -0.404479
H        0.411673    2.877762   -0.710390
Ni       0.824308   -0.571173   -0.357861
C        2.999787   -0.636819   -0.694511
C        2.183690   -1.857352   -0.435085
H        3.379675   -0.590557   -1.721033
H        2.266758    0.290824   -0.710616
H        2.343351   -2.355951    0.523299
H        2.045093   -2.550504   -1.266370
C        4.066223   -0.253776    0.342173
H        3.633957   -0.327502    1.348868
H        4.857601   -1.012383    0.286363
C        4.669498    1.139828    0.128821
H        3.869397    1.894048    0.187151
H        5.081970    1.205854   -0.887383
C        5.761785    1.475713    1.149228
H        6.592278    0.763140    1.088206
H        6.168884    2.476492    0.973533
H        5.371933    1.447921    2.173617

38
Ni-E-t_161, G=-882.455709 a.u.
C       -2.525995    2.323093    0.050077
C       -1.603220    1.308821   -0.064399
C       -1.996084   -0.048914    0.066644
C       -3.361436   -0.360483    0.320404
C       -4.299949    0.699092    0.436259
C       -3.884694    2.003499    0.302987
H       -2.236352    3.362331   -0.049054
C       -3.699731   -1.731529    0.442012
H       -5.341837    0.464169    0.629649
H       -4.600022    2.814689    0.390635
C       -2.721581   -2.693675    0.313455
C       -1.393564   -2.299703    0.062054
H       -4.731629   -2.010230    0.635874
H       -2.951370   -3.749657    0.401426
H       -0.607357   -3.037249   -0.043410
N       -1.035112   -1.023511   -0.058245
C        0.259846    2.820054   -0.468667
H        0.088142    3.394546    0.445562
H        1.328202    2.714657   -0.648911
H       -0.220250    3.300593   -1.325384
O       -0.251137    1.478550   -0.308398
Ni       0.700844   -0.323345   -0.397298
C        2.825528   -0.789446   -0.728639
C        1.794682   -1.845236   -0.525345
H        3.218534   -0.768949   -1.751001
H        2.275165    0.260414   -0.707767
H        1.851232   -2.405206    0.410753
H        1.541897   -2.464706   -1.387609
C        3.931891   -0.649780    0.327253
H        3.482642   -0.686936    1.328508
H        4.573588   -1.536081    0.240308
C        4.779341    0.619460    0.176705
H        4.128066    1.503011    0.265039
H        5.208410    0.652515   -0.834182
C        5.902480    0.708980    1.214777
H        6.591238   -0.138893    1.125905
H        6.485537    1.626016    1.083912
H        5.502330    0.709399    2.235538

36
Ni-E-t_162, G=-1109.847078 a.u.
C        3.746256    0.645015    0.468324
C        2.334077    0.547430    0.197422
C        4.513547   -0.490861    0.490766
C        1.809252   -0.775783   -0.037999
C        2.626303   -1.960303   -0.011945
C        3.966135   -1.806895    0.251455
C        1.710170   -3.043160   -0.296333
H        1.944946   -4.096063   -0.364738
C        0.482001   -2.462182   -0.462829
H        5.576430   -0.410659    0.695302
H        4.637286   -2.661105    0.285308
H       -0.462236   -2.938267   -0.689404
N        0.538401   -1.066171   -0.304396
H        4.199859    1.612865    0.653536
C        1.600331    3.433260    0.355861
H        2.668945    3.498484    0.574546
H        1.376337    4.022254   -0.540593
H        1.031868    3.857782    1.190733
P        1.081605    1.700007    0.087627
Ni      -0.673993    0.505638   -0.370475
C       -2.862021    0.619358   -0.734078
C       -2.029636    1.832451   -0.490039
H       -3.252349    0.582401   -1.757269
H       -2.162890   -0.330915   -0.760018
H       -2.197199    2.357077    0.452646
H       -1.875452    2.507988   -1.332907
C       -3.927664    0.271102    0.318615
H       -3.476016    0.316885    1.318716
H       -4.690181    1.059808    0.284167
C       -4.586101   -1.096607    0.101911
H       -3.815243   -1.881001    0.138499
H       -5.018528   -1.135063   -0.907336
C       -5.673250   -1.399697    1.138021
H       -6.475950   -0.654325    1.099713
H       -6.122359   -2.381520    0.958330
H       -5.264749   -1.400164    2.155513

42
Ni-E-t_163, G=-1188.467846 a.u.
C        4.308233    1.413616   -0.408716
C        2.964606    1.720851   -0.176681
C        1.869995    0.860827   -0.023050
C        4.935608    0.169032   -0.552026
C        1.898682   -0.535429   -0.072482
C        4.371473   -1.103381   -0.498908
C        3.032846   -1.448193   -0.288424
H        4.967803    2.274627   -0.490354
H        2.750148    2.784799   -0.107172
H        6.007465    0.202458   -0.728206
H        5.055676   -1.937947   -0.638254
N        0.763319   -1.284732    0.091474
C        1.126148   -2.595779   -0.009063
H        0.381848   -3.373657    0.090012
C        0.339018    2.605300    1.765177
H        0.625098    2.003037    2.632183
H        1.082677    3.393723    1.612130
H       -0.627961    3.073188    1.976930
C       -0.132416    2.709082   -1.100110
H       -0.144934    2.173327   -2.053563
H       -1.110915    3.179243   -0.957826
H        0.629679    3.493883   -1.137217
C        2.486300   -2.746158   -0.238563
H        3.022151   -3.678047   -0.356265
P        0.158899    1.521226    0.282259
Ni      -0.923035   -0.477545    0.398452
C       -3.034192   -0.948667    0.714544
C       -2.038634   -2.025139    0.544400
H       -3.434585   -0.886940    1.732361
H       -2.457205    0.114360    0.681768
H       -2.079683   -2.594477   -0.385584
H       -1.787279   -2.622908    1.420842
C       -4.122387   -0.786510   -0.357082
H       -3.662190   -0.857958   -1.351566
H       -4.797090   -1.647290   -0.264108
C       -4.926992    0.513763   -0.241515
H       -4.245360    1.372893   -0.335802
H       -5.368384    0.579588    0.762556
C       -6.033273    0.621959   -1.295924
H       -6.751239   -0.200836   -1.201769
H       -6.587320    1.560181   -1.190195
H       -5.620236    0.589698   -2.311202

42
Ni-E-t_164, G=-1188.503892 a.u.
C        2.865786    1.998022   -0.234702
C        1.810637    1.120211   -0.052739
C        2.049711   -0.283223   -0.105530
C        3.376887   -0.757834   -0.345302
C        4.427016    0.179950   -0.526205
C        4.178588    1.532562   -0.472433
H        2.691741    3.070137   -0.195691
C        3.596731   -2.156270   -0.393495
H        5.431430   -0.191729   -0.707874
H        4.985042    2.245399   -0.611267
C        2.538318   -3.014019   -0.209856
C        1.257716   -2.478265    0.021791
H        4.599549   -2.533039   -0.574810
H        2.663050   -4.090694   -0.238683
H        0.416080   -3.141674    0.167975
N        1.000262   -1.171512    0.075487
C       -0.366806    2.760812   -1.122212
H       -0.338914    2.217475   -2.070924
H       -1.384396    3.133272   -0.966437
H        0.314466    3.615826   -1.178813
P        0.081340    1.626185    0.261241
C        0.143092    2.727157    1.739797
H        0.807253    3.582163    1.577873
H       -0.863829    3.100266    1.952889
H        0.492709    2.161600    2.608119
Ni      -0.776270   -0.466904    0.397314
C       -2.862505   -1.038378    0.739932
C       -1.823525   -2.069514    0.576494
H       -3.254908   -0.974354    1.760785
H       -2.328133    0.049674    0.687025
H       -1.850040   -2.653515   -0.345314
H       -1.540834   -2.642241    1.460587
C       -3.964102   -0.931814   -0.324860
H       -3.509814   -1.002631   -1.322083
H       -4.606065   -1.814991   -0.212038
C       -4.814681    0.340117   -0.222614
H       -4.165976    1.221838   -0.338102
H       -5.248855    0.406666    0.784527
C       -5.933803    0.389620   -1.267800
H       -6.619995   -0.457251   -1.152857
H       -6.520977    1.308486   -1.171901
H       -5.529292    0.355646   -2.286413

32
Ni-E-t_165, G=-1126.800881 a.u.
C       -3.674606   -1.118334    0.535969
C       -2.274313   -0.864318    0.243557
C       -4.561446   -0.078542    0.538776
C       -1.923031    0.487493   -0.024947
C       -2.850894    1.573244   -0.022379
C       -4.163585    1.295005    0.257766
C       -2.043504    2.739842   -0.347032
H       -2.381271    3.762981   -0.441927
C       -0.758691    2.277604   -0.509837
H       -5.607508   -0.268293    0.757136
H       -4.924396    2.070779    0.277407
H        0.131845    2.837987   -0.757806
N       -0.685480    0.897108   -0.311926
H       -3.995774   -2.132510    0.748013
S       -1.054989   -2.022199    0.197075
Ni       0.598688   -0.605275   -0.329247
C        2.787323   -0.696129   -0.702810
C        1.976312   -1.906466   -0.404285
H        3.164988   -0.686974   -1.731416
H        2.061429    0.239616   -0.757195
H        2.134764   -2.386531    0.563685
H        1.805912   -2.616839   -1.215077
C        3.851398   -0.280879    0.325971
H        3.411107   -0.304726    1.331724
H        4.634128   -1.050095    0.310353
C        4.471077    1.095024    0.054335
H        3.680010    1.860076    0.072615
H        4.891465    1.109730   -0.960576
C        5.560725    1.462303    1.066773
H        6.382649    0.737662    1.044055
H        5.981295    2.448955    0.848608
H        5.163674    1.486246    2.088472

34
Ni-E-t_166, G=-1165.756588 a.u.
C        4.145104   -1.876885    0.192909
C        2.801370   -2.089623   -0.058421
C        1.729347   -1.160730   -0.137630
C        4.866037   -0.686991    0.446094
C        1.887640    0.236426    0.044049
C        4.385414    0.605765    0.506968
C        3.057741    1.039092    0.330140
H        4.751639   -2.781170    0.195921
H        2.509102   -3.123602   -0.222478
H        5.933269   -0.813060    0.612816
H        5.112905    1.388655    0.715960
C        1.227145    2.334946    0.162499
H        0.520636    3.153194    0.132608
C        2.590746    2.377862    0.397903
H        3.189788    3.257032    0.595665
N        0.802428    1.055030   -0.049661
S        0.136791   -1.757891   -0.475350
Ni      -0.871357    0.300113   -0.416641
C       -3.001922    0.705112   -0.688140
C       -2.036988    1.808831   -0.430354
H       -3.428519    0.732467   -1.697565
H       -2.408173   -0.323694   -0.756957
H       -2.120458    2.306423    0.538025
H       -1.847411    2.498842   -1.253792
C       -4.073050    0.430335    0.377202
H       -3.596330    0.422665    1.366400
H       -4.771786    1.278053    0.373563
C       -4.846376   -0.876615    0.164288
H       -4.140629   -1.719369    0.171414
H       -5.306045   -0.868313   -0.834353
C       -5.928867   -1.108607    1.223550
H       -6.669211   -0.299124    1.218905
H       -6.462186   -2.049262    1.047161
H       -5.494303   -1.155358    2.229537

34
Ni-E-t_167, G=-1165.780177 a.u.
C        2.692303   -2.351663    0.013331
C        1.665072   -1.418492   -0.107873
C        2.005478   -0.038699    0.057204
C        3.354110    0.355158    0.334286
C        4.358848   -0.637527    0.447383
C        4.019522   -1.965325    0.287451
H        2.454668   -3.404094   -0.108899
C        3.621541    1.737054    0.482855
H        5.381016   -0.336160    0.657794
H        4.784139   -2.733165    0.372352
C        2.601200    2.652926    0.360162
C        1.299890    2.191802    0.088374
H        4.638384    2.059700    0.693271
H        2.775063    3.718373    0.468098
H        0.477079    2.887642   -0.012624
N        1.004800    0.902042   -0.057907
S        0.007593   -1.875702   -0.450865
Ni      -0.752240    0.252667   -0.424720
C       -2.855366    0.765572   -0.713444
C       -1.845703    1.829965   -0.477604
H       -3.277735    0.785757   -1.724786
H       -2.305923   -0.292597   -0.761046
H       -1.916694    2.354233    0.478306
H       -1.629197    2.492735   -1.317515
C       -3.936879    0.553267    0.355624
H       -3.461573    0.551038    1.345503
H       -4.605114    1.424980    0.330798
C       -4.754949   -0.730632    0.171241
H       -4.078906   -1.596603    0.200410
H       -5.212406   -0.729600   -0.828454
C       -5.846620   -0.898993    1.233035
H       -6.558330   -0.064492    1.207746
H       -6.412107   -1.824359    1.077451
H       -5.415403   -0.937602    2.240800

38
Ni-E-t_168, G=-1205.405996 a.u.
C       -4.234882   -1.568272   -0.618576
C       -2.883719   -1.866310   -0.424308
C       -1.821887   -0.989395   -0.178775
C       -4.892121   -0.331365   -0.647621
C       -1.871993    0.403526   -0.099043
C       -4.357321    0.945263   -0.487992
C       -3.026830    1.301247   -0.248674
H       -4.871326   -2.433936   -0.785890
H       -2.625282   -2.920324   -0.482119
H       -5.963126   -0.375026   -0.825916
H       -5.060614    1.772633   -0.555948
C       -1.149894    2.463918    0.155228
H       -0.422994    3.244253    0.333922
C       -2.509450    2.602931   -0.078384
H       -3.067291    3.528463   -0.117194
N       -0.760819    1.154775    0.145789
S       -0.164782   -1.700659   -0.010209
C       -0.308679   -2.600990    1.589432
H        0.677475   -3.029302    1.784043
H       -0.587049   -1.918961    2.394018
H       -1.036950   -3.408153    1.493041
Ni       0.915057    0.323286    0.373712
C        3.044398    0.710713    0.709470
C        2.054734    1.812801    0.639482
H        3.458341    0.570553    1.714117
H        2.457605   -0.326521    0.600329
H        2.100308    2.460376   -0.237893
H        1.825426    2.341596    1.565376
C        4.118925    0.632009   -0.385297
H        3.647163    0.784051   -1.365027
H        4.798509    1.480119   -0.231046
C        4.916655   -0.677652   -0.383042
H        4.228594   -1.522230   -0.539557
H        5.368438   -0.825980    0.607593
C        6.010795   -0.705985   -1.455105
H        6.734776    0.102863   -1.303423
H        6.559679   -1.652721   -1.430690
H        5.586601   -0.591294   -2.459614

38
Ni-E-t_169, G=-1205.442237 a.u.
C       -2.751924   -2.124101   -0.569430
C       -1.740635   -1.244906   -0.231998
C       -1.995502    0.151580   -0.157030
C       -3.321831    0.621756   -0.407723
C       -4.341943   -0.310944   -0.732042
C       -4.063282   -1.656229   -0.813517
H       -2.537368   -3.185551   -0.650999
C       -3.564202    2.014687   -0.320157
H       -5.345500    0.058924   -0.920844
H       -4.843200   -2.365196   -1.071284
C       -2.530808    2.865751   -0.003207
C       -1.248850    2.330711    0.219301
H       -4.565297    2.394066   -0.504950
H       -2.677438    3.937164    0.074707
H       -0.422429    2.986116    0.461044
N       -0.972859    1.028514    0.146185
S       -0.074510   -1.834260    0.072132
C       -0.227153   -2.540298    1.768178
H       -0.898626   -3.400232    1.737736
H        0.772872   -2.872986    2.057002
H       -0.592562   -1.790573    2.471495
Ni       0.784327    0.288573    0.385990
C        2.901509    0.777826    0.700086
C        1.864085    1.832563    0.638518
H        3.332266    0.657771    1.700383
H        2.356327   -0.283772    0.603394
H        1.873995    2.479605   -0.240822
H        1.626320    2.353347    1.567488
C        3.963988    0.735694   -0.408579
H        3.474000    0.862605   -1.382935
H        4.610387    1.611600   -0.267482
C        4.813634   -0.540956   -0.408786
H        4.158524   -1.413420   -0.552241
H        5.283028   -0.664665    0.577001
C        5.894948   -0.531194   -1.494120
H        6.587341    0.307186   -1.355926
H        6.481848   -1.454794   -1.470872
H        5.454350   -0.440304   -2.493969

32
Ni-E-t_170, G=-1189.046758 a.u.
C        3.190682   -1.986410    0.084134
C        2.045100   -1.227947   -0.055866
C        2.059990    0.153638    0.081107
C        3.277140    0.838965    0.374162
C        4.451428    0.076110    0.519144
C        4.397900   -1.307645    0.375102
H        5.399218    0.559558    0.742393
H        5.304737   -1.895329    0.487169
C        1.549375    2.280010    0.190802
H        0.911735    3.153838    0.155864
N        1.013870    1.028766   -0.029686
C        2.907784    2.221610    0.438508
H        3.557548    3.062936    0.640526
H        3.168762   -3.065284   -0.024857
Cl       0.434460   -1.928037   -0.425375
Ni      -0.640464    0.285515   -0.406869
C       -2.781180    0.700785   -0.717721
C       -1.769428    1.774753   -0.459155
H       -3.195433    0.745812   -1.731603
H       -2.227463   -0.332176   -0.765732
H       -1.839601    2.286809    0.502206
H       -1.536256    2.445765   -1.286591
C       -3.876192    0.498959    0.339543
H       -3.411111    0.472819    1.333915
H       -4.523673    1.385992    0.321315
C       -4.722357   -0.762108    0.127232
H       -4.067232   -1.645284    0.148352
H       -5.169699   -0.735254   -0.876485
C       -5.827369   -0.922387    1.176396
H       -6.519700   -0.072008    1.156210
H       -6.411639   -1.832214    1.000930
H       -5.407368   -0.985138    2.187540

32
Ni-E-t_171, G=-828.676942 a.u.
C       -2.865086    2.223786   -0.125834
C       -1.839161    1.312036   -0.186410
C       -2.033464   -0.034999    0.056658
C       -3.317366   -0.546748    0.384487
C       -4.386888    0.373074    0.452543
C       -4.152907    1.721896    0.201515
H       -5.391111    0.037726    0.698847
H       -4.978538    2.425903    0.254918
C       -1.756997   -2.186300    0.329471
H       -1.222538   -3.126912    0.367996
N       -1.086323   -1.024072    0.022044
C       -3.103630   -1.954119    0.556578
H       -3.842243   -2.701932    0.813671
H       -2.696860    3.277480   -0.319438
F       -0.514611    1.654554   -0.497388
Ni       0.564368   -0.321792   -0.401483
C        2.723868   -0.645203   -0.712570
C        1.754788   -1.748908   -0.391660
H        3.138239   -0.731694   -1.723742
H        2.131619    0.354710   -0.811806
H        1.856566   -2.211474    0.591948
H        1.549622   -2.471814   -1.182323
C        3.814222   -0.351858    0.327695
H        3.350920   -0.287361    1.321212
H        4.490369   -1.217057    0.354577
C        4.617453    0.923298    0.044314
H        3.933055    1.783933    0.020084
H        5.063276    0.857060   -0.958225
C        5.718702    1.176553    1.079003
H        6.438792    0.349643    1.102043
H        6.272022    2.094339    0.852268
H        5.299052    1.280102    2.086930

40
Ni-E-t_172, G=-863.346190 a.u.
C       -3.489347   -0.759312    0.508183
C       -2.152798   -0.529277    0.205544
C       -1.737208    0.769803   -0.049052
C       -2.608537    1.893586   -0.019082
C       -3.961430    1.648027    0.289229
C       -4.378609    0.342337    0.545530
H       -3.864108   -1.758234    0.714978
H       -4.682786    2.461020    0.329745
H       -5.422638    0.155165    0.783149
C       -0.488927    2.483179   -0.529968
H        0.414455    3.024952   -0.787045
C       -0.906039   -2.236559    1.418721
H       -0.081933   -2.949206    1.345437
H       -0.683214   -1.497690    2.190544
H       -1.825212   -2.770821    1.690644
N       -0.453615    1.118450   -0.356932
N       -1.073578   -1.537971    0.115415
C       -1.377916   -2.528647   -0.953036
H       -0.552937   -3.239559   -1.034173
H       -2.304126   -3.070638   -0.723382
H       -1.500545   -2.000902   -1.900506
C       -1.761583    3.003597   -0.338319
H       -2.043562    4.045560   -0.418296
Ni       0.587638   -0.504228   -0.350596
C        2.745362   -0.652811   -0.725241
C        1.922790   -1.862067   -0.426597
H        3.126206   -0.633837   -1.753263
H        2.036089    0.295438   -0.761245
H        2.140835   -2.353641    0.525338
H        1.809322   -2.577457   -1.244272
C        3.827928   -0.258730    0.290242
H        3.400533   -0.302895    1.301004
H        4.615595   -1.023570    0.250946
C        4.440739    1.125998    0.047991
H        3.647000    1.885342    0.093105
H        4.850570    1.168724   -0.971230
C        5.539783    1.476917    1.056214
H        6.364457    0.754945    1.012020
H        5.956143    2.471036    0.859820
H        5.151114    1.475054    2.081860

34
Ni-E-t_173, G=-842.783215 a.u.
C       -3.734350    2.238690   -0.007908
C       -2.377370    2.248823   -0.249456
C       -1.460763    1.150021   -0.240872
C       -4.631423    1.183191    0.314626
C       -1.864914   -0.189833    0.038997
C       -4.366574   -0.160587    0.476409
C       -3.116436   -0.805877    0.355627
H       -4.210535    3.215945   -0.075651
H       -1.913958    3.204806   -0.480260
H       -5.666707    1.487309    0.450342
H       -5.212762   -0.799552    0.724974
C       -1.453077   -2.332739    0.297637
H       -0.852434   -3.232140    0.330495
C       -2.815238   -2.188829    0.516322
H       -3.517671   -2.974650    0.762175
O       -0.212571    1.339144   -0.491703
N       -0.879798   -1.127705    0.009918
Ni       0.771631   -0.352926   -0.403146
C        2.935317   -0.620268   -0.702287
C        2.021553   -1.767018   -0.393371
H        3.355743   -0.669326   -1.713719
H        2.296434    0.361473   -0.793395
H        2.159595   -2.235157    0.584076
H        1.872939   -2.497558   -1.190627
C        4.008529   -0.273409    0.339658
H        3.542965   -0.247481    1.334055
H        4.735531   -1.096869    0.357590
C        4.734649    1.050787    0.073170
H        4.000091    1.868705    0.056750
H        5.185510    1.022640   -0.929108
C        5.817704    1.357902    1.112591
H        6.585523    0.574637    1.129209
H        6.316730    2.309377    0.897772
H        5.390853    1.425416    2.120731

36
Ni-E-t_174, G=-843.934554 a.u.
C       -2.885960    2.026733    0.084380
C       -1.828604    1.145510   -0.050068
C       -2.044212   -0.220274    0.091498
C       -3.315592   -0.776357    0.373211
C       -4.397617    0.122669    0.511599
C       -4.170637    1.486303    0.367523
H       -5.399940   -0.238792    0.727598
H       -5.001714    2.178589    0.473280
C       -1.728316   -2.380504    0.187980
H       -1.178415   -3.312460    0.150944
N       -1.080307   -1.184987   -0.021954
O       -0.481948    1.436725   -0.325396
C       -3.080029   -2.189871    0.431036
H       -3.806185   -2.968548    0.625204
C       -0.121026    2.801453   -0.523993
H        0.950276    2.816042   -0.729330
H       -0.668515    3.221490   -1.375236
H       -0.334209    3.387883    0.376806
H       -2.761154    3.099377   -0.018778
Ni       0.560578   -0.411990   -0.388516
C        2.714836   -0.757102   -0.730010
C        1.729028   -1.864349   -0.495759
H        3.123019   -0.761005   -1.747551
H        2.135656    0.260880   -0.738285
H        1.831129   -2.407136    0.445982
H        1.517838   -2.519878   -1.341589
C        3.815712   -0.565394    0.322536
H        3.360560   -0.585541    1.321679
H        4.484107   -1.435294    0.267641
C        4.630631    0.721758    0.148048
H        3.954795    1.588127    0.206280
H        5.068660    0.741646   -0.860006
C        5.741632    0.872764    1.192304
H        6.453691    0.040599    1.135662
H        6.302714    1.802042    1.044489
H        5.330159    0.888791    2.208779

36
Ni-E-t_175, G=-843.917966 a.u.
C       -2.879819    1.600917    0.035015
C       -1.919018    0.605261   -0.024291
C       -2.073518   -0.773324    0.182317
C       -3.410897   -1.123389    0.488944
C       -4.422372   -0.142913    0.560529
C       -4.202504    1.216542    0.342777
H       -3.667257   -2.161361    0.672405
H       -5.429797   -0.475934    0.800216
H       -5.009459    1.938782    0.407368
C       -1.114116   -2.980715    0.274109
H       -0.152583   -3.479341    0.141997
H       -1.477134   -3.214621    1.289412
H       -1.826057   -3.430787   -0.438391
C       -0.864174    2.499099   -0.475753
H        0.019007    3.067154   -0.723166
N       -0.963916   -1.557218    0.064413
O       -0.673340    1.129152   -0.335717
C       -2.161141    2.827070   -0.264195
H       -2.567848    3.828258   -0.314451
Ni       0.563481   -0.570754   -0.351827
C        2.752258   -0.633896   -0.721609
C        1.918492   -1.851169   -0.435685
H        3.146027   -0.622242   -1.744930
H        2.049605    0.296256   -0.750219
H        2.109624   -2.345804    0.519296
H        1.791409   -2.558127   -1.257324
C        3.834822   -0.274134    0.305767
H        3.396917   -0.313640    1.312114
H        4.603574   -1.058016    0.269790
C        4.485310    1.095358    0.075919
H        3.710323    1.875085    0.116557
H        4.905567    1.132990   -0.939204
C        5.582592    1.415232    1.096379
H        6.389371    0.673368    1.055921
H        6.025414    2.399664    0.908957
H        5.184469    1.417108    2.118317

40
Ni-E-t_176, G=-1149.991325 a.u.
C       -3.675817   -0.380315    0.500257
C       -2.310113   -0.317733    0.213791
C       -1.741260    0.938947   -0.042622
C       -2.494818    2.150929   -0.024532
C       -3.867077    2.055820    0.267155
C       -4.437375    0.806658    0.523738
H       -4.161270   -1.331857    0.705471
H       -4.491176    2.946533    0.294991
H       -5.499180    0.743757    0.748199
C       -0.330144    2.537035   -0.512549
H        0.623778    2.988992   -0.760505
C       -1.039892   -2.556711    1.678954
H       -0.293047   -3.355738    1.632637
H       -0.781402   -1.881278    2.499017
H       -2.023707   -2.995474    1.877306
N       -0.422083    1.173102   -0.339432
C       -1.607656   -2.853574   -1.145482
H       -0.867048   -3.655122   -1.231448
H       -2.572944   -3.284890   -0.859277
H       -1.711969   -2.365556   -2.118357
C       -1.546123    3.176523   -0.334848
H       -1.729323    4.240092   -0.417438
P       -1.048888   -1.608463    0.096251
Ni       0.697803   -0.397062   -0.387347
C        2.892954   -0.543944   -0.758659
C        2.030328   -1.747921   -0.490509
H        3.305520   -0.541810   -1.774673
H        2.227025    0.413966   -0.798777
H        2.245409   -2.269561    0.446086
H        1.923301   -2.445572   -1.324433
C        3.969765   -0.219310    0.287495
H        3.512586   -0.238982    1.286254
H        4.713878   -1.027532    0.270321
C        4.667958    1.127948    0.066816
H        3.917913    1.931600    0.089152
H        5.109606    1.147474   -0.939773
C        5.754891    1.416308    1.107601
H        6.537591    0.647995    1.087285
H        6.233664    2.384742    0.925011
H        5.336489    1.437233    2.121321

34
Ni-E-t_177, G=-1165.756588 a.u.
C        4.145104   -1.876885    0.192908
C        2.801371   -2.089623   -0.058421
C        1.729347   -1.160730   -0.137629
C        4.866037   -0.686991    0.446093
C        1.887640    0.236426    0.044050
C        4.385414    0.605766    0.506968
C        3.057741    1.039092    0.330140
H        4.751640   -2.781170    0.195920
H        2.509102   -3.123602   -0.222478
H        5.933270   -0.813059    0.612814
H        5.112905    1.388656    0.715959
C        1.227145    2.334945    0.162500
H        0.520635    3.153193    0.132610
C        2.590746    2.377863    0.397903
H        3.189787    3.257032    0.595665
N        0.802428    1.055030   -0.049660
S        0.136791   -1.757891   -0.475349
Ni      -0.871357    0.300113   -0.416641
C       -3.001922    0.705111   -0.688141
C       -2.036987    1.808830   -0.430355
H       -3.428518    0.732465   -1.697566
H       -2.408173   -0.323694   -0.756956
H       -2.120458    2.306424    0.538023
H       -1.847410    2.498840   -1.253794
C       -4.073050    0.430335    0.377201
H       -3.596330    0.422666    1.366399
H       -4.771787    1.278054    0.373561
C       -4.846376   -0.876615    0.164288
H       -4.140629   -1.719369    0.171416
H       -5.306044   -0.868314   -0.834354
C       -5.928867   -1.108606    1.223550
H       -6.669212   -0.299122    1.218903
H       -6.462186   -2.049261    1.047161
H       -5.494304   -1.155356    2.229537

36
Ni-E-t_178, G=-1166.929810 a.u.
C       -3.137459   -1.747862   -0.659177
C       -1.982542   -1.063490   -0.291304
C       -2.025435    0.326361   -0.159827
C       -3.220221    1.075825   -0.374605
C       -4.381508    0.366111   -0.729347
C       -4.329803   -1.021432   -0.866874
H       -5.318749    0.890098   -0.902549
H       -5.228751   -1.563485   -1.148158
C       -1.499566    2.426660    0.176432
H       -0.860188    3.267784    0.412102
N       -0.983792    1.148585    0.175312
C       -2.844833    2.439266   -0.144918
H       -3.478889    3.314093   -0.206961
H       -3.124886   -2.826695   -0.786682
S       -0.376723   -1.802736    0.009611
C       -0.584312   -2.469434    1.713433
H        0.388047   -2.848116    2.040493
H       -0.927280   -1.681769    2.386665
H       -1.305463   -3.289065    1.692900
Ni       0.663425    0.315505    0.389749
C        2.805319    0.686589    0.738168
C        1.799256    1.789117    0.693117
H        3.239358    0.544871    1.735048
H        2.243419   -0.344765    0.610670
H        1.855127    2.463545   -0.163067
H        1.585013    2.302909    1.630826
C        3.878759    0.663920   -0.359527
H        3.395462    0.821427   -1.332834
H        4.539750    1.525961   -0.196728
C        4.710236   -0.623996   -0.394797
H        4.042069   -1.481421   -0.561822
H        5.175922   -0.783335    0.588302
C        5.794509   -0.605128   -1.477248
H        6.498758    0.220585   -1.318518
H        6.369307   -1.537770   -1.480168
H        5.355787   -0.480329   -2.474612

40
Ni-E-t_179, G=-883.594789 a.u.
C       -2.710380    1.830255    0.002890
C       -1.812259    0.763546   -0.032499
C       -2.118293   -0.564371    0.192872
C       -3.456746   -0.838914    0.481948
C       -4.398825    0.206986    0.529042
C       -4.051044    1.537945    0.294644
H       -3.785676   -1.855395    0.672581
H       -5.431246   -0.038434    0.756187
H       -4.801396    2.320417    0.337974
C       -1.313567   -2.548067   -0.965433
H       -0.483515   -3.252760   -1.026372
H       -2.234152   -3.096104   -0.736963
H       -1.429310   -2.033447   -1.920844
C       -0.642381    2.592856   -0.488133
H        0.282066    3.093426   -0.728930
N       -1.022521   -1.543368    0.107618
C       -0.856870   -2.243744    1.421978
H       -1.771259   -2.787189    1.683904
H       -0.029985   -2.950732    1.346076
H       -0.641198   -1.508306    2.198946
O       -0.541055    1.201871   -0.329878
C       -1.913945    3.005244   -0.298306
H       -2.256716    4.028572   -0.363646
Ni       0.620481   -0.504472   -0.340708
C        2.788218   -0.613218   -0.726370
C        1.960777   -1.819989   -0.439903
H        3.143431   -0.580427   -1.762378
H        2.072781    0.327731   -0.733853
H        2.147640   -2.318136    0.513943
H        1.805908   -2.518908   -1.263652
C        3.884844   -0.239144    0.282840
H        3.474250   -0.293308    1.299915
H        4.659897   -1.013661    0.217574
C        4.508995    1.140423    0.039855
H        3.725451    1.910591    0.108927
H        4.898600    1.187184   -0.986332
C        5.631670    1.464590    1.030653
H        6.446418    0.735160    0.957865
H        6.053700    2.455093    0.833971
H        5.265770    1.456078    2.064157

34
Ni-E-t_180, G=-862.996585 a.u.
C       -3.705478    2.277440   -0.031803
C       -2.350223    2.263270   -0.259700
C       -1.445977    1.147514   -0.239522
C       -4.628462    1.232207    0.287658
C       -1.924526   -0.169021    0.047667
C       -4.399637   -0.109689    0.457843
C       -3.141455   -0.765627    0.346628
H       -4.164759    3.260328   -0.107264
H       -1.864241    3.207522   -0.489884
H       -5.657421    1.558668    0.411208
H       -5.251343   -0.739333    0.700116
C       -1.535449   -2.351102    0.319996
H       -0.874593   -3.203314    0.339932
C       -2.860726   -2.173806    0.517435
H       -3.577973   -2.945986    0.758879
O       -0.204618    1.293892   -0.474483
O       -0.936696   -1.137954    0.030613
Ni       0.836041   -0.358331   -0.399739
C        2.977042   -0.664085   -0.689846
C        2.076167   -1.796147   -0.388446
H        3.364829   -0.678880   -1.714391
H        2.300622    0.329909   -0.773533
H        2.170946   -2.254938    0.598373
H        1.877314   -2.509936   -1.190033
C        4.042045   -0.274328    0.345476
H        3.591454   -0.280266    1.346647
H        4.798486   -1.070001    0.337487
C        4.708831    1.080006    0.074489
H        3.943445    1.870089    0.083021
H        5.139046    1.076726   -0.936425
C        5.800674    1.413760    1.096001
H        6.598586    0.662290    1.084005
H        6.255317    2.385317    0.878628
H        5.394673    1.455221    2.113658

32
Ni-E-t_181, G=-824.516025 a.u.
C       -2.008005   -2.180308    0.411580
C       -3.290848   -1.789991    0.606017
C       -3.360711   -0.353688    0.385121
C       -2.065319    0.012412    0.064582
C       -4.318971    0.679900    0.408102
C       -1.544715    1.269657   -0.247302
C       -2.527982    2.279616   -0.215597
C       -3.866834    1.967784    0.105318
H       -5.360301    0.492154    0.648226
H       -1.494316   -3.126860    0.462891
H       -4.102898   -2.451387    0.877562
H       -4.586531    2.783076    0.115959
O       -1.212300   -1.086826    0.072750
O       -0.257858    1.368074   -0.522972
H       -2.242898    3.302845   -0.441730
Ni       0.555143   -0.362264   -0.399935
C        2.684472   -0.736431   -0.700287
C        1.752778   -1.847406   -0.372321
H        3.093192   -0.797342   -1.715673
H        2.053927    0.269094   -0.815362
H        1.865701   -2.298801    0.616093
H        1.558697   -2.578325   -1.159471
C        3.758304   -0.368362    0.333314
H        3.296687   -0.335154    1.329036
H        4.490130   -1.187402    0.354542
C        4.472738    0.958271    0.047817
H        3.732412    1.770472    0.029220
H        4.917172    0.922737   -0.956992
C        5.560430    1.281061    1.077400
H        6.333774    0.503323    1.096178
H        6.050910    2.233676    0.849594
H        5.139575    1.356204    2.087409

32
Ni-E-t_182, G=-1209.268478 a.u.
C       -0.741488    2.278531   -0.537237
C       -2.004173    2.723672   -0.376669
C       -2.830870    1.579202   -0.039634
C       -1.955560    0.492688   -0.025133
C       -4.183574    1.337004    0.247347
C       -2.345306   -0.800676    0.253332
C       -3.679304   -1.051756    0.538233
C       -4.582621    0.030795    0.530337
H       -4.907252    2.145183    0.249800
H        0.197028    2.747279   -0.786728
H       -2.324794    3.750712   -0.484063
H       -5.625059   -0.171099    0.753769
O       -0.670110    0.887033   -0.325023
H       -4.020798   -2.056532    0.761582
Cl      -1.075824   -2.045429    0.218195
Ni       0.673894   -0.666336   -0.328575
C        2.838250   -0.721503   -0.689312
C        2.067515   -1.946857   -0.389938
H        3.196590   -0.681851   -1.723959
H        2.059697    0.191146   -0.733688
H        2.218849   -2.411687    0.586185
H        1.896780   -2.657224   -1.200219
C        3.886589   -0.250363    0.329265
H        3.468244   -0.323986    1.341457
H        4.718011   -0.965484    0.281282
C        4.407623    1.168728    0.072318
H        3.567328    1.878265    0.124030
H        4.803219    1.231201   -0.950643
C        5.492177    1.588185    1.069693
H        6.360197    0.921618    1.013614
H        5.840009    2.605053    0.863369
H        5.117262    1.564954    2.099576

32
Ni-E-t_183, G=-848.895899 a.u.
C       -1.038494    2.287664   -0.527143
C       -2.346628    2.553201   -0.323994
C       -3.003286    1.302322    0.016659
C       -1.982765    0.357000   -0.014303
C       -4.295012    0.849475    0.339002
C       -2.174419   -0.977505    0.249669
C       -3.428428   -1.449844    0.567845
C       -4.482150   -0.507566    0.606683
H       -5.134510    1.535057    0.380290
H       -0.180929    2.884320   -0.794359
H       -2.804231    3.529484   -0.405836
H       -5.475447   -0.865637    0.855993
O       -0.770449    0.915842   -0.340935
H       -3.597054   -2.499878    0.778788
F       -1.025326   -1.772357    0.166167
Ni       0.595502   -0.650670   -0.336493
C        2.752140   -0.817314   -0.678683
C        1.919196   -1.992311   -0.365828
H        3.113202   -0.801938   -1.713032
H        2.004121    0.134188   -0.743432
H        2.023078   -2.444077    0.622917
H        1.701897   -2.703889   -1.164332
C        3.808287   -0.366076    0.339333
H        3.382771   -0.414754    1.349936
H        4.615281   -1.109556    0.302940
C        4.377526    1.031949    0.068478
H        3.561586    1.769880    0.108751
H        4.779177    1.069414   -0.953309
C        5.471614    1.425259    1.066083
H        6.317140    0.729595    1.020801
H        5.853841    2.427673    0.850349
H        5.092056    1.425819    2.094511

36
Ni-E-t_184, G=-864.169832 a.u.
C       -0.781416    2.482267   -0.479490
C       -2.067300    2.844069   -0.281658
C       -2.821341    1.639387    0.017982
C       -1.883062    0.615875   -0.027681
C       -4.150515    1.288434    0.314743
C       -2.145085   -0.723215    0.193331
C       -3.456964   -1.072738    0.486238
C       -4.437445   -0.055393    0.541490
H       -4.933656    2.036927    0.366431
H        0.122189    3.018475   -0.722119
H       -2.447602    3.854478   -0.340858
H       -5.457012   -0.347042    0.771699
O       -0.625904    1.093012   -0.328432
O       -1.029120   -1.555844    0.088987
H       -3.742311   -2.101480    0.671725
C       -1.228140   -2.977511    0.290307
H       -1.604540   -3.149047    1.301676
H       -1.930632   -3.352892   -0.457785
H       -0.254409   -3.443238    0.164053
Ni       0.613405   -0.561707   -0.352654
C        2.770902   -0.698985   -0.710827
C        1.942770   -1.895229   -0.436226
H        3.129519   -0.652091   -1.744967
H        2.035546    0.247533   -0.729401
H        2.085357   -2.386375    0.528905
H        1.758021   -2.583922   -1.262695
C        3.843787   -0.300925    0.313248
H        3.424706   -0.377273    1.325021
H        4.640135   -1.053495    0.246172
C        4.431143    1.097674    0.087580
H        3.625908    1.844941    0.158050
H        4.827651    1.164993   -0.934750
C        5.536138    1.442054    1.091287
H        6.371581    0.736591    1.017693
H        5.931468    2.445869    0.907704
H        5.162104    1.412910    2.121380

38
Ni-E-t_185, G=-1168.985092 a.u.
C       -4.146698    1.686079    0.536038
C       -2.837218    1.926712    0.202185
C       -1.771030    1.015077   -0.111988
C       -4.874261    0.459166    0.671850
C       -1.974750   -0.393111    0.024304
C       -4.410377   -0.820816    0.561666
C       -3.063589   -1.215473    0.289952
H       -4.742095    2.578819    0.712534
H       -2.564518    2.976761    0.150171
H       -5.930048    0.572830    0.902357
H       -5.118935   -1.630435    0.714040
C       -1.253274   -2.526628    0.014006
H       -0.472477   -3.262337   -0.085509
C       -2.575758   -2.574346    0.267626
H       -3.163401   -3.466518    0.433544
O       -0.852470   -1.205695   -0.137227
P       -0.205865    1.496705   -0.715294
C        0.021312    3.311862   -0.439904
H        1.030627    3.566752   -0.775320
H       -0.684834    3.898452   -1.035153
H       -0.071684    3.583486    0.616266
Ni       0.954567   -0.442205   -0.467445
C        3.075386   -0.924269   -0.610961
C        2.093115   -1.995666   -0.413089
H        3.524851   -0.921972   -1.609918
H        2.465297    0.135340   -0.702747
H        2.067168   -2.478048    0.565743
H        1.886863   -2.659440   -1.253875
C        4.087045   -0.628594    0.505558
H        3.569710   -0.638936    1.473686
H        4.796313   -1.466435    0.519833
C        4.848367    0.690503    0.326298
H        4.131564    1.525077    0.314972
H        5.343176    0.693682   -0.654642
C        5.888389    0.924819    1.426564
H        6.639762    0.126920    1.438016
H        6.412911    1.873252    1.273841
H        5.419649    0.957582    2.417200

40
Ni-E-t_186, G=-1170.227469 a.u.
C        3.282800   -1.173174   -0.367523
C        2.116354   -0.444525   -0.132476
C        2.006225    0.937307   -0.072036
C        3.206260    1.635395   -0.272490
C        4.408835    0.947611   -0.513642
C        4.466702   -0.446629   -0.564389
H        3.215789    2.721126   -0.242447
H        5.318188    1.520789   -0.664228
H        5.408261   -0.952863   -0.751798
C       -0.071819    2.728266   -1.114740
H       -1.061949    3.164232   -0.947526
H        0.664161    3.536530   -1.169957
H       -0.084643    2.190546   -2.066852
C        1.567778   -2.612444   -0.092162
H        0.847407   -3.406276    0.018411
C        0.456010    2.641718    1.745728
H        1.173625    3.451918    1.582667
H       -0.523459    3.077326    1.967720
H        0.775749    2.048503    2.606946
O        1.043978   -1.314765    0.040095
C        2.893328   -2.569799   -0.334943
H        3.531699   -3.430933   -0.476488
P        0.321038    1.562083    0.257777
Ni      -0.717441   -0.505941    0.393109
C       -2.809656   -1.025291    0.740262
C       -1.811443   -2.081677    0.559852
H       -3.185531   -0.945650    1.766073
H       -2.220161    0.056277    0.697504
H       -1.834103   -2.644418   -0.375011
H       -1.511958   -2.661368    1.433727
C       -3.906648   -0.847402   -0.318573
H       -3.462111   -0.935917   -1.318461
H       -4.594309   -1.695716   -0.206541
C       -4.686000    0.468024   -0.199825
H       -3.991337    1.313966   -0.314965
H       -5.108205    0.550096    0.811162
C       -5.808580    0.584387   -1.235905
H       -6.539025   -0.224457   -1.120462
H       -6.343669    1.533155   -1.128923
H       -5.414354    0.535743   -2.257840

34
Ni-E-t_187, G=-1185.965239 a.u.
C        4.125555   -1.916662    0.166909
C        2.781873   -2.108113   -0.073114
C        1.708882   -1.163895   -0.141534
C        4.871740   -0.731106    0.421377
C        1.952658    0.218988    0.054697
C        4.421186    0.563582    0.493880
C        3.080857    1.001361    0.325729
H        4.718926   -2.827814    0.160685
H        2.470610   -3.135737   -0.239794
H        5.936873   -0.878809    0.577494
H        5.152922    1.340073    0.699687
C        1.292326    2.359700    0.187460
H        0.527368    3.118396    0.148010
C        2.623628    2.367399    0.404649
H        3.235540    3.236701    0.601457
O        0.855635    1.064119   -0.028406
S        0.125794   -1.728122   -0.464496
Ni      -0.922346    0.300054   -0.411310
C       -3.039504    0.742686   -0.678525
C       -2.083310    1.829933   -0.426700
H       -3.433995    0.735490   -1.700453
H       -2.410846   -0.302672   -0.738070
H       -2.128614    2.316517    0.549839
H       -1.846727    2.499754   -1.254979
C       -4.106335    0.430743    0.380652
H       -3.643772    0.450903    1.376013
H       -4.829416    1.256468    0.353519
C       -4.832265   -0.902395    0.161646
H       -4.101251   -1.723763    0.191321
H       -5.272005   -0.914943   -0.845100
C       -5.926981   -1.154429    1.203308
H       -6.692258   -0.370258    1.172551
H       -6.424563   -2.112380    1.022900
H       -5.512766   -1.179172    2.218161

32
Ni-E-t_188, G=-1147.515035 a.u.
C       -0.830105    2.282156   -0.545615
C       -2.103319    2.701943   -0.367698
C       -2.895149    1.537735   -0.020298
C       -1.999676    0.468942   -0.016782
C       -4.238909    1.263386    0.285736
C       -2.280313   -0.863672    0.257407
C       -3.630098   -1.104666    0.559246
C       -4.574701   -0.060692    0.569951
H       -4.988385    2.048388    0.300906
H        0.090203    2.779996   -0.808263
H       -2.447639    3.722083   -0.470647
H       -5.606706   -0.302805    0.810141
O       -0.723704    0.910828   -0.338074
H       -3.946990   -2.117897    0.787900
S       -0.979718   -2.062507    0.201519
Ni       0.614848   -0.657379   -0.337847
C        2.823338   -0.648819   -0.712306
C        2.025451   -1.887498   -0.404635
H        3.237464   -0.658857   -1.727804
H        2.097754    0.256833   -0.783919
H        2.232315   -2.361137    0.556723
H        1.918406   -2.610823   -1.213866
C        3.874787   -0.233995    0.326327
H        3.415972   -0.252835    1.323966
H        4.662382   -0.999778    0.332570
C        4.498688    1.142569    0.067744
H        3.705381    1.904989    0.067122
H        4.940185    1.158933   -0.938896
C        5.565647    1.520005    1.100631
H        6.389972    0.796613    1.100379
H        5.989704    2.508473    0.891988
H        5.145502    1.543554    2.113444

36
Ni-E-t_189, G=-1187.168381 a.u.
C       -0.579274    2.373021   -0.834398
C       -1.800537    2.912923   -0.641981
C       -2.655657    1.867320   -0.112865
C       -1.846749    0.733122   -0.029945
C       -3.990710    1.745475    0.302709
C       -2.254512   -0.507128    0.432229
C       -3.581469   -0.609126    0.858460
C       -4.431115    0.509953    0.780324
H       -4.667895    2.592432    0.262092
H        0.360719    2.752357   -1.202734
H       -2.072735    3.938718   -0.848667
H       -5.458908    0.405250    1.112530
O       -0.567658    1.016674   -0.465596
H       -3.957494   -1.547813    1.253348
S       -1.029657   -1.818363    0.499165
C       -1.517129   -2.873915   -0.932104
H       -0.759058   -3.655544   -1.018356
H       -2.484311   -3.328241   -0.709136
H       -1.568776   -2.287810   -1.850217
Ni       0.695667   -0.596049   -0.244415
C        2.878823   -0.728413   -0.555033
C        2.057824   -1.890976   -0.112498
H        3.281613   -0.858792   -1.565688
H        2.153208    0.183298   -0.752450
H        2.201885   -2.234577    0.913409
H        1.922798   -2.706722   -0.825163
C        3.920420   -0.175911    0.430162
H        3.461606   -0.074150    1.422532
H        4.707946   -0.934369    0.526885
C        4.536990    1.158895   -0.004958
H        3.740462    1.913182   -0.097687
H        4.975286    1.047546   -1.006241
C        5.605597    1.662524    0.970542
H        6.432554    0.948253    1.054605
H        6.023328    2.616885    0.635053
H        5.189871    1.813286    1.973755

38
Ni-E-t_190, G=-878.631390 a.u.
C       -3.541613   -0.639162    0.477276
C       -3.383292   -1.984658    0.473549
C       -1.351328   -1.106015    0.025066
H       -4.098806   -2.774848    0.642232
N       -2.042752   -2.249076    0.196446
N       -2.285481   -0.109786    0.200391
C       -1.501294   -3.606291    0.109283
H       -1.659318   -4.126004    1.057847
H       -2.002969   -4.151524   -0.694499
H       -0.437243   -3.543487   -0.100226
H       -4.419187   -0.037583    0.649540
C       -1.877662    1.235258    0.082866
C       -2.734849    2.319058    0.239041
N       -0.565718    1.365077   -0.198321
C       -2.199474    3.598813    0.095223
H       -3.785009    2.177054    0.464898
C       -0.063214    2.606176   -0.334234
C       -0.843379    3.749189   -0.195800
H       -2.839915    4.467476    0.210284
H        0.995620    2.669920   -0.560217
H       -0.395068    4.729018   -0.314233
Ni       0.353871   -0.412376   -0.355205
C        2.485905   -0.831329   -0.779609
C        1.474396   -1.915033   -0.562117
H        2.849881   -0.799358   -1.812397
H        1.943093    0.208535   -0.721531
H        1.610500   -2.505361    0.346790
H        1.237528   -2.530255   -1.431798
C        3.629862   -0.718208    0.239854
H        3.213536   -0.761865    1.255351
H        4.260940   -1.608885    0.124372
C        4.484749    0.544539    0.078300
H        3.845545    1.433169    0.197697
H        4.881434    0.586170   -0.945528
C        5.641962    0.611755    1.080116
H        6.318864   -0.241880    0.959684
H        6.230278    1.524521    0.941615
H        5.274945    0.603675    2.113349

40
Ni-E-t_191, G=-954.840854 a.u.
C       -3.104089   -0.932837    0.341603
C       -2.873166   -2.286348    0.372793
C       -0.858315   -1.311688   -0.039586
H       -3.546643   -3.112887    0.537392
N       -1.513876   -2.481562    0.140281
N       -1.847078   -0.379549    0.087409
C       -0.894644   -3.807782    0.097933
H       -1.047799   -4.316163    1.053280
H       -1.341323   -4.397633   -0.706622
H        0.170263   -3.685271   -0.085326
C       -1.605744    0.974410   -0.030030
C       -2.680554    1.864355    0.113455
N       -0.327412    1.298104   -0.277640
C       -2.353099    3.226386   -0.020759
C       -0.049897    2.607894   -0.400428
C       -1.035068    3.593399   -0.277967
H       -3.127327    3.981948    0.076226
H        0.984120    2.866490   -0.600945
H       -0.760173    4.636680   -0.385487
C       -3.999166    1.316458    0.379566
H       -4.828924    2.007155    0.490309
C       -4.207191   -0.025233    0.489749
H       -5.195274   -0.425135    0.688103
Ni       0.782770   -0.429159   -0.384643
C        2.955962   -0.649986   -0.742331
C        2.042728   -1.819183   -0.537322
H        3.345543   -0.598043   -1.764932
H        2.317656    0.336012   -0.715155
H        2.196277   -2.382283    0.385822
H        1.880168   -2.463201   -1.403093
C        4.054720   -0.419474    0.306840
H        3.614557   -0.487318    1.310866
H        4.767708   -1.249904    0.223246
C        4.794607    0.914224    0.148567
H        4.073293    1.741507    0.234589
H        5.216254    0.977633   -0.864114
C        5.910429    1.101747    1.181581
H        6.665952    0.312337    1.095164
H        6.416624    2.062688    1.044383
H        5.514963    1.074845    2.203962

36
Ni-E-t_192, G=-840.103614 a.u.
C       -3.635380   -0.088346    0.516898
C       -1.764405    1.580986    0.079759
C       -2.248717    2.873156    0.189212
C       -3.635162   -1.451916    0.516688
C       -1.533584   -0.779748    0.030935
H       -4.430857   -2.157226    0.699958
N       -2.342312   -1.857934    0.216421
N       -2.346004    0.300106    0.218626
C       -1.923045   -3.248914    0.133774
H       -1.995888   -3.729750    1.114981
H       -2.553973   -3.789838   -0.578461
H       -0.889798   -3.273445   -0.205120
C       -0.046036    2.853020   -0.326207
H        0.978623    3.106311   -0.567728
C       -1.120779    3.699097   -0.077148
H       -1.104939    4.781633   -0.084469
H       -4.428056    0.620157    0.697337
H       -3.257341    3.188398    0.423634
N       -0.439862    1.543322   -0.229986
Ni       0.238735   -0.274225   -0.376908
C        2.327192   -0.876270   -0.798352
C        1.228269   -1.880909   -0.578822
H        2.716426   -0.894538   -1.823267
H        1.883109    0.203351   -0.762020
H        1.340978   -2.489103    0.323050
H        0.976175   -2.490275   -1.450222
C        3.464965   -0.854085    0.233206
H        3.029825   -0.847043    1.241812
H        4.022555   -1.796459    0.141589
C        4.426459    0.330505    0.078404
H        3.861673    1.268802    0.174850
H        4.846295    0.327389   -0.937723
C        5.566195    0.314195    1.102402
H        6.170471   -0.596690    1.009340
H        6.234145    1.172413    0.968546
H        5.177422    0.351136    2.127410

38
Ni-E-t_193, G=-916.306444 a.u.
C        3.205109    0.548831    0.358141
C        1.537117   -1.148256   -0.061281
C        2.445553   -2.195856    0.052592
C        3.801022   -1.828785    0.335196
C        4.175299   -0.503924    0.484229
C        3.104974    1.933284    0.417687
C        1.003411    1.161018   -0.031644
H        4.565624   -2.595204    0.437779
H        5.206098   -0.243685    0.697765
H        3.848401    2.691824    0.603609
N        1.770643    2.265004    0.179085
N        1.901357    0.154284    0.084505
C        1.269761    3.631279    0.158981
H        1.438027    4.111660    1.128098
H        1.776330    4.209769   -0.620110
H        0.201119    3.600473   -0.049669
C        0.324701   -2.864084   -0.398503
H       -0.571805   -3.434248   -0.607030
C        1.609066   -3.346625   -0.177781
H        1.906678   -4.387229   -0.181967
N        0.270578   -1.472478   -0.326347
Ni      -0.692699    0.333529   -0.405896
C       -2.861943    0.650212   -0.758367
C       -1.893697    1.780131   -0.538858
H       -3.277151    0.644875   -1.773181
H       -2.279500   -0.359675   -0.759997
H       -2.038993    2.343253    0.386742
H       -1.725653    2.434622   -1.396866
C       -3.959648    0.461186    0.299464
H       -3.499413    0.480551    1.296662
H       -4.631133    1.329432    0.249604
C       -4.772082   -0.828397    0.130882
H       -4.093814   -1.692021    0.183955
H       -5.217175   -0.848505   -0.874195
C       -5.876196   -0.981808    1.182185
H       -6.590239   -0.150495    1.132278
H       -6.437016   -1.911908    1.037520
H       -5.457548   -0.999202    2.195863

35
Ni-E-t_194, G=-822.905646 a.u.
C       -2.363302   -0.566216    0.234028
C       -3.518368   -1.307404    0.526229
C       -3.135215   -2.659123    0.507863
C       -1.765705   -2.688718    0.206134
N       -1.301401   -1.430257    0.041488
H       -4.507272   -0.913529    0.725467
H       -3.767860   -3.518366    0.690213
H       -1.109908   -3.543127    0.102840
C       -2.077378    0.829892    0.100400
C       -3.012711    1.874938    0.254826
N       -0.770898    1.117345   -0.203909
C       -2.606781    3.188351    0.097946
H       -4.042092    1.631301    0.495543
C       -0.395107    2.399564   -0.352926
C       -1.267207    3.469282   -0.213730
H       -3.323305    3.996972    0.215755
H        0.652033    2.561630   -0.593935
H       -0.912633    4.485721   -0.344450
Ni       0.294835   -0.561732   -0.354960
C        2.437606   -0.843288   -0.778636
C        1.511810   -1.993297   -0.545735
H        2.806664   -0.789269   -1.809694
H        1.812593    0.158894   -0.732664
H        1.673942   -2.559266    0.373850
H        1.303059   -2.633052   -1.404249
C        3.566177   -0.624081    0.238709
H        3.151482   -0.702244    1.252562
H        4.278355   -1.453288    0.129658
C        4.303617    0.711135    0.081202
H        3.585250    1.536611    0.195117
H        4.701071    0.789138   -0.940849
C        5.444398    0.887988    1.088726
H        6.197100    0.098092    0.977077
H        5.949388    1.850960    0.953885
H        5.071832    0.847570    2.119506

35
Ni-E-t_195, G=-843.145329 a.u.
C       -0.156937    2.867337   -0.280199
C       -1.268175    3.612593   -0.054869
C       -2.348665    2.699811    0.170227
C       -1.837472    1.438072    0.070041
O       -0.480739    1.527694   -0.208372
H        0.876270    3.090753   -0.493764
H       -1.321550    4.691911   -0.048274
H       -3.375995    2.962601    0.379429
C       -2.340947    0.083554    0.175683
C       -3.683562   -0.199560    0.452329
N       -1.430692   -0.914646   -0.010940
C       -4.094831   -1.524065    0.537585
H       -4.386302    0.613510    0.596527
C       -1.841089   -2.196321    0.073871
C       -3.157937   -2.542676    0.345025
H       -5.132500   -1.760060    0.751284
H       -1.082427   -2.952411   -0.082202
H       -3.437437   -3.588553    0.402822
Ni       0.357282   -0.331386   -0.380190
C        2.433125   -0.931879   -0.781497
C        1.337042   -1.919579   -0.583779
H        2.800244   -0.904567   -1.813251
H        1.958376    0.153262   -0.714408
H        1.372836   -2.510557    0.334085
H        1.015924   -2.489593   -1.457380
C        3.571747   -0.902268    0.248990
H        3.145500   -0.940714    1.260161
H        4.147727   -1.827377    0.117583
C        4.501032    0.310200    0.114236
H        3.915198    1.232741    0.247737
H        4.905760    0.346422   -0.906508
C        5.653451    0.287512    1.123432
H        6.278909   -0.602447    0.989512
H        6.295432    1.165980    1.004798
H        5.280202    0.282482    2.154292

37
Ni-E-t_196, G=-919.331847 a.u.
C       -3.946691    1.724908    0.222832
C       -2.568591    1.862529   -0.014004
C       -1.641758    0.810968   -0.075281
C       -4.672606    0.551643    0.441526
C       -1.763777   -0.559023    0.060696
C       -4.254370   -0.789935    0.487201
C       -2.972326   -1.320095    0.322503
H       -4.520124    2.648522    0.237421
H       -5.736876    0.699898    0.602730
H       -5.042669   -1.515367    0.677378
O       -0.382906    1.299825   -0.323079
N       -0.693262   -1.376158   -0.046034
C       -1.164963   -2.655974    0.138482
H       -0.484789   -3.495953    0.097174
C       -0.505287    2.685805   -0.422728
C       -1.787809    3.063701   -0.245143
H       -2.161549    4.077822   -0.271556
H        0.413147    3.216432   -0.619547
C       -2.530205   -2.671957    0.363679
H       -3.143074   -3.545483    0.537357
Ni       0.934367   -0.486148   -0.392332
C        3.097488   -0.684833   -0.715740
C        2.200535   -1.857256   -0.495469
H        3.487947   -0.639451   -1.738263
H        2.431906    0.291047   -0.711204
H        2.309642   -2.389632    0.451322
H        2.013999   -2.514698   -1.345662
C        4.180657   -0.406918    0.337372
H        3.736244   -0.474087    1.339175
H        4.915700   -1.219064    0.266858
C        4.883762    0.944605    0.162281
H        4.139339    1.752472    0.234241
H        5.307860    1.005267   -0.849431
C        5.989410    1.175593    1.197339
H        6.766747    0.406450    1.123970
H        6.468997    2.148208    1.048600
H        5.590541    1.151698    2.218343

33
Ni-E-t_197, G=-804.630116 a.u.
C       -0.639913    2.739313   -0.308197
C       -1.814861    3.367956   -0.063003
C       -2.799697    2.358733    0.208366
C       -2.177822    1.143258    0.116251
O       -0.834188    1.368687   -0.204274
H        0.360729    3.054784   -0.554801
H       -1.973829    4.437678   -0.072341
H       -3.842242    2.516733    0.442632
C       -2.491209   -0.247769    0.247044
C       -3.666739   -0.939311    0.546503
N       -1.461855   -1.153741    0.046919
C       -3.336397   -2.311515    0.526658
H       -4.634811   -0.500100    0.751270
C       -1.979696   -2.400038    0.217515
H       -4.004494   -3.142244    0.714700
H       -1.357625   -3.278336    0.109993
Ni       0.186412   -0.413359   -0.360649
C        2.312447   -0.818862   -0.787958
C        1.301569   -1.900389   -0.546661
H        2.683546   -0.806406   -1.819436
H        1.765256    0.217898   -0.749979
H        1.418666   -2.470674    0.376899
H        1.038374   -2.525847   -1.400647
C        3.454495   -0.686355    0.229289
H        3.034125   -0.719457    1.243223
H        4.093830   -1.573822    0.128590
C        4.301166    0.580645    0.058389
H        3.654706    1.464582    0.163581
H        4.703508    0.614480   -0.964057
C        5.452699    0.670173    1.065150
H        6.136507   -0.180946    0.961261
H        6.036240    1.586075    0.921028
H        5.078227    0.671324    2.095950

17
Ni-F-c_031, G=-924.877431 a.u., freq(imag)=i86.43
C        2.634392    0.364546    0.372068
H        3.559453    0.873705    0.609153
C        2.517170   -0.948374    0.270465
H        3.285490   -1.698668    0.399817
F        1.293638   -1.508818   -0.039623
Cl       1.255683    1.416042    0.115986
Ni      -0.357037   -0.348401   -0.361440
C       -2.560004   -0.147968   -0.126174
C       -1.908012    0.851771   -0.841625
H       -3.065259   -0.930364   -0.689728
H       -1.121235   -1.512189   -0.736983
H       -1.674411    1.799389   -0.357340
H       -1.937225    0.850365   -1.930022
C       -2.866780   -0.096379    1.338285
H       -2.298722    0.675115    1.865221
H       -3.937489    0.129347    1.448329
H       -2.703507   -1.066402    1.818606

17
Ni-F-c_032, G=-863.131847 a.u., freq(imag)=i63.21
C        2.436560    0.552781    0.401100
H        3.330659    1.107339    0.676521
C        2.525494   -0.770494    0.335025
H        3.343270   -1.455979    0.496808
F        1.358108   -1.481987   -0.029697
S        0.975634    1.465891    0.061855
Ni      -0.283688   -0.384996   -0.391241
C       -2.372402   -0.229288   -0.065576
C       -1.865974    0.795126   -0.862023
H       -2.902378   -1.044602   -0.548626
H       -0.961836   -1.644238   -0.792956
H       -1.668386    1.775567   -0.440417
H       -1.960033    0.741646   -1.944099
C       -2.577962   -0.109334    1.421164
H       -1.975610    0.695771    1.850945
H       -3.638719    0.100127    1.622272
H       -2.331128   -1.044851    1.933750

21
Ni-F-c_033, G=-902.771262 a.u., freq(imag)=i26.84
C        2.527038    0.153266   -0.028917
H        3.494600    0.637727   -0.118035
C        2.442661   -1.066840    0.478771
H        3.226843   -1.714326    0.848599
F        1.206406   -1.685863    0.583345
S        1.101387    0.996880   -0.683785
C        0.965228    2.424136    0.472378
H        0.124198    3.027237    0.122435
H        0.797548    2.086940    1.495719
H        1.878663    3.018466    0.404196
Ni      -0.465414   -0.759467   -0.130680
C       -2.574158   -0.199659    0.096262
C       -2.072050   -0.068718   -1.189605
H       -3.099973   -1.117698    0.348936
H       -1.190008   -1.990228    0.122483
H       -1.786416    0.906827   -1.576871
H       -2.236698   -0.854900   -1.923851
C       -2.688919    0.909653    1.095821
H       -2.118031    1.797762    0.811589
H       -3.748300    1.195151    1.168076
H       -2.389463    0.583804    2.097953

21
Ni-F-c_034, G=-534.733303 a.u., freq(imag)=i182.56
C        2.203340    0.731173    0.210905
H        3.005348    1.464010    0.321537
C        2.466991   -0.717451    0.416383
H        3.465447   -1.077280    0.690711
N        0.995032    1.031875   -0.097021
O        1.539914   -1.516471    0.274739
C        0.663247    2.443833   -0.318801
H       -0.386601    2.542337   -0.589023
H        0.851820    3.021724    0.592785
H        1.278513    2.853986   -1.127145
Ni      -0.166597   -0.714724   -0.224047
C       -2.318782   -0.326336    0.137644
C       -1.886439   -0.013846   -1.133446
H       -2.727938   -1.319949    0.308562
H       -0.726810   -2.047777   -0.304226
H       -1.678381    1.015991   -1.414535
H       -2.017646   -0.722966   -1.947873
C       -2.471105    0.640263    1.271438
H       -2.011113    1.611496    1.070707
H       -3.544992    0.802405    1.442267
H       -2.070981    0.231130    2.206039

25
Ni-F-c_035, G=-840.756458 a.u., freq(imag)=i39.18
C       -2.291044   -0.746168    0.315129
H       -3.207228   -1.283203    0.545331
C       -2.318610    0.709537    0.334038
H       -3.264804    1.209535    0.553851
N       -1.266856    1.423469    0.095275
C       -0.934465   -3.275042   -0.057375
H       -0.638125   -3.675977   -1.032665
H       -0.244957   -3.673203    0.695211
H       -1.951655   -3.600618    0.175057
C       -1.390954    2.884378    0.116769
H       -0.712209    3.290095    0.872163
H       -1.086235    3.281251   -0.855861
H       -2.417651    3.195134    0.337062
P       -0.821000   -1.440114   -0.087887
Ni       0.452588    0.576374   -0.301803
C        2.658885    0.354643    0.058778
C        2.230949   -0.248243   -1.098474
H        3.029702    1.375611    0.002029
H        0.990085    1.926194   -0.395207
H        2.086490   -1.323984   -1.142683
H        2.288810    0.278552   -2.048930
C        2.853371   -0.340480    1.372177
H        2.430293   -1.349352    1.379391
H        3.931367   -0.420203    1.570432
H        2.427844    0.237395    2.200428

21
Ni-F-c_036, G=-857.706094 a.u., freq(imag)=i70.14
C       -2.569279   -0.803805    0.150927
H       -3.570365   -1.219104    0.259566
C       -2.397270    0.643993    0.179605
H       -3.276623    1.278613    0.306456
N       -1.214368    1.141580    0.053541
C       -1.075310    2.593751    0.080760
H       -0.399290    2.871323    0.897005
H       -0.621359    2.923214   -0.860135
H       -2.034630    3.101895    0.218066
S       -1.280622   -1.804095   -0.040885
Ni       0.298178   -0.233705   -0.152896
C        2.519240    0.338067    0.467478
C        1.904928    1.094728   -0.501021
H        2.344250    0.612214    1.509876
H        1.177703   -1.380540   -0.293736
H        2.146854    0.940789   -1.552574
H        1.439286    2.037330   -0.235173
C        3.583738   -0.690416    0.240649
H        3.652641   -0.997206   -0.805668
H        4.541766   -0.236570    0.533237
H        3.445043   -1.571675    0.873159

21
Ni-F-c_037, G=-919.911960 a.u., freq(imag)=i101.28
C        2.546811   -0.390436    0.464322
H        3.557632   -0.730254    0.617917
C        2.058774    0.872022    0.442352
H        2.749711    1.659092    0.757745
N        0.816558    1.233993    0.039665
C        0.490241    2.645482    0.169053
H       -0.097777    2.990211   -0.689136
H       -0.091972    2.866542    1.079588
H        1.397600    3.264286    0.210639
Cl       1.412794   -1.647283   -0.089363
Ni      -0.349373   -0.199958   -0.488334
C       -2.418048   -0.399213   -0.079828
C       -2.048772    0.867779   -0.533628
H       -2.924583   -1.068408   -0.769127
H       -0.960475   -1.343884   -1.199390
H       -1.909407    1.677956    0.174224
H       -2.231319    1.152720   -1.567698
C       -2.561569   -0.754462    1.377797
H       -2.006035   -0.066361    2.021992
H       -3.623668   -0.710543    1.660554
H       -2.215290   -1.773706    1.577139

21
Ni-F-c_038, G=-559.547983 a.u., freq(imag)=i684.50
C        1.843100   -1.853171    0.075748
H        2.448681   -2.750277    0.075246
C        2.298250   -0.598466   -0.068653
H        3.377077   -0.492986   -0.200168
N        1.530014    0.551458   -0.049833
C        2.314262    1.773856   -0.222264
H        1.656993    2.645269   -0.196784
H        3.059032    1.884816    0.580333
H        2.852735    1.777303   -1.182870
F        0.517827   -2.107111    0.248843
Ni      -0.274315    0.542072   -0.031804
C       -2.371998    0.459600   -0.159270
C       -1.866530    0.608435    1.145761
H       -2.809867    1.342483   -0.623705
H       -1.085256    0.607580   -1.270629
H       -1.788591   -0.255547    1.804290
H       -1.876543    1.580850    1.634169
C       -2.929827   -0.860636   -0.653934
H       -2.372884   -1.706542   -0.240532
H       -3.977604   -0.953038   -0.338419
H       -2.897028   -0.931820   -1.745484

29
Ni-F-c_039, G=-594.221239 a.u., freq(imag)=i44.04
C        2.267599   -0.612682    0.332663
H        3.232153   -1.093205    0.520422
C        2.175542    0.737321    0.351000
H        2.981549    1.423094    0.593987
N        1.192107   -1.404915    0.108249
N        0.851828    1.302224    0.095470
C        1.405771   -2.826222   -0.081366
H        1.452619   -3.117731   -1.143488
H        2.349697   -3.144061    0.388157
H        0.593695   -3.401674    0.377450
C        0.919935    2.221849   -1.065537
H       -0.054750    2.681636   -1.256160
H        1.652577    3.021876   -0.880454
H        1.233179    1.655545   -1.944783
C        0.398714    2.042001    1.297522
H        1.110062    2.842950    1.549932
H       -0.583438    2.497573    1.130669
H        0.339903    1.346937    2.137501
Ni      -0.336159   -0.399483   -0.287579
C       -2.529536   -0.362285   -0.319381
C       -1.970614    0.775105   -0.858483
H       -2.883601   -1.135012   -0.995339
H       -0.937716   -1.700794   -0.582827
H       -1.904174    1.681989   -0.266013
H       -1.878187    0.890337   -1.936072
C       -3.020160   -0.477372    1.100482
H       -2.610028    0.310807    1.739325
H       -4.116431   -0.395576    1.117800
H       -2.755700   -1.446631    1.534666

25
Ni-F-c_040, G=-574.797436 a.u., freq(imag)=i100.39
C        2.325999    0.036546    0.619674
H        3.307411   -0.254410    0.966301
C        1.787096    1.268433    0.510924
H        2.362309    2.132416    0.849714
N        0.549822    1.456332   -0.034154
C        0.027702    2.806981   -0.014177
H       -0.616177    2.987533   -0.882666
H       -0.567988    3.033501    0.889188
H        0.840242    3.548075   -0.054268
O        1.455490   -1.016845    0.240515
C        2.113552   -2.119295   -0.400801
H        2.908183   -2.487655    0.259117
H        1.364992   -2.895745   -0.553075
H        2.543638   -1.811827   -1.360183
Ni      -0.280061   -0.220758   -0.395732
C       -2.314563   -0.751724   -0.139059
C       -2.127461    0.542935   -0.623234
H       -2.647957   -1.518634   -0.831480
H       -0.619706   -1.548054   -0.981016
H       -2.178092    1.388723    0.054606
H       -2.274037    0.759979   -1.679072
C       -2.526667   -1.072333    1.319206
H       -2.141001   -0.281173    1.969445
H       -3.602862   -1.185389    1.517063
H       -2.043871   -2.014957    1.596574

29
Ni-F-c_041, G=-880.868351 a.u., freq(imag)=i46.27
C        0.791682    2.112125    0.417233
H        0.841269    3.179347    0.665312
C        1.962568    1.377929    0.459274
H        2.914258    1.824784    0.725426
N       -0.414987    1.619645    0.096079
C       -1.523862    2.555245    0.098540
H       -2.332038    2.230819    0.772151
H       -1.207918    3.552630    0.437325
H       -1.965748    2.679896   -0.902099
C        2.314445   -1.420142    1.386866
H        2.180941   -2.469834    1.106258
H        3.375768   -1.233172    1.587383
H        1.744886   -1.222313    2.299044
C        2.770686   -0.808589   -1.386996
H        3.826171   -0.617982   -1.161151
H        2.636659   -1.871319   -1.612340
H        2.487720   -0.222959   -2.265949
P        1.702961   -0.310406    0.039165
Ni      -0.450225   -0.307779   -0.331789
C       -2.401343   -1.399104   -0.221998
C       -2.478592   -0.306061   -1.040529
H       -2.207814   -2.372614   -0.661805
H       -0.119111   -1.735798   -0.607047
H       -2.897523    0.627601   -0.686970
H       -2.329372   -0.403876   -2.113646
C       -2.806563   -1.404013    1.227433
H       -2.927320   -0.389252    1.618751
H       -3.761162   -1.936146    1.347068
H       -2.066998   -1.927760    1.843412

25
Ni-F-c_042, G=-897.802856 a.u., freq(imag)=i63.56
C       -2.300906    0.796526   -0.653514
H       -3.274770    0.994679   -1.081874
C       -1.376745    1.764202   -0.357456
H       -1.687101    2.809194   -0.466707
N       -0.113877    1.529800    0.041811
C        0.693998    2.693104    0.360347
H        1.002760    2.710610    1.416342
H        1.610862    2.734289   -0.247942
H        0.144668    3.625999    0.170537
S       -1.717457   -0.857587   -0.571163
C       -2.510277   -1.555703    0.948049
H       -3.588265   -1.605229    0.776583
H       -2.112448   -2.561518    1.104397
H       -2.296139   -0.922900    1.810723
Ni       0.343083   -0.365133    0.181744
C        2.423613   -1.036194    0.147920
C        2.201714   -0.017642    1.050086
H        2.476524   -2.057224    0.512858
H        0.420103   -1.842267    0.297659
H        2.447746    1.005321    0.795279
H        2.052746   -0.237589    2.105063
C        2.918491   -0.824010   -1.257979
H        2.796294    0.214449   -1.579942
H        3.986205   -1.080828   -1.314444
H        2.391608   -1.472174   -1.966140

25
Ni-F-c_043, G=-959.569402 a.u., freq(imag)=i88.44
C       -2.449496   -1.101884    0.153100
H       -3.340812   -1.710114    0.239745
C       -2.404259    0.221779    0.179413
H       -3.332297    0.781238    0.297527
N       -1.188174    1.005189    0.053883
C       -1.070282    1.853125    1.282461
H       -0.192278    2.496420    1.199284
H       -1.956141    2.489429    1.402692
H       -0.968926    1.209171    2.158534
C       -1.340757    1.879538   -1.154455
H       -0.468201    2.527522   -1.247272
H       -1.423917    1.253270   -2.044933
H       -2.236874    2.506643   -1.067664
Cl      -0.968891   -2.036387   -0.040408
Ni       0.474612   -0.270624   -0.147329
C        2.566596    0.370701    0.452286
C        1.905171    1.161868   -0.472434
H        2.371637    0.561509    1.509401
H        1.479650   -1.301778   -0.335954
H        2.184292    1.116583   -1.524497
H        1.400925    2.063720   -0.141198
C        3.752018   -0.504579    0.168148
H        3.848752   -0.745031   -0.893245
H        4.645745    0.055866    0.478728
H        3.733741   -1.428023    0.752725

25
Ni-F-c_044, G=-599.200443 a.u., freq(imag)=i94.04
C        2.128803    1.600779    0.124996
H        2.786929    2.455603    0.192607
C        2.401664    0.309144    0.184333
H        3.427261   -0.028425    0.321618
N        1.359198   -0.694247    0.064905
C        1.365180   -1.530686    1.303928
H        0.602562   -2.308108    1.220016
H        2.340564   -2.014013    1.442774
H        1.150407   -0.900896    2.169772
C        1.660567   -1.548007   -1.127038
H        0.902635   -2.328797   -1.212876
H        1.649156   -0.931331   -2.027963
H        2.644980   -2.021889   -1.025254
F        0.807608    1.980192   -0.054365
Ni      -0.427021    0.380450   -0.171062
C       -2.412196   -0.418432    0.454566
C       -1.698719   -1.169620   -0.472231
H       -2.182787   -0.573780    1.510745
H       -1.512413    1.310683   -0.403584
H       -2.004359   -1.170629   -1.517787
H       -1.109938   -2.018583   -0.137949
C       -3.684851    0.328520    0.181737
H       -3.826761    0.538211   -0.880981
H       -4.510858   -0.313003    0.521862
H       -3.746328    1.260171    0.749945

25
Ni-F-c_045, G=-574.827854 a.u., freq(imag)=i48.53
C        2.023029   -1.427246    0.371765
H        2.808482   -2.153482    0.606591
C        2.275518   -0.104900    0.428595
H        3.230737    0.343393    0.689205
O        0.857306   -1.939624    0.039407
N        1.167422    0.787687    0.097529
C        1.529413    1.619679   -1.075416
H        1.723916    0.964231   -1.926587
H        0.717210    2.309101   -1.325863
H        2.435233    2.208729   -0.867419
C        0.868528    1.656651    1.258849
H        0.592757    1.029879    2.109398
H        1.749482    2.256234    1.533710
H        0.046650    2.343112    1.028713
Ni      -0.372298   -0.598275   -0.335643
C       -2.465276   -0.000135   -0.252314
C       -1.687895    0.893551   -0.956972
H       -3.052170   -0.725276   -0.807471
H       -1.247831   -1.719924   -0.670152
H       -1.345051    1.810029   -0.488037
H       -1.658239    0.862746   -2.043802
C       -2.836652    0.144022    1.199584
H       -2.210219    0.878376    1.714556
H       -3.883118    0.471484    1.278571
H       -2.753901   -0.813477    1.724093

29
Ni-F-c_046, G=-614.476584 a.u., freq(imag)=i86.59
C       -2.229695    1.036606   -0.220874
H       -3.049719    1.736913   -0.336255
C       -2.351885   -0.284623   -0.185352
H       -3.319443   -0.771034   -0.281464
O       -0.965352    1.589936   -0.147990
N       -1.176807   -1.126610   -0.027062
C       -1.074426   -2.024715   -1.215732
H       -0.958001   -1.420449   -2.117823
H       -0.211634   -2.685834   -1.105857
H       -1.975420   -2.644021   -1.312665
C       -0.893337    3.002451    0.198414
H       -1.582979    3.554728   -0.444451
H       -1.149427    3.135397    1.252327
H        0.131931    3.309225    0.008285
C       -1.345535   -1.943179    1.213004
H       -0.492717   -2.613949    1.332144
H       -1.407892   -1.279307    2.077521
H       -2.260849   -2.546011    1.155504
Ni       0.424078    0.218313    0.088408
C        2.521318   -0.427964   -0.421680
C        1.857755   -1.188966    0.524324
H        2.352155   -0.669737   -1.472660
H        1.399156    1.291463    0.196866
H        2.115155   -1.092327    1.578304
H        1.369050   -2.110154    0.226516
C        3.695407    0.469203   -0.152829
H        3.759199    0.767106    0.896457
H        4.601122   -0.101079   -0.404782
H        3.688993    1.360212   -0.785689

33
Ni-F-c_047, G=-920.529634 a.u., freq(imag)=i75.98
C       -1.761251   -1.668714    0.198103
H       -2.292902   -2.616031    0.299620
C       -2.382326   -0.491234    0.243658
H       -3.460611   -0.452682    0.385848
N       -0.318258   -1.814979    0.004572
P       -1.365009    1.000801    0.056398
C        0.218859   -2.592128    1.170687
H       -0.323318   -3.540905    1.275817
H        1.277318   -2.791513    1.004464
H        0.096735   -2.005144    2.082839
C       -0.108013   -2.608351   -1.252897
H        0.957394   -2.804666   -1.372646
H       -0.654794   -3.558493   -1.197003
H       -0.471140   -2.033961   -2.107035
C       -1.757602    2.047566    1.525396
H       -1.215396    2.996281    1.454310
H       -2.829560    2.263197    1.582745
H       -1.445806    1.538564    2.441769
C       -2.113482    1.929560   -1.351561
H       -3.170776    2.145046   -1.166146
H       -1.583528    2.877901   -1.488230
H       -2.022245    1.347793   -2.273033
Ni       0.683734   -0.071270   -0.153116
C        2.479483    1.192817    0.369489
C        1.739945    1.695558   -0.676843
H        2.180065    1.479946    1.379716
H        1.875823   -0.920797   -0.303555
H        2.071640    1.546153   -1.703287
H        1.022788    2.491583   -0.512183
C        3.840912    0.566739    0.257614
H        4.053026    0.217209   -0.755590
H        4.579757    1.337975    0.519185
H        3.974780   -0.259952    0.959788

25
Ni-F-c_048, G=-897.816481 a.u., freq(imag)=i44.08
C        2.447114   -0.742240    0.387273
H        3.441208   -1.120118    0.621582
C        2.228255    0.575744    0.398998
H        2.998569    1.311712    0.629768
N        0.909270    1.123044    0.087779
C        1.047964    2.018818   -1.090275
H        0.091915    2.493867   -1.322350
H        1.792155    2.805385   -0.895176
H        1.374488    1.425161   -1.946422
C        0.447695    1.901234    1.264686
H       -0.517995    2.370179    1.057391
H        0.348535    1.226327    2.117333
H        1.168873    2.692846    1.518051
S        1.217852   -1.934553    0.006448
Ni      -0.396698   -0.480001   -0.338894
C       -2.586747   -0.264106   -0.232426
C       -1.996089    0.765836   -0.927244
H       -3.016383   -1.087867   -0.794456
H       -1.038920   -1.750527   -0.668901
H       -1.831773    1.725558   -0.447423
H       -1.955830    0.750446   -2.013993
C       -2.975554   -0.207860    1.220797
H       -2.507134    0.633705    1.740181
H       -4.066064   -0.097374    1.305960
H       -2.700432   -1.132283    1.739002

29
Ni-F-c_049, G=-937.468732 a.u., freq(imag)=i63.41
C       -2.499127    0.348574   -0.353341
H       -3.517389    0.697710   -0.498590
C       -2.209699   -0.934249   -0.155040
H       -2.996688   -1.688638   -0.123813
N       -0.854509   -1.431694    0.031223
C       -0.553144   -2.376423   -1.089345
H        0.441749   -2.803576   -0.947571
H       -1.283260   -3.195576   -1.118389
H       -0.583846   -1.834929   -2.037035
C       -0.833340   -2.169480    1.332897
H        0.145177   -2.626880    1.481781
H       -1.033232   -1.470257    2.147367
H       -1.593943   -2.960904    1.342070
S       -1.181897    1.531660   -0.543848
C       -1.500487    2.704374    0.837290
H       -1.481189    2.191565    1.799147
H       -0.708562    3.454515    0.790771
H       -2.468151    3.181728    0.668523
Ni       0.494144    0.188751    0.025038
C        2.747018   -0.152834   -0.369121
C        2.187764   -0.905686    0.636282
H        2.672827   -0.535150   -1.388967
H        1.219410    1.451643    0.059025
H        2.360416   -0.645740    1.679864
H        1.869305   -1.921816    0.431486
C        3.686931    1.001843   -0.183268
H        3.647298    1.410586    0.829385
H        4.704848    0.627954   -0.364629
H        3.505610    1.801293   -0.906601

21
Ni-F-c_050, G=-821.332942 a.u., freq(imag)=i41.45
C        1.889133   -1.742612    0.370669
H        2.534281   -2.594252    0.619138
C        2.460031   -0.404440    0.315509
H        3.522630   -0.272140    0.500213
O        0.685845   -1.982773    0.151473
P        1.347756    0.805341   -0.032979
C        2.182314    2.437647   -0.086186
H        3.250413    2.353234    0.127797
H        2.040606    2.878907   -1.079931
H        1.712421    3.107619    0.643154
Ni      -0.621709   -0.620341   -0.300202
C       -2.646614    0.233237    0.027250
C       -2.004379    0.720706   -1.091018
H       -3.325359   -0.608370   -0.094577
H       -1.544900   -1.721106   -0.500301
H       -1.526886    1.697068   -1.070908
H       -2.205795    0.291593   -2.070693
C       -2.659170    0.893463    1.371686
H       -1.928556    1.703885    1.450905
H       -3.659411    1.317765    1.539228
H       -2.492579    0.169423    2.177071

17
Ni-F-c_051, G=-838.275169 a.u., freq(imag)=i40.10
C        2.438538   -0.791775    0.436385
H        3.349030   -1.327067    0.730197
C        2.477411    0.679976    0.236636
H        3.419432    1.206124    0.388267
O        1.389890   -1.422480    0.278826
S        1.117679    1.469890   -0.201227
Ni      -0.262803   -0.564954   -0.247908
C       -2.460153   -0.199848    0.058813
C       -1.941881    0.268538   -1.131301
H       -2.910330   -1.190612    0.069316
H       -0.888840   -1.873591   -0.266761
H       -1.714569    1.325300   -1.256365
H       -2.033587   -0.325865   -2.038935
C       -2.634642    0.613143    1.302654
H       -2.120190    1.577334    1.256886
H       -3.709160    0.806136    1.435795
H       -2.310928    0.062354    2.192918

17
Ni-F-c_052, G=-900.524666 a.u., freq(imag)=i74.68
C        2.662531    0.126217    0.321738
H        3.641353    0.523642    0.535984
C        2.267458   -1.147463    0.127488
H        3.035463   -1.926017    0.198426
O        1.058512   -1.572115   -0.140832
Cl       1.369948    1.354852    0.191117
Ni      -0.277195   -0.285282   -0.275401
C       -2.450243    0.035796   -0.323750
C       -1.702940    1.191564   -0.462285
H       -2.862137   -0.416307   -1.223247
H       -1.169535   -1.386658   -0.608394
H       -1.537535    1.840802    0.394964
H       -1.531605    1.625789   -1.444579
C       -3.078142   -0.404806    0.974574
H       -2.565950    0.027940    1.838774
H       -4.124887   -0.071305    0.993904
H       -3.072907   -1.493400    1.076475

17
Ni-F-c_053, G=-540.151325 a.u., freq(imag)=i49.37
C        2.582741    0.657698    0.092007
H        3.398204    1.357869    0.158125
C        2.511292   -0.678868    0.049624
H        3.435410   -1.262289    0.069021
O        1.385043   -1.368216   -0.012833
F        1.313188    1.302599    0.063142
Ni      -0.074979   -0.245698   -0.056863
C       -2.235834    0.250058   -0.451802
C       -1.495112    1.286634    0.049775
H       -2.261335    0.106342   -1.531055
H       -0.877885   -1.445508   -0.151773
H       -1.564632    1.566069    1.099687
H       -0.996901    1.991228   -0.611334
C       -3.253784   -0.526468    0.340933
H       -3.064030   -0.461022    1.415981
H       -4.248760   -0.104402    0.141697
H       -3.275518   -1.580752    0.052975

21
Ni-F-c_054, G=-555.410008 a.u., freq(imag)=i151.54
C        2.056596   -1.395864    0.168232
H        2.787993   -2.200881    0.282958
C        2.346307   -0.155263    0.597202
H        3.232311    0.205273    1.103015
O        0.905373   -1.724546   -0.389757
O        1.282730    0.785294    0.458802
C        1.713509    2.023380   -0.123987
H        2.505976    2.456419    0.497438
H        2.092317    1.863580   -1.139828
H        0.857407    2.699450   -0.137598
Ni      -0.265022   -0.282438   -0.307770
C       -2.380672    0.219018   -0.292993
C       -1.531102    1.313390   -0.208307
H       -2.853797    0.015036   -1.251027
H       -1.275458   -1.185529   -0.863282
H       -1.303747    1.753920    0.760264
H       -1.347430    1.931104   -1.085093
C       -3.050320   -0.409334    0.904846
H       -2.487468   -0.223991    1.824303
H       -4.052545    0.025645    1.022504
H       -3.165662   -1.489707    0.781584

25
Ni-F-c_055, G=-861.460421 a.u., freq(imag)=i93.43
C        1.519748    2.098241    0.091211
H        1.968896    3.098395    0.151998
C        2.320383    0.990705    0.160648
H        3.398143    1.067787    0.265564
O        0.221873    2.116856   -0.046775
C        1.782797   -1.570937    1.526043
H        1.466099   -1.042183    2.429709
H        1.246797   -2.525700    1.472432
H        2.856429   -1.778387    1.599347
C        2.105331   -1.548785   -1.329064
H        1.985635   -1.011105   -2.273961
H        3.171345   -1.746177   -1.168972
H        1.580333   -2.507977   -1.403566
P        1.402248   -0.520777    0.044488
Ni      -0.711521    0.487989   -0.154639
C       -2.416381   -0.710704    0.416819
C       -1.682806   -1.330890   -0.574210
H       -2.128682   -0.905133    1.451892
H       -1.897055    1.346712   -0.325227
H       -2.018095   -1.291740   -1.609307
H       -0.956346   -2.098072   -0.334440
C       -3.804833   -0.148897    0.238621
H       -4.002938    0.115380   -0.803468
H       -4.531799   -0.916145    0.544833
H       -3.970320    0.735055    0.859520

21
Ni-F-c_056, G=-878.409775 a.u., freq(imag)=i55.11
C        2.351544   -0.489346    0.665854
H        3.310389   -0.397755    1.160712
C        1.906133   -1.627325    0.066027
H        2.563454   -2.505519    0.042991
O        0.744799   -1.804236   -0.501832
S        1.208949    0.851501    0.733416
C        1.797157    1.999525   -0.587981
H        1.880938    1.468748   -1.538100
H        1.077326    2.818842   -0.673366
H        2.769527    2.403983   -0.297251
Ni      -0.463130   -0.383987   -0.411926
C       -2.538966    0.208974   -0.213025
C       -1.711148    1.292914   -0.421352
H       -3.098292   -0.183977   -1.056955
H       -1.335807   -1.249675   -1.205291
H       -1.390802    1.907117    0.415401
H       -1.609705    1.725254   -1.414429
C       -2.992358   -0.263492    1.142803
H       -2.367029    0.138671    1.945591
H       -4.027273    0.064607    1.315638
H       -2.980830   -1.356287    1.205034

21
Ni-F-c_057, G=-940.154589 a.u., freq(imag)=i59.70
C        2.479157   -0.505411    0.579464
H        3.402351   -0.921832    0.957390
C        2.110337    0.766589    0.671189
H        2.742295    1.516030    1.137825
O        0.892479    1.209622    0.199731
C        0.893508    2.622136   -0.173195
H        1.603609    2.781724   -0.987519
H       -0.114450    2.862537   -0.500087
H        1.158492    3.220384    0.702028
Cl       1.413495   -1.672125   -0.198114
Ni      -0.406190   -0.287377   -0.444422
C       -2.593375   -0.271419   -0.026804
C       -2.082169    0.836152   -0.685807
H       -3.071736   -1.047296   -0.620982
H       -1.070998   -1.429555   -1.025424
H       -1.879858    1.741772   -0.117430
H       -2.208351    0.940764   -1.761887
C       -2.774150   -0.383014    1.455564
H       -2.236418    0.392766    2.007832
H       -3.846834   -0.282270    1.675635
H       -2.473869   -1.369528    1.824055

21
Ni-F-c_058, G=-579.782674 a.u., freq(imag)=i68.98
C        2.271835   -1.217424    0.358534
H        3.001990   -1.981370    0.577596
C        2.290784    0.081451    0.616342
H        3.119876    0.577779    1.108096
O        1.193014    0.853518    0.283976
C        1.508573    2.247088   -0.008118
H        2.127200    2.303248   -0.906806
H        0.560019    2.755281   -0.165311
H        2.025952    2.679953    0.851570
F        1.139183   -1.716399   -0.276860
Ni      -0.333247   -0.335638   -0.460075
C       -2.476050   -0.027830   -0.074494
C       -1.788050    1.041124   -0.640051
H       -3.071046   -0.658852   -0.731307
H       -1.164975   -1.319458   -1.107858
H       -1.456960    1.858330   -0.001361
H       -1.884893    1.251242   -1.703670
C       -2.699269   -0.226288    1.393523
H       -2.046650    0.397346    2.010927
H       -3.742384    0.041561    1.616087
H       -2.580922   -1.276484    1.679643

29
Ni-F-c_059, G=-901.109025 a.u., freq(imag)=i94.07
C        1.689942    1.868710    0.205477
H        2.141260    2.851928    0.304704
C        2.361793    0.716379    0.221786
H        3.440681    0.734176    0.349516
O        0.310381    1.899589    0.075616
C        1.849680   -1.857519    1.492898
H        1.528842   -1.362477    2.413683
H        1.340797   -2.824409    1.420464
H        2.929129   -2.034468    1.539337
C       -0.261768    3.228039   -0.132819
H        0.138465    3.906663    0.624033
H       -0.014729    3.573050   -1.139579
H       -1.335868    3.117967   -0.016454
C        2.162549   -1.703033   -1.395810
H        1.665132   -2.668860   -1.532421
H        2.032403   -1.113337   -2.307434
H        3.230424   -1.880175   -1.232200
P        1.412484   -0.814729    0.035332
Ni      -0.703991    0.183088   -0.144830
C       -2.457534   -1.061527    0.402728
C       -1.714903   -1.556141   -0.656571
H       -2.136824   -1.335961    1.409979
H       -1.930142    0.977238   -0.293705
H       -2.071541   -1.426680   -1.677420
H       -0.990818   -2.346746   -0.495374
C       -3.844837   -0.492616    0.306717
H       -4.086136   -0.154983   -0.703956
H       -4.544348   -1.296156    0.579427
H       -4.004816    0.327234    1.011318

21
Ni-F-c_060, G=-878.401923 a.u., freq(imag)=i232.31
C        2.421560   -0.874511    0.337873
H        3.351494   -1.393429    0.557151
C        2.351221    0.439398    0.554483
H        3.135056    1.080707    0.942969
O        1.121994    1.099348    0.337672
C        1.284583    2.424786   -0.190505
H        1.694010    2.386641   -1.205740
H        0.304009    2.897666   -0.194356
H        1.959889    2.992771    0.459446
S        1.076379   -1.837078   -0.260176
Ni      -0.354524   -0.148444   -0.231801
C       -2.522183    0.076021   -0.313735
C       -1.819311    1.274866   -0.233607
H       -2.913883   -0.215404   -1.286725
H       -1.287278   -1.207428   -0.633004
H       -1.717198    1.779586    0.725699
H       -1.676740    1.880336   -1.126475
C       -3.205867   -0.558248    0.875466
H       -2.707275   -0.292486    1.812073
H       -4.242975   -0.199328    0.924549
H       -3.230467   -1.648623    0.796436

25
Ni-F-c_061, G=-918.056530 a.u., freq(imag)=i51.74
C        2.288545    0.539956    0.779980
H        3.279235    0.584617    1.218837
C        1.578092    1.644940    0.556625
H        1.948925    2.642712    0.772273
O        0.297723    1.595053    0.046630
C       -0.176370    2.877828   -0.454901
H        0.472935    3.214908   -1.266454
H       -1.184595    2.722250   -0.826665
H       -0.186854    3.601815    0.363666
S        1.561605   -1.060200    0.510918
C        2.530327   -1.708246   -0.915970
H        3.569486   -1.820826   -0.600256
H        2.110982   -2.687876   -1.154653
H        2.454080   -1.040128   -1.773944
Ni      -0.419992   -0.356868   -0.261052
C       -2.622101   -0.879009   -0.127606
C       -2.305683    0.143232   -0.993152
H       -2.725133   -1.884270   -0.530277
H       -0.597245   -1.762996   -0.549360
H       -2.459533    1.172016   -0.677867
H       -2.218015   -0.041930   -2.062025
C       -3.047619   -0.700549    1.297858
H       -2.879175    0.316657    1.663093
H       -4.122514   -0.918746    1.369152
H       -2.541417   -1.412034    1.959212

21
Ni-F-c_062, G=-1144.304994 a.u., freq(imag)=i94.20
C        2.242569   -1.527873   -0.176062
H        3.020771   -2.282641   -0.296479
C        2.622893   -0.149735   -0.231945
H        3.667004    0.102259   -0.402676
S        0.698931   -2.113895    0.062563
P        1.396216    0.989020    0.000466
C        2.079969    2.684787   -0.130274
H        3.163614    2.671386   -0.270694
H        1.610461    3.201687   -0.976024
H        1.836234    3.245971    0.779266
Ni      -0.587262   -0.249686    0.196048
C       -2.614604    0.713799   -0.473545
C       -1.989003    1.302430    0.598683
H       -2.325817    1.046746   -1.472722
H       -1.605858   -1.288290    0.253825
H       -2.320662    1.089754    1.614690
H       -1.377935    2.188406    0.457583
C       -3.823997   -0.169659   -0.411444
H       -4.014455   -0.546816    0.596215
H       -4.686890    0.436151   -0.723720
H       -3.756224   -1.008884   -1.109094

25
Ni-F-c_063, G=-1246.201316 a.u., freq(imag)=i121.93
C        2.746978   -0.463723   -0.017846
H        3.779000   -0.795627   -0.030511
C        2.302317    0.784942   -0.081240
H        3.044057    1.580097   -0.151314
P        0.523037    1.204351   -0.041454
C        0.306981    2.248903   -1.548405
H       -0.709367    2.653415   -1.571718
H        1.014037    3.084541   -1.550408
H        0.463013    1.644913   -2.446663
C        0.427158    2.409271    1.354187
H       -0.573263    2.849259    1.397331
H        0.626503    1.900191    2.301303
H        1.154559    3.216247    1.220156
Cl       1.637052   -1.848281    0.102892
Ni      -0.495518   -0.930705    0.061054
C       -2.554678   -0.425409    0.392414
C       -2.448454   -1.311881   -0.668232
H       -2.709061   -0.854534    1.384159
H       -0.844043   -2.348604    0.162544
H       -2.418842   -0.942024   -1.693077
H       -2.689317   -2.362952   -0.553820
C       -2.914539    1.025670    0.244374
H       -2.660238    1.421445   -0.742983
H       -4.004041    1.113737    0.362596
H       -2.468488    1.648515    1.024029

25
Ni-F-c_064, G=-1184.446187 a.u., freq(imag)=i90.93
C        2.696635   -0.381260   -0.101565
H        3.762389   -0.609218   -0.154653
C        2.275020    0.898459   -0.151033
H        2.974445    1.728463   -0.236507
P        0.501942    1.176587   -0.030622
C        0.122864    2.334884   -1.429526
H       -0.911379    2.687277   -1.374752
H        0.790224    3.203529   -1.406202
H        0.264236    1.808999   -2.378396
C        0.326558    2.288083    1.446063
H       -0.705756    2.631684    1.564895
H        0.613818    1.730852    2.342471
H        0.977469    3.164284    1.351508
S        1.681980   -1.809208    0.051120
Ni      -0.383891   -0.974151    0.078270
C       -2.485452   -0.452009    0.391605
C       -2.369538   -1.445525   -0.554750
H       -2.595044   -0.754781    1.434027
H       -0.541834   -2.420675    0.295985
H       -2.400815   -1.198288   -1.615417
H       -2.509483   -2.490468   -0.310761
C       -2.931413    0.950441    0.064592
H       -2.716481    1.209930   -0.976575
H       -4.019918    1.021722    0.203583
H       -2.481769    1.702995    0.718340

29
Ni-F-c_065, G=-1224.103916 a.u., freq(imag)=i70.12
C        2.234557   -1.354610   -0.298387
H        2.988395   -2.133704   -0.394070
C        2.529336   -0.060264   -0.149385
H        3.571587    0.256052   -0.119910
P        1.184292    1.164941    0.009351
C        1.458201    2.354000   -1.375583
H        0.731673    3.170023   -1.303133
H        2.466096    2.779713   -1.338971
H        1.316792    1.847887   -2.334615
C        1.630847    2.131126    1.516118
H        0.918460    2.951245    1.652108
H        1.589030    1.486983    2.398955
H        2.636249    2.555381    1.428042
S        0.543194   -1.918113   -0.515726
C        0.409830   -3.201722    0.792192
H       -0.583642   -3.641656    0.689128
H        1.171118   -3.962991    0.607390
H        0.529542   -2.763264    1.783195
Ni      -0.726187   -0.167005    0.036277
C       -2.715008    0.867422   -0.333556
C       -2.032557    1.337278    0.765011
H       -2.482080    1.317088   -1.301121
H       -1.755060   -1.222931    0.088867
H       -2.314736    1.014025    1.766023
H       -1.438858    2.242294    0.696388
C       -3.950700    0.015443   -0.301646
H       -4.088520   -0.478690    0.663155
H       -4.811203    0.676954   -0.477661
H       -3.954129   -0.734629   -1.096741

17
Ni-F-c_066, G=-1223.504944 a.u., freq(imag)=i61.89
C        2.264654    1.101273    0.347260
H        3.006846    1.869831    0.560657
C        2.696648   -0.162935    0.350695
H        3.692430   -0.541798    0.533191
S        0.644589    1.667939    0.030578
Cl       1.525659   -1.463640    0.000342
Ni      -0.407932   -0.320451   -0.352692
C       -2.537405   -0.321824   -0.089844
C       -2.086971    0.725106   -0.882505
H       -2.975111   -1.187614   -0.578013
H       -0.980861   -1.655559   -0.673479
H       -1.976602    1.722671   -0.468867
H       -2.131904    0.650600   -1.966443
C       -2.803132   -0.201777    1.387150
H       -2.291566    0.660844    1.822979
H       -3.884523   -0.087303    1.550639
H       -2.488993   -1.103238    1.923104

21
Ni-F-c_067, G=-1201.395833 a.u., freq(imag)=i41.99
C        2.443028    0.618230    0.564285
C        1.801445    1.755746    0.237600
S        1.520424   -0.903197    0.602601
S        0.135197    1.886936   -0.267127
C        2.299989   -1.862379   -0.760354
H        3.350936   -2.028587   -0.511681
H        1.778103   -2.819132   -0.825373
H        2.212989   -1.318819   -1.701976
H        3.471105    0.574742    0.911564
H        2.352474    2.695034    0.287940
Ni      -0.475913   -0.312282   -0.194594
C       -2.626285   -0.666578   -0.117445
C       -2.289764    0.257319   -1.082931
H       -2.796868   -1.695727   -0.418994
H       -0.687713   -1.789862   -0.229285
H       -2.395837    1.321238   -0.896054
H       -2.168099   -0.045459   -2.120104
C       -3.073911   -0.306164    1.273822
H       -2.811561    0.724640    1.528801
H       -4.165562   -0.416581    1.346350
H       -2.631356   -0.974454    2.020003

21
Ni-F-c_068, G=-1263.142928 a.u., freq(imag)=i36.98
C        2.335336    0.437782    0.724788
H        3.159002    1.012111    1.141678
C        2.514940   -0.849153    0.447379
H        3.431797   -1.405573    0.604701
S        0.779140    1.285545    0.558832
C        1.185335    2.531129   -0.736364
H        0.279731    3.119693   -0.898671
H        1.972602    3.186058   -0.357907
H        1.494071    2.042973   -1.661189
Cl       1.236476   -1.857612   -0.238229
Ni      -0.550175   -0.425895   -0.405220
C       -2.722361   -0.215682   -0.036964
C       -2.165588    0.771345   -0.833867
H       -3.206509   -1.057519   -0.527008
H       -1.227385   -1.558273   -1.023270
H       -1.949278    1.750070   -0.411531
H       -2.248728    0.709262   -1.917196
C       -2.934771   -0.108285    1.441529
H       -2.388455    0.726566    1.889065
H       -4.008610    0.045613    1.621787
H       -2.667019   -1.038045    1.955271

23
Ni-F-c_069, G=-1078.500278 a.u., freq(imag)=i82.00
C        1.616018   -0.739979   -0.051447
C        1.646664    0.642681    0.048218
C        2.860116    1.296128    0.238312
C        4.023912    0.527209    0.323868
C        3.972401   -0.865330    0.220463
C        2.752421   -1.520678    0.028732
H        2.892733    2.377489    0.316286
H        4.975782    1.026216    0.472018
H        4.883214   -1.450770    0.287763
H        2.678966   -2.599545   -0.056465
F        0.385197   -1.364356   -0.243714
Cl       0.130042    1.547800   -0.075617
Ni      -1.349642   -0.338955   -0.386809
C       -3.517247   -0.299076    0.078532
C       -3.027967    0.747060   -0.696286
H       -4.021954   -1.117877   -0.430832
H       -2.059617   -1.560337   -0.679806
H       -2.815385    1.710354   -0.234488
H       -3.172588    0.741075   -1.775257
C       -3.666037   -0.266947    1.568865
H       -3.102718    0.546746    2.033859
H       -4.731721   -0.122621    1.798040
H       -3.375911   -1.219781    2.022887

25
Ni-F-c_070, G=-1055.193663 a.u., freq(imag)=i48.91
C        3.981204   -0.943504    0.008531
C        4.461545    0.389495    0.007767
C        3.721289    1.552352    0.004791
C        2.687075   -1.422316    0.005451
C        2.313579    1.679548    0.001181
C        1.433741   -0.734906   -0.000717
C        1.366851    0.689252   -0.003055
H        4.750891   -1.711238    0.012316
H        5.542313    0.502138    0.010503
H        4.271282    2.488901    0.005597
H        2.587250   -2.504788    0.007704
H        1.911335    2.689508    0.000583
F        0.077409    1.184684   -0.008136
S        0.010856   -1.696046   -0.002104
Ni      -1.564508   -0.165456    0.000604
C       -3.734342    0.544831   -0.457136
C       -2.902733    1.428314    0.181643
H       -3.698269    0.500877   -1.546135
H       -2.469660   -1.280541    0.026827
H       -3.005858    1.614918    1.249972
H       -2.325895    2.151280   -0.394064
C       -4.852648   -0.211838    0.196265
H       -4.750401   -0.243826    1.284065
H       -5.792331    0.304090   -0.045856
H       -4.938163   -1.231349   -0.189871

23
Ni-F-c_071, G=-1016.744898 a.u., freq(imag)=i61.78
C        1.598846   -0.710568   -0.054015
C        1.495523    0.675631    0.009194
C        2.712863    1.354194    0.217140
C        3.913959    0.657666    0.344946
C        3.949600   -0.738740    0.269546
C        2.761923   -1.445495    0.062786
H        2.697271    2.438311    0.274505
H        4.834465    1.212292    0.505095
H        4.887316   -1.276145    0.369937
H        2.732958   -2.528146   -0.003932
F        0.404705   -1.423825   -0.261430
S       -0.057042    1.499192   -0.175252
Ni      -1.311331   -0.383083   -0.421654
C       -3.334622   -0.290723    0.200028
C       -2.979953    0.739832   -0.668497
H       -3.905079   -1.125644   -0.195668
H       -2.003503   -1.662657   -0.723801
H       -2.752272    1.729883   -0.285958
H       -3.229076    0.672080   -1.724858
C       -3.326272   -0.160308    1.699990
H       -2.690124    0.664565    2.032495
H       -4.352284    0.023932    2.050622
H       -2.983288   -1.083711    2.178051

27
Ni-F-c_072, G=-1056.391379 a.u., freq(imag)=i40.81
C        1.667420   -0.785051    0.278984
C        1.600588    0.511273   -0.219581
C        2.808178    1.149251   -0.532021
C        4.018645    0.486632   -0.321226
C        4.036113   -0.814461    0.189235
C        2.842354   -1.475785    0.495989
H        2.792073    2.154275   -0.942154
H        4.950729    0.985722   -0.564926
H        4.980197   -1.326568    0.344356
H        2.822809   -2.488169    0.884589
F        0.464339   -1.434139    0.569461
S        0.012065    1.302536   -0.474605
C       -0.190164    2.234549    1.103937
H        0.614303    2.968161    1.181160
H       -1.147990    2.756604    1.041972
H       -0.178800    1.562569    1.963477
Ni      -1.274664   -0.707149   -0.178308
C       -3.462881   -0.501931   -0.100657
C       -2.884502   -0.150800   -1.310290
H       -3.864993   -1.506916    0.003121
H       -1.846165   -2.032961   -0.015588
H       -2.726625    0.893839   -1.567494
H       -2.860333   -0.864810   -2.131431
C       -3.828235    0.458400    0.989911
H       -3.381695    1.446760    0.849967
H       -4.921224    0.576265    0.990509
H       -3.558869    0.069619    1.977905

29
Ni-F-c_073, G=-1111.975005 a.u., freq(imag)=i55.89
C        4.331484    0.405641    0.362632
C        3.968709   -0.906920    0.252329
C        2.652619   -1.434966    0.110031
C        3.459756    1.533630    0.364667
C        1.453685   -0.794172   -0.018608
C        2.109609    1.619785    0.163285
C        1.094628    0.615173   -0.116996
H        5.388867    0.621262    0.488246
H        4.758193   -1.651934    0.291959
H        2.601743   -2.520484    0.088091
H        3.949573    2.485170    0.558216
H        1.714720    2.624762    0.248174
N       -0.147583    0.950050   -0.426632
C       -0.424563    2.357227   -0.736944
H        0.385238    2.817405   -1.312261
H       -1.320577    2.413418   -1.352436
H       -0.592130    2.952387    0.171347
Cl       0.071036   -1.905729   -0.182277
Ni      -1.610838   -0.424272   -0.423414
C       -3.547002   -0.049094    0.549434
C       -3.298725    0.722231   -0.574320
H       -4.151415   -0.946084    0.441334
H       -2.461940   -1.601300   -0.577591
H       -2.987882    1.754797   -0.454590
H       -3.728214    0.444377   -1.534720
C       -3.283420    0.388657    1.959131
H       -2.630292    1.264273    2.011679
H       -4.244407    0.646450    2.427080
H       -2.853218   -0.420981    2.558341

29
Ni-F-c_074, G=-751.615300 a.u., freq(imag)=i84.54
C        4.338269    0.066392    0.173416
C        3.854469   -1.212637    0.174930
C        2.490480   -1.617635    0.097088
C        3.587509    1.278059    0.090218
C        1.380734   -0.843872    0.014361
C        2.238361    1.502261    0.012010
C        1.119851    0.580755   -0.014549
H        5.416214    0.185678    0.235726
H        4.574458   -2.022999    0.239789
H        2.293743   -2.686757    0.109266
H        4.193719    2.180962    0.084224
H        1.958857    2.546416   -0.054973
N       -0.145570    0.960095   -0.068564
C       -0.443475    2.391527   -0.008120
H       -0.164575    2.904801   -0.937962
H       -1.511526    2.533783    0.146184
H        0.070448    2.878657    0.828825
F        0.201801   -1.578724   -0.039644
Ni      -1.480606   -0.509844   -0.304942
C       -3.628596   -0.344212    0.044584
C       -3.114235    0.482540   -0.949604
H       -4.144133   -1.252549   -0.255945
H       -2.214770   -1.757128   -0.493433
H       -2.930501    1.532718   -0.747875
H       -3.223790    0.201957   -1.995445
C       -3.818659    0.058779    1.477693
H       -3.256245    0.958582    1.742106
H       -4.887005    0.259054    1.641666
H       -3.543399   -0.751430    2.160794

37
Ni-F-c_075, G=-786.297382 a.u., freq(imag)=i51.37
C       -3.731098    0.749819   -0.757013
C       -2.451328    1.278658   -0.391590
C       -1.326205    0.647050    0.054600
C       -4.226360   -0.500627   -0.527592
C       -1.120806   -0.798337    0.218136
C       -3.549059   -1.579481    0.119347
C       -2.231159   -1.703754    0.452454
H       -4.402856    1.468701   -1.218714
H       -2.386178    2.353347   -0.512496
H       -5.254026   -0.691703   -0.824094
H       -4.169886   -2.442497    0.349598
C        0.452152   -2.592102    0.510882
H        0.077784   -3.266424   -0.270308
H        1.532756   -2.710467    0.580115
H        0.032508   -2.912998    1.472549
H       -1.956328   -2.649513    0.906393
C       -0.088887    2.805253   -0.137447
H       -0.191404    2.787647   -1.223302
H       -0.882592    3.416443    0.308932
H        0.873672    3.243337    0.119704
C        0.033721    1.480185    1.890822
H        0.034057    0.475341    2.312059
H        0.981510    1.968538    2.122854
H       -0.792920    2.059808    2.318710
N        0.133895   -1.195069    0.221914
N       -0.114755    1.412669    0.394603
Ni       1.373737    0.268733   -0.277106
C        3.559647   -0.106777   -0.715968
C        2.677914   -0.940596   -1.366144
H        3.942923    0.758027   -1.249773
H        2.143734    1.482518   -0.572979
H        2.512091   -1.952306   -1.014037
H        2.380037   -0.727559   -2.390997
C        4.258001   -0.433757    0.572631
H        3.809217   -1.287514    1.088682
H        5.305625   -0.679859    0.351553
H        4.272462    0.426192    1.250199

27
Ni-F-c_076, G=-688.329606 a.u., freq(imag)=i48.96
C        3.874492   -0.539159    0.308326
C        2.835530   -1.413491    0.260551
C        1.505512   -0.897614    0.061087
C        1.303485    0.591646   -0.092979
C        2.467962    1.456318   -0.025712
C        3.689466    0.900884    0.168248
H        4.884834   -0.909178    0.456560
H        2.958597   -2.485901    0.365044
H        2.355464    2.529860   -0.119503
H        4.569186    1.534502    0.224875
O        0.496581   -1.634626    0.006379
N        0.061612    0.931373   -0.269408
C       -0.284726    2.340279   -0.442845
H       -1.302373    2.422220   -0.820936
H       -0.233589    2.858017    0.523542
H        0.388440    2.842953   -1.144455
Ni      -1.175736   -0.742647   -0.259104
C       -3.230125   -0.216689    0.380168
C       -2.979945    0.030084   -0.950468
H       -3.640379   -1.186935    0.652271
H       -1.806118   -2.049616   -0.265764
H       -2.776152    1.037850   -1.303697
H       -3.248392   -0.703723   -1.706932
C       -3.185677    0.798075    1.481879
H       -2.743262    1.747302    1.169019
H       -4.215370    0.995733    1.811571
H       -2.650064    0.416421    2.358605

29
Ni-F-c_077, G=-727.247884 a.u., freq(imag)=i76.09
C        3.693910   -1.298272    0.159041
C        2.364108   -1.659299   -0.052139
C        1.192155   -0.883112   -0.138043
C        4.247948   -0.036429    0.343352
C        1.090829    0.590709   -0.055611
C        3.553287    1.178867    0.349069
C        2.203370    1.450986    0.175148
H        4.393729   -2.132193    0.182446
H        2.159653   -2.720240   -0.172866
H        5.322582    0.014277    0.498329
H        4.168407    2.062073    0.517025
O        0.082030   -1.513726   -0.321628
N       -0.160291    1.031439   -0.218305
H        1.959073    2.505159    0.238263
C       -0.371385    2.469493   -0.241996
H       -0.173416    2.937857    0.735249
H        0.272191    2.965979   -0.983092
H       -1.402190    2.692705   -0.514120
Ni      -1.456642   -0.459328   -0.427920
C       -3.482816   -0.380470    0.263915
C       -3.175095    0.656337   -0.599861
H       -4.049208   -1.226372   -0.112944
H       -2.158250   -1.710949   -0.730050
H       -2.940386    1.636564   -0.201355
H       -3.474035    0.611726   -1.644627
C       -3.414628   -0.275905    1.764885
H       -2.808351    0.575701    2.087979
H       -4.429803   -0.151614    2.169250
H       -2.998326   -1.187184    2.206875

33
Ni-F-c_078, G=-766.882795 a.u., freq(imag)=i73.47
C       -3.696691    0.934471    0.653408
C       -2.399891    1.396013    0.292130
C       -1.282987    0.703575   -0.091757
C       -4.186600   -0.342042    0.615385
C       -1.061362   -0.740700   -0.210489
C       -3.480931   -1.505018    0.204498
C       -2.167349   -1.669830   -0.149987
H       -4.379245    1.715626    0.976835
H       -2.292280    2.472799    0.348522
H       -5.222759   -0.486794    0.907278
H       -4.074022   -2.416473    0.181650
O       -0.130552    1.396316   -0.423726
N        0.184750   -1.131258   -0.425765
H       -1.903715   -2.687799   -0.406548
C        0.436347   -2.550567   -0.678665
H        1.477006   -2.694154   -0.958286
H        0.230115   -3.166977    0.206349
H       -0.170720   -2.925591   -1.511729
C       -0.170352    2.834738   -0.640227
H       -0.285208    3.351872    0.315568
H        0.784951    3.084222   -1.091836
H       -0.990414    3.072061   -1.321275
Ni       1.528287    0.333259   -0.380257
C        3.458555    0.100853    0.646318
C        3.265684   -0.738181   -0.439378
H        4.045042    1.004885    0.508124
H        2.319746    1.561823   -0.442671
H        2.994587   -1.774248   -0.269192
H        3.709078   -0.497249   -1.403400
C        3.174628   -0.273922    2.071120
H        2.541567   -1.161852    2.152832
H        4.130889   -0.483878    2.571298
H        2.710213    0.552429    2.619688

37
Ni-F-c_079, G=-1072.938278 a.u., freq(imag)=i25.55
C       -3.890234    0.377399   -0.867117
C       -2.658038    1.020125   -0.516213
C       -1.492622    0.495505   -0.032702
C       -4.272809   -0.896827   -0.565697
C       -1.159991   -0.908830    0.239632
C       -3.520744   -1.873264    0.164068
C       -2.206336   -1.879185    0.529491
H       -4.614426    1.007276   -1.377370
H       -2.667389    2.094603   -0.684410
H       -5.274769   -1.197912   -0.860031
H       -4.082491   -2.761054    0.446609
C        0.515915   -2.549953    0.771187
H        0.240303   -3.329185    0.048667
H        1.595313   -2.575792    0.912741
H        0.060022   -2.797319    1.737711
H       -1.881961   -2.764569    1.064669
C       -0.237343    3.142927   -0.613922
H       -0.287833    2.951326   -1.689287
H       -1.129974    3.688710   -0.291957
H        0.640306    3.766669   -0.419612
C       -0.136338    2.026262    2.078853
H       -0.109179    1.123724    2.695027
H        0.722964    2.650982    2.341369
H       -1.059837    2.578186    2.281100
N        0.123403   -1.215219    0.311373
P       -0.019812    1.567103    0.297621
Ni       1.482226    0.139306   -0.241250
C        3.662661   -0.382900   -0.815890
C        2.727534   -1.229476   -1.345263
H        3.995401    0.460593   -1.414847
H        2.259713    1.364636   -0.512232
H        2.548131   -2.206226   -0.909280
H        2.337243   -1.063215   -2.347399
C        4.442459   -0.639581    0.442142
H        4.043100   -1.481673    1.015642
H        5.483052   -0.870692    0.178038
H        4.468654    0.247126    1.084523

27
Ni-F-c_080, G=-1011.300369 a.u., freq(imag)=i40.57
C        1.655832   -0.768176    0.079766
C        1.283029    0.658621   -0.147803
C        2.340282    1.654932   -0.069049
C        3.614468    1.277125    0.206193
C        3.960547   -0.110378    0.419690
C        3.016274   -1.095611    0.364109
H        2.101617    2.701573   -0.208276
H        4.398240    2.025012    0.275859
H        4.995016   -0.363778    0.630999
H        3.277004   -2.135985    0.527675
N        0.025534    0.911383   -0.409301
C       -0.365350    2.286419   -0.720588
H        0.317269    2.749038   -1.440048
H       -1.364540    2.290222   -1.149502
H       -0.379146    2.896837    0.191795
S        0.482306   -1.961016   -0.035861
Ni      -1.273660   -0.658464   -0.306230
C       -3.274769    0.030380    0.587174
C       -3.187705    0.199932   -0.768747
H       -3.627615   -0.928428    0.962958
H       -1.977383   -1.934949   -0.225119
H       -3.023344    1.183691   -1.199536
H       -3.527814   -0.579194   -1.447574
C       -3.083600    1.102095    1.615490
H       -2.709281    2.036157    1.188493
H       -4.053136    1.308682    2.089513
H       -2.414086    0.772662    2.418653

29
Ni-F-c_081, G=-1050.220216 a.u., freq(imag)=i55.96
C        4.317172    0.349881    0.411267
C        3.915780   -0.958117    0.223761
C        2.618881   -1.464639    0.028373
C        3.474630    1.476562    0.428364
C        1.373780   -0.844479   -0.069689
C        2.116988    1.581002    0.204489
C        1.106998    0.603897   -0.105036
H        5.376522    0.529734    0.576176
H        4.700005   -1.712582    0.245567
H        2.570158   -2.547614   -0.063356
H        3.968820    2.421399    0.649876
H        1.740195    2.592346    0.305439
N       -0.138167    0.969514   -0.410023
C       -0.381544    2.380293   -0.695841
H        0.437043    2.829557   -1.272088
H       -1.284488    2.472932   -1.298458
H       -0.520315    2.980742    0.217534
S        0.001662   -1.899409   -0.235437
Ni      -1.572010   -0.405000   -0.414387
C       -3.528627   -0.055962    0.469853
C       -3.242378    0.877454   -0.501499
H       -4.157824   -0.903253    0.215167
H       -2.367751   -1.624145   -0.611700
H       -2.889083    1.861469   -0.215039
H       -3.627526    0.765571   -1.512396
C       -3.305514    0.160747    1.942670
H       -2.635728    1.004913    2.133569
H       -4.267723    0.365124    2.434638
H       -2.882432   -0.732089    2.414787

33
Ni-F-c_082, G=-1089.869399 a.u., freq(imag)=i49.84
C       -4.098857   -0.821625    0.739276
C       -3.665380    0.361845    1.261355
C       -2.449607    1.050684    0.954508
C       -3.426827   -1.630344   -0.230926
C       -1.356546    0.648742    0.237100
C       -2.158720   -1.547500   -0.729738
C       -1.068843   -0.634590   -0.409991
H       -5.076708   -1.176482    1.053712
H       -4.324902    0.875110    1.955831
H       -2.384054    2.050637    1.377703
H       -4.016453   -2.459327   -0.616131
H       -1.908841   -2.316772   -1.450494
N        0.180501   -0.886662   -0.752651
C        0.462545   -2.089915   -1.541875
H       -0.153688   -2.134839   -2.448033
H        1.499156   -2.072010   -1.869030
H        0.295126   -3.008442   -0.964209
S       -0.011572    1.861820    0.145328
C       -0.271789    2.567853   -1.538392
H        0.568670    3.240922   -1.721319
H       -0.290705    1.778492   -2.290854
H       -1.205833    3.132777   -1.538179
Ni       1.619001    0.397101   -0.150359
C        3.368885   -0.456532    0.973767
C        3.335965   -0.808538   -0.354227
H        3.948420    0.414183    1.269451
H        2.473494    1.538681    0.189211
H        2.997551   -1.798882   -0.639353
H        3.913286   -0.250118   -1.088207
C        2.841445   -1.300764    2.094807
H        2.217683   -2.125292    1.738020
H        3.691978   -1.724397    2.647315
H        2.271815   -0.701469    2.813948

27
Ni-F-c_083, G=-1073.518132 a.u., freq(imag)=i107.01
C        1.607616   -0.774348   -0.080107
C        1.337156    0.615062   -0.008620
C        2.471044    1.401955    0.343229
C        3.722219    0.834353    0.563743
C        3.931242   -0.542612    0.451923
C        2.846526   -1.358116    0.119217
H        2.356824    2.474710    0.443350
H        4.551842    1.485032    0.829523
H        4.909596   -0.979115    0.625108
H        2.959620   -2.433919    0.026434
N        0.091740    1.107096   -0.300433
C       -0.019864    2.556752   -0.325233
H        0.731409    3.006889   -0.991766
H       -1.000933    2.845870   -0.705584
H        0.108972    3.020833    0.668440
Cl       0.221027   -1.818197   -0.496173
Ni      -1.364718   -0.103753   -0.528376
C       -3.255840   -0.177826    0.395046
C       -2.864776    1.105611    0.002020
H       -4.012058   -0.688442   -0.194520
H       -2.271671   -1.086129   -1.159290
H       -2.436744    1.789081    0.729182
H       -3.284563    1.551924   -0.897048
C       -3.061330   -0.718087    1.789025
H       -2.273275   -0.183478    2.327915
H       -3.998597   -0.610973    2.354549
H       -2.811911   -1.783976    1.774777

35
Ni-F-c_084, G=-747.827739 a.u., freq(imag)=i58.96
C       -2.589840   -1.402748    0.186533
C       -1.441341   -0.633141    0.043760
C       -1.484586    0.782999    0.000846
C       -2.772236    1.379461    0.099044
C       -3.915732    0.598981    0.239508
C       -3.845403   -0.795722    0.286909
H       -2.518255   -2.487464    0.220994
H       -2.867694    2.458225    0.060981
H       -4.882551    1.092733    0.311242
H       -4.741037   -1.399297    0.396394
C       -0.385654    2.911003   -0.171168
H        0.617345    3.332251   -0.226451
H       -0.954035    3.275873   -1.044181
H       -0.876808    3.322714    0.726916
C        0.217310   -1.960899    1.197097
H        1.221734   -2.390194    1.145155
H        0.167763   -1.257366    2.030892
H       -0.497272   -2.774720    1.377649
N       -0.307437    1.460899   -0.127042
N       -0.097482   -1.236073   -0.060430
C       -0.043522   -2.163801   -1.219697
H        0.954770   -2.598195   -1.306134
H       -0.769818   -2.979623   -1.112907
H       -0.272838   -1.604033   -2.128802
Ni       1.204340    0.381696   -0.326075
C        3.376902    0.261103   -0.064005
C        2.854648   -0.839544   -0.710575
H        3.857739    1.030766   -0.660575
H        1.913358    1.631664   -0.569246
H        2.687195   -1.760656   -0.161623
H        2.913827   -0.923586   -1.793401
C        3.673419    0.320760    1.411815
H        3.152413   -0.464933    1.967183
H        4.753688    0.194473    1.572852
H        3.389606    1.289399    1.835062

29
Ni-F-c_085, G=-727.247884 a.u., freq(imag)=i76.09
C        3.693909   -1.298274    0.159040
C        2.364107   -1.659300   -0.052140
C        1.192154   -0.883112   -0.138044
C        4.247948   -0.036432    0.343351
C        1.090830    0.590709   -0.055610
C        3.553288    1.178864    0.349068
C        2.203371    1.450985    0.175147
H        4.393727   -2.132195    0.182446
H        2.159650   -2.720241   -0.172867
H        5.322582    0.014273    0.498328
H        4.168409    2.062070    0.517023
O        0.082029   -1.513724   -0.321630
N       -0.160290    1.031440   -0.218301
C       -0.371383    2.469495   -0.241988
H        0.272187    2.965982   -0.983088
H       -1.402191    2.692707   -0.514104
H       -0.173408    2.937856    0.735256
H        1.959076    2.505159    0.238262
Ni      -1.456642   -0.459325   -0.427921
C       -3.482817   -0.380470    0.263910
C       -3.175093    0.656343   -0.599858
H       -4.049211   -1.226368   -0.112956
H       -2.158252   -1.710944   -0.730053
H       -2.940383    1.636567   -0.201343
H       -3.474031    0.611740   -1.644624
C       -3.414632   -0.275917    1.764881
H       -2.808353    0.575685    2.087983
H       -4.429807   -0.151628    2.169245
H       -2.998331   -1.187200    2.206865

31
Ni-F-c_086, G=-728.410179 a.u., freq(imag)=i114.20
C       -2.703033    1.282970    0.172711
C       -1.480231    0.666750   -0.024184
C       -1.298894   -0.742218   -0.003910
C       -2.455090   -1.504552    0.286854
C       -3.690929   -0.891566    0.505725
C       -3.830525    0.492704    0.447716
H       -2.797501    2.362691    0.131014
H       -2.383420   -2.585139    0.333079
H       -4.555978   -1.513529    0.723042
H       -4.792160    0.966324    0.619027
C        0.070146   -2.672289   -0.362861
H        1.060027   -2.950443   -0.730333
H       -0.078461   -3.163175    0.615836
H       -0.666451   -3.110125   -1.055189
C       -0.355867    2.763664   -0.534840
H        0.659322    3.079914   -0.764308
H       -1.015779    2.959240   -1.386927
H       -0.726421    3.290855    0.350894
N       -0.051553   -1.229738   -0.303115
O       -0.286517    1.358930   -0.273484
Ni       1.279454    0.116561   -0.472256
C        3.235639    0.185924    0.309640
C        2.868215   -1.063031   -0.201137
H        3.926408    0.795271   -0.265933
H        2.092937    1.247236   -0.987069
H        2.534025   -1.844417    0.474065
H        3.237512   -1.385933   -1.172205
C        3.134106    0.547597    1.770418
H        2.407477   -0.079695    2.295476
H        4.115158    0.411821    2.249092
H        2.850376    1.596423    1.906481

35
Ni-F-c_087, G=-1034.459999 a.u., freq(imag)=i48.23
C        2.729793    1.320850    0.192420
C        1.553905    0.578425    0.058783
C        1.560907   -0.851076    0.022354
C        2.844232   -1.466687    0.115647
C        4.000621   -0.707434    0.249905
C        3.968810    0.691866    0.293878
H        2.676396    2.408510    0.216376
H        2.932855   -2.545057    0.077235
H        4.956132   -1.223696    0.318281
H        4.881800    1.269931    0.398390
C        0.511422   -3.002512   -0.079463
H       -0.476064   -3.457764   -0.084856
H        1.064721   -3.382103   -0.955155
H        1.043807   -3.355039    0.819103
C       -0.324574    2.439586    1.327702
H       -1.295078    2.943449    1.258290
H       -0.291342    1.870328    2.261060
H        0.463365    3.200276    1.352031
N        0.382119   -1.547826   -0.089429
C       -0.040960    2.438433   -1.542265
H       -1.005100    2.943884   -1.665097
H        0.740410    3.195540   -1.415756
H        0.168862    1.864449   -2.449405
P       -0.095545    1.279994   -0.098787
Ni      -1.282404   -0.672884   -0.337436
C       -3.380455   -0.518366    0.132097
C       -3.041448    0.365256   -0.870748
H       -3.806853   -1.477525   -0.142731
H       -1.837820   -2.001546   -0.655704
H       -2.925451    1.423443   -0.657202
H       -3.176978    0.096174   -1.915422
C       -3.510877   -0.144522    1.584108
H       -3.035320    0.816387    1.803885
H       -4.574368   -0.069112    1.853898
H       -3.066570   -0.907822    2.232294

29
Ni-F-c_088, G=-1050.220216 a.u., freq(imag)=i55.96
C        3.474629    1.476563    0.428364
C        4.317173    0.349883    0.411265
C        3.915781   -0.958115    0.223760
C        2.116987    1.581002    0.204489
C        2.618882   -1.464638    0.028373
C        1.106999    0.603896   -0.105036
C        1.373781   -0.844479   -0.069688
H        3.968819    2.421401    0.649876
H        5.376523    0.529737    0.576173
H        4.700007   -1.712579    0.245565
H        1.740194    2.592346    0.305440
H        2.570160   -2.547614   -0.063355
S        0.001663   -1.899410   -0.235433
N       -0.138167    0.969512   -0.410024
C       -0.381544    2.380292   -0.695843
H        0.437043    2.829557   -1.272087
H       -1.284487    2.472930   -1.298461
H       -0.520318    2.980740    0.217533
Ni      -1.572010   -0.405001   -0.414385
C       -3.528629   -0.055961    0.469851
C       -3.242378    0.877451   -0.501505
H       -4.157824   -0.903254    0.215168
H       -2.367750   -1.624148   -0.611695
H       -2.889084    1.861467   -0.215048
H       -3.627524    0.765562   -1.512402
C       -3.305519    0.160755    1.942668
H       -2.635736    1.004924    2.133564
H       -4.267730    0.365130    2.434633
H       -2.882434   -0.732078    2.414789

31
Ni-F-c_089, G=-1051.404315 a.u., freq(imag)=i52.41
C       -1.597378    0.513167    0.287873
C       -1.251881   -0.809735   -0.116088
C       -2.318413   -1.754146   -0.054792
C       -3.593701   -1.386029    0.359921
C       -3.897147   -0.074273    0.741890
C       -2.875352    0.874578    0.708125
H       -2.134886   -2.787831   -0.322977
H       -4.370100   -2.147455    0.394514
H       -4.894503    0.197093    1.073245
H       -3.065429    1.899973    1.017605
N        0.020105   -1.083896   -0.539288
C        0.218203   -2.415078   -1.087477
H       -0.551409   -2.663911   -1.834641
H        1.179697   -2.473348   -1.600172
H        0.193363   -3.213758   -0.323937
S       -0.276326    1.715123    0.247633
C       -0.638951    2.631250   -1.308865
H       -1.586931    3.160067   -1.189151
H        0.171198    3.346848   -1.465346
H       -0.694478    1.934623   -2.146579
Ni       1.367924    0.291163   -0.311995
C        3.297368   -0.085996    0.566367
C        3.029014   -0.923953   -0.500419
H        3.938515    0.776067    0.408527
H        2.155219    1.542725   -0.415176
H        2.671051   -1.930695   -0.319399
H        3.444098   -0.716665   -1.484247
C        3.048655   -0.452752    2.005152
H        2.353557   -1.292620    2.096049
H        3.999603   -0.736130    2.480104
H        2.647557    0.395559    2.570197

31
Ni-F-c_090, G=-1113.181156 a.u., freq(imag)=i88.82
C       -1.720937   -0.903364   -0.009385
C       -1.587673    0.483246    0.030718
C       -2.768690    1.232539    0.127561
C       -4.013099    0.607395    0.182031
C       -4.106211   -0.784800    0.139555
C       -2.948664   -1.555254    0.042294
H       -2.721325    2.316043    0.160666
H       -4.910923    1.212181    0.257487
H       -5.073553   -1.274689    0.181472
H       -2.995578   -2.638419    0.007338
N       -0.266043    1.134810   -0.031277
C       -0.070316    1.955469    1.204837
H        0.910188    2.433888    1.175983
H       -0.829712    2.740008    1.290463
H       -0.130623    1.305566    2.080467
C       -0.212390    2.005534   -1.249526
H        0.760340    2.494922   -1.306537
H       -0.357770    1.387342   -2.137898
H       -0.988400    2.777753   -1.221182
Cl      -0.252815   -1.898617   -0.134444
Ni       1.303142   -0.271647   -0.148563
C        3.419193    0.163235    0.548194
C        2.882454    1.020464   -0.397255
H        3.195244    0.366498    1.597169
H        2.225933   -1.386509   -0.280497
H        3.203541    0.952531   -1.436028
H        2.458501    1.967296   -0.080745
C        4.529670   -0.818927    0.310175
H        4.649477   -1.064285   -0.747800
H        5.457678   -0.345791    0.662358
H        4.399152   -1.738618    0.886333

31
Ni-F-c_091, G=-752.817254 a.u., freq(imag)=i95.60
C       -1.561341   -0.996452   -0.052116
C       -1.558937    0.387570    0.036540
C       -2.805200    1.013878    0.163542
C       -3.974200    0.252289    0.197198
C       -3.921024   -1.141451    0.104045
C       -2.691164   -1.790243   -0.024407
H       -2.867976    2.094954    0.235880
H       -4.932242    0.751896    0.296436
H       -4.833756   -1.727466    0.130392
H       -2.605680   -2.868719   -0.100376
N       -0.280051    1.108694   -0.011221
C       -0.100448    1.899739    1.243489
H        0.864511    2.410663    1.216429
H       -0.885347    2.656190    1.354040
H       -0.131399    1.227157    2.103407
C       -0.258058    2.014593   -1.201628
H        0.701613    2.532550   -1.245193
H       -0.389801    1.421860   -2.109298
H       -1.056395    2.762787   -1.144321
F       -0.318602   -1.618725   -0.181689
Ni       1.221833   -0.352079   -0.186299
C        3.305531   -0.060376    0.548056
C        2.840096    0.857531   -0.385542
H        3.066313    0.124965    1.597183
H        2.075484   -1.506242   -0.383577
H        3.189552    0.805021   -1.415947
H        2.457701    1.817063   -0.051949
C        4.380340   -1.081485    0.310730
H        4.521864   -1.299166   -0.750490
H        5.315865   -0.659269    0.705482
H        4.192574   -2.011927    0.852575

33
Ni-F-c_092, G=-766.896450 a.u., freq(imag)=i15.56
C        3.760712   -1.319120    0.285985
C        2.478915   -1.704509   -0.007108
C        1.268908   -0.933266   -0.133615
C        4.273080   -0.018758    0.540568
C        1.190107    0.515780   -0.057196
C        3.584088    1.168191    0.512567
C        2.211110    1.392536    0.220109
H        4.488704   -2.124935    0.340606
H        2.296478   -2.766285   -0.151316
H        5.332801    0.036600    0.774823
H        4.156739    2.067520    0.722818
O        0.201793   -1.597924   -0.335127
N       -0.155995    1.026934   -0.352029
C       -0.203423    1.453153   -1.788328
H        0.061469    0.610780   -2.431573
H       -1.215971    1.781069   -2.031127
H        0.494367    2.280168   -1.972313
H        1.939015    2.444003    0.222825
C       -0.559652    2.154210    0.525537
H       -1.608586    2.384396    0.335874
H       -0.439656    1.864681    1.571427
H        0.014963    3.068063    0.331299
Ni      -1.445663   -0.702384   -0.320397
C       -3.461694   -0.477365    0.555091
C       -3.287421    0.199024   -0.632062
H       -3.865403   -1.485713    0.515270
H       -2.056254   -2.006728   -0.489732
H       -3.138056    1.276058   -0.637469
H       -3.600890   -0.252347   -1.570897
C       -3.379495    0.119882    1.928761
H       -2.965270    1.131085    1.931287
H       -4.394483    0.168249    2.346992
H       -2.795200   -0.513611    2.605667

31
Ni-F-c_093, G=-728.437194 a.u., freq(imag)=i50.71
C        3.857561   -0.935746    0.240043
C        2.684476   -1.649227    0.025815
C        1.443413   -0.978413   -0.076497
C        1.446679    0.425909    0.047937
C        2.628309    1.137733    0.260468
C        3.843905    0.460900    0.358850
H        4.800439   -1.472656    0.315282
H        2.687512   -2.730996   -0.069559
H        2.608763    2.221633    0.351445
H        4.764357    1.012222    0.525851
O        0.319526   -1.640352   -0.285462
N        0.126080    1.070843   -0.065604
C       -0.191042    1.802157    1.185146
H        0.536751    2.601581    1.377902
H       -1.184589    2.254282    1.115546
H       -0.170831    1.100395    2.021829
C        0.106165    1.999022   -1.224934
H        0.849259    2.798861   -1.107805
H        0.334694    1.435990   -2.132294
H       -0.882737    2.453898   -1.323170
Ni      -1.176423   -0.564906   -0.386751
C       -3.309694   -0.442223    0.025420
C       -2.846816    0.633651   -0.703376
H       -3.816726   -1.244252   -0.502169
H       -1.858193   -1.820324   -0.687866
H       -2.641469    1.578922   -0.211390
H       -2.980666    0.666941   -1.782298
C       -3.482324   -0.456247    1.521008
H       -2.948355    0.365968    2.006462
H       -4.549956   -0.362664    1.765758
H       -3.130965   -1.400622    1.949157

35
Ni-F-c_094, G=-768.086573 a.u., freq(imag)=i93.57
C        2.754845    1.519575    0.065005
C        1.555551    0.812704   -0.001932
C        1.534541   -0.584727    0.028419
C        2.744465   -1.275564    0.124580
C        3.952952   -0.582392    0.192612
C        3.954071    0.810980    0.163037
H        2.771881    2.601850    0.043410
H        2.751036   -2.360626    0.146878
H        4.885833   -1.131002    0.268385
H        4.889061    1.359435    0.216020
C        0.046394   -2.119128    1.169251
H       -0.926893   -2.612586    1.128439
H        0.818245   -2.893209    1.241612
H        0.095277   -1.486409    2.058126
C        0.268463    2.879672   -0.197387
H       -0.780110    3.141982   -0.299148
H        0.685881    3.315406    0.713630
H        0.830349    3.201738   -1.077389
N        0.235735   -1.274531   -0.048098
C        0.193893   -2.121908   -1.279516
H        0.983202   -2.881383   -1.263091
H       -0.771345   -2.626161   -1.346189
H        0.330603   -1.486834   -2.157257
O        0.309338    1.431149   -0.103359
Ni      -1.219441    0.215033   -0.124257
C       -3.338906   -0.163085    0.545331
C       -2.832377   -1.026995   -0.410146
H       -3.127833   -0.389583    1.592083
H       -2.096983    1.371822   -0.195270
H       -3.148325   -0.933561   -1.448429
H       -2.442502   -1.992208   -0.107728
C       -4.425716    0.849238    0.317842
H       -4.526358    1.120628   -0.735776
H       -5.368686    0.389108    0.646453
H       -4.281899    1.752974    0.915418

39
Ni-F-c_095, G=-1074.136632 a.u., freq(imag)=i75.53
C       -1.599052   -0.836363    0.012088
C       -1.682848    0.561974    0.067939
C       -2.939725    1.177069    0.187051
C       -4.101023    0.413336    0.249916
C       -4.011018   -0.979496    0.191053
C       -2.769945   -1.602339    0.072289
H       -3.009321    2.260581    0.230846
H       -5.068342    0.896930    0.342896
H       -4.909860   -1.586659    0.237083
H       -2.729898   -2.685339    0.026537
N       -0.277250   -1.506151   -0.118518
P       -0.118293    1.489040   -0.031085
C       -0.078005   -2.440348    1.040478
H       -0.882873   -3.181018    1.090334
H        0.877202   -2.950204    0.920861
H       -0.068665   -1.863306    1.967374
C       -0.244924   -2.282870   -1.403986
H        0.715169   -2.791760   -1.485195
H       -1.054302   -3.019988   -1.434384
H       -0.362113   -1.592716   -2.241943
C       -0.093397    2.609751    1.435321
H        0.811050    3.226650    1.409902
H       -0.964152    3.273140    1.448303
H       -0.084524    2.018675    2.355487
C       -0.302904    2.643034   -1.459272
H       -1.169971    3.299289   -1.333453
H        0.593748    3.264998   -1.548632
H       -0.420704    2.072226   -2.384674
Ni       1.337344   -0.277782   -0.157400
C        3.425998    0.203003    0.531543
C        3.024738    0.947683   -0.554993
H        3.178445    0.588629    1.522858
H        2.133016   -1.512923   -0.271992
H        3.355940    0.676892   -1.556369
H        2.660842    1.960463   -0.424993
C        4.450472   -0.896182    0.510067
H        4.598266   -1.303254   -0.492982
H        5.402513   -0.465980    0.853237
H        4.197841   -1.709486    1.195041

33
Ni-F-c_096, G=-1089.862470 a.u., freq(imag)=i17.26
C        3.989301   -0.954469    0.436901
C        2.742939   -1.485897    0.197678
C        1.461463   -0.874125   -0.000205
C        4.375066    0.403345    0.539627
C        1.235821    0.546020   -0.091661
C        3.565057    1.500876    0.370998
C        2.181721    1.541640    0.063018
H        4.785214   -1.682242    0.574123
H        2.702271   -2.572278    0.179336
H        5.422359    0.592077    0.759997
H        4.038767    2.474506    0.464326
N       -0.140430    0.959954   -0.436006
C       -0.188124    1.219949   -1.914727
H        0.112288    0.319181   -2.453811
H       -1.209013    1.479820   -2.199041
H        0.479989    2.047369   -2.185754
H        1.814720    2.553973   -0.067195
C       -0.579166    2.173968    0.304757
H       -1.635413    2.338035    0.099906
H       -0.442302    2.016064    1.376363
H       -0.045591    3.080429   -0.004441
S        0.158591   -1.981918   -0.129300
Ni      -1.543320   -0.641530   -0.226873
C       -3.607048   -0.134819    0.602271
C       -3.389242    0.331009   -0.668676
H       -4.005757   -1.139716    0.717152
H       -2.245359   -1.916749   -0.251553
H       -3.211464    1.388123   -0.851002
H       -3.670579   -0.270581   -1.530354
C       -3.547427    0.672080    1.864898
H       -3.160692    1.682443    1.711042
H       -4.564025    0.757957    2.272159
H       -2.949087    0.167970    2.632760

31
Ni-F-c_097, G=-1051.421227 a.u., freq(imag)=i39.13
C        1.655402   -0.881671    0.009958
C        1.494320    0.510838    0.033396
C        2.602694    1.351755    0.187256
C        3.884189    0.821760    0.321100
C        4.055418   -0.566109    0.299904
C        2.957073   -1.404016    0.146258
H        2.473951    2.430652    0.204682
H        4.736383    1.484367    0.440382
H        5.048973   -0.994892    0.403014
H        3.088091   -2.482171    0.128188
N        0.133276    1.076361   -0.106026
C        0.086296    1.949225   -1.311138
H       -0.913116    2.372349   -1.423812
H        0.808340    2.772736   -1.241194
H        0.321406    1.345021   -2.189816
C       -0.193221    1.857129    1.116752
H       -1.198765    2.275160    1.034475
H       -0.149774    1.190702    1.980877
H        0.511777    2.684473    1.269904
S        0.277122   -1.970787   -0.188126
Ni      -1.291405   -0.464731   -0.334919
C       -3.452806   -0.210915    0.038224
C       -2.932095    0.810285   -0.723271
H       -3.967855   -1.022154   -0.467605
H       -2.018021   -1.713472   -0.553632
H       -2.700549    1.767446   -0.266523
H       -3.029581    0.797847   -1.806412
C       -3.661581   -0.150993    1.527888
H       -3.114500    0.677574    1.987729
H       -4.731096   -0.015670    1.743417
H       -3.347355   -1.083168    2.008291

35
Ni-F-c_098, G=-1091.077426 a.u., freq(imag)=i63.51
C        1.706814    0.713574   -0.205488
C        1.582922   -0.657790    0.040214
C        2.746532   -1.407036    0.256636
C        3.998941   -0.795984    0.233521
C        4.111980    0.572674   -0.020590
C        2.964856    1.326432   -0.252685
H        2.685954   -2.474106    0.443491
H        4.888134   -1.394296    0.405479
H        5.087370    1.047632   -0.050562
H        3.042823    2.386138   -0.476962
N        0.252336   -1.302304    0.047732
C        0.046930   -1.987701    1.360049
H       -0.939364   -2.453405    1.382202
H        0.795074   -2.769453    1.529814
H        0.115572   -1.251563    2.163953
C        0.191983   -2.294384   -1.072013
H       -0.784241   -2.780121   -1.079394
H        0.341245   -1.772876   -2.019749
H        0.963877   -3.064366   -0.963783
S        0.231925    1.674459   -0.554792
C        0.151749    2.808984    0.893583
H        1.023527    3.465409    0.869497
H       -0.757332    3.401180    0.771272
H        0.117826    2.248881    1.828584
Ni      -1.284179    0.115213   -0.202583
C       -3.467835   -0.304658    0.512608
C       -2.903640   -1.245820   -0.313259
H       -3.282363   -0.395155    1.584490
H       -2.169946    1.263476   -0.370508
H       -3.172123   -1.282292   -1.368420
H       -2.466044   -2.142048    0.110688
C       -4.544918    0.666619    0.123236
H       -4.606378    0.804241   -0.959048
H       -5.501546    0.252717    0.472790
H       -4.420075    1.639375    0.606168

25
Ni-F-c_099, G=-1092.584586 a.u., freq(imag)=i52.81
C        3.694487   -1.448713    0.085731
C        4.409562   -0.230469    0.231994
C        3.898567    1.044963    0.272760
C        2.346872   -1.666625   -0.050483
C        2.542939    1.451590    0.180191
C        1.236689   -0.748590   -0.088380
C        1.414538    0.686472    0.028353
H        4.308702   -2.345804    0.079573
H        5.488407   -0.324888    0.321490
H        4.610468    1.856982    0.390870
H        2.016291   -2.697114   -0.151403
H        2.379373    2.524509    0.238799
O        0.082671   -1.258908   -0.230011
Cl      -0.113250    1.585281   -0.043468
Ni      -1.558003   -0.337295   -0.348665
C       -3.762679   -0.311619   -0.000320
C       -3.251042    0.796025   -0.646904
H       -4.212364   -1.095229   -0.606504
H       -2.208726   -1.594281   -0.621119
H       -3.065832    1.713267   -0.089483
H       -3.325749    0.885964   -1.728941
C       -4.001861   -0.411213    1.477558
H       -3.493872    0.378526    2.038377
H       -5.081864   -0.320652    1.658618
H       -3.695307   -1.386457    1.868383

25
Ni-F-c_100, G=-732.225156 a.u., freq(imag)=i130.45
C        3.692433   -1.265527    0.075819
C        4.319086    0.004688    0.202812
C        3.728749    1.246957    0.237179
C        2.363135   -1.593259   -0.044406
C        2.347055    1.557025    0.153836
C        1.205549   -0.746045   -0.077274
C        1.305859    0.689612    0.022326
H        4.374908   -2.111918    0.072904
H        5.402550   -0.016016    0.282115
H        4.388165    2.103762    0.340085
H        2.108466   -2.646356   -0.130849
H        2.071209    2.607835    0.199215
O        0.055049   -1.274876   -0.198397
F        0.053675    1.276489   -0.033464
Ni      -1.478196   -0.170457   -0.259744
C       -3.720692    0.000847   -0.210254
C       -2.977813    1.163623   -0.365246
H       -4.129108   -0.464090   -1.106390
H       -2.374237   -1.296574   -0.440776
H       -2.806657    1.816701    0.491119
H       -2.861159    1.608522   -1.352864
C       -4.306672   -0.459520    1.095342
H       -3.790017   -0.027038    1.956393
H       -5.354998   -0.132722    1.125821
H       -4.303239   -1.549110    1.183624

29
Ni-F-c_101, G=-747.488276 a.u., freq(imag)=i58.41
C        3.677890   -1.401213    0.112140
C        4.281404   -0.152237    0.390879
C        3.662465    1.074932    0.462101
C        2.357975   -1.698859   -0.132616
C        2.297580    1.402773    0.272438
C        1.200582   -0.859169   -0.181247
C        1.226817    0.587543   -0.015674
H        4.354531   -2.252090    0.092285
H        5.353556   -0.167918    0.565281
H        4.299829    1.924556    0.691680
H        2.107768   -2.739326   -0.322200
H        2.082680    2.459780    0.381344
O       -0.041940    1.103445   -0.181780
O        0.079846   -1.427096   -0.398350
C       -0.209959    2.536109   -0.305836
H       -0.039805    3.022107    0.658585
H        0.472297    2.924267   -1.066047
H       -1.236580    2.689813   -0.625958
Ni      -1.504371   -0.429969   -0.418829
C       -3.622857   -0.365779    0.230762
C       -3.206885    0.716757   -0.517505
H       -4.155826   -1.167583   -0.274847
H       -2.190989   -1.644366   -0.770932
H       -2.946454    1.643438   -0.009545
H       -3.449978    0.783630   -1.576045
C       -3.636905   -0.424957    1.729740
H       -3.061200    0.384657    2.187989
H       -4.678194   -0.341593    2.070959
H       -3.261129   -1.386445    2.094611

27
Ni-F-c_102, G=-974.929644 a.u., freq(imag)=i39.03
C        3.868145   -1.152819    0.257908
C        2.661668   -1.776436    0.135399
C        1.465197   -0.991355   -0.007340
C        1.592540    0.493584    0.004974
C        2.897354    1.084751    0.134556
C        3.994489    0.287473    0.256806
H        4.770788   -1.748805    0.358297
H        2.559722   -2.856139    0.131267
H        2.997898    2.165236    0.137014
H        4.982164    0.725771    0.357066
O        0.340435   -1.560339   -0.140153
C        0.301905    3.088543   -0.124773
H        0.937798    3.402697   -0.960079
H       -0.674405    3.568730   -0.227445
H        0.759422    3.420760    0.814022
P        0.081360    1.263439   -0.128552
Ni      -1.338205   -0.668232   -0.349142
C       -3.466658   -0.478509    0.226733
C       -3.142118    0.227371   -0.910309
H       -3.866429   -1.483797    0.112858
H       -1.893153   -1.992514   -0.573779
H       -2.981135    1.301482   -0.867210
H       -3.313524   -0.204388   -1.894237
C       -3.518617    0.092655    1.611261
H       -3.066715    1.087129    1.673479
H       -4.571726    0.176020    1.914934
H       -3.038276   -0.572106    2.337990

33
Ni-F-c_103, G=-1053.525070 a.u., freq(imag)=i88.61
C        3.661691   -1.947868   -0.003205
C        2.300100   -2.070701    0.064062
C        1.262964   -1.062484    0.060166
C        4.464430   -0.776040   -0.098183
C        1.501572    0.369826   -0.026953
C        4.043574    0.529236   -0.145791
C        2.709206    1.023143   -0.112583
H        4.214682   -2.883920    0.019844
H        1.891655   -3.075571    0.134094
H        5.537693   -0.943927   -0.137028
H        4.816455    1.289917   -0.218402
O        0.073358   -1.513537    0.140538
C       -0.015193    2.385103   -1.522804
H       -0.003057    1.753466   -2.415694
H       -0.910515    3.014606   -1.560060
H        0.864856    3.036462   -1.531016
H        2.653691    2.109555   -0.165555
C        0.104934    2.531943    1.378884
H       -0.785842    3.167140    1.425437
H        0.189734    1.992810    2.326757
H        0.981538    3.175087    1.250064
P       -0.090642    1.329209   -0.008631
Ni      -1.540048   -0.507622    0.176785
C       -3.638317   -0.283239   -0.501445
C       -3.301421    0.566009    0.532942
H       -3.432094    0.056593   -1.518684
H       -2.211917   -1.789947    0.365035
H       -3.611139    0.336561    1.551283
H       -3.023724    1.595153    0.332236
C       -4.563126   -1.464272   -0.398805
H       -4.672246   -1.814787    0.630318
H       -5.549924   -1.143427   -0.762443
H       -4.238204   -2.296126   -1.028693

23
Ni-F-c_104, G=-991.880685 a.u., freq(imag)=i33.73
C        1.502468   -0.778902    0.037848
C        1.493441    0.732668   -0.070555
C        2.738928    1.429616    0.033149
C        3.891340    0.722621    0.218269
C        3.901406   -0.729378    0.318797
C        2.761256   -1.461730    0.233641
H        2.742957    2.511825   -0.041497
H        4.838782    1.247689    0.294045
H        4.855941   -1.225604    0.466356
H        2.744641   -2.543727    0.306350
O        0.425052   -1.408635   -0.040982
S        0.026678    1.476810   -0.308973
Ni      -1.266029   -0.562951   -0.307304
C       -3.398913   -0.221089    0.280443
C       -3.049728    0.299626   -0.946799
H       -3.838121   -1.215934    0.311890
H       -1.874025   -1.885544   -0.308714
H       -2.842354    1.361312   -1.060008
H       -3.250132   -0.262284   -1.857330
C       -3.410909    0.543014    1.568185
H       -2.910693    1.512543    1.489792
H       -4.457786    0.720266    1.853758
H       -2.963399   -0.036484    2.383419

25
Ni-F-c_105, G=-1030.829002 a.u., freq(imag)=i52.21
C        3.721794   -1.314780    0.158739
C        4.362517   -0.072503    0.267036
C        3.757849    1.177198    0.243947
C        2.376772   -1.601565    0.007251
C        2.403559    1.509807    0.114465
C        1.235338   -0.753152   -0.081254
C        1.259891    0.713400   -0.024075
H        4.374504   -2.184943    0.197569
H        5.443693   -0.092167    0.379052
H        4.426769    2.030330    0.339981
H        2.105017   -2.652207   -0.058379
H        2.194597    2.577103    0.125632
O        0.107901   -1.348827   -0.221636
S       -0.282833    1.491282   -0.145594
Ni      -1.520885   -0.424163   -0.360599
C       -3.611244   -0.280735    0.132075
C       -3.213653    0.713103   -0.741660
H       -4.126022   -1.148095   -0.269501
H       -2.164655   -1.739017   -0.568496
H       -2.998550    1.714784   -0.382211
H       -3.381488    0.607317   -1.810767
C       -3.696924   -0.107701    1.625590
H       -3.120266    0.756300    1.968470
H       -4.747330    0.037593    1.916539
H       -3.334756   -0.998752    2.148797

29
Ni-F-c_106, G=-1070.471028 a.u., freq(imag)=i43.46
C        3.733366   -1.486083   -0.164166
C        4.376517   -0.343424    0.387791
C        3.801570    0.846305    0.760898
C        2.408183   -1.696509   -0.439166
C        2.433248    1.222864    0.685350
C        1.258026   -0.840578   -0.259818
C        1.335964    0.525712    0.233190
H        4.392998   -2.318507   -0.397099
H        5.451097   -0.429784    0.526174
H        4.464440    1.604922    1.168051
H        2.132460   -2.660255   -0.859503
H        2.226262    2.226633    1.050451
O        0.137317   -1.352631   -0.573706
S       -0.258675    1.378184    0.306160
C       -0.167066    2.436876   -1.201187
H       -0.008672    1.829968   -2.093894
H       -1.125083    2.957641   -1.269079
H        0.632996    3.169418   -1.080577
Ni      -1.539172   -0.496133   -0.399075
C       -3.620918   -0.600288    0.293189
C       -3.341950    0.533272   -0.443017
H       -4.079955   -1.444538   -0.214794
H       -2.134592   -1.708465   -0.933262
H       -3.171921    1.481734    0.061577
H       -3.596892    0.576342   -1.499892
C       -3.588542   -0.679940    1.791344
H       -3.083284    0.177206    2.246100
H       -4.622753   -0.705177    2.162312
H       -3.110409   -1.604550    2.132173

23
Ni-F-c_107, G=-1054.135379 a.u., freq(imag)=i78.36
C       -1.699613    0.592740    0.038229
C       -1.283052   -0.753372   -0.031151
C       -2.331590   -1.703387    0.058728
C       -3.655604   -1.306727    0.206736
C       -4.011081    0.047605    0.270875
C       -3.012005    1.017976    0.184408
H       -2.059145   -2.753461    0.008346
H       -4.430034   -2.066953    0.272841
H       -5.048156    0.346490    0.385891
H       -3.247074    2.077041    0.229202
O       -0.026007   -1.111910   -0.166062
Cl      -0.362689    1.785711   -0.080844
Ni       1.288408    0.229521   -0.308326
C        3.396449   -0.255470   -0.076925
C        2.626305   -1.232435   -0.691455
H        4.042809    0.357520   -0.700149
H        2.279515    1.331097   -0.411765
H        2.197416   -2.051415   -0.122653
H        2.637028   -1.341161   -1.773564
C        3.716477   -0.247063    1.396115
H        3.001954   -0.844653    1.969322
H        4.718894   -0.671924    1.545821
H        3.727409    0.769820    1.799319

23
Ni-F-c_108, G=-693.765321 a.u., freq(imag)=i92.61
C        1.556355   -0.692005   -0.022365
C        1.274487    0.681694   -0.020727
C        2.402995    1.515258    0.140517
C        3.677291    0.965145    0.284280
C        3.888445   -0.418806    0.272757
C        2.794049   -1.278422    0.112880
H        2.247353    2.589968    0.148585
H        4.526762    1.632271    0.407408
H        4.886713   -0.829313    0.385244
H        2.898853   -2.358671    0.095225
O        0.035549    1.118068   -0.161770
F        0.405758   -1.499679   -0.190848
Ni      -1.196799   -0.293425   -0.359666
C       -3.295940    0.020634   -0.016683
C       -2.636691    1.070881   -0.648004
H       -3.937549   -0.618755   -0.617266
H       -2.097808   -1.460069   -0.531554
H       -2.243916    1.909999   -0.082269
H       -2.724497    1.204180   -1.723941
C       -3.524097   -0.048911    1.471611
H       -2.822154    0.585450    2.020333
H       -4.544386    0.294994    1.692444
H       -3.436571   -1.074404    1.842644

27
Ni-F-c_109, G=-709.023924 a.u., freq(imag)=i39.81
C        2.606399   -1.612907   -0.088690
C        1.396560   -0.897037   -0.165535
C        1.460662    0.489533    0.090860
C        2.640232    1.150616    0.402034
C        3.828813    0.411707    0.470491
C        3.800183   -0.962644    0.224813
H        2.577896   -2.680051   -0.287758
H        2.652809    2.218486    0.595494
H        4.760179    0.913458    0.714541
H        4.720907   -1.538567    0.275709
O        0.245269   -1.476526   -0.471931
O        0.196953    1.111254   -0.000344
C        0.189232    2.526589   -0.194931
H       -0.831478    2.812433   -0.442994
H        0.501417    3.040289    0.721022
H        0.861588    2.796503   -1.016196
Ni      -1.201735   -0.335765   -0.389676
C       -3.349538   -0.236646    0.002176
C       -2.778264    0.989550   -0.274604
H       -3.898378   -0.737804   -0.791212
H       -1.984753   -1.501258   -0.764592
H       -2.491861    1.646983    0.543353
H       -2.884315    1.440905   -1.258864
C       -3.599779   -0.759853    1.392617
H       -2.983583   -0.247430    2.137317
H       -4.656023   -0.600409    1.651541
H       -3.400592   -1.833397    1.456370

31
Ni-F-c_110, G=-1015.069341 a.u., freq(imag)=i29.56
C        3.928595   -1.118484    0.268509
C        2.722848   -1.782418    0.098839
C        1.509266   -1.057552   -0.019492
C        1.582609    0.360916    0.044953
C        2.814007    1.013846    0.213779
C        3.991830    0.284723    0.327564
H        4.844558   -1.698833    0.356518
H        2.675191   -2.866209    0.051192
H        2.848003    2.101576    0.257859
H        4.944042    0.789668    0.460509
O        0.373776   -1.712761   -0.184554
C       -0.197904    2.324050    1.300335
H        0.631166    3.039941    1.321019
H       -1.138226    2.881345    1.225051
H       -0.198100    1.761665    2.238419
C        0.075360    2.296250   -1.566906
H        0.892317    3.015592   -1.443886
H        0.254633    1.712344   -2.474295
H       -0.863989    2.847285   -1.687404
P       -0.032239    1.144642   -0.119605
Ni      -1.265058   -0.847871   -0.344495
C       -3.326939   -0.665868    0.222865
C       -3.054752    0.104813   -0.886937
H       -3.737788   -1.659813    0.076165
H       -1.797432   -2.203598   -0.598442
H       -2.925538    1.179307   -0.799498
H       -3.236558   -0.282090   -1.886465
C       -3.384275   -0.143404    1.632201
H       -2.939328    0.852495    1.719447
H       -4.431759   -0.080805    1.960185
H       -2.870065   -0.818249    2.325725

25
Ni-F-c_111, G=-1030.836136 a.u., freq(imag)=i55.33
C        3.974960   -0.846219    0.010646
C        4.384689    0.480066    0.003663
C        3.558759    1.613965   -0.003361
C        2.678280   -1.377093    0.011520
C        2.178118    1.699144   -0.005801
C        1.425177   -0.756124    0.004722
C        1.170905    0.689705   -0.006521
H        4.769910   -1.589481    0.016237
H        5.456564    0.661614    0.004498
H        4.077265    2.571057   -0.006515
H        2.631608   -2.464166    0.017611
H        1.750216    2.698741   -0.010101
O       -0.044422    1.089777   -0.018096
S        0.007637   -1.764304    0.007586
Ni      -1.496006   -0.178679   -0.000704
C       -3.568681    0.574733   -0.450559
C       -2.786161    1.482456    0.212703
H       -3.506716    0.537637   -1.538077
H       -2.457378   -1.288104    0.005943
H       -2.915670    1.650642    1.280523
H       -2.158981    2.188749   -0.320269
C       -4.742521   -0.144464    0.163905
H       -4.647686   -0.211169    1.251570
H       -5.660265    0.415450   -0.065801
H       -4.858670   -1.154324   -0.238033

27
Ni-F-c_112, G=-1032.016926 a.u., freq(imag)=i57.39
C        1.569027    0.409830    0.322506
C        1.435595   -0.864903   -0.285382
C        2.621082   -1.631332   -0.420471
C        3.839104   -1.144567    0.032689
C        3.944611    0.116827    0.641623
C        2.798059    0.890495    0.789553
H        2.540551   -2.608854   -0.886434
H        4.729323   -1.758766   -0.082799
H        4.902680    0.480061    1.000684
H        2.846697    1.865440    1.268847
O        0.284668   -1.337489   -0.716941
S        0.061593    1.349684    0.480315
C        0.163627    2.490712   -0.963019
H       -0.771948    3.054540   -1.010245
H        0.997106    3.180030   -0.811932
H        0.306711    1.921665   -1.883365
Ni      -1.274762   -0.381368   -0.410209
C       -3.382045   -0.487120    0.080098
C       -2.980810    0.804272   -0.198577
H       -3.902143   -1.043856   -0.693978
H       -1.938066   -1.506454   -1.067303
H       -2.764988    1.497487    0.609743
H       -3.165332    1.237588   -1.179255
C       -3.475602   -1.064776    1.467692
H       -2.905225   -0.477763    2.193895
H       -4.527613   -1.077284    1.786434
H       -3.113135   -2.097190    1.491791

27
Ni-F-c_113, G=-1093.769459 a.u., freq(imag)=i52.37
C        3.653269    0.956004    0.728065
C        2.405883    1.481959    0.381898
C        1.388898    0.622440   -0.031508
C        1.644427   -0.749142   -0.082993
C        2.877799   -1.285647    0.261013
C        3.892230   -0.416681    0.668884
H        4.438604    1.631745    1.050631
H        2.233114    2.550276    0.442798
H        3.042003   -2.356645    0.208466
H        4.862395   -0.818724    0.940728
O        0.114943    1.061706   -0.392229
C        0.024773    2.401827   -0.950427
H       -0.921362    2.450289   -1.485527
H        0.045691    3.143731   -0.148548
H        0.852611    2.558905   -1.644785
Cl       0.337020   -1.830970   -0.616829
Ni      -1.389509   -0.341125   -0.426869
C       -3.339155   -0.075473    0.604763
C       -2.966443    0.934105   -0.268182
H       -4.036642   -0.830660    0.248806
H       -2.275092   -1.461848   -0.646697
H       -2.524860    1.846390    0.127877
H       -3.402315    0.982952   -1.264532
C       -3.073516   -0.079130    2.079337
H       -2.334045    0.669320    2.377823
H       -4.017682    0.143955    2.596678
H       -2.754034   -1.066924    2.427453

27
Ni-F-c_114, G=-733.402541 a.u., freq(imag)=i67.07
C        3.745603    0.510712    0.625857
C        2.545515    1.214101    0.466397
C        1.413930    0.525613    0.035999
C        1.526285   -0.836813   -0.217104
C        2.691132   -1.556632   -0.069528
C        3.823739   -0.857236    0.363232
H        4.626275    1.047787    0.962188
H        2.506127    2.275940    0.679062
H        2.709903   -2.618948   -0.287531
H        4.761009   -1.387429    0.492585
O        0.151593    1.081398   -0.167843
F        0.361850   -1.478502   -0.648080
C        0.091424    2.521573   -0.332766
H       -0.902720    2.746701   -0.712434
H        0.249746    3.012704    0.630426
H        0.845949    2.835285   -1.057707
Ni      -1.295709   -0.342623   -0.508743
C       -3.311462   -0.372623    0.353543
C       -2.955954    0.780875   -0.338483
H       -3.930785   -1.106709   -0.157281
H       -2.084213   -1.459751   -0.967004
H       -2.629136    1.657026    0.218847
H       -3.324577    0.945874   -1.349297
C       -3.162203   -0.567302    1.832084
H       -2.497641    0.169418    2.292236
H       -4.156912   -0.466453    2.289811
H       -2.810620   -1.576283    2.070969

35
Ni-F-c_115, G=-1054.737846 a.u., freq(imag)=i27.02
C       -2.418336   -1.989550   -0.052258
C       -1.416370   -1.025613    0.040428
C       -1.722481    0.344446    0.018742
C       -3.064374    0.734969   -0.088351
C       -4.077656   -0.218978   -0.173334
C       -3.748625   -1.574625   -0.158421
H       -2.184314   -3.047433   -0.055720
H       -3.320700    1.790598   -0.106518
H       -5.113505    0.093036   -0.256751
H       -4.529322   -2.325053   -0.235334
C       -0.416695    2.377400    1.723425
H        0.398856    3.103662    1.792976
H       -1.373324    2.900821    1.821203
H       -0.316943    1.658904    2.541447
C        0.237617   -2.672804    0.702790
H        1.260666   -2.628727    1.070716
H       -0.439401   -2.884877    1.533437
H        0.147939   -3.439594   -0.071360
C       -0.609390    2.797546   -1.160779
H       -1.561674    3.310274   -0.993198
H        0.201126    3.530867   -1.115682
H       -0.614761    2.344533   -2.155788
O       -0.061105   -1.366733    0.155113
P       -0.316510    1.503300    0.108110
Ni       1.326172    0.124645   -0.238013
C        3.616497   -0.216842   -0.524096
C        2.812658   -1.204639   -1.021581
H        3.915601    0.589439   -1.190206
H        2.023554    1.391180   -0.407694
H        2.680637   -2.134477   -0.475149
H        2.512330   -1.203530   -2.068008
C        4.296265   -0.250158    0.813440
H        3.918939   -1.054272    1.452405
H        5.371725   -0.411834    0.660596
H        4.191568    0.703880    1.340405

29
Ni-F-c_116, G=-1070.454872 a.u., freq(imag)=i37.95
C        3.988781   -1.021338    0.088064
C        4.442108    0.297323   -0.123150
C        3.664787    1.431428   -0.229623
C        2.695796   -1.497695    0.181894
C        2.262291    1.556551   -0.128378
C        1.434504   -0.839009    0.113224
C        1.285339    0.594696    0.056742
H        4.764425   -1.778814    0.168471
H        5.517077    0.430610   -0.207277
H        4.191283    2.366270   -0.401687
H        2.608294   -2.572750    0.318456
H        1.905952    2.576157   -0.226549
O       -0.029929    1.001867    0.179430
C       -0.307483    2.345905    0.657882
H        0.411532    2.613589    1.434578
H       -0.276558    3.058505   -0.170069
H       -1.306153    2.307580    1.086211
S        0.053007   -1.858652    0.134714
Ni      -1.522975   -0.388223   -0.229941
C       -3.777525   -0.020838   -0.426513
C       -2.960940    0.943928   -0.967969
H       -4.158102   -0.799089   -1.084347
H       -2.334879   -1.572198   -0.419509
H       -2.795981    1.876626   -0.434129
H       -2.737934    0.942746   -2.033397
C       -4.396850    0.040246    0.938845
H       -3.951549    0.818746    1.565459
H       -5.467489    0.259578    0.828726
H       -4.320157   -0.921007    1.456457

27
Ni-F-c_117, G=-1032.009332 a.u., freq(imag)=i43.10
C        3.909326    0.878620   -0.120880
C        2.625158    1.429478   -0.077846
C        1.523520    0.583674    0.027179
C        1.654402   -0.812285    0.076881
C        2.955769   -1.338310    0.032374
C        4.070240   -0.505757   -0.060952
H        4.770577    1.534520   -0.206335
H        2.499539    2.505145   -0.137251
H        3.079166   -2.416707    0.072416
H        5.065013   -0.941739   -0.093397
O        0.206522    1.075562    0.081027
C        0.050914    2.413061    0.572695
H       -0.982441    2.518339    0.895995
H        0.717457    2.574060    1.424829
H        0.267506    3.143898   -0.214050
S        0.238773   -1.870839    0.196232
Ni      -1.268438   -0.328473   -0.192924
C       -3.464289   -0.021827   -0.469272
C       -2.701996    1.061929   -0.837188
H       -3.778325   -0.717577   -1.243364
H       -2.061134   -1.539362   -0.343222
H       -2.614379    1.913571   -0.168107
H       -2.426095    1.225526   -1.876438
C       -4.181712   -0.145521    0.849208
H       -3.782346    0.547799    1.595714
H       -5.247234    0.081699    0.705233
H       -4.111566   -1.161368    1.248747

31
Ni-F-c_118, G=-1071.667894 a.u., freq(imag)=i35.48
C       -3.548272   -1.477126    0.447390
C       -2.297940   -1.778803   -0.101183
C       -1.326879   -0.782049   -0.166942
C       -1.602422    0.506698    0.312110
C       -2.849951    0.791341    0.873868
C       -3.829311   -0.200585    0.933392
H       -4.300474   -2.257855    0.501467
H       -2.094503   -2.782471   -0.455518
H       -3.047329    1.785444    1.263716
H       -4.798960    0.021217    1.366451
O       -0.050140   -1.002536   -0.687437
C        0.093034   -2.088172   -1.637033
H        1.018397   -1.904749   -2.179120
H        0.144734   -3.046324   -1.113124
H       -0.749826   -2.077040   -2.331764
S       -0.327737    1.768935    0.255294
C       -0.658686    2.603506   -1.355297
H        0.131572    3.345371   -1.490539
H       -0.651062    1.886257   -2.176791
H       -1.626934    3.103287   -1.288758
Ni       1.391149    0.400529   -0.169530
C        3.378691   -0.261687    0.659613
C        3.047261   -0.807511   -0.558855
H        4.012248    0.622237    0.675507
H        2.188838    1.584597    0.064717
H        2.639928   -1.814742   -0.602713
H        3.456124   -0.393597   -1.478727
C        3.117683   -0.901826    1.989464
H        2.437007   -1.755180    1.918362
H        4.073790   -1.257302    2.398784
H        2.719946   -0.179357    2.710505

31
Ni-F-c_119, G=-1399.818574 a.u., freq(imag)=i77.88
C        4.184810    0.285132   -0.226022
C        2.995560    1.010506   -0.174740
C        1.754904    0.360857   -0.052539
C        1.777701   -1.033719    0.015131
C        2.943648   -1.787546   -0.032372
C        4.158349   -1.109366   -0.155029
H        5.131316    0.807521   -0.321162
H        3.031260    2.094982   -0.230333
H        2.910188   -2.870224    0.024255
H        5.082183   -1.677885   -0.194413
P        0.160336    1.263701    0.025481
C        0.148436    2.355263   -1.460871
H       -0.757522    2.970349   -1.453535
H        1.017840    3.019889   -1.478172
H        0.148289    1.745874   -2.369039
C        0.337469    2.428894    1.443396
H       -0.560237    3.050920    1.520062
H        0.448302    1.864632    2.373666
H        1.205418    3.083507    1.317135
Cl       0.234760   -1.945254    0.174816
Ni      -1.455978   -0.416865    0.194273
C       -3.500093    0.050135   -0.554131
C       -3.081464    0.826303    0.513487
H       -3.224558    0.386305   -1.556040
H       -2.298877   -1.607072    0.371735
H       -3.445384    0.612756    1.517483
H       -2.687711    1.822755    0.342919
C       -4.563206   -1.009073   -0.504747
H       -4.747665   -1.366317    0.511153
H       -5.489855   -0.557565   -0.887949
H       -4.328236   -1.858737   -1.150872

33
Ni-F-c_120, G=-1376.493179 a.u., freq(imag)=i91.22
C        4.178332   -1.057450   -0.038655
C        2.906570   -1.574138    0.047689
C        1.621813   -0.932246    0.045997
C        4.597526    0.292626   -0.149590
C        1.416672    0.489775   -0.022926
C        3.798371    1.410542   -0.178880
C        2.381929    1.475829   -0.109223
H        4.978543   -1.793412   -0.021175
H        2.852164   -2.657525    0.123022
H        5.670626    0.454336   -0.211981
H        4.302349    2.370141   -0.260218
C       -0.507868    2.278602   -1.312585
H       -0.349210    1.787642   -2.277262
H       -1.517586    2.698157   -1.303406
H        0.203303    3.103497   -1.207015
H        2.006978    2.496746   -0.133236
C       -0.397692    2.050706    1.592716
H       -1.384699    2.505821    1.714430
H       -0.209252    1.406290    2.456318
H        0.351022    2.848852    1.569312
S        0.303598   -2.043676    0.145518
P       -0.374073    1.034023    0.047196
Ni      -1.585452   -0.916475    0.026779
C       -3.644203   -0.111298    0.269968
C       -3.612408   -1.030684   -0.750292
H       -3.839483   -0.481743    1.277871
H       -2.033052   -2.310533    0.128998
H       -3.536151   -0.702709   -1.786528
H       -3.907156   -2.061665   -0.598672
C       -3.846017    1.364988    0.058574
H       -3.572921    1.676550   -0.953973
H       -4.914039    1.586373    0.190769
H       -3.313388    1.979463    0.789951

31
Ni-F-c_121, G=-1338.056065 a.u., freq(imag)=i69.44
C       -4.186687    0.291649    0.172195
C       -2.996563    1.013358    0.135849
C       -1.763066    0.352018    0.043317
C       -1.706873   -1.055472   -0.018401
C       -2.918362   -1.773039    0.017981
C       -4.136104   -1.106789    0.112592
H       -5.139876    0.807090    0.246219
H       -3.028153    2.100411    0.181142
H       -2.891392   -2.857925   -0.028884
H       -5.058125   -1.682458    0.139917
P       -0.155654    1.199327   -0.018473
C       -0.143605    2.337692    1.442426
H        0.773939    2.936328    1.443751
H       -1.003741    3.015747    1.435928
H       -0.170342    1.742241    2.359661
C       -0.282890    2.377055   -1.441149
H        0.626714    2.982892   -1.511077
H       -0.389393    1.804654   -2.367128
H       -1.144689    3.044637   -1.335898
S       -0.174326   -1.961099   -0.141403
Ni       1.422309   -0.444588   -0.140654
C        3.436211    0.042876    0.531074
C        3.019084    0.924406   -0.442685
H        3.207169    0.291667    1.568812
H        2.176886   -1.699321   -0.316415
H        3.350392    0.805084   -1.472733
H        2.615457    1.895568   -0.177548
C        4.509289   -1.000391    0.345775
H        4.621909   -1.280617   -0.705067
H        5.466321   -0.586561    0.697235
H        4.303699   -1.903463    0.926102

35
Ni-F-c_122, G=-1377.715736 a.u., freq(imag)=i66.61
C        4.173031    0.544584   -0.152068
C        2.969090    1.234735   -0.020882
C        1.743976    0.550111   -0.051535
C        1.758057   -0.843633   -0.220667
C        2.961725   -1.538508   -0.377546
C        4.168672   -0.841278   -0.330912
H        5.112869    1.087125   -0.123870
H        2.986372    2.313661    0.107222
H        2.960328   -2.611906   -0.542905
H        5.104269   -1.379716   -0.446431
P        0.125234    1.398436    0.096820
C        0.109418    2.656418   -1.253582
H       -0.810540    3.247194   -1.192267
H        0.964841    3.335291   -1.178591
H        0.136881    2.156293   -2.225830
C        0.243519    2.407083    1.637375
H       -0.668177    3.000550    1.759987
H        0.346959    1.749322    2.505004
H        1.098932    3.089084    1.604074
S        0.203905   -1.771151   -0.337017
C        0.267161   -2.804593    1.185031
H        0.299376   -2.180938    2.079076
H       -0.637692   -3.414974    1.180430
H        1.148141   -3.446671    1.132148
Ni      -1.434175   -0.306308    0.033431
C       -3.545690    0.290508   -0.530200
C       -3.082846    0.901598    0.612048
H       -3.323398    0.772881   -1.484458
H       -2.219413   -1.558013    0.051383
H       -3.382394    0.532799    1.591956
H       -2.687575    1.910803    0.573601
C       -4.573340   -0.802617   -0.587571
H       -4.696470   -1.305512    0.374680
H       -5.532555   -0.340534   -0.862293
H       -4.341487   -1.544684   -1.355955

25
Ni-F-c_123, G=-1415.552267 a.u., freq(imag)=i34.29
C        3.982430   -1.101843    0.203428
C        4.541004    0.197275    0.258628
C        3.867274    1.396932    0.203920
C        2.666041   -1.491566    0.084796
C        2.474509    1.609076    0.082138
C        1.448672   -0.739699   -0.018533
C        1.445587    0.695104   -0.010528
H        4.697296   -1.918665    0.262373
H        5.622385    0.247606    0.354125
H        4.465048    2.302284    0.259978
H        2.504900   -2.566363    0.063949
H        2.173807    2.653031    0.059062
S        0.032120   -1.702197   -0.152384
Cl      -0.149176    1.472872   -0.145497
Ni      -1.664807   -0.316492   -0.316879
C       -3.884252   -0.004630    0.047326
C       -3.281230    0.975604   -0.705123
H       -4.391386   -0.812544   -0.475937
H       -2.408231   -1.544679   -0.477914
H       -3.001047    1.921754   -0.244326
H       -3.338386    0.953606   -1.791576
C       -4.110686    0.063063    1.528544
H       -3.543091    0.869924    2.001114
H       -5.179324    0.241670    1.710676
H       -3.861377   -0.885425    2.015109

29
Ni-F-c_124, G=-1393.440423 a.u., freq(imag)=i24.78
C        3.998354   -1.148408    0.140717
C        4.486673    0.125220    0.526713
C        3.759011    1.280355    0.692381
C        2.709900   -1.549730   -0.128900
C        2.364698    1.466355    0.516810
C        1.465566   -0.832885   -0.112778
C        1.367771    0.578971    0.153058
H        4.751324   -1.927613    0.051792
H        5.556683    0.189734    0.706594
H        4.307888    2.168287    0.994165
H        2.600047   -2.597530   -0.397467
H        2.027344    2.482169    0.710483
S        0.091426   -1.811723   -0.448879
S       -0.285154    1.327199    0.059797
C       -0.189861    2.132618   -1.596138
H        0.015747    1.392732   -2.371029
H       -1.164136    2.594274   -1.770689
H        0.578560    2.907585   -1.579002
Ni      -1.661065   -0.502959   -0.297666
C       -3.727708   -0.235706    0.511205
C       -3.423219    0.664028   -0.481908
H       -4.240838   -1.153652    0.235532
H       -2.348444   -1.752936   -0.604518
H       -3.157182    1.688011   -0.227901
H       -3.714939    0.468527   -1.511484
C       -3.610017    0.034290    1.981937
H       -3.054086    0.952102    2.195234
H       -4.619070    0.136996    2.404759
H       -3.136445   -0.804096    2.504902

23
Ni-F-c_125, G=-1377.111827 a.u., freq(imag)=i57.64
C       -3.024224    1.204737    0.181913
C       -1.767050    0.629001    0.031978
C       -1.524099   -0.748450   -0.017530
C       -2.670277   -1.566457    0.098158
C       -3.941299   -1.023553    0.251315
C       -4.128980    0.362609    0.294232
H       -3.134029    2.284174    0.210552
H       -2.536211   -2.643310    0.064184
H       -4.796612   -1.688214    0.337555
H       -5.121349    0.786353    0.413283
S        0.073093   -1.470010   -0.214367
Cl      -0.361472    1.731315   -0.111269
Ni       1.420160    0.351939   -0.344132
C        3.485869    0.021102    0.136426
C        2.982604   -0.900223   -0.771837
H        4.094701    0.837774   -0.240174
H        2.210178    1.604660   -0.505409
H        2.683370   -1.891208   -0.444769
H        3.159145   -0.772321   -1.837152
C        3.562711   -0.220059    1.620483
H        2.886276   -1.018585    1.937424
H        4.591011   -0.505132    1.886213
H        3.323054    0.687079    2.184611

27
Ni-F-c_126, G=-1355.001203 a.u., freq(imag)=i37.67
C       -1.756374    0.439821   -0.172096
C       -1.503612   -0.925188    0.057746
C       -2.618387   -1.745336    0.331143
C       -3.905836   -1.220722    0.367430
C       -4.134845    0.138665    0.120354
C       -3.052486    0.967484   -0.162385
H       -2.454205   -2.803254    0.512931
H       -4.743474   -1.879589    0.581891
H       -5.142632    0.542675    0.136852
H       -3.210042    2.021282   -0.379194
S       -0.365258    1.511347   -0.563708
S        0.121104   -1.616678    0.001317
C       -0.263943    2.530591    0.963691
H       -0.123470    1.890448    1.835823
H        0.589632    3.200785    0.844043
H       -1.184026    3.110830    1.062162
Ni       1.412551    0.193839   -0.437762
C        3.521557   -0.142748    0.048932
C        3.009421   -1.141227   -0.748719
H        4.084223    0.658908   -0.419739
H        2.144998    1.475584   -0.692691
H        2.698766   -2.091051   -0.325332
H        3.134795   -1.106670   -1.828301
C        3.628598   -0.234567    1.547861
H        2.977822   -1.014987    1.952103
H        4.666947   -0.464957    1.826604
H        3.371140    0.717159    2.024706

27
Ni-F-c_127, G=-1416.757631 a.u., freq(imag)=i35.64
C        3.099899   -1.248572    0.260951
C        1.826127   -0.701701    0.174685
C        1.601730    0.626194   -0.200676
C        2.712510    1.421046   -0.513107
C        4.001718    0.893885   -0.428936
C        4.193721   -0.433036   -0.042132
H        3.238453   -2.284751    0.550438
H        2.559227    2.448743   -0.827730
H        4.853656    1.519251   -0.675086
H        5.195176   -0.847185    0.017200
S       -0.044649    1.334534   -0.307908
C       -0.233467    2.040478    1.384569
H        0.541813    2.793892    1.535458
H       -1.214330    2.519510    1.422290
H       -0.163565    1.260557    2.144535
Cl       0.442330   -1.768614    0.548748
Ni      -1.379405   -0.634148   -0.244676
C       -3.575900   -0.249381   -0.247015
C       -2.917249    0.109298   -1.406907
H       -4.033668   -1.234694   -0.199504
H       -2.045113   -1.930562   -0.186641
H       -2.675334    1.149854   -1.609321
H       -2.888102   -0.574210   -2.253523
C       -3.936816    0.688275    0.864487
H       -3.447054    1.661545    0.770050
H       -5.023370    0.851571    0.838269
H       -3.713319    0.257605    1.846781

29
Ni-F-c_128, G=-685.701507 a.u., freq(imag)=i66.75
C       -2.976918    0.692582    0.296036
C       -0.900253    2.102890    0.213478
C       -3.147629   -0.637732    0.123352
C       -0.915735   -0.257831   -0.120439
H       -4.041798   -1.241370    0.151686
N       -1.887300   -1.191295   -0.131430
N       -1.609050    0.908949    0.144023
C       -1.699919   -2.629760   -0.337256
H       -1.583084   -3.138772    0.623666
H       -2.573179   -3.031296   -0.854643
H       -0.819880   -2.797052   -0.953956
H       -1.467427    3.012032    0.409382
H       -3.682731    1.482828    0.500989
N        0.364056    2.055439    0.042896
C        1.152048    3.287879    0.098678
H        1.902526    3.189632    0.886648
H        1.675501    3.412211   -0.852328
H        0.521848    4.162859    0.292631
Ni       1.063757    0.261979   -0.285324
C        2.466655   -1.393384    0.207023
C        1.905184   -1.510024   -1.040558
H        3.422111   -0.882957    0.295661
H        2.387373    0.894780   -0.375834
H        1.094642   -2.206128   -1.222611
H        2.424349   -1.127035   -1.916008
C        1.986939   -2.092955    1.443200
H        1.004695   -2.554284    1.309153
H        2.705592   -2.881910    1.705247
H        1.948078   -1.410577    2.299890

25
Ni-F-c_129, G=-666.278890 a.u., freq(imag)=i101.05
C        3.171502   -0.553824   -0.120566
C        1.216828   -2.147318   -0.031403
C        3.184374    0.795679   -0.127472
C        0.986202    0.213329    0.002421
H        4.010132    1.489140   -0.178966
N        1.850708    1.234854   -0.058011
N        1.818261   -0.903902   -0.042404
C        1.486654    2.657069   -0.032751
H        1.356604    2.995518    0.998487
H        2.283372    3.233484   -0.505049
H        0.565938    2.804299   -0.596387
O       -0.006218   -2.231117    0.027603
H        1.865950   -3.026685   -0.078161
H        3.969528   -1.279056   -0.167959
Ni      -0.938019   -0.474126    0.146273
C       -2.686583    0.776608   -0.440433
C       -1.951882    1.258867    0.627485
H       -2.343481    1.036613   -1.444301
H       -2.176985   -1.229277    0.265888
H       -2.327252    1.139326    1.642888
H       -1.197113    2.020491    0.478501
C       -4.079635    0.219127   -0.367399
H       -4.345218   -0.101466    0.642706
H       -4.768571    1.021011   -0.669820
H       -4.226178   -0.612827   -1.060686

25
Ni-F-c_130, G=-989.249946 a.u., freq(imag)=i87.49
C        3.068023    0.278895    0.304192
C        1.704108   -1.789928    0.262434
C        2.741119    1.570240    0.107176
C        0.786751    0.408147   -0.123469
H        3.350160    2.461422    0.119900
N        1.360368    1.621085   -0.153095
N        1.870478   -0.435809    0.162264
C        0.683404    2.899694   -0.388740
H        0.449075    3.381508    0.564697
H        1.343057    3.547230   -0.969505
H       -0.228371    2.728603   -0.953263
H        2.603323   -2.363860    0.479062
H        4.011894   -0.197378    0.520851
S        0.235620   -2.507483    0.068754
Ni      -0.962297   -0.639009   -0.297466
C       -2.848362    0.487389    0.241574
C       -2.373890    0.771125   -1.014620
H       -3.572067   -0.317061    0.348757
H       -2.032575   -1.643320   -0.386987
H       -1.848581    1.698006   -1.213101
H       -2.744792    0.225970   -1.879753
C       -2.605765    1.311365    1.468946
H       -1.845786    2.082229    1.314129
H       -3.544462    1.805635    1.755378
H       -2.314727    0.684498    2.319657

28
Ni-F-c_131, G=-668.499084 a.u., freq(imag)=i45.97
C        1.700645    0.733972    0.129303
C        3.067811    0.900202    0.324487
C        3.897407   -0.223947    0.262584
C        3.325449   -1.466488    0.008693
C        1.941881   -1.558241   -0.175117
N        1.143372   -0.482733   -0.116381
H        4.968107   -0.124945    0.409769
H        3.472663    1.888144    0.518980
H        3.930237   -2.364861   -0.049323
H        1.459513   -2.506840   -0.373117
C        0.741794    1.838715    0.164660
H        1.104084    2.851143    0.357741
N       -0.500059    1.584835   -0.036068
C       -1.455081    2.689213   -0.011021
H       -1.948080    2.760954   -0.985605
H       -2.221068    2.488361    0.744529
H       -0.970702    3.644824    0.216300
Ni      -0.781332   -0.406169   -0.352586
C       -2.830796   -1.259131    0.038118
C       -2.788479   -0.257023   -0.902500
H       -2.800138   -2.290623   -0.302302
H       -0.764365   -1.845864   -0.581677
H       -3.093103    0.751170   -0.641182
H       -2.752927   -0.500249   -1.962795
C       -3.145898   -1.063383    1.491312
H       -3.125764   -0.010677    1.787774
H       -4.153296   -1.456023    1.687476
H       -2.459446   -1.629831    2.129864

26
Ni-F-c_132, G=-629.997270 a.u., freq(imag)=i52.92
C       -1.929272    0.176877    0.161134
C       -3.146761   -0.511316    0.316794
C       -2.849797   -1.864957    0.122693
C       -1.468136   -1.936951   -0.142741
N       -0.905210   -0.712511   -0.119718
H       -4.111259   -0.073436    0.542606
H       -3.537247   -2.700150    0.162064
H       -0.885863   -2.827050   -0.350639
C       -1.544894    1.533522    0.222103
H       -2.272065    2.322364    0.430809
N       -0.288460    1.834435    0.019126
C        0.151963    3.218083    0.061853
H       -0.684613    3.896690    0.277892
H        0.919737    3.346601    0.832948
H        0.598435    3.501873   -0.897498
Ni       0.795655    0.274935   -0.318429
C        2.674422   -0.824642   -0.082508
C        1.784065   -1.468640   -0.908555
H        3.471282   -0.238798   -0.530071
H        1.938295    1.198246   -0.456164
H        1.162024   -2.270849   -0.529618
H        1.860324   -1.375484   -1.989379
C        2.825074   -1.114651    1.387442
H        1.965411   -1.663352    1.783377
H        3.727841   -1.720610    1.550371
H        2.945060   -0.191647    1.964174

24
Ni-F-c_133, G=-649.072402 a.u., freq(imag)=i49.52
C       -1.694830    0.676301    0.148527
C       -3.052002    0.416041    0.308763
C       -3.499371   -0.902590    0.166113
C       -2.565728   -1.889336   -0.127927
C       -1.213986   -1.538606   -0.271990
N       -0.775002   -0.286262   -0.139224
H       -4.550557   -1.145783    0.282167
H       -3.739894    1.224102    0.538147
H       -2.862162   -2.925787   -0.249365
H       -0.475467   -2.298340   -0.502189
C       -1.119164    2.018859    0.272563
H       -1.760730    2.877198    0.506747
O        0.094196    2.191451    0.115021
Ni       1.104680    0.587286   -0.302419
C        2.927074   -0.630625    0.069024
C        2.166632   -1.024173   -1.013787
H        3.782252    0.016425   -0.108566
H        2.275349    1.432103   -0.426142
H        1.504708   -1.881936   -0.932608
H        2.443570   -0.715752   -2.020021
C        2.824930   -1.205525    1.449677
H        1.928065   -1.816166    1.588240
H        3.704598   -1.840113    1.627462
H        2.849343   -0.419802    2.212492

26
Ni-F-c_134, G=-650.223308 a.u., freq(imag)=i55.56
C        1.099534    1.716242    0.216530
H        1.521637    2.700514    0.426752
N       -0.162492    1.543441   -0.003932
C       -1.037597    2.713859    0.023356
H       -1.512518    2.837522   -0.955153
H       -1.824178    2.566195    0.770315
H       -0.486963    3.628433    0.267419
C        1.984408    0.591180    0.182994
C        3.318787    0.345566    0.347867
O        1.340081   -0.607028   -0.103304
C        3.512482   -1.059303    0.155966
H        4.078768    1.079387    0.579106
C        2.295045   -1.600160   -0.115081
H        4.447958   -1.597369    0.212843
H        1.934212   -2.593700   -0.328484
Ni      -0.625567   -0.398407   -0.372834
C       -2.669706   -1.148548    0.015922
C       -2.575250   -0.121306   -0.908299
H       -2.739949   -2.168618   -0.352438
H       -0.728791   -1.827213   -0.665066
H       -2.818890    0.895901   -0.618010
H       -2.590205   -0.344127   -1.973604
C       -2.957909   -0.964594    1.475794
H       -2.828205    0.070195    1.804945
H       -4.001789   -1.255764    1.660270
H       -2.337167   -1.621466    2.094129

28
Ni-F-c_135, G=-955.083677 a.u., freq(imag)=i40.51
C        1.804095    0.702375    0.103927
C        3.188267    0.812905    0.272436
C        3.988228   -0.328845    0.241610
C        3.378980   -1.562636    0.042221
C        1.993896   -1.612165   -0.122650
N        1.209623   -0.518132   -0.097083
H        5.063099   -0.250529    0.371275
H        3.625240    1.793657    0.427115
H        3.951256   -2.483036    0.009248
H        1.492680   -2.556803   -0.282711
C        0.951896    1.883098    0.138926
H        1.433845    2.847297    0.279305
C       -1.579538    3.279512    0.013036
H       -2.109958    3.437834   -0.931797
H       -2.316462    3.276881    0.822647
H       -0.874160    4.099566    0.171075
P       -0.697748    1.663617   -0.034640
Ni      -0.751729   -0.655109   -0.350992
C       -2.688087   -1.660123    0.101511
C       -2.767595   -0.792131   -0.962604
H       -2.501159   -2.711413   -0.103406
H       -0.549312   -2.074387   -0.614553
H       -3.211545    0.191348   -0.840544
H       -2.658760   -1.157099   -1.981724
C       -3.064221   -1.325085    1.513780
H       -3.200108   -0.250509    1.666712
H       -4.010991   -1.828897    1.753801
H       -2.321905   -1.699617    2.227332

24
Ni-F-c_136, G=-972.043911 a.u., freq(imag)=i52.04
C       -1.798973    0.493816    0.114357
C       -3.138430    0.113852    0.248142
C       -3.481386   -1.236721    0.146550
C       -2.465585   -2.155116   -0.082550
C       -1.144575   -1.697082   -0.208206
N       -0.798583   -0.411225   -0.119692
H       -4.514073   -1.554850    0.246376
H       -3.895002    0.869929    0.430973
H       -2.670058   -3.216927   -0.168311
H       -0.348075   -2.408038   -0.387543
C       -1.412934    1.883395    0.231070
H       -2.196278    2.617897    0.414628
S        0.146181    2.393923    0.107395
Ni       1.083222    0.421098   -0.288746
C        2.971253   -0.860215    0.008558
C        2.149313   -1.240551   -1.024538
H        3.804758   -0.197249   -0.210212
H        2.283051    1.240778   -0.376335
H        1.496669   -2.100513   -0.912944
H        2.353198   -0.909414   -2.041304
C        2.941723   -1.434681    1.391899
H        2.067380   -2.068327    1.566502
H        3.844876   -2.042876    1.539487
H        2.972100   -0.645525    2.151403

22
Ni-F-c_137, G=-610.592199 a.u., freq(imag)=i56.41
C       -1.899425    0.416021    0.177530
C       -3.121880   -0.282687    0.321604
C       -2.825316   -1.621671    0.091355
C       -1.435684   -1.685496   -0.184290
N       -0.874258   -0.472254   -0.132790
H       -4.085199    0.148931    0.562504
H       -3.509476   -2.460156    0.111716
H       -0.854965   -2.571265   -0.416069
C       -1.506100    1.755407    0.267389
H       -2.221757    2.551077    0.505688
O       -0.295417    2.093272    0.072091
Ni       0.808263    0.556269   -0.319937
C        2.695965   -0.463666   -0.043676
C        1.865843   -1.108274   -0.937455
H        3.499270    0.154106   -0.432849
H        1.919472    1.505520   -0.465183
H        1.260538   -1.950000   -0.619786
H        1.997962   -0.976533   -2.008876
C        2.787228   -0.801071    1.420796
H        1.928415   -1.388788    1.758218
H        3.700590   -1.384955    1.603849
H        2.853139    0.104757    2.032298

22
Ni-F-c_138, G=-933.572371 a.u., freq(imag)=i53.70
C       -1.971659    0.111007    0.169918
C       -3.101504   -0.753505    0.298634
C       -2.638309   -2.035310    0.077349
C       -1.240996   -1.913806   -0.178895
N       -0.832814   -0.646396   -0.124741
H       -4.113274   -0.442083    0.525159
H       -3.204076   -2.957700    0.088604
H       -0.555151   -2.723115   -0.399083
C       -1.851638    1.482590    0.275126
H       -2.727828    2.087758    0.502531
S       -0.362171    2.273067    0.054702
Ni       0.835891    0.412810   -0.333048
C        2.783365   -0.564336   -0.037665
C        1.979950   -1.245782   -0.921280
H        3.549711    0.095757   -0.432578
H        1.903050    1.410332   -0.491232
H        1.409922   -2.106961   -0.591730
H        2.095885   -1.113968   -1.994474
C        2.886540   -0.877316    1.430840
H        2.065130   -1.515429    1.770337
H        3.834549   -1.397127    1.630058
H        2.887071    0.038309    2.031559

22
Ni-F-c_139, G=-630.808362 a.u., freq(imag)=i47.93
C       -2.010851    0.463089    0.183278
C       -3.236868   -0.144254    0.316621
C       -3.029160   -1.538313    0.129516
C       -1.694435   -1.708556   -0.106908
O       -1.047160   -0.506988   -0.078368
H       -4.174739    0.354364    0.522758
H       -3.774898   -2.319908    0.163451
H       -1.082947   -2.575682   -0.305380
C       -1.490180    1.788221    0.228238
H       -2.163529    2.627660    0.430024
O       -0.275272    2.011040    0.039707
Ni       0.861164    0.507653   -0.317299
C        2.878985   -0.466621   -0.112004
C        1.939959   -1.147738   -0.859788
H        3.603707    0.149584   -0.640284
H        1.946395    1.426206   -0.531183
H        1.386062   -1.970459   -0.409044
H        1.965434   -1.106010   -1.947235
C        3.146768   -0.681027    1.346714
H        2.369699   -1.275017    1.836240
H        4.101659   -1.216277    1.444448
H        3.264725    0.270050    1.875862

22
Ni-F-c_140, G=-953.775836 a.u., freq(imag)=i54.44
C        2.035677   -1.700107   -0.107168
C        3.334160   -1.348097    0.129341
C        3.352657    0.058780    0.312795
C        2.055201    0.513611    0.179389
O        1.234661   -0.589038   -0.081453
H        1.533687   -2.635204   -0.301975
H        4.177708   -2.022834    0.166227
H        4.215736    0.677801    0.518848
C        1.417344    1.765178    0.235916
H        2.046146    2.631191    0.438068
S       -0.215525    1.981595    0.007190
Ni      -0.736367   -0.297206   -0.355970
C       -2.837532   -0.890235    0.014511
C       -2.666593    0.107919   -0.931100
H       -2.959056   -1.912774   -0.334326
H       -0.912471   -1.732147   -0.614565
H       -2.852785    1.146868   -0.671273
H       -2.666434   -0.138109   -1.991391
C       -3.136531   -0.651341    1.463472
H       -2.940273    0.379750    1.770146
H       -4.202106   -0.863631    1.632150
H       -2.577062   -1.336604    2.108888

33
Ni-F-c_141, G=-800.796791 a.u., freq(imag)=i67.61
C        2.318319    1.190597    0.124403
C        1.407975   -1.121338    0.004730
C        2.714690   -1.592770    0.144817
C        3.793966   -0.683085    0.275830
C        3.637313    0.687338    0.270596
C        1.690005    2.418790    0.062110
C        0.039370    0.849101   -0.132651
H        2.900445   -2.658803    0.150579
H        4.794251   -1.095543    0.384352
H        4.474330    1.367780    0.371790
H        2.089830    3.418575    0.116519
N        0.329305    2.177154   -0.091517
N        1.271367    0.270873    0.001152
C       -0.643783    3.256330   -0.203262
H       -1.405974    3.165809    0.574630
H       -0.127432    4.209537   -0.075734
H       -1.123312    3.243760   -1.185572
N        0.238050   -1.756857   -0.129901
C        0.300222   -3.211362   -0.138534
H       -0.707914   -3.615188   -0.210433
H        0.885306   -3.591178   -0.991461
H        0.766250   -3.602313    0.780273
Ni      -1.295418   -0.626779   -0.326165
C       -3.372852   -0.292285    0.123477
C       -2.898765    0.609212   -0.809268
H       -3.949740   -1.143981   -0.220935
H       -2.057529   -1.879190   -0.510517
H       -2.642653    1.617156   -0.512471
H       -3.063382    0.442683   -1.871378
C       -3.470714   -0.004680    1.598884
H       -2.840046    0.840530    1.891699
H       -4.511798    0.232420    1.863242
H       -3.174467   -0.875510    2.193088

37
Ni-F-c_142, G=-840.465602 a.u., freq(imag)=i76.46
C        2.118014    1.553245    0.061512
C        1.583002   -0.831615    0.071195
C        2.899219   -1.122907    0.241956
C        3.870165   -0.066967    0.329969
C        3.496206    1.243693    0.240116
C        1.348238    2.683885   -0.071196
C       -0.098718    0.915912   -0.181454
H        3.223388   -2.154924    0.309203
H        4.913381   -0.329701    0.467338
H        4.218628    2.049742    0.302279
H        1.625929    3.726216   -0.074581
N        0.037263    2.269158   -0.215731
N        1.196717    0.491544   -0.013588
C       -1.050554    3.237823   -0.357541
H       -1.200053    3.772467    0.584752
H       -0.799168    3.953483   -1.143868
H       -1.965001    2.718670   -0.628521
N        0.473267   -1.763268   -0.051396
C        0.651616   -2.608651   -1.280102
H        1.575084   -3.194532   -1.211678
H       -0.204334   -3.276988   -1.367185
H        0.697013   -1.961344   -2.158040
C        0.395038   -2.639135    1.163706
H       -0.458365   -3.306929    1.052371
H        1.312403   -3.228037    1.275720
H        0.254853   -2.014902    2.048132
Ni      -1.267196   -0.722511   -0.252358
C       -3.351973   -0.287012    0.347239
C       -3.081742    0.069106   -0.952737
H       -3.749143   -1.282017    0.530081
H       -1.904054   -2.056336   -0.303210
H       -2.915944    1.102772   -1.232546
H       -3.295582   -0.620972   -1.764987
C       -3.375742    0.641387    1.524658
H       -2.928435    1.613722    1.305668
H       -4.420331    0.802087    1.825998
H       -2.866142    0.203221    2.390181

29
Ni-F-c_143, G=-781.403256 a.u., freq(imag)=i58.88
C        2.353063    0.914581    0.127204
C        1.349634   -1.362365   -0.031758
C        2.622959   -1.892856    0.108013
C        3.742358   -1.030172    0.257095
C        3.645978    0.345152    0.270376
C        1.769502    2.166530    0.082297
C        0.062575    0.660855   -0.139883
H        2.739931   -2.969568    0.099009
H        4.723466   -1.486015    0.364745
H        4.514292    0.983172    0.385051
H        2.203309    3.151144    0.153530
N        0.400803    1.974746   -0.076873
N        1.272870    0.035405   -0.013326
C       -0.540845    3.082533   -0.183504
H       -1.347130    2.964244    0.544039
H       -0.014933    4.015625    0.026692
H       -0.964616    3.133505   -1.190448
O        0.220640   -1.966039   -0.179139
Ni      -1.292416   -0.811074   -0.358239
C       -3.324991   -0.453975    0.171896
C       -2.895854    0.399567   -0.829098
H       -3.918479   -1.320003   -0.101285
H       -2.055673   -2.058530   -0.568350
H       -2.617690    1.420532   -0.601143
H       -3.115153    0.177918   -1.871008
C       -3.343526   -0.098369    1.634970
H       -2.699661    0.758657    1.855436
H       -4.369782    0.150445    1.942407
H       -3.016194   -0.942694    2.250899

37
Ni-F-c_144, G=-1127.110581 a.u., freq(imag)=i78.90
C        2.036603    1.859468    0.040351
C        1.781192   -0.574443    0.069654
C        3.131259   -0.701682    0.199130
C        3.980699    0.455703    0.248919
C        3.447231    1.710802    0.172150
C        1.152854    2.906058   -0.061277
C       -0.108370    0.996103   -0.147884
H        3.572903   -1.690507    0.267135
H        5.052089    0.320488    0.350363
H        4.069223    2.598439    0.210341
H        1.322119    3.971441   -0.064030
N       -0.109348    2.359642   -0.171962
N        1.235939    0.705065   -0.013559
C       -1.293197    3.215138   -0.243405
H       -1.529638    3.612521    0.747931
H       -1.097892    4.043443   -0.927990
H       -2.133755    2.638111   -0.614150
C        0.902518   -2.939561   -1.414726
H        1.898678   -3.370951   -1.275285
H        0.165684   -3.745432   -1.479205
H        0.881394   -2.373559   -2.349923
C        0.654630   -2.869019    1.496967
H       -0.091406   -3.668857    1.477658
H        1.655131   -3.310341    1.544336
H        0.486937   -2.257739    2.387772
P        0.454306   -1.839405   -0.012346
Ni      -1.306955   -0.614255   -0.231285
C       -3.554763   -0.291317    0.219072
C       -3.208632    0.092954   -1.043237
H       -3.841020   -1.328371    0.377565
H       -1.818985   -2.020610   -0.248155
H       -3.106498    1.137752   -1.313313
H       -3.251646   -0.616212   -1.866757
C       -3.741031    0.618093    1.396884
H       -3.427426    1.644436    1.190426
H       -4.803180    0.633312    1.676054
H       -3.194654    0.250117    2.273436

29
Ni-F-c_145, G=-1104.385434 a.u., freq(imag)=i60.66
C        2.344318    1.133843    0.099037
C        1.598905   -1.214138    0.024574
C        2.914771   -1.595961    0.157260
C        3.954900   -0.629302    0.261979
C        3.694604    0.718320    0.236176
C        1.667472    2.330708    0.037190
C        0.077311    0.688460   -0.129713
H        3.146701   -2.654360    0.181717
H        4.979076   -0.976538    0.365746
H        4.479551    1.461736    0.317082
H        2.028273    3.345935    0.081492
N        0.322768    2.029798   -0.096747
N        1.340593    0.154530   -0.004857
C       -0.687423    3.076793   -0.194507
H       -1.464568    2.923981    0.556831
H       -0.209566    4.040926   -0.011449
H       -1.137256    3.088573   -1.190510
S        0.203182   -2.247037   -0.109666
Ni      -1.356474   -0.687137   -0.310184
C       -3.439694   -0.278464    0.133696
C       -2.956483    0.546350   -0.860800
H       -4.019364   -1.151466   -0.147644
H       -2.138157   -1.934894   -0.469973
H       -2.684181    1.568835   -0.640151
H       -3.118292    0.300741   -1.907786
C       -3.520796    0.104981    1.587523
H       -2.895064    0.973360    1.817029
H       -4.560235    0.348532    1.851753
H       -3.207389   -0.722786    2.232422

33
Ni-F-c_146, G=-1144.037747 a.u., freq(imag)=i83.42
C        2.160544    1.543353   -0.028105
C        1.717578   -0.831118    0.281268
C        3.047532   -1.057372    0.457853
C        3.985682    0.024378    0.360928
C        3.554015    1.299681    0.128523
C        1.362634    2.638270   -0.254119
C       -0.048340    0.839013   -0.140050
H        3.395649   -2.059810    0.681366
H        5.042229   -0.183845    0.488933
H        4.244667    2.133282    0.065070
H        1.618078    3.679657   -0.372969
N        0.061136    2.186731   -0.315117
N        1.265134    0.457268    0.037266
C       -1.047795    3.126254   -0.487320
H       -1.231192    3.662952    0.447884
H       -0.793845    3.842305   -1.271927
H       -1.942913    2.585708   -0.776544
S        0.401491   -2.030371    0.430459
C        0.693798   -3.098391   -1.043420
H        1.652658   -3.605076   -0.923699
H       -0.115949   -3.830400   -1.045715
H        0.672888   -2.508235   -1.959769
Ni      -1.330996   -0.725809   -0.110959
C       -3.466087   -0.225241    0.322590
C       -3.104020    0.028513   -0.978080
H       -3.875460   -1.205420    0.554849
H       -1.989842   -2.054351   -0.116964
H       -2.913188    1.036429   -1.326738
H       -3.268194   -0.722153   -1.747260
C       -3.548204    0.783235    1.428262
H       -3.098736    1.742640    1.161982
H       -4.605956    0.953850    1.672577
H       -3.074789    0.409612    2.343395

28
Ni-F-c_147, G=-1148.917205 a.u., freq(imag)=i58.71
C        3.871024   -1.079130    0.281594
C        2.608149   -1.665558    0.170532
C        1.386231   -1.015709    0.019738
C        4.242684    0.271401    0.270110
C        1.092474    0.341761   -0.060989
C        3.433741    1.398527    0.141837
C        2.044347    1.458517   -0.006334
H        4.688837   -1.786584    0.393032
H        2.574490   -2.750366    0.205150
H        5.306892    0.463706    0.374202
H        3.944399    2.358987    0.157888
C       -0.060915    2.185025   -0.256703
H       -0.939463    2.804271   -0.376200
C        1.249326    2.617365   -0.136114
H        1.597873    3.640941   -0.141176
N       -0.172187    0.821934   -0.211742
Cl      -0.040810   -2.074080   -0.091619
Ni      -1.669386   -0.471992   -0.339673
C       -3.717696    0.111070    0.221474
C       -3.163310    0.825171   -0.828918
H       -4.394567   -0.706663   -0.011866
H       -2.598324   -1.592674   -0.475466
H       -2.761360    1.818599   -0.657884
H       -3.413572    0.569508   -1.856528
C       -3.690720    0.542785    1.657684
H       -2.962970    1.337405    1.844250
H       -4.688881    0.917028    1.926033
H       -3.483475   -0.299889    2.325638

28
Ni-F-c_148, G=-1148.951151 a.u., freq(imag)=i74.20
C        2.633455   -1.853058    0.192861
C        1.425160   -1.217914    0.039709
C        1.292824    0.188649   -0.020299
C        2.496408    0.955482    0.089130
C        3.743633    0.296124    0.247416
C        3.811586   -1.077159    0.297951
H        2.683028   -2.936169    0.232296
C        2.384831    2.366167    0.034430
H        4.644171    0.897279    0.327950
H        4.765486   -1.579570    0.418511
C        1.145500    2.942224   -0.118169
C        0.015188    2.110287   -0.219492
H        3.280855    2.975101    0.114392
H        1.017980    4.017920   -0.163464
H       -0.959774    2.563977   -0.340820
N        0.057029    0.780280   -0.176954
Cl      -0.055138   -2.179826   -0.092281
Ni      -1.540552   -0.477319   -0.342375
C       -3.621981    0.105475    0.181292
C       -3.035599    0.818176   -0.852446
H       -4.293115   -0.712224   -0.069769
H       -2.502761   -1.561617   -0.494546
H       -2.663589    1.820828   -0.669682
H       -3.259698    0.563799   -1.886645
C       -3.632336    0.531606    1.618679
H       -2.917834    1.332907    1.826710
H       -4.640687    0.893491    1.864902
H       -3.432488   -0.312050    2.287750

28
Ni-F-c_149, G=-788.551640 a.u., freq(imag)=i55.53
C        3.687643   -1.366346    0.250492
C        2.390200   -1.863385    0.106653
C        1.243404   -1.101157   -0.029296
C        4.149547   -0.040959    0.287704
C        1.047834    0.268683   -0.063903
C        3.433543    1.151985    0.189522
C        2.052475    1.322484    0.030847
H        4.457271   -2.127756    0.345763
H        2.249784   -2.940285    0.098016
H        5.223715    0.068172    0.408370
H        4.019873    2.066804    0.241874
C       -0.017796    2.159713   -0.218201
H       -0.867419    2.821095   -0.329532
C        1.314468    2.522905   -0.073448
H        1.710878    3.528542   -0.046916
N       -0.192877    0.803732   -0.211033
F        0.061111   -1.809481   -0.160888
Ni      -1.620048   -0.557430   -0.389983
C       -3.647628   -0.154803    0.249382
C       -3.183423    0.650484   -0.786488
H       -4.289862   -0.994754   -0.001423
H       -2.463156   -1.726033   -0.602863
H       -2.831013    1.657034   -0.579139
H       -3.466160    0.433666   -1.814527
C       -3.595332    0.212249    1.703142
H       -2.899570    1.031259    1.905735
H       -4.601103    0.527769    2.015760
H       -3.331364   -0.649386    2.325184

28
Ni-F-c_150, G=-788.584436 a.u., freq(imag)=i63.33
C        2.371055   -2.080532    0.144864
C        1.245513   -1.325442   -0.011740
C        1.228512    0.079503   -0.033387
C        2.477472    0.750849    0.116961
C        3.659204   -0.020247    0.284132
C        3.605278   -1.397530    0.298193
H        2.314208   -3.163647    0.149146
C        2.447933    2.167512    0.085637
H        4.608599    0.493449    0.399355
H        4.512215   -1.978995    0.424927
C        1.245799    2.818370   -0.086807
C        0.062909    2.064221   -0.225979
H        3.373363    2.725552    0.196010
H        1.188941    3.900676   -0.118161
H       -0.884055    2.573950   -0.363228
N        0.032314    0.735479   -0.199759
F        0.007298   -1.931776   -0.172024
Ni      -1.503740   -0.578569   -0.398097
C       -3.534760   -0.107938    0.242286
C       -3.040022    0.668154   -0.800275
H       -4.195746   -0.936056   -0.000200
H       -2.400128   -1.700205   -0.617774
H       -2.677813    1.672736   -0.601436
H       -3.326667    0.448443   -1.826789
C       -3.474553    0.268840    1.692394
H       -2.765800    1.077831    1.890195
H       -4.475163    0.602219    2.003125
H       -3.225173   -0.592946    2.320407

30
Ni-F-c_151, G=-744.646008 a.u., freq(imag)=i39.11
C        2.199380    2.007400    0.136539
C        1.056085    1.104994   -0.025957
C        3.446934    1.480274    0.280999
C        1.388880   -0.303778   -0.011353
C        2.707793   -0.847998    0.141995
C        3.731284    0.044411    0.286972
C        2.508304   -2.290671    0.085086
H        3.267495   -3.056275    0.162363
C        1.168647   -2.482555   -0.087318
H        4.291433    2.152246    0.399267
H        4.763108   -0.274488    0.407783
H        0.611724   -3.403533   -0.178991
N        0.482171   -1.243113   -0.145422
H        2.062599    3.081691    0.140178
C       -0.734539    2.704035   -0.235736
H       -1.211231    2.862270   -1.210260
H       -1.509930    2.813260    0.530827
H        0.021857    3.476692   -0.083258
N       -0.214699    1.348536   -0.186741
Ni      -1.261518   -0.496775   -0.347561
C       -3.457915   -0.482279    0.181865
C       -3.106446    0.339503   -0.861045
H       -3.814867   -1.483558   -0.045678
H       -1.753262   -1.859388   -0.457941
H       -2.997562    1.408262   -0.704939
H       -3.220067    0.001528   -1.889603
C       -3.592703   -0.053827    1.612488
H       -3.187081    0.946029    1.792411
H       -4.659154   -0.044346    1.877086
H       -3.109103   -0.765703    2.290413

32
Ni-F-c_152, G=-783.581695 a.u., freq(imag)=i57.28
C       -3.637287    1.209411    0.255979
C       -2.355136    1.694765    0.118593
C       -1.117028    0.980552   -0.027369
C       -4.157630   -0.112044    0.295544
C       -1.066494   -0.454387   -0.052089
C       -3.465462   -1.297926    0.198698
C       -2.072778   -1.465854    0.038767
H       -4.396621    1.984980    0.351308
H       -5.235984   -0.183904    0.415755
H       -4.051379   -2.214773    0.249910
C       -0.028916   -2.377851   -0.205274
H        0.807663   -3.055298   -0.318731
C       -1.364299   -2.700192   -0.063805
H       -1.797232   -3.691879   -0.037498
N        0.157695   -1.018350   -0.195531
N        0.070987    1.576620   -0.152600
C        0.146924    3.033467   -0.150097
H       -0.424456    3.475453   -0.980101
H       -0.237046    3.462809    0.787698
H        1.186663    3.333706   -0.259252
H       -2.273120    2.776062    0.122056
Ni       1.546881    0.361452   -0.326388
C        3.629495   -0.148653    0.097320
C        3.016524   -1.065886   -0.725491
H        4.274882    0.601541   -0.348956
H        2.422892    1.535309   -0.448791
H        2.620938   -1.988397   -0.316937
H        3.153758   -1.026172   -1.803472
C        3.747896   -0.299827    1.591192
H        3.044630   -1.041403    1.981720
H        4.767585   -0.621738    1.847128
H        3.568522    0.651699    2.102141

32
Ni-F-c_153, G=-783.598893 a.u., freq(imag)=i73.71
C        2.279396   -1.962229    0.162004
C        1.106511   -1.200695   -0.012578
C        1.261732    0.232722   -0.015660
C        2.541930    0.848042    0.136778
C        3.687480    0.033417    0.312525
C        3.530730   -1.341160    0.321735
H        2.224420   -3.044315    0.171274
C        2.577181    2.262698    0.097338
H        4.662705    0.495016    0.433983
H        4.405413   -1.974335    0.454151
C        1.413005    2.977276   -0.087214
C        0.197085    2.283428   -0.225876
H        3.530889    2.773126    0.209530
H        1.414452    4.061921   -0.128006
H       -0.722859    2.834703   -0.378363
N        0.114149    0.955561   -0.185001
N       -0.150576   -1.667580   -0.184555
C       -0.321886   -3.110098   -0.197841
H        0.017886   -3.572274    0.744517
H       -1.373974   -3.355210   -0.335172
H        0.248130   -3.584104   -1.014327
Ni      -1.458662   -0.322137   -0.355651
C       -3.509747    0.252273    0.117607
C       -2.874394    1.176629   -0.683236
H       -4.197008   -0.451676   -0.341969
H       -2.397472   -1.418712   -0.550756
H       -2.464413    2.075600   -0.237113
H       -3.043885    1.194966   -1.757221
C       -3.602585    0.353427    1.617438
H       -2.869964    1.056521    2.025300
H       -4.607457    0.699558    1.899662
H       -3.447960   -0.621186    2.091507

36
Ni-F-c_154, G=-823.238801 a.u., freq(imag)=i51.55
C        3.731681   -1.004247    0.319893
C        2.439386   -1.517688    0.192438
C        1.232574   -0.830497    0.023694
C        4.190858    0.320343    0.312323
C        1.075664    0.549873   -0.056398
C        3.456532    1.494299    0.170581
C        2.074035    1.624025    0.004169
H        4.506527   -1.757117    0.443195
H        2.374473   -2.600627    0.229968
H        5.263875    0.443322    0.431182
H        4.021621    2.423786    0.191029
N       -0.163304    1.087700   -0.222420
C        0.001631    2.439479   -0.273124
H       -0.848166    3.096308   -0.404794
N       -0.031088   -1.588040   -0.094712
C        0.004517   -2.460996   -1.314163
H        0.159314   -1.838283   -2.197421
H        0.808302   -3.202966   -1.246553
H       -0.954005   -2.972523   -1.398383
C       -0.260040   -2.422518    1.128898
H       -0.286751   -1.773720    2.006489
H       -1.220238   -2.926841    1.023714
H        0.529626   -3.171910    1.254959
C        1.332777    2.814468   -0.139916
H        1.724375    3.822413   -0.145718
Ni      -1.560429   -0.284948   -0.303607
C       -3.664971    0.314075    0.155427
C       -3.069492    1.045027   -0.847269
H       -4.303086   -0.520256   -0.120832
H       -2.448589   -1.450215   -0.366030
H       -2.676844    2.034891   -0.641451
H       -3.245993    0.795706   -1.891473
C       -3.722356    0.730017    1.596731
H       -3.021042    1.537364    1.826341
H       -4.738862    1.082288    1.820747
H       -3.528556   -0.114650    2.266253

36
Ni-F-c_155, G=-823.275988 a.u., freq(imag)=i63.22
C        2.427843   -1.741211    0.236204
C        1.252445   -1.041820    0.050601
C        1.274568    0.371510   -0.012770
C        2.517898    1.062143    0.114402
C        3.707683    0.314708    0.305621
C        3.660266   -1.059719    0.365597
H        2.422279   -2.825437    0.283801
C        2.494892    2.477004    0.041759
H        4.651769    0.842413    0.403036
H        4.569428   -1.633868    0.511346
C        1.296070    3.124947   -0.145547
C        0.115615    2.363324   -0.259528
H        3.423814    3.032688    0.134356
H        1.237091    4.205888   -0.207183
H       -0.828666    2.872581   -0.406567
N        0.083241    1.036634   -0.197438
N       -0.053546   -1.696615   -0.098306
C       -0.060123   -2.555120   -1.328319
H        0.703041   -3.338260   -1.256201
H       -1.043466   -3.013756   -1.432666
H        0.144519   -1.933679   -2.202215
C       -0.358048   -2.534443    1.105996
H       -1.341088   -2.987567    0.978416
H        0.391745   -3.323769    1.230923
H       -0.362482   -1.899745    1.994067
Ni      -1.439835   -0.273760   -0.309459
C       -3.556493    0.386687    0.137297
C       -2.923291    1.090261   -0.861494
H       -4.211314   -0.434619   -0.139699
H       -2.392008   -1.378818   -0.382925
H       -2.532680    2.080723   -0.657729
H       -3.092949    0.837504   -1.906255
C       -3.621958    0.812380    1.574527
H       -2.912547    1.611528    1.807821
H       -4.636244    1.178540    1.785901
H       -3.446923   -0.031114    2.250778

26
Ni-F-c_156, G=-725.231303 a.u., freq(imag)=i38.01
C       -2.172975   -2.123375    0.100388
C       -1.021464   -1.223719   -0.046236
C       -3.409976   -1.573557    0.245568
C       -1.335500    0.185012   -0.012887
C       -2.631781    0.755691    0.140111
C       -3.671008   -0.121766    0.269978
C       -2.384921    2.198576    0.104656
H       -3.118963    2.988299    0.188682
C       -1.035515    2.353951   -0.056611
H       -4.271490   -2.225947    0.351298
H       -4.699036    0.208409    0.393087
H       -0.452368    3.260093   -0.130675
N       -0.390865    1.096325   -0.126905
H       -2.013276   -3.196006    0.085258
O        0.177812   -1.542356   -0.196548
Ni       1.307450    0.248687   -0.340490
C        3.557578    0.061644    0.013073
C        2.979222   -0.884343   -0.798419
H        4.025692    0.925603   -0.454138
H        1.948897    1.545062   -0.427670
H        2.694146   -1.857371   -0.405063
H        3.026524   -0.783383   -1.882003
C        3.784741   -0.092298    1.487056
H        3.246284   -0.947046    1.906042
H        4.859423   -0.247017    1.656390
H        3.508713    0.815738    2.033158

28
Ni-F-c_157, G=-764.187063 a.u., freq(imag)=i56.74
C        3.560886   -1.465197    0.209268
C        2.264852   -1.908239    0.053657
C        1.068204   -1.137259   -0.073978
C        4.107535   -0.155689    0.287392
C        1.047184    0.285150   -0.057011
C        3.455925    1.058403    0.224572
C        2.070763    1.279634    0.066764
H        4.302213   -2.259453    0.284986
H        2.099171   -2.982005    0.019674
H        5.187052   -0.115121    0.412531
H        4.075728    1.950286    0.305222
C        0.034950    2.217434   -0.157083
H       -0.792232    2.910495   -0.251037
C        1.379463    2.521071   -0.001919
H        1.820353    3.507997    0.054406
O       -0.064185   -1.741476   -0.214801
N       -0.173886    0.867538   -0.188019
Ni      -1.542463   -0.549780   -0.365000
C       -3.606920   -0.133198    0.117152
C       -3.054670    0.814648   -0.720080
H       -4.244525   -0.898541   -0.314276
H       -2.370052   -1.749523   -0.537931
H       -2.679252    1.750173   -0.319867
H       -3.231717    0.777201   -1.792382
C       -3.679247    0.000582    1.615536
H       -2.989062    0.762258    1.990430
H       -4.700265    0.284735    1.908040
H       -3.451336   -0.949656    2.109136

28
Ni-F-c_158, G=-764.205641 a.u., freq(imag)=i68.61
C        2.211418   -2.146571    0.090232
C        1.061022   -1.365285   -0.065015
C        1.224890    0.059315   -0.030284
C        2.506144    0.665307    0.142722
C        3.639645   -0.168816    0.296447
C        3.471409   -1.543349    0.268487
H        2.111022   -3.227140    0.066820
C        2.541054    2.081462    0.144487
H        4.620691    0.276650    0.432300
H        4.340866   -2.186141    0.385196
C        1.374915    2.798433   -0.018998
C        0.155452    2.109087   -0.180684
H        3.492840    2.591804    0.272357
H        1.375642    3.883722   -0.025922
H       -0.765901    2.665380   -0.314554
N        0.072755    0.783814   -0.181751
O       -0.139572   -1.858516   -0.243369
Ni      -1.460214   -0.547297   -0.389047
C       -3.503406   -0.053147    0.126125
C       -2.922309    0.888747   -0.699056
H       -4.179389   -0.782030   -0.310427
H       -2.356010   -1.677050   -0.611223
H       -2.527433    1.805859   -0.275484
H       -3.122560    0.889856   -1.767907
C       -3.552525    0.049117    1.627690
H       -2.835798    0.781386    2.011761
H       -4.560975    0.356067    1.940228
H       -3.345983   -0.918414    2.096459

32
Ni-F-c_159, G=-803.822017 a.u., freq(imag)=i61.84
C       -3.706344    1.121807    0.279208
C       -2.417393    1.644188    0.151187
C       -1.220113    0.941325   -0.000976
C       -4.168530   -0.201648    0.289868
C       -1.056473   -0.448725   -0.058591
C       -3.434898   -1.377674    0.171130
C       -2.050781   -1.510444    0.014127
H       -4.481432    1.876532    0.387911
H       -5.242300   -0.319361    0.404912
H       -4.000241   -2.306589    0.203219
O       -0.009954    1.598173   -0.116569
N        0.182416   -0.982768   -0.211172
C        0.019884   -2.341224   -0.242637
H        0.872419   -2.996501   -0.362649
C       -1.307849   -2.709226   -0.108820
H       -1.704610   -3.715022   -0.100786
C        0.040899    3.053088   -0.119187
H       -0.335341    3.434615    0.832724
H        1.091164    3.300539   -0.239536
H       -0.540145    3.438349   -0.960080
H       -2.355569    2.725299    0.175011
Ni       1.588167    0.379506   -0.331844
C        3.665789   -0.114866    0.182028
C        3.101191   -0.899860   -0.810597
H        4.317619    0.701809   -0.115224
H        2.478281    1.536696   -0.450012
H        2.729379   -1.891242   -0.573250
H        3.312403   -0.694441   -1.857993
C        3.699157   -0.476717    1.638315
H        2.990382   -1.270877    1.888917
H        4.711614   -0.825798    1.885912
H        3.503181    0.393664    2.272985

32
Ni-F-c_160, G=-803.804346 a.u., freq(imag)=i77.95
C        3.794627   -0.670774    0.135337
C        2.452842   -1.154071    0.068648
C        1.286794   -0.407866    0.010538
C        4.172887    0.641030    0.150351
C        0.926386    0.983151   -0.002495
C        3.342322    1.808008    0.099018
C        1.982895    1.972143    0.035987
H        4.574261   -1.426455    0.176617
H        5.239723    0.839481    0.201601
H        3.901518    2.740999    0.106567
O        0.212051   -1.268558   -0.032697
N       -0.368340    1.254551   -0.052625
H        1.649126    3.001830   -0.008857
C       -0.788767    2.653138    0.028955
H       -1.853485    2.701600    0.253094
H       -0.270645    3.189053    0.832254
H       -0.615957    3.185781   -0.915780
C        0.694665   -2.567610   -0.010951
C        2.042083   -2.541573    0.053475
H        2.697539   -3.400568    0.087886
H       -0.055963   -3.340496   -0.045935
Ni      -1.530540   -0.363884   -0.278886
C       -3.728959   -0.366251   -0.029662
C       -3.223789    0.536993   -0.953171
H       -4.152718   -1.297169   -0.396717
H       -2.176241   -1.675555   -0.416080
H       -3.128163    1.585695   -0.695712
H       -3.249590    0.297976   -2.014788
C       -4.026405   -0.043219    1.405708
H       -3.549399    0.883739    1.735887
H       -5.113968    0.069357    1.517251
H       -3.724437   -0.858501    2.071022

32
Ni-F-c_161, G=-803.856109 a.u., freq(imag)=i74.46
C        2.400325   -1.867354    0.187790
C        1.237642   -1.150430    0.021603
C        1.249609    0.267062   -0.021792
C        2.493523    0.949812    0.108542
C        3.684934    0.196988    0.281484
C        3.631495   -1.176372    0.319282
H        2.396148   -2.949892    0.219643
C        2.463451    2.364948    0.055173
H        4.630809    0.719964    0.381456
H        4.539848   -1.755235    0.450265
C        1.261479    3.013905   -0.118366
C        0.081625    2.254726   -0.238320
H        3.390662    2.922864    0.150679
H        1.202480    4.095576   -0.165447
H       -0.865270    2.762205   -0.377210
N        0.055168    0.926034   -0.192130
C       -0.138772   -3.153948   -0.130875
H        0.216871   -3.552731    0.822489
H       -1.194947   -3.367735   -0.264222
H        0.441991   -3.556352   -0.964595
O       -0.024643   -1.706829   -0.119404
Ni      -1.475043   -0.381869   -0.341053
C       -3.554275    0.173178    0.174558
C       -2.963161    0.927988   -0.825675
H       -4.226163   -0.631107   -0.112794
H       -2.421053   -1.483306   -0.476076
H       -2.588741    1.920293   -0.597942
H       -3.180819    0.717434   -1.870906
C       -3.579295    0.548528    1.626878
H       -2.859007    1.334310    1.871040
H       -4.586514    0.913618    1.872786
H       -3.395604   -0.319363    2.268773

30
Ni-F-c_162, G=-1031.251121 a.u., freq(imag)=i48.47
C        2.593123    1.733641    0.192821
C        1.349323    1.022204    0.006508
C        3.767015    1.042593    0.328558
C        1.431994   -0.417818   -0.013230
C        2.674523   -1.132979    0.124328
C        3.823978   -0.400773    0.293496
C        2.315642   -2.531216    0.038905
H        2.981634   -3.380360    0.099823
C        0.960408   -2.563168   -0.132182
H        4.695534    1.587692    0.465007
H        4.790262   -0.886271    0.402304
H        0.306502   -3.416096   -0.238100
N        0.414316   -1.265572   -0.162043
H        2.595121    2.817754    0.221989
C       -0.366544    3.398887   -0.150231
H        0.599308    3.881696   -0.317995
H       -1.076781    3.748376   -0.906465
H       -0.748714    3.696361    0.834166
P       -0.248855    1.566308   -0.236722
Ni      -1.373008   -0.605785   -0.337657
C       -3.533304   -0.648114    0.264262
C       -3.296270    0.092356   -0.866950
H       -3.816004   -1.691927    0.148600
H       -1.761686   -2.004635   -0.379460
H       -3.260122    1.177218   -0.820470
H       -3.411472   -0.352329   -1.853673
C       -3.642427   -0.091244    1.652354
H       -3.310501    0.949618    1.712868
H       -4.694300   -0.133329    1.967276
H       -3.076692   -0.693616    2.371818

36
Ni-F-c_163, G=-1109.881723 a.u., freq(imag)=i39.85
C       -3.933933    0.671771    0.288211
C       -2.680397    1.282178    0.195712
C       -1.419273    0.692657    0.043064
C       -4.276822   -0.686773    0.256389
C       -1.134321   -0.671095   -0.053022
C       -3.443721   -1.794916    0.122266
C       -2.052125   -1.821202   -0.016158
H       -4.770997    1.356693    0.402839
H       -2.699149    2.368359    0.250773
H       -5.337625   -0.903629    0.349679
H       -3.934313   -2.766186    0.124751
N        0.151107   -1.126413   -0.202325
C        0.072764   -2.486637   -0.256436
H        0.965722   -3.085646   -0.370479
C       -0.129410    2.880877   -1.451401
H       -0.226114    2.323395   -2.387108
H       -1.020930    3.498402   -1.303273
H        0.747102    3.531414   -1.526546
C        0.130721    2.763040    1.454999
H        0.187979    2.131807    2.346026
H        1.015977    3.405584    1.428794
H       -0.763605    3.391500    1.513232
C       -1.229913   -2.955833   -0.149092
H       -1.548358   -3.989229   -0.164280
P        0.127169    1.712309   -0.054588
Ni       1.635394    0.183972   -0.284815
C        3.776714   -0.538984    0.121512
C        3.169948   -1.180718   -0.921774
H        4.387599    0.334432   -0.090897
H        2.482458    1.391491   -0.316244
H        2.753616   -2.174045   -0.793059
H        3.311102   -0.836566   -1.944298
C        3.831393   -1.052189    1.530906
H        3.160316   -1.901393    1.690278
H        4.856630   -1.375845    1.756317
H        3.586524   -0.264539    2.252369

36
Ni-F-c_164, G=-1109.918081 a.u., freq(imag)=i50.35
C       -2.715624    1.488992    0.150084
C       -1.469776    0.895219    0.042787
C       -1.360242   -0.523120   -0.006763
C       -2.549205   -1.312494    0.071183
C       -3.807914   -0.664311    0.175370
C       -3.892570    0.709310    0.211638
H       -2.802250    2.571675    0.190130
C       -2.423587   -2.723391    0.048274
H       -4.705010   -1.274555    0.229070
H       -4.857953    1.198478    0.292113
C       -1.172705   -3.284915   -0.040424
C       -0.049759   -2.438079   -0.122793
H       -3.315122   -3.341653    0.106290
H       -1.027875   -4.359449   -0.052554
H        0.934813   -2.880499   -0.194543
N       -0.108671   -1.109335   -0.119699
C        0.211698    2.822006    1.496413
H        0.217626    2.177654    2.379734
H        1.139911    3.400891    1.480116
H       -0.637710    3.509823    1.559186
P        0.118499    1.792653   -0.024394
C       -0.003941    2.994340   -1.409980
H       -0.853151    3.671283   -1.272172
H        0.917664    3.581867   -1.456469
H       -0.122167    2.457555   -2.355194
Ni       1.488027    0.146679   -0.264705
C        3.697578   -0.554672   -0.035104
C        2.985701   -1.243855   -0.976186
H        4.273158    0.311955   -0.349516
H        2.375424    1.320209   -0.305503
H        2.621571   -2.243023   -0.763197
H        3.011615   -0.945594   -2.022577
C        3.912820   -1.004897    1.380032
H        3.282308   -1.858627    1.645924
H        4.963251   -1.299266    1.507641
H        3.727510   -0.190998    2.089872

26
Ni-F-c_165, G=-1048.205618 a.u., freq(imag)=i38.32
C       -2.468607   -1.950707    0.110737
C       -1.242064   -1.178282   -0.042114
C       -3.662317   -1.307293    0.263329
C       -1.394019    0.239924   -0.008643
C       -2.645018    0.912626    0.150969
C       -3.772871    0.146897    0.286099
C       -2.309951    2.328492    0.117337
H       -2.991901    3.163210    0.206217
C       -0.949425    2.394441   -0.050267
H       -4.573862   -1.886123    0.372902
H       -4.756484    0.591830    0.411319
H       -0.311741    3.262758   -0.123994
N       -0.391436    1.112970   -0.124871
H       -2.409047   -3.033586    0.095618
S        0.286846   -1.818503   -0.258683
Ni       1.358102    0.406352   -0.340355
C        3.552527    0.308521    0.230823
C        3.221366   -0.403780   -0.895450
H        3.905007    1.330644    0.111240
H        1.840076    1.780336   -0.368884
H        3.102300   -1.483287   -0.853514
H        3.342640    0.039532   -1.882683
C        3.649425   -0.263643    1.612236
H        3.229049   -1.271090    1.680096
H        4.710441   -0.314499    1.894641
H        3.162919    0.384506    2.349670

28
Ni-F-c_166, G=-1087.166087 a.u., freq(imag)=i56.10
C        3.809577   -1.161833    0.270739
C        2.544937   -1.707926    0.139829
C        1.288032   -1.066444   -0.009781
C        4.237399    0.184941    0.290906
C        1.106849    0.335078   -0.054387
C        3.467772    1.326195    0.179737
C        2.071904    1.413513    0.022778
H        4.609675   -1.893091    0.373535
H        2.496089   -2.794062    0.152503
H        5.308275    0.334718    0.406746
H        3.997330    2.277021    0.216949
C       -0.011014    2.208858   -0.223970
H       -0.874263    2.850370   -0.340050
C        1.309917    2.602754   -0.090875
H        1.690305    3.615764   -0.077146
N       -0.147210    0.849732   -0.200275
S       -0.129707   -2.062494   -0.151359
Ni      -1.630790   -0.448674   -0.337304
C       -3.693498    0.123588    0.142903
C       -3.098288    0.998131   -0.736557
H       -4.356273   -0.640954   -0.250899
H       -2.513922   -1.614497   -0.477861
H       -2.681090    1.932099   -0.377718
H       -3.270590    0.915906   -1.806997
C       -3.750136    0.326757    1.633551
H       -3.037801    1.086949    1.968329
H       -4.760926    0.648035    1.923320
H       -3.539609   -0.605290    2.168230

28
Ni-F-c_167, G=-1087.189446 a.u., freq(imag)=i66.15
C        2.499978   -1.940684    0.193227
C        1.290765   -1.281336   -0.007047
C        1.296146    0.146391   -0.021904
C        2.527490    0.860759    0.142021
C        3.732422    0.143681    0.348244
C        3.706211   -1.234879    0.374505
H        2.507096   -3.026636    0.204451
C        2.484992    2.273699    0.080248
H        4.660165    0.693759    0.477863
H        4.625950   -1.792689    0.529952
C        1.285443    2.909710   -0.137418
C        0.119290    2.132170   -0.274991
H        3.406261    2.838892    0.199319
H        1.214808    3.990575   -0.201335
H       -0.827888    2.626869   -0.446084
N        0.099956    0.804930   -0.210845
S       -0.213526   -2.155382   -0.256452
Ni      -1.531890   -0.406665   -0.394006
C       -3.551874    0.156189    0.227175
C       -2.998845    1.091507   -0.619056
H       -4.243697   -0.574451   -0.181176
H       -2.449524   -1.511922   -0.651495
H       -2.582491    2.003497   -0.204956
H       -3.238476    1.096900   -1.679628
C       -3.531807    0.253640    1.729326
H       -2.801784    0.989127    2.081456
H       -4.525866    0.552844    2.092067
H       -3.296182   -0.713619    2.184902

32
Ni-F-c_168, G=-1126.812419 a.u., freq(imag)=i49.94
C       -3.885430    0.844521    0.440218
C       -2.617965    1.430853    0.455715
C       -1.375685    0.826459    0.238173
C       -4.258218   -0.491153    0.238199
C       -1.107027   -0.518051   -0.017003
C       -3.445822   -1.596933   -0.001037
C       -2.052461   -1.639706   -0.114018
H       -4.707191    1.531285    0.628420
H       -2.598945    2.495334    0.674718
H       -5.325364   -0.690751    0.283948
H       -3.956033   -2.550831   -0.117417
C        0.059612   -2.323804   -0.415056
H        0.941040   -2.924442   -0.593218
C       -1.252124   -2.771981   -0.366657
H       -1.594435   -3.788740   -0.502430
N        0.164106   -0.977636   -0.209766
S        0.107767    1.855132    0.391285
C       -0.067618    3.001989   -1.038143
H        0.834328    3.617215   -1.037351
H       -0.142670    2.446018   -1.973162
H       -0.943422    3.635199   -0.886067
Ni       1.638397    0.341945   -0.182923
C        3.753841   -0.335836    0.155321
C        3.125759   -0.923630   -0.918926
H        4.391914    0.525123   -0.024888
H        2.536245    1.503346   -0.184235
H        2.725091   -1.927880   -0.833651
H        3.283502   -0.542940   -1.925916
C        3.824021   -0.923565    1.533734
H        3.130251   -1.758466    1.667718
H        4.844991   -1.290382    1.708859
H        3.627242   -0.167205    2.301198

32
Ni-F-c_169, G=-1126.847860 a.u., freq(imag)=i62.36
C        2.630314   -1.622434    0.536255
C        1.408233   -1.031214    0.280646
C        1.308042    0.362979    0.032994
C        2.510064    1.138048    0.035874
C        3.754908    0.499706    0.276764
C        3.815776   -0.853455    0.521096
H        2.683409   -2.684842    0.755707
C        2.406090    2.530463   -0.201038
H        4.658599    1.102120    0.273161
H        4.768005   -1.336260    0.714667
C        1.167808    3.086207   -0.418566
C        0.034345    2.251122   -0.404528
H        3.304813    3.140840   -0.205054
H        1.041884    4.147669   -0.600338
H       -0.939472    2.689843   -0.576232
N        0.072100    0.938015   -0.192277
S       -0.110975   -1.982134    0.337282
C        0.003058   -2.988296   -1.203181
H        0.847133   -3.673855   -1.109309
H       -0.927243   -3.556030   -1.269053
H        0.118743   -2.348234   -2.078440
Ni      -1.514676   -0.339123   -0.179895
C       -3.648155    0.344828    0.192125
C       -3.019819    0.943708   -0.875676
H       -4.288498   -0.513184    0.004745
H       -2.454696   -1.459823   -0.188075
H       -2.643524    1.956018   -0.778918
H       -3.183815    0.577892   -1.887418
C       -3.711260    0.911622    1.578836
H       -3.023292    1.750025    1.720765
H       -4.733911    1.266658    1.767712
H       -3.502726    0.144946    2.332972

26
Ni-F-c_170, G=-1110.448148 a.u., freq(imag)=i72.37
C        2.859841   -1.483134    0.228161
C        1.567783   -1.033496    0.042329
C        1.255566    0.315451   -0.029317
C        2.285282    1.295906    0.084941
C        3.608245    0.855621    0.279839
C        3.878878   -0.508535    0.349978
H        4.420546    1.572128    0.372696
H        4.900258   -0.847212    0.499455
C        0.265894    2.243776   -0.232091
H       -0.545965    2.945313   -0.380069
N        0.023223    0.883852   -0.219202
C        1.601848    2.546733   -0.051055
H        2.036397    3.537443   -0.024168
H        3.089198   -2.542033    0.278542
Cl       0.143435   -2.108774   -0.144176
Ni      -1.426871   -0.384341   -0.395248
C       -3.426841    0.122798    0.175954
C       -2.837154    1.038074   -0.687762
H       -4.153547   -0.576408   -0.227193
H       -2.378836   -1.489729   -0.621416
H       -2.398591    1.949359   -0.298124
H       -3.072193    1.020956   -1.749584
C       -3.427286    0.265219    1.674940
H       -2.649119    0.951913    2.019914
H       -4.403567    0.653597    1.999124
H       -3.285497   -0.702074    2.167684

26
Ni-F-c_171, G=-750.076354 a.u., freq(imag)=i79.51
C        2.604710   -1.764412    0.125127
C        1.380314   -1.168931   -0.054460
C        1.207910    0.200202   -0.045496
C        2.308277    1.074928    0.150834
C        3.579134    0.490511    0.344293
C        3.709554   -0.895781    0.332092
H        4.457875    1.111352    0.498847
H        4.689232   -1.340858    0.481071
C        0.374014    2.205627   -0.153726
H       -0.380440    2.974078   -0.275778
N        0.028214    0.872986   -0.232130
C        1.727905    2.384513    0.076832
H        2.237676    3.334137    0.174046
H        2.721061   -2.842317    0.108355
F        0.186598   -1.878788   -0.280956
Ni      -1.374883   -0.409579   -0.484050
C       -3.337405   -0.121294    0.218890
C       -2.842485    0.944356   -0.538053
H       -4.063762   -0.785276   -0.240329
H       -2.274742   -1.525162   -0.828412
H       -2.432220    1.820743   -0.047140
H       -3.143329    1.061107   -1.576813
C       -3.272899   -0.177004    1.723072
H       -2.501931    0.487215    2.124042
H       -4.244719    0.129875    2.135989
H       -3.079020   -1.194789    2.076602

34
Ni-F-c_172, G=-784.755635 a.u., freq(imag)=i37.77
C        2.388839    1.733451    0.213645
C        1.254060    0.945699    0.053976
C        1.408218   -0.429777   -0.005439
C        2.662464   -1.091960    0.084391
C        3.803130   -0.281247    0.247069
C        3.653202    1.103663    0.308671
H        2.325633    2.817138    0.266934
H        4.795110   -0.720575    0.322998
H        4.534096    1.728179    0.433245
C        0.965961   -2.562514   -0.181335
H        0.353744   -3.447329   -0.299865
C       -0.537748    2.101663    1.191657
H       -1.584394    2.414388    1.131992
H       -0.412676    1.417658    2.033899
H        0.080395    2.992781    1.364240
N        0.380219   -1.316100   -0.164383
N       -0.142466    1.404842   -0.056904
C       -0.291001    2.312406   -1.221259
H       -1.333495    2.626615   -1.317812
H        0.335709    3.207387   -1.112035
H        0.009631    1.778932   -2.125477
C        2.341587   -2.484363   -0.032300
H        3.027624   -3.321168   -0.010360
Ni      -1.264031   -0.452833   -0.326337
C       -3.435527   -0.586109   -0.068195
C       -3.035604    0.571571   -0.698346
H       -3.805639   -1.405175   -0.678301
H       -1.773083   -1.801634   -0.536799
H       -2.965741    1.498925   -0.138313
H       -3.087953    0.659068   -1.781379
C       -3.729207   -0.697772    1.404717
H       -3.312969    0.141248    1.970448
H       -4.817462   -0.708290    1.559182
H       -3.330188   -1.628300    1.820313

28
Ni-F-c_173, G=-764.187063 a.u., freq(imag)=i56.74
C        3.560886   -1.465197    0.209268
C        2.264852   -1.908239    0.053657
C        1.068204   -1.137259   -0.073978
C        4.107535   -0.155689    0.287392
C        1.047184    0.285150   -0.057011
C        3.455925    1.058403    0.224572
C        2.070763    1.279634    0.066764
H        4.302213   -2.259453    0.284986
H        2.099171   -2.982005    0.019674
H        5.187052   -0.115121    0.412531
H        4.075728    1.950286    0.305222
C        0.034950    2.217434   -0.157083
H       -0.792232    2.910495   -0.251037
C        1.379463    2.521071   -0.001919
H        1.820353    3.507997    0.054406
O       -0.064185   -1.741476   -0.214801
N       -0.173886    0.867538   -0.188019
Ni      -1.542463   -0.549780   -0.365000
C       -3.606920   -0.133198    0.117152
C       -3.054670    0.814648   -0.720080
H       -4.244525   -0.898541   -0.314277
H       -2.370052   -1.749523   -0.537931
H       -2.679252    1.750173   -0.319867
H       -3.231717    0.777201   -1.792382
C       -3.679247    0.000582    1.615536
H       -2.989062    0.762258    1.990430
H       -4.700265    0.284735    1.908040
H       -3.451336   -0.949656    2.109136

30
Ni-F-c_174, G=-765.337634 a.u., freq(imag)=i66.49
C       -2.666623    1.473240    0.209008
C       -1.401196    0.943175    0.039061
C       -1.220578   -0.431275   -0.012540
C       -2.290618   -1.350681    0.100404
C       -3.586860   -0.816669    0.280253
C       -3.752358    0.562788    0.331327
H       -4.452028   -1.468207    0.374693
H       -4.748688    0.974973    0.467357
C       -0.307971   -2.394883   -0.196248
H        0.475188   -3.132141   -0.330914
N       -0.011764   -1.048501   -0.190353
O       -0.179208    1.624907   -0.103186
C       -1.662398   -2.633577   -0.021937
H       -2.138764   -3.604953    0.009915
C       -0.211606    3.053390   -0.182020
H        0.818934    3.378849   -0.307449
H       -0.817619    3.367048   -1.038731
H       -0.631660    3.466094    0.741417
H       -2.847189    2.541944    0.249552
Ni       1.347845    0.311369   -0.351943
C        3.402822   -0.122143    0.076195
C        2.778447   -1.084527   -0.706162
H        4.073794    0.581234   -0.407662
H        2.250167    1.472589   -0.530741
H        2.393628   -1.991366   -0.253925
H        2.926459   -1.099228   -1.783482
C        3.536782   -0.220221    1.573681
H        2.805216   -0.910553    2.003207
H        4.544237   -0.583721    1.822219
H        3.417631    0.757668    2.050771

30
Ni-F-c_175, G=-765.318366 a.u., freq(imag)=i144.37
C        2.602195   -0.926456    0.099430
C        1.371160   -0.314533   -0.065328
C        1.048152    1.045554    0.013139
C        2.167757    1.844979    0.343304
C        3.440512    1.267575    0.539635
C        3.697428   -0.098493    0.426803
H        2.057090    2.919871    0.439084
H        4.263408    1.933052    0.790450
H        4.692506   -0.500617    0.586303
C       -0.551487    2.806822   -0.238605
H       -1.573578    2.979055   -0.584261
H       -0.454836    3.246805    0.769775
H        0.117692    3.376424   -0.902870
C        1.028114   -2.470176   -0.421189
H        0.392882   -3.307171   -0.663643
N       -0.247652    1.389949   -0.270004
O        0.391078   -1.235466   -0.377531
C        2.346406   -2.337145   -0.137283
H        3.061730   -3.147823   -0.100467
Ni      -1.383344   -0.136003   -0.517710
C       -3.269489   -0.571076    0.291952
C       -3.109540    0.759607   -0.118054
H       -3.887574   -1.224709   -0.317079
H       -2.038688   -1.325783   -1.111957
H       -2.872369    1.527632    0.612028
H       -3.556149    1.099271   -1.050255
C       -3.066615   -1.031458    1.714019
H       -2.423842   -0.347572    2.276577
H       -4.040442   -1.084083    2.222544
H       -2.626816   -2.033386    1.752974

34
Ni-F-c_176, G=-1071.392413 a.u., freq(imag)=i34.55
C        2.526230    1.694503    0.233833
C        1.371950    0.926416    0.061852
C        1.506722   -0.465827    0.006960
C        2.764424   -1.129259    0.115786
C        3.907348   -0.330163    0.291470
C        3.779178    1.059227    0.348935
H        2.470175    2.779771    0.281046
H        4.891427   -0.784791    0.382361
H        4.667924    1.670181    0.485114
C        1.093461   -2.616045   -0.159702
H        0.490041   -3.505800   -0.278649
C       -0.756732    2.541243    1.283540
H       -1.785774    2.908168    1.200183
H       -0.655166    1.994817    2.225615
H       -0.078826    3.401362    1.301257
N        0.486307   -1.375482   -0.159510
C       -0.442542    2.548244   -1.582043
H       -1.467481    2.906429   -1.728753
H        0.217671    3.411554   -1.447281
H       -0.132831    2.003893   -2.478772
C        2.462136   -2.524864    0.004423
H        3.158230   -3.352785    0.041244
P       -0.360526    1.406165   -0.126387
Ni      -1.287037   -0.778036   -0.332281
C       -3.374638   -0.912065    0.197741
C       -3.193172   -0.048388   -0.858528
H       -3.646416   -1.941490   -0.014013
H       -1.601746   -2.199483   -0.554358
H       -3.216277    1.026337   -0.706256
H       -3.305011   -0.394263   -1.883336
C       -3.519880   -0.485234    1.633178
H       -3.201835    0.550552    1.786899
H       -4.572464   -0.569189    1.939464
H       -2.937760   -1.131095    2.299804

28
Ni-F-c_177, G=-1087.166087 a.u., freq(imag)=i56.10
C        3.809577   -1.161833    0.270739
C        2.544937   -1.707926    0.139829
C        1.288032   -1.066444   -0.009781
C        4.237399    0.184941    0.290906
C        1.106849    0.335078   -0.054387
C        3.467772    1.326195    0.179737
C        2.071904    1.413513    0.022778
H        4.609675   -1.893091    0.373535
H        2.496089   -2.794062    0.152503
H        5.308275    0.334718    0.406746
H        3.997330    2.277021    0.216949
C       -0.011014    2.208858   -0.223970
H       -0.874263    2.850370   -0.340050
C        1.309917    2.602754   -0.090875
H        1.690305    3.615764   -0.077146
N       -0.147210    0.849732   -0.200275
S       -0.129707   -2.062494   -0.151359
Ni      -1.630790   -0.448674   -0.337304
C       -3.693498    0.123588    0.142903
C       -3.098288    0.998131   -0.736557
H       -4.356273   -0.640954   -0.250899
H       -2.513922   -1.614497   -0.477861
H       -2.681090    1.932098   -0.377718
H       -3.270590    0.915906   -1.806997
C       -3.750136    0.326757    1.633551
H       -3.037801    1.086949    1.968329
H       -4.760926    0.648035    1.923320
H       -3.539609   -0.605290    2.168230

30
Ni-F-c_178, G=-1088.336763 a.u., freq(imag)=i54.29
C       -2.878051    1.160013    0.593885
C       -1.560693    0.807785    0.317186
C       -1.247457   -0.514753    0.005152
C       -2.248539   -1.528727   -0.061633
C       -3.579017   -1.158647    0.205364
C       -3.877912    0.165801    0.526332
H       -4.376996   -1.896676    0.167211
H       -4.906842    0.445247    0.736722
C       -0.205223   -2.351178   -0.526305
H        0.624247   -2.997404   -0.786847
N        0.000857   -1.009965   -0.271717
C       -1.534080   -2.717789   -0.413126
H       -1.940061   -3.709521   -0.564965
H       -3.138465    2.181159    0.858308
S       -0.133945    1.890801    0.373849
C       -0.323093    2.863606   -1.176977
H        0.574638    3.475417   -1.289210
H       -0.433533    2.193586   -2.030878
H       -1.201630    3.505036   -1.081627
Ni       1.416288    0.321334   -0.196963
C        3.480409   -0.304878    0.156344
C        2.856565   -1.032153   -0.834536
H        4.150702    0.499963   -0.130181
H        2.311551    1.501357   -0.192913
H        2.426426   -2.001585   -0.614424
H        3.014283   -0.789937   -1.882970
C        3.552533   -0.732794    1.597628
H        2.818786   -1.510669    1.827975
H        4.556278   -1.127793    1.810523
H        3.389030    0.113701    2.272803

34
Ni-F-c_179, G=-804.992242 a.u., freq(imag)=i87.14
C        2.644371    1.227040    0.029555
C        1.469374    0.480329   -0.006146
C        1.361429   -0.892682    0.035032
C        2.570571   -1.587115    0.123563
C        3.788558   -0.879699    0.164959
C        3.850001    0.514530    0.119215
H        2.587047   -2.671745    0.160804
H        4.711578   -1.446314    0.234285
H        4.806340    1.025883    0.151966
C       -0.257633   -2.252300    1.212478
H       -1.276022   -2.646670    1.182908
H        0.435795   -3.097000    1.296045
H       -0.142660   -1.610295    2.088533
C        0.866526    2.619406   -0.117201
H        0.113624    3.387514   -0.187967
N        0.008367   -1.456663   -0.022109
C       -0.124002   -2.322840   -1.232368
H        0.581562   -3.160627   -1.195485
H       -1.137616   -2.724250   -1.286112
H        0.076212   -1.727388   -2.125576
O        0.368255    1.303769   -0.094806
C        2.214490    2.612660   -0.044422
H        2.842539    3.492811   -0.043707
Ni      -1.295471    0.248367   -0.134375
C       -3.444326    0.127982    0.524311
C       -3.026053   -0.809814   -0.404972
H       -3.267716   -0.093002    1.578609
H       -2.015844    1.504497   -0.250179
H       -3.323351   -0.710971   -1.448298
H       -2.737871   -1.801688   -0.073961
C       -4.405925    1.250823    0.258254
H       -4.467289    1.503286   -0.803047
H       -5.397557    0.910260    0.589416
H       -4.164496    2.147967    0.833916

28
Ni-F-c_180, G=-784.408947 a.u., freq(imag)=i45.07
C        3.529242   -1.615277    0.165445
C        2.209180   -1.970027    0.019621
C        1.053532   -1.125533   -0.077393
C        4.162558   -0.338053    0.262102
C        1.174046    0.294403   -0.022994
C        3.599911    0.913153    0.234406
C        2.215078    1.209089    0.101030
H        4.218829   -2.454730    0.214399
H        1.971392   -3.028917   -0.034629
H        5.243026   -0.372864    0.371302
H        4.266835    1.766536    0.321757
C        0.264516    2.319978   -0.072823
H       -0.581792    2.984545   -0.148914
C        1.595807    2.512953    0.065459
H        2.100593    3.466570    0.134271
O       -0.106618   -1.639783   -0.216499
O       -0.022496    0.971207   -0.126805
Ni      -1.592010   -0.477284   -0.350272
C       -3.775348   -0.119721    0.001191
C       -3.092854    0.895427   -0.636089
H       -4.336939   -0.821332   -0.611877
H       -2.415099   -1.635436   -0.581646
H       -2.759963    1.760782   -0.064212
H       -3.157425    1.011527   -1.716281
C       -4.030702   -0.195210    1.477567
H       -3.413405    0.506018    2.046506
H       -5.086143    0.050915    1.658523
H       -3.870509   -1.208135    1.859712

26
Ni-F-c_181, G=-745.931627 a.u., freq(imag)=i207.17
C        0.758237    2.296601    0.016276
C        2.107220    2.283235    0.145862
C        2.536608    0.894768    0.142368
C        1.363239    0.169366    0.006396
C        3.734158    0.157769    0.231654
C        1.187942   -1.212386   -0.061169
C        2.401927   -1.921342    0.030242
C        3.625902   -1.234259    0.172656
H        4.698908    0.642323    0.340568
H        0.022762    3.084150   -0.031426
H        2.730958    3.162935    0.233415
H        4.534631   -1.827958    0.238781
O        0.256369    1.001615   -0.072188
O       -0.030615   -1.709788   -0.199674
H        2.382213   -3.006197   -0.011935
Ni      -1.312141   -0.339537   -0.270362
C       -3.472975    0.007912   -0.222416
C       -2.693561    1.149504   -0.360735
H       -3.938076   -0.399920   -1.117831
H       -2.310671   -1.391610   -0.435895
H       -2.483866    1.771895    0.507667
H       -2.557832    1.608653   -1.337764
C       -4.101285   -0.413288    1.084448
H       -3.532655   -0.043157    1.942305
H       -5.115635    0.004715    1.138863
H       -4.181305   -1.500672    1.164798

26
Ni-F-c_182, G=-1130.678097 a.u., freq(imag)=i65.68
C       -0.863843    2.392124   -0.170473
C       -2.202482    2.386464   -0.017470
C       -2.628707    1.002809    0.093441
C       -1.458634    0.250821   -0.005528
C       -3.839065    0.311453    0.258965
C       -1.418775   -1.126394    0.044819
C       -2.611209   -1.817979    0.207128
C       -3.808750   -1.082137    0.313296
H       -4.780033    0.844882    0.341811
H       -0.115325    3.157664   -0.293397
H       -2.830786    3.265974    0.013201
H       -4.736711   -1.629960    0.440407
O       -0.359848    1.071405   -0.166069
H       -2.621262   -2.901463    0.250379
Cl       0.171542   -1.887300   -0.111941
Ni       1.417605    0.224369   -0.337486
C        3.632472    0.330150    0.029991
C        3.173521   -0.748651   -0.708697
H        4.041326    1.181946   -0.510278
H        2.029821    1.521804   -0.526887
H        3.053659   -1.718881   -0.229404
H        3.252532   -0.743247   -1.794541
C        3.872432    0.316403    1.509252
H        3.395407   -0.532784    2.006055
H        4.956998    0.246992    1.674683
H        3.542240    1.247203    1.980784

26
Ni-F-c_183, G=-770.310423 a.u., freq(imag)=i63.95
C       -0.958420    2.350175   -0.132757
C       -2.296183    2.241710    0.008306
C       -2.623455    0.827587    0.096201
C       -1.397930    0.179214   -0.003183
C       -3.766674    0.021372    0.240114
C       -1.241291   -1.185069    0.026886
C       -2.346763   -1.996983    0.165836
C       -3.607324   -1.365134    0.272450
H       -4.755020    0.460292    0.323483
H       -0.269085    3.172347   -0.236826
H       -2.985464    3.074064    0.045874
H       -4.483878   -1.994888    0.382593
O       -0.357775    1.071065   -0.142907
H       -2.249992   -3.076570    0.191331
F        0.069702   -1.632641   -0.094650
Ni       1.361640    0.099566   -0.298091
C        3.623612    0.041925   -0.133326
C        2.951913   -1.095323   -0.561517
H        4.063407    0.688472   -0.891336
H        2.152510    1.305236   -0.447361
H        2.751815   -1.905222    0.140457
H        2.918676   -1.342941   -1.621967
C        4.056996    0.294557    1.279607
H        3.524687   -0.331925    2.000187
H        5.128404    0.058087    1.345467
H        3.946015    1.346261    1.558063

30
Ni-F-c_184, G=-785.577666 a.u., freq(imag)=i64.99
C        1.019793   -2.489879   -0.319264
C        2.339113   -2.367354   -0.061702
C        2.626688   -0.954987    0.126428
C        1.404470   -0.318907   -0.041589
C        3.741090   -0.143550    0.404773
C        1.176280    1.040304    0.038173
C        2.278599    1.842675    0.311053
C        3.541542    1.232659    0.490355
H        4.728317   -0.569161    0.547661
H        0.359436   -3.316460   -0.525502
H        3.041201   -3.188179   -0.011543
H        4.388676    1.876380    0.703976
O        0.400495   -1.223660   -0.316034
O       -0.148748    1.415021   -0.171641
H        2.189723    2.919748    0.390708
C       -0.386988    2.826388   -0.386205
H       -0.215714    3.375776    0.543170
H        0.272517    3.191064   -1.177744
H       -1.424470    2.926908   -0.696039
Ni      -1.355043   -0.324426   -0.402482
C       -3.488578   -0.449507    0.222989
C       -3.132939    0.640976   -0.554800
H       -3.963017   -1.296996   -0.267181
H       -1.972409   -1.600580   -0.682685
H       -2.951484    1.598540   -0.071846
H       -3.366157    0.657003   -1.617934
C       -3.528230   -0.459906    1.721354
H       -2.998398    0.388170    2.163997
H       -4.580963   -0.409847    2.034198
H       -3.125070   -1.392789    2.128270

32
Ni-F-c_185, G=-1090.406401 a.u., freq(imag)=i32.42
C       -3.711362    1.066395    0.633955
C       -2.462446    1.564796    0.334442
C       -1.274692    0.891035   -0.092820
C       -4.222988   -0.265016    0.591163
C       -1.234225   -0.526839   -0.156086
C       -3.558470   -1.425104    0.289496
C       -2.177743   -1.551854   -0.034292
H       -4.439564    1.816125    0.934533
H       -2.369064    2.643252    0.422424
H       -5.276816   -0.363323    0.837078
H       -4.125847   -2.351494    0.319814
C       -0.180267   -2.468796   -0.498131
H        0.700931   -3.047127   -0.723679
C       -1.473231   -2.785629   -0.271158
H       -1.899084   -3.779296   -0.265594
O        0.000256   -1.101871   -0.422876
P        0.163759    1.730366   -0.705823
C        0.173841    3.431839    0.027924
H        1.103682    3.908514   -0.294230
H       -0.656614    4.032649   -0.354218
H        0.150232    3.417178    1.121545
Ni       1.702486    0.213369   -0.363944
C        3.737956   -0.425661    0.459921
C        3.188701   -1.313926   -0.424680
H        4.425976    0.323733    0.074991
H        2.520300    1.405278   -0.303913
H        2.678978   -2.200456   -0.051534
H        3.468210   -1.303681   -1.476245
C        3.640706   -0.521900    1.954470
H        2.904040   -1.264230    2.276514
H        4.620147   -0.814405    2.356633
H        3.391759    0.446377    2.401458

34
Ni-F-c_186, G=-1091.649134 a.u., freq(imag)=i37.92
C       -2.328968   -1.700508    0.072983
C       -1.356984   -0.700948   -0.006046
C       -1.587793    0.664674    0.087257
C       -2.925813    1.038571    0.281563
C       -3.936503    0.065593    0.370290
C       -3.658870   -1.298898    0.268239
H       -3.192935    2.088024    0.364837
H       -4.961733    0.388296    0.521288
H       -4.457999   -2.030003    0.337959
C       -0.013475    2.772501    1.422748
H        0.861203    3.425539    1.348500
H       -0.913578    3.389146    1.511418
H        0.085756    2.152629    2.317845
C       -0.312825   -2.649769   -0.244601
H        0.570766   -3.246571   -0.399465
C       -0.372577    2.851381   -1.478230
H       -1.266581    3.461461   -1.314798
H        0.496233    3.508244   -1.581822
H       -0.491715    2.280519   -2.403051
O       -0.102536   -1.263419   -0.199613
C       -1.617640   -2.952475   -0.085755
H       -2.035387   -3.949708   -0.082800
P       -0.100430    1.704048   -0.069409
Ni       1.447272    0.156291   -0.318899
C        3.630725   -0.504240    0.052093
C        2.945630   -1.277025   -0.843516
H        4.222012    0.325799   -0.328550
H        2.251479    1.360161   -0.405255
H        2.524530   -2.229490   -0.531693
H        3.023323   -1.095960   -1.913897
C        3.788944   -0.809506    1.512067
H        3.132617   -1.620096    1.842521
H        4.828311   -1.110666    1.701124
H        3.603708    0.077044    2.128478

28
Ni-F-c_187, G=-1107.381718 a.u., freq(imag)=i44.64
C        3.808834   -1.252700    0.265845
C        2.530466   -1.751901    0.132948
C        1.282239   -1.070798   -0.010962
C        4.289304    0.085973    0.296458
C        1.217593    0.341774   -0.032619
C        3.571990    1.252915    0.198050
C        2.165909    1.371555    0.045610
H        4.582067   -2.011252    0.360588
H        2.442554   -2.835163    0.135530
H        5.364823    0.190500    0.410412
H        4.125446    2.187154    0.239662
C        0.127453    2.281806   -0.191481
H       -0.773509    2.861642   -0.307096
C        1.431287    2.605854   -0.060605
H        1.846276    3.603964   -0.041823
O       -0.035301    0.910827   -0.173871
S       -0.143230   -2.016252   -0.164032
Ni      -1.667256   -0.431124   -0.338343
C       -3.827375    0.129923    0.094987
C       -3.138729    1.018232   -0.695233
H       -4.438821   -0.625186   -0.394069
H       -2.535116   -1.566406   -0.525856
H       -2.740306    1.928652   -0.251611
H       -3.243012    0.997574   -1.778102
C       -3.991498    0.240342    1.581418
H       -3.329560    0.992182    2.021339
H       -5.029799    0.525589    1.799703
H       -3.818621   -0.722240    2.073893

26
Ni-F-c_188, G=-1068.915106 a.u., freq(imag)=i59.12
C       -0.960141    2.372131   -0.146672
C       -2.300998    2.304744    0.012125
C       -2.659776    0.901098    0.106098
C       -1.459086    0.205840   -0.006978
C       -3.830266    0.140177    0.268264
C       -1.261978   -1.166158    0.014710
C       -2.449814   -1.898121    0.175761
C       -3.693656   -1.248935    0.299560
H       -4.803949    0.610101    0.364400
H       -0.251247    3.175698   -0.261636
H       -2.967491    3.155405    0.057092
H       -4.582997   -1.861456    0.423259
O       -0.402977    1.093312   -0.161841
H       -2.403639   -2.982550    0.204198
S        0.380990   -1.786306   -0.160262
Ni       1.391498    0.282825   -0.347777
C        3.489736    0.344039    0.094730
C        3.140025   -0.703380   -0.746733
H        3.943065    1.228713   -0.342247
H        1.952313    1.653460   -0.529302
H        3.027542   -1.709612   -0.356395
H        3.274991   -0.612327   -1.821893
C        3.636544    0.204569    1.587033
H        3.107457   -0.674171    1.966077
H        4.702977    0.104834    1.836011
H        3.263459    1.091166    2.109717

30
Ni-F-c_189, G=-1108.570057 a.u., freq(imag)=i54.42
C        0.985743   -2.455536   -0.596453
C        2.314077   -2.431599   -0.367551
C        2.666012   -1.078661    0.023628
C        1.472121   -0.359162   -0.004508
C        3.828987   -0.385277    0.393552
C        1.331160    0.982576    0.302367
C        2.496135    1.655608    0.682455
C        3.724197    0.969181    0.716094
H        4.789816   -0.887925    0.434873
H        0.280294   -3.211276   -0.901150
H        2.979921   -3.278120   -0.463694
H        4.615227    1.513884    1.011189
O        0.424409   -1.179920   -0.381714
H        2.453712    2.705222    0.955738
S       -0.316636    1.678429    0.228947
C       -0.277585    2.590820   -1.372566
H       -1.283382    2.984355   -1.538016
H        0.424421    3.421798   -1.285634
H        0.009700    1.929236   -2.191060
Ni      -1.397025   -0.405625   -0.327852
C       -3.497268   -0.643219    0.307007
C       -3.250718    0.467261   -0.483984
H       -3.899855   -1.533996   -0.169100
H       -1.927046   -1.703862   -0.730665
H       -3.166976    1.449319   -0.025084
H       -3.474544    0.437555   -1.548764
C       -3.518814   -0.636393    1.806219
H       -3.057274    0.259794    2.230217
H       -4.567596   -0.671216    2.134144
H       -3.033078   -1.526365    2.219868

32
Ni-F-c_190, G=-800.024776 a.u., freq(imag)=i64.91
C        0.671542    2.796547    0.156695
C       -0.618578    3.190912    0.055637
C       -0.627555    0.926637   -0.140371
H       -1.056246    4.176782    0.093146
N       -1.388987    2.044007   -0.127014
N        0.650831    1.410943    0.034507
C       -2.846463    2.111087   -0.239944
H       -3.220868    1.188915   -0.674840
H       -3.296104    2.261391    0.745879
H       -3.118024    2.944417   -0.891715
H        1.570510    3.374168    0.295517
C        1.739170    0.516861    0.061846
C        3.059752    0.923561    0.221072
N        1.380287   -0.775312   -0.082117
C        4.051467   -0.056061    0.229381
H        3.313602    1.970389    0.334278
C        2.349567   -1.714830   -0.072904
C        3.693641   -1.395327    0.079731
H        5.091389    0.229813    0.351287
H        2.014626   -2.736195   -0.191807
H        4.436914   -2.184350    0.080546
Ni      -0.531682   -1.095962   -0.300103
C       -2.422672   -2.093783    0.292610
C       -2.456228   -1.592582   -0.985623
H       -2.100414   -3.122760    0.429522
H       -0.196812   -2.524814   -0.414206
H       -2.983151   -0.674025   -1.215936
H       -2.200883   -2.226717   -1.830940
C       -2.993953   -1.430637    1.509894
H       -3.273709   -0.389505    1.331171
H       -3.892655   -1.980034    1.822930
H       -2.294146   -1.472295    2.352279

34
Ni-F-c_191, G=-876.236699 a.u., freq(imag)=i47.03
C        1.344437    2.156987    0.059037
C        0.290453    3.029645   -0.031364
C       -0.611560    0.931805   -0.181682
H        0.264429    4.107905   -0.009170
N       -0.863329    2.266516   -0.178154
N        0.748162    0.895201   -0.036722
C       -2.189872    2.879854   -0.268473
H       -2.862511    2.210065   -0.799932
H       -2.583633    3.082438    0.731658
H       -2.113737    3.816893   -0.823352
C        1.464929   -0.283893   -0.002436
C        2.860237   -0.230251    0.138203
N        0.726202   -1.399675   -0.112638
C        3.514079   -1.476095    0.161284
C        1.380164   -2.576688   -0.088201
C        2.769684   -2.645814    0.047046
H        4.594299   -1.516999    0.267104
H        0.767991   -3.464411   -0.179011
H        3.252484   -3.616443    0.061375
C        3.496718    1.069647    0.243330
H        4.575750    1.106140    0.352949
C        2.770609    2.220142    0.204922
H        3.248877    3.190158    0.281940
Ni      -1.201437   -1.036372   -0.296699
C       -3.291992   -1.308344    0.354977
C       -3.190154   -0.816079   -0.923800
H       -3.361976   -2.385149    0.485853
H       -1.369841   -2.494468   -0.390382
H       -3.353062    0.235261   -1.132094
H       -3.212759   -1.489616   -1.776899
C       -3.542343   -0.488329    1.585366
H       -3.424257    0.583338    1.405031
H       -4.570248   -0.669660    1.929081
H       -2.881149   -0.786849    2.406742

30
Ni-F-c_192, G=-761.499951 a.u., freq(imag)=i55.00
C        1.365544    2.585309    0.254598
C        1.961085    0.139297    0.082133
C        3.328018   -0.002532    0.237814
C        0.169685    3.230818    0.176267
C       -0.245057    1.010681   -0.097116
H       -0.072772    4.279451    0.252405
N       -0.798868    2.259648   -0.036611
N        1.087699    1.244349    0.086748
C       -2.213822    2.568334   -0.185861
H       -2.806589    2.019759    0.550689
H       -2.359489    3.637904   -0.020991
H       -2.563135    2.318108   -1.191547
C        2.329207   -2.006808   -0.093433
H        2.086259   -3.050679   -0.230740
C        3.560273   -1.403074    0.122200
H        4.518562   -1.901976    0.189897
H        2.365035    2.957098    0.413714
H        4.060303    0.775767    0.409959
N        1.340110   -1.055728   -0.118256
Ni      -0.532771   -0.992789   -0.346039
C       -2.462241   -1.852167    0.086791
C       -2.544688   -0.891778   -0.897568
H       -2.425091   -2.896749   -0.203807
H       -0.415811   -2.451157   -0.540828
H       -2.902749    0.102670   -0.667589
H       -2.537929   -1.175287   -1.947609
C       -2.742082   -1.598529    1.544162
H       -2.724984   -0.530614    1.783749
H       -3.732985   -1.996080    1.807639
H       -2.009153   -2.105307    2.181054

32
Ni-F-c_193, G=-837.706841 a.u., freq(imag)=i52.92
C        1.992396    1.615480    0.147146
C        1.373374   -0.700439   -0.019770
C        2.677061   -1.159654    0.118673
C        3.684058   -0.153512    0.284902
C        3.357362    1.190586    0.298961
C        1.232469    2.773899    0.089011
C       -0.244621    1.029318   -0.153244
H        4.727711   -0.435229    0.401355
H        4.128009    1.943272    0.423955
H        1.514574    3.812312    0.157790
N       -0.095089    2.387436   -0.094303
N        1.038612    0.614519   -0.004896
C       -1.191878    3.341297   -0.190605
H       -1.833416    3.285590    0.694425
H       -0.782753    4.350559   -0.266312
H       -1.789050    3.137114   -1.082482
C        1.153378   -2.824811   -0.149893
H        0.641165   -3.770853   -0.259174
C        2.509764   -2.589985    0.030157
H        3.281265   -3.346575    0.089513
N        0.432796   -1.632747   -0.181808
Ni      -1.301381   -0.787229   -0.357574
C       -3.390956   -0.818151    0.155498
C       -3.113209    0.154982   -0.780512
H       -3.803383   -1.763428   -0.182934
H       -1.787238   -2.161707   -0.546437
H       -3.002058    1.189802   -0.481314
H       -3.272814   -0.032822   -1.839875
C       -3.482651   -0.564649    1.637057
H       -3.007496    0.380281    1.917925
H       -4.538712   -0.524767    1.941209
H       -3.010677   -1.371749    2.207202

29
Ni-F-c_194, G=-744.313015 a.u., freq(imag)=i56.86
C        0.826559    1.472199    0.068605
C        1.076769    2.843575    0.229866
C       -0.167870    3.481469    0.115801
C       -1.114399    2.471821   -0.109823
N       -0.522933    1.254059   -0.137410
H        2.036804    3.312398    0.407112
H       -0.367712    4.543245    0.183760
H       -2.180894    2.590597   -0.255839
C        1.663862    0.315729    0.069574
C        3.063034    0.320313    0.254064
N        1.004133   -0.870029   -0.133002
C        3.764363   -0.870744    0.226146
H        3.568368    1.266566    0.414567
C        1.701531   -2.023715   -0.157890
C        3.075661   -2.075698    0.014626
H        4.841984   -0.871667    0.367019
H        1.117027   -2.920316   -0.322404
H        3.590643   -3.029502   -0.014791
Ni      -0.909252   -0.647356   -0.353666
C       -2.947921   -1.347100    0.020136
C       -2.901896   -0.249157   -0.808096
H       -3.067625   -2.330964   -0.422601
H       -0.996566   -2.111323   -0.528286
H       -3.076875    0.743896   -0.413275
H       -2.957539   -0.365430   -1.887972
C       -3.161437   -1.272083    1.508749
H       -2.976792   -0.265571    1.895278
H       -4.199253   -1.549336    1.742826
H       -2.510435   -1.974497    2.039592

29
Ni-F-c_195, G=-764.545710 a.u., freq(imag)=i69.86
C        0.766706   -2.916551   -0.055932
C        2.095100   -3.083159    0.157804
C        2.679045   -1.777384    0.252904
C        1.672206   -0.871489    0.091518
O        0.483075   -1.562821   -0.099253
H       -0.076281   -3.573435   -0.194343
H        2.612051   -4.028659    0.239273
H        3.723250   -1.554077    0.420295
C        1.528321    0.568796    0.061648
C        2.624206    1.423693    0.230865
N        0.266246    1.043075   -0.143720
C        2.425593    2.797678    0.188071
H        3.612521    1.007578    0.391977
C        0.096338    2.378293   -0.182878
C        1.134943    3.286949   -0.023509
H        3.262857    3.476374    0.316555
H       -0.912347    2.734089   -0.350084
H        0.931186    4.350939   -0.066185
Ni      -1.115494   -0.446569   -0.362759
C       -3.265373   -0.164687    0.094108
C       -2.744905    0.657704   -0.891745
H       -3.813414   -1.052866   -0.209289
H       -1.896086   -1.665722   -0.542275
H       -2.506160    1.690153   -0.658833
H       -2.900771    0.418531   -1.941986
C       -3.381067    0.204071    1.543104
H       -2.779649    1.079053    1.804949
H       -4.434824    0.431625    1.758084
H       -3.103485   -0.632081    2.193438

31
Ni-F-c_196, G=-840.732375 a.u., freq(imag)=i57.35
C        3.649426   -0.804163    0.245268
C        2.371818   -1.370429    0.101518
C        1.181320   -0.644481   -0.025973
C        3.990659    0.551085    0.284805
C        0.880343    0.701072   -0.057432
C        3.192861    1.706096    0.194347
C        1.807578    1.812469    0.039858
H        4.475200   -1.505588    0.334981
H        5.053159    0.745632    0.402981
H        3.734796    2.647804    0.251914
O        0.113585   -1.500710   -0.149739
N       -0.394964    1.123249   -0.201167
C       -0.323509    2.498383   -0.203759
H       -1.220955    3.093886   -0.312057
C        0.627690   -2.800415   -0.102665
C        1.967477   -2.765263    0.047468
H        2.619288   -3.625333    0.113344
H       -0.106042   -3.585564   -0.192319
C        0.974553    2.960496   -0.059825
H        1.290875    3.993970   -0.031124
Ni      -1.640680   -0.432008   -0.354350
C       -3.752664   -0.205224    0.178522
C       -3.292430    0.665784   -0.797887
H       -4.304196   -1.086576   -0.137320
H       -2.373722   -1.689467   -0.507777
H       -3.031954    1.687195   -0.538244
H       -3.485768    0.461379   -1.849025
C       -3.819159    0.115313    1.643137
H       -3.207358    0.981318    1.910666
H       -4.864289    0.337308    1.901601
H       -3.519714   -0.741129    2.255958

27
Ni-F-c_197, G=-726.032126 a.u., freq(imag)=i67.87
C        1.668952   -2.360824   -0.117920
C        2.972604   -2.115838    0.153413
C        3.133157   -0.695088    0.303419
C        1.906973   -0.120672    0.113959
O        0.990713   -1.146641   -0.149274
H        1.067237   -3.232820   -0.309149
H        3.749429   -2.863234    0.240077
H        4.048420   -0.166742    0.526633
C        1.288837    1.168692    0.099439
C        1.790438    2.459501    0.272400
N       -0.077079    1.212557   -0.140576
C        0.689432    3.329630    0.130865
H        2.819992    2.728148    0.472465
C       -0.424128    2.530614   -0.121376
H        0.700722    4.410013    0.199134
H       -1.443546    2.849993   -0.296482
Ni      -0.870643   -0.538931   -0.391964
C       -2.946503   -0.868915    0.044714
C       -2.715922    0.217927   -0.784584
H       -3.300050   -1.795245   -0.397601
H       -1.270502   -1.946150   -0.623186
H       -2.695891    1.220890   -0.375977
H       -2.851589    0.128090   -1.860054
C       -3.094594   -0.764975    1.539671
H       -2.676338    0.168649    1.926367
H       -4.162414   -0.802288    1.799013
H       -2.609101   -1.604341    2.047984

33
Ni-F-s_001, G=-817.193700 a.u., freq(imag)=i79.36
C        3.484499    0.791145    0.017861
C        3.158855   -0.530746    0.040705
C        1.224967    0.701350   -0.015745
N        2.303419    1.521057   -0.016784
H        4.453418    1.266041    0.023953
H        3.773024   -1.416238    0.069412
C        1.165182   -2.956748    0.101959
C       -0.063368   -3.540702    0.102792
H        2.156255   -3.377949    0.149591
H       -0.335909   -4.583704    0.148422
N        0.896447   -1.603911    0.024174
N        1.777655   -0.542830    0.020547
N       -1.010303   -2.527083    0.031443
C       -0.432287   -1.297973   -0.020854
C        2.267849    2.985231   -0.054897
H        2.791995    3.386773    0.815913
H        2.746357    3.341284   -0.970815
H        1.226261    3.300401   -0.038089
C       -2.452706   -2.785024    0.011147
H       -2.947098   -2.198748    0.787586
H       -2.870427   -2.540797   -0.968341
H       -2.619835   -3.843789    0.213189
Ni      -0.668111    0.720441   -0.093281
C       -2.762714    0.761158   -0.596093
C       -2.703211    1.662308    0.431188
H       -3.042634   -0.266819   -0.414497
H       -2.796642    1.102415   -1.629781
H       -0.504547    2.175740   -0.119284
H       -2.787949    1.277720    1.449656
C       -2.828329    3.154257    0.293954
H       -2.624131    3.490643   -0.725767
H       -3.861819    3.430857    0.546338
H       -2.172147    3.687660    0.986611

35
Ni-F-s_002, G=-893.400314 a.u., freq(imag)=i30.41
C        3.021636   -1.545839    0.137051
C        2.796627   -0.184465    0.156855
C        0.767078   -1.280533   -0.086361
N        1.791201   -2.177980   -0.009939
H        3.941790   -2.104042    0.213129
C        1.395775    2.274569    0.070833
C        0.350368    3.165502   -0.033796
H        0.344577    4.244319   -0.018673
N        0.747649    1.054916   -0.019374
N        1.423278   -0.112488    0.019199
N       -0.817507    2.424286   -0.182392
C       -0.591049    1.072642   -0.174805
C        1.631175   -3.633112   -0.077028
H        2.175086   -4.025223   -0.940053
H        2.013952   -4.089305    0.839333
H        0.569254   -3.850359   -0.182050
C       -2.140243    3.044352   -0.282682
H       -2.042287    4.022825   -0.756226
H       -2.784182    2.417567   -0.898251
H       -2.582405    3.164874    0.710401
C        2.833134    2.252829    0.221219
H        3.364193    3.194324    0.298587
C        3.510250    1.067615    0.263668
H        4.587937    1.049826    0.375305
Ni      -1.126761   -0.980905   -0.281348
C       -3.154469   -0.769582   -0.943370
C       -3.264312   -1.293095    0.314677
H       -3.137304   -1.417879   -1.815998
H       -3.310599    0.288559   -1.124782
H       -1.201089   -2.443221   -0.354654
H       -3.306408   -2.374422    0.421348
C       -3.530957   -0.503584    1.562637
H       -3.441964    0.573960    1.397869
H       -4.550265   -0.715726    1.913264
H       -2.853392   -0.795678    2.373347

17
Ni-F-s_003, G=-1285.248277 a.u., freq(imag)=i64.85
C        2.464045    0.955824    0.350078
H        3.233524    1.692143    0.549713
C        2.692117   -0.349663    0.331781
H        3.664983   -0.790672    0.514977
Cl       1.446724   -1.543796    0.002861
Cl       0.889007    1.662806    0.047275
Ni      -0.458530   -0.296751   -0.344486
C       -2.124194    0.753329   -0.882877
C       -2.695310   -0.244627   -0.107512
H       -2.137840    0.677267   -1.968879
H       -1.972084    1.745852   -0.460796
H       -1.117740   -1.546548   -0.647517
H       -3.120449   -1.106833   -0.618364
C       -3.010837   -0.126838    1.351073
H       -2.521784    0.729536    1.823285
H       -4.098613   -0.001114    1.451389
H       -2.753514   -1.041942    1.894241

23
Ni-F-s_004, G=-1438.867058 a.u., freq(imag)=i62.07
C       -2.780000   -1.534495    0.128333
C       -1.653538   -0.725694    0.003466
C       -1.772170    0.661852    0.027239
C       -3.016734    1.267224    0.176427
C       -4.147415    0.458872    0.302519
C       -4.029724   -0.931828    0.278605
H       -2.678245   -2.614195    0.107648
H       -3.097470    2.348926    0.192916
H       -5.120604    0.924166    0.419170
H       -4.910848   -1.557326    0.376525
Cl      -0.347625    1.713827   -0.135222
Cl      -0.073062   -1.508003   -0.191198
Ni       1.452015    0.319079   -0.343142
C        3.061833   -0.869644   -0.759334
C        3.628584    0.044105    0.115295
H        3.197968   -0.756779   -1.833461
H        2.775310   -1.857167   -0.400778
H        2.247790    1.514889   -0.510406
H        4.184153    0.878890   -0.307944
C        3.771809   -0.155270    1.592961
H        3.157560   -0.977481    1.970192
H        4.825681   -0.387438    1.803127
H        3.538093    0.759539    2.147059

17
Ni-F-s_005, G=-564.508393 a.u., freq(imag)=i87.30
C        2.480842    0.774591    0.449116
H        3.205404    1.519761    0.744151
C        2.659887   -0.518769    0.250555
H        3.563894   -1.103229    0.340753
F        1.558356   -1.264254   -0.130728
F        1.209402    1.278289    0.260904
Ni      -0.172378   -0.202042   -0.334782
C       -1.695341    1.054943   -0.631587
C       -2.412755   -0.071156   -0.237106
H       -1.640239    1.322455   -1.686072
H       -1.482205    1.844598    0.090206
H       -0.949786   -1.329735   -0.791439
H       -2.869448   -0.680631   -1.015431
C       -2.851862   -0.361672    1.164332
H       -2.323761    0.240936    1.908138
H       -3.924242   -0.127842    1.231407
H       -2.747496   -1.423074    1.408740

23
Ni-F-s_006, G=-718.134884 a.u., freq(imag)=i79.82
C        2.586455    1.493845    0.169226
C        1.482740    0.679911    0.014682
C        1.592917   -0.697770   -0.023876
C        2.808647   -1.339660    0.089461
C        3.940848   -0.530300    0.248260
C        3.831448    0.862848    0.287392
H        2.477021    2.572588    0.195499
H        2.866827   -2.422152    0.054613
H        4.914555   -0.999265    0.340849
H        4.720732    1.471686    0.410347
F        0.201075    1.204461   -0.113276
F        0.408017   -1.413722   -0.188026
Ni      -1.258081   -0.275957   -0.351370
C       -2.748506    1.023956   -0.648494
C       -3.459894   -0.003911   -0.037587
H       -2.800137    1.154770   -1.728516
H       -2.420052    1.882714   -0.062191
H       -2.129558   -1.408849   -0.562217
H       -4.028369   -0.678118   -0.676152
C       -3.749163   -0.092263    1.429544
H       -3.113893    0.567659    2.026463
H       -4.795733    0.207930    1.582206
H       -3.659917   -1.118746    1.797538

25
Ni-F-s_007, G=-554.166864 a.u., freq(imag)=i22.69
N        0.312055    1.537055   -0.001884
C        1.551026    1.667052    0.304282
H        2.009444    2.634015    0.520870
C        2.361373    0.439997    0.351988
H        3.423164    0.483236    0.599158
N        1.761326   -0.664264    0.089743
C       -0.530112    2.725604   -0.075547
H       -0.919591    2.822300   -1.094367
H       -1.381572    2.604186    0.601524
H        0.016282    3.636570    0.189792
C        2.492974   -1.928598    0.106577
H        2.020871   -2.595054    0.833904
H        2.402084   -2.395020   -0.878563
H        3.548049   -1.782232    0.358636
Ni      -0.118205   -0.450962   -0.314289
C       -2.052696   -0.177660   -1.068894
C       -2.288237   -1.035227   -0.022441
H       -1.938242   -0.563761   -2.080115
H       -2.262572    0.883100   -0.969496
H       -0.193390   -1.891238   -0.514507
H       -2.312875   -2.102961   -0.225214
C       -2.713903   -0.624887    1.354574
H       -2.636060    0.453851    1.517438
H       -3.763480   -0.917727    1.497208
H       -2.138606   -1.149541    2.125563

31
Ni-F-s_008, G=-782.822738 a.u., freq(imag)=i65.73
C       -1.145395    2.267449   -0.162834
C       -0.614416    3.545625   -0.009690
C        0.758943    3.676458    0.174290
C        1.544646    2.526454    0.198988
C        0.942823    1.276493    0.038144
N       -0.399623    1.151313   -0.142925
H        1.214953    4.653684    0.297429
H       -2.210187    2.139784   -0.307605
H       -1.270404    4.408646   -0.036360
H        2.614856    2.608689    0.343442
C        1.697873    0.005688    0.052670
C        3.082468   -0.078430    0.210399
N        0.942139   -1.112874   -0.102141
C        3.699392   -1.328048    0.208475
H        3.679357    0.817054    0.331940
C        1.541201   -2.319301   -0.103491
C        2.916497   -2.468652    0.048779
H        4.775290   -1.404776    0.329551
H        0.891689   -3.174860   -0.230422
H        3.352698   -3.461337    0.040531
Ni      -0.945658   -0.794781   -0.337309
C       -2.928905   -0.491381   -0.898476
C       -3.066788   -1.459265    0.069910
H       -2.916241   -0.763986   -1.952004
H       -3.167752    0.540492   -0.666229
H       -1.108756   -2.234717   -0.470919
H       -3.140409   -2.498004   -0.240057
C       -3.368100   -1.191073    1.514757
H       -3.247222   -0.136840    1.779947
H       -4.408714   -1.481086    1.715842
H       -2.739781   -1.800041    2.173519

33
Ni-F-s_009, G=-859.043250 a.u., freq(imag)=i58.38
C        0.255523    3.481377   -0.075123
C        1.586604    3.147781    0.075194
C        1.957780    1.784311    0.100493
C        0.922785    0.829590   -0.031839
C       -0.702227    2.458617   -0.200313
C        3.311953    1.330153    0.250381
C        1.240394   -0.566333   -0.014262
C        2.580167   -0.991222    0.131914
C        3.611061   -0.000720    0.265021
C        2.819677   -2.384643    0.135866
H        3.834457   -2.756582    0.245042
C        1.757249   -3.256921   -0.000450
C        0.454207   -2.747288   -0.138879
H        4.098545    2.071909    0.351291
H       -0.067455    4.516296   -0.100073
H        2.347380    3.917006    0.172950
H       -1.747841    2.715317   -0.320633
H        4.638636   -0.333160    0.377418
H        1.906989   -4.330925   -0.002395
H       -0.396957   -3.407478   -0.245795
N        0.198354   -1.436474   -0.145405
N       -0.393150    1.163121   -0.181053
Ni      -1.507978   -0.544847   -0.337037
C       -3.306142    0.379130   -0.834429
C       -3.707543   -0.501797    0.143153
H       -3.418902    0.124997   -1.886529
H       -3.185848    1.430689   -0.597333
H       -2.102732   -1.867728   -0.458063
H       -4.117037   -1.461637   -0.159483
C       -3.856130   -0.161651    1.596849
H       -3.395686    0.797149    1.851982
H       -4.926978   -0.105404    1.836750
H       -3.431758   -0.943568    2.235643

31
Ni-F-s_010, G=-707.747469 a.u., freq(imag)=i40.09
C       -2.906930    1.141632    0.176054
C       -1.541370    0.670708    0.034493
C       -3.924373    0.250338    0.253466
C       -1.296289   -0.813388   -0.020422
C       -2.445734   -1.697631    0.067791
C       -3.691723   -1.180749    0.194719
H       -4.945279    0.604402    0.358261
H       -4.548333   -1.845571    0.249653
N       -0.046702   -1.160153   -0.148237
N       -0.468440    1.407570   -0.042848
H       -3.112783    2.202948    0.216322
H       -2.310203   -2.769547    0.010781
C       -0.494886    2.867676    0.000372
H        0.155690    3.198405    0.814862
H       -0.067697    3.246404   -0.933168
H       -1.491654    3.286825    0.140026
C        0.357989   -2.560082   -0.175024
H        0.651571   -2.831918   -1.196077
H        1.232321   -2.684390    0.469676
H       -0.413431   -3.252272    0.164846
Ni       1.166853    0.443996   -0.290949
C        2.883682   -0.566848   -0.961302
C        3.400127    0.140277    0.095984
H        2.964074   -0.172980   -1.973051
H        2.667234   -1.625042   -0.864084
H        1.857504    1.728227   -0.353555
H        3.856434    1.106661   -0.101015
C        3.575740   -0.387398    1.488029
H        3.074598   -1.347054    1.643069
H        4.649140   -0.525802    1.677685
H        3.217538    0.329709    2.234963

29
Ni-F-s_011, G=-781.525637 a.u., freq(imag)=i48.83
C        2.502081   -1.256518    0.141940
C        1.214298   -0.637700   -0.012164
C        3.571655   -0.418277    0.277765
C        1.049793    0.762552   -0.024921
C        2.180183    1.647407    0.118882
C        3.406600    1.066717    0.264844
C        1.550617    2.976318    0.040047
H        2.044759    3.935820    0.102316
C        0.217870    2.758782   -0.130981
H        4.583241   -0.796183    0.397914
H        4.311157    1.658468    0.374520
H       -0.574335    3.487145   -0.234716
N       -0.099780    1.353877   -0.173784
C        0.830306   -2.783156   -0.081670
H        0.206112   -3.660306   -0.170182
N        0.226934   -1.478859   -0.143499
C        2.177430   -2.693857    0.088027
H        2.870345   -3.519958    0.165885
Ni      -1.420023   -0.439617   -0.352125
C       -3.074687    0.738323   -0.807314
C       -3.626185   -0.170794    0.064155
H       -3.165405    0.598138   -1.883241
H       -2.785355    1.726363   -0.461480
H       -2.115437   -1.701809   -0.482719
H       -4.128688   -1.042325   -0.349339
C       -3.796009    0.045550    1.538760
H       -3.226686    0.905383    1.903246
H       -4.860384    0.225875    1.743953
H       -3.512460   -0.844543    2.110098

31
Ni-F-s_012, G=-820.507144 a.u., freq(imag)=i47.72
C        3.581671   -0.935574    0.228826
C        2.291875   -1.457280    0.079198
C        1.096975   -0.670258   -0.042664
C        3.988611    0.406353    0.288399
C        0.911012    0.708932   -0.047953
C        3.251035    1.598248    0.217262
C        1.870723    1.772697    0.064842
H        4.384387   -1.667691    0.309419
H        5.060784    0.546789    0.408946
H        3.839929    2.511938    0.290205
C       -0.233632    2.550610   -0.165757
H       -1.110787    3.179226   -0.265629
C        1.077876    2.963271   -0.016531
H        1.434713    3.983774    0.027164
N       -0.350807    1.177423   -0.183837
C        1.827432   -2.812757    0.009019
H        2.434281   -3.706751    0.063514
C        0.454967   -2.755575   -0.143429
H       -0.246881   -3.574204   -0.233811
N        0.003240   -1.454011   -0.175196
Ni      -1.597231   -0.409198   -0.336808
C       -3.202840    0.858843   -0.713388
C       -3.719862   -0.143113    0.075256
H       -3.319378    0.833593   -1.794356
H       -2.907046    1.806173   -0.276100
H       -2.301001   -1.689047   -0.475467
H       -4.266617   -0.950417   -0.402763
C       -3.873098   -0.049901    1.570740
H       -3.263193    0.754511    1.992716
H       -4.925542    0.148562    1.818954
H       -3.594696   -0.989776    2.058153

33
Ni-F-s_013, G=-746.640492 a.u., freq(imag)=i80.68
C       -3.808265    0.987773    0.280590
C       -2.491246    1.431079    0.218339
C       -1.265995    0.741681    0.013903
C       -4.332715   -0.295961    0.139205
C       -1.122171   -0.736982   -0.000845
C       -3.588728   -1.458525   -0.055878
C       -2.211184   -1.645422   -0.104604
H       -4.538946    1.777779    0.450671
H       -5.413904   -0.398905    0.182475
H       -4.169141   -2.372394   -0.178446
N        0.148739   -1.145499    0.053410
N       -0.106311    1.388582   -0.123099
C       -0.104085    2.848025   -0.141816
H       -0.786559    3.244144   -0.907775
H       -0.410103    3.269550    0.828352
H        0.900682    3.200173   -0.361607
H       -2.385344    2.500898    0.353784
H       -1.919058   -2.675939   -0.271444
C        0.406047   -2.565546    0.228305
H       -0.286176   -3.016885    0.951003
H        0.328185   -3.134428   -0.712316
H        1.413128   -2.712679    0.622246
Ni       1.432837    0.296783   -0.272412
C        3.000850   -0.940099   -0.835188
C        3.612675    0.083937   -0.140722
H        2.980777   -0.932234   -1.922838
H        2.822711   -1.894659   -0.357092
H        2.221103    1.526790   -0.464069
H        4.110156    0.869475   -0.701272
C        3.979760    0.009607    1.318975
H        3.433294   -0.784239    1.837064
H        5.056060   -0.192382    1.416482
H        3.777047    0.957001    1.828557

33
Ni-F-s_014, G=-633.900133 a.u., freq(imag)=i65.34
C       -2.199518    0.772426    0.193195
H       -3.073562    1.411977    0.312130
C       -2.296990   -0.549276    0.163572
H       -3.251019   -1.066079    0.256508
N       -0.913052    1.431185    0.061128
N       -1.116227   -1.378125   -0.000474
C       -0.959517    2.310006   -1.145901
H       -1.773939    3.041547   -1.062488
H       -0.015543    2.848365   -1.244529
H       -1.118979    1.696911   -2.035047
C       -1.256539   -2.180718   -1.258396
H       -0.384152   -2.826013   -1.365507
H       -2.165721   -2.794012   -1.215456
H       -1.317101   -1.506454   -2.114351
C       -0.683473    2.262194    1.279490
H        0.266090    2.793848    1.188596
H       -1.484946    3.002331    1.403994
H       -0.653856    1.616807    2.159822
C       -1.009477   -2.307160    1.169681
H       -1.916445   -2.920365    1.248886
H       -0.142295   -2.953170    1.030380
H       -0.886950   -1.725580    2.084975
Ni       0.444749   -0.155965   -0.107116
C        2.096392    1.089510   -0.496904
C        2.653747    0.216124    0.406401
H        1.729587    2.052507   -0.161110
H        2.312000    0.991424   -1.560047
H        1.229939   -1.374135   -0.234685
H        2.536324    0.441991    1.467823
C        3.661216   -0.849827    0.084024
H        3.658683   -1.114342   -0.976148
H        4.653555   -0.449489    0.336618
H        3.515260   -1.752151    0.683339

39
Ni-F-s_015, G=-787.506622 a.u., freq(imag)=i64.89
C        2.781034    1.374053    0.067552
C        1.554835    0.700403    0.009935
C        1.525264   -0.694022    0.036180
C        2.725964   -1.409956    0.123315
C        3.943790   -0.738247    0.183334
C        3.971502    0.657733    0.154529
H        2.812897    2.458357    0.044547
H        2.716276   -2.494834    0.144233
H        4.867829   -1.303498    0.251469
H        4.917074    1.188619    0.199466
C        0.035152   -2.218881    1.185954
H       -0.942859   -2.702679    1.151975
H        0.800171   -3.000024    1.259470
H        0.092069   -1.584133    2.072848
C        0.124779    2.349395    1.093152
H       -0.828388    2.871029    1.008192
H        0.135989    1.760261    2.012026
H        0.938526    3.081836    1.127996
N        0.225414   -1.379798   -0.034339
N        0.282699    1.433932   -0.083818
C        0.243113    2.234636   -1.351635
H       -0.712055    2.756652   -1.410554
H        1.060554    2.963665   -1.374006
H        0.342457    1.562541   -2.206076
C        0.179328   -2.234388   -1.259442
H        0.962232   -3.000708   -1.239934
H       -0.789277   -2.731224   -1.325099
H        0.320906   -1.606621   -2.141647
Ni      -1.206883    0.127150   -0.107726
C       -2.841753   -1.169614   -0.413635
C       -3.375666   -0.320414    0.526582
H       -2.433991   -2.125091   -0.106475
H       -3.121062   -1.071668   -1.461881
H       -2.068291    1.298010   -0.172307
H       -3.189593   -0.548279    1.577726
C       -4.440678    0.707836    0.272205
H       -4.508388    0.980264   -0.783813
H       -5.400757    0.266484    0.575969
H       -4.296365    1.610705    0.871157

17
Ni-F-s_016, G=-515.306685 a.u., freq(imag)=i54.25
C        2.572490   -0.418916    0.370760
H        3.571178   -0.796746    0.616884
C        2.246366    1.065765    0.280976
H        2.996515    1.844192    0.465641
O        1.634790   -1.183041    0.153270
O        1.086188    1.334472   -0.007416
Ni      -0.079167   -0.359240   -0.295290
C       -1.693295    0.666369   -1.014394
C       -2.331370   -0.177909   -0.126281
H       -1.682176    0.430830   -2.077799
H       -1.453575    1.689896   -0.730300
H       -0.709905   -1.646020   -0.482233
H       -2.771050   -1.094179   -0.515463
C       -2.657212    0.152799    1.296450
H       -2.149821    1.054977    1.649288
H       -3.741846    0.320306    1.364697
H       -2.432321   -0.684643    1.965513

23
Ni-F-s_017, G=-668.913640 a.u., freq(imag)=i47.28
C        2.454654    1.605209    0.006892
C        1.298237    0.747731   -0.085167
C        1.482929   -0.770558    0.034952
C        2.802116   -1.314728    0.229677
C        3.837767   -0.438365    0.301432
C        3.664282    1.015115    0.190163
H        2.324540    2.678803   -0.076829
H        2.924579   -2.389400    0.311780
H        4.848013   -0.809147    0.447796
H        4.557652    1.628863    0.259755
O        0.125842    1.122136   -0.257326
O        0.435003   -1.441019   -0.044712
Ni      -1.184946   -0.432824   -0.327689
C       -2.745437    0.771260   -0.903563
C       -3.358086    0.018245    0.076241
H       -2.880181    0.515428   -1.953463
H       -2.354588    1.761928   -0.680707
H       -1.969502   -1.650827   -0.369312
H       -3.942225   -0.846903   -0.229902
C       -3.472643    0.409660    1.518002
H       -2.827213    1.253439    1.777816
H       -4.514498    0.701637    1.711904
H       -3.257777   -0.435088    2.180988

25
Ni-F-s_018, G=-707.861625 a.u., freq(imag)=i44.46
C        3.698096   -1.119220    0.144591
C        2.377905   -1.534621    0.001324
C        1.187850   -0.781409   -0.077834
C        4.225141    0.169610    0.250214
C        1.077348    0.690366   -0.022067
C        3.515238    1.372183    0.234683
C        2.147951    1.600161    0.115132
H        4.427445   -1.926838    0.178479
H        5.304413    0.245027    0.355434
H        4.119660    2.272786    0.329843
H        2.203099   -2.606019   -0.062165
H        1.819993    2.636987    0.127734
O        0.065845   -1.404345   -0.212204
O       -0.125769    1.139883   -0.110411
Ni      -1.424810   -0.264893   -0.307529
C       -2.866881    1.166216   -0.507649
C       -3.581631    0.050121   -0.118196
H       -2.820092    1.458846   -1.554018
H       -2.542504    1.907066    0.217827
H       -2.305140   -1.438764   -0.465794
H       -4.117529   -0.509337   -0.880730
C       -4.003438   -0.221221    1.304061
H       -3.379924    0.321644    2.020597
H       -5.043764    0.106299    1.438935
H       -3.957067   -1.288093    1.540049

25
Ni-F-s_019, G=-595.059651 a.u., freq(imag)=i73.64
C        2.461543   -0.058764    0.107781
H        3.493315   -0.381287    0.167289
C        2.056414    1.206154    0.125348
H        2.717838    2.059782    0.203879
O        1.504211   -1.044996   -0.083212
C        0.291378    2.778111    0.429553
H        0.922256    3.536752   -0.040911
H       -0.739830    2.922210    0.116223
H        0.372900    2.828778    1.518659
C        1.877711   -2.387675    0.336947
H        2.842702   -2.636591   -0.111252
H        1.931798   -2.428602    1.427668
H        1.104331   -3.052138   -0.040340
O        0.701850    1.467057   -0.034803
Ni      -0.297231   -0.314105   -0.347997
C       -2.070795    0.501460   -0.934961
C       -2.528040   -0.585983   -0.211763
H       -2.029082    0.460291   -2.021951
H       -2.082286    1.489325   -0.482214
H       -0.788600   -1.655142   -0.591085
H       -2.811752   -1.482547   -0.758498
C       -2.932583   -0.550796    1.231411
H       -2.587550    0.351205    1.744405
H       -4.030363   -0.575217    1.278951
H       -2.575463   -1.433394    1.771333

27
Ni-F-s_020, G=-746.269259 a.u., freq(imag)=i62.78
C        1.900420   -0.358024    0.119125
C        3.033647   -1.093814    0.289804
C        2.669460   -2.474169    0.138237
C        1.341582   -2.524356   -0.115723
O        0.836063   -1.226015   -0.133253
H        4.020216   -0.705200    0.498295
H        3.332436   -3.324598    0.211397
H        0.621817   -3.304062   -0.301419
C        1.537701    1.029252    0.120741
C        2.184532    2.217522    0.281214
O        0.182294    1.272795   -0.111813
C        1.201601    3.251937    0.141303
H        3.240013    2.348156    0.472744
C        0.011530    2.652246   -0.096002
H        1.373336    4.316948    0.207742
H       -0.988807    3.008272   -0.276186
Ni      -0.950369   -0.442859   -0.373803
C       -2.714641    0.479272   -0.785048
C       -3.154386   -0.576933   -0.004984
H       -2.802602    0.437216   -1.869196
H       -2.605712    1.464303   -0.336434
H       -1.515902   -1.752107   -0.611688
H       -3.549007   -1.456512   -0.509174
C       -3.384822   -0.515873    1.474584
H       -2.929023    0.363646    1.937761
H       -4.469584   -0.473259    1.647657
H       -3.023447   -1.419337    1.976000

29
Ni-F-s_021, G=-822.474486 a.u., freq(imag)=i73.10
C        0.743756   -2.788289   -0.118669
C        2.085261   -2.709473    0.035152
C        2.453933   -1.303064    0.113793
C        1.241052   -0.642478   -0.002808
C        3.622660   -0.511173    0.255750
C        1.146404    0.717346    0.009450
C        2.271010    1.520614    0.140528
C        3.531545    0.881676    0.268807
C        1.728172    2.868691    0.088560
H        2.276002    3.798796    0.155494
C        0.386697    2.770595   -0.064960
H        4.594345   -0.983994    0.351285
H        0.037440   -3.595723   -0.221908
H        2.748384   -3.562405    0.086248
H        4.434360    1.473906    0.374398
H       -0.409088    3.492558   -0.154394
O        0.173787   -1.491288   -0.145170
O       -0.020513    1.419537   -0.117316
Ni      -1.466711   -0.310686   -0.335190
C       -3.017533    0.946660   -0.651119
C       -3.697167   -0.103567   -0.052726
H       -3.045313    1.072531   -1.732434
H       -2.741012    1.816595   -0.057543
H       -2.286789   -1.484465   -0.529025
H       -4.214241   -0.810234   -0.699697
C       -4.020428   -0.195120    1.407849
H       -3.431534    0.498501    2.014034
H       -5.083438    0.055284    1.533065
H       -3.889570   -1.212637    1.788055

31
Ni-F-s_022, G=-748.672839 a.u., freq(imag)=i73.47
C       -2.539978   -1.564759   -0.015990
C       -1.423158   -0.741743    0.053543
C       -1.569177    0.650924    0.071707
C       -2.830602    1.229983    0.021346
C       -3.956197    0.399967   -0.043052
C       -3.812631   -0.983507   -0.061950
H       -2.436980   -2.643013   -0.041594
H       -2.953159    2.306064    0.030070
H       -4.942824    0.849271   -0.082693
H       -4.686026   -1.624526   -0.117880
O       -0.103393   -1.200987    0.100540
O       -0.371416    1.367248    0.139258
C       -0.445419    2.811236    0.261464
H        0.577557    3.152690    0.393734
H       -0.876280    3.237182   -0.648087
H       -1.048136    3.064714    1.136499
C        0.094514   -2.582486    0.477775
H        1.146239   -2.689636    0.734408
H       -0.520038   -2.811148    1.351566
H       -0.159299   -3.241353   -0.356753
Ni       1.220660    0.303421   -0.274380
C        2.731924   -0.857564   -0.992606
C        3.460199    0.115493   -0.329072
H        2.610353   -0.808113   -2.073293
H        2.581445   -1.829442   -0.530318
H        1.984277    1.509786   -0.531191
H        3.881676    0.928949   -0.915455
C        3.969664   -0.001682    1.076783
H        3.486303   -0.808445    1.634791
H        5.047630   -0.211000    1.033676
H        3.852415    0.936977    1.627080

27
Ni-F-s_023, G=-1203.498957 a.u., freq(imag)=i21.30
C        3.165207    1.507504    0.255075
C        1.756727    1.162472    0.092753
C        2.183427   -0.290491    0.136283
C        3.552934    0.181466    0.296150
H        4.506416   -0.322205    0.401352
H        3.698792    2.448752    0.314837
P        1.026422   -1.492175   -0.004167
P        0.139816    1.557555   -0.098707
C        1.674111   -3.209372    0.023602
H        1.181933   -3.772893    0.821837
H        1.456957   -3.697086   -0.931617
H        2.753617   -3.205174    0.193788
C       -0.132855    3.383041   -0.153845
H       -0.579252    3.661844   -1.113716
H       -0.817009    3.681812    0.646528
H        0.812650    3.917644   -0.032316
Ni      -0.951219   -0.552242   -0.302105
C       -2.848358    0.145090   -1.001867
C       -3.159925   -0.570710    0.126361
H       -2.879777   -0.324376   -1.982719
H       -2.809836    1.230699   -0.978085
H       -1.305960   -1.965231   -0.468428
H       -3.421369   -1.620722    0.014086
C       -3.374712    0.019155    1.488508
H       -3.058845    1.065062    1.543699
H       -4.444936   -0.030236    1.732524
H       -2.852152   -0.554766    2.262158

33
Ni-F-s_024, G=-1207.179117 a.u., freq(imag)=i55.12
C       -2.270124    1.094330    0.272044
H       -3.065985    1.825860    0.415909
C       -2.534453   -0.218483    0.238300
H       -3.550833   -0.597344    0.353649
P       -0.540352    1.666996    0.065441
P       -1.157276   -1.406384   -0.008972
C       -1.629154   -2.383849   -1.493406
H       -0.903320   -3.189451   -1.636100
H       -2.628379   -2.814879   -1.372220
H       -1.619026   -1.744988   -2.380701
C       -1.290933   -2.584780    1.396456
H       -2.298701   -3.009557    1.451655
H       -0.566692   -3.392122    1.255411
H       -1.065177   -2.073782    2.336420
C       -0.626048    2.856097   -1.344639
H       -1.368989    3.638265   -1.157611
H        0.350953    3.329848   -1.484653
H       -0.887174    2.325946   -2.264835
C       -0.244512    2.756768    1.526814
H        0.742412    3.223047    1.440092
H       -0.998917    3.547767    1.591009
H       -0.267844    2.164692    2.446077
Ni       0.688666   -0.265542   -0.161489
C        2.568862    0.678577   -0.737659
C        2.931322   -0.067959    0.348675
H        2.343983    1.735098   -0.636757
H        2.742508    0.309486   -1.747386
H        1.117963   -1.682095   -0.305367
H        2.840065    0.394829    1.333762
C        3.687399   -1.364794    0.310063
H        3.670771   -1.821247   -0.682766
H        4.732928   -1.155689    0.577543
H        3.307100   -2.083137    1.041635

39
Ni-F-s_025, G=-1360.790543 a.u., freq(imag)=i53.62
C       -3.021722    1.336075   -0.118395
C       -1.784782    0.679182   -0.039199
C       -1.737389   -0.728545   -0.070718
C       -2.930552   -1.457286   -0.182329
C       -4.155375   -0.795947   -0.261810
C       -4.201141    0.600837   -0.229278
H       -3.072974    2.421401   -0.094366
H       -2.910832   -2.543542   -0.207885
H       -5.074108   -1.368096   -0.348749
H       -5.155189    1.115611   -0.290613
C        0.001675   -2.678458   -1.397283
H        0.936450   -3.247204   -1.355089
H       -0.834514   -3.384892   -1.403793
H       -0.012719   -2.103643   -2.327697
C       -0.175845    2.788497   -1.292360
H        0.703167    3.432447   -1.200243
H       -0.114752    2.246850   -2.240352
H       -1.078780    3.407249   -1.293996
C       -0.353158    2.637780    1.616459
H        0.527015    3.281182    1.701109
H       -1.253381    3.258779    1.569683
H       -0.406422    2.001072    2.503874
C       -0.216522   -2.673426    1.495071
H       -1.053662   -3.369372    1.380928
H        0.707466   -3.252440    1.592052
H       -0.358754   -2.094182    2.411821
P       -0.087494   -1.533034    0.048410
P       -0.194125    1.596136    0.108454
Ni       1.442008    0.168411    0.149892
C        3.177247   -1.075559    0.603249
C        3.568340   -0.418423   -0.529613
H        2.770277   -2.079869    0.551971
H        3.492317   -0.724973    1.584912
H        2.116019    1.492751    0.236206
H        3.320064   -0.874576   -1.490419
C        4.531128    0.732431   -0.589559
H        4.674947    1.199166    0.388072
H        5.500650    0.346814   -0.935670
H        4.214347    1.494483   -1.307078

17
Ni-F-s_026, G=-1161.248786 a.u., freq(imag)=i73.42
C        2.596322    0.733082   -0.261481
C        2.624161   -0.712318   -0.189157
S        1.222732    1.621041   -0.075182
S        1.284561   -1.641431    0.076425
H        3.538017    1.250055   -0.446458
H        3.581041   -1.219023   -0.317303
Ni      -0.361929   -0.151798    0.200202
C       -2.023272    1.124751    0.520102
C       -2.584368    0.385622   -0.494858
H       -1.582761    2.095015    0.307449
H       -2.283341    0.916545    1.558501
H       -1.181554   -1.347329    0.329876
H       -2.387750    0.706464   -1.520073
C       -3.608892   -0.693386   -0.338495
H       -3.701313   -1.039959    0.693483
H       -4.574223   -0.267704   -0.649688
H       -3.414506   -1.543972   -0.998010

23
Ni-F-s_027, G=-1314.852718 a.u., freq(imag)=i74.68
C        1.700144   -0.740276    0.033482
C        1.663837    0.745186   -0.020483
C        2.896131    1.450493   -0.213342
C        4.070472    0.762481   -0.328253
C        4.103577   -0.677916   -0.268216
C        2.960700   -1.406388   -0.096065
H        2.870256    2.533823   -0.259086
H        5.002242    1.301840   -0.468325
H        5.058760   -1.184620   -0.365741
H        2.984001   -2.490286   -0.055763
S        0.299064   -1.649156    0.248547
S        0.221815    1.582012    0.160985
Ni      -1.337661   -0.170252    0.254562
C       -3.017725    1.127087    0.429514
C       -3.439481    0.413389   -0.665756
H       -2.546758    2.097757    0.303908
H       -3.400762    0.888510    1.422082
H       -2.158882   -1.378108    0.249266
H       -3.115108    0.760769   -1.648920
C       -4.481663   -0.662537   -0.668936
H       -4.700705   -1.035997    0.334235
H       -5.400483   -0.223602   -1.084121
H       -4.208063   -1.497855   -1.319456

25
Ni-F-s_028, G=-1353.802935 a.u., freq(imag)=i40.79
C        3.988782   -1.014199    0.233193
C        2.666962   -1.439669    0.111192
C        1.453631   -0.731547   -0.013413
C        4.496255    0.283509    0.262472
C        1.317391    0.719359   -0.044770
C        3.761026    1.464879    0.171271
C        2.385298    1.639712    0.035859
H        4.721327   -1.814488    0.315464
H        5.573997    0.385079    0.364798
H        4.336820    2.387336    0.209988
H        2.538665   -2.519904    0.112812
H        2.064552    2.677405   -0.015398
S        0.039837   -1.731044   -0.135896
S       -0.256555    1.415958   -0.194577
Ni      -1.648714   -0.360117   -0.318364
C       -3.236905    0.960894   -0.756629
C       -3.759958    0.028319    0.110029
H       -3.363640    0.853303   -1.831032
H       -2.921718    1.936891   -0.398686
H       -2.391867   -1.635568   -0.443327
H       -4.327355   -0.800868   -0.301941
C       -3.877758    0.227154    1.597825
H       -3.243784    1.046878    1.948691
H       -4.920760    0.460379    1.856133
H       -3.603112   -0.682262    2.142096

25
Ni-F-s_029, G=-1241.035885 a.u., freq(imag)=i77.32
C        1.471335    1.858509   -0.550623
C        2.368755    0.872363   -0.513750
S       -0.286629    1.582151   -0.424688
S        1.890399   -0.841180   -0.386494
C       -0.623240    2.540606    1.112475
H       -0.277123    3.565217    0.959583
H       -1.703088    2.552425    1.263211
H       -0.121802    2.088929    1.969085
C        2.795167   -1.375649    1.122720
H        2.468587   -0.810177    1.995582
H        2.574514   -2.437113    1.251349
H        3.864986   -1.242426    0.948132
H        1.772891    2.890491   -0.714001
H        3.430965    1.058884   -0.655840
Ni      -0.321714   -0.755594   -0.001682
C       -2.077304   -1.894934   -0.503416
C       -2.501638   -0.936102    0.387332
H       -1.877004   -2.912734   -0.188263
H       -2.175677   -1.736235   -1.577250
H       -0.058547   -2.142307    0.344130
H       -2.502729   -1.196841    1.447024
C       -3.323166    0.261030   -0.007325
H       -3.157249    0.561911   -1.045927
H       -4.383072   -0.011805    0.092115
H       -3.167421    1.117912    0.652606

31
Ni-F-s_030, G=-1394.651807 a.u., freq(imag)=i63.49
C        1.730536   -0.725698   -0.159982
C        1.775931    0.675796   -0.194387
C        3.009694    1.336512   -0.194521
C        4.191626    0.600121   -0.122137
C        4.148250   -0.795631   -0.085951
C        2.922592   -1.459280   -0.122251
H        3.047499    2.419933   -0.259646
H        5.145897    1.117294   -0.115310
H        5.068711   -1.369745   -0.050871
H        2.890470   -2.544632   -0.129428
S        0.163125   -1.604134   -0.245014
S        0.265332    1.649250   -0.355320
C        0.010162   -2.255757    1.470082
H        0.017369   -1.444889    2.200241
H       -0.934402   -2.803104    1.520916
H        0.831986   -2.948068    1.662034
C        0.199102    2.529525    1.260113
H        1.079658    3.169104    1.343206
H       -0.702079    3.145411    1.237701
H        0.157246    1.824178    2.090676
Ni      -1.380517    0.153042   -0.295664
C       -2.999894   -1.156288   -0.714639
C       -3.536824   -0.397091    0.296544
H       -2.569555   -2.131445   -0.507986
H       -3.249387   -0.948423   -1.754344
H       -2.190659    1.367116   -0.319770
H       -3.362642   -0.724384    1.323474
C       -4.585177    0.665648    0.126512
H       -4.641622    1.030297   -0.901996
H       -5.554151    0.216280    0.386491
H       -4.431172    1.510907    0.802243

17
Ni-F-t_031, G=-924.881952 a.u., freq(imag)=i58.70
C        2.697843    0.059955    0.333286
H        3.734233   -0.199557    0.506355
C        2.216022    1.290047    0.389973
H        2.753157    2.203398    0.607912
F        0.876586    1.513586    0.150914
Cl       1.651368   -1.299748   -0.045228
Ni      -0.327856   -0.144569   -0.311173
C       -1.946012    0.990340   -0.695838
C       -2.598306   -0.144183   -0.234367
H       -1.883794    1.186398   -1.765532
H       -1.788348    1.837138   -0.027012
H       -1.020843   -1.365600   -0.655722
H       -2.993206   -0.839649   -0.973485
C       -3.040269   -0.366250    1.178662
H       -2.569671    0.325176    1.882762
H       -4.127711   -0.208739    1.216954
H       -2.862054   -1.396631    1.500972

17
Ni-F-t_032, G=-863.143866 a.u., freq(imag)=i47.79
C        2.687787   -0.118467    0.064898
H        3.738710   -0.396362    0.097657
C        2.381845    1.173204    0.088909
H        2.997065    2.058616    0.142875
F        1.017068    1.518890    0.047338
S        1.515380   -1.430722   -0.010748
Ni      -0.249510   -0.130567   -0.054375
C       -1.799768    1.302254    0.048821
C       -2.458488    0.213534   -0.451426
H       -1.352889    2.038870   -0.614430
H       -1.886386    1.575003    1.099254
H       -0.919908   -1.410018   -0.126697
H       -2.469046    0.064630   -1.530398
C       -3.401911   -0.648324    0.344568
H       -3.221301   -0.558209    1.419563
H       -4.432858   -0.326060    0.141630
H       -3.323587   -1.702261    0.064356

21
Ni-F-t_033, G=-902.783422 a.u., freq(imag)=i56.51
C        2.584390    0.489533    0.096841
H        3.660905    0.357061    0.144316
C        2.063133    1.670263   -0.201579
H        2.566610    2.600513   -0.430531
F        0.690173    1.820713   -0.240730
S        1.549067   -0.885839    0.570821
C        1.897134   -2.102987   -0.767575
H        1.271158   -2.972329   -0.555514
H        1.657679   -1.687780   -1.746567
H        2.949800   -2.387027   -0.707697
Ni      -0.436545    0.060453    0.138165
C       -2.190144    1.170867    0.012313
C       -2.680329    0.016055   -0.545951
H       -1.799113    1.962840   -0.624816
H       -2.437589    1.437996    1.039407
H       -1.005731   -1.232308    0.413585
H       -2.530986   -0.137463   -1.615781
C       -3.596551   -0.954111    0.135570
H       -3.602179   -0.829591    1.221250
H       -4.612903   -0.763574   -0.237692
H       -3.356822   -1.991749   -0.112834

21
Ni-F-t_034, G=-534.746023 a.u., freq(imag)=i42.74
C        2.393859    0.409750    0.343667
H        3.458129    0.318754    0.562984
C        1.698218    1.720524    0.353213
H        2.235973    2.644494    0.597435
N        1.642497   -0.596261    0.061124
O        0.496993    1.743326    0.081038
C        2.199375   -1.945159    0.012072
H        1.653814   -2.567895    0.727476
H        2.015419   -2.353832   -0.986353
H        3.269772   -1.954431    0.236807
Ni      -0.197232   -0.132073   -0.301476
C       -2.023292    0.629638   -0.918437
C       -2.466456   -0.448753   -0.189848
H       -1.938992    0.562537   -2.002347
H       -2.005261    1.625940   -0.481868
H       -0.537544   -1.522157   -0.544552
H       -2.685612   -1.373477   -0.719475
C       -2.870090   -0.405204    1.252314
H       -2.574957    0.526294    1.743434
H       -3.964787   -0.488363    1.304468
H       -2.466568   -1.257377    1.809269

25
Ni-F-t_035, G=-840.756775 a.u., freq(imag)=i67.59
C        2.578941    0.382296   -0.123420
H        3.662470    0.381805   -0.196725
C        1.853432    1.647729   -0.140091
H        2.426543    2.572860   -0.240539
N        0.564695    1.688622   -0.040911
C        2.444816   -2.561524    0.042527
H        2.202003   -3.081668    0.975243
H        2.096804   -3.178899   -0.792313
H        3.525917   -2.418316   -0.029623
C       -0.080165    2.999271   -0.072109
H       -0.797047    3.035151   -0.899640
H       -0.627394    3.160338    0.862661
H        0.645503    3.809423   -0.200336
P        1.580264   -0.953071    0.007699
Ni      -0.418053   -0.127853    0.112408
C       -2.380357    0.621490    0.518125
C       -2.718098   -0.294379   -0.443359
H       -2.236372    1.662138    0.252441
H       -2.531415    0.394955    1.573386
H       -0.826468   -1.526432    0.201604
H       -2.661921    0.022777   -1.486736
C       -3.381089   -1.617630   -0.202989
H       -3.314179   -1.931924    0.841543
H       -4.443599   -1.506641   -0.462454
H       -2.977073   -2.403489   -0.847169

21
Ni-F-t_036, G=-857.709628 a.u., freq(imag)=i37.60
C       -1.974947   -1.515113    0.279720
H       -2.706517   -2.294190    0.491574
C       -2.416425   -0.125739    0.330710
H       -3.460320    0.093681    0.561645
N       -1.571833    0.824492    0.103140
C       -2.039114    2.210643    0.148045
H       -1.458922    2.748626    0.903736
H       -1.829751    2.676645   -0.819775
H       -3.107428    2.273580    0.375127
S       -0.427645   -1.909423   -0.089086
Ni       0.267041    0.377684   -0.304666
C        2.154836   -0.123138   -1.091737
C        2.506292    0.603793    0.020443
H        2.096211    0.358248   -2.066567
H        2.210550   -1.208897   -1.083404
H        0.551770    1.804322   -0.405260
H        2.684377    1.670656   -0.095369
C        2.850694    0.020463    1.355884
H        2.604191   -1.042645    1.428950
H        3.932861    0.132467    1.513587
H        2.362963    0.566244    2.171434

21
Ni-F-t_037, G=-919.916859 a.u., freq(imag)=i71.12
C        2.629435    0.725586   -0.037209
H        3.564900    1.255680    0.021783
C        2.388244   -0.604273    0.005160
H        3.266567   -1.255506    0.002225
N        1.173569   -1.196800    0.078033
C        1.137932   -2.651899    0.000907
H        0.419173   -3.057500    0.720301
H        0.847125   -3.010463   -0.997751
H        2.123512   -3.079565    0.234351
Cl       1.180565    1.760837   -0.013550
Ni      -0.340410   -0.093600    0.005711
C       -1.912091    1.310254    0.245094
C       -2.495279    0.285191   -0.456006
H       -1.503498    2.170546   -0.276132
H       -2.080600    1.421101    1.314664
H       -1.093113   -1.321557   -0.105210
H       -2.445501    0.311496   -1.544015
C       -3.502152   -0.673055    0.130215
H       -3.378669   -0.775680    1.212039
H       -4.510512   -0.280000   -0.062664
H       -3.439034   -1.665186   -0.324367

21
Ni-F-t_038, G=-559.546601 a.u., freq(imag)=i41.46
C        2.232076    1.407312    0.063753
H        2.867604    2.264541    0.204373
C        2.453213    0.081448    0.099856
H        3.487577   -0.267150    0.123523
N        1.450195   -0.838910    0.138269
C        1.803576   -2.230391   -0.079973
H        1.094371   -2.882352    0.438502
H        1.802052   -2.516421   -1.144575
H        2.807888   -2.440968    0.318100
F        0.849914    1.752734    0.040878
Ni      -0.214951   -0.037615   -0.062281
C       -1.891470    1.237979    0.003004
C       -2.436228    0.070399   -0.452623
H       -1.534414    1.998197   -0.686737
H       -1.985025    1.529814    1.047747
H       -0.749611   -1.363642   -0.309698
H       -2.464712   -0.104311   -1.526798
C       -3.265606   -0.862922    0.389878
H       -3.063469   -0.729904    1.456642
H       -4.329386   -0.649877    0.213738
H       -3.088204   -1.909901    0.129880

29
Ni-F-t_039, G=-594.220258 a.u., freq(imag)=i64.09
C        1.286570    1.778044    0.444859
H        1.618055    2.783748    0.721079
C        2.184546    0.763988    0.435018
H        3.239264    0.838955    0.678033
N       -0.015810    1.587146    0.125396
N        1.663499   -0.544264    0.042087
C       -0.881858    2.745025    0.127931
H       -1.737131    2.628285    0.814141
H       -0.339690    3.644896    0.454170
H       -1.298371    2.967544   -0.868168
C        1.857109   -1.525570    1.141717
H        1.475159   -2.505394    0.843161
H        2.926450   -1.609438    1.386785
H        1.320209   -1.175619    2.025104
C        2.359810   -1.026583   -1.180902
H        3.442698   -1.082893   -0.996043
H        1.987443   -2.014076   -1.464119
H        2.175901   -0.320100   -1.992148
Ni      -0.287441   -0.277852   -0.326552
C       -2.239978    0.085899   -0.941863
C       -2.303992   -1.113213   -0.264888
H       -2.178798    0.104931   -2.027823
H       -2.527313    1.008544   -0.454510
H       -0.289388   -1.726692   -0.672182
H       -2.329398   -2.035936   -0.835370
C       -2.689950   -1.238417    1.185706
H       -2.588761   -0.286776    1.715818
H       -3.736968   -1.566330    1.260395
H       -2.078395   -1.989020    1.697281

25
Ni-F-t_040, G=-574.802259 a.u., freq(imag)=i44.52
C        2.256740    0.962850   -0.062670
H        3.041644    1.702521   -0.140535
C        2.364660   -0.372244    0.081122
H        3.357967   -0.824542    0.113225
N        1.271269   -1.178769    0.206067
C        1.496851   -2.611941    0.141444
H        0.684931   -3.140744    0.650042
H        1.553357   -3.004157   -0.888226
H        2.438200   -2.877947    0.647398
O        0.925835    1.450908   -0.191406
C        0.709764    2.618756    0.607661
H        1.451316    3.381566    0.340987
H       -0.285528    3.004413    0.383260
H        0.798658    2.384756    1.675166
Ni      -0.284350   -0.249525   -0.243428
C       -1.935764    0.959896   -0.717360
C       -2.504283   -0.245726   -0.392471
H       -1.753064    1.238058   -1.752148
H       -1.904603    1.758697    0.018676
H       -0.859377   -1.568195   -0.480817
H       -2.763221   -0.928815   -1.197219
C       -3.103066   -0.567945    0.951609
H       -2.754618    0.121311    1.726855
H       -4.197750   -0.489433    0.889998
H       -2.861072   -1.588549    1.262089

29
Ni-F-t_041, G=-880.860094 a.u., freq(imag)=i150.26
C       -2.394068   -0.136677    0.366953
H       -3.462255   -0.013139    0.580521
C       -1.869143   -1.407187    0.375486
H       -2.487035   -2.277899    0.568162
N       -1.710914    1.000091    0.113455
C       -2.499951    2.229894    0.196481
H       -3.366207    2.206502   -0.483657
H       -2.882816    2.401708    1.215581
H       -1.883702    3.083985   -0.077665
C        0.128432   -2.528730   -1.476346
H        1.196507   -2.622490   -1.705314
H       -0.281480   -3.531458   -1.310217
H       -0.375224   -2.082163   -2.338565
C        0.713240   -2.432713    1.326719
H        0.264678   -3.428984    1.415094
H        1.779193   -2.551265    1.100709
H        0.611731   -1.917799    2.286216
P       -0.142111   -1.443948    0.007410
Ni       0.135934    0.885967   -0.299741
C        2.050566    0.700361   -1.169505
C        2.203247    1.441345   -0.020123
H        1.900050    1.189284   -2.128466
H        2.336183   -0.346589   -1.199181
H        0.069619    2.334990   -0.588700
H        2.170252    2.524195   -0.093473
C        2.699930    0.896947    1.290707
H        2.697684   -0.196638    1.307720
H        3.729209    1.240688    1.468497
H        2.092023    1.259129    2.127907

25
Ni-F-t_042, G=-897.804579 a.u., freq(imag)=i39.43
C        2.175958    1.218722   -0.089586
H        2.954906    1.965025   -0.173242
C        2.412374   -0.102872    0.178333
H        3.441937   -0.405354    0.396716
N        1.480876   -1.073159    0.185787
C        1.907098   -2.430945    0.494668
H        1.327403   -2.846856    1.327957
H        1.773375   -3.101430   -0.364417
H        2.968846   -2.453304    0.779296
S        0.527748    1.640721   -0.517068
C       -0.128324    2.449094    1.011039
H        0.420155    3.379423    1.177053
H       -1.185951    2.683661    0.853932
H       -0.008302    1.787752    1.871303
Ni      -0.271430   -0.595285   -0.306368
C       -2.100245   -0.006626   -1.202557
C       -2.455256   -0.783388   -0.127154
H       -2.006331   -0.438567   -2.196014
H       -2.153512    1.076803   -1.153250
H       -0.559175   -2.027039   -0.226638
H       -2.651796   -1.837898   -0.294753
C       -2.890944   -0.255474    1.213065
H       -2.647536    0.803294    1.338825
H       -3.979472   -0.369143    1.316338
H       -2.428585   -0.818878    2.030910

25
Ni-F-t_043, G=-959.580698 a.u., freq(imag)=i44.64
C        2.000179    1.519850    0.468786
H        2.666803    2.329842    0.735178
C        2.334853    0.240089    0.393422
H        3.359872   -0.057515    0.612458
N        1.423836   -0.830423    0.024168
C        1.419731   -1.838387    1.139423
H        0.789735   -2.680088    0.851260
H        2.439913   -2.193492    1.330449
H        1.022103   -1.374530    2.043768
C        1.954178   -1.474145   -1.228484
H        1.319640   -2.322791   -1.484596
H        1.938948   -0.746865   -2.042046
H        2.982450   -1.820067   -1.067253
Cl       0.357937    2.039669    0.118539
Ni      -0.434667   -0.172349   -0.311981
C       -2.289689    0.599917   -0.910125
C       -2.685981   -0.539915   -0.248856
H       -2.193183    0.604759   -1.994392
H       -2.370733    1.568121   -0.419995
H       -0.786251   -1.547063   -0.592424
H       -2.864193   -1.438508   -0.835571
C       -3.129173   -0.591719    1.182337
H       -2.871069    0.315947    1.735103
H       -4.222258   -0.704087    1.199113
H       -2.717470   -1.463428    1.701058

25
Ni-F-t_044, G=-599.215361 a.u., freq(imag)=i55.26
C        2.003755    1.654958   -0.053245
H        2.591660    2.561699   -0.084384
C        2.401579    0.394315   -0.043479
H        3.460662    0.147444   -0.069435
N        1.450741   -0.705192    0.004774
C        1.701325   -1.505674    1.250773
H        1.011530   -2.349908    1.270676
H        2.734168   -1.874735    1.258617
H        1.533869   -0.875799    2.126029
C        1.656361   -1.574342   -1.202083
H        0.966709   -2.417283   -1.149553
H        1.457586   -0.994239   -2.104751
H        2.688365   -1.945362   -1.226346
F        0.646509    1.912379   -0.017294
Ni      -0.371347    0.070656    0.023609
C       -2.141114    1.147867    0.247899
C       -2.652049    0.088748   -0.459558
H       -1.820894    2.049776   -0.270777
H       -2.309844    1.229974    1.321173
H       -0.904623   -1.264850    0.067576
H       -2.591278    0.123542   -1.548142
C       -3.497874   -1.007727    0.114777
H       -3.410889   -1.073870    1.202187
H       -4.544275   -0.778451   -0.132011
H       -3.270689   -1.980247   -0.330192

25
Ni-F-t_045, G=-574.837147 a.u., freq(imag)=i148.86
C        1.658009    1.711982    0.427186
H        2.205033    2.628205    0.678026
C        2.308165    0.533131    0.328159
H        3.372395    0.371416    0.474181
O        0.365167    1.839279    0.235813
N        1.477168   -0.623921   -0.013737
C        1.544465   -1.647025    1.061264
H        1.184835   -1.206211    1.992618
H        0.922154   -2.506746    0.798452
H        2.583054   -1.980829    1.203790
C        1.922992   -1.222168   -1.298851
H        1.837578   -0.471933   -2.086780
H        2.972852   -1.542300   -1.224280
H        1.299097   -2.085252   -1.546166
Ni      -0.356132    0.140378   -0.178034
C       -2.145518    1.065830   -0.360406
C       -2.494096   -0.275033   -0.442742
H       -2.021240    1.667588   -1.256595
H       -2.236145    1.610087    0.575669
H       -0.894396   -1.220375   -0.506293
H       -2.671681   -0.697349   -1.429569
C       -3.119976   -1.031096    0.706705
H       -2.803383   -0.623642    1.671447
H       -4.212689   -0.937914    0.641855
H       -2.871535   -2.095852    0.680353

29
Ni-F-t_046, G=-614.486314 a.u., freq(imag)=i51.99
C        1.524556    1.537120    0.737041
H        1.945824    2.434438    1.178471
C        2.171971    0.383542    0.624777
H        3.187201    0.258724    0.992307
O        0.215213    1.630909    0.303463
N        1.532555   -0.765664    0.004730
C        1.611384   -1.930419    0.944104
H        1.072301   -1.691623    1.862474
H        1.160011   -2.802734    0.470456
H        2.659804   -2.146545    1.185568
C       -0.185284    2.972610   -0.082703
H        0.012148    3.655904    0.747501
H        0.363330    3.281832   -0.976298
H       -1.252524    2.942797   -0.286287
C        2.251351   -1.101744   -1.268035
H        1.789467   -1.982932   -1.715287
H        2.176881   -0.259975   -1.958443
H        3.308649   -1.306650   -1.059080
Ni      -0.353011   -0.259344   -0.354642
C       -2.284431    0.326777   -0.883821
C       -2.533999   -0.859729   -0.236006
H       -2.245247    0.368436   -1.970608
H       -2.437317    1.263950   -0.355585
H       -0.521489   -1.612182   -0.837611
H       -2.639032   -1.762700   -0.832635
C       -2.902321   -0.987749    1.211733
H       -2.722873   -0.066867    1.774030
H       -3.973049   -1.226915    1.276808
H       -2.368732   -1.815382    1.690841

33
Ni-F-t_047, G=-920.541143 a.u., freq(imag)=i49.18
C        1.688992    1.721622   -0.206525
H        2.157606    2.700574   -0.323254
C        2.397468    0.592727   -0.190052
H        3.480409    0.621882   -0.294338
N        0.234877    1.759204   -0.064080
P        1.468774   -0.954940    0.009086
C       -0.069084    2.574390    1.152507
H        0.387320    3.570504    1.079648
H       -1.148557    2.691998    1.253891
H        0.322485    2.064415    2.034867
C       -0.315633    2.439543   -1.275264
H       -1.397165    2.546884   -1.175075
H        0.123107    3.438768   -1.398487
H       -0.092413    1.839193   -2.159698
C        2.155312   -1.797768    1.491447
H        1.652823   -2.761044    1.620465
H        3.231285   -1.966780    1.379543
H        1.977061   -1.191067    2.383325
C        1.938767   -2.031012   -1.405191
H        1.436979   -2.997719   -1.301807
H        1.621314   -1.573111   -2.345881
H        3.021776   -2.190460   -1.429564
Ni      -0.551818   -0.194593    0.106860
C       -2.601415    0.398269    0.510001
C       -2.821519   -0.595415   -0.401155
H       -2.582166    1.434640    0.191810
H       -2.725814    0.212441    1.576110
H       -0.763742   -1.638628    0.226810
H       -2.812445   -0.326475   -1.459209
C       -3.321177   -1.976007   -0.088506
H       -3.204719   -2.226786    0.968890
H       -4.391969   -2.009810   -0.334425
H       -2.828274   -2.739239   -0.696990

25
Ni-F-t_048, G=-897.815817 a.u., freq(imag)=i46.39
C        1.732269    1.692406    0.472516
H        2.338495    2.551518    0.754897
C        2.296950    0.482035    0.424352
H        3.344832    0.286063    0.649095
N        1.510562   -0.690380    0.034520
C        1.583662   -1.697061    1.130620
H        1.046068   -2.599700    0.835226
H        2.633027   -1.946666    1.346142
H        1.126536   -1.276048    2.027939
C        2.100145   -1.265121   -1.209228
H        1.558240   -2.170136   -1.488809
H        2.018650   -0.528216   -2.010200
H        3.160963   -1.505355   -1.047345
S        0.047637    1.979202    0.094001
Ni      -0.404223   -0.218167   -0.321581
C       -2.292914    0.440122   -0.969943
C       -2.532432   -0.685247   -0.211551
H       -2.221534    0.372553   -2.052835
H       -2.439374    1.431662   -0.555238
H       -0.601572   -1.673404   -0.608083
H       -2.688239   -1.631879   -0.719166
C       -2.920052   -0.649015    1.243168
H       -2.664500    0.308924    1.704929
H       -4.004853   -0.803310    1.336238
H       -2.430390   -1.450601    1.806208

29
Ni-F-t_049, G=-937.472011 a.u., freq(imag)=i37.77
C       -1.850424    1.279864   -0.811904
H       -2.499226    2.042899   -1.231823
C       -2.298163    0.060196   -0.527311
H       -3.336719   -0.217114   -0.709535
N       -1.465913   -0.992519    0.039231
C       -1.486115   -2.162040   -0.903271
H       -0.920069   -2.981769   -0.460831
H       -2.519530   -2.484407   -1.083022
H       -1.029782   -1.870057   -1.850766
C       -2.077672   -1.403303    1.348217
H       -1.508803   -2.238672    1.756798
H       -2.041052   -0.563037    2.043702
H       -3.121770   -1.705938    1.198624
S       -0.126150    1.674033   -0.625426
C       -0.180481    2.989614    0.659619
H       -0.630613    2.618330    1.581094
H        0.851203    3.299730    0.839822
H       -0.743301    3.840057    0.269022
Ni       0.422149   -0.396270    0.338845
C        2.318414    0.288951    0.952624
C        2.619642   -0.842947    0.230898
H        2.235478    0.244332    2.036743
H        2.466264    1.270810    0.510902
H        0.637204   -1.724914    0.906685
H        2.745293   -1.779331    0.768381
C        3.024159   -0.855387   -1.213022
H        2.822073    0.095481   -1.714255
H        4.104122   -1.051536   -1.269949
H        2.532681   -1.665871   -1.762157

21
Ni-F-t_050, G=-821.346913 a.u., freq(imag)=i34.30
C        1.231121    2.054328    0.297226
H        1.475664    3.104347    0.500622
C        2.283196    1.048607    0.345500
H        3.309872    1.325770    0.566137
O        0.046429    1.767098    0.033006
P        1.681144   -0.490104    0.036012
C        2.933550   -1.812813    0.064849
H        3.923957   -1.413333    0.295917
H        2.647662   -2.560604    0.813279
H        2.949213   -2.307766   -0.913146
Ni      -0.433581   -0.163102   -0.323336
C       -2.368081    0.415671   -0.931073
C       -2.699497   -0.656744   -0.142458
H       -2.281608    0.298524   -2.010688
H       -2.403562    1.430149   -0.540824
H       -0.610415   -1.593420   -0.544362
H       -2.836985   -1.625093   -0.619798
C       -3.060986   -0.576281    1.309114
H       -2.842721    0.404589    1.740824
H       -4.139141   -0.763997    1.409841
H       -2.556085   -1.354155    1.892413

17
Ni-F-t_051, G=-838.285367 a.u., freq(imag)=i37.67
C        1.852036    1.527266    0.189950
H        2.367401    2.485834    0.325124
C        2.596364    0.257738    0.355322
H        3.657330    0.271317    0.601069
O        0.652329    1.504337   -0.096377
S        1.787151   -1.157476    0.167101
Ni      -0.218711   -0.310535   -0.312227
C       -1.991056    0.515558   -1.044202
C       -2.532129   -0.289160   -0.069335
H       -1.959752    0.174592   -2.078566
H       -1.822513    1.574833   -0.860954
H       -0.697073   -1.675927   -0.429504
H       -2.873230   -1.283076   -0.353528
C       -2.842230    0.140904    1.329185
H       -2.425760    1.122616    1.571234
H       -3.935040    0.194020    1.437737
H       -2.498404   -0.598133    2.061615

17
Ni-F-t_052, G=-900.525239 a.u., freq(imag)=i82.64
C        2.639201    0.209419    0.359816
H        3.687647    0.031297    0.537148
C        1.921359    1.349878    0.402609
H        2.457618    2.270847    0.660475
O        0.640989    1.472947    0.167531
Cl       1.693128   -1.251318   -0.073789
Ni      -0.273487   -0.118286   -0.300444
C       -1.902581    1.023164   -0.655096
C       -2.446830   -0.191008   -0.263300
H       -1.849078    1.287648   -1.708716
H       -1.747820    1.826459    0.058368
H       -0.931295   -1.398690   -0.662915
H       -2.858507   -0.841669   -1.030697
C       -2.877276   -0.498513    1.148228
H       -2.391939    0.161788    1.872633
H       -3.964344   -0.358418    1.229037
H       -2.658984   -1.536051    1.417732

17
Ni-F-t_053, G=-540.148707 a.u., freq(imag)=i97.19
C        2.602034   -0.391449    0.296659
H        3.543085   -0.903976    0.399451
C        2.185495    0.868327    0.485772
H        2.901073    1.616216    0.840410
O        0.948794    1.268456    0.269698
F        1.565303   -1.261874   -0.175551
Ni      -0.098897   -0.181984   -0.341169
C       -1.623589    1.102053   -0.580096
C       -2.246503   -0.098005   -0.255573
H       -1.583806    1.436666   -1.614280
H       -1.396421    1.841685    0.181248
H       -0.845004   -1.367547   -0.833047
H       -2.733618   -0.656073   -1.050721
C       -2.658780   -0.473565    1.144944
H       -2.102282    0.092811    1.897199
H       -3.728783   -0.257238    1.272932
H       -2.515157   -1.541934    1.331668

21
Ni-F-t_054, G=-555.410343 a.u., freq(imag)=i68.14
C        1.845063    1.464271    0.465617
H        2.426913    2.331916    0.790555
C        2.464526    0.310393    0.160533
H        3.521173    0.083175    0.113596
O        0.536864    1.616727    0.383602
O        1.588957   -0.698431   -0.346039
C        1.887720   -2.020010    0.125961
H        2.923992   -2.264054   -0.135046
H        1.758399   -2.082550    1.212420
H        1.206687   -2.702628   -0.381886
Ni      -0.231477    0.032467   -0.304344
C       -1.966655    1.078627   -0.408010
C       -2.399632   -0.234535   -0.333710
H       -1.917569    1.591905   -1.365390
H       -1.893966    1.699072    0.479482
H       -0.784652   -1.258697   -0.813388
H       -2.727174   -0.721155   -1.248747
C       -2.847713   -0.891591    0.947978
H       -2.422950   -0.394999    1.825222
H       -3.942835   -0.830378    1.017316
H       -2.573090   -1.949974    0.976789

25
Ni-F-t_055, G=-861.480916 a.u., freq(imag)=i52.01
C        1.309340    2.120331   -0.078443
H        1.621459    3.173074   -0.126296
C        2.260108    1.131648   -0.061272
H        3.325244    1.339936   -0.090601
O        0.022556    1.931952   -0.042974
C        2.149775   -1.412024    1.475819
H        1.860753   -0.880831    2.386713
H        1.715206   -2.416244    1.500559
H        3.242286   -1.493258    1.444867
C        2.117963   -1.512839   -1.403902
H        1.806336   -1.048085   -2.343209
H        3.211126   -1.590801   -1.393106
H        1.685433   -2.516647   -1.346585
P        1.522943   -0.481152    0.008210
Ni      -0.574088    0.091195    0.024597
C       -2.544081    0.954583    0.309032
C       -2.800138   -0.152359   -0.443920
H       -2.281132    1.905856   -0.138598
H       -2.726406    0.949207    1.382775
H       -0.804571   -1.374357    0.061453
H       -2.703832   -0.071540   -1.527566
C       -3.476929   -1.399384    0.062622
H       -3.397415   -1.485048    1.150397
H       -4.543947   -1.360547   -0.199805
H       -3.056903   -2.302235   -0.388677

21
Ni-F-t_056, G=-878.417528 a.u., freq(imag)=i40.53
C        2.509284    0.574971    0.121805
H        3.592328    0.567010    0.107832
C        1.743735    1.628386    0.524004
H        2.241417    2.518883    0.930030
O        0.444765    1.691867    0.466635
S        1.622453   -0.769696   -0.607929
C        1.666172   -2.088140    0.683963
H        1.294116   -1.700832    1.633776
H        1.040430   -2.914947    0.337793
H        2.697965   -2.430196    0.796287
Ni      -0.395691    0.161369   -0.287622
C       -2.159757    1.154737   -0.040772
C       -2.590174   -0.118857   -0.362259
H       -2.088074    1.930245   -0.798945
H       -2.100582    1.482961    0.993331
H       -0.976383   -1.078351   -0.875958
H       -2.880212   -0.319184   -1.391269
C       -3.093093   -1.106215    0.663149
H       -2.668696   -0.908231    1.651995
H       -4.185441   -1.016857    0.739037
H       -2.861906   -2.137935    0.383965

21
Ni-F-t_057, G=-940.157002 a.u., freq(imag)=i67.69
C       -2.288465   -1.178323    0.388115
H       -3.058835   -1.900389    0.617968
C       -2.448147    0.139697    0.379018
H       -3.400642    0.608352    0.603055
O       -1.404036    0.997714    0.108640
C       -1.790333    2.390385   -0.134586
H       -2.439239    2.718672    0.680009
H       -0.868047    2.964365   -0.140411
H       -2.298031    2.457281   -1.098962
Cl      -0.716817   -1.871441    0.012985
Ni       0.382469    0.230728   -0.298954
C        2.131135   -0.655952   -0.887091
C        2.615328    0.416939   -0.155490
H        2.099419   -0.608528   -1.974180
H        2.104974   -1.647284   -0.438052
H        0.924170    1.551276   -0.535978
H        2.935406    1.303328   -0.699711
C        3.000592    0.362602    1.291764
H        2.609282   -0.523128    1.799563
H        4.098113    0.334954    1.348409
H        2.681813    1.261421    1.828749

21
Ni-F-t_058, G=-579.789418 a.u., freq(imag)=i59.46
C        2.067243    1.496199    0.360003
H        2.629590    2.396842    0.552339
C        2.452685    0.228928    0.387943
H        3.463689   -0.086510    0.617421
O        1.516161   -0.761005    0.158094
C        2.044836   -2.066457   -0.232098
H        2.811278   -2.359430    0.488827
H        1.203805   -2.754278   -0.192237
H        2.454218   -2.005854   -1.242821
F        0.732208    1.737530    0.054090
Ni      -0.280411   -0.045101   -0.229971
C       -1.986744    0.919023   -0.682058
C       -2.532726   -0.300630   -0.306563
H       -1.877561    1.166965   -1.737146
H       -1.978663    1.750969    0.022426
H       -0.882089   -1.350664   -0.433867
H       -2.797886   -1.003603   -1.094700
C       -3.073221   -0.606870    1.058355
H       -2.708210    0.087973    1.819343
H       -4.167640   -0.517658    1.010126
H       -2.850625   -1.632818    1.364428

29
Ni-F-t_059, G=-901.129474 a.u., freq(imag)=i44.76
C        1.100001    2.098428    0.423109
H        1.241714    3.152983    0.641582
C        2.085653    1.197057    0.406281
H        3.100521    1.514171    0.629587
O       -0.210024    1.739486    0.175756
C        2.227159   -1.554455    1.415770
H        1.699592   -1.272079    2.330687
H        2.014387   -2.605211    1.197205
H        3.304325   -1.431903    1.569018
C       -1.175494    2.821105    0.091800
H       -0.764183    3.718817    0.556918
H       -1.408965    3.012706   -0.957768
H       -2.065186    2.509579    0.637798
C        2.678372   -1.021169   -1.420363
H        2.475247   -2.069653   -1.658031
H        2.426975   -0.410157   -2.291384
H        3.743020   -0.904388   -1.193357
P        1.650860   -0.513483    0.015476
Ni      -0.495768   -0.294238   -0.308973
C       -2.527134   -0.101845   -0.965162
C       -2.594727   -1.279730   -0.274652
H       -2.376819   -0.097362   -2.043420
H       -2.884582    0.818709   -0.512399
H       -0.312385   -1.706844   -0.597042
H       -2.450981   -2.208741   -0.821851
C       -3.035284   -1.420554    1.152023
H       -3.119596   -0.455471    1.660598
H       -4.020077   -1.906674    1.173621
H       -2.355467   -2.066471    1.718464

21
Ni-F-t_060, G=-878.394419 a.u., freq(imag)=i62.24
C        2.108594    1.318160    0.357714
H        2.859859    2.068959    0.588092
C        2.489478    0.051653    0.188875
H        3.496679   -0.346028    0.241735
O        1.513366   -0.893125   -0.189658
C        1.842384   -2.251335    0.148844
H        1.828200   -2.386616    1.235779
H        1.094508   -2.883603   -0.324091
H        2.837921   -2.487120   -0.243311
S        0.440835    1.840534    0.188573
Ni      -0.334632   -0.226248   -0.367038
C       -2.122558    0.679639   -0.829303
C       -2.456852   -0.494643   -0.170437
H       -2.137169    0.723602   -1.915678
H       -2.144823    1.630485   -0.307345
H       -0.759088   -1.609158   -0.744076
H       -2.783234   -1.344095   -0.762380
C       -2.773261   -0.564846    1.300724
H       -2.363033    0.291247    1.843536
H       -3.864570   -0.574490    1.436316
H       -2.382553   -1.483561    1.750077

25
Ni-F-t_061, G=-918.048862 a.u., freq(imag)=i30.99
C        2.087871    1.286486   -0.106233
H        2.800903    2.102244   -0.149490
C        2.474818    0.050894    0.207042
H        3.500857   -0.220095    0.435617
O        1.571102   -0.990912    0.275110
C        2.154678   -2.318101    0.473890
H        2.877303   -2.263190    1.290898
H        1.331312   -2.975701    0.737324
H        2.630122   -2.643318   -0.453959
S        0.406334    1.610047   -0.579935
C       -0.176745    2.669393    0.808704
H        0.429688    3.577213    0.832250
H       -1.211443    2.941707    0.587727
H       -0.112664    2.139515    1.759764
Ni      -0.305919   -0.646100   -0.272631
C       -2.138071   -0.356292   -1.195722
C       -2.486541   -0.905885    0.022582
H       -2.045867   -0.987752   -2.077115
H       -2.241973    0.711035   -1.372987
H       -0.557039   -2.080142   -0.205779
H       -2.637314   -1.981327    0.075259
C       -2.926919   -0.130653    1.227155
H       -2.730755    0.940851    1.135103
H       -4.010487   -0.269415    1.348778
H       -2.461623   -0.509335    2.143838

21
Ni-F-t_062, G=-1144.310249 a.u., freq(imag)=i65.32
C        2.241020   -1.516447    0.213403
H        3.009289   -2.277419    0.353877
C        2.652928   -0.145007    0.180817
H        3.705180    0.109028    0.286522
S        0.672131   -2.051133    0.050340
P        1.415837    0.987395   -0.025655
C        2.020918    2.705768   -0.069393
H        3.108387    2.743730    0.030742
H        1.718199    3.166951   -1.016558
H        1.552088    3.272899    0.742882
Ni      -0.507309    0.033143   -0.153824
C       -2.391989   -0.926755   -0.537605
C       -2.789701   -0.085722    0.469194
H       -2.133360   -1.959329   -0.322618
H       -2.585490   -0.671696   -1.579719
H       -1.001770    1.409703   -0.252050
H       -2.671291   -0.437148    1.496517
C       -3.577803    1.177598    0.298927
H       -3.576816    1.533866   -0.734187
H       -4.615839    0.958101    0.587228
H       -3.227814    1.973889    0.961747

25
Ni-F-t_063, G=-1246.226500 a.u., freq(imag)=i29.21
C        1.591818    2.062670    0.449006
H        1.971102    3.052279    0.676523
C        2.284387    0.929185    0.417352
H        3.349780    0.975661    0.641152
P        1.495425   -0.667681    0.010286
C        1.906139   -1.779402    1.414214
H        1.518724   -2.779936    1.200053
H        2.989601   -1.838440    1.559209
H        1.438225   -1.412087    2.331577
C        2.435414   -1.319827   -1.427258
H        2.059604   -2.317159   -1.674452
H        2.291414   -0.668630   -2.293672
H        3.503466   -1.385411   -1.196579
Cl      -0.147806    2.107861    0.098507
Ni      -0.618593   -0.201250   -0.329058
C       -2.612842    0.268468   -0.975273
C       -2.827128   -0.850216   -0.217363
H       -2.482094    0.194028   -2.053391
H       -2.818743    1.257759   -0.570592
H       -0.608046   -1.630847   -0.581054
H       -2.827739   -1.817554   -0.715828
C       -3.251100   -0.847686    1.221232
H       -3.176507    0.144150    1.676639
H       -4.298397   -1.174147    1.280535
H       -2.668583   -1.562230    1.813149

25
Ni-F-t_064, G=-1184.458691 a.u., freq(imag)=i60.36
C        0.953986    2.271430   -0.122805
H        1.085943    3.352158   -0.189414
C        2.037386    1.464395   -0.064481
H        3.055108    1.851022   -0.076267
P        1.675169   -0.292860    0.036272
C        2.553303   -0.937228    1.526713
H        2.447456   -2.024559    1.580373
H        3.616928   -0.676244    1.493244
H        2.107903   -0.496912    2.423102
C        2.568691   -1.101549   -1.362055
H        2.453342   -2.187446   -1.297168
H        2.138952   -0.759163   -2.307509
H        3.634203   -0.846726   -1.342800
S       -0.715416    1.741242   -0.097210
Ni      -0.480656   -0.535024    0.021624
C       -2.268312   -1.646707   -0.546379
C       -2.692734   -0.778017    0.421530
H       -1.977527   -2.662944   -0.313653
H       -2.417918   -1.412715   -1.599626
H        0.005349   -1.945161    0.153601
H       -2.616693   -1.098301    1.462116
C       -3.550305    0.430939    0.165501
H       -3.470709    0.773099   -0.870509
H       -4.599452    0.162842    0.356996
H       -3.297482    1.265155    0.825178

29
Ni-F-t_065, G=-1224.112040 a.u., freq(imag)=i59.21
C       -0.928846    2.213260   -0.417593
H       -0.980363    3.287544   -0.582103
C       -2.013718    1.444678   -0.287301
H       -3.007743    1.886371   -0.357153
P       -1.817353   -0.345402    0.016839
C       -2.773243   -1.181220   -1.312231
H       -2.776595   -2.259519   -1.128873
H       -3.805488   -0.817029   -1.334095
H       -2.305141   -0.993592   -2.282398
C       -2.751399   -0.675510    1.564767
H       -2.747077   -1.751739    1.761239
H       -2.274020   -0.166167    2.406267
H       -3.786443   -0.330088    1.474723
S        0.727663    1.528848   -0.446621
C        1.465443    2.401150    0.995037
H        2.521764    2.131347    1.027472
H        1.378376    3.478102    0.834035
H        0.968623    2.109252    1.921212
Ni       0.327577   -0.719469    0.042158
C        1.998796   -2.059879    0.623760
C        2.477961   -1.361498   -0.448144
H        1.538554   -3.033353    0.503138
H        2.263922   -1.772930    1.640828
H       -0.305900   -2.022938    0.274481
H        2.271739   -1.754190   -1.445862
C        3.527204   -0.286913   -0.370811
H        3.644807    0.101325    0.645559
H        4.488789   -0.730131   -0.663395
H        3.344517    0.537904   -1.067052

17
Ni-F-t_066, G=-1223.510617 a.u., freq(imag)=i68.79
C        2.623512   -0.701733   -0.005966
H        3.564504   -1.251296   -0.007951
C        2.706090    0.631068   -0.007740
H        3.591990    1.249730   -0.005573
S        1.184643   -1.698741    0.004767
Cl       1.204982    1.582891    0.001198
Ni      -0.405346   -0.169799    0.016579
C       -1.933265    1.303434    0.181664
C       -2.548699    0.264766   -0.469743
H       -1.486792    2.118211   -0.381567
H       -2.102298    1.475285    1.242997
H       -1.169230   -1.390869    0.112450
H       -2.481062    0.227068   -1.556871
C       -3.583277   -0.636392    0.154374
H       -3.487685   -0.668040    1.243352
H       -4.580704   -0.244722   -0.090835
H       -3.524187   -1.657150   -0.232390

21
Ni-F-t_067, G=-1201.393573 a.u., freq(imag)=i71.02
C        2.610866    0.072843   -0.422291
C        2.400250   -1.218153   -0.105673
S        1.222611    1.171031   -0.545349
S        0.868000   -1.968187    0.288267
C        1.440103    2.221561    0.950856
H        2.368403    2.789751    0.856371
H        0.597368    2.915824    0.999637
H        1.466372    1.596928    1.845225
H        3.584471    0.478332   -0.678919
H        3.254444   -1.896047   -0.084602
Ni      -0.526072   -0.274277    0.032353
C       -1.895309    1.352846    0.010988
C       -2.578559    0.293005   -0.539106
H       -1.392193    2.073048   -0.626693
H       -2.083436    1.654523    1.040163
H       -1.419744   -1.338815    0.467449
H       -2.485465    0.129152   -1.613300
C       -3.727746   -0.420613    0.127626
H       -3.682695   -0.329411    1.216529
H       -4.668429    0.033767   -0.215907
H       -3.756483   -1.481754   -0.132950

21
Ni-F-t_068, G=-1263.150117 a.u., freq(imag)=i42.10
C        2.550801    0.308069    0.209845
H        3.605180    0.083049    0.351693
C        2.092834    1.522931    0.492177
H        2.687999    2.347367    0.866397
S        1.565243   -0.967877   -0.549407
C        1.746321   -2.345519    0.657845
H        1.171425   -3.180363    0.252252
H        2.801953   -2.620040    0.710026
H        1.366703   -2.058010    1.638324
Cl       0.399156    1.961589    0.274904
Ni      -0.513480   -0.138881   -0.426743
C       -2.409052    0.700144   -0.733289
C       -2.759260   -0.493394   -0.144817
H       -2.422011    0.806625   -1.816725
H       -2.407814    1.617346   -0.146945
H       -0.901404   -1.473357   -0.836118
H       -3.013909   -1.329300   -0.793436
C       -3.041122   -0.681855    1.314773
H       -2.711095    0.167475    1.919497
H       -4.126655   -0.794403    1.444016
H       -2.585597   -1.600965    1.697753

23
Ni-F-t_069, G=-1078.504816 a.u., freq(imag)=i54.54
C       -1.478168   -0.754346   -0.021361
C       -1.727706    0.608499    0.040407
C       -3.029751    1.072348    0.194802
C       -4.062223    0.134586    0.283878
C       -3.793611   -1.235063    0.219122
C       -2.483557   -1.697991    0.063440
H       -3.230661    2.137249    0.243184
H       -5.082402    0.483461    0.404313
H       -4.604103   -1.952754    0.288967
H       -2.244380   -2.754596    0.009125
F       -0.162401   -1.177706   -0.177430
Cl      -0.365843    1.740028   -0.083037
Ni       1.350376    0.234863   -0.319045
C        2.748229   -1.166575   -0.698695
C        3.547837   -0.237856   -0.049383
H        2.766098   -1.238023   -1.785328
H        2.355744   -2.024530   -0.152540
H        2.300513    1.319059   -0.442403
H        4.150056    0.431602   -0.661517
C        3.865842   -0.253430    1.414476
H        3.194393   -0.900827    1.984954
H        4.890904   -0.632830    1.531400
H        3.852898    0.753872    1.841494

25
Ni-F-t_070, G=-1055.182428 a.u., freq(imag)=i49.47
C        3.755357    1.250300    0.181218
C        4.410308   -0.003855    0.256559
C        3.838183   -1.257204    0.212968
C        2.414650    1.549095    0.049422
C        2.467055   -1.574365    0.083907
C        1.267462    0.699698   -0.050387
C        1.401506   -0.720619   -0.023261
H        4.410944    2.115931    0.234689
H        5.491387    0.033085    0.359845
H        4.506874   -2.110043    0.284347
H        2.170024    2.607281    0.013515
H        2.204788   -2.629348    0.066590
F        0.197598   -1.398694   -0.131527
S       -0.267713    1.438631   -0.209559
Ni      -1.607415   -0.451712   -0.361210
C       -3.316563    0.540674   -0.837876
C       -3.685479   -0.262893    0.235547
H       -3.539184    0.226666   -1.855495
H       -3.103391    1.596277   -0.688251
H       -2.280851   -1.737630   -0.555185
H       -4.196247   -1.198733    0.023545
C       -3.707064    0.184973    1.666691
H       -3.130221    1.099465    1.829664
H       -4.751528    0.379527    1.950150
H       -3.342452   -0.599236    2.338426

23
Ni-F-t_071, G=-1016.756887 a.u., freq(imag)=i42.62
C       -1.550612   -0.718941    0.014415
C       -1.674666    0.666519    0.005029
C       -2.996960    1.151773    0.022318
C       -4.083860    0.278951    0.049002
C       -3.894576   -1.106925    0.059146
C       -2.595836   -1.621972    0.042338
H       -3.155829    2.226027    0.015714
H       -5.091147    0.686031    0.061793
H       -4.743762   -1.782716    0.079248
H       -2.394371   -2.688312    0.048944
F       -0.248316   -1.234616   -0.003370
S       -0.265884    1.743105   -0.016632
Ni       1.270358    0.187303   -0.064820
C        2.575441   -1.471293    0.031738
C        3.410071   -0.490171   -0.426899
H        2.036569   -2.114586   -0.659979
H        2.591386   -1.776610    1.076691
H        2.134758    1.344848   -0.118099
H        3.471690   -0.322575   -1.501358
C        4.454362    0.197394    0.411300
H        4.233745    0.114495    1.479362
H        5.427650   -0.277367    0.223869
H        4.548094    1.256146    0.154897

27
Ni-F-t_072, G=-1056.403184 a.u., freq(imag)=i56.50
C       -1.542392   -0.908430   -0.119563
C       -1.730317    0.428206    0.213091
C       -3.043676    0.878835    0.399281
C       -4.110086   -0.003401    0.221088
C       -3.876743   -1.338127   -0.123150
C       -2.572600   -1.811674   -0.294772
H       -3.224290    1.910109    0.687056
H       -5.125845    0.350678    0.362783
H       -4.710028   -2.021285   -0.251480
H       -2.360558   -2.843767   -0.551912
F       -0.234685   -1.361423   -0.274251
S       -0.314265    1.506881    0.460717
C       -0.311258    2.506355   -1.089596
H       -1.216591    3.115947   -1.106057
H        0.566989    3.153480   -1.036475
H       -0.260785    1.865407   -1.970332
Ni       1.309519   -0.004244    0.140560
C        2.667712   -1.582417    0.079463
C        3.481912   -0.621336   -0.465629
H        2.082377   -2.235347   -0.565633
H        2.795995   -1.895178    1.115318
H        2.220429    1.070197    0.439407
H        3.414909   -0.444646   -1.540186
C        4.619397    0.052676    0.240993
H        4.555680   -0.053846    1.326777
H        5.548770   -0.426773   -0.097702
H        4.695115    1.112444   -0.017685

29
Ni-F-t_073, G=-1111.984218 a.u., freq(imag)=i51.58
C       -4.430191   -0.142853    0.321730
C       -3.817200   -1.361562    0.396195
C       -2.438091   -1.654706    0.185897
C       -3.813243    1.103017    0.005034
C       -1.381423   -0.815504   -0.022691
C       -2.495178    1.427735   -0.159681
C       -1.278021    0.637186   -0.059359
H       -5.504472   -0.115105    0.481505
H       -4.439700   -2.224928    0.613106
H       -2.190784   -2.712515    0.214133
H       -4.504023    1.932938   -0.124570
H       -2.321925    2.464300   -0.421354
N       -0.085753    1.211467   -0.052496
C       -0.012562    2.681013    0.039950
H       -0.718387    3.072434    0.780214
H        0.991315    2.962138    0.347056
H       -0.214315    3.149935   -0.931930
Cl       0.172926   -1.658379   -0.220414
Ni       1.548088    0.223343   -0.294996
C        3.209175   -0.969420   -0.729932
C        3.771266    0.043670    0.014344
H        3.256680   -0.949216   -1.816825
H        2.998995   -1.931415   -0.265779
H        2.258422    1.461631   -0.487549
H        4.240848    0.869426   -0.515449
C        4.032607   -0.019812    1.490912
H        3.499565   -0.843400    1.974469
H        5.109954   -0.169895    1.646038
H        3.769051    0.919655    1.986947

29
Ni-F-t_074, G=-751.627257 a.u., freq(imag)=i59.50
C       -4.378004   -0.339313   -0.005150
C       -3.716925   -1.536333   -0.008142
C       -2.306857   -1.742938   -0.002338
C       -3.805577    0.968831    0.005299
C       -1.313681   -0.820107   -0.000204
C       -2.500016    1.383234    0.008895
C       -1.264736    0.627283    0.001224
H       -5.463689   -0.376169   -0.009214
H       -4.316525   -2.441723   -0.014246
H       -1.962705   -2.774074   -0.000815
H       -4.533279    1.776930    0.011378
H       -2.366393    2.457779    0.018427
N       -0.068989    1.193977   -0.001039
C        0.028391    2.661032    0.004809
H       -0.435870    3.085288    0.903723
H        1.076348    2.945933   -0.004333
H       -0.454101    3.093134   -0.880607
F       -0.040762   -1.373628    0.003636
Ni       1.461464    0.055932    0.006733
C        2.863364   -1.466961    0.205835
C        3.642081   -0.555007   -0.460639
H        2.319002   -2.230893   -0.346983
H        2.994374   -1.631902    1.274619
H        2.349304    1.180850    0.022567
H        3.589650   -0.533420   -1.549611
C        4.747785    0.249001    0.158822
H        4.659760    0.303888    1.246893
H        5.696547   -0.249806   -0.083784
H        4.801430    1.260562   -0.252445

37
Ni-F-t_075, G=-786.297796 a.u., freq(imag)=i62.18
C        3.230219   -1.496352   -0.988328
C        1.942471   -1.645263   -0.379029
C        1.099855   -0.709466    0.152383
C        4.063481   -0.415811   -0.956765
C        1.300688    0.743295    0.140626
C        3.806554    0.834514   -0.315719
C        2.630292    1.327818    0.169255
H        3.607666   -2.393705   -1.471767
H        1.596730   -2.671817   -0.369225
H        5.042050   -0.526936   -1.415644
H        4.663493    1.499128   -0.230885
C        0.325857    2.943763    0.220286
H        0.984391    3.302543   -0.579550
H       -0.661167    3.377465    0.085343
H        0.723807    3.293579    1.182199
H        2.676909    2.324711    0.595017
C       -0.610419   -2.471431    0.454574
H       -0.713921   -2.612436   -0.623390
H        0.094277   -3.208652    0.858218
H       -1.570924   -2.648873    0.936311
C       -0.109587   -0.926516    2.243250
H        0.202820    0.085615    2.499487
H       -1.100304   -1.108505    2.664663
H        0.602477   -1.647246    2.663315
N        0.212323    1.479746    0.198124
N       -0.185369   -1.083926    0.749050
Ni      -1.438936    0.519876    0.168361
C       -3.284062   -0.448831    0.373320
C       -3.451178    0.228539   -0.812015
H       -3.675643   -0.033326    1.299936
H       -3.080184   -1.513821    0.359708
H       -2.090854    1.779738   -0.139381
H       -3.953528    1.191823   -0.793316
C       -3.224324   -0.352704   -2.176577
H       -2.698931   -1.311693   -2.142409
H       -4.199254   -0.513402   -2.657053
H       -2.667460    0.339216   -2.817474

27
Ni-F-t_076, G=-688.340739 a.u., freq(imag)=i39.40
C       -3.581846   -1.376369    0.194426
C       -2.325913   -1.865154    0.014600
C       -1.229794   -0.937342   -0.082890
C       -1.506039    0.542725    0.030204
C       -2.874363    0.983258    0.220727
C       -3.856061    0.050340    0.297742
H       -4.422046   -2.061118    0.264793
H       -2.110857   -2.925033   -0.065572
H       -3.109694    2.036927    0.303654
H       -4.885713    0.362014    0.442384
O       -0.041982   -1.286951   -0.261166
N       -0.423030    1.265014   -0.058191
C       -0.431767    2.721903    0.011830
H        0.198650    3.025685    0.853464
H        0.038056    3.105824   -0.899066
H       -1.428329    3.150552    0.122509
Ni       1.194515    0.259396   -0.317418
C        2.749038   -1.004464   -0.881702
C        3.404090   -0.220025    0.035898
H        2.833162   -0.791589   -1.946434
H        2.349092   -1.975749   -0.601706
H        1.990682    1.479415   -0.324593
H        3.977116    0.630290   -0.326722
C        3.569171   -0.553386    1.488297
H        2.927301   -1.381097    1.802892
H        4.614701   -0.845195    1.659540
H        3.379426    0.317587    2.124425

29
Ni-F-t_077, G=-727.258752 a.u., freq(imag)=i137.92
C       -3.553102   -1.582782    0.169768
C       -2.175263   -1.772405    0.065822
C       -1.116740   -0.847792   -0.021815
C       -4.284946   -0.401205    0.215273
C       -1.230744    0.629207   -0.026669
C       -3.767012    0.899095    0.163763
C       -2.457613    1.345998    0.059683
H       -4.135267   -2.501657    0.222086
H       -1.824116   -2.801292    0.047135
H       -5.364836   -0.492741    0.298536
H       -4.509064    1.695028    0.212949
O        0.083346   -1.309714   -0.107758
N       -0.040684    1.227324   -0.122355
H       -2.356502    2.425627    0.041658
C        0.032121    2.681603   -0.144476
H       -0.516478    3.105076   -0.999568
H       -0.385471    3.125477    0.772174
H        1.074366    2.984090   -0.225534
Ni       1.424516    0.023904   -0.227793
C        2.822643   -1.436178   -0.373859
C        3.593965   -0.293285   -0.222449
H        2.647577   -1.864237   -1.357661
H        2.605904   -2.077462    0.476892
H        2.416281    1.125384   -0.324146
H        4.039463    0.143210   -1.114043
C        4.256889    0.083867    1.082412
H        3.694228   -0.295751    1.940333
H        5.262398   -0.357583    1.112216
H        4.361917    1.167226    1.189016

33
Ni-F-t_078, G=-766.889394 a.u., freq(imag)=i50.61
C       -3.439407   -1.488471    0.640523
C       -2.081914   -1.652878    0.244561
C       -1.144176   -0.723446   -0.116622
C       -4.192296   -0.346096    0.640208
C       -1.236530    0.737348   -0.138913
C       -3.764549    0.949811    0.240425
C       -2.517362    1.405778   -0.096258
H       -3.933261   -2.404654    0.952626
H       -1.742317   -2.682983    0.257599
H       -5.231192   -0.435441    0.944529
H       -4.548297    1.703308    0.209900
O        0.122785   -1.137323   -0.492899
N       -0.100944    1.400855   -0.272094
H       -2.477908    2.454406   -0.364656
C       -0.125915    2.868882   -0.333293
H        0.894448    3.240986   -0.341269
H       -0.622718    3.218047   -1.247723
H       -0.646256    3.294471    0.533284
C        0.301429   -2.477006   -1.016859
H       -0.541572   -2.728064   -1.663863
H        1.217876   -2.452079   -1.601543
H        0.391694   -3.197640   -0.199644
Ni       1.504299    0.375997   -0.329242
C        3.190233   -0.836996   -0.487636
C        3.560945    0.040907    0.504125
H        3.530413   -0.692058   -1.511169
H        2.842343   -1.830866   -0.216152
H        2.265357    1.596976   -0.340123
H        4.161381    0.905360    0.231750
C        3.419486   -0.212470    1.976088
H        2.776288   -1.070319    2.193528
H        4.415632   -0.415638    2.393111
H        3.032367    0.668711    2.498316

37
Ni-F-t_079, G=-1072.919647 a.u., freq(imag)=i99.03
C        3.443605    1.449406    1.018096
C        2.111417    1.603963    0.513876
C        1.248591    0.677272   -0.002060
C        4.275569    0.381046    0.846726
C        1.454967   -0.766643   -0.138451
C        3.986511   -0.823014    0.129706
C        2.792815   -1.311929   -0.315914
H        3.848761    2.317185    1.532498
H        1.741688    2.623898    0.578217
H        5.285497    0.467681    1.238674
H        4.848189   -1.458453   -0.063634
C        0.537590   -2.964575   -0.498383
H        1.112772   -3.461977    0.292520
H       -0.443928   -3.426566   -0.556414
H        1.045898   -3.126148   -1.457208
H        2.842207   -2.269139   -0.822639
C       -0.693061    2.905167   -0.137513
H       -0.694421    3.060792    0.945163
H        0.083606    3.527286   -0.594369
H       -1.659798    3.230332   -0.532439
C       -0.328740    1.139224   -2.395667
H       -0.072468    0.138997   -2.753923
H       -1.299251    1.416561   -2.819592
H        0.426762    1.853793   -2.736720
N        0.377404   -1.528714   -0.214479
P       -0.461019    1.125585   -0.549338
Ni      -1.393219   -0.844954    0.235940
C       -3.501358   -1.239153    0.338890
C       -3.275386   -0.089323    1.062809
H       -3.629810   -2.199827    0.822138
H       -3.834731   -1.181750   -0.697232
H       -1.621962   -2.181654    0.772140
H       -3.073599   -0.202676    2.129501
C       -3.722449    1.280295    0.624249
H       -3.777580    1.370702   -0.465325
H       -4.733660    1.450672    1.019335
H       -3.090984    2.075812    1.026245

27
Ni-F-t_080, G=-1011.301446 a.u., freq(imag)=i17.17
C       -1.387111   -0.915192   -0.061294
C       -1.552696    0.568607    0.058585
C       -2.906508    1.089867    0.185878
C       -3.966335    0.243529    0.197361
C       -3.791847   -1.186999    0.090955
C       -2.551772   -1.742791   -0.036716
H       -3.073413    2.156261    0.250919
H       -4.972956    0.640728    0.282143
H       -4.671380   -1.823526    0.109339
H       -2.421112   -2.816184   -0.122086
N       -0.459285    1.291961    0.039425
C       -0.487989    2.746396    0.202866
H       -1.457070    3.141729    0.504893
H        0.262226    3.014464    0.951078
H       -0.177698    3.204572   -0.742685
S        0.141735   -1.578683   -0.202074
Ni       1.268674    0.474382   -0.264420
C        3.059346   -0.339000   -1.056152
C        3.416874    0.000568    0.224675
H        3.237312    0.349610   -1.878981
H        2.833843   -1.370206   -1.317593
H        1.863595    1.808998   -0.356542
H        3.830039    0.992575    0.396939
C        3.452084   -0.939070    1.390146
H        2.993716   -1.906356    1.166712
H        4.502264   -1.111978    1.665330
H        2.970717   -0.503664    2.273679

29
Ni-F-t_081, G=-1050.221977 a.u., freq(imag)=i52.62
C       -4.402757   -0.243081    0.259347
C       -3.726448   -1.446418    0.318086
C       -2.351958   -1.695863    0.166088
C       -3.822428    1.017966    0.035042
C       -1.258514   -0.849723   -0.023648
C       -2.497143    1.381733   -0.095681
C       -1.277811    0.622928   -0.038724
H       -5.483528   -0.270275    0.373303
H       -4.334126   -2.334532    0.481721
H       -2.079089   -2.747816    0.208322
H       -4.526400    1.844773   -0.046711
H       -2.356294    2.439455   -0.282292
N       -0.091919    1.235607   -0.038727
C       -0.062148    2.697043    0.073102
H       -0.733025    3.054967    0.865629
H        0.951034    3.008888    0.312373
H       -0.351626    3.185976   -0.869234
S        0.290116   -1.604324   -0.214642
Ni       1.536057    0.267834   -0.317889
C        3.176824   -0.948379   -0.795395
C        3.661741    0.021654    0.056337
H        3.282245   -0.843140   -1.872308
H        2.944389   -1.942689   -0.426752
H        2.236628    1.556212   -0.518408
H        4.185730    0.871686   -0.369359
C        3.827437   -0.168245    1.541428
H        3.233531   -1.009149    1.911330
H        4.885310   -0.363335    1.769846
H        3.536441    0.731867    2.092882

33
Ni-F-t_082, G=-1089.870489 a.u., freq(imag)=i46.51
C       -4.398975   -0.143639   -0.405576
C       -3.725566   -1.292829   -0.703210
C       -2.349658   -1.584482   -0.440804
C       -3.867159    1.021384    0.232218
C       -1.327398   -0.759891   -0.057736
C       -2.572542    1.373396    0.482878
C       -1.331004    0.689700    0.146023
H       -5.463771   -0.120012   -0.621625
H       -4.296490   -2.109743   -1.136211
H       -2.073928   -2.625593   -0.591437
H       -4.611568    1.750474    0.544515
H       -2.444390    2.329702    0.977093
N       -0.178522    1.332114    0.106331
C       -0.166728    2.783314    0.361047
H       -0.460921    3.004953    1.395205
H        0.839507    3.161379    0.208762
H       -0.846510    3.312023   -0.317839
S        0.289913   -1.546669    0.122956
C        0.435314   -1.618986    1.957977
H        1.425958   -2.024343    2.176779
H        0.336493   -0.623773    2.394285
H       -0.327883   -2.294418    2.348751
Ni       1.440064    0.416449   -0.417455
C        3.009421   -0.642654   -1.350368
C        3.671612    0.233336   -0.524439
H        2.838528   -0.392971   -2.395658
H        2.895745   -1.687548   -1.074716
H        1.986777    1.705034   -0.810446
H        4.010529    1.179133   -0.938585
C        4.193137   -0.101903    0.842506
H        3.804697   -1.054461    1.215675
H        5.288034   -0.177997    0.793878
H        3.965704    0.689030    1.565602

27
Ni-F-t_083, G=-1073.525437 a.u., freq(imag)=i112.12
C       -1.644030   -0.793958    0.032288
C       -1.488487    0.612143   -0.030707
C       -2.715267    1.324077    0.123514
C       -3.929812    0.668293    0.296576
C       -4.016210   -0.726422    0.334617
C       -2.839980   -1.468320    0.199401
H       -2.701045    2.407041    0.106435
H       -4.831895    1.265496    0.407227
H       -4.968009   -1.229292    0.471155
H       -2.851640   -2.553718    0.227746
N       -0.267752    1.185360   -0.240175
C       -0.252253    2.639551   -0.327963
H       -0.548891    3.124599    0.617737
H        0.751201    2.981211   -0.578858
H       -0.935020    3.007075   -1.110603
Cl      -0.133341   -1.739588   -0.133371
Ni       1.274536    0.099377   -0.256035
C        2.897168   -1.156557   -0.422682
C        3.466478    0.065993   -0.101496
H        2.875513   -1.501803   -1.453943
H        2.768513   -1.913692    0.348176
H        2.089293    1.307255   -0.237647
H        3.892322    0.656111   -0.910502
C        3.958167    0.411541    1.283746
H        3.420559   -0.150392    2.052868
H        5.024306    0.156347    1.355504
H        3.854220    1.478634    1.498461

35
Ni-F-t_084, G=-747.825608 a.u., freq(imag)=i72.10
C        2.874652   -0.999494    0.070876
C        1.577803   -0.505157    0.025856
C        1.291991    0.884616    0.028266
C        2.419127    1.753077    0.034141
C        3.716731    1.249371    0.065563
C        3.966180   -0.124669    0.089752
H        3.049736   -2.072600    0.087903
H        2.271197    2.826242    0.001094
H        4.550642    1.948245    0.065798
H        4.980343   -0.511108    0.113109
C       -0.259287    2.687952    0.174988
H       -1.301647    2.881657    0.441286
H        0.349134    3.127541    0.981410
H       -0.039241    3.263346   -0.743187
C        0.478888   -2.372684   -1.100273
H       -0.413534   -3.000086   -1.095364
H        0.534808   -1.830725   -2.046262
H        1.369379   -3.005736   -0.998756
N       -0.019656    1.266381    0.044892
N        0.395599   -1.389327    0.015259
C        0.280554   -2.106374    1.316233
H       -0.618393   -2.726468    1.310465
H        1.162355   -2.737702    1.488109
H        0.209768   -1.369280    2.118189
Ni      -1.207748   -0.225451   -0.247630
C       -2.746388    0.954704   -0.976561
C       -3.398652   -0.021676   -0.250868
H       -2.655114    0.867995   -2.057041
H       -2.583749    1.937875   -0.556586
H       -1.980416   -1.495837   -0.359904
H       -3.858200   -0.848331   -0.783583
C       -3.850639    0.154677    1.175829
H       -3.324032    0.975858    1.670876
H       -4.927585    0.374982    1.193108
H       -3.695868   -0.758669    1.759113

29
Ni-F-t_085, G=-727.258752 a.u., freq(imag)=i137.91
C       -3.553105   -1.582781    0.169757
C       -2.175266   -1.772404    0.065808
C       -1.116742   -0.847791   -0.021821
C       -4.284947   -0.401203    0.215277
C       -1.230744    0.629207   -0.026671
C       -3.767011    0.899097    0.163782
C       -2.457612    1.346000    0.059700
H       -4.135271   -2.501655    0.222066
H       -1.824120   -2.801291    0.047111
H       -5.364836   -0.492738    0.298543
H       -4.509061    1.695031    0.212985
O        0.083344   -1.309713   -0.107764
N       -0.040685    1.227323   -0.122368
C        0.032119    2.681602   -0.144496
H       -0.385429    3.125478    0.772175
H        1.074361    2.984089   -0.225604
H       -0.516521    3.105074   -0.999561
H       -2.356499    2.425629    0.041692
Ni       1.424516    0.023903   -0.227789
C        2.822633   -1.436187   -0.373824
C        3.593961   -0.293296   -0.222449
H        2.647554   -1.864271   -1.357613
H        2.605904   -2.077449    0.476946
H        2.416280    1.125382   -0.324140
H        4.039451    0.143176   -1.114059
C        4.256908    0.083882    1.082393
H        3.694264   -0.295726    1.940331
H        5.262419   -0.357564    1.112186
H        4.361934    1.167242    1.188979

31
Ni-F-t_086, G=-728.415588 a.u., freq(imag)=i86.08
C       -2.617917   -1.424829    0.294280
C       -1.468350   -0.694481    0.055543
C       -1.443620    0.720470   -0.049595
C       -2.688760    1.369985    0.134067
C       -3.854810    0.641568    0.379579
C       -3.837691   -0.748534    0.460221
H       -2.587863   -2.506936    0.364958
H       -2.738644    2.451153    0.075946
H       -4.791277    1.178722    0.510848
H       -4.745377   -1.311132    0.654618
C       -0.253022    2.767615   -0.452891
H        0.734993    3.113991   -0.757311
H       -0.976126    3.111316   -1.210833
H       -0.514099    3.272496    0.494236
C       -0.148096   -2.673016   -0.390125
H        0.876567   -2.913325   -0.665206
H       -0.436352   -3.250422    0.495319
H       -0.822489   -2.909650   -1.219897
N       -0.249759    1.321558   -0.335586
O       -0.192406   -1.273643   -0.107933
Ni       1.218560    0.164645   -0.278879
C        2.779542   -1.164779   -0.285858
C        3.390554    0.048468   -0.013006
H        2.817678   -1.585324   -1.288874
H        2.562172   -1.851893    0.529577
H        2.076433    1.342777   -0.344058
H        3.895835    0.559398   -0.829941
C        3.811272    0.473420    1.373081
H        3.207045   -0.013703    2.143862
H        4.861188    0.189386    1.529582
H        3.733570    1.556000    1.506584

35
Ni-F-t_087, G=-1034.466805 a.u., freq(imag)=i42.45
C       -3.081309    0.701877   -0.021775
C       -1.734332    0.334554    0.007748
C       -1.316076   -1.035102    0.044141
C       -2.367197   -2.000421    0.024033
C       -3.701267   -1.612855   -0.012963
C       -4.085155   -0.265202   -0.032130
H       -3.351151    1.757121   -0.039796
H       -2.130753   -3.058081    0.015687
H       -4.466849   -2.386150   -0.034864
H       -5.132723    0.017915   -0.063908
C        0.340870   -2.720094    0.370075
H        1.365054   -2.810067    0.740640
H       -0.305948   -3.148844    1.151031
H        0.249676   -3.371506   -0.518506
C       -0.585563    2.713047   -1.295045
H        0.215085    3.458047   -1.261771
H       -0.552511    2.206432   -2.263535
H       -1.552751    3.216946   -1.191931
N        0.018668   -1.328225    0.113054
C       -0.454578    2.477465    1.586910
H        0.361965    3.205511    1.620493
H       -1.413576    3.004668    1.636331
H       -0.370612    1.814019    2.452030
P       -0.338653    1.469448    0.044208
Ni       1.311637    0.107020   -0.190210
C        2.829771   -1.165069   -0.990915
C        3.541950   -0.152081   -0.404289
H        2.589427   -1.136452   -2.051124
H        2.695520   -2.114520   -0.488726
H        2.020436    1.419177   -0.299937
H        3.889953    0.669904   -1.022878
C        4.142744   -0.231835    0.975276
H        3.711138   -1.051483    1.558246
H        5.226125   -0.400296    0.898437
H        3.996630    0.701260    1.529065

29
Ni-F-t_088, G=-1050.221977 a.u., freq(imag)=i52.62
C       -3.822428    1.017966    0.035040
C       -4.402757   -0.243080    0.259347
C       -3.726448   -1.446417    0.318088
C       -2.497143    1.381733   -0.095683
C       -2.351958   -1.695863    0.166090
C       -1.277811    0.622928   -0.038724
C       -1.258514   -0.849724   -0.023647
H       -4.526400    1.844773   -0.046715
H       -5.483528   -0.270274    0.373303
H       -4.334126   -2.334531    0.481723
H       -2.356294    2.439455   -0.282295
H       -2.079090   -2.747816    0.208325
S        0.290116   -1.604325   -0.214642
N       -0.091919    1.235606   -0.038725
C       -0.062148    2.697043    0.073105
H       -0.733028    3.054966    0.865630
H        0.951034    3.008887    0.312378
H       -0.351622    3.185976   -0.869233
Ni       1.536056    0.267834   -0.317888
C        3.176823   -0.948380   -0.795395
C        3.661741    0.021655    0.056336
H        3.282243   -0.843141   -1.872308
H        2.944389   -1.942689   -0.426752
H        2.236627    1.556212   -0.518408
H        4.185730    0.871686   -0.369362
C        3.827439   -0.168244    1.541427
H        3.233533   -1.009148    1.911330
H        4.885312   -0.363334    1.769844
H        3.536443    0.731868    2.092881

31
Ni-F-t_089, G=-1051.406488 a.u., freq(imag)=i52.63
C       -1.583554   -0.712202   -0.160624
C       -1.529335    0.696895    0.047926
C       -2.795553    1.343423    0.151727
C       -3.983854    0.627170    0.062836
C       -4.000606   -0.757645   -0.141168
C       -2.779710   -1.420336   -0.260862
H       -2.840079    2.416981    0.289407
H       -4.924268    1.168351    0.143146
H       -4.936668   -1.301417   -0.219890
H       -2.748215   -2.492833   -0.438509
N       -0.322209    1.330267    0.151892
C       -0.366330    2.759762    0.433718
H       -0.985410    2.974071    1.319204
H        0.640775    3.122132    0.635849
H       -0.776279    3.349824   -0.403674
S       -0.016575   -1.548651   -0.309023
C        0.251829   -2.127917    1.419163
H       -0.497200   -2.885193    1.661036
H        1.249244   -2.573283    1.476564
H        0.174929   -1.285169    2.108294
Ni       1.243371    0.421907   -0.377698
C        2.884179   -0.700288   -1.101628
C        3.431269    0.279399   -0.306333
H        2.819021   -0.574264   -2.179604
H        2.763095   -1.713666   -0.729052
H        1.830742    1.744997   -0.561306
H        3.817456    1.175650   -0.782115
C        3.842747    0.081997    1.128802
H        3.397658   -0.818967    1.562495
H        4.936112   -0.016178    1.187596
H        3.558861    0.940575    1.745907

31
Ni-F-t_090, G=-1113.192299 a.u., freq(imag)=i43.87
C       -1.544466   -0.949041    0.008373
C       -1.579780    0.444280    0.043204
C       -2.831665    1.048205    0.224347
C       -3.984373    0.278277    0.367323
C       -3.911534   -1.115190    0.330146
C       -2.679839   -1.741203    0.147645
H       -2.913277    2.129562    0.253239
H       -4.940720    0.771565    0.507169
H       -4.807208   -1.717586    0.441334
H       -2.598475   -2.822226    0.113522
N       -0.356070    1.255598   -0.117396
C       -0.185186    2.149896    1.078920
H        0.713759    2.750778    0.942763
H       -1.047516    2.813597    1.196888
H       -0.081783    1.534185    1.974317
C       -0.477850    2.090034   -1.363515
H        0.419892    2.698912   -1.470561
H       -0.576226    1.430743   -2.228019
H       -1.355658    2.741936   -1.307122
Cl       0.014749   -1.763906   -0.230355
Ni       1.324723    0.172514   -0.307198
C        3.010477   -0.990504   -0.769770
C        3.554315   -0.050787    0.076241
H        3.083195   -0.870869   -1.849100
H        2.786274   -1.989198   -0.400903
H        2.042470    1.426349   -0.393264
H        4.033192    0.821095   -0.363604
C        3.768818   -0.244664    1.547823
H        3.217928   -1.103210    1.942124
H        4.840533   -0.416068    1.720047
H        3.499612    0.651450    2.116096

31
Ni-F-t_091, G=-752.832085 a.u., freq(imag)=i53.65
C       -1.487724   -0.980084    0.003604
C       -1.572668    0.404934   -0.003788
C       -2.855641    0.964593   -0.031938
C       -3.979902    0.138011   -0.052231
C       -3.843246   -1.252971   -0.044090
C       -2.573801   -1.833770   -0.015065
H       -2.982647    2.042231   -0.037630
H       -4.968263    0.585087   -0.074291
H       -4.721705   -1.889545   -0.059845
H       -2.425580   -2.908092   -0.007212
N       -0.336195    1.203307    0.022625
C       -0.295268    2.044768    1.265833
H        0.632692    2.617080    1.272734
H       -1.147937    2.731572    1.292177
H       -0.329798    1.395275    2.142402
C       -0.263948    2.083596   -1.191176
H        0.664652    2.653704   -1.156452
H       -0.277900    1.462442   -2.088531
H       -1.113609    2.774045   -1.216941
F       -0.208615   -1.529304    0.034273
Ni       1.214899   -0.036535    0.031120
C        2.646363   -1.540359    0.252707
C        3.396690   -0.659104   -0.484316
H        2.090118   -2.334499   -0.241158
H        2.811159   -1.646894    1.324338
H        2.091226    1.105792    0.045506
H        3.304441   -0.692289   -1.570697
C        4.514979    0.183995    0.052475
H        4.471500    0.287852    1.139588
H        5.458433   -0.317107   -0.206382
H        4.541956    1.175267   -0.407869

33
Ni-F-t_092, G=-766.907164 a.u., freq(imag)=i36.54
C       -3.418036   -1.871152    0.113867
C       -2.059154   -1.957018   -0.033446
C       -1.048482   -0.929065   -0.084698
C       -4.238862   -0.719256    0.260758
C       -1.313485    0.496104    0.016985
C       -3.840017    0.593578    0.286882
C       -2.524513    1.121391    0.175381
H       -3.947447   -2.820896    0.118990
H       -1.629395   -2.950571   -0.131554
H       -5.304298   -0.907563    0.362952
H       -4.621966    1.338374    0.407364
O        0.153861   -1.312482   -0.229579
N       -0.085921    1.319671   -0.071784
C        0.105308    2.131984    1.173361
H        0.153182    1.465113    2.036370
H        1.045510    2.676051    1.086408
H       -0.713731    2.847561    1.312034
H       -2.488013    2.206700    0.225902
C       -0.137001    2.218744   -1.271456
H        0.803795    2.765296   -1.332337
H       -0.259908    1.613757   -2.171902
H       -0.966325    2.931924   -1.196439
Ni       1.471678    0.083945   -0.291903
C        2.884349   -1.359198   -0.772966
C        3.650001   -0.480071   -0.043679
H        2.897134   -1.330770   -1.860831
H        2.457008   -2.244548   -0.310351
H        2.388657    1.231258   -0.323037
H        4.251772    0.248983   -0.580361
C        3.937454   -0.613954    1.424398
H        3.259483   -1.316785    1.917204
H        4.963446   -0.987772    1.545200
H        3.889301    0.353080    1.934464

31
Ni-F-t_093, G=-728.447079 a.u., freq(imag)=i123.12
C       -3.701542   -1.332421    0.235199
C       -2.420641   -1.859605    0.115913
C       -1.298305   -1.004619    0.008558
C       -1.539393    0.386663    0.027326
C       -2.825143    0.912400    0.146384
C       -3.919127    0.052321    0.251803
H       -4.549057   -2.009389    0.316667
H       -2.248985   -2.932057    0.102477
H       -2.982344    1.988828    0.157524
H       -4.923359    0.454561    0.345132
O       -0.068293   -1.464422   -0.105454
N       -0.327689    1.223227   -0.090869
C       -0.382549    2.064051   -1.318056
H       -1.240069    2.748861   -1.283223
H        0.540291    2.642076   -1.402076
H       -0.483754    1.413882   -2.189069
C       -0.160831    2.088075    1.108660
H       -1.010282    2.775433    1.216100
H       -0.103121    1.455763    1.996654
H        0.761787    2.664607    1.012496
Ni       1.183827   -0.071420   -0.224693
C        2.598743   -1.509983   -0.408552
C        3.363367   -0.363409   -0.252483
H        2.403742   -1.921729   -1.395006
H        2.388285   -2.161206    0.435147
H        2.158986    1.063707   -0.319002
H        3.789975    0.092644   -1.143351
C        4.038167    0.002668    1.049017
H        3.488741   -0.392456    1.908601
H        5.046537   -0.433035    1.062024
H        4.139164    1.085209    1.167418

35
Ni-F-t_094, G=-768.095402 a.u., freq(imag)=i47.66
C        2.483326    1.723988   -0.053188
C        1.394888    0.858194    0.022181
C        1.570745   -0.529809    0.029017
C        2.866740   -1.046704   -0.014628
C        3.966456   -0.189925   -0.083916
C        3.772612    1.189675   -0.107575
H        2.342592    2.797783   -0.081353
H        3.030134   -2.118613    0.006923
H        4.968391   -0.604232   -0.122488
H        4.622534    1.861510   -0.171161
C        0.244904   -1.932312    1.507202
H       -0.661285   -2.537282    1.568219
H        1.116821   -2.550217    1.751578
H        0.182771   -1.107038    2.219058
C       -0.153302    2.662637    0.506423
H       -1.196365    2.728981    0.808227
H        0.488476    2.893937    1.359803
H        0.044627    3.348847   -0.321335
N        0.371912   -1.382254    0.118040
C        0.442658   -2.512148   -0.864555
H        1.304495   -3.155189   -0.660512
H       -0.467831   -3.104779   -0.783056
H        0.523078   -2.106867   -1.874494
O        0.072289    1.297206    0.090450
Ni      -1.207443   -0.238017   -0.271032
C       -2.710347    0.982870   -1.044944
C       -3.482324    0.031717   -0.420272
H       -2.511714    0.917091   -2.113283
H       -2.559520    1.953069   -0.580867
H       -1.974243   -1.458615   -0.434086
H       -3.857117   -0.798385   -1.014207
C       -4.068463    0.164872    0.954137
H       -3.623606    0.986662    1.522696
H       -5.144837    0.360812    0.854444
H       -3.968036   -0.763191    1.525620

39
Ni-F-t_095, G=-1074.151323 a.u., freq(imag)=i177.52
C        1.529841   -0.866534   -0.044752
C        1.711493    0.523301   -0.026922
C        3.007191    1.060249   -0.094778
C        4.115422    0.222960   -0.181742
C        3.930263   -1.161615   -0.204768
C        2.648038   -1.704350   -0.138556
H        3.148937    2.137729   -0.077365
H        5.114785    0.643601   -0.232422
H        4.787022   -1.824776   -0.274740
H        2.534231   -2.783033   -0.161576
N        0.160951   -1.441733    0.015367
P        0.207020    1.545516    0.080812
C       -0.106213   -2.170048   -1.264461
H        0.627550   -2.966832   -1.430799
H       -1.100686   -2.615642   -1.227053
H       -0.056693   -1.464760   -2.096818
C        0.070279   -2.391669    1.166542
H       -0.922514   -2.840406    1.183054
H        0.810690   -3.194565    1.086872
H        0.237765   -1.844909    2.096905
C        0.227396    2.653621   -1.389088
H       -0.638381    3.321353   -1.346502
H        1.141695    3.255339   -1.414548
H        0.165243    2.060233   -2.305358
C        0.412728    2.676651    1.535131
H        1.347594    2.455195    2.056830
H        0.429820    3.720403    1.207078
H       -0.417730    2.542643    2.232027
Ni      -1.316261    0.021005    0.206635
C       -2.950203   -1.268949    0.538843
C       -3.610758   -0.085700    0.289552
H       -2.791794   -1.592131    1.565332
H       -2.900536   -2.032973   -0.233362
H       -2.127555    1.252721    0.276113
H       -3.916156    0.519399    1.140841
C       -4.244853    0.265405   -1.029415
H       -3.819902   -0.310888   -1.856528
H       -5.316405    0.032206   -0.970356
H       -4.157371    1.331412   -1.256682

33
Ni-F-t_096, G=-1089.863190 a.u., freq(imag)=i43.91
C       -3.672370   -1.686865    0.133353
C       -2.318360   -1.859978   -0.033161
C       -1.227627   -0.927114   -0.091744
C       -4.408113   -0.487841    0.295812
C       -1.376438    0.500824    0.018998
C       -3.901632    0.789312    0.317521
C       -2.552384    1.204435    0.189912
H       -4.258809   -2.602314    0.139459
H       -1.995757   -2.892368   -0.140015
H       -5.483421   -0.594239    0.411926
H       -4.617087    1.596768    0.447784
N       -0.130845    1.310399   -0.073707
C        0.045444    2.135606    1.170427
H        0.106588    1.470455    2.034086
H        0.975530    2.694550    1.080006
H       -0.782747    2.838883    1.311669
H       -2.440865    2.283279    0.238576
C       -0.196702    2.200522   -1.285086
H        0.731855    2.766163   -1.347381
H       -0.301411    1.581232   -2.178236
H       -1.040955    2.896456   -1.224175
S        0.314847   -1.626838   -0.314114
Ni       1.572681    0.245484   -0.290006
C        3.254556   -0.866452   -0.886967
C        3.703909   -0.171348    0.213951
H        3.432480   -0.483725   -1.889662
H        2.989569   -1.917014   -0.806993
H        2.317024    1.521847   -0.295860
H        4.236895    0.761593    0.053772
C        3.751085   -0.723755    1.608693
H        3.146761   -1.628475    1.718656
H        4.793637   -0.972195    1.852124
H        3.425802    0.018099    2.345952

31
Ni-F-t_097, G=-1051.421055 a.u., freq(imag)=i45.77
C       -1.431661   -0.990467   -0.020340
C       -1.588208    0.401828    0.045210
C       -2.852144    0.973288    0.226211
C       -3.981205    0.166099    0.351205
C       -3.838667   -1.223843    0.290461
C       -2.583496   -1.792337    0.106003
H       -2.966457    2.052829    0.270515
H       -4.958395    0.618124    0.493318
H       -4.710826   -1.865563    0.386477
H       -2.471207   -2.871438    0.056369
N       -0.385934    1.258745   -0.096626
C       -0.239343    2.126642    1.109867
H        0.645921    2.752146    0.991736
H       -1.122331    2.762958    1.247491
H       -0.119788    1.489800    1.988495
C       -0.523283    2.106835   -1.319647
H        0.361631    2.736103   -1.420000
H       -0.605060    1.454471   -2.191138
H       -1.419484    2.736698   -1.257952
S        0.158591   -1.712807   -0.258594
Ni       1.321843    0.215626   -0.305037
C        2.981225   -0.963803   -0.819604
C        3.445966   -0.055991    0.108593
H        3.103067   -0.777637   -1.883837
H        2.744256   -1.982051   -0.529907
H        2.023023    1.537040   -0.368953
H        3.972630    0.825177   -0.243749
C        3.576865   -0.353733    1.578978
H        2.963136   -1.209710    1.873340
H        4.627356   -0.579471    1.813114
H        3.288724    0.509568    2.187988

35
Ni-F-t_098, G=-1091.077226 a.u., freq(imag)=i69.07
C        1.656488    0.704357   -0.281197
C        1.589342   -0.664802    0.001898
C        2.778991   -1.401567    0.052572
C        4.006062   -0.781827   -0.178523
C        4.064369    0.581823   -0.473247
C        2.887603    1.323244   -0.532257
H        2.760092   -2.463711    0.272503
H        4.916957   -1.370583   -0.135117
H        5.018275    1.062456   -0.665291
H        2.916333    2.380308   -0.778966
N        0.284803   -1.323681    0.238947
C        0.256796   -1.891515    1.629089
H       -0.701978   -2.383916    1.790854
H        1.067084   -2.614517    1.770302
H        0.374408   -1.080681    2.350632
C        0.096217   -2.429452   -0.761522
H       -0.857833   -2.919252   -0.568775
H        0.091876   -2.005168   -1.767419
H        0.903485   -3.165305   -0.687175
S        0.149098    1.667626   -0.368369
C        0.217101    2.618796    1.207642
H        1.074740    3.293236    1.176242
H       -0.700955    3.208285    1.264816
H        0.289006    1.949920    2.066598
Ni      -1.298879   -0.095796    0.054535
C       -2.960707    1.217505    0.096476
C       -3.413989    0.206218   -0.720450
H       -2.559227    2.125927   -0.341462
H       -3.293156    1.274655    1.132041
H       -2.111956   -1.261257    0.366439
H       -3.171663    0.271292   -1.782944
C       -4.468931   -0.800562   -0.359274
H       -4.593998   -0.900429    0.721658
H       -5.418560   -0.445059   -0.784243
H       -4.269552   -1.783464   -0.793643

25
Ni-F-t_099, G=-1092.585317 a.u., freq(imag)=i56.07
C        3.385094    1.757279    0.066716
C        4.280840    0.664339    0.212939
C        3.974942   -0.674791    0.261003
C        2.019220    1.765946   -0.061606
C        2.697631   -1.286480    0.176980
C        1.062704    0.687838   -0.089050
C        1.466842   -0.701948    0.028707
H        3.854743    2.737800    0.053636
H        5.332391    0.925492    0.295773
H        4.804874   -1.365932    0.377763
H        1.535439    2.733843   -0.163635
H        2.700917   -2.371854    0.239519
O       -0.160479    0.995464   -0.221179
Cl       0.088731   -1.827934   -0.034235
Ni      -1.596257   -0.300630   -0.316740
C       -2.946567    1.123761   -0.825863
C       -3.691756    0.338458    0.038893
H       -3.067969    1.016722   -1.902145
H       -2.454749    2.026146   -0.471161
H       -2.583750   -1.376234   -0.397674
H       -4.388409   -0.377834   -0.390405
C       -3.839655    0.592444    1.510496
H       -3.086724    1.287595    1.892328
H       -4.832377    1.030225    1.685691
H       -3.799567   -0.338215    2.085149

25
Ni-F-t_100, G=-732.220168 a.u., freq(imag)=i70.19
C        3.435776    1.506900    0.130681
C        4.230147    0.332702    0.241693
C        3.817376   -0.979890    0.237379
C        2.075856    1.652303   -0.007602
C        2.493422   -1.475216    0.120462
C        1.045431    0.655801   -0.080793
C        1.346393   -0.754201   -0.011004
H        3.995315    2.438767    0.158928
H        5.298882    0.501079    0.341944
H        4.587405   -1.739698    0.333738
H        1.682028    2.662969   -0.076205
H        2.362970   -2.554673    0.136591
O       -0.167587    1.010640   -0.210688
F        0.187650   -1.509513   -0.104697
Ni      -1.526932   -0.372580   -0.342393
C       -2.990487    0.922558   -0.805577
C       -3.634272    0.055876    0.071273
H       -3.142873    0.822783   -1.878596
H       -2.576511    1.863859   -0.451328
H       -2.415125   -1.522547   -0.472787
H       -4.286489   -0.705999   -0.348782
C       -3.759133    0.277212    1.550350
H       -3.052566    1.023750    1.923697
H       -4.777797    0.634039    1.758209
H       -3.632342   -0.655870    2.108215

29
Ni-F-t_101, G=-747.491499 a.u., freq(imag)=i56.76
C       -3.413919   -1.748600    0.121281
C       -4.229663   -0.598954    0.248266
C       -3.824170    0.716091    0.257343
C       -2.049384   -1.843231   -0.019667
C       -2.517174    1.251045    0.144667
C       -1.040891   -0.829682   -0.079869
C       -1.314610    0.601100   -0.000860
H       -3.943342   -2.698228    0.136673
H       -5.296109   -0.779841    0.348973
H       -4.606661    1.462297    0.365063
H       -1.624924   -2.840222   -0.102700
H       -2.479850    2.333884    0.181600
O       -0.129501    1.306077   -0.095411
O        0.170629   -1.199314   -0.211523
C       -0.131836    2.760794   -0.077322
H       -0.719741    3.135993   -0.918429
H       -0.530775    3.114353    0.876526
H        0.909684    3.048733   -0.184168
Ni       1.503994    0.177713   -0.309189
C        2.929633   -1.193136   -0.762865
C        3.653210   -0.294510    0.003825
H        3.000267   -1.167065   -1.848610
H        2.517082   -2.095508   -0.319021
H        2.434744    1.310988   -0.378891
H        4.284673    0.426193   -0.509938
C        3.887058   -0.432663    1.480731
H        3.188969   -1.131982    1.949254
H        4.906859   -0.812834    1.632538
H        3.828744    0.533651    1.990691

27
Ni-F-t_102, G=-974.944313 a.u., freq(imag)=i29.79
C       -3.454117   -1.838982    0.141579
C       -2.127258   -2.115716   -0.023634
C       -1.178879   -1.038942   -0.086676
C       -1.698708    0.351510    0.047443
C       -3.106345    0.575988    0.218724
C       -3.954317   -0.489630    0.263499
H       -4.168098   -2.656720    0.182964
H       -1.752330   -3.129048   -0.117677
H       -3.486058    1.588280    0.312720
H       -5.020606   -0.336139    0.393102
O        0.060847   -1.253050   -0.252312
C       -0.880225    3.212745    0.107840
H       -1.959165    3.340835    0.218921
H       -0.366162    3.655707    0.968423
H       -0.538116    3.737426   -0.791717
P       -0.407009    1.456533   -0.024299
Ni       1.347678    0.247600   -0.314422
C        2.873524   -1.095873   -0.907550
C        3.557917   -0.377218    0.037540
H        2.962729   -0.842625   -1.963166
H        2.398866   -2.041822   -0.659961
H        2.164333    1.461888   -0.320539
H        4.165910    0.462901   -0.291943
C        3.679468   -0.757201    1.482432
H        2.997794   -1.566547    1.758949
H        4.708366   -1.093958    1.670706
H        3.509540    0.103347    2.138843

33
Ni-F-t_103, G=-1053.548417 a.u., freq(imag)=i21.66
C       -3.340624   -2.184134    0.070787
C       -1.978595   -2.154195   -0.059448
C       -1.061975   -1.035359   -0.086899
C       -4.265602   -1.110888    0.220113
C       -1.463979    0.360659    0.034035
C       -3.996062    0.233354    0.270536
C       -2.728690    0.876998    0.186052
H       -3.787195   -3.175598    0.058004
H       -1.466197   -3.107205   -0.163239
H       -5.309765   -1.401259    0.303797
H       -4.846750    0.899103    0.389944
O        0.169622   -1.324784   -0.226444
C       -0.036274    2.500360    1.489208
H        0.063129    1.856272    2.367148
H        0.809265    3.194891    1.473516
H       -0.965395    3.074769    1.563347
H       -2.790964    1.962376    0.255098
C       -0.306264    2.665808   -1.413146
H        0.533912    3.364303   -1.473842
H       -0.373221    2.125738   -2.361509
H       -1.228722    3.232828   -1.251337
P        0.018463    1.482842   -0.042417
Ni       1.580507    0.017705   -0.296205
C        2.949524   -1.531187   -0.836621
C        3.747488   -0.745663   -0.053660
H        2.958627   -1.426103   -1.919937
H        2.438611   -2.399097   -0.428580
H        2.477208    1.182092   -0.320500
H        4.375434   -0.000534   -0.536732
C        3.984087   -0.956993    1.414253
H        3.281802   -1.676362    1.846008
H        5.001926   -1.343610    1.559157
H        3.921955   -0.015262    1.969911

23
Ni-F-t_104, G=-991.890967 a.u., freq(imag)=i35.52
C        1.255358    0.782029   -0.129589
C        1.649364   -0.659661    0.086072
C        3.025164   -0.980572    0.294393
C        3.949085    0.025358    0.296243
C        3.576265    1.416551    0.093367
C        2.286871    1.794182   -0.109471
H        3.312428   -2.015604    0.447759
H        4.997985   -0.206816    0.453646
H        4.364339    2.163554    0.106565
H        1.991174    2.826078   -0.264160
O        0.049969    1.053011   -0.319784
S        0.419454   -1.790589    0.069702
Ni      -1.279780   -0.421227   -0.311028
C       -2.804661    0.863535   -0.962184
C       -3.445307    0.283942    0.104986
H       -2.970104    0.486926   -1.970820
H       -2.317910    1.830924   -0.863060
H       -2.131172   -1.601248   -0.266273
H       -4.082868   -0.577795   -0.082304
C       -3.475669    0.837990    1.495680
H       -2.774032    1.665576    1.632780
H       -4.490161    1.208234    1.700102
H       -3.275682    0.059733    2.240636

25
Ni-F-t_105, G=-1030.836136 a.u., freq(imag)=i55.34
C        3.558762    1.613963   -0.003354
C        4.384691    0.480063    0.003684
C        3.974960   -0.846222    0.010669
C        2.178121    1.699143   -0.005807
C        2.678280   -1.377094    0.011531
C        1.170907    0.689705   -0.006530
C        1.425177   -0.756124    0.004720
H        4.077268    2.571054   -0.006508
H        5.456565    0.661610    0.004529
H        4.769909   -1.589484    0.016270
H        1.750220    2.698740   -0.010117
H        2.631606   -2.464167    0.017626
O       -0.044419    1.089778   -0.018116
S        0.007636   -1.764301    0.007573
Ni      -1.496005   -0.178675   -0.000722
C       -2.786162    1.482453    0.212702
C       -3.568695    0.574731   -0.450540
H       -2.158997    2.188749   -0.320285
H       -2.915649    1.650640    1.280525
H       -2.457376   -1.288101    0.005919
H       -3.506760    0.537637   -1.538060
C       -4.742518   -0.144470    0.163953
H       -4.647665   -0.211158    1.251618
H       -5.660272    0.415430   -0.065748
H       -4.858661   -1.154337   -0.237968

29
Ni-F-t_106, G=-1070.479425 a.u., freq(imag)=i35.19
C       -3.386756   -1.891811    0.362782
C       -4.287001   -0.794625    0.262834
C       -3.984962    0.522658    0.019639
C       -2.022653   -1.920376    0.240020
C       -2.705827    1.105066   -0.189995
C       -1.075560   -0.861635   -0.022336
C       -1.455030    0.534276   -0.183540
H       -3.854151   -2.852891    0.563373
H       -5.338570   -1.036726    0.392663
H       -4.819706    1.216567   -0.028618
H       -1.532727   -2.884110    0.352442
H       -2.730477    2.174854   -0.388931
O        0.145773   -1.200168   -0.107584
S       -0.044573    1.629088   -0.516637
C        0.058004    2.606610    1.042731
H        0.168842    1.951581    1.907375
H        0.939662    3.242177    0.936002
H       -0.833370    3.230025    1.134283
Ni       1.554341    0.091782   -0.421536
C        2.900067   -1.472831   -0.691224
C        3.691713   -0.570600   -0.022120
H        2.947661   -1.549485   -1.775918
H        2.396006   -2.275751   -0.160184
H        2.519382    1.178782   -0.625696
H        4.351195    0.068484   -0.604372
C        3.908206   -0.559916    1.463486
H        3.178261   -1.178596    1.993544
H        4.910598   -0.957354    1.673721
H        3.881632    0.457598    1.866531

23
Ni-F-t_107, G=-1054.134658 a.u., freq(imag)=i67.50
C        1.664179    0.603069    0.077090
C        1.445485   -0.779941   -0.089851
C        2.617966   -1.576271   -0.058162
C        3.872832   -1.008679    0.125184
C        4.032842    0.374758    0.285316
C        2.906034    1.196215    0.260210
H        2.494425   -2.647740   -0.183812
H        4.746875   -1.654960    0.143338
H        5.017292    0.809122    0.427844
H        2.988539    2.272053    0.380486
O        0.259284   -1.322201   -0.265906
Cl       0.182068    1.607216    0.035503
Ni      -1.248116   -0.249469   -0.305008
C       -2.878817    1.009484   -0.392360
C       -3.440184   -0.235379   -0.173538
H       -2.853760    1.437800   -1.391823
H       -2.738482    1.698146    0.438420
H       -1.991783   -1.470000   -0.575129
H       -3.856338   -0.764566   -1.027829
C       -3.884384   -0.729658    1.179761
H       -3.373959   -0.202747    1.991119
H       -4.964369   -0.556388    1.284117
H       -3.706325   -1.802241    1.295318

23
Ni-F-t_108, G=-693.768151 a.u., freq(imag)=i46.03
C        1.534626    0.659037    0.024118
C        1.461659   -0.740214   -0.001590
C        2.707872   -1.402917    0.002031
C        3.898138   -0.676485    0.032553
C        3.904705    0.723232    0.059821
C        2.686934    1.413682    0.056720
H        2.707221   -2.488529   -0.016674
H        4.842523   -1.214772    0.035034
H        4.839485    1.274105    0.082184
H        2.633129    2.497749    0.076784
O        0.299953   -1.378295   -0.018953
F        0.277563    1.293480    0.019202
Ni      -1.149275   -0.250935   -0.066531
C       -2.553139    1.293398    0.036543
C       -3.315605    0.256137   -0.430237
H       -2.065418    1.982158   -0.649210
H       -2.598146    1.593295    1.082234
H       -1.962090   -1.442620   -0.149067
H       -3.366528    0.093948   -1.505933
C       -4.320147   -0.498787    0.399048
H       -4.107414   -0.414018    1.468401
H       -5.316550   -0.074462    0.212462
H       -4.354469   -1.558119    0.131408

27
Ni-F-t_109, G=-709.026703 a.u., freq(imag)=i88.48
C       -2.359023   -1.774376    0.097842
C       -1.258891   -0.903789   -0.013094
C       -1.542402    0.480327    0.023517
C       -2.820362    0.998423    0.159612
C       -3.894959    0.103686    0.269161
C       -3.653913   -1.270888    0.237766
H       -2.168132   -2.843218    0.071157
H       -2.997811    2.068772    0.182187
H       -4.904502    0.488382    0.376569
H       -4.486554   -1.964958    0.322039
O       -0.009239   -1.317353   -0.145225
O       -0.367837    1.252961   -0.095009
C       -0.487595    2.676553   -0.140952
H        0.522299    3.065319   -0.251220
H       -1.104865    2.973794   -0.995683
H       -0.936870    3.044469    0.787918
Ni       1.209084    0.105828   -0.286915
C        2.635512   -1.283120   -0.604484
C        3.358524   -0.197861   -0.128809
H        2.595633   -1.496210   -1.669974
H        2.309521   -2.076267    0.061055
H        2.137153    1.272326   -0.389828
H        3.918979    0.398943   -0.844200
C        3.782311   -0.050079    1.311545
H        3.134206   -0.620677    1.982878
H        4.808020   -0.428798    1.421678
H        3.779976    0.996822    1.628286

31
Ni-F-t_110, G=-1015.086095 a.u., freq(imag)=i47.79
C       -3.666172   -1.760069   -0.024940
C       -2.327376   -2.124050   -0.018368
C       -1.310280   -1.134406   -0.005472
C       -1.727922    0.227621   -0.000190
C       -3.086553    0.577277   -0.006519
C       -4.064434   -0.411327   -0.018749
H       -4.425604   -2.539149   -0.034443
H       -2.026647   -3.167780   -0.022671
H       -3.378799    1.626502   -0.002073
H       -5.117672   -0.147002   -0.023634
O       -0.036353   -1.467253    0.000072
C       -0.458651    2.489722   -1.425502
H       -1.404395    3.041567   -1.390246
H        0.374348    3.199359   -1.420478
H       -0.420705    1.910797   -2.352261
C       -0.454832    2.464051    1.468245
H       -1.400119    3.017226    1.444100
H       -0.416147    1.868363    2.384292
H        0.378835    3.172837    1.475177
P       -0.309971    1.342252    0.011017
Ni       1.299806   -0.096198    0.012734
C        2.682967   -1.746490    0.284828
C        3.410795   -0.863689   -0.455727
H        2.020394   -2.472377   -0.171627
H        2.842387   -1.833171    1.358648
H        2.171230    1.108025    0.004481
H        3.293875   -0.881432   -1.540082
C        4.570996   -0.056476    0.066272
H        4.528885    0.048698    1.154472
H        5.508897   -0.569240   -0.190707
H        4.605820    0.941578   -0.378609

25
Ni-F-t_111, G=-1030.829002 a.u., freq(imag)=i52.21
C        3.757850    1.177197    0.243948
C        4.362518   -0.072504    0.267036
C        3.721794   -1.314781    0.158738
C        2.403560    1.509806    0.114466
C        2.376772   -1.601565    0.007250
C        1.259892    0.713400   -0.024075
C        1.235338   -0.753152   -0.081255
H        4.426770    2.030329    0.339982
H        5.443694   -0.092168    0.379052
H        4.374504   -2.184944    0.197567
H        2.194598    2.577103    0.125634
H        2.105017   -2.652207   -0.058381
O        0.107901   -1.348827   -0.221637
S       -0.282832    1.491283   -0.145593
Ni      -1.520885   -0.424162   -0.360599
C       -3.213653    0.713106   -0.741658
C       -3.611246   -0.280735    0.132073
H       -3.381487    0.607322   -1.810766
H       -2.998550    1.714785   -0.382207
H       -2.164654   -1.739016   -0.568496
H       -4.126023   -1.148093   -0.269506
C       -3.696927   -0.107705    1.625589
H       -3.120269    0.756294    1.968473
H       -4.747333    0.037589    1.916537
H       -3.334761   -0.998758    2.148793

27
Ni-F-t_112, G=-1032.024540 a.u., freq(imag)=i52.93
C       -1.692189    0.428634   -0.196001
C       -1.334190   -0.911285    0.106009
C       -2.402618   -1.797574    0.399930
C       -3.719420   -1.359356    0.374817
C       -4.046525   -0.031049    0.055208
C       -3.021243    0.862277   -0.240287
H       -2.155231   -2.827746    0.639121
H       -4.515386   -2.065379    0.601114
H       -5.082275    0.293423    0.029558
H       -3.245389    1.893088   -0.505578
O       -0.085808   -1.319769    0.112135
S       -0.317619    1.509800   -0.575521
C       -0.148940    2.489745    0.975810
H        0.741730    3.114388    0.873431
H       -1.033044    3.121270    1.088379
H       -0.048376    1.825316    1.835342
Ni       1.252007   -0.066971   -0.336785
C        2.577886   -1.608651   -0.207299
C        3.419732   -0.513098   -0.267888
H        2.343461   -2.184343   -1.098796
H        2.311729   -2.060704    0.744010
H        2.262037    0.979168   -0.673069
H        3.865273   -0.259454   -1.227266
C        4.100675    0.074273    0.944944
H        3.535270   -0.128799    1.859362
H        5.094096   -0.382258    1.052115
H        4.239272    1.155070    0.852039

27
Ni-F-t_113, G=-1093.771048 a.u., freq(imag)=i61.04
C       -3.900090    0.421374    0.596952
C       -2.755181    1.187472    0.361592
C       -1.565869    0.553620    0.003018
C       -1.549942   -0.839323   -0.100868
C       -2.681030   -1.610246    0.130150
C       -3.869638   -0.967281    0.481324
H       -4.819838    0.924941    0.876011
H       -2.801354    2.264512    0.464665
H       -2.631675   -2.689848    0.037385
H       -4.762012   -1.555716    0.665835
O       -0.379949    1.240463   -0.262399
C       -0.473724    2.682321   -0.461964
H        0.492030    2.993302   -0.849978
H       -1.261503    2.889663   -1.188794
H       -0.677289    3.171693    0.493081
Cl      -0.028502   -1.638909   -0.546041
Ni       1.348449    0.279364   -0.309710
C        3.066880   -0.782845   -0.647838
C        3.478661    0.084954    0.350733
H        3.307517   -0.574557   -1.688851
H        2.811299   -1.811048   -0.399031
H        2.086553    1.516438   -0.165958
H        4.028589    0.976994    0.057738
C        3.488502   -0.237433    1.814892
H        2.880989   -1.113699    2.057075
H        4.526704   -0.446463    2.109306
H        3.156122    0.613668    2.417353

27
Ni-F-t_114, G=-733.409589 a.u., freq(imag)=i53.16
C       -3.923790    0.193808    0.300622
C       -2.823122    1.051182    0.179511
C       -1.555726    0.497813    0.018118
C       -1.436417   -0.887675   -0.015907
C       -2.499920   -1.754828    0.099668
C       -3.771195   -1.191942    0.262165
H       -4.910959    0.625984    0.426466
H       -2.966465    2.124376    0.211981
H       -2.338388   -2.826726    0.063465
H       -4.634480   -1.841485    0.357310
O       -0.367189    1.213371   -0.116589
F       -0.142337   -1.387270   -0.181178
C       -0.449049    2.664793   -0.157417
H        0.569639    3.015783   -0.297187
H       -1.077149    2.967070   -0.998486
H       -0.854162    3.030480    0.788868
Ni       1.252558    0.109156   -0.293865
C        2.726605   -1.226905   -0.610860
C        3.488312   -0.189293   -0.093989
H        2.697034   -1.400995   -1.685640
H        2.430097   -2.056568    0.030698
H        2.160004    1.239265   -0.373454
H        4.011665    0.457145   -0.796487
C        3.901830   -0.070303    1.342900
H        3.291022   -0.687712    2.006955
H        4.943682   -0.411564    1.420023
H        3.880205    0.967148    1.688164

35
Ni-F-t_115, G=-1054.717835 a.u., freq(imag)=i93.94
C        2.704516   -1.761076   -0.141171
C        1.579654   -0.951296    0.013523
C        1.679699    0.447362   -0.062280
C        2.938984    1.021942   -0.283618
C        4.072609    0.225611   -0.433974
C        3.946772   -1.161301   -0.364971
H        2.639752   -2.840357   -0.097109
H        3.033230    2.102888   -0.341819
H        5.041689    0.681792   -0.607281
H        4.819989   -1.794732   -0.486678
C        0.107890    2.593306   -1.287593
H       -0.787188    3.220464   -1.218719
H        0.986443    3.246188   -1.286143
H        0.076921    2.042618   -2.231974
C        0.231441   -2.915730    0.537714
H       -0.795076   -3.110950    0.830624
H        0.484532   -3.481739   -0.362094
H        0.914986   -3.154796    1.355469
C        0.377341    2.478089    1.609598
H        1.261484    3.114712    1.503334
H       -0.501162    3.117120    1.746289
H        0.493525    1.852797    2.499219
O        0.302656   -1.488700    0.254672
P        0.143483    1.409106    0.125264
Ni      -1.354512   -0.363113    0.177099
C       -3.047625    0.808676    0.437258
C       -3.355653    0.039782   -0.673256
H       -2.697707    1.827915    0.318462
H       -3.466769    0.551636    1.408952
H       -2.164999   -1.587781    0.223938
H       -3.030320    0.414003   -1.646314
C       -4.390849   -1.048604   -0.722640
H       -4.622612   -1.445629    0.268517
H       -5.306854   -0.607569   -1.141865
H       -4.095698   -1.868979   -1.381434

29
Ni-F-t_116, G=-1070.449820 a.u., freq(imag)=i52.92
C       -3.676584   -1.532607    0.077277
C       -4.357747   -0.351697    0.433393
C       -3.811062    0.908452    0.556841
C       -2.333192   -1.723090   -0.181891
C       -2.480964    1.325072    0.336793
C       -1.224913   -0.826856   -0.188067
C       -1.355824    0.602043   -0.020471
H       -4.288214   -2.429093    0.012957
H       -5.422485   -0.445951    0.627824
H       -4.489798    1.704671    0.850285
H       -2.048960   -2.746425   -0.412463
H       -2.332948    2.387781    0.485872
O       -0.169297    1.283517   -0.226955
C       -0.191521    2.736956   -0.396965
H       -0.974694    3.003787   -1.109301
H       -0.345801    3.219005    0.571038
H        0.786639    2.992021   -0.791464
S        0.315405   -1.535311   -0.435423
Ni       1.600884    0.336077   -0.288730
C        3.313398   -0.712088   -0.743345
C        3.652827   -0.018544    0.407436
H        3.597899   -0.324686   -1.719415
H        3.057522   -1.766935   -0.694178
H        2.345807    1.605630   -0.191224
H        4.212757    0.906813    0.303369
C        3.573367   -0.582875    1.795365
H        2.951794   -1.480907    1.845955
H        4.590064   -0.845384    2.120783
H        3.196861    0.157762    2.508623

27
Ni-F-t_117, G=-1032.004395 a.u., freq(imag)=i67.61
C       -3.978817    0.365154    0.294891
C       -2.828559    1.148799    0.159345
C       -1.592493    0.522928    0.013526
C       -1.459781   -0.875028   -0.005021
C       -2.632682   -1.634710    0.130796
C       -3.877557   -1.025374    0.280311
H       -4.943436    0.850506    0.409701
H       -2.917373    2.228419    0.170545
H       -2.549481   -2.717435    0.116708
H       -4.767953   -1.639367    0.384397
O       -0.392196    1.245666   -0.127857
C       -0.488793    2.681446   -0.147839
H        0.525274    3.049588   -0.270522
H       -1.113856    3.000948   -0.987548
H       -0.913637    3.038502    0.795676
S        0.121300   -1.638405   -0.196669
Ni       1.319639    0.265722   -0.333761
C        2.951267   -0.902578   -0.755871
C        3.411493    0.087825    0.102439
H        3.097841   -0.809910   -1.829230
H        2.735713   -1.898004   -0.381606
H        2.048555    1.561735   -0.483500
H        3.966671    0.919935   -0.319524
C        3.544569   -0.095035    1.591755
H        2.918051   -0.913763    1.956308
H        4.592855   -0.321164    1.835437
H        3.275783    0.818386    2.132046

31
Ni-F-t_118, G=-1071.660916 a.u., freq(imag)=i51.55
C       -4.015199    0.534132   -0.160750
C       -2.857501    1.281829    0.080470
C       -1.625203    0.633855    0.093860
C       -1.545583   -0.747853   -0.136271
C       -2.709086   -1.479035   -0.386794
C       -3.948939   -0.838471   -0.392729
H       -4.973721    1.043322   -0.174521
H       -2.936246    2.349629    0.242070
H       -2.636688   -2.544538   -0.582388
H       -4.851901   -1.407147   -0.588084
O       -0.417244    1.300039    0.330515
C       -0.483041    2.687035    0.764918
H        0.530399    2.958358    1.047114
H       -0.829570    3.317776   -0.057172
H       -1.151640    2.758891    1.625447
S        0.054973   -1.553594   -0.150046
C        0.251359   -2.026656    1.620240
H        1.227243   -2.508851    1.716643
H        0.196453   -1.149878    2.267386
H       -0.531580   -2.742121    1.878733
Ni       1.254668    0.476056   -0.348816
C        2.816340   -0.390689   -1.393780
C        3.471637    0.329993   -0.414201
H        2.686011    0.030093   -2.389128
H        2.692730   -1.466165   -1.300728
H        1.832905    1.806821   -0.512630
H        3.840184    1.321514   -0.664285
C        3.960107   -0.236628    0.885507
H        3.533332   -1.220126    1.101922
H        5.052261   -0.344764    0.827333
H        3.758162    0.439738    1.722933

31
Ni-F-t_119, G=-1399.841054 a.u., freq(imag)=i28.17
C       -4.125627   -0.143115    0.343685
C       -3.052102    0.741048    0.248169
C       -1.741127    0.267996    0.066748
C       -1.568734   -1.116496   -0.012924
C       -2.617874   -2.022841    0.078295
C       -3.908223   -1.520016    0.259086
H       -5.130448    0.242124    0.483923
H       -3.235539    1.809884    0.315251
H       -2.437597   -3.090120    0.010475
H       -4.741700   -2.211447    0.333025
P       -0.296851    1.391514   -0.067567
C       -0.343302    2.456650    1.429171
H        0.464719    3.191534    1.367641
H       -1.299754    2.982580    1.509529
H       -0.194431    1.846179    2.323996
C       -0.655859    2.512430   -1.478890
H        0.145159    3.253174   -1.558730
H       -0.693438    1.937444   -2.408207
H       -1.610516    3.028765   -1.337834
Cl       0.075665   -1.789688   -0.248353
Ni       1.468027    0.122353   -0.303243
C        3.168408   -1.076528   -0.855254
C        3.707985   -0.232447    0.075901
H        3.225467   -0.844635   -1.917144
H        2.898146   -2.096177   -0.587231
H        2.069736    1.443824   -0.349248
H        4.167812    0.690807   -0.270556
C        3.892793   -0.558456    1.528562
H        3.360706   -1.468090    1.822157
H        4.963280   -0.708951    1.724078
H        3.572085    0.269878    2.169873

33
Ni-F-t_120, G=-1376.507533 a.u., freq(imag)=i55.54
C       -3.485544   -2.162536   -0.065177
C       -2.110413   -2.146522   -0.062522
C       -1.177438   -1.053879   -0.025819
C       -4.405282   -1.082322   -0.030891
C       -1.559328    0.336030    0.010616
C       -4.113079    0.259742    0.011835
C       -2.832020    0.872278    0.029462
H       -3.934951   -3.152160   -0.097579
H       -1.635357   -3.123631   -0.092741
H       -5.457563   -1.354837   -0.039809
H       -4.956388    0.945060    0.033518
C       -0.389445    2.564176    1.529480
H       -0.303219    1.948410    2.429094
H        0.391077    3.329820    1.560599
H       -1.368737    3.052769    1.517220
H       -2.881431    1.959264    0.062411
C       -0.405774    2.640249   -1.397774
H        0.376262    3.405088   -1.397630
H       -0.330284    2.071985   -2.329094
H       -1.383830    3.129104   -1.349804
S        0.476161   -1.528785   -0.026178
P       -0.114531    1.523550    0.036201
Ni       1.700433    0.383890   -0.005007
C        3.811955    0.167921   -0.578133
C        3.645982   -0.772004    0.400586
H        4.206223    1.151826   -0.354593
H        3.769582   -0.112910   -1.630000
H        2.191632    1.782160    0.034142
H        3.801854   -0.460565    1.435177
C        3.566542   -2.253821    0.162623
H        3.290897   -2.494120   -0.868584
H        4.560958   -2.681033    0.352178
H        2.873604   -2.753698    0.845807

31
Ni-F-t_121, G=-1338.065479 a.u., freq(imag)=i55.91
C        4.208356    0.109585    0.142325
C        3.071137    0.911356    0.081188
C        1.796115    0.331193    0.023823
C        1.637625   -1.071569    0.024471
C        2.797963   -1.867998    0.086050
C        4.059315   -1.283199    0.144501
H        5.195896    0.559358    0.188132
H        3.178143    1.994596    0.078842
H        2.695997   -2.949188    0.087193
H        4.939749   -1.919555    0.192065
P        0.245080    1.281564   -0.062648
C        0.397390    2.369938   -1.544281
H       -0.469516    3.034467   -1.599590
H        1.314584    2.967056   -1.502650
H        0.419078    1.747852   -2.443366
C        0.294564    2.463540    1.352806
H       -0.573861    3.126568    1.301756
H        0.251449    1.901938    2.290171
H        1.211967    3.061705    1.338954
S        0.033815   -1.827498   -0.054586
Ni      -1.422210   -0.085568   -0.095143
C       -3.010560   -1.515720   -0.469235
C       -3.483683   -0.687465    0.512468
H       -2.510419   -2.447276   -0.230099
H       -3.307655   -1.372317   -1.506708
H       -2.140096    1.224602   -0.163120
H       -3.252391   -0.945680    1.547169
C       -4.564840    0.345242    0.322250
H       -4.651637    0.649082   -0.724817
H       -5.526711   -0.087222    0.634882
H       -4.390238    1.237020    0.930104

35
Ni-F-t_122, G=-1377.724877 a.u., freq(imag)=i60.68
C        4.109715   -0.536588   -0.215767
C        3.187460    0.502031   -0.090732
C        1.811083    0.231665   -0.061561
C        1.379397   -1.101274   -0.161855
C        2.301233   -2.143141   -0.306522
C        3.666633   -1.857091   -0.324932
H        5.172287   -0.315212   -0.236469
H        3.545723    1.525324   -0.016641
H        1.956283   -3.167422   -0.411760
H        4.383142   -2.665212   -0.435131
P        0.541661    1.549522    0.072908
C        0.907418    2.735620   -1.283703
H        0.229715    3.590306   -1.203704
H        1.941667    3.089637   -1.229083
H        0.746649    2.251976   -2.251154
C        0.912719    2.466624    1.623147
H        0.230337    3.317379    1.707101
H        0.764158    1.814587    2.488253
H        1.944901    2.831097    1.625105
S       -0.383887   -1.501144   -0.148372
C       -0.573753   -2.162020    1.559679
H       -0.306011   -1.407186    2.300801
H       -1.619504   -2.452189    1.677867
H        0.059186   -3.044697    1.669513
Ni      -1.400376    0.585363   -0.040236
C       -3.596140    0.671912    0.301001
C       -3.449194   -0.237010   -0.707540
H       -3.791061    1.717536    0.095387
H       -3.747907    0.344987    1.329228
H       -1.694920    2.022348    0.044559
H       -3.407190    0.140494   -1.731205
C       -3.651701   -1.719988   -0.563928
H       -3.626049   -2.040916    0.482191
H       -4.648271   -1.966115   -0.955060
H       -2.934531   -2.305872   -1.146588

25
Ni-F-t_123, G=-1415.544719 a.u., freq(imag)=i42.31
C        3.722190    1.532191    0.098201
C        4.498918    0.357450    0.236735
C        4.045211   -0.942304    0.268341
C        2.358594    1.680156   -0.035572
C        2.710929   -1.399719    0.171534
C        1.288081    0.724426   -0.077397
C        1.540305   -0.685737    0.025516
H        4.284197    2.462770    0.095780
H        5.572077    0.503230    0.326767
H        4.791093   -1.724114    0.380388
H        2.013734    2.706356   -0.127697
H        2.595619   -2.479430    0.220500
S       -0.277800    1.391691   -0.261312
Cl       0.106921   -1.747590   -0.045725
Ni      -1.698594   -0.411667   -0.317977
C       -3.317326    0.724907   -0.881231
C       -3.778381    0.042265    0.232346
H       -3.542818    0.357394   -1.880147
H       -3.005622    1.763400   -0.801247
H       -2.488157   -1.649873   -0.415948
H       -4.360209   -0.862536    0.075173
C       -3.777693    0.587029    1.629380
H       -3.133595    1.463989    1.736998
H       -4.806117    0.877964    1.887036
H       -3.477399   -0.174473    2.356943

29
Ni-F-t_124, G=-1393.439951 a.u., freq(imag)=i30.07
C       -3.677394   -1.725443    0.305392
C       -4.476931   -0.556772    0.285467
C       -4.053036    0.738047    0.091345
C       -2.316198   -1.862624    0.149189
C       -2.732546    1.198831   -0.128518
C       -1.277821   -0.894191   -0.062537
C       -1.527607    0.521275   -0.164062
H       -4.217370   -2.655409    0.465533
H       -5.543491   -0.706379    0.431732
H       -4.817249    1.510540    0.091635
H       -1.946166   -2.882960    0.204675
H       -2.667166    2.271207   -0.299517
S        0.301881   -1.549529   -0.197841
S       -0.082154    1.571805   -0.510501
C       -0.058604    2.691916    0.950435
H        0.031864    2.118964    1.873717
H        0.819060    3.326404    0.813248
H       -0.958518    3.309186    0.956577
Ni       1.674531    0.257180   -0.393476
C        3.334182   -0.963832   -0.851809
C        3.769768   -0.240176    0.233099
H        3.558338   -0.630694   -1.863016
H        3.000336   -1.991858   -0.736991
H        2.436279    1.523868   -0.481237
H        4.335152    0.670207    0.051186
C        3.735081   -0.722873    1.653349
H        3.103812   -1.607118    1.777112
H        4.757663   -0.980723    1.962331
H        3.391594    0.062354    2.335722

23
Ni-F-t_125, G=-1377.117496 a.u., freq(imag)=i68.52
C       -2.954303   -1.394867   -0.006213
C       -1.770212   -0.663562   -0.000085
C       -1.706798    0.733652    0.001596
C       -2.952809    1.398582   -0.005499
C       -4.152820    0.696492   -0.013920
C       -4.163570   -0.702956   -0.014180
H       -2.927270   -2.479772   -0.006024
H       -2.955106    2.484551   -0.003759
H       -5.090486    1.245510   -0.019784
H       -5.100124   -1.251949   -0.020787
S       -0.215336    1.687660    0.016296
Cl      -0.232825   -1.570459    0.011717
Ni       1.369935    0.167856    0.018734
C        2.900338   -1.302742    0.178884
C        3.510195   -0.264358   -0.478466
H        2.454374   -2.120881   -0.380196
H        3.075483   -1.471493    1.239739
H        2.133317    1.389914    0.104531
H        3.437355   -0.229979   -1.565339
C        4.546024    0.640483    0.138162
H        4.454782    0.676021    1.227384
H        5.542988    0.249333   -0.109759
H        4.483639    1.659694   -0.252139

27
Ni-F-t_126, G=-1355.003151 a.u., freq(imag)=i38.31
C        1.620214    0.519350    0.294359
C        1.673635   -0.825502   -0.117122
C        2.936230   -1.453248   -0.101995
C        4.075027   -0.767892    0.307950
C        3.998737    0.566642    0.724881
C        2.762310    1.206770    0.722595
H        3.006814   -2.490959   -0.414809
H        5.033142   -1.281494    0.310723
H        4.887491    1.095148    1.056471
H        2.675656    2.237406    1.057105
S        0.037903    1.362908    0.285778
S        0.251634   -1.745573   -0.642234
C        0.156869    2.298833   -1.294324
H        0.329957    1.608847   -2.121992
H       -0.788202    2.828344   -1.437674
H        0.972836    3.020936   -1.220389
Ni      -1.408064   -0.342825   -0.311599
C       -3.040125    1.001741   -0.205664
C       -3.532101   -0.215745    0.208949
H       -3.190812    1.337468   -1.229308
H       -2.758012    1.756947    0.523617
H       -2.121775   -1.528050   -0.790754
H       -4.081307   -0.820394   -0.507184
C       -3.659378   -0.633044    1.650073
H       -3.051212   -0.007187    2.310354
H       -4.709013   -0.545893    1.965276
H       -3.360869   -1.676800    1.788418

27
Ni-F-t_127, G=-1416.767033 a.u., freq(imag)=i38.29
C       -2.698313   -1.751052   -0.173179
C       -1.604051   -0.894762   -0.127216
C       -1.715940    0.436937    0.280052
C       -2.975479    0.908599    0.673818
C       -4.087122    0.068083    0.625636
C       -3.948508   -1.255194    0.203105
H       -2.578519   -2.780709   -0.492255
H       -3.078231    1.931488    1.023860
H       -5.057970    0.445437    0.929776
H       -4.810736   -1.913612    0.172621
S       -0.304193    1.549748    0.371440
C       -0.538473    2.577525   -1.142293
H       -1.479219    3.122085   -1.043888
H        0.295383    3.282118   -1.169181
H       -0.542495    1.956904   -2.038977
Cl      -0.016633   -1.551851   -0.597078
Ni       1.447888    0.259156   -0.162167
C        3.095274   -0.844219   -0.832836
C        3.653567   -0.140051    0.210460
H        3.212114   -0.497481   -1.857937
H        2.804404   -1.883954   -0.694084
H        2.192151    1.487185    0.033289
H        4.181802    0.783391   -0.017967
C        3.798618   -0.651002    1.612123
H        3.206734   -1.552728    1.792888
H        4.856629   -0.893785    1.783572
H        3.529486    0.113604    2.348223

29
Ni-F-t_128, G=-685.714657 a.u., freq(imag)=i28.18
C        2.959824    1.179665    0.355120
C        0.587875    2.047972    0.144338
C        3.432573   -0.085999    0.258903
C        1.199595   -0.230667   -0.051616
H        4.439050   -0.466373    0.342632
N        2.343903   -0.929850    0.010635
N        1.584137    1.075536    0.161398
C        2.478484   -2.379572   -0.157332
H        3.117792   -2.589969   -1.018436
H        2.920009   -2.812093    0.743980
H        1.487666   -2.798572   -0.322755
H        0.895944    3.079082    0.315937
H        3.462870    2.116823    0.537621
N       -0.608719    1.658946   -0.072511
C       -1.672344    2.660630   -0.103100
H       -2.144321    2.654258   -1.090113
H       -2.431103    2.403868    0.641952
H       -1.297532    3.668959    0.104842
Ni      -0.660194   -0.400167   -0.321985
C       -2.699677   -0.485085   -0.963514
C       -2.689498   -1.400513    0.050828
H       -2.557049   -0.799515   -1.995639
H       -3.097169    0.512567   -0.804262
H       -0.408136   -1.825766   -0.472705
H       -2.502329   -2.443094   -0.193501
C       -3.095491   -1.124551    1.468473
H       -3.240292   -0.057444    1.661778
H       -4.042301   -1.641407    1.675978
H       -2.360963   -1.520370    2.179026

25
Ni-F-t_129, G=-666.305263 a.u., freq(imag)=i25.32
C       -3.035314   -0.899736    0.341241
C       -0.822220   -2.144529    0.186493
C       -3.275745    0.423655    0.218004
C       -1.041100    0.192776   -0.053318
H       -4.201966    0.975186    0.276711
N       -2.049445    1.068413   -0.021762
N       -1.652145   -1.038946    0.172113
C       -1.933084    2.518766   -0.210126
H       -2.523020    2.820782   -1.078990
H       -2.299600    3.031759    0.682432
H       -0.884251    2.759759   -0.373206
O        0.380067   -1.988282   -0.002210
H       -1.280207   -3.121648    0.367923
H       -3.695461   -1.733313    0.526490
Ni       0.818006    0.021314   -0.296270
C        2.807644   -0.519636   -0.764578
C        3.035751    0.680963   -0.152199
H        2.743132   -0.586871   -1.849640
H        2.910227   -1.454697   -0.218239
H        0.892831    1.456776   -0.477086
H        3.111431    1.571606   -0.772646
C        3.382793    0.854946    1.297241
H        3.234588   -0.063433    1.872744
H        4.441168    1.139010    1.373035
H        2.805199    1.665047    1.754709

25
Ni-F-t_130, G=-989.264837 a.u., freq(imag)=i27.71
C        3.085747    0.860390    0.338453
C        0.945109    2.127316    0.136460
C        3.343663   -0.460548    0.255691
C        1.103039   -0.263259   -0.044141
H        4.274436   -1.000945    0.338524
N        2.126935   -1.123675    0.023019
N        1.702029    0.985816    0.152014
C        2.057516   -2.581729   -0.123498
H        2.651773   -2.886170   -0.988824
H        2.451663   -3.053677    0.779981
H        1.017934   -2.866529   -0.269789
H        1.490148    3.054802    0.302276
H        3.732121    1.708178    0.506124
S       -0.676639    2.087097   -0.121281
Ni      -0.769388   -0.296444   -0.317752
C       -2.813893   -0.241691   -0.992260
C       -2.885798   -1.072085    0.091502
H       -2.681293   -0.646118   -1.994063
H       -3.131669    0.795446   -0.921019
H       -0.633183   -1.741383   -0.417244
H       -2.780164   -2.142686   -0.068800
C       -3.276019   -0.647867    1.475969
H       -3.326028    0.439858    1.580888
H       -4.267509   -1.060746    1.707336
H       -2.588057   -1.051303    2.227883

28
Ni-F-t_131, G=-668.498940 a.u., freq(imag)=i54.19
C       -1.703070    0.601060    0.120654
C       -3.077411    0.461964    0.293410
C       -3.642202   -0.812953    0.198620
C       -2.806050   -1.892533   -0.064120
C       -1.434386   -1.666794   -0.224231
N       -0.880564   -0.452642   -0.137178
H       -4.710601   -0.953600    0.327471
H       -3.690302    1.334063    0.497483
H       -3.195029   -2.901434   -0.148338
H       -0.769108   -2.496686   -0.430612
C       -1.026359    1.894637    0.201058
H       -1.607631    2.797370    0.398660
N        0.245916    1.935713    0.035520
C        0.954847    3.213206    0.102025
H        1.711854    3.155424    0.888727
H        1.470542    3.378287   -0.847832
H        0.269881    4.043452    0.303744
Ni       1.056917    0.222944   -0.311618
C        1.905199   -1.560674   -0.985277
C        2.777084   -1.209867    0.017972
H        2.134073   -1.324496   -2.022737
H        1.163209   -2.333638   -0.813619
H        2.327796    0.922939   -0.417155
H        3.680720   -0.667324   -0.246722
C        2.706066   -1.704746    1.431776
H        1.760329   -2.207378    1.653925
H        3.523915   -2.420473    1.594116
H        2.856898   -0.890242    2.148486

26
Ni-F-t_132, G=-629.995915 a.u., freq(imag)=i55.47
C        1.943613    0.546592    0.170299
C        3.314595    0.276736    0.326932
C        3.466364   -1.100998    0.118416
C        2.184860   -1.613637   -0.156268
N        1.268820   -0.624618   -0.125226
H        4.089567    0.995878    0.561699
H        4.385882   -1.670587    0.157528
H        1.895132   -2.634016   -0.369432
C        1.132429    1.700765    0.240580
H        1.569356    2.678282    0.464041
N       -0.152496    1.578292    0.030990
C       -0.981722    2.768035    0.094266
H       -0.390093    3.665531    0.320776
H       -1.497426    2.932355   -0.860352
H       -1.750546    2.666397    0.871807
Ni      -0.587268   -0.376588   -0.354977
C       -2.576182    0.047506   -0.812341
C       -2.620238   -1.124649   -0.093612
H       -2.609956    0.033264   -1.899571
H       -2.787804    0.995535   -0.330925
H       -0.626797   -1.812124   -0.652463
H       -2.706951   -2.063344   -0.632083
C       -2.876680   -1.203215    1.388057
H       -2.741452   -0.234147    1.878127
H       -3.909183   -1.537037    1.564668
H       -2.212724   -1.930069    1.867210

24
Ni-F-t_133, G=-649.082738 a.u., freq(imag)=i40.24
C        1.680582    0.773538    0.154731
C        3.059496    0.804460    0.327616
C        3.772442   -0.395829    0.219321
C        3.071284   -1.564767   -0.055525
C        1.678074   -1.517798   -0.215544
N        0.992800   -0.374198   -0.112825
H        4.849948   -0.410519    0.347032
H        3.561622    1.743331    0.539770
H        3.582121   -2.517172   -0.148943
H        1.103857   -2.410749   -0.429082
C        0.816475    1.956109    0.236186
H        1.247688    2.941321    0.455294
O       -0.399137    1.836553    0.057017
Ni      -0.914984   -0.076028   -0.318200
C       -2.844819    0.537527   -0.734050
C       -3.104880   -0.671671   -0.132381
H       -2.835029    0.621815   -1.819647
H       -2.909794    1.464636   -0.169134
H       -1.143402   -1.489012   -0.579282
H       -3.266878   -1.539241   -0.768084
C       -3.420032   -0.855396    1.322645
H       -3.186210    0.033040    1.916047
H       -4.495646   -1.058136    1.419143
H       -2.896941   -1.720605    1.742141

26
Ni-F-t_134, G=-650.231618 a.u., freq(imag)=i40.59
C       -1.526355    1.567121    0.216355
H       -2.233725    2.374163    0.411802
N       -0.270708    1.802978    0.018410
C        0.219861    3.182638    0.049476
H        0.991595    3.270464    0.819060
H        0.674290    3.421321   -0.915985
H       -0.590071    3.889010    0.259142
C       -2.015406    0.223862    0.176596
C       -3.225019   -0.398383    0.319045
O       -1.038490   -0.728474   -0.087288
C       -2.995856   -1.796799    0.134691
H       -4.169738    0.084052    0.529492
C       -1.666823   -1.951777   -0.108992
H       -3.731847   -2.587013    0.176547
H       -1.040503   -2.806097   -0.310638
Ni       0.824540    0.258755   -0.314032
C        1.835697   -1.472831   -0.862517
C        2.808850   -0.843421   -0.123950
H        1.840313   -1.417065   -1.949526
H        1.247630   -2.268917   -0.410133
H        1.948658    1.142679   -0.489875
H        3.549091   -0.246658   -0.652455
C        3.080786   -1.083887    1.330665
H        2.282956   -1.650407    1.819416
H        4.013350   -1.658517    1.417427
H        3.239338   -0.144336    1.869832

28
Ni-F-t_135, G=-955.087566 a.u., freq(imag)=i44.67
C       -1.869961    0.389059   -0.008767
C       -3.227921    0.055630    0.041296
C       -3.611570   -1.283690    0.098944
C       -2.620952   -2.259783    0.115919
C       -1.285350   -1.858477    0.043756
N       -0.896479   -0.578520   -0.037029
H       -4.662211   -1.553432    0.139726
H       -3.969967    0.846923    0.045891
H       -2.861209   -3.315422    0.176293
H       -0.500401   -2.604476    0.050985
C       -1.432706    1.778892    0.010324
H       -2.183526    2.563770   -0.019925
C        0.715717    3.783647    0.109804
H        1.380667    3.998688    0.951613
H        1.261019    3.981116   -0.819007
H       -0.163611    4.430714    0.163878
P        0.216783    2.022824    0.158611
Ni       1.058389    0.065923   -0.172414
C        1.896924   -1.638391   -1.123770
C        2.879817   -1.359447   -0.208342
H        1.973590   -1.270419   -2.145395
H        1.194667   -2.447190   -0.950902
H        2.321561    0.805898   -0.177591
H        3.721742   -0.748141   -0.524029
C        3.004564   -1.995902    1.143937
H        2.116869   -2.573004    1.419027
H        3.868493   -2.674400    1.137829
H        3.199646   -1.248428    1.920615

24
Ni-F-t_136, G=-972.044397 a.u., freq(imag)=i46.94
C        1.756603    0.704108    0.129517
C        3.143006    0.702278    0.308141
C        3.841537   -0.506610    0.246395
C        3.123355   -1.671349    0.008569
C        1.731902   -1.601488   -0.158147
N        1.052792   -0.448371   -0.101198
H        4.918122   -0.529853    0.380656
H        3.660266    1.638671    0.490158
H        3.613871   -2.636994   -0.050565
H        1.150554   -2.495319   -0.341250
C        1.002214    1.939514    0.177216
H        1.556798    2.858168    0.366254
S       -0.623371    2.008753   -0.044430
Ni      -0.884609   -0.314559   -0.343966
C       -2.887771   -0.084931   -0.931602
C       -2.979838   -1.030495    0.063983
H       -2.842148   -0.388131   -1.975996
H       -3.155771    0.949852   -0.734928
H       -0.930015   -1.761957   -0.537881
H       -2.987315   -2.079981   -0.219625
C       -3.298440   -0.736172    1.499037
H       -3.229070    0.329631    1.734688
H       -4.326923   -1.066353    1.701895
H       -2.650324   -1.300654    2.178259

22
Ni-F-t_137, G=-610.597714 a.u., freq(imag)=i65.88
C        2.020835    0.533182   -0.014851
C        3.351472    0.054826   -0.015676
C        3.262920   -1.334664    0.011967
C        1.883803   -1.658791    0.027865
N        1.140899   -0.545729    0.011984
H        4.250514    0.657771   -0.033279
H        4.080888   -2.043308    0.019636
H        1.423224   -2.637844    0.047348
C        1.394005    1.786252   -0.031133
H        1.974620    2.717117   -0.058349
O        0.127835    1.866345   -0.015324
Ni      -0.656914    0.009870    0.019512
C       -2.504108    0.975086    0.250293
C       -2.830579   -0.150814   -0.458271
H       -2.232203    1.900129   -0.246083
H       -2.702318    1.034137    1.319463
H       -1.043000   -1.399299    0.043228
H       -2.750528   -0.116544   -1.545080
C       -3.604474   -1.317047    0.101486
H       -3.509391   -1.378758    1.189272
H       -4.667868   -1.181138   -0.141901
H       -3.282565   -2.267466   -0.331956

22
Ni-F-t_138, G=-933.572145 a.u., freq(imag)=i47.77
C        2.000002    0.481203    0.176373
C        3.340094    0.009356    0.310683
C        3.301924   -1.355699    0.092392
C        1.941448   -1.685468   -0.168103
N        1.165384   -0.600990   -0.119678
H        4.203990    0.620502    0.538793
H        4.129772   -2.052181    0.111413
H        1.521639   -2.659460   -0.381430
C        1.440373    1.740976    0.279798
H        2.075566    2.594360    0.511473
S       -0.220707    1.997494    0.049866
Ni      -0.690285   -0.285833   -0.351542
C       -2.655911    0.271178   -0.834417
C       -2.775937   -0.864032   -0.066990
H       -2.669524    0.211937   -1.920370
H       -2.812571    1.253729   -0.400527
H       -0.808228   -1.728800   -0.631698
H       -2.911123   -1.818321   -0.567157
C       -3.037643   -0.859058    1.415474
H       -2.824720    0.116380    1.862750
H       -4.093744   -1.101607    1.601043
H       -2.435572   -1.616915    1.927522

22
Ni-F-t_139, G=-630.809434 a.u., freq(imag)=i60.01
C        1.967861    0.642870    0.208514
C        3.290690    0.294123    0.328854
C        3.377202   -1.105469    0.082732
C        2.110641   -1.545542   -0.175059
O        1.230900   -0.500743   -0.103813
H        4.106127    0.964833    0.565287
H        4.270575   -1.713682    0.094470
H        1.681942   -2.507142   -0.412751
C        1.152851    1.811260    0.301405
H        1.611512    2.775613    0.545679
O       -0.076931    1.734954    0.105392
Ni      -0.734852   -0.094996   -0.334253
C       -2.584313    0.613165   -0.757789
C       -2.907533   -0.585794   -0.142276
H       -2.599235    0.690571   -1.843750
H       -2.601429    1.545271   -0.197288
H       -1.089494   -1.474160   -0.660926
H       -3.155525   -1.435662   -0.774175
C       -3.221737   -0.739555    1.315840
H       -2.901543    0.122323    1.907727
H       -4.311478   -0.840277    1.418900
H       -2.781329   -1.651825    1.729945

22
Ni-F-t_140, G=-953.783009 a.u., freq(imag)=i42.18
C       -1.424733   -1.948507   -0.152061
C       -2.770469   -1.990531    0.083424
C       -3.184607   -0.652924    0.300768
C       -2.064680    0.149546    0.186000
O       -0.964113   -0.663558   -0.094248
H       -0.692372   -2.710334   -0.368869
H       -3.386793   -2.878317    0.096146
H       -4.186348   -0.305105    0.515259
C       -1.827621    1.530547    0.273031
H       -2.682948    2.168695    0.490529
S       -0.337872    2.243817    0.058983
Ni       0.876795    0.413888   -0.329331
C        2.030197   -1.235159   -0.901532
C        2.919921   -0.594464   -0.072988
H        2.088089   -1.110313   -1.981245
H        1.472180   -2.092513   -0.529927
H        1.933381    1.372567   -0.524474
H        3.643169    0.082747   -0.522719
C        3.119139   -0.891768    1.381586
H        2.343245   -1.547085    1.787981
H        4.090646   -1.390222    1.504854
H        3.163476    0.027969    1.974641

33
Ni-F-t_141, G=-800.807670 a.u., freq(imag)=i60.48
C       -2.645400    0.574041    0.154427
C       -1.025273   -1.323019   -0.011793
C       -2.109181   -2.193584    0.141770
C       -3.421530   -1.681301    0.300176
C       -3.724433   -0.333917    0.311548
C       -2.439823    1.941506    0.095481
C       -0.396439    0.978962   -0.140131
H       -1.944223   -3.262974    0.143740
H       -4.231400   -2.397429    0.419078
H       -4.736851    0.031741    0.433895
H       -3.135636    2.762260    0.163743
N       -1.076582    2.149403   -0.083503
N       -1.365035    0.033745    0.005061
C       -0.482157    3.473379   -0.193634
H       -0.889225    3.996395   -1.064839
H       -0.697143    4.056317    0.707629
H        0.594542    3.354900   -0.308294
N        0.287620   -1.524200   -0.176035
C        0.665234   -2.926440   -0.233566
H        1.732373   -3.031487   -0.431286
H        0.449772   -3.454683    0.709933
H        0.133983   -3.463282   -1.036051
Ni       1.308424    0.211028   -0.332063
C        3.171928   -0.717224   -0.732944
C        3.479433    0.323695    0.103940
H        3.278067   -0.620404   -1.810848
H        3.064198   -1.719710   -0.338051
H        1.751716    1.605798   -0.489367
H        3.848072    1.250554   -0.325328
C        3.626517    0.194972    1.596948
H        3.194640   -0.739641    1.967289
H        4.692281    0.214823    1.867177
H        3.143687    1.028977    2.117363

37
Ni-F-t_142, G=-840.476713 a.u., freq(imag)=i48.84
C        2.608201    1.029696    0.031123
C        1.402573   -1.108670    0.020725
C        2.587836   -1.772619    0.063944
C        3.825711   -1.040490    0.094162
C        3.845741    0.326344    0.077782
C        2.177396    2.337452   -0.000096
C        0.305527    1.051422   -0.036860
H        2.606387   -2.856354    0.075603
H        4.755922   -1.597082    0.129725
H        4.775669    0.883292    0.098893
H        2.736074    3.260003    0.003452
N        0.795085    2.316177   -0.041002
N        1.425907    0.270364    0.006230
C       -0.009548    3.539181   -0.087919
H        0.219967    4.160437    0.781344
H        0.215816    4.091293   -1.003899
H       -1.061679    3.261825   -0.075960
N        0.056364   -1.653195   -0.016046
C       -0.106843   -2.508064   -1.230475
H        0.580823   -3.361620   -1.211822
H       -1.129369   -2.884863   -1.269625
H        0.087050   -1.906951   -2.121152
C       -0.199047   -2.446061    1.223605
H       -1.226605   -2.814016    1.209988
H        0.477379   -3.306045    1.294324
H       -0.060038   -1.804725    2.096492
Ni      -1.285691    0.068346   -0.076996
C       -3.060041   -1.098465   -0.398299
C       -3.530218   -0.170100    0.488404
H       -2.737199   -2.071275   -0.043844
H       -3.274385   -1.009990   -1.462467
H       -1.915541    1.368163   -0.124610
H       -3.415079   -0.377321    1.553637
C       -4.433198    0.981377    0.147754
H       -4.411386    1.219707   -0.918780
H       -5.460042    0.693593    0.413897
H       -4.190440    1.878792    0.723311

29
Ni-F-t_143, G=-781.421390 a.u., freq(imag)=i47.92
C       -2.622249    0.580656    0.007265
C       -1.126643   -1.432132   -0.005033
C       -2.262602   -2.229459   -0.000133
C       -3.551063   -1.626925    0.005557
C       -3.765116   -0.263235    0.009919
C       -2.308560    1.929424    0.010627
C       -0.327796    0.816794   -0.003176
H       -2.147878   -3.306523   -0.001706
H       -4.415612   -2.286408    0.007616
H       -4.761554    0.162277    0.015665
H       -2.941421    2.802362    0.017379
N       -0.919668    2.032642    0.004624
N       -1.377383   -0.054163   -0.000893
C       -0.207751    3.303010    0.005511
H       -0.481953    3.886724   -0.878759
H       -0.459207    3.873228    0.905219
H        0.861066    3.092352   -0.009002
O        0.123698   -1.734160   -0.013681
Ni       1.293200   -0.123950   -0.006410
C        2.882154   -1.544346    0.214712
C        3.488164   -0.516920   -0.447165
H        2.376140   -2.345280   -0.312230
H        3.021721   -1.675941    1.286473
H        1.974000    1.176720   -0.012721
H        3.423402   -0.493452   -1.535199
C        4.491654    0.423239    0.170176
H        4.383652    0.467639    1.257952
H        5.505220    0.063488   -0.057427
H        4.401430    1.436715   -0.230008

37
Ni-F-t_144, G=-1127.110891 a.u., freq(imag)=i65.44
C        2.583869    1.302899    0.044072
C        1.605905   -0.949832    0.050828
C        2.860802   -1.475923    0.125981
C        4.017883   -0.625611    0.165194
C        3.886733    0.734584    0.124370
C        2.042456    2.568042   -0.015784
C        0.289767    1.120630   -0.061735
H        2.989930   -2.552838    0.155937
H        5.001819   -1.077864    0.226672
H        4.749104    1.391658    0.151349
H        2.521539    3.534128   -0.017904
N        0.673586    2.425266   -0.078227
N        1.479227    0.436161    0.012601
C       -0.239803    3.570193   -0.160894
H       -0.954992    3.530513    0.661287
H        0.348775    4.485730   -0.091478
H       -0.776343    3.549173   -1.110744
C        0.058695   -2.897334   -1.462201
H        0.877797   -3.613924   -1.347229
H       -0.881566   -3.451524   -1.549822
H        0.207214   -2.324186   -2.381640
C       -0.085031   -2.872176    1.441687
H       -1.031265   -3.423307    1.445846
H        0.738339   -3.592873    1.419545
H       -0.023953   -2.284354    2.361849
P       -0.046637   -1.747736   -0.022088
Ni      -1.355318    0.180398   -0.121171
C       -3.199270   -0.878287   -0.559582
C       -3.538624   -0.081281    0.499732
H       -2.932252   -1.918415   -0.407370
H       -3.452258   -0.585384   -1.577336
H       -1.911580    1.526748   -0.217535
H       -3.375196   -0.476375    1.504476
C       -4.388796    1.156481    0.425408
H       -4.437064    1.561092   -0.588772
H       -5.407634    0.885948    0.737018
H       -4.039170    1.936642    1.106891

29
Ni-F-t_145, G=-1104.399395 a.u., freq(imag)=i32.97
C       -2.638014    0.638338    0.137718
C       -1.247121   -1.404837   -0.006847
C       -2.398222   -2.150036    0.120662
C       -3.667834   -1.519645    0.260560
C       -3.808948   -0.152867    0.271263
C       -2.321737    1.979773    0.095039
C       -0.352872    0.853365   -0.114060
H       -2.321251   -3.230849    0.112998
H       -4.548849   -2.147621    0.360546
H       -4.774902    0.327823    0.376338
H       -2.951273    2.853043    0.157918
N       -0.949118    2.074449   -0.056476
N       -1.404541   -0.020205    0.005874
C       -0.266365    3.359324   -0.146206
H       -0.594901    3.893538   -1.043130
H       -0.496707    3.961238    0.738078
H        0.804852    3.173539   -0.201601
S        0.391835   -1.949080   -0.184630
Ni       1.380226    0.134152   -0.305261
C        3.197369   -0.891331   -0.790413
C        3.562592    0.116467    0.063569
H        3.255311   -0.759599   -1.868011
H        3.068881   -1.907653   -0.431388
H        1.845022    1.532513   -0.408270
H        3.938924    1.044543   -0.356627
C        3.754987   -0.060287    1.546733
H        3.296168   -0.986386    1.905274
H        4.829286   -0.092255    1.778902
H        3.326357    0.777849    2.106457

33
Ni-F-t_146, G=-1144.049560 a.u., freq(imag)=i56.11
C       -2.576131    1.110017   -0.024545
C       -1.567137   -1.107297   -0.261311
C       -2.803631   -1.649851   -0.432664
C       -3.972669   -0.817351   -0.383812
C       -3.866422    0.531407   -0.183495
C       -2.054281    2.369110    0.176630
C       -0.280573    0.951969    0.087441
H       -2.900778   -2.715378   -0.608445
H       -4.946739   -1.275680   -0.514781
H       -4.740616    1.172106   -0.148111
H       -2.548702    3.322541    0.274295
N       -0.683898    2.240428    0.240384
N       -1.454063    0.261999   -0.068325
C        0.219609    3.380376    0.432410
H        0.840340    3.513905   -0.455390
H       -0.381840    4.275035    0.596461
H        0.855925    3.202786    1.300104
S        0.000344   -1.956758   -0.293849
C        0.010416   -2.764764    1.364210
H       -0.772878   -3.523361    1.397602
H        0.985446   -3.247143    1.465065
H       -0.125922   -2.026414    2.155375
Ni       1.347532    0.003318   -0.002012
C        3.143499   -1.189087    0.140292
C        3.532089   -0.176194   -0.693517
H        2.812743   -2.137259   -0.273442
H        3.426445   -1.180534    1.191970
H        1.934531    1.304987    0.218219
H        3.346050   -0.297803   -1.762114
C        4.441271    0.959927   -0.317466
H        4.493683    1.104895    0.764748
H        5.450079    0.717264   -0.679832
H        4.145305    1.898725   -0.793270

28
Ni-F-t_147, G=-1148.925135 a.u., freq(imag)=i35.91
C       -3.704200   -1.542760    0.252275
C       -2.358195   -1.897965    0.137278
C       -1.267192   -1.041795    0.010171
C       -4.307271   -0.278432    0.268228
C       -1.222621    0.347548   -0.037166
C       -3.709437    0.976443    0.170843
C       -2.351896    1.282928    0.034356
H       -4.386130   -2.384574    0.342180
H       -2.135912   -2.960568    0.147957
H       -5.389033   -0.278778    0.368991
H       -4.381116    1.831542    0.204335
C       -0.404859    2.378936   -0.184011
H        0.366217    3.129974   -0.282783
C       -1.771366    2.566347   -0.064153
H       -2.295629    3.511860   -0.048825
N       -0.065917    1.051317   -0.167258
Cl       0.322008   -1.825918   -0.114656
Ni       1.626990    0.201251   -0.308850
C        3.365784   -0.892523   -0.646274
C        3.868297    0.215498   -0.003712
H        3.399204   -0.965870   -1.731735
H        3.221869   -1.820395   -0.094823
H        2.223048    1.504304   -0.474782
H        4.263382    1.025810   -0.612765
C        4.157948    0.298397    1.466380
H        3.692955   -0.515405    2.030014
H        5.245691    0.236150    1.608091
H        3.837060    1.256584    1.886612

28
Ni-F-t_148, G=-1148.959134 a.u., freq(imag)=i46.95
C       -2.234727   -2.183633    0.163014
C       -1.194855   -1.296911    0.021304
C       -1.380092    0.104485   -0.007666
C       -2.720024    0.589019    0.117223
C       -3.790327   -0.331718    0.264867
C       -3.553435   -1.687060    0.287636
H       -2.045761   -3.251780    0.178294
C       -2.918557    1.991200    0.085675
H       -4.800713    0.054488    0.358581
H       -4.372805   -2.389138    0.399873
C       -1.837457    2.829252   -0.061758
C       -0.550244    2.274888   -0.177332
H       -3.925722    2.387606    0.178056
H       -1.951806    3.906959   -0.090885
H        0.311248    2.919014   -0.293189
N       -0.309358    0.960626   -0.152442
Cl       0.457957   -1.905073   -0.139430
Ni       1.481633    0.222969   -0.324105
C        3.320456   -0.681554   -0.724353
C        3.712425    0.396387    0.037663
H        3.375005   -0.640002   -1.810581
H        3.257102   -1.670048   -0.273676
H        1.997293    1.560115   -0.486011
H        4.051105    1.292859   -0.477163
C        3.956967    0.358158    1.517081
H        3.552715   -0.543813    1.985048
H        5.042350    0.377117    1.687493
H        3.543716    1.240293    2.016385

28
Ni-F-t_149, G=-788.562945 a.u., freq(imag)=i49.94
C       -3.602334   -1.678314    0.020248
C       -2.241684   -1.992570    0.012245
C       -1.197913   -1.082401    0.000709
C       -4.243395   -0.428983    0.021617
C       -1.196995    0.301839   -0.004098
C       -3.691340    0.851588    0.015590
C       -2.337647    1.210842    0.004805
H       -4.266404   -2.538644    0.027548
H       -1.957465   -3.040697    0.015007
H       -5.329025   -0.469255    0.029487
H       -4.399008    1.677774    0.019880
C       -0.388252    2.335597   -0.011361
H        0.378870    3.097555   -0.017867
C       -1.765815    2.503335   -0.000453
H       -2.299528    3.443621    0.002949
N       -0.038302    1.012816   -0.014606
F        0.073201   -1.616065   -0.005424
Ni       1.573956    0.036793   -0.016945
C        3.087480   -1.366185    0.141232
C        3.808515   -0.359132   -0.446959
H        2.621106   -2.137043   -0.471797
H        3.196571   -1.580030    1.203981
H        2.308987    1.267880   -0.003154
H        3.792669   -0.282652   -1.534512
C        4.807694    0.509317    0.259136
H        4.676916    0.492970    1.344205
H        5.809226    0.120159    0.028309
H        4.775737    1.543435   -0.094771

28
Ni-F-t_150, G=-788.595912 a.u., freq(imag)=i55.03
C       -2.145775   -2.252076   -0.008276
C       -1.139888   -1.329365   -0.001186
C       -1.348564    0.060161    0.000307
C       -2.693789    0.529036   -0.005492
C       -3.750374   -0.420928   -0.014293
C       -3.481311   -1.772943   -0.016022
H       -1.922359   -3.313401   -0.007530
C       -2.880876    1.934490   -0.001297
H       -4.775824   -0.064726   -0.019072
H       -4.293980   -2.491437   -0.022319
C       -1.784169    2.769141    0.008810
C       -0.487229    2.218239    0.013598
H       -3.888622    2.339926   -0.005806
H       -1.895970    3.847572    0.012609
H        0.386587    2.857607    0.020659
N       -0.263559    0.904301    0.008666
F        0.187546   -1.723808    0.008725
Ni       1.430846    0.000194    0.019797
C        3.061974   -1.266637    0.220720
C        3.683910   -0.256959   -0.470028
H        2.639065   -2.116145   -0.313008
H        3.225147   -1.388513    1.291002
H        2.116003    1.260510    0.046166
H        3.616329   -0.263136   -1.558600
C        4.651633    0.724914    0.121323
H        4.571207    0.782653    1.209770
H        5.664824    0.380774   -0.129855
H        4.537638    1.724595   -0.306507

30
Ni-F-t_151, G=-744.647913 a.u., freq(imag)=i40.87
C       -2.713737    1.479415    0.233615
C       -1.350468    0.989170    0.037730
C       -3.732886    0.579738    0.326615
C       -1.213147   -0.449398   -0.041049
C       -2.298626   -1.384648    0.059460
C       -3.550582   -0.869158    0.240006
C       -1.657891   -2.683558   -0.084906
H       -2.136333   -3.652779   -0.067889
C       -0.326985   -2.428321   -0.250791
H       -4.744864    0.944465    0.473088
H       -4.429724   -1.502791    0.321450
H        0.479099   -3.134542   -0.393495
N       -0.053963   -1.037478   -0.224768
H       -2.916681    2.540648    0.306894
C       -0.131431    3.088649   -0.042266
H        0.533424    3.373167    0.779665
H        0.340720    3.426359   -0.970545
H       -1.098891    3.579784    0.078905
N       -0.221476    1.636270   -0.079128
Ni       1.319342    0.450911   -0.323763
C        2.879244   -0.825214   -0.900473
C        3.439528   -0.165822    0.166111
H        3.069143   -0.488873   -1.918144
H        2.473490   -1.824996   -0.781389
H        2.157623    1.642363   -0.375892
H        4.053146    0.709340   -0.031697
C        3.450992   -0.670532    1.577995
H        2.771692   -1.514738    1.726214
H        4.470129   -1.000284    1.823737
H        3.200440    0.123886    2.289448

32
Ni-F-t_152, G=-783.579365 a.u., freq(imag)=i69.86
C        3.321114    1.742327    0.299290
C        1.969970    1.944414    0.118230
C        0.913180    0.985192   -0.064218
C        4.112932    0.564174    0.360758
C        1.185105   -0.425112   -0.072569
C        3.695486   -0.743136    0.253812
C        2.375887   -1.203967    0.057032
H        3.892935    2.662107    0.419421
H        5.177310    0.726661    0.512979
H        4.462168   -1.513210    0.328742
C        0.580276   -2.537698   -0.237344
H       -0.109120   -3.360809   -0.364100
C        1.948070   -2.562956   -0.054654
H        2.583104   -3.438038   -0.005922
N        0.121601   -1.244014   -0.248210
N       -0.372642    1.303916   -0.236444
C       -0.711919    2.716849   -0.315528
H       -0.573720    3.238735    0.644738
H       -0.111947    3.245782   -1.070334
H       -1.755309    2.836407   -0.605913
H        1.663906    2.984450    0.126278
Ni      -1.529518   -0.352757   -0.380338
C       -3.333090    0.643828   -0.638087
C       -3.605548   -0.368303    0.256104
H       -3.572917    0.533170   -1.693206
H       -3.167307    1.651523   -0.277014
H       -2.099444   -1.689728   -0.580758
H       -4.079903   -1.275186   -0.106065
C       -3.599602   -0.198908    1.752254
H       -3.075960    0.712050    2.057351
H       -4.634864   -0.142470    2.118772
H       -3.126300   -1.053781    2.246602

32
Ni-F-t_153, G=-783.597219 a.u., freq(imag)=i69.35
C        1.782329    2.256833    0.177995
C        0.824862    1.241824   -0.029144
C        1.329269   -0.108715   -0.033725
C        2.711603   -0.410479    0.150924
C        3.625920    0.652343    0.354670
C        3.142626    1.948883    0.363701
H        1.475309    3.295563    0.202835
C        3.072147   -1.779525    0.118159
H        4.679794    0.437047    0.502374
H        3.836959    2.771428    0.521938
C        2.110839   -2.748182   -0.086586
C        0.769983   -2.363274   -0.262463
H        4.114980   -2.055535    0.256169
H        2.368488   -3.802080   -0.115683
H       -0.011904   -3.093333   -0.427681
N        0.396225   -1.082824   -0.235425
N       -0.506439    1.383475   -0.233476
C       -0.972722    2.754023   -0.305829
H       -0.414588    3.336660   -1.057273
H       -2.023893    2.794956   -0.595245
H       -0.871572    3.289472    0.654609
Ni      -1.390180   -0.362675   -0.403282
C       -3.297379    0.403770   -0.626889
C       -3.441576   -0.650958    0.251136
H       -3.534849    0.282480   -1.681384
H       -3.244854    1.416836   -0.249382
H       -1.827498   -1.748186   -0.661359
H       -3.817817   -1.598186   -0.122506
C       -3.437736   -0.505003    1.749790
H       -3.006016    0.449518    2.064353
H       -4.470358   -0.560469    2.124368
H       -2.876641   -1.315065    2.227636

36
Ni-F-t_154, G=-823.236427 a.u., freq(imag)=i203.47
C       -3.401532   -1.715860    0.319895
C       -2.026029   -1.872417    0.134623
C       -1.042248   -0.889687   -0.022763
C       -4.186874   -0.556412    0.388684
C       -1.258096    0.484299   -0.033136
C       -3.788238    0.773669    0.285491
C       -2.493071    1.265091    0.095416
H       -3.952302   -2.647900    0.422014
H       -1.684870   -2.902789    0.108944
H       -5.250310   -0.721782    0.538402
H       -4.574132    1.522050    0.362572
N       -0.210616    1.336099   -0.191594
C       -0.708900    2.606220   -0.176812
H       -0.042821    3.450547   -0.288694
N        0.366588   -1.279826   -0.223841
C        0.833439   -2.161457    0.882434
H        0.677378   -1.655897    1.837838
H        0.309849   -3.124724    0.895843
H        1.898650   -2.357867    0.751755
C        0.498494   -1.976844   -1.539874
H        0.166644   -1.307798   -2.336707
H        1.545463   -2.234594   -1.703965
H       -0.096572   -2.897579   -1.570128
C       -2.086859    2.612942   -0.005468
H       -2.726263    3.483533    0.044444
Ni       1.494182    0.562258   -0.328503
C        3.349077   -0.302009   -0.764620
C        3.647929    0.522135    0.292810
H        3.499728    0.039906   -1.786767
H        3.267660   -1.375984   -0.619904
H        1.994114    1.913302   -0.511355
H        3.991695    1.527668    0.070678
C        3.768078    0.084888    1.735367
H        4.398414   -0.809227    1.812074
H        4.218356    0.873523    2.342432
H        2.799413   -0.158886    2.184366

36
Ni-F-t_155, G=-823.273011 a.u., freq(imag)=i67.51
C        2.256762   -1.962348    0.105705
C        1.186473   -1.093551    0.028812
C        1.421576    0.300129   -0.001095
C        2.756229    0.801809    0.042432
C        3.832066   -0.118771    0.121697
C        3.583243   -1.472625    0.153903
H        2.095058   -3.035416    0.129138
C        2.930820    2.207773    0.002395
H        4.849291    0.259806    0.155957
H        4.405115   -2.178568    0.214770
C        1.828523    3.028970   -0.074983
C        0.541955    2.456511   -0.109361
H        3.934647    2.622095    0.033006
H        1.926118    4.108337   -0.107971
H       -0.339796    3.081579   -0.165988
N        0.335732    1.140315   -0.073116
N       -0.212364   -1.535930   -0.030999
C       -0.421365   -2.369142   -1.253084
H        0.205012   -3.268446   -1.233632
H       -1.466096   -2.677012   -1.311639
H       -0.171496   -1.778854   -2.137196
C       -0.545851   -2.318076    1.195396
H       -1.596396   -2.614182    1.167106
H        0.063427   -3.226380    1.270117
H       -0.370714   -1.697833    2.077149
Ni      -1.353146    0.234834   -0.111695
C       -3.193614   -0.729154   -0.411514
C       -3.559220    0.217346    0.516482
H       -2.971768   -1.740258   -0.090550
H       -3.449068   -0.594814   -1.461801
H       -1.966911    1.546095   -0.185691
H       -3.421337   -0.026817    1.571325
C       -4.408864    1.426112    0.244211
H       -4.420608    1.692783   -0.815432
H       -5.436165    1.179699    0.548479
H       -4.096201    2.292243    0.833127

26
Ni-F-t_156, G=-725.222533 a.u., freq(imag)=i43.63
C        2.625174   -1.776427    0.213971
C        1.290566   -1.201559    0.019460
C        3.684380   -0.928434    0.317435
C        1.228826    0.240434   -0.041012
C        2.348011    1.120476    0.069472
C        3.571757    0.541383    0.246282
C        1.754352    2.450440   -0.061419
H        2.268507    3.401507   -0.034174
C        0.411094    2.248960   -0.229158
H        4.680318   -1.336656    0.460033
H        4.483530    1.125827    0.337326
H       -0.367804    2.986356   -0.363642
N        0.088851    0.871674   -0.216469
H        2.733757   -2.854161    0.268252
O        0.217355   -1.836518   -0.098037
Ni      -1.330265   -0.627228   -0.350116
C       -2.904258    0.596953   -0.896411
C       -3.418389   -0.067959    0.196933
H       -3.135192    0.256303   -1.904085
H       -2.514083    1.605968   -0.795708
H       -2.152880   -1.816933   -0.451414
H       -4.031142   -0.949093    0.022857
C       -3.395421    0.444837    1.605108
H       -2.722443    1.297660    1.731467
H       -4.411919    0.765284    1.874129
H       -3.120575   -0.343862    2.313811

28
Ni-F-t_157, G=-764.195197 a.u., freq(imag)=i179.65
C       -3.366731   -1.793838    0.191675
C       -2.012633   -2.034403    0.094660
C       -0.946659   -1.087020   -0.011251
C       -4.114227   -0.584526    0.216495
C       -1.159918    0.320418   -0.031822
C       -3.661583    0.716985    0.147314
C       -2.323339    1.151290    0.033925
H       -3.979149   -2.691829    0.261908
H       -1.683042   -3.070377    0.096414
H       -5.190745   -0.713268    0.301798
H       -4.417709    1.499979    0.183822
C       -0.444798    2.390425   -0.142212
H        0.283081    3.187334   -0.219312
C       -1.825457    2.483168   -0.039982
H       -2.414004    3.391280   -0.020018
O        0.275500   -1.488376   -0.093840
N       -0.041789    1.085558   -0.137008
Ni       1.515451    0.006073   -0.228987
C        3.036412   -1.308000   -0.348303
C        3.696897   -0.092218   -0.230333
H        2.898353   -1.775291   -1.320292
H        2.892459   -1.948380    0.518765
H        2.386163    1.201182   -0.337577
H        4.090361    0.364203   -1.136503
C        4.332526    0.376029    1.058808
H        3.815296   -0.034119    1.931129
H        5.374957    0.030876    1.087538
H        4.336949    1.466603    1.139912

28
Ni-F-t_158, G=-764.214569 a.u., freq(imag)=i95.75
C       -1.909301   -2.301906    0.128365
C       -0.894996   -1.344311    0.008755
C       -1.303596    0.031349   -0.006361
C       -2.668481    0.428930    0.092774
C       -3.655055   -0.579900    0.212160
C       -3.258857   -1.907909    0.227441
H       -1.636788   -3.352695    0.142983
C       -2.921309    1.823518    0.061956
H       -4.702413   -0.303616    0.289408
H       -4.016507   -2.682939    0.318824
C       -1.874753    2.714947   -0.058571
C       -0.553056    2.232181   -0.150140
H       -3.945781    2.181310    0.133868
H       -2.048780    3.785862   -0.084110
H        0.290020    2.906191   -0.244931
N       -0.278590    0.931100   -0.124314
O        0.382972   -1.605625   -0.089224
Ni       1.403135   -0.001155   -0.235123
C        3.040742   -1.180428   -0.389711
C        3.601168    0.077089   -0.234775
H        2.930088   -1.625582   -1.375041
H        2.930256   -1.852083    0.457273
H        2.153830    1.280829   -0.350683
H        3.953295    0.594363   -1.124705
C        4.176496    0.567750    1.073022
H        3.692603    0.086939    1.928190
H        5.246706    0.321783    1.105152
H        4.078051    1.651421    1.181715

32
Ni-F-t_159, G=-803.827207 a.u., freq(imag)=i47.32
C        3.448529    1.626655    0.404140
C        2.090772    1.888544    0.209265
C        1.061465    0.969828   -0.017533
C        4.163093    0.420523    0.423680
C        1.183800   -0.423289   -0.079927
C        3.682932   -0.874325    0.257636
C        2.360545   -1.273844    0.034713
H        4.051958    2.516237    0.567820
H        5.232075    0.514606    0.592471
H        4.417944   -1.674700    0.309079
O       -0.243790    1.378917   -0.204075
N        0.088967   -1.195990   -0.292993
C        0.508966   -2.499374   -0.324441
H       -0.204981   -3.294977   -0.485389
C        1.876031   -2.594153   -0.132525
H        2.465386   -3.500425   -0.113929
C       -0.509276    2.780974   -0.454717
H        0.148707    3.148568   -1.245398
H       -1.541703    2.835026   -0.788321
H       -0.381016    3.360324    0.463181
H        1.816415    2.935704    0.249629
Ni      -1.576502   -0.325838   -0.369329
C       -3.343562    0.747672   -0.537662
C       -3.734861   -0.313812    0.243703
H       -3.550070    0.758212   -1.606086
H       -3.127788    1.702630   -0.063179
H       -2.165177   -1.614229   -0.623642
H       -4.204926   -1.166289   -0.241051
C       -3.788972   -0.307640    1.742984
H       -3.268689    0.551038    2.177467
H       -4.842038   -0.264538    2.053835
H       -3.373256   -1.229696    2.162385

32
Ni-F-t_160, G=-803.812921 a.u., freq(imag)=i47.61
C       -3.575216   -1.202342    0.207887
C       -2.169573   -1.407447    0.061172
C       -1.170684   -0.449365   -0.025508
C       -4.207287    0.004914    0.285915
C       -1.108539    0.986123   -0.023699
C       -3.628530    1.314724    0.237521
C       -2.333852    1.744302    0.106870
H       -4.184903   -2.100226    0.260255
H       -5.287730   -0.016644    0.396797
H       -4.357161    2.118297    0.317872
O        0.048275   -1.080055   -0.156482
N        0.091444    1.530766   -0.147224
H       -2.206817    2.820017    0.098503
C        0.215374    2.994931   -0.155852
H        1.264389    3.262394   -0.246646
H       -0.325364    3.433986   -1.003586
H       -0.171972    3.431828    0.772995
C       -0.181987   -2.444426   -0.158596
C       -1.502740   -2.686529   -0.027542
H       -1.976724   -3.657660    0.003012
H        0.688399   -3.071015   -0.264203
Ni       1.572217    0.327295   -0.322912
C        3.042851   -1.099387   -0.681353
C        3.752063   -0.164053    0.034796
H        3.107864   -1.134948   -1.766992
H        2.675403   -1.991284   -0.177929
H        2.442792    1.457654   -0.502600
H        4.341429    0.565569   -0.515767
C        3.987788   -0.208602    1.515854
H        3.341287   -0.931975    2.021145
H        5.032615   -0.498565    1.693122
H        3.850093    0.776330    1.973183

32
Ni-F-t_161, G=-803.861819 a.u., freq(imag)=i51.50
C        1.876751    2.215238    0.259103
C        0.948124    1.229940    0.008086
C        1.333856   -0.133733   -0.031335
C        2.699623   -0.480734    0.174160
C        3.642674    0.548747    0.431823
C        3.232560    1.860560    0.475191
H        1.593569    3.259996    0.297563
C        3.036100   -1.855357    0.101556
H        4.683400    0.285130    0.591716
H        3.949610    2.650307    0.674008
C        2.055902   -2.787624   -0.159585
C        0.726736   -2.361371   -0.339702
H        4.068099   -2.159608    0.251653
H        2.283620   -3.845710   -0.224838
H       -0.062299   -3.075842   -0.536609
N        0.367828   -1.078561   -0.274704
C       -0.797013    2.808987   -0.521327
H       -0.140508    3.225390   -1.289387
H       -1.815477    2.765819   -0.897093
H       -0.755760    3.411237    0.390287
O       -0.401161    1.447983   -0.233785
Ni      -1.415998   -0.369881   -0.385303
C       -3.316165    0.446729   -0.581766
C       -3.553722   -0.589726    0.291183
H       -3.537097    0.341260   -1.642129
H       -3.222956    1.456759   -0.191529
H       -1.884013   -1.713106   -0.613530
H       -3.919374   -1.531698   -0.110599
C       -3.575508   -0.468364    1.785760
H       -3.157329    0.479728    2.136047
H       -4.619305   -0.530129    2.124052
H       -3.041258   -1.296542    2.263192

30
Ni-F-t_162, G=-1031.254755 a.u., freq(imag)=i30.60
C       -3.041348    1.015734    0.230337
C       -1.631723    0.770932    0.061058
C       -3.912222   -0.041492    0.286925
C       -1.214868   -0.606818   -0.047391
C       -2.141952   -1.706238    0.019757
C       -3.475178   -1.414284    0.183175
C       -1.320631   -2.886352   -0.123083
H       -1.649658   -3.915985   -0.126090
C       -0.036552   -2.433155   -0.259059
H       -4.973044    0.148274    0.415605
H       -4.222533   -2.201627    0.236570
H        0.861791   -3.020271   -0.389594
N        0.036886   -1.029499   -0.216963
H       -3.410230    2.032359    0.315123
C       -0.614470    3.580647    0.059330
H       -1.682317    3.777827    0.179726
H       -0.063461    4.012927    0.901953
H       -0.254300    4.059066   -0.858619
P       -0.269306    1.789978   -0.029003
Ni       1.416824    0.433500   -0.299667
C        3.027755   -0.799999   -0.949668
C        3.569267   -0.241419    0.178236
H        3.214648   -0.359050   -1.927408
H        2.613722   -1.802864   -0.932466
H        2.226617    1.658893   -0.318202
H        4.163943    0.663092    0.072088
C        3.552508   -0.865665    1.540373
H        2.887786   -1.732217    1.595165
H        4.570956   -1.193096    1.791853
H        3.262898   -0.139841    2.308808

36
Ni-F-t_163, G=-1109.864291 a.u., freq(imag)=i95.27
C        3.522432    1.779044   -0.125918
C        2.129276    1.876810   -0.091289
C        1.168516    0.858956   -0.027853
C        4.346678    0.645825   -0.095926
C        1.415809   -0.512408    0.018292
C        3.981399   -0.695727   -0.023502
C        2.694117   -1.240490    0.029397
H        4.047543    2.729955   -0.180807
H        1.747831    2.894716   -0.118722
H        5.414875    0.842664   -0.131125
H        4.797179   -1.415599   -0.007414
N        0.393355   -1.423278    0.073000
C        0.964419   -2.664435    0.120755
H        0.338170   -3.543984    0.166467
C       -0.789745    2.331338    1.515463
H       -0.554373    1.753841    2.414103
H       -0.114926    3.190880    1.454769
H       -1.814691    2.703244    1.603209
C       -0.900994    2.404351   -1.391123
H       -1.940377    2.745729   -1.393154
H       -0.250913    3.282319   -1.326015
H       -0.706831    1.883629   -2.333306
C        2.349955   -2.604500    0.098607
H        3.032305   -3.443025    0.124677
P       -0.647724    1.245755    0.025510
Ni      -1.462344   -0.951910    0.027162
C       -3.443076   -1.407085   -0.688011
C       -3.587735   -0.492215    0.329027
H       -3.589338   -2.467728   -0.526137
H       -3.446741   -1.081189   -1.727816
H       -1.678769   -2.393126    0.093372
H       -3.708220   -0.880336    1.342042
C       -4.035672    0.929716    0.114942
H       -3.808508    1.286649   -0.894036
H       -5.127204    0.964658    0.235585
H       -3.621260    1.621726    0.852935

36
Ni-F-t_164, G=-1109.899332 a.u., freq(imag)=i116.19
C        1.870826    2.257747   -0.119970
C        1.024702    1.164163   -0.043393
C        1.574427   -0.145930    0.002171
C        2.995168   -0.308363   -0.017793
C        3.824072    0.840518   -0.100864
C        3.274290    2.101143   -0.154756
H        1.458379    3.262661   -0.152807
C        3.526469   -1.619208    0.049977
H        4.901695    0.704956   -0.119247
H        3.911868    2.977008   -0.218777
C        2.669339   -2.690354    0.131943
C        1.281432   -2.458806    0.133312
H        4.603657   -1.760715    0.037109
H        3.032314   -3.710516    0.188123
H        0.596508   -3.293854    0.184012
N        0.730181   -1.242675    0.068784
C       -1.265839    2.365492   -1.377838
H       -0.739846    3.324301   -1.331977
H       -1.020653    1.870489   -2.321860
H       -2.341698    2.561286   -1.355624
P       -0.799223    1.274124    0.036853
C       -1.111941    2.320841    1.527244
H       -0.572363    3.270808    1.459619
H       -2.180124    2.535867    1.621378
H       -0.783758    1.788895    2.424803
Ni      -1.229029   -1.009483    0.014787
C       -3.124170   -1.725490   -0.736835
C       -3.405556   -0.890707    0.321937
H       -3.120971   -2.802856   -0.628492
H       -3.175690   -1.352568   -1.759495
H       -1.281298   -2.467583    0.026184
H       -3.456447   -1.340834    1.315181
C       -4.079586    0.446842    0.176515
H       -3.924766    0.883596   -0.814177
H       -5.160681    0.293653    0.300579
H       -3.778030    1.160464    0.947250

26
Ni-F-t_165, G=-1048.202467 a.u., freq(imag)=i72.12
C        2.836223   -1.672405   -0.110137
C        1.494838   -1.122221    0.003086
C        3.905509   -0.827836   -0.202157
C        1.391572    0.298265    0.003521
C        2.513649    1.179196   -0.093534
C        3.762174    0.623106   -0.194088
C        1.932391    2.510754   -0.045156
H        2.455950    3.456180   -0.087915
C        0.575560    2.323957    0.071284
H        4.907071   -1.237788   -0.284124
H        4.658260    1.233691   -0.267685
H       -0.194397    3.079458    0.140176
N        0.242706    0.967433    0.101694
H        2.966112   -2.749329   -0.117369
S        0.083098   -2.019595    0.135974
Ni      -1.348135   -0.274223    0.203038
C       -2.816116    1.229802    0.456599
C       -3.410613    0.552799   -0.579500
H       -2.209319    2.106277    0.257954
H       -3.165401    1.090157    1.479371
H       -2.332216   -1.341625    0.265730
H       -3.107169    0.815836   -1.594836
C       -4.600159   -0.352312   -0.472387
H       -4.798214   -0.659706    0.557263
H       -5.472103    0.206602   -0.841463
H       -4.499453   -1.238642   -1.104787

28
Ni-F-t_166, G=-1087.165727 a.u., freq(imag)=i44.23
C       -3.552383   -1.682897    0.223030
C       -2.203809   -1.961778    0.086309
C       -1.101337   -1.075822   -0.036012
C       -4.244040   -0.451169    0.277906
C       -1.218583    0.333578   -0.042412
C       -3.723748    0.826291    0.205329
C       -2.374479    1.198938    0.060774
H       -4.189680   -2.562402    0.299760
H       -1.937075   -3.015397    0.069681
H       -5.323171   -0.525717    0.390156
H       -4.435897    1.647818    0.266344
C       -0.490665    2.408576   -0.148133
H        0.247950    3.192915   -0.234296
C       -1.863487    2.520820   -0.011692
H       -2.440347    3.435223    0.032501
N       -0.098111    1.098763   -0.166193
S        0.494970   -1.734620   -0.189845
Ni       1.606346    0.291061   -0.327005
C        3.357505   -0.776192   -0.756523
C        3.733527    0.215769    0.121021
H        3.478866   -0.643966   -1.829044
H        3.192241   -1.791335   -0.409347
H        2.161365    1.656499   -0.457030
H        4.182639    1.120021   -0.278225
C        3.866159    0.021839    1.608460
H        3.343329   -0.876842    1.948629
H        4.929372   -0.074685    1.871569
H        3.472015    0.883033    2.157976

28
Ni-F-t_167, G=-1087.189258 a.u., freq(imag)=i45.96
C       -2.080887   -2.247567    0.125420
C       -1.041373   -1.332217   -0.013606
C       -1.371636    0.056684   -0.012773
C       -2.731844    0.481288    0.124485
C       -3.753199   -0.491438    0.264808
C       -3.420197   -1.830081    0.264388
H       -1.846085   -3.307755    0.125105
C       -2.993473    1.871800    0.112172
H       -4.784174   -0.165680    0.369603
H       -4.198037   -2.581725    0.370807
C       -1.954425    2.763291   -0.027489
C       -0.641987    2.271247   -0.154229
H       -4.018729    2.219530    0.213802
H       -2.120833    3.835309   -0.040618
H        0.194784    2.948061   -0.261784
N       -0.348532    0.970284   -0.148771
S        0.634960   -1.811476   -0.190046
Ni       1.467952    0.300486   -0.330848
C        3.310294   -0.589197   -0.785445
C        3.597005    0.413496    0.116198
H        3.415500   -0.418635   -1.854146
H        3.246274   -1.623391   -0.463975
H        1.932540    1.707715   -0.468300
H        3.968494    1.361279   -0.260621
C        3.746662    0.194202    1.598378
H        3.296152   -0.750751    1.914737
H        4.815075    0.177161    1.858150
H        3.287125    1.007845    2.169282

32
Ni-F-t_168, G=-1126.809082 a.u., freq(imag)=i69.96
C       -3.849942   -1.213764   -0.388336
C       -2.518224   -1.635353   -0.407137
C       -1.359582   -0.872647   -0.225686
C       -4.388766    0.066500   -0.203984
C       -1.269545    0.501330   -0.006106
C       -3.723762    1.271827    0.010929
C       -2.346559    1.496194    0.100119
H       -4.579291   -2.003376   -0.552420
H       -2.364552   -2.694179   -0.597752
H       -5.473203    0.126464   -0.238460
H       -4.351760    2.152945    0.124902
C       -0.335144    2.459162    0.351747
H        0.479320    3.153379    0.503427
C       -1.694935    2.726387    0.328246
H       -2.166152    3.690360    0.462419
N       -0.070355    1.131617    0.152470
S        0.236147   -1.715652   -0.340679
C        0.240843   -2.689876    1.221381
H        1.208160   -3.195574    1.265868
H        0.120855   -2.034109    2.084927
H       -0.552161   -3.438971    1.187548
Ni       1.581995    0.201463    0.042543
C        3.348869   -0.940242    0.144571
C        3.723248    0.110924   -0.660252
H        3.046371   -1.882404   -0.303225
H        3.655936   -0.968597    1.189085
H        2.224420    1.469386    0.314036
H        3.527157    0.024087   -1.730433
C        4.655594    1.221240   -0.262847
H        4.724894    1.334700    0.821909
H        5.653740    0.966152   -0.646237
H        4.371960    2.177777   -0.709088

32
Ni-F-t_169, G=-1126.846636 a.u., freq(imag)=i24.81
C       -2.077697   -2.182646   -0.355865
C       -1.102247   -1.212046   -0.230307
C       -1.456930    0.147809   -0.028267
C       -2.841065    0.484785    0.086535
C       -3.818889   -0.537958   -0.031742
C       -3.446505   -1.844051   -0.254887
H       -1.790650   -3.214720   -0.534142
C       -3.180328    1.840414    0.317798
H       -4.867625   -0.268255    0.052115
H       -4.197224   -2.620996   -0.355329
C       -2.182454    2.781810    0.420989
C       -0.842765    2.379554    0.272132
H       -4.226005    2.119934    0.411468
H       -2.401777    3.828060    0.601978
H       -0.045042    3.108009    0.328270
N       -0.474608    1.114538    0.048668
S        0.635813   -1.637402   -0.324670
C        0.928675   -2.265272    1.383066
H        0.301345   -3.143217    1.547591
H        1.978780   -2.559621    1.439098
H        0.712192   -1.494389    2.124307
Ni       1.369170    0.613557   -0.327952
C        3.202630    0.153882   -1.270870
C        3.604005    0.715694   -0.084543
H        3.097381    0.765620   -2.164394
H        3.234894   -0.922457   -1.418392
H        1.680518    2.033367   -0.393162
H        3.781747    1.787841   -0.055551
C        4.046330   -0.047042    1.128450
H        3.860612   -1.120909    1.038099
H        5.127174    0.099448    1.259212
H        3.569614    0.329729    2.040596

26
Ni-F-t_170, G=-1110.453112 a.u., freq(imag)=i74.97
C       -2.826571   -1.657593    0.003590
C       -1.576531   -1.069448    0.001333
C       -1.413876    0.307656   -0.001795
C       -2.550253    1.169816   -0.000628
C       -3.829912    0.583407   -0.001150
C       -3.954248   -0.803490    0.000240
H       -4.721248    1.205746   -0.001203
H       -4.942556   -1.254620   -0.000034
C       -0.629756    2.353347    0.005829
H        0.124436    3.128643    0.008826
N       -0.246479    1.025184    0.001057
C       -2.002808    2.493843    0.003414
H       -2.550104    3.427247    0.004048
H       -2.941690   -2.736026    0.007411
Cl      -0.041404   -1.986371    0.010457
Ni       1.367280    0.091413    0.002913
C        3.050390   -1.169022    0.161152
C        3.549694   -0.056553   -0.465934
H        2.710462   -2.020726   -0.421295
H        3.225665   -1.338988    1.221956
H        1.970587    1.395643    0.066041
H        3.496035   -0.010819   -1.553474
C        4.458272    0.953011    0.187419
H        4.341148    0.959861    1.274625
H        5.498291    0.682323   -0.043330
H        4.287950    1.964343   -0.191109

26
Ni-F-t_171, G=-750.086764 a.u., freq(imag)=i45.28
C       -2.483785   -1.931065    0.066921
C       -1.334113   -1.179874    0.018058
C       -1.354165    0.201015   -0.003710
C       -2.578739    0.919881    0.024983
C       -3.773521    0.168595    0.073715
C       -3.713773   -1.221812    0.092512
H       -4.739497    0.666421    0.097788
H       -4.635564   -1.795443    0.129477
C       -0.799734    2.317293   -0.043938
H       -0.139341    3.173719   -0.074242
N       -0.273284    1.043467   -0.043594
C       -2.183042    2.297833   -0.003246
H       -2.830192    3.164957    0.005986
H       -2.450511   -3.014862    0.084852
F       -0.046045   -1.729654   -0.008107
Ni       1.318701    0.107630   -0.088877
C        2.819580   -1.347382   -0.015358
C        3.528209   -0.245759   -0.405155
H        2.394325   -2.028364   -0.749330
H        2.838475   -1.689900    1.018121
H        1.977407    1.385862   -0.166003
H        3.608474   -0.031029   -1.469929
C        4.430521    0.550433    0.498713
H        4.190462    0.391025    1.553746
H        5.468190    0.230231    0.330467
H        4.376932    1.621425    0.284763

34
Ni-F-t_172, G=-784.756564 a.u., freq(imag)=i52.60
C        2.703464   -1.307858    0.253113
C        1.417858   -0.818030    0.058549
C        1.227529    0.553172   -0.014777
C        2.284041    1.498156    0.093070
C        3.583527    0.990839    0.292862
C        3.773777   -0.387921    0.370376
H        2.903317   -2.374228    0.315154
H        4.436684    1.658892    0.386006
H        4.776437   -0.778405    0.524227
C        0.286821    2.500064   -0.225608
H       -0.505907    3.225206   -0.371266
C        0.256872   -2.457892   -1.314029
H       -0.682417   -3.000765   -1.435468
H        0.423065   -1.820401   -2.184482
H        1.087207   -3.170655   -1.229536
N        0.011824    1.150803   -0.204021
N        0.177514   -1.601820   -0.097808
C       -0.060406   -2.449341    1.101983
H       -1.001119   -2.989781    0.979769
H        0.759827   -3.165794    1.239144
H       -0.120785   -1.807294    1.982839
C        1.636545    2.767302   -0.048909
H        2.094543    3.747758   -0.026341
Ni      -1.331607   -0.242574   -0.320152
C       -2.769902    1.190771   -0.785077
C       -3.416380    0.307745    0.051048
H       -2.879082    1.115132   -1.864393
H       -2.360522    2.116162   -0.398615
H       -2.219077   -1.425894   -0.421871
H       -4.061860   -0.447082   -0.387057
C       -3.563176    0.509975    1.536133
H       -2.843082    1.238625    1.919714
H       -4.576328    0.876383    1.755144
H       -3.434691   -0.430559    2.081680

28
Ni-F-t_173, G=-764.195202 a.u., freq(imag)=i179.91
C       -3.366875   -1.793833    0.191157
C       -2.012723   -2.034384    0.094859
C       -0.946713   -1.086997   -0.010645
C       -4.114408   -0.584534    0.215417
C       -1.159966    0.320448   -0.031260
C       -3.661750    0.716977    0.146312
C       -2.323450    1.151297    0.033659
H       -3.979312   -2.691828    0.261177
H       -1.683116   -3.070352    0.096869
H       -5.190971   -0.713285    0.300131
H       -4.417915    1.499960    0.182257
C       -0.444840    2.390465   -0.141519
H        0.283067    3.187388   -0.218208
C       -1.825562    2.483180   -0.040154
H       -2.414144    3.391279   -0.020631
O        0.275478   -1.488355   -0.092788
N       -0.041789    1.085613   -0.135809
Ni       1.515404    0.006063   -0.228182
C        3.036235   -1.308005   -0.348771
C        3.696722   -0.092172   -0.231678
H        2.897251   -1.775510   -1.320521
H        2.893510   -1.948286    0.518581
H        2.385953    1.201174   -0.337248
H        4.089640    0.364046   -1.138186
C        4.333643    0.375931    1.056881
H        3.817287   -0.034314    1.929671
H        5.376104    0.030785    1.084493
H        4.338148    1.466497    1.138138

30
Ni-F-t_174, G=-765.340612 a.u., freq(imag)=i67.31
C        2.580397    1.664084   -0.107748
C        1.376322    0.983195   -0.046068
C        1.373120   -0.403979   -0.000362
C        2.558158   -1.179747   -0.015046
C        3.786943   -0.486470   -0.083949
C        3.779699    0.902592   -0.129266
H        4.731441   -1.024596   -0.097320
H        4.723266    1.439380   -0.180985
C        0.717611   -2.488148    0.122098
H        0.017623   -3.310768    0.187730
N        0.254968   -1.189964    0.083593
O        0.079192    1.521254   -0.016858
C        2.099790   -2.536546    0.064826
H        2.705754   -3.433102    0.080204
C       -0.015163    2.918999    0.257080
H       -1.071027    3.154103    0.387329
H        0.532697    3.162538    1.173946
H        0.389750    3.501194   -0.578370
H        2.629283    2.746940   -0.144156
Ni      -1.311378   -0.197167    0.041676
C       -2.931181    1.118118    0.041899
C       -3.437656   -0.008173   -0.556830
H       -2.506933    1.908802   -0.569700
H       -3.181915    1.366620    1.071778
H       -1.956040   -1.474098    0.197174
H       -3.313035   -0.119091   -1.633763
C       -4.434890   -0.939020    0.082903
H       -4.397669   -0.884115    1.174477
H       -5.443421   -0.645473   -0.241179
H       -4.278392   -1.977374   -0.221596

30
Ni-F-t_175, G=-765.324647 a.u., freq(imag)=i80.08
C       -2.579487   -1.115979    0.043416
C       -1.418742   -0.364232   -0.028927
C       -1.275269    1.028276   -0.031872
C       -2.520422    1.695682    0.062717
C       -3.730328    0.972970    0.129370
C       -3.804342   -0.419169    0.122062
H       -2.552600    2.779537    0.083652
H       -4.654027    1.543523    0.195643
H       -4.756134   -0.936386    0.182116
C        0.133568    2.973251   -0.086514
H        1.169410    3.248673   -0.286835
H       -0.498047    3.460574   -0.846539
H       -0.149188    3.396366    0.892744
C       -0.773127   -2.478200   -0.049508
H       -0.021462   -3.250973   -0.082880
N       -0.008811    1.529341   -0.135719
O       -0.296582   -1.172472   -0.087022
C       -2.125679   -2.495091    0.025374
H       -2.736961   -3.386692    0.066973
Ni       1.322982    0.203248   -0.049162
C        2.605840   -1.471726    0.014219
C        3.440332   -0.464323   -0.391330
H        2.094288   -2.088395   -0.719773
H        2.624448   -1.835728    1.039751
H        2.240890    1.293302    0.163825
H        3.512444   -0.249873   -1.456837
C        4.504749    0.155368    0.476747
H        4.274774    0.042202    1.539929
H        5.459143   -0.351760    0.276392
H        4.641292    1.218120    0.260058

34
Ni-F-t_176, G=-1071.401246 a.u., freq(imag)=i47.16
C       -2.969853    0.953511    0.268912
C       -1.622232    0.637617    0.083477
C       -1.258185   -0.712159   -0.020229
C       -2.210938   -1.772166    0.054449
C       -3.560592   -1.425969    0.242885
C       -3.923888   -0.081873    0.347473
H       -3.293842    1.988383    0.353590
H       -4.325809   -2.196565    0.307556
H       -4.969602    0.177074    0.492873
C       -0.126142   -2.560436   -0.248397
H        0.734243   -3.203294   -0.389992
C       -0.412795    2.852909   -1.462569
H        0.452567    3.516048   -1.555770
H       -0.520039    2.283579   -2.389937
H       -1.315872    3.452835   -1.307651
N        0.019521   -1.189681   -0.203307
C       -0.082895    2.783982    1.414388
H        0.786456    3.444529    1.341325
H       -0.992343    3.389075    1.494377
H        0.015005    2.171867    2.315169
C       -1.440572   -2.966931   -0.097630
H       -1.799078   -3.988247   -0.096685
P       -0.155754    1.680949   -0.061922
Ni       1.419236    0.173033   -0.306902
C        2.919345   -1.242422   -0.871193
C        3.533288   -0.454943    0.064276
H        3.030650   -1.037877   -1.933524
H        2.491153   -2.198992   -0.598087
H        2.233181    1.417450   -0.366449
H        4.151456    0.372503   -0.271405
C        3.622522   -0.792696    1.528237
H        2.927108   -1.591493    1.802632
H        4.642835   -1.121857    1.771222
H        3.410598    0.083057    2.151508

28
Ni-F-t_177, G=-1087.165727 a.u., freq(imag)=i44.23
C       -3.552383   -1.682897    0.223030
C       -2.203809   -1.961778    0.086309
C       -1.101337   -1.075822   -0.036012
C       -4.244040   -0.451169    0.277906
C       -1.218583    0.333578   -0.042412
C       -3.723748    0.826291    0.205329
C       -2.374479    1.198938    0.060774
H       -4.189680   -2.562402    0.299760
H       -1.937075   -3.015397    0.069681
H       -5.323171   -0.525717    0.390156
H       -4.435897    1.647818    0.266344
C       -0.490665    2.408576   -0.148133
H        0.247949    3.192915   -0.234296
C       -1.863487    2.520820   -0.011692
H       -2.440347    3.435223    0.032501
N       -0.098111    1.098763   -0.166193
S        0.494970   -1.734620   -0.189845
Ni       1.606346    0.291061   -0.327005
C        3.357505   -0.776192   -0.756523
C        3.733527    0.215769    0.121021
H        3.478866   -0.643966   -1.829044
H        3.192241   -1.791335   -0.409347
H        2.161365    1.656499   -0.457030
H        4.182639    1.120021   -0.278225
C        3.866159    0.021839    1.608460
H        3.343329   -0.876842    1.948628
H        4.929372   -0.074686    1.871569
H        3.472015    0.883032    2.157976

30
Ni-F-t_178, G=-1088.336693 a.u., freq(imag)=i39.83
C        2.588069    1.748449   -0.202200
C        1.403555    1.016717   -0.205329
C        1.451492   -0.364915   -0.026111
C        2.677262   -1.064239    0.176868
C        3.863681   -0.309560    0.195239
C        3.808740    1.072419    0.007796
H        4.825117   -0.794537    0.347872
H        4.730043    1.648729    0.015956
C        0.923703   -2.481983    0.177569
H        0.272142   -3.344811    0.214431
N        0.385177   -1.225608   -0.024260
C        2.298265   -2.439895    0.309545
H        2.950476   -3.286762    0.478582
H        2.576744    2.823343   -0.359186
S       -0.243872    1.666716   -0.458886
C       -0.618287    2.365868    1.201955
H       -1.661517    2.694437    1.201177
H       -0.461606    1.608942    1.972708
H        0.028748    3.226662    1.382958
Ni      -1.310722   -0.514868   -0.370098
C       -3.104665    0.377400   -1.019033
C       -3.486476   -0.574016   -0.103551
H       -3.109798    0.162065   -2.084981
H       -3.054568    1.426552   -0.741194
H       -1.743456   -1.905782   -0.365756
H       -3.807346   -1.544413   -0.470911
C       -3.798195   -0.295555    1.342696
H       -3.427878    0.683602    1.661553
H       -4.886910   -0.313484    1.492323
H       -3.367107   -1.060588    1.996535

34
Ni-F-t_179, G=-805.004025 a.u., freq(imag)=i42.55
C        2.394425    1.411229    0.112329
C        1.317132    0.533509   -0.003483
C        1.381041   -0.843579    0.056712
C        2.652271   -1.385755    0.257532
C        3.769512   -0.537486    0.384877
C        3.665194    0.852325    0.315035
H        2.794001   -2.460114    0.315875
H        4.744399   -0.988016    0.540901
H        4.546099    1.477859    0.414352
C       -0.133484   -2.442583    1.095159
H       -1.080313   -2.966187    0.958984
H        0.671582   -3.174538    1.222570
H       -0.188408   -1.811620    1.984116
C        0.489830    2.579435   -0.210462
H       -0.325809    3.267112   -0.364705
N        0.123619   -1.584165   -0.106077
C        0.188170   -2.440201   -1.336378
H        1.003887   -3.166611   -1.252367
H       -0.759469   -2.967452   -1.451425
H        0.360638   -1.806162   -2.208004
O        0.137467    1.220091   -0.198393
C        1.818347    2.735118   -0.027621
H        2.338778    3.682371    0.002673
Ni      -1.347280   -0.224707   -0.315559
C       -2.788818    1.218147   -0.755228
C       -3.526722    0.358130    0.022725
H       -2.845841    1.172920   -1.841168
H       -2.384469    2.128033   -0.318349
H       -2.246067   -1.351478   -0.426311
H       -4.132279   -0.395241   -0.475925
C       -3.759317    0.514505    1.495927
H       -3.085526    1.245573    1.951851
H       -4.791913    0.858165    1.647927
H       -3.665996   -0.441149    2.021592

28
Ni-F-t_180, G=-784.409474 a.u., freq(imag)=i56.09
C       -3.198950   -1.980645    0.161616
C       -1.836486   -2.106639    0.025567
C       -0.844511   -1.073781   -0.069100
C       -4.044917   -0.831230    0.248584
C       -1.222033    0.302021   -0.024178
C       -3.711769    0.499895    0.219006
C       -2.398556    1.031588    0.091474
H       -3.735639   -2.925235    0.211041
H       -1.422324   -3.110122   -0.020749
H       -5.103253   -1.054443    0.351916
H       -4.518953    1.222789    0.299515
C       -0.659753    2.460015   -0.077114
H        0.073710    3.247694   -0.149278
C       -2.005072    2.422058    0.054369
H       -2.663684    3.277041    0.118924
O        0.393215   -1.350784   -0.195171
O       -0.156154    1.173165   -0.125899
Ni       1.590272    0.189699   -0.325883
C        3.150604   -1.025103   -0.757579
C        3.769032   -0.057001    0.017785
H        3.232813   -0.990993   -1.842422
H        2.825505   -1.964787   -0.318240
H        2.386072    1.417451   -0.429300
H        4.327891    0.726181   -0.488826
C        3.992240   -0.166874    1.498195
H        3.366355   -0.936335    1.958647
H        5.044722   -0.434626    1.666687
H        3.823711    0.788950    2.003602

26
Ni-F-t_181, G=-745.930131 a.u., freq(imag)=i88.47
C       -1.090713    2.355703   -0.117987
C       -2.421170    2.148843    0.037128
C       -2.642673    0.713048    0.113037
C       -1.378521    0.161909   -0.006383
C       -3.712429   -0.193032    0.260989
C       -0.989537   -1.176277   -0.007564
C       -2.079812   -2.056700    0.140015
C       -3.392716   -1.553882    0.270070
H       -4.739244    0.142738    0.362476
H       -0.473477    3.233918   -0.219480
H       -3.166587    2.931148    0.090945
H       -4.200344   -2.273512    0.382392
O       -0.407537    1.142089   -0.148758
O        0.294549   -1.463309   -0.139236
H       -1.898923   -3.127407    0.152830
Ni       1.326226    0.141818   -0.321435
C        2.911489   -1.054100   -0.639122
C        3.479973    0.081993   -0.077602
H        2.948796   -1.213460   -1.714400
H        2.648701   -1.912291   -0.028866
H        2.091681    1.410935   -0.459850
H        4.001591    0.774091   -0.733888
C        3.795218    0.218544    1.390511
H        3.199661   -0.468509    1.998340
H        4.857416   -0.014385    1.549634
H        3.625652    1.239304    1.745447

26
Ni-F-t_182, G=-1130.677106 a.u., freq(imag)=i63.82
C        0.413024    2.311244   -0.205203
C        1.730511    2.540601   -0.036430
C        2.383640    1.252041    0.093277
C        1.356750    0.313038   -0.012795
C        3.692971    0.780945    0.277466
C        1.560656   -1.049797    0.045527
C        2.851193   -1.526521    0.225659
C        3.903519   -0.596086    0.341516
H        4.526406    1.469688    0.366210
H       -0.441550    2.951213   -0.350344
H        2.198073    3.515231   -0.009508
H        4.910148   -0.975679    0.482731
O        0.134280    0.929157   -0.192498
H        3.046317   -2.592199    0.274475
Cl       0.131098   -2.083993   -0.128977
Ni      -1.454582   -0.397780   -0.367074
C       -2.890917    0.990407   -0.737683
C       -3.571251    0.142903    0.122719
H       -3.058261    0.933372   -1.811740
H       -2.466232    1.914720   -0.351941
H       -2.399986   -1.471495   -0.569574
H       -4.240851   -0.596822   -0.311507
C       -3.672868    0.321858    1.606575
H       -2.950351    1.044160    1.996607
H       -4.684149    0.686593    1.836712
H       -3.557542   -0.630123    2.134778

26
Ni-F-t_183, G=-770.305264 a.u., freq(imag)=i76.28
C        0.557805    2.275047   -0.104805
C        1.892402    2.373171    0.071764
C        2.429096    1.024676    0.137633
C        1.317316    0.201504   -0.010830
C        3.680250    0.402132    0.293417
C        1.382120   -1.170631   -0.020332
C        2.595050   -1.807169    0.128195
C        3.739390   -0.992267    0.287079
H        4.585473    0.987330    0.414132
H       -0.237780    2.994354   -0.213881
H        2.444331    3.300163    0.145333
H        4.700346   -1.481699    0.405554
O        0.154489    0.924012   -0.158542
H        2.664388   -2.889169    0.121119
F        0.162152   -1.822023   -0.195119
Ni      -1.392574   -0.454337   -0.395446
C       -2.875224    0.868312   -0.703383
C       -3.521272   -0.078782    0.084988
H       -3.035384    0.884077   -1.780036
H       -2.500264    1.782794   -0.246725
H       -2.285905   -1.557274   -0.653604
H       -4.158459   -0.807137   -0.412693
C       -3.651466   -0.012056    1.576137
H       -2.961405    0.704087    2.030848
H       -4.678527    0.301996    1.811641
H       -3.512838   -0.995615    2.036026

30
Ni-F-t_184, G=-785.579733 a.u., freq(imag)=i61.40
C       -0.511740   -2.469183   -0.164819
C       -1.844829   -2.601787    0.003329
C       -2.408276   -1.268068    0.113817
C       -1.318542   -0.414810   -0.001337
C       -3.675401   -0.682505    0.285962
C       -1.372202    0.965267    0.030789
C       -2.622583    1.546698    0.198474
C       -3.753534    0.707475    0.325021
H       -4.568926   -1.289404    0.383315
H        0.297310   -3.169347   -0.296151
H       -2.377861   -3.541745    0.042485
H       -4.722024    1.179166    0.455833
O       -0.139999   -1.112254   -0.170024
O       -0.135608    1.589073   -0.116610
H       -2.747359    2.622552    0.232298
C       -0.112460    3.040172   -0.167680
H       -0.714638    3.380604   -1.013518
H       -0.498701    3.438789    0.773466
H        0.928733    3.320400   -0.302608
Ni       1.370540    0.296360   -0.334130
C        2.814325   -1.086703   -0.713629
C        3.533916   -0.167962    0.032202
H        2.901375   -1.103661   -1.798513
H        2.435727   -1.986989   -0.234090
H        2.295152    1.397342   -0.495154
H        4.155802    0.548013   -0.501088
C        3.756703   -0.250602    1.512632
H        3.073205   -0.949090    2.003224
H        4.785317   -0.598804    1.682511
H        3.674349    0.731584    1.988147

32
Ni-F-t_185, G=-1090.392587 a.u., freq(imag)=i54.71
C        3.577224    1.644567    0.179597
C        2.230564    1.872431    0.051977
C        1.130981    0.949638   -0.044142
C        4.325443    0.424431    0.256779
C        1.373140   -0.459494   -0.012682
C        3.862383   -0.859437    0.219448
C        2.497992   -1.268025    0.092867
H        4.186342    2.543985    0.231160
H        1.946401    2.920018    0.018303
H        5.400210    0.548915    0.357030
H        4.591039   -1.662282    0.291713
C        0.692708   -2.606601   -0.069937
H       -0.085146   -3.348633   -0.141917
C        2.033394   -2.635437    0.053633
H        2.651083   -3.520781    0.112078
O        0.256972   -1.284471   -0.111739
P       -0.532683    1.419317   -0.211208
C       -0.674830    3.261974   -0.234904
H       -1.733625    3.511822   -0.350005
H       -0.320913    3.709059    0.699276
H       -0.133087    3.697378   -1.080278
Ni      -1.645050   -0.626317   -0.314715
C       -3.526448   -0.017041   -0.893190
C       -3.701222   -0.552148    0.371772
H       -3.714682   -0.621568   -1.777091
H       -3.484051    1.058493   -1.038936
H       -2.079601   -2.018789   -0.488569
H       -3.996901   -1.596099    0.447481
C       -3.780417    0.243359    1.639934
H       -3.430448    1.271021    1.512276
H       -4.830670    0.271151    1.964511
H       -3.215548   -0.230111    2.450114

34
Ni-F-t_186, G=-1091.627643 a.u., freq(imag)=i89.96
C       -2.622542   -1.476385    0.022381
C       -1.528146   -0.611492   -0.004687
C       -1.570367    0.772756    0.055880
C       -2.856803    1.323936    0.155437
C       -3.992116    0.495296    0.188517
C       -3.896048   -0.896678    0.123191
H       -2.986323    2.401016    0.207894
H       -4.972465    0.954578    0.266601
H       -4.789614   -1.512130    0.149432
C        0.161513    2.670097    1.476263
H        1.115319    3.207977    1.476410
H       -0.651441    3.403014    1.486908
H        0.103977    2.061413    2.382988
C       -0.732304   -2.697091   -0.146089
H        0.087360   -3.391888   -0.228992
C       -0.006696    2.763353   -1.429515
H       -0.815435    3.489669   -1.301508
H        0.941584    3.305675   -1.503718
H       -0.165481    2.212161   -2.360563
O       -0.350289   -1.342708   -0.107264
C       -2.072987   -2.815659   -0.070606
H       -2.620019   -3.748247   -0.080135
P        0.061014    1.585419   -0.012476
Ni       1.395300   -0.389735   -0.167014
C        3.183704    0.590616   -0.529532
C        3.502503   -0.260725    0.515286
H        2.957100    1.633113   -0.335880
H        3.484299    0.340470   -1.546019
H        2.036076   -1.700910   -0.314782
H        3.310242    0.096457    1.529225
C        4.400549   -1.461788    0.420138
H        4.490592   -1.833021   -0.603510
H        5.397343   -1.149318    0.763640
H        4.074035   -2.274509    1.073670

28
Ni-F-t_187, G=-1107.374789 a.u., freq(imag)=i50.59
C       -3.533855   -1.735315    0.191431
C       -2.184660   -1.986030    0.054447
C       -1.084249   -1.079462   -0.051548
C       -4.255911   -0.511448    0.266853
C       -1.295088    0.319602   -0.024903
C       -3.771474    0.773193    0.220011
C       -2.412247    1.157462    0.084808
H       -4.154012   -2.626543    0.250538
H       -1.896512   -3.033073    0.019922
H       -5.332229   -0.614989    0.374167
H       -4.490898    1.584356    0.292316
C       -0.573483    2.442021   -0.098065
H        0.221509    3.166070   -0.179082
C       -1.914718    2.510299    0.034289
H       -2.507333    3.412740    0.091065
O       -0.169625    1.117755   -0.134934
S        0.502288   -1.705994   -0.217427
Ni       1.647545    0.305265   -0.333079
C        3.408778   -0.625134   -0.834201
C        3.779268    0.226976    0.194008
H        3.564728   -0.332439   -1.870529
H        3.262139   -1.684881   -0.644056
H        2.248605    1.647121   -0.453983
H        4.227507    1.182125   -0.066489
C        3.879175   -0.173514    1.636240
H        3.356583   -1.110475    1.847148
H        4.941915   -0.306005    1.884575
H        3.497908    0.610525    2.298719

26
Ni-F-t_188, G=-1068.921496 a.u., freq(imag)=i66.56
C        0.666685    2.324393    0.039223
C        2.012841    2.449732    0.014036
C        2.567318    1.111164   -0.012940
C        1.465128    0.256719   -0.001155
C        3.845711    0.528967   -0.039672
C        1.481146   -1.130356   -0.001711
C        2.771512   -1.683058   -0.026765
C        3.916513   -0.864340   -0.047284
H        4.744797    1.136989   -0.051905
H       -0.140094    3.038238    0.074734
H        2.555381    3.385434    0.018619
H        4.892069   -1.343076   -0.067023
O        0.285241    0.986025    0.025918
H        2.882972   -2.763249   -0.027873
S       -0.041613   -2.029743    0.038365
Ni      -1.394180   -0.275441    0.040992
C       -2.686299    1.393862    0.149471
C       -3.440874    0.454547   -0.505888
H       -2.097875    2.107264   -0.419896
H       -2.858112    1.618845    1.200413
H       -2.326944   -1.368792    0.156446
H       -3.350088    0.385865   -1.589716
C       -4.615124   -0.269540    0.099273
H       -4.558353   -0.289903    1.191240
H       -5.536861    0.256684   -0.186956
H       -4.693330   -1.296826   -0.266577

30
Ni-F-t_189, G=-1108.575933 a.u., freq(imag)=i48.14
C       -0.412744   -2.483165    0.085654
C       -1.731367   -2.702104    0.263750
C       -2.393816   -1.414662    0.196259
C       -1.375854   -0.484936   -0.022375
C       -3.709280   -0.934764    0.286638
C       -1.563081    0.879116   -0.164622
C       -2.880151    1.341479   -0.091736
C       -3.930595    0.435723    0.143150
H       -4.540052   -1.611954    0.456195
H        0.447843   -3.130420    0.049990
H       -2.190969   -3.667952    0.421964
H       -4.943992    0.819419    0.202089
O       -0.145943   -1.114143   -0.093507
H       -3.095414    2.397563   -0.221166
S       -0.121165    1.882560   -0.518980
C        0.116144    2.808054    1.057112
H        1.037468    3.383270    0.943109
H       -0.727308    3.488862    1.185217
H        0.192530    2.125307    1.903895
Ni       1.416360    0.218199   -0.459092
C        2.841908   -1.275021   -0.752732
C        3.579915   -0.382413   -0.012412
H        2.920649   -1.295355   -1.838211
H        2.411702   -2.149460   -0.271054
H        2.332794    1.306993   -0.724318
H        4.209811    0.328411   -0.542846
C        3.768275   -0.443587    1.473473
H        3.072729   -1.135512    1.957067
H        4.792104   -0.785183    1.679784
H        3.672080    0.546303    1.931630

32
Ni-F-t_190, G=-800.038571 a.u., freq(imag)=i48.78
C       -2.411994    1.866118    0.251184
C       -1.717179    3.028725    0.201341
C       -0.207269    1.374760   -0.063681
H       -2.055873    4.050020    0.284598
N       -0.374369    2.710102    0.008590
N       -1.469382    0.856542    0.086151
C        0.675985    3.724980   -0.100316
H        0.483835    4.360432   -0.968692
H        0.690346    4.335309    0.806260
H        1.632356    3.219956   -0.220276
H       -3.466023    1.685539    0.385212
C       -1.633083   -0.542144    0.052486
C       -2.868422   -1.162538    0.207635
N       -0.477463   -1.212612   -0.143524
C       -2.913379   -2.554313    0.156995
H       -3.769755   -0.582094    0.363960
C       -0.544154   -2.555688   -0.186832
C       -1.731562   -3.265643   -0.043306
H       -3.860709   -3.070944    0.273529
H        0.390176   -3.078787   -0.343914
H       -1.721996   -4.348654   -0.089192
Ni       1.126872    0.077504   -0.312475
C        2.578244   -1.368396   -0.923901
C        3.268525   -0.686708    0.039319
H        2.680884   -1.105498   -1.974925
H        2.153235   -2.341880   -0.702888
H        2.035327    1.208325   -0.400215
H        3.900493    0.143908   -0.263538
C        3.385573   -1.107157    1.474940
H        2.702489   -1.923735    1.727056
H        4.412949   -1.445763    1.665833
H        3.200640   -0.266434    2.152777

34
Ni-F-t_191, G=-876.249042 a.u., freq(imag)=i42.66
C       -2.309657    1.393626    0.151878
C       -1.845386    2.686424    0.119881
C       -0.020139    1.353533   -0.113046
H       -2.371152    3.625323    0.195755
N       -0.464059    2.629796   -0.041144
N       -1.158755    0.616032    0.005684
C        0.379480    3.824731   -0.123046
H        0.082453    4.425359   -0.986459
H        0.270223    4.414390    0.790618
H        1.414213    3.505863   -0.235692
C       -1.146996   -0.762648   -0.024354
C       -2.369366   -1.441325    0.103355
N        0.067710   -1.314421   -0.180238
C       -2.285723   -2.844692    0.062285
C        0.104384   -2.657274   -0.215299
C       -1.042922   -3.448829   -0.097547
H       -3.185945   -3.445429    0.153872
H        1.077838   -3.115348   -0.343264
H       -0.949499   -4.528410   -0.134106
C       -3.583359   -0.659698    0.260894
H       -4.524655   -1.190661    0.360211
C       -3.560579    0.701868    0.284043
H       -4.472184    1.277148    0.400435
Ni       1.497030    0.240543   -0.316008
C        3.118078   -1.034382   -0.847846
C        3.686954   -0.245196    0.113199
H        3.228152   -0.795545   -1.903719
H        2.789592   -2.040002   -0.604451
H        2.236108    1.487280   -0.404830
H        4.227660    0.644406   -0.199336
C        3.804430   -0.606041    1.565369
H        3.210087   -1.487333    1.824417
H        4.856707   -0.820417    1.796596
H        3.504093    0.227744    2.209489

30
Ni-F-t_192, G=-761.513713 a.u., freq(imag)=i48.27
C        2.983522    0.641875    0.278180
C        0.682461    1.711116    0.074313
C        0.795757    3.082365    0.219333
C        3.365771   -0.665556    0.210191
C        1.126625   -0.605432   -0.070346
H        4.341210   -1.119180    0.292958
N        2.218374   -1.416004   -0.003524
N        1.615546    0.653088    0.104523
C        2.210467   -2.865164   -0.142060
H        2.794731   -3.165734   -1.017784
H        2.635297   -3.331780    0.752433
H        1.176857   -3.185524   -0.267287
C       -1.345413    2.456076   -0.138464
H       -2.415477    2.434687   -0.298214
C       -0.535089    3.563447    0.079113
H       -0.855576    4.596349    0.128997
H        3.557808    1.541600    0.431613
H        1.692934    3.659989    0.401201
N       -0.599691    1.303588   -0.141596
Ni      -0.752222   -0.659039   -0.317914
C       -2.806116   -0.490306   -0.859324
C       -2.763256   -1.568963   -0.019075
H       -2.775042   -0.619830   -1.938599
H       -3.087273    0.488659   -0.491149
H       -0.596032   -2.124740   -0.430202
H       -2.716358   -2.565660   -0.447575
C       -3.041790   -1.501837    1.459070
H       -3.018680   -0.472200    1.828228
H       -4.035522   -1.923135    1.668067
H       -2.313895   -2.090830    2.027491

32
Ni-F-t_193, G=-837.716498 a.u., freq(imag)=i31.68
C       -2.522817    0.884365    0.150962
C       -1.022527   -1.000324   -0.015372
C       -2.038990   -1.941087    0.104199
C       -3.364028   -1.417031    0.259031
C       -3.605148   -0.053016    0.282450
C       -2.272508    2.251252    0.111090
C       -0.246227    1.225516   -0.119698
H       -4.211169   -2.091233    0.360533
H       -4.614939    0.324508    0.399174
H       -2.937331    3.097204    0.181382
N       -0.896895    2.419483   -0.052913
N       -1.256158    0.335928    0.006829
C       -0.247294    3.719113   -0.142776
H       -0.627118    4.273609   -1.006674
H       -0.433669    4.299095    0.766605
H        0.823903    3.554491   -0.258349
C        0.029348   -2.841689   -0.143926
H        0.871940   -3.513881   -0.250456
C       -1.308985   -3.181359    0.016336
H       -1.707990   -4.186414    0.062080
N        0.219804   -1.459590   -0.163382
Ni       1.401880    0.228189   -0.308990
C        3.049461   -1.049376   -0.715898
C        3.594080   -0.001974   -0.022899
H        3.064424   -1.072153   -1.802931
H        2.777082   -1.969740   -0.210716
H        2.026731    1.553001   -0.418830
H        4.061604    0.804675   -0.580794
C        3.853106   -0.011120    1.460999
H        3.304180   -0.814241    1.961949
H        4.926272   -0.160131    1.646930
H        3.571369    0.941557    1.921084

29
Ni-F-t_194, G=-744.311807 a.u., freq(imag)=i64.57
C        1.480707   -1.052710    0.077498
C        2.407677   -2.090004    0.256738
C        1.686499   -3.289822    0.131795
C        0.354038   -2.936624   -0.117941
N        0.228858   -1.588151   -0.150900
H        3.467681   -1.984984    0.452024
H        2.077486   -4.296135    0.210351
H       -0.503457   -3.577162   -0.272410
C        1.572887    0.372251    0.074080
C        2.771453    1.092366    0.270326
N        0.389080    1.032669   -0.147298
C        2.760916    2.473419    0.227614
H        3.689693    0.543242    0.449103
C        0.408526    2.376757   -0.192177
C        1.551432    3.141815   -0.013996
H        3.680678    3.032910    0.376143
H       -0.539850    2.865495   -0.384614
H        1.495718    4.223707   -0.063553
Ni      -1.138785   -0.329959   -0.375769
C       -2.612459    1.085987   -0.784125
C       -3.212499    0.178036    0.058718
H       -2.762539    1.032639   -1.859973
H       -2.245918    2.026179   -0.388250
H       -1.989317   -1.495510   -0.592780
H       -3.850409   -0.589948   -0.368065
C       -3.316354    0.346204    1.551205
H       -2.627639    1.109698    1.925642
H       -4.340710    0.645559    1.815591
H       -3.107928   -0.594523    2.071303

29
Ni-F-t_195, G=-764.553449 a.u., freq(imag)=i48.69
C       -0.821500    2.676202   -0.087214
C        0.202845    3.537905    0.130568
C        1.394380    2.753112    0.246466
C        1.031206    1.446918    0.092159
O       -0.341413    1.381251   -0.112845
H       -1.880709    2.795483   -0.243550
H        0.126477    4.613693    0.199218
H        2.393820    3.125842    0.420634
C        1.706859    0.166821    0.076484
C        3.089740    0.048092    0.257377
N        0.920441   -0.926071   -0.131468
C        3.672838   -1.212564    0.221354
H        3.689745    0.936153    0.421578
C        1.498622   -2.146578   -0.166235
C        2.863973   -2.330800    0.004632
H        4.743856   -1.322279    0.359351
H        0.834504   -2.983549   -0.336144
H        3.278623   -3.331819   -0.032423
Ni      -0.969326   -0.578951   -0.352618
C       -2.934667   -0.062380   -0.774054
C       -3.126668   -1.194805   -0.017288
H       -2.976399   -0.106564   -1.860676
H       -3.055593    0.915540   -0.314142
H       -1.178946   -1.989037   -0.563012
H       -3.274768   -2.140105   -0.534384
C       -3.385309   -1.211388    1.459708
H       -3.179161   -0.247133    1.933007
H       -4.444204   -1.455510    1.622785
H       -2.801807   -1.990802    1.960369

31
Ni-F-t_196, G=-840.741363 a.u., freq(imag)=i192.47
C        3.536787    1.250339    0.183071
C        2.176959    1.592122    0.091726
C        1.118980    0.678339   -0.000619
C        4.106331   -0.026008    0.199264
C        1.059169   -0.699411   -0.032711
C        3.514254   -1.300213    0.130589
C        2.162732   -1.639829    0.026056
H        4.233421    2.082438    0.248902
H        5.190091   -0.036042    0.277128
H        4.209760   -2.136289    0.163080
O       -0.082991    1.341355   -0.074825
N       -0.124510   -1.340158   -0.132353
C        0.171119   -2.684730   -0.141588
H       -0.624983   -3.413061   -0.216637
C        0.212783    2.705493   -0.030414
C        1.543950    2.898801    0.069093
H        2.043561    3.856179    0.121365
H       -0.639062    3.364935   -0.081847
C        1.534036   -2.913625   -0.047703
H        2.024369   -3.877065   -0.033973
Ni      -1.626267   -0.157302   -0.219788
C       -3.139084    1.170713   -0.338326
C       -3.866053   -0.009280   -0.236479
H       -2.999788    1.638768   -1.312052
H       -3.032190    1.810522    0.537779
H       -2.542888   -1.283002   -0.332461
H       -4.230989   -0.460240   -1.158154
C       -4.530102   -0.477535    1.031560
H       -4.044742   -0.072690    1.923770
H       -5.569382   -0.122913    1.017409
H       -4.557383   -1.567859    1.103710

27
Ni-F-t_197, G=-726.036706 a.u., freq(imag)=i68.08
C        0.721813    2.659733    0.041675
C        2.047030    2.934746   -0.021863
C        2.747686    1.683882   -0.068225
C        1.808158    0.689705   -0.027724
O        0.543170    1.282240    0.036045
H       -0.171299    3.257208    0.111099
H        2.487161    3.922647   -0.030822
H        3.816696    1.538632   -0.121445
C        1.755544   -0.738587   -0.021621
C        2.740274   -1.726411   -0.052161
N        0.505112   -1.333419    0.040392
C        2.064001   -2.965224   -0.007540
H        3.809525   -1.563262   -0.098719
C        0.701798   -2.683051    0.048797
H        2.513345   -3.949976   -0.014842
H       -0.138121   -3.362028    0.092833
Ni      -0.965789   -0.193615    0.056776
C       -2.451097    1.278159    0.202584
C       -3.066657    0.274495   -0.500661
H       -1.953886    2.084403   -0.327410
H       -2.666736    1.438657    1.257349
H       -1.746393   -1.397986    0.163330
H       -2.951042    0.260581   -1.584526
C       -4.152160   -0.614133    0.048632
H       -4.117448   -0.668779    1.140217
H       -5.125402   -0.194650   -0.243331
H       -4.093792   -1.628093   -0.355916

17
Ni-G-c_031, G=-924.879910 a.u.
C        2.667466    0.377541   -0.306186
H        3.603546    0.887191   -0.494423
C        2.552158   -0.936653   -0.218586
H        3.330573   -1.681565   -0.314353
F        1.317833   -1.509416    0.023967
Cl       1.280104    1.429821   -0.118633
Ni      -0.378970   -0.400174    0.276196
C       -2.199161    0.584660   -0.271916
C       -1.992363    0.537458    1.101054
H       -1.791271    1.436938   -0.819802
H       -1.158112   -1.583410    0.493223
H       -2.545526   -0.163020    1.721853
H       -1.505835    1.362712    1.620067
C       -3.148493   -0.284086   -1.036905
H       -3.511533   -1.129060   -0.447192
H       -4.009454    0.333393   -1.330795
H       -2.701128   -0.654047   -1.965779

17
Ni-G-c_032, G=-863.133891 a.u.
C        2.495679    0.566741   -0.303263
H        3.406844    1.127093   -0.499822
C        2.588376   -0.757103   -0.243778
H        3.420271   -1.435888   -0.353245
F        1.399114   -1.481921    0.008626
S        1.005311    1.465793   -0.088637
Ni      -0.281116   -0.422065    0.250790
C       -2.081521    0.561459   -0.215740
C       -1.925705    0.405726    1.154080
H       -1.728805    1.484903   -0.669894
H       -1.017808   -1.701091    0.451450
H       -2.459126   -0.373918    1.688744
H       -1.485826    1.198393    1.752962
C       -2.966286   -0.293629   -1.078359
H       -3.265253   -1.213716   -0.569769
H       -3.869335    0.275981   -1.341438
H       -2.469961   -0.558502   -2.018180

21
Ni-G-c_033, G=-902.773908 a.u.
C       -2.453336   -0.391183    0.572004
H       -3.445261   -0.192582    0.966300
C       -2.162393   -1.591486    0.093643
H       -2.787058   -2.472223    0.021205
F       -0.894359   -1.849236   -0.404616
S       -1.228251    0.897140    0.691557
C       -1.857492    2.120909   -0.533659
H       -1.164595    2.965550   -0.509561
H       -1.900020    1.688458   -1.534072
H       -2.844346    2.463104   -0.215887
Ni       0.538628   -0.395571   -0.362881
C        2.260265    0.614162    0.441363
C        1.991086    0.962205   -0.874284
H        1.792273    1.202986    1.231651
H        1.465206   -1.316670   -0.987320
H        2.589904    0.561789   -1.687788
H        1.395156    1.843969   -1.103239
C        3.332028   -0.332575    0.884147
H        3.752396   -0.905406    0.054357
H        4.135637    0.256729    1.348833
H        2.969414   -1.022999    1.653559

21
Ni-G-c_034, G=-534.737014 a.u.
C        2.378882    0.364355   -0.277223
H        3.307881    0.912085   -0.446081
C        2.364933   -1.123886   -0.234317
H        3.284074   -1.702482   -0.383116
N        1.239350    0.924516   -0.102060
O        1.297466   -1.703113   -0.026880
C        1.139259    2.378098   -0.119246
H        0.458764    2.672115   -0.925766
H        0.697714    2.709549    0.826587
H        2.108416    2.865325   -0.263143
Ni      -0.233878   -0.518761    0.242665
C       -2.052376    0.582405   -0.223497
C       -1.816883    0.510114    1.132318
H       -1.630655    1.425555   -0.772683
H       -1.074415   -1.670577    0.487845
H       -2.365197   -0.188591    1.758009
H       -1.280063    1.302806    1.650076
C       -3.033734   -0.258551   -0.982278
H       -3.416489   -1.088992   -0.384704
H       -3.877894    0.379693   -1.279250
H       -2.599213   -0.653093   -1.907481

25
Ni-G-c_035, G=-840.757734 a.u.
C       -2.484329    0.097300   -0.140184
H       -3.561427   -0.047338   -0.156193
C       -1.973757    1.460375   -0.141294
H       -2.684667    2.281925   -0.257346
N       -0.713787    1.727452   -0.021500
C       -2.160070   -2.769320   -0.072947
H       -1.789364   -3.407941   -0.881338
H       -1.911865   -3.251926    0.879287
H       -3.245525   -2.670475   -0.155468
C       -0.283709    3.128531   -0.073853
H        0.181103    3.396869    0.878771
H        0.470557    3.238749   -0.858394
H       -1.126298    3.797821   -0.276725
P       -1.337454   -1.125355   -0.156448
Ni       0.593361    0.297915    0.227780
C        2.235208   -1.125593   -0.166174
C        2.070303   -0.902909    1.177647
H        1.679994   -1.943553   -0.625466
H        1.556192    1.339845    0.541230
H        2.735686   -0.238930    1.721517
H        1.431655   -1.547737    1.778373
C        3.273471   -0.474664   -1.029367
H        3.779483    0.347423   -0.517018
H        4.023087   -1.228147   -1.308464
H        2.842916   -0.102352   -1.966368

21
Ni-G-c_036, G=-857.710839 a.u.
C        2.629202   -0.307112   -0.222212
H        3.699177   -0.470953   -0.345793
C        2.121803    1.063081   -0.230439
H        2.827437    1.886988   -0.355961
N        0.856844    1.266816   -0.093417
C        0.369258    2.641694   -0.114823
H       -0.295487    2.766358   -0.976968
H       -0.217006    2.827961    0.790784
H        1.180893    3.372901   -0.178676
S        1.619891   -1.588526   -0.030573
Ni      -0.272336   -0.422290    0.215918
C       -2.335380    0.366303   -0.182663
C       -2.066821    0.274176    1.158896
H       -2.091327    1.297901   -0.693793
H       -0.877527   -1.724563    0.450870
H       -2.444160   -0.555371    1.750259
H       -1.669918    1.123031    1.711870
C       -3.118065   -0.629258   -0.983199
H       -3.326455   -1.541450   -0.419260
H       -4.072998   -0.170109   -1.274930
H       -2.603357   -0.893183   -1.914395

21
Ni-G-c_037, G=-919.916831 a.u.
C        2.650946   -0.145169   -0.373540
H        3.678624   -0.386393   -0.586847
C        2.011571    1.047294   -0.378310
H        2.619375    1.920484   -0.632148
N        0.700520    1.234016   -0.097130
C        0.232528    2.607650   -0.061027
H       -0.734794    2.719564   -0.570104
H        0.100859    2.982299    0.967425
H        0.932847    3.288250   -0.565181
Cl       1.625776   -1.540679    0.057166
Ni      -0.306263   -0.369976    0.323009
C       -2.175430    0.244752   -0.378257
C       -2.046161    0.472026    0.984957
H       -1.882655    1.039825   -1.061420
H       -0.931306   -1.661724    0.699556
H       -2.521929   -0.191372    1.701040
H       -1.720897    1.437503    1.360690
C       -2.988117   -0.863315   -0.989603
H       -3.235826   -1.636291   -0.257788
H       -3.923285   -0.445729   -1.390932
H       -2.459492   -1.333094   -1.825764

21
Ni-G-c_038, G=-559.540866 a.u.
C        2.508573   -0.894208   -0.291626
H        3.369697   -1.509082   -0.484034
C        2.249321    0.422665   -0.372454
H        3.070362    1.090413   -0.642793
N        1.010547    0.934540   -0.138606
C        0.886353    2.375099   -0.091955
H       -0.111889    2.693442   -0.420670
H        1.039331    2.792348    0.919012
H        1.609134    2.869315   -0.759096
F        1.362998   -1.669801    0.072814
Ni      -0.222820   -0.480449    0.303321
C       -1.955875    0.458287   -0.340037
C       -1.767883    0.618827    1.028691
H       -1.545879    1.216350   -1.004651
H       -1.042635   -1.666859    0.657477
H       -2.337686    0.024466    1.736425
H       -1.279356    1.505606    1.422117
C       -2.955981   -0.475149   -0.964714
H       -3.317309   -1.219578   -0.251112
H       -3.813270    0.108457   -1.331544
H       -2.529397   -0.999004   -1.826634

29
Ni-G-c_039, G=-594.227331 a.u.
C        2.224134    0.702235    0.364859
H        3.163143    1.225522    0.565152
C        2.185123   -0.647900    0.423757
H        3.025412   -1.287034    0.679744
N        1.123902    1.449403    0.085434
N        0.913849   -1.285684    0.101831
C        1.288938    2.881193   -0.090162
H        0.445831    3.422247    0.351757
H        2.210198    3.230302    0.400753
H        1.347871    3.174462   -1.150048
C        0.508433   -2.178336    1.208321
H       -0.420417   -2.703262    0.958679
H        1.283929   -2.934123    1.406336
H        0.360205   -1.583204    2.112179
C        1.062453   -2.074764   -1.144905
H        1.859650   -2.825383   -1.036902
H        0.130848   -2.598756   -1.385529
H        1.321124   -1.400072   -1.963723
Ni      -0.379053    0.414679   -0.247637
C       -2.257563   -0.425422    0.242743
C       -2.017486   -0.543596   -1.111364
H       -1.989992   -1.260513    0.887832
H       -1.052882    1.666299   -0.576581
H       -2.464844    0.147742   -1.819708
H       -1.619037   -1.462655   -1.530702
C       -3.165581    0.598016    0.872603
H       -3.411884    1.401914    0.173939
H       -4.100892    0.114970    1.191956
H       -2.709741    1.045941    1.762726

25
Ni-G-c_040, G=-574.802112 a.u.
C        2.474563    0.255938   -0.160606
H        3.539334    0.079965   -0.204564
C        1.779054    1.400914   -0.313663
H        2.314477    2.328103   -0.527303
N        0.417706    1.414116   -0.217052
C       -0.216108    2.713454   -0.168667
H       -1.249711    2.662244   -0.533945
H       -0.255376    3.147823    0.847311
H        0.307256    3.441157   -0.808306
O        1.670173   -0.848055    0.232155
C        2.170174   -2.131786   -0.161709
H        3.189288   -2.248682    0.225894
H        1.512491   -2.878448    0.279203
H        2.177878   -2.223599   -1.253742
Ni      -0.224296   -0.340289    0.261711
C       -2.210461   -0.026110   -0.289017
C       -2.028587    0.196685    1.068031
H       -2.108913    0.820015   -0.965086
H       -0.591200   -1.758128    0.558485
H       -2.323093   -0.554362    1.795010
H       -1.840793    1.195874    1.449594
C       -2.882012   -1.238058   -0.876798
H       -2.944471   -2.056546   -0.155409
H       -3.900650   -0.969064   -1.194107
H       -2.351282   -1.598842   -1.764270

29
Ni-G-c_041, G=-880.871701 a.u.
C        0.885086    2.111102   -0.351461
H        0.975281    3.187305   -0.543570
C        2.033221    1.342487   -0.373617
H        3.012259    1.773258   -0.553268
N       -0.347911    1.637936   -0.102117
C       -1.444770    2.583793   -0.171900
H       -2.140113    2.454187    0.669257
H       -1.087256    3.623179   -0.132187
H       -2.036395    2.484340   -1.098190
C        2.706519   -0.928854    1.417533
H        2.522763   -1.990955    1.607691
H        3.775800   -0.774689    1.232111
H        2.416160   -0.356769    2.302907
C        2.329686   -1.438906   -1.390442
H        3.404443   -1.286428   -1.542534
H        2.144903   -2.491187   -1.152624
H        1.804430   -1.188256   -2.316063
P        1.705967   -0.355027   -0.027619
Ni      -0.466947   -0.292657    0.255546
C       -2.625162   -0.531119   -0.148155
C       -2.399719   -0.467684    1.197995
H       -2.814827    0.394493   -0.687338
H       -0.288530   -1.754094    0.513542
H       -2.362557   -1.367321    1.804697
H       -2.426316    0.480649    1.728013
C       -2.853805   -1.798936   -0.923214
H       -2.619889   -2.684010   -0.325640
H       -3.904829   -1.856181   -1.241382
H       -2.241269   -1.824588   -1.832036

25
Ni-G-c_042, G=-897.806846 a.u.
C       -2.456439    0.715614    0.099923
H       -3.524442    0.890892    0.082233
C       -1.521187    1.694037    0.313563
H       -1.880463    2.684380    0.614783
N       -0.193838    1.531634    0.156284
C        0.650070    2.652682    0.524676
H        1.079113    2.556759    1.537077
H        1.491031    2.761972   -0.173111
H        0.093783    3.600825    0.502455
S       -1.828008   -0.808104   -0.515684
C       -1.973734   -1.984217    0.903589
H       -3.034999   -2.167096    1.088590
H       -1.479994   -2.915568    0.616086
H       -1.505830   -1.563082    1.794775
Ni       0.348788   -0.257124   -0.404048
C        2.368440   -0.150484    0.306527
C        2.310818    0.093009   -1.046488
H        2.301372    0.695441    0.986776
H        0.577907   -1.663659   -0.834435
H        2.569835   -0.678831   -1.764768
H        2.218228    1.105144   -1.430554
C        2.810615   -1.448501    0.925199
H        2.840083   -2.257064    0.190283
H        3.815563   -1.326516    1.354887
H        2.146246   -1.748741    1.743290

25
Ni-G-c_043, G=-959.573290 a.u.
C       -2.408268   -0.888646    0.538832
H       -3.305783   -1.409363    0.847325
C       -2.209504    0.420640    0.591612
H       -3.002452    1.060962    0.977889
N       -1.009281    1.083289    0.117025
C       -0.593096    2.093934    1.132759
H        0.286447    2.629107    0.768690
H       -1.393105    2.824085    1.309080
H       -0.355496    1.590729    2.072436
C       -1.356539    1.778632   -1.168001
H       -0.490947    2.344653   -1.517250
H       -1.633889    1.037033   -1.920118
H       -2.193250    2.472397   -1.019917
Cl      -1.152549   -1.954676   -0.091340
Ni       0.474099   -0.365013   -0.342928
C        2.358166    0.448388    0.391409
C        2.084272    0.793988   -0.919096
H        2.002416    1.112645    1.179476
H        1.318059   -1.468405   -0.770885
H        2.581444    0.286800   -1.742124
H        1.622149    1.750249   -1.151909
C        3.323426   -0.609234    0.833474
H        3.652408   -1.244425    0.008018
H        4.202180   -0.107839    1.263623
H        2.902596   -1.238020    1.625332

25
Ni-G-c_044, G=-599.204456 a.u.
C       -2.348476   -1.242905    0.159941
H       -3.170991   -1.941866    0.218029
C       -2.354994    0.077955    0.113016
H       -3.298564    0.620205    0.134764
N       -1.123393    0.844636    0.061642
C       -1.002532    1.614107    1.340267
H       -0.115560    2.249431    1.298058
H       -1.881092    2.253122    1.493907
H       -0.914311    0.919275    2.178066
C       -1.190267    1.790106   -1.091372
H       -0.272313    2.382047   -1.122489
H       -1.294089    1.226315   -2.020887
H       -2.042394    2.473949   -0.988608
F       -1.122480   -1.891474    0.137219
Ni       0.411233   -0.603792   -0.158731
C        2.154631    0.599037    0.032654
C        1.950439    0.197658   -1.277585
H        1.729240    1.553806    0.341653
H        1.297890   -1.747978   -0.242067
H        2.537638   -0.604389   -1.715066
H        1.410693    0.832176   -1.977714
C        3.155995   -0.002046    0.974648
H        3.546909   -0.954707    0.609921
H        3.993635    0.700808    1.085138
H        2.736096   -0.148695    1.975897

25
Ni-G-c_045, G=-574.832380 a.u.
C       -2.066596   -1.428097    0.221091
H       -2.875058   -2.156096    0.344271
C       -2.328831   -0.107016    0.241203
H       -3.312613    0.331154    0.390801
O       -0.862535   -1.941047    0.059197
N       -1.193327    0.796673    0.088695
C       -1.057845    1.622611    1.310921
H       -0.845628    0.970681    2.161075
H       -0.247715    2.351121    1.198073
H       -1.987429    2.175558    1.512562
C       -1.393419    1.672913   -1.086229
H       -1.475291    1.055164   -1.983228
H       -2.313429    2.267813   -0.982208
H       -0.549842    2.364216   -1.193892
Ni       0.403292   -0.623819   -0.203347
C        2.038964    0.686802    0.118799
C        1.831726    0.487959   -1.229635
H        1.573036    1.552696    0.585354
H        1.340195   -1.729715   -0.371319
H        2.440064   -0.212227   -1.793911
H        1.243385    1.188242   -1.816235
C        3.109442    0.015250    0.937433
H        3.548379   -0.833907    0.407523
H        3.907231    0.737071    1.164661
H        2.715470   -0.345698    1.894245

29
Ni-G-c_046, G=-614.481701 a.u.
C        2.428278   -0.184336   -0.172434
H        3.462136   -0.503682   -0.242655
C        2.020807    1.078240   -0.120268
H        2.725316    1.905422   -0.159913
O        1.480129   -1.190892   -0.173632
N        0.601683    1.390354   -0.061483
C        0.224787    2.073191   -1.337242
H        0.364765    1.385062   -2.173458
H       -0.820264    2.386992   -1.293320
H        0.846678    2.963030   -1.497457
C        1.971822   -2.549817    0.014382
H        2.776841   -2.731424   -0.701492
H        2.323923   -2.670569    1.041689
H        1.129472   -3.206674   -0.184993
C        0.350249    2.303992    1.088593
H       -0.710978    2.563205    1.122033
H        0.636050    1.807375    2.018294
H        0.930477    3.230039    0.985325
Ni      -0.326270   -0.498992    0.161419
C       -2.375786    0.100746   -0.042221
C       -2.058817   -0.174832    1.272559
H       -2.274959    1.130247   -0.383031
H       -0.803001   -1.870562    0.268034
H       -2.352078   -1.112805    1.734342
H       -1.748827    0.616470    1.950943
C       -3.126628   -0.816586   -0.963578
H       -3.199819   -1.831169   -0.564965
H       -4.142490   -0.420628   -1.100186
H       -2.668761   -0.857493   -1.958218

33
Ni-G-c_047, G=-920.529634 a.u., freq(imag)=i75.98
C       -1.761251   -1.668714    0.198103
H       -2.292902   -2.616031    0.299620
C       -2.382326   -0.491234    0.243658
H       -3.460611   -0.452682    0.385848
N       -0.318258   -1.814979    0.004572
P       -1.365009    1.000801    0.056398
C        0.218859   -2.592128    1.170687
H       -0.323318   -3.540905    1.275817
H        1.277318   -2.791513    1.004464
H        0.096735   -2.005144    2.082839
C       -0.108013   -2.608351   -1.252897
H        0.957394   -2.804666   -1.372646
H       -0.654794   -3.558493   -1.197003
H       -0.471140   -2.033961   -2.107035
C       -1.757602    2.047566    1.525396
H       -1.215396    2.996281    1.454310
H       -2.829560    2.263197    1.582745
H       -1.445806    1.538564    2.441769
C       -2.113482    1.929560   -1.351561
H       -3.170776    2.145046   -1.166146
H       -1.583528    2.877901   -1.488230
H       -2.022245    1.347793   -2.273033
Ni       0.683734   -0.071270   -0.153116
C        2.479483    1.192817    0.369489
C        1.739945    1.695558   -0.676843
H        2.180065    1.479946    1.379716
H        1.875823   -0.920797   -0.303555
H        2.071640    1.546153   -1.703287
H        1.022788    2.491583   -0.512183
C        3.840912    0.566739    0.257614
H        4.053026    0.217209   -0.755590
H        4.579757    1.337975    0.519185
H        3.974780   -0.259952    0.959788

25
Ni-G-c_048, G=-897.819938 a.u.
C       -2.332164   -0.973448    0.472133
H       -3.260053   -1.468244    0.754694
C       -2.247356    0.357793    0.556596
H       -3.072259    0.991247    0.883339
N       -1.044418    1.059223    0.119761
C       -0.664190    2.057151    1.142986
H        0.209697    2.623926    0.807880
H       -1.484120    2.767815    1.327172
H       -0.429025    1.542063    2.077202
C       -1.358511    1.749637   -1.160978
H       -0.496255    2.329783   -1.501227
H       -1.608937    0.999224   -1.913367
H       -2.210584    2.433757   -1.035547
S       -1.025375   -2.007241   -0.087496
Ni       0.454545   -0.406576   -0.309012
C        2.260730    0.527748    0.357609
C        2.024644    0.845629   -0.961518
H        1.900123    1.212971    1.123751
H        1.265380   -1.545947   -0.726680
H        2.528980    0.315475   -1.764489
H        1.543216    1.781142   -1.232270
C        3.247014   -0.501597    0.841077
H        3.590255   -1.145304    0.027232
H        4.119347    0.006365    1.277956
H        2.812908   -1.136319    1.620874

29
Ni-G-c_049, G=-937.473320 a.u.
C        2.427384    0.572641   -0.199444
H        3.509818    0.652620   -0.241962
C        1.646034    1.624111    0.034326
H        2.070916    2.614506    0.200237
N        0.192501    1.548969    0.033204
C       -0.297969    2.200698   -1.224592
H       -1.389418    2.221540   -1.220037
H        0.071410    3.231383   -1.299082
H        0.050559    1.632105   -2.088873
C       -0.315856    2.304642    1.213951
H       -1.407696    2.290340    1.212325
H        0.053685    1.840251    2.130715
H        0.017128    3.350241    1.182489
S        1.693826   -0.997594   -0.615698
C        2.429394   -2.117934    0.643854
H        2.192353   -1.780830    1.653140
H        1.999001   -3.104566    0.461829
H        3.509508   -2.152927    0.485764
Ni      -0.368372   -0.491356    0.059201
C       -2.555930   -0.261515    0.078316
C       -2.090049   -0.642727    1.311718
H       -2.668686    0.804556   -0.117937
H       -0.555439   -1.938478    0.007303
H       -2.149691   -1.676550    1.638339
H       -1.868272    0.093660    2.080217
C       -3.166530   -1.178719   -0.941028
H       -3.022250   -2.231004   -0.684733
H       -4.245157   -0.977469   -0.997698
H       -2.760928   -0.999880   -1.943523

21
Ni-G-c_050, G=-821.334197 a.u.
C        1.805882   -1.859282   -0.192574
H        2.390669   -2.778754   -0.319227
C        2.489209   -0.573880   -0.204174
H        3.571248   -0.554626   -0.304055
O        0.573803   -1.983284   -0.050379
P        1.481659    0.765614   -0.081656
C        2.489035    2.299744   -0.083665
H        3.553159    2.087404   -0.211319
H        2.144165    2.956795   -0.890291
H        2.331832    2.829990    0.863388
Ni      -0.646579   -0.505311    0.229607
C       -2.207949    0.958258   -0.189529
C       -2.053406    0.735810    1.160707
H       -1.610416    1.746049   -0.650940
H       -1.672393   -1.504131    0.434133
H       -2.751767    0.107859    1.707131
H       -1.395566    1.363483    1.759357
C       -3.284067    0.366825   -1.048250
H       -3.836277   -0.423822   -0.534597
H       -3.987737    1.165179   -1.322958
H       -2.880235   -0.029511   -1.986843

17
Ni-G-c_051, G=-838.276231 a.u.
C        2.407710   -1.019286   -0.202122
H        3.272915   -1.683140   -0.316209
C        2.596707    0.454638   -0.270453
H        3.603226    0.843870   -0.422053
O        1.290527   -1.508426   -0.019188
S        1.312188    1.449307   -0.120234
Ni      -0.291631   -0.421995    0.240488
C       -2.170875    0.625483   -0.202064
C       -1.951295    0.470171    1.149670
H       -1.771557    1.518401   -0.687295
H       -1.057779   -1.629509    0.460044
H       -2.482572   -0.288584    1.717933
H       -1.449306    1.246708    1.725832
C       -3.090188   -0.213325   -1.033611
H       -3.441917   -1.099623   -0.500339
H       -3.960114    0.400123   -1.308565
H       -2.618811   -0.519975   -1.974285

17
Ni-G-c_052, G=-900.530462 a.u.
C        2.609915    0.308305   -0.307561
H        3.559335    0.781643   -0.500059
C        2.324794   -1.002666   -0.188655
H        3.158370   -1.705467   -0.295120
O        1.154947   -1.552918    0.039877
Cl       1.243949    1.439402   -0.127159
Ni      -0.305181   -0.449460    0.250646
C       -2.060082    0.616947   -0.257737
C       -1.861854    0.616986    1.107826
H       -1.647703    1.444047   -0.836224
H       -1.070305   -1.648532    0.484717
H       -2.412042   -0.061937    1.753335
H       -1.344516    1.436825    1.600252
C       -3.042421   -0.256110   -0.990288
H       -3.412666   -1.068458   -0.359162
H       -3.898712    0.352096   -1.314499
H       -2.595505   -0.692602   -1.890143

17
Ni-G-c_053, G=-540.161136 a.u.
C        2.354962    0.855456   -0.378345
H        3.059098    1.636741   -0.610434
C        2.469668   -0.471748   -0.238893
H        3.450074   -0.935896   -0.372197
O        1.467510   -1.287673    0.053103
F        1.038058    1.353532   -0.179616
Ni      -0.103167   -0.358972    0.256810
C       -1.896191    0.589386   -0.283669
C       -1.678912    0.692047    1.074980
H       -1.500047    1.379597   -0.923181
H       -0.759507   -1.604808    0.562722
H       -2.199482    0.048736    1.778935
H       -1.166480    1.555670    1.493543
C       -2.867095   -0.355372   -0.937752
H       -3.209159   -1.128209   -0.244142
H       -3.742735    0.206223   -1.292638
H       -2.420274   -0.845845   -1.809503

21
Ni-G-c_054, G=-555.415791 a.u.
C        2.293972   -1.048298   -0.232883
H        3.185461   -1.663778   -0.375580
C        2.410003    0.279447   -0.063838
H        3.312313    0.874091   -0.003180
O        1.135119   -1.692238   -0.224284
O        1.193715    0.955774    0.212873
C        1.116659    2.255357   -0.373479
H        1.963388    2.863454   -0.033366
H        1.128777    2.195666   -1.468612
H        0.190212    2.719675   -0.028406
Ni      -0.253973   -0.563755    0.188223
C       -1.963897    0.616738   -0.154560
C       -1.702406    0.506380    1.196747
H       -1.542930    1.464620   -0.695266
H       -1.087612   -1.744537    0.263864
H       -2.260784   -0.187023    1.819330
H       -1.112550    1.254821    1.720244
C       -3.041223   -0.134348   -0.891248
H       -3.428332   -0.967977   -0.299558
H       -3.873259    0.547185   -1.119386
H       -2.672756   -0.531011   -1.843476

25
Ni-G-c_055, G=-861.466157 a.u.
C        1.597283    2.000601    0.300983
H        2.125704    2.949012    0.464483
C        2.293515    0.824353    0.342365
H        3.361445    0.802531    0.537805
O        0.317359    2.148988    0.081744
C        1.559952   -1.803880    1.441868
H        1.222522   -1.352817    2.379624
H        0.995979   -2.728927    1.274632
H        2.621854   -2.057364    1.537491
C        1.982401   -1.540633   -1.387139
H        1.931325   -0.911316   -2.280487
H        3.028711   -1.814880   -1.211039
H        1.407549   -2.456054   -1.569823
P        1.280638   -0.603944    0.053877
Ni      -0.742970    0.638657   -0.230813
C       -2.119377   -0.959200    0.114562
C       -2.027664   -0.681129   -1.230770
H       -1.481333   -1.739946    0.525030
H       -1.856659    1.599947   -0.406585
H       -2.782679   -0.084536   -1.732063
H       -1.346255   -1.235901   -1.870928
C       -3.225660   -0.484457    1.015728
H       -3.818658    0.302449    0.542613
H       -3.887442   -1.326901    1.263792
H       -2.830039   -0.094353    1.960525

21
Ni-G-c_056, G=-878.412377 a.u.
C        2.537184   -0.081106    0.102967
H        3.567936    0.218754    0.247027
C        2.165612   -1.299847   -0.372843
H        2.947392   -2.014966   -0.657052
O        0.945156   -1.739887   -0.536547
S        1.246190    1.008952    0.611867
C        1.144672    2.214329   -0.782030
H        0.958144    1.692465   -1.722824
H        0.333872    2.918215   -0.570326
H        2.085760    2.765894   -0.841823
Ni      -0.439992   -0.667394    0.072161
C       -2.106268    0.656222    0.120289
C       -1.993483   -0.035664    1.306540
H       -1.627620    1.632532    0.051088
H       -1.319985   -1.773386   -0.291139
H       -2.618345   -0.899458    1.512589
H       -1.457077    0.387201    2.152038
C       -3.085026    0.335759   -0.976700
H       -3.526303   -0.655713   -0.845517
H       -3.892482    1.081841   -0.978823
H       -2.607950    0.371344   -1.962581

21
Ni-G-c_057, G=-940.158264 a.u.
C        2.627640   -0.323732   -0.345247
H        3.642030   -0.633993   -0.552192
C        2.178269    0.925306   -0.382549
H        2.826661    1.760165   -0.627539
O        0.859358    1.230385   -0.129245
C        0.582234    2.654243    0.004048
H        0.908612    3.171470   -0.901188
H       -0.495197    2.754211    0.117753
H        1.094167    3.044702    0.886567
Cl       1.527608   -1.639888    0.057149
Ni      -0.382404   -0.399584    0.285981
C       -2.279642    0.393328   -0.315200
C       -2.091069    0.453752    1.054742
H       -1.944410    1.237943   -0.920305
H       -1.069364   -1.631062    0.573607
H       -2.580961   -0.257140    1.714920
H       -1.687815    1.345816    1.531059
C       -3.136689   -0.607885   -1.029768
H       -3.434280   -1.436745   -0.383234
H       -4.043472   -0.095726   -1.381147
H       -2.637314   -1.006341   -1.919506

21
Ni-G-c_058, G=-579.785792 a.u.
C        2.432053   -1.063661   -0.282424
H        3.254307   -1.744566   -0.438781
C        2.370591    0.252082   -0.424348
H        3.217164    0.854335   -0.733123
O        1.169756    0.896931   -0.205912
C        1.261776    2.335847   -0.016404
H        1.774062    2.779032   -0.873778
H        0.239328    2.707215    0.033010
H        1.793434    2.553148    0.913168
F        1.261867   -1.708539    0.114384
Ni      -0.320313   -0.472915    0.311228
C       -2.054903    0.563901   -0.337207
C       -1.861404    0.652668    1.034461
H       -1.589015    1.321186   -0.971153
H       -1.179917   -1.572099    0.653919
H       -2.461887    0.060306    1.719782
H       -1.328349    1.494970    1.473093
C       -3.060381   -0.315678   -1.016269
H       -3.483887   -1.062420   -0.340727
H       -3.875088    0.321019   -1.389428
H       -2.632625   -0.820059   -1.889366

29
Ni-G-c_059, G=-901.114418 a.u.
C       -1.978776    1.510697   -0.307691
H       -2.632725    2.364757   -0.459813
C       -2.376213    0.237310   -0.315092
H       -3.424765    0.013419   -0.492071
O       -0.650716    1.854712   -0.110944
C       -1.290586   -2.205382   -1.465633
H       -1.024428   -1.690432   -2.392956
H       -0.614011   -3.055887   -1.331031
H       -2.313736   -2.585908   -1.549241
C       -0.394261    3.291436   -0.015812
H       -0.810455    3.782590   -0.898429
H       -0.848596    3.675978    0.900343
H        0.684995    3.405659    0.012341
C       -1.744536   -2.029952    1.400982
H       -1.066977   -2.869345    1.589455
H       -1.776616   -1.399826    2.294250
H       -2.746352   -2.426826    1.207387
P       -1.130785   -1.048891   -0.036753
Ni       0.709207    0.427020    0.233220
C        2.300867   -0.997290   -0.095194
C        2.189411   -0.650571    1.236895
H        1.754123   -1.871550   -0.445543
H        1.728453    1.478799    0.396818
H        2.885763    0.047462    1.690663
H        1.590014   -1.249176    1.919422
C        3.319972   -0.442364   -1.044842
H        3.822824    0.438867   -0.639314
H        4.073195   -1.217838   -1.243153
H        2.873718   -0.184927   -2.012107

21
Ni-G-c_060, G=-878.408165 a.u.
C        2.579800   -0.361643   -0.216157
H        3.628009   -0.619475   -0.341787
C        2.233673    0.924715   -0.152710
H        2.901484    1.777145   -0.209680
O        0.886690    1.247913    0.079344
C        0.535803    2.586257   -0.279798
H        0.589364    2.725211   -1.365848
H       -0.481312    2.763948    0.069811
H        1.210748    3.293139    0.216080
S        1.432671   -1.692554   -0.079660
Ni      -0.329453   -0.440463    0.240487
C       -2.206962    0.438441   -0.234863
C       -1.977835    0.483025    1.124346
H       -1.910069    1.295074   -0.840669
H       -0.956818   -1.731059    0.422404
H       -2.432407   -0.243281    1.792193
H       -1.539345    1.357912    1.598663
C       -3.117956   -0.542098   -0.925012
H       -3.380337   -1.377064   -0.269872
H       -4.044694   -0.034429   -1.229274
H       -2.655329   -0.948794   -1.830686

25
Ni-G-c_061, G=-918.058964 a.u.
C       -2.429001    0.593256    0.207136
H       -3.499949    0.633658    0.372755
C       -1.646761    1.642844    0.457502
H       -2.017607    2.588936    0.840198
O       -0.282756    1.583373    0.256473
C        0.391794    2.870859    0.256976
H        0.160991    3.400400    1.184689
H        1.459410    2.666557    0.207286
H        0.076229    3.452495   -0.612638
S       -1.750463   -0.864885   -0.556034
C       -2.063436   -2.165522    0.710274
H       -3.143522   -2.290002    0.811636
H       -1.623261   -3.085580    0.320469
H       -1.611198   -1.898859    1.665548
Ni       0.405096   -0.280906   -0.380616
C        2.454035   -0.123736    0.365426
C        2.382556    0.120802   -0.984995
H        2.337061    0.716038    1.052510
H        0.677202   -1.641434   -0.782523
H        2.662641   -0.641234   -1.707234
H        2.269574    1.131134   -1.373937
C        2.915292   -1.407394    0.990954
H        2.996231   -2.216140    0.260653
H        3.904645   -1.242893    1.439593
H        2.251450   -1.723201    1.803360

21
Ni-G-c_062, G=-1144.312028 a.u.
C        2.451510   -1.123628   -0.115045
H        3.382027   -1.690753   -0.161783
C        2.529595    0.303738   -0.088232
H        3.508900    0.776733   -0.066209
S        1.050591   -2.030209   -0.086388
P        1.069691    1.156801   -0.158867
C        1.400005    2.955382   -0.014891
H        2.466674    3.175193   -0.107160
H        0.846242    3.494642   -0.790891
H        1.042661    3.311067    0.959749
Ni      -0.578396   -0.480826    0.175813
C       -2.420133    0.732701   -0.066665
C       -2.269082    0.342264    1.240453
H       -2.013811    1.697588   -0.369489
H       -1.308102   -1.687327    0.558680
H       -2.832088   -0.492024    1.647490
H       -1.762048    0.981633    1.960940
C       -3.272155    0.027896   -1.078447
H       -3.629313   -0.938998   -0.714982
H       -4.142523    0.656833   -1.312406
H       -2.736795   -0.120232   -2.024507

25
Ni-G-c_063, G=-1246.209652 a.u.
C       -2.380347   -1.366319    0.317811
H       -3.185443   -2.076025    0.471586
C       -2.468023   -0.041669    0.300067
H       -3.451381    0.399828    0.459235
P       -1.012531    1.027062    0.021922
C       -1.048650    2.203352    1.442656
H       -0.259794    2.952166    1.316224
H       -2.011206    2.721173    1.501903
H       -0.871614    1.665801    2.378454
C       -1.487613    2.061100   -1.430759
H       -0.697905    2.794148   -1.626032
H       -1.602854    1.429990   -2.316474
H       -2.423851    2.597585   -1.246918
Cl      -0.832023   -2.213709    0.072010
Ni       0.728605   -0.555639   -0.238928
C        2.418086    0.753174    0.081097
C        2.350632    0.324702   -1.230675
H        1.934167    1.694500    0.338244
H        1.656415   -1.688928   -0.383215
H        3.014893   -0.449969   -1.600619
H        1.831436    0.915895   -1.982602
C        3.329042    0.178096    1.123944
H        3.768063   -0.771557    0.808573
H        4.140755    0.894042    1.315166
H        2.810983    0.031742    2.078608

25
Ni-G-c_064, G=-1184.455853 a.u.
C       -2.258439   -1.443575    0.304499
H       -3.085448   -2.137849    0.461835
C       -2.484903   -0.112388    0.324505
H       -3.478578    0.295493    0.500841
P       -1.057374    0.941321    0.045654
C       -1.058415    2.163239    1.440550
H       -0.271157    2.911499    1.295825
H       -2.021017    2.681234    1.514112
H       -0.868888    1.635835    2.380051
C       -1.493595    2.016740   -1.400882
H       -0.694922    2.743429   -1.587888
H       -1.607971    1.389282   -2.289602
H       -2.428715    2.560957   -1.228650
S       -0.713783   -2.244890    0.038263
Ni       0.699072   -0.564629   -0.238429
C        2.334540    0.805052    0.122684
C        2.235662    0.520397   -1.218599
H        1.838426    1.698311    0.499328
H        1.613838   -1.719821   -0.406302
H        2.880609   -0.216319   -1.685975
H        1.679634    1.171085   -1.889155
C        3.304599    0.152814    1.069323
H        3.755622   -0.739515    0.627329
H        4.104804    0.860734    1.329953
H        2.814185   -0.139987    2.004822

29
Ni-G-c_065, G=-1224.103916 a.u., freq(imag)=i70.12
C        2.234557   -1.354610   -0.298387
H        2.988395   -2.133704   -0.394070
C        2.529336   -0.060264   -0.149385
H        3.571587    0.256052   -0.119910
P        1.184292    1.164941    0.009351
C        1.458201    2.354000   -1.375583
H        0.731673    3.170023   -1.303133
H        2.466096    2.779713   -1.338971
H        1.316792    1.847887   -2.334615
C        1.630847    2.131126    1.516118
H        0.918460    2.951245    1.652108
H        1.589030    1.486983    2.398955
H        2.636249    2.555381    1.428042
S        0.543194   -1.918113   -0.515726
C        0.409830   -3.201722    0.792192
H       -0.583642   -3.641656    0.689128
H        1.171118   -3.962991    0.607390
H        0.529542   -2.763264    1.783195
Ni      -0.726187   -0.167005    0.036277
C       -2.715008    0.867422   -0.333556
C       -2.032557    1.337278    0.765011
H       -2.482080    1.317088   -1.301121
H       -1.755060   -1.222931    0.088867
H       -2.314736    1.014025    1.766023
H       -1.438858    2.242294    0.696388
C       -3.950700    0.015443   -0.301646
H       -4.088520   -0.478690    0.663155
H       -4.811203    0.676954   -0.477661
H       -3.954129   -0.734629   -1.096741

17
Ni-G-c_066, G=-1223.507472 a.u.
C        2.311478    1.091393   -0.293153
H        3.069192    1.853367   -0.472354
C        2.734282   -0.176473   -0.278167
H        3.734850   -0.560556   -0.419288
S        0.681742    1.665192   -0.059194
Cl       1.540655   -1.472824    0.007028
Ni      -0.411074   -0.336253    0.250675
C       -2.302232    0.494808   -0.229712
C       -2.139223    0.367693    1.138883
H       -2.023443    1.439016   -0.693157
H       -1.039312   -1.675010    0.443127
H       -2.599034   -0.453310    1.680378
H       -1.767883    1.199406    1.731001
C       -3.104746   -0.441726   -1.088472
H       -3.333478   -1.375974   -0.569132
H       -4.048647    0.047748   -1.368707
H       -2.578526   -0.678836   -2.019397

21
Ni-G-c_067, G=-1201.397678 a.u.
C       -2.574713    0.459997    0.100447
C       -1.945934    1.609346    0.411694
S       -1.617744   -0.887561   -0.561416
S       -0.224187    1.889257    0.339028
C       -1.822429   -2.184000    0.727166
H       -2.878909   -2.457918    0.781214
H       -1.230623   -3.046411    0.414544
H       -1.475717   -1.816423    1.693757
H       -3.653149    0.332133    0.115768
H       -2.548539    2.457430    0.736736
Ni       0.487099   -0.180111   -0.352093
C        2.515877    0.240489    0.286103
C        2.410011    0.292057   -1.083603
H        2.384168    1.162067    0.848980
H        0.833276   -1.589446   -0.721006
H        2.721091   -0.543448   -1.702835
H        2.208911    1.233042   -1.588589
C        3.058616   -0.927461    1.061503
H        3.137829   -1.824479    0.441466
H        4.056651   -0.676686    1.448559
H        2.428575   -1.156473    1.928340

21
Ni-G-c_068, G=-1263.143599 a.u.
C       -2.491396    0.575194   -0.091708
H       -3.368085    1.216198   -0.144683
C       -2.646424   -0.711347    0.201914
H       -3.592826   -1.204014    0.392670
S       -0.938074    1.322380   -0.527754
C       -0.778355    2.606117    0.782369
H        0.129937    3.170327    0.558921
H       -1.635059    3.280082    0.718117
H       -0.715665    2.150345    1.771075
Cl      -1.283203   -1.830263    0.315588
Ni       0.546072   -0.536849   -0.187932
C        2.417186    0.520858    0.010262
C        2.252464   -0.006495   -1.257087
H        2.064180    1.537390    0.188066
H        1.301112   -1.767530   -0.025905
H        2.773902   -0.911608   -1.555753
H        1.814973    0.587751   -2.057079
C        3.281326   -0.065585    1.086047
H        3.598629   -1.084623    0.852060
H        4.175865    0.563791    1.193718
H        2.777866   -0.062400    2.059168

23
Ni-G-c_069, G=-1078.502839 a.u.
C       -1.635951   -0.739161   -0.026895
C       -1.667253    0.645136    0.052356
C       -2.886962    1.300107    0.193716
C       -4.053643    0.533254    0.251377
C       -4.000155   -0.860595    0.169051
C       -2.774857   -1.518400    0.027071
H       -2.921277    2.382405    0.256184
H       -5.009359    1.034840    0.361084
H       -4.913033   -1.444906    0.214513
H       -2.698838   -2.598394   -0.039999
F       -0.400628   -1.371489   -0.167560
Cl      -0.150846    1.553771   -0.029522
Ni       1.359338   -0.391066   -0.292264
C        3.193451    0.471701    0.387457
C        3.092708    0.429715   -0.996504
H        2.805787    1.354171    0.900682
H        2.068406   -1.628131   -0.448706
H        3.641128   -0.312494   -1.571079
H        2.705170    1.281910   -1.553454
C        4.016532   -0.456812    1.226259
H        4.365151   -1.327861    0.666470
H        4.892223    0.099567    1.589744
H        3.469992   -0.791615    2.114520

25
Ni-G-c_070, G=-1055.199376 a.u.
C        3.944211    0.804661    0.198623
C        4.355335   -0.550444    0.190193
C        3.558188   -1.672265    0.101664
C        2.678647    1.350704    0.122141
C        2.150182   -1.724127   -0.000856
C        1.394783    0.732460    0.011138
C        1.256009   -0.685740   -0.037448
H        4.749382    1.530906    0.276970
H        5.426185   -0.720255    0.262361
H        4.058269   -2.636362    0.110566
H        2.634487    2.436520    0.148874
H        1.698405   -2.711174   -0.060236
F       -0.052292   -1.115890   -0.144768
S        0.028623    1.773613   -0.058640
Ni      -1.624018    0.327688   -0.243646
C       -3.255300   -0.975736    0.339260
C       -3.162793   -0.855573   -1.027508
H       -2.684624   -1.773618    0.820425
H       -2.501196    1.460214   -0.309975
H       -3.828441   -0.199214   -1.582143
H       -2.584906   -1.569452   -1.612983
C       -4.245666   -0.262925    1.212959
H       -4.772808    0.529074    0.675189
H       -4.985523   -0.990142    1.574325
H       -3.765652    0.167356    2.098870

23
Ni-G-c_071, G=-1016.746958 a.u.
C       -1.638171   -0.711226   -0.018791
C       -1.532750    0.676041    0.027928
C       -2.757105    1.360157    0.167038
C       -3.965076    0.668644    0.246557
C       -4.001524   -0.728785    0.192261
C       -2.807455   -1.441607    0.055991
H       -2.740551    2.444823    0.210405
H       -4.890522    1.227995    0.352547
H       -4.944755   -1.262222    0.254788
H       -2.778137   -2.525277    0.009131
F       -0.437787   -1.433031   -0.154544
S        0.029999    1.489054   -0.081737
Ni       1.292549   -0.423865   -0.271734
C        3.066730    0.527300    0.342907
C        3.031786    0.352184   -1.033183
H        2.693356    1.464757    0.749473
H        2.017176   -1.720930   -0.386339
H        3.593740   -0.447123   -1.506047
H        2.665243    1.144021   -1.680587
C        3.849872   -0.331591    1.294972
H        4.173250   -1.266205    0.829686
H        4.737700    0.223657    1.630572
H        3.264382   -0.569585    2.189527

27
Ni-G-c_072, G=-1056.394216 a.u.
C       -1.596833   -0.817589   -0.317224
C       -1.597837    0.418751    0.319989
C       -2.807780    0.861418    0.871458
C       -3.955875    0.076806    0.751410
C       -3.907258   -1.156045    0.094564
C       -2.708286   -1.624781   -0.451966
H       -2.840779    1.812403    1.394024
H       -4.889455    0.426388    1.179759
H       -4.801786   -1.764489    0.009620
H       -2.636340   -2.580067   -0.960493
F       -0.389916   -1.279294   -0.851192
S       -0.088656    1.376883    0.452066
C       -0.238093    2.520325   -0.987371
H       -1.115360    3.153441   -0.843319
H        0.659066    3.144517   -0.987186
H       -0.314693    1.967271   -1.925056
Ni       1.358879   -0.363300   -0.406294
C        3.104156    0.015929    0.784300
C        3.213098    0.516349   -0.504256
H        2.681103    0.667301    1.550112
H        2.078092   -1.481201   -0.986183
H        3.817280    0.006095   -1.249258
H        2.955542    1.551989   -0.718719
C        3.747047   -1.242375    1.280097
H        4.135395   -1.860387    0.467252
H        4.580870   -0.962746    1.939919
H        3.056147   -1.837330    1.887441

29
Ni-G-c_073, G=-1111.980166 a.u.
C       -4.412644    0.356516    0.268500
C       -4.020445   -0.950515    0.202072
C       -2.692587   -1.451980    0.079179
C       -3.568160    1.503914    0.230480
C       -1.502497   -0.788836   -0.013658
C       -2.210179    1.615600    0.104375
C       -1.153030    0.626639   -0.033353
H       -5.476759    0.552779    0.365580
H       -4.794297   -1.711303    0.248966
H       -2.621106   -2.536210    0.051962
H       -4.091381    2.453374    0.316839
H       -1.855026    2.637733    0.114309
N        0.115382    0.979029   -0.171835
C        0.433027    2.407993   -0.245707
H        0.204287    2.928326    0.693454
H        1.495863    2.536526   -0.441716
H       -0.107726    2.903593   -1.061065
Cl      -0.101099   -1.882855   -0.159781
Ni       1.566597   -0.400543   -0.281871
C        3.270413    0.667752    0.461380
C        3.273046    0.584337   -0.918559
H        2.778703    1.520427    0.928919
H        2.463978   -1.549214   -0.384750
H        3.923896   -0.119731   -1.428740
H        2.848469    1.373163   -1.535305
C        4.121337   -0.162935    1.376468
H        4.584870   -1.005817    0.858662
H        4.915447    0.476107    1.787527
H        3.547410   -0.540113    2.229816

29
Ni-G-c_074, G=-751.618222 a.u.
C       -4.335131    0.029657    0.259529
C       -3.846184   -1.243087    0.150774
C       -2.484068   -1.633717    0.000194
C       -3.593471    1.249724    0.246948
C       -1.381397   -0.848310   -0.063834
C       -2.249499    1.488289    0.130598
C       -1.131909    0.578404   -0.017270
H       -5.410792    0.136061    0.367792
H       -4.560826   -2.060262    0.178795
H       -2.283522   -2.699522   -0.075731
H       -4.202113    2.145284    0.348219
H       -1.971897    2.535148    0.155560
N        0.125918    0.969558   -0.118286
C        0.423717    2.400782   -0.103966
H        0.134252    2.869311    0.845575
H        1.496041    2.549218   -0.233255
H       -0.081617    2.929929   -0.921693
F       -0.200858   -1.570178   -0.217063
Ni       1.487213   -0.485861   -0.312816
C        3.239781    0.416973    0.464547
C        3.214424    0.424601   -0.922509
H        2.803274    1.265306    0.992140
H        2.296620   -1.685499   -0.482454
H        3.821454   -0.274192   -1.490640
H        2.827817    1.280297   -1.472213
C        4.067579   -0.507455    1.307197
H        4.472740   -1.341926    0.730508
H        4.903795    0.066799    1.730595
H        3.496050   -0.902304    2.153962

37
Ni-G-c_075, G=-786.301956 a.u.
C        3.576546    0.739272    1.071728
C        2.343594    1.274500    0.578422
C        1.279803    0.656041   -0.013916
C        4.104158   -0.502025    0.863301
C        1.103928   -0.784640   -0.233656
C        3.513732   -1.561061    0.108309
C        2.241451   -1.677789   -0.371900
H        4.186229    1.446218    1.628240
H        2.255927    2.344322    0.726849
H        5.093488   -0.697265    1.267851
H        4.165563   -2.409739   -0.086938
C       -0.402422   -2.609601   -0.638413
H        0.075391   -3.259015    0.105353
H       -1.476830   -2.791275   -0.604537
H       -0.051393   -2.910525   -1.634654
H        2.026848   -2.600177   -0.901201
C       -0.019352    2.781085    0.161864
H       -0.060302    2.678277    1.247287
H        0.809484    3.439242   -0.124623
H       -0.950825    3.221105   -0.188080
C        0.186995    1.611096   -1.959935
H        0.273772    0.638988   -2.446290
H       -0.726861    2.103207   -2.296487
H        1.055764    2.228682   -2.217033
N       -0.137122   -1.196592   -0.378655
N        0.114787    1.434261   -0.465417
Ni      -1.471635    0.258457   -0.185260
C       -3.016529   -0.894558    0.814534
C       -3.314554   -0.707136   -0.514105
H       -2.444795   -1.777028    1.099626
H       -2.328518    1.441080   -0.063597
H       -4.035275    0.043951   -0.822213
H       -3.036298   -1.442503   -1.265411
C       -3.619179   -0.121110    1.950775
H       -4.164879    0.759622    1.604423
H       -4.316173   -0.775650    2.492465
H       -2.857218    0.193578    2.672706

27
Ni-G-c_076, G=-688.332461 a.u.
C       -3.881945   -0.761977    0.191271
C       -2.781452   -1.548862    0.063394
C       -1.488778   -0.921066   -0.026845
C       -1.393175    0.588733    0.017317
C       -2.619469    1.354012    0.157274
C       -3.800110    0.693398    0.242431
H       -4.865540   -1.217547    0.259981
H       -2.828812   -2.631666    0.025807
H       -2.585978    2.435700    0.207580
H       -4.724870    1.250938    0.354149
O       -0.427479   -1.573288   -0.142896
N       -0.173013    1.025548   -0.068905
C        0.121319    2.453515   -0.043177
H        0.256328    2.773447    0.998467
H        1.056808    2.635675   -0.575397
H       -0.664264    3.062013   -0.498439
Ni       1.172207   -0.528323   -0.267509
C        3.008941    0.459502    0.336638
C        2.914473    0.348468   -1.031834
H        2.599733    1.352220    0.811310
H        1.935578   -1.751016   -0.430815
H        3.468739   -0.414596   -1.570533
H        2.490139    1.148964   -1.635136
C        3.835872   -0.423546    1.222970
H        4.214487   -1.300752    0.693383
H        4.690392    0.158157    1.596076
H        3.272327   -0.754064    2.102671

29
Ni-G-c_077, G=-727.253565 a.u.
C       -3.751844   -1.262927    0.124008
C       -2.419382   -1.653129   -0.013327
C       -1.234105   -0.898096   -0.074270
C       -4.292624    0.012040    0.240891
C       -1.115109    0.576895   -0.011653
C       -3.581231    1.218780    0.244011
C       -2.220286    1.463879    0.136092
H       -4.466439   -2.084279    0.141086
H       -2.228674   -2.720690   -0.089603
H       -5.372723    0.082887    0.339877
H       -4.191159    2.115183    0.348370
O       -0.125129   -1.549342   -0.202796
N        0.149705    0.988131   -0.110700
H       -1.956902    2.515403    0.172695
C        0.428756    2.411758   -0.093860
H       -0.084603    2.945638   -0.907805
H        0.130610    2.886853    0.853641
H        1.500792    2.580128   -0.221342
Ni       1.422821   -0.519561   -0.282813
C        3.163188    0.422837    0.428397
C        3.127657    0.436800   -0.951903
H        2.741540    1.271075    0.965767
H        2.197775   -1.761653   -0.437427
H        3.713973   -0.270279   -1.530567
H        2.726393    1.286770   -1.497551
C        4.011510   -0.501326    1.259710
H        4.406473   -1.330056    0.667027
H        4.855155    0.061540    1.685235
H        3.442729   -0.918048    2.098040

33
Ni-G-c_078, G=-766.887500 a.u.
C        3.833759    0.941241    0.396910
C        2.504809    1.400245    0.178838
C        1.343799    0.707312   -0.039827
C        4.306688   -0.342472    0.386434
C        1.106552   -0.738772   -0.078986
C        3.546408   -1.519748    0.155630
C        2.199961   -1.682541   -0.041900
H        4.557419    1.730973    0.579337
H        2.414660    2.479293    0.201908
H        5.370079   -0.482561    0.557687
H        4.121835   -2.442578    0.142105
O        0.162212    1.402370   -0.244807
N       -0.154617   -1.125815   -0.182539
H        1.896340   -2.711277   -0.189191
C       -0.457770   -2.553286   -0.254899
H       -1.536116   -2.695282   -0.322286
H       -0.012084   -3.019765   -1.142940
H       -0.106381   -3.092721    0.633918
C        0.171935    2.853507   -0.381379
H        0.864751    3.136105   -1.177001
H       -0.845870    3.120662   -0.646451
H        0.450354    3.310500    0.571102
Ni      -1.486144    0.331186   -0.265838
C       -3.201064   -0.657841    0.526123
C       -3.227890   -0.604301   -0.855630
H       -2.729362   -1.516947    1.002096
H       -2.332537    1.523927   -0.344303
H       -3.862583    0.111979   -1.368686
H       -2.843970   -1.422304   -1.460455
C       -4.013197    0.213808    1.438910
H       -4.456641    1.062257    0.912897
H       -4.821365   -0.393199    1.870703
H       -3.415806    0.586551    2.277926

37
Ni-G-c_079, G=-1072.942004 a.u.
C        3.771997    0.388804    1.097770
C        2.564519    1.024798    0.662254
C        1.444259    0.504325    0.075047
C        4.194593   -0.874529    0.801861
C        1.148776   -0.899150   -0.236772
C        3.516013   -1.837521   -0.011105
C        2.231851   -1.846777   -0.471377
H        4.444809    1.016101    1.676857
H        2.546830    2.094594    0.858483
H        5.174831   -1.170049    1.166614
H        4.113147   -2.704412   -0.285983
C       -0.424516   -2.624740   -0.766925
H        0.037513   -3.343442   -0.079103
H       -1.501646   -2.780397   -0.742032
H       -0.086075   -2.854984   -1.786103
H        1.965324   -2.707336   -1.075199
C        0.051432    3.056292    0.762539
H       -0.011447    2.750038    1.810316
H        0.953292    3.656662    0.606551
H       -0.822043    3.673721    0.533198
C        0.320428    2.229743   -2.024393
H        0.394583    1.398164   -2.730308
H       -0.517806    2.865409   -2.325387
H        1.246412    2.812960   -2.051484
N       -0.118611   -1.239984   -0.397651
P       -0.002279    1.583010   -0.329271
Ni      -1.568731    0.125428   -0.194874
C       -3.159100   -1.156054    0.751128
C       -3.466985   -0.895365   -0.553013
H       -2.571677   -2.043675    0.984373
H       -2.416146    1.327637   -0.084930
H       -4.175023   -0.115528   -0.816518
H       -3.173628   -1.570829   -1.353481
C       -3.724845   -0.423994    1.933192
H       -4.283617    0.466222    1.633935
H       -4.401563   -1.094014    2.481022
H       -2.937647   -0.129072    2.637050

27
Ni-G-c_080, G=-1011.303245 a.u.
C        1.657114   -0.816290   -0.014547
C        1.392321    0.653210   -0.007330
C        2.530832    1.549627   -0.133975
C        3.783717    1.044593   -0.262890
C        4.024853   -0.381769   -0.271245
C        3.001403   -1.278240   -0.152314
H        2.371074    2.620433   -0.135806
H        4.631178    1.715424   -0.364203
H        5.045665   -0.737215   -0.374304
H        3.185481   -2.347438   -0.157296
N        0.145987    1.031798    0.111742
C       -0.156001    2.463421    0.156901
H        0.082882    2.940324   -0.801861
H       -1.215963    2.609519    0.356359
H        0.412713    2.966389    0.946903
S        0.380990   -1.892003    0.151317
Ni      -1.260642   -0.426260    0.281912
C       -3.100296    0.656835   -0.409027
C       -3.036156    0.580747    0.957265
H       -2.632178    1.506905   -0.906854
H       -2.092001   -1.614396    0.435905
H       -3.620008   -0.154616    1.503549
H       -2.580529    1.371589    1.549820
C       -3.925695   -0.232475   -1.289018
H       -4.359117   -1.070575   -0.738328
H       -4.741190    0.362233   -1.723685
H       -3.340328   -0.621780   -2.129940

29
Ni-G-c_081, G=-1050.227404 a.u.
C       -4.397226    0.344073    0.254716
C       -3.975180   -0.967684    0.169960
C       -2.666098   -1.467149    0.053651
C       -3.568197    1.480472    0.238280
C       -1.423636   -0.839869   -0.024008
C       -2.197500    1.589183    0.118796
C       -1.154601    0.609749   -0.028115
H       -5.465704    0.521129    0.348368
H       -4.751925   -1.729417    0.201276
H       -2.604128   -2.552585    0.014507
H       -4.087581    2.432746    0.334714
H       -1.848242    2.613825    0.146739
N        0.120303    0.972023   -0.168089
C        0.423970    2.395806   -0.240331
H        0.198391    2.922011    0.699674
H        1.484720    2.537817   -0.445418
H       -0.130326    2.897051   -1.046514
S       -0.046361   -1.898500   -0.148074
Ni       1.531469   -0.424040   -0.259652
C        3.226984    0.683480    0.432633
C        3.233273    0.609843   -0.941970
H        2.749844    1.539187    0.907670
H        2.386520   -1.619966   -0.347500
H        3.861965   -0.109085   -1.458159
H        2.804664    1.396403   -1.557194
C        4.081834   -0.156865    1.342889
H        4.532994   -0.997547    0.809720
H        4.885903    0.461688    1.767775
H        3.499679   -0.554524    2.181408

33
Ni-G-c_082, G=-1089.873322 a.u.
C       -4.213181    0.525972    0.754500
C       -3.770771   -0.766479    0.778633
C       -2.550666   -1.280219    0.242536
C       -3.538177    1.646900    0.184130
C       -1.433350   -0.625011   -0.194829
C       -2.248712    1.768035   -0.251008
C       -1.152268    0.812847   -0.225567
H       -5.204386    0.720201    1.155038
H       -4.441693   -1.514312    1.192996
H       -2.517964   -2.365237    0.197589
H       -4.138783    2.550138    0.102275
H       -1.987596    2.745390   -0.640693
N        0.109713    1.193128   -0.320444
C        0.399217    2.625111   -0.420459
H       -0.049275    3.191847    0.404763
H        1.475845    2.784980   -0.391695
H        0.034283    3.043535   -1.367612
S       -0.058192   -1.581672   -0.874694
C       -0.005818   -3.117127    0.124427
H        0.940965   -3.594703   -0.134066
H       -0.029740   -2.886258    1.190281
H       -0.829131   -3.774508   -0.160323
Ni       1.549257   -0.194485   -0.326408
C        3.077182    0.884889    0.805405
C        3.383590    0.851126   -0.532952
H        2.485021    1.717066    1.184170
H        2.438557   -1.361408   -0.339135
H        4.118199    0.151228   -0.919482
H        3.083687    1.651321   -1.205648
C        3.692572    0.001729    1.851736
H        4.259510   -0.822464    1.412249
H        4.373382    0.605060    2.468033
H        2.935284   -0.408097    2.529570

27
Ni-G-c_083, G=-1073.522442 a.u.
C        1.720588   -0.732579   -0.013482
C        1.338499    0.630445    0.015860
C        2.433595    1.528678   -0.150799
C        3.739072    1.075820   -0.312997
C        4.049643   -0.287006   -0.324257
C        3.010281   -1.207745   -0.169995
H        2.245748    2.595632   -0.149989
H        4.533274    1.808642   -0.434186
H        5.070775   -0.631182   -0.451898
H        3.198882   -2.277068   -0.174249
N        0.033469    0.992578    0.201889
C       -0.212268    2.421709    0.235781
H        0.050528    2.926398   -0.709763
H       -1.269271    2.623853    0.425834
H        0.355069    2.922053    1.037086
Cl       0.380858   -1.901779    0.180543
Ni      -1.304972   -0.404963    0.325553
C       -2.920127    0.635296   -0.504025
C       -2.990417    0.616995    0.881254
H       -2.412872    1.468952   -0.984378
H       -2.193969   -1.582070    0.485701
H       -3.674032   -0.054887    1.390836
H       -2.587889    1.432598    1.475070
C       -3.759425   -0.220100   -1.413002
H       -4.227319   -1.048323   -0.874933
H       -4.549823    0.398501   -1.862717
H       -3.165384   -0.631003   -2.236385

35
Ni-G-c_084, G=-747.832869 a.u.
C        2.552371   -1.385401    0.380347
C        1.419572   -0.640474    0.077195
C        1.458521    0.773829   -0.030010
C        2.714418    1.394348    0.195405
C        3.840574    0.639115    0.515336
C        3.777791   -0.751530    0.614856
H        2.494218   -2.469069    0.439649
H        2.799222    2.472824    0.132341
H        4.783513    1.151339    0.693605
H        4.657526   -1.335284    0.867602
C        0.377894    2.873648   -0.498109
H       -0.589131    3.263006   -0.812178
H        0.661386    3.379793    0.440915
H        1.122952    3.160402   -1.258152
C        0.162605   -1.767793   -1.635256
H       -0.806717   -2.192434   -1.911784
H        0.395194   -0.939562   -2.307397
H        0.932815   -2.543967   -1.740034
N        0.296611    1.430270   -0.344549
N        0.120013   -1.256024   -0.237670
C       -0.221547   -2.355203    0.686718
H       -1.224037   -2.727876    0.456141
H        0.474659   -3.199718    0.599949
H       -0.197572   -1.984342    1.713852
Ni      -1.235475    0.386542   -0.270947
C       -2.924850   -0.400379    0.711148
C       -3.001618   -0.653337   -0.645303
H       -2.492838   -1.166372    1.353390
H       -2.004393    1.608565   -0.441966
H       -3.618554   -0.038010   -1.294108
H       -2.694068   -1.612744   -1.052534
C       -3.703599    0.663650    1.439404
H       -4.135651    1.392383    0.748781
H       -4.520360    0.193825    2.007162
H       -3.074022    1.201510    2.156436

29
Ni-G-c_085, G=-727.253565 a.u.
C       -3.751844   -1.262927    0.124007
C       -2.419382   -1.653129   -0.013327
C       -1.234105   -0.898095   -0.074269
C       -4.292624    0.012040    0.240891
C       -1.115109    0.576895   -0.011653
C       -3.581231    1.218779    0.244011
C       -2.220287    1.463879    0.136093
H       -4.466439   -2.084279    0.141085
H       -2.228674   -2.720690   -0.089603
H       -5.372723    0.082886    0.339877
H       -4.191160    2.115183    0.348371
O       -0.125129   -1.549342   -0.202796
N        0.149705    0.988131   -0.110701
C        0.428757    2.411758   -0.093861
H        0.130613    2.886853    0.853641
H        1.500793    2.580127   -0.221344
H       -0.084602    2.945639   -0.907805
H       -1.956902    2.515403    0.172697
Ni       1.422821   -0.519561   -0.282813
C        3.163187    0.422837    0.428398
C        3.127658    0.436800   -0.951902
H        2.741539    1.271075    0.965768
H        2.197775   -1.761653   -0.437429
H        3.713974   -0.270279   -1.530566
H        2.726395    1.286771   -1.497550
C        4.011508   -0.501327    1.259711
H        4.406471   -1.330057    0.667028
H        4.855154    0.061538    1.685238
H        3.442726   -0.918049    2.098040

31
Ni-G-c_086, G=-728.415961 a.u.
C       -2.846522    1.138675   -0.153236
C       -1.572739    0.621150   -0.007461
C       -1.281815   -0.768050    0.008774
C       -2.394923   -1.627373   -0.153240
C       -3.686156   -1.116869   -0.304711
C       -3.927061    0.254861   -0.305613
H       -3.019219    2.209356   -0.155355
H       -2.243878   -2.700890   -0.155554
H       -4.515042   -1.810558   -0.423897
H       -4.932010    0.647359   -0.424756
C        0.285972   -2.561345    0.201475
H        1.349515   -2.752411    0.374722
H       -0.265846   -3.079163    1.003787
H        0.015072   -3.058487   -0.746603
C       -0.561760    2.834088    0.181588
H        0.439035    3.235328    0.316181
H       -0.994445    3.188630   -0.759826
H       -1.205755    3.119189    1.020002
N        0.023462   -1.139967    0.188122
O       -0.416888    1.408616    0.142579
Ni       1.226898    0.356519    0.297295
C        2.914789   -0.599361   -0.465324
C        2.930100   -0.575131    0.922732
H        2.474519   -1.462067   -0.960035
H        2.032378    1.603322    0.439667
H        3.553994    0.135689    1.455539
H        2.553188   -1.413195    1.501395
C        3.750285    0.290380   -1.345186
H        4.149137    1.146262   -0.795040
H        4.591759   -0.289847   -1.751872
H        3.174322    0.663633   -2.198896

35
Ni-G-c_087, G=-1034.462097 a.u.
C       -2.827186    1.198102    0.190662
C       -1.608336    0.527226    0.062562
C       -1.533253   -0.899121    0.003028
C       -2.779477   -1.588251    0.071401
C       -3.980399   -0.899481    0.197121
C       -4.029679    0.498023    0.260414
H       -2.836935    2.286388    0.233626
H       -2.805147   -2.669486    0.026033
H       -4.904870   -1.471300    0.246430
H       -4.975802    1.021482    0.357897
C       -0.374113   -2.990188   -0.149364
H        0.631538   -3.395775   -0.219131
H       -0.847392   -3.405181    0.755805
H       -0.950769   -3.356534   -1.014998
C       -0.094979    2.506662   -1.476227
H        0.840233    3.070731   -1.567272
H       -0.247640    1.934027   -2.395734
H       -0.922610    3.214966   -1.361410
N       -0.314890   -1.530339   -0.107678
C        0.110808    2.484622    1.402240
H        1.041340    3.061794    1.358795
H       -0.732423    3.183301    1.425479
H        0.106398    1.898713    2.326059
P       -0.002571    1.333664   -0.045085
Ni       1.311702   -0.576251   -0.242122
C        3.170197    0.306556    0.333300
C        3.089786    0.198007   -1.039368
H        2.872832    1.247163    0.794488
H        1.993580   -1.871176   -0.416993
H        3.588310   -0.609434   -1.565687
H        2.758054    1.034508   -1.648879
C        3.937313   -0.631456    1.225261
H        4.201882   -1.554066    0.701913
H        4.861294   -0.143797    1.569561
H        3.359168   -0.898108    2.117268

29
Ni-G-c_088, G=-1050.227404 a.u.
C       -3.568197    1.480472    0.238279
C       -4.397223    0.344070    0.254743
C       -3.975175   -0.967687    0.169992
C       -2.197501    1.589184    0.118778
C       -2.666095   -1.467150    0.053661
C       -1.154601    0.609751   -0.028124
C       -1.423635   -0.839868   -0.024020
H       -4.087582    2.432745    0.334704
H       -5.465700    0.521125    0.348412
H       -4.751918   -1.729420    0.201328
H       -1.848247    2.613827    0.146697
H       -2.604124   -2.552586    0.014522
S       -0.046360   -1.898498   -0.148104
N        0.120303    0.972023   -0.168101
C        0.423973    2.395806   -0.240348
H        0.198386    2.922015    0.699654
H        1.484724    2.537818   -0.445428
H       -0.130317    2.897049   -1.046537
Ni       1.531471   -0.424038   -0.259661
C        3.226976    0.683478    0.432657
C        3.233293    0.609840   -0.941947
H        2.749826    1.539185    0.907682
H        2.386522   -1.619967   -0.347493
H        3.861994   -0.109089   -1.458123
H        2.804697    1.396401   -1.557180
C        4.081805   -0.156869    1.342930
H        4.532972   -0.997554    0.809770
H        4.885869    0.461679    1.767832
H        3.499631   -0.554525    2.181437

31
Ni-G-c_089, G=-1051.409514 a.u.
C       -1.714104   -0.543314   -0.177828
C       -1.332581    0.814311    0.029196
C       -2.407981    1.702747    0.326105
C       -3.722928    1.255985    0.390719
C       -4.061534   -0.082742    0.160932
C       -3.036513   -0.979614   -0.138122
H       -2.202858    2.750923    0.508464
H       -4.506495    1.974824    0.620845
H       -5.093671   -0.415697    0.204740
H       -3.261442   -2.024325   -0.341794
N       -0.018468    1.176295   -0.075168
C        0.250594    2.592719    0.082405
H        0.008477    2.969232    1.091713
H        1.308011    2.804984   -0.093988
H       -0.318698    3.207722   -0.633909
S       -0.386448   -1.664704   -0.593596
C       -0.223021   -2.667872    0.942267
H       -1.123701   -3.274631    1.059068
H        0.648759   -3.313318    0.816719
H       -0.091559   -2.017677    1.808306
Ni       1.292041   -0.219506   -0.400068
C        2.996758    0.753141    0.458611
C        3.001197    0.878396   -0.912321
H        2.509373    1.524961    1.049771
H        2.144666   -1.416679   -0.646432
H        3.631687    0.243068   -1.526836
H        2.555829    1.739303   -1.402346
C        3.860382   -0.204502    1.233782
H        4.303577   -0.965884    0.586913
H        4.670215    0.352965    1.726607
H        3.291513   -0.707946    2.023292

31
Ni-G-c_090, G=-1113.185905 a.u.
C       -1.687967   -0.825170   -0.048012
C       -1.453228    0.547960    0.060325
C       -2.526291    1.342437    0.482812
C       -3.762902    0.772087    0.789471
C       -3.959398   -0.602753    0.666662
C       -2.910207   -1.418120    0.239857
H       -2.407036    2.415590    0.576134
H       -4.574268    1.411226    1.122330
H       -4.920020   -1.047250    0.905434
H       -3.035440   -2.491352    0.144060
N       -0.150738    1.109871   -0.323854
C        0.200753    2.300294    0.496380
H        1.212575    2.620582    0.241817
H       -0.467840    3.144813    0.299039
H        0.151778    2.043201    1.556312
C       -0.211557    1.510626   -1.770091
H        0.755128    1.918693   -2.074377
H       -0.442977    0.638762   -2.385556
H       -0.985837    2.271310   -1.924855
Cl      -0.347788   -1.879126   -0.570192
Ni       1.348858   -0.400051   -0.313707
C        2.976359    0.393837    0.870345
C        3.126199    0.647715   -0.480072
H        2.450427    1.132443    1.475155
H        2.225490   -1.549005   -0.478504
H        3.811374    0.058156   -1.083447
H        2.807910    1.596134   -0.907036
C        3.698374   -0.670043    1.641745
H        4.213597   -1.379188    0.989957
H        4.442231   -0.180317    2.286088
H        3.021649   -1.219555    2.304947

31
Ni-G-c_091, G=-752.821673 a.u.
C       -1.615047   -0.921884    0.110596
C       -1.466967    0.456811    0.033240
C       -2.640093    1.209719   -0.094083
C       -3.881234    0.571520   -0.150314
C       -3.974213   -0.820063   -0.070069
C       -2.818870   -1.594494    0.064650
H       -2.593174    2.292013   -0.150461
H       -4.781001    1.168700   -0.255745
H       -4.942058   -1.308311   -0.114919
H       -2.845755   -2.676979    0.125706
N       -0.119458    1.027185    0.139269
C        0.083246    1.537375    1.532883
H        1.086977    1.958449    1.624780
H       -0.650323    2.316238    1.771862
H       -0.030446    0.715619    2.243825
C        0.084144    2.130556   -0.838536
H        1.121607    2.468560   -0.783249
H       -0.129322    1.769106   -1.846517
H       -0.558930    2.990377   -0.621775
F       -0.440026   -1.669717    0.236402
Ni       1.203168   -0.604048   -0.165974
C        3.095898    0.356726   -0.039519
C        2.771868    0.030089   -1.345764
H        2.815507    1.346867    0.320679
H        1.935593   -1.850965   -0.290180
H        3.222393   -0.828407   -1.835111
H        2.285334    0.752561   -1.997546
C        4.061153   -0.397749    0.827388
H        4.308706   -1.378015    0.413726
H        4.985505    0.190683    0.911441
H        3.677793   -0.527622    1.845433

33
Ni-G-c_092, G=-766.899415 a.u.
C       -3.694869   -1.451829    0.073665
C       -2.418238   -1.707473   -0.356256
C       -1.241153   -0.881361   -0.337533
C       -4.228059   -0.271823    0.656519
C       -1.217048    0.532806    0.009744
C       -3.579947    0.920594    0.865884
C       -2.243610    1.278108    0.538503
H       -4.394721   -2.277783   -0.028155
H       -2.209439   -2.701561   -0.743172
H       -5.270470   -0.320992    0.959483
H       -4.165676    1.718393    1.314729
O       -0.148016   -1.447662   -0.669235
N        0.080279    1.145414   -0.277099
C        0.444251    2.275382    0.607853
H        0.347941    1.973359    1.653077
H        1.482262    2.549066    0.407337
H       -0.168545    3.167232    0.427128
H       -2.013077    2.317545    0.750181
C        0.090066    1.600828   -1.707424
H        1.079514    1.993618   -1.950320
H       -0.128282    0.758829   -2.367400
H       -0.657050    2.389023   -1.863783
Ni       1.452591   -0.511899   -0.347521
C        3.122601    0.087980    0.865606
C        3.321966    0.391039   -0.464005
H        2.664829    0.846550    1.501576
H        2.174721   -1.747685   -0.574033
H        3.948896   -0.235268   -1.092651
H        3.098788    1.383608   -0.850218
C        3.726034   -1.077989    1.594356
H        4.181688   -1.798860    0.911822
H        4.501583   -0.699825    2.274941
H        2.984710   -1.596243    2.212123

31
Ni-G-c_093, G=-728.441660 a.u.
C       -3.903280   -0.885033    0.040413
C       -2.724734   -1.622552    0.061346
C       -1.470821   -0.971998    0.050030
C       -1.462148    0.438400    0.019220
C       -2.648181    1.173445    0.009818
C       -3.878662    0.515373    0.012642
H       -4.857521   -1.406710    0.043653
H       -2.734788   -2.708222    0.081510
H       -2.621237    2.260728   -0.003054
H       -4.802584    1.085553   -0.006733
O       -0.339710   -1.660997    0.072551
N       -0.127295    1.057458    0.059174
C        0.042255    2.071803   -1.002369
H       -0.645724    2.918426   -0.876248
H        1.064812    2.462204   -0.976968
H       -0.145008    1.609254   -1.974063
C        0.083857    1.673168    1.394793
H       -0.667067    2.449584    1.593561
H        0.000752    0.898577    2.160421
H        1.076899    2.128707    1.449455
Ni       1.164527   -0.641051   -0.176730
C        3.015005    0.362389    0.072884
C        2.783419    0.076175   -1.256542
H        2.726005    1.346176    0.439650
H        1.872594   -1.912920   -0.255736
H        3.252718   -0.775491   -1.738928
H        2.343085    0.814863   -1.921191
C        3.932096   -0.416404    0.978514
H        4.195824   -1.385161    0.546650
H        4.856564    0.153875    1.149013
H        3.473842   -0.592829    1.958315

35
Ni-G-c_094, G=-768.091545 a.u.
C        2.735879    1.340591    0.298718
C        1.535936    0.720334   -0.030663
C        1.384773   -0.670902    0.043491
C        2.471356   -1.443170    0.453406
C        3.681669   -0.833821    0.795272
C        3.811609    0.549890    0.715252
H        2.844930    2.416939    0.250035
H        2.385619   -2.522459    0.512475
H        4.516627   -1.445103    1.121218
H        4.748333    1.029042    0.981052
C       -0.274011   -2.438094    0.417053
H       -1.285278   -2.748266    0.144173
H        0.395852   -3.279578    0.208602
H       -0.234966   -2.206683    1.483398
C        0.498323    2.849846   -0.660662
H       -0.457903    3.156379   -1.075094
H        0.680203    3.351002    0.293364
H        1.305419    3.050701   -1.368741
N        0.092718   -1.233736   -0.369518
C        0.156546   -1.590131   -1.823215
H        0.929453   -2.347885   -1.998797
H       -0.810020   -1.985577   -2.145006
H        0.393968   -0.699747   -2.409358
O        0.398044    1.416546   -0.451208
Ni      -1.252139    0.383753   -0.266787
C       -2.933976   -0.398166    0.828932
C       -3.077166   -0.546115   -0.537237
H       -2.460586   -1.207368    1.384287
H       -2.036512    1.610581   -0.316673
H       -3.716546    0.124628   -1.104794
H       -2.803739   -1.477242   -1.027911
C       -3.617536    0.639137    1.669955
H       -4.081437    1.422700    1.066728
H       -4.399486    0.140708    2.260143
H       -2.927816    1.099546    2.385414

39
Ni-G-c_095, G=-1074.136631 a.u., freq(imag)=i75.51
C        1.599111   -0.836254   -0.012051
C        1.682775    0.562090   -0.067728
C        2.939606    1.177333   -0.186581
C        4.100989    0.413725   -0.249390
C        4.011109   -0.979126   -0.190779
C        2.770082   -1.602108   -0.072263
H        3.009092    2.260858   -0.230220
H        5.068274    0.897428   -0.342151
H        4.910016   -1.586195   -0.236805
H        2.730131   -2.685120   -0.026706
N        0.277366   -1.506194    0.118342
P        0.118091    1.488951    0.030962
C        0.078233   -2.440079   -1.040920
H        0.883114   -3.180727   -1.090903
H       -0.876982   -2.949974   -0.921529
H        0.068980   -1.862789   -1.967663
C        0.245072   -2.283270    1.403600
H       -0.714797   -2.792644    1.484414
H        1.054798   -3.019998    1.434036
H        0.361685   -1.593276    2.241771
C        0.092931    2.608895   -1.436033
H       -0.811818    3.225374   -1.411124
H        0.963379    3.272685   -1.449180
H        0.084528    2.017334   -2.355891
C        0.302542    2.643672    1.458569
H        1.168466    3.301214    1.331590
H       -0.594951    3.264298    1.548759
H        0.422240    2.073311    2.384003
Ni      -1.337352   -0.277997    0.157632
C       -3.425546    0.202964   -0.531160
C       -3.024628    0.947639    0.555518
H       -3.177592    0.588581   -1.522389
H       -2.132903   -1.513188    0.272286
H       -3.356197    0.676866    1.556772
H       -2.660596    1.960390    0.425700
C       -4.450251   -0.896033   -0.510068
H       -4.598501   -1.303050    0.492938
H       -5.402087   -0.465670   -0.853600
H       -4.197509   -1.709409   -1.194913

33
Ni-G-c_096, G=-1089.865568 a.u.
C       -3.928483   -1.110301    0.324187
C       -2.683516   -1.540027   -0.078032
C       -1.425676   -0.863655   -0.168070
C       -4.325511    0.171741    0.769599
C       -1.252142    0.566116   -0.046349
C       -3.546138    1.304153    0.807311
C       -2.199943    1.470805    0.395027
H       -4.704201   -1.872067    0.325454
H       -2.619537   -2.595768   -0.330495
H       -5.356242    0.271097    1.099118
H       -4.026808    2.212249    1.161579
N        0.066720    1.068536   -0.454357
C        0.459207    2.354925    0.173666
H        0.378457    2.279126    1.260065
H        1.494752    2.564452   -0.095545
H       -0.142104    3.200006   -0.183102
H       -1.874448    2.502915    0.448890
C        0.060155    1.244601   -1.950203
H        1.059825    1.536351   -2.277426
H       -0.208328    0.305677   -2.435464
H       -0.654570    2.026282   -2.235837
S       -0.076384   -1.890202   -0.442221
Ni       1.552903   -0.456131   -0.229114
C        3.205681    0.471706    0.885332
C        3.409230    0.553627   -0.470139
H        2.703254    1.301457    1.382839
H        2.368551   -1.658235   -0.258452
H        4.061713   -0.147696   -0.982730
H        3.140464    1.449253   -1.026258
C        3.834499   -0.538449    1.801209
H        4.335706   -1.337191    1.249605
H        4.576417   -0.028514    2.431278
H        3.096744   -0.985675    2.476494

31
Ni-G-c_097, G=-1051.425504 a.u.
C       -1.620625   -0.879295   -0.049906
C       -1.482438    0.513338    0.077478
C       -2.582725    1.305399    0.420376
C       -3.828490    0.724727    0.659505
C       -3.976120   -0.658411    0.533496
C       -2.886484   -1.448202    0.178772
H       -2.481035    2.382885    0.505567
H       -4.672088    1.349357    0.938431
H       -4.941146   -1.123839    0.716689
H       -2.996892   -2.524749    0.085622
N       -0.171687    1.110216   -0.242453
C        0.160438    2.238655    0.653677
H        1.167425    2.596300    0.425343
H       -0.525207    3.086589    0.529474
H        0.121086    1.900534    1.691540
C       -0.214449    1.590338   -1.654791
H        0.756372    2.006825   -1.936040
H       -0.442896    0.746270   -2.307974
H       -0.984597    2.364392   -1.777068
S       -0.245549   -1.912976   -0.481024
Ni       1.322814   -0.418840   -0.296067
C        2.968319    0.414052    0.777537
C        3.070001    0.733928   -0.558995
H        2.479826    1.125988    1.441767
H        2.147461   -1.599033   -0.530843
H        3.717802    0.168185   -1.222550
H        2.724473    1.693994   -0.933589
C        3.750980   -0.667328    1.473668
H        4.237449   -1.337066    0.760034
H        4.524553   -0.207672    2.106204
H        3.108782   -1.268527    2.125938

35
Ni-G-c_098, G=-1091.081930 a.u.
C        1.677249    0.626666   -0.154917
C        1.446466   -0.735510    0.088709
C        2.501746   -1.516279    0.573336
C        3.751204   -0.945913    0.820174
C        3.974155    0.406230    0.560436
C        2.938255    1.191308    0.057669
H        2.363652   -2.573921    0.765278
H        4.553253   -1.567460    1.205562
H        4.948917    0.848102    0.740391
H        3.109997    2.240180   -0.163724
N        0.132146   -1.315427   -0.242058
C       -0.244126   -2.405798    0.697298
H       -1.256304   -2.741168    0.465335
H        0.416337   -3.274283    0.602387
H       -0.205347   -2.036144    1.723889
C        0.191795   -1.874776   -1.633121
H       -0.782826   -2.290196   -1.899472
H        0.447908   -1.083601   -2.340690
H        0.947885   -2.666650   -1.697371
S        0.334359    1.619844   -0.824370
C        0.198382    2.985194    0.401920
H        1.096228    3.602544    0.342263
H       -0.671559    3.574088    0.105247
H        0.065799    2.589885    1.409340
Ni      -1.320196    0.221188   -0.355299
C       -3.044991   -0.521907    0.834977
C       -3.142717   -0.854846   -0.492986
H       -2.552017   -1.223356    1.507402
H       -2.153143    1.400844   -0.569300
H       -3.772469   -0.281505   -1.168176
H       -2.808620   -1.824854   -0.852916
C       -3.772427    0.605741    1.506499
H       -4.245633    1.278761    0.787809
H       -4.552201    0.178963    2.152651
H       -3.109080    1.186323    2.156825

25
Ni-G-c_099, G=-1092.587707 a.u.
C       -3.709249   -1.440385    0.075821
C       -4.424681   -0.220255    0.192905
C       -3.910791    1.054780    0.225274
C       -2.358973   -1.660683   -0.032447
C       -2.553752    1.457456    0.149748
C       -1.245975   -0.746406   -0.062587
C       -1.421537    0.690704    0.026050
H       -4.323744   -2.337293    0.070890
H       -5.505114   -0.311230    0.265062
H       -4.622690    1.869857    0.320274
H       -2.028116   -2.692966   -0.112094
H       -2.390226    2.530891    0.196090
O       -0.091581   -1.266850   -0.171065
Cl       0.101497    1.595625   -0.037218
Ni       1.576056   -0.395534   -0.271439
C        3.440061    0.439517    0.380946
C        3.344467    0.398742   -0.994965
H        3.086087    1.337256    0.892184
H        2.217860   -1.669773   -0.415523
H        3.853913   -0.371135   -1.568565
H        2.982165    1.257848   -1.557391
C        4.223196   -0.520243    1.228265
H        4.545428   -1.399790    0.665586
H        5.114833   -0.002337    1.607659
H        3.650630   -0.846561    2.103288

25
Ni-G-c_100, G=-732.229100 a.u.
C       -3.712149   -1.158318    0.146546
C       -4.286865    0.139221    0.208877
C       -3.644935    1.356776    0.177174
C       -2.396061   -1.543271    0.040375
C       -2.253566    1.604896    0.074308
C       -1.205737   -0.748133   -0.039574
C       -1.243840    0.693096   -0.016294
H       -4.426546   -1.976840    0.189125
H       -5.369882    0.167223    0.291844
H       -4.268344    2.244122    0.237142
H       -2.183819   -2.608792    0.008612
H       -1.936428    2.644939    0.064718
O       -0.080539   -1.340104   -0.133438
F        0.024036    1.228784   -0.106953
Ni       1.527321   -0.369535   -0.268128
C        3.256398    0.695231    0.367158
C        3.167503    0.629722   -1.008456
H        2.771533    1.536699    0.868440
H        2.286939   -1.577102   -0.375900
H        3.776778   -0.066727   -1.578852
H        2.683726    1.425097   -1.574642
C        4.167993   -0.134611    1.223243
H        4.614732   -0.962894    0.667925
H        4.975595    0.508502    1.598939
H        3.646285   -0.533142    2.100180

29
Ni-G-c_101, G=-747.492331 a.u.
C       -3.731066   -1.362347    0.104949
C       -4.330046   -0.087641    0.231213
C       -3.695001    1.133935    0.249005
C       -2.402672   -1.695380   -0.026048
C       -2.313731    1.427140    0.147343
C       -1.230966   -0.877594   -0.075179
C       -1.240010    0.577253    0.005259
H       -4.419265   -2.204090    0.112401
H       -5.412357   -0.075088    0.323987
H       -4.332300    2.007631    0.355236
H       -2.159171   -2.751234   -0.109554
H       -2.087620    2.486514    0.190556
O        0.048590    1.059076   -0.080929
O       -0.110448   -1.477317   -0.199292
C        0.289136    2.484067   -0.073243
H       -0.223962    2.957096   -0.914552
H       -0.033954    2.917005    0.877120
H        1.364708    2.603947   -0.185604
Ni       1.482280   -0.503833   -0.280552
C        3.277868    0.403447    0.423696
C        3.200685    0.427497   -0.953405
H        2.869435    1.250074    0.979767
H        2.208427   -1.731376   -0.444040
H        3.759478   -0.282362   -1.557238
H        2.800986    1.289877   -1.484711
C        4.115017   -0.545892    1.232361
H        4.499890   -1.370912    0.628289
H        4.966993    0.006925    1.651359
H        3.554441   -0.957655    2.078507

27
Ni-G-c_102, G=-974.930668 a.u.
C       -3.830534   -1.340278    0.083370
C       -2.579168   -1.883187    0.084791
C       -1.430009   -1.021532    0.031354
C       -1.652422    0.451401    0.040217
C       -2.999413    0.955044    0.023410
C       -4.049433    0.087616    0.046218
H       -4.697661   -1.994246    0.104345
H       -2.406772   -2.953813    0.099416
H       -3.170481    2.026401    0.004361
H       -5.068500    0.460673    0.041989
O       -0.263188   -1.516513   -0.020157
C       -0.551909    3.129375    0.082977
H       -1.170155    3.432186    0.935811
H        0.389634    3.682654    0.124557
H       -1.075568    3.388140   -0.844103
P       -0.194437    1.326004    0.154800
Ni       1.348588   -0.525183   -0.234065
C        3.295136    0.314187    0.238757
C        3.097329    0.242115   -1.121168
H        2.993647    1.226247    0.755429
H        1.966414   -1.781379   -0.616417
H        3.554695   -0.545659   -1.712710
H        2.692628    1.087921   -1.673932
C        4.089406   -0.664931    1.049737
H        4.349029   -1.559504    0.478440
H        5.017240   -0.177166    1.379862
H        3.553551   -0.964164    1.958028

33
Ni-G-c_103, G=-1053.529768 a.u.
C       -3.766701   -1.732920    0.080684
C       -2.421280   -1.960008   -0.029696
C       -1.309098   -1.035831   -0.060708
C       -4.472804   -0.502875    0.198780
C       -1.432065    0.410630    0.030048
C       -3.949920    0.765580    0.231657
C       -2.583089    1.154184    0.156105
H       -4.390440   -2.623675    0.077141
H       -2.093944   -2.993380   -0.110368
H       -5.554145   -0.586659    0.271297
H       -4.658452    1.584189    0.327159
O       -0.161981   -1.580789   -0.175453
C        0.255117    2.343994    1.447630
H        0.234555    1.733247    2.354836
H        1.184944    2.922637    1.444187
H       -0.585165    3.045553    1.467756
H       -2.442692    2.232970    0.207214
C        0.071641    2.441188   -1.451431
H        0.999080    3.018384   -1.529370
H       -0.069514    1.891381   -2.386471
H       -0.760213    3.140136   -1.316464
P        0.225009    1.253574   -0.043664
Ni       1.526083   -0.716035   -0.264688
C        3.469031    0.051064    0.296932
C        3.403888   -0.198160   -1.055467
H        3.228114    1.054495    0.646807
H        2.105263   -2.053842   -0.416559
H        3.848503   -1.091388   -1.482471
H        3.135260    0.589561   -1.756195
C        4.099988   -0.859254    1.310080
H        4.307318   -1.849043    0.896191
H        5.045530   -0.413840    1.649251
H        3.468140   -0.974607    2.198211

23
Ni-G-c_104, G=-991.881995 a.u.
C       -1.501590   -0.789491   -0.009477
C       -1.570033    0.725199    0.048341
C       -2.857563    1.343479    0.144821
C       -3.976689    0.564586    0.192576
C       -3.911165   -0.888884    0.144130
C       -2.729450   -1.550222    0.047826
H       -2.917747    2.425939    0.182319
H       -4.954327    1.030818    0.269641
H       -4.842993   -1.444924    0.185321
H       -2.656645   -2.631585    0.007026
O       -0.390876   -1.355145   -0.104756
S       -0.138623    1.567393    0.005324
Ni       1.262414   -0.409314   -0.254453
C        3.179069    0.507365    0.287840
C        3.046599    0.339821   -1.072097
H        2.819184    1.438771    0.728285
H        1.938975   -1.681410   -0.437932
H        3.554699   -0.470147   -1.587772
H        2.641215    1.135999   -1.695028
C        3.966042   -0.384734    1.197639
H        4.282349   -1.306149    0.702937
H        4.860103    0.161028    1.530845
H        3.401244   -0.637401    2.102298

25
Ni-G-c_105, G=-1030.831381 a.u.
C       -3.740183   -1.334035    0.100091
C       -4.393167   -0.098753    0.203587
C       -3.796685    1.155686    0.215895
C       -2.387924   -1.607969   -0.010959
C       -2.442545    1.499631    0.130084
C       -1.250946   -0.751521   -0.055694
C       -1.287389    0.715267    0.005544
H       -4.386255   -2.209905    0.108071
H       -5.477052   -0.127153    0.282591
H       -4.474338    2.002655    0.304782
H       -2.105668   -2.655734   -0.078207
H       -2.242418    2.568009    0.163479
O       -0.115505   -1.342669   -0.159279
S        0.246324    1.511164   -0.084734
Ni       1.513992   -0.421655   -0.258364
C        3.331071    0.501137    0.347110
C        3.289903    0.346939   -1.022881
H        2.975796    1.439604    0.769521
H        2.195771   -1.730295   -0.365841
H        3.819102   -0.466109   -1.509970
H        2.934763    1.150211   -1.662843
C        4.090542   -0.389703    1.291041
H        4.404727   -1.317889    0.806699
H        4.983273    0.140148    1.653596
H        3.487309   -0.644551    2.169375

29
Ni-G-c_106, G=-1070.472285 a.u.
C       -3.766559   -1.478026    0.327806
C       -4.457690   -0.278876    0.000207
C       -3.916128    0.942614   -0.316503
C       -2.420094   -1.724186    0.382579
C       -2.543599    1.303047   -0.390481
C       -1.289493   -0.861506    0.128432
C       -1.406714    0.554038   -0.184045
H       -4.403086   -2.328012    0.561601
H       -5.542581   -0.344386    0.006147
H       -4.613728    1.745304   -0.539507
H       -2.107309   -2.730469    0.649238
H       -2.369714    2.342504   -0.660301
O       -0.147844   -1.417108    0.207874
S        0.174515    1.414238   -0.375853
C        0.321608    2.236274    1.268021
H        0.317376    1.500838    2.074214
H        1.270914    2.777346    1.259047
H       -0.494440    2.950777    1.390176
Ni       1.502960   -0.599211   -0.207549
C        3.457467    0.293780   -0.032752
C        3.221229   -0.160558   -1.311399
H        3.204340    1.330767    0.193381
H        2.119462   -1.904677   -0.083245
H        3.641458   -1.100394   -1.657527
H        2.822029    0.502818   -2.075918
C        4.287075   -0.413258    0.999988
H        4.505571   -1.444694    0.713084
H        5.236929    0.125752    1.120091
H        3.797819   -0.416589    1.980420

23
Ni-G-c_107, G=-1054.141541 a.u.
C        1.703196    0.574954    0.055394
C        1.227585   -0.748439   -0.061080
C        2.231192   -1.747577   -0.010111
C        3.572723   -1.416053    0.142315
C        3.988454   -0.082239    0.252716
C        3.034044    0.934925    0.208598
H        1.911695   -2.781963   -0.095940
H        4.312668   -2.211798    0.176026
H        5.038445    0.165494    0.371698
H        3.317016    1.979871    0.291019
O       -0.046705   -1.037431   -0.207900
Cl       0.420700    1.833149   -0.007852
Ni      -1.308207    0.369308   -0.253654
C       -2.825123   -0.974658    0.318313
C       -2.788229   -0.809624   -1.054170
H       -2.191765   -1.750334    0.744859
H       -2.278217    1.487871   -0.302436
H       -3.516764   -0.185097   -1.562905
H       -2.181676   -1.471295   -1.666133
C       -3.846929   -0.361340    1.232692
H       -4.410327    0.435125    0.739599
H       -4.550911   -1.139957    1.559913
H       -3.380115    0.047695    2.135306

23
Ni-G-c_108, G=-693.771052 a.u.
C       -1.576439   -0.688921    0.023029
C       -1.235057    0.670257   -0.047689
C       -2.327785    1.559192    0.047403
C       -3.627335    1.073204    0.197069
C       -3.898277   -0.298742    0.259386
C       -2.840505   -1.212630    0.169652
H       -2.125477    2.624997   -0.001133
H       -4.448692    1.781854    0.266565
H       -4.915230   -0.658986    0.376215
H       -2.992158   -2.286531    0.212332
O        0.025432    1.038200   -0.194244
F       -0.459377   -1.556026   -0.072863
Ni       1.203050   -0.441013   -0.274336
C        2.786345    0.773084    0.347190
C        2.752538    0.646473   -1.032879
H        2.205898    1.581660    0.787854
H        2.092814   -1.624207   -0.349122
H        3.445333   -0.009781   -1.551194
H        2.203958    1.368438   -1.631582
C        3.757195    0.070408    1.252357
H        4.266969   -0.752499    0.744939
H        4.510693    0.792057    1.599468
H        3.257368   -0.323966    2.143669

27
Ni-G-c_109, G=-709.031559 a.u.
C       -2.689434   -1.537142    0.034228
C       -1.440523   -0.896748   -0.047113
C       -1.436829    0.513486    0.037033
C       -2.593657    1.263780    0.195187
C       -3.823800    0.596909    0.273876
C       -3.861206   -0.795936    0.192931
H       -2.708360   -2.620875   -0.030456
H       -2.560035    2.346511    0.257550
H       -4.737444    1.170520    0.396424
H       -4.814516   -1.314771    0.253133
O       -0.306136   -1.572925   -0.194720
O       -0.139651    1.048122   -0.056392
C       -0.004608    2.465495   -0.057590
H        1.057896    2.684019   -0.170508
H       -0.560479    2.902719   -0.894435
H       -0.366944    2.888020    0.886293
Ni       1.196545   -0.534493   -0.278894
C        2.914789    0.447139    0.403363
C        2.840244    0.492439   -0.976258
H        2.480660    1.270030    0.972670
H        1.942836   -1.757869   -0.457867
H        3.431356   -0.180931   -1.590225
H        2.401292    1.342871   -1.493254
C        3.817006   -0.465093    1.191125
H        4.222109   -1.267541    0.569130
H        4.655936    0.113879    1.603059
H        3.286845   -0.918328    2.035714

31
Ni-G-c_110, G=-1015.071265 a.u.
C       -3.885958   -1.324775    0.153048
C       -2.634113   -1.901921   -0.000286
C       -1.467935   -1.096585   -0.049382
C       -1.635632    0.311100    0.059976
C       -2.912055    0.875091    0.214822
C       -4.042509    0.067765    0.262680
H       -4.763989   -1.966060    0.188749
H       -2.513111   -2.977721   -0.084661
H       -3.019078    1.955807    0.297221
H       -5.029429    0.505042    0.381625
O       -0.286797   -1.674300   -0.190270
C       -0.233603    2.425982   -1.413327
H       -1.100499    3.081527   -1.276010
H        0.667985    3.045179   -1.481539
H       -0.353066    1.879347   -2.353369
C       -0.021477    2.320975    1.460551
H       -0.899794    2.974189    1.504108
H        0.004455    1.708579    2.366677
H        0.877966    2.946473    1.435481
P       -0.074902    1.210911   -0.022574
Ni       1.297588   -0.715518   -0.278343
C        3.155138    0.135299    0.326704
C        3.092755    0.032754   -1.046307
H        2.852690    1.074485    0.787583
H        1.944935   -2.030191   -0.467039
H        3.587733   -0.778899   -1.569531
H        2.768467    0.872230   -1.656099
C        3.887861   -0.820639    1.227593
H        4.155920   -1.741034    0.702510
H        4.806564   -0.345396    1.601032
H        3.282879   -1.088597    2.101214

25
Ni-G-c_111, G=-1030.844320 a.u.
C        3.927245    0.680900    0.216149
C        4.256087   -0.666939    0.185997
C        3.366574   -1.746054    0.072945
C        2.667792    1.291630    0.143775
C        1.987752   -1.743520   -0.034085
C        1.383233    0.753084    0.021037
C        1.044824   -0.673810   -0.066485
H        4.762402    1.372339    0.309506
H        5.312035   -0.915316    0.257657
H        3.825488   -2.733045    0.068464
H        2.686429    2.378504    0.190387
H        1.502374   -2.713507   -0.111220
O       -0.188074   -0.996252   -0.181172
S        0.035366    1.856204   -0.036711
Ni      -1.553354    0.368427   -0.235563
C       -3.074778   -1.031844    0.318054
C       -3.036176   -0.877491   -1.047279
H       -2.438205   -1.798122    0.759030
H       -2.507301    1.484384   -0.277634
H       -3.758016   -0.251698   -1.563996
H       -2.417199   -1.527599   -1.659896
C       -4.096849   -0.411558    1.229804
H       -4.670531    0.368245    0.721583
H       -4.793898   -1.184716    1.583925
H       -3.625154    0.028947    2.115233

27
Ni-G-c_112, G=-1032.019909 a.u.
C       -1.614024    0.487196   -0.209514
C       -1.488818   -0.873805    0.170188
C       -2.692409   -1.591018    0.380203
C       -3.926399   -0.977440    0.213617
C       -4.027406    0.368675   -0.171830
C       -2.861697    1.096920   -0.387548
H       -2.613683   -2.633975    0.671942
H       -4.831824   -1.556666    0.379599
H       -4.998679    0.833924   -0.309572
H       -2.909752    2.137619   -0.698861
O       -0.324801   -1.474137    0.336246
S       -0.090125    1.382867   -0.459719
C        0.106985    2.226776    1.165793
H        1.051627    2.777768    1.149077
H       -0.717153    2.929883    1.303291
H        0.113422    1.492930    1.974199
Ni       1.235107   -0.631044   -0.160090
C        3.119601    0.346843   -0.062025
C        2.890890   -0.161081   -1.323385
H        2.837784    1.382132    0.129812
H        1.884040   -1.917832    0.057401
H        3.343916   -1.095335   -1.641152
H        2.458523    0.457469   -2.105792
C        4.009812   -0.283788    0.974602
H        4.251877   -1.319078    0.720554
H        4.946625    0.286408    1.051755
H        3.541485   -0.274456    1.965214

27
Ni-G-c_113, G=-1093.772311 a.u.
C        3.813872    1.008007   -0.359174
C        2.521073    1.508818   -0.184780
C        1.455568    0.625913   -0.000543
C        1.722100   -0.745388    0.001013
C        3.001450   -1.255973   -0.171476
C        4.059304   -0.363735   -0.352935
H        4.631383    1.707126   -0.501674
H        2.361756    2.579533   -0.197180
H        3.165237   -2.328340   -0.163091
H        5.065289   -0.745899   -0.488841
O        0.133520    1.035428    0.181847
C       -0.084141    2.459029    0.337896
H       -1.141460    2.588255    0.556653
H        0.512819    2.834429    1.172222
H        0.169647    2.980422   -0.588215
Cl       0.373162   -1.880948    0.232538
Ni      -1.354781   -0.419339    0.286272
C       -3.034395    0.654583   -0.488679
C       -3.063570    0.567580    0.891734
H       -2.522881    1.505062   -0.942647
H       -2.220093   -1.566753    0.379197
H       -3.726397   -0.134444    1.390473
H       -2.648357    1.353673    1.519928
C       -3.866818   -0.168882   -1.425918
H       -4.349203   -1.010074   -0.922556
H       -4.647044    0.476636   -1.852956
H       -3.275395   -0.545147   -2.267685

27
Ni-G-c_114, G=-733.405583 a.u.
C       -3.843485    0.639073    0.316012
C       -2.606866    1.288630    0.216245
C       -1.456699    0.524757    0.030854
C       -1.592074   -0.857256   -0.046898
C       -2.792055   -1.525335    0.047485
C       -3.942163   -0.749654    0.233802
H       -4.737254    1.237032    0.460086
H       -2.557834    2.368702    0.283531
H       -2.823013   -2.607212   -0.023179
H       -4.907828   -1.236917    0.312918
O       -0.158269    1.016550   -0.086294
F       -0.409395   -1.582849   -0.234782
C        0.002266    2.453880   -0.100912
H        1.065220    2.642724   -0.241313
H       -0.563911    2.881227   -0.932195
H       -0.328127    2.874898    0.851905
Ni       1.258985   -0.489199   -0.317046
C        3.006755    0.432713    0.454476
C        2.957641    0.461282   -0.931945
H        2.554545    1.261802    1.002253
H        2.053435   -1.672966   -0.500345
H        3.566040   -0.217893   -1.523284
H        2.546196    1.317810   -1.463871
C        3.859952   -0.488657    1.273532
H        4.280412   -1.303609    0.679866
H        4.686780    0.097201    1.699241
H        3.304833   -0.908587    2.119165

35
Ni-G-c_115, G=-1054.741438 a.u.
C        2.355571   -2.022652    0.151274
C        1.369677   -1.046771    0.006234
C        1.695568    0.318926    0.068572
C        3.031591    0.688592    0.276924
C        4.025463   -0.277629    0.421218
C        3.679891   -1.627002    0.358536
H        2.120762   -3.078551    0.112138
H        3.297498    1.741052    0.326489
H        5.056533    0.019252    0.582206
H        4.443145   -2.390531    0.472693
C        0.709002    2.535641   -1.611305
H       -0.073885    3.289698   -1.735903
H        1.677205    3.036102   -1.508432
H        0.727314    1.899851   -2.500539
C       -0.287839   -2.756545   -0.454947
H       -1.344692   -2.798724   -0.707100
H        0.304462   -3.124695   -1.296560
H       -0.096979   -3.354366    0.440334
C        0.431461    2.680561    1.294774
H        1.403196    3.183357    1.328358
H       -0.356200    3.432974    1.193678
H        0.277491    2.135751    2.230003
O        0.020112   -1.367650   -0.204981
P        0.337914    1.519010   -0.125488
Ni      -1.376899    0.186449   -0.237533
C       -3.209189   -0.929981    0.419062
C       -3.219300   -0.722064   -0.931079
H       -2.752408   -1.843135    0.803857
H       -2.088307    1.451146   -0.253146
H       -3.791459    0.091033   -1.369345
H       -2.828778   -1.462554   -1.626441
C       -3.949447   -0.103052    1.429678
H       -4.370444    0.803676    0.988187
H       -4.770705   -0.700823    1.847923
H       -3.304888    0.176819    2.271039

29
Ni-G-c_116, G=-1070.459671 a.u.
C       -3.963294   -1.032439    0.184648
C       -4.422005    0.291557    0.321575
C       -3.649432    1.434446    0.307658
C       -2.671081   -1.496402    0.027860
C       -2.254522    1.565280    0.143702
C       -1.416802   -0.827098   -0.054262
C       -1.267086    0.608483   -0.031769
H       -4.728337   -1.804211    0.213921
H       -5.492495    0.424034    0.451269
H       -4.177053    2.376016    0.433705
H       -2.578785   -2.577229   -0.043469
H       -1.920428    2.594836    0.166640
O        0.041289    1.017397   -0.196708
C        0.330376    2.429100   -0.361352
H       -0.255603    2.836827   -1.188333
H        0.132259    2.968996    0.567992
H        1.387786    2.488771   -0.602060
S       -0.050646   -1.863838   -0.196202
Ni       1.586522   -0.433647   -0.253427
C        3.307996    0.685525    0.464682
C        3.331013    0.567071   -0.904379
H        2.825423    1.560908    0.903586
H        2.403600   -1.617121   -0.311664
H        3.953142   -0.178586   -1.391614
H        2.929609    1.342600   -1.554192
C        4.109345   -0.149792    1.422114
H        4.570462   -1.009053    0.929122
H        4.905116    0.471573    1.855215
H        3.495682   -0.508382    2.255885

27
Ni-G-c_117, G=-1032.017486 a.u.
C       -3.841111    0.958738    0.272781
C       -2.547837    1.476062    0.153345
C       -1.470156    0.601687    0.019360
C       -1.644551   -0.791919    0.002564
C       -2.954082   -1.282309    0.123903
C       -4.041763   -0.420727    0.257329
H       -4.680027    1.640439    0.376663
H       -2.404279    2.549909    0.167941
H       -3.105116   -2.357812    0.111348
H       -5.044235   -0.829403    0.349051
O       -0.144487    1.047431   -0.105955
C        0.056797    2.460708   -0.176101
H        1.123696    2.623212   -0.316079
H       -0.491399    2.882736   -1.024736
H       -0.266939    2.942337    0.752648
S       -0.276815   -1.908905   -0.161755
Ni       1.315595   -0.438375   -0.254483
C        2.996056    0.669807    0.416316
C        2.948438    0.654121   -0.962245
H        2.523828    1.498638    0.945042
H        2.119545   -1.633075   -0.376993
H        3.568638   -0.029696   -1.534595
H        2.490083    1.461675   -1.528362
C        3.909115   -0.181938    1.257931
H        4.350780   -0.995209    0.675941
H        4.722519    0.437100    1.663153
H        3.375753   -0.618684    2.109122

31
Ni-G-c_118, G=-1071.670010 a.u.
C        3.774495   -1.204656    0.440998
C        2.468656   -1.693859    0.352753
C        1.428691   -0.818581    0.038708
C        1.698369    0.539962   -0.179291
C        3.012368    1.011891   -0.111189
C        4.052795    0.141653    0.209694
H        4.576829   -1.893098    0.686682
H        2.285014   -2.745407    0.532663
H        3.217991    2.058470   -0.315613
H        5.070837    0.511894    0.267628
O        0.097525   -1.232734   -0.078374
C       -0.142555   -2.659077   -0.065541
H       -1.197658   -2.798465   -0.288463
H        0.462463   -3.143355   -0.835793
H        0.085070   -3.070959    0.920950
S        0.362599    1.652920   -0.626545
C        0.258006    2.757094    0.846505
H       -0.588290    3.424655    0.672200
H        0.108384    2.179395    1.758964
H        1.179361    3.339107    0.905571
Ni      -1.335414    0.235813   -0.379653
C       -3.070021   -0.777091    0.484474
C       -3.089488   -0.824072   -0.888376
H       -2.571765   -1.582118    1.026389
H       -2.156493    1.407699   -0.583738
H       -3.719917   -0.150318   -1.462104
H       -2.665408   -1.662625   -1.437533
C       -3.885120    0.158576    1.329306
H       -4.346586    0.952470    0.737010
H       -4.681694   -0.416149    1.821467
H       -3.285501    0.610143    2.127483

31
Ni-G-c_119, G=-1399.818574 a.u., freq(imag)=i77.88
C        4.184810    0.285132   -0.226022
C        2.995560    1.010506   -0.174740
C        1.754904    0.360857   -0.052539
C        1.777701   -1.033719    0.015131
C        2.943648   -1.787546   -0.032372
C        4.158349   -1.109366   -0.155029
H        5.131316    0.807521   -0.321162
H        3.031260    2.094982   -0.230333
H        2.910188   -2.870224    0.024255
H        5.082183   -1.677885   -0.194413
P        0.160336    1.263701    0.025481
C        0.148436    2.355263   -1.460871
H       -0.757522    2.970349   -1.453535
H        1.017840    3.019889   -1.478172
H        0.148289    1.745874   -2.369039
C        0.337469    2.428894    1.443396
H       -0.560237    3.050920    1.520062
H        0.448302    1.864632    2.373666
H        1.205418    3.083507    1.317135
Cl       0.234760   -1.945254    0.174816
Ni      -1.455978   -0.416865    0.194273
C       -3.500093    0.050135   -0.554131
C       -3.081464    0.826303    0.513487
H       -3.224558    0.386305   -1.556040
H       -2.298877   -1.607072    0.371735
H       -3.445384    0.612756    1.517483
H       -2.687711    1.822755    0.342919
C       -4.563206   -1.009073   -0.504747
H       -4.747665   -1.366317    0.511153
H       -5.489855   -0.557565   -0.887949
H       -4.328236   -1.858737   -1.150872

33
Ni-G-c_120, G=-1376.493173 a.u., freq(imag)=i91.05
C        4.178573   -1.056443   -0.035817
C        2.906970   -1.573509    0.050625
C        1.621965   -0.932134    0.046690
C        4.597279    0.293580   -0.149288
C        1.416404    0.489779   -0.023340
C        3.797736    1.411160   -0.180782
C        2.381281    1.476082   -0.111016
H        4.979081   -1.792035   -0.016441
H        2.852952   -2.656785    0.127828
H        5.670333    0.455561   -0.211777
H        4.301385    2.370783   -0.263865
C       -0.510287    2.276313   -1.313841
H       -0.350174    1.784762   -2.277974
H       -1.521053    2.693421   -1.305348
H        0.198889    3.103001   -1.208778
H        2.005940    2.496827   -0.136383
C       -0.396725    2.051769    1.591679
H       -1.384813    2.503664    1.716355
H       -0.203098    1.408964    2.455340
H        0.349193    2.852426    1.564795
S        0.303986   -2.043995    0.144995
P       -0.374460    1.033456    0.047204
Ni      -1.585057   -0.917097    0.025157
C       -3.643212   -0.111581    0.271994
C       -3.613209   -1.028550   -0.750469
H       -3.836582   -0.484145    1.279486
H       -2.032639   -2.311507    0.123831
H       -3.538497   -0.697829   -1.785947
H       -3.907486   -2.059989   -0.601141
C       -3.845197    1.365230    0.063957
H       -3.573097    1.678861   -0.948209
H       -4.913125    1.586278    0.197458
H       -3.311961    1.978384    0.796044

31
Ni-G-c_121, G=-1338.061412 a.u.
C       -4.105721    0.536676    0.267706
C       -2.868150    1.168928    0.183262
C       -1.689145    0.419767    0.054598
C       -1.737828   -0.988948    0.008961
C       -2.996456   -1.615363    0.094682
C       -4.159101   -0.861982    0.222522
H       -5.015728    1.121345    0.366655
H       -2.819988    2.255789    0.216398
H       -3.049346   -2.699745    0.060298
H       -5.118792   -1.368877    0.287790
P       -0.030800    1.158741   -0.065588
C        0.081593    2.320200    1.373727
H        1.018728    2.885782    1.328809
H       -0.752858    3.029255    1.388230
H        0.069042    1.742002    2.302341
C       -0.123861    2.323493   -1.503446
H        0.818432    2.874094   -1.600073
H       -0.284347    1.746858   -2.419086
H       -0.941698    3.043165   -1.390442
S       -0.283383   -2.010489   -0.155258
Ni       1.420219   -0.629388   -0.238529
C        3.247123    0.377719    0.320918
C        3.213959    0.164124   -1.037700
H        2.904177    1.339357    0.700364
H        2.113504   -1.934674   -0.356349
H        3.742012   -0.669752   -1.488368
H        2.861581    0.936035   -1.717411
C        3.991244   -0.479931    1.307792
H        4.298361   -1.428889    0.860455
H        4.887734    0.050457    1.660749
H        3.377218   -0.700709    2.188273

35
Ni-G-c_122, G=-1377.715736 a.u., freq(imag)=i66.61
C        4.173031    0.544584   -0.152068
C        2.969090    1.234735   -0.020882
C        1.743976    0.550111   -0.051535
C        1.758057   -0.843633   -0.220667
C        2.961725   -1.538508   -0.377546
C        4.168672   -0.841278   -0.330912
H        5.112869    1.087125   -0.123870
H        2.986372    2.313661    0.107222
H        2.960328   -2.611906   -0.542905
H        5.104269   -1.379716   -0.446431
P        0.125234    1.398436    0.096820
C        0.109418    2.656418   -1.253582
H       -0.810540    3.247194   -1.192267
H        0.964841    3.335291   -1.178591
H        0.136881    2.156293   -2.225830
C        0.243519    2.407083    1.637375
H       -0.668177    3.000550    1.759987
H        0.346959    1.749322    2.505004
H        1.098932    3.089084    1.604074
S        0.203905   -1.771151   -0.337017
C        0.267161   -2.804593    1.185031
H        0.299376   -2.180938    2.079076
H       -0.637692   -3.414974    1.180430
H        1.148141   -3.446671    1.132148
Ni      -1.434175   -0.306308    0.033431
C       -3.545690    0.290508   -0.530200
C       -3.082846    0.901598    0.612048
H       -3.323398    0.772881   -1.484458
H       -2.219413   -1.558013    0.051383
H       -3.382394    0.532799    1.591956
H       -2.687575    1.910803    0.573601
C       -4.573340   -0.802617   -0.587571
H       -4.696470   -1.305512    0.374680
H       -5.532555   -0.340534   -0.862293
H       -4.341487   -1.544684   -1.355955

25
Ni-G-c_123, G=-1415.555034 a.u.
C        3.994876    1.099697    0.157146
C        4.554746   -0.198208    0.207825
C        3.879138   -1.398130    0.173651
C        2.675517    1.487918    0.063519
C        2.484959   -1.610590    0.080460
C        1.455977    0.736734   -0.013003
C        1.452596   -0.697824   -0.000660
H        4.709916    1.917484    0.197862
H        5.637795   -0.248456    0.282072
H        4.477645   -2.303387    0.223375
H        2.513865    2.562616    0.042030
H        2.184458   -2.654708    0.070461
S        0.039458    1.706483   -0.117133
Cl      -0.140346   -1.481634   -0.105936
Ni      -1.682597    0.343213   -0.242362
C       -3.499508   -0.729809    0.361430
C       -3.413661   -0.599252   -1.004233
H       -3.071164   -1.623768    0.819185
H       -2.436769    1.566255   -0.324004
H       -3.973570    0.169037   -1.530767
H       -2.977908   -1.386388   -1.616894
C       -4.336459    0.124987    1.267351
H       -4.729535    1.006126    0.754111
H       -5.182627   -0.472854    1.632890
H       -3.773922    0.448997    2.149938

29
Ni-G-c_124, G=-1393.441432 a.u.
C       -4.043989   -1.147317    0.216134
C       -4.583964    0.120254   -0.116965
C       -3.888674    1.275824   -0.386405
C       -2.729532   -1.543543    0.312774
C       -2.484269    1.468655   -0.391144
C       -1.501019   -0.826131    0.116584
C       -1.444232    0.585750   -0.160411
H       -4.775463   -1.926886    0.414290
H       -5.668544    0.179818   -0.156563
H       -4.475672    2.159391   -0.622020
H       -2.581106   -2.588694    0.573001
H       -2.179135    2.485754   -0.626454
S       -0.092762   -1.806277    0.249063
S        0.201809    1.347097   -0.277478
C        0.331534    2.084948    1.407172
H        0.258499    1.310553    2.172339
H        1.308096    2.571433    1.459136
H       -0.449578    2.836664    1.534599
Ni       1.617210   -0.515116   -0.225558
C        3.529178    0.574174   -0.122297
C        3.304035    0.084170   -1.384388
H        3.201877    1.592558    0.093430
H        2.335906   -1.779571   -0.149136
H        3.778492   -0.831462   -1.724589
H        2.826112    0.697411   -2.145348
C        4.415691   -0.061507    0.909662
H        4.704004   -1.077347    0.628272
H        5.326543    0.542570    1.020971
H        3.934776   -0.093735    1.894040

23
Ni-G-c_125, G=-1377.114428 a.u.
C       -3.052651   -1.204129    0.138752
C       -1.792009   -0.627133    0.027624
C       -1.548496    0.751714    0.002721
C       -2.697613    1.567941    0.101965
C       -3.972037    1.023051    0.213524
C       -4.160193   -0.363539    0.232879
H       -3.162838   -2.283838    0.151010
H       -2.562726    2.645041    0.088398
H       -4.829487    1.686497    0.286634
H       -5.155170   -0.788863    0.320162
S        0.053429    1.470735   -0.141631
Cl      -0.384373   -1.731047   -0.091270
Ni       1.414380   -0.363823   -0.245357
C        3.129021    0.745306    0.332896
C        3.102553    0.532342   -1.034272
H        2.684686    1.661260    0.717146
H        2.232471   -1.611757   -0.309956
H        3.712930   -0.241753   -1.489129
H        2.673036    1.274844   -1.700899
C        3.973547   -0.028923    1.305390
H        4.370235   -0.945507    0.861165
H        4.814950    0.600170    1.629991
H        3.406016   -0.292766    2.204294

27
Ni-G-c_126, G=-1355.004200 a.u.
C        1.747831    0.407407    0.267851
C        1.511437   -0.934741   -0.086424
C        2.637892   -1.778111   -0.185577
C        3.920037   -1.299001    0.061090
C        4.129667    0.036235    0.427302
C        3.033671    0.887356    0.541083
H        2.486457   -2.818146   -0.458392
H        4.766739   -1.975419   -0.024203
H        5.130705    0.404239    0.631305
H        3.171426    1.922291    0.844782
S        0.338170    1.513537    0.440506
S       -0.109058   -1.566933   -0.390701
C        0.537567    2.580640   -1.045066
H        0.540632    1.970636   -1.949486
H       -0.308555    3.270229   -1.057231
H        1.474042    3.135474   -0.955769
Ni      -1.421658    0.268187   -0.098275
C       -3.196841   -0.935809    0.212822
C       -3.160644   -0.437553   -1.068472
H       -2.760137   -1.915269    0.397674
H       -2.186281    1.551161    0.058530
H       -3.741665    0.436860   -1.344747
H       -2.731568   -1.021452   -1.877780
C       -4.002917   -0.353154    1.339106
H       -4.383350    0.641894    1.093629
H       -4.854401   -1.014028    1.556593
H       -3.409638   -0.282977    2.257620

27
Ni-G-c_127, G=-1416.760738 a.u.
C       -2.962087   -1.451440   -0.079339
C       -1.750679   -0.773993   -0.136524
C       -1.609097    0.550052    0.290297
C       -2.737638    1.200873    0.807291
C       -3.965413    0.541348    0.869199
C       -4.076743   -0.777389    0.426575
H       -3.036340   -2.480075   -0.415642
H       -2.645019    2.221804    1.164755
H       -4.831189    1.056909    1.271813
H       -5.029230   -1.294964    0.479760
S       -0.045889    1.429316    0.218535
C       -0.185547    2.290934   -1.405521
H       -1.038740    2.970662   -1.368499
H        0.730906    2.871404   -1.536788
H       -0.299939    1.574433   -2.220676
Cl      -0.339498   -1.667742   -0.773085
Ni       1.462843   -0.345264   -0.306763
C        3.147627    0.320223    0.882846
C        3.284402    0.638938   -0.455478
H        2.657593    1.045955    1.532997
H        2.273014   -1.488181   -0.704495
H        3.940023    0.061882   -1.101589
H        2.980074    1.616320   -0.824895
C        3.824978   -0.823056    1.573697
H        4.283707   -1.521499    0.869846
H        4.609385   -0.414075    2.226359
H        3.133012   -1.369569    2.224047

29
Ni-G-c_128, G=-685.703467 a.u.
C        3.083011    0.515407    0.308406
C        1.074081    2.029103    0.158892
C        3.179335   -0.829871    0.199610
C        0.970583   -0.339652   -0.029402
H        4.040121   -1.479313    0.247872
N        1.885826   -1.324744   -0.007867
N        1.725952    0.800124    0.165427
C        1.604935   -2.752453   -0.173421
H        2.257955   -3.165621   -0.945906
H        1.776489   -3.280517    0.768626
H        0.567867   -2.876772   -0.479529
H        1.681363    2.920716    0.309981
H        3.834420    1.273853    0.466369
N       -0.189864    2.031050   -0.025694
C       -0.922609    3.298057   -0.043529
H       -1.427923    3.396435   -1.007221
H       -1.687002    3.272125    0.736742
H       -0.256771    4.153280    0.116560
Ni      -0.971064    0.254168   -0.254769
C       -2.029881   -1.586979    0.280031
C       -2.002951   -1.399147   -1.079215
H       -1.219532   -2.145571    0.746539
H       -2.277060    0.910146   -0.419311
H       -2.872954   -1.018893   -1.605315
H       -1.216790   -1.829440   -1.695258
C       -3.200211   -1.285933    1.168913
H       -3.969675   -0.708723    0.650923
H       -3.639519   -2.233999    1.509444
H       -2.892368   -0.740594    2.068257

25
Ni-G-c_129, G=-666.283482 a.u.
C       -3.101255   -0.379311    0.297736
C       -1.274252   -2.113363    0.128660
C       -3.026869    0.965207    0.209116
C       -0.886185    0.223303   -0.028841
H       -3.799811    1.716981    0.266537
N       -1.675994    1.302624    0.009447
N       -1.782966   -0.829091    0.149152
C       -1.224668    2.689583   -0.138022
H       -1.774420    3.167714   -0.952397
H       -1.398779    3.237252    0.791904
H       -0.161523    2.690694   -0.371607
O       -0.071755   -2.292615   -0.041964
H       -1.977666   -2.939795    0.267332
H       -3.940240   -1.042497    0.444742
Ni       0.981573   -0.618041   -0.269160
C        2.310503    0.993993    0.289934
C        2.247542    0.830194   -1.077378
H        1.602078    1.672163    0.764959
H        2.172638   -1.445282   -0.444214
H        3.050615    0.335209   -1.614753
H        1.541930    1.397063   -1.680862
C        3.427667    0.510616    1.165617
H        4.094217   -0.176553    0.639491
H        4.010159    1.379768    1.502383
H        3.048627    0.017302    2.067538

25
Ni-G-c_130, G=-989.251993 a.u.
C        3.135566    0.051212   -0.340575
C        1.597769   -1.898477   -0.189633
C        2.910806    1.373540   -0.210591
C        0.870539    0.382222    0.037373
H        3.589710    2.211742   -0.256765
N        1.534289    1.545776    0.021380
N        1.882707   -0.559751   -0.184508
C        0.945092    2.873415    0.215546
H        1.525052    3.418653    0.963850
H        0.955446    3.427267   -0.727334
H       -0.077536    2.762615    0.568217
H        2.441153   -2.564108   -0.364475
H        4.041688   -0.507447   -0.518463
S        0.072187   -2.468022    0.061453
Ni      -0.952671   -0.476697    0.287611
C       -2.327974    1.148669   -0.320505
C       -2.311475    0.988801    1.042160
H       -1.619055    1.838731   -0.776311
H       -2.135074   -1.331215    0.473488
H       -3.113345    0.462915    1.550985
H       -1.635259    1.560448    1.674200
C       -3.385578    0.610771   -1.237415
H       -4.054183   -0.086883   -0.727666
H       -3.979975    1.450113   -1.624578
H       -2.946253    0.109940   -2.107765

28
Ni-G-c_131, G=-668.501728 a.u.
C       -1.737187    0.705512    0.112591
C       -3.116017    0.827645    0.246543
C       -3.903572   -0.326388    0.174650
C       -3.280764   -1.553347   -0.029679
C       -1.888449   -1.600342   -0.158000
N       -1.131215   -0.496693   -0.087479
H       -4.982176   -0.261496    0.276224
H       -3.562712    1.804164    0.403512
H       -3.852303   -2.472878   -0.092761
H       -1.365206   -2.533870   -0.321257
C       -0.818288    1.845105    0.170116
H       -1.225457    2.848906    0.313839
N        0.440048    1.628550    0.046558
C        1.365367    2.756162    0.096293
H        2.038819    2.634903    0.950958
H        1.972145    2.766700   -0.814506
H        0.843084    3.714362    0.189031
Ni       0.798837   -0.360560   -0.252840
C        2.913600   -0.411052    0.294506
C        2.741499   -0.352376   -1.066635
H        2.995460    0.526739    0.843934
H        0.871157   -1.797270   -0.479110
H        2.840256   -1.242119   -1.681543
H        2.738105    0.599892   -1.592071
C        3.243748   -1.648354    1.076227
H        3.139699   -2.554417    0.474693
H        4.283249   -1.575962    1.425041
H        2.617005   -1.740360    1.970305

26
Ni-G-c_132, G=-630.001233 a.u.
C        1.947916    0.128085    0.145507
C        3.147457   -0.601685    0.255138
C        2.792657   -1.948458    0.114752
C        1.395810   -1.976068   -0.073030
N        0.882388   -0.730893   -0.054202
H        4.138952   -0.195377    0.412570
H        3.451889   -2.806507    0.143604
H        0.763223   -2.845342   -0.219126
C        1.609917    1.499355    0.178445
H        2.371230    2.268991    0.329838
N        0.355514    1.839530    0.020920
C       -0.038721    3.237701    0.044177
H        0.827342    3.893650    0.207816
H       -0.516093    3.510123   -0.903236
H       -0.769432    3.409903    0.841900
Ni      -0.791591    0.310335   -0.238465
C       -2.084659   -1.331387    0.236097
C       -1.996118   -1.160410   -1.124155
H       -1.371057   -1.995010    0.720791
H       -1.946143    1.223637   -0.371425
H       -2.783647   -0.656705   -1.676450
H       -1.255614   -1.699364   -1.708439
C       -3.240150   -0.883188    1.087200
H       -3.899846   -0.200081    0.545855
H       -3.823140   -1.760074    1.404110
H       -2.893090   -0.381368    1.997391

24
Ni-G-c_133, G=-649.074555 a.u.
C        1.728731    0.684609    0.120977
C        3.090739    0.434926    0.255498
C        3.532746   -0.892446    0.194019
C        2.592955   -1.898715   -0.000255
C        1.236924   -1.557394   -0.125540
N        0.805855   -0.297628   -0.064868
H        4.587314   -1.127966    0.294422
H        3.786778    1.255194    0.402031
H        2.888877   -2.940874   -0.056769
H        0.486051   -2.326655   -0.279629
C        1.146971    2.032180    0.156026
H        1.790139    2.908236    0.305347
O       -0.070824    2.189466    0.015182
Ni      -1.082550    0.547330   -0.246837
C       -2.333762   -1.132484    0.280737
C       -2.226668   -0.974008   -1.084401
H       -1.601231   -1.763404    0.786972
H       -2.295179    1.326246   -0.379256
H       -3.030473   -0.520533   -1.657459
H       -1.472331   -1.510502   -1.656960
C       -3.511167   -0.720974    1.113789
H       -4.206634   -0.086428    0.559821
H       -4.042413   -1.627358    1.436405
H       -3.198716   -0.197678    2.024039

26
Ni-G-c_134, G=-650.226101 a.u.
C       -1.190027    1.700366    0.211174
H       -1.661113    2.671041    0.376990
N        0.087282    1.571393    0.063186
C        0.924907    2.767072    0.116445
H        1.621363    2.691996    0.958193
H        1.510711    2.845513   -0.804992
H        0.330171    3.679019    0.234349
C       -2.028243    0.540007    0.153749
C       -3.359305    0.246456    0.252030
O       -1.325670   -0.639561   -0.072995
C       -3.490843   -1.168534    0.080244
H       -4.157485    0.955142    0.426108
C       -2.242143   -1.668467   -0.114899
H       -4.407805   -1.740106    0.099625
H       -1.833519   -2.651274   -0.288358
Ni       0.638246   -0.365753   -0.266406
C        2.707130   -0.274146    0.293797
C        2.530867   -0.202191   -1.075384
H        2.713615    0.658084    0.858544
H        0.842118   -1.789673   -0.511171
H        2.722170   -1.065294   -1.706487
H        2.461318    0.759012   -1.579880
C        3.162023   -1.488896    1.046128
H        3.126851   -2.392366    0.433041
H        4.199057   -1.325241    1.371511
H        2.569859   -1.648022    1.953853

28
Ni-G-c_135, G=-955.084937 a.u.
C       -1.855198    0.614232    0.074576
C       -3.250199    0.623397    0.179229
C       -3.960233   -0.576261    0.148202
C       -3.252144   -1.765150    0.011775
C       -1.861723   -1.713204   -0.096236
N       -1.163657   -0.562086   -0.068581
H       -5.042679   -0.576508    0.229542
H       -3.765972    1.571705    0.286194
H       -3.751921   -2.726975   -0.016974
H       -1.284556   -2.620134   -0.212492
C       -1.098211    1.857690    0.120599
H       -1.662835    2.783020    0.204182
C        1.294347    3.473773    0.101439
H        1.993358    3.557563    0.939787
H        1.847927    3.661964   -0.824476
H        0.509169    4.226489    0.210790
P        0.572688    1.778602    0.058849
Ni       0.809710   -0.562507   -0.250771
C        2.946917   -0.782289    0.228265
C        2.714795   -0.875383   -1.122582
H        3.166059    0.199740    0.646540
H        0.735505   -2.000505   -0.454852
H        2.696071   -1.839880   -1.621067
H        2.780280    0.000814   -1.764048
C        3.152887   -1.944576    1.152815
H        2.904355   -2.897031    0.678021
H        4.208020   -1.969393    1.458651
H        2.563202   -1.838465    2.070636

24
Ni-G-c_136, G=-972.046196 a.u.
C        1.804380    0.515440    0.131386
C        3.147696    0.149982    0.264209
C        3.498715   -1.201110    0.187026
C        2.491620   -2.134845   -0.022332
C        1.165258   -1.690989   -0.143353
N        0.814968   -0.406689   -0.067084
H        4.534683   -1.508641    0.286389
H        3.901522    0.914479    0.421777
H        2.708355   -3.195298   -0.093547
H        0.366616   -2.406773   -0.308381
C        1.396232    1.904629    0.186138
H        2.167550    2.656964    0.348205
S       -0.166515    2.391541    0.006619
Ni      -1.075886    0.376752   -0.258283
C       -2.305656   -1.386119    0.295561
C       -2.199367   -1.241088   -1.064774
H       -1.556189   -1.983968    0.816316
H       -2.320576    1.114060   -0.402464
H       -3.006494   -0.801101   -1.643765
H       -1.425402   -1.753849   -1.632221
C       -3.484966   -0.972762    1.124502
H       -4.196911   -0.369707    0.556255
H       -3.996672   -1.877301    1.481605
H       -3.175683   -0.414587    2.015267

22
Ni-G-c_137, G=-610.595480 a.u.
C       -1.931541    0.399956   -0.150413
C       -3.150937   -0.313050   -0.256032
C       -2.822625   -1.655982   -0.105197
C       -1.417522   -1.708313    0.085539
N       -0.879399   -0.484332    0.058571
H       -4.133396    0.112054   -0.418359
H       -3.495113   -2.503834   -0.126909
H       -0.805932   -2.591574    0.238507
C       -1.562899    1.749290   -0.195472
H       -2.303566    2.541924   -0.354241
O       -0.348023    2.102649   -0.051353
Ni       0.799398    0.575327    0.228598
C        2.117545   -1.026533   -0.227674
C        2.029699   -0.834831    1.133688
H        1.420190   -1.718985   -0.696342
H        1.936964    1.497339    0.346394
H        2.811127   -0.310519    1.675173
H        1.307792   -1.386253    1.730044
C        3.262359   -0.572619   -1.089747
H        3.909692    0.133818   -0.564042
H        3.860619   -1.445148   -1.389298
H        2.903992   -0.096348   -2.009004

22
Ni-G-c_138, G=-933.575980 a.u.
C        1.996134    0.085491    0.151150
C        3.107510   -0.808444    0.248156
C        2.597457   -2.083309    0.097403
C        1.190687   -1.929281   -0.085018
N        0.826093   -0.649215   -0.052420
H        4.139449   -0.521296    0.404910
H        3.138304   -3.020471    0.111934
H        0.462705   -2.719568   -0.236171
C        1.908137    1.463328    0.206476
H        2.806627    2.058418    0.362499
S        0.423798    2.280821    0.030490
Ni      -0.828724    0.436952   -0.244820
C       -2.216524   -1.135129    0.256144
C       -2.107715   -1.003012   -1.107041
H       -1.548683   -1.829371    0.764031
H       -1.937356    1.392896   -0.386518
H       -2.857657   -0.464203   -1.678340
H       -1.397764   -1.598233   -1.674795
C       -3.348744   -0.599696    1.087996
H       -3.967888    0.102084    0.523317
H       -3.980358   -1.433315    1.427368
H       -2.978179   -0.089901    1.984231

22
Ni-G-c_139, G=-630.811528 a.u.
C        2.020546    0.455983    0.148057
C        3.254035   -0.143594    0.253753
C        3.045190   -1.543285    0.121728
C        1.702425   -1.723527   -0.056773
O        1.051866   -0.524092   -0.044242
H        4.197140    0.364430    0.406375
H        3.794436   -2.321610    0.153838
H        1.086265   -2.598789   -0.200034
C        1.509245    1.785072    0.177663
H        2.200295    2.621346    0.327560
O        0.289868    2.021249    0.036392
Ni      -0.892231    0.534010   -0.240565
C       -2.280391   -1.028638    0.256522
C       -2.132267   -0.874579   -1.106300
H       -1.606091   -1.716905    0.771487
H       -1.991657    1.442491   -0.359920
H       -2.882916   -0.354761   -1.696120
H       -1.410845   -1.470002   -1.664365
C       -3.438110   -0.530689    1.069955
H       -4.071904    0.159297    0.507882
H       -4.045722   -1.394600    1.373084
H       -3.104456   -0.040881    1.991210

22
Ni-G-c_140, G=-953.777455 a.u.
C       -1.974057   -1.754811   -0.119572
C       -3.294269   -1.454274    0.058730
C       -3.377192   -0.048182    0.232068
C       -2.094701    0.458471    0.152753
O       -1.219963   -0.611527   -0.066124
H       -1.426426   -2.669272   -0.287777
H       -4.110921   -2.162286    0.063766
H       -4.272817    0.536307    0.395931
C       -1.514597    1.737041    0.234933
H       -2.192645    2.572391    0.405147
S        0.114712    2.031842    0.086693
Ni       0.749235   -0.254834   -0.263165
C        2.833257   -0.011004    0.263287
C        2.634325   -0.068901   -1.103975
H        2.803401    0.967411    0.743922
H        1.003521   -1.682690   -0.468191
H        2.862170   -0.973602   -1.660315
H        2.504903    0.841509   -1.686185
C        3.338555   -1.137713    1.111311
H        3.328177   -2.093259    0.581641
H        4.372923   -0.909378    1.405117
H        2.765534   -1.232787    2.040252

33
Ni-G-c_141, G=-800.801005 a.u.
C       -2.370461    1.144604    0.129383
C       -1.396397   -1.143888    0.000926
C       -2.690334   -1.651167    0.121501
C       -3.795569   -0.770997    0.243715
C       -3.676694    0.603282    0.249971
C       -1.774822    2.390404    0.077696
C       -0.082991    0.863979   -0.101021
H       -2.847767   -2.721742    0.118958
H       -4.785741   -1.210992    0.334896
H       -4.534625    1.258725    0.340747
H       -2.202428    3.379508    0.120634
N       -0.407605    2.182475   -0.063295
N       -1.298190    0.251611    0.016605
C        0.546667    3.278776   -0.138039
H        0.217384    4.006977   -0.885385
H        0.634708    3.780625    0.831578
H        1.519792    2.887437   -0.430435
N       -0.207509   -1.749501   -0.130403
C       -0.232036   -3.205587   -0.160531
H        0.782572   -3.578379   -0.283279
H       -0.646334   -3.623672    0.770775
H       -0.844943   -3.583726   -0.994030
Ni       1.302832   -0.593436   -0.251800
C        3.008002    0.492796    0.384615
C        2.969864    0.413585   -0.992257
H        2.557627    1.355280    0.871282
H        2.146302   -1.804801   -0.373723
H        3.589409   -0.301936   -1.523363
H        2.528227    1.201744   -1.595313
C        3.896551   -0.344013    1.265107
H        4.305167   -1.200696    0.723039
H        4.731021    0.268410    1.638205
H        3.352771   -0.719296    2.139083

37
Ni-G-c_142, G=-840.468420 a.u.
C        2.322918    1.343868   -0.138350
C        1.508988   -0.964199   -0.044479
C        2.782006   -1.416457   -0.189624
C        3.869822   -0.484974   -0.318177
C        3.655039    0.864318   -0.290715
C        1.686007    2.560963   -0.055562
C        0.052042    0.974713    0.113173
H        2.984092   -2.481191   -0.204909
H        4.875273   -0.874555   -0.434517
H        4.469839    1.573658   -0.382233
H        2.081343    3.563996   -0.088583
N        0.335895    2.302923    0.097953
N        1.286663    0.398448   -0.027412
C       -0.660826    3.370724    0.197011
H       -0.243416    4.198983    0.772901
H       -0.936879    3.727481   -0.799542
H       -1.543112    2.993367    0.711782
N        0.290266   -1.743984    0.115688
C        0.104280   -2.664336   -1.053964
H        0.939450   -3.370182   -1.126723
H       -0.827911   -3.210791   -0.916455
H        0.047622   -2.074044   -1.970425
C        0.355527   -2.540120    1.387117
H       -0.580777   -3.085739    1.499968
H        1.195150   -3.243790    1.356882
H        0.482635   -1.859748    2.231396
Ni      -1.308823   -0.483523    0.241670
C       -3.084922    0.620944   -0.366558
C       -3.058175    0.421930    0.993284
H       -2.634489    1.525543   -0.769867
H       -2.146776   -1.701210    0.334402
H       -3.665650   -0.350586    1.453577
H       -2.629625    1.161814    1.664675
C       -3.905207   -0.179450   -1.335480
H       -4.309927   -1.085291   -0.878071
H       -4.740965    0.440341   -1.689418
H       -3.323611   -0.458665   -2.221262

29
Ni-G-c_143, G=-781.406209 a.u.
C       -2.417611    0.854718    0.140566
C       -1.329270   -1.382795   -0.043030
C       -2.584103   -1.961510    0.062175
C       -3.736480   -1.142138    0.205985
C       -3.690792    0.235384    0.246828
C       -1.881078    2.128753    0.120384
C       -0.117313    0.688876   -0.096243
H       -2.661916   -3.041271    0.029875
H       -4.702320   -1.634843    0.285337
H       -4.584645    0.838553    0.353762
H       -2.353333    3.096099    0.187709
N       -0.505053    1.987507   -0.024565
N       -1.303618    0.016356    0.005561
C        0.401359    3.125228   -0.080214
H        0.069616    3.830136   -0.848585
H        0.431627    3.640362    0.885661
H        1.400436    2.770985   -0.331324
O       -0.176700   -1.945916   -0.180860
Ni       1.302913   -0.753161   -0.284363
C        2.994566    0.316631    0.382250
C        2.964738    0.258736   -0.997213
H        2.534880    1.169488    0.877562
H        2.150174   -1.956078   -0.435202
H        3.592652   -0.443119   -1.536531
H        2.520894    1.055975   -1.586953
C        3.875451   -0.533500    1.256632
H        4.295524   -1.377488    0.703888
H        4.700422    0.077239    1.652168
H        3.321907   -0.927534    2.115977

37
Ni-G-c_144, G=-1127.113181 a.u.
C       -2.257671    1.635731    0.136713
C       -1.702097   -0.752485    0.086819
C       -3.021220   -1.049161    0.252428
C       -4.002199   -0.005876    0.372967
C       -3.633013    1.308316    0.312544
C       -1.511274    2.784352    0.015198
C       -0.035000    1.043186   -0.125314
H       -3.338641   -2.086107    0.289719
H       -5.044162   -0.275599    0.507336
H       -4.360163    2.108792    0.394273
H       -1.810049    3.820806    0.024594
N       -0.196398    2.395593   -0.144646
N       -1.325283    0.588309    0.041368
C        0.886622    3.368438   -0.293829
H        1.685582    2.932878   -0.891311
H        0.502998    4.250615   -0.809518
H        1.272095    3.665583    0.685815
C       -0.250468   -2.993122    1.298651
H       -1.185902   -3.560497    1.331896
H        0.588568   -3.687479    1.196670
H       -0.131139   -2.437746    2.232741
C       -0.580629   -2.867343   -1.602479
H        0.256240   -3.555334   -1.754484
H       -1.502774   -3.442261   -1.472057
H       -0.672177   -2.231470   -2.487135
P       -0.228543   -1.831560   -0.125219
Ni       1.364151   -0.374220   -0.254893
C        3.221957    0.732937    0.388484
C        3.253817    0.475815   -0.951553
H        2.786097    1.667991    0.733678
H        2.115526   -1.663165   -0.342571
H        3.824953   -0.357341   -1.348693
H        2.874575    1.191294   -1.677563
C        3.916767   -0.085973    1.437114
H        4.309494   -1.021160    1.030243
H        4.752061    0.493059    1.854375
H        3.246951   -0.317500    2.273765

29
Ni-G-c_145, G=-1104.389290 a.u.
C       -2.380031    1.103436    0.127352
C       -1.590216   -1.232577    0.006472
C       -2.898000   -1.641519    0.134032
C       -3.954758   -0.694868    0.260995
C       -3.721576    0.658303    0.257978
C       -1.724562    2.313572    0.065936
C       -0.110311    0.698823   -0.114278
H       -3.112167   -2.703912    0.133451
H       -4.972136   -1.062943    0.359758
H       -4.522257    1.383403    0.350036
H       -2.102853    3.322860    0.105759
N       -0.376544    2.034172   -0.082917
N       -1.360399    0.141527    0.012131
C        0.626863    3.088108   -0.154271
H        0.222852    3.932618   -0.718456
H        0.903338    3.430258    0.848704
H        1.511324    2.714426   -0.666534
S       -0.172459   -2.233996   -0.167768
Ni       1.362048   -0.651010   -0.268193
C        3.040509    0.491262    0.400975
C        3.059066    0.375523   -0.971350
H        2.562860    1.360568    0.847273
H        2.232744   -1.847955   -0.385624
H        3.702449   -0.348755   -1.460176
H        2.626920    1.137081   -1.614872
C        3.886873   -0.325621    1.339588
H        4.329052   -1.187416    0.833227
H        4.696234    0.297716    1.747719
H        3.299095   -0.692271    2.188350

33
Ni-G-c_146, G=-1144.040070 a.u.
C       -2.345579    1.327741    0.190402
C       -1.658966   -0.987977   -0.161358
C       -2.955276   -1.388669   -0.062276
C       -3.989588   -0.429419    0.205757
C       -3.697139    0.900821    0.321031
C       -1.667012    2.523896    0.215958
C       -0.091501    0.905331   -0.131815
H       -3.207302   -2.434572   -0.198321
H       -5.013174   -0.775616    0.298011
H       -4.468964    1.639983    0.504824
H       -2.027460    3.531571    0.351643
N       -0.332484    2.236820    0.016319
N       -1.348356    0.357147   -0.027880
C        0.692061    3.282716   -0.008151
H        0.260630    4.192805   -0.428632
H        1.050570    3.490250    1.004232
H        1.520533    2.964529   -0.638684
S       -0.240596   -1.998261   -0.576051
C       -0.096209   -3.085216    0.904288
H       -0.971154   -3.735716    0.948881
H        0.803021   -3.683396    0.745652
H       -0.001632   -2.492199    1.814036
Ni       1.364287   -0.451418   -0.386116
C        3.095671    0.638435    0.405966
C        3.146477    0.547193   -0.963162
H        2.606004    1.500242    0.853903
H        2.238638   -1.639634   -0.541951
H        3.789011   -0.179487   -1.450200
H        2.730759    1.324506   -1.599821
C        3.875809   -0.226629    1.352680
H        4.323784   -1.085701    0.847499
H        4.678517    0.373203    1.803701
H        3.251122   -0.586006    2.178282

28
Ni-G-c_147, G=-1148.919670 a.u.
C       -3.891873   -1.097103    0.222726
C       -2.625692   -1.679454    0.118165
C       -1.404217   -1.022302    0.008063
C       -4.267287    0.252190    0.240920
C       -1.117109    0.339171   -0.026303
C       -3.461323    1.386471    0.157168
C       -2.069920    1.454184    0.037990
H       -4.710077   -1.808658    0.300010
H       -2.590684   -2.764757    0.122711
H       -5.333999    0.437899    0.330464
H       -3.977060    2.343849    0.187738
C        0.040220    2.187701   -0.154662
H        0.926306    2.803868   -0.244659
C       -1.272525    2.617209   -0.049271
H       -1.622404    3.640294   -0.037242
N        0.147187    0.823957   -0.139732
Cl       0.031829   -2.071802   -0.113935
Ni       1.659993   -0.452748   -0.269798
C        3.260659    0.798793    0.414005
C        3.212787    0.714546   -0.965847
H        2.689998    1.589085    0.902106
H        2.644299   -1.525144   -0.379634
H        3.915032    0.087614   -1.507673
H        2.669901    1.451187   -1.553916
C        4.237696    0.073591    1.290676
H        4.767846   -0.716023    0.753193
H        4.973197    0.799705    1.664781
H        3.747936   -0.359011    2.169711

28
Ni-G-c_148, G=-1148.954148 a.u.
C       -2.647715   -1.859685    0.150711
C       -1.436690   -1.225546    0.020737
C       -1.304533    0.182402   -0.001074
C       -2.503882    0.953463    0.113091
C       -3.753789    0.293873    0.250070
C       -3.823615   -1.080369    0.269536
H       -2.703438   -2.943175    0.160650
C       -2.380738    2.364280    0.078032
H       -4.654485    0.893906    0.336814
H       -4.779515   -1.582803    0.373172
C       -1.137217    2.937361   -0.065071
C       -0.010932    2.100107   -0.166195
H       -3.272826    2.978499    0.161840
H       -1.006595    4.013047   -0.100741
H        0.973730    2.541841   -0.279383
N       -0.068460    0.771198   -0.132777
Cl       0.046984   -2.184270   -0.139160
Ni       1.533667   -0.472113   -0.283286
C        3.113977    0.795972    0.432383
C        3.061864    0.751105   -0.948585
H        2.534025    1.561073    0.949341
H        2.557494   -1.497672   -0.415031
H        3.772773    0.151670   -1.510250
H        2.511003    1.495435   -1.519568
C        4.106503    0.062796    1.285386
H        4.656253   -0.695024    0.722554
H        4.824096    0.792872    1.685478
H        3.625897   -0.410863    2.148167

28
Ni-G-c_149, G=-788.553666 a.u.
C       -3.720812   -1.384985    0.174866
C       -2.417286   -1.874274    0.058454
C       -1.271009   -1.104771   -0.028282
C       -4.189735   -0.062823    0.229444
C       -1.082139    0.267063   -0.026649
C       -3.477112    1.135549    0.181358
C       -2.092993    1.315050    0.067045
H       -4.489467   -2.151295    0.230431
H       -2.272070   -2.950249    0.031663
H       -5.267482    0.038895    0.321219
H       -4.069386    2.046198    0.239120
C       -0.019644    2.165017   -0.103178
H        0.832891    2.829532   -0.174364
C       -1.356731    2.520711    0.013266
H       -1.758128    3.523943    0.053292
N        0.158794    0.809594   -0.126773
F       -0.081314   -1.805514   -0.140709
Ni       1.607142   -0.546938   -0.287178
C        3.271993    0.572191    0.397095
C        3.228628    0.480444   -0.987721
H        2.756397    1.407834    0.870948
H        2.505895   -1.684074   -0.410064
H        3.896004   -0.191467   -1.519400
H        2.744847    1.252919   -1.581928
C        4.195769   -0.207058    1.284056
H        4.666219   -1.041882    0.759639
H        4.982553    0.470950    1.644291
H        3.678439   -0.587252    2.171408

28
Ni-G-c_150, G=-788.586836 a.u.
C       -2.405424   -2.086391    0.087480
C       -1.274190   -1.331672   -0.019131
C       -1.256824    0.073824   -0.006546
C       -2.506217    0.747531    0.123187
C       -3.693985   -0.024219    0.237843
C       -3.641959   -1.401711    0.220857
H       -2.352947   -3.169578    0.068935
C       -2.467015    2.164699    0.123908
H       -4.645936    0.488001    0.337395
H       -4.553354   -1.983548    0.307759
C       -1.257301    2.814800   -0.000301
C       -0.074751    2.057114   -0.121471
H       -3.392188    2.725817    0.220103
H       -1.196696    3.897341   -0.006809
H        0.883733    2.558416   -0.221271
N       -0.057085    0.728546   -0.122623
F       -0.029981   -1.935262   -0.157085
Ni       1.488987   -0.577854   -0.302010
C        3.108177    0.597988    0.416825
C        3.050147    0.565257   -0.968741
H        2.560704    1.385094    0.936757
H        2.452263   -1.653009   -0.449771
H        3.739246   -0.052736   -1.537317
H        2.528857    1.340178   -1.527427
C        4.077591   -0.174550    1.260397
H        4.590208   -0.954696    0.693265
H        4.827850    0.526844    1.652219
H        3.586554   -0.626708    2.128728

30
Ni-G-c_151, G=-744.648616 a.u.
C       -2.291404    1.956671    0.134140
C       -1.111319    1.094355    0.023792
C       -3.525862    1.387313    0.211032
C       -1.395649   -0.327432    0.003244
C       -2.703287   -0.914893    0.081974
C       -3.761236   -0.057789    0.185880
C       -2.455961   -2.349752    0.019992
H       -3.193751   -3.139165    0.051137
C       -1.103935   -2.498068   -0.085380
H       -4.397540    2.028903    0.296163
H       -4.786627   -0.411893    0.250819
H       -0.513839   -3.399856   -0.158297
N       -0.454860   -1.237680   -0.093800
H       -2.188563    3.034540    0.161289
C        0.638216    2.754568   -0.040419
H        1.160621    2.936449    0.907386
H        1.368202    2.880826   -0.846448
H       -0.147527    3.504417   -0.156969
N        0.156250    1.384145   -0.053230
Ni       1.271049   -0.429043   -0.237780
C        3.239984    0.350713    0.303494
C        3.097200    0.239821   -1.056658
H        2.951704    1.289757    0.776640
H        1.844753   -1.753968   -0.380298
H        3.532261   -0.594261   -1.599801
H        2.751269    1.078304   -1.657447
C        3.972940   -0.619745    1.182390
H        4.229969   -1.540325    0.652958
H        4.900461   -0.146438    1.533226
H        3.391394   -0.873916    2.075811

32
Ni-G-c_152, G=-783.586203 a.u.
C        3.666427    1.175381    0.197210
C        2.387139    1.679860    0.097406
C        1.137352    0.982407   -0.009618
C        4.169419   -0.152407    0.225383
C        1.069470   -0.452939   -0.021429
C        3.460367   -1.331376    0.156953
C        2.061786   -1.481146    0.045580
H        4.439385    1.940134    0.266230
H        5.250121   -0.237658    0.310527
H        4.037285   -2.254588    0.192270
C       -0.004368   -2.360795   -0.129538
H       -0.862403   -3.018355   -0.208103
C        1.329739   -2.705333   -0.027584
H        1.747674   -3.703543   -0.006646
N       -0.164105   -0.998617   -0.124783
N       -0.047864    1.594612   -0.105691
C       -0.109603    3.051959   -0.107402
H        0.299141    3.480120    0.820215
H        0.447195    3.484741   -0.952013
H       -1.149463    3.358699   -0.193720
H        2.320323    2.762263    0.099864
Ni      -1.540545    0.401511   -0.241262
C       -3.159111   -0.846260    0.367931
C       -3.106722   -0.753048   -1.003919
H       -2.615188   -1.655755    0.851780
H       -2.455364    1.551071   -0.338654
H       -3.775619   -0.090167   -1.544322
H       -2.566574   -1.486607   -1.595838
C       -4.127678   -0.102597    1.246135
H       -4.623341    0.707142    0.704407
H       -4.893835   -0.798213    1.618553
H       -3.625584    0.324208    2.121465

32
Ni-G-c_153, G=-783.605523 a.u.
C        2.357516    1.910516    0.118380
C        1.152832    1.192490    0.003627
C        1.261036   -0.245080    0.003907
C        2.518872   -0.910397    0.109730
C        3.700366   -0.136090    0.224856
C        3.592583    1.243016    0.226938
H        2.343420    2.994078    0.123028
C        2.490796   -2.326267    0.086513
H        4.663826   -0.630106    0.305812
H        4.494518    1.844908    0.313651
C        1.290494   -2.996261   -0.035533
C        0.099879   -2.252089   -0.130787
H        3.425816   -2.876220    0.163703
H        1.247965   -4.080528   -0.058382
H       -0.858281   -2.755301   -0.226916
N        0.084291   -0.923562   -0.109043
N       -0.099815    1.700960   -0.107751
C       -0.229035    3.148215   -0.117121
H        0.320542    3.603490   -0.957634
H       -1.278939    3.420214   -0.210636
H        0.162107    3.598929    0.810163
Ni      -1.446271    0.405346   -0.246645
C       -2.993268   -0.897125    0.380012
C       -2.916445   -0.861416   -0.996874
H       -2.434759   -1.666536    0.911938
H       -2.424010    1.481642   -0.371817
H       -3.607387   -0.257926   -1.577856
H       -2.346784   -1.601620   -1.552487
C       -4.027380   -0.178605    1.205106
H       -4.553218    0.580369    0.620100
H       -4.764448   -0.902294    1.583053
H       -3.575595    0.309982    2.075369

36
Ni-G-c_154, G=-823.241716 a.u.
C       -3.747109   -1.033915    0.236759
C       -2.447968   -1.537097    0.133791
C       -1.242811   -0.837528    0.017724
C       -4.215475    0.287333    0.249672
C       -1.096870    0.547063   -0.018305
C       -3.487530    1.471074    0.160547
C       -2.101926    1.614734    0.040100
H       -4.520201   -1.794227    0.318360
H       -2.376342   -2.620265    0.146030
H       -5.292517    0.399264    0.339610
H       -4.061495    2.394924    0.187604
N        0.141047    1.096070   -0.133087
C       -0.025979    2.448007   -0.155048
H        0.829403    3.106524   -0.246784
N        0.030842   -1.582262   -0.085155
C        0.246627   -2.427759    1.133722
H        0.242408   -1.789910    2.019815
H       -0.534138   -3.190703    1.231775
H        1.217507   -2.914327    1.044051
C        0.034957   -2.440852   -1.314728
H       -0.113303   -1.811048   -2.194154
H        1.004546   -2.933306   -1.384384
H       -0.756168   -3.198191   -1.271959
C       -1.362786    2.813248   -0.052375
H       -1.760725    3.818722   -0.045351
Ni       1.554324   -0.261240   -0.232408
C        3.212905    1.019024    0.350681
C        3.139852    0.873002   -1.014284
H        2.664115    1.839287    0.812986
H        2.489397   -1.388151   -0.308200
H        3.806805    0.194637   -1.537880
H        2.591537    1.584693   -1.626739
C        4.182121    0.304065    1.246158
H        4.682019   -0.521015    0.733357
H        4.943610    1.020680    1.584184
H        3.691196   -0.081920    2.146316

36
Ni-G-c_155, G=-823.279776 a.u.
C       -2.440239   -1.752573    0.181065
C       -1.260528   -1.051230    0.038968
C       -1.285399    0.363938    0.011148
C       -2.527803    1.056867    0.121906
C       -3.722001    0.305981    0.269551
C       -3.674423   -1.069817    0.299596
H       -2.438345   -2.837733    0.201861
C       -2.493309    2.473220    0.073676
H       -4.668997    0.830280    0.356364
H       -4.587037   -1.646059    0.411826
C       -1.287679    3.121329   -0.078230
C       -0.108008    2.356081   -0.174966
H       -3.420883    3.033011    0.154699
H       -1.226380    4.202945   -0.123588
H        0.849934    2.853143   -0.294755
N       -0.092262    1.029537   -0.128235
N        0.051942   -1.699135   -0.100953
C        0.343168   -2.561242    1.089846
H       -0.399749   -3.361874    1.179843
H        1.334492   -2.998159    0.971236
H        0.321347   -1.948248    1.992894
C        0.090178   -2.528903   -1.349424
H        1.081339   -2.972158   -1.445367
H       -0.664340   -3.322732   -1.307859
H       -0.107001   -1.890828   -2.213047
Ni       1.434899   -0.264111   -0.239529
C        3.043016    1.080236    0.375105
C        2.958782    0.980003   -0.992433
H        2.465918    1.856814    0.877305
H        2.439610   -1.320578   -0.331548
H        3.647167    0.348870   -1.546809
H        2.378047    1.688135   -1.578828
C        4.053932    0.378517    1.234645
H        4.592675   -0.397034    0.685465
H        4.779256    1.119502    1.598539
H        3.589906   -0.069464    2.120172

26
Ni-G-c_156, G=-725.234388 a.u.
C        2.158542   -2.132943    0.093070
C        1.008434   -1.222930   -0.009798
C        3.404938   -1.597005    0.194396
C        1.337254    0.187000    0.006535
C        2.647274    0.740853    0.110703
C        3.680690   -0.147201    0.205033
C        2.421482    2.186702    0.075193
H        3.170228    2.965075    0.130157
C        1.070073    2.361477   -0.042206
H        4.263032   -2.257766    0.272268
H        4.715912    0.173080    0.288002
H        0.497617    3.275431   -0.102808
N        0.405242    1.113892   -0.083038
H        1.986183   -3.203740    0.086930
O       -0.195330   -1.538121   -0.108181
Ni      -1.315979    0.287030   -0.256365
C       -3.182197   -0.697807    0.308752
C       -3.056561   -0.562500   -1.052067
H       -2.733681   -1.577048    0.775185
H       -1.969774    1.570466   -0.358118
H       -3.608662    0.200647   -1.594107
H       -2.581211   -1.343336   -1.644143
C       -4.045079    0.152924    1.190395
H       -4.433142    1.030341    0.667119
H       -4.894828   -0.451972    1.536279
H       -3.507409    0.478286    2.088141

28
Ni-G-c_157, G=-764.190764 a.u.
C       -3.593872   -1.448033    0.158678
C       -2.296269   -1.901829    0.046644
C       -1.090679   -1.141351   -0.042079
C       -4.132676   -0.135086    0.218293
C       -1.059986    0.281814   -0.024357
C       -3.470434    1.074926    0.178012
C       -2.079667    1.285228    0.068351
H       -4.343278   -2.236589    0.209838
H       -2.138490   -2.976931    0.019072
H       -5.215478   -0.086401    0.306506
H       -4.086478    1.971066    0.236877
C       -0.030153    2.206924   -0.090296
H        0.809634    2.889690   -0.154458
C       -1.376515    2.521909    0.022415
H       -1.811772    3.511965    0.066407
O        0.041625   -1.757804   -0.145136
N        0.166925    0.855355   -0.118297
Ni       1.532886   -0.586123   -0.261096
C        3.180320    0.586757    0.365714
C        3.134645    0.500814   -1.009341
H        2.662215    1.414630    0.847447
H        2.400046   -1.765027   -0.372551
H        3.787382   -0.179187   -1.548139
H        2.625495    1.257111   -1.600671
C        4.116178   -0.193146    1.247566
H        4.588237   -1.017133    0.706502
H        4.901868    0.475412    1.628243
H        3.593000   -0.605774    2.117186

28
Ni-G-c_158, G=-764.210924 a.u.
C       -2.278769   -2.118911    0.072192
C       -1.103779   -1.368531   -0.030119
C       -1.236827    0.060066   -0.003286
C       -2.505247    0.702205    0.117432
C       -3.665576   -0.103320    0.219489
C       -3.530124   -1.481367    0.195597
H       -2.207429   -3.201842    0.053668
C       -2.496258    2.119316    0.120953
H       -4.640823    0.365341    0.312053
H       -4.419881   -2.101831    0.272773
C       -1.303602    2.804795    0.009714
C       -0.099621    2.079130   -0.102331
H       -3.436768    2.658041    0.209900
H       -1.275156    3.889693    0.007399
H        0.851294    2.598837   -0.191014
N       -0.064314    0.753211   -0.106249
O        0.095562   -1.890940   -0.148993
Ni       1.442782   -0.615984   -0.267243
C        3.021440    0.629152    0.377602
C        2.951366    0.604009   -1.000107
H        2.476507    1.408317    0.909863
H        2.384377   -1.723472   -0.404282
H        3.629109   -0.013356   -1.581958
H        2.400827    1.361768   -1.551882
C        4.024694   -0.127361    1.205806
H        4.537327   -0.893197    0.618418
H        4.774394    0.572762    1.602071
H        3.547857   -0.613571    2.063835

32
Ni-G-c_159, G=-803.824743 a.u.
C        3.727377    1.134771    0.210671
C        2.434217    1.653497    0.106487
C        1.236062    0.945183   -0.000538
C        4.192778   -0.187276    0.235378
C        1.076762   -0.447195   -0.024290
C        3.460462   -1.368306    0.159811
C        2.073206   -1.507120    0.043567
H        4.503677    1.892521    0.283792
H        5.269602   -0.299916    0.323980
H        4.030148   -2.294450    0.194664
O        0.020180    1.596488   -0.100057
N       -0.163169   -0.985110   -0.133936
C       -0.003509   -2.344071   -0.142300
H       -0.863314   -2.997243   -0.227334
C        1.327716   -2.709381   -0.036611
H        1.726145   -3.714433   -0.019561
C       -0.040776    3.051888   -0.112099
H        0.515832    3.433839   -0.970782
H       -1.096060    3.289553   -0.206481
H        0.357363    3.442190    0.827159
H        2.370522    2.734832    0.110608
Ni      -1.580652    0.374702   -0.252120
C       -3.227531   -0.828958    0.379669
C       -3.169347   -0.707543   -0.996968
H       -2.692303   -1.656000    0.845673
H       -2.509158    1.501751   -0.346095
H       -3.842158   -0.037055   -1.523310
H       -2.651544   -1.447996   -1.602151
C       -4.182543   -0.092623    1.271806
H       -4.673464    0.735656    0.755660
H       -4.951896   -0.798420    1.615421
H       -3.683621    0.290201    2.168627

32
Ni-G-c_160, G=-803.808165 a.u.
C       -3.782450   -0.684085    0.193921
C       -2.444946   -1.163433    0.054998
C       -1.283731   -0.412567   -0.027401
C       -4.160820    0.626312    0.266407
C       -0.928923    0.980188   -0.018867
C       -3.335576    1.797205    0.221947
C       -1.980373    1.966274    0.102134
H       -4.559786   -1.441610    0.243818
H       -5.224718    0.819652    0.370830
H       -3.894266    2.727320    0.299052
O       -0.211182   -1.269474   -0.157687
N        0.360318    1.255786   -0.128783
H       -1.643762    2.996453    0.100494
C        0.782303    2.654490   -0.156490
H        1.862905    2.706987   -0.294154
H        0.319878    3.203345   -0.986602
H        0.540843    3.173606    0.780194
C       -0.691540   -2.570607   -0.157918
C       -2.034384   -2.549055   -0.030871
H       -2.687463   -3.410019   -0.000136
H        0.058155   -3.338958   -0.256933
Ni       1.539915   -0.362584   -0.273733
C        3.386352    0.437608    0.437176
C        3.332533    0.398224   -0.944156
H        3.023455    1.332371    0.942567
H        2.233998   -1.646822   -0.398914
H        3.863863   -0.370933   -1.496959
H        2.995452    1.257692   -1.519069
C        4.153552   -0.521243    1.299211
H        4.482328   -1.403154    0.744769
H        5.039546   -0.002036    1.691064
H        3.567210   -0.842144    2.166925

32
Ni-G-c_161, G=-803.859567 a.u.
C       -2.425883   -1.867291    0.136711
C       -1.255874   -1.154687    0.013787
C       -1.263217    0.263784    0.001681
C       -2.503319    0.954941    0.113252
C       -3.702694    0.205340    0.241588
C       -3.655782   -1.169138    0.252868
H       -2.429814   -2.950380    0.145775
C       -2.455671    2.370889    0.083553
H       -4.649023    0.729936    0.327696
H       -4.570286   -1.745030    0.349815
C       -1.243643    3.013463   -0.051850
C       -0.068200    2.244645   -0.152665
H       -3.379026    2.937334    0.165570
H       -1.176694    4.095276   -0.081917
H        0.894296    2.735858   -0.260660
N       -0.063692    0.916201   -0.124045
C        0.127242   -3.160062   -0.132542
H       -0.435089   -3.554969   -0.982204
H        1.186992   -3.368516   -0.244830
H       -0.247921   -3.566619    0.809850
O        0.009918   -1.712104   -0.110996
Ni       1.465815   -0.389466   -0.263032
C        3.065322    0.866208    0.397639
C        2.992126    0.798927   -0.981343
H        2.504159    1.649039    0.908278
H        2.458201   -1.449794   -0.382408
H        3.684887    0.179216   -1.543265
H        2.441281    1.541271   -1.554560
C        4.065122    0.139028    1.248135
H        4.593696   -0.637851    0.691076
H        4.800046    0.867473    1.618556
H        3.594798   -0.310058    2.129511

30
Ni-G-c_162, G=-1031.252495 a.u.
C       -2.778864    1.548255    0.092820
C       -1.460997    0.955173    0.051449
C       -3.892936    0.753605    0.123032
C       -1.409782   -0.486136    0.012732
C       -2.589880   -1.310869    0.056859
C       -3.812915   -0.688459    0.109971
C       -2.102469   -2.671631    0.013565
H       -2.693547   -3.576509    0.026084
C       -0.741194   -2.582679   -0.057201
H       -4.876089    1.211553    0.162946
H       -4.735598   -1.261992    0.141062
H       -0.007953   -3.373552   -0.113146
N       -0.312769   -1.241504   -0.062583
H       -2.882091    2.627642    0.110911
C       -0.028620    3.502097    0.007436
H       -0.926993    3.880872    0.502569
H        0.851733    3.943748    0.483012
H       -0.042617    3.816089   -1.043804
P        0.090080    1.667670    0.105788
Ni       1.412185   -0.440341   -0.231385
C        3.433401    0.252534    0.263583
C        3.250446    0.169365   -1.093279
H        3.197752    1.195074    0.759122
H        1.900709   -1.772620   -0.521245
H        3.638845   -0.671119   -1.661322
H        2.920566    1.031956   -1.669143
C        4.130711   -0.771874    1.108464
H        4.325698   -1.695510    0.557716
H        5.090102   -0.357578    1.448000
H        3.555076   -1.009322    2.010701

36
Ni-G-c_163, G=-1109.884070 a.u.
C        3.937688    0.722605    0.268519
C        2.676244    1.317603    0.172515
C        1.422105    0.709221    0.043860
C        4.298194   -0.631645    0.257134
C        1.158688   -0.661807   -0.016954
C        3.480782   -1.754582    0.144950
C        2.088721   -1.801391    0.020954
H        4.767277    1.419404    0.364495
H        2.682980    2.404887    0.202978
H        5.362674   -0.831957    0.345500
H        3.986296   -2.718110    0.154860
N       -0.120538   -1.134273   -0.142065
C       -0.032187   -2.493641   -0.190547
H       -0.925228   -3.097097   -0.296760
C       -0.160676    2.805334    1.392090
H       -0.203135    2.204357    2.304552
H        0.721285    3.452880    1.424847
H       -1.058828    3.428589    1.346839
C        0.093475    2.828349   -1.517287
H        0.202733    2.241451   -2.433375
H       -0.797121    3.456523   -1.614595
H        0.971341    3.469616   -1.389605
C        1.277110   -2.947504   -0.094788
H        1.608260   -3.976947   -0.107605
P       -0.142352    1.704322   -0.080961
Ni      -1.630360    0.135489   -0.235824
C       -3.299155   -1.251781    0.354597
C       -3.238801   -1.098473   -1.001241
H       -2.717168   -2.050333    0.815356
H       -2.563195    1.274688   -0.303705
H       -3.909905   -0.418487   -1.518122
H       -2.661459   -1.779473   -1.622315
C       -4.255011   -0.539137    1.266117
H       -4.787516    0.264760    0.751927
H       -4.991376   -1.260128    1.646938
H       -3.741838   -0.122142    2.140211

36
Ni-G-c_164, G=-1109.921124 a.u.
C        2.690043    1.515145    0.224197
C        1.452505    0.915089    0.069257
C        1.358884   -0.505106    0.016654
C        2.549123   -1.289098    0.114791
C        3.797912   -0.633010    0.275884
C        3.868397    0.740954    0.331543
H        2.770514    2.598300    0.263960
C        2.431292   -2.699445    0.042530
H        4.698370   -1.235757    0.352663
H        4.826134    1.236378    0.454314
C        1.189432   -3.267154   -0.122029
C        0.063162   -2.425054   -0.204807
H        3.323701   -3.314993    0.114692
H        1.056972   -4.341349   -0.187610
H       -0.920030   -2.864407   -0.334866
N        0.118216   -1.098690   -0.134321
C        0.014001    2.909580   -1.554612
H        0.173906    2.314790   -2.457975
H       -0.915438    3.474925   -1.670411
H        0.846945    3.609279   -1.431475
P       -0.139986    1.799586   -0.097268
C       -0.285933    2.923628    1.349800
H        0.552915    3.625927    1.390921
H       -1.220039    3.487224    1.268739
H       -0.310815    2.338806    2.273215
Ni      -1.496365    0.121508   -0.242330
C       -3.148016   -1.297067    0.375935
C       -3.079037   -1.177384   -0.982090
H       -2.561644   -2.075826    0.864775
H       -2.473910    1.215657   -0.321726
H       -3.753749   -0.517374   -1.519998
H       -2.494740   -1.866762   -1.587429
C       -4.119130   -0.573763    1.262963
H       -4.665504    0.203714    0.723555
H       -4.842768   -1.296616    1.663969
H       -3.616124   -0.120983    2.125110

26
Ni-G-c_165, G=-1048.207141 a.u.
C        2.598443   -1.869022    0.136229
C        1.324963   -1.164359    0.036769
C        3.764381   -1.164175    0.202456
C        1.406112    0.261572    0.007853
C        2.630206    0.997867    0.075709
C        3.801065    0.293611    0.173256
C        2.226790    2.394380    0.014035
H        2.871980    3.262014    0.039245
C        0.857869    2.391496   -0.083507
H        4.708740   -1.693521    0.279296
H        4.765809    0.791000    0.228855
H        0.176120    3.225881   -0.154560
N        0.359372    1.084245   -0.086349
H        2.592313   -2.953391    0.158712
S       -0.173360   -1.899233   -0.037471
Ni      -1.363500    0.297092   -0.238911
C       -3.362895   -0.507329    0.286231
C       -3.210182   -0.336340   -1.065720
H       -3.057893   -1.459513    0.723203
H       -1.916669    1.633479   -0.375619
H       -3.652034    0.515011   -1.575922
H       -2.842908   -1.146710   -1.693708
C       -4.091948    0.427934    1.201950
H       -4.351234    1.368912    0.710455
H       -5.017822   -0.060211    1.536885
H       -3.509063    0.642664    2.105096

28
Ni-G-c_166, G=-1087.170339 a.u.
C       -3.839103   -1.130472    0.210071
C       -2.579080   -1.696158    0.109109
C       -1.311325   -1.071000   -0.000744
C       -4.248787    0.221425    0.230965
C       -1.115477    0.329994   -0.023495
C       -3.463100    1.355764    0.153308
C       -2.063030    1.425288    0.038950
H       -4.652550   -1.850402    0.283765
H       -2.547341   -2.782942    0.113045
H       -5.320620    0.383648    0.317371
H       -3.983070    2.312055    0.183699
C        0.040913    2.185970   -0.143461
H        0.926302    2.805193   -0.227460
C       -1.276338    2.603156   -0.042347
H       -1.639796    3.622341   -0.028169
N        0.146602    0.824853   -0.130942
S        0.102373   -2.082649   -0.119465
Ni       1.621880   -0.483465   -0.250362
C        3.203287    0.819828    0.392893
C        3.161851    0.753120   -0.979963
H        2.632797    1.602536    0.891073
H        2.570992   -1.602905   -0.350028
H        3.849002    0.116972   -1.529684
H        2.603119    1.480200   -1.562996
C        4.184215    0.083821    1.263923
H        4.711536   -0.695236    0.707367
H        4.923711    0.792276    1.664717
H        3.684946   -0.382723    2.120210

28
Ni-G-c_167, G=-1087.195491 a.u.
C       -2.593018   -1.886329    0.132666
C       -1.350636   -1.272984    0.010612
C       -1.307892    0.154506    0.001225
C       -2.514401    0.917998    0.107680
C       -3.755933    0.245003    0.231782
C       -3.781174   -1.133833    0.243741
H       -2.643361   -2.971141    0.140502
C       -2.404494    2.328816    0.078676
H       -4.669520    0.827059    0.313135
H       -4.728893   -1.657472    0.337605
C       -1.166868    2.917691   -0.050489
C       -0.030607    2.091010   -0.144789
H       -3.305035    2.933199    0.156786
H       -1.048266    3.995801   -0.079868
H        0.952704    2.539642   -0.246182
N       -0.082238    0.764989   -0.117414
S        0.143424   -2.194803   -0.135718
Ni       1.509065   -0.495503   -0.255216
C        3.057847    0.826042    0.402127
C        2.999532    0.800855   -0.973594
H        2.491519    1.589501    0.934980
H        2.495202   -1.568004   -0.375584
H        3.691701    0.194435   -1.550086
H        2.435586    1.541762   -1.534429
C        4.071916    0.090723    1.237072
H        4.608993   -0.659047    0.650549
H        4.801472    0.805892    1.644304
H        3.599329   -0.412604    2.087464

32
Ni-G-c_168, G=-1126.814489 a.u.
C        3.889203    0.966927    0.112223
C        2.624646    1.518071   -0.110279
C        1.391462    0.863269   -0.177327
C        4.274447   -0.369036    0.287268
C        1.142108   -0.505305   -0.065037
C        3.482420   -1.515444    0.283089
C        2.096253   -1.606862    0.123856
H        4.701985    1.688895    0.135229
H        2.604564    2.594462   -0.259462
H        5.338644   -0.532236    0.434185
H        4.004299   -2.459721    0.423550
C       -0.006626   -2.367895   -0.034662
H       -0.887116   -2.997021   -0.079234
C        1.308416   -2.777476    0.131683
H        1.661358   -3.792814    0.249865
N       -0.120478   -1.012134   -0.147704
S       -0.082886    1.846764   -0.563600
C       -0.223066    2.950164    0.902367
H       -1.147591    3.513061    0.759230
H       -0.274863    2.368453    1.823127
H        0.624607    3.637428    0.919503
Ni      -1.626845    0.248391   -0.359961
C       -3.223612   -1.014834    0.447594
C       -3.211605   -1.025315   -0.925974
H       -2.626004   -1.756766    0.977028
H       -2.606189    1.330976   -0.506159
H       -3.919004   -0.428672   -1.494580
H       -2.658579   -1.780726   -1.479482
C       -4.178129   -0.228279    1.297800
H       -4.729654    0.514140    0.716049
H       -4.898010   -0.922147    1.753614
H       -3.662767    0.276539    2.122361

32
Ni-G-c_169, G=-1126.850629 a.u.
C       -2.640107   -1.725019   -0.105453
C       -1.420216   -1.081078   -0.172807
C       -1.337281    0.330543   -0.041404
C       -2.541664    1.070948    0.168901
C       -3.777551    0.378503    0.261621
C       -3.825512   -0.991163    0.131222
H       -2.695891   -2.801001   -0.242348
C       -2.444601    2.480871    0.269043
H       -4.686076    0.950223    0.426602
H       -4.773093   -1.516259    0.192291
C       -1.214246    3.086865    0.155953
C       -0.076635    2.281787   -0.043294
H       -3.344798    3.067810    0.428662
H       -1.100948    4.163372    0.218292
H        0.898122    2.749932   -0.132047
N       -0.112299    0.955457   -0.132955
S        0.095447   -1.972898   -0.541723
C        0.363750   -2.956587    0.993144
H       -0.433924   -3.696846    1.077342
H        1.322971   -3.462414    0.866498
H        0.387519   -2.311315    1.871758
Ni       1.494626   -0.251929   -0.382175
C        3.078913    1.045993    0.421295
C        3.025400    1.094162   -0.949831
H        2.480072    1.755104    0.993109
H        2.522998   -1.276014   -0.557765
H        3.731047    0.531811   -1.554725
H        2.442636    1.849939   -1.471643
C        4.080519    0.264551    1.221241
H        4.641665   -0.439639    0.602515
H        4.788313    0.968206    1.680847
H        3.604190   -0.282990    2.041963

26
Ni-G-c_170, G=-1110.452011 a.u.
C       -2.931235   -1.427611    0.186838
C       -1.620325   -1.019328    0.044161
C       -1.267273    0.320240   -0.011191
C       -2.264646    1.335189    0.077840
C       -3.606873    0.935947    0.224383
C       -3.921694   -0.419871    0.277271
H       -4.399830    1.676218    0.295008
H       -4.957821   -0.726315    0.390109
C       -0.201105    2.213086   -0.158242
H        0.646731    2.880773   -0.266152
N       -0.012575    0.845250   -0.155169
C       -1.531899    2.562856   -0.021538
H       -1.932025    3.568112   -0.000257
H       -3.197210   -2.478297    0.227892
Cl      -0.217871   -2.133719   -0.092938
Ni       1.412503   -0.463603   -0.280463
C        2.941801    0.810618    0.400857
C        2.919494    0.737309   -0.982364
H        2.347360    1.584539    0.882562
H        2.398187   -1.560376   -0.393279
H        3.644887    0.131426   -1.517042
H        2.358453    1.459969   -1.568290
C        3.939291    0.111588    1.280949
H        4.481874   -0.669092    0.741830
H        4.662757    0.848563    1.658587
H        3.455174   -0.338289    2.154345

26
Ni-G-c_171, G=-750.079239 a.u.
C       -2.711656   -1.700625    0.133573
C       -1.458491   -1.157475   -0.004339
C       -1.231781    0.203481   -0.022163
C       -2.302011    1.126648    0.106797
C       -3.603371    0.597236    0.250841
C       -3.788954   -0.782873    0.262662
H       -4.462785    1.255032    0.351784
H       -4.791902   -1.185032    0.373736
C       -0.306539    2.167005   -0.116113
H        0.487682    2.900030   -0.207809
N       -0.017169    0.819384   -0.160572
C       -1.661922    2.408851    0.041849
H       -2.133744    3.381165    0.098037
H       -2.870598   -2.773098    0.143794
F       -0.278891   -1.917125   -0.143672
Ni       1.344891   -0.550394   -0.307505
C        2.917063    0.617425    0.407856
C        2.914416    0.551176   -0.980452
H        2.361956    1.425239    0.880848
H        2.260911   -1.700921   -0.433144
H        3.618843   -0.086764   -1.505437
H        2.409215    1.312233   -1.568908
C        3.861148   -0.138515    1.298920
H        4.360361   -0.952306    0.767120
H        4.623971    0.554810    1.681878
H        3.341939   -0.554925    2.168710

34
Ni-G-c_172, G=-784.760440 a.u.
C        2.388959   -1.701523    0.354605
C        1.252278   -0.943785    0.091681
C        1.390850    0.430997   -0.029374
C        2.629638    1.113868    0.095625
C        3.770361    0.333976    0.366807
C        3.635977   -1.047835    0.494816
H        2.338762   -2.782670    0.452142
H        4.748654    0.795063    0.480505
H        4.515563   -1.650052    0.707116
C        0.936314    2.554162   -0.320164
H        0.321075    3.425041   -0.504736
C       -0.174984   -2.130172   -1.445133
H       -1.195534   -2.473223   -1.640408
H        0.124518   -1.430303   -2.228229
H        0.496265   -2.999300   -1.468175
N        0.361563    1.300979   -0.280468
N       -0.114235   -1.440200   -0.131497
C       -0.539359   -2.361155    0.942475
H       -1.570002   -2.683418    0.761739
H        0.092889   -3.258251    0.986819
H       -0.483456   -1.844434    1.903503
C        2.301287    2.497196   -0.101530
H        2.978775    3.341035   -0.083110
Ni      -1.290846    0.458281   -0.294748
C       -3.122448   -0.119909    0.584182
C       -3.150019   -0.347913   -0.775377
H       -2.814265   -0.936390    1.235980
H       -1.850813    1.778386   -0.524202
H       -3.643477    0.346847   -1.449425
H       -2.925254   -1.329990   -1.181655
C       -3.788539    1.034385    1.284879
H       -4.090661    1.814812    0.581677
H       -4.683921    0.672653    1.811003
H       -3.128597    1.483123    2.035205

28
Ni-G-c_173, G=-764.190764 a.u.
C       -3.593873   -1.448032    0.158678
C       -2.296270   -1.901828    0.046645
C       -1.090680   -1.141351   -0.042079
C       -4.132676   -0.135085    0.218294
C       -1.059986    0.281814   -0.024357
C       -3.470434    1.074927    0.178012
C       -2.079667    1.285229    0.068351
H       -4.343279   -2.236588    0.209838
H       -2.138491   -2.976930    0.019072
H       -5.215478   -0.086400    0.306507
H       -4.086477    1.971067    0.236877
C       -0.030152    2.206923   -0.090297
H        0.809635    2.889689   -0.154460
C       -1.376514    2.521909    0.022414
H       -1.811771    3.511965    0.066405
O        0.041624   -1.757804   -0.145137
N        0.166925    0.855355   -0.118298
Ni       1.532886   -0.586124   -0.261096
C        3.180320    0.586757    0.365713
C        3.134646    0.500812   -1.009342
H        2.662215    1.414632    0.847443
H        2.400046   -1.765028   -0.372550
H        3.787383   -0.179191   -1.548138
H        2.625497    1.257107   -1.600673
C        4.116176   -0.193144    1.247568
H        4.588235   -1.017132    0.706506
H        4.901866    0.475415    1.628244
H        3.592998   -0.605769    2.117189

30
Ni-G-c_174, G=-765.341969 a.u.
C        2.725892    1.417423    0.166647
C        1.440872    0.926691    0.029703
C        1.218024   -0.442391   -0.009812
C        2.259680   -1.395196    0.086440
C        3.576132   -0.900940    0.227341
C        3.785201    0.473478    0.264821
H        4.423277   -1.577814    0.305070
H        4.797038    0.854885    0.372900
C        0.234470   -2.376139   -0.139153
H       -0.580566   -3.085204   -0.238707
N       -0.013768   -1.019837   -0.148544
O        0.235850    1.644453   -0.084045
C        1.585125   -2.658512   -0.001101
H        2.030281   -3.644682    0.028528
C        0.297599    3.075486   -0.093332
H       -0.727065    3.425019   -0.197933
H        0.730516    3.433535    0.846651
H        0.906547    3.414812   -0.937815
H        2.940607    2.480018    0.200637
Ni      -1.340288    0.391645   -0.259701
C       -2.937384   -0.817488    0.363782
C       -2.896677   -0.703614   -1.016391
H       -2.393021   -1.638583    0.825571
H       -2.251739    1.558827   -0.352561
H       -3.580838   -0.041356   -1.538236
H       -2.370541   -1.438917   -1.618258
C       -3.906378   -0.092363    1.255158
H       -4.391977    0.738544    0.737025
H       -4.679483   -0.796773    1.595000
H       -3.410738    0.296249    2.151314

30
Ni-G-c_175, G=-765.322579 a.u.
C        2.716600   -0.814496   -0.109280
C        1.447260   -0.282933    0.016041
C        1.034603    1.052651    0.000868
C        2.122051    1.940645   -0.183167
C        3.440015    1.452918   -0.318383
C        3.778057    0.099256   -0.287489
H        1.949681    3.011378   -0.217163
H        4.234831    2.182793   -0.454929
H        4.806371   -0.228527   -0.397616
C       -0.728495    2.657040    0.141915
H       -1.808332    2.728280    0.310336
H       -0.241786    3.258236    0.927966
H       -0.513901    3.152354   -0.821201
C        1.199082   -2.482443    0.158904
H        0.593375   -3.365938    0.278621
N       -0.302449    1.275192    0.170710
O        0.499005   -1.277210    0.179708
C        2.523049   -2.253170   -0.011840
H        3.283908   -3.020432   -0.063605
Ni      -1.296462   -0.405379    0.320705
C       -3.088986    0.300734   -0.474532
C       -3.108120    0.309308    0.914058
H       -2.755167    1.199409   -0.988474
H       -1.921235   -1.743534    0.495577
H       -3.640558   -0.460772    1.463801
H       -2.840782    1.203082    1.470231
C       -3.795633   -0.711748   -1.333594
H       -4.086689   -1.596982   -0.762641
H       -4.700558   -0.254176   -1.759766
H       -3.170016   -1.029789   -2.174524

34
Ni-G-c_176, G=-1071.394636 a.u.
C       -2.676809    1.536477    0.214583
C       -1.460638    0.863054    0.072619
C       -1.484575   -0.534889    0.000492
C       -2.690537   -1.293211    0.062627
C       -3.897664   -0.588132    0.205402
C       -3.880107    0.806169    0.279410
H       -2.706441    2.622168    0.274904
H       -4.845392   -1.119379    0.258916
H       -4.817610    1.345229    0.389580
C       -0.904377   -2.648739   -0.163781
H       -0.231600   -3.489029   -0.268100
C        0.251744    2.681778   -1.468436
H        1.245003    3.133239   -1.570972
H        0.017924    2.140713   -2.389994
H       -0.485600    3.479990   -1.332101
N       -0.392538   -1.365404   -0.136153
C        0.479707    2.615113    1.406010
H        1.471935    3.078385    1.364367
H       -0.275924    3.407458    1.430874
H        0.405823    2.030604    2.327765
C       -2.279823   -2.661660   -0.046706
H       -2.912934   -3.539427   -0.039680
P        0.230451    1.492418   -0.047201
Ni       1.335405   -0.647865   -0.248435
C        3.297973   -0.019104    0.328640
C        3.209094   -0.134277   -1.039761
H        3.113685    0.956075    0.777291
H        1.789542   -2.040884   -0.387718
H        3.590856   -1.010994   -1.553461
H        2.982011    0.727907   -1.661518
C        3.919242   -1.042024    1.240126
H        4.071870   -1.995708    0.727944
H        4.891802   -0.675095    1.599007
H        3.295339   -1.222790    2.122794

28
Ni-G-c_177, G=-1087.170339 a.u.
C       -3.839119   -1.130468    0.210008
C       -2.579093   -1.696149    0.109059
C       -1.311336   -1.070995   -0.000787
C       -4.248800    0.221429    0.230916
C       -1.115477    0.329997   -0.023532
C       -3.463104    1.355765    0.153300
C       -2.063033    1.425288    0.038961
H       -4.652565   -1.850401    0.283678
H       -2.547350   -2.782933    0.113008
H       -5.320634    0.383656    0.317314
H       -3.983068    2.312059    0.183717
C        0.040909    2.185985   -0.143422
H        0.926302    2.805205   -0.227396
C       -1.276343    2.603160   -0.042279
H       -1.639801    3.622344   -0.028059
N        0.146605    0.824868   -0.130926
S        0.102370   -2.082653   -0.119380
Ni       1.621870   -0.483480   -0.250292
C        3.203325    0.819839    0.392794
C        3.161783    0.753062   -0.980054
H        2.632888    1.602573    0.890996
H        2.570936   -1.602934   -0.349913
H        3.848899    0.116876   -1.529778
H        2.603003    1.480094   -1.563099
C        4.184330    0.083878    1.263777
H        4.711609   -0.695207    0.707221
H        4.923859    0.792359    1.664468
H        3.685137   -0.382610    2.120139

30
Ni-G-c_178, G=-1088.340161 a.u.
C        2.943474    1.246539   -0.111446
C        1.610924    0.852179   -0.175814
C        1.284267   -0.496136   -0.030648
C        2.274563   -1.496825    0.194896
C        3.616447   -1.082632    0.277889
C        3.933187    0.268071    0.128617
H        4.410457   -1.805543    0.450431
H        4.971978    0.581777    0.187881
C        0.207307   -2.386798    0.089939
H       -0.643198   -3.059970    0.076475
N        0.025760   -1.031629   -0.094548
C        1.537738   -2.722855    0.270901
H        1.931437   -3.717979    0.432629
H        3.225265    2.287296   -0.244904
S        0.196493    1.899020   -0.531041
C       -0.019814    2.823967    1.044751
H       -0.952992    3.385418    0.963807
H       -0.065265    2.132456    1.887375
H        0.819481    3.512158    1.165145
Ni      -1.390796    0.263289   -0.389449
C       -2.960264   -0.980992    0.388820
C       -2.919665   -1.040099   -0.984931
H       -2.362319   -1.693185    0.953927
H       -2.358405    1.370559   -0.597157
H       -3.624435   -0.475908   -1.588553
H       -2.330480   -1.797429   -1.494332
C       -3.962871   -0.192575    1.184671
H       -4.500896    0.525944    0.560850
H       -4.690740   -0.881683    1.636641
H       -3.483566    0.350031    2.006994

34
Ni-G-c_179, G=-804.997103 a.u.
C       -2.665190   -1.055079    0.128112
C       -1.451654   -0.397645   -0.051581
C       -1.215275    0.954743    0.084232
C       -2.327387    1.724997    0.432139
C       -3.579703    1.107905    0.627810
C       -3.771870   -0.266750    0.480903
H       -2.242828    2.799603    0.556760
H       -4.423811    1.732076    0.902982
H       -4.750172   -0.707552    0.641239
C        0.610649    2.387378    0.832430
H        1.644546    2.669007    0.617467
H        0.005008    3.300755    0.824186
H        0.551575    1.930882    1.822794
C       -1.062354   -2.562387   -0.403818
H       -0.400119   -3.376496   -0.650089
N        0.147595    1.415215   -0.192095
C        0.183435    2.052103   -1.545957
H       -0.483069    2.921762   -1.584422
H        1.201591    2.378908   -1.769305
H       -0.136171    1.327982   -2.298970
O       -0.453872   -1.292748   -0.381102
C       -2.375779   -2.458710   -0.111030
H       -3.071103   -3.285634   -0.067495
Ni       1.310878   -0.414859   -0.328552
C        3.142873    0.056266    0.701913
C        3.202769    0.333702   -0.651441
H        2.802322    0.846766    1.370686
H        1.931302   -1.711982   -0.545862
H        3.720738   -0.335956   -1.333147
H        3.006851    1.337551   -1.019897
C        3.763692   -1.129760    1.378323
H        4.089976   -1.890882    0.666005
H        4.639106   -0.779790    1.943619
H        3.082250   -1.586047    2.104164

28
Ni-G-c_180, G=-784.412923 a.u.
C       -3.551543   -1.587133    0.138492
C       -2.230830   -1.954549    0.030184
C       -1.063797   -1.124682   -0.046582
C       -4.174230   -0.304045    0.207000
C       -1.168707    0.297548   -0.012843
C       -3.596757    0.940891    0.182390
C       -2.206763    1.221550    0.080754
H       -4.249368   -2.420225    0.178370
H       -2.001801   -3.016161   -0.005886
H       -5.257385   -0.326349    0.289461
H       -4.256310    1.802100    0.245862
C       -0.245368    2.316583   -0.054167
H        0.608154    2.974641   -0.111863
C       -1.577886    2.520890    0.051615
H       -2.077613    3.478235    0.103599
O        0.092041   -1.661599   -0.146564
O        0.033351    0.966177   -0.094580
Ni       1.610894   -0.547879   -0.267496
C        3.313814    0.563750    0.380422
C        3.217423    0.528976   -0.995043
H        2.819159    1.381454    0.909563
H        2.431527   -1.714346   -0.397102
H        3.839260   -0.140044   -1.583990
H        2.715263    1.323653   -1.544790
C        4.253012   -0.263652    1.209667
H        4.713096   -1.067844    0.630436
H        5.049159    0.388724    1.593842
H        3.748483   -0.696604    2.080201

26
Ni-G-c_181, G=-745.939429 a.u.
C       -0.616217    2.303732   -0.050872
C       -1.964298    2.354515    0.073753
C       -2.449376    0.986634    0.110406
C       -1.305548    0.205785    0.000908
C       -3.682688    0.316104    0.218339
C       -1.213107   -1.186862   -0.016392
C       -2.460609   -1.828442    0.091669
C       -3.649768   -1.079849    0.205573
H       -4.620195    0.855359    0.306788
H        0.150765    3.059844   -0.119278
H       -2.551748    3.261101    0.132077
H       -4.587441   -1.624205    0.287003
O       -0.166340    0.988757   -0.099827
O       -0.030449   -1.783377   -0.123941
H       -2.490643   -2.913743    0.087019
Ni       1.359433   -0.577113   -0.260982
C        2.942570    0.656846    0.358257
C        2.853838    0.626427   -1.019247
H        2.390146    1.431097    0.892307
H        2.225550   -1.716908   -0.392241
H        3.527058    0.012033   -1.610635
H        2.284408    1.376255   -1.563739
C        3.961305   -0.089980    1.176243
H        4.469029   -0.857932    0.586460
H        4.716175    0.614152    1.553844
H        3.500466   -0.570369    2.046200

26
Ni-G-c_182, G=-1130.681476 a.u.
C        0.883004    2.399588   -0.122533
C        2.224455    2.380053   -0.005645
C        2.641710    0.991723    0.077935
C        1.464220    0.248000    0.001160
C        3.852511    0.294021    0.206410
C        1.418666   -1.130180    0.042730
C        2.612832   -1.827203    0.169789
C        3.816782   -1.099661    0.250020
H        4.797446    0.823011    0.270328
H        0.137373    3.172209   -0.215067
H        2.861379    3.253557    0.019310
H        4.744676   -1.653402    0.348717
O        0.367685    1.081643   -0.121249
H        2.617649   -2.910997    0.205631
Cl      -0.171113   -1.897385   -0.072656
Ni      -1.431195    0.284700   -0.264219
C       -3.343367   -0.465120    0.368692
C       -3.225987   -0.391609   -1.008230
H       -3.026729   -1.386917    0.860490
H       -2.026249    1.587976   -0.380052
H       -3.704244    0.410007   -1.565307
H       -2.893096   -1.251153   -1.588050
C       -4.100516    0.500660    1.228988
H       -4.377779    1.409942    0.690193
H       -5.019072    0.004630    1.572794
H       -3.536329    0.770305    2.128367

26
Ni-G-c_183, G=-770.315278 a.u.
C        1.050737    2.358793   -0.055074
C        2.381455    2.177703    0.069237
C        2.637999    0.746808    0.110214
C        1.381811    0.160506    0.002072
C        3.744203   -0.113676    0.220888
C        1.162237   -1.196571   -0.004101
C        2.232600   -2.059919    0.102782
C        3.521802   -1.491705    0.215197
H        4.751820    0.278036    0.308525
H        0.401987    3.216747   -0.126242
H        3.112736    2.972313    0.126232
H        4.369020   -2.164141    0.299442
O        0.385878    1.110599   -0.099959
H        2.085607   -3.134181    0.099444
F       -0.163821   -1.589728   -0.124150
Ni      -1.391584    0.270081   -0.272565
C       -3.187832   -0.681575    0.353661
C       -3.079349   -0.596704   -1.024418
H       -2.745012   -1.551723    0.844180
H       -2.084070    1.520765   -0.371125
H       -3.654175    0.134870   -1.586862
H       -2.632418   -1.408897   -1.597357
C       -4.067722    0.175659    1.211931
H       -4.462576    1.039540    0.671842
H       -4.913297   -0.437087    1.554610
H       -3.545568    0.518342    2.111815

30
Ni-G-c_184, G=-785.581845 a.u.
C       -1.093667   -2.507742   -0.143272
C       -2.424457   -2.336602   -0.000256
C       -2.683752   -0.909157    0.094763
C       -1.434266   -0.313355   -0.003091
C       -3.792828   -0.057694    0.245447
C       -1.174684    1.042822    0.033127
C       -2.271161    1.884638    0.181356
C       -3.561363    1.315592    0.284889
H       -4.799980   -0.451344    0.328027
H       -0.443247   -3.360379   -0.251877
H       -3.152943   -3.134949    0.034356
H       -4.404001    1.989645    0.399877
O       -0.437813   -1.258548   -0.149255
O        0.172494    1.370845   -0.086393
H       -2.157951    2.961761    0.218747
C        0.503970    2.775956   -0.129904
H        0.003312    3.248284   -0.979200
H        0.209927    3.255742    0.807340
H        1.584112    2.836754   -0.255329
Ni       1.333931   -0.413354   -0.274547
C        3.201034    0.344523    0.410703
C        3.110442    0.336030   -0.970400
H        2.853352    1.230902    0.944416
H        1.965841   -1.698775   -0.417663
H        3.618940   -0.425075   -1.556336
H        2.767785    1.211518   -1.519291
C        3.978911   -0.637566    1.235772
H        4.292510   -1.509208    0.656450
H        4.876264   -0.131776    1.618709
H        3.409473   -0.972243    2.109481

32
Ni-G-c_185, G=-1090.410649 a.u.
C       -3.859038    1.014227    0.162094
C       -2.586124    1.533265    0.069687
C       -1.328165    0.876138   -0.111853
C       -4.329922   -0.330866    0.091399
C       -1.252010   -0.543229   -0.114885
C       -3.600516   -1.484836   -0.030092
C       -2.182209   -1.587188   -0.100942
H       -4.643079    1.756141    0.294497
H       -2.530696    2.616254    0.129535
H       -5.408602   -0.446709    0.152286
H       -4.146285   -2.424335   -0.051803
C       -0.117112   -2.469885   -0.153053
H        0.803223   -3.032293   -0.174998
C       -1.423210   -2.812046   -0.136863
H       -1.824895   -3.815722   -0.142277
O        0.018807   -1.096231   -0.135581
P        0.181730    1.736926   -0.463911
C        0.016804    3.463490    0.184376
H        0.988673    3.945223    0.046586
H       -0.721712    4.033345   -0.387086
H       -0.235536    3.487547    1.248516
Ni       1.670961    0.260343    0.171059
C        3.420104   -1.052364   -0.095438
C        3.045780   -0.973626    1.221663
H        2.988011   -1.844628   -0.711258
H        2.483941    1.422425    0.432416
H        3.564852   -0.316127    1.914148
H        2.380997   -1.712059    1.666109
C        4.545941   -0.287138   -0.729107
H        4.925760    0.498604   -0.071215
H        5.368177   -0.980401   -0.953284
H        4.241907    0.163448   -1.680414

34
Ni-G-c_186, G=-1091.651915 a.u.
C        2.319881   -1.710364    0.078939
C        1.355507   -0.702690    0.011717
C        1.598632    0.663431    0.069708
C        2.945724    1.027672    0.212581
C        3.950543    0.046969    0.287355
C        3.659032   -1.316866    0.222101
H        3.225150    2.075856    0.266107
H        4.982825    0.363503    0.397921
H        4.454289   -2.053149    0.280483
C        0.351882    2.836972   -1.494834
H       -0.519393    3.492402   -1.586274
H        1.249908    3.449290   -1.365079
H        0.446261    2.250440   -2.412629
C        0.284924   -2.646857   -0.151920
H       -0.612633   -3.234373   -0.263589
C        0.076471    2.807917    1.417081
H        0.979760    3.424229    1.467519
H       -0.799539    3.460744    1.358464
H        0.003238    2.203433    2.325069
O        0.091800   -1.258243   -0.128436
C        1.592000   -2.958951   -0.030353
H        2.001249   -3.959677   -0.020492
P        0.114444    1.715109   -0.059407
Ni      -1.450910    0.161726   -0.238731
C       -3.146070   -1.192357    0.317983
C       -3.038783   -1.051499   -1.037552
H       -2.581637   -1.991154    0.803015
H       -2.315171    1.320408   -0.302208
H       -3.686197   -0.371025   -1.584465
H       -2.449410   -1.745885   -1.633671
C       -4.124941   -0.466819    1.193650
H       -4.638266    0.335353    0.657439
H       -4.877011   -1.181221    1.555281
H       -3.637828   -0.047546    2.081424

28
Ni-G-c_187, G=-1107.385283 a.u.
C       -3.830474   -1.220835    0.191258
C       -2.554860   -1.737719    0.096202
C       -1.294045   -1.073617   -0.003639
C       -4.293638    0.123350    0.218694
C       -1.212455    0.338734   -0.014008
C       -3.558285    1.282348    0.155955
C       -2.147303    1.382711    0.049584
H       -4.616585   -1.969350    0.254814
H       -2.482638   -2.822122    0.094954
H       -5.370793    0.241302    0.299175
H       -4.100931    2.223198    0.190318
C       -0.088425    2.264461   -0.113103
H        0.828238    2.828402   -0.189412
C       -1.390677    2.607656   -0.016633
H       -1.791228    3.611595    0.005560
O        0.049760    0.891487   -0.112158
S        0.124719   -2.040642   -0.111532
Ni       1.671400   -0.471684   -0.246760
C        3.315771    0.807905    0.386334
C        3.217285    0.750353   -0.983585
H        2.771469    1.595488    0.912110
H        2.580775   -1.578986   -0.352922
H        3.870726    0.106878   -1.566649
H        2.659794    1.498752   -1.544294
C        4.299884    0.042004    1.222740
H        4.809623   -0.734476    0.647148
H        5.054146    0.740581    1.610095
H        3.817949   -0.419832    2.091364

26
Ni-G-c_188, G=-1068.917870 a.u.
C        0.968384    2.376083   -0.113037
C        2.312870    2.310202    0.007739
C        2.677590    0.906739    0.084800
C        1.476369    0.208193    0.000880
C        3.854408    0.149678    0.212997
C        1.284459   -1.165237    0.026438
C        2.479098   -1.892943    0.156552
C        3.723596   -1.240117    0.245637
H        4.828651    0.622880    0.284002
H        0.253182    3.177121   -0.203025
H        2.978761    3.161936    0.039021
H        4.618042   -1.849720    0.344107
O        0.414048    1.094899   -0.120313
H        2.436620   -2.977394    0.187141
S       -0.358642   -1.790888   -0.103936
Ni      -1.387110    0.298043   -0.256257
C       -3.260359   -0.484582    0.342987
C       -3.194658   -0.321718   -1.029985
H       -2.977008   -1.448920    0.759076
H       -1.973964    1.670734   -0.354081
H       -3.665453    0.529769   -1.511728
H       -2.896307   -1.146253   -1.671087
C       -3.966334    0.450277    1.284516
H       -4.201485    1.406382    0.809720
H       -4.902756   -0.018426    1.620056
H       -3.365865    0.642247    2.180319

30
Ni-G-c_189, G=-1108.571186 a.u.
C       -0.977462   -2.501954    0.334910
C       -2.324069   -2.451076    0.332895
C       -2.709837   -1.066749    0.127145
C       -1.514989   -0.355927    0.020947
C       -3.906335   -0.341913    0.014894
C       -1.404399    1.006920   -0.193673
C       -2.605688    1.711942   -0.317337
C       -3.833936    1.034941   -0.204642
H       -4.868721   -0.837728    0.089194
H       -0.245691   -3.285422    0.445589
H       -2.981419   -3.299949    0.461474
H       -4.752090    1.605166   -0.302270
O       -0.434347   -1.212712    0.148723
H       -2.590680    2.780618   -0.506817
S        0.238332    1.703572   -0.337357
C        0.473281    2.451662    1.330970
H        1.478310    2.880467    1.350737
H       -0.257209    3.251696    1.462591
H        0.364010    1.701499    2.115816
Ni       1.360740   -0.484679   -0.241904
C        3.370435    0.254793   -0.040909
C        3.082806   -0.123370   -1.338271
H        3.183735    1.292278    0.238472
H        1.902314   -1.832680   -0.179178
H        3.445982   -1.066437   -1.736889
H        2.714768    0.601199   -2.061893
C        4.177377   -0.547466    0.936673
H        4.326326   -1.576837    0.601806
H        5.160859   -0.070483    1.050120
H        3.717150   -0.558655    1.930875

32
Ni-G-c_190, G=-800.027578 a.u.
C       -0.945674    2.783361    0.238517
C        0.302922    3.302698    0.164981
C        0.530708    1.056883   -0.059874
H        0.641425    4.325967    0.222725
N        1.183099    2.237862   -0.020719
N       -0.789528    1.407667    0.097992
C        2.631359    2.419139   -0.131837
H        2.838559    3.288137   -0.760129
H        3.073158    2.574499    0.856749
H        3.069541    1.537743   -0.596376
H       -1.898779    3.269559    0.367623
C       -1.775956    0.401127    0.067906
C       -3.134581    0.654071    0.218636
N       -1.274999   -0.837681   -0.125328
C       -4.012699   -0.427832    0.163315
H       -3.502354    1.660981    0.374750
C       -2.134581   -1.876361   -0.177785
C       -3.508158   -1.711795   -0.038436
H       -5.079465   -0.263081    0.276917
H       -1.686627   -2.847949   -0.336340
H       -4.160822   -2.575821   -0.088382
Ni       0.667832   -0.941405   -0.279200
C        2.734630   -1.259857    0.341039
C        2.605642   -1.333895   -1.024083
H        2.960261   -0.295886    0.793515
H        0.536957   -2.399916   -0.448177
H        2.580755   -2.294107   -1.529121
H        2.757297   -0.462691   -1.656962
C        2.828515   -2.441085    1.261741
H        2.579010   -3.375770    0.754176
H        3.855785   -2.511108    1.645866
H        2.173246   -2.324893    2.132445

34
Ni-G-c_191, G=-876.238928 a.u.
C       -1.649466    2.018199    0.126418
C       -0.721203    3.027994    0.079099
C        0.456001    1.076059   -0.097225
H       -0.841363    4.099143    0.126604
N        0.527958    2.429670   -0.058168
N       -0.886602    0.851255    0.014966
C        1.767787    3.204254   -0.135985
H        1.657476    3.997347   -0.879239
H        1.997474    3.647437    0.837063
H        2.578788    2.543540   -0.438108
C       -1.431292   -0.416343   -0.004178
C       -2.822149   -0.560334    0.108202
N       -0.541536   -1.413882   -0.137517
C       -3.296000   -1.885225    0.079181
C       -1.025148   -2.670184   -0.164203
C       -2.393631   -2.935651   -0.056697
H       -4.361427   -2.079935    0.161158
H       -0.293723   -3.460138   -0.274872
H       -2.736828   -3.963730   -0.082782
C       -3.632748    0.637117    0.236904
H       -4.708223    0.521844    0.325170
C       -3.073284    1.878303    0.244082
H       -3.684147    2.769316    0.336379
Ni       1.320133   -0.775375   -0.263611
C        3.348497   -0.301419    0.374547
C        3.264824   -0.416911   -0.991760
H        3.185503    0.676053    0.825718
H        1.728423   -2.183237   -0.391954
H        3.606110   -1.315838   -1.495502
H        3.080108    0.449412   -1.622222
C        3.880819   -1.357772    1.297746
H        4.004579   -2.318202    0.791778
H        4.857753   -1.033393    1.682660
H        3.228976   -1.496919    2.167517

30
Ni-G-c_192, G=-761.503286 a.u.
C       -1.701871    2.424761    0.238887
C       -1.977131   -0.084817    0.075259
C       -3.316255   -0.402462    0.198022
C       -0.595789    3.216560    0.169679
C        0.099595    1.063469   -0.051554
H       -0.490138    4.288965    0.227977
N        0.490171    2.370862   -0.012923
N       -1.254599    1.126141    0.101058
C        1.866294    2.837246   -0.090093
H        1.898701    3.793606   -0.618949
H        2.296095    2.970057    0.909195
H        2.463235    2.112474   -0.643443
C       -2.062350   -2.262706   -0.108688
H       -1.683018   -3.265437   -0.241779
C       -3.363985   -1.822410    0.077096
H       -4.252163   -2.439616    0.121254
H       -2.744564    2.671476    0.360567
H       -4.146934    0.274376    0.351366
N       -1.202308   -1.191702   -0.110265
Ni       0.650377   -0.899493   -0.266363
C        2.694689   -0.748380    0.309300
C        2.585531   -0.818758   -1.060227
H        2.717211    0.231185    0.782307
H        0.782849   -2.364902   -0.421546
H        2.770004   -1.749487   -1.586918
H        2.542668    0.077107   -1.674053
C        3.079033   -1.899436    1.198687
H        3.024538   -2.852594    0.666577
H        4.106083   -1.757691    1.566081
H        2.425463   -1.959219    2.076224

32
Ni-G-c_193, G=-837.708839 a.u.
C       -2.109775    1.525008    0.132165
C       -1.351214   -0.753061   -0.007201
C       -2.630939   -1.283834    0.087780
C       -3.699581   -0.338037    0.214044
C       -3.452049    1.022633    0.235388
C       -1.420272    2.727798    0.099733
C        0.166771    1.074436   -0.087291
H       -4.728513   -0.680244    0.293381
H       -4.268960    1.729735    0.328779
H       -1.767762    3.747320    0.154427
N       -0.067099    2.419797   -0.033440
N       -1.093274    0.580689    0.015827
C        0.973292    3.435158   -0.094707
H        0.760054    4.148295   -0.897166
H        1.040440    3.977540    0.854370
H        1.926887    2.947186   -0.297369
C       -1.013394   -2.866889   -0.120002
H       -0.446198   -3.783078   -0.207726
C       -2.384077   -2.704370    0.011196
H       -3.116390   -3.500335    0.047046
N       -0.356818   -1.636669   -0.131896
Ni       1.333437   -0.721453   -0.256943
C        3.200406    0.088554    0.355836
C        3.131860    0.009893   -1.016970
H        2.870017    1.005044    0.840625
H        1.933888   -2.057775   -0.378845
H        3.629402   -0.792282   -1.553569
H        2.785173    0.848743   -1.613646
C        3.955438   -0.871565    1.233951
H        4.237137   -1.777324    0.690359
H        4.868930   -0.388315    1.610251
H        3.361211   -1.164894    2.106522

29
Ni-G-c_194, G=-744.317149 a.u.
C       -0.859793    1.463903    0.076758
C       -1.113266    2.839778    0.194455
C        0.136862    3.474605    0.111430
C        1.090523    2.458841   -0.051824
N        0.494183    1.244103   -0.072234
H       -2.078143    3.315340    0.319842
H        0.333775    4.537918    0.161772
H        2.165052    2.561363   -0.156337
C       -1.689086    0.298980    0.066615
C       -3.092763    0.291961    0.205490
N       -1.013578   -0.885428   -0.097337
C       -3.780644   -0.907606    0.175542
H       -3.612983    1.235025    0.334390
C       -1.696599   -2.046835   -0.125632
C       -3.075027   -2.109266    0.006550
H       -4.862157   -0.917077    0.282199
H       -1.095836   -2.937675   -0.259995
H       -3.580652   -3.068048   -0.022320
Ni       0.905433   -0.652011   -0.266193
C        2.955847   -0.455878    0.323286
C        2.840416   -0.473119   -1.046110
H        2.909467    0.504308    0.833280
H        1.072513   -2.116214   -0.420958
H        3.054719   -1.374067   -1.612915
H        2.741976    0.449796   -1.610458
C        3.396371   -1.620428    1.165655
H        3.394388   -2.554528    0.598078
H        4.414087   -1.435329    1.538694
H        2.750377   -1.744840    2.041839

29
Ni-G-c_195, G=-764.548985 a.u.
C       -0.780657   -2.921588   -0.084244
C       -2.112306   -3.091427    0.103577
C       -2.699161   -1.787153    0.208834
C       -1.691750   -0.877432    0.079890
O       -0.496691   -1.566941   -0.102293
H        0.065673   -3.575308   -0.218052
H       -2.630254   -4.038125    0.161498
H       -3.746386   -1.567368    0.362005
C       -1.547368    0.564200    0.075131
C       -2.638388    1.430358    0.217799
N       -0.278800    1.031820   -0.085058
C       -2.419747    2.802465    0.190378
H       -3.637059    1.027110    0.344367
C       -0.085926    2.362845   -0.115012
C       -1.118537    3.282345    0.018207
H       -3.252743    3.489904    0.298774
H        0.936693    2.699079   -0.252835
H       -0.905554    4.344898   -0.013495
Ni       1.108641   -0.447343   -0.283017
C        2.869629    0.590441    0.354389
C        2.755982    0.549122   -1.022548
H        2.416425    1.427385    0.886619
H        1.952549   -1.625172   -0.438222
H        3.354814   -0.143214   -1.607367
H        2.284707    1.359200   -1.575161
C        3.790264   -0.265174    1.173351
H        4.209180   -1.092280    0.595742
H        4.615492    0.363932    1.535616
H        3.287445   -0.665654    2.060210

31
Ni-G-c_196, G=-840.734951 a.u.
C       -3.668371   -0.830628    0.184950
C       -2.382498   -1.385822    0.073283
C       -1.194926   -0.649759   -0.014069
C       -4.021899    0.521289    0.227877
C       -0.904866    0.699231   -0.023566
C       -3.231593    1.683843    0.172797
C       -1.843372    1.802514    0.060195
H       -4.490611   -1.539400    0.244174
H       -5.088982    0.705933    0.317092
H       -3.782950    2.620392    0.224612
O       -0.117197   -1.498257   -0.114479
N        0.369627    1.133297   -0.126402
C        0.288449    2.507920   -0.114008
H        1.186386    3.109049   -0.189132
C       -0.622954   -2.802491   -0.092266
C       -1.966502   -2.777493    0.019617
H       -2.613799   -3.642528    0.060414
H        0.119468   -3.581121   -0.166278
C       -1.016890    2.958601   -0.002647
H       -1.342865    3.989026    0.028541
Ni       1.636904   -0.423816   -0.262433
C        3.412798    0.571998    0.371895
C        3.343569    0.451670   -1.005427
H        2.974015    1.457333    0.831760
H        2.413370   -1.656873   -0.363423
H        3.936903   -0.293495   -1.527206
H        2.914399    1.244499   -1.613869
C        4.272259   -0.267862    1.269045
H        4.663831   -1.150378    0.757732
H        5.118425    0.344235    1.611845
H        3.730071   -0.584887    2.166435

27
Ni-G-c_197, G=-726.036421 a.u.
C       -1.733741   -2.349970   -0.078101
C       -3.044776   -2.075980    0.117147
C       -3.185984   -0.649082    0.232229
C       -1.941913   -0.099733    0.100573
O       -1.030928   -1.149616   -0.092965
H       -1.138206   -3.235653   -0.219320
H       -3.839598   -2.806981    0.175157
H       -4.102498   -0.100447    0.392885
C       -1.297686    1.179146    0.096435
C       -1.766436    2.487805    0.227320
N        0.075332    1.181798   -0.080572
C       -0.632593    3.322793    0.125118
H       -2.794859    2.792785    0.373576
C        0.467155    2.486577   -0.061967
H       -0.615541    4.403982    0.178070
H        1.508258    2.761268   -0.188127
Ni       0.848824   -0.583735   -0.287227
C        2.783779   -0.035519    0.335541
C        2.683760   -0.055455   -1.043498
H        2.557492    0.894785    0.852836
H        1.296396   -1.990386   -0.453662
H        3.084501   -0.885873   -1.616952
H        2.429368    0.845164   -1.595299
C        3.448463   -1.098847    1.163767
H        3.621546   -2.012995    0.590406
H        4.414975   -0.719392    1.525667
H        2.851016   -1.347764    2.047465

33
Ni-G-s_001, G=-817.199486 a.u.
C       -3.569487    0.432211    0.151327
C       -2.782637    1.539731    0.249746
C       -1.439835   -0.289966   -0.077426
N       -2.740381   -0.663786   -0.046275
H       -4.643149    0.338491    0.205099
H       -3.029026    2.577977    0.403222
C       -0.040616    3.083564    0.224864
C        1.312551    3.186369    0.126497
H       -0.805377    3.832477    0.353180
H        1.947437    4.058340    0.161464
N       -0.288327    1.728289    0.115038
N       -1.495906    1.059237    0.104575
N        1.817708    1.903285   -0.045002
C        0.832929    0.969789   -0.052593
C       -3.238542   -2.034020   -0.196618
H       -3.762357   -2.336324    0.713764
H       -3.920332   -2.083592   -1.049200
H       -2.384899   -2.687550   -0.366659
C        3.248433    1.616934   -0.166855
H        3.709397    1.539278    0.822042
H        3.381516    0.682623   -0.710394
H        3.728591    2.421792   -0.726931
Ni       0.317297   -0.986212   -0.255054
C        2.050634   -2.017579   -1.043023
C        2.248277   -1.957433    0.306743
H        2.435158   -1.248345   -1.708937
H        1.681257   -2.922416   -1.515096
H       -0.328164   -2.301112   -0.404431
H        2.781137   -1.103073    0.720873
C        1.967941   -3.073838    1.270005
H        1.420852   -3.892513    0.795981
H        2.919006   -3.464450    1.657342
H        1.395116   -2.721430    2.135818

35
Ni-G-s_002, G=-893.402195 a.u.
C       -2.584363   -2.168889    0.064935
C       -2.695834   -0.794225    0.122152
C       -0.456981   -1.361054   -0.093684
N       -1.235053   -2.480646   -0.064653
H       -3.343434   -2.934652    0.103844
C       -1.930560    1.933811    0.119797
C       -1.128428    3.052723    0.058425
H       -1.382894    4.100852    0.091160
N       -1.006443    0.907655    0.027711
N       -1.378469   -0.389406    0.023680
N        0.186992    2.616231   -0.068507
C        0.290757    1.251708   -0.089769
C       -0.723612   -3.850934   -0.157315
H       -0.966678   -4.399203    0.756379
H       -1.169332   -4.353293   -1.019368
H        0.357302   -3.798272   -0.279414
C        1.326708    3.531799   -0.147773
H        1.508361    3.997151    0.825105
H        2.206599    2.966189   -0.451931
H        1.125277    4.307002   -0.890778
C       -3.322932    1.561105    0.230926
H       -4.068571    2.343520    0.310028
C       -3.692921    0.246282    0.233659
H       -4.736525   -0.033822    0.315384
Ni       1.311930   -0.602134   -0.237181
C        3.248932   -0.100557   -1.021715
C        3.349863    0.070990    0.330687
H        2.967241    0.720553   -1.676519
H        3.636240   -0.993615   -1.502727
H        1.770242   -1.990399   -0.338597
H        3.107955    1.046017    0.751657
C        3.965991   -0.912183    1.283080
H        4.165361   -1.873646    0.803031
H        4.914541   -0.504785    1.659214
H        3.325362   -1.080151    2.156540

17
Ni-G-s_003, G=-1285.250660 a.u.
C       -2.501542    0.938779    0.302011
H       -3.288841    1.663307    0.473674
C       -2.716666   -0.368551    0.262654
H       -3.693852   -0.817416    0.397824
Cl      -1.451054   -1.555606   -0.013321
Cl      -0.924949    1.669915    0.081686
Ni       0.480893   -0.317689   -0.269379
C        2.187201    0.486920   -1.097946
C        2.396851    0.533026    0.270372
H        1.771064    1.342794   -1.627783
H        2.672156   -0.269802   -1.709602
H        1.166332   -1.563977   -0.475131
H        2.064955    1.423472    0.808329
C        3.258500   -0.411652    1.049666
H        3.548414   -1.289937    0.468004
H        4.169251    0.126817    1.348193
H        2.771516   -0.734348    1.976354

23
Ni-G-s_004, G=-1438.869624 a.u.
C        2.807111   -1.529547    0.126686
C        1.673587   -0.726979    0.025372
C        1.788688    0.661421    0.023076
C        3.035538    1.272615    0.121168
C        4.172749    0.470102    0.222669
C        4.059056   -0.921062    0.225444
H        2.708533   -2.609704    0.127108
H        3.112870    2.354697    0.117775
H        5.147553    0.940308    0.299169
H        4.945009   -1.542455    0.304029
Cl       0.358809    1.712624   -0.103434
Cl       0.092562   -1.521002   -0.101406
Ni      -1.464841    0.337049   -0.263527
C       -3.156212   -0.582106   -1.005652
C       -3.249799   -0.700656    0.370305
H       -2.709921   -1.374153   -1.605177
H       -3.749379    0.153916   -1.542345
H       -2.264509    1.528551   -0.364325
H       -2.802816   -1.579523    0.839174
C       -4.124171    0.132922    1.256280
H       -4.532213    1.004386    0.738666
H       -4.959610   -0.493642    1.599276
H       -3.592559    0.462403    2.155621

17
Ni-G-s_005, G=-564.512096 a.u.
C       -2.438269    0.884229    0.363684
H       -3.134396    1.681389    0.582029
C       -2.679352   -0.410860    0.265741
H       -3.614100   -0.939696    0.382316
F       -1.611433   -1.242917   -0.026734
F       -1.142860    1.313292    0.167049
Ni       0.194847   -0.320459   -0.284397
C        1.806033    0.628089   -1.070796
C        2.028771    0.577014    0.300257
H        1.320736    1.494321   -1.521201
H        2.340251   -0.034061   -1.747845
H        0.909630   -1.525587   -0.574311
H        1.629460    1.392865    0.908237
C        2.977844   -0.350443    0.992946
H        3.327426   -1.155062    0.341952
H        3.847549    0.237506    1.319665
H        2.536209   -0.780379    1.898441

23
Ni-G-s_006, G=-718.138758 a.u.
C       -2.542344    1.529312    0.093968
C       -1.455926    0.683404   -0.004799
C       -1.602909   -0.691888    0.012716
C       -2.836804   -1.297431    0.128992
C       -3.950607   -0.454238    0.230754
C       -3.805455    0.936021    0.213600
H       -2.405693    2.605170    0.077316
H       -2.921953   -2.378679    0.139196
H       -4.937657   -0.894364    0.323548
H       -4.680582    1.572002    0.293062
F       -0.161027    1.172202   -0.128857
F       -0.435345   -1.449555   -0.094411
Ni       1.282063   -0.393654   -0.284027
C        2.879411    0.621209   -1.021318
C        2.968692    0.717528    0.361449
H        2.368932    1.392195   -1.598462
H        3.528751   -0.050524   -1.577259
H        2.114678   -1.554325   -0.384719
H        2.445527    1.545897    0.845447
C        3.918589   -0.051428    1.226895
H        4.394880   -0.877273    0.693364
H        4.701017    0.639868    1.570954
H        3.425794   -0.436406    2.126172

25
Ni-G-s_007, G=-554.169003 a.u.
N        0.581175    1.519482   -0.093997
C        1.848161    1.433582   -0.271083
H        2.485801    2.305600   -0.430765
C        2.438521    0.083763   -0.249041
H        3.509442   -0.055694   -0.405340
N        1.642078   -0.900403   -0.037789
C       -0.058240    2.830043   -0.099972
H       -0.783282    2.870205   -0.919686
H       -0.603881    2.966087    0.839259
H        0.664179    3.644046   -0.219661
C        2.145385   -2.270936    0.003468
H        1.909653   -2.698098    0.982326
H        1.614847   -2.858911   -0.750855
H        3.224358   -2.311474   -0.176314
Ni      -0.200644   -0.363074    0.226806
C       -2.063515    0.037967    1.146390
C       -2.319819    0.054142   -0.201356
H       -1.823086    0.953197    1.683232
H       -2.315162   -0.826675    1.753676
H       -0.558896   -1.753820    0.456271
H       -2.223791    1.001683   -0.732107
C       -2.939823   -1.065893   -0.982115
H       -2.999846   -1.989161   -0.401138
H       -3.956544   -0.767825   -1.273762
H       -2.392532   -1.262642   -1.910947

31
Ni-G-s_008, G=-782.826156 a.u.
C        1.093887    2.280329   -0.102903
C        0.538659    3.551512    0.019629
C       -0.842047    3.658370    0.171008
C       -1.613571    2.497562    0.190001
C       -0.987188    1.256077    0.060705
N        0.359739    1.158332   -0.080025
H       -1.316057    4.629756    0.270344
H        2.164897    2.156730   -0.225672
H        1.177630    4.427255   -0.004878
H       -2.688954    2.566186    0.301151
C       -1.708531   -0.035932    0.053776
C       -3.090826   -0.160223    0.196080
N       -0.921259   -1.133182   -0.109885
C       -3.672244   -1.427369    0.167459
H       -3.712738    0.716793    0.328317
C       -1.484667   -2.355211   -0.138869
C       -2.857600   -2.543707   -0.003674
H       -4.746671   -1.535787    0.277061
H       -0.808111   -3.188422   -0.274319
H       -3.267348   -3.547179   -0.033355
Ni       0.965721   -0.761670   -0.268909
C        2.917029   -0.525674   -1.015363
C        3.041301   -0.537914    0.352654
H        2.817206    0.405289   -1.568952
H        3.149835   -1.408632   -1.603365
H        1.231814   -2.184532   -0.423074
H        2.980732    0.408770    0.890365
C        3.500205   -1.708509    1.172390
H        3.536869   -2.630377    0.587421
H        4.507837   -1.494940    1.555231
H        2.857064   -1.866063    2.045191

33
Ni-G-s_009, G=-859.046426 a.u.
C       -0.289975    3.475751   -0.026541
C       -1.622609    3.130403    0.092569
C       -1.988243    1.764417    0.105761
C       -0.943508    0.818628   -0.003030
C        0.678046    2.459604   -0.127540
C       -3.340960    1.294817    0.218981
C       -1.243887   -0.581646   -0.007291
C       -2.581585   -1.020797    0.102844
C       -3.624966   -0.040071    0.218502
C       -2.804744   -2.417384    0.088879
H       -3.817300   -2.802114    0.171433
C       -1.729849   -3.277186   -0.031547
C       -0.429099   -2.753017   -0.138599
H       -4.138876    2.026350    0.304278
H        0.023342    4.513806   -0.043413
H       -2.389848    3.895173    0.173651
H        1.729564    2.713018   -0.223357
H       -4.651544   -0.383482    0.303980
H       -1.868612   -4.352545   -0.046585
H        0.432631   -3.401024   -0.236785
N       -0.189245   -1.439845   -0.126016
N        0.370045    1.164925   -0.113144
Ni       1.510831   -0.520592   -0.258046
C        3.312059    0.277062   -0.987423
C        3.411060    0.323964    0.381996
H        2.944146    1.126522   -1.558505
H        3.809056   -0.503890   -1.555570
H        2.178710   -1.808074   -0.378438
H        3.058607    1.217297    0.898533
C        4.186610   -0.641313    1.230304
H        4.506473   -1.519546    0.664676
H        5.078238   -0.129858    1.618758
H        3.606453   -0.969999    2.099563

31
Ni-G-s_010, G=-707.750044 a.u.
C        2.866853    1.235613    0.136107
C        1.517889    0.712823    0.011434
C        3.913753    0.382063    0.246034
C        1.331515   -0.779723    0.013908
C        2.505625   -1.623110    0.132056
C        3.733077   -1.059206    0.244840
H        4.921696    0.774859    0.337661
H        4.612460   -1.689136    0.338608
N        0.100651   -1.190090   -0.092491
N        0.419675    1.404108   -0.111513
H        3.036079    2.304306    0.138581
H        2.390801   -2.700018    0.137490
C        0.385925    2.863407   -0.140400
H       -0.047792    3.177417   -1.094689
H       -0.287578    3.205687    0.650584
H        1.363568    3.329457   -0.013062
C       -0.185479   -2.623706   -0.124596
H        0.072695   -3.095815    0.831178
H       -1.248659   -2.780919   -0.305655
H        0.372865   -3.125123   -0.923200
Ni      -1.184890    0.358111   -0.257930
C       -2.940478   -0.577265   -0.990708
C       -3.040603   -0.647177    0.374979
H       -2.494073   -1.384095   -1.568173
H       -3.496346    0.167242   -1.553057
H       -1.961394    1.583997   -0.404757
H       -2.609483   -1.509080    0.885202
C       -3.882226    0.252590    1.230029
H       -4.276398    1.103095    0.669054
H       -4.726271   -0.328961    1.626292
H       -3.322640    0.623997    2.095907

29
Ni-G-s_011, G=-781.528899 a.u.
C       -2.487298   -1.293446    0.101698
C       -1.203797   -0.647156    0.003767
C       -3.582807   -0.485222    0.196158
C       -1.073668    0.762148    0.004374
C       -2.239879    1.611446    0.101945
C       -3.455739    1.002025    0.196945
C       -1.654933    2.961474    0.059962
H       -2.185823    3.902086    0.106612
C       -0.309985    2.790461   -0.050840
H       -4.587602   -0.891745    0.271842
H       -4.377366    1.571996    0.275218
H        0.462120    3.544806   -0.112373
N        0.058582    1.398023   -0.083751
C       -0.785846   -2.791275   -0.059917
H       -0.143125   -3.656877   -0.126125
N       -0.202534   -1.478121   -0.091236
C       -2.139147   -2.723791    0.055072
H       -2.822695   -3.559953    0.101858
Ni       1.442987   -0.442608   -0.253834
C        3.132770    0.501901   -1.044233
C        3.257222    0.610059    0.319875
H        2.627523    1.273132   -1.622581
H        3.715883   -0.225240   -1.603024
H        2.175622   -1.678061   -0.367074
H        2.782881    1.460440    0.811914
C        4.164854   -0.221404    1.176447
H        4.581423   -1.072058    0.631185
H        4.994216    0.409400    1.525278
H        3.650512   -0.587547    2.072001

31
Ni-G-s_012, G=-820.511270 a.u.
C       -3.605075   -0.908827    0.176747
C       -2.316245   -1.443086    0.066894
C       -1.109750   -0.670459   -0.021721
C       -4.001705    0.436493    0.221305
C       -0.911232    0.708521   -0.022931
C       -3.251078    1.621188    0.170379
C       -1.865167    1.781375    0.060822
H       -4.416256   -1.633655    0.234908
H       -5.075679    0.586885    0.309155
H       -3.832956    2.540675    0.223688
C        0.251695    2.541436   -0.105556
H        1.140199    3.159426   -0.175273
C       -1.060347    2.965722    0.003022
H       -1.410613    3.988881    0.037077
N        0.356547    1.167478   -0.121419
C       -1.866828   -2.805276    0.013589
H       -2.487097   -3.690817    0.052960
C       -0.490932   -2.766705   -0.099074
H        0.203467   -3.593562   -0.167827
N       -0.021765   -1.470372   -0.120352
Ni       1.593453   -0.450226   -0.248302
C        3.283364    0.500706   -1.012500
C        3.340629    0.599908    0.358304
H        2.824048    1.281685   -1.612290
H        3.877900   -0.236210   -1.544383
H        2.336182   -1.711361   -0.342571
H        2.882958    1.466790    0.832341
C        4.213752   -0.242205    1.247390
H        4.621938   -1.104167    0.712957
H        5.048922    0.365800    1.624056
H        3.660329   -0.606537    2.120036

33
Ni-G-s_013, G=-746.648190 a.u.
C        3.820582    0.956851    0.167984
C        2.512463    1.416701    0.046268
C        1.268101    0.739468   -0.030985
C        4.312872   -0.343060    0.255227
C        1.102196   -0.738762   -0.024406
C        3.543671   -1.505792    0.228360
C        2.168546   -1.670099    0.106922
H        4.570441    1.746323    0.201477
H        5.388886   -0.461638    0.352756
H        4.100226   -2.438411    0.313853
N       -0.168496   -1.127261   -0.151742
N        0.111800    1.407441   -0.129815
C        0.126594    2.867350   -0.146526
H        0.580569    3.278513    0.767490
H        0.690487    3.258404   -1.006697
H       -0.895551    3.229173   -0.215192
H        2.437249    2.496210    0.001080
H        1.856381   -2.707534    0.118209
C       -0.464395   -2.548004   -0.200982
H        0.065438   -3.053716   -1.021823
H       -0.199121   -3.066035    0.733735
H       -1.532779   -2.700400   -0.365492
Ni      -1.447395    0.356546   -0.248501
C       -3.145695   -0.615632   -0.958228
C       -3.177221   -0.669488    0.418921
H       -2.727563   -1.426190   -1.548530
H       -3.746456    0.108566   -1.499606
H       -2.268623    1.576074   -0.345959
H       -2.736955   -1.531750    0.916440
C       -4.042408    0.196978    1.294239
H       -4.455126    1.044587    0.741426
H       -4.874635   -0.401001    1.693920
H       -3.480764    0.585213    2.151079

33
Ni-G-s_014, G=-633.904791 a.u.
C       -1.581571    1.598469    0.137656
H       -2.060545    2.574705    0.207112
C       -2.284506    0.473866    0.133844
H       -3.371641    0.467623    0.197589
N       -0.131116    1.578121    0.083541
N       -1.626830   -0.817944    0.046777
C        0.326520    2.443453   -1.039980
H       -0.023693    3.475802   -0.908642
H        1.418692    2.449204   -1.069985
H       -0.061458    2.053145   -1.983195
C       -2.180843   -1.563461   -1.129521
H       -1.712432   -2.546560   -1.178250
H       -3.267581   -1.676516   -1.024573
H       -1.962174   -1.011439   -2.045227
C        0.383738    2.126182    1.374885
H        1.472273    2.196758    1.336124
H       -0.022113    3.129106    1.561228
H        0.092050    1.466161    2.194243
C       -1.896903   -1.597222    1.297601
H       -2.977758   -1.729467    1.434850
H       -1.416272   -2.572658    1.215786
H       -1.489166   -1.060754    2.156084
Ni       0.312639   -0.464398   -0.196397
C        2.129772   -0.518248   -1.298797
C        2.488753   -0.308734    0.008907
H        1.996079    0.315314   -1.984198
H        2.195402   -1.503815   -1.749143
H        0.454814   -1.909625   -0.324566
H        2.615268    0.719540    0.343738
C        2.990858   -1.366081    0.950064
H        2.833563   -2.373073    0.556301
H        4.067852   -1.217753    1.108535
H        2.515669   -1.293125    1.935113

39
Ni-G-s_015, G=-787.511349 a.u.
C       -2.894778    1.099082   -0.040085
C       -1.591508    0.588548   -0.023273
C       -1.385843   -0.792695   -0.009778
C       -2.488209   -1.656052   -0.004972
C       -3.783538   -1.145073   -0.008533
C       -3.987390    0.235940   -0.030117
H       -3.063862    2.170595   -0.057903
H       -2.342030   -2.731130   -0.001543
H       -4.630148   -1.824157    0.000546
H       -4.993893    0.641920   -0.038282
C        0.232840   -1.921859   -1.393462
H        1.250840   -2.311858   -1.443977
H       -0.466140   -2.746071   -1.577500
H        0.097871   -1.167542   -2.171686
C       -0.352879    2.249000   -1.311061
H        0.537326    2.878556   -1.299686
H       -0.294037    1.550996   -2.148426
H       -1.243851    2.875387   -1.432862
N       -0.007487   -1.304360   -0.053022
N       -0.420617    1.481091   -0.025576
C       -0.494877    2.439915    1.126588
H        0.389404    3.076146    1.112182
H       -1.392394    3.063280    1.056010
H       -0.522083    1.877760    2.061815
C        0.223276   -2.315832    1.015594
H       -0.403339   -3.203994    0.879363
H        1.267471   -2.634949    0.988603
H        0.003284   -1.872454    1.988934
Ni       1.212787    0.376525    0.185149
C        2.926751   -0.249647    1.285029
C        3.153241   -0.632797   -0.012743
H        2.488333   -0.936393    2.004983
H        3.379907    0.647834    1.694043
H        1.938471    1.639136    0.255647
H        2.867576   -1.642472   -0.302638
C        4.013811    0.106388   -0.997606
H        4.268982    1.109077   -0.646488
H        4.944479   -0.457053   -1.150267
H        3.531138    0.188053   -1.978359

17
Ni-G-s_016, G=-515.308644 a.u.
C        2.596328   -0.491370   -0.251145
H        3.603096   -0.902407   -0.389789
C        2.294431    1.002311   -0.355617
H        3.076327    1.739898   -0.575358
O        1.638505   -1.217326   -0.000327
O        1.126618    1.322919   -0.178510
Ni      -0.094867   -0.328139    0.260366
C       -1.756608    0.571346    1.106619
C       -1.997744    0.588526   -0.252461
H       -1.262382    1.413311    1.590843
H       -2.262336   -0.138862    1.755576
H       -0.778691   -1.561181    0.551166
H       -1.609649    1.433636   -0.825537
C       -2.921319   -0.335402   -0.982476
H       -3.250204   -1.172511   -0.362325
H       -3.805432    0.240014   -1.292274
H       -2.465963   -0.721209   -1.901377

23
Ni-G-s_017, G=-668.915952 a.u.
C       -2.485007    1.596046    0.083453
C       -1.316712    0.753055   -0.009406
C       -1.495194   -0.775463    0.015457
C       -2.818072   -1.334539    0.131466
C       -3.861485   -0.469092    0.215082
C       -3.695221    0.990051    0.191248
H       -2.360288    2.673426    0.064965
H       -2.935864   -2.412784    0.147660
H       -4.873678   -0.852791    0.303544
H       -4.595266    1.593625    0.263990
O       -0.143730    1.146600   -0.110005
O       -0.444620   -1.439522   -0.069019
Ni       1.186067   -0.413148   -0.260620
C        2.832310    0.573118   -1.059133
C        2.933718    0.738400    0.305393
H        2.305813    1.307604   -1.667224
H        3.459690   -0.141266   -1.585237
H        1.997079   -1.603794   -0.365134
H        2.413187    1.587170    0.753348
C        3.863612   -0.016977    1.204301
H        4.327831   -0.868060    0.700438
H        4.655858    0.668511    1.536886
H        3.354879   -0.367717    2.109151

25
Ni-G-s_018, G=-707.867366 a.u.
C       -3.719426   -1.009333    0.184297
C       -2.416740   -1.489537    0.082387
C       -1.193732   -0.796926   -0.022851
C       -4.188494    0.304818    0.212030
C       -1.016741    0.670184   -0.053688
C       -3.424857    1.472561    0.140560
C       -2.048085    1.632062    0.026112
H       -4.484287   -1.780980    0.252543
H       -5.264278    0.434073    0.298812
H       -3.989062    2.402853    0.179767
H       -2.289283   -2.569438    0.081013
H       -1.674141    2.652556   -0.012827
O       -0.099931   -1.482502   -0.102965
O        0.204879    1.059057   -0.163574
Ni       1.443451   -0.433027   -0.254141
C        3.023667    0.649713   -1.031944
C        3.066870    0.770005    0.340891
H        2.484802    1.378168   -1.632314
H        3.692027   -0.025475   -1.558054
H        2.293365   -1.628601   -0.325381
H        2.510685    1.590144    0.793474
C        4.024157    0.040680    1.242239
H        4.521057   -0.783168    0.723224
H        4.790571    0.740584    1.605147
H        3.512621   -0.363769    2.122649

25
Ni-G-s_019, G=-595.063915 a.u.
C       -2.395799    0.043218    0.449564
H       -3.408513   -0.231943    0.715306
C       -1.907174    1.278834    0.484368
H       -2.471268    2.154417    0.780505
O       -1.529645   -0.991439    0.119037
C       -0.195035    2.802430   -0.212431
H       -0.520093    3.507219    0.557320
H        0.891320    2.822240   -0.288246
H       -0.651116    3.044704   -1.176002
C       -2.151826   -2.243631   -0.292582
H       -2.870252   -2.542849    0.474271
H       -2.643092   -2.104923   -1.258506
H       -1.348872   -2.972660   -0.365885
O       -0.563250    1.458574    0.186619
Ni       0.298327   -0.379368   -0.218501
C        2.083533    0.147822   -1.100903
C        2.312006    0.127721    0.262918
H        1.811481    1.068371   -1.613785
H        2.424476   -0.666732   -1.734007
H        0.740705   -1.727949   -0.472684
H        2.139247    1.045578    0.827706
C        3.024525   -0.961928    1.007720
H        3.158976   -1.859678    0.399726
H        4.015001   -0.588591    1.303190
H        2.500625   -1.228773    1.931941

27
Ni-G-s_020, G=-746.272948 a.u.
C       -1.926746   -0.303256    0.096065
C       -3.095929   -0.990325    0.217265
C       -2.781833   -2.387337    0.108143
C       -1.445993   -2.496800   -0.073231
O       -0.886174   -1.220043   -0.084860
H       -4.075414   -0.558815    0.366788
H       -3.482728   -3.208416    0.160260
H       -0.749704   -3.308178   -0.205772
C       -1.508625    1.069470    0.102160
C       -2.109741    2.286242    0.226966
O       -0.136115    1.254294   -0.067332
C       -1.076703    3.276576    0.130691
H       -3.166068    2.464729    0.368770
C        0.096322    2.624004   -0.046898
H       -1.205485    4.348266    0.186519
H        1.121945    2.930825   -0.174268
Ni       0.938371   -0.517441   -0.281759
C        2.727628    0.142499   -1.044466
C        2.870297    0.160226    0.331525
H        2.398209    1.026885   -1.587775
H        3.179760   -0.645644   -1.640714
H        1.498723   -1.833980   -0.435906
H        2.576240    1.064814    0.867622
C        3.631386   -0.848146    1.138849
H        3.883565   -1.739008    0.558811
H        4.564201   -0.379750    1.482840
H        3.080299   -1.146311    2.037210

29
Ni-G-s_021, G=-822.479633 a.u.
C       -0.763430   -2.789591   -0.064149
C       -2.105024   -2.687636    0.057422
C       -2.454848   -1.275567    0.103808
C       -1.233463   -0.625007    0.001913
C       -3.623912   -0.481594    0.213517
C       -1.130151    0.737758    0.002227
C       -2.262173    1.540072    0.106534
C       -3.527381    0.909686    0.214684
C       -1.727784    2.890106    0.062521
H       -2.283506    3.816370    0.114810
C       -0.383260    2.796141   -0.059934
H       -4.597754   -0.952463    0.295601
H       -0.064485   -3.606668   -0.136687
H       -2.783013   -3.528805    0.108798
H       -4.428415    1.508252    0.297507
H        0.410851    3.522346   -0.131650
O       -0.175566   -1.499085   -0.101439
O        0.032913    1.450448   -0.100898
Ni       1.506437   -0.438887   -0.270669
C        3.123016    0.558717   -1.016398
C        3.237402    0.620837    0.362466
H        2.614707    1.346303   -1.571053
H        3.742389   -0.120046   -1.597577
H        2.288397   -1.632250   -0.387954
H        2.740706    1.445173    0.878481
C        4.184596   -0.191620    1.193142
H        4.631241   -1.014683    0.630007
H        4.990668    0.469765    1.540500
H        3.697682   -0.589168    2.090139

31
Ni-G-s_022, G=-748.677768 a.u.
C        2.487676   -1.589270    0.168386
C        1.391374   -0.749267    0.012960
C        1.562852    0.641594    0.005812
C        2.827166    1.197654    0.154434
C        3.930135    0.350527    0.310473
C        3.761833   -1.029868    0.317175
H        2.370369   -2.665831    0.176647
H        2.969531    2.271079    0.150973
H        4.917820    0.783898    0.426409
H        4.616949   -1.686307    0.438363
O        0.073718   -1.189252   -0.142017
O        0.391435    1.388985   -0.156755
C        0.510757    2.836983   -0.218326
H       -0.495954    3.213184   -0.374537
H        0.916444    3.206608    0.726209
H        1.156089    3.108983   -1.056587
C       -0.137530   -2.612868   -0.255232
H       -1.202693   -2.756593   -0.426473
H        0.429576   -3.005418   -1.103035
H        0.159405   -3.109789    0.671914
Ni      -1.262788    0.361457   -0.262573
C       -2.976190   -0.550392   -0.944271
C       -3.017767   -0.621149    0.436806
H       -2.567603   -1.363059   -1.541939
H       -3.580275    0.175477   -1.481628
H       -2.056964    1.559935   -0.357366
H       -2.568090   -1.487862    0.923826
C       -3.864830    0.243045    1.324075
H       -4.285067    1.098423    0.789861
H       -4.692404   -0.366388    1.713061
H       -3.303155    0.603065    2.192766

27
Ni-G-s_023, G=-1203.500620 a.u.
C       -3.351848    1.161919    0.241748
C       -1.908803    0.993452    0.103502
C       -2.157317   -0.500912    0.105350
C       -3.576963   -0.201644    0.243907
H       -4.464212   -0.819134    0.317296
H       -3.996534    2.030084    0.312059
P       -0.864329   -1.554878   -0.035877
P       -0.351621    1.594821   -0.042550
C       -1.303884   -3.337027   -0.035443
H       -0.988819   -3.790723   -0.980014
H       -0.782707   -3.841475    0.783707
H       -2.382534   -3.462556    0.087329
C       -0.318369    3.441981   -0.027882
H        0.303747    3.795834    0.800313
H        0.109994    3.811739   -0.964872
H       -1.327356    3.846029    0.087137
Ni       1.002720   -0.386113   -0.235227
C        2.887884    0.149673   -1.111785
C        3.015551    0.458556    0.217948
H        2.553431    0.894756   -1.830435
H        3.313053   -0.763506   -1.518125
H        1.551706   -1.739720   -0.319658
H        2.748153    1.464738    0.540687
C        3.694054   -0.399498    1.244274
H        3.917986   -1.398314    0.860781
H        4.636470    0.079561    1.543491
H        3.088906   -0.494281    2.153364

33
Ni-G-s_024, G=-1207.189689 a.u.
C        1.743542    1.761161    0.364804
H        2.237726    2.714572    0.554494
C        2.434625    0.613953    0.333785
H        3.512685    0.594521    0.497868
P       -0.068455    1.720048    0.083916
P        1.545608   -0.955302   -0.001059
C        2.010870   -2.073357    1.384030
H        1.602718   -3.069885    1.191246
H        3.099369   -2.144177    1.479342
H        1.591781   -1.701539    2.323064
C        2.384425   -1.669228   -1.475319
H        3.463222   -1.752889   -1.307733
H        1.974114   -2.663773   -1.673860
H        2.204685   -1.038223   -2.350023
C       -0.775427    2.573062    1.558649
H       -0.329388    3.564174    1.691259
H       -1.855981    2.690710    1.429529
H       -0.595895    1.976306    2.457339
C       -0.350978    2.913726   -1.292774
H       -1.426647    3.023738   -1.463078
H        0.068884    3.896560   -1.055104
H        0.109144    2.540008   -2.211814
Ni      -0.567768   -0.452177   -0.237631
C       -2.579338   -0.059265   -0.582679
C       -2.545118   -1.440904   -0.461700
H       -2.593050    0.397474   -1.570203
H       -2.950764    0.548096    0.239908
H       -0.625939   -1.932557   -0.418304
H       -2.506948   -2.031539   -1.374248
C       -2.975231   -2.173205    0.784450
H       -2.917172   -1.537206    1.673002
H       -4.021329   -2.483442    0.661134
H       -2.385230   -3.076800    0.957515

39
Ni-G-s_025, G=-1360.798114 a.u.
C       -3.184464    0.835524   -0.172501
C       -1.842196    0.440307   -0.073730
C       -1.519462   -0.928234    0.004469
C       -2.548006   -1.881694   -0.016203
C       -3.879463   -1.480147   -0.115249
C       -4.198062   -0.121362   -0.194469
H       -3.446376    1.888473   -0.233858
H       -2.317630   -2.941827    0.046090
H       -4.668880   -2.225507   -0.130472
H       -5.235020    0.190922   -0.272668
C        0.510315   -2.667194   -1.168388
H        1.505660   -3.109237   -1.065075
H       -0.232678   -3.466511   -1.086598
H        0.431077   -2.210193   -2.158790
C       -0.619415    2.648235   -1.575492
H        0.126878    3.447924   -1.565081
H       -0.439505    2.014260   -2.448146
H       -1.617970    3.089510   -1.656230
C       -0.865681    2.826012    1.323256
H       -0.127870    3.633524    1.330057
H       -1.864939    3.252891    1.191972
H       -0.823805    2.308444    2.285680
C        0.368371   -2.361236    1.708543
H       -0.339390   -3.196302    1.710315
H        1.381002   -2.760811    1.823734
H        0.152674   -1.712385    2.562154
P        0.257905   -1.391662    0.140716
P       -0.460309    1.652733   -0.035283
Ni       1.412358    0.548707    0.149238
C        3.481379    0.880313    0.636919
C        3.336137   -0.412147    0.166575
H        3.443236    1.095559    1.701821
H        3.935150    1.646694    0.015143
H        1.860955    1.964008    0.237146
H        3.221192   -1.208922    0.899380
C        3.768350   -0.813863   -1.223485
H        3.794958    0.046373   -1.900015
H        4.781661   -1.235737   -1.183071
H        3.122832   -1.578082   -1.665116

17
Ni-G-s_026, G=-1161.253885 a.u.
C       -2.355980    1.097374    0.125346
C       -2.666663   -0.317007    0.139121
S       -0.820173    1.690705    0.090944
S       -1.523087   -1.508265    0.096197
H       -3.190137    1.798935    0.145108
H       -3.714873   -0.614372    0.181052
Ni       0.371320   -0.369111   -0.154077
C        2.162907    0.131220   -1.247914
C        2.410861    0.553428    0.034741
H        1.729664    0.808833   -1.982778
H        2.587804   -0.793315   -1.627840
H        0.938765   -1.693702   -0.381845
H        2.140643    1.576086    0.301932
C        3.183631   -0.214262    1.060979
H        3.405742   -1.234150    0.737426
H        4.131926    0.308766    1.250268
H        2.657147   -0.245537    2.022939

23
Ni-G-s_027, G=-1314.857637 a.u.
C        1.707019   -0.705216   -0.044678
C        1.564449    0.776932   -0.045498
C        2.754522    1.575155   -0.062080
C        3.982476    0.978234   -0.096390
C        4.117551   -0.457703   -0.106067
C        3.021427   -1.272344   -0.078682
H        2.652615    2.654919   -0.053712
H        4.880338    1.588321   -0.116088
H        5.113020   -0.890216   -0.130725
H        3.122125   -2.352567   -0.078283
S        0.366399   -1.722888   -0.010416
S        0.053770    1.505207   -0.051789
Ni      -1.356700   -0.364035    0.207933
C       -3.096024    0.495869    1.141077
C       -3.281717    0.748330   -0.193921
H       -2.595801    1.223991    1.778506
H       -3.621703   -0.313390    1.639572
H       -2.091356   -1.609233    0.443664
H       -2.875584    1.672926   -0.607277
C       -4.137953   -0.063266   -1.114554
H       -4.492294   -0.984790   -0.646272
H       -5.008458    0.540110   -1.408678
H       -3.608492   -0.310127   -2.042791

25
Ni-G-s_028, G=-1353.805551 a.u.
C       -4.008087   -1.022304    0.168551
C       -2.680961   -1.441117    0.078467
C       -1.467169   -0.728832   -0.005192
C       -4.520468    0.272499    0.204849
C       -1.334798    0.723579   -0.018545
C       -3.786276    1.457651    0.156953
C       -2.408618    1.638729    0.061912
H       -4.739337   -1.826440    0.217622
H       -5.600933    0.369521    0.278910
H       -4.365707    2.377636    0.199360
H       -2.549002   -2.520858    0.069476
H       -2.090069    2.678037    0.042990
S       -0.048904   -1.729303   -0.099809
S        0.236568    1.427023   -0.139769
Ni       1.645619   -0.363026   -0.232786
C        3.374019    0.560869   -1.028582
C        3.395593    0.777296    0.329003
H        2.944040    1.295805   -1.703803
H        3.964164   -0.230681   -1.479936
H        2.429888   -1.620093   -0.283720
H        2.951626    1.695590    0.710964
C        4.216445   -0.008205    1.314233
H        4.615176   -0.923086    0.867925
H        5.056584    0.607642    1.666529
H        3.625557   -0.282849    2.195052

25
Ni-G-s_029, G=-1241.044865 a.u.
C        2.079735    1.302457   -0.555515
C        2.525585    0.044534   -0.526098
S        0.344521    1.703671   -0.499505
S        1.421237   -1.356602   -0.435495
C        0.283587    2.856993    0.930896
H        0.924332    3.715822    0.719302
H       -0.749802    3.201674    1.013475
H        0.595993    2.359471    1.850066
C        2.076629   -2.253970    1.029782
H        2.020539   -1.634492    1.925019
H        1.455912   -3.144838    1.142747
H        3.107424   -2.548235    0.820635
H        2.757593    2.139847   -0.703117
H        3.579508   -0.190745   -0.656627
Ni      -0.532835   -0.415856    0.115518
C       -2.318185    0.028847    1.170923
C       -2.670541    0.100550   -0.155495
H       -2.022745    0.921029    1.719112
H       -2.559318   -0.846816    1.766629
H       -0.907209   -1.792410    0.427474
H       -2.592489    1.065139   -0.658846
C       -3.357778   -0.982330   -0.930410
H       -3.393008   -1.925698   -0.380136
H       -4.386703   -0.660664   -1.143882
H       -2.876969   -1.150713   -1.900862

31
Ni-G-s_030, G=-1394.656823 a.u.
C        1.618606   -0.791825   -0.154572
C        1.788253    0.601371   -0.161627
C        3.075962    1.149338   -0.169056
C        4.189251    0.309928   -0.133490
C        4.022270   -1.076558   -0.125604
C        2.741502   -1.628051   -0.151453
H        3.207620    2.226518   -0.212566
H        5.185677    0.740368   -0.133723
H        4.888224   -1.730942   -0.120105
H        2.612442   -2.705874   -0.177922
S       -0.018577   -1.537999   -0.204733
S        0.375528    1.716997   -0.276721
C       -0.203593   -2.107146    1.536872
H       -0.161192   -1.266949    2.231834
H       -1.169633   -2.611598    1.611661
H        0.589392   -2.823748    1.758436
C        0.328472    2.473514    1.401777
H        1.250563    3.037889    1.552437
H       -0.525325    3.154134    1.408542
H        0.214247    1.712822    2.174685
Ni      -1.398863    0.366611   -0.375149
C       -3.136871   -0.311921   -1.405177
C       -3.297364   -0.721646   -0.104859
H       -2.674269   -0.964953   -2.142640
H       -3.644555    0.569947   -1.784260
H       -2.121778    1.636869   -0.420303
H       -2.948876   -1.720394    0.158962
C       -4.145810   -0.027741    0.921089
H       -4.450436    0.969277    0.593060
H       -5.048978   -0.626634    1.101294
H       -3.630253    0.058622    1.884649

17
Ni-G-t_031, G=-924.885625 a.u.
C        2.686639    0.173277   -0.301772
H        3.739336   -0.020542   -0.462475
C        2.139286    1.377094   -0.319853
H        2.633951    2.323995   -0.490805
F        0.786528    1.521935   -0.102767
Cl       1.715194   -1.261565   -0.005135
Ni      -0.349510   -0.251012    0.270973
C       -2.038684    0.565071    1.083794
C       -2.261195    0.539601   -0.283829
H       -1.610263    1.447217    1.559499
H       -2.515878   -0.157563    1.741219
H       -0.973021   -1.516947    0.520513
H       -1.921857    1.398430   -0.868187
C       -3.137148   -0.437475   -1.004919
H       -3.426527   -1.282595   -0.375873
H       -4.048063    0.090599   -1.320808
H       -2.661843   -0.810469   -1.918665

17
Ni-G-t_032, G=-863.152888 a.u.
C        2.580834    0.147232   -0.290815
H        3.647525    0.019831   -0.460393
C        2.089560    1.380412   -0.330358
H        2.562670    2.334560   -0.507740
F        0.709656    1.544067   -0.108953
S        1.640054   -1.313553    0.013691
Ni      -0.272298   -0.278062    0.246521
C       -1.955823    0.620860    1.088866
C       -2.158828    0.551921   -0.271467
H       -1.520705    1.507737    1.544502
H       -2.411633   -0.098265    1.763952
H       -0.797813   -1.597310    0.492928
H       -1.833013    1.397479   -0.879250
C       -3.031889   -0.456202   -0.967606
H       -3.302238   -1.282262   -0.304080
H       -3.955879    0.030154   -1.311115
H       -2.535461   -0.871295   -1.851615

21
Ni-G-t_033, G=-902.788951 a.u.
C        2.410670   -0.754442    0.248112
H        3.488454   -0.776389    0.377968
C        1.673059   -1.797978    0.598449
H        1.986483   -2.739508    1.030324
F        0.302659   -1.763657    0.414932
S        1.696887    0.657764   -0.579704
C        2.029924    2.020196    0.615302
H        1.579919    2.916161    0.182423
H        1.591959    1.803659    1.589607
H        3.110970    2.153755    0.690915
Ni      -0.463743    0.058468   -0.370733
C       -2.371936   -0.599610   -0.917481
C       -2.473813   -0.260151    0.411719
H       -2.125158   -1.618362   -1.214845
H       -2.745706    0.059284   -1.697145
H       -0.825046    1.354485   -0.876898
H       -2.241716   -1.028819    1.152320
C       -3.088037    1.000175    0.942890
H       -3.269716    1.736088    0.155743
H       -4.049175    0.747876    1.411707
H       -2.469791    1.454219    1.725352

21
Ni-G-t_034, G=-534.748453 a.u.
C       -2.408143   -0.411932   -0.288699
H       -3.482856   -0.333437   -0.458060
C       -1.705516   -1.722642   -0.321287
H       -2.258421   -2.650162   -0.514411
N       -1.656558    0.603462   -0.047408
O       -0.490511   -1.741204   -0.125149
C       -2.219865    1.948573    0.016042
H       -2.004138    2.362625    1.005868
H       -1.701298    2.571416   -0.719276
H       -3.297278    1.950764   -0.172479
Ni       0.208726    0.154110    0.236042
C        2.042154   -0.338703    1.132369
C        2.298300   -0.356325   -0.217031
H        1.721546   -1.243838    1.646590
H        2.362916    0.493130    1.753551
H        0.571532    1.533212    0.481420
H        2.103949   -1.283882   -0.759113
C        3.002315    0.721704   -0.981898
H        3.134072    1.631332   -0.391005
H        3.993555    0.347905   -1.274561
H        2.476630    0.967205   -1.911620

25
Ni-G-t_035, G=-840.761799 a.u.
C       -2.373215    0.938993    0.180714
H       -3.414122    1.239448    0.258709
C       -1.327363    1.958263    0.189454
H       -1.623441    3.005484    0.291628
N       -0.078440    1.641671    0.085015
C       -3.071781   -1.922129    0.005400
H       -3.019050   -2.439760   -0.958588
H       -2.879545   -2.655100    0.795748
H       -4.065690   -1.487214    0.137757
C        0.912371    2.714130    0.124918
H        1.539529    2.597551    1.015746
H        1.558279    2.652937   -0.756708
H        0.445544    3.704504    0.152448
P       -1.787739   -0.624285    0.059495
Ni       0.355965   -0.357782   -0.187227
C        2.269255   -0.372535   -1.188501
C        2.589921   -0.342262    0.141601
H        2.171793    0.545695   -1.763857
H        2.306136   -1.299828   -1.753336
H        0.412550   -1.807199   -0.378847
H        2.701019    0.629279    0.622705
C        2.989373   -1.528617    0.966157
H        2.845205   -2.470309    0.430964
H        4.051880   -1.433728    1.229783
H        2.436673   -1.566340    1.912213

21
Ni-G-t_036, G=-857.710845 a.u.
C       -2.214216   -1.276901   -0.263746
H       -3.073428   -1.931142   -0.408838
C       -2.453073    0.163132   -0.224714
H       -3.470790    0.535170   -0.356622
N       -1.468255    0.976330   -0.036287
C       -1.734005    2.415083   -0.004283
H       -1.419308    2.803932    0.968939
H       -1.114722    2.897961   -0.766290
H       -2.790920    2.638215   -0.177425
S       -0.712990   -1.911185   -0.097761
Ni       0.313448    0.262077    0.227577
C        2.145937   -0.255204    1.166102
C        2.396516   -0.410741   -0.174297
H        1.801622   -1.092986    1.770804
H        2.499379    0.620255    1.703317
H        0.802758    1.616275    0.435988
H        2.193502   -1.382554   -0.627091
C        3.114513    0.575822   -1.042513
H        3.271802    1.532935   -0.539360
H        4.093500    0.154893   -1.311528
H        2.581663    0.746401   -1.985170

21
Ni-G-t_037, G=-919.926617 a.u.
C       -2.346661   -1.126567   -0.303405
H       -3.145487   -1.817222   -0.514990
C       -2.379872    0.223064   -0.240065
H       -3.361777    0.685935   -0.371091
N       -1.319807    1.049261   -0.054619
C       -1.607469    2.473615    0.078034
H       -1.600683    2.802794    1.127053
H       -0.860823    3.065870   -0.459811
H       -2.594639    2.714358   -0.341545
Cl      -0.751020   -1.882774   -0.087308
Ni       0.349842    0.272290    0.232848
C        2.083821   -0.481695    1.101888
C        2.288327   -0.429649   -0.261780
H        1.744275   -1.394354    1.584873
H        2.483742    0.287035    1.757069
H        0.850095    1.595027    0.518557
H        2.060586   -1.318451   -0.850445
C        3.084723    0.629968   -0.975028
H        3.265279    1.498501   -0.335489
H        4.056421    0.216416   -1.281214
H        2.576218    0.969894   -1.884007

21
Ni-G-t_038, G=-559.557777 a.u.
C        1.850750   -1.651333    0.374522
H        2.317293   -2.607184    0.537614
C        2.326548   -0.399510    0.261485
H        3.393902   -0.239541    0.425280
N        1.542902    0.669303   -0.063643
C        2.134967    1.994035    0.002039
H        1.685461    2.645228   -0.752734
H        1.994154    2.474773    0.983376
H        3.216880    1.949545   -0.193500
F        0.451709   -1.760056    0.141626
Ni      -0.230502    0.185563   -0.243947
C       -1.998997   -0.452685   -1.099810
C       -2.194596   -0.352851    0.263015
H       -1.698328   -1.394877   -1.552876
H       -2.355012    0.318410   -1.777604
H       -0.574527    1.569846   -0.450535
H       -1.999785   -1.237193    0.871143
C       -2.944019    0.757366    0.949881
H       -3.084320    1.617951    0.289784
H       -3.934221    0.396656    1.263459
H       -2.421052    1.095887    1.851194

29
Ni-G-t_039, G=-594.225235 a.u.
C        1.315037    1.791635   -0.346583
H        1.648166    2.809864   -0.569961
C        2.212453    0.777547   -0.358265
H        3.281974    0.870403   -0.516926
N        0.009257    1.579548   -0.043461
N        1.679912   -0.548967   -0.047777
C       -0.901195    2.690842   -0.199123
H       -1.714338    2.643119    0.538172
H       -0.391234    3.653987   -0.042660
H       -1.375721    2.740729   -1.197338
C        2.339573   -1.096035    1.167529
H        1.947170   -2.090387    1.391370
H        3.426492   -1.156916    1.008082
H        2.141874   -0.427840    2.007712
C        1.895915   -1.476210   -1.190141
H        2.971316   -1.560432   -1.406632
H        1.492364   -2.463129   -0.951792
H        1.390241   -1.075940   -2.070758
Ni      -0.282769   -0.305654    0.270065
C       -2.157537   -0.187899    1.174726
C       -2.366195   -0.270299   -0.184095
H       -2.090631    0.774840    1.672970
H       -2.281267   -1.058860    1.810782
H       -0.359346   -1.775196    0.543518
H       -2.437735    0.654147   -0.752467
C       -2.801633   -1.514332   -0.909258
H       -2.679713   -2.406187   -0.289416
H       -3.860949   -1.422394   -1.191027
H       -2.233809   -1.657047   -1.835519

25
Ni-G-t_040, G=-574.812021 a.u.
C       -1.907736    1.274622    0.565234
H       -2.459326    2.117967    0.957546
C       -2.331572    0.011161    0.363575
H       -3.368104   -0.245799    0.588624
N       -1.503517   -0.961371   -0.122617
C       -2.019957   -2.317863   -0.179981
H       -1.525497   -2.874072   -0.980939
H       -1.864924   -2.876849    0.757498
H       -3.100714   -2.315445   -0.389039
O       -0.521243    1.477443    0.347386
C       -0.223630    2.732319   -0.267567
H       -0.617216    3.546885    0.352625
H        0.862991    2.826091   -0.323725
H       -0.663552    2.792434   -1.270073
Ni       0.249519   -0.384719   -0.227709
C        2.036492    0.228121   -1.080957
C        2.214368    0.143808    0.286709
H        1.788532    1.170055   -1.564192
H        2.380554   -0.564653   -1.739086
H        0.634816   -1.759718   -0.472003
H        2.046675    1.039674    0.884635
C        2.933754   -0.973509    0.995527
H        3.059215   -1.845961    0.348409
H        3.929604   -0.631488    1.313764
H        2.394666   -1.288880    1.895782

29
Ni-G-t_041, G=-880.862667 a.u.
C        1.604679    1.817451    0.281032
H        2.140100    2.761729    0.430714
C        2.319513    0.641536    0.334646
H        3.385851    0.635389    0.533732
N        0.279418    1.922043    0.061748
C       -0.300402    3.258742    0.024242
H       -1.107430    3.360049    0.759854
H        0.459744    4.022063    0.246787
H       -0.726895    3.482733   -0.961674
C        1.615109   -1.995213    1.445521
H        1.058628   -2.925041    1.278233
H        2.679950   -2.239924    1.532668
H        1.280802   -1.550764    2.387524
C        1.988048   -1.736130   -1.387246
H        3.036701   -2.014107   -1.231491
H        1.406249   -2.650319   -1.555819
H        1.921625   -1.108855   -2.281031
P        1.321760   -0.787911    0.065190
Ni      -0.733263    0.352859   -0.234931
C       -1.923355   -1.080758   -1.215593
C       -2.016431   -1.328171    0.134590
H       -1.203322   -1.611565   -1.833167
H       -2.704931   -0.542046   -1.741206
H       -1.899761    1.245927   -0.446488
H       -1.341681   -2.060429    0.574291
C       -3.163159   -0.898626    1.008128
H       -3.792272   -0.158164    0.507043
H       -3.781383   -1.770861    1.266480
H       -2.806938   -0.464500    1.949610

25
Ni-G-t_042, G=-897.809243 a.u.
C       -2.334934   -0.369732   -0.779422
H       -3.236298   -0.741058   -1.248975
C       -2.156608    0.934934   -0.408034
H       -2.999630    1.622236   -0.535541
N       -1.018938    1.457402    0.090952
C       -1.024299    2.861159    0.481681
H       -0.845985    2.978841    1.558172
H       -0.240368    3.420109   -0.043552
H       -1.990935    3.329726    0.247678
S       -0.950871   -1.436619   -0.611761
C       -1.296711   -2.359933    0.952898
H       -2.184359   -2.979385    0.805622
H       -0.441665   -3.008540    1.168526
H       -1.459642   -1.661249    1.776037
Ni       0.470004    0.326127    0.224793
C        2.052076   -0.836850    0.958085
C        2.301392   -0.594752   -0.374675
H        1.569960   -1.757011    1.277870
H        2.545202   -0.259181    1.734173
H        1.197627    1.470597    0.771065
H        1.959002   -1.327925   -1.103543
C        3.256541    0.442080   -0.899509
H        3.552831    1.149758   -0.120540
H        4.159367   -0.052518   -1.286508
H        2.816543    1.006686   -1.729319

25
Ni-G-t_043, G=-959.583666 a.u.
C        2.015032    1.536707   -0.364976
H        2.697821    2.352113   -0.565913
C        2.352943    0.257122   -0.293861
H        3.394643   -0.024637   -0.446029
N        1.432327   -0.833350   -0.021063
C        1.895275   -1.528238    1.230746
H        1.250271   -2.387357    1.416084
H        2.931855   -1.866301    1.111212
H        1.834262   -0.835873    2.072282
C        1.494387   -1.793728   -1.176862
H        0.852476   -2.647822   -0.960490
H        1.146607   -1.292900   -2.082096
H        2.525339   -2.137955   -1.324684
Cl       0.352407    2.056777   -0.128410
Ni      -0.451446   -0.209592    0.239618
C       -2.284848    0.232021    1.171247
C       -2.561121    0.259872   -0.175404
H       -2.019690    1.141075    1.708067
H       -2.553974   -0.628234    1.778373
H       -0.819248   -1.587917    0.437726
H       -2.449283    1.208176   -0.703814
C       -3.229389   -0.837643   -0.948132
H       -3.294576   -1.766598   -0.376371
H       -4.247626   -0.511781   -1.202060
H       -2.719282   -1.033869   -1.897739

25
Ni-G-t_044, G=-599.221428 a.u.
C        1.582467    1.833734   -0.469951
H        1.972505    2.810302   -0.720938
C        2.215794    0.676590   -0.374027
H        3.286058    0.618519   -0.561156
N        1.523164   -0.551099   -0.017384
C        2.115635   -1.093661    1.251686
H        1.611363   -2.027299    1.503104
H        3.187964   -1.280132    1.115887
H        1.971848   -0.371842    2.057531
C        1.700098   -1.550827   -1.123165
H        1.197923   -2.477128   -0.842357
H        1.259380   -1.158856   -2.041411
H        2.767086   -1.746585   -1.285943
F        0.221432    1.864012   -0.223239
Ni      -0.391932   -0.098952    0.246320
C       -2.211456    0.416388    1.130865
C       -2.482216    0.297061   -0.211924
H       -1.937931    1.379520    1.559855
H       -2.483033   -0.369852    1.830519
H       -0.684273   -1.473843    0.548965
H       -2.348885    1.181616   -0.838672
C       -3.158295   -0.872035   -0.863329
H       -3.236692   -1.731149   -0.192651
H       -4.171802   -0.566861   -1.158199
H       -2.644623   -1.177670   -1.781588

25
Ni-G-t_045, G=-574.842565 a.u.
C        1.275656    1.850224   -0.510464
H        1.618593    2.847795   -0.807922
C        2.147418    0.822875   -0.429823
H        3.213266    0.866458   -0.635138
O       -0.005145    1.720366   -0.243128
N        1.579800   -0.465868   -0.019388
C        2.199869   -0.930309    1.249562
H        2.017866   -0.186093    2.026869
H        1.762269   -1.885556    1.548332
H        3.285381   -1.048349    1.116531
C        1.784156   -1.490011   -1.077045
H        1.303979   -1.151514   -1.996874
H        2.859209   -1.625888   -1.266660
H        1.346110   -2.440169   -0.763169
Ni      -0.352373   -0.086044    0.244029
C       -2.186511    0.412536    1.129477
C       -2.421438    0.246765   -0.213319
H       -1.917842    1.389016    1.522061
H       -2.445538   -0.362294    1.845085
H       -0.591709   -1.509527    0.628088
H       -2.285697    1.112097   -0.859159
C       -3.064950   -0.962102   -0.832096
H       -3.113402   -1.799440   -0.130875
H       -4.086679   -0.709989   -1.150849
H       -2.522010   -1.289046   -1.726129

29
Ni-G-t_046, G=-614.490246 a.u.
C       -1.532644    1.652799    0.504803
H       -1.948935    2.611450    0.795448
C       -2.232782    0.528031    0.406904
H       -3.296100    0.494881    0.629287
O       -0.173429    1.625232    0.259621
N       -1.587891   -0.713374    0.006489
C       -2.199160   -1.195931   -1.274946
H       -2.032038   -0.454363   -2.058045
H       -1.731286   -2.139344   -1.558928
H       -3.277916   -1.345451   -1.142092
C        0.445277    2.911452    0.010523
H        0.081061    3.325783   -0.933476
H        0.221768    3.586403    0.840821
H        1.519197    2.738998   -0.040291
C       -1.794011   -1.741952    1.077362
H       -1.331792   -2.679010    0.765421
H       -1.333385   -1.396847    2.004639
H       -2.867187   -1.899313    1.243096
Ni       0.339797   -0.315411   -0.246011
C        2.218644   -0.003724   -1.131244
C        2.459142   -0.138570    0.214937
H        2.072116    0.974364   -1.585144
H        2.402107   -0.826814   -1.816271
H        0.535140   -1.710882   -0.563166
H        2.434420    0.756636    0.838575
C        2.987878   -1.374037    0.882563
H        2.969982   -2.241052    0.217913
H        4.027205   -1.189509    1.187578
H        2.429922   -1.611083    1.795135

33
Ni-G-t_047, G=-920.545202 a.u.
C       -1.075376    2.064554    0.106107
H       -1.210235    3.146997    0.147648
C       -2.106897    1.219672    0.114215
H       -3.125645    1.599358    0.164748
N        0.318961    1.627647    0.076339
P       -1.721260   -0.554056    0.029638
C        1.007574    2.348347   -1.033894
H        0.923337    3.436355   -0.910358
H        2.066182    2.080631   -1.036608
H        0.557801    2.060910   -1.986611
C        0.931130    2.023885    1.382826
H        1.998027    1.796008    1.369274
H        0.806488    3.099732    1.563859
H        0.451773    1.467753    2.190738
C       -2.685093   -1.227066   -1.382912
H       -2.516854   -2.306172   -1.447490
H       -3.755276   -1.037395   -1.250056
H       -2.350585   -0.767240   -2.316730
C       -2.459197   -1.337572    1.520301
H       -3.538283   -1.156413    1.560735
H       -2.278649   -2.416059    1.482633
H       -1.993113   -0.938491    2.425120
Ni       0.432637   -0.466106   -0.188982
C        2.259665   -0.954137   -1.305911
C        2.673659   -0.722649   -0.026545
H        2.269294   -0.162867   -2.052127
H        2.093775   -1.962257   -1.672919
H        0.214718   -1.912269   -0.300525
H        3.008034    0.282190    0.229187
C        2.925541   -1.781193    1.009068
H        2.561319   -2.760246    0.687729
H        4.005401   -1.855892    1.195694
H        2.458804   -1.529411    1.969096

25
Ni-G-t_048, G=-897.818391 a.u.
C        1.825383    1.662826   -0.363412
H        2.478243    2.508660   -0.571903
C        2.350141    0.434408   -0.305845
H        3.406764    0.214594   -0.455650
N        1.503286   -0.727371   -0.027200
C        1.994340   -1.389465    1.215199
H        1.401879   -2.284478    1.411196
H        3.053641   -1.663156    1.102914
H        1.892277   -0.693677    2.050065
C        1.603144   -1.678475   -1.170881
H        1.010553   -2.569648   -0.958755
H        1.222173   -1.190715   -2.070025
H        2.653070   -1.962332   -1.334441
S        0.123760    1.992361   -0.120952
Ni      -0.415372   -0.209812    0.235397
C       -2.260333    0.093571    1.204537
C       -2.505769    0.196689   -0.144677
H       -2.043859    0.977627    1.797249
H       -2.486461   -0.819937    1.745362
H       -0.703987   -1.667252    0.451674
H       -2.458088    1.181046   -0.604681
C       -3.094769   -0.894140   -0.994830
H       -3.079236   -1.860065   -0.483109
H       -4.135997   -0.640911   -1.241764
H       -2.556557   -0.993689   -1.944154

29
Ni-G-t_049, G=-937.473201 a.u.
C       -1.949449    1.466122   -0.040485
H       -2.630300    2.311914   -0.011523
C       -2.372453    0.225242    0.184975
H       -3.420683    0.018887    0.402630
N       -1.505642   -0.944635    0.153074
C       -2.007795   -1.869022   -0.920979
H       -1.411523   -2.781328   -0.909703
H       -3.061835   -2.115842   -0.742128
H       -1.911294   -1.380715   -1.892362
C       -1.609880   -1.631345    1.484099
H       -1.013356   -2.543427    1.458145
H       -1.230429   -0.968554    2.263848
H       -2.656602   -1.881446    1.698861
S       -0.269502    1.784961   -0.526651
C        0.306110    2.884175    0.831267
H        0.277782    2.370671    1.793362
H        1.328175    3.182436    0.586508
H       -0.323639    3.776288    0.852458
Ni       0.405196   -0.479912   -0.229170
C        2.244699   -0.492381   -1.284080
C        2.557333   -0.086490   -0.009758
H        2.033347    0.232671   -2.067054
H        2.421966   -1.515139   -1.603529
H        0.681194   -1.903746   -0.087100
H        2.558672    0.983003    0.201009
C        3.149024   -0.960097    1.057237
H        3.108178   -2.018894    0.790200
H        4.200560   -0.676060    1.201757
H        2.650281   -0.817323    2.022625

21
Ni-G-t_050, G=-821.349069 a.u.
C       -1.241667    2.052796    0.269509
H       -1.498570    3.109115    0.418660
C       -2.299566    1.049422    0.282041
H       -3.334939    1.338792    0.438009
O       -0.043699    1.756507    0.093391
P       -1.698980   -0.501927    0.037814
C       -2.969295   -1.807737    0.021914
H       -3.963405   -1.394831    0.209471
H       -2.950349   -2.308831   -0.952977
H       -2.723344   -2.554330    0.785620
Ni       0.440329   -0.183597   -0.240056
C        2.354007    0.128856   -1.140006
C        2.610385    0.185486    0.205275
H        2.083340    1.030582   -1.687947
H        2.605336   -0.752236   -1.724297
H        0.657901   -1.601646   -0.478259
H        2.469808    1.143638    0.708819
C        3.212956   -0.915691    1.020443
H        3.282500   -1.853703    0.464005
H        4.224803   -0.613095    1.324562
H        2.651076   -1.084679    1.946511

17
Ni-G-t_051, G=-838.287029 a.u.
C       -1.929054    1.465479    0.291444
H       -2.494420    2.391170    0.454759
C       -2.637633    0.161782    0.280801
H       -3.715213    0.126522    0.436860
O       -0.709443    1.506056    0.116914
S       -1.773398   -1.210096    0.030911
Ni       0.234514   -0.260789   -0.240478
C        2.016624    0.458318   -1.133402
C        2.274616    0.542218    0.213283
H        1.570440    1.299816   -1.662763
H        2.443302   -0.337244   -1.738456
H        0.785367   -1.574561   -0.496575
H        1.951100    1.444055    0.737219
C        3.101098   -0.423933    1.000565
H        3.358217   -1.317215    0.426276
H        4.030947    0.079918    1.300715
H        2.599875   -0.720476    1.929327

17
Ni-G-t_052, G=-900.531269 a.u.
C       -2.605794    0.379931    0.343755
H       -3.664941    0.304286    0.530986
C       -1.792032    1.454975    0.322925
H       -2.244348    2.432334    0.527717
O       -0.506930    1.444462    0.079708
Cl      -1.792257   -1.182940    0.002092
Ni       0.271037   -0.255840   -0.267013
C        1.974155    0.545076   -1.090383
C        2.157483    0.498380    0.279641
H        1.555288    1.433551   -1.554529
H        2.441381   -0.186632   -1.742950
H        0.850605   -1.588733   -0.549040
H        1.823368    1.357701    0.858191
C        3.009538   -0.507109    1.000742
H        3.267770   -1.355759    0.361983
H        3.938210   -0.021116    1.332920
H        2.507331   -0.885346    1.897781

17
Ni-G-t_053, G=-540.154424 a.u.
C       -2.624403   -0.218198    0.315525
H       -3.606334   -0.634191    0.462451
C       -2.099809    1.013978    0.382196
H       -2.750630    1.853091    0.645438
O       -0.830187    1.274448    0.146063
F       -1.663331   -1.223584   -0.036605
Ni       0.095345   -0.328828   -0.279972
C        1.707027    0.639632   -1.072667
C        1.899248    0.551694    0.296927
H        1.219080    1.511808   -1.499049
H        2.233893   -0.021077   -1.754634
H        0.778397   -1.599233   -0.623195
H        1.500064    1.357648    0.910037
C        2.836493   -0.407099    0.974316
H        3.159395   -1.205790    0.301756
H        3.723511    0.141776    1.322179
H        2.373098   -0.860216    1.857409

21
Ni-G-t_054, G=-555.417614 a.u.
C        1.559188    1.700630   -0.230158
H        1.979815    2.702913   -0.350987
C        2.327885    0.614094   -0.426481
H        3.352818    0.542133   -0.764507
O        0.284089    1.612346    0.101070
O        1.613550   -0.618402   -0.332633
C        2.365237   -1.709959    0.217411
H        3.262194   -1.865423   -0.393098
H        2.654714   -1.495137    1.252003
H        1.725049   -2.589754    0.173631
Ni      -0.230300   -0.210874    0.168833
C       -1.962671    0.214937    1.194695
C       -2.230693    0.355689   -0.153359
H       -1.633347    1.069988    1.777758
H       -2.283099   -0.668270    1.739334
H       -0.597129   -1.653847    0.258273
H       -2.051417    1.331670   -0.600361
C       -2.986842   -0.637778   -0.989770
H       -3.085800   -1.602353   -0.485038
H       -3.992347   -0.245166   -1.199665
H       -2.496798   -0.799511   -1.956211

25
Ni-G-t_055, G=-861.487191 a.u.
C        0.865213    2.127936   -0.511459
H        0.969338    3.187312   -0.784919
C        1.975912    1.322695   -0.491169
H        2.967675    1.690423   -0.736654
O       -0.348182    1.750579   -0.227627
C        2.578491   -0.839795    1.458736
H        2.329094   -0.184614    2.297724
H        2.347035   -1.872487    1.738003
H        3.650855   -0.755013    1.248953
C        2.158316   -1.532659   -1.305891
H        1.641672   -1.321528   -2.246037
H        3.238369   -1.437618   -1.466119
H        1.929412   -2.558554   -1.000796
P        1.581035   -0.343466   -0.015007
Ni      -0.575947   -0.100104    0.265406
C       -2.518754    0.213358    1.158121
C       -2.730246    0.097811   -0.185237
H       -2.303088    1.182350    1.600510
H       -2.706229   -0.616032    1.834063
H       -0.632640   -1.540580    0.636403
H       -2.637162    0.996367   -0.793033
C       -3.239279   -1.135383   -0.875851
H       -3.247904   -1.999861   -0.206073
H       -4.262067   -0.962822   -1.239968
H       -2.625821   -1.380852   -1.750801

21
Ni-G-t_056, G=-878.422776 a.u.
C        2.248891    1.034690   -0.405959
H        3.252635    1.304537   -0.711159
C        1.304456    1.916866    0.025709
H        1.581231    2.972819    0.142264
O        0.068676    1.619989    0.314777
S        1.679561   -0.622737   -0.667774
C        2.405782   -1.581002    0.733518
H        2.161400   -1.107142    1.685379
H        1.988854   -2.590067    0.692737
H        3.489485   -1.621660    0.599850
Ni      -0.398483   -0.218689    0.082341
C       -2.121433   -0.048194    1.270914
C       -2.472714    0.338103    0.000363
H       -1.755042    0.684836    1.984127
H       -2.380394   -1.032262    1.650830
H       -0.700661   -1.664118   -0.081556
H       -2.323566    1.382814   -0.267565
C       -3.238567   -0.505431   -0.978356
H       -3.302591   -1.547376   -0.653483
H       -4.257523   -0.106771   -1.085982
H       -2.777172   -0.478647   -1.971974

21
Ni-G-t_057, G=-940.160557 a.u.
C       -2.304737   -1.192341   -0.310394
H       -3.088266   -1.914062   -0.491972
C       -2.474998    0.123897   -0.267510
H       -3.446883    0.583371   -0.413452
O       -1.427363    0.992197   -0.045074
C       -1.807072    2.405706    0.055548
H       -2.446656    2.537180    0.930667
H       -0.880921    2.961685    0.167466
H       -2.321363    2.695150   -0.863129
Cl      -0.709652   -1.888102   -0.066618
Ni       0.398533    0.271194    0.240810
C        2.161983   -0.322370    1.129318
C        2.396812   -0.383374   -0.233289
H        1.830398   -1.201419    1.679528
H        2.551730    0.499684    1.724028
H        0.936024    1.592422    0.419999
H        2.174222   -1.319010   -0.749421
C        3.170303    0.624954   -1.027297
H        3.352297    1.545634   -0.467704
H        4.139623    0.179862   -1.292649
H        2.670097    0.867386   -1.971199

21
Ni-G-t_058, G=-579.794142 a.u.
C        1.887308    1.642199   -0.310306
H        2.362825    2.596847   -0.474909
C        2.407399    0.423332   -0.329111
H        3.454428    0.221999   -0.521586
O        1.579640   -0.664986   -0.123666
C        2.242595   -1.951883    0.086090
H        2.779664   -1.927567    1.036623
H        1.451585   -2.697070    0.105545
H        2.920197   -2.134094   -0.750716
F        0.525554    1.741843   -0.053116
Ni      -0.295086   -0.184920    0.229796
C       -2.052830    0.356242    1.131345
C       -2.302840    0.370498   -0.229951
H       -1.732319    1.261264    1.646464
H       -2.410780   -0.457357    1.757045
H       -0.723237   -1.541524    0.421653
H       -2.096311    1.295480   -0.773414
C       -3.062131   -0.676430   -0.986768
H       -3.219198   -1.583692   -0.398529
H       -4.043534   -0.260866   -1.255194
H       -2.565021   -0.936090   -1.927700

29
Ni-G-t_059, G=-901.132349 a.u.
C        1.079621    2.083940   -0.475098
H        1.207530    3.133970   -0.724216
C        2.072106    1.190572   -0.438912
H        3.082978    1.507496   -0.680522
O       -0.226634    1.720084   -0.205124
C        2.660050   -0.953977    1.481960
H        2.388947   -0.309926    2.322668
H        2.457794   -1.993268    1.757897
H        3.728025   -0.840145    1.269493
C       -1.151277    2.829411   -0.061484
H       -0.888838    3.419298    0.820615
H       -1.124328    3.446730   -0.963142
H       -2.143067    2.398375    0.057933
C        2.276229   -1.594967   -1.342891
H        2.069383   -2.639646   -1.092163
H        1.766305   -1.351626   -2.278754
H        3.355241   -1.465208   -1.475832
P        1.655501   -0.514707    0.007486
Ni      -0.510545   -0.312480    0.260601
C       -2.481271   -0.331670    1.141227
C       -2.697632   -0.489270   -0.198884
H       -2.494485    0.651451    1.607890
H       -2.488941   -1.184516    1.814749
H       -0.405419   -1.729870    0.545789
H       -2.831087    0.402502   -0.814260
C       -2.965682   -1.794676   -0.888914
H       -2.797593   -2.649249   -0.228832
H       -4.012043   -1.812609   -1.222974
H       -2.347431   -1.910568   -1.786498

21
Ni-G-t_060, G=-878.397752 a.u.
C        2.100013    1.363888   -0.324107
H        2.839233    2.135009   -0.523808
C        2.472008    0.083745   -0.377557
H        3.456035   -0.306073   -0.611623
O        1.487113   -0.905675   -0.183886
C        2.002026   -2.198138    0.184351
H        2.447507   -2.155532    1.183788
H        1.160088   -2.885597    0.171901
H        2.755454   -2.504894   -0.549519
S        0.455771    1.859563    0.031738
Ni      -0.340025   -0.287774    0.206960
C       -2.116497    0.150176    1.164452
C       -2.330350    0.314713   -0.193346
H       -1.848538    0.997237    1.788903
H       -2.451026   -0.747893    1.674319
H       -0.787215   -1.713076    0.341253
H       -2.191342    1.306438   -0.617692
C       -3.026995   -0.681119   -1.078152
H       -3.112537   -1.660195   -0.599642
H       -4.036116   -0.311560   -1.311936
H       -2.501304   -0.803396   -2.031392

25
Ni-G-t_061, G=-918.052387 a.u.
C        2.322676    0.465683   -0.708957
H        3.222645    0.921118   -1.106870
C        2.290551   -0.828799   -0.394360
H        3.139685   -1.496336   -0.504776
O        1.147385   -1.423526    0.100772
C        1.268114   -2.849709    0.407857
H        2.089907   -2.989614    1.113511
H        0.323985   -3.143986    0.856208
H        1.444219   -3.398115   -0.520192
S        0.854005    1.460235   -0.596444
C        1.248631    2.569922    0.819769
H        2.119598    3.174784    0.559628
H        0.387426    3.229059    0.954528
H        1.436734    1.994208    1.727086
Ni      -0.503136   -0.332663    0.247818
C       -2.151252    0.671620    1.004560
C       -2.413435    0.503219   -0.342067
H       -1.701229    1.591315    1.372600
H       -2.628972    0.039235    1.747486
H       -1.233587   -1.498289    0.723039
H       -2.091838    1.286576   -1.028902
C       -3.323352   -0.535172   -0.924226
H       -3.601612   -1.299954   -0.195274
H       -4.236672   -0.033819   -1.274686
H       -2.877242   -1.017754   -1.800830

21
Ni-G-t_062, G=-1144.315898 a.u.
C        1.792457    1.881222   -0.145042
H        2.358447    2.812119   -0.191130
C        2.526638    0.650902   -0.145122
H        3.612901    0.670398   -0.198031
S        0.132562    2.015006   -0.081438
P        1.601063   -0.762146   -0.074908
C        2.613072   -2.277458   -0.055037
H        3.672205   -2.047347   -0.194210
H        2.466242   -2.790767    0.902698
H        2.269578   -2.949621   -0.849262
Ni      -0.485503   -0.286179    0.177403
C       -2.381323   -0.249836    1.229907
C       -2.713301    0.114585   -0.047831
H       -2.122804    0.504772    1.972006
H       -2.567329   -1.255782    1.594535
H       -0.658785   -1.734068    0.362599
H       -2.685023    1.173965   -0.305762
C       -3.269701   -0.804018   -1.090645
H       -3.245290   -1.850774   -0.777046
H       -4.312790   -0.521356   -1.290512
H       -2.737267   -0.698801   -2.043916

25
Ni-G-t_063, G=-1246.228490 a.u.
C        1.658356    2.050846   -0.359728
H        2.073062    3.036679   -0.535810
C        2.324979    0.902062   -0.316380
H        3.402906    0.935036   -0.473104
P        1.488620   -0.692156   -0.004759
C        2.339423   -1.407829    1.458093
H        1.928262   -2.402360    1.655289
H        3.415968   -1.493142    1.278957
H        2.166951   -0.779040    2.335761
C        1.951746   -1.767677   -1.420752
H        1.532880   -2.765486   -1.259784
H        1.540827   -1.361992   -2.349152
H        3.040032   -1.845632   -1.509956
Cl      -0.099144    2.132649   -0.120931
Ni      -0.639633   -0.199956    0.244446
C       -2.573823   -0.062044    1.193026
C       -2.852355    0.004779   -0.144176
H       -2.429819    0.842333    1.781668
H       -2.686293   -0.991734    1.744741
H       -0.708438   -1.635652    0.422274
H       -2.881781    0.988927   -0.615716
C       -3.311996   -1.141293   -0.995478
H       -3.237246   -2.098413   -0.472952
H       -4.361959   -0.977010   -1.273728
H       -2.747463   -1.199510   -1.933393

25
Ni-G-t_064, G=-1184.465771 a.u.
C        1.100546    2.243798    0.045977
H        1.318939    3.312442    0.056122
C        2.104015    1.352292   -0.118471
H        3.140493    1.659377   -0.247176
P        1.609006   -0.374787   -0.104682
C        2.604070   -1.203894    1.211442
H        2.407853   -2.280271    1.203368
H        3.674966   -1.029116    1.059436
H        2.313782   -0.802119    2.186199
C        2.259327   -1.132172   -1.657977
H        2.069281   -2.209568   -1.655082
H        1.746135   -0.688299   -2.515573
H        3.335949   -0.954288   -1.756915
S       -0.591186    1.844985    0.255534
Ni      -0.541843   -0.438737    0.159391
C       -2.297669   -1.599681    0.583826
C       -2.707732   -0.318163    0.301250
H       -2.105775   -1.916425    1.605402
H       -2.400491   -2.393853   -0.149866
H       -0.221658   -1.893696    0.070650
H       -2.823132    0.380608    1.127459
C       -3.314377    0.092310   -1.017007
H       -3.071744   -0.623706   -1.809782
H       -4.409035    0.135197   -0.924625
H       -2.969146    1.083451   -1.325119

29
Ni-G-t_065, G=-1224.119223 a.u.
C       -1.411971    2.094038   -0.060104
H       -1.721774    3.136930   -0.043923
C       -2.262340    1.081165    0.135172
H       -3.318887    1.285634    0.307727
P       -1.649344   -0.639426    0.112779
C       -2.636750   -1.507659   -1.171904
H       -2.370134   -2.568500   -1.170394
H       -3.708383   -1.405488   -0.972471
H       -2.412594   -1.093124   -2.158495
C       -2.190892   -1.368268    1.710834
H       -1.914813   -2.426661    1.730590
H       -1.692441   -0.862317    2.542065
H       -3.275289   -1.276803    1.831298
S        0.301993    1.826261   -0.504430
C        1.163744    2.795695    0.797520
H        2.228125    2.781845    0.553531
H        0.809167    3.828224    0.759706
H        0.993031    2.365783    1.785460
Ni       0.501593   -0.502718   -0.248853
C        2.353718   -1.040301   -1.268296
C        2.744176   -0.604423   -0.034084
H        2.309278   -0.358673   -2.115347
H        2.259339   -2.099821   -1.487245
H        0.315139   -1.952712   -0.121463
H        3.001810    0.448757    0.080318
C        3.056396   -1.488755    1.138081
H        2.758403   -2.524913    0.958219
H        4.137789   -1.465541    1.329645
H        2.569426   -1.134257    2.054550

17
Ni-G-t_066, G=-1223.518479 a.u.
C        2.615758   -0.408857   -0.239283
H        3.619226   -0.811890   -0.374248
C        2.495221    0.919849   -0.301033
H        3.270695    1.652772   -0.471784
S        1.367247   -1.608709    0.029648
Cl       0.894209    1.661158   -0.089159
Ni      -0.418240   -0.345718    0.242109
C       -2.110108    0.549377    1.108409
C       -2.301102    0.560398   -0.254950
H       -1.687816    1.408434    1.624185
H       -2.572924   -0.209081    1.733597
H       -1.034250   -1.636072    0.442325
H       -1.983433    1.442699   -0.811655
C       -3.165056   -0.407970   -1.016158
H       -3.439395   -1.271840   -0.404575
H       -4.086374    0.097657   -1.338618
H       -2.660780   -0.769679   -1.918855

21
Ni-G-t_067, G=-1201.399894 a.u.
C        2.429470    0.235198   -0.741717
C        2.399559   -1.046393   -0.331290
S        0.959321    1.225952   -0.646423
S        1.042260   -1.902973    0.372065
C        1.344111    2.319265    0.783926
H        2.215667    2.931856    0.542058
H        0.484091    2.974203    0.948179
H        1.537239    1.718089    1.674127
H        3.300839    0.696193   -1.196147
H        3.304674   -1.645545   -0.439141
Ni      -0.538955   -0.375773    0.279192
C       -2.124217    0.875583    0.905617
C       -2.345311    0.577567   -0.418857
H       -1.624235    1.796317    1.195970
H       -2.640440    0.339244    1.696167
H       -1.303855   -1.480812    0.854882
H       -1.966058    1.267693   -1.172047
C       -3.300824   -0.469286   -0.921730
H       -3.636322   -1.129372   -0.117488
H       -4.180157    0.019201   -1.365947
H       -2.842719   -1.084674   -1.703972

21
Ni-G-t_068, G=-1263.153274 a.u.
C        2.526344    0.400837   -0.398752
H        3.585497    0.235707   -0.581942
C        2.084602    1.634596   -0.178018
H        2.701476    2.525167   -0.160445
S        1.467023   -1.022036   -0.570618
C        2.139987   -2.151469    0.719045
H        1.541120   -3.062611    0.664105
H        3.177988   -2.378896    0.467934
H        2.063603   -1.701810    1.708986
Cl       0.384759    1.993631    0.119045
Ni      -0.529705   -0.263440    0.131065
C       -2.303842    0.053733    1.220553
C       -2.655854    0.287938   -0.088721
H       -1.993989    0.869680    1.871105
H       -2.555004   -0.885891    1.705901
H       -0.903184   -1.656960    0.151481
H       -2.550336    1.303994   -0.474515
C       -3.375850   -0.675088   -0.982635
H       -3.435898   -1.676963   -0.550484
H       -4.396820   -0.301390   -1.142884
H       -2.908312   -0.736142   -1.971770

23
Ni-G-t_069, G=-1078.508610 a.u.
C        1.442795   -0.759415   -0.025599
C        1.729455    0.595917    0.050289
C        3.046022    1.024047    0.183542
C        4.055849    0.059400    0.237500
C        3.750715   -1.301796    0.159508
C        2.426163   -1.728643    0.025371
H        3.275179    2.082670    0.243093
H        5.086881    0.380683    0.341032
H        4.543658   -2.040916    0.201944
H        2.159158   -2.778036   -0.038671
F        0.114528   -1.147695   -0.160134
Cl       0.398793    1.770496   -0.022721
Ni      -1.381230    0.333440   -0.261479
C       -2.906887   -0.785057   -1.042616
C       -2.998156   -0.931153    0.331712
H       -2.332608   -1.493810   -1.638688
H       -3.595475   -0.140851   -1.583599
H       -2.296210    1.435883   -0.331256
H       -2.417700   -1.732263    0.795375
C       -4.003502   -0.256193    1.213535
H       -4.536172    0.547265    0.699213
H       -4.735766   -1.009364    1.536956
H       -3.541491    0.140602    2.124038

25
Ni-G-t_070, G=-1055.183978 a.u.
C       -3.816764    1.202992    0.190646
C       -4.451362   -0.063688    0.195719
C       -3.855777   -1.304508    0.119129
C       -2.478462    1.529409    0.108660
C       -2.476068   -1.592674    0.018030
C       -1.313434    0.705045    0.002240
C       -1.423468   -0.717544   -0.029001
H       -4.488670    2.054698    0.262198
H       -5.535395   -0.048983    0.269343
H       -4.510566   -2.170807    0.137768
H       -2.251984    2.592049    0.124923
H       -2.194087   -2.641601   -0.030571
F       -0.205704   -1.372392   -0.129742
S        0.210836    1.476577   -0.085479
Ni       1.599162   -0.406735   -0.259329
C        3.368773    0.290621   -1.040135
C        3.429493    0.517594    0.327763
H        3.006558    1.064224   -1.714323
H        3.920741   -0.528371   -1.491840
H        2.317115   -1.677162   -0.347518
H        3.063833    1.473402    0.703459
C        4.204529   -0.314245    1.304068
H        4.525951   -1.266015    0.874498
H        5.094992    0.252823    1.610512
H        3.628183   -0.507401    2.215365

23
Ni-G-t_071, G=-1016.766006 a.u.
C        1.427612   -0.737342   -0.019723
C        1.629244    0.638677    0.037187
C        2.971482    1.045258    0.165313
C        4.004713    0.111282    0.229069
C        3.738898   -1.260405    0.167216
C        2.418544   -1.698646    0.039499
H        3.188580    2.108113    0.214150
H        5.029320    0.458777    0.327898
H        4.546012   -1.984532    0.216397
H        2.159365   -2.751101   -0.013728
F        0.105250   -1.179093   -0.149422
S        0.291626    1.804518   -0.040119
Ni      -1.324607    0.354931   -0.240718
C       -2.816170   -0.858323   -1.046337
C       -2.899712   -0.951536    0.325447
H       -2.227267   -1.571023   -1.619947
H       -3.493143   -0.222806   -1.610654
H       -2.171464    1.517862   -0.311662
H       -2.325340   -1.737127    0.819263
C       -3.919510   -0.251141    1.181445
H       -4.440825    0.533951    0.626806
H       -4.663831   -0.977313    1.537694
H       -3.456299    0.199751    2.065884

27
Ni-G-t_072, G=-1056.408790 a.u.
C        1.406503   -0.932594    0.107827
C        1.691342    0.400614   -0.167748
C        3.037811    0.786698   -0.204481
C        4.036394   -0.151423    0.059696
C        3.704860   -1.479869    0.341567
C        2.368606   -1.889965    0.364140
H        3.297280    1.813243   -0.444957
H        5.077079    0.154340    0.033548
H        4.486188   -2.207064    0.537077
H        2.081418   -2.915369    0.570087
F        0.069286   -1.327115    0.116829
S        0.367165    1.558936   -0.538819
C        0.267440    2.557674    1.009383
H        1.193117    3.127086    1.110398
H       -0.573151    3.242533    0.877900
H        0.109052    1.920295    1.879750
Ni      -1.359581    0.125108   -0.383509
C       -2.909498   -1.159177   -0.960345
C       -3.021382   -1.040691    0.404983
H       -2.315316   -1.957656   -1.403037
H       -3.569466   -0.612943   -1.629326
H       -2.228971    1.226873   -0.700013
H       -2.452029   -1.737097    1.024391
C       -4.025051   -0.189503    1.124211
H       -4.537809    0.502447    0.451492
H       -4.775125   -0.847152    1.584617
H       -3.564374    0.377912    1.940569

29
Ni-G-t_073, G=-1111.987107 a.u.
C        4.446296   -0.150587    0.133009
C        3.846955   -1.369855   -0.014449
C        2.451735   -1.658710   -0.002852
C        3.791774    1.098338    0.339794
C        1.376245   -0.816616    0.028506
C        2.464419    1.425367    0.295328
C        1.275136    0.636656    0.012887
H        5.532458   -0.125808    0.133818
H        4.491856   -2.237023   -0.124403
H        2.209061   -2.717077   -0.043921
H        4.456153    1.929509    0.564535
H        2.255580    2.465321    0.513828
N        0.104877    1.218314   -0.201744
C        0.065899    2.687499   -0.330529
H        0.876032    3.054453   -0.969764
H       -0.879590    2.974832   -0.781778
H        0.135873    3.173316    0.651482
Cl      -0.188146   -1.663150    0.018753
Ni      -1.560932    0.250822   -0.260721
C       -3.317892   -0.630069   -0.989245
C       -3.414495   -0.704287    0.381076
H       -2.915137   -1.458401   -1.569191
H       -3.853144    0.133302   -1.547283
H       -2.291226    1.479826   -0.367233
H       -3.028376   -1.597306    0.875555
C       -4.230269    0.209793    1.247866
H       -4.586748    1.086378    0.701245
H       -5.100545   -0.346786    1.621917
H       -3.666632    0.542608    2.126421

29
Ni-G-t_074, G=-751.633507 a.u.
C        4.269792   -0.531929    0.203344
C        3.538522   -1.685458    0.126885
C        2.123248   -1.803570    0.016850
C        3.779492    0.808354    0.189809
C        1.188948   -0.821699   -0.036923
C        2.504400    1.302272    0.102082
C        1.228900    0.626178   -0.006580
H        5.348089   -0.636635    0.283333
H        4.080226   -2.626349    0.150888
H        1.718807   -2.811420   -0.032280
H        4.552357    1.570068    0.261003
H        2.436131    2.382957    0.114722
N        0.074149    1.270270   -0.080356
C        0.065629    2.739908   -0.049409
H        0.620583    3.157535   -0.898636
H       -0.961825    3.087523   -0.109537
H        0.504086    3.119396    0.881806
F       -0.110040   -1.299776   -0.146093
Ni      -1.519988    0.232170   -0.245128
C       -3.108928   -0.857252   -1.028988
C       -3.201376   -0.975868    0.338758
H       -2.567685   -1.596189   -1.618240
H       -3.753488   -0.177425   -1.579816
H       -2.359237    1.389697   -0.317814
H       -2.665167   -1.799128    0.816308
C       -4.164922   -0.230924    1.215899
H       -4.657974    0.586481    0.683915
H       -4.934609   -0.931785    1.566981
H       -3.671543    0.170545    2.107930

37
Ni-G-t_075, G=-786.301400 a.u.
C        3.561301   -1.362536   -0.575122
C        2.190331   -1.574480   -0.223372
C        1.204795   -0.685555    0.103555
C        4.302936   -0.224369   -0.441447
C        1.308397    0.776873    0.123547
C        3.849590    1.027875    0.072743
C        2.577086    1.451649    0.328715
H        4.079312   -2.248328   -0.933354
H        1.904193   -2.619753   -0.246276
H        5.355759   -0.281244   -0.703714
H        4.630526    1.761205    0.261325
C        0.186533    2.913374    0.062966
H        0.881362    3.323571   -0.679844
H       -0.813397    3.278173   -0.154005
H        0.478581    3.281921    1.055212
H        2.491275    2.468113    0.696748
C       -0.464407   -2.516627   -0.034828
H       -0.274660   -2.593278   -1.107214
H        0.112204   -3.284722    0.495006
H       -1.520754   -2.711591    0.157229
C       -0.324614   -1.097493    1.928250
H       -0.124253   -0.089263    2.292131
H       -1.355058   -1.363540    2.172684
H        0.354922   -1.805311    2.418217
N        0.175823    1.445414    0.026656
N       -0.144688   -1.150547    0.438654
Ni      -1.378435    0.395787   -0.305285
C       -2.898842   -0.598321   -1.375444
C       -3.346238   -0.504583   -0.080351
H       -2.391943   -1.490652   -1.733200
H       -3.243089    0.094920   -2.137213
H       -2.060852    1.588858   -0.769544
H       -3.138782   -1.333990    0.597109
C       -4.340058    0.501082    0.428058
H       -4.519234    1.300160   -0.295001
H       -5.291615   -0.011310    0.626182
H       -4.017116    0.948629    1.374712

27
Ni-G-t_076, G=-688.343406 a.u.
C        3.594406   -1.373728    0.166348
C        2.332965   -1.865539    0.045504
C        1.231290   -0.940883   -0.024272
C        1.513614    0.545175    0.034010
C        2.889368    0.987042    0.162904
C        3.872725    0.055368    0.224852
H        4.436677   -2.057301    0.222132
H        2.115389   -2.927016    0.000575
H        3.128140    2.042303    0.206411
H        4.907515    0.369073    0.320108
O        0.037515   -1.296367   -0.130956
N        0.433138    1.271108   -0.043652
C        0.444592    2.728784   -0.009947
H        0.007476    3.092030   -0.945698
H       -0.215442    3.052969    0.800477
H        1.437712    3.158088    0.126394
Ni      -1.197367    0.261906   -0.245233
C       -2.856670   -0.740221   -1.072730
C       -2.958167   -0.946059    0.280188
H       -2.306542   -1.440935   -1.698724
H       -3.486614   -0.014375   -1.579220
H       -2.008299    1.464652   -0.330974
H       -2.419227   -1.793399    0.707089
C       -3.893140   -0.222276    1.200147
H       -4.369196    0.634048    0.716257
H       -4.676384   -0.922023    1.523594
H       -3.382920    0.115713    2.109292

29
Ni-G-t_077, G=-727.264838 a.u.
C        3.375997   -1.754716    0.110545
C        1.989146   -1.836235   -0.004166
C        1.001465   -0.833011   -0.062400
C        4.192783   -0.632386    0.203669
C        1.225033    0.630841   -0.003585
C        3.773329    0.702924    0.201885
C        2.500051    1.249164    0.113274
H        3.888366   -2.715370    0.129017
H        1.562629   -2.834686   -0.063462
H        5.262454   -0.806963    0.285847
H        4.571690    1.439293    0.283297
O       -0.228458   -1.196872   -0.177931
N        0.083237    1.326672   -0.073652
H        2.479242    2.333076    0.137283
C        0.120977    2.782661   -0.029494
H        0.567780    3.148734    0.907134
H        0.703257    3.199510   -0.864965
H       -0.895767    3.162530   -0.096888
Ni      -1.469010    0.264472   -0.239421
C       -3.019815   -0.871835   -1.042205
C       -3.070240   -1.011950    0.325517
H       -2.446910   -1.569004   -1.647677
H       -3.703457   -0.209459   -1.565046
H       -2.359890    1.435637   -0.291953
H       -2.486984   -1.815271    0.773528
C       -4.058025   -0.325996    1.228186
H       -4.577561    0.487562    0.714734
H       -4.804862   -1.053837    1.577041
H       -3.566915    0.084535    2.117554

33
Ni-G-t_078, G=-766.893966 a.u.
C        3.585647   -1.468689    0.394687
C        2.190215   -1.644101    0.181214
C        1.193971   -0.728577   -0.038790
C        4.316966   -0.312746    0.358628
C        1.265005    0.734089   -0.066086
C        3.818205    0.991079    0.099324
C        2.531590    1.427929   -0.081295
H        4.129136   -2.388884    0.591013
H        1.880383   -2.681444    0.215539
H        5.387383   -0.395172    0.523476
H        4.574436    1.770693    0.043323
O       -0.105448   -1.159698   -0.239434
N        0.115061    1.390682   -0.118608
H        2.446022    2.491144   -0.265914
C        0.120683    2.860947   -0.119770
H       -0.902020    3.217982   -0.042845
H        0.690705    3.256884    0.729177
H        0.551482    3.255300   -1.049209
C       -0.375529   -2.568574   -0.417879
H       -0.204357   -3.110944    0.515654
H       -1.423552   -2.639722   -0.698425
H        0.247333   -2.967404   -1.222053
Ni      -1.485667    0.377526   -0.228786
C       -3.237681   -0.518803   -0.937139
C       -3.238629   -0.688332    0.428144
H       -2.848986   -1.282234   -1.608455
H       -3.839938    0.255008   -1.404606
H       -2.270720    1.578931   -0.239382
H       -2.786486   -1.591938    0.840558
C       -4.041149    0.124713    1.403626
H       -4.472513    1.014364    0.938515
H       -4.859488   -0.496542    1.792673
H       -3.437729    0.432453    2.264711

37
Ni-G-t_079, G=-1072.929810 a.u.
C       -3.713451    1.067646   -0.859990
C       -2.382275    1.408077   -0.452973
C       -1.367170    0.615063    0.005718
C       -4.381181   -0.096450   -0.612272
C       -1.368200   -0.841124    0.171765
C       -3.885529   -1.230112    0.107609
C       -2.608479   -1.546766    0.467935
H       -4.264399    1.861145   -1.358575
H       -2.156973    2.466949   -0.553941
H       -5.418234   -0.154632   -0.932055
H       -4.641094   -1.961677    0.386250
C       -0.176530   -2.915454    0.430645
H       -0.824584   -3.458732   -0.267868
H        0.840519   -3.277456    0.316312
H       -0.505375   -3.132386    1.455202
H       -2.493461   -2.480404    1.007282
C        0.363216    3.020702   -0.262846
H        0.254074    3.008186   -1.351261
H       -0.403072    3.670385    0.172710
H        1.342269    3.448778   -0.022925
C        0.238751    1.554786    2.243246
H        0.104644    0.589273    2.738659
H        1.188170    1.983850    2.579512
H       -0.577485    2.225508    2.529152
N       -0.203554   -1.467250    0.161722
P        0.298182    1.308640    0.411547
Ni       1.437677   -0.559333   -0.337880
C        3.022822    0.066370   -1.607775
C        3.453446    0.289258   -0.322781
H        2.537325    0.855168   -2.178573
H        3.358526   -0.798064   -2.170609
H        1.944726   -1.851286   -0.823527
H        3.296938    1.276833    0.108990
C        4.356022   -0.628091    0.450230
H        4.455517   -1.603056   -0.033517
H        5.352461   -0.171511    0.527431
H        3.998046   -0.777832    1.475655

27
Ni-G-t_080, G=-1011.303177 a.u.
C        1.482012   -0.892927    0.081261
C        1.538862    0.600653    0.046366
C        2.846791    1.234200    0.016983
C        3.970292    0.472689   -0.002403
C        3.903522   -0.970252    0.019746
C        2.706431   -1.627426    0.048659
H        2.922481    2.312360   -0.035425
H        4.944838    0.948348   -0.050350
H        4.830502   -1.535671    0.008808
H        2.658337   -2.710954    0.063187
N        0.392670    1.238695    0.037933
C        0.331816    2.698951    0.135935
H        1.209404    3.130343    0.620064
H        0.213872    3.121068   -0.869313
H       -0.561162    2.960596    0.706037
S        0.002629   -1.666737    0.218604
Ni      -1.246917    0.267211   -0.207835
C       -2.965125   -0.511423   -1.213395
C       -3.195897   -0.732254    0.121262
H       -2.482748   -1.270104   -1.827711
H       -3.449310    0.305234   -1.739677
H       -1.895002    1.508547   -0.637972
H       -2.865858   -1.676560    0.554214
C       -4.046451    0.131138    1.002221
H       -4.323376    1.070462    0.517047
H       -4.964652   -0.418216    1.253280
H       -3.547905    0.349482    1.954200

29
Ni-G-t_081, G=-1050.224854 a.u.
C        4.420584   -0.234325    0.224703
C        3.766076   -1.440935    0.063894
C        2.387173   -1.692824   -0.020965
C        3.808109    1.025991    0.329034
C        1.272987   -0.850414   -0.026386
C        2.478054    1.385359    0.230905
C        1.285009    0.623357   -0.011961
H        5.504990   -0.258669    0.297052
H        4.394030   -2.328666    0.015982
H        2.127911   -2.745776   -0.102006
H        4.486322    1.858004    0.512186
H        2.308945    2.446061    0.368941
N        0.112524    1.237109   -0.200447
C        0.100748    2.700186   -0.304876
H        0.863754    3.059902   -1.008519
H       -0.875051    3.016266   -0.661354
H        0.278473    3.180461    0.669166
S       -0.279108   -1.613520   -0.100468
Ni      -1.538358    0.270922   -0.236767
C       -3.308603   -0.571180   -0.987435
C       -3.329123   -0.752356    0.376844
H       -2.928541   -1.347002   -1.646345
H       -3.868304    0.233660   -1.453488
H       -2.298193    1.543801   -0.274815
H       -2.934193   -1.683897    0.777949
C       -4.108566    0.091383    1.347321
H       -4.466228    1.014496    0.883677
H       -4.974284   -0.478953    1.714293
H       -3.502237    0.355604    2.220891

33
Ni-G-t_082, G=-1089.873086 a.u.
C       -4.260779   -0.025971   -0.879928
C       -3.563135   -1.162979   -1.170448
C       -2.252600   -1.515249   -0.718554
C       -3.821924    1.060019   -0.059161
C       -1.288830   -0.754240   -0.113623
C       -2.574474    1.355289    0.409014
C       -1.302644    0.677979    0.187309
H       -5.278180    0.044358   -1.255445
H       -4.068942   -1.923937   -1.758597
H       -1.974297   -2.549175   -0.908812
H       -4.599146    1.769792    0.215518
H       -2.509449    2.249885    1.018590
N       -0.153085    1.307827    0.344656
C       -0.178359    2.751264    0.643071
H       -0.498518    2.932815    1.677710
H        0.823299    3.153443    0.525713
H       -0.854724    3.286324   -0.033145
S        0.263113   -1.600662    0.253798
C        0.119012   -1.828825    2.076471
H        1.053890   -2.287167    2.407884
H       -0.022528   -0.870326    2.578742
H       -0.710672   -2.506207    2.286104
Ni       1.533987    0.383482    0.147905
C        3.482108   -0.363383    0.479474
C        3.262712   -0.489985   -0.871251
H        3.294918   -1.196180    1.154200
H        4.076820    0.453836    0.876647
H        2.219621    1.662184    0.119867
H        2.839692   -1.426110   -1.236681
C        3.774666    0.447498   -1.924480
H        4.178754    1.367457   -1.495071
H        4.571758   -0.057793   -2.487399
H        2.993318    0.706600   -2.647869

27
Ni-G-t_083, G=-1073.531913 a.u.
C        1.593812   -0.818964    0.079357
C        1.488121    0.591632    0.010826
C        2.746992    1.258518   -0.002987
C        3.950395    0.564659    0.072108
C        3.988278   -0.829313    0.157240
C        2.779841   -1.529037    0.157921
H        2.769669    2.338596   -0.077628
H        4.879464    1.129290    0.059094
H        4.930227   -1.365032    0.214664
H        2.757347   -2.612948    0.213687
N        0.271067    1.224380   -0.010322
C        0.313038    2.683399   -0.003155
H        0.754455    3.099876   -0.923419
H       -0.697945    3.075982    0.091712
H        0.903022    3.060478    0.846225
Cl       0.059137   -1.729243    0.065831
Ni      -1.299434    0.246553   -0.258062
C       -2.957879   -0.739989   -1.030637
C       -3.115860   -0.653245    0.338480
H       -2.530759   -1.626672   -1.492336
H       -3.476711   -0.057456   -1.697548
H       -1.966232    1.466790   -0.629957
H       -2.762688   -1.483108    0.951560
C       -4.009311    0.332837    1.042056
H       -4.312960    1.147124    0.378227
H       -4.914386   -0.179574    1.398687
H       -3.515720    0.766640    1.918654

35
Ni-G-t_084, G=-747.832833 a.u.
C       -2.865596   -0.969123    0.194722
C       -1.569153   -0.496145    0.041033
C       -1.265607    0.889281    0.008031
C       -2.366122    1.777798    0.149564
C       -3.662751    1.295135    0.307042
C       -3.933022   -0.075179    0.331736
H       -3.057847   -2.039401    0.209776
H       -2.196957    2.848530    0.137442
H       -4.478762    2.006762    0.413589
H       -4.946306   -0.444439    0.455466
C        0.315277    2.666206   -0.224879
H        1.378944    2.843781   -0.410357
H       -0.236794    3.164817   -1.039936
H        0.055701    3.198371    0.707670
C       -0.284934   -2.306595    1.060084
H        0.598554   -2.934144    0.935423
H       -0.177505   -1.702262    1.962982
H       -1.175723   -2.940147    1.160347
N        0.041631    1.247982   -0.161225
N       -0.412229   -1.400171   -0.115350
C       -0.544013   -2.204251   -1.363589
H        0.337895   -2.836044   -1.480045
H       -1.445388   -2.829720   -1.325971
H       -0.619193   -1.524854   -2.214916
Ni       1.225454   -0.265871   -0.254225
C        2.948005    0.667820   -0.967187
C        2.978533    0.745783    0.408157
H        2.531733    1.471339   -1.567228
H        3.538238   -0.075588   -1.493871
H        2.022331   -1.526584   -0.349098
H        2.539880    1.617611    0.887843
C        3.826284   -0.122110    1.297723
H        4.219798   -0.989348    0.761755
H        4.670970    0.467682    1.683175
H        3.260497   -0.478353    2.165660

29
Ni-G-t_085, G=-727.264838 a.u.
C        3.375997   -1.754716    0.110545
C        1.989146   -1.836235   -0.004166
C        1.001465   -0.833011   -0.062400
C        4.192783   -0.632386    0.203669
C        1.225033    0.630841   -0.003585
C        3.773329    0.702924    0.201885
C        2.500051    1.249164    0.113274
H        3.888366   -2.715370    0.129017
H        1.562629   -2.834686   -0.063461
H        5.262454   -0.806963    0.285847
H        4.571690    1.439293    0.283297
O       -0.228458   -1.196872   -0.177931
N        0.083237    1.326672   -0.073652
C        0.120978    2.782661   -0.029494
H        0.703258    3.199510   -0.864965
H       -0.895767    3.162530   -0.096889
H        0.567780    3.148734    0.907133
H        2.479241    2.333076    0.137283
Ni      -1.469009    0.264472   -0.239421
C       -3.019816   -0.871835   -1.042205
C       -3.070241   -1.011950    0.325517
H       -2.446910   -1.569005   -1.647677
H       -3.703457   -0.209459   -1.565047
H       -2.359890    1.435637   -0.291953
H       -2.486985   -1.815271    0.773528
C       -4.058026   -0.325996    1.228186
H       -4.577561    0.487562    0.714733
H       -4.804862   -1.053836    1.577041
H       -3.566916    0.084536    2.117554

31
Ni-G-t_086, G=-728.424742 a.u.
C        2.511755   -1.554226    0.147922
C        1.401246   -0.736630    0.028439
C        1.474510    0.680529    0.003496
C        2.773534    1.231524    0.099776
C        3.900047    0.414710    0.219042
C        3.785365   -0.972309    0.245187
H        2.412300   -2.633968    0.165038
H        2.897647    2.307782    0.081559
H        4.880742    0.878555    0.291388
H        4.662035   -1.605812    0.336799
C        0.422926    2.840933   -0.125462
H       -0.567270    3.288259   -0.196687
H        0.906010    3.225050    0.788110
H        1.019701    3.194529   -0.982590
C       -0.107663   -2.624373   -0.099358
H       -1.177897   -2.799405   -0.205829
H        0.423164   -3.072040   -0.946666
H        0.245819   -3.072372    0.835946
N        0.304946    1.392303   -0.102584
O        0.084986   -1.213077   -0.081465
Ni      -1.232453    0.374487   -0.247964
C       -2.861455   -0.643203   -0.991455
C       -2.955126   -0.625864    0.389567
H       -2.422924   -1.485302   -1.521857
H       -3.449881    0.038863   -1.598387
H       -1.985273    1.590532   -0.417297
H       -2.537198   -1.463124    0.949585
C       -3.882898    0.261572    1.177690
H       -4.264933    1.085633    0.568982
H       -4.738765   -0.326070    1.540612
H       -3.382570    0.685768    2.055044

35
Ni-G-t_087, G=-1034.472504 a.u.
C        3.060395    0.637341    0.260693
C        1.715866    0.309403    0.076285
C        1.266519   -1.048356   -0.004314
C        2.281016   -2.042916    0.118452
C        3.613978   -1.693890    0.304412
C        4.029358   -0.358328    0.378547
H        3.356134    1.684398    0.313545
H        2.018882   -3.093330    0.073628
H        4.351934   -2.488547    0.395937
H        5.074754   -0.104812    0.525065
C       -0.410593   -2.709885   -0.333830
H       -1.472819   -2.822678   -0.563877
H        0.143298   -3.198992   -1.152777
H       -0.212412   -3.296941    0.580603
C        0.423646    2.652783    1.323470
H       -0.364359    3.404402    1.218196
H        0.254898    2.094425    2.248299
H        1.396457    3.152917    1.383920
N       -0.065899   -1.307578   -0.194908
C        0.738745    2.568879   -1.553727
H       -0.049677    3.318881   -1.668138
H        1.704215    3.071341   -1.429368
H        0.772555    1.954824   -2.457819
P        0.365797    1.488027   -0.105637
Ni      -1.337371    0.170222   -0.263565
C       -3.164016   -0.752528   -0.949951
C       -3.141685   -0.901266    0.409312
H       -2.755224   -1.512579   -1.609817
H       -3.746780    0.035607   -1.416827
H       -2.086850    1.465079   -0.320361
H       -2.677158   -1.789986    0.831042
C       -3.906948   -0.044996    1.379974
H       -4.322045    0.842838    0.895755
H       -4.732424   -0.627121    1.814690
H       -3.270330    0.279266    2.211110

29
Ni-G-t_088, G=-1050.224854 a.u.
C        3.808108    1.025992    0.329042
C        4.420585   -0.234323    0.224714
C        3.766077   -1.440934    0.063900
C        2.478054    1.385361    0.230905
C        2.387175   -1.692821   -0.020968
C        1.285009    0.623359   -0.011969
C        1.272989   -0.850412   -0.026395
H        4.486320    1.858005    0.512200
H        5.504989   -0.258667    0.297070
H        4.394031   -2.328664    0.015992
H        2.308946    2.446061    0.368945
H        2.127914   -2.745773   -0.102009
S       -0.279104   -1.613520   -0.100470
N        0.112524    1.237109   -0.200460
C        0.100745    2.700187   -0.304895
H        0.863758    3.059902   -1.008531
H       -0.875049    3.016267   -0.661384
H        0.278461    3.180465    0.669147
Ni      -1.538359    0.270920   -0.236759
C       -3.308586   -0.571209   -0.987428
C       -3.329123   -0.752351    0.376856
H       -2.928520   -1.347046   -1.646318
H       -3.868280    0.233624   -1.453503
H       -2.298200    1.543794   -0.274797
H       -2.934198   -1.683884    0.777986
C       -4.108584    0.091402    1.347305
H       -4.466235    1.014510    0.883643
H       -4.974310   -0.478929    1.714266
H       -3.502272    0.355632    2.220884

31
Ni-G-t_089, G=-1051.411255 a.u.
C        1.539041   -0.668946    0.286753
C        1.480407    0.711402   -0.063946
C        2.718683    1.410890    0.017162
C        3.888404    0.772945    0.415412
C        3.910055   -0.583339    0.758297
C        2.714877   -1.298119    0.693229
H        2.755374    2.466109   -0.223914
H        4.806359    1.354464    0.467132
H        4.828206   -1.066593    1.077030
H        2.685693   -2.351319    0.962144
N        0.295722    1.280284   -0.455345
C        0.364105    2.678560   -0.867329
H        1.112508    2.828490   -1.661429
H       -0.602793    2.992348   -1.255325
H        0.631067    3.350698   -0.034428
S        0.015720   -1.589705    0.184295
C        0.128801   -2.286429   -1.516780
H        0.960962   -2.992509   -1.556958
H       -0.805141   -2.814236   -1.729263
H        0.277499   -1.480948   -2.238282
Ni      -1.312234    0.345778   -0.213676
C       -3.133821   -0.612138   -0.584554
C       -3.047891   -0.389937    0.774108
H       -2.847187   -1.569556   -1.012738
H       -3.723080    0.040070   -1.222383
H       -2.020468    1.590179   -0.475292
H       -2.636346   -1.182689    1.397800
C       -3.757005    0.710124    1.516201
H       -4.144464    1.472591    0.835153
H       -4.598434    0.285903    2.083320
H       -3.092712    1.198425    2.237740

31
Ni-G-t_090, G=-1113.195271 a.u.
C        1.553238   -0.949573    0.027254
C        1.588569    0.444908    0.033668
C        2.847110    1.051691    0.148273
C        4.006559    0.285887    0.251615
C        3.934000   -1.107961    0.242125
C        2.695927   -1.737413    0.128769
H        2.927707    2.133494    0.156944
H        4.967399    0.782462    0.339216
H        4.834488   -1.708110    0.322150
H        2.614761   -2.818898    0.118797
N        0.361116    1.258464   -0.077767
C        0.439214    2.113864   -1.313166
H       -0.465409    2.717909   -1.381849
H        1.313215    2.771844   -1.273723
H        0.515384    1.469701   -2.191285
C        0.225391    2.132203    1.138972
H       -0.679772    2.731612    1.043182
H        0.154311    1.501421    2.027128
H        1.090215    2.795831    1.238853
Cl      -0.010305   -1.781008   -0.116727
Ni      -1.333132    0.187833   -0.230674
C       -3.088418   -0.643941   -1.044733
C       -3.210387   -0.822247    0.313295
H       -2.665717   -1.422717   -1.676547
H       -3.619484    0.156828   -1.552128
H       -2.059329    1.431789   -0.289360
H       -2.819892   -1.743560    0.748270
C       -4.044196    0.023635    1.228846
H       -4.390131    0.940184    0.744686
H       -4.921708   -0.560829    1.538338
H       -3.503007    0.283292    2.145427

31
Ni-G-t_091, G=-752.838455 a.u.
C        1.330173   -1.013119   -0.026078
C        1.527908    0.359715    0.044753
C        2.846747    0.805158    0.194654
C        3.894257   -0.114074    0.266699
C        3.644715   -1.487085    0.190225
C        2.337974   -1.955771    0.040323
H        3.060572    1.867322    0.254941
H        4.911078    0.246189    0.382878
H        4.463555   -2.196666    0.246342
H        2.103226   -3.012694   -0.023379
N        0.371003    1.265402   -0.041497
C        0.500782    2.160124   -1.240421
H       -0.377517    2.803964   -1.294735
H        1.401670    2.778059   -1.162300
H        0.561636    1.549071   -2.142922
C        0.264415    2.095750    1.204304
H       -0.614749    2.735727    1.125063
H        0.161389    1.438128    2.069425
H        1.156912    2.718086    1.329696
F        0.016486   -1.456007   -0.176050
Ni      -1.270548    0.159850   -0.242081
C       -2.883755   -0.878217   -1.071456
C       -2.998156   -1.050283    0.287745
H       -2.340587   -1.599876   -1.679792
H       -3.509298   -0.165110   -1.601889
H       -2.082110    1.347873   -0.278659
H       -2.474212   -1.895061    0.739736
C       -3.956894   -0.319789    1.180048
H       -4.426963    0.527865    0.675472
H       -4.744180   -1.019493    1.492706
H       -3.469469    0.032597    2.095850

33
Ni-G-t_092, G=-766.911162 a.u.
C        3.368964   -1.917101    0.078486
C        2.005590   -1.974548   -0.041458
C        1.014738   -0.926907   -0.071209
C        4.216395   -0.783240    0.210599
C        1.312144    0.493353    0.023157
C        3.845327    0.537747    0.245716
C        2.539412    1.092425    0.159276
H        3.878238   -2.877795    0.072193
H        1.554258   -2.959307   -0.131302
H        5.279426   -0.993856    0.292088
H        4.644679    1.266048    0.352000
O       -0.198976   -1.284914   -0.189862
N        0.103616    1.347146   -0.043310
C        0.151014    2.248549   -1.241277
H        0.251122    1.644936   -2.145567
H       -0.782360    2.809297   -1.285705
H        0.992544    2.948397   -1.176403
H        2.525864    2.178264    0.210752
C       -0.054128    2.159250    1.206978
H       -0.989841    2.713641    1.139235
H       -0.092180    1.491849    2.070212
H        0.776242    2.864632    1.329852
Ni      -1.487595    0.149278   -0.234356
C       -3.055940   -0.966566   -1.067856
C       -3.119888   -1.184616    0.287447
H       -2.475371   -1.628700   -1.706243
H       -3.742062   -0.282339   -1.558556
H       -2.403032    1.292302   -0.263690
H       -2.526983   -2.002816    0.696750
C       -4.103557   -0.544358    1.221629
H       -4.632765    0.289230    0.753531
H       -4.840757   -1.299246    1.528439
H       -3.618288   -0.188968    2.137525

31
Ni-G-t_093, G=-728.452806 a.u.
C        3.505569   -1.602113    0.173098
C        2.179355   -1.991380    0.017545
C        1.150700   -1.023761   -0.049039
C        1.527751    0.334118    0.048075
C        2.857642    0.721149    0.203520
C        3.858928   -0.249412    0.267534
H        4.280598   -2.363645    0.222004
H        1.902357   -3.039070   -0.056116
H        3.121019    1.774084    0.275202
H        4.897027    0.044685    0.389106
O       -0.121590   -1.342744   -0.196885
N        0.407044    1.295618   -0.030967
C        0.310749    2.111504    1.210744
H        1.218726    2.712762    1.350650
H       -0.557069    2.769518    1.140992
H        0.193381    1.444144    2.066737
C        0.552752    2.188866   -1.213742
H        1.469908    2.787306   -1.135285
H        0.604941    1.577575   -2.116782
H       -0.313360    2.850256   -1.272787
Ni      -1.229585    0.182383   -0.240406
C       -2.822512   -0.885254   -1.085293
C       -2.891494   -1.072549    0.273787
H       -2.251230   -1.571274   -1.703931
H       -3.478736   -0.181995   -1.589615
H       -2.084485    1.406695   -0.278280
H       -2.321480   -1.896988    0.697627
C       -3.860473   -0.381094    1.190856
H       -4.350877    0.464233    0.700857
H       -4.630693   -1.096106    1.514124
H       -3.362020   -0.016724    2.096213

35
Ni-G-t_094, G=-768.100065 a.u.
C       -2.442807    1.739728    0.170959
C       -1.363148    0.869330    0.027931
C       -1.550772   -0.517456    0.037308
C       -2.842070   -1.026580    0.188025
C       -3.930165   -0.165851    0.331455
C       -3.726900    1.212678    0.323265
H       -2.303363    2.813401    0.168314
H       -3.006458   -2.099190    0.192634
H       -4.928531   -0.573858    0.448499
H       -4.566630    1.890947    0.435497
C       -0.499112   -2.191112   -1.389435
H        0.384679   -2.820338   -1.498409
H       -1.395312   -2.820370   -1.362172
H       -0.568162   -1.508538   -2.238611
C        0.181957    2.721010   -0.255353
H        1.247636    2.850263   -0.432276
H       -0.383071    3.115634   -1.103759
H       -0.104146    3.230118    0.668734
N       -0.378575   -1.395571   -0.122363
C       -0.256696   -2.323749    1.050131
H       -1.142388   -2.962726    1.130203
H        0.627405   -2.947168    0.916711
H       -0.155729   -1.736866    1.964945
O       -0.045551    1.301720   -0.130203
Ni       1.250746   -0.271495   -0.237358
C        2.983427    0.664709   -0.969905
C        3.057411    0.764224    0.398751
H        2.550199    1.457460   -1.576309
H        3.559797   -0.084067   -1.506008
H        2.026364   -1.487257   -0.318397
H        2.614722    1.636274    0.882123
C        3.908989   -0.096625    1.285786
H        4.314928   -0.960627    0.754357
H        4.746506    0.507659    1.660773
H        3.354404   -0.445489    2.163825

39
Ni-G-t_095, G=-1074.153361 a.u.
C       -1.409250   -0.964725   -0.014359
C       -1.748254    0.397135   -0.023286
C       -3.098723    0.779955   -0.029055
C       -4.106092   -0.180911   -0.023107
C       -3.764427   -1.535168   -0.016872
C       -2.426002   -1.926596   -0.017161
H       -3.364283    1.833706   -0.033645
H       -5.148510    0.121678   -0.023085
H       -4.541781   -2.293091   -0.014711
H       -2.189383   -2.985333   -0.023336
N        0.016536   -1.372539   -0.050194
P       -0.366799    1.586716   -0.014890
C        0.300550   -2.365347    1.025576
H       -0.285815   -3.282712    0.904673
H        1.357348   -2.636201    0.993218
H        0.069566   -1.921092    1.996027
C        0.299545   -1.978360   -1.387997
H        1.345400   -2.285668   -1.437650
H       -0.332406   -2.856073   -1.568407
H        0.105251   -1.238810   -2.167677
C       -0.671811    2.749018    1.376151
H        0.117844    3.505936    1.387559
H       -1.642142    3.244840    1.271240
H       -0.647694    2.206632    2.325184
C       -0.521030    2.617847   -1.530424
H       -1.490561    3.125568   -1.560492
H        0.276120    3.367120   -1.536483
H       -0.418303    1.992726   -2.421519
Ni       1.327138    0.273985    0.181550
C        3.131701   -0.350670    1.284519
C        3.336364   -0.779945    0.006448
H        2.704682   -1.007816    2.038403
H        3.556581    0.582168    1.642028
H        1.983654    1.584665    0.253808
H        3.052605   -1.801765   -0.243211
C        4.126399   -0.046464   -1.039907
H        4.376729    0.969276   -0.723669
H        5.060451   -0.589916   -1.236489
H        3.587188    0.005015   -1.993603

33
Ni-G-t_096, G=-1089.864927 a.u.
C        3.745495   -1.618159    0.144220
C        2.390761   -1.832605    0.043323
C        1.273483   -0.931682   -0.019918
C        4.455332   -0.395367    0.218809
C        1.389672    0.503728    0.011446
C        3.915918    0.868452    0.203636
C        2.552300    1.242840    0.110568
H        4.355438   -2.517748    0.170956
H        2.091996   -2.876747    0.002815
H        5.536834   -0.469587    0.295769
H        4.613758    1.698782    0.269946
N        0.122842    1.280244   -0.071478
C        0.135795    2.152813   -1.296942
H        0.238042    1.523078   -2.183097
H       -0.810673    2.689166   -1.345157
H        0.959276    2.875083   -1.267429
H        2.413259    2.319580    0.119419
C       -0.049240    2.119271    1.164704
H       -0.997402    2.649435    1.089122
H       -0.069227    1.466402    2.039692
H        0.762751    2.846987    1.273533
S       -0.256761   -1.681555   -0.138370
Ni      -1.563443    0.175695   -0.223006
C       -3.330650   -0.632024   -1.055380
C       -3.393045   -0.922028    0.287634
H       -2.915392   -1.348636   -1.760121
H       -3.897303    0.193592   -1.474625
H       -2.348462    1.425653   -0.267476
H       -2.985635   -1.873518    0.628035
C       -4.198268   -0.159842    1.298165
H       -4.558197    0.793149    0.902791
H       -5.064700   -0.769839    1.589441
H       -3.624976    0.026483    2.213255

31
Ni-G-t_097, G=-1051.423775 a.u.
C        1.459294   -0.989710    0.011761
C        1.606593    0.405857    0.035787
C        2.872043    0.990641    0.150712
C        4.012674    0.195527    0.243965
C        3.879937   -1.196414    0.221335
C        2.622754   -1.778913    0.107412
H        2.977800    2.071810    0.168146
H        4.991086    0.658369    0.332831
H        4.761053   -1.828945    0.293254
H        2.517644   -2.859655    0.090271
N        0.393267    1.252788   -0.064966
C        0.480058    2.112554   -1.284059
H       -0.417910    2.727321   -1.349851
H        1.367728    2.756277   -1.245511
H        0.544781    1.469383   -2.163945
C        0.272018    2.108888    1.153471
H       -0.627574    2.719108    1.070716
H        0.194333    1.463190    2.030422
H        1.149715    2.757788    1.264540
S       -0.133851   -1.729054   -0.133034
Ni      -1.315141    0.200471   -0.224344
C       -3.076039   -0.581739   -1.072758
C       -3.141150   -0.844971    0.276238
H       -2.673173   -1.318394   -1.761624
H       -3.614926    0.255245   -1.505279
H       -2.054899    1.507895   -0.272013
H       -2.760528   -1.798673    0.634707
C       -3.937428   -0.045024    1.269045
H       -4.260027    0.912829    0.852589
H       -4.826628   -0.618891    1.567854
H       -3.360304    0.147319    2.180382

35
Ni-G-t_098, G=-1091.082811 a.u.
C        1.530553    0.771996   -0.304175
C        1.591675   -0.596771   -0.015251
C        2.839567   -1.232072   -0.025256
C        3.998004   -0.515426   -0.320653
C        3.928204    0.846449   -0.620776
C        2.692696    1.487648   -0.620161
H        2.919200   -2.290935    0.196954
H        4.955310   -1.027084   -0.323279
H        4.827792    1.403013   -0.863258
H        2.621531    2.541808   -0.870720
N        0.362233   -1.363564    0.286796
C        0.452072   -1.934302    1.673268
H       -0.454592   -2.502451    1.880489
H        1.324007   -2.590141    1.767878
H        0.541729   -1.118186    2.392957
C        0.212186   -2.480376   -0.708712
H       -0.692348   -3.040968   -0.475103
H        0.130981   -2.057341   -1.711831
H        1.075991   -3.152209   -0.673234
S       -0.048735    1.619588   -0.316619
C        0.031815    2.590384    1.246119
H        0.868341    3.289078    1.185821
H       -0.899758    3.157271    1.317159
H        0.143943    1.935740    2.112012
Ni      -1.327036   -0.275557    0.202119
C       -3.172184    0.600896    0.771504
C       -3.208798    0.557781   -0.601148
H       -2.837535    1.494936    1.292735
H       -3.702284   -0.134915    1.368662
H       -2.043820   -1.507279    0.520666
H       -2.840512    1.421562   -1.154556
C       -3.924822   -0.478041   -1.415138
H       -4.251990   -1.325972   -0.808595
H       -4.808033   -0.012435   -1.874343
H       -3.302633   -0.845360   -2.239140

25
Ni-G-t_099, G=-1092.588695 a.u.
C       -3.362383    1.783743    0.060423
C       -4.275265    0.702189    0.180649
C       -3.988100   -0.641506    0.221822
C       -1.994256    1.774577   -0.043850
C       -2.718012   -1.269450    0.154087
C       -1.051723    0.684234   -0.066780
C       -1.476625   -0.700967    0.031191
H       -3.818113    2.770835    0.049010
H       -5.324484    0.976870    0.247768
H       -4.829068   -1.322396    0.318021
H       -1.496058    2.736952   -0.127313
H       -2.737036   -2.355202    0.206756
O        0.178011    0.975058   -0.177557
Cl      -0.115553   -1.850940   -0.020399
Ni       1.604687   -0.350339   -0.248109
C        3.090225    0.826723   -1.048329
C        3.136896    1.022629    0.320540
H        2.485522    1.477702   -1.676478
H        3.826114    0.203807   -1.548889
H        2.600766   -1.410880   -0.300664
H        2.501865    1.804464    0.738689
C        4.158560    0.431943    1.244483
H        4.736644   -0.363627    0.768351
H        4.848550    1.229330    1.554519
H        3.698472    0.042433    2.159111

25
Ni-G-t_100, G=-732.223294 a.u.
C       -3.424907    1.532442    0.112033
C       -4.238192    0.369738    0.202209
C       -3.843870   -0.948682    0.201578
C       -2.060336    1.658668    0.001690
C       -2.524997   -1.461829    0.110153
C       -1.041860    0.648809   -0.056822
C       -1.365061   -0.757306    0.002413
H       -3.971224    2.472310    0.133428
H       -5.306226    0.553039    0.281537
H       -4.626167   -1.697966    0.279783
H       -1.651431    2.664143   -0.053970
H       -2.409789   -2.543063    0.126300
O        0.178357    0.986271   -0.163712
F       -0.216641   -1.532659   -0.069928
Ni       1.528683   -0.430800   -0.262669
C        3.099287    0.613390   -1.039341
C        3.149692    0.788561    0.337015
H        2.561583    1.324867   -1.663341
H        3.790591   -0.057257   -1.541667
H        2.433681   -1.565571   -0.329465
H        2.580513    1.618092    0.758556
C        4.116443    0.109907    1.258810
H        4.626325   -0.729704    0.780688
H        4.870261    0.846474    1.571320
H        3.624490   -0.241387    2.172193

29
Ni-G-t_101, G=-747.495534 a.u.
C        3.370060   -1.793557    0.096571
C        4.213053   -0.661590    0.198627
C        3.836127    0.662160    0.210370
C        2.000746   -1.859145   -0.014100
C        2.538737    1.224058    0.125520
C        1.012709   -0.825122   -0.061656
C        1.319235    0.600140    0.008653
H        3.878792   -2.754494    0.106733
H        5.277357   -0.865021    0.276338
H        4.636626    1.391867    0.296503
H        1.553795   -2.847507   -0.081022
H        2.524806    2.307603    0.158833
O        0.148681    1.334282   -0.060686
O       -0.209161   -1.167801   -0.172747
C        0.179536    2.789725   -0.018090
H        0.609701    3.117759    0.931105
H        0.752379    3.167409   -0.868273
H       -0.859419    3.096992   -0.092395
Ni      -1.514738    0.253208   -0.247811
C       -3.072029   -0.828058   -1.046488
C       -3.131771   -1.010814    0.323208
H       -2.512784   -1.522556   -1.669788
H       -3.763338   -0.159486   -1.551309
H       -2.433654    1.388715   -0.303632
H       -2.551357   -1.830730    0.747131
C       -4.114724   -0.349265    1.241842
H       -4.636124    0.481605    0.760586
H       -4.858163   -1.096935    1.552092
H       -3.632189    0.011912    2.156540

27
Ni-G-t_102, G=-974.946691 a.u.
C        3.451847   -1.859322    0.107967
C        2.116597   -2.128732    0.016223
C        1.172328   -1.046587   -0.013364
C        1.708516    0.344544    0.056137
C        3.125171    0.559746    0.149957
C        3.966859   -0.511344    0.174574
H        4.161368   -2.681618    0.132312
H        1.730381   -3.140963   -0.034105
H        3.516796    1.570738    0.197239
H        5.039600   -0.363664    0.243644
O       -0.076089   -1.254505   -0.095557
C        0.938634    3.217518    0.051233
H        1.991473    3.333964    0.318125
H        0.759355    3.660137   -0.936186
H        0.313315    3.750511    0.775244
P        0.429040    1.466604    0.014480
Ni      -1.346667    0.260671   -0.225704
C       -2.986112   -0.804478   -1.111432
C       -3.093271   -1.083083    0.225014
H       -2.374241   -1.432818   -1.757030
H       -3.644068   -0.085649   -1.591954
H       -2.181695    1.454453   -0.324089
H       -2.498940   -1.908126    0.620445
C       -4.062879   -0.442056    1.168449
H       -4.584959    0.403976    0.714387
H       -4.807451   -1.190994    1.472429
H       -3.567273   -0.109004    2.087956

33
Ni-G-t_103, G=-1053.551249 a.u.
C        3.290920   -2.229616    0.046898
C        1.927596   -2.172916   -0.060663
C        1.031516   -1.037469   -0.071021
C        4.238831   -1.174901    0.181457
C        1.462710    0.351733    0.035396
C        3.995857    0.174400    0.233988
C        2.740269    0.842350    0.166209
H        3.717586   -3.229697    0.027050
H        1.395608   -3.116132   -0.155331
H        5.278304   -1.485390    0.249720
H        4.860906    0.823807    0.339438
O       -0.208605   -1.303329   -0.182780
C        0.334465    2.670969   -1.414110
H        0.378346    2.120173   -2.357604
H       -0.494020    3.383694   -1.470547
H        1.269195    3.222624   -1.270448
H        2.825263    1.926501    0.229956
C        0.104552    2.540298    1.494089
H       -0.729956    3.248163    1.485587
H        0.009599    1.907118    2.380373
H        1.044088    3.100059    1.545819
P        0.004914    1.509508   -0.026306
Ni      -1.596166    0.067286   -0.238246
C       -3.169928   -1.147297   -1.090382
C       -3.198236   -1.420644    0.247373
H       -2.549851   -1.735809   -1.763204
H       -3.885448   -0.466264   -1.542606
H       -2.518333    1.207238   -0.269070
H       -2.545532   -2.211044    0.619146
C       -4.172431   -0.841193    1.229965
H       -4.759692   -0.028864    0.794055
H       -4.860421   -1.630538    1.562328
H       -3.664577   -0.469902    2.127848

23
Ni-G-t_104, G=-991.892979 a.u.
C        1.280381   -0.793826   -0.015345
C        1.664023    0.668031    0.057623
C        3.044923    1.017705    0.162455
C        3.982456    0.025226    0.194093
C        3.620786   -1.382329    0.121992
C        2.328705   -1.788956    0.019509
H        3.324913    2.064726    0.214679
H        5.034747    0.280612    0.274001
H        4.419976   -2.116969    0.151365
H        2.040960   -2.833149   -0.036247
O        0.070775   -1.093940   -0.100508
S        0.423329    1.786450    0.013622
Ni      -1.272676    0.373191   -0.228330
C       -2.876966   -0.718844   -1.100311
C       -2.989803   -0.968233    0.244138
H       -2.271091   -1.366509   -1.732560
H       -3.537835   -0.015692   -1.599706
H       -2.152423    1.524086   -0.331596
H       -2.403839   -1.790269    0.659223
C       -3.967604   -0.313289    1.168854
H       -4.490430    0.521697    0.696058
H       -4.710374   -1.061167    1.480351
H       -3.480565    0.038693    2.085734

25
Ni-G-t_105, G=-1030.844320 a.u.
C        3.366586   -1.745972    0.072964
C        4.256051   -0.666827    0.186145
C        3.927155    0.680993    0.216371
C        1.987773   -1.743486   -0.034154
C        2.667676    1.291669    0.143926
C        1.044803   -0.673810   -0.066570
C        1.383156    0.753083    0.021003
H        3.825540   -2.732945    0.068483
H        5.312003   -0.915175    0.257861
H        4.762271    1.372467    0.309841
H        1.502435   -2.713487   -0.111358
H        2.686263    2.378540    0.190623
O       -0.188074   -0.996345   -0.181373
S        0.035246    1.856179   -0.036832
Ni      -1.553341    0.368359   -0.235836
C       -3.036162   -0.877851   -1.046932
C       -3.074604   -1.031767    0.318458
H       -2.417296   -1.528162   -1.659442
H       -3.758075   -0.252207   -1.563730
H       -2.507191    1.484390   -0.277946
H       -2.438053   -1.797951    0.759633
C       -4.096592   -0.411236    1.230130
H       -4.670456    0.368307    0.721717
H       -4.793476   -1.184359    1.584646
H       -3.624810    0.029640    2.115328

29
Ni-G-t_106, G=-1070.483335 a.u.
C       -3.338362   -1.972952    0.221482
C       -4.252764   -0.939449   -0.123713
C       -3.966482    0.365453   -0.441945
C       -1.972343   -1.937409    0.321182
C       -2.694047    0.994592   -0.503466
C       -1.037091   -0.855858    0.116563
C       -1.438893    0.497102   -0.241898
H       -3.793659   -2.936787    0.436198
H       -5.301228   -1.225354   -0.138749
H       -4.808653    1.006428   -0.687998
H       -1.470266   -2.859386    0.602950
H       -2.728127    2.038612   -0.809163
O        0.194042   -1.131424    0.268159
S       -0.039414    1.636894   -0.458722
C       -0.227776    2.768700    0.984934
H       -0.237316    2.209262    1.920792
H        0.638855    3.432353    0.952952
H       -1.142370    3.352289    0.865542
Ni       1.581464    0.219622    0.107479
C        3.087563   -0.840996    1.123170
C        3.158862   -1.259052   -0.183872
H        2.463767   -1.372764    1.838225
H        3.801966   -0.126926    1.522944
H        2.546420    1.314730    0.004989
H        2.525321   -2.094884   -0.482675
C        4.176381   -0.803670   -1.186180
H        4.748995    0.056353   -0.830293
H        4.872249   -1.631036   -1.383082
H        3.711052   -0.549973   -2.145302

23
Ni-G-t_107, G=-1054.140624 a.u.
C       -1.624932    0.628687    0.056671
C       -1.458254   -0.768035   -0.043734
C       -2.656400   -1.521701    0.003506
C       -3.893940   -0.905888    0.143552
C       -4.005591    0.487503    0.241822
C       -2.850740    1.267460    0.197500
H       -2.566189   -2.601045   -0.072771
H       -4.789975   -1.520448    0.176467
H       -4.975691    0.962170    0.350439
H       -2.898194    2.349570    0.269248
O       -0.290584   -1.371552   -0.168535
Cl      -0.122921    1.595147   -0.007171
Ni       1.272970   -0.420736   -0.271764
C        2.981274    0.487653   -1.002600
C        3.073870    0.467006    0.374941
H        2.586171    1.355032   -1.526294
H        3.513775   -0.238554   -1.610362
H        1.934889   -1.686149   -0.459977
H        2.701157    1.330294    0.927437
C        3.911648   -0.495475    1.172364
H        4.249911   -1.338765    0.564300
H        4.794833    0.028470    1.564345
H        3.358864   -0.888333    2.032607

23
Ni-G-t_108, G=-693.778063 a.u.
C       -1.412932    0.675398    0.008236
C       -1.428525   -0.726701   -0.009530
C       -2.707301   -1.312621    0.094258
C       -3.847022   -0.516459    0.207052
C       -3.766848    0.880877    0.220237
C       -2.514146    1.496802    0.117846
H       -2.771835   -2.396393    0.084541
H       -4.818925   -0.996630    0.285869
H       -4.662458    1.487544    0.307564
H       -2.395168    2.575792    0.121574
O       -0.311625   -1.439024   -0.113260
F       -0.127970    1.238858   -0.100765
Ni       1.197304   -0.414816   -0.260879
C        2.765911    0.676088   -1.028029
C        2.854540    0.712660    0.349156
H        2.241275    1.457383   -1.574337
H        3.398942    0.016902   -1.615625
H        1.966027   -1.624597   -0.385148
H        2.344738    1.524566    0.870622
C        3.821338   -0.088609    1.177831
H        4.283893   -0.891107    0.596963
H        4.615899    0.571219    1.553654
H        3.327740   -0.531978    2.049551

27
Ni-G-t_109, G=-709.033715 a.u.
C        2.217468   -1.846824    0.034429
C        1.174001   -0.906648   -0.046509
C        1.541915    0.456566    0.031088
C        2.849847    0.890285    0.176191
C        3.866653   -0.072535    0.251836
C        3.541550   -1.428236    0.180740
H        1.961106   -2.900640   -0.022497
H        3.092873    1.946361    0.231270
H        4.898436    0.245370    0.365661
H        4.330296   -2.174108    0.239437
O       -0.101283   -1.229700   -0.190323
O        0.416561    1.304982   -0.054770
C        0.615937    2.722451   -0.016644
H       -0.371477    3.168826   -0.106701
H        1.079733    3.007249    0.933614
H        1.253474    3.031027   -0.851774
Ni      -1.230814    0.278418   -0.253278
C       -2.793274   -0.785800   -1.050489
C       -2.849982   -0.926371    0.324166
H       -2.244558   -1.506482   -1.649910
H       -3.463405   -0.108582   -1.571803
H       -2.098936    1.488845   -0.314993
H       -2.288815   -1.747488    0.765964
C       -3.824932   -0.218729    1.222438
H       -4.310663    0.619683    0.716385
H       -4.598527   -0.929508    1.547317
H       -3.334069    0.156537    2.127060

31
Ni-G-t_110, G=-1015.092708 a.u.
C        3.375406   -2.056100    0.137033
C        2.012489   -2.267589   -0.016517
C        1.111645   -1.172530   -0.058392
C        1.668289    0.134495    0.061726
C        3.049003    0.328332    0.216138
C        3.911656   -0.761976    0.255298
H        4.043563   -2.914259    0.166493
H        1.604547   -3.270212   -0.107454
H        3.449515    1.337169    0.305958
H        4.981089   -0.616593    0.375144
O       -0.184355   -1.361030   -0.203751
C        0.520051    2.465269    1.489824
H        1.515813    2.915080    1.569700
H       -0.232410    3.258743    1.449290
H        0.335765    1.852544    2.376420
C        0.805099    2.570913   -1.387465
H        1.795668    3.015037   -1.240049
H        0.798087    2.025563   -2.335097
H        0.055258    3.366472   -1.435657
P        0.389678    1.408390   -0.016648
Ni      -1.359965    0.139015   -0.251269
C       -3.000059   -0.984935   -1.100146
C       -3.030433   -1.226754    0.242847
H       -2.400059   -1.608175   -1.757632
H       -3.678169   -0.273399   -1.562692
H       -2.193105    1.374687   -0.282595
H       -2.405862   -2.031456    0.626775
C       -3.973631   -0.578177    1.215606
H       -4.514923    0.255977    0.760391
H       -4.704264   -1.317477    1.573405
H       -3.438925   -0.205418    2.097138

25
Ni-G-t_111, G=-1030.831384 a.u.
C       -3.796675    1.156076    0.214468
C       -4.393257   -0.098315    0.202209
C       -3.740359   -1.333719    0.099779
C       -2.442428    1.499820    0.129483
C       -2.388041   -1.607910   -0.010150
C       -1.287325    0.715248    0.005844
C       -1.251038   -0.751571   -0.054623
H       -4.474293    2.003152    0.302576
H       -5.477206   -0.126589    0.280411
H       -4.386570   -2.209488    0.107726
H       -2.242185    2.568180    0.162680
H       -2.105879   -2.655742   -0.076621
O       -0.115531   -1.342965   -0.157127
S        0.246555    1.510912   -0.084050
Ni       1.513760   -0.422012   -0.257320
C        3.288995    0.344141   -1.024999
C        3.331276    0.501724    0.344615
H        2.933497    1.145943   -1.666635
H        3.818609   -0.469440   -1.510758
H        2.195616   -1.730868   -0.364024
H        2.976512    1.441248    0.765055
C        4.091639   -0.386926    1.289915
H        4.404054   -1.316871    0.807794
H        4.985529    0.143132    1.649293
H        3.489692   -0.638620    2.170044

27
Ni-G-t_112, G=-1032.030225 a.u.
C       -1.656131    0.326735   -0.281377
C       -1.175414   -0.935201    0.156528
C       -2.147015   -1.950285    0.345630
C       -3.491047   -1.704891    0.097469
C       -3.937828   -0.451847   -0.352078
C       -3.007518    0.564470   -0.550523
H       -1.804879   -2.923579    0.685291
H       -4.211258   -2.505748    0.249026
H       -4.990880   -0.278518   -0.551317
H       -3.323610    1.540043   -0.913048
O        0.103255   -1.154080    0.373661
S       -0.393456    1.574448   -0.534846
C       -0.594670    2.656423    0.943431
H        0.222806    3.380530    0.927275
H       -1.553596    3.173938    0.868782
H       -0.555428    2.063006    1.858046
Ni       1.317464    0.271070    0.086414
C        2.852506   -0.677588    1.160842
C        2.910250   -1.158704   -0.124623
H        2.240710   -1.179726    1.904872
H        3.550682    0.077569    1.510252
H        2.231185    1.428515   -0.111884
H        2.287929   -2.018170   -0.367692
C        3.909531   -0.733722   -1.162148
H        4.456166    0.162665   -0.857166
H        4.630914   -1.546523   -1.328707
H        3.423549   -0.534841   -2.123964

27
Ni-G-t_113, G=-1093.774102 a.u.
C        3.935808    0.438888    0.518870
C        2.781158    1.196218    0.305049
C        1.581728    0.553161   -0.000773
C        1.567057   -0.842241   -0.074738
C        2.708689   -1.604166    0.136077
C        3.906207   -0.951871    0.434167
H        4.862283    0.951269    0.756505
H        2.828677    2.275025    0.384129
H        2.659433   -2.685570    0.067845
H        4.805879   -1.534299    0.601420
O        0.386258    1.237289   -0.237542
C        0.471433    2.683351   -0.421725
H       -0.509712    2.998469   -0.764808
H        0.713546    3.159284    0.530881
H        1.228485    2.900055   -1.177726
Cl       0.040580   -1.666046   -0.452381
Ni      -1.353379    0.294949   -0.240341
C       -3.171865   -0.454517   -0.863113
C       -3.114769   -0.706700    0.495975
H       -2.850709   -1.203767   -1.584907
H       -3.774377    0.362182   -1.252008
H       -2.079235    1.528081   -0.091922
H       -2.673126   -1.649487    0.822790
C       -3.833236    0.073304    1.555031
H       -4.242284    1.012641    1.175250
H       -4.662159   -0.542828    1.930862
H       -3.185280    0.282298    2.413144

27
Ni-G-t_114, G=-733.414092 a.u.
C        3.911270    0.073250    0.237202
C        2.844288    0.976585    0.157281
C        1.550375    0.478974    0.028506
C        1.370856   -0.900424   -0.015954
C        2.401325   -1.811285    0.060246
C        3.699370   -1.304325    0.190055
H        4.918890    0.462795    0.337361
H        3.033814    2.042324    0.195808
H        2.194105   -2.875118    0.018548
H        4.536906   -1.990500    0.252659
O        0.390809    1.251439   -0.060535
F        0.054616   -1.346934   -0.148198
C        0.534309    2.700522   -0.030039
H       -0.472619    3.099810   -0.113904
H        0.987250    2.996424    0.918672
H        1.145532    3.019080   -0.877228
Ni      -1.284437    0.246276   -0.256909
C       -2.880130   -0.767179   -1.045013
C       -2.980844   -0.899681    0.329039
H       -2.355652   -1.515502   -1.638115
H       -3.522112   -0.079413   -1.589268
H       -2.115826    1.414655   -0.332317
H       -2.458686   -1.737167    0.797107
C       -3.941925   -0.156107    1.206641
H       -4.416823    0.680159    0.687956
H       -4.725174   -0.856210    1.529259
H       -3.456745    0.211857    2.117187

35
Ni-G-t_115, G=-1054.723002 a.u.
C       -2.853902   -1.547748   -0.003827
C       -1.639353   -0.862853    0.024909
C       -1.600995    0.540820    0.049851
C       -2.812124    1.246802    0.060808
C       -4.033193    0.575875    0.039426
C       -4.045525   -0.817841    0.003666
H       -2.897599   -2.628435   -0.036437
H       -2.799906    2.333121    0.082526
H       -4.963536    1.134149    0.045370
H       -4.988848   -1.354577   -0.020475
C        0.108209    2.343002    1.603577
H        1.044806    2.909433    1.636342
H       -0.727427    3.047856    1.659825
H        0.071440    1.679314    2.472048
C       -0.445863   -2.985891    0.192327
H        0.585951   -3.302273    0.304884
H       -1.023307   -3.232752    1.085982
H       -0.887095   -3.440144   -0.698034
C       -0.020100    2.606301   -1.292245
H       -0.827373    3.328247   -1.133607
H        0.929422    3.151064   -1.322693
H       -0.171012    2.112444   -2.256390
O       -0.405302   -1.537760    0.034198
P        0.035142    1.345384    0.052829
Ni       1.328346   -0.583433   -0.252987
C        3.080510    0.000185   -1.230480
C        3.253394    0.318432    0.102489
H        2.695634    0.736845   -1.932587
H        3.558886   -0.872558   -1.662612
H        1.995058   -1.880505   -0.474272
H        2.988742    1.322662    0.429476
C        4.038347   -0.501050    1.083517
H        4.258215   -1.500252    0.699666
H        4.987551    0.012120    1.292239
H        3.515551   -0.594509    2.042254

29
Ni-G-t_116, G=-1070.451590 a.u.
C        3.768876   -1.458132    0.199797
C        4.455401   -0.240549    0.024298
C        3.889657    1.008452   -0.124365
C        2.409005   -1.700393    0.220916
C        2.526940    1.373765   -0.109612
C        1.281247   -0.838294    0.089592
C        1.385013    0.601308    0.017247
H        4.393948   -2.339741    0.317977
H        5.540391   -0.293498    0.005953
H        4.577103    1.839106   -0.259160
H        2.129166   -2.743015    0.345775
H        2.367242    2.438491   -0.227834
O        0.156429    1.238316    0.053554
C        0.097180    2.686771    0.258096
H        0.731849    2.956424    1.104580
H        0.402446    3.200837   -0.655968
H       -0.944238    2.899486    0.476310
S       -0.249626   -1.605309    0.039413
Ni      -1.568305    0.251570   -0.248512
C       -3.247039   -0.557439   -1.162280
C       -3.420028   -0.749776    0.196753
H       -2.797208   -1.332008   -1.779070
H       -3.778697    0.232781   -1.683493
H       -2.326969    1.497472   -0.454688
H       -3.058271   -1.680830    0.632388
C       -4.304316    0.080691    1.078016
H       -4.616643    1.008560    0.592757
H       -5.200239   -0.506858    1.323462
H       -3.816374    0.318817    2.029547

27
Ni-G-t_117, G=-1032.007273 a.u.
C        4.004808    0.364735    0.234838
C        2.851514    1.147470    0.125299
C        1.611839    0.521302    0.014968
C        1.478774   -0.877665    0.009482
C        2.655211   -1.636213    0.122630
C        3.903410   -1.026008    0.233040
H        4.972051    0.850759    0.320974
H        2.940167    2.227093    0.128572
H        2.571217   -2.718856    0.121084
H        4.796328   -1.639225    0.318022
O        0.409123    1.245915   -0.097170
C        0.504524    2.683613   -0.113783
H       -0.512654    3.048691   -0.216312
H        0.946039    3.036370    0.823424
H        1.114801    3.003974   -0.963783
S       -0.106229   -1.638361   -0.135391
Ni      -1.314761    0.283616   -0.242505
C       -3.047757   -0.510112   -1.034443
C       -3.096386   -0.705387    0.335683
H       -2.671730   -1.289467   -1.690657
H       -3.602661    0.298038   -1.500566
H       -2.064587    1.580619   -0.311659
H       -2.722361   -1.646489    0.732426
C       -3.898031    0.131304    1.293214
H       -4.224552    1.070136    0.838519
H       -4.784956   -0.436278    1.610521
H       -3.324561    0.361613    2.197626

31
Ni-G-t_118, G=-1071.663869 a.u.
C        3.855215    0.767640    0.627862
C        2.722822    1.406451    0.111647
C        1.555272    0.670489   -0.073861
C        1.514436   -0.693035    0.256754
C        2.650874   -1.313975    0.781627
C        3.826776   -0.584959    0.962281
H        4.761801    1.346381    0.774095
H        2.768291    2.461844   -0.126098
H        2.605777   -2.364699    1.051264
H        4.707723   -1.069331    1.369976
O        0.379504    1.232731   -0.585976
C        0.457697    2.576070   -1.143311
H       -0.498166    2.752385   -1.628159
H        0.616302    3.300417   -0.340992
H        1.269931    2.611658   -1.872372
S       -0.004357   -1.619288    0.043996
C        0.166362   -2.247887   -1.679794
H       -0.743082   -2.810100   -1.906267
H        0.287345   -1.424541   -2.385791
H        1.025703   -2.919516   -1.724256
Ni      -1.349382    0.330866   -0.235649
C       -3.241433   -0.490589   -0.456327
C       -3.051729   -0.358332    0.905903
H       -3.018379   -1.430035   -0.958038
H       -3.863607    0.212685   -1.002458
H       -2.065796    1.586242   -0.422908
H       -2.605607   -1.195886    1.442704
C       -3.632425    0.727527    1.759752
H       -4.051303    1.543406    1.165978
H       -4.433031    0.291446    2.373882
H       -2.890716    1.133769    2.456293

31
Ni-G-t_119, G=-1399.843116 a.u.
C        4.149717   -0.102350    0.251199
C        3.062852    0.767104    0.174301
C        1.751255    0.276452    0.052962
C        1.592533   -1.111876    0.013729
C        2.655325   -2.003868    0.087625
C        3.945583   -1.483078    0.207771
H        5.154344    0.297330    0.344542
H        3.236030    1.839205    0.208643
H        2.485202   -3.074361    0.052926
H        4.789118   -2.163621    0.267170
P        0.293805    1.386246   -0.053825
C        0.601964    2.493778   -1.487666
H       -0.212332    3.221093   -1.555885
H        1.551547    3.026600   -1.376727
H        0.625267    1.908050   -2.410680
C        0.368943    2.469876    1.428609
H       -0.449954    3.193631    1.381028
H        0.252554    1.868798    2.334508
H        1.320839    3.008042    1.475381
Cl      -0.050109   -1.814896   -0.139251
Ni      -1.474289    0.100490   -0.228114
C       -3.282673   -0.733577   -1.070177
C       -3.375660   -1.009016    0.265671
H       -2.851642   -1.454457   -1.762524
H       -3.806711    0.111997   -1.507790
H       -2.123648    1.396406   -0.251243
H       -2.967126   -1.954656    0.626572
C       -4.161990   -0.213242    1.265010
H       -4.522471    0.730314    0.847236
H       -5.028946   -0.805565    1.587984
H       -3.574284   -0.004214    2.166498

33
Ni-G-t_120, G=-1376.514108 a.u.
C        3.590295   -2.038224   -0.081929
C        2.218184   -2.084969   -0.159433
C        1.232539   -1.040345   -0.110744
C        4.452076   -0.921119    0.071756
C        1.540963    0.360794    0.034811
C        4.091851    0.400601    0.178843
C        2.783125    0.951732    0.159631
H        4.089049   -3.002175   -0.148090
H        1.794038   -3.078774   -0.277759
H        5.515443   -1.143812    0.107640
H        4.897781    1.121129    0.291124
C        0.353690    2.690776   -1.301588
H        0.353619    2.175290   -2.266091
H       -0.462605    3.419232   -1.301574
H        1.303140    3.219936   -1.173406
H        2.777561    2.035509    0.261606
C        0.193934    2.447472    1.608886
H       -0.625085    3.172065    1.641650
H        0.095991    1.779516    2.469237
H        1.145770    2.983998    1.673029
S       -0.392406   -1.589710   -0.242825
P        0.042501    1.479856    0.049960
Ni      -1.702394    0.243460   -0.150521
C       -3.844799    0.198696   -0.498013
C       -3.427343   -1.088720   -0.249952
H       -3.920104    0.576373   -1.514151
H       -4.356392    0.775933    0.267155
H       -2.339144    1.578571   -0.083737
H       -3.164617   -1.711566   -1.104659
C       -3.632795   -1.795166    1.065571
H       -3.797485   -1.088370    1.885079
H       -4.520268   -2.438359    0.993260
H       -2.789016   -2.443014    1.323036

31
Ni-G-t_121, G=-1338.071647 a.u.
C        4.142668   -0.238562    0.241181
C        3.094542    0.677170    0.189539
C        1.770436    0.235668    0.056982
C        1.472032   -1.142475   -0.025934
C        2.543878   -2.055057    0.027282
C        3.854698   -1.606712    0.158488
H        5.167926    0.104903    0.343723
H        3.309740    1.742361    0.252469
H        2.333723   -3.118673   -0.035005
H        4.664183   -2.331678    0.197567
P        0.329903    1.348124   -0.024343
C        0.663075    2.511409   -1.416679
H       -0.134273    3.258717   -1.462365
H        1.628731    3.013120   -1.292125
H        0.671709    1.951769   -2.356112
C        0.427154    2.423337    1.471468
H       -0.371819    3.169248    1.433640
H        0.289424    1.808294    2.365077
H        1.396685    2.929076    1.533822
S       -0.194752   -1.730792   -0.192259
Ni      -1.459627    0.155176   -0.224427
C       -3.325201   -0.508508   -1.092893
C       -3.285696   -1.045303    0.164305
H       -2.944995   -1.065602   -1.945309
H       -3.888609    0.394473   -1.304495
H       -2.105543    1.512720   -0.203847
H       -2.864454   -2.040098    0.292571
C       -3.968788   -0.458131    1.367821
H       -4.321739    0.559214    1.175862
H       -4.830288   -1.081231    1.647340
H       -3.296138   -0.437736    2.233067

35
Ni-G-t_122, G=-1377.731187 a.u.
C        4.165650   -0.198771    0.053927
C        3.134283    0.731061    0.180770
C        1.795817    0.335233    0.036052
C        1.514837   -1.013111   -0.241679
C        2.548192   -1.943539   -0.391898
C        3.872375   -1.534150   -0.233779
H        5.196935    0.119626    0.170237
H        3.377182    1.768626    0.393894
H        2.322611   -2.976843   -0.638152
H        4.674781   -2.256597   -0.346891
P        0.396151    1.515221    0.160642
C        0.772046    2.864610   -1.030140
H        0.004685    3.639285   -0.944084
H        1.753491    3.305956   -0.830237
H        0.758257    2.471968   -2.050608
C        0.519514    2.296488    1.821062
H       -0.254864    3.063571    1.913037
H        0.361269    1.546289    2.600623
H        1.501559    2.758214    1.964966
S       -0.192378   -1.568427   -0.463781
C       -0.453995   -2.536699    1.078737
H       -0.338065   -1.905622    1.961330
H       -1.466339   -2.944110    1.034400
H        0.260784   -3.361258    1.103650
Ni      -1.418358    0.388405   -0.241543
C       -3.404033    0.337226   -1.163540
C       -3.350806   -0.738893   -0.321413
H       -3.105792    0.247931   -2.206343
H       -3.928411    1.245639   -0.885316
H       -1.923575    1.757515   -0.079557
H       -3.034339   -1.695890   -0.735560
C       -3.943943   -0.759157    1.060622
H       -4.208478    0.245856    1.401784
H       -4.855971   -1.371084    1.059679
H       -3.265550   -1.209679    1.794877

25
Ni-G-t_123, G=-1415.546314 a.u.
C       -3.786864    1.482056    0.145246
C       -4.542468    0.287168    0.203325
C       -4.062758   -1.003458    0.179543
C       -2.423870    1.663179    0.051202
C       -2.717480   -1.428958    0.092004
C       -1.333023    0.732233   -0.020454
C       -1.558604   -0.686186    0.006741
H       -4.367337    2.400590    0.179756
H       -5.620162    0.407298    0.275214
H       -4.794576   -1.804450    0.234080
H       -2.098254    2.699296    0.023398
H       -2.580947   -2.507306    0.090906
S        0.221654    1.438072   -0.138557
Cl      -0.103966   -1.718101   -0.086536
Ni       1.691349   -0.347162   -0.241451
C        3.410171    0.511682   -1.030825
C        3.447710    0.768492    0.327710
H        2.980465    1.234978   -1.720608
H        4.023649   -0.271741   -1.466017
H        2.521403   -1.558615   -0.297433
H        2.998543    1.695107    0.685620
C        4.281045    0.019916    1.323817
H        4.688082   -0.905927    0.910237
H        5.115889    0.664980    1.632072
H        3.713279   -0.211869    2.231583

29
Ni-G-t_124, G=-1393.442208 a.u.
C        3.766869   -1.681528   -0.098066
C        4.530062   -0.518035    0.164991
C        4.055536    0.751475    0.403888
C        2.401390   -1.837451   -0.183329
C        2.708459    1.185533    0.439083
C        1.323256   -0.897920   -0.054340
C        1.526774    0.503881    0.211645
H        4.343274   -2.590162   -0.253644
H        5.608688   -0.650119    0.186173
H        4.794386    1.523113    0.602469
H        2.065320   -2.848800   -0.395867
H        2.594990    2.237861    0.690857
S       -0.244150   -1.569812   -0.236549
S        0.028376    1.521858    0.396338
C        0.215936    2.735206   -0.976850
H        0.270437    2.222861   -1.937787
H       -0.678516    3.359454   -0.934195
H        1.101611    3.349357   -0.805807
Ni      -1.667745    0.220483   -0.128533
C       -3.396792   -0.564393   -1.080736
C       -3.475117   -0.990251    0.223621
H       -2.940100   -1.190644   -1.843707
H       -3.981130    0.282723   -1.427243
H       -2.463700    1.466790   -0.097365
H       -3.032656   -1.953715    0.477487
C       -4.310901   -0.351684    1.292199
H       -4.706014    0.618404    0.980733
H       -5.153979   -1.017109    1.524729
H       -3.746194   -0.225269    2.222842

23
Ni-G-t_125, G=-1377.125363 a.u.
C        2.797171   -1.506104    0.133865
C        1.664155   -0.704081    0.029221
C        1.690090    0.694922    0.008667
C        2.971968    1.280366    0.100387
C        4.121967    0.506178    0.205471
C        4.043768   -0.890749    0.223192
H        2.702233   -2.587046    0.143848
H        3.042083    2.363954    0.087195
H        5.089349    0.996101    0.273930
H        4.940589   -1.497086    0.304695
S        0.270384    1.748754   -0.115798
Cl       0.082414   -1.524247   -0.085681
Ni      -1.408879    0.354459   -0.242776
C       -3.083025   -0.652528   -1.011354
C       -3.166616   -0.716133    0.361791
H       -2.634496   -1.459663   -1.585787
H       -3.653425    0.080591   -1.574769
H       -2.141441    1.593794   -0.351160
H       -2.736985   -1.584041    0.863654
C       -4.047079    0.154170    1.216878
H       -4.436089    1.008937    0.656863
H       -4.897372   -0.435816    1.587593
H       -3.507418    0.531312    2.092331

27
Ni-G-t_126, G=-1355.005671 a.u.
C       -1.654294    0.581538   -0.197524
C       -1.727463   -0.789721    0.113950
C       -3.012850   -1.355666    0.232352
C       -4.157612   -0.588013    0.042630
C       -4.064072    0.771232   -0.277733
C       -2.804823    1.352874   -0.401496
H       -3.097450   -2.412026    0.470193
H       -5.134185   -1.056108    0.136765
H       -4.958643    1.365492   -0.438243
H       -2.706939    2.403420   -0.662214
S       -0.044506    1.361109   -0.333112
S       -0.303740   -1.823254    0.356645
C        0.119922    2.060603    1.361291
H        0.041437    1.261208    2.100478
H        1.097630    2.543832    1.432914
H       -0.663918    2.804812    1.517367
Ni       1.371340   -0.529446   -0.200405
C        2.984295    0.090868   -1.401956
C        3.220833    0.585268   -0.139999
H        2.490437    0.697709   -2.156697
H        3.469842   -0.815696   -1.750200
H        2.089291   -1.791417   -0.037268
H        2.889768    1.600663    0.079601
C        4.164732   -0.021706    0.862734
H        4.449650   -1.038450    0.579414
H        5.075635    0.590010    0.933650
H        3.719868   -0.058304    1.863558

27
Ni-G-t_127, G=-1416.768765 a.u.
C        2.752628   -1.691615    0.341693
C        1.642417   -0.883835    0.121453
C        1.758206    0.475831   -0.179550
C        3.043114    1.026612   -0.281236
C        4.168206    0.235468   -0.053015
C        4.022766   -1.117700    0.257698
H        2.629523   -2.744515    0.570841
H        3.156723    2.073305   -0.547607
H        5.157234    0.674949   -0.131150
H        4.896969   -1.738176    0.426887
S        0.337094    1.531191   -0.508161
C        0.238994    2.528763    1.040364
H        1.149382    3.125283    1.121488
H       -0.624612    3.187514    0.927741
H        0.119659    1.886241    1.913277
Cl       0.036024   -1.648043    0.220165
Ni      -1.434353    0.157965   -0.367333
C       -3.141728   -0.880244   -1.048204
C       -3.279199   -0.836403    0.318700
H       -2.664124   -1.728327   -1.535945
H       -3.692612   -0.197188   -1.689313
H       -2.191751    1.349182   -0.671528
H       -2.858763   -1.656232    0.903829
C       -4.159733    0.115621    1.072274
H       -4.533431    0.923249    0.437893
H       -5.019008   -0.442711    1.468617
H       -3.643219    0.547106    1.936989

29
Ni-G-t_128, G=-685.716807 a.u.
C       -3.039282    1.046492    0.265474
C       -0.715023    2.053364    0.159859
C       -3.432491   -0.246155    0.164130
C       -1.183465   -0.262224   -0.037459
H       -4.417967   -0.684115    0.206028
N       -2.285874   -1.026486   -0.020800
N       -1.652187    1.021812    0.140010
C       -2.322144   -2.484166   -0.172444
H       -2.744341   -2.934953    0.729235
H       -2.936404   -2.745377   -1.037700
H       -1.303269   -2.837076   -0.321341
H       -1.094414    3.067363    0.285358
H       -3.604789    1.954041    0.411275
N        0.513014    1.732034    0.027167
C        1.524506    2.786028    0.036162
H        2.200874    2.631024    0.882338
H        2.111419    2.729592   -0.885354
H        1.083113    3.785673    0.115031
Ni       0.696983   -0.321631   -0.228293
C        2.664216   -0.513043   -1.092651
C        2.871133   -0.531178    0.256990
H        2.712515    0.415205   -1.657698
H        2.645684   -1.432241   -1.671093
H        0.574842   -1.760291   -0.408017
H        3.043718    0.417478    0.766018
C        3.085404   -1.761976    1.088330
H        2.891230   -2.676428    0.522382
H        4.127087   -1.780473    1.436826
H        2.453362   -1.758116    1.983934

25
Ni-G-t_129, G=-666.307901 a.u.
C        3.019017   -0.965066    0.283663
C        0.768311   -2.141610    0.152312
C        3.298957    0.353303    0.187525
C        1.053427    0.199015   -0.034266
H        4.243451    0.873840    0.237878
N        2.088609    1.041161   -0.006075
N        1.628588   -1.056841    0.145740
C        2.008331    2.499096   -0.155673
H        2.399996    2.978503    0.744811
H        2.595103    2.807355   -1.024400
H        0.963803    2.770655   -0.297536
O       -0.434472   -1.952084    0.006578
H        1.209136   -3.134040    0.289175
H        3.656805   -1.823022    0.432756
Ni      -0.822238    0.088447   -0.243312
C       -2.781901   -0.064971   -1.091536
C       -2.982368   -0.123578    0.258933
H       -2.620789   -0.973561   -1.669451
H       -2.967892    0.848208   -1.650450
H       -0.898278    1.523244   -0.401451
H       -2.920598   -1.100476    0.741950
C       -3.452562    1.011218    1.118935
H       -3.461927    1.960911    0.577917
H       -4.473200    0.796051    1.463657
H       -2.834810    1.117806    2.018237

25
Ni-G-t_130, G=-989.266235 a.u.
C       -3.160680    0.673859    0.246731
C       -1.116069    2.100691    0.162705
C       -3.313904   -0.662905    0.155473
C       -1.082871   -0.296577   -0.030810
H       -4.204250   -1.272068    0.193629
N       -2.040477   -1.231747   -0.013102
N       -1.782454    0.903470    0.132403
C       -1.850862   -2.680490   -0.147015
H       -2.213655   -3.176705    0.756707
H       -2.410400   -3.038041   -1.015022
H       -0.789862   -2.879832   -0.280590
H       -1.743839    2.981431    0.285855
H       -3.876853    1.470280    0.379109
S        0.517242    2.194607    0.022143
Ni       0.798712   -0.189165   -0.230464
C        2.765829   -0.313471   -1.125994
C        3.013443   -0.151584    0.207558
H        2.706818    0.544696   -1.793071
H        2.822124   -1.292287   -1.593431
H        0.790678   -1.634454   -0.379369
H        3.116927    0.862834    0.594830
C        3.342977   -1.253687    1.169386
H        3.206148   -2.242342    0.723794
H        4.391406   -1.152221    1.481434
H        2.738294   -1.185476    2.081501

28
Ni-G-t_131, G=-668.501753 a.u.
C        1.726165    0.598186    0.118956
C        3.103456    0.447801    0.253774
C        3.646774   -0.839534    0.193897
C        2.792155   -1.920128   -0.000739
C        1.418808   -1.682575   -0.126010
N        0.889528   -0.457278   -0.065352
H        4.716894   -0.989236    0.295651
H        3.735962    1.317559    0.399729
H        3.169203   -2.935493   -0.056746
H        0.728211   -2.505916   -0.280934
C        1.054847    1.899559    0.152132
H        1.643088    2.807569    0.299150
N       -0.219883    1.940761    0.001319
C       -0.926824    3.220440    0.020893
H       -1.453358    3.344440   -0.929227
H       -1.675736    3.195793    0.817008
H       -0.239278    4.057820    0.179739
Ni      -1.041108    0.211049   -0.242675
C       -2.003433   -1.464828   -1.084555
C       -2.097098   -1.634009    0.274467
H       -1.185186   -1.899839   -1.654577
H       -2.848284   -1.098253   -1.660452
H       -2.335442    0.860809   -0.374893
H       -1.297767   -2.169717    0.788172
C       -3.316066   -1.353593    1.103134
H       -4.077212   -0.806259    0.542306
H       -3.743380   -2.310644    1.433268
H       -3.066909   -0.790301    2.009252

26
Ni-G-t_132, G=-630.000513 a.u.
C       -1.966623    0.529674    0.141459
C       -3.340533    0.255724    0.248916
C       -3.477228   -1.130586    0.081677
C       -2.184597   -1.644037   -0.121841
N       -1.274247   -0.648147   -0.085137
H       -4.128835    0.977050    0.425582
H       -4.395209   -1.703500    0.102806
H       -1.880248   -2.668245   -0.290887
C       -1.168929    1.696131    0.206694
H       -1.626113    2.676492    0.370920
N        0.124301    1.577295    0.062913
C        0.952848    2.766626    0.117292
H        0.353702    3.680239    0.232618
H        1.655528    2.716538    0.960018
H        1.547992    2.866382   -0.799838
Ni       0.583755   -0.396561   -0.255295
C        2.490662   -0.192034   -1.077008
C        2.636813   -0.277576    0.287824
H        2.416404    0.771212   -1.574702
H        2.672389   -1.052236   -1.714310
H        0.709808   -1.839547   -0.490194
H        2.643252    0.646133    0.864558
C        3.079122   -1.506945    1.033708
H        3.044645   -2.396877    0.399950
H        4.109979   -1.369276    1.390936
H        2.451973   -1.686541    1.914038

24
Ni-G-t_133, G=-649.085941 a.u.
C       -1.670217    0.781146    0.131778
C       -3.051117    0.847954    0.274272
C       -3.788836   -0.339957    0.190341
C       -3.110445   -1.532961   -0.032308
C       -1.713466   -1.521887   -0.167258
N       -1.005989   -0.390833   -0.086425
H       -4.868689   -0.326176    0.296904
H       -3.536797    1.803601    0.446009
H       -3.641539   -2.476060   -0.104669
H       -1.154331   -2.432645   -0.343264
C       -0.783311    1.950239    0.197997
H       -1.205767    2.949146    0.368310
O        0.434563    1.805338    0.061153
Ni       0.916581   -0.144065   -0.261406
C        2.828418    0.158755   -1.054396
C        2.996762    0.137388    0.309580
H        2.645536    1.097222   -1.575055
H        3.093589   -0.699148   -1.666025
H        1.144930   -1.556924   -0.490490
H        2.879463    1.078103    0.850196
C        3.536591   -1.016107    1.100188
H        3.601141   -1.930518    0.505402
H        4.544367   -0.756328    1.452872
H        2.932962   -1.210749    1.993763

26
Ni-G-t_134, G=-650.235075 a.u.
C        1.547044    1.558285    0.168706
H        2.276646    2.355988    0.316517
N        0.288887    1.816046    0.017226
C       -0.176538    3.204551    0.040324
H       -0.669809    3.431055   -0.908838
H       -0.911942    3.321274    0.840995
H        0.653710    3.900559    0.198881
C        2.014965    0.206145    0.144086
C        3.223285   -0.426526    0.252761
O        1.018422   -0.742366   -0.045993
C        2.971494   -1.827430    0.124189
H        4.181880    0.050512    0.404884
C        1.630982   -1.973283   -0.055176
H        3.700278   -2.624589    0.160476
H        0.984093   -2.825114   -0.197886
Ni      -0.848783    0.283974   -0.239693
C       -2.034878   -1.205490   -1.109616
C       -2.175302   -1.369578    0.247487
H       -1.281519   -1.756666   -1.669904
H       -2.804856   -0.712329   -1.696955
H       -1.985283    1.153100   -0.360624
H       -1.469451   -2.023297    0.764002
C       -3.351631   -0.919700    1.062998
H       -4.014681   -0.258686    0.499605
H       -3.922845   -1.806040    1.371650
H       -3.036390   -0.412290    1.981412

28
Ni-G-t_135, G=-955.090713 a.u.
C        1.828995    0.501879    0.136165
C        3.198592    0.253801    0.273725
C        3.677261   -1.054439    0.192538
C        2.770915   -2.085991   -0.028427
C        1.416440   -1.767561   -0.152781
N        0.938314   -0.519737   -0.070414
H        4.738384   -1.257731    0.297421
H        3.877330    1.083786    0.438838
H        3.090104   -3.119459   -0.104523
H        0.690565   -2.554700   -0.326712
C        1.291474    1.857150    0.192742
H        1.977524    2.682766    0.361614
C       -0.978512    3.726398    0.043165
H       -1.479232    3.971257   -0.898893
H       -1.708513    3.817745    0.853704
H       -0.152993    4.422668    0.211920
P       -0.360365    2.005674   -0.028341
Ni      -1.061623   -0.025790   -0.272141
C       -1.966800   -1.813652   -1.051187
C       -2.032452   -1.957535    0.308987
H       -1.131552   -2.208045   -1.625985
H       -2.834084   -1.491838   -1.621031
H       -2.391104    0.560858   -0.416707
H       -1.197647   -2.432980    0.825291
C       -3.246557   -1.699803    1.151403
H       -4.042558   -1.208643    0.586563
H       -3.625003   -2.660167    1.527966
H       -3.004655   -1.091841    2.030515

24
Ni-G-t_136, G=-972.045839 a.u.
C       -1.799060    0.663654    0.113756
C       -3.190600    0.600983    0.230176
C       -3.831043   -0.639131    0.153484
C       -3.052458   -1.772956   -0.038738
C       -1.659923   -1.641478   -0.151041
N       -1.036859   -0.458251   -0.077349
H       -4.910320   -0.709374    0.242189
H       -3.757034    1.514504    0.379060
H       -3.496503   -2.760317   -0.105818
H       -1.031467   -2.508538   -0.305267
C       -1.105539    1.933924    0.192135
H       -1.716383    2.824464    0.338123
S        0.524524    2.088031    0.073214
Ni       0.902361   -0.246489   -0.250966
C        2.839806   -0.221807   -1.093702
C        3.042382   -0.169325    0.264315
H        2.780612    0.689634   -1.685629
H        2.970882   -1.149752   -1.642615
H        1.030651   -1.683963   -0.457039
H        3.097245    0.811124    0.739013
C        3.424326   -1.332126    1.129625
H        3.337328   -2.285135    0.602126
H        4.467353   -1.201344    1.449921
H        2.819809   -1.370786    2.042938

22
Ni-G-t_137, G=-610.605857 a.u.
C       -1.888830    0.640234    0.171773
C       -3.264114    0.333465    0.282493
C       -3.372729   -1.040840    0.078846
C       -2.063159   -1.527211   -0.149660
N       -1.174553   -0.526846   -0.094073
H       -4.064150    1.034189    0.485292
H       -4.277278   -1.634890    0.090016
H       -1.747595   -2.543256   -0.347749
C       -1.103912    1.799733    0.260913
H       -1.557067    2.778557    0.464556
O        0.153525    1.736685    0.105321
Ni       0.669406   -0.182378   -0.262549
C        2.532960    0.306352   -1.053393
C        2.676671    0.214288    0.310099
H        2.282403    1.255810   -1.520036
H        2.859848   -0.495635   -1.709118
H        0.938107   -1.596187   -0.531480
H        2.492176    1.111055    0.901062
C        3.301515   -0.943656    1.037226
H        3.425588   -1.812134    0.384660
H        4.289254   -0.647696    1.418419
H        2.698602   -1.242971    1.901904

22
Ni-G-t_138, G=-933.574740 a.u.
C       -2.029001    0.447721    0.139856
C       -3.362720   -0.050112    0.228279
C       -3.285961   -1.421529    0.058739
C       -1.910040   -1.728574   -0.130120
N       -1.159761   -0.624598   -0.082268
H       -4.249278    0.548100    0.395996
H       -4.099295   -2.135063    0.064395
H       -1.459545   -2.697816   -0.297067
C       -1.507638    1.726265    0.233446
H       -2.181690    2.564456    0.403074
S        0.153413    2.032550    0.091295
Ni       0.695424   -0.279996   -0.252679
C        2.598120   -0.040436   -1.102911
C        2.763527   -0.009498    0.260643
H        2.457585    0.876503   -1.669494
H        2.816759   -0.938264   -1.673202
H        0.892996   -1.727256   -0.460771
H        2.724973    0.955673    0.763509
C        3.253787   -1.159426    1.095730
H        3.250593   -2.097578    0.534359
H        4.279471   -0.954105    1.434072
H        2.638831   -1.289844    1.993321

22
Ni-G-t_139, G=-630.812894 a.u.
C       -1.961751    0.661030    0.180126
C       -3.295763    0.350789    0.280668
C       -3.414597   -1.054331    0.082894
C       -2.155361   -1.537070   -0.128707
O       -1.248904   -0.513408   -0.074086
H       -4.098373    1.050476    0.473230
H       -4.324356   -1.637766    0.095407
H       -1.747136   -2.517462   -0.322041
C       -1.122140    1.814094    0.255236
H       -1.569236    2.794783    0.452614
O        0.110489    1.706730    0.096902
Ni       0.732968   -0.171713   -0.274053
C        2.578215    0.268921   -1.060162
C        2.753728    0.217901    0.311802
H        2.341598    1.212090   -1.549879
H        2.915586   -0.544704   -1.696280
H        1.082927   -1.557072   -0.540655
H        2.577993    1.134752    0.876756
C        3.395532   -0.909133    1.061008
H        3.512662   -1.804315    0.445690
H        4.390397   -0.578779    1.391852
H        2.834981   -1.163803    1.967078

22
Ni-G-t_140, G=-953.785779 a.u.
C        1.401527   -1.957935   -0.064391
C        2.757370   -2.002876    0.105208
C        3.191756   -0.660528    0.241593
C        2.073140    0.147373    0.148013
O        0.956030   -0.667344   -0.041514
H        0.649853   -2.719697   -0.207952
H        3.367375   -2.894842    0.127993
H        4.205971   -0.313951    0.389249
C        1.848415    1.533246    0.193502
H        2.719294    2.170015    0.343920
S        0.355982    2.257557    0.031618
Ni      -0.890808    0.420374   -0.244698
C       -2.160907   -1.031231   -1.096947
C       -2.321907   -1.170115    0.260528
H       -1.441325   -1.636438   -1.646012
H       -2.890296   -0.492155   -1.695984
H       -1.984158    1.341328   -0.377275
H       -1.663802   -1.861793    0.791072
C       -3.466817   -0.627620    1.063486
H       -4.083927    0.064563    0.485585
H       -4.095662   -1.467849    1.388711
H       -3.120113   -0.123706    1.972509

33
Ni-G-t_141, G=-800.812812 a.u.
C        2.679667    0.523678    0.124263
C        1.006113   -1.329120    0.008386
C        2.067543   -2.229715    0.132813
C        3.397978   -1.753445    0.248601
C        3.737117   -0.414079    0.248603
C        2.509176    1.897680    0.071123
C        0.435110    0.992125   -0.103940
H        1.870308   -3.294154    0.141246
H        4.191787   -2.490757    0.342997
H        4.762775   -0.077065    0.338740
H        3.229442    2.698715    0.118366
N        1.149106    2.142236   -0.067105
N        1.382257    0.019144    0.013464
C        0.576165    3.478048   -0.159342
H        0.801186    4.045964    0.748947
H        0.991494    4.004107   -1.024603
H       -0.502359    3.374150   -0.272606
N       -0.315207   -1.483550   -0.121097
C       -0.787903   -2.854040   -0.161537
H       -1.870024   -2.872805   -0.318752
H       -0.329333   -3.428342   -0.982642
H       -0.580870   -3.399474    0.773996
Ni      -1.295010    0.258973   -0.243505
C       -3.162640   -0.422524   -0.986750
C       -3.232404   -0.473621    0.381456
H       -2.847869   -1.283820   -1.569097
H       -3.605602    0.401114   -1.538762
H       -1.815559    1.639407   -0.343898
H       -2.933477   -1.392023    0.883527
C       -3.934214    0.537023    1.247209
H       -4.187947    1.440630    0.686488
H       -4.861227    0.100849    1.647446
H       -3.315795    0.825389    2.104596

37
Ni-G-t_142, G=-840.481119 a.u.
C        2.717191    0.674358    0.040464
C        1.174632   -1.235914    0.012290
C        2.234693   -2.086489   -0.010768
C        3.576713   -1.568269   -0.016784
C        3.822288   -0.223844    0.018737
C        2.508455    2.036545    0.048863
C        0.450570    1.079641    0.004834
H        2.075250   -3.158511   -0.013662
H        4.402684   -2.270771   -0.041608
H        4.831769    0.171521    0.021771
H        3.212733    2.853334    0.063147
N        1.142274    2.245088    0.026047
N        1.425787    0.121798    0.023959
C        0.544146    3.582759    0.027255
H        0.786198    4.092074    0.963596
H        0.936019    4.157163   -0.815596
H       -0.534890    3.477789   -0.067367
N       -0.241459   -1.545099    0.078431
C       -0.621795   -2.558974   -0.941631
H       -0.120135   -3.518600   -0.768972
H       -1.699999   -2.723953   -0.887580
H       -0.361301   -2.189139   -1.935320
C       -0.562664   -2.043817    1.453353
H       -1.634299   -2.235658    1.525790
H       -0.021193   -2.972243    1.669841
H       -0.285531   -1.284183    2.187316
Ni      -1.274053    0.365079   -0.188828
C       -3.088497   -0.071837   -1.270111
C       -3.371092   -0.346559    0.038278
H       -2.756489   -0.851762   -1.951352
H       -3.379213    0.870378   -1.724871
H       -1.723254    1.739822   -0.282860
H       -3.234616   -1.370432    0.386454
C       -4.090912    0.571020    0.986097
H       -4.203327    1.576152    0.572053
H       -5.090951    0.165689    1.191664
H       -3.574554    0.644899    1.950403

29
Ni-G-t_143, G=-781.428979 a.u.
C        2.615705    0.347862    0.127064
C        0.885944   -1.459825   -0.036797
C        1.909506   -2.392629    0.058535
C        3.257690   -1.958212    0.184049
C        3.639184   -0.631976    0.220882
C        2.477906    1.726840    0.115508
C        0.380548    0.878317   -0.078671
H        1.661292   -3.446727    0.033401
H        4.028981   -2.721339    0.254506
H        4.676603   -0.334619    0.317463
H        3.215438    2.510462    0.184556
N        1.121702    2.006818   -0.009887
N        1.305694   -0.122595    0.005219
C        0.572239    3.355324   -0.060381
H        0.812685    3.892998    0.862020
H        0.990637    3.898263   -0.913443
H       -0.508885    3.274225   -0.169109
O       -0.386126   -1.605337   -0.159161
Ni      -1.340939    0.134484   -0.245746
C       -3.117547   -0.707609   -1.054674
C       -3.191636   -0.854928    0.304034
H       -2.659552   -1.477152   -1.670127
H       -3.659909    0.082012   -1.567141
H       -1.937250    1.478858   -0.306027
H       -2.745135   -1.745697    0.743479
C       -4.017074    0.002590    1.222324
H       -4.388713    0.897129    0.714481
H       -4.878065   -0.572371    1.592458
H       -3.439378    0.317015    2.099085

37
Ni-G-t_144, G=-1127.110891 a.u., freq(imag)=i65.44
C        2.583869    1.302899    0.044072
C        1.605905   -0.949832    0.050828
C        2.860802   -1.475923    0.125981
C        4.017883   -0.625611    0.165194
C        3.886733    0.734584    0.124370
C        2.042456    2.568042   -0.015784
C        0.289767    1.120630   -0.061735
H        2.989930   -2.552838    0.155937
H        5.001819   -1.077864    0.226672
H        4.749104    1.391658    0.151349
H        2.521539    3.534128   -0.017904
N        0.673586    2.425266   -0.078227
N        1.479227    0.436161    0.012601
C       -0.239803    3.570193   -0.160894
H       -0.954992    3.530513    0.661287
H        0.348775    4.485730   -0.091478
H       -0.776343    3.549173   -1.110744
C        0.058695   -2.897334   -1.462201
H        0.877797   -3.613924   -1.347229
H       -0.881566   -3.451524   -1.549822
H        0.207214   -2.324186   -2.381640
C       -0.085031   -2.872176    1.441687
H       -1.031265   -3.423307    1.445846
H        0.738339   -3.592873    1.419545
H       -0.023953   -2.284354    2.361849
P       -0.046637   -1.747736   -0.022088
Ni      -1.355318    0.180398   -0.121171
C       -3.199270   -0.878287   -0.559582
C       -3.538624   -0.081281    0.499732
H       -2.932252   -1.918415   -0.407370
H       -3.452258   -0.585384   -1.577336
H       -1.911580    1.526748   -0.217535
H       -3.375196   -0.476375    1.504476
C       -4.388796    1.156481    0.425408
H       -4.437064    1.561092   -0.588772
H       -5.407634    0.885948    0.737018
H       -4.039170    1.936642    1.106891

29
Ni-G-t_145, G=-1104.401705 a.u.
C        2.649400    0.652218    0.108659
C        1.269120   -1.401323    0.008901
C        2.429775   -2.136440    0.112927
C        3.697987   -1.497091    0.212527
C        3.829224   -0.128964    0.212266
C        2.323427    1.992447    0.071321
C        0.358361    0.854051   -0.082764
H        2.360113   -3.217747    0.116034
H        4.585881   -2.118351    0.290909
H        4.794090    0.359362    0.288014
H        2.949700    2.869233    0.116318
N        0.948337    2.078452   -0.043990
N        1.417213   -0.014509    0.011585
C        0.249160    3.356553   -0.111152
H        0.423658    3.923305    0.808612
H        0.615227    3.932568   -0.966416
H       -0.814555    3.154983   -0.226212
S       -0.365822   -1.963586   -0.128169
Ni      -1.379082    0.126388   -0.228560
C       -3.269740   -0.451285   -1.055219
C       -3.342978   -0.709709    0.287336
H       -2.956407   -1.220596   -1.755423
H       -3.699165    0.451826   -1.478005
H       -1.900434    1.511453   -0.276614
H       -3.063346   -1.700473    0.640397
C       -4.002213    0.182632    1.302194
H       -4.232690    1.166909    0.885019
H       -4.937389   -0.280106    1.649176
H       -3.365230    0.320018    2.183418

33
Ni-G-t_146, G=-1144.054812 a.u.
C       -2.646913    0.870196   -0.105193
C       -1.371399   -1.211168   -0.279243
C       -2.522702   -1.891603   -0.534405
C       -3.782059   -1.202817   -0.559491
C       -3.847657    0.146963   -0.348632
C       -2.291840    2.180643    0.131394
C       -0.361623    0.984112    0.156384
H       -2.482308   -2.959202   -0.719642
H       -4.685067   -1.770642   -0.754865
H       -4.791223    0.681070   -0.368518
H       -2.901376    3.067898    0.197887
N       -0.923743    2.214227    0.284530
N       -1.431972    0.160602   -0.076662
C       -0.174589    3.453250    0.524024
H        0.374696    3.735391   -0.376664
H       -0.881990    4.241150    0.784984
H        0.525369    3.301315    1.345330
S        0.277624   -1.886975   -0.207770
C        0.273484   -2.679848    1.457446
H       -0.450610   -3.495853    1.465030
H        1.276295   -3.088506    1.604427
H        0.047394   -1.948986    2.235108
Ni       1.372957    0.235192    0.162578
C        3.352032   -0.343421    0.796385
C        3.378130   -0.426075   -0.568056
H        3.140760   -1.218667    1.407217
H        3.752525    0.521783    1.316519
H        1.829754    1.594580    0.372775
H        3.135688   -1.382238   -1.032942
C        3.915260    0.627489   -1.492086
H        4.130095    1.561701   -0.966960
H        4.844534    0.261410   -1.949681
H        3.219938    0.833900   -2.314116

28
Ni-G-t_147, G=-1148.928492 a.u.
C        3.696571   -1.568624    0.200773
C        2.345390   -1.909197    0.109895
C        1.257084   -1.044664    0.009459
C        4.312003   -0.310308    0.216468
C        1.223620    0.346182   -0.025250
C        3.722313    0.949481    0.143702
C        2.364650    1.268185    0.036590
H        4.371497   -2.417991    0.269969
H        2.114117   -2.969841    0.117763
H        5.395474   -0.320807    0.296027
H        4.400798    1.799316    0.173229
C        0.428491    2.391438   -0.132855
H       -0.335177    3.152654   -0.208532
C        1.798293    2.560031   -0.036036
H        2.335142    3.498444   -0.019340
N        0.073328    1.067222   -0.126411
Cl      -0.333347   -1.828388   -0.090644
Ni      -1.645742    0.264393   -0.246515
C       -3.455850   -0.454781   -1.001953
C       -3.556901   -0.552910    0.366205
H       -3.113785   -1.296396   -1.601825
H       -3.932480    0.358945   -1.542077
H       -2.230858    1.571742   -0.336356
H       -3.231507   -1.481270    0.839825
C       -4.304178    0.398046    1.255131
H       -4.596672    1.310158    0.728940
H       -5.212831   -0.102009    1.617453
H       -3.718254    0.668834    2.140390

28
Ni-G-t_148, G=-1148.962034 a.u.
C        2.237102   -2.187164    0.137069
C        1.195613   -1.297153    0.026785
C        1.385306    0.104418   -0.000011
C        2.730733    0.582253    0.093131
C        3.801570   -0.342462    0.206723
C        3.560539   -1.696969    0.228207
H        2.044535   -3.254625    0.153461
C        2.935711    1.983655    0.066773
H        4.815293    0.040108    0.276088
H        4.379716   -2.402875    0.314811
C        1.856559    2.829772   -0.045707
C        0.564277    2.283173   -0.132527
H        3.947390    2.373388    0.135510
H        1.976740    3.906951   -0.069615
H       -0.296985    2.931786   -0.222590
N        0.317520    0.969571   -0.111438
Cl      -0.458882   -1.912136   -0.089040
Ni      -1.491473    0.260639   -0.246518
C       -3.356896   -0.302939   -1.020407
C       -3.483002   -0.413594    0.345072
H       -3.073487   -1.159383   -1.629338
H       -3.764198    0.553048   -1.551632
H       -2.012092    1.595562   -0.339693
H       -3.236182   -1.370408    0.808251
C       -4.159892    0.581559    1.240316
H       -4.373071    1.522031    0.726194
H       -5.109047    0.149184    1.585862
H       -3.564731    0.789354    2.136409

28
Ni-G-t_149, G=-788.569350 a.u.
C        3.411775   -1.844862    0.155957
C        2.036645   -2.062764    0.050469
C        1.059882   -1.083559   -0.027141
C        4.136365   -0.643251    0.209370
C        1.154537    0.298243   -0.023527
C        3.675403    0.672017    0.170829
C        2.353477    1.123746    0.067235
H        4.012042   -2.749606    0.203927
H        1.681486   -3.088763    0.025126
H        5.213410   -0.758613    0.292713
H        4.436001    1.447655    0.227677
C        0.496058    2.386194   -0.081681
H       -0.212262    3.201191   -0.140766
C        1.877276    2.454437    0.025970
H        2.476101    3.353639    0.069428
N        0.052807    1.091506   -0.111166
F       -0.239411   -1.534373   -0.127636
Ni      -1.623380    0.229756   -0.254345
C       -3.309278   -0.704283   -1.015280
C       -3.406660   -0.790919    0.354401
H       -2.844720   -1.502026   -1.593915
H       -3.885623    0.027097   -1.576108
H       -2.301215    1.487970   -0.331779
H       -2.950143   -1.654605    0.844181
C       -4.287444    0.059917    1.222595
H       -4.701880    0.912212    0.678345
H       -5.119839   -0.556115    1.589146
H       -3.751881    0.426123    2.105415

28
Ni-G-t_150, G=-788.602253 a.u.
C        1.854451   -2.358028    0.081943
C        0.947747   -1.341855   -0.013029
C        1.292861    0.021170   -0.005056
C        2.673393    0.354377    0.109905
C        3.626796   -0.694283    0.210108
C        3.225940   -2.013102    0.196244
H        1.527899   -3.392251    0.069200
C        2.999512    1.734390    0.115069
H        4.678621   -0.440403    0.297658
H        3.959984   -2.808094    0.272644
C        1.997417    2.675337    0.011274
C        0.656861    2.256315   -0.098806
H        4.039278    2.037085    0.200471
H        2.217942    3.736875    0.012028
H       -0.146210    2.978224   -0.182386
N        0.304201    0.971105   -0.106979
F       -0.407220   -1.610262   -0.128645
Ni      -1.468725    0.235065   -0.259929
C       -3.242705   -0.536741   -1.024291
C       -3.354703   -0.627556    0.343632
H       -2.844668   -1.366114   -1.607499
H       -3.750251    0.247923   -1.579307
H       -2.058309    1.539242   -0.345072
H       -2.973656   -1.529860    0.827156
C       -4.155617    0.292750    1.216322
H       -4.491567    1.182955    0.678840
H       -5.039714   -0.250244    1.577628
H       -3.591200    0.600816    2.103415

30
Ni-G-t_151, G=-744.649982 a.u.
C        2.701445    1.543228    0.150552
C        1.346532    1.006235    0.028277
C        3.751888    0.679417    0.227629
C        1.251595   -0.440091    0.004904
C        2.372434   -1.336478    0.083147
C        3.612950   -0.777017    0.195645
C        1.770584   -2.660049    0.012599
H        2.282721   -3.611685    0.039640
C        0.425318   -2.454194   -0.095437
H        4.756981    1.079872    0.317245
H        4.514479   -1.380086    0.263341
H       -0.364194   -3.189044   -0.175075
N        0.106442   -1.072683   -0.096729
H        2.873153    2.612112    0.177662
C        0.063357    3.068340   -0.067409
H       -0.409752    3.370388   -1.007555
H       -0.619162    3.349706    0.740850
H        1.013821    3.591900    0.052553
N        0.197455    1.619187   -0.067963
Ni      -1.317218    0.383100   -0.243262
C       -2.940515   -0.703812   -1.053019
C       -3.029550   -0.886000    0.303928
H       -2.379280   -1.397635   -1.675612
H       -3.594439   -0.005317   -1.566884
H       -2.207136    1.529104   -0.355834
H       -2.479654   -1.714861    0.750602
C       -3.981233   -0.168683    1.213209
H       -4.477431    0.666749    0.713348
H       -4.747237   -0.879857    1.552563
H       -3.476878    0.200968    2.113200

32
Ni-G-t_152, G=-783.584993 a.u.
C       -3.333358    1.774179    0.216908
C       -1.971834    1.955099    0.103589
C       -0.925584    0.977063   -0.015568
C       -4.141539    0.605946    0.252903
C       -1.214123   -0.431095   -0.033633
C       -3.739033   -0.708811    0.178238
C       -2.419099   -1.191961    0.047545
H       -3.898836    2.702304    0.294708
H       -5.209744    0.783776    0.351873
H       -4.520716   -1.465950    0.223386
C       -0.631214   -2.554256   -0.157562
H        0.052495   -3.386614   -0.248482
C       -2.005397   -2.558683   -0.034940
H       -2.654421   -3.424349   -0.007306
N       -0.153860   -1.266692   -0.156430
N        0.371596    1.269670   -0.120566
C        0.778227    2.663573   -0.143665
H        0.318674    3.221982   -0.973242
H        0.531167    3.192602    0.789940
H        1.861289    2.729467   -0.275383
H       -1.646761    2.990145    0.108114
Ni       1.503769   -0.389494   -0.257687
C        3.288481    0.422991   -0.957772
C        3.331829    0.445521    0.417652
H        2.936825    1.279517   -1.526485
H        3.810017   -0.346344   -1.519115
H        2.153245   -1.706544   -0.376631
H        2.969914    1.333234    0.934039
C        4.105336   -0.521993    1.271997
H        4.436443   -1.391612    0.698668
H        4.989470   -0.017334    1.688054
H        3.505088   -0.874724    2.117914

32
Ni-G-t_153, G=-783.603192 a.u.
C       -1.792623    2.265890    0.144324
C       -0.843537    1.234043    0.004896
C       -1.364141   -0.110576   -0.006675
C       -2.756415   -0.391469    0.114185
C       -3.664919    0.688002    0.252787
C       -3.165677    1.978473    0.263974
H       -1.469310    3.300473    0.161879
C       -3.131687   -1.756687    0.085336
H       -4.728151    0.489588    0.347435
H       -3.856673    2.812042    0.370081
C       -2.173971   -2.740788   -0.056731
C       -0.820683   -2.376136   -0.172352
H       -4.183415   -2.018502    0.175373
H       -2.444516   -3.791477   -0.082109
H       -0.038502   -3.115241   -0.287788
N       -0.434050   -1.100224   -0.146096
N        0.498200    1.344000   -0.125912
C        1.036438    2.686326   -0.147941
H        0.848582    3.235886    0.790797
H        2.120288    2.661544   -0.297332
H        0.612424    3.293551   -0.965507
Ni       1.362675   -0.402886   -0.269479
C        3.238073    0.186248   -0.961561
C        3.282729    0.211354    0.414153
H        2.987340    1.075292   -1.532806
H        3.666763   -0.642245   -1.516948
H        1.875742   -1.790513   -0.400897
H        3.022354    1.136396    0.924139
C        3.932949   -0.837921    1.273586
H        4.154107   -1.745761    0.706767
H        4.872731   -0.440550    1.684253
H        3.297070   -1.106656    2.124248

36
Ni-G-t_154, G=-823.240366 a.u.
C        3.497650   -1.644550   -0.019732
C        2.114575   -1.840293    0.001790
C        1.091473   -0.886031    0.016140
C        4.252524   -0.463292   -0.008972
C        1.266151    0.495176    0.022058
C        3.806748    0.855386    0.025746
C        2.484563    1.310048    0.041475
H        4.082785   -2.560941   -0.037419
H        1.802874   -2.880043    0.011397
H        5.330545   -0.598559   -0.023763
H        4.574686    1.625958    0.036624
N        0.183802    1.318602    0.018462
C        0.644774    2.603239    0.039036
H       -0.053241    3.428994    0.032734
N       -0.318692   -1.311061    0.078196
C       -0.639572   -2.341027   -0.945326
H       -0.383996   -1.960873   -1.936824
H       -0.110762   -3.285589   -0.772461
H       -1.710973   -2.548768   -0.905498
C       -0.593214   -1.838228    1.450274
H       -0.392342   -1.056198    2.185599
H       -1.641737   -2.132722    1.518494
H        0.029394   -2.713173    1.674349
C        2.031795    2.647490    0.059359
H        2.648705    3.535412    0.076539
Ni      -1.490113    0.493609   -0.198395
C       -3.229312   -0.046069   -1.260658
C       -3.482248   -0.321381    0.060458
H       -2.861905   -0.814882   -1.936346
H       -3.602519    0.859911   -1.728426
H       -2.065633    1.821041   -0.302156
H       -3.283618   -1.331944    0.417304
C       -4.279499    0.547368    0.992933
H       -4.458480    1.539873    0.572455
H       -5.250087    0.069656    1.184221
H       -3.784766    0.661987    1.964149

36
Ni-G-t_155, G=-823.277882 a.u.
C        1.951107   -2.158941   -0.022543
C        1.005762   -1.153788    0.012956
C        1.426604    0.197833    0.016953
C        2.816724    0.514988    0.011347
C        3.760793   -0.543050   -0.030382
C        3.332393   -1.850985   -0.055836
H        1.649384   -3.201273   -0.019125
C        3.176799    1.885540    0.044595
H        4.820250   -0.305215   -0.043832
H        4.052796   -2.661729   -0.091210
C        2.193685    2.849469    0.074949
C        0.841422    2.456628    0.051570
H        4.227738    2.160953    0.044930
H        2.435737    3.905983    0.103233
H        0.049003    3.194053    0.048269
N        0.463353    1.179086    0.020657
N       -0.438022   -1.394750    0.109968
C       -0.890142   -2.419571   -0.867981
H       -0.451904   -3.402974   -0.662668
H       -1.976096   -2.518861   -0.805202
H       -0.611711   -2.107288   -1.876629
C       -0.752984   -1.842460    1.502232
H       -1.826907   -2.012751    1.599216
H       -0.226881   -2.774504    1.741264
H       -0.446428   -1.069525    2.210394
Ni      -1.320996    0.507127   -0.197886
C       -3.104004    0.160911   -1.288883
C       -3.413321   -0.072173    0.027778
H       -2.807022   -0.650227   -1.949165
H       -3.363685    1.098687   -1.770244
H       -1.769700    1.882762   -0.334518
H       -3.332613   -1.093827    0.397052
C       -4.120899    0.890640    0.938604
H       -4.180692    1.892768    0.507408
H       -5.141644    0.525938    1.117464
H       -3.632680    0.956867    1.917640

26
Ni-G-t_156, G=-725.224393 a.u.
C       -2.609324   -1.833475    0.105801
C       -1.286463   -1.208733   -0.000178
C       -3.700594   -1.026809    0.198543
C       -1.270199    0.238165    0.007144
C       -2.426089    1.073523    0.102096
C       -3.635247    0.448027    0.198629
C       -1.877262    2.428197    0.059899
H       -2.427650    3.358021    0.106420
C       -0.521177    2.281786   -0.050855
H       -4.687185   -1.473311    0.277090
H       -4.569327    0.998114    0.276833
H        0.236583    3.050487   -0.113118
N       -0.148384    0.917387   -0.080924
H       -2.682115   -2.915599    0.106252
O       -0.192465   -1.809648   -0.096622
Ni       1.330204   -0.553427   -0.259886
C        2.947139    0.502705   -1.050361
C        3.047932    0.641647    0.316514
H        2.408158    1.235113   -1.648388
H        3.588691   -0.188421   -1.589643
H        2.205826   -1.696587   -0.396037
H        2.523519    1.473791    0.788248
C        3.996194   -0.115269    1.196383
H        4.470597   -0.948115    0.671959
H        4.779144    0.575086    1.540500
H        3.496983   -0.495746    2.094457

28
Ni-G-t_157, G=-764.200365 a.u.
C        3.163966   -1.984601    0.134569
C        1.794760   -2.103827    0.022958
C        0.812247   -1.067435   -0.054103
C        4.011173   -0.845623    0.207292
C        1.145542    0.318242   -0.021496
C        3.670830    0.491284    0.183932
C        2.375263    1.041507    0.080379
H        3.696617   -2.933769    0.174624
H        1.378570   -3.107484   -0.014523
H        5.072190   -1.068289    0.292815
H        4.490018    1.205540    0.252599
C        0.616342    2.451219   -0.059559
H       -0.039585    3.309569   -0.112058
C        1.997038    2.415475    0.053300
H        2.664376    3.265644    0.109788
O       -0.438574   -1.357020   -0.159343
N        0.100173    1.186265   -0.104068
Ni      -1.546726    0.280128   -0.248996
C       -3.208416   -0.697907   -1.030619
C       -3.265253   -0.817119    0.337814
H       -2.705256   -1.452379   -1.629704
H       -3.826052    0.022890   -1.558697
H       -2.285148    1.548434   -0.318174
H       -2.757159   -1.666277    0.793163
C       -4.170996   -0.022579    1.237206
H       -4.614287    0.829415    0.714606
H       -4.981201   -0.668075    1.605649
H       -3.632351    0.351684    2.115002

28
Ni-G-t_158, G=-764.219924 a.u.
C        1.632006   -2.390131    0.062073
C        0.725260   -1.329020   -0.037280
C        1.276338   -0.003617   -0.007136
C        2.673574    0.244739    0.116352
C        3.548020   -0.865827    0.213232
C        3.015313   -2.144119    0.184307
H        1.251115   -3.406624    0.042419
C        3.072436    1.604664    0.131829
H        4.617444   -0.703109    0.308418
H        3.685993   -2.997067    0.258539
C        2.128669    2.607076    0.029248
C        0.764765    2.271802   -0.090584
H        4.128123    1.848899    0.224672
H        2.416857    3.653230    0.038641
H       -0.003660    3.030610   -0.174561
N        0.355601    1.006620   -0.106771
O       -0.573318   -1.445270   -0.156496
Ni      -1.418135    0.276499   -0.259698
C       -3.192917   -0.509578   -1.031013
C       -3.261215   -0.623090    0.336526
H       -2.771011   -1.313390   -1.627850
H       -3.724707    0.277714   -1.557318
H       -2.027173    1.625915   -0.345811
H       -2.840783   -1.519308    0.789311
C       -4.064582    0.271459    1.237933
H       -4.411894    1.167366    0.716317
H       -4.939555   -0.278686    1.612978
H       -3.481634    0.582150    2.112220

32
Ni-G-t_159, G=-803.831809 a.u.
C       -3.457300    1.679342    0.222671
C       -2.083918    1.909419    0.117308
C       -1.060478    0.964431    0.001720
C       -4.194852    0.487193    0.244039
C       -1.206712   -0.428665   -0.030695
C       -3.730476   -0.821479    0.163373
C       -2.404736   -1.252501    0.040760
H       -4.053272    2.585281    0.302072
H       -5.270679    0.606327    0.336050
H       -4.482980   -1.606276    0.199055
O        0.263717    1.339568   -0.095600
N       -0.116947   -1.230425   -0.147415
C       -0.560896   -2.526750   -0.155322
H        0.145591   -3.340294   -0.242738
C       -1.938018   -2.587966   -0.043326
H       -2.546566   -3.481460   -0.024207
C        0.614247    2.741614   -0.138502
H        0.327078    3.232592    0.794684
H        1.695952    2.773180   -0.251908
H        0.140546    3.223306   -0.997427
H       -1.793050    2.952821    0.129365
Ni       1.557798   -0.384307   -0.251489
C        3.331883    0.440587   -0.962685
C        3.419669    0.457486    0.409813
H        2.966354    1.301132   -1.520421
H        3.841369   -0.320902   -1.546928
H        2.186393   -1.670412   -0.370583
H        3.057324    1.339159    0.942468
C        4.207218   -0.512397    1.243926
H        4.542360   -1.374888    0.662700
H        5.091388    0.002708    1.643681
H        3.628961   -0.867134    2.104053

32
Ni-G-t_160, G=-803.816869 a.u.
C        3.554857   -1.244073    0.159741
C        2.143034   -1.425848    0.054496
C        1.157699   -0.450842   -0.012067
C        4.208940   -0.046721    0.215884
C        1.119031    0.986270   -0.010888
C        3.650758    1.271612    0.181988
C        2.359585    1.722668    0.087081
H        4.151151   -2.151621    0.197591
H        5.291601   -0.086039    0.295859
H        4.394189    2.063328    0.241726
O       -0.072439   -1.063455   -0.106563
N       -0.074388    1.555367   -0.101040
H        2.250270    2.800364    0.083137
C       -0.173756    3.021347   -0.102504
H       -1.220281    3.305110   -0.170739
H        0.239150    3.448079    0.819978
H        0.356633    3.454271   -0.959805
C        0.133165   -2.430974   -0.102519
C        1.452913   -2.694937   -0.005914
H        1.911953   -3.673347    0.020591
H       -0.753516   -3.041005   -0.175098
Ni      -1.582751    0.384312   -0.242246
C       -3.150367   -0.768262   -1.000423
C       -3.251771   -0.839558    0.369557
H       -2.607880   -1.522219   -1.568005
H       -3.795299   -0.110236   -1.576336
H       -2.468370    1.505655   -0.351066
H       -2.724236   -1.644050    0.885987
C       -4.228291   -0.070341    1.212026
H       -4.720190    0.724806    0.646474
H       -4.997544   -0.762566    1.580929
H       -3.745176    0.366766    2.092714

32
Ni-G-t_161, G=-803.866275 a.u.
C       -1.908232    2.222967    0.155709
C       -0.970188    1.224188    0.022524
C       -1.361925   -0.138930   -0.003208
C       -2.741677   -0.471418    0.109333
C       -3.695028    0.571792    0.247083
C       -3.280391    1.882664    0.268863
H       -1.621895    3.267361    0.176546
C       -3.080495   -1.847043    0.073538
H       -4.747133    0.319252    0.333254
H       -4.005724    2.682831    0.373551
C       -2.090080   -2.794990   -0.066345
C       -0.748784   -2.382440   -0.170396
H       -4.123229   -2.140372    0.156215
H       -2.320426   -3.854012   -0.098093
H        0.048868   -3.105930   -0.281019
N       -0.388704   -1.098693   -0.139235
C        0.873667    2.782109   -0.158518
H        0.641114    3.301398    0.775101
H        1.952300    2.726496   -0.291625
H        0.421394    3.296971   -1.010353
O        0.397651    1.421352   -0.098102
Ni       1.396123   -0.397824   -0.257383
C        3.262673    0.215497   -0.969754
C        3.355772    0.239452    0.401912
H        2.987753    1.102568   -1.537119
H        3.686212   -0.603954   -1.543882
H        1.912934   -1.735333   -0.379432
H        3.087575    1.158874    0.925086
C        4.030648   -0.802501    1.246072
H        4.269989   -1.702753    0.674993
H        4.965202   -0.381646    1.641806
H        3.417595   -1.080720    2.110295

30
Ni-G-t_162, G=-1031.256419 a.u.
C        3.032516    1.111129    0.171497
C        1.627784    0.809318    0.060820
C        3.945223    0.089555    0.222507
C        1.263232   -0.587743    0.014307
C        2.234531   -1.649619    0.062807
C        3.559974   -1.302197    0.169007
C        1.454181   -2.863581   -0.023371
H        1.823222   -3.879570   -0.019808
C        0.148597   -2.462543   -0.112929
H        5.001883    0.323250    0.304986
H        4.339981   -2.057729    0.214485
H       -0.734288   -3.082026   -0.198992
N        0.024193   -1.062311   -0.085158
H        3.365266    2.142815    0.212421
C        0.513486    3.579388   -0.027901
H        1.567226    3.818783    0.133483
H        0.184529    3.997596   -0.986318
H       -0.092587    4.035075    0.762764
P        0.227069    1.776134   -0.034666
Ni      -1.412240    0.338464   -0.242663
C       -3.057886   -0.789546   -1.049933
C       -3.158870   -0.977965    0.302261
H       -2.467967   -1.465112   -1.666532
H       -3.710567   -0.092396   -1.567735
H       -2.301149    1.498545   -0.367886
H       -2.590939   -1.790645    0.756040
C       -4.114921   -0.262374    1.206564
H       -4.622793    0.562214    0.700196
H       -4.871245   -0.977631    1.558778
H       -3.610313    0.121058    2.100969

36
Ni-G-t_163, G=-1109.873127 a.u.
C       -3.741617    1.383645    0.221859
C       -2.378546    1.677819    0.137565
C       -1.286624    0.806416    0.029928
C       -4.396215    0.144300    0.224485
C       -1.337089   -0.587475   -0.016250
C       -3.846612   -1.132314    0.141319
C       -2.498432   -1.489569    0.033665
H       -4.394268    2.250418    0.297334
H       -2.143225    2.739382    0.158616
H       -5.479374    0.187144    0.301758
H       -4.551700   -1.960808    0.161674
N       -0.200643   -1.347306   -0.124596
C       -0.591338   -2.656848   -0.145074
H        0.151420   -3.437287   -0.228618
C        0.427031    2.619241   -1.499612
H        0.215229    2.072932   -2.423289
H       -0.318276    3.410454   -1.370880
H        1.413677    3.085053   -1.593944
C        0.621114    2.551209    1.398878
H        0.539671    1.961476    2.316519
H        1.609100    3.023270    1.379490
H       -0.136853    3.340720    1.411077
C       -1.968537   -2.792136   -0.050890
H       -2.526681   -3.718337   -0.045075
P        0.452673    1.446786   -0.072252
Ni       1.560185   -0.621012   -0.237825
C        3.482329   -0.239248   -1.048149
C        3.567231    0.058060    0.289678
H        3.260980    0.534124   -1.780409
H        3.859007   -1.179008   -1.438753
H        2.039924   -2.005200   -0.341563
H        3.395356    1.088113    0.600176
C        4.133944   -0.852241    1.340664
H        4.276890   -1.868356    0.964761
H        5.105881   -0.458801    1.669037
H        3.492650   -0.892751    2.228756

36
Ni-G-t_164, G=-1109.910661 a.u.
C       -2.196244    2.048026    0.140164
C       -1.189932    1.102178    0.037574
C       -1.524326   -0.280784    0.010660
C       -2.898424   -0.666943    0.094143
C       -3.896769    0.336611    0.197340
C       -3.554962    1.669795    0.219058
H       -1.946953    3.105673    0.161433
C       -3.215249   -2.047283    0.071844
H       -4.937345    0.031062    0.259377
H       -4.322332    2.433114    0.297732
C       -2.202741   -2.971152   -0.029587
C       -0.871597   -2.522409   -0.113094
H       -4.254636   -2.357567    0.134728
H       -2.400986   -4.036917   -0.050329
H       -0.063109   -3.234927   -0.199669
N       -0.521554   -1.232713   -0.095269
C        0.947012    2.555742    1.400541
H        0.782983    1.986668    2.320035
H        1.992548    2.880127    1.374570
H        0.309966    3.445817    1.413831
P        0.591579    1.490806   -0.064829
C        0.770054    2.638127   -1.499987
H        0.152299    3.533805   -1.379211
H        1.816476    2.947683   -1.591543
H        0.478248    2.125503   -2.421055
Ni       1.362218   -0.695732   -0.232903
C        3.312162   -0.622549   -1.084299
C        3.450815   -0.214628    0.220418
H        3.162901    0.101570   -1.882511
H        3.582740   -1.627334   -1.390336
H        1.705216   -2.121779   -0.346500
H        3.418105    0.852424    0.433249
C        3.909313   -1.091834    1.348905
H        3.909361   -2.148352    1.069364
H        4.930388   -0.803948    1.634876
H        3.284560   -0.962598    2.240502

26
Ni-G-t_165, G=-1048.207114 a.u.
C       -2.911955   -1.500522    0.143032
C       -1.524300   -1.075238    0.042686
C       -3.902590   -0.562813    0.202919
C       -1.296764    0.333069    0.015702
C       -2.338408    1.312070    0.073014
C       -3.631659    0.870487    0.168654
C       -1.640812    2.586639    0.007969
H       -2.079996    3.574875    0.025691
C       -0.304263    2.278736   -0.078999
H       -4.937644   -0.880610    0.277900
H       -4.471400    1.558505    0.220592
H        0.534460    2.957821   -0.148468
N       -0.093614    0.897015   -0.069310
H       -3.137577   -2.561277    0.167612
S       -0.199094   -2.099989   -0.046008
Ni       1.374994   -0.484294   -0.237332
C        2.989993    0.648972   -1.063839
C        3.099986    0.833578    0.290441
H        2.404844    1.332107   -1.676633
H        3.641212   -0.043942   -1.588834
H        2.290692   -1.607122   -0.388063
H        2.543553    1.652416    0.748174
C        4.061451    0.115886    1.187230
H        4.566107   -0.707486    0.676058
H        4.819633    0.831054    1.535922
H        3.563030   -0.270575    2.083794

28
Ni-G-t_166, G=-1087.168271 a.u.
C        3.593229   -1.655890    0.186008
C        2.243938   -1.948756    0.094005
C        1.127246   -1.076866   -0.004738
C        4.273744   -0.417220    0.212368
C        1.230103    0.334998   -0.023008
C        3.737454    0.853918    0.150089
C        2.380291    1.210964    0.044813
H        4.241063   -2.528695    0.249460
H        1.987828   -3.005028    0.095943
H        5.356500   -0.479878    0.292201
H        4.441724    1.683638    0.185812
C        0.482101    2.405718   -0.118148
H       -0.265980    3.182329   -0.189989
C        1.856236    2.529029   -0.018728
H        2.427294    3.447802    0.005400
N        0.100584    1.091953   -0.120491
S       -0.461806   -1.759453   -0.110909
Ni      -1.603023    0.278778   -0.239084
C       -3.424609   -0.398709   -1.026874
C       -3.481966   -0.584780    0.334068
H       -3.091145   -1.196535   -1.685012
H       -3.908229    0.452287   -1.496568
H       -2.203335    1.631185   -0.314035
H       -3.163285   -1.544510    0.737241
C       -4.198595    0.319949    1.297868
H       -4.473862    1.269982    0.832145
H       -5.112486   -0.176345    1.654980
H       -3.581655    0.531432    2.178415

28
Ni-G-t_167, G=-1087.191725 a.u.
C        2.135206   -2.228346    0.122401
C        1.077853   -1.329490    0.011584
C        1.388193    0.064808   -0.000971
C        2.745448    0.509124    0.096998
C        3.785167   -0.448041    0.207124
C        3.472140   -1.791287    0.218190
H        1.915872   -3.291707    0.134193
C        2.986306    1.903285    0.079182
H        4.813791   -0.106780    0.281105
H        4.263596   -2.531402    0.302403
C        1.931854    2.781041   -0.031425
C        0.623839    2.270727   -0.125329
H        4.009047    2.265239    0.152933
H        2.083587    3.855128   -0.049056
H       -0.226470    2.932916   -0.215911
N        0.350533    0.965597   -0.110262
S       -0.594573   -1.835325   -0.112734
Ni      -1.465673    0.278645   -0.242983
C       -3.344715   -0.226783   -1.039292
C       -3.424299   -0.432556    0.318485
H       -3.079554   -1.039745   -1.709127
H       -3.749165    0.672311   -1.493320
H       -1.981437    1.677526   -0.323225
H       -3.194756   -1.423315    0.704549
C       -4.056292    0.517895    1.296591
H       -4.237887    1.498710    0.849259
H       -5.014644    0.101999    1.639815
H       -3.427873    0.650817    2.184264

32
Ni-G-t_168, G=-1126.814438 a.u.
C       -3.691088    1.413112    0.534067
C       -2.332926    1.736670    0.494991
C       -1.241373    0.899349    0.237767
C       -4.330508    0.179603    0.352132
C       -1.262324   -0.472407   -0.013476
C       -3.765376   -1.064621    0.082336
C       -2.413733   -1.384290   -0.080276
H       -4.351613    2.249257    0.750682
H       -2.093839    2.776529    0.701314
H       -5.413459    0.196685    0.439844
H       -4.459716   -1.896467   -0.015841
C       -0.494718   -2.486806   -0.453800
H        0.257863   -3.234510   -0.660866
C       -1.867286   -2.653914   -0.363127
H       -2.415286   -3.577513   -0.489490
N       -0.123076   -1.186267   -0.246683
S        0.410011    1.637182    0.287151
C        0.397575    2.650696   -1.249253
H        1.377613    3.130319   -1.308553
H        0.231873    2.022289   -2.125717
H       -0.369898    3.423039   -1.173767
Ni       1.600114   -0.389975   -0.210471
C        3.497479    0.309363   -0.797447
C        3.534601    0.247555    0.574637
H        3.251423    1.237461   -1.309135
H        3.947946   -0.469116   -1.406292
H        2.157271   -1.700669   -0.490711
H        3.254547    1.138487    1.137963
C        4.158268   -0.855944    1.377886
H        4.411136   -1.721308    0.760396
H        5.078098   -0.475738    1.843438
H        3.502673   -1.180689    2.193660

32
Ni-G-t_169, G=-1126.849965 a.u.
C       -2.190202   -2.029438   -0.615464
C       -1.161250   -1.168675   -0.283139
C       -1.418780    0.207361   -0.042642
C       -2.767895    0.673715   -0.116139
C       -3.804591   -0.239637   -0.443245
C       -3.522435   -1.563498   -0.692323
H       -1.973156   -3.073471   -0.820867
C       -3.015361    2.043977    0.144034
H       -4.824882    0.128553   -0.498678
H       -4.316145   -2.256367   -0.951644
C       -1.965387    2.877328    0.453264
C       -0.661497    2.351053    0.490582
H       -4.033522    2.420049    0.096165
H       -2.115229    3.930746    0.661434
H        0.179930    2.991654    0.718152
N       -0.378882    1.067432    0.249231
S        0.526364   -1.758568   -0.169747
C        0.535444   -2.520754    1.508055
H       -0.160827   -3.361202    1.520559
H        1.548077   -2.893616    1.680600
H        0.267811   -1.787720    2.270915
Ni       1.448832    0.395730    0.203327
C        3.434106   -0.097887    0.731491
C        3.420024   -0.078820   -0.642583
H        3.294801   -1.028184    1.277786
H        3.832325    0.737951    1.299045
H        1.922727    1.748823    0.443037
H        3.204252   -1.009281   -1.167971
C        3.903381    1.053072   -1.499239
H        4.092437    1.958805   -0.917974
H        4.838769    0.746648   -1.987928
H        3.192343    1.284456   -2.300378

26
Ni-G-t_170, G=-1110.462038 a.u.
C        2.620540   -1.805831    0.171115
C        1.427261   -1.118937    0.045647
C        1.383822    0.267199   -0.008076
C        2.587913    1.027940    0.065057
C        3.808386    0.340463    0.192786
C        3.813299   -1.051179    0.243579
H        4.745708    0.887715    0.252222
H        4.755548   -1.582851    0.341808
C        0.789767    2.376944   -0.131377
H        0.110882    3.214352   -0.218106
N        0.288028    1.087256   -0.125437
C        2.163272    2.395307   -0.018468
H        2.792038    3.275614    0.003480
H        2.641635   -2.889417    0.211880
Cl      -0.162500   -1.930288   -0.059329
Ni      -1.393228    0.307670   -0.249584
C       -3.167977   -0.457039   -1.007581
C       -3.264357   -0.474256    0.366812
H       -2.826445   -1.330125   -1.558863
H       -3.642081    0.326037   -1.593069
H       -1.924780    1.636636   -0.383595
H       -2.949771   -1.376201    0.893252
C       -4.033104    0.520597    1.193683
H       -4.308222    1.404638    0.611865
H       -4.953532    0.050509    1.567811
H       -3.457210    0.845168    2.067264

26
Ni-G-t_171, G=-750.096787 a.u.
C        2.264128   -2.034193    0.111578
C        1.177282   -1.199032    0.001568
C        1.302959    0.177363   -0.007558
C        2.575680    0.797020    0.097603
C        3.705549   -0.040413    0.211935
C        3.539893   -1.422709    0.217137
H        4.702755    0.383586    0.296134
H        4.411492   -2.065074    0.304581
C        0.922482    2.334718   -0.071282
H        0.335977    3.241450   -0.136917
N        0.294295    1.106284   -0.107853
C        2.292592    2.203960    0.052355
H        3.006372    3.015480    0.105155
H        2.147122   -3.112326    0.116549
F       -0.139478   -1.660501   -0.110812
Ni      -1.354567    0.291502   -0.257051
C       -3.009054   -0.669038   -1.022406
C       -3.102626   -0.696670    0.352765
H       -2.541570   -1.487497   -1.566537
H       -3.585500    0.038223   -1.612871
H       -1.968127    1.583080   -0.370115
H       -2.654737   -1.542892    0.877028
C       -4.002975    0.181290    1.178855
H       -4.398115    1.018095    0.596144
H       -4.850042   -0.410686    1.552857
H       -3.477969    0.583253    2.052396

34
Ni-G-t_172, G=-784.760797 a.u.
C       -2.746452   -1.272564    0.195085
C       -1.445191   -0.807891    0.050891
C       -1.227367    0.561159    0.000302
C       -2.266053    1.527363    0.085397
C       -3.581835    1.044146    0.232126
C       -3.801442   -0.331573    0.285113
H       -2.970113   -2.335088    0.239165
H       -4.424853    1.727504    0.303688
H       -4.816538   -0.703283    0.398407
C       -0.236556    2.490729   -0.148429
H        0.581771    3.195410   -0.254663
C       -0.021310   -2.460225    1.143409
H        0.918628   -3.007515    1.052464
H        0.016084   -1.816011    2.024100
H       -0.851969   -3.169036    1.255937
N        0.005140    1.135336   -0.140936
N       -0.214564   -1.614936   -0.066318
C       -0.265964   -2.474365   -1.281024
H        0.672988   -3.023372   -1.372428
H       -1.103498   -3.181137   -1.217960
H       -0.402775   -1.839653   -2.158763
C       -1.586316    2.784845   -0.015091
H       -2.024910    3.774237    0.004297
Ni       1.327587   -0.281792   -0.240033
C        2.894468    0.843996   -1.045418
C        2.953071    0.995899    0.320948
H        2.333931    1.542417   -1.659910
H        3.569319    0.166463   -1.559760
H        2.242830   -1.450308   -0.314597
H        2.393507    1.812135    0.773040
C        3.930724    0.294073    1.221519
H        4.426932   -0.536197    0.712297
H        4.694911    1.010185    1.556734
H        3.438619   -0.092932    2.120692

28
Ni-G-t_173, G=-764.200365 a.u.
C        3.163967   -1.984600    0.134569
C        1.794760   -2.103827    0.022958
C        0.812247   -1.067435   -0.054104
C        4.011173   -0.845622    0.207293
C        1.145542    0.318242   -0.021497
C        3.670829    0.491285    0.183933
C        2.375263    1.041507    0.080379
H        3.696618   -2.933768    0.174624
H        1.378571   -3.107484   -0.014523
H        5.072190   -1.068288    0.292816
H        4.490018    1.205540    0.252600
C        0.616342    2.451219   -0.059559
H       -0.039586    3.309569   -0.112058
C        1.997037    2.415475    0.053300
H        2.664375    3.265645    0.109788
O       -0.438573   -1.357021   -0.159343
N        0.100172    1.186265   -0.104069
Ni      -1.546726    0.280127   -0.248998
C       -3.208417   -0.697908   -1.030617
C       -3.265252   -0.817119    0.337815
H       -2.705258   -1.452381   -1.629702
H       -3.826053    0.022887   -1.558696
H       -2.285150    1.548433   -0.318176
H       -2.757158   -1.666276    0.793165
C       -4.170994   -0.022578    1.237208
H       -4.614286    0.829416    0.714608
H       -4.981200   -0.668074    1.605651
H       -3.632350    0.351686    2.115003

30
Ni-G-t_174, G=-765.350799 a.u.
C       -2.300842    1.861942    0.168044
C       -1.194614    1.039633    0.034861
C       -1.362469   -0.338473   -0.006541
C       -2.629357   -0.962126    0.082437
C       -3.758833   -0.125973    0.219100
C       -3.580284    1.252253    0.258621
H       -4.758894   -0.545595    0.292574
H       -4.447119    1.899360    0.362630
C       -0.973447   -2.490944   -0.132315
H       -0.384178   -3.393703   -0.224432
N       -0.351804   -1.258534   -0.135246
O        0.152990    1.411993   -0.070596
C       -2.344377   -2.367412   -0.002475
H       -3.056260   -3.181993    0.028246
C        0.446917    2.805870   -0.094409
H        1.528803    2.901591   -0.199331
H       -0.049405    3.287930   -0.944121
H        0.124706    3.282531    0.838274
H       -2.214663    2.942548    0.204125
Ni       1.307667   -0.448719   -0.255113
C        3.041838    0.393966   -0.990264
C        3.129060    0.374478    0.386689
H        2.671302    1.267263   -1.522433
H        3.555170   -0.349035   -1.594356
H        1.875130   -1.764054   -0.399078
H        2.775998    1.245662    0.940086
C        3.945439   -0.604839    1.187353
H        4.259989   -1.458546    0.580910
H        4.844373   -0.104704    1.575126
H        3.384906   -0.981580    2.049849

30
Ni-G-t_175, G=-765.335463 a.u.
C        2.424742   -1.235453    0.096014
C        1.314291   -0.409584    0.017882
C        1.269229    0.990420    0.020461
C        2.555440    1.571874    0.109024
C        3.714015    0.771266    0.191947
C        3.691783   -0.622217    0.188849
H        2.659898    2.651257    0.115869
H        4.673746    1.278233    0.260029
H        4.606082   -1.202982    0.251286
C        0.017107    3.041977   -0.054734
H       -1.013801    3.395039   -0.068217
H        0.507456    3.455786    0.841297
H        0.533982    3.461714   -0.933576
C        0.540586   -2.479181   -0.052416
H       -0.258395   -3.201440   -0.117706
N        0.038374    1.589259   -0.048375
O        0.147064   -1.146053   -0.075126
C        1.887325   -2.583167    0.048686
H        2.441882   -3.511254    0.084519
Ni      -1.369270    0.381725   -0.245391
C       -2.819026   -0.860735   -1.028442
C       -2.939713   -0.878456    0.348286
H       -2.229887   -1.609754   -1.552465
H       -3.493278   -0.269573   -1.641800
H       -2.248819    1.499939   -0.439744
H       -2.393059   -1.641222    0.904159
C       -3.998872   -0.147440    1.129639
H       -4.492055    0.616442    0.521948
H       -4.761971   -0.859402    1.475755
H       -3.578788    0.336710    2.018047

34
Ni-G-t_176, G=-1071.404429 a.u.
C        3.000962    0.926590    0.231877
C        1.644763    0.630641    0.081842
C        1.262787   -0.716449    0.006209
C        2.197364   -1.792182    0.069882
C        3.556397   -1.463920    0.222588
C        3.940329   -0.123772    0.302364
H        3.344451    1.956723    0.294188
H        4.312727   -2.243930    0.277802
H        4.992862    0.121180    0.420155
C        0.090786   -2.547230   -0.179603
H       -0.790970   -3.167416   -0.301157
C        0.139037    2.816659    1.400901
H       -0.728667    3.479265    1.328489
H        0.049170    2.218703    2.311917
H        1.052041    3.418826    1.459934
N       -0.024146   -1.174341   -0.143810
C        0.442518    2.840415   -1.480094
H       -0.421731    3.504321   -1.577900
H        1.348242    3.439978   -1.339557
H        0.542005    2.256823   -2.399393
C        1.401996   -2.975591   -0.054389
H        1.743956   -4.002583   -0.055504
P        0.185966    1.692110   -0.060116
Ni      -1.415005    0.184918   -0.250326
C       -3.027306   -1.004997   -1.033380
C       -3.071676   -1.151279    0.325262
H       -2.446606   -1.683980   -1.651632
H       -3.699301   -0.322669   -1.545685
H       -2.305563    1.377904   -0.327011
H       -2.485831   -1.947287    0.781317
C       -4.025367   -0.433176    1.238181
H       -4.546033    0.377795    0.721797
H       -4.771945   -1.142576    1.623066
H       -3.504665   -0.014286    2.106866

28
Ni-G-t_177, G=-1087.168273 a.u.
C        3.593496   -1.655563    0.186072
C        2.244240   -1.948609    0.094182
C        1.127428   -1.076867   -0.004593
C        4.273875   -0.416808    0.212277
C        1.230131    0.335014   -0.023078
C        3.737428    0.854258    0.149934
C        2.380218    1.211123    0.044677
H        4.241440   -2.528283    0.249589
H        1.988267   -3.004914    0.096252
H        5.356641   -0.479337    0.292057
H        4.441588    1.684074    0.185583
C        0.481876    2.405637   -0.118316
H       -0.266280    3.182169   -0.190201
C        1.855993    2.529124   -0.018851
H        2.426941    3.447969    0.005280
N        0.100538    1.091815   -0.120687
S       -0.461529   -1.759720   -0.110548
Ni      -1.602907    0.278420   -0.238896
C       -3.424531   -0.399595   -1.026827
C       -3.482450   -0.584466    0.334213
H       -3.090374   -1.197863   -1.684070
H       -3.907727    0.451112   -1.497473
H       -2.203040    1.630841   -0.314296
H       -3.163523   -1.543721    0.738343
C       -4.199501    0.321070    1.296924
H       -4.474943    1.270523    0.830125
H       -5.113325   -0.175077    1.654404
H       -3.582785    0.533654    2.177358

30
Ni-G-t_178, G=-1088.341439 a.u.
C        2.601634    1.582478   -0.665771
C        1.401745    0.955376   -0.338284
C        1.407254   -0.399774   -0.007103
C        2.607687   -1.167444    0.025554
C        3.812032   -0.517167   -0.294632
C        3.797962    0.836246   -0.634719
H        4.753663   -1.061177   -0.284297
H        4.730728    1.332788   -0.888305
C        0.824047   -2.436757    0.568160
H        0.150613   -3.235543    0.848106
N        0.320537   -1.172315    0.321949
C        2.193392   -2.486767    0.406293
H        2.822147   -3.357178    0.541185
H        2.617814    2.632736   -0.942826
S       -0.208921    1.734761   -0.308876
C       -0.182513    2.554690    1.338642
H       -1.166822    3.000861    1.506514
H        0.037055    1.823365    2.118944
H        0.573283    3.342608    1.335571
Ni      -1.371945   -0.396863    0.227844
C       -3.248588    0.381307    0.716979
C       -3.233040    0.160711   -0.642195
H       -3.017066    1.361120    1.127361
H       -3.726611   -0.320957    1.393775
H       -1.895094   -1.704048    0.590398
H       -2.932580    0.981787   -1.292578
C       -3.867890   -1.014083   -1.334746
H       -4.138067   -1.803180   -0.627881
H       -4.778064   -0.682999   -1.855230
H       -3.199888   -1.440880   -2.091080

34
Ni-G-t_179, G=-805.007977 a.u.
C       -2.372136    1.434839    0.094728
C       -1.303641    0.542585    0.005892
C       -1.391131   -0.835268    0.045810
C       -2.677701   -1.358645    0.191051
C       -3.786306   -0.495146    0.286780
C       -3.658177    0.893502    0.240879
H       -2.837519   -2.431330    0.230855
H       -4.773081   -0.932545    0.399289
H       -4.532399    1.531632    0.316111
C       -0.175956   -2.462784   -1.298276
H        0.769967   -2.999414   -1.379085
H       -1.000390   -3.181533   -1.236324
H       -0.314775   -1.833117   -2.179142
C       -0.440994    2.581202   -0.135248
H        0.391963    3.257973   -0.242917
N       -0.142690   -1.600159   -0.071695
C        0.063849   -2.453815    1.143247
H       -0.753725   -3.175644    1.246603
H        1.009199   -2.988041    1.043180
H        0.094717   -1.818344    2.030269
O       -0.108875    1.217127   -0.133952
C       -1.773434    2.752821   -0.000817
H       -2.282483    3.706344    0.026586
Ni       1.359034   -0.268582   -0.237400
C        2.908516    0.896409   -1.034366
C        3.015624    1.028007    0.329803
H        2.328571    1.603085   -1.624884
H        3.573317    0.236984   -1.585763
H        2.267716   -1.383781   -0.307236
H        2.453760    1.826831    0.816878
C        4.019006    0.322868    1.194087
H        4.531537   -0.480296    0.659010
H        4.768757    1.053661    1.527313
H        3.556624   -0.087521    2.098511

28
Ni-G-t_180, G=-784.413348 a.u.
C        3.153502   -2.027088    0.126141
C        1.785881   -2.119884    0.015827
C        0.815484   -1.064812   -0.055655
C        4.027571   -0.898675    0.203436
C        1.226025    0.302439   -0.012075
C        3.724464    0.439995    0.187701
C        2.422072    1.002564    0.087483
H        3.668283   -2.984439    0.160780
H        1.347860   -3.113381   -0.026714
H        5.082170   -1.146817    0.285935
H        4.549352    1.143754    0.257560
C        0.717567    2.476677   -0.041027
H        0.002399    3.282539   -0.095200
C        2.063146    2.403041    0.066537
H        2.744676    3.240310    0.125332
O       -0.430562   -1.312741   -0.160163
O        0.180630    1.202625   -0.090170
Ni      -1.596916    0.270171   -0.259231
C       -3.258786   -0.654822   -1.033458
C       -3.331325   -0.812784    0.339435
H       -2.772721   -1.409888   -1.647954
H       -3.883096    0.071912   -1.545432
H       -2.386503    1.496584   -0.331655
H       -2.830766   -1.679289    0.772696
C       -4.238894   -0.043680    1.251088
H       -4.674529    0.830429    0.761258
H       -5.053664   -0.708906    1.570143
H       -3.720584    0.275516    2.161781

26
Ni-G-t_181, G=-745.936802 a.u.
C        1.210641    2.359578   -0.040189
C        2.527768    2.072112    0.094721
C        2.668514    0.624068    0.123206
C        1.375097    0.147926   -0.001912
C        3.686825   -0.344002    0.235262
C        0.912717   -1.166959   -0.036089
C        1.952820   -2.110333    0.078849
C        3.292734   -1.684979    0.209130
H        4.731343   -0.068604    0.337607
H        0.642044    3.273056   -0.107329
H        3.317084    2.808518    0.166378
H        4.060111   -2.450830    0.293638
O        0.458957    1.186979   -0.103422
O       -0.387234   -1.371661   -0.168301
H        1.712739   -3.169289    0.064356
Ni      -1.330831    0.303234   -0.273311
C       -3.010748   -0.588144   -1.025839
C       -3.070568   -0.682735    0.354041
H       -2.553558   -1.384452   -1.606332
H       -3.606715    0.144503   -1.562289
H       -2.051044    1.598186   -0.369284
H       -2.601513   -1.549831    0.815169
C       -3.948547    0.157836    1.237010
H       -4.344429    1.029282    0.708998
H       -4.791899   -0.452416    1.591064
H       -3.408194    0.502568    2.125372

26
Ni-G-t_182, G=-1130.680431 a.u.
C       -0.373622    2.301422   -0.128551
C       -1.692346    2.551840   -0.001138
C       -2.371586    1.272793    0.086766
C       -1.357922    0.317197    0.001310
C       -3.694011    0.821784    0.221946
C       -1.585189   -1.043089    0.039016
C       -2.888785   -1.499263    0.171879
C       -3.928930   -0.552200    0.262499
H       -4.518615    1.523156    0.292331
H        0.499674    2.925859   -0.230252
H       -2.144161    3.533887    0.026166
H       -4.945740   -0.916434    0.366154
O       -0.121371    0.914795   -0.129595
H       -3.103361   -2.561830    0.204441
Cl      -0.168411   -2.104137   -0.090772
Ni       1.458900   -0.449435   -0.273537
C        2.969722    0.745169   -0.987469
C        3.055260    0.814712    0.392835
H        2.395180    1.477397   -1.552667
H        3.669569    0.140342   -1.558246
H        2.425857   -1.507381   -0.389565
H        2.472612    1.582386    0.905910
C        4.070039    0.103994    1.236431
H        4.611163   -0.663069    0.677383
H        4.793683    0.846114    1.602005
H        3.613120   -0.350421    2.122109

26
Ni-G-t_183, G=-770.308536 a.u.
C       -0.535799    2.270219   -0.071016
C       -1.873850    2.385841    0.064468
C       -2.428706    1.044222    0.113735
C       -1.322965    0.206464   -0.001044
C       -3.692651    0.440304    0.234633
C       -1.408936   -1.165217   -0.004234
C       -2.634471   -1.783815    0.111862
C       -3.771826   -0.952958    0.231847
H       -4.592243    1.039153    0.327261
H        0.272464    2.979582   -0.152794
H       -2.416494    3.319457    0.121747
H       -4.742548   -1.428553    0.323975
O       -0.147746    0.914613   -0.114591
H       -2.717741   -2.864884    0.110039
F       -0.194964   -1.841876   -0.133126
Ni       1.400098   -0.529400   -0.292046
C        2.962789    0.570840   -0.994571
C        3.048126    0.621262    0.390786
H        2.432752    1.342784   -1.550784
H        3.634280   -0.061218   -1.570013
H        2.300343   -1.637887   -0.424181
H        2.506287    1.416170    0.907407
C        4.024839   -0.146911    1.228017
H        4.523177   -0.939525    0.665023
H        4.787522    0.555190    1.593742
H        3.546807   -0.578590    2.113841

30
Ni-G-t_184, G=-785.583818 a.u.
C        0.454184   -2.467520   -0.112116
C        1.789068   -2.624728    0.016518
C        2.380590   -1.300980    0.094587
C        1.304298   -0.426934    0.002769
C        3.664132   -0.741338    0.225036
C        1.388905    0.952721    0.026435
C        2.655649    1.507984    0.154459
C        3.772550    0.646735    0.252187
H        4.547033   -1.366534    0.301266
H       -0.373483   -3.152465   -0.207420
H        2.305578   -3.574066    0.050988
H        4.753875    1.099089    0.351694
O        0.108862   -1.103930   -0.123822
O        0.163299    1.608864   -0.083857
H        2.803391    2.581118    0.180276
C        0.170321    3.062618   -0.092817
H        0.590569    3.424399    0.848440
H        0.756672    3.413098   -0.945376
H       -0.868067    3.367407   -0.190893
Ni      -1.383729    0.371682   -0.256784
C       -2.928209   -0.749059   -1.014905
C       -3.023167   -0.844320    0.362463
H       -2.375297   -1.488054   -1.592170
H       -3.601264   -0.106150   -1.575908
H       -2.296192    1.477907   -0.358002
H       -2.472149   -1.644029    0.860674
C       -4.019691   -0.118064    1.215989
H       -4.527607    0.681316    0.671083
H       -4.773651   -0.840980    1.557561
H       -3.554055    0.298684    2.115539

32
Ni-G-t_185, G=-1090.394105 a.u.
C       -3.627784    1.523902    0.377100
C       -2.295416    1.809589    0.199871
C       -1.185212    0.940370   -0.071924
C       -4.337207    0.281701    0.342045
C       -1.370516   -0.473702   -0.067193
C       -3.836338   -0.980407    0.179829
C       -2.462783   -1.332712    0.017103
H       -4.257594    2.391667    0.558765
H       -2.043767    2.864496    0.256111
H       -5.413102    0.361589    0.471610
H       -4.539464   -1.808729    0.196137
C       -0.601016   -2.587588   -0.162587
H        0.209932   -3.294259   -0.229227
C       -1.941612   -2.677088   -0.058594
H       -2.520649   -3.589405   -0.024546
O       -0.221033   -1.250065   -0.169526
P        0.424074    1.494950   -0.480642
C        0.560392    3.285194   -0.019703
H        1.595805    3.592913   -0.194534
H       -0.076639    3.909897   -0.653381
H        0.319767    3.463744    1.032959
Ni       1.649284   -0.495442   -0.258603
C        3.587658   -0.114159   -0.894196
C        3.525649    0.281609    0.430403
H        3.403913    0.595673   -1.697331
H        4.068186   -1.046847   -1.172608
H        2.197937   -1.865351   -0.223153
H        3.264815    1.316674    0.645193
C        4.052771   -0.513865    1.587266
H        4.266218   -1.549489    1.311277
H        4.983051   -0.045951    1.939216
H        3.357279   -0.505044    2.433716

34
Ni-G-t_186, G=-1091.632667 a.u.
C       -2.742550   -1.243414    0.074638
C       -1.557864   -0.508985    0.011023
C       -1.440938    0.871357    0.065708
C       -2.653640    1.564399    0.200944
C       -3.874302    0.870706    0.270916
C       -3.938653   -0.523197    0.209596
H       -2.658690    2.649324    0.252160
H       -4.793360    1.438680    0.375050
H       -4.894871   -1.033552    0.265245
C        0.503737    2.596705    1.417419
H        1.497243    3.055819    1.379955
H       -0.245581    3.394104    1.443906
H        0.426054    2.005355    2.334121
C       -1.010770   -2.674383   -0.140065
H       -0.278156   -3.458287   -0.241204
C        0.274318    2.675304   -1.482073
H       -0.460516    3.474778   -1.344431
H        1.266987    3.126849   -1.581412
H        0.042957    2.134329   -2.404000
O       -0.475045   -1.371906   -0.120180
C       -2.353154   -2.637272   -0.025788
H       -3.003886   -3.500679   -0.013821
P        0.265405    1.507433   -0.053020
Ni       1.364706   -0.638844   -0.254260
C        3.247395   -0.254177   -1.059706
C        3.358705   -0.031655    0.298651
H        3.022810    0.563005   -1.741772
H        3.630127   -1.165976   -1.507708
H        1.854330   -2.021442   -0.381194
H        3.186989    0.978315    0.668783
C        3.959212   -0.992102    1.281455
H        4.095220   -1.987927    0.852814
H        4.939716   -0.606118    1.593863
H        3.351174   -1.074908    2.189373

28
Ni-G-t_187, G=-1107.376541 a.u.
C        3.597014   -1.682189    0.182825
C        2.249797   -1.962462    0.090213
C        1.127414   -1.081666   -0.006137
C        4.295638   -0.443141    0.212831
C        1.310208    0.322124   -0.013659
C        3.783058    0.830149    0.155382
C        2.412960    1.183718    0.051620
H        4.236458   -2.559595    0.243178
H        1.982498   -3.015520    0.087860
H        5.376456   -0.522647    0.291600
H        4.486892    1.657224    0.192011
C        0.545338    2.430106   -0.104731
H       -0.266286    3.136474   -0.177114
C        1.887700    2.525877   -0.008881
H        2.464060    3.440191    0.016955
O        0.166874    1.097310   -0.108773
S       -0.447883   -1.746910   -0.114068
Ni      -1.645466    0.261022   -0.246427
C       -3.460470   -0.361202   -1.029524
C       -3.541265   -0.581662    0.333489
H       -3.133204   -1.151878   -1.701122
H       -3.955639    0.491553   -1.484417
H       -2.283566    1.586951   -0.318374
H       -3.225633   -1.552652    0.714565
C       -4.268931    0.295525    1.307084
H       -4.539949    1.260583    0.872260
H       -5.187738   -0.221109    1.618620
H       -3.680906    0.462829    2.216130

26
Ni-G-t_188, G=-1068.930525 a.u.
C       -0.406799    2.291791   -0.107876
C       -1.734083    2.524689    0.009466
C       -2.390019    1.234099    0.084844
C       -1.362992    0.293738    0.003562
C       -3.705145    0.755056    0.207714
C       -1.487079   -1.088497    0.028119
C       -2.811827   -1.535722    0.151043
C       -3.884801   -0.628036    0.238214
H       -4.550702    1.432291    0.275318
H        0.454578    2.935275   -0.196454
H       -2.199901    3.500409    0.038228
H       -4.891179   -1.027417    0.332168
O       -0.136172    0.927400   -0.114494
H       -3.007683   -2.603448    0.178602
S       -0.045269   -2.111932   -0.089548
Ni       1.429259   -0.480712   -0.245184
C        2.886986    0.805564   -1.010107
C        2.971714    0.852973    0.364578
H        2.290944    1.525959   -1.565881
H        3.577916    0.203943   -1.594005
H        2.343986   -1.589793   -0.351356
H        2.392757    1.611826    0.892973
C        4.012290    0.147100    1.191540
H        4.545705   -0.608195    0.608015
H        4.743651    0.877199    1.566655
H        3.564890   -0.342933    2.063033

30
Ni-G-t_189, G=-1108.580153 a.u.
C       -0.333696   -2.442464    0.418073
C       -1.648778   -2.729346    0.328500
C       -2.340533   -1.488971    0.035518
C       -1.343848   -0.513623   -0.026817
C       -3.666154   -1.082166   -0.180594
C       -1.558024    0.829876   -0.285864
C       -2.881051    1.217045   -0.517033
C       -3.914279    0.264118   -0.452146
H       -4.482577   -1.796047   -0.144122
H        0.546661   -3.032518    0.617869
H       -2.087492   -3.709527    0.454812
H       -4.933811    0.591112   -0.629023
O       -0.100842   -1.073344    0.202077
H       -3.113665    2.251395   -0.750306
S       -0.123487    1.902564   -0.384846
C       -0.255050    2.897419    1.162394
H        0.644482    3.514837    1.209227
H       -1.136577    3.536144    1.084935
H       -0.320953    2.251473    2.038398
Ni       1.442962    0.331069    0.106382
C        2.976686   -0.765484    1.026861
C        3.085165   -1.048213   -0.314853
H        2.390331   -1.398204    1.690652
H        3.650767   -0.059158    1.504252
H        2.372525    1.433250    0.057713
H        2.510579   -1.886437   -0.713964
C        4.090869   -0.449562   -1.252027
H        4.621081    0.394364   -0.804081
H        4.825073   -1.222838   -1.517387
H        3.625345   -0.123808   -2.188813

32
Ni-G-t_190, G=-800.041300 a.u.
C       -2.133774   -2.197325    0.217198
C       -1.279633   -3.248553    0.150257
C       -0.018825   -1.392671   -0.063195
H       -1.470192   -4.309210    0.209015
N        0.005097   -2.737784   -0.021333
N       -1.343920   -1.060667    0.084323
C        1.196353   -3.582977   -0.137494
H        1.315077   -4.175865    0.773024
H        1.090412   -4.247625   -0.998591
H        2.061804   -2.937384   -0.273846
H       -3.203768   -2.171392    0.344940
C       -1.703978    0.302690    0.070012
C       -3.014761    0.751876    0.190510
N       -0.647575    1.127283   -0.079247
C       -3.239048    2.127576    0.150325
H       -3.837555    0.056938    0.309232
C       -0.883130    2.449799   -0.121328
C       -2.158265    2.994513   -0.010072
H       -4.249513    2.513148    0.241253
H       -0.014812    3.087067   -0.250558
H       -2.294774    4.069181   -0.049459
Ni       1.119276    0.095956   -0.245622
C        2.436430    1.603513   -1.039908
C        2.539172    1.722982    0.316915
H        1.726319    2.197006   -1.611693
H        3.188020    1.068627   -1.613483
H        2.229593   -0.835691   -0.367506
H        1.855590    2.396250    0.835927
C        3.650847    1.165542    1.157609
H        4.295718    0.492350    0.587558
H        4.260890    1.996103    1.538379
H        3.263922    0.630105    2.032042

34
Ni-G-t_191, G=-876.251636 a.u.
C        2.306725    1.420855    0.115685
C        1.828171    2.709162    0.075518
C        0.011735    1.355592   -0.090120
H        2.346112    3.654290    0.123350
N        0.444414    2.636083   -0.049342
N        1.160785    0.630363    0.012136
C       -0.419459    3.817398   -0.126735
H       -0.315582    4.408641    0.786535
H       -0.136093    4.422429   -0.991530
H       -1.448842    3.479429   -0.233711
C        1.165450   -0.749348    0.002320
C        2.396493   -1.415571    0.101779
N       -0.045683   -1.315313   -0.109105
C        2.321323   -2.820601    0.076981
C       -0.077592   -2.657540   -0.133811
C        1.079812   -3.438486   -0.042930
H        3.228418   -3.413630    0.149191
H       -1.055594   -3.118013   -0.229908
H        0.997009   -4.519289   -0.067073
C        3.605936   -0.619266    0.215206
H        4.556018   -1.137898    0.293717
C        3.567953    0.742585    0.222680
H        4.476347    1.328541    0.306513
Ni      -1.496664    0.210709   -0.237746
C       -3.165530   -0.890881   -1.012462
C       -3.262071   -0.999289    0.346722
H       -2.641429   -1.637683   -1.604876
H       -3.771765   -0.176606   -1.562416
H       -2.312599    1.408247   -0.331536
H       -2.759192   -1.832547    0.839424
C       -4.177474   -0.191942    1.220930
H       -4.640223    0.633623    0.674491
H       -4.972209   -0.845304    1.606288
H       -3.649234    0.211964    2.092047

30
Ni-G-t_192, G=-761.517043 a.u.
C       -3.023999    0.556331    0.238829
C       -0.747172    1.690664    0.084838
C       -0.891789    3.063835    0.184307
C       -3.367396   -0.762625    0.169906
C       -1.126016   -0.641100   -0.054482
H       -4.331479   -1.243046    0.232420
N       -2.194498   -1.480587   -0.009941
N       -1.653374    0.606253    0.099206
C       -2.130788   -2.930762   -0.130362
H       -2.509012   -3.403114    0.781925
H       -2.728498   -3.264597   -0.984409
H       -1.087758   -3.207138   -0.281438
C        1.274121    2.472556   -0.082495
H        2.350767    2.457177   -0.202852
C        0.434185    3.568928    0.074499
H        0.730485    4.609724    0.106989
H       -3.628257    1.439697    0.371218
H       -1.805511    3.629666    0.312760
N        0.548451    1.308514   -0.075639
Ni       0.766733   -0.641015   -0.250894
C        2.744906   -0.678841   -1.067488
C        2.886722   -0.631407    0.291666
H        2.705928    0.231851   -1.658402
H        2.845111   -1.614595   -1.609453
H        0.734124   -2.118499   -0.380656
H        2.929574    0.342819    0.774834
C        3.203633   -1.811539    1.167139
H        3.106913   -2.755235    0.623393
H        4.233116   -1.725846    1.543816
H        2.543489   -1.845953    2.041375

32
Ni-G-t_193, G=-837.720336 a.u.
C        2.553609    0.818311    0.125985
C        0.991071   -1.018153   -0.007032
C        1.985217   -1.987447    0.085086
C        3.328707   -1.505517    0.204735
C        3.610807   -0.149503    0.225802
C        2.349095    2.193915    0.097960
C        0.285316    1.239887   -0.083383
H        4.157078   -2.205802    0.281056
H        4.633793    0.198433    0.316653
H        3.045313    3.015328    0.155386
N        0.978767    2.409793   -0.029050
N        1.265950    0.312307    0.012637
C        0.367072    3.729840   -0.094840
H        0.577496    4.290557    0.821290
H        0.757374    4.284493   -0.953791
H       -0.709251    3.597183   -0.203534
C       -0.110653   -2.832510   -0.108194
H       -0.974681   -3.481119   -0.189333
C        1.221562   -3.208113    0.015319
H        1.596078   -4.222992    0.049856
N       -0.266121   -1.445452   -0.123416
Ni      -1.403842    0.300949   -0.240780
C       -3.175618   -0.550422   -1.045651
C       -3.247538   -0.702446    0.313555
H       -2.728824   -1.317910   -1.671299
H       -3.721907    0.240958   -1.550896
H       -2.043053    1.620388   -0.315945
H       -2.817423   -1.599096    0.756043
C       -4.068378    0.157173    1.234279
H       -4.435257    1.054745    0.728377
H       -4.931909   -0.414747    1.603292
H       -3.489046    0.466385    2.111768

29
Ni-G-t_194, G=-744.317294 a.u.
C       -1.585175   -0.949150    0.066053
C       -2.601863   -1.905666    0.187709
C       -1.976782   -3.162758    0.094921
C       -0.608934   -2.922997   -0.079471
N       -0.369124   -1.589019   -0.096772
H       -3.658687   -1.713418    0.325727
H       -2.454863   -4.132485    0.146797
H        0.199882   -3.631604   -0.192428
C       -1.556937    0.480536    0.070588
C       -2.687144    1.315248    0.207449
N       -0.309399    1.028538   -0.078429
C       -2.532681    2.689506    0.184416
H       -3.666051    0.863178    0.326553
C       -0.182526    2.364898   -0.103426
C       -1.251531    3.239877    0.023045
H       -3.399195    3.337079    0.288567
H        0.827272    2.746792   -0.232064
H       -1.089233    4.311731   -0.003981
Ni       1.100465   -0.448471   -0.260360
C        2.680673    0.666709   -1.038667
C        2.787370    0.696986    0.332730
H        2.159027    1.448812   -1.584523
H        3.298499   -0.000986   -1.631777
H        1.944550   -1.634584   -0.403304
H        2.302356    1.508262    0.874935
C        3.756030   -0.122257    1.141946
H        4.204889   -0.921039    0.546042
H        4.558552    0.527275    1.520406
H        3.266633   -0.574049    2.011770

29
Ni-G-t_195, G=-764.557163 a.u.
C        0.870460    2.640391   -0.034678
C       -0.144272    3.527186    0.120567
C       -1.356874    2.768836    0.194949
C       -1.015587    1.452230    0.080754
O        0.362298    1.356936   -0.060606
H        1.940112    2.729412   -0.139327
H       -0.048979    4.602278    0.175428
H       -2.354669    3.166193    0.316148
C       -1.714484    0.182850    0.063491
C       -3.104385    0.092039    0.197682
N       -0.943125   -0.930077   -0.093965
C       -3.708448   -1.159458    0.167926
H       -3.694198    0.993262    0.322472
C       -1.540354   -2.141057   -0.122214
C       -2.914138   -2.297037    0.004893
H       -4.785529   -1.246946    0.270192
H       -0.884489   -2.991949   -0.251009
H       -3.346380   -3.290832   -0.024214
Ni       0.961064   -0.623434   -0.264775
C        2.884001   -0.361700   -1.039911
C        3.032653   -0.375970    0.327032
H        2.753560    0.571648   -1.584710
H        3.125207   -1.236201   -1.638090
H        1.194109   -2.033742   -0.411745
H        2.955747    0.570470    0.865659
C        3.530336   -1.537180    1.136737
H        3.575251   -2.458364    0.550763
H        4.541251   -1.303825    1.498297
H        2.909252   -1.706989    2.023064

31
Ni-G-t_196, G=-840.745285 a.u.
C       -3.437449    1.414506    0.174088
C       -2.061225    1.675012    0.070477
C       -1.044469    0.709631   -0.013516
C       -4.080979    0.175546    0.215073
C       -1.064213   -0.672718   -0.024208
C       -3.557024   -1.127109    0.164729
C       -2.226175   -1.539967    0.058100
H       -4.082377    2.288064    0.229105
H       -5.163072    0.227161    0.298755
H       -4.293530   -1.926352    0.215104
O        0.182768    1.318552   -0.103399
N        0.070812   -1.402481   -0.119426
C       -0.315280   -2.725418   -0.103064
H        0.430166   -3.505736   -0.170559
C       -0.052126    2.692620   -0.078546
C       -1.371639    2.950560    0.024671
H       -1.828215    3.929723    0.064792
H        0.827416    3.314099   -0.144372
C       -1.687160   -2.855908    0.003423
H       -2.244683   -3.781558    0.037715
Ni       1.681444   -0.411595   -0.250597
C        3.338415    0.590321   -1.000325
C        3.441226    0.645556    0.370370
H        2.857104    1.389180   -1.562318
H        3.927280   -0.115950   -1.579776
H        2.410964   -1.639349   -0.352571
H        2.975118    1.487147    0.887631
C        4.347259   -0.206878    1.211683
H        4.774151   -1.036939    0.643227
H        5.170249    0.416503    1.587035
H        3.826198   -0.606899    2.088392

27
Ni-G-t_197, G=-726.045811 a.u.
C        0.078110    2.645182   -0.032873
C       -1.113488    3.270156    0.130699
C       -2.126452    2.256762    0.213262
C       -1.501609    1.044557    0.094820
O       -0.131885    1.273684   -0.056949
H        1.099508    2.970397   -0.146221
H       -1.264541    4.339612    0.186392
H       -3.187999    2.409077    0.342189
C       -1.839583   -0.346283    0.079222
C       -3.048306   -1.029669    0.199292
N       -0.806318   -1.259653   -0.085495
C       -2.741128   -2.406457    0.103239
H       -4.025201   -0.584285    0.338631
C       -1.364749   -2.505121   -0.070221
H       -3.440518   -3.230979    0.154607
H       -0.747966   -3.385418   -0.184144
Ni       0.901699   -0.551445   -0.259333
C        2.665044    0.198940   -1.057601
C        2.796706    0.195523    0.312947
H        2.307829    1.078296   -1.589088
H        3.118405   -0.578292   -1.666429
H        1.403374   -1.895172   -0.403493
H        2.494668    1.087430    0.863776
C        3.581888   -0.814533    1.104968
H        3.841429   -1.687941    0.500683
H        4.511240   -0.353607    1.468475
H        3.022902   -1.154897    1.983483

17
Ni-H-c_031, G=-924.877226 a.u., freq(imag)=i154.25
C       -2.593919    0.617480    0.066004
H       -3.469664    1.252644    0.039486
C       -2.621283   -0.674111    0.346722
H       -3.480490   -1.286073    0.586296
F       -1.447803   -1.400079    0.358121
Cl      -1.081711    1.428510   -0.294979
Ni       0.353930   -0.527211   -0.082054
C        2.156039    0.519082   -0.217681
C        2.255896   -0.660200   -0.950727
H        1.819813    1.412885   -0.745993
H        1.050189   -1.762820    0.159485
H        2.880162   -1.479421   -0.603276
H        1.978173   -0.690124   -2.003034
C        2.779933    0.732048    1.129712
H        3.049992   -0.209592    1.615172
H        3.695080    1.327798    1.001998
H        2.126011    1.306857    1.794751

17
Ni-H-c_032, G=-863.132127 a.u., freq(imag)=i67.38
C       -2.426014    0.774629    0.040188
H       -3.282116    1.445078    0.024540
C       -2.648144   -0.507356    0.305433
H       -3.547537   -1.060289    0.529630
F       -1.527497   -1.369147    0.328061
S       -0.840606    1.459861   -0.276274
Ni       0.258567   -0.533897   -0.058773
C        2.059802    0.490508   -0.217277
C        2.087893   -0.652086   -1.011449
H        1.776539    1.429812   -0.684678
H        0.872383   -1.852307    0.227393
H        2.683606   -1.513980   -0.731572
H        1.779372   -0.605419   -2.053673
C        2.742293    0.591461    1.119762
H        2.922465   -0.395294    1.557454
H        3.710803    1.098669    1.003361
H        2.146791    1.184469    1.821081

21
Ni-H-c_033, G=-902.771944 a.u., freq(imag)=i79.12
C       -2.462135   -0.114334    0.562879
H       -3.426198    0.239782    0.914658
C       -2.311438   -1.378840    0.199147
H       -3.036693   -2.182012    0.187412
F       -1.075899   -1.826670   -0.238792
S       -1.085216    1.017064    0.598868
C       -1.533002    2.185348   -0.754114
H       -0.725945    2.920062   -0.808596
H       -1.638264    1.661440   -1.704857
H       -2.460589    2.695427   -0.486878
Ni       0.504388   -0.529753   -0.290910
C        2.199015    0.653925    0.154033
C        2.253826    0.210676   -1.161086
H        1.748070    1.626586    0.347253
H        1.342801   -1.611269   -0.768486
H        2.955745   -0.561460   -1.461159
H        1.834599    0.808545   -1.968900
C        2.979110    0.051260    1.284398
H        3.364682   -0.941519    1.038126
H        3.831581    0.706979    1.511811
H        2.381656   -0.010698    2.200782

21
Ni-H-c_034, G=-534.734450 a.u., freq(imag)=i75.03
C       -2.316286    0.562485    0.160113
H       -3.191753    1.211598    0.216220
C       -2.442908   -0.910575    0.310666
H       -3.414820   -1.381453    0.497560
N       -1.122944    0.989261   -0.039462
O       -1.427304   -1.602296    0.218164
C       -0.898474    2.420137   -0.208371
H       -0.221915    2.763363    0.581641
H       -0.402448    2.585241   -1.170856
H       -1.827430    2.997065   -0.170485
Ni       0.208838   -0.600097   -0.140533
C        2.015359    0.526466   -0.084813
C        2.068207   -0.346711   -1.151692
H        1.637507    1.530573   -0.268821
H        0.928678   -1.854938   -0.191491
H        2.684734   -1.239456   -1.120601
H        1.706698   -0.052514   -2.135680
C        2.710986    0.304392    1.228078
H        3.030865   -0.733424    1.353009
H        3.601320    0.946877    1.273305
H        2.078839    0.586140    2.078172

25
Ni-H-c_035, G=-840.755992 a.u., freq(imag)=i50.26
C       -2.446817    0.310481    0.096471
H       -3.477717    0.653478    0.073131
C       -2.190678   -1.120460    0.147152
H       -3.035621   -1.800781    0.276278
N       -0.993871   -1.604624    0.059344
C       -1.561681    3.059941   -0.036567
H       -1.080374    3.648755    0.750888
H       -1.214101    3.439450   -1.004369
H       -2.645957    3.181822    0.029612
C       -0.809927   -3.054791    0.173700
H       -0.400364   -3.440170   -0.764007
H       -0.083799   -3.257965    0.966368
H       -1.753834   -3.560794    0.401767
P       -1.086872    1.290980    0.132310
Ni       0.535304   -0.424659   -0.212426
C        2.310646    0.845232   -0.000420
C        2.323746    0.215233   -1.220674
H        1.875691    1.841129    0.059877
H        1.289826   -1.622812   -0.545840
H        2.964208   -0.641682   -1.403594
H        1.890248    0.686963   -2.100734
C        3.064169    0.377647    1.210465
H        3.451189   -0.637369    1.086917
H        3.912711    1.052841    1.387534
H        2.442812    0.415545    2.113283

21
Ni-H-c_036, G=-857.707974 a.u., freq(imag)=i65.85
C       -2.630897   -0.095039    0.226008
H       -3.710849   -0.154868    0.355107
C       -2.006215    1.217595    0.108730
H       -2.637888    2.107500    0.141435
N       -0.726739    1.301216   -0.032221
C       -0.141336    2.633149   -0.155057
H        0.568143    2.785805    0.665281
H        0.413201    2.691976   -1.097907
H       -0.897044    3.424183   -0.130760
S       -1.732853   -1.468168    0.158658
Ni       0.251122   -0.494357   -0.162750
C        2.294579    0.279578   -0.074381
C        2.204168   -0.566528   -1.152233
H        2.118712    1.339070   -0.244239
H        0.711269   -1.869330   -0.279153
H        2.615977   -1.570273   -1.120604
H        1.921130   -0.194174   -2.135265
C        2.873401   -0.100331    1.258675
H        2.993241   -1.182253    1.360958
H        3.861891    0.366781    1.368434
H        2.261425    0.269200    2.090271

21
Ni-H-c_037, G=-919.911694 a.u., freq(imag)=i118.44
C       -2.687397    0.302150    0.051393
H       -3.753551    0.299260    0.206961
C       -1.836149    1.350277   -0.037234
H       -2.299075    2.339950   -0.086653
N       -0.481969    1.276512   -0.038334
C        0.216941    2.538360   -0.227544
H        1.111189    2.591111    0.404236
H        0.538495    2.694969   -1.270927
H       -0.418086    3.393392    0.043769
Cl      -1.912508   -1.296076    0.156214
Ni       0.260604   -0.497469    0.040020
C        2.189693    0.034444   -0.340841
C        1.940150   -1.201123   -0.940579
H        2.068390    0.924011   -0.952025
H        0.642811   -1.855724    0.471198
H        2.393495   -2.111192   -0.561413
H        1.578383   -1.253749   -1.965524
C        3.013708    0.191139    0.911496
H        3.033731   -0.733905    1.496338
H        4.049813    0.456321    0.656177
H        2.622239    0.990928    1.549870

21
Ni-H-c_038, G=-559.548816 a.u., freq(imag)=i678.35
C        2.443070   -1.201011    0.388329
H        3.344785   -1.761870    0.597967
C        2.363211    0.131184    0.242655
H        3.300673    0.681159    0.347492
N        1.211005    0.853511   -0.009165
C        1.439720    2.295294   -0.094908
H        0.497777    2.812024   -0.289929
H        1.856523    2.689175    0.844796
H        2.142222    2.547401   -0.904573
F        1.339869   -1.989404    0.279361
Ni      -0.377297    0.089596   -0.395453
C       -2.071468   -0.520894    0.468309
C       -2.175415   -0.786172   -0.909001
H       -1.741046   -1.332572    1.117678
H       -0.822588   -0.190840   -1.777593
H       -2.835403   -0.177952   -1.524867
H       -2.022502   -1.797392   -1.278307
C       -2.788920    0.617948    1.151410
H       -3.033310    1.421951    0.448602
H       -3.732375    0.268274    1.597604
H       -2.187484    1.043926    1.962950

29
Ni-H-c_039, G=-594.220291 a.u., freq(imag)=i228.37
C        2.333651    0.280285   -0.370812
H        3.406697    0.241979   -0.580822
C        1.715233    1.479241   -0.249918
H        2.179426    2.450109   -0.392393
N        1.655973   -0.886867   -0.268012
N        0.292429    1.444790    0.083322
C        2.411156   -2.122327   -0.213294
H        1.879516   -2.922918   -0.740170
H        3.395055   -2.002393   -0.693343
H        2.590804   -2.472596    0.817392
C       -0.463783    2.273170   -0.881467
H       -1.525450    2.301521   -0.619231
H       -0.080160    3.304787   -0.885699
H       -0.345088    1.851024   -1.881246
C        0.091903    1.974998    1.457089
H        0.451044    3.012672    1.525159
H       -0.969387    1.957001    1.729657
H        0.658793    1.359808    2.158241
Ni      -0.155787   -0.593031    0.131876
C       -2.212247   -0.336363    0.214617
C       -1.907826   -1.516195    0.886853
H       -2.334562    0.568250    0.806271
H       -0.258831   -2.048223    0.339033
H       -2.190265   -2.477574    0.465771
H       -1.751036   -1.521259    1.962854
C       -2.851495   -0.343120   -1.154748
H       -2.641176   -1.279735   -1.682422
H       -3.944008   -0.242364   -1.075694
H       -2.497703    0.481176   -1.782984

25
Ni-H-c_040, G=-574.797358 a.u., freq(imag)=i153.07
C       -2.402098    0.673507   -0.097301
H       -3.481140    0.728996   -0.120093
C       -1.494764    1.670157   -0.056788
H       -1.842198    2.704794   -0.085183
N       -0.156593    1.414645    0.040677
C        0.723007    2.561820   -0.050865
H        1.628515    2.412105    0.548647
H        1.046807    2.785032   -1.083989
H        0.233704    3.469881    0.332788
O       -1.838275   -0.626044   -0.160323
C       -2.593805   -1.628916    0.533528
H       -3.619646   -1.628877    0.145948
H       -2.118892   -2.587787    0.329417
H       -2.607134   -1.431756    1.611163
Ni       0.162121   -0.465900   -0.071617
C        2.177337   -0.272204   -0.298701
C        1.771006   -1.437979   -0.949400
H        2.252834    0.636395   -0.889084
H        0.219281   -1.929309    0.183091
H        2.045402   -2.415598   -0.566835
H        1.486009   -1.415891   -1.999262
C        2.925622   -0.285928    1.010634
H        2.747886   -1.215488    1.561452
H        4.007931   -0.195196    0.837845
H        2.625773    0.551007    1.650582

29
Ni-H-c_041, G=-880.868085 a.u., freq(imag)=i58.74
C       -0.734916    2.148541    0.200699
H       -0.754689    3.240039    0.306378
C       -1.929837    1.462052    0.310524
H       -2.869553    1.967787    0.504035
N        0.460606    1.583382   -0.031166
C        1.594414    2.482552   -0.140109
H        2.120717    2.361754   -1.099416
H        1.281376    3.534935   -0.079182
H        2.334236    2.322149    0.660050
C       -2.785592   -0.872312   -1.312666
H       -2.679940   -1.955597   -1.430173
H       -3.838495   -0.630278   -1.127458
H       -2.470242   -0.384250   -2.238920
C       -2.401186   -1.213242    1.518456
H       -3.455332   -0.960908    1.681448
H       -2.311692   -2.290447    1.346242
H       -1.834350   -0.950593    2.415844
P       -1.725505   -0.269648    0.078104
Ni       0.432386   -0.383692   -0.235663
C        2.613640   -0.578399   -0.110706
C        2.164125   -1.370646   -1.130356
H        2.930702    0.431585   -0.343967
H        0.052835   -1.820402   -0.324326
H        2.057511   -2.443368   -1.015029
H        2.093850   -0.986358   -2.145758
C        2.942804   -1.078829    1.270718
H        2.542037   -2.083164    1.440535
H        4.032136   -1.115981    1.414369
H        2.539718   -0.410783    2.041117

25
Ni-H-c_042, G=-897.802234 a.u., freq(imag)=i75.45
C       -2.357935    0.948483    0.025980
H       -3.400802    1.237484    0.011694
C       -1.316359    1.830825    0.144217
H       -1.564525    2.879723    0.340028
N       -0.014603    1.512994    0.021881
C        0.935167    2.595075    0.209109
H        1.588494    2.435078    1.080892
H        1.587039    2.723114   -0.668752
H        0.423373    3.554809    0.366849
S       -1.913311   -0.688339   -0.428430
C       -2.214230   -1.693865    1.094948
H       -3.289338   -1.701456    1.290120
H       -1.865371   -2.711402    0.901888
H       -1.682519   -1.263121    1.944742
Ni       0.312125   -0.380285   -0.355441
C        2.400638   -0.218006   -0.019623
C        2.199231   -1.028142   -1.115289
H        2.568639    0.838372   -0.192350
H        0.305108   -1.846623   -0.557481
H        2.330289   -2.103071   -1.059536
H        2.156033   -0.606788   -2.117313
C        2.738719   -0.732163    1.355364
H        2.476155   -1.789180    1.465594
H        3.816169   -0.626850    1.547344
H        2.215574   -0.162878    2.132101

25
Ni-H-c_043, G=-959.571496 a.u., freq(imag)=i101.84
C        2.619487   -0.328631   -0.260475
H        3.663139   -0.579434   -0.401325
C        2.124888    0.893606   -0.132197
H        2.803077    1.746080   -0.169774
N        0.716250    1.197657    0.051721
C        0.300894    2.078659   -1.087190
H       -0.733714    2.394047   -0.946633
H        0.934770    2.972879   -1.135489
H        0.389748    1.524333   -2.023597
C        0.580252    1.942785    1.344675
H       -0.463363    2.227642    1.492202
H        0.902806    1.301529    2.167508
H        1.192437    2.853384    1.335512
Cl       1.553726   -1.729130   -0.207747
Ni      -0.393987   -0.583998    0.145274
C       -2.313373    0.277752    0.124665
C       -2.264894   -0.661843    1.142004
H       -2.092334    1.310880    0.384187
H       -0.998065   -1.907834    0.184148
H       -2.791679   -1.607742    1.060240
H       -1.953792   -0.382513    2.147131
C       -2.995027    0.047901   -1.195403
H       -3.141515   -1.016294   -1.399869
H       -3.981417    0.531873   -1.180995
H       -2.438920    0.493340   -2.027737

25
Ni-H-c_044, G=-599.202634 a.u., freq(imag)=i93.56
C        2.399852   -1.082716   -0.357818
H        3.264607   -1.703960   -0.544363
C        2.315744    0.222417   -0.168145
H        3.213054    0.837982   -0.189667
N        1.041150    0.878765    0.065517
C        0.825216    1.879016   -1.026174
H       -0.105879    2.418872   -0.844451
H        1.649264    2.602866   -1.056736
H        0.765786    1.362194   -1.986084
C        1.104096    1.575364    1.387758
H        0.158885    2.091810    1.569739
H        1.276548    0.841705    2.177888
H        1.914463    2.315220    1.400010
F        1.229542   -1.823180   -0.324706
Ni      -0.382317   -0.660729    0.087285
C       -2.102770    0.509737    0.169823
C       -2.176842   -0.476523    1.146311
H       -1.695277    1.476543    0.460057
H       -1.197251   -1.860532    0.031617
H       -2.863131   -1.312270    1.050913
H       -1.790336   -0.299284    2.148745
C       -2.866600    0.466794   -1.123694
H       -3.202958   -0.544488   -1.367811
H       -3.752752    1.110955   -1.037643
H       -2.276246    0.855537   -1.960822

25
Ni-H-c_045, G=-574.827289 a.u., freq(imag)=i163.11
C        2.223459   -1.114358   -0.479758
H        3.126378   -1.673296   -0.748794
C        2.282749    0.215125   -0.263360
H        3.178572    0.827095   -0.325563
O        1.119002   -1.821057   -0.391049
N        1.031762    0.870617    0.114624
C        0.760236    1.996208   -0.807350
H        0.652680    1.606657   -1.821563
H       -0.155279    2.520438   -0.517159
H        1.591636    2.716807   -0.792489
C        1.137047    1.377821    1.505799
H        1.333100    0.537780    2.174912
H        1.962404    2.099971    1.593143
H        0.209145    1.876293    1.807195
Ni      -0.322145   -0.724066    0.055577
C       -2.007802    0.484989    0.258580
C       -2.257403   -0.713226    0.910354
H       -1.632607    1.318629    0.847181
H       -1.096511   -1.969963    0.060932
H       -2.971556   -1.426178    0.509772
H       -2.028833   -0.836638    1.966306
C       -2.627168    0.821528   -1.076271
H       -2.935862   -0.084595   -1.607722
H       -3.517106    1.452804   -0.940694
H       -1.937166    1.373659   -1.723546

29
Ni-H-c_046, G=-614.479035 a.u., freq(imag)=i105.79
C        2.401846    0.219897   -0.312286
H        3.465218    0.101770   -0.489334
C        1.776519    1.382189   -0.169508
H        2.308189    2.328183   -0.234209
O        1.658318   -0.942954   -0.273890
N        0.340256    1.422188    0.061453
C       -0.287418    2.215104   -1.037867
H       -0.115582    1.711062   -1.990920
H       -1.360688    2.306281   -0.861325
H        0.145749    3.222541   -1.081544
C        2.399687   -2.187704   -0.131738
H        3.198490   -2.206544   -0.876970
H        2.806107   -2.258070    0.880243
H        1.687989   -2.987572   -0.319086
C        0.091219    2.092597    1.373617
H       -0.983968    2.159871    1.555219
H        0.559835    1.513205    2.171719
H        0.509005    3.107550    1.375181
Ni      -0.234585   -0.585189    0.132067
C       -2.297117   -0.208372    0.157638
C       -2.027642   -1.186449    1.100737
H       -2.330006    0.823714    0.498508
H       -0.463238   -2.024541    0.192357
H       -2.320884   -2.218861    0.938391
H       -1.793880   -0.922192    2.130266
C       -2.911468   -0.494503   -1.185647
H       -2.792740   -1.543284   -1.472546
H       -3.986734   -0.271911   -1.148044
H       -2.486552    0.135871   -1.974493

33
Ni-H-c_047, G=-920.525953 a.u., freq(imag)=i95.04
C        2.067104    1.279259   -0.092217
H        3.088164    1.661132   -0.136746
C        1.001748    2.074994   -0.147318
H        1.135271    3.151438   -0.238187
N        1.979142   -0.173581    0.037161
P       -0.646612    1.316725   -0.048442
C        2.733101   -0.773552   -1.113723
H        3.754680   -0.373031   -1.146885
H        2.768655   -1.855778   -0.990015
H        2.220674   -0.530396   -2.046329
C        2.654476   -0.557464    1.321749
H        2.679024   -1.644675    1.398218
H        3.678983   -0.164005    1.344020
H        2.092937   -0.144976    2.161913
C       -1.541965    1.991420   -1.516700
H       -2.589557    1.677390   -1.490051
H       -1.507371    3.085801   -1.525275
H       -1.088313    1.613158   -2.437162
C       -1.436571    2.192852    1.374415
H       -1.379805    3.277924    1.238805
H       -2.490018    1.909982    1.455076
H       -0.931476    1.923132    2.306138
Ni       0.086478   -0.899120    0.043657
C       -1.885701   -1.826840    0.423679
C       -1.235742   -2.489022   -0.592865
H       -1.711644   -2.177918    1.442570
H        0.780599   -2.187168    0.134484
H       -1.464308   -2.258993   -1.633254
H       -0.704494   -3.416402   -0.418902
C       -3.113824   -0.981157    0.223931
H       -3.181968   -0.581742   -0.792054
H       -3.992544   -1.621633    0.383490
H       -3.189450   -0.166601    0.948550

25
Ni-H-c_048, G=-897.815432 a.u., freq(imag)=i162.21
C        2.543804   -0.304410   -0.415767
H        3.594698   -0.462412   -0.653321
C        2.091107    0.943113   -0.255195
H        2.719163    1.829317   -0.343270
N        0.696567    1.195226    0.106878
C        0.153781    2.220904   -0.815809
H       -0.862830    2.492904   -0.524112
H        0.776008    3.128064   -0.796435
H        0.147256    1.818703   -1.830847
C        0.669954    1.715122    1.502289
H       -0.357024    1.945809    1.800633
H        1.080477    0.954464    2.168843
H        1.273251    2.631096    1.586849
S        1.541244   -1.733374   -0.258887
Ni      -0.328247   -0.615067    0.126830
C       -2.262111    0.197709    0.213462
C       -2.285066   -1.031031    0.857933
H       -2.122365    1.089008    0.822168
H       -0.807905   -1.999195    0.221312
H       -2.799859   -1.878080    0.413202
H       -2.116278   -1.106063    1.929380
C       -2.870248    0.393530   -1.155349
H       -2.927783   -0.555604   -1.698359
H       -3.890554    0.795268   -1.072253
H       -2.298541    1.096374   -1.770372

29
Ni-H-c_049, G=-937.470649 a.u., freq(imag)=i90.25
C        2.294127    0.871756   -0.419001
H        3.333840    1.120692   -0.611040
C        1.392715    1.795168   -0.097603
H        1.670795    2.846021   -0.010693
N       -0.010274    1.496317    0.159454
C       -0.827238    2.272821   -0.824614
H       -1.886782    2.135847   -0.604901
H       -0.592502    3.343330   -0.765321
H       -0.614244    1.914480   -1.833566
C       -0.311873    1.973400    1.546157
H       -1.373237    1.835816    1.759177
H        0.280098    1.400607    2.262905
H       -0.071317    3.039323    1.651132
S        1.777501   -0.809204   -0.693454
C        2.784239   -1.734458    0.536845
H        2.583810   -1.384750    1.549841
H        2.502498   -2.784398    0.434505
H        3.839616   -1.612901    0.283441
Ni      -0.305224   -0.570872    0.051520
C       -2.434037   -0.523995    0.256756
C       -1.976207   -1.607679    0.977022
H       -2.580128    0.412859    0.789480
H       -0.284885   -2.035121    0.032994
H       -2.128215   -2.621648    0.619740
H       -1.709844   -1.511860    2.027506
C       -3.084365   -0.648491   -1.095446
H       -2.847920   -1.604731   -1.571410
H       -4.175540   -0.586979   -0.983458
H       -2.792041    0.159750   -1.774515

21
Ni-H-c_050, G=-821.332477 a.u., freq(imag)=i72.82
C       -1.936318   -1.739974    0.270990
H       -2.599260   -2.597976    0.436425
C       -2.502396   -0.402700    0.177164
H       -3.579963   -0.273877    0.230834
O       -0.714508   -1.970551    0.179128
P       -1.355911    0.816261    0.023204
C       -2.178380    2.448865   -0.122779
H       -3.262595    2.365454   -0.016241
H       -1.783144    3.124010    0.644618
H       -1.939438    2.882724   -1.101334
Ni       0.608575   -0.592106   -0.161629
C        2.154130    0.912224   -0.055862
C        2.314365    0.149493   -1.192822
H        1.572634    1.829902   -0.132903
H        1.562205   -1.674305   -0.308807
H        3.091787   -0.605790   -1.256993
H        1.853766    0.442460   -2.134886
C        2.929607    0.719917    1.214427
H        3.463818   -0.233624    1.230716
H        3.664954    1.531211    1.308114
H        2.283802    0.782319    2.098279

17
Ni-H-c_051, G=-838.274577 a.u., freq(imag)=i65.37
C       -2.459862   -0.847003    0.327677
H       -3.372888   -1.419665    0.528108
C       -2.537348    0.620910    0.116233
H       -3.511504    1.107843    0.147707
O       -1.375332   -1.433395    0.279048
S       -1.168067    1.467278   -0.157999
Ni       0.276677   -0.507137   -0.123966
C        2.132334    0.606953   -0.108171
C        2.117485   -0.278556   -1.165816
H        1.770250    1.620082   -0.284250
H        0.960702   -1.784236   -0.106672
H        2.701352   -1.193841   -1.140522
H        1.737490    0.021879   -2.141428
C        2.839272    0.370603    1.192709
H        3.146711   -0.671166    1.314349
H        3.737130    1.004137    1.223314
H        2.224242    0.668071    2.050245

17
Ni-H-c_052, G=-900.524589 a.u., freq(imag)=i152.17
C       -2.506986    0.653395    0.043041
H       -3.354768    1.318539    0.017034
C       -2.444149   -0.663632    0.323563
H       -3.387035   -1.168888    0.562249
O       -1.376514   -1.419361    0.348423
Cl      -0.940796    1.427526   -0.339713
Ni       0.250183   -0.602851   -0.043427
C        2.050949    0.411428   -0.335930
C        2.292671   -0.934073   -0.558890
H        1.808399    1.032801   -1.197468
H        0.857471   -1.913027    0.138278
H        2.847872   -1.522529    0.166780
H        2.239112   -1.354174   -1.559353
C        2.475124    1.132380    0.919911
H        2.636746    0.434035    1.747520
H        3.416368    1.672063    0.743923
H        1.730696    1.870969    1.234564

17
Ni-H-c_053, G=-540.150939 a.u., freq(imag)=i79.37
C       -2.064290    1.239846   -0.014808
H       -2.545203    2.202430   -0.053748
C       -2.506334   -0.017570    0.112687
H       -3.578857   -0.198793    0.221703
O       -1.727101   -1.083966    0.114982
F       -0.648870    1.332910   -0.149787
Ni       0.054252   -0.627465   -0.049046
C        2.013104    0.200783   -0.424091
C        2.163198   -1.022959    0.175861
H        2.035189    0.244341   -1.513741
H        0.298952   -2.049700   -0.024312
H        2.309908   -1.109339    1.250389
H        2.374407   -1.913224   -0.405812
C        2.159715    1.515988    0.298313
H        2.012660    1.404061    1.377429
H        3.176602    1.898837    0.134807
H        1.461566    2.269408   -0.072978

21
Ni-H-c_054, G=-555.408252 a.u., freq(imag)=i307.69
C       -2.432197   -0.712748    0.234537
H       -3.423723   -1.149619    0.383609
C       -2.313955    0.549530   -0.212197
H       -3.087888    1.246437   -0.505358
O       -1.399126   -1.488784    0.504721
O       -0.973004    0.976860   -0.444238
C       -0.740242    2.321036   -0.011813
H       -1.458446    2.987348   -0.503826
H       -0.850293    2.407606    1.075623
H        0.269328    2.599683   -0.316258
Ni       0.180966   -0.643769    0.004092
C        1.955991    0.308106   -0.404445
C        2.147529   -1.051561   -0.638690
H        1.660917    0.930119   -1.248883
H        0.859095   -1.919477    0.247913
H        2.795445   -1.635574    0.010392
H        1.989592   -1.474462   -1.627524
C        2.551191    1.009106    0.793618
H        2.791966    0.296324    1.589362
H        3.479352    1.529498    0.516967
H        1.874752    1.762229    1.213465

25
Ni-H-c_055, G=-861.464507 a.u., freq(imag)=i49.44
C        1.756675   -1.864604   -0.412430
H        2.373848   -2.746394   -0.629783
C        2.342006   -0.629513   -0.341789
H        3.406202   -0.489696   -0.504838
O        0.491754   -2.140033   -0.247645
C        1.363052    1.993915   -1.257354
H        1.105234    1.586987   -2.239372
H        0.695731    2.835809   -1.039846
H        2.392788    2.367301   -1.292398
C        1.726390    1.546374    1.556908
H        1.724749    0.841384    2.393235
H        2.737593    1.953286    1.443153
H        1.042807    2.370514    1.791970
P        1.181996    0.660970    0.019654
Ni      -0.699593   -0.744754    0.154632
C       -2.066218    0.897447    0.107493
C       -2.311298    0.109720    1.211365
H       -1.445522    1.781232    0.230533
H       -1.727464   -1.810699    0.199499
H       -3.143336   -0.584074    1.235896
H       -1.852395    0.337295    2.171272
C       -2.848434    0.814268   -1.176039
H       -3.407151   -0.123716   -1.242237
H       -3.560791    1.649252   -1.239111
H       -2.190697    0.884701   -2.050244

21
Ni-H-c_056, G=-878.408861 a.u., freq(imag)=i124.05
C       -2.496280    0.109401   -0.214490
H       -3.470531    0.516486   -0.455251
C       -2.293919   -1.105485    0.365250
H       -3.166377   -1.707414    0.648952
O       -1.142027   -1.655970    0.629477
S       -1.048348    0.982285   -0.716831
C       -0.919493    2.340522    0.524104
H       -0.862646    1.929502    1.533832
H       -0.024852    2.928089    0.299015
H       -1.799039    2.982166    0.431515
Ni       0.379322   -0.743100    0.037334
C        2.090854    0.392767   -0.430300
C        2.361573   -0.944715   -0.665988
H        1.743088    1.000399   -1.262947
H        1.120856   -1.923459    0.487010
H        3.034085   -1.497152   -0.017080
H        2.185261   -1.390027   -1.642045
C        2.625376    1.127899    0.773538
H        2.925369    0.431919    1.563553
H        3.505737    1.723982    0.494565
H        1.889145    1.821189    1.194323

21
Ni-H-c_057, G=-940.153230 a.u., freq(imag)=i84.87
C       -2.679344   -0.014094   -0.025500
H       -3.745737   -0.185107   -0.070665
C       -2.074655    1.147917   -0.239837
H       -2.631833    2.050090   -0.472179
O       -0.701719    1.277540   -0.199730
C       -0.261757    2.642469    0.074930
H       -0.644039    2.957698    1.048314
H        0.824620    2.629676    0.085236
H       -0.621889    3.299841   -0.720232
Cl      -1.722919   -1.442608    0.351562
Ni       0.350802   -0.521115   -0.047765
C        2.282799    0.236307   -0.302327
C        2.158658   -0.908031   -1.074391
H        2.049222    1.182782   -0.789959
H        0.872916   -1.835671    0.222317
H        2.652460   -1.833951   -0.793146
H        1.798167   -0.855340   -2.100151
C        3.037763    0.306828    0.995479
H        3.194202   -0.683320    1.432120
H        4.022105    0.760341    0.814892
H        2.529949    0.939807    1.732048

21
Ni-H-c_058, G=-579.781629 a.u., freq(imag)=i108.35
C       -2.581758   -0.741146    0.177834
H       -3.511212   -1.282281    0.267545
C       -2.357088    0.517366   -0.167291
H       -3.148510    1.217483   -0.409501
O       -1.053904    0.970962   -0.264295
C       -0.908865    2.406759   -0.061404
H       -1.186451    2.663040    0.963787
H        0.136099    2.645784   -0.244928
H       -1.541369    2.932232   -0.781101
F       -1.467584   -1.524368    0.456350
Ni       0.284099   -0.593502    0.009400
C        2.057260    0.411979   -0.331294
C        2.104853   -0.811578   -0.992075
H        1.680582    1.264213   -0.898038
H        1.001578   -1.786827    0.371487
H        2.749024   -1.613675   -0.642682
H        1.740196   -0.910489   -2.013196
C        2.806202    0.717121    0.935099
H        3.110877   -0.191851    1.460773
H        3.711537    1.288200    0.686525
H        2.218754    1.340840    1.618133

29
Ni-H-c_059, G=-901.112839 a.u., freq(imag)=i39.74
C        2.209495   -1.152568   -0.316141
H        3.007351   -1.872387   -0.475809
C        2.372939    0.171084   -0.283997
H        3.365940    0.585366   -0.435809
O        0.960445   -1.730409   -0.157561
C        0.872350    2.403687   -1.397793
H        0.722442    1.872399   -2.341757
H        0.046620    3.109209   -1.258521
H        1.807712    2.970139   -1.451084
C        0.958961   -3.190860   -0.089139
H        1.497298   -3.584590   -0.954355
H        1.429800   -3.506460    0.844900
H       -0.082939   -3.494940   -0.117313
C        1.306537    2.237632    1.473554
H        0.479542    2.927382    1.672075
H        1.445877    1.598853    2.350167
H        2.217365    2.822359    1.308828
P        0.909807    1.200653   -0.000121
Ni      -0.629039   -0.567853    0.206499
C       -2.374474    0.671876    0.030068
C       -2.365624    0.004109    1.240362
H       -1.968677    1.680732   -0.001057
H       -1.451918   -1.784616    0.320930
H       -3.012149   -0.849375    1.413511
H       -1.932200    0.465364    2.125938
C       -3.169203    0.244003   -1.169196
H       -3.519648   -0.787636   -1.081449
H       -4.043943    0.901547   -1.269954
H       -2.591931    0.346248   -2.095216

21
Ni-H-c_060, G=-878.399783 a.u., freq(imag)=i32.96
C       -2.460260    0.041430    0.552925
H       -3.470539   -0.019314    0.951340
C       -1.856258    1.229313    0.506139
H       -2.268476    2.183382    0.818852
O       -0.525278    1.305767    0.035697
C       -0.392371    2.308898   -0.988514
H       -0.749295    3.270238   -0.601701
H        0.664954    2.393867   -1.237644
H       -0.971220    2.028432   -1.874348
S       -1.707319   -1.463376    0.036597
Ni       0.291977   -0.574180   -0.212794
C        2.247116    0.265607   -0.077552
C        2.391493   -1.001061   -0.589022
H        2.189898    1.090864   -0.785504
H        0.606417   -1.985099   -0.381766
H        2.712513   -1.825741    0.040463
H        2.435506   -1.175424   -1.660224
C        2.489773    0.634696    1.363842
H        2.498274   -0.251239    2.006800
H        3.459490    1.141290    1.470432
H        1.719508    1.320353    1.733498

25
Ni-H-c_061, G=-918.054149 a.u., freq(imag)=i79.17
C       -2.286936    0.843369    0.301194
H       -3.324620    1.001924    0.573969
C       -1.373173    1.800622    0.449444
H       -1.596806    2.789084    0.840223
O       -0.045679    1.587639    0.125126
C        0.658052    2.806523   -0.250351
H        0.555123    3.541124    0.552448
H        1.705590    2.546699   -0.376790
H        0.247387    3.193383   -1.186114
S       -1.846481   -0.688856   -0.489001
C       -2.279544   -1.930207    0.800230
H       -3.358867   -1.892764    0.961984
H       -2.004682   -2.905691    0.393860
H       -1.740113   -1.736772    1.727567
Ni       0.369886   -0.396636   -0.373864
C        2.451310   -0.246499    0.077834
C        2.336788   -1.159123   -0.945230
H        2.636849    0.790269   -0.196070
H        0.414286   -1.808321   -0.691687
H        2.437518   -2.225001   -0.762183
H        2.383026   -0.847655   -1.986313
C        2.660294   -0.606278    1.523189
H        2.416490   -1.653878    1.722545
H        3.713765   -0.446471    1.790343
H        2.066621    0.030013    2.189570

21
Ni-H-c_062, G=-1144.302407 a.u., freq(imag)=i112.13
C       -2.712714   -0.115701    0.044141
H       -3.797482   -0.221572    0.084448
C       -2.151410    1.192582    0.146737
H       -2.812124    2.038639    0.321903
S       -1.850185   -1.532747   -0.142414
P       -0.480219    1.333845   -0.090478
C        0.016124    3.075542    0.204967
H       -0.857318    3.730037    0.262155
H        0.572915    3.138592    1.148321
H        0.677623    3.416418   -0.597700
Ni       0.314674   -0.848631   -0.037472
C        2.489991   -0.544539   -0.345985
C        2.300163   -1.326675    0.768404
H        2.579417   -1.055200   -1.307668
H        0.410985   -2.265670    0.298256
H        2.306417   -0.889726    1.766301
H        2.388720   -2.406408    0.719475
C        2.935841    0.890904   -0.323314
H        2.736223    1.375780    0.637083
H        4.023495    0.907571   -0.479933
H        2.498540    1.476820   -1.137315

25
Ni-H-c_063, G=-1246.207270 a.u., freq(imag)=i15.82
C        2.394198   -1.341744   -0.319243
H        3.207671   -2.041509   -0.474489
C        2.466907   -0.016308   -0.294250
H        3.445545    0.437323   -0.448264
P        0.998329    1.034135   -0.015306
C        1.022627    2.214667   -1.432711
H        0.224918    2.953887   -1.305524
H        1.979201    2.743755   -1.489147
H        0.853187    1.677552   -2.370152
C        1.458189    2.069534    1.441188
H        0.659064    2.791984    1.637556
H        1.580037    1.437230    2.325158
H        2.387928    2.618188    1.260291
Cl       0.854770   -2.207390   -0.082361
Ni      -0.723894   -0.567232    0.233795
C       -2.415507    0.740445   -0.061153
C       -2.369754    0.261885    1.234328
H       -1.937927    1.696393   -0.271305
H       -1.640465   -1.710787    0.366352
H       -3.037706   -0.527981    1.562883
H       -1.866156    0.825334    2.017623
C       -3.301986    0.197701   -1.142072
H       -3.734016   -0.769284   -0.872930
H       -4.119847    0.910496   -1.318119
H       -2.766494    0.096445   -2.092987

25
Ni-H-c_064, G=-1184.454081 a.u., freq(imag)=i36.94
C        2.412529   -1.169731   -0.333833
H        3.322822   -1.745799   -0.507764
C        2.467988    0.178895   -0.282409
H        3.402257    0.720117   -0.419696
P        0.910216    1.020530    0.014565
C        0.767982    2.296909   -1.322345
H       -0.117218    2.923029   -1.165768
H        1.652046    2.943566   -1.346746
H        0.672354    1.794189   -2.289131
C        1.171235    2.071504    1.519562
H        0.275638    2.668062    1.726452
H        1.361788    1.421731    2.378606
H        2.022446    2.749500    1.392515
S        0.977172   -2.168168   -0.141552
Ni      -0.634535   -0.684401    0.195862
C       -2.333385    0.643053    0.047853
C       -2.411074   -0.095126    1.205991
H       -1.913085    1.645065    0.101989
H       -1.391945   -1.956257    0.256472
H       -3.060199   -0.959780    1.282481
H       -2.017871    0.293765    2.142728
C       -3.066618    0.303669   -1.222412
H       -3.418549   -0.731872   -1.213663
H       -3.935593    0.965606   -1.347839
H       -2.427847    0.440000   -2.102871

29
Ni-H-c_065, G=-1224.099828 a.u., freq(imag)=i90.49
C        2.318589    1.204511   -0.162064
H        3.351847    1.545212   -0.187253
C        1.274617    2.028358   -0.048080
H        1.443210    3.102400    0.027597
P       -0.432748    1.376059    0.002740
C       -1.268466    2.214635   -1.415379
H       -2.335361    1.971446   -1.408203
H       -1.157928    3.301813   -1.350432
H       -0.838558    1.866480   -2.358764
C       -1.127609    2.234295    1.484563
H       -2.208654    2.082160    1.539619
H       -0.670813    1.838709    2.396103
H       -0.934176    3.310469    1.426597
S        2.098553   -0.550439   -0.453281
C        3.093238   -1.283949    0.906768
H        3.061310   -2.365417    0.762465
H        4.122339   -0.930666    0.810151
H        2.680691   -1.018217    1.880390
Ni      -0.081275   -0.943098   -0.089109
C       -2.111906   -1.651537    0.448959
C       -1.652609   -2.320734   -0.661491
H       -1.890371   -2.087907    1.424744
H        0.472949   -2.305967   -0.109204
H       -1.940417   -1.996236   -1.661231
H       -1.219802   -3.311243   -0.589403
C       -3.218377   -0.633449    0.420053
H       -3.308056   -0.143217   -0.553897
H       -4.165170   -1.157810    0.610791
H       -3.117838    0.118094    1.206407

17
Ni-H-c_066, G=-1223.505300 a.u., freq(imag)=i67.61
C       -2.177451    1.287211    0.019930
H       -2.849962    2.144325    0.024186
C       -2.733380    0.090481    0.228725
H       -3.770348   -0.155647    0.409285
S       -0.489792    1.639290   -0.251638
Cl      -1.679059   -1.348856    0.236389
Ni       0.385816   -0.467503   -0.130080
C        2.285168    0.420917   -0.157560
C        2.269548   -0.679973   -1.002171
H        2.093632    1.399111   -0.591074
H        0.867506   -1.858864    0.053625
H        2.776022   -1.600294   -0.732032
H        2.018524   -0.565227   -2.054254
C        2.897418    0.410218    1.216824
H        2.982323   -0.606186    1.613851
H        3.904733    0.849015    1.176977
H        2.307555    1.012637    1.914776

21
Ni-H-c_067, G=-1201.395811 a.u., freq(imag)=i43.07
C       -2.511643    0.673181    0.043748
C       -1.766179    1.779882    0.220447
S       -1.700763   -0.829499   -0.457539
S       -0.025141    1.871123    0.119078
C       -2.034469   -1.944068    0.966818
H       -3.114718   -2.084655    1.052887
H       -1.552296   -2.899622    0.751672
H       -1.632668   -1.515695    1.885870
H       -3.597069    0.655564    0.076664
H       -2.273813    2.717992    0.444927
Ni       0.463749   -0.317190   -0.332170
C        2.524299    0.203264    0.023846
C        2.423368   -0.571954   -1.109442
H        2.521058    1.284142   -0.090392
H        0.631226   -1.790829   -0.475510
H        2.697046   -1.621155   -1.102697
H        2.301751   -0.111127   -2.087131
C        2.942455   -0.320595    1.370818
H        2.849158   -1.409734    1.427172
H        3.991143   -0.054475    1.565568
H        2.341681    0.126681    2.169683

21
Ni-H-c_068, G=-1263.141785 a.u., freq(imag)=i62.94
C       -2.398082    0.773826   -0.212563
H       -3.197510    1.497167   -0.353125
C       -2.697675   -0.461105    0.175348
H       -3.696256   -0.836241    0.367527
S       -0.756921    1.314756   -0.636095
C       -0.491334    2.646384    0.607810
H        0.495256    3.070446    0.408475
H       -1.245856    3.421047    0.456905
H       -0.540527    2.247995    1.621704
Cl      -1.462432   -1.696766    0.432368
Ni       0.495423   -0.623254   -0.106483
C        2.385684    0.344763   -0.233892
C        2.369039   -0.765868   -1.061544
H        2.117487    1.304133   -0.675519
H        1.130258   -1.889668    0.219890
H        2.915901   -1.666975   -0.800925
H        2.050344   -0.683062   -2.099326
C        3.055559    0.386920    1.109124
H        3.260808   -0.614320    1.497157
H        4.010657    0.922147    1.014102
H        2.460526    0.937845    1.846237

23
Ni-H-c_069, G=-1078.500077 a.u., freq(imag)=i139.29
C       -1.654455   -0.719553    0.105224
C       -1.614228    0.655464   -0.068185
C       -2.797880    1.385681   -0.098010
C       -4.006246    0.699251    0.049567
C       -4.026740   -0.687089    0.223381
C       -2.836001   -1.419136    0.253531
H       -2.774245    2.461594   -0.233378
H       -4.935996    1.257892    0.027284
H       -4.971580   -1.207978    0.336543
H       -2.818313   -2.495492    0.386856
F       -0.450703   -1.419038    0.132384
Cl      -0.042706    1.453258   -0.244868
Ni       1.345178   -0.522736   -0.138799
C        3.148550    0.530395   -0.094232
C        3.291010   -0.581325   -0.918216
H        2.838881    1.466613   -0.561108
H        2.027170   -1.780346    0.020330
H        3.897580   -1.428557   -0.609284
H        3.068872   -0.521153   -1.982220
C        3.698721    0.625718    1.298605
H        3.944026   -0.355254    1.714478
H        4.617791    1.228272    1.273988
H        3.006790    1.140530    1.974194

25
Ni-H-c_070, G=-1055.195149 a.u., freq(imag)=i219.67
C       -3.923206   -0.702881    0.183332
C       -4.271898    0.660974    0.014456
C       -3.423890    1.731427   -0.167647
C       -2.683823   -1.307445    0.207494
C       -2.010884    1.712635   -0.227246
C       -1.369107   -0.759729    0.071281
C       -1.167889    0.639351   -0.121739
H       -4.763236   -1.380557    0.313510
H       -5.335685    0.881905    0.032004
H       -3.879463    2.710932   -0.279733
H       -2.689013   -2.384711    0.352648
H       -1.513024    2.667371   -0.376900
F        0.166307    1.001263   -0.229013
S       -0.046369   -1.846559    0.150498
Ni       1.650150   -0.457403   -0.120118
C        3.173238    0.933069   -0.292411
C        3.806257   -0.295287   -0.391146
H        2.880441    1.424880   -1.222739
H        2.560712   -1.586822   -0.056062
H        4.361829   -0.701901    0.450868
H        4.026691   -0.729649   -1.362461
C        3.176408    1.783734    0.951153
H        3.443356    1.206972    1.841884
H        3.911423    2.592519    0.839216
H        2.205671    2.264846    1.119065

23
Ni-H-c_071, G=-1016.745230 a.u., freq(imag)=i63.41
C       -1.659858   -0.692064    0.093823
C       -1.495455    0.679712   -0.071891
C       -2.691381    1.424072   -0.101083
C       -3.931718    0.800751    0.030105
C       -4.028518   -0.584827    0.196271
C       -2.863196   -1.355239    0.231245
H       -2.627598    2.500520   -0.227594
H       -4.834621    1.404537    0.002175
H       -4.996633   -1.065265    0.296959
H       -2.881438   -2.432805    0.357535
F       -0.488994   -1.468615    0.128593
S        0.107020    1.410190   -0.217358
Ni       1.284375   -0.536558   -0.099337
C        3.043620    0.564598   -0.119030
C        3.145943   -0.516304   -0.990740
H        2.733127    1.522227   -0.528920
H        1.949100   -1.840318    0.136941
H        3.769095   -1.371240   -0.752152
H        2.868802   -0.406823   -2.037098
C        3.679307    0.597745    1.243999
H        3.889317   -0.409380    1.617155
H        4.627501    1.152216    1.196044
H        3.037007    1.113789    1.964588

27
Ni-H-c_072, G=-1056.392289 a.u., freq(imag)=i76.48
C       -1.630724   -0.831162   -0.216517
C       -1.572692    0.473090    0.261840
C       -2.763522    1.048444    0.724906
C       -3.952703    0.319558    0.674194
C       -3.963743   -0.986859    0.176929
C       -2.784626   -1.586343   -0.277031
H       -2.750714    2.057477    1.125267
H       -4.872003    0.770911    1.032555
H       -4.890390   -1.550777    0.146552
H       -2.759218   -2.600714   -0.660082
F       -0.442398   -1.418925   -0.655629
S       -0.010147    1.350116    0.312853
C       -0.079263    2.339774   -1.242291
H       -0.905199    3.049638   -1.170091
H        0.863204    2.889418   -1.307235
H       -0.203524    1.695205   -2.113936
Ni       1.338945   -0.511274   -0.323144
C        3.116346    0.265087    0.515187
C        3.345415   -0.151223   -0.789164
H        2.849185    1.307706    0.681160
H        2.007793   -1.736211   -0.719826
H        3.915452   -1.051580   -0.996624
H        3.235674    0.540951   -1.622501
C        3.503694   -0.519807    1.733682
H        3.709948   -1.568089    1.501997
H        4.411830   -0.075683    2.165252
H        2.732353   -0.467464    2.510148

29
Ni-H-c_073, G=-1111.975868 a.u., freq(imag)=i170.41
C       -4.329843    0.442489    0.386442
C       -3.968930   -0.875167    0.386222
C       -2.664795   -1.419046    0.199844
C       -3.469727    1.564419    0.202778
C       -1.470486   -0.793690   -0.016148
C       -2.123636    1.632666   -0.032232
C       -1.100235    0.609102   -0.164959
H       -5.379592    0.670677    0.548483
H       -4.752654   -1.610857    0.542569
H       -2.620387   -2.504633    0.228040
H       -3.965552    2.530169    0.267397
H       -1.742009    2.643328   -0.105507
N        0.160958    0.916939   -0.421115
C        0.484615    2.295848   -0.801244
H        0.534564    2.965435    0.068140
H        1.454803    2.306801   -1.298396
H       -0.240197    2.702253   -1.514821
Cl      -0.106512   -1.924585   -0.217012
Ni       1.592699   -0.447653   -0.288871
C        3.140762    0.760933    0.417125
C        3.652135   -0.062693   -0.578817
H        2.798337    1.752059    0.136428
H        2.514496   -1.586890   -0.291240
H        4.346746   -0.862785   -0.340694
H        3.644405    0.253529   -1.620460
C        3.375629    0.530197    1.884348
H        3.660304   -0.504340    2.096854
H        4.189537    1.184165    2.227711
H        2.492677    0.784389    2.480765

29
Ni-H-c_074, G=-751.615066 a.u., freq(imag)=i168.83
C       -4.295055    0.099948    0.332126
C       -3.831952   -1.185562    0.273693
C       -2.483938   -1.608798    0.088746
C       -3.533535    1.302851    0.224311
C       -1.370900   -0.849749   -0.061880
C       -2.192708    1.509385    0.033749
C       -1.097894    0.572350   -0.116190
H       -5.363008    0.232573    0.480328
H       -4.558026   -1.986656    0.375568
H       -2.305494   -2.680702    0.056529
H       -4.120145    2.214155    0.314655
H       -1.895965    2.550849    0.008205
N        0.159120    0.933473   -0.308759
C        0.459577    2.351620   -0.510002
H        0.406432    2.918828    0.429007
H        1.467473    2.452035   -0.912367
H       -0.220331    2.812606   -1.235493
F       -0.213017   -1.597827   -0.232058
Ni       1.506413   -0.530549   -0.302429
C        3.187470    0.494062    0.322413
C        3.532199   -0.316293   -0.757731
H        2.907029    1.524051    0.120395
H        2.295314   -1.756730   -0.342015
H        4.172523   -1.183075   -0.625573
H        3.460300    0.058982   -1.777311
C        3.536485    0.169493    1.748074
H        3.752280   -0.893673    1.886477
H        4.430055    0.739673    2.038671
H        2.736835    0.462725    2.436910

37
Ni-H-c_075, G=-786.297226 a.u., freq(imag)=i93.04
C        3.488293    0.569118    1.188326
C        2.283969    1.186982    0.720873
C        1.234238    0.664670    0.021203
C        4.001869   -0.647895    0.846347
C        1.043216   -0.733201   -0.389403
C        3.421520   -1.595595   -0.051495
C        2.168403   -1.627392   -0.592280
H        4.088646    1.189206    1.848859
H        2.211483    2.233837    0.990696
H        4.971008   -0.913652    1.259471
H        4.062592   -2.433813   -0.315410
C       -0.484097   -2.401361   -1.208187
H       -0.267083   -3.209047   -0.496998
H       -1.536421   -2.456890   -1.485698
H        0.095498   -2.583018   -2.121615
H        1.957760   -2.486523   -1.219586
C        0.000797    2.808766    0.347658
H       -0.065234    2.627351    1.421411
H        0.858244    3.455521    0.125326
H       -0.906819    3.310311    0.016513
C        0.181833    1.804013   -1.853091
H        0.237994    0.873158   -2.416584
H       -0.715495    2.349718   -2.149265
H        1.069006    2.414706   -2.058792
N       -0.200332   -1.084034   -0.640619
N        0.097816    1.510951   -0.379052
Ni      -1.489005    0.328068   -0.126947
C       -2.953141   -1.038046    0.593348
C       -3.621544    0.005241   -0.011499
H       -2.743398   -1.922741    0.000808
H       -2.301736    1.504541    0.190026
H       -4.148500    0.750806    0.574750
H       -3.881616   -0.034231   -1.067179
C       -2.805969   -1.183790    2.084204
H       -2.984051   -0.238614    2.605902
H       -3.535385   -1.917025    2.454816
H       -1.813057   -1.556984    2.358717

27
Ni-H-c_076, G=-688.328942 a.u., freq(imag)=i85.49
C       -3.892044   -0.673984    0.224920
C       -2.806548   -1.490407    0.185857
C       -1.501583   -0.899082    0.049433
C       -1.368563    0.604604   -0.037576
C       -2.582556    1.402203    0.006481
C       -3.777915    0.776131    0.135933
H       -4.885770   -1.100857    0.324630
H       -2.874985   -2.570883    0.248703
H       -2.535723    2.482402   -0.050742
H       -4.691016    1.361737    0.177843
O       -0.454629   -1.581573   -0.007964
N       -0.133468    0.999120   -0.140419
C        0.212031    2.407942   -0.262836
H        0.788942    2.703440    0.621162
H        0.858473    2.530438   -1.138327
H       -0.645160    3.074382   -0.364968
Ni       1.169516   -0.592367   -0.197153
C        2.984959    0.492539    0.063226
C        3.136202   -0.354066   -1.013852
H        2.655655    1.510209   -0.132228
H        1.870836   -1.860284   -0.267712
H        3.730359   -1.259362   -0.942963
H        2.884522   -0.029784   -2.022104
C        3.531588    0.218713    1.436708
H        3.809796   -0.830845    1.564761
H        4.427877    0.833667    1.597131
H        2.817618    0.493220    2.221976

29
Ni-H-c_077, G=-727.247733 a.u., freq(imag)=i123.59
C       -3.769421   -1.176310    0.223428
C       -2.449783   -1.612930    0.119061
C       -1.241856   -0.899602   -0.007007
C       -4.272341    0.120001    0.244038
C       -1.080445    0.567799   -0.106061
C       -3.523382    1.299070    0.154479
C       -2.157195    1.494448    0.005181
H       -4.507149   -1.972966    0.306085
H       -2.288623   -2.688034    0.131936
H       -5.348786    0.231391    0.345427
H       -4.102408    2.220065    0.210505
O       -0.153942   -1.588999   -0.064362
N        0.189796    0.932817   -0.304073
H       -1.865436    2.538221   -0.022459
C        0.460655    2.342949   -0.527917
H       -0.201914    2.768843   -1.294798
H        0.342951    2.946977    0.385977
H        1.482740    2.477594   -0.883615
Ni       1.430432   -0.609757   -0.203663
C        3.173942    0.489744    0.094219
C        3.476257   -0.566448   -0.746386
H        2.931288    1.444870   -0.357818
H        2.122031   -1.903704   -0.125775
H        4.066296   -1.410105   -0.404657
H        3.404131   -0.456553   -1.826165
C        3.535436    0.517981    1.557758
H        3.700964   -0.491093    1.948372
H        4.456055    1.098586    1.713951
H        2.747525    0.991169    2.154252

33
Ni-H-c_078, G=-766.882733 a.u., freq(imag)=i163.06
C        3.788960    0.845531    0.535514
C        2.483943    1.353651    0.282666
C        1.321452    0.706588   -0.041414
C        4.229585   -0.447573    0.466048
C        1.053914   -0.725346   -0.211070
C        3.452684   -1.587936    0.127647
C        2.117657   -1.701382   -0.161135
H        4.521357    1.601560    0.805141
H        2.417447    2.431435    0.369297
H        5.278135   -0.628410    0.684181
H        4.001550   -2.526715    0.108144
O        0.169990    1.441283   -0.268953
N       -0.205554   -1.061297   -0.441592
H        1.794240   -2.715109   -0.360738
C       -0.521797   -2.441793   -0.806236
H       -1.528594   -2.482311   -1.221673
H        0.153661   -2.821875   -1.581064
H       -0.477357   -3.118756    0.057705
C        0.222105    2.892215   -0.351448
H        0.981690    3.186056   -1.079384
H       -0.764509    3.195550   -0.688367
H        0.432496    3.313857    0.634517
Ni      -1.507713    0.398546   -0.245226
C       -3.128315   -0.744402    0.382826
C       -3.600300    0.207139   -0.512305
H       -2.877169   -1.727067   -0.002905
H       -2.327789    1.610864   -0.150261
H       -4.219531    1.033238   -0.176929
H       -3.645837   -0.007237   -1.578371
C       -3.309739   -0.641945    1.873078
H       -3.504911    0.386149    2.192174
H       -4.165411   -1.259966    2.178811
H       -2.435433   -1.020215    2.413791

37
Ni-H-c_079, G=-1072.937525 a.u., freq(imag)=i39.74
C        3.622334    0.173792    1.236128
C        2.459479    0.907339    0.831120
C        1.367225    0.507757    0.113738
C        4.028948   -1.046471    0.781495
C        1.059024   -0.822273   -0.428369
C        3.375481   -1.864220   -0.196150
C        2.124725   -1.766402   -0.732582
H        4.275323    0.686920    1.937465
H        2.459013    1.940357    1.171354
H        4.976497   -1.425762    1.154985
H        3.961220   -2.712800   -0.543105
C       -0.546722   -2.282468   -1.468732
H       -0.420962   -3.187044   -0.859571
H       -1.585091   -2.223253   -1.792277
H        0.062902   -2.388067   -2.374035
H        1.868342   -2.542610   -1.444786
C        0.089786    3.085230    0.917070
H       -0.008538    2.737607    1.949164
H        1.027083    3.638630    0.800155
H       -0.742085    3.763676    0.705015
C        0.331513    2.380903   -1.902621
H        0.372082    1.580660   -2.646175
H       -0.475407    3.067366   -2.177087
H        1.282205    2.923496   -1.897845
N       -0.206320   -1.068094   -0.721402
P       -0.030041    1.669166   -0.241531
Ni      -1.608465    0.223895   -0.132496
C       -3.006750   -1.329482    0.547843
C       -3.744352   -0.224926    0.211908
H       -2.866651   -2.099183   -0.205839
H       -2.400987    1.418606    0.203908
H       -4.144035    0.438234    0.972591
H       -4.149607   -0.102376   -0.789886
C       -2.642185   -1.702417    1.960859
H       -2.763608   -0.858880    2.647602
H       -3.294741   -2.514986    2.307954
H       -1.612095   -2.068642    2.032840

27
Ni-H-c_080, G=-1011.299467 a.u., freq(imag)=i53.12
C        1.679410   -0.769726   -0.085682
C        1.357169    0.686771   -0.040692
C        2.466307    1.618667    0.085451
C        3.740002    1.156090    0.172984
C        4.034564   -0.256851    0.130313
C        3.039789   -1.186899    0.016537
H        2.272724    2.681184    0.155647
H        4.561720    1.855476    0.291589
H        5.069888   -0.577331    0.196351
H        3.261635   -2.248579   -0.010177
N        0.089690    1.009749   -0.128664
C       -0.307526    2.408094   -0.260354
H        0.476781    3.045205   -0.672398
H       -1.172426    2.456756   -0.926159
H       -0.609987    2.803695    0.718169
S        0.445318   -1.884753   -0.325106
Ni      -1.235904   -0.506592    0.014014
C       -3.081357    0.661331    0.345463
C       -2.937907   -0.243000    1.366781
H       -2.684333    1.661856    0.497280
H       -1.979187   -1.758693    0.035419
H       -3.514293   -1.161922    1.398286
H       -2.409582    0.025802    2.279583
C       -3.960619    0.460403   -0.855945
H       -4.301334   -0.574554   -0.945689
H       -4.844002    1.108207   -0.770927
H       -3.454218    0.746001   -1.786149

29
Ni-H-c_081, G=-1050.219262 a.u., freq(imag)=i56.15
C       -4.389576    0.481678   -0.009042
C       -4.015137   -0.828252    0.217154
C       -2.725161   -1.386881    0.236567
C       -3.517003    1.556996   -0.257206
C       -1.457244   -0.826855    0.083306
C       -2.137920    1.606643   -0.258872
C       -1.131032    0.605223   -0.025488
H       -5.453575    0.704435   -0.015280
H       -4.821512   -1.540031    0.383907
H       -2.705129   -2.462286    0.400059
H       -4.002446    2.506014   -0.480165
H       -1.742262    2.584655   -0.508053
N        0.159267    0.929102    0.064536
C        0.491619    2.342982    0.211199
H       -0.228518    2.871481    0.848187
H        1.465743    2.435981    0.691396
H        0.538780    2.870379   -0.754908
S       -0.120579   -1.937798    0.090707
Ni       1.520334   -0.516334   -0.076130
C        3.266145    0.720995   -0.229729
C        3.330196   -0.275007   -1.177081
H        2.851719    1.675637   -0.537996
H        2.280040   -1.765089    0.042741
H        3.981644   -1.134090   -1.060450
H        2.928691   -0.118332   -2.175726
C        4.028227    0.704092    1.069993
H        4.349962   -0.309347    1.329141
H        4.922275    1.340621    1.002624
H        3.420945    1.088701    1.898318

33
Ni-H-c_082, G=-1089.868886 a.u., freq(imag)=i88.82
C       -4.084648    0.634060    0.781023
C       -3.651095   -0.653385    0.923752
C       -2.461504   -1.238283    0.389674
C       -3.429359    1.683644    0.068028
C       -1.367615   -0.643352   -0.171831
C       -2.165075    1.744925   -0.447058
C       -1.081871    0.780168   -0.382837
H       -5.052709    0.882545    1.207273
H       -4.306722   -1.343359    1.448415
H       -2.440032   -2.322073    0.457983
H       -4.021613    2.586912   -0.060665
H       -1.910507    2.685106   -0.922499
N        0.177932    1.112547   -0.600458
C        0.493464    2.474447   -1.038279
H        0.337379    3.210153   -0.238338
H        1.535726    2.517637   -1.352901
H       -0.110634    2.769746   -1.904126
S       -0.030000   -1.660159   -0.845736
C       -0.024839   -3.176822    0.177749
H        0.894744   -3.700991   -0.089819
H       -0.016781   -2.930109    1.240576
H       -0.880064   -3.804481   -0.079920
Ni       1.576976   -0.267178   -0.286712
C        2.944914    1.046587    0.687775
C        3.691237    0.130860   -0.024163
H        2.710758    1.994145    0.212579
H        2.449271   -1.436509   -0.128879
H        4.232324   -0.664503    0.478663
H        3.986883    0.327349   -1.052556
C        2.736093    0.977053    2.176731
H        2.942335   -0.022544    2.571316
H        3.413969    1.683181    2.675628
H        1.716587    1.264090    2.456800

27
Ni-H-c_083, G=-1073.515754 a.u., freq(imag)=i198.47
C        1.772385   -0.692808   -0.061845
C        1.327773    0.653006   -0.021969
C        2.374210    1.602931    0.143738
C        3.709737    1.221921    0.229417
C        4.090190   -0.120113    0.156073
C        3.097330   -1.090754    0.003917
H        2.125833    2.655641    0.205388
H        4.467354    1.991413    0.355504
H        5.133205   -0.412684    0.222369
H        3.347414   -2.145734   -0.050718
N       -0.002825    0.961299   -0.177004
C       -0.306663    2.383317   -0.239002
H        0.275913    2.885583   -1.025885
H       -1.361107    2.525407   -0.482605
H       -0.100342    2.913369    0.706822
Cl       0.514148   -1.938499   -0.237575
Ni      -1.315529   -0.429274   -0.169403
C       -2.972819    0.545766    0.541498
C       -2.774899   -0.649039    1.234737
H       -2.536075    1.443606    0.970898
H       -2.148644   -1.506042   -0.745919
H       -3.423548   -1.505372    1.081047
H       -2.187241   -0.658420    2.151023
C       -4.058035    0.752136   -0.497538
H       -3.768250    0.360340   -1.478004
H       -4.984325    0.242973   -0.204908
H       -4.281350    1.816800   -0.618092

35
Ni-H-c_084, G=-747.826874 a.u., freq(imag)=i225.31
C        2.467374   -1.542661    0.032479
C        1.380105   -0.678338   -0.015772
C        1.531978    0.729067    0.074145
C        2.862218    1.213843    0.211267
C        3.942969    0.338919    0.263072
C        3.766061   -1.044504    0.175868
H        2.315381   -2.616461   -0.048047
H        3.038847    2.280886    0.280910
H        4.945065    0.748142    0.372804
H        4.613528   -1.721859    0.213744
C        0.592423    2.938146    0.107245
H       -0.375975    3.436323    0.062693
H        1.083311    3.243065    1.047255
H        1.212085    3.327754   -0.719232
C       -0.144325   -1.747482   -1.558101
H       -1.176647   -2.069177   -1.725099
H        0.122223   -0.990240   -2.298151
H        0.517371   -2.614935   -1.683744
N        0.408485    1.499857    0.030152
N       -0.003852   -1.160987   -0.198026
C       -0.341471   -2.175008    0.830281
H       -1.366490   -2.522912    0.686700
H        0.326998   -3.043198    0.773540
H       -0.247153   -1.721534    1.819085
Ni      -1.190287    0.542552   -0.150286
C       -3.007182   -0.462084   -0.028579
C       -3.214958    0.701311   -0.761128
H       -2.827562   -1.381964   -0.580445
H       -1.868697    1.837087   -0.262411
H       -3.808636    1.514172   -0.351641
H       -3.132576    0.701609   -1.845475
C       -3.497433   -0.608674    1.392877
H       -3.612147    0.369519    1.871897
H       -4.475488   -1.111149    1.418301
H       -2.814384   -1.203889    2.008514

29
Ni-H-c_085, G=-727.247733 a.u., freq(imag)=i123.59
C       -3.769421   -1.176310    0.223428
C       -2.449782   -1.612930    0.119061
C       -1.241856   -0.899602   -0.007007
C       -4.272341    0.120001    0.244037
C       -1.080445    0.567799   -0.106061
C       -3.523382    1.299070    0.154478
C       -2.157195    1.494447    0.005180
H       -4.507149   -1.972966    0.306085
H       -2.288622   -2.688034    0.131937
H       -5.348786    0.231391    0.345427
H       -4.102408    2.220065    0.210505
O       -0.153941   -1.588999   -0.064362
N        0.189796    0.932817   -0.304072
C        0.460654    2.342949   -0.527916
H        0.342950    2.946977    0.385978
H        1.482740    2.477595   -0.883613
H       -0.201913    2.768843   -1.294798
H       -1.865437    2.538221   -0.022460
Ni       1.430432   -0.609757   -0.203663
C        3.173942    0.489744    0.094219
C        3.476257   -0.566448   -0.746387
H        2.931288    1.444870   -0.357818
H        2.122031   -1.903704   -0.125775
H        4.066296   -1.410105   -0.404658
H        3.404131   -0.456552   -1.826165
C        3.535436    0.517980    1.557758
H        3.700964   -0.491094    1.948371
H        4.456056    1.098584    1.713951
H        2.747526    0.991168    2.154252

31
Ni-H-c_086, G=-728.410094 a.u., freq(imag)=i209.84
C        2.941770    0.996527    0.045390
C        1.625076    0.572066    0.032235
C        1.240486   -0.794310   -0.023805
C        2.302866   -1.724766   -0.115063
C        3.635532   -1.306314   -0.120354
C        3.968793    0.042912   -0.036872
H        3.187795    2.051171    0.105072
H        2.080944   -2.783855   -0.175591
H        4.421701   -2.054351   -0.189229
H        5.005294    0.365485   -0.041533
C       -0.429781   -2.498947    0.059083
H       -1.501235   -2.636824    0.216468
H       -0.159956   -3.012166   -0.881085
H        0.086280   -3.032147    0.873820
C        0.760764    2.830801    0.300123
H       -0.218704    3.302434    0.341825
H        1.293759    2.980464    1.245412
H        1.346404    3.246849   -0.526675
N       -0.098944   -1.088504    0.050861
O        0.524372    1.438096    0.078447
Ni      -1.221728    0.448161    0.025688
C       -2.951229   -0.491621   -0.417213
C       -2.993381    0.797560   -0.964505
H       -2.610560   -1.298471   -1.061039
H       -1.924751    1.699396    0.391429
H       -3.683134    1.543373   -0.581571
H       -2.638849    0.977871   -1.977592
C       -3.769799   -0.888980    0.785640
H       -4.005549   -0.021704    1.411308
H       -4.718022   -1.349470    0.472106
H       -3.241983   -1.621362    1.406063

35
Ni-H-c_087, G=-1034.460433 a.u., freq(imag)=i66.52
C        2.715324   -1.372647    0.101149
C        1.554346   -0.599298    0.019065
C        1.591683    0.830367    0.043546
C        2.890429    1.413395    0.142293
C        4.031407    0.624043    0.218261
C        3.969632   -0.775323    0.201063
H        2.637713   -2.458949    0.081977
H        3.001700    2.490153    0.161422
H        4.999180    1.115958    0.293650
H        4.871653   -1.376520    0.260347
C        0.592758    3.005477    0.025103
H       -0.380518    3.487469   -0.020798
H        1.090229    3.334063    0.952782
H        1.198444    3.379508   -0.817589
C       -0.153136   -2.329903   -1.624774
H       -1.142290   -2.786569   -1.743124
H        0.054197   -1.714743   -2.505121
H        0.597086   -3.126075   -1.567299
N        0.427714    1.554927   -0.018218
C       -0.328541   -2.478558    1.253098
H       -1.311068   -2.959040    1.189252
H        0.443288   -3.254849    1.216569
H       -0.255722   -1.957375    2.212015
P       -0.113902   -1.253409   -0.118332
Ni      -1.267203    0.716612   -0.195006
C       -3.121019   -0.323071    0.072908
C       -3.222651    0.552092   -0.988887
H       -2.911103   -1.368063   -0.141336
H       -1.844876    2.070402   -0.266742
H       -3.757030    1.490012   -0.894457
H       -3.027114    0.220909   -2.006444
C       -3.640735   -0.025097    1.455329
H       -3.780055    1.049971    1.603439
H       -4.607886   -0.523377    1.615262
H       -2.956583   -0.390228    2.229927

29
Ni-H-c_088, G=-1050.219263 a.u., freq(imag)=i56.21
C       -3.516980    1.556949   -0.257278
C       -4.389544    0.481661   -0.008951
C       -4.015100   -0.828251    0.217346
C       -2.137897    1.606597   -0.258957
C       -2.725131   -1.386898    0.236699
C       -1.131019    0.605192   -0.025449
C       -1.457223   -0.826883    0.083326
H       -4.002429    2.505937   -0.480352
H       -5.453543    0.704421   -0.015160
H       -4.821473   -1.540008    0.384207
H       -1.742226    2.584573   -0.508263
H       -2.705099   -2.462299    0.400219
S       -0.120557   -1.937822    0.090572
N        0.159269    0.929106    0.064639
C        0.491470    2.343037    0.211125
H       -0.228763    2.871556    0.847994
H        1.465566    2.436239    0.691323
H        0.538609    2.870288   -0.755065
Ni       1.520345   -0.516342   -0.076303
C        3.266150    0.721083   -0.229450
C        3.330350   -0.274657   -1.177051
H        2.851681    1.675780   -0.537472
H        2.279953   -1.765214    0.041959
H        3.981842   -1.133718   -1.060503
H        2.928913   -0.117839   -2.175698
C        4.028060    0.703868    1.070368
H        4.350712   -0.309471    1.328765
H        4.921509    1.341299    1.003622
H        3.420300    1.087252    1.898912

31
Ni-H-c_089, G=-1051.403172 a.u., freq(imag)=i38.84
C       -1.730758   -0.490897   -0.184320
C       -1.276639    0.842853    0.032070
C       -2.306757    1.827154    0.079304
C       -3.647819    1.486036   -0.059924
C       -4.056394    0.162675   -0.258798
C       -3.075108   -0.826049   -0.328721
H       -2.046114    2.870391    0.212179
H       -4.393340    2.277490   -0.021696
H       -5.105709   -0.089009   -0.376117
H       -3.350377   -1.863168   -0.507327
N        0.060416    1.092659    0.196102
C        0.387848    2.456820    0.575944
H       -0.232801    2.802886    1.416972
H        1.424443    2.519470    0.912253
H        0.254299    3.186591   -0.242909
S       -0.462894   -1.744274   -0.294153
C       -0.571838   -2.546338    1.360434
H       -1.542091   -3.040323    1.445749
H        0.229952   -3.285567    1.420052
H       -0.455340   -1.798641    2.146242
Ni       1.302915   -0.356813   -0.158965
C        3.057073    0.803899   -0.325747
C        2.980419   -0.070310   -1.392523
H        2.655868    1.801700   -0.469977
H        2.055279   -1.628804   -0.083346
H        3.601291   -0.957801   -1.449895
H        2.492173    0.230144   -2.317166
C        3.959346    0.608307    0.864746
H        4.264964   -0.437494    0.968203
H        4.865759    1.222135    0.761824
H        3.467273    0.915619    1.794930

31
Ni-H-c_090, G=-1113.183361 a.u., freq(imag)=i117.78
C        1.759101   -0.799361   -0.088033
C        1.456885    0.557142    0.017277
C        2.537177    1.450727    0.024151
C        3.849604    0.991266   -0.069103
C        4.113107   -0.375584   -0.173434
C        3.058499   -1.286916   -0.183327
H        2.357296    2.517799    0.103758
H        4.666591    1.705391   -0.059690
H        5.133732   -0.736840   -0.246283
H        3.238278   -2.353736   -0.262336
N        0.063986    1.035476    0.111122
C       -0.219503    1.922305   -1.061930
H       -1.240480    2.299334   -0.997339
H        0.463101    2.778120   -1.088321
H       -0.102648    1.346723   -1.982556
C       -0.105959    1.794847    1.390540
H       -1.138874    2.136940    1.477961
H        0.130635    1.139060    2.231099
H        0.549544    2.671490    1.427325
Cl       0.425505   -1.974304   -0.098781
Ni      -1.310509   -0.558444    0.155891
C       -3.095918    0.548137    0.026344
C       -3.238112   -0.388622    1.037615
H       -2.763174    1.544514    0.307781
H       -2.104397   -1.780048    0.184542
H       -3.886840   -1.251368    0.919107
H       -2.954077   -0.153494    2.061811
C       -3.722028    0.407450   -1.333803
H       -3.987145   -0.630236   -1.555169
H       -4.639958    1.009991   -1.374482
H       -3.065927    0.779271   -2.128521

31
Ni-H-c_091, G=-752.819495 a.u., freq(imag)=i107.72
C        1.626697   -0.913775   -0.096159
C        1.445251    0.457077    0.011050
C        2.600787    1.248498    0.015282
C        3.859746    0.654341   -0.082929
C        3.987645   -0.733644   -0.188449
C        2.851124   -1.544882   -0.196332
H        2.523337    2.328082    0.095333
H        4.745731    1.280661   -0.076847
H        4.969453   -1.189104   -0.264524
H        2.905987   -2.625077   -0.276259
N        0.081853    0.998310    0.104922
C       -0.184695    1.881804   -1.071942
H       -1.199256    2.278560   -1.006210
H        0.516007    2.723471   -1.101599
H       -0.080895    1.300876   -1.990810
C       -0.068219    1.771124    1.375738
H       -1.092828    2.140900    1.456914
H        0.150483    1.118914    2.223904
H        0.610539    2.630767    1.402815
F        0.474471   -1.700143   -0.101738
Ni      -1.212821   -0.655200    0.139412
C       -3.029634    0.353820    0.035268
C       -3.096366   -0.585928    1.056896
H       -2.736942    1.367496    0.301391
H       -1.925186   -1.921214    0.124135
H       -3.703383   -1.480816    0.960126
H       -2.804508   -0.326650    2.073340
C       -3.684985    0.176711   -1.306159
H       -3.905429   -0.873080   -1.518344
H       -4.631566    0.734583   -1.320850
H       -3.069861    0.579473   -2.118444

33
Ni-H-c_092, G=-766.896451 a.u., freq(imag)=i102.60
C       -3.812672   -1.322648    0.231484
C       -2.502969   -1.718712    0.172596
C       -1.289085   -0.950448    0.045626
C       -4.360286   -0.011724    0.181623
C       -1.226523    0.496947   -0.039234
C       -3.678590    1.173830    0.065562
C       -2.275757    1.382874   -0.029542
H       -4.538931   -2.125990    0.328481
H       -2.300002   -2.785205    0.226320
H       -5.443464    0.051882    0.242904
H       -4.277555    2.080176    0.043027
O       -0.206698   -1.616604    0.010652
N        0.151216    1.016250   -0.153560
C        0.457596    1.936623    0.980204
H        0.325988    1.403566    1.924276
H        1.492773    2.269346    0.899223
H       -0.187281    2.823520    0.974754
H       -2.001753    2.431853   -0.110298
C        0.331432    1.713964   -1.461939
H        1.371181    2.032776   -1.557056
H        0.093376    1.025779   -2.276054
H       -0.308276    2.601457   -1.542631
Ni       1.416951   -0.689183   -0.149038
C        3.258116    0.317743    0.003772
C        3.405299   -0.702815   -0.915803
H        3.009557    1.307201   -0.375725
H        2.066952   -1.987715   -0.154473
H        3.976272   -1.595401   -0.680404
H        3.208836   -0.540567   -1.973692
C        3.793174    0.250028    1.410293
H        3.976539   -0.782248    1.722124
H        4.743848    0.797087    1.470198
H        3.113980    0.714728    2.133941

31
Ni-H-c_093, G=-728.436750 a.u., freq(imag)=i175.73
C        3.914007   -0.738525   -0.289874
C        2.777116   -1.536571   -0.251255
C        1.496013   -0.957061   -0.094574
C        1.424563    0.446922    0.021770
C        2.569931    1.243582   -0.012999
C        3.824785    0.655435   -0.171341
H        4.888156   -1.206164   -0.413762
H        2.838899   -2.616967   -0.342571
H        2.493004    2.324201    0.085246
H        4.717630    1.272722   -0.200253
O        0.403270   -1.695626   -0.060956
N        0.066465    0.992562    0.205489
C       -0.055702    1.584242    1.563582
H        0.643204    2.421228    1.694770
H       -1.073633    1.952781    1.723333
H        0.171258    0.816900    2.306668
C       -0.230123    2.016505   -0.824882
H        0.469620    2.860017   -0.765546
H       -0.147720    1.560077   -1.813478
H       -1.243208    2.401513   -0.686207
Ni      -1.152008   -0.708554    0.125053
C       -2.952114    0.335249    0.036370
C       -3.160228   -0.818359    0.778099
H       -2.725643    1.252945    0.574156
H       -1.820815   -2.012149    0.139833
H       -3.762082   -1.632286    0.385430
H       -3.034132   -0.822068    1.858270
C       -3.453598    0.485257   -1.379595
H       -3.615115   -0.491928   -1.846152
H       -4.408953    1.029111   -1.395700
H       -2.753546    1.046592   -2.008098

35
Ni-H-c_094, G=-768.089000 a.u., freq(imag)=i131.89
C        2.896269    1.211498    0.145675
C        1.604853    0.694337    0.060233
C        1.378723   -0.683592   -0.010060
C        2.474823   -1.548854    0.009870
C        3.773154   -1.046360    0.095652
C        3.979310    0.330365    0.162939
H        3.072155    2.278525    0.197361
H        2.322298   -2.622089   -0.043218
H        4.615943   -1.729374    0.108281
H        4.985708    0.731150    0.228830
C       -0.309709   -2.037645    1.078281
H       -1.335185   -2.404116    1.012912
H        0.363842   -2.900509    1.117522
H       -0.190157   -1.453432    1.993032
C        0.626741    2.931060    0.150267
H       -0.376353    3.346893    0.144729
H        1.132627    3.166915    1.089552
H        1.198533    3.299918   -0.704814
N       -0.008921   -1.171302   -0.101542
C       -0.182288   -1.945444   -1.368634
H        0.470460   -2.825076   -1.389907
H       -1.216853   -2.284682   -1.454052
H        0.060443   -1.304367   -2.218764
O        0.462268    1.492841    0.040057
Ni      -1.219370    0.518022   -0.179024
C       -3.051647   -0.481866   -0.027053
C       -3.169447    0.477924   -1.020739
H       -2.786017   -1.490941   -0.331475
H       -1.927864    1.789930   -0.272111
H       -3.775256    1.366850   -0.874415
H       -2.927700    0.244144   -2.055844
C       -3.644591   -0.327400    1.347590
H       -3.845052    0.720616    1.588533
H       -4.595617   -0.875202    1.398251
H       -2.996447   -0.747501    2.124469

39
Ni-H-c_095, G=-1074.136631 a.u., freq(imag)=i75.51
C        1.599111   -0.836254   -0.012051
C        1.682775    0.562090   -0.067728
C        2.939606    1.177333   -0.186581
C        4.100989    0.413725   -0.249390
C        4.011109   -0.979126   -0.190779
C        2.770082   -1.602108   -0.072263
H        3.009092    2.260858   -0.230220
H        5.068274    0.897428   -0.342151
H        4.910016   -1.586195   -0.236805
H        2.730131   -2.685120   -0.026706
N        0.277366   -1.506194    0.118342
P        0.118091    1.488951    0.030962
C        0.078233   -2.440079   -1.040920
H        0.883114   -3.180727   -1.090903
H       -0.876982   -2.949974   -0.921529
H        0.068980   -1.862789   -1.967663
C        0.245072   -2.283270    1.403600
H       -0.714797   -2.792644    1.484414
H        1.054798   -3.019998    1.434036
H        0.361685   -1.593276    2.241771
C        0.092931    2.608895   -1.436033
H       -0.811818    3.225374   -1.411124
H        0.963379    3.272685   -1.449180
H        0.084528    2.017334   -2.355891
C        0.302542    2.643672    1.458569
H        1.168466    3.301214    1.331590
H       -0.594951    3.264298    1.548759
H        0.422240    2.073311    2.384003
Ni      -1.337352   -0.277997    0.157632
C       -3.425546    0.202964   -0.531160
C       -3.024628    0.947639    0.555518
H       -3.177592    0.588581   -1.522389
H       -2.132903   -1.513188    0.272286
H       -3.356197    0.676866    1.556772
H       -2.660596    1.960390    0.425700
C       -4.450251   -0.896033   -0.510068
H       -4.598501   -1.303050    0.492938
H       -5.402087   -0.465670   -0.853600
H       -4.197509   -1.709409   -1.194913

33
Ni-H-c_096, G=-1089.861806 a.u., freq(imag)=i100.05
C       -4.020442   -1.018982    0.280180
C       -2.742707   -1.523425    0.221189
C       -1.464343   -0.888687    0.065410
C       -4.454767    0.326223    0.190170
C       -1.267845    0.531943   -0.051851
C       -3.661528    1.436427    0.029013
C       -2.248876    1.503873   -0.073043
H       -4.806054   -1.759431    0.408350
H       -2.670733   -2.604840    0.307306
H       -5.527097    0.491238    0.253385
H       -4.169259    2.395570   -0.026697
N        0.135550    1.001312   -0.187404
C        0.452618    1.981267    0.895979
H        0.324960    1.495649    1.865750
H        1.487380    2.302460    0.790261
H       -0.183174    2.872650    0.852333
H       -1.887871    2.520940   -0.193005
C        0.316828    1.624396   -1.537791
H        1.357992    1.927674   -1.654763
H        0.070881    0.889952   -2.307788
H       -0.315721    2.510657   -1.668232
S       -0.134602   -1.965421    0.024979
Ni       1.526690   -0.579542   -0.147368
C        3.343275    0.556809    0.008992
C        3.599892   -0.523652   -0.808145
H        3.064724    1.494757   -0.468118
H        2.275970   -1.830406   -0.186404
H        4.205558   -1.356118   -0.462579
H        3.454301   -0.464851   -1.884499
C        3.806858    0.628813    1.441469
H        4.024868   -0.366095    1.841097
H        4.725689    1.227368    1.505537
H        3.071265    1.107525    2.097108

31
Ni-H-c_097, G=-1051.420375 a.u., freq(imag)=i172.52
C        1.691057   -0.840531   -0.111815
C        1.456064    0.535637    0.027405
C        2.520538    1.444198    0.006497
C        3.829799    1.001213   -0.169694
C        4.074261   -0.367501   -0.319272
C        3.020632   -1.273407   -0.287150
H        2.338269    2.507711    0.132515
H        4.646907    1.716405   -0.187794
H        5.090066   -0.728258   -0.459420
H        3.208459   -2.337367   -0.399084
N        0.066664    1.003337    0.241901
C       -0.259955    2.088519   -0.718520
H       -1.277745    2.437854   -0.542676
H        0.417155    2.944772   -0.613669
H       -0.181186    1.697042   -1.734811
C       -0.053190    1.505785    1.640485
H       -1.077209    1.838724    1.829221
H        0.194324    0.694334    2.327698
H        0.629319    2.347470    1.819152
S        0.372050   -2.014314   -0.062262
Ni      -1.276671   -0.586311    0.125055
C       -3.059005    0.532013    0.024959
C       -3.337239   -0.663663    0.671094
H       -2.836307    1.401241    0.640875
H       -1.999849   -1.862605    0.134859
H       -3.943338   -1.425240    0.188374
H       -3.273715   -0.744836    1.753491
C       -3.503300    0.794503   -1.394739
H       -3.658950   -0.144491   -1.936092
H       -4.451412    1.351413   -1.408321
H       -2.775426    1.387607   -1.958473

35
Ni-H-c_098, G=-1091.079325 a.u., freq(imag)=i75.26
C        1.736390    0.602382   -0.140719
C        1.420669   -0.752460    0.007825
C        2.465841   -1.666155    0.195436
C        3.789209   -1.231584    0.244541
C        4.093836    0.122793    0.092432
C        3.066605    1.039150   -0.114309
H        2.257980   -2.725595    0.302256
H        4.583547   -1.956378    0.392618
H        5.124628    0.461230    0.120123
H        3.292767    2.090924   -0.262581
N        0.015560   -1.210498   -0.060140
C       -0.308737   -1.987636    1.174622
H       -1.336537   -2.344912    1.121759
H        0.347932   -2.856079    1.289196
H       -0.194159   -1.340208    2.046503
C       -0.148448   -2.077479   -1.270332
H       -1.184112   -2.415660   -1.340528
H        0.103669   -1.500502   -2.162604
H        0.502310   -2.957924   -1.221178
S        0.422950    1.779334   -0.467145
C        0.390616    2.777810    1.081047
H        1.336268    3.316388    1.165922
H       -0.429245    3.490839    0.972421
H        0.229776    2.144333    1.953949
Ni      -1.302294    0.405825   -0.306851
C       -3.135660   -0.675187    0.025935
C       -3.354854    0.216494   -1.000726
H       -2.838778   -1.686740   -0.240629
H       -2.032960    1.656599   -0.504176
H       -3.957116    1.107773   -0.854122
H       -3.165042   -0.058939   -2.036144
C       -3.634941   -0.458538    1.430082
H       -3.871936    0.593393    1.615510
H       -4.550632   -1.043879    1.589637
H       -2.913392   -0.791176    2.184183

25
Ni-H-c_099, G=-1092.584138 a.u., freq(imag)=i91.17
C       -3.766132   -1.276218    0.265147
C       -4.405236   -0.011776    0.164967
C       -3.815309    1.217884   -0.006293
C       -2.432347   -1.593698    0.218621
C       -2.434727    1.520976   -0.124916
C       -1.265239   -0.764126    0.054702
C       -1.355069    0.675473   -0.100459
H       -4.436159   -2.121842    0.399491
H       -5.489688   -0.025156    0.232967
H       -4.476630    2.078040   -0.060148
H       -2.165638   -2.642647    0.318494
H       -2.204475    2.575207   -0.255038
O       -0.142356   -1.355690    0.053404
Cl       0.228640    1.454494   -0.289454
Ni       1.559264   -0.563883   -0.146533
C        3.375041    0.509315   -0.091162
C        3.598318   -0.677562   -0.761404
H        3.108598    1.383059   -0.688051
H        2.164866   -1.863129   -0.012211
H        4.149553   -1.487497   -0.291757
H        3.482042   -0.745713   -1.840633
C        3.789092    0.767506    1.331591
H        3.999192   -0.160698    1.870513
H        4.701720    1.379196    1.335504
H        3.028831    1.332371    1.882503

25
Ni-H-c_100, G=-732.224115 a.u., freq(imag)=i63.72
C       -3.730107   -1.001065    0.273771
C       -4.222717    0.317231    0.071291
C       -3.506267    1.467380   -0.167780
C       -2.440415   -1.476260    0.284437
C       -2.098950    1.611394   -0.269450
C       -1.200924   -0.779757    0.092561
C       -1.151033    0.640235   -0.154788
H       -4.496533   -1.752481    0.447288
H       -5.303382    0.422608    0.112114
H       -4.074003    2.384293   -0.296202
H       -2.295256   -2.538817    0.461287
H       -1.716382    2.610644   -0.462964
O       -0.111569   -1.435207    0.144151
F        0.154987    1.070673   -0.301607
Ni       1.540342   -0.565214   -0.110633
C        3.164209    0.720343   -0.237912
C        3.647860   -0.532526   -0.556356
H        2.810408    1.350305   -1.057450
H        2.274807   -1.794061    0.047261
H        4.241132   -1.099342    0.156487
H        3.681004   -0.877356   -1.586510
C        3.365593    1.397969    1.090356
H        3.677499    0.694356    1.867516
H        4.146356    2.164435    0.990578
H        2.458952    1.917346    1.422793

29
Ni-H-c_101, G=-747.486807 a.u., freq(imag)=i81.17
C       -3.785306   -1.229266    0.216278
C       -4.334322    0.059504    0.017059
C       -3.647991    1.238909   -0.160911
C       -2.467903   -1.620198    0.260190
C       -2.250259    1.468921   -0.181688
C       -1.260203   -0.865642    0.120586
C       -1.208293    0.579533   -0.050274
H       -4.509371   -2.029633    0.348021
H       -5.418903    0.120545    0.006040
H       -4.250976    2.131793   -0.302190
H       -2.265478   -2.676034    0.419455
H       -1.981794    2.508271   -0.332404
O        0.105319    1.003793   -0.080662
O       -0.162991   -1.512620    0.165834
C        0.384761    2.422508   -0.019187
H        0.104787    2.904860   -0.959509
H       -0.147654    2.869445    0.823990
H        1.455650    2.511039    0.140195
Ni       1.471471   -0.639923   -0.104394
C        3.270310    0.433929   -0.215504
C        3.416635   -0.704845   -0.979952
H        2.930704    1.331887   -0.732632
H        2.113537   -1.917494    0.042282
H        4.018352   -1.541427   -0.637140
H        3.155050   -0.712924   -2.035802
C        3.872272    0.622681    1.151582
H        4.151866   -0.332146    1.605619
H        4.776862    1.240782    1.073296
H        3.189345    1.143303    1.833348

27
Ni-H-c_102, G=-974.929278 a.u., freq(imag)=i64.00
C       -3.872288   -1.209878    0.108613
C       -2.646341   -1.807532    0.154782
C       -1.461372   -0.999360    0.076249
C       -1.618075    0.478612    0.022593
C       -2.938318    1.041850   -0.041347
C       -4.026513    0.222384    0.002539
H       -4.768080   -1.823256    0.144826
H       -2.522637   -2.883044    0.219121
H       -3.060440    2.117861   -0.110972
H       -5.027760    0.639198   -0.035726
O       -0.313239   -1.541188    0.055938
C       -0.363459    3.093206   -0.022099
H       -1.010374    3.470028    0.778234
H        0.604102    3.596230    0.050184
H       -0.818684    3.334698   -0.989168
P       -0.117868    1.279007    0.152185
Ni       1.317924   -0.595062   -0.202797
C        3.239350    0.345379    0.066581
C        3.149433   -0.172404   -1.206448
H        2.959155    1.386523    0.220248
H        1.877319   -1.865261   -0.638803
H        3.656703   -1.093838   -1.474821
H        2.790837    0.434634   -2.035729
C        3.927250   -0.332325    1.215510
H        4.152688   -1.380020    0.999883
H        4.870954    0.190216    1.425227
H        3.330270   -0.277420    2.133698

33
Ni-H-c_103, G=-1053.528021 a.u., freq(imag)=i34.64
C       -3.799773   -1.666903    0.126804
C       -2.459883   -1.928244    0.026441
C       -1.327273   -1.030489   -0.030922
C       -4.477783   -0.417756    0.204971
C       -1.417900    0.420514    0.015030
C       -3.926621    0.839021    0.200253
C       -2.551079    1.194219    0.116444
H       -4.443945   -2.542701    0.149683
H       -2.156074   -2.970811   -0.021208
H       -5.560880   -0.474823    0.277298
H       -4.616707    1.675874    0.268842
O       -0.191958   -1.602553   -0.126010
C        0.319435    2.348216    1.379528
H        0.279200    1.763682    2.303131
H        1.265390    2.899709    1.363084
H       -0.500629    3.073562    1.377357
H       -2.385797    2.270526    0.135690
C        0.140392    2.369115   -1.521750
H        1.084082    2.916570   -1.616419
H       -0.017576    1.797119   -2.440592
H       -0.670821    3.095286   -1.406320
P        0.259445    1.218589   -0.080737
Ni       1.510332   -0.766925   -0.237601
C        3.441460    0.088388    0.190366
C        3.437229   -0.493826   -1.058118
H        3.232603    1.154546    0.260842
H        2.065539   -2.120370   -0.330583
H        3.901575   -1.458846   -1.230145
H        3.204378    0.090823   -1.946117
C        3.993648   -0.558955    1.428453
H        4.153535   -1.631263    1.289568
H        4.955629   -0.092272    1.681423
H        3.334067   -0.410905    2.291421

23
Ni-H-c_104, G=-991.880375 a.u., freq(imag)=i56.28
C       -1.512601   -0.778055    0.071534
C       -1.532578    0.733379   -0.024276
C       -2.798410    1.399560   -0.019137
C       -3.943501    0.664373    0.086869
C       -3.925194   -0.787260    0.188836
C       -2.764304   -1.491670    0.183420
H       -2.823551    2.481496   -0.093626
H       -4.906326    1.166317    0.097279
H       -4.875408   -1.306796    0.268286
H       -2.726575   -2.573277    0.253973
O       -0.417049   -1.380895    0.052432
S       -0.068065    1.515565   -0.114983
Ni       1.256309   -0.490145   -0.179993
C        3.138469    0.564540    0.032790
C        3.149243   -0.202077   -1.112033
H        2.813433    1.601539   -0.047173
H        1.893905   -1.794542   -0.253760
H        3.701211   -1.135655   -1.158957
H        2.822831    0.212768   -2.064620
C        3.772417    0.166164    1.332451
H        4.046192   -0.891873    1.351616
H        4.682821    0.764277    1.478878
H        3.119013    0.384200    2.185467

25
Ni-H-c_105, G=-1030.829080 a.u., freq(imag)=i61.34
C       -3.781192   -1.207444    0.248362
C       -4.379675    0.057693    0.163196
C       -3.728855    1.274101    0.007650
C       -2.442533   -1.553180    0.200765
C       -2.358937    1.544182   -0.103732
C       -1.268017   -0.760328    0.048894
C       -1.241940    0.699727   -0.099765
H       -4.466644   -2.043964    0.371230
H       -5.464538    0.086601    0.227285
H       -4.368948    2.153261   -0.035399
H       -2.206874   -2.610774    0.290023
H       -2.111124    2.596983   -0.218158
O       -0.158406   -1.403288    0.045228
S        0.330231    1.403630   -0.282587
Ni       1.507826   -0.559100   -0.153536
C        3.292383    0.574561   -0.036805
C        3.479207   -0.498549   -0.885917
H        3.003182    1.528739   -0.470381
H        2.123168   -1.891434    0.005565
H        4.061533   -1.361063   -0.581334
H        3.295434   -0.402714   -1.953579
C        3.785953    0.613461    1.385303
H        3.989483   -0.391723    1.767394
H        4.715087    1.198229    1.443784
H        3.056286    1.095520    2.044429

29
Ni-H-c_106, G=-1070.469963 a.u., freq(imag)=i68.66
C       -3.818446   -1.335563    0.420591
C       -4.451636   -0.127790    0.015109
C       -3.853724    1.041053   -0.386914
C       -2.485755   -1.643901    0.490307
C       -2.465574    1.326225   -0.494029
C       -1.315980   -0.855243    0.178782
C       -1.367481    0.537378   -0.237161
H       -4.495151   -2.135086    0.712350
H       -5.538368   -0.138957    0.029789
H       -4.512979    1.859791   -0.662051
H       -2.221274   -2.643598    0.825238
H       -2.242705    2.332788   -0.841815
O       -0.200321   -1.452028    0.301108
S        0.257292    1.289327   -0.504370
C        0.437579    2.295835    1.029222
H        0.371782    1.666812    1.918308
H        1.421805    2.766998    0.974424
H       -0.329542    3.072182    1.044928
Ni       1.483309   -0.704366   -0.129658
C        3.373684    0.267883   -0.289738
C        3.386379   -0.889982   -1.040799
H        3.112185    1.196655   -0.796017
H        2.059624   -2.008065    0.139836
H        3.928039   -1.769294   -0.707093
H        3.094758   -0.881518   -2.089242
C        4.014806    0.395110    1.065193
H        4.211815   -0.582153    1.514623
H        4.971099    0.926665    0.966524
H        3.399043    0.979988    1.758308

23
Ni-H-c_107, G=-1054.136285 a.u., freq(imag)=i76.38
C       -1.695054   -0.558928    0.091465
C       -1.171621    0.725288   -0.167108
C       -2.143552    1.751970   -0.270577
C       -3.499259    1.481178   -0.124401
C       -3.962492    0.183622    0.132681
C       -3.041012   -0.858503    0.243450
H       -1.787423    2.758395   -0.469953
H       -4.212862    2.296727   -0.211927
H       -5.023212   -0.016965    0.245387
H       -3.360544   -1.877042    0.441818
O        0.113862    0.963003   -0.303458
Cl      -0.453296   -1.849478    0.220735
Ni       1.328392   -0.475588   -0.130586
C        2.799546    0.983845   -0.204278
C        3.323343   -0.165397   -0.769578
H        2.265325    1.680229   -0.844845
H        2.220858   -1.643289    0.034447
H        4.077180   -0.750773   -0.252279
H        3.223015   -0.357991   -1.834913
C        3.140753    1.475501    1.175607
H        3.572053    0.684352    1.797573
H        3.871194    2.294437    1.109652
H        2.250653    1.874024    1.673051

23
Ni-H-c_108, G=-693.766139 a.u., freq(imag)=i88.42
C       -1.580150   -0.667929    0.134472
C       -1.186533    0.642004   -0.174518
C       -2.249070    1.563478   -0.300433
C       -3.570563    1.152042   -0.122230
C       -3.894102   -0.174538    0.186419
C       -2.867305   -1.117833    0.321099
H       -2.005807    2.594588   -0.539102
H       -4.367484    1.884034   -0.226564
H       -4.927497   -0.477146    0.321377
H       -3.059745   -2.159111    0.559676
O        0.090470    0.945278   -0.325470
F       -0.492670   -1.565631    0.256995
Ni       1.213606   -0.557146   -0.085355
C        2.776579    0.769837   -0.233060
C        3.191545   -0.442154   -0.766901
H        2.293068    1.488102   -0.889732
H        2.017186   -1.774242    0.155787
H        3.914780   -1.063608   -0.248440
H        3.053307   -0.661131   -1.823071
C        3.194851    1.278779    1.119138
H        3.569027    0.475271    1.761775
H        3.993904    2.025112    1.005072
H        2.357064    1.774561    1.620051

27
Ni-H-c_109, G=-709.022971 a.u., freq(imag)=i103.65
C       -2.776077   -1.414528    0.241642
C       -1.483461   -0.872091    0.115928
C       -1.393777    0.523858   -0.077018
C       -2.505542    1.352159   -0.142329
C       -3.779737    0.782356   -0.014199
C       -3.903123   -0.594798    0.176894
H       -2.862701   -2.486359    0.393043
H       -2.406694    2.421798   -0.293950
H       -4.658696    1.417564   -0.066259
H       -4.890172   -1.039351    0.277234
O       -0.391225   -1.617280    0.181277
O       -0.057222    0.962675   -0.193752
C        0.150627    2.372532   -0.237357
H        1.225418    2.542383   -0.236817
H       -0.287857    2.794970   -1.148328
H       -0.297515    2.849213    0.641383
Ni       1.175957   -0.682342   -0.087647
C        2.930695    0.425084   -0.240212
C        3.213054   -0.851054   -0.690950
H        2.637570    1.162488   -0.986505
H        1.827620   -1.975930    0.026082
H        3.811547   -1.533387   -0.094171
H        3.119801   -1.109956   -1.742083
C        3.373433    0.948197    1.104163
H        3.617562    0.128409    1.787199
H        4.268060    1.577871    0.997400
H        2.600284    1.562430    1.580315

31
Ni-H-c_110, G=-1015.069728 a.u., freq(imag)=i59.09
C       -3.955504   -1.114754    0.223392
C       -2.743227   -1.781425    0.129634
C       -1.526679   -1.057921    0.030252
C       -1.606806    0.362055    0.025514
C       -2.844464    1.018002    0.122941
C       -4.023960    0.289814    0.221886
H       -4.873234   -1.693941    0.300050
H       -2.691864   -2.866093    0.132377
H       -2.882093    2.106507    0.118707
H       -4.981918    0.796076    0.294911
O       -0.382889   -1.712537   -0.048321
C       -0.035768    2.245722   -1.593485
H       -0.844102    2.981032   -1.515551
H        0.915314    2.778922   -1.702675
H       -0.199410    1.638014   -2.488122
C        0.154478    2.349561    1.282306
H       -0.665938    3.075189    1.263259
H        0.121912    1.809366    2.232866
H        1.103640    2.893484    1.221079
P        0.013021    1.136862   -0.110262
Ni       1.253235   -0.835822   -0.205729
C        3.102681    0.186866    0.088205
C        3.190576   -0.640044   -1.012176
H        2.873822    1.237397   -0.073300
H        1.824849   -2.198099   -0.250987
H        3.718250   -1.585392   -0.965405
H        2.978006   -0.264822   -2.011019
C        3.631528   -0.172241    1.451790
H        3.788376   -1.250679    1.546335
H        4.590132    0.334930    1.631975
H        2.944360    0.144695    2.244865

25
Ni-H-c_111, G=-1030.838798 a.u., freq(imag)=i29.21
C       -3.912678   -0.578986    0.198455
C       -4.187631    0.769096    0.010884
C       -3.253746    1.794728   -0.195057
C       -2.677966   -1.239613    0.228350
C       -1.873222    1.729945   -0.262850
C       -1.370121   -0.764760    0.080178
C       -0.973756    0.629556   -0.152494
H       -4.776607   -1.224487    0.344661
H       -5.234344    1.062366    0.025681
H       -3.672524    2.791630   -0.320369
H       -2.740185   -2.313125    0.394423
H       -1.348406    2.667078   -0.432284
O        0.273745    0.894099   -0.267530
S       -0.064828   -1.909428    0.175798
Ni       1.585838   -0.508113   -0.127623
C        3.023878    1.066399   -0.230683
C        3.655295   -0.083282   -0.631764
H        2.519101    1.670689   -0.981415
H        2.442552   -1.695160    0.012583
H        4.338557   -0.609127    0.028024
H        3.677995   -0.379053   -1.676905
C        3.170979    1.688480    1.132330
H        3.603522    0.987212    1.853382
H        3.826732    2.569074    1.077794
H        2.201227    2.028729    1.511240

27
Ni-H-c_112, G=-1032.016068 a.u., freq(imag)=i126.02
C       -1.567614    0.479765   -0.268425
C       -1.529742   -0.843540    0.240843
C       -2.780915   -1.461870    0.493644
C       -3.970091   -0.791542    0.244141
C       -3.981674    0.515613   -0.270088
C       -2.769782    1.146640   -0.531536
H       -2.773876   -2.474452    0.885875
H       -4.912852   -1.294984    0.446182
H       -4.920027    1.023020   -0.472072
H       -2.748090    2.152823   -0.943766
O       -0.406412   -1.483819    0.484571
S        0.020307    1.235961   -0.572312
C        0.207305    2.315016    0.907787
H        1.175760    2.817304    0.838777
H       -0.588160    3.063258    0.899127
H        0.153113    1.719456    1.820928
Ni       1.206678   -0.729401   -0.045333
C        3.053225    0.214885   -0.423492
C        3.138785   -1.112751   -0.807621
H        2.786430    0.950936   -1.179008
H        1.787285   -2.036300    0.263959
H        3.733891   -1.818223   -0.235992
H        2.898896   -1.420725   -1.822321
C        3.691388    0.737556    0.839588
H        3.891547   -0.072030    1.548740
H        4.646710    1.228943    0.607185
H        3.063455    1.480737    1.343083

27
Ni-H-c_113, G=-1093.768023 a.u., freq(imag)=i98.35
C        3.716189    1.165390    0.405319
C        2.390461    1.589128    0.279578
C        1.395330    0.655370   -0.005698
C        1.751678   -0.686519   -0.152175
C        3.063928   -1.121624   -0.027044
C        4.055320   -0.178499    0.252807
H        4.483936    1.898485    0.630137
H        2.143325    2.636008    0.412171
H        3.305003   -2.172414   -0.147332
H        5.086077   -0.501086    0.353865
O        0.047298    0.990052   -0.147104
C       -0.237556    2.343254   -0.593037
H       -1.255827    2.334954   -0.975966
H       -0.152911    3.040433    0.244157
H        0.455577    2.612990   -1.392428
Cl       0.469219   -1.863567   -0.514458
Ni      -1.312623   -0.540968    0.065557
C       -2.982918    0.634520    0.488573
C       -3.010747   -0.471811    1.324020
H       -2.483284    1.527709    0.864023
H       -2.114398   -1.740707    0.053819
H       -3.737239   -1.266540    1.179417
H       -2.513069   -0.456465    2.291835
C       -3.881577    0.804266   -0.705256
H       -4.305515   -0.148094   -1.035671
H       -4.711082    1.474272   -0.440526
H       -3.362929    1.266934   -1.552989

27
Ni-H-c_114, G=-733.401430 a.u., freq(imag)=i101.69
C       -3.807758    0.777425   -0.247331
C       -2.533442    1.357713   -0.258240
C       -1.423944    0.548607   -0.026369
C       -1.630837   -0.806415    0.205417
C       -2.870244   -1.406630    0.221729
C       -3.980470   -0.586531   -0.011012
H       -4.671462    1.408226   -0.429638
H       -2.422298    2.418670   -0.448535
H       -2.960848   -2.470793    0.410824
H       -4.974423   -1.020528   -0.007548
O       -0.095215    0.974121   -0.005383
F       -0.483693   -1.570574    0.430075
C        0.127057    2.396874    0.164343
H        1.182139    2.519173    0.399376
H       -0.118671    2.925338   -0.760069
H       -0.481660    2.762655    0.994371
Ni       1.235103   -0.601890   -0.008212
C        2.991445    0.423115   -0.372085
C        2.982397   -0.734128   -1.144070
H        2.590687    1.326963   -0.831965
H        1.964548   -1.823514    0.206279
H        3.638352   -1.568835   -0.913449
H        2.552033   -0.735797   -2.144163
C        3.824773    0.604830    0.865570
H        4.152502   -0.351063    1.283151
H        4.718268    1.192743    0.613903
H        3.289037    1.162705    1.642058

35
Ni-H-c_115, G=-1054.734730 a.u., freq(imag)=i20.14
C        2.244371   -2.110604   -0.100827
C        1.298167   -1.084668   -0.064752
C        1.705349    0.254998    0.046840
C        3.073638    0.548827    0.128511
C        4.025236   -0.468037    0.097353
C        3.602353   -1.791327   -0.019072
H        1.957243   -3.149479   -0.192695
H        3.397471    1.582467    0.215894
H        5.082020   -0.230706    0.160651
H        4.331069   -2.595516   -0.048208
C        0.808073    2.722690   -1.273139
H        0.078602    3.538023   -1.259590
H        1.811733    3.139346   -1.142308
H        0.753331    2.220064   -2.242595
C       -0.469207   -2.723311   -0.206490
H       -1.553061   -2.747786   -0.204096
H       -0.089508   -3.170655   -1.128871
H       -0.088849   -3.259940    0.666339
C        0.599621    2.476778    1.631849
H        1.603787    2.905709    1.709109
H       -0.137273    3.285092    1.657830
H        0.426303    1.817225    2.486492
O       -0.083157   -1.331056   -0.136131
P        0.409268    1.530588    0.067433
Ni      -1.378028    0.324065   -0.162840
C       -3.253074   -0.785378   -0.254910
C       -3.529619    0.479482   -0.700957
H       -2.997875   -1.530654   -1.008417
H       -1.913111    1.676272   -0.151612
H       -4.024165    1.205761   -0.061820
H       -3.467995    0.731934   -1.756388
C       -3.597526   -1.278282    1.128245
H       -3.835510   -0.448562    1.800692
H       -4.476816   -1.934237    1.079130
H       -2.790663   -1.865574    1.581645

29
Ni-H-c_116, G=-1070.453853 a.u., freq(imag)=i65.60
C       -3.921091   -0.867402    0.344834
C       -4.276087    0.494075    0.448259
C       -3.438686    1.580251    0.306184
C       -2.679841   -1.435283    0.135800
C       -2.059219    1.600247    0.005675
C       -1.390499   -0.857043   -0.049704
C       -1.166657    0.561496   -0.186058
H       -4.736347   -1.576544    0.464567
H       -5.320964    0.705450    0.657986
H       -3.890386    2.561062    0.427340
H       -2.665483   -2.522272    0.120163
H       -1.641510    2.598372   -0.072846
O        0.138144    0.869757   -0.528178
C        0.398624    2.102365   -1.255740
H       -0.419297    2.294878   -1.952555
H        0.525415    2.935046   -0.559592
H        1.316714    1.930881   -1.813382
S       -0.077552   -1.959050   -0.141417
Ni       1.601009   -0.554226   -0.174283
C        3.176926    0.805210    0.266816
C        3.777437   -0.327764   -0.233860
H        2.969334    1.614580   -0.432019
H        2.401794   -1.751419   -0.029060
H        4.277386   -1.033388    0.423659
H        3.993515   -0.430389   -1.294281
C        3.110676    1.148097    1.732247
H        3.292715    0.272121    2.361716
H        3.873568    1.901628    1.970797
H        2.141491    1.579585    2.008821

27
Ni-H-c_117, G=-1032.008245 a.u., freq(imag)=i77.19
C       -3.781948    1.118721   -0.027056
C       -2.455572    1.550020   -0.125120
C       -1.423223    0.614376   -0.065412
C       -1.677051   -0.757724    0.089551
C       -3.018486   -1.161244    0.186921
C       -4.060702   -0.237960    0.130364
H       -4.584151    1.849021   -0.076143
H       -2.255013    2.607025   -0.250029
H       -3.229665   -2.219782    0.307990
H       -5.088843   -0.580770    0.207700
O       -0.064917    0.979494   -0.156187
C        0.200297    2.383651   -0.241241
H        1.278710    2.505595   -0.246678
H       -0.222236    2.795980   -1.163558
H       -0.222441    2.902303    0.625270
S       -0.370796   -1.948037    0.166087
Ni       1.298918   -0.559360   -0.118048
C        3.039428    0.614814   -0.247606
C        3.381640   -0.664330   -0.643887
H        2.766451    1.318880   -1.033228
H        1.994881   -1.835507   -0.058112
H        3.971501   -1.307629    0.003546
H        3.351051   -0.954596   -1.690355
C        3.419487    1.188072    1.096956
H        3.650914    0.392142    1.812049
H        4.307156    1.830504    1.007800
H        2.620843    1.801169    1.530374

31
Ni-H-c_118, G=-1071.665717 a.u., freq(imag)=i50.26
C       -3.665840    1.444528   -0.246132
C       -2.335500    1.805615   -0.009529
C       -1.360415    0.811780    0.042787
C       -1.713455   -0.532792   -0.141467
C       -3.043508   -0.879184   -0.392509
C       -4.025278    0.111121   -0.436181
H       -4.420374    2.223572   -0.291159
H       -2.080959    2.850879    0.116589
H       -3.302549   -1.920835   -0.556867
H       -5.058395   -0.157909   -0.629013
O       -0.007592    1.084746    0.266022
C        0.307879    2.371698    0.849273
H        1.334201    2.308109    1.201832
H        0.214182    3.161953    0.099524
H       -0.359200    2.562926    1.692968
S       -0.442933   -1.797967   -0.116423
C       -0.429633   -2.316247    1.653351
H        0.381394   -3.039939    1.762232
H       -0.267620   -1.461426    2.310975
H       -1.384148   -2.797224    1.875740
Ni       1.307639   -0.413327   -0.299613
C        3.019757    0.838127   -0.436683
C        3.153380   -0.138804   -1.399303
H        2.530677    1.766604   -0.730759
H        2.038064   -1.622527   -0.615129
H        3.868088   -0.948488   -1.282470
H        2.745156   -0.005827   -2.398698
C        3.800548    0.844789    0.851530
H        4.235027   -0.136263    1.064878
H        4.621475    1.570829    0.779832
H        3.191162    1.144442    1.712473

31
Ni-H-c_119, G=-1399.814882 a.u., freq(imag)=i121.81
C        4.003863    0.918409   -0.123653
C        2.692592    1.390507   -0.106113
C        1.602073    0.506440   -0.025943
C        1.902795   -0.854753    0.036779
C        3.197047   -1.360657    0.022514
C        4.255330   -0.453759   -0.059283
H        4.828677    1.620838   -0.187837
H        2.514795    2.461059   -0.156210
H        3.377546   -2.428999    0.073096
H        5.274828   -0.826109   -0.072563
P       -0.140519    1.093238    0.010477
C       -0.267281    2.208425   -1.454817
H       -1.249295    2.690025   -1.467590
H        0.499855    2.988349   -1.429198
H       -0.150855    1.626617   -2.373623
C       -0.174061    2.241867    1.455622
H       -1.139105    2.753668    1.505939
H       -0.029778    1.675852    2.380295
H        0.614298    2.996522    1.375017
Cl       0.571688   -2.054249    0.141776
Ni      -1.410877   -0.895419    0.047660
C       -3.406467   -0.152245    0.321158
C       -3.370558   -1.033738   -0.747764
H       -3.638066   -0.570659    1.302380
H       -1.930061   -2.262809    0.130984
H       -3.267684   -0.657914   -1.765650
H       -3.732682   -2.051570   -0.656481
C       -3.602931    1.330443    0.179770
H       -3.281619    1.703002   -0.796755
H       -4.679144    1.535437    0.271143
H       -3.112497    1.896455    0.975624

33
Ni-H-c_120, G=-1376.493173 a.u., freq(imag)=i91.05
C        4.178573   -1.056443   -0.035817
C        2.906970   -1.573509    0.050625
C        1.621965   -0.932134    0.046690
C        4.597279    0.293580   -0.149288
C        1.416404    0.489779   -0.023340
C        3.797736    1.411160   -0.180782
C        2.381281    1.476082   -0.111016
H        4.979081   -1.792035   -0.016441
H        2.852952   -2.656785    0.127828
H        5.670333    0.455561   -0.211777
H        4.301385    2.370783   -0.263865
C       -0.510287    2.276313   -1.313841
H       -0.350174    1.784762   -2.277974
H       -1.521053    2.693421   -1.305348
H        0.198889    3.103001   -1.208778
H        2.005940    2.496827   -0.136383
C       -0.396725    2.051769    1.591679
H       -1.384813    2.503664    1.716355
H       -0.203098    1.408964    2.455340
H        0.349193    2.852426    1.564795
S        0.303986   -2.043995    0.144995
P       -0.374460    1.033456    0.047204
Ni      -1.585057   -0.917097    0.025157
C       -3.643212   -0.111581    0.271994
C       -3.613209   -1.028550   -0.750469
H       -3.836582   -0.484145    1.279486
H       -2.032639   -2.311507    0.123831
H       -3.538497   -0.697829   -1.785947
H       -3.907486   -2.059989   -0.601141
C       -3.845197    1.365230    0.063957
H       -3.573097    1.678861   -0.948209
H       -4.913125    1.586278    0.197458
H       -3.311961    1.978384    0.796044

31
Ni-H-c_121, G=-1338.059711 a.u., freq(imag)=i39.41
C        4.066969    0.701980   -0.185581
C        2.799790    1.268647   -0.078708
C        1.657287    0.457207   -0.014276
C        1.772037   -0.947583   -0.059300
C        3.060274   -1.507237   -0.167644
C        4.186464   -0.692881   -0.229672
H        4.949216    1.333723   -0.233056
H        2.699690    2.351912   -0.043016
H        3.164958   -2.587837   -0.202847
H        5.170111   -1.148598   -0.313443
P       -0.037670    1.102106    0.122149
C       -0.201183    2.312733   -1.270050
H       -1.172464    2.816569   -1.222221
H        0.588449    3.070866   -1.238921
H       -0.135147    1.774584   -2.220109
C       -0.023198    2.206414    1.608999
H       -0.998013    2.693070    1.723877
H        0.169035    1.601253    2.499712
H        0.749063    2.979374    1.533023
S        0.364030   -2.039864    0.017395
Ni      -1.396223   -0.730959    0.188380
C       -3.196182    0.425916   -0.092746
C       -3.319633   -0.375759    1.019443
H       -2.894847    1.461600    0.050634
H       -2.019375   -2.074236    0.177634
H       -3.886627   -1.298978    0.989708
H       -3.069152    0.000062    2.008975
C       -3.760217    0.082989   -1.446266
H       -3.988926   -0.983987   -1.521622
H       -4.684707    0.649820   -1.628225
H       -3.060899    0.339323   -2.250483

35
Ni-H-c_122, G=-1377.711043 a.u., freq(imag)=i90.14
C        3.906610    1.293681   -0.063179
C        2.573231    1.689186    0.028897
C        1.537001    0.743614   -0.032519
C        1.877464   -0.607834   -0.190798
C        3.212411   -1.010125   -0.306941
C        4.226302   -0.056145   -0.231205
H        4.695238    2.038030   -0.013023
H        2.341921    2.743925    0.149734
H        3.459447   -2.055985   -0.464290
H        5.263332   -0.365846   -0.316092
P       -0.235983    1.219018    0.077592
C       -0.435497    2.514617   -1.223275
H       -1.441577    2.940171   -1.170353
H        0.290819    3.323039   -1.094336
H       -0.296715    2.068163   -2.212085
C       -0.323400    2.168000    1.661417
H       -1.309026    2.626588    1.776133
H       -0.151808    1.495093    2.506433
H        0.430654    2.960873    1.683158
S        0.586830   -1.866663   -0.346043
C        0.794570   -2.818340    1.216250
H        0.629350   -2.182519    2.086766
H        0.058270   -3.623814    1.188879
H        1.801790   -3.238444    1.233784
Ni      -1.374086   -0.807091   -0.129101
C       -3.449893   -0.123594    0.282706
C       -3.418507   -0.902512   -0.849667
H       -3.603012   -0.630316    1.237434
H       -1.780008   -2.222614   -0.173269
H       -3.381365   -0.440404   -1.835897
H       -3.679184   -1.953528   -0.826470
C       -3.710562    1.357229    0.274352
H       -3.447411    1.818704   -0.681625
H       -4.787937    1.511237    0.426639
H       -3.206300    1.880871    1.089907

25
Ni-H-c_123, G=-1415.551490 a.u., freq(imag)=i46.48
C       -4.014835   -0.942711    0.244003
C       -4.503698    0.379870    0.120530
C       -3.765083    1.528208   -0.056841
C       -2.718851   -1.409882    0.219468
C       -2.359915    1.653200   -0.157336
C       -1.460030   -0.739094    0.063787
C       -1.380963    0.683249   -0.107582
H       -4.774243   -1.708692    0.379182
H       -5.582982    0.495866    0.172790
H       -4.314277    2.462546   -0.131114
H       -2.615273   -2.485362    0.338514
H       -2.002536    2.669939   -0.296397
S       -0.093389   -1.777584    0.103988
Cl       0.257168    1.357249   -0.293574
Ni       1.677469   -0.500061   -0.146796
C        3.413961    0.783430   -0.115702
C        3.767235   -0.397499   -0.727066
H        3.074530    1.600189   -0.754796
H        2.380313   -1.755119   -0.029638
H        4.363774   -1.139643   -0.204057
H        3.680912   -0.522711   -1.803691
C        3.752900    1.133403    1.307791
H        4.033924    0.249643    1.887762
H        4.601103    1.831477    1.317005
H        2.923670    1.638653    1.815366

29
Ni-H-c_124, G=-1393.439247 a.u., freq(imag)=i48.45
C       -4.067718   -1.031272    0.301721
C       -4.558758    0.248097   -0.059846
C       -3.820243    1.358205   -0.397818
C       -2.770068   -1.482934    0.381133
C       -2.410045    1.481167   -0.463681
C       -1.516052   -0.826997    0.138334
C       -1.404786    0.563606   -0.216872
H       -4.827773   -1.769273    0.545966
H       -5.640102    0.357906   -0.067535
H       -4.373636    2.258269   -0.651536
H       -2.661467   -2.523232    0.677807
H       -2.068407    2.467480   -0.770105
S       -0.145562   -1.850513    0.313414
S        0.271376    1.225019   -0.448176
C        0.431876    2.271120    1.059047
H        0.334031    1.664728    1.960652
H        1.425220    2.722731    1.015613
H       -0.320089    3.061970    1.036322
Ni       1.609638   -0.626757   -0.167141
C        3.435567    0.543626   -0.314735
C        3.572573   -0.605266   -1.059354
H        3.088442    1.440999   -0.826886
H        2.277649   -1.910332    0.002599
H        4.182646   -1.431240   -0.707825
H        3.289970   -0.631823   -2.109563
C        4.038954    0.727988    1.051626
H        4.327509   -0.228192    1.497370
H        4.938017    1.354334    0.974384
H        3.357319    1.238735    1.741543

23
Ni-H-c_125, G=-1377.112198 a.u., freq(imag)=i62.91
C       -3.084331   -1.112597    0.228509
C       -1.799327   -0.601348    0.080284
C       -1.498888    0.754608   -0.093086
C       -2.614400    1.621276   -0.113767
C       -3.912214    1.142694    0.029037
C       -4.157766   -0.224217    0.201334
H       -3.239234   -2.178775    0.360119
H       -2.434852    2.683872   -0.245474
H       -4.742790    1.842967    0.006362
H       -5.170958   -0.597737    0.312941
S        0.134409    1.395596   -0.271039
Cl      -0.435166   -1.761980    0.116914
Ni       1.414213   -0.477527   -0.141668
C        3.085348    0.788407   -0.070498
C        3.332965   -0.267472   -0.935840
H        2.707042    1.715907   -0.492761
H        2.169144   -1.743670    0.043265
H        4.009593   -1.069672   -0.661852
H        3.102396   -0.178599   -1.995070
C        3.632867    0.868004    1.328552
H        3.912139   -0.118980    1.710381
H        4.527543    1.506968    1.340151
H        2.903771    1.316464    2.010594

27
Ni-H-c_126, G=-1355.001970 a.u., freq(imag)=i45.28
C        1.748993    0.363315    0.279081
C        1.450864   -0.936568   -0.170090
C        2.538349   -1.816728   -0.350509
C        3.842800   -1.411329   -0.088995
C        4.114113   -0.117533    0.373337
C        3.057268    0.767788    0.567747
H        2.339203   -2.826063   -0.697989
H        4.658714   -2.114007   -0.238259
H        5.132568    0.191670    0.588445
H        3.242794    1.770413    0.945385
S        0.388963    1.509039    0.550434
S       -0.199336   -1.478783   -0.491488
C        0.610220    2.659943   -0.867615
H        0.568616    2.109679   -1.808704
H       -0.202506    3.387352   -0.818613
H        1.572852    3.165304   -0.763371
Ni      -1.426480    0.373007   -0.026569
C       -3.151057   -0.921519   -0.118799
C       -3.389089    0.228115   -0.838016
H       -2.769899   -1.791087   -0.647745
H       -2.104171    1.667714    0.285790
H       -4.020017    1.017678   -0.445341
H       -3.168768    0.270372   -1.902150
C       -3.652190   -1.160683    1.279250
H       -3.940270   -0.226154    1.770850
H       -4.531503   -1.820105    1.251494
H       -2.891847   -1.659878    1.888659

27
Ni-H-c_127, G=-1416.758773 a.u., freq(imag)=i64.94
C       -3.026067   -1.364100    0.054854
C       -1.778395   -0.760774   -0.042926
C       -1.581276    0.600550    0.205413
C       -2.689580    1.371060    0.582770
C       -3.952632    0.787205    0.680628
C       -4.119523   -0.573086    0.416631
H       -3.143888   -2.424466   -0.141173
H       -2.554430    2.425324    0.804217
H       -4.802901    1.394814    0.972712
H       -5.099994   -1.031099    0.499303
S        0.031071    1.381086    0.088787
C       -0.019362    2.079317   -1.616943
H       -0.820577    2.818723   -1.669654
H        0.940044    2.575336   -1.783947
H       -0.173488    1.292492   -2.357098
Cl      -0.394335   -1.797271   -0.489885
Ni       1.446553   -0.481221   -0.211376
C        3.157527    0.552155    0.539958
C        3.457358   -0.027498   -0.680251
H        2.816033    1.586251    0.546837
H        2.206198   -1.705235   -0.425025
H        4.082344   -0.913006   -0.741079
H        3.328080    0.526402   -1.608455
C        3.544608   -0.024227    1.870269
H        3.830111   -1.076966    1.796290
H        4.401219    0.539748    2.265337
H        2.738389    0.078500    2.605312

29
Ni-H-c_128, G=-685.701070 a.u., freq(imag)=i70.59
C        3.045914    0.544817    0.272535
C        1.028117    2.046733    0.195997
C        3.150974   -0.794121    0.108827
C        0.933063   -0.316798   -0.054579
H        4.018299   -1.436175    0.114466
N        1.859555   -1.294129   -0.093811
N        1.684446    0.820535    0.167875
C        1.588793   -2.718720   -0.312813
H        2.514561   -3.209160   -0.616652
H        1.222931   -3.184145    0.606171
H        0.855139   -2.833504   -1.111165
H        1.631293    2.936960    0.369221
H        3.793468    1.304335    0.442310
N       -0.235418    2.044248    0.012547
C       -0.976538    3.306164    0.033980
H       -1.486085    3.429312   -0.924720
H       -1.737356    3.253071    0.816576
H       -0.316305    4.161289    0.216245
Ni      -1.002337    0.264080   -0.233952
C       -1.887790   -1.674351    0.081912
C       -2.425894   -1.113607   -1.052672
H       -1.038279   -2.339958   -0.025879
H       -2.303435    0.929536   -0.382434
H       -3.427204   -0.697980   -1.055454
H       -1.980163   -1.290493   -2.029859
C       -2.562012   -1.670954    1.425801
H       -3.382818   -0.949722    1.467788
H       -2.971753   -2.669572    1.630821
H       -1.854692   -1.447593    2.233008

25
Ni-H-c_129, G=-666.281811 a.u., freq(imag)=i78.78
C       -3.076941   -0.316760    0.296315
C       -1.293201   -2.097431    0.192155
C       -2.973882    1.018924    0.134565
C       -0.848346    0.221160   -0.056523
H       -3.731143    1.788279    0.148400
N       -1.617494    1.317751   -0.084176
N       -1.768830   -0.800432    0.174304
C       -1.140317    2.688067   -0.303458
H       -1.913261    3.252579   -0.827840
H       -0.923697    3.171355    0.653134
H       -0.244939    2.660353   -0.922755
O       -0.097711   -2.309559    0.014111
H       -2.015091   -2.901034    0.365356
H       -3.929977   -0.954109    0.473116
Ni       0.988005   -0.657782   -0.240171
C        2.231866    1.029969    0.113767
C        2.597470    0.424258   -1.072868
H        1.519976    1.849189    0.078068
H        2.156684   -1.524060   -0.376699
H        3.508175   -0.159841   -1.148462
H        2.149699    0.730290   -2.016977
C        2.965051    0.847847    1.412458
H        3.630764   -0.018906    1.388243
H        3.570492    1.742814    1.612692
H        2.273929    0.740017    2.256282

25
Ni-H-c_130, G=-989.249629 a.u., freq(imag)=i78.45
C       -3.082436    0.079963    0.389243
C       -1.565725   -1.887151    0.269150
C       -2.859438    1.387795    0.152314
C       -0.827478    0.374866   -0.069301
H       -3.536696    2.228390    0.151720
N       -1.490948    1.538835   -0.132004
N       -1.835897   -0.544906    0.242752
C       -0.907830    2.842297   -0.468547
H       -0.073808    2.697118   -1.153575
H       -1.667533    3.448451   -0.964962
H       -0.572714    3.355719    0.436972
H       -2.403330   -2.537918    0.513184
H       -3.984707   -0.461428    0.628872
S       -0.066019   -2.476759   -0.069779
Ni       0.969490   -0.491214   -0.311027
C        2.222711    1.195046    0.226414
C        2.698141    0.641508   -0.940544
H        1.528095    2.025707    0.160807
H        2.134685   -1.359546   -0.537260
H        3.600686    0.040219   -0.951298
H        2.345077    0.988779   -1.910222
C        2.810294    0.927167    1.583570
H        3.460028    0.047707    1.580634
H        3.407701    1.793836    1.898882
H        2.031564    0.788640    2.342426

28
Ni-H-c_131, G=-668.498122 a.u., freq(imag)=i69.95
C       -1.702672    0.751731    0.054866
C       -3.072964    0.953100    0.184513
C       -3.916215   -0.162088    0.215916
C       -3.354434   -1.430822    0.114562
C       -1.967612   -1.556503   -0.017411
N       -1.155874   -0.489738   -0.046018
H       -4.989418   -0.036299    0.317241
H       -3.469458    1.960522    0.259825
H       -3.969750   -2.323690    0.134099
H       -1.493985   -2.526092   -0.103538
C       -0.729074    1.842763    0.013064
H       -1.084918    2.874114    0.068924
N        0.517894    1.556741   -0.091688
C        1.482597    2.652738   -0.142944
H        2.174301    2.566335    0.700864
H        2.061600    2.580863   -1.069256
H        0.993015    3.631624   -0.103719
Ni       0.778045   -0.459705   -0.217567
C        2.906963   -0.371529    0.015065
C        2.627261   -1.237911   -1.015251
H        3.107849    0.666050   -0.237424
H        0.748655   -1.910923   -0.310809
H        2.705502   -2.312392   -0.887451
H        2.557975   -0.884646   -2.042193
C        3.263016   -0.802476    1.411538
H        3.001357   -1.848377    1.594931
H        4.345127   -0.688987    1.562871
H        2.771546   -0.179394    2.167926

26
Ni-H-c_132, G=-629.997393 a.u., freq(imag)=i60.31
C        1.919642    0.028056    0.076452
C        3.074615   -0.775206    0.101842
C        2.631728   -2.089844   -0.081191
C        1.230473   -2.024560   -0.207894
N        0.791543   -0.753015   -0.114453
H        4.094359   -0.434834    0.233170
H        3.235506   -2.987529   -0.116896
H        0.548242   -2.853700   -0.356615
C        1.680293    1.414197    0.192305
H        2.499186    2.121136    0.348282
N        0.448057    1.843610    0.109954
C        0.153982    3.261440    0.227814
H        1.070139    3.847165    0.384746
H       -0.344354    3.620082   -0.679548
H       -0.526257    3.437184    1.068453
Ni      -0.812046    0.413550   -0.179665
C       -2.067934   -1.309693   -0.111693
C       -2.583897   -0.426458   -1.028393
H       -1.388657   -2.076313   -0.468578
H       -1.861352    1.445785   -0.172811
H       -3.455060    0.178557   -0.803757
H       -2.295527   -0.476789   -2.075864
C       -2.593185   -1.481198    1.288686
H       -3.219180   -0.635696    1.590704
H       -3.198249   -2.396616    1.355269
H       -1.773024   -1.582413    2.007994

24
Ni-H-c_133, G=-649.071523 a.u., freq(imag)=i88.06
C        1.715679    0.665759    0.125187
C        3.079625    0.402010    0.197673
C        3.513286   -0.919439    0.040703
C        2.559244   -1.904934   -0.182912
C        1.202052   -1.550689   -0.240054
N        0.774359   -0.296135   -0.087907
H        4.569033   -1.165342    0.090822
H        3.783352    1.210678    0.369753
H        2.843292   -2.943735   -0.313488
H        0.449802   -2.311900   -0.414237
C        1.158072    2.014663    0.260401
H        1.819031    2.871227    0.441256
O       -0.060411    2.195068    0.167166
Ni      -1.105841    0.588984   -0.153019
C       -2.273589   -1.170602   -0.064523
C       -2.756451   -0.379251   -1.087263
H       -1.538638   -1.931161   -0.319591
H       -2.284450    1.428017   -0.161407
H       -3.687683    0.168852   -0.986218
H       -2.371794   -0.477262   -2.100782
C       -2.914960   -1.291029    1.289991
H       -3.615302   -0.474169    1.484015
H       -3.469134   -2.238129    1.344676
H       -2.168944   -1.315143    2.092534

26
Ni-H-c_134, G=-650.222665 a.u., freq(imag)=i90.98
C       -1.096282    1.730590    0.048869
H       -1.512031    2.737321    0.117863
N        0.173237    1.520406   -0.078024
C        1.061582    2.680537   -0.133867
H        1.761691    2.648121    0.707159
H        1.638568    2.654521   -1.064017
H        0.504534    3.622404   -0.091603
C       -1.998094    0.620197    0.098691
C       -3.343529    0.412323    0.221399
O       -1.361898   -0.610801   -0.008584
C       -3.552526   -1.002929    0.189934
H       -4.100903    1.177721    0.321896
C       -2.332752   -1.586589    0.049158
H       -4.499016   -1.519323    0.263226
H       -1.979902   -2.602975   -0.024457
Ni       0.620502   -0.455987   -0.209935
C        2.699096   -0.250793    0.002202
C        2.444000   -1.102148   -1.060312
H        2.832249    0.805062   -0.218521
H        0.726533   -1.908857   -0.280555
H        2.626387   -2.169136   -0.982649
H        2.330318   -0.713805   -2.070896
C        3.143148   -0.711288    1.362353
H        2.937410   -1.773056    1.523775
H        4.226366   -0.553899    1.458749
H        2.668410   -0.132302    2.162470

28
Ni-H-c_135, G=-955.083321 a.u., freq(imag)=i55.45
C       -1.833594    0.678384    0.054904
C       -3.225852    0.761939    0.161642
C       -3.994519   -0.401234    0.181493
C       -3.346694   -1.628478    0.093066
C       -1.955994   -1.650476   -0.022364
N       -1.201568   -0.535626   -0.044147
H       -5.075290   -0.344484    0.265118
H       -3.693134    1.738443    0.231266
H       -3.893656   -2.564634    0.105937
H       -1.425718   -2.589263   -0.104828
C       -1.010563    1.879483    0.054555
H       -1.519004    2.839305    0.097625
C        1.494320    3.325847   -0.017706
H        2.205829    3.391572    0.811633
H        2.049272    3.439639   -0.954934
H        0.765547    4.136037    0.069160
P        0.651533    1.688547    0.010726
Ni       0.767538   -0.631578   -0.231829
C        2.932522   -0.761586    0.050231
C        2.563799   -1.386509   -1.118075
H        3.243372    0.279726   -0.001824
H        0.619347   -2.069130   -0.403754
H        2.523708   -2.468673   -1.186348
H        2.549296   -0.845413   -2.062327
C        3.199110   -1.468883    1.347465
H        2.840380   -2.501570    1.332148
H        4.281692   -1.480925    1.534496
H        2.740062   -0.946177    2.194715

24
Ni-H-c_136, G=-972.042698 a.u., freq(imag)=i88.74
C        1.772187    0.511657    0.146966
C        3.121472    0.158107    0.250666
C        3.498114   -1.173993    0.062074
C        2.505534   -2.099966   -0.229590
C        1.171139   -1.671222   -0.306139
N        0.790093   -0.406025   -0.115478
H        4.539267   -1.470976    0.135627
H        3.860947    0.922196    0.467058
H        2.737437   -3.146414   -0.396211
H        0.393498   -2.390260   -0.531838
C        1.362474    1.893213    0.279705
H        2.129511    2.634103    0.502360
S       -0.193269    2.389567    0.081497
Ni      -1.107310    0.388804   -0.233591
C       -2.237100   -1.441062    0.025611
C       -2.817080   -0.741367   -1.005491
H       -1.496541   -2.194553   -0.229352
H       -2.321370    1.179800   -0.344947
H       -3.751231   -0.205447   -0.870684
H       -2.495424   -0.889354   -2.034533
C       -2.763575   -1.471763    1.433735
H       -3.475659   -0.663066    1.620388
H       -3.277363   -2.426726    1.609963
H       -1.955718   -1.408325    2.171887

22
Ni-H-c_137, G=-610.592189 a.u., freq(imag)=i65.70
C       -1.916105   -0.351865    0.117336
C       -3.109440    0.408873    0.103403
C       -2.722710    1.720508   -0.148909
C       -1.310762    1.706266   -0.277428
N       -0.819439    0.471369   -0.120140
H       -4.113349    0.033551    0.257045
H       -3.360829    2.590873   -0.231340
H       -0.665350    2.555188   -0.474275
C       -1.607392   -1.703128    0.305793
H       -2.386710   -2.449535    0.499792
O       -0.403480   -2.109913    0.257628
Ni       0.815484   -0.658926   -0.113909
C        2.055784    1.046122   -0.156848
C        2.549231    0.112828   -1.042873
H        1.369162    1.796750   -0.535713
H        1.885433   -1.657124   -0.030141
H        3.436348   -0.467800   -0.816283
H        2.232913    0.110077   -2.083619
C        2.628141    1.294312    1.213230
H        3.260384    0.463983    1.542141
H        3.238060    2.208775    1.206135
H        1.833840    1.441397    1.953447

22
Ni-H-c_138, G=-933.572190 a.u., freq(imag)=i65.53
C        1.971532    0.009821    0.082907
C        3.047442   -0.929537    0.078312
C        2.479257   -2.171639   -0.123601
C        1.075206   -1.951806   -0.234286
N        0.759943   -0.662191   -0.113224
H        4.095501   -0.690614    0.206594
H        2.979105   -3.129355   -0.186294
H        0.318483   -2.710662   -0.394844
C        1.958986    1.382438    0.233815
H        2.894296    1.918783    0.386281
S        0.515379    2.279082    0.186153
Ni      -0.840420    0.523374   -0.162560
C       -2.196656   -1.129732   -0.118065
C       -2.655416   -0.217472   -1.037783
H       -1.562797   -1.934958   -0.475601
H       -1.845817    1.590415   -0.129868
H       -3.494352    0.434092   -0.819852
H       -2.357257   -0.278602   -2.081900
C       -2.745553   -1.276518    1.276313
H       -3.322678   -0.395882    1.574588
H       -3.404843   -2.154253    1.334614
H       -1.942315   -1.426747    2.006407

22
Ni-H-c_139, G=-630.807279 a.u., freq(imag)=i83.74
C        1.990714    0.408711    0.115428
C        3.183994   -0.272406    0.085985
C        2.875624   -1.634029   -0.184226
C        1.517452   -1.712678   -0.304618
O        0.949133   -0.483401   -0.127102
H        4.165288    0.156931    0.239172
H        3.572167   -2.455171   -0.277808
H        0.839217   -2.528484   -0.503729
C        1.558465    1.750794    0.320937
H        2.297989    2.532143    0.524717
O        0.347356    2.051808    0.272980
Ni      -0.907668    0.647016   -0.097317
C       -2.154727   -1.034969   -0.221815
C       -2.775245   -0.014258   -0.913038
H       -1.501945   -1.698671   -0.791795
H       -1.975441    1.603070    0.002666
H       -3.637348    0.500127   -0.497536
H       -2.596056    0.139948   -1.974794
C       -2.552505   -1.493924    1.154252
H       -3.173014   -0.754136    1.667503
H       -3.129851   -2.425039    1.071954
H       -1.680833   -1.717875    1.780087

22
Ni-H-c_140, G=-953.775533 a.u., freq(imag)=i70.04
C       -2.082118   -1.679384    0.072999
C       -3.382079   -1.280193    0.203405
C       -3.377662    0.138489    0.216543
C       -2.065289    0.552262    0.093630
O       -1.258641   -0.586929    0.004635
H       -1.593045   -2.639494    0.014281
H       -4.241088   -1.931654    0.280353
H       -4.235339    0.792119    0.304498
C       -1.402067    1.790333    0.041365
H       -2.019199    2.685026    0.111124
S        0.245740    1.951243   -0.117921
Ni       0.730815   -0.363120   -0.212747
C        2.822034    0.003526   -0.007211
C        2.593307   -0.867393   -1.059744
H        2.888592    1.066630   -0.232706
H        0.899974   -1.817205   -0.232688
H        2.829473   -1.923155   -0.972443
H        2.447835   -0.491184   -2.070938
C        3.292501   -0.418012    1.353847
H        3.153509   -1.488811    1.525687
H        4.364112   -0.190377    1.442419
H        2.787881    0.143261    2.147968

33
Ni-H-c_141, G=-800.796603 a.u., freq(imag)=i86.25
C       -2.261161    1.277532    0.054185
C       -1.463382   -1.078314    0.033800
C       -2.793265   -1.480277    0.173576
C       -3.829005   -0.515561    0.248172
C       -3.605734    0.844414    0.190992
C       -1.574286    2.470840   -0.050467
C        0.002941    0.817990   -0.148021
H       -3.030151   -2.535024    0.221865
H       -4.849860   -0.874834    0.354238
H       -4.410455    1.567811    0.245270
H       -1.927771    3.489368   -0.057251
N       -0.224685    2.158920   -0.172512
N       -1.257545    0.304852   -0.011007
C        0.799217    3.187209   -0.306668
H        1.422407    2.989234   -1.181768
H        0.310698    4.154325   -0.439666
H        1.428089    3.230839    0.587188
N       -0.325975   -1.774981   -0.070037
C       -0.460205   -3.224172   -0.035372
H        0.517648   -3.680815   -0.176601
H       -0.869064   -3.574507    0.926140
H       -1.130630   -3.588231   -0.830293
Ni       1.270924   -0.727301   -0.201955
C        2.995638    0.456789    0.082641
C        3.257381   -0.490056   -0.887564
H        2.692496    1.444329   -0.240804
H        1.988975   -2.016629   -0.208555
H        3.885505   -1.349019   -0.681874
H        3.095556   -0.268595   -1.940199
C        3.462352    0.336895    1.511229
H        3.685328   -0.702736    1.770791
H        4.374405    0.931019    1.669881
H        2.705443    0.706632    2.212238

37
Ni-H-c_142, G=-840.465701 a.u., freq(imag)=i75.84
C       -2.242226    1.428263    0.085501
C       -1.534310   -0.913022    0.066148
C       -2.826755   -1.302064    0.223585
C       -3.871594   -0.319995    0.324212
C       -3.594653    1.016083    0.252563
C       -1.553213    2.611975   -0.039834
C        0.013564    0.951935   -0.143030
H       -3.076671   -2.355813    0.267121
H       -4.893490   -0.659746    0.452495
H       -4.375345    1.765438    0.319314
H       -1.905888    3.631080   -0.045344
N       -0.215099    2.292682   -0.178677
N       -1.247262    0.436327    0.011264
C        0.816896    3.319212   -0.345672
H        1.477830    3.047496   -1.169981
H        0.332813    4.267005   -0.583966
H        1.392542    3.436617    0.575988
N       -0.355755   -1.753092   -0.079500
C       -0.217482   -2.662740    1.104911
H       -1.089421   -3.320883    1.191250
H        0.682295   -3.263161    0.976048
H       -0.125411   -2.061404    2.011186
C       -0.462271   -2.564867   -1.337788
H        0.444333   -3.160502   -1.441940
H       -1.336783   -3.224238   -1.297724
H       -0.553717   -1.892191   -2.192669
Ni       1.298842   -0.566977   -0.215100
C        3.061382    0.592506    0.168617
C        3.285218   -0.222145   -0.919899
H        2.727735    1.606983   -0.012466
H        2.057827   -1.832358   -0.274770
H        3.910862   -1.104087   -0.844431
H        3.074762    0.127160   -1.928918
C        3.550613    0.290571    1.558437
H        3.819229   -0.763187    1.675111
H        4.442460    0.895677    1.772367
H        2.802257    0.549767    2.316038

29
Ni-H-c_143, G=-781.402952 a.u., freq(imag)=i84.97
C       -2.351081    0.947271    0.068508
C       -1.388292   -1.352025    0.021266
C       -2.675089   -1.853166    0.146449
C       -3.781066   -0.965160    0.231430
C       -3.658309    0.407680    0.195523
C       -1.744251    2.185564   -0.020641
C       -0.060273    0.641939   -0.137966
H       -2.812541   -2.927132    0.174203
H       -4.773527   -1.398440    0.327634
H       -4.517080    1.065555    0.257863
H       -2.162600    3.179395   -0.016832
N       -0.376670    1.963069   -0.146373
N       -1.284256    0.043977   -0.007554
C        0.586841    3.051038   -0.258744
H        0.049642    3.981159   -0.453702
H        1.160483    3.161162    0.666516
H        1.269031    2.861904   -1.090252
O       -0.268445   -1.981762   -0.073544
Ni       1.274490   -0.861205   -0.211756
C        2.960903    0.344541    0.095685
C        3.207621   -0.530037   -0.947259
H        2.613511    1.342403   -0.143895
H        2.035587   -2.125882   -0.233073
H        3.869511   -1.379529   -0.826020
H        2.995745   -0.242855   -1.975071
C        3.484140    0.141096    1.494202
H        3.753551   -0.904553    1.671060
H        4.378613    0.758788    1.660888
H        2.741525    0.434094    2.244975

37
Ni-H-c_144, G=-1127.110459 a.u., freq(imag)=i59.34
C       -2.156522    1.714315    0.100521
C       -1.700515   -0.692260    0.122701
C       -3.025664   -0.928117    0.332414
C       -3.958955    0.157937    0.450414
C       -3.537924    1.451991    0.328909
C       -1.372049    2.824832   -0.099841
C        0.037440    1.023823   -0.183004
H       -3.384934   -1.949651    0.402166
H       -5.006283   -0.063183    0.625440
H       -4.228516    2.285280    0.399113
H       -1.632726    3.870712   -0.138119
N       -0.076949    2.379930   -0.273344
N       -1.266556    0.628674    0.032092
C        1.022061    3.308224   -0.546813
H        1.676137    2.885584   -1.309629
H        0.603877    4.242464   -0.924162
H        1.588258    3.515622    0.365009
C       -0.333915   -3.005909    1.289273
H       -1.300394   -3.515794    1.352469
H        0.456812   -3.750357    1.158436
H       -0.150245   -2.463395    2.220536
C       -0.734965   -2.850889   -1.600656
H        0.060602   -3.580453   -1.779248
H       -1.681226   -3.378554   -1.445829
H       -0.819106   -2.207051   -2.480310
P       -0.289443   -1.840187   -0.130647
Ni       1.366250   -0.459537   -0.262393
C        3.184380    0.683728    0.282381
C        3.496158   -0.174594   -0.736623
H        2.903205    1.699163    0.031389
H        2.010327   -1.800965   -0.347028
H        4.032574   -1.098924   -0.553110
H        3.416317    0.137118   -1.776348
C        3.464603    0.408491    1.734883
H        3.695598   -0.646265    1.910964
H        4.326686    1.004198    2.064738
H        2.619410    0.694617    2.371657

29
Ni-H-c_145, G=-1104.385224 a.u., freq(imag)=i89.88
C       -2.318072    1.156404    0.078656
C       -1.606484   -1.203982    0.040247
C       -2.925091   -1.564105    0.203374
C       -3.948498   -0.580266    0.313338
C       -3.671127    0.762764    0.249841
C       -1.629827    2.340590   -0.058098
C       -0.061287    0.673193   -0.167990
H       -3.173452   -2.618461    0.238231
H       -4.975337   -0.910631    0.442861
H       -4.445345    1.518294    0.321173
H       -1.979946    3.360442   -0.072519
N       -0.291907    2.016774   -0.209284
N       -1.328135    0.160757   -0.000079
C        0.724349    3.043402   -0.406689
H        1.394955    2.751009   -1.216092
H        0.229803    3.976469   -0.683845
H        1.300025    3.207597    0.508873
S       -0.232383   -2.258069   -0.143205
Ni       1.357169   -0.717200   -0.253279
C        3.014592    0.515829    0.219154
C        3.382661   -0.339771   -0.799295
H        2.686675    1.512298   -0.045897
H        2.143768   -1.968998   -0.328703
H        4.034656   -1.186359   -0.617030
H        3.273967   -0.045574   -1.840938
C        3.388462    0.299766    1.663710
H        3.634229   -0.748751    1.858226
H        4.263308    0.910755    1.930658
H        2.572299    0.586957    2.336130

33
Ni-H-c_146, G=-1144.037576 a.u., freq(imag)=i80.78
C       -2.292340    1.371111    0.154915
C       -1.657888   -0.964449   -0.139285
C       -2.961256   -1.334688   -0.015901
C       -3.972195   -0.349191    0.243976
C       -3.650391    0.977050    0.316272
C       -1.593334    2.554289    0.124531
C       -0.046867    0.895692   -0.170005
H       -3.236857   -2.377222   -0.130522
H       -5.001152   -0.671604    0.359409
H       -4.403727    1.738171    0.486735
H       -1.935976    3.572507    0.220524
N       -0.266015    2.237750   -0.077292
N       -1.314416    0.375634   -0.036821
C        0.762192    3.274604   -0.197433
H        1.447641    3.018538   -1.005703
H        0.276737    4.220990   -0.439274
H        1.308402    3.386424    0.742868
S       -0.273874   -2.012171   -0.568369
C       -0.138412   -3.095877    0.915218
H       -1.036265   -3.712285    0.982782
H        0.732986   -3.730320    0.742297
H       -0.001408   -2.502298    1.819206
Ni       1.368080   -0.501438   -0.382268
C        3.055397    0.659209    0.277038
C        3.402373   -0.015683   -0.872384
H        2.691693    1.674730    0.183266
H        2.193361   -1.720380   -0.528978
H        4.057274   -0.879549   -0.843844
H        3.250213    0.434634   -1.851560
C        3.446449    0.217184    1.660632
H        3.754701   -0.832090    1.681025
H        4.289327    0.826181    2.015423
H        2.629458    0.359392    2.377111

28
Ni-H-c_147, G=-1148.916724 a.u., freq(imag)=i93.49
C       -3.901840   -1.038902    0.230169
C       -2.642637   -1.640816    0.175316
C       -1.408622   -1.008426    0.049816
C       -4.257589    0.314646    0.172205
C       -1.095679    0.343745   -0.048700
C       -3.431579    1.429018    0.042377
C       -2.037138    1.470512   -0.057192
H       -4.730712   -1.734864    0.331798
H       -2.622551   -2.724771    0.236727
H       -5.322405    0.520974    0.234984
H       -3.931236    2.394968    0.014239
C        0.082433    2.170115   -0.252683
H        0.969839    2.779174   -0.359974
C       -1.226450    2.617840   -0.191770
H       -1.564118    3.643972   -0.239074
N        0.179117    0.807511   -0.165940
Cl       0.006325   -2.086386    0.000750
Ni       1.666359   -0.505596   -0.194509
C        3.246017    0.843920    0.080923
C        3.557391    0.000494   -0.974214
H        2.764371    1.788833   -0.155306
H        2.596375   -1.628946   -0.181100
H        4.314266   -0.770695   -0.873038
H        3.276325    0.258724   -1.993541
C        3.827326    0.719078    1.460971
H        4.252128   -0.272800    1.638304
H        4.627987    1.461746    1.583243
H        3.080523    0.929022    2.234500

28
Ni-H-c_148, G=-1148.950250 a.u., freq(imag)=i150.63
C       -2.622091   -1.845811    0.243439
C       -1.415695   -1.219542    0.045480
C       -1.279768    0.186153   -0.030369
C       -2.478277    0.960205    0.079820
C       -3.721777    0.309842    0.295043
C       -3.791820   -1.061700    0.380270
H       -2.677610   -2.928389    0.288894
C       -2.367009    2.365935   -0.051934
H       -4.618582    0.915509    0.383048
H       -4.743161   -1.557437    0.541810
C       -1.135115    2.929593   -0.290718
C       -0.006351    2.092842   -0.364455
H       -3.259297    2.980629    0.025754
H       -1.012099    3.999337   -0.416920
H        0.964707    2.535404   -0.550715
N       -0.045536    0.769493   -0.221543
Cl       0.049738   -2.190343   -0.166334
Ni       1.551101   -0.478245   -0.281119
C        3.072865    0.846162    0.274958
C        3.512733    0.122151   -0.824309
H        2.614202    1.814069    0.094692
H        2.554060   -1.530070   -0.386943
H        4.288944   -0.630972   -0.726628
H        3.331237    0.480613   -1.835908
C        3.513739    0.577594    1.686830
H        3.926671   -0.428323    1.803364
H        4.292754    1.300900    1.965582
H        2.691955    0.708433    2.399444

28
Ni-H-c_149, G=-788.551405 a.u., freq(imag)=i83.00
C       -3.749747   -1.305402    0.204522
C       -2.456442   -1.830421    0.155275
C       -1.288778   -1.096071    0.044301
C       -4.186441    0.028238    0.159428
C       -1.063706    0.267047   -0.042366
C       -3.441768    1.202526    0.052070
C       -2.050973    1.341173   -0.038996
H       -4.538176   -2.048299    0.291874
H       -2.336769   -2.908628    0.207028
H       -5.263080    0.161817    0.216874
H       -4.010937    2.129465    0.036449
C        0.044728    2.131738   -0.210567
H        0.910731    2.775059   -0.300232
C       -1.285561    2.523610   -0.149881
H       -1.663102    3.536296   -0.182482
N        0.193682    0.773733   -0.147110
F       -0.116811   -1.830647    0.012240
Ni       1.604520   -0.618353   -0.168320
C        3.256569    0.620030    0.034249
C        3.461960   -0.264823   -1.020361
H        2.819742    1.589155   -0.197052
H        2.447307   -1.800365   -0.101562
H        4.176595   -1.077385   -0.938914
H        3.158222   -0.000669   -2.031982
C        3.899796    0.484127    1.384534
H        4.269163   -0.529282    1.563210
H        4.751323    1.176204    1.446332
H        3.210114    0.759559    2.189785

28
Ni-H-c_150, G=-788.583869 a.u., freq(imag)=i113.20
C       -2.435107   -2.048550    0.163563
C       -1.289735   -1.317101    0.041679
C       -1.245964    0.086225   -0.016290
C       -2.489052    0.781759    0.052178
C       -3.691267    0.035466    0.181436
C       -3.663003   -1.341510    0.236189
H       -2.397597   -3.131858    0.201468
C       -2.434301    2.195967   -0.021032
H       -4.635736    0.568091    0.234265
H       -4.585337   -1.904038    0.333926
C       -1.214398    2.822098   -0.155219
C       -0.039301    2.045575   -0.209810
H       -3.354448    2.771372    0.026201
H       -1.137391    3.901693   -0.219468
H        0.920755    2.538307   -0.316133
N       -0.030947    0.717795   -0.139527
F       -0.057121   -1.948023   -0.039012
Ni       1.491808   -0.623982   -0.206777
C        3.112864    0.639058    0.084730
C        3.369752   -0.181327   -1.008450
H        2.672235    1.613979   -0.109936
H        2.395137   -1.758370   -0.216175
H        4.106373   -0.976823   -0.954146
H        3.080302    0.124565   -2.012483
C        3.723148    0.446350    1.444246
H        4.111301   -0.566706    1.580048
H        4.556471    1.152203    1.566748
H        3.006215    0.662653    2.243918

30
Ni-H-c_151, G=-744.644971 a.u., freq(imag)=i65.45
C       -2.190122    2.023945    0.002883
C       -1.048782    1.105872   -0.045909
C       -3.449120    1.514769    0.107287
C       -1.397508   -0.297255    0.016685
C       -2.728437   -0.822853    0.123599
C       -3.748914    0.083438    0.168887
C       -2.541512   -2.268199    0.145268
H       -3.311713   -3.023102    0.218839
C       -1.196835   -2.478864    0.052248
H       -4.291206    2.198822    0.148137
H       -4.789094   -0.220876    0.248544
H       -0.645835   -3.407759    0.033204
N       -0.495336   -1.249148   -0.027682
H       -2.042884    3.096099   -0.035998
C        0.762239    2.683081   -0.224730
H        1.431541    2.859352    0.625175
H        1.360669    2.765560   -1.139437
H       -0.003627    3.461157   -0.236834
N        0.232825    1.332593   -0.133296
Ni       1.262403   -0.526437   -0.197863
C        3.209106    0.351374    0.017183
C        3.276951   -0.580783   -0.989094
H        3.008354    1.382875   -0.261015
H        1.740751   -1.894065   -0.260885
H        3.735351   -1.551677   -0.831515
H        3.088610   -0.304916   -2.024805
C        3.680255    0.116230    1.426268
H        3.833355   -0.946572    1.633419
H        4.635101    0.636515    1.582503
H        2.976987    0.520163    2.164229

32
Ni-H-c_152, G=-783.581744 a.u., freq(imag)=i66.44
C        3.700381    1.044387    0.205891
C        2.442386    1.604148    0.161036
C        1.160290    0.967833    0.033852
C        4.146841   -0.303074    0.146280
C        1.026174   -0.458973   -0.061636
C        3.384232   -1.442356    0.025188
C        1.977685   -1.526048   -0.066730
H        4.505568    1.771589    0.305908
H        5.224043   -0.439530    0.204996
H        3.918670   -2.391078   -0.003208
C       -0.122397   -2.314422   -0.250108
H       -0.999283   -2.942805   -0.340967
C        1.197884   -2.714260   -0.190847
H        1.575437   -3.727949   -0.228891
N       -0.233403   -0.948348   -0.173934
N        0.004895    1.635260   -0.003373
C        0.013277    3.091322    0.088050
H        0.446461    3.440134    1.037591
H        0.586570    3.550289   -0.731388
H       -1.009990    3.455450    0.030035
H        2.421385    2.686014    0.231535
Ni      -1.545463    0.518656   -0.177145
C       -3.144886   -0.874348   -0.027871
C       -3.522638    0.130952   -0.886858
H       -2.693215   -1.762945   -0.456035
H       -2.356696    1.739227   -0.129265
H       -4.226303    0.898358   -0.584136
H       -3.338913    0.051926   -1.955757
C       -3.596982   -0.975741    1.405323
H       -3.979169   -0.018474    1.773730
H       -4.398366   -1.722553    1.499442
H       -2.777150   -1.294905    2.058196

32
Ni-H-c_153, G=-783.598602 a.u., freq(imag)=i88.58
C       -2.443723   -1.815521    0.157224
C       -1.200368   -1.160752    0.048552
C       -1.232402    0.278769   -0.028103
C       -2.464115    1.002351    0.008704
C       -3.684953    0.292164    0.115889
C       -3.646840   -1.088956    0.187112
H       -2.480765   -2.896560    0.219687
C       -2.377384    2.413182   -0.067030
H       -4.623875    0.836879    0.140056
H       -4.579671   -1.642428    0.270632
C       -1.146043    3.024025   -0.167192
C        0.013428    2.228055   -0.194944
H       -3.290662    3.003103   -0.043468
H       -1.051756    4.103834   -0.223960
H        0.985617    2.701042   -0.265766
N       -0.018159    0.898614   -0.132064
N        0.021991   -1.736582    0.012984
C        0.070214   -3.186296    0.095291
H       -0.484890   -3.662964   -0.730124
H        1.104187   -3.524462    0.046855
H       -0.366998   -3.558579    1.036933
Ni       1.447528   -0.518730   -0.163386
C        3.028310    0.887208   -0.072485
C        3.409497   -0.129435   -0.919716
H        2.583388    1.767105   -0.525999
H        2.305554   -1.691790   -0.114933
H        4.136296   -0.876265   -0.618587
H        3.211632   -0.071695   -1.987396
C        3.516412    1.033237    1.346141
H        3.893786    0.082856    1.736723
H        4.330544    1.770386    1.400098
H        2.717821    1.381559    2.010960

36
Ni-H-c_154, G=-823.238279 a.u., freq(imag)=i67.39
C       -3.765289   -0.932438    0.221686
C       -2.479917   -1.475219    0.169043
C       -1.250981   -0.818435    0.043594
C       -4.193811    0.401126    0.164996
C       -1.057966    0.556284   -0.054651
C       -3.426475    1.555382    0.038547
C       -2.034734    1.651794   -0.060589
H       -4.561568   -1.666014    0.322662
H       -2.440823   -2.558033    0.235108
H       -5.268305    0.549851    0.227808
H       -3.970235    2.497389    0.013424
N        0.199530    1.064801   -0.171692
C        0.064918    2.419013   -0.251753
H        0.932711    3.057572   -0.352958
N       -0.001959   -1.606968    0.004865
C        0.162354   -2.384980    1.276100
H        0.174852   -1.694190    2.121368
H       -0.651621   -3.106755    1.408492
H        1.112153   -2.917354    1.232345
C       -0.010351   -2.536906   -1.171329
H       -0.119084   -1.955014   -2.088618
H        0.940138   -3.069484   -1.193807
H       -0.829890   -3.261078   -1.100462
C       -1.262316    2.823847   -0.189525
H       -1.631421    3.839357   -0.232301
Ni       1.565154   -0.346610   -0.187622
C        3.185547    1.042817   -0.000311
C        3.510985    0.117326   -0.965147
H        2.715460    1.965978   -0.326280
H        2.423832   -1.529617   -0.163964
H        4.228753   -0.672091   -0.771005
H        3.263683    0.291079   -2.010365
C        3.709882    1.019752    1.408988
H        4.121557    0.041686    1.674135
H        4.509371    1.765893    1.513776
H        2.932055    1.284911    2.133952

36
Ni-H-c_155, G=-823.275046 a.u., freq(imag)=i89.39
C       -2.465749   -1.698762    0.217254
C       -1.269724   -1.026828    0.064400
C       -1.258735    0.385636   -0.019183
C       -2.492224    1.102614    0.045350
C       -3.703543    0.383187    0.206411
C       -3.687380   -0.990506    0.292220
H       -2.484694   -2.782083    0.279669
C       -2.439775    2.514346   -0.061892
H       -4.639284    0.931794    0.258096
H       -4.613006   -1.543404    0.414565
C       -1.223225    3.134636   -0.226295
C       -0.054230    2.348918   -0.272266
H       -3.360622    3.089030   -0.016978
H       -1.141370    4.211832   -0.319243
H        0.903128    2.838980   -0.400296
N       -0.047224    1.024166   -0.167406
N        0.024842   -1.712362   -0.032978
C        0.273748   -2.534610    1.195499
H       -0.499090   -3.302578    1.312146
H        1.248384   -3.014319    1.106566
H        0.268440   -1.883709    2.071791
C        0.050916   -2.592202   -1.246654
H        1.027291   -3.072783   -1.311925
H       -0.729855   -3.358880   -1.185752
H       -0.113281   -1.982301   -2.136997
Ni       1.451155   -0.322295   -0.200080
C        3.043775    1.092044    0.046714
C        3.418470    0.205952   -0.936807
H        2.580221    2.021200   -0.268833
H        2.378926   -1.444913   -0.218666
H        4.154988   -0.568642   -0.751737
H        3.190099    0.403553   -1.982125
C        3.532714    1.038303    1.468616
H        3.950807    0.058804    1.718145
H        4.319369    1.790932    1.615092
H        2.733664    1.272734    2.181204

26
Ni-H-c_156, G=-725.230990 a.u., freq(imag)=i50.50
C        2.016173   -2.186569   -0.149929
C        0.918789   -1.210780   -0.132178
C        3.292223   -1.728826   -0.024841
C        1.325116    0.166720    0.013925
C        2.662338    0.641181    0.141871
C        3.648028   -0.304690    0.123159
C        2.509112    2.093124    0.254034
H        3.296688    2.825310    0.368837
C        1.166285    2.344555    0.184643
H        4.113797   -2.438721   -0.033014
H        4.700645   -0.049708    0.212544
H        0.640654    3.287182    0.227467
N        0.438175    1.140813    0.035568
H        1.786553   -3.241015   -0.258054
O       -0.305904   -1.443218   -0.226823
Ni      -1.320707    0.427028   -0.179948
C       -3.142775   -0.710877   -0.100673
C       -3.349621    0.365766   -0.926906
H       -2.764406   -1.632028   -0.541820
H       -1.874206    1.760860   -0.143224
H       -3.916779    1.230610   -0.595741
H       -3.152282    0.300021   -1.995084
C       -3.595574   -0.791715    1.328863
H       -3.908420    0.180325    1.720287
H       -4.449310   -1.480308    1.394031
H       -2.813710   -1.206597    1.976095

28
Ni-H-c_157, G=-764.187037 a.u., freq(imag)=i66.96
C       -3.635570   -1.331860    0.225482
C       -2.355933   -1.842157    0.181604
C       -1.118398   -1.138866    0.051024
C       -4.121836    0.001904    0.159541
C       -1.028636    0.277058   -0.055994
C       -3.409518    1.175762    0.030161
C       -2.008782    1.321656   -0.067480
H       -4.416885   -2.083420    0.329482
H       -2.239980   -2.920608    0.252831
H       -5.203155    0.100557    0.220019
H       -3.988488    2.097675   -0.000956
C        0.076940    2.148281   -0.261276
H        0.938887    2.797038   -0.360863
C       -1.257343    2.521842   -0.202132
H       -1.653073    3.528233   -0.248485
O       -0.011921   -1.803343    0.027864
N        0.223927    0.792268   -0.175155
Ni       1.529062   -0.702057   -0.160596
C        3.150585    0.635471   -0.027610
C        3.480581   -0.376017   -0.904371
H        2.712578    1.540958   -0.436584
H        2.307249   -1.941023   -0.085771
H        4.175371   -1.160278   -0.625358
H        3.275803   -0.282180   -1.968400
C        3.642047    0.712383    1.393903
H        4.008716   -0.257186    1.744757
H        4.464045    1.438193    1.471562
H        2.848259    1.047756    2.070529

28
Ni-H-c_158, G=-764.205303 a.u., freq(imag)=i87.19
C       -2.352337   -2.051103    0.183781
C       -1.145718   -1.352053    0.066906
C       -1.219810    0.077878   -0.019732
C       -2.469461    0.768530    0.015673
C       -3.662368    0.015795    0.134866
C       -3.581189   -1.364524    0.215441
H       -2.318775   -3.133994    0.250565
C       -2.415308    2.181039   -0.074895
H       -4.620185    0.526948    0.160205
H       -4.496269   -1.944997    0.307133
C       -1.197190    2.816122   -0.188720
C       -0.015830    2.046825   -0.214091
H       -3.339837    2.753258   -0.053187
H       -1.127843    3.896933   -0.258867
H        0.945759    2.541728   -0.298515
N       -0.015880    0.721076   -0.135420
O        0.030614   -1.926965    0.036446
Ni       1.438828   -0.718380   -0.154001
C        3.030193    0.654221   -0.056610
C        3.379164   -0.352622   -0.932133
H        2.584955    1.550364   -0.478243
H        2.279115   -1.907236   -0.096073
H        4.101943   -1.114400   -0.660857
H        3.160478   -0.270857   -1.994338
C        3.544061    0.759711    1.356115
H        3.924555   -0.201626    1.714826
H        4.361129    1.493010    1.412839
H        2.758807    1.094781    2.043312

32
Ni-H-c_159, G=-803.821649 a.u., freq(imag)=i86.47
C        3.751113    1.039953    0.201820
C        2.471853    1.597646    0.149051
C        1.250158    0.930522    0.033503
C        4.177770   -0.294642    0.157447
C        1.045709   -0.452875   -0.051457
C        3.407495   -1.447501    0.045552
C        2.014310   -1.540451   -0.047967
H        4.550120    1.771726    0.292801
H        5.252167   -0.443041    0.218308
H        3.948046   -2.391439    0.028115
O        0.055216    1.621969   -0.009711
N       -0.212974   -0.951598   -0.160203
C       -0.086213   -2.313057   -0.226452
H       -0.959094   -2.945840   -0.318622
C        1.235926   -2.717155   -0.163289
H        1.606330   -3.732457   -0.195900
C        0.041898    3.075611    0.068361
H        0.592225    3.493154   -0.777807
H       -1.006152    3.353895    0.013752
H        0.472088    3.395391    1.020116
H        2.440004    2.678851    0.205102
Ni      -1.586052    0.453254   -0.187351
C       -3.206334   -0.857439    0.026781
C       -3.502427    0.059927   -0.968610
H       -2.757894   -1.799756   -0.275364
H       -2.452708    1.628445   -0.166033
H       -4.230246    0.848065   -0.807188
H       -3.247365   -0.144733   -2.006596
C       -3.765897   -0.799103    1.420647
H       -4.150169    0.195037    1.665832
H       -4.593463   -1.516637    1.508312
H       -3.017517   -1.084954    2.167758

32
Ni-H-c_160, G=-803.803960 a.u., freq(imag)=i145.06
C       -3.766412   -0.594488    0.290574
C       -2.448877   -1.116300    0.116432
C       -1.271970   -0.403997   -0.050404
C       -4.106779    0.727508    0.317615
C       -0.879623    0.976449   -0.128685
C       -3.251744    1.870317    0.186803
C       -1.899947    1.995307   -0.003073
H       -4.559811   -1.327344    0.409044
H       -5.159160    0.956308    0.460060
H       -3.778995    2.819063    0.258260
O       -0.231869   -1.295132   -0.198153
N        0.409952    1.209441   -0.316227
H       -1.537017    3.015329   -0.045297
C        0.848688    2.586516   -0.542336
H        1.836389    2.580581   -1.004006
H        0.183638    3.120560   -1.229795
H        0.911294    3.155021    0.395369
C       -0.746129   -2.579256   -0.116873
C       -2.080779   -2.514954    0.070859
H       -2.754588   -3.354860    0.166952
H       -0.024581   -3.373917   -0.217582
Ni       1.554193   -0.429600   -0.270286
C        3.346183    0.482118    0.264697
C        3.619770   -0.457393   -0.720409
H        3.172324    1.507945   -0.044267
H        2.208317   -1.740900   -0.286882
H        4.156426   -1.372165   -0.489072
H        3.593753   -0.182872   -1.773301
C        3.641562    0.267814    1.723989
H        3.753060   -0.792500    1.968718
H        4.580832    0.776745    1.981646
H        2.862340    0.698940    2.361846

32
Ni-H-c_161, G=-803.855385 a.u., freq(imag)=i119.34
C       -2.455552   -1.819884    0.178361
C       -1.269747   -1.134942    0.043132
C       -1.243584    0.281608   -0.021863
C       -2.474761    0.996260    0.045083
C       -3.690351    0.276247    0.186501
C       -3.672966   -1.096938    0.252141
H       -2.479725   -2.901472    0.228402
C       -2.409354    2.408394   -0.042185
H       -4.625963    0.824054    0.238534
H       -4.599783   -1.650859    0.359446
C       -1.186947    3.024697   -0.189449
C       -0.021746    2.235957   -0.239660
H       -3.325992    2.989526    0.004241
H       -1.100519    4.102824   -0.266020
H        0.940758    2.720127   -0.354544
N       -0.026828    0.908628   -0.154457
C        0.061196   -3.173791   -0.002455
H       -0.503929   -3.592670   -0.838843
H        1.115553   -3.416555   -0.095100
H       -0.331546   -3.530205    0.953093
O       -0.018586   -1.725086   -0.045784
Ni       1.476187   -0.439172   -0.210304
C        3.068779    0.886369    0.076877
C        3.405688    0.027638   -0.957092
H        2.624128    1.840142   -0.191103
H        2.408236   -1.556071   -0.245648
H        4.154387   -0.746978   -0.825442
H        3.160644    0.275097   -1.988184
C        3.606375    0.771867    1.476809
H        4.002296   -0.226750    1.682098
H        4.421013    1.496363    1.613522
H        2.841519    1.009620    2.224342

30
Ni-H-c_162, G=-1031.250376 a.u., freq(imag)=i56.69
C       -2.652313    1.697231    0.012686
C       -1.383254    1.008000    0.017644
C       -3.820962    0.983847    0.056600
C       -1.438739   -0.430698    0.026393
C       -2.670946   -1.170475    0.089086
C       -3.846525   -0.459653    0.101753
C       -2.273591   -2.561637    0.104380
H       -2.922841   -3.424943    0.143858
C       -0.908256   -2.565941    0.044322
H       -4.768994    1.512166    0.064810
H       -4.809242   -0.962261    0.143595
H       -0.229146   -3.405571    0.025644
N       -0.392610   -1.257194   -0.010886
H       -2.678484    2.781227   -0.009019
C        0.299574    3.403445   -0.103581
H       -0.614236    3.891603    0.245608
H        1.151180    3.800873    0.456389
H        0.446122    3.642503   -1.164440
P        0.225363    1.578226    0.112297
Ni       1.367762   -0.547620   -0.208786
C        3.385968    0.231798    0.042438
C        3.298669   -0.432318   -1.155873
H        3.226502    1.308609    0.045400
H        1.749208   -1.899576   -0.577039
H        3.700233   -1.433766   -1.274366
H        3.047754    0.094663   -2.074391
C        3.930161   -0.361529    1.310625
H        4.045147   -1.446520    1.239066
H        4.915162    0.077205    1.521180
H        3.293385   -0.128296    2.172608

36
Ni-H-c_163, G=-1109.880961 a.u., freq(imag)=i56.46
C        3.934020    0.654680    0.263181
C        2.681266    1.270196    0.199571
C        1.415626    0.687864    0.056210
C        4.272177   -0.703644    0.195086
C        1.122853   -0.673058   -0.055546
C        3.433510   -1.805218    0.043761
C        2.039586   -1.824507   -0.071009
H        4.774627    1.334736    0.380756
H        2.704639    2.355236    0.272416
H        5.333510   -0.925854    0.267289
H        3.921047   -2.777449    0.010234
N       -0.166969   -1.122492   -0.189728
C       -0.089569   -2.480308   -0.294073
H       -0.983266   -3.076276   -0.418350
C       -0.113926    2.758624    1.494868
H       -0.175578    2.122124    2.381847
H        0.787008    3.377381    1.554829
H       -0.992598    3.410301    1.475852
C        0.132753    2.893176   -1.412548
H        0.222261    2.340778   -2.351982
H       -0.740646    3.548874   -1.479674
H        1.028188    3.505140   -1.264895
C        1.214038   -2.953532   -0.227284
H        1.531027   -3.985832   -0.285677
P       -0.124501    1.717949   -0.021434
Ni      -1.646994    0.200688   -0.217477
C       -3.278049   -1.274011    0.054033
C       -3.643693   -0.401557   -0.932221
H       -2.784645   -2.195794   -0.241013
H       -2.474370    1.417742   -0.211847
H       -4.339454    0.408896   -0.743094
H       -3.412747   -0.607375   -1.975395
C       -3.732909   -1.188065    1.484924
H       -4.184839   -0.217568    1.709540
H       -4.482060   -1.967032    1.681074
H       -2.906065   -1.362894    2.183337

36
Ni-H-c_164, G=-1109.916807 a.u., freq(imag)=i68.52
C        2.668818    1.473704    0.337677
C        1.431879    0.895511    0.109871
C        1.320948   -0.517631   -0.020176
C        2.504641   -1.314908    0.058548
C        3.752645   -0.683646    0.302494
C        3.835219    0.683136    0.444878
H        2.757227    2.552715    0.433555
C        2.387213   -2.714846   -0.123603
H        4.644111   -1.300811    0.369150
H        4.792568    1.159611    0.629732
C        1.150997   -3.257156   -0.379841
C        0.029418   -2.405821   -0.424305
H        3.274949   -3.338772   -0.068128
H        1.015454   -4.320690   -0.541903
H       -0.943823   -2.835204   -0.622721
N        0.076091   -1.089528   -0.236989
C        0.083015    2.926205   -1.535098
H        0.249367    2.331844   -2.437635
H       -0.827082    3.518152   -1.670766
H        0.931875    3.601555   -1.387393
P       -0.134561    1.812091   -0.088423
C       -0.288090    2.931675    1.361006
H        0.573288    3.603144    1.435659
H       -1.197712    3.530155    1.255578
H       -0.363972    2.341764    2.278473
Ni      -1.524063    0.172655   -0.246570
C       -3.116341   -1.329335    0.152912
C       -3.606143   -0.434916   -0.756428
H       -2.677165   -2.246834   -0.228123
H       -2.394631    1.354514   -0.271668
H       -4.282435    0.360800   -0.462225
H       -3.505220   -0.609601   -1.825527
C       -3.396868   -1.287561    1.630828
H       -3.809199   -0.321918    1.938181
H       -4.126600   -2.066132    1.891046
H       -2.495548   -1.489762    2.221359

26
Ni-H-c_165, G=-1048.205163 a.u., freq(imag)=i50.89
C        2.497347   -1.946254   -0.003380
C        1.259189   -1.178266   -0.032654
C        3.695775   -1.299319    0.085351
C        1.406894    0.239008    0.021179
C        2.662211    0.915708    0.112501
C        3.800615    0.154126    0.146009
C        2.317922    2.329400    0.145481
H        2.999696    3.166216    0.213699
C        0.948619    2.390333    0.071896
H        4.615565   -1.874843    0.112141
H        4.788431    0.601917    0.215526
H        0.303173    3.256033    0.064537
N        0.394098    1.107848   -0.004436
H        2.442164   -3.028556   -0.047815
S       -0.281429   -1.823897   -0.110893
Ni      -1.356144    0.394789   -0.192310
C       -3.331940   -0.537324    0.011205
C       -3.318807    0.291407   -1.082620
H       -3.098786   -1.590114   -0.140701
H       -1.837745    1.763551   -0.274642
H       -3.779179    1.273920   -1.051651
H       -3.057780   -0.089194   -2.068733
C       -3.869834   -0.165130    1.362114
H       -4.060094    0.907977    1.449136
H       -4.814953   -0.700097    1.529386
H       -3.192239   -0.475618    2.166650

28
Ni-H-c_166, G=-1087.165858 a.u., freq(imag)=i68.66
C       -3.859283   -1.041641    0.219274
C       -2.612149   -1.639793    0.184752
C       -1.325050   -1.055378    0.058239
C       -4.234166    0.318734    0.141483
C       -1.085696    0.333605   -0.055853
C       -3.414961    1.422334    0.008654
C       -2.010445    1.449164   -0.079188
H       -4.691401   -1.736011    0.323509
H       -2.606505   -2.724131    0.264794
H       -5.302661    0.514298    0.193203
H       -3.907185    2.392781   -0.033951
C        0.110497    2.153683   -0.265329
H        1.001811    2.758977   -0.364248
C       -1.198506    2.602201   -0.215897
H       -1.539161    3.627914   -0.270068
N        0.193281    0.792982   -0.171179
S        0.055060   -2.111637    0.040412
Ni       1.627670   -0.572199   -0.170549
C        3.199875    0.863309   -0.014178
C        3.590355   -0.110264   -0.903246
H        2.724892    1.752237   -0.416858
H        2.469950   -1.771002   -0.104417
H        4.311783   -0.871862   -0.628481
H        3.386165   -0.010575   -1.966689
C        3.667303    0.940173    1.415741
H        4.073429   -0.017836    1.754963
H        4.453720    1.701366    1.520555
H        2.849855    1.223964    2.087991

28
Ni-H-c_167, G=-1087.189148 a.u., freq(imag)=i85.03
C       -2.647904   -1.818199    0.179962
C       -1.383991   -1.245714    0.069411
C       -1.292907    0.176174   -0.022518
C       -2.484331    0.972714    0.003728
C       -3.748613    0.342349    0.115703
C       -3.817111   -1.032273    0.201435
H       -2.726655   -2.899018    0.251226
C       -2.343442    2.377614   -0.084736
H       -4.645509    0.955028    0.132236
H       -4.782521   -1.523878    0.288115
C       -1.088755    2.929593   -0.190334
C        0.029749    2.074369   -0.209835
H       -3.232517    3.003347   -0.067058
H       -0.939417    4.002102   -0.259236
H        1.018411    2.507291   -0.289734
N       -0.043337    0.749548   -0.132999
S        0.075529   -2.222936    0.042822
Ni       1.510596   -0.576804   -0.158258
C        3.106269    0.843640   -0.055631
C        3.470255   -0.152630   -0.932699
H        2.667538    1.740523   -0.482445
H        2.372972   -1.749328   -0.075428
H        4.189213   -0.917189   -0.658491
H        3.256351   -0.066665   -1.995403
C        3.602864    0.945901    1.363803
H        3.970491   -0.019287    1.725816
H        4.425301    1.672299    1.434559
H        2.812057    1.284197    2.043166

32
Ni-H-c_168, G=-1126.811184 a.u., freq(imag)=i70.78
C        3.895561    0.902450    0.096457
C        2.637475    1.481633   -0.081896
C        1.390219    0.852895   -0.154874
C        4.258487   -0.446188    0.211709
C        1.111010   -0.512368   -0.094865
C        3.442787   -1.574302    0.174513
C        2.052381   -1.633907    0.034356
H        4.721047    1.609197    0.134277
H        2.633441    2.563406   -0.187157
H        5.321367   -0.635832    0.334301
H        3.946695   -2.534033    0.268126
C       -0.061792   -2.357046   -0.121585
H       -0.944013   -2.980163   -0.176973
C        1.248821   -2.791356    0.007240
H        1.587488   -3.815887    0.078234
N       -0.163844   -0.995864   -0.178764
S       -0.063557    1.883998   -0.473921
C       -0.156264    2.915194    1.047724
H       -1.058857    3.520249    0.941230
H       -0.225825    2.288898    1.937570
H        0.717275    3.567770    1.094688
Ni      -1.641049    0.318195   -0.321066
C       -3.214127   -1.075670    0.123741
C       -3.604304   -0.309772   -0.950154
H       -2.723751   -2.021983   -0.084643
H       -2.545460    1.467729   -0.376778
H       -4.338122    0.482120   -0.843769
H       -3.378345   -0.619597   -1.968502
C       -3.689750   -0.866003    1.534858
H       -4.131867    0.124917    1.672679
H       -4.453584   -1.617010    1.778447
H       -2.877313   -0.995528    2.258849

32
Ni-H-c_169, G=-1126.846151 a.u., freq(imag)=i95.78
C       -2.621608   -1.714447   -0.020597
C       -1.403159   -1.074976   -0.142352
C       -1.311584    0.340038   -0.072946
C       -2.515904    1.087910    0.116562
C       -3.748851    0.402244    0.272667
C       -3.801011   -0.971889    0.212330
H       -2.680174   -2.794908   -0.113942
C       -2.428322    2.501463    0.124802
H       -4.653103    0.983863    0.426135
H       -4.746809   -1.492591    0.320285
C       -1.205965    3.102117   -0.061830
C       -0.066419    2.291198   -0.222766
H       -3.329022    3.092179    0.266406
H       -1.096364    4.180611   -0.082083
H        0.895610    2.766233   -0.365889
N       -0.084659    0.960475   -0.212447
S        0.094928   -1.983357   -0.525971
C        0.361527   -2.973168    1.004841
H       -0.456240   -3.689030    1.105109
H        1.301956   -3.509513    0.863266
H        0.421145   -2.328174    1.881963
Ni       1.516315   -0.281306   -0.368579
C        3.052113    1.115108    0.194856
C        3.529472    0.379232   -0.865343
H        2.587497    2.070803   -0.026547
H        2.486360   -1.365704   -0.487452
H        4.273219   -0.398751   -0.726243
H        3.372285    0.708488   -1.890468
C        3.431022    0.876624    1.631332
H        3.856976   -0.119942    1.780069
H        4.182370    1.616061    1.940290
H        2.573371    0.998589    2.302618

26
Ni-H-c_170, G=-1110.448185 a.u., freq(imag)=i78.83
C       -2.975184   -1.343909    0.184684
C       -1.646414   -0.983983    0.079455
C       -1.242845    0.337519   -0.037425
C       -2.214047    1.382228   -0.050538
C       -3.574085    1.033614    0.051869
C       -3.936767   -0.305865    0.165892
H       -4.342929    1.802134    0.044225
H       -4.986495   -0.574260    0.245055
C       -0.119307    2.192331   -0.219417
H        0.744257    2.840822   -0.305028
N        0.035798    0.821245   -0.141183
C       -1.443552    2.582705   -0.171864
H       -1.814463    3.598331   -0.216416
H       -3.274348   -2.382323    0.277577
Cl      -0.285309   -2.151906    0.087223
Ni       1.411048   -0.547863   -0.122879
C        2.953823    0.830176   -0.082481
C        3.263265   -0.165764   -0.998749
H        2.455934    1.718968   -0.454981
H        2.308795   -1.706593    0.013860
H        4.033130   -0.901601   -0.792847
H        2.970097   -0.066144   -2.041746
C        3.568343    0.930210    1.287630
H        3.985451   -0.026965    1.615424
H        4.378954    1.672787    1.279387
H        2.832570    1.263127    2.027235

26
Ni-H-c_171, G=-750.076709 a.u., freq(imag)=i73.72
C       -2.804486   -1.596784    0.167368
C       -1.515952   -1.127357    0.091930
C       -1.216427    0.215610   -0.018031
C       -2.245691    1.192142   -0.056188
C       -3.580765    0.738106    0.013871
C       -3.839885   -0.625812    0.119921
H       -4.408451    1.442240   -0.010730
H       -4.868422   -0.971238    0.173102
C       -0.190788    2.127226   -0.165367
H        0.641281    2.819551   -0.223988
N        0.037132    0.769104   -0.081624
C       -1.540089    2.436973   -0.155541
H       -1.966559    3.430174   -0.208318
H       -3.018591   -2.655815    0.258864
F       -0.378404   -1.952035    0.133961
Ni       1.334888   -0.648971   -0.027020
C        2.929525    0.611641   -0.208967
C        3.118057   -0.502655   -1.028297
H        2.461078    1.488137   -0.647507
H        2.162594   -1.838671    0.216670
H        3.867490   -1.250660   -0.793123
H        2.770779   -0.491901   -2.059726
C        3.652054    0.818843    1.094674
H        4.028687   -0.123710    1.503548
H        4.507005    1.493136    0.942964
H        2.998634    1.286946    1.838297

34
Ni-H-c_172, G=-784.754684 a.u., freq(imag)=i238.36
C       -2.222337    1.877400    0.067976
C       -1.162662    0.981862   -0.023911
C       -1.437620   -0.375490    0.027114
C       -2.744989   -0.914990    0.166708
C       -3.808714    0.003995    0.262022
C       -3.536589    1.370664    0.213076
H       -2.065626    2.951983    0.028185
H       -4.835001   -0.337826    0.374859
H       -4.358021    2.078645    0.287460
C       -1.181830   -2.542793    0.039668
H       -0.649740   -3.485278    0.004309
C        0.470493    1.856711   -1.575031
H        1.534909    2.046857   -1.744251
H        0.111470    1.132821   -2.309343
H       -0.080380    2.797878   -1.704707
N       -0.489596   -1.355720   -0.047936
N        0.265422    1.301393   -0.210811
C        0.718087    2.279928    0.804282
H        1.777828    2.501927    0.657207
H        0.155190    3.219578    0.732237
H        0.569998    1.855832    1.799604
C       -2.546232   -2.334611    0.171126
H       -3.301888   -3.104237    0.261006
Ni       1.233372   -0.623678   -0.156697
C        3.153129    0.133344   -0.013289
C        3.232030   -1.083699   -0.680632
H        3.105812    1.039582   -0.613988
H        1.704280   -2.007728   -0.249707
H        3.688878   -1.946243   -0.202646
H        3.190924   -1.131658   -1.766149
C        3.611176    0.288110    1.418286
H        3.601987   -0.674099    1.941138
H        4.638027    0.679566    1.454725
H        2.982517    0.983089    1.984428

28
Ni-H-c_173, G=-764.187037 a.u., freq(imag)=i66.96
C       -3.635570   -1.331860    0.225482
C       -2.355933   -1.842157    0.181604
C       -1.118398   -1.138866    0.051024
C       -4.121836    0.001904    0.159541
C       -1.028636    0.277058   -0.055994
C       -3.409518    1.175762    0.030160
C       -2.008782    1.321656   -0.067480
H       -4.416885   -2.083420    0.329482
H       -2.239980   -2.920608    0.252832
H       -5.203155    0.100557    0.220019
H       -3.988488    2.097675   -0.000956
C        0.076940    2.148281   -0.261276
H        0.938888    2.797038   -0.360863
C       -1.257343    2.521842   -0.202132
H       -1.653073    3.528233   -0.248485
O       -0.011921   -1.803343    0.027864
N        0.223927    0.792268   -0.175155
Ni       1.529062   -0.702057   -0.160596
C        3.150585    0.635471   -0.027610
C        3.480581   -0.376017   -0.904370
H        2.712578    1.540958   -0.436585
H        2.307249   -1.941023   -0.085771
H        4.175371   -1.160279   -0.625357
H        3.275803   -0.282181   -1.968400
C        3.642047    0.712384    1.393903
H        4.008715   -0.257185    1.744757
H        4.464045    1.438194    1.471561
H        2.848259    1.047757    2.070529

30
Ni-H-c_174, G=-765.337993 a.u., freq(imag)=i71.39
C        2.793404    1.291770    0.168261
C        1.478484    0.882701    0.046598
C        1.172407   -0.466756   -0.055664
C        2.161358   -1.479174   -0.040114
C        3.508563   -1.068957    0.079463
C        3.799375    0.286726    0.179421
H        4.315465   -1.797328    0.096160
H        4.834561    0.604183    0.272450
C        0.079128   -2.335990   -0.228353
H       -0.772900   -3.000398   -0.318387
N       -0.096357   -0.969144   -0.170971
O        0.317679    1.674888    0.010864
C        1.415136   -2.697580   -0.156210
H        1.804017   -3.707307   -0.183194
C        0.463718    3.090613    0.160842
H       -0.538285    3.511093    0.109057
H        0.923359    3.318030    1.128643
H        1.085780    3.486880   -0.648729
H        3.069660    2.337113    0.253441
Ni      -1.337884    0.517969   -0.156166
C       -2.934213   -0.808286   -0.079876
C       -3.264129    0.245795   -0.918045
H       -2.495236   -1.692729   -0.529346
H       -2.143737    1.750737   -0.050199
H       -3.983700    0.998855   -0.615938
H       -3.055927    0.191512   -1.984305
C       -3.452256   -0.956750    1.325624
H       -3.804931   -0.002792    1.730314
H       -4.292101   -1.666047    1.341263
H       -2.678051   -1.354716    1.989617

30
Ni-H-c_175, G=-765.318320 a.u., freq(imag)=i251.61
C       -2.809256   -0.658441    0.022991
C       -1.486992   -0.246405    0.035486
C       -0.972709    1.054797   -0.015454
C       -1.991107    2.030582   -0.125061
C       -3.352689    1.661040   -0.158637
C       -3.798625    0.341867   -0.086489
H       -1.730968    3.082428   -0.175724
H       -4.089784    2.456308   -0.243100
H       -4.856241    0.101154   -0.116006
C        0.884535    2.552830    0.065344
H        1.965629    2.564261    0.222354
H        0.676316    3.073796   -0.885606
H        0.433188    3.157446    0.868358
C       -1.436407   -2.450456    0.204320
H       -0.910927   -3.387861    0.294344
N        0.388751    1.190979    0.081391
O       -0.628342   -1.321738    0.138977
C       -2.744870   -2.105753    0.133171
H       -3.575290   -2.798633    0.156257
Ni       1.301722   -0.495852    0.081478
C        3.113923    0.167231   -0.464081
C        2.948099   -1.141872   -0.946542
H        2.862381    0.987475   -1.132467
H        1.841569   -1.807781    0.499797
H        3.549307   -1.957154   -0.555601
H        2.531230   -1.314397   -1.937246
C        4.033310    0.495597    0.685060
H        4.176182   -0.368592    1.342006
H        5.019632    0.805094    0.310037
H        3.641772    1.321258    1.289012

34
Ni-H-c_176, G=-1071.392420 a.u., freq(imag)=i52.19
C       -2.535261    1.717051    0.116055
C       -1.382485    0.933741    0.018066
C       -1.526836   -0.458553    0.020913
C       -2.792555   -1.108754    0.117201
C       -3.934269   -0.294455    0.212624
C       -3.796746    1.095438    0.210822
H       -2.471974    2.802929    0.118608
H       -4.924877   -0.737471    0.288863
H       -4.685042    1.717660    0.284582
C       -1.122302   -2.615382   -0.020397
H       -0.521139   -3.513112   -0.072754
C        0.520155    2.490417   -1.597382
H        1.558126    2.820873   -1.716368
H        0.227530    1.932559   -2.491566
H       -0.122277    3.372723   -1.506322
N       -0.507601   -1.379579   -0.061916
C        0.726855    2.543609    1.279936
H        1.765900    2.887677    1.231280
H        0.066371    3.416794    1.253239
H        0.576174    2.018830    2.227734
C       -2.495839   -2.509538    0.087550
H       -3.198283   -3.331303    0.138630
P        0.360993    1.386453   -0.118606
Ni       1.273670   -0.793785   -0.205432
C        3.257574   -0.029642    0.066911
C        3.240490   -0.926447   -0.977796
H        3.189345    1.030470   -0.164977
H        1.602139   -2.227872   -0.230484
H        3.616321   -1.936169   -0.859104
H        3.100587   -0.589360   -2.002569
C        3.707995   -0.373072    1.462858
H        3.709976   -1.454897    1.625953
H        4.725894    0.004076    1.636759
H        3.060131    0.085351    2.218919

28
Ni-H-c_177, G=-1087.165858 a.u., freq(imag)=i68.66
C       -3.859283   -1.041640    0.219274
C       -2.612150   -1.639793    0.184752
C       -1.325050   -1.055378    0.058239
C       -4.234166    0.318736    0.141482
C       -1.085696    0.333604   -0.055854
C       -3.414960    1.422335    0.008653
C       -2.010444    1.449165   -0.079189
H       -4.691402   -1.736009    0.323509
H       -2.606506   -2.724130    0.264795
H       -5.302661    0.514300    0.193202
H       -3.907183    2.392782   -0.033952
C        0.110498    2.153682   -0.265330
H        1.001813    2.758975   -0.364249
C       -1.198504    2.602201   -0.215897
H       -1.539158    3.627914   -0.270069
N        0.193282    0.792980   -0.171180
S        0.055059   -2.111638    0.040414
Ni       1.627669   -0.572200   -0.170548
C        3.199874    0.863309   -0.014181
C        3.590357   -0.110270   -0.903241
H        2.724892    1.752234   -0.416870
H        2.469950   -1.771003   -0.104415
H        4.311786   -0.871866   -0.628468
H        3.386171   -0.010589   -1.966686
C        3.667298    0.940182    1.415738
H        4.073423   -0.017825    1.754968
H        4.453713    1.701376    1.520550
H        2.849847    1.223978    2.087984

30
Ni-H-c_178, G=-1088.336445 a.u., freq(imag)=i63.88
C       -2.969663   -1.157679   -0.119911
C       -1.621638   -0.815634   -0.163405
C       -1.241840    0.523215   -0.072070
C       -2.202944    1.566088    0.081798
C       -3.561729    1.207898    0.141430
C       -3.928228   -0.134460    0.042693
H       -4.329812    1.968888    0.258901
H       -4.979762   -0.405789    0.083578
C       -0.105515    2.378097    0.011184
H        0.760228    3.029604    0.009678
N        0.039862    1.010688   -0.118193
C       -1.426737    2.766878    0.134634
H       -1.788341    3.780729    0.247521
H       -3.285128   -2.193349   -0.211317
S       -0.247247   -1.938032   -0.410992
C       -0.130016   -2.780020    1.221009
H        0.766798   -3.403026    1.202123
H       -0.062384   -2.043368    2.022841
H       -1.014826   -3.405739    1.355216
Ni       1.401918   -0.370766   -0.323235
C        2.966807    1.030467    0.002983
C        3.315824    0.214430   -1.049471
H        2.458307    1.960600   -0.224288
H        2.260671   -1.572044   -0.372753
H        4.054537   -0.571467   -0.937499
H        3.052148    0.481710   -2.070393
C        3.503892    0.885096    1.401464
H        3.937652   -0.106167    1.566807
H        4.286126    1.635623    1.583625
H        2.717727    1.052653    2.145726

34
Ni-H-c_179, G=-804.994657 a.u., freq(imag)=i117.04
C       -2.775957   -0.887860    0.125834
C       -1.492335   -0.355025    0.034218
C       -1.154656    0.979929   -0.017397
C       -2.228151    1.873040    0.029884
C       -3.547060    1.386057    0.123256
C       -3.842886    0.022329    0.172458
H       -2.061659    2.944997   -0.005495
H       -4.360275    2.103911    0.157446
H       -4.870963   -0.316824    0.244311
C        0.676267    2.144814    1.051407
H        1.739240    2.382455    0.982639
H        0.112374    3.084083    1.074052
H        0.485892    1.593756    1.974724
C       -1.260873   -2.567312    0.066560
H       -0.649396   -3.454886    0.047495
N        0.273472    1.305510   -0.116176
C        0.533288    2.040375   -1.390843
H       -0.012656    2.990433   -1.417395
H        1.601232    2.253305   -1.479738
H        0.214964    1.424532   -2.234699
O       -0.547540   -1.356554   -0.002362
C       -2.587122   -2.328008    0.144877
H       -3.354367   -3.087111    0.209689
Ni       1.265799   -0.592211   -0.174916
C        3.202977    0.167801   -0.001572
C        3.207753   -0.801950   -0.992796
H        3.062640    1.201064   -0.310334
H        1.784119   -1.953016   -0.228609
H        3.685954   -1.763903   -0.835320
H        3.010215   -0.542188   -2.031161
C        3.752667   -0.052894    1.381397
H        3.820378   -1.116283    1.628170
H        4.762430    0.375784    1.443250
H        3.150050    0.447884    2.147067

28
Ni-H-c_180, G=-784.408046 a.u., freq(imag)=i78.22
C       -3.616073   -1.420695    0.231267
C       -2.321253   -1.880675    0.194973
C       -1.102341   -1.135917    0.060243
C       -4.155315   -0.099824    0.151190
C       -1.118165    0.285543   -0.056488
C       -3.499471    1.097504    0.013767
C       -2.091795    1.278783   -0.081312
H       -4.368045   -2.198680    0.340239
H       -2.160999   -2.952353    0.276123
H       -5.239007   -0.046278    0.208517
H       -4.103308    1.999924   -0.027340
C       -0.058501    2.225125   -0.276322
H        0.837122    2.818149   -0.375639
C       -1.375957    2.524574   -0.224651
H       -1.810391    3.513070   -0.280432
O        0.020925   -1.741057    0.045144
O        0.129602    0.861130   -0.176187
Ni       1.595597   -0.709285   -0.146025
C        3.232820    0.594648   -0.099525
C        3.642783   -0.543270   -0.762974
H        2.835247    1.409565   -0.707148
H        2.361090   -1.925583   -0.078884
H        4.299220   -1.264087   -0.283666
H        3.545000   -0.634686   -1.842024
C        3.598705    0.924845    1.322935
H        3.952752    0.043862    1.865739
H        4.402047    1.674084    1.329507
H        2.755719    1.358553    1.873440

26
Ni-H-c_181, G=-745.931200 a.u., freq(imag)=i253.98
C       -0.369445    2.204756   -0.303871
C       -1.710585    2.387358   -0.237220
C       -2.324495    1.081774   -0.065928
C       -1.257778    0.196167   -0.044059
C       -3.614339    0.531571    0.069937
C       -1.273926   -1.191605    0.096737
C       -2.576546   -1.711527    0.230466
C       -3.697814   -0.855756    0.214567
H       -4.505333    1.150797    0.062480
H        0.466319    2.875301   -0.427938
H       -2.210933    3.344294   -0.304662
H       -4.681154   -1.307721    0.321234
O       -0.045450    0.855802   -0.187624
O       -0.133900   -1.862604    0.096388
H       -2.704776   -2.783492    0.346851
Ni       1.331766   -0.709606   -0.117906
C        2.919602    0.593646   -0.215026
C        3.426884   -0.666869   -0.504921
H        2.623701    1.224005   -1.054036
H        2.181148   -1.895343   -0.104484
H        4.039791   -1.193638    0.222507
H        3.540895   -0.997430   -1.533552
C        3.121039    1.281212    1.113674
H        3.384875    0.564946    1.898646
H        3.933422    2.018353    1.043488
H        2.221821    1.818956    1.434567

26
Ni-H-c_182, G=-1130.677905 a.u., freq(imag)=i117.05
C        1.026049    2.399149    0.120626
C        2.366014    2.284437    0.202544
C        2.693136    0.871157    0.137899
C        1.467299    0.217818    0.015938
C        3.854493    0.083361    0.168410
C        1.327584   -1.150616   -0.074628
C        2.470419   -1.937597   -0.044577
C        3.722909   -1.302421    0.076670
H        4.835178    0.537718    0.261405
H        0.331400    3.223171    0.125072
H        3.058212    3.109516    0.299270
H        4.612073   -1.923936    0.098621
O        0.426470    1.124291    0.002639
H        2.401338   -3.017582   -0.113539
Cl      -0.321580   -1.778117   -0.220737
Ni      -1.416181    0.428252   -0.184746
C       -3.315501   -0.475065   -0.064154
C       -3.417512    0.648317   -0.868754
H       -3.112764   -1.427113   -0.555959
H       -1.956316    1.765273   -0.128736
H       -3.921253    1.543177   -0.513146
H       -3.267200    0.583122   -1.944405
C       -3.781195   -0.541647    1.362112
H       -3.926094    0.451734    1.795834
H       -4.742020   -1.074067    1.396690
H       -3.086565   -1.109748    1.990670

26
Ni-H-c_183, G=-770.310469 a.u., freq(imag)=i115.50
C        1.174871    2.346717    0.214414
C        2.494774    2.073031    0.275374
C        2.660268    0.634646    0.140227
C        1.366293    0.145599    0.002741
C        3.707659   -0.303349    0.116678
C        1.055830   -1.183581   -0.151054
C        2.065064   -2.122554   -0.177100
C        3.392189   -1.654094   -0.040747
H        4.741497    0.008552    0.218261
H        0.581007    3.244903    0.265844
H        3.275747    2.810007    0.402997
H        4.193885   -2.384813   -0.060566
O        0.431544    1.156487    0.043159
H        1.846372   -3.177572   -0.298160
F       -0.300697   -1.464907   -0.269902
Ni      -1.396099    0.432460   -0.171351
C       -3.149681   -0.666923   -0.154909
C       -3.456350    0.552320   -0.736867
H       -2.826072   -1.474132   -0.815374
H       -2.039123    1.720695   -0.092903
H       -4.035138    1.297286   -0.196669
H       -3.378896    0.695875   -1.812076
C       -3.507022   -1.053667    1.251673
H       -3.768382   -0.187745    1.866390
H       -4.373742   -1.729014    1.225430
H       -2.695846   -1.609519    1.735936

30
Ni-H-c_184, G=-785.576887 a.u., freq(imag)=i108.87
C       -1.201133   -2.482757    0.182594
C       -2.529987   -2.247433    0.194412
C       -2.728335   -0.810513    0.102066
C       -1.447575   -0.278649    0.040919
C       -3.804053    0.094335    0.064560
C       -1.126034    1.060472   -0.055147
C       -2.190214    1.955112   -0.091630
C       -3.510469    1.452655   -0.031383
H       -4.832217   -0.247893    0.108242
H       -0.585369   -3.366161    0.230551
H       -3.295269   -3.008307    0.262256
H       -4.325810    2.168098   -0.062922
O       -0.489759   -1.269128    0.089702
O        0.241359    1.325059   -0.101634
H       -2.030758    3.024075   -0.167993
C        0.615956    2.720300   -0.030463
H        0.284311    3.238761   -0.933898
H        0.171979    3.173016    0.859806
H        1.700229    2.754398    0.042695
Ni       1.323263   -0.523410   -0.140844
C        3.220528    0.330450   -0.159560
C        3.242507   -0.757926   -1.016313
H        2.984220    1.297469   -0.601686
H        1.863060   -1.858244   -0.066623
H        3.762733   -1.673489   -0.749117
H        2.987965   -0.648796   -2.068667
C        3.831796    0.342813    1.214119
H        3.999110   -0.668023    1.596392
H        4.801803    0.857194    1.173750
H        3.211935    0.892785    1.931266

32
Ni-H-c_185, G=-1090.399863 a.u., freq(imag)=i79.20
C        3.766825    0.841249    0.612412
C        2.551457    1.430828    0.339326
C        1.313529    0.852004   -0.083585
C        4.184962   -0.519216    0.528533
C        1.168487   -0.555588   -0.176406
C        3.438079   -1.619941    0.197009
C        2.049382   -1.642675   -0.112865
H        4.547648    1.532170    0.921823
H        2.535663    2.510659    0.451401
H        5.231683   -0.697726    0.759081
H        3.941234   -2.583220    0.187036
C       -0.002433   -2.403957   -0.605571
H       -0.915580   -2.914819   -0.858097
C        1.268716   -2.814809   -0.406129
H        1.631400   -3.831758   -0.460851
O       -0.102477   -1.037012   -0.451190
P       -0.066282    1.810106   -0.667736
C        0.134345    3.515333    0.033030
H       -0.752955    4.084121   -0.258493
H        0.204961    3.518123    1.124857
H        1.005064    4.018575   -0.397514
Ni      -1.738332    0.492364   -0.132659
C       -3.555764   -0.795986    0.105349
C       -3.673643    0.327351    0.877674
H       -3.969260   -0.767453   -0.903920
H       -2.253941    1.824379    0.057963
H       -3.421905    0.312853    1.936994
H       -4.229159    1.191295    0.529425
C       -3.232264   -2.158608    0.661449
H       -2.568352   -2.113321    1.531217
H       -4.166536   -2.635487    0.987826
H       -2.802696   -2.825975   -0.090102

34
Ni-H-c_186, G=-1091.648209 a.u., freq(imag)=i43.83
C        2.206490   -1.798111   -0.043520
C        1.291838   -0.742783   -0.043797
C        1.608826    0.604216    0.066135
C        2.975811    0.894994    0.187281
C        3.930921   -0.136300    0.192263
C        3.567150   -1.479343    0.078578
H        3.308686    1.924836    0.278196
H        4.980617    0.122821    0.287184
H        4.323912   -2.257315    0.084948
C        0.449894    2.920954   -1.345721
H       -0.382690    3.630056   -1.378281
H        1.385150    3.472128   -1.205350
H        0.489465    2.383308   -2.296884
C        0.123159   -2.623370   -0.251344
H       -0.801367   -3.167030   -0.353974
C        0.232184    2.740768    1.565659
H        1.172897    3.296273    1.634060
H       -0.602132    3.448521    1.561330
H        0.135309    2.090528    2.439232
O       -0.003522   -1.227946   -0.171182
C        1.415120   -3.003560   -0.179825
H        1.773206   -4.023004   -0.219038
P        0.180757    1.733733    0.030092
Ni      -1.467597    0.292358   -0.193393
C       -3.124844   -1.160110   -0.079231
C       -3.504585   -0.155021   -0.922767
H       -2.647133   -2.032477   -0.523533
H       -2.191245    1.544987   -0.144251
H       -4.165625    0.640838   -0.593246
H       -3.317366   -0.216755   -1.992612
C       -3.527471   -1.273273    1.365356
H       -3.967298   -0.343955    1.738511
H       -4.272834   -2.072159    1.477208
H       -2.678979   -1.544425    2.005175

28
Ni-H-c_187, G=-1107.380195 a.u., freq(imag)=i55.25
C       -3.859166   -1.096852    0.200100
C       -2.604274   -1.667548    0.181715
C       -1.314402   -1.062767    0.064840
C       -4.266830    0.263347    0.112589
C       -1.171558    0.339485   -0.053167
C       -3.481921    1.382933   -0.014173
C       -2.064862    1.419257   -0.087884
H       -4.676673   -1.806938    0.298654
H       -2.575435   -2.750579    0.267754
H       -5.339787    0.429930    0.153272
H       -3.984428    2.345136   -0.064041
C        0.029836    2.209088   -0.253878
H        0.965961    2.736354   -0.337361
C       -1.259424    2.606320   -0.217210
H       -1.619804    3.624059   -0.273473
O        0.117126    0.833880   -0.158082
S        0.063460   -2.086529    0.075674
Ni       1.676401   -0.598143   -0.149276
C        3.266390    0.836369   -0.095320
C        3.718836   -0.236467   -0.824048
H        2.808349    1.652867   -0.654904
H        2.501984   -1.775721   -0.079814
H        4.411245   -0.955372   -0.395890
H        3.583990   -0.285267   -1.901879
C        3.640029    1.114413    1.336378
H        4.053734    0.227410    1.824471
H        4.398950    1.907703    1.372553
H        2.784383    1.466385    1.924598

26
Ni-H-c_188, G=-1068.915503 a.u., freq(imag)=i63.02
C        1.095441    2.372360    0.108588
C        2.435898    2.221358    0.197528
C        2.720199    0.798923    0.136729
C        1.479353    0.180655    0.010253
C        3.852221   -0.033229    0.172309
C        1.207535   -1.175405   -0.083231
C        2.357995   -1.979902   -0.042740
C        3.640201   -1.410158    0.080569
H        4.853587    0.374618    0.267507
H        0.427505    3.218127    0.108667
H        3.149488    3.028175    0.295894
H        4.498497   -2.076553    0.105738
O        0.468653    1.131644   -0.009535
H        2.252325   -3.058527   -0.108354
S       -0.473725   -1.691358   -0.229446
Ni      -1.376752    0.439625   -0.179633
C       -3.245018   -0.506751   -0.039818
C       -3.326643    0.567510   -0.913503
H       -3.056634   -1.491277   -0.458955
H       -1.874275    1.836965   -0.065469
H       -3.839107    1.480678   -0.631157
H       -3.154299    0.428218   -1.978371
C       -3.751212   -0.471821    1.376923
H       -3.835255    0.553191    1.751854
H       -4.745927   -0.937641    1.425856
H       -3.092299   -1.038141    2.042288

30
Ni-H-c_189, G=-1108.568911 a.u., freq(imag)=i85.09
C       -1.119305   -2.468857    0.446933
C       -2.461040   -2.338249    0.447284
C       -2.764493   -0.945448    0.172882
C       -1.528981   -0.316159    0.026299
C       -3.913868   -0.152849    0.029283
C       -1.335181    1.024526   -0.254266
C       -2.489686    1.797716   -0.408945
C       -3.756820    1.204508   -0.258211
H       -4.905120   -0.582333    0.131788
H       -0.435679   -3.288604    0.596531
H       -3.166674   -3.138785    0.621680
H       -4.638338    1.825578   -0.380299
O       -0.501677   -1.227020    0.191974
H       -2.410059    2.852868   -0.650846
S        0.351233    1.595753   -0.440906
C        0.641317    2.451495    1.165099
H        1.680839    2.788122    1.163772
H       -0.015476    3.321229    1.221941
H        0.459287    1.779009    2.004723
Ni       1.336218   -0.592285   -0.196534
C        3.301235    0.191905   -0.299473
C        3.201660   -0.914780   -1.127113
H        3.129191    1.170586   -0.745107
H        1.819439   -1.955778   -0.034591
H        3.677116   -1.854458   -0.863088
H        2.907926   -0.807509   -2.169768
C        3.962768    0.169923    1.049885
H        4.066546   -0.846840    1.438837
H        4.966660    0.608304    0.964122
H        3.418300    0.774344    1.784031

32
Ni-H-c_190, G=-800.024833 a.u., freq(imag)=i80.80
C       -0.789720    2.802050    0.185932
C        0.481233    3.253684    0.069383
C        0.591979    0.992047   -0.084915
H        0.871527    4.259627    0.086258
N        1.303633    2.141550   -0.099843
N       -0.705203    1.417194    0.086811
C        2.753822    2.252685   -0.277538
H        3.078715    1.591995   -1.082036
H        2.993730    3.280284   -0.554369
H        3.276527    2.004308    0.649920
H       -1.714454    3.339657    0.316306
C       -1.747596    0.468974    0.077143
C       -3.085495    0.797300    0.264904
N       -1.321231   -0.792847   -0.138747
C       -4.024820   -0.232202    0.221328
H       -3.390946    1.821349    0.442313
C       -2.239925   -1.780326   -0.178653
C       -3.598320   -1.540217   -0.004827
H       -5.077427   -0.008986    0.363389
H       -1.853846   -2.774894   -0.356776
H       -4.299679   -2.365647   -0.047273
Ni       0.614576   -1.001366   -0.275350
C        2.687025   -1.282949    0.193740
C        2.392147   -1.986373   -0.952451
H        3.096207   -0.284723    0.093218
H        0.384834   -2.442846   -0.461199
H        2.294349   -3.065915   -0.941501
H        2.506161   -1.529913   -1.933933
C        2.782046   -1.905155    1.559970
H        2.310618   -2.891422    1.591339
H        3.839047   -2.022056    1.836142
H        2.321832   -1.270965    2.326342

34
Ni-H-c_191, G=-876.236296 a.u., freq(imag)=i67.09
C       -1.502704    2.093585    0.068451
C       -0.508438    3.036039   -0.010920
C        0.535343    1.004593   -0.125155
H       -0.557046    4.113498    0.003565
N        0.697639    2.353248   -0.130389
N       -0.819505    0.876221   -0.007088
C        1.986575    3.042590   -0.238260
H        1.806246    4.092755   -0.470971
H        2.535009    2.975131    0.704864
H        2.572754    2.600672   -1.045209
C       -1.450763   -0.350535    0.004196
C       -2.847988   -0.396800    0.120729
N       -0.630085   -1.407452   -0.107005
C       -3.410272   -1.687013    0.125984
C       -1.197755   -2.628278   -0.101152
C       -2.580668   -2.798437    0.016172
H       -4.486157   -1.807424    0.213612
H       -0.523059   -3.469339   -0.194569
H       -2.991911   -3.801598    0.016812
C       -3.575545    0.855372    0.217545
H       -4.656150    0.815999    0.309119
C       -2.932211    2.054917    0.189677
H       -3.480079    2.988173    0.256460
Ni       1.268422   -0.890736   -0.236210
C        3.311094   -0.360502    0.158758
C        3.259652   -1.166282   -0.955861
H        3.306247    0.714391    0.015048
H        1.564156   -2.326881   -0.326454
H        3.563364   -2.206150   -0.913355
H        3.164342   -0.737628   -1.951672
C        3.676322   -0.846363    1.534248
H        3.619038   -1.935826    1.609243
H        4.704875   -0.539759    1.769287
H        3.030383   -0.406814    2.303010

30
Ni-H-c_192, G=-761.499689 a.u., freq(imag)=i77.38
C       -1.370828    2.590898    0.165368
C       -1.972443    0.142113    0.087453
C       -3.340603    0.009709    0.241718
C       -0.174182    3.230493    0.057988
C        0.240745    0.997684   -0.084382
H        0.068601    4.281676    0.075322
N        0.794567    2.248572   -0.097155
N       -1.093364    1.242473    0.074336
C        2.210351    2.549454   -0.253387
H        2.610325    2.046355   -1.137074
H        2.328528    3.626996   -0.385654
H        2.778519    2.241341    0.629577
C       -2.349887   -2.004963   -0.048312
H       -2.111913   -3.052148   -0.168201
C       -3.578974   -1.391533    0.151669
H       -4.540027   -1.884532    0.223306
H       -2.372087    2.971761    0.287621
H       -4.069925    0.794609    0.395489
N       -1.356639   -1.059073   -0.089194
Ni       0.524342   -1.012901   -0.241493
C        2.617452   -0.953027    0.080614
C        2.352347   -1.796110   -0.975818
H        2.886102    0.072732   -0.138391
H        0.411744   -2.479496   -0.343866
H        2.403771   -2.873058   -0.866642
H        2.348686   -1.425644   -1.998749
C        2.901846   -1.430049    1.481817
H        2.553698   -2.456566    1.631598
H        3.982241   -1.401663    1.685055
H        2.413260   -0.792955    2.228144

32
Ni-H-c_193, G=-837.705477 a.u., freq(imag)=i66.19
C       -1.919097    1.695809    0.050254
C       -1.421696   -0.654503    0.011086
C       -2.752542   -1.037078    0.123505
C       -3.708706    0.027390    0.202105
C       -3.309940    1.351457    0.166026
C       -1.096229    2.808849   -0.029481
C        0.292509    0.979628   -0.137954
H       -4.769738   -0.192996    0.290312
H       -4.042427    2.149059    0.223811
H       -1.324430    3.862642   -0.021269
N        0.214290    2.345427   -0.144005
N       -1.016079    0.640094   -0.021048
C        1.362481    3.237475   -0.230484
H        1.012077    4.255197   -0.413148
H        1.938654    3.223069    0.700085
H        2.007615    2.936957   -1.059532
C       -1.312909   -2.791313   -0.002669
H       -0.849185   -3.767253   -0.045046
C       -2.660145   -2.476754    0.113002
H       -3.473211   -3.187767    0.180339
N       -0.528300   -1.641969   -0.067741
Ni       1.254131   -0.899201   -0.208326
C        3.169896   -0.026989    0.048430
C        3.242649   -1.006952   -0.917381
H        3.016042    0.997155   -0.271875
H        1.680060   -2.304258   -0.216289
H        3.695144   -1.969963   -0.709312
H        3.104338   -0.766600   -1.969195
C        3.613219   -0.219644    1.475418
H        3.694458   -1.280946    1.729652
H        4.595914    0.246962    1.635886
H        2.912714    0.247270    2.177133

29
Ni-H-c_194, G=-744.313087 a.u., freq(imag)=i66.99
C       -0.745593    1.484886   -0.006763
C       -0.911879    2.877579    0.034275
C        0.375596    3.425713   -0.068971
C        1.262027    2.344026   -0.166460
N        0.594138    1.165951   -0.130322
H       -1.846158    3.417850    0.124126
H        0.642299    4.474882   -0.072142
H        2.340619    2.386539   -0.257043
C       -1.660038    0.389431    0.045622
C       -3.060942    0.501363    0.174707
N       -1.077681   -0.849391   -0.039972
C       -3.841048   -0.639231    0.216252
H       -3.505084    1.488745    0.240203
C       -1.851275   -1.953116    0.000973
C       -3.230176   -1.900210    0.128579
H       -4.920175   -0.557646    0.315902
H       -1.325048   -2.896526   -0.073425
H       -3.808061   -2.817278    0.157440
Ni       0.851016   -0.774354   -0.213869
C        2.953863   -0.523957   -0.005121
C        2.719696   -1.472615   -0.972020
H        3.075452    0.505507   -0.321688
H        0.842841   -2.247390   -0.234922
H        2.865883   -2.528971   -0.777097
H        2.622862   -1.189954   -2.017841
C        3.352180   -0.839211    1.411969
H        3.138186   -1.881308    1.669228
H        4.429381   -0.666864    1.547412
H        2.828861   -0.189531    2.121999

29
Ni-H-c_195, G=-764.544980 a.u., freq(imag)=i120.11
C       -0.944713   -2.880604   -0.029674
C       -2.278952   -2.963481    0.196443
C       -2.781751   -1.623468    0.276837
C       -1.722943   -0.782989    0.094839
O       -0.580182   -1.547569   -0.097852
H       -0.144630   -3.589743   -0.165370
H       -2.851492   -3.874637    0.295679
H       -3.808685   -1.334719    0.450908
C       -1.492244    0.645238    0.043138
C       -2.542023    1.565865    0.148325
N       -0.198017    1.040407   -0.128473
C       -2.264608    2.924111    0.064846
H       -3.557482    1.211315    0.286152
C        0.046297    2.361809   -0.220443
C       -0.943426    3.332179   -0.130197
H       -3.065305    3.652702    0.143419
H        1.076910    2.655873   -0.376115
H       -0.679230    4.380440   -0.212335
Ni       1.100980   -0.529803   -0.251947
C        2.887427    0.502279    0.086723
C        3.083477   -0.355557   -0.983634
H        2.602244    1.526287   -0.136437
H        1.831700   -1.785694   -0.346810
H        3.693877   -1.247788   -0.886053
H        2.886352   -0.028715   -2.002932
C        3.389833    0.240819    1.479690
H        3.620617   -0.816035    1.640322
H        4.308428    0.820011    1.647118
H        2.668574    0.565683    2.237735

31
Ni-H-c_196, G=-840.732096 a.u., freq(imag)=i78.97
C       -3.693906   -0.701424    0.167665
C       -2.430412   -1.312531    0.108686
C       -1.211033   -0.630883    0.010039
C       -3.991121    0.664397    0.142545
C       -0.863089    0.702270   -0.055009
C       -3.150795    1.788747    0.053717
C       -1.756798    1.844806   -0.035341
H       -4.545827   -1.372707    0.242192
H       -5.050882    0.897145    0.201219
H       -3.662083    2.749163    0.054313
O       -0.168868   -1.525298   -0.026787
N        0.431339    1.079228   -0.150360
C        0.404295    2.455707   -0.193457
H        1.324342    3.020834   -0.271437
C       -0.728290   -2.804708    0.048907
C       -2.071707   -2.720566    0.131082
H       -2.754772   -3.555711    0.200907
H       -0.018052   -3.615943    0.029703
C       -0.882977    2.962573   -0.128008
H       -1.166223    4.005850   -0.144924
Ni       1.630921   -0.522679   -0.189126
C        3.396069    0.579566    0.024630
C        3.565551   -0.359153   -0.982125
H        3.054428    1.570823   -0.262425
H        2.334569   -1.800887   -0.164113
H        4.192975   -1.231966   -0.834342
H        3.327069   -0.114906   -2.015617
C        3.960158    0.441264    1.410392
H        4.232582   -0.592407    1.641081
H        4.864071    1.060560    1.493941
H        3.257895    0.802570    2.169516

27
Ni-H-c_197, G=-726.032148 a.u., freq(imag)=i78.04
C       -1.937013   -2.215390    0.081433
C       -3.223332   -1.809903    0.199296
C       -3.235165   -0.372262    0.199010
C       -1.940005    0.049159    0.080102
O       -1.125907   -1.087471    0.006943
H       -1.422529   -3.159910    0.035262
H       -4.084026   -2.459829    0.278989
H       -4.101476    0.268286    0.275735
C       -1.181841    1.259513    0.009661
C       -1.550400    2.604848    0.047795
N        0.194417    1.140277   -0.123959
C       -0.353620    3.341981   -0.067144
H       -2.556159    2.993673    0.144889
C        0.680516    2.413744   -0.167826
H       -0.250584    4.419620   -0.075373
H        1.740024    2.614269   -0.266303
Ni       0.798104   -0.709137   -0.192583
C        2.795825   -0.150427   -0.040651
C        2.678112   -1.131679   -1.009875
H        2.753457    0.884139   -0.361262
H        1.053499   -2.163779   -0.172942
H        3.023296   -2.144321   -0.833393
H        2.507564   -0.863271   -2.050312
C        3.311838   -0.399102    1.351157
H        3.253069   -1.457676    1.622701
H        4.363055   -0.085200    1.420353
H        2.750733    0.184777    2.088398

33
Ni-H-s_001, G=-817.196991 a.u., freq(imag)=i57.92
C       -3.552657    0.550912    0.202269
C       -2.718934    1.624136    0.286726
C       -1.459568   -0.258152   -0.076615
N       -2.774187   -0.578216   -0.017081
H       -4.627876    0.501479    0.278782
H       -2.918228    2.671129    0.448635
C        0.073332    3.055065    0.162810
C        1.426228    3.105896    0.033203
H       -0.661897    3.833312    0.288105
H        2.092062    3.954950    0.032400
N       -0.222901    1.707290    0.098374
N       -1.456759    1.090806    0.109752
N        1.883463    1.802359   -0.112478
C        0.865686    0.901814   -0.073235
C       -3.335538   -1.924734   -0.154626
H       -3.817327   -2.220705    0.780819
H       -4.067199   -1.933957   -0.966174
H       -2.522163   -2.611069   -0.382606
C        3.300429    1.473727   -0.288570
H        3.708540    1.031618    0.623701
H        3.418943    0.784731   -1.126005
H        3.845738    2.391699   -0.512011
Ni       0.263994   -1.026057   -0.252930
C        1.684861   -2.525855   -0.970194
C        2.228057   -1.938900    0.139397
H        1.886467   -2.137832   -1.966752
H        1.224075   -3.506045   -0.922928
H       -0.470380   -2.287764   -0.413665
H        2.904726   -1.103030    0.000464
C        2.170083   -2.524817    1.523638
H        1.446250   -3.342197    1.587823
H        3.157354   -2.919422    1.799911
H        1.909902   -1.767525    2.272748

35
Ni-H-s_002, G=-893.399722 a.u., freq(imag)=i48.29
C       -2.854568   -1.821887    0.111679
C       -2.775271   -0.444392    0.133815
C       -0.635311   -1.320052   -0.064583
N       -1.560589   -2.320653   -0.007880
H       -3.711685   -2.474665    0.168715
C       -1.633760    2.148083    0.062475
C       -0.680648    3.139654   -0.025716
H       -0.784389    4.213466   -0.020886
N       -0.863321    1.001028   -0.000628
N       -1.414483   -0.229066    0.027223
N        0.559901    2.520022   -0.137597
C        0.469383    1.152203   -0.122537
C       -1.246481   -3.750754   -0.063259
H       -1.554200   -4.234035    0.867511
H       -1.766504   -4.210133   -0.907492
H       -0.170179   -3.854383   -0.192994
C        1.818342    3.263257   -0.240701
H        2.380445    3.190783    0.693916
H        2.412787    2.864896   -1.064607
H        1.594532    4.311503   -0.442663
C       -3.064624    1.977495    0.179769
H       -3.692624    2.858861    0.236435
C       -3.616299    0.728395    0.216163
H       -4.688818    0.600404    0.302742
Ni       1.216747   -0.812025   -0.218527
C        3.242713   -1.072069   -0.963029
C        3.308497   -0.213214    0.100074
H        3.119278   -0.700407   -1.978232
H        3.526729   -2.114096   -0.864961
H        1.447377   -2.256371   -0.277347
H        3.265900    0.853519   -0.098016
C        3.686718   -0.616880    1.498440
H        3.677105   -1.703344    1.623497
H        4.698145   -0.254257    1.727152
H        3.014492   -0.173374    2.242623

17
Ni-H-s_003, G=-1285.247901 a.u., freq(imag)=i113.02
C       -2.365617    1.163031    0.041111
H       -3.064109    1.991357    0.037705
C       -2.727335   -0.096737    0.237758
H       -3.751698   -0.405137    0.411442
Cl      -1.593207   -1.436896    0.246624
Cl      -0.705850    1.655778   -0.237112
Ni       0.454237   -0.451587   -0.148527
C        2.387200   -0.638750   -0.994938
C        2.361265    0.461060   -0.149911
H        2.137168   -0.540557   -2.049777
H        2.920406   -1.543464   -0.714858
H        1.032977   -1.766989   -0.034046
H        2.116992    1.428443   -0.591521
C        2.948173    0.483451    1.230665
H        3.125989   -0.522267    1.620929
H        3.910428    1.013749    1.195332
H        2.315072    1.035987    1.933729

23
Ni-H-s_004, G=-1438.866744 a.u., freq(imag)=i103.76
C       -2.709406    1.595874   -0.105263
C       -1.614317    0.736734   -0.074398
C       -1.793417   -0.634880    0.087899
C       -3.069810   -1.173954    0.222173
C       -4.169749   -0.315483    0.191285
C       -3.990752    1.059302    0.028741
H       -2.559847    2.662611   -0.232608
H       -3.198215   -2.243813    0.347799
H       -5.167378   -0.729289    0.294739
H       -4.848162    1.723737    0.004560
Cl      -0.408035   -1.747596    0.133613
Cl       0.008254    1.436113   -0.244226
Ni       1.457113   -0.454161   -0.160722
C        3.426287   -0.311017   -0.929959
C        3.189385    0.752379   -0.072533
H        3.205640   -0.233043   -1.992877
H        4.085562   -1.124574   -0.639548
H        2.228271   -1.668398   -0.051456
H        2.810499    1.676785   -0.510633
C        3.709781    0.840180    1.332507
H        4.029763   -0.132689    1.715525
H        4.575518    1.517212    1.347385
H        2.967434    1.268386    2.015035

17
Ni-H-s_005, G=-564.508391 a.u., freq(imag)=i191.86
C       -2.312357    1.058077   -0.241433
H       -2.918398    1.915655   -0.495463
C       -2.689222   -0.099681    0.270172
H       -3.679683   -0.434156    0.542572
F       -1.704755   -1.041562    0.506339
F       -0.966561    1.231262   -0.498550
Ni       0.190718   -0.474821   -0.017893
C        2.132111   -0.854639   -0.738230
C        1.985603    0.471628   -0.339304
H        1.904455   -1.161579   -1.757212
H        2.744213   -1.544113   -0.161909
H        0.825813   -1.698169    0.397202
H        1.644188    1.189715   -1.088816
C        2.554979    1.040884    0.926802
H        2.817365    0.264151    1.650231
H        3.467649    1.602509    0.680922
H        1.869457    1.756072    1.395333

23
Ni-H-s_006, G=-718.134918 a.u., freq(imag)=i171.60
C       -2.442489    1.550198   -0.279294
C       -1.395452    0.660305   -0.152167
C       -1.604000   -0.674063    0.143463
C       -2.867866   -1.194850    0.328747
C       -3.944239   -0.307146    0.203564
C       -3.735007    1.042382   -0.095373
H       -2.255854    2.592914   -0.512223
H       -3.003526   -2.245778    0.560179
H       -4.953300   -0.680289    0.342023
H       -4.582378    1.713157   -0.188381
F       -0.072789    1.059935   -0.314584
F       -0.467355   -1.473190    0.247893
Ni       1.289514   -0.522989   -0.105802
C        3.274919   -0.461719   -0.812972
C        2.911694    0.734668   -0.202227
H        3.109695   -0.620498   -1.876699
H        3.983082   -1.136136   -0.338075
H        2.103517   -1.693845    0.098199
H        2.465057    1.508076   -0.831037
C        3.368170    1.158867    1.163294
H        3.746356    0.319449    1.753237
H        4.178929    1.893033    1.053137
H        2.568973    1.661039    1.720113

25
Ni-H-s_007, G=-554.165851 a.u., freq(imag)=i65.04
N       -0.334590    1.540206   -0.033620
C       -1.600407    1.665603    0.136137
H       -2.093738    2.636810    0.208546
C       -2.391408    0.429284    0.227715
H       -3.469438    0.468439    0.390886
N       -1.754344   -0.678209    0.103512
C        0.484486    2.743238   -0.142622
H        1.227007    2.744847    0.661881
H        1.018680    2.726121   -1.098350
H       -0.114752    3.657495   -0.081295
C       -2.461828   -1.953895    0.182372
H       -2.310057   -2.494886   -0.755983
H       -2.016562   -2.549120    0.984787
H       -3.531481   -1.812941    0.367108
Ni       0.145148   -0.453409   -0.187105
C        2.021982   -0.992926   -1.122415
C        2.276770   -0.142586   -0.074295
H        1.849718   -0.610218   -2.126672
H        2.209620   -2.058738   -1.044703
H        0.253956   -1.898204   -0.297611
H        2.344607    0.921081   -0.288962
C        2.754304   -0.583731    1.281249
H        2.626849   -1.659530    1.429810
H        3.822549   -0.348036    1.382392
H        2.238043   -0.051576    2.089019

31
Ni-H-s_008, G=-782.821649 a.u., freq(imag)=i97.58
C        1.267849    2.185709   -0.191349
C        0.799518    3.495117   -0.121186
C       -0.567842    3.703733    0.032634
C       -1.410583    2.596848    0.101101
C       -0.870092    1.311506    0.021359
N        0.468453    1.109180   -0.116773
H       -0.976213    4.707538    0.093177
H        2.327170    2.000419   -0.314305
H        1.498285    4.321656   -0.187397
H       -2.478722    2.739603    0.208906
C       -1.694002    0.084679    0.059367
C       -3.079494    0.079085    0.231289
N       -1.003769   -1.075005   -0.095880
C       -3.765675   -1.133894    0.238844
H       -3.623482    1.006587    0.360715
C       -1.669911   -2.245661   -0.090895
C       -3.050120   -2.317082    0.073015
H       -4.842763   -1.149741    0.372019
H       -1.071303   -3.136962   -0.222835
H       -3.541819   -3.283506    0.069684
Ni       0.909804   -0.870475   -0.242787
C        2.826179   -1.575668   -0.964694
C        3.013187   -0.692170    0.073338
H        2.788681   -1.228829   -1.995314
H        2.958808   -2.644055   -0.830389
H        0.999294   -2.315359   -0.356977
H        3.198484    0.346744   -0.181185
C        3.327705   -1.099082    1.487566
H        3.087197   -2.150119    1.671339
H        4.399634   -0.956006    1.680461
H        2.789142   -0.482638    2.216373

33
Ni-H-s_009, G=-859.042166 a.u., freq(imag)=i82.78
C       -0.132220    3.470631   -0.143646
C       -1.478063    3.187036   -0.027885
C       -1.896180    1.838296    0.028170
C       -0.891063    0.845015   -0.036000
C        0.793272    2.412757   -0.196604
C       -3.270206    1.436667    0.142705
C       -1.260458   -0.537830    0.004062
C       -2.618974   -0.910809    0.116353
C       -3.617490    0.118336    0.186537
C       -2.909242   -2.294123    0.150663
H       -3.939905   -2.626196    0.237224
C       -1.875891   -3.207376    0.071930
C       -0.551999   -2.748355   -0.042932
H       -4.032338    2.208473    0.193359
H        0.227257    4.492535   -0.193318
H       -2.214960    3.983837    0.018069
H        1.850310    2.633028   -0.286403
H       -4.659477   -0.174479    0.273526
H       -2.064534   -4.274988    0.094643
H        0.276614   -3.441593   -0.111329
N       -0.248366   -1.448159   -0.075556
N        0.441304    1.128864   -0.141337
Ni       1.497989   -0.625249   -0.214193
C        3.529126   -0.658532   -0.949874
C        3.417288    0.270721    0.057808
H        3.365332   -0.380572   -1.988985
H        4.012116   -1.616104   -0.786238
H        2.048135   -1.967955   -0.262708
H        3.227507    1.300324   -0.230860
C        3.866323    0.045158    1.476027
H        4.006286   -1.017473    1.693788
H        4.823952    0.556763    1.643067
H        3.154108    0.460883    2.197946

31
Ni-H-s_010, G=-707.746493 a.u., freq(imag)=i83.75
C        2.885376    1.146978    0.217945
C        1.525031    0.673998    0.039100
C        3.906764    0.258826    0.278282
C        1.287734   -0.808364   -0.062465
C        2.440902   -1.688965    0.006513
C        3.681641   -1.170745    0.174907
H        4.924198    0.614102    0.409350
H        4.538304   -1.834349    0.242344
N        0.039819   -1.158437   -0.203479
N        0.453183    1.408697   -0.066717
H        3.084153    2.207267    0.299844
H        2.307981   -2.761374   -0.047166
C        0.473215    2.868152   -0.006311
H        0.068153    3.256266   -0.945712
H       -0.198651    3.187133    0.795950
H        1.464373    3.289785    0.163017
C       -0.340304   -2.552546   -0.400145
H       -0.829551   -2.928714    0.506131
H       -1.062552   -2.604393   -1.220309
H        0.494657   -3.209521   -0.646798
Ni      -1.188485    0.436334   -0.235106
C       -3.257068    0.223694   -0.888207
C       -3.005717   -0.669644    0.124563
H       -3.101126   -0.049844   -1.930009
H       -3.832797    1.127023   -0.716470
H       -1.885690    1.711761   -0.337593
H       -2.703311   -1.676295   -0.147302
C       -3.408797   -0.455905    1.557911
H       -3.668009    0.587567    1.758255
H       -4.287260   -1.075339    1.784888
H       -2.618975   -0.763113    2.253382

29
Ni-H-s_011, G=-781.525159 a.u., freq(imag)=i57.07
C       -2.585522   -1.114518    0.131185
C       -1.248453   -0.597643    0.029272
C       -3.596658   -0.196974    0.155306
C       -0.980071    0.784592   -0.043428
C       -2.049110    1.753009   -0.021488
C       -3.321547    1.269538    0.078494
C       -1.320214    3.028375   -0.121194
H       -1.745471    4.022143   -0.138287
C        0.001280    2.709295   -0.187815
H       -4.638767   -0.495330    0.229599
H       -4.184299    1.929356    0.105475
H        0.849589    3.374704   -0.268933
N        0.217889    1.285453   -0.135133
C       -1.020993   -2.765728    0.092936
H       -0.459016   -3.688243    0.090670
N       -0.320280   -1.512724    0.003435
C       -2.365496   -2.572070    0.171309
H       -3.121079   -3.341412    0.247759
Ni       1.406187   -0.607577   -0.182317
C        3.416743   -0.484446   -0.951277
C        3.220749    0.539609   -0.056300
H        3.210800   -0.351425   -2.011396
H        3.995044   -1.363340   -0.682952
H        2.015918   -1.916013   -0.196591
H        2.864258    1.491563   -0.443873
C        3.694716    0.530221    1.369598
H        3.999479   -0.468355    1.695111
H        4.558874    1.201636    1.467109
H        2.925622    0.908204    2.053464

31
Ni-H-s_012, G=-820.507182 a.u., freq(imag)=i54.29
C       -3.641859   -0.726466    0.175582
C       -2.386947   -1.342641    0.118870
C       -1.134376   -0.648877    0.005708
C       -3.955083    0.641086    0.138037
C       -0.850002    0.711612   -0.069253
C       -3.131705    1.772698    0.035808
C       -1.736903    1.842545   -0.057960
H       -4.496899   -1.396188    0.260427
H       -5.018794    0.861611    0.198553
H       -3.656038    2.727664    0.029353
C        0.424297    2.462597   -0.226016
H        1.346533    3.026272   -0.307591
C       -0.860172    2.970573   -0.163020
H       -1.146136    4.013798   -0.186949
N        0.446782    1.085191   -0.170638
C       -2.018550   -2.728650    0.152344
H       -2.689967   -3.573149    0.232712
C       -0.640495   -2.776319    0.061356
H        0.004175   -3.645314    0.053331
N       -0.095709   -1.513627   -0.027936
Ni       1.581086   -0.600064   -0.187213
C        3.586369   -0.444187   -0.881315
C        3.325051    0.597117   -0.022661
H        3.424136   -0.342209   -1.951769
H        4.183627   -1.294707   -0.571325
H        2.195968   -1.927780   -0.144625
H        2.977130    1.533259   -0.448631
C        3.767881    0.640608    1.416071
H        4.050410   -0.352144    1.780145
H        4.636937    1.305046    1.524356
H        2.975973    1.034530    2.062682

33
Ni-H-s_013, G=-746.639701 a.u., freq(imag)=i69.49
C        3.846783    0.822881    0.304822
C        2.551709    1.330275    0.309448
C        1.292325    0.720725    0.062607
C        4.304148   -0.466613    0.038855
C        1.071739   -0.744495   -0.044760
C        3.499139   -1.572434   -0.230002
C        2.113218   -1.691524   -0.247673
H        4.617832    1.559050    0.529238
H        5.379618   -0.623996    0.044060
H        4.030699   -2.498952   -0.444488
N       -0.216177   -1.096839    0.016445
N        0.169424    1.436283   -0.028383
C        0.244798    2.893032    0.016356
H        0.507821    3.260948    1.020304
H        0.994228    3.278677   -0.689224
H       -0.725426    3.306966   -0.249273
H        2.497385    2.386530    0.545947
H        1.767929   -2.691463   -0.484187
C       -0.526750   -2.515974    0.100753
H       -0.479349   -3.021974   -0.877443
H        0.157345   -3.041858    0.779700
H       -1.533100   -2.653262    0.498095
Ni      -1.440678    0.443335   -0.121761
C       -3.320327    0.298078   -1.093481
C       -3.225724   -0.691244   -0.138358
H       -2.996851    0.114977   -2.115903
H       -3.942981    1.174098   -0.949495
H       -2.151723    1.720190   -0.025120
H       -2.878549   -1.665292   -0.465269
C       -3.904638   -0.634867    1.205721
H       -4.157235    0.393841    1.481496
H       -4.833363   -1.223543    1.194749
H       -3.266540   -1.051480    1.993969

33
Ni-H-s_014, G=-633.902049 a.u., freq(imag)=i78.98
C       -1.298455    1.779429    0.218062
H       -1.602951    2.819104    0.332933
C       -2.165529    0.780535    0.306065
H       -3.225161    0.944397    0.496831
N        0.108451    1.532377   -0.045995
N       -1.731560   -0.594774    0.145888
C        0.457003    2.173864   -1.350624
H        0.242231    3.250256   -1.324428
H        1.521206    2.036631   -1.552973
H       -0.126048    1.712869   -2.150235
C       -2.478433   -1.209029   -0.997974
H       -2.178295   -2.252707   -1.097189
H       -3.559808   -1.153586   -0.817817
H       -2.238609   -0.673356   -1.918010
C        0.905122    2.164692    1.046004
H        1.969484    2.039781    0.841987
H        0.685281    3.238217    1.113645
H        0.659011    1.689816    1.997688
C       -2.039328   -1.352826    1.400990
H       -3.114703   -1.308398    1.616482
H       -1.736494   -2.392337    1.269829
H       -1.487197   -0.915416    2.234607
Ni       0.230435   -0.542947   -0.183076
C        1.914232   -1.555749   -1.082479
C        2.360539   -0.575063   -0.221247
H        1.732762   -1.341971   -2.133597
H        1.997957   -2.607181   -0.826235
H        0.134545   -1.994531   -0.317115
H        2.587101    0.402192   -0.640900
C        2.914582   -0.873708    1.147542
H        2.611391   -1.864930    1.497901
H        4.012241   -0.850110    1.112558
H        2.607246   -0.132322    1.892882

39
Ni-H-s_015, G=-787.508632 a.u., freq(imag)=i94.33
C        2.909882    1.014765    0.212832
C        1.593786    0.556838    0.075588
C        1.340562   -0.811302   -0.026884
C        2.409147   -1.716450    0.000409
C        3.716842   -1.258643    0.135879
C        3.968000    0.110813    0.244216
H        3.114471    2.077094    0.295943
H        2.227005   -2.782724   -0.084712
H        4.536618   -1.969645    0.156626
H        4.984648    0.475265    0.351702
C       -0.384608   -2.219627    0.932154
H       -1.414996   -2.558404    0.822807
H        0.269467   -3.098058    0.915989
H       -0.270102   -1.711397    1.891753
C        0.384983    2.272174    1.312483
H       -0.474950    2.941129    1.268784
H        0.266705    1.582689    2.150528
H        1.296500    2.861580    1.461400
N       -0.051294   -1.270882   -0.171390
N        0.459247    1.491460    0.034512
C        0.608564    2.434360   -1.121412
H       -0.246996    3.109769   -1.139159
H        1.530758    3.018690   -1.030878
H        0.638497    1.863214   -2.051146
C       -0.212577   -1.951073   -1.493020
H        0.432883   -2.833684   -1.567622
H       -1.249139   -2.270226   -1.617823
H        0.048552   -1.254624   -2.292519
Ni      -1.214779    0.441735   -0.162672
C       -3.247719    0.489701   -0.904789
C       -3.085018   -0.581329   -0.050487
H       -3.063016    0.390153   -1.972364
H       -3.824581    1.360725   -0.610331
H       -1.891293    1.735881   -0.210999
H       -2.840296   -1.545017   -0.489413
C       -3.607977   -0.589851    1.362547
H       -3.796238    0.424036    1.728527
H       -4.556131   -1.143147    1.401372
H       -2.923434   -1.088189    2.057410

17
Ni-H-s_016, G=-515.306126 a.u., freq(imag)=i74.58
C       -2.608627   -0.182735    0.336812
H       -3.649937   -0.407471    0.593578
C       -2.171507    1.145505   -0.266654
H       -2.879981    1.953323   -0.486169
O       -1.712408   -1.003149    0.518891
O       -0.972206    1.251315   -0.495101
Ni       0.091244   -0.464915   -0.019471
C        2.009208   -0.742256   -0.902382
C        1.957404    0.505282   -0.312170
H        1.704487   -0.885912   -1.937822
H        2.579107   -1.551726   -0.455377
H        0.657136   -1.733912    0.366505
H        1.597429    1.341302   -0.913123
C        2.584618    0.847710    1.006630
H        2.864540   -0.041545    1.577586
H        3.493276    1.437331    0.819102
H        1.929456    1.479862    1.617189

23
Ni-H-s_017, G=-668.913280 a.u., freq(imag)=i66.08
C       -2.394142    1.616853   -0.256205
C       -1.260567    0.731053   -0.154655
C       -1.497969   -0.754698    0.145721
C       -2.842246   -1.238864    0.328030
C       -3.853329   -0.337935    0.220362
C       -3.629638    1.083538   -0.070393
H       -2.227365    2.666799   -0.471473
H       -3.001664   -2.290520    0.540806
H       -4.881233   -0.663447    0.350522
H       -4.506460    1.721129   -0.136123
O       -0.068163    1.055352   -0.288765
O       -0.468568   -1.454265    0.209449
Ni       1.194917   -0.531125   -0.122627
C        3.149430   -0.306569   -0.954443
C        2.873924    0.773203   -0.142417
H        2.889680   -0.294124   -2.011515
H        3.837888   -1.085474   -0.640699
H        1.947172   -1.758662    0.015034
H        2.384269    1.638991   -0.587742
C        3.408430    0.946834    1.249435
H        3.829775    0.020920    1.650202
H        4.201919    1.707016    1.231203
H        2.638820    1.319692    1.935245

25
Ni-H-s_018, G=-707.862122 a.u., freq(imag)=i49.01
C       -3.730576   -0.880800    0.274723
C       -2.450207   -1.424673    0.293529
C       -1.194767   -0.810498    0.101359
C       -4.140941    0.436997    0.061524
C       -0.952421    0.619870   -0.174942
C       -3.324353    1.541631   -0.188773
C       -1.938871    1.622828   -0.289883
H       -4.531010   -1.596497    0.454615
H       -5.211409    0.622878    0.094676
H       -3.846399    2.487107   -0.326515
H       -2.371598   -2.492584    0.482828
H       -1.518566    2.605032   -0.493305
O       -0.131669   -1.539028    0.166825
O        0.288186    0.933816   -0.316585
Ni       1.462480   -0.590322   -0.110061
C        3.517930   -0.406214   -0.661198
C        3.030302    0.800030   -0.212171
H        3.477301   -0.673143   -1.713884
H        4.178117   -1.008879   -0.045579
H        2.219432   -1.835123    0.084061
H        2.580133    1.480044   -0.931612
C        3.300784    1.367579    1.155811
H        3.668754    0.602960    1.847573
H        4.057866    2.161882    1.090792
H        2.394511    1.816550    1.576277

25
Ni-H-s_019, G=-595.058559 a.u., freq(imag)=i130.71
C       -2.317736    0.328658    0.551204
H       -3.326065    0.203872    0.926760
C       -1.677874    1.489242    0.458833
H       -2.096037    2.447173    0.743771
O       -1.621879   -0.826995    0.230201
C        0.016116    2.662325   -0.729256
H       -0.208118    3.552888   -0.136132
H        1.087500    2.606200   -0.910365
H       -0.532228    2.680317   -1.674700
C       -2.429752   -1.969051   -0.174543
H       -3.203459   -2.132642    0.579621
H       -2.873876   -1.775454   -1.153955
H       -1.754798   -2.820662   -0.214468
O       -0.353370    1.482488    0.034279
Ni       0.269979   -0.470550   -0.169240
C        2.172617   -1.066871   -0.950537
C        2.300492   -0.015818   -0.058061
H        2.035900   -0.886565   -2.014507
H        2.487828   -2.070645   -0.679851
H        0.529940   -1.889207   -0.301932
H        2.302125    0.993085   -0.466673
C        2.776543   -0.163511    1.360304
H        2.704095   -1.196614    1.712083
H        3.829574    0.144300    1.421838
H        2.217755    0.485581    2.043727

27
Ni-H-s_020, G=-746.268537 a.u., freq(imag)=i96.71
C       -1.947668   -0.104493    0.076892
C       -3.196083   -0.635800    0.195068
C       -3.048932   -2.063745    0.209051
C       -1.729661   -2.342781    0.100037
O       -1.020504   -1.146173    0.016419
H       -4.120798   -0.081021    0.265393
H       -3.844811   -2.790262    0.291940
H       -1.132419   -3.238703    0.065159
C       -1.365429    1.203757    0.006128
C       -1.823136    2.486704    0.026611
O        0.026709    1.214202   -0.111305
C       -0.677893    3.342201   -0.081381
H       -2.855944    2.793709    0.109306
C        0.415406    2.548548   -0.161808
H       -0.679918    4.422926   -0.095832
H        1.472901    2.732578   -0.249554
Ni       0.879047   -0.680064   -0.189505
C        2.816261   -1.088106   -0.966284
C        2.860296   -0.030266   -0.074538
H        2.641177   -0.921052   -2.027176
H        3.216597   -2.062277   -0.700323
H        1.253157   -2.073006   -0.182260
H        2.751684    0.971199   -0.489745
C        3.374136   -0.124782    1.334605
H        3.413250   -1.158741    1.688415
H        4.391489    0.288514    1.374239
H        2.766885    0.466284    2.029375

29
Ni-H-s_021, G=-822.474394 a.u., freq(imag)=i157.28
C       -1.045157   -2.768591    0.111197
C       -2.372175   -2.519774    0.189930
C       -2.570398   -1.078458    0.133483
C       -1.282935   -0.577224    0.020275
C       -3.639451   -0.146289    0.162559
C       -1.024699    0.759047   -0.060953
C       -2.048496    1.696572   -0.034463
C       -3.381066    1.222821    0.079591
C       -1.345768    2.964869   -0.142374
H       -1.780013    3.955247   -0.159768
C       -0.020718    2.699700   -0.220673
H       -4.663783   -0.492664    0.249807
H       -0.437943   -3.659025    0.113190
H       -3.135339   -3.280974    0.279226
H       -4.208459    1.924114    0.103117
H        0.858950    3.316654   -0.310988
O       -0.321884   -1.554867    0.002674
O        0.223131    1.309305   -0.172493
Ni       1.459987   -0.603197   -0.178248
C        3.490717   -0.619227   -0.826744
C        3.205401    0.515380   -0.082243
H        3.363807   -0.628616   -1.907031
H        4.104379   -1.416065   -0.414164
H        2.157046   -1.864617   -0.162072
H        2.865400    1.397122   -0.626379
C        3.625645    0.721244    1.345364
H        3.908624   -0.216716    1.831346
H        4.494441    1.393888    1.369775
H        2.837886    1.205241    1.933751

31
Ni-H-s_022, G=-748.672841 a.u., freq(imag)=i144.63
C        2.327909   -1.669184    0.094570
C        1.302774   -0.755394   -0.112359
C        1.540829    0.619462    0.003295
C        2.806606    1.090893    0.328524
C        3.841142    0.170055    0.532535
C        3.605267   -1.196539    0.416628
H        2.146387   -2.734764    0.014240
H        3.000984    2.152133    0.424632
H        4.830809    0.535069    0.786081
H        4.408611   -1.907051    0.579878
O       -0.012765   -1.107975   -0.431389
O        0.427397    1.430372   -0.226453
C        0.620291    2.868133   -0.250346
H       -0.335561    3.292726   -0.545395
H        0.904151    3.219043    0.744994
H        1.389406    3.113792   -0.986181
C       -0.204568   -2.377798   -1.100408
H       -1.186329   -2.341052   -1.569663
H        0.563736   -2.502807   -1.866786
H       -0.162675   -3.194791   -0.375620
Ni      -1.280977    0.463054   -0.200983
C       -3.402689    0.395133   -0.450687
C       -2.942351   -0.691233    0.276935
H       -3.490249    0.348515   -1.533964
H       -3.960422    1.193286    0.031209
H       -2.037096    1.692422   -0.066623
H       -2.717930   -1.605874   -0.268847
C       -3.071010   -0.819478    1.769892
H       -3.254303    0.146112    2.249987
H       -3.915374   -1.482100    2.005178
H       -2.179050   -1.273640    2.215664

27
Ni-H-s_023, G=-1203.498607 a.u., freq(imag)=i36.36
C       -3.199729    1.477396    0.179914
C       -1.784123    1.146839    0.054466
C       -2.193682   -0.310153    0.112090
C       -3.572257    0.147449    0.233236
H       -4.521633   -0.366244    0.326542
H       -3.745449    2.412894    0.214573
P       -1.016507   -1.495696    0.011899
P       -0.167674    1.556376   -0.108781
C       -1.633597   -3.222608    0.085728
H       -1.359436   -3.748053   -0.834097
H       -1.172348   -3.739650    0.932555
H       -2.720298   -3.232783    0.201057
C        0.091658    3.383674   -0.162806
H        0.751135    3.690877    0.655026
H        0.560847    3.664014   -1.111221
H       -0.861445    3.910055   -0.067520
Ni       0.955314   -0.529368   -0.210357
C        2.955087   -0.569512   -1.039678
C        2.994090    0.309308    0.013517
H        2.739134   -0.224539   -2.048960
H        3.356486   -1.573784   -0.947304
H        1.353158   -1.937836   -0.220702
H        2.830795    1.365167   -0.195701
C        3.492307   -0.029464    1.389442
H        3.599824   -1.108533    1.530409
H        4.474462    0.437868    1.544272
H        2.830177    0.365069    2.168834

33
Ni-H-s_024, G=-1207.179117 a.u., freq(imag)=i55.12
C       -2.270124    1.094330    0.272044
H       -3.065985    1.825860    0.415909
C       -2.534453   -0.218483    0.238300
H       -3.550833   -0.597344    0.353649
P       -0.540352    1.666996    0.065441
P       -1.157276   -1.406384   -0.008972
C       -1.629154   -2.383849   -1.493406
H       -0.903320   -3.189451   -1.636100
H       -2.628379   -2.814879   -1.372220
H       -1.619026   -1.744988   -2.380701
C       -1.290933   -2.584780    1.396456
H       -2.298701   -3.009557    1.451655
H       -0.566692   -3.392122    1.255411
H       -1.065177   -2.073782    2.336420
C       -0.626048    2.856097   -1.344639
H       -1.368989    3.638265   -1.157611
H        0.350953    3.329848   -1.484653
H       -0.887174    2.325946   -2.264835
C       -0.244512    2.756768    1.526814
H        0.742412    3.223047    1.440092
H       -0.998917    3.547767    1.591009
H       -0.267844    2.164692    2.446077
Ni       0.688666   -0.265542   -0.161489
C        2.568862    0.678577   -0.737659
C        2.931322   -0.067959    0.348675
H        2.343983    1.735098   -0.636757
H        2.742508    0.309486   -1.747386
H        1.117963   -1.682095   -0.305367
H        2.840065    0.394829    1.333762
C        3.687399   -1.364794    0.310063
H        3.670771   -1.821247   -0.682766
H        4.732928   -1.155689    0.577543
H        3.307100   -2.083137    1.041635

39
Ni-H-s_025, G=-1360.790543 a.u., freq(imag)=i53.62
C       -3.021722    1.336075   -0.118395
C       -1.784782    0.679182   -0.039199
C       -1.737389   -0.728545   -0.070718
C       -2.930552   -1.457286   -0.182329
C       -4.155375   -0.795947   -0.261810
C       -4.201141    0.600837   -0.229278
H       -3.072974    2.421401   -0.094366
H       -2.910832   -2.543542   -0.207885
H       -5.074108   -1.368096   -0.348749
H       -5.155189    1.115611   -0.290613
C        0.001675   -2.678458   -1.397283
H        0.936450   -3.247204   -1.355089
H       -0.834514   -3.384892   -1.403793
H       -0.012719   -2.103643   -2.327697
C       -0.175845    2.788497   -1.292360
H        0.703167    3.432447   -1.200243
H       -0.114752    2.246850   -2.240352
H       -1.078780    3.407249   -1.293996
C       -0.353158    2.637780    1.616459
H        0.527015    3.281182    1.701109
H       -1.253381    3.258779    1.569683
H       -0.406422    2.001072    2.503874
C       -0.216522   -2.673426    1.495071
H       -1.053662   -3.369372    1.380928
H        0.707466   -3.252440    1.592052
H       -0.358754   -2.094182    2.411821
P       -0.087494   -1.533034    0.048410
P       -0.194125    1.596136    0.108454
Ni       1.442008    0.168411    0.149892
C        3.177247   -1.075559    0.603249
C        3.568340   -0.418423   -0.529613
H        2.770277   -2.079869    0.551971
H        3.492317   -0.724973    1.584912
H        2.116019    1.492751    0.236206
H        3.320064   -0.874576   -1.490419
C        4.531128    0.732431   -0.589559
H        4.674947    1.199166    0.388072
H        5.500650    0.346814   -0.935670
H        4.214347    1.494483   -1.307078

17
Ni-H-s_026, G=-1161.251530 a.u., freq(imag)=i18.23
C       -2.339215    1.119697    0.097124
C       -2.667709   -0.289704    0.133989
S       -0.795073    1.692135    0.064343
S       -1.537841   -1.494925    0.122249
H       -3.163948    1.832552    0.097357
H       -3.719696   -0.573816    0.172510
Ni       0.369736   -0.380883   -0.140490
C        2.178295    0.021482   -1.258502
C        2.403761    0.547215   -0.010101
H        1.757970    0.636017   -2.053680
H        2.609257   -0.930253   -1.554897
H        0.918712   -1.716488   -0.348921
H        2.141500    1.591459    0.164063
C        3.150560   -0.139744    1.090657
H        3.365543   -1.185620    0.857671
H        4.102220    0.386402    1.252292
H        2.608304   -0.084570    2.042850

23
Ni-H-s_027, G=-1314.852720 a.u., freq(imag)=i74.85
C        1.700378    0.740314   -0.033361
C        1.664156   -0.745153    0.020534
C        2.896587   -1.450434    0.212605
C        4.070978   -0.762387    0.326789
C        4.104007    0.678015    0.266742
C        2.961006    1.406462    0.095329
H        2.870773   -2.533766    0.258333
H        5.002853   -1.301719    0.466260
H        5.059240    1.184740    0.363666
H        2.984251    2.490361    0.055031
S        0.299117    1.649149   -0.247348
S        0.222033   -1.581972   -0.160124
Ni      -1.337608    0.170250   -0.253077
C       -3.017074   -1.127540   -0.429555
C       -3.441141   -0.413413    0.664522
H       -2.546381   -2.098148   -0.302478
H       -3.398181   -0.889477   -1.423001
H       -2.159116    1.377971   -0.247529
H       -3.118834   -0.760295    1.648531
C       -4.483234    0.662589    0.664980
H       -4.700542    1.035181   -0.338890
H       -5.402785    0.224123    1.079038
H       -4.210637    1.498459    1.315220

25
Ni-H-s_028, G=-1353.803013 a.u., freq(imag)=i48.27
C       -4.024753   -0.895954    0.240258
C       -2.716629   -1.376243    0.214349
C       -1.473678   -0.726662    0.062841
C       -4.483276    0.415227    0.123790
C       -1.282048    0.707980   -0.109149
C       -3.700643    1.556412   -0.046871
C       -2.315020    1.669787   -0.143250
H       -4.789719   -1.658532    0.371171
H       -5.559376    0.563211    0.172934
H       -4.241519    2.498101   -0.114888
H       -2.629339   -2.454403    0.329694
H       -1.952869    2.686795   -0.272941
S       -0.095933   -1.781439    0.091161
S        0.320169    1.329405   -0.290458
Ni       1.649598   -0.494790   -0.157374
C        3.653824   -0.238335   -0.852377
C        3.338428    0.840821   -0.058745
H        3.486826   -0.210392   -1.926387
H        4.293640   -1.035207   -0.489269
H        2.354190   -1.785659   -0.006210
H        2.955728    1.738359   -0.539947
C        3.774861    0.986926    1.375024
H        4.072075    0.024381    1.803023
H        4.632775    1.671355    1.440554
H        2.974669    1.408907    1.992279

25
Ni-H-s_029, G=-1241.042718 a.u., freq(imag)=i48.67
C        1.804411    1.618638   -0.500311
C        2.464294    0.459647   -0.548524
S        0.026814    1.698875   -0.381063
S        1.620655   -1.114108   -0.515034
C       -0.177454    2.685256    1.157998
H        0.284134    3.664386    1.012441
H       -1.250841    2.820725    1.309070
H        0.265756    2.172269    2.012467
C        2.457773   -1.953511    0.890477
H        2.313863   -1.399884    1.818485
H        2.007228   -2.945187    0.964042
H        3.519336   -2.049650    0.652166
H        2.317665    2.570429   -0.614684
H        3.539419    0.419298   -0.708829
Ni      -0.451420   -0.545895    0.087643
C       -2.280800   -0.931592    1.163701
C       -2.600382   -0.140802    0.084529
H       -2.044746   -0.490960    2.130380
H       -2.499535   -1.994600    1.162976
H       -0.572756   -1.982103    0.322412
H       -2.639913    0.937423    0.233316
C       -3.163716   -0.651463   -1.210164
H       -3.053137   -1.735043   -1.306199
H       -4.234432   -0.408968   -1.255873
H       -2.696556   -0.166380   -2.074867

31
Ni-H-s_030, G=-1394.654910 a.u., freq(imag)=i38.46
C        1.573875   -0.801044   -0.208146
C        1.796636    0.582032   -0.134324
C        3.104447    1.079095   -0.095770
C        4.183724    0.195980   -0.094084
C        3.963326   -1.181363   -0.167062
C        2.663114   -1.680027   -0.240619
H        3.277972    2.151009   -0.076109
H        5.195956    0.586080   -0.057492
H        4.803387   -1.868361   -0.188379
H        2.493940   -2.748748   -0.332079
S       -0.091701   -1.471673   -0.333128
S        0.426176    1.751848   -0.199289
C       -0.308394   -2.218508    1.334788
H       -0.231414   -1.462140    2.117376
H       -1.296322   -2.683874    1.351982
H        0.450515   -2.990250    1.475569
C        0.399763    2.420574    1.516404
H        1.344097    2.935809    1.701423
H       -0.423747    3.136522    1.555903
H        0.247030    1.625593    2.247007
Ni      -1.390048    0.465585   -0.352902
C       -3.341356    0.301308   -1.241600
C       -3.230064   -0.695700   -0.299398
H       -3.039947    0.133253   -2.273807
H       -3.944799    1.184254   -1.056597
H       -2.060449    1.763971   -0.327335
H       -2.884527   -1.672903   -0.634722
C       -3.852057   -0.625857    1.068177
H       -4.141903    0.395677    1.330386
H       -4.753836   -1.252728    1.089513
H       -3.184303   -1.011277    1.847070

17
Ni-H-t_031, G=-924.881825 a.u., freq(imag)=i132.58
C       -2.639222    0.435913    0.109611
H       -3.710880    0.403124    0.257824
C       -1.965121    1.522027   -0.228431
H       -2.353079    2.516187   -0.405386
F       -0.596984    1.456083   -0.391699
Cl      -1.813783   -1.094910    0.355524
Ni       0.342072   -0.409235   -0.110027
C        2.305913   -0.816102   -0.825178
C        2.224711    0.446738   -0.255609
H        2.098918   -0.969126   -1.882329
H        2.836563   -1.620788   -0.322381
H        0.860299   -1.734194    0.119999
H        1.955419    1.278906   -0.910029
C        2.767972    0.802973    1.097391
H        2.957998   -0.080179    1.713478
H        3.718036    1.340305    0.966476
H        2.100355    1.483787    1.637774

17
Ni-H-t_032, G=-863.143209 a.u., freq(imag)=i70.55
C       -2.475545    0.651239    0.072780
H       -3.546132    0.826407    0.149518
C       -1.674198    1.703509   -0.037533
H       -1.872149    2.763904   -0.075521
F       -0.290174    1.453807   -0.137155
S       -1.931417   -1.022814    0.098804
Ni       0.210657   -0.564206   -0.070563
C        2.285851   -1.168008    0.172244
C        2.275981    0.069855   -0.412466
H        2.390996   -2.069905   -0.420348
H        2.407517   -1.282975    1.247264
H        0.264010   -2.007587   -0.068249
H        2.309130    0.124594   -1.501376
C        2.547016    1.353899    0.329593
H        2.390107    1.238892    1.407131
H        3.594477    1.645504    0.171226
H        1.923262    2.176745   -0.028081

21
Ni-H-t_033, G=-902.784924 a.u., freq(imag)=i35.60
C       -2.264082    1.034099   -0.054447
H       -3.325615    1.249343    0.020601
C       -1.374032    2.013416    0.000344
H       -1.531986    3.077094    0.121481
F       -0.025823    1.718820   -0.109557
S       -1.769826   -0.647981   -0.393630
C       -2.277468   -1.515164    1.150599
H       -1.978789   -2.557825    1.022618
H       -1.788685   -1.081570    2.023033
H       -3.364224   -1.454566    1.237571
Ni       0.445712   -0.323762   -0.311579
C        2.477432   -0.965952   -0.779173
C        2.486347    0.224970   -0.091481
H        2.438657   -0.988675   -1.865576
H        2.732371   -1.900260   -0.286174
H        0.592611   -1.755581   -0.402920
H        2.449159    1.147256   -0.675042
C        2.805869    0.368719    1.369978
H        2.773233   -0.589644    1.896112
H        3.818368    0.781718    1.476327
H        2.130178    1.075832    1.865362

21
Ni-H-t_034, G=-534.745564 a.u., freq(imag)=i54.94
C       -2.333554    0.674090    0.140241
H       -3.409973    0.757471    0.293382
C       -1.479318    1.863696   -0.098654
H       -1.911538    2.870610   -0.141933
N       -1.703808   -0.448090    0.148150
O       -0.268996    1.690413   -0.249798
C       -2.422538   -1.699208    0.371830
H       -2.263897   -2.345170   -0.497150
H       -1.977447   -2.198671    1.237897
H       -3.491520   -1.533874    0.533924
Ni       0.196742   -0.293988   -0.169389
C        2.122687   -0.840683   -0.987370
C        2.282588    0.253206   -0.171976
H        1.906295   -0.723375   -2.047605
H        2.427917   -1.832087   -0.666526
H        0.364006   -1.729671   -0.100247
H        2.177889    1.243234   -0.614827
C        2.807186    0.201518    1.233497
H        2.831604   -0.817224    1.630097
H        3.831402    0.599458    1.243868
H        2.222799    0.838558    1.907940

25
Ni-H-t_035, G=-840.759048 a.u., freq(imag)=i57.74
C       -2.277660    1.095833    0.202934
H       -3.284784    1.479804    0.335950
C       -1.156874    2.024848    0.116092
H       -1.367111    3.095958    0.169770
N        0.060159    1.609517   -0.026583
C       -3.195532   -1.708652    0.156960
H       -3.236405   -2.279572   -0.776833
H       -3.010633   -2.410602    0.976957
H       -4.146558   -1.194693    0.317819
C        1.113477    2.618458   -0.123239
H        1.823209    2.488279    0.700385
H        1.655149    2.492293   -1.066827
H        0.710336    3.635952   -0.082649
P       -1.822135   -0.508048    0.069327
Ni       0.325061   -0.430427   -0.205416
C        2.175652   -1.207631   -1.113968
C        2.528981   -0.425817   -0.045885
H        2.075418   -0.781523   -2.110677
H        2.190314   -2.291094   -1.052603
H        0.207144   -1.881425   -0.339790
H        2.740186    0.623820   -0.231935
C        2.887548   -0.952643    1.314904
H        2.614960   -2.005211    1.432000
H        3.971989   -0.860562    1.464907
H        2.412427   -0.371763    2.114571

21
Ni-H-t_036, G=-857.709086 a.u., freq(imag)=i52.75
C       -2.067358    1.461756    0.126056
H       -2.852186    2.214864    0.187871
C       -2.452768    0.057529    0.204055
H       -3.503561   -0.200345    0.347095
N       -1.549932   -0.860532    0.103767
C       -1.955109   -2.263748    0.195100
H       -1.684015   -2.765035   -0.739024
H       -1.383340   -2.736337    0.999678
H       -3.028061   -2.366977    0.382056
S       -0.500795    1.911776   -0.047894
Ni       0.292560   -0.345250   -0.191351
C        2.207024   -0.454078   -1.175136
C        2.385350    0.318312   -0.053218
H        1.946758   -0.000131   -2.130158
H        2.545187   -1.484912   -1.208475
H        0.632782   -1.755188   -0.307176
H        2.284000    1.398297   -0.153031
C        2.946886   -0.177004    1.246661
H        2.997669   -1.268339    1.285571
H        3.963335    0.222490    1.368559
H        2.367834    0.187351    2.103695

21
Ni-H-t_037, G=-919.919357 a.u., freq(imag)=i289.28
C        2.025541   -1.573337    0.020056
H        2.607881   -2.474310    0.110724
C        2.382728   -0.279419    0.196153
H        3.446325   -0.090885    0.369004
N        1.546128    0.781026    0.196390
C        2.141860    2.106402    0.273221
H        2.172129    2.609350   -0.705735
H        1.571257    2.747435    0.954693
H        3.173824    2.055398    0.650306
Cl       0.278324   -1.841161   -0.250346
Ni      -0.276587    0.424966   -0.132228
C       -2.154181    1.321799   -0.591969
C       -2.288428   -0.028980   -0.284087
H       -2.094721    1.650476   -1.625975
H       -2.490153    2.078723    0.113298
H       -0.524768    1.866640   -0.189375
H       -2.312751   -0.734737   -1.113905
C       -2.838377   -0.518503    1.035022
H       -2.700272    0.225768    1.826738
H       -3.915943   -0.719745    0.947945
H       -2.357639   -1.448365    1.355444

21
Ni-H-t_038, G=-559.546087 a.u., freq(imag)=i68.11
C       -1.272111    1.999980    0.035583
H       -1.396537    3.064946   -0.056830
C       -2.130650    0.964949    0.044345
H       -3.197034    1.179228    0.139244
N       -1.728614   -0.328042   -0.084646
C       -2.711037   -1.368291    0.164618
H       -2.489980   -2.248570   -0.446480
H       -2.738414   -1.692609    1.217566
H       -3.720377   -1.018946   -0.100731
F        0.089134    1.596940   -0.102842
Ni       0.127035   -0.484573   -0.080948
C        2.038154   -1.485443    0.156408
C        2.275271   -0.261993   -0.408786
H        1.956321   -2.380374   -0.450238
H        2.152716   -1.642808    1.226565
H       -0.086553   -1.907891    0.063053
H        2.310959   -0.194363   -1.496902
C        2.809378    0.925442    0.351079
H        2.635170    0.826647    1.427519
H        3.894252    0.994176    0.190010
H        2.366552    1.864566    0.012382

29
Ni-H-t_039, G=-594.220227 a.u., freq(imag)=i71.57
C       -1.086874    1.916888    0.124991
H       -1.296154    2.988236    0.202516
C       -2.107357    1.034124    0.241797
H       -3.148538    1.279118    0.423744
N        0.190691    1.517108   -0.084456
N       -1.747954   -0.377004    0.116460
C        1.196943    2.548169   -0.210963
H        1.705431    2.524646   -1.189515
H        0.753623    3.550091   -0.112955
H        1.981231    2.473360    0.560407
C       -2.435166   -0.979833   -1.056560
H       -2.168703   -2.036351   -1.146451
H       -3.525312   -0.885409   -0.942611
H       -2.127379   -0.446300   -1.957524
C       -2.130743   -1.115679    1.348983
H       -3.210123   -1.004898    1.530309
H       -1.886875   -2.175724    1.246575
H       -1.585450   -0.695288    2.195736
Ni       0.233839   -0.423139   -0.170737
C        1.924990   -1.373554   -1.054287
C        2.353298   -0.407983   -0.170128
H        1.766516   -1.134314   -2.103553
H        1.986957   -2.429152   -0.815721
H        0.072842   -1.899667   -0.146852
H        2.569738    0.579284   -0.559841
C        2.861208   -0.704313    1.216651
H        2.538405   -1.692150    1.560947
H        3.960407   -0.679980    1.233746
H        2.508953    0.044745    1.934748

25
Ni-H-t_040, G=-574.797325 a.u., freq(imag)=i73.56
C        1.138553    1.747415   -0.742051
H        1.262526    2.745506   -1.140388
C        2.072805    0.791505   -0.555943
H        3.082558    0.945589   -0.943084
N        1.794593   -0.366563    0.109481
C        2.831268   -1.382574    0.155535
H        2.725405   -1.987037    1.061477
H        2.805074   -2.070602   -0.706281
H        3.829137   -0.918773    0.179206
O       -0.144261    1.445182   -0.196650
C       -0.407529    2.271590    0.955855
H       -0.462185    3.320580    0.641222
H       -1.367258    1.970102    1.379669
H        0.387196    2.150461    1.698920
Ni      -0.051619   -0.629747    0.179308
C       -1.721439   -1.820510   -0.357666
C       -2.251193   -0.711066    0.256052
H       -1.611486   -2.762627    0.165706
H       -1.651441   -1.873970   -1.443308
H        0.283592   -1.976830    0.579059
H       -2.478468   -0.769471    1.321184
C       -2.907880    0.404454   -0.518375
H       -2.511735    0.474665   -1.535571
H       -3.986442    0.202285   -0.587009
H       -2.796726    1.382626   -0.045048

29
Ni-H-t_041, G=-880.860738 a.u., freq(imag)=i47.85
C       -2.288756    0.824868   -0.303101
H       -3.222817    1.372893   -0.470530
C       -2.325476   -0.553702   -0.289747
H       -3.245107   -1.101412   -0.464430
N       -1.187072    1.575899   -0.132250
C       -1.335114    3.024515   -0.165101
H       -0.689644    3.471094   -0.931286
H       -2.374009    3.307571   -0.390291
H       -1.061299    3.476930    0.796777
C       -0.401810   -2.541051   -1.313420
H        0.550938   -3.051542   -1.130746
H       -1.198110   -3.293726   -1.341327
H       -0.354778   -2.046904   -2.288068
C       -0.798784   -2.332568    1.520208
H       -1.554162   -3.121106    1.425669
H        0.174599   -2.802360    1.705812
H       -1.054070   -1.705083    2.379019
P       -0.742837   -1.270966   -0.003392
Ni       0.468949    0.711980    0.202826
C        2.323653    0.434262    1.191364
C        2.326986   -0.358341    0.065680
H        2.010455    0.034296    2.153450
H        2.861085    1.374641    1.220918
H        1.033325    2.075893    0.344985
H        2.066400   -1.407921    0.172545
C        2.983086    0.027847   -1.233582
H        3.171155    1.104651   -1.279638
H        3.943195   -0.496258   -1.345869
H        2.361625   -0.248897   -2.093286

25
Ni-H-t_042, G=-897.805078 a.u., freq(imag)=i37.95
C        1.998604    1.225443   -0.677035
H        2.661415    1.969720   -1.097775
C        2.347989   -0.084543   -0.471327
H        3.386800   -0.376004   -0.659781
N        1.506964   -1.052822   -0.075206
C        2.048474   -2.382913    0.159296
H        1.983675   -2.665178    1.219033
H        1.498478   -3.138659   -0.414707
H        3.105975   -2.434781   -0.137609
S        0.315386    1.626382   -0.401986
C        0.298329    2.359338    1.299471
H        0.812088    3.323146    1.269830
H       -0.741584    2.516806    1.603904
H        0.800392    1.689085    1.999948
Ni      -0.300152   -0.571759    0.176537
C       -2.252672   -0.917632    0.986772
C       -2.336947    0.067786    0.028769
H       -2.124063   -0.672391    2.037934
H       -2.586603   -1.928719    0.778166
H       -0.501306   -1.955767    0.609886
H       -2.304498    1.105174    0.353957
C       -2.822014   -0.168429   -1.378716
H       -2.767308   -1.227906   -1.648781
H       -3.868605    0.153631   -1.476821
H       -2.236089    0.404431   -2.105371

25
Ni-H-t_043, G=-959.580169 a.u., freq(imag)=i51.96
C       -1.707837    1.826738    0.045018
H       -2.222679    2.778230    0.076545
C       -2.273469    0.637608    0.190716
H       -3.348141    0.574988    0.359445
N       -1.558822   -0.626464    0.142500
C       -2.146965   -1.446138   -0.973270
H       -1.665361   -2.424187   -0.983475
H       -3.226087   -1.570656   -0.820925
H       -1.970381   -0.940805   -1.924337
C       -1.781509   -1.333169    1.451501
H       -1.305874   -2.313154    1.408765
H       -1.339558   -0.746419    2.258617
H       -2.855930   -1.455422    1.635463
Cl       0.023724    1.968174   -0.227484
Ni       0.401950   -0.387553   -0.173819
C        2.288213   -1.132386   -0.933442
C        2.533216    0.018018   -0.219876
H        2.099641   -1.099523   -2.004223
H        2.525317   -2.108055   -0.519350
H        0.514050   -1.823978   -0.100841
H        2.557906    0.957543   -0.772453
C        3.061211    0.051470    1.186721
H        2.965673   -0.917959    1.684087
H        4.126567    0.318850    1.162282
H        2.561547    0.815478    1.792854

25
Ni-H-t_044, G=-599.217697 a.u., freq(imag)=i212.96
C       -1.228366    2.019557   -0.214749
H       -1.425492    3.076794   -0.323461
C       -2.061610    1.022632    0.029267
H       -3.126058    1.210009    0.154909
N       -1.591521   -0.347987    0.135994
C       -2.267630   -1.174643   -0.918129
H       -1.935801   -2.209069   -0.818997
H       -3.356999   -1.127755   -0.796591
H       -1.995965   -0.796918   -1.905302
C       -1.945476   -0.878247    1.494047
H       -1.615183   -1.915604    1.562797
H       -1.442789   -0.283469    2.258666
H       -3.030465   -0.830024    1.649703
F        0.117011    1.723757   -0.365458
Ni       0.382859   -0.314714   -0.131599
C        2.227162   -1.434245   -0.372759
C        2.415129   -0.059673   -0.356220
H        2.148459   -1.972077   -1.313804
H        2.474932   -2.037360    0.497851
H        0.493424   -1.758616    0.014988
H        2.441300    0.457072   -1.317847
C        2.937380    0.703551    0.832704
H        2.843939    0.133879    1.762499
H        4.002551    0.925106    0.680080
H        2.432113    1.668524    0.951460

25
Ni-H-t_045, G=-574.837481 a.u., freq(imag)=i47.80
C       -0.993499    1.972353   -0.299533
H       -1.185506    3.042407   -0.440623
C       -2.002497    1.131803    0.008704
H       -3.046276    1.400036    0.144474
O        0.249629    1.574498   -0.446988
N       -1.630190   -0.277197    0.168363
C       -2.343235   -1.116216   -0.831125
H       -2.069578   -0.782084   -1.833265
H       -2.062299   -2.164563   -0.705069
H       -3.430660   -1.009723   -0.704284
C       -1.960113   -0.749136    1.539182
H       -1.406114   -0.149405    2.263199
H       -3.037222   -0.630556    1.727960
H       -1.684864   -1.800660    1.647999
Ni       0.325131   -0.314384   -0.151675
C        2.209047   -1.196573   -0.739393
C        2.435806    0.072548   -0.274839
H        2.009656   -1.381980   -1.791857
H        2.439437   -2.069444   -0.137565
H        0.286131   -1.779055    0.104934
H        2.377629    0.902614   -0.972350
C        2.957293    0.399209    1.097479
H        2.883823   -0.455604    1.778071
H        4.013678    0.696945    1.036567
H        2.405989    1.244295    1.523230

29
Ni-H-t_046, G=-614.484979 a.u., freq(imag)=i54.02
C       -1.299914    1.869192   -0.210292
H       -1.586776    2.907346   -0.340907
C       -2.159108    0.876188   -0.016001
H       -3.232223    1.046383    0.012592
O        0.053794    1.599045   -0.287136
N       -1.687340   -0.487793    0.155410
C       -2.363105   -1.364073   -0.856090
H       -2.089452   -1.035184   -1.860102
H       -2.040235   -2.395197   -0.708785
H       -3.452146   -1.300681   -0.737849
C        0.899446    2.739460    0.016586
H        0.626195    3.571104   -0.638173
H        0.781670    3.020293    1.066640
H        1.925794    2.441859   -0.182008
C       -2.033228   -0.959309    1.535990
H       -1.705562   -1.993287    1.651886
H       -1.527136   -0.330473    2.270324
H       -3.117335   -0.898336    1.692933
Ni       0.276620   -0.469855   -0.138934
C        2.003202   -1.435826   -1.014552
C        2.415806   -0.366615   -0.257249
H        1.769070   -1.318871   -2.070540
H        2.114986   -2.456285   -0.661453
H        0.216321   -1.897920    0.054209
H        2.530039    0.585642   -0.772364
C        3.013979   -0.473468    1.118859
H        2.817738   -1.448928    1.572839
H        4.102447   -0.340393    1.055605
H        2.639794    0.307752    1.791004

33
Ni-H-t_047, G=-920.542220 a.u., freq(imag)=i315.29
C       -0.856633    2.099991    0.271559
H       -0.874824    3.182838    0.405783
C       -1.956624    1.353404    0.365782
H       -2.915990    1.819590    0.581809
N        0.465016    1.555968   -0.044177
P       -1.765991   -0.433312    0.105387
C        0.853695    2.095340   -1.387328
H        0.815857    3.192744   -1.392240
H        1.871543    1.778895   -1.621821
H        0.168720    1.710288   -2.145071
C        1.419498    2.072438    0.981008
H        2.433238    1.779263    0.708519
H        1.374020    3.168113    1.036745
H        1.167033    1.653174    1.956842
C       -2.933323   -0.883984   -1.244095
H       -2.896348   -1.966009   -1.404028
H       -3.958398   -0.597260   -0.987624
H       -2.642647   -0.386421   -2.173323
C       -2.458127   -1.249083    1.603014
H       -3.499991   -0.953056    1.763501
H       -2.412589   -2.334900    1.474382
H       -1.867899   -0.978841    2.482852
Ni       0.401041   -0.513130   -0.200927
C        1.841305   -1.985444   -0.893860
C        2.483366   -0.918471   -0.280478
H        1.675946   -1.992922   -1.968852
H        1.813492   -2.960054   -0.412433
H        0.110664   -1.944395   -0.420023
H        2.850586   -0.115719   -0.918210
C        3.099805   -1.050833    1.092014
H        2.637728   -1.864038    1.661236
H        4.169566   -1.280992    0.995054
H        3.028117   -0.134897    1.685588

25
Ni-H-t_048, G=-897.816180 a.u., freq(imag)=i50.29
C       -1.596295    1.856004    0.092012
H       -2.129589    2.802658    0.160179
C       -2.275845    0.712513    0.220711
H       -3.349813    0.655424    0.394915
N       -1.587128   -0.576665    0.130902
C       -2.167566   -1.346082   -1.006594
H       -1.699010   -2.330398   -1.059660
H       -3.253000   -1.460572   -0.870912
H       -1.979291   -0.801120   -1.933373
C       -1.808850   -1.324149    1.401645
H       -1.349172   -2.311234    1.332572
H       -1.354933   -0.766701    2.222911
H       -2.886576   -1.431639    1.592554
S        0.131564    1.918249   -0.180452
Ni       0.378909   -0.353528   -0.187017
C        2.222756   -0.926594   -1.073738
C        2.495627    0.063460   -0.156228
H        2.028887   -0.677887   -2.114604
H        2.443787   -1.966752   -0.863354
H        0.453539   -1.843057   -0.125562
H        2.554073    1.089264   -0.508210
C        3.028016   -0.194655    1.227302
H        2.860273   -1.230987    1.537631
H        4.109672    0.000712    1.253674
H        2.559522    0.472741    1.957978

29
Ni-H-t_049, G=-937.470960 a.u., freq(imag)=i47.80
C       -1.620741    1.766817   -0.207318
H       -2.110656    2.733619   -0.276687
C       -2.289770    0.663633    0.115253
H       -3.360113    0.691338    0.320598
N       -1.672458   -0.651613    0.214098
C       -2.350939   -1.559535   -0.772868
H       -1.949138   -2.566612   -0.660999
H       -3.432913   -1.573210   -0.590869
H       -2.159393   -1.199638   -1.785295
C       -1.910343   -1.166755    1.604239
H       -1.511231   -2.178538    1.678938
H       -1.401693   -0.520017    2.321319
H       -2.985324   -1.178091    1.824502
S        0.095413    1.678688   -0.664583
C        0.874707    2.733343    0.624852
H        0.691217    2.333419    1.623025
H        1.946120    2.755485    0.413583
H        0.477145    3.746756    0.536978
Ni       0.292767   -0.605440   -0.170996
C        2.037782   -1.530781   -1.016698
C        2.464361   -0.470558   -0.250937
H        1.823411   -1.403788   -2.076075
H        2.143233   -2.553235   -0.669224
H        0.273283   -2.034364    0.113416
H        2.626511    0.481809   -0.753185
C        3.021402   -0.602127    1.138968
H        2.787134   -1.574356    1.581529
H        4.114295   -0.496641    1.102880
H        2.652496    0.186437    1.805139

21
Ni-H-t_050, G=-821.346698 a.u., freq(imag)=i43.97
C       -1.078732    2.104300   -0.080860
H       -1.250617    3.187021   -0.123801
C       -2.210898    1.202528    0.074148
H       -3.223534    1.587490    0.151336
O        0.095521    1.691658   -0.168918
P       -1.720107   -0.405144    0.112307
C       -3.077844   -1.607324    0.283649
H       -4.041724   -1.102625    0.384192
H       -3.087901   -2.259708   -0.597350
H       -2.890171   -2.235182    1.162068
Ni       0.427286   -0.303936   -0.171878
C        2.357195   -0.841996   -1.053666
C        2.589783    0.138573   -0.124236
H        2.131091   -0.588511   -2.088170
H        2.591132   -1.882390   -0.848453
H        0.484985   -1.756814   -0.173662
H        2.518277    1.177489   -0.444027
C        3.101107   -0.102326    1.264959
H        3.087637   -1.161825    1.535184
H        4.137546    0.257176    1.329279
H        2.533028    0.469464    2.008777

17
Ni-H-t_051, G=-838.284732 a.u., freq(imag)=i51.82
C       -1.793759    1.568342   -0.179328
H       -2.281374    2.541011   -0.316111
C       -2.605982    0.370970    0.133751
H       -3.687635    0.451896    0.232134
O       -0.568434    1.469875   -0.287792
S       -1.842071   -1.069321    0.321395
Ni       0.235126   -0.376873   -0.104256
C        2.180428   -0.594156   -1.056460
C        2.239637    0.486432   -0.209130
H        1.865854   -0.476191   -2.092260
H        2.644899   -1.540975   -0.796793
H        0.656087   -1.756638    0.022626
H        1.951645    1.461953   -0.600928
C        2.849254    0.464222    1.160320
H        3.059011   -0.551371    1.506445
H        3.795562    1.022906    1.133734
H        2.215556    0.975109    1.895393

17
Ni-H-t_052, G=-900.526069 a.u., freq(imag)=i79.81
C       -2.543905    0.659674    0.069938
H       -3.607547    0.759648    0.215437
C       -1.616068    1.570572   -0.285848
H       -1.962643    2.594332   -0.470419
O       -0.334375    1.357078   -0.434178
Cl      -1.899221   -0.989190    0.355825
Ni       0.258705   -0.417933   -0.096577
C        2.211949   -0.936682   -0.727593
C        2.166948    0.372850   -0.283588
H        2.026807   -1.178211   -1.771358
H        2.700159   -1.710084   -0.142895
H        0.648067   -1.812689    0.199967
H        1.922808    1.154510   -0.997796
C        2.693940    0.829452    1.049354
H        2.809131   -0.003096    1.751037
H        3.676563    1.305010    0.919492
H        2.027503    1.577130    1.491499

17
Ni-H-t_053, G=-540.149415 a.u., freq(imag)=i87.59
C       -2.626723    0.118499    0.206137
H       -3.652711   -0.085148    0.460571
C       -1.969005    1.171140   -0.299051
H       -2.529974    2.076093   -0.551236
O       -0.669080    1.183453   -0.514398
F       -1.770986   -0.994350    0.494910
Ni       0.084707   -0.482005   -0.002910
C        2.024571   -0.932459   -0.664831
C        1.903418    0.415014   -0.361055
H        1.817091   -1.298021   -1.667666
H        2.597543   -1.600309   -0.029574
H        0.588810   -1.797224    0.448292
H        1.579199    1.096441   -1.142847
C        2.453431    1.047439    0.888243
H        2.653047    0.305982    1.668679
H        3.395762    1.565820    0.660612
H        1.756783    1.796220    1.278971

21
Ni-H-t_054, G=-555.411279 a.u., freq(imag)=i52.32
C       -1.287416    1.808633   -0.280626
H       -1.552321    2.854756   -0.460940
C       -2.209489    0.948591    0.185842
H       -3.229348    1.129499    0.498112
O       -0.041454    1.452534   -0.531171
O       -1.695853   -0.354203    0.466985
C       -2.580545   -1.422670    0.096497
H       -3.538700   -1.281915    0.609815
H       -2.741550   -1.433617   -0.987271
H       -2.114939   -2.351347    0.424896
Ni       0.195826   -0.367812   -0.036154
C        2.052380   -1.268527   -0.573768
C        2.220750    0.080222   -0.342291
H        1.830047   -1.641872   -1.569966
H        2.396134   -2.007812    0.142653
H        0.295090   -1.800037    0.350647
H        2.091415    0.770769   -1.170672
C        2.813504    0.657797    0.914212
H        2.807121   -0.062481    1.739072
H        3.855174    0.958575    0.732534
H        2.262084    1.553298    1.217707

25
Ni-H-t_055, G=-861.484219 a.u., freq(imag)=i42.82
C       -0.673904    2.190454   -0.187826
H       -0.682011    3.286668   -0.266976
C       -1.848542    1.519667    0.039078
H       -2.801757    2.027795    0.148920
O        0.498003    1.641275   -0.325455
C       -2.664707   -1.084524   -1.131563
H       -2.377777   -0.752719   -2.133063
H       -2.529531   -2.168823   -1.067614
H       -3.721017   -0.842893   -0.967322
C       -2.241212   -0.906515    1.712403
H       -1.682672   -0.460610    2.539828
H       -3.303896   -0.666963    1.832788
H       -2.112036   -1.992852    1.745280
P       -1.597849   -0.236366    0.115458
Ni       0.551221   -0.291821   -0.208994
C        2.470907   -1.084456   -0.933710
C        2.732047    0.026146   -0.186137
H        2.277620   -1.009864   -2.001424
H        2.616182   -2.084632   -0.538586
H        0.378032   -1.762016   -0.086824
H        2.710963    0.999477   -0.668533
C        3.193730    0.003269    1.244945
H        3.096993   -0.992948    1.688749
H        4.248738    0.305155    1.306362
H        2.621786    0.717266    1.848873

21
Ni-H-t_056, G=-878.418151 a.u., freq(imag)=i49.78
C       -2.107214    1.285074    0.111997
H       -3.074037    1.730641    0.312285
C       -1.051466    1.934379   -0.453082
H       -1.190109    2.966222   -0.801859
O        0.142693    1.440999   -0.618305
S       -1.754336   -0.336531    0.726562
C       -2.565200   -1.462990   -0.490712
H       -2.233156   -1.228708   -1.503249
H       -2.290938   -2.487496   -0.227139
H       -3.647785   -1.337493   -0.410612
Ni       0.371262   -0.349046    0.032970
C        2.200310   -1.306878   -0.612575
C        2.434353    0.028608   -0.406040
H        1.887390   -1.676927   -1.585842
H        2.529862   -2.055949    0.100067
H        0.415437   -1.734265    0.557713
H        2.268168    0.720329   -1.226992
C        3.096042    0.598923    0.818099
H        3.130694   -0.124482    1.639198
H        4.127046    0.897877    0.581706
H        2.568977    1.497345    1.156892

21
Ni-H-t_057, G=-940.157262 a.u., freq(imag)=i116.06
C       -2.099972    1.472497    0.066624
H       -2.760622    2.326414    0.109926
C       -2.474713    0.202027    0.157954
H       -3.511814   -0.086438    0.292925
O       -1.567246   -0.830385    0.072395
C       -2.112158   -2.162016    0.350430
H       -2.977238   -2.327322   -0.295113
H       -1.321634   -2.868692    0.114732
H       -2.385263   -2.221262    1.406049
Cl      -0.399907    1.866942   -0.151651
Ni       0.357372   -0.403374   -0.184511
C        2.267828   -0.884876   -0.980981
C        2.377459    0.216329   -0.146546
H        2.070608   -0.764268   -2.044269
H        2.656466   -1.853153   -0.677448
H        0.716808   -1.800442   -0.156394
H        2.295701    1.202542   -0.604467
C        2.923846    0.168670    1.251296
H        2.936399   -0.847586    1.655003
H        3.956073    0.545929    1.241069
H        2.360741    0.818034    1.930552

21
Ni-H-t_058, G=-579.789407 a.u., freq(imag)=i95.42
C       -1.615020    1.823242   -0.179577
H       -1.934297    2.847587   -0.293714
C       -2.315247    0.741521    0.128862
H       -3.383146    0.749918    0.311948
O       -1.655971   -0.464096    0.266123
C       -2.495981   -1.659326    0.306435
H       -2.932587   -1.827298   -0.680502
H       -1.838756   -2.478623    0.586634
H       -3.269329   -1.515337    1.064045
F       -0.249499    1.646907   -0.378190
Ni       0.273939   -0.354027   -0.115083
C        2.178356   -1.130738   -0.723014
C        2.276863    0.172963   -0.267749
H        2.000908   -1.345689   -1.774115
H        2.542689   -1.959528   -0.121578
H        0.514703   -1.764608    0.076820
H        2.168913    0.973965   -1.001839
C        2.812035    0.565116    1.079957
H        2.838936   -0.277776    1.776281
H        3.837315    0.942142    0.959562
H        2.231570    1.381948    1.524018

29
Ni-H-t_059, G=-901.128070 a.u., freq(imag)=i55.46
C       -0.864745    2.188884    0.148142
H       -0.886731    3.272338    0.221522
C       -1.947363    1.410645    0.226953
H       -2.920478    1.868313    0.382039
O        0.397672    1.655602   -0.021750
C       -2.771281   -0.946358   -1.313097
H       -2.440439   -0.485530   -2.247631
H       -2.686373   -2.032999   -1.408878
H       -3.818471   -0.682887   -1.132357
C        1.485785    2.598575   -0.212195
H        1.829367    2.535716   -1.246947
H        1.140355    3.611121    0.003250
H        2.283456    2.333319    0.481550
C       -2.423515   -1.150093    1.580554
H       -2.336051   -2.237980    1.503648
H       -1.874945   -0.816289    2.465326
H       -3.479586   -0.882465    1.689263
P       -1.711697   -0.374968    0.074687
Ni       0.450556   -0.450844   -0.202506
C        2.200715   -1.499148   -1.062715
C        2.655505   -0.584041   -0.156477
H        2.088630   -1.243169   -2.114136
H        2.117775   -2.552297   -0.812298
H        0.102428   -1.857782   -0.245718
H        2.929880    0.400462   -0.531489
C        3.051071   -0.900980    1.260321
H        2.713169   -1.896189    1.563246
H        4.144939   -0.869851    1.353396
H        2.654573   -0.165389    1.971165

21
Ni-H-t_060, G=-878.394916 a.u., freq(imag)=i67.73
C       -1.872987    1.613761    0.067711
H       -2.481946    2.512317    0.121942
C       -2.433715    0.434118    0.335506
H       -3.461095    0.244251    0.625518
O       -1.610960   -0.710783    0.339901
C       -2.308319   -1.938882    0.065982
H       -2.655900   -1.954963   -0.972492
H       -1.603539   -2.747690    0.244768
H       -3.162338   -2.024713    0.747026
S       -0.173631    1.789249   -0.337566
Ni       0.291118   -0.430560   -0.103438
C        2.125245   -1.016412   -0.925700
C        2.317493    0.140000   -0.185382
H        1.907296   -0.961676   -1.989734
H        2.475249   -1.976487   -0.562849
H        0.515251   -1.890687    0.096142
H        2.295605    1.091301   -0.709183
C        2.914040    0.154696    1.196683
H        2.813614   -0.817466    1.690026
H        3.984460    0.399408    1.137449
H        2.437286    0.916689    1.820707

25
Ni-H-t_061, G=-918.049843 a.u., freq(imag)=i74.49
C       -2.153892    0.972888    0.619194
H       -2.924066    1.655841    0.959537
C       -2.426903   -0.307022    0.368728
H       -3.413740   -0.746261    0.478169
O       -1.448731   -1.177285   -0.065643
C       -1.853713   -2.578875   -0.172638
H       -2.782100   -2.633552   -0.745341
H       -1.051224   -3.086932   -0.699495
H       -1.982678   -2.991475    0.830409
S       -0.482024    1.567796    0.513953
C       -0.552548    2.653044   -0.973321
H       -1.224620    3.488391   -0.766758
H        0.457046    3.040100   -1.132476
H       -0.890062    2.094605   -1.847443
Ni       0.409820   -0.492953   -0.220280
C        2.306930   -0.422182   -1.154341
C        2.405081    0.215534    0.069408
H        2.067834    0.136025   -2.057705
H        2.737407   -1.406641   -1.307402
H        0.858344   -1.820817   -0.614300
H        2.274495    1.295971    0.093804
C        2.983505   -0.406462    1.307336
H        3.047132   -1.495276    1.229866
H        3.997492   -0.012362    1.462752
H        2.405250   -0.142938    2.199942

21
Ni-H-t_062, G=-1144.309255 a.u., freq(imag)=i68.01
C       -1.243832    2.146848    0.110022
H       -1.517776    3.198632    0.198147
C       -2.297337    1.179003    0.073289
H       -3.335237    1.499830    0.124882
S        0.384768    1.800653    0.031863
P       -1.798025   -0.430654   -0.054427
C       -3.187791   -1.608620   -0.084110
H       -4.147769   -1.086614   -0.078905
H       -3.108398   -2.234047   -0.980529
H       -3.117498   -2.267316    0.789430
Ni       0.343782   -0.590441   -0.033295
C        2.197449   -1.615979    0.555977
C        2.624095   -0.723656   -0.392830
H        2.005718   -2.652634    0.302272
H        2.276001   -1.379691    1.617231
H        0.024129   -2.022060   -0.036565
H        2.611399   -1.051643   -1.434713
C        3.363030    0.551301   -0.112850
H        3.247058    0.887609    0.921383
H        4.431369    0.356619   -0.284478
H        3.085492    1.359646   -0.796293

25
Ni-H-t_063, G=-1246.225894 a.u., freq(imag)=i28.70
C       -1.351533    2.216742    0.061434
H       -1.612976    3.268155    0.094261
C       -2.176027    1.182199    0.182811
H       -3.235099    1.388961    0.334419
P       -1.573558   -0.540944    0.099390
C       -2.545947   -1.327055   -1.246570
H       -2.283083   -2.387729   -1.301084
H       -3.619949   -1.232680   -1.057087
H       -2.304693   -0.858298   -2.204446
C       -2.150556   -1.331406    1.654046
H       -1.884543   -2.392446    1.632886
H       -1.661115   -0.866345    2.514052
H       -3.235958   -1.235948    1.759468
Cl       0.393741    1.999331   -0.187736
Ni       0.587713   -0.384080   -0.208612
C        2.465145   -1.221349   -0.980000
C        2.810304   -0.165502   -0.182430
H        2.305760   -1.090290   -2.048290
H        2.540025   -2.244214   -0.622604
H        0.411208   -1.821108   -0.154811
H        2.932629    0.810154   -0.654792
C        3.264569   -0.280452    1.245525
H        3.076411   -1.276763    1.655795
H        4.344718   -0.087779    1.296983
H        2.784742    0.467023    1.888152

25
Ni-H-t_064, G=-1184.459548 a.u., freq(imag)=i58.84
C       -1.901372    1.872274    0.204255
H       -2.501712    2.776203    0.314416
C       -2.505960    0.663101    0.167587
H       -3.586132    0.548942    0.241829
P       -1.402312   -0.743472   -0.018103
C       -1.963196   -1.676683   -1.508850
H       -1.379336   -2.595659   -1.613920
H       -3.026907   -1.927956   -1.432547
H       -1.807131   -1.058632   -2.397333
C       -1.776792   -1.901773    1.369646
H       -1.191130   -2.818629    1.255277
H       -1.504472   -1.427141    2.316429
H       -2.843366   -2.151916    1.391375
S       -0.175499    2.146654    0.081614
Ni       0.632171    0.008447   -0.099635
C        2.591833    0.844221   -0.516735
C        2.797126   -0.123850    0.428428
H        2.438577    1.881052   -0.240442
H        2.786420    0.642278   -1.568740
H        0.868561   -1.458860   -0.246794
H        2.701202    0.164418    1.476644
C        3.463774   -1.451318    0.174409
H        3.411446   -1.732729   -0.881156
H        4.524053   -1.375346    0.457386
H        3.019339   -2.252744    0.770630

29
Ni-H-t_065, G=-1224.116933 a.u., freq(imag)=i22.12
C       -1.310851    2.137407   -0.140288
H       -1.568174    3.194224   -0.167581
C       -2.210638    1.176084    0.089707
H       -3.256639    1.437951    0.248342
P       -1.680761   -0.571481    0.137697
C       -2.712552   -1.441314   -1.110455
H       -2.498684   -2.513129   -1.065989
H       -3.777432   -1.278396   -0.915266
H       -2.470343   -1.078669   -2.113100
C       -2.253083   -1.208315    1.764024
H       -2.029619   -2.277450    1.825986
H       -1.727886   -0.695045    2.574047
H       -3.331285   -1.058671    1.881734
S        0.390807    1.766840   -0.559747
C        1.287497    2.723814    0.728002
H        2.353225    2.639029    0.505699
H        0.995597    3.773701    0.652326
H        1.074241    2.335622    1.724879
Ni       0.470839   -0.551527   -0.230677
C        2.249509   -1.372723   -1.203678
C        2.711752   -0.668922   -0.127693
H        2.160480   -0.903956   -2.181852
H        2.140549   -2.452135   -1.168118
H        0.202420   -1.981255   -0.041242
H        3.004146    0.369136   -0.284204
C        3.067153   -1.266901    1.203605
H        2.721829   -2.300622    1.290529
H        4.158328   -1.254988    1.328863
H        2.651524   -0.684601    2.035067

17
Ni-H-t_066, G=-1223.512790 a.u., freq(imag)=i304.23
C       -2.639568   -0.028001    0.204538
H       -3.700035   -0.216789    0.369994
C       -2.288022    1.243342   -0.008150
H       -2.912993    2.124142   -0.039198
S       -1.608804   -1.439190    0.254923
Cl      -0.567273    1.621075   -0.286577
Ni       0.366576   -0.491811   -0.104033
C        2.376194   -1.115647   -0.468871
C        2.291017    0.265470   -0.321342
H        2.375258   -1.567171   -1.457137
H        2.812509   -1.723451    0.320591
H        0.830168   -1.875016   -0.010354
H        2.202698    0.864779   -1.227728
C        2.743307    0.985534    0.927099
H        2.716852    0.325906    1.800872
H        3.776217    1.342030    0.806101
H        2.122153    1.860873    1.143202

21
Ni-H-t_067, G=-1201.396566 a.u., freq(imag)=i46.58
C       -2.292767    0.757824    0.653960
C       -2.546141   -0.546586    0.435776
S       -0.641480    1.370786    0.433409
S       -1.410995   -1.761019   -0.108627
C       -0.790137    2.268866   -1.168139
H       -1.467258    3.116923   -1.041885
H        0.201361    2.640506   -1.441694
H       -1.165728    1.594238   -1.939319
H       -3.031222    1.460059    1.027590
H       -3.556677   -0.916864    0.613616
Ni       0.454412   -0.582758   -0.212391
C        2.435900   -0.427867   -1.025550
C        2.331391    0.457132    0.021896
H        2.233776   -0.117888   -2.047874
H        2.958816   -1.371422   -0.911583
H        0.932321   -1.913625   -0.584473
H        2.076964    1.491733   -0.201358
C        2.853060    0.189275    1.409488
H        3.028910   -0.878680    1.571062
H        3.802607    0.720442    1.566301
H        2.154371    0.543658    2.175464

21
Ni-H-t_068, G=-1263.149897 a.u., freq(imag)=i52.32
C       -2.427781    0.769098    0.294788
H       -3.499135    0.806289    0.477373
C       -1.786146    1.870089   -0.080765
H       -2.239539    2.842415   -0.232320
S       -1.613116   -0.769857    0.674414
C       -2.451777   -1.930272   -0.483467
H       -2.012880   -2.912440   -0.297087
H       -3.515537   -1.952071   -0.237994
H       -2.292915   -1.629705   -1.519097
Cl      -0.048763    1.886672   -0.385629
Ni       0.479348   -0.419671   -0.047983
C        2.327487   -1.190832   -0.881742
C        2.590169    0.023145   -0.288854
H        2.058323   -1.254202   -1.933871
H        2.619619   -2.120999   -0.402603
H        0.628263   -1.843140    0.154738
H        2.541231    0.912559   -0.918365
C        3.208748    0.192071    1.069334
H        3.181291   -0.733209    1.651594
H        4.259620    0.489308    0.947504
H        2.724517    0.990473    1.642976

23
Ni-H-t_069, G=-1078.504780 a.u., freq(imag)=i122.88
C       -1.378984    0.745277   -0.130125
C       -1.719495   -0.579261    0.099977
C       -3.055672   -0.942145    0.231498
C       -4.028216    0.056018    0.125548
C       -3.667757    1.385826   -0.106688
C       -2.323563    1.747478   -0.238121
H       -3.327875   -1.976650    0.411607
H       -5.074133   -0.214165    0.225748
H       -4.432403    2.151081   -0.187649
H       -2.013675    2.771023   -0.419468
F       -0.031014    1.067106   -0.255250
Cl      -0.429094   -1.790684    0.225750
Ni       1.395125   -0.444682   -0.142981
C        3.383986   -0.172000   -0.857001
C        2.926929    0.950428   -0.182706
H        3.225040   -0.287018   -1.927063
H        4.137084   -0.819431   -0.415106
H        2.287960   -1.572457   -0.036259
H        2.411526    1.715483   -0.767072
C        3.346575    1.333778    1.206975
H        3.799655    0.498143    1.747552
H        4.087687    2.143058    1.143911
H        2.506543    1.727300    1.790616

25
Ni-H-t_070, G=-1055.182395 a.u., freq(imag)=i64.01
C       -3.770435    1.282731    0.031241
C       -4.442499    0.041655    0.153757
C       -3.883457   -1.217112    0.213292
C       -2.421847    1.560547   -0.062148
C       -2.512006   -1.553944    0.164610
C       -1.282330    0.695606   -0.068204
C       -1.433089   -0.718760    0.042799
H       -4.417335    2.156156    0.006264
H       -5.526485    0.094541    0.208003
H       -4.564454   -2.057687    0.309569
H       -2.163308    2.612471   -0.148753
H       -2.261299   -2.609912    0.229120
F       -0.234147   -1.412029    0.027529
S        0.266804    1.410190   -0.207595
Ni       1.595231   -0.492970   -0.164741
C        3.482271   -0.343450   -1.018388
C        3.396843    0.575628    0.022078
H        3.207191   -0.058232   -2.032426
H        4.085911   -1.240313   -0.922631
H        2.285360   -1.774106   -0.038460
H        3.078333    1.588911   -0.218246
C        4.014286    0.376777    1.374996
H        4.261823   -0.670997    1.565269
H        4.939967    0.966794    1.431139
H        3.359890    0.742688    2.173460

23
Ni-H-t_071, G=-1016.756258 a.u., freq(imag)=i69.05
C       -1.304624    0.701997   -0.069045
C       -1.623770   -0.647251    0.032830
C       -3.000246   -0.934872    0.114905
C       -3.950632    0.084973    0.091065
C       -3.566264    1.425860   -0.014934
C       -2.208701    1.746110   -0.098438
H       -3.309933   -1.972546    0.196290
H       -5.004704   -0.170294    0.156278
H       -4.309938    2.216317   -0.032509
H       -1.858543    2.769851   -0.182032
F        0.058239    1.018967   -0.152225
S       -0.380474   -1.909974    0.047624
Ni       1.370540   -0.597369   -0.074697
C        3.507326   -0.283884    0.197878
C        2.985639    0.842847   -0.378692
H        3.986397   -1.051681   -0.399392
H        3.654134   -0.350833    1.273758
H        2.025462   -1.883716   -0.062576
H        3.005306    0.920383   -1.466569
C        2.683534    2.112213    0.376733
H        2.581318    1.928920    1.451410
H        3.511137    2.820563    0.233554
H        1.774098    2.600279    0.017519

27
Ni-H-t_072, G=-1056.404856 a.u., freq(imag)=i33.74
C        1.310897   -0.941218   -0.024846
C        1.665477    0.396768   -0.152504
C        3.030406    0.710470   -0.188893
C        3.978679   -0.306416   -0.069988
C        3.577338   -1.638620    0.065983
C        2.220355   -1.974665    0.085823
H        3.342771    1.742579   -0.315829
H        5.034537   -0.057951   -0.095321
H        4.319716   -2.425727    0.148796
H        1.879312   -2.999882    0.180249
F       -0.047759   -1.256803   -0.016487
S        0.396520    1.656273   -0.335365
C        0.382254    2.443235    1.332892
H        1.342496    2.938772    1.487055
H       -0.416590    3.187898    1.313886
H        0.197556    1.705839    2.114571
Ni      -1.389621    0.305821   -0.327707
C       -3.461486   -0.106326   -0.870560
C       -2.936137   -1.137347   -0.128358
H       -3.392475   -0.101102   -1.955606
H       -4.147474    0.610997   -0.428230
H       -2.188775    1.495236   -0.499081
H       -2.442448   -1.949180   -0.665821
C       -3.211345   -1.369618    1.331159
H       -3.654352   -0.492579    1.811860
H       -3.914793   -2.206928    1.435766
H       -2.303196   -1.657682    1.873473

29
Ni-H-t_073, G=-1111.983762 a.u., freq(imag)=i72.80
C        4.407079   -0.343009    0.085525
C        3.739807   -1.505471   -0.178456
C        2.329300   -1.711848   -0.199557
C        3.826094    0.918691    0.408372
C        1.307158   -0.814565   -0.082052
C        2.520822    1.325858    0.402558
C        1.287195    0.635245    0.058550
H        5.492833   -0.381819    0.088944
H        4.334313   -2.393931   -0.371163
H        2.024990   -2.743995   -0.351179
H        4.538471    1.684927    0.705251
H        2.373415    2.351296    0.718215
N        0.147013    1.292440   -0.076412
C        0.177269    2.766369   -0.050896
H        1.005546    3.161343   -0.648752
H       -0.751840    3.143137   -0.470133
H        0.264916    3.143146    0.976546
Cl      -0.308467   -1.554747   -0.190017
Ni      -1.561049    0.408061   -0.188437
C       -3.635678    0.384373   -0.768371
C       -3.357874   -0.762549   -0.058014
H       -3.537878    0.413621   -1.851135
H       -4.205204    1.193457   -0.320346
H       -2.230216    1.675875   -0.078690
H       -3.072582   -1.649407   -0.624939
C       -3.732167   -0.976194    1.383402
H       -3.964031   -0.033785    1.887927
H       -4.622095   -1.618253    1.433975
H       -2.940463   -1.489097    1.940517

29
Ni-H-t_074, G=-751.629098 a.u., freq(imag)=i137.56
C        4.196101   -0.668326    0.036434
C        3.407009   -1.773181   -0.122521
C        1.983241   -1.814613   -0.192394
C        3.774521    0.690564    0.168103
C        1.102233   -0.787736   -0.122315
C        2.525415    1.251206    0.170477
C        1.214783    0.648015    0.038219
H        5.269747   -0.830803    0.068071
H        3.901569   -2.736317   -0.206421
H        1.527177   -2.793129   -0.319580
H        4.587677    1.402917    0.286119
H        2.510994    2.327722    0.288887
N        0.089972    1.340982    0.057241
C        0.145805    2.799231    0.225827
H        0.695210    3.273744   -0.596911
H       -0.866997    3.193172    0.230968
H        0.625121    3.072157    1.174221
F       -0.226558   -1.187617   -0.227410
Ni      -1.551620    0.376104   -0.142901
C       -3.701198    0.322258   -0.440074
C       -3.142441   -0.932452   -0.268446
H       -3.878882    0.721463   -1.434886
H       -4.251085    0.799813    0.367459
H       -2.389952    1.556983   -0.110413
H       -2.863426   -1.487931   -1.166279
C       -3.217207   -1.719627    1.014281
H       -3.467123   -1.086048    1.870773
H       -3.996005   -2.489190    0.924904
H       -2.279024   -2.245820    1.224777

37
Ni-H-t_075, G=-786.296107 a.u., freq(imag)=i92.04
C        3.423073   -1.443387   -0.774812
C        2.059813   -1.624732   -0.373222
C        1.142608   -0.718893    0.079713
C        4.234805   -0.367758   -0.559285
C        1.333662    0.731732    0.187938
C        3.877608    0.846145    0.103966
C        2.640144    1.313364    0.439400
H        3.873825   -2.312014   -1.247784
H        1.723176   -2.649342   -0.474337
H        5.270895   -0.453772   -0.874885
H        4.707959    1.506149    0.345095
C        0.324526    2.918688    0.284482
H        1.041841    3.348531   -0.425164
H       -0.655241    3.350652    0.098647
H        0.632553    3.195868    1.301291
H        2.617536    2.288607    0.914306
C       -0.577896   -2.498720    0.040095
H       -0.525786   -2.588337   -1.047207
H        0.071409   -3.250713    0.504799
H       -1.594978   -2.704266    0.372296
C       -0.363201   -1.040263    1.951904
H       -0.108925   -0.039372    2.299264
H       -1.401502   -1.252590    2.214036
H        0.290296   -1.774941    2.437775
N        0.240473    1.460813    0.136863
N       -0.216606   -1.124514    0.457853
Ni      -1.355723    0.496862   -0.285687
C       -3.079154    0.304302   -1.579341
C       -3.225925   -0.523097   -0.489590
H       -2.595463   -0.044317   -2.489386
H       -3.649850    1.222591   -1.673746
H       -1.922277    1.754542   -0.733258
H       -2.906216   -1.555032   -0.599639
C       -4.120034   -0.211172    0.681745
H       -4.353522    0.856014    0.739940
H       -5.065850   -0.760610    0.580876
H       -3.676883   -0.521128    1.635359

27
Ni-H-t_076, G=-688.340555 a.u., freq(imag)=i52.50
C        3.509072   -1.478120   -0.031533
C        2.225334   -1.905597   -0.166894
C        1.164119   -0.934785   -0.118410
C        1.508875    0.523473    0.067113
C        2.903161    0.897811    0.203863
C        3.848226   -0.073915    0.153869
H        4.322623   -2.197192   -0.060827
H        1.962341   -2.948522   -0.305307
H        3.186703    1.934214    0.337877
H        4.897000    0.188358    0.251412
O       -0.047696   -1.229476   -0.219143
N        0.455235    1.292682    0.077135
C        0.528546    2.739131    0.250042
H        0.117522    3.210013   -0.648917
H       -0.123605    3.012422    1.085100
H        1.537969    3.109076    0.432794
Ni      -1.214615    0.374637   -0.181643
C       -3.208121    0.054588   -0.968030
C       -2.905451   -0.970605   -0.106992
H       -2.968832   -0.014160   -2.027529
H       -3.884089    0.853417   -0.679414
H       -1.947057    1.628643   -0.162071
H       -2.409591   -1.852121   -0.509980
C       -3.391756   -1.065923    1.310304
H       -3.824412   -0.125876    1.664011
H       -4.164791   -1.844413    1.370294
H       -2.589661   -1.373023    1.991777

29
Ni-H-t_077, G=-727.259471 a.u., freq(imag)=i177.53
C        3.261643   -1.822202   -0.121061
C        1.868391   -1.837582   -0.192692
C        0.925877   -0.793783   -0.132480
C        4.129408   -0.747509    0.035285
C        1.213682    0.649881    0.033082
C        3.768210    0.600431    0.159677
C        2.519352    1.204002    0.160473
H        3.731190   -2.801579   -0.200399
H        1.397423   -2.809471   -0.318873
H        5.192521   -0.971896    0.064997
H        4.600499    1.293545    0.275563
O       -0.322983   -1.100490   -0.228816
N        0.102035    1.388905    0.051776
H        2.546741    2.281835    0.277162
C        0.203334    2.833270    0.208496
H        0.685179    3.108362    1.159146
H        0.784869    3.292652   -0.605270
H       -0.796413    3.263272    0.197008
Ni      -1.501382    0.384908   -0.130257
C       -3.627037    0.340364   -0.352089
C       -3.069782   -0.930020   -0.290705
H       -3.866750    0.794690   -1.309310
H       -4.168510    0.745382    0.499490
H       -2.360839    1.589254   -0.042714
H       -2.818062   -1.424501   -1.227883
C       -3.124814   -1.814468    0.929606
H       -3.330852   -1.237655    1.838166
H       -3.919935   -2.566045    0.821003
H       -2.178339   -2.347985    1.061639

33
Ni-H-t_078, G=-766.887643 a.u., freq(imag)=i49.88
C        3.492186   -1.569306   -0.425005
C        2.083056   -1.687689   -0.256783
C        1.139226   -0.733954    0.012680
C        4.282724   -0.470216   -0.229608
C        1.289269    0.716513    0.141341
C        3.851356    0.820350    0.183959
C        2.586463    1.319538    0.348155
H        3.990554   -2.489515   -0.717458
H        1.710493   -2.697421   -0.389213
H        5.352113   -0.595211   -0.373347
H        4.650843    1.529443    0.386291
O       -0.189422   -1.101611    0.163290
N        0.176038    1.427883    0.131297
H        2.547257    2.352697    0.671120
C        0.247206    2.885531    0.300384
H       -0.750634    3.303572    0.202343
H        0.630583    3.150471    1.294116
H        0.893415    3.343247   -0.458654
C       -0.502795   -2.471508    0.513743
H        0.205527   -2.824848    1.266079
H       -1.504585   -2.453735    0.935548
H       -0.476752   -3.109143   -0.374038
Ni      -1.451138    0.485903   -0.174786
C       -3.349466    0.362162   -1.205352
C       -3.214133   -0.682209   -0.319702
H       -3.007728    0.278186   -2.234254
H       -4.010520    1.197364   -0.994095
H       -2.129744    1.740723   -0.365431
H       -2.796457   -1.610689   -0.708197
C       -3.915605   -0.750174    1.011910
H       -4.281517    0.232026    1.324828
H       -4.777183   -1.427760    0.942700
H       -3.267627   -1.141209    1.805941

37
Ni-H-t_079, G=-1072.927807 a.u., freq(imag)=i17.81
C       -3.704466    1.096548   -0.853015
C       -2.367967    1.423624   -0.452274
C       -1.359561    0.620760    0.003825
C       -4.383097   -0.060249   -0.601107
C       -1.374997   -0.834790    0.174413
C       -3.896358   -1.198375    0.118001
C       -2.621503   -1.527673    0.474586
H       -4.249158    1.895003   -1.350556
H       -2.131779    2.479796   -0.556597
H       -5.421931   -0.108157   -0.916795
H       -4.658364   -1.922081    0.399601
C       -0.201913   -2.919102    0.438433
H       -0.853891   -3.459421   -0.258755
H        0.812111   -3.290274    0.326528
H       -0.533491   -3.129589    1.463435
H       -2.514425   -2.462112    1.014138
C        0.398205    3.004006   -0.283924
H        0.285592    2.985969   -1.371896
H       -0.359140    3.665094    0.150094
H        1.382710    3.422573   -0.049605
C        0.265157    1.554224    2.231249
H        0.119821    0.593377    2.732517
H        1.221255    1.972611    2.561968
H       -0.541225    2.237325    2.515850
N       -0.216358   -1.471795    0.164023
P        0.314982    1.297012    0.400975
Ni       1.432069   -0.579972   -0.340363
C        3.040708   -0.045938   -1.628436
C        3.431595    0.298392   -0.357138
H        2.554103    0.678422   -2.278564
H        3.411938   -0.945817   -2.106490
H        1.925920   -1.878910   -0.820447
H        3.258622    1.320330   -0.024140
C        4.322174   -0.536793    0.517311
H        4.432973   -1.553278    0.130944
H        5.316655   -0.072499    0.568876
H        3.945694   -0.589560    1.545733

27
Ni-H-t_080, G=-1011.301417 a.u., freq(imag)=i36.35
C        1.457702   -0.902432    0.056986
C        1.541265    0.588612    0.058404
C        2.859339    1.200044    0.045589
C        3.969165    0.418950    0.006197
C        3.876353   -1.022324   -0.009219
C        2.667377   -1.658683    0.003392
H        2.953825    2.277770    0.020576
H        4.952131    0.878026   -0.029986
H        4.792980   -1.603889   -0.035307
H        2.599783   -2.741198   -0.009825
N        0.405094    1.245125    0.064056
C        0.368666    2.702726    0.203451
H        1.248561    3.103445    0.709508
H        0.269770    3.156438   -0.790036
H       -0.525639    2.963870    0.771915
S       -0.037955   -1.648565    0.181565
Ni      -1.246703    0.305652   -0.204236
C       -3.038925   -0.253303   -1.255538
C       -3.162851   -0.755462    0.016763
H       -2.604372   -0.855551   -2.051759
H       -3.570480    0.641568   -1.562294
H       -1.860951    1.564386   -0.633215
H       -2.831791   -1.775955    0.203577
C       -3.926925   -0.095870    1.125924
H       -4.204143    0.932972    0.881427
H       -4.845939   -0.668592    1.313408
H       -3.361424   -0.103936    2.065470

29
Ni-H-t_081, G=-1050.222118 a.u., freq(imag)=i55.77
C        4.386163   -0.395511    0.159946
C        3.677959   -1.548374   -0.118792
C        2.287508   -1.730850   -0.211509
C        3.831399    0.872956    0.407297
C        1.215218   -0.842801   -0.119706
C        2.519538    1.299434    0.358926
C        1.294811    0.619564    0.036074
H        5.468868   -0.474723    0.217067
H        4.265744   -2.452414   -0.267089
H        1.980687   -2.757711   -0.396489
H        4.547202    1.647690    0.677977
H        2.394713    2.343474    0.619587
N        0.152949    1.297213   -0.097164
C        0.204556    2.762190   -0.081623
H        1.014271    3.144275   -0.717576
H       -0.739222    3.149135   -0.456722
H        0.350823    3.156069    0.935475
S       -0.374714   -1.520577   -0.253310
Ni      -1.539955    0.406789   -0.172869
C       -3.557867    0.269058   -0.816988
C       -3.296438   -0.810339   -0.000804
H       -3.417266    0.200815   -1.893254
H       -4.152773    1.105991   -0.468802
H       -2.206689    1.709892    0.025433
H       -2.993899   -1.744644   -0.467001
C       -3.721937   -0.894073    1.441307
H       -3.939212    0.096525    1.853412
H       -4.628659   -1.509378    1.531320
H       -2.946520   -1.363865    2.055333

33
Ni-H-t_082, G=-1089.871233 a.u., freq(imag)=i62.85
C       -4.300573   -0.246512   -0.713928
C       -3.571242   -1.386565   -0.893240
C       -2.223042   -1.627652   -0.481053
C       -3.865552    0.955545   -0.072223
C       -1.264854   -0.761036   -0.028779
C       -2.609211    1.354028    0.280917
C       -1.322309    0.695966    0.086266
H       -5.338812   -0.263642   -1.034668
H       -4.074470   -2.236402   -1.346322
H       -1.906883   -2.665076   -0.562955
H       -4.656915    1.667657    0.151197
H       -2.551016    2.322210    0.766330
N       -0.192571    1.377931    0.102943
C       -0.264797    2.848807    0.172623
H       -0.486470    3.182909    1.195105
H        0.697153    3.262905   -0.115072
H       -1.032098    3.244349   -0.501790
S        0.341097   -1.492735    0.345980
C        0.270189   -1.584798    2.185694
H        1.242802   -1.956765    2.516995
H        0.081930   -0.600424    2.617522
H       -0.507492   -2.293303    2.476464
Ni       1.523809    0.490895    0.053960
C        3.630777    0.340540    0.460039
C        3.313262   -0.630012   -0.460861
H        3.624809    0.125727    1.526813
H        4.141979    1.250589    0.164324
H        2.155673    1.787297   -0.099418
H        3.090089   -1.631347   -0.096804
C        3.531728   -0.500320   -1.942154
H        3.710028    0.536863   -2.239385
H        4.406595   -1.097696   -2.233090
H        2.680620   -0.890613   -2.512200

27
Ni-H-t_083, G=-1073.524971 a.u., freq(imag)=i228.53
C        1.509760   -0.849084   -0.055746
C        1.515267    0.562338    0.063109
C        2.826545    1.120054    0.126755
C        3.966939    0.323879    0.098841
C        3.891437   -1.068439   -0.000546
C        2.628815   -1.661557   -0.080861
H        2.937759    2.195309    0.197209
H        4.939949    0.806550    0.152527
H        4.786389   -1.681646   -0.022999
H        2.516325   -2.737990   -0.167932
N        0.352587    1.273554    0.134331
C        0.492017    2.713155    0.306778
H        0.964201    3.203484   -0.561711
H       -0.491161    3.160975    0.450215
H        1.101488    2.957819    1.191134
Cl      -0.108899   -1.604549   -0.173294
Ni      -1.290507    0.402168   -0.173522
C       -3.343287    0.640835   -0.702503
C       -3.085432   -0.636580   -0.219220
H       -3.361082    0.836482   -1.771046
H       -3.887367    1.357603   -0.091845
H       -1.931523    1.694020   -0.392232
H       -2.895300   -1.422181   -0.949968
C       -3.471780   -1.085506    1.169983
H       -3.578320   -0.233886    1.850215
H       -4.433350   -1.618152    1.144288
H       -2.732333   -1.771202    1.596896

35
Ni-H-t_084, G=-747.825747 a.u., freq(imag)=i91.69
C       -2.849334   -0.838321    0.367269
C       -1.544298   -0.458757    0.083355
C       -1.176022    0.895129   -0.131874
C       -2.217232    1.855117   -0.000947
C       -3.520388    1.467326    0.300180
C       -3.857785    0.124810    0.484408
H       -3.096519   -1.888444    0.502238
H       -1.994407    2.909106   -0.121825
H       -4.286526    2.233657    0.398032
H       -4.875120   -0.171009    0.720916
C        0.419879    2.517492   -0.850651
H        1.377253    2.568235   -1.377953
H       -0.334461    2.910946   -1.550046
H        0.468760    3.225320   -0.001981
C       -0.388393   -2.377038    1.070623
H        0.441169   -3.070084    0.924558
H       -0.225101   -1.805284    1.986105
H       -1.321825   -2.945869    1.166843
N        0.123242    1.154413   -0.464683
N       -0.451169   -1.437896   -0.082274
C       -0.643150   -2.201792   -1.347644
H        0.192990   -2.890798   -1.486773
H       -1.585088   -2.765454   -1.316336
H       -0.676693   -1.497274   -2.180595
Ni       1.248412   -0.394084   -0.215008
C        3.373822   -0.330055   -0.490242
C        2.942582    0.793491    0.185142
H        3.454646   -0.330544   -1.574712
H        3.913658   -1.121092    0.019009
H        1.952016   -1.700401   -0.108465
H        2.733761    1.686967   -0.389155
C        3.091885    0.979373    1.673627
H        3.228420    0.022213    2.187967
H        3.967497    1.607753    1.892133
H        2.216122    1.480147    2.099463

29
Ni-H-t_085, G=-727.259471 a.u., freq(imag)=i177.29
C        3.261650   -1.822218   -0.121037
C        1.868396   -1.837603   -0.192629
C        0.925879   -0.793804   -0.132443
C        4.129419   -0.747516    0.035227
C        1.213688    0.649863    0.033117
C        3.768225    0.600429    0.159560
C        2.519364    1.203996    0.160395
H        3.731196   -2.801598   -0.200342
H        1.397428   -2.809499   -0.318753
H        5.192534   -0.971900    0.064907
H        4.600518    1.293554    0.275352
O       -0.322978   -1.100516   -0.228772
N        0.102039    1.388885    0.051906
C        0.203332    2.833237    0.208746
H        0.784541    3.292734   -0.605190
H       -0.796440    3.263192    0.197683
H        0.685521    3.108242    1.159243
H        2.546756    2.281838    0.276993
Ni      -1.501365    0.384919   -0.130323
C       -3.626937    0.340261   -0.352531
C       -3.069757   -0.930114   -0.290657
H       -3.866294    0.794347   -1.309956
H       -4.168620    0.745563    0.498774
H       -2.360789    1.589302   -0.042915
H       -2.817842   -1.424873   -1.227635
C       -3.125046   -1.814208    0.929894
H       -3.330892   -1.237087    1.838301
H       -3.920394   -2.565576    0.821509
H       -2.178727   -2.347970    1.062060

31
Ni-H-t_086, G=-728.414210 a.u., freq(imag)=i193.01
C        2.407618   -1.649270   -0.108433
C        1.347181   -0.762410   -0.055829
C        1.507655    0.642260    0.073648
C        2.844620    1.106242    0.117526
C        3.921374    0.218843    0.059774
C        3.720885   -1.154290   -0.050587
H        2.242144   -2.716615   -0.204867
H        3.035539    2.169692    0.203038
H        4.932833    0.616327    0.099672
H        4.559105   -1.842163   -0.100269
C        0.572587    2.841884    0.309589
H       -0.392405    3.329655    0.452145
H        1.200519    3.082355    1.183144
H        1.057363    3.297337   -0.572052
C       -0.274411   -2.552133   -0.063980
H       -1.354194   -2.672888   -0.019100
H        0.115476   -3.053260   -0.956957
H        0.182973   -2.987459    0.831188
N        0.380845    1.410235    0.170104
O       -0.006491   -1.152493   -0.123488
Ni      -1.214215    0.491530   -0.155213
C       -3.242755    0.697468   -0.777259
C       -2.985371   -0.564086   -0.256520
H       -3.191808    0.879143   -1.847320
H       -3.838095    1.414481   -0.217115
H       -1.872144    1.781211   -0.330802
H       -2.742811   -1.352593   -0.968293
C       -3.453257   -0.995565    1.113607
H       -3.645172   -0.129671    1.755861
H       -4.385200   -1.575142    1.043315
H       -2.716849   -1.628612    1.622342

35
Ni-H-t_087, G=-1034.466988 a.u., freq(imag)=i47.14
C        3.006747    0.459017    0.436456
C        1.664969    0.246383    0.113382
C        1.142682   -1.059995   -0.156470
C        2.079896   -2.131554   -0.060443
C        3.409530   -1.898016    0.270199
C        3.898735   -0.609074    0.521235
H        3.361307    1.471545    0.625102
H        1.753045   -3.152105   -0.224093
H        4.084937   -2.748479    0.341506
H        4.940075   -0.446913    0.781762
C       -0.557785   -2.497127   -1.019631
H       -1.483420   -2.416274   -1.596621
H        0.199534   -2.896988   -1.711142
H       -0.716883   -3.264182   -0.239031
C        0.533916    2.653644    1.380852
H       -0.172584    3.481407    1.267654
H        0.279482    2.097616    2.287408
H        1.547226    3.056541    1.485538
N       -0.174623   -1.196680   -0.500136
C        0.900881    2.606370   -1.490124
H        0.174818    3.416591   -1.610051
H        1.897762    3.031544   -1.330589
H        0.913207    2.007140   -2.404665
P        0.412964    1.526882   -0.073790
Ni      -1.369658    0.334301   -0.254223
C       -3.560394    0.242829   -0.317421
C       -3.083295   -0.926215    0.214087
H       -3.747962    0.338988   -1.384222
H       -3.982423    1.019718    0.311355
H       -1.968790    1.695194   -0.131461
H       -2.921907   -1.766217   -0.451552
C       -3.045124   -1.229685    1.689791
H       -3.159059   -0.320920    2.290328
H       -3.860840   -1.916272    1.958171
H       -2.103759   -1.714294    1.969161

29
Ni-H-t_088, G=-1050.222118 a.u., freq(imag)=i55.78
C        3.831423    0.872923    0.407245
C        4.386165   -0.395556    0.159905
C        3.677937   -1.548411   -0.118808
C        2.519567    1.299423    0.358897
C        2.287482   -1.730859   -0.211508
C        1.294821    0.619571    0.036092
C        1.215209   -0.842790   -0.119702
H        4.547244    1.647651    0.677895
H        5.468869   -0.474783    0.217012
H        4.265703   -2.452464   -0.267101
H        2.394776    2.343470    0.619545
H        1.980639   -2.757716   -0.396479
S       -0.374732   -1.520544   -0.253307
N        0.152957    1.297229   -0.097104
C        0.204575    2.762206   -0.081550
H        1.014194    3.144292   -0.717624
H       -0.739257    3.149165   -0.456495
H        0.351005    3.156076    0.935530
Ni      -1.539957    0.406815   -0.172833
C       -3.557881    0.269191   -0.816929
C       -3.296429   -0.810326   -0.000907
H       -3.417302    0.201112   -1.893208
H       -4.152804    1.106057   -0.468610
H       -2.206703    1.709910    0.025474
H       -2.993899   -1.744561   -0.467250
C       -3.721923   -0.894277    1.441194
H       -3.939083    0.096271    1.853482
H       -4.628716   -1.509493    1.531104
H       -2.946553   -1.364267    2.055126

31
Ni-H-t_089, G=-1051.407093 a.u., freq(imag)=i60.97
C        1.466845   -0.753028    0.144609
C        1.532362    0.666727    0.030505
C        2.833918    1.226888    0.193522
C        3.941370    0.424862    0.443028
C        3.839651   -0.967415    0.553240
C        2.581073   -1.548483    0.407302
H        2.966875    2.300377    0.136074
H        4.911329    0.902207    0.565886
H        4.712511   -1.578809    0.759053
H        2.454822   -2.624769    0.499626
N        0.402237    1.388792   -0.227495
C        0.580860    2.826522   -0.389435
H        1.347285    3.055284   -1.147055
H       -0.354914    3.276598   -0.717253
H        0.887293    3.325273    0.546029
S       -0.145049   -1.484042   -0.053469
C       -0.141993   -1.914987   -1.845244
H        0.581318   -2.715183   -2.017010
H       -1.143116   -2.266137   -2.111850
H        0.117354   -1.034831   -2.436041
Ni      -1.282827    0.545044   -0.102722
C       -3.390912    0.544723   -0.480964
C       -3.082379   -0.557900    0.283967
H       -3.424939    0.486323   -1.566059
H       -3.873244    1.411949   -0.042660
H       -1.853758    1.885716   -0.068386
H       -2.911583   -1.504123   -0.225571
C       -3.306897   -0.639639    1.771768
H       -3.408697    0.355564    2.215788
H       -4.225058   -1.204875    1.986270
H       -2.482583   -1.158303    2.273557

31
Ni-H-t_090, G=-1113.191893 a.u., freq(imag)=i53.55
C        1.470610   -0.976437   -0.089018
C        1.594172    0.404223    0.058692
C        2.890286    0.918315    0.202302
C        4.000046    0.075510    0.194630
C        3.838746   -1.302755    0.043258
C        2.561035   -1.840500   -0.100421
H        3.040024    1.986176    0.321327
H        4.992331    0.500002    0.307168
H        4.700912   -1.961608    0.036327
H        2.410661   -2.908024   -0.219422
N        0.414528    1.292185    0.066571
C        0.528806    2.282576   -1.059564
H       -0.337949    2.943106   -1.037485
H        1.441185    2.879421   -0.961121
H        0.553132    1.744328   -2.008929
C        0.348633    2.020897    1.380689
H       -0.516240    2.684204    1.373714
H        0.244633    1.294381    2.188733
H        1.256263    2.611097    1.542909
Cl      -0.150021   -1.680117   -0.271188
Ni      -1.334503    0.333513   -0.172780
C       -3.382661    0.311791   -0.866943
C       -3.168387   -0.829496   -0.128554
H       -3.225196    0.321280   -1.943230
H       -3.952505    1.141928   -0.460325
H       -1.981012    1.620271   -0.073354
H       -2.866207   -1.728270   -0.666101
C       -3.605783   -1.015161    1.297178
H       -3.853031   -0.063968    1.777229
H       -4.501596   -1.650847    1.317441
H       -2.843671   -1.528944    1.893661

31
Ni-H-t_091, G=-752.834582 a.u., freq(imag)=i177.93
C        1.231716   -0.997226   -0.151161
C        1.506941    0.348810    0.044699
C        2.852720    0.708185    0.184580
C        3.848700   -0.267689    0.124452
C        3.520193   -1.611448   -0.075601
C        2.184844   -1.994627   -0.218058
H        3.127529    1.746489    0.339564
H        4.887676    0.025034    0.234388
H        4.299692   -2.364716   -0.121783
H        1.889338   -3.026216   -0.375181
N        0.394603    1.309119    0.091603
C        0.531006    2.310019   -1.017579
H       -0.313272    2.999322   -0.974411
H        1.464503    2.874581   -0.917622
H        0.527382    1.789130   -1.976822
C        0.375049    2.015998    1.414410
H       -0.470693    2.704569    1.431920
H        0.264192    1.282226    2.214914
H        1.302188    2.578987    1.567797
F       -0.111405   -1.350028   -0.289511
Ni      -1.306108    0.290828   -0.140448
C       -3.460013    0.343545   -0.410406
C       -2.952036   -0.943130   -0.314915
H       -3.638459    0.799384   -1.380577
H       -3.983917    0.796070    0.428380
H       -2.109658    1.501721   -0.052837
H       -2.707245   -1.459315   -1.245229
C       -3.049776   -1.796274    0.922773
H       -3.260818   -1.201976    1.817260
H       -3.866528   -2.520576    0.800055
H       -2.136522   -2.378459    1.087947

33
Ni-H-t_092, G=-766.907217 a.u., freq(imag)=i51.07
C        3.261670   -1.990335   -0.151226
C        1.894951   -1.986510   -0.241222
C        0.946275   -0.903260   -0.158466
C        4.155516   -0.903804    0.054083
C        1.300445    0.491020    0.046071
C        3.837314    0.422154    0.209438
C        2.552443    1.030634    0.202739
H        3.732714   -2.965301   -0.250616
H        1.403044   -2.942383   -0.401813
H        5.211029   -1.159889    0.090892
H        4.666682    1.108558    0.356689
O       -0.282314   -1.205212   -0.275758
N        0.122932    1.387985    0.080790
C        0.188223    2.393162   -1.030423
H        0.243281    1.871087   -1.987628
H       -0.719165    2.996055   -1.002149
H        1.061048    3.047846   -0.922427
H        2.583089    2.107742    0.346473
C        0.022349    2.087355    1.403494
H       -0.885725    2.689748    1.405747
H       -0.036611    1.345024    2.201788
H        0.887766    2.738139    1.575357
Ni      -1.515746    0.269827   -0.175887
C       -3.540381   -0.106472   -0.835117
C       -3.063646   -1.210873   -0.170746
H       -3.413068   -0.000151   -1.909931
H       -4.257480    0.563321   -0.371336
H       -2.354852    1.465263   -0.083191
H       -2.542487   -1.973206   -0.745995
C       -3.419297   -1.568947    1.245088
H       -3.867105   -0.727773    1.782692
H       -4.144896   -2.393741    1.238985
H       -2.543553   -1.924443    1.799560

31
Ni-H-t_093, G=-728.447398 a.u., freq(imag)=i41.92
C        3.375739   -1.743228   -0.095784
C        2.025810   -2.037556   -0.252587
C        1.053993   -1.012147   -0.181266
C        1.513131    0.301857    0.051649
C        2.867032    0.594662    0.208815
C        3.810700   -0.431093    0.135604
H        4.105420   -2.547730   -0.154391
H        1.685304   -3.053157   -0.432799
H        3.194093    1.616638    0.387144
H        4.866944   -0.210768    0.257025
O       -0.235908   -1.245446   -0.324195
N        0.448378    1.325555    0.111037
C        0.437325    2.003597    1.437271
H        1.389929    2.518912    1.616205
H       -0.380105    2.726082    1.465740
H        0.287347    1.254816    2.217206
C        0.626223    2.333883   -0.970998
H        1.584761    2.857048   -0.858076
H        0.612012    1.824299   -1.936213
H       -0.191917    3.055224   -0.928881
Ni      -1.255403    0.344874   -0.164881
C       -3.329475    0.124514   -0.742723
C       -2.877121   -1.063381   -0.229738
H       -3.255325    0.342043   -1.805129
H       -3.973854    0.780473   -0.166539
H       -1.977129    1.637523   -0.018038
H       -2.403460   -1.775249   -0.899142
C       -3.159877   -1.555422    1.162908
H       -3.531804   -0.756053    1.812603
H       -3.918152   -2.350604    1.132558
H       -2.255050   -1.985410    1.604798

35
Ni-H-t_094, G=-768.094415 a.u., freq(imag)=i36.88
C       -2.303911    1.843944   -0.212467
C       -1.289887    0.903551   -0.044661
C       -1.577164   -0.463113    0.043214
C       -2.908482   -0.879194   -0.014709
C       -3.933841    0.053440   -0.177706
C       -3.629424    1.409124   -0.280343
H       -2.079240    2.899854   -0.300573
H       -3.156926   -1.931582    0.068565
H       -4.963965   -0.283431   -0.226334
H       -4.420311    2.139827   -0.415781
C       -0.583959   -2.580514   -0.683546
H        0.273963   -3.235122   -0.532476
H       -1.499476   -3.142448   -0.473711
H       -0.600330   -2.234752   -1.718460
C        0.371951    2.621694    0.358173
H        1.416800    2.646206    0.657125
H        0.215915    3.254158   -0.519909
H       -0.255153    2.956392    1.187938
N       -0.456434   -1.399874    0.230587
C       -0.420222   -1.868743    1.655049
H       -1.345980   -2.400984    1.902493
H        0.432790   -2.536087    1.788956
H       -0.317471   -1.006991    2.317329
O        0.061349    1.244960    0.044000
Ni       1.229090   -0.413275   -0.155680
C        3.114898   -0.418600   -1.215134
C        3.023361    0.706706   -0.428335
H        2.749415   -0.420210   -2.239611
H        3.761546   -1.246773   -0.941497
H        1.894109   -1.695095   -0.171938
H        2.609638    1.602615   -0.889293
C        3.754259    0.878349    0.876988
H        4.103157   -0.079539    1.273641
H        4.630789    1.522613    0.725843
H        3.134979    1.362622    1.641498

39
Ni-H-t_095, G=-1074.149987 a.u., freq(imag)=i348.84
C        1.348599   -0.986762   -0.025971
C        1.732073    0.356659    0.100392
C        3.087059    0.682060    0.270438
C        4.055519   -0.316542    0.313763
C        3.670418   -1.652197    0.178006
C        2.327992   -1.986800    0.005819
H        3.385941    1.721975    0.371267
H        5.100946   -0.057934    0.449430
H        4.416921   -2.440096    0.203918
H        2.060753   -3.032116   -0.105808
N       -0.081481   -1.339605   -0.230732
P        0.405386    1.601987    0.016829
C       -0.240523   -1.882737   -1.617910
H        0.381291   -2.773093   -1.768042
H       -1.284963   -2.152539   -1.784643
H        0.055422   -1.120044   -2.341236
C       -0.493267   -2.378394    0.758927
H       -1.528287   -2.658590    0.568409
H        0.123657   -3.279579    0.683170
H       -0.404920   -1.970737    1.767932
C        0.852941    2.758067   -1.344274
H        0.105770    3.555790   -1.398543
H        1.838161    3.204784   -1.176375
H        0.861581    2.225118   -2.299048
C        0.537720    2.621346    1.544275
H        1.530302    3.074652    1.632658
H       -0.213839    3.416070    1.513076
H        0.350179    1.999549    2.423962
Ni      -1.339064    0.316044   -0.165215
C       -3.443113    0.626394   -0.627165
C       -3.242394   -0.632242   -0.075668
H       -3.429100    0.770057   -1.705329
H       -3.967212    1.395177   -0.064068
H       -2.023424    1.623506   -0.259496
H       -3.120263   -1.469928   -0.760548
C       -3.669270   -0.947646    1.338706
H       -3.735052   -0.039665    1.947214
H       -4.664328   -1.413021    1.330246
H       -2.998687   -1.648360    1.844525

33
Ni-H-t_096, G=-1089.862973 a.u., freq(imag)=i54.51
C        3.672334   -1.710291    0.000790
C        2.309923   -1.871567   -0.095185
C        1.225381   -0.930032   -0.085238
C        4.424604   -0.519401    0.145280
C        1.390756    0.494794    0.037377
C        3.929374    0.760245    0.220997
C        2.578648    1.186511    0.171412
H        4.251242   -2.629665   -0.039330
H        1.974069   -2.899997   -0.199258
H        5.503716   -0.634974    0.202301
H        4.656534    1.559986    0.332702
N        0.148663    1.314175    0.021507
C        0.182483    2.271922   -1.137709
H        0.253875    1.704525   -2.067816
H       -0.744296    2.843774   -1.136628
H        1.031048    2.961491   -1.066415
H        2.477205    2.264264    0.254482
C        0.015260    2.066882    1.316709
H       -0.912081    2.637062    1.288612
H       -0.025468    1.353219    2.141998
H        0.855023    2.753580    1.471274
S       -0.332399   -1.617013   -0.230595
Ni      -1.568663    0.270041   -0.190800
C       -3.526092   -0.027272   -0.997726
C       -3.349168   -0.966049   -0.005574
H       -3.272430   -0.257395   -2.030547
H       -4.150174    0.845561   -0.840171
H       -2.301954    1.546496   -0.131849
H       -2.989493   -1.952015   -0.293079
C       -3.896576   -0.840041    1.387685
H       -4.188553    0.187856    1.621058
H       -4.784347   -1.480030    1.485021
H       -3.175182   -1.186093    2.136100

31
Ni-H-t_097, G=-1051.421375 a.u., freq(imag)=i49.49
C        1.390850   -1.007428   -0.088098
C        1.610008    0.370256    0.056877
C        2.905357    0.878405    0.201185
C        4.004427    0.021709    0.202103
C        3.799667   -1.354224    0.057938
C        2.512604   -1.860129   -0.084309
H        3.067559    1.946870    0.313088
H        5.006612    0.424952    0.313647
H        4.647899   -2.034047    0.056925
H        2.351452   -2.928330   -0.195944
N        0.438841    1.280091    0.055052
C        0.556963    2.244503   -1.079833
H       -0.306569    2.910451   -1.072467
H        1.478253    2.834732   -0.998296
H        0.574898    1.684033   -2.016550
C        0.379654    2.023145    1.350026
H       -0.481550    2.691610    1.339014
H        0.269377    1.303253    2.163246
H        1.295665    2.605393    1.509140
S       -0.240439   -1.651075   -0.267235
Ni      -1.318615    0.328223   -0.177156
C       -3.289310    0.178580   -0.954758
C       -3.109459   -0.865959   -0.073963
H       -3.074251    0.052573   -2.013341
H       -3.884297    1.044425   -0.687711
H       -1.966348    1.668677   -0.055350
H       -2.792425   -1.825407   -0.472583
C       -3.625896   -0.871726    1.339439
H       -3.844666    0.140921    1.693266
H       -4.551643   -1.462187    1.396231
H       -2.902811   -1.334370    2.018819

35
Ni-H-t_098, G=-1091.080631 a.u., freq(imag)=i47.01
C        1.476382    0.834652   -0.229185
C        1.616619   -0.545487   -0.043172
C        2.901495   -1.101537   -0.068720
C        4.018750   -0.293701   -0.273969
C        3.870347    1.081168   -0.468180
C        2.597096    1.643754   -0.455373
H        3.042433   -2.168233    0.069834
H        5.006294   -0.743955   -0.290039
H        4.738780    1.709067   -0.639589
H        2.465549    2.707871   -0.627018
N        0.428277   -1.403951    0.160654
C        0.542095   -2.116966    1.477688
H       -0.330437   -2.756390    1.609031
H        1.449924   -2.728091    1.513608
H        0.576441   -1.380429    2.282754
C        0.346679   -2.411412   -0.952317
H       -0.525472   -3.044785   -0.791577
H        0.245872   -1.886473   -1.904166
H        1.247954   -3.032737   -0.980358
S       -0.157981    1.569034   -0.238191
C       -0.190218    2.445957    1.381017
H        0.557372    3.241352    1.369670
H       -1.183114    2.891208    1.483431
H        0.000676    1.755519    2.204102
Ni      -1.310905   -0.398561    0.164536
C       -3.317773   -0.074993    0.872651
C       -3.180754    0.642820   -0.292021
H       -3.123094    0.384994    1.839581
H       -3.862355   -1.012841    0.894121
H       -1.950031   -1.689683    0.395980
H       -2.905925    1.693559   -0.219625
C       -3.654959    0.180250   -1.640075
H       -3.874368   -0.890998   -1.651743
H       -4.573227    0.722419   -1.904305
H       -2.922736    0.404404   -2.424269

25
Ni-H-t_099, G=-1092.585511 a.u., freq(imag)=i89.92
C       -3.295682    1.818836   -0.159834
C       -4.236032    0.773719    0.043338
C       -3.981802   -0.566155    0.215233
C       -1.926594    1.769865   -0.235742
C       -2.726114   -1.225978    0.230244
C       -1.010600    0.661361   -0.138056
C       -1.469775   -0.699090    0.078321
H       -3.727559    2.810328   -0.272057
H       -5.279367    1.076731    0.064559
H       -4.840364   -1.216120    0.358483
H       -1.404092    2.708911   -0.398395
H       -2.772012   -2.301380    0.383018
O        0.227363    0.914506   -0.249042
Cl      -0.134607   -1.873693    0.155930
Ni       1.621367   -0.429297   -0.157568
C        3.540796    0.029703   -0.913105
C        3.081073    1.057882   -0.104945
H        3.322236    0.017346   -1.978993
H        4.346727   -0.620659   -0.586530
H        2.579082   -1.524030   -0.060688
H        2.496901    1.851181   -0.568494
C        3.566577    1.308145    1.293942
H        4.071661    0.435614    1.718017
H        4.280179    2.143854    1.281313
H        2.746658    1.605565    1.956825

25
Ni-H-t_100, G=-732.220523 a.u., freq(imag)=i106.65
C       -3.366390    1.576094   -0.155535
C       -4.211808    0.456211    0.073776
C       -3.852780   -0.858537    0.263962
C       -1.996987    1.653782   -0.249343
C       -2.546537   -1.410826    0.275879
C       -1.006291    0.620794   -0.145155
C       -1.366434   -0.755611    0.098159
H       -3.887925    2.522549   -0.275905
H       -5.275999    0.673710    0.101626
H       -4.656380   -1.570962    0.425946
H       -1.559953    2.632021   -0.431822
H       -2.460920   -2.481719    0.444322
O        0.224678    0.911700   -0.267694
F       -0.237368   -1.555668    0.159500
Ni       1.538963   -0.516093   -0.133913
C        3.458958   -0.267734   -0.911556
C        3.113068    0.818523   -0.113263
H        3.226878   -0.273053   -1.974962
H        4.213429   -0.979182   -0.589640
H        2.398544   -1.677529    0.030384
H        2.604552    1.658896   -0.583993
C        3.650095    1.046044    1.269977
H        4.071802    0.135564    1.704954
H        4.445283    1.803411    1.223271
H        2.879223    1.441866    1.940045

29
Ni-H-t_101, G=-747.491751 a.u., freq(imag)=i83.48
C        3.282343   -1.859217   -0.111814
C        4.166660   -0.767711    0.059217
C        3.836692    0.562309    0.187160
C        1.909557   -1.870125   -0.193082
C        2.558246    1.172411    0.181029
C        0.958593   -0.802600   -0.134723
C        1.315476    0.600656    0.043305
H        3.757129   -2.834236   -0.190812
H        5.224647   -1.011938    0.093435
H        4.664116    1.255582    0.311535
H        1.426388   -2.834328   -0.326914
H        2.583764    2.249397    0.302458
O        0.169363    1.372094    0.062103
O       -0.276247   -1.094861   -0.244572
C        0.251655    2.813378    0.243650
H        0.715258    3.034581    1.208016
H        0.817097    3.254389   -0.580804
H       -0.776638    3.161967    0.228017
Ni      -1.535700    0.356910   -0.175597
C       -3.521970    0.052975   -0.856792
C       -3.087207   -1.037273   -0.121703
H       -3.365671    0.099430   -1.932289
H       -4.263835    0.736889   -0.456001
H       -2.403250    1.532055   -0.105435
H       -2.581457   -1.843326   -0.650042
C       -3.511993   -1.323908    1.290630
H       -3.937365   -0.443327    1.780918
H       -4.277053   -2.112647    1.282541
H       -2.676757   -1.701210    1.890568

27
Ni-H-t_102, G=-974.944158 a.u., freq(imag)=i40.12
C        3.368618   -1.937716   -0.048125
C        2.022625   -2.160287   -0.110084
C        1.115181   -1.048570   -0.059899
C        1.698506    0.317676    0.054699
C        3.122947    0.485355    0.113290
C        3.929624   -0.611870    0.062948
H        4.050722   -2.782519   -0.083039
H        1.602035   -3.156472   -0.193703
H        3.548253    1.480590    0.193311
H        5.008228   -0.501282    0.104332
O       -0.142714   -1.213255   -0.108890
C        1.009303    3.207631    0.203085
H        2.068538    3.282855    0.459524
H        0.831053    3.693051   -0.764218
H        0.409591    3.729872    0.955864
P        0.450855    1.474137    0.107476
Ni      -1.360252    0.347473   -0.158485
C       -3.295798   -0.139582   -1.068012
C       -3.039745   -1.092924   -0.118185
H       -2.953530   -0.267723   -2.093597
H       -4.007642    0.660621   -0.889568
H       -2.108369    1.600035   -0.196504
H       -2.460255   -1.967556   -0.408997
C       -3.626190   -1.104357    1.262382
H       -4.137257   -0.168310    1.504440
H       -4.354650   -1.923862    1.334303
H       -2.861183   -1.306693    2.021796

33
Ni-H-t_103, G=-1053.548429 a.u., freq(imag)=i34.71
C        3.194090   -2.283577   -0.131860
C        1.831605   -2.182244   -0.214080
C        0.969637   -1.022874   -0.142862
C        4.174269   -1.265868    0.049234
C        1.443244    0.344308    0.034253
C        3.972040    0.084467    0.183747
C        2.735832    0.790863    0.173581
H        3.591136   -3.292393   -0.216951
H        1.270956   -3.102737   -0.355220
H        5.205002   -1.609403    0.083166
H        4.857240    0.701557    0.313251
O       -0.279348   -1.247020   -0.247001
C        0.364642    2.769854   -1.264855
H        0.379826    2.273466   -2.238966
H       -0.441429    3.509989   -1.268572
H        1.317925    3.283425   -1.103214
H        2.853190    1.866720    0.297754
C        0.161661    2.478243    1.633442
H       -0.648770    3.212444    1.674100
H        0.052511    1.798365    2.482760
H        1.119631    3.003010    1.708341
P        0.017182    1.539882    0.057930
Ni      -1.624238    0.167548   -0.202608
C       -3.623120   -0.446743   -0.908050
C       -3.130247   -1.450420   -0.123978
H       -3.433159   -0.425784   -1.979085
H       -4.367483    0.250071   -0.535507
H       -2.453649    1.375307   -0.146710
H       -2.522545   -2.222193   -0.592653
C       -3.508943   -1.677027    1.312583
H       -4.055872   -0.827322    1.731924
H       -4.150157   -2.565790    1.385915
H       -2.626903   -1.876035    1.932831

23
Ni-H-t_104, G=-991.890547 a.u., freq(imag)=i47.01
C       -1.230099    0.786141   -0.088084
C       -1.660124   -0.648242    0.102937
C       -3.052933   -0.950333    0.192678
C       -3.960393    0.066741    0.104915
C       -3.553090    1.450298   -0.081618
C       -2.245974    1.809407   -0.178673
H       -3.365873   -1.980273    0.329129
H       -5.021926   -0.150811    0.173243
H       -4.329245    2.207210   -0.144259
H       -1.924799    2.835727   -0.318966
O       -0.007971    1.042505   -0.157925
S       -0.448617   -1.795000    0.199636
Ni       1.288052   -0.458832   -0.129135
C        3.201222    0.013966   -1.066918
C        2.919751    0.991569   -0.145121
H        2.860616    0.101257   -2.097195
H        3.937219   -0.758402   -0.864939
H        2.105560   -1.659528   -0.124389
H        2.337136    1.852598   -0.470243
C        3.509793    1.059213    1.232611
H        4.029834    0.137326    1.506926
H        4.231450    1.887182    1.270634
H        2.747302    1.282429    1.988688

25
Ni-H-t_105, G=-1030.838799 a.u., freq(imag)=i29.19
C       -3.253757    1.794768   -0.195052
C       -4.187657    0.769141    0.010843
C       -3.912723   -0.578947    0.198399
C       -1.873230    1.729976   -0.262791
C       -2.678018   -1.239588    0.228312
C       -0.973778    0.629578   -0.152405
C       -1.370165   -0.764745    0.080180
H       -3.672522    2.791674   -0.320369
H       -5.234368    1.062420    0.025613
H       -4.776662   -1.224442    0.344570
H       -1.348400    2.667107   -0.432189
H       -2.740252   -2.313103    0.394358
O        0.273733    0.894118   -0.267346
S       -0.064886   -1.909428    0.175774
Ni       1.585812   -0.508115   -0.127526
C        3.655170   -0.083379   -0.631986
C        3.023919    1.066362   -0.230787
H        3.677575   -0.379204   -1.677120
H        4.338588   -0.609233    0.027635
H        2.442531   -1.695172    0.012591
H        2.518994    1.670678   -0.981396
C        3.171408    1.688428    1.132192
H        3.603961    0.987081    1.853163
H        3.827319    2.568897    1.077526
H        2.201797    2.028864    1.511291

29
Ni-H-t_106, G=-1070.479776 a.u., freq(imag)=i50.85
C        3.244602   -1.996149   -0.409056
C        4.192771   -1.015140   -0.006021
C        3.948732    0.272081    0.405436
C        1.878864   -1.916907   -0.483046
C        2.696001    0.931726    0.526490
C        0.978155   -0.827893   -0.184542
C        1.424179    0.487177    0.251342
H        3.669458   -2.954248   -0.698738
H        5.232607   -1.330711   -0.026275
H        4.812256    0.870570    0.682532
H        1.346750   -2.802661   -0.820311
H        2.763918    1.952278    0.898626
O       -0.262709   -1.062206   -0.324422
S        0.059763    1.646919    0.554371
C        0.262259    2.847664   -0.830060
H        0.232439    2.339327   -1.794253
H       -0.577120    3.541053   -0.744620
H        1.200621    3.389881   -0.699929
Ni      -1.608053    0.305047   -0.035309
C       -3.595659   -0.100755   -0.798857
C       -3.082214   -1.240286   -0.227223
H       -3.438364    0.116509   -1.852990
H       -4.358444    0.486286   -0.296834
H       -2.508084    1.439549    0.176003
H       -2.500861   -1.913443   -0.854341
C       -3.453896   -1.746955    1.137514
H       -3.965538   -0.986173    1.734263
H       -4.127284   -2.608693    1.032435
H       -2.574188   -2.101288    1.686654

23
Ni-H-t_107, G=-1054.134578 a.u., freq(imag)=i143.43
C       -1.553526    0.634072   -0.098170
C       -1.493610   -0.760709    0.102134
C       -2.752160   -1.391234    0.272029
C       -3.935641   -0.664081    0.241088
C       -3.936145    0.723389    0.040404
C       -2.720675    1.385105   -0.132339
H       -2.752211   -2.465771    0.428523
H       -4.879620   -1.186302    0.375784
H       -4.865974    1.282844    0.017188
H       -2.679339    2.458235   -0.291574
O       -0.374486   -1.450719    0.140389
Cl       0.036563    1.429313   -0.316931
Ni       1.250362   -0.595931   -0.106510
C        3.320380   -0.853688   -0.544494
C        3.045756    0.462482   -0.212295
H        3.322580   -1.181198   -1.580358
H        3.847393   -1.500228    0.152125
H        1.867549   -1.908201    0.002733
H        2.838763    1.157718   -1.025582
C        3.391260    1.070037    1.124950
H        3.527185    0.300324    1.891500
H        4.327553    1.640533    1.048064
H        2.616473    1.763318    1.468750

23
Ni-H-t_108, G=-693.767693 a.u., freq(imag)=i75.67
C       -1.295114    0.637951   -0.080633
C       -1.441273   -0.750557    0.030087
C       -2.773848   -1.203693    0.136552
C       -3.833784   -0.297056    0.124718
C       -3.621369    1.082013    0.008606
C       -2.312349    1.566825   -0.098725
H       -2.943594   -2.272518    0.224449
H       -4.849606   -0.674957    0.207901
H       -4.457259    1.774112    0.001913
H       -2.090098    2.625397   -0.190929
O       -0.393266   -1.560254    0.024844
F        0.045734    1.055484   -0.183642
Ni       1.226252   -0.690646   -0.071997
C        3.362580   -0.577020    0.209215
C        2.934725    0.590691   -0.368595
H        3.796409   -1.373293   -0.385412
H        3.500074   -0.655957    1.285475
H        1.807131   -2.009531   -0.049171
H        2.973740    0.670065   -1.455798
C        2.737822    1.880154    0.387953
H        2.593120    1.704198    1.458844
H        3.635594    2.502062    0.267741
H        1.889612    2.455335    0.009846

27
Ni-H-t_109, G=-709.027494 a.u., freq(imag)=i52.61
C        2.082129   -1.885303   -0.215317
C        1.090102   -0.888781   -0.162457
C        1.535567    0.436804    0.040433
C        2.869140    0.783597    0.187018
C        3.833366   -0.233356    0.128570
C        3.431322   -1.554859   -0.071832
H        1.765511   -2.912496   -0.371092
H        3.172318    1.813792    0.342754
H        4.883924    0.016762    0.240103
H        4.178385   -2.343460   -0.117226
O       -0.203540   -1.135257   -0.291172
O        0.457887    1.346845    0.074576
C        0.737319    2.729082    0.313355
H       -0.222389    3.240398    0.307113
H        1.226977    2.849304    1.285793
H        1.382722    3.121451   -0.479865
Ni      -1.253218    0.430370   -0.154399
C       -3.316013    0.300726   -0.663165
C       -2.843400   -0.915657   -0.211339
H       -3.296777    0.550098   -1.720787
H       -3.965505    0.912974   -0.045244
H       -2.015058    1.699683   -0.022157
H       -2.416196   -1.607100   -0.932407
C       -3.105012   -1.471835    1.161713
H       -3.431340   -0.696559    1.863038
H       -3.891460   -2.238250    1.110871
H       -2.202903   -1.952173    1.553183

31
Ni-H-t_110, G=-1015.089528 a.u., freq(imag)=i39.92
C        3.255530   -2.162699   -0.076360
C        1.882242   -2.303970   -0.214935
C        1.029996   -1.170601   -0.158666
C        1.646933    0.098081    0.041339
C        3.037533    0.221695    0.179840
C        3.851218   -0.904561    0.122468
H        3.885386   -3.048648   -0.122824
H        1.428557   -3.278870   -0.368778
H        3.483909    1.203381    0.332352
H        4.928127   -0.814522    0.229014
O       -0.274748   -1.294666   -0.288169
C        0.618016    2.359583    1.655884
H        1.635843    2.752617    1.754592
H       -0.094012    3.190044    1.683640
H        0.412192    1.693375    2.498081
C        0.866418    2.664375   -1.210216
H        1.879160    3.050652   -1.051073
H        0.817960    2.191784   -2.195008
H        0.154260    3.494876   -1.184419
P        0.421949    1.422301    0.079161
Ni      -1.380595    0.268264   -0.205428
C       -3.439301   -0.143504   -0.874690
C       -3.008623   -1.220565   -0.157107
H       -3.268044   -0.078016   -1.946658
H       -4.112269    0.593389   -0.448095
H       -2.065639    1.585506   -0.114066
H       -2.452315   -2.002011   -0.667133
C       -3.363325   -1.488173    1.279435
H       -3.828594   -0.618177    1.754501
H       -4.066832   -2.330146    1.343279
H       -2.472094   -1.771786    1.850578

25
Ni-H-t_111, G=-1030.829080 a.u., freq(imag)=i61.34
C       -3.728876    1.274091    0.007634
C       -4.379695    0.057675    0.163123
C       -3.781207   -1.207460    0.248281
C       -2.358956    1.544183   -0.103694
C       -2.442544   -1.553187    0.200730
C       -1.241955    0.699733   -0.099713
C       -1.268026   -0.760324    0.048924
H       -4.368973    2.153249   -0.035415
H       -5.464560    0.086575    0.227171
H       -4.466659   -2.043987    0.371100
H       -2.111145    2.596987   -0.218084
H       -2.206882   -2.610781    0.289974
O       -0.158410   -1.403274    0.045300
S        0.330218    1.403650   -0.282480
Ni       1.507825   -0.559062   -0.153464
C        3.479062   -0.498542   -0.886098
C        3.292393    0.574533   -0.036889
H        3.295116   -0.402640   -1.953726
H        4.061460   -1.361063   -0.581675
H        2.123206   -1.891401    0.005528
H        3.003158    1.528745   -0.470364
C        3.786183    0.613339    1.385147
H        3.990011   -0.391853    1.767061
H        4.715187    1.198318    1.443570
H        3.056511    1.095129    2.044466

27
Ni-H-t_112, G=-1032.025335 a.u., freq(imag)=i44.11
C        1.641010    0.300289    0.268028
C        1.099694   -0.911090   -0.234679
C        2.027218   -1.946274   -0.517821
C        3.385479   -1.766803   -0.293048
C        3.892128   -0.563089    0.223770
C        3.007076    0.471368    0.513349
H        1.639367   -2.881870   -0.910218
H        4.070209   -2.581799   -0.516816
H        4.955941   -0.442040    0.403559
H        3.369479    1.409551    0.927636
O       -0.190449   -1.072908   -0.426634
S        0.433100    1.572708    0.625906
C        0.640857    2.725132   -0.796745
H       -0.138469    3.486262   -0.714969
H        1.626034    3.191638   -0.726534
H        0.544593    2.185029   -1.739726
Ni      -1.342494    0.376994    0.010568
C       -3.388025    0.141534   -0.659321
C       -2.873098   -1.084373   -0.322365
H       -3.302345    0.525875   -1.672667
H       -4.084888    0.660414   -0.008926
H       -2.139669    1.579955    0.356705
H       -2.340162   -1.652602   -1.079375
C       -3.154240   -1.801926    0.968854
H       -3.587872   -1.135835    1.721987
H       -3.861230   -2.625009    0.792892
H       -2.235766   -2.244080    1.369004

27
Ni-H-t_113, G=-1093.771727 a.u., freq(imag)=i116.86
C        3.979939    0.257954    0.369287
C        2.855867    1.085953    0.310706
C        1.603164    0.530725    0.046851
C        1.510765   -0.849874   -0.144144
C        2.620215   -1.682566   -0.088030
C        3.869803   -1.117046    0.170503
H        4.947828    0.703029    0.575413
H        2.970074    2.149892    0.474609
H        2.506945   -2.750098   -0.243438
H        4.746672   -1.753801    0.217424
O        0.430471    1.283490   -0.035838
C        0.571809    2.734878    0.004608
H       -0.417769    3.136727   -0.191046
H        0.918562    3.040148    0.994284
H        1.270536    3.047922   -0.773819
Cl      -0.084276   -1.560502   -0.466549
Ni      -1.349364    0.408008   -0.151102
C       -3.402073    0.452710   -0.697712
C       -3.136344   -0.714693   -0.000446
H       -3.313730    0.489331   -1.781647
H       -3.974283    1.255456   -0.241087
H       -2.034946    1.649053    0.115737
H       -2.874747   -1.598901   -0.582066
C       -3.498749   -0.942869    1.438891
H       -3.707330   -0.006972    1.964722
H       -4.400495   -1.569458    1.483119
H       -2.712567   -1.486984    1.973616

27
Ni-H-t_114, G=-733.409643 a.u., freq(imag)=i99.51
C        3.886723   -0.078901    0.108916
C        2.867736    0.879863    0.169475
C        1.544637    0.461521    0.055447
C        1.290665   -0.895469   -0.114655
C        2.271327   -1.860214   -0.177564
C        3.599281   -1.432841   -0.062137
H        4.917388    0.248236    0.197331
H        3.115695    1.925872    0.302478
H        2.005558   -2.903061   -0.312532
H        4.400730   -2.162098   -0.107760
O        0.423697    1.288514    0.098796
F       -0.054238   -1.257475   -0.224603
C        0.637193    2.710757    0.318629
H       -0.352054    3.159359    0.343186
H        1.146865    2.854576    1.273964
H        1.223288    3.120041   -0.507348
Ni      -1.302349    0.382412   -0.167868
C       -3.348581    0.275558   -0.792199
C       -2.931359   -0.899895   -0.190422
H       -3.255350    0.419353   -1.866021
H       -4.021825    0.956049   -0.277464
H       -2.090820    1.591993   -0.123402
H       -2.507824   -1.673770   -0.833316
C       -3.290327   -1.312421    1.209016
H       -3.657339   -0.473066    1.806506
H       -4.082449   -2.072861    1.165120
H       -2.441293   -1.776752    1.723592

35
Ni-H-t_115, G=-1054.721216 a.u., freq(imag)=i31.52
C       -2.879387   -1.505739    0.012840
C       -1.651844   -0.844170    0.034023
C       -1.586362    0.558641    0.041347
C       -2.783255    1.288481    0.042304
C       -4.017073    0.641056    0.028147
C       -4.056481   -0.752562    0.009995
H       -2.943915   -2.585738   -0.006010
H       -2.749752    2.374545    0.050326
H       -4.936432    1.217262    0.026081
H       -5.010125   -1.270987   -0.008160
C        0.159555    2.343892    1.574844
H        1.109830    2.887165    1.603648
H       -0.658574    3.069837    1.618946
H        0.103437    1.692542    2.451541
C       -0.497597   -2.986132    0.229074
H        0.528224   -3.319695    0.347117
H       -1.080175   -3.211965    1.124984
H       -0.946019   -3.443473   -0.656156
C        0.041987    2.571614   -1.324994
H       -0.749595    3.313174   -1.178040
H        1.003311    3.094841   -1.361043
H       -0.117754    2.067858   -2.282525
O       -0.430898   -1.541379    0.053318
P        0.065967    1.328578    0.037198
Ni       1.318295   -0.617941   -0.243872
C        3.111319   -0.190324   -1.242444
C        3.229356    0.323015    0.035342
H        2.748992    0.431010   -2.059283
H        3.616451   -1.107123   -1.526426
H        1.963918   -1.928485   -0.446093
H        2.975908    1.369360    0.193253
C        3.962154   -0.351436    1.158130
H        4.163233   -1.403701    0.941524
H        4.920915    0.161746    1.316635
H        3.409308   -0.281511    2.101935

29
Ni-H-t_116, G=-1070.449775 a.u., freq(imag)=i69.88
C        3.701022   -1.554284    0.086061
C        4.427803   -0.352758   -0.027778
C        3.905236    0.921820   -0.097021
C        2.333728   -1.750633    0.109452
C        2.556539    1.333006   -0.044986
C        1.237209   -0.843193    0.039045
C        1.390087    0.593135    0.048318
H        4.296245   -2.462003    0.146663
H        5.510024   -0.441982   -0.062122
H        4.620493    1.734370   -0.191517
H        2.018403   -2.788366    0.178831
H        2.432581    2.407769   -0.098642
O        0.184083    1.265368    0.135210
C        0.173677    2.696162    0.440381
H        0.828988    2.887532    1.292458
H        0.481595    3.263570   -0.440781
H       -0.856548    2.925637    0.692413
S       -0.321731   -1.551271   -0.037352
Ni      -1.568475    0.344623   -0.212639
C       -3.422943    0.074556   -1.165656
C       -3.359208   -0.796498   -0.089552
H       -3.085087   -0.237634   -2.151879
H       -4.058681    0.953153   -1.135785
H       -2.288074    1.622237   -0.327249
H       -3.004836   -1.808651   -0.274621
C       -4.043653   -0.562101    1.226210
H       -4.323349    0.486341    1.362684
H       -4.958434   -1.169924    1.265294
H       -3.417964   -0.879374    2.067249

27
Ni-H-t_117, G=-1032.004842 a.u., freq(imag)=i72.54
C        4.007804    0.183903    0.207752
C        2.898382    1.035117    0.199534
C        1.624701    0.491039    0.048731
C        1.413993   -0.890343   -0.091337
C        2.546929   -1.719378   -0.077669
C        3.829004   -1.191837    0.068419
H        5.001754    0.605685    0.323542
H        3.047287    2.102458    0.309990
H        2.402680   -2.790426   -0.184588
H        4.687404   -1.857959    0.074102
O        0.462054    1.284534    0.029196
C        0.635576    2.707417    0.158435
H       -0.359503    3.138260    0.102763
H        1.097710    2.940808    1.122832
H        1.260051    3.080553   -0.659333
S       -0.214282   -1.550260   -0.271028
Ni      -1.312937    0.418518   -0.157818
C       -3.270090    0.372796   -0.887841
C       -3.068301   -0.731453   -0.071385
H       -3.088246    0.308532   -1.958214
H       -3.886293    1.203518   -0.561944
H       -1.981371    1.740208    0.004675
H       -2.781487   -1.667317   -0.542823
C       -3.577369   -0.825868    1.341948
H       -3.757929    0.164168    1.772977
H       -4.524098   -1.384873    1.359729
H       -2.867432   -1.362587    1.978534

31
Ni-H-t_118, G=-1071.661633 a.u., freq(imag)=i74.49
C        3.909047    0.515376    0.623649
C        2.801543    1.283039    0.248494
C        1.586651    0.646219    0.006378
C        1.476339   -0.745795    0.141451
C        2.588309   -1.497931    0.528835
C        3.810691   -0.867839    0.763875
H        4.852607    1.016651    0.815103
H        2.902885    2.357555    0.162135
H        2.488526   -2.572311    0.649774
H        4.673493   -1.452927    1.064081
O        0.430322    1.335821   -0.373163
C        0.566455    2.744351   -0.714596
H       -0.390942    3.043207   -1.131518
H        0.786948    3.323319    0.185375
H        1.358540    2.856496   -1.458076
S       -0.103091   -1.543203   -0.137212
C       -0.014192   -1.963083   -1.929795
H       -0.970436   -2.419120   -2.198398
H        0.161272   -1.069809   -2.531406
H        0.787324   -2.688865   -2.079652
Ni      -1.337138    0.460207   -0.142166
C       -3.416854    0.290628   -0.504777
C       -3.091759   -0.546381    0.546960
H       -3.416528   -0.075546   -1.529840
H       -3.949266    1.221021   -0.335531
H       -1.984809    1.764860   -0.119163
H       -2.868883   -1.587673    0.322614
C       -3.318422   -0.216346    1.994006
H       -3.485961    0.852660    2.151364
H       -4.204929   -0.760383    2.348614
H       -2.479957   -0.543697    2.618998

31
Ni-H-t_119, G=-1399.840468 a.u., freq(imag)=i26.03
C        4.112561   -0.314561    0.184693
C        3.081636    0.623810    0.189624
C        1.741151    0.224363    0.052106
C        1.495988   -1.144052   -0.087618
C        2.500791   -2.103469   -0.097006
C        3.822222   -1.673060    0.041673
H        5.141221    0.014226    0.291899
H        3.321776    1.677602    0.300976
H        2.263781   -3.155834   -0.208941
H        4.622427   -2.406456    0.037071
P        0.349914    1.420573    0.050586
C        0.715333    2.620047   -1.292656
H       -0.052443    3.399349   -1.292329
H        1.696888    3.083032   -1.150958
H        0.695667    2.110681   -2.260012
C        0.498140    2.373538    1.614689
H       -0.271103    3.151150    1.631997
H        0.343209    1.709821    2.469709
H        1.483631    2.842180    1.698600
Cl      -0.190984   -1.725554   -0.267129
Ni      -1.480249    0.253793   -0.194980
C       -3.561084    0.098858   -0.879302
C       -3.324485   -1.004417   -0.107198
H       -3.403329    0.076056   -1.955543
H       -4.100456    0.955567   -0.486297
H       -2.010349    1.599575   -0.094674
H       -2.984845   -1.912522   -0.606817
C       -3.717194   -1.141073    1.337237
H       -4.011043   -0.181849    1.773157
H       -4.570128   -1.828504    1.416885
H       -2.910278   -1.574362    1.939662

33
Ni-H-t_120, G=-1376.508512 a.u., freq(imag)=i55.76
C        3.924563   -1.688960    0.113956
C        2.570676   -1.922951    0.057074
C        1.455897   -1.017174    0.008067
C        4.631907   -0.458848    0.139773
C        1.577954    0.420053    0.007667
C        4.101178    0.808300    0.110965
C        2.731426    1.178508    0.050406
H        4.545791   -2.580910    0.143307
H        2.280871   -2.970461    0.047722
H        5.715211   -0.535537    0.186687
H        4.805392    1.635772    0.136969
C        0.077214    2.405148   -1.554739
H        0.135487    1.784972   -2.453574
H       -0.827886    3.016197   -1.616764
H        0.950827    3.063035   -1.510967
H        2.583482    2.256913    0.036719
C       -0.018507    2.479867    1.370299
H       -0.927639    3.087520    1.341935
H       -0.016506    1.906963    2.301819
H        0.853122    3.141483    1.349912
S       -0.084163   -1.779442   -0.056907
P       -0.055508    1.329977   -0.066529
Ni      -1.637859   -0.118200   -0.100247
C       -3.222632   -1.553289   -0.498988
C       -3.750401   -0.806420    0.517745
H       -2.713930   -2.490470   -0.295540
H       -3.507677   -1.364462   -1.532968
H       -2.412489    1.141911   -0.148154
H       -3.521839   -1.111410    1.540872
C       -4.832193    0.226314    0.370189
H       -4.934136    0.569606   -0.662603
H       -5.783039   -0.233058    0.674906
H       -4.668252    1.089674    1.020609

31
Ni-H-t_121, G=-1338.069456 a.u., freq(imag)=i18.06
C        4.135108   -0.279400    0.227673
C        3.097539    0.649060    0.194202
C        1.768250    0.224877    0.056805
C        1.453812   -1.147866   -0.049028
C        2.515115   -2.073587   -0.013992
C        3.831235   -1.642568    0.121947
H        5.164469    0.050429    0.333816
H        3.325066    1.710472    0.275069
H        2.292653   -3.133512   -0.094100
H        4.632450   -2.377291    0.146659
P        0.339831    1.353810   -0.001588
C        0.685587    2.540809   -1.370652
H       -0.102629    3.298568   -1.400397
H        1.657341    3.028254   -1.237247
H        0.686619    2.000161   -2.321191
C        0.449872    2.397924    1.515236
H       -0.338774    3.155336    1.491993
H        0.303013    1.767127    2.396328
H        1.426173    2.888965    1.588218
S       -0.220065   -1.714267   -0.220893
Ni      -1.462186    0.186427   -0.220703
C       -3.380567   -0.335444   -1.073049
C       -3.274895   -1.051657    0.087733
H       -3.052562   -0.761294   -2.018187
H       -3.954668    0.583665   -1.121531
H       -2.076942    1.555685   -0.167371
H       -2.866390   -2.058559    0.043342
C       -3.881544   -0.641811    1.401089
H       -4.214298    0.400354    1.384335
H       -4.747227   -1.280127    1.628348
H       -3.166578   -0.769078    2.221902

35
Ni-H-t_122, G=-1377.728545 a.u., freq(imag)=i31.47
C        4.147660   -0.268218   -0.207669
C        3.148138    0.679524    0.012440
C        1.795923    0.306705   -0.008915
C        1.468998   -1.037776   -0.253031
C        2.467326   -1.986897   -0.492540
C        3.807394   -1.598687   -0.463093
H        5.190345    0.033447   -0.189743
H        3.427740    1.713031    0.197948
H        2.200934   -3.017503   -0.707368
H        4.583864   -2.334283   -0.649020
P        0.428409    1.505294    0.232025
C        0.798250    2.910391   -0.895317
H        0.053307    3.696352   -0.740396
H        1.795092    3.321107   -0.707430
H        0.740157    2.575437   -1.934678
C        0.629509    2.198543    1.925199
H       -0.125763    2.973342    2.087514
H        0.487678    1.412865    2.672310
H        1.624992    2.635779    2.052887
S       -0.257914   -1.579528   -0.279105
C       -0.382962   -2.338325    1.393903
H       -0.191991   -1.599275    2.173580
H       -1.391811   -2.740910    1.496357
H        0.338236   -3.155312    1.458345
Ni      -1.416953    0.413802   -0.177482
C       -3.441507    0.769800   -0.898803
C       -3.310408   -0.578516   -0.656924
H       -3.236808    1.185194   -1.882145
H       -4.003207    1.405226   -0.219329
H       -1.891922    1.800215   -0.081105
H       -2.993555   -1.216295   -1.481361
C       -3.938701   -1.262358    0.531170
H       -4.076489   -0.577245    1.373708
H       -4.929204   -1.641131    0.244926
H       -3.364151   -2.128571    0.871283

25
Ni-H-t_123, G=-1415.544541 a.u., freq(imag)=i60.84
C       -3.729198    1.549628   -0.001520
C       -4.517090    0.383075    0.141487
C       -4.072371   -0.917714    0.223865
C       -2.360937    1.686824   -0.094311
C       -2.738600   -1.384457    0.183336
C       -1.296237    0.724140   -0.082265
C       -1.559662   -0.681255    0.050655
H       -4.284973    2.482947   -0.044713
H       -5.591714    0.536710    0.192558
H       -4.826208   -1.692185    0.333646
H       -2.006724    2.708691   -0.198302
H       -2.631286   -2.462759    0.268201
S        0.278833    1.378964   -0.234049
Cl      -0.131721   -1.751540    0.048634
Ni       1.691702   -0.428644   -0.178077
C        3.595055   -0.074588   -0.995659
C        3.396789    0.825540    0.038854
H        3.314457    0.182056   -2.015472
H        4.270070   -0.916833   -0.882484
H        2.493002   -1.654891   -0.086973
H        2.990213    1.804877   -0.209100
C        3.987294    0.678874    1.410910
H        4.326716   -0.342156    1.605478
H        4.850695    1.353018    1.499966
H        3.275758    0.974909    2.189255

29
Ni-H-t_124, G=-1393.440215 a.u., freq(imag)=i45.71
C        3.691629   -1.747431   -0.225092
C        4.492224   -0.627478    0.107509
C        4.059720    0.639168    0.427522
C        2.321635   -1.854553   -0.312608
C        2.727402    1.113596    0.494616
C        1.275520   -0.890799   -0.118065
C        1.524491    0.484563    0.230462
H        4.238532   -2.662042   -0.440598
H        5.566084   -0.795111    0.115722
H        4.823709    1.372616    0.670699
H        1.952383   -2.839372   -0.586246
H        2.647820    2.151767    0.810305
S       -0.314019   -1.501532   -0.327943
S        0.059146    1.535871    0.478330
C        0.275421    2.802218   -0.841775
H        0.298791    2.332004   -1.825279
H       -0.593359    3.458066   -0.759246
H        1.186185    3.374041   -0.655986
Ni      -1.673673    0.307283   -0.085398
C       -3.609854   -0.005088   -0.958862
C       -3.412580   -1.014279   -0.044900
H       -3.328163   -0.137232   -2.001526
H       -4.261898    0.833104   -0.736902
H       -2.419650    1.574610    0.046193
H       -2.994465   -1.954151   -0.401847
C       -3.975764   -1.021834    1.346966
H       -4.324742   -0.031564    1.652853
H       -4.827397   -1.715073    1.386292
H       -3.242086   -1.383513    2.075889

23
Ni-H-t_125, G=-1377.119606 a.u., freq(imag)=i295.95
C        2.653526   -1.590088   -0.139934
C        1.582676   -0.702939   -0.099329
C        1.702859    0.679291    0.082446
C        3.025738    1.153878    0.228900
C        4.118142    0.294757    0.192753
C        3.942239   -1.081536    0.008673
H        2.480998   -2.651709   -0.285150
H        3.173559    2.220064    0.372454
H        5.118910    0.701739    0.309338
H        4.794844   -1.752933   -0.019808
S        0.351003    1.816870    0.140319
Cl      -0.062205   -1.383095   -0.295727
Ni      -1.395257    0.488686   -0.120475
C       -3.501152    0.683579   -0.413837
C       -3.133295   -0.647707   -0.245243
H       -3.628515    1.100206   -1.409160
H       -4.020535    1.211843    0.382490
H       -2.123872    1.752924   -0.036107
H       -2.959952   -1.240196   -1.143959
C       -3.382962   -1.411608    1.033786
H       -3.460166   -0.737492    1.893323
H       -4.324607   -1.974374    0.961972
H       -2.588636   -2.136340    1.240892

27
Ni-H-t_126, G=-1355.001581 a.u., freq(imag)=i71.99
C       -1.592229    0.588570   -0.256192
C       -1.755743   -0.746355    0.159242
C       -3.075917   -1.231921    0.254956
C       -4.164253   -0.422641   -0.055190
C       -3.979069    0.899003   -0.478020
C       -2.684204    1.401529   -0.580997
H       -3.232217   -2.259187    0.571021
H       -5.169323   -0.829290    0.024151
H       -4.829874    1.523494   -0.733547
H       -2.513970    2.420486   -0.919032
S        0.065765    1.269785   -0.357034
S       -0.399841   -1.815167    0.557696
C        0.165010    2.080086    1.292406
H        0.018261    1.336326    2.077590
H        1.151572    2.538706    1.386599
H       -0.602976    2.854544    1.348620
Ni       1.350348   -0.633138   -0.088378
C        3.292337   -0.914404   -0.917473
C        3.138134    0.423169   -0.607917
H        3.030866   -1.298918   -1.899752
H        3.942790   -1.548729   -0.322511
H        1.963237   -1.940137    0.150943
H        2.773169    1.091738   -1.385387
C        3.819112    1.064732    0.576142
H        4.058211    0.325621    1.347683
H        4.758997    1.539947    0.261144
H        3.207659    1.848754    1.034747

27
Ni-H-t_127, G=-1416.765988 a.u., freq(imag)=i49.91
C        2.629227   -1.803171    0.147520
C        1.566131   -0.916481    0.019511
C        1.755548    0.456972   -0.149999
C        3.068335    0.943736   -0.212280
C        4.148302    0.072473   -0.075071
C        3.929057   -1.294502    0.104664
H        2.448514   -2.864998    0.274758
H        3.238929    2.003572   -0.376673
H        5.160093    0.461755   -0.121735
H        4.768221   -1.975725    0.202590
S        0.388677    1.609815   -0.353928
C        0.351324    2.443610    1.290660
H        1.294636    2.975498    1.426696
H       -0.473056    3.158935    1.255056
H        0.195930    1.721250    2.092592
Cl      -0.082968   -1.590583    0.060946
Ni      -1.437031    0.310540   -0.336427
C       -3.454714    0.021233   -1.054002
C       -3.206499   -0.915646   -0.077296
H       -3.246772   -0.189574   -2.100923
H       -4.078471    0.887602   -0.853699
H       -2.128899    1.569579   -0.493737
H       -2.824561   -1.886405   -0.395231
C       -3.692299   -0.815770    1.341337
H       -4.019052    0.197409    1.592374
H       -4.546748   -1.493065    1.476010
H       -2.926733   -1.132801    2.058363

29
Ni-H-t_128, G=-685.713686 a.u., freq(imag)=i47.44
C       -2.959139    1.226006    0.218042
C       -0.572028    2.053766    0.023944
C       -3.442363   -0.039162    0.206201
C       -1.202136   -0.227028   -0.017390
H       -4.455075   -0.403242    0.287179
N       -2.355626   -0.909336    0.061448
N       -1.578840    1.094968    0.080310
C       -2.501277   -2.366755    0.009765
H       -2.932481   -2.724937    0.948027
H       -3.153850   -2.638722   -0.823552
H       -1.515505   -2.805116   -0.134310
H       -0.876473    3.098425    0.082407
H       -3.457264    2.178964    0.309490
N        0.630405    1.639739   -0.094899
C        1.699282    2.634871   -0.168112
H        2.396113    2.478889    0.660616
H        2.246196    2.507671   -1.107287
H        1.314340    3.659470   -0.119057
Ni       0.662265   -0.433341   -0.214429
C        2.469031   -1.402743   -1.017300
C        2.850551   -0.550695   -0.019796
H        2.421861   -1.071704   -2.052723
H        2.395591   -2.472497   -0.852044
H        0.385801   -1.856888   -0.291656
H        3.140772    0.459731   -0.297444
C        3.149043   -0.968841    1.394034
H        2.807606   -1.987750    1.597593
H        4.232875   -0.930130    1.567654
H        2.688701   -0.292733    2.124791

25
Ni-H-t_129, G=-666.305008 a.u., freq(imag)=i37.72
C        2.922109   -1.185394    0.127013
C        0.575708   -2.130014   -0.137609
C        3.314140    0.104476    0.209849
C        1.063031    0.175629   -0.006847
H        4.299816    0.530575    0.321316
N        2.167783    0.914309    0.125944
N        1.528750   -1.137746   -0.006653
C        2.219366    2.379784    0.181024
H        2.646320    2.692527    1.137094
H        2.836963    2.752222   -0.639904
H        1.204832    2.762210    0.085190
O       -0.605590   -1.812491   -0.236506
H        0.921551   -3.168187   -0.147410
H        3.482995   -2.107273    0.150067
Ni      -0.806763    0.261767   -0.208281
C       -2.750646    1.016140   -0.907887
C       -2.976005   -0.069894   -0.110931
H       -2.612459    0.907273   -1.981585
H       -2.893085    2.027649   -0.539537
H       -0.708499    1.702518   -0.170032
H       -3.000132   -1.054422   -0.577065
C       -3.384052   -0.006437    1.333698
H       -3.290971    1.002929    1.744639
H       -4.432695   -0.319682    1.426662
H       -2.798188   -0.699573    1.949578

25
Ni-H-t_130, G=-989.264391 a.u., freq(imag)=i36.33
C       -3.117687    0.836454    0.208911
C       -0.988490    2.128803    0.052034
C       -3.349439   -0.491757    0.192437
C       -1.100594   -0.269433   -0.012724
H       -4.274024   -1.044234    0.264261
N       -2.112189   -1.143933    0.056824
N       -1.728467    0.977278    0.083490
C       -2.011253   -2.606678    0.007608
H       -2.384342   -3.026153    0.945431
H       -2.608021   -2.980714   -0.827996
H       -0.966916   -2.877931   -0.130469
H       -1.555848    3.055022    0.122343
H       -3.785170    1.679995    0.295901
S        0.648786    2.102747   -0.082661
Ni       0.779464   -0.282694   -0.220370
C        2.684580   -0.907333   -1.098630
C        3.007204   -0.175791    0.009722
H        2.601063   -0.435024   -2.075790
H        2.706669   -1.992292   -1.085289
H        0.662293   -1.727377   -0.301591
H        3.198722    0.889232   -0.115465
C        3.336510   -0.752970    1.356106
H        3.103864   -1.819893    1.413088
H        4.409169   -0.621407    1.552757
H        2.806562   -0.228931    2.160779

28
Ni-H-t_131, G=-668.497897 a.u., freq(imag)=i79.92
C        1.699357    0.601998    0.091957
C        3.082463    0.466435    0.174253
C        3.643023   -0.808262    0.056566
C        2.793466   -1.890971   -0.141676
C        1.413754   -1.668768   -0.211028
N        0.862001   -0.455571   -0.094742
H        4.717843   -0.946027    0.116751
H        3.705516    1.342271    0.324432
H        3.177572   -2.900248   -0.242156
H        0.740313   -2.503526   -0.365118
C        1.032066    1.899246    0.188099
H        1.626052    2.801243    0.347831
N       -0.245447    1.945396    0.075419
C       -0.945520    3.226498    0.163292
H       -1.499043    3.389088   -0.765487
H       -1.669591    3.176243    0.981034
H       -0.249470    4.054828    0.332360
Ni      -1.081654    0.229275   -0.192183
C       -2.641621   -0.998943   -1.057418
C       -2.013546   -1.695989   -0.053364
H       -2.292336   -1.060603   -2.086150
H       -3.625286   -0.563811   -0.915329
H       -2.350098    0.932004   -0.250563
H       -1.198002   -2.356215   -0.335567
C       -2.562695   -1.867803    1.336462
H       -3.359068   -1.149659    1.551042
H       -2.977519   -2.879442    1.442496
H       -1.780937   -1.765259    2.097972

26
Ni-H-t_132, G=-629.995548 a.u., freq(imag)=i63.92
C       -1.926188    0.637433    0.078146
C       -3.317046    0.487211    0.221056
C       -3.561368   -0.892786    0.221398
C       -2.312733   -1.526212    0.078112
N       -1.329332   -0.607847   -0.007475
H       -4.044708    1.284244    0.311068
H       -4.519960   -1.386897    0.313090
H       -2.091609   -2.584313    0.032631
C       -1.037429    1.732113    0.004755
H       -1.411720    2.758695    0.053580
N        0.242667    1.496480   -0.124955
C        1.146559    2.629519   -0.211020
H        0.609069    3.585527   -0.148819
H        1.884012    2.603143    0.601676
H        1.699150    2.615210   -1.159970
Ni       0.544974   -0.524437   -0.199615
C        2.389163   -1.299310   -0.943673
C        2.644937   -0.281524   -0.055452
H        2.284910   -1.101926   -2.008077
H        2.528722   -2.338948   -0.668681
H        0.495431   -1.987423   -0.205857
H        2.784190    0.718596   -0.453479
C        3.068835   -0.496644    1.374552
H        2.851783   -1.516321    1.707601
H        4.149165   -0.324203    1.482429
H        2.560560    0.199623    2.051801

24
Ni-H-t_133, G=-649.082466 a.u., freq(imag)=i54.17
C       -1.613653    0.831352   -0.041488
C       -2.987416    1.013846    0.067324
C       -3.800106   -0.115876    0.222682
C       -3.198858   -1.369090    0.260184
C       -1.804597   -1.474570    0.141214
N       -1.024370   -0.398771   -0.006004
H       -4.876651   -0.012548    0.311679
H       -3.409417    2.013497    0.031840
H       -3.788770   -2.271632    0.379290
H       -1.307395   -2.436365    0.163536
C       -0.651301    1.926064   -0.203602
H       -1.000769    2.965323   -0.253394
O        0.554366    1.672302   -0.283822
Ni       0.906960   -0.316651   -0.197887
C        2.856243   -0.993114   -0.839596
C        2.991474    0.152846   -0.093142
H        2.726558   -0.948764   -1.918818
H        3.107152   -1.965735   -0.427443
H        1.012348   -1.760938   -0.129036
H        2.960100    1.110051   -0.611899
C        3.419954    0.187000    1.346381
H        3.368861   -0.799289    1.816351
H        4.458836    0.540003    1.402122
H        2.819506    0.894890    1.929468

26
Ni-H-t_134, G=-650.230464 a.u., freq(imag)=i49.87
C        1.593917    1.512417    0.187065
H        2.373897    2.259404    0.340835
N        0.346306    1.842681    0.118336
C       -0.038366    3.249667    0.251101
H       -0.568596    3.561411   -0.652968
H       -0.721099    3.354573    1.098765
H        0.836918    3.889766    0.402964
C        1.977429    0.140192    0.062191
C        3.147468   -0.567571    0.071462
O        0.912806   -0.735221   -0.118207
C        2.802070   -1.942209   -0.110779
H        4.140430   -0.156588    0.192498
C        1.447945   -1.998945   -0.220532
H        3.480127   -2.782623   -0.153799
H        0.745613   -2.804716   -0.362827
Ni      -0.886398    0.394122   -0.160970
C       -2.752905   -0.420775   -0.915414
C       -2.086927   -1.368828   -0.177679
H       -2.596691   -0.326651   -1.987548
H       -3.613218    0.104015   -0.510464
H       -1.961689    1.348937   -0.138232
H       -1.417558   -2.039185   -0.717619
C       -2.429873   -1.748041    1.237267
H       -3.077151   -1.005431    1.712291
H       -2.959142   -2.710632    1.237539
H       -1.533845   -1.880156    1.854932

28
Ni-H-t_135, G=-955.086436 a.u., freq(imag)=i71.53
C        1.678723    0.700101    0.211641
C        3.065431    0.640080    0.389197
C        3.747881   -0.546264    0.122813
C        3.023681   -1.644210   -0.330227
C        1.638887   -1.523645   -0.461568
N        0.960014   -0.402382   -0.179671
H        4.823857   -0.602977    0.254495
H        3.598205    1.525880    0.718304
H        3.505687   -2.584507   -0.573619
H        1.057476   -2.369276   -0.808975
C        0.948516    1.950202    0.377679
H        1.482377    2.822727    0.744430
C       -1.531294    3.512219    0.165628
H       -2.052443    3.808625   -0.749604
H       -2.275849    3.377472    0.957210
H       -0.826016    4.295772    0.454573
P       -0.651178    1.931536   -0.118056
Ni      -1.075152   -0.171494   -0.360277
C       -2.485861   -1.803648   -0.802320
C       -1.627489   -2.210645    0.188467
H       -2.254956   -1.976805   -1.851534
H       -3.507649   -1.513376   -0.579105
H       -2.446941    0.294663   -0.545208
H       -0.734990   -2.757600   -0.103253
C       -1.967881   -2.227508    1.653478
H       -2.851264   -1.621342    1.874366
H       -2.176820   -3.259482    1.966948
H       -1.132418   -1.874393    2.268511

24
Ni-H-t_136, G=-972.043906 a.u., freq(imag)=i59.57
C       -1.767572    0.716332    0.054416
C       -3.160375    0.734012    0.172464
C       -3.861555   -0.474444    0.206969
C       -3.139923   -1.657920    0.119571
C       -1.743098   -1.606266   -0.003839
N       -1.061327   -0.453891   -0.035968
H       -4.942701   -0.483171    0.299948
H       -3.679940    1.684452    0.237651
H       -3.632079   -2.624280    0.142065
H       -1.160249   -2.514515   -0.080578
C       -1.007511    1.948372    0.026137
H       -1.564318    2.882922    0.087230
S        0.630175    1.992044   -0.089869
Ni       0.884213   -0.347564   -0.223698
C        2.773418   -0.936255   -1.059564
C        3.039099   -0.131581    0.023954
H        2.677539   -0.514523   -2.058457
H        2.898248   -2.012734   -1.004176
H        0.929162   -1.801332   -0.313794
H        3.190123    0.931831   -0.154575
C        3.414262   -0.634873    1.387979
H        3.208747   -1.702639    1.502939
H        4.489003   -0.470510    1.546353
H        2.894528   -0.083437    2.180098

22
Ni-H-t_137, G=-610.600856 a.u., freq(imag)=i44.78
C       -1.821209    0.745411   -0.047749
C       -3.219330    0.605212    0.115526
C       -3.450407   -0.752460    0.318211
C       -2.188470   -1.396222    0.271747
N       -1.215190   -0.504738    0.054304
H       -3.952174    1.401584    0.086611
H       -4.403930   -1.237711    0.481392
H       -1.966568   -2.449340    0.385182
C       -0.930187    1.800920   -0.277966
H       -1.282193    2.835214   -0.381061
O        0.316208    1.577982   -0.373019
Ni       0.651574   -0.398337   -0.161539
C        2.622510   -1.079689   -0.695143
C        2.695574    0.186255   -0.175055
H        2.499720   -1.244833   -1.762468
H        2.903776   -1.948244   -0.108232
H        0.719822   -1.848152    0.025338
H        2.607416    1.032539   -0.852114
C        3.111916    0.508769    1.234728
H        3.104425   -0.379069    1.875051
H        4.128639    0.926028    1.239350
H        2.451283    1.265550    1.672256

22
Ni-H-t_138, G=-933.572193 a.u., freq(imag)=i52.07
C       -1.992137    0.564935    0.073439
C       -3.362770    0.194028    0.218123
C       -3.397961   -1.188147    0.237140
C       -2.050503   -1.628730    0.102150
N       -1.213147   -0.594424    0.005884
H       -4.196818    0.879749    0.295588
H       -4.266121   -1.826682    0.333762
H       -1.682579   -2.645613    0.071240
C       -1.362078    1.792540   -0.004101
H       -1.954061    2.705076    0.042292
S        0.321593    1.919746   -0.170860
Ni       0.663787   -0.425304   -0.202545
C        2.559272   -1.005614   -0.977805
C        2.765839   -0.008349   -0.054558
H        2.429453   -0.772234   -2.032164
H        2.760754   -2.044437   -0.740652
H        0.710945   -1.895741   -0.167222
H        2.838491    1.015788   -0.411500
C        3.199523   -0.247511    1.366941
H        3.048683   -1.289844    1.664393
H        4.266555   -0.008263    1.478001
H        2.650079    0.396835    2.062103

22
Ni-H-t_139, G=-630.809511 a.u., freq(imag)=i84.46
C       -1.915038    0.745555   -0.013212
C       -3.266097    0.549574    0.138076
C       -3.468723   -0.849893    0.301797
C       -2.239498   -1.441655    0.242994
O       -1.273797   -0.492355    0.052024
H       -4.025160    1.320619    0.131713
H       -4.411730   -1.357990    0.445904
H       -1.891176   -2.460894    0.313037
C       -1.003323    1.825138   -0.212915
H       -1.382483    2.850645   -0.281280
O        0.220771    1.602652   -0.309351
Ni       0.729049   -0.325276   -0.183390
C        2.639999   -0.923843   -0.872332
C        2.745711    0.226789   -0.107677
H        2.477709   -0.867535   -1.946914
H        2.988169   -1.880220   -0.493676
H        0.975774   -1.754894   -0.068685
H        2.658053    1.187194   -0.614149
C        3.246282    0.258010    1.307087
H        3.237430   -0.731502    1.772749
H        4.281257    0.627844    1.307918
H        2.667124    0.954028    1.924007

22
Ni-H-t_140, G=-953.781494 a.u., freq(imag)=i56.59
C        1.240624   -1.973902   -0.240312
C        2.598093   -2.101594   -0.151126
C        3.114544   -0.796639    0.045964
C        2.040850    0.073353    0.067927
O        0.867979   -0.664793   -0.111848
H        0.444059   -2.686854   -0.384697
H        3.156219   -3.024712   -0.218689
H        4.152840   -0.514366    0.158841
C        1.901096    1.461669    0.225554
H        2.813209    2.038568    0.371996
S        0.444626    2.267765    0.203923
Ni      -0.911473    0.530093   -0.140638
C       -2.815460   -0.170467   -0.953133
C       -2.246022   -1.152707   -0.179710
H       -2.608822   -0.099185   -2.018638
H       -3.646896    0.424035   -0.585426
H       -1.933666    1.540999   -0.094796
H       -1.611886   -1.878686   -0.690090
C       -2.662392   -1.481791    1.227860
H       -3.262924   -0.682427    1.670845
H       -3.266135   -2.399533    1.224616
H       -1.800585   -1.673894    1.877789

33
Ni-H-t_141, G=-800.807532 a.u., freq(imag)=i72.05
C        2.695152    0.390205    0.133272
C        0.913389   -1.350947   -0.077173
C        1.922514   -2.316799   -0.005547
C        3.279013   -1.926691    0.127849
C        3.696959   -0.612522    0.198658
C        2.606357    1.771082    0.159756
C        0.481429    0.999713   -0.055221
H        1.666717   -3.367069   -0.052475
H        4.027571   -2.714128    0.177271
H        4.740663   -0.340566    0.300568
H        3.372320    2.524768    0.247486
N        1.261148    2.103250    0.044319
N        1.368805   -0.030819    0.001056
C        0.780031    3.476926    0.034546
H        1.031721    3.969844    0.979028
H        1.239851    4.028086   -0.791819
H       -0.301665    3.458461   -0.091950
N       -0.416166   -1.433006   -0.211307
C       -0.908336   -2.796883   -0.314347
H       -1.986851   -2.810188   -0.477038
H       -0.447919   -3.336916   -1.157243
H       -0.707414   -3.383821    0.597225
Ni      -1.289481    0.393127   -0.208596
C       -3.349856    0.670665   -0.842503
C       -3.279261   -0.411692   -0.006188
H       -3.241647    0.555517   -1.918334
H       -3.732586    1.627112   -0.503230
H       -1.619384    1.824069   -0.155915
H       -3.151282   -1.389538   -0.456071
C       -3.665106   -0.387204    1.449905
H       -3.711844    0.636808    1.834428
H       -4.652369   -0.849869    1.592505
H       -2.950632   -0.951213    2.059715

37
Ni-H-t_142, G=-840.479590 a.u., freq(imag)=i69.88
C        2.711147    0.699335    0.046292
C        1.190780   -1.229479    0.012684
C        2.261516   -2.067149   -0.004272
C        3.597107   -1.533155   -0.003439
C        3.826543   -0.185430    0.031246
C        2.484093    2.059936    0.052896
C        0.441287    1.075528    0.003885
H        2.114747   -3.141064   -0.008521
H        4.431530   -2.225707   -0.023062
H        4.831382    0.221566    0.038768
H        3.178478    2.884787    0.069336
N        1.116236    2.249770    0.026286
N        1.426943    0.130811    0.025417
C        0.476153    3.569759    0.010463
H       -0.174481    3.673333    0.880267
H        1.252849    4.334394    0.040462
H       -0.113745    3.680106   -0.900948
N       -0.222602   -1.553875    0.067740
C       -0.588390   -2.554621   -0.970493
H       -0.077491   -3.511890   -0.811920
H       -1.665207   -2.731001   -0.923657
H       -0.327941   -2.165639   -1.956895
C       -0.546765   -2.076361    1.432468
H       -1.616754   -2.280680    1.494905
H        0.002749   -3.002312    1.639352
H       -0.282538   -1.324831    2.179466
Ni      -1.275262    0.356112   -0.186301
C       -3.093432   -0.080899   -1.260517
C       -3.367932   -0.363692    0.047713
H       -2.762943   -0.856177   -1.947847
H       -3.388461    0.863404   -1.708133
H       -1.716823    1.735134   -0.269714
H       -3.226569   -1.389105    0.389500
C       -4.083941    0.547363    1.004714
H       -4.199738    1.554696    0.596961
H       -5.082369    0.139726    1.213561
H       -3.562360    0.616380    1.966593

29
Ni-H-t_143, G=-781.424475 a.u., freq(imag)=i23.24
C        2.614997    0.167164    0.107481
C        0.722524   -1.455550   -0.159739
C        1.653460   -2.484392   -0.155341
C        3.038472   -2.186555   -0.024096
C        3.543148   -0.908720    0.105967
C        2.604327    1.548182    0.204607
C        0.434697    0.910601   -0.015988
H        1.307311   -3.505876   -0.255418
H        3.735804   -3.020855   -0.027075
H        4.605050   -0.717234    0.204477
H        3.410465    2.255012    0.319019
N        1.275786    1.959446    0.126465
N        1.265465   -0.171511   -0.025702
C        0.859958    3.353644    0.191433
H        1.162300    3.790998    1.148090
H        1.319618    3.919996   -0.624498
H       -0.224961    3.388349    0.098045
O       -0.560047   -1.472824   -0.266992
Ni      -1.346320    0.355563   -0.195723
C       -3.477668    0.464675   -0.694935
C       -3.211807   -0.763039   -0.160779
H       -3.413408    0.640686   -1.765494
H       -3.944599    1.249049   -0.107221
H       -1.735240    1.770307   -0.116163
H       -2.897842   -1.564776   -0.824578
C       -3.488957   -1.158160    1.264193
H       -3.709849   -0.289002    1.892628
H       -4.351952   -1.837638    1.305127
H       -2.633023   -1.694843    1.687088

37
Ni-H-t_144, G=-1127.107338 a.u., freq(imag)=i79.85
C       -2.910396    0.377524   -0.013165
C       -1.123296   -1.305701   -0.038492
C       -2.070309   -2.284322   -0.092614
C       -3.469397   -1.959967   -0.114005
C       -3.885066   -0.658338   -0.071946
C       -2.909858    1.753716    0.039650
C       -0.728043    1.113014    0.046329
H       -1.765280   -3.325276   -0.117924
H       -4.195701   -2.764151   -0.161164
H       -4.936917   -0.394501   -0.083200
H       -3.730500    2.453098    0.054212
N       -1.594488    2.161823    0.074181
N       -1.553032    0.016373   -0.004556
C       -1.206870    3.575593    0.130669
H       -0.615112    3.832597   -0.749147
H       -2.114190    4.180412    0.150748
H       -0.621573    3.763869    1.031675
C        1.011149   -2.460115    1.513769
H        0.474830   -3.410972    1.437537
H        2.080204   -2.670179    1.610856
H        0.679058   -1.931958    2.412030
C        1.140452   -2.508509   -1.391075
H        2.217106   -2.702253   -1.386809
H        0.613871   -3.465706   -1.326604
H        0.879591   -2.018028   -2.333127
P        0.712071   -1.404024    0.026086
Ni       1.157580    0.896809    0.012923
C        3.119912    1.618446   -0.683178
C        3.402158    0.749619    0.333958
H        3.048748    2.685823   -0.516449
H        3.191050    1.298414   -1.722196
H        1.081564    2.351345    0.049927
H        3.430187    1.147519    1.350045
C        4.044993   -0.597513    0.137199
H        3.893249   -0.982033   -0.875991
H        5.127832   -0.486639    0.286081
H        3.708755   -1.339711    0.866408

29
Ni-H-t_145, G=-1104.399589 a.u., freq(imag)=i36.59
C        2.678771    0.509021    0.128056
C        1.155181   -1.431258   -0.079145
C        2.258243   -2.253703   -0.022735
C        3.570015   -1.713091    0.104150
C        3.799573   -0.360495    0.179720
C        2.448845    1.867997    0.168405
C        0.406278    0.881629   -0.039697
H        2.110755   -3.325700   -0.079248
H        4.411087   -2.399886    0.141806
H        4.797401    0.052035    0.276382
H        3.135109    2.694846    0.259174
N        1.081679    2.057436    0.065661
N        1.402005   -0.062032    0.000122
C        0.480086    3.385362    0.078432
H        0.669042    3.870321    1.041222
H        0.911244    3.992363   -0.723334
H       -0.592229    3.275719   -0.073814
S       -0.519117   -1.861268   -0.239736
Ni      -1.375245    0.286828   -0.207950
C       -3.420447    0.371212   -0.900543
C       -3.338480   -0.676122   -0.021292
H       -3.268201    0.219291   -1.966401
H       -3.852324    1.321825   -0.607337
H       -1.756587    1.709056   -0.134039
H       -3.149670   -1.670130   -0.418941
C       -3.762916   -0.607219    1.421293
H       -3.869682    0.428365    1.759902
H       -4.730063   -1.113030    1.553478
H       -3.039834   -1.113792    2.069162

33
Ni-H-t_146, G=-1144.052412 a.u., freq(imag)=i32.22
C        2.706090    0.686852    0.130977
C        1.257173   -1.284791    0.203057
C        2.345355   -2.075907    0.409123
C        3.659872   -1.499329    0.457636
C        3.840937   -0.150487    0.321425
C        2.461099    2.033405   -0.026534
C        0.436294    1.005532   -0.100614
H        2.214055   -3.144571    0.537274
H        4.511750   -2.152551    0.611333
H        4.827507    0.297889    0.361671
H        3.141975    2.869482   -0.048022
N        1.098729    2.189936   -0.163659
N        1.435469    0.084858    0.074564
C        0.455664    3.498916   -0.324759
H       -0.071462    3.770032    0.592413
H        1.226645    4.240232   -0.537676
H       -0.251178    3.457342   -1.153410
S       -0.449748   -1.796724    0.118692
C       -0.539837   -2.484317   -1.590621
H        0.076756   -3.382479   -1.649568
H       -1.585586   -2.753111   -1.759404
H       -0.220557   -1.742145   -2.323500
Ni      -1.347685    0.395454   -0.137262
C       -3.441245    0.463275   -0.763701
C       -3.371946   -0.410605    0.285932
H       -3.368953    0.115960   -1.792227
H       -3.788645    1.481961   -0.626174
H       -1.666312    1.801550   -0.275539
H       -3.267710   -1.472516    0.065452
C       -3.684672   -0.062246    1.714706
H       -3.745305    1.019308    1.865534
H       -4.650933   -0.502912    1.995013
H       -2.938988   -0.473929    2.404980

28
Ni-H-t_147, G=-1148.924495 a.u., freq(imag)=i45.32
C        3.553672   -1.755334   -0.001342
C        2.180263   -1.990319   -0.100964
C        1.160704   -1.041948   -0.099869
C        4.257959   -0.550966    0.124864
C        1.228001    0.343470   -0.001627
C        3.762149    0.749984    0.185083
C        2.430911    1.174682    0.132346
H        4.167048   -2.652517   -0.025516
H        1.872081   -3.027497   -0.190000
H        5.338533   -0.646716    0.184459
H        4.502163    1.540984    0.285858
C        0.573283    2.434945    0.103342
H       -0.136929    3.249840    0.114613
C        1.953301    2.501920    0.195235
H        2.552164    3.396619    0.295058
N        0.129048    1.144193   -0.015171
Cl      -0.491619   -1.681052   -0.247362
Ni      -1.632004    0.445920   -0.174031
C       -3.715581    0.659372   -0.704929
C       -3.509946   -0.563464   -0.107185
H       -3.652953    0.777243   -1.783883
H       -4.193497    1.470905   -0.163317
H       -2.142520    1.791994   -0.121266
H       -3.307676   -1.414500   -0.759172
C       -3.863991   -0.876812    1.321909
H       -4.012910    0.031170    1.913514
H       -4.798455   -1.453946    1.343445
H       -3.101086   -1.493972    1.809254

28
Ni-H-t_148, G=-1148.958688 a.u., freq(imag)=i62.66
C        2.057970   -2.283474   -0.052098
C        1.087149   -1.311818   -0.080406
C        1.380113    0.068949   -0.002033
C        2.756900    0.439002    0.112191
C        3.756180   -0.568849    0.140297
C        3.414957   -1.899560    0.059727
H        1.786566   -3.331922   -0.115091
C        3.062378    1.819882    0.193444
H        4.796174   -0.269272    0.226814
H        4.180185   -2.668217    0.081283
C        2.045280    2.745800    0.160587
C        0.716021    2.301190    0.045601
H        4.099645    2.130556    0.280677
H        2.241768    3.810329    0.220087
H       -0.095900    3.015757    0.016242
N        0.375188    1.011538   -0.034054
Cl      -0.613799   -1.778182   -0.220224
Ni      -1.473749    0.428718   -0.193290
C       -3.513948    0.743680   -0.827075
C       -3.458158   -0.396430   -0.057194
H       -3.395866    0.699301   -1.907397
H       -3.930078    1.665202   -0.430412
H       -1.900930    1.802385   -0.155085
H       -3.327440   -1.347198   -0.574428
C       -3.871249   -0.468028    1.386556
H       -3.946470    0.524221    1.840487
H       -4.855718   -0.950863    1.454667
H       -3.180259   -1.078103    1.978883

28
Ni-H-t_149, G=-788.561985 a.u., freq(imag)=i65.76
C        3.190423   -2.030548   -0.021852
C        1.797393   -2.118411   -0.067251
C        0.915733   -1.050417   -0.057321
C        4.025281   -0.903232    0.040394
C        1.139067    0.314062   -0.005489
C        3.688506    0.449646    0.073655
C        2.411537    1.024554    0.053777
H        3.705946   -2.987204   -0.038045
H        1.347612   -3.105689   -0.114616
H        5.089528   -1.120097    0.065417
H        4.520531    1.148866    0.120690
C        0.670375    2.449769    0.045857
H        0.037607    3.326555    0.053736
C        2.056321    2.391979    0.085521
H        2.734375    3.232860    0.131933
N        0.110335    1.201801   -0.007874
F       -0.424475   -1.366144   -0.107952
Ni      -1.655822    0.529319   -0.087453
C       -3.806130    0.606874    0.192884
C       -3.464453   -0.596602   -0.369121
H       -4.186376    1.421986   -0.414421
H       -3.926281    0.713765    1.269453
H       -2.134127    1.876710   -0.162480
H       -3.514542   -0.684977   -1.456005
C       -3.336036   -1.883730    0.402497
H       -3.183851   -1.713209    1.473017
H       -4.271511   -2.448082    0.285783
H       -2.536059   -2.523400    0.019572

28
Ni-H-t_150, G=-788.598199 a.u., freq(imag)=i166.00
C        1.631325   -2.411867   -0.160506
C        0.811520   -1.321316   -0.135411
C        1.266157    0.002994   -0.017744
C        2.670703    0.215503    0.083823
C        3.536804   -0.910739    0.059704
C        3.029053   -2.186924   -0.059360
H        1.221673   -3.411660   -0.254776
C        3.104890    1.560324    0.202922
H        4.607814   -0.750968    0.136499
H        3.697659   -3.040942   -0.077405
C        2.176222    2.578690    0.215222
C        0.803993    2.273778    0.108597
H        4.166760    1.774664    0.283187
H        2.478357    3.616098    0.305020
H        0.059657    3.060899    0.115356
N        0.350232    1.026674   -0.005042
F       -0.566148   -1.463089   -0.229664
Ni      -1.475603    0.424679   -0.159515
C       -3.587213    0.862258   -0.416530
C       -3.321939   -0.485596   -0.237832
H       -3.693823    1.280687   -1.413721
H       -3.996860    1.459041    0.395174
H       -2.025689    1.766648   -0.140981
H       -3.192783   -1.097810   -1.132851
C       -3.541598   -1.223498    1.056833
H       -3.626518   -0.543060    1.909623
H       -4.474300   -1.800214    0.990842
H       -2.740846   -1.944956    1.254386

30
Ni-H-t_151, G=-744.647466 a.u., freq(imag)=i57.18
C        2.747959    1.451059    0.178794
C        1.369890    0.977473    0.060872
C        3.761261    0.540286    0.194925
C        1.210855   -0.458444   -0.024832
C        2.291129   -1.404816   -0.011225
C        3.557427   -0.905048    0.101484
C        1.629446   -2.695877   -0.125075
H        2.098052   -3.669722   -0.150047
C        0.292864   -2.426651   -0.192428
H        4.784484    0.892750    0.280599
H        4.432160   -1.549473    0.125376
H       -0.527299   -3.125203   -0.283668
N        0.034641   -1.033911   -0.125673
H        2.966676    2.509392    0.248489
C        0.172731    3.090948    0.091549
H       -0.285725    3.463399   -0.830486
H       -0.496439    3.358299    0.915595
H        1.144976    3.565623    0.237525
N        0.244366    1.639050    0.015126
Ni      -1.319157    0.477578   -0.193048
C       -3.241198   -0.035575   -1.031152
C       -2.985830   -0.898107    0.005959
H       -2.935797   -0.276859   -2.047614
H       -3.942130    0.785371   -0.922863
H       -2.136429    1.679124   -0.244696
H       -2.491531   -1.839051   -0.222865
C       -3.555614   -0.761912    1.389048
H       -4.002651    0.222368    1.553464
H       -4.334905   -1.522634    1.534339
H       -2.795613   -0.941567    2.158503

32
Ni-H-t_152, G=-783.578999 a.u., freq(imag)=i93.54
C       -3.248401    1.864116    0.124692
C       -1.884339    1.989921   -0.026961
C       -0.872091    0.971693   -0.118207
C       -4.098519    0.731426    0.238122
C       -1.211558   -0.421052   -0.034233
C       -3.742399   -0.598305    0.235514
C       -2.441584   -1.132779    0.115778
H       -3.777153    2.815856    0.169514
H       -5.157634    0.953736    0.344485
H       -4.547710   -1.324533    0.337955
C       -0.704992   -2.565107   -0.032470
H       -0.053202   -3.426285   -0.082046
C       -2.076803   -2.514321    0.112295
H       -2.754140   -3.353594    0.203013
N       -0.184780   -1.298401   -0.123755
N        0.431283    1.215546   -0.283149
C        0.840531    2.598228   -0.477399
H        0.238087    3.104476   -1.244737
H        0.774887    3.195153    0.446301
H        1.875261    2.639689   -0.820068
H       -1.527533    3.012850   -0.070305
Ni       1.510487   -0.491818   -0.229434
C        3.592249   -0.607047   -0.709547
C        3.348707    0.473141    0.109476
H        3.567529   -0.505130   -1.791988
H        4.072407   -1.504566   -0.334720
H        2.040654   -1.860500   -0.196792
H        3.191333    1.438145   -0.358263
C        3.642891    0.488038    1.588047
H        3.732644   -0.526756    1.988729
H        4.586875    1.016230    1.785004
H        2.856377    1.008416    2.145747

32
Ni-H-t_153, G=-783.597171 a.u., freq(imag)=i97.79
C       -1.669034    2.313728    0.020484
C       -0.768814    1.234016   -0.097371
C       -1.350783   -0.082801   -0.021336
C       -2.752160   -0.292127    0.146125
C       -3.607156    0.832405    0.252970
C       -3.048851    2.096941    0.189976
H       -1.301933    3.332692   -0.010350
C       -3.191380   -1.637612    0.194316
H       -4.675047    0.688031    0.385524
H       -3.696858    2.966534    0.277269
C       -2.284168   -2.670803    0.077797
C       -0.919196   -2.375656   -0.085980
H       -4.251429   -1.843972    0.322489
H       -2.602444   -3.707925    0.109345
H       -0.178483   -3.158912   -0.182677
N       -0.471377   -1.119607   -0.131408
N        0.570758    1.283585   -0.288482
C        1.117429    2.613461   -0.468464
H        1.101864    3.216733    0.456618
H        2.153042    2.568862   -0.813147
H        0.559920    3.180819   -1.231056
Ni       1.357301   -0.516080   -0.246589
C        3.413322   -0.874385   -0.724391
C        3.299579    0.203815    0.127079
H        3.399606   -0.736440   -1.803098
H        3.790286   -1.830870   -0.378936
H        1.746784   -1.940556   -0.237396
H        3.254609    1.193805   -0.308817
C        3.590797    0.137375    1.604323
H        3.551559   -0.891516    1.976552
H        4.594393    0.535743    1.811999
H        2.876536    0.739233    2.176239

36
Ni-H-t_154, G=-823.237073 a.u., freq(imag)=i111.25
C        3.405263   -1.751761    0.098008
C        2.019160   -1.885478   -0.012659
C        1.040131   -0.886553   -0.048722
C        4.206818   -0.606215    0.201303
C        1.272427    0.483249    0.009370
C        3.818850    0.731142    0.213510
C        2.521377    1.244211    0.126375
H        3.950079   -2.692826    0.103784
H        1.666017   -2.909682   -0.082099
H        5.274905   -0.790132    0.278892
H        4.616535    1.466013    0.298963
N        0.228135    1.349814   -0.047103
C        0.740049    2.611959    0.026531
H        0.079518    3.467838   -0.002234
N       -0.385874   -1.252309   -0.180762
C       -0.608985   -1.893820   -1.512720
H       -0.304103   -1.202754   -2.301438
H       -0.043672   -2.828198   -1.612748
H       -1.670811   -2.120198   -1.625948
C       -0.786953   -2.179465    0.916081
H       -0.618550   -1.692789    1.879039
H       -1.846786   -2.411737    0.811537
H       -0.227377   -3.121254    0.884937
C        2.124823    2.598470    0.133893
H        2.774692    3.459502    0.208366
Ni      -1.485661    0.576989   -0.162883
C       -3.526760    0.845849   -0.787462
C       -3.402955   -0.278050    0.006217
H       -3.420171    0.788479   -1.868359
H       -4.013953    1.741993   -0.414798
H       -2.022783    1.929276   -0.230333
H       -3.269280   -1.235987   -0.493156
C       -3.862047   -0.315291    1.442477
H       -3.942815    0.691701    1.862968
H       -4.852710   -0.785906    1.503103
H       -3.193263   -0.901062    2.082107

36
Ni-H-t_155, G=-823.274882 a.u., freq(imag)=i85.81
C       -1.834350    2.214035    0.027397
C       -0.941223    1.162680   -0.029368
C       -1.425296   -0.165018    0.015791
C       -2.825642   -0.413072    0.125860
C       -3.714532    0.690280    0.185291
C       -3.224909    1.976178    0.135520
H       -1.482670    3.240133   -0.010922
C       -3.251108   -1.764400    0.171140
H       -4.781204    0.505160    0.269999
H       -3.903316    2.821965    0.179377
C       -2.318191   -2.774831    0.106426
C       -0.952734   -2.447135   -0.006148
H       -4.310923   -1.987722    0.255899
H       -2.609180   -3.818860    0.137691
H       -0.201372   -3.224476   -0.063273
N       -0.512602   -1.190229   -0.049790
N        0.512950    1.341630   -0.147334
C        0.827370    1.998014   -1.452918
H        0.376358    2.995386   -1.515298
H        1.909305    2.101129   -1.558773
H        0.443037    1.381794   -2.268510
C        1.012211    2.178988    0.982150
H        2.091952    2.302553    0.893844
H        0.551933    3.173390    0.976996
H        0.780455    1.683751    1.927286
Ni       1.309632   -0.599852   -0.178024
C        3.305479   -1.038600   -0.884206
C        3.337360    0.009920    0.010910
H        3.175554   -0.865764   -1.950409
H        3.678065   -2.021175   -0.612110
H        1.693577   -2.001693   -0.266426
H        3.304275    1.018908   -0.392843
C        3.803866   -0.137519    1.435968
H        3.773995   -1.181009    1.763472
H        4.840819    0.214392    1.522694
H        3.207381    0.461069    2.132970

26
Ni-H-t_156, G=-725.222096 a.u., freq(imag)=i66.47
C       -2.666517   -1.754945    0.199892
C       -1.317438   -1.193433    0.080403
C       -3.723757   -0.898288    0.209668
C       -1.240204    0.245671   -0.015747
C       -2.357646    1.134339   -0.009020
C       -3.594888    0.567978    0.105646
C       -1.747015    2.456819   -0.134613
H       -2.254697    3.411179   -0.167498
C       -0.396829    2.243755   -0.201214
H       -4.730053   -1.296363    0.297732
H       -4.505612    1.160793    0.124271
H        0.394206    2.974080   -0.298606
N       -0.085248    0.865853   -0.123842
H       -2.786543   -2.830124    0.276316
O       -0.243789   -1.837559    0.052777
Ni       1.322584   -0.645331   -0.170642
C        3.207208   -0.189872   -1.050343
C        2.993279    0.676095    0.001063
H        2.880808    0.062078   -2.057852
H        3.910104   -1.012670   -0.968346
H        2.143131   -1.837638   -0.198754
H        2.510215    1.627643   -0.212407
C        3.612025    0.530097    1.361533
H        4.038902   -0.464743    1.514225
H        4.416197    1.271034    1.470454
H        2.888719    0.734209    2.159509

28
Ni-H-t_157, G=-764.195113 a.u., freq(imag)=i38.50
C        3.020011   -2.091566   -0.115524
C        1.644650   -2.124565   -0.208199
C        0.723222   -1.031795   -0.163213
C        3.931806   -1.013383    0.049699
C        1.135159    0.321331   -0.005363
C        3.668186    0.336123    0.164685
C        2.404723    0.964787    0.142907
H        3.498800   -3.067786   -0.179458
H        1.171306   -3.095217   -0.333567
H        4.979604   -1.301741    0.090292
H        4.527964    0.993558    0.285551
C        0.721690    2.469877    0.175874
H        0.113039    3.362819    0.220785
C        2.101269    2.351394    0.257628
H        2.813510    3.156482    0.383620
O       -0.544288   -1.240183   -0.267657
N        0.137931    1.245135    0.017039
Ni      -1.561341    0.455076   -0.174236
C       -3.643748    0.355472   -0.703531
C       -3.246164   -0.833580   -0.147970
H       -3.591322    0.522145   -1.776261
H       -4.229462    1.073850   -0.138771
H       -2.167029    1.788702   -0.075666
H       -2.849797   -1.606972   -0.801184
C       -3.522317   -1.247207    1.272530
H       -3.835041   -0.399231    1.890451
H       -4.322325   -2.000604    1.295827
H       -2.633839   -1.703926    1.721841

28
Ni-H-t_158, G=-764.214844 a.u., freq(imag)=i42.73
C        1.442264   -2.428539   -0.179003
C        0.612147   -1.301759   -0.162143
C        1.255073   -0.027268   -0.021829
C        2.667935    0.111642    0.098284
C        3.462504   -1.060716    0.075210
C        2.840414   -2.291146   -0.061522
H        0.989692   -3.409665   -0.285251
C        3.161751    1.433551    0.232104
H        4.541887   -0.982046    0.164479
H        3.450322   -3.191504   -0.079316
C        2.288234    2.501858    0.240113
C        0.902629    2.273239    0.114559
H        4.232898    1.595432    0.327559
H        2.647430    3.520929    0.340866
H        0.190695    3.089313    0.115338
N        0.404332    1.046312   -0.011773
O       -0.692287   -1.319431   -0.265262
Ni      -1.415445    0.466119   -0.191257
C       -3.498784    0.613739   -0.729102
C       -3.266671   -0.592773   -0.120128
H       -3.411858    0.725496   -1.806868
H       -3.992008    1.425674   -0.204550
H       -1.867845    1.871050   -0.115133
H       -2.960765   -1.436409   -0.732179
C       -3.601145   -0.903856    1.313056
H       -3.799044    0.003191    1.893645
H       -4.495736   -1.540905    1.358507
H       -2.783333   -1.458464    1.785024

32
Ni-H-t_159, G=-803.825611 a.u., freq(imag)=i50.41
C       -3.373396    1.808164   -0.095906
C       -1.986027    1.964767   -0.132000
C       -1.005163    0.970290   -0.067914
C       -4.171366    0.661337    0.017892
C       -1.221608   -0.409376    0.028489
C       -3.769798   -0.666718    0.116235
C       -2.462943   -1.166364    0.119714
H       -3.925716    2.742019   -0.167486
H       -5.243192    0.837762    0.027912
H       -4.561434   -1.408633    0.195902
O        0.341166    1.278295   -0.102705
N       -0.169737   -1.265159    0.061131
C       -0.677418   -2.532779    0.171061
H       -0.010128   -3.382267    0.212501
C       -2.060167   -2.520934    0.213215
H       -2.712271   -3.379029    0.299392
C        0.741015    2.665501    0.009695
H        0.269772    3.120210    0.884108
H        1.818893    2.658134    0.143214
H        0.482002    3.209057   -0.902480
H       -1.646055    2.988411   -0.229023
Ni       1.549693   -0.533000   -0.147683
C        3.552979   -0.690224   -0.943894
C        3.424325    0.452714   -0.192581
H        3.345612   -0.690811   -2.011426
H        4.075168   -1.562095   -0.561272
H        2.060723   -1.873218   -0.059196
H        3.149678    1.361896   -0.727747
C        3.952873    0.616997    1.208078
H        4.169348   -0.348887    1.673346
H        4.883355    1.200132    1.186008
H        3.251850    1.160830    1.852584

32
Ni-H-t_160, G=-803.811889 a.u., freq(imag)=i59.80
C        3.458226   -1.385579    0.007958
C        2.035694   -1.483991   -0.072789
C        1.105050   -0.456128   -0.057993
C        4.178814   -0.232304    0.123943
C        1.146851    0.977022    0.038882
C        3.693743    1.114284    0.190872
C        2.428233    1.638599    0.157917
H        4.003351   -2.324872   -0.026859
H        5.259110   -0.335162    0.173837
H        4.480918    1.858940    0.285269
O       -0.161571   -0.993029   -0.159868
N       -0.014989    1.609730    0.015503
H        2.377767    2.718241    0.229949
C       -0.034401    3.075235    0.121998
H       -1.064287    3.420323    0.097207
H        0.417356    3.411042    1.063672
H        0.504213    3.540936   -0.712777
C       -0.028953   -2.368630   -0.237699
C        1.275785   -2.707603   -0.189760
H        1.680014   -3.709439   -0.230290
H       -0.945802   -2.929266   -0.317893
Ni      -1.586512    0.527777   -0.165856
C       -3.636217    0.235504   -0.811265
C       -3.201542   -0.850893   -0.089780
H       -3.520969    0.279437   -1.891523
H       -4.313597    0.964019   -0.375609
H       -2.392377    1.716012   -0.137120
H       -2.771293   -1.678773   -0.653736
C       -3.567755   -1.123377    1.344869
H       -3.958572   -0.229580    1.839561
H       -4.343182   -1.900372    1.384979
H       -2.713982   -1.495957    1.922806

32
Ni-H-t_161, G=-803.860231 a.u., freq(imag)=i59.78
C       -1.795157    2.284784   -0.122283
C       -0.905060    1.235881   -0.058212
C       -1.369498   -0.101232    0.021175
C       -2.770552   -0.354444    0.055950
C       -3.672624    0.739810   -0.008952
C       -3.188695    2.023504   -0.100367
H       -1.454859    3.310546   -0.192081
C       -3.181820   -1.706633    0.157742
H       -4.740617    0.547405    0.013835
H       -3.874133    2.862934   -0.154207
C       -2.236928   -2.707449    0.217254
C       -0.871258   -2.372187    0.163713
H       -4.242429   -1.939642    0.188150
H       -2.520970   -3.750741    0.297850
H       -0.110880   -3.142010    0.196163
N       -0.442842   -1.112916    0.065483
C        1.001232    2.695864    0.140950
H        0.523548    3.152394    1.011455
H        2.066969    2.592281    0.324533
H        0.830459    3.299646   -0.754443
O        0.478116    1.362086   -0.053637
Ni       1.377025   -0.527758   -0.144851
C        3.299768   -0.841746   -1.077356
C        3.374086    0.213899   -0.200328
H        3.031368   -0.688676   -2.120454
H        3.720172   -1.812454   -0.832959
H        1.775941   -1.907296   -0.084478
H        3.200368    1.206340   -0.612940
C        3.988300    0.144416    1.171769
H        4.096262   -0.888027    1.516040
H        4.986117    0.603016    1.150764
H        3.400177    0.698434    1.912983

30
Ni-H-t_162, G=-1031.254285 a.u., freq(imag)=i51.68
C        3.052622    1.040814    0.108305
C        1.637540    0.774461    0.062077
C        3.941245   -0.002965    0.097313
C        1.232057   -0.609291    0.003555
C        2.178896   -1.693528   -0.008885
C        3.516825   -1.382086    0.041421
C        1.367799   -2.887205   -0.073176
H        1.711783   -3.911618   -0.099071
C        0.069764   -2.455336   -0.094671
H        5.006241    0.202997    0.132890
H        4.276779   -2.159100    0.041820
H       -0.825184   -3.059919   -0.141082
N       -0.024379   -1.052682   -0.044406
H        3.411698    2.063522    0.152087
C        0.593343    3.572811    0.084043
H        1.649795    3.783742    0.266597
H        0.297967    3.993442   -0.884490
H       -0.015876    4.050230    0.858705
P        0.260013    1.777445    0.083871
Ni      -1.414542    0.403739   -0.157862
C       -3.286749   -0.170124   -1.138367
C       -3.142803   -0.978990   -0.042125
H       -2.883311   -0.466208   -2.105198
H       -3.970483    0.672550   -1.133988
H       -2.213565    1.629021   -0.240691
H       -2.629776   -1.928250   -0.172154
C       -3.817205   -0.758332    1.280391
H       -4.279316    0.230457    1.346624
H       -4.601432   -1.515893    1.416006
H       -3.117684   -0.883943    2.115567

36
Ni-H-t_163, G=-1109.871509 a.u., freq(imag)=i32.52
C       -3.696671    1.474270    0.176449
C       -2.325305    1.727286    0.091394
C       -1.259789    0.821416    0.008704
C       -4.386744    0.254653    0.206963
C       -1.351001   -0.570872   -0.005293
C       -3.874662   -1.039394    0.158214
C       -2.537298   -1.438414    0.064140
H       -4.324481    2.360918    0.228008
H       -2.058969    2.781728    0.088816
H       -5.468437    0.330876    0.278896
H       -4.603932   -1.846005    0.197103
N       -0.236045   -1.363881   -0.092564
C       -0.662834   -2.662020   -0.080876
H        0.057824   -3.464864   -0.143745
C        0.522996    2.548486   -1.545625
H        0.290088    1.994487   -2.459544
H       -0.189825    3.371374   -1.432197
H        1.527782    2.971970   -1.647270
C        0.700979    2.522850    1.355734
H        0.590965    1.951578    2.281966
H        1.705835    2.957541    1.336445
H       -0.027724    3.339502    1.349003
C       -2.043659   -2.756811    0.013845
H       -2.627130   -3.666874    0.041233
P        0.499626    1.401904   -0.098015
Ni       1.541268   -0.682323   -0.221812
C        3.504230   -0.568705   -1.043665
C        3.542329    0.077917    0.168072
H        3.314716   -0.020823   -1.964624
H        3.893943   -1.574305   -1.157186
H        1.982065   -2.081307   -0.285864
H        3.413365    1.158775    0.178055
C        4.034746   -0.538470    1.447159
H        4.119221   -1.625414    1.366880
H        5.025090   -0.129435    1.689815
H        3.378132   -0.299228    2.291837

36
Ni-H-t_164, G=-1109.903492 a.u., freq(imag)=i84.43
C       -2.483199    1.811384    0.164135
C       -1.358345    1.011091    0.056483
C       -1.502626   -0.403460    0.001213
C       -2.813241   -0.972343    0.052775
C       -3.938322   -0.114204    0.164565
C       -3.779150    1.251921    0.220747
H       -2.378488    2.892343    0.205876
C       -2.941535   -2.381385   -0.011454
H       -4.929117   -0.557800    0.204164
H       -4.643104    1.903070    0.306244
C       -1.812505   -3.157504   -0.120171
C       -0.552259   -2.532507   -0.160654
H       -3.930425   -2.829993    0.025791
H       -1.865179   -4.239190   -0.172990
H        0.346010   -3.128782   -0.241018
N       -0.378099   -1.208733   -0.102884
C        0.576338    2.728587    1.430678
H        0.459183    2.148514    2.350441
H        1.583565    3.158089    1.417138
H       -0.149327    3.548266    1.430723
P        0.356975    1.627575   -0.034047
C        0.398046    2.782322   -1.472326
H       -0.327602    3.593734   -1.356924
H        1.397673    3.219763   -1.562959
H        0.177133    2.232934   -2.391825
Ni       1.420471   -0.419060   -0.159302
C        3.324159    0.422867   -0.549108
C        3.557502   -0.406420    0.525449
H        3.184231    1.487792   -0.402219
H        3.592210    0.104042   -1.555201
H        1.943721   -1.781826   -0.283844
H        3.395492    0.006463    1.523404
C        4.328036   -1.696459    0.485503
H        4.386873   -2.110933   -0.523757
H        5.349348   -1.481095    0.831349
H        3.909286   -2.447567    1.159963

26
Ni-H-t_165, G=-1048.205011 a.u., freq(imag)=i55.02
C       -2.937016   -1.441378    0.142621
C       -1.537171   -1.051965    0.078663
C       -3.906225   -0.479375    0.131745
C       -1.271336    0.345709    0.003257
C       -2.289778    1.349058   -0.013903
C       -3.597175    0.942932    0.053467
C       -1.560812    2.603261   -0.099564
H       -1.975703    3.601559   -0.131997
C       -0.229729    2.262335   -0.125855
H       -4.950803   -0.769563    0.181977
H       -4.419343    1.653739    0.051131
H        0.622242    2.924579   -0.185956
N       -0.049527    0.877956   -0.058336
H       -3.188919   -2.494972    0.199252
S       -0.234769   -2.109447    0.087744
Ni       1.377181   -0.544973   -0.151372
C        3.227014    0.062788   -1.133083
C        3.058406    0.854388   -0.024653
H        2.822588    0.360220   -2.098923
H        3.935224   -0.759430   -1.138541
H        2.229986   -1.720486   -0.254758
H        2.533079    1.798854   -0.146741
C        3.738349    0.632390    1.295072
H        4.215896   -0.349487    1.351111
H        4.511003    1.400931    1.436051
H        3.039519    0.737912    2.133636

28
Ni-H-t_166, G=-1087.165864 a.u., freq(imag)=i49.25
C        3.489991   -1.789699    0.026478
C        2.126545   -2.005403   -0.072574
C        1.058738   -1.070344   -0.092519
C        4.233851   -0.593158    0.141357
C        1.234011    0.329967   -0.003131
C        3.764663    0.705326    0.184845
C        2.427659    1.139643    0.122931
H        4.092423   -2.696616    0.015216
H        1.815344   -3.044092   -0.148576
H        5.312403   -0.717517    0.204047
H        4.512116    1.491760    0.277614
C        0.589685    2.433716    0.071095
H       -0.118075    3.250538    0.067037
C        1.969626    2.481918    0.167823
H        2.584947    3.367355    0.258464
N        0.143000    1.145408   -0.031724
S       -0.567889   -1.653874   -0.235129
Ni      -1.598552    0.422105   -0.193703
C       -3.602856    0.412400   -0.894051
C       -3.455059   -0.630918   -0.009219
H       -3.445060    0.266510   -1.960136
H       -4.115960    1.324126   -0.609013
H       -2.105283    1.806424   -0.110398
H       -3.219289   -1.614179   -0.408293
C       -3.902461   -0.587903    1.427780
H       -4.060102    0.439933    1.769423
H       -4.847703   -1.137285    1.542807
H       -3.167452   -1.065036    2.084731

28
Ni-H-t_167, G=-1087.189519 a.u., freq(imag)=i50.76
C        1.996652   -2.298341   -0.032274
C        0.993617   -1.334188   -0.074665
C        1.383320    0.037138   -0.001632
C        2.764405    0.396125    0.111765
C        3.747314   -0.624446    0.149484
C        3.357184   -1.945557    0.077505
H        1.716096   -3.345951   -0.086183
C        3.084825    1.772596    0.181308
H        4.794493   -0.348399    0.234522
H        4.105198   -2.733571    0.106009
C        2.080939    2.712843    0.136842
C        0.745343    2.284078    0.022438
H        4.126846    2.070882    0.268489
H        2.292637    3.775761    0.186368
H       -0.064179    3.000208   -0.017923
N        0.396653    0.998574   -0.043635
S       -0.707274   -1.732877   -0.212971
Ni      -1.453095    0.419699   -0.200239
C       -3.439876    0.570054   -0.931311
C       -3.411817   -0.441859    0.003217
H       -3.277414    0.356495   -1.985228
H       -3.872258    1.537224   -0.701391
H       -1.866946    1.844057   -0.132218
H       -3.272791   -1.460904   -0.346536
C       -3.875747   -0.285681    1.426337
H       -3.919296    0.767051    1.723063
H       -4.880466   -0.717199    1.540774
H       -3.212387   -0.817785    2.115848

32
Ni-H-t_168, G=-1126.811893 a.u., freq(imag)=i51.38
C        3.586691   -1.613338    0.407242
C        2.210831   -1.850421    0.356853
C        1.174951   -0.929670    0.167065
C        4.299712   -0.411026    0.308896
C        1.279907    0.451773    0.013153
C        3.812597    0.882732    0.134275
C        2.483278    1.296384    0.004973
H        4.195928   -2.501301    0.557955
H        1.908031   -2.885513    0.491149
H        5.379825   -0.500941    0.386693
H        4.557569    1.674549    0.092112
C        0.630497    2.532533   -0.272720
H       -0.077036    3.336542   -0.419105
C        2.011429    2.612795   -0.179677
H        2.611691    3.510071   -0.241948
N        0.183954    1.244470   -0.159571
S       -0.523918   -1.553663    0.177303
C       -0.589973   -2.436188   -1.437191
H       -1.611899   -2.808084   -1.544278
H       -0.349709   -1.757697   -2.257099
H        0.096805   -3.284329   -1.419985
Ni      -1.575700    0.532410   -0.167807
C       -3.626396    0.499203   -0.801591
C       -3.500992   -0.350980    0.271341
H       -3.528267    0.136015   -1.822484
H       -4.072541    1.481868   -0.689389
H       -2.052396    1.892709   -0.341926
H       -3.339367   -1.409164    0.069679
C       -3.868341    0.002406    1.686006
H       -3.977768    1.082184    1.820480
H       -4.824124   -0.474407    1.942630
H       -3.127264   -0.369876    2.402500

32
Ni-H-t_169, G=-1126.847836 a.u., freq(imag)=i55.00
C        2.065885   -2.153379    0.448154
C        1.090398   -1.205207    0.205742
C        1.433005    0.163862    0.051976
C        2.810622    0.536804    0.124520
C        3.791450   -0.463596    0.354962
C        3.427905   -1.781479    0.515609
H        1.784507   -3.192513    0.590928
C        3.140385    1.904960   -0.036621
H        4.834944   -0.167285    0.409167
H        4.179988   -2.541187    0.701367
C        2.139174    2.823000   -0.253347
C        0.803902    2.382665   -0.303470
H        4.181239    2.212272    0.013385
H        2.351210    3.878335   -0.383002
H        0.002436    3.090489   -0.467117
N        0.443908    1.104517   -0.154813
S       -0.639775   -1.659514    0.123083
C       -0.763458   -2.350381   -1.580928
H       -0.170759   -3.265112   -1.639225
H       -1.815706   -2.594173   -1.748013
H       -0.422952   -1.623693   -2.320288
Ni      -1.415265    0.531893   -0.155068
C       -3.465153    0.653599   -0.791949
C       -3.427744   -0.140209    0.330387
H       -3.399358    0.220640   -1.788198
H       -3.817454    1.678534   -0.743474
H       -1.798478    1.923143   -0.322275
H       -3.368192   -1.218770    0.195310
C       -3.751940    0.331334    1.719596
H       -3.760363    1.422564    1.789770
H       -4.745982   -0.040274    2.003647
H       -3.045196   -0.067209    2.456484

26
Ni-H-t_170, G=-1110.458101 a.u., freq(imag)=i206.26
C        2.614516   -1.816221    0.158328
C        1.424487   -1.122152    0.041707
C        1.388463    0.264539   -0.002855
C        2.597101    1.018116    0.069700
C        3.814265    0.323233    0.188486
C        3.811730   -1.068681    0.230571
H        4.754723    0.865053    0.248101
H        4.751412   -1.606130    0.321673
C        0.805798    2.378624   -0.108402
H        0.131330    3.220437   -0.186277
N        0.296704    1.091801   -0.107063
C        2.179890    2.388403   -0.002389
H        2.813675    3.264986    0.023751
H        2.629769   -2.900143    0.192144
Cl      -0.169574   -1.924573   -0.062022
Ni      -1.389418    0.325781   -0.241816
C       -3.169517   -0.384699   -1.042209
C       -3.273775   -0.490866    0.327237
H       -2.807296   -1.216545   -1.642421
H       -3.657224    0.420009   -1.585573
H       -1.905930    1.658150   -0.403792
H       -2.943054   -1.420691    0.789220
C       -4.065096    0.444862    1.217874
H       -3.565338    1.409431    1.349159
H       -5.055573    0.642122    0.790641
H       -4.204147    0.005636    2.209761

26
Ni-H-t_171, G=-750.086560 a.u., freq(imag)=i89.91
C        2.000340   -2.149750   -0.084682
C        1.014276   -1.192488   -0.081336
C        1.293384    0.156896   -0.001436
C        2.630795    0.627856    0.077973
C        3.661691   -0.337180    0.078897
C        3.340949   -1.689408    0.000048
H        4.703712   -0.033752    0.139125
H        4.137531   -2.428028    0.000465
C        1.148119    2.337116    0.084660
H        0.661763    3.303355    0.104943
N        0.389996    1.187689    0.005620
C        2.501880    2.054887    0.133872
H        3.300048    2.782130    0.203226
H        1.763507   -3.206028   -0.149693
F       -0.353010   -1.481318   -0.163320
Ni      -1.363863    0.602810   -0.105087
C       -3.503620    0.758002    0.132907
C       -3.219040   -0.489366   -0.352532
H       -3.804975    1.565227   -0.525866
H       -3.648942    0.929337    1.197527
H       -1.700070    1.993218   -0.229537
H       -3.241508   -0.641360   -1.432567
C       -3.189790   -1.733820    0.498700
H       -3.049184   -1.496897    1.558457
H       -4.152305   -2.254066    0.396319
H       -2.408206   -2.430254    0.188151

34
Ni-H-t_172, G=-784.757024 a.u., freq(imag)=i59.01
C       -2.795747   -1.145973    0.199121
C       -1.468063   -0.757671    0.068479
C       -1.172546    0.591980   -0.048821
C       -2.162475    1.612407   -0.041396
C       -3.505805    1.207762    0.090357
C       -3.801527   -0.149316    0.207017
H       -3.075910   -2.191606    0.294280
H       -4.311312    1.938396    0.102332
H       -4.837810   -0.461124    0.308672
C       -0.082425    2.458814   -0.258698
H        0.767573    3.123368   -0.367312
C       -0.175291   -2.410401    1.304392
H        0.726030   -3.025391    1.275896
H       -0.112829   -1.713053    2.141952
H       -1.055323   -3.052236    1.439325
N        0.093405    1.094448   -0.182187
N       -0.282620   -1.635123    0.037794
C       -0.354915   -2.566817   -1.121151
H        0.549475   -3.177809   -1.148829
H       -1.236298   -3.216063   -1.040446
H       -0.427527   -1.982817   -2.040646
C       -1.417269    2.826828   -0.180733
H       -1.803447    3.837224   -0.219795
Ni       1.332982   -0.405328   -0.176024
C        3.277419   -0.013659   -0.950970
C        2.946067    0.986554   -0.066055
H        3.049096    0.083245   -2.009957
H        3.983227   -0.792589   -0.685617
H        2.132355   -1.646806   -0.104307
H        2.475224    1.879834   -0.460796
C        3.449896    1.065243    1.349808
H        3.841721    0.102843    1.693992
H        4.257172    1.808120    1.420002
H        2.655675    1.385870    2.032575

28
Ni-H-t_173, G=-764.195113 a.u., freq(imag)=i38.50
C        3.020011   -2.091566   -0.115524
C        1.644650   -2.124565   -0.208200
C        0.723222   -1.031795   -0.163214
C        3.931806   -1.013383    0.049699
C        1.135160    0.321331   -0.005363
C        3.668186    0.336123    0.164685
C        2.404724    0.964787    0.142907
H        3.498800   -3.067786   -0.179458
H        1.171306   -3.095217   -0.333568
H        4.979605   -1.301741    0.090293
H        4.527964    0.993558    0.285552
C        0.721690    2.469877    0.175874
H        0.113039    3.362819    0.220784
C        2.101269    2.351394    0.257628
H        2.813511    3.156482    0.383621
O       -0.544288   -1.240183   -0.267659
N        0.137932    1.245135    0.017038
Ni      -1.561341    0.455076   -0.174236
C       -3.643749    0.355472   -0.703529
C       -3.246165   -0.833580   -0.147969
H       -3.591323    0.522146   -1.776259
H       -4.229462    1.073850   -0.138770
H       -2.167028    1.788702   -0.075664
H       -2.849799   -1.606971   -0.801184
C       -3.522318   -1.247208    1.272531
H       -3.835040   -0.399232    1.890453
H       -4.322326   -2.000604    1.295828
H       -2.633839   -1.703928    1.721840

30
Ni-H-t_174, G=-765.341845 a.u., freq(imag)=i285.75
C       -2.123350    1.979017   -0.024059
C       -1.094532    1.054598   -0.063728
C       -1.380006   -0.300927    0.009696
C       -2.696447   -0.808439    0.131240
C       -3.749833    0.132651    0.173568
C       -3.452610    1.488299    0.095498
H       -4.784131   -0.189748    0.264380
H       -4.261366    2.213641    0.126138
C       -1.162497   -2.470531    0.073959
H       -0.648281   -3.423406    0.069616
N       -0.445764   -1.298357   -0.025709
O        0.289132    1.294294   -0.172135
C       -2.524306   -2.231496    0.170969
H       -3.297503   -2.983757    0.258146
C        0.683835    2.646438   -0.399441
H        1.768246    2.654876   -0.498267
H        0.222759    3.024942   -1.318379
H        0.386891    3.276000    0.446642
H       -1.946239    3.047509   -0.079862
Ni       1.281428   -0.584576   -0.158424
C        3.324239   -1.093501   -0.473896
C        3.150785    0.248582   -0.154785
H        3.402750   -1.412746   -1.509617
H        3.745201   -1.782517    0.254722
H        1.786486   -1.952795   -0.188024
H        3.092486    0.953707   -0.984365
C        3.480760    0.817160    1.205457
H        3.500847    0.032549    1.969024
H        4.468629    1.299327    1.193263
H        2.754307    1.573578    1.522636

30
Ni-H-t_175, G=-765.335463 a.u.
C        2.424742   -1.235453    0.096014
C        1.314291   -0.409584    0.017882
C        1.269229    0.990420    0.020461
C        2.555440    1.571874    0.109024
C        3.714015    0.771266    0.191947
C        3.691783   -0.622217    0.188849
H        2.659898    2.651257    0.115869
H        4.673746    1.278233    0.260029
H        4.606082   -1.202982    0.251286
C        0.017107    3.041977   -0.054734
H       -1.013801    3.395039   -0.068217
H        0.507456    3.455786    0.841297
H        0.533982    3.461714   -0.933576
C        0.540586   -2.479181   -0.052416
H       -0.258395   -3.201440   -0.117706
N        0.038374    1.589259   -0.048375
O        0.147064   -1.146053   -0.075126
C        1.887325   -2.583167    0.048686
H        2.441882   -3.511254    0.084519
Ni      -1.369270    0.381725   -0.245391
C       -2.819026   -0.860735   -1.028442
C       -2.939713   -0.878456    0.348286
H       -2.229887   -1.609754   -1.552465
H       -3.493278   -0.269573   -1.641800
H       -2.248819    1.499939   -0.439744
H       -2.393059   -1.641222    0.904159
C       -3.998872   -0.147440    1.129639
H       -4.492055    0.616442    0.521948
H       -4.761971   -0.859402    1.475755
H       -3.578788    0.336710    2.018047

34
Ni-H-t_176, G=-1071.401290 a.u., freq(imag)=i57.87
C        3.009602    0.838721    0.230739
C        1.643838    0.586027    0.085689
C        1.217090   -0.743555   -0.039762
C        2.125930   -1.844007   -0.031480
C        3.495252   -1.561351    0.116550
C        3.920149   -0.237774    0.246039
H        3.380984    1.856190    0.330529
H        4.227941   -2.365419    0.129820
H        4.980622   -0.027686    0.359844
C        0.000906   -2.535137   -0.283202
H       -0.889125   -3.138581   -0.416920
C        0.227960    2.758485    1.514475
H       -0.609202    3.461974    1.476383
H        0.114325    2.125125    2.398548
H        1.167267    3.315844    1.595792
N       -0.085914   -1.161333   -0.191870
C        0.507188    2.897683   -1.365819
H       -0.330664    3.599169   -1.423795
H        1.437599    3.454375   -1.211038
H        0.573926    2.351583   -2.310788
C        1.301049   -3.000436   -0.192696
H        1.616061   -4.034906   -0.240068
P        0.223568    1.698033    0.005741
Ni      -1.425292    0.270556   -0.223089
C       -3.406981   -0.255722   -0.963706
C       -3.073893   -1.151048    0.014783
H       -3.164266   -0.452885   -2.005528
H       -4.086349    0.567887   -0.773875
H       -2.180655    1.549274   -0.197978
H       -2.583240   -2.072822   -0.277372
C       -3.547796   -1.071097    1.440709
H       -3.975876   -0.090012    1.669425
H       -4.317756   -1.833298    1.626266
H       -2.727307   -1.267271    2.140297

28
Ni-H-t_177, G=-1087.165864 a.u., freq(imag)=i49.25
C        3.489990   -1.789700    0.026476
C        2.126544   -2.005404   -0.072576
C        1.058738   -1.070343   -0.092519
C        4.233851   -0.593161    0.141356
C        1.234011    0.329967   -0.003131
C        3.764663    0.705324    0.184845
C        2.427659    1.139642    0.122932
H        4.092421   -2.696617    0.015213
H        1.815342   -3.044092   -0.148578
H        5.312403   -0.717520    0.204046
H        4.512117    1.491758    0.277615
C        0.589687    2.433717    0.071097
H       -0.118073    3.250538    0.067040
C        1.969628    2.481918    0.167825
H        2.584949    3.367354    0.258467
N        0.143001    1.145408   -0.031723
S       -0.567890   -1.653872   -0.235129
Ni      -1.598552    0.422107   -0.193703
C       -3.602858    0.412409   -0.894045
C       -3.455059   -0.630917   -0.009223
H       -3.445064    0.266529   -1.960132
H       -4.115961    1.324132   -0.608999
H       -2.105281    1.806426   -0.110398
H       -3.219291   -1.614174   -0.408307
C       -3.902459   -0.587915    1.427777
H       -4.060102    0.439918    1.769429
H       -4.847700   -1.137300    1.542801
H       -3.167448   -1.065052    2.084723

30
Ni-H-t_178, G=-1088.337065 a.u., freq(imag)=i43.67
C       -2.424687    1.821884    0.437213
C       -1.297138    1.038068    0.207683
C       -1.441165   -0.338599    0.041526
C       -2.713082   -0.981782    0.080890
C       -3.844386   -0.175139    0.298098
C       -3.691630    1.201356    0.472544
H       -4.838055   -0.615537    0.337727
H       -4.569848    1.817322    0.646627
C       -1.057270   -2.472908   -0.265182
H       -0.464337   -3.362523   -0.431303
N       -0.434830   -1.243593   -0.167481
C       -2.428342   -2.370884   -0.125625
H       -3.137378   -3.187509   -0.164529
H       -2.334556    2.894081    0.586780
S        0.394997    1.611985    0.120978
C        0.483125    2.233910   -1.609550
H        1.524955    2.489843   -1.822878
H        0.136068    1.463686   -2.300741
H       -0.134354    3.129881   -1.700743
Ni       1.324649   -0.601578   -0.153155
C        3.395681   -0.794417   -0.652877
C        3.244780    0.263426    0.213595
H        3.390274   -0.647547   -1.729988
H        3.785445   -1.747112   -0.309553
H        1.698045   -1.996925   -0.336064
H        3.154607    1.262609   -0.208357
C        3.535041    0.193054    1.690693
H        3.560830   -0.841994    2.045415
H        4.510642    0.651745    1.904923
H        2.785774    0.739737    2.273701

34
Ni-H-t_179, G=-805.003217 a.u., freq(imag)=i49.12
C       -2.243987    1.541719   -0.051704
C       -1.237661    0.576330   -0.049008
C       -1.421200   -0.786496    0.066601
C       -2.744866   -1.214374    0.190116
C       -3.794078   -0.274815    0.191129
C       -3.568750    1.097131    0.072678
H       -2.979226   -2.269638    0.286101
H       -4.812147   -0.637877    0.288208
H       -4.398850    1.795736    0.077336
C       -0.281107   -2.589240   -1.104089
H        0.626200   -3.194332   -1.109037
H       -1.155302   -3.243302   -1.013936
H       -0.349161   -2.025645   -2.036380
C       -0.230562    2.539481   -0.263127
H        0.648477    3.154660   -0.367021
N       -0.222060   -1.633065    0.049499
C       -0.109960   -2.396271    1.335507
H       -0.981179   -3.046470    1.470824
H        0.795620   -3.003306    1.309557
H       -0.054205   -1.693211    2.168568
O        0.006855    1.157360   -0.177934
C       -1.551480    2.808216   -0.192764
H       -1.992336    3.794582   -0.235446
Ni       1.366727   -0.415992   -0.167540
C        3.398479   -0.086186   -0.859685
C        2.981721    0.997403   -0.125160
H        3.252158   -0.126517   -1.936599
H        4.086381   -0.816146   -0.443714
H        2.173353   -1.609545   -0.108957
H        2.518990    1.819642   -0.669596
C        3.371396    1.264697    1.302469
H        3.791021    0.376881    1.784164
H        4.131454    2.057348    1.329529
H        2.522312    1.621914    1.896713

28
Ni-H-t_180, G=-784.409745 a.u., freq(imag)=i81.05
C        3.055127   -2.103622   -0.088114
C        1.683230   -2.136130   -0.177052
C        0.755070   -1.042235   -0.142266
C        3.973810   -1.018800    0.063618
C        1.219121    0.299585    0.002647
C        3.723404    0.326983    0.164445
C        2.442404    0.944596    0.137043
H        3.532933   -3.079067   -0.142311
H        1.205866   -3.105571   -0.290920
H        5.019123   -1.312481    0.104068
H        4.576409    0.990788    0.275598
C        0.791693    2.482734    0.164049
H        0.106890    3.315798    0.191606
C        2.135643    2.353434    0.239375
H        2.848103    3.158427    0.354825
O       -0.501647   -1.233418   -0.239259
O        0.207340    1.237975    0.018779
Ni      -1.607748    0.382711   -0.185178
C       -3.607512    0.274151   -0.865102
C       -3.301531   -0.828813   -0.084271
H       -3.441318    0.260261   -1.940238
H       -4.267747    1.053587   -0.497169
H       -2.331291    1.650192   -0.119161
H       -2.885225   -1.705967   -0.576402
C       -3.758584   -1.009538    1.334898
H       -4.086611   -0.069160    1.787231
H       -4.605035   -1.710194    1.351147
H       -2.971934   -1.453041    1.954927

26
Ni-H-t_181, G=-745.931037 a.u., freq(imag)=i69.39
C        1.319150    2.332431    0.222259
C        2.622157    1.965068    0.285358
C        2.684986    0.518804    0.140180
C        1.364865    0.128595   -0.003883
C        3.650590   -0.507849    0.110633
C        0.828777   -1.146370   -0.172468
C        1.817186   -2.150230   -0.196695
C        3.181528   -1.813830   -0.058148
H        4.710860   -0.301704    0.214092
H        0.799862    3.275539    0.279758
H        3.451005    2.647111    0.420730
H        3.906696   -2.623856   -0.084316
O        0.505219    1.216133    0.041635
O       -0.483031   -1.270894   -0.285701
H        1.518272   -3.186450   -0.324136
Ni      -1.334994    0.454710   -0.167920
C       -3.368430    0.553415   -0.736500
C       -3.077956   -0.666342   -0.151296
H       -3.276936    0.692391   -1.810906
H       -3.956546    1.300204   -0.212284
H       -1.938512    1.802147   -0.049271
H       -2.729497   -1.476634   -0.785470
C       -3.456740   -1.041092    1.255217
H       -3.687168   -0.162559    1.866829
H       -4.344193   -1.689704    1.241213
H       -2.648206   -1.605880    1.730117

26
Ni-H-t_182, G=-1130.676464 a.u., freq(imag)=i110.38
C       -0.272311    2.270617   -0.240896
C       -1.584829    2.570878   -0.182926
C       -2.310866    1.322995   -0.045863
C       -1.328973    0.331378   -0.032717
C       -3.652683    0.926799    0.066371
C       -1.607276   -1.014332    0.086326
C       -2.930335   -1.417095    0.198775
C       -3.938769   -0.432689    0.186159
H       -4.452886    1.659254    0.060463
H        0.621984    2.863627   -0.338456
H       -2.002117    3.567273   -0.231332
H       -4.971154   -0.754927    0.273691
O       -0.065801    0.878200   -0.151285
H       -3.182895   -2.467449    0.294268
Cl      -0.225668   -2.124279    0.088071
Ni       1.459826   -0.536400   -0.157508
C        3.389239   -0.154490   -0.954750
C        3.029134    0.836667   -0.054561
H        3.143197   -0.068689   -2.011398
H        4.148390   -0.890177   -0.703728
H        2.374649   -1.649552   -0.098172
H        2.531024    1.716780   -0.460248
C        3.564276    0.948671    1.344683
H        4.008383    0.011199    1.690479
H        4.341423    1.725234    1.370355
H        2.788008    1.257361    2.053773

26
Ni-H-t_183, G=-770.304904 a.u., freq(imag)=i146.37
C       -0.393756    2.220608   -0.250712
C       -1.727692    2.414891   -0.185412
C       -2.356225    1.113409   -0.038849
C       -1.294549    0.214253   -0.029564
C       -3.653875    0.586475    0.085587
C       -1.450025   -1.144931    0.095935
C       -2.710084   -1.688453    0.220357
C       -3.805707   -0.795126    0.211488
H       -4.523573    1.234599    0.084726
H        0.453220    2.879136   -0.356789
H       -2.220226    3.376294   -0.235386
H       -4.802910   -1.211387    0.308020
O       -0.077976    0.848117   -0.157192
H       -2.850374   -2.758879    0.321011
F       -0.267778   -1.881492    0.088965
Ni       1.389863   -0.635768   -0.138126
C        3.316124   -0.410229   -0.936145
C        3.010975    0.643542   -0.079478
H        3.077297   -0.356912   -1.996786
H        4.046929   -1.163871   -0.655325
H        2.245257   -1.789609   -0.037381
H        2.556599    1.530708   -0.521917
C        3.562487    0.789738    1.309654
H        3.956549   -0.153497    1.697690
H        4.382079    1.521856    1.292696
H        2.810754    1.176500    2.006650

30
Ni-H-t_184, G=-785.579297 a.u., freq(imag)=i103.94
C        0.274166   -2.424155   -0.233918
C        1.599709   -2.669851   -0.163054
C        2.276662   -1.391684   -0.037027
C        1.255906   -0.449852   -0.043727
C        3.596090   -0.919188    0.080520
C        1.425597    0.917524    0.058347
C        2.727627    1.387328    0.175436
C        3.791262    0.455851    0.183398
H        4.440237   -1.599975    0.091386
H       -0.596083   -3.053016   -0.330316
H        2.054916   -3.650106   -0.196162
H        4.801504    0.841321    0.274961
O        0.014936   -1.042581   -0.163795
O        0.238543    1.644561    0.031828
H        2.942195    2.446058    0.260441
C        0.327169    3.089082    0.152699
H        0.792143    3.342138    1.108536
H        0.909039    3.484993   -0.683097
H       -0.694342    3.457972    0.115530
Ni      -1.381867    0.495241   -0.170617
C       -3.373814    0.234250   -0.880647
C       -2.991587   -0.830859   -0.082175
H       -3.203322    0.219994   -1.954942
H       -4.089689    0.969847   -0.524650
H       -2.231445    1.661309   -0.136419
H       -2.544653   -1.690313   -0.581356
C       -3.443059   -1.032226    1.337282
H       -3.839086   -0.112089    1.776124
H       -4.238647   -1.789861    1.358270
H       -2.632701   -1.408171    1.971897

32
Ni-H-t_185, G=-1090.392483 a.u., freq(imag)=i53.25
C       -3.556736    1.644968    0.297992
C       -2.212870    1.869242    0.116071
C       -1.140013    0.944730   -0.116612
C       -4.315985    0.432467    0.307724
C       -1.382823   -0.458369   -0.055945
C       -3.867014   -0.855081    0.198999
C       -2.508795   -1.269572    0.058946
H       -4.151232    2.544013    0.442819
H       -1.918092    2.914339    0.132229
H       -5.388196    0.561303    0.428105
H       -4.604022   -1.652258    0.244927
C       -0.696559   -2.601451   -0.057582
H        0.085808   -3.341998   -0.090214
C       -2.040310   -2.634987    0.043118
H       -2.654284   -3.522097    0.112624
O       -0.264672   -1.282049   -0.119325
P        0.492790    1.412527   -0.547947
C        0.715346    3.202542   -0.121288
H        1.762892    3.460031   -0.304837
H        0.106152    3.843399   -0.765963
H        0.486727    3.412532    0.928173
Ni       1.627483   -0.586982   -0.208572
C        3.633534   -0.629477   -0.801376
C        3.511219    0.298942    0.221167
H        3.533011   -0.326552   -1.841756
H        4.106130   -1.590285   -0.627128
H        2.137215   -1.964806   -0.074390
H        3.357587    1.340121   -0.051628
C        3.901480    0.035430    1.647219
H        3.982043   -1.034391    1.858673
H        4.878988    0.499072    1.841208
H        3.192442    0.485266    2.350391

34
Ni-H-t_186, G=-1091.631124 a.u., freq(imag)=i45.70
C       -2.793691   -1.144877    0.102020
C       -1.576988   -0.466714    0.023106
C       -1.397451    0.907723    0.035438
C       -2.577508    1.659669    0.140368
C       -3.828780    1.024078    0.223152
C       -3.956339   -0.366825    0.205631
H       -2.533447    2.744757    0.157720
H       -4.721689    1.636045    0.302607
H       -4.935271   -0.830867    0.271025
C        0.626783    2.568426    1.353306
H        1.644840    2.969625    1.314001
H       -0.076899    3.406769    1.349348
H        0.507502    2.008380    2.284986
C       -1.125303   -2.656445   -0.053953
H       -0.427708   -3.475008   -0.123631
C        0.422462    2.574870   -1.550638
H       -0.264934    3.419668   -1.441262
H        1.440253    2.964054   -1.658521
H        0.163472    2.020168   -2.456853
O       -0.532997   -1.379158   -0.072656
C       -2.465633   -2.557053    0.049519
H       -3.153628   -3.390392    0.085085
P        0.338865    1.453741   -0.087799
Ni       1.334209   -0.717314   -0.223977
C        3.259226   -0.707616   -1.063256
C        3.328023   -0.029095    0.139483
H        3.071351   -0.173998   -1.993268
H        3.651808   -1.714030   -1.161728
H        1.770678   -2.121075   -0.295019
H        3.228740    1.054072    0.121910
C        3.836528   -0.625275    1.420314
H        3.880297   -1.716583    1.374702
H        4.849053   -0.244716    1.614058
H        3.220743   -0.330143    2.277496

28
Ni-H-t_187, G=-1107.374680 a.u., freq(imag)=i63.39
C        3.516675   -1.785923    0.046943
C        2.158425   -2.006924   -0.045925
C        1.072994   -1.077195   -0.074579
C        4.264359   -0.579400    0.145702
C        1.311289    0.315310    0.002192
C        3.803052    0.714372    0.175284
C        2.447348    1.127841    0.110795
H        4.121341   -2.689664    0.044822
H        1.848825   -3.046449   -0.109491
H        5.341837   -0.706278    0.206033
H        4.540113    1.508761    0.255750
C        0.627550    2.450411    0.055359
H       -0.156064    3.191052    0.038128
C        1.973648    2.489724    0.142751
H        2.584450    3.378281    0.221562
O        0.198130    1.136601   -0.031249
S       -0.530792   -1.669003   -0.202116
Ni      -1.642305    0.365903   -0.198949
C       -3.595048    0.321894   -0.974520
C       -3.510029   -0.623564    0.034783
H       -3.382941    0.051072   -2.007105
H       -4.135714    1.250733   -0.825528
H       -2.231961    1.711935   -0.144366
H       -3.264622   -1.646139   -0.245506
C       -4.037992   -0.423843    1.425824
H       -4.209554    0.631966    1.653234
H       -4.994107   -0.957040    1.522638
H       -3.363063   -0.848476    2.176604

26
Ni-H-t_188, G=-1068.930525 a.u.
C       -0.406799    2.291791   -0.107876
C       -1.734083    2.524689    0.009466
C       -2.390019    1.234099    0.084844
C       -1.362992    0.293738    0.003562
C       -3.705145    0.755056    0.207714
C       -1.487079   -1.088497    0.028119
C       -2.811827   -1.535722    0.151043
C       -3.884801   -0.628036    0.238214
H       -4.550702    1.432291    0.275318
H        0.454578    2.935275   -0.196454
H       -2.199901    3.500409    0.038228
H       -4.891179   -1.027417    0.332168
O       -0.136172    0.927400   -0.114494
H       -3.007683   -2.603448    0.178602
S       -0.045269   -2.111932   -0.089548
Ni       1.429259   -0.480712   -0.245184
C        2.886986    0.805564   -1.010107
C        2.971714    0.852973    0.364578
H        2.290944    1.525959   -1.565881
H        3.577916    0.203943   -1.594005
H        2.343986   -1.589793   -0.351356
H        2.392757    1.611826    0.892973
C        4.012290    0.147100    1.191540
H        4.545705   -0.608195    0.608015
H        4.743651    0.877199    1.566655
H        3.564890   -0.342933    2.063033

30
Ni-H-t_189, G=-1108.575378 a.u., freq(imag)=i60.81
C        0.198289   -2.396477   -0.533198
C        1.502087   -2.738212   -0.497811
C        2.250653   -1.542848   -0.164430
C        1.296147   -0.534003   -0.024190
C        3.597306   -1.202232    0.034132
C        1.575085    0.782678    0.299476
C        2.918510    1.104229    0.513003
C        3.909376    0.116239    0.368421
H        4.381191   -1.946329   -0.062605
H       -0.706056   -2.947204   -0.732467
H        1.896467   -3.727437   -0.685069
H        4.946021    0.391837    0.532936
O        0.023150   -1.030836   -0.244269
H        3.198891    2.114534    0.794252
S        0.190709    1.903419    0.494409
C        0.329897    2.971674   -1.001769
H       -0.537321    3.635393   -0.990011
H        1.244779    3.560942   -0.918370
H        0.338782    2.370404   -1.911403
Ni      -1.452297    0.429720   -0.020643
C       -3.463991    0.114255   -0.788272
C       -3.044899   -1.004030   -0.107707
H       -3.290541    0.219162   -1.857010
H       -4.173387    0.808326   -0.347429
H       -2.295758    1.587117    0.168143
H       -2.560383   -1.786734   -0.689851
C       -3.453625   -1.357486    1.294964
H       -3.892852   -0.504330    1.819521
H       -4.201898   -2.161285    1.263404
H       -2.609180   -1.737302    1.881862

32
Ni-H-t_190, G=-800.037484 a.u., freq(imag)=i65.22
C       -2.599671    1.596140    0.225362
C       -3.446637    0.538349    0.203762
C       -1.369430   -0.306356   -0.034254
H       -4.521972    0.501660    0.287464
N       -2.679251   -0.613720    0.044333
N       -1.324201    1.060563    0.078092
C       -3.263635   -1.955272   -0.018877
H       -3.769243   -2.180700    0.923690
H       -3.981029   -2.002674   -0.841977
H       -2.463352   -2.673233   -0.186810
H       -2.798557    2.650040    0.331322
C       -0.071612    1.702266    0.022715
C        0.070314    3.084276    0.096086
N        0.965695    0.847937   -0.114041
C        1.355618    3.616596    0.021497
H       -0.793241    3.729354    0.204800
C        2.197311    1.385589   -0.189671
C        2.439993    2.753493   -0.126024
H        1.502242    4.690600    0.075508
H        3.019964    0.691846   -0.305398
H        3.456309    3.124857   -0.191597
Ni       0.314222   -1.115266   -0.222068
C        1.638301   -2.711631   -0.983527
C        2.298043   -2.030272    0.000054
H        1.725173   -2.416603   -2.027050
H        1.176855   -3.675235   -0.795422
H       -0.435617   -2.353921   -0.289741
H        2.955039   -1.220453   -0.305547
C        2.417581   -2.487156    1.428797
H        1.710074   -3.289160    1.658182
H        3.432451   -2.864893    1.612281
H        2.253932   -1.663627    2.133990

34
Ni-H-t_191, G=-876.248120 a.u., freq(imag)=i54.73
C        2.390358    1.266551    0.125368
C        2.006812    2.585779    0.134788
C        0.094318    1.372841   -0.043914
H        2.592983    3.488701    0.204552
N        0.619408    2.617657    0.031311
N        1.188019    0.563900    0.015766
C       -0.150200    3.864088    0.009236
H        0.009675    4.411089    0.941823
H        0.169580    4.477356   -0.836900
H       -1.204543    3.613871   -0.094558
C        1.089127   -0.810805   -0.034619
C        2.272695   -1.564281    0.025511
N       -0.163393   -1.286043   -0.139554
C        2.103331   -2.958976   -0.035310
C       -0.280718   -2.623992   -0.196787
C        0.820585   -3.484693   -0.148194
H        2.969063   -3.613600    0.005015
H       -1.284298   -3.023134   -0.282615
H        0.660121   -4.555814   -0.198255
C        3.538460   -0.861535    0.140740
H        4.448492   -1.451034    0.186977
C        3.600819    0.497930    0.189965
H        4.550231    1.014408    0.275875
Ni      -1.497584    0.363749   -0.203885
C       -3.541301    0.058660   -0.948458
C       -3.281712   -0.884214    0.006399
H       -3.340455   -0.135115   -1.999895
H       -4.134795    0.939878   -0.728291
H       -2.150604    1.656688   -0.224632
H       -2.907908   -1.848677   -0.328978
C       -3.728401   -0.799392    1.440714
H       -4.068658    0.207216    1.700204
H       -4.561136   -1.495303    1.609969
H       -2.928666   -1.087857    2.133172

30
Ni-H-t_192, G=-761.513897 a.u., freq(imag)=i57.64
C       -2.915561    0.941608    0.224388
C       -0.508417    1.740293    0.013159
C       -0.480185    3.122991    0.052036
C       -3.439142   -0.317730    0.216020
C       -1.203877   -0.518717   -0.024300
H       -4.459663   -0.656498    0.304800
N       -2.379258   -1.199863    0.062952
N       -1.552546    0.793289    0.076145
C       -2.528203   -2.647304    0.013402
H       -2.937148   -3.019295    0.958434
H       -3.197770   -2.929092   -0.805370
H       -1.543021   -3.081353   -0.152857
C        1.590760    2.253312   -0.184888
H        2.658051    2.111186   -0.295597
C        0.896955    3.452028   -0.077874
H        1.323969    4.446808   -0.089292
H       -3.388890    1.905822    0.319743
H       -1.316669    3.802457    0.153286
N        0.728404    1.186031   -0.129193
Ni       0.660069   -0.793459   -0.227034
C        2.452419   -1.762896   -0.985577
C        2.825628   -0.883923   -0.007282
H        2.404814   -1.452841   -2.026925
H        2.391027   -2.829222   -0.798672
H        0.342976   -2.233759   -0.263694
H        3.094989    0.124886   -0.299292
C        3.128850   -1.269858    1.415379
H        2.773993   -2.279820    1.644103
H        4.213287   -1.238504    1.592748
H        2.666569   -0.568950    2.119448

32
Ni-H-t_193, G=-837.717046 a.u., freq(imag)=i40.97
C        2.624212    0.541697    0.127128
C        0.842859   -1.078036   -0.062965
C        1.705249   -2.168086   -0.023880
C        3.100505   -1.863317    0.096061
C        3.551656   -0.555902    0.170020
C        2.590076    1.930938    0.163518
C        0.422183    1.245426   -0.031980
H        3.834849   -2.664536    0.131172
H        4.611264   -0.344180    0.260744
H        3.381514    2.658367    0.247511
N        1.253633    2.318766    0.065704
N        1.283117    0.203835    0.008764
C        0.812301    3.706168    0.069845
H        1.094004    4.190550    1.010116
H        1.266337    4.249586   -0.764686
H       -0.272516    3.716152   -0.034650
C       -0.484053   -2.729797   -0.217108
H       -1.423619   -3.261715   -0.305791
C        0.790441   -3.277002   -0.129765
H        1.030993   -4.332205   -0.140099
N       -0.460486   -1.334849   -0.176417
Ni      -1.366615    0.534423   -0.204946
C       -3.419818    0.544191   -0.892898
C       -3.268149   -0.511499   -0.036345
H       -3.263776    0.426014   -1.962523
H       -3.897769    1.465259   -0.576498
H       -1.778433    1.940329   -0.172637
H       -2.991871   -1.475557   -0.452637
C       -3.680763   -0.502862    1.410800
H       -3.886925    0.511742    1.766326
H       -4.589974   -1.105462    1.547354
H       -2.902888   -0.943969    2.043849

29
Ni-H-t_194, G=-744.311321 a.u., freq(imag)=i78.90
C       -1.687261   -0.748823    0.070405
C       -2.831718   -1.549498    0.200623
C       -2.384094   -2.881590    0.195971
C       -0.990108   -2.839234    0.063353
N       -0.569153   -1.553906   -0.012178
H       -3.855500   -1.207221    0.287044
H       -2.991924   -3.773466    0.278278
H       -0.284636   -3.657542    0.017692
C       -1.463546    0.659845    0.011617
C       -2.489431    1.628244    0.075969
N       -0.149240    1.039721   -0.115163
C       -2.175223    2.972001    0.013336
H       -3.517396    1.296240    0.174291
C        0.127434    2.355014   -0.173650
C       -0.831640    3.354706   -0.114558
H       -2.960713    3.721382    0.062695
H        1.173309    2.624449   -0.270660
H       -0.535829    4.396711   -0.167016
Ni       1.053154   -0.639354   -0.191503
C        3.039242   -0.567744   -0.973360
C        2.867231    0.442970   -0.056938
H        2.841263   -0.404271   -2.030228
H        3.602313   -1.463068   -0.733499
H        1.645880   -1.969979   -0.174744
H        2.587790    1.419603   -0.438525
C        3.371333    0.397201    1.362453
H        3.588340   -0.628481    1.676470
H        4.293990    0.986798    1.460116
H        2.640233    0.821510    2.060220

29
Ni-H-t_195, G=-764.552414 a.u., freq(imag)=i62.72
C        1.159137    2.471430   -0.160242
C        0.246775    3.471863   -0.087567
C       -1.042852    2.857660    0.003375
C       -0.847241    1.507577   -0.018670
O        0.514712    1.249466   -0.120726
H        2.233438    2.443023   -0.235357
H        0.460933    4.531086   -0.096429
H       -1.992911    3.367892    0.075261
C       -1.686314    0.329353    0.039596
C       -3.078774    0.408050    0.157846
N       -1.044725   -0.870329   -0.024591
C       -3.822261   -0.764596    0.211078
H       -3.561581    1.377620    0.207115
C       -1.777718   -2.003958    0.028836
C       -3.160997   -1.993450    0.146152
H       -4.902991   -0.721517    0.302306
H       -1.224859   -2.932319   -0.026277
H       -3.702862   -2.931660    0.184707
Ni       0.880575   -0.795504   -0.195630
C        2.764077   -1.591545   -0.908851
C        2.989990   -0.528453   -0.067372
H        2.648152   -1.447794   -1.980733
H        2.926677   -2.613674   -0.580408
H        0.915315   -2.232783   -0.200460
H        3.083956    0.454885   -0.526612
C        3.422870   -0.649144    1.368212
H        3.263405   -1.658438    1.758067
H        4.494135   -0.418954    1.446025
H        2.898324    0.064594    2.014005

31
Ni-H-t_196, G=-840.740087 a.u., freq(imag)=i169.41
C       -3.244737    1.660971    0.008812
C       -1.847030    1.776609   -0.076484
C       -0.941919    0.706349   -0.069943
C       -4.009400    0.496300    0.115905
C       -1.101013   -0.662212    0.007298
C       -3.623633   -0.855253    0.165878
C       -2.341285   -1.408328    0.119656
H       -3.801044    2.594879   -0.010536
H       -5.081926    0.662279    0.168778
H       -4.441475   -1.567757    0.251166
O        0.349195    1.168721   -0.166553
N       -0.035439   -1.490226   -0.015167
C       -0.542081   -2.767055    0.080276
H        0.128108   -3.615959    0.081626
C        0.266014    2.560844   -0.239961
C       -1.019837    2.964179   -0.189042
H       -1.366068    3.987717   -0.226984
H        1.208964    3.077553   -0.323361
C       -1.924195   -2.767403    0.164130
H       -2.562928   -3.635813    0.246012
Ni       1.646717   -0.599033   -0.157125
C        3.770872   -0.748788   -0.529754
C        3.378252    0.528248   -0.167917
H        3.851428   -1.034235   -1.575161
H        4.292803   -1.389302    0.177107
H        2.337147   -1.871582   -0.197851
H        3.154970    1.229291   -0.974583
C        3.609678    1.113279    1.202881
H        3.802748    0.336101    1.948563
H        4.483833    1.778046    1.176488
H        2.761761    1.717067    1.546437

27
Ni-H-t_197, G=-726.041867 a.u., freq(imag)=i206.02
C        0.109012    2.639375   -0.040077
C       -1.074864    3.280336    0.117590
C       -2.100557    2.280313    0.204886
C       -1.490726    1.059716    0.094797
O       -0.117955    1.270414   -0.055221
H        1.134220    2.951380   -0.156178
H       -1.212536    4.351963    0.165699
H       -3.160449    2.446700    0.329950
C       -1.847050   -0.326531    0.083815
C       -3.064597   -0.993436    0.207314
N       -0.826513   -1.254130   -0.080073
C       -2.776167   -2.374404    0.113416
H       -4.035036   -0.534650    0.348230
C       -1.401573   -2.491985   -0.062229
H       -3.486419   -3.189371    0.168022
H       -0.797016   -3.380691   -0.176244
Ni       0.891385   -0.572051   -0.254862
C        2.668147    0.118375   -1.081873
C        2.804443    0.187568    0.286070
H        2.298355    0.966968   -1.653775
H        3.130965   -0.679102   -1.656377
H        1.367731   -1.922738   -0.422044
H        2.489353    1.104565    0.783555
C        3.605501   -0.778984    1.133789
H        3.099313   -1.742628    1.243907
H        4.586545   -0.970512    0.682892
H        3.766022   -0.370926    2.135800

17
Ni-I-c_031, G=-924.899952 a.u.
C       -2.570983    0.610792    0.034752
H       -3.419846    1.281011    0.005632
C       -2.645160   -0.691826    0.252194
H       -3.538427   -1.275937    0.430662
F       -1.504009   -1.454017    0.268044
Cl      -1.015476    1.390958   -0.236235
Ni       0.344261   -0.427105   -0.081253
C        2.089495    0.257254   -0.362056
C        2.365898   -1.199802   -0.207449
H        2.126931    0.633534   -1.388278
H        1.381428   -1.799823   -0.014460
H        2.956405   -1.458537    0.675430
H        2.740926   -1.692369   -1.107935
C        2.560272    1.230542    0.686659
H        2.396400    0.862620    1.705489
H        3.641852    1.399749    0.570614
H        2.077065    2.206798    0.576943

17
Ni-I-c_032, G=-863.163047 a.u.
C       -2.456482    0.692810    0.028079
H       -3.328622    1.342210    0.016692
C       -2.651640   -0.605147    0.236178
H       -3.553481   -1.173359    0.406886
F       -1.526170   -1.451679    0.251559
S       -0.885927    1.446998   -0.230030
Ni       0.248454   -0.400070   -0.076034
C        1.995058    0.211533   -0.361316
C        2.290223   -1.265338   -0.195822
H        2.094400    0.565595   -1.390751
H        1.336061   -1.864323    0.020182
H        2.920969   -1.492721    0.669184
H        2.683768   -1.749097   -1.094270
C        2.585197    1.169125    0.654144
H        2.412494    0.830033    1.682055
H        3.672834    1.274523    0.515371
H        2.141100    2.164341    0.552484

21
Ni-I-c_033, G=-902.803200 a.u.
C        2.466449    0.052396   -0.441479
H        3.410638    0.531964   -0.679592
C        2.403958   -1.259680   -0.263515
H        3.204173   -1.986918   -0.313524
F        1.198722   -1.860829    0.025501
S        0.998525    1.071191   -0.417402
C        1.296457    2.104847    1.079579
H        0.418273    2.744625    1.191912
H        1.433274    1.482646    1.964122
H        2.175511    2.727193    0.899059
Ni      -0.457816   -0.511510    0.126472
C       -2.107029    0.398383    0.239841
C       -2.540733   -1.002041    0.564738
H       -2.073131    1.073923    1.099534
H       -1.653334   -1.744769    0.537085
H       -3.224541   -1.436780   -0.169267
H       -2.912215   -1.134004    1.583880
C       -2.600341    1.042646   -1.033572
H       -2.521143    0.373288   -1.897140
H       -3.660900    1.314744   -0.925660
H       -2.055224    1.965460   -1.256243

21
Ni-I-c_034, G=-534.762498 a.u.
C       -2.288603    0.592159    0.060049
H       -3.124075    1.292554    0.050364
C       -2.493589   -0.865280    0.259338
H       -3.498028   -1.273639    0.423216
N       -1.063827    0.958312   -0.100663
O       -1.507862   -1.601511    0.234742
C       -0.753143    2.369507   -0.311407
H       -0.101773    2.705153    0.500740
H       -0.199560    2.466702   -1.249964
H       -1.655660    2.986563   -0.342841
Ni       0.182797   -0.501278   -0.076080
C        1.918896    0.214075   -0.337892
C        2.199231   -1.257039   -0.349929
H        1.967347    0.694975   -1.318627
H        1.240245   -1.879958   -0.133004
H        2.857136   -1.596572    0.454830
H        2.512477   -1.655759   -1.317455
C        2.487976    1.045915    0.789368
H        2.322202    0.588794    1.771437
H        3.574747    1.156859    0.661217
H        2.071700    2.057990    0.799876

25
Ni-I-c_035, G=-840.781175 a.u.
C       -2.177957    1.133811    0.077637
H       -2.984577    1.859970    0.115922
C       -2.485331   -0.290615    0.161873
H       -3.527206   -0.600784    0.276136
N       -1.542967   -1.172851    0.104902
C       -0.176077    3.262841   -0.184917
H        0.504543    3.551832    0.622733
H        0.316442    3.474760   -1.139893
H       -1.097328    3.846668   -0.111716
C       -1.881848   -2.590441    0.198444
H       -1.546649   -3.102544   -0.710296
H       -1.351350   -3.032268    1.049223
H       -2.958322   -2.750649    0.324211
P       -0.543453    1.472588   -0.069230
Ni       0.351854   -0.496155   -0.112714
C        2.218379   -0.156020   -0.320005
C        2.198375   -1.648370   -0.463987
H        2.406302    0.383368   -1.250879
H        1.133223   -2.083604   -0.305261
H        2.767130   -2.177759    0.305942
H        2.451672   -2.009938   -1.463103
C        2.913366    0.436245    0.888503
H        2.586999   -0.028418    1.826469
H        3.999837    0.282795    0.812729
H        2.746485    1.515360    0.962645

21
Ni-I-c_036, G=-857.730167 a.u.
C       -2.631556    0.036141    0.222877
H       -3.707993    0.084109    0.382323
C       -1.911008    1.290659    0.037571
H       -2.472893    2.225850    0.022049
N       -0.626788    1.286699   -0.112863
C        0.048540    2.565916   -0.325531
H        0.766102    2.724812    0.484071
H        0.605275    2.516798   -1.266126
H       -0.658082    3.400303   -0.358203
S       -1.865998   -1.412775    0.183387
Ni       0.257580   -0.421113   -0.124077
C        2.128422   -0.020798   -0.286509
C        2.115749   -1.501802   -0.444936
H        2.300089    0.540387   -1.207725
H        1.044302   -1.945327   -0.267180
H        2.681698   -2.045000    0.317255
H        2.345180   -1.861391   -1.450307
C        2.783207    0.563337    0.944501
H        2.484675    0.043944    1.862223
H        3.876618    0.474483    0.862151
H        2.566127    1.628997    1.061637

21
Ni-I-c_037, G=-919.937855 a.u.
C       -2.669570    0.243958    0.226254
H       -3.738632    0.214687    0.351046
C       -1.857206    1.309934    0.038025
H       -2.344018    2.289149    0.057483
N       -0.523508    1.279333   -0.189300
C        0.173281    2.548969   -0.273080
H        0.642918    2.843497    0.679196
H        0.962741    2.506701   -1.031672
H       -0.515492    3.356357   -0.560883
Cl      -1.893385   -1.364705    0.186391
Ni       0.263617   -0.406443   -0.148979
C        2.112847   -0.081425   -0.282654
C        2.092879   -1.587723   -0.351976
H        2.347908    0.400844   -1.235534
H        1.021928   -2.002358   -0.221843
H        2.629616   -2.080900    0.464479
H        2.393712   -2.003794   -1.317170
C        2.820300    0.554369    0.897700
H        2.530922    0.086494    1.845909
H        3.914139    0.464014    0.803507
H        2.589905    1.621881    0.967722

21
Ni-I-c_038, G=-559.564716 a.u.
C        2.612168   -0.675222   -0.226247
H        3.555509   -1.154447   -0.421948
C        2.235748    0.611764   -0.121872
H        3.017611    1.374398   -0.135008
N        0.935634    1.008866   -0.026620
C        0.670986    2.365379    0.403562
H       -0.272730    2.723887   -0.019425
H        0.604223    2.472029    1.500012
H        1.463872    3.045427    0.055451
F        1.533744   -1.607554   -0.179521
Ni      -0.182266   -0.462977    0.078068
C       -1.918525    0.191140    0.320201
C       -2.189014   -1.297918    0.380312
H       -2.026301    0.695813    1.284480
H       -1.235324   -1.906477    0.173902
H       -2.867796   -1.659158   -0.399129
H       -2.506313   -1.662737    1.360856
C       -2.549407    0.961025   -0.824459
H       -2.401076    0.454861   -1.785386
H       -3.634097    1.084481   -0.677232
H       -2.119005    1.964199   -0.909449

29
Ni-I-c_039, G=-594.236922 a.u.
C        2.396204    0.216681   -0.179081
H        3.484995    0.152643   -0.276918
C        1.809153    1.433129   -0.039486
H        2.304559    2.395490   -0.115617
N        1.665217   -0.918179   -0.218546
N        0.345247    1.436628    0.073884
C        2.354949   -2.188068   -0.151385
H        1.818707   -2.951574   -0.730931
H        3.371070   -2.117797   -0.572023
H        2.459522   -2.577471    0.877876
C       -0.240751    2.173079   -1.075681
H       -1.329678    2.203997   -0.996528
H        0.145422    3.202821   -1.095512
H        0.046806    1.669764   -2.000193
C       -0.073471    2.084548    1.343658
H        0.294268    3.120694    1.377184
H       -1.164333    2.087730    1.424244
H        0.355653    1.531167    2.180416
Ni      -0.179265   -0.471628    0.068782
C       -2.080283   -0.485168    0.367510
C       -1.747088   -1.950983    0.354267
H       -2.336374   -0.116503    1.366590
H       -0.616987   -2.138743    0.132982
H       -2.224471   -2.518165   -0.451564
H       -1.874425   -2.466643    1.310504
C       -3.056240    0.000362   -0.691085
H       -2.736143   -0.282177   -1.702315
H       -4.067221   -0.412040   -0.542415
H       -3.160019    1.091751   -0.671344

25
Ni-I-c_040, G=-574.821968 a.u.
C       -2.473084    0.429949   -0.099635
H       -3.548079    0.380966   -0.206857
C       -1.683357    1.521357   -0.009541
H       -2.145625    2.510740   -0.024942
N       -0.326866    1.437486    0.117070
C        0.442712    2.645869   -0.090330
H        1.382481    2.602597    0.468681
H        0.696056    2.831465   -1.149106
H       -0.111686    3.525470    0.272380
O       -1.779462   -0.807986   -0.208017
C       -2.298272   -1.828354    0.652333
H       -3.349486   -2.017587    0.403300
H       -1.718495   -2.737006    0.469701
H       -2.220630   -1.530104    1.704311
Ni       0.210023   -0.312611   -0.180887
C        2.086710   -0.257411   -0.298679
C        1.854161   -1.728138   -0.573526
H        2.425827    0.300340   -1.176499
H        0.741563   -2.002147   -0.464002
H        2.332474   -2.399891    0.147676
H        2.084820   -2.043107   -1.594974
C        2.874260    0.083811    0.953774
H        2.496589   -0.455792    1.830673
H        3.941599   -0.167905    0.845112
H        2.816924    1.154057    1.177656

29
Ni-I-c_041, G=-880.880294 a.u.
C       -0.682089    2.153753    0.030715
H       -0.670278    3.249512    0.052362
C       -1.897457    1.510000    0.142071
H       -2.821911    2.069565    0.239607
N        0.513852    1.555674   -0.113050
C        1.693328    2.395621   -0.189405
H        2.332096    2.106600   -1.033436
H        1.416553    3.450751   -0.329247
H        2.307156    2.337218    0.721852
C       -2.911491   -0.881338   -1.254485
H       -2.903241   -1.977011   -1.281894
H       -3.940475   -0.541995   -1.088140
H       -2.570861   -0.503939   -2.223002
C       -2.568996   -0.976336    1.590628
H       -3.607228   -0.639861    1.692686
H       -2.557068   -2.071478    1.546794
H       -2.008820   -0.654979    2.473479
P       -1.780079   -0.249358    0.074876
Ni       0.512460   -0.331522   -0.161230
C        2.377643   -0.771167   -0.322214
C        1.726820   -2.109858   -0.460230
H        2.792355   -0.378190   -1.253807
H        0.562793   -2.045073   -0.298055
H        2.004649   -2.836467    0.310405
H        1.791506   -2.559326   -1.454779
C        3.275188   -0.552126    0.881113
H        2.798230   -0.889601    1.809768
H        4.226636   -1.099836    0.784540
H        3.525584    0.506079    1.004353

25
Ni-I-c_042, G=-897.823959 a.u.
C       -2.378629    0.922440   -0.133698
H       -3.416501    1.217463   -0.215845
C       -1.348366    1.820937   -0.020871
H       -1.607508    2.881143    0.071091
N       -0.039175    1.515978   -0.033393
C        0.922178    2.586892    0.139768
H        1.410912    2.553652    1.124954
H        1.711950    2.536000   -0.620345
H        0.436592    3.569131    0.049007
S       -1.951141   -0.762476   -0.385447
C       -2.206791   -1.559042    1.266234
H       -3.274621   -1.558143    1.497771
H       -1.852255   -2.592953    1.203891
H       -1.657359   -1.016026    2.037646
Ni       0.349189   -0.294879   -0.296551
C        2.246655   -0.370763   -0.261775
C        1.907639   -1.791956   -0.615227
H        2.670167    0.201942   -1.091421
H        0.757456   -1.967155   -0.618551
H        2.245521   -2.533070    0.116497
H        2.189835   -2.095332   -1.626989
C        2.962566   -0.132815    1.054344
H        2.483161   -0.670277    1.881632
H        4.011565   -0.466778    1.009939
H        2.974754    0.930640    1.312410

25
Ni-I-c_043, G=-959.597220 a.u.
C        2.647376   -0.146297    0.077609
H        3.718517   -0.286469    0.145610
C        2.025468    1.019133    0.194423
H        2.615354    1.918042    0.369594
N        0.589066    1.217221    0.063510
C        0.350458    1.923739   -1.243366
H       -0.716078    2.119977   -1.351795
H        0.896840    2.874576   -1.263843
H        0.694157    1.291690   -2.063783
C        0.136436    2.092947    1.193062
H       -0.926693    2.302911    1.076774
H        0.308031    1.579745    2.140684
H        0.691259    3.039310    1.184316
Cl       1.762174   -1.633581   -0.219918
Ni      -0.352420   -0.529861    0.057419
C       -2.182244   -0.146014    0.400457
C       -2.207003   -1.638703    0.284455
H       -2.257336    0.223182    1.427217
H       -1.152259   -2.072005    0.058645
H       -2.789374   -2.013948   -0.561177
H       -2.459665   -2.163448    1.209309
C       -2.974686    0.667053   -0.596611
H       -2.788031    0.360367   -1.631922
H       -4.051406    0.542253   -0.409227
H       -2.770824    1.739107   -0.504267

25
Ni-I-c_044, G=-599.231998 a.u.
C        2.451233   -1.070233   -0.127038
H        3.361695   -1.651313   -0.178048
C        2.305451    0.232367    0.051539
H        3.177417    0.872058    0.168119
N        0.996173    0.871890    0.073480
C        0.890438    1.761824   -1.131116
H       -0.076065    2.265616   -1.116565
H        1.689785    2.512875   -1.116083
H        0.977363    1.159155   -2.036517
C        0.885524    1.699066    1.318360
H       -0.081415    2.203783    1.322960
H        0.966041    1.051999    2.193198
H        1.684042    2.450907    1.345028
F        1.325121   -1.849723   -0.277330
Ni      -0.344899   -0.572215    0.026389
C       -2.039392    0.167211    0.400358
C       -2.384217   -1.285235    0.224420
H       -2.036296    0.500669    1.442555
H       -1.449405   -1.924689   -0.014760
H       -3.029357   -1.490273   -0.633854
H       -2.756383   -1.775053    1.127930
C       -2.643413    1.172863   -0.551517
H       -2.527993    0.880614   -1.601142
H       -3.721493    1.272024   -0.356746
H       -2.213814    2.170737   -0.413385

25
Ni-I-c_045, G=-574.849834 a.u.
C        2.221718   -1.245672   -0.243731
H        3.119959   -1.860814   -0.373464
C        2.336329    0.089166   -0.062398
H        3.260254    0.659776   -0.043527
O        1.068227   -1.867204   -0.274630
N        1.076244    0.832881    0.079865
C        0.922845    1.789694   -1.046749
H        0.923093    1.233779   -1.985575
H       -0.012568    2.345057   -0.947383
H        1.763062    2.499155   -1.052966
C        1.048774    1.572110    1.367912
H        1.149652    0.859411    2.187877
H        1.883939    2.286504    1.411351
H        0.105571    2.116254    1.467264
Ni      -0.290086   -0.575525    0.034072
C       -1.974097    0.253853    0.393862
C       -2.371177   -1.197036    0.263840
H       -2.027066    0.617273    1.426140
H       -1.468426   -1.873447    0.006857
H       -3.053536   -1.402815   -0.567215
H       -2.743677   -1.657087    1.183713
C       -2.605645    1.226118   -0.587572
H       -2.460786    0.909202   -1.628340
H       -3.690510    1.329369   -0.426874
H       -2.178568    2.231131   -0.484865

29
Ni-I-c_046, G=-614.503581 a.u.
C        2.422585    0.386367   -0.083703
H        3.506776    0.370688   -0.118089
C        1.691435    1.486550    0.064294
H        2.146591    2.469605    0.147636
O        1.785032   -0.824135   -0.241738
N        0.233858    1.419442    0.068342
C       -0.271649    2.120019   -1.156571
H        0.111255    1.615833   -2.045295
H       -1.361334    2.096926   -1.161847
H        0.067223    3.163557   -1.158938
C        2.603245   -2.012482   -0.099460
H        3.466976   -1.937705   -0.765082
H        2.922755   -2.124587    0.940192
H        1.978845   -2.852523   -0.400470
C       -0.283488    2.112456    1.288752
H       -1.374150    2.094351    1.276252
H        0.081948    1.599389    2.179725
H        0.058707    3.155008    1.304285
Ni      -0.222061   -0.501699    0.045660
C       -2.082603   -0.604430    0.389346
C       -1.726086   -2.057833    0.268138
H       -2.259570   -0.279876    1.419175
H       -0.596386   -2.200648    0.039620
H       -2.195378   -2.566330   -0.578302
H       -1.838771   -2.635586    1.189089
C       -3.077796   -0.031936   -0.596160
H       -2.813594   -0.255148   -1.636202
H       -4.077314   -0.453685   -0.415531
H       -3.177979    1.053024   -0.487008

33
Ni-I-c_047, G=-920.563566 a.u.
C       -2.187484    1.064630    0.161183
H       -3.245001    1.316694    0.261204
C       -1.235681    1.996799    0.086471
H       -1.501066    3.051664    0.125854
N       -1.899730   -0.364351    0.117748
P        0.489141    1.434923   -0.067337
C       -2.369557   -0.983277    1.395066
H       -3.442644   -0.806160    1.547940
H       -2.192950   -2.060965    1.355153
H       -1.813014   -0.555991    2.231519
C       -2.649532   -0.962382   -1.029058
H       -2.479777   -2.041677   -1.043300
H       -3.727753   -0.775945   -0.934679
H       -2.291024   -0.526998   -1.963981
C        1.387047    2.212051    1.339619
H        2.451065    1.965673    1.277327
H        1.275506    3.301140    1.314155
H        0.998024    1.833017    2.288407
C        1.169260    2.270187   -1.559682
H        1.088489    3.358605   -1.470892
H        2.224380    2.002612   -1.674198
H        0.629296    1.940563   -2.451359
Ni       0.130761   -0.693878   -0.114608
C        1.892182   -1.366488   -0.370500
C        1.107100   -2.652820   -0.440183
H        2.289489   -1.048345   -1.337834
H       -0.019416   -2.483147   -0.250196
H        1.365904   -3.370271    0.343991
H        1.114010   -3.132433   -1.422052
C        2.896840   -1.230249    0.758225
H        2.449085   -1.429189    1.739146
H        3.723401   -1.943673    0.627546
H        3.342632   -0.230685    0.784254

25
Ni-I-c_048, G=-897.830495 a.u.
C        2.602494   -0.277634    0.002932
H        3.683478   -0.407195    0.020403
C        2.104432    0.958140    0.137486
H        2.715972    1.852669    0.248390
N        0.658575    1.200295    0.067700
C        0.369573    1.915462   -1.208742
H       -0.698045    2.129098   -1.285037
H        0.929905    2.860677   -1.246543
H        0.679406    1.282268   -2.041590
C        0.253269    2.048147    1.219259
H       -0.811155    2.281053    1.151638
H        0.451044    1.506552    2.145922
H        0.827793    2.986007    1.221671
S        1.625154   -1.712315   -0.211745
Ni      -0.300586   -0.526870    0.060607
C       -2.150054   -0.083758    0.404065
C       -2.185126   -1.574617    0.279455
H       -2.268896    0.269490    1.433107
H       -1.127965   -2.023436    0.042018
H       -2.773975   -1.947085   -0.564404
H       -2.437990   -2.113295    1.196770
C       -2.962935    0.722335   -0.591643
H       -2.752170    0.426607   -1.627162
H       -4.045717    0.599144   -0.432229
H       -2.757675    1.796353   -0.502813

29
Ni-I-c_049, G=-937.489456 a.u.
C        2.254296    1.039964   -0.069925
H        3.285310    1.380282   -0.037472
C        1.243464    1.862568    0.201486
H        1.420777    2.905962    0.461354
N       -0.161039    1.472164    0.127382
C       -0.749419    2.116898   -1.095874
H       -1.810383    1.873719   -1.152537
H       -0.631058    3.206453   -1.044018
H       -0.238425    1.741758   -1.984077
C       -0.853082    2.000588    1.344661
H       -1.916996    1.774013    1.278506
H       -0.433197    1.528066    2.234280
H       -0.722160    3.087972    1.414206
S        1.952600   -0.617281   -0.637017
C        2.881974   -1.614464    0.599116
H        2.500118   -1.446831    1.607062
H        2.753629   -2.660941    0.312699
H        3.941253   -1.355621    0.538572
Ni      -0.301040   -0.508526   -0.032694
C       -2.121383   -0.893916    0.435028
C       -1.571349   -2.257315    0.183522
H       -2.260869   -0.658100    1.493445
H       -0.447954   -2.215547   -0.148677
H       -2.024832   -2.781437   -0.662119
H       -1.509051   -2.899900    1.065268
C       -3.240648   -0.396313   -0.452626
H       -3.018949   -0.526834   -1.518216
H       -4.167279   -0.950595   -0.243446
H       -3.468257    0.659587   -0.271126

21
Ni-I-c_050, G=-821.364094 a.u.
C       -2.097374   -1.630229    0.250308
H       -2.857008   -2.408904    0.393566
C       -2.509710   -0.238557    0.118775
H       -3.559847    0.035949    0.156129
O       -0.900331   -1.973408    0.206945
P       -1.198691    0.795378   -0.081630
C       -1.681064    2.547896   -0.253681
H       -2.765233    2.662966   -0.178539
H       -1.192205    3.137663    0.529844
H       -1.336336    2.923960   -1.223682
Ni       0.493779   -0.535394   -0.073325
C        2.053439    0.513170   -0.339475
C        2.651574   -0.864792   -0.406162
H        1.992014    1.027527   -1.301422
H        1.872566   -1.694446   -0.215320
H        3.384553   -1.063731    0.381043
H        3.042050   -1.133673   -1.390438
C        2.435709    1.408420    0.818109
H        2.342342    0.903266    1.786491
H        3.485896    1.719862    0.716748
H        1.832965    2.321736    0.840340

17
Ni-I-c_051, G=-838.305187 a.u.
C       -2.520496   -0.768629    0.263668
H       -3.489823   -1.253525    0.429400
C       -2.461292    0.686231   -0.000593
H       -3.372979    1.280529   -0.028496
O       -1.481215   -1.432479    0.296835
S       -0.992063    1.378181   -0.252770
Ni       0.244303   -0.424857   -0.053016
C        1.988454    0.266748   -0.371592
C        2.296954   -1.196401   -0.267013
H        2.017136    0.672847   -1.386137
H        1.353410   -1.828404   -0.037836
H        2.945373   -1.453749    0.575283
H        2.648685   -1.647188   -1.198189
C        2.499089    1.206868    0.693755
H        2.331308    0.824623    1.707118
H        3.584876    1.340247    0.574065
H        2.047998    2.200643    0.609542

17
Ni-I-c_052, G=-900.539405 a.u.
C       -2.578797    0.490544    0.086939
H       -3.467940    1.099939    0.089481
C       -2.408522   -0.834020    0.287360
H       -3.311415   -1.422471    0.492029
O       -1.277723   -1.483409    0.261938
Cl      -1.058814    1.401674   -0.244245
Ni       0.250212   -0.414223   -0.084302
C        2.007116    0.277933   -0.370512
C        2.278792   -1.185965   -0.227394
H        2.112964    0.658842   -1.390043
H        1.297113   -1.781084   -0.003585
H        2.895194   -1.455146    0.635859
H        2.637553   -1.682715   -1.132483
C        2.537168    1.219404    0.692164
H        2.321036    0.852432    1.703268
H        3.628412    1.345809    0.615889
H        2.088230    2.214083    0.595354

17
Ni-I-c_053, G=-540.162148 a.u.
C       -2.331000    0.970288   -0.067415
H       -2.968428    1.829910   -0.180635
C       -2.515958   -0.322331    0.247071
H       -3.534402   -0.665656    0.457307
O       -1.544963   -1.203329    0.318546
F       -0.947981    1.300804   -0.322488
Ni       0.093015   -0.332660   -0.082599
C        1.878756    0.250603   -0.403632
C        2.073440   -1.199447   -0.124279
H        2.004597    0.535155   -1.452151
H        1.043551   -1.725510    0.117325
H        2.642265   -1.428147    0.781940
H        2.421328   -1.799708   -0.968822
C        2.403492    1.274362    0.580754
H        2.198726    0.981212    1.618057
H        3.491663    1.414952    0.488295
H        1.935441    2.250816    0.410498

21
Ni-I-c_054, G=-555.422790 a.u.
C       -2.386696   -0.891814    0.256775
H       -3.336253   -1.403652    0.442089
C       -2.387003    0.409645   -0.090303
H       -3.215976    1.071008   -0.302585
O       -1.282093   -1.596486    0.378837
O       -1.087846    0.934066   -0.401758
C       -0.891592    2.285827    0.028803
H       -1.682213    2.911716   -0.400593
H       -0.920213    2.355902    1.122002
H        0.076286    2.609850   -0.352703
Ni       0.184596   -0.489347   -0.073813
C        1.933665    0.215342   -0.412305
C        2.208691   -1.245999   -0.214474
H        2.041859    0.549979   -1.448202
H        1.245323   -1.828971    0.097097
H        2.870157   -1.478112    0.626483
H        2.520990   -1.786091   -1.111975
C        2.537336    1.176220    0.596115
H        2.337992    0.859809    1.627968
H        3.630309    1.254869    0.485002
H        2.136146    2.189464    0.477878

25
Ni-I-c_055, G=-861.497471 a.u.
C        1.809998   -1.881553   -0.321829
H        2.457168   -2.753144   -0.493073
C        2.376675   -0.635832   -0.195463
H        3.448258   -0.473125   -0.261178
O        0.538811   -2.142640   -0.257625
C        1.345101    1.944237   -1.223841
H        1.160824    1.506154   -2.208425
H        0.626545    2.753401   -1.057781
H        2.358516    2.361509   -1.206860
C        1.538760    1.562368    1.621600
H        1.499158    0.872243    2.468653
H        2.538093    2.010406    1.576611
H        0.800627    2.356018    1.779064
P        1.164299    0.633704    0.067405
Ni      -0.592278   -0.627268    0.053905
C       -2.057297    0.536285    0.374268
C       -2.804742   -0.787238    0.352457
H       -2.023976    0.984442    1.372624
H       -2.116787   -1.670189    0.115398
H       -3.559652   -0.851260   -0.438579
H       -3.245292   -1.068254    1.313483
C       -2.452014    1.547448   -0.690829
H       -2.390580    1.120876   -1.700011
H       -3.483821    1.907996   -0.552219
H       -1.799146    2.427683   -0.665304

21
Ni-I-c_056, G=-878.431733 a.u.
C       -2.512736   -0.000247   -0.238560
H       -3.498532    0.375132   -0.484019
C       -2.249125   -1.244351    0.257648
H       -3.094568   -1.908014    0.482587
O       -1.066698   -1.731827    0.488095
S       -1.095709    0.986502   -0.636034
C       -1.020851    2.201120    0.753279
H       -1.047629    1.679056    1.710960
H       -0.097529    2.777560    0.657353
H       -1.879635    2.871602    0.667530
Ni       0.356552   -0.573988   -0.034189
C        2.055408    0.167454   -0.472006
C        2.464121   -1.195513    0.027944
H        2.152704    0.280712   -1.555733
H        1.555098   -1.815553    0.381001
H        3.091750   -1.172925    0.924510
H        2.906076   -1.847405   -0.730911
C        2.572202    1.373561    0.290130
H        2.359530    1.301626    1.364501
H        3.662120    1.488919    0.182075
H        2.117969    2.299396   -0.081402

21
Ni-I-c_057, G=-940.174429 a.u.
C       -2.628868    0.031346    0.329903
H       -3.678124   -0.075185    0.566773
C       -1.989193    1.191003    0.232113
H       -2.492133    2.141412    0.377151
O       -0.633874    1.267265   -0.027055
C       -0.191053    2.554711   -0.558769
H       -0.536752    3.346985    0.109064
H        0.894737    2.525757   -0.573705
H       -0.591167    2.685602   -1.566498
Cl      -1.774813   -1.484185    0.089320
Ni       0.353617   -0.428792   -0.153543
C        2.188996    0.063740   -0.232281
C        2.266936   -1.412638   -0.390610
H        2.361388    0.634998   -1.148774
H        1.199508   -1.900128   -0.320565
H        2.784074   -1.934505    0.419168
H        2.595979   -1.756716   -1.373700
C        2.717023    0.705165    1.027682
H        2.458257    0.132768    1.925090
H        3.814578    0.769268    0.983887
H        2.348140    1.728990    1.151086

21
Ni-I-c_058, G=-579.804719 a.u.
C       -2.537106   -0.807267    0.332012
H       -3.456851   -1.329587    0.548481
C       -2.310249    0.496832    0.272485
H       -3.075191    1.246834    0.435419
O       -1.022215    0.956170    0.039691
C       -0.937665    2.277834   -0.574280
H       -1.527549    2.976561    0.023441
H        0.112402    2.558912   -0.549775
H       -1.306681    2.228700   -1.601223
F       -1.464354   -1.651698    0.111726
Ni       0.286017   -0.483997   -0.130379
C        1.996494    0.303916   -0.264162
C        2.327391   -1.146928   -0.379823
H        2.054298    0.865091   -1.201450
H        1.363976   -1.805857   -0.299539
H        2.929512   -1.544930    0.441263
H        2.715348   -1.454744   -1.353634
C        2.434721    1.072609    0.958290
H        2.297331    0.500145    1.881940
H        3.503400    1.322631    0.881285
H        1.896927    2.022099    1.054219

29
Ni-I-c_059, G=-901.147920 a.u.
C        2.535831   -0.158099   -0.183156
H        3.576781   -0.453446   -0.284350
C        2.110113    1.105307   -0.089293
H        2.834215    1.914721   -0.120365
O        1.643516   -1.210728   -0.171339
C       -0.131177    2.501942   -1.330736
H        0.045237    1.993209   -2.282121
H       -1.191488    2.762897   -1.264468
H        0.461052    3.422460   -1.299424
C        2.228010   -2.540051   -0.165181
H        2.908531   -2.644190   -1.014009
H        2.752715   -2.709389    0.778697
H        1.400503   -3.240178   -0.268145
C        0.087017    2.416944    1.575352
H       -0.975868    2.650447    1.693040
H        0.422394    1.862688    2.455958
H        0.648998    3.353942    1.503613
P        0.326696    1.394506    0.065193
Ni      -0.345423   -0.676539    0.085108
C       -2.206313   -0.507719    0.352916
C       -2.084889   -2.014329    0.382766
H       -2.400665   -0.066715    1.334258
H       -1.004893   -2.364339    0.200808
H       -2.632985   -2.513024   -0.421554
H       -2.320950   -2.461878    1.351340
C       -3.047422    0.100775   -0.751119
H       -2.755088   -0.260231   -1.743793
H       -4.106698   -0.157901   -0.608260
H       -2.985531    1.193636   -0.750751

21
Ni-I-c_060, G=-878.408676 a.u.
C       -2.612692   -0.036954    0.198442
H       -3.687448   -0.105323    0.346921
C       -2.081894    1.166195   -0.030888
H       -2.603742    2.113116   -0.103540
O       -0.693714    1.254153   -0.295412
C       -0.136776    2.562777   -0.124360
H       -0.100434    2.831802    0.937052
H        0.866238    2.542146   -0.545772
H       -0.749155    3.287940   -0.671334
S       -1.675934   -1.519664    0.253158
Ni       0.272024   -0.427548   -0.140338
C        2.140790    0.040486   -0.330918
C        2.152545   -1.444739   -0.373186
H        2.333277    0.523630   -1.292825
H        1.073198   -1.897812   -0.167821
H        2.714079   -1.929280    0.431561
H        2.392064   -1.886564   -1.343098
C        2.799914    0.722173    0.852502
H        2.513934    0.249381    1.800095
H        3.898489    0.682534    0.785383
H        2.526172    1.781554    0.916067

25
Ni-I-c_061, G=-918.068740 a.u.
C       -2.310091    0.939944    0.040107
H       -3.357346    1.201805    0.144955
C       -1.359558    1.862333    0.184812
H       -1.560820    2.905699    0.407203
O       -0.015038    1.545538    0.083330
C        0.860777    2.683128   -0.170721
H        0.652100    3.460969    0.567619
H        1.879034    2.323509   -0.054470
H        0.692963    3.051747   -1.185413
S       -1.899948   -0.718647   -0.450561
C       -2.428698   -1.697591    1.017874
H       -3.509345   -1.596425    1.136826
H       -2.188527   -2.740753    0.798778
H       -1.908909   -1.367076    1.917906
Ni       0.396094   -0.351441   -0.275790
C        2.311634   -0.414367   -0.182295
C        1.976281   -1.796090   -0.595357
H        2.729293    0.215378   -0.972195
H        0.800312   -1.950581   -0.632837
H        2.252468   -2.575033    0.120826
H        2.258353   -2.062849   -1.616067
C        2.877028   -0.171425    1.197760
H        2.378569   -0.779418    1.961214
H        3.946353   -0.428290    1.222352
H        2.800101    0.880115    1.494657

21
Ni-I-c_062, G=-1144.333231 a.u.
C       -2.640134   -0.649356    0.147886
H       -3.680082   -0.968176    0.224059
C       -2.379742    0.754476    0.027254
H       -3.211336    1.455225    0.013346
S       -1.485807   -1.849949    0.185658
P       -0.757550    1.216398   -0.079688
C       -0.581157    3.029707   -0.231124
H       -1.555985    3.521423   -0.181169
H        0.059110    3.404476    0.575182
H       -0.098324    3.270732   -1.185137
Ni       0.473088   -0.533937   -0.075269
C        2.243050    0.169402   -0.320277
C        2.490492   -1.293108   -0.523224
H        2.297671    0.772842   -1.227942
H        1.542407   -1.938480   -0.331781
H        3.185866   -1.728029    0.200945
H        2.755416   -1.565482   -1.547063
C        2.810526    0.832076    0.914990
H        2.585877    0.273145    1.831096
H        3.906297    0.890084    0.834734
H        2.444580    1.856511    1.033042

25
Ni-I-c_063, G=-1246.242605 a.u.
C        2.648986   -0.836199   -0.120845
H        3.625658   -1.302255   -0.182581
C        2.396111    0.463956   -0.007067
H        3.248656    1.141702    0.028518
P        0.696788    1.130397    0.071570
C        0.609352    2.294192   -1.351663
H       -0.355337    2.809550   -1.345045
H        1.408174    3.040308   -1.289496
H        0.703344    1.742370   -2.290842
C        0.683217    2.202897    1.565790
H       -0.288315    2.701007    1.643156
H        0.835407    1.595834    2.462343
H        1.466614    2.965449    1.507827
Cl       1.359921   -2.052560   -0.194415
Ni      -0.566748   -0.649196    0.068013
C       -2.287206    0.090541    0.356938
C       -2.623844   -1.379123    0.348626
H       -2.312889    0.544184    1.351134
H       -1.703169   -2.044638    0.156227
H       -3.292295   -1.668673   -0.466756
H       -2.984528   -1.757243    1.308342
C       -2.897634    0.959964   -0.720443
H       -2.734981    0.555476   -1.725622
H       -3.984680    1.032709   -0.569815
H       -2.507078    1.981915   -0.688266

25
Ni-I-c_064, G=-1184.477411 a.u.
C        2.532831   -0.990839   -0.166814
H        3.513465   -1.460271   -0.255458
C        2.453426    0.356608   -0.047580
H        3.341398    0.986771   -0.042486
P        0.803208    1.052972    0.071224
C        0.658870    2.271444   -1.311195
H       -0.295316    2.804036   -1.258541
H        1.476250    2.999975   -1.267836
H        0.710351    1.737917   -2.264288
C        0.779167    2.132312    1.570694
H       -0.185953    2.642793    1.651920
H        0.922556    1.512439    2.460083
H        1.577082    2.882175    1.527848
S        1.187504   -2.108913   -0.199374
Ni      -0.534825   -0.638295    0.071197
C       -2.240227    0.188898    0.358754
C       -2.620308   -1.271351    0.369806
H       -2.301939    0.656889    1.345455
H       -1.720163   -1.967669    0.152909
H       -3.320083   -1.552993   -0.423541
H       -2.971045   -1.640625    1.337230
C       -2.855571    1.045175   -0.734682
H       -2.676716    0.623664   -1.731588
H       -3.946051    1.139992   -0.611365
H       -2.446023    2.061689   -0.726133

29
Ni-I-c_065, G=-1224.134703 a.u.
C        2.352423    1.089375   -0.211380
H        3.400800    1.375690   -0.265600
C        1.374141    1.968192    0.034874
H        1.618776    3.020402    0.178888
P       -0.365240    1.416654    0.113809
C       -1.208242    2.326077   -1.248047
H       -2.280091    2.109391   -1.227939
H       -1.063958    3.405864   -1.138045
H       -0.806230    2.006404   -2.213254
C       -1.030555    2.167689    1.655914
H       -2.098724    1.943830    1.737417
H       -0.519992    1.747993    2.527014
H       -0.897876    3.254590    1.649703
S        2.018110   -0.620852   -0.617677
C        3.092550   -1.503700    0.584904
H        2.995329   -2.569181    0.364498
H        4.129294   -1.199900    0.423465
H        2.784910   -1.298527    1.611160
Ni      -0.225722   -0.752952   -0.026704
C       -2.026902   -1.223667    0.404281
C       -1.394535   -2.583514    0.299119
H       -2.252401   -0.920897    1.429597
H       -0.278091   -2.531783   -0.011663
H       -1.816280   -3.205207   -0.495617
H       -1.346821   -3.130722    1.243624
C       -3.123347   -0.881121   -0.583483
H       -2.818155   -1.056773   -1.621403
H       -4.011119   -1.502262   -0.395368
H       -3.443515    0.161574   -0.490154

17
Ni-I-c_066, G=-1223.532551 a.u.
C       -2.175308    1.268473   -0.020056
H       -2.850070    2.123737   -0.040738
C       -2.742357    0.069878    0.150981
H       -3.790845   -0.160080    0.273745
S       -0.478489    1.646604   -0.213760
Cl      -1.725376   -1.392767    0.198412
Ni       0.380426   -0.352998   -0.100627
C        2.186375    0.131371   -0.343272
C        2.337544   -1.366987   -0.246302
H        2.321783    0.525198   -1.353381
H        1.325393   -1.885605   -0.055386
H        2.935709   -1.695715    0.609087
H        2.682116   -1.847180   -1.166232
C        2.838982    0.984472    0.724554
H        2.631138    0.605506    1.731817
H        3.932600    1.010431    0.596086
H        2.476045    2.015784    0.674260

21
Ni-I-c_067, G=-1201.416787 a.u.
C       -2.507979    0.668377   -0.154544
C       -1.754789    1.776108   -0.002714
S       -1.734603   -0.911514   -0.410517
S       -0.008954    1.863192    0.054043
C       -2.080068   -1.768681    1.182573
H       -3.159285   -1.896265    1.296089
H       -1.604496   -2.752386    1.138833
H       -1.677175   -1.191489    2.016419
H       -3.591662    0.691579   -0.213141
H       -2.263878    2.735774    0.092124
Ni       0.479489   -0.241738   -0.263261
C        2.368481   -0.025900   -0.265468
C        2.269545   -1.506828   -0.511114
H        2.667127    0.550266   -1.144187
H        1.166766   -1.868579   -0.507900
H        2.717490   -2.120044    0.277304
H        2.617350   -1.831007   -1.495865
C        3.032928    0.443068    1.013200
H        2.665672   -0.106935    1.887989
H        4.125338    0.307400    0.970425
H        2.839267    1.506648    1.185220

21
Ni-I-c_068, G=-1263.168793 a.u.
C       -2.314123    0.850248   -0.366994
H       -3.054578    1.612765   -0.595676
C       -2.716545   -0.367329   -0.017541
H       -3.751919   -0.676160    0.066701
S       -0.607905    1.332647   -0.584094
C       -0.438152    2.541802    0.797461
H        0.589417    2.907609    0.771364
H       -1.121921    3.372300    0.609302
H       -0.652907    2.068972    1.756018
Cl      -1.599683   -1.671048    0.369629
Ni       0.466231   -0.538585   -0.056573
C        2.266337   -0.059938   -0.455254
C        2.424420   -1.500356   -0.080448
H        2.309553    0.138872   -1.529133
H        1.412613   -1.987824    0.216921
H        3.026007   -1.663779    0.817565
H        2.742708   -2.147843   -0.901409
C        2.937939    0.992357    0.393026
H        2.742914    0.858689    1.463047
H        4.027860    0.939189    0.252672
H        2.637616    2.002356    0.096993

23
Ni-I-c_069, G=-1078.522716 a.u.
C       -1.664062   -0.753097    0.084803
C       -1.598168    0.624013   -0.068931
C       -2.761422    1.384921   -0.097763
C       -3.986770    0.725535    0.031978
C       -4.039713   -0.662205    0.186497
C       -2.866691   -1.421959    0.214482
H       -2.711375    2.461826   -0.218185
H       -4.902945    1.306190    0.011195
H       -4.997242   -1.162337    0.285987
H       -2.876832   -2.500226    0.332639
F       -0.481182   -1.473716    0.107112
Cl      -0.004630    1.399295   -0.226464
Ni       1.336217   -0.424216   -0.114705
C        3.086367    0.279686   -0.288519
C        3.365254   -1.182940   -0.203128
H        3.166958    0.711825   -1.289845
H        2.377313   -1.794946   -0.077385
H        3.925103   -1.487308    0.685177
H        3.775875   -1.625262   -1.113989
C        3.514783    1.194172    0.830248
H        3.309950    0.770362    1.819601
H        4.599397    1.370827    0.768176
H        3.031575    2.173758    0.756264

25
Ni-I-c_070, G=-1055.202931 a.u.
C       -3.941523   -0.728885    0.174524
C       -4.299694    0.635474    0.026414
C       -3.458633    1.713355   -0.137787
C       -2.699035   -1.326037    0.191541
C       -2.044908    1.702699   -0.195570
C       -1.383623   -0.772463    0.066812
C       -1.196518    0.633420   -0.104785
H       -4.777421   -1.413856    0.292737
H       -5.364980    0.848923    0.045942
H       -3.919085    2.692094   -0.235390
H       -2.697260   -2.405244    0.319988
H       -1.552522    2.662555   -0.330003
F        0.137337    1.017276   -0.205183
S       -0.055828   -1.846231    0.130919
Ni       1.636369   -0.346815   -0.129271
C        3.166394    0.799904   -0.308439
C        3.787282   -0.534060   -0.248967
H        3.115489    1.257235   -1.300355
H        2.948730   -1.379047   -0.114504
H        4.403811   -0.728432    0.632591
H        4.263975   -0.875967   -1.170214
C        3.299965    1.767018    0.840219
H        3.262021    1.263150    1.812866
H        4.261786    2.298723    0.785004
H        2.516107    2.532354    0.809102

23
Ni-I-c_071, G=-1016.776303 a.u.
C       -1.664138   -0.723471    0.077701
C       -1.506365    0.652342   -0.071953
C       -2.702362    1.395757   -0.095063
C       -3.942754    0.771263    0.026516
C       -4.037948   -0.616268    0.175041
C       -2.871294   -1.384376    0.201607
H       -2.639744    2.473875   -0.210051
H       -4.845726    1.375170    0.004663
H       -5.005496   -1.099308    0.268844
H       -2.890439   -2.463598    0.314309
F       -0.499715   -1.502426    0.104672
S        0.089504    1.410038   -0.217747
Ni       1.265188   -0.408555   -0.105628
C        3.001676    0.264844   -0.297101
C        3.334789   -1.208679   -0.185103
H        3.126097    0.667500   -1.305666
H        2.391557   -1.843417   -0.031969
H        3.939424   -1.456527    0.692786
H        3.775315   -1.640398   -1.088212
C        3.522530    1.193302    0.780937
H        3.325444    0.802046    1.785612
H        4.610121    1.339926    0.686474
H        3.048763    2.177223    0.707209

27
Ni-I-c_072, G=-1056.423264 a.u.
C        1.654864   -0.877466    0.101492
C        1.552252    0.483352   -0.171160
C        2.718460    1.172938   -0.526337
C        3.937235    0.494786   -0.572732
C        3.999229   -0.871110   -0.281912
C        2.843465   -1.580271    0.058750
H        2.665769    2.230072   -0.768667
H        4.838725    1.033046   -0.846208
H        4.948642   -1.394815   -0.326342
H        2.860272   -2.641862    0.280513
F        0.493960   -1.568144    0.426721
S       -0.045218    1.306329   -0.111480
C       -0.000799    2.097055    1.555443
H        0.779873    2.860197    1.552583
H       -0.973929    2.571146    1.703029
H        0.185272    1.358309    2.335669
Ni      -1.309570   -0.494697    0.164717
C       -3.063803    0.153122   -0.076077
C       -3.342567   -1.293705    0.216006
H       -3.304810    0.835731    0.743968
H       -2.366799   -1.893158    0.384553
H       -3.801135   -1.834785   -0.616104
H       -3.880741   -1.470303    1.150440
C       -3.387840    0.699718   -1.446506
H       -3.043023    0.039304   -2.249860
H       -4.476890    0.809481   -1.557044
H       -2.948385    1.690674   -1.597212

29
Ni-I-c_073, G=-1112.002614 a.u.
C       -4.298426    0.466875    0.454510
C       -3.917747   -0.832921    0.631129
C       -2.647671   -1.411877    0.339898
C       -3.496842    1.523534   -0.069061
C       -1.473521   -0.819783   -0.027419
C       -2.162077    1.567466   -0.363169
C       -1.104253    0.579112   -0.222735
H       -5.326562    0.722841    0.694850
H       -4.664493   -1.530614    0.999429
H       -2.609311   -2.492915    0.442767
H       -4.031702    2.452510   -0.252622
H       -1.826295    2.519691   -0.753714
N        0.170694    0.915064   -0.335720
C        0.503509    2.324096   -0.589066
H        0.100394    2.980624    0.191361
H        1.582241    2.440752   -0.609205
H        0.116740    2.653140   -1.561771
Cl      -0.147818   -1.977746   -0.297345
Ni       1.563150   -0.387009   -0.195458
C        3.178498    0.567601    0.069660
C        3.680909   -0.837774   -0.028320
H        3.393764    1.183200   -0.807577
H        2.801918   -1.594660   -0.135660
H        4.171156   -1.208093    0.876279
H        4.274237   -1.051167   -0.920270
C        3.315949    1.292293    1.389708
H        3.037958    0.658469    2.238878
H        4.358245    1.609370    1.542311
H        2.701596    2.197611    1.421871

29
Ni-I-c_074, G=-751.645661 a.u.
C       -4.325195    0.161631    0.194616
C       -3.888019   -1.133249    0.243102
C       -2.542388   -1.593666    0.157729
C       -3.531685    1.339180    0.049209
C       -1.401528   -0.872895    0.019459
C       -2.177574    1.505608   -0.075850
C       -1.099094    0.539943   -0.098673
H       -5.396274    0.323969    0.275195
H       -4.636160   -1.912161    0.356898
H       -2.389535   -2.668845    0.206302
H       -4.100836    2.265790    0.038890
H       -1.856549    2.536090   -0.164160
N        0.173629    0.881665   -0.229119
C        0.520003    2.293210   -0.419077
H        0.285573    2.887569    0.473305
H        1.586354    2.374970   -0.612356
H       -0.010725    2.721727   -1.277785
F       -0.258970   -1.652934   -0.036323
Ni       1.478164   -0.493551   -0.167411
C        3.190971    0.279163   -0.147098
C        3.537432   -1.181168   -0.218446
H        3.358712    0.828375   -1.077762
H        2.586553   -1.841766   -0.177757
H        4.100102   -1.551898    0.642740
H        3.998595   -1.494958   -1.157654
C        3.573201    1.045642    1.099414
H        3.338144    0.490948    2.014337
H        4.654742    1.246711    1.103958
H        3.071315    2.017254    1.147779

37
Ni-I-c_075, G=-786.320437 a.u.
C       -3.631334    0.639672   -1.023525
C       -2.394709    1.228357   -0.606873
C       -1.293050    0.670816   -0.022658
C       -4.119223   -0.599057   -0.723872
C       -1.078031   -0.747078    0.293837
C       -3.476510   -1.596878    0.071143
C       -2.187754   -1.656605    0.517278
H       -4.277623    1.298504   -1.597574
H       -2.336659    2.291012   -0.815789
H       -5.116140   -0.842214   -1.081042
H       -4.099328   -2.448510    0.335780
C        0.479845   -2.515427    0.806465
H        0.020920   -3.224952    0.107125
H        1.556996   -2.659678    0.790895
H        0.124471   -2.746713    1.819277
H       -1.935991   -2.543161    1.088949
C        0.006031    2.750516   -0.463299
H       -0.000743    2.518501   -1.530344
H       -0.784607    3.477398   -0.238702
H        0.961116    3.210531   -0.201344
C       -0.181850    1.837012    1.784661
H       -0.249884    0.921889    2.374391
H        0.734358    2.366726    2.055766
H       -1.047223    2.476134    2.000095
N        0.175052   -1.130649    0.442711
N       -0.134673    1.499417    0.323876
Ni       1.456740    0.213885    0.093856
C        3.086807   -0.716722   -0.187929
C        3.546444    0.704454   -0.284591
H        3.406722   -1.225776    0.725467
H        2.641330    1.437877   -0.195043
H        3.957826    0.988615   -1.257511
H        4.195196    1.038918    0.528366
C        3.171521   -1.578302   -1.431664
H        2.795112   -1.056739   -2.319364
H        4.212653   -1.866903   -1.637966
H        2.600985   -2.506152   -1.319351

27
Ni-I-c_076, G=-688.357194 a.u.
C       -3.906857   -0.625909    0.205134
C       -2.843306   -1.471747    0.208266
C       -1.518533   -0.923614    0.067252
C       -1.351417    0.572967   -0.069283
C       -2.537519    1.405662   -0.064491
C       -3.752078    0.815767    0.070536
H       -4.913116   -1.022063    0.305665
H       -2.943593   -2.547055    0.307351
H       -2.459108    2.481993   -0.152754
H       -4.648588    1.427724    0.083187
O       -0.483582   -1.622456    0.044303
N       -0.101827    0.941344   -0.172254
C        0.285864    2.338643   -0.329247
H        0.760076    2.672082    0.600328
H        1.030962    2.402105   -1.125741
H       -0.549526    2.998987   -0.564501
Ni       1.145635   -0.505022   -0.122380
C        2.891023    0.231037   -0.239181
C        3.185596   -1.237660   -0.286868
H        3.011988    0.746545   -1.195930
H        2.219947   -1.874363   -0.160709
H        3.791044   -1.603329    0.547159
H        3.568788   -1.597769   -1.244350
C        3.386445    1.020326    0.953505
H        3.154282    0.526928    1.904288
H        4.479057    1.135707    0.904793
H        2.966131    2.030536    0.975466

29
Ni-I-c_077, G=-727.273777 a.u.
C       -3.790441   -1.188144    0.199424
C       -2.469104   -1.627415    0.142497
C       -1.256410   -0.917736    0.028124
C       -4.297815    0.107066    0.159197
C       -1.105247    0.555313   -0.076672
C       -3.553321    1.286451    0.047036
C       -2.182373    1.483136   -0.054359
H       -4.529926   -1.982511    0.289199
H       -2.310033   -2.701959    0.191129
H       -5.377465    0.215876    0.222184
H       -4.138670    2.205003    0.038076
O       -0.159916   -1.590126    0.001555
N        0.173418    0.931806   -0.196884
H       -1.888095    2.524645   -0.124177
C        0.502670    2.337514   -0.359449
H       -0.012713    2.777553   -1.226141
H        0.231540    2.929982    0.527881
H        1.574791    2.437514   -0.519540
Ni       1.392393   -0.489725   -0.139349
C        3.143992    0.233211   -0.208490
C        3.441176   -1.244716   -0.242671
H        3.350382    0.740271   -1.156425
H        2.474292   -1.873061   -0.134985
H        4.037276   -1.607895    0.600939
H        3.856051   -1.609099   -1.186340
C        3.645724    1.008772    0.997443
H        3.398830    0.499192    1.936970
H        4.738751    1.145041    0.974855
H        3.200275    2.009406    1.041416

33
Ni-I-c_078, G=-766.910220 a.u.
C        3.885726    0.836654    0.315254
C        2.565208    1.353165    0.197424
C        1.365906    0.717776    0.009589
C        4.303568   -0.463755    0.242685
C        1.072792   -0.713820   -0.123769
C        3.481785   -1.602925    0.032380
C        2.123718   -1.704252   -0.123202
H        4.650517    1.591237    0.477758
H        2.520045    2.432830    0.274299
H        5.367663   -0.652008    0.352086
H        4.013181   -2.551095   -0.005542
O        0.205149    1.460118   -0.083798
N       -0.201133   -1.054828   -0.261430
H        1.771275   -2.718365   -0.259659
C       -0.556383   -2.459350   -0.477501
H       -1.624828   -2.532726   -0.659830
H       -0.038650   -2.871393   -1.352319
H       -0.313592   -3.076507    0.397127
C        0.245828    2.906171   -0.072824
H        0.875646    3.269248   -0.888822
H       -0.781847    3.228334   -0.229314
H        0.606778    3.267365    0.893639
Ni      -1.481947    0.327762   -0.160933
C       -3.179736   -0.492457   -0.110586
C       -3.569324    0.955281   -0.171319
H       -3.364107   -1.042708   -1.037317
H       -2.628025    1.635579   -0.129980
H       -4.132559    1.310690    0.696220
H       -4.044373    1.265828   -1.104638
C       -3.526816   -1.266882    1.143749
H       -3.281110   -0.708114    2.053848
H       -4.603844   -1.488310    1.173839
H       -3.004543   -2.228009    1.183845

37
Ni-I-c_079, G=-1072.949972 a.u.
C       -3.662076    0.134608   -1.221778
C       -2.519700    0.891906   -0.803313
C       -1.402768    0.506308   -0.114354
C       -4.051247   -1.091906   -0.767071
C       -1.062956   -0.845222    0.345414
C       -3.388783   -1.882231    0.225476
C       -2.123721   -1.772564    0.723125
H       -4.323004    0.638636   -1.922473
H       -2.555897    1.933544   -1.113377
H       -4.994598   -1.485643   -1.136226
H       -3.975709   -2.707731    0.622777
C        0.542220   -2.476495    1.057495
H        0.041628   -3.272946    0.494297
H        1.614932   -2.633237    0.999286
H        0.248845   -2.560606    2.112368
H       -1.852253   -2.504183    1.476714
C       -0.271478    3.161141   -0.839714
H       -0.200508    2.868082   -1.891154
H       -1.226550    3.666613   -0.663244
H        0.533030    3.873500   -0.629493
C       -0.436514    2.332381    1.939623
H       -0.413950    1.508578    2.658467
H        0.321225    3.065219    2.235088
H       -1.422738    2.806583    1.962602
N        0.211622   -1.149003    0.522451
P       -0.035076    1.697196    0.250439
Ni       1.586291    0.130915    0.089451
C        3.135957   -0.973617   -0.236093
C        3.680916    0.395935   -0.398386
H        3.439915   -1.472114    0.687376
H        2.830967    1.215816   -0.274794
H        4.045249    0.634895   -1.401471
H        4.389986    0.710762    0.370617
C        3.058030   -1.879627   -1.445731
H        2.686207   -1.350422   -2.330718
H        4.050906   -2.280765   -1.697386
H        2.403678   -2.738818   -1.265805

27
Ni-I-c_080, G=-1011.322103 a.u.
C        1.611235   -0.821754   -0.065813
C        1.305037    0.621348    0.157392
C        2.398032    1.571808    0.081512
C        3.645956    1.146321   -0.247798
C        3.925008   -0.246651   -0.503281
C        2.942694   -1.192835   -0.426870
H        2.206424    2.626414    0.232602
H        4.454597    1.864941   -0.338136
H        4.939249   -0.538270   -0.758481
H        3.153540   -2.240905   -0.610703
N        0.052711    0.938387    0.402389
C       -0.296107    2.303512    0.801221
H       -0.471604    2.917961   -0.090654
H       -1.219308    2.272875    1.378692
H        0.483485    2.768540    1.409271
S        0.423268   -1.975680    0.196482
Ni      -1.271275   -0.417820    0.263812
C       -2.915705    0.518198   -0.080706
C       -3.372614   -0.897837   -0.023976
H       -3.172073    1.112281    0.800069
H       -2.479050   -1.635208    0.167538
H       -3.772080   -1.287074   -0.964252
H       -4.022035   -1.138650    0.821129
C       -2.999339    1.266574   -1.390670
H       -2.636623    0.667780   -2.233522
H       -4.043507    1.536594   -1.606693
H       -2.431746    2.201735   -1.360107

29
Ni-I-c_081, G=-1050.239144 a.u.
C       -4.365967    0.470253    0.154397
C       -3.997014   -0.861904    0.137568
C       -2.710578   -1.423182    0.102077
C       -3.487022    1.565481    0.129448
C       -1.432785   -0.860715    0.036549
C       -2.109659    1.605402    0.028200
C       -1.115375    0.576140   -0.087750
H       -5.428136    0.695595    0.206886
H       -4.807525   -1.587662    0.171877
H       -2.696755   -2.510218    0.127135
H       -3.960883    2.543499    0.198874
H       -1.708699    2.611319    0.050476
N        0.166835    0.894813   -0.290399
C        0.511559    2.289036   -0.555875
H        0.430703    2.916640    0.344664
H        1.538545    2.340005   -0.908941
H       -0.134058    2.724020   -1.330824
S       -0.102529   -1.971058    0.057287
Ni       1.508771   -0.427614   -0.151926
C        3.184735    0.511163   -0.167455
C        3.622699   -0.918684   -0.159364
H        3.361219    1.019734   -1.119823
H        2.708957   -1.650040   -0.085183
H        4.200815   -1.218073    0.720617
H        4.108451   -1.261101   -1.076719
C        3.526184    1.358093    1.044396
H        3.287531    0.837485    1.979773
H        4.596695    1.616839    1.076295
H        2.969509    2.301863    1.041884

33
Ni-I-c_082, G=-1089.889940 a.u.
C       -4.323809    0.671974   -0.307420
C       -3.966890   -0.600356   -0.648739
C       -2.693790   -1.225379   -0.463093
C       -3.489638    1.653236    0.313674
C       -1.478262   -0.696332   -0.118598
C       -2.136592    1.667197    0.488619
C       -1.115206    0.708110    0.081574
H       -5.359685    0.959899   -0.465860
H       -4.739739   -1.243491   -1.060885
H       -2.691201   -2.295937   -0.654456
H       -4.013604    2.529453    0.689196
H       -1.750048    2.538044    1.007120
N        0.151123    1.068542   -0.026248
C        0.478834    2.496701    0.064757
H        0.537890    2.827922    1.110191
H        1.446275    2.668684   -0.399094
H       -0.260756    3.112926   -0.457397
S       -0.113244   -1.877361   -0.051757
C       -0.048846   -2.244501    1.754854
H        0.801524   -2.914189    1.904373
H        0.090115   -1.330932    2.335203
H       -0.968854   -2.754143    2.046778
Ni       1.507841   -0.255401   -0.295717
C        3.142495    0.720953   -0.477102
C        3.575157   -0.664921   -0.817830
H        3.083011    1.398908   -1.331877
H        2.706944   -1.435116   -0.650639
H        4.342679   -1.079044   -0.157487
H        3.824834   -0.827741   -1.868524
C        3.704488    1.347398    0.782132
H        3.689152    0.652184    1.629575
H        4.751117    1.648075    0.626494
H        3.157193    2.249233    1.072240

27
Ni-I-c_083, G=-1073.543534 a.u.
C        1.730171   -0.724711   -0.046933
C        1.299842    0.615552    0.127234
C        2.355682    1.568830    0.024166
C        3.673864    1.189105   -0.204871
C        4.036499   -0.152147   -0.355249
C        3.035789   -1.123251   -0.275122
H        2.122554    2.622193    0.122445
H        4.434537    1.963322   -0.272159
H        5.066742   -0.441575   -0.534965
H        3.265926   -2.178138   -0.389342
N       -0.004269    0.924655    0.391006
C       -0.306369    2.323670    0.631444
H       -0.170278    2.956416   -0.262953
H       -1.341169    2.426244    0.958944
H        0.331199    2.741809    1.425933
Cl       0.465882   -1.989835    0.052237
Ni      -1.288672   -0.412143    0.202466
C       -2.932918    0.490725    0.057154
C       -3.408745   -0.938551    0.072646
H       -3.153744    1.036252    0.979014
H       -2.519383   -1.675879    0.128990
H       -3.914787   -1.254818   -0.844628
H       -3.996122   -1.214336    0.952685
C       -3.181255    1.306821   -1.195392
H       -2.914978    0.751080   -2.101782
H       -4.240675    1.596193   -1.281774
H       -2.592471    2.229578   -1.185001

35
Ni-I-c_084, G=-747.844270 a.u.
C       -2.482212   -1.537810    0.100622
C       -1.399496   -0.670764    0.040356
C       -1.559077    0.738747   -0.050779
C       -2.896782    1.220489   -0.072754
C       -3.975575    0.343937   -0.002087
C       -3.789432   -1.038593    0.086254
H       -2.321915   -2.611900    0.158194
H       -3.078772    2.287561   -0.139679
H       -4.984762    0.750425   -0.015846
H       -4.636001   -1.715752    0.141846
C       -0.582660    2.927363   -0.227813
H        0.402310    3.401319   -0.289714
H       -1.142704    3.221804   -1.132638
H       -1.109242    3.375316    0.633662
C        0.283064   -2.068660    1.150975
H        1.328674   -2.379585    1.114310
H        0.093352   -1.537984    2.085607
H       -0.356070   -2.959513    1.109226
N       -0.429885    1.492879   -0.110211
N        0.001533   -1.155783    0.011578
C        0.253656   -1.859708   -1.277944
H        1.296949   -2.175133   -1.329971
H       -0.396795   -2.739644   -1.365855
H        0.036601   -1.175077   -2.099693
Ni       1.148699    0.445065    0.096194
C        2.931798   -0.206445    0.406211
C        3.140325    1.281709    0.370717
H        3.029764   -0.622943    1.414732
H        2.145167    1.851616    0.167370
H        3.772693    1.632186   -0.451365
H        3.458535    1.731088    1.315973
C        3.682674   -1.029282   -0.626757
H        3.505669   -0.665468   -1.647196
H        4.771435   -1.011576   -0.459512
H        3.382301   -2.084105   -0.594477

29
Ni-I-c_085, G=-727.273777 a.u.
C       -3.790441   -1.188144    0.199424
C       -2.469104   -1.627415    0.142497
C       -1.256410   -0.917736    0.028124
C       -4.297815    0.107066    0.159197
C       -1.105247    0.555313   -0.076672
C       -3.553321    1.286451    0.047036
C       -2.182373    1.483136   -0.054359
H       -4.529926   -1.982511    0.289199
H       -2.310033   -2.701959    0.191129
H       -5.377466    0.215876    0.222184
H       -4.138671    2.205003    0.038075
O       -0.159916   -1.590126    0.001556
N        0.173418    0.931806   -0.196884
C        0.502670    2.337514   -0.359448
H        0.231540    2.929982    0.527882
H        1.574791    2.437514   -0.519539
H       -0.012713    2.777553   -1.226141
H       -1.888095    2.524645   -0.124177
Ni       1.392393   -0.489725   -0.139349
C        3.143992    0.233211   -0.208491
C        3.441176   -1.244716   -0.242671
H        3.350382    0.740271   -1.156425
H        2.474292   -1.873061   -0.134985
H        4.037276   -1.607895    0.600938
H        3.856050   -1.609099   -1.186340
C        3.645725    1.008772    0.997443
H        3.398830    0.499192    1.936970
H        4.738752    1.145040    0.974854
H        3.200276    2.009406    1.041415

31
Ni-I-c_086, G=-728.435157 a.u.
C        2.897106    1.063292    0.216286
C        1.602507    0.608824    0.046447
C        1.262430   -0.765324   -0.088879
C        2.347282   -1.672263   -0.019798
C        3.658339   -1.221989    0.152484
C        3.949440    0.134515    0.269760
H        3.108065    2.123335    0.311425
H        2.156513   -2.736063   -0.103759
H        4.462305   -1.952956    0.197149
H        4.969338    0.480417    0.405142
C       -0.373991   -2.491875   -0.460615
H       -1.430503   -2.599147   -0.710567
H        0.206263   -2.943513   -1.282295
H       -0.177150   -3.094505    0.443820
C        0.681522    2.860583   -0.006770
H       -0.302886    3.318622   -0.111599
H        1.138335    3.180797    0.936437
H        1.320065    3.158284   -0.846029
N       -0.051016   -1.093253   -0.286681
O        0.477612    1.450947   -0.010920
Ni      -1.213238    0.344132   -0.166818
C       -2.938822   -0.397738   -0.155449
C       -3.285420    1.071984   -0.186696
H       -3.155835   -0.916108   -1.094047
H       -2.331491    1.721166   -0.136844
H       -3.849408    1.421539    0.684147
H       -3.760656    1.411632   -1.111139
C       -3.367383   -1.185537    1.068656
H       -3.114773   -0.660574    1.997540
H       -4.454171   -1.367109    1.074884
H       -2.875189   -2.163152    1.098205

35
Ni-I-c_087, G=-1034.487737 a.u.
C       -2.745634   -1.353735    0.004516
C       -1.579249   -0.585178    0.013776
C       -1.614301    0.847482   -0.053353
C       -2.911309    1.435596   -0.130850
C       -4.056909    0.649534   -0.136834
C       -3.999777   -0.749680   -0.069433
H       -2.675473   -2.439691    0.056527
H       -3.012095    2.513663   -0.184505
H       -5.026039    1.141347   -0.195829
H       -4.906437   -1.346755   -0.074736
C       -0.532447    2.987603   -0.122402
H        0.470930    3.424345   -0.113715
H       -1.027687    3.330948   -1.047169
H       -1.088104    3.429465    0.722980
C        0.215297   -2.334556    1.578597
H        1.214849   -2.777185    1.639771
H        0.041565   -1.735903    2.476915
H       -0.529683   -3.136790    1.537841
N       -0.439887    1.540457   -0.040391
C        0.298848   -2.422072   -1.310866
H        1.287839   -2.889393   -1.279257
H       -0.467435   -3.204031   -1.272261
H        0.198668   -1.875890   -2.252751
P        0.098072   -1.241601    0.095017
Ni       1.223683    0.582177    0.104592
C        3.024025   -0.038956    0.280047
C        3.256134    1.455649    0.357408
H        3.209761   -0.542795    1.233870
H        2.283422    2.049989    0.209967
H        3.894683    1.847154   -0.441831
H        3.611758    1.808716    1.329608
C        3.688813   -0.758523   -0.883750
H        3.415570   -0.311271   -1.847962
H        4.787933   -0.729603   -0.811247
H        3.400047   -1.815463   -0.918436

29
Ni-I-c_088, G=-1050.239145 a.u.
C       -3.487073    1.565438    0.129365
C       -4.365986    0.470188    0.154524
C       -3.996999   -0.861955    0.137780
C       -2.109718    1.605392    0.028049
C       -2.710549   -1.423198    0.102185
C       -1.115387    0.576152   -0.087797
C       -1.432770   -0.860715    0.036526
H       -3.960962    2.543451    0.198674
H       -5.428157    0.695508    0.207081
H       -4.807485   -1.587734    0.172222
H       -1.708802    2.611332    0.050126
H       -2.696702   -2.510232    0.127282
S       -0.102497   -1.971062    0.057136
N        0.166810    0.894872   -0.290395
C        0.511491    2.289122   -0.555850
H        0.430816    2.916643    0.344761
H        1.538393    2.340125   -0.909139
H       -0.134273    2.724175   -1.330637
Ni       1.508769   -0.427569   -0.151969
C        3.184782    0.511182   -0.167374
C        3.622685   -0.918688   -0.159354
H        3.361350    1.019821   -1.119692
H        2.708920   -1.650026   -0.085243
H        4.200772   -1.218186    0.720611
H        4.108449   -1.261035   -1.076729
C        3.526262    1.357966    1.044579
H        3.287439    0.837316    1.979891
H        4.596815    1.616535    1.076603
H        2.969732    2.301825    1.042110

31
Ni-I-c_089, G=-1051.425512 a.u.
C       -1.713832   -0.549403   -0.168053
C       -1.295170    0.810683   -0.042492
C       -2.352986    1.754718    0.122936
C       -3.685064    1.361215    0.136940
C       -4.062270    0.021116   -0.013491
C       -3.056317   -0.929154   -0.173649
H       -2.117277    2.805008    0.244065
H       -4.451006    2.123361    0.264492
H       -5.107414   -0.271690   -0.012255
H       -3.307253   -1.979273   -0.305320
N        0.027140    1.144598   -0.093770
C        0.341725    2.560718   -0.036881
H        0.075055    3.016979    0.931951
H        1.408819    2.712005   -0.191165
H       -0.186696    3.129985   -0.819177
S       -0.440965   -1.782870   -0.369407
C       -0.320191   -2.489836    1.329471
H       -1.249692   -3.013567    1.563335
H        0.510078   -3.201879    1.336783
H       -0.141994   -1.696544    2.057609
Ni       1.278903   -0.228539   -0.315948
C        2.967086    0.640090   -0.219412
C        3.383682   -0.756466   -0.578658
H        3.088211    1.360728   -1.032258
H        2.468754   -1.476454   -0.602353
H        4.028491   -1.243828    0.160053
H        3.795987   -0.870388   -1.584625
C        3.405244    1.171918    1.132205
H        3.246895    0.434223    1.928154
H        4.474891    1.436006    1.136107
H        2.848878    2.074559    1.404550

31
Ni-I-c_090, G=-1113.208927 a.u.
C        1.756815   -0.768816   -0.113003
C        1.401755    0.578811    0.016216
C        2.429642    1.481038    0.316832
C        3.743359    1.041894    0.487063
C        4.061776   -0.308206    0.351405
C        3.058450   -1.228136    0.046780
H        2.217506    2.537816    0.422490
H        4.516879    1.764641    0.725485
H        5.082268   -0.652043    0.484638
H        3.278738   -2.285000   -0.057639
N        0.011233    1.019692   -0.220009
C       -0.137969    1.377451   -1.674370
H       -1.169325    1.680756   -1.862954
H        0.538080    2.202401   -1.927467
H        0.106289    0.512056   -2.292469
C       -0.332193    2.214927    0.610043
H       -1.382245    2.454532    0.456625
H       -0.156462    1.989914    1.663033
H        0.259477    3.086802    0.314638
Cl       0.497624   -1.966318   -0.486187
Ni      -1.246918   -0.488545    0.123229
C       -2.909079    0.272849    0.641968
C       -3.191239   -1.188556    0.798891
H       -2.784840    0.812126    1.584317
H       -2.290169   -1.837865    0.454160
H       -3.986098   -1.566829    0.149915
H       -3.325908   -1.519754    1.831183
C       -3.683683    1.036932   -0.409057
H       -3.720685    0.506150   -1.367234
H       -4.722395    1.184953   -0.078585
H       -3.271430    2.037026   -0.581913

31
Ni-I-c_091, G=-752.848610 a.u.
C        1.646863   -0.912877   -0.142441
C        1.425646    0.448571    0.028256
C        2.553298    1.260013    0.199987
C        3.830085    0.695998    0.206745
C        4.002835   -0.679866    0.036037
C        2.893541   -1.508382   -0.144205
H        2.443730    2.331588    0.327614
H        4.693714    1.338028    0.345194
H        4.997862   -1.112339    0.042559
H        2.984446   -2.580633   -0.279704
N        0.047148    0.971461   -0.024181
C       -0.153207    1.691463   -1.326802
H       -1.182011    2.048269   -1.383435
H        0.531599    2.544140   -1.397509
H        0.043218    1.006846   -2.153917
C       -0.214271    1.907916    1.114185
H       -1.251411    2.239509    1.062846
H       -0.041307    1.388031    2.057720
H        0.435928    2.786747    1.057616
F        0.528858   -1.718776   -0.319539
Ni      -1.172518   -0.580982    0.047663
C       -2.905480    0.035055    0.467378
C       -3.139646   -1.445961    0.361076
H       -2.895326    0.409434    1.495438
H       -2.166798   -2.017334    0.102620
H       -3.801942   -1.736783   -0.458581
H       -3.432232   -1.927171    1.297836
C       -3.626215    0.948395   -0.497600
H       -3.534514    0.615951   -1.537728
H       -4.699275    0.979637   -0.258054
H       -3.265642    1.980363   -0.425642

33
Ni-I-c_092, G=-766.920723 a.u.
C        3.842973   -1.285947   -0.098330
C        2.542179   -1.696808   -0.215043
C        1.306249   -0.955946   -0.140896
C        4.359474    0.020737    0.122910
C        1.216368    0.488884    0.021861
C        3.650934    1.189006    0.244446
C        2.243140    1.384531    0.179016
H        4.589832   -2.071866   -0.181017
H        2.365529   -2.757507   -0.374082
H        5.441155    0.096150    0.195799
H        4.229221    2.095651    0.400241
O        0.230235   -1.621170   -0.230519
N       -0.178665    0.991187   -0.036533
C       -0.407900    1.623062   -1.379423
H       -0.190723    0.897104   -2.165500
H       -1.450735    1.932190   -1.451169
H        0.240249    2.498863   -1.506755
H        1.949590    2.426241    0.273114
C       -0.486090    1.972955    1.047298
H       -1.545999    2.218771    0.992996
H       -0.269202    1.521628    2.016989
H        0.087705    2.899793    0.935508
Ni      -1.369503   -0.594961    0.076454
C       -3.129293    0.013857    0.464985
C       -3.329824   -1.470855    0.397643
H       -3.163016    0.414073    1.483284
H       -2.339158   -2.028326    0.148497
H       -3.981910   -1.803504   -0.414677
H       -3.608501   -1.941305    1.343928
C       -3.869146    0.877215   -0.536803
H       -3.747339    0.517762   -1.565701
H       -4.947683    0.888066   -0.322897
H       -3.538543    1.922027   -0.495355

31
Ni-I-c_093, G=-728.459522 a.u.
C        3.937760   -0.765357   -0.101160
C        2.796544   -1.555915   -0.172022
C        1.509181   -0.972025   -0.104896
C        1.445295    0.434254    0.032779
C        2.591296    1.225338    0.097996
C        3.850535    0.627186    0.034616
H        4.915823   -1.238581   -0.152070
H        2.861623   -2.635068   -0.276998
H        2.513018    2.305634    0.198597
H        4.747635    1.236291    0.090126
O        0.400770   -1.678986   -0.165351
N        0.073673    0.996632    0.068196
C       -0.145704    1.818826    1.287994
H        0.532175    2.681775    1.305530
H       -1.178068    2.174427    1.301851
H        0.039367    1.203002    2.169775
C       -0.170702    1.819745   -1.148817
H        0.520096    2.672301   -1.179860
H       -0.008696    1.201011   -2.033176
H       -1.198002    2.187937   -1.143171
Ni      -1.105446   -0.574484    0.064776
C       -2.892063    0.038330    0.365370
C       -3.093511   -1.454657    0.268898
H       -3.015033    0.416555    1.386471
H       -2.103045   -2.014557    0.059581
H       -3.716792   -1.769817   -0.574075
H       -3.431194   -1.934731    1.191972
C       -3.624810    0.895646   -0.652327
H       -3.419512    0.575055   -1.681792
H       -4.716770    0.861005   -0.512707
H       -3.334927    1.950549   -0.568943

35
Ni-I-c_094, G=-768.113994 a.u.
C       -2.930093    1.173842    0.010450
C       -1.627412    0.685571   -0.054222
C       -1.363097   -0.688256    0.026621
C       -2.432623   -1.574567    0.160815
C       -3.742589   -1.097210    0.229183
C       -3.987179    0.272193    0.154768
H       -3.132669    2.236500   -0.043436
H       -2.255016   -2.643311    0.211413
H       -4.564306   -1.796882    0.339515
H       -5.002662    0.651170    0.209156
C        0.248951   -1.723999   -1.456801
H        1.290603   -2.028618   -1.563095
H       -0.401600   -2.593711   -1.604749
H        0.009489   -0.969386   -2.208219
C       -0.698119    2.919443   -0.376400
H        0.294461    3.337013   -0.538993
H       -1.325150    3.102987   -1.252662
H       -1.148037    3.355652    0.519623
N        0.037166   -1.147037   -0.087974
C        0.355616   -2.178509    0.946527
H       -0.255584   -3.076336    0.810115
H        1.404793   -2.457589    0.853040
H        0.173268   -1.763299    1.938922
O       -0.508828    1.499254   -0.198324
Ni       1.185990    0.445511    0.110368
C        2.927481   -0.193570    0.497207
C        3.150217    1.290493    0.529727
H        2.921328   -0.657352    1.488002
H        2.169511    1.868730    0.301688
H        3.822815    1.663172   -0.247562
H        3.417452    1.692591    1.510286
C        3.681746   -1.002373   -0.536391
H        3.591820   -0.580461   -1.544161
H        4.753234   -1.034892   -0.290780
H        3.341580   -2.043423   -0.564911

39
Ni-I-c_095, G=-1074.172690 a.u.
C        1.690554   -0.677682   -0.051806
C        1.528257    0.715274    0.024434
C        2.661184    1.544170    0.032504
C        3.939922    0.997281   -0.035150
C        4.094155   -0.388802   -0.115004
C        2.976884   -1.222959   -0.123948
H        2.544818    2.623015    0.092294
H        4.810538    1.645536   -0.026902
H        5.087118   -0.824302   -0.170421
H        3.119730   -2.297038   -0.187161
N        0.500581   -1.555753   -0.058258
P       -0.181852    1.356205    0.092722
C        0.431743   -2.322192   -1.339452
H        1.301705   -2.977525   -1.466017
H       -0.471137   -2.938609   -1.339683
H        0.390236   -1.622662   -2.176868
C        0.551483   -2.502079    1.097669
H       -0.345824   -3.126033    1.089194
H        1.428985   -3.157092    1.047767
H        0.586198   -1.932808    2.028911
C       -0.347861    2.506685   -1.335463
H       -1.339789    2.967187   -1.324382
H        0.408245    3.297135   -1.288431
H       -0.230210    1.956520   -2.272915
C       -0.283028    2.447466    1.571545
H        0.450798    3.258172    1.518021
H       -1.285300    2.883119    1.630443
H       -0.104394    1.862917    2.478071
Ni      -1.266493   -0.494560    0.106690
C       -3.054519    0.123276    0.307749
C       -3.291452   -1.367620    0.368292
H       -3.183603    0.618885    1.273655
H       -2.320857   -1.965392    0.204129
H       -3.933083   -1.743426   -0.434188
H       -3.636768   -1.729406    1.340038
C       -3.713183    0.875652   -0.833984
H       -3.470431    0.442214   -1.811519
H       -4.807877    0.853699   -0.731405
H       -3.418409    1.929950   -0.847312

33
Ni-I-c_096, G=-1089.878641 a.u.
C        4.033905   -0.929402    0.001079
C        2.784090   -1.444929   -0.250539
C        1.473042   -0.866694   -0.174584
C        4.391436    0.375667    0.417386
C        1.219365    0.550693   -0.013490
C        3.544132    1.445878    0.566872
C        2.147146    1.515529    0.323148
H        4.856185   -1.632357   -0.107214
H        2.763958   -2.499558   -0.512934
H        5.444869    0.546632    0.622225
H        3.995461    2.384515    0.877128
N       -0.179101    0.981042   -0.261949
C       -0.336565    1.197007   -1.747435
H       -0.078869    0.282354   -2.282424
H       -1.375741    1.455053   -1.955888
H        0.315712    2.015158   -2.075835
H        1.761812    2.521106    0.435678
C       -0.558381    2.241381    0.442587
H       -1.619862    2.409406    0.282185
H       -0.368081    2.136322    1.512145
H       -0.021318    3.111469    0.047955
S        0.181652   -1.974743   -0.302967
Ni      -1.465646   -0.498669    0.158769
C       -3.142084    0.332402    0.633047
C       -3.424960   -1.111354    0.852683
H       -3.036456    0.917058    1.550134
H       -2.516829   -1.785435    0.526822
H       -4.214843   -1.527120    0.220501
H       -3.550252   -1.407595    1.896473
C       -3.901143    1.039347   -0.471698
H       -3.918961    0.454351   -1.399213
H       -4.947017    1.209273   -0.176892
H       -3.484325    2.027548   -0.699621

31
Ni-I-c_097, G=-1051.435467 a.u.
C        1.709626   -0.844669   -0.073866
C        1.451305    0.533160    0.042682
C        2.498955    1.450984    0.170766
C        3.822264    1.015073    0.208394
C        4.094418   -0.352138    0.102936
C        3.054979   -1.263914   -0.039513
H        2.295145    2.515268    0.239995
H        4.627428    1.735614    0.317625
H        5.121348   -0.707533    0.131918
H        3.264674   -2.326140   -0.123376
N        0.044056    1.003715   -0.047790
C       -0.162847    1.602265   -1.401680
H       -1.199597    1.926334   -1.505946
H        0.503946    2.462885   -1.543562
H        0.061720    0.845818   -2.155546
C       -0.254624    2.015472    1.003135
H       -1.298253    2.317426    0.918762
H       -0.083237    1.568976    1.984193
H        0.376929    2.905254    0.896896
S        0.406280   -2.015790   -0.267662
Ni      -1.226587   -0.511061    0.088188
C       -2.952093    0.269566    0.492320
C       -3.251949   -1.194421    0.442954
H       -2.961041    0.681377    1.506089
H       -2.302099   -1.832229    0.180897
H       -3.938990   -1.493720   -0.354547
H       -3.544004   -1.642720    1.396450
C       -3.652725    1.162635   -0.514624
H       -3.562953    0.773651   -1.536856
H       -4.727980    1.261959   -0.298143
H       -3.241324    2.180050   -0.508013

35
Ni-I-c_098, G=-1091.097887 a.u.
C        1.737586    0.587903   -0.203428
C        1.380466   -0.756363   -0.023273
C        2.395297   -1.719243    0.027575
C        3.732707   -1.351543   -0.116654
C        4.079838   -0.014789   -0.315961
C        3.080015    0.952963   -0.364289
H        2.156697   -2.765423    0.183585
H        4.501893   -2.116490   -0.078115
H        5.119070    0.271629   -0.441494
H        3.332651    1.994899   -0.536251
N       -0.039490   -1.149154    0.154224
C       -0.248859   -1.535413    1.588664
H       -1.293782   -1.804589    1.741270
H        0.386912   -2.388066    1.853522
H        0.008130   -0.691426    2.231348
C       -0.372319   -2.313280   -0.728718
H       -1.416937   -2.580624   -0.578359
H       -0.211959   -2.031666   -1.770756
H        0.244845   -3.184671   -0.490388
S        0.477888    1.859919   -0.286584
C        0.593350    2.640534    1.378142
H        1.576714    3.102053    1.486252
H       -0.175047    3.416870    1.412611
H        0.425150    1.911015    2.171688
Ni      -1.275705    0.366473   -0.248889
C       -3.004369   -0.440798   -0.489831
C       -3.300756    1.001817   -0.726742
H       -2.973361   -1.040763   -1.403302
H       -2.346692    1.667399   -0.596041
H       -3.981807    1.450784    0.001456
H       -3.589115    1.252492   -1.750680
C       -3.694999   -1.131898    0.665910
H       -3.610836   -0.566427    1.601479
H       -4.767665   -1.251345    0.454569
H       -3.302634   -2.140858    0.833895

25
Ni-I-c_099, G=-1092.601592 a.u.
C       -3.772084   -1.297408    0.216201
C       -4.406456   -0.027848    0.132436
C       -3.813381    1.203355   -0.007790
C       -2.440019   -1.620470    0.179591
C       -2.429320    1.504900   -0.102648
C       -1.265797   -0.792685    0.045836
C       -1.357894    0.652747   -0.078649
H       -4.447934   -2.141980    0.326018
H       -5.491705   -0.040253    0.186735
H       -4.472127    2.065903   -0.053459
H       -2.179584   -2.672569    0.261879
H       -2.193457    2.560842   -0.209303
O       -0.139587   -1.369588    0.039989
Cl       0.241002    1.437540   -0.227685
Ni       1.540567   -0.415854   -0.128829
C        3.321345    0.255338   -0.259192
C        3.553603   -1.213080   -0.218571
H        3.452883    0.717843   -1.241187
H        2.540643   -1.798926   -0.105632
H        4.098883   -1.567737    0.660394
H        3.948194   -1.646556   -1.140396
C        3.765909    1.112410    0.903146
H        3.508427    0.665095    1.870423
H        4.858108    1.243032    0.885857
H        3.326022    2.114171    0.854442

25
Ni-I-c_100, G=-732.236220 a.u.
C       -3.743884   -1.052337    0.229371
C       -4.249053    0.270015    0.081022
C       -3.545358    1.436306   -0.106581
C       -2.451127   -1.516613    0.225354
C       -2.137861    1.598837   -0.197067
C       -1.214045   -0.802092    0.069259
C       -1.186072    0.630987   -0.117576
H       -4.504944   -1.816490    0.367516
H       -5.330931    0.362041    0.122394
H       -4.122028    2.351998   -0.198295
H       -2.297898   -2.584586    0.357309
H       -1.763805    2.608708   -0.347606
O       -0.114027   -1.430617    0.093923
F        0.123211    1.087135   -0.241242
Ni       1.522770   -0.398041   -0.127158
C        3.186767    0.502615   -0.300798
C        3.620918   -0.908219   -0.186212
H        3.239640    0.930854   -1.306035
H        2.681164   -1.622079   -0.058507
H        4.187436   -1.152578    0.716300
H        4.076803   -1.334723   -1.082619
C        3.452488    1.479129    0.818454
H        3.314405    1.025199    1.806718
H        4.487825    1.848402    0.771100
H        2.801461    2.357345    0.740578

29
Ni-I-c_101, G=-747.504606 a.u.
C       -3.778225   -1.242482    0.201483
C       -4.309965    0.070491    0.188098
C       -3.614234    1.252194    0.086286
C       -2.470708   -1.657513    0.125504
C       -2.216754    1.462089   -0.032746
C       -1.252661   -0.911332    0.010529
C       -1.194385    0.545981   -0.072935
H       -4.512238   -2.040194    0.286164
H       -5.390732    0.147575    0.267000
H       -4.205171    2.163972    0.095648
H       -2.284063   -2.727778    0.155576
H       -1.934894    2.506884   -0.097514
O        0.124696    0.957254   -0.203543
O       -0.158443   -1.555029   -0.026749
C        0.431076    2.356797   -0.434356
H       -0.096308    2.704520   -1.325892
H        0.156865    2.946589    0.443734
H        1.504418    2.397246   -0.594022
Ni       1.452471   -0.507512   -0.142462
C        3.202989    0.243271   -0.178170
C        3.490109   -1.216048   -0.239763
H        3.370262    0.779654   -1.117286
H        2.498022   -1.845184   -0.165711
H        4.043936   -1.615023    0.614703
H        3.901492   -1.571996   -1.186818
C        3.607544    1.011671    1.061915
H        3.357146    0.469885    1.981448
H        4.693014    1.188396    1.072743
H        3.130321    1.997274    1.106427

27
Ni-I-c_102, G=-974.961160 a.u.
C       -3.953079   -1.011914    0.161898
C       -2.776526   -1.703676    0.164203
C       -1.531785   -0.990894    0.070556
C       -1.588502    0.496258   -0.020865
C       -2.858524    1.164257   -0.020098
C       -4.002838    0.428742    0.068498
H       -4.891608   -1.554416    0.232378
H       -2.737386   -2.785370    0.233524
H       -2.900979    2.246392   -0.093078
H       -4.970453    0.919888    0.069730
O       -0.417403   -1.593666    0.065209
C        0.003661    2.971067   -0.240177
H       -0.749977    3.420991    0.413225
H        0.992468    3.340957    0.043278
H       -0.195114    3.269115   -1.276681
P       -0.016925    1.146758   -0.104420
Ni       1.264001   -0.565192   -0.100165
C        3.048106    0.063331   -0.264866
C        3.284408   -1.417257   -0.396387
H        3.168146    0.623514   -1.195119
H        2.317483   -2.032091   -0.267295
H        3.918196   -1.832237    0.392842
H        3.630413   -1.726601   -1.385340
C        3.598541    0.769426    0.955572
H        3.335724    0.256592    1.888239
H        4.696767    0.806348    0.905440
H        3.246636    1.804204    1.018107

33
Ni-I-c_103, G=-1053.563277 a.u.
C        3.879556   -1.536449   -0.167646
C        2.552975   -1.870735   -0.141825
C        1.374047   -1.036640   -0.051676
C        4.496324   -0.253135   -0.114024
C        1.398979    0.421007    0.019241
C        3.885626    0.972021   -0.027748
C        2.490956    1.255494    0.027888
H        4.569220   -2.374249   -0.238475
H        2.303257   -2.927487   -0.192960
H        5.582835   -0.254071   -0.147255
H        4.536084    1.842230    0.000423
O        0.257766   -1.645153   -0.038080
C       -0.445228    2.283821   -1.323140
H       -0.334114    1.731833   -2.260444
H       -1.434002    2.752549   -1.315351
H        0.315487    3.069680   -1.272974
H        2.271479    2.320750    0.088062
C       -0.351461    2.210794    1.590012
H       -1.342413    2.669063    1.669723
H       -0.176077    1.613346    2.488821
H        0.398102    3.006690    1.531162
P       -0.324069    1.125331    0.103179
Ni      -1.439348   -0.712853    0.103867
C       -3.253621   -0.191396    0.266954
C       -3.413367   -1.694159    0.297464
H       -3.433024    0.284455    1.235136
H       -2.412185   -2.244869    0.170372
H       -4.002541   -2.088664   -0.535490
H       -3.779467   -2.084901    1.250098
C       -3.900411    0.552280   -0.886372
H       -3.613851    0.136349   -1.859552
H       -4.996512    0.495192   -0.818762
H       -3.637876    1.615840   -0.878620

23
Ni-I-c_104, G=-991.910651 a.u.
C       -1.531286   -0.808068    0.092594
C       -1.489651    0.690936   -0.079881
C       -2.714014    1.421208   -0.110798
C       -3.895141    0.744520    0.015133
C       -3.945129   -0.698384    0.179118
C       -2.817787   -1.456039    0.216535
H       -2.688997    2.498926   -0.234120
H       -4.832918    1.291333   -0.007409
H       -4.919141   -1.169140    0.272908
H       -2.833730   -2.533662    0.338155
O       -0.454199   -1.441204    0.125056
S        0.022559    1.394023   -0.225275
Ni       1.234750   -0.424995   -0.090580
C        2.985458    0.285576   -0.302492
C        3.299510   -1.181254   -0.267110
H        3.057504    0.746258   -1.291167
H        2.351615   -1.826504   -0.104178
H        3.921268   -1.481450    0.581115
H        3.687176   -1.580058   -1.207606
C        3.463748    1.165538    0.829566
H        3.258991    0.728578    1.813681
H        4.552556    1.305469    0.756413
H        3.011075    2.161177    0.786419

25
Ni-I-c_105, G=-1030.855635 a.u.
C       -3.782179   -1.249936    0.211086
C       -4.391545    0.011703    0.129687
C       -3.751824    1.234875   -0.009580
C       -2.441276   -1.585236    0.173855
C       -2.381847    1.517781   -0.101981
C       -1.268734   -0.782906    0.042786
C       -1.261106    0.682957   -0.084307
H       -4.462788   -2.092473    0.319669
H       -5.477301    0.029489    0.181851
H       -4.399476    2.108340   -0.054467
H       -2.199826   -2.642345    0.255445
H       -2.142548    2.574170   -0.206544
O       -0.148223   -1.399411    0.037438
S        0.311335    1.420316   -0.225526
Ni       1.478148   -0.398536   -0.125287
C        3.250327    0.255436   -0.264948
C        3.531390   -1.226901   -0.192246
H        3.430639    0.685336   -1.254265
H        2.561589   -1.836947   -0.065047
H        4.114704   -1.527277    0.684277
H        3.964236   -1.653481   -1.101630
C        3.776783    1.126579    0.860526
H        3.522088    0.715040    1.844895
H        4.873058    1.228565    0.819038
H        3.351964    2.134707    0.804461

29
Ni-I-c_106, G=-1070.495508 a.u.
C       -3.834177   -1.332969    0.344483
C       -4.444029   -0.117116   -0.077079
C       -3.826144    1.049329   -0.452423
C       -2.508220   -1.656032    0.453872
C       -2.431966    1.326076   -0.506090
C       -1.320676   -0.879062    0.176708
C       -1.354551    0.524554   -0.215271
H       -4.528375   -2.126166    0.611518
H       -5.530696   -0.120820   -0.099052
H       -4.470041    1.874067   -0.745316
H       -2.265378   -2.660567    0.790925
H       -2.188439    2.334804   -0.834400
O       -0.208114   -1.473760    0.300081
S        0.292392    1.275418   -0.412442
C        0.432167    2.210931    1.172201
H        0.274527    1.553221    2.027869
H        1.442514    2.623950    1.197551
H       -0.294950    3.025233    1.166337
Ni       1.458667   -0.570188   -0.110743
C        3.243826   -0.053185   -0.511989
C        3.421241   -1.518665   -0.248336
H        3.302843    0.223645   -1.567973
H        2.419598   -2.029790    0.042166
H        4.049050   -1.746085    0.617663
H        3.723436   -2.104982   -1.119619
C        3.928903    0.932967    0.410055
H        3.744806    0.710977    1.468201
H        5.018123    0.909335    0.260079
H        3.608696    1.960890    0.206511

23
Ni-I-c_107, G=-1054.156423 a.u.
C       -1.702336   -0.584769    0.066567
C       -1.209201    0.726806   -0.105107
C       -2.203163    1.734601   -0.175575
C       -3.554785    1.428948   -0.078254
C       -3.992177    0.108508    0.092751
C       -3.047973   -0.914825    0.166172
H       -1.863343    2.757408   -0.308602
H       -4.284009    2.233127   -0.137000
H       -5.049911   -0.123297    0.167688
H       -3.348158   -1.949820    0.297820
O        0.069801    1.031565   -0.194587
Cl      -0.467387   -1.880752    0.157123
Ni       1.308111   -0.320389   -0.118713
C        2.861975    0.708798   -0.337807
C        3.460267   -0.658254   -0.189363
H        2.873717    1.102185   -1.357083
H        2.628735   -1.462795   -0.043331
H        4.070411   -0.792283    0.708669
H        3.979254   -1.035060   -1.075030
C        3.100308    1.758359    0.722546
H        3.081873    1.331183    1.731946
H        4.072931    2.256280    0.586826
H        2.321069    2.525214    0.666069

23
Ni-I-c_108, G=-693.789448 a.u.
C       -1.593851   -0.703106    0.092329
C       -1.238191    0.638205   -0.117903
C       -2.321756    1.539390   -0.189950
C       -3.634455    1.087732   -0.055765
C       -3.926690   -0.265114    0.152916
C       -2.876810   -1.187620    0.229254
H       -2.099130    2.589806   -0.352066
H       -4.447216    1.807100   -0.115829
H       -4.953055   -0.602725    0.255054
H       -3.046238   -2.247932    0.389405
O        0.028008    1.014507   -0.236106
F       -0.505090   -1.592061    0.160843
Ni       1.201528   -0.383548   -0.111056
C        2.838291    0.482881   -0.333585
C        3.317109   -0.930806   -0.130418
H        2.912963    0.839439   -1.364176
H        2.422722   -1.652654    0.018602
H        3.899315   -1.083371    0.783119
H        3.824171   -1.373244   -0.992489
C        3.170306    1.540144    0.695068
H        3.080216    1.157568    1.718353
H        4.196089    1.919725    0.568214
H        2.485401    2.387876    0.590971

27
Ni-I-c_109, G=-709.038962 a.u.
C       -2.753743   -1.481053    0.170385
C       -1.472225   -0.907939    0.054638
C       -1.423125    0.504948   -0.021297
C       -2.544568    1.317896    0.009042
C       -3.804314    0.712600    0.122289
C       -3.895168   -0.678527    0.202698
H       -2.822545   -2.563392    0.229219
H       -2.462954    2.398419   -0.051443
H       -4.696566    1.330564    0.146696
H       -4.871595   -1.148731    0.290442
O       -0.353627   -1.606559    0.012040
O       -0.092035    0.983209   -0.120822
C        0.113639    2.361903   -0.433510
H        1.186375    2.496574   -0.556141
H       -0.409949    2.617162   -1.361071
H       -0.251104    2.990931    0.385352
Ni       1.154025   -0.490537   -0.130878
C        2.916564    0.243354   -0.229886
C        3.185419   -1.229378   -0.264239
H        3.103076    0.750383   -1.182067
H        2.196038   -1.847873   -0.161836
H        3.761541   -1.613163    0.583596
H        3.585418   -1.608455   -1.208136
C        3.401336    1.024756    0.977290
H        3.147114    0.516552    1.915716
H        4.493272    1.166959    0.966638
H        2.951591    2.024551    1.013420

31
Ni-I-c_110, G=-1015.102678 a.u.
C        3.987756   -1.084521   -0.187782
C        2.781598   -1.769218   -0.163807
C        1.552239   -1.066531   -0.067207
C        1.620994    0.357473    0.002021
C        2.851213    1.031895   -0.024073
C        4.041279    0.319168   -0.118463
H        4.914717   -1.649355   -0.262126
H        2.747472   -2.853542   -0.217692
H        2.876676    2.119502    0.030263
H        4.995642    0.836842   -0.138248
O        0.401635   -1.703094   -0.042896
C       -0.068891    2.175480    1.618815
H        0.709826    2.945217    1.580503
H       -1.047007    2.660689    1.700290
H        0.089447    1.555627    2.505461
C       -0.191529    2.316952   -1.265483
H        0.600660    3.072475   -1.221876
H       -0.122320    1.786759   -2.219161
H       -1.163881    2.816606   -1.211698
P       -0.019021    1.104656    0.115909
Ni      -1.193022   -0.694058    0.102722
C       -3.002824   -0.136295    0.260723
C       -3.213183   -1.641385    0.288639
H       -3.214283    0.336054    1.225566
H       -2.235602   -2.219327    0.152337
H       -3.829273   -2.013022   -0.537202
H       -3.594382   -2.021829    1.240717
C       -3.653133    0.610602   -0.893547
H       -3.358603    0.194028   -1.865135
H       -4.752795    0.569512   -0.841990
H       -3.372576    1.670565   -0.890692

25
Ni-I-c_111, G=-1030.849393 a.u.
C       -3.928085   -0.652162    0.169171
C       -4.239188    0.695173    0.031431
C       -3.330344    1.748164   -0.129598
C       -2.678639   -1.281875    0.181533
C       -1.947186    1.715847   -0.190331
C       -1.374609   -0.779002    0.061881
C       -1.020994    0.638023   -0.112284
H       -4.775353   -1.325405    0.285254
H       -5.293299    0.960384    0.050711
H       -3.769649    2.739843   -0.221098
H       -2.716782   -2.361661    0.305845
H       -1.444080    2.670763   -0.321708
O        0.219144    0.964872   -0.205221
S       -0.057976   -1.903258    0.123472
Ni       1.551269   -0.329795   -0.127625
C        3.083548    0.794694   -0.315486
C        3.702791   -0.552796   -0.200384
H        3.093947    1.221003   -1.321507
H        2.877364   -1.391456   -0.061828
H        4.313959   -0.708507    0.693658
H        4.216823   -0.913358   -1.095282
C        3.276769    1.811511    0.787194
H        3.233735    1.346819    1.779809
H        4.245824    2.328719    0.705757
H        2.492066    2.574798    0.741351

27
Ni-I-c_112, G=-1032.038979 a.u.
C       -1.583437    0.469935   -0.245581
C       -1.525150   -0.883514    0.185518
C       -2.771933   -1.522228    0.411309
C       -3.967558   -0.849260    0.200075
C       -3.994202    0.483179   -0.244309
C       -2.789008    1.140473   -0.473572
H       -2.757983   -2.555028    0.747274
H       -4.905463   -1.370940    0.377417
H       -4.938209    0.991422   -0.415127
H       -2.778043    2.168463   -0.829131
O       -0.384757   -1.507667    0.361059
S        0.006944    1.257615   -0.511800
C        0.196662    2.242469    1.034886
H        1.204338    2.663973    1.043731
H       -0.540048    3.048969    1.023107
H        0.044031    1.605520    1.907409
Ni       1.184310   -0.559030   -0.093299
C        2.979589   -0.056958   -0.488706
C        3.168411   -1.507961   -0.124087
H        3.096872    0.142601   -1.557975
H        2.172821   -2.008388    0.181959
H        3.791329   -1.669502    0.761453
H        3.502326   -2.146112   -0.947086
C        3.674302    0.976968    0.378478
H        3.453952    0.832169    1.444043
H        4.769088    0.937562    0.265971
H        3.365212    1.993012    0.105582

27
Ni-I-c_113, G=-1093.789103 a.u.
C        3.657535    1.167352   -0.374392
C        2.355445    1.563717   -0.058198
C        1.369378    0.596567    0.131270
C        1.706657   -0.752335   -0.010706
C        2.997457   -1.155443   -0.326703
C        3.981615   -0.181814   -0.507233
H        4.417569    1.927939   -0.520040
H        2.122762    2.617878    0.031325
H        3.226150   -2.210970   -0.427752
H        4.993933   -0.483746   -0.753680
O        0.046065    0.912501    0.456326
C       -0.203864    2.232535    1.012691
H       -1.208842    2.201818    1.425587
H        0.522459    2.428858    1.803908
H       -0.138581    2.986800    0.225345
Cl       0.448207   -1.981919    0.220142
Ni      -1.345589   -0.434161    0.170176
C       -2.966122    0.531794   -0.056132
C       -3.443752   -0.875628   -0.117539
H       -3.200638    1.053936    0.875975
H       -2.548662   -1.629376   -0.008754
H       -3.858361   -1.178787   -1.082644
H       -4.080549   -1.184965    0.714536
C       -3.021399    1.395187   -1.292809
H       -2.703182    0.855243   -2.191323
H       -4.051493    1.741189   -1.465246
H       -2.401829    2.291697   -1.186673

27
Ni-I-c_114, G=-733.424824 a.u.
C       -3.779749    0.788242    0.217386
C       -2.510088    1.350246    0.036911
C       -1.409160    0.504401   -0.066174
C       -1.613255   -0.869806    0.016626
C       -2.851380   -1.447845    0.194918
C       -3.954647   -0.593132    0.296294
H       -4.636976    1.448389    0.297658
H       -2.398283    2.426318   -0.018168
H       -2.944762   -2.527074    0.250246
H       -4.944669   -1.013129    0.436814
O       -0.086568    0.921259   -0.246513
F       -0.481247   -1.670706   -0.089935
C        0.137152    2.319116   -0.567515
H        1.195918    2.411721   -0.794478
H       -0.462399    2.588246   -1.440068
H       -0.122943    2.938481    0.293946
Ni       1.245831   -0.499133   -0.171461
C        2.961903    0.287613   -0.121808
C        3.300779   -1.165453   -0.166645
H        3.133123    0.827412   -1.057966
H        2.333019   -1.822474   -0.171065
H        3.810676   -1.543306    0.723590
H        3.790575   -1.496827   -1.085167
C        3.267405    1.080104    1.126477
H        3.014825    0.530787    2.039969
H        4.341498    1.314330    1.169897
H        2.737121    2.038213    1.138400

35
Ni-I-c_115, G=-1054.742990 a.u.
C        2.113781   -2.142870    0.023594
C        1.233012   -1.069192   -0.097494
C        1.673030    0.255383    0.061940
C        3.029629    0.479480    0.334359
C        3.924604   -0.582695    0.450950
C        3.460085   -1.888390    0.298271
H        1.779096   -3.166983   -0.082516
H        3.390201    1.496941    0.458210
H        4.971756   -0.393494    0.663149
H        4.143872   -2.726061    0.394489
C        0.944170    2.610301   -1.527275
H        0.267000    3.464728   -1.627051
H        1.966917    2.981280   -1.405989
H        0.887332    2.013809   -2.442089
C       -0.512173   -2.562687   -0.908970
H       -1.527701   -2.458024   -1.279609
H        0.159280   -2.831940   -1.727533
H       -0.475553   -3.314380   -0.116694
C        0.709434    2.689967    1.370091
H        1.730726    3.083100    1.388859
H        0.012857    3.532990    1.319476
H        0.522096    2.139595    2.296357
O       -0.132792   -1.265181   -0.384398
P        0.430607    1.587364   -0.080671
Ni      -1.405419    0.239995   -0.152933
C       -3.125753   -0.651387   -0.035686
C       -3.492730    0.773997    0.012357
H       -3.343396   -1.150526   -0.983283
H       -2.512259    1.469511   -0.008309
H       -3.943666    1.114042    0.948671
H       -4.026256    1.155692   -0.860762
C       -3.291211   -1.510863    1.196439
H       -2.972759   -0.990298    2.107122
H       -4.346059   -1.790954    1.333815
H       -2.723791   -2.444153    1.119601

29
Ni-I-c_116, G=-1070.466364 a.u.
C       -3.962480   -0.891652    0.243328
C       -4.329360    0.466131    0.354434
C       -3.489021    1.554738    0.273106
C       -2.710486   -1.448839    0.080749
C       -2.096207    1.584142    0.037737
C       -1.410946   -0.869717   -0.037606
C       -1.188789    0.556198   -0.136265
H       -4.777924   -1.607186    0.313589
H       -5.383655    0.670824    0.518665
H       -3.947273    2.532837    0.391216
H       -2.689665   -2.534988    0.048338
H       -1.687588    2.587147    0.000843
O        0.131563    0.887328   -0.413965
C        0.440107    2.213789   -0.932496
H       -0.277823    2.472703   -1.713266
H        0.427924    2.946914   -0.122906
H        1.438074    2.136651   -1.353367
S       -0.100077   -1.967209   -0.085698
Ni       1.569634   -0.451634   -0.144558
C        3.211700    0.552867   -0.011280
C        3.683564   -0.847575    0.038495
H        3.416690    1.069473   -0.953343
H        2.769235   -1.609086    0.003202
H        4.149996   -1.151406    0.979642
H        4.259015   -1.181183   -0.827721
C        3.321165    1.418586    1.223476
H        3.022227    0.880366    2.130384
H        4.357839    1.755513    1.371141
H        2.706430    2.321896    1.142026

27
Ni-I-c_117, G=-1032.018686 a.u.
C       -3.766919    1.091117    0.169397
C       -2.449265    1.526376   -0.000870
C       -1.424408    0.585541   -0.062889
C       -1.660377   -0.796315    0.048025
C       -2.996258   -1.199122    0.216405
C       -4.035985   -0.273197    0.275709
H       -4.568488    1.822053    0.218193
H       -2.246017    2.588066   -0.077511
H       -3.203007   -2.261917    0.300537
H       -5.057500   -0.619710    0.406946
O       -0.074427    0.965838   -0.236958
C        0.185099    2.332505   -0.588548
H        1.246183    2.397719   -0.812161
H       -0.403584    2.605771   -1.469586
H       -0.062501    2.993615    0.248142
S       -0.343920   -1.971339   -0.019810
Ni       1.283576   -0.428256   -0.153116
C        2.980547    0.502581   -0.143502
C        3.375800   -0.927394   -0.184634
H        3.151424    1.044080   -1.078639
H        2.427364   -1.645244   -0.138946
H        3.928201   -1.285617    0.689282
H        3.844848   -1.260426   -1.113418
C        3.288987    1.303186    1.106156
H        3.037960    0.742702    2.014752
H        4.355472    1.570364    1.168812
H        2.724341    2.242774    1.131961

31
Ni-I-c_118, G=-1071.680037 a.u.
C       -3.697164    1.341157    0.267976
C       -2.367103    1.758977    0.176809
C       -1.366628    0.814129   -0.049733
C       -1.693340   -0.544466   -0.173973
C       -3.031928   -0.942787   -0.102916
C       -4.035738   -0.003670    0.126403
H       -4.469045    2.083344    0.445229
H       -2.134410    2.810219    0.288646
H       -3.282446   -1.991299   -0.233756
H       -5.071784   -0.320086    0.184853
O       -0.014917    1.172547   -0.167510
C        0.275053    2.584965   -0.339365
H        1.327961    2.651849   -0.594173
H       -0.334228    2.982025   -1.154292
H        0.076868    3.120620    0.591947
S       -0.408899   -1.758521   -0.473364
C       -0.373910   -2.675525    1.126074
H        0.423372   -3.418412    1.043615
H       -0.180845   -2.001287    1.961744
H       -1.328401   -3.187200    1.261170
Ni       1.335507   -0.252461   -0.293004
C        3.016076    0.657903   -0.106639
C        3.443760   -0.732643   -0.382761
H        3.147537    1.350281   -0.942573
H        2.505366   -1.452390   -0.475586
H        3.989971   -1.221215    0.428892
H        3.924391   -0.892439   -1.350399
C        3.268478    1.252824    1.259630
H        3.051915    0.542525    2.065724
H        4.323574    1.547530    1.359550
H        2.672366    2.155630    1.428403

31
Ni-I-c_119, G=-1399.856732 a.u.
C        4.025076    0.825438    0.117068
C        2.725670    1.329717    0.126169
C        1.614565    0.474102    0.030419
C        1.876156   -0.895865   -0.076271
C        3.159670   -1.428340   -0.089643
C        4.240550   -0.549927    0.009516
H        4.867723    1.504952    0.194293
H        2.573611    2.402218    0.209520
H        3.314843   -2.498431   -0.173622
H        5.250469   -0.947718    0.002622
P       -0.109192    1.106087    0.020935
C       -0.212732    2.168048   -1.479485
H       -1.201033    2.632943   -1.535461
H        0.548435    2.954306   -1.452379
H       -0.063346    1.557587   -2.374309
C       -0.225777    2.270755    1.439267
H       -1.224712    2.717603    1.454063
H       -0.072030    1.729555    2.376835
H        0.514600    3.072921    1.362077
Cl       0.519015   -2.059199   -0.209463
Ni      -1.371731   -0.666463    0.074373
C       -3.076571    0.089974    0.400564
C       -3.431012   -1.376410    0.397229
H       -3.075455    0.539369    1.397224
H       -2.520974   -2.052450    0.193975
H       -4.115333   -1.657864   -0.407716
H       -3.782999   -1.750131    1.361993
C       -3.712675    0.969581   -0.654346
H       -3.580554    0.569643   -1.665861
H       -4.794486    1.050533   -0.473632
H       -3.313188    1.988567   -0.628157

33
Ni-I-c_120, G=-1376.527099 a.u.
C        4.141596   -1.167557   -0.074864
C        2.854786   -1.645328   -0.148920
C        1.585094   -0.972336   -0.085463
C        4.606141    0.164401    0.082302
C        1.434293    0.460367    0.032485
C        3.845037    1.303798    0.174965
C        2.428963    1.412920    0.136349
H        4.919043   -1.924705   -0.142843
H        2.767444   -2.722361   -0.266039
H        5.685032    0.289401    0.126845
H        4.379614    2.243818    0.283942
C       -0.415887    2.064888   -1.543066
H       -0.247003    1.414459   -2.405834
H       -1.414001    2.502978   -1.633350
H        0.326080    2.869783   -1.546250
H        2.084289    2.442721    0.206116
C       -0.450610    2.306880    1.367902
H       -1.468761    2.708574    1.373984
H       -0.270693    1.817739    2.329423
H        0.248160    3.140445    1.247668
S        0.225977   -2.019057   -0.175981
P       -0.334546    1.070247    0.007908
Ni      -1.571217   -0.674059    0.093036
C       -3.295587    0.099583    0.413203
C       -3.625476   -1.366558    0.424613
H       -3.316178    0.561261    1.403708
H       -2.702328   -2.036312    0.206497
H       -4.312777   -1.671072   -0.369630
H       -3.952946   -1.747312    1.394987
C       -3.936994    0.953952   -0.662409
H       -3.782578    0.540939   -1.666126
H       -5.022815    1.025062   -0.503534
H       -3.551089    1.979373   -0.650071

31
Ni-I-c_121, G=-1338.082755 a.u.
C        4.054504    0.770884    0.068069
C        2.766403    1.297762    0.104785
C        1.647652    0.454531    0.034773
C        1.802402   -0.946985   -0.078044
C        3.114571   -1.460980   -0.117055
C        4.216896   -0.616012   -0.043972
H        4.918623    1.426277    0.126204
H        2.631593    2.374576    0.189623
H        3.254210   -2.534477   -0.203296
H        5.217132   -1.041583   -0.073753
P       -0.067161    1.066279    0.048285
C       -0.201542    2.160970   -1.433696
H       -1.191210    2.625234   -1.473545
H        0.563425    2.944585   -1.411093
H       -0.062840    1.556050   -2.334051
C       -0.185969    2.247404    1.462016
H       -1.181562    2.701977    1.476531
H       -0.038973    1.701486    2.398130
H        0.566804    3.039681    1.390620
S        0.418447   -2.052559   -0.174698
Ni      -1.336438   -0.657307    0.083721
C       -3.069719    0.111010    0.375478
C       -3.401569   -1.360765    0.363010
H       -3.145616    0.559835    1.370143
H       -2.476380   -2.025411    0.151582
H       -4.081519   -1.654540   -0.442954
H       -3.751844   -1.754130    1.321116
C       -3.714019    0.966081   -0.702064
H       -3.523126    0.568072   -1.706388
H       -4.806745    1.025002   -0.576551
H       -3.337104    1.995313   -0.675389

35
Ni-I-c_122, G=-1377.746629 a.u.
C       -3.954775   -1.135671    0.101887
C       -2.639075   -1.583535    0.208925
C       -1.563713   -0.698197    0.035120
C       -1.839757    0.649772   -0.257800
C       -3.159096    1.095274   -0.391640
C       -4.213946    0.203591   -0.199404
H       -4.775708   -1.831430    0.244769
H       -2.452309   -2.630394    0.432504
H       -3.362946    2.129729   -0.651478
H       -5.237103    0.553120   -0.297327
P        0.183391   -1.256137    0.123842
C        0.344802   -2.499020   -1.226339
H        1.347137   -2.935567   -1.211616
H       -0.392772   -3.299121   -1.106995
H        0.189912   -2.014112   -2.194118
C        0.332362   -2.233758    1.675964
H        1.344539   -2.643756    1.746420
H        0.157754   -1.588008    2.540953
H       -0.383180   -3.061659    1.697722
S       -0.496832    1.828144   -0.538238
C       -0.689207    2.962985    0.898890
H       -0.583046    2.422863    1.841030
H        0.092577    3.720815    0.805679
H       -1.665427    3.448062    0.844458
Ni       1.366876    0.552149   -0.053308
C        3.102881   -0.143757    0.339629
C        3.409961    1.322320    0.197925
H        3.131722   -0.499008    1.372699
H        2.478084    1.945423   -0.097377
H        4.097434    1.550784   -0.621359
H        3.729231    1.806252    1.124162
C        3.762572   -1.092305   -0.641060
H        3.594198   -0.796683   -1.683008
H        4.850164   -1.111989   -0.479517
H        3.407613   -2.119928   -0.513367

25
Ni-I-c_123, G=-1415.564500 a.u.
C       -4.016549   -0.970913    0.198095
C       -4.506569    0.353736    0.092906
C       -3.767887    1.505262   -0.053052
C       -2.721137   -1.437904    0.181636
C       -2.360461    1.631015   -0.131163
C       -1.455694   -0.768120    0.055575
C       -1.383628    0.661168   -0.084087
H       -4.777181   -1.739645    0.308794
H       -5.586679    0.466934    0.132810
H       -4.315921    2.440945   -0.117667
H       -2.618583   -2.515060    0.281092
H       -2.001743    2.650552   -0.246214
S       -0.086814   -1.791892    0.085686
Cl       0.259396    1.360086   -0.229390
Ni       1.665144   -0.376689   -0.125942
C        3.354366    0.556744   -0.262968
C        3.770119   -0.861820   -0.250866
H        3.394949    1.048394   -1.237864
H        2.835386   -1.583907   -0.122626
H        4.368117   -1.161088    0.614239
H        4.190166   -1.234271   -1.187678
C        3.676716    1.443757    0.915494
H        3.491836    0.943363    1.873133
H        4.739417    1.728119    0.896518
H        3.099857    2.374219    0.891064

29
Ni-I-c_124, G=-1393.457923 a.u.
C       -4.074059   -0.998290    0.161243
C       -4.525823    0.261546   -0.310757
C       -3.757541    1.357460   -0.621036
C       -2.792451   -1.453546    0.364745
C       -2.346778    1.484904   -0.533115
C       -1.513560   -0.824945    0.167359
C       -1.375250    0.571445   -0.173728
H       -4.857903   -1.719231    0.380280
H       -5.601271    0.367057   -0.427889
H       -4.280728    2.246157   -0.963329
H       -2.715965   -2.478875    0.716853
H       -1.973773    2.470297   -0.804486
S       -0.163946   -1.853208    0.382082
S        0.312185    1.268488   -0.203176
C        0.399283    1.923215    1.520443
H        0.199691    1.129848    2.242127
H        1.411952    2.307604    1.655662
H       -0.319261    2.738569    1.623850
Ni       1.588101   -0.511904   -0.140967
C        3.270496    0.271394   -0.654954
C        3.629779   -1.167651   -0.511411
H        3.179570    0.618197   -1.686932
H        2.713491   -1.817310   -0.170791
H        4.349678   -1.377711    0.284260
H        3.904932   -1.668082   -1.442895
C        3.902524    1.279168    0.279467
H        3.857785    0.960018    1.327742
H        4.964461    1.420810    0.030737
H        3.428971    2.263308    0.189833

23
Ni-I-c_125, G=-1377.139421 a.u.
C       -3.094134   -1.131205    0.171066
C       -1.801880   -0.624846    0.066958
C       -1.498024    0.735053   -0.075301
C       -2.611650    1.603406   -0.111049
C       -3.913685    1.127564   -0.009430
C       -4.165584   -0.241678    0.132361
H       -3.254948   -2.198989    0.279450
H       -2.426291    2.667836   -0.221211
H       -4.741473    1.830751   -0.041438
H       -5.181654   -0.615767    0.211388
S        0.133546    1.405376   -0.202818
Cl      -0.457351   -1.806603    0.120718
Ni       1.384714   -0.366508   -0.106893
C        3.049540    0.497334   -0.303559
C        3.515126   -0.935780   -0.224365
H        3.114350    0.928850   -1.305123
H        2.633749   -1.662046   -0.061802
H        4.154262   -1.144966    0.638937
H        3.970177   -1.315124   -1.143401
C        3.485538    1.451009    0.789007
H        3.350437    1.016764    1.786273
H        4.548972    1.716722    0.680740
H        2.907181    2.379291    0.747932

27
Ni-I-c_126, G=-1355.022971 a.u.
C       -1.741335    0.410025   -0.275549
C       -1.448754   -0.894922    0.171539
C       -2.533804   -1.785447    0.307586
C       -3.833031   -1.391505    0.006629
C       -4.101667   -0.095615   -0.450183
C       -3.047066    0.801229   -0.596825
H       -2.336506   -2.796952    0.650736
H       -4.645440   -2.104851    0.120527
H       -5.115057    0.206476   -0.697111
H       -3.229029    1.807882   -0.964387
S       -0.411888    1.604224   -0.462764
S        0.187813   -1.454942    0.554871
C       -0.574714    2.550725    1.108172
H       -0.485731    1.875970    1.961313
H        0.229064    3.291525    1.129660
H       -1.540746    3.060180    1.122271
Ni       1.401514    0.253048   -0.026520
C        3.087454   -0.585688    0.242830
C        3.536246    0.798255   -0.140067
H        3.222125   -0.818123    1.301766
H        2.637184    1.481026   -0.408593
H        4.130883    0.836263   -1.058372
H        4.028876    1.356457    0.661013
C        3.455041   -1.733558   -0.675434
H        3.248462   -1.495195   -1.725605
H        4.525016   -1.983870   -0.595149
H        2.883486   -2.631620   -0.421396

27
Ni-I-c_127, G=-1416.786391 a.u.
C        3.046297   -1.317030   -0.188712
C        1.779974   -0.772071   -0.011931
C        1.541028    0.602030   -0.121259
C        2.615863    1.442878   -0.437699
C        3.894695    0.914194   -0.613018
C        4.107919   -0.459242   -0.487177
H        3.201339   -2.386875   -0.100315
H        2.443157    2.508941   -0.551527
H        4.719760    1.575344   -0.857095
H        5.100402   -0.874768   -0.629616
S       -0.089825    1.331625    0.099593
C       -0.030420    1.815176    1.879114
H        0.746183    2.572501    2.002806
H       -1.004185    2.246925    2.121430
H        0.170367    0.950186    2.512425
Cl       0.442482   -1.891932    0.349873
Ni      -1.417688   -0.443308    0.094966
C       -3.097042    0.407034   -0.166016
C       -3.520450   -1.020447   -0.013401
H       -3.315148    1.041472    0.697304
H       -2.607579   -1.730168    0.115620
H       -3.998065   -1.441997   -0.902191
H       -4.098811   -1.229069    0.889606
C       -3.286191    1.090203   -1.499988
H       -2.961843    0.462670   -2.337665
H       -4.351197    1.318241   -1.654956
H       -2.744153    2.039704   -1.545673

29
Ni-I-c_128, G=-685.730823 a.u.
C        3.012476    0.664457    0.168710
C        0.949940    2.124770    0.177741
C        3.138876   -0.673496    0.007369
C        0.915371   -0.244654   -0.060064
H        4.019239   -1.297072   -0.022470
N        1.852252   -1.205600   -0.135060
N        1.643189    0.915824    0.123541
C        1.603020   -2.633718   -0.341865
H        2.279481   -3.007589   -1.113784
H        1.771673   -3.182901    0.588419
H        0.574190   -2.764413   -0.667984
H        1.537845    3.030574    0.324984
H        3.751435    1.439333    0.303364
N       -0.317933    2.075795    0.047178
C       -1.101976    3.307803    0.097306
H       -1.657943    3.413364   -0.839246
H       -1.824767    3.237091    0.915950
H       -0.475592    4.194444    0.246409
Ni      -0.935905    0.146855   -0.147981
C       -1.839945   -1.516845   -0.228553
C       -2.984800   -0.563744   -0.440723
H       -1.584681   -2.094999   -1.119798
H       -2.647582    0.539993   -0.326747
H       -3.768848   -0.628579    0.319415
H       -3.413025   -0.582614   -1.445227
C       -1.857619   -2.336609    1.049470
H       -2.044978   -1.715413    1.933010
H       -2.651870   -3.096399    1.011214
H       -0.913851   -2.866666    1.210006

25
Ni-I-c_129, G=-666.318915 a.u.
C       -3.066052   -0.271168    0.177931
C       -1.337838   -2.124263    0.211296
C       -2.900133    1.056854    0.001724
C       -0.810055    0.175909   -0.057405
H       -3.625869    1.855156   -0.038186
N       -1.524081    1.304208   -0.143422
N       -1.775703   -0.812489    0.137787
C       -0.980878    2.646799   -0.369274
H       -1.527118    3.121774   -1.187449
H       -1.084434    3.247313    0.538350
H        0.068931    2.555974   -0.637336
O       -0.141246   -2.364901    0.101738
H       -2.095765   -2.898806    0.364864
H       -3.953143   -0.869533    0.319612
Ni       0.913632   -0.591895   -0.128286
C        2.198463    0.780678   -0.240104
C        3.077705   -0.433110   -0.414945
H        2.082986    1.374864   -1.150033
H        2.491630   -1.415901   -0.280569
H        3.849765   -0.533084    0.353465
H        3.505200   -0.538800   -1.414369
C        2.405408    1.609762    1.012773
H        2.442000    0.990191    1.915842
H        3.357399    2.157283    0.953856
H        1.615447    2.355024    1.147517

25
Ni-I-c_130, G=-989.279395 a.u.
C       -3.070484    0.168865    0.222421
C       -1.646490   -1.869463    0.238636
C       -2.772909    1.465941    0.010294
C       -0.784066    0.365157   -0.078076
H       -3.409900    2.336503   -0.031057
N       -1.383619    1.560369   -0.175318
N       -1.848013   -0.514501    0.160556
C       -0.728980    2.842481   -0.448483
H       -1.293645    3.370628   -1.220116
H       -0.700553    3.447969    0.461413
H        0.279913    2.654175   -0.803606
H       -2.540176   -2.460228    0.431302
H       -4.010248   -0.331714    0.398217
S       -0.168706   -2.555981    0.040617
Ni       0.919885   -0.456644   -0.179641
C        2.213292    0.942597   -0.170273
C        3.084547   -0.260315   -0.387160
H        2.133385    1.586994   -1.048483
H        2.481964   -1.251029   -0.341348
H        3.822029   -0.425989    0.403409
H        3.546636   -0.312167   -1.375337
C        2.369500    1.689636    1.139602
H        2.369894    1.012473    2.001059
H        3.323181    2.237320    1.155020
H        1.574996    2.426337    1.291159

28
Ni-I-c_131, G=-668.519294 a.u.
C       -1.712022    0.762008    0.020558
C       -3.080952    0.994088    0.118294
C       -3.943507   -0.104861    0.183194
C       -3.402872   -1.386721    0.146818
C       -2.015227   -1.535752    0.045481
N       -1.183906   -0.489388   -0.016899
H       -5.015921    0.042990    0.260392
H       -3.462520    2.009842    0.143875
H       -4.034706   -2.266989    0.194008
H       -1.561757   -2.521124    0.012670
C       -0.717030    1.833743   -0.052585
H       -1.045304    2.874665   -0.053060
N        0.528802    1.521393   -0.118829
C        1.534425    2.577534   -0.204425
H        2.189200    2.517469    0.668787
H        2.142966    2.417796   -1.098678
H        1.074312    3.570199   -0.246180
Ni       0.822171   -0.375257   -0.145666
C        2.713207   -0.569385   -0.246041
C        2.259177   -1.984893   -0.395885
H        3.092041   -0.117614   -1.166414
H        1.096891   -2.068010   -0.270769
H        2.601308   -2.660256    0.393368
H        2.413320   -2.420347   -1.385577
C        3.510193   -0.209148    0.991011
H        3.045045   -0.587778    1.908731
H        4.520454   -0.640237    0.935929
H        3.637267    0.872900    1.093156

26
Ni-I-c_132, G=-630.015561 a.u.
C        1.935594    0.143546    0.059232
C        3.123172   -0.609186    0.062111
C        2.737953   -1.946172   -0.107717
C        1.333910   -1.953641   -0.207105
N        0.849980   -0.700529   -0.104327
H        4.129167   -0.223491    0.172063
H        3.384978   -2.812538   -0.155965
H        0.673678   -2.799899   -0.348247
C        1.622562    1.521688    0.165309
H        2.411952    2.267264    0.299896
N        0.369338    1.881382    0.096110
C        0.011064    3.283297    0.202668
H        0.893029    3.925993    0.333924
H       -0.521928    3.610578   -0.699537
H       -0.660259    3.442375    1.056617
Ni      -0.770071    0.249819   -0.135280
C       -2.078098   -1.110314   -0.319958
C       -2.933047    0.122346   -0.353719
H       -1.990242   -1.614598   -1.285873
H       -2.288121    1.085363   -0.197830
H       -3.651719    0.204306    0.467903
H       -3.419864    0.326030   -1.311282
C       -2.257439   -2.068171    0.842916
H       -2.305309   -1.537719    1.801834
H       -3.180920   -2.661335    0.747616
H       -1.421699   -2.773603    0.901813

24
Ni-I-c_133, G=-649.098764 a.u.
C       -1.688547   -0.721105    0.103456
C       -3.048608   -0.436206    0.140083
C       -3.459970    0.891459   -0.026732
C       -2.489921    1.868126   -0.224021
C       -1.135947    1.503892   -0.245632
N       -0.736132    0.239207   -0.082245
H       -4.513665    1.149833   -0.004715
H       -3.767228   -1.235582    0.292748
H       -2.760502    2.909515   -0.361966
H       -0.360124    2.244535   -0.396659
C       -1.136107   -2.076218    0.244430
H       -1.809963   -2.927124    0.408248
O        0.082134   -2.251252    0.173227
Ni       1.046582   -0.497464   -0.102648
C        2.246606    0.951491   -0.312588
C        3.180213   -0.217196   -0.366065
H        2.075780    1.439326   -1.276480
H        2.615675   -1.220579   -0.181099
H        3.921919   -0.242533    0.437056
H        3.642356   -0.393800   -1.339831
C        2.358074    1.907650    0.855616
H        2.462635    1.382668    1.811700
H        3.239772    2.554252    0.737984
H        1.490136    2.572673    0.925789

26
Ni-I-c_134, G=-650.249992 a.u.
C       -1.066394    1.710761   -0.038092
H       -1.449960    2.731827   -0.037701
N        0.202970    1.468674   -0.120473
C        1.134800    2.591444   -0.221617
H        1.792467    2.595799    0.651709
H        1.751069    2.470124   -1.116695
H        0.603785    3.547429   -0.275138
C       -2.004960    0.634952    0.050406
C       -3.363638    0.509072    0.158695
O       -1.432591   -0.628532    0.018497
C       -3.649152   -0.890326    0.197454
H       -4.077856    1.319779    0.206139
C       -2.456800   -1.540260    0.109735
H       -4.622443   -1.352686    0.279853
H       -2.167348   -2.579722    0.097059
Ni       0.666616   -0.386431   -0.143254
C        2.548377   -0.468667   -0.257484
C        2.187027   -1.920213   -0.377665
H        2.875850   -0.005158   -1.191697
H        1.043670   -2.082789   -0.248897
H        2.585581   -2.549658    0.422803
H        2.375982   -2.359195   -1.359842
C        3.335195   -0.029251    0.957100
H        2.921558   -0.430227    1.889131
H        4.373750   -0.383551    0.879966
H        3.381865    1.060566    1.038555

28
Ni-I-c_135, G=-955.109395 a.u.
C       -1.828103    0.758428    0.037554
C       -3.216193    0.905836    0.123596
C       -4.029841   -0.226900    0.166916
C       -3.435272   -1.484430    0.123330
C       -2.043839   -1.561876    0.035260
N       -1.249127   -0.482449   -0.007981
H       -5.108406   -0.124056    0.233871
H       -3.646762    1.901098    0.156332
H       -4.023978   -2.394443    0.155098
H       -1.550494   -2.527717   -0.001870
C       -0.931423    1.908650   -0.005408
H       -1.361862    2.905911    0.020666
C        1.749142    3.081666   -0.146534
H        2.451655    3.079124    0.692851
H        2.324328    3.096465   -1.077843
H        1.123096    3.976227   -0.092095
P        0.707006    1.573554   -0.087834
Ni       0.775063   -0.575477   -0.138935
C        2.637424   -0.961645   -0.260906
C        2.069189   -2.342330   -0.414045
H        3.053846   -0.545513   -1.180895
H        0.913859   -2.341858   -0.312377
H        2.362756   -3.035257    0.379715
H        2.217305   -2.786177   -1.401115
C        3.463064   -0.666149    0.974714
H        2.952476   -0.966687    1.897196
H        4.415282   -1.215195    0.936693
H        3.709029    0.397752    1.050467

24
Ni-I-c_136, G=-972.063827 a.u.
C        1.734686    0.563571    0.106761
C        3.084600    0.203637    0.158612
C        3.448440   -1.132564   -0.025813
C        2.443331   -2.063201   -0.258291
C        1.108089   -1.636826   -0.287077
N        0.747114   -0.362047   -0.103326
H        4.491211   -1.431008    0.007907
H        3.834434    0.968109    0.334365
H        2.667909   -3.112714   -0.415205
H        0.310121   -2.346693   -0.461168
C        1.330929    1.950263    0.247934
H        2.118311    2.679464    0.435894
S       -0.223581    2.461762    0.117334
Ni      -1.071239    0.308788   -0.153926
C       -2.160952   -1.266289   -0.249991
C       -3.169155   -0.184520   -0.410659
H       -1.933313   -1.817742   -1.166080
H       -2.677463    0.877180   -0.285990
H       -3.928418   -0.144112    0.375372
H       -3.614949   -0.108033   -1.404666
C       -2.198326   -2.107985    1.006888
H       -2.361964   -1.500911    1.904298
H       -3.017986   -2.839278    0.952167
H       -1.275554   -2.680700    1.148788

22
Ni-I-c_137, G=-610.616445 a.u.
C       -1.927506   -0.428488    0.093165
C       -3.135096    0.306201    0.070136
C       -2.776519    1.634261   -0.149095
C       -1.364208    1.665503   -0.252493
N       -0.855052    0.436851   -0.106359
H       -4.132728   -0.094698    0.197344
H       -3.437439    2.487589   -0.228737
H       -0.724706    2.522179   -0.425242
C       -1.573505   -1.778938    0.253853
H       -2.338859   -2.548378    0.418882
O       -0.358624   -2.136984    0.209951
Ni       0.764254   -0.506809   -0.094228
C        2.118447    0.781132   -0.348286
C        2.935024   -0.482487   -0.286574
H        2.059242    1.219805   -1.348349
H        2.263674   -1.409905   -0.094532
H        3.633053   -0.530637    0.554943
H        3.438979   -0.752389   -1.218518
C        2.319913    1.813531    0.744568
H        2.330303    1.354940    1.740642
H        3.269026    2.358579    0.621813
H        1.515398    2.557201    0.733385

22
Ni-I-c_138, G=-933.590349 a.u.
C        1.968661    0.068335    0.071595
C        3.052693   -0.858406    0.044176
C        2.498453   -2.109701   -0.160246
C        1.091312   -1.916497   -0.249872
N        0.771650   -0.629414   -0.109052
H        4.099559   -0.607592    0.158333
H        3.014312   -3.057494   -0.240248
H        0.329340   -2.668462   -0.410758
C        1.932964    1.446901    0.213771
H        2.867999    1.986828    0.355491
S        0.488457    2.333177    0.167293
Ni      -0.805789    0.398264   -0.129686
C       -2.183572   -0.907521   -0.311484
C       -2.961620    0.369623   -0.362741
H       -2.106064   -1.424990   -1.271087
H       -2.268256    1.301015   -0.197586
H       -3.684506    0.498277    0.448718
H       -3.418217    0.597556   -1.329161
C       -2.411134   -1.834629    0.866566
H       -2.433167   -1.285909    1.815697
H       -3.364862   -2.378130    0.777307
H       -1.617454   -2.586051    0.940598

22
Ni-I-c_139, G=-630.824300 a.u.
C       -1.987469   -0.462341    0.100831
C       -3.167091    0.236588    0.068718
C       -2.838094    1.603409   -0.162525
C       -1.479696    1.675318   -0.260068
O       -0.930904    0.430544   -0.101876
H       -4.156748   -0.182243    0.194511
H       -3.526017    2.432714   -0.247656
H       -0.783112    2.481618   -0.429948
C       -1.551037   -1.815323    0.267212
H       -2.292506   -2.603881    0.438107
O       -0.338470   -2.091365    0.216286
Ni       0.840008   -0.507685   -0.095234
C        2.185924    0.812953   -0.346799
C        2.987139   -0.438245   -0.322831
H        2.059954    1.263042   -1.335783
H        2.297933   -1.375629   -0.131843
H        3.684478   -0.525446    0.514846
H        3.455191   -0.711164   -1.271290
C        2.317559    1.803715    0.786260
H        2.354708    1.313316    1.765661
H        3.243963    2.386858    0.678028
H        1.493521    2.526128    0.791876

22
Ni-I-c_140, G=-953.804242 a.u.
C       -2.234757   -1.625523    0.133697
C       -3.510679   -1.138097    0.202200
C       -3.408211    0.274092    0.141206
C       -2.064981    0.587856    0.037241
O       -1.336383   -0.602156    0.033292
H       -1.819672   -2.622367    0.144053
H       -4.413404   -1.726430    0.286650
H       -4.219461    0.989345    0.168510
C       -1.329281    1.780974   -0.059702
H       -1.888882    2.714830   -0.054461
S        0.332267    1.845508   -0.180391
Ni       0.768172   -0.311194   -0.136041
C        2.651967   -0.265762   -0.289013
C        2.425662   -1.750574   -0.272634
H        2.902227    0.144247   -1.270872
H        1.301678   -2.008942   -0.162027
H        2.864625   -2.257026    0.591243
H        2.686004   -2.256363   -1.205613
C        3.403714    0.372615    0.855346
H        3.055017    0.019392    1.832116
H        4.473836    0.128494    0.780159
H        3.323409    1.463893    0.829255

33
Ni-I-c_141, G=-800.824221 a.u.
C       -2.294029    1.244341    0.030283
C       -1.470438   -1.115193    0.048050
C       -2.800164   -1.528146    0.160937
C       -3.843366   -0.569421    0.209024
C       -3.635546    0.794382    0.145505
C       -1.610911    2.442256   -0.080710
C       -0.033235    0.804210   -0.118638
H       -3.030211   -2.585185    0.205528
H       -4.863356   -0.936511    0.296890
H       -4.451391    1.506470    0.177696
H       -1.968887    3.458883   -0.110325
N       -0.256101    2.138575   -0.172982
N       -1.286939    0.275084    0.001061
C        0.779818    3.150571   -0.310913
H        0.499240    3.857988   -1.096941
H        0.913822    3.696038    0.629184
H        1.710566    2.656891   -0.582830
N       -0.313660   -1.776854   -0.031729
C       -0.386959   -3.226015   -0.002118
H        0.619554   -3.645806   -0.084880
H       -0.829011   -3.603497    0.934546
H       -0.986451   -3.631410   -0.833643
Ni       1.239918   -0.573702   -0.151811
C        2.955605    0.248822   -0.172350
C        3.338497   -1.202687   -0.354339
H        3.167327    0.853994   -1.059040
H        2.421465   -1.898726   -0.268642
H        3.993347   -1.597431    0.430126
H        3.742382   -1.446365   -1.340579
C        3.439853    0.904249    1.113382
H        3.169942    0.309047    1.994468
H        4.535014    1.028739    1.125378
H        3.001081    1.898672    1.250655

37
Ni-I-c_142, G=-840.496249 a.u.
C       -2.231469    1.435749    0.029503
C       -1.560672   -0.924554    0.068300
C       -2.863699   -1.288903    0.191856
C       -3.894085   -0.286507    0.245186
C       -3.594779    1.044331    0.161845
C       -1.517929    2.605851   -0.095692
C        0.013684    0.923030   -0.125208
H       -3.132300   -2.337919    0.244874
H       -4.925142   -0.607042    0.347460
H       -4.366478    1.805236    0.193429
H       -1.850942    3.631166   -0.128442
N       -0.180712    2.263189   -0.191537
N       -1.256047    0.423268    0.001525
C        0.880926    3.260325   -0.337839
H        0.544620    4.040553   -1.023714
H        1.116939    3.706028    0.632304
H        1.763993    2.775245   -0.747236
N       -0.389505   -1.774473   -0.023973
C       -0.253057   -2.628721    1.193607
H       -1.095525   -3.323781    1.292085
H        0.670674   -3.206934    1.115489
H       -0.205173   -1.991738    2.079104
C       -0.450874   -2.623130   -1.252634
H        0.472621   -3.202361   -1.326108
H       -1.300736   -3.315245   -1.218106
H       -0.542569   -1.981112   -2.130954
Ni       1.274388   -0.465133   -0.147347
C        2.980311    0.349425   -0.165064
C        3.368410   -1.096939   -0.346938
H        3.152473    0.956801   -1.056795
H        2.450920   -1.794585   -0.258562
H        4.018876   -1.487355    0.441560
H        3.769005   -1.339291   -1.333860
C        3.434597    1.017828    1.120691
H        3.192756    0.415482    2.004153
H        4.524238    1.168579    1.117172
H        2.974559    2.001396    1.254068

29
Ni-I-c_143, G=-781.436900 a.u.
C       -2.364992    0.935350    0.031687
C       -1.398957   -1.378897    0.046886
C       -2.691296   -1.873082    0.153930
C       -3.794732   -0.977991    0.201136
C       -3.674012    0.395384    0.142232
C       -1.747485    2.169583   -0.071881
C       -0.081721    0.620568   -0.112181
H       -2.837867   -2.945555    0.194605
H       -4.789998   -1.407843    0.284932
H       -4.536019    1.051037    0.175184
H       -2.158160    3.166262   -0.097280
N       -0.376908    1.939407   -0.160699
N       -1.305980    0.022239    0.000966
C        0.608253    3.003077   -0.288148
H        0.306554    3.690990   -1.083427
H        0.698038    3.558692    0.651057
H        1.567679    2.555127   -0.540956
O       -0.267412   -1.985222   -0.022104
Ni       1.228813   -0.716968   -0.145923
C        2.936260    0.090654   -0.193018
C        3.329410   -1.366790   -0.346044
H        3.128498    0.678278   -1.095967
H        2.425916   -2.067606   -0.248346
H        3.991288   -1.733645    0.445743
H        3.739007   -1.622180   -1.326950
C        3.428669    0.782348    1.069651
H        3.173957    0.209075    1.969368
H        4.522636    0.913935    1.063685
H        2.984834    1.777562    1.183669

37
Ni-I-c_144, G=-1127.129785 a.u.
C       -1.984765    1.868886    0.041958
C       -1.748672   -0.571124    0.100326
C       -3.097112   -0.677795    0.264363
C       -3.932611    0.487929    0.336682
C       -3.391334    1.736541    0.220845
C       -1.099990    2.905674   -0.132073
C        0.143722    0.994244   -0.162781
H       -3.549819   -1.661446    0.334253
H       -5.001275    0.364146    0.474779
H       -4.003653    2.630858    0.259387
H       -1.267027    3.970114   -0.181680
N        0.157121    2.352251   -0.258008
N       -1.193954    0.706046    0.009049
C        1.339693    3.186736   -0.476110
H        2.113450    2.591121   -0.951625
H        1.067710    4.015590   -1.132568
H        1.704881    3.583732    0.474562
C       -0.712663   -2.965080    1.398139
H       -1.733978   -3.355173    1.449734
H       -0.017593   -3.808600    1.334774
H       -0.494807   -2.405750    2.312258
C       -1.058791   -2.910033   -1.487485
H       -0.370210   -3.750483   -1.622829
H       -2.064762   -3.303036   -1.310345
H       -1.060329   -2.314744   -2.404834
P       -0.472637   -1.878016   -0.073848
Ni       1.351519   -0.483541   -0.190029
C        3.107275    0.292546   -0.069888
C        3.421679   -1.154065   -0.281428
H        3.364390    0.920456   -0.924260
H        2.456429   -1.816753   -0.284022
H        3.984326   -1.618771    0.533680
H        3.867492   -1.387701   -1.250668
C        3.474486    0.889959    1.275555
H        3.144259    0.256539    2.107092
H        4.564925    1.003712    1.366075
H        3.034944    1.880984    1.418869

29
Ni-I-c_145, G=-1104.411721 a.u.
C       -2.306494    1.171672    0.030046
C       -1.636920   -1.212628    0.061616
C       -2.969028   -1.538470    0.194199
C       -3.973220   -0.531362    0.252694
C       -3.670580    0.805915    0.169806
C       -1.588356    2.340070   -0.105940
C       -0.063736    0.645453   -0.142954
H       -3.241301   -2.585960    0.246345
H       -5.009735   -0.839167    0.359620
H       -4.432990    1.575795    0.204522
H       -1.915264    3.366977   -0.145067
N       -0.253494    1.988885   -0.212681
N       -1.339180    0.151485   -0.002147
C        0.801725    2.978013   -0.382214
H        1.695869    2.474760   -0.740549
H        0.482271    3.722969   -1.116182
H        1.015542    3.479051    0.567265
S       -0.280357   -2.288907   -0.054053
Ni       1.309998   -0.633459   -0.172860
C        2.981889    0.294739   -0.113324
C        3.433636   -1.130855   -0.303924
H        3.193626    0.924341   -0.982179
H        2.549569   -1.879519   -0.271511
H        4.067804   -1.513068    0.502744
H        3.887596   -1.336478   -1.276540
C        3.366309    0.947986    1.205125
H        3.095285    0.316164    2.059423
H        4.450355    1.135987    1.267167
H        2.864494    1.911723    1.342894

33
Ni-I-c_146, G=-1144.066271 a.u.
C       -2.251116    1.409751    0.068745
C       -1.694880   -0.958705   -0.157711
C       -3.020409   -1.266897   -0.130438
C       -4.005893   -0.236441    0.034356
C       -3.633122    1.074775    0.127211
C       -1.505571    2.564292    0.086259
C       -0.016520    0.850252   -0.108242
H       -3.328456   -2.300533   -0.242129
H       -5.053807   -0.513363    0.068856
H       -4.363090    1.869305    0.236220
H       -1.813099    3.595557    0.159756
N       -0.180909    2.198092   -0.027275
N       -1.305180    0.372242   -0.053229
C        0.894467    3.191519   -0.051561
H        1.746225    2.782664   -0.588457
H        0.536660    4.083306   -0.569339
H        1.187292    3.457583    0.967415
S       -0.357337   -2.112323   -0.394708
C       -0.261214   -2.920166    1.261644
H       -1.177773   -3.485175    1.437895
H        0.585168   -3.609926    1.215343
H       -0.102179   -2.180580    2.047417
Ni       1.336969   -0.462724   -0.315119
C        3.003390    0.443340   -0.185629
C        3.453068   -0.933980   -0.585804
H        3.140929    1.188969   -0.971045
H        2.571425   -1.686610   -0.612828
H        4.120427   -1.412544    0.137097
H        3.858017   -1.002686   -1.597707
C        3.405626    0.920854    1.196886
H        3.201860    0.167289    1.966227
H        4.483597    1.137548    1.230418
H        2.884754    1.838720    1.482758

28
Ni-I-c_147, G=-1148.943776 a.u.
C       -3.920418   -0.991946    0.206735
C       -2.675990   -1.625973    0.176707
C       -1.422009   -1.030586    0.060418
C       -4.244014    0.367874    0.122047
C       -1.081398    0.315503   -0.050831
C       -3.389859    1.459775   -0.016811
C       -1.994003    1.465430   -0.096743
H       -4.766844   -1.666532    0.308193
H       -2.685579   -2.708972    0.251887
H       -5.304369    0.600108    0.167064
H       -3.865103    2.436917   -0.070130
C        0.145012    2.119706   -0.273488
H        1.055676    2.692322   -0.379301
C       -1.155503    2.592516   -0.241753
H       -1.471811    3.623852   -0.315261
N        0.201334    0.757658   -0.154683
Cl      -0.045175   -2.152427    0.043727
Ni       1.654617   -0.451313   -0.145580
C        3.198993    0.636699   -0.202282
C        3.795508   -0.732426   -0.303840
H        3.205053    1.206219   -1.134959
H        2.979053   -1.559255   -0.204172
H        4.463153   -0.996098    0.521047
H        4.244546   -0.967450   -1.271298
C        3.485937    1.459267    1.033502
H        3.410834    0.866671    1.951695
H        4.505643    1.869288    0.986902
H        2.805585    2.312307    1.122028

28
Ni-I-c_148, G=-1148.977669 a.u.
C       -2.694866   -1.788983    0.213870
C       -1.452457   -1.219336    0.069028
C       -1.261116    0.180070   -0.031123
C       -2.430785    1.003843    0.006208
C       -3.709365    0.407176    0.161274
C       -3.838435   -0.958489    0.266180
H       -2.796063   -2.866846    0.283633
C       -2.257159    2.403463   -0.125113
H       -4.584073    1.049653    0.191165
H       -4.816086   -1.413869    0.383327
C       -0.993058    2.921620   -0.287827
C        0.106756    2.045770   -0.301605
H       -3.128829    3.051239   -0.101520
H       -0.823421    3.986307   -0.401932
H        1.107733    2.438021   -0.423254
N       -0.000814    0.723451   -0.168039
Cl      -0.030634   -2.267350   -0.020500
Ni       1.507743   -0.471829   -0.167650
C        3.044786    0.639540   -0.145437
C        3.659269   -0.712694   -0.312573
H        3.065373    1.260904   -1.044805
H        2.853314   -1.553431   -0.251236
H        4.327952   -1.009842    0.500184
H        4.111323   -0.895219   -1.289809
C        3.300827    1.388948    1.143244
H        3.215394    0.740167    2.021786
H        4.317639    1.808542    1.140952
H        2.613025    2.230805    1.273732

28
Ni-I-c_149, G=-788.582063 a.u.
C       -3.793874   -1.261021    0.198326
C       -2.515921   -1.822795    0.168905
C       -1.320683   -1.130768    0.058996
C       -4.193953    0.082599    0.124175
C       -1.063086    0.227302   -0.045020
C       -3.414704    1.231914   -0.000654
C       -2.019715    1.328416   -0.079320
H       -4.603323   -1.980332    0.291346
H       -2.430531   -2.903337    0.236812
H       -5.266861    0.247318    0.168637
H       -3.955715    2.174766   -0.042823
C        0.097357    2.069514   -0.244856
H        0.985722    2.678832   -0.340846
C       -1.224354    2.489639   -0.208926
H       -1.578499    3.509380   -0.269874
N        0.204719    0.710269   -0.143736
F       -0.180995   -1.900428    0.046382
Ni       1.604043   -0.547557   -0.138083
C        3.230255    0.381481   -0.233296
C        3.710740   -1.042380   -0.254346
H        3.286184    0.894188   -1.197200
H        2.827639   -1.788163   -0.166553
H        4.325887   -1.320127    0.605686
H        4.178044   -1.350692   -1.192485
C        3.582744    1.252255    0.949703
H        3.452498    0.730570    1.903787
H        4.634306    1.569122    0.885379
H        2.978513    2.165081    0.971061

28
Ni-I-c_150, G=-788.614579 a.u.
C       -2.495124   -2.021789    0.182352
C       -1.318388   -1.339164    0.063777
C       -1.231900    0.062517   -0.022354
C       -2.448647    0.804719    0.008324
C       -3.678168    0.104175    0.134370
C       -3.698094   -1.271286    0.220353
H       -2.498728   -3.104751    0.242675
C       -2.343060    2.214567   -0.096114
H       -4.603996    0.670427    0.159646
H       -4.640982   -1.799181    0.315346
C       -1.101484    2.798875   -0.224128
C        0.049881    1.987312   -0.240408
H       -3.244129    2.820897   -0.077585
H       -0.989276    3.873667   -0.312089
H        1.033460    2.430288   -0.339073
N        0.001603    0.661292   -0.136850
F       -0.114934   -2.016136    0.012830
Ni       1.456158   -0.575269   -0.150665
C        3.058375    0.408210   -0.209618
C        3.576991   -0.996956   -0.312548
H        3.101986    0.977292   -1.142430
H        2.718859   -1.772252   -0.221597
H        4.227711   -1.296975    0.513393
H        4.018527   -1.251008   -1.278764
C        3.399347    1.212405    1.024472
H        3.290042    0.627512    1.944075
H        4.442552    1.557536    0.973949
H        2.776359    2.108778    1.112710

30
Ni-I-c_151, G=-744.666938 a.u.
C       -2.111901    2.042052   -0.049420
C       -1.014956    1.076148   -0.066723
C       -3.393659    1.589212    0.048529
C       -1.414928   -0.312157    0.016658
C       -2.771279   -0.773667    0.118498
C       -3.753955    0.174329    0.132361
C       -2.647094   -2.224037    0.169001
H       -3.449358   -2.944420    0.246857
C       -1.309954   -2.489637    0.095088
H       -4.205273    2.310026    0.066807
H       -4.806939   -0.084874    0.202407
H       -0.807965   -3.447141    0.101113
N       -0.548797   -1.298114   -0.002917
H       -1.916958    3.105860   -0.103337
C        0.868585    2.587382   -0.250893
H        1.452409    2.788220    0.653537
H        1.558528    2.594267   -1.099612
H        0.129446    3.379579   -0.382837
N        0.279083    1.261307   -0.141774
Ni       1.257358   -0.420850   -0.137507
C        3.089064    0.091509   -0.237057
C        3.187901   -1.392562   -0.382591
H        3.275137    0.649991   -1.157968
H        2.142870   -1.902488   -0.255383
H        3.757531   -1.889486    0.407884
H        3.492518   -1.740811   -1.371961
C        3.686041    0.723397    1.003189
H        3.385423    0.202419    1.919754
H        4.784396    0.691542    0.956482
H        3.407004    1.776949    1.099467

32
Ni-I-c_152, G=-783.600114 a.u.
C        3.699575    1.114291    0.184190
C        2.433386    1.655095    0.147348
C        1.161050    0.995975    0.034893
C        4.166872   -0.227652    0.124495
C        1.057952   -0.438275   -0.049512
C        3.425864   -1.382042    0.011441
C        2.019772   -1.493030   -0.068349
H        4.495509    1.853004    0.274459
H        5.246845   -0.344739    0.174479
H        3.978941   -2.319946   -0.020060
C       -0.073582   -2.319665   -0.230981
H       -0.953409   -2.942275   -0.321618
C        1.255229   -2.694391   -0.186804
H        1.649721   -3.701211   -0.233572
N       -0.191537   -0.956756   -0.145261
N       -0.011391    1.626503   -0.001620
C       -0.056859    3.077981    0.075156
H        0.366775    3.463441    1.015416
H        0.481732    3.560119   -0.755136
H       -1.097840    3.407232    0.025560
H        2.393668    2.737747    0.211497
Ni      -1.518133    0.362390   -0.142067
C       -3.143184   -0.618596   -0.241340
C       -3.647930    0.794062   -0.281375
H       -3.239054   -1.147249   -1.193752
H       -2.769175    1.556877   -0.173771
H       -4.287497    1.076999    0.560927
H       -4.102282    1.100543   -1.227475
C       -3.525071   -1.470140    0.955686
H       -3.380422   -0.930139    1.899562
H       -4.579187   -1.788554    0.916532
H       -2.914546   -2.378671    1.003904

32
Ni-I-c_153, G=-783.617060 a.u.
C       -2.439890   -1.852346    0.170707
C       -1.197771   -1.196401    0.047716
C       -1.242882    0.246489   -0.023650
C       -2.470164    0.973191    0.010917
C       -3.686949    0.258347    0.134485
C       -3.642045   -1.124112    0.212195
H       -2.474788   -2.934393    0.231452
C       -2.374736    2.383462   -0.088123
H       -4.628650    0.797854    0.163894
H       -4.574011   -1.677552    0.306885
C       -1.142722    2.992415   -0.214282
C        0.019463    2.200486   -0.234444
H       -3.284987    2.978152   -0.067204
H       -1.051949    4.070778   -0.296891
H        1.002637    2.644037   -0.330832
N       -0.033765    0.873255   -0.135793
N        0.032918   -1.742071   -0.017405
C        0.132629   -3.185277    0.043634
H       -0.411000   -3.679962   -0.779588
H        1.181819   -3.487807   -0.027256
H       -0.267504   -3.596760    0.986381
Ni       1.399424   -0.384593   -0.148441
C        2.986200    0.680705   -0.219155
C        3.541379   -0.707246   -0.332119
H        3.064865    1.261115   -1.143459
H        2.697267   -1.510502   -0.225344
H        4.216453   -1.001302    0.478162
H        3.975627   -0.958106   -1.303388
C        3.354383    1.476006    1.021562
H        3.234254    0.878307    1.933689
H        4.398337    1.826892    0.993907
H        2.722320    2.365235    1.131670

36
Ni-I-c_154, G=-823.259912 a.u.
C       -3.771706   -0.961827    0.195538
C       -2.485102   -1.504751    0.157601
C       -1.256216   -0.846391    0.045784
C       -4.200413    0.371207    0.128464
C       -1.070334    0.531451   -0.050792
C       -3.435485    1.528383    0.003315
C       -2.043493    1.629132   -0.079470
H       -4.569317   -1.694891    0.289982
H       -2.443605   -2.588012    0.223807
H       -5.275838    0.518154    0.178685
H       -3.982887    2.467878   -0.034438
N        0.184397    1.048323   -0.150674
C        0.060854    2.401509   -0.247701
H        0.940098    3.024011   -0.343445
N       -0.005432   -1.624445    0.017329
C        0.165216   -2.406925    1.277095
H        0.141324   -1.727078    2.131396
H       -0.615323   -3.168048    1.398293
H        1.135239   -2.908719    1.246180
C        0.026214   -2.530960   -1.168595
H       -0.091937   -1.939700   -2.079085
H        0.994097   -3.037196   -1.193820
H       -0.763103   -3.291507   -1.125675
C       -1.268873    2.801721   -0.207913
H       -1.639611    3.815903   -0.265182
Ni       1.551309   -0.230322   -0.139056
C        3.142118    0.793984   -0.248779
C        3.686035   -0.599127   -0.300803
H        3.182566    1.326821   -1.202186
H        2.826843   -1.386204   -0.177041
H        4.341673   -0.865937    0.532983
H        4.127379   -0.891184   -1.256509
C        3.490133    1.653934    0.949069
H        3.387008    1.107033    1.893457
H        4.529054    2.009465    0.886917
H        2.853262    2.543055    1.005775

36
Ni-I-c_155, G=-823.297997 a.u.
C       -2.485789   -1.705247    0.198050
C       -1.277624   -1.051547    0.065577
C       -1.253779    0.362612   -0.022202
C       -2.473968    1.100208    0.011893
C       -3.697137    0.395365    0.151738
C       -3.699066   -0.978416    0.245286
H       -2.519759   -2.788354    0.264669
C       -2.393028    2.510987   -0.102621
H       -4.627523    0.954619    0.181352
H       -4.634686   -1.517718    0.351656
C       -1.163482    3.114196   -0.244029
C       -0.002664    2.315734   -0.259452
H       -3.304787    3.101286   -0.081392
H       -1.066641    4.189755   -0.341212
H        0.974885    2.769181   -0.365475
N       -0.035042    0.991492   -0.145302
N        0.012131   -1.741198   -0.005889
C        0.257852   -2.548111    1.225420
H       -0.481232   -3.350947    1.335269
H        1.252057   -2.997682    1.163154
H        0.210842   -1.897088    2.100904
C        0.077370   -2.614802   -1.214922
H        1.069432   -3.069867   -1.271715
H       -0.673109   -3.413577   -1.173388
H       -0.093042   -2.010373   -2.108246
Ni       1.416037   -0.235749   -0.143870
C        2.965848    0.865339   -0.214940
C        3.566976   -0.498027   -0.341401
H        2.985774    1.450420   -1.138416
H        2.747291   -1.325647   -0.221704
H        4.257405   -0.771209    0.461869
H        3.991194   -0.730783   -1.320688
C        3.289982    1.666224    1.030837
H        3.216644    1.059026    1.940622
H        4.314335    2.063607    0.984032
H        2.623306    2.527184    1.150017

26
Ni-I-c_156, G=-725.246618 a.u.
C        1.970029   -2.170511   -0.136250
C        0.906271   -1.165707   -0.119343
C        3.260862   -1.746592   -0.036870
C        1.338519    0.202587    0.005634
C        2.692626    0.637820    0.108187
C        3.654512   -0.331947    0.088416
C        2.579745    2.093326    0.210624
H        3.387707    2.805926    0.306152
C        1.240742    2.374618    0.162504
H        4.062102   -2.479210   -0.049015
H        4.714127   -0.102514    0.162583
H        0.748416    3.335746    0.208877
N        0.472096    1.195072    0.036536
H        1.709104   -3.219104   -0.228376
O       -0.329684   -1.380335   -0.203143
Ni      -1.336442    0.299417   -0.139447
C       -3.084121   -0.420834   -0.301028
C       -3.383982    1.032946   -0.247553
H       -3.151389   -0.878932   -1.291335
H       -2.389388    1.657828   -0.126224
H       -3.946765    1.356665    0.632104
H       -3.789008    1.459540   -1.168166
C       -3.477386   -1.327463    0.838902
H       -3.325441   -0.856743    1.816990
H       -4.542619   -1.591795    0.764330
H       -2.910582   -2.263368    0.806654

28
Ni-I-c_157, G=-764.210306 a.u.
C       -3.635775   -1.382490    0.197446
C       -2.351429   -1.880764    0.161376
C       -1.116706   -1.165596    0.046854
C       -4.137814   -0.053208    0.134865
C       -1.054948    0.258038   -0.046593
C       -3.440911    1.130781    0.017641
C       -2.040727    1.294455   -0.066715
H       -4.410772   -2.142269    0.289614
H       -2.227877   -2.959022    0.225266
H       -5.220860    0.030797    0.186478
H       -4.031666    2.045179   -0.013829
C        0.040732    2.152275   -0.235793
H        0.905648    2.795936   -0.328688
C       -1.299795    2.504589   -0.189744
H       -1.708190    3.505678   -0.238985
O        0.002509   -1.799152    0.023163
N        0.190184    0.798139   -0.147696
Ni       1.502386   -0.539620   -0.131954
C        3.167625    0.346713   -0.251829
C        3.606978   -1.093018   -0.236394
H        3.290459    0.833623   -1.223612
H        2.699942   -1.810774   -0.129418
H        4.218130   -1.372181    0.627625
H        4.069925   -1.444943   -1.162292
C        3.582971    1.227861    0.911458
H        3.405374    0.737233    1.876151
H        4.651637    1.491048    0.866879
H        3.018886    2.167479    0.912647

28
Ni-I-c_158, G=-764.228872 a.u.
C       -2.354148   -2.077830    0.176265
C       -1.142735   -1.384508    0.056315
C       -1.228638    0.049599   -0.019363
C       -2.470435    0.749401    0.013284
C       -3.663266   -0.003257    0.135294
C       -3.580038   -1.384667    0.214202
H       -2.329433   -3.161555    0.236633
C       -2.402057    2.162044   -0.084742
H       -4.621798    0.506223    0.163565
H       -4.496469   -1.963062    0.307294
C       -1.180029    2.791664   -0.206399
C        0.000907    2.022150   -0.226655
H       -3.321728    2.742133   -0.065683
H       -1.108802    3.871543   -0.286610
H        0.975422    2.486884   -0.320476
N       -0.025350    0.697085   -0.131531
O        0.041879   -1.931363    0.004980
Ni       1.385141   -0.575346   -0.138602
C        3.012796    0.403895   -0.237956
C        3.513470   -1.014095   -0.299752
H        3.115693    0.946252   -1.183046
H        2.645612   -1.778081   -0.186907
H        4.168029   -1.302505    0.528936
H        3.955970   -1.306044   -1.255764
C        3.413584    1.231381    0.970627
H        3.262843    0.679389    1.906524
H        4.472641    1.531416    0.932969
H        2.824013    2.153730    1.037591

32
Ni-I-c_159, G=-803.847349 a.u.
C        3.774386    1.028810    0.177940
C        2.502263    1.604227    0.142706
C        1.269571    0.954756    0.038904
C        4.183623   -0.310744    0.117679
C        1.051793   -0.428089   -0.048460
C        3.398667   -1.453743    0.003459
C        2.003571   -1.529764   -0.072844
H        4.584253    1.749117    0.264880
H        5.256771   -0.472618    0.164511
H        3.927974   -2.403591   -0.030747
O        0.084037    1.655795    0.009558
N       -0.210843   -0.918963   -0.141243
C       -0.110531   -2.280372   -0.229998
H       -1.000659   -2.887659   -0.319573
C        1.208910   -2.696482   -0.191148
H        1.568338   -3.714930   -0.242228
C        0.080118    3.101161    0.088647
H        0.619321    3.526634   -0.761341
H       -0.968064    3.391323    0.044556
H        0.516447    3.428184    1.035711
H        2.485529    2.685900    0.203352
Ni      -1.581247    0.361445   -0.144222
C       -3.188033   -0.614143   -0.233340
C       -3.704337    0.793129   -0.295332
H       -3.235294   -1.153679   -1.182645
H       -2.833000    1.559585   -0.194451
H       -4.345323    1.077462    0.543687
H       -4.152829    1.077669   -1.249868
C       -3.539739   -1.458291    0.972118
H       -3.425815   -0.906025    1.911485
H       -4.584261   -1.797662    0.911963
H       -2.916435   -2.356521    1.029175

32
Ni-I-c_160, G=-803.831014 a.u.
C       -3.816648   -0.525622    0.207247
C       -2.507751   -1.088837    0.113629
C       -1.297569   -0.421719   -0.013393
C       -4.123001    0.804272    0.178857
C       -0.871895    0.949482   -0.102374
C       -3.230959    1.918308    0.053614
C       -1.868037    1.997738   -0.066773
H       -4.634446   -1.234002    0.307645
H       -5.174562    1.064284    0.260870
H       -3.733020    2.883207    0.058308
O       -0.282160   -1.348883   -0.076623
N        0.429773    1.167433   -0.218233
H       -1.473324    3.004148   -0.137061
C        0.914885    2.540085   -0.377910
H        1.984402    2.521371   -0.571737
H        0.429704    3.038938   -1.225575
H        0.740328    3.136134    0.527097
C       -0.846765   -2.607637    0.013501
C       -2.187046   -2.498229    0.129798
H       -2.892751   -3.312508    0.217027
H       -0.155561   -3.434987   -0.024799
Ni       1.549934   -0.372734   -0.175962
C        3.326844    0.251270   -0.142825
C        3.548462   -1.228398   -0.254113
H        3.543813    0.808279   -1.058210
H        2.538960   -1.803843   -0.212983
H        4.085064   -1.670100    0.590221
H        3.967880   -1.559504   -1.206772
C        3.776366    0.945860    1.124515
H        3.495303    0.386308    2.023622
H        4.870911    1.054945    1.132661
H        3.356696    1.953470    1.204594

32
Ni-I-c_161, G=-803.881761 a.u.
C       -2.506049   -1.793174    0.170179
C       -1.295924   -1.148343    0.052316
C       -1.231504    0.268034   -0.025361
C       -2.438114    1.023376    0.007644
C       -3.677283    0.341013    0.131963
C       -3.701655   -1.031626    0.212285
H       -2.564955   -2.873318    0.229254
C       -2.323440    2.432311   -0.093354
H       -4.597236    0.916369    0.159600
H       -4.647133   -1.555671    0.306355
C       -1.079793    3.011140   -0.221823
C        0.064030    2.190909   -0.239796
H       -3.221832    3.042629   -0.072321
H       -0.961148    4.085443   -0.308133
H        1.051247    2.624840   -0.338160
N        0.001971    0.865397   -0.137966
C       -0.011998   -3.212451    0.045917
H       -0.562293   -3.636011   -0.798581
H        1.040978   -3.480470   -0.022987
H       -0.426444   -3.563682    0.994741
O       -0.061458   -1.770199   -0.008838
Ni       1.443299   -0.384204   -0.152660
C        3.020193    0.653763   -0.203970
C        3.581169   -0.728849   -0.343773
H        3.052934    1.247254   -1.121705
H        2.740430   -1.528955   -0.243102
H        4.257024   -1.028229    0.462227
H        4.006999   -0.957366   -1.323207
C        3.355627    1.433053    1.050308
H        3.263801    0.819812    1.953737
H        4.390203    1.803612    1.006867
H        2.711367    2.310341    1.171146

30
Ni-I-c_162, G=-1031.274107 a.u.
C       -2.507056    1.838393   -0.016115
C       -1.308696    1.037799   -0.031626
C       -3.732395    1.227440    0.053866
C       -1.485075   -0.392926    0.024370
C       -2.777702   -1.021549    0.099551
C       -3.885162   -0.208177    0.113818
C       -2.493645   -2.439263    0.139219
H       -3.209260   -3.247327    0.197171
C       -1.130301   -2.550415    0.086829
H       -4.630564    1.836630    0.066459
H       -4.889125   -0.620684    0.170128
H       -0.528836   -3.449337    0.094577
N       -0.505100   -1.293045    0.015477
H       -2.439851    2.920277   -0.058234
C        0.705351    3.219839   -0.199893
H       -0.202609    3.812806   -0.065366
H        1.434298    3.495550    0.569492
H        1.143141    3.445871   -1.179091
P        0.351673    1.427060   -0.089318
Ni       1.327389   -0.517305   -0.117701
C        3.180767   -0.069954   -0.252013
C        3.240302   -1.551808   -0.468331
H        3.379075    0.524790   -1.146053
H        2.197282   -2.051505   -0.356074
H        3.818271   -2.089215    0.289277
H        3.534502   -1.849087   -1.477237
C        3.791303    0.491807    1.015292
H        3.443356   -0.033029    1.913103
H        4.886024    0.389478    0.985802
H        3.571842    1.557630    1.133324

36
Ni-I-c_163, G=-1109.893621 a.u.
C        3.935805    0.547143    0.222642
C        2.704809    1.207529    0.179138
C        1.413986    0.678478    0.053641
C        4.226290   -0.820894    0.140653
C        1.078074   -0.673917   -0.056213
C        3.346662   -1.890346   -0.007888
C        1.951730   -1.857864   -0.099745
H        4.801096    1.197013    0.332072
H        2.771501    2.290423    0.254353
H        5.280089   -1.080689    0.195635
H        3.797704   -2.879322   -0.058410
N       -0.223873   -1.088705   -0.168172
C       -0.202706   -2.447009   -0.290909
H       -1.126185   -2.997041   -0.404249
C        0.071036    2.839803    1.509625
H       -0.011618    2.217190    2.405076
H        1.016310    3.390864    1.539719
H       -0.752755    3.561035    1.516365
C        0.276709    2.956889   -1.385764
H        0.319403    2.408943   -2.331393
H       -0.539515    3.684121   -1.447533
H        1.216716    3.498353   -1.239717
C        1.086041   -2.958858   -0.253621
H        1.370526   -3.999419   -0.329269
P       -0.076633    1.788269   -0.000593
Ni      -1.661418    0.154286   -0.157759
C       -3.191060   -1.015793   -0.202635
C       -3.809199    0.326081   -0.339371
H       -3.178028   -1.609817   -1.119039
H       -2.997874    1.187355   -0.230611
H       -4.493298    0.604196    0.467405
H       -4.236175    0.547845   -1.319720
C       -3.454700   -1.805712    1.062041
H       -3.396379   -1.176475    1.957730
H       -4.460508   -2.250320    1.039162
H       -2.745562   -2.630552    1.186210

36
Ni-I-c_164, G=-1109.929202 a.u.
C       -2.743176   -1.343045    0.263023
C       -1.461877   -0.847821    0.089409
C       -1.264014    0.558629   -0.024726
C       -2.398075    1.428917    0.017092
C       -3.691890    0.875517    0.203515
C       -3.863164   -0.484146    0.329225
H       -2.902696   -2.414795    0.347445
C       -2.189373    2.820970   -0.139990
H       -4.544979    1.546986    0.240279
H       -4.854442   -0.902681    0.470563
C       -0.913872    3.295574   -0.333304
C        0.157764    2.383544   -0.345665
H       -3.041059    3.494994   -0.112339
H       -0.710972    4.351892   -0.469911
H        1.166704    2.745723   -0.487614
N        0.015912    1.068253   -0.186145
C       -0.280499   -3.027307   -1.459667
H       -0.375747   -2.452604   -2.385257
H        0.564883   -3.714929   -1.565155
H       -1.192708   -3.612623   -1.305703
P        0.038586   -1.885595   -0.045460
C        0.016028   -2.991840    1.430960
H       -0.902948   -3.584907    1.477943
H        0.870007   -3.675089    1.381602
H        0.103216   -2.394940    2.343235
Ni       1.517703   -0.163402   -0.174456
C        3.053082    1.016415   -0.141164
C        3.674735   -0.318161   -0.301067
H        3.073969    1.638325   -1.039412
H        2.858754   -1.182166   -0.241540
H        4.334228   -0.625068    0.515738
H        4.126851   -0.511871   -1.276085
C        3.273478    1.762875    1.158003
H        3.186398    1.102397    2.028550
H        4.278946    2.207819    1.184833
H        2.560853    2.584216    1.288657

26
Ni-I-c_165, G=-1048.228477 a.u.
C        2.381143   -1.988827   -0.079007
C        1.195718   -1.149313   -0.073713
C        3.616925   -1.410996    0.004389
C        1.417104    0.252628    0.020229
C        2.709552    0.854928    0.105344
C        3.804921    0.030489    0.099354
C        2.439328    2.282542    0.182443
H        3.163638    3.082062    0.260329
C        1.070805    2.411153    0.139099
H        4.502372   -2.038592    0.000740
H        4.817564    0.419593    0.164224
H        0.479437    3.315561    0.173146
N        0.444484    1.167005    0.041883
H        2.266944   -3.065221   -0.149509
S       -0.392602   -1.695158   -0.168918
Ni      -1.349137    0.329523   -0.113016
C       -3.156353   -0.260290   -0.291650
C       -3.349149    1.221155   -0.366961
H       -3.268420   -0.786479   -1.242767
H       -2.343919    1.793492   -0.226795
H       -3.951189    1.636537    0.446278
H       -3.684958    1.585911   -1.340394
C       -3.703735   -1.009453    0.903303
H       -3.454967   -0.519680    1.852089
H       -4.800964   -1.060376    0.842128
H       -3.337031   -2.040054    0.937510

28
Ni-I-c_166, G=-1087.183102 a.u.
C       -3.862110   -1.050497    0.210200
C       -2.619607   -1.657602    0.179540
C       -1.324335   -1.085459    0.058571
C       -4.232483    0.311660    0.125789
C       -1.089964    0.309332   -0.049524
C       -3.409986    1.411500   -0.011304
C       -2.004433    1.430684   -0.092304
H       -4.698340   -1.740212    0.313322
H       -2.621761   -2.741723    0.257590
H       -5.300632    0.510441    0.172703
H       -3.897794    2.383715   -0.063071
C        0.123396    2.133537   -0.270732
H        1.029536    2.714185   -0.375318
C       -1.185962    2.581057   -0.236557
H       -1.525932    3.605953   -0.306873
N        0.187087    0.774791   -0.154836
S        0.047394   -2.144478    0.035670
Ni       1.599635   -0.461582   -0.140930
C        3.167754    0.631272   -0.216565
C        3.740012   -0.748307   -0.288122
H        3.220646    1.187455   -1.156116
H        2.905194   -1.568137   -0.180215
H        4.400623   -1.015130    0.542686
H        4.193826   -1.015326   -1.245778
C        3.485433    1.468207    1.007938
H        3.376846    0.888593    1.932554
H        4.515910    1.856550    0.981220
H        2.817889    2.333736    1.084881

28
Ni-I-c_167, G=-1087.206068 a.u.
C       -2.648459   -1.821442    0.210359
C       -1.374849   -1.274820    0.066708
C       -1.275940    0.149964   -0.025960
C       -2.451228    0.968385    0.006845
C       -3.720866    0.357610    0.156136
C       -3.803409   -1.015919    0.258117
H       -2.744214   -2.900631    0.282225
C       -2.286492    2.368144   -0.122151
H       -4.609578    0.981582    0.183718
H       -4.773457   -1.492873    0.371905
C       -1.026944    2.901362   -0.275999
C        0.082207    2.035719   -0.286095
H       -3.165092    3.008461   -0.103033
H       -0.868503    3.969077   -0.385324
H        1.084046    2.428698   -0.399026
N       -0.025553    0.715453   -0.157804
S        0.070447   -2.262471   -0.018063
Ni       1.464303   -0.483695   -0.158775
C        3.023533    0.648453   -0.172662
C        3.609931   -0.717823   -0.306414
H        3.088429    1.252219   -1.082538
H        2.785377   -1.554618   -0.228661
H        4.275153   -1.016871    0.509660
H        4.061087   -0.938591   -1.276801
C        3.323428    1.419802    1.099478
H        3.205686    0.788973    1.988837
H        4.352421    1.812515    1.108401
H        2.654394    2.280278    1.219816

32
Ni-I-c_168, G=-1126.832185 a.u.
C       -3.911494   -0.853579    0.006754
C       -2.661998   -1.464425   -0.123149
C       -1.395274   -0.870836   -0.154262
C       -4.247570    0.503098    0.103017
C       -1.093256    0.490960   -0.086090
C       -3.404788    1.612004    0.092855
C       -2.009608    1.637471    0.004731
H       -4.754197   -1.540736    0.016414
H       -2.681097   -2.546252   -0.224616
H       -5.309614    0.717784    0.184767
H       -3.888608    2.583882    0.164633
C        0.126673    2.317442   -0.073905
H        1.033906    2.904541   -0.099756
C       -1.178623    2.777339    0.004869
H       -1.498728    3.808757    0.059919
N        0.189758    0.954091   -0.121330
S        0.032880   -1.955764   -0.394453
C        0.052121   -2.907814    1.181307
H        0.920926   -3.567994    1.124305
H        0.144456   -2.238525    2.037770
H       -0.852072   -3.514329    1.257002
Ni       1.631083   -0.260809   -0.264867
C        3.158860    0.877069   -0.204926
C        3.777041   -0.451166   -0.482371
H        3.142838    1.559111   -1.058176
H        2.971822   -1.307893   -0.461125
H        4.468683   -0.802809    0.288420
H        4.202390   -0.566491   -1.481589
C        3.449012    1.541861    1.123545
H        3.403038    0.832609    1.957752
H        4.456906    1.982200    1.121710
H        2.748067    2.355852    1.335169

32
Ni-I-c_169, G=-1126.867754 a.u.
C       -2.687887   -1.651595   -0.149940
C       -1.431817   -1.074898   -0.159060
C       -1.286191    0.336709   -0.069829
C       -2.464068    1.140399    0.038753
C       -3.737116    0.513154    0.072063
C       -3.847996   -0.855523   -0.018458
H       -2.785982   -2.728341   -0.251697
C       -2.311085    2.547188    0.100405
H       -4.622593    1.135933    0.159433
H       -4.823079   -1.331281   -0.004281
C       -1.051008    3.095854    0.046360
C        0.061027    2.240662   -0.057380
H       -3.193064    3.176085    0.183062
H       -0.892869    4.167907    0.081021
H        1.058085    2.657149   -0.103387
N       -0.030559    0.911965   -0.105322
S        0.035520   -2.084230   -0.360475
C        0.196314   -2.859173    1.304557
H       -0.657799   -3.516521    1.476878
H        1.111020   -3.456727    1.282534
H        0.260360   -2.099577    2.085092
Ni       1.479864   -0.269275   -0.293353
C        2.998754    0.893636   -0.230248
C        3.625360   -0.409068   -0.588977
H        2.954780    1.616196   -1.049033
H        2.836660   -1.279971   -0.563120
H        4.356558   -0.780511    0.134796
H        4.005445   -0.476963   -1.610481
C        3.324692    1.491585    1.122442
H        3.311746    0.738324    1.918452
H        4.328846    1.940130    1.112530
H        2.627401    2.288201    1.402807

26
Ni-I-c_170, G=-1110.474399 a.u.
C       -2.973618   -1.365034    0.199028
C       -1.643517   -1.010964    0.085670
C       -1.245877    0.314143   -0.040266
C       -2.218138    1.359364   -0.063385
C       -3.576920    1.010191    0.052932
C       -3.936452   -0.328262    0.182536
H       -4.346590    1.777838    0.039752
H       -4.985159   -0.597574    0.271718
C       -0.127562    2.180343   -0.275299
H        0.742538    2.812276   -0.397617
N        0.022525    0.814122   -0.165562
C       -1.454666    2.561141   -0.217498
H       -1.833521    3.572607   -0.282716
H       -3.272686   -2.403149    0.295228
Cl      -0.306399   -2.206452    0.075278
Ni       1.398848   -0.432438   -0.150956
C        2.958651    0.607291   -0.229054
C        3.546742   -0.777661   -0.279524
H        3.000062    1.146711   -1.178471
H        2.723065   -1.587439   -0.182095
H        4.200836   -1.018809    0.563789
H        4.023549   -1.038387   -1.227810
C        3.267643    1.472941    0.974743
H        3.186912    0.911225    1.912311
H        4.288400    1.882033    0.917503
H        2.578234    2.320786    1.035078

26
Ni-I-c_171, G=-750.105315 a.u.
C       -2.794004   -1.643522    0.198766
C       -1.510244   -1.167063    0.084954
C       -1.232107    0.182866   -0.034579
C       -2.274494    1.148487   -0.048148
C       -3.601653    0.680196    0.068558
C       -3.841848   -0.685099    0.189021
H       -4.436804    1.375948    0.064079
H       -4.864009   -1.042038    0.278113
C       -0.240067    2.118108   -0.250406
H        0.584349    2.811249   -0.361506
N        0.002295    0.766398   -0.154775
C       -1.594179    2.402358   -0.189824
H       -2.039934    3.386895   -0.243322
H       -2.994750   -2.705370    0.290275
F       -0.379896   -1.994939    0.075024
Ni       1.333184   -0.512967   -0.137806
C        2.961281    0.384171   -0.259030
C        3.448102   -1.045680   -0.220620
H        3.048284    0.857565   -1.240547
H        2.568148   -1.785448   -0.127396
H        4.054223   -1.286711    0.657586
H        3.942716   -1.382212   -1.135679
C        3.332104    1.303812    0.884982
H        3.199133    0.819735    1.858922
H        4.382716    1.625141    0.811033
H        2.712448    2.206186    0.873170

34
Ni-I-c_172, G=-784.770994 a.u.
C       -2.208619   -1.886788    0.108666
C       -1.164176   -0.972449    0.045678
C       -1.461929    0.380321   -0.038356
C       -2.788855    0.892093   -0.063994
C       -3.839605   -0.044426    0.004195
C       -3.539796   -1.403330    0.090666
H       -2.028334   -2.956665    0.169544
H       -4.878330    0.277857   -0.007643
H       -4.351464   -2.124222    0.145389
C       -1.247340    2.538835   -0.170918
H       -0.737978    3.494270   -0.231651
C        0.673018   -2.134323    1.166503
H        1.748956   -2.318031    1.133945
H        0.418901   -1.620209    2.095154
H        0.143523   -3.094824    1.132781
N       -0.523910    1.370012   -0.102436
N        0.284380   -1.276950    0.016752
C        0.617943   -1.962450   -1.263129
H        1.693359   -2.139992   -1.316951
H        0.087369   -2.920639   -1.332961
H        0.309798   -1.325474   -2.094078
C       -2.616609    2.310998   -0.153158
H       -3.390098    3.066860   -0.197968
Ni       1.202253    0.517949    0.087176
C        3.048323    0.110270    0.391845
C        3.056932    1.611308    0.368244
H        3.188636   -0.303371    1.396056
H        1.994297    2.047410    0.160012
H        3.640416    2.048500   -0.447936
H        3.304777    2.090142    1.319620
C        3.889464   -0.603978   -0.650970
H        3.663428   -0.258021   -1.667540
H        4.966543   -0.445905   -0.485009
H        3.727324   -1.688181   -0.623548

28
Ni-I-c_173, G=-764.210306 a.u.
C       -3.635775   -1.382490    0.197446
C       -2.351429   -1.880764    0.161376
C       -1.116706   -1.165596    0.046854
C       -4.137813   -0.053208    0.134866
C       -1.054948    0.258038   -0.046594
C       -3.440911    1.130781    0.017641
C       -2.040726    1.294455   -0.066715
H       -4.410772   -2.142269    0.289615
H       -2.227877   -2.959022    0.225266
H       -5.220860    0.030797    0.186478
H       -4.031666    2.045179   -0.013828
C        0.040732    2.152275   -0.235793
H        0.905648    2.795935   -0.328688
C       -1.299795    2.504589   -0.189744
H       -1.708190    3.505678   -0.238985
O        0.002510   -1.799152    0.023163
N        0.190184    0.798139   -0.147697
Ni       1.502386   -0.539620   -0.131954
C        3.167625    0.346713   -0.251828
C        3.606978   -1.093018   -0.236392
H        3.290459    0.833623   -1.223612
H        2.699942   -1.810774   -0.129418
H        4.218129   -1.372181    0.627628
H        4.069926   -1.444944   -1.162290
C        3.582970    1.227862    0.911458
H        3.405373    0.737235    1.876151
H        4.651636    1.491049    0.866879
H        3.018885    2.167479    0.912646

30
Ni-I-c_174, G=-765.362179 a.u.
C        2.792898    1.344289    0.162985
C        1.481495    0.917577    0.057589
C        1.201689   -0.441242   -0.039651
C        2.209633   -1.436364   -0.041131
C        3.550363   -1.002012    0.067080
C        3.817310    0.358069    0.166356
H        4.369989   -1.716239    0.072122
H        4.847435    0.694392    0.249216
C        0.144847   -2.343565   -0.228028
H       -0.701097   -3.011982   -0.329458
N       -0.050467   -0.983726   -0.150372
O        0.314909    1.698754    0.028941
C        1.490583   -2.670611   -0.164982
H        1.904332   -3.669840   -0.206039
C        0.458842    3.114576    0.108130
H       -0.546916    3.535398    0.066204
H        0.940216    3.398190    1.050840
H        1.052075    3.486719   -0.734747
H        3.053744    2.394424    0.239989
Ni      -1.333647    0.354848   -0.147037
C       -2.966655   -0.552916   -0.258023
C       -3.452763    0.874730   -0.264087
H       -3.055908   -1.054776   -1.224966
H       -2.567448    1.614770   -0.163905
H       -4.076286    1.141544    0.594738
H       -3.924290    1.195479   -1.196924
C       -3.353710   -1.434912    0.912003
H       -3.221517   -0.920930    1.871149
H       -4.406309   -1.752097    0.845544
H       -2.739103   -2.340463    0.934906

30
Ni-I-c_175, G=-765.344343 a.u.
C       -2.776184   -0.709803    0.145679
C       -1.468970   -0.278614   -0.012351
C       -0.988380    1.036724   -0.101099
C       -2.025707    1.995181    0.000513
C       -3.370543    1.601424    0.160401
C       -3.785017    0.272748    0.236856
H       -1.787982    3.052587   -0.045269
H       -4.120212    2.386513    0.230048
H       -4.830365    0.011211    0.362895
C        0.848271    2.565148   -0.387601
H        1.908078    2.554142   -0.649654
H        0.320147    3.126315   -1.175764
H        0.736639    3.138113    0.549697
C       -1.382586   -2.490275    0.031313
H       -0.850810   -3.428278   -0.007161
N        0.353562    1.210604   -0.280430
O       -0.594110   -1.351820   -0.085248
C       -2.688415   -2.159008    0.170435
H       -3.503264   -2.862216    0.279157
Ni       1.296340   -0.399315   -0.201480
C        3.102901    0.087206   -0.133108
C        3.242546   -1.415074   -0.214658
H        3.399240    0.606041   -1.049292
H        2.209890   -1.928141   -0.214828
H        3.729728   -1.867886    0.654638
H        3.693691   -1.781176   -1.140950
C        3.602741    0.770036    1.125233
H        3.267331    0.250517    2.030316
H        4.703443    0.807578    1.151693
H        3.240927    1.801674    1.181230

34
Ni-I-c_176, G=-1071.417239 a.u.
C        2.509726    1.752149   -0.004396
C        1.375896    0.936716    0.018787
C        1.555861   -0.453466   -0.029591
C        2.842042   -1.068095   -0.101510
C        3.964446   -0.221330   -0.122171
C        3.789757    1.163728   -0.073514
H        2.420121    2.835681    0.030572
H        4.969680   -0.633978   -0.175751
H        4.663642    1.810131   -0.089571
C        1.196825   -2.605775   -0.078499
H        0.621470   -3.525010   -0.082215
C       -0.668859    2.411805    1.569987
H       -1.725516    2.691361    1.633898
H       -0.398660    1.854410    2.471051
H       -0.059938    3.320839    1.519248
N        0.552526   -1.389160   -0.015581
C       -0.751130    2.471783   -1.322404
H       -1.801437    2.778385   -1.305906
H       -0.117258    3.363832   -1.276170
H       -0.553320    1.946027   -2.260480
C        2.574724   -2.473649   -0.132508
H        3.294636   -3.280080   -0.187011
P       -0.385223    1.343077    0.091896
Ni      -1.238764   -0.671885    0.110037
C       -3.105840   -0.315842    0.272725
C       -3.105924   -1.824875    0.347372
H       -3.356253    0.158097    1.226713
H       -2.047217   -2.266909    0.209042
H       -3.664733   -2.309499   -0.459820
H       -3.408448   -2.231365    1.316246
C       -3.855303    0.304596   -0.895502
H       -3.515560   -0.098575   -1.857729
H       -4.938922    0.119273   -0.828694
H       -3.719537    1.391663   -0.926476

28
Ni-I-c_177, G=-1087.183102 a.u.
C       -3.862110   -1.050498    0.210200
C       -2.619607   -1.657602    0.179540
C       -1.324335   -1.085459    0.058571
C       -4.232484    0.311659    0.125789
C       -1.089964    0.309332   -0.049524
C       -3.409987    1.411499   -0.011304
C       -2.004434    1.430684   -0.092304
H       -4.698340   -1.740212    0.313322
H       -2.621761   -2.741723    0.257590
H       -5.300632    0.510440    0.172703
H       -3.897795    2.383715   -0.063071
C        0.123395    2.133538   -0.270732
H        1.029534    2.714186   -0.375318
C       -1.185963    2.581057   -0.236558
H       -1.525933    3.605953   -0.306874
N        0.187087    0.774791   -0.154835
S        0.047394   -2.144477    0.035670
Ni       1.599636   -0.461581   -0.140929
C        3.167755    0.631272   -0.216565
C        3.740012   -0.748307   -0.288125
H        3.220646    1.187457   -1.156115
H        2.905193   -1.568137   -0.180217
H        4.400624   -1.015132    0.542681
H        4.193824   -1.015324   -1.245782
C        3.485436    1.468205    1.007940
H        3.376848    0.888589    1.932555
H        4.515914    1.856546    0.981221
H        2.817893    2.333735    1.084885

30
Ni-I-c_178, G=-1088.356862 a.u.
C       -2.970402   -1.179400   -0.189156
C       -1.618981   -0.846244   -0.174884
C       -1.247007    0.496145   -0.063474
C       -2.210088    1.543758    0.044500
C       -3.570452    1.186906    0.046706
C       -3.933690   -0.155056   -0.067565
H       -4.341824    1.949236    0.129122
H       -4.986424   -0.424777   -0.073257
C       -0.110348    2.364365    0.049594
H        0.766285    2.999143    0.062597
N        0.027669    0.996901   -0.055167
C       -1.437374    2.747219    0.119082
H       -1.806829    3.760583    0.207405
H       -3.283239   -2.214326   -0.295852
S       -0.259781   -2.003346   -0.339208
C       -0.152406   -2.701371    1.361495
H        0.728422   -3.348488    1.398195
H       -0.059638   -1.897593    2.094054
H       -1.046796   -3.294273    1.563623
Ni       1.383795   -0.258837   -0.291075
C        2.942215    0.814005   -0.276542
C        3.525814   -0.534279   -0.580910
H        2.934137    1.501904   -1.125170
H        2.704826   -1.363522   -0.562790
H        4.230043   -0.904288    0.170908
H        3.940951   -0.642207   -1.586249
C        3.314844    1.472608    1.036765
H        3.282826    0.762346    1.871611
H        4.331452    1.894798    1.000661
H        2.629600    2.292194    1.275070

34
Ni-I-c_179, G=-805.019989 a.u.
C       -2.830500    0.807095   -0.029658
C       -1.513704    0.347331   -0.058139
C       -1.112538   -0.972153    0.034410
C       -2.138296   -1.911465    0.158664
C       -3.482615   -1.491878    0.191941
C       -3.849031   -0.149109    0.099451
H       -1.915193   -2.970804    0.230694
H       -4.255934   -2.246460    0.293450
H       -4.893841    0.141789    0.129618
C        0.633375   -1.882823   -1.373198
H        1.707453   -2.051059   -1.454739
H        0.107253   -2.839379   -1.469417
H        0.305643   -1.213970   -2.171079
C       -1.417925    2.556446   -0.228474
H       -0.867823    3.478743   -0.329315
N        0.329900   -1.256378   -0.044214
C        0.752161   -2.177272    1.055276
H        0.237925   -3.140766    0.974264
H        1.826708   -2.346643    0.981231
H        0.517666   -1.721925    2.018767
O       -0.629881    1.396276   -0.181045
C       -2.730104    2.249847   -0.144228
H       -3.542712    2.962833   -0.161552
Ni       1.244022    0.515828    0.082401
C        3.061956    0.145727    0.453691
C        3.070772    1.647179    0.432371
H        3.123666   -0.281518    1.459019
H        2.018135    2.076425    0.204162
H        3.674072    2.080519   -0.369836
H        3.294793    2.115068    1.394443
C        3.908641   -0.588134   -0.562204
H        3.747377   -0.224223   -1.583340
H        4.976049   -0.454809   -0.332906
H        3.722737   -1.667303   -0.542252

28
Ni-I-c_180, G=-784.423726 a.u.
C       -3.624622   -1.441696    0.201687
C       -2.332960   -1.909276    0.166342
C       -1.108114   -1.167447    0.049478
C       -4.159005   -0.116381    0.135753
C       -1.129636    0.259935   -0.043522
C       -3.501673    1.081626    0.017058
C       -2.091962    1.259914   -0.066681
H       -4.382103   -2.216378    0.295455
H       -2.180163   -2.983132    0.232160
H       -5.242945   -0.061495    0.187269
H       -4.103745    1.985462   -0.016995
C       -0.050354    2.203760   -0.238635
H        0.853632    2.784938   -0.328375
C       -1.367095    2.504355   -0.193595
H       -1.797283    3.494971   -0.244958
O        0.020727   -1.751065    0.024814
O        0.125445    0.834785   -0.146763
Ni       1.561544   -0.550404   -0.133232
C        3.230215    0.359465   -0.246080
C        3.654199   -1.065099   -0.270068
H        3.299414    0.876393   -1.207658
H        2.723979   -1.783145   -0.166695
H        4.253571   -1.384981    0.586745
H        4.082680   -1.409841   -1.213795
C        3.575247    1.214208    0.952829
H        3.410917    0.685548    1.898947
H        4.633690    1.511966    0.924920
H        2.990325    2.141043    0.971673

26
Ni-I-c_181, G=-745.943399 a.u.
C       -0.452230    2.219561   -0.252906
C       -1.797282    2.363908   -0.178660
C       -2.381788    1.040032   -0.033109
C       -1.298438    0.178480   -0.031964
C       -3.656102    0.451410    0.094828
C       -1.267587   -1.213786    0.076593
C       -2.557439   -1.769720    0.203020
C       -3.700039   -0.941254    0.209349
H       -4.564249    1.045087    0.104223
H        0.370755    2.907175   -0.364402
H       -2.320489    3.309873   -0.223967
H       -4.671151   -1.420634    0.309094
O       -0.099608    0.873706   -0.164556
O       -0.098722   -1.823921    0.049397
H       -2.661347   -2.846876    0.294854
Ni       1.298107   -0.519519   -0.134612
C        2.962275    0.406502   -0.269399
C        3.400640   -1.020629   -0.243896
H        3.062701    0.892914   -1.244114
H        2.482321   -1.745237   -0.129775
H        4.002201   -1.304645    0.624926
H        3.851546   -1.388243   -1.169114
C        3.320922    1.298890    0.901818
H        3.132526    0.802996    1.862066
H        4.382606    1.590218    0.886075
H        2.734644    2.225268    0.886512

26
Ni-I-c_182, G=-1130.696829 a.u.
C        1.097903    2.420522    0.116095
C        2.436984    2.275151    0.179846
C        2.724211    0.854029    0.115890
C        1.476346    0.237185    0.014550
C        3.864168    0.034946    0.130628
C        1.304555   -1.128781   -0.071675
C        2.423703   -1.947996   -0.058176
C        3.694828   -1.346744    0.043641
H        4.858088    0.462840    0.207521
H        0.431604    3.268414    0.127931
H        3.151907    3.082041    0.263239
H        4.566988   -1.992182    0.053653
O        0.461225    1.167839    0.012177
H        2.324508   -3.025874   -0.124475
Cl      -0.367172   -1.721929   -0.193846
Ni      -1.420169    0.320686   -0.144217
C       -3.237126   -0.228213   -0.264481
C       -3.378308    1.253338   -0.277642
H       -3.373973   -0.716779   -1.232945
H       -2.330801    1.773719   -0.178458
H       -3.905894    1.669349    0.584913
H       -3.740562    1.674765   -1.218204
C       -3.739641   -1.017566    0.918958
H       -3.474043   -0.551924    1.874854
H       -4.837408   -1.084816    0.882556
H       -3.359293   -2.043904    0.909640

26
Ni-I-c_183, G=-770.325044 a.u.
C        1.233119    2.374816    0.162729
C        2.550968    2.086267    0.216743
C        2.690613    0.643591    0.114543
C        1.384115    0.176722    0.003599
C        3.723582   -0.310361    0.100208
C        1.061733   -1.153552   -0.117887
C        2.052687   -2.110101   -0.135376
C        3.388219   -1.659479   -0.023439
H        4.762898   -0.011190    0.182765
H        0.660025    3.287636    0.199246
H        3.344820    2.813429    0.317930
H        4.178624   -2.402526   -0.035737
O        0.466562    1.199288    0.029001
H        1.815063   -3.163578   -0.231420
F       -0.306059   -1.430376   -0.218926
Ni      -1.406068    0.293291   -0.153398
C       -3.146375   -0.434230   -0.286315
C       -3.447171    1.017656   -0.231791
H       -3.226317   -0.895594   -1.275002
H       -2.446305    1.640048   -0.140229
H       -3.984988    1.347311    0.660996
H       -3.869950    1.441536   -1.145690
C       -3.496377   -1.338196    0.866884
H       -3.332927   -0.858943    1.838682
H       -4.558767   -1.620643    0.815079
H       -2.920896   -2.269346    0.827470

30
Ni-I-c_184, G=-785.596622 a.u.
C       -1.300167   -2.507802    0.027310
C       -2.614655   -2.221015    0.142269
C       -2.750228   -0.775265    0.130373
C       -1.450349   -0.299742    0.003657
C       -3.785746    0.173091    0.205107
C       -1.088012    1.033215   -0.054524
C       -2.109420    1.971874    0.018350
C       -3.443310    1.521675    0.147046
H       -4.822335   -0.130155    0.303981
H       -0.731238   -3.423250   -0.009956
H       -3.408243   -2.950555    0.226196
H       -4.227358    2.269827    0.202683
O       -0.538283   -1.329846   -0.062570
O        0.284974    1.260519   -0.178208
H       -1.905793    3.035471   -0.019826
C        0.712350    2.620488   -0.438056
H        0.208681    2.991665   -1.333978
H        0.480237    3.246034    0.427267
H        1.786542    2.579615   -0.597972
Ni       1.330204   -0.418711   -0.169101
C        3.144837    0.121199   -0.159346
C        3.278708   -1.358236   -0.279301
H        3.358862    0.677290   -1.076616
H        2.226079   -1.874712   -0.240813
H        3.778536   -1.843140    0.563777
H        3.664941   -1.713177   -1.237315
C        3.600012    0.799155    1.111823
H        3.301960    0.243174    2.007693
H        4.697071    0.879982    1.125466
H        3.208707    1.818625    1.192206

32
Ni-I-c_185, G=-1090.411906 a.u.
C        3.927232    0.749544    0.022141
C        2.713438    1.388566    0.050790
C        1.376147    0.860338    0.087517
C        4.257850   -0.644920    0.020137
C        1.162744   -0.551883   -0.000606
C        3.412612   -1.716684   -0.005681
C        1.983546   -1.672676   -0.039638
H        4.789451    1.412108    0.008547
H        2.769731    2.473125    0.059717
H        5.321500   -0.866871    0.030003
H        3.854553   -2.709288   -0.019486
C       -0.152083   -2.369582   -0.181968
H       -1.118803   -2.836383   -0.267589
C        1.116181   -2.821806   -0.149273
H        1.429351   -3.855053   -0.205427
O       -0.161143   -0.984086   -0.090226
P       -0.056974    1.832276    0.271069
C        0.369777    3.613984    0.021275
H       -0.561602    4.183423    0.087751
H        1.041238    3.979625    0.803991
H        0.815818    3.795396   -0.961647
Ni      -1.692119    0.312943   -0.147182
C       -3.252589   -0.823161   -0.287490
C       -3.809568    0.525932   -0.504807
H       -3.166647   -1.442421   -1.183973
H       -2.970153    1.364547   -0.358030
H       -4.531564    0.858917    0.246129
H       -4.147790    0.738554   -1.520888
C       -3.591628   -1.565486    0.984916
H       -3.566588   -0.909149    1.862381
H       -4.605335   -1.988871    0.922479
H       -2.912049   -2.404512    1.169034

34
Ni-I-c_186, G=-1091.654007 a.u.
C        2.130892   -1.834370   -0.055659
C        1.258269   -0.745119   -0.042046
C        1.615899    0.591491    0.067300
C        2.993582    0.828356    0.182694
C        3.912365   -0.235961    0.181505
C        3.502615   -1.565185    0.062187
H        3.364186    1.845413    0.272642
H        4.970906   -0.014095    0.273074
H        4.231704   -2.369146    0.058917
C        0.600053    2.948935   -1.348076
H       -0.183436    3.712032   -1.396364
H        1.564239    3.443306   -1.193352
H        0.621859    2.412536   -2.300787
C        0.018259   -2.590634   -0.271440
H       -0.929251   -3.089491   -0.389417
C        0.379123    2.800402    1.548077
H        1.351747    3.300540    1.591941
H       -0.408237    3.560966    1.555049
H        0.261300    2.170009    2.433849
O       -0.055167   -1.191126   -0.167815
C        1.297566   -3.010910   -0.206321
H        1.622442   -4.040637   -0.263414
P        0.224501    1.774782    0.023318
Ni      -1.471716    0.198809   -0.163101
C       -3.072900   -0.887631   -0.237792
C       -3.604531    0.478656   -0.379066
H       -3.047752   -1.479812   -1.155711
H       -2.725601    1.289577   -0.263321
H       -4.265425    0.810935    0.426377
H       -3.998845    0.735161   -1.364398
C       -3.342433   -1.664622    1.030016
H       -3.275054   -1.032235    1.922846
H       -4.356067   -2.091551    1.009266
H       -2.649395   -2.503341    1.154093

28
Ni-I-c_187, G=-1107.391769 a.u.
C       -3.856538   -1.105097    0.211582
C       -2.607523   -1.686730    0.182846
C       -1.309985   -1.095305    0.059230
C       -4.255883    0.258637    0.123794
C       -1.166163    0.311685   -0.048027
C       -3.465569    1.372466   -0.012397
C       -2.047776    1.397824   -0.091049
H       -4.679279   -1.808365    0.315618
H       -2.586256   -2.770084    0.263894
H       -5.327603    0.431852    0.169604
H       -3.961607    2.337788   -0.065715
C        0.052561    2.180882   -0.271946
H        0.997309    2.690099   -0.370076
C       -1.235106    2.580472   -0.236662
H       -1.592719    3.598320   -0.307351
O        0.127197    0.804137   -0.154523
S        0.063954   -2.113650    0.038831
Ni       1.647846   -0.473024   -0.140628
C        3.219789    0.643203   -0.209570
C        3.782761   -0.718147   -0.326857
H        3.212575    1.223911   -1.135980
H        2.928851   -1.543586   -0.222990
H        4.437290   -1.025187    0.493637
H        4.203086   -0.972961   -1.301860
C        3.475914    1.441750    1.048616
H        3.385372    0.827066    1.951567
H        4.493244    1.860053    1.039063
H        2.790324    2.291247    1.145727

26
Ni-I-c_188, G=-1068.942931 a.u.
C        1.151728    2.399667    0.112045
C        2.492252    2.231046    0.171001
C        2.748383    0.805184    0.108546
C        1.492044    0.207195    0.013450
C        3.873254   -0.036843    0.120305
C        1.212271   -1.151204   -0.072773
C        2.356244   -1.964883   -0.058729
C        3.647081   -1.410943    0.035748
H        4.879746    0.363245    0.191798
H        0.507759    3.265179    0.125373
H        3.221949    3.025507    0.249875
H        4.498244   -2.086828    0.042455
O        0.498238    1.175984    0.014237
H        2.237586   -3.042490   -0.122049
S       -0.467594   -1.695123   -0.182728
Ni      -1.376786    0.300389   -0.133873
C       -3.179964   -0.207546   -0.277535
C       -3.358073    1.294005   -0.246417
H       -3.359157   -0.649822   -1.260741
H       -2.349329    1.833802   -0.123782
H       -3.928457    1.652973    0.616044
H       -3.752106    1.722337   -1.172353
C       -3.782420   -1.014602    0.855070
H       -3.534718   -0.589212    1.834586
H       -4.880443   -1.053582    0.775760
H       -3.412274   -2.044371    0.836960

30
Ni-I-c_189, G=-1108.595067 a.u.
C        1.240621    2.474598    0.475900
C        2.576025    2.297844    0.400432
C        2.808087    0.897043    0.104217
C        1.539846    0.319218    0.027511
C        3.917344    0.064470   -0.112227
C        1.286922   -1.014658   -0.248449
C        2.399771   -1.828138   -0.476647
C        3.695047   -1.283262   -0.398848
H        4.927799    0.457532   -0.066403
H        0.606271    3.324587    0.672172
H        3.320381    3.070061    0.537199
H        4.544123   -1.935201   -0.576935
O        0.560512    1.265617    0.251206
H        2.266835   -2.878196   -0.717816
S       -0.424959   -1.549871   -0.328923
C       -0.639010   -2.331575    1.328366
H       -1.695751   -2.587217    1.427848
H       -0.039035   -3.243149    1.355392
H       -0.335581   -1.648014    2.122163
Ni      -1.337334    0.491990   -0.134146
C       -3.141389    0.122866   -0.572379
C       -3.201951    1.609068   -0.379851
H       -3.165551   -0.199169   -1.616787
H       -2.166405    2.043419   -0.087206
H       -3.829804    1.926125    0.457138
H       -3.431641    2.174652   -1.286374
C       -3.938744   -0.764013    0.355913
H       -3.790787   -0.506888    1.411194
H       -5.013203   -0.661140    0.144208
H       -3.692469   -1.820885    0.209790

32
Ni-I-c_190, G=-800.054627 a.u.
C       -0.730805    2.812409    0.084047
C        0.558042    3.213992   -0.026342
C        0.589758    0.954176   -0.090560
H        0.984345    4.205351   -0.041159
N        1.345820    2.069339   -0.136894
N       -0.699063    1.422486    0.041006
C        2.801174    2.118676   -0.283987
H        3.060976    2.898679   -1.003116
H        3.271538    2.339476    0.678123
H        3.148826    1.157548   -0.653874
H       -1.637620    3.387203    0.178109
C       -1.766592    0.500061    0.062008
C       -3.099723    0.867587    0.211081
N       -1.364137   -0.777879   -0.081186
C       -4.059126   -0.144514    0.206899
H       -3.387035    1.905588    0.329065
C       -2.301391   -1.743805   -0.082387
C       -3.658201   -1.472337    0.057129
H       -5.108865    0.106732    0.320491
H       -1.940480   -2.759852   -0.200830
H       -4.377249   -2.283504    0.048233
Ni       0.643879   -0.927636   -0.178442
C        2.473836   -1.420813   -0.156673
C        1.825985   -2.757483   -0.403247
H        3.032161   -1.047846   -1.018618
H        0.670448   -2.683476   -0.355419
H        2.027691   -3.503676    0.370913
H        2.000765   -3.171658   -1.398592
C        3.205356   -1.251074    1.163670
H        2.594094   -1.572966    2.014828
H        4.126740   -1.851485    1.178380
H        3.496827   -0.211170    1.339543

34
Ni-I-c_191, G=-876.265348 a.u.
C       -1.430756    2.118266    0.017702
C       -0.395701    3.015672   -0.072234
C        0.556856    0.946954   -0.115539
H       -0.397410    4.094348   -0.087653
N        0.784106    2.281485   -0.156305
N       -0.803418    0.870205   -0.015063
C        2.102121    2.908776   -0.269014
H        2.052736    3.720430   -0.998141
H        2.414305    3.307443    0.700160
H        2.815371    2.160914   -0.608368
C       -1.480616   -0.333578    0.013147
C       -2.880521   -0.316725    0.109752
N       -0.700234   -1.421764   -0.064576
C       -3.496389   -1.581753    0.134677
C       -1.321580   -2.613787   -0.039754
C       -2.711819   -2.729099    0.061032
H       -4.577418   -1.656189    0.209150
H       -0.687850   -3.491762   -0.104038
H       -3.164729   -3.714074    0.077507
C       -3.554935    0.967933    0.166944
H       -4.637410    0.976523    0.244201
C       -2.862749    2.139729    0.119200
H       -3.373466    3.095468    0.155484
Ni       1.269633   -0.814283   -0.162831
C        3.150697   -0.611984   -0.158832
C        3.031787   -2.097176   -0.370965
H        3.515774   -0.073434   -1.036547
H        1.928535   -2.446947   -0.303851
H        3.498825   -2.700485    0.413065
H        3.336319   -2.441988   -1.361506
C        3.777867   -0.152826    1.145285
H        3.337295   -0.658238    2.012500
H        4.856289   -0.368956    1.154610
H        3.664365    0.924992    1.295903

30
Ni-I-c_192, G=-761.527295 a.u.
C       -1.336257    2.612706    0.101477
C       -2.002246    0.160343    0.083807
C       -3.374836    0.049188    0.227189
C       -0.117233    3.211653   -0.014807
C        0.223096    0.976907   -0.080499
H        0.157748    4.254877   -0.029405
N        0.823470    2.197963   -0.131461
N       -1.106576    1.253442    0.056619
C        2.253010    2.428793   -0.271520
H        2.422492    3.263943   -0.957004
H        2.709123    2.661906    0.696595
H        2.710617    1.529506   -0.679231
C       -2.397884   -1.976869   -0.010702
H       -2.179994   -3.033500   -0.104143
C       -3.626528   -1.349884    0.163905
H       -4.592971   -1.832586    0.235973
H       -2.325268    3.031124    0.199189
H       -4.097178    0.844633    0.358292
N       -1.391822   -1.046732   -0.061854
Ni       0.548072   -0.885068   -0.172634
C        2.434669   -1.136764   -0.194489
C        1.950887   -2.552239   -0.407743
H        2.946821   -0.730404   -1.072071
H        0.798691   -2.629629   -0.335049
H        2.268820   -3.258598    0.366419
H        2.159191   -2.959595   -1.400465
C        3.194694   -0.882018    1.099483
H        2.638785   -1.248275    1.971329
H        4.176858   -1.381673    1.105056
H        3.376523    0.186566    1.258513

32
Ni-I-c_193, G=-837.731895 a.u.
C       -1.887115    1.710290    0.029211
C       -1.453459   -0.665260    0.030770
C       -2.802050   -0.999024    0.117163
C       -3.724431    0.095118    0.167928
C       -3.288519    1.408252    0.124844
C       -1.028766    2.797865   -0.063835
C        0.295492    0.935442   -0.108359
H       -4.793329   -0.092458    0.237060
H       -3.999236    2.226556    0.158826
H       -1.225064    3.857933   -0.082643
N        0.270117    2.296698   -0.149850
N       -1.019733    0.624616   -0.003142
C        1.449395    3.142630   -0.254390
H        1.282310    3.918115   -1.007489
H        1.672580    3.619041    0.706200
H        2.293204    2.523758   -0.556912
C       -1.418859   -2.793519    0.013707
H       -0.996589   -3.789998   -0.020553
C       -2.759069   -2.439115    0.107025
H       -3.595989   -3.123398    0.159678
N       -0.585943   -1.676470   -0.036153
Ni       1.239037   -0.748314   -0.156008
C        3.075064   -0.296520   -0.193008
C        3.160305   -1.794667   -0.361728
H        3.366388    0.256221   -1.090749
H        2.120646   -2.291117   -0.279414
H        3.717599   -2.303529    0.431687
H        3.512044   -2.122275   -1.343460
C        3.678708    0.277115    1.079024
H        3.316609   -0.248944    1.970602
H        4.777874    0.201538    1.077383
H        3.426668    1.335796    1.201920

29
Ni-I-c_194, G=-744.332395 a.u.
C       -0.773604    1.489655   -0.015444
C       -0.931597    2.883898   -0.005230
C        0.359323    3.428142   -0.109612
C        1.249698    2.346871   -0.178985
N        0.569809    1.179897   -0.119454
H       -1.864468    3.429278    0.065973
H        0.624829    4.477263   -0.134849
H        2.327634    2.362030   -0.271749
C       -1.682125    0.384241    0.040432
C       -3.084733    0.486502    0.155006
N       -1.086869   -0.849209   -0.029337
C       -3.855804   -0.661651    0.196244
H       -3.540182    1.469571    0.209948
C       -1.852532   -1.953535    0.012879
C       -3.234803   -1.918393    0.124043
H       -4.936552   -0.588420    0.284387
H       -1.322883   -2.900739   -0.046370
H       -3.805795   -2.839867    0.153008
Ni       0.898867   -0.655113   -0.160645
C        2.787853   -0.755873   -0.247551
C        2.418139   -2.208301   -0.337185
H        3.163780   -0.336384   -1.184292
H        1.263056   -2.351820   -0.239138
H        2.787057   -2.826456    0.487470
H        2.628582   -2.684260   -1.298664
C        3.567462   -0.298183    0.971092
H        3.148092   -0.707768    1.898190
H        4.623594   -0.607460    0.921595
H        3.550759    0.793136    1.059957

29
Ni-I-c_195, G=-764.571685 a.u.
C       -1.420022   -2.754265    0.023061
C       -2.756506   -2.609860    0.208269
C       -3.025436   -1.203958    0.247724
C       -1.832117   -0.561081    0.083831
O       -0.829889   -1.509544   -0.057544
H       -0.755210   -3.598066   -0.073258
H       -3.476965   -3.409356    0.306207
H       -3.992315   -0.740515    0.384078
C       -1.377684    0.813051    0.015352
C       -2.263537    1.895891    0.071333
N       -0.033683    1.002671   -0.119768
C       -1.764412    3.188946   -0.022226
H       -3.327008    1.715122    0.180996
C        0.436574    2.262237   -0.221788
C       -0.388668    3.377623   -0.177295
H       -2.438662    4.038524    0.018911
H        1.507041    2.364097   -0.342827
H        0.041857    4.368843   -0.263739
Ni       1.018070   -0.604425   -0.180452
C        2.821520   -0.047591   -0.202101
C        2.973069   -1.526318   -0.387396
H        3.021174    0.542441   -1.100802
H        1.941519   -2.063389   -0.313459
H        3.530334   -2.028264    0.408466
H        3.325690   -1.833361   -1.374397
C        3.346580    0.569123    1.076670
H        3.083319   -0.023948    1.959500
H        4.443536    0.640837    1.042847
H        2.968454    1.585813    1.226257

31
Ni-I-c_196, G=-840.759442 a.u.
C       -3.744294   -0.600846    0.146754
C       -2.508018   -1.266903    0.104883
C       -1.247978   -0.654214    0.014281
C       -3.986636    0.773802    0.104223
C       -0.849906    0.668586   -0.055610
C       -3.095027    1.856196    0.009502
C       -1.699996    1.846577   -0.064240
H       -4.623036   -1.236959    0.219575
H       -5.035853    1.052514    0.149616
H       -3.559523    2.839934   -0.009241
O       -0.258855   -1.605070   -0.007607
N        0.454230    1.014880   -0.138698
C        0.482496    2.389357   -0.206936
H        1.427336    2.909599   -0.286042
C       -0.893030   -2.844273    0.071359
C       -2.231111   -2.690567    0.140482
H       -2.960713   -3.485439    0.208805
H       -0.235838   -3.699855    0.064490
C       -0.788096    2.934037   -0.163743
H       -1.039692    3.984838   -0.200260
Ni       1.656286   -0.444549   -0.152908
C        3.377763    0.301337   -0.229364
C        3.699905   -1.164255   -0.284775
H        3.493771    0.827213   -1.180479
H        2.736133   -1.808551   -0.205382
H        4.283338   -1.528605    0.565093
H        4.125707   -1.502962   -1.232111
C        3.824297    1.099294    0.974242
H        3.635303    0.571871    1.915477
H        4.904299    1.300621    0.917704
H        3.321777    2.070789    1.019568

27
Ni-I-c_197, G=-726.057379 a.u.
C       -1.990254   -2.224416    0.063880
C       -3.270401   -1.804932    0.210047
C       -3.258125   -0.369186    0.219261
C       -1.957212    0.030647    0.075828
O       -1.160891   -1.114949   -0.022999
H       -1.501356   -3.183088    0.002697
H       -4.138638   -2.443020    0.303222
H       -4.110865    0.285805    0.322199
C       -1.201493    1.244904   -0.002285
C       -1.565188    2.593171    0.005096
N        0.174455    1.137031   -0.126553
C       -0.367164    3.328064   -0.121938
H       -2.570599    2.985779    0.088871
C        0.671563    2.401559   -0.201646
H       -0.266972    4.405380   -0.156228
H        1.732994    2.575700   -0.315696
Ni       0.838194   -0.596846   -0.169935
C        2.698216   -0.383992   -0.241449
C        2.592113   -1.884591   -0.336622
H        2.993815    0.100422   -1.175521
H        1.488727   -2.230005   -0.250555
H        3.063449   -2.423791    0.490806
H        2.898284   -2.307344   -1.297046
C        3.373048    0.204942    0.981615
H        3.043426   -0.286394    1.904545
H        4.468116    0.104250    0.923635
H        3.145489    1.271365    1.076395

33
Ni-I-s_001, G=-817.216892 a.u.
C       -3.587752    0.604801    0.202044
C       -2.728618    1.659441    0.250077
C       -1.506364   -0.264156   -0.054045
N       -2.829445   -0.545620    0.018578
H       -4.663878    0.582468    0.280785
H       -2.903491    2.715478    0.378462
C        0.093884    3.030072    0.077551
C        1.448242    3.049845   -0.050145
H       -0.625233    3.827480    0.172646
H        2.130767    3.885119   -0.079837
N       -0.233489    1.688135    0.061457
N       -1.478573    1.090194    0.087951
N        1.883230    1.734348   -0.149120
C        0.846624    0.863027   -0.079272
C       -3.404210   -1.888054   -0.077031
H       -3.906180   -2.148185    0.858583
H       -4.120557   -1.928067   -0.901475
H       -2.598238   -2.596373   -0.265101
C        3.293480    1.371254   -0.300500
H        3.801060    1.407801    0.667176
H        3.353756    0.366584   -0.711443
H        3.769660    2.073098   -0.988390
Ni       0.343701   -0.974003   -0.173476
C        1.014007   -3.033435   -0.415804
C        2.000436   -1.936880   -0.166614
H        1.054355   -3.470845   -1.415706
H        0.994893   -3.811990    0.352615
H       -0.089128   -2.639922   -0.358861
H        2.633872   -1.718249   -1.029077
C        2.747534   -1.970068    1.155474
H        2.068684   -2.114343    2.004408
H        3.473750   -2.795967    1.176149
H        3.306636   -1.046475    1.333922

35
Ni-I-s_002, G=-893.419593 a.u.
C       -3.079204   -1.533434    0.114902
C       -2.830815   -0.177744    0.122488
C       -0.801858   -1.310434   -0.036721
N       -1.851785   -2.183360    0.019090
H       -4.010850   -2.075421    0.165970
C       -1.396299    2.262728    0.020676
C       -0.335382    3.136632   -0.081438
H       -0.315691    4.215058   -0.106887
N       -0.766563    1.031939    0.000777
N       -1.450171   -0.132841    0.034604
N        0.829890    2.379661   -0.161658
C        0.576806    1.037781   -0.108338
C       -1.712979   -3.640142   -0.017481
H       -2.096943   -4.076568    0.908296
H       -2.262600   -4.046482   -0.870408
H       -0.655226   -3.880237   -0.120178
C        2.163379    2.973724   -0.273725
H        2.505265    3.327442    0.702908
H        2.848634    2.217484   -0.651885
H        2.127255    3.811501   -0.973312
C       -2.838450    2.263005    0.120163
H       -3.360389    3.212196    0.150130
C       -3.529570    1.086452    0.172563
H       -4.610781    1.084565    0.245812
Ni       1.187002   -0.801396   -0.153715
C        2.917311   -2.112322   -0.382776
C        3.088484   -0.639922   -0.177645
H        3.191724   -2.472743   -1.376562
H        3.367128   -2.733156    0.397757
H        1.793928   -2.426807   -0.299849
H        3.448786   -0.108873   -1.061498
C        3.733265   -0.189310    1.120264
H        3.282802   -0.678186    1.992168
H        4.806073   -0.432495    1.128966
H        3.647112    0.891936    1.265300

17
Ni-I-s_003, G=-1285.268587 a.u.
C       -2.311943    1.192243   -0.014526
H       -2.971769    2.050943   -0.046833
C       -2.730910   -0.053078    0.162217
H       -3.775729   -0.310540    0.290241
Cl      -1.663511   -1.440275    0.213204
Cl      -0.618287    1.622813   -0.221459
Ni       0.451328   -0.378186   -0.108496
C        2.414085   -1.289467   -0.276196
C        2.262653    0.187141   -0.339764
H        2.737911   -1.759296   -1.207920
H        2.979962   -1.652539    0.585963
H        1.378516   -1.816822   -0.104439
H        2.336964    0.623028   -1.339596
C        2.797412    1.049491    0.773682
H        2.587951    0.632686    1.765058
H        3.891058    1.132094    0.679058
H        2.400730    2.068522    0.724223

23
Ni-I-s_004, G=-1438.887371 a.u.
C       -2.668992    1.592103   -0.115494
C       -1.591747    0.712038   -0.072828
C       -1.792480   -0.658747    0.074198
C       -3.082604   -1.172231    0.182250
C       -4.166796   -0.294804    0.140561
C       -3.961869    1.078006   -0.007421
H       -2.498264    2.657166   -0.231028
H       -3.231943   -2.240570    0.296362
H       -5.173047   -0.691924    0.224109
H       -4.806743    1.757939   -0.040009
Cl      -0.431362   -1.793917    0.129250
Cl       0.046386    1.398697   -0.210803
Ni       1.442156   -0.373361   -0.117448
C        3.539214   -0.911260   -0.255007
C        3.123696    0.515017   -0.294704
H        3.961229   -1.294382   -1.187041
H        4.145368   -1.185148    0.612678
H        2.613165   -1.620718   -0.116117
H        3.141031    0.979610   -1.284051
C        3.476243    1.434318    0.846497
H        3.325984    0.963924    1.824577
H        4.538241    1.715336    0.778513
H        2.901213    2.364987    0.808633

17
Ni-I-s_005, G=-564.526405 a.u.
C       -2.329003    1.027468   -0.120443
H       -2.920959    1.919201   -0.263906
C       -2.716502   -0.193855    0.200734
H       -3.720693   -0.547495    0.387212
F       -1.750458   -1.162778    0.321605
F       -0.969279    1.237895   -0.311184
Ni       0.210690   -0.368349   -0.075306
C        2.219308   -1.164655   -0.116898
C        1.957469    0.272745   -0.392116
H        2.599621   -1.736711   -0.966732
H        2.781380   -1.364420    0.799030
H        1.212690   -1.736422    0.098020
H        2.000152    0.567399   -1.444955
C        2.382992    1.336673    0.583247
H        2.254169    1.027347    1.626193
H        3.449669    1.567439    0.438596
H        1.836691    2.271107    0.414182

23
Ni-I-s_006, G=-718.152858 a.u.
C       -2.442131    1.535240   -0.201387
C       -1.406173    0.628903   -0.116183
C       -1.618377   -0.720414    0.101111
C       -2.891572   -1.234862    0.245883
C       -3.960475   -0.333779    0.163705
C       -3.740089    1.029041   -0.056393
H       -2.244139    2.587651   -0.373349
H       -3.038284   -2.296101    0.415525
H       -4.973271   -0.706489    0.273210
H       -4.581404    1.710983   -0.117358
F       -0.075733    1.041015   -0.248366
F       -0.495324   -1.527696    0.164860
Ni       1.290822   -0.403602   -0.113164
C        3.392553   -0.904602   -0.162702
C        2.932771    0.500102   -0.326682
H        3.863980   -1.344002   -1.045108
H        3.963671   -1.100184    0.748531
H        2.474203   -1.627676   -0.021623
H        2.954577    0.886469   -1.349983
C        3.191741    1.526367    0.744082
H        3.089002    1.114274    1.753916
H        4.217567    1.914038    0.649886
H        2.521121    2.386045    0.637897

25
Ni-I-s_007, G=-554.187234 a.u.
N       -0.251370    1.515756   -0.087300
C       -1.512567    1.734067    0.038758
H       -1.929134    2.742039    0.050593
C       -2.391051    0.559671    0.162844
H       -3.467345    0.686476    0.294007
N       -1.823480   -0.588808    0.105107
C        0.669003    2.640161   -0.228849
H        1.375901    2.624851    0.605120
H        1.235701    2.517697   -1.156226
H        0.139696    3.598081   -0.242908
C       -2.613416   -1.808745    0.221035
H       -2.467926   -2.409185   -0.683193
H       -2.239990   -2.389608    1.071098
H       -3.680343   -1.603136    0.357524
Ni       0.167029   -0.365564   -0.121850
C        1.686230   -1.886735   -0.435226
C        2.061236   -0.446815   -0.312081
H        1.820009   -2.318245   -1.429597
H        2.103276   -2.535160    0.340410
H        0.537480   -2.040549   -0.256628
H        2.362611    0.025019   -1.250722
C        2.884854   -0.024742    0.886525
H        2.488464   -0.427002    1.826120
H        3.917601   -0.389363    0.786611
H        2.945415    1.064067    0.976917

31
Ni-I-s_008, G=-782.843418 a.u.
C        1.484791    1.988390   -0.190365
C        1.160240    3.341794   -0.159954
C       -0.179001    3.704006   -0.038076
C       -1.146047    2.703244    0.040833
C       -0.756324    1.363740    0.001448
N        0.556840    1.020218   -0.105815
H       -0.471735    4.748758   -0.009330
H        2.511902    1.661570   -0.285076
H        1.946305    4.085262   -0.231607
H       -2.192859    2.968448    0.126316
C       -1.702324    0.225790    0.052152
C       -3.084382    0.360617    0.195875
N       -1.123466   -0.996378   -0.060378
C       -3.882520   -0.782553    0.219905
H       -3.539763    1.339078    0.290567
C       -1.896797   -2.093882   -0.037947
C       -3.281408   -2.033705    0.099446
H       -4.958485   -0.693004    0.331310
H       -1.386120   -3.046326   -0.133562
H       -3.864827   -2.947670    0.111497
Ni       0.854148   -0.871797   -0.170355
C        2.307663   -2.468490   -0.404137
C        2.748899   -1.056664   -0.204680
H        2.494365   -2.879960   -1.398401
H        2.621893   -3.164286    0.379016
H        1.139819   -2.553671   -0.318542
H        3.170295   -0.587684   -1.098071
C        3.481182   -0.718072    1.078871
H        2.999754   -1.165209    1.956329
H        4.515460   -1.090233    1.047219
H        3.540405    0.363074    1.245403

33
Ni-I-s_009, G=-859.063461 a.u.
C        0.040670    3.429213   -0.179100
C       -1.319897    3.213599   -0.072943
C       -1.809801    1.889215   -0.001016
C       -0.858060    0.845736   -0.038107
C        0.916954    2.329683   -0.203982
C       -3.202769    1.552715    0.101812
C       -1.288522   -0.520309    0.010585
C       -2.664353   -0.825814    0.108581
C       -3.612495    0.252101    0.156143
C       -3.017055   -2.194924    0.149481
H       -4.062401   -2.480483    0.225601
C       -2.024637   -3.154671    0.089988
C       -0.679913   -2.752423   -0.011071
H       -3.928937    2.359397    0.134038
H        0.448587    4.431959   -0.242589
H       -2.014895    4.048068   -0.048060
H        1.987009    2.474433   -0.285476
H       -4.668631    0.011640    0.233033
H       -2.262724   -4.212300    0.117999
H        0.115206   -3.489411   -0.062051
N       -0.315066   -1.471480   -0.050070
N        0.486520    1.070145   -0.128585
Ni       1.475705   -0.580135   -0.157429
C        3.431587   -1.500140   -0.362117
C        3.294256   -0.022490   -0.201551
H        3.766848   -1.833255   -1.346694
H        3.987319   -1.999600    0.436556
H        2.386817   -2.027465   -0.266965
H        3.499769    0.550308   -1.109886
C        3.836487    0.607275    1.066027
H        3.561380    0.034704    1.959367
H        4.934491    0.659953    1.035532
H        3.475551    1.632574    1.201802

31
Ni-I-s_010, G=-707.769121 a.u.
C        2.907949    1.147708    0.199847
C        1.535369    0.701915    0.041916
C        3.914328    0.240140    0.226417
C        1.277865   -0.773907   -0.079103
C        2.407768   -1.678643   -0.043726
C        3.662305   -1.183871    0.105992
H        4.940641    0.574288    0.343041
H        4.508987   -1.862556    0.143468
N        0.024583   -1.121680   -0.208171
N        0.466013    1.440737   -0.023190
H        3.125491    2.203665    0.296390
H        2.243816   -2.746454   -0.116500
C        0.487196    2.894196    0.060738
H        0.000585    3.299173   -0.833620
H       -0.108964    3.201396    0.927964
H        1.484207    3.329426    0.146950
C       -0.335181   -2.530179   -0.385323
H       -0.259416   -3.063410    0.570363
H       -1.361816   -2.595705   -0.737648
H        0.315684   -3.020555   -1.115826
Ni      -1.183793    0.352838   -0.157022
C       -3.253792    1.023791   -0.270637
C       -2.919716   -0.429448   -0.192479
H       -3.670355    1.354629   -1.224652
H       -3.836126    1.406960    0.572013
H       -2.284953    1.679448   -0.191473
H       -3.066149   -0.975593   -1.128328
C       -3.339467   -1.194829    1.045893
H       -3.106848   -0.648299    1.967240
H       -4.424278   -1.375114    1.038590
H       -2.856219   -2.175404    1.100985

29
Ni-I-s_011, G=-781.546431 a.u.
C       -2.719050   -0.968804    0.112058
C       -1.325756   -0.604897    0.025358
C       -3.628230    0.049371    0.122134
C       -0.928438    0.747028   -0.045491
C       -1.880360    1.822108   -0.037681
C       -3.199757    1.476372    0.045244
C       -1.021193    3.015641   -0.133927
H       -1.342012    4.047718   -0.160032
C        0.262528    2.567322   -0.186870
H       -4.696674   -0.137271    0.184463
H       -3.986925    2.225229    0.056786
H        1.179124    3.133836   -0.264193
N        0.317360    1.131632   -0.129468
C       -1.340060   -2.771491    0.098175
H       -0.889162   -3.753874    0.106510
N       -0.494931   -1.608189    0.013467
C       -2.658589   -2.439714    0.158920
H       -3.493258   -3.123323    0.227402
Ni       1.390847   -0.490573   -0.141792
C        3.396972   -1.326016   -0.312206
C        3.164032    0.150719   -0.262844
H        3.780573   -1.697933   -1.265123
H        3.969834   -1.722069    0.530817
H        2.394076   -1.913351   -0.211320
H        3.282152    0.665872   -1.219633
C        3.659745    0.934696    0.930709
H        3.440679    0.431017    1.878892
H        4.750351    1.065689    0.873001
H        3.219440    1.936378    0.963131

31
Ni-I-s_012, G=-820.525182 a.u.
C       -3.658430   -0.748591    0.151620
C       -2.403261   -1.364814    0.105841
C       -1.143289   -0.676460    0.009248
C       -3.974415    0.618445    0.113582
C       -0.870637    0.689991   -0.056834
C       -3.151799    1.750830    0.020305
C       -1.756147    1.820947   -0.058780
H       -4.513804   -1.419331    0.225626
H       -5.039111    0.836936    0.163407
H       -3.676217    2.705689    0.007695
C        0.407409    2.455801   -0.206725
H        1.334881    3.008428   -0.286148
C       -0.881078    2.953118   -0.157969
H       -1.173313    3.994310   -0.189923
N        0.422799    1.080325   -0.143010
C       -2.040520   -2.750583    0.136433
H       -2.714611   -3.594122    0.205307
C       -0.660458   -2.796194    0.058710
H       -0.026142   -3.674963    0.053958
N       -0.102210   -1.538790   -0.019542
Ni       1.573237   -0.440242   -0.148189
C        3.626900   -1.139745   -0.277527
C        3.303627    0.324112   -0.240883
H        4.048916   -1.499766   -1.219543
H        4.215922   -1.499592    0.571877
H        2.657698   -1.787411   -0.182360
H        3.456327    0.836550   -1.194654
C        3.774830    1.128770    0.955723
H        3.562428    0.613508    1.900335
H        4.859303    1.318439    0.920045
H        3.276566    2.103596    0.995058

33
Ni-I-s_013, G=-746.662428 a.u.
C        3.851514    0.885665    0.165174
C        2.556929    1.387630    0.102777
C        1.290829    0.748114    0.014168
C        4.306766   -0.433014    0.163529
C        1.085734   -0.725022   -0.082582
C        3.505122   -1.569423    0.082948
C        2.122432   -1.692123   -0.024830
H        4.626122    1.649163    0.228920
H        5.380511   -0.587118    0.232410
H        4.036582   -2.520217    0.105300
N       -0.197276   -1.079157   -0.226507
N        0.149337    1.434885   -0.010087
C        0.173278    2.886316    0.069405
H        0.645274    3.245740    0.996562
H        0.711688    3.342166   -0.775867
H       -0.851171    3.265764    0.050987
H        2.507652    2.470472    0.124183
H        1.780475   -2.719492   -0.065111
C       -0.544214   -2.479675   -0.406961
H        0.009235   -2.928856   -1.244513
H       -0.334022   -3.078840    0.492564
H       -1.606920   -2.560115   -0.626049
Ni      -1.423779    0.331948   -0.147726
C       -3.506229    0.991087   -0.237042
C       -3.153884   -0.469322   -0.193981
H       -3.935774    1.337869   -1.180905
H       -4.106407    1.344415    0.608190
H       -2.554099    1.652777   -0.138193
H       -3.353887   -0.991127   -1.135093
C       -3.613158   -1.250825    1.025443
H       -3.371794   -0.723639    1.956894
H       -4.701220   -1.425969    1.020054
H       -3.131569   -2.234098    1.073870

33
Ni-I-s_014, G=-633.921929 a.u.
C       -1.253810    1.830322   -0.084466
H       -1.514535    2.885554   -0.148806
C       -2.173624    0.877841    0.009230
H       -3.238972    1.106706    0.023661
N        0.167994    1.512559   -0.077014
N       -1.789348   -0.515186    0.100721
C        0.811151    2.127708   -1.279197
H        0.655099    3.214236   -1.280002
H        1.881237    1.918916   -1.255672
H        0.376058    1.699838   -2.183842
C       -2.431049   -1.278141   -1.010711
H       -2.146405   -2.330345   -0.933997
H       -3.525328   -1.203109   -0.956522
H       -2.092149   -0.880455   -1.969523
C        0.771260    2.100899    1.161039
H        1.840216    1.890824    1.172981
H        0.615810    3.187271    1.178615
H        0.302055    1.657210    2.040567
C       -2.234983   -1.072987    1.412218
H       -3.325768   -1.003367    1.518452
H       -1.940610   -2.123691    1.471397
H       -1.760476   -0.519252    2.224563
Ni       0.260391   -0.459090   -0.092866
C        1.503966   -2.229457   -0.321203
C        2.105431   -0.859078   -0.378505
H        1.536800   -2.790282   -1.258794
H        1.850436   -2.841449    0.516200
H        0.354647   -2.181675   -0.118592
H        2.380999   -0.545668   -1.389967
C        3.149891   -0.501974    0.659242
H        2.805148   -0.692030    1.682672
H        4.063297   -1.095521    0.508567
H        3.451566    0.548387    0.586465

39
Ni-I-s_015, G=-787.529478 a.u.
C        2.938111    1.010073    0.034231
C        1.611770    0.563828    0.030555
C        1.340926   -0.805740   -0.045796
C        2.398599   -1.719384   -0.117713
C        3.716721   -1.268978   -0.121864
C        3.987873    0.098411   -0.044687
H        3.155835    2.071519    0.097112
H        2.202588   -2.785124   -0.168623
H        4.529028   -1.986249   -0.182453
H        5.013021    0.454844   -0.045028
C       -0.311894   -1.968630    1.291955
H       -1.357753   -2.269200    1.343180
H        0.324746   -2.857255    1.372527
H       -0.084869   -1.295376    2.120525
C        0.473804    2.197171    1.433126
H       -0.407089    2.841983    1.488826
H        0.429513    1.458629    2.236078
H        1.371098    2.813454    1.567101
N       -0.063533   -1.261902   -0.005959
N        0.485844    1.498569    0.113490
C        0.541937    2.503033   -0.990266
H       -0.337681    3.148860   -0.930168
H        1.437086    3.131620   -0.919656
H        0.545878    1.985914   -1.952068
C       -0.357938   -2.188971   -1.142909
H        0.263234   -3.089179   -1.089514
H       -1.406026   -2.483225   -1.093705
H       -0.166839   -1.675735   -2.086803
Ni      -1.188773    0.348892   -0.105994
C       -3.180933    1.187205   -0.393679
C       -2.958589   -0.294330   -0.434498
H       -3.486924    1.637033   -1.341889
H       -3.819952    1.526430    0.426410
H       -2.188896    1.758010   -0.174341
H       -2.997027   -0.709276   -1.446357
C       -3.696093   -1.144560    0.580139
H       -3.550059   -0.789906    1.607529
H       -4.777996   -1.133532    0.383475
H       -3.387209   -2.194653    0.531387

17
Ni-I-s_016, G=-515.327661 a.u.
C       -2.642028   -0.273158    0.217528
H       -3.702145   -0.502318    0.377221
C       -2.159028    1.117831   -0.149932
H       -2.830971    1.974086   -0.271090
O       -1.766808   -1.125175    0.324154
O       -0.942281    1.235244   -0.308257
Ni       0.114916   -0.352559   -0.062091
C        2.113930   -1.197578   -0.123186
C        1.879714    0.245868   -0.400417
H        2.467750   -1.779899   -0.977390
H        2.693826   -1.403051    0.780444
H        1.105184   -1.748990    0.119587
H        1.916543    0.535608   -1.454242
C        2.357819    1.301730    0.561519
H        2.229426    1.005781    1.608565
H        3.430643    1.489138    0.403522
H        1.842364    2.252595    0.391697

23
Ni-I-s_017, G=-668.934365 a.u.
C       -2.379188    1.591784   -0.201804
C       -1.262291    0.689589   -0.128044
C       -1.508478   -0.803580    0.106525
C       -2.864261   -1.278320    0.244424
C       -3.866206   -0.364996    0.162192
C       -3.624471    1.063841   -0.060078
H       -2.198598    2.648405   -0.367527
H       -3.037103   -2.336481    0.408935
H       -4.898789   -0.686020    0.262789
H       -4.492767    1.714206   -0.111525
O       -0.061891    1.020241   -0.241983
O       -0.484467   -1.505843    0.161727
Ni       1.197042   -0.405222   -0.102718
C        3.304952   -0.926200   -0.174539
C        2.851334    0.483520   -0.335108
H        3.759656   -1.369967   -1.063413
H        3.897682   -1.118342    0.723723
H        2.391065   -1.645015   -0.006681
H        2.869438    0.868318   -1.358346
C        3.153091    1.510477    0.727055
H        3.051965    1.105795    1.740332
H        4.186600    1.871864    0.619596
H        2.497649    2.381595    0.626518

25
Ni-I-s_018, G=-707.878977 a.u.
C       -3.740931   -0.975219    0.221514
C       -2.445081   -1.477393    0.216016
C       -1.202562   -0.819044    0.066346
C       -4.194345    0.339601    0.080017
C       -1.013711    0.636809   -0.125090
C       -3.413566    1.480397   -0.104440
C       -2.029516    1.610153   -0.193660
H       -4.518667   -1.725037    0.357163
H       -5.270475    0.488227    0.118089
H       -3.963782    2.415665   -0.193072
H       -2.334762   -2.551574    0.345500
H       -1.640223    2.614921   -0.340641
O       -0.118425   -1.508053    0.093337
O        0.217425    1.020262   -0.237130
Ni       1.433733   -0.380642   -0.126821
C        3.540243   -0.924336   -0.151886
C        3.097130    0.499008   -0.306937
H        4.028752   -1.359798   -1.028002
H        4.117015   -1.130406    0.755050
H        2.622526   -1.636575   -0.017570
H        3.206431    0.896019   -1.319926
C        3.441129    1.502482    0.773880
H        3.295590    1.084407    1.777617
H        4.486806    1.841989    0.706106
H        2.801533    2.387715    0.686452

25
Ni-I-s_019, G=-595.077580 a.u.
C       -2.363940    0.456220    0.414328
H       -3.411574    0.420373    0.688405
C       -1.651752    1.574486    0.312892
H       -2.031984    2.571742    0.495533
O       -1.713217   -0.752179    0.237227
C        0.279086    2.600113   -0.683321
H        0.037855    3.516019   -0.137976
H        1.355806    2.447833   -0.696784
H       -0.123491    2.634896   -1.698727
C       -2.550244   -1.872517   -0.150017
H       -3.371314   -1.969477    0.565132
H       -2.933941   -1.720187   -1.162282
H       -1.917541   -2.758022   -0.107688
O       -0.290088    1.469931    0.034047
Ni       0.270266   -0.394139   -0.093299
C        1.910068   -1.785419   -0.351655
C        2.154644   -0.318117   -0.276340
H        2.117848   -2.243066   -1.321497
H        2.337797   -2.366813    0.469584
H        0.765112   -2.021084   -0.223973
H        2.409988    0.152225   -1.230210
C        2.882437    0.250138    0.919938
H        2.549871   -0.203179    1.860403
H        3.963648    0.068532    0.831172
H        2.749130    1.334668    0.996134

27
Ni-I-s_020, G=-746.287262 a.u.
C       -1.962685   -0.067909    0.080783
C       -3.231938   -0.541272    0.231542
C       -3.149673   -1.973271    0.217209
C       -1.845664   -2.303802    0.061240
O       -1.085585   -1.145025   -0.027351
H       -4.127055    0.054063    0.341804
H       -3.973716   -2.665920    0.313512
H       -1.297274   -3.229571   -0.006552
C       -1.331448    1.218396    0.001216
C       -1.729183    2.520876   -0.002830
O        0.062327    1.173876   -0.116218
C       -0.547929    3.325306   -0.131302
H       -2.747378    2.875184    0.071287
C        0.512912    2.488598   -0.200524
H       -0.506841    4.404606   -0.171304
H        1.577263    2.611342   -0.308660
Ni       0.890569   -0.599900   -0.172367
C        2.697496   -1.768269   -0.379254
C        2.759328   -0.288994   -0.232620
H        2.989961   -2.152656   -1.358779
H        3.162414   -2.331591    0.434458
H        1.585076   -2.146409   -0.299404
H        2.995467    0.257446   -1.149865
C        3.339769    0.306289    1.028409
H        3.024089   -0.235173    1.927123
H        4.438649    0.269987    0.991986
H        3.063562    1.359399    1.146009

29
Ni-I-s_021, G=-822.493347 a.u.
C       -1.349349   -2.779534    0.095804
C       -2.649036   -2.407155    0.162965
C       -2.697114   -0.955345    0.117006
C       -1.359016   -0.589929    0.023944
C       -3.673084    0.073469    0.137653
C       -0.988648    0.723157   -0.046711
C       -1.915699    1.754925   -0.032456
C       -3.288332    1.412223    0.063602
C       -1.100347    2.955668   -0.134438
H       -1.447306    3.979863   -0.157900
C        0.197218    2.582621   -0.200582
H       -4.726355   -0.176405    0.209633
H       -0.842716   -3.731444    0.096693
H       -3.486105   -3.087857    0.236738
H       -4.045073    2.189372    0.078324
H        1.132786    3.110219   -0.286969
O       -0.503445   -1.656006    0.006957
O        0.308267    1.171096   -0.145585
Ni       1.454552   -0.457035   -0.160609
C        3.443662   -1.308679   -0.289915
C        3.233077    0.167811   -0.243942
H        3.841148   -1.687316   -1.234532
H        3.979739   -1.719161    0.570031
H        2.423324   -1.877227   -0.220978
H        3.359441    0.685308   -1.199061
C        3.680150    0.953290    0.963165
H        3.462815    0.435137    1.903500
H        4.767534    1.117043    0.921051
H        3.213833    1.943579    0.992960

31
Ni-I-s_022, G=-748.692064 a.u.
C        2.390802   -1.650005    0.021908
C        1.342418   -0.743728   -0.069952
C        1.581220    0.634209    0.030756
C        2.873015    1.109597    0.220079
C        3.930453    0.197069    0.309387
C        3.691813   -1.169666    0.211875
H        2.215968   -2.716523   -0.049030
H        3.069407    2.171974    0.299131
H        4.939030    0.568258    0.457293
H        4.511526   -1.876557    0.283671
O        0.003174   -1.111471   -0.260546
O        0.448717    1.439252   -0.069064
C        0.626730    2.873250   -0.059733
H       -0.364715    3.301594   -0.198258
H        1.042426    3.191751    0.899798
H        1.280254    3.170745   -0.883770
C       -0.271574   -2.489263   -0.612817
H       -1.330075   -2.537203   -0.853309
H        0.326937   -2.764977   -1.484315
H       -0.045777   -3.139037    0.236167
Ni      -1.259702    0.360950   -0.153722
C       -3.322579    1.022198   -0.150175
C       -2.983250   -0.428027   -0.120194
H       -3.794736    1.371731   -1.070991
H       -3.843991    1.392220    0.736871
H       -2.345393    1.673961   -0.123252
H       -3.162676   -0.956636   -1.060983
C       -3.300417   -1.229605    1.121760
H       -3.039832   -0.690510    2.039532
H       -4.376258   -1.454197    1.167193
H       -2.777350   -2.191614    1.127994

27
Ni-I-s_023, G=-1203.519387 a.u.
C       -2.928371    1.871128    0.067098
C       -1.582709    1.315394   -0.001694
C       -2.218621   -0.059043    0.077672
C       -3.508951    0.619076    0.140756
H       -4.531647    0.268644    0.215179
H       -3.317910    2.882179    0.060675
P       -1.262520   -1.434254    0.049999
P        0.080104    1.465426   -0.119336
C       -2.253316   -2.987819    0.146002
H       -2.075822   -3.592932   -0.748659
H       -1.944451   -3.567273    1.021645
H       -3.320209   -2.763568    0.222001
C        0.668837    3.206845   -0.211364
H        1.315081    3.430265    0.642915
H        1.241105    3.357208   -1.131842
H       -0.183718    3.890840   -0.203289
Ni       0.911509   -0.571665   -0.131238
C        2.805104   -1.646692   -0.399180
C        2.786870   -0.159392   -0.259085
H        3.098137   -2.003442   -1.388997
H        3.358903   -2.159845    0.392268
H        1.744493   -2.114451   -0.272248
H        2.981049    0.386634   -1.184068
C        3.410640    0.454368    0.974700
H        3.070247   -0.030661    1.896601
H        4.504839    0.347295    0.934339
H        3.196989    1.524969    1.048765

33
Ni-I-s_024, G=-1207.199894 a.u.
C       -0.845360    2.241707   -0.052400
H       -0.855093    3.332023   -0.087476
C       -1.986153    1.541806    0.020657
H       -2.951476    2.048962    0.046206
P        0.771307    1.375542   -0.072312
P       -1.933205   -0.289811    0.080773
C       -3.083051   -0.815483   -1.264817
H       -3.195552   -1.904175   -1.238696
H       -4.070177   -0.357310   -1.143868
H       -2.674048   -0.533501   -2.239187
C       -2.854978   -0.720335    1.621803
H       -3.852294   -0.268441    1.626518
H       -2.961341   -1.808072    1.685675
H       -2.300714   -0.375446    2.499190
C        1.660622    2.083126   -1.521335
H        1.699827    3.175840   -1.461181
H        2.683176    1.694112   -1.545833
H        1.156358    1.792788   -2.447178
C        1.656320    2.071347    1.386740
H        2.686611    1.705861    1.405194
H        1.671079    3.165379    1.340587
H        1.159691    1.758640    2.309269
Ni       0.296651   -0.750336   -0.101911
C        1.247356   -2.689914   -0.436732
C        2.080786   -1.449188   -0.343702
H        1.228467   -3.151129   -1.426863
H        1.463047   -3.429587    0.339545
H        0.111018   -2.485685   -0.245418
H        2.489399   -1.118570   -1.300974
C        3.063460   -1.349782    0.806329
H        2.586722   -1.530515    1.776948
H        3.862460   -2.096803    0.692975
H        3.551078   -0.370617    0.841916

39
Ni-I-s_025, G=-1360.810968 a.u.
C       -3.215993    0.756112   -0.021142
C       -1.856140    0.412436   -0.015646
C       -1.485492   -0.947065    0.048948
C       -2.480318   -1.934590    0.107970
C       -3.828417   -1.579425    0.105390
C       -4.196629   -0.232930    0.040063
H       -3.517613    1.798944   -0.071449
H       -2.210551   -2.986139    0.156739
H       -4.590760   -2.351078    0.153885
H       -5.246279    0.044966    0.037460
C        0.511101   -2.398237   -1.500707
H        1.536840   -2.771027   -1.564211
H       -0.176656   -3.249942   -1.492321
H        0.307371   -1.787365   -2.384511
C       -0.844360    2.627186   -1.644018
H       -0.134005    3.457284   -1.713870
H       -0.704340    1.978325   -2.513229
H       -1.861560    3.031348   -1.662437
C       -0.931374    2.889673    1.241341
H       -0.217263    3.718756    1.205558
H       -1.942119    3.293349    1.124782
H       -0.852533    2.406383    2.219380
C        0.553896   -2.568961    1.405778
H       -0.116781   -3.429601    1.320007
H        1.587869   -2.926716    1.391897
H        0.371397   -2.068953    2.361066
P        0.304925   -1.379723    0.022027
P       -0.523505    1.679272   -0.092025
Ni       1.403199    0.492689    0.109344
C        3.414300    1.260764    0.491932
C        3.176045   -0.215346    0.397614
H        3.696654    1.613072    1.486836
H        4.092787    1.651622   -0.271668
H        2.448575    1.887625    0.282312
H        3.219757   -0.730111    1.360006
C        3.867935   -0.965472   -0.723723
H        3.678623   -0.513360   -1.704478
H        4.957016   -0.966999   -0.571393
H        3.555374   -2.013786   -0.764810

17
Ni-I-s_026, G=-1161.276229 a.u.
C       -2.169054    1.260218   -0.091351
C       -2.676009   -0.080309    0.097667
S       -0.558897    1.618474   -0.207098
S       -1.713215   -1.410983    0.247853
H       -2.883169    2.080280   -0.162534
H       -3.756894   -0.209921    0.146604
Ni       0.367470   -0.368677   -0.052078
C        2.335437   -1.297915   -0.404158
C        2.183698    0.186203   -0.367144
H        2.589414   -1.700455   -1.387327
H        2.983942   -1.699858    0.379854
H        1.334614   -1.849066   -0.168281
H        2.235808    0.685492   -1.337095
C        2.775764    0.963907    0.783071
H        2.571079    0.499737    1.754758
H        3.869865    1.005242    0.669438
H        2.420947    1.999026    0.802180

23
Ni-I-s_027, G=-1314.879795 a.u.
C       -1.712234   -0.709655    0.078143
C       -1.477682    0.752381   -0.044935
C       -2.604960    1.628118   -0.122359
C       -3.872768    1.116739   -0.095484
C       -4.104789   -0.300807    0.009308
C       -3.065051   -1.183088    0.088968
H       -2.431266    2.695595   -0.207438
H       -4.726147    1.785004   -0.157769
H       -5.127259   -0.665296    0.025272
H       -3.237100   -2.251028    0.169024
S       -0.439742   -1.795703    0.229470
S        0.081549    1.392500   -0.093573
Ni       1.358578   -0.379790   -0.039246
C        3.451255   -0.902424   -0.489528
C        3.019635    0.523988   -0.395367
H        3.733288   -1.223061   -1.494785
H        4.200691   -1.192242    0.252939
H        2.587078   -1.642602   -0.230433
H        2.943450    1.052200   -1.347814
C        3.501223    1.366544    0.762170
H        3.426755    0.842416    1.722082
H        4.561371    1.622941    0.614741
H        2.952281    2.310661    0.833227

25
Ni-I-s_028, G=-1353.821437 a.u.
C       -4.028516   -0.922365    0.191773
C       -2.721514   -1.403019    0.176082
C       -1.470062   -0.757026    0.054004
C       -4.489270    0.390386    0.088186
C       -1.285828    0.685484   -0.088225
C       -3.706228    1.532854   -0.056439
C       -2.317878    1.644400   -0.130967
H       -4.794380   -1.687590    0.300780
H       -5.566273    0.535528    0.124487
H       -4.244713    2.476116   -0.120905
H       -2.637678   -2.482506    0.275181
H       -1.954732    2.663660   -0.244093
S       -0.095878   -1.804546    0.082097
S        0.316029    1.343705   -0.222532
Ni       1.617849   -0.370466   -0.120366
C        3.749670   -0.870092   -0.220046
C        3.288141    0.555733   -0.272726
H        4.208385   -1.238709   -1.141436
H        4.374200   -1.109306    0.646416
H        2.859111   -1.610428   -0.079889
H        3.377141    1.016699   -1.259341
C        3.681397    1.478416    0.863510
H        3.508541    1.012763    1.841300
H        4.746785    1.754136    0.811773
H        3.101961    2.407504    0.832023

25
Ni-I-s_029, G=-1241.063669 a.u.
C        1.612700    1.799024   -0.338757
C        2.416064    0.735405   -0.423489
S       -0.168777    1.657887   -0.315928
S        1.797684   -0.931159   -0.537643
C       -0.568706    2.560311    1.235989
H       -0.231734    3.594161    1.131242
H       -1.655978    2.546310    1.335395
H       -0.099685    2.084712    2.097746
C        2.696877   -1.752863    0.840790
H        2.436573   -1.306695    1.801295
H        2.403437   -2.804833    0.817039
H        3.770683   -1.678146    0.655936
H        2.003572    2.813421   -0.365987
H        3.493879    0.850359   -0.511581
Ni      -0.428108   -0.521542   -0.012162
C       -1.970033   -1.990676    0.462815
C       -2.317235   -0.547146    0.325596
H       -2.070983   -2.392188    1.473712
H       -2.444580   -2.640834   -0.277419
H       -0.836405   -2.186766    0.239802
H       -2.520322   -0.037734    1.270914
C       -3.200533   -0.113448   -0.822522
H       -2.887187   -0.554490   -1.775537
H       -4.237953   -0.430636   -0.640777
H       -3.213603    0.975234   -0.936651

31
Ni-I-s_030, G=-1394.675464 a.u.
C        1.527802   -0.798730   -0.202301
C        1.782921    0.582864   -0.169326
C        3.100623    1.044361   -0.265011
C        4.155044    0.136215   -0.367366
C        3.898383   -1.235449   -0.405063
C        2.585849   -1.703929   -0.336246
H        3.298555    2.112016   -0.272118
H        5.173988    0.503380   -0.439360
H        4.715906   -1.942295   -0.505990
H        2.382730   -2.769276   -0.393304
S       -0.151892   -1.457037   -0.127174
S        0.446501    1.786799   -0.094061
C       -0.254944   -1.950811    1.644966
H       -0.039129   -1.105854    2.300001
H       -1.268946   -2.315618    1.818800
H        0.458232   -2.759122    1.818618
C        0.524157    2.351482    1.656790
H        1.492682    2.822005    1.836088
H       -0.266157    3.096159    1.779432
H        0.369128    1.522061    2.348271
Ni      -1.379793    0.376296   -0.291342
C       -3.420208    1.005016   -0.745359
C       -3.072323   -0.444053   -0.667192
H       -3.700507    1.355690   -1.741666
H       -4.135042    1.337952    0.012030
H       -2.497134    1.687079   -0.517354
H       -2.980858   -0.942885   -1.634958
C       -3.720676   -1.294497    0.401475
H       -3.670424   -0.830400    1.393637
H       -4.784919   -1.448067    0.170152
H       -3.267431   -2.290116    0.452876

17
Ni-I-t_031, G=-924.898115 a.u.
C       -2.652442    0.403116    0.084831
H       -3.729076    0.377817    0.193531
C       -1.965708    1.507443   -0.154319
H       -2.339821    2.514725   -0.276121
F       -0.587427    1.451407   -0.278941
Cl      -1.854865   -1.147314    0.249258
Ni       0.368751   -0.315703   -0.110399
C        2.326692   -1.236191   -0.195094
C        2.170178    0.226993   -0.365567
H        2.666164   -1.774595   -1.083175
H        2.863457   -1.543389    0.706236
H        1.274478   -1.748079   -0.018989
H        2.240228    0.595087   -1.393322
C        2.645954    1.186581    0.691135
H        2.484155    0.807970    1.706351
H        3.726687    1.361008    0.574595
H        2.160214    2.163157    0.589244

17
Ni-I-t_032, G=-863.148959 a.u.
C       -2.573072    0.344349    0.122898
H       -3.653389    0.367206    0.250653
C       -1.970076    1.503332   -0.122825
H       -2.335748    2.512631   -0.230315
F       -0.555962    1.486173   -0.291687
S       -1.764095   -1.207550    0.256350
Ni       0.275207   -0.290725   -0.120323
C        2.198891   -1.254373   -0.200578
C        2.115230    0.210547   -0.373575
H        2.505406   -1.821003   -1.082908
H        2.722473   -1.594437    0.697404
H        1.112536   -1.725549   -0.006905
H        2.250190    0.569578   -1.397046
C        2.651722    1.134441    0.696228
H        2.429737    0.760429    1.703107
H        3.743851    1.252608    0.622163
H        2.212160    2.134318    0.603591

21
Ni-I-t_033, G=-902.795656 a.u.
C       -2.304467    0.982129   -0.107880
H       -3.370930    1.183924   -0.076552
C       -1.441345    1.982256   -0.012543
H       -1.623306    3.042767    0.099462
F       -0.075863    1.723243   -0.058287
S       -1.769518   -0.691084   -0.412371
C       -2.339331   -1.546975    1.116393
H       -2.042076   -2.592632    1.007291
H       -1.881319   -1.111162    2.004716
H       -3.428225   -1.486856    1.168765
Ni       0.504867   -0.203658   -0.262009
C        2.317060   -1.379143   -0.434446
C        2.397008    0.077574   -0.221988
H        2.657100   -1.732896   -1.410341
H        2.697869   -1.994389    0.385015
H        1.175382   -1.731173   -0.462029
H        2.637938    0.675597   -1.105286
C        2.870469    0.648635    1.088585
H        2.540606    0.053475    1.947662
H        3.970382    0.675607    1.113038
H        2.528991    1.681469    1.218303

21
Ni-I-t_034, G=-534.760661 a.u.
C       -2.355616    0.669853    0.085027
H       -3.436461    0.772738    0.191279
C       -1.480065    1.850813   -0.109065
H       -1.889485    2.866146   -0.147220
N       -1.735433   -0.454972    0.115736
O       -0.263397    1.669582   -0.228434
C       -2.475218   -1.696929    0.298720
H       -2.275761   -2.346233   -0.560785
H       -2.086511   -2.201422    1.190004
H       -3.552651   -1.534879    0.401417
Ni       0.250961   -0.194249   -0.130424
C        1.981503   -1.501387   -0.247660
C        2.132409   -0.030316   -0.353462
H        2.206879   -2.062737   -1.157301
H        2.440892   -1.953837    0.635128
H        0.842767   -1.789532   -0.082936
H        2.302412    0.354202   -1.362567
C        2.808999    0.754324    0.742853
H        2.553133    0.382903    1.741771
H        3.901917    0.685446    0.638344
H        2.549104    1.816165    0.683582

25
Ni-I-t_035, G=-840.778089 a.u.
C       -2.093182    1.159841    0.431170
H       -2.993285    1.591414    0.860506
C       -0.938620    2.016563    0.223831
H       -1.060308    3.097846    0.320240
N        0.218565    1.534294   -0.108038
C       -3.407061   -1.413204    0.312952
H       -3.733972   -1.987135   -0.559663
H       -3.143492   -2.123480    1.105421
H       -4.223684   -0.773929    0.658282
C        1.298483    2.463803   -0.440201
H        2.156685    2.281657    0.211628
H        1.612964    2.289122   -1.474562
H        0.979369    3.505841   -0.335080
P       -1.924529   -0.417896   -0.124847
Ni       0.393158   -0.378301   -0.316227
C        1.812854   -2.020104   -0.453390
C        2.273580   -0.659081   -0.063263
H        2.155692   -2.358536   -1.433772
H        1.960780   -2.786727    0.312255
H        0.645989   -2.059358   -0.583379
H        2.816855   -0.116204   -0.839826
C        2.781070   -0.432382    1.341528
H        2.157022   -0.928903    2.092824
H        3.799639   -0.835549    1.442943
H        2.836558    0.632135    1.589754

21
Ni-I-t_036, G=-857.733371 a.u.
C        1.933635   -1.573462   -0.001704
H        2.621962   -2.416928    0.010683
C        2.461028   -0.221453    0.137334
H        3.536686   -0.074364    0.251142
N        1.635392    0.770125    0.122434
C        2.146505    2.129112    0.259185
H        1.854536    2.703040   -0.627633
H        1.668520    2.596218    1.127686
H        3.234410    2.160429    0.375746
S        0.317753   -1.833271   -0.177863
Ni      -0.294318    0.290529   -0.112989
C       -2.089362    1.540823   -0.355433
C       -2.175845    0.048557   -0.340502
H       -2.332777    2.001568   -1.315603
H       -2.615343    2.030035    0.469229
H       -0.995136    1.907561   -0.182844
H       -2.357726   -0.409295   -1.316112
C       -2.883523   -0.633648    0.809179
H       -2.577877   -0.235072    1.783600
H       -3.969469   -0.481166    0.722449
H       -2.713290   -1.714933    0.805768

21
Ni-I-t_037, G=-919.929558 a.u.
C        2.152159   -1.448676    0.058542
H        2.807060   -2.300474   -0.010831
C        2.426067   -0.122189    0.121313
H        3.481316    0.146146    0.234827
N        1.513036    0.867097    0.045837
C        1.971967    2.222624    0.295894
H        1.437482    2.934361   -0.346297
H        1.815527    2.541918    1.339989
H        3.045304    2.334430    0.079418
Cl       0.409259   -1.843284   -0.139357
Ni      -0.306942    0.284574   -0.137607
C       -2.092061    1.500679   -0.310649
C       -2.196857    0.015843   -0.352728
H       -2.327705    2.015748   -1.245363
H       -2.595697    1.976590    0.536461
H       -0.976757    1.843406   -0.128224
H       -2.417400   -0.394045   -1.341827
C       -2.912939   -0.693386    0.779223
H       -2.589309   -0.321327    1.759385
H       -4.004263   -0.556582    0.720493
H       -2.719853   -1.771463    0.753623

21
Ni-I-t_038, G=-559.552426 a.u.
C       -1.706782    1.810418   -0.005106
H       -2.049899    2.812576   -0.193367
C       -2.314642    0.607591    0.068953
H       -3.401744    0.596221    0.186501
N       -1.630018   -0.558711    0.005913
C       -2.333567   -1.776293    0.353314
H       -1.905541   -2.629384   -0.187357
H       -2.286456   -2.014936    1.430697
H       -3.399563   -1.720450    0.080755
F       -0.275847    1.704753   -0.178846
Ni       0.240036   -0.187226   -0.157141
C        1.958879   -1.487241   -0.223806
C        2.136387   -0.021443   -0.360569
H        2.190176   -2.080479   -1.112173
H        2.397303   -1.933752    0.673762
H        0.807451   -1.762197   -0.067496
H        2.381535    0.319188   -1.370310
C        2.827584    0.755172    0.739968
H        2.510466    0.417048    1.734581
H        3.923229    0.653353    0.692846
H        2.597640    1.824114    0.663213

29
Ni-I-t_039, G=-594.242153 a.u.
C       -1.140035    1.926556    0.044819
H       -1.366421    2.995770    0.090777
C       -2.142978    1.023356    0.187561
H       -3.194795    1.265557    0.307614
N        0.144212    1.555409   -0.176926
N       -1.763276   -0.383763    0.113303
C        1.182805    2.558435   -0.176470
H        1.944479    2.329607   -0.931748
H        0.768387    3.549822   -0.416402
H        1.701007    2.649309    0.793771
C       -2.432991   -1.047300   -1.030049
H       -2.131034   -2.099682   -1.090831
H       -3.527815   -1.004008   -0.921927
H       -2.149404   -0.534773   -1.951308
C       -2.103112   -1.088258    1.372294
H       -3.186678   -1.047965    1.563142
H       -1.799154   -2.140299    1.315624
H       -1.582455   -0.603618    2.200576
Ni       0.287686   -0.294749   -0.149057
C        1.612201   -2.032059   -0.384519
C        2.142341   -0.620340   -0.345075
H        1.716625   -2.537822   -1.348872
H        1.977466   -2.676206    0.422480
H        0.466327   -2.053156   -0.210468
H        2.509114   -0.267582   -1.313529
C        3.075059   -0.265086    0.799061
H        2.673375   -0.589962    1.767055
H        4.066494   -0.732259    0.681804
H        3.232983    0.816894    0.855456

25
Ni-I-t_040, G=-574.812393 a.u.
C       -1.700344    1.602510    0.313581
H       -2.083717    2.588506    0.531871
C       -2.343669    0.415837    0.243417
H       -3.423567    0.389457    0.410995
N       -1.677987   -0.733004   -0.041759
C       -2.391792   -1.983178    0.108483
H       -1.960920   -2.749921   -0.547655
H       -2.367616   -2.384997    1.138267
H       -3.452928   -1.879576   -0.170838
O       -0.274579    1.509798    0.193036
C        0.290296    2.550491   -0.617096
H        0.025143    3.520648   -0.180458
H        1.373289    2.427197   -0.601545
H       -0.090949    2.493692   -1.642761
Ni       0.194716   -0.357723   -0.115653
C        1.811989   -1.763830   -0.399750
C        2.107172   -0.306839   -0.283791
H        2.011311   -2.208884   -1.378185
H        2.220538   -2.388085    0.401373
H        0.654870   -1.977897   -0.281441
H        2.431163    0.155976   -1.221341
C        2.877811    0.177140    0.929565
H        2.496686   -0.273797    1.854310
H        3.951491   -0.061408    0.865318
H        2.796939    1.265202    1.041955

29
Ni-I-t_041, G=-880.886939 a.u.
C        2.434999   -0.491575   -0.187399
H        3.454037   -0.882024   -0.301233
C        2.254110    0.880898   -0.115774
H        3.085067    1.575139   -0.178236
N        1.441429   -1.384673   -0.128486
C        1.763166   -2.796126   -0.211703
H        1.261227   -3.276442   -1.065665
H        2.844584   -2.959922   -0.333867
H        1.450656   -3.338848    0.694015
C        0.085316    2.511076   -1.300531
H       -0.947401    2.853826   -1.179465
H        0.749823    3.382968   -1.297501
H        0.178358    2.002436   -2.263853
C        0.309423    2.384950    1.560723
H        0.933581    3.285175    1.518488
H       -0.740542    2.684429    1.650318
H        0.587436    1.805648    2.445371
P        0.561843    1.340615    0.052567
Ni      -0.338640   -0.638164    0.092964
C       -2.222897   -1.765706    0.424662
C       -2.190745   -0.253826    0.348996
H       -2.484297   -2.165252    1.408755
H       -2.840205   -2.235995   -0.348334
H       -1.186791   -2.230609    0.227590
H       -2.392538    0.220961    1.314281
C       -2.993563    0.378060   -0.777770
H       -2.713301   -0.031211   -1.756737
H       -4.076124    0.213274   -0.653895
H       -2.838150    1.462031   -0.819359

25
Ni-I-t_042, G=-897.822633 a.u.
C        2.141655    1.097153   -0.542652
H        2.866182    1.807233   -0.918959
C        2.384788   -0.247437   -0.380933
H        3.412233   -0.602297   -0.523436
N        1.445052   -1.152556   -0.081201
C        1.852892   -2.523360    0.160811
H        1.766168   -2.802120    1.223340
H        1.231143   -3.227478   -0.410536
H        2.898693   -2.694099   -0.135961
S        0.464863    1.601044   -0.376981
C        0.381544    2.391775    1.295595
H        0.942157    3.329274    1.260425
H       -0.667767    2.600530    1.523457
H        0.811572    1.726939    2.046459
Ni      -0.335502   -0.420600    0.066643
C       -2.183455   -1.489276    0.556003
C       -2.199425   -0.024440    0.229552
H       -2.444133   -1.736774    1.588653
H       -2.745551   -2.117672   -0.142540
H       -1.109352   -1.935419    0.460608
H       -2.413410    0.614057    1.092526
C       -2.932702    0.409885   -1.026710
H       -2.639527   -0.194414   -1.894405
H       -4.025222    0.318460   -0.917835
H       -2.714092    1.455988   -1.267706

25
Ni-I-t_043, G=-959.595432 a.u.
C       -1.753473    1.793911    0.024359
H       -2.273905    2.742768    0.041617
C       -2.304755    0.594732    0.151952
H       -3.383607    0.519037    0.290415
N       -1.558990   -0.646830    0.118533
C       -2.072405   -1.478328   -1.017659
H       -1.539667   -2.431883   -1.027927
H       -3.146516   -1.673420   -0.904533
H       -1.898339   -0.953492   -1.959097
C       -1.781366   -1.370412    1.411698
H       -1.247892   -2.323106    1.381105
H       -1.399676   -0.765401    2.236573
H       -2.849421   -1.566989    1.570727
Cl      -0.007637    1.954348   -0.199747
Ni       0.448860   -0.253438   -0.139452
C        2.104852   -1.646844   -0.347562
C        2.352620   -0.183619   -0.358487
H        2.283759   -2.158532   -1.295949
H        2.552654   -2.184244    0.492979
H        0.958367   -1.874588   -0.172580
H        2.571669    0.241829   -1.341078
C        3.103803    0.452991    0.787389
H        2.763857    0.086169    1.763130
H        4.177054    0.223800    0.710700
H        3.010671    1.543616    0.774394

25
Ni-I-t_044, G=-599.226268 a.u.
C       -1.381236    1.979858   -0.130860
H       -1.638792    3.027205   -0.199543
C       -2.149599    0.922026    0.068412
H       -3.224497    1.042043    0.193733
N       -1.589908   -0.413746    0.124101
C       -2.196244   -1.244392   -0.963364
H       -1.781111   -2.253355   -0.909649
H       -3.286435   -1.301147   -0.849016
H       -1.958247   -0.804290   -1.933764
C       -1.901353   -1.020994    1.455907
H       -1.486623   -2.030999    1.488869
H       -1.451273   -0.416988    2.246246
H       -2.985947   -1.075921    1.615673
F       -0.013580    1.778304   -0.285044
Ni       0.434292   -0.170636   -0.149519
C        2.113520   -1.532344   -0.247745
C        2.326183   -0.076278   -0.373251
H        2.306993   -2.119659   -1.148189
H        2.543307   -1.996674    0.643810
H        0.952544   -1.763724   -0.079008
H        2.520114    0.286517   -1.386469
C        3.014004    0.699191    0.722674
H        2.733585    0.346392    1.722065
H        4.106166    0.598285    0.636416
H        2.789954    1.769204    0.651406

25
Ni-I-t_045, G=-574.851655 a.u.
C       -1.162622    1.970538   -0.121240
H       -1.449225    3.026512   -0.167826
C       -2.100982    1.017850    0.071953
H       -3.165161    1.204649    0.192440
O        0.123474    1.723347   -0.264020
N       -1.633053   -0.363926    0.119724
C       -2.236668   -1.163078   -0.972347
H       -1.974167   -0.710392   -1.930531
H       -1.859223   -2.191500   -0.939846
H       -3.333476   -1.188900   -0.880862
C       -1.948295   -0.982075    1.428728
H       -1.474602   -0.398494    2.220597
H       -3.035127   -1.000220    1.603653
H       -1.572485   -2.011043    1.460163
Ni       0.395295   -0.099948   -0.151684
C        1.995809   -1.593955   -0.213382
C        2.270025   -0.128835   -0.376833
H        2.201940   -2.210468   -1.093380
H        2.431801   -2.046128    0.683245
H        0.853078   -1.784908   -0.050790
H        2.521757    0.168990   -1.398030
C        3.077624    0.598359    0.677121
H        2.801931    0.282254    1.691031
H        4.160212    0.429589    0.561269
H        2.898707    1.676479    0.606114

29
Ni-I-t_046, G=-614.499524 a.u.
C       -1.260479    1.882066    0.236910
H       -1.499395    2.932227    0.364733
C       -2.142989    0.889150    0.266798
H       -3.201053    1.074281    0.438123
O        0.085551    1.588513    0.075965
N       -1.703422   -0.481386    0.085284
C       -2.368209   -1.062311   -1.119855
H       -2.089074   -0.484209   -2.002987
H       -2.042629   -2.097957   -1.245110
H       -3.460268   -1.044752   -1.008586
C        0.906386    2.667023   -0.449299
H        0.642679    2.858148   -1.492641
H        0.747600    3.558802    0.162139
H        1.938806    2.337251   -0.366020
C       -2.062592   -1.283110    1.294004
H       -1.733330   -2.315315    1.150994
H       -1.567127   -0.861079    2.170738
H       -3.148294   -1.276902    1.456975
Ni       0.334036   -0.337983   -0.137858
C        1.759806   -1.927378   -0.499331
C        2.225980   -0.530079   -0.311183
H        1.884897   -2.333976   -1.505309
H        2.090923   -2.636092    0.264921
H        0.584979   -1.994581   -0.364474
H        2.570355   -0.036410   -1.224068
C        3.017408   -0.181931    0.930458
H        2.600972   -0.649827    1.830059
H        4.058062   -0.524978    0.835780
H        3.056575    0.899903    1.099040

33
Ni-I-t_047, G=-920.552396 a.u.
C       -0.786596    2.097632   -0.238225
H       -0.761713    3.178974   -0.379845
C       -1.928755    1.414490   -0.168312
H       -2.875356    1.944780   -0.255270
N        0.539825    1.490201   -0.091863
P       -1.840155   -0.384247    0.076844
C        1.400253    1.999015   -1.205714
H        1.409658    3.096759   -1.209903
H        2.418026    1.635279   -1.067544
H        1.009452    1.638392   -2.158877
C        1.097094    1.966780    1.217007
H        2.110931    1.585817    1.335368
H        1.118814    3.063899    1.245629
H        0.469847    1.599766    2.031050
C       -2.904566   -1.098628   -1.250521
H       -2.956662   -2.185225   -1.127121
H       -3.919931   -0.691322   -1.206030
H       -2.474172   -0.882628   -2.232440
C       -2.796850   -0.712292    1.621061
H       -3.818152   -0.325318    1.543938
H       -2.842116   -1.792394    1.794112
H       -2.300273   -0.246879    2.476980
Ni       0.441731   -0.512945   -0.075756
C        1.565667   -2.354557   -0.282919
C        2.284064   -1.058157   -0.360953
H        1.529965   -2.926340   -1.213465
H        1.847444   -2.984727    0.565065
H        0.408947   -2.204702   -0.075322
H        2.566767   -0.765393   -1.375391
C        3.339014   -0.754088    0.680803
H        2.977057   -0.920105    1.702428
H        4.216906   -1.401149    0.538942
H        3.703673    0.276090    0.605901

25
Ni-I-t_048, G=-897.839172 a.u.
C       -1.645347    1.828736    0.017393
H       -2.199818    2.765499    0.042434
C       -2.309787    0.672539    0.145508
H       -3.390257    0.610851    0.276864
N       -1.598991   -0.601445    0.113936
C       -2.096824   -1.416311   -1.023178
H       -1.576078   -2.379200   -1.046942
H       -3.177587   -1.603490   -0.931031
H       -1.906559   -0.878667   -1.954109
C       -1.824934   -1.325118    1.390510
H       -1.305063   -2.288424    1.369387
H       -1.436322   -0.721947    2.213394
H       -2.897714   -1.508419    1.555545
S        0.094230    1.942023   -0.191484
Ni       0.410105   -0.208791   -0.131985
C        2.051640   -1.697969   -0.313586
C        2.291516   -0.207930   -0.359394
H        2.262582   -2.224531   -1.249120
H        2.541278   -2.203317    0.525596
H        0.936217   -1.937228   -0.131875
H        2.555701    0.159108   -1.354484
C        3.146807    0.398043    0.737657
H        2.826007    0.066429    1.732880
H        4.208328    0.124495    0.623833
H        3.083170    1.490798    0.719931

29
Ni-I-t_049, G=-937.493100 a.u.
C       -1.571443    1.800872   -0.221851
H       -2.018911    2.787325   -0.302308
C       -2.286891    0.720171    0.081950
H       -3.358853    0.790081    0.271131
N       -1.708720   -0.608092    0.175206
C       -2.333186   -1.478151   -0.871145
H       -1.925935   -2.488296   -0.783885
H       -3.422650   -1.523491   -0.743967
H       -2.103238   -1.077747   -1.860447
C       -2.007601   -1.164323    1.530760
H       -1.605297   -2.177885    1.597858
H       -1.539270   -0.537336    2.292228
H       -3.090322   -1.201250    1.709728
S        0.160684    1.655416   -0.632594
C        0.915507    2.712882    0.669932
H        0.692434    2.330328    1.666260
H        1.992170    2.713673    0.493427
H        0.531734    3.728545    0.549214
Ni       0.328117   -0.488009   -0.137627
C        1.710062   -2.184233   -0.173350
C        2.196508   -0.789181   -0.414376
H        1.760852   -2.844617   -1.042399
H        2.136985   -2.662628    0.712666
H        0.571759   -2.201678    0.078476
H        2.441121   -0.573602   -1.457232
C        3.175970   -0.197887    0.576884
H        2.829136   -0.289395    1.613264
H        4.143668   -0.716648    0.512974
H        3.373877    0.857957    0.368815

21
Ni-I-t_050, G=-821.361098 a.u.
C       -0.990743    2.081207   -0.151057
H       -1.117435    3.169077   -0.205332
C       -2.156648    1.226961   -0.017655
H       -3.147912    1.670287    0.007253
O        0.176984    1.637257   -0.205451
P       -1.778985   -0.409377    0.100449
C       -3.297729   -1.420821    0.248004
H       -4.197533   -0.801464    0.264887
H       -3.344632   -2.117157   -0.597784
H       -3.241862   -2.018998    1.164842
Ni       0.507922   -0.267486   -0.113109
C        2.202663   -1.625700   -0.253104
C        2.406964   -0.162133   -0.338876
H        2.406586   -2.177989   -1.173385
H        2.652414   -2.103517    0.621295
H        1.056984   -1.884075   -0.086787
H        2.562845    0.240179   -1.342762
C        3.093589    0.595485    0.765939
H        2.849601    0.201526    1.758752
H        4.184998    0.526127    0.643470
H        2.834456    1.658230    0.729964

17
Ni-I-t_051, G=-838.301628 a.u.
C       -1.752949    1.554920   -0.179717
H       -2.203038    2.548359   -0.284365
C       -2.607444    0.374626    0.068286
H       -3.687203    0.502622    0.126752
O       -0.524144    1.435453   -0.271263
S       -1.910030   -1.095449    0.251512
Ni       0.283091   -0.296952   -0.084325
C        2.221669   -1.280422   -0.212659
C        2.111241    0.186563   -0.382065
H        2.512797   -1.831283   -1.110072
H        2.781020   -1.602824    0.669640
H        1.161377   -1.760432    0.008373
H        2.161251    0.554034   -1.410145
C        2.643509    1.131143    0.662141
H        2.491713    0.759843    1.681686
H        3.726675    1.265642    0.520620
H        2.186336    2.121286    0.568603

17
Ni-I-t_052, G=-900.546382 a.u.
C       -2.585867    0.554515    0.079329
H       -3.657529    0.609777    0.182412
C       -1.700756    1.546541   -0.144595
H       -2.104909    2.560635   -0.239178
O       -0.398939    1.446215   -0.263381
Cl      -1.919835   -1.098360    0.231405
Ni       0.288618   -0.255799   -0.113384
C        2.183076   -1.338212   -0.155511
C        2.104009    0.144930   -0.368389
H        2.527239   -1.911717   -1.020610
H        2.717437   -1.638951    0.750463
H        1.124034   -1.790079    0.022196
H        2.246761    0.463175   -1.403986
C        2.713213    1.085622    0.645581
H        2.547173    0.741710    1.673189
H        3.799504    1.190103    0.498850
H        2.265649    2.079770    0.546082

17
Ni-I-t_053, G=-540.172384 a.u.
C       -2.663454   -0.074422    0.189518
H       -3.684053   -0.368450    0.367794
C       -2.089095    1.097335   -0.115764
H       -2.720708    1.983115   -0.223553
O       -0.790935    1.273228   -0.300980
F       -1.760052   -1.167289    0.306863
Ni       0.105006   -0.312284   -0.084150
C        2.081790   -1.249208   -0.092150
C        1.869591    0.212583   -0.390120
H        2.473542   -1.836979   -0.927122
H        2.651503   -1.445936    0.820937
H        1.073584   -1.778035    0.122630
H        1.987162    0.477322   -1.444240
C        2.425068    1.253576    0.556391
H        2.285837    0.967227    1.605448
H        3.501992    1.416524    0.394231
H        1.915533    2.209749    0.398898

21
Ni-I-t_054, G=-555.430521 a.u.
C       -1.486265    1.753649   -0.105724
H       -1.857699    2.779299   -0.179962
C       -2.312008    0.767387    0.290382
H       -3.341230    0.843175    0.617156
O       -0.210213    1.572173   -0.406920
O       -1.702193   -0.508649    0.446189
C       -2.454182   -1.578429   -0.137550
H       -3.445011   -1.628206    0.329642
H       -2.567166   -1.433333   -1.218303
H       -1.913272   -2.505488    0.068307
Ni       0.253086   -0.172625   -0.059158
C        1.963049   -1.544342   -0.007803
C        2.095791   -0.097926   -0.400320
H        2.183900   -2.263071   -0.802433
H        2.487710   -1.815484    0.913623
H        0.859897   -1.800770    0.253033
H        2.264285    0.062089   -1.468560
C        2.897874    0.836947    0.479352
H        2.702996    0.661154    1.544246
H        3.981690    0.726411    0.316505
H        2.631190    1.875821    0.258993

25
Ni-I-t_055, G=-861.489214 a.u.
C       -0.670455    2.188758   -0.155702
H       -0.694709    3.285077   -0.213528
C       -1.840485    1.495986    0.007143
H       -2.794140    2.010529    0.081293
O        0.530318    1.684299   -0.255136
C       -2.710427   -1.040973   -1.211167
H       -2.369910   -0.719664   -2.199718
H       -2.649446   -2.133798   -1.158245
H       -3.756702   -0.740146   -1.084591
C       -2.429846   -0.880629    1.641052
H       -1.905214   -0.458311    2.502918
H       -3.482983   -0.580830    1.688926
H       -2.372173   -1.973398    1.697379
P       -1.630652   -0.268192    0.083646
Ni       0.651564   -0.179991   -0.160135
C        2.200640   -1.705634   -0.216741
C        2.553231   -0.268647   -0.348775
H        2.379657   -2.319673   -1.103696
H        2.582142   -2.197165    0.683500
H        1.028229   -1.845381   -0.077987
H        2.810818    0.053509   -1.360177
C        3.330594    0.433672    0.740693
H        3.037426    0.084871    1.738758
H        4.416072    0.275290    0.641049
H        3.144872    1.512104    0.695282

21
Ni-I-t_056, G=-878.432306 a.u.
C        2.176965    1.175138   -0.239614
H        3.165378    1.558998   -0.460512
C        1.160527    1.947887    0.236437
H        1.362041    3.003774    0.455967
O       -0.069018    1.570640    0.462192
S        1.794865   -0.496844   -0.666108
C        2.487496   -1.479215    0.736166
H        2.089071   -1.118252    1.686193
H        2.208628   -2.526072    0.581655
H        3.576620   -1.391995    0.729608
Ni      -0.434449   -0.185748   -0.005007
C       -2.105617   -1.587080   -0.056380
C       -2.271967   -0.189344    0.446350
H       -2.242554   -2.372252    0.692536
H       -2.665093   -1.816742   -0.968315
H       -1.000002   -1.779483   -0.401219
H       -2.367765   -0.103117    1.531437
C       -3.127284    0.793128   -0.321401
H       -2.999164    0.684659   -1.405212
H       -4.198245    0.664819   -0.098848
H       -2.850771    1.817910   -0.052243

21
Ni-I-t_057, G=-940.176740 a.u.
C        2.077312   -1.490383    0.029672
H        2.708530   -2.367026    0.046415
C        2.484125   -0.232156    0.160538
H        3.530163    0.021565    0.298856
O        1.596505    0.815381    0.135788
C        2.188386    2.144674    0.223332
H        2.817043    2.320754   -0.652581
H        1.357685    2.847503    0.240754
H        2.765938    2.222846    1.147303
Cl       0.358571   -1.831360   -0.190137
Ni      -0.378533    0.307329   -0.125587
C       -2.162375    1.536515   -0.309726
C       -2.253452    0.051230   -0.332915
H       -2.413281    2.030483   -1.251258
H       -2.655439    2.011459    0.542755
H       -1.051038    1.882232   -0.154318
H       -2.425002   -0.387674   -1.319329
C       -2.924898   -0.674238    0.807147
H       -2.629580   -0.278535    1.785594
H       -4.016919   -0.565071    0.726953
H       -2.711518   -1.747529    0.783046

21
Ni-I-t_058, G=-579.803598 a.u.
C       -1.685244    1.789774   -0.095282
H       -2.018860    2.813590   -0.158471
C       -2.362557    0.676915    0.149564
H       -3.432485    0.660713    0.323213
O       -1.679891   -0.515978    0.224531
C       -2.490486   -1.723773    0.170678
H       -2.933698   -1.825595   -0.822868
H       -1.813742   -2.551190    0.376745
H       -3.262178   -1.671512    0.942458
F       -0.308566    1.655349   -0.293821
Ni       0.323016   -0.230933   -0.114759
C        2.085375   -1.486687   -0.179158
C        2.188671   -0.019225   -0.362432
H        2.328208   -2.087401   -1.058722
H        2.554950   -1.877382    0.727349
H        0.955500   -1.797754   -0.003011
H        2.343466    0.317319   -1.391577
C        2.831176    0.845091    0.691710
H        2.590020    0.513694    1.708032
H        3.926339    0.815755    0.588370
H        2.532630    1.893012    0.579398

29
Ni-I-t_059, G=-901.133819 a.u.
C       -0.767350    2.159730    0.264197
H       -0.726455    3.235824    0.408329
C       -1.878865    1.424728    0.324138
H       -2.821079    1.919548    0.545297
O        0.478848    1.587185    0.032860
C       -2.900619   -0.736973   -1.341606
H       -2.560159   -0.241199   -2.254832
H       -2.917439   -1.817274   -1.518331
H       -3.916300   -0.401984   -1.107705
C        1.490849    2.522937   -0.435658
H        1.254806    2.837412   -1.455405
H        1.519840    3.382545    0.238548
H        2.440606    1.997069   -0.406572
C       -2.540048   -1.147491    1.512878
H       -2.546343   -2.234740    1.385123
H       -1.973424   -0.907225    2.416779
H       -3.571684   -0.801352    1.633388
P       -1.744383   -0.363338    0.045587
Ni       0.539136   -0.393768   -0.184139
C        1.860743   -2.070043   -0.527168
C        2.445178   -0.740513   -0.282096
H        1.971857   -2.457086   -1.542142
H        2.084510   -2.829145    0.227530
H        0.663977   -2.034957   -0.427462
H        2.858511   -0.244797   -1.163797
C        3.177656   -0.477079    1.013661
H        2.672937   -0.936047    1.871645
H        4.194612   -0.894355    0.972607
H        3.285107    0.594082    1.216127

21
Ni-I-t_060, G=-878.421491 a.u.
C       -1.961844    1.524283    0.086588
H       -2.611101    2.394258    0.144602
C       -2.472001    0.319933    0.356236
H       -3.493274    0.097852    0.647718
O       -1.611352   -0.795095    0.365642
C       -2.213341   -2.000043   -0.125125
H       -2.461603   -1.905576   -1.188040
H       -1.490215   -2.803786    0.024418
H       -3.121093   -2.219066    0.449176
S       -0.272336    1.799825   -0.327970
Ni       0.316847   -0.274614   -0.059688
C        2.096520   -1.608636   -0.149472
C        2.169178   -0.110391   -0.351579
H        2.341618   -2.198774   -1.037295
H        2.665192   -1.966358    0.715055
H        1.025453   -1.945125    0.099666
H        2.365568    0.179896   -1.386968
C        2.978346    0.692158    0.649325
H        2.719345    0.431896    1.682543
H        4.059343    0.519713    0.523253
H        2.796091    1.764003    0.523669

25
Ni-I-t_061, G=-918.076991 a.u.
C        2.069832    1.199782   -0.427302
H        2.765547    2.001789   -0.646399
C        2.483164   -0.058231   -0.265003
H        3.524317   -0.360220   -0.329202
O        1.590920   -1.068331    0.009701
C        2.137625   -2.415790    0.027174
H        2.970583   -2.461261    0.733006
H        1.332644   -3.068227    0.360929
H        2.460379   -2.693877   -0.979101
S        0.328422    1.580743   -0.413364
C        0.175734    2.612617    1.105662
H        0.736877    3.536729    0.951161
H       -0.884638    2.848763    1.219531
H        0.545206    2.076626    1.980182
Ni      -0.371967   -0.456349    0.101755
C       -2.160793   -1.633396    0.564070
C       -2.239425   -0.170180    0.244112
H       -2.431219   -1.890841    1.590852
H       -2.673985   -2.277037   -0.155726
H       -1.068503   -2.022454    0.495824
H       -2.442923    0.467585    1.108965
C       -2.954919    0.258675   -1.017698
H       -2.650762   -0.333589   -1.888135
H       -4.041013    0.132584   -0.898442
H       -2.776852    1.315092   -1.242460

21
Ni-I-t_062, G=-1144.333801 a.u.
C       -1.418121    2.041287   -0.086718
H       -1.789248    3.065780   -0.125516
C       -2.368389    0.978815    0.005268
H       -3.428889    1.219150    0.009627
S        0.242584    1.863965   -0.140328
P       -1.750884   -0.592935    0.130983
C       -3.121724   -1.805648    0.189106
H       -4.096649   -1.313042    0.218651
H       -3.065590   -2.451908   -0.695476
H       -3.003506   -2.443517    1.072409
Ni       0.496852   -0.369778   -0.065893
C        2.150941   -1.777391   -0.386855
C        2.402264   -0.308687   -0.357157
H        2.300489   -2.242092   -1.364071
H        2.655696   -2.333178    0.408521
H        1.030659   -2.037924   -0.166079
H        2.579782    0.154057   -1.330235
C        3.192983    0.286944    0.782960
H        2.886911   -0.110005    1.757504
H        4.259277    0.047091    0.653737
H        3.113416    1.378035    0.806831

25
Ni-I-t_063, G=-1246.232610 a.u.
C       -1.265940    2.233781   -0.011813
H       -1.478771    3.296530   -0.013441
C       -2.132936    1.234756    0.104268
H       -3.184781    1.498232    0.212884
P       -1.613084   -0.519326    0.085853
C       -2.631495   -1.269496   -1.256074
H       -2.446203   -2.348150   -1.283256
H       -3.699383   -1.099845   -1.085922
H       -2.347961   -0.845177   -2.223242
C       -2.333132   -1.211089    1.636224
H       -2.140428   -2.288245    1.669217
H       -1.861414   -0.748328    2.507537
H       -3.414258   -1.045470    1.680079
Cl       0.487493    1.947864   -0.195181
Ni       0.656134   -0.326273   -0.152753
C        2.202120   -1.828922   -0.378685
C        2.593234   -0.409447   -0.331833
H        2.333405   -2.321443   -1.344522
H        2.571244   -2.440132    0.449490
H        1.021442   -1.956191   -0.220858
H        2.855782    0.040501   -1.291827
C        3.343738    0.129178    0.861613
H        2.941680   -0.246668    1.809817
H        4.398661   -0.179648    0.811982
H        3.334577    1.223314    0.887229

25
Ni-I-t_064, G=-1184.475240 a.u.
C       -1.148749    2.217816   -0.017726
H       -1.404549    3.278427   -0.012908
C       -2.128335    1.292522    0.100965
H       -3.171870    1.585501    0.203705
P       -1.629045   -0.434773    0.081408
C       -2.633181   -1.234635   -1.255858
H       -2.448432   -2.314308   -1.271138
H       -3.704964   -1.061787   -1.107321
H       -2.338436   -0.817963   -2.223339
C       -2.363363   -1.188779    1.607316
H       -2.178524   -2.268390    1.620963
H       -1.892783   -0.744554    2.489212
H       -3.444131   -1.014999    1.657164
S        0.571226    1.907100   -0.186894
Ni       0.626407   -0.291460   -0.142608
C        2.149982   -1.856580   -0.331584
C        2.533968   -0.409909   -0.338154
H        2.309933   -2.380818   -1.277778
H        2.564540   -2.429646    0.503955
H        0.997644   -2.000406   -0.166747
H        2.825956   -0.027943   -1.318555
C        3.388890    0.113802    0.797956
H        3.022463   -0.229933    1.773005
H        4.435157   -0.218103    0.701793
H        3.389381    1.208368    0.812705

29
Ni-I-t_065, G=-1224.128270 a.u.
C       -1.025492    2.213817   -0.190543
H       -1.129536    3.295807   -0.243228
C       -2.049133    1.392694    0.061846
H       -3.041127    1.812020    0.227728
P       -1.784808   -0.412139    0.137110
C       -2.920545   -1.106340   -1.140981
H       -2.882446   -2.199730   -1.100332
H       -3.952740   -0.783674   -0.971268
H       -2.602560   -0.785365   -2.136845
C       -2.559066   -0.918246    1.733457
H       -2.522604   -2.008757    1.822368
H       -2.007734   -0.484294    2.572355
H       -3.604295   -0.596320    1.784970
S        0.613449    1.612422   -0.613006
C        1.633292    2.567587    0.579208
H        2.677540    2.406908    0.308344
H        1.394545    3.626879    0.457520
H        1.448612    2.245944    1.604680
Ni       0.480526   -0.561646   -0.156930
C        1.672383   -2.371349   -0.311188
C        2.350990   -1.052462   -0.368286
H        1.654208   -2.924331   -1.252742
H        1.982439   -3.006249    0.523842
H        0.518161   -2.264360   -0.073542
H        2.697798   -0.754387   -1.359173
C        3.275807   -0.676522    0.768178
H        2.814315   -0.835224    1.750449
H        4.184889   -1.295115    0.736206
H        3.603325    0.364580    0.703995

17
Ni-I-t_066, G=-1223.521592 a.u.
C       -2.646514   -0.147834    0.197714
H       -3.700307   -0.381392    0.348341
C       -2.357587    1.146161    0.021433
H       -3.020848    1.999073    0.006182
S       -1.551100   -1.504853    0.217284
Cl      -0.648742    1.622259   -0.233887
Ni       0.380763   -0.365530   -0.116707
C        2.335189   -1.268142   -0.287648
C        2.211296    0.209432   -0.343537
H        2.642313   -1.749230   -1.219170
H        2.901281   -1.653438    0.565475
H        1.282957   -1.785729   -0.100396
H        2.342476    0.645917   -1.336517
C        2.779912    1.039722    0.787252
H        2.522362    0.620025    1.767266
H        3.878205    1.095230    0.731921
H        2.402640    2.067595    0.752951

21
Ni-I-t_067, G=-1201.412275 a.u.
C        2.342307    0.750740   -0.475570
C        2.579063   -0.567883   -0.314322
S        0.670896    1.358237   -0.392912
S        1.407159   -1.806865    0.048939
C        0.691802    2.297851    1.190880
H        1.375425    3.144104    1.086910
H       -0.320316    2.667397    1.372823
H        1.012950    1.649408    2.007180
H        3.105271    1.475432   -0.743147
H        3.607025   -0.914284   -0.424355
Ni      -0.436777   -0.481233    0.093983
C       -2.440465   -1.205550    0.543279
C       -2.216267    0.238929    0.226401
H       -2.750050   -1.410845    1.571138
H       -3.081854   -1.732811   -0.169624
H       -1.451044   -1.830048    0.463869
H       -2.314576    0.904518    1.088932
C       -2.827923    0.796393   -1.044194
H       -2.628936    0.147802   -1.906029
H       -3.920710    0.901341   -0.957300
H       -2.423409    1.787683   -1.277199

21
Ni-I-t_068, G=-1263.164865 a.u.
C       -2.413096    0.796396    0.295377
H       -3.483941    0.874080    0.467481
C       -1.734798    1.885514   -0.050908
H       -2.150905    2.877360   -0.181294
S       -1.665179   -0.782495    0.630911
C       -2.524331   -1.863261   -0.587721
H       -2.137109   -2.871924   -0.426481
H       -3.595189   -1.852661   -0.375001
H       -2.325229   -1.536002   -1.608571
Cl       0.010292    1.857302   -0.350956
Ni       0.516058   -0.332951   -0.029221
C        2.204352   -1.686833   -0.206596
C        2.405788   -0.233233   -0.398590
H        2.330551   -2.296387   -1.104184
H        2.723447   -2.113305    0.656096
H        1.079407   -1.927193    0.077314
H        2.523729    0.091200   -1.435310
C        3.194259    0.557912    0.615196
H        2.936828    0.289321    1.646176
H        4.268980    0.359153    0.486416
H        3.054659    1.635819    0.486683

23
Ni-I-t_069, G=-1078.520929 a.u.
C       -1.384123    0.719467   -0.104074
C       -1.723344   -0.613394    0.075646
C       -3.063490   -0.973728    0.179096
C       -4.033952    0.028257    0.097120
C       -3.670088    1.364950   -0.084932
C       -2.323947    1.727655   -0.188790
H       -3.338803   -2.013470    0.319833
H       -5.081179   -0.243824    0.176462
H       -4.432475    2.134145   -0.147625
H       -2.009373    2.755960   -0.330903
F       -0.032099    1.056595   -0.204527
Cl      -0.443399   -1.831626    0.169912
Ni       1.392447   -0.339932   -0.123323
C        3.535087   -0.623071   -0.238092
C        2.943883    0.732509   -0.329918
H        4.013820   -0.985578   -1.150810
H        4.147665   -0.802905    0.649213
H        2.687377   -1.436555   -0.097422
H        2.896711    1.161371   -1.335021
C        3.121079    1.731323    0.782368
H        3.087457    1.265341    1.773321
H        4.098285    2.228613    0.686040
H        2.362040    2.519478    0.731648

25
Ni-I-t_070, G=-1055.214651 a.u.
C       -3.729439    1.320690   -0.039551
C       -4.441394    0.103806    0.099887
C       -3.922198   -1.169537    0.194577
C       -2.371308    1.551988   -0.116660
C       -2.561476   -1.551584    0.173828
C       -1.263085    0.650614   -0.081270
C       -1.450798   -0.757556    0.054680
H       -4.347487    2.213311   -0.095100
H       -5.523902    0.190944    0.136142
H       -4.630896   -1.986079    0.297920
H       -2.078198    2.593378   -0.223383
H       -2.348639   -2.613972    0.262787
F       -0.276996   -1.480422    0.071839
S        0.308325    1.330550   -0.206596
Ni       1.586044   -0.428315   -0.110260
C        3.658095   -1.154863   -0.187376
C        3.310236    0.306700   -0.280697
H        4.112177   -1.566132   -1.092386
H        4.240380   -1.414243    0.700874
H        2.716862   -1.811547   -0.068155
H        3.396245    0.730069   -1.284773
C        3.760535    1.238569    0.818776
H        3.570692    0.827078    1.816065
H        4.842669    1.420101    0.736150
H        3.265621    2.211936    0.742959

23
Ni-I-t_071, G=-1016.761835 a.u.
C       -1.392049    0.695084   -0.116205
C       -1.633150   -0.662611    0.079370
C       -2.996450   -1.001878    0.205934
C       -3.995958   -0.033131    0.135454
C       -3.681577    1.315709   -0.063877
C       -2.342562    1.693146   -0.193836
H       -3.252877   -2.045595    0.360629
H       -5.034973   -0.334490    0.237365
H       -4.463046    2.067030   -0.118347
H       -2.041770    2.724050   -0.350125
F       -0.041320    1.093265   -0.249560
S       -0.329081   -1.851506    0.160349
Ni       1.316934   -0.334472   -0.133689
C        3.446513   -0.639972   -0.212525
C        2.908673    0.730884   -0.324261
H        3.921317   -1.039831   -1.111474
H        4.043044   -0.841919    0.681608
H        2.561001   -1.436582   -0.062943
H        2.931313    1.162819   -1.328055
C        3.116769    1.723418    0.797013
H        3.014642    1.250164    1.781152
H        4.116855    2.181820    0.754276
H        2.386259    2.538565    0.737258

27
Ni-I-t_072, G=-1056.415406 a.u.
C        1.340987   -0.913416    0.028156
C        1.673785    0.423027   -0.164751
C        3.034507    0.738372   -0.277704
C        3.995589   -0.268006   -0.172381
C        3.611891   -1.596918    0.029194
C        2.259794   -1.938771    0.128955
H        3.331280    1.767789   -0.453875
H        5.047033   -0.014540   -0.258986
H        4.362792   -2.376905    0.102119
H        1.930326   -2.961443    0.276903
F       -0.016133   -1.248507    0.120131
S        0.392860    1.671110   -0.318526
C        0.411188    2.443810    1.356444
H        1.376937    2.928505    1.509888
H       -0.377452    3.200287    1.356343
H        0.225127    1.702615    2.134817
Ni      -1.382131    0.164720   -0.274812
C       -3.508643    0.365947   -0.629306
C       -2.934218   -0.951318   -0.296872
H       -3.895775    0.469237   -1.645483
H       -4.191074    0.782061    0.116488
H       -2.654259    1.200925   -0.637960
H       -2.810427   -1.641263   -1.136068
C       -3.204952   -1.603958    1.033957
H       -3.250256   -0.877617    1.853430
H       -4.171237   -2.129804    1.009631
H       -2.443481   -2.355827    1.268571

29
Ni-I-t_073, G=-1111.999959 a.u.
C        4.425963   -0.305163    0.107579
C        3.761269   -1.492031   -0.009809
C        2.351627   -1.695250   -0.092818
C        3.849139    0.998412    0.173077
C        1.331392   -0.790702   -0.076235
C        2.543246    1.401870    0.140748
C        1.294622    0.665032    0.029572
H        5.510522   -0.346107    0.156659
H        4.356240   -2.400046   -0.046576
H        2.050084   -2.735543   -0.183323
H        4.569784    1.807748    0.263909
H        2.411452    2.474369    0.209723
N        0.124766    1.276560    0.020597
C        0.079837    2.740508    0.131893
H        0.591587    3.228004   -0.707554
H       -0.959354    3.067113    0.120747
H        0.528227    3.091382    1.069880
Cl      -0.284701   -1.551465   -0.210842
Ni      -1.551775    0.268721   -0.138896
C       -3.619964    0.923727   -0.277521
C       -3.296321   -0.524476   -0.261851
H       -4.021047    1.303791   -1.219779
H       -4.199832    1.276966    0.579746
H       -2.639190    1.568934   -0.165584
H       -3.393339   -1.028950   -1.226515
C       -3.705611   -1.361535    0.929186
H       -3.473853   -0.868388    1.880780
H       -4.790016   -1.545840    0.914177
H       -3.216198   -2.340988    0.920007

29
Ni-I-t_074, G=-751.637539 a.u.
C        4.242706   -0.593447    0.060212
C        3.480938   -1.718713   -0.085164
C        2.057962   -1.796592   -0.160181
C        3.790330    0.758432    0.169944
C        1.155036   -0.789317   -0.106832
C        2.528902    1.289124    0.159677
C        1.232635    0.653102    0.033379
H        5.319677   -0.730716    0.098338
H        3.998880   -2.670772   -0.152779
H        1.626435   -2.787602   -0.275796
H        4.587187    1.490221    0.280159
H        2.486322    2.367088    0.262339
N        0.089260    1.308561    0.037548
C        0.090207    2.767109    0.175804
H        0.629659    3.251511   -0.648148
H       -0.938912    3.125025    0.159086
H        0.542307    3.083751    1.124442
F       -0.167112   -1.227010   -0.211384
Ni      -1.535651    0.229152   -0.148892
C       -3.661313    0.616140   -0.245670
C       -3.155967   -0.769772   -0.296015
H       -4.122056    0.988099   -1.163476
H       -4.248840    0.873324    0.639717
H       -2.748893    1.379794   -0.133025
H       -3.176667   -1.242320   -1.282062
C       -3.381836   -1.710058    0.863334
H       -3.275139   -1.206855    1.831631
H       -4.395911   -2.135152    0.826953
H       -2.684234   -2.554531    0.830292

37
Ni-I-t_075, G=-786.317372 a.u.
C        3.479466   -1.447905   -0.689462
C        2.091000   -1.606227   -0.372370
C        1.156894   -0.690991    0.017492
C        4.280900   -0.366205   -0.470461
C        1.341124    0.759396    0.163783
C        3.894304    0.876555    0.120742
C        2.646685    1.350696    0.402105
H        3.951446   -2.333985   -1.105684
H        1.746119   -2.627301   -0.485993
H        5.331762   -0.465228   -0.728350
H        4.714110    1.551837    0.355374
C        0.296984    2.930095    0.295712
H        0.986063    3.390232   -0.423238
H       -0.697736    3.345035    0.130017
H        0.611138    3.216161    1.308542
H        2.613507    2.345409    0.834195
C       -0.626593   -2.397860   -0.334426
H       -0.468207   -2.329858   -1.411872
H       -0.068321   -3.248588    0.073465
H       -1.683599   -2.562290   -0.135563
C       -0.378070   -1.263110    1.803576
H       -0.100033   -0.330203    2.295077
H       -1.419444   -1.494523    2.032052
H        0.266181   -2.073755    2.164452
N        0.240942    1.476450    0.139289
N       -0.227776   -1.117998    0.312833
Ni      -1.363464    0.421100   -0.196850
C       -3.278686    1.144951   -0.932098
C       -3.083946   -0.302238   -0.613549
H       -3.414625    1.373245   -1.991838
H       -4.028252    1.654019   -0.319255
H       -2.318424    1.764662   -0.679709
H       -3.039158   -0.947339   -1.495317
C       -3.903403   -0.885973    0.521784
H       -3.876047   -0.254839    1.418616
H       -4.959161   -0.990234    0.232033
H       -3.562464   -1.889540    0.802971

27
Ni-I-t_076, G=-688.355865 a.u.
C        3.537889   -1.419908   -0.035569
C        2.256832   -1.864958   -0.146136
C        1.187565   -0.905863   -0.112245
C        1.512839    0.559952    0.046941
C        2.905886    0.950564    0.156825
C        3.863105   -0.009579    0.116045
H        4.358454   -2.131117   -0.060316
H        2.005021   -2.913496   -0.260692
H        3.177292    1.992896    0.270398
H        4.909644    0.266660    0.197759
O       -0.021497   -1.229316   -0.209802
N        0.448224    1.309072    0.066561
C        0.499186    2.756380    0.208293
H        0.009052    3.201469   -0.665240
H       -0.090945    3.033420    1.089285
H        1.505324    3.167729    0.304713
Ni      -1.225831    0.241081   -0.136047
C       -3.343817    0.719923   -0.237579
C       -2.874568   -0.685657   -0.321384
H       -3.793235    1.120154   -1.149325
H       -3.940174    0.958940    0.646961
H       -2.424665    1.454829   -0.097895
H       -2.888021   -1.125421   -1.321876
C       -3.164563   -1.658317    0.795785
H       -3.074620   -1.194970    1.785045
H       -4.189437   -2.047807    0.707832
H       -2.488147   -2.517755    0.749288

29
Ni-I-t_077, G=-727.270778 a.u.
C        3.363361   -1.757555   -0.080214
C        1.970730   -1.820847   -0.157243
C        0.993704   -0.810658   -0.114759
C        4.194282   -0.653571    0.063936
C        1.231324    0.647909    0.029942
C        3.788100    0.684169    0.166789
C        2.520109    1.243984    0.153042
H        3.864718   -2.722180   -0.143452
H        1.534323   -2.810177   -0.270800
H        5.264068   -0.842330    0.101349
H        4.596464    1.406208    0.275582
O       -0.243411   -1.176878   -0.210843
N        0.098043    1.347167    0.033426
H        2.510119    2.324339    0.252956
C        0.140453    2.793280    0.166464
H        0.603149    3.111296    1.113607
H        0.699716    3.270860   -0.652834
H       -0.878886    3.185586    0.146045
Ni      -1.466911    0.213826   -0.147051
C       -3.596653    0.648491   -0.203453
C       -3.093653   -0.754172   -0.302630
H       -4.091127    1.037168   -1.098176
H       -4.186889    0.867945    0.691835
H       -2.702025    1.404791   -0.085720
H       -3.176131   -1.193039   -1.300503
C       -3.394447   -1.731455    0.814279
H       -3.282254   -1.266463    1.801773
H       -4.419146   -2.131648    0.752724
H       -2.705469   -2.582083    0.768878

33
Ni-I-t_078, G=-766.902619 a.u.
C        3.516346   -1.558085    0.259522
C        2.112245   -1.670682    0.043480
C        1.156188   -0.704198   -0.106362
C        4.286424   -0.429318    0.302322
C        1.279004    0.756505   -0.034107
C        3.837149    0.911213    0.143570
C        2.569420    1.407413   -0.000557
H        4.028062   -2.508007    0.387657
H        1.762696   -2.695675    0.008994
H        5.353521   -0.561956    0.455901
H        4.623542    1.662510    0.147023
O       -0.164352   -1.076671   -0.333382
N        0.147333    1.433615   -0.043204
H        2.517645    2.484989   -0.100647
C        0.165761    2.895994    0.022600
H       -0.859279    3.263206    0.075537
H        0.699872    3.257339    0.910355
H        0.632519    3.336083   -0.868493
C       -0.481673   -2.446227   -0.692188
H       -0.365132   -3.098738    0.176503
H       -1.518486   -2.431139   -1.014623
H        0.164523   -2.764115   -1.513427
Ni      -1.472969    0.363468   -0.134219
C       -3.552795    0.957841   -0.084820
C       -3.190657   -0.481272   -0.114139
H       -4.035050    1.341400   -0.986615
H       -4.068090    1.292083    0.820071
H       -2.579171    1.628935   -0.039431
H       -3.389651   -0.977076   -1.069154
C       -3.484497   -1.330957    1.104549
H       -3.200267   -0.825953    2.035360
H       -4.558053   -1.560069    1.173002
H       -2.960082   -2.292216    1.066391

37
Ni-I-t_079, G=-1072.959451 a.u.
C       -3.755794    1.249709   -0.607469
C       -2.361613    1.476613   -0.365656
C       -1.355373    0.611624   -0.034453
C       -4.467898    0.113989   -0.355350
C       -1.425872   -0.845818    0.139880
C       -3.972089   -1.104276    0.209807
C       -2.689407   -1.509736    0.434423
H       -4.305085    2.106850   -0.988335
H       -2.071092    2.517420   -0.491673
H       -5.536113    0.142193   -0.553764
H       -4.739856   -1.823744    0.486157
C       -0.305181   -2.972247    0.297797
H       -1.006720   -3.465417   -0.386060
H        0.690952   -3.370258    0.103405
H       -0.573593   -3.243335    1.327785
H       -2.591828   -2.494159    0.878833
C        0.578957    2.700508   -0.928423
H        0.389571    2.419952   -1.968196
H       -0.079153    3.528197   -0.645705
H        1.614863    3.044809   -0.848611
C        0.445741    1.915664    1.877911
H        0.227748    1.121730    2.597474
H        1.453321    2.293898    2.075832
H       -0.275703    2.728899    2.007375
N       -0.288227   -1.517012    0.107638
P        0.378037    1.237203    0.164593
Ni       1.422057   -0.589085   -0.185485
C        3.387424   -1.432165   -0.781682
C        3.184180    0.043145   -0.539971
H        3.623052   -1.690407   -1.817110
H        4.099165   -1.899415   -0.094702
H        2.424492   -2.035795   -0.589508
H        3.214098    0.637975   -1.456849
C        3.971172    0.672100    0.596524
H        3.837786    0.130842    1.540970
H        5.047963    0.674562    0.373180
H        3.680091    1.715946    0.760691

27
Ni-I-t_080, G=-1011.327310 a.u.
C        1.431557   -0.879097   -0.064123
C        1.559272    0.603920    0.055274
C        2.898618    1.163898    0.136794
C        3.982028    0.346250    0.108323
C        3.841197   -1.086040   -0.000733
C        2.611387   -1.677772   -0.086285
H        3.034169    2.234954    0.209914
H        4.980264    0.768715    0.165275
H        4.737261   -1.699130   -0.017106
H        2.510678   -2.754601   -0.171756
N        0.436063    1.277339    0.075922
C        0.391240    2.728113    0.208310
H        1.347256    3.198754    0.440051
H        0.003158    3.148323   -0.728239
H       -0.325179    2.975438    0.999384
S       -0.096503   -1.576798   -0.160226
Ni      -1.256975    0.275217   -0.116346
C       -3.340343    0.958164   -0.372355
C       -2.992707   -0.496894   -0.309388
H       -3.710410    1.296046   -1.343132
H       -3.985589    1.300757    0.441621
H       -2.399468    1.628088   -0.223762
H       -3.046560   -1.019872   -1.267312
C       -3.480413   -1.312186    0.869021
H       -3.297210   -0.810793    1.826556
H       -4.565093   -1.476888    0.789738
H       -3.007394   -2.298609    0.899587

29
Ni-I-t_081, G=-1050.245123 a.u.
C        4.415313   -0.333108    0.106595
C        3.711401   -1.514466   -0.016746
C        2.321222   -1.713095   -0.096427
C        3.859422    0.957830    0.180374
C        1.245356   -0.827776   -0.081390
C        2.542477    1.368042    0.147465
C        1.306477    0.644643    0.027740
H        5.499378   -0.399983    0.152860
H        4.303252   -2.427014   -0.058405
H        2.023337   -2.755485   -0.188288
H        4.581136    1.767313    0.279453
H        2.423805    2.442206    0.226707
N        0.135965    1.277254    0.011111
C        0.108964    2.733193    0.110900
H        0.648309    3.217974   -0.716310
H       -0.926773    3.075482    0.073304
H        0.543279    3.094785    1.054848
S       -0.338787   -1.543038   -0.207471
Ni      -1.508014    0.256141   -0.134606
C       -3.612075    0.946896   -0.237253
C       -3.245802   -0.514353   -0.266556
H       -4.051870    1.329306   -1.162920
H       -4.221747    1.240093    0.623920
H       -2.673840    1.610755   -0.110582
H       -3.396664   -0.980617   -1.243891
C       -3.732450   -1.381152    0.880567
H       -3.509733   -0.927150    1.854171
H       -4.820932   -1.547670    0.835189
H       -3.249539   -2.364044    0.859046

33
Ni-I-t_082, G=-1089.893395 a.u.
C       -4.356860   -0.219355   -0.586954
C       -3.646027   -1.373822   -0.740394
C       -2.267475   -1.596292   -0.427746
C       -3.875550    1.027248   -0.075181
C       -1.285459   -0.719669   -0.056745
C       -2.603469    1.431833    0.207680
C       -1.328834    0.741346    0.062076
H       -5.413596   -0.249433   -0.838865
H       -4.181686   -2.245722   -1.105768
H       -1.952147   -2.633453   -0.519867
H       -4.646072    1.774620    0.100484
H       -2.522002    2.443544    0.589438
N       -0.182347    1.389809    0.101276
C       -0.184580    2.853670    0.205190
H       -0.527925    3.188807    1.193235
H        0.831768    3.222572    0.067367
H       -0.818618    3.317077   -0.560124
S        0.349985   -1.463557    0.210884
C        0.298078   -1.769879    2.029545
H        1.287171   -2.138325    2.310625
H        0.072173   -0.851032    2.572182
H       -0.451589   -2.536996    2.233070
Ni       1.502811    0.382221    0.025390
C        3.562031    1.114694   -0.131535
C        3.263620   -0.350905   -0.123667
H        4.094543    1.481828    0.748873
H        4.025758    1.477518   -1.053456
H        2.580463    1.744325   -0.106320
H        3.554294   -0.861666    0.798534
C        3.550580   -1.149539   -1.378968
H        3.154355   -0.660544   -2.277055
H        4.634225   -1.268277   -1.524425
H        3.120535   -2.154751   -1.321717

27
Ni-I-t_083, G=-1073.536437 a.u.
C        1.545780   -0.825916   -0.067707
C        1.522136    0.587108    0.043872
C        2.821089    1.163531    0.170664
C        3.973499    0.384560    0.181008
C        3.924464   -1.008537    0.067518
C        2.675070   -1.622686   -0.059843
H        2.909846    2.240035    0.261383
H        4.936347    0.880392    0.280414
H        4.829382   -1.607231    0.076667
H        2.583540   -2.700826   -0.151980
N        0.344897    1.267913    0.026051
C        0.429518    2.713293    0.141816
H        1.006670    3.172202   -0.678763
H       -0.575108    3.145080    0.113290
H        0.897488    3.036667    1.087078
Cl      -0.068588   -1.606370   -0.234403
Ni      -1.278506    0.266406   -0.145320
C       -3.316691    1.002941   -0.265076
C       -3.051179   -0.463133   -0.266903
H       -3.713246    1.409364   -1.198882
H       -3.886479    1.368827    0.594698
H       -2.316090    1.612518   -0.148427
H       -3.209469   -0.949620   -1.233084
C       -3.519685   -1.284628    0.917689
H       -3.248730   -0.812516    1.870350
H       -4.613318   -1.414767    0.915721
H       -3.074942   -2.285798    0.904776

35
Ni-I-t_084, G=-747.849608 a.u.
C       -2.895720   -0.908088    0.217526
C       -1.582688   -0.484229    0.055944
C       -1.243353    0.890219   -0.078705
C       -2.323432    1.813609   -0.023922
C       -3.634237    1.376059    0.142414
C       -3.942310    0.018305    0.264055
H       -3.115002   -1.969749    0.309916
H       -2.124076    2.875890   -0.107853
H       -4.432290    2.114591    0.180628
H       -4.967252   -0.314481    0.395051
C        0.398203    2.615943   -0.442081
H        1.458381    2.716828   -0.676726
H       -0.167888    3.063253   -1.276449
H        0.190995    3.228707    0.453259
C       -0.370332   -2.254221    1.223036
H        0.514178   -2.898033    1.173140
H       -0.287598   -1.594681    2.089401
H       -1.257027   -2.891100    1.345248
N        0.068314    1.220116   -0.256960
N       -0.454354   -1.428181   -0.006728
C       -0.557846   -2.298546   -1.205060
H        0.322797   -2.946769   -1.266673
H       -1.456800   -2.929046   -1.166924
H       -0.603934   -1.669247   -2.096037
Ni       1.211179   -0.233484   -0.150990
C        3.286603   -0.954209   -0.218901
C        2.950185    0.514718   -0.195062
H        3.723956   -1.313122   -1.154947
H        3.879236   -1.300183    0.634776
H        2.327903   -1.599205   -0.122438
H        3.152150    1.021950   -1.143020
C        3.416749    1.309008    1.012098
H        3.182580    0.793282    1.951570
H        4.504935    1.482876    0.994495
H        2.933093    2.290856    1.049070

29
Ni-I-t_085, G=-727.270778 a.u.
C        3.363361   -1.757555   -0.080214
C        1.970730   -1.820847   -0.157243
C        0.993704   -0.810658   -0.114759
C        4.194282   -0.653571    0.063936
C        1.231324    0.647909    0.029942
C        3.788100    0.684169    0.166789
C        2.520109    1.243984    0.153042
H        3.864718   -2.722180   -0.143452
H        1.534323   -2.810177   -0.270800
H        5.264068   -0.842330    0.101349
H        4.596464    1.406208    0.275582
O       -0.243411   -1.176878   -0.210843
N        0.098043    1.347167    0.033426
C        0.140453    2.793280    0.166464
H        0.699716    3.270860   -0.652834
H       -0.878886    3.185586    0.146044
H        0.603149    3.111296    1.113608
H        2.510119    2.324339    0.252956
Ni      -1.466911    0.213826   -0.147051
C       -3.596653    0.648491   -0.203453
C       -3.093653   -0.754172   -0.302630
H       -4.091127    1.037168   -1.098176
H       -4.186889    0.867945    0.691835
H       -2.702025    1.404791   -0.085720
H       -3.176131   -1.193039   -1.300503
C       -3.394447   -1.731455    0.814279
H       -3.282254   -1.266463    1.801773
H       -4.419146   -2.131648    0.752724
H       -2.705469   -2.582083    0.768878

31
Ni-I-t_086, G=-728.425860 a.u.
C        2.441138   -1.616275    0.005008
C        1.375978   -0.737338   -0.034380
C        1.510108    0.675642    0.042395
C        2.837541    1.154805    0.162184
C        3.922634    0.276364    0.201352
C        3.743847   -1.103012    0.124507
H        2.286907   -2.688464   -0.053729
H        3.012043    2.223451    0.222796
H        4.926323    0.685113    0.293251
H        4.590422   -1.781583    0.155063
C        0.508460    2.857494    0.056587
H       -0.477958    3.328634   -0.000056
H        0.981206    3.197605    0.994668
H        1.114502    3.262829   -0.772567
C       -0.237905   -2.521697   -0.435636
H       -1.311870   -2.609474   -0.581856
H        0.294231   -2.822034   -1.344568
H        0.078351   -3.149253    0.404478
N        0.368371    1.418345   -0.006894
O        0.026079   -1.147130   -0.149806
Ni      -1.202827    0.351096   -0.143030
C       -3.247712    1.029493   -0.286268
C       -2.956118   -0.430609   -0.210248
H       -3.646381    1.381484   -1.241053
H       -3.825455    1.434524    0.550635
H       -2.257161    1.666340   -0.195763
H       -3.138861   -0.968851   -1.145686
C       -3.417065   -1.182535    1.024911
H       -3.165521   -0.639002    1.944124
H       -4.506431   -1.345828    1.027699
H       -2.947869   -2.171535    1.091635

35
Ni-I-t_087, G=-1034.479947 a.u.
C        3.067670    0.441725    0.245352
C        1.698745    0.230563    0.059847
C        1.154193   -1.086187   -0.095533
C        2.094509   -2.157709   -0.030837
C        3.450269   -1.919858    0.157619
C        3.963433   -0.624073    0.296061
H        3.440660    1.459482    0.353870
H        1.753691   -3.181878   -0.120842
H        4.126362   -2.771553    0.201620
H        5.025560   -0.454782    0.444039
C       -0.625615   -2.626759   -0.546080
H       -1.675098   -2.636303   -0.836483
H       -0.056476   -3.097331   -1.364285
H       -0.515255   -3.278088    0.339007
C        0.713266    2.599346    1.479447
H        0.031254    3.456264    1.454114
H        0.493701    2.005316    2.371344
H        1.742123    2.969215    1.548203
N       -0.188136   -1.262959   -0.305593
C        0.994890    2.682976   -1.389620
H        0.318863    3.543140   -1.446890
H        2.017433    3.044521   -1.235602
H        0.952224    2.142225   -2.339467
P        0.469935    1.546470   -0.024539
Ni      -1.356954    0.211640   -0.183684
C       -3.437421    0.854630   -0.183244
C       -3.100402   -0.598847   -0.147342
H       -3.906153    1.201487   -1.108081
H       -3.984096    1.223476    0.690756
H       -2.467139    1.521398   -0.139678
H       -3.308567   -1.126059   -1.081618
C       -3.474091   -1.383200    1.095454
H       -3.205318   -0.841550    2.010611
H       -4.556282   -1.586772    1.139984
H       -2.961527   -2.350108    1.123058

29
Ni-I-t_088, G=-1050.245123 a.u.
C        3.859422    0.957830    0.180374
C        4.415313   -0.333108    0.106596
C        3.711402   -1.514466   -0.016745
C        2.542477    1.368042    0.147465
C        2.321222   -1.713095   -0.096426
C        1.306477    0.644643    0.027740
C        1.245356   -0.827776   -0.081390
H        4.581136    1.767313    0.279453
H        5.499378   -0.399982    0.152861
H        4.303252   -2.427014   -0.058404
H        2.423805    2.442206    0.226706
H        2.023337   -2.755485   -0.188288
S       -0.338787   -1.543038   -0.207472
N        0.135965    1.277254    0.011111
C        0.108964    2.733193    0.110900
H        0.648308    3.217974   -0.716311
H       -0.926773    3.075482    0.073305
H        0.543280    3.094785    1.054847
Ni      -1.508014    0.256141   -0.134606
C       -3.612074    0.946896   -0.237252
C       -3.245802   -0.514353   -0.266555
H       -4.051871    1.329306   -1.162918
H       -4.221744    1.240094    0.623922
H       -2.673838    1.610754   -0.110584
H       -3.396665   -0.980616   -1.243891
C       -3.732450   -1.381152    0.880568
H       -3.509733   -0.927150    1.854172
H       -4.820933   -1.547669    0.835190
H       -3.249541   -2.364044    0.859046

31
Ni-I-t_089, G=-1051.425636 a.u.
C       -1.519337   -0.708044   -0.177884
C       -1.544957    0.713052   -0.032929
C       -2.844369    1.300276   -0.074405
C       -3.983240    0.526176   -0.260516
C       -3.917772   -0.864503   -0.419511
C       -2.664333   -1.474649   -0.383595
H       -2.947891    2.373856    0.035398
H       -4.951280    1.022182   -0.289855
H       -4.816066   -1.453453   -0.575178
H       -2.571249   -2.550615   -0.515194
N       -0.377450    1.391826    0.123961
C       -0.469375    2.832806    0.275731
H       -1.067512    3.131616    1.153636
H        0.531425    3.254829    0.408336
H       -0.919020    3.326089   -0.603232
S        0.097172   -1.474560   -0.121931
C        0.140289   -2.141901    1.596058
H       -0.583834   -2.956421    1.670899
H        1.147209   -2.524986    1.780034
H       -0.102457   -1.353797    2.310265
Ni       1.252676    0.382446    0.068183
C        3.303680    1.142749    0.225856
C        3.034134   -0.319999    0.021557
H        3.740209    1.402100    1.194163
H        3.861427    1.619952   -0.586569
H        2.316574    1.759742    0.225309
H        3.265807   -0.933285    0.898313
C        3.503273   -0.945524   -1.279880
H        3.186126   -0.354858   -2.148519
H        4.600807   -1.029309   -1.323786
H        3.094245   -1.954601   -1.402881

31
Ni-I-t_090, G=-1113.208450 a.u.
C        1.496750   -0.946303   -0.079482
C        1.594276    0.439620    0.050466
C        2.881134    0.978705    0.178822
C        4.006482    0.156045    0.175499
C        3.869033   -1.226819    0.042886
C        2.600574   -1.791557   -0.086848
H        3.008400    2.051620    0.282066
H        4.992067    0.598740    0.276455
H        4.743153   -1.869813    0.039704
H        2.471072   -2.863470   -0.191095
N        0.396826    1.291519    0.049643
C        0.447613    2.244929   -1.104074
H       -0.458618    2.855373   -1.101155
H        1.316513    2.909381   -1.037441
H        0.501405    1.680138   -2.037076
C        0.303640    2.050178    1.337222
H       -0.605499    2.656215    1.327509
H        0.260557    1.344820    2.169694
H        1.164026    2.714617    1.475684
Cl      -0.120429   -1.684032   -0.244925
Ni      -1.328858    0.182000   -0.139115
C       -3.388885    0.873796   -0.264976
C       -3.081550   -0.579545   -0.289626
H       -3.781729    1.284226   -1.198031
H       -3.971686    1.206586    0.598476
H       -2.402517    1.505316   -0.127317
H       -3.172450   -1.053840   -1.269989
C       -3.508986   -1.447505    0.871536
H       -3.288163   -0.983867    1.840301
H       -4.594139   -1.624384    0.835645
H       -3.025327   -2.429011    0.839469

31
Ni-I-t_091, G=-752.843787 a.u.
C        1.294638   -0.985402   -0.123447
C        1.529092    0.372978    0.045170
C        2.864814    0.771681    0.174584
C        3.888681   -0.176045    0.131600
C        3.598382   -1.532391   -0.040882
C        2.274195   -1.957129   -0.172642
H        3.108485    1.820911    0.308521
H        4.919239    0.147882    0.233262
H        4.398956   -2.263962   -0.073780
H        2.008368   -2.999775   -0.308277
N        0.389510    1.293772    0.075983
C        0.479387    2.276148   -1.048340
H       -0.402011    2.921525   -1.025235
H        1.375706    2.901207   -0.961046
H        0.510622    1.738713   -1.998393
C        0.333336    2.017275    1.383665
H       -0.549452    2.661061    1.393677
H        0.262835    1.292213    2.197124
H        1.223500    2.638985    1.534697
F       -0.041047   -1.387103   -0.252591
Ni      -1.295184    0.137494   -0.151772
C       -3.408300    0.599024   -0.242846
C       -2.944644   -0.801448   -0.333719
H       -3.854677    1.011148   -1.150668
H       -3.993926    0.844735    0.647084
H       -2.475042    1.330718   -0.102903
H       -2.969163   -1.240886   -1.334685
C       -3.207887   -1.771775    0.791684
H       -3.103448   -1.303606    1.777536
H       -4.231515   -2.169453    0.726453
H       -2.530646   -2.631213    0.738744

33
Ni-I-t_092, G=-766.922361 a.u.
C        3.335748   -1.921428   -0.106733
C        1.968262   -1.956186   -0.178255
C        0.992213   -0.897004   -0.120865
C        4.203495   -0.805933    0.047699
C        1.308814    0.514966    0.034818
C        3.852000    0.515758    0.161929
C        2.550748    1.088207    0.154137
H        3.830316   -2.887075   -0.178720
H        1.500331   -2.929776   -0.299136
H        5.265801   -1.033239    0.077796
H        4.664478    1.228667    0.273272
O       -0.227106   -1.252161   -0.215636
N        0.117334    1.380334    0.060445
C        0.121444    2.342150   -1.081682
H        0.190113    1.790623   -2.021804
H       -0.814013    2.906039   -1.066020
H        0.955986    3.051901   -1.017526
H        2.553525    2.170388    0.261911
C        0.003355    2.110572    1.357671
H       -0.932734    2.673573    1.359618
H       -0.010502    1.392013    2.179976
H        0.831941    2.814437    1.507227
Ni      -1.505683    0.101369   -0.145348
C       -3.645485    0.449616   -0.233339
C       -3.086301   -0.927284   -0.324221
H       -4.130737    0.820994   -1.139199
H       -4.254524    0.645569    0.653439
H       -2.777026    1.239092   -0.097456
H       -3.099060   -1.364415   -1.325600
C       -3.336974   -1.920067    0.786738
H       -3.275421   -1.456282    1.778265
H       -4.337295   -2.367978    0.694669
H       -2.610454   -2.738108    0.743628

31
Ni-I-t_093, G=-728.461769 a.u.
C        3.506746   -1.600592   -0.039810
C        2.174244   -1.976729   -0.162296
C        1.144890   -1.007850   -0.123506
C        1.527741    0.344044    0.041870
C        2.867506    0.713815    0.163805
C        3.868786   -0.256560    0.123939
H        4.279467   -2.365357   -0.072515
H        1.889554   -3.017021   -0.289866
H        3.136472    1.760527    0.290011
H        4.912086    0.029169    0.218596
O       -0.127879   -1.349234   -0.236591
N        0.421826    1.314764    0.074057
C        0.374933    2.038820    1.368147
H        1.278201    2.644530    1.525336
H       -0.497110    2.700820    1.385042
H        0.291613    1.313012    2.179731
C        0.517181    2.278890   -1.049718
H        1.425919    2.892638   -0.979038
H        0.536705    1.726993   -1.991740
H       -0.354464    2.941618   -1.037651
Ni      -1.235413    0.111725   -0.150373
C       -3.356165    0.649077   -0.204233
C       -2.894235   -0.770428   -0.340111
H       -3.841575    1.071389   -1.089087
H       -3.945557    0.857124    0.694494
H       -2.443197    1.368734   -0.067775
H       -2.978838   -1.175030   -1.351914
C       -3.240207   -1.773107    0.739604
H       -3.145818   -1.339800    1.743151
H       -4.269289   -2.153211    0.638687
H       -2.560877   -2.630196    0.683158

35
Ni-I-t_094, G=-768.110428 a.u.
C       -2.360039    1.789294    0.009966
C       -1.319001    0.866085   -0.058132
C       -1.560204   -0.508626    0.053537
C       -2.872246   -0.952025    0.228079
C       -3.925174   -0.039302    0.296477
C       -3.665624    1.325779    0.188512
H       -2.175027    2.853370   -0.067665
H       -3.078366   -2.014606    0.310445
H       -4.940589   -0.395728    0.433974
H       -4.477737    2.043602    0.243529
C       -0.521708   -2.277507   -1.254714
H        0.357808   -2.923475   -1.317469
H       -1.419778   -2.905830   -1.226903
H       -0.563995   -1.636763   -2.137928
C        0.303613    2.619558   -0.563088
H        1.366225    2.665401   -0.782914
H       -0.276984    2.911729   -1.441535
H        0.065382    3.258961    0.290493
N       -0.418790   -1.426866   -0.030019
C       -0.337312   -2.289778    1.186809
H       -1.219344   -2.933197    1.283201
H        0.548601   -2.925721    1.114375
H       -0.259549   -1.658401    2.074408
O        0.018175    1.238636   -0.235742
Ni       1.251068   -0.252903   -0.140993
C        3.317874   -0.900286   -0.200309
C        2.985787    0.547717   -0.162163
H        3.751900   -1.259006   -1.136263
H        3.868937   -1.274863    0.666984
H        2.333999   -1.552044   -0.132210
H        3.147905    1.074944   -1.106628
C        3.347650    1.344810    1.072773
H        3.105998    0.806084    1.996503
H        4.426005    1.560184    1.093739
H        2.833122    2.311285    1.099253

39
Ni-I-t_095, G=-1074.159300 a.u.
C        1.284417   -1.024278   -0.048653
C        1.747620    0.300709   -0.012017
C        3.128184    0.550944   -0.062567
C        4.041307   -0.495724   -0.147713
C        3.574285   -1.811094   -0.173279
C        2.206572   -2.075551   -0.119198
H        3.491393    1.574744   -0.037700
H        5.106198   -0.289926   -0.190945
H        4.274597   -2.638579   -0.232624
H        1.876632   -3.108318   -0.127812
N       -0.174065   -1.318625    0.045875
P        0.504210    1.629411    0.109142
C       -0.572622   -2.303568   -1.009335
H       -0.019105   -3.242334   -0.912312
H       -1.634741   -2.518730   -0.907376
H       -0.379491   -1.873107   -1.993572
C       -0.443670   -1.901480    1.401388
H       -1.507794   -2.114493    1.498758
H        0.124405   -2.828215    1.542743
H       -0.143666   -1.183980    2.167592
C        0.920521    2.834514   -1.224678
H        0.233236    3.684971   -1.169572
H        1.944906    3.207686   -1.126532
H        0.806907    2.360019   -2.203514
C        0.896550    2.548541    1.661216
H        1.925920    2.921225    1.654564
H        0.214740    3.399385    1.760166
H        0.760733    1.895247    2.527683
Ni      -1.331296    0.322984   -0.110036
C       -3.323030    1.096469   -0.479891
C       -3.115738   -0.371767   -0.475323
H       -3.577503    1.531096   -1.449720
H       -3.976608    1.471364    0.312579
H       -2.321045    1.683707   -0.237193
H       -3.104342   -0.821523   -1.471321
C       -3.845004   -1.198464    0.562008
H       -3.733840   -0.789810    1.573549
H       -4.922156   -1.230626    0.342393
H       -3.504146   -2.239675    0.571163

33
Ni-I-t_096, G=-1089.888176 a.u.
C        3.673330   -1.682720   -0.036361
C        2.310716   -1.847950   -0.119799
C        1.226665   -0.907973   -0.092877
C        4.424680   -0.489502    0.104306
C        1.390830    0.519732    0.034646
C        3.930611    0.789702    0.187723
C        2.577728    1.214103    0.153832
H        4.254853   -2.599955   -0.085510
H        1.978001   -2.877686   -0.225154
H        5.504413   -0.604589    0.149847
H        4.658741    1.589475    0.292694
N        0.149782    1.326891    0.035776
C        0.128181    2.261204   -1.132772
H        0.214155    1.685495   -2.056718
H       -0.823110    2.797754   -1.133813
H        0.938910    2.998796   -1.088156
H        2.471731    2.292164    0.238175
C        0.009116    2.084412    1.318128
H       -0.944562    2.616531    1.306379
H        0.015893    1.382319    2.154507
H        0.810630    2.820490    1.456043
S       -0.333122   -1.605970   -0.225381
Ni      -1.547128    0.157884   -0.131884
C       -3.663736    0.771223   -0.242965
C       -3.252842   -0.672346   -0.280883
H       -4.105902    1.145175   -1.169772
H       -4.279184    1.039526    0.620636
H       -2.743802    1.467599   -0.108668
H       -3.346797   -1.136582   -1.265477
C       -3.685108   -1.572120    0.857995
H       -3.495013   -1.118426    1.837807
H       -4.763032   -1.782878    0.796958
H       -3.165869   -2.535255    0.822807

31
Ni-I-t_097, G=-1051.445333 a.u.
C        1.423831   -0.981758   -0.080329
C        1.612149    0.405958    0.046858
C        2.897186    0.945028    0.165364
C        4.017858    0.116798    0.159463
C        3.843565   -1.265152    0.032924
C        2.567458   -1.804634   -0.085200
H        3.031106    2.019405    0.262989
H        5.011763    0.544722    0.251791
H        4.707735   -1.924625    0.026324
H        2.434362   -2.878225   -0.183548
N        0.425703    1.284463    0.051629
C        0.473081    2.227435   -1.097234
H       -0.433658    2.840224   -1.101569
H        1.344690    2.893560   -1.041606
H        0.522472    1.653009   -2.024405
C        0.338817    2.035858    1.331885
H       -0.569006    2.646946    1.333208
H        0.292996    1.323310    2.157863
H        1.204457    2.696390    1.476387
S       -0.192130   -1.688180   -0.228628
Ni      -1.290215    0.164261   -0.133251
C       -3.384007    0.912593   -0.243940
C       -3.035646   -0.556016   -0.299870
H       -3.811810    1.316959   -1.166164
H       -4.002049    1.192023    0.615908
H       -2.440748    1.560208   -0.093786
H       -3.173879   -0.996988   -1.290324
C       -3.557173   -1.441642    0.816301
H       -3.355934   -1.010396    1.804644
H       -4.645447   -1.596774    0.737739
H       -3.079586   -2.426216    0.784887

35
Ni-I-t_098, G=-1091.104458 a.u.
C       -1.479967   -0.820584   -0.180825
C       -1.622776    0.567348   -0.048636
C       -2.910630    1.115161   -0.058157
C       -4.029073    0.294159   -0.195825
C       -3.876945   -1.086780   -0.337737
C       -2.600467   -1.644102   -0.340230
H       -3.049807    2.187111    0.039890
H       -5.020046    0.737105   -0.201008
H       -4.746195   -1.725602   -0.456919
H       -2.471004   -2.714296   -0.472076
N       -0.433043    1.426133    0.080887
C       -0.482950    2.198271    1.359948
H        0.422224    2.804421    1.446435
H       -1.352191    2.864909    1.396897
H       -0.533246    1.502917    2.200445
C       -0.351254    2.367980   -1.079058
H        0.553654    2.973538   -0.983751
H       -0.306735    1.794715   -2.007364
H       -1.218058    3.038145   -1.114935
S        0.166830   -1.547006   -0.212974
C        0.219785   -2.433916    1.401074
H       -0.510000   -3.245598    1.376968
H        1.224249   -2.851923    1.496877
H        0.010629   -1.754822    2.228326
Ni       1.291175    0.303739    0.075343
C        3.345450    1.039593    0.318040
C        3.060276   -0.412286    0.084966
H        3.750741    1.275852    1.304810
H        3.931056    1.516809   -0.473059
H        2.366010    1.670487    0.297560
H        3.211515   -1.041810    0.966219
C        3.544882   -1.041457   -1.205042
H        3.289406   -0.434365   -2.081596
H        4.638851   -1.153375   -1.193294
H        3.120083   -2.040060   -1.349781

25
Ni-I-t_099, G=-1092.606556 a.u.
C       -3.298184    1.803116   -0.134607
C       -4.244551    0.754959    0.013296
C       -3.993529   -0.589870    0.145344
C       -1.928118    1.750069   -0.183187
C       -2.739380   -1.252071    0.165492
C       -1.016059    0.637844   -0.102335
C       -1.474796   -0.730101    0.059375
H       -3.723662    2.799703   -0.223208
H       -5.287852    1.058653    0.022402
H       -4.854949   -1.243683    0.248527
H       -1.399079    2.691794   -0.304012
H       -2.792602   -2.331409    0.281959
O        0.222514    0.912959   -0.179532
Cl      -0.159612   -1.918302    0.131900
Ni       1.621265   -0.328811   -0.119406
C        3.773093   -0.524858   -0.223972
C        3.113643    0.808866   -0.318257
H        4.280754   -0.855201   -1.133326
H        4.398612   -0.664325    0.661574
H        2.977463   -1.377469   -0.085551
H        3.063122    1.233674   -1.323760
C        3.284887    1.825505    0.781286
H        3.279207    1.367622    1.776468
H        4.242361    2.354644    0.664733
H        2.492470    2.579425    0.736925

25
Ni-I-t_100, G=-732.244942 a.u.
C       -3.368556    1.566911   -0.129025
C       -4.229542    0.450208    0.044804
C       -3.884629   -0.873927    0.192284
C       -1.996616    1.629251   -0.196110
C       -2.584878   -1.439541    0.205578
C       -1.019653    0.583577   -0.110905
C       -1.388389   -0.798984    0.074716
H       -3.875590    2.523975   -0.224481
H       -5.291933    0.677254    0.062687
H       -4.697352   -1.584031    0.314377
H       -1.544617    2.607748   -0.335952
H       -2.516345   -2.516967    0.335221
O        0.214507    0.889454   -0.201796
F       -0.280179   -1.612004    0.126055
Ni       1.549971   -0.411333   -0.111917
C        3.670926   -0.838512   -0.169880
C        3.143893    0.554889   -0.316101
H        4.170904   -1.235280   -1.056828
H        4.261858   -1.008028    0.733899
H        2.799190   -1.602644   -0.036215
H        3.156477    0.950840   -1.334868
C        3.405956    1.584590    0.752873
H        3.335562    1.165228    1.762289
H        4.416633    2.003517    0.636527
H        2.700509    2.417366    0.667514

29
Ni-I-t_101, G=-747.511229 a.u.
C        3.320538   -1.823698   -0.091721
C        4.198144   -0.722686    0.045734
C        3.857861    0.607047    0.148067
C        1.946817   -1.846075   -0.156497
C        2.574499    1.205984    0.142597
C        0.988027   -0.786478   -0.106877
C        1.331857    0.625196    0.033566
H        3.800990   -2.796975   -0.156162
H        5.258411   -0.957645    0.073184
H        4.680633    1.309821    0.247914
H        1.469718   -2.816507   -0.264720
H        2.593696    2.285800    0.239610
O        0.184377    1.384765    0.047940
O       -0.244242   -1.108541   -0.191310
C        0.253664    2.824204    0.176824
H        0.720168    3.094407    1.127807
H        0.802654    3.251153   -0.666566
H       -0.779101    3.166968    0.159280
Ni      -1.539637    0.226916   -0.139231
C       -3.671816    0.614706   -0.217467
C       -3.124975   -0.772241   -0.304831
H       -4.166297    0.977339   -1.121827
H       -4.270171    0.816706    0.674865
H       -2.801264    1.393071   -0.101899
H       -3.139272   -1.211584   -1.305374
C       -3.378806   -1.759271    0.808157
H       -3.312933   -1.294721    1.798386
H       -4.383217   -2.197629    0.713470
H       -2.660113   -2.583764    0.762147

27
Ni-I-t_102, G=-974.958078 a.u.
C        3.309050   -1.968290   -0.070137
C        1.957783   -2.166358   -0.068808
C        1.073555   -1.036005   -0.047914
C        1.673960    0.321826    0.012823
C        3.103641    0.460495    0.001101
C        3.893540   -0.649694   -0.038506
H        3.974129   -2.826764   -0.098982
H        1.515679   -3.156202   -0.099760
H        3.546063    1.451128    0.030313
H        4.974465   -0.554595   -0.042974
O       -0.187899   -1.200742   -0.082693
C        1.255073    3.197758    0.164544
H        1.820209    3.375152   -0.757504
H        0.471604    3.954414    0.251700
H        1.933482    3.293009    1.019844
P        0.480929    1.533723    0.140340
Ni      -1.399746    0.272603   -0.068274
C       -3.532864    0.612733   -0.333919
C       -2.980011   -0.759865   -0.393033
H       -3.928548    0.995271   -1.277579
H       -4.212701    0.800212    0.501542
H       -2.678805    1.404986   -0.110204
H       -2.861881   -1.184441   -1.392346
C       -3.260419   -1.760946    0.696212
H       -3.311265   -1.297042    1.687500
H       -4.226041   -2.255715    0.513005
H       -2.494082   -2.542152    0.709358

33
Ni-I-t_103, G=-1053.555393 a.u.
C        3.185683   -2.280885   -0.107569
C        1.821701   -2.178335   -0.157851
C        0.959461   -1.018539   -0.107909
C        4.169267   -1.258927    0.010989
C        1.426986    0.355619    0.019046
C        3.964521    0.094286    0.106147
C        2.726721    0.797441    0.109349
H        3.578246   -3.293215   -0.167812
H        1.256829   -3.102167   -0.252622
H        5.201474   -1.599228    0.027742
H        4.850447    0.718208    0.190860
O       -0.289021   -1.270804   -0.182679
C        0.419733    2.784107   -1.285244
H        0.397309    2.281269   -2.256254
H       -0.345375    3.567368   -1.288124
H        1.398330    3.254486   -1.144572
H        2.849805    1.875795    0.199475
C        0.289183    2.544311    1.606261
H       -0.477696    3.323281    1.669164
H        0.182513    1.889073    2.475437
H        1.273810    3.022432    1.633245
P        0.020425    1.578748    0.055366
Ni      -1.644342    0.047170   -0.151123
C       -3.803203    0.153684   -0.282007
C       -3.130028   -1.159772   -0.320416
H       -4.291975    0.461639   -1.209130
H       -4.439911    0.327694    0.589563
H       -3.004868    1.036836   -0.151155
H       -3.052904   -1.621921   -1.306896
C       -3.265157   -2.131825    0.825167
H       -3.288156   -1.625254    1.797061
H       -4.194659   -2.713099    0.735270
H       -2.435063   -2.845757    0.825356

23
Ni-I-t_104, G=-991.906734 a.u.
C       -1.224568    0.745982   -0.100046
C       -1.653840   -0.691031    0.073244
C       -3.052767   -0.982588    0.144604
C       -3.957192    0.036658    0.067855
C       -3.543419    1.420656   -0.089047
C       -2.233203    1.774564   -0.168709
H       -3.368294   -2.013697    0.263684
H       -5.019729   -0.178848    0.125590
H       -4.314584    2.183207   -0.144415
H       -1.906219    2.801529   -0.289218
O       -0.002127    1.017799   -0.183005
S       -0.459644   -1.847332    0.180364
Ni       1.306563   -0.352150   -0.093646
C        3.456516   -0.642533   -0.266431
C        2.871329    0.715619   -0.358304
H        3.899465   -1.022288   -1.190009
H        4.104106   -0.809563    0.598448
H        2.614210   -1.453385   -0.073399
H        2.792305    1.132816   -1.365078
C        3.088884    1.727682    0.736309
H        3.082301    1.273412    1.733397
H        4.065222    2.217850    0.605182
H        2.328339    2.514024    0.699271

25
Ni-I-t_105, G=-1030.849391 a.u.
C       -3.330292    1.748232   -0.129616
C       -4.239173    0.695280    0.031374
C       -3.928121   -0.652076    0.169115
C       -1.947125    1.715856   -0.190311
C       -2.678708   -1.281835    0.181518
C       -1.021000    0.637997   -0.112261
C       -1.374641   -0.779020    0.061898
H       -3.769548    2.739931   -0.221115
H       -5.293276    0.960526    0.050627
H       -4.775419   -1.325285    0.285168
H       -1.443976    2.670753   -0.321657
H       -2.716892   -2.361619    0.305826
O        0.219172    0.964839   -0.205133
S       -0.058058   -1.903294    0.123409
Ni       1.551175   -0.329704   -0.127417
C        3.702594   -0.553009   -0.200733
C        3.083589    0.794628   -0.315575
H        4.216174   -0.913604   -1.095887
H        4.314210   -0.708962    0.692974
H        2.877233   -1.391541   -0.061682
H        3.094008    1.220860   -1.321628
C        3.277301    1.811393    0.787089
H        3.234259    1.346741    1.779730
H        4.246512    2.328292    0.705527
H        2.492821    2.574917    0.741328

29
Ni-I-t_106, G=-1070.494688 a.u.
C       -3.270754   -1.960246    0.361541
C       -4.207147   -0.970381   -0.045736
C       -3.946974    0.320745   -0.433312
C       -1.906056   -1.887342    0.454555
C       -2.688924    0.975940   -0.520581
C       -0.993298   -0.803254    0.176447
C       -1.418646    0.525515   -0.240372
H       -3.703392   -2.919354    0.635829
H       -5.248931   -1.280123   -0.048095
H       -4.801469    0.929382   -0.716371
H       -1.382758   -2.778986    0.790120
H       -2.747729    2.004332   -0.871059
O        0.241869   -1.071594    0.325651
S       -0.067758    1.707236   -0.489765
C       -0.254713    2.795566    0.987315
H       -0.171464    2.219454    1.909905
H        0.556080    3.525714    0.927482
H       -1.212335    3.317018    0.937969
Ni       1.607864    0.178134    0.011799
C        3.768081    0.332918    0.017625
C        3.101385   -0.956321    0.328915
H        4.306102    0.794355    0.849058
H        4.362981    0.336739   -0.899599
H        2.968418    1.171778   -0.228119
H        3.084111   -1.230267    1.386365
C        3.212683   -2.124538   -0.619092
H        3.174324   -1.811903   -1.668770
H        4.163711   -2.656050   -0.467368
H        2.407527   -2.844497   -0.440518

23
Ni-I-t_107, G=-1054.149438 a.u.
C       -1.591605    0.616268   -0.067544
C       -1.485395   -0.785590    0.070440
C       -2.727827   -1.454624    0.217385
C       -3.930528   -0.758212    0.220849
C       -3.971175    0.636059    0.079392
C       -2.774876    1.339259   -0.068120
H       -2.700846   -2.534816    0.326971
H       -4.859726   -1.310889    0.335960
H       -4.916311    1.169649    0.083475
H       -2.763411    2.419172   -0.180561
O       -0.338602   -1.420877    0.063466
Cl      -0.010434    1.467461   -0.254978
Ni       1.231318   -0.396500   -0.129968
C        3.236748   -1.236387   -0.201197
C        3.025886    0.242796   -0.271724
H        3.632356   -1.693026   -1.112005
H        3.789517   -1.578800    0.679022
H        2.223360   -1.805194   -0.071968
H        3.208526    0.677838   -1.258345
C        3.522981    1.099314    0.875597
H        3.229681    0.684521    1.848071
H        4.620794    1.184189    0.873796
H        3.120095    2.116231    0.811126

23
Ni-I-t_108, G=-693.778521 a.u.
C       -1.399663    0.634315   -0.122549
C       -1.445628   -0.752681    0.096095
C       -2.750678   -1.270921    0.261535
C       -3.864120   -0.432775    0.203286
C       -3.741770    0.944568   -0.019161
C       -2.466982    1.499776   -0.188298
H       -2.855686   -2.337997    0.434163
H       -4.853450   -0.864023    0.334483
H       -4.619407    1.581418   -0.061489
H       -2.311246    2.559645   -0.363801
O       -0.340350   -1.467491    0.134637
F       -0.076487    1.138618   -0.287106
Ni       1.178994   -0.373269   -0.126448
C        3.255468   -0.975759   -0.149690
C        2.884438    0.455794   -0.321343
H        3.704692   -1.454405   -1.023476
H        3.818104   -1.206841    0.759717
H        2.294134   -1.645655    0.004722
H        3.006828    0.842191   -1.337271
C        3.234570    1.450494    0.765007
H        3.030391    1.047467    1.764887
H        4.298366    1.732828    0.736509
H        2.652822    2.372403    0.649689

27
Ni-I-t_109, G=-709.046192 a.u.
C        2.197174   -1.844202   -0.139810
C        1.165550   -0.888497   -0.108785
C        1.555778    0.464079    0.037884
C        2.879531    0.862673    0.150166
C        3.884251   -0.114356    0.116555
C        3.533687   -1.457441   -0.027941
H        1.918438   -2.887757   -0.252611
H        3.144371    1.909224    0.261841
H        4.925037    0.182412    0.203001
H        4.310227   -2.217851   -0.054625
O       -0.115621   -1.218940   -0.209043
O        0.453386    1.338236    0.054800
C        0.692429    2.733755    0.205873
H       -0.284443    3.219020    0.195631
H        1.197026    2.936886    1.157297
H        1.301779    3.111488   -0.622965
Ni      -1.238509    0.227707   -0.143259
C       -3.354863    0.780028   -0.188931
C       -2.888752   -0.643195   -0.317749
H       -3.852836    1.187876   -1.073332
H       -3.936670    0.988856    0.714073
H       -2.447839    1.500167   -0.071018
H       -2.974730   -1.053373   -1.327240
C       -3.228982   -1.640620    0.767591
H       -3.134021   -1.202387    1.768342
H       -4.257204   -2.022079    0.666126
H       -2.547830   -2.495989    0.711568

31
Ni-I-t_110, G=-1015.094704 a.u.
C        3.273424   -2.142716   -0.058564
C        1.899169   -2.303158   -0.152673
C        1.032946   -1.180213   -0.114047
C        1.630535    0.106055    0.022700
C        3.024606    0.243709    0.115874
C        3.855027   -0.870377    0.076489
H        3.912495   -3.022635   -0.090855
H        1.451650   -3.287201   -0.257635
H        3.462398    1.235650    0.220052
H        4.932998   -0.759980    0.148614
O       -0.272436   -1.360184   -0.202945
C        0.769832    2.427853    1.600236
H        1.810922    2.766894    1.637345
H        0.111184    3.301902    1.646694
H        0.574114    1.797671    2.472581
C        0.924470    2.647568   -1.268461
H        1.960547    2.980235   -1.141840
H        0.828817    2.158464   -2.242151
H        0.266874    3.523533   -1.252201
P        0.429418    1.456603    0.060599
Ni      -1.399831    0.114357   -0.154238
C       -3.538095    0.504471   -0.230670
C       -3.022040   -0.884250   -0.331376
H       -4.027994    0.892912   -1.127879
H       -4.132226    0.715620    0.663693
H       -2.646908    1.281799   -0.106727
H       -3.043156   -1.314432   -1.334929
C       -3.271939   -1.881868    0.775243
H       -3.245154   -1.407799    1.764243
H       -4.250677   -2.376186    0.671198
H       -2.500016   -2.658449    0.754538

25
Ni-I-t_111, G=-1030.855635 a.u.
C       -3.751813    1.234918   -0.009571
C       -4.391565    0.011763    0.129711
C       -3.782228   -1.249891    0.211101
C       -2.381829    1.517783   -0.101998
C       -2.441332   -1.585219    0.173855
C       -1.261111    0.682928   -0.084339
C       -1.268768   -0.782920    0.042781
H       -4.399440    2.108402   -0.054450
H       -5.477319    0.029578    0.181892
H       -4.462854   -2.092414    0.319690
H       -2.142503    2.574165   -0.206572
H       -2.199905   -2.642334    0.255439
O       -0.148273   -1.399441    0.037437
S        0.311342    1.420231   -0.225625
Ni       1.478194   -0.398588   -0.125235
C        3.531486   -1.226796   -0.192368
C        3.250328    0.255529   -0.264922
H        3.964100   -1.653308   -1.101891
H        4.115042   -1.527192    0.683989
H        2.561730   -1.836896   -0.064915
H        3.430568    0.685547   -1.254197
C        3.776686    1.126626    0.860634
H        3.522047    0.714967    1.844966
H        4.872950    1.228736    0.819145
H        3.351755    2.134712    0.804664

27
Ni-I-t_112, G=-1032.039556 a.u.
C       -1.642191    0.349785   -0.262786
C       -1.150789   -0.898621    0.205370
C       -2.112402   -1.916478    0.428882
C       -3.460196   -1.692746    0.186494
C       -3.922201   -0.455839   -0.291443
C       -3.001965    0.561492   -0.521510
H       -1.755731   -2.875971    0.791673
H       -4.170132   -2.497088    0.365756
H       -4.978137   -0.296619   -0.487512
H       -3.329369    1.525506   -0.903799
O        0.126538   -1.132498    0.429520
S       -0.432143    1.636018   -0.545397
C       -0.583569    2.650243    0.986439
H        0.182233    3.429908    0.943521
H       -1.572682    3.112715    1.012272
H       -0.436052    2.027172    1.870371
Ni       1.325757    0.198642   -0.004337
C        3.479090    0.531182   -0.095486
C        2.908061   -0.771836    0.361417
H        4.024886    1.095143    0.666273
H        4.050414    0.480624   -1.027340
H        2.625497    1.285740   -0.380633
H        2.969456   -0.944744    1.438515
C        3.105234   -2.019262   -0.469060
H        3.034846   -1.809115   -1.543103
H        4.086806   -2.483151   -0.284049
H        2.334336   -2.755928   -0.220228

27
Ni-I-t_113, G=-1093.790949 a.u.
C        4.019826    0.314146    0.132074
C        2.885503    1.130180    0.144851
C        1.618356    0.553663    0.047917
C        1.526676   -0.836789   -0.060019
C        2.644561   -1.658735   -0.074217
C        3.907044   -1.070778    0.023606
H        4.998644    0.776328    0.207748
H        3.002310    2.203422    0.229030
H        2.530165   -2.734112   -0.159979
H        4.791951   -1.697966    0.013931
O        0.432986    1.282219    0.051743
C        0.533698    2.722622    0.186946
H       -0.488362    3.096706    0.184784
H        1.020250    2.973238    1.132585
H        1.085542    3.137771   -0.659810
Cl      -0.088436   -1.581479   -0.182709
Ni      -1.338279    0.278739   -0.137507
C       -3.386279    0.996368   -0.294743
C       -3.084863   -0.461625   -0.290108
H       -3.778762    1.385392   -1.237112
H       -3.968663    1.345610    0.562167
H       -2.401495    1.622547   -0.175808
H       -3.159828   -0.952683   -1.263864
C       -3.523522   -1.309784    0.879032
H       -3.320234   -0.828675    1.842579
H       -4.607718   -1.489504    0.825693
H       -3.038470   -2.290993    0.868329

27
Ni-I-t_114, G=-733.423711 a.u.
C        3.908330   -0.023729    0.123749
C        2.878254    0.924216    0.162123
C        1.559401    0.492165    0.044125
C        1.325704   -0.871349   -0.107055
C        2.315274   -1.827140   -0.148988
C        3.637659   -1.383300   -0.029583
H        4.934672    0.315877    0.215718
H        3.113401    1.975052    0.281666
H        2.061499   -2.874639   -0.270317
H        4.447278   -2.104345   -0.057695
O        0.429303    1.299637    0.062186
F       -0.017723   -1.258884   -0.221890
C        0.618743    2.727664    0.212191
H       -0.378271    3.164454    0.199972
H        1.109631    2.937194    1.165832
H        1.208353    3.112150   -0.623775
Ni      -1.305654    0.246224   -0.146322
C       -3.414216    0.731664   -0.228736
C       -2.951567   -0.674874   -0.309438
H       -3.874219    1.127329   -1.137178
H       -3.991154    0.982172    0.665306
H       -2.486772    1.459644   -0.113849
H       -2.978008   -1.121687   -1.307408
C       -3.211526   -1.635939    0.822495
H       -3.105969   -1.162058    1.804968
H       -4.236273   -2.031299    0.757076
H       -2.537097   -2.497538    0.770940

35
Ni-I-t_115, G=-1054.757317 a.u.
C       -2.973661    1.387920   -0.070794
C       -1.706829    0.806502   -0.051756
C       -1.551437   -0.589403    0.017953
C       -2.698571   -1.393250    0.066613
C       -3.971140   -0.824716    0.047781
C       -4.100097    0.562140   -0.020372
H       -3.104666    2.461539   -0.120247
H       -2.597366   -2.473898    0.120459
H       -4.851865   -1.457143    0.087106
H       -5.085540    1.017420   -0.033900
C        0.292270   -2.337858   -1.448526
H        1.283740   -2.799316   -1.474602
H       -0.465350   -3.127936   -1.426942
H        0.160220   -1.741435   -2.355254
C       -0.654272    2.995462   -0.268820
H        0.361850    3.378729   -0.348751
H       -1.205529    3.217912   -1.186106
H       -1.151744    3.437289    0.598660
C        0.259248   -2.401572    1.468484
H       -0.480209   -3.205200    1.393041
H        1.258898   -2.846091    1.500151
H        0.093348   -1.847998    2.396537
O       -0.531499    1.564928   -0.099522
P        0.147869   -1.256675    0.033711
Ni       1.268267    0.591825    0.107375
C        3.277490    1.476775    0.439432
C        3.037578   -0.014694    0.358438
H        3.618288    1.820923    1.419119
H        3.925460    1.859085   -0.354349
H        2.310736    2.076865    0.286425
H        3.123669   -0.520176    1.324174
C        3.720647   -0.766352   -0.767145
H        3.522105   -0.317507   -1.747175
H        4.810667   -0.763991   -0.621485
H        3.408419   -1.815201   -0.800586

29
Ni-I-t_116, G=-1070.478941 a.u.
C        3.677728   -1.576329   -0.027248
C        4.428947   -0.389681    0.085103
C        3.932678    0.894944    0.154263
C        2.307887   -1.740350   -0.095130
C        2.591486    1.334330    0.130941
C        1.231236   -0.808517   -0.075879
C        1.407562    0.623152    0.031931
H        4.253169   -2.497773   -0.067221
H        5.509037   -0.501131    0.121025
H        4.665509    1.692783    0.239245
H        1.973711   -2.771326   -0.180378
H        2.494955    2.410579    0.202764
O        0.211500    1.309634    0.031021
C        0.195087    2.757257    0.139579
H        0.643570    3.069256    1.085960
H        0.712039    3.205173   -0.712636
H       -0.855909    3.036989    0.121016
S       -0.339189   -1.498777   -0.188721
Ni      -1.574912    0.264788   -0.128412
C       -3.678847    0.920329   -0.244990
C       -3.282649   -0.530193   -0.278784
H       -4.126171    1.289767   -1.171058
H       -4.284284    1.195841    0.622979
H       -2.753560    1.604060   -0.127252
H       -3.365404   -0.994297   -1.264589
C       -3.724338   -1.427038    0.856179
H       -3.541641   -0.973844    1.836999
H       -4.802758   -1.631407    0.781783
H       -3.210377   -2.392802    0.822483

27
Ni-I-t_117, G=-1032.032004 a.u.
C        4.027528    0.262439    0.145171
C        2.900554    1.090469    0.149156
C        1.634468    0.520098    0.042353
C        1.446908   -0.869580   -0.069099
C        2.597134   -1.673973   -0.070736
C        3.871822   -1.118736    0.034928
H        5.015692    0.705129    0.227747
H        3.028449    2.163489    0.234726
H        2.474296   -2.749832   -0.156577
H        4.742815   -1.768320    0.030773
O        0.458776    1.287623    0.037907
C        0.582017    2.707107    0.152930
H       -0.431810    3.106870    0.130611
H        1.063311    2.975850    1.099279
H        1.156407    3.112427   -0.686829
S       -0.170745   -1.582484   -0.198455
Ni      -1.291017    0.264253   -0.127961
C       -3.375783    1.035577   -0.237793
C       -3.030118   -0.436667   -0.288588
H       -3.809671    1.432411   -1.160126
H       -3.988411    1.316725    0.624858
H       -2.433323    1.679633   -0.098598
H       -3.163976   -0.880743   -1.278257
C       -3.551018   -1.318913    0.829343
H       -3.351036   -0.884919    1.816167
H       -4.638938   -1.472068    0.746205
H       -3.074675   -2.303899    0.798985

31
Ni-I-t_118, G=-1071.688828 a.u.
C       -3.992310    0.463294   -0.414044
C       -2.877744    1.269347   -0.163577
C       -1.623346    0.676175   -0.031378
C       -1.487783   -0.716556   -0.145955
C       -2.607378   -1.508109   -0.414346
C       -3.865309   -0.919215   -0.540804
H       -4.965487    0.932546   -0.518718
H       -3.004258    2.341796   -0.082589
H       -2.488570   -2.581662   -0.527787
H       -4.734210   -1.535252   -0.746545
O       -0.458257    1.403451    0.205958
C       -0.579006    2.829272    0.421868
H        0.422761    3.183000    0.660189
H       -0.943289    3.317759   -0.485623
H       -1.249383    3.022987    1.262944
S        0.132799   -1.478008    0.006302
C        0.110137   -2.071207    1.753064
H        1.097726   -2.490734    1.958285
H       -0.106674   -1.253174    2.440894
H       -0.644676   -2.855372    1.838944
Ni       1.311746    0.383123    0.076672
C        3.362974    1.157151    0.055347
C        3.068363   -0.307904   -0.077279
H        3.876483    1.438297    0.977769
H        3.849768    1.596819   -0.819703
H        2.384305    1.778603    0.117014
H        3.311536   -0.896973    0.811512
C        3.405477   -0.998699   -1.380439
H        3.059103   -0.430744   -2.251514
H        4.494817   -1.115394   -1.477495
H        2.967988   -2.000729   -1.427628

31
Ni-I-t_119, G=-1399.846724 a.u.
C        4.103827   -0.342031    0.129176
C        3.085607    0.609860    0.143047
C        1.735100    0.233926    0.037768
C        1.474404   -1.133556   -0.079862
C        2.462636   -2.109575   -0.097746
C        3.792786   -1.698023    0.009014
H        5.138819   -0.026058    0.211680
H        3.342940    1.661292    0.236590
H        2.207652   -3.159615   -0.191890
H        4.581885   -2.443283   -0.002567
P        0.360664    1.453930    0.050460
C        0.768702    2.642023   -1.299447
H        0.025312    3.445682   -1.305458
H        1.760957    3.082551   -1.160942
H        0.735953    2.132163   -2.266410
C        0.607433    2.430291    1.595272
H       -0.139922    3.229175    1.636777
H        0.474370    1.785371    2.468428
H        1.604472    2.880239    1.631940
Cl      -0.225959   -1.715570   -0.220653
Ni      -1.499631    0.150737   -0.146750
C       -3.592570    0.679714   -0.319719
C       -3.222207   -0.745819   -0.290847
H       -3.974967    1.047853   -1.274113
H       -4.197792    1.020387    0.524855
H       -2.628736    1.379471   -0.180133
H       -3.249029   -1.259980   -1.254011
C       -3.580472   -1.595401    0.904542
H       -3.400796   -1.074629    1.852441
H       -4.648783   -1.856816    0.875109
H       -3.022785   -2.537138    0.913718

33
Ni-I-t_120, G=-1376.524653 a.u.
C        3.593260   -2.030359   -0.056996
C        2.220463   -2.077525   -0.121572
C        1.231976   -1.035602   -0.088766
C        4.454117   -0.909476    0.063559
C        1.532063    0.371113    0.026883
C        4.088866    0.412532    0.144955
C        2.778503    0.959860    0.127201
H        4.091225   -2.995714   -0.105948
H        1.797446   -3.074922   -0.214172
H        5.518469   -1.128122    0.094399
H        4.892945    1.138432    0.234060
C        0.393896    2.711226   -1.317661
H        0.397767    2.191925   -2.280332
H       -0.410238    3.454188   -1.334063
H        1.346577    3.233725   -1.185052
H        2.775556    2.045192    0.207721
C        0.263233    2.507507    1.579108
H       -0.543469    3.246285    1.626839
H        0.183809    1.859003    2.456340
H        1.220806    3.037208    1.606938
S       -0.387004   -1.621781   -0.201387
P        0.044386    1.508559    0.040537
Ni      -1.700801    0.113225   -0.136914
C       -3.844832    0.479508   -0.297028
C       -3.331136   -0.916795   -0.287813
H       -4.281453    0.803451   -1.244563
H       -4.492223    0.729532    0.548205
H       -2.978706    1.269317   -0.156433
H       -3.341012   -1.414719   -1.259293
C       -3.668214   -1.817071    0.879656
H       -3.547093   -1.306765    1.842277
H       -4.713639   -2.153333    0.815093
H       -3.041238   -2.714375    0.886559

31
Ni-I-t_121, G=-1338.080846 a.u.
C        4.102419   -0.407089    0.120962
C        3.101857    0.560745    0.135863
C        1.749755    0.200046    0.035853
C        1.380262   -1.158865   -0.081969
C        2.404115   -2.126939   -0.096267
C        3.740472   -1.754867    0.003912
H        5.146994   -0.119609    0.198562
H        3.376779    1.610109    0.226038
H        2.135398   -3.175546   -0.187037
H        4.510254   -2.522751   -0.009446
P        0.390539    1.414872    0.047343
C        0.808652    2.618708   -1.296845
H        0.079554    3.436057   -1.300749
H        1.811762    3.039134   -1.167692
H        0.761310    2.107431   -2.262729
C        0.659103    2.425987    1.575896
H       -0.071618    3.241011    1.612781
H        0.514936    1.791302    2.455073
H        1.667409    2.852532    1.608893
S       -0.311636   -1.696895   -0.211244
Ni      -1.464943    0.156653   -0.136835
C       -3.577304    0.721539   -0.276366
C       -3.169859   -0.718003   -0.300082
H       -4.002533    1.096546   -1.211368
H       -4.207398    0.997887    0.575048
H       -2.656341    1.433589   -0.127360
H       -3.243919   -1.188883   -1.282252
C       -3.613528   -1.612438    0.839160
H       -3.461155   -1.133074    1.813849
H       -4.682335   -1.867897    0.758523
H       -3.048264   -2.549817    0.840301

35
Ni-I-t_122, G=-1377.740115 a.u.
C        4.134684   -0.304709   -0.197520
C        3.145968    0.657666    0.006642
C        1.787166    0.308555   -0.013355
C        1.447864   -1.037314   -0.239152
C        2.433622   -2.003227   -0.463968
C        3.778745   -1.633980   -0.435934
H        5.180999   -0.015624   -0.180677
H        3.439096    1.689877    0.178279
H        2.153804   -3.033126   -0.665558
H        4.545484   -2.382760   -0.609159
P        0.443980    1.542139    0.207864
C        0.839338    2.895291   -0.983053
H        0.109160    3.702257   -0.863494
H        1.841171    3.302876   -0.815206
H        0.775260    2.518807   -2.007924
C        0.754099    2.315242    1.855575
H        0.031434    3.121691    2.016653
H        0.625511    1.573567    2.648965
H        1.764904    2.730844    1.918071
S       -0.282682   -1.581242   -0.271452
C       -0.435458   -2.295872    1.419330
H       -0.182335   -1.554338    2.178518
H       -1.468914   -2.624645    1.540586
H        0.232335   -3.156765    1.490619
Ni      -1.434861    0.314168   -0.174235
C       -3.457925    1.027612   -0.529044
C       -3.167950   -0.424815   -0.637675
H       -3.720445    1.519466   -1.468750
H       -4.152152    1.294455    0.272400
H       -2.499341    1.647154   -0.215393
H       -3.093380   -0.801189   -1.660254
C       -3.836537   -1.380535    0.324887
H       -3.755430   -1.049034    1.367125
H       -4.908884   -1.465716    0.095942
H       -3.420658   -2.390195    0.242709

25
Ni-I-t_123, G=-1415.573055 a.u.
C       -3.679164    1.578253   -0.066989
C       -4.498281    0.432070    0.068020
C       -4.086443   -0.877575    0.169689
C       -2.306458    1.677968   -0.130142
C       -2.763817   -1.378841    0.162406
C       -1.268084    0.689618   -0.082895
C       -1.562486   -0.709790    0.053149
H       -4.209723    2.524870   -0.131034
H       -5.569755    0.611726    0.094006
H       -4.861027   -1.632844    0.268388
H       -1.923866    2.689921   -0.236208
H       -2.687918   -2.458657    0.257113
S        0.322619    1.324881   -0.199486
Cl      -0.167130   -1.815104    0.094294
Ni       1.672865   -0.373539   -0.110849
C        3.808464   -0.845357   -0.228274
C        3.311877    0.568488   -0.284560
H        4.273130   -1.197494   -1.152398
H        4.435039   -1.061320    0.641330
H        2.941032   -1.604288   -0.092073
H        3.337381    1.020005   -1.279101
C        3.671827    1.517257    0.833898
H        3.542060    1.062317    1.821989
H        4.726064    1.819109    0.744240
H        3.072046    2.431865    0.790480

29
Ni-I-t_124, G=-1393.462101 a.u.
C       -3.646020   -1.755428    0.242332
C       -4.465184   -0.660719   -0.129553
C       -4.054273    0.608712   -0.462931
C       -2.276078   -1.828446    0.352087
C       -2.731101    1.113649   -0.512455
C       -1.247126   -0.849373    0.143615
C       -1.515154    0.517636   -0.229031
H       -4.175826   -2.676748    0.471322
H       -5.534683   -0.852839   -0.154743
H       -4.829190    1.321371   -0.732019
H       -1.890217   -2.798575    0.655455
H       -2.670438    2.150879   -0.834590
S        0.347125   -1.448675    0.378127
S       -0.087707    1.621628   -0.446268
C       -0.293744    2.762003    0.986878
H       -0.262706    2.209643    1.926989
H        0.543877    3.461714    0.935368
H       -1.229092    3.315833    0.888425
Ni       1.664487    0.234496    0.008872
C        3.809505    0.669935    0.049115
C        3.305104   -0.721173    0.259356
H        4.278663    1.122254    0.926042
H        4.430930    0.791706   -0.842491
H        2.940068    1.418973   -0.173557
H        3.353897   -1.070911    1.292834
C        3.631181   -1.780264   -0.769251
H        3.473760   -1.423868   -1.793578
H        4.685794   -2.081459   -0.683382
H        3.026166   -2.680310   -0.621197

23
Ni-I-t_125, G=-1377.128313 a.u.
C        2.688881   -1.559796   -0.105596
C        1.607346   -0.686080   -0.079202
C        1.702174    0.703311    0.073926
C        3.021339    1.195457    0.207133
C        4.125921    0.351954    0.185323
C        3.970731   -1.030416    0.029197
H        2.530677   -2.626560   -0.228741
H        3.153782    2.266197    0.328671
H        5.120862    0.775973    0.291178
H        4.832771   -1.690028    0.012002
S        0.331313    1.811010    0.107394
Cl      -0.030586   -1.409849   -0.257894
Ni      -1.379201    0.364665   -0.130143
C       -3.462414    0.919634   -0.232889
C       -3.093900   -0.516821   -0.273257
H       -3.882336    1.323099   -1.157200
H       -4.050938    1.222754    0.638015
H       -2.505930    1.611219   -0.097727
H       -3.188999   -0.989692   -1.253672
C       -3.469382   -1.406876    0.892272
H       -3.247341   -0.929476    1.854420
H       -4.543861   -1.647275    0.885008
H       -2.926299   -2.357737    0.856521

27
Ni-I-t_126, G=-1355.017045 a.u.
C       -1.594395    0.571713   -0.234416
C       -1.746760   -0.781891    0.132827
C       -3.068989   -1.268448    0.213026
C       -4.159539   -0.453570   -0.072171
C       -3.980275    0.881900   -0.453125
C       -2.687102    1.391481   -0.537374
H       -3.222451   -2.305346    0.496606
H       -5.163195   -0.866235   -0.005809
H       -4.833134    1.511484   -0.688335
H       -2.519306    2.421812   -0.841229
S        0.060001    1.277684   -0.317437
S       -0.383277   -1.850318    0.476628
C        0.179059    2.008379    1.369464
H       -0.028702    1.240887    2.116701
H        1.191408    2.397665    1.496130
H       -0.543640    2.824023    1.445510
Ni       1.331715   -0.504545   -0.118266
C        3.374535   -1.210356   -0.376395
C        3.037566    0.223355   -0.636037
H        3.677706   -1.781415   -1.257861
H        4.073009   -1.369604    0.450687
H        2.441568   -1.823253   -0.018457
H        3.012991    0.493074   -1.694883
C        3.682816    1.280043    0.238559
H        3.595143    1.036992    1.305186
H        4.756138    1.390543    0.018650
H        3.225357    2.263156    0.075331

27
Ni-I-t_127, G=-1416.780875 a.u.
C        2.610954   -1.787881    0.091983
C        1.556506   -0.885426    0.028362
C        1.748151    0.486600   -0.159502
C        3.063039    0.951084   -0.302695
C        4.138136    0.065561   -0.232325
C        3.912755   -1.297712   -0.035344
H        2.424183   -2.846839    0.234675
H        3.235931    2.008673   -0.477624
H        5.150171    0.440936   -0.343570
H        4.746765   -1.990643    0.011273
S        0.388990    1.657130   -0.268250
C        0.388653    2.381354    1.427623
H        1.338576    2.893221    1.591741
H       -0.424596    3.110777    1.454515
H        0.231727    1.610184    2.183128
Cl      -0.098042   -1.550173    0.185368
Ni      -1.426120    0.214674   -0.271517
C       -3.500731    0.662403   -0.722141
C       -3.106098   -0.720499   -0.369432
H       -3.818841    0.806791   -1.757102
H       -4.182886    1.140829   -0.014082
H       -2.573953    1.397733   -0.668126
H       -3.042079   -1.417429   -1.208484
C       -3.573367   -1.328723    0.930349
H       -3.501010   -0.626723    1.769056
H       -4.629034   -1.627333    0.846330
H       -3.008688   -2.232762    1.180196

29
Ni-I-t_128, G=-685.725273 a.u.
C       -2.951133    1.296718    0.148860
C       -0.539450    2.032582   -0.034555
C       -3.482420    0.052029    0.177101
C       -1.238321   -0.231405   -0.005757
H       -4.509437   -0.270728    0.254946
N       -2.422324   -0.858909    0.081877
N       -1.573748    1.106746    0.037645
C       -2.608406   -2.310914    0.078734
H       -3.085947   -2.625690    1.010189
H       -3.231967   -2.603281   -0.770025
H       -1.631226   -2.784634   -0.007036
H       -0.807979    3.087875   -0.025795
H       -3.413727    2.270614    0.197290
N        0.658052    1.586892   -0.111925
C        1.763165    2.539685   -0.209085
H        2.424567    2.409493    0.650650
H        2.334322    2.330544   -1.117209
H        1.406346    3.575029   -0.235578
Ni       0.731904   -0.364043   -0.147780
C        2.028643   -2.074843   -0.432076
C        2.618187   -0.723913   -0.259728
H        2.122356   -2.505090   -1.431444
H        2.296259   -2.799464    0.342260
H        0.849390   -2.044809   -0.295360
H        3.034557   -0.287914   -1.170850
C        3.429341   -0.453338    0.991115
H        2.921736   -0.805896    1.897028
H        4.400287   -0.967702    0.942223
H        3.645658    0.612156    1.115710

25
Ni-I-t_129, G=-666.310751 a.u.
C        2.928974   -1.206593    0.080560
C        0.571951   -2.109070   -0.133453
C        3.350567    0.073244    0.162000
C        1.086083    0.195737   -0.002996
H        4.347454    0.477890    0.253047
N        2.215256    0.902448    0.108945
N        1.533309   -1.126340   -0.021330
C        2.287398    2.364819    0.172036
H        2.747749    2.670692    1.114896
H        2.879576    2.741033   -0.665965
H        1.274772    2.761627    0.112861
O       -0.614706   -1.792865   -0.212676
H        0.904967   -3.150644   -0.147379
H        3.470218   -2.140509    0.084509
Ni      -0.883686    0.173154   -0.161421
C       -2.491494    1.620046   -0.276890
C       -2.797094    0.179402   -0.301592
H       -2.682098    2.162968   -1.205205
H       -2.856619    2.165088    0.597633
H       -1.307065    1.791861   -0.161015
H       -3.049302   -0.235487   -1.280521
C       -3.483134   -0.484739    0.867155
H       -3.137033   -0.090981    1.830165
H       -4.569892   -0.321195    0.819944
H       -3.321333   -1.567570    0.853991

25
Ni-I-t_130, G=-989.277730 a.u.
C        3.086674   -0.992222    0.126032
C        0.868556   -2.125670   -0.049963
C        3.408277    0.316685    0.168677
C        1.138195    0.255059    0.006246
H        4.369730    0.801806    0.245482
N        2.210558    1.050455    0.094412
N        1.687522   -1.032723    0.025575
C        2.176449    2.514592    0.115673
H        2.621685    2.879392    1.044831
H        2.733394    2.908422   -0.738400
H        1.138350    2.838149    0.056580
H        1.358555   -3.096900   -0.030431
H        3.698022   -1.881119    0.155943
S       -0.770479   -1.972666   -0.165318
Ni      -0.821087    0.265400   -0.144717
C       -2.308729    1.850374   -0.364369
C       -2.737794    0.430612   -0.289899
H       -2.465120    2.332138   -1.332096
H       -2.660300    2.478620    0.458931
H       -1.137343    1.950368   -0.237795
H       -3.066997   -0.000121   -1.238178
C       -3.521106   -0.038157    0.917571
H       -3.077966    0.307706    1.859121
H       -4.549131    0.351108    0.880129
H       -3.594479   -1.129877    0.953343

28
Ni-I-t_131, G=-668.519214 a.u.
C        1.657568    0.691774    0.074640
C        3.042824    0.572713    0.124196
C        3.616768   -0.695418   -0.006745
C        2.781478   -1.793687   -0.185699
C        1.397476   -1.598182   -0.221529
N        0.841647   -0.387171   -0.089194
H        4.694678   -0.816849    0.027602
H        3.657726    1.456740    0.259143
H        3.181525   -2.795547   -0.297218
H        0.718494   -2.430385   -0.358830
C        0.956524    1.975593    0.175658
H        1.533615    2.892012    0.319526
N       -0.322183    1.976525    0.082271
C       -1.063562    3.230663    0.170009
H       -1.640399    3.366626   -0.750544
H       -1.770201    3.167869    1.003915
H       -0.403770    4.092803    0.316696
Ni      -1.020681    0.117055   -0.137495
C       -3.067766   -0.545993   -0.422136
C       -1.958254   -1.533982   -0.287515
H       -3.519488   -0.484107   -1.414547
H       -3.830826   -0.601955    0.359325
H       -2.673320    0.549629   -0.265348
H       -1.690723   -2.042114   -1.217942
C       -1.942678   -2.426927    0.936674
H       -2.157089   -1.869442    1.855747
H       -2.701543   -3.217927    0.848876
H       -0.978127   -2.929719    1.066602

26
Ni-I-t_132, G=-630.014515 a.u.
C       -1.955765    0.619426    0.053713
C       -3.352550    0.473043    0.167581
C       -3.594197   -0.904408    0.196075
C       -2.335670   -1.534518    0.096941
N       -1.348612   -0.623750    0.011238
H       -4.082984    1.270917    0.222048
H       -4.553295   -1.399814    0.276815
H       -2.121851   -2.597334    0.084311
C       -1.075937    1.720605   -0.024964
H       -1.450831    2.747092   -0.014130
N        0.212383    1.495517   -0.116494
C        1.142068    2.604465   -0.213231
H        0.613293    3.566443   -0.251387
H        1.818463    2.616827    0.649346
H        1.756470    2.508527   -1.115893
Ni       0.588666   -0.380704   -0.139398
C        2.089020   -1.938324   -0.359752
C        2.483933   -0.492166   -0.273231
H        2.263138   -2.410164   -1.330336
H        2.476890   -2.566810    0.448296
H        0.936976   -2.074561   -0.225095
H        2.851439   -0.080427   -1.217869
C        3.320160   -0.072344    0.922829
H        2.889930   -0.432107    1.865746
H        4.347941   -0.464058    0.861575
H        3.398999    1.018132    0.990755

24
Ni-I-t_133, G=-649.096790 a.u.
C       -1.634342    0.817815   -0.033981
C       -3.010918    1.003108    0.046429
C       -3.827611   -0.127313    0.169070
C       -3.227836   -1.381749    0.204744
C       -1.830384   -1.481188    0.117590
N       -1.044155   -0.408754    0.000973
H       -4.905885   -0.024306    0.234621
H       -3.432127    2.003300    0.013549
H       -3.821072   -2.285113    0.299071
H       -1.338545   -2.448071    0.143204
C       -0.673465    1.917981   -0.164520
H       -1.019764    2.957693   -0.201025
O        0.538703    1.676471   -0.233839
Ni       0.963750   -0.201868   -0.154595
C        2.643441   -1.573074   -0.219144
C        2.855009   -0.105913   -0.287725
H        2.890546   -2.126506   -1.127981
H        3.044808   -2.059888    0.673628
H        1.488536   -1.818336   -0.112654
H        3.095576    0.285720   -1.279456
C        3.520784    0.624391    0.853231
H        3.201562    0.246976    1.831613
H        4.613147    0.508311    0.797662
H        3.309630    1.697670    0.806162

26
Ni-I-t_134, G=-650.242981 a.u.
C        1.551441    1.600409    0.171640
H        2.305648    2.377652    0.308257
N        0.290372    1.864928    0.101715
C       -0.163333    3.250055    0.208944
H       -0.711431    3.519614   -0.699653
H       -0.849059    3.339124    1.057704
H        0.671023    3.946527    0.345914
C        1.983610    0.236396    0.062780
C        3.165790   -0.447402    0.057648
O        0.938058   -0.671070   -0.099169
C        2.849648   -1.832359   -0.117146
H        4.151502   -0.015307    0.163128
C        1.497440   -1.925975   -0.209228
H        3.548645   -2.654925   -0.169314
H        0.804510   -2.740491   -0.345569
Ni      -0.833135    0.236049   -0.135063
C       -2.965502   -0.004283   -0.395383
C       -2.089288   -1.195167   -0.317728
H       -3.418257    0.186643   -1.370686
H       -3.691167    0.096206    0.416418
H       -2.331240    0.989374   -0.238024
H       -1.915228   -1.704768   -1.269318
C       -2.183214   -2.108067    0.884035
H       -2.272795   -1.549179    1.822822
H       -3.067373   -2.757654    0.805770
H       -1.313608   -2.769782    0.962285

28
Ni-I-t_135, G=-955.104987 a.u.
C        1.601333    0.813337    0.130294
C        2.997587    0.826052    0.230111
C        3.723309   -0.344947    0.020826
C        3.031606   -1.511422   -0.291520
C        1.639285   -1.467073   -0.358645
N        0.925096   -0.349736   -0.142190
H        4.806280   -0.340941    0.094326
H        3.501536    1.758687    0.460378
H        3.545886   -2.448320   -0.474388
H        1.076030   -2.361994   -0.586928
C        0.828411    2.040271    0.276915
H        1.365545    2.941288    0.561934
C       -1.597643    3.616678    0.221690
H       -2.153831    3.918493   -0.671347
H       -2.305617    3.539605    1.053833
H       -0.845982    4.375292    0.454752
P       -0.809716    1.979331   -0.068833
Ni      -1.029077   -0.295905   -0.241583
C       -2.833565   -1.498711   -0.361611
C       -1.518250   -2.151887   -0.136033
H       -3.288961   -1.698637   -1.334089
H       -3.552167   -1.621260    0.453472
H       -2.730157   -0.325095   -0.386974
H       -1.119433   -2.680486   -1.005696
C       -1.249274   -2.820105    1.193172
H       -1.610347   -2.219967    2.035793
H       -1.759145   -3.793655    1.241037
H       -0.182203   -3.012646    1.344859

24
Ni-I-t_136, G=-972.067544 a.u.
C       -1.760568    0.743324    0.013101
C       -3.154748    0.810145    0.101692
C       -3.890537   -0.375714    0.178266
C       -3.204700   -1.584735    0.162762
C       -1.804451   -1.574356    0.070636
N       -1.090333   -0.448057   -0.002295
H       -4.973158   -0.348972    0.248134
H       -3.649015    1.776247    0.109806
H       -3.728439   -2.532873    0.220499
H       -1.248197   -2.505840    0.056458
C       -0.949250    1.941004   -0.066987
H       -1.452715    2.906597   -0.057010
S        0.694848    1.895250   -0.172543
Ni       0.912403   -0.290635   -0.144003
C        2.472794   -1.830325   -0.318109
C        2.814119   -0.374561   -0.271794
H        2.685114   -2.319431   -1.271613
H        2.861220   -2.410887    0.523346
H        1.323791   -1.999213   -0.210137
H        3.129217    0.048097   -1.229109
C        3.581717    0.155665    0.919850
H        3.165294   -0.194461    1.871622
H        4.627631   -0.181977    0.877667
H        3.600480    1.250215    0.932673

22
Ni-I-t_137, G=-610.612473 a.u.
C       -1.866760    0.699210   -0.007877
C       -3.267018    0.519998    0.121015
C       -3.467916   -0.849848    0.238032
C       -2.183757   -1.454267    0.176430
N       -1.225011   -0.535749    0.030032
H       -4.017820    1.300198    0.125128
H       -4.411108   -1.368108    0.354234
H       -1.946249   -2.510610    0.234831
C       -1.019465    1.801387   -0.159999
H       -1.409504    2.824856   -0.202323
O        0.243545    1.651029   -0.254724
Ni       0.700793   -0.203245   -0.154805
C        2.411623   -1.539546   -0.186142
C        2.583990   -0.062157   -0.304780
H        2.684273   -2.118243   -1.072769
H        2.838515   -1.985388    0.717378
H        1.272491   -1.819905   -0.069185
H        2.847560    0.286047   -1.307088
C        3.273320    0.701849    0.805596
H        2.963027    0.347748    1.796531
H        4.369294    0.608581    0.750868
H        3.029944    1.767950    0.740840

22
Ni-I-t_138, G=-933.592174 a.u.
C       -2.006571    0.557268    0.045294
C       -3.387941    0.207270    0.164561
C       -3.439558   -1.171816    0.210541
C       -2.088735   -1.625635    0.118158
N       -1.235739   -0.608622    0.020592
H       -4.215665    0.903700    0.207607
H       -4.316632   -1.799559    0.298999
H       -1.739921   -2.652405    0.122327
C       -1.364333    1.777815   -0.044348
H       -1.942586    2.699979   -0.028427
S        0.330137    1.892489   -0.182216
Ni       0.691200   -0.297906   -0.141567
C        2.332472   -1.755931   -0.284177
C        2.585818   -0.274198   -0.289948
H        2.571803   -2.267694   -1.220341
H        2.772091   -2.285307    0.567156
H        1.200642   -1.991452   -0.156596
H        2.891721    0.117379   -1.263881
C        3.375034    0.315115    0.864214
H        2.995850   -0.030273    1.833895
H        4.440062    0.039255    0.810022
H        3.319912    1.408926    0.858647

22
Ni-I-t_139, G=-630.830659 a.u.
C       -1.938824    0.720923   -0.019483
C       -3.303403    0.580250    0.087728
C       -3.565729   -0.809656    0.223770
C       -2.354441   -1.442843    0.193052
O       -1.346675   -0.535949    0.046076
H       -4.028997    1.382697    0.069803
H       -4.530595   -1.284612    0.331372
H       -2.055119   -2.478242    0.260271
C       -1.010236    1.788787   -0.176120
H       -1.376306    2.818808   -0.234832
O        0.220228    1.572567   -0.247521
Ni       0.798946   -0.232956   -0.142807
C        2.545303   -1.518878   -0.180098
C        2.663423   -0.035655   -0.303924
H        2.838764   -2.080878   -1.070013
H        2.988285   -1.938074    0.727024
H        1.423087   -1.837985   -0.067501
H        2.860367    0.333238   -1.313936
C        3.306402    0.774747    0.792092
H        3.041662    0.411701    1.791214
H        4.401931    0.728036    0.702471
H        3.023032    1.829090    0.712163

22
Ni-I-t_140, G=-953.794118 a.u.
C        1.217991   -1.929394   -0.255103
C        2.574085   -2.053480   -0.170826
C        3.092860   -0.748535    0.039910
C        2.025199    0.124326    0.073612
O        0.850622   -0.617091   -0.106499
H        0.413288   -2.630641   -0.409533
H        3.134081   -2.974306   -0.252864
H        4.132440   -0.470314    0.150682
C        1.880231    1.518377    0.220331
H        2.794796    2.091243    0.367948
S        0.422520    2.311946    0.172588
Ni      -0.870995    0.401307   -0.129326
C       -3.011524    0.278300   -0.407254
C       -2.218461   -0.964448   -0.305600
H       -3.432298    0.489492   -1.392542
H       -3.740858    0.432477    0.392840
H       -2.322642    1.235024   -0.242595
H       -2.058248   -1.494666   -1.248203
C       -2.366955   -1.843697    0.913732
H       -2.430438   -1.260769    1.839595
H       -3.287759   -2.441304    0.841158
H       -1.540329   -2.555936    1.012401

33
Ni-I-t_141, G=-800.819140 a.u.
C        2.721697    0.355789    0.116970
C        0.901134   -1.341814   -0.070377
C        1.883000   -2.332655   -0.016086
C        3.250890   -1.975882    0.099424
C        3.699319   -0.672548    0.167022
C        2.674255    1.737409    0.146268
C        0.514825    1.026859   -0.041411
H        1.596212   -3.375386   -0.057932
H        3.980899   -2.781073    0.138022
H        4.750538   -0.425817    0.256010
H        3.462475    2.468843    0.226667
N        1.334366    2.102093    0.048381
N        1.379983   -0.027373    0.002767
C        0.879268    3.482857    0.045624
H        1.159833    3.978656    0.980674
H        1.322698    4.027746   -0.794090
H       -0.206452    3.489242   -0.053840
N       -0.431979   -1.405181   -0.186805
C       -1.006227   -2.731615   -0.313905
H       -2.073823   -2.651027   -0.517027
H       -0.547834   -3.293560   -1.143144
H       -0.876886   -3.332095    0.601488
Ni      -1.299956    0.291940   -0.165839
C       -3.211372    1.316003   -0.314078
C       -3.161615   -0.171382   -0.205642
H       -3.544487    1.705205   -1.279875
H       -3.728873    1.824254    0.506311
H       -2.131600    1.784986   -0.221506
H       -3.429887   -0.693934   -1.127712
C       -3.746131   -0.803938    1.044142
H       -3.419692   -0.279931    1.951114
H       -4.848249   -0.791587    1.036763
H       -3.436949   -1.850106    1.143458

37
Ni-I-t_142, G=-840.486701 a.u.
C       -2.784903    0.427832   -0.010642
C       -1.021432   -1.278929    0.050156
C       -1.965948   -2.250289    0.149510
C       -3.361163   -1.897025    0.177149
C       -3.770490   -0.596040    0.089651
C       -2.743571    1.801512   -0.091336
C       -0.575137    1.098581   -0.077604
H       -1.679298   -3.294132    0.196200
H       -4.093409   -2.692639    0.261527
H       -4.820778   -0.327434    0.103036
H       -3.540799    2.527598   -0.117860
N       -1.408314    2.166496   -0.130829
N       -1.433537    0.037014   -0.014947
C       -0.962776    3.558515   -0.199319
H       -1.437968    4.056044   -1.048259
H       -1.225050    4.081750    0.724180
H        0.118262    3.571544   -0.333155
N        0.426710   -1.427550   -0.055803
C        0.939821   -2.380899    0.973426
H        0.502278   -3.376877    0.841908
H        2.021476   -2.455311    0.867244
H        0.696387   -2.003451    1.967877
C        0.755626   -1.933817   -1.431874
H        1.838458   -1.985056   -1.540718
H        0.324460   -2.929913   -1.584004
H        0.348456   -1.245395   -2.174787
Ni       1.252519    0.426066    0.109322
C        3.063383    1.551314    0.486012
C        3.120439    0.067958    0.462338
H        3.238607    2.014288    1.460186
H        3.637341    2.048180   -0.301127
H        1.969082    1.945064    0.250749
H        3.211604   -0.387149    1.452677
C        3.981957   -0.598609   -0.591223
H        3.785379   -0.207647   -1.597130
H        5.049901   -0.436780   -0.384630
H        3.836233   -1.684877   -0.611348

29
Ni-I-t_143, G=-781.428581 a.u.
C        2.634362    0.241554    0.088902
C        0.799492   -1.444426   -0.113695
C        1.763225   -2.440228   -0.105681
C        3.139536   -2.097338   -0.001966
C        3.599411   -0.801104    0.094254
C        2.592109    1.622010    0.158409
C        0.424796    0.925321   -0.013918
H        1.446170   -3.473219   -0.180004
H        3.863757   -2.908328    0.000599
H        4.655070   -0.569083    0.171868
H        3.383118    2.349934    0.244506
N        1.251061    1.992416    0.093511
N        1.288959   -0.134319   -0.015024
C        0.797241    3.373669    0.137837
H        1.104491    3.844976    1.076949
H        1.217438    3.939068   -0.700123
H       -0.290852    3.380468    0.069009
O       -0.485581   -1.541464   -0.198245
Ni      -1.372340    0.144068   -0.165305
C       -3.385739    0.943360   -0.235208
C       -3.160766   -0.521126   -0.293843
H       -3.792389    1.399403   -1.141991
H       -3.913555    1.301417    0.654122
H       -2.349266    1.526740   -0.135179
H       -3.301870   -0.970264   -1.279669
C       -3.597793   -1.403336    0.854471
H       -3.416563   -0.925051    1.825260
H       -4.670532   -1.649109    0.803271
H       -3.040228   -2.345947    0.839086

37
Ni-I-t_144, G=-1127.133369 a.u.
C       -2.862622    0.616763   -0.078056
C       -1.241413   -1.228564    0.027377
C       -2.273773   -2.117197    0.021976
C       -3.636722   -1.662204   -0.031188
C       -3.929212   -0.328100   -0.082645
C       -2.731588    1.986043   -0.120297
C       -0.614448    1.140693   -0.019478
H       -2.069268   -3.182246    0.056750
H       -4.435451   -2.396090   -0.031967
H       -4.952438    0.028753   -0.125638
H       -3.478886    2.762224   -0.172652
N       -1.378420    2.262608   -0.085823
N       -1.544833    0.130177   -0.018763
C       -0.848242    3.626084   -0.087113
H       -1.364561    4.216766   -0.847091
H       -0.991724    4.087934    0.893786
H        0.214546    3.589649   -0.323111
C        0.881918   -2.571785    1.529533
H        0.319808   -3.508008    1.454626
H        1.950147   -2.803511    1.585791
H        0.591891   -2.048367    2.444579
C        0.929869   -2.559762   -1.386226
H        1.995161   -2.806912   -1.407715
H        0.351416   -3.487756   -1.338832
H        0.679096   -2.024902   -2.306239
P        0.581070   -1.489634    0.071346
Ni       1.260379    0.574558    0.113100
C        3.074376    1.763171    0.428327
C        3.157967    0.273914    0.298487
H        3.320844    2.150480    1.419672
H        3.610722    2.312048   -0.351316
H        1.982680    2.156058    0.279613
H        3.392442   -0.234861    1.236381
C        3.918536   -0.278263   -0.893534
H        3.563646    0.143548   -1.841714
H        4.990057   -0.043711   -0.815288
H        3.838092   -1.368462   -0.957493

29
Ni-I-t_145, G=-1104.411114 a.u.
C        2.693513    0.530374    0.100373
C        1.166832   -1.411172   -0.073496
C        2.269707   -2.233461   -0.043956
C        3.584343   -1.692143    0.056484
C        3.815360   -0.340232    0.128324
C        2.468335    1.889713    0.145649
C        0.413851    0.902119   -0.018318
H        2.122549   -3.305736   -0.099051
H        4.425890   -2.379152    0.076043
H        4.815344    0.071589    0.204318
H        3.157635    2.715774    0.221211
N        1.095946    2.073325    0.072247
N        1.411619   -0.040032    0.000195
C        0.468005    3.385821    0.091932
H        0.710346    3.907596    1.023114
H        0.815197    3.984445   -0.756111
H       -0.611497    3.253755    0.022789
S       -0.513502   -1.867123   -0.192886
Ni      -1.379312    0.158902   -0.149217
C       -3.360298    1.086000   -0.281168
C       -3.215572   -0.401193   -0.268474
H       -3.725263    1.511009   -1.220325
H       -3.912880    1.497746    0.569660
H       -2.318179    1.617623   -0.163443
H       -3.408246   -0.875165   -1.233544
C       -3.794851   -1.165555    0.906482
H       -3.514952   -0.708760    1.863898
H       -4.895651   -1.202126    0.867302
H       -3.431843   -2.198558    0.918302

33
Ni-I-t_146, G=-1144.064212 a.u.
C       -2.746602    0.622041   -0.105355
C       -1.216792   -1.286359   -0.171167
C       -2.271816   -2.130928   -0.323137
C       -3.612037   -1.612123   -0.345089
C       -3.848808   -0.269738   -0.239875
C       -2.557571    1.980333    0.009751
C       -0.479295    1.040555    0.052981
H       -2.098889   -3.195999   -0.430981
H       -4.438231   -2.305909   -0.455558
H       -4.855339    0.133163   -0.262885
H       -3.271863    2.788571    0.029366
N       -1.196139    2.193154    0.103201
N       -1.447946    0.077442   -0.070253
C       -0.608200    3.528420    0.216324
H       -0.763853    4.085362   -0.711539
H       -1.072204    4.065085    1.047294
H        0.459463    3.425077    0.404459
S        0.521034   -1.726190   -0.143248
C        0.670809   -2.489531    1.529062
H        0.088988   -3.412571    1.547931
H        1.729293   -2.722054    1.664772
H        0.333116   -1.798495    2.301972
Ni       1.350242    0.338660    0.062005
C        3.276296    1.329203    0.256115
C        3.225137   -0.139912    0.052110
H        3.630180    1.652851    1.237446
H        3.761991    1.888548   -0.548610
H        2.190559    1.804552    0.227192
H        3.478410   -0.728550    0.937584
C        3.751214   -0.712945   -1.247868
H        3.374969   -0.164766   -2.120031
H        4.849264   -0.660650   -1.279739
H        3.475420   -1.765915   -1.366611

28
Ni-I-t_147, G=-1148.937433 a.u.
C        3.565723   -1.730269    0.001568
C        2.191930   -1.972994   -0.081470
C        1.172685   -1.026249   -0.079715
C        4.265933   -0.521467    0.105229
C        1.233003    0.360900    0.001239
C        3.767513    0.779713    0.153468
C        2.434768    1.199331    0.109654
H        4.183060   -2.624851   -0.017786
H        1.886978   -3.012487   -0.155545
H        5.347393   -0.613096    0.154694
H        4.507305    1.573113    0.235486
C        0.565836    2.440551    0.083517
H       -0.146770    3.255467    0.092657
C        1.947822    2.523649    0.159020
H        2.540395    3.424520    0.239770
N        0.127055    1.148179   -0.011228
Cl      -0.488183   -1.675217   -0.201004
Ni      -1.629660    0.299763   -0.146375
C       -3.628555    1.122881   -0.278890
C       -3.432579   -0.345329   -0.249209
H       -3.998808    1.528137   -1.223128
H       -4.165979    1.536379    0.578917
H       -2.590060    1.686737   -0.179700
H       -3.572990   -0.851277   -1.207909
C       -3.894141   -1.134348    0.954758
H       -3.618620   -0.648891    1.898593
H       -4.989553   -1.235195    0.949150
H       -3.481763   -2.148712    0.953956

28
Ni-I-t_148, G=-1148.973707 a.u.
C        2.085586   -2.263455   -0.055233
C        1.106140   -1.301846   -0.071163
C        1.386414    0.082951   -0.000051
C        2.758862    0.470500    0.092759
C        3.769484   -0.526617    0.109111
C        3.440130   -1.861131    0.036727
H        1.827559   -3.315698   -0.112204
C        3.041593    1.857607    0.164495
H        4.807973   -0.217652    0.179558
H        4.214116   -2.621235    0.049221
C        2.008913    2.767761    0.142926
C        0.685704    2.296579    0.049198
H        4.074459    2.186591    0.235733
H        2.190836    3.835260    0.196062
H       -0.140091    3.000240    0.030814
N        0.367316    1.004725   -0.020610
Cl      -0.601880   -1.780674   -0.185596
Ni      -1.486125    0.294747   -0.151182
C       -3.397147    1.317062   -0.299283
C       -3.345869   -0.164194   -0.252219
H       -3.724346    1.744766   -1.249553
H       -3.895377    1.789592    0.551680
H       -2.310312    1.772822   -0.202261
H       -3.530421   -0.664665   -1.206115
C       -3.889636   -0.889098    0.957338
H       -3.570425   -0.424473    1.897781
H       -4.989568   -0.876825    0.945475
H       -3.583198   -1.939973    0.968692

28
Ni-I-t_149, G=-788.571642 a.u.
C        3.268509   -1.956950   -0.068822
C        1.879143   -2.081654   -0.150626
C        0.974255   -1.036041   -0.117419
C        4.069094   -0.810987    0.060711
C        1.152705    0.331379   -0.004029
C        3.695872    0.531092    0.143899
C        2.405196    1.072701    0.117922
H        3.811219   -2.897533   -0.112809
H        1.457283   -3.077458   -0.249147
H        5.138063   -1.000573    0.101840
H        4.508615    1.247663    0.240868
C        0.617793    2.437277    0.127566
H       -0.038657    3.297567    0.158131
C        2.005802    2.425129    0.199605
H        2.654898    3.284202    0.298684
N        0.094519    1.180381    0.004900
F       -0.365367   -1.391551   -0.214336
Ni      -1.632222    0.273143   -0.155554
C       -3.716191    0.837804   -0.248504
C       -3.330471   -0.585214   -0.275964
H       -4.149388    1.230757   -1.170908
H       -4.272230    1.160374    0.635753
H       -2.740288    1.525352   -0.155380
H       -3.392322   -1.073285   -1.252872
C       -3.613208   -1.482283    0.903927
H       -3.461767   -0.968800    1.860780
H       -4.656457   -1.831309    0.883541
H       -2.981081   -2.377212    0.882172

28
Ni-I-t_150, G=-788.606606 a.u.
C        1.719556   -2.387921   -0.124088
C        0.872379   -1.319083   -0.111828
C        1.289427    0.019864   -0.012193
C        2.688105    0.270681    0.083100
C        3.584549   -0.831896    0.072393
C        3.111093   -2.122842   -0.028446
H        1.337388   -3.399742   -0.204266
C        3.083876    1.629166    0.182519
H        4.651146   -0.642932    0.144710
H        3.802537   -2.958656   -0.036238
C        2.126259    2.620699    0.182516
C        0.763330    2.271151    0.083518
H        4.139285    1.875153    0.257539
H        2.399170    3.667425    0.257103
H       -0.001959    3.040584    0.082008
N        0.342977    1.012715   -0.011467
F       -0.504813   -1.503996   -0.202070
Ni      -1.492426    0.270362   -0.161450
C       -3.494273    1.087256   -0.256437
C       -3.283855   -0.372965   -0.273640
H       -3.877688    1.523071   -1.181640
H       -4.006338    1.480526    0.625711
H       -2.441769    1.649287   -0.168748
H       -3.401280   -0.855936   -1.247764
C       -3.675965   -1.222088    0.910154
H       -3.468167   -0.725098    1.864997
H       -4.753457   -1.443036    0.885217
H       -3.155346   -2.185947    0.895485

30
Ni-I-t_151, G=-744.668301 a.u.
C        2.773278    1.455470    0.164715
C        1.385704    1.005660    0.059477
C        3.773482    0.529178    0.159994
C        1.211858   -0.428434   -0.036667
C        2.272596   -1.392899   -0.044857
C        3.548146   -0.911294    0.054471
C        1.589433   -2.673540   -0.167102
H        2.043838   -3.653478   -0.210294
C        0.255655   -2.387955   -0.219023
H        4.802859    0.865387    0.237094
H        4.413849   -1.568207    0.057489
H       -0.582027   -3.063767   -0.312837
N        0.027841   -0.992028   -0.134850
H        3.009562    2.509666    0.243797
C        0.205793    3.121979    0.114218
H       -0.292877    3.501223   -0.785653
H       -0.419346    3.396450    0.972051
H        1.181229    3.603851    0.212996
N        0.264088    1.672577    0.032318
Ni      -1.313692    0.365722   -0.136225
C       -3.441978    0.782334   -0.316461
C       -2.930885   -0.619182   -0.266369
H       -3.872858    1.085571   -1.273295
H       -4.088214    1.063943    0.519461
H       -2.563453    1.551816   -0.195327
H       -2.949810   -1.147000   -1.223077
C       -3.277295   -1.482153    0.927489
H       -3.165530   -0.942898    1.875050
H       -4.321131   -1.822711    0.864928
H       -2.650936   -2.378874    0.970345

32
Ni-I-t_152, G=-783.599353 a.u.
C       -3.256702    1.874531    0.046780
C       -1.886537    1.986031   -0.054542
C       -0.886255    0.956312   -0.085763
C       -4.118127    0.749824    0.149987
C       -1.230618   -0.437744   -0.008368
C       -3.773949   -0.583393    0.176797
C       -2.476044   -1.133051    0.105437
H       -3.779072    2.830745    0.050518
H       -5.178468    0.981591    0.216731
H       -4.590079   -1.299829    0.261658
C       -0.748714   -2.577868    0.029701
H       -0.112004   -3.454067    0.011661
C       -2.126026   -2.516883    0.128028
H       -2.813587   -3.349316    0.205111
N       -0.206324   -1.321407   -0.053511
N        0.423944    1.201181   -0.189749
C        0.896364    2.569317   -0.329405
H        0.428834    3.079640   -1.184405
H        0.698819    3.172115    0.570340
H        1.972086    2.561404   -0.497684
H       -1.513767    3.002953   -0.112500
Ni       1.488792   -0.374809   -0.159780
C        3.479835   -1.249137   -0.279474
C        3.289190    0.237112   -0.187843
H        3.865762   -1.609966   -1.236508
H        4.038114   -1.692588    0.551466
H        2.459468   -1.810457   -0.196080
H        3.533535    0.768356   -1.112676
C        3.820120    0.927594    1.056503
H        3.528952    0.393857    1.969593
H        4.919796    0.995210    1.052233
H        3.436872    1.950730    1.140166

32
Ni-I-t_153, G=-783.619322 a.u.
C       -1.708829    2.307734   -0.022971
C       -0.800730    1.231432   -0.073014
C       -1.373994   -0.093050   -0.004717
C       -2.780339   -0.306512    0.107369
C       -3.645194    0.814206    0.153126
C       -3.093003    2.082313    0.086986
H       -1.342704    3.327086   -0.064837
C       -3.211938   -1.655439    0.165457
H       -4.717335    0.666330    0.239949
H       -3.751136    2.947878    0.123175
C       -2.294576   -2.684970    0.110117
C       -0.926017   -2.377935   -0.005097
H       -4.275037   -1.867288    0.253249
H       -2.608370   -3.723200    0.152213
H       -0.179152   -3.165041   -0.054718
N       -0.483847   -1.123565   -0.059671
N        0.545402    1.296769   -0.184724
C        1.148509    2.606279   -0.309150
H        1.007035    3.221969    0.595682
H        2.220256    2.506396   -0.482598
H        0.724599    3.171667   -1.155711
Ni       1.357395   -0.391660   -0.166193
C        3.227456   -1.521290   -0.296956
C        3.216408   -0.021358   -0.190916
H        3.568391   -1.915584   -1.258043
H        3.731336   -2.034679    0.528606
H        2.148808   -1.950582   -0.217135
H        3.518077    0.485605   -1.111906
C        3.831074    0.589139    1.055985
H        3.486431    0.083041    1.966071
H        4.931251    0.529417    1.042350
H        3.566644    1.647757    1.150511

36
Ni-I-t_154, G=-823.254553 a.u.
C       -3.371083   -1.797078    0.125543
C       -1.977540   -1.898440    0.101738
C       -1.025309   -0.876811    0.035194
C       -4.206479   -0.672972    0.074923
C       -1.291640    0.488302   -0.036916
C       -3.854318    0.671364   -0.018916
C       -2.567630    1.214415   -0.072988
H       -3.890594   -2.750355    0.187230
H       -1.596296   -2.913916    0.137207
H       -5.272189   -0.882327    0.107606
H       -4.674656    1.385217   -0.052574
N       -0.266176    1.375198   -0.095507
C       -0.817659    2.619316   -0.170978
H       -0.184281    3.495913   -0.227280
N        0.417638   -1.217723   -0.008357
C        0.798247   -2.130122    1.113523
H        0.556594   -1.652691    2.064895
H        0.281989   -3.093953    1.046668
H        1.871966   -2.307301    1.061401
C        0.715849   -1.869769   -1.325549
H        0.426183   -1.195954   -2.134028
H        1.785364   -2.067777   -1.385129
H        0.168611   -2.814435   -1.427105
C       -2.207002    2.575377   -0.162506
H       -2.881638    3.419096   -0.211212
Ni       1.458269    0.499443    0.097718
C        3.371423    1.476007    0.386697
C        3.274249   -0.015004    0.411626
H        3.639497    1.941344    1.338538
H        3.970038    1.880216   -0.434235
H        2.328778    1.970355    0.180608
H        3.357332   -0.439428    1.417045
C        4.056905   -0.793633   -0.627013
H        3.870641   -0.432865   -1.645840
H        5.138185   -0.709201   -0.445757
H        3.824640   -1.864393   -0.593352

36
Ni-I-t_155, G=-823.294350 a.u.
C       -1.791117   -2.231724    0.141724
C       -0.923524   -1.163379    0.046877
C       -1.441671    0.153728   -0.019397
C       -2.850493    0.370241   -0.004201
C       -3.714604   -0.749969    0.099175
C       -3.191051   -2.020991    0.175981
H       -1.416611   -3.249110    0.185414
C       -3.305445    1.710609   -0.091812
H       -4.788600   -0.590406    0.117285
H       -3.850093   -2.879314    0.256565
C       -2.392129    2.737422   -0.185019
C       -1.015529    2.433434   -0.177609
H       -4.372762    1.913319   -0.084794
H       -2.708034    3.772228   -0.256732
H       -0.278836    3.228679   -0.237751
N       -0.548579    1.191927   -0.093759
N        0.540147   -1.310638   -0.046054
C        1.062785   -2.221175    1.016917
H        0.651469   -3.230913    0.910507
H        2.147533   -2.276278    0.928898
H        0.796473   -1.822592    1.997275
C        0.885455   -1.859827   -1.398041
H        1.969269   -1.922184   -1.493453
H        0.451556   -2.858558   -1.526076
H        0.489282   -1.196476   -2.169114
Ni       1.298401    0.521253    0.103998
C        3.061765    1.747239    0.449183
C        3.161345    0.255027    0.438656
H        3.252458    2.219168    1.416344
H        3.615495    2.246095   -0.350952
H        1.967636    2.099741    0.235070
H        3.283068   -0.181033    1.434746
C        4.052293   -0.387624   -0.605008
H        3.837473   -0.024562   -1.617266
H        5.110591   -0.170547   -0.399920
H        3.957944   -1.479416   -0.603851

26
Ni-I-t_156, G=-725.249620 a.u.
C       -2.728836   -1.737290    0.197154
C       -1.354039   -1.232586    0.085640
C       -3.755055   -0.842554    0.181125
C       -1.234362    0.203658   -0.029482
C       -2.312992    1.133691   -0.048266
C       -3.573099    0.613707    0.057265
C       -1.654680    2.432529   -0.187383
H       -2.129368    3.402741   -0.242267
C       -0.311847    2.177950   -0.237282
H       -4.775966   -1.203177    0.262249
H       -4.461192    1.240042    0.052884
H        0.510089    2.871446   -0.339161
N       -0.057015    0.790000   -0.137271
H       -2.892403   -2.805673    0.288156
O       -0.302006   -1.906152    0.078192
Ni       1.302605   -0.537934   -0.118824
C        3.414015   -1.037493   -0.271354
C        2.942540    0.384447   -0.275446
H        3.856866   -1.374743   -1.211403
H        4.042075   -1.302164    0.583601
H        2.526330   -1.780560   -0.147941
H        2.973890    0.874470   -1.252190
C        3.308112    1.283912    0.882712
H        3.177879    0.789111    1.851535
H        4.362684    1.587291    0.807926
H        2.712790    2.202761    0.880941

28
Ni-I-t_157, G=-764.207401 a.u.
C        3.104100   -2.033777   -0.066208
C        1.728910   -2.099604   -0.144423
C        0.780967   -1.031337   -0.120133
C        3.990204   -0.930611    0.058552
C        1.148571    0.339961   -0.003579
C        3.690759    0.414013    0.137343
C        2.412008    1.009763    0.111477
H        3.603738   -3.000660   -0.107614
H        1.276884   -3.083803   -0.238169
H        5.045544   -1.190449    0.096353
H        4.533850    1.097223    0.230224
C        0.700716    2.475937    0.123339
H        0.082512    3.365190    0.153416
C        2.084459    2.391589    0.191461
H        2.782436    3.213383    0.286938
O       -0.481217   -1.302618   -0.207042
N        0.131322    1.240730    0.005581
Ni      -1.553285    0.251681   -0.153730
C       -3.627165    0.896085   -0.203516
C       -3.263626   -0.549792   -0.286000
H       -4.088596    1.317528   -1.100827
H       -4.185784    1.182952    0.692740
H       -2.662710    1.564642   -0.103431
H       -3.387791   -0.992557   -1.277822
C       -3.643133   -1.480978    0.845656
H       -3.485576   -1.014451    1.826046
H       -4.699700   -1.787759    0.792199
H       -3.032975   -2.389959    0.807842

28
Ni-I-t_158, G=-764.228537 a.u.
C        1.572922   -2.400400   -0.118603
C        0.693343   -1.312706   -0.113848
C        1.277127   -0.002513   -0.012514
C        2.686795    0.194451    0.080233
C        3.532770   -0.940753    0.071450
C        2.964616   -2.200377   -0.026432
H        1.161249   -3.401956   -0.194914
C        3.130819    1.537970    0.174624
H        4.608872   -0.811905    0.140826
H        3.612700   -3.073754   -0.033511
C        2.217610    2.572021    0.173611
C        0.841123    2.278974    0.078485
H        4.196562    1.742188    0.247290
H        2.538243    3.606463    0.244925
H        0.100946    3.074171    0.076235
N        0.385847    1.034777   -0.011403
O       -0.611990   -1.418804   -0.194965
Ni      -1.435058    0.248083   -0.158833
C       -3.416396    1.160442   -0.209308
C       -3.232143   -0.322022   -0.283685
H       -3.829137    1.628462   -1.107528
H       -3.933652    1.516848    0.686908
H       -2.378743    1.702108   -0.118490
H       -3.408145   -0.750173   -1.273770
C       -3.725278   -1.195358    0.849662
H       -3.524742   -0.743014    1.828780
H       -4.809112   -1.381531    0.786571
H       -3.218271   -2.165622    0.821482

32
Ni-I-t_159, G=-803.838357 a.u.
C       -3.330494    1.824293    0.076331
C       -1.943619    1.959484   -0.030015
C       -0.988208    0.942597   -0.073578
C       -4.143587    0.686382    0.167355
C       -1.220679   -0.437055   -0.012971
C       -3.766688   -0.653645    0.179450
C       -2.472098   -1.176820    0.101482
H       -3.866984    2.769874    0.092124
H       -5.209859    0.881246    0.239525
H       -4.570698   -1.382148    0.259290
O        0.364866    1.229811   -0.182760
N       -0.178481   -1.300491   -0.064402
C       -0.703848   -2.561481    0.011202
H       -0.052684   -3.425937   -0.012179
C       -2.085616   -2.538792    0.111968
H       -2.745247   -3.392552    0.183517
C        0.795859    2.595693   -0.417608
H        0.570205    3.212218    0.455579
H        1.869526    2.540849   -0.569797
H        0.308683    2.986053   -1.314028
H       -1.585005    2.980363   -0.078986
Ni       1.542472   -0.400189   -0.156709
C        3.545184   -1.196146   -0.284884
C        3.334840    0.266130   -0.161279
H        3.928508   -1.538344   -1.248451
H        4.073791   -1.664784    0.549952
H        2.509087   -1.773487   -0.228425
H        3.530532    0.833603   -1.075969
C        3.764311    0.958100    1.115185
H        3.480473    0.387022    2.007037
H        4.856732    1.082778    1.142278
H        3.332031    1.961046    1.203444

32
Ni-I-t_160, G=-803.824357 a.u.
C        3.486803   -1.330999    0.007171
C        2.064607   -1.451429   -0.068900
C        1.128411   -0.432399   -0.045884
C        4.189087   -0.166265    0.120605
C        1.146758    1.004891    0.037647
C        3.688778    1.176761    0.186613
C        2.418005    1.686735    0.152834
H        4.047112   -2.261248   -0.028948
H        5.270859   -0.254245    0.167996
H        4.469032    1.928977    0.278853
O       -0.134938   -0.985850   -0.141297
N       -0.030643    1.599160    0.001647
H        2.350261    2.766573    0.221049
C       -0.109285    3.058944    0.080734
H       -1.155341    3.362625    0.034255
H        0.309133    3.437831    1.022079
H        0.417954    3.539355   -0.753474
C        0.006161   -2.361564   -0.230633
C        1.315453   -2.683539   -0.189113
H        1.730843   -3.680425   -0.238653
H       -0.911695   -2.919877   -0.315878
Ni      -1.564209    0.371708   -0.143751
C       -3.684252    0.753169   -0.323841
C       -3.186406   -0.639997   -0.234713
H       -4.104263    1.044173   -1.289039
H       -4.317208    1.077803    0.506777
H       -2.785632    1.522050   -0.221443
H       -3.221280   -1.201165   -1.172668
C       -3.501259   -1.455438    1.000675
H       -3.374834   -0.874134    1.921628
H       -4.542276   -1.809814    0.978875
H       -2.867960   -2.346844    1.073287

32
Ni-I-t_161, G=-803.875141 a.u.
C       -1.766970    2.284172   -0.002204
C       -0.894641    1.222116   -0.058360
C       -1.369151   -0.113989   -0.003278
C       -2.767203   -0.354432    0.110603
C       -3.654931    0.752418    0.168085
C       -3.159120    2.034153    0.112566
H       -1.416670    3.308351   -0.041394
C       -3.184329   -1.708636    0.157548
H       -4.721865    0.572773    0.255393
H       -3.834595    2.882205    0.156631
C       -2.247671   -2.717554    0.091997
C       -0.883528   -2.383867   -0.019510
H       -4.242757   -1.937471    0.244378
H       -2.538263   -3.761708    0.124629
H       -0.129960   -3.163210   -0.072317
N       -0.448860   -1.127356   -0.065121
C        1.047028    2.646993   -0.390350
H        0.869617    3.272663    0.488103
H        2.112809    2.502838   -0.541616
H        0.594583    3.089335   -1.281552
O        0.488216    1.330105   -0.170839
Ni       1.395551   -0.418139   -0.162067
C        3.281996   -1.467853   -0.306583
C        3.257951    0.009081   -0.170720
H        3.613280   -1.847258   -1.275523
H        3.753635   -2.005273    0.520891
H        2.182272   -1.905674   -0.245954
H        3.513986    0.556009   -1.082590
C        3.777594    0.631432    1.107415
H        3.433668    0.091334    1.997279
H        4.877272    0.620931    1.124105
H        3.471701    1.678484    1.206708

30
Ni-I-t_162, G=-1031.274053 a.u.
C        3.033064    0.951841    0.275329
C        1.617627    0.761123    0.074847
C        3.878553   -0.127512    0.287740
C        1.169530   -0.601399   -0.066860
C        2.067689   -1.724699   -0.076303
C        3.408400   -1.478608    0.107169
C        1.221322   -2.878886   -0.277657
H        1.530561   -3.912779   -0.340128
C       -0.056530   -2.398255   -0.365642
H        4.943003    0.029750    0.429335
H        4.133126   -2.288497    0.119375
H       -0.973861   -2.948054   -0.519550
N       -0.094186   -1.001585   -0.221437
H        3.431288    1.952892    0.400896
C        0.853632    3.599248    0.191101
H        1.940543    3.708571    0.201691
H        0.431663    4.248051   -0.583368
H        0.451347    3.926412    1.158041
P        0.329009    1.867766   -0.121314
Ni      -1.445884    0.345831   -0.245991
C       -3.602180    0.645044   -0.243713
C       -3.024624   -0.717696   -0.073668
H       -4.136451    0.804840   -1.183077
H       -4.178179    1.003369    0.613795
H       -2.760398    1.462362   -0.308816
H       -3.088449   -1.358811   -0.956128
C       -3.193476   -1.434956    1.244945
H       -3.041750   -0.767901    2.100640
H       -4.211524   -1.844458    1.323014
H       -2.500034   -2.275889    1.338077

36
Ni-I-t_163, G=-1109.899109 a.u.
C        3.624667    1.611001   -0.012739
C        2.239212    1.793210    0.032854
C        1.222441    0.830901    0.030006
C        4.377522    0.430902   -0.078434
C        1.386897   -0.555905   -0.020440
C        3.934537   -0.889958   -0.114705
C        2.618130   -1.360001   -0.090483
H        4.208012    2.528846    0.003460
H        1.919760    2.831995    0.076589
H        5.455494    0.566160   -0.105738
H        4.707857   -1.653657   -0.167270
N        0.308516   -1.396867   -0.012605
C        0.797477   -2.668445   -0.075211
H        0.119511   -3.512994   -0.081680
C       -0.743434    2.414148    1.551774
H       -0.508979    1.856080    2.462432
H       -0.088739    3.288776    1.484181
H       -1.781132    2.756678    1.615007
C       -0.802747    2.426971   -1.363714
H       -0.615814    1.873894   -2.288291
H       -1.836284    2.785219   -1.379091
H       -0.131924    3.290716   -1.317043
C        2.185635   -2.700582   -0.124795
H        2.811274   -3.581088   -0.177717
P       -0.573058    1.313584    0.085521
Ni      -1.492849   -0.643032    0.112428
C       -3.403722   -1.706580    0.349203
C       -3.341544   -0.204168    0.276796
H       -3.721433   -2.100686    1.317455
H       -3.971657   -2.166611   -0.464554
H       -2.360071   -2.192644    0.215825
H       -3.543396    0.284983    1.233447
C       -4.045058    0.462892   -0.891019
H       -3.732901    0.045094   -1.855609
H       -5.134042    0.329971   -0.816340
H       -3.859582    1.542166   -0.912193

36
Ni-I-t_164, G=-1109.937641 a.u.
C        2.061754    2.152896    0.037495
C        1.121385    1.137492    0.030828
C        1.555236   -0.218717   -0.017922
C        2.951605   -0.511569   -0.067506
C        3.881361    0.561380   -0.057422
C        3.446291    1.866779   -0.003883
H        1.744485    3.191810    0.073972
C        3.348237   -1.871296   -0.125281
H        4.943014    0.334063   -0.093110
H        4.161885    2.682673    0.004296
C        2.390050   -2.858703   -0.131960
C        1.031814   -2.489348   -0.074959
H        4.405673   -2.117964   -0.164176
H        2.654442   -3.909302   -0.177159
H        0.263852   -3.256566   -0.075633
N        0.611689   -1.227576   -0.017513
C       -1.086521    2.420042   -1.404909
H       -0.822037    1.883016   -2.319833
H       -2.158644    2.635715   -1.425766
H       -0.536881    3.366374   -1.372212
P       -0.693999    1.380218    0.062709
C       -1.056292    2.457611    1.509739
H       -0.527571    3.413561    1.437406
H       -2.132289    2.653249    1.552442
H       -0.758470    1.950926    2.431703
Ni      -1.304397   -0.689003    0.114453
C       -3.063253   -2.000358    0.400413
C       -3.191350   -0.501239    0.297635
H       -3.321134   -2.409187    1.380392
H       -3.580324   -2.543233   -0.396101
H       -1.971460   -2.349814    0.263573
H       -3.444017   -0.023098    1.247706
C       -3.993487    0.042689   -0.870481
H       -3.642317   -0.349034   -1.832517
H       -5.053510   -0.233393   -0.774193
H       -3.954388    1.136106   -0.914238

26
Ni-I-t_165, G=-1048.227172 a.u.
C       -2.962576   -1.411203    0.188276
C       -1.549322   -1.076038    0.087318
C       -3.902669   -0.421101    0.158027
C       -1.247309    0.314086   -0.030763
C       -2.233008    1.347970   -0.068882
C       -3.551947    0.985615    0.026524
C       -1.472041    2.578474   -0.211940
H       -1.862781    3.584687   -0.280257
C       -0.151392    2.206478   -0.246304
H       -4.954689   -0.677413    0.231774
H       -4.350806    1.722188    0.006424
H        0.723529    2.831260   -0.348561
N       -0.014620    0.819368   -0.130500
H       -3.245389   -2.454031    0.283722
S       -0.295599   -2.184760    0.089906
Ni       1.378503   -0.463200   -0.127368
C        3.521284   -0.774780   -0.353644
C        2.957642    0.601954   -0.253496
H        3.933038   -1.034621   -1.331325
H        4.204075   -1.046302    0.456248
H        2.687551   -1.589360   -0.220925
H        2.926381    1.159158   -1.192722
C        3.270165    1.434411    0.968718
H        3.201586    0.853412    1.895120
H        4.295198    1.828197    0.903762
H        2.603192    2.297805    1.055047

28
Ni-I-t_166, G=-1087.186065 a.u.
C        3.501543   -1.770832    0.000567
C        2.136621   -1.987422   -0.078945
C        1.069552   -1.053117   -0.082280
C        4.246285   -0.573810    0.101441
C        1.241049    0.349795    0.001468
C        3.777471    0.725033    0.147658
C        2.439753    1.158919    0.104728
H        4.104133   -2.677523   -0.017918
H        1.826455   -3.027147   -0.150072
H        5.325689   -0.697814    0.148250
H        4.526754    1.511319    0.226523
C        0.598695    2.445147    0.080333
H       -0.103379    3.270189    0.089064
C        1.981960    2.500270    0.152982
H        2.597234    3.387070    0.231118
N        0.147845    1.159976   -0.010534
S       -0.559685   -1.656603   -0.196293
Ni      -1.582486    0.280983   -0.141046
C       -3.600570    1.152857   -0.245379
C       -3.377709   -0.334465   -0.259268
H       -4.004992    1.566789   -1.173271
H       -4.169794    1.515176    0.616733
H       -2.597814    1.730343   -0.133146
H       -3.565594   -0.797620   -1.231548
C       -3.928891   -1.143139    0.900353
H       -3.663873   -0.698129    1.867351
H       -5.027548   -1.215893    0.860547
H       -3.532135   -2.163888    0.888130

28
Ni-I-t_167, G=-1087.212241 a.u.
C        2.038933   -2.274247   -0.052999
C        1.019352   -1.327352   -0.072622
C        1.391459    0.052286   -0.000311
C        2.767781    0.433749    0.089340
C        3.767250   -0.570722    0.106018
C        3.394994   -1.897641    0.035474
H        1.778296   -3.327140   -0.107412
C        3.062174    1.817642    0.157127
H        4.811888   -0.280469    0.173633
H        4.155819   -2.673784    0.047567
C        2.041050    2.741140    0.135077
C        0.712743    2.281783    0.045080
H        4.099726    2.135724    0.225838
H        2.236281    3.807294    0.185226
H       -0.110868    2.989521    0.026100
N        0.390422    0.993555   -0.019995
S       -0.681466   -1.764202   -0.180852
Ni      -1.447075    0.271573   -0.143890
C       -3.375483    1.356252   -0.262915
C       -3.294786   -0.148886   -0.262178
H       -3.737535    1.796200   -1.196560
H       -3.914383    1.776165    0.592695
H       -2.326035    1.831387   -0.150296
H       -3.522397   -0.598814   -1.231822
C       -3.936419   -0.886719    0.897973
H       -3.638440   -0.461223    1.864033
H       -5.036391   -0.849190    0.844415
H       -3.641647   -1.941060    0.898721

32
Ni-I-t_168, G=-1126.831671 a.u.
C       -3.565198   -1.657994   -0.294713
C       -2.183388   -1.866072   -0.274713
C       -1.165634   -0.917191   -0.143240
C       -4.300971   -0.468174   -0.215611
C       -1.294601    0.467505   -0.031912
C       -3.838939    0.841634   -0.097490
C       -2.516342    1.286970   -0.018007
H       -4.159487   -2.562533   -0.399690
H       -1.863745   -2.899199   -0.384505
H       -5.380495   -0.583905   -0.260578
H       -4.600871    1.617522   -0.062344
C       -0.678329    2.560026    0.162069
H        0.012692    3.388111    0.258581
C       -2.064375    2.617127    0.107463
H       -2.678766    3.505754    0.155353
N       -0.208270    1.280532    0.080697
S        0.553556   -1.505648   -0.195653
C        0.672149   -2.416602    1.400535
H        1.709076   -2.749176    1.483996
H        0.416395   -1.765867    2.237437
H        0.015146   -3.287738    1.367916
Ni       1.557184    0.447045    0.078251
C        3.525117    1.357829    0.291917
C        3.384968   -0.114124    0.083612
H        3.905995    1.652105    1.272516
H        4.049704    1.882171   -0.511799
H        2.482402    1.893003    0.270177
H        3.599647   -0.714192    0.972371
C        3.911022   -0.714936   -1.203908
H        3.587301   -0.147831   -2.084683
H        5.010677   -0.723111   -1.207140
H        3.581291   -1.751727   -1.329080

32
Ni-I-t_169, G=-1126.869879 a.u.
C       -2.045071   -2.175144   -0.350926
C       -1.081260   -1.203315   -0.169357
C       -1.445657    0.165496   -0.054839
C       -2.828952    0.516031   -0.104650
C       -3.798680   -0.507852   -0.270811
C       -3.415034   -1.824605   -0.392499
H       -1.754119   -3.215153   -0.466604
C       -3.168251    1.887397    0.012259
H       -4.848740   -0.232879   -0.308245
H       -4.158803   -2.602708   -0.529465
C       -2.172107    2.825103    0.164655
C       -0.831340    2.395578    0.197448
H       -4.213193    2.182908   -0.021357
H       -2.394840    3.882247    0.256598
H       -0.032634    3.121461    0.312463
N       -0.464611    1.119947    0.091302
S        0.669614   -1.616242   -0.130371
C        0.839366   -2.353277    1.550872
H        0.281465   -3.291218    1.579695
H        1.902334   -2.558095    1.696442
H        0.477798   -1.664944    2.315612
Ni       1.407615    0.453671    0.072270
C        3.272764    1.584881    0.239989
C        3.285880    0.103881    0.037527
H        3.641357    1.921316    1.211734
H        3.723420    2.157493   -0.575619
H        2.180344    2.000432    0.237167
H        3.585474   -0.465713    0.921575
C        3.843648   -0.441502   -1.260926
H        3.439172    0.082250   -2.135147
H        4.937055   -0.327382   -1.289168
H        3.627329   -1.508588   -1.374848

26
Ni-I-t_170, G=-1110.464650 a.u.
C        2.467330   -1.921808   -0.045494
C        1.341557   -1.124295   -0.072130
C        1.406403    0.257926    0.008912
C        2.668749    0.913473    0.124684
C        3.829270    0.116278    0.153412
C        3.719428   -1.269900    0.069522
H        4.811907    0.573289    0.240404
H        4.616720   -1.882051    0.091984
C        0.960861    2.386022    0.098101
H        0.347202    3.279377    0.108884
N        0.367494    1.144590   -0.007427
C        2.339769    2.306319    0.180681
H        3.026326    3.138061    0.269837
H        2.402131   -3.002494   -0.109867
Cl      -0.343985   -1.753283   -0.215066
Ni      -1.363785    0.315628   -0.151677
C       -3.313095    1.245916   -0.273329
C       -3.195206   -0.236506   -0.255658
H       -3.669148    1.678089   -1.211574
H       -3.834540    1.679594    0.585174
H       -2.251581    1.757706   -0.170194
H       -3.392804   -0.721497   -1.215263
C       -3.723843   -0.997317    0.943043
H       -3.408846   -0.536676    1.887580
H       -4.824324   -1.030281    0.945806
H       -3.369122   -2.033656    0.941824

26
Ni-I-t_171, G=-750.091698 a.u.
C        2.105431   -2.088394   -0.131772
C        1.094801   -1.160142   -0.124749
C        1.316187    0.195724   -0.002810
C        2.633486    0.711575    0.125947
C        3.696850   -0.218393    0.122484
C        3.426525   -1.578945   -0.003617
H        4.726982    0.115685    0.217320
H        4.249288   -2.288314   -0.005517
C        1.069889    2.345214    0.151325
H        0.547237    3.293823    0.191740
N        0.360191    1.172712    0.010819
C        2.437944    2.127899    0.225231
H        3.199154    2.889130    0.335869
H        1.909007   -3.150199   -0.229429
F       -0.281153   -1.487440   -0.242266
Ni      -1.344047    0.292981   -0.161094
C       -3.377215    1.006189   -0.222292
C       -3.097752   -0.446199   -0.284418
H       -3.794560    1.449855   -1.129355
H       -3.909467    1.346693    0.670561
H       -2.360032    1.624745   -0.120703
H       -3.232101   -0.904458   -1.268186
C       -3.470035   -1.338935    0.878482
H       -3.254619   -0.861359    1.842364
H       -4.541332   -1.592354    0.870142
H       -2.913869   -2.282289    0.837610

34
Ni-I-t_172, G=-784.777112 a.u.
C       -2.780861   -1.232519    0.174504
C       -1.462642   -0.806849    0.063644
C       -1.212525    0.556308   -0.040363
C       -2.231574    1.547763   -0.045447
C       -3.562820    1.099176    0.068223
C       -3.817098   -0.267166    0.176145
H       -3.030441   -2.287185    0.257838
H       -4.391302    1.803812    0.071719
H       -4.844602   -0.610877    0.263489
C       -0.175936    2.468923   -0.240234
H        0.663606    3.144879   -0.346209
C       -0.116547   -2.423412    1.293331
H        0.823552   -2.984966    1.275194
H       -0.106379   -1.731630    2.138236
H       -0.946325   -3.131603    1.423817
N        0.031487    1.112564   -0.155435
N       -0.254570   -1.648263    0.036288
C       -0.271543   -2.563508   -1.130895
H        0.667060   -3.126753   -1.167264
H       -1.106665   -3.275057   -1.073295
H       -0.372602   -1.973024   -2.043901
C       -1.524758    2.787331   -0.177179
H       -1.945812    3.783350   -0.222986
Ni       1.318934   -0.225600   -0.144952
C        3.452381   -0.682013   -0.286058
C        2.939219    0.731725   -0.277607
H        3.910386   -1.003776   -1.225475
H        4.096071   -0.937429    0.561767
H        2.578746   -1.441740   -0.162145
H        3.012171    1.234276   -1.245523
C        3.323436    1.621607    0.888737
H        3.207886    1.105785    1.849681
H        4.370070    1.957791    0.817464
H        2.693613    2.516646    0.919480

28
Ni-I-t_173, G=-764.207401 a.u.
C        3.104100   -2.033777   -0.066208
C        1.728910   -2.099604   -0.144423
C        0.780967   -1.031337   -0.120132
C        3.990204   -0.930611    0.058552
C        1.148571    0.339961   -0.003579
C        3.690759    0.414013    0.137343
C        2.412008    1.009763    0.111477
H        3.603738   -3.000660   -0.107614
H        1.276884   -3.083803   -0.238169
H        5.045544   -1.190449    0.096353
H        4.533850    1.097223    0.230224
C        0.700716    2.475937    0.123339
H        0.082512    3.365190    0.153417
C        2.084459    2.391589    0.191461
H        2.782436    3.213383    0.286938
O       -0.481217   -1.302618   -0.207042
N        0.131322    1.240730    0.005581
Ni      -1.553285    0.251681   -0.153730
C       -3.627165    0.896085   -0.203516
C       -3.263626   -0.549792   -0.286000
H       -4.088596    1.317528   -1.100827
H       -4.185784    1.182952    0.692740
H       -2.662710    1.564642   -0.103431
H       -3.387791   -0.992557   -1.277822
C       -3.643133   -1.480978    0.845656
H       -3.485576   -1.014451    1.826046
H       -4.699700   -1.787759    0.792199
H       -3.032975   -2.389959    0.807842

30
Ni-I-t_174, G=-765.351726 a.u.
C       -2.159341    1.954917    0.026960
C       -1.125665    1.038212   -0.020127
C       -1.392942   -0.322706    0.021045
C       -2.707003   -0.843440    0.118313
C       -3.768888    0.087583    0.170317
C       -3.484697    1.448158    0.123189
H       -4.801536   -0.244883    0.242746
H       -4.301153    2.164479    0.160737
C       -1.150357   -2.480738    0.029067
H       -0.630883   -3.431996    0.004380
N       -0.441215   -1.301460   -0.035068
O        0.262300    1.296262   -0.102277
C       -2.517773   -2.264262    0.122469
H       -3.281624   -3.028701    0.183655
C        0.666179    2.625426   -0.441024
H        1.749467    2.610273   -0.544830
H        0.198055    2.929543   -1.383298
H        0.377574    3.317115    0.357243
H       -1.989091    3.025700   -0.003864
Ni       1.275304   -0.426903   -0.147618
C        3.220690   -1.342185   -0.309264
C        3.101574    0.137802   -0.201887
H        3.574392   -1.717784   -1.272405
H        3.743089   -1.829521    0.519607
H        2.159283   -1.861295   -0.231678
H        3.330385    0.676381   -1.126486
C        3.626504    0.811960    1.050947
H        3.320385    0.274487    1.956783
H        4.726286    0.864802    1.056275
H        3.257255    1.840423    1.138122

30
Ni-I-t_175, G=-765.333713 a.u.
C        2.338275   -1.305823   -0.033829
C        1.296236   -0.398683   -0.038683
C        1.329163    0.998944    0.054980
C        2.653878    1.488112    0.171153
C        3.755015    0.604845    0.182620
C        3.645341   -0.782805    0.083610
H        2.831499    2.555659    0.251946
H        4.747663    1.040511    0.274039
H        4.521478   -1.422415    0.095540
C        0.132238    3.076224    0.107204
H       -0.893298    3.456809    0.065111
H        0.580115    3.440252    1.048205
H        0.693021    3.547319   -0.718727
C        0.360479   -2.402834   -0.237550
H       -0.493153   -3.052902   -0.341610
N        0.124364    1.630762    0.019621
O        0.071061   -1.041891   -0.161543
C        1.697981   -2.604666   -0.164892
H        2.181686   -3.571695   -0.202372
Ni      -1.325814    0.356941   -0.148099
C       -3.442001    0.755133   -0.295853
C       -2.954335   -0.648921   -0.258397
H       -3.884275    1.077138   -1.241845
H       -4.064086    1.057182    0.552273
H       -2.540717    1.518815   -0.190082
H       -3.025387   -1.179070   -1.212353
C       -3.286609   -1.503216    0.948711
H       -3.133917   -0.954839    1.886524
H       -4.333480   -1.845023    0.934853
H       -2.657369   -2.400167    0.985846

34
Ni-I-t_176, G=-1071.413221 a.u.
C        3.031328    0.728936    0.183594
C        1.651892    0.542706    0.071467
C        1.171011   -0.770361   -0.042141
C        2.028710   -1.911462   -0.058243
C        3.412102   -1.689063    0.058268
C        3.895609   -0.385362    0.178754
H        3.450597    1.728840    0.272582
H        4.109010   -2.524426    0.052676
H        4.966448   -0.220701    0.267930
C       -0.129657   -2.521203   -0.267124
H       -1.056385   -3.067247   -0.387891
C        0.476660    2.804348    1.535097
H       -0.283979    3.592610    1.534760
H        0.333584    2.182449    2.423488
H        1.467808    3.267702    1.585078
N       -0.145346   -1.147696   -0.164856
C        0.712263    2.942409   -1.335241
H       -0.044874    3.732613   -1.383278
H        1.694649    3.400719   -1.179061
H        0.720260    2.408908   -2.290100
C        1.153690   -3.034146   -0.206100
H        1.428353   -4.079339   -0.265831
P        0.303543    1.750748    0.021983
Ni      -1.435086    0.212793   -0.167204
C       -3.568119    0.581179   -0.347985
C       -3.047761   -0.813328   -0.240941
H       -3.992653    0.847898   -1.319211
H       -4.233955    0.886974    0.465259
H       -2.699782    1.371791   -0.235261
H       -3.091243   -1.386671   -1.169370
C       -3.396432   -1.614964    0.997393
H       -3.303509   -1.012175    1.908995
H       -4.430151   -1.993500    0.956578
H       -2.735270   -2.480136    1.107815

28
Ni-I-t_177, G=-1087.186065 a.u.
C        3.501544   -1.770831    0.000566
C        2.136621   -1.987422   -0.078945
C        1.069552   -1.053117   -0.082279
C        4.246285   -0.573809    0.101440
C        1.241049    0.349795    0.001468
C        3.777471    0.725034    0.147658
C        2.439752    1.158919    0.104728
H        4.104134   -2.677523   -0.017919
H        1.826456   -3.027147   -0.150072
H        5.325689   -0.697813    0.148249
H        4.526753    1.511320    0.226523
C        0.598694    2.445146    0.080334
H       -0.103380    3.270189    0.089065
C        1.981959    2.500270    0.152982
H        2.597233    3.387071    0.231118
N        0.147845    1.159976   -0.010534
S       -0.559685   -1.656604   -0.196291
Ni      -1.582486    0.280983   -0.141046
C       -3.600569    1.152858   -0.245379
C       -3.377709   -0.334464   -0.259269
H       -4.004993    1.566790   -1.173270
H       -4.169791    1.515177    0.616734
H       -2.597813    1.730343   -0.133150
H       -3.565594   -0.797618   -1.231549
C       -3.928894   -1.143139    0.900351
H       -3.663874   -0.698130    1.867350
H       -5.027551   -1.215889    0.860544
H       -3.532140   -2.163889    0.888127

30
Ni-I-t_178, G=-1088.353885 a.u.
C       -2.450144   -1.803930   -0.381877
C       -1.319356   -1.014221   -0.198072
C       -1.456493    0.366479   -0.047492
C       -2.731668    1.006781   -0.058654
C       -3.868129    0.195424   -0.228832
C       -3.718590   -1.183497   -0.386249
H       -4.863941    0.632659   -0.244855
H       -4.600822   -1.803082   -0.523656
C       -1.060126    2.492547    0.217639
H       -0.467724    3.390151    0.355061
N       -0.439389    1.264933    0.118393
C       -2.438011    2.396932    0.119672
H       -3.142886    3.216836    0.167867
H       -2.365488   -2.878197   -0.520719
S        0.384849   -1.582495   -0.176744
C        0.514272   -2.317631    1.506149
H        1.564052   -2.567243    1.679053
H        0.164966   -1.604762    2.254544
H       -0.089960   -3.226843    1.538565
Ni       1.309573    0.451629    0.080400
C        3.241211    1.445771    0.284258
C        3.157547   -0.033236    0.057609
H        3.627815    1.743303    1.262411
H        3.741650    2.000916   -0.515308
H        2.181566    1.939624    0.281373
H        3.435359   -0.629713    0.932194
C        3.711051   -0.584506   -1.243479
H        3.345294   -0.019627   -2.109893
H        4.811231   -0.544724   -1.267064
H        3.419593   -1.630979   -1.385675

34
Ni-I-t_179, G=-805.016904 a.u.
C       -2.297469    1.477673   -0.043963
C       -1.274228    0.532872   -0.039860
C       -1.419281   -0.836208    0.063994
C       -2.732969   -1.295264    0.180723
C       -3.803649   -0.378990    0.185308
C       -3.611658    0.999200    0.074261
H       -2.942643   -2.356805    0.267364
H       -4.813581   -0.765474    0.277380
H       -4.459253    1.676493    0.078875
C       -0.195934   -2.561778   -1.136210
H        0.749345   -3.109953   -1.159855
H       -1.019417   -3.282596   -1.069398
H       -0.302631   -1.983196   -2.056188
C       -0.303403    2.524129   -0.251334
H        0.568261    3.148508   -0.360090
N       -0.192591   -1.634597    0.035149
C       -0.038260   -2.412091    1.301268
H       -0.855181   -3.132536    1.427067
H        0.908587   -2.957269    1.271936
H       -0.035324   -1.725502    2.150482
O       -0.041787    1.145511   -0.162157
C       -1.630816    2.759932   -0.183405
H       -2.093568    3.736103   -0.229621
Ni       1.353255   -0.232752   -0.145818
C        3.479192   -0.605754   -0.321507
C        2.963458    0.784563   -0.270182
H        3.902753   -0.916311   -1.279180
H        4.119442   -0.896217    0.516132
H        2.590613   -1.380437   -0.196086
H        2.973922    1.316828   -1.225034
C        3.268289    1.643751    0.935935
H        3.172311    1.087806    1.875841
H        4.298406    2.026209    0.886773
H        2.609625    2.517287    0.987547

28
Ni-I-t_180, G=-784.430753 a.u.
C        3.056456   -2.105065   -0.079054
C        1.683371   -2.115376   -0.143879
C        0.768065   -1.011456   -0.111655
C        3.991518   -1.031327    0.037621
C        1.239089    0.331098    0.002680
C        3.755158    0.317736    0.118825
C        2.481763    0.951380    0.103241
H        3.517264   -3.089024   -0.124939
H        1.188745   -3.078756   -0.233251
H        5.034091   -1.335980    0.065070
H        4.616466    0.974780    0.203547
C        0.864476    2.516638    0.135436
H        0.203934    3.369674    0.163317
C        2.207804    2.366065    0.187630
H        2.938496    3.158000    0.276051
O       -0.490357   -1.220372   -0.185058
O        0.248836    1.287983    0.022501
Ni      -1.635818    0.267652   -0.144320
C       -3.714449    0.880877   -0.215562
C       -3.316644   -0.557977   -0.289750
H       -4.177968    1.279589   -1.121185
H       -4.281942    1.152045    0.678531
H       -2.770164    1.566868   -0.117979
H       -3.377346   -1.004223   -1.285553
C       -3.662103   -1.502311    0.834370
H       -3.546488   -1.036826    1.819399
H       -4.706148   -1.837317    0.745699
H       -3.030874   -2.395662    0.793302

26
Ni-I-t_181, G=-745.952827 a.u.
C        1.352897    2.367570    0.154860
C        2.657599    2.006311    0.203488
C        2.713365    0.558396    0.105768
C        1.386389    0.161558    0.003158
C        3.693977   -0.452003    0.090535
C        0.879775   -1.135466   -0.115477
C        1.883950   -2.122176   -0.128239
C        3.244955   -1.769198   -0.026597
H        4.751989   -0.223000    0.166097
H        0.842062    3.317288    0.191940
H        3.490793    2.689881    0.298120
H        3.979836   -2.570607   -0.041164
O        0.530758    1.253993    0.030659
O       -0.428407   -1.336438   -0.201246
H        1.591160   -3.163995   -0.217658
Ni      -1.351097    0.265345   -0.148833
C       -3.379607    1.092591   -0.185100
C       -3.097001   -0.381417   -0.298403
H       -3.835744    1.543632   -1.070995
H       -3.922568    1.380369    0.720183
H       -2.393091    1.694979   -0.088092
H       -3.235952   -0.790299   -1.302517
C       -3.547792   -1.317176    0.800368
H       -3.395590   -0.882529    1.795283
H       -4.615296   -1.570014    0.704983
H       -2.976740   -2.249750    0.749667

26
Ni-I-t_182, G=-1130.696767 a.u.
C       -0.227610    2.233793   -0.277919
C       -1.536041    2.549390   -0.218569
C       -2.280119    1.313514   -0.060804
C       -1.316714    0.304870   -0.037277
C       -3.628055    0.940226    0.055238
C       -1.610770   -1.038201    0.085119
C       -2.942240   -1.414174    0.199636
C       -3.934727   -0.413974    0.184506
H       -4.416528    1.685192    0.042844
H        0.680821    2.800449   -0.396866
H       -1.941007    3.549941   -0.283533
H       -4.972037   -0.719238    0.274731
O       -0.046503    0.838296   -0.163470
H       -3.212424   -2.459942    0.297057
Cl      -0.256570   -2.175979    0.076722
Ni       1.441707   -0.439203   -0.146954
C        3.577451   -0.737700   -0.315855
C        3.008226    0.633266   -0.226844
H        4.016667   -0.996102   -1.281896
H        4.227807   -1.018558    0.517126
H        2.733081   -1.550101   -0.215892
H        2.990167    1.191816   -1.166645
C        3.261616    1.465523    1.005967
H        3.195853    0.876329    1.927126
H        4.272818    1.897336    0.963437
H        2.564613    2.306635    1.081536

26
Ni-I-t_183, G=-770.327432 a.u.
C       -0.351846    2.176964   -0.257079
C       -1.682008    2.391374   -0.193933
C       -2.335755    1.101851   -0.045215
C       -1.295983    0.178307   -0.030812
C       -3.645405    0.604851    0.073273
C       -1.474126   -1.180584    0.087128
C       -2.751009   -1.689388    0.203985
C       -3.826999   -0.773370    0.195629
H       -4.500179    1.272482    0.069122
H        0.512263    2.811218   -0.368779
H       -2.157913    3.360863   -0.249021
H       -4.833383   -1.168145    0.287274
O       -0.066926    0.796609   -0.155396
H       -2.916888   -2.756884    0.297586
F       -0.320348   -1.944285    0.074357
Ni       1.379553   -0.519700   -0.138563
C        3.480033   -1.011171   -0.253918
C        3.018165    0.408107   -0.253723
H        3.936591   -1.346186   -1.188246
H        4.077998   -1.295875    0.615908
H        2.575572   -1.747646   -0.162575
H        3.053121    0.908155   -1.225796
C        3.326705    1.296786    0.924678
H        3.203278    0.780086    1.882524
H        4.370075    1.641997    0.868415
H        2.699900    2.194861    0.927232

30
Ni-I-t_184, G=-785.597232 a.u.
C        0.277522   -2.400419   -0.236077
C        1.603363   -2.644540   -0.170371
C        2.284132   -1.367601   -0.039578
C        1.268644   -0.421651   -0.037463
C        3.605235   -0.897409    0.071151
C        1.435944    0.947491    0.058548
C        2.741186    1.411996    0.167599
C        3.802625    0.477667    0.172608
H        4.448477   -1.579347    0.076502
H       -0.599277   -3.018403   -0.339444
H        2.057803   -3.624819   -0.212700
H        4.814274    0.860838    0.258499
O        0.025989   -1.016939   -0.153337
O        0.249555    1.668436    0.028813
H        2.959494    2.470625    0.247056
C        0.333731    3.109493    0.112747
H        0.797839    3.397622    1.059639
H        0.907450    3.495884   -0.733777
H       -0.690552    3.476568    0.070539
Ni      -1.372090    0.359065   -0.148728
C       -3.486867    0.797252   -0.305383
C       -2.998022   -0.607548   -0.249555
H       -3.922444    1.101568   -1.259700
H       -4.109147    1.102279    0.540348
H       -2.588108    1.550372   -0.206412
H       -3.023576   -1.144261   -1.201858
C       -3.306543   -1.454646    0.961973
H       -3.194202   -0.897342    1.898697
H       -4.344350   -1.816836    0.917433
H       -2.665215   -2.341057    1.008536

32
Ni-I-t_185, G=-1090.423633 a.u.
C       -3.458851    1.758643    0.299237
C       -2.108502    1.905344    0.075315
C       -1.096220    0.921617   -0.166616
C       -4.281066    0.591681    0.349283
C       -1.410056   -0.464222   -0.083344
C       -3.905568   -0.721485    0.249054
C       -2.578109   -1.211916    0.080913
H       -3.998185    2.691310    0.447349
H       -1.757947    2.933190    0.065583
H       -5.340897    0.780103    0.497590
H       -4.684399   -1.475284    0.327345
C       -0.841842   -2.630883   -0.076511
H       -0.110416   -3.421790   -0.137225
C       -2.183216   -2.598670    0.072435
H       -2.838953   -3.452273    0.173034
O       -0.342797   -1.345126   -0.170676
P        0.547102    1.310637   -0.689542
C        0.917324    3.041582   -0.141262
H        1.956972    3.250234   -0.408787
H        0.293493    3.765025   -0.674750
H        0.799083    3.176048    0.938166
Ni       1.604718   -0.521699   -0.160576
C        3.591659   -1.486202    0.049863
C        3.407379    0.011801   -0.028387
H        4.104619   -1.917533   -0.813022
H        4.048774   -1.822292    0.985141
H        2.584724   -2.041792    0.057366
H        3.742134    0.448625   -0.971816
C        3.793131    0.827644    1.187815
H        3.361328    0.425168    2.111201
H        4.886616    0.829226    1.311306
H        3.480431    1.871464    1.089408

34
Ni-I-t_186, G=-1091.665878 a.u.
C        2.898657   -0.993112   -0.086623
C        1.623223   -0.426693   -0.036037
C        1.333937    0.930373    0.023579
C        2.449888    1.780292    0.032354
C        3.753253    1.255243   -0.016174
C        3.995638   -0.118587   -0.075964
H        2.315774    2.857210    0.077575
H        4.594034    1.941578   -0.006713
H        5.012197   -0.497034   -0.112881
C       -0.755007    2.437018   -1.380711
H       -1.803415    2.748836   -1.391351
H       -0.121773    3.328910   -1.335424
H       -0.541871    1.893554   -2.305102
C        1.357934   -2.636064   -0.115906
H        0.738936   -3.519258   -0.138128
C       -0.708232    2.421678    1.537890
H       -0.095321    3.326696    1.477647
H       -1.762119    2.712433    1.590599
H       -0.450621    1.873950    2.448340
O        0.658500   -1.421827   -0.053428
C        2.690641   -2.426880   -0.137908
H        3.447273   -3.197728   -0.185497
P       -0.441690    1.347894    0.068735
Ni      -1.286531   -0.680613    0.099860
C       -3.141122   -1.855773    0.359536
C       -3.131863   -0.345529    0.305724
H       -3.445239   -2.265059    1.326058
H       -3.704631   -2.318017   -0.455754
H       -2.090944   -2.302119    0.218657
H       -3.310298    0.127515    1.275196
C       -3.884955    0.316805   -0.829705
H       -3.596362   -0.081790   -1.808908
H       -4.965972    0.150521   -0.714878
H       -3.731395    1.400553   -0.839444

28
Ni-I-t_187, G=-1107.402550 a.u.
C        3.473025   -1.831650   -0.015732
C        2.107292   -2.008805   -0.083691
C        1.050712   -1.047062   -0.078773
C        4.258737   -0.649047    0.080010
C        1.325616    0.339384    0.007528
C        3.836269    0.656632    0.131516
C        2.492138    1.112039    0.099196
H        4.049127   -2.753497   -0.039882
H        1.765760   -3.038245   -0.153020
H        5.332934   -0.808442    0.116843
H        4.598062    1.428109    0.204510
C        0.715066    2.486041    0.097013
H       -0.036995    3.259957    0.106650
C        2.064428    2.487010    0.154900
H        2.704213    3.355314    0.229192
O        0.240062    1.193425    0.007104
S       -0.569224   -1.609409   -0.178276
Ni      -1.648709    0.290868   -0.133335
C       -3.674464    1.137244   -0.247883
C       -3.421598   -0.344354   -0.269244
H       -4.088046    1.539134   -1.176052
H       -4.245126    1.478046    0.620338
H       -2.686963    1.733798   -0.141065
H       -3.545346   -0.808718   -1.250658
C       -3.935252   -1.186723    0.876003
H       -3.709942   -0.741886    1.851634
H       -5.027925   -1.293893    0.805623
H       -3.510628   -2.195096    0.849784

26
Ni-I-t_188, G=-1068.930692 a.u.
C       -0.271770    2.220569   -0.275144
C       -1.588572    2.519094   -0.213700
C       -2.312140    1.271321   -0.057064
C       -1.338075    0.276044   -0.036117
C       -3.652895    0.867875    0.062691
C       -1.522156   -1.095490    0.084363
C       -2.873573   -1.463092    0.202084
C       -3.900247   -0.499903    0.191106
H       -4.464982    1.587954    0.054237
H        0.625882    2.805214   -0.391986
H       -2.006311    3.514902   -0.275946
H       -4.927730   -0.841851    0.285201
O       -0.073498    0.844800   -0.166152
H       -3.124367   -2.514913    0.301468
S       -0.118422   -2.163557    0.072258
Ni       1.390063   -0.450779   -0.141141
C        3.517545   -0.727013   -0.300135
C        2.971594    0.650274   -0.244648
H        3.956880   -1.023093   -1.255422
H        4.160581   -1.009072    0.538808
H        2.654285   -1.541309   -0.184615
H        2.998425    1.194080   -1.192658
C        3.253270    1.500391    0.977009
H        3.141742    0.924833    1.903782
H        4.276775    1.906034    0.962731
H        2.571900    2.357150    1.036772

30
Ni-I-t_189, G=-1108.589761 a.u.
C       -0.172239   -2.348114    0.597147
C       -1.470123   -2.705608    0.525619
C       -2.226636   -1.525111    0.153534
C       -1.287596   -0.501114    0.029245
C       -3.572330   -1.205714   -0.084533
C       -1.570453    0.812433   -0.306900
C       -2.913650    1.109312   -0.555936
C       -3.893208    0.106369   -0.435737
H       -4.348159   -1.959997   -0.002846
H        0.739469   -2.868303    0.840014
H       -1.857612   -3.696474    0.718768
H       -4.928906    0.365390   -0.630531
O       -0.014681   -0.982511    0.292124
H       -3.201359    2.115054   -0.845918
S       -0.202503    1.961551   -0.440388
C       -0.372502    2.946385    1.109065
H        0.472626    3.638788    1.132456
H       -1.303050    3.514763    1.065264
H       -0.357824    2.299774    1.987508
Ni       1.441080    0.314403    0.016770
C        3.587544    0.589550    0.069124
C        3.011004   -0.767965    0.201886
H        4.056261    0.990734    0.970223
H        4.208546    0.745173   -0.817469
H        2.734423    1.389847   -0.131140
H        3.029842   -1.186217    1.211653
C        3.205361   -1.769691   -0.911903
H        3.100453   -1.312819   -1.902449
H        4.213902   -2.205886   -0.858148
H        2.497622   -2.602217   -0.841398

32
Ni-I-t_190, G=-800.049403 a.u.
C       -2.428675    1.882168    0.212290
C       -3.401799    0.939320    0.199727
C       -1.439850   -0.167134   -0.025547
H       -4.473524    1.038409    0.281060
N       -2.777968   -0.299609    0.053855
N       -1.229685    1.187317    0.073858
C       -3.504995   -1.567703   -0.002552
H       -4.059381   -1.721599    0.926975
H       -4.199790   -1.561330   -0.846398
H       -2.784958   -2.374659   -0.132807
H       -2.494536    2.953762    0.307795
C        0.091687    1.671638    0.011631
C        0.413677    3.023953    0.054711
N        1.021387    0.696360   -0.106487
C        1.757092    3.383753   -0.037294
H       -0.358819    3.777262    0.152046
C        2.314393    1.060650   -0.204207
C        2.724409    2.388602   -0.173434
H        2.039446    4.431268   -0.007234
H        3.027162    0.253630   -0.309204
H        3.778198    2.629287   -0.254947
Ni       0.277000   -1.099344   -0.165825
C        0.748841   -3.196073   -0.419901
C        1.844229   -2.216836   -0.225362
H        0.677336   -3.632577   -1.418337
H        0.661468   -3.960141    0.357828
H       -0.313765   -2.667945   -0.314073
H        2.434306   -2.011178   -1.122105
C        2.648964   -2.288568    1.057403
H        2.007802   -2.434519    1.934805
H        3.359204   -3.127728    1.028979
H        3.239887   -1.381399    1.225337

34
Ni-I-t_191, G=-876.259790 a.u.
C        2.491621    1.110520    0.119717
C        2.228195    2.457819    0.134512
C        0.202876    1.418737   -0.033954
H        2.892882    3.305096    0.200040
N        0.846486    2.607635    0.040849
N        1.228030    0.519792    0.018679
C        0.182449    3.911711    0.024420
H        0.398949    4.451205    0.950101
H        0.531917    4.496378   -0.830445
H       -0.891642    3.750416   -0.059824
C        1.016026   -0.841941   -0.035474
C        2.126183   -1.699724    0.002877
N       -0.273024   -1.215366   -0.128540
C        1.832078   -3.073047   -0.073977
C       -0.517732   -2.535741   -0.208676
C        0.507378   -3.485498   -0.184043
H        2.637288   -3.801559   -0.050763
H       -1.556502   -2.828433   -0.293249
H        0.256211   -4.538089   -0.250621
C        3.449650   -1.111271    0.111785
H        4.305094   -1.778206    0.145488
C        3.630003    0.237273    0.169557
H        4.621994    0.667537    0.249861
Ni      -1.470226    0.344843   -0.156189
C       -3.535121    0.957000   -0.378847
C       -3.204697   -0.479694   -0.213603
H       -3.897339    1.245808   -1.367774
H       -4.153836    1.385882    0.414578
H       -2.560954    1.629513   -0.274879
H       -3.313224   -1.079938   -1.120458
C       -3.643422   -1.175698    1.059070
H       -3.450968   -0.563469    1.948050
H       -4.722122   -1.389093    1.036869
H       -3.134771   -2.135766    1.199202

30
Ni-I-t_192, G=-761.524287 a.u.
C       -2.916709    1.007130    0.189780
C       -0.493102    1.740287   -0.004783
C       -0.428434    3.122266   -0.000072
C       -3.482253   -0.233048    0.195550
C       -1.241251   -0.513375   -0.017045
H       -4.514541   -0.536917    0.276615
N       -2.444039   -1.146951    0.068511
N       -1.556471    0.811598    0.059862
C       -2.623679   -2.589275    0.038631
H       -3.057676   -2.943931    0.979423
H       -3.279414   -2.877343   -0.789449
H       -1.647145   -3.053504   -0.101435
C        1.632413    2.205643   -0.191158
H        2.691699    2.016229   -0.295910
C        0.958775    3.418423   -0.120681
H        1.404677    4.404362   -0.153152
H       -3.359732    1.987577    0.264685
H       -1.249151    3.823858    0.075512
N        0.739450    1.168804   -0.116555
Ni       0.724053   -0.715829   -0.164891
C        1.992401   -2.467779   -0.366636
C        2.594650   -1.108161   -0.254296
H        2.108704   -2.955567   -1.338131
H        2.247534   -3.156492    0.445311
H        0.814597   -2.420777   -0.260467
H        3.028760   -0.730362   -1.182750
C        3.417291   -0.789054    0.979501
H        2.930952   -1.150669    1.894141
H        4.418682   -1.247082    0.936524
H        3.555377    0.291338    1.090578

32
Ni-I-t_193, G=-837.727878 a.u.
C        2.657400    0.512547    0.105669
C        0.840757   -1.062118   -0.051717
C        1.677019   -2.171781   -0.031782
C        3.081389   -1.901755    0.065570
C        3.560554   -0.605944    0.133042
C        2.669874    1.899245    0.140048
C        0.464298    1.283732   -0.019558
H        3.796473   -2.720597    0.087310
H        4.625820   -0.416246    0.206021
H        3.486181    2.600576    0.208731
N        1.342783    2.324011    0.063103
N        1.301286    0.216343    0.011261
C        0.949630    3.724263    0.071248
H        1.268772    4.206374    1.001025
H        1.397498    4.252484   -0.776719
H       -0.136826    3.776196   -0.006072
C       -0.526549   -2.701119   -0.193684
H       -1.479794   -3.205896   -0.276951
C        0.741197   -3.264465   -0.127601
H        0.965682   -4.323000   -0.147612
N       -0.467976   -1.310367   -0.144270
Ni      -1.391821    0.387516   -0.157148
C       -3.365170    1.292981   -0.299743
C       -3.203661   -0.190486   -0.254256
H       -3.737420    1.694343   -1.246117
H       -3.912039    1.722094    0.545820
H       -2.323129    1.833145   -0.201684
H       -3.389372   -0.693856   -1.206080
C       -3.741955   -0.941444    0.947434
H       -3.485928   -0.438406    1.887980
H       -4.839150   -1.035858    0.912269
H       -3.327147   -1.953652    0.993558

29
Ni-I-t_194, G=-744.330290 a.u.
C       -1.741987   -0.675880    0.075876
C       -2.936598   -1.403498    0.209778
C       -2.572121   -2.758360    0.188014
C       -1.175783   -2.795373    0.041280
N       -0.672214   -1.542902   -0.026841
H       -3.936509   -0.999629    0.309945
H       -3.232077   -3.612905    0.267173
H       -0.528994   -3.662968   -0.017856
C       -1.431762    0.717302    0.018614
C       -2.373351    1.768065    0.074661
N       -0.094363    1.009660   -0.111588
C       -1.949524    3.080661   -0.015023
H       -3.424499    1.523446    0.183472
C        0.301497    2.292331   -0.207439
C       -0.581200    3.359755   -0.164619
H       -2.673183    3.890380    0.026137
H        1.367215    2.449679   -0.322744
H       -0.210949    4.375672   -0.245559
Ni       0.991574   -0.570153   -0.162525
C        2.982572   -1.404311   -0.379938
C        2.784553    0.074406   -0.239025
H        3.331987   -1.736435   -1.360806
H        3.572146   -1.868279    0.417191
H        1.968051   -1.980889   -0.273644
H        2.988379    0.635789   -1.155867
C        3.343752    0.735388    1.008967
H        3.093335    0.167062    1.913182
H        4.440830    0.824783    0.970675
H        2.945949    1.748345    1.141526

29
Ni-I-t_195, G=-764.565830 a.u.
C        1.174113    2.442226   -0.175981
C        0.275917    3.455809   -0.118068
C       -1.025603    2.864623   -0.014569
C       -0.858111    1.511567   -0.014481
O        0.503942    1.234369   -0.110496
H        2.246291    2.380183   -0.261102
H        0.505482    4.511415   -0.148083
H       -1.966145    3.393572    0.047290
C       -1.704940    0.335376    0.042402
C       -3.097317    0.410826    0.160050
N       -1.056542   -0.858419   -0.029826
C       -3.834501   -0.767397    0.202403
H       -3.586184    1.377104    0.217402
C       -1.783502   -1.991536    0.013072
C       -3.168317   -1.993274    0.127595
H       -4.915545   -0.730734    0.293048
H       -1.227365   -2.920927   -0.047494
H       -3.707364   -2.933485    0.157128
Ni       0.925090   -0.683324   -0.162907
C        2.483260   -2.165658   -0.383239
C        2.833473   -0.733066   -0.238676
H        2.677266   -2.603027   -1.364876
H        2.828615   -2.815015    0.425980
H        1.308561   -2.314735   -0.289992
H        3.172962   -0.245910   -1.156744
C        3.529710   -0.268082    1.021160
H        3.104803   -0.726885    1.921524
H        4.596823   -0.532859    0.992218
H        3.478446    0.819882    1.137846

31
Ni-I-t_196, G=-840.749923 a.u.
C       -3.249975    1.654456    0.020724
C       -1.851332    1.764901   -0.058948
C       -0.957388    0.687839   -0.056211
C       -4.018787    0.491064    0.115257
C       -1.116931   -0.681136    0.008613
C       -3.640781   -0.863749    0.154466
C       -2.361325   -1.423439    0.108227
H       -3.803185    2.590271    0.007008
H       -5.090772    0.661432    0.165690
H       -4.463809   -1.571408    0.229823
O        0.340020    1.144715   -0.145323
N       -0.047669   -1.502333   -0.018963
C       -0.560655   -2.777273    0.061592
H        0.104236   -3.631566    0.057774
C        0.269784    2.540358   -0.211193
C       -1.014206    2.948028   -0.161284
H       -1.353899    3.973967   -0.194163
H        1.218645    3.046062   -0.290058
C       -1.944790   -2.782254    0.140320
H       -2.582912   -3.652185    0.210913
Ni       1.628692   -0.452349   -0.149437
C        3.694642   -1.062726   -0.318548
C        3.348009    0.374256   -0.231702
H        4.090216   -1.395645   -1.280511
H        4.279466   -1.454156    0.518416
H        2.716561   -1.732839   -0.228926
H        3.436924    0.929630   -1.169632
C        3.727220    1.156027    1.006012
H        3.537799    0.590441    1.925925
H        4.797899    1.407833    0.993190
H        3.182069    2.104432    1.070177

27
Ni-I-t_197, G=-726.047828 a.u.
C        0.481149    2.516105   -0.196632
C       -0.598440    3.328984   -0.112048
C       -1.765597    2.501819    0.017297
C       -1.353106    1.197501    0.005405
O        0.047204    1.196087   -0.123182
H        1.542580    2.654482   -0.310713
H       -0.576360    4.409891   -0.141179
H       -2.789192    2.835487    0.103812
C       -1.896359   -0.123684    0.073020
C       -3.196269   -0.618686    0.207665
N       -0.995543   -1.171741   -0.011114
C       -3.081837   -2.024501    0.205655
H       -4.103379   -0.034110    0.295209
C       -1.723892   -2.318033    0.070478
H       -3.888634   -2.741350    0.291536
H       -1.241115   -3.287003    0.028388
Ni       0.830577   -0.595193   -0.162887
C        2.626641   -1.764504   -0.358065
C        2.715793   -0.283515   -0.260913
H        2.900705   -2.192659   -1.325153
H        3.091924   -2.316376    0.464221
H        1.501912   -2.131953   -0.253376
H        2.986538    0.217227   -1.194654
C        3.350049    0.325024    0.974550
H        3.008427   -0.171548    1.891065
H        4.448089    0.248462    0.949539
H        3.104733    1.389288    1.066927

23
Ni-J-c_031, G=-1003.476548 a.u.
C        2.772192   -0.832517    0.006334
H        3.594839   -1.534723   -0.013742
C        2.916176    0.476856    0.134759
H        3.852385    1.011160    0.236647
F        1.828155    1.296723    0.151454
Cl       1.187809   -1.567130   -0.153651
Ni      -0.338780    0.377703    0.002574
C       -2.030389   -0.531691    0.068324
C       -1.989898   -1.182758    1.439417
H       -2.806934    0.234359    0.009290
H       -1.202495   -1.937939    1.535019
H       -2.947261   -1.702430    1.605468
H       -1.886367   -0.454201    2.251281
C       -2.080469   -1.457152   -1.132457
H       -1.350237   -2.271448   -1.083177
H       -3.076188   -1.926754   -1.166426
H       -1.954019   -0.924779   -2.081472
C       -1.019198    2.095226   -0.885945
C       -1.077612    2.228440    0.490794
H       -1.905598    1.870581   -1.472915
H       -0.152204    2.445385   -1.443829
H       -2.012996    2.119748    1.032472
H       -0.258046    2.687619    1.040938

23
Ni-J-c_032, G=-941.723734 a.u.
C       -2.428893   -1.253785   -0.000059
H       -3.145019   -2.072214   -0.000090
C       -2.906729   -0.013920   -0.000176
H       -3.924762    0.348212   -0.000304
F       -1.996581    1.046009   -0.000134
S       -0.724683   -1.689028    0.000167
Ni       0.125203    0.374436    0.000057
C        1.967180   -0.268551   -0.000057
C        2.273285   -1.034147   -1.281070
H        2.530049    0.672705    0.000065
H        1.740616   -1.988346   -1.327977
H        3.353523   -1.247509   -1.335378
H        2.008130   -0.459265   -2.175867
C        2.273440   -1.034548    1.280677
H        1.740812   -1.988781    1.327348
H        3.353690   -1.247900    1.334795
H        2.008368   -0.459958    2.175685
C        0.578961    2.298200    0.689032
C        0.579049    2.298279   -0.688691
H        1.499722    2.232722    1.260777
H       -0.312214    2.577153    1.245615
H        1.499869    2.232865   -1.260349
H       -0.312067    2.577309   -1.245330

27
Ni-J-c_033, G=-981.367416 a.u.
C       -2.638310    0.142035    0.605343
H       -3.557396    0.626505    0.919578
C       -2.584303   -1.180399    0.515795
H       -3.378064   -1.887632    0.724759
F       -1.435626   -1.808753    0.126692
S       -1.227380    1.189625    0.297434
C       -1.677437    1.888026   -1.349571
H       -0.864309    2.554152   -1.643199
H       -1.806140    1.093822   -2.085622
H       -2.597192    2.466017   -1.238785
Ni       0.447654   -0.428042   -0.056768
C        1.987661    0.717010    0.224111
C        2.009978    0.875276    1.735826
H        2.828802    0.111938   -0.123957
H        1.181999    1.486797    2.108408
H        2.942973    1.386231    2.022349
H        2.007041   -0.084904    2.264821
C        1.899915    2.002312   -0.575399
H        1.129453    2.683584   -0.198653
H        2.859475    2.535483   -0.491688
H        1.734851    1.823326   -1.643827
C        1.356567   -1.770511   -1.374337
C        1.565542   -2.212791   -0.088706
H        2.122990   -1.232816   -1.925759
H        0.507921   -2.127330   -1.955779
H        2.506693   -2.043603    0.426041
H        0.887623   -2.927362    0.373279

27
Ni-J-c_034, G=-613.316840 a.u.
C        2.418063    0.857822    0.042226
H        3.233065    1.584046    0.039407
C        2.718635   -0.593212    0.140745
H        3.758789   -0.930403    0.244130
N        1.182759    1.198275   -0.058844
O        1.793610   -1.395920    0.093544
C        0.906768    2.626345   -0.221582
H        0.514415    2.786195   -1.230494
H        0.139435    2.933006    0.490877
H        1.805944    3.233975   -0.081873
Ni      -0.109701   -0.434083   -0.010967
C       -1.861096    0.410543    0.089225
C       -2.133000    1.330598   -1.091136
H       -2.564049   -0.424968    0.046446
H       -1.549229    2.252860   -1.071316
H       -3.191790    1.630234   -1.071433
H       -1.965158    0.833305   -2.053285
C       -1.923986    1.043764    1.473496
H       -1.215657    1.866466    1.612837
H       -2.929065    1.463896    1.633849
H       -1.756659    0.312852    2.273008
C       -0.918637   -2.342740    0.468767
C       -0.891015   -2.191145   -0.895266
H       -1.832716   -2.205921    1.038613
H       -0.084407   -2.801131    0.993860
H       -1.781114   -1.927050   -1.458655
H       -0.032759   -2.525455   -1.474196

31
Ni-J-c_035, G=-919.332543 a.u.
C       -1.234525    2.241743    0.064643
H       -1.539625    3.271841   -0.097912
C       -2.249350    1.237196    0.308443
H       -3.278503    1.560162    0.490146
N       -1.951104   -0.023843    0.335477
C        1.493517    3.055394   -0.353405
H        2.328212    3.113404    0.351561
H        1.906102    2.849626   -1.347886
H        0.967986    4.013776   -0.374683
C       -3.002759   -0.976891    0.688012
H       -3.185904   -1.663588   -0.144253
H       -2.676714   -1.574672    1.546174
H       -3.942878   -0.474969    0.942329
P        0.354702    1.689844    0.132107
Ni       0.012484   -0.580724   -0.027677
C        1.787818   -1.303193    0.309323
C        1.171496   -1.764738    1.612867
H        1.938065   -2.113581   -0.405773
H        1.617639   -1.277596    2.484200
H        1.191095   -2.852851    1.728661
H        0.071079   -1.510227    1.687178
C        3.002822   -0.406265    0.381297
H        2.885984    0.394465    1.118816
H        3.879403   -1.000923    0.679895
H        3.240382    0.036945   -0.591799
C        0.072564   -0.945323   -2.134231
C       -0.467200   -2.052571   -1.522524
H        1.118856   -0.911109   -2.422366
H       -0.570163   -0.177474   -2.556356
H        0.132702   -2.931373   -1.304520
H       -1.542372   -2.184462   -1.464942

27
Ni-J-c_036, G=-936.277783 a.u.
C        2.692760    0.305579    0.473055
H        3.759364    0.407070    0.669957
C        1.975143    1.475654    0.013154
H        2.549475    2.377057   -0.211047
N        0.687426    1.452141   -0.146483
C        0.079222    2.673420   -0.677394
H       -0.561873    2.411743   -1.523054
H       -0.549775    3.125927    0.093360
H        0.830601    3.400914   -1.000149
S        1.955962   -1.151649    0.662351
Ni      -0.217381   -0.363408   -0.018282
C       -2.118993   -0.024249    0.320804
C       -2.616178    1.376091    0.559446
H       -2.677430   -0.532098   -0.465966
H       -2.023281    1.910361    1.309080
H       -3.645561    1.320508    0.946680
H       -2.663832    1.963965   -0.361123
C       -1.850971   -0.876647    1.538048
H       -2.023397   -0.332921    2.471321
H       -2.404815   -1.819840    1.528680
H       -0.769416   -1.209264    1.622433
C       -0.625979   -2.063563   -1.317348
C       -0.467187   -0.924501   -2.070026
H       -1.612746   -2.432340   -1.051740
H        0.194828   -2.760548   -1.175254
H       -1.322229   -0.360371   -2.431276
H        0.492483   -0.684045   -2.520689

27
Ni-J-c_037, G=-998.485124 a.u.
C        2.706366    1.018925   -0.141273
H        3.735171    1.308255   -0.279352
C        1.627784    1.824926   -0.049635
H        1.861276    2.892922   -0.085737
N        0.314010    1.487893    0.084509
C       -0.542122    2.633113    0.371038
H       -1.481243    2.591828   -0.184823
H       -0.792050    2.710147    1.440091
H       -0.050185    3.573804    0.086782
Cl       2.431048   -0.724364   -0.066924
Ni      -0.121169   -0.384121    0.041408
C       -2.070634   -0.240126   -0.185730
C       -2.374665    0.388426   -1.541258
H       -2.366246   -1.292571   -0.234589
H       -2.011254    1.414294   -1.635754
H       -3.464188    0.408061   -1.709964
H       -1.929584   -0.194247   -2.355955
C       -2.791837    0.363646    1.013927
H       -2.588667    1.423462    1.166105
H       -3.880256    0.260448    0.872656
H       -2.535820   -0.162123    1.941288
C       -0.297627   -2.271501    0.902201
C       -0.195769   -2.443346   -0.463738
H       -1.258628   -2.286043    1.407036
H        0.574560   -2.362433    1.543917
H       -1.070217   -2.597785   -1.087280
H        0.755208   -2.678062   -0.930874

27
Ni-J-c_038, G=-638.120937 a.u.
C        2.831602    0.278211   -0.055217
H        3.899314    0.156017   -0.125671
C        2.050375    1.369208   -0.065161
H        2.560748    2.333828   -0.104062
N        0.679754    1.361713   -0.042791
C        0.088353    2.678086    0.121772
H       -0.898420    2.732370   -0.341883
H       -0.028432    2.968244    1.179740
H        0.706538    3.450992   -0.359578
F        2.142511   -0.949999    0.000159
Ni       0.009492   -0.414478    0.012264
C       -1.904798   -0.046441   -0.026120
C       -2.290129    0.556963   -1.372230
H       -2.334710   -1.052780    0.027705
H       -1.813795    1.521533   -1.563753
H       -3.380477    0.714013   -1.416894
H       -2.022819   -0.111196   -2.198974
C       -2.373052    0.720191    1.204861
H       -1.984203    1.738440    1.256070
H       -3.473269    0.791502    1.200375
H       -2.085140    0.205399    2.128928
C       -0.238030   -2.323958    0.777975
C       -0.243635   -2.386374   -0.602523
H       -1.157472   -2.349688    1.354921
H        0.679516   -2.489652    1.336162
H       -1.167778   -2.461247   -1.167342
H        0.669629   -2.599719   -1.151177

35
Ni-J-c_039, G=-672.773741 a.u.
C        2.192752    1.275329   -0.401795
H        3.208666    1.635100   -0.593917
C        1.185788    2.167510   -0.305002
H        1.274938    3.239764   -0.448603
N        1.983214   -0.061461   -0.287812
N       -0.128552    1.646401    0.062720
C        3.181299   -0.840935   -0.040231
H        3.088739   -1.867409   -0.413774
H        4.051920   -0.400914   -0.550718
H        3.449007   -0.913727    1.031204
C       -1.136331    2.291447   -0.808657
H       -2.144686    1.977159   -0.541594
H       -1.072330    3.385534   -0.708119
H       -0.931752    2.023789   -1.846689
C       -0.393991    1.999869    1.486839
H       -0.361719    3.091743    1.614973
H       -1.371217    1.632514    1.801868
H        0.384419    1.551846    2.107113
Ni       0.061390   -0.456019   -0.001066
C       -1.901011   -0.915024   -0.042062
C       -2.378094   -0.831404   -1.497860
H       -1.914039   -1.977169    0.231418
H       -2.421044    0.195659   -1.874981
H       -3.393720   -1.248569   -1.607680
H       -1.724558   -1.396451   -2.175202
C       -2.881425   -0.256980    0.933218
H       -3.061337    0.805754    0.738023
H       -3.867597   -0.746340    0.869682
H       -2.547446   -0.351150    1.974575
C        0.481968   -2.222453    1.046443
C        0.435137   -2.510297   -0.300515
H       -0.370553   -2.413015    1.691247
H        1.424133   -2.015511    1.543315
H       -0.450373   -2.942583   -0.752831
H        1.332448   -2.534453   -0.906098

31
Ni-J-c_040, G=-653.370525 a.u.
C        2.269639    1.390049    0.263135
H        3.254829    1.772306    0.499439
C        1.139478    2.100463    0.096594
H        1.208945    3.186650    0.180855
N       -0.090021    1.550361   -0.170976
C       -1.131662    2.556223   -0.298473
H       -2.041499    2.133166   -0.720642
H       -1.401452    3.024225    0.664931
H       -0.815031    3.365691   -0.974580
O        2.127663   -0.008898    0.251960
C        3.204447   -0.670280   -0.413218
H        4.157704   -0.369374    0.039218
H        3.075466   -1.745573   -0.273243
H        3.218849   -0.424743   -1.482297
Ni      -0.063854   -0.334894    0.027556
C       -2.004906   -0.640836    0.097698
C       -2.638951   -0.434041   -1.275865
H       -2.064300   -1.711644    0.322083
H       -2.526224    0.581838   -1.661925
H       -3.720063   -0.645947   -1.230102
H       -2.206534   -1.111973   -2.021015
C       -2.681063    0.092421    1.252276
H       -2.678719    1.178043    1.141384
H       -3.734582   -0.224733    1.330344
H       -2.199241   -0.144736    2.208127
C        0.335229   -2.216547    0.816425
C        0.266490   -2.300383   -0.562560
H       -0.498711   -2.508951    1.446355
H        1.285969   -2.095440    1.326346
H       -0.630891   -2.650687   -1.062396
H        1.160018   -2.274844   -1.179394

35
Ni-J-c_041, G=-959.415378 a.u.
C        0.655787    2.316559   -0.103511
H        0.547787    3.404916   -0.173313
C        1.924608    1.816836    0.082878
H        2.777601    2.478345    0.192564
N       -0.486929    1.606769   -0.221487
C       -1.655341    2.384061   -0.606498
H       -2.475018    2.291748    0.114834
H       -1.408548    3.452742   -0.676750
H       -2.041970    2.076354   -1.587134
C        2.764871   -0.522188    1.668332
H        2.865656   -1.613772    1.682495
H        3.759389   -0.080074    1.798243
H        2.135784   -0.219123    2.510490
C        3.233998   -0.512245   -1.159678
H        4.223282   -0.090595   -0.946748
H        3.315823   -1.605805   -1.158409
H        2.923407   -0.184866   -2.156259
P        1.979003    0.060474    0.086830
Ni      -0.387668   -0.342252   -0.093998
C       -2.305413   -0.658726    0.384966
C       -3.426639   -0.353669   -0.605241
H       -2.302477   -1.746792    0.526132
H       -3.582335    0.713564   -0.770443
H       -4.381522   -0.758784   -0.230775
H       -3.246293   -0.815013   -1.584554
C       -2.496333   -0.026001    1.763726
H       -2.465799    1.067029    1.738172
H       -3.469879   -0.318426    2.193457
H       -1.724257   -0.358210    2.470053
C        0.037619   -2.457932    0.032358
C       -0.425313   -2.097302   -1.214071
H       -0.626173   -2.870851    0.785814
H        1.096554   -2.594640    0.218984
H       -1.459739   -2.246523   -1.502211
H        0.269825   -1.889002   -2.024302

31
Ni-J-c_042, G=-976.363563 a.u.
C       -2.273264    1.408831   -0.596048
H       -3.180308    1.891959   -0.936521
C       -1.115088    2.088244   -0.351165
H       -1.160774    3.178210   -0.453766
N        0.084967    1.570465    0.004684
C        1.028431    2.572455    0.484793
H        1.071540    2.607617    1.584394
H        2.042185    2.394073    0.123204
H        0.739803    3.576867    0.143466
S       -2.240131   -0.330020   -0.412908
C       -2.972236   -0.592701    1.264351
H       -4.003259   -0.231286    1.259591
H       -2.972868   -1.665877    1.480841
H       -2.390907   -0.054942    2.016282
Ni       0.243939   -0.362230   -0.077279
C        2.222082   -0.456903    0.035301
C        2.781061   -0.026789    1.389627
H        2.414466   -1.532379   -0.044469
H        2.642920    1.031233    1.613737
H        3.865455   -0.224365    1.425405
H        2.323583   -0.599383    2.206190
C        2.856468    0.194574   -1.191994
H        2.622555    1.256452   -1.297005
H        3.954707    0.103018   -1.149650
H        2.526217   -0.300275   -2.113480
C        0.226473   -2.318721   -0.892617
C        0.122592   -2.385533    0.479905
H        1.176976   -2.453160   -1.398324
H       -0.655162   -2.363424   -1.523501
H        0.985139   -2.587001    1.107174
H       -0.844324   -2.498579    0.961075

31
Ni-J-c_043, G=-1038.151301 a.u.
C       -2.362733    0.065791   -0.828039
H       -2.920964    0.508888   -1.645157
C       -1.327942   -0.745761   -1.132978
H       -1.141656   -0.876818   -2.195631
N       -0.375492   -1.412069   -0.293435
C        0.366192   -2.456162   -1.055365
H        1.193616   -2.815518   -0.443478
H       -0.296793   -3.296745   -1.291587
H        0.764151   -2.034251   -1.979868
C       -0.899375   -2.003204    0.975038
H       -0.071978   -2.498090    1.482740
H       -1.304746   -1.233878    1.626642
H       -1.678617   -2.739425    0.748033
Cl      -2.995821    0.505701    0.721945
Ni       0.434301    0.474640   -0.166459
C        2.234719    0.263960    0.543897
C        3.109658   -0.239429   -0.592290
H        2.506234    1.289154    0.810179
H        2.870506   -1.263909   -0.892683
H        4.158440   -0.247864   -0.255872
H        3.069204    0.402969   -1.478555
C        2.209007   -0.610296    1.783471
H        2.012507   -1.662327    1.553757
H        3.197803   -0.572710    2.266816
H        1.482732   -0.268090    2.529055
C        0.209810    2.491289    0.350177
C        0.741070    2.410200   -0.915268
H        0.830974    2.681178    1.220778
H       -0.863583    2.584551    0.502954
H        1.805765    2.530084   -1.093668
H        0.100941    2.452126   -1.794477

31
Ni-J-c_044, G=-677.787809 a.u.
C       -2.585075    1.037409    0.410008
H       -3.469236    1.614833    0.645247
C       -2.482925   -0.275039    0.285254
H       -3.370310   -0.890859    0.419462
N       -1.250690   -0.965789   -0.065768
C       -1.404433   -1.455649   -1.477175
H       -0.522690   -2.030339   -1.758318
H       -2.292071   -2.095086   -1.564866
H       -1.513558   -0.601009   -2.147430
C       -1.130081   -2.136773    0.853667
H       -0.250214   -2.720753    0.588501
H       -1.040161   -1.784025    1.882497
H       -2.016164   -2.779253    0.769924
F       -1.477590    1.821410    0.229432
Ni       0.327755    0.457259   -0.021634
C        1.970635   -0.593425    0.054366
C        2.028527   -1.728507   -0.951538
H        2.736056    0.141558   -0.204522
H        1.356684   -2.558740   -0.716744
H        3.047488   -2.144985   -0.948319
H        1.832904   -1.391483   -1.975490
C        2.109079   -0.990821    1.517281
H        1.371178   -1.731358    1.836836
H        3.099552   -1.448407    1.667356
H        2.054693   -0.131326    2.194775
C        1.379960    2.256548    0.315668
C        1.200483    2.063520   -1.035076
H        2.324556    2.033571    0.801831
H        0.672263    2.845045    0.894392
H        1.994396    1.679335   -1.669100
H        0.343612    2.494287   -1.549508

31
Ni-J-c_045, G=-653.396569 a.u.
C       -2.308001    1.285033   -0.387119
H       -3.150003    1.956540   -0.592585
C       -2.508778   -0.042324   -0.277209
H       -3.467506   -0.548835   -0.348004
O       -1.126546    1.837212   -0.259101
N       -1.337035   -0.863130    0.049976
C       -1.280524   -2.004612   -0.891704
H       -1.167087   -1.623078   -1.907956
H       -0.444096   -2.662621   -0.651764
H       -2.212703   -2.586446   -0.835927
C       -1.488215   -1.369943    1.441959
H       -1.548418   -0.517798    2.121480
H       -2.414794   -1.956092    1.530353
H       -0.641359   -1.999618    1.717488
Ni       0.249587    0.501218    0.004630
C        1.807468   -0.734713   -0.004369
C        2.045908   -1.132146   -1.466875
H        2.644246   -0.092639    0.298767
H        1.264174   -1.792257   -1.858650
H        2.999792   -1.674275   -1.578881
H        2.095148   -0.257981   -2.128899
C        1.841792   -1.937274    0.939173
H        1.108623   -2.711455    0.685354
H        2.827799   -2.428534    0.900132
H        1.672264   -1.646089    1.983520
C        1.312227    1.992120    1.049709
C        1.561090    2.151551   -0.291804
H        2.019845    1.493524    1.705523
H        0.489767    2.523635    1.517737
H        2.476373    1.785005   -0.745485
H        0.933308    2.802984   -0.889445

35
Ni-J-c_046, G=-693.048303 a.u.
C        2.324029    1.125544   -0.465832
H        3.331620    1.405583   -0.757685
C        1.329240    1.998527   -0.362398
H        1.496932    3.051299   -0.573767
O        2.103005   -0.207280   -0.228650
N       -0.010402    1.622284    0.071019
C       -0.967042    2.408356   -0.760404
H       -0.845562    2.134800   -1.809611
H       -1.988866    2.208993   -0.445111
H       -0.768852    3.482042   -0.645872
C        3.298707   -0.974525    0.043475
H        4.003932   -0.860344   -0.784991
H        3.754433   -0.642171    0.980835
H        2.999914   -2.018379    0.123346
C       -0.153010    2.031717    1.508403
H       -1.163496    1.813507    1.852791
H        0.567682    1.479042    2.114000
H        0.040213    3.106433    1.617703
Ni      -0.112846   -0.484866    0.009848
C       -2.055838   -0.795383   -0.062071
C       -2.478103   -0.560923   -1.508013
H       -2.127344   -1.863491    0.154129
H       -2.469893    0.491105   -1.800952
H       -3.511746   -0.917061   -1.639404
H       -1.860255   -1.119709   -2.220525
C       -2.870978   -0.063191    0.992647
H       -2.954316    1.013645    0.824948
H       -3.898436   -0.457570    0.976580
H       -2.487468   -0.230731    2.005471
C        0.224717   -2.314517    0.972803
C        0.228535   -2.533190   -0.385328
H       -0.644748   -2.541109    1.582326
H        1.144317   -2.126769    1.521813
H       -0.638630   -2.939948   -0.895210
H        1.147489   -2.525145   -0.964185

39
Ni-J-c_047, G=-999.101289 a.u.
C        1.857399    1.835720    0.186264
H        2.780630    2.406459    0.310319
C        0.678825    2.433159    0.023607
H        0.618548    3.520125    0.015924
N        2.023605    0.391539    0.219453
P       -0.810061    1.409765   -0.150222
C        3.081249    0.052759   -0.773631
H        4.016329    0.584165   -0.549379
H        3.285690   -1.018626   -0.751675
H        2.745550    0.338269   -1.772839
C        2.488565    0.018870    1.589360
H        2.685409   -1.054293    1.628751
H        3.410660    0.554079    1.855229
H        1.712185    0.269130    2.315739
C       -1.524013    1.923701   -1.773532
H       -2.479581    1.418929   -1.937350
H       -1.686112    3.006448   -1.797572
H       -0.840859    1.647397   -2.581430
C       -1.962919    2.151101    1.087640
H       -2.073521    3.224558    0.900740
H       -2.949223    1.684198    1.025653
H       -1.570752    2.006473    2.098120
Ni       0.064017   -0.676273   -0.049016
C       -1.671172   -1.565013    0.251470
C       -2.921883   -1.129934   -0.496807
H       -1.456311   -2.596611   -0.040633
H       -3.281327   -0.139044   -0.200980
H       -3.740755   -1.833843   -0.285588
H       -2.773174   -1.131611   -1.582442
C       -1.773992   -1.489060    1.773120
H       -2.067226   -0.496803    2.129812
H       -2.537291   -2.198689    2.128918
H       -0.837975   -1.770690    2.274923
C        1.054513   -2.629205   -0.271568
C        0.639814   -2.171839   -1.492430
H        0.455852   -3.320227    0.313601
H        2.080831   -2.506256    0.056859
H       -0.302928   -2.482911   -1.930771
H        1.320237   -1.643770   -2.155280

31
Ni-J-c_048, G=-976.369918 a.u.
C       -2.785042   -0.099720   -0.316718
H       -3.863315   -0.068860   -0.463928
C       -2.203465   -1.270702   -0.043518
H       -2.754720   -2.207913    0.036718
N       -0.762160   -1.383499    0.185814
C       -0.282373   -2.493592   -0.673525
H        0.777522   -2.678027   -0.507758
H       -0.838230   -3.416388   -0.449743
H       -0.448228   -2.228848   -1.719412
C       -0.556929   -1.732957    1.620196
H        0.506108   -1.858938    1.829339
H       -0.959129   -0.927466    2.237523
H       -1.084115   -2.666712    1.867449
S       -1.902535    1.399989   -0.443916
Ni       0.199937    0.525035   -0.023838
C        2.103104   -0.062401   -0.253753
C        2.193064   -0.365133   -1.751669
H        2.661996    0.862624   -0.074464
H        1.702873   -1.302822   -2.031786
H        3.245782   -0.451680   -2.069470
H        1.745051    0.435170   -2.355651
C        2.745804   -1.122070    0.637056
H        2.315990   -2.122759    0.521819
H        3.817790   -1.223036    0.401191
H        2.679396   -0.854042    1.699419
C        0.825445    1.925279    1.370781
C        0.830754    2.539257    0.131517
H        1.736159    1.543450    1.821029
H       -0.033670    2.033311    2.027334
H        1.746663    2.644466   -0.442028
H        0.001329    3.164403   -0.180378

35
Ni-J-c_049, G=-1016.030774 a.u.
C        2.429097    1.180646   -0.172481
H        3.453590    1.540733   -0.201865
C        1.404685    2.028817   -0.193227
H        1.588699    3.103379   -0.244263
N       -0.002572    1.658181   -0.150946
C       -0.616363    2.113675   -1.440883
H       -1.686892    1.913238   -1.423364
H       -0.456483    3.190496   -1.586529
H       -0.156774    1.571452   -2.269410
C       -0.588362    2.443274    0.977749
H       -1.661608    2.275806    1.028070
H       -0.125075    2.130337    1.915151
H       -0.408857    3.516754    0.832129
S        2.169118   -0.568621   -0.234317
C        2.845447   -1.120188    1.385696
H        2.317800   -0.643590    2.213163
H        2.715422   -2.204097    1.429349
H        3.911788   -0.887533    1.425090
Ni      -0.275299   -0.503945   -0.123072
C       -2.142692   -0.669379    0.476111
C       -3.232487    0.241222   -0.059872
H       -2.401307   -1.693450    0.199714
H       -3.120462    1.291935    0.218823
H       -4.201051   -0.083759    0.349461
H       -3.319305    0.180239   -1.150574
C       -1.882546   -0.607197    1.977819
H       -1.720858    0.406997    2.351456
H       -2.754787   -1.011013    2.515437
H       -1.030420   -1.232125    2.283666
C       -0.243692   -2.577192   -0.658694
C       -0.656774   -1.795833   -1.718563
H       -0.953552   -3.108984   -0.032848
H        0.785215   -2.917925   -0.592270
H       -1.706561   -1.690945   -1.973427
H        0.054073   -1.473884   -2.477189

27
Ni-J-c_050, G=-899.922731 a.u.
C        1.811091   -2.144280   -0.000181
H        2.356165   -3.098157   -0.000255
C        2.562245   -0.894655   -0.000102
H        3.648555   -0.908203   -0.000131
O        0.569675   -2.166285   -0.000167
P        1.580788    0.468899    0.000028
C        2.592436    1.996424    0.000204
H        3.659133    1.759137   -0.000639
H        2.349410    2.595652   -0.884374
H        2.350598    2.594615    0.885816
Ni      -0.536499   -0.343589    0.000027
C       -1.526821    1.333203   -0.000017
C       -1.230568    2.088472   -1.288542
H       -2.572060    1.011132    0.000271
H       -0.219609    2.510756   -1.310783
H       -1.931057    2.932119   -1.384793
H       -1.361175    1.466297   -2.181500
C       -1.230159    2.089339    1.287897
H       -0.219219    2.511702    1.309500
H       -1.930659    2.933012    1.383821
H       -1.360430    1.467751    2.181309
C       -2.228455   -1.527942    0.683531
C       -2.228653   -1.528047   -0.682742
H       -2.883885   -0.875968    1.254102
H       -1.687550   -2.290642    1.238774
H       -2.884250   -0.876161   -1.253225
H       -1.687915   -2.290840   -1.238018

23
Ni-J-c_051, G=-916.866495 a.u.
C        2.638634    0.310918    0.573056
H        3.634818    0.679777    0.847102
C        2.500407   -0.992568   -0.082761
H        3.382290   -1.587628   -0.311568
O        1.639635    1.004966    0.807276
S        0.992125   -1.513532   -0.489676
Ni      -0.185294    0.322938    0.117544
C       -1.983086   -0.411952    0.041928
C       -1.976590   -0.166244    1.537343
H       -2.569218    0.314599   -0.522708
H       -1.911722   -1.091782    2.114132
H       -2.844243    0.424003    1.855404
H       -1.111990    0.470029    1.880979
C       -2.206789   -1.819483   -0.446928
H       -1.615606   -2.560308    0.101757
H       -3.266137   -2.080421   -0.298268
H       -2.006893   -1.919426   -1.518767
C       -0.387669    1.720271   -1.549168
C       -0.773136    2.359215   -0.400432
H       -1.111778    1.285106   -2.232085
H        0.634236    1.791851   -1.912856
H       -1.821636    2.459678   -0.133519
H       -0.065599    2.948092    0.177554

23
Ni-J-c_052, G=-979.101570 a.u.
C       -2.685075   -0.857403    0.000025
H       -3.511020   -1.550248    0.000033
C       -2.670999    0.491652   -0.000090
H       -3.643035    1.000897   -0.000191
O       -1.609521    1.248615   -0.000090
Cl      -1.069806   -1.625176    0.000185
Ni       0.145301    0.410495   -0.000023
C        1.901369   -0.455990   -0.000109
C        2.062596   -1.275162   -1.281147
H        2.655382    0.340590   -0.000227
H        1.365804   -2.119488   -1.328365
H        3.080806   -1.691453   -1.347462
H        1.904490   -0.666523   -2.180432
C        2.063001   -1.275137    1.280892
H        1.366221   -2.119455    1.328378
H        3.081228   -1.691439    1.346869
H        1.905206   -0.666472    2.180212
C        0.915642    2.195726    0.691217
C        0.915582    2.195877   -0.690973
H        1.819036    1.992045    1.258348
H        0.069406    2.603414    1.235016
H        1.818930    1.992316   -1.258221
H        0.069290    2.603659   -1.234612

23
Ni-J-c_053, G=-618.731647 a.u.
C       -2.200641   -1.497663    0.000075
H       -2.664868   -2.469166    0.000123
C       -2.656996   -0.235443   -0.000179
H       -3.740120   -0.071826   -0.000395
O       -1.875696    0.820278   -0.000159
F       -0.771452   -1.586695    0.000342
Ni      -0.004179    0.326888   -0.000011
C        1.815269   -0.341495   -0.000083
C        1.978456   -1.159297   -1.280376
H        2.527851    0.492557   -0.000110
H        1.245512   -1.971827   -1.340440
H        2.978183   -1.620913   -1.325327
H        1.868844   -0.539431   -2.179184
C        1.978684   -1.159435    1.280085
H        1.245749   -1.971969    1.340188
H        2.978420   -1.621053    1.324816
H        1.869220   -0.539665    2.178977
C        0.512458    2.174424    0.692889
C        0.512575    2.174523   -0.692554
H        1.437082    2.099839    1.257825
H       -0.378284    2.472370    1.237771
H        1.437299    2.100023   -1.257339
H       -0.378075    2.472555   -1.237541

27
Ni-J-c_054, G=-633.981741 a.u.
C        2.585234   -0.664307    0.045016
H        3.566967   -1.144650    0.109788
C        2.477524    0.661147    0.239365
H        3.246989    1.377613    0.495256
O        1.547225   -1.431105   -0.209488
O        1.146223    1.173120    0.201171
C        1.089443    2.441744   -0.462877
H        1.802955    3.125562    0.011678
H        1.338922    2.334366   -1.524809
H        0.083988    2.840479   -0.344914
Ni      -0.109971   -0.463388   -0.016469
C       -1.817606    0.494100    0.146487
C       -2.158432    1.210761   -1.162761
H       -2.590133   -0.267789    0.310953
H       -1.406288    1.947035   -1.465978
H       -3.113393    1.755039   -1.076389
H       -2.266614    0.501773   -1.993055
C       -1.797784    1.399251    1.379349
H       -1.017596    2.166270    1.339773
H       -2.760732    1.922722    1.498200
H       -1.629822    0.819629    2.295724
C       -0.923446   -2.237018    0.672291
C       -1.057977   -2.161969   -0.701224
H       -1.749412   -2.004126    1.337666
H       -0.056658   -2.723074    1.107313
H       -1.999003   -1.877592   -1.162145
H       -0.300292   -2.596774   -1.345258

31
Ni-J-c_055, G=-940.045103 a.u.
C       -1.221153   -2.404946   -0.358932
H       -1.505345   -3.452148   -0.536231
C       -2.192138   -1.441771   -0.293554
H       -3.248920   -1.667576   -0.400060
O        0.053925   -2.193221   -0.224892
C       -2.247712    0.769420    1.631318
H       -1.918250    0.102475    2.432985
H       -1.919121    1.786759    1.861503
H       -3.342642    0.748801    1.586383
C       -2.287498    1.352889   -1.185014
H       -1.976475    1.079965   -2.197183
H       -3.380828    1.301295   -1.127877
H       -1.973192    2.381919   -0.984485
P       -1.532172    0.175706    0.027300
Ni       0.673647   -0.340564    0.016384
C        1.391274    1.491829    0.018659
C        0.768346    2.540869    0.938545
H        2.429932    1.353822    0.349658
H       -0.241237    2.828543    0.620330
H        1.368432    3.465734    0.943294
H        0.702964    2.192424    1.976655
C        1.416244    1.948523   -1.444343
H        0.408271    2.129894   -1.835830
H        1.977713    2.891253   -1.556985
H        1.893657    1.211014   -2.102538
C        2.666728   -1.207762   -0.291745
C        2.387371   -1.204485    1.043297
H        3.283512   -0.437208   -0.744599
H        2.384914   -2.053156   -0.910717
H        2.772430   -0.434716    1.705811
H        1.884487   -2.050515    1.501376

27
Ni-J-c_056, G=-956.986020 a.u.
C       -2.598176   -0.024319    0.654422
H       -3.553197   -0.398966    1.001191
C       -2.295792    1.291923    0.472009
H       -3.075221    2.042425    0.663376
O       -1.142885    1.753115    0.089092
S       -1.287768   -1.169038    0.342525
C       -1.653271   -1.730373   -1.380818
H       -1.753284   -0.865886   -2.039333
H       -0.840179   -2.376603   -1.717705
H       -2.587841   -2.296335   -1.363006
Ni       0.327088    0.464807   -0.020748
C        1.854857   -0.759384    0.151532
C        1.788989   -2.068796   -0.631056
H        2.723964   -0.196784   -0.213494
H        1.000883   -2.735122   -0.260192
H        2.736962   -2.623250   -0.539406
H        1.618707   -1.902268   -1.702418
C        2.010079   -0.982091    1.658597
H        1.177933   -1.564107    2.071912
H        2.936433   -1.537544    1.880007
H        2.063149   -0.037274    2.215298
C        1.593396    2.166794   -0.045952
C        1.324420    1.770717   -1.332952
H        2.524672    1.902411    0.445710
H        0.956274    2.892868    0.447900
H        2.034296    1.183571   -1.908232
H        0.478338    2.191136   -1.868501

27
Ni-J-c_057, G=-1018.735676 a.u.
C        2.719788    0.404848    0.488006
H        3.687423    0.345301    0.967936
C        1.889199    1.433408    0.620087
H        2.147668    2.308229    1.211261
O        0.637275    1.458742    0.032424
C        0.349708    2.744015   -0.592966
H        1.035074    2.898805   -1.429577
H       -0.678007    2.707088   -0.943198
H        0.461573    3.538757    0.150082
Cl       2.291650   -0.981037   -0.488262
Ni      -0.337050   -0.433313   -0.037950
C       -2.191395    0.073861    0.149861
C       -2.571506    0.496621   -1.259991
H       -2.738931   -0.825238    0.440799
H       -1.936504    1.289058   -1.671303
H       -3.596030    0.900925   -1.246289
H       -2.567117   -0.342897   -1.962075
C       -2.285755    1.121241    1.244283
H       -1.770985    2.054306    1.002985
H       -3.347342    1.369271    1.398845
H       -1.906436    0.751273    2.202917
C       -0.558038   -2.207034    0.985770
C       -0.794487   -2.416911   -0.361295
H       -1.373481   -2.108786    1.696738
H        0.428147   -2.376056    1.412837
H       -1.804928   -2.499098   -0.751016
H       -0.004061   -2.770770   -1.019817

27
Ni-J-c_058, G=-658.373185 a.u.
C        2.740853   -0.705841    0.124223
H        3.669674   -1.231597    0.291219
C        2.503360    0.590954    0.254592
H        3.274893    1.293844    0.548799
O        1.234798    1.106625    0.052046
C        1.258738    2.496119   -0.383244
H        1.663029    2.555526   -1.396868
H        0.234519    2.856523   -0.356712
H        1.870377    3.077044    0.312189
F        1.700436   -1.525092   -0.242263
Ni      -0.274460   -0.413163   -0.033181
C       -1.924338    0.556815    0.151418
C       -2.113946    1.275398   -1.174777
H       -2.716988   -0.180584    0.297994
H       -1.282895    1.934195   -1.445762
H       -3.008563    1.914238   -1.108842
H       -2.279998    0.577831   -2.001826
C       -1.763430    1.408963    1.399075
H       -0.943800    2.130476    1.337275
H       -2.687423    1.987580    1.553848
H       -1.618217    0.798772    2.296976
C       -1.032999   -2.179625    0.695868
C       -1.181269   -2.137348   -0.679426
H       -1.864293   -1.976422    1.364769
H       -0.160850   -2.648735    1.146476
H       -2.136863   -1.901574   -1.138784
H       -0.431850   -2.578338   -1.334067

35
Ni-J-c_059, G=-979.694346 a.u.
C        2.092569    1.739727    0.331779
H        3.039163    2.241197    0.519928
C        0.920950    2.378864    0.281789
H        0.905242    3.454455    0.436694
O        2.187551    0.384587    0.143734
C       -1.191012    2.148861   -1.669901
H       -0.474534    1.895693   -2.456198
H       -2.163437    1.723822   -1.931347
H       -1.283785    3.238288   -1.610785
C        3.545221   -0.117725    0.138950
H        4.135824    0.410040   -0.615051
H        3.992405    0.003572    1.129922
H        3.495282   -1.174083   -0.116809
C       -1.801064    2.147304    1.171976
H       -2.803231    1.747493    0.995013
H       -1.488548    1.880861    2.185259
H       -1.841713    3.238499    1.088309
P       -0.604697    1.468635   -0.056062
Ni       0.104108   -0.704071   -0.045752
C       -1.666809   -1.531149    0.057424
C       -2.738583   -0.980560   -0.868144
H       -1.433196   -2.552473   -0.257168
H       -3.106911    0.002935   -0.558830
H       -3.605712   -1.658263   -0.856865
H       -2.398939   -0.915751   -1.907521
C       -2.025969   -1.515681    1.538210
H       -2.301100   -0.519122    1.895530
H       -2.896033   -2.169431    1.706612
H       -1.218782   -1.895840    2.175238
C        1.102176   -2.616013    0.251751
C        1.036492   -2.340399   -1.085501
H        0.383706   -3.274397    0.729815
H        1.965246   -2.347792    0.854635
H        0.265911   -2.770635   -1.718552
H        1.844349   -1.830667   -1.605713

27
Ni-J-c_060, G=-956.958443 a.u.
C        2.738259    0.401653    0.248834
H        3.799769    0.415765    0.485418
C        2.017418    1.497326    0.491265
H        2.386068    2.437646    0.889809
O        0.629605    1.498951    0.229298
C        0.270676    2.666396   -0.534643
H        0.701420    2.608426   -1.539777
H       -0.813525    2.716228   -0.585333
H        0.647613    3.559439   -0.023319
S        2.048798   -1.067523   -0.407175
Ni      -0.169850   -0.452596   -0.033652
C       -2.070377    0.102191    0.103995
C       -2.514107    0.590374   -1.276881
H       -2.643432   -0.804798    0.329265
H       -1.921501    1.427192   -1.662608
H       -3.561840    0.933898   -1.253534
H       -2.455384   -0.212167   -2.022278
C       -2.302893    1.083369    1.251015
H       -1.725952    2.008355    1.161975
H       -3.365750    1.370634    1.308700
H       -2.037090    0.633326    2.215442
C       -0.592301   -2.213368    0.965354
C       -0.757265   -2.397773   -0.398391
H       -1.439219   -2.017419    1.615695
H        0.340802   -2.484291    1.448055
H       -1.742783   -2.367780   -0.853300
H        0.032541   -2.844007   -0.994826

31
Ni-J-c_061, G=-996.627350 a.u.
C       -2.286163    1.247401    0.215020
H       -3.294757    1.540552    0.486270
C       -1.290303    2.136360    0.228224
H       -1.443214    3.179977    0.495727
O        0.001907    1.789535   -0.080030
C        0.740384    2.832298   -0.762353
H        0.779837    3.729794   -0.136544
H        1.745415    2.448430   -0.923343
H        0.265151    3.059977   -1.720732
S       -2.039786   -0.407497   -0.381981
C       -2.823314   -1.415268    0.940858
H       -3.893443   -1.198718    0.965683
H       -2.678763   -2.462821    0.666163
H       -2.371974   -1.216137    1.914253
Ni       0.384443   -0.509000   -0.108896
C        2.044489   -0.663116    0.849480
C        1.144741   -0.670131    2.061170
H        2.498689   -1.629126    0.627050
H        0.066493   -0.439173    1.785749
H        1.384363    0.127987    2.771328
H        1.100525   -1.638100    2.565627
C        3.015748    0.484811    0.704539
H        2.558453    1.447647    0.950334
H        3.855618    0.340201    1.400757
H        3.449014    0.536770   -0.300046
C        1.094571   -0.959655   -1.976532
C        0.710752   -2.139368   -1.361107
H        2.141564   -0.675259   -2.030389
H        0.417868   -0.440675   -2.652233
H        1.441952   -2.807759   -0.916362
H       -0.271299   -2.567896   -1.544053

27
Ni-J-c_062, G=-1222.889817 a.u.
C       -2.739200   -0.475792    0.428292
H       -3.776417   -0.790024    0.546287
C       -2.476252    0.873327    0.082579
H       -3.305083    1.557600   -0.084765
S       -1.566481   -1.648311    0.665896
P       -0.839756    1.341770    0.002148
C       -0.754306    3.076772   -0.597584
H       -1.733787    3.557900   -0.533446
H       -0.030382    3.644020   -0.005541
H       -0.418702    3.086085   -1.641665
Ni       0.407882   -0.457733    0.041590
C        2.224907    0.284807    0.212854
C        2.245163   -0.643841    1.399660
H        2.768503   -0.087674   -0.656327
H        2.295765   -0.109856    2.351581
H        3.034190   -1.399908    1.331387
H        1.306710   -1.284017    1.491547
C        2.475741    1.751186    0.458859
H        1.889146    2.139614    1.298284
H        3.537468    1.898190    0.709803
H        2.280155    2.354638   -0.433249
C        0.556581   -0.993700   -2.097753
C        1.002304   -2.067473   -1.375339
H        1.244054   -0.263419   -2.514060
H       -0.471043   -0.949445   -2.448244
H        2.060807   -2.217563   -1.180417
H        0.348323   -2.904901   -1.151681

31
Ni-J-c_063, G=-1324.792818 a.u.
C        2.780586   -1.015990    0.287665
H        3.720763   -1.538614    0.422284
C        2.633351    0.291592    0.101712
H        3.538707    0.898221    0.083146
P        1.021569    1.122860   -0.120967
C        1.224942    1.941188   -1.764086
H        0.355376    2.568175   -1.977010
H        2.123642    2.566355   -1.775436
H        1.307831    1.181799   -2.546582
C        1.144505    2.511685    1.089053
H        0.288236    3.183501    0.985927
H        1.160580    2.117832    2.109089
H        2.060189    3.086006    0.914296
Cl       1.408958   -2.119807    0.342488
Ni      -0.609069   -0.501878   -0.021709
C       -2.148873    0.681746    0.191088
C       -2.213353    1.936517   -0.658030
H       -2.964177    0.015452   -0.103109
H       -1.473447    2.689992   -0.370133
H       -3.201817    2.403951   -0.531797
H       -2.098857    1.721352   -1.725876
C       -2.164540    0.899048    1.697761
H       -1.394915    1.600168    2.033760
H       -3.138187    1.323170    1.990055
H       -2.053118   -0.035038    2.262704
C       -1.851122   -2.313262   -0.027243
C       -1.622605   -1.898069   -1.311066
H       -2.761393   -2.051913    0.504285
H       -1.239700   -3.083904    0.435333
H       -2.343943   -1.294756   -1.854575
H       -0.805005   -2.312077   -1.897437

31
Ni-J-c_064, G=-1263.019294 a.u.
C       -2.545480    1.332238    0.374594
H       -3.424150    1.952869    0.553787
C       -2.682611   -0.001929    0.217379
H       -3.651907   -0.495663    0.268033
P       -1.178878   -0.934902   -0.107726
C       -1.402886   -1.608842   -1.819981
H       -0.567173   -2.258031   -2.094371
H       -2.337730   -2.175777   -1.891641
H       -1.443239   -0.771401   -2.522238
C       -1.370468   -2.446033    0.945232
H       -0.576984   -3.172912    0.754271
H       -1.337323   -2.158527    1.999922
H       -2.337923   -2.918655    0.741216
S       -1.025565    2.191534    0.307235
Ni       0.563082    0.498343    0.016879
C        1.975676   -0.896304    0.186012
C        1.985970   -2.123981   -0.720758
H        2.887278   -0.329712   -0.042914
H        1.148586   -2.804646   -0.528838
H        2.905107   -2.714466   -0.572076
H        1.950252   -1.846759   -1.781849
C        2.006083   -1.244519    1.676408
H        1.148596   -1.854200    1.981947
H        2.913677   -1.818187    1.929948
H        2.010546   -0.346240    2.307956
C        2.056031    2.103192    0.023525
C        1.819831    1.696369   -1.262370
H        2.882135    1.701476    0.602939
H        1.549358    2.966524    0.442158
H        2.455461    0.969168   -1.757590
H        1.098478    2.219381   -1.883375

35
Ni-J-c_065, G=-1302.677469 a.u.
C        2.277785    1.631635   -0.096828
H        3.260028    2.099127   -0.070972
C        1.142398    2.335915   -0.113481
H        1.187964    3.425258   -0.112727
P       -0.495178    1.524084   -0.116060
C       -1.278567    2.153171   -1.665790
H       -2.314901    1.809938   -1.722461
H       -1.265708    3.247749   -1.690721
H       -0.736362    1.769996   -2.534711
C       -1.367264    2.451317    1.223253
H       -2.419351    2.160155    1.273854
H       -0.899346    2.241397    2.189140
H       -1.313288    3.527825    1.029486
S        2.278744   -0.144274   -0.249233
C        3.171659   -0.641851    1.278929
H        3.269540   -1.729353    1.251777
H        4.168965   -0.196196    1.269598
H        2.622159   -0.335216    2.170293
Ni      -0.104556   -0.729272   -0.102907
C       -1.927168   -1.250311    0.419218
C       -3.147024   -0.569047   -0.175276
H       -1.944819   -2.301903    0.119784
H       -3.252868    0.475739    0.133235
H       -4.057671   -1.087635    0.160528
H       -3.145666   -0.606785   -1.270303
C       -1.795485   -1.157553    1.935998
H       -1.870862   -0.131275    2.307535
H       -2.601934   -1.736527    2.412756
H       -0.854439   -1.589306    2.306059
C        0.477079   -2.819071   -0.510204
C       -0.036449   -2.247593   -1.643222
H       -0.133969   -3.424653    0.152725
H        1.550399   -2.883338   -0.356237
H       -1.073436   -2.381931   -1.933764
H        0.619099   -1.806017   -2.390419

23
Ni-J-c_066, G=-1302.087199 a.u.
C       -2.125751   -1.715101   -0.000108
H       -2.619836   -2.686281   -0.000209
C       -2.923083   -0.643014   -0.000010
H       -4.003802   -0.625013   -0.000015
S       -0.380230   -1.778801   -0.000079
Cl      -2.208488    0.975975    0.000156
Ni       0.269646    0.367211    0.000007
C        2.157811   -0.191264    0.000059
C        2.510643   -0.936522   -1.280995
H        2.670707    0.777122    0.000011
H        2.032328   -1.918616   -1.334057
H        3.601177   -1.090836   -1.329019
H        2.220179   -0.374118   -2.175946
C        2.510528   -0.936336    1.281256
H        2.032211   -1.918424    1.334413
H        3.601059   -1.090637    1.329404
H        2.219981   -0.373805    2.176101
C        0.715991    2.311198    0.688496
C        0.715990    2.311018   -0.688924
H        1.635417    2.221015    1.258564
H       -0.159831    2.623350    1.251003
H        1.635380    2.220688   -1.259026
H       -0.159873    2.623015   -1.251453

27
Ni-J-c_067, G=-1279.964911 a.u.
C       -2.582059    1.130284   -0.383333
C       -1.652915    2.099048   -0.280234
S       -2.080669   -0.569005   -0.319310
S        0.064696    1.893745   -0.043947
C       -2.585460   -1.025970    1.392554
H       -3.669723   -0.928433    1.483537
H       -2.305810   -2.068626    1.564975
H       -2.085176   -0.378044    2.114647
H       -3.636777    1.329665   -0.545632
H       -1.977970    3.137667   -0.351992
Ni       0.360703   -0.331196   -0.130606
C        2.289834   -0.068604    0.251446
C        2.442066    0.355279    1.710527
H        2.687845   -1.084505    0.140919
H        2.076817    1.372171    1.882876
H        3.504861    0.325926    2.003572
H        1.901268   -0.313803    2.392014
C        3.018370    0.838195   -0.733701
H        2.685272    1.878329   -0.668853
H        4.101239    0.823961   -0.527225
H        2.877949    0.510568   -1.770666
C        0.756580   -2.052716   -1.265832
C        0.538983   -2.452480    0.033410
H        1.757886   -1.910668   -1.659159
H       -0.044547   -2.082260   -1.999512
H        1.360162   -2.637753    0.718728
H       -0.429778   -2.834756    0.341828

27
Ni-J-c_068, G=-1341.727852 a.u.
C        2.466295    1.023142    0.394258
H        3.185484    1.827880    0.526448
C        2.887351   -0.236007    0.471328
H        3.914946   -0.523449    0.661921
S        0.772969    1.532357    0.183878
C        0.870054    2.325002   -1.476854
H       -0.127979    2.704432   -1.702442
H        1.570674    3.160946   -1.422614
H        1.185175    1.603732   -2.231535
Cl       1.826971   -1.617698    0.277448
Ni      -0.473459   -0.463223   -0.059611
C       -2.182929    0.316232    0.450454
C       -2.494493    1.679594   -0.130683
H       -2.919983   -0.414703    0.110489
H       -1.826483    2.464781    0.238330
H       -3.513943    1.966371    0.170002
H       -2.481873    1.677953   -1.226195
C       -1.993187    0.251917    1.957666
H       -1.312487    1.022913    2.332082
H       -2.968443    0.414118    2.443955
H       -1.646044   -0.731145    2.304179
C       -1.317412   -2.339416   -0.561052
C       -1.229658   -1.536140   -1.677811
H       -2.246875   -2.451275   -0.010700
H       -0.551694   -3.080551   -0.345042
H       -2.087735   -0.983993   -2.050523
H       -0.378020   -1.610561   -2.351726

29
Ni-J-c_069, G=-1157.097384 a.u.
C        1.970693    0.692520    0.014226
C        1.907731   -0.693565   -0.024186
C        3.075423   -1.449951   -0.026784
C        4.301879   -0.782069    0.010388
C        4.353228    0.613667    0.049109
C        3.177474    1.368672    0.051532
H        3.025628   -2.533065   -0.057309
H        5.219321   -1.361138    0.008813
H        5.310932    1.122590    0.077843
H        3.187172    2.453038    0.081393
F        0.793450    1.403674    0.016185
Cl       0.325542   -1.488315   -0.073665
Ni      -1.262609    0.376567   -0.004353
C       -2.905911   -0.624647    0.050385
C       -2.853454   -1.352814    1.382229
H       -3.719000    0.104938    0.030957
H       -2.051805   -2.096461    1.435484
H       -3.801907   -1.895858    1.520122
H       -2.758276   -0.669164    2.233280
C       -2.916314   -1.484662   -1.200675
H       -2.136467   -2.252919   -1.203751
H       -3.882293   -2.011178   -1.253044
H       -2.831864   -0.893470   -2.119240
C       -2.083038    2.093212   -0.775012
C       -2.090550    2.153534    0.607290
H       -2.978896    1.846629   -1.337951
H       -1.260369    2.519148   -1.346634
H       -2.993210    1.959123    1.179563
H       -1.274145    2.628834    1.147983

31
Ni-J-c_070, G=-1133.775815 a.u.
C       -4.230082   -0.869976    0.234213
C       -4.709210    0.417966   -0.103533
C       -3.959781    1.535835   -0.399695
C       -2.936353   -1.334706    0.355117
C       -2.552649    1.649069   -0.432481
C       -1.672464   -0.685037    0.183679
C       -1.592713    0.698260   -0.181997
H       -4.999684   -1.612485    0.430504
H       -5.789412    0.532030   -0.131615
H       -4.502984    2.445620   -0.638934
H       -2.841757   -2.381593    0.630808
H       -2.150309    2.624708   -0.693312
F       -0.326141    1.175190   -0.312154
S       -0.272973   -1.636989    0.430924
Ni       1.667594   -0.314127    0.101357
C        3.046511    0.959058    0.477257
C        2.391809    0.971593    1.832583
H        4.040546    0.510823    0.460232
H        1.439686    0.337109    1.850287
H        2.023510    1.959471    2.128130
H        3.008416    0.533695    2.620729
C        2.926853    2.203271   -0.377132
H        1.891844    2.555356   -0.458795
H        3.510061    3.021282    0.071948
H        3.322157    2.046865   -1.385336
C        2.266959   -0.920636   -1.781484
C        2.880844   -1.723594   -0.841270
H        2.805897   -0.104813   -2.254298
H        1.338916   -1.230133   -2.255061
H        3.914365   -1.562334   -0.549860
H        2.440595   -2.671543   -0.540368

29
Ni-J-c_071, G=-1095.337213 a.u.
C       -1.958228    0.648787   -0.000009
C       -1.751673   -0.728968    0.000001
C       -2.920007   -1.515579    0.000008
C       -4.185151   -0.929763    0.000007
C       -4.332015    0.460903   -0.000002
C       -3.193504    1.270364   -0.000011
H       -2.815890   -2.596485    0.000014
H       -5.065683   -1.566319    0.000014
H       -5.318193    0.914672   -0.000003
H       -3.253981    2.354078   -0.000020
F       -0.826914    1.458078   -0.000020
S       -0.134702   -1.449535    0.000002
Ni       1.118843    0.391002   -0.000007
C        2.790493   -0.616035   -0.000015
C        2.929780   -1.427849   -1.281142
H        3.534261    0.189717   -0.000065
H        2.209741   -2.249816   -1.328227
H        3.941843   -1.861706   -1.334809
H        2.790964   -0.809851   -2.175629
C        2.929776   -1.427667    1.281230
H        2.209722   -2.249612    1.328448
H        3.941834   -1.861530    1.334955
H        2.790980   -0.809531    2.175627
C        1.956236    2.178240    0.689087
C        1.956437    2.178167   -0.689134
H        2.844587    1.928511    1.261272
H        1.140818    2.633889    1.245573
H        2.844865    1.928385   -1.261172
H        1.141113    2.633806   -1.245766

33
Ni-J-c_072, G=-1134.987071 a.u.
C        1.931466    0.770041   -0.169623
C        1.787425   -0.593472    0.079348
C        2.904527   -1.304198    0.535456
C        4.121358   -0.644076    0.715756
C        4.229335    0.723065    0.448063
C        3.122442    1.451181    0.000338
H        2.813557   -2.364795    0.748683
H        4.984413   -1.198445    1.069400
H        5.176687    1.232808    0.591370
H        3.178442    2.513828   -0.210268
F        0.822282    1.468564   -0.597779
S        0.207338   -1.407056   -0.164293
C        0.257215   -1.761877   -1.974096
H        1.065634   -2.470441   -2.164069
H       -0.699796   -2.218155   -2.235872
H        0.408859   -0.845156   -2.545803
Ni      -1.205388    0.455602   -0.041690
C       -2.781586   -0.471576    0.603981
C       -2.459512   -0.862653    2.036972
H       -3.559418    0.296497    0.575834
H       -1.698868   -1.647012    2.098967
H       -3.372625   -1.257611    2.509594
H       -2.136203   -0.010058    2.645203
C       -3.139915   -1.613772   -0.329824
H       -2.426816   -2.443473   -0.276944
H       -4.119757   -2.019412   -0.033864
H       -3.238067   -1.290366   -1.372526
C       -2.211885    2.082096   -0.894536
C       -1.918051    2.381783    0.414291
H       -3.200305    1.747106   -1.196388
H       -1.535622    2.369657   -1.697759
H       -2.662102    2.296121    1.200800
H       -1.002004    2.908643    0.672892

35
Ni-J-c_073, G=-1190.555465 a.u.
C        4.452553    0.315984   -0.389744
C        3.978433   -0.928001   -0.699960
C        2.709062   -1.482246   -0.364543
C        3.761166    1.324986    0.340931
C        1.588101   -0.883735    0.142090
C        2.446564    1.404074    0.709937
C        1.318102    0.521340    0.456174
H        5.474923    0.547172   -0.675622
H        4.653819   -1.608762   -1.210778
H        2.616426   -2.547960   -0.554300
H        4.369609    2.177950    0.633062
H        2.189206    2.300108    1.262334
N        0.074017    0.937058    0.596065
C       -0.165336    2.323597    1.020168
H        0.310931    3.053139    0.353711
H       -1.237856    2.512584    1.021024
H        0.201697    2.491656    2.040949
Cl       0.250601   -1.999062    0.453280
Ni      -1.582020   -0.137651    0.339049
C       -2.159471    0.444735   -1.437059
C       -1.257010   -0.354301   -2.360043
H       -3.191154    0.088623   -1.492375
H       -0.208713   -0.046166   -2.286829
H       -1.573872   -0.174579   -3.399953
H       -1.325419   -1.433671   -2.190918
C       -2.103464    1.945912   -1.621209
H       -1.080215    2.330996   -1.607576
H       -2.531614    2.193322   -2.605146
H       -2.697475    2.486075   -0.876842
C       -3.442562   -0.025827    1.179028
C       -3.230311   -1.315511    0.721873
H       -4.044412    0.685656    0.620961
H       -3.244709    0.234906    2.218129
H       -3.664365   -1.670352   -0.208621
H       -2.873523   -2.087869    1.401340

35
Ni-J-c_074, G=-830.202502 a.u.
C        4.644493    0.185584   -0.004334
C        4.187021   -1.103087   -0.001927
C        2.830189   -1.531031    0.001493
C        3.858055    1.374481   -0.004039
C        1.690103   -0.791660    0.003137
C        2.500464    1.565529   -0.000923
C        1.393505    0.626740    0.002818
H        5.721037    0.330525   -0.006908
H        4.924475   -1.900340   -0.002625
H        2.659924   -2.604702    0.003345
H        4.437590    2.294832   -0.006945
H        2.205393    2.605982   -0.002121
N        0.121136    1.005357    0.006128
C       -0.128267    2.450189    0.010728
H        0.286409    2.933920   -0.882936
H       -1.194805    2.635348    0.019194
H        0.299520    2.930137    0.900172
F        0.546820   -1.555981    0.006904
Ni      -1.310677   -0.418258    0.000926
C       -3.003793    0.549513   -0.006398
C       -3.132729    1.326443   -1.309270
H       -3.746977   -0.251663   -0.014500
H       -2.391172    2.117193   -1.442716
H       -4.121599    1.810165   -1.337205
H       -3.077704    0.663453   -2.179590
C       -3.149309    1.315651    1.301158
H       -2.407167    2.102713    1.452450
H       -4.136841    1.802565    1.318956
H       -3.108931    0.645112    2.166458
C       -2.215563   -2.175900    0.684167
C       -2.208522   -2.175595   -0.692871
H       -3.103350   -1.915898    1.252271
H       -1.416237   -2.654108    1.246091
H       -3.090382   -1.915365   -1.270028
H       -1.403428   -2.653461   -1.246756

43
Ni-J-c_075, G=-864.857267 a.u.
C       -3.779470    0.520371   -1.138011
C       -2.631730    1.169073   -0.584397
C       -1.559337    0.650727    0.092757
C       -4.257101   -0.729008   -0.860812
C       -1.304620   -0.773138    0.341784
C       -3.674240   -1.665015    0.043498
C       -2.419029   -1.676099    0.582600
H       -4.384099    1.145375   -1.790355
H       -2.627293    2.238556   -0.756429
H       -5.202521   -1.016926   -1.312040
H       -4.306706   -2.507286    0.315875
C        0.191287   -2.537829    0.871229
H       -0.317878   -3.248555    0.209298
H        1.252251   -2.752433    0.850844
H       -0.160858   -2.710069    1.897244
H       -2.198053   -2.516274    1.231494
C       -0.584729    2.911554    0.178856
H       -0.644800    3.003334   -0.906411
H       -1.460845    3.398508    0.626878
H        0.303243    3.438816    0.530228
C       -0.392742    1.449177    2.076279
H       -0.298152    0.422112    2.423521
H        0.493788    2.006138    2.387428
H       -1.281042    1.909658    2.526421
N       -0.047302   -1.150067    0.465655
N       -0.485744    1.493481    0.580194
Ni       1.281892    0.257043   -0.069978
C        2.789040   -0.931773   -0.551361
C        2.359472   -1.978764   -1.574366
H        3.489494   -0.264328   -1.059735
H        1.659627   -2.724914   -1.195188
H        3.249405   -2.524471   -1.924483
H        1.906076   -1.511971   -2.456502
C        3.491826   -1.433582    0.708478
H        2.865109   -2.021871    1.383411
H        4.336470   -2.078791    0.421183
H        3.907956   -0.605623    1.293412
C        2.626061    1.878473   -0.061648
C        2.078112    1.754898   -1.316720
H        3.607636    1.480769    0.172791
H        2.224566    2.580937    0.663159
H        2.602285    1.250911   -2.121841
H        1.225890    2.352899   -1.620751

33
Ni-J-c_076, G=-766.908834 a.u.
C        4.166165   -0.626329   -0.000014
C        3.084344   -1.445632   -0.000061
C        1.761631   -0.862911   -0.000044
C        1.617954    0.639195   -0.000022
C        2.827691    1.442766    0.000045
C        4.035217    0.825077    0.000051
H        5.167044   -1.048071   -0.000019
H        3.162894   -2.527395   -0.000099
H        2.764973    2.523775    0.000109
H        4.944237    1.418715    0.000109
O        0.719085   -1.541194   -0.000049
N        0.386314    1.071178   -0.000061
C        0.188914    2.524994   -0.000067
H       -0.869345    2.755993   -0.000502
H        0.643527    2.973031    0.890868
H        0.644289    2.973162   -0.890543
Ni      -1.012820   -0.434420    0.000008
C       -2.689420    0.561989    0.000039
C       -2.817285    1.343617   -1.304151
H       -3.463508   -0.210148    0.000181
H       -2.047699    2.104746   -1.457109
H       -3.785658    1.867035   -1.320231
H       -2.801564    0.677943   -2.174541
C       -2.817087    1.343894    1.304083
H       -2.047538    2.105126    1.456710
H       -3.785502    1.867230    1.320239
H       -2.801139    0.678412    2.174616
C       -1.989803   -2.205437    0.685442
C       -1.989866   -2.205474   -0.685237
H       -2.868286   -1.919339    1.255822
H       -1.178429   -2.670093    1.239993
H       -2.868401   -1.919406   -1.255552
H       -1.178542   -2.670160   -1.239836

35
Ni-J-c_077, G=-805.823043 a.u.
C        4.076970   -1.124421   -0.000091
C        2.751174   -1.549019   -0.000014
C        1.537240   -0.828531    0.000076
C        4.587446    0.170016   -0.000086
C        1.373288    0.641085    0.000028
C        3.838665    1.350637   -0.000012
C        2.464210    1.556649    0.000038
H        4.813705   -1.926288   -0.000146
H        2.584460   -2.623587    0.000001
H        5.669142    0.276086   -0.000134
H        4.424626    2.268879    0.000002
O        0.443506   -1.498829    0.000217
N        0.088328    1.030566    0.000010
H        2.185725    2.603084    0.000088
C       -0.159583    2.463999    0.000055
H        0.267504    2.952746    0.888828
H        0.267895    2.952886   -0.888452
H       -1.226109    2.656853   -0.000173
Ni      -1.198226   -0.451520    0.000081
C       -2.911219    0.523744   -0.000065
C       -3.130568    1.312658   -1.294159
H       -3.665974   -0.272483   -0.000109
H       -2.393988    2.102679   -1.466545
H       -4.121639    1.796246   -1.290815
H       -3.098397    0.649649   -2.167845
C       -3.130736    1.312713    1.293967
H       -2.394054    2.102606    1.466508
H       -4.121724    1.796470    1.290397
H       -3.098873    0.649709    2.167667
C       -2.146681   -2.197803    0.687689
C       -2.146408   -2.197722   -0.687903
H       -3.022303   -1.904579    1.258239
H       -1.343750   -2.680736    1.235663
H       -3.021808   -1.904435   -1.258763
H       -1.343252   -2.680573   -1.235622

39
Ni-J-c_078, G=-845.453466 a.u.
C        4.000048    0.694029    0.764284
C        2.754340    1.270732    0.392007
C        1.614251    0.685223   -0.094204
C        4.439981   -0.582912    0.542819
C        1.315605   -0.733251   -0.306245
C        3.718292   -1.614509   -0.115033
C        2.400997   -1.673211   -0.490247
H        4.695098    1.381666    1.238678
H        2.705382    2.343583    0.543392
H        5.453252   -0.823480    0.851404
H        4.294484   -2.509985   -0.337447
O        0.527482    1.458428   -0.435561
N        0.044539   -1.078518   -0.437215
H        2.116361   -2.597624   -0.976455
C       -0.231963   -2.464456   -0.822785
H       -1.302073   -2.621296   -0.873589
H        0.180270   -2.682873   -1.816416
H        0.186688   -3.182794   -0.107200
C        0.727863    2.858133   -0.723860
H        1.592962    2.976368   -1.380976
H       -0.171209    3.191793   -1.238474
H        0.865325    3.435080    0.195340
Ni      -1.314405    0.317260   -0.046396
C       -2.826394   -0.795813    0.549493
C       -2.358767   -1.755275    1.636977
H       -3.476953   -0.053250    1.018643
H       -1.728485   -2.567706    1.270641
H       -3.241926   -2.219429    2.102829
H       -1.816939   -1.234358    2.434498
C       -3.594291   -1.412775   -0.614366
H       -3.026580   -2.138018   -1.202395
H       -4.468272   -1.950853   -0.216082
H       -3.973832   -0.655015   -1.307662
C       -2.624409    1.909266   -0.434594
C       -2.142139    2.046178    0.845281
H       -3.606452    1.491178   -0.627365
H       -2.163182    2.418160   -1.277855
H       -2.722487    1.740030    1.709645
H       -1.280223    2.669591    1.063757

43
Ni-J-c_079, G=-1151.490104 a.u.
C       -3.742443    0.059706   -1.295706
C       -2.605458    0.862653   -0.950672
C       -1.547118    0.569554   -0.137826
C       -4.201698   -1.044065   -0.636361
C       -1.279230   -0.698142    0.555785
C       -3.634340   -1.641415    0.536168
C       -2.393581   -1.479980    1.078788
H       -4.345062    0.432739   -2.120221
H       -2.598556    1.840768   -1.425977
H       -5.135551   -1.478570   -0.983438
H       -4.280865   -2.350827    1.048717
C        0.272901   -2.114511    1.712477
H       -0.161235   -3.060593    1.367266
H        1.351336   -2.233942    1.787964
H       -0.113648   -1.907220    2.719200
H       -2.185225   -2.056830    1.974323
C       -0.440832    3.205863   -0.935312
H       -0.342418    2.901539   -1.981472
H       -1.417160    3.678222   -0.782107
H        0.333573    3.951445   -0.726910
C       -0.599385    2.446529    1.853336
H       -0.564662    1.646724    2.598059
H        0.141908    3.203673    2.129209
H       -1.594405    2.902478    1.856936
N       -0.022653   -1.001108    0.805069
P       -0.170070    1.767269    0.184270
Ni       1.498586    0.080361    0.031301
C        2.302286   -1.350036   -1.062585
C        1.381887   -1.042365   -2.235809
H        3.315965   -0.992200   -1.261114
H        0.425948   -1.569217   -2.159103
H        1.863182   -1.338179   -3.180519
H        1.174908    0.037053   -2.346210
C        2.342960   -2.800460   -0.636883
H        1.346171   -3.222243   -0.482759
H        2.825343   -3.394973   -1.428002
H        2.935622   -2.952527    0.271917
C        3.326126    0.435265    0.937379
C        3.190548    1.330993   -0.109255
H        3.934586   -0.458587    0.848789
H        3.056383    0.725121    1.951337
H        3.672943    1.154660   -1.066934
H        2.874378    2.352554    0.073921

33
Ni-J-c_080, G=-1089.866690 a.u.
C        1.759858   -0.847437    0.130720
C        1.543023    0.528301   -0.384227
C        2.698347    1.383267   -0.551676
C        3.906243    0.978981   -0.069901
C        4.076726   -0.306267    0.560684
C        3.034946   -1.185410    0.675945
H        2.580879    2.372065   -0.978065
H        4.762091    1.643816   -0.135602
H        5.060027   -0.580162    0.930708
H        3.169714   -2.168541    1.114303
N        0.300829    0.880492   -0.635167
C        0.045531    2.086482   -1.423723
H        0.746615    2.174925   -2.259661
H       -0.971517    2.039408   -1.814086
H        0.124661    2.984597   -0.799223
S        0.546324   -1.986064   -0.097542
Ni      -1.163788   -0.347068   -0.201027
C       -2.167281    0.855221    1.024858
C       -2.625455    2.205348    0.513629
H       -3.033154    0.224165    1.242352
H       -1.799036    2.906088    0.371812
H       -3.297305    2.655810    1.260417
H       -3.193752    2.139314   -0.420546
C       -1.227216    0.897537    2.219216
H       -0.370966    1.558185    2.052478
H       -1.778048    1.283934    3.091622
H       -0.856362   -0.094108    2.506584
C       -2.678912   -1.920185   -0.190823
C       -2.989186   -0.973496   -1.130727
H       -3.128688   -1.913218    0.798475
H       -2.152227   -2.827741   -0.469318
H       -3.708607   -0.185170   -0.934672
H       -2.674999   -1.095924   -2.165832

35
Ni-J-c_081, G=-1128.776286 a.u.
C        4.698509    0.482713    0.020151
C        4.322855   -0.835673   -0.157987
C        3.033834   -1.389287   -0.155170
C        3.822851    1.559701    0.231548
C        1.760324   -0.822186   -0.043790
C        2.441641    1.610222    0.222114
C        1.430830    0.610050    0.002239
H        5.762206    0.706749    0.021732
H        5.127914   -1.555539   -0.293494
H        3.010495   -2.470901   -0.264584
H        4.303998    2.516604    0.428579
H        2.055298    2.598374    0.435487
N        0.142183    0.954898   -0.130488
C       -0.110614    2.384828   -0.291345
H        0.565013    2.827075   -1.035864
H       -1.124359    2.538581   -0.634846
H        0.010373    2.943310    0.648973
S        0.424151   -1.906196   -0.024430
Ni      -1.318491   -0.396203    0.010291
C       -2.929169    0.807722    0.043524
C       -3.254384    1.394934   -1.334822
H       -3.741309    0.102909    0.254477
H       -2.487127    2.061220   -1.742053
H       -4.188204    1.980603   -1.296279
H       -3.403187    0.600144   -2.076479
C       -2.958429    1.807997    1.202921
H       -2.208150    2.599040    1.136937
H       -3.940084    2.308759    1.251334
H       -2.809735    1.299465    2.163915
C       -2.506512   -1.924762    0.905031
C       -2.628200   -2.006784   -0.463329
H       -3.236827   -1.401616    1.513219
H       -1.808259   -2.558810    1.441459
H       -3.461981   -1.553165   -0.988420
H       -2.031246   -2.711125   -1.034446

39
Ni-J-c_082, G=-1168.430429 a.u.
C       -4.247291    0.774760   -0.949147
C       -3.802870   -0.453640   -1.345831
C       -2.691223   -1.178843   -0.810189
C       -3.683964    1.593240    0.081442
C       -1.642483   -0.731913   -0.054981
C       -2.458125    1.527429    0.677644
C       -1.341908    0.634652    0.382454
H       -5.164483    1.143989   -1.400242
H       -4.395993   -0.987682   -2.083548
H       -2.675536   -2.237973   -1.056783
H       -4.320189    2.409299    0.417542
H       -2.265235    2.281161    1.433079
N       -0.088822    0.962079    0.624343
C        0.148806    2.256557    1.272775
H       -0.286293    2.268462    2.280823
H        1.214466    2.421787    1.376409
H       -0.278446    3.090554    0.703779
S       -0.400184   -1.951002    0.406888
C       -0.553523   -1.972303    2.237761
H        0.205999   -2.669779    2.599620
H       -0.370394   -0.980689    2.654262
H       -1.543576   -2.338663    2.515288
Ni       1.349760   -0.280264   -0.096054
C        2.716284    1.067506   -0.577052
C        3.543758    1.440380    0.650262
H        3.367904    0.508452   -1.253501
H        2.986092    1.956993    1.436370
H        4.353092    2.122315    0.346138
H        4.019234    0.565728    1.107800
C        2.125435    2.227007   -1.370083
H        1.502776    2.899559   -0.777629
H        2.946380    2.834357   -1.781830
H        1.532683    1.875727   -2.222486
C        2.134113   -1.629661   -1.558340
C        2.801850   -1.819022   -0.374122
H        2.548583   -1.024756   -2.358247
H        1.285835   -2.252628   -1.828807
H        3.774746   -1.373980   -0.193970
H        2.500621   -2.600250    0.319267

33
Ni-J-c_083, G=-1152.098973 a.u.
C        1.815436   -0.824571   -0.007919
C        1.474835    0.492261   -0.421838
C        2.562304    1.408740   -0.415847
C        3.848637    1.033503   -0.040998
C        4.130861   -0.274527    0.355892
C        3.094155   -1.209858    0.367954
H        2.385115    2.434813   -0.715042
H        4.640344    1.778446   -0.057389
H        5.133624   -0.568327    0.649923
H        3.274247   -2.238256    0.664764
N        0.197598    0.810841   -0.824090
C        0.014051    2.156357   -1.348864
H        0.661678    2.333397   -2.221048
H       -1.021679    2.277463   -1.674748
H        0.229140    2.951567   -0.615324
Cl       0.546168   -2.062468   -0.002671
Ni      -1.331868   -0.192647   -0.357063
C       -1.936799    0.604983    1.319533
C       -2.068066    2.118114    1.256705
H       -2.926778    0.155413    1.461935
H       -1.094357    2.608532    1.164954
H       -2.535766    2.491688    2.182450
H       -2.695803    2.449959    0.421542
C       -0.981174    0.123237    2.403167
H        0.040753    0.480035    2.233993
H       -1.304467    0.509041    3.384688
H       -0.952017   -0.968785    2.475638
C       -2.886760   -1.561836   -0.561403
C       -3.173723   -0.372507   -1.208677
H       -3.298655   -1.791743    0.416919
H       -2.464303   -2.401325   -1.109192
H       -3.824387    0.374972   -0.763292
H       -2.984982   -0.260086   -2.275216

41
Ni-J-c_084, G=-826.378943 a.u.
C       -2.705611   -1.626963   -0.100317
C       -1.631365   -0.752230    0.014499
C       -1.799627    0.653409   -0.049220
C       -3.126890    1.123914   -0.244888
C       -4.194010    0.239057   -0.376352
C       -4.001562   -1.140623   -0.307238
H       -2.554806   -2.699594   -0.029950
H       -3.315132    2.188633   -0.315030
H       -5.192454    0.638969   -0.539899
H       -4.833833   -1.829943   -0.410854
C       -0.950564    2.855135    0.176353
H       -0.051001    3.410024    0.453420
H       -1.316065    3.287645   -0.772788
H       -1.708585    3.088542    0.942298
C       -0.142998   -1.440651    1.774755
H        0.878586   -1.724673    2.032271
H       -0.408713   -0.519167    2.295676
H       -0.832315   -2.238168    2.083790
N       -0.686546    1.432699    0.089434
N       -0.255594   -1.207582    0.302176
C        0.034736   -2.465727   -0.421419
H        1.069135   -2.754593   -0.262013
H       -0.603167   -3.284183   -0.066274
H       -0.143716   -2.314802   -1.487271
Ni       1.018298    0.446188   -0.001356
C        2.747452   -0.547856   -0.304424
C        2.797482   -1.089176   -1.739421
H        3.502645    0.245214   -0.264621
H        2.105409   -1.915364   -1.924737
H        3.806113   -1.465358   -1.979966
H        2.565839   -0.304746   -2.471648
C        3.208578   -1.560316    0.750296
H        2.599283   -2.468306    0.809908
H        4.234592   -1.899418    0.532031
H        3.227936   -1.115229    1.753890
C        2.133046    2.021597    0.798542
C        2.041246    2.193822   -0.567356
H        3.015167    1.584634    1.254774
H        1.443179    2.513773    1.476052
H        2.847407    1.892148   -1.227100
H        1.287641    2.834525   -1.008120

35
Ni-J-c_085, G=-805.823043 a.u.
C        4.076971   -1.124421   -0.000091
C        2.751174   -1.549019   -0.000014
C        1.537240   -0.828531    0.000076
C        4.587446    0.170017   -0.000086
C        1.373288    0.641085    0.000028
C        3.838665    1.350638   -0.000012
C        2.464210    1.556649    0.000039
H        4.813705   -1.926288   -0.000147
H        2.584461   -2.623587    0.000001
H        5.669142    0.276087   -0.000134
H        4.424626    2.268880    0.000003
O        0.443507   -1.498830    0.000217
N        0.088328    1.030566    0.000010
C       -0.159584    2.463999    0.000056
H        0.267895    2.952887   -0.888451
H       -1.226109    2.656853   -0.000171
H        0.267504    2.952745    0.888829
H        2.185724    2.603084    0.000088
Ni      -1.198226   -0.451520    0.000081
C       -2.911219    0.523744   -0.000066
C       -3.130568    1.312658   -1.294160
H       -3.665974   -0.272483   -0.000111
H       -2.393991    2.102683   -1.466542
H       -4.121641    1.796242   -1.290818
H       -3.098391    0.649651   -2.167847
C       -3.130738    1.312712    1.293966
H       -2.394057    2.102605    1.466508
H       -4.121726    1.796469    1.290395
H       -3.098876    0.649708    2.167666
C       -2.146682   -2.197803    0.687689
C       -2.146407   -2.197722   -0.687903
H       -3.022304   -1.904579    1.258238
H       -1.343751   -2.680736    1.235665
H       -3.021806   -1.904436   -1.258765
H       -1.343249   -2.680573   -1.235620

37
Ni-J-c_086, G=-806.979785 a.u.
C       -3.224585    0.895347    0.086121
C       -1.894862    0.516559   -0.014895
C       -1.470488   -0.836523   -0.068008
C       -2.510991   -1.796909    0.000292
C       -3.852564   -1.424678    0.105835
C       -4.224430   -0.085700    0.148942
H       -3.503585    1.942228    0.120749
H       -2.268296   -2.851223   -0.027328
H       -4.610829   -2.202384    0.155659
H       -5.266262    0.207859    0.231956
C        0.139254   -2.543831   -0.358552
H        1.192277   -2.721857   -0.549098
H       -0.139505   -3.134809    0.531197
H       -0.419799   -2.962278   -1.210907
C       -1.184428    2.805745   -0.193684
H       -0.258314    3.366941   -0.306194
H       -1.818395    2.966582   -1.072676
H       -1.709192    3.150608    0.704627
N       -0.126565   -1.127191   -0.198510
O       -0.837371    1.428661   -0.077875
Ni       1.051317    0.355371   -0.010284
C        2.751595   -0.624446    0.180372
C        3.207106   -1.219531   -1.151478
H        3.457852    0.177402    0.418623
H        2.512389   -1.944606   -1.580752
H        4.172519   -1.735289   -1.020066
H        3.357964   -0.435540   -1.902705
C        2.750667   -1.567430    1.381017
H        2.055354   -2.402936    1.291156
H        3.758532   -1.993963    1.516869
H        2.500279   -1.027483    2.301626
C        1.906894    2.056697    0.809421
C        2.089732    2.059400   -0.563261
H        2.700179    1.758756    1.486871
H        1.083560    2.590331    1.274463
H        3.032398    1.756415   -1.006751
H        1.421514    2.597720   -1.229507

41
Ni-J-c_087, G=-1113.022125 a.u.
C       -2.940699   -1.434688   -0.169214
C       -1.794484   -0.650284   -0.027518
C       -1.841390    0.777098   -0.056759
C       -3.135755    1.349756   -0.236577
C       -4.264227    0.550754   -0.383920
C       -4.191763   -0.846615   -0.352693
H       -2.860905   -2.519643   -0.134704
H       -3.253436    2.425552   -0.282075
H       -5.228385    1.033694   -0.530776
H       -5.082130   -1.456647   -0.469950
C       -0.888494    2.919495    0.253310
H        0.026949    3.422431    0.568117
H       -1.223658    3.413018   -0.676830
H       -1.645183    3.145861    1.022156
C       -0.118124   -1.893642    2.011519
H        0.860222   -2.310201    2.267433
H       -0.327393   -1.051339    2.676893
H       -0.888787   -2.658569    2.156114
N       -0.679615    1.489347    0.097289
C       -0.016072   -2.837689   -0.722334
H        0.953273   -3.322175   -0.583251
H       -0.801530   -3.537030   -0.416880
H       -0.146963   -2.607279   -1.783037
P       -0.132913   -1.278768    0.264260
Ni       1.111284    0.568855   -0.002850
C        2.802008   -0.440709   -0.358105
C        2.793196   -0.888908   -1.823205
H        3.579535    0.327879   -0.265630
H        2.073994   -1.691896   -2.015081
H        3.783651   -1.267616   -2.127689
H        2.543560   -0.062343   -2.501159
C        3.212816   -1.557852    0.603793
H        2.562915   -2.438443    0.547134
H        4.232937   -1.911763    0.380576
H        3.211734   -1.216791    1.647009
C        2.248468    2.159819    0.889926
C        2.172078    2.406569   -0.454653
H        3.113199    1.671800    1.327756
H        1.541931    2.595170    1.589459
H        2.971844    2.112091   -1.126090
H        1.412334    3.053769   -0.876040

35
Ni-J-c_088, G=-1128.776278 a.u.
C        3.822854    1.559723    0.231410
C        4.698525    0.482674    0.020393
C        4.322873   -0.835726   -0.157616
C        2.441645    1.610267    0.221797
C        3.033839   -1.389306   -0.155009
C        1.430824    0.610065    0.002093
C        1.760316   -0.822180   -0.043892
H        4.303991    2.516666    0.428277
H        5.762228    0.706685    0.022138
H        5.127942   -1.555630   -0.292862
H        2.055299    2.598483    0.434875
H        3.010497   -2.470928   -0.264349
S        0.424135   -1.906188   -0.024804
N        0.142169    0.954933   -0.130556
C       -0.110619    2.384864   -0.291411
H        0.564933    2.827110   -1.035999
H       -1.124409    2.538628   -0.634798
H        0.010458    2.943346    0.648895
Ni      -1.318498   -0.396181    0.010350
C       -2.929187    0.807738    0.043686
C       -3.254521    1.394622   -1.334773
H       -3.741296    0.102965    0.254906
H       -2.487116    2.060513   -1.742374
H       -4.188151    1.980596   -1.296242
H       -3.403708    0.599631   -2.076137
C       -2.958333    1.808232    1.202903
H       -2.208093    2.599293    1.136705
H       -3.939998    2.308972    1.251336
H       -2.809514    1.299873    2.163969
C       -2.506356   -1.924830    0.905214
C       -2.628249   -2.006784   -0.463128
H       -3.236604   -1.401698    1.513497
H       -1.808029   -2.558880    1.441541
H       -3.462111   -1.553146   -0.988075
H       -2.031362   -2.711095   -1.034353

37
Ni-J-c_089, G=-1129.965071 a.u.
C       -1.969338   -0.501479   -0.163798
C       -1.474794    0.810360    0.095081
C       -2.445144    1.847862   -0.011632
C       -3.764168    1.582369   -0.367849
C       -4.210369    0.283636   -0.627873
C       -3.292701   -0.760890   -0.515610
H       -2.154719    2.876079    0.164806
H       -4.458423    2.416017   -0.449764
H       -5.240384    0.089547   -0.910196
H       -3.598099   -1.787982   -0.699120
N       -0.161840    1.009177    0.463684
C        0.089039    2.327284    1.020356
H       -0.625213    2.551909    1.828262
H        1.086128    2.374224    1.450297
H        0.006777    3.146912    0.286160
S       -0.813360   -1.837545    0.034470
C       -0.916361   -2.136031    1.846830
H       -1.906475   -2.525979    2.092839
H       -0.155625   -2.876687    2.109872
H       -0.728126   -1.200996    2.377470
Ni       1.124138   -0.312311   -0.131397
C        2.733684    0.844667   -0.248744
C        3.347137    1.051175    1.136519
H        3.429360    0.208048   -0.806008
H        2.703300    1.598932    1.829947
H        4.283877    1.626919    1.052910
H        3.597686    0.095631    1.613066
C        2.552486    2.113863   -1.075530
H        1.918821    2.861515   -0.597187
H        3.533402    2.586452   -1.250741
H        2.120215    1.890786   -2.058099
C        1.964590   -1.635454   -1.533995
C        2.375475   -2.018075   -0.275321
H        2.599862   -1.046963   -2.187528
H        1.109581   -2.107454   -2.009049
H        3.351106   -1.741758    0.111059
H        1.860523   -2.809680    0.262213

37
Ni-J-c_090, G=-1191.755070 a.u.
C       -1.999800    0.643165    0.213564
C       -1.569045   -0.686175    0.077980
C       -2.469207   -1.577757   -0.523433
C       -3.727647   -1.155375   -0.956536
C       -4.127024    0.168371   -0.793169
C       -3.251975    1.079684   -0.202219
H       -2.204458   -2.617217   -0.662320
H       -4.395048   -1.875450   -1.418957
H       -5.106088    0.498321   -1.124684
H       -3.530680    2.119483   -0.069576
N       -0.246971   -1.103002    0.576388
C        0.098008   -2.470083    0.105543
H        1.096109   -2.716640    0.458350
H       -0.595231   -3.213311    0.515349
H        0.076130   -2.510096   -0.983300
C       -0.263589   -1.155239    2.081407
H        0.729563   -1.440752    2.433270
H       -0.523891   -0.185150    2.500095
H       -0.994559   -1.899698    2.418215
Cl      -0.903464    1.843522    0.913106
Ni       1.131871    0.444993   -0.036555
C        2.827420   -0.474596   -0.411512
C        2.778432   -1.459609   -1.568685
H        3.469704    0.358705   -0.700709
H        2.272896   -2.396726   -1.334229
H        3.812010   -1.719331   -1.844494
H        2.314580   -1.029398   -2.463229
C        3.301966   -1.015933    0.928645
H        2.733132   -1.880067    1.283953
H        4.345182   -1.353470    0.823813
H        3.300708   -0.249916    1.713344
C        2.070979    2.350973   -0.250824
C        1.539873    1.927946   -1.448117
H        3.128313    2.251261   -0.026755
H        1.514310    3.012904    0.406099
H        2.159715    1.479556   -2.218648
H        0.542539    2.236083   -1.755435

37
Ni-J-c_091, G=-831.403597 a.u.
C       -1.866114    0.771892    0.292927
C       -1.595018   -0.582067    0.091684
C       -2.618606   -1.348095   -0.478623
C       -3.839978   -0.756854   -0.817037
C       -4.068334    0.599027   -0.586237
C       -3.061203    1.386407   -0.020630
H       -2.480744   -2.405627   -0.665112
H       -4.617391   -1.370666   -1.260084
H       -5.019962    1.049734   -0.847574
H       -3.191415    2.446358    0.170006
N       -0.288586   -1.104471    0.512402
C       -0.052220   -2.468051   -0.023182
H        0.952590   -2.784898    0.248953
H       -0.762745   -3.184765    0.404879
H       -0.150022   -2.464403   -1.108984
C       -0.236660   -1.176591    2.014462
H        0.745243   -1.546359    2.316782
H       -0.397503   -0.187171    2.443072
H       -1.011366   -1.858426    2.385140
F       -0.840242    1.533958    0.821438
Ni       1.053986    0.476530    0.028056
C        2.724003   -0.350588   -0.532952
C        2.517354   -1.117523   -1.828480
H        3.369574    0.509402   -0.725851
H        1.933709   -2.031832   -1.707333
H        3.501828   -1.419520   -2.218443
H        2.047473   -0.502869   -2.604474
C        3.278823   -1.134273    0.645391
H        2.687489   -2.017359    0.904125
H        4.285036   -1.499406    0.386743
H        3.390131   -0.514293    1.542136
C        1.955166    2.328467    0.403207
C        1.493526    2.294267   -0.893761
H        3.003174    2.172641    0.640903
H        1.339242    2.733323    1.203115
H        2.158192    2.111017   -1.732713
H        0.503692    2.671841   -1.141234

39
Ni-J-c_092, G=-845.469282 a.u.
C       -4.034818    1.251860   -0.155211
C       -2.757400    1.615366    0.181390
C       -1.540438    0.846102    0.230098
C       -4.529946   -0.019670   -0.548208
C       -1.464012   -0.607561    0.118389
C       -3.830970   -1.198763   -0.607015
C       -2.472708   -1.457207   -0.269527
H       -4.768302    2.054607   -0.142098
H       -2.582012    2.662671    0.413990
H       -5.580939   -0.058837   -0.821258
H       -4.389813   -2.076351   -0.921241
O       -0.457635    1.479797    0.405846
N       -0.134117   -1.115817    0.464883
C        0.127957   -2.484932   -0.036039
H       -0.041554   -2.527284   -1.113005
H        1.165672   -2.734831    0.169201
H       -0.501286   -3.229523    0.467689
H       -2.215941   -2.507749   -0.338233
C        0.001615   -1.123349    1.966111
H        1.012793   -1.440341    2.225613
H       -0.173960   -0.122714    2.362118
H       -0.720926   -1.822805    2.404765
Ni       1.251111    0.505759   -0.004523
C        2.921575   -0.390827   -0.486137
C        2.742975   -1.126664   -1.812217
H        3.633390    0.422964   -0.651178
H        2.073017   -1.988167   -1.751077
H        3.715657   -1.510647   -2.156209
H        2.369042   -0.462649   -2.600887
C        3.459660   -1.233393    0.667953
H        2.846229   -2.107954    0.908265
H        4.455614   -1.622909    0.407754
H        3.580877   -0.644601    1.585254
C        2.279068    2.261922    0.522881
C        1.947992    2.325326   -0.811169
H        3.279033    1.992870    0.849073
H        1.616228    2.682592    1.274227
H        2.672378    2.108589   -1.589957
H        1.020288    2.794906   -1.124923

37
Ni-J-c_093, G=-807.006024 a.u.
C       -4.164108    0.721081   -0.259000
C       -3.010054    1.493373   -0.189958
C       -1.741694    0.881238   -0.058755
C       -1.697395   -0.527020   -0.000040
C       -2.858875   -1.297602   -0.057380
C       -4.101792   -0.676695   -0.193596
H       -5.128688    1.212309   -0.365185
H       -3.051006    2.577785   -0.239289
H       -2.809275   -2.381810    0.003832
H       -5.006275   -1.275128   -0.246680
O       -0.624844    1.572340    0.009604
N       -0.347461   -1.105170    0.189637
C       -0.241268   -1.607199    1.590131
H       -0.983563   -2.396260    1.770859
H        0.757442   -2.003920    1.771966
H       -0.436178   -0.780591    2.276517
C       -0.122667   -2.215863   -0.765797
H       -0.840055   -3.030138   -0.604618
H       -0.239224   -1.839435   -1.783806
H        0.882662   -2.613860   -0.638465
Ni       0.974678    0.517905    0.037782
C        2.725354   -0.407026   -0.184263
C        2.884185   -0.742478   -1.673360
H        3.454803    0.379745    0.045169
H        2.207487   -1.536463   -2.007637
H        3.907400   -1.090339   -1.892551
H        2.699213    0.130658   -2.312185
C        3.091779   -1.581680    0.725350
H        2.492082   -2.482003    0.547678
H        4.140084   -1.880602    0.562696
H        2.996528   -1.322643    1.787613
C        1.874729    2.167191    1.002792
C        1.924947    2.383712   -0.352707
H        2.733720    1.795625    1.553519
H        1.034474    2.536835    1.581601
H        2.826958    2.191935   -0.924952
H        1.122563    2.918240   -0.848776

41
Ni-J-c_094, G=-846.657791 a.u.
C        3.084002    0.930785    0.314963
C        1.837222    0.511572   -0.135024
C        1.452885   -0.840020   -0.087669
C        2.353078   -1.766407    0.441938
C        3.606880   -1.353708    0.905009
C        3.973806   -0.013971    0.836121
H        3.364274    1.977190    0.276970
H        2.098615   -2.817016    0.498583
H        4.291242   -2.089820    1.313712
H        4.946598    0.309292    1.192362
C       -0.259420   -2.572988   -0.253553
H       -1.268221   -2.765479   -0.612503
H        0.411356   -3.303365   -0.721067
H       -0.228543   -2.693049    0.829178
C        1.285775    2.658289   -1.118610
H        0.459496    3.046371   -1.714143
H        1.504860    3.339745   -0.290560
H        2.168871    2.542201   -1.752579
N        0.127230   -1.190220   -0.623872
C        0.149574   -1.113749   -2.124660
H        0.872252   -1.834857   -2.524917
H       -0.845527   -1.351851   -2.505919
H        0.427372   -0.110633   -2.444064
O        0.865675    1.370332   -0.630157
Ni      -1.052067    0.445865    0.047491
C       -2.800639   -0.357845    0.418937
C       -2.800572   -1.387872    1.539602
H       -3.383819    0.502710    0.753734
H       -2.351007   -2.342039    1.262855
H       -3.843290   -1.600556    1.820635
H       -2.300119   -1.020438    2.442594
C       -3.355669   -0.823192   -0.920792
H       -2.848811   -1.704670   -1.324701
H       -4.412790   -1.103981   -0.793251
H       -3.332159   -0.031681   -1.679608
C       -1.825344    2.392108    0.344010
C       -1.320235    1.894450    1.523656
H       -2.889257    2.388317    0.130200
H       -1.222564    3.025596   -0.298373
H       -1.966821    1.471266    2.286203
H       -0.298203    2.106704    1.829700

45
Ni-J-c_095, G=-1152.707216 a.u.
C       -1.942098    0.629854    0.099089
C       -1.751931   -0.745833   -0.079504
C       -2.868104   -1.597655   -0.136144
C       -4.157446   -1.090886   -0.008162
C       -4.340657    0.279976    0.187884
C       -3.241765    1.134580    0.241449
H       -2.730014   -2.665390   -0.281261
H       -5.012562   -1.757814   -0.056275
H       -5.341174    0.686858    0.298436
H       -3.409774    2.195390    0.395331
N       -0.776921    1.536002    0.139971
P       -0.040222   -1.373715   -0.185939
C       -0.956232    2.596176   -0.890876
H       -1.850976    3.200691   -0.705148
H       -0.097446    3.267338   -0.888760
H       -1.048577    2.129208   -1.873802
C       -0.678943    2.148717    1.497620
H        0.195095    2.801409    1.543319
H       -1.569356    2.741519    1.741075
H       -0.572728    1.356749    2.242826
C        0.042027   -2.241259   -1.813968
H        1.017298   -2.719291   -1.934672
H       -0.739136   -3.004751   -1.888027
H       -0.094240   -1.517140   -2.622101
C       -0.014676   -2.746257    1.050356
H       -0.788769   -3.484501    0.819176
H        0.954386   -3.250528    1.049624
H       -0.200145   -2.345787    2.050937
Ni       1.208415    0.485691   -0.042459
C        2.889530   -0.476963    0.354590
C        3.270295   -1.762145   -0.365410
H        3.641675    0.271759    0.092367
H        2.631201   -2.613058   -0.110983
H        4.295293   -2.048903   -0.086276
H        3.260319   -1.640237   -1.454507
C        2.816136   -0.587892    1.876143
H        2.133016   -1.372866    2.214296
H        3.811915   -0.830537    2.279147
H        2.514917    0.355203    2.352577
C        2.349062    2.377175   -0.277680
C        2.224745    1.740239   -1.481039
H        3.227010    2.252628    0.348114
H        1.694536    3.196779   -0.002274
H        3.001016    1.087159   -1.866341
H        1.443728    2.015509   -2.184759

39
Ni-J-c_096, G=-1168.417413 a.u.
C       -4.289202    0.910449   -0.186080
C       -3.064466    1.404115    0.202224
C       -1.760715    0.811747    0.234817
C       -4.605858   -0.371856   -0.689005
C       -1.502298   -0.610040    0.119179
C       -3.748939   -1.442026   -0.784451
C       -2.396268   -1.547009   -0.369509
H       -5.112813    1.618578   -0.137656
H       -3.058091    2.452610    0.488627
H       -5.629867   -0.526397   -1.018016
H       -4.166914   -2.361835   -1.185182
N       -0.164494   -1.044787    0.546724
C        0.149909   -2.442618    0.162577
H        0.079515   -2.563064   -0.918721
H        1.165877   -2.659129    0.475400
H       -0.512325   -3.160010    0.663598
H       -2.022197   -2.556610   -0.468799
C       -0.089527   -0.977319    2.054423
H        0.925120   -1.232382    2.362663
H       -0.324622    0.025988    2.404880
H       -0.791457   -1.697209    2.492348
S       -0.463062    1.891568    0.448051
Ni       1.366246    0.456911   -0.048250
C        2.982480   -0.653372   -0.391312
C        2.859504   -1.592117   -1.589250
H        3.737962    0.091050   -0.652892
H        2.210083   -2.453201   -1.420626
H        3.852246   -1.997457   -1.838121
H        2.499687   -1.068665   -2.483218
C        3.442366   -1.298241    0.915832
H        2.800114   -2.109160    1.274582
H        4.439501   -1.743223    0.774387
H        3.539029   -0.563686    1.725108
C        2.610394    2.188863    0.016365
C        2.213351    1.963071   -1.282322
H        3.581194    1.866580    0.379308
H        2.082446    2.897914    0.647961
H        2.856137    1.455840   -1.994193
H        1.350540    2.476495   -1.697257

37
Ni-J-c_097, G=-1129.973697 a.u.
C       -1.961549    0.796196   -0.207557
C       -1.746634   -0.563709    0.060070
C       -2.831743   -1.434099    0.220645
C       -4.140505   -0.968385    0.114003
C       -4.365406    0.383985   -0.160647
C       -3.291129    1.251814   -0.316275
H       -2.665280   -2.485499    0.437136
H       -4.972471   -1.653924    0.246317
H       -5.380807    0.761911   -0.248802
H       -3.460710    2.304290   -0.523261
N       -0.357918   -1.072826    0.170163
C       -0.176934   -2.150999   -0.836554
H        0.836550   -2.540580   -0.783182
H       -0.877028   -2.978729   -0.669158
H       -0.354158   -1.735837   -1.830803
C       -0.145258   -1.601885    1.546493
H        0.881842   -1.948714    1.652643
H       -0.332926   -0.798923    2.262421
H       -0.827339   -2.434773    1.764521
S       -0.610521    1.905960   -0.390575
Ni       1.129679    0.486118    0.010029
C        2.806183   -0.579460   -0.300777
C        2.808038   -0.713443   -1.826537
H        3.594268    0.132877   -0.034756
H        2.079552   -1.441819   -2.197744
H        3.796640   -1.043951   -2.187303
H        2.595895    0.244991   -2.318798
C        3.145485   -1.870489    0.440051
H        2.461765   -2.701602    0.235756
H        4.147771   -2.224398    0.148646
H        3.168449   -1.720060    1.527116
C        2.094665    1.529188    1.507355
C        2.291098    2.217707    0.321200
H        2.859105    0.880015    1.922468
H        1.288516    1.819395    2.175872
H        3.213543    2.117276   -0.242601
H        1.671715    3.072639    0.071940

41
Ni-J-c_098, G=-1169.638306 a.u.
C        1.943590    0.586336   -0.079217
C        1.646901   -0.783618   -0.027823
C        2.709750   -1.694839   -0.104956
C        4.025398   -1.256054   -0.241635
C        4.308637    0.109102   -0.307131
C        3.265702    1.027374   -0.231854
H        2.517988   -2.761455   -0.056946
H        4.827822   -1.984799   -0.302291
H        5.330375    0.455636   -0.425187
H        3.467314    2.092189   -0.300043
N        0.263461   -1.266365    0.129505
C        0.132258   -1.876705    1.482463
H       -0.883872   -2.245509    1.621664
H        0.827194   -2.715211    1.615667
H        0.347257   -1.122984    2.243404
C       -0.037510   -2.282193   -0.920906
H       -1.085963   -2.566964   -0.855875
H        0.156123   -1.848953   -1.903719
H        0.571991   -3.186582   -0.806998
S        0.642755    1.812426   -0.005216
C        0.770163    2.413906    1.730273
H        1.736032    2.904152    1.866638
H       -0.028564    3.146590    1.870852
H        0.659695    1.594406    2.442627
Ni      -1.269924    0.376437   -0.181037
C       -2.989538   -0.398776    0.318175
C       -2.681463    0.111381    1.713792
H       -3.735105    0.213797   -0.188145
H       -2.615832   -0.690872    2.454487
H       -3.393171    0.871750    2.049372
H       -1.681898    0.628939    1.766439
C       -3.335500   -1.861524    0.149269
H       -2.658551   -2.541511    0.673012
H       -4.340062   -2.039708    0.562063
H       -3.378414   -2.151657   -0.906197
C       -1.766418    0.576727   -2.166991
C       -2.181837    1.732567   -1.524755
H       -2.472284   -0.207993   -2.423297
H       -0.811276    0.547618   -2.687759
H       -3.222277    1.886140   -1.256109
H       -1.565748    2.626383   -1.539943

31
Ni-J-c_099, G=-1171.167966 a.u.
C        4.039668    1.282514    0.198900
C        4.708671    0.033712    0.087843
C        4.145272   -1.209826   -0.062921
C        2.698286    1.566107    0.188496
C        2.769080   -1.548132   -0.144870
C        1.542525    0.708733    0.064596
C        1.668650   -0.732503   -0.091965
H        4.692268    2.145139    0.309969
H        5.793819    0.074997    0.127067
H        4.826045   -2.053707   -0.131066
H        2.411734    2.609572    0.291107
H        2.563380   -2.608296   -0.267885
O        0.402587    1.250596    0.095085
Cl       0.105101   -1.551626   -0.242766
Ni      -1.426574    0.396570    0.006126
C       -3.078665   -0.570669    0.197086
C       -2.944813   -1.072738    1.631725
H       -3.915798    0.127733    0.113506
H       -2.104592   -1.764559    1.765396
H       -3.854294   -1.627340    1.911295
H       -2.841878   -0.255212    2.355587
C       -3.197322   -1.651368   -0.869094
H       -2.433045   -2.431608   -0.776524
H       -4.171565   -2.153902   -0.772639
H       -3.150168   -1.242889   -1.884833
C       -2.278299    1.911230   -1.105145
C       -2.324798    2.236554    0.238717
H       -3.152508    1.533573   -1.627287
H       -1.447523    2.240276   -1.724856
H       -3.239627    2.131332    0.814319
H       -1.529112    2.822121    0.691442

31
Ni-J-c_100, G=-810.814670 a.u.
C        3.947932    1.126506    0.410897
C        4.604275   -0.071355    0.023717
C        4.029080   -1.257236   -0.369542
C        2.607187    1.417475    0.493453
C        2.650274   -1.564269   -0.480484
C        1.450610    0.608696    0.217383
C        1.570029   -0.766337   -0.229058
H        4.611474    1.943283    0.685016
H        5.690157   -0.040628    0.042769
H        4.703106   -2.068407   -0.629776
H        2.335757    2.418256    0.819577
H        2.399068   -2.569215   -0.811161
O        0.300770    1.118239    0.367029
F        0.359270   -1.349602   -0.426504
Ni      -1.520962    0.346153    0.144461
C       -3.088928   -0.678545    0.425222
C       -2.442064   -0.961874    1.761113
H       -3.999349   -0.080521    0.485960
H       -1.383917   -0.541429    1.815892
H       -2.283113   -2.029184    1.947563
H       -2.957093   -0.494614    2.603237
C       -3.182212   -1.825653   -0.560667
H       -2.217024   -2.324453   -0.712761
H       -3.880201   -2.588089   -0.183621
H       -3.560898   -1.497771   -1.533388
C       -1.990432    1.288292   -1.623348
C       -2.417270    2.069469   -0.566957
H       -2.690030    0.677456   -2.186416
H       -1.017316    1.457121   -2.077938
H       -3.461133    2.095749   -0.268825
H       -1.773042    2.839664   -0.149103

35
Ni-J-c_101, G=-826.066624 a.u.
C        3.995651   -1.359074   -0.002990
C        4.643179   -0.101782    0.003230
C        4.044113    1.136144    0.007086
C        2.652005   -1.647329   -0.006023
C        2.667359    1.471550    0.005438
C        1.496583   -0.797995   -0.004182
C        1.552037    0.661938   -0.000015
H        4.654524   -2.224170   -0.005548
H        5.729316   -0.120282    0.005183
H        4.711309    1.994012    0.012022
H        2.372644   -2.697646   -0.010624
H        2.487974    2.539672    0.009411
O        0.282134    1.189098   -0.001070
O        0.358333   -1.355839   -0.007128
C        0.138298    2.627218   -0.004519
H        0.585607    3.053951    0.897496
H        0.594826    3.050248   -0.903632
H       -0.929098    2.822891   -0.010264
Ni      -1.392084   -0.445924   -0.001038
C       -3.035115    0.540274    0.000042
C       -3.015286    1.330827   -1.305950
H       -3.898817   -0.130166    0.001763
H       -2.078141    1.871033   -1.486385
H       -3.814662    2.087822   -1.303000
H       -3.189136    0.680986   -2.170043
C       -3.016820    1.338649    1.301187
H       -2.081677    1.883310    1.477645
H       -3.819269    2.092348    1.294462
H       -3.187477    0.693231    2.169234
C       -2.300248   -2.155204    0.702065
C       -2.305116   -2.161224   -0.682744
H       -3.189225   -1.895796    1.269131
H       -1.493616   -2.634137    1.250592
H       -3.198118   -1.906819   -1.245761
H       -1.502203   -2.644637   -1.232778

33
Ni-J-c_102, G=-1053.516629 a.u.
C        4.214048   -0.929829    0.000009
C        3.042178   -1.627023   -0.000042
C        1.788366   -0.917146   -0.000052
C        1.833415    0.571882   -0.000006
C        3.101777    1.245640    0.000053
C        4.252129    0.515126    0.000059
H        5.157561   -1.468346    0.000014
H        3.010873   -2.711279   -0.000078
H        3.136740    2.330401    0.000096
H        5.216660    1.012462    0.000102
O        0.679516   -1.520708   -0.000097
C        0.339057    3.067179    0.000014
H        0.863705    3.427540   -0.891872
H       -0.674472    3.474046   -0.000021
H        0.863643    3.427526    0.891944
P        0.265048    1.233155   -0.000030
Ni      -1.132584   -0.519696   -0.000027
C       -2.832724    0.436102    0.000017
C       -2.969043    1.239400   -1.288018
H       -3.575488   -0.367271    0.000068
H       -2.299060    2.106014   -1.324480
H       -3.996134    1.626386   -1.372086
H       -2.784721    0.632226   -2.181868
C       -2.969064    1.239567    1.287943
H       -2.299040    2.106153    1.324337
H       -3.996137    1.626621    1.371908
H       -2.784818    0.632490    2.181872
C       -2.016428   -2.399754    0.682580
C       -2.016516   -2.399844   -0.682312
H       -2.910006   -2.163157    1.253306
H       -1.160824   -2.778149    1.236334
H       -2.910172   -2.163322   -1.252946
H       -1.160985   -2.778300   -1.236138

39
Ni-J-c_103, G=-1132.112919 a.u.
C       -4.100453    1.496476    0.176329
C       -2.773227    1.808066    0.062246
C       -1.607082    0.952778   -0.013167
C       -4.732027    0.221652    0.250842
C       -1.651053   -0.504003   -0.007543
C       -4.137924   -1.013629    0.211035
C       -2.752311   -1.320579    0.085624
H       -4.776680    2.347110    0.219349
H       -2.510770    2.862366    0.025847
H       -5.814609    0.239216    0.346962
H       -4.797060   -1.875304    0.277038
O       -0.483287    1.535932   -0.095335
C        0.011144   -2.030826   -1.839826
H       -0.145584   -1.271067   -2.610721
H        0.969950   -2.521062   -2.029495
H       -0.788977   -2.775774   -1.901047
H       -2.552468   -2.390390    0.062825
C        0.094868   -2.644194    1.004229
H        1.071515   -3.132372    0.940445
H       -0.042641   -2.282253    2.026941
H       -0.673919   -3.389616    0.777346
P        0.056748   -1.228341   -0.176118
Ni       1.323752    0.629245   -0.027175
C        3.058825   -0.227967    0.250787
C        3.405783   -1.405435   -0.653409
H        3.763331    0.581100    0.030446
H        2.810747   -2.300451   -0.433894
H        4.458860   -1.691286   -0.511337
H        3.281174   -1.164187   -1.715522
C        3.127514   -0.551418    1.742993
H        2.473273   -1.384101    2.023871
H        4.152513   -0.844125    2.018678
H        2.864288    0.307787    2.372097
C        2.144788    2.633194    0.338871
C        2.162494    2.394789   -1.004042
H        3.031056    2.501652    0.952340
H        1.287404    3.107482    0.807324
H        3.062019    2.065175   -1.515500
H        1.318557    2.675490   -1.628483

29
Ni-J-c_104, G=-1070.469955 a.u.
C       -1.802997    0.739235   -0.049340
C       -1.746052   -0.768829    0.021262
C       -2.968755   -1.507300    0.058879
C       -4.156783   -0.834317    0.035945
C       -4.220959    0.616675   -0.025080
C       -3.100463    1.382945   -0.063082
H       -2.932123   -2.590601    0.107141
H       -5.090076   -1.388446    0.065234
H       -5.200540    1.085138   -0.040509
H       -3.128527    2.466185   -0.110547
O       -0.734014    1.378387   -0.094016
S       -0.235244   -1.473312    0.064474
Ni       1.082447    0.383625   -0.030487
C        2.744737   -0.644420   -0.032600
C        2.785099   -1.368218   -1.372894
H        3.518235    0.128167   -0.004912
H        2.070639   -2.196280   -1.435898
H        3.787562   -1.801973   -1.513886
H        2.612468   -0.696373   -2.222442
C        2.865530   -1.531887    1.197713
H        2.158859   -2.368663    1.195926
H        3.875535   -1.968326    1.226634
H        2.733643   -0.972766    2.130818
C        2.003109    2.150748    0.838105
C        2.049590    2.262007   -0.522899
H        2.863384    1.823739    1.414858
H        1.155178    2.536177    1.399534
H        2.950610    2.029330   -1.083473
H        1.240315    2.739242   -1.070337

31
Ni-J-c_105, G=-1109.411062 a.u.
C       -4.085675    1.147801    0.000288
C       -4.672344   -0.127196    0.000244
C       -4.008780   -1.345611    0.000075
C       -2.749565    1.502780    0.000175
C       -2.632326   -1.611085   -0.000082
C       -1.560542    0.711939   -0.000002
C       -1.525123   -0.756830   -0.000114
H       -4.782746    1.983899    0.000428
H       -5.758956   -0.160538    0.000353
H       -4.641195   -2.231334    0.000063
H       -2.527577    2.567343    0.000232
H       -2.373239   -2.667669   -0.000196
O       -0.448665    1.338224   -0.000067
S        0.059599   -1.467111   -0.000334
Ni       1.293419    0.397982   -0.000162
C        2.989445   -0.593126    0.000108
C        3.149908   -1.419102   -1.275923
H        3.758859    0.190238   -0.000454
H        2.429049   -2.242235   -1.328761
H        4.158585   -1.861759   -1.324771
H        3.018579   -0.808682   -2.178099
C        3.149947   -1.417370    1.277271
H        2.428935   -2.240291    1.331316
H        4.158549   -1.860145    1.326606
H        3.018847   -0.805698    2.178634
C        2.192110    2.178223    0.686554
C        2.192043    2.178033   -0.687442
H        3.072329    1.898212    1.257028
H        1.376656    2.637446    1.237318
H        3.072204    1.897859   -1.257927
H        1.376541    2.637104   -1.238263

35
Ni-J-c_106, G=-1149.052059 a.u.
C       -4.060549    1.319406    0.086308
C       -4.651973    0.068981    0.427637
C       -4.031364   -1.147199    0.557927
C       -2.749471    1.632899   -0.150332
C       -2.653828   -1.455479    0.373914
C       -1.560196    0.807533   -0.124025
C       -1.594017   -0.638770    0.061709
H       -4.756912    2.151645    0.015232
H       -5.725337    0.089015    0.597395
H       -4.659665   -1.993248    0.822780
H       -2.519485    2.669932   -0.381511
H       -2.407663   -2.506989    0.506160
O       -0.449982    1.389759   -0.289085
S        0.025113   -1.438781   -0.098965
C        0.021988   -1.793552   -1.910668
H       -0.144928   -0.879261   -2.482154
H        1.002978   -2.209611   -2.146879
H       -0.752274   -2.532999   -2.123902
Ni       1.341774    0.481867   -0.004878
C        2.982523   -0.432353    0.514782
C        3.327178   -1.629095   -0.363656
H        3.776172    0.314885    0.417686
H        2.622621   -2.461094   -0.241315
H        4.318040   -2.019338   -0.086688
H        3.378806   -1.366149   -1.427217
C        2.776220   -0.774077    1.988755
H        2.018822   -1.552205    2.136684
H        3.716039   -1.156217    2.416404
H        2.491210    0.099838    2.587625
C        2.185540    2.400987    0.329393
C        2.351278    2.055765   -0.988617
H        2.990545    2.295876    1.050344
H        1.313170    2.964814    0.647339
H        3.293599    1.665839   -1.361918
H        1.612671    2.345119   -1.732110

29
Ni-J-c_107, G=-1132.719855 a.u.
C        1.977827   -0.626054    0.000039
C        1.458674    0.686245   -0.000214
C        2.430183    1.717683   -0.000283
C        3.790765    1.435512   -0.000134
C        4.256544    0.114478    0.000103
C        3.333784   -0.930937    0.000192
H        2.066558    2.741045   -0.000469
H        4.502387    2.257383   -0.000201
H        5.320371   -0.101397    0.000221
H        3.657720   -1.967110    0.000380
O        0.172510    0.975612   -0.000414
Cl       0.778544   -1.943991    0.000158
Ni      -1.188634   -0.297326    0.000062
C       -2.495121    1.151301    0.000230
C       -2.302547    1.948121   -1.279744
H       -3.471753    0.653805    0.000313
H       -1.299886    2.379892   -1.323186
H       -3.035612    2.770426   -1.319339
H       -2.455495    1.333289   -2.174799
C       -2.302204    1.947798    1.280366
H       -1.299525    2.379542    1.323677
H       -3.035239    2.770111    1.320352
H       -2.454966    1.332733    2.175295
C       -2.524359   -1.704072    0.691079
C       -2.524180   -1.703687   -0.691899
H       -3.290662   -1.185515    1.259377
H       -1.921806   -2.415188    1.250962
H       -3.290399   -1.184840   -1.260034
H       -1.921461   -2.414420   -1.252088

29
Ni-J-c_108, G=-772.358359 a.u.
C       -1.846718    0.701592    0.000170
C       -1.462813   -0.649208   -0.000145
C       -2.526905   -1.575745   -0.000355
C       -3.852892   -1.142712   -0.000259
C       -4.175717    0.218562    0.000050
C       -3.145416    1.165949    0.000267
H       -2.278005   -2.632846   -0.000599
H       -4.649521   -1.882307   -0.000427
H       -5.211100    0.544134    0.000128
H       -3.340816    2.233985    0.000510
O       -0.188100   -1.015912   -0.000259
F       -0.786391    1.613133    0.000371
Ni       1.060000    0.361608    0.000003
C        2.506064   -0.928845    0.000273
C        2.397253   -1.742371   -1.279538
H        3.422384   -0.326573    0.000497
H        1.444666   -2.276339   -1.321808
H        3.211843   -2.483781   -1.320628
H        2.483404   -1.114758   -2.174599
C        2.396549   -1.742261    1.280096
H        1.443892   -2.276139    1.321937
H        3.211054   -2.483739    1.321660
H        2.482306   -1.114575    2.175143
C        2.169298    1.940345    0.691025
C        2.169032    1.940017   -0.691823
H        3.009536    1.555870    1.261686
H        1.448801    2.537245    1.246211
H        3.009111    1.555337   -1.262577
H        1.448338    2.536626   -1.247067

33
Ni-J-c_109, G=-787.597116 a.u.
C        2.994120   -1.425745   -0.000142
C        1.722901   -0.819793   -0.000181
C        1.686922    0.592892   -0.000013
C        2.834422    1.374969    0.000203
C        4.085266    0.741594    0.000247
C        4.154831   -0.651949    0.000068
H        3.037878   -2.511106   -0.000286
H        2.785081    2.457975    0.000351
H        4.988960    1.343381    0.000423
H        5.124100   -1.144476    0.000096
O        0.595444   -1.501034   -0.000375
O        0.366699    1.101641   -0.000091
C        0.260757    2.527051   -0.000342
H       -0.795585    2.773754   -0.000664
H        0.736955    2.939584    0.895660
H        0.737432    2.939283   -0.896228
Ni      -1.013815   -0.469501   -0.000057
C       -2.696707    0.539573    0.000150
C       -2.826654    1.348175   -1.293611
H       -3.510942   -0.195353    0.000411
H       -2.008854    2.057963   -1.457067
H       -3.760132    1.934560   -1.299020
H       -2.855238    0.688966   -2.170026
C       -2.826220    1.348567    1.293708
H       -2.008526    2.058619    1.456537
H       -3.759842    1.934717    1.299361
H       -2.854231    0.689640    2.170355
C       -1.959066   -2.166991    0.692115
C       -1.959322   -2.167140   -0.691511
H       -2.837532   -1.874861    1.259508
H       -1.159447   -2.661641    1.233483
H       -2.838004   -1.875145   -1.258640
H       -1.159898   -2.661896   -1.233069

37
Ni-J-c_110, G=-1093.650891 a.u.
C        4.200758   -1.022366    0.224264
C        2.989493   -1.695156    0.147219
C        1.769899   -0.976540    0.046724
C        1.848702    0.443930    0.026312
C        3.082364    1.106885    0.100964
C        4.265122    0.381649    0.202595
H        5.121304   -1.596930    0.303344
H        2.945621   -2.780500    0.164626
H        3.118280    2.195172    0.080843
H        5.221963    0.891408    0.264477
O        0.613227   -1.596916   -0.026342
C        0.145703    2.578079    1.099937
H        0.979609    3.273544    0.955547
H       -0.793948    3.130409    1.005299
H        0.207090    2.160079    2.108556
C        0.242425    2.116174   -1.750217
H        1.068111    2.835849   -1.772793
H        0.383609    1.395094   -2.560292
H       -0.701186    2.644694   -1.910858
P        0.219916    1.207515   -0.137717
Ni      -1.074512   -0.628947   -0.041536
C       -2.817369    0.265161    0.169568
C       -3.139852    1.477074   -0.704459
H       -3.538126   -0.519812   -0.097695
H       -2.536006    2.355353   -0.443056
H       -4.193408    1.779360   -0.586444
H       -2.980819    1.270108   -1.770071
C       -2.981245    0.568341    1.663042
H       -2.308530    1.366840    1.998291
H       -4.008205    0.899065    1.892083
H       -2.780268   -0.310484    2.289247
C       -1.958454   -2.606944    0.310351
C       -1.903332   -2.383755   -1.034137
H       -2.871585   -2.447516    0.876197
H       -1.122856   -3.070243    0.824170
H       -2.769295   -2.040436   -1.592775
H       -1.024859   -2.673132   -1.602169

31
Ni-J-c_111, G=-1109.406033 a.u.
C       -4.205535   -0.726752   -0.000305
C       -4.521259    0.627009    0.000890
C       -3.615492    1.694447    0.001648
C       -2.953184   -1.349405   -0.001001
C       -2.230417    1.675114    0.001444
C       -1.649975   -0.828429   -0.000657
C       -1.299316    0.597866    0.000524
H       -5.051787   -1.411180   -0.000789
H       -5.577380    0.884715    0.001247
H       -4.059349    2.688323    0.002515
H       -2.985984   -2.436357   -0.001961
H       -1.731603    2.641100    0.002150
O       -0.059233    0.929764    0.000801
S       -0.318586   -1.927225   -0.001863
Ni       1.392658   -0.310049   -0.000288
C        2.642370    1.212043   -0.001423
C        2.419369    2.015513    1.274817
H        3.659261    0.799081   -0.001784
H        1.393991    2.393604    1.331164
H        3.098086    2.883907    1.311447
H        2.611091    1.417735    2.175108
C        2.417508    2.013056   -1.278911
H        1.392106    2.391229   -1.334426
H        3.096299    2.881278   -1.318255
H        2.607800    1.413509   -2.178334
C        2.860679   -1.609402   -0.686249
C        2.859120   -1.606441    0.693767
H        3.567640   -1.010501   -1.252180
H        2.325856   -2.372821   -1.243601
H        3.564812   -1.005159    1.258749
H        2.322764   -2.367313    1.253146

33
Ni-J-c_112, G=-1110.593798 a.u.
C       -1.793064   -0.597606    0.160857
C       -1.746116    0.807452   -0.039973
C       -2.987551    1.492144    0.010159
C       -4.169671    0.807159    0.260040
C       -4.184816   -0.581109    0.470070
C       -2.983375   -1.283261    0.420856
H       -2.981923    2.567253   -0.145408
H       -5.104028    1.362851    0.298787
H       -5.116273   -1.100067    0.674394
H       -2.962386   -2.358045    0.585707
O       -0.614791    1.433952   -0.258330
S       -0.218663   -1.438302    0.048328
C       -0.217746   -1.928279   -1.729881
H        0.757744   -2.359227   -1.963183
H       -0.999446   -2.676136   -1.880784
H       -0.407438   -1.054539   -2.355566
Ni       1.065062    0.488560   -0.034754
C        2.750247   -0.414343    0.425099
C        3.086821   -1.669446   -0.378593
H        3.542228    0.322487    0.238141
H        2.388749   -2.491954   -0.178315
H        4.090395   -2.041973   -0.117150
H        3.088533   -1.480124   -1.459880
C        2.676342   -0.681868    1.931032
H        1.917286   -1.434413    2.175950
H        3.639949   -1.058985    2.311463
H        2.439664    0.225386    2.502026
C        1.937150    2.407781    0.188014
C        2.013361    2.018934   -1.126542
H        2.786600    2.313684    0.857828
H        1.079788    2.970078    0.542395
H        2.926280    1.607538   -1.547194
H        1.219998    2.282379   -1.819529

33
Ni-J-c_113, G=-1172.354528 a.u.
C        3.622103    1.345688    0.515164
C        2.364195    1.603291   -0.033652
C        1.507396    0.539776   -0.303777
C        1.905429   -0.768675   -0.020090
C        3.154902   -1.035437    0.529933
C        4.014413    0.034355    0.792815
H        4.292527    2.171789    0.728492
H        2.040398    2.616583   -0.250946
H        3.448000   -2.056930    0.746913
H        4.991814   -0.163565    1.220780
O        0.233586    0.778849   -0.842155
C        0.235231    0.903005   -2.299794
H       -0.785144    1.149534   -2.590396
H        0.914270    1.710193   -2.582144
H        0.551652   -0.040247   -2.752037
Cl       0.773923   -2.082617   -0.359245
Ni      -1.275714   -0.316612    0.027506
C       -2.322875    1.183092    0.648004
C       -2.537653    2.168807   -0.482979
H       -3.274787    0.774317    0.995437
H       -1.603406    2.625441   -0.820497
H       -3.185173    2.982966   -0.122296
H       -3.052596    1.719650   -1.339896
C       -1.467228    1.671225    1.804546
H       -0.483608    2.024480    1.477317
H       -1.970666    2.527201    2.281649
H       -1.333776    0.912388    2.583875
C       -2.433090   -1.729027    0.997579
C       -2.864922   -1.573063   -0.305703
H       -2.954220   -1.259969    1.827098
H       -1.726554   -2.512224    1.262882
H       -3.737566   -0.972424   -0.547345
H       -2.503945   -2.228583   -1.096912

33
Ni-J-c_114, G=-811.991743 a.u.
C        3.970433    0.797440    0.478557
C        2.720425    1.390780    0.269820
C        1.645661    0.592400   -0.116677
C        1.856022   -0.773984   -0.278916
C        3.077687   -1.383123   -0.075550
C        4.152847   -0.575103    0.308476
H        4.804943    1.422385    0.779001
H        2.598205    2.458365    0.410460
H        3.180569   -2.453007   -0.222506
H        5.126893   -1.023158    0.472959
O        0.350773    1.059777   -0.359337
F        0.759324   -1.525995   -0.650645
C        0.263621    2.437263   -0.806165
H       -0.736903    2.571956   -1.208000
H        0.423108    3.118730    0.032904
H        1.007367    2.607851   -1.587914
Ni      -1.127495   -0.422529   -0.064865
C       -2.713287    0.556341    0.423100
C       -3.256329    1.126172   -0.877607
H       -3.413210   -0.173245    0.837316
H       -2.551421    1.780837   -1.400352
H       -4.141361    1.742192   -0.654069
H       -3.577385    0.344842   -1.573556
C       -2.300361    1.552403    1.493441
H       -1.617024    2.323403    1.128135
H       -3.200905    2.069789    1.858961
H       -1.844814    1.063178    2.361533
C       -1.675342   -2.143569    0.922747
C       -2.134552   -2.184303   -0.381486
H       -2.334189   -1.903531    1.752162
H       -0.714305   -2.579587    1.186742
H       -3.173916   -1.980228   -0.621387
H       -1.546817   -2.660516   -1.164107

41
Ni-J-c_115, G=-1133.298136 a.u.
C        2.530052   -2.018730   -0.220792
C        1.559018   -1.017662   -0.263007
C        1.873015    0.309646    0.086180
C        3.183249    0.604780    0.487848
C        4.160124   -0.389442    0.536801
C        3.828717   -1.696356    0.180061
H        2.288143   -3.041183   -0.487114
H        3.447651    1.621796    0.762103
H        5.170091   -0.144801    0.849422
H        4.580779   -2.478701    0.215485
C        0.850667    2.461633   -1.602377
H        0.124636    3.273652   -1.717596
H        1.859216    2.886919   -1.613238
H        0.748780    1.779161   -2.451159
C        0.024004   -2.362160   -1.552889
H       -0.986300   -2.233477   -1.939456
H        0.747560   -2.317778   -2.372328
H        0.098226   -3.327199   -1.042288
C        0.911020    2.813705    1.269290
H        1.875958    3.301827    1.100834
H        0.130818    3.581458    1.253592
H        0.914709    2.347528    2.258758
O        0.245212   -1.271286   -0.639823
P        0.534529    1.552067   -0.023479
Ni      -1.421672    0.233292    0.130423
C       -2.709201   -0.950684    0.983493
C       -1.804873   -0.732345    2.160460
H       -3.665694   -0.430999    1.053671
H       -0.885664   -0.100665    1.880176
H       -1.348693   -1.653753    2.534795
H       -2.262466   -0.161692    2.972076
C       -2.841573   -2.355250    0.441730
H       -1.876832   -2.867040    0.380590
H       -3.481477   -2.950314    1.110418
H       -3.316639   -2.375794   -0.544974
C       -2.590238    0.586321   -1.529658
C       -2.830114    1.587006   -0.604349
H       -3.285179   -0.239520   -1.647150
H       -1.880817    0.736546   -2.340113
H       -3.706094    1.561714    0.037454
H       -2.326750    2.546667   -0.671766

35
Ni-J-c_116, G=-1149.028178 a.u.
C       -4.229084   -1.078510   -0.357379
C       -4.762760    0.218795   -0.258065
C       -4.055091    1.376720   -0.005764
C       -2.913942   -1.497702   -0.266423
C       -2.675095    1.541804    0.222010
C       -1.693184   -0.799472   -0.040376
C       -1.630430    0.624699    0.235410
H       -4.948639   -1.871578   -0.545903
H       -5.836757    0.315929   -0.389593
H       -4.632270    2.296859    0.034689
H       -2.766636   -2.566126   -0.398466
H       -2.392644    2.570332    0.414582
O       -0.372482    1.047936    0.524490
C       -0.151325    2.354971    1.083909
H       -0.305842    3.137283    0.333848
H       -0.802945    2.519493    1.947111
H        0.888718    2.355504    1.405566
S       -0.279540   -1.773923   -0.061700
Ni       1.651753   -0.441217   -0.115052
C        3.062325    0.570768   -0.942023
C        3.471128    1.887284   -0.318364
H        3.909498   -0.099183   -1.102981
H        2.612768    2.534629   -0.106513
H        4.126090    2.442712   -1.005890
H        4.038314    1.744059    0.607137
C        2.091675    0.600875   -2.092756
H        1.127180    0.035184   -1.851508
H        1.743282    1.607599   -2.342279
H        2.453387    0.082743   -2.985051
C        2.898727   -1.720243    0.977988
C        2.436122   -0.697369    1.779499
H        3.899112   -1.695922    0.556581
H        2.381966   -2.675651    0.932776
H        3.068235    0.154261    2.013670
H        1.546208   -0.830503    2.388962

33
Ni-J-c_117, G=-1110.574304 a.u.
C       -3.889663    1.108610    0.197788
C       -2.598774    1.499191   -0.163090
C       -1.596290    0.538300   -0.236423
C       -1.809839   -0.815766    0.059948
C       -3.121468   -1.183901    0.414114
C       -4.142976   -0.237651    0.478604
H       -4.682922    1.847268    0.263386
H       -2.364918    2.537891   -0.380819
H       -3.323017   -2.224995    0.648256
H       -5.144366   -0.552375    0.760821
O       -0.290819    0.934169   -0.616534
C       -0.181393    1.131792   -2.047348
H        0.839743    1.458599   -2.244242
H       -0.392810    0.193808   -2.569660
H       -0.887928    1.905822   -2.360696
S       -0.468366   -1.969178    0.025875
Ni       1.207753   -0.377162    0.023470
C        2.289047    1.058443    0.798210
C        1.502619    1.197364    2.098240
H        3.289775    0.658074    0.996590
H        0.481954    1.557892    1.921395
H        1.989432    1.926276    2.767379
H        1.440464    0.250774    2.650075
C        2.389857    2.343390   -0.007463
H        1.402112    2.764002   -0.221378
H        2.953511    3.107244    0.551822
H        2.916964    2.194132   -0.958322
C        2.809998   -1.036331   -1.045003
C        2.688115   -1.780175    0.125648
H        3.544807   -0.242667   -1.137364
H        2.386125   -1.409498   -1.974707
H        3.312137   -1.565334    0.989318
H        2.206886   -2.752483    0.119936

37
Ni-J-c_118, G=-1150.238454 a.u.
C       -3.877836    1.305965   -0.103572
C       -2.630070    1.588734    0.459747
C       -1.602575    0.651272    0.356982
C       -1.828310   -0.572417   -0.298644
C       -3.077817   -0.836184   -0.867841
C       -4.105741    0.102371   -0.769943
H       -4.671464    2.042368   -0.022777
H       -2.469443    2.535416    0.962839
H       -3.238408   -1.778825   -1.382078
H       -5.074753   -0.106971   -1.210827
O       -0.329642    0.867067    0.863504
C       -0.208719    1.754463    1.994109
H        0.793137    1.599776    2.392634
H       -0.325044    2.798730    1.690335
H       -0.958367    1.497887    2.748005
S       -0.514839   -1.787966   -0.417705
C       -0.655272   -2.648904    1.201950
H        0.134011   -3.404607    1.234991
H       -0.538883   -1.943847    2.026808
H       -1.627054   -3.142840    1.257177
Ni       1.349277   -0.234717   -0.213663
C        2.483994    1.178443   -0.862945
C        2.545735    2.429227   -0.017302
H        3.473329    0.776090   -1.083069
H        1.554045    2.841389    0.188879
H        3.111791    3.204184   -0.555946
H        3.067481    2.262410    0.931006
C        1.543440    1.172664   -2.044308
H        1.062453    2.142541   -2.207339
H        2.006557    0.810120   -2.965013
H        0.660891    0.476921   -1.885242
C        2.862419   -1.632808   -0.030470
C        2.663013   -0.964972    1.168895
H        3.684416   -1.372618   -0.690771
H        2.401616   -2.598566   -0.220966
H        3.331757   -0.166604    1.477687
H        2.043157   -1.397078    1.951557

37
Ni-J-c_119, G=-1478.404839 a.u.
C        4.316019    0.748881   -0.013770
C        3.033948    1.286910   -0.105634
C        1.891973    0.469895   -0.024744
C        2.108241   -0.899902    0.148287
C        3.375326   -1.466168    0.243995
C        4.486090   -0.625857    0.162006
H        5.180464    1.401773   -0.079715
H        2.921644    2.358383   -0.243815
H        3.491897   -2.535848    0.379393
H        5.482232   -1.050816    0.235319
P        0.195776    1.178489   -0.145748
C        0.219912    2.052976   -1.771694
H       -0.722629    2.584448   -1.923338
H        1.043522    2.772204   -1.817767
H        0.342726    1.322794   -2.576616
C        0.224302    2.536205    1.104728
H       -0.709508    3.103032    1.070921
H        0.341393    2.112299    2.106045
H        1.053569    3.223884    0.913738
Cl       0.715453   -2.003495    0.253613
Ni      -1.326474   -0.540482   -0.023922
C       -2.930931    0.537531    0.269935
C       -3.124871    1.818122   -0.519562
H       -3.711101   -0.170299   -0.022728
H       -2.427649    2.612029   -0.235182
H       -4.136536    2.207631   -0.329212
H       -3.046921    1.653441   -1.599639
C       -2.911078    0.692207    1.785447
H       -2.181353    1.431710    2.127802
H       -3.901261    1.032016    2.127949
H       -2.713320   -0.254120    2.305164
C       -2.472024   -2.422301   -0.079852
C       -2.304274   -1.936384   -1.347978
H       -3.377275   -2.233936    0.489584
H       -1.808410   -3.181366    0.326400
H       -3.071620   -1.347722   -1.841919
H       -1.483724   -2.278644   -1.974742

39
Ni-J-c_120, G=-1455.069418 a.u.
C        4.368344   -1.230021    0.283078
C        3.064493   -1.665372    0.275854
C        1.826330   -0.952158    0.112630
C        4.883601    0.082131    0.122939
C        1.722266    0.478305   -0.036485
C        4.165141    1.238642   -0.059053
C        2.754257    1.393259   -0.118092
H        5.114471   -2.008037    0.425820
H        2.932347   -2.735556    0.411402
H        5.966271    0.175263    0.149945
H        4.735576    2.157760   -0.165214
C       -0.026658    1.929076   -1.838612
H        0.118511    1.160104   -2.602723
H       -0.995607    2.405010   -2.008854
H        0.760354    2.683867   -1.933886
H        2.452516    2.428804   -0.257078
C       -0.004177    2.565321    1.011910
H       -0.974481    3.066598    0.994539
H        0.175874    2.200069    2.027062
H        0.763652    3.300808    0.754036
S        0.424011   -1.935101    0.104107
P       -0.029295    1.141246   -0.166169
Ni      -1.470832   -0.563907   -0.002000
C       -3.086321    0.535199    0.328626
C       -3.360161    1.799188   -0.475132
H       -3.883162   -0.176514    0.093014
H       -2.655470    2.611836   -0.266521
H       -4.359805    2.189386   -0.230984
H       -3.348771    1.608245   -1.554623
C       -3.044241    0.735025    1.842834
H       -2.314501    1.489330    2.154046
H       -4.027821    1.072169    2.206170
H       -2.815750   -0.194271    2.381380
C       -2.674165   -2.430262   -0.005745
C       -2.599213   -1.939482   -1.278785
H       -3.516092   -2.207323    0.642879
H       -2.002267   -3.211767    0.337561
H       -3.381405   -1.316044   -1.699931
H       -1.842874   -2.300511   -1.971006

37
Ni-J-c_121, G=-1416.624977 a.u.
C        4.329302    0.725702    0.146511
C        3.061316    1.287843    0.017209
C        1.918705    0.474887    0.003864
C        2.035545   -0.926514    0.114875
C        3.324086   -1.481139    0.242111
C        4.450365   -0.664587    0.260086
H        5.211112    1.359734    0.158818
H        2.966163    2.367435   -0.076026
H        3.427453   -2.558680    0.328912
H        5.434730   -1.114801    0.363321
P        0.220559    1.115648   -0.198339
C        0.215888    1.807302   -1.916178
H       -0.743571    2.283776   -2.133555
H        1.021931    2.538003   -2.042971
H        0.368452    0.986697   -2.622924
C        0.196001    2.633112    0.861184
H       -0.755376    3.160403    0.761444
H        0.328605    2.344476    1.907711
H        1.004647    3.315369    0.580140
S        0.606693   -1.967510    0.085907
Ni      -1.238727   -0.574252    0.015726
C       -2.852450    0.559461    0.321658
C       -3.142976    1.758759   -0.578299
H       -3.667996   -0.155975    0.155951
H       -2.421358    2.574765   -0.455645
H       -4.133857    2.187480   -0.354729
H       -3.146098    1.478917   -1.639421
C       -2.843733    0.908113    1.812450
H       -2.078092    1.648639    2.068088
H       -3.813600    1.330258    2.126078
H       -2.663061    0.023976    2.437637
C       -2.437200   -2.407898    0.149517
C       -2.391648   -1.986873   -1.152311
H       -3.256887   -2.134430    0.807220
H       -1.758855   -3.170957    0.516862
H       -3.176408   -1.372841   -1.582629
H       -1.658260   -2.396743   -1.840109

41
Ni-J-c_122, G=-1456.288280 a.u.
C       -4.249617   -1.005440   -0.112862
C       -2.953554   -1.517788   -0.077475
C       -1.841541   -0.660600   -0.060484
C       -2.066168    0.725881   -0.085108
C       -3.365303    1.243982   -0.139283
C       -4.456114    0.375864   -0.143534
H       -5.097268   -1.683681   -0.124554
H       -2.813503   -2.595047   -0.064205
H       -3.520676    2.317671   -0.185716
H       -5.464088    0.777237   -0.182200
P       -0.118841   -1.312344   -0.033246
C       -0.062370   -2.418787   -1.510679
H        0.902650   -2.928283   -1.559269
H       -0.858066   -3.169240   -1.469506
H       -0.187775   -1.820563   -2.417631
C       -0.131055   -2.478293    1.400132
H        0.819084   -3.014040    1.464976
H       -0.282585   -1.922124    2.329599
H       -0.936397   -3.211666    1.294460
S       -0.677306    1.869897   -0.104252
C       -0.684866    2.493604    1.627568
H       -0.564386    1.673962    2.338252
H        0.148338    3.194702    1.718750
H       -1.621424    3.022806    1.813673
Ni       1.296518    0.463995   -0.158429
C        2.938291   -0.531584    0.276443
C        3.214878   -1.932628   -0.240693
H        3.706357    0.132568   -0.129843
H        2.534992   -2.688071    0.165546
H        4.230670   -2.238408    0.052140
H        3.172002   -1.981893   -1.334401
C        2.907217   -0.396299    1.797037
H        2.218183   -1.101320    2.272257
H        3.909345   -0.594689    2.208539
H        2.640891    0.618455    2.126195
C        2.446342    2.284910   -0.687124
C        2.264855    1.503702   -1.795526
H        3.356762    2.236339   -0.096998
H        1.794758    3.131818   -0.490859
H        3.025431    0.810325   -2.139794
H        1.437755    1.688957   -2.477139

31
Ni-J-c_123, G=-1494.126834 a.u.
C        4.274982    1.036310    0.317115
C        4.842413   -0.232250    0.053028
C        4.166062   -1.392285   -0.246334
C        2.953139    1.421799    0.352897
C        2.769513   -1.584497   -0.359505
C        1.725080    0.704131    0.143470
C        1.723564   -0.696875   -0.197153
H        4.987199    1.830350    0.527434
H        5.926962   -0.289935    0.089466
H        4.764790   -2.281161   -0.424745
H        2.788894    2.469753    0.587733
H        2.474975   -2.597799   -0.617241
S        0.311286    1.649159    0.320571
Cl       0.147163   -1.452019   -0.470914
Ni      -1.664943    0.371051    0.069763
C       -3.162728   -0.714887    0.600075
C       -2.474687   -0.715884    1.943572
H       -4.074953   -0.117297    0.574072
H       -2.186933   -1.718482    2.275922
H       -3.043335   -0.197285    2.719690
H       -1.485209   -0.155890    1.916702
C       -3.316201   -2.034186   -0.126808
H       -2.398913   -2.633205   -0.116636
H       -4.095346   -2.636856    0.363829
H       -3.631428   -1.897342   -1.166117
C       -2.411255    0.986841   -1.753080
C       -2.798258    1.898369   -0.788192
H       -3.103462    0.234219   -2.118742
H       -1.518703    1.156352   -2.350014
H       -3.799557    1.883817   -0.368386
H       -2.218651    2.799573   -0.604451

35
Ni-J-c_124, G=-1472.009323 a.u.
C        4.310314    1.038877   -0.249495
C        4.766048   -0.292706   -0.432005
C        4.012482   -1.440993   -0.400089
C        3.033582    1.513247   -0.059953
C        2.617764   -1.563273   -0.166057
C        1.766225    0.835946    0.010056
C        1.645595   -0.602377    0.035683
H        5.084450    1.801779   -0.280565
H        5.832456   -0.410013   -0.606515
H        4.537855   -2.379582   -0.554503
H        2.948554    2.592691    0.032140
H        2.258960   -2.589858   -0.149500
S        0.393895    1.848637    0.074815
S       -0.011306   -1.298811    0.319590
C       -0.022493   -1.336558    2.163299
H        0.139549   -0.336379    2.567775
H       -1.007923   -1.704984    2.455133
H        0.746205   -2.030194    2.509489
Ni      -1.491207    0.423382   -0.074277
C       -2.918154   -0.814784   -0.639313
C       -3.188327   -2.015690    0.255361
H       -3.816785   -0.192598   -0.677537
H       -2.346698   -2.717573    0.294503
H       -4.047385   -2.583484   -0.132990
H       -3.443797   -1.719908    1.280006
C       -2.468663   -1.154849   -2.056886
H       -1.626381   -1.855468   -2.074591
H       -3.296347   -1.631902   -2.604718
H       -2.189199   -0.264085   -2.635937
C       -2.758443    2.132713   -0.291924
C       -2.889545    1.621047    0.977140
H       -3.465591    1.886624   -1.078651
H       -2.095748    2.969030   -0.495209
H       -3.710669    0.963687    1.244632
H       -2.307437    2.026714    1.801401

29
Ni-J-c_125, G=-1455.694146 a.u.
C       -3.430976    1.072241    0.000860
C       -2.121494    0.598813    0.000289
C       -1.779545   -0.758934   -0.000474
C       -2.866729   -1.660888   -0.000619
C       -4.184073   -1.216802   -0.000070
C       -4.476363    0.151567    0.000669
H       -3.623300    2.140287    0.001444
H       -2.648894   -2.724677   -0.001187
H       -4.991412   -1.944077   -0.000212
H       -5.504314    0.500914    0.001104
S       -0.133632   -1.399069   -0.001396
Cl      -0.807921    1.796934    0.000595
Ni       1.257087    0.348105   -0.000224
C        2.806015   -0.869764    0.000894
C        2.858339   -1.693646   -1.279368
H        3.640546   -0.159654    0.000399
H        2.047793   -2.425784   -1.333751
H        3.812593   -2.243944   -1.324419
H        2.800997   -1.063845   -2.174707
C        2.857390   -1.690946    1.282949
H        2.046733   -2.422892    1.338203
H        3.811601   -2.241166    1.329903
H        2.799399   -1.059267    2.176930
C        2.391375    1.985479    0.687444
C        2.391008    1.984278   -0.690644
H        3.213251    1.564252    1.257943
H        1.693850    2.600969    1.249599
H        3.212631    1.562071   -1.260786
H        1.693158    2.598719   -1.253548

33
Ni-J-c_126, G=-1433.571445 a.u.
C       -2.055414    0.437047   -0.159599
C       -1.719409   -0.915304    0.045207
C       -2.773653   -1.850914    0.026785
C       -4.087409   -1.449265   -0.194437
C       -4.399577   -0.101791   -0.408653
C       -3.374977    0.841690   -0.392204
H       -2.542547   -2.900667    0.181878
H       -4.876921   -2.196452   -0.208618
H       -5.424280    0.206867   -0.592922
H       -3.590121    1.893014   -0.563856
S       -0.750837    1.661539   -0.109423
S       -0.064618   -1.475674    0.324131
C       -0.799098    2.118548    1.672700
H       -0.656909    1.225530    2.284365
H        0.008654    2.830875    1.859206
H       -1.758663    2.589475    1.896648
Ni       1.256468    0.271644   -0.133636
C        2.844480   -0.907841    0.043765
C        2.875269   -2.026302   -0.992194
H        3.669116   -0.216372   -0.167827
H        2.077292   -2.757125   -0.832487
H        3.837563   -2.562203   -0.940230
H        2.770256   -1.641164   -2.013769
C        2.986522   -1.396848    1.482880
H        2.198468   -2.103777    1.759954
H        3.953939   -1.910158    1.612211
H        2.959850   -0.568821    2.202127
C        2.460777    2.028217   -0.155610
C        2.290273    1.554796   -1.437373
H        3.347762    1.797064    0.425748
H        1.846861    2.841617    0.221806
H        3.037838    0.933728   -1.919765
H        1.521306    1.966483   -2.085602

33
Ni-J-c_127, G=-1495.343617 a.u.
C        3.330130    1.215709    0.275206
C        2.073477    0.714848   -0.044251
C        1.788054   -0.655156    0.010997
C        2.800964   -1.534169    0.415234
C        4.067307   -1.046622    0.741091
C        4.329739    0.321652    0.668677
H        3.524148    2.281461    0.221732
H        2.589470   -2.597345    0.474387
H        4.844240   -1.736663    1.053725
H        5.313001    0.704728    0.922845
S        0.178355   -1.335572   -0.401625
C        0.249571   -1.365572   -2.243038
H        1.047265   -2.047145   -2.544655
H       -0.711893   -1.750177   -2.590303
H        0.424588   -0.366441   -2.644384
Cl       0.810496    1.857483   -0.530896
Ni      -1.325304    0.399527    0.042946
C       -2.760080   -0.798888    0.609538
C       -2.320564   -1.369963    1.948382
H       -3.610190   -0.124863    0.743042
H       -1.494045   -2.080786    1.853648
H       -3.166551   -1.914404    2.396596
H       -2.033931   -0.591833    2.665408
C       -3.078811   -1.817258   -0.471644
H       -2.291441   -2.568316   -0.595474
H       -3.991790   -2.362615   -0.186556
H       -3.283895   -1.350187   -1.441876
C       -2.623670    1.968970   -0.508980
C       -2.293727    2.125383    0.815092
H       -3.560622    1.511171   -0.813137
H       -2.071547    2.485691   -1.291704
H       -2.956080    1.794037    1.609331
H       -1.468651    2.765278    1.118307

35
Ni-J-c_128, G=-764.265252 a.u.
C       -2.634796    1.994666   -0.085926
C       -0.201406    2.460476    0.007956
C       -3.339137    0.844020   -0.064421
C       -1.141581    0.232348    0.015876
H       -4.403688    0.668580   -0.085437
N       -2.422756   -0.209426    0.001453
N       -1.299697    1.608078   -0.034419
C       -2.928271   -1.587831    0.027369
H       -3.782121   -1.628451    0.707412
H       -3.249950   -1.883247   -0.975003
H       -2.161259   -2.265662    0.379716
H       -0.428039    3.527815   -0.009568
H       -2.947742    3.026663   -0.126335
N        0.963820    1.958965    0.073592
C        2.096043    2.880712    0.160512
H        2.574056    2.776388    1.139723
H        2.834360    2.634390   -0.607274
H        1.791289    3.925482    0.030926
Ni       0.848948   -0.207128    0.016875
C        0.738179   -2.159768    0.043001
C        0.056630   -2.718453   -1.204659
H        1.780529   -2.488761   -0.005774
H       -0.944570   -2.328670   -1.392414
H       -0.023894   -3.814316   -1.130739
H        0.650522   -2.503863   -2.100482
C        0.214892   -2.593763    1.413160
H       -0.750948   -2.165242    1.692390
H        0.114706   -3.690008    1.449340
H        0.918761   -2.314253    2.205802
C        2.967796   -0.323050    0.443354
C        2.782633   -0.337652   -0.911987
H        3.119752   -1.238253    1.006333
H        3.175314    0.597775    0.978126
H        2.782503   -1.264007   -1.477014
H        2.824427    0.573696   -1.502031

31
Ni-J-c_129, G=-744.865827 a.u.
C        3.161414   -1.039424   -0.002906
C        1.060518   -2.381798    0.013430
C        3.365246    0.291608   -0.001905
C        1.094895    0.029670    0.010588
H        4.280275    0.864325   -0.005625
N        2.108158    0.916573    0.009102
N        1.772838   -1.195946    0.005554
C        2.032491    2.382639   -0.006223
H        2.727950    2.776380    0.738512
H        2.310874    2.752866   -0.996699
H        1.027152    2.704272    0.236225
O       -0.159239   -2.366041    0.019352
H        1.653260   -3.303865    0.013588
H        3.847868   -1.872427   -0.005185
Ni      -0.903790   -0.329702    0.000935
C       -1.670913    1.455728   -0.008490
C       -1.289186    2.191973   -1.287889
H       -2.747122    1.264327   -0.052421
H       -0.216677    2.354026   -1.412804
H       -1.772968    3.181084   -1.302369
H       -1.640686    1.653384   -2.175146
C       -1.384464    2.141623    1.323698
H       -0.322418    2.257331    1.554943
H       -1.832169    3.147596    1.327107
H       -1.832632    1.590960    2.158331
C       -2.763788   -1.216121    0.646045
C       -2.734022   -1.219764   -0.720695
H       -3.313552   -0.463535    1.203188
H       -2.392627   -2.065501    1.213847
H       -3.258550   -0.470456   -1.305923
H       -2.338065   -2.071975   -1.267074

31
Ni-J-c_130, G=-1067.813884 a.u.
C        3.221067   -0.894000    0.061489
C        1.260029   -2.353727    0.008679
C        3.377936    0.439511    0.029582
C        1.112008    0.095315   -0.017867
H        4.270161    1.046919    0.035370
N        2.099542    1.016582   -0.021793
N        1.838499   -1.109874    0.028038
C        2.018871    2.483453   -0.065363
H        2.352772    2.890747    0.892855
H        2.678521    2.840192   -0.860290
H        1.008256    2.806643   -0.267081
H        1.971803   -3.177163    0.048353
H        3.935064   -1.702291    0.098363
S       -0.349957   -2.594078   -0.075279
Ni      -0.922259   -0.162441   -0.013648
C       -1.504603    1.708553    0.025649
C       -1.194131    2.349497   -1.329319
H       -2.593483    1.639585    0.089329
H       -0.171714    2.208764   -1.688966
H       -1.385744    3.433448   -1.289632
H       -1.849900    1.940908   -2.106059
C       -1.048037    2.396351    1.311932
H        0.019289    2.322786    1.526697
H       -1.305177    3.466826    1.278039
H       -1.569800    1.972441    2.177120
C       -2.873512   -0.766384    0.772187
C       -2.949738   -0.758968   -0.592221
H       -3.221493    0.071834    1.367351
H       -2.648694   -1.676252    1.322799
H       -3.360972    0.086321   -1.134822
H       -2.791965   -1.662666   -1.175039

34
Ni-J-c_131, G=-747.060289 a.u.
C       -1.884878    0.951100   -0.035632
C       -3.234015    1.292430   -0.123617
C       -4.186471    0.270942   -0.113294
C       -3.747748   -1.045474   -0.009019
C       -2.373768   -1.296557    0.070494
N       -1.452274   -0.327698    0.053502
H       -5.244748    0.502121   -0.180351
H       -3.528700    2.334676   -0.194929
H       -4.446952   -1.874450    0.012246
H       -2.013306   -2.316747    0.154900
C       -0.834813    1.964747    0.004517
H       -1.141504    3.013283   -0.011033
N        0.405683    1.640292    0.090950
C        1.347702    2.756487    0.229849
H        1.748922    2.755498    1.247049
H        2.177639    2.639296   -0.465905
H        0.856494    3.717368    0.043995
Ni       0.702259   -0.394372    0.042343
C        2.663641   -0.404363   -0.128227
C        3.379362    0.257829    1.043862
H        2.927342   -1.464672   -0.104140
H        3.305207    1.345635    1.053671
H        4.451971    0.017740    0.988435
H        3.021979   -0.117640    2.010101
C        3.003415    0.128779   -1.517076
H        2.715325    1.171897   -1.675871
H        4.091434    0.073255   -1.676306
H        2.535543   -0.466908   -2.309619
C        0.680567   -2.437368   -0.537650
C        0.747248   -2.348615    0.831864
H        1.565706   -2.622764   -1.136881
H       -0.263740   -2.550827   -1.061169
H        1.688136   -2.460704    1.361369
H       -0.145309   -2.381428    1.451233

32
Ni-J-c_132, G=-708.562006 a.u.
C       -2.026394    0.667565   -0.012880
C       -3.368686    0.256493   -0.031221
C       -3.344073   -1.143810   -0.022619
C       -1.991620   -1.517841   -0.000005
N       -1.181805   -0.432541    0.006000
H       -4.237038    0.903694   -0.047533
H       -4.191010   -1.817687   -0.030307
H       -1.594397   -2.522086    0.013904
C       -1.421454    1.944051   -0.002837
H       -2.047438    2.842603   -0.008256
N       -0.122526    2.034051    0.017364
C        0.474016    3.357399    0.057454
H       -0.281243    4.150247   -0.033482
H        1.013505    3.517319    1.000906
H        1.196699    3.488230   -0.757967
Ni       0.701515    0.082789    0.005527
C        1.388168   -1.762771    0.025099
C        1.019062   -2.516824   -1.251776
H        2.479831   -1.651678    0.026717
H       -0.058287   -2.630671   -1.390540
H        1.459982   -3.527512   -1.241387
H        1.406556   -2.005898   -2.142323
C        1.010031   -2.466582    1.328139
H       -0.068070   -2.584411    1.458308
H        1.460072   -3.472686    1.364772
H        1.382804   -1.915536    2.200958
C        2.570748    0.811372    0.609592
C        2.517861    0.764791   -0.765102
H        3.056278    0.028747    1.183758
H        2.342473    1.723239    1.151173
H        2.960892   -0.054786   -1.321626
H        2.240346    1.637148   -1.348449

30
Ni-J-c_133, G=-727.653360 a.u.
C        1.859220   -0.912751    0.000071
C        3.248975   -0.845574   -0.000097
C        3.863535    0.410613   -0.000299
C        3.048807    1.535327   -0.000311
C        1.654662    1.379136   -0.000134
N        1.050945    0.186803    0.000039
H        4.944953    0.500743   -0.000436
H        3.833845   -1.760374   -0.000065
H        3.468058    2.535864   -0.000451
H        1.014102    2.249746   -0.000135
C        1.152912   -2.199240    0.000315
H        1.737880   -3.129950    0.000368
O       -0.075404   -2.235352    0.000462
Ni      -0.961254   -0.326921    0.000161
C       -1.810521    1.425286    0.000216
C       -1.475337    2.148376   -1.300349
H       -2.883006    1.213150    0.000308
H       -0.412122    2.367047   -1.435866
H       -2.002257    3.114479   -1.326420
H       -1.808463    1.580533   -2.176314
C       -1.475028    2.148017    1.300911
H       -0.411849    2.367141    1.435970
H       -2.002374    3.113870    1.327599
H       -1.807482    1.579716    2.176839
C       -2.723472   -1.268582    0.686111
C       -2.722896   -1.268244   -0.687560
H       -3.303594   -0.549393    1.256319
H       -2.314818   -2.109796    1.240550
H       -3.302527   -0.548776   -1.257918
H       -2.313778   -2.109198   -1.242058

32
Ni-J-c_134, G=-728.801905 a.u.
C        1.129266    1.860315   -0.036446
H        1.465996    2.899212   -0.038346
N       -0.133555    1.580404   -0.119373
C       -1.024775    2.735051   -0.285661
H       -1.456760    2.716408   -1.290218
H       -1.837434    2.694036    0.440333
H       -0.483436    3.677878   -0.154469
C        2.160866    0.876400    0.036953
C        3.526780    0.938602    0.151933
O        1.764661   -0.440660   -0.045396
C        3.999797   -0.406235    0.143312
H        4.120599    1.838854    0.233037
C        2.900925   -1.202989    0.021513
H        5.025563   -0.738645    0.214706
H        2.761581   -2.271653   -0.038370
Ni      -0.600103   -0.392425   -0.060829
C       -2.537985   -0.357255    0.194846
C       -3.260131    0.335526   -0.947690
H       -2.798471   -1.417942    0.176824
H       -3.149207    1.420153   -0.945796
H       -4.336999    0.126464   -0.854119
H       -2.950037   -0.045897   -1.927015
C       -2.766537    0.193202    1.593549
H       -2.466978    1.238442    1.708078
H       -3.842270    0.142907    1.824514
H       -2.249697   -0.396034    2.359113
C       -0.504167   -2.439247    0.431856
C       -0.619950   -2.288265   -0.930681
H       -1.357765   -2.694691    1.051855
H        0.465234   -2.537533    0.912775
H       -1.571421   -2.416018   -1.438498
H        0.257454   -2.256222   -1.573316

34
Ni-J-c_135, G=-1033.654193 a.u.
C       -2.010294    0.977527    0.000261
C       -3.383505    1.252220    0.000497
C       -4.298788    0.200837    0.000366
C       -3.811664   -1.101746   -0.000029
C       -2.427949   -1.297075   -0.000223
N       -1.531970   -0.302672   -0.000042
H       -5.366045    0.398957    0.000541
H       -3.720824    2.283455    0.000755
H       -4.475468   -1.959320   -0.000193
H       -2.037317   -2.308423   -0.000564
C       -1.033197    2.055432    0.000227
H       -1.400755    3.078335    0.000420
C        1.615959    3.181191   -0.000604
H        2.258746    3.204307    0.884615
H        2.254642    3.206555   -0.888742
H        0.969020    4.062467    0.002021
P        0.589780    1.652249   -0.000255
Ni       0.680839   -0.601465   -0.000101
C        2.652168   -0.692446    0.000241
C        3.211773   -0.098811    1.288341
H        2.857670   -1.766518   -0.000456
H        3.133347    0.992743    1.325647
H        4.281256   -0.345769    1.370814
H        2.721784   -0.501553    2.182408
C        3.213131   -0.096991   -1.286422
H        3.135134    0.994649   -1.322079
H        4.282603   -0.344182   -1.368302
H        2.723815   -0.498193   -2.181545
C        0.553339   -2.638916   -0.685398
C        0.553515   -2.639518    0.683627
H        1.461310   -2.821847   -1.251577
H       -0.367074   -2.642905   -1.262387
H        1.461601   -2.822932    1.249459
H       -0.366764   -2.644063    1.260818

30
Ni-J-c_136, G=-1050.607419 a.u.
C        1.955511   -0.789274    0.000038
C        3.343260   -0.606274    0.000055
C        3.874432    0.684156   -0.000034
C        2.982846    1.746403   -0.000138
C        1.604526    1.485026   -0.000137
N        1.071596    0.258796   -0.000047
H        4.947576    0.845296   -0.000024
H        3.992079   -1.476081    0.000132
H        3.323725    2.776210   -0.000216
H        0.914092    2.312759   -0.000209
C        1.434821   -2.141642    0.000082
H        2.170786   -2.945592    0.000164
S       -0.157323   -2.506266   -0.000011
Ni      -0.981532   -0.190480   -0.000001
C       -1.723521    1.641091    0.000120
C       -1.383729    2.349808   -1.309227
H       -2.804175    1.482276    0.000222
H       -0.318069    2.508545   -1.493197
H       -1.856240    3.344204   -1.316038
H       -1.781736    1.803113   -2.171546
C       -1.383474    2.349697    1.309461
H       -0.317786    2.508555    1.493164
H       -1.856112    3.344032    1.316505
H       -1.781190    1.802857    2.171823
C       -2.871692   -0.925777    0.686428
C       -2.871657   -0.925634   -0.686621
H       -3.335220   -0.126282    1.255567
H       -2.615848   -1.818749    1.251158
H       -3.335157   -0.126024   -1.255621
H       -2.615774   -1.818490   -1.251518

28
Ni-J-c_137, G=-689.171667 a.u.
C        2.053355   -0.699030   -0.000001
C        3.364881   -0.175926   -0.000042
C        3.226135    1.209343   -0.000155
C        1.838223    1.475406   -0.000172
N        1.121726    0.339769   -0.000085
H        4.283036   -0.749954    0.000002
H        4.014404    1.950965   -0.000218
H        1.360640    2.445628   -0.000251
C        1.529812   -2.000375    0.000138
H        2.200376   -2.871067    0.000217
O        0.281718   -2.195965    0.000178
Ni      -0.694564   -0.365456    0.000039
C       -1.632020    1.347816    0.000142
C       -1.344887    2.119384   -1.286312
H       -2.696378    1.080952    0.000269
H       -0.291221    2.390532   -1.394607
H       -1.929188    3.053871   -1.311893
H       -1.624812    1.539418   -2.174478
C       -1.344578    2.119352    1.286549
H       -0.290909    2.390596    1.394550
H       -1.928962    3.053783    1.312331
H       -1.624196    1.539331    2.174776
C       -2.373000   -1.407727    0.687057
C       -2.372856   -1.407609   -0.687488
H       -2.996207   -0.724611    1.256326
H       -1.904668   -2.218484    1.237587
H       -2.995934   -0.724399   -1.256784
H       -1.904409   -2.218277   -1.238054

28
Ni-J-c_138, G=-1012.135039 a.u.
C       -2.175324   -0.344255   -0.000063
C       -3.382424    0.412761   -0.000191
C       -3.010726    1.743726   -0.000211
C       -1.591371    1.756916   -0.000095
N       -1.073235    0.522423   -0.000014
H       -4.382825   -0.001244   -0.000254
H       -3.651750    2.615463   -0.000290
H       -0.962595    2.634125   -0.000061
C       -1.998822   -1.716556    0.000055
H       -2.882187   -2.354069    0.000027
S       -0.472138   -2.430895    0.000246
Ni       0.726414   -0.288140    0.000090
C        1.733073    1.418337    0.000168
C        1.508333    2.199586    1.294258
H        2.782672    1.101947    0.000200
H        0.472265    2.511067    1.447767
H        2.127417    3.111962    1.303820
H        1.796962    1.605712    2.170417
C        1.508492    2.199840   -1.293794
H        0.472437    2.511320   -1.447390
H        2.127547    3.112239   -1.303084
H        1.797260    1.606156   -2.170034
C        2.444554   -1.307962   -0.687876
C        2.444827   -1.308408    0.686865
H        3.028371   -0.589150   -1.254349
H        2.044277   -2.146729   -1.249320
H        3.028898   -0.589916    1.253485
H        2.044823   -2.147494    1.248023

28
Ni-J-c_139, G=-709.401492 a.u.
C        2.353100   -0.518794   -0.157988
C        3.725206   -0.366405   -0.066594
C        3.957326    0.942748    0.416500
C        2.717878    1.505921    0.588926
O        1.734423    0.643838    0.248252
H        4.465974   -1.113668   -0.318771
H        4.909581    1.413610    0.614078
H        2.395877    2.476958    0.936267
C        1.554856   -1.620645   -0.574016
H        2.106631   -2.518581   -0.884299
O        0.309573   -1.648460   -0.609470
Ni      -1.141854   -0.327623   -0.226037
C       -2.350905    1.127048   -0.388233
C       -1.499346    1.401768   -1.600685
H       -3.353823    0.764688   -0.623313
H       -0.632396    0.656663   -1.694303
H       -0.978229    2.362775   -1.560420
H       -2.028912    1.281987   -2.548768
C       -2.322279    2.132040    0.742870
H       -1.300864    2.372747    1.061244
H       -2.791410    3.073069    0.419951
H       -2.885002    1.780311    1.612867
C       -1.659640   -1.135030    1.618884
C       -2.456307   -1.700843    0.649103
H       -2.029830   -0.338284    2.257019
H       -0.736083   -1.617253    1.929578
H       -3.478146   -1.368350    0.492421
H       -2.162753   -2.623097    0.152640

28
Ni-J-c_140, G=-1032.364536 a.u.
C       -2.787889    1.302693   -0.001472
C       -3.985772    0.636573   -0.001412
C       -3.669746   -0.741511   -0.000392
C       -2.286410   -0.843734    0.000124
O       -1.745375    0.432417   -0.000545
H       -2.532988    2.352441   -0.002094
H       -4.967989    1.087360   -0.002030
H       -4.361859   -1.573021   -0.000061
C       -1.409891   -1.939973    0.001101
H       -1.879263   -2.923166    0.001605
S        0.254083   -1.885864    0.001621
Ni       0.733111    0.361577    0.000290
C        2.666939    0.074516   -0.001442
C        3.046747   -0.629185   -1.292166
H        3.048674    1.099158   -0.001049
H        2.722930   -1.674054   -1.321864
H        4.144673   -0.628553   -1.379928
H        2.658254   -0.118063   -2.180051
C        3.050186   -0.631308    1.287084
H        2.726640   -1.676283    1.315899
H        4.148334   -0.630658    1.371973
H        2.663910   -0.121739    2.176816
C        0.829057    2.349488    0.689567
C        0.828388    2.351258   -0.684315
H        1.747820    2.451158    1.259761
H       -0.091816    2.457566    1.258946
H        1.746599    2.454449   -1.255121
H       -0.093011    2.460828   -1.252551

39
Ni-J-c_141, G=-879.356726 a.u.
C        2.559618    1.234060   -0.010718
C        1.681737   -1.082271   -0.000049
C        3.009658   -1.524505   -0.016382
C        4.082435   -0.603070   -0.031858
C        3.895968    0.762422   -0.029516
C        1.925226    2.456606   -0.001100
C        0.261882    0.885282    0.012509
H        3.214219   -2.586749   -0.017003
H        5.095428   -0.998156   -0.045019
H        4.720479    1.465181   -0.039407
H        2.327019    3.457240   -0.001301
N        0.560317    2.220054    0.010871
N        1.509714    0.308330   -0.001613
C       -0.347689    3.360479    0.093828
H       -0.412182    3.719937    1.125876
H        0.045393    4.162611   -0.536826
H       -1.336693    3.090857   -0.254121
N        0.530777   -1.753491    0.021000
C        0.686458   -3.197914    0.037772
H       -0.285052   -3.694038    0.077288
H        1.206234   -3.571546   -0.859677
H        1.261553   -3.542476    0.912505
Ni      -1.121711   -0.558424    0.007664
C       -2.717614    0.605554   -0.042245
C       -2.823947    1.357286   -1.375861
H       -3.570214   -0.085241   -0.039366
H       -1.926966    1.917034   -1.654078
H       -3.672470    2.063239   -1.373132
H       -3.000310    0.650621   -2.196834
C       -2.881108    1.435009    1.236831
H       -2.010229    2.037935    1.499753
H       -3.747075    2.115711    1.163835
H       -3.065342    0.775489    2.094503
C       -2.341678   -2.144789    0.716076
C       -2.331899   -2.175947   -0.657121
H       -3.153673   -1.679141    1.264572
H       -1.661374   -2.751515    1.303758
H       -3.135628   -1.735224   -1.237341
H       -1.645153   -2.809363   -1.207371

43
Ni-J-c_142, G=-919.025398 a.u.
C        2.419167    1.474469   -0.142419
C        1.790785   -0.876811   -0.018124
C        3.079779   -1.220210   -0.290579
C        4.075413   -0.214457   -0.530270
C        3.764206    1.109857   -0.429893
C        1.725545    2.646761    0.016169
C        0.173598    0.971826    0.168965
H        3.371602   -2.262832   -0.293123
H        5.088550   -0.526095   -0.759767
H        4.504868    1.888680   -0.572214
H        2.069199    3.668823    0.004062
N        0.398776    2.321305    0.207757
N        1.444902    0.467474   -0.009019
C       -0.553332    3.385310    0.552237
H       -0.650756    3.456358    1.638762
H       -0.163903    4.328310    0.165613
H       -1.524548    3.197731    0.109981
N        0.709401   -1.743604    0.355980
C        0.848390   -3.086734   -0.253103
H        1.711822   -3.628729    0.152393
H       -0.042254   -3.676628   -0.032324
H        0.963305   -2.991101   -1.334468
C        0.672535   -1.871710    1.849031
H       -0.200066   -2.461081    2.137357
H        1.579082   -2.369060    2.215650
H        0.592798   -0.881975    2.301584
Ni      -1.185375   -0.495062   -0.044609
C       -2.796137    0.608569   -0.246646
C       -2.701691    1.514787   -1.473363
H       -3.586155   -0.115936   -0.464325
H       -1.814588    2.149833   -1.509595
H       -3.585188    2.170244   -1.526064
H       -2.693241    0.920009   -2.393859
C       -3.149171    1.233074    1.102462
H       -2.357976    1.837988    1.546542
H       -4.038200    1.875144    0.997178
H       -3.404828    0.457071    1.833474
C       -2.424869   -2.241852    0.124094
C       -2.120509   -2.028976   -1.194840
H       -3.361369   -1.907383    0.557974
H       -1.860300   -2.946293    0.727015
H       -2.803077   -1.512918   -1.861596
H       -1.298091   -2.548059   -1.676564

35
Ni-J-c_143, G=-859.981608 a.u.
C        2.657620    0.901587   -0.005445
C        1.582839   -1.339320   -0.004632
C        2.852548   -1.902012   -0.008986
C        4.005346   -1.075177   -0.012697
C        3.943376    0.301607   -0.011524
C        2.120942    2.172077   -0.005511
C        0.336832    0.737766   -0.002564
H        2.935611   -2.982147   -0.008738
H        4.979952   -1.556992   -0.016119
H        4.832196    0.921380   -0.013615
H        2.597434    3.139474   -0.007465
N        0.739811    2.040366   -0.006703
N        1.537334    0.062484   -0.003801
C       -0.102390    3.230090    0.048268
H       -0.178063    3.597530    1.076740
H        0.347054    4.007500   -0.575312
H       -1.094502    3.004140   -0.326676
O        0.434561   -1.907020    0.000568
Ni      -1.109300   -0.630681    0.006382
C       -2.707668    0.500582   -0.013171
C       -2.857097    1.240452   -1.345454
H       -3.536023   -0.218881    0.027327
H       -2.011907    1.891012   -1.589116
H       -3.766974    1.864226   -1.353904
H       -2.945861    0.530668   -2.177441
C       -2.839248    1.362400    1.244314
H       -2.016216    2.066384    1.385775
H       -3.773350    1.949256    1.224087
H       -2.873090    0.734918    2.143739
C       -2.220627   -2.313580    0.734285
C       -2.237670   -2.340001   -0.634626
H       -3.055359   -1.922678    1.308230
H       -1.444057   -2.835384    1.283854
H       -3.086911   -1.971054   -1.201690
H       -1.474871   -2.882922   -1.182928

43
Ni-J-c_144, G=-1205.662555 a.u.
C        2.312672    1.702042    0.062348
C        1.833034   -0.691226   -0.194742
C        3.149875   -0.901972   -0.474757
C        4.082515    0.188803   -0.540833
C        3.680807    1.462134   -0.253638
C        1.556725    2.782748    0.448979
C        0.118609    1.017799    0.291039
H        3.508594   -1.915520   -0.621302
H        5.118801   -0.016454   -0.787024
H        4.376103    2.294505   -0.252400
H        1.840065    3.805754    0.641398
N        0.258328    2.337094    0.593524
N        1.407329    0.624294    0.004473
C       -0.796499    3.182929    1.153710
H       -1.682508    2.570905    1.305777
H       -0.458902    3.579866    2.114556
H       -1.023373    4.009949    0.477340
C        0.594240   -3.106062   -1.254630
H        1.588620   -3.557856   -1.329286
H       -0.138645   -3.903301   -1.093859
H        0.358118   -2.603954   -2.196595
C        1.161264   -2.877454    1.572428
H        0.451957   -3.673353    1.823518
H        2.129951   -3.329698    1.337364
H        1.271041   -2.227542    2.445278
P        0.490248   -1.904542    0.147084
Ni      -1.329021   -0.286765    0.211949
C       -2.497044    0.670664   -1.068983
C       -1.975641   -0.166784   -2.232153
H       -3.497685    0.341213   -0.774925
H       -1.043504    0.234890   -2.643675
H       -2.722674   -0.175123   -3.041508
H       -1.820882   -1.225281   -1.970654
C       -2.516119    2.156146   -1.361001
H       -1.521469    2.553567   -1.587821
H       -3.143813    2.338261   -2.247013
H       -2.956534    2.736361   -0.546080
C       -2.908209   -0.576529    1.603249
C       -2.879203   -1.710442    0.828403
H       -3.624576    0.218963    1.427693
H       -2.378757   -0.539750    2.553436
H       -3.556939   -1.837946   -0.011388
H       -2.375864   -2.607399    1.173833

35
Ni-J-c_145, G=-1182.942542 a.u.
C        2.645444    1.086199   -0.000605
C        1.845906   -1.232490   -0.006765
C        3.162876   -1.639612   -0.037349
C        4.230865   -0.703428   -0.055399
C        3.993361    0.647612   -0.036656
C        2.011438    2.302827    0.032189
C        0.343580    0.725343    0.033429
H        3.366604   -2.703820   -0.044054
H        5.251946   -1.073398   -0.081074
H        4.792266    1.380389   -0.045347
H        2.413389    3.303408    0.047435
N        0.652607    2.062082    0.052061
N        1.602193    0.142988    0.003978
C       -0.241189    3.212225    0.176376
H       -0.311180    3.522255    1.223440
H        0.176312    4.034428   -0.410595
H       -1.228337    2.978901   -0.196442
S        0.448646   -2.236698    0.027860
Ni      -1.199701   -0.569026    0.008510
C       -2.707585    0.711130   -0.124718
C       -2.684079    1.455108   -1.467814
H       -3.590969    0.064069   -0.180385
H       -1.728121    1.923305   -1.718913
H       -3.460617    2.238547   -1.509698
H       -2.893764    0.755191   -2.286373
C       -2.909522    1.541055    1.150423
H       -2.003492    2.007741    1.541619
H       -3.655121    2.340834    0.998914
H       -3.289834    0.902117    1.957265
C       -2.582122   -2.041908    0.783749
C       -2.555518   -2.174081   -0.580081
H       -3.338259   -1.446384    1.284200
H       -1.973967   -2.678953    1.417986
H       -3.285258   -1.682652   -1.215278
H       -1.932625   -2.921459   -1.059677

39
Ni-J-c_146, G=-1222.597702 a.u.
C       -2.495589    1.362456   -0.130975
C       -1.870589   -0.981803   -0.210463
C       -3.157202   -1.306329   -0.517268
C       -4.157838   -0.290832   -0.669164
C       -3.837544    1.018749   -0.456220
C       -1.827236    2.523233    0.158674
C       -0.247958    0.862443    0.185557
H       -3.421429   -2.352704   -0.621674
H       -5.170889   -0.579018   -0.926971
H       -4.576570    1.809218   -0.528825
H       -2.190776    3.535120    0.242659
N       -0.503074    2.200158    0.353508
N       -1.508502    0.357644   -0.074375
C        0.414801    3.237320    0.844065
H        1.374707    3.181123    0.344197
H       -0.034325    4.209873    0.638842
H        0.552174    3.128227    1.922593
S       -0.586826   -2.153128    0.122266
C       -0.781266   -2.373984    1.943505
H       -1.742619   -2.847819    2.148277
H        0.026271   -3.037297    2.263288
H       -0.699392   -1.415698    2.458884
Ni       1.258596   -0.478885   -0.093591
C        2.773290    0.753501   -0.295455
C        3.159322    1.292327    1.081798
H        3.589430    0.095815   -0.607220
H        2.344479    1.757469    1.637311
H        3.960666    2.041838    0.982328
H        3.554727    0.488890    1.713841
C        2.558959    1.736179   -1.444892
H        1.640719    2.323613   -1.387275
H        3.403398    2.441280   -1.498641
H        2.527305    1.205306   -2.403173
C        2.311549   -1.936651   -1.310267
C        2.646211   -2.149078   -0.000252
H        2.942481   -1.355511   -1.974499
H        1.518517   -2.505602   -1.787538
H        3.558822   -1.749298    0.429878
H        2.138385   -2.905794    0.592212

34
Ni-J-c_147, G=-1227.495941 a.u.
C        4.240526   -1.023006    0.000060
C        2.985079   -1.629184    0.000067
C        1.725446   -1.024691    0.000028
C        4.580156    0.335089    0.000005
C        1.378855    0.325823   -0.000022
C        3.725662    1.431668   -0.000054
C        2.326034    1.452483   -0.000067
H        5.077600   -1.716591    0.000101
H        2.981475   -2.714688    0.000111
H        5.643466    0.557734    0.000008
H        4.200968    2.410288   -0.000094
C        0.208454    2.169281   -0.000103
H       -0.672645    2.789331   -0.000121
C        1.518873    2.606579   -0.000121
H        1.860099    3.632636   -0.000164
N        0.096684    0.803329   -0.000046
Cl       0.372873   -2.153527    0.000051
Ni      -1.519878   -0.375548    0.000006
C       -2.949014    0.966013    0.000133
C       -2.905884    1.748273   -1.304635
H       -3.855656    0.356434    0.000184
H       -2.002337    2.344430   -1.448360
H       -3.757967    2.445484   -1.328338
H       -3.009594    1.088741   -2.173088
C       -2.905657    1.748179    1.304952
H       -2.002086    2.344330    1.448557
H       -3.757743    2.445380    1.328858
H       -3.009208    1.088580    2.173373
C       -2.839493   -1.864829    0.687771
C       -2.839457   -1.864640   -0.688163
H       -3.620618   -1.371998    1.258289
H       -2.205895   -2.544515    1.252849
H       -3.620553   -1.371647   -1.258582
H       -2.205820   -2.544166   -1.253391

34
Ni-J-c_148, G=-1227.525597 a.u.
C        2.980250   -1.835488   -0.032938
C        1.747489   -1.226712    0.028088
C        1.578295    0.179249    0.023107
C        2.781775    0.959867   -0.029658
C        4.048664    0.324487   -0.098661
C        4.148695   -1.046647   -0.104151
H        3.048855   -2.918019   -0.022127
C        2.666172    2.369919   -0.000745
H        4.938123    0.945639   -0.142515
H        5.116838   -1.533363   -0.155462
C        1.420094    2.939563    0.083081
C        0.292032    2.100889    0.115244
H        3.564824    2.979007   -0.038879
H        1.280829    4.014191    0.118915
H       -0.683847    2.553145    0.172808
N        0.326860    0.769452    0.075820
Cl       0.319059   -2.239836    0.144309
Ni      -1.397594   -0.392124    0.011776
C       -2.816748    0.968878   -0.061173
C       -2.707356    1.790973   -1.340198
H       -3.724719    0.368253   -0.141878
H       -1.810366    2.408244   -1.423432
H       -3.568763    2.474602   -1.394288
H       -2.751601    1.152626   -2.229367
C       -2.880352    1.704762    1.272961
H       -1.993778    2.290113    1.528305
H       -3.726770    2.408596    1.248473
H       -3.065314    1.012876    2.101865
C       -2.831161   -1.861186    0.558301
C       -2.725546   -1.827399   -0.812692
H       -3.634028   -1.351116    1.081212
H       -2.270251   -2.579114    1.151527
H       -3.440358   -1.288299   -1.426406
H       -2.072894   -2.513807   -1.345882

34
Ni-J-c_149, G=-867.143812 a.u.
C        4.067706   -1.280355   -0.000062
C        2.775480   -1.803112   -0.000075
C        1.583221   -1.091444   -0.000040
C        4.495578    0.056076   -0.000012
C        1.334812    0.274253    0.000012
C        3.728758    1.217666    0.000037
C        2.332754    1.342686    0.000048
H        4.860308   -2.024007   -0.000095
H        2.666250   -2.883787   -0.000116
H        5.572237    0.200879   -0.000011
H        4.280506    2.155285    0.000072
C        0.244996    2.161158    0.000089
H       -0.611935    2.818113    0.000121
C        1.578643    2.535126    0.000097
H        1.966917    3.544286    0.000135
N        0.075582    0.802793    0.000040
F        0.452055   -1.860043   -0.000059
Ni      -1.446540   -0.455696    0.000005
C       -2.972319    0.747119   -0.000103
C       -2.957251    1.537565   -1.297510
H       -3.826918    0.065318   -0.000105
H       -2.102187    2.211448   -1.392470
H       -3.865044    2.159193   -1.345026
H       -2.972411    0.883566   -2.176008
C       -2.957353    1.537699    1.297228
H       -2.102340    2.211655    1.392152
H       -3.865188    2.159271    1.344651
H       -2.972499    0.883792    2.175794
C       -2.527704   -2.093598    0.688592
C       -2.527676   -2.093745   -0.688253
H       -3.379931   -1.739602    1.261162
H       -1.780116   -2.653743    1.247089
H       -3.379889   -1.739877   -1.260923
H       -1.780070   -2.654008   -1.246607

34
Ni-J-c_150, G=-867.172353 a.u.
C        2.708482   -2.051588    0.000217
C        1.555577   -1.316749    0.000141
C        1.515562    0.090961    0.000000
C        2.774797    0.768270   -0.000075
C        3.977920    0.013600    0.000003
C        3.945670   -1.363221    0.000148
H        2.661396   -3.135312    0.000326
C        2.750912    2.184335   -0.000234
H        4.925605    0.543162   -0.000054
H        4.867513   -1.934955    0.000207
C        1.541135    2.838840   -0.000311
C        0.350381    2.086732   -0.000220
H        3.687023    2.735407   -0.000297
H        1.480245    3.921384   -0.000438
H       -0.599174    2.602083   -0.000278
N        0.306103    0.756688   -0.000063
F        0.339895   -1.956029    0.000199
Ni      -1.327817   -0.460816    0.000033
C       -2.827471    0.779650    0.000311
C       -2.818545    1.566360   -1.302386
H       -3.698207    0.119484    0.000371
H       -1.953411    2.222047   -1.429585
H       -3.711847    2.209197   -1.335144
H       -2.869011    0.906195   -2.174997
C       -2.818097    1.565993    1.303231
H       -1.953135    2.221962    1.430124
H       -3.711614    2.208499    1.336646
H       -2.867874    0.905575    2.175693
C       -2.499871   -2.056866    0.687274
C       -2.499815   -2.056337   -0.688480
H       -3.333225   -1.660087    1.259302
H       -1.776985   -2.648039    1.245117
H       -3.333114   -1.659104   -1.260271
H       -1.776884   -2.647084   -1.246718

36
Ni-J-c_151, G=-823.210321 a.u.
C       -2.397998   -2.113178    0.022844
C       -1.278705   -1.165280   -0.008764
C       -3.677165   -1.649039    0.032719
C       -1.664933    0.231887   -0.024322
C       -3.027950    0.702836   -0.017681
C       -4.023044   -0.228319    0.008878
C       -2.901666    2.152863   -0.037085
H       -3.704212    2.877232   -0.039673
C       -1.562547    2.408350   -0.050190
H       -4.496428   -2.360961    0.061313
H       -5.074007    0.047945    0.015182
H       -1.061825    3.367173   -0.064294
N       -0.798581    1.211395   -0.043581
H       -2.212514   -3.179437    0.051626
C        0.437856   -2.806913    0.010443
H        1.459667   -2.882334   -0.347833
H        0.409453   -3.184453    1.040434
H       -0.195246   -3.442189   -0.615205
N        0.003993   -1.408994   -0.012708
Ni       1.131616    0.408026   -0.002315
C        2.927646   -0.363325   -0.009848
C        3.149979   -1.012305   -1.374577
H        3.606186    0.491433    0.060002
H        2.441073   -1.807618   -1.621590
H        4.154791   -1.461058   -1.410644
H        3.102735   -0.273117   -2.182507
C        3.168614   -1.227405    1.224580
H        2.534909   -2.113507    1.289993
H        4.210574   -1.582834    1.221251
H        3.033262   -0.652816    2.148242
C        1.891716    2.216185    0.819955
C        1.937366    2.301522   -0.549610
H        2.776276    1.977049    1.401945
H        1.035397    2.579571    1.381559
H        2.859941    2.132872   -1.096139
H        1.121828    2.738247   -1.118878

38
Ni-J-c_152, G=-862.143613 a.u.
C        3.996784    1.065063   -0.000339
C        2.732477    1.609880   -0.000325
C        1.441112    0.970832   -0.000078
C        4.450982   -0.280214   -0.000111
C        1.307962   -0.460557    0.000071
C        3.684747   -1.421815    0.000136
C        2.275226   -1.512948    0.000205
H        4.798267    1.803261   -0.000565
H        5.530346   -0.411522   -0.000151
H        4.216990   -2.372172    0.000283
C        0.186693   -2.347620    0.000420
H       -0.676533   -2.993838    0.000535
C        1.512747   -2.718221    0.000438
H        1.907050   -3.726208    0.000592
N        0.049880   -0.978165    0.000204
N        0.287213    1.633830    0.000024
C        0.335067    3.087336    0.000114
H        0.845865    3.491681    0.887481
H        0.844553    3.491847   -0.887940
H       -0.675872    3.498798    0.000931
H        2.711958    2.693770   -0.000563
Ni      -1.350089    0.371242   -0.000076
C       -2.849680   -0.920514   -0.000394
C       -2.887586   -1.739797    1.291248
H       -3.756174   -0.302534   -0.000473
H       -2.000588   -2.359126    1.444841
H       -3.761409   -2.412661    1.296229
H       -2.978282   -1.088598    2.170022
C       -2.887055   -1.739410   -1.292300
H       -2.000014   -2.358740   -1.445662
H       -3.760915   -2.412221   -1.297878
H       -2.977317   -1.087940   -2.170919
C       -2.645419    1.853831   -0.688210
C       -2.645370    1.853206    0.689348
H       -3.430981    1.361641   -1.252073
H       -2.007797    2.523168   -1.256577
H       -3.430807    1.360547    1.252974
H       -2.007619    2.522088    1.258117

38
Ni-J-c_153, G=-862.156615 a.u.
C       -2.696332   -1.852401    0.000153
C       -1.457230   -1.176984   -0.000027
C       -1.510728    0.262810   -0.000070
C       -2.758109    0.962289   -0.000046
C       -3.971521    0.230377    0.000068
C       -3.914027   -1.150239    0.000184
H       -2.721066   -2.935318    0.000276
C       -2.703889    2.375195   -0.000118
H       -4.918319    0.761792    0.000091
H       -4.839246   -1.722485    0.000307
C       -1.484023    3.014643   -0.000192
C       -0.307537    2.246155   -0.000187
H       -3.631854    2.942188   -0.000112
H       -1.408696    4.097301   -0.000247
H        0.651550    2.738333   -0.000233
N       -0.305733    0.913887   -0.000128
N       -0.224377   -1.728600   -0.000184
C       -0.205018   -3.177814   -0.000147
H       -0.707316   -3.603692   -0.885614
H        0.818064   -3.560507   -0.000884
H       -0.706057   -3.603675    0.886045
Ni       1.250588   -0.384635    0.000012
C        2.707485    0.979596    0.000226
C        2.752066    1.796176    1.297919
H        3.634181    0.393793    0.000553
H        1.851630    2.383359    1.499851
H        3.597911    2.503722    1.284056
H        2.896964    1.139591    2.165321
C        2.752629    1.795860   -1.297633
H        1.852047    2.382571   -1.500300
H        3.598155    2.503780   -1.283402
H        2.898371    1.139117   -2.164775
C        2.643561   -1.787053   -0.689058
C        2.643263   -1.787349    0.689079
H        3.393845   -1.242119   -1.252156
H        2.048908   -2.494686   -1.255916
H        3.393305   -1.242630    1.252719
H        2.048377   -2.495238    1.255362

42
Ni-J-c_154, G=-901.801210 a.u.
C        4.030741   -0.857585   -0.431219
C        2.781840   -1.443319   -0.213019
C        1.539186   -0.842501    0.029830
C        4.420292    0.487027   -0.412023
C        1.294031    0.533580    0.080277
C        3.627567    1.604198   -0.174275
C        2.247299    1.647372    0.048191
H        4.834362   -1.566813   -0.615199
H        2.792175   -2.527102   -0.227621
H        5.475594    0.676320   -0.587925
H        4.134081    2.567143   -0.174257
N        0.029521    1.019825    0.247907
C        0.152929    2.377716    0.363676
H       -0.715185    2.998302    0.520417
N        0.367342   -1.661527    0.313650
C        0.370078   -2.967616   -0.384644
H        0.563206   -2.819499   -1.449340
H        1.114552   -3.661863    0.024446
H       -0.606921   -3.437100   -0.261527
C        0.281334   -1.884315    1.791434
H        0.243964   -0.924200    2.308084
H       -0.628998   -2.444267    2.015598
H        1.146139   -2.457179    2.151288
C        1.465029    2.802868    0.254441
H        1.820533    3.823035    0.302101
Ni      -1.422745   -0.272828   -0.057739
C       -2.890625    1.040249   -0.162346
C       -2.696297    2.012964   -1.319501
H       -3.772787    0.435547   -0.389397
H       -1.810297    2.645404   -1.233546
H       -3.566770    2.684452   -1.379060
H       -2.632161    1.488003   -2.279408
C       -3.094258    1.645078    1.223506
H       -2.244185    2.224162    1.592286
H       -3.960720    2.324189    1.201412
H       -3.314913    0.873867    1.970805
C       -2.824823   -1.837361    0.043171
C       -2.510897   -1.578801   -1.271224
H       -3.722801   -1.440607    0.505529
H       -2.342974   -2.642962    0.589256
H       -3.147346   -0.963525   -1.898530
H       -1.760285   -2.161545   -1.797260

42
Ni-J-c_155, G=-901.833569 a.u.
C        2.723972   -1.673436   -0.322021
C        1.533003   -1.049693   -0.003610
C        1.477721    0.368425    0.044162
C        2.677704    1.122816   -0.133528
C        3.881631    0.448853   -0.464748
C        3.894600   -0.920665   -0.578522
H        2.787250   -2.754356   -0.365838
C        2.609676    2.525926    0.043179
H        4.784665    1.030878   -0.622440
H        4.810757   -1.441767   -0.836908
C        1.409123    3.104559    0.381590
C        0.261396    2.294034    0.469837
H        3.508294    3.124525   -0.077127
H        1.317594    4.171063    0.554638
H       -0.691250    2.751440    0.689391
N        0.262779    0.977573    0.278565
N        0.316326   -1.754416    0.367815
C        0.245807   -3.104702   -0.237466
H        0.996810   -3.780310    0.189793
H       -0.733344   -3.543539   -0.040658
H        0.403238   -3.036853   -1.315741
C        0.258213   -1.888214    1.857780
H       -0.678546   -2.374754    2.140412
H        1.097902   -2.492222    2.224849
H        0.299315   -0.901339    2.321455
Ni      -1.300714   -0.281102   -0.048444
C       -2.714000    1.091279   -0.253042
C       -2.413159    2.083875   -1.373516
H       -3.591153    0.524162   -0.573716
H       -1.547072    2.726186   -1.201755
H       -3.280106    2.748537   -1.508878
H       -2.254484    1.569694   -2.328551
C       -3.044176    1.665902    1.124465
H       -2.214218    2.167340    1.630463
H       -3.849764    2.410134    1.028388
H       -3.409988    0.887237    1.803719
C       -2.815142   -1.752363    0.022864
C       -2.420993   -1.565298   -1.281081
H       -3.706111   -1.280442    0.423491
H       -2.410110   -2.559910    0.624759
H       -2.982637   -0.933191   -1.960809
H       -1.683038   -2.211547   -1.745228

32
Ni-J-c_156, G=-803.806557 a.u.
C       -2.186704   -2.243019   -0.000182
C       -1.142287   -1.211770   -0.000108
C       -3.489652   -1.853607   -0.000145
C       -1.610564    0.157357   -0.000000
C       -2.988310    0.549379    0.000047
C       -3.922419   -0.444045   -0.000020
C       -2.931240    2.010491    0.000193
H       -3.767103    2.696865    0.000266
C       -1.602505    2.333092    0.000224
H       -4.271030   -2.607576   -0.000205
H       -4.989537   -0.238344    0.000022
H       -1.148828    3.314808    0.000322
N       -0.783586    1.177602    0.000106
H       -1.892571   -3.286963   -0.000272
O        0.090468   -1.420986   -0.000134
Ni       1.200388    0.303703    0.000024
C        2.828636   -0.749163    0.000165
C        2.815584   -1.560163   -1.287303
H        3.667792   -0.047314    0.000143
H        1.980486   -2.265218   -1.327780
H        3.743459   -2.149948   -1.349054
H        2.785125   -0.926004   -2.181182
C        2.815273   -1.559696    1.287928
H        1.980134   -2.264702    1.328486
H        3.743100   -2.149517    1.350076
H        2.784681   -0.925221    2.181580
C        2.177415    2.032263    0.686971
C        2.177435    2.031860   -0.687897
H        3.051923    1.725399    1.252934
H        1.393445    2.531467    1.250969
H        3.051955    1.724656   -1.253655
H        1.393470    2.530721   -1.252210

34
Ni-J-c_157, G=-842.765187 a.u.
C        3.898891   -1.380690    0.000022
C        2.604851   -1.852385    0.000025
C        1.374230   -1.118454    0.000026
C        4.417005   -0.057441    0.000010
C        1.314251    0.306396    0.000042
C        3.726275    1.135110    0.000001
C        2.325934    1.319063    0.000010
H        4.662944   -2.156903    0.000023
H        2.464398   -2.930600    0.000024
H        5.502118    0.013939    0.000005
H        4.323627    2.045759   -0.000014
C        0.265086    2.227081    0.000018
H       -0.574569    2.906823   -0.000009
C        1.611123    2.548841   -0.000002
H        2.039534    3.542819   -0.000025
O        0.253958   -1.744659    0.000021
N        0.071786    0.871488    0.000042
Ni      -1.323990   -0.489239   -0.000013
C       -2.865787    0.715543   -0.000050
C       -2.912846    1.540674   -1.285718
H       -3.741468    0.053748   -0.000254
H       -2.052336    2.206450   -1.398788
H       -3.817758    2.170145   -1.309334
H       -2.943547    0.897875   -2.174371
C       -2.913144    1.540300    1.285847
H       -2.052641    2.206014    1.399319
H       -3.818043    2.169792    1.309421
H       -2.944088    0.897244    2.174306
C       -2.462679   -2.103686    0.687348
C       -2.462539   -2.103664   -0.687566
H       -3.301254   -1.714206    1.256726
H       -1.716258   -2.669670    1.236470
H       -3.301008   -1.714178   -1.257097
H       -1.716008   -2.669626   -1.236560

34
Ni-J-c_158, G=-842.780243 a.u.
C        2.552952   -2.101726    0.000121
C        1.370521   -1.350799    0.000061
C        1.500432    0.078789   -0.000058
C        2.779355    0.714820   -0.000063
C        3.944383   -0.090675   -0.000001
C        3.810478   -1.468540    0.000087
H        2.477980   -3.184919    0.000208
C        2.787181    2.130415   -0.000123
H        4.922271    0.381559   -0.000023
H        4.704003   -2.088586    0.000137
C        1.595237    2.821822   -0.000159
C        0.379736    2.109195   -0.000148
H        3.737371    2.659397   -0.000130
H        1.570169    3.906749   -0.000185
H       -0.559437    2.643577   -0.000168
N        0.319041    0.781350   -0.000124
O        0.167958   -1.854129    0.000113
Ni      -1.234759   -0.501846    0.000027
C       -2.728956    0.784693    0.000181
C       -2.776136    1.607768   -1.290513
H       -3.630027    0.158564    0.000280
H       -1.896485    2.240643   -1.446126
H       -3.653446    2.275532   -1.296994
H       -2.859098    0.958272   -2.171027
C       -2.775738    1.607554    1.291030
H       -1.896038    2.240402    1.446476
H       -3.653056    2.275305    1.297908
H       -2.858420    0.957895    2.171453
C       -2.491027   -2.047020    0.686644
C       -2.491257   -2.046715   -0.687274
H       -3.298456   -1.597598    1.256756
H       -1.777358   -2.656272    1.231555
H       -3.298840   -1.596981   -1.256919
H       -1.777810   -2.655768   -1.232695

38
Ni-J-c_159, G=-882.398847 a.u.
C       -4.104909    0.946901   -0.000040
C       -2.842291    1.537907    0.000055
C       -1.578496    0.930642    0.000068
C       -4.486090   -0.400950   -0.000123
C       -1.309143   -0.448219   -0.000021
C       -3.660241   -1.516285   -0.000113
C       -2.260223   -1.554766   -0.000041
H       -4.927881    1.657591   -0.000048
H       -5.555543   -0.590981   -0.000184
H       -4.153797   -2.485839   -0.000148
O       -0.436090    1.686603    0.000127
N       -0.034637   -0.936315    0.000054
C       -0.148850   -2.303012    0.000108
H        0.729871   -2.927813    0.000234
C       -1.463224   -2.722186    0.000034
H       -1.818903   -3.743272    0.000052
C       -0.534659    3.126764    0.000231
H       -1.048099    3.474660    0.900473
H        0.487454    3.497578    0.000128
H       -1.048284    3.474770   -0.899863
H       -2.857348    2.620351    0.000113
Ni       1.450867    0.340607    0.000039
C        2.955139   -0.914304   -0.000005
C        2.954255   -1.704267   -1.301088
H        3.829092   -0.257870   -0.000172
H        2.088103   -2.356747   -1.429377
H        3.849244   -2.345124   -1.329428
H        3.006172   -1.044851   -2.174480
C        2.954391   -1.703860    1.301323
H        2.088066   -2.356034    1.430047
H        3.849190   -2.344985    1.329627
H        3.006736   -1.044177    2.174488
C        2.653405    1.891262    0.688351
C        2.653174    1.891066   -0.689119
H        3.475167    1.466225    1.256066
H        1.969950    2.512627    1.262269
H        3.474748    1.465863   -1.256982
H        1.969541    2.512264   -1.263003

38
Ni-J-c_160, G=-882.380171 a.u.
C       -4.136882    0.420541   -0.000511
C       -2.830252    0.992014   -0.000028
C       -1.594525    0.350084    0.000294
C       -4.429914   -0.911954   -0.000703
C       -1.140670   -1.014793    0.000392
C       -3.511404   -2.007432   -0.000470
C       -2.141382   -2.065366    0.000012
H       -4.964020    1.125285   -0.000731
H       -5.481128   -1.185614   -0.001081
H       -3.993256   -2.982730   -0.000743
O       -0.602986    1.295212    0.000773
N        0.167923   -1.247804    0.000867
H       -1.744662   -3.071388    0.000020
C        0.569956   -2.658001    0.001621
H        1.649175   -2.733255    0.002725
H        0.201005   -3.181681    0.892680
H        0.202745   -3.182202   -0.889859
C       -1.199550    2.539286    0.000750
C       -2.542365    2.406648    0.000272
H       -3.269355    3.206726    0.000162
H       -0.531231    3.385794    0.001136
Ni       1.402876    0.347651    0.000071
C        3.176161   -0.486819   -0.000855
C        3.392270   -1.237748   -1.309004
H        3.851667    0.372013   -0.002016
H        2.715103   -2.077804   -1.474121
H        4.415146   -1.645439   -1.319396
H        3.307434   -0.567505   -2.171478
C        3.394391   -1.235906    1.308006
H        2.717097   -2.075360    1.475715
H        4.417067   -1.644127    1.317076
H        3.311517   -0.564343    2.169641
C        2.210216    2.154580    0.687892
C        2.209274    2.154386   -0.689448
H        3.107820    1.932413    1.256101
H        1.399727    2.599552    1.259886
H        3.106095    1.932052   -1.258826
H        1.398004    2.599190   -1.260458

38
Ni-J-c_161, G=-882.428139 a.u.
C        2.809978   -1.764606    0.000284
C        1.586073   -1.127469    0.000036
C        1.503538    0.291143   -0.000055
C        2.722234    1.038853    0.000018
C        3.969858    0.363038    0.000266
C        4.006410   -1.009454    0.000411
H        2.878514   -2.844773    0.000386
C        2.631063    2.450912   -0.000197
H        4.884523    0.947444    0.000330
H        4.955743   -1.534946    0.000610
C        1.393054    3.047620   -0.000472
C        0.245111    2.235785   -0.000475
H        3.541395    3.043667   -0.000152
H        1.277649    4.125750   -0.000669
H       -0.725873    2.704345   -0.000650
N        0.267108    0.904256   -0.000248
C        0.414903   -3.220964   -0.000554
H        0.923410   -3.581564    0.898059
H       -0.614325   -3.570284   -0.001028
H        0.924053   -3.581017   -0.899020
O        0.370493   -1.780003   -0.000143
Ni      -1.320925   -0.352712   -0.000043
C       -2.804364    0.939133    0.000377
C       -2.819195    1.723601   -1.307934
H       -3.692213    0.303039    0.000710
H       -1.946747    2.357913   -1.479280
H       -3.699786    2.384259   -1.317300
H       -2.912392    1.055934   -2.171639
C       -2.818293    1.723705    1.308636
H       -1.945832    2.358204    1.479210
H       -3.699011    2.384183    1.318655
H       -2.910668    1.056090    2.172472
C       -2.614877   -1.850631    0.688222
C       -2.615149   -1.850463   -0.688056
H       -3.412184   -1.380873    1.255091
H       -1.961456   -2.501087    1.263338
H       -3.412701   -1.380567   -1.254467
H       -1.961966   -2.500769   -1.263618

36
Ni-J-c_162, G=-1109.820626 a.u.
C        2.717171    1.957099    0.015502
C        1.534745    1.130662   -0.001224
C        3.958091    1.376767    0.014021
C        1.742372   -0.297401   -0.020252
C        3.056945   -0.892120   -0.020253
C        4.145466   -0.056043   -0.004088
C        2.812060   -2.316315   -0.036367
H        3.548965   -3.107237   -0.040466
C        1.451550   -2.458092   -0.043562
H        4.841551    2.007167    0.026612
H        5.159456   -0.447367   -0.005264
H        0.883598   -3.379017   -0.052950
N        0.785251   -1.217451   -0.035161
H        2.623111    3.037510    0.031922
C       -0.408391    3.325631    0.059219
H        0.443965    3.871058   -0.354221
H       -1.305641    3.576226   -0.513368
H       -0.567889    3.641487    1.097132
P       -0.125501    1.511627   -0.001681
Ni      -1.192004   -0.521426   -0.005438
C       -3.008032    0.231770   -0.026378
C       -3.235228    0.903775   -1.377980
H       -3.657007   -0.646661    0.036670
H       -2.681947    1.843282   -1.488802
H       -4.302537    1.146562   -1.495743
H       -2.963183    0.256101   -2.220170
C       -3.284420    1.113067    1.187936
H       -2.752492    2.070404    1.153840
H       -4.358335    1.348918    1.236611
H       -3.024139    0.618009    2.130749
C       -1.910391   -2.402216    0.829902
C       -1.954686   -2.496758   -0.532427
H       -2.798372   -2.169120    1.410023
H       -1.033462   -2.710560    1.392662
H       -2.879191   -2.341756   -1.080589
H       -1.118098   -2.886269   -1.105344

42
Ni-J-c_163, G=-1188.431287 a.u.
C        4.251852    0.500890    0.000129
C        3.025579    1.166574    0.000073
C        1.719435    0.654265    0.000011
C        4.521580   -0.873642    0.000117
C        1.342024   -0.689645   -0.000007
C        3.615149   -1.927793    0.000047
C        2.216315   -1.877200   -0.000011
H        5.126800    1.146945    0.000181
H        3.106850    2.250942    0.000079
H        5.572606   -1.149814    0.000161
H        4.042852   -2.928386    0.000038
N        0.026155   -1.098342   -0.000055
C        0.060225   -2.463935   -0.000107
H       -0.851401   -3.035969   -0.000161
C        0.571321    2.904270    1.450017
H        0.520521    2.324086    2.376154
H        1.542552    3.406143    1.395266
H       -0.208863    3.672420    1.482026
C        0.571387    2.904074   -1.450318
H        0.520546    2.323781   -2.376384
H       -0.208744    3.672273   -1.482419
H        1.542655    3.405885   -1.395627
C        1.346008   -2.979427   -0.000082
H        1.621904   -4.025105   -0.000109
P        0.268715    1.794855   -0.000082
Ni      -1.531761    0.175796   -0.000000
C       -2.967626   -1.204114    0.000026
C       -2.969043   -1.997147    1.306082
H       -3.885546   -0.609702    0.000100
H       -2.062235   -2.575274    1.497941
H       -3.808143   -2.710419    1.304247
H       -3.115487   -1.336624    2.168928
C       -2.969146   -1.996986   -1.306128
H       -2.062367   -2.575117   -1.498113
H       -3.808266   -2.710235   -1.304327
H       -3.115626   -1.336355   -2.168886
C       -2.967289    1.598096   -0.686507
C       -2.967179    1.597996    0.686928
H       -3.700406    1.036353   -1.255802
H       -2.399132    2.331914   -1.250630
H       -3.700208    1.036171    1.256255
H       -2.398926    2.331725    1.251070

42
Ni-J-c_164, G=-1188.461831 a.u.
C       -3.000156   -1.308942    0.388509
C       -1.736432   -0.830202    0.086342
C       -1.511026    0.573151    0.001770
C       -2.627360    1.457412    0.145941
C       -3.901423    0.925873    0.476067
C       -4.083599   -0.431042    0.612794
H       -3.175887   -2.379322    0.446199
C       -2.427783    2.841540   -0.075826
H       -4.733165    1.612496    0.605752
H       -5.059793   -0.833154    0.864127
C       -1.180762    3.285483   -0.440059
C       -0.120531    2.360373   -0.502842
H       -3.264858    3.526886    0.024715
H       -0.983216    4.329839   -0.654800
H        0.865286    2.717466   -0.752809
N       -0.235254    1.058361   -0.256368
C       -0.601153   -2.432598   -2.055582
H       -0.609566   -1.570903   -2.729207
H        0.204925   -3.104972   -2.367615
H       -1.556598   -2.960645   -2.138479
P       -0.293966   -1.862096   -0.322308
C       -0.477323   -3.407214    0.672312
H       -1.389297   -3.953966    0.411916
H        0.375614   -4.067162    0.481917
H       -0.501334   -3.169851    1.739998
Ni       1.403591   -0.218487    0.040234
C        2.836335    1.164681    0.180920
C        2.612035    2.238617    1.242603
H        3.708944    0.592919    0.507351
H        1.737321    2.873493    1.084580
H        3.485280    2.908244    1.278389
H        2.511306    1.792708    2.238953
C        3.141045    1.633805   -1.243874
H        2.321071    2.147319   -1.755292
H        3.987303    2.338506   -1.227829
H        3.440729    0.795058   -1.883938
C        2.920796   -1.729309    0.125842
C        2.523614   -1.401152    1.400731
H        3.811500   -1.298130   -0.320029
H        2.518790   -2.600213   -0.382451
H        3.089390   -0.708987    2.014601
H        1.774317   -1.989908    1.922694

32
Ni-J-c_165, G=-1126.782112 a.u.
C        2.578789   -2.020463   -0.282755
C        1.392813   -1.210150   -0.101007
C        3.817407   -1.446227   -0.165764
C        1.605125    0.169597    0.160502
C        2.897065    0.769627    0.272208
C        3.998642   -0.036929    0.117603
C        2.624140    2.170065    0.546354
H        3.347409    2.957884    0.708192
C        1.255947    2.291910    0.567868
H        4.704253   -2.059871   -0.287827
H        5.009557    0.352956    0.201400
H        0.665289    3.180088    0.746891
N        0.626042    1.065445    0.333794
H        2.468842   -3.078564   -0.495146
S       -0.196172   -1.766779   -0.156603
Ni      -1.203512    0.285283   -0.000048
C       -3.019111   -0.385979    0.295048
C       -2.926785    0.500317    1.514923
H       -3.630922    0.030660   -0.506594
H       -2.882888   -0.069812    2.446076
H       -3.726574    1.248070    1.552655
H       -1.992445    1.145576    1.526985
C       -3.291044   -1.854103    0.508952
H       -2.659572   -2.289706    1.290402
H       -4.337244   -1.983476    0.825784
H       -3.166660   -2.432149   -0.412442
C       -1.517823    0.823957   -2.109538
C       -1.841745    1.917519   -1.352806
H       -2.274416    0.134985   -2.472270
H       -0.521494    0.709557   -2.527620
H       -2.871821    2.136452   -1.085224
H       -1.117030    2.704913   -1.170358

34
Ni-J-c_166, G=-1165.726859 a.u.
C       -4.162361   -1.100626   -0.000080
C       -2.905887   -1.676347   -0.000154
C       -1.615639   -1.077258   -0.000106
C       -4.553061    0.257323    0.000064
C       -1.382796    0.319459    0.000017
C       -3.738154    1.370035    0.000163
C       -2.330413    1.415301    0.000141
H       -4.986652   -1.811959   -0.000141
H       -2.886733   -2.763021   -0.000263
H       -5.624946    0.440545    0.000101
H       -4.235034    2.339042    0.000272
C       -0.223740    2.179483    0.000176
H        0.650490    2.808831    0.000206
C       -1.542024    2.591294    0.000245
H       -1.904777    3.610835    0.000350
N       -0.105951    0.815211    0.000037
S       -0.234830   -2.108439   -0.000215
Ni       1.429690   -0.421075   -0.000013
C        2.857877    0.963356   -0.000264
C        2.864416    1.778048    1.294660
H        3.786237    0.379777   -0.000370
H        1.948658    2.349512    1.467492
H        3.699427    2.498566    1.294908
H        3.000849    1.127356    2.167579
C        2.863937    1.777738   -1.295386
H        1.948223    2.349376   -1.467870
H        3.699114    2.498065   -1.296216
H        2.999785    1.126815   -2.168224
C        2.830212   -1.849982   -0.687202
C        2.830085   -1.849498    0.688293
H        3.569611   -1.294250   -1.255058
H        2.239764   -2.569150   -1.246313
H        3.569408   -1.293383    1.255872
H        2.239503   -2.568239    1.247813

34
Ni-J-c_167, G=-1165.746857 a.u.
C       -2.925711   -1.871646   -0.001215
C       -1.665733   -1.277504   -0.000707
C       -1.588357    0.147815    0.000135
C       -2.794998    0.923590    0.000655
C       -4.053652    0.271706    0.000114
C       -4.107083   -1.105718   -0.000841
H       -2.987508   -2.955619   -0.001881
C       -2.682342    2.332738    0.001798
H       -4.958309    0.873069    0.000505
H       -5.067964   -1.613530   -0.001259
C       -1.436118    2.910526    0.002346
C       -0.300835    2.078943    0.001618
H       -3.585080    2.938871    0.002256
H       -1.302067    3.987184    0.003264
H        0.676492    2.529667    0.001891
N       -0.342699    0.749916    0.000512
S       -0.191703   -2.205277   -0.000999
Ni       1.318740   -0.446765   -0.000085
C        2.737728    0.979339   -0.002463
C        2.778348    1.796935    1.294364
H        3.667111    0.398892   -0.003731
H        1.879748    2.389353    1.494401
H        3.624283    2.504414    1.282434
H        2.918975    1.141801    2.163283
C        2.773149    1.794620   -1.300903
H        1.873827    2.386908   -1.498035
H        3.619355    2.501847   -1.293826
H        2.909901    1.137853   -2.169210
C        2.785412   -1.830798   -0.683973
C        2.784871   -1.826665    0.692021
H        3.491595   -1.236232   -1.254402
H        2.231852   -2.580947   -1.238767
H        3.490589   -1.228867    1.259617
H        2.230559   -2.573497    1.250552

38
Ni-J-c_168, G=-1205.376039 a.u.
C       -4.200551   -0.819820   -0.384995
C       -2.950058   -1.438172   -0.338983
C       -1.681463   -0.869185   -0.162503
C       -4.534458    0.533611   -0.257512
C       -1.355944    0.480199   -0.011845
C       -3.683125    1.614808   -0.051461
C       -2.288761    1.619329    0.060321
H       -5.038270   -1.494891   -0.542584
H       -2.960058   -2.517252   -0.467117
H       -5.593383    0.768088   -0.323819
H       -4.158181    2.590164    0.031766
C       -0.170428    2.287863    0.314242
H        0.712366    2.885651    0.468901
C       -1.475370    2.746660    0.277692
H       -1.804608    3.770150    0.394108
N       -0.071709    0.934791    0.134385
S       -0.285121   -2.005238   -0.144646
C       -0.417848   -2.662199    1.571099
H        0.405493   -3.368555    1.700962
H       -0.335871   -1.854181    2.300081
H       -1.364127   -3.193982    1.686837
Ni       1.498370   -0.277899   -0.106558
C        2.925101    1.076448    0.034422
C        2.947261    1.592819    1.470214
H        3.837064    0.492294   -0.114587
H        2.050237    2.138573    1.772726
H        3.798084    2.280507    1.596274
H        3.091640    0.776122    2.187337
C        2.866167    2.112861   -1.082275
H        1.959138    2.720757   -1.095318
H        3.715086    2.806339   -0.979087
H        2.955567    1.643811   -2.068468
C        2.760067   -1.463494   -1.321681
C        2.945839   -1.839387   -0.012942
H        3.438461   -0.778953   -1.819935
H        2.072078   -2.003533   -1.967403
H        3.778909   -1.469744    0.576509
H        2.431331   -2.703981    0.397315

38
Ni-J-c_169, G=-1205.407886 a.u.
C       -2.883184   -1.647770   -0.527105
C       -1.667126   -1.093631   -0.173741
C       -1.524643    0.311477   -0.009971
C       -2.698132    1.122524   -0.127404
C       -3.931730    0.524803   -0.499166
C       -4.021450   -0.831177   -0.712637
H       -2.963887   -2.723321   -0.651688
C       -2.589732    2.504324    0.161558
H       -4.806170    1.160742   -0.602903
H       -4.964967   -1.283691   -0.999589
C       -1.375827    3.012716    0.556100
C       -0.258140    2.157518    0.586926
H       -3.468957    3.137993    0.085424
H       -1.250048    4.057002    0.819430
H        0.703105    2.564314    0.859550
N       -0.289460    0.861880    0.283324
S       -0.253129   -2.133948    0.139720
C       -0.383782   -2.386076    1.959396
H       -1.292407   -2.949607    2.179469
H        0.487493   -2.973137    2.260781
H       -0.387815   -1.428968    2.483845
Ni       1.374533   -0.315279   -0.097378
C        2.759189    1.093419   -0.196058
C        3.069297    1.531083    1.234857
H        3.638064    0.557108   -0.561636
H        2.235789    1.993835    1.771859
H        3.882388    2.273529    1.221622
H        3.418409    0.689254    1.844081
C        2.457983    2.185614   -1.217562
H        1.586721    2.803394   -0.990188
H        3.320741    2.866323   -1.282066
H        2.309155    1.764669   -2.218438
C        2.484102   -1.468523   -1.490951
C        2.907679   -1.799717   -0.226091
H        3.031471   -0.766015   -2.110794
H        1.724756   -2.058727   -1.997642
H        3.807991   -1.372952    0.204324
H        2.510504   -2.673413    0.283431

32
Ni-J-c_170, G=-1189.027181 a.u.
C        3.282120   -1.319368    0.000398
C        1.938083   -0.989451    0.000242
C        1.499898    0.332426   -0.000065
C        2.475576    1.378998   -0.000307
C        3.843564    1.056178   -0.000154
C        4.233888   -0.278125    0.000211
H        4.592419    1.844168   -0.000338
H        5.289240   -0.535804    0.000329
C        0.391665    2.217431   -0.000718
H       -0.460581    2.878941   -0.000976
N        0.215579    0.843722   -0.000316
C        1.716411    2.589607   -0.000731
H        2.098329    3.602117   -0.001030
H        3.592939   -2.358621    0.000640
Cl       0.680166   -2.244104    0.000348
Ni      -1.260456   -0.383136    0.000159
C       -2.709015    0.933224    0.000716
C       -2.697031    1.730174   -1.297295
H       -3.602821    0.301043    0.000947
H       -1.790922    2.321361   -1.439137
H       -3.552828    2.424878   -1.309027
H       -2.801678    1.072592   -2.167928
C       -2.696110    1.729867    1.298902
H       -1.790110    2.321403    1.439976
H       -3.552192    2.424205    1.311604
H       -2.799656    1.072049    2.169489
C       -2.524540   -1.894218    0.688429
C       -2.524050   -1.893083   -0.690865
H       -3.320589   -1.424328    1.257753
H       -1.872386   -2.557085    1.250481
H       -3.319602   -1.422260   -1.260117
H       -1.871421   -2.555077   -1.253400

32
Ni-J-c_171, G=-828.668084 a.u.
C        3.072703   -1.586164    0.000054
C        1.774902   -1.127941    0.000155
C        1.463648    0.223904    0.000097
C        2.511673    1.188047   -0.000079
C        3.848355    0.739255   -0.000185
C        4.113184   -0.625471   -0.000119
H        4.668905    1.452081   -0.000317
H        5.141698   -0.975073   -0.000199
C        0.485586    2.178313    0.000074
H       -0.324263    2.894770    0.000172
N        0.218915    0.823339    0.000188
C        1.838300    2.451624   -0.000083
H        2.290944    3.434576   -0.000178
H        3.281120   -2.650776    0.000108
F        0.691847   -1.999167    0.000329
Ni      -1.178881   -0.454764    0.000174
C       -2.693246    0.757084   -0.000075
C       -2.703291    1.563847   -1.290148
H       -3.546662    0.069852   -0.000244
H       -1.837407    2.222757   -1.384548
H       -3.607599    2.193239   -1.323442
H       -2.726729    0.914456   -2.172568
C       -2.703541    1.563571    1.290179
H       -1.837588    2.222352    1.384948
H       -3.607774    2.193076    1.323371
H       -2.727300    0.913987    2.172449
C       -2.235543   -2.091749    0.689461
C       -2.235011   -2.091440   -0.690430
H       -3.092071   -1.746627    1.261087
H       -1.480946   -2.643954    1.244585
H       -3.091068   -1.746094   -1.262623
H       -1.479942   -2.643398   -1.245161

40
Ni-J-c_172, G=-863.311338 a.u.
C       -2.488980   -1.958302   -0.092605
C       -1.422461   -1.070288   -0.002365
C       -1.688961    0.289483   -0.035576
C       -3.001319    0.829085   -0.137311
C       -4.071907   -0.080828   -0.236602
C       -3.803574   -1.447522   -0.218352
H       -2.339931   -3.033636   -0.062400
H       -5.097807    0.268589   -0.326908
H       -4.626531   -2.153304   -0.296446
C       -1.436454    2.445979    0.008930
H       -0.920934    3.398728    0.069284
C        0.168143   -1.831858    1.627186
H        1.217962   -2.040830    1.833465
H       -0.177097   -1.023600    2.274997
H       -0.428544   -2.729857    1.835845
N       -0.733275    1.260280    0.044034
N       -0.002027   -1.411717    0.205826
C        0.389197   -2.517114   -0.698492
H        1.442441   -2.756348   -0.562369
H       -0.199169   -3.420328   -0.493008
H        0.215455   -2.211656   -1.732009
C       -2.803913    2.246738   -0.103112
H       -3.559859    3.019726   -0.156235
Ni       1.084952    0.495646    0.031890
C        2.924536   -0.224708   -0.228711
C        3.066846   -0.587986   -1.711831
H        3.568859    0.644860   -0.052741
H        2.465106   -1.454596   -2.002527
H        4.113547   -0.835328   -1.955366
H        2.774783    0.243688   -2.365833
C        3.453236   -1.310369    0.710601
H        2.967490   -2.283389    0.584421
H        4.526430   -1.480919    0.526700
H        3.353573   -1.022826    1.765065
C        1.850307    2.192485    0.998913
C        1.852055    2.427059   -0.358965
H        2.751807    1.883534    1.519234
H        1.016600    2.509834    1.617011
H        2.754808    2.309441   -0.949129
H        1.028968    2.939068   -0.843238

34
Ni-J-c_173, G=-842.765187 a.u.
C        3.898891   -1.380690    0.000023
C        2.604851   -1.852385    0.000026
C        1.374230   -1.118453    0.000027
C        4.417005   -0.057441    0.000010
C        1.314251    0.306396    0.000042
C        3.726275    1.135110    0.000000
C        2.325934    1.319063    0.000009
H        4.662944   -2.156904    0.000024
H        2.464398   -2.930600    0.000026
H        5.502118    0.013939    0.000005
H        4.323627    2.045759   -0.000015
C        0.265086    2.227081    0.000017
H       -0.574569    2.906823   -0.000011
C        1.611124    2.548841   -0.000003
H        2.039534    3.542819   -0.000027
O        0.253958   -1.744659    0.000022
N        0.071786    0.871489    0.000041
Ni      -1.323990   -0.489239   -0.000013
C       -2.865787    0.715543   -0.000049
C       -2.912847    1.540676   -1.285716
H       -3.741468    0.053747   -0.000253
H       -2.052337    2.206452   -1.398785
H       -3.817759    2.170146   -1.309330
H       -2.943549    0.897878   -2.174370
C       -2.913144    1.540298    1.285849
H       -2.052641    2.206012    1.399322
H       -3.818042    2.169790    1.309425
H       -2.944088    0.897241    2.174308
C       -2.462679   -2.103688    0.687344
C       -2.462538   -2.103663   -0.687570
H       -3.301255   -1.714209    1.256723
H       -1.716258   -2.669673    1.236465
H       -3.301007   -1.714175   -1.257100
H       -1.716007   -2.669623   -1.236565

36
Ni-J-c_174, G=-843.916904 a.u.
C       -3.126126    1.193726    0.000249
C       -1.783586    0.847571    0.000250
C       -1.412176   -0.496043   -0.000042
C       -2.382499   -1.531914   -0.000302
C       -3.748755   -1.180679   -0.000304
C       -4.098636    0.162171   -0.000033
H       -4.519558   -1.947155   -0.000510
H       -5.147928    0.445120   -0.000029
C       -0.290842   -2.371800   -0.000350
H        0.566437   -3.029543   -0.000383
N       -0.126738   -0.999481   -0.000105
O       -0.696281    1.720996    0.000520
C       -1.619854   -2.743474   -0.000497
H       -1.998897   -3.757269   -0.000720
C       -0.986120    3.114582    0.000537
H       -0.029863    3.639994    0.000593
H       -1.555308    3.391897   -0.894396
H       -1.555402    3.391860    0.895421
H       -3.446170    2.229780    0.000469
Ni       1.193926    0.365415    0.000188
C        2.748089   -0.815123    0.000535
C        2.800242   -1.620951   -1.291546
H        3.590250   -0.114036    0.000651
H        1.952929   -2.299298   -1.407889
H        3.720360   -2.227759   -1.313047
H        2.822577   -0.966482   -2.170767
C        2.799540   -1.620613    1.292860
H        1.952167   -2.298948    1.408882
H        3.719661   -2.227394    1.315036
H        2.821372   -0.965918    2.171927
C        2.280884    1.981229    0.689359
C        2.280522    1.980027   -0.692063
H        3.129256    1.611203    1.256784
H        1.556923    2.560780    1.255766
H        3.128445    1.609021   -1.259530
H        1.556140    2.558675   -1.258862

36
Ni-J-c_175, G=-843.896052 a.u.
C       -3.093334    0.513140    0.000005
C       -1.747204    0.165876    0.000030
C       -1.184631   -1.118833   -0.000040
C       -2.178409   -2.130303   -0.000133
C       -3.554047   -1.822626   -0.000172
C       -4.049301   -0.522009   -0.000109
H       -1.885727   -3.173298   -0.000176
H       -4.256635   -2.652868   -0.000254
H       -5.115049   -0.318309   -0.000139
C        0.605495   -2.654999    0.000191
H        1.688562   -2.736016    0.000304
H        0.236479   -3.197090    0.886932
H        0.236682   -3.197250   -0.886537
C       -1.814070    2.373360    0.000232
H       -1.344036    3.344933    0.000349
N        0.184570   -1.266483    0.000028
O       -0.948596    1.289239    0.000173
C       -3.104706    1.962754    0.000135
H       -3.970629    2.611072    0.000160
Ni       1.141134    0.398722   -0.000006
C        2.975013   -0.284026    0.000027
C        3.288446   -1.017042   -1.300134
H        3.564248    0.638752    0.000016
H        2.680940   -1.908627   -1.464558
H        4.344153   -1.334955   -1.300719
H        3.146853   -0.358999   -2.165171
C        3.288386   -1.016932    1.300272
H        2.680855   -1.908487    1.464755
H        4.344087   -1.334863    1.300938
H        3.146769   -0.358803    2.165241
C        1.758138    2.256069    0.691486
C        1.758140    2.255891   -0.692027
H        2.674565    2.130612    1.259619
H        0.905415    2.624791    1.254521
H        2.674569    2.130266   -1.260122
H        0.905420    2.624458   -1.255165

40
Ni-J-c_176, G=-1149.957732 a.u.
C       -2.725853   -1.842172    0.145080
C       -1.594996   -1.028440    0.054217
C       -1.771865    0.359451    0.048219
C       -3.059024    0.973100    0.109018
C       -4.180846    0.130832    0.205794
C       -4.005296   -1.253800    0.226863
H       -2.635171   -2.926090    0.151207
H       -5.184166    0.547484    0.262381
H       -4.876294   -1.899742    0.303097
C       -1.420018    2.505402   -0.045068
H       -0.862573    3.432592   -0.118087
C        0.491776   -2.811155    1.058938
H        1.512406   -3.187671    0.948016
H        0.362980   -2.435770    2.077862
H       -0.209045   -3.637405    0.898301
N       -0.766047    1.289870   -0.037276
C        0.258777   -2.306295   -1.782089
H        1.282177   -2.630217   -1.987880
H       -0.407624   -3.175150   -1.800828
H       -0.053927   -1.607520   -2.563197
C       -2.795680    2.376975    0.044123
H       -3.514854    3.185816    0.063374
P        0.150598   -1.449798   -0.144013
Ni       1.122303    0.637939   -0.039071
C        2.971500   -0.051045    0.176616
C        3.461432   -1.186663   -0.722945
H        3.593469    0.820130   -0.067334
H        2.993354   -2.149285   -0.484702
H        4.547547   -1.334777   -0.606983
H        3.275795   -0.980714   -1.784444
C        3.170670   -0.362016    1.664133
H        2.602936   -1.242869    1.984211
H        4.231075   -0.567490    1.887221
H        2.863572    0.472252    2.307737
C        1.849976    2.650452    0.363367
C        1.806038    2.454066   -0.989218
H        2.772368    2.524593    0.920985
H        1.019965    3.095174    0.900969
H        2.691996    2.167502   -1.547883
H        0.933358    2.732568   -1.571210

34
Ni-J-c_177, G=-1165.726859 a.u.
C       -4.162362   -1.100626   -0.000072
C       -2.905888   -1.676347   -0.000135
C       -1.615640   -1.077258   -0.000092
C       -4.553062    0.257323    0.000053
C       -1.382797    0.319459    0.000015
C       -3.738155    1.370035    0.000140
C       -2.330414    1.415301    0.000123
H       -4.986653   -1.811959   -0.000126
H       -2.886734   -2.763021   -0.000230
H       -5.624947    0.440545    0.000084
H       -4.235034    2.339042    0.000234
C       -0.223741    2.179483    0.000156
H        0.650489    2.808831    0.000182
C       -1.542024    2.591294    0.000214
H       -1.904777    3.610835    0.000305
N       -0.105952    0.815211    0.000033
S       -0.234831   -2.108438   -0.000185
Ni       1.429691   -0.421074   -0.000007
C        2.857879    0.963354   -0.000230
C        2.864386    1.778036    1.294701
H        3.786238    0.379774   -0.000316
H        1.948627    2.349505    1.467510
H        3.699402    2.498548    1.294979
H        3.000789    1.127336    2.167619
C        2.863973    1.777748   -1.295344
H        1.948261    2.349382   -1.467851
H        3.699145    2.498081   -1.296143
H        2.999852    1.126833   -2.168184
C        2.830202   -1.849949   -0.687274
C        2.830091   -1.849536    0.688220
H        3.569596   -1.294191   -1.255111
H        2.239743   -2.569085   -1.246415
H        3.569422   -1.293450    1.255818
H        2.239517   -2.568304    1.247713

36
Ni-J-c_178, G=-1166.902505 a.u.
C       -3.254175   -1.060112   -0.398885
C       -1.896957   -0.794274   -0.229231
C       -1.463084    0.520933   -0.037755
C       -2.402810    1.595936    0.019539
C       -3.769003    1.313240   -0.144927
C       -4.181624   -0.000908   -0.356586
H       -4.504070    2.113964   -0.108537
H       -5.237727   -0.218904   -0.490721
C       -0.304784    2.338754    0.321178
H        0.560990    2.958628    0.494249
N       -0.170367    0.972357    0.139053
C       -1.614110    2.763438    0.259294
H       -1.962917    3.781413    0.375307
H       -3.592908   -2.079478   -0.561441
S       -0.626202   -2.041642   -0.210236
C       -0.732592   -2.621095    1.533948
H        0.063711   -3.352804    1.697371
H       -0.613057   -1.777854    2.217242
H       -1.700069   -3.101181    1.694250
Ni       1.259145   -0.301699   -0.113005
C        2.733248    0.997660    0.047144
C        2.784599    1.546075    1.470482
H        3.625910    0.378469   -0.095160
H        1.890240    2.101608    1.758901
H        3.645862    2.225752    1.580117
H        2.917343    0.738246    2.200647
C        2.714410    2.029236   -1.076484
H        1.813976    2.645312   -1.091264
H        3.578711    2.706527   -0.977293
H        2.794060    1.546578   -2.058016
C        2.473520   -1.562518   -1.250964
C        2.612741   -1.906756    0.076255
H        3.198275   -0.930061   -1.753320
H        1.779942   -2.094621   -1.895889
H        3.452302   -1.559562    0.670229
H        2.048906   -2.732333    0.499827

40
Ni-J-c_179, G=-883.571028 a.u.
C       -3.037722    0.409425   -0.212807
C       -1.748995    0.123618    0.253578
C       -1.114839   -1.114563    0.132472
C       -1.862013   -2.110182   -0.503483
C       -3.162546   -1.852219   -0.980455
C       -3.767920   -0.608387   -0.845387
H       -1.455695   -3.104458   -0.638324
H       -3.701321   -2.660097   -1.465157
H       -4.770047   -0.431318   -1.221581
C        0.813129   -2.599532    0.309302
H        1.839367   -2.650126    0.669216
H        0.239802   -3.402794    0.787007
H        0.800095   -2.739331   -0.771238
C       -2.134131    2.249139    0.709830
H       -1.847184    3.199760    1.132860
N        0.244723   -1.275126    0.658777
C        0.240288   -1.153103    2.157596
H       -0.371818   -1.950873    2.595031
H        1.266147   -1.243677    2.520241
H       -0.165106   -0.186763    2.456038
O       -1.178896    1.241732    0.819605
C       -3.258111    1.803866    0.105752
H       -4.148556    2.385836   -0.087018
Ni       1.123759    0.501217   -0.053611
C        2.966071    0.047421   -0.509162
C        3.009440   -0.935193   -1.666461
H        3.363623    1.008419   -0.842821
H        2.717220   -1.949287   -1.389803
H        4.045623   -0.993032   -2.034744
H        2.393776   -0.610696   -2.512854
C        3.668684   -0.372356    0.770444
H        3.316606   -1.328331    1.168827
H        4.742546   -0.498506    0.560513
H        3.588392    0.385328    1.557947
C        1.523494    2.558869   -0.024632
C        1.068671    2.186530   -1.269623
H        2.578960    2.717567    0.174510
H        0.839188    2.922988    0.736795
H        1.748531    2.035463   -2.103165
H        0.011719    2.251888   -1.521237

34
Ni-J-c_180, G=-862.990643 a.u.
C       -3.808642   -1.615682    0.000269
C       -2.477054   -1.951884    0.000434
C       -1.316171   -1.101776    0.000309
C       -4.463105   -0.345699   -0.000060
C       -1.452723    0.322197   -0.000024
C       -3.908653    0.907949   -0.000295
C       -2.519632    1.217664   -0.000269
H       -4.489221   -2.464018    0.000419
H       -2.225895   -3.009227    0.000700
H       -5.548710   -0.390008   -0.000123
H       -4.586513    1.757311   -0.000521
C       -0.584946    2.362085   -0.000357
H        0.250141    3.044106   -0.000417
C       -1.926311    2.532139   -0.000483
H       -2.453019    3.476313   -0.000696
O       -0.150265   -1.602883    0.000515
O       -0.265584    1.020417   -0.000086
Ni       1.501467   -0.459085    0.000122
C        2.978916    0.760800    0.000423
C        2.834423    1.553608    1.295535
H        3.929874    0.220908    0.000491
H        1.858049    2.041203    1.401785
H        3.589688    2.353891    1.329941
H        2.992767    0.926860    2.180043
C        2.835129    1.554539   -1.294181
H        1.858708    2.041963   -1.400741
H        3.590233    2.355017   -1.327495
H        2.994183    0.928467   -2.179034
C        2.634253   -2.032774   -0.693228
C        2.634674   -2.033615    0.690893
H        3.481841   -1.656247   -1.258400
H        1.899640   -2.615242   -1.243242
H        3.482606   -1.657771    1.256004
H        1.900380   -2.616725    1.240646

32
Ni-J-c_181, G=-824.507766 a.u.
C        0.828746    2.295439    0.000328
C        2.181209    2.364905    0.000428
C        2.690921    1.005969    0.000239
C        1.556887    0.207070    0.000034
C        3.939287    0.353199    0.000187
C        1.475529   -1.187074   -0.000276
C        2.740315   -1.810372   -0.000316
C        3.923666   -1.043509   -0.000085
H        4.873321    0.905534    0.000346
H        0.050371    3.040570    0.000380
H        2.755134    3.282113    0.000607
H        4.873148   -1.573812   -0.000135
O        0.394870    0.970141    0.000100
O        0.288176   -1.757894   -0.000540
H        2.789653   -2.895423   -0.000555
Ni      -1.184737   -0.476176   -0.000137
C       -2.641664    0.816773   -0.000335
C       -2.550034    1.637456   -1.286736
H       -3.594987    0.274493   -0.000492
H       -1.595713    2.165909   -1.387567
H       -3.345030    2.400060   -1.321208
H       -2.669131    1.008260   -2.177484
C       -2.550698    1.637882    1.285831
H       -1.596294    2.166083    1.387165
H       -3.345492    2.400732    1.319487
H       -2.670595    1.009023    2.176707
C       -2.384588   -1.989603    0.693183
C       -2.385024   -1.990222   -0.691423
H       -3.207311   -1.562287    1.259030
H       -1.673623   -2.604638    1.235621
H       -3.208113   -1.563420   -1.257127
H       -1.674386   -2.605720   -1.233761

32
Ni-J-c_182, G=-1209.263184 a.u.
C        1.484590    2.347328    0.000174
C        2.821978    2.166981    0.000227
C        3.059390    0.737637    0.000138
C        1.785033    0.160796    0.000033
C        4.176971   -0.111229    0.000125
C        1.576537   -1.204042   -0.000095
C        2.675316   -2.051921   -0.000109
C        3.966944   -1.489141    0.000004
H        5.184028    0.292340    0.000205
H        0.855323    3.223288    0.000192
H        3.564062    2.953342    0.000315
H        4.819781   -2.160004   -0.000009
O        0.802964    1.120579    0.000061
H        2.540993   -3.128037   -0.000207
Cl      -0.094606   -1.783271   -0.000249
Ni      -1.348577    0.337062   -0.000034
C       -3.095654   -0.503713    0.000199
C       -3.188150   -1.296086    1.294126
H       -3.824082    0.310588   -0.000060
H       -2.514519   -2.157776    1.323367
H       -4.213286   -1.686422    1.391351
H       -3.003253   -0.678627    2.180584
C       -3.188359   -1.297052   -1.293120
H       -2.514944   -2.158931   -1.321717
H       -4.213591   -1.687207   -1.390034
H       -3.003319   -0.680319   -2.180053
C       -2.064258    2.140353   -0.692223
C       -2.064382    2.140733    0.691056
H       -2.976732    1.972561   -1.256908
H       -1.227124    2.540313   -1.260201
H       -2.976965    1.973258    1.255657
H       -1.227373    2.541019    1.258987

32
Ni-J-c_183, G=-848.901673 a.u.
C        1.539691    2.330109    0.042108
C        2.859588    2.043304    0.035985
C        2.987300    0.598312    0.012069
C        1.672164    0.132328    0.005786
C        4.024004   -0.350769   -0.004757
C        1.352598   -1.206217   -0.016142
C        2.351785   -2.156361   -0.032929
C        3.690102   -1.704529   -0.026864
H        5.064025   -0.042578   -0.000787
H        0.979051    3.251613    0.057958
H        3.659621    2.770573    0.047202
H        4.481081   -2.446996   -0.040081
O        0.763046    1.160243    0.023817
H        2.111154   -3.213535   -0.050340
F       -0.000510   -1.515226   -0.019803
Ni      -1.336619    0.286642    0.001849
C       -2.924511   -0.777626    0.030352
C       -2.788871   -1.522772    1.347732
H       -3.802029   -0.126589    0.023178
H       -1.872210   -2.118711    1.407319
H       -3.629138   -2.228776    1.441746
H       -2.839667   -0.854801    2.214471
C       -2.832863   -1.606990   -1.238951
H       -1.926379   -2.218582   -1.283850
H       -3.686391   -2.302506   -1.267479
H       -2.895188   -0.993586   -2.144243
C       -2.219768    1.952052   -0.778413
C       -2.242449    2.011918    0.606831
H       -3.101939    1.666257   -1.344392
H       -1.421766    2.422114   -1.349831
H       -3.143289    1.776797    1.166611
H       -1.464007    2.531873    1.161605

36
Ni-J-c_184, G=-864.153928 a.u., freq(imag)=i4.96
C       -1.525674    2.426110   -0.061697
C       -2.851329    2.172778   -0.023429
C       -3.013560    0.732687    0.003323
C       -1.715553    0.225518   -0.023209
C       -4.082607   -0.177661    0.045349
C       -1.387416   -1.119551   -0.010364
C       -2.450662   -2.018277    0.031567
C       -3.777022   -1.534136    0.058630
H       -5.112546    0.161548    0.066819
H       -0.943753    3.333782   -0.093136
H       -3.633633    2.919086   -0.015836
H       -4.582137   -2.261070    0.091205
O       -0.784590    1.235866   -0.063427
O       -0.026742   -1.421255   -0.041631
H       -2.285030   -3.088109    0.044687
C        0.268723   -2.837428   -0.091042
H       -0.103054   -3.323473    0.814925
H       -0.191908   -3.276586   -0.979865
H        1.347239   -2.937610   -0.147338
Ni       1.257226    0.400333   -0.003630
C        3.011898   -0.394276    0.037368
C        3.157180   -1.119717   -1.293762
H        3.746499    0.412710    0.088867
H        2.341280   -1.810993   -1.523294
H        4.082844   -1.715839   -1.281764
H        3.240571   -0.414998   -2.127441
C        3.075153   -1.207646    1.322780
H        2.276962   -1.946446    1.430292
H        4.026550   -1.761281    1.350471
H        3.056127   -0.562258    2.207236
C        1.948599    2.183191    0.756063
C        2.002565    2.213472   -0.627651
H        2.839994    2.006479    1.350561
H        1.091794    2.574985    1.298835
H        2.937924    2.062602   -1.158193
H        1.190832    2.630855   -1.218487

38
Ni-J-c_185, G=-1168.978528 a.u.
C       -3.931245    1.337514    0.609854
C       -2.622661    1.665377    0.338626
C       -1.517735    0.867666   -0.114023
C       -4.628828    0.096274    0.522035
C       -1.690763   -0.537557   -0.309168
C       -4.129182   -1.122865    0.154802
C       -2.784302   -1.413985   -0.212997
H       -4.544738    2.172047    0.942234
H       -2.390792    2.714283    0.488453
H       -5.683291    0.133920    0.781574
H       -4.814580   -1.966481    0.145888
C       -0.969111   -2.561858   -0.847011
H       -0.190379   -3.240077   -1.161350
C       -2.284880   -2.715312   -0.569248
H       -2.854828   -3.632905   -0.609388
O       -0.589799   -1.256054   -0.691138
P        0.035621    1.589651   -0.547226
C       -0.020878    3.345727    0.071875
H        0.971172    3.775007   -0.100646
H       -0.738951    3.953719   -0.487518
H       -0.239283    3.421071    1.142482
Ni       1.921066    0.273279    0.090344
C        3.070218   -0.792086    1.220335
C        3.188827   -2.248781    0.831002
H        4.029666   -0.288922    1.351552
H        3.581428   -2.835643    1.674606
H        3.882256   -2.392844   -0.003431
H        2.219368   -2.685046    0.560597
C        2.025595   -0.404609    2.216037
H        1.182211    0.227292    1.724872
H        1.465040   -1.249393    2.627171
H        2.382849    0.257123    3.008642
C        3.439082    0.961074   -1.202580
C        2.768898   -0.081413   -1.796460
H        4.401684    0.812652   -0.722481
H        3.142480    1.991918   -1.380921
H        3.184100   -1.084884   -1.789959
H        1.930616    0.098018   -2.462964

40
Ni-J-c_186, G=-1170.214399 a.u.
C        2.792538   -1.600130   -0.141089
C        1.678226   -0.749116   -0.027201
C        1.761126    0.641530    0.066948
C        3.060713    1.173615    0.044800
C        4.192094    0.350826   -0.068005
C        4.074401   -1.034854   -0.162005
H        3.203490    2.248205    0.116898
H        5.176714    0.807544   -0.081636
H        4.957200   -1.660649   -0.249038
C        0.422543    2.973170   -1.056312
H       -0.397943    3.691264   -0.954658
H        1.368079    3.511400   -0.940285
H        0.391039    2.543541   -2.061865
C        0.912435   -2.814650   -0.136758
H        0.105650   -3.531294   -0.149901
C        0.457042    2.583553    1.801359
H        1.384107    3.165178    1.796654
H       -0.387538    3.266394    1.940659
H        0.485038    1.887227    2.644606
O        0.519690   -1.488690   -0.022616
C        2.255788   -2.939800   -0.210688
H        2.807316   -3.864819   -0.303225
P        0.245740    1.648084    0.220091
Ni      -1.669576    0.260260    0.052887
C       -3.115316   -0.900708    0.626040
C       -2.378593   -0.744789    1.913790
H       -4.044361   -0.329154    0.575207
H       -1.461169   -0.039115    1.800370
H       -1.915568   -1.664946    2.279570
H       -2.948190   -0.241718    2.699269
C       -3.211359   -2.268846   -0.007308
H       -2.238272   -2.768165   -0.064184
H       -3.875610   -2.913892    0.586436
H       -3.638960   -2.221208   -1.013986
C       -1.890312    0.150513   -2.027122
C       -2.777288    1.088200   -1.554639
H       -2.211794   -0.861720   -2.252321
H       -0.912512    0.434159   -2.405736
H       -3.825692    0.847636   -1.409647
H       -2.520733    2.144033   -1.525321

34
Ni-J-c_187, G=-1185.957037 a.u.
C        4.061501   -1.404463   -0.260200
C        2.735410   -1.777213   -0.297057
C        1.532199   -1.011930   -0.152859
C        4.668055   -0.134802   -0.063179
C        1.587636    0.389048    0.075034
C        4.047840    1.070320    0.148512
C        2.650322    1.307379    0.213382
H        4.762755   -2.222610   -0.406759
H        2.552494   -2.834723   -0.465832
H        5.754404   -0.125767   -0.081869
H        4.680831    1.943587    0.282851
C        0.703268    2.386242    0.433628
H       -0.144953    3.040356    0.566430
C        2.041583    2.588058    0.444146
H        2.555867    3.526315    0.598061
O        0.406596    1.070418    0.211004
S        0.058226   -1.882837   -0.258166
Ni      -1.808141   -0.454405   -0.104521
C       -3.215567    0.698868   -0.716453
C       -2.363367    0.720275   -1.955280
H       -4.133436    0.117549   -0.824115
H       -1.424529    0.070871   -1.841340
H       -1.954804    1.707697   -2.190280
H       -2.849398    0.280451   -2.830034
C       -3.420549    1.992833    0.039988
H       -2.475412    2.507932    0.249327
H       -4.039496    2.684545   -0.550239
H       -3.942882    1.831923    0.988238
C       -2.340463   -0.724200    1.882685
C       -3.020274   -1.649842    1.121327
H       -2.830238    0.180670    2.230331
H       -1.393465   -0.978145    2.350969
H       -4.061067   -1.501015    0.850406
H       -2.618688   -2.647661    0.961024

32
Ni-J-c_188, G=-1147.499050 a.u.
C       -1.609713    2.310931    0.000030
C       -2.938130    2.053003   -0.000020
C       -3.088942    0.612481   -0.000031
C       -1.786732    0.106889    0.000014
C       -4.152521   -0.305456   -0.000074
C       -1.415672   -1.231982    0.000021
C       -2.500037   -2.123702   -0.000022
C       -3.829751   -1.662074   -0.000068
H       -5.186245    0.025954   -0.000112
H       -1.035314    3.224445    0.000054
H       -3.724038    2.796144   -0.000046
H       -4.631034   -2.396403   -0.000101
O       -0.866639    1.138355    0.000052
H       -2.301810   -3.191345   -0.000019
S        0.288352   -1.693291    0.000090
Ni       1.245870    0.338287    0.000062
C        3.035760   -0.464363   -0.000026
C        3.283886   -1.250740   -1.281276
H        3.676544    0.425158    0.000084
H        2.676792   -2.158818   -1.332638
H        4.344014   -1.549308   -1.331104
H        3.069350   -0.654875   -2.176003
C        3.283956   -1.251088    1.280995
H        2.676904   -2.159207    1.332132
H        4.344097   -1.549632    1.330695
H        3.069434   -0.655480    2.175895
C        1.914407    2.197624    0.689559
C        1.914399    2.197598   -0.689516
H        2.823038    2.024621    1.257891
H        1.072459    2.586640    1.256273
H        2.823023    2.024570   -1.257854
H        1.072445    2.586594   -1.256234

36
Ni-J-c_189, G=-1187.152975 a.u.
C       -1.628125    2.405901   -0.378984
C       -2.928744    2.184257   -0.090872
C       -3.070467    0.762601    0.146858
C       -1.789929    0.229291   -0.032076
C       -4.110390   -0.116359    0.488624
C       -1.473106   -1.115027    0.101003
C       -2.516828   -1.975960    0.450661
C       -3.817199   -1.471625    0.637213
H       -5.121392    0.248229    0.639635
H       -1.067035    3.291467   -0.634012
H       -3.704485    2.936502   -0.053648
H       -4.609847   -2.161668    0.907879
O       -0.888228    1.218042   -0.350649
H       -2.321428   -3.035842    0.580572
S        0.214348   -1.646380   -0.167326
C        0.198207   -1.971548   -1.983834
H        1.217385   -2.235118   -2.273230
H       -0.466926   -2.815799   -2.174718
H       -0.136837   -1.089498   -2.531413
Ni       1.290916    0.445872   -0.004006
C        3.005013   -0.309694    0.535921
C        3.488370   -1.385242   -0.421724
H        3.684054    0.546209    0.496070
H        2.903654   -2.308722   -0.354394
H        4.525415   -1.649338   -0.163815
H        3.502220   -1.045110   -1.463670
C        2.795295   -0.757334    1.974936
H        2.146431   -1.635097    2.052923
H        3.769893   -1.034600    2.406486
H        2.386747    0.037279    2.610342
C        1.873719    2.416537    0.482253
C        2.099680    2.181220   -0.853166
H        2.676862    2.365533    1.211103
H        0.947042    2.864872    0.831586
H        3.089874    1.937745   -1.227716
H        1.356016    2.434176   -1.606269

38
Ni-J-c_190, G=-878.586372 a.u.
C        0.822413    2.985046   -0.016022
C       -0.464903    3.389226    0.001534
C       -0.514865    1.112981    0.007000
H       -0.889424    4.381329    0.006693
N       -1.262441    2.249196    0.013562
N        0.780800    1.596200   -0.013125
C       -2.719687    2.415330    0.088903
H       -3.011483    2.657178    1.114620
H       -3.004392    3.238571   -0.570122
H       -3.227107    1.515668   -0.231262
H        1.733001    3.559348   -0.032671
C        1.896105    0.732557   -0.012568
C        3.207937    1.206595   -0.046886
N        1.582668   -0.569890    0.029595
C        4.243128    0.276443   -0.029670
H        3.425255    2.266302   -0.086669
C        2.597117   -1.454170    0.047322
C        3.935736   -1.082782    0.020911
H        5.274535    0.613366   -0.055018
H        2.324698   -2.502349    0.085310
H        4.710166   -1.841200    0.038540
Ni      -0.534349   -0.906479    0.009976
C       -2.471416   -1.192248   -0.046463
C       -3.035363   -0.715499   -1.388335
H       -2.587058   -2.280091   -0.046643
H       -2.766406    0.305813   -1.668072
H       -4.134689   -0.782979   -1.386393
H       -2.680888   -1.357538   -2.203005
C       -3.130275   -0.707686    1.247085
H       -2.901728    0.322246    1.524393
H       -4.225657   -0.795572    1.171759
H       -2.820030   -1.333179    2.092130
C       -0.279392   -2.924061    0.716101
C       -0.247241   -2.940165   -0.651794
H       -1.183713   -3.167285    1.264003
H        0.624872   -2.864560    1.314901
H       -1.124873   -3.196444   -1.235778
H        0.683740   -2.895154   -1.208955

40
Ni-J-c_191, G=-954.801084 a.u.
C        1.684398    2.208540    0.006031
C        0.678329    3.133808    0.001366
C       -0.350293    1.088445   -0.004099
H        0.715418    4.211918    0.001831
N       -0.523662    2.442642   -0.003142
N        1.020291    0.975493    0.002432
C       -1.777878    3.203774   -0.059386
H       -1.673959    4.085483    0.576440
H       -1.973462    3.520708   -1.087402
H       -2.603225    2.602364    0.300333
C        1.708139   -0.229087    0.002289
C        3.117290   -0.207912    0.010198
N        0.946256   -1.326500   -0.009515
C        3.748362   -1.463803    0.006337
C        1.584264   -2.508266   -0.014271
C        2.976564   -2.619432   -0.006278
H        4.832985   -1.520903    0.012324
H        0.963392   -3.397529   -0.025833
H        3.436711   -3.601210   -0.010560
C        3.808357    1.064865    0.019464
H        4.893489    1.063515    0.026974
C        3.116807    2.233809    0.017194
H        3.622203    3.193106    0.022657
Ni      -1.166219   -0.771054   -0.006728
C       -3.058440   -0.274798    0.024118
C       -3.452323    0.459991   -1.256194
H       -3.586980   -1.232652   -0.000778
H       -2.882215    1.368357   -1.454449
H       -4.517062    0.739277   -1.216727
H       -3.326617   -0.189109   -2.130587
C       -3.405643    0.370997    1.366295
H       -2.787135    1.231038    1.633739
H       -4.456066    0.702062    1.367580
H       -3.299509   -0.350641    2.184556
C       -1.685702   -2.753465    0.646167
C       -1.686077   -2.728090   -0.722640
H       -2.604849   -2.658502    1.214899
H       -0.815466   -3.065577    1.215925
H       -2.605514   -2.611984   -1.287206
H       -0.815139   -3.017925   -1.303309

36
Ni-J-c_192, G=-840.062424 a.u.
C        1.058955    2.964604   -0.033021
C        2.052744    0.672228   -0.011693
C        3.429171    0.835984   -0.032425
C       -0.223861    3.409952   -0.020194
C       -0.306030    1.133101    0.008251
H       -0.624251    4.411865   -0.024655
N       -1.044721    2.292972    0.002184
N        0.984114    1.589238   -0.015744
C       -2.490248    2.459014    0.112272
H       -2.787671    2.580920    1.158965
H       -2.779519    3.354569   -0.444256
H       -3.006816    1.603674   -0.307723
C        2.846183   -1.344350    0.034113
H        2.841442   -2.426997    0.067226
C        3.941314   -0.489399   -0.001898
H        4.984895   -0.777859   -0.004653
H        1.998360    3.492665   -0.060223
H        3.991103    1.760566   -0.064702
N        1.675098   -0.626227    0.028527
Ni      -0.307033   -0.907468    0.012292
C       -2.251962   -1.207859   -0.045449
C       -2.851821   -0.745757   -1.379643
H       -2.366041   -2.299932   -0.041628
H       -2.618311    0.289627   -1.644567
H       -3.950353   -0.851631   -1.386439
H       -2.467615   -1.358753   -2.204949
C       -2.961666   -0.728137    1.225491
H       -2.784999    0.321065    1.470195
H       -4.053795   -0.870365    1.152411
H       -2.622157   -1.306922    2.094019
C       -0.014471   -2.909175    0.725271
C        0.016473   -2.929365   -0.643899
H       -0.916436   -3.159565    1.274800
H        0.896749   -2.819002    1.306872
H       -0.860085   -3.195915   -1.225801
H        0.952308   -2.855815   -1.186895

38
Ni-J-c_193, G=-916.272638 a.u.
C        2.172216    1.755223   -0.007591
C        1.661135   -0.588673   -0.003151
C        3.006446   -0.959340   -0.010696
C        3.969380    0.097184   -0.019545
C        3.567068    1.418289   -0.019007
C        1.367442    2.879795   -0.005364
C       -0.060641    1.079579    0.004717
H        5.033240   -0.127017   -0.026330
H        4.295580    2.221576   -0.025098
H        1.617047    3.928841   -0.007231
N        0.045861    2.449434   -0.000858
N        1.250906    0.710754   -0.001515
C       -1.038639    3.421705    0.075066
H       -1.241271    3.695113    1.115813
H       -0.745500    4.318505   -0.476756
H       -1.941764    3.014106   -0.369467
C        1.580819   -2.717599    0.006900
H        1.135971   -3.705837    0.015391
C        2.931523   -2.395919   -0.004057
H        3.755375   -3.097927   -0.006592
N        0.775466   -1.580288    0.007762
Ni      -1.124915   -0.703403    0.008294
C       -2.921232    0.076843   -0.031390
C       -3.180058    0.779226   -1.366051
H       -3.597277   -0.787668   -0.003301
H       -2.469574    1.581183   -1.584322
H       -4.193799    1.213620   -1.394340
H       -3.110878    0.071202   -2.201455
C       -3.227780    0.896652    1.222324
H       -2.558274    1.747287    1.363195
H       -4.259081    1.287716    1.192730
H       -3.144817    0.277536    2.124408
C       -1.901128   -2.547905    0.744865
C       -1.901856   -2.589915   -0.626126
H       -2.800075   -2.307208    1.304140
H       -1.063530   -2.932865    1.316891
H       -2.801468   -2.383128   -1.197690
H       -1.066071   -3.009928   -1.175297

35
Ni-J-c_194, G=-822.877044 a.u.
C       -0.865081    1.639343   -0.000073
C       -0.972585    3.036077   -0.000077
C        0.340850    3.530849   -0.000290
C        1.184822    2.417055   -0.000389
N        0.469198    1.261199   -0.000277
H       -1.888350    3.613998    0.000021
H        0.651878    4.567664   -0.000381
H        2.263669    2.415679   -0.000509
C       -1.858750    0.612403    0.000079
C       -3.251465    0.853437    0.000232
N       -1.376622   -0.664513    0.000006
C       -4.132666   -0.211067    0.000227
H       -3.610387    1.876879    0.000339
C       -2.251726   -1.684413   -0.000048
C       -3.628864   -1.521027    0.000056
H       -5.204767   -0.033193    0.000336
H       -1.826365   -2.684258   -0.000202
H       -4.283114   -2.385982   -0.000000
Ni       0.746969   -0.652882    0.000164
C        2.715906   -0.557329    0.000310
C        3.241785    0.065475    1.293342
H        3.039343   -1.605436    0.000329
H        2.919535    1.098084    1.441759
H        4.344400    0.058007    1.299160
H        2.911568   -0.504970    2.170739
C        3.242193    0.065525   -1.292527
H        2.920024    1.098146   -1.441013
H        4.344809    0.058032   -1.298001
H        2.912232   -0.504861   -2.170056
C        0.834229   -2.623525   -0.689217
C        0.834078   -2.624199    0.687955
H        1.754697   -2.730363   -1.253831
H       -0.081515   -2.746157   -1.259557
H        1.754510   -2.731596    1.252519
H       -0.081669   -2.747395    1.258160

35
Ni-J-c_195, G=-843.121681 a.u.
C        1.746238   -2.642474    0.000007
C        3.090726   -2.453644   -0.000013
C        3.309346   -1.040952   -0.000019
C        2.077481   -0.446586   -0.000003
O        1.104419   -1.422633    0.000014
H        1.113117   -3.515307    0.000020
H        3.844764   -3.227820   -0.000022
H        4.267621   -0.541595   -0.000035
C        1.597182    0.919254    0.000001
C        2.512983    1.981498    0.000011
N        0.247805    1.128246   -0.000002
C        2.051219    3.289157    0.000018
H        3.575964    1.769144    0.000014
C       -0.175020    2.409845    0.000007
C        0.673205    3.508257    0.000017
H        2.750110    4.119624    0.000026
H       -1.242615    2.560040    0.000004
H        0.254670    4.508404    0.000023
Ni      -0.927704   -0.556513   -0.000002
C       -2.726686    0.213731   -0.000023
C       -2.964291    0.960613   -1.307422
H       -3.377512   -0.663766   -0.000055
H       -2.318536    1.826923   -1.467642
H       -4.001489    1.329549   -1.322813
H       -2.848867    0.299010   -2.172994
C       -2.964351    0.960559    1.307395
H       -2.318552    1.826819    1.467716
H       -4.001527    1.329560    1.322720
H       -2.849037    0.298903    2.172940
C       -1.666623   -2.398656    0.688013
C       -1.666604   -2.398677   -0.687989
H       -2.573026   -2.213750    1.255964
H       -0.832622   -2.798871    1.259066
H       -2.572991   -2.213788   -1.255970
H       -0.832587   -2.798909   -1.259007

37
Ni-J-c_196, G=-919.317885 a.u.
C        4.073124   -0.451509    0.000022
C        2.856378   -1.150353    0.000191
C        1.555046   -0.602985    0.000155
C        4.273436    0.927753   -0.000213
C        1.093796    0.707527   -0.000030
C        3.330652    1.965018   -0.000335
C        1.935134    1.898928   -0.000253
H        4.969656   -1.066702    0.000083
H        5.312138    1.246305   -0.000314
H        3.744950    2.971167   -0.000514
O        0.631862   -1.610549    0.000359
N       -0.222098    1.048148   -0.000016
C       -0.245857    2.427352   -0.000200
H       -1.186502    2.956511   -0.000186
C        1.333431   -2.808151    0.000529
C        2.662955   -2.585752    0.000436
H        3.439849   -3.337425    0.000529
H        0.726693   -3.700669    0.000700
C        1.015969    2.981080   -0.000357
H        1.260526    4.034229   -0.000518
Ni      -1.540012   -0.418232    0.000092
C       -3.206525    0.591898    0.000498
C       -3.298585    1.375632   -1.297943
H       -3.967324   -0.193229    0.000546
H       -2.533681    2.148292   -1.402777
H       -4.276822    1.879974   -1.338470
H       -3.240429    0.721649   -2.174700
C       -3.297838    1.375142    1.299293
H       -2.532952    2.147858    1.403892
H       -4.276113    1.879346    1.340644
H       -3.239043    0.720849    2.175779
C       -2.430912   -2.164745    0.687372
C       -2.430538   -2.163742   -0.689926
H       -3.318948   -1.908475    1.257352
H       -1.631206   -2.637784    1.253236
H       -3.318191   -1.906608   -1.260118
H       -1.630460   -2.635990   -1.255931

33
Ni-J-c_197, G=-804.610672 a.u.
C        2.523738   -1.826782    0.000088
C        3.732170   -1.210744    0.000012
C        3.492612    0.202743   -0.000034
C        2.133853    0.381853    0.000015
O        1.525170   -0.864398    0.000099
H        2.195320   -2.853425    0.000131
H        4.694651   -1.704164   -0.000012
H        4.234045    0.988239   -0.000104
C        1.213634    1.478244   -0.000026
C        1.459115    2.850345   -0.000037
N       -0.156897    1.233279    0.000015
C        0.196722    3.478745   -0.000004
H        2.432236    3.325052   -0.000061
C       -0.753469    2.464820    0.000034
H       -0.003630    4.542552   -0.000003
H       -1.827146    2.570182    0.000074
Ni      -0.674704   -0.615750    0.000028
C       -2.607007   -0.347151   -0.000024
C       -3.051890    0.323769   -1.294927
H       -2.998744   -1.370786   -0.000149
H       -2.632987    1.322556   -1.429599
H       -4.150203    0.417028   -1.306462
H       -2.768657   -0.272976   -2.170173
C       -3.051857    0.323457    1.295057
H       -2.632889    1.322186    1.429985
H       -4.150164    0.416784    1.306617
H       -2.768659   -0.273534    2.170146
C       -0.846842   -2.572909    0.688970
C       -0.846774   -2.572753   -0.689337
H       -1.768519   -2.653136    1.256835
H        0.069094   -2.721292    1.254796
H       -1.768387   -2.652851   -1.257326
H        0.069230   -2.721008   -1.255087

39
Ni-J-s_001, G=-895.741223 a.u.
C       -3.637766    1.118246   -0.014821
C       -2.672820    2.072640   -0.064328
C       -1.645243    0.013465    0.025527
N       -3.002066   -0.115505    0.035746
H       -4.712476    1.216271   -0.013666
H       -2.738284    3.146466   -0.122170
C        0.139634    3.201824   -0.070034
C        1.494444    3.198879   -0.027438
H       -0.570256    4.010436   -0.122547
H        2.192434    4.021679   -0.027985
N       -0.204182    1.865334   -0.044085
N       -1.486692    1.358579   -0.039160
N        1.914591    1.877813    0.022582
C        0.859769    1.006327    0.014060
C       -3.749598   -1.368683    0.169395
H       -3.822009   -1.661475    1.220695
H       -4.754919   -1.220210   -0.228234
H       -3.264948   -2.159427   -0.400406
C        3.350444    1.596787    0.158478
H        3.651502    1.699625    1.204402
H        3.581020    0.598918   -0.190491
H        3.897620    2.321619   -0.447971
Ni       0.223706   -0.943323    0.009043
C        2.744272   -1.502994    1.299677
C        2.011308   -1.773017   -0.017894
H        2.234609   -2.005223    2.130776
H        3.767393   -1.910549    1.262947
H        2.821112   -0.450346    1.577444
H        1.820524   -2.850966   -0.026757
C        2.741769   -1.476176   -1.332432
H        2.765575   -0.421758   -1.619899
H        3.782611   -1.834905   -1.290154
H        2.261434   -2.002949   -2.165531
C       -0.608353   -2.854872    0.580862
C       -0.565510   -2.789021   -0.785027
H       -1.494618   -2.581281    1.142465
H        0.165036   -3.366467    1.144286
H       -1.411970   -2.450511   -1.374421
H        0.239191   -3.249891   -1.347711

41
Ni-J-s_002, G=-971.951020 a.u.
C       -3.323068   -1.390995   -0.012549
C       -3.051663   -0.043782   -0.019206
C       -1.035391   -1.204905    0.012754
N       -2.105890   -2.060007    0.009477
H       -4.267034   -1.913804   -0.017938
C       -1.626442    2.370303    0.003550
C       -0.589166    3.267990    0.013986
H       -0.599433    4.346795    0.017353
N       -0.967303    1.149571    0.006804
N       -1.661435   -0.015899   -0.005689
N        0.595903    2.547836    0.019727
C        0.386326    1.187044    0.016087
C       -2.013813   -3.521150   -0.025148
H       -2.825472   -3.947083    0.568203
H       -2.089581   -3.884454   -1.054306
H       -1.062987   -3.833938    0.403270
C        1.876498    3.261955    0.093411
H        2.128065    3.476610    1.135410
H        2.664658    2.669300   -0.357573
H        1.777743    4.200742   -0.455106
C       -3.067943    2.381577   -0.014715
H       -3.580490    3.336356   -0.018846
C       -3.761543    1.210044   -0.025275
H       -4.845064    1.199928   -0.037592
Ni       1.084972   -0.776751    0.009602
C        3.467175    0.395824    1.183781
C        2.998328   -0.333700   -0.073968
H        3.350831   -0.239165    2.070111
H        4.538396    0.641251    1.106052
H        2.933076    1.324110    1.391665
H        3.508626   -1.302452   -0.072697
C        3.311512    0.311595   -1.424842
H        2.732281    1.212984   -1.641614
H        4.378552    0.579457   -1.483596
H        3.114896   -0.386382   -2.247568
C        1.598070   -2.705562    0.796598
C        1.554376   -2.799616   -0.569039
H        0.736686   -2.936954    1.415794
H        2.538927   -2.589851    1.324653
H        0.660004   -3.118318   -1.093308
H        2.459631   -2.756356   -1.165990

23
Ni-J-s_003, G=-1363.833887 a.u., freq(imag)=i17.17
C       -2.484446   -1.456282   -0.040726
H       -3.072679   -2.365310   -0.075492
C       -3.020604   -0.245328    0.046991
H       -4.091998   -0.088255    0.091120
Cl      -2.090770    1.226054    0.106827
Cl      -0.760440   -1.764450   -0.116391
Ni       0.448612    0.383609   -0.012195
C        2.378773   -1.303284   -1.140090
C        2.216148   -0.408661    0.075478
H        2.205539   -0.770930   -2.081928
H        3.419761   -1.661701   -1.169549
H        1.740166   -2.191782   -1.116828
H        2.922427    0.423468    0.037529
C        2.240566   -1.081205    1.437466
H        1.568936   -1.942378    1.507727
H        3.260226   -1.455642    1.621340
H        2.013188   -0.388305    2.255851
C        1.105497    2.147194   -0.863605
C        1.121397    2.270429    0.513932
H        0.256972    2.486884   -1.454379
H        2.015825    1.940121   -1.419160
H        0.286919    2.721364    1.047062
H        2.040159    2.166969    1.084066

29
Ni-J-s_004, G=-1517.451584 a.u., freq(imag)=i6.01
C       -3.017175   -1.586568   -0.187599
C       -1.930591   -0.719917   -0.097015
C       -2.123447    0.647768    0.089407
C       -3.412333    1.168048    0.188727
C       -4.503645    0.303926    0.098161
C       -4.307512   -1.065510   -0.088641
H       -2.853139   -2.648760   -0.333902
H       -3.553226    2.233553    0.334828
H       -5.507920    0.707555    0.174724
H       -5.157354   -1.736425   -0.158900
Cl      -0.753545    1.751991    0.212547
Cl      -0.305861   -1.417512   -0.233058
Ni       1.401914    0.332172   -0.031644
C        2.877870   -1.964927   -0.831587
C        2.897890   -0.872181    0.220596
H        2.888722   -1.566594   -1.851796
H        3.789756   -2.571994   -0.719783
H        2.030536   -2.650289   -0.730702
H        3.802639   -0.267585    0.127793
C        2.666949   -1.301162    1.660526
H        1.765027   -1.908308    1.788412
H        3.518149   -1.923613    1.980339
H        2.627143   -0.453238    2.354724
C        2.465856    1.683014   -1.162940
C        2.565467    2.031669    0.173166
H        1.711914    2.134112   -1.805298
H        3.265020    1.149045   -1.669169
H        1.906279    2.780829    0.606685
H        3.446781    1.789811    0.759946

23
Ni-J-s_005, G=-643.109994 a.u.
C        2.450229   -1.290030    0.007871
H        3.010055   -2.214033    0.015347
C        2.915185   -0.052888   -0.003309
H        3.951360    0.255905   -0.007009
F        2.021244    0.980789   -0.011422
F        1.083997   -1.472994    0.010718
Ni      -0.218767    0.324139   -0.001743
C       -1.830169   -1.364429    1.288138
C       -1.896235   -0.571216   -0.003959
H       -1.855484   -0.723710    2.175546
H       -2.712897   -2.021198    1.343589
H       -0.953855   -2.020476    1.341400
H       -2.711228    0.156091   -0.004999
C       -1.819848   -1.357061   -1.300150
H       -0.940764   -2.009754   -1.351869
H       -2.699348   -2.017420   -1.364026
H       -1.842894   -0.711833   -2.184365
C       -0.864032    2.119500    0.703472
C       -0.867594    2.127101   -0.683858
H       -0.009081    2.500700    1.260197
H       -1.780453    1.982601    1.271251
H       -0.015406    2.514311   -1.240675
H       -1.786926    1.996903   -1.248474

29
Ni-J-s_006, G=-796.734293 a.u.
C        2.780226   -1.539736   -0.000033
C        1.713668   -0.662666   -0.000009
C        1.891506    0.710110    0.000022
C        3.155171    1.270267    0.000031
C        4.250573    0.398691    0.000007
C        4.066374   -0.986770   -0.000025
H        2.610110   -2.610965   -0.000058
H        3.273759    2.348495    0.000056
H        5.253851    0.811232    0.000013
H        4.926044   -1.648306   -0.000044
F        0.405562   -1.127800   -0.000015
F        0.756529    1.489685    0.000045
Ni      -1.221834    0.327589    0.000009
C       -2.416261   -1.688633    1.293622
C       -2.652218   -0.929711    0.000011
H       -2.572279   -1.064787    2.179936
H       -3.140610   -2.516238    1.354648
H       -1.420238   -2.142229    1.343973
H       -3.608931   -0.402202   -0.000025
C       -2.416243   -1.688745   -1.293532
H       -1.420255   -2.142421   -1.343798
H       -3.140661   -2.516291   -1.354540
H       -2.572165   -1.064950   -2.179899
C       -2.277179    1.923149    0.693333
C       -2.277149    1.923067   -0.693499
H       -1.535927    2.494976    1.249574
H       -3.137570    1.577696    1.259981
H       -1.535880    2.494837   -1.249774
H       -3.137518    1.577546   -1.260139

31
Ni-J-s_007, G=-632.731940 a.u.
N        0.058068    1.676548   -0.254805
C       -1.121482    2.180415   -0.204671
H       -1.307760    3.239071   -0.398555
C       -2.259219    1.305565    0.110445
H       -3.248146    1.748657    0.253789
N       -2.043640    0.047149    0.198660
C        1.152954    2.575155   -0.616572
H        1.877896    2.608746    0.200751
H        1.657971    2.180349   -1.502066
H        0.796191    3.589950   -0.822432
C       -3.157520   -0.836004    0.527448
H       -3.336293   -1.518344   -0.310463
H       -2.887528   -1.439647    1.399920
H       -4.079020   -0.282563    0.738327
Ni       0.032143   -0.391291   -0.015327
C        1.745388   -0.125032    1.894827
C        1.889075   -0.700556    0.490822
H        0.784206   -0.387546    2.367741
H        2.516245   -0.555212    2.552400
H        1.854056    0.963253    1.922554
H        1.944268   -1.790966    0.537999
C        3.053617   -0.185514   -0.332440
H        3.134069    0.902466   -0.341373
H        3.991631   -0.567137    0.097974
H        3.019176   -0.538208   -1.369002
C       -0.317755   -2.445092   -0.394517
C        0.133574   -1.817008   -1.536463
H       -1.377654   -2.602942   -0.229111
H        0.345230   -3.045647    0.220609
H       -0.565463   -1.431322   -2.275766
H        1.168134   -1.894265   -1.854410

37
Ni-J-s_008, G=-861.383010 a.u.
C        1.235286    2.213968    0.000468
C        0.867253    3.556000    0.000258
C       -0.486204    3.873147   -0.000283
C       -1.409305    2.831956   -0.000458
C       -0.969178    1.504942   -0.000094
N        0.357409    1.195390    0.000249
H       -0.822099    4.905262   -0.000561
H        2.278995    1.947823    0.000807
H        1.634977    4.321803    0.000468
H       -2.467649    3.058319   -0.000924
C       -1.911921    0.365643   -0.000026
C       -3.302654    0.523834    0.000236
N       -1.341096   -0.860928   -0.000115
C       -4.123060   -0.600479    0.000297
H       -3.750189    1.509467    0.000470
C       -2.143092   -1.938038   -0.000049
C       -3.532496   -1.861412    0.000129
H       -5.202805   -0.489711    0.000503
H       -1.659917   -2.908122   -0.000118
H       -4.125272   -2.769501    0.000172
Ni       0.770534   -0.806497   -0.000041
C        3.261247   -0.099770    1.308758
C        2.744776   -0.700823   -0.000050
H        2.949477   -0.702884    2.169385
H        4.362019   -0.098858    1.301294
H        2.947247    0.927411    1.510001
H        3.071616   -1.743591   -0.000378
C        3.261121   -0.098990   -1.308550
H        2.947008    0.928273   -1.509189
H        4.361894   -0.097992   -1.301155
H        2.949352   -0.701653   -2.169495
C        0.928627   -2.801106    0.686877
C        0.928548   -2.800939   -0.687482
H        0.020045   -2.947935    1.263333
H        1.851369   -2.878853    1.252091
H        0.019887   -2.947636   -1.263846
H        1.851216   -2.878539   -1.252836

39
Ni-J-s_009, G=-937.604578 a.u.
C       -0.303839    3.527325   -0.000130
C       -1.658993    3.276817    0.000012
C       -2.108394    1.938307    0.000063
C       -1.130026    0.912202   -0.000015
C        0.593489    2.446391   -0.000187
C       -3.500998    1.591258    0.000166
C       -1.554944   -0.458568   -0.000045
C       -2.937533   -0.772310    0.000042
C       -3.901377    0.289285    0.000161
C       -3.295348   -2.138927   -0.000008
H       -4.344480   -2.420657    0.000053
C       -2.302717   -3.097613   -0.000132
C       -0.958628   -2.686145   -0.000211
H       -4.232048    2.394189    0.000248
H        0.087362    4.538709   -0.000203
H       -2.380823    4.088587    0.000070
H        1.654454    2.639726   -0.000317
H       -4.956851    0.034287    0.000242
H       -2.537416   -4.156410   -0.000171
H       -0.171453   -3.432786   -0.000303
N       -0.582732   -1.408717   -0.000184
N        0.215048    1.167370   -0.000107
Ni       1.352392   -0.538941   -0.000109
C        3.370281    1.070530    1.306423
C        3.131978    0.312315    0.000091
H        3.303935    0.400057    2.171133
H        4.387471    1.491411    1.305604
H        2.685501    1.901422    1.493591
H        3.834360   -0.525239    0.000269
C        3.370620    1.070271   -1.306329
H        2.685880    1.901119   -1.493845
H        4.387804    1.491167   -1.305328
H        3.304510    0.399626   -2.170923
C        2.245285   -2.327809    0.687534
C        2.245506   -2.328052   -0.686850
H        1.455943   -2.803733    1.261898
H        3.129821   -2.054388    1.253289
H        1.456400   -2.804149   -1.261393
H        3.130275   -2.054830   -1.252335

37
Ni-J-s_010, G=-786.307080 a.u.
C        3.203979    1.046223    0.003272
C        1.812897    0.618708   -0.000747
C        4.200956    0.130194    0.004875
C        1.517420   -0.850730   -0.002106
C        2.647728   -1.767124   -0.000722
C        3.917225   -1.292790    0.002748
H        5.237497    0.453294    0.007932
H        4.752119   -1.987042    0.004292
N        0.261384   -1.208357   -0.005111
N        0.780813    1.406353   -0.004351
H        3.434320    2.103920    0.005141
H        2.472537   -2.834353   -0.001685
C        1.012268    2.852961   -0.005430
H        0.064223    3.387001   -0.011488
H        1.568572    3.163990    0.886602
H        1.577976    3.160988   -0.892505
C       -0.008080   -2.652246   -0.010087
H        0.415537   -3.127884    0.881748
H       -1.074067   -2.834111   -0.015864
H        0.424366   -3.123195   -0.900123
Ni      -1.049674    0.353363   -0.000886
C       -2.870156   -1.452094    1.315944
C       -2.730563   -0.676296    0.005843
H       -2.912386   -0.770371    2.173226
H       -3.817315   -2.013327    1.308038
H       -2.077193   -2.175096    1.518366
H       -3.521275    0.078175    0.012978
C       -2.885241   -1.443623   -1.307605
H       -2.091815   -2.161403   -1.526481
H       -3.829572   -2.009387   -1.290504
H       -2.942400   -0.756229   -2.159446
C       -2.139189    2.045651    0.689426
C       -2.145448    2.044685   -0.682650
H       -1.395446    2.593652    1.260495
H       -2.987322    1.680059    1.258846
H       -1.406859    2.591691   -1.261365
H       -2.998793    1.678393   -1.243749

35
Ni-J-s_011, G=-860.102949 a.u.
C       -3.134934   -0.684844   -0.000001
C       -1.687483   -0.518351    0.000098
C       -3.930586    0.417302   -0.000166
C       -1.120763    0.794177   -0.000048
C       -1.989080    1.957679   -0.000128
C       -3.339267    1.775231   -0.000246
C       -1.057721    3.086629   -0.000168
H       -1.310906    4.137613   -0.000203
C        0.187691    2.551465   -0.000150
H       -5.014311    0.342030   -0.000194
H       -4.022935    2.619750   -0.000387
H        1.138355    3.061097   -0.000169
N        0.152124    1.113750   -0.000154
C       -2.049576   -2.665267    0.000582
H       -1.749651   -3.704293    0.000885
N       -1.036403   -1.645888    0.000489
C       -3.303168   -2.144880    0.000285
H       -4.237684   -2.688674    0.000296
Ni       1.316628   -0.499003   -0.000119
C        3.181114    1.170653    1.296562
C        3.046308    0.388600    0.000438
H        3.065213    0.529798    2.177456
H        4.192119    1.604277    1.347799
H        2.472252    1.998024    1.384483
H        3.757555   -0.441722    0.000408
C        3.181666    1.171098   -1.295370
H        2.472866    1.998514   -1.383331
H        4.192703    1.604720   -1.346020
H        3.066137    0.530540   -2.176527
C        2.081025   -2.332023    0.685545
C        2.080857   -2.331368   -0.687220
H        1.223460   -2.698780    1.244343
H        2.989926   -2.157957    1.254419
H        1.223195   -2.697742   -1.246134
H        2.989592   -2.156748   -1.256204

37
Ni-J-s_012, G=-899.074057 a.u.
C       -3.940142   -0.688021   -0.000021
C       -2.683499   -1.301629   -0.000033
C       -1.412031   -0.622056   -0.000042
C       -4.251693    0.678860   -0.000010
C       -1.120791    0.741826   -0.000039
C       -3.415182    1.803423   -0.000006
C       -2.017242    1.866445   -0.000019
H       -4.796774   -1.361152   -0.000018
H       -5.316167    0.903576    0.000002
H       -3.928854    2.764191    0.000008
C        0.139944    2.518639   -0.000025
H        1.054010    3.094666   -0.000022
C       -1.149767    3.005883   -0.000010
H       -1.447596    4.046054    0.000004
N        0.177686    1.137023   -0.000047
C       -2.334572   -2.690775   -0.000035
H       -3.018591   -3.529221   -0.000033
C       -0.953340   -2.745467   -0.000042
H       -0.329989   -3.633298   -0.000052
N       -0.381628   -1.491954   -0.000050
Ni       1.401724   -0.430598    0.000043
C        3.174289    1.449637    1.287817
C        3.048815    0.635902    0.000059
H        3.155441    0.802420    2.173737
H        4.131740    1.996271    1.306962
H        2.376535    2.186663    1.411317
H        3.864012   -0.099034    0.000373
C        3.174752    1.449043   -1.288028
H        2.377056    2.186022   -1.412151
H        4.132216    1.995658   -1.307073
H        3.156220    0.801432   -2.173667
C        2.437742   -2.115184    0.688306
C        2.437915   -2.115199   -0.687972
H        1.684008   -2.657475    1.250415
H        3.295112   -1.762969    1.253428
H        1.684320   -2.657513   -1.250247
H        3.295422   -1.763005   -1.252895

39
Ni-J-s_013, G=-825.197379 a.u.
C        4.146727    0.746977   -0.274021
C        2.861913    1.274566   -0.275240
C        1.582714    0.691131   -0.038420
C        4.581704   -0.549552   -0.000277
C        1.336483   -0.767373    0.032817
C        3.751216   -1.633697    0.266528
C        2.361327   -1.726353    0.260823
H        4.929802    1.470029   -0.499636
H        5.653940   -0.727158    0.003790
H        4.258717   -2.570721    0.493005
N        0.046020   -1.120126   -0.075614
N        0.475845    1.422489    0.068229
C        0.630513    2.869390    0.080120
H        1.390510    3.192239    0.805179
H        0.920764    3.271050   -0.904047
H       -0.304700    3.353444    0.361924
H        2.832130    2.332330   -0.507620
H        2.002826   -2.722363    0.486622
C       -0.220195   -2.550583   -0.140892
H        0.425457   -3.040641   -0.882747
H       -0.058469   -3.051787    0.826259
H       -1.247526   -2.727933   -0.432187
Ni      -1.237382    0.354240    0.026465
C       -3.113336   -1.675164    1.128472
C       -2.915401   -0.726216   -0.058871
H       -3.102206   -1.118708    2.074425
H       -4.094644   -2.174195    1.059921
H       -2.363352   -2.463734    1.214795
H       -3.715551    0.015664    0.043187
C       -3.120519   -1.339091   -1.449686
H       -2.324785   -2.015186   -1.774393
H       -4.062165   -1.912151   -1.486741
H       -3.192784   -0.552846   -2.211916
C       -2.354219    1.884760    0.898117
C       -2.393207    2.031256   -0.473051
H       -1.639870    2.426787    1.509067
H       -3.170708    1.420063    1.440130
H       -1.718805    2.701561   -0.994078
H       -3.239244    1.678686   -1.052783

39
Ni-J-s_014, G=-712.458617 a.u.
C       -1.033840    2.162692    0.038033
H       -1.130441    3.246789    0.093239
C       -2.094054    1.392000   -0.152160
H       -3.089226    1.824777   -0.260034
N        0.312731    1.638306    0.182019
N       -1.992092   -0.045745   -0.225720
C        1.155515    2.372824   -0.807885
H        1.096846    3.454289   -0.627122
H        2.193663    2.061050   -0.719048
H        0.796535    2.163098   -1.816906
C       -2.353729   -0.479471   -1.607853
H       -2.318661   -1.569110   -1.671303
H       -3.365608   -0.144742   -1.874043
H       -1.642774   -0.055089   -2.320311
C        0.775088    1.970764    1.567598
H        1.804626    1.641622    1.697957
H        0.719977    3.054041    1.739988
H        0.135559    1.463488    2.292233
C       -2.964038   -0.617984    0.746014
H       -3.987633   -0.297603    0.508852
H       -2.932707   -1.708582    0.713081
H       -2.715097   -0.278027    1.753411
Ni       0.153767   -0.479711    0.057524
C        3.166821   -0.250904    0.511288
C        2.051340   -0.936061   -0.263164
H        3.040511   -0.356782    1.594821
H        4.123055   -0.733422    0.258871
H        3.292199    0.810185    0.281551
H        2.104331   -1.998163   -0.015033
C        2.116718   -0.791001   -1.782496
H        2.114161    0.247849   -2.123078
H        3.051223   -1.241321   -2.152431
H        1.300655   -1.322880   -2.289939
C        0.027664   -2.000632    1.481399
C       -0.273267   -2.554963    0.255851
H       -0.761562   -1.669068    2.151852
H        1.013449   -2.097464    1.924941
H       -1.301881   -2.703104   -0.052120
H        0.463531   -3.111430   -0.313950

45
Ni-J-s_015, G=-866.054067 a.u.
C        3.222537    0.837855   -0.270751
C        1.891216    0.464958   -0.040370
C        1.545456   -0.889862   -0.043690
C        2.541330   -1.849756   -0.272518
C        3.858324   -1.470313   -0.517378
C        4.201698   -0.119824   -0.517620
H        3.506891    1.883605   -0.259578
H        2.303944   -2.906213   -0.262690
H        4.609928   -2.231085   -0.702708
H        5.225166    0.190105   -0.703299
C        0.118890   -1.736254    1.699084
H       -0.893442   -2.031442    1.966410
H        0.794896   -2.586811    1.847107
H        0.439914   -0.923178    2.349858
C        1.006268    1.915004    1.667073
H        0.249866    2.667329    1.899161
H        0.881368    1.072059    2.346858
H        1.997637    2.354202    1.834590
N        0.156722   -1.291841    0.265988
N        0.858938    1.462952    0.250172
C        1.016076    2.649079   -0.635196
H        0.199954    3.350318   -0.457569
H        1.948292    3.187826   -0.435329
H        1.009871    2.331618   -1.679730
C       -0.242418   -2.445705   -0.590861
H        0.389641   -3.319202   -0.407683
H       -1.262811   -2.723653   -0.352641
H       -0.172154   -2.162000   -1.641924
Ni      -1.094047    0.380586   -0.011200
C       -3.205240   -1.482331    1.035847
C       -2.878955   -0.560815   -0.137619
H       -2.987123   -1.020397    2.006120
H       -4.285563   -1.692816    1.026552
H       -2.710205   -2.457303    0.996707
H       -3.553892    0.290837   -0.037389
C       -3.147653   -1.184244   -1.509993
H       -2.626611   -2.128178   -1.680618
H       -4.222549   -1.403953   -1.597184
H       -2.892817   -0.515904   -2.339934
C       -2.143597    2.231198    0.290598
C       -2.077283    1.987310   -1.056523
H       -1.433410    2.888650    0.778439
H       -3.024251    1.986708    0.875632
H       -1.304826    2.428764   -1.676354
H       -2.903905    1.538122   -1.592831

23
Ni-J-s_016, G=-593.897424 a.u.
C        2.816880   -0.192802   -0.000212
H        3.913376   -0.129482   -0.000259
C        2.102481   -1.540349    0.000476
H        2.653314   -2.489455    0.000751
O        2.102432    0.796949   -0.000673
O        0.876887   -1.513069    0.000737
Ni      -0.050240    0.307471   -0.000150
C       -1.928845   -1.222706    1.289863
C       -1.832491   -0.426143   -0.000162
H       -1.787044   -0.600347    2.180669
H       -2.940487   -1.651761    1.363855
H       -1.224751   -2.059821    1.322802
H       -2.531292    0.414436   -0.000211
C       -1.928035   -1.222156   -1.290603
H       -1.223846   -2.059207   -1.323508
H       -2.939571   -1.651349   -1.365294
H       -1.785901   -0.599434   -2.181110
C       -0.616439    2.196448    0.688706
C       -0.616895    2.196827   -0.687500
H        0.266762    2.504910    1.245050
H       -1.536701    2.100102    1.257873
H        0.265934    2.505612   -1.244259
H       -1.537552    2.100839   -1.256087

29
Ni-J-s_017, G=-747.500715 a.u.
C        2.657432   -1.610959   -0.000015
C        1.523677   -0.719849   -0.000030
C        1.760323    0.799464   -0.000025
C        3.120280    1.295269    0.000013
C        4.130018    0.389186    0.000028
C        3.898824   -1.059460    0.000016
H        2.485782   -2.682080   -0.000020
H        3.286125    2.367362    0.000019
H        5.161507    0.729124    0.000049
H        4.773498   -1.703426    0.000035
O        0.333333   -1.082517   -0.000052
O        0.738450    1.497965   -0.000066
Ni      -1.063049    0.346858   -0.000021
C       -2.380787   -1.711703    1.288149
C       -2.524050   -0.916566    0.000049
H       -2.443745   -1.078748    2.180788
H       -3.207567   -2.435982    1.354657
H       -1.448074   -2.282543    1.324469
H       -3.451592   -0.337011    0.000102
C       -2.380892   -1.711613   -1.288119
H       -1.448185   -2.282457   -1.324547
H       -3.207676   -2.435890   -1.354606
H       -2.443925   -1.078606   -2.180716
C       -2.218473    1.956379    0.687295
C       -2.218662    1.956308   -0.687183
H       -1.478759    2.528748    1.243177
H       -3.056488    1.564328    1.256435
H       -1.479103    2.528629   -1.243323
H       -3.056831    1.564198   -1.256054

31
Ni-J-s_018, G=-786.442381 a.u.
C        4.004623    0.968794    0.000145
C        2.710246    1.473689    0.000238
C        1.460826    0.808585    0.000137
C        4.451057   -0.356294   -0.000081
C        1.262723   -0.657943   -0.000114
C        3.662429   -1.506180   -0.000272
C        2.275461   -1.637782   -0.000286
H        4.788027    1.724964    0.000265
H        5.527793   -0.505216   -0.000113
H        4.207820   -2.448443   -0.000434
H        2.606780    2.556392    0.000417
H        1.880084   -2.650835   -0.000456
O        0.378472    1.496455    0.000250
O        0.028692   -1.040787   -0.000192
Ni      -1.255329    0.367687    0.000101
C       -2.628683   -1.739320    1.276413
C       -2.723524   -0.908294    0.000245
H       -2.717672   -1.119286    2.177678
H       -3.438794   -2.486141    1.315199
H       -1.676963   -2.277415    1.327708
H       -3.662143   -0.338444    0.000334
C       -2.629054   -1.739450   -1.275865
H       -1.677379   -2.277604   -1.327346
H       -3.439218   -2.486227   -1.314366
H       -2.718234   -1.119511   -2.177176
C       -2.415208    1.930174    0.689114
C       -2.415527    1.929355   -0.690137
H       -1.696135    2.530977    1.238967
H       -3.243582    1.518008    1.257545
H       -1.696655    2.529638   -1.240828
H       -3.244043    1.516558   -1.257898

31
Ni-J-s_019, G=-673.636024 a.u.
C       -2.338001    1.071018    0.451719
H       -3.343554    1.252520    0.816785
C       -1.378717    1.990070    0.460786
H       -1.512137    2.998857    0.834505
O       -2.038127   -0.209917    0.041174
C        0.548825    2.747770   -0.675936
H        0.478892    3.655953   -0.070744
H        1.592608    2.477770   -0.806243
H        0.062734    2.895571   -1.643949
C       -3.133441   -0.907011   -0.597911
H       -4.021964   -0.850225    0.037973
H       -3.339172   -0.468200   -1.578347
H       -2.831127   -1.948146   -0.702927
O       -0.097328    1.657121    0.034542
Ni       0.175602   -0.428200    0.019376
C        2.519410    0.456802    1.265355
C        2.111608   -0.476085    0.134235
H        2.046864    0.181425    2.215031
H        3.606565    0.373637    1.417101
H        2.300935    1.509111    1.068821
H        2.378809   -1.501572    0.401255
C        2.651050   -0.157681   -1.253381
H        2.310172    0.801601   -1.654046
H        3.749889   -0.104641   -1.208592
H        2.397772   -0.933630   -1.982950
C       -0.044035   -2.300020    0.869422
C        0.103352   -2.423715   -0.499053
H       -1.028167   -2.242944    1.327216
H        0.784229   -2.483277    1.547458
H       -0.758324   -2.493419   -1.158213
H        1.051451   -2.715314   -0.939802

33
Ni-J-s_020, G=-824.849331 a.u.
C       -2.176436    0.078312   -0.000038
C       -3.472622   -0.349842   -0.000001
C       -3.434656   -1.781368   -0.000169
C       -2.129850   -2.147684   -0.000297
O       -1.327917   -1.015699   -0.000230
H       -4.353533    0.275966    0.000142
H       -4.283500   -2.450442   -0.000186
H       -1.615684   -3.094890   -0.000422
C       -1.532774    1.358762    0.000069
C       -1.979615    2.646401    0.000134
O       -0.137263    1.349788    0.000141
C       -0.823920    3.490382    0.000252
H       -3.013699    2.960227    0.000097
C        0.262895    2.684488    0.000251
H       -0.811396    4.571142    0.000328
H        1.323055    2.862568    0.000325
Ni       0.836811   -0.585979   -0.000109
C        2.896142    0.709782    1.304979
C        2.688287   -0.045079   -0.000293
H        2.790003    0.053341    2.175138
H        3.923122    1.106479    1.327877
H        2.225053    1.561988    1.443033
H        3.302685   -0.948526   -0.000374
C        2.895524    0.709591   -1.305787
H        2.224608    1.561996   -1.443553
H        3.922593    1.106023   -1.329356
H        2.788716    0.053062   -2.175803
C        1.288888   -2.469181    0.692847
C        1.288977   -2.469781   -0.691383
H        0.405000   -2.747895    1.262062
H        2.216640   -2.437468    1.256300
H        0.405197   -2.748993   -1.260518
H        2.216819   -2.438582   -1.254717

35
Ni-J-s_021, G=-901.065363 a.u.
C       -2.061662   -2.673291   -0.000475
C       -3.300406   -2.129913   -0.000390
C       -3.134052   -0.692060   -0.000036
C       -1.745151   -0.504900    0.000151
C       -3.996887    0.427750   -0.000020
C       -1.222078    0.771047    0.000389
C       -2.061296    1.886733    0.000262
C       -3.464038    1.710606    0.000093
C       -1.167638    3.026543    0.000097
H       -1.446034    4.071605   -0.000046
C        0.096969    2.560803    0.000153
H       -5.072586    0.285965   -0.000158
H       -1.697238   -3.688846   -0.000737
H       -4.231260   -2.679734   -0.000581
H       -4.119917    2.574796    0.000025
H        1.064594    3.032227    0.000104
O       -1.069795   -1.691210   -0.000206
O        0.114505    1.147000    0.000435
Ni       1.449344   -0.461326   -0.000294
C        3.225181    1.166776    1.299397
C        3.177617    0.386170   -0.000307
H        3.175648    0.513453    2.176559
H        4.188316    1.699012    1.352462
H        2.440161    1.923741    1.386210
H        3.915866   -0.418960   -0.000182
C        3.224858    1.166183   -1.300387
H        2.439902    1.923218   -1.387260
H        4.188032    1.698296   -1.353989
H        3.175000    0.512499   -2.177269
C        2.093678   -2.269409    0.693357
C        2.094286   -2.270265   -0.691190
H        1.228512   -2.623663    1.250492
H        3.012156   -2.151344    1.261775
H        1.229757   -2.625084   -1.248961
H        3.013479   -2.153008   -1.258607

37
Ni-J-s_022, G=-827.252297 a.u.
C        2.392833   -1.736528    0.023945
C        1.459282   -0.746912   -0.246551
C        1.749936    0.606216   -0.036442
C        3.003222    0.978813    0.442813
C        3.950952   -0.017854    0.705030
C        3.652808   -1.365008    0.503617
H        2.133920   -2.778392   -0.138141
H        3.250717    2.019450    0.617002
H        4.927946    0.271540    1.078679
H        4.392866   -2.127907    0.720702
O        0.173286   -1.061675   -0.726948
O        0.701143    1.472043   -0.313023
C        0.985966    2.882155   -0.342073
H        0.081019    3.368085   -0.706701
H        1.230860    3.250024    0.659220
H        1.811422    3.081800   -1.031024
C        0.149929   -1.296467   -2.167893
H       -0.875951   -1.555351   -2.425654
H        0.468469   -0.394095   -2.696759
H        0.817839   -2.128684   -2.400061
Ni      -1.176285    0.307860    0.013582
C       -1.677140   -1.453342    1.919598
C       -2.431057   -1.002159    0.676834
H       -1.493550   -0.635378    2.626388
H       -2.283319   -2.200555    2.455876
H       -0.724135   -1.935776    1.676010
H       -3.349628   -0.470760    0.938569
C       -2.717196   -2.086847   -0.343587
H       -1.829701   -2.680418   -0.578450
H       -3.468142   -2.776263    0.071453
H       -3.141564   -1.687604   -1.272113
C       -2.252161    1.900417    0.754230
C       -2.599742    1.660632   -0.563036
H       -1.502728    2.645025    1.010703
H       -2.880659    1.567013    1.574448
H       -2.122188    2.201748   -1.378488
H       -3.508729    1.124769   -0.821106

33
Ni-J-s_023, G=-1282.067972 a.u.
C        3.165184    1.879792   -0.103376
C        1.794489    1.362252   -0.050781
C        2.393892   -0.009380    0.133561
C        3.712125    0.628500    0.071250
H        4.726118    0.251396    0.131691
H        3.582198    2.870979   -0.238162
P        1.433645   -1.375432    0.267017
P        0.140773    1.612784   -0.137698
C        2.475977   -2.900725    0.406330
H        2.176321   -3.471563    1.290554
H        2.331502   -3.533554   -0.475406
H        3.534930   -2.643113    0.489707
C       -0.214174    3.410403   -0.409648
H       -0.895012    3.526308   -1.258287
H       -0.691824    3.842094    0.475501
H        0.709628    3.956598   -0.616994
Ni      -0.902351   -0.544200   -0.071272
C       -3.240861    1.320176    0.258525
C       -2.675763   -0.045350    0.568386
H       -3.362319    1.480114   -0.818071
H       -4.242249    1.407860    0.707700
H       -2.630906    2.129578    0.670528
H       -3.334225   -0.833810    0.200290
C       -2.168797   -0.310508    1.971156
H       -2.040466    0.608561    2.549542
H       -2.817672   -1.009478    2.511792
H       -1.167094   -0.813147    1.976473
C       -1.598183   -1.188891   -1.932874
C       -1.591913   -2.285495   -1.094417
H       -0.764727   -0.995224   -2.603518
H       -2.512520   -0.639806   -2.136554
H       -0.766769   -2.990359   -1.106074
H       -2.497190   -2.630767   -0.603547

39
Ni-J-s_024, G=-1285.738631 a.u.
C        0.708659    2.437851    0.328440
H        0.618926    3.506642    0.529539
C        1.906724    1.872288    0.135177
H        2.821519    2.464963    0.177839
P       -0.831258    1.446552    0.208351
P        2.011595    0.078162   -0.203577
C        3.357258   -0.482608    0.933816
H        3.627098   -1.520033    0.712109
H        4.251877    0.137225    0.813233
H        3.024893   -0.423266    1.974373
C        2.821790   -0.021503   -1.863652
H        3.771836    0.522833   -1.876478
H        3.014735   -1.070713   -2.110006
H        2.160497    0.397098   -2.627579
C       -1.749856    1.916076    1.739724
H       -1.849871    3.003777    1.819327
H       -2.748271    1.470683    1.722827
H       -1.217904    1.540788    2.618526
C       -1.732769    2.361489   -1.125266
H       -2.754413    1.987581   -1.229744
H       -1.777937    3.430021   -0.889543
H       -1.214602    2.231955   -2.079717
Ni      -0.197840   -0.743182    0.019494
C       -1.580202   -1.334719   -1.916329
C       -1.980734   -1.444859   -0.453446
H       -0.473110   -1.265433   -2.048747
H       -1.859348   -2.234963   -2.479977
H       -2.013842   -0.458714   -2.406444
H       -1.924834   -2.479926   -0.109507
C       -3.317760   -0.863788   -0.046287
H       -3.466913    0.163336   -0.391506
H       -4.132045   -1.463932   -0.479869
H       -3.453216   -0.887792    1.040676
C        0.484125   -2.681846    0.743821
C       -0.141964   -1.989142    1.754125
H        1.565725   -2.715634    0.676193
H       -0.045064   -3.424865    0.153974
H        0.435238   -1.415325    2.475391
H       -1.178116   -2.173342    2.016926

45
Ni-J-s_025, G=-1439.348357 a.u.
C       -3.409016    0.775671   -0.073233
C       -2.057042    0.399342   -0.059088
C       -1.714328   -0.956254    0.108550
C       -2.732038   -1.910044    0.266100
C       -4.071243   -1.524240    0.259181
C       -4.410830   -0.179651    0.086021
H       -3.688071    1.817070   -0.207532
H       -2.487001   -2.960452    0.396254
H       -4.849434   -2.270710    0.386889
H       -5.453751    0.122458    0.076513
C        0.104325   -2.612424   -1.375062
H        1.085578   -3.083684   -1.468041
H       -0.648662   -3.397057   -1.251422
H       -0.108898   -2.066095   -2.298465
C       -0.936528    2.340596   -1.936558
H       -0.202693    3.136463   -2.100337
H       -0.788185    1.570751   -2.699244
H       -1.942041    2.759257   -2.047837
C       -1.162137    3.010985    0.862081
H       -0.473940    3.849584    0.717123
H       -2.175850    3.365615    0.652540
H       -1.111663    2.693245    1.907674
C        0.269923   -2.545675    1.528378
H       -0.439445   -3.378859    1.507037
H        1.284948   -2.950091    1.546573
H        0.109632   -1.966934    2.442469
P        0.065879   -1.444570    0.060571
P       -0.691717    1.613289   -0.253070
Ni       1.325313    0.447940    0.083603
C        2.846098   -0.117261   -1.780769
C        3.050939   -0.435965   -0.306239
H        2.129161    0.721445   -1.937511
H        3.777028    0.233370   -2.247535
H        2.469550   -0.973010   -2.347828
H        3.767239    0.257117    0.140668
C        3.468916   -1.848768    0.044510
H        2.823134   -2.616542   -0.390864
H        4.484279   -2.040477   -0.334481
H        3.504578   -2.000693    1.129053
C        2.319217    2.194690    0.949050
C        2.121308    1.233678    1.911645
H        1.655014    3.047052    0.864932
H        3.266654    2.285638    0.425615
H        1.259242    1.278869    2.573010
H        2.907028    0.545504    2.203945

23
Ni-J-s_026, G=-1239.827216 a.u., freq(imag)=i16.34
C       -2.131620   -1.663779   -0.163790
C       -2.856235   -0.424894   -0.044299
S       -0.478997   -1.758540   -0.161121
S       -2.125254    1.030490    0.225734
H       -2.697502   -2.586701   -0.287949
H       -3.940977   -0.459623   -0.145104
Ni       0.214655    0.369936    0.066179
C        2.568682   -1.233143   -1.023011
C        2.105406   -0.286392    0.067690
H        2.381778   -0.832997   -2.025161
H        3.657516   -1.365451   -0.930298
H        2.123574   -2.230380   -0.958249
H        2.650923    0.654700   -0.020991
C        2.160250   -0.818968    1.488866
H        1.697822   -1.805428    1.599892
H        3.219474   -0.931218    1.775758
H        1.720537   -0.136178    2.229358
C        0.812643    2.185760   -1.042312
C        0.897565    2.466546    0.292052
H       -0.085667    2.416912   -1.610340
H        1.678711    1.880164   -1.621521
H        0.076322    2.943441    0.821305
H        1.835025    2.392566    0.835288

29
Ni-J-s_027, G=-1393.438281 a.u.
C        1.883222    0.603756   -0.372287
C        1.680556   -0.775733    0.084927
C        2.817402   -1.567331    0.431234
C        4.079301   -1.048690    0.303817
C        4.279754    0.293856   -0.150625
C        3.217590    1.100295   -0.468945
H        2.660490   -2.581644    0.783014
H        4.942574   -1.656882    0.555406
H        5.292156    0.676899   -0.234962
H        3.369381    2.121244   -0.802776
S        0.569484    1.595656   -0.783620
S        0.124810   -1.446508    0.185639
Ni      -1.196420    0.297975   -0.044256
C       -2.874208   -2.215528   -0.429872
C       -2.890457   -0.740172   -0.135622
H       -2.513080   -2.800973    0.421459
H       -3.904171   -2.550368   -0.628678
H       -2.275534   -2.460019   -1.313494
H       -3.417826   -0.492282    0.786544
C       -3.129853    0.215570   -1.269079
H       -3.105871   -0.272583   -2.246011
H       -4.045001    0.804059   -1.140367
H       -2.340786    1.039212   -1.344749
C       -1.360323    0.883125    2.093475
C       -1.962280    1.874384    1.367939
H       -0.321889    0.970509    2.400993
H       -1.929689    0.074296    2.541328
H       -1.428303    2.782043    1.102284
H       -3.035609    1.875639    1.197076

31
Ni-J-s_028, G=-1432.370959 a.u.
C       -4.348634    0.901393    0.000469
C       -3.044933    1.390464    0.000559
C       -1.789217    0.741666    0.000248
C       -4.796655   -0.419971    0.000040
C       -1.588882   -0.702513   -0.000316
C       -4.002631   -1.564481   -0.000415
C       -2.612261   -1.672741   -0.000558
H       -5.123136    1.665689    0.000786
H       -5.873408   -0.571176    0.000065
H       -4.534656   -2.513606   -0.000699
H       -2.968051    2.474955    0.000937
H       -2.239275   -2.694395   -0.000934
S       -0.407628    1.769017    0.000584
S        0.020332   -1.343306   -0.000775
Ni       1.446744    0.364454   -0.000036
C        3.012280   -1.758009   -1.275730
C        2.974827   -0.919146    0.000639
H        2.986944   -1.132457   -2.176812
H        3.937799   -2.356183   -1.318307
H        2.171689   -2.457815   -1.338124
H        3.853991   -0.262605    0.000433
C        3.011493   -1.756237    1.278209
H        2.170860   -2.455955    1.341001
H        3.937007   -2.354318    1.322223
H        2.985561   -1.129444    2.178415
C        2.702142    1.936490   -0.688812
C        2.702414    1.937694    0.685882
H        2.049689    2.600241   -1.248468
H        3.481244    1.439338   -1.257844
H        2.050265    2.602468    1.244673
H        3.481737    1.441496    1.255449

31
Ni-J-s_029, G=-1319.611604 a.u.
C        1.653900    2.014461   -0.525015
C        2.561489    1.052400   -0.342095
S       -0.098096    1.718329   -0.617262
S        2.114886   -0.657609   -0.188303
C       -0.671662    3.016910    0.553833
H       -0.300528    3.980327    0.196364
H       -1.761809    3.027892    0.529384
H       -0.313225    2.819822    1.565108
C        2.834287   -1.077746    1.452024
H        2.385898   -0.473474    2.241794
H        2.631934   -2.137153    1.625109
H        3.915009   -0.924157    1.415246
H        1.955421    3.045011   -0.699052
H        3.625718    1.274819   -0.357929
Ni      -0.351864   -0.589728   -0.088937
C       -3.137673    0.357917   -0.500268
C       -2.252628   -0.512652    0.372616
H       -3.101953    0.057200   -1.552570
H       -4.183521    0.256683   -0.172754
H       -2.892081    1.422628   -0.447578
H       -2.592195   -1.548981    0.303874
C       -2.123531   -0.108650    1.835141
H       -1.843810    0.940189    1.970720
H       -3.093404   -0.249621    2.338098
H       -1.406336   -0.735075    2.383640
C       -0.697661   -2.184326   -1.417552
C       -0.377996   -2.716426   -0.187148
H        0.065553   -2.045720   -2.180328
H       -1.726940   -2.097794   -1.750621
H        0.632930   -3.052982    0.025249
H       -1.144243   -3.070078    0.496284

37
Ni-J-s_030, G=-1473.225804 a.u.
C        1.764141   -0.836654    0.004433
C        2.009378    0.508191   -0.318007
C        3.314061    0.924751   -0.608469
C        4.368902    0.014087   -0.550165
C        4.123968   -1.323157   -0.231372
C        2.823226   -1.752148    0.032032
H        3.500288    1.956706   -0.890418
H        5.377776    0.346299   -0.774125
H        4.940941   -2.037362   -0.204664
H        2.627196   -2.797142    0.252917
S        0.103439   -1.450381    0.334496
S        0.664008    1.691593   -0.445035
C        0.092527   -1.489407    2.174618
H        0.267635   -0.494724    2.587307
H       -0.890383   -1.856266    2.477384
H        0.862737   -2.184128    2.515799
C        0.927372    2.726530    1.052969
H        1.897981    3.220874    0.982880
H        0.142904    3.487544    1.057502
H        0.874474    2.124822    1.962074
Ni      -1.331137    0.323467   -0.147294
C       -3.090737   -2.087342    0.273145
C       -2.813747   -0.880609   -0.603250
H       -3.320512   -1.803075    1.306584
H       -3.974352   -2.619787   -0.110350
H       -2.267370   -2.809147    0.279643
H       -3.689489   -0.226630   -0.611311
C       -2.355201   -1.177081   -2.025409
H       -1.593443   -1.961721   -2.066304
H       -3.214120   -1.514790   -2.625846
H       -1.967132   -0.285867   -2.544010
C       -2.586498    1.494636    1.062595
C       -2.571483    2.055723   -0.195299
H       -1.931670    1.866462    1.847927
H       -3.394882    0.847654    1.387546
H       -1.930966    2.901139   -0.429592
H       -3.360371    1.857557   -0.915016

23
Ni-J-t_031, G=-1003.478811 a.u.
C       -2.858820   -0.499775   -0.073007
H       -3.934586   -0.447570    0.028540
C       -2.229493   -1.495868   -0.678305
H       -2.705862   -2.355033   -1.134532
F       -0.874876   -1.519709   -0.781917
Cl      -1.999340    0.853374    0.636492
Ni       0.456927    0.337739    0.154661
C        2.481752   -1.450715   -0.698759
C        2.140023   -0.495169    0.419669
H        2.835903   -0.927069   -1.591278
H        3.300843   -2.108194   -0.368561
H        1.641623   -2.097537   -0.973203
H        2.913702    0.247671    0.617320
C        1.467772   -1.045058    1.654159
H        0.371382   -0.747102    1.715402
H        1.421731   -2.138501    1.663532
H        1.893033   -0.661250    2.584306
C        0.785388    1.557829   -1.458339
C        1.118276    2.247663   -0.307736
H       -0.200285    1.665521   -1.907238
H        1.551560    1.107158   -2.082964
H        0.398236    2.899576    0.183986
H        2.152036    2.362198    0.004988

23
Ni-J-t_032, G=-941.712521 a.u.
C       -2.679397   -0.708382   -0.033697
H       -3.754385   -0.856862    0.042911
C       -1.952925   -1.725975   -0.485638
H       -2.233865   -2.720554   -0.799727
F       -0.562883   -1.550432   -0.594482
S       -2.023158    0.844639    0.458383
Ni       0.197044    0.364183    0.025181
C        2.409891   -1.344819   -0.788683
C        1.970410   -0.389036    0.310725
H        2.559746   -0.829742   -1.744694
H        3.367833   -1.820612   -0.524276
H        1.682891   -2.146974   -0.948380
H        2.695267    0.424248    0.426649
C        1.684709   -1.055255    1.653108
H        0.898521   -1.816591    1.571510
H        2.585437   -1.568576    2.028663
H        1.383317   -0.332223    2.421139
C        0.941239    1.792412   -1.202414
C        0.804884    2.298917    0.088535
H        0.153102    1.942994   -1.936261
H        1.909840    1.491247   -1.588949
H       -0.068402    2.880696    0.366600
H        1.667084    2.388312    0.744344

27
Ni-J-t_033, G=-981.369194 a.u.
C       -2.451598    1.028609   -0.475435
H       -3.524354    1.177691   -0.550953
C       -1.633965    2.051318   -0.700341
H       -1.926869    3.063137   -0.955569
F       -0.282944    1.912567   -0.637335
S       -1.884689   -0.630150   -0.177384
C       -2.668234   -1.003716    1.444616
H       -2.363273   -2.018350    1.711673
H       -2.345954   -0.296864    2.210707
H       -3.753707   -0.975716    1.329083
Ni       0.521209   -0.376216    0.055746
C        1.393023    0.500101    1.944555
C        2.231289    0.129808    0.752708
H        1.584957   -0.116832    2.825424
H        1.433003    1.565503    2.190335
H        0.274724    0.337512    1.744214
H        2.859894   -0.749101    0.901660
C        2.907011    1.238030   -0.021907
H        2.220197    2.052238   -0.274961
H        3.713108    1.670409    0.590040
H        3.372394    0.869474   -0.940831
C        1.142684   -2.162444   -0.849701
C        1.079932   -1.151461   -1.785152
H        0.302225   -2.835554   -0.694847
H        2.088240   -2.472395   -0.415214
H        0.195284   -1.016517   -2.403668
H        1.976963   -0.632777   -2.109876

27
Ni-J-t_034, G=-613.319692 a.u.
C       -2.283621   -1.324366   -0.069301
H       -3.303674   -1.714284   -0.099098
C       -1.121926   -2.242540   -0.190406
H       -1.277065   -3.322668   -0.305134
N       -1.993614   -0.085370    0.073587
O        0.018209   -1.780917   -0.159810
C       -3.069946    0.884720    0.221059
H       -2.981777    1.351426    1.208733
H       -2.943383    1.672266   -0.529105
H       -4.063292    0.436016    0.118435
Ni       0.156215    0.237383    0.022687
C        2.627954   -0.617161   -1.096684
C        2.091961    0.131620    0.111446
H        2.395250   -0.108305   -2.038861
H        3.725370   -0.668429   -1.026697
H        2.257670   -1.644159   -1.152454
H        2.479013    1.154121    0.132674
C        2.295412   -0.548060    1.458383
H        1.920226   -1.576282    1.472264
H        3.374863   -0.599171    1.671562
H        1.842888    0.009251    2.288223
C        0.219360    2.092526   -0.939407
C        0.129586    2.286646    0.421189
H       -0.667805    2.085975   -1.568971
H        1.168368    2.161371   -1.462031
H       -0.829348    2.459147    0.902438
H        1.005596    2.521605    1.018485

31
Ni-J-t_035, G=-919.326044 a.u.
C       -1.948597    1.430944    0.377299
H       -2.670601    1.929758    1.021034
C       -0.791870    2.180944   -0.070000
H       -0.870921    3.269974   -0.142155
N        0.300417    1.593060   -0.445765
C       -3.622661   -0.846769    0.574487
H       -4.311083   -1.269545   -0.164122
H       -3.279357   -1.669437    1.213607
H       -4.152077   -0.115154    1.190638
C        1.312328    2.392098   -1.142858
H        2.287575    2.264786   -0.671681
H        1.386486    2.035349   -2.176545
H        1.050856    3.455789   -1.157041
P       -2.166096   -0.105780   -0.294436
Ni       0.430929   -0.394651   -0.376094
C        0.713958   -0.517830    2.280909
C        1.694668   -0.563421    1.122923
H       -0.088189   -1.260175    2.192654
H        1.257087   -0.758490    3.209240
H        0.269898    0.473801    2.414134
H        2.097498   -1.569439    0.984779
C        2.813187    0.451363    1.180327
H        2.451149    1.461923    1.389787
H        3.494719    0.175416    1.999894
H        3.415571    0.465398    0.265811
C        0.443936   -2.468111   -0.840569
C        1.411940   -1.802118   -1.558384
H       -0.525649   -2.674638   -1.283958
H        0.685979   -3.023206    0.061639
H        1.206721   -1.444436   -2.566626
H        2.455522   -1.804766   -1.258354

27
Ni-J-t_036, G=-936.282507 a.u.
C        1.550743   -2.165340    0.158016
H        1.970456   -3.164495    0.266701
C        2.464381   -1.039299    0.001445
H        3.539329   -1.235670   -0.010146
N        1.989189    0.150553   -0.128202
C        2.936217    1.243290   -0.319155
H        2.756073    1.695610   -1.301223
H        2.761299    2.012526    0.440241
H        3.978305    0.912296   -0.262546
S       -0.074958   -1.951965    0.174001
Ni      -0.135709    0.331619   -0.018626
C       -2.822156   -0.538286    0.947591
C       -2.107697    0.253365   -0.138283
H       -2.542793   -0.209126    1.954676
H       -3.906402   -0.379702    0.848836
H       -2.656333   -1.618612    0.882716
H       -2.412005    1.299891   -0.064008
C       -2.322502   -0.242752   -1.564212
H       -2.125784   -1.314149   -1.681915
H       -3.374971   -0.080389   -1.845658
H       -1.719530    0.303096   -2.302054
C       -0.237195    2.163370    1.108260
C       -0.186919    2.488662   -0.220889
H        0.664406    2.120892    1.714836
H       -1.176489    2.118312    1.650627
H        0.753145    2.737415   -0.703606
H       -1.083090    2.716284   -0.789185

27
Ni-J-t_037, G=-998.487620 a.u.
C       -2.156897   -1.700621   -0.079200
H       -2.780448   -2.580181   -0.059370
C       -2.479544   -0.447726    0.315285
H       -3.517562   -0.300252    0.630321
N       -1.625834    0.609389    0.379865
C       -2.256963    1.871767    0.747353
H       -1.496169    2.601655    1.037495
H       -2.842532    2.308439   -0.079514
H       -2.940156    1.752358    1.602309
Cl      -0.491831   -1.988361   -0.596839
Ni       0.225889    0.397103   -0.128965
C        2.729260   -1.174545    0.097689
C        2.000645    0.057244    0.621990
H        2.887425   -1.137373   -0.986355
H        3.723358   -1.260335    0.566035
H        2.184780   -2.096935    0.326008
H        2.605649    0.953714    0.438745
C        1.640192   -0.037146    2.102967
H        0.974359   -0.884747    2.307185
H        2.549407   -0.187329    2.710331
H        1.152491    0.873339    2.470709
C        1.073569    1.143397   -1.814829
C        0.662940    2.174487   -0.969197
H        0.427412    0.803976   -2.621864
H        2.120185    0.870057   -1.899503
H       -0.292659    2.667700   -1.120374
H        1.382314    2.712289   -0.356282

27
Ni-J-t_038, G=-638.115055 a.u.
C        1.225774    2.318930    0.000990
H        1.250448    3.391789    0.076089
C        2.159758    1.351174    0.035900
H        3.208579    1.659144    0.047985
N        1.842046    0.030450    0.063786
C        2.942894   -0.898106   -0.085088
H        2.737278   -1.839634    0.440724
H        3.157250   -1.158194   -1.137780
H        3.875574   -0.497884    0.341596
F       -0.108416    1.809661   -0.009130
Ni      -0.096869   -0.254452    0.014702
C       -2.457454    0.484919   -1.318814
C       -2.051338   -0.212897   -0.021184
H       -2.119464   -0.068584   -2.204355
H       -3.554275    0.570329   -1.390521
H       -2.049483    1.499445   -1.381778
H       -2.452619   -1.234030   -0.020783
C       -2.519295    0.513055    1.239346
H       -2.111736    1.528022    1.299777
H       -3.618037    0.602439    1.255759
H       -2.225965   -0.021395    2.151985
C       -0.047294   -2.173511   -0.655480
C       -0.094775   -2.152978    0.733810
H        0.898090   -2.272050   -1.179656
H       -0.941469   -2.363238   -1.241700
H        0.813851   -2.221938    1.324020
H       -1.023880   -2.333190    1.265772

35
Ni-J-t_039, G=-672.779727 a.u.
C       -0.895237    2.150419   -0.376716
H       -0.918037    3.225255   -0.578180
C       -2.068126    1.487105   -0.323377
H       -3.041881    1.953316   -0.452122
N        0.329345    1.570867   -0.203859
N       -2.025983    0.089389    0.063232
C        1.393936    2.541017   -0.006664
H        2.366662    2.146650   -0.297911
H        1.219154    3.439586   -0.618646
H        1.479111    2.879086    1.041057
C       -2.909576   -0.701169   -0.813141
H       -2.888465   -1.760487   -0.534306
H       -3.951588   -0.351438   -0.739739
H       -2.581591   -0.588871   -1.849032
C       -2.482734   -0.031502    1.471352
H       -3.493962    0.386559    1.586774
H       -2.507964   -1.079031    1.790157
H       -1.795620    0.522769    2.113942
Ni       0.186352   -0.332499   -0.022110
C        2.711654   -0.098492    1.418133
C        2.134827   -0.671160    0.124016
H        2.177447   -0.489808    2.293163
H        3.768087   -0.397844    1.524977
H        2.679403    0.990466    1.475030
H        2.193813   -1.761157    0.222014
C        2.884030   -0.310787   -1.158195
H        2.764438    0.731214   -1.461365
H        3.964321   -0.496815   -1.037566
H        2.543177   -0.926675   -1.999305
C       -0.198038   -2.326537    0.506636
C       -0.030975   -2.222238   -0.860320
H       -1.190384   -2.362660    0.941979
H        0.605923   -2.656991    1.156380
H       -0.885104   -2.154313   -1.526139
H        0.913106   -2.460556   -1.338035

31
Ni-J-t_040, G=-653.362688 a.u.
C       -1.128541    2.204844    0.469952
H       -1.204431    3.237171    0.784417
C       -2.127153    1.347722    0.178110
H       -3.157920    1.679238    0.326616
N       -1.884080    0.092938   -0.294206
C       -3.049090   -0.748595   -0.483276
H       -2.993784   -1.305117   -1.428869
H       -3.187345   -1.493306    0.322918
H       -3.972641   -0.153145   -0.520518
O        0.186520    1.703115    0.306519
C        0.994639    2.635675   -0.428780
H        0.984828    3.601917    0.089940
H        2.014225    2.256864   -0.455598
H        0.606076    2.764213   -1.445451
Ni      -0.013106   -0.406327   -0.032017
C        2.642614   -0.036347    1.142632
C        1.935600   -0.752945   -0.008467
H        2.277526   -0.394403    2.113552
H        3.728835   -0.225396    1.115806
H        2.504493    1.048515    1.136322
H        2.075716   -1.828675    0.156535
C        2.485363   -0.432955   -1.401502
H        2.305033    0.601710   -1.715053
H        3.576864   -0.588629   -1.445904
H        2.037002   -1.081693   -2.164813
C       -0.381964   -2.068877    1.092311
C       -0.358644   -2.405521   -0.256467
H       -1.319997   -1.856359    1.596964
H        0.477038   -2.250438    1.731535
H       -1.278795   -2.493800   -0.822346
H        0.513704   -2.875002   -0.699358

35
Ni-J-t_041, G=-959.423388 a.u.
C       -1.182198    2.323299   -0.291515
H       -1.865253    3.169622   -0.434360
C        0.166977    2.585425   -0.201280
H        0.563966    3.592296   -0.274251
N       -1.732682    1.100509   -0.217922
C       -3.180419    1.047495   -0.321595
H       -3.638553    0.518859    0.528243
H       -3.620281    2.055012   -0.336682
H       -3.518428    0.539435   -1.239059
C        1.994670    1.320981    1.707142
H        2.662769    0.479638    1.909941
H        2.574109    2.251180    1.727607
H        1.234675    1.367363    2.492331
C        2.570919    1.215585   -1.112296
H        3.096034    2.170120   -0.990117
H        3.282048    0.400822   -0.947605
H        2.194302    1.155771   -2.137150
P        1.142263    1.144208    0.066801
Ni      -0.475284   -0.464783    0.011676
C        2.095510   -2.034667    0.693547
C        0.804404   -1.982862   -0.121964
H        1.907527   -1.895531    1.765370
H        2.590052   -3.013235    0.576362
H        2.827412   -1.280422    0.384588
H        0.209701   -2.845094    0.206341
C        1.055383   -2.133854   -1.626367
H        1.679182   -1.325495   -2.024623
H        1.574946   -3.081075   -1.850596
H        0.120736   -2.139143   -2.203421
C       -1.781472   -1.567329    1.300091
C       -2.125377   -1.907761    0.019819
H       -2.294157   -0.766620    1.825203
H       -1.119846   -2.189478    1.895101
H       -2.932376   -1.408953   -0.501740
H       -1.736164   -2.805690   -0.448454

31
Ni-J-t_042, G=-976.365757 a.u.
C        1.664141    1.894252   -0.762608
H        2.050100    2.813243   -1.183026
C        2.389374    0.744350   -0.601886
H        3.458925    0.778788   -0.842391
N        1.881015   -0.427612   -0.179577
C        2.860439   -1.432660    0.195367
H        3.041672   -1.464668    1.283927
H        2.552524   -2.441861   -0.105163
H        3.833595   -1.244861   -0.281942
S       -0.020220    1.814404   -0.277586
C        0.049357    2.368512    1.490461
H        0.324926    3.425778    1.500151
H       -0.935773    2.241051    1.943656
H        0.797747    1.782091    2.026099
Ni      -0.120887   -0.484986    0.006301
C       -2.431173   -0.280124   -1.617999
C       -2.106898   -0.449754   -0.131008
H       -1.907232   -1.013852   -2.244566
H       -3.510573   -0.410863   -1.803033
H       -2.159774    0.717386   -1.982442
H       -2.434951   -1.449320    0.182072
C       -2.858710    0.553404    0.743594
H       -2.678362    1.591839    0.442060
H       -3.946309    0.390464    0.667789
H       -2.595423    0.455861    1.804828
C       -0.189739   -2.592584   -0.156189
C       -0.153855   -2.233116    1.170525
H        0.713540   -2.838184   -0.702652
H       -1.124365   -2.843101   -0.646521
H        0.784016   -2.190044    1.715293
H       -1.060651   -2.190999    1.766298

31
Ni-J-t_043, G=-1038.153230 a.u.
C       -1.617787    2.061611    0.039902
H       -2.013218    3.059054    0.184225
C       -2.208705    0.958824    0.489508
H       -3.146197    1.060423    1.036567
N       -1.740380   -0.391008    0.253461
C       -2.427596   -0.911247   -0.969798
H       -2.116204   -1.943247   -1.147618
H       -3.517102   -0.892670   -0.841594
H       -2.159046   -0.294086   -1.828527
C       -2.107740   -1.242582    1.421729
H       -1.749803   -2.260403    1.256072
H       -1.645645   -0.845834    2.328481
H       -3.196770   -1.271576    1.560977
Cl      -0.120853    2.020857   -0.866437
Ni       0.440059   -0.423105    0.073578
C        1.575432    0.450876    1.868772
C        2.250982   -0.150405    0.659905
H        0.442541    0.458663    1.764592
H        1.749205   -0.114752    2.787770
H        1.813593    1.509441    2.009208
H        2.709601   -1.120557    0.857269
C        3.132059    0.743518   -0.184144
H        2.662117    1.704028   -0.415661
H        4.059537    0.960730    0.366946
H        3.430712    0.262277   -1.120566
C        0.743001   -2.379990   -0.564152
C        0.873523   -1.504780   -1.626170
H       -0.195244   -2.895008   -0.373954
H        1.612248   -2.794063   -0.062779
H        0.043240   -1.309039   -2.299674
H        1.852918   -1.198892   -1.980032

31
Ni-J-t_044, G=-677.792405 a.u.
C        1.255267    2.150614   -0.640443
H        1.447148    3.186028   -0.890964
C        2.092211    1.296404   -0.069207
H        3.096986    1.629202    0.188014
N        1.756602   -0.090642    0.185359
C        2.203621   -0.456232    1.561807
H        1.936020   -1.495841    1.764114
H        3.291630   -0.345919    1.663638
H        1.714102    0.189260    2.294084
C        2.494477   -0.932493   -0.804021
H        2.272857   -1.986875   -0.621656
H        2.186396   -0.661351   -1.815017
H        3.577825   -0.783340   -0.710511
F       -0.007216    1.755075   -0.982031
Ni      -0.401059   -0.316890    0.091244
C       -2.985014    0.784783   -0.565783
C       -2.233657    0.039260    0.516373
H       -3.250746    0.134332   -1.404569
H       -3.929278    1.169416   -0.151470
H       -2.426878    1.643506   -0.950591
H       -2.748427   -0.864411    0.845353
C       -1.640933    0.848780    1.646592
H       -0.507639    0.893129    1.586550
H       -1.927096    1.904814    1.610858
H       -1.841221    0.425966    2.633871
C       -0.755539   -1.786905   -1.294508
C       -0.613232   -2.363185   -0.043825
H        0.079302   -1.736315   -1.988693
H       -1.739091   -1.626055   -1.724713
H        0.340335   -2.772601    0.281497
H       -1.477061   -2.677383    0.534218

31
Ni-J-t_045, G=-653.406052 a.u.
C       -0.837650    2.201461    0.267671
H       -0.846265    3.286745    0.415811
C       -1.996370    1.518980    0.195948
H       -2.983830    1.972818    0.250054
O        0.355075    1.650675    0.167316
N       -1.913663    0.085025   -0.044858
C       -2.463692   -0.219993   -1.386143
H       -1.858734    0.283538   -2.143379
H       -2.452633   -1.299125   -1.573381
H       -3.503155    0.131707   -1.473027
C       -2.672823   -0.651485    0.984418
H       -2.251536   -0.430624    1.967844
H       -3.733853   -0.356291    0.983662
H       -2.619979   -1.730328    0.798344
Ni       0.293778   -0.215152    0.013992
C        2.835543    0.485181    1.142793
C        2.254592   -0.162070   -0.106691
H        2.598865   -0.087051    2.049034
H        3.934378    0.541111    1.071073
H        2.448592    1.499466    1.269206
H        2.591121   -1.204679   -0.174931
C        2.602687    0.570659   -1.397425
H        2.231223    1.598604   -1.374280
H        3.696297    0.603513   -1.535617
H        2.182087    0.071858   -2.280544
C        0.353264   -2.111683    0.815806
C        0.219068   -2.211665   -0.555180
H       -0.511114   -2.185870    1.469360
H        1.317954   -2.213325    1.302242
H       -0.753111   -2.380124   -1.007571
H        1.075209   -2.394584   -1.197377

35
Ni-J-t_046, G=-693.047019 a.u.
C       -0.995425    2.142325   -0.601820
H       -1.040460    3.149223   -1.004165
C       -2.052814    1.350642   -0.473544
H       -3.038486    1.686724   -0.786935
O        0.260655    1.700859   -0.227901
N       -1.931334    0.032063    0.108489
C       -2.892075   -0.873023   -0.572161
H       -2.687776   -0.884899   -1.644845
H       -2.804506   -1.885574   -0.172770
H       -3.924395   -0.531787   -0.416177
C        1.132779    2.792982    0.169173
H        1.188663    3.520269   -0.645842
H        0.742222    3.263704    1.075765
H        2.117594    2.376459    0.353970
C       -2.258745    0.099647    1.565475
H       -2.191962   -0.900867    2.000543
H       -1.547545    0.758073    2.068724
H       -3.274193    0.485464    1.723551
Ni       0.220543   -0.454819   -0.028632
C        2.504711   -0.196660    1.472609
C        2.152510   -0.688064    0.070873
H        2.118422   -0.871358    2.244618
H        3.599306   -0.171090    1.590274
H        2.144462    0.810870    1.703872
H        2.376832   -1.756086    0.013346
C        2.815893    0.002185   -1.114081
H        2.577381    1.063508   -1.210674
H        3.909535   -0.075332   -1.015512
H        2.547170   -0.482258   -2.059242
C       -0.049003   -2.463547    0.372408
C        0.060197   -2.274022   -0.993673
H       -1.020510   -2.542992    0.850932
H        0.790563   -2.815989    0.963520
H       -0.822102   -2.182683   -1.620137
H        0.990505   -2.464535   -1.518886

39
Ni-J-t_047, G=-999.091199 a.u.
C        0.847963    2.233346   -0.524021
H        0.850266    3.275363   -0.854790
C        1.987765    1.573974   -0.315190
H        2.935550    2.085610   -0.475393
N       -0.479209    1.680378   -0.303767
P        1.929977   -0.156444    0.222744
C       -1.056562    2.420603    0.855039
H       -1.045594    3.505326    0.677757
H       -2.088945    2.108546    1.011764
H       -0.472886    2.204004    1.752004
C       -1.288051    1.959579   -1.523828
H       -2.301809    1.586187   -1.382940
H       -1.332720    3.038825   -1.729867
H       -0.836222    1.454755   -2.379657
C        2.769400   -0.168566    1.871400
H        2.841761   -1.199013    2.234473
H        3.777748    0.253363    1.807017
H        2.187280    0.411848    2.592867
C        3.168341   -0.997356   -0.860616
H        4.136688   -0.488263   -0.814985
H        3.308011   -2.032199   -0.531244
H        2.823746   -1.005103   -1.898952
Ni      -0.387328   -0.593134    0.006927
C       -3.450208   -0.302297    0.135847
C       -2.212449   -1.045901    0.583264
H       -3.629351   -0.418920   -0.938637
H       -4.330356   -0.721506    0.646298
H       -3.431506    0.764468    0.372171
H       -2.315185   -2.109207    0.366180
C       -1.666456   -0.791969    1.967548
H       -2.157272    0.041382    2.477726
H       -1.678200   -1.683420    2.601716
H       -0.568091   -0.500878    1.945492
C       -0.643591   -1.555277   -1.795060
C       -0.111307   -2.473658   -0.901876
H        0.001376   -1.027329   -2.494488
H       -1.701746   -1.556271   -2.037080
H        0.948445   -2.703267   -0.904556
H       -0.740071   -3.207391   -0.406673

31
Ni-J-t_048, G=-976.382710 a.u.
C       -1.388776    2.210261    0.267503
H       -1.707770    3.242615    0.400904
C       -2.311179    1.258088    0.100699
H       -3.382409    1.462920    0.076311
N       -1.924251   -0.125565   -0.138307
C       -2.222014   -0.445314   -1.559847
H       -1.986108   -1.490994   -1.775051
H       -3.285639   -0.274939   -1.785266
H       -1.616095    0.199463   -2.199893
C       -2.720600   -0.998040    0.750225
H       -2.475505   -2.049461    0.574634
H       -2.503196   -0.742969    1.789912
H       -3.799249   -0.864419    0.574381
S        0.337003    1.916120    0.279865
Ni       0.290542   -0.304701    0.068971
C        3.076212    0.483652    0.852672
C        2.261954   -0.287623   -0.179867
H        2.844118    0.164431    1.875538
H        4.152158    0.308984    0.687785
H        2.909115    1.563618    0.799219
H        2.528336   -1.347572   -0.089589
C        2.521626    0.154977   -1.619605
H        2.299891    1.216546   -1.763828
H        3.580057   -0.009743   -1.883078
H        1.920209   -0.413583   -2.341233
C        0.398296   -2.075356    1.151298
C        0.246902   -2.422005   -0.174296
H       -0.454017   -2.051926    1.824511
H        1.372282   -2.052212    1.628825
H       -0.724605   -2.700832   -0.569101
H        1.096423   -2.679122   -0.798558

35
Ni-J-t_049, G=-1016.036065 a.u.
C       -1.178773    2.247454   -0.432017
H       -1.357429    3.300463   -0.630371
C       -2.163657    1.426564   -0.081420
H       -3.185660    1.797228    0.015059
N       -1.973146    0.017786    0.199848
C       -2.947610   -0.734679   -0.640853
H       -2.873357   -1.803638   -0.434528
H       -3.976772   -0.415835   -0.427962
H       -2.733255   -0.550966   -1.695712
C       -2.283686   -0.201421    1.645594
H       -2.204341   -1.264818    1.879859
H       -1.571058    0.356491    2.257491
H       -3.300782    0.135892    1.887159
S        0.474365    1.654946   -0.689028
C        1.383207    2.804658    0.424021
H        1.069095    2.679729    1.461186
H        2.448416    2.595506    0.319152
H        1.187359    3.824715    0.085079
Ni       0.167442   -0.573077   -0.042995
C        2.273299   -0.500905    1.656483
C        2.086345   -0.934993    0.206613
H        1.541587   -0.964137    2.331598
H        3.264777   -0.825044    2.010180
H        2.229231    0.583888    1.792707
H        2.175434   -2.022182    0.143760
C        3.044054   -0.322093   -0.802816
H        3.092313    0.770208   -0.755813
H        4.062457   -0.691165   -0.609534
H        2.792192   -0.601192   -1.831639
C       -0.260281   -2.646160    0.115611
C       -0.028765   -2.315713   -1.200886
H       -1.270287   -2.733760    0.501673
H        0.512888   -3.089834    0.734966
H       -0.850376   -2.096532   -1.877846
H        0.936576   -2.478769   -1.669089

27
Ni-J-t_050, G=-899.920843 a.u.
C       -0.964528    2.198767   -0.000048
H       -0.953448    3.297008   -0.000053
C       -2.248987    1.523316   -0.000020
H       -3.144901    2.139554    0.000003
O        0.139397    1.620843   -0.000068
P       -2.233797   -0.160464   -0.000013
C       -3.992366   -0.711586    0.000056
H       -4.692381    0.127330   -0.000089
H       -4.168978   -1.338408   -0.882182
H       -4.168999   -1.338112    0.882502
Ni       0.509705   -0.321855   -0.000072
C        2.716595    0.780309    1.290004
C        2.430795    0.036415    0.000087
H        2.425851    0.208206    2.178378
H        3.803149    0.946646    1.363683
H        2.232863    1.759731    1.321519
H        2.900690   -0.950510    0.000220
C        2.716805    0.780103   -1.289901
H        2.233055    1.759509   -1.321656
H        3.803369    0.946449   -1.363423
H        2.426223    0.207851   -2.178232
C        0.716257   -2.281318    0.688069
C        0.716262   -2.281400   -0.687944
H       -0.200425   -2.444514    1.250371
H        1.639647   -2.345700    1.256440
H       -0.200373   -2.444653   -1.250308
H        1.639703   -2.345857   -1.256226

23
Ni-J-t_051, G=-916.863630 a.u.
C        1.655531   -1.865322    0.276716
H        1.941896   -2.909971    0.451076
C        2.711575   -0.841161    0.115433
H        3.751238   -1.142456    0.240931
O        0.459669   -1.563998    0.227927
S        2.299545    0.697746   -0.240385
Ni      -0.204948    0.302286   -0.064764
C       -2.395475   -1.199409    1.070189
C       -2.054693   -0.318339   -0.111728
H       -2.315200   -0.664759    2.022678
H       -3.443796   -1.523024    0.976414
H       -1.776947   -2.098576    1.116062
H       -2.675840    0.580331   -0.131266
C       -1.999554   -0.986229   -1.474828
H       -1.400141   -1.901606   -1.473731
H       -3.024019   -1.273352   -1.763381
H       -1.642105   -0.316591   -2.268813
C       -0.732603    2.043581    1.005803
C       -0.711629    2.325171   -0.341303
H        0.136222    2.230557    1.633553
H       -1.660480    1.834941    1.529341
H        0.164721    2.765634   -0.810628
H       -1.625998    2.353159   -0.927775

23
Ni-J-t_052, G=-979.109331 a.u.
C        2.594008   -1.165691   -0.000001
H        3.623741   -1.486586    0.000094
C        1.483810   -1.927844   -0.000196
H        1.632113   -3.014091   -0.000232
O        0.233737   -1.530619   -0.000375
Cl       2.368761    0.597587    0.000104
Ni      -0.189959    0.292629    0.000116
C       -2.362068   -0.961550    1.279885
C       -2.078703   -0.191151    0.000123
H       -2.146795   -0.365944    2.175197
H       -3.428418   -1.237958    1.320248
H       -1.768749   -1.878062    1.323286
H       -2.617230    0.763608    0.000286
C       -2.362338   -0.961309   -1.279711
H       -1.768975   -1.877776   -1.323429
H       -3.428682   -1.237768   -1.319870
H       -2.147301   -0.365531   -2.174964
C       -0.522453    2.209401    0.690770
C       -0.522421    2.209131   -0.691161
H        0.373417    2.465454    1.250657
H       -1.447818    2.198328    1.258874
H        0.373478    2.464916   -1.251121
H       -1.447766    2.197863   -1.259287

23
Ni-J-t_053, G=-618.740591 a.u.
C        2.722478   -0.685579    0.000081
H        3.800372   -0.690983    0.000365
C        1.819943   -1.675590   -0.000038
H        2.177682   -2.709215    0.000152
O        0.507574   -1.504011   -0.000364
F        2.184967    0.620619   -0.000036
Ni       0.005446    0.291483   -0.000078
C       -2.130008   -1.002304    1.279144
C       -1.861834   -0.223498    0.000139
H       -1.928258   -0.403028    2.175247
H       -3.189313   -1.304396    1.319702
H       -1.514324   -1.904379    1.321897
H       -2.418479    0.721618    0.000400
C       -2.130423   -1.001858   -1.279045
H       -1.514630   -1.903833   -1.322394
H       -3.189697   -1.304104   -1.319280
H       -1.929136   -0.402202   -2.174999
C       -0.291694    2.202523    0.691127
C       -0.291549    2.202799   -0.690805
H        0.618651    2.417169    1.246299
H       -1.215742    2.225614    1.261255
H        0.618989    2.417641   -1.245574
H       -1.215383    2.226136   -1.261265

27
Ni-J-t_054, G=-633.992743 a.u.
C       -1.081494   -2.150368   -0.014084
H       -1.141321   -3.242160   -0.018877
C       -2.196431   -1.420603   -0.185123
H       -3.200199   -1.779685   -0.377234
O        0.125452   -1.630057    0.148948
O       -2.006320   -0.021114   -0.259868
C       -3.039889    0.724568    0.381436
H       -4.012986    0.458843   -0.049986
H       -3.057822    0.529048    1.460975
H       -2.850559    1.783686    0.192165
Ni       0.152451    0.223944   -0.029077
C        2.579166   -0.642769   -1.179719
C        2.099543    0.149752    0.029058
H        2.259639   -0.185243   -2.124448
H        3.680892   -0.683232   -1.193625
H        2.198495   -1.666814   -1.148728
H        2.438806    1.190530   -0.046814
C        2.519640   -0.442363    1.366607
H        2.113845   -1.449859    1.489476
H        3.618791   -0.503118    1.426902
H        2.181193    0.170694    2.211216
C        0.085250    2.111676   -0.844741
C        0.078069    2.202294    0.534919
H       -0.840947    2.127280   -1.413455
H        0.995382    2.259850   -1.418053
H       -0.850606    2.313305    1.088590
H        0.982602    2.422694    1.093287

31
Ni-J-t_055, G=-940.040934 a.u.
C        0.569763    2.321569   -0.000100
H        0.423327    3.410144   -0.000172
C        1.838096    1.814206   -0.000177
H        2.707840    2.464934   -0.000303
O       -0.546168    1.641361    0.000058
C        2.948071   -0.494129    1.434040
H        2.463340   -0.191653    2.367116
H        3.069423   -1.583798    1.440435
H        3.941940   -0.034056    1.390985
C        2.947526   -0.494544   -1.434270
H        2.462491   -0.192235   -2.367242
H        3.941458   -0.034567   -1.391679
H        3.068758   -1.584230   -1.440457
P        1.892836    0.038404    0.000009
Ni      -0.533438   -0.261635    0.000130
C       -2.954310    0.538795   -1.276554
C       -2.508486   -0.162501    0.000007
H       -2.642976   -0.008134   -2.176340
H       -4.053834    0.619018   -1.311046
H       -2.539796    1.549214   -1.330133
H       -2.873305   -1.198254    0.000149
C       -2.954482    0.539219    1.276273
H       -2.539922    1.549631    1.329604
H       -4.054007    0.619507    1.310557
H       -2.643322   -0.007450    2.176276
C       -0.570975   -2.227783   -0.689257
C       -0.570965   -2.227764    0.689594
H        0.349554   -2.357199   -1.250923
H       -1.491451   -2.343674   -1.253027
H        0.349557   -2.357162    1.251270
H       -1.491444   -2.343634    1.253364

27
Ni-J-t_056, G=-956.988976 a.u.
C        2.182040    1.532460   -0.379725
H        3.113153    2.050931   -0.574608
C        1.000150    2.170818   -0.170405
H        0.991417    3.268452   -0.169335
O       -0.165529    1.617131    0.032949
S        2.148778   -0.230089   -0.438983
C        2.805549   -0.717692    1.215358
H        2.186055   -0.298212    2.010918
H        2.806584   -1.810596    1.273884
H        3.832166   -0.356880    1.312574
Ni      -0.334649   -0.255568   -0.108004
C       -2.841492    0.839245   -0.893456
C       -2.256375   -0.022949    0.215922
H       -2.722227    0.375652   -1.880856
H       -3.922131    0.986124   -0.731668
H       -2.363903    1.822094   -0.916284
H       -2.693030   -1.028770    0.178871
C       -2.419486    0.563305    1.611686
H       -1.927030    1.536479    1.686482
H       -3.488371    0.702120    1.843862
H       -2.004303   -0.094853    2.385699
C       -0.624948   -2.073677   -1.057247
C       -0.411208   -2.295299    0.287959
H        0.189917   -2.147036   -1.772151
H       -1.626296   -2.054824   -1.476174
H        0.573258   -2.565924    0.659059
H       -1.236683   -2.461745    0.973410

27
Ni-J-t_057, G=-1018.738861 a.u.
C       -1.899176   -2.013213    0.082337
H       -2.312836   -3.007485    0.168993
C       -2.588106   -0.881644    0.181704
H       -3.659914   -0.893699    0.357581
O       -1.993542    0.347030    0.091023
C       -2.935349    1.444934   -0.035827
H       -3.601483    1.460102    0.831086
H       -2.351452    2.362382   -0.064963
H       -3.506594    1.337594   -0.961549
Cl      -0.166655   -1.973939   -0.209136
Ni       0.305365    0.375547   -0.009514
C        2.689259   -0.670888   -1.123339
C        2.235257    0.133190    0.083425
H        2.357636   -0.232577   -2.071264
H        3.789982   -0.673641   -1.145270
H        2.371192   -1.717665   -1.093061
H        2.665498    1.136577    0.047061
C        2.466289   -0.498398    1.447219
H        2.077117   -1.518271    1.519611
H        3.551550   -0.553125    1.627247
H        2.044629    0.096867    2.265555
C        0.443893    2.257923   -0.825311
C        0.429691    2.352745    0.554485
H       -0.467345    2.351545   -1.412408
H        1.370413    2.331341   -1.387276
H       -0.491534    2.528570    1.104907
H        1.343852    2.508990    1.119120

27
Ni-J-t_058, G=-658.376881 a.u.
C       -1.456315   -2.202141   -0.002143
H       -1.589174   -3.272876   -0.004569
C       -2.364349   -1.236821   -0.009175
H       -3.429089   -1.441631   -0.017928
O       -1.958703    0.074570   -0.009297
C       -3.032965    1.046903    0.016558
H       -3.617337    0.929157    0.933099
H       -2.565082    2.029920   -0.000768
H       -3.665560    0.922288   -0.866440
F       -0.122005   -1.817193    0.008047
Ni       0.258055    0.291206   -0.001328
C        2.422808   -0.730317   -1.288833
C        2.161310    0.029543    0.001183
H        2.170163   -0.143754   -2.179053
H        3.498718   -0.956317   -1.353559
H        1.895675   -1.688459   -1.332435
H        2.659731    1.001989   -0.002557
C        2.422256   -0.720178    1.297185
H        1.894897   -1.677828    1.348282
H        3.498092   -0.945920    1.364006
H        2.169442   -0.126534    2.182635
C        0.356787    2.205667   -0.700487
C        0.356789    2.210298    0.685680
H       -0.563561    2.332057   -1.267326
H        1.275435    2.337549   -1.264815
H       -0.563520    2.341150    1.251535
H        1.275356    2.345911    1.249229

35
Ni-J-t_059, G=-979.693115 a.u.
C        1.370514    2.307983    0.270772
H        1.722139    3.320954    0.467006
C        2.234965    1.289360    0.133518
H        3.293839    1.522290    0.220867
O        0.026344    2.174514    0.179270
C        2.744963   -1.410604    0.994335
H        2.407445   -1.230446    2.019295
H        2.638219   -2.477417    0.771595
H        3.805747   -1.147295    0.928062
C       -0.724347    3.389820    0.356520
H       -0.540694    3.815380    1.348563
H       -0.465874    4.117860   -0.419329
H       -1.775807    3.118339    0.265909
C        2.567764   -0.820573   -1.814539
H        2.409579   -1.876555   -2.057587
H        2.139167   -0.209740   -2.614429
H        3.644434   -0.628152   -1.764238
P        1.748697   -0.416365   -0.204973
Ni      -0.594113   -0.673881   -0.089661
C       -1.769021   -0.374427   -1.953877
C       -2.439926   -0.774912   -0.684686
H       -1.834801   -1.116612   -2.753438
H       -2.038942    0.623184   -2.310194
H       -0.614785   -0.280533   -1.818659
H       -2.743786   -1.823358   -0.655035
C       -3.437092    0.163537   -0.047064
H       -3.055252    1.188009    0.022866
H       -4.360080    0.199929   -0.644102
H       -3.725023   -0.170901    0.955025
C       -0.911682   -2.003100    1.536575
C       -0.832033   -0.709743    1.992943
H       -0.036709   -2.647718    1.510192
H       -1.870455   -2.492464    1.398237
H        0.099846   -0.294248    2.365062
H       -1.728872   -0.136535    2.208291

27
Ni-J-t_060, G=-956.973840 a.u.
C       -1.620721   -2.109320   -0.087033
H       -1.984706   -3.130398   -0.166138
C       -2.487308   -1.105983   -0.232513
H       -3.550095   -1.207020   -0.429840
O       -2.017587    0.212486   -0.209844
C       -3.004394    1.150791    0.226304
H       -3.243329    1.003164    1.286230
H       -2.603432    2.152392    0.069932
H       -3.916309    1.038863   -0.372360
S        0.098660   -1.893841    0.198639
Ni       0.192404    0.319944    0.010239
C        2.625791   -0.340899   -1.362105
C        2.160509    0.251175   -0.035008
H        2.152974    0.152062   -2.220259
H        3.715548   -0.209395   -1.468862
H        2.404563   -1.409576   -1.430033
H        2.426446    1.314763   -0.011506
C        2.766581   -0.420893    1.191273
H        2.561962   -1.495205    1.222279
H        3.861406   -0.291765    1.182024
H        2.391835    0.016318    2.123898
C        0.139639    2.299459   -0.676209
C        0.152265    2.287172    0.703368
H       -0.788595    2.374333   -1.235829
H        1.046366    2.461405   -1.250287
H       -0.763580    2.366186    1.282506
H        1.069598    2.438008    1.263611

31
Ni-J-t_061, G=-996.629590 a.u.
C        1.778593    1.769430   -0.721371
H        2.193058    2.683237   -1.131760
C        2.515071    0.660411   -0.631900
H        3.555624    0.624512   -0.945549
O        2.001124   -0.514117   -0.153384
C        2.996934   -1.525056    0.143195
H        3.692464   -1.151712    0.899553
H        2.463483   -2.390477    0.531646
H        3.532051   -1.798629   -0.770626
S        0.065205    1.787316   -0.243238
C        0.177139    2.495338    1.456849
H        0.562601    3.513951    1.378253
H       -0.835487    2.520048    1.863275
H        0.827493    1.886536    2.085953
Ni      -0.285240   -0.501539    0.030001
C       -2.391338   -0.173552   -1.701622
C       -2.223173   -0.363958   -0.200455
H       -1.860126   -0.932489   -2.288530
H       -3.458438   -0.271396   -1.955923
H       -2.068982    0.816510   -2.038743
H       -2.588321   -1.348284    0.103822
C       -2.873122    0.700165    0.667220
H       -2.632619    1.718516    0.344097
H       -3.966534    0.597604    0.594376
H       -2.618206    0.590606    1.727559
C       -0.343382   -2.613484   -0.049488
C       -0.375235   -2.193624    1.259097
H        0.587860   -2.878687   -0.542840
H       -1.248187   -2.906952   -0.572421
H        0.533752   -2.106557    1.851072
H       -1.305969   -2.141382    1.816501

27
Ni-J-t_062, G=-1222.887058 a.u.
C       -1.390026    2.208223    0.309968
H       -1.703418    3.212711    0.594087
C       -2.386275    1.251386   -0.021614
H       -3.433178    1.546424    0.003202
S        0.257353    1.916405    0.308141
P       -1.855465   -0.306494   -0.451396
C       -3.322561   -1.375526   -0.751715
H       -4.235862   -0.781749   -0.842209
H       -3.171309   -1.953548   -1.669216
H       -3.436346   -2.085799    0.076092
Ni       0.410800   -0.340512    0.006811
C        3.095923    0.984594   -0.610296
C        2.366531   -0.302970   -0.342445
H        3.197422    1.596860    0.291067
H        4.117297    0.746678   -0.946864
H        2.623752    1.580835   -1.397703
H        2.795283   -0.869595    0.484897
C        1.933968   -1.139943   -1.511268
H        2.053528   -0.624972   -2.467108
H        2.417537   -2.122983   -1.527222
H        0.829463   -1.427725   -1.472577
C        0.566889   -0.985055    2.110206
C        0.476601   -2.124381    1.357609
H       -0.310365   -0.551945    2.583131
H        1.524814   -0.583344    2.425725
H       -0.467302   -2.646359    1.233101
H        1.364323   -2.664197    1.038900

31
Ni-J-t_063, G=-1324.792859 a.u.
C        1.462100    2.350312   -0.436770
H        1.781387    3.364940   -0.648105
C        2.280312    1.347699   -0.121621
H        3.344584    1.579860   -0.075056
P        1.741965   -0.358927    0.232083
C        2.543774   -0.718307    1.858801
H        2.359982   -1.763009    2.129924
H        3.624899   -0.551586    1.814656
H        2.117298   -0.078654    2.636891
C        2.753910   -1.361312   -0.946470
H        2.625607   -2.426247   -0.726045
H        2.436119   -1.175996   -1.976603
H        3.817145   -1.116555   -0.857121
Cl      -0.283213    2.186903   -0.565980
Ni      -0.634912   -0.487752    0.084909
C       -3.411228    0.579786   -0.028382
C       -2.491663   -0.398559    0.666128
H       -3.657010    0.263733   -1.046967
H       -4.363604    0.637646    0.519767
H       -3.000179    1.593538   -0.065966
H       -2.885005   -1.415942    0.683486
C       -1.823265    0.015514    1.938776
H       -2.067493    1.034507    2.251950
H       -1.947648   -0.696310    2.758486
H       -0.674275    0.066190    1.822393
C       -1.000709   -1.211237   -1.837292
C       -0.858843   -2.292279   -0.994593
H       -0.162707   -0.837590   -2.420134
H       -1.983179   -0.861934   -2.138226
H        0.094272   -2.801334   -0.885095
H       -1.723820   -2.821364   -0.606720

31
Ni-J-t_064, G=-1263.020165 a.u.
C       -1.092749    2.453171   -0.000289
H       -1.200391    3.538840   -0.000419
C       -2.191059    1.667358   -0.000204
H       -3.195571    2.086993   -0.000251
P       -1.889325   -0.101189    0.000072
C       -2.862542   -0.763176   -1.436169
H       -2.830466   -1.858572   -1.450424
H       -3.910598   -0.447627   -1.386318
H       -2.426274   -0.390109   -2.367587
C       -2.862122   -0.762606    1.436866
H       -2.830073   -1.857996    1.451547
H       -2.425557   -0.389185    2.368001
H       -3.910184   -0.447046    1.387208
S        0.575416    1.915007   -0.000203
Ni       0.498820   -0.337522   -0.000061
C        3.081276    0.277484    1.277810
C        2.506198   -0.330029    0.000162
H        2.654906   -0.184206    2.177596
H        4.172894    0.124030    1.317584
H        2.897680    1.354414    1.343084
H        2.744771   -1.401353    0.000091
C        3.081762    0.277750   -1.277136
H        2.898187    1.354692   -1.342270
H        4.173396    0.124316   -1.316517
H        2.655740   -0.183762   -2.177178
C        0.483434   -2.346736    0.687557
C        0.483596   -2.346459   -0.688360
H       -0.436614   -2.472732    1.250438
H        1.401840   -2.455594    1.255160
H       -0.436323   -2.472194   -1.251513
H        1.402136   -2.455100   -1.255787

35
Ni-J-t_065, G=-1302.674390 a.u.
C       -0.931652    2.404386   -0.471869
H       -0.982031    3.472452   -0.676740
C       -2.014525    1.698701   -0.126381
H       -2.978117    2.203964   -0.062082
P       -1.906530   -0.081823    0.235218
C       -3.142247   -0.835197   -0.915121
H       -3.272897   -1.896449   -0.679752
H       -4.114384   -0.340732   -0.820437
H       -2.800779   -0.745157   -1.950370
C       -2.732379   -0.248857    1.880815
H       -2.786552   -1.307418    2.155083
H       -2.153190    0.277317    2.645015
H       -3.747501    0.161151    1.858081
S        0.674082    1.681903   -0.750131
C        1.712085    2.918528    0.129170
H        2.751452    2.730467   -0.143211
H        1.435257    3.916082   -0.220900
H        1.583138    2.848386    1.210791
Ni       0.385879   -0.681223    0.022782
C        1.748910   -0.608572    1.916154
C        2.216116   -1.104976    0.571863
H        0.649253   -0.313025    1.901669
H        1.793571   -1.374132    2.696550
H        2.264928    0.299671    2.240279
H        2.295153   -2.191895    0.525731
C        3.401838   -0.439728   -0.086974
H        3.370399    0.649956   -0.012088
H        4.330515   -0.770297    0.402260
H        3.488840   -0.710997   -1.144193
C        0.008138   -2.634111   -0.693982
C        0.538686   -1.839058   -1.694524
H       -1.060047   -2.810593   -0.627286
H        0.629259   -3.330177   -0.138219
H       -0.106721   -1.345815   -2.417501
H        1.588682   -1.898338   -1.961643

23
Ni-J-t_066, G=-1302.078015 a.u.
C       -2.830748   -0.175964    0.220227
H       -3.894178   -0.052300    0.423360
C       -2.446819   -1.388185   -0.194177
H       -3.057728   -2.267505   -0.343493
S       -1.822545    1.223962    0.482601
Cl      -0.733131   -1.686326   -0.559357
Ni       0.298681    0.422986    0.005679
C        2.538156   -1.470439   -0.566020
C        2.060879   -0.367262    0.368297
H        2.598363   -1.132358   -1.607173
H        3.546827   -1.806451   -0.277129
H        1.890260   -2.353355   -0.536220
H        2.780165    0.458909    0.352353
C        1.812939   -0.815025    1.806491
H        1.132243   -1.672080    1.860181
H        2.760659   -1.118797    2.281234
H        1.394247   -0.010721    2.426336
C        1.103920    1.671349   -1.392833
C        1.035295    2.332263   -0.171721
H        0.306731    1.785240   -2.123215
H        2.037091    1.253887   -1.757713
H        0.209711    3.001149    0.050186
H        1.914746    2.434500    0.458156

27
Ni-J-t_067, G=-1279.960318 a.u.
C        2.421380    1.113426   -0.506865
C        2.778161   -0.185596   -0.543022
S        0.738323    1.553769   -0.138171
S        1.729865   -1.543524   -0.237520
C        0.861672    1.956728    1.656286
H        1.492461    2.841093    1.774270
H       -0.144052    2.172704    2.022550
H        1.290593    1.109958    2.194296
H        3.096685    1.932780   -0.733370
H        3.812689   -0.428253   -0.788270
Ni      -0.340312   -0.495624   -0.010135
C       -2.042862    0.493728   -1.904581
C       -2.105387    0.328781   -0.386339
H       -1.688320   -0.417028   -2.406459
H       -3.043393    0.711775   -2.313540
H       -1.384315    1.317789   -2.202179
H       -2.830506   -0.456674   -0.142082
C       -2.513596    1.598711    0.350955
H       -1.860812    2.447861    0.116418
H       -3.534932    1.900593    0.067839
H       -2.514103    1.459154    1.439706
C       -1.190333   -2.396221    0.360258
C       -1.168200   -1.646134    1.518225
H       -0.416057   -3.127104    0.152162
H       -2.085783   -2.461382   -0.251302
H       -0.350274   -1.755076    2.225598
H       -2.047157   -1.115174    1.869689

27
Ni-J-t_068, G=-1341.729625 a.u.
C        2.607250    0.801851   -0.027713
H        3.679176    0.791838    0.154281
C        1.988718    1.972856   -0.168168
H        2.496686    2.928227   -0.110199
S        1.846278   -0.786006   -0.249995
C        2.520866   -1.713229    1.186331
H        2.110786   -2.723807    1.125052
H        3.608224   -1.764697    1.098338
H        2.232743   -1.245969    2.129202
Cl       0.274862    2.134843   -0.486470
Ni      -0.557951   -0.444207   -0.010399
C       -3.078515    1.023639    0.282146
C       -2.263978   -0.130951    0.817150
H       -3.512482    0.801503   -0.697459
H       -3.921403    1.217101    0.962911
H       -2.502818    1.951973    0.212389
H       -2.817226   -1.071083    0.835559
C       -1.403679    0.093410    2.031106
H       -1.468867    1.112004    2.424484
H       -1.561034   -0.647157    2.819261
H       -0.289807   -0.009228    1.788781
C       -1.179587   -0.968158   -1.918638
C       -1.163094   -2.109701   -1.144370
H       -0.330018   -0.704311   -2.544370
H       -2.108207   -0.444058   -2.123222
H       -0.298990   -2.770067   -1.140039
H       -2.075141   -2.518997   -0.720938

29
Ni-J-t_069, G=-1157.099142 a.u.
C        1.732897    0.730218   -0.229121
C        1.995447   -0.571274    0.181533
C        3.309489   -1.006342    0.329275
C        4.347639   -0.112679    0.057044
C        4.072138    1.193300   -0.355670
C        2.752483    1.626731   -0.502604
H        3.513153   -2.022286    0.650219
H        5.374593   -0.444065    0.169479
H        4.884296    1.881360   -0.565688
H        2.508553    2.634135   -0.822847
F        0.428930    1.134647   -0.367744
Cl       0.651654   -1.674182    0.515649
Ni      -1.432486   -0.297031    0.077655
C       -2.678797    2.191506   -0.425067
C       -2.787146    0.973015    0.461475
H       -3.070198    2.003458   -1.428994
H       -3.283965    3.003255    0.007351
H       -1.652018    2.563041   -0.506179
H       -3.774279    0.509663    0.451434
C       -2.128318    1.014778    1.820528
H       -1.190738    0.376091    1.862839
H       -1.756525    2.010671    2.081540
H       -2.758771    0.611190    2.616099
C       -2.013132   -1.035278   -1.736966
C       -2.625643   -1.773922   -0.740098
H       -1.082824   -1.373183   -2.189549
H       -2.554851   -0.260817   -2.272803
H       -2.184232   -2.700753   -0.377918
H       -3.663433   -1.605945   -0.467628

31
Ni-J-t_070, G=-1133.778899 a.u.
C        4.022613   -1.398085    0.000031
C        4.755871   -0.187408   -0.000042
C        4.254545    1.096893   -0.000093
C        2.659030   -1.612409    0.000066
C        2.899606    1.495050   -0.000084
C        1.560631   -0.697201    0.000041
C        1.769387    0.716125   -0.000026
H        4.625217   -2.302990    0.000063
H        5.837803   -0.287915   -0.000059
H        4.976014    1.908878   -0.000146
H        2.349824   -2.654320    0.000122
H        2.704875    2.564602   -0.000129
F        0.615024    1.448289   -0.000034
S       -0.014354   -1.373640    0.000107
Ni      -1.455458    0.389704    0.000029
C       -3.109673   -1.499400    1.288228
C       -3.073408   -0.696449   -0.000084
H       -2.992763   -0.869849    2.177250
H       -4.092704   -1.989447    1.370189
H       -2.350686   -2.287026    1.318710
H       -3.863337    0.060120   -0.000012
C       -3.109606   -1.499101   -1.288584
H       -2.350594   -2.286697   -1.319218
H       -4.092622   -1.989156   -1.370695
H       -2.992682   -0.869342   -2.177457
C       -2.370190    2.145095    0.687868
C       -2.370178    2.145208   -0.687567
H       -1.573727    2.632354    1.247229
H       -3.247719    1.860017    1.260751
H       -1.573703    2.632558   -1.246829
H       -3.247696    1.860230   -1.260515

29
Ni-J-t_071, G=-1095.326408 a.u.
C        1.675012    0.668825   -0.213864
C        1.872662   -0.662328    0.151496
C        3.220028   -1.053300    0.282563
C        4.261215   -0.152836    0.061386
C        3.999242    1.172581   -0.299991
C        2.675190    1.595848   -0.440899
H        3.432054   -2.080129    0.564850
H        5.288460   -0.489372    0.172078
H        4.811587    1.871431   -0.473990
H        2.419212    2.612315   -0.722393
F        0.356141    1.100794   -0.363732
S        0.520383   -1.760569    0.448282
Ni      -1.233714   -0.348869   -0.010022
C       -2.416854    2.247083   -0.560552
C       -2.526989    1.052021    0.374775
H       -2.704182    1.993816   -1.587536
H       -3.085763    3.056930   -0.228123
H       -1.401980    2.655843   -0.585158
H       -3.539105    0.633645    0.352358
C       -2.079954    1.324604    1.807303
H       -1.028384    1.636617    1.855026
H       -2.671765    2.145299    2.245877
H       -2.207534    0.450644    2.457017
C       -2.397555   -1.097212   -1.487691
C       -2.605178   -1.808936   -0.307382
H       -1.683792   -1.455863   -2.225673
H       -3.111579   -0.353987   -1.828413
H       -2.084304   -2.744032   -0.125126
H       -3.481235   -1.620983    0.308053

33
Ni-J-t_072, G=-1134.986975 a.u.
C        1.622937   -0.904429    0.358404
C        1.853864    0.412327   -0.045121
C        3.123380    0.739588   -0.540984
C        4.120332   -0.234082   -0.610981
C        3.856690   -1.540837   -0.192073
C        2.594829   -1.889065    0.296903
H        3.319782    1.755356   -0.870265
H        5.100943    0.027743   -0.994657
H        4.632415   -2.297946   -0.247838
H        2.363912   -2.896756    0.625694
F        0.381089   -1.240166    0.826195
S        0.563764    1.653715    0.044031
C        0.713500    2.239854    1.783697
H        1.689024    2.711592    1.913838
H       -0.072672    2.983936    1.935470
H        0.593748    1.412615    2.485381
Ni      -1.420425    0.284377   -0.145738
C       -2.694408   -0.193515    1.654566
C       -2.941545   -0.790101    0.296867
H       -3.491466    0.472661    1.992513
H       -2.447675   -0.935993    2.419432
H       -1.766498    0.480647    1.658861
H       -3.843263   -0.425460   -0.196559
C       -2.698182   -2.270519    0.108416
H       -1.710721   -2.580038    0.466353
H       -3.445919   -2.840792    0.680120
H       -2.803980   -2.570412   -0.938433
C       -2.171824    1.031846   -1.952241
C       -1.333812   -0.037329   -2.192737
H       -1.799015    2.053303   -1.974239
H       -3.251370    0.916202   -1.965079
H       -0.285756    0.116142   -2.440281
H       -1.734179   -1.025738   -2.398187

35
Ni-J-t_073, G=-1190.550057 a.u.
C       -4.647845   -0.431658    0.350808
C       -3.930781   -1.592820    0.310041
C       -2.546607   -1.746541    0.001218
C       -4.159020    0.881514    0.081300
C       -1.580555   -0.801380   -0.185270
C       -2.886318    1.335475   -0.125649
C       -1.596973    0.655779   -0.114154
H       -5.708985   -0.508348    0.571009
H       -4.463520   -2.520577    0.498553
H       -2.212721   -2.777119   -0.084189
H       -4.925931    1.651971    0.045735
H       -2.823076    2.399997   -0.311837
N       -0.451811    1.309324   -0.105308
C       -0.520170    2.774162   -0.102252
H       -1.059880    3.159300    0.772194
H        0.481992    3.194860   -0.081831
H       -1.007953    3.158110   -1.007502
Cl       0.015901   -1.475407   -0.573771
Ni       1.414741    0.320389   -0.000878
C        3.164999   -1.768645   -0.988261
C        2.954166   -0.885185    0.236977
H        3.241106   -1.188128   -1.914976
H        4.111286   -2.319467   -0.878856
H        2.380414   -2.521977   -1.121308
H        3.838339   -0.256664    0.367474
C        2.669112   -1.629865    1.537954
H        1.829919   -2.327924    1.455194
H        3.553619   -2.222010    1.819332
H        2.468062   -0.950192    2.375348
C        2.689503    1.855607   -0.563005
C        2.531379    1.873394    0.808977
H        2.077581    2.472036   -1.216379
H        3.570054    1.418129   -1.022892
H        1.798600    2.512266    1.292460
H        3.285353    1.452468    1.466231

35
Ni-J-t_074, G=-830.199583 a.u.
C       -4.537456   -0.541619    0.000012
C       -3.782804   -1.681143    0.000458
C       -2.360205   -1.774491    0.000603
C       -4.069485    0.807905   -0.000406
C       -1.442237   -0.776747    0.000350
C       -2.801163    1.323698   -0.000451
C       -1.504321    0.671919   -0.000100
H       -5.616802   -0.664499   -0.000044
H       -4.307847   -2.631806    0.000729
H       -1.936605   -2.775522    0.000973
H       -4.859177    1.555759   -0.000747
H       -2.756537    2.405741   -0.000831
N       -0.354366    1.317421   -0.000152
C       -0.390567    2.780325   -0.000523
H       -0.896272    3.176941    0.889431
H        0.625444    3.172867   -0.000280
H       -0.895689    3.176499   -0.891006
F       -0.134555   -1.229397    0.000579
Ni       1.414270    0.236707   -0.000012
C        2.527915   -1.919043   -1.291029
C        2.767860   -1.144018   -0.000548
H        2.697713   -1.304761   -2.182847
H        3.232142   -2.763435   -1.347501
H        1.520866   -2.345515   -1.350108
H        3.772721   -0.713274   -0.000381
C        2.528440   -1.920883    1.288916
H        1.521508   -2.347619    1.347768
H        3.232874   -2.765194    1.343988
H        2.698408   -1.307778    2.181509
C        2.756387    1.625322   -0.691285
C        2.755800    1.624543    0.693967
H        2.149022    2.326336   -1.258152
H        3.537222    1.121025   -1.252223
H        2.147890    2.324899    1.261074
H        3.536126    1.119577    1.255022

43
Ni-J-t_075, G=-864.852621 a.u.
C        3.532130   -1.549073   -0.922632
C        2.210001   -1.691609   -0.390111
C        1.362390   -0.758943    0.142544
C        4.402137   -0.508871   -0.769351
C        1.611089    0.685227    0.201039
C        4.151292    0.696022   -0.045709
C        2.960407    1.199809    0.388585
H        3.903157   -2.426666   -1.445822
H        1.843847   -2.707864   -0.454225
H        5.401376   -0.626863   -1.179328
H        5.025688    1.309630    0.160304
C        0.757867    2.900999    0.296713
H        1.529483    3.253892   -0.397825
H       -0.163840    3.432041    0.065225
H        1.054790    3.191692    1.313902
H        3.013053    2.151930    0.906854
C       -0.282509   -2.556511    0.448091
H       -0.248279   -2.805849   -0.611174
H        0.417217   -3.195368    1.001391
H       -1.284057   -2.745987    0.822703
C       -0.027862   -0.866467    2.136598
H        0.199603    0.175995    2.351928
H       -1.038148   -1.090716    2.481850
H        0.686259   -1.514637    2.658730
N        0.550700    1.455460    0.194035
N        0.038400   -1.124322    0.651874
Ni      -1.242486    0.426715   -0.095330
C       -3.525820   -1.175227    0.816271
C       -2.901454   -0.604828   -0.456421
H       -3.710572   -0.396977    1.566602
H       -4.501698   -1.626118    0.579453
H       -2.937625   -1.963142    1.296570
H       -3.597026    0.152046   -0.826669
C       -2.709564   -1.602554   -1.599026
H       -2.172962   -2.508744   -1.313614
H       -3.694773   -1.928262   -1.965861
H       -2.189501   -1.154180   -2.455048
C       -2.453023    2.145204    0.078541
C       -2.033352    2.025001   -1.226358
H       -1.922297    2.765351    0.794602
H       -3.441551    1.822287    0.386385
H       -1.152439    2.542868   -1.592161
H       -2.676182    1.598599   -1.989537

33
Ni-J-t_076, G=-766.911957 a.u.
C        3.759429   -1.483500   -0.000023
C        2.467218   -1.904020   -0.000087
C        1.412967   -0.920272   -0.000090
C        1.777151    0.544282   -0.000019
C        3.183568    0.908766    0.000039
C        4.120087   -0.071347    0.000037
H        4.563968   -2.213265   -0.000018
H        2.189312   -2.952340   -0.000137
H        3.472132    1.953443    0.000069
H        5.174893    0.185456    0.000076
O        0.201978   -1.228433   -0.000147
N        0.748174    1.335239   -0.000036
C        0.953228    2.782067    0.000047
H       -0.010407    3.290601   -0.000422
H        1.510882    3.098442    0.889648
H        1.511738    3.098431   -0.889022
Ni      -1.101963    0.250445   -0.000014
C       -2.433657   -1.840795    1.286672
C       -2.563437   -1.038224    0.000118
H       -2.499668   -1.210874    2.181711
H       -3.262721   -2.563034    1.345480
H       -1.501781   -2.411647    1.328074
H       -3.499554   -0.471938    0.000260
C       -2.434070   -1.840854   -1.286437
H       -1.502195   -2.411685   -1.328132
H       -3.263138   -2.563114   -1.344927
H       -2.500396   -1.210976   -2.181482
C       -2.348344    1.792545    0.687171
C       -2.348484    1.792396   -0.687283
H       -1.673760    2.427830    1.256184
H       -3.153550    1.334704    1.253426
H       -1.673986    2.427585   -1.256503
H       -3.153772    1.334452   -1.253336

35
Ni-J-t_077, G=-805.826176 a.u.
C       -3.582607   -1.785385   -0.000153
C       -2.186982   -1.821110   -0.000007
C       -1.231499   -0.788968    0.000111
C       -4.438369   -0.691713   -0.000210
C       -1.495308    0.668042    0.000220
C       -4.058987    0.657810   -0.000109
C       -2.802131    1.242157    0.000076
H       -4.061890   -2.763130   -0.000243
H       -1.726272   -2.805867   -0.000001
H       -5.505453   -0.898396   -0.000351
H       -4.883682    1.369487   -0.000186
O        0.013011   -1.134010    0.000199
N       -0.374667    1.387940    0.000397
H       -2.821257    2.326379    0.000104
C       -0.482865    2.835704    0.000478
H       -1.011834    3.215423   -0.887221
H       -1.012484    3.215281    0.887842
H        0.513266    3.283464    0.000892
Ni       1.300968    0.251626    0.000164
C        2.572497   -1.949315   -1.275268
C        2.705470   -1.121743   -0.000089
H        2.698339   -1.336659   -2.177576
H        3.342385   -2.738155   -1.309500
H        1.593892   -2.435504   -1.330335
H        3.678938   -0.613664   -0.000365
C        2.573216   -1.948892    1.275465
H        1.594734   -2.435235    1.331177
H        3.343250   -2.737596    1.309607
H        2.699387   -1.335906    2.177505
C        2.617452    1.678166   -0.691636
C        2.618788    1.677998    0.689993
H        2.007322    2.377641   -1.255763
H        3.389479    1.164736   -1.255806
H        2.009623    2.377551    1.255124
H        3.391698    1.164595    1.252906

39
Ni-J-t_078, G=-845.452654 a.u.
C       -3.528773   -1.664929    0.441439
C       -2.175619   -1.700317   -0.013294
C       -1.315471   -0.676051   -0.269567
C       -4.324117   -0.566355    0.606173
C       -1.465538    0.771781   -0.125990
C       -3.977826    0.798460    0.359533
C       -2.776965    1.369761    0.040698
H       -3.971447   -2.635343    0.648159
H       -1.754673   -2.690543   -0.171518
H       -5.345790   -0.740420    0.932353
H       -4.803495    1.499285    0.461398
O       -0.036230   -1.045020   -0.716024
N       -0.349944    1.466237   -0.215591
H       -2.799796    2.447404   -0.076160
C       -0.412607    2.925012   -0.210569
H        0.583441    3.330147   -0.394605
H       -1.066749    3.307485   -1.004431
H       -0.770413    3.321976    0.749215
C        0.026531   -1.203708   -2.169389
H       -0.242498   -0.263274   -2.657101
H        1.052446   -1.479866   -2.403185
H       -0.657050   -2.002642   -2.465378
Ni       1.343890    0.302064    0.037490
C        2.811810   -2.179596   -0.405845
C        2.578943   -1.082743    0.621898
H        3.242112   -1.794349   -1.338395
H        3.533049   -2.909174   -0.007760
H        1.896903   -2.733007   -0.638913
H        3.535461   -0.620567    0.881880
C        1.851301   -1.543709    1.881928
H        0.869840   -1.979252    1.658121
H        2.436061   -2.329889    2.384776
H        1.717602   -0.737085    2.613530
C        2.873699    1.568350   -0.512489
C        2.571287    1.779713    0.819307
H        2.426952    2.180214   -1.293478
H        3.729194    0.968973   -0.809025
H        1.898474    2.573988    1.127007
H        3.180970    1.350637    1.608116

43
Ni-J-t_079, G=-1151.495225 a.u.
C        3.729388   -1.343737   -1.061806
C        2.419183   -1.568578   -0.526787
C        1.533190   -0.691057    0.034263
C        4.523198   -0.249250   -0.875571
C        1.677727    0.759319    0.185763
C        4.207136    0.912782   -0.101963
C        3.003376    1.340048    0.376329
H        4.154402   -2.178052   -1.614142
H        2.091587   -2.601392   -0.608358
H        5.525721   -0.282903   -1.293926
H        5.052415    1.562237    0.116324
C        0.722894    2.906215    0.531488
H        1.413111    3.378622   -0.178249
H       -0.237189    3.408677    0.444776
H        1.095499    3.094684    1.547562
H        3.028168    2.264937    0.942682
C       -0.261917   -3.017459    0.227591
H       -0.191452   -3.204979   -0.846554
H        0.525567   -3.573154    0.747518
H       -1.228527   -3.390192    0.575731
C       -0.024134   -1.184959    2.447167
H        0.190089   -0.168072    2.784417
H       -0.987345   -1.491805    2.866322
H        0.756368   -1.862457    2.807332
N        0.571594    1.470461    0.274586
P       -0.137616   -1.219507    0.601501
Ni      -1.321045    0.549298   -0.113455
C       -3.574499   -1.254649    0.535416
C       -2.937536   -0.476880   -0.613218
H       -3.754554   -0.621039    1.412064
H       -4.550749   -1.656684    0.224169
H       -2.974220   -2.110685    0.862610
H       -3.642382    0.308374   -0.902963
C       -2.646122   -1.307223   -1.861877
H       -2.027272   -2.186023   -1.658841
H       -3.589413   -1.675893   -2.293642
H       -2.149090   -0.719590   -2.643880
C       -2.567401    2.297640    0.220848
C       -2.119304    2.335233   -1.069466
H       -2.054586    2.820203    1.023365
H       -3.546605    1.903721    0.471419
H       -1.231494    2.891393   -1.353347
H       -2.726781    1.964433   -1.889322

33
Ni-J-t_080, G=-1089.871582 a.u.
C        1.657210   -0.940688   -0.000007
C        1.858862    0.536712   -0.000022
C        3.229610    1.030223   -0.000039
C        4.271058    0.160723    0.000003
C        4.058157   -1.269250    0.000066
C        2.800547   -1.799399    0.000060
H        3.414144    2.096754   -0.000097
H        5.290108    0.535074   -0.000011
H        4.922704   -1.926181    0.000106
H        2.641724   -2.872543    0.000089
N        0.787784    1.286177   -0.000015
C        0.975343    2.738764    0.000023
H        1.528453    3.064528   -0.889039
H        0.011677    3.241962   -0.000361
H        1.527795    3.064548    0.889478
S        0.109631   -1.571583   -0.000066
Ni      -1.126391    0.312541   -0.000057
C       -2.850489   -1.617006    1.286976
C       -2.766666   -0.802911    0.000017
H       -2.721595   -0.998651    2.183066
H       -3.848471   -2.076504    1.356137
H       -2.122206   -2.433604    1.330416
H       -3.572230   -0.064060   -0.000015
C       -2.850485   -1.617151   -1.286847
H       -2.122157   -2.433712   -1.330213
H       -3.848446   -2.076705   -1.355946
H       -2.721636   -0.998883   -2.183004
C       -2.263113    2.027858    0.683401
C       -2.263356    2.027923   -0.683310
H       -1.529721    2.585690    1.259270
H       -3.094620    1.621230    1.250476
H       -1.530190    2.585865   -1.259374
H       -3.095044    1.621333   -1.250144

35
Ni-J-t_081, G=-1128.789345 a.u.
C        4.691700   -0.500566   -0.004865
C        3.931904   -1.652003   -0.053250
C        2.532816   -1.785090   -0.045014
C        4.191447    0.812361    0.063257
C        1.498174   -0.850166   -0.009434
C        2.893407    1.281380    0.070563
C        1.616567    0.617210    0.009073
H        5.773007   -0.611969   -0.011540
H        4.478311   -2.592342   -0.096259
H        2.182230   -2.814388   -0.073881
H        4.949498    1.592434    0.117594
H        2.836363    2.360025    0.136642
N        0.473690    1.301619   -0.019172
C        0.579309    2.757325   -0.029645
H        1.172742    3.124031   -0.879660
H       -0.406778    3.208808   -0.112697
H        1.036878    3.149237    0.891241
S       -0.107311   -1.502635    0.000579
Ni      -1.341471    0.320439   -0.007123
C       -3.065830   -1.651177    1.321423
C       -2.967787   -0.845199    0.025518
H       -2.973308   -1.011485    2.208222
H       -4.042727   -2.158873    1.384367
H       -2.291602   -2.422146    1.392436
H       -3.801389   -0.132620    0.018766
C       -3.093475   -1.707333   -1.231074
H       -2.320350   -2.480753   -1.285656
H       -4.070784   -2.217729   -1.249871
H       -3.021353   -1.107094   -2.146792
C       -2.504067    1.946642    0.647230
C       -2.510644    1.909269   -0.729475
H       -1.820973    2.584351    1.199075
H       -3.317312    1.522375    1.226564
H       -1.831374    2.514119   -1.322077
H       -3.329891    1.456656   -1.277936

39
Ni-J-t_082, G=-1168.437280 a.u.
C       -4.498074   -0.427555   -0.764878
C       -3.718514   -1.543948   -0.850810
C       -2.386216   -1.710938   -0.354404
C       -4.145902    0.820497   -0.158135
C       -1.490314   -0.780297    0.093372
C       -2.930500    1.288594    0.247928
C       -1.607778    0.678993    0.150225
H       -5.515071   -0.499942   -1.141127
H       -4.164019   -2.433455   -1.288067
H       -2.030837   -2.738879   -0.354345
H       -4.975893    1.510303   -0.020946
H       -2.942365    2.285038    0.675576
N       -0.497446    1.382297    0.211426
C       -0.620403    2.835920    0.348571
H       -1.070201    3.113275    1.311322
H        0.364318    3.297570    0.313701
H       -1.227605    3.276507   -0.452201
S        0.123346   -1.424006    0.583471
C        0.070766   -1.169970    2.406833
H        1.054943   -1.452107    2.786873
H       -0.137643   -0.126286    2.645207
H       -0.689666   -1.828862    2.830500
Ni       1.345306    0.389253   -0.095019
C        2.439658   -1.516096   -1.845385
C        2.868211   -0.774211   -0.581146
H        2.052157   -0.839598   -2.617818
H        3.307778   -2.031326   -2.284712
H        1.680698   -2.281613   -1.649857
H        3.680275   -0.086904   -0.835035
C        3.349612   -1.679122    0.548827
H        2.632208   -2.470210    0.797664
H        4.279169   -2.185606    0.248220
H        3.577363   -1.118212    1.463568
C        2.294435    2.047910   -1.032512
C        2.673712    1.994370    0.285358
H        1.470768    2.671342   -1.365914
H        2.924520    1.641917   -1.817476
H        2.159465    2.570029    1.050735
H        3.617502    1.551053    0.586089

33
Ni-J-t_083, G=-1152.087011 a.u.
C       -1.772809   -0.893665    0.000376
C       -1.807665    0.520785    0.000109
C       -3.135455    1.047277   -0.000559
C       -4.256693    0.223678   -0.000991
C       -4.148450   -1.169852   -0.000746
C       -2.871262   -1.735074   -0.000010
H       -3.280172    2.120396   -0.000791
H       -5.241199    0.685683   -0.001537
H       -5.028673   -1.804419   -0.001093
H       -2.730494   -2.811764    0.000280
N       -0.655033    1.255233    0.000448
C       -0.879705    2.690989    0.000777
H       -1.442580    3.029791    0.886676
H        0.064582    3.237556    0.001346
H       -1.441863    3.030375   -0.885365
Cl      -0.142757   -1.608226    0.001643
Ni       1.121740    0.346050    0.000215
C        2.877355   -1.579456   -1.282357
C        2.785728   -0.748807   -0.000793
H        2.770692   -0.959343   -2.181391
H        3.858165   -2.077808   -1.347179
H        2.115343   -2.364701   -1.334406
H        3.625673   -0.045174   -0.001048
C        2.878970   -1.580509    1.279952
H        2.117242   -2.366034    1.332174
H        3.859962   -2.078697    1.343244
H        2.773136   -0.961204    2.179632
C        2.205083    1.947167   -0.693335
C        2.206075    1.946926    0.693073
H        1.494615    2.541368   -1.257840
H        3.051916    1.565229   -1.254310
H        1.496321    2.540928    1.258716
H        3.053670    1.564880    1.252810

41
Ni-J-t_084, G=-826.384749 a.u.
C       -3.189121   -0.700866   -0.243991
C       -1.858888   -0.391435    0.011620
C       -1.398231    0.949978    0.074636
C       -2.375744    1.958627   -0.124376
C       -3.705573    1.638423   -0.396999
C       -4.128523    0.313438   -0.467258
H       -3.514360   -1.736332   -0.273946
H       -2.087261    3.001967   -0.093668
H       -4.416137    2.444828   -0.564601
H       -5.162259    0.063874   -0.686213
C        0.233140    2.567720    0.652261
H        1.252558    2.673044    1.014205
H        0.118080    3.244926   -0.212385
H       -0.433111    2.947964    1.443460
C       -0.810569   -1.622186    1.790931
H       -0.008673   -2.322300    2.045960
H       -0.620077   -0.667983    2.283864
H       -1.767756   -2.032135    2.143042
N       -0.065590    1.182280    0.347837
N       -0.845985   -1.403835    0.318382
C       -1.108816   -2.686760   -0.356502
H       -0.265431   -3.365881   -0.208896
H       -2.002986   -3.184605    0.042872
H       -1.256180   -2.515930   -1.425174
Ni       1.056710   -0.311815   -0.073766
C        3.304757    1.040252    1.153579
C        2.769032    0.682399   -0.233698
H        3.481067    0.139277    1.754144
H        4.270751    1.564775    1.065319
H        2.642816    1.688129    1.733754
H        3.454972   -0.068056   -0.641299
C        2.741737    1.821181   -1.250349
H        2.107935    2.659710   -0.961433
H        3.760857    2.218303   -1.392078
H        2.394025    1.466978   -2.228329
C        2.159395   -2.093208   -0.033259
C        1.810796   -1.770182   -1.331391
H        1.585594   -2.814477    0.540105
H        3.142647   -1.865788    0.364798
H        0.947739   -2.221441   -1.809216
H        2.507997   -1.281435   -2.003597

35
Ni-J-t_085, G=-805.826176 a.u.
C       -3.582608   -1.785385   -0.000154
C       -2.186982   -1.821110   -0.000008
C       -1.231499   -0.788968    0.000111
C       -4.438369   -0.691713   -0.000210
C       -1.495308    0.668042    0.000220
C       -4.058987    0.657810   -0.000108
C       -2.802131    1.242157    0.000076
H       -4.061890   -2.763130   -0.000244
H       -1.726272   -2.805867   -0.000002
H       -5.505453   -0.898396   -0.000351
H       -4.883682    1.369487   -0.000185
O        0.013011   -1.134010    0.000198
N       -0.374667    1.387940    0.000397
C       -0.482865    2.835704    0.000478
H       -1.012484    3.215281    0.887843
H        0.513265    3.283464    0.000891
H       -1.011835    3.215423   -0.887220
H       -2.821257    2.326379    0.000106
Ni       1.300968    0.251626    0.000164
C        2.572497   -1.949315   -1.275267
C        2.705470   -1.121743   -0.000089
H        2.698340   -1.336660   -2.177575
H        3.342385   -2.738155   -1.309499
H        1.593892   -2.435504   -1.330334
H        3.678938   -0.613664   -0.000364
C        2.573216   -1.948892    1.275466
H        1.594733   -2.435235    1.331177
H        3.343249   -2.737596    1.309608
H        2.699386   -1.335905    2.177506
C        2.617452    1.678166   -0.691637
C        2.618788    1.677998    0.689992
H        2.007322    2.377641   -1.255764
H        3.389479    1.164736   -1.255807
H        2.009624    2.377551    1.255123
H        3.391699    1.164595    1.252905

37
Ni-J-t_086, G=-806.972123 a.u.
C        2.660167   -1.687874    0.101597
C        1.603524   -0.805114   -0.043429
C        1.761048    0.602642   -0.076785
C        3.091605    1.073141    0.058337
C        4.163059    0.191132    0.208709
C        3.964330   -1.186484    0.233196
H        2.494212   -2.759097    0.124741
H        3.285248    2.139136    0.041076
H        5.167625    0.595427    0.308847
H        4.796714   -1.872378    0.355632
C        0.883186    2.790914   -0.329848
H       -0.040755    3.336670   -0.536659
H        1.310502    3.213905    0.597926
H        1.583911    3.040207   -1.143079
C        0.088921   -2.559023   -0.652885
H       -0.954225   -2.676255   -0.924146
H        0.726658   -2.721887   -1.527538
H        0.344161   -3.279526    0.131018
N        0.638642    1.365772   -0.250053
O        0.262223   -1.218097   -0.178841
Ni      -1.048156    0.392149   -0.015149
C       -2.456211   -1.715089    1.389769
C       -2.686997   -0.699011    0.266324
H       -2.094556   -1.224431    2.302330
H       -3.400019   -2.222582    1.649078
H       -1.736712   -2.498982    1.138780
H       -3.451294   -0.005990    0.637925
C       -3.242269   -1.295429   -1.031156
H       -2.530821   -1.925130   -1.576806
H       -4.124881   -1.924589   -0.829106
H       -3.559302   -0.510019   -1.728007
C       -1.937960    2.001249    0.908848
C       -2.278817    1.973246   -0.436637
H       -1.125186    2.619555    1.271231
H       -2.616117    1.617865    1.664954
H       -1.737007    2.565819   -1.166365
H       -3.239582    1.590654   -0.762783

41
Ni-J-t_087, G=-1113.011962 a.u.
C        3.370664    0.284628   -0.247689
C        1.996144    0.139916   -0.048827
C        1.370304   -1.139834    0.050023
C        2.246785   -2.259097   -0.064901
C        3.611694   -2.095030   -0.276971
C        4.198912   -0.829328   -0.372292
H        3.802057    1.282476   -0.306176
H        1.854354   -3.266223   -0.009978
H        4.232574   -2.983506   -0.373041
H        5.265791   -0.716526   -0.539006
C       -0.387920   -2.590433    0.666421
H       -1.414769   -2.600222    1.012980
H       -0.309158   -3.324534   -0.153702
H        0.238056   -2.965608    1.491912
C        1.197940    2.209912    1.850520
H        0.555412    3.076588    2.043426
H        0.995126    1.450927    2.611677
H        2.245847    2.519103    1.929250
N        0.010782   -1.246656    0.279055
C        1.365515    2.850297   -0.955614
H        0.711029    3.720823   -0.834765
H        2.395052    3.166287   -0.755649
H        1.303086    2.506299   -1.992525
P        0.833606    1.487013    0.180894
Ni      -1.192353    0.259882   -0.055634
C       -3.495781   -1.144456    1.157475
C       -2.916237   -0.769793   -0.209734
H       -3.663935   -0.254460    1.776984
H       -4.472650   -1.642511    1.036519
H       -2.869849   -1.823665    1.743188
H       -3.593464   -0.011128   -0.618751
C       -2.893184   -1.898548   -1.240000
H       -2.276380   -2.750766   -0.952008
H       -3.914885   -2.281964   -1.402954
H       -2.524635   -1.539879   -2.208994
C       -2.363911    2.014004    0.145864
C       -2.070652    1.809950   -1.186862
H       -1.786325    2.710594    0.746862
H       -3.313884    1.706708    0.569407
H       -1.256331    2.339144   -1.670495
H       -2.777434    1.333614   -1.857682

35
Ni-J-t_088, G=-1128.789345 a.u.
C       -4.191447    0.812361   -0.063259
C       -4.691700   -0.500566    0.004864
C       -3.931904   -1.652003    0.053250
C       -2.893406    1.281380   -0.070564
C       -2.532816   -1.785090    0.045014
C       -1.616567    0.617210   -0.009073
C       -1.498174   -0.850166    0.009435
H       -4.949497    1.592434   -0.117596
H       -5.773007   -0.611969    0.011538
H       -4.478311   -2.592342    0.096259
H       -2.836363    2.360024   -0.136644
H       -2.182230   -2.814389    0.073883
S        0.107311   -1.502635   -0.000577
N       -0.473690    1.301619    0.019173
C       -0.579309    2.757325    0.029646
H       -1.172743    3.124031    0.879660
H        0.406779    3.208808    0.112699
H       -1.036877    3.149237   -0.891240
Ni       1.341470    0.320439    0.007123
C        3.065830   -1.651174   -1.321425
C        2.967788   -0.845198   -0.025518
H        2.973307   -1.011479   -2.208222
H        4.042727   -2.158869   -1.384371
H        2.291602   -2.422143   -1.392440
H        3.801389   -0.132620   -0.018764
C        3.093475   -1.707336    1.231072
H        2.320351   -2.480757    1.285650
H        4.070785   -2.217731    1.249868
H        3.021351   -1.107100    2.146791
C        2.504067    1.946642   -0.647229
C        2.510643    1.909269    0.729476
H        1.820973    2.584351   -1.199075
H        3.317312    1.522376   -1.226562
H        1.831372    2.514119    1.322077
H        3.329889    1.456656    1.277938

37
Ni-J-t_089, G=-1129.968869 a.u.
C       -1.719214   -0.803831   -0.094724
C       -1.788360    0.619077   -0.034226
C       -3.093877    1.164502   -0.215508
C       -4.194084    0.348056   -0.456306
C       -4.083337   -1.045484   -0.525344
C       -2.823920   -1.616048   -0.339471
H       -3.237213    2.238239   -0.188201
H       -5.165997    0.815154   -0.601849
H       -4.950306   -1.667724   -0.723413
H       -2.692556   -2.694757   -0.383426
N       -0.650203    1.339334    0.191908
C       -0.864281    2.759324    0.403643
H       -1.632328    2.952956    1.169905
H        0.051092    3.241668    0.755684
H       -1.183373    3.294893   -0.508751
S       -0.113403   -1.516998    0.193881
C       -0.128948   -1.677353    2.030921
H       -0.857479   -2.444287    2.303602
H        0.868998   -1.982084    2.353699
H       -0.398491   -0.718822    2.476753
Ni       1.110121    0.415840   -0.022183
C        2.500130   -1.104040   -1.960923
C        2.723151   -0.645201   -0.517436
H        2.225488   -0.270949   -2.621341
H        3.417407   -1.554167   -2.375631
H        1.709417   -1.859515   -2.036203
H        3.558691    0.065647   -0.511824
C        3.109525   -1.793171    0.415728
H        2.373394   -2.606181    0.411897
H        4.067879   -2.239981    0.104802
H        3.236638   -1.455700    1.452823
C        2.154485    2.185172   -0.490811
C        2.323815    1.882738    0.841856
H        1.391046    2.878902   -0.822592
H        2.905393    1.916717   -1.226755
H        1.687166    2.321385    1.604585
H        3.217110    1.379279    1.197519

37
Ni-J-t_090, G=-1191.758348 a.u.
C        1.685295   -0.964470    0.189256
C        1.859738    0.414521    0.032925
C        3.116683    0.842415   -0.413678
C        4.133129   -0.076216   -0.685737
C        3.923126   -1.442135   -0.507286
C        2.680837   -1.898330   -0.062680
H        3.316798    1.897680   -0.553823
H        5.094546    0.286197   -1.035280
H        4.712953   -2.155759   -0.717654
H        2.486627   -2.956641    0.074348
N        0.764948    1.322806    0.363631
C        0.904376    2.629396   -0.323873
H        0.015721    3.232293   -0.131504
H        1.766743    3.196300    0.046443
H        1.014495    2.475188   -1.399164
C        0.747049    1.566828    1.841583
H       -0.101367    2.210038    2.088803
H        0.643520    0.623946    2.379623
H        1.673152    2.060165    2.162219
Cl       0.096585   -1.554536    0.726624
Ni      -1.229112    0.271986   -0.067152
C       -3.126941   -1.537100    1.034806
C       -2.797109   -0.890310   -0.304466
H       -3.232882   -0.803451    1.842782
H       -4.095268   -2.053798    0.950753
H       -2.395791   -2.290631    1.345669
H       -3.623365   -0.239489   -0.600190
C       -2.469182   -1.847633   -1.442563
H       -1.687450   -2.567564   -1.184928
H       -3.372550   -2.425115   -1.693089
H       -2.168273   -1.324278   -2.357907
C       -2.442506    1.949295    0.016515
C       -2.096749    1.698760   -1.296696
H       -1.892606    2.669510    0.616533
H       -3.404371    1.647201    0.419288
H       -1.263338    2.211765   -1.766757
H       -2.775213    1.188191   -1.972564

37
Ni-J-t_091, G=-831.408105 a.u.
C       -1.539061   -0.789927    0.596729
C       -1.673025    0.447150   -0.035132
C       -2.925568    0.749642   -0.582298
C       -3.976827   -0.166356   -0.494045
C       -3.800944   -1.390928    0.151827
C       -2.560886   -1.714966    0.707357
H       -3.090510    1.697985   -1.081037
H       -4.938573    0.085507   -0.928950
H       -4.621276   -2.097677    0.221949
H       -2.382292   -2.658133    1.212697
N       -0.527089    1.359396   -0.043525
C       -0.563078    2.190457    1.197487
H        0.299265    2.862077    1.210068
H       -1.479797    2.791676    1.232271
H       -0.531679    1.541483    2.074566
C       -0.524995    2.254061   -1.232238
H        0.414878    2.808882   -1.255283
H       -0.610881    1.658999   -2.143954
H       -1.344719    2.981476   -1.199755
F       -0.302163   -1.106328    1.114884
Ni       1.267966    0.138997   -0.108246
C        1.380162   -1.378880   -1.828854
C        2.390381   -1.289345   -0.709487
H        1.779468   -1.079506   -2.800584
H        0.898239   -2.359890   -1.892622
H        0.497690   -0.680819   -1.661240
H        3.370487   -0.928593   -1.024354
C        2.465111   -2.447349    0.262361
H        1.482155   -2.729014    0.652229
H        2.878315   -3.328511   -0.251371
H        3.127627   -2.233350    1.106467
C        2.774995    1.529340    0.114831
C        2.567639    0.859859    1.308290
H        2.311188    2.495150   -0.071208
H        3.600243    1.272166   -0.542610
H        1.940640    1.282939    2.088827
H        3.222138    0.049876    1.614526

39
Ni-J-t_092, G=-845.477430 a.u.
C       -3.502200    1.935770   -0.001829
C       -2.162045    1.904105   -0.293358
C       -1.217496    0.820367   -0.257239
C       -4.355446    0.882649    0.416746
C       -1.568379   -0.585706   -0.084306
C       -4.028654   -0.444197    0.555324
C       -2.792354   -1.092201    0.289842
H       -3.971942    2.913565   -0.078269
H       -1.687904    2.846977   -0.553333
H       -5.381631    1.160697    0.640988
H       -4.827474   -1.108152    0.875258
O        0.008789    1.127203   -0.411218
N       -0.440896   -1.462961   -0.336465
C       -0.281569   -1.659299   -1.812429
H       -0.192570   -0.692549   -2.310679
H        0.626269   -2.236887   -1.999346
H       -1.141835   -2.203051   -2.224237
H       -2.842134   -2.170127    0.403889
C       -0.499765   -2.774560    0.338813
H        0.462409   -3.274220    0.209626
H       -0.686931   -2.635953    1.406081
H       -1.269406   -3.434624   -0.082985
Ni       1.375535   -0.156115    0.077385
C        2.246995    2.289451    1.185692
C        2.703288    1.276093    0.148374
H        2.150594    1.848906    2.185072
H        2.996196    3.092726    1.262153
H        1.294512    2.751722    0.913870
H        3.646932    0.816961    0.458582
C        2.815785    1.807822   -1.272554
H        1.875543    2.243233   -1.622343
H        3.579614    2.600419   -1.304647
H        3.132640    1.035416   -1.983718
C        2.446650   -1.341215    1.384844
C        2.837119   -1.628080    0.093631
H        1.703310   -1.949322    1.894535
H        3.025266   -0.676741    2.018942
H        2.419089   -2.476335   -0.443311
H        3.738870   -1.204332   -0.337217

37
Ni-J-t_093, G=-807.015663 a.u.
C        3.619374   -1.764794    0.187298
C        2.262089   -2.049443    0.081024
C        1.313285   -1.007274   -0.015268
C        1.791569    0.320933   -0.005741
C        3.155807    0.598977    0.088531
C        4.079305   -0.442448    0.194574
H        4.330590   -2.583600    0.268159
H        1.897028   -3.072360    0.076368
H        3.507898    1.627819    0.082609
H        5.139721   -0.224798    0.280559
O        0.018994   -1.264032   -0.116611
N        0.763997    1.357344   -0.169565
C        0.936226    2.470422    0.783004
H        1.867428    3.026969    0.608633
H        0.104001    3.174150    0.680116
H        0.951820    2.074359    1.801013
C        0.802841    1.867856   -1.563420
H        1.775105    2.328709   -1.787996
H        0.640827    1.036051   -2.252678
H        0.018238    2.615229   -1.714537
Ni      -1.118977    0.202532    0.038371
C       -2.510869   -2.081829    1.078096
C       -2.615795   -1.068641   -0.052635
H       -2.576289   -1.604984    2.064376
H       -3.333683   -2.812910    1.014723
H       -1.564282   -2.625105    1.023818
H       -3.533773   -0.477817    0.060444
C       -2.576289   -1.691258   -1.443401
H       -1.643454   -2.239786   -1.598616
H       -3.414343   -2.396882   -1.568953
H       -2.670151   -0.937018   -2.235736
C       -2.235852    1.496701    1.172361
C       -2.375813    1.840722   -0.159317
H       -1.529604    2.017186    1.813367
H       -2.980952    0.899158    1.687192
H       -1.793513    2.651532   -0.587296
H       -3.236463    1.524501   -0.740732

41
Ni-J-t_094, G=-846.658623 a.u.
C       -2.307895    1.877213   -0.171837
C       -1.426314    0.868045    0.193412
C       -1.743237   -0.489184    0.033935
C       -2.981315   -0.820577   -0.519778
C       -3.876975    0.185421   -0.896740
C       -3.546082    1.526486   -0.719296
H       -2.036047    2.920177   -0.049573
H       -3.263200   -1.857929   -0.657510
H       -4.835099   -0.088236   -1.326480
H       -4.240340    2.306938   -1.013453
C       -0.932477   -2.790488   -0.136226
H       -0.077770   -3.422772    0.115548
H       -1.833678   -3.280793    0.252917
H       -1.017776   -2.708340   -1.221547
C       -0.038640    2.231707    1.640785
H        0.795607    2.006635    2.302923
H        0.150086    3.162436    1.099743
H       -0.963503    2.310057    2.216917
N       -0.735972   -1.452530    0.462413
C       -0.742085   -1.595268    1.949044
H       -1.700515   -2.002190    2.295784
H        0.060082   -2.276576    2.245788
H       -0.574788   -0.626855    2.419758
O       -0.153609    1.122158    0.716583
Ni       1.127533   -0.327041   -0.077953
C        3.169560    1.597012    0.604815
C        2.548861    0.910227   -0.603559
H        3.495076    0.886897    1.374446
H        4.068445    2.144615    0.283338
H        2.508517    2.332300    1.068161
H        3.318871    0.314814   -1.100147
C        1.885294    1.836075   -1.615375
H        1.101957    2.456784   -1.169410
H        2.639488    2.518633   -2.036960
H        1.450130    1.288642   -2.460255
C        2.457334   -1.894138    0.029880
C        1.972278   -1.809594   -1.261113
H        2.016504   -2.579407    0.750282
H        3.429330   -1.490951    0.297887
H        1.143414   -2.426788   -1.589957
H        2.545117   -1.338113   -2.052751

45
Ni-J-t_095, G=-1152.696364 a.u.
C       -1.555727   -1.056765    0.073486
C       -1.948573    0.285052   -0.058077
C       -3.313689    0.614011   -0.003587
C       -4.280212   -0.368050    0.188402
C       -3.884940   -1.700459    0.322361
C       -2.535689   -2.041983    0.259341
H       -3.625019    1.649489   -0.108620
H       -5.330811   -0.098616    0.233493
H       -4.627405   -2.478623    0.471360
H       -2.256694   -3.086015    0.352244
N       -0.133366   -1.439892   -0.035101
P       -0.652633    1.548772   -0.288193
C        0.247683   -2.328700    1.097947
H       -0.274683   -3.292591    1.063147
H        1.318499   -2.520246    1.060186
H        0.006429   -1.832183    2.039465
C        0.052955   -2.153655   -1.328717
H        1.094657   -2.455313   -1.435164
H       -0.576525   -3.050811   -1.388055
H       -0.213135   -1.487815   -2.153019
C       -1.140414    2.943906    0.820348
H       -0.458665    3.786735    0.666172
H       -2.157714    3.288671    0.612065
H       -1.083730    2.634447    1.868213
C       -0.960319    2.255394   -1.970964
H       -1.981549    2.640173   -2.059136
H       -0.257116    3.073409   -2.158777
H       -0.808512    1.486364   -2.733962
Ni       1.320432    0.347844    0.099164
C        2.723564   -0.012985   -1.744341
C        3.093457   -0.405319   -0.335066
H        1.688678    0.456407   -1.799126
H        3.374057    0.763094   -2.158329
H        2.667276   -0.864003   -2.428662
H        3.801659    0.289772    0.115738
C        3.525015   -1.829004   -0.062178
H        2.881937   -2.583460   -0.522979
H        4.534619   -1.985410   -0.471069
H        3.590909   -2.035653    1.011834
C        2.160715    1.791713    1.384395
C        1.853154    0.625011    2.069356
H        1.498690    2.649221    1.421852
H        3.176110    2.007286    1.065990
H        0.923941    0.541885    2.629049
H        2.623176   -0.097183    2.321858

39
Ni-J-t_096, G=-1168.432595 a.u.
C        3.850193   -1.782928   -0.051650
C        2.515632   -1.850897    0.284631
C        1.473004   -0.873005    0.248229
C        4.583958   -0.684832   -0.552369
C        1.686968    0.548108    0.073276
C        4.122775    0.601891   -0.709584
C        2.855578    1.140620   -0.376759
H        4.400504   -2.715626    0.045097
H        2.165665   -2.836474    0.581626
H        5.618089   -0.876260   -0.825596
H        4.835091    1.327580   -1.093541
N        0.541656    1.384651    0.395566
C        0.582523    2.743093   -0.188091
H        0.725713    2.684805   -1.269237
H       -0.367018    3.236947    0.017132
H        1.370334    3.368490    0.252217
H        2.818663    2.215507   -0.503642
C        0.421039    1.509459    1.887026
H       -0.503584    2.039183    2.124103
H        0.384362    0.523162    2.348560
H        1.271017    2.074238    2.291080
S       -0.107375   -1.503780    0.447493
Ni      -1.433406    0.234791   -0.074047
C       -3.286270   -1.680230    1.051628
C       -2.970053   -1.005668   -0.277182
H       -3.405723   -0.958208    1.867757
H       -4.239704   -2.223519    0.961657
H       -2.528327   -2.411217    1.350997
H       -3.792159   -0.333291   -0.537384
C       -2.723209   -1.956852   -1.440611
H       -1.944892   -2.695730   -1.227707
H       -3.650276   -2.511454   -1.654018
H       -2.447554   -1.427805   -2.360392
C       -2.744746    1.897068    0.043146
C       -2.387810    1.689054   -1.267109
H       -2.243264    2.642421    0.654748
H       -3.674389    1.515231    0.452335
H       -1.586882    2.257197   -1.731167
H       -3.021406    1.129306   -1.947651

37
Ni-J-t_097, G=-1129.987689 a.u.
C        1.607870   -1.031916   -0.065201
C        1.914912    0.338422   -0.007012
C        3.230962    0.755844    0.216198
C        4.252749   -0.177938    0.396992
C        3.957129   -1.540540    0.333299
C        2.650097   -1.960572    0.101913
H        3.476557    1.812018    0.254701
H        5.267560    0.161328    0.583732
H        4.743205   -2.278220    0.472528
H        2.413307   -3.019834    0.062405
N        0.825377    1.293263   -0.263996
C        0.799160    1.587181   -1.724961
H       -0.032949    2.258547   -1.954827
H        1.738692    2.061842   -2.042253
H        0.661415    0.653134   -2.271991
C        1.008832    2.551530    0.486202
H        0.135402    3.191942    0.349426
H        1.130880    2.327915    1.548475
H        1.883552    3.119358    0.141958
S       -0.043358   -1.594203   -0.345693
Ni      -1.173551    0.271674    0.052865
C       -2.879828   -1.792569    1.258160
C       -2.848950   -0.805522    0.094836
H       -2.666805   -1.303315    2.216581
H       -3.880792   -2.248384    1.337922
H       -2.151660   -2.598419    1.132226
H       -3.618458   -0.045053    0.273288
C       -3.130698   -1.448007   -1.261589
H       -2.417173   -2.241724   -1.502970
H       -4.138146   -1.896328   -1.262063
H       -3.100772   -0.714523   -2.076721
C       -2.063443    1.728899    1.254343
C       -2.285745    2.063625   -0.064312
H       -1.256701    2.182844    1.821683
H       -2.808795    1.202241    1.840699
H       -1.668738    2.800183   -0.569806
H       -3.212360    1.811342   -0.569367

41
Ni-J-t_098, G=-1169.643279 a.u.
C       -1.719737   -0.835992   -0.280220
C       -1.915215    0.504728    0.067749
C       -3.229464    0.979038    0.180631
C       -4.314872    0.142093   -0.072596
C       -4.107689   -1.186145   -0.448975
C       -2.808282   -1.673609   -0.555533
H       -3.419026    2.007438    0.468011
H       -5.323351    0.533631    0.017331
H       -4.950023   -1.835516   -0.665074
H       -2.633087   -2.700909   -0.861348
N       -0.761573    1.381261    0.319445
C       -0.643548    1.633787    1.786229
H        0.219806    2.275421    1.978576
H       -1.541856    2.124354    2.182305
H       -0.506143    0.684214    2.309222
C       -0.950648    2.671320   -0.399488
H       -0.065127    3.295338   -0.280867
H       -1.116404    2.472863   -1.460196
H       -1.802982    3.238467   -0.010075
S       -0.063979   -1.511953   -0.403238
C       -0.058050   -2.615905    1.072520
H       -0.879372   -3.326849    0.966028
H        0.887241   -3.160107    1.073546
H       -0.170192   -2.044887    1.995497
Ni       1.215090    0.379004   -0.123537
C        3.026329   -1.883274   -0.922263
C        2.914466   -0.637619   -0.055196
H        2.794285   -1.676687   -1.972501
H        4.061433   -2.254736   -0.886723
H        2.386661   -2.708841   -0.593939
H        3.669302    0.074011   -0.397651
C        3.083961   -0.866170    1.444201
H        2.346412   -1.558181    1.862708
H        4.073944   -1.308621    1.637368
H        3.041909    0.066267    2.020515
C        2.071436    1.802431   -1.422560
C        2.349392    2.188985   -0.132872
H        1.221473    2.210116   -1.962596
H        2.791717    1.254596   -2.021825
H        1.752825    2.939779    0.374644
H        3.304221    1.967135    0.332001

31
Ni-J-t_099, G=-1171.172606 a.u.
C       -3.582815    1.768585   -0.000062
C       -4.543999    0.725019    0.000152
C       -4.306693   -0.628800    0.000221
C       -2.212248    1.701573   -0.000213
C       -3.059872   -1.303336    0.000089
C       -1.307253    0.578185   -0.000200
C       -1.783285   -0.795273   -0.000102
H       -3.994200    2.775091   -0.000108
H       -5.584344    1.038691    0.000264
H       -5.176015   -1.280426    0.000384
H       -1.673911    2.645642   -0.000367
H       -3.127394   -2.387943    0.000147
O       -0.068262    0.847699   -0.000330
Cl      -0.492762   -1.995695   -0.000260
Ni       1.514767   -0.274204    0.000107
C        2.433507    2.007231    1.288234
C        2.713076    1.255492    0.000193
H        2.608543    1.391875    2.177848
H        3.120401    2.865657    1.354314
H        1.412871    2.396882    1.323209
H        3.723502    0.837475    0.000613
C        2.434401    2.006846   -1.288264
H        1.413801    2.396514   -1.324057
H        3.121366    2.865232   -1.354127
H        2.610020    1.391222   -2.177576
C        2.937867   -1.602810    0.690285
C        2.938073   -1.602688   -0.689882
H        2.368790   -2.341241    1.251940
H        3.676054   -1.045525    1.259645
H        2.369151   -2.341042   -1.251792
H        3.676399   -1.045309   -1.258967

31
Ni-J-t_100, G=-810.816455 a.u.
C       -3.654444    1.560775   -0.000089
C       -4.523792    0.438561    0.000039
C       -4.182980   -0.894840    0.000130
C       -2.280561    1.620327   -0.000141
C       -2.885220   -1.462762    0.000117
C       -1.301337    0.570749   -0.000078
C       -1.677801   -0.825147    0.000030
H       -4.154428    2.526372   -0.000152
H       -5.585952    0.667223    0.000065
H       -4.999223   -1.611495    0.000220
H       -1.824727    2.606960   -0.000239
H       -2.824547   -2.548432    0.000188
O       -0.069379    0.885700   -0.000124
F       -0.585405   -1.644619    0.000042
Ni       1.416489   -0.358814   -0.000078
C        2.561338    1.799044    1.288268
C        2.768218    1.025439    0.000118
H        2.672779    1.168432    2.177319
H        3.330401    2.584584    1.356380
H        1.584563    2.289064    1.320172
H        3.726504    0.498417    0.000119
C        2.561422    1.799216   -1.287942
H        1.584619    2.289185   -1.319861
H        3.330443    2.584812   -1.355882
H        2.672978    1.168726   -2.177065
C        2.629540   -1.864833    0.690317
C        2.629479   -1.864886   -0.690465
H        1.948332   -2.505932    1.247983
H        3.444488   -1.429438    1.261529
H        1.948208   -2.506010   -1.248025
H        3.444382   -1.429551   -1.261785

35
Ni-J-t_101, G=-826.074858 a.u.
C        3.551633   -1.852168    0.000227
C        4.465236   -0.774283   -0.000054
C        4.162683    0.568940   -0.000267
C        2.175723   -1.833608    0.000268
C        2.897892    1.203274   -0.000216
C        1.244108   -0.747541    0.000055
C        1.630160    0.660692   -0.000026
H        3.999112   -2.843230    0.000407
H        5.519021   -1.038032   -0.000098
H        5.006964    1.253240   -0.000468
H        1.669505   -2.795214    0.000450
H        2.954673    2.285790   -0.000349
O        0.513365    1.451803    0.000091
O        0.005171   -1.044726   -0.000076
C        0.648811    2.887013    0.000060
H        1.172449    3.221089    0.900233
H        1.172139    3.221083   -0.900297
H       -0.365802    3.280163    0.000236
Ni      -1.422993    0.233418    0.000069
C       -2.565625   -1.957863    1.286274
C       -2.764512   -1.175931   -0.000118
H       -2.683639   -1.331850    2.178113
H       -3.331509   -2.746909    1.346415
H       -1.586622   -2.442551    1.323059
H       -3.732821   -0.667000   -0.000036
C       -2.565715   -1.957605   -1.286677
H       -1.586752   -2.442360   -1.323595
H       -3.331669   -2.746572   -1.346959
H       -2.683701   -1.331398   -2.178383
C       -2.716257    1.675632    0.690575
C       -2.716201    1.675726   -0.690318
H       -2.088737    2.359903    1.258701
H       -3.503115    1.188807    1.258753
H       -2.088608    2.360088   -1.258251
H       -3.502984    1.188984   -1.258670

33
Ni-J-t_102, G=-1053.514113 a.u.
C        3.508268   -2.040567    0.010418
C        2.157865   -2.178126   -0.127220
C        1.312391   -1.014635   -0.100291
C        1.961261    0.319212   -0.003497
C        3.389057    0.390248    0.159097
C        4.135091   -0.749637    0.162645
H        4.139143   -2.924991    0.013402
H        1.680621   -3.146953   -0.227245
H        3.867447    1.358806    0.260283
H        5.213585   -0.699501    0.272143
O        0.051455   -1.139748   -0.146141
C        1.783104    3.187175    0.035123
H        2.517306    3.320457   -0.768210
H        1.078267    4.021590   -0.004673
H        2.304972    3.208323    0.998122
P        0.857975    1.606681   -0.194621
Ni      -1.307150    0.260238   -0.056256
C       -2.396496   -1.962748    1.338049
C       -2.684891   -1.131686    0.103532
H       -2.394167   -1.361243    2.254067
H       -3.193102   -2.714596    1.453352
H       -1.445735   -2.495260    1.262518
H       -3.626596   -0.586349    0.209778
C       -2.623808   -1.858090   -1.227500
H       -1.669884   -2.370430   -1.374542
H       -3.417510   -2.622359   -1.247420
H       -2.807339   -1.193132   -2.079700
C       -2.541925    1.712796    0.838285
C       -2.695837    1.764649   -0.526614
H       -1.840664    2.366775    1.351386
H       -3.254242    1.194233    1.472674
H       -2.122042    2.460054   -1.134025
H       -3.535595    1.284125   -1.020460

39
Ni-J-t_103, G=-1132.107288 a.u.
C       -3.408480   -2.288301   -0.000055
C       -2.046301   -2.154514   -0.000357
C       -1.210626   -0.972127   -0.000257
C       -4.419435   -1.286686    0.000432
C       -1.716001    0.392760   -0.000033
C       -4.248656    0.074515    0.000618
C       -3.027986    0.806756    0.000352
H       -3.774890   -3.312232   -0.000187
H       -1.458794   -3.068942   -0.000692
H       -5.443500   -1.651108    0.000659
H       -5.150886    0.680631    0.000979
O        0.042861   -1.192921   -0.000435
C       -0.726792    2.727544    1.448828
H       -0.640086    2.153146    2.375855
H        0.002678    3.543937    1.483004
H       -1.728818    3.165270    1.390786
H       -3.179183    1.885183    0.000492
C       -0.727488    2.727397   -1.449391
H        0.001781    3.543954   -1.483856
H       -0.640968    2.152972   -2.376418
H       -1.729596    3.164891   -1.391023
P       -0.337377    1.643081   -0.000317
Ni       1.534685    0.071379   -0.000137
C        2.524305   -2.240215   -1.284493
C        2.768503   -1.463015    0.000128
H        2.700017   -1.630872   -2.179437
H        3.220192   -3.092183   -1.337962
H        1.508538   -2.642242   -1.332132
H        3.781855   -1.049096    0.000336
C        2.523863   -2.240377    1.284563
H        1.508109   -2.642485    1.331763
H        3.219795   -3.092297    1.338200
H        2.699177   -1.631126    2.179647
C        3.049407    1.349769   -0.687554
C        3.048808    1.349633    0.688787
H        2.531700    2.122216   -1.249885
H        3.745606    0.739193   -1.253998
H        2.530612    2.121952    1.250850
H        3.744529    0.738930    1.255686

29
Ni-J-t_104, G=-1070.465849 a.u.
C       -1.499295    0.713595   -0.002490
C       -1.918758   -0.736751   -0.052134
C       -3.314606   -1.046990    0.035606
C       -4.227605   -0.036100    0.109619
C       -3.827442    1.360647    0.118034
C       -2.522014    1.732868    0.058262
H       -3.620244   -2.087770    0.021620
H       -5.287211   -0.267726    0.159142
H       -4.604672    2.116578    0.179844
H       -2.204880    2.769889    0.074524
O       -0.282458    1.006421    0.002531
S       -0.723937   -1.876135   -0.230983
Ni       1.183238   -0.299521   -0.059381
C        2.259753    2.092948    1.132852
C        2.496452    1.151938   -0.030726
H        2.364069    1.589525    2.100259
H        3.017353    2.891433    1.106097
H        1.277239    2.568678    1.089029
H        3.476169    0.672981    0.044553
C        2.273850    1.724404   -1.421065
H        1.295560    2.202667   -1.525504
H        3.035135    2.499131   -1.608595
H        2.395786    0.976961   -2.215507
C        2.472018   -1.566505    1.053457
C        2.648328   -1.808211   -0.287560
H        1.779892   -2.161194    1.645654
H        3.149286   -0.927459    1.611354
H        2.119777   -2.614752   -0.789588
H        3.474664   -1.366622   -0.837872

31
Ni-J-t_105, G=-1109.406033 a.u.
C        3.615609    1.694441   -0.000004
C        4.521347    0.626977   -0.000004
C        4.205591   -0.726776    0.000000
C        2.230534    1.675150   -0.000002
C        2.953223   -1.349402    0.000005
C        1.299404    0.597923    0.000002
C        1.650033   -0.828387    0.000006
H        4.059497    2.688304   -0.000008
H        5.577475    0.884657   -0.000007
H        5.051827   -1.411224    0.000000
H        1.731746    2.641149   -0.000003
H        2.985998   -2.436355    0.000008
O        0.059337    0.929833    0.000003
S        0.318597   -1.927124    0.000016
Ni      -1.392712   -0.309866   -0.000007
C       -2.418695    2.014157   -1.276863
C       -2.642548    1.211910   -0.000002
H       -2.609609    1.415441   -2.176703
H       -3.097562    2.882373   -1.314896
H       -1.393346    2.392410   -1.332811
H       -3.659418    0.798898   -0.000028
C       -2.418740    2.014112    1.276895
H       -1.393397    2.392373    1.332889
H       -3.097617    2.882321    1.314938
H       -2.609677    1.415363    2.176709
C       -2.859708   -1.608170   -0.690042
C       -2.859720   -1.608173    0.689997
H       -2.323896   -2.370112   -1.248470
H       -3.566204   -1.008235   -1.255462
H       -2.323913   -2.370131    1.248409
H       -3.566214   -1.008248    1.255429

35
Ni-J-t_106, G=-1149.052589 a.u.
C        3.544928    1.931208    0.125090
C        4.487991    0.911153   -0.180251
C        4.237419   -0.419195   -0.406244
C        2.181843    1.857842    0.235690
C        2.986427   -1.094224   -0.386424
C        1.272734    0.743647    0.077804
C        1.711943   -0.624076   -0.160597
H        3.970491    2.918785    0.286620
H        5.525758    1.229495   -0.234671
H        5.095002   -1.049626   -0.625144
H        1.654629    2.778706    0.470971
H        3.053099   -2.160890   -0.589027
O        0.037774    1.019649    0.176682
S        0.379370   -1.841765   -0.218057
C        0.470973   -2.531117    1.489307
H        0.300444   -1.752767    2.235196
H       -0.313334   -3.289017    1.557366
H        1.441249   -3.007608    1.641226
Ni      -1.479799   -0.160691   -0.118118
C       -2.369324    2.388713   -0.959210
C       -2.702743    1.348733    0.097126
H       -2.480097    1.998250   -1.977463
H       -3.064237    3.237695   -0.865083
H       -1.354697    2.778651   -0.843776
H       -3.709842    0.952252   -0.063090
C       -2.535464    1.803842    1.538471
H       -1.525480    2.173366    1.736919
H       -3.235476    2.629250    1.742350
H       -2.767453    1.008815    2.257436
C       -2.844971   -1.212102   -1.287840
C       -3.017696   -1.563555    0.033174
H       -2.226258   -1.812182   -1.950990
H       -3.486219   -0.480324   -1.769311
H       -2.555457   -2.461576    0.436023
H       -3.804233   -1.126103    0.640626

29
Ni-J-t_107, G=-1132.712207 a.u.
C        1.844172   -0.713088    0.000078
C        1.759115    0.695950   -0.000113
C        3.009931    1.364905   -0.000223
C        4.207722    0.659462   -0.000152
C        4.231057   -0.741988    0.000033
C        3.024256   -1.442789    0.000151
H        2.995542    2.451024   -0.000369
H        5.145229    1.210129   -0.000244
H        5.171852   -1.283302    0.000087
H        3.001258   -2.528290    0.000299
O        0.616030    1.336535   -0.000187
Cl       0.261794   -1.551743    0.000235
Ni      -1.079862    0.410894   -0.000041
C       -2.890285   -1.384282    1.280811
C       -2.780844   -0.556046   -0.000155
H       -2.770947   -0.767512    2.180480
H       -3.880023   -1.864112    1.346952
H       -2.142713   -2.184340    1.328253
H       -3.583412    0.191483   -0.000067
C       -2.890105   -1.383834   -1.281431
H       -2.142525   -2.183876   -1.329033
H       -3.879834   -1.863637   -1.347889
H       -2.770631   -0.766756   -2.180872
C       -1.952620    2.148861    0.691424
C       -1.952686    2.149213   -0.690555
H       -1.129334    2.601897    1.234565
H       -2.842872    1.894132    1.258708
H       -1.129459    2.602505   -1.233570
H       -2.843015    1.894783   -1.257852

29
Ni-J-t_108, G=-772.348913 a.u.
C        1.644248   -0.686741    0.000344
C        1.681609    0.717508    0.000124
C        2.982609    1.270015   -0.000263
C        4.108136    0.445459   -0.000397
C        3.998690   -0.950169   -0.000155
C        2.726865   -1.537139    0.000226
H        3.076596    2.352107   -0.000440
H        5.094782    0.902086   -0.000696
H        4.884390   -1.577306   -0.000266
H        2.582585   -2.613115    0.000422
O        0.567006    1.418961    0.000332
F        0.334803   -1.217706    0.000692
Ni      -1.046386    0.365375    0.000072
C       -2.435268   -1.673210    1.280792
C       -2.552777   -0.848742   -0.000312
H       -2.537595   -1.051605    2.179039
H       -3.225447   -2.439934    1.325848
H       -1.475519   -2.199151    1.342328
H       -3.499206   -0.294610   -0.000522
C       -2.434538   -1.672891   -1.281559
H       -1.474748   -2.198810   -1.342672
H       -3.224679   -2.439617   -1.327252
H       -2.536368   -1.051071   -2.179715
C       -2.126748    1.950124    0.692938
C       -2.126713    1.950093   -0.692909
H       -1.376062    2.515287    1.237199
H       -2.979965    1.585938    1.257892
H       -1.376010    2.515249   -1.237154
H       -2.979907    1.585878   -1.257882

33
Ni-J-t_109, G=-787.608534 a.u.
C        2.349004   -1.899126    0.000057
C        1.366711   -0.893015   -0.000002
C        1.819408    0.446690    0.000007
C        3.166999    0.782136    0.000058
C        4.122700   -0.243295    0.000113
C        3.706574   -1.574754    0.000113
H        2.014532   -2.932433    0.000047
H        3.488662    1.818333    0.000063
H        5.178912    0.008510    0.000158
H        4.445004   -2.372541    0.000155
O        0.069658   -1.172580   -0.000086
O        0.764706    1.370107   -0.000039
C        1.101641    2.752149   -0.000422
H        0.163323    3.308103   -0.000568
H        1.679124    3.010580    0.894773
H        1.679116    3.010076   -0.895766
Ni      -1.104042    0.264485   -0.000015
C       -2.502022   -1.825977    1.278021
C       -2.584931   -1.004413   -0.000090
H       -2.578632   -1.199387    2.175200
H       -3.331713   -2.550989    1.314294
H       -1.560563   -2.378939    1.323767
H       -3.497051   -0.395042   -0.000034
C       -2.501976   -1.825739   -1.278349
H       -1.560518   -2.378698   -1.324145
H       -3.331670   -2.550739   -1.314794
H       -2.578535   -1.198990   -2.175421
C       -2.246597    1.818440    0.692696
C       -2.246803    1.818716   -0.691881
H       -1.562570    2.447288    1.257705
H       -3.075039    1.404955    1.259562
H       -1.562951    2.447784   -1.256857
H       -3.075421    1.405460   -1.258653

37
Ni-J-t_110, G=-1093.646524 a.u.
C       -3.418166   -2.261710    0.000018
C       -2.033620   -2.349372   -0.000074
C       -1.233706   -1.178194   -0.000073
C       -1.903614    0.075335    0.000019
C       -3.305572    0.141900    0.000111
C       -4.072098   -1.018176    0.000114
H       -4.007136   -3.176383    0.000016
H       -1.529120   -3.311179   -0.000148
H       -3.800136    1.112292    0.000186
H       -5.156772   -0.964203    0.000192
O        0.083216   -1.286868   -0.000167
C       -1.264600    2.541673   -1.439619
H       -2.323515    2.818654   -1.392311
H       -0.663871    3.458171   -1.458765
H       -1.088367    1.990919   -2.368439
C       -1.264467    2.541795    1.439519
H       -2.323347    2.818910    1.392212
H       -1.088292    1.991066    2.368365
H       -0.663618    3.458216    1.458615
P       -0.769536    1.480420   -0.000025
Ni       1.278669    0.172266    0.000025
C        2.630595   -1.989911   -1.276508
C        2.736741   -1.167010    0.000057
H        2.742003   -1.370124   -2.175911
H        3.424421   -2.754935   -1.309991
H        1.664954   -2.499678   -1.329105
H        3.676963   -0.600058    0.000151
C        2.630438   -1.990060    1.276514
H        1.664802   -2.499852    1.328931
H        3.424274   -2.755074    1.310005
H        2.741726   -1.370378    2.176005
C        2.565116    1.653222   -0.690155
C        2.565211    1.653165    0.690225
H        1.947278    2.348642   -1.251065
H        3.345611    1.152859   -1.254742
H        1.947431    2.348600    1.251182
H        3.345728    1.152776    1.254757

31
Ni-J-t_111, G=-1109.411062 a.u.
C        4.008780   -1.345611    0.000089
C        4.672344   -0.127196    0.000240
C        4.085675    1.147802    0.000266
C        2.632327   -1.611085   -0.000060
C        2.749565    1.502781    0.000151
C        1.525123   -0.756830   -0.000102
C        1.560542    0.711939   -0.000013
H        4.641195   -2.231334    0.000089
H        5.758956   -0.160537    0.000346
H        4.782746    1.983900    0.000393
H        2.373239   -2.667669   -0.000157
H        2.527576    2.567343    0.000194
O        0.448665    1.338223   -0.000087
S       -0.059599   -1.467111   -0.000305
Ni      -1.293419    0.397982   -0.000171
C       -3.149966   -1.417375    1.277240
C       -2.989445   -0.593126    0.000083
H       -3.018881   -0.805706    2.178608
H       -4.158568   -1.860151    1.326557
H       -2.428954   -2.240296    1.331293
H       -3.758859    0.190238   -0.000487
C       -3.149888   -1.419098   -1.275954
H       -2.429029   -2.242231   -1.328782
H       -4.158565   -1.861752   -1.324821
H       -3.018542   -0.808676   -2.178126
C       -2.192109    2.178198    0.686602
C       -2.192046    2.178057   -0.687394
H       -1.376651    2.637405    1.237376
H       -3.072322    1.898167    1.257075
H       -1.376548    2.637145   -1.238206
H       -3.072213    1.897903   -1.257880

33
Ni-J-t_112, G=-1110.596664 a.u.
C       -1.920998    0.419996   -0.194159
C       -1.391680   -0.872090    0.057023
C       -2.323198   -1.936970    0.143055
C       -3.683250   -1.712534   -0.022060
C       -4.184337   -0.427665   -0.282140
C       -3.292690    0.636965   -0.371472
H       -1.935770   -2.932472    0.339058
H       -4.370579   -2.552715    0.046410
H       -5.249065   -0.265557   -0.419820
H       -3.651182    1.641620   -0.582295
O       -0.103277   -1.104239    0.212844
S       -0.744289    1.757625   -0.285864
C       -0.819713    2.430601    1.427174
H       -0.099324    3.250545    1.498383
H       -1.823686    2.816268    1.616718
H       -0.573246    1.652397    2.152473
Ni       1.198077    0.201777   -0.121461
C        2.343608   -2.277959   -0.920392
C        2.554596   -1.195720    0.127960
H        2.449773   -1.888682   -1.940751
H        3.092841   -3.077403   -0.797466
H        1.350118   -2.722907   -0.824452
H        3.523670   -0.705330   -0.026741
C        2.442758   -1.688331    1.563963
H        1.452079   -2.108858    1.755062
H        3.191923   -2.474438    1.755041
H        2.625183   -0.885777    2.290067
C        2.473254    1.355755   -1.263882
C        2.591808    1.730501    0.060307
H        1.824529    1.903007   -1.942639
H        3.185373    0.680622   -1.728059
H        2.053256    2.592357    0.445099
H        3.401829    1.364193    0.683629

33
Ni-J-t_113, G=-1172.351607 a.u.
C        4.215394    0.153628   -0.506250
C        3.132427    1.027390   -0.378876
C        1.886314    0.534331    0.013767
C        1.761773   -0.834784    0.263144
C        2.828792   -1.714328    0.138305
C        4.071044   -1.209030   -0.250067
H        5.177730    0.550789   -0.812593
H        3.267754    2.081023   -0.591329
H        2.691007   -2.770227    0.345228
H        4.915680   -1.882171   -0.350878
O        0.752214    1.317948    0.163387
C        0.972842    2.738358    0.307291
H        0.032794    3.165704    0.651301
H        1.749110    2.918504    1.055030
H        1.254523    3.183607   -0.651181
Cl       0.181739   -1.458129    0.775271
Ni      -1.261550    0.301222    0.005558
C       -3.052051   -1.829331    0.693997
C       -2.753792   -0.859164   -0.435661
H       -3.241068   -1.320411    1.645509
H       -3.969221   -2.385088    0.445677
H       -2.263109   -2.572623    0.844078
H       -3.614862   -0.209658   -0.608633
C       -2.263995   -1.467037   -1.741552
H       -1.415844   -2.144689   -1.604226
H       -3.081856   -2.058994   -2.182357
H       -1.996543   -0.708920   -2.488182
C       -2.466520    1.793469    0.739928
C       -2.259892    1.992545   -0.613933
H       -1.845834    2.280876    1.489463
H       -3.385694    1.350514    1.112147
H       -1.477467    2.654333   -0.976391
H       -3.014986    1.721529   -1.345568

33
Ni-J-t_114, G=-811.993506 a.u.
C       -4.192384   -0.030371   -0.000000
C       -3.168581    0.924736   -0.000008
C       -1.840328    0.499364   -0.000009
C       -1.595194   -0.870329   -0.000001
C       -2.580229   -1.833295    0.000005
C       -3.909378   -1.395645    0.000006
H       -5.223187    0.308416   -0.000000
H       -3.417715    1.978849   -0.000017
H       -2.314877   -2.885009    0.000012
H       -4.713026   -2.123918    0.000011
O       -0.720394    1.315840   -0.000024
F       -0.255814   -1.256881    0.000007
C       -0.960423    2.738555    0.000041
H        0.017277    3.216775    0.000050
H       -1.512191    3.027110   -0.898803
H       -1.512169    3.027014    0.898929
Ni       1.224568    0.244446   -0.000003
C        2.429055   -1.833434   -1.292559
C        2.638790   -1.061442   -0.000007
H        2.552649   -1.203895   -2.180766
H        3.189851   -2.626869   -1.358245
H        1.452641   -2.325129   -1.339418
H        3.602664   -0.546616   -0.000045
C        2.429104   -1.833351    1.292603
H        1.452680   -2.325019    1.339540
H        3.189882   -2.626803    1.358298
H        2.552759   -1.203760    2.180764
C        2.415924    1.749571   -0.693003
C        2.415944    1.749577    0.692941
H        1.741338    2.387321   -1.260704
H        3.241910    1.325635   -1.256587
H        1.741358    2.387336    1.260629
H        3.241935    1.325656    1.256530

41
Ni-J-t_115, G=-1133.300825 a.u.
C        3.202983    1.279285    0.332782
C        1.957192    0.734615    0.022703
C        1.763319   -0.656994   -0.005758
C        2.849401   -1.492905    0.286236
C        4.100296   -0.959774    0.597526
C        4.269811    0.422929    0.619761
H        3.359703    2.350272    0.363892
H        2.723331   -2.570684    0.272461
H        4.931667   -1.619788    0.822348
H        5.237019    0.850679    0.865128
C        0.002367   -2.945789    0.331336
H       -0.983708   -3.382415    0.155970
H        0.750277   -3.606924   -0.117101
H        0.175342   -2.889255    1.409207
C        1.097777    2.900199   -0.587158
H        0.169921    3.311366   -0.978892
H        1.394943    3.452966    0.309274
H        1.877446    2.973608   -1.350264
C        0.124726   -1.601272   -2.237501
H        0.919127   -2.312339   -2.486118
H       -0.838545   -2.011484   -2.555734
H        0.301648   -0.667635   -2.778670
O        0.842035    1.517360   -0.275039
P        0.091892   -1.266597   -0.420177
Ni      -1.227676    0.533922    0.053465
C       -2.622488   -1.057056    1.915029
C       -2.849096   -0.449338    0.536896
H       -2.225317   -0.328322    2.631728
H       -3.585811   -1.404964    2.319487
H       -1.951380   -1.919308    1.898697
H       -3.574703    0.364202    0.628075
C       -3.339454   -1.408799   -0.536692
H       -2.696749   -2.286149   -0.658176
H       -4.337491   -1.783536   -0.262486
H       -3.439066   -0.921073   -1.512921
C       -2.038783    2.436380    0.683195
C       -2.350491    2.236305   -0.633613
H       -1.157430    2.996445    0.982690
H       -2.746879    2.210953    1.475084
H       -1.731089    2.628018   -1.436796
H       -3.317335    1.848900   -0.939382

35
Ni-J-t_116, G=-1149.032457 a.u.
C       -3.917696   -1.708707   -0.042848
C       -4.731951   -0.573193    0.118957
C       -4.302769    0.735497    0.203878
C       -2.540433   -1.791901   -0.128394
C       -2.992456    1.250311    0.136007
C       -1.513828   -0.805465   -0.095806
C       -1.766019    0.615327   -0.011689
H       -4.438697   -2.661294   -0.098442
H       -5.802643   -0.745692    0.182724
H       -5.074886    1.489223    0.333760
H       -2.150924   -2.800840   -0.235632
H       -2.958555    2.329149    0.219234
O       -0.621893    1.363288   -0.079590
C       -0.724760    2.802893   -0.145154
H       -1.356421    3.101123   -0.986069
H       -1.111776    3.205512    0.795140
H        0.285395    3.167221   -0.307303
S        0.082224   -1.431872   -0.187579
Ni       1.494149    0.296122   -0.019783
C        3.169401   -1.782029   -1.102334
C        3.047210   -0.908559    0.135182
H        3.163140   -1.196402   -2.028125
H        4.132366   -2.314866   -1.063855
H        2.383427   -2.540138   -1.169563
H        3.881047   -0.202291    0.169023
C        2.945722   -1.648635    1.459502
H        2.148334   -2.397262    1.465523
H        3.895013   -2.176157    1.643074
H        2.788539   -0.970775    2.306203
C        2.654466    1.902352   -0.697967
C        2.564600    1.963258    0.673889
H        1.986963    2.467941   -1.344689
H        3.522185    1.478102   -1.193555
H        1.823042    2.583198    1.172456
H        3.358913    1.589573    1.312643

33
Ni-J-t_117, G=-1110.584134 a.u.
C        4.329645    0.008288    0.020457
C        3.268743    0.918799    0.015747
C        1.954911    0.448286    0.000833
C        1.668918   -0.927452   -0.009500
C        2.753659   -1.818585   -0.004305
C        4.070071   -1.360931    0.010264
H        5.350115    0.379839    0.032343
H        3.486920    1.979820    0.024338
H        2.543942   -2.884216   -0.012200
H        4.889069   -2.074874    0.013881
O        0.843169    1.298068   -0.004271
C        1.124665    2.697940   -0.010255
H        0.169849    3.218577   -0.023536
H        1.680594    2.984740    0.889190
H        1.699080    2.972722   -0.901737
S        0.014189   -1.545389   -0.030776
Ni      -1.169321    0.317087   -0.005574
C       -2.966704   -1.541317    1.307156
C       -2.836934   -0.743065    0.014701
H       -2.831939   -0.910178    2.193430
H       -3.974243   -1.984914    1.368782
H       -2.237584   -2.354192    1.364955
H       -3.602355    0.041287    0.010675
C       -2.991449   -1.575309   -1.253126
H       -2.265728   -2.391793   -1.303943
H       -4.000491   -2.018607   -1.283453
H       -2.872617   -0.968055   -2.158026
C       -2.139722    2.028388    0.685308
C       -2.145815    2.023054   -0.695678
H       -1.391186    2.574918    1.252549
H       -3.000863    1.697124    1.256641
H       -1.402095    2.565024   -1.273672
H       -3.011783    1.687426   -1.257178

37
Ni-J-t_118, G=-1150.242035 a.u.
C       -4.165775    0.209673   -0.703602
C       -3.134735    1.090829   -0.360428
C       -1.888273    0.577969   -0.003718
C       -1.681890   -0.811179    0.015622
C       -2.716900   -1.680164   -0.337555
C       -3.965107   -1.169403   -0.696572
H       -5.131939    0.617468   -0.984237
H       -3.317099    2.158261   -0.385088
H       -2.539525   -2.751303   -0.329224
H       -4.769258   -1.844180   -0.970301
O       -0.798780    1.368301    0.338708
C       -1.061050    2.759931    0.604857
H       -0.140203    3.175629    1.010668
H       -1.332720    3.288047   -0.314155
H       -1.860406    2.854735    1.344799
S       -0.080297   -1.471405    0.469255
C       -0.143468   -1.389550    2.308893
H        0.829945   -1.721072    2.677520
H       -0.349170   -0.371820    2.643146
H       -0.920209   -2.072708    2.658254
Ni       1.218094    0.376792   -0.058418
C        2.286575   -1.300085   -1.979612
C        2.736340   -0.698972   -0.655069
H        1.891742   -0.547285   -2.672855
H        3.155916   -1.757853   -2.477077
H        1.535881   -2.086333   -1.853583
H        3.525899    0.037454   -0.827906
C        3.197822   -1.696501    0.395192
H        2.481098   -2.509060    0.554010
H        4.136116   -2.162878    0.058010
H        3.412035   -1.220223    1.358954
C        2.063313    2.178792   -0.754431
C        2.432230    1.973082    0.553593
H        1.201722    2.789263   -1.011192
H        2.728155    1.932914   -1.576919
H        1.874442    2.411820    1.378353
H        3.401456    1.558516    0.813756

37
Ni-J-t_119, G=-1478.403939 a.u.
C       -4.356975   -0.262971    0.180499
C       -3.292797    0.632018    0.265828
C       -1.965771    0.214238    0.059837
C       -1.765200   -1.139913   -0.237512
C       -2.811499   -2.054022   -0.330048
C       -4.115101   -1.605551   -0.116946
H       -5.371275    0.086217    0.345606
H       -3.497187    1.673639    0.496741
H       -2.610890   -3.093849   -0.563866
H       -4.938521   -2.309683   -0.184912
P       -0.559408    1.394472    0.158900
C       -0.877190    2.370955    1.695193
H       -0.093206    3.127374    1.804524
H       -1.846642    2.877732    1.668669
H       -0.845706    1.712669    2.568250
C       -0.914312    2.612370   -1.185961
H       -0.189984    3.432589   -1.145122
H       -0.838297    2.126146   -2.162911
H       -1.919423    3.032751   -1.082431
Cl      -0.125752   -1.769945   -0.530281
Ni       1.499329    0.212179    0.050782
C        3.239873   -2.208436    0.038962
C        3.010316   -0.854075    0.671175
H        3.573726   -2.127421   -1.000458
H        4.037103   -2.735277    0.584712
H        2.351718   -2.846674    0.072151
H        3.898303   -0.221288    0.643533
C        2.252809   -0.778319    1.963140
H        1.915241   -1.753100    2.326858
H        2.771668   -0.219358    2.745949
H        1.264317   -0.201454    1.845939
C        2.347458    0.678825   -1.785252
C        2.677814    1.676682   -0.889064
H        1.498042    0.784746   -2.455341
H        3.056059   -0.104404   -2.034730
H        2.106416    2.598478   -0.837499
H        3.649696    1.700326   -0.405391

39
Ni-J-t_120, G=-1455.068865 a.u.
C       -3.849145   -2.064429    0.172463
C       -2.474792   -2.093081    0.145581
C       -1.504855   -1.034690    0.068177
C       -4.732329   -0.955167    0.123294
C       -1.835101    0.365908   -0.021739
C       -4.392922    0.372371    0.023816
C       -3.092398    0.938577   -0.049090
H       -4.329553   -3.037379    0.242722
H       -2.032468   -3.084770    0.197914
H       -5.792971   -1.189507    0.164805
H       -5.211739    1.086517   -0.007879
C       -0.729911    2.860873    1.060373
H       -0.800530    2.458210    2.075241
H        0.096120    3.579870    1.034914
H       -1.652599    3.400068    0.823526
H       -3.109403    2.022804   -0.139671
C       -0.578325    2.303913   -1.783791
H        0.210980    3.049618   -1.924111
H       -0.483614    1.555246   -2.575680
H       -1.548876    2.802495   -1.874492
S        0.124857   -1.590110    0.088807
P       -0.354170    1.497541   -0.132349
Ni       1.558528    0.149759    0.074376
C        2.954318   -1.542036   -1.650706
C        3.058085   -1.151437   -0.179136
H        2.827259   -0.671933   -2.309079
H        3.884768   -2.039648   -1.967182
H        2.130939   -2.237402   -1.843705
H        3.941317   -0.521037   -0.039271
C        3.137921   -2.320905    0.790815
H        2.305656   -3.024228    0.684766
H        4.061547   -2.890415    0.605257
H        3.167175   -1.988266    1.834722
C        2.930962    1.815902    0.058577
C        2.814237    1.322980    1.334584
H        2.379285    2.697710   -0.254505
H        3.738205    1.509352   -0.599690
H        2.129660    1.775299    2.048116
H        3.530434    0.620123    1.745762

37
Ni-J-t_121, G=-1416.624742 a.u.
C       -4.379370   -0.546969    0.041625
C       -3.420557    0.461621   -0.002265
C       -2.053466    0.148488    0.003018
C       -1.625770   -1.194482    0.048340
C       -2.606750   -2.205218    0.088847
C       -3.959856   -1.882557    0.087054
H       -5.437130   -0.300163    0.040396
H       -3.739722    1.501465   -0.040519
H       -2.292708   -3.244358    0.123585
H       -4.698180   -2.680017    0.121383
P       -0.721086    1.382801   -0.070595
C       -1.156047    2.641064    1.220464
H       -0.444624    3.473734    1.185537
H       -2.165380    3.041492    1.077962
H       -1.099288    2.176384    2.209475
C       -1.046440    2.316142   -1.640553
H       -0.352030    3.158220   -1.733844
H       -0.892669    1.645340   -2.490980
H       -2.071387    2.700661   -1.674732
S        0.089321   -1.658705    0.057452
Ni       1.326930    0.205554    0.044952
C        3.014587   -1.593330   -1.478715
C        2.957324   -0.961555   -0.088545
H        2.890953   -0.846745   -2.274218
H        3.991658   -2.079953   -1.639343
H        2.238045   -2.352053   -1.615539
H        3.773115   -0.231313   -0.012943
C        3.123096   -1.967517    1.046109
H        2.344702   -2.736874    1.037089
H        4.095345   -2.481506    0.962928
H        3.092808   -1.481007    2.029000
C        2.499030    1.948005   -0.329822
C        2.456069    1.688677    1.022315
H        1.854310    2.697314   -0.779263
H        3.324516    1.608166   -0.947078
H        1.758986    2.211917    1.671050
H        3.250698    1.146812    1.523850

41
Ni-J-t_122, G=-1456.286402 a.u.
C        4.355599   -0.259292   -0.242268
C        3.339444    0.693733   -0.197171
C        1.993221    0.306640   -0.102816
C        1.690595   -1.065657   -0.057487
C        2.707918   -2.025300   -0.120751
C        4.039244   -1.619527   -0.204260
H        5.391362    0.057904   -0.314816
H        3.600388    1.747887   -0.236150
H        2.459808   -3.082512   -0.113916
H        4.826922   -2.365233   -0.251247
P        0.621574    1.525876   -0.051298
C        0.925320    2.639303   -1.494860
H        0.166701    3.428568   -1.506750
H        1.914525    3.105684   -1.447707
H        0.846487    2.070045   -2.425505
C        1.022171    2.607624    1.393492
H        0.308048    3.435866    1.446473
H        0.958401    2.033227    2.322248
H        2.029761    3.026697    1.308978
S       -0.018815   -1.646419    0.029659
C       -0.114998   -2.214441    1.774971
H        0.088034   -1.391754    2.462603
H       -1.128615   -2.590799    1.928040
H        0.600474   -3.024632    1.929092
Ni      -1.385647    0.297038   -0.036434
C       -3.244701   -2.114873   -0.383088
C       -2.948063   -0.675370   -0.742284
H       -3.490849   -2.225955    0.679215
H       -4.125362   -2.460117   -0.945650
H       -2.422649   -2.794307   -0.628566
H       -3.802974   -0.037693   -0.510888
C       -2.365337   -0.383580   -2.109087
H       -1.979273   -1.280372   -2.601847
H       -3.075717    0.132711   -2.764101
H       -1.489619    0.325823   -2.057609
C       -2.442323    0.817829    1.678517
C       -2.555109    1.854240    0.766861
H       -1.699676    0.858138    2.472118
H       -3.240593    0.095365    1.813751
H       -1.939726    2.743434    0.855449
H       -3.438182    1.961542    0.143264

31
Ni-J-t_123, G=-1494.130674 a.u.
C        3.992352   -1.607014   -0.000108
C        4.828995   -0.466652   -0.000141
C        4.433223    0.852026   -0.000074
C        2.616954   -1.692611   -0.000036
C        3.116899    1.367141    0.000045
C        1.588058   -0.691657    0.000028
C        1.901701    0.711013    0.000091
H        4.508977   -2.563528   -0.000153
H        5.898738   -0.657983   -0.000221
H        5.218117    1.603174   -0.000106
H        2.221151   -2.704633   -0.000034
H        3.055115    2.451793    0.000106
S       -0.005299   -1.322972    0.000058
Cl       0.523527    1.816113    0.000253
Ni      -1.560314    0.332704    0.000002
C       -2.999676   -1.766979    1.288003
C       -3.040139   -0.961179    0.000007
H       -2.959731   -1.129759    2.178462
H       -3.922758   -2.363285    1.360965
H       -2.159283   -2.466681    1.326634
H       -3.914811   -0.305206   -0.000122
C       -2.999580   -1.767341   -1.287757
H       -2.159191   -2.467060   -1.326134
H       -3.922660   -2.363662   -1.360616
H       -2.959564   -1.130370   -2.178390
C       -2.775779    1.928320    0.686707
C       -2.775605    1.928098   -0.687449
H       -2.099807    2.567030    1.251114
H       -3.577986    1.471417    1.258275
H       -2.099465    2.566629   -1.251858
H       -3.577651    1.471016   -1.259099

35
Ni-J-t_124, G=-1472.011304 a.u.
C       -3.942378   -1.749379   -0.015641
C       -4.757653   -0.628222   -0.316331
C       -4.353440    0.677124   -0.461659
C       -2.578715   -1.825981    0.146729
C       -3.041908    1.203999   -0.337002
C       -1.551107   -0.823481    0.067477
C       -1.830993    0.582053   -0.093094
H       -4.471427   -2.693672    0.087266
H       -5.819137   -0.830088   -0.434357
H       -5.124421    1.409246   -0.686234
H       -2.193821   -2.821150    0.354085
H       -2.983781    2.282352   -0.464272
S        0.042866   -1.439702    0.193636
S       -0.419414    1.715336   -0.012309
C       -0.443519    2.126718    1.784962
H       -0.344498    1.222058    2.387389
H        0.409556    2.785357    1.963499
H       -1.366224    2.658115    2.025051
Ni       1.515662    0.245994   -0.145791
C        2.974847   -2.200762   -0.900373
C        3.028780   -1.014112    0.050080
H        2.875403   -1.889768   -1.946399
H        3.912338   -2.772315   -0.819888
H        2.158178   -2.893545   -0.674025
H        3.890199   -0.390639   -0.206514
C        3.091144   -1.374572    1.530159
H        2.276169   -2.037384    1.838822
H        4.035350   -1.902777    1.736222
H        3.078063   -0.489361    2.178340
C        2.600021    1.422255   -1.544400
C        2.829224    1.939222   -0.293505
H        1.828995    1.838661   -2.188371
H        3.295529    0.735363   -2.015609
H        2.267881    2.799364    0.063483
H        3.716068    1.683058    0.278024

29
Ni-J-t_125, G=-1455.685146 a.u.
C       -2.985195   -1.528961   -0.332435
C       -1.883228   -0.689838   -0.194189
C       -1.963539    0.666860    0.149273
C       -3.271331    1.163963    0.346353
C       -4.391453    0.350993    0.213461
C       -4.257618   -0.999984   -0.125353
H       -2.847702   -2.571800   -0.599802
H       -3.383589    2.211101    0.610250
H       -5.379363    0.773796    0.375211
H       -5.130876   -1.636539   -0.230272
S       -0.567707    1.724215    0.351587
Cl      -0.271341   -1.402675   -0.480085
Ni       1.269887    0.392701   -0.019913
C        2.940643   -2.048887   -0.404146
C        2.763406   -0.797079    0.444262
H        3.100072   -1.811216   -1.462491
H        3.819988   -2.619691   -0.065503
H        2.081304   -2.725489   -0.337109
H        3.674534   -0.190953    0.393244
C        2.395104   -1.064546    1.901291
H        1.497546   -1.686932    1.992970
H        3.214572   -1.597614    2.411556
H        2.223026   -0.137079    2.463069
C        2.386577    1.289824   -1.473434
C        2.473844    2.029426   -0.299272
H        1.655220    1.553192   -2.233446
H        3.186007    0.623695   -1.782423
H        1.843352    2.899776   -0.145612
H        3.341917    1.947529    0.349110

33
Ni-J-t_126, G=-1433.567271 a.u.
C       -1.844400   -0.626570    0.048002
C       -1.983724    0.775236    0.086762
C       -3.289662    1.283228    0.244069
C       -4.382842    0.431815    0.371823
C       -4.218443   -0.958275    0.349274
C       -2.939353   -1.486340    0.189139
H       -3.429217    2.359710    0.273164
H       -5.375670    0.856268    0.498760
H       -5.072814   -1.619156    0.460808
H       -2.784115   -2.562082    0.175576
S       -0.211139   -1.331816   -0.192581
S       -0.600048    1.861386   -0.038250
C       -0.183820   -1.469496   -2.028214
H       -0.383232   -0.492601   -2.471725
H        0.807354   -1.823836   -2.318863
H       -0.941824   -2.193239   -2.336582
Ni       1.232731    0.447269    0.049750
C        3.006727   -1.987915   -0.229688
C        2.717794   -0.747038    0.608783
H        3.226114   -1.735034   -1.275227
H        3.885847   -2.526302    0.159880
H        2.175268   -2.703259   -0.220776
H        3.607521   -0.106148    0.587057
C        2.370901   -1.059956    2.064273
H        1.522620   -1.749494    2.147213
H        3.224957   -1.534341    2.575644
H        2.123046   -0.154287    2.633971
C        2.539494    1.550196   -1.157880
C        2.470128    2.165063    0.074253
H        1.911741    1.891075   -1.976681
H        3.353792    0.880374   -1.415147
H        1.813726    3.012536    0.241355
H        3.220615    1.983468    0.838290

33
Ni-J-t_127, G=-1495.342936 a.u.
C        2.835384   -1.780459    0.044964
C        1.777918   -0.899181    0.250187
C        1.907615    0.474192   -0.007247
C        3.132571    0.949972   -0.495474
C        4.199048    0.075992   -0.707002
C        4.049745   -1.284161   -0.434764
H        2.710283   -2.837135    0.255065
H        3.240742    2.009156   -0.707636
H        5.141612    0.458888   -1.084650
H        4.875716   -1.969450   -0.597431
S        0.573978    1.649897    0.239810
C        0.683309    1.972577    2.048724
H        1.656905    2.414136    2.268706
H       -0.103121    2.693059    2.287958
H        0.542550    1.053102    2.619554
Cl       0.252094   -1.563262    0.848256
Ni      -1.432674    0.350503   -0.190525
C       -2.964684    0.028773    1.455796
C       -3.143458   -0.490811    0.054415
H       -1.973067    0.586359    1.580180
H       -3.707879    0.777814    1.740498
H       -2.894898   -0.762993    2.207544
H       -3.894290    0.051648   -0.521787
C       -3.199724   -1.984827   -0.165287
H       -2.399227   -2.521577    0.353376
H       -4.155089   -2.373581    0.218627
H       -3.159655   -2.242852   -1.228029
C       -1.906950    1.246484   -2.031245
C       -1.205313    0.074271   -2.229450
H       -1.398951    2.206819   -1.992125
H       -2.985707    1.283275   -2.147456
H       -0.127059    0.083300   -2.372799
H       -1.715979   -0.843886   -2.503899

35
Ni-J-t_128, G=-764.259552 a.u.
C        3.012620    1.671045    0.151325
C        0.572300    2.182250   -0.043921
C        3.676778    0.493969    0.132683
C        1.464320   -0.027833   -0.036849
H        4.733655    0.281740    0.186429
N        2.719959   -0.521060    0.012641
N        1.663863    1.331046    0.046821
C        3.095291   -1.936933   -0.034562
H        4.047156   -2.034223   -0.560199
H        3.201982   -2.337948    0.977648
H        2.337904   -2.498783   -0.578010
H        0.799861    3.248292   -0.051598
H        3.362850    2.689434    0.221840
N       -0.606788    1.700114   -0.137037
C       -1.674749    2.689613   -0.329924
H       -2.075163    2.588515   -1.341723
H       -2.481707    2.513303    0.380311
H       -1.303035    3.711914   -0.198039
Ni      -0.607564   -0.404810   -0.043578
C       -3.419636   -0.086219   -0.939438
C       -2.557095   -0.621084    0.199402
H       -3.105336   -0.483084   -1.912306
H       -4.461993   -0.406141   -0.788490
H       -3.437812    1.001747   -1.012112
H       -2.716478   -1.702571    0.231649
C       -2.866543   -0.071058    1.590792
H       -2.693204    1.004628    1.691383
H       -3.926179   -0.245341    1.834937
H       -2.277570   -0.572848    2.368676
C       -0.540933   -2.325374   -0.914323
C       -0.370959   -2.464039    0.442464
H        0.305550   -2.244988   -1.591008
H       -1.503013   -2.504473   -1.383324
H        0.612375   -2.520932    0.894414
H       -1.195659   -2.750269    1.086846

31
Ni-J-t_129, G=-744.861538 a.u.
C       -3.018499   -1.590153   -0.000035
C       -0.583800   -2.224327   -0.000088
C       -3.599137   -0.372828    0.000008
C       -1.350947    0.026587   -0.000017
H       -4.641572   -0.091302    0.000031
N       -2.569876    0.585600    0.000014
N       -1.640422   -1.336680   -0.000052
C       -2.848286    2.024491    0.000080
H       -3.421520    2.288698   -0.892383
H       -3.421268    2.288678    0.892710
H       -1.906188    2.568457   -0.000059
O        0.569640   -1.811027   -0.000071
H       -0.829286   -3.291522   -0.000132
H       -3.437522   -2.585003   -0.000058
Ni       0.753573    0.261518    0.000038
C        3.050901   -0.681689   -1.286898
C        2.693982    0.051401    0.000070
H        2.739093   -0.130195   -2.182436
H        4.144296   -0.794824   -1.351320
H        2.621456   -1.686936   -1.329994
H        3.152131    1.045179    0.000180
C        3.050676   -0.681923    1.286973
H        2.621307   -1.687220    1.329737
H        4.144064   -0.794970    1.351646
H        2.738592   -0.130659    2.182558
C        0.932020    2.228452   -0.688667
C        0.932129    2.228529    0.688514
H        0.020716    2.380694   -1.260108
H        1.857638    2.305988   -1.250487
H        0.020917    2.380833    1.260082
H        1.857832    2.306143    1.250182

31
Ni-J-t_130, G=-1067.817818 a.u.
C       -3.183788   -1.446805   -0.025505
C       -0.855198   -2.287797    0.041172
C       -3.684131   -0.196949   -0.042448
C       -1.410129    0.056847    0.005506
H       -4.704970    0.153553   -0.065489
N       -2.594944    0.691891   -0.018756
N       -1.790653   -1.290157    0.004938
C       -2.808373    2.142124   -0.053794
H       -3.017878    2.465302   -1.077637
H       -3.659430    2.390638    0.583668
H       -1.926639    2.653887    0.321819
H       -1.249440   -3.302363    0.049360
H       -3.664507   -2.413053   -0.026875
S        0.756533   -1.981210    0.073375
Ni       0.686551    0.336531    0.011631
C        3.101712   -0.278626   -1.405160
C        2.676379    0.317815   -0.064799
H        2.584361    0.185299   -2.254274
H        4.178561   -0.107813   -1.557647
H        2.943619   -1.361293   -1.466042
H        2.954966    1.375258   -0.055222
C        3.303352   -0.347798    1.157472
H        3.159443   -1.433745    1.182942
H        4.390344   -0.175397    1.151520
H        2.920006    0.063560    2.098894
C        0.697472    2.405394   -0.557672
C        0.754346    2.322505    0.809061
H       -0.239986    2.523547   -1.090904
H        1.594328    2.557441   -1.149677
H       -0.137489    2.358724    1.428426
H        1.696058    2.410549    1.341208

34
Ni-J-t_131, G=-747.061019 a.u.
C        1.797276    0.943829   -0.026180
C        3.186632    1.030300   -0.082684
C        3.942951   -0.143021   -0.076520
C        3.268384   -1.355766   -0.008823
C        1.870887   -1.356854    0.041088
N        1.128817   -0.241141    0.028443
H        5.026717   -0.104709   -0.119370
H        3.662387    2.004786   -0.127218
H        3.800189   -2.300908    0.006218
H        1.338171   -2.293784    0.095151
C        0.973625    2.150718    0.001651
H        1.480141    3.119785   -0.021852
N       -0.299267    2.049648    0.071326
C       -1.080049    3.282767    0.151816
H       -1.871698    3.273935   -0.602635
H       -1.552625    3.346369    1.137864
H       -0.459463    4.173222    0.003023
Ni      -0.926172    0.017509    0.019942
C       -1.042317   -2.468684    1.397601
C       -1.448148   -1.879519    0.046723
H       -1.505261   -1.921272    2.227139
H       -1.398748   -3.508162    1.464772
H        0.034162   -2.491810    1.586564
H       -2.540921   -1.864577    0.025423
C       -0.998111   -2.625582   -1.207991
H        0.082166   -2.651360   -1.370232
H       -1.335520   -3.671818   -1.152097
H       -1.446930   -2.194242   -2.109878
C       -2.931772    0.562696    0.452160
C       -2.765904    0.478667   -0.909142
H       -2.844719    1.509204    0.975101
H       -3.378180   -0.246706    1.020594
H       -2.528940    1.354291   -1.507312
H       -3.075697   -0.399359   -1.466211

32
Ni-J-t_132, G=-708.557365 a.u.
C       -2.058923    0.931317   -0.037717
C       -3.466980    0.937753   -0.097960
C       -3.855829   -0.405370   -0.065261
C       -2.668176   -1.161360    0.011934
N       -1.584115   -0.360387    0.029065
H       -4.107390    1.809309   -0.155869
H       -4.864132   -0.798556   -0.090202
H       -2.576640   -2.241435    0.061003
C       -1.076180    1.938993   -0.013277
H       -1.374873    2.990805   -0.030388
N        0.196059    1.625804    0.046530
C        1.124756    2.742001    0.174107
H        0.634123    3.692612   -0.074221
H        1.504348    2.817200    1.200463
H        1.982783    2.620706   -0.489774
Ni       0.434343   -0.393663    0.035183
C        3.129453    0.241206    1.087791
C        2.404426   -0.415426   -0.087375
H        2.788696   -0.164895    2.048776
H        4.213350    0.049713    1.023249
H        3.004762    1.324994    1.127520
H        2.668557   -1.479711   -0.050091
C        2.834059    0.096084   -1.464373
H        2.548580    1.136361   -1.648946
H        3.929263    0.038302   -1.579879
H        2.393660   -0.504755   -2.270236
C        0.439646   -2.338689    0.832007
C        0.389537   -2.428963   -0.539341
H       -0.467168   -2.359315    1.427891
H        1.374112   -2.451899    1.372738
H       -0.555110   -2.526079   -1.062804
H        1.283134   -2.613988   -1.126718

30
Ni-J-t_133, G=-727.655149 a.u.
C       -1.816442   -0.993919   -0.000068
C       -3.174948   -1.300307   -0.000090
C       -4.093847   -0.245024    0.000060
C       -3.607394    1.057967    0.000218
C       -2.220012    1.272509    0.000230
N       -1.335514    0.275446    0.000095
H       -5.161177   -0.441138    0.000051
H       -3.503588   -2.335267   -0.000222
H       -4.280185    1.909107    0.000335
H       -1.821083    2.282775    0.000359
C       -0.769493   -2.021503   -0.000244
H       -1.050019   -3.083212   -0.000396
O        0.423399   -1.706751   -0.000238
Ni       0.831099    0.267624    0.000038
C        3.024886   -0.867184   -1.286692
C        2.737301   -0.107107    0.000157
H        2.760965   -0.290930   -2.181462
H        4.104647   -1.072919   -1.350092
H        2.510046   -1.831591   -1.325864
H        3.264359    0.851581    0.000132
C        3.024544   -0.866913    1.287249
H        2.509785   -1.831364    1.326437
H        4.104304   -1.072536    1.351023
H        2.760306   -0.290524    2.181843
C        1.113600    2.212543   -0.689096
C        1.113714    2.212843    0.688248
H        0.210410    2.421767   -1.257610
H        2.039781    2.235167   -1.255157
H        0.210625    2.422340    1.256824
H        2.039993    2.235735    1.254135

32
Ni-J-t_134, G=-728.798253 a.u.
C       -1.350375    1.957118    0.019243
H       -1.915369    2.892645    0.010765
N       -0.063374    1.939729    0.094568
C        0.618932    3.230051    0.197845
H        1.096827    3.315089    1.179924
H        1.397326    3.305456   -0.567607
H       -0.072840    4.070457    0.074734
C       -2.106180    0.745229   -0.043267
C       -3.440840    0.451139   -0.111306
O       -1.372130   -0.428768   -0.001777
C       -3.549737   -0.971633   -0.109291
H       -4.249066    1.168466   -0.154219
C       -2.282713   -1.460810   -0.040406
H       -4.456800   -1.557645   -0.150298
H       -1.875937   -2.457603   -0.005982
Ni       0.848220    0.047683    0.030946
C        0.946233   -2.545692   -1.108508
C        1.452244   -1.789179    0.113452
H        1.449006   -2.219301   -2.024967
H        1.160626   -3.619155   -0.991650
H       -0.130623   -2.453150   -1.275790
H        2.544767   -1.819783    0.123334
C        0.926155   -2.238521    1.473885
H       -0.163997   -2.198097    1.564165
H        1.220132   -3.284984    1.650374
H        1.355099   -1.651886    2.295322
C        2.542116    0.584205   -1.020516
C        2.777105    0.737075    0.334619
H        2.210447    1.418795   -1.633438
H        2.912348   -0.281153   -1.561181
H        2.652167    1.698373    0.822460
H        3.338768   -0.003504    0.895302

34
Ni-J-t_135, G=-1033.651406 a.u.
C        1.643054    0.995901    0.177467
C        3.031456    1.173594    0.262391
C        3.884107    0.176230   -0.203074
C        3.330431   -0.980061   -0.752036
C        1.943939   -1.118251   -0.756381
N        1.111395   -0.179735   -0.275194
H        4.960651    0.306636   -0.152721
H        3.425106    2.103386    0.659364
H        3.951850   -1.775158   -1.148919
H        1.479371   -2.021697   -1.133160
C        0.718153    2.081546    0.475238
H        1.087843    2.904034    1.084611
C       -1.729748    3.527062    0.410342
H       -2.178963    4.088951   -0.414370
H       -2.541654    3.171889    1.055008
H       -1.079681    4.190469    0.987217
P       -0.797245    2.076650   -0.266053
Ni      -0.900128   -0.416403   -0.312398
C       -0.905142   -1.023408    2.271538
C       -1.013908   -1.868791    1.013176
H       -1.597529   -0.172134    2.275906
H       -1.178228   -1.643971    3.140206
H        0.111424   -0.654423    2.440398
H       -2.034604   -2.234072    0.876870
C       -0.034801   -3.019190    0.919797
H        0.994747   -2.718222    1.130989
H       -0.309362   -3.775279    1.671207
H       -0.067304   -3.522208   -0.053289
C       -2.926426   -0.577899   -0.901464
C       -2.128390   -1.423434   -1.644833
H       -3.210441    0.394171   -1.291747
H       -3.508971   -0.941030   -0.059210
H       -1.739844   -1.109353   -2.612434
H       -2.058259   -2.484098   -1.424597

30
Ni-J-t_136, G=-1050.615427 a.u.
C       -1.955264   -0.951560   -0.000034
C       -3.340827   -1.151945   -0.000068
C       -4.190561   -0.043611   -0.000013
C       -3.618089    1.222307    0.000087
C       -2.219094    1.337437    0.000101
N       -1.392532    0.290929    0.000028
H       -5.268162   -0.171829   -0.000035
H       -3.738787   -2.161657   -0.000127
H       -4.227550    2.119753    0.000153
H       -1.764584    2.322373    0.000189
C       -1.049551   -2.081310   -0.000020
H       -1.487134   -3.079091   -0.000029
S        0.585473   -1.934586    0.000035
Ni       0.785327    0.345015   -0.000061
C        3.211426   -0.512143   -1.286731
C        2.751982    0.165352   -0.000011
H        2.800338   -0.032534   -2.182864
H        4.307354   -0.440835   -1.360754
H        2.961887   -1.578058   -1.327008
H        3.108254    1.199070   -0.000095
C        3.211123   -0.511864    1.286972
H        2.961496   -1.577751    1.327439
H        4.307038   -0.440605    1.361231
H        2.799867   -0.032029    2.182911
C        0.924978    2.368621   -0.685156
C        0.925122    2.368635    0.684936
H        0.013163    2.504239   -1.260756
H        1.848361    2.430795   -1.252353
H        0.013394    2.504266    1.260677
H        1.848595    2.430821    1.251982

28
Ni-J-t_137, G=-689.169741 a.u.
C       -1.975603   -0.971657   -0.000040
C       -3.393246   -0.956193   -0.000224
C       -3.758951    0.384516    0.000041
C       -2.550611    1.130635    0.000366
N       -1.482084    0.327651    0.000327
H       -4.046810   -1.819553   -0.000525
H       -4.761268    0.793431    0.000006
H       -2.445491    2.211046    0.000639
C       -1.001335   -1.974067   -0.000439
H       -1.275908   -3.036194   -0.000831
O        0.238384   -1.686393   -0.000361
Ni       0.546755    0.265233    0.000326
C        2.815163   -0.836388   -1.277062
C        2.465402   -0.077634    0.000259
H        2.570948   -0.259381   -2.178472
H        3.895529   -1.052604   -1.315167
H        2.284020   -1.791588   -1.331102
H        2.982458    0.891120    0.000849
C        2.815144   -0.837737    1.276786
H        2.284051   -1.793008    1.329839
H        3.895525   -1.053922    1.314656
H        2.570917   -0.261671    2.178795
C        0.792042    2.208275   -0.689390
C        0.792529    2.208701    0.688746
H       -0.119179    2.395226   -1.249660
H        1.718936    2.240302   -1.253894
H       -0.118341    2.396056    1.249465
H        1.719781    2.241110    1.252625

28
Ni-J-t_138, G=-1012.140322 a.u.
C       -2.145395   -0.873935    0.000072
C       -3.562559   -0.686200    0.000160
C       -3.772688    0.678558    0.000172
C       -2.478048    1.278311    0.000092
N       -1.506550    0.366847    0.000039
H       -4.305871   -1.473357    0.000205
H       -4.718020    1.205453    0.000225
H       -2.257738    2.340787    0.000054
C       -1.370085   -2.016654   -0.000046
H       -1.847872   -2.995042   -0.000036
S        0.326016   -1.951742   -0.000246
Ni       0.534345    0.340724   -0.000053
C        3.006263   -0.511842   -1.276874
C        2.501291    0.160929    0.000113
H        2.623364   -0.019096   -2.179603
H        4.106828   -0.467773   -1.324101
H        2.720943   -1.567700   -1.333809
H        2.868307    1.195528   -0.000094
C        3.005683   -0.511183    1.277680
H        2.720117   -1.566946    1.335125
H        4.106240   -0.467288    1.325297
H        2.622543   -0.017827    2.179979
C        0.662871    2.340153   -0.687217
C        0.662958    2.340403    0.686435
H       -0.253289    2.477845   -1.252754
H        1.586801    2.402550   -1.253291
H       -0.253127    2.478321    1.252039
H        1.586954    2.402988    1.252378

28
Ni-J-t_139, G=-709.400843 a.u.
C        2.173857   -0.884890   -0.000226
C        3.549902   -1.000081   -0.000191
C        4.068952    0.318152    0.000356
C        2.984609    1.156075    0.000622
O        1.825100    0.452454    0.000276
H        4.110996   -1.925228   -0.000519
H        5.107857    0.615589    0.000535
H        2.887491    2.231980    0.001045
C        1.111940   -1.829522   -0.000641
H        1.385350   -2.891891   -0.001034
O       -0.099505   -1.523950   -0.000584
Ni      -0.789961    0.312178   -0.000043
C       -2.824808   -1.034764    1.290085
C       -2.642633   -0.259879    0.000461
H       -2.609920   -0.429805    2.177944
H       -3.879878   -1.342753    1.364961
H       -2.215669   -1.942021    1.318020
H       -3.224936    0.665580    0.000560
C       -2.825770   -1.035068   -1.288837
H       -2.216648   -1.942325   -1.317021
H       -3.880899   -1.343060   -1.362854
H       -2.611524   -0.430310   -2.176984
C       -1.129457    2.219352    0.689343
C       -1.129670    2.218841   -0.690663
H       -0.225547    2.449735    1.251051
H       -2.053945    2.229171    1.259781
H       -0.225867    2.448840   -1.252701
H       -2.054255    2.228190   -1.260955

28
Ni-J-t_140, G=-1032.363728 a.u.
C        2.313502    1.772412   -0.429737
C        3.646046    1.439563   -0.413579
C        3.695075    0.062134   -0.113357
C        2.381828   -0.371148    0.037714
O        1.533949    0.702090   -0.160611
H        1.794439    2.701868   -0.614051
H        4.476146    2.106837   -0.596269
H        4.576208   -0.557914   -0.015277
C        1.867244   -1.644543    0.332649
H        2.628571   -2.413360    0.465702
S        0.284301   -2.133232    0.499809
Ni      -1.172427   -0.293121    0.145249
C       -2.021522    2.463771   -0.326646
C       -2.233978    1.254440    0.555115
H       -2.535086    2.362091   -1.287639
H       -2.433383    3.360529    0.159307
H       -0.959555    2.658386   -0.517507
H       -3.280852    0.958573    0.644729
C       -1.456638    1.149661    1.833084
H       -0.714293    0.267294    1.816568
H       -0.800260    2.003969    2.022059
H       -2.070631    0.921174    2.707694
C       -1.610413   -0.585474   -1.875493
C       -2.592603   -1.194841   -1.129214
H       -0.751888   -1.146976   -2.234114
H       -1.771864    0.391468   -2.321597
H       -2.525340   -2.247223   -0.862053
H       -3.555928   -0.720175   -0.969810

39
Ni-J-t_141, G=-879.352659 a.u.
C       -3.000752    0.111752   -0.002509
C       -1.056080   -1.441725    0.009941
C       -1.973517   -2.496672    0.013842
C       -3.368226   -2.244974    0.010507
C       -3.908556   -0.977527    0.002387
C       -3.062607    1.490022   -0.007035
C       -0.840786    0.946937    0.006133
H       -1.617925   -3.517431    0.018480
H       -4.037440   -3.101994    0.013779
H       -4.977280   -0.799466   -0.001196
H       -3.909304    2.157888   -0.011251
N       -1.754304    1.957594    0.002437
N       -1.626606   -0.165970    0.004878
C       -1.457503    3.382459   -0.061253
H       -1.503464    3.743215   -1.094712
H       -2.192086    3.929358    0.535875
H       -0.465891    3.576743    0.342158
N        0.287511   -1.440825    0.007866
C        0.840472   -2.788145    0.010712
H        1.923627   -2.762229    0.000929
H        0.528950   -3.352289    0.904203
H        0.513904   -3.362181   -0.871012
Ni       1.127839    0.356077    0.006218
C        3.346691   -1.006866   -1.349207
C        3.016176   -0.291831   -0.035062
H        3.201091   -0.332368   -2.202965
H        4.403665   -1.323416   -1.365560
H        2.743334   -1.896391   -1.544477
H        3.615657    0.626973   -0.048762
C        3.425215   -1.020553    1.248959
H        2.825281   -1.904107    1.478719
H        4.476838   -1.349865    1.193206
H        3.344679   -0.351572    2.115537
C        1.815580    2.230261   -0.618131
C        1.841349    2.163408    0.761750
H        0.988802    2.682931   -1.153061
H        2.714591    2.067224   -1.203171
H        1.031267    2.551513    1.370189
H        2.761282    1.952448    1.296525

43
Ni-J-t_142, G=-919.017016 a.u.
C       -3.003983    0.323018    0.164465
C       -1.249428   -1.371156   -0.033398
C       -2.186806   -2.341990    0.146699
C       -3.566217   -1.998465    0.355279
C       -3.978659   -0.697498    0.346359
C       -2.988037    1.695482    0.114243
C       -0.809745    1.023041   -0.090929
H       -1.906371   -3.386549    0.113649
H       -4.282943   -2.799092    0.502388
H       -5.018411   -0.423205    0.484336
H       -3.793834    2.409158    0.183219
N       -1.670464    2.080374   -0.045943
N       -1.653641   -0.049339    0.015108
C       -1.299478    3.495005   -0.127493
H       -0.411379    3.611251   -0.745991
H       -2.119680    4.046841   -0.590061
H       -1.115933    3.903558    0.870628
N        0.155105   -1.534948   -0.340568
C        0.660282   -2.794356    0.266100
H        0.184748   -3.669887   -0.191515
H        1.730242   -2.867811    0.100323
H        0.457000   -2.789630    1.337652
C        0.312176   -1.606997   -1.835852
H        1.372930   -1.670158   -2.078298
H       -0.206479   -2.489603   -2.229489
H       -0.108932   -0.708268   -2.290221
Ni       1.168595    0.431282    0.019649
C        3.648851   -1.127316   -0.675273
C        3.005393   -0.243608    0.392158
H        3.668212   -0.633207   -1.654695
H        4.696295   -1.328941   -0.403811
H        3.179617   -2.106145   -0.808335
H        3.623168    0.657257    0.438381
C        2.969569   -0.828739    1.804983
H        2.401732   -1.758277    1.888455
H        3.993243   -1.055711    2.142032
H        2.552333   -0.117726    2.529712
C        2.043566    2.140046   -0.828406
C        1.869086    2.363537    0.520120
H        1.305881    2.461354   -1.558184
H        3.009335    1.852368   -1.230852
H        1.002499    2.885071    0.905749
H        2.689643    2.248830    1.220252

35
Ni-J-t_143, G=-859.979316 a.u.
C       -2.905700    0.025713   -0.000023
C       -0.931643   -1.495670    0.000111
C       -1.805830   -2.571038    0.000080
C       -3.209853   -2.348953    0.000017
C       -3.779379   -1.093983   -0.000039
C       -2.989830    1.404529   -0.000105
C       -0.755759    0.900284    0.000121
H       -1.395216   -3.573317    0.000085
H       -3.861730   -3.219002   -0.000005
H       -4.853206   -0.948358   -0.000113
H       -3.845872    2.060742   -0.000212
N       -1.686267    1.890086   -0.000033
N       -1.527442   -0.229311    0.000101
C       -1.384684    3.314319   -0.000230
H       -1.806069    3.790556   -0.891402
H       -1.807160    3.791013    0.890177
H       -0.304436    3.450441    0.000389
O        0.357395   -1.490395    0.000119
Ni       1.209212    0.253340    0.000143
C        3.030862   -1.530515   -1.276038
C        2.935291   -0.699807   -0.000176
H        2.983636   -0.905383   -2.177726
H        3.987117   -2.079006   -1.313279
H        2.221365   -2.264096   -1.329963
H        3.733839    0.054633   -0.000163
C        3.031269   -1.530997    1.275336
H        2.221745   -2.264544    1.329285
H        3.987503   -2.079563    1.312028
H        2.984410   -0.906189    2.177267
C        2.118409    1.975893   -0.690801
C        2.118537    1.975734    0.691280
H        1.351418    2.492492   -1.259142
H        2.999700    1.679441   -1.250783
H        1.351682    2.492132    1.259989
H        2.999997    1.679159    1.250928

43
Ni-J-t_144, G=-1205.660820 a.u.
C       -3.106689    0.377307    0.161893
C       -1.375882   -1.349283    0.078465
C       -2.336191   -2.298424    0.261415
C       -3.716339   -1.934121    0.421782
C       -4.099086   -0.624756    0.360140
C       -3.083927    1.744290    0.042321
C       -0.899797    1.054215   -0.084343
H       -2.060522   -3.347228    0.271646
H       -4.453422   -2.714626    0.576527
H       -5.137223   -0.327111    0.459465
H       -3.887814    2.463191    0.056698
N       -1.762512    2.116698   -0.106682
N       -1.758364   -0.011625    0.063787
C       -1.409841    3.516387   -0.360068
H       -1.195580    3.666437   -1.421624
H       -2.257094    4.143639   -0.080300
H       -0.549675    3.813943    0.235474
C        0.880828   -3.023853    0.706764
H        0.266328   -3.877054    0.402159
H        1.928937   -3.274987    0.529954
H        0.738456   -2.841443    1.774998
C        0.452474   -2.085610   -2.019564
H        1.488043   -2.243441   -2.331522
H       -0.108929   -3.016752   -2.143324
H        0.012430   -1.312403   -2.655529
P        0.416563   -1.524389   -0.258243
Ni       1.148675    0.598444    0.004206
C        3.631277   -0.961214   -0.787873
C        3.044658   -0.012524    0.257211
H        3.457458   -0.607267   -1.811390
H        4.721410   -1.037452   -0.657370
H        3.244113   -1.984283   -0.715852
H        3.597405    0.926498    0.156497
C        3.219833   -0.501663    1.696136
H        2.748597   -1.472384    1.877795
H        4.289208   -0.620235    1.930418
H        2.810077    0.202505    2.430769
C        1.866657    2.567400   -0.634138
C        1.789892    2.571514    0.728131
H        1.054770    2.922551   -1.258521
H        2.803716    2.370180   -1.145015
H        0.913826    2.923820    1.262220
H        2.663059    2.379819    1.342332

35
Ni-J-t_145, G=-1182.949198 a.u.
C       -3.005126    0.274284   -0.025807
C       -1.306709   -1.510326    0.030479
C       -2.329489   -2.432011    0.025304
C       -3.691461   -2.018606   -0.003288
C       -4.044599   -0.692260   -0.028185
C       -2.914728    1.647010   -0.040837
C       -0.758075    0.863512    0.008798
H       -2.077144   -3.485738    0.043325
H       -4.465928   -2.780464   -0.005883
H       -5.079006   -0.368492   -0.050746
H       -3.683328    2.403295   -0.063967
N       -1.566958    1.964110   -0.015192
N       -1.669297   -0.166125    0.004752
C       -1.122633    3.351622   -0.080490
H       -0.962630    3.659806   -1.118904
H       -1.891691    3.989057    0.361810
H       -0.199828    3.479992    0.481113
S        0.398795   -1.825180    0.067313
Ni       1.216984    0.271088    0.025018
C        3.270495   -1.217506   -1.423306
C        3.052733   -0.546613   -0.065733
H        3.018491   -0.548030   -2.256295
H        4.327561   -1.507819   -1.547365
H        2.664709   -2.122133   -1.538434
H        3.723875    0.320365   -0.015275
C        3.401768   -1.453814    1.114204
H        2.811341   -2.375922    1.124187
H        4.464219   -1.747090    1.073696
H        3.238038   -0.951956    2.076294
C        2.046515    2.128320   -0.522519
C        2.052268    2.003597    0.850386
H        1.263225    2.662978   -1.046623
H        2.931866    1.905877   -1.108790
H        1.265259    2.422110    1.469976
H        2.942750    1.687439    1.383419

39
Ni-J-t_146, G=-1222.601158 a.u.
C       -3.000386    0.417272   -0.180896
C       -1.372354   -1.394551   -0.096894
C       -2.369761   -2.300123   -0.288466
C       -3.729945   -1.862795   -0.431463
C       -4.042782   -0.534345   -0.367611
C       -2.906368    1.783264   -0.071390
C       -0.762966    0.982592    0.067946
H       -2.129390   -3.356961   -0.321750
H       -4.507017   -2.603838   -0.583162
H       -5.064816   -0.184124   -0.462179
H       -3.672187    2.542684   -0.093824
N       -1.568923    2.085238    0.082957
N       -1.671163   -0.039052   -0.074696
C       -1.113547    3.469893    0.227582
H       -0.803734    3.876195   -0.739322
H       -1.937638    4.070572    0.615500
H       -0.287257    3.515985    0.935895
S        0.348252   -1.775580    0.151870
C        0.369559   -2.024423    1.981357
H       -0.207219   -2.919786    2.219378
H        1.414178   -2.172469    2.260508
H       -0.037705   -1.150494    2.491430
Ni       1.234157    0.388312   -0.033369
C        2.758934   -0.718264   -2.007997
C        2.990465   -0.403398   -0.530634
H        2.300429    0.118956   -2.552649
H        3.720635   -0.920486   -2.504789
H        2.130722   -1.603784   -2.156074
H        3.709941    0.415686   -0.445596
C        3.529863   -1.574246    0.283540
H        2.930045   -2.486469    0.179957
H        4.542098   -1.832162   -0.062375
H        3.615528   -1.332713    1.350247
C        2.098218    2.327603   -0.231358
C        2.217891    1.897642    1.068627
H        1.287278    2.969871   -0.548499
H        2.922294    2.238141   -0.931460
H        1.481638    2.163818    1.822803
H        3.143438    1.467895    1.438465

34
Ni-J-t_147, G=-1227.494073 a.u.
C       -3.868337   -1.783139   -0.000885
C       -2.492836   -2.025492   -0.014228
C       -1.465703   -1.084481   -0.013467
C       -4.571827   -0.572346    0.014233
C       -1.523436    0.306019    0.000522
C       -4.069205    0.726980    0.019779
C       -2.733737    1.141138    0.013539
H       -4.483734   -2.679299   -0.003501
H       -2.187382   -3.067264   -0.026724
H       -5.654662   -0.660509    0.021800
H       -4.807234    1.526251    0.030463
C       -0.870267    2.382918    0.009876
H       -0.171000    3.209620    0.009093
C       -2.253188    2.467809    0.018506
H       -2.849570    3.369851    0.027293
N       -0.416605    1.092036    0.000157
Cl       0.177390   -1.746813   -0.037459
Ni       1.495841    0.325657   -0.002492
C        3.280019   -1.500063   -1.229750
C        3.191437   -0.640936    0.028275
H        3.136422   -0.916363   -2.147002
H        4.282916   -1.948863   -1.293948
H        2.562958   -2.328018   -1.239818
H        3.998562    0.096578    0.011808
C        3.240676   -1.406845    1.347498
H        2.504957   -2.216253    1.404274
H        4.232464   -1.870266    1.462909
H        3.095219   -0.754407    2.217064
C        2.429149    2.022327   -0.747972
C        2.440840    2.061165    0.633128
H        1.649656    2.514377   -1.323353
H        3.305695    1.714269   -1.309521
H        1.673249    2.587038    1.193949
H        3.327044    1.786101    1.196354

34
Ni-J-t_148, G=-1227.527070 a.u.
C       -2.294666   -2.373507   -0.000001
C       -1.352203   -1.373839    0.000000
C       -1.685338    0.000444    0.000001
C       -3.079259    0.328622   -0.000001
C       -4.050155   -0.707006   -0.000002
C       -3.666675   -2.028375   -0.000002
H       -1.990239   -3.414767   -0.000001
C       -3.429304    1.700818   -0.000001
H       -5.101786   -0.436725   -0.000003
H       -4.409379   -2.819178   -0.000004
C       -2.436178    2.652179    0.000000
C       -1.092314    2.231765    0.000002
H       -4.478115    1.983866   -0.000002
H       -2.662032    3.712712    0.000000
H       -0.311112    2.983605    0.000003
N       -0.702142    0.960260    0.000003
Cl       0.360153   -1.798306    0.000003
Ni       1.368374    0.358868   -0.000001
C        3.334327   -1.232558   -1.290804
C        3.167785   -0.438226   -0.000001
H        3.105779   -0.636893   -2.182682
H        4.384195   -1.549955   -1.383099
H        2.723357   -2.140085   -1.323037
H        3.876944    0.392960    0.000002
C        3.334325   -1.232565    1.290798
H        2.723380   -2.140109    1.323011
H        4.384200   -1.549934    1.383112
H        3.105743   -0.636916    2.182679
C        2.152403    2.151932   -0.690595
C        2.152406    2.151928    0.690598
H        1.343207    2.595474   -1.264394
H        3.054831    1.935949   -1.253678
H        1.343208    2.595469    1.264396
H        3.054832    1.935941    1.253683

34
Ni-J-t_149, G=-867.145572 a.u.
C       -3.761202   -1.802882   -0.270939
C       -2.391502   -2.053624   -0.322797
C       -1.354242   -1.139140   -0.171005
C       -4.449159   -0.599149   -0.053689
C       -1.391433    0.232481    0.065394
C       -3.928734    0.671661    0.168896
C       -2.584850    1.065645    0.227221
H       -4.389563   -2.677216   -0.420148
H       -2.073035   -3.076580   -0.501655
H       -5.532997   -0.673079   -0.058682
H       -4.655377    1.467600    0.317912
C       -0.704044    2.270853    0.424148
H        0.013580    3.069706    0.566016
C       -2.087148    2.366693    0.456760
H       -2.672704    3.260021    0.625299
N       -0.271888    0.995676    0.186594
F       -0.108133   -1.668511   -0.265833
Ni       1.619803    0.310327    0.077154
C        3.415619   -1.921885   -0.122906
C        3.225578   -0.590740    0.575522
H        3.813565   -1.797496   -1.134794
H        4.140356   -2.536872    0.431080
H        2.484834   -2.498158   -0.183339
H        4.103631    0.055077    0.523290
C        2.549559   -0.597524    1.921576
H        1.495716   -0.149211    1.870777
H        2.358875   -1.602426    2.311126
H        3.050956    0.021371    2.669315
C        1.981028    0.661038   -1.933554
C        2.522642    1.694695   -1.200356
H        0.982804    0.741342   -2.355027
H        2.605128   -0.142772   -2.312529
H        1.957210    2.605759   -1.019255
H        3.586295    1.741915   -0.988972

34
Ni-J-t_150, G=-867.170823 a.u.
C       -2.001814   -2.442357    0.000070
C       -1.148890   -1.376167   -0.000019
C       -1.566326   -0.032935   -0.000039
C       -2.971053    0.217591    0.000020
C       -3.869627   -0.882962    0.000115
C       -3.395440   -2.176941    0.000141
H       -1.616884   -3.456358    0.000083
C       -3.377073    1.575570   -0.000027
H       -4.937786   -0.688867    0.000165
H       -4.087123   -3.012650    0.000215
C       -2.423090    2.569596   -0.000125
C       -1.057998    2.215535   -0.000168
H       -4.435891    1.818464    0.000014
H       -2.699266    3.618216   -0.000164
H       -0.302459    2.995541   -0.000221
N       -0.621991    0.960591   -0.000126
F        0.217793   -1.571776   -0.000095
Ni       1.376309    0.297380   -0.000031
C        2.977589   -1.500827   -1.291948
C        3.028286   -0.695384   -0.000050
H        2.997521   -0.862024   -2.182365
H        3.864366   -2.151091   -1.348195
H        2.103074   -2.156808   -1.351241
H        3.891184   -0.024139   -0.000005
C        2.977725   -1.501127    1.291668
H        2.103380   -2.157340    1.350779
H        3.864680   -2.151153    1.347819
H        2.997446   -0.862508    2.182224
C        2.303251    1.993991   -0.692196
C        2.303133    1.993742    0.692892
H        1.532938    2.509776   -1.260409
H        3.188711    1.711666   -1.253618
H        1.532711    2.509321    1.261148
H        3.188498    1.711213    1.254362

36
Ni-J-t_151, G=-823.215756 a.u.
C        3.084843    1.393275    0.002465
C        1.677016    0.979157    0.010739
C        4.066121    0.452038   -0.022213
C        1.450103   -0.457080   -0.011530
C        2.510105   -1.433119   -0.036973
C        3.798412   -0.982842   -0.042646
C        1.823113   -2.711650   -0.039432
H        2.272248   -3.694819   -0.054456
C        0.493387   -2.420282   -0.014325
H        5.104884    0.767637   -0.025993
H        4.643415   -1.665990   -0.060479
H       -0.338559   -3.106122   -0.003940
N        0.259423   -1.017544    0.002397
H        3.345218    2.444231    0.022407
C        0.660604    3.153273    0.117207
H       -0.144178    3.577744   -0.488832
H        0.489618    3.466445    1.155796
H        1.609899    3.575568   -0.221289
N        0.598449    1.701918    0.049838
Ni      -1.191110    0.349328    0.014182
C       -2.600318   -1.679002    1.381106
C       -2.675203   -0.927670    0.056862
H       -2.615288   -0.996884    2.239319
H       -3.482971   -2.330223    1.477774
H       -1.718487   -2.317070    1.478787
H       -3.574497   -0.305134    0.066992
C       -2.696839   -1.774964   -1.209005
H       -1.810255   -2.399681   -1.340146
H       -3.566115   -2.449864   -1.179564
H       -2.801917   -1.159104   -2.109250
C       -2.482965    1.955038    0.505509
C       -2.436504    1.811097   -0.858542
H       -1.835490    2.655382    1.024339
H       -3.302532    1.550196    1.091049
H       -1.743192    2.384269   -1.468877
H       -3.217076    1.288005   -1.401716

38
Ni-J-t_152, G=-862.140431 a.u.
C        3.523582   -1.961385   -0.000096
C        2.148077   -2.060730   -0.000112
C        1.144232   -1.029571   -0.000003
C        4.403403   -0.848488    0.000016
C        1.511150    0.357499    0.000015
C        4.069157    0.486831    0.000082
C        2.771846    1.039565    0.000060
H        4.033160   -2.924517   -0.000188
H        5.463587   -1.089899    0.000031
H        4.890937    1.201734    0.000143
C        1.060493    2.500184    0.000028
H        0.441380    3.389569    0.000010
C        2.439072    2.427194    0.000071
H        3.138304    3.253492    0.000101
N        0.497578    1.248366   -0.000004
N       -0.173386   -1.277177    0.000043
C       -0.569311   -2.679110    0.000015
H       -0.199311   -3.211523   -0.889074
H       -0.198886   -3.211676    0.888833
H       -1.649280   -2.762941    0.000272
H        1.777453   -3.078196   -0.000232
Ni      -1.301836    0.376691   -0.000023
C       -3.361080   -1.251095    1.298552
C       -3.082365   -0.486513    0.000049
H       -3.313324   -0.577774    2.163858
H       -4.374905   -1.685066    1.283053
H       -2.667268   -2.071604    1.498633
H       -3.787890    0.353497   -0.000003
C       -3.361188   -1.251314   -1.298301
H       -2.667528   -2.071989   -1.498209
H       -4.375089   -1.685106   -1.282711
H       -3.313318   -0.578179   -2.163746
C       -2.188503    2.158996    0.688150
C       -2.188460    2.158895   -0.688480
H       -1.399199    2.645758    1.251360
H       -3.069164    1.873799    1.254268
H       -1.399125    2.645571   -1.251724
H       -3.069096    1.873613   -1.254595

38
Ni-J-t_153, G=-862.158931 a.u.
C       -1.864390    2.425517   -0.000008
C       -1.002976    1.308299    0.000041
C       -1.646273    0.019432    0.000031
C       -3.069858   -0.118419   -0.000031
C       -3.881543    1.041884   -0.000086
C       -3.263666    2.277441   -0.000074
H       -1.456147    3.427726   -0.000007
C       -3.584289   -1.436749   -0.000030
H       -4.962976    0.944693   -0.000136
H       -3.873668    3.178135   -0.000116
C       -2.724620   -2.514578    0.000031
C       -1.338357   -2.277633    0.000093
H       -4.661604   -1.585005   -0.000078
H       -3.093427   -3.535409    0.000034
H       -0.648611   -3.115708    0.000142
N       -0.813455   -1.055804    0.000096
N        0.358365    1.333704    0.000111
C        0.908912    2.676937    0.000276
H        0.590560    3.249993    0.887137
H        1.992686    2.656937    0.000396
H        0.590757    3.250145   -0.886559
Ni       1.187035   -0.418298    0.000063
C        3.443490    0.909307    1.301481
C        3.070389    0.195433   -0.000162
H        3.312491    0.240142    2.161065
H        4.505101    1.207410    1.282561
H        2.860230    1.808928    1.507287
H        3.649167   -0.735170   -0.000378
C        3.443039    0.909601   -1.301764
H        2.859885    1.809408   -1.507037
H        4.504724    1.207468   -1.283227
H        3.311516    0.240709   -2.161480
C        1.835851   -2.282038    0.690307
C        1.835605   -2.281999   -0.690501
H        1.004211   -2.683963    1.260087
H        2.746285   -2.115101    1.255875
H        1.003758   -2.683896   -1.259998
H        2.745832   -2.115026   -1.256391

42
Ni-J-t_154, G=-901.793813 a.u.
C        3.679234   -1.803516   -0.242551
C        2.298956   -1.943252   -0.071537
C        1.312383   -0.956491    0.040418
C        4.480925   -0.658174   -0.316695
C        1.537355    0.419128    0.014383
C        4.089728    0.674572   -0.229294
C        2.793922    1.174491   -0.075965
H        4.218793   -2.744990   -0.314264
H        1.962063   -2.971693   -0.015278
H        5.545002   -0.836361   -0.445170
H        4.881698    1.418079   -0.290563
N        0.494161    1.278094    0.118239
C        1.024568    2.536425    0.120185
H        0.385270    3.406479    0.205402
N       -0.093186   -1.338337    0.272648
C       -0.466596   -2.540705   -0.520023
H       -0.224062   -2.374730   -1.571295
H        0.043819   -3.442951   -0.165019
H       -1.534411   -2.706610   -0.421486
C       -0.247575   -1.629974    1.737781
H        0.035057   -0.747380    2.314619
H       -1.287844   -1.879116    1.943337
H        0.389971   -2.472987    2.033351
C        2.406736    2.529083    0.005372
H        3.060385    3.390131   -0.024146
Ni      -1.347336    0.448116    0.004927
C       -3.590240   -1.409512    0.731032
C       -3.125369   -0.373213   -0.291657
H       -3.534069   -1.026612    1.757452
H       -4.646863   -1.653863    0.544549
H       -3.052661   -2.362014    0.696366
H       -3.819561    0.465898   -0.194899
C       -3.177805   -0.834112   -1.750680
H       -2.521240   -1.679190   -1.974781
H       -4.199745   -1.157841   -2.002007
H       -2.923076   -0.025190   -2.446234
C       -2.266249    2.151355    0.841975
C       -2.205056    2.317758   -0.522786
H       -1.495451    2.549884    1.495651
H       -3.177432    1.821038    1.330636
H       -1.391155    2.857048   -0.995964
H       -3.065396    2.124236   -1.154190

42
Ni-J-t_155, G=-901.829741 a.u.
C       -1.962900   -2.338304    0.223763
C       -1.133014   -1.264945   -0.035166
C       -1.676654    0.046082   -0.024944
C       -3.077163    0.236447    0.179217
C       -3.898385   -0.890113    0.441649
C       -3.343144   -2.146589    0.479080
H       -1.581189   -3.351578    0.228668
C       -3.575962    1.560070    0.110088
H       -4.960517   -0.743428    0.613308
H       -3.962249   -3.013384    0.686649
C       -2.709319    2.598768   -0.144750
C       -1.336119    2.318870   -0.286165
H       -4.637659    1.739474    0.254748
H       -3.055069    3.623861   -0.219609
H       -0.644060    3.138155   -0.451630
N       -0.819193    1.096871   -0.213886
N        0.282454   -1.391335   -0.399721
C        0.853692   -2.649651    0.145390
H        0.402824   -3.525820   -0.334457
H        1.920447   -2.675989   -0.051165
H        0.680137   -2.695631    1.221156
C        0.382335   -1.434656   -1.900237
H        1.432524   -1.504111   -2.186699
H       -0.158871   -2.306201   -2.288979
H       -0.050395   -0.527788   -2.325452
Ni       1.198416    0.499650    0.015845
C        3.731172   -0.826903   -0.757231
C        3.058618   -0.080422    0.392822
H        3.683690   -0.260145   -1.695014
H        4.798175   -0.962926   -0.524274
H        3.334689   -1.827148   -0.951257
H        3.601122    0.862305    0.495226
C        3.108271   -0.767030    1.757078
H        2.636024   -1.750679    1.781817
H        4.158638   -0.915391    2.051825
H        2.645644   -0.153085    2.539487
C        1.948576    2.373609   -0.582757
C        1.712972    2.415243    0.772067
H        1.214642    2.724381   -1.303114
H        2.945356    2.210193   -0.979195
H        0.784667    2.801456    1.180166
H        2.515097    2.281667    1.489956

32
Ni-J-t_156, G=-803.808447 a.u.
C       -2.978313   -1.744851    0.000136
C       -1.602971   -1.216736    0.000086
C       -4.021306   -0.874267    0.000085
C       -1.489008    0.232383   -0.000020
C       -2.602599    1.131518   -0.000072
C       -3.854903    0.587833   -0.000019
C       -1.989295    2.454737   -0.000164
H       -2.495584    3.410336   -0.000225
C       -0.640635    2.244858   -0.000156
H       -5.037999   -1.255389    0.000123
H       -4.750071    1.204179   -0.000047
H        0.152065    2.976843   -0.000208
N       -0.328798    0.860874   -0.000066
H       -3.119265   -2.820402    0.000215
O       -0.562181   -1.895069    0.000126
Ni       1.170321   -0.452581   -0.000004
C        2.614609    1.595960    1.294409
C        2.658093    0.797109    0.000135
H        2.641608    0.949788    2.178942
H        3.502122    2.245422    1.346669
H        1.738259    2.244788    1.377624
H        3.545104    0.157456    0.000110
C        2.614744    1.596224   -1.293979
H        1.738374    2.245026   -1.377187
H        3.502230    2.245743   -1.345992
H        2.641887    0.950225   -2.178633
C        2.346497   -2.077250    0.685140
C        2.346310   -2.077133   -0.685691
H        1.596387   -2.635292    1.240892
H        3.185953   -1.689727    1.255190
H        1.596038   -2.635087   -1.241314
H        3.185597   -1.689521   -1.255930

34
Ni-J-t_157, G=-842.764691 a.u.
C       -3.323813   -2.102981   -0.000321
C       -1.945075   -2.141644   -0.000284
C       -1.019487   -1.053141   -0.000098
C       -4.236345   -1.015119   -0.000191
C       -1.418101    0.312909    0.000094
C       -3.966673    0.338403    0.000008
C       -2.700037    0.958979    0.000134
H       -3.801312   -3.081844   -0.000476
H       -1.469757   -3.119307   -0.000412
H       -5.287055   -1.295495   -0.000262
H       -4.826223    1.007249    0.000075
C       -1.019481    2.457714    0.000397
H       -0.424169    3.364182    0.000550
C       -2.402980    2.350194    0.000331
H       -3.119507    3.161606    0.000423
O        0.248992   -1.299311   -0.000087
N       -0.418975    1.230905    0.000258
Ni       1.372851    0.281833    0.000072
C        2.922185   -1.716097   -1.275618
C        2.941398   -0.879171    0.000273
H        2.961354   -1.091588   -2.177641
H        3.794056   -2.390186   -1.310758
H        2.020517   -2.333489   -1.329529
H        3.832345   -0.236960    0.000512
C        2.921384   -1.715868    1.276313
H        2.019705   -2.333289    1.329732
H        3.793260   -2.389915    1.312158
H        2.959938   -1.091183    2.178242
C        2.455602    1.909998   -0.690282
C        2.456403    1.910146    0.688815
H        1.728746    2.490315   -1.251011
H        3.298987    1.524801   -1.255097
H        1.730071    2.490840    1.249838
H        3.300226    1.525148    1.253112

34
Ni-J-t_158, G=-842.785345 a.u.
C       -1.676538   -2.494790   -0.000024
C       -0.871292   -1.351628   -0.000014
C       -1.538474   -0.080703   -0.000008
C       -2.962160    0.024574    0.000004
C       -3.732596   -1.163899   -0.000009
C       -3.081876   -2.385927   -0.000024
H       -1.196423   -3.468443   -0.000028
C       -3.497862    1.336677    0.000037
H       -4.816917   -1.102985   -0.000003
H       -3.671080   -3.299998   -0.000031
C       -2.653783    2.427843    0.000062
C       -1.258734    2.218713    0.000045
H       -4.576972    1.471859    0.000048
H       -3.041960    3.441456    0.000095
H       -0.577202    3.066033    0.000068
N       -0.715660    1.009011    0.000003
O        0.440238   -1.376996    0.000004
Ni       1.265848    0.322808   -0.000019
C        3.102896   -1.418658   -1.276154
C        2.995796   -0.591737    0.000018
H        3.046621   -0.793871   -2.176968
H        4.068371   -1.950132   -1.309741
H        2.303776   -2.163150   -1.327128
H        3.770601    0.186239   -0.000008
C        3.102870   -1.418529    1.276277
H        2.303778   -2.163049    1.327284
H        4.068364   -1.949961    1.309956
H        3.046528   -0.793666    2.177034
C        2.096875    2.085958   -0.690535
C        2.097102    2.085904    0.690365
H        1.305655    2.571488   -1.255276
H        2.985580    1.824137   -1.256015
H        1.305999    2.571456    1.255254
H        2.985910    1.824057    1.255669

38
Ni-J-t_159, G=-882.392378 a.u.
C       -3.878887   -1.574164   -0.001417
C       -2.518976   -1.882558   -0.001070
C       -1.410588   -1.022235   -0.000132
C       -4.542644   -0.340876   -0.000952
C       -1.450146    0.384887    0.000441
C       -3.976760    0.926380   -0.000120
C       -2.617643    1.262735    0.000449
H       -4.530058   -2.445127   -0.002191
H       -5.627896   -0.386637   -0.001335
H       -4.667523    1.766978    0.000086
O       -0.136807   -1.517908    0.000185
N       -0.314789    1.131331    0.001129
C       -0.714583    2.442186    0.001551
H        0.016287    3.240696    0.002063
C       -2.088705    2.575080    0.001204
H       -2.655609    3.495896    0.001453
C        0.063574   -2.947904    0.001368
H       -0.366308   -3.395479   -0.898914
H        1.139814   -3.096347    0.002849
H       -0.368606   -3.394273    0.901145
H       -2.305406   -2.943614   -0.001680
Ni       1.547521    0.375789    0.000275
C        3.015728   -1.430719   -1.309373
C        3.153626   -0.658806    0.000129
H        3.401930   -0.851546   -2.153561
H        3.582634   -2.373464   -1.268832
H        1.978969   -1.703321   -1.552153
H        4.077182   -0.075673    0.000032
C        3.014352   -1.428757    1.310675
H        1.976733   -1.697358    1.554672
H        3.577673   -2.373668    1.270872
H        3.403184   -0.849915    2.153863
C        2.548376    2.029831   -0.696171
C        2.549997    2.031275    0.691013
H        1.799682    2.576039   -1.263274
H        3.424410    1.714613   -1.254907
H        1.802641    2.578621    1.258776
H        3.427331    1.717295    1.248394

38
Ni-J-t_160, G=-882.375517 a.u.
C       -3.831800   -1.243297    0.000075
C       -2.413841   -1.413439   -0.000059
C       -1.420292   -0.443433   -0.000071
C       -4.502226   -0.055850    0.000195
C       -1.395196    0.994805   -0.000040
C       -3.947805    1.263836    0.000201
C       -2.654909    1.715486    0.000093
H       -4.417491   -2.158627    0.000076
H       -5.587447   -0.103987    0.000291
H       -4.695063    2.054382    0.000304
O       -0.185847   -1.059452   -0.000221
N       -0.208830    1.574317   -0.000169
H       -2.557662    2.793784    0.000122
C       -0.175663    3.038046   -0.000243
H        0.854353    3.390032   -0.000400
H       -0.662393    3.457915   -0.890040
H       -0.662151    3.458012    0.889643
C       -0.407348   -2.427933   -0.000330
C       -1.730199   -2.684022   -0.000229
H       -2.194144   -3.660476   -0.000281
H        0.469437   -3.050865   -0.000491
Ni       1.466594    0.353253   -0.000012
C        2.763250   -1.771462   -1.303789
C        2.884460   -0.985018    0.000239
H        2.977540   -1.140538   -2.173791
H        3.500531   -2.589095   -1.313459
H        1.782983   -2.228172   -1.469610
H        3.855754   -0.483517    0.000403
C        2.762748   -1.771395    1.304260
H        1.782424   -2.228116    1.469715
H        3.500048   -2.589007    1.314273
H        2.976678   -1.140414    2.174312
C        2.814773    1.756583   -0.691832
C        2.814630    1.756726    0.691883
H        2.202818    2.449406   -1.262005
H        3.595968    1.252932   -1.252133
H        2.202564    2.449674    1.261783
H        3.595707    1.253188    1.252450

38
Ni-J-t_161, G=-882.422767 a.u.
C       -2.084898   -2.346872    0.000133
C       -1.178338   -1.306711   -0.000042
C       -1.632702    0.039023   -0.000061
C       -3.038265    0.295160    0.000049
C       -3.951017   -0.790798    0.000224
C       -3.476104   -2.079231    0.000275
H       -1.761610   -3.379103    0.000163
C       -3.454909    1.648057   -0.000030
H       -5.017179   -0.587050    0.000315
H       -4.164853   -2.917769    0.000414
C       -2.511701    2.650259   -0.000206
C       -1.149072    2.299898   -0.000272
H       -4.516536    1.878460    0.000045
H       -2.792857    3.697555   -0.000282
H       -0.403676    3.087609   -0.000384
N       -0.704749    1.046228   -0.000194
C        0.649321   -2.844408   -0.000572
H        0.286653   -3.349438   -0.899801
H        1.731870   -2.827412   -0.000911
H        0.287217   -3.349713    0.898729
O        0.200533   -1.468155   -0.000239
Ni       1.292545    0.434010   -0.000003
C        3.258338   -1.058293   -1.316860
C        3.094426   -0.299102    0.000223
H        3.370737   -0.363058   -2.155666
H        4.171776   -1.671845   -1.283425
H        2.434053   -1.731327   -1.569160
H        3.820451    0.517482    0.000521
C        3.257861   -1.058778    1.317077
H        2.433748   -1.732311    1.568576
H        4.171613   -1.671881    1.283918
H        3.369448   -0.363852    2.156250
C        2.051961    2.228926   -0.691793
C        2.051694    2.228830    0.692340
H        1.238698    2.664623   -1.265010
H        2.960439    2.034185   -1.252520
H        1.238207    2.664449    1.265299
H        2.959954    2.034002    1.253391

36
Ni-J-t_162, G=-1109.818781 a.u.
C        3.333465    0.724972    0.336097
C        1.921295    0.637709    0.038522
C        4.111639   -0.401333    0.364348
C        1.368079   -0.685437   -0.105339
C        2.213964   -1.853102   -0.121340
C        3.558890   -1.707170    0.122069
C        1.323972   -2.960531   -0.364555
H        1.586696   -4.005675   -0.450055
C        0.074080   -2.419908   -0.451901
H        5.176256   -0.316537    0.557382
H        4.219935   -2.569651    0.143155
H       -0.852902   -2.940296   -0.625668
N        0.078988   -1.023490   -0.266418
H        3.784496    1.699096    0.491354
C        1.664859    3.507225    0.063119
H        2.432187    3.754451   -0.680681
H        0.913937    4.302068    0.038173
H        2.126133    3.480416    1.055117
P        0.849614    1.905184   -0.378148
Ni      -1.330897    0.354751   -0.095309
C       -2.486792   -1.722017    1.572780
C       -2.825609   -0.849697    0.376971
H       -2.166148   -1.123414    2.432458
H       -3.395618   -2.262335    1.881577
H       -1.716029   -2.468321    1.372832
H       -3.604498   -0.141371    0.668386
C       -3.254316   -1.545140   -0.906510
H       -2.492292   -2.191867   -1.346115
H       -4.125056   -2.183317   -0.685776
H       -3.569787   -0.832787   -1.676197
C       -2.355164    2.031482    0.757134
C       -2.661610    1.934465   -0.575864
H       -1.551443    2.674242    1.107174
H       -3.024936    1.663691    1.527962
H       -2.103813    2.485819   -1.328538
H       -3.589648    1.480304   -0.909908

42
Ni-J-t_163, G=-1188.438458 a.u.
C       -3.876441   -1.663651   -0.179922
C       -2.495040   -1.849977   -0.077422
C       -1.472858   -0.894824   -0.009622
C       -4.625727   -0.480698   -0.223841
C       -1.626821    0.491936   -0.022499
C       -4.176386    0.836319   -0.170179
C       -2.859453    1.296633   -0.075502
H       -4.459484   -2.580699   -0.225997
H       -2.183633   -2.890987   -0.046620
H       -5.701914   -0.610021   -0.301928
H       -4.943424    1.607318   -0.206472
N       -0.544550    1.324207    0.049684
C       -1.041370    2.594786    0.060619
H       -0.378123    3.447523    0.126556
C        0.324930   -2.230190    1.816389
H        0.069791   -1.504489    2.593809
H       -0.390288   -3.058238    1.849559
H        1.326858   -2.616701    2.018489
C        0.510474   -2.775969   -1.041030
H        0.355415   -2.405817   -2.058288
H        1.525259   -3.175476   -0.969122
H       -0.193084   -3.590492   -0.843465
C       -2.427296    2.634956   -0.015262
H       -3.050078    3.519092   -0.028534
P        0.305650   -1.397227    0.167220
Ni       1.379024    0.589476    0.026070
C        3.309421   -0.506997   -1.701446
C        3.175086   -0.206479   -0.207377
H        3.019412    0.343346   -2.330923
H        4.356747   -0.741450   -1.947548
H        2.710740   -1.368400   -2.015305
H        3.836076    0.630876    0.038194
C        3.592719   -1.369540    0.688538
H        3.074443   -2.305963    0.450795
H        4.666583   -1.572737    0.561213
H        3.433334   -1.152312    1.751273
C        2.245746    2.578193   -0.368061
C        2.195706    2.376488    0.980719
H        1.455713    3.093546   -0.904939
H        3.152219    2.390795   -0.933860
H        1.355005    2.716198    1.579151
H        3.060718    2.022777    1.533306

42
Ni-J-t_164, G=-1188.473871 a.u.
C       -2.242639   -2.258452   -0.169448
C       -1.335443   -1.222006   -0.029596
C       -1.798546    0.122561   -0.028579
C       -3.201766    0.376702   -0.145393
C       -4.096051   -0.714760   -0.297160
C       -3.626123   -2.008038   -0.314365
H       -1.900437   -3.289295   -0.166006
C       -3.647012    1.719979   -0.095575
H       -5.158442   -0.510166   -0.394799
H       -4.312467   -2.840796   -0.429663
C       -2.725855    2.725939    0.071930
C       -1.360622    2.388614    0.161158
H       -4.708114    1.936820   -0.182360
H       -3.020545    3.768010    0.128815
H       -0.639407    3.187245    0.286099
N       -0.884339    1.149159    0.100079
C        0.900693   -2.857740   -0.887573
H        0.705237   -2.588818   -1.929118
H        1.959273   -3.106126   -0.782470
H        0.314305   -3.745973   -0.632400
P        0.461589   -1.449587    0.218511
C        0.589655   -2.155265    1.921222
H        0.005368   -3.077617    2.001676
H        1.634324   -2.370764    2.159142
H        0.209671   -1.429263    2.645547
Ni       1.227063    0.661755    0.017789
C        3.234439   -0.249235   -1.751852
C        3.108015    0.102643   -0.269938
H        2.803150    0.519595   -2.404625
H        4.297373   -0.337732   -2.025074
H        2.761270   -1.202417   -2.005425
H        3.648916    1.036300   -0.090762
C        3.708931   -0.935466    0.672420
H        3.321588   -1.947136    0.511260
H        4.796194   -0.992205    0.513070
H        3.554637   -0.675484    1.726112
C        1.823353    2.733381   -0.455468
C        1.861134    2.552517    0.896926
H        0.958003    3.146520   -0.963923
H        2.717347    2.640078   -1.062778
H        1.021693    2.807846    1.537971
H        2.786856    2.313697    1.411147

32
Ni-J-t_165, G=-1126.774976 a.u.
C       -3.244647   -1.445294    0.000220
C       -1.829272   -1.087173    0.000091
C       -4.202120   -0.476064    0.000164
C       -1.526245    0.313841   -0.000026
C       -2.548062    1.321508   -0.000122
C       -3.862614    0.938057   -0.000034
C       -1.829201    2.578842   -0.000370
H       -2.249977    3.575137   -0.000518
C       -0.500659    2.249002   -0.000402
H       -5.251869   -0.751425    0.000257
H       -4.666958    1.669022   -0.000112
H        0.342106    2.919337   -0.000585
N       -0.303512    0.859237   -0.000190
H       -3.505903   -2.497980    0.000353
S       -0.596631   -2.202148   -0.000007
Ni       1.249941   -0.385911    0.000015
C        2.616545    1.761278    1.303525
C        2.671089    0.975540    0.000372
H        2.719535    1.105931    2.175694
H        3.462569    2.465626    1.332490
H        1.706680    2.350071    1.438687
H        3.587332    0.379967    0.000648
C        2.617388    1.761409   -1.302730
H        1.707403    2.349845   -1.438640
H        3.463163    2.466089   -1.330904
H        2.721370    1.106177   -2.174865
C        2.638281   -1.884424    0.684015
C        2.638349   -1.883973   -0.684706
H        1.990691   -2.549042    1.250827
H        3.411139   -1.375742    1.252340
H        1.990786   -2.548189   -1.252025
H        3.411270   -1.374917   -1.252610

34
Ni-J-t_166, G=-1165.734006 a.u.
C       -3.730379   -1.904459    0.000023
C       -2.357203   -2.079067   -0.000120
C       -1.319007   -1.111868   -0.000138
C       -4.514879   -0.729260    0.000183
C       -1.532728    0.285678   -0.000009
C       -4.085982    0.584082    0.000233
C       -2.761051    1.056801    0.000142
H       -4.303046   -2.830497    0.000009
H       -2.012049   -3.109960   -0.000234
H       -5.591155   -0.884868    0.000275
H       -4.860236    1.349871    0.000359
C       -0.960780    2.395064    0.000081
H       -0.294844    3.249689    0.000068
C       -2.346089    2.412313    0.000194
H       -2.988716    3.283114    0.000302
N       -0.461909    1.123366   -0.000037
S        0.324657   -1.666285   -0.000363
Ni       1.400258    0.321646   -0.000160
C        3.347984   -1.438312   -1.275717
C        3.141961   -0.620898    0.000175
H        3.191534   -0.834682   -2.178745
H        4.377622   -1.830515   -1.319463
H        2.669291   -2.295757   -1.334267
H        3.883420    0.188739   -0.000240
C        3.347537   -1.436697    1.277183
H        2.668675   -2.293948    1.336617
H        4.377110   -1.828983    1.321746
H        3.190908   -0.831887    2.179397
C        2.309988    2.100153   -0.688007
C        2.310248    2.100351    0.686933
H        1.530560    2.599987   -1.254669
H        3.181694    1.788280   -1.254160
H        1.531012    2.600393    1.253672
H        3.182114    1.788636    1.252923

34
Ni-J-t_167, G=-1165.757936 a.u.
C       -2.164971   -2.419730    0.000069
C       -1.217941   -1.399919   -0.000082
C       -1.683061   -0.050358   -0.000035
C       -3.089010    0.227463    0.000152
C       -4.014333   -0.846194    0.000301
C       -3.547504   -2.143893    0.000260
H       -1.823817   -3.450661    0.000032
C       -3.491739    1.583868    0.000186
H       -5.078746   -0.628993    0.000449
H       -4.250213   -2.973008    0.000375
C       -2.539929    2.577118    0.000039
C       -1.179426    2.211685   -0.000137
H       -4.552283    1.823920    0.000328
H       -2.810537    3.627984    0.000059
H       -0.425390    2.991302   -0.000249
N       -0.747987    0.956304   -0.000168
S        0.503242   -1.728013   -0.000399
Ni       1.292302    0.351095   -0.000315
C        3.438755   -1.180598   -1.276979
C        3.136821   -0.398237    0.000065
H        3.208949   -0.597729   -2.177549
H        4.509881   -1.439273   -1.318038
H        2.870105   -2.113455   -1.336570
H        3.768969    0.498054   -0.000690
C        3.438308   -1.178273    1.278640
H        2.869432   -2.110892    1.339771
H        4.509382   -1.437042    1.320516
H        3.208328   -0.593713    2.178078
C        2.019181    2.200091   -0.689298
C        2.019159    2.200109    0.688674
H        1.207780    2.639172   -1.262030
H        2.917007    1.974884   -1.255183
H        1.207811    2.639173    1.261493
H        2.917051    1.974898    1.254452

38
Ni-J-t_168, G=-1205.378257 a.u.
C       -3.792635   -1.741870   -0.425895
C       -2.415682   -1.944742   -0.291782
C       -1.410697   -0.993762   -0.092879
C       -4.536686   -0.556403   -0.386495
C       -1.543816    0.392257   -0.007759
C       -4.087958    0.751113   -0.205082
C       -2.775254    1.199563   -0.035922
H       -4.372923   -2.648231   -0.581442
H       -2.083917   -2.977746   -0.356746
H       -5.609883   -0.673151   -0.510771
H       -4.853973    1.523855   -0.198507
C       -0.959249    2.477354    0.254428
H       -0.290758    3.315844    0.405250
C       -2.341503    2.528819    0.145453
H       -2.963730    3.412377    0.188290
N       -0.466564    1.206630    0.157500
S        0.287266   -1.605184    0.071635
C        0.270519   -2.041183    1.863828
H        1.281149   -2.365818    2.115758
H       -0.009523   -1.174059    2.463577
H       -0.428648   -2.864852    2.020695
Ni       1.427978    0.428121   -0.010744
C        2.976844   -0.793945   -1.945274
C        3.124825   -0.464259   -0.460262
H        2.673952    0.074720   -2.543622
H        3.942993   -1.133159   -2.349980
H        2.255707   -1.598975   -2.126353
H        3.895333    0.302092   -0.333764
C        3.509243   -1.660802    0.403280
H        2.853215   -2.526515    0.250281
H        4.524255   -1.994945    0.141195
H        3.524874   -1.416745    1.472536
C        2.337436    2.327203   -0.352388
C        2.418968    2.011274    0.981289
H        1.532531    2.938640   -0.747563
H        3.174690    2.165301   -1.023269
H        1.669967    2.354304    1.690553
H        3.324893    1.592479    1.408818

38
Ni-J-t_169, G=-1205.414381 a.u.
C       -2.171418   -2.310171   -0.382818
C       -1.269718   -1.302082   -0.104960
C       -1.691918    0.052293   -0.028553
C       -3.083007    0.342753   -0.184338
C       -3.988613   -0.715139   -0.464947
C       -3.541635   -2.012324   -0.572900
H       -1.828555   -3.338291   -0.451131
C       -3.497305    1.689850   -0.042507
H       -5.041507   -0.481058   -0.593241
H       -4.235848   -2.816290   -0.794585
C       -2.561272    2.657619    0.240959
C       -1.206776    2.283611    0.343354
H       -4.548565    1.941240   -0.152351
H       -2.838355    3.697717    0.372678
H       -0.464179    3.048063    0.546528
N       -0.761881    1.039402    0.198598
S        0.456482   -1.672993    0.195398
C        0.434812   -1.909523    2.024448
H       -0.156412   -2.798744    2.251888
H        1.468679   -2.066015    2.337446
H        0.017166   -1.032410    2.520880
Ni       1.298414    0.468767   -0.018653
C        2.933107   -0.719730   -1.936664
C        3.079420   -0.241192   -0.494300
H        2.490587    0.041399   -2.591546
H        3.927014   -0.951099   -2.349947
H        2.332096   -1.631543   -2.018374
H        3.739563    0.630168   -0.467147
C        3.640623   -1.286724    0.462158
H        3.104759   -2.241720    0.415708
H        4.685149   -1.503960    0.192913
H        3.649913   -0.939312    1.502386
C        1.952334    2.432835   -0.540788
C        2.142473    2.221432    0.802230
H        1.063396    2.922298   -0.926257
H        2.764442    2.317390   -1.250958
H        1.405447    2.530144    1.539790
H        3.112427    1.937579    1.198814

32
Ni-J-t_170, G=-1189.020235 a.u.
C       -2.711811   -2.022938    0.000268
C       -1.589449   -1.217967    0.000283
C       -1.672478    0.166204   -0.000054
C       -2.947919    0.806948   -0.000400
C       -4.102300    0.001367   -0.000430
C       -3.975142   -1.385404   -0.000107
H       -5.091474    0.452436   -0.000704
H       -4.866097   -2.007098   -0.000134
C       -1.262177    2.299828   -0.000446
H       -0.671847    3.209673   -0.000489
N       -0.641865    1.065131   -0.000101
C       -2.641446    2.205453   -0.000637
H       -3.341602    3.030744   -0.000926
H       -2.631167   -3.104582    0.000541
Cl       0.085424   -1.840249    0.000828
Ni       1.209145    0.362606    0.000177
C        3.151183   -1.306269   -1.284280
C        2.978034   -0.492745   -0.000566
H        2.979874   -0.699403   -2.182445
H        4.178306   -1.699462   -1.352398
H        2.474790   -2.166308   -1.334742
H        3.729271    0.305829    0.000003
C        3.152381   -1.309000    1.281241
H        2.476616   -2.169619    1.330212
H        4.179790   -1.701685    1.347888
H        2.981181   -0.704235    2.180836
C        2.021472    2.126365   -0.690874
C        2.020753    2.125650    0.693939
H        1.210176    2.580550   -1.250460
H        2.921163    1.892956   -1.251933
H        1.209037    2.578996    1.253607
H        2.920142    1.891591    1.255217

32
Ni-J-t_171, G=-828.662047 a.u.
C       -2.547830   -2.036931   -0.392519
C       -1.424975   -1.257263   -0.220261
C       -1.511992    0.101771    0.067648
C       -2.792846    0.721156    0.183004
C       -3.949913   -0.067013    0.009933
C       -3.817893   -1.421184   -0.272509
H       -4.938601    0.376932    0.095933
H       -4.705782   -2.033005   -0.406819
C       -1.129739    2.207547    0.504614
H       -0.544132    3.098498    0.704671
N       -0.496622    1.006644    0.267766
C       -2.507627    2.094670    0.468314
H       -3.222029    2.890702    0.634021
H       -2.449246   -3.094352   -0.615165
F       -0.155603   -1.798603   -0.326730
Ni       1.330775    0.368594    0.105054
C        3.221884   -1.787021   -0.364693
C        2.932996   -0.588909    0.522512
H        3.654959   -1.483304   -1.324473
H        3.947393   -2.463655    0.113133
H        2.316486   -2.369360   -0.568106
H        3.797145    0.072363    0.631088
C        2.221862   -0.863108    1.832004
H        2.024015   -1.926275    2.002725
H        2.720340   -0.421355    2.699539
H        1.184206   -0.399341    1.855760
C        1.753810    1.005169   -1.790181
C        2.189566    1.951535   -0.880219
H        0.766170    1.079727   -2.236068
H        2.450624    0.313175   -2.253719
H        1.550445    2.784543   -0.600744
H        3.239274    2.032466   -0.612945

40
Ni-J-t_172, G=-863.321450 a.u.
C       -3.123527   -1.025724   -0.139946
C       -1.772471   -0.716796   -0.015029
C       -1.390239    0.620262    0.001386
C       -2.334502    1.682632   -0.077922
C       -3.696714    1.355405   -0.212790
C       -4.072317    0.015922   -0.250905
H       -3.463693   -2.057509   -0.147439
H       -4.450919    2.135181   -0.288345
H       -5.122170   -0.243939   -0.359136
C       -0.233339    2.467021    0.126482
H        0.632193    3.105965    0.222636
C       -0.710561   -2.136126    1.599526
H        0.123929   -2.817528    1.791064
H       -0.621540   -1.269435    2.257940
H       -1.649558   -2.659646    1.827464
N       -0.100613    1.091538    0.117155
N       -0.684994   -1.675257    0.188124
C       -0.791281   -2.830474   -0.722084
H        0.079763   -3.481834   -0.598417
H       -1.688869   -3.432255   -0.522708
H       -0.834162   -2.474662   -1.754180
C       -1.548119    2.874252    0.011262
H       -1.899156    3.898033   -0.003848
Ni       1.195454   -0.306661   -0.030680
C        2.810607    1.573619    1.405002
C        2.751537    0.901546    0.035590
H        2.840455    0.831400    2.212377
H        3.729686    2.177309    1.487289
H        1.963126    2.234073    1.598931
H        3.608996    0.222179   -0.033443
C        2.813747    1.841007   -1.164630
H        1.950966    2.504856   -1.239740
H        3.715289    2.472387   -1.101285
H        2.876824    1.283158   -2.106733
C        2.433223   -1.984673    0.167760
C        2.282458   -1.649941   -1.162187
H        1.832664   -2.769329    0.615204
H        3.309137   -1.687134    0.735496
H        1.548544   -2.150599   -1.786619
H        3.034024   -1.075704   -1.693530

34
Ni-J-t_173, G=-842.764691 a.u.
C       -3.323813   -2.102982   -0.000320
C       -1.945074   -2.141644   -0.000283
C       -1.019487   -1.053141   -0.000098
C       -4.236345   -1.015120   -0.000191
C       -1.418101    0.312909    0.000094
C       -3.966673    0.338402    0.000007
C       -2.700037    0.958978    0.000133
H       -3.801311   -3.081845   -0.000475
H       -1.469756   -3.119307   -0.000410
H       -5.287054   -1.295496   -0.000261
H       -4.826223    1.007248    0.000074
C       -1.019482    2.457713    0.000395
H       -0.424170    3.364182    0.000548
C       -2.402981    2.350194    0.000330
H       -3.119508    3.161606    0.000421
O        0.248992   -1.299311   -0.000086
N       -0.418975    1.230905    0.000257
Ni       1.372851    0.281833    0.000072
C        2.922188   -1.716094   -1.275620
C        2.941398   -0.879171    0.000272
H        2.961356   -1.091584   -2.177642
H        3.794061   -2.390181   -1.310761
H        2.020522   -2.333489   -1.329532
H        3.832344   -0.236958    0.000512
C        2.921385   -1.715869    1.276311
H        2.019707   -2.333291    1.329728
H        3.793262   -2.389915    1.312156
H        2.959937   -1.091185    2.178241
C        2.455599    1.910001   -0.690278
C        2.456401    1.910145    0.688818
H        1.728742    2.490318   -1.251006
H        3.298985    1.524807   -1.255094
H        1.730069    2.490837    1.249843
H        3.300224    1.525147    1.253115

36
Ni-J-t_174, G=-843.904438 a.u.
C       -2.522265   -1.975038   -0.000349
C       -1.426236   -1.126318    0.000673
C       -1.625098    0.249720    0.000766
C       -2.918903    0.832454   -0.000329
C       -4.035031   -0.031567   -0.001478
C       -3.822440   -1.403807   -0.001459
H       -5.048176    0.362669   -0.002390
H       -4.675049   -2.077808   -0.002348
C       -1.296919    2.400373    0.001156
H       -0.742660    3.333236    0.001873
N       -0.633221    1.191158    0.001646
O       -0.069698   -1.487668    0.001777
C       -2.672578    2.244071    0.000029
H       -3.407251    3.039031   -0.000438
C        0.179772   -2.895126    0.005391
H        1.257209   -3.036716    0.007286
H       -0.254214   -3.353115    0.901151
H       -0.251583   -3.357365   -0.889458
H       -2.416290   -3.053741   -0.000396
Ni       1.170184    0.443259    0.000158
C        3.039960   -1.239094   -1.300177
C        2.911087   -0.436947   -0.003391
H        3.092001   -0.574538   -2.171242
H        3.962433   -1.842809   -1.298729
H        2.208147   -1.928440   -1.475349
H        3.699947    0.324737   -0.007336
C        3.049380   -1.235290    1.294792
H        2.216861   -1.921129    1.480064
H        3.969777   -1.842105    1.286888
H        3.111650   -0.568035    2.163103
C        2.007885    2.181001   -0.693953
C        2.010040    2.179666    0.694379
H        1.206412    2.656658   -1.249520
H        2.904836    1.937442   -1.255240
H        1.210223    2.654290    1.253252
H        2.908785    1.935141    1.252365

36
Ni-J-t_175, G=-843.887906 a.u.
C       -2.639666   -1.263972   -0.000119
C       -1.551307   -0.406586   -0.000145
C       -1.546953    0.993226    0.000044
C       -2.857708    1.533470    0.000290
C       -3.994462    0.699478    0.000322
C       -3.929404   -0.692611    0.000121
H       -2.997827    2.608918    0.000486
H       -4.971812    1.176979    0.000522
H       -4.826288   -1.303114    0.000158
C       -0.393783    3.062602   -0.000184
H        0.610066    3.497324   -0.000806
H       -0.917054    3.462078   -0.885921
H       -0.916080    3.462344    0.886018
C       -0.716265   -2.454505   -0.000534
H        0.097951   -3.158628   -0.000750
N       -0.333097    1.615231   -0.000039
O       -0.354739   -1.106437   -0.000404
C       -2.062231   -2.593877   -0.000382
H       -2.589687   -3.538452   -0.000451
Ni       1.212858    0.365595   -0.000033
C        2.528159   -1.816227   -1.290075
C        2.626837   -1.001172    0.000449
H        2.696420   -1.187832   -2.173551
H        3.292942   -2.610234   -1.308704
H        1.557311   -2.303117   -1.424012
H        3.601980   -0.499841    0.000742
C        2.527160   -1.815819    1.291159
H        1.556364   -2.303043    1.424249
H        3.292237   -2.609518    1.310833
H        2.694281   -1.187066    2.174600
C        2.545860    1.746423   -0.695234
C        2.545623    1.746841    0.694660
H        1.948857    2.457302   -1.256349
H        3.320350    1.230829   -1.254248
H        1.948469    2.458084    1.255142
H        3.319924    1.231580    1.254243

40
Ni-J-t_176, G=-1149.952539 a.u.
C        3.341764    0.567423   -0.000763
C        1.949421    0.447332   -0.000230
C        1.381013   -0.834167    0.000025
C        2.195192   -2.008970   -0.000132
C        3.591530   -1.860644   -0.000696
C        4.151576   -0.583323   -0.001038
H        3.809067    1.549849   -0.000954
H        4.237274   -2.736033   -0.000845
H        5.232770   -0.471227   -0.001481
C        0.014950   -2.541672    0.000851
H       -0.918435   -3.080585    0.001366
C        1.080238    2.838114    1.440993
H        0.391176    3.690084    1.466881
H        0.966971    2.269469    2.368845
H        2.105377    3.219845    1.386916
N        0.033197   -1.157837    0.000581
C        1.078439    2.838809   -1.439696
H        0.388753    3.690311   -1.464743
H        2.103355    3.221245   -1.386367
H        0.964787    2.270378   -2.367636
C        1.275049   -3.100605    0.000438
H        1.505241   -4.158228    0.000555
P        0.692900    1.734126    0.000618
Ni      -1.298416    0.263261    0.000245
C       -2.960889   -1.756132    1.298383
C       -2.870998   -0.955961   -0.000193
H       -3.040418   -1.088144    2.165436
H       -3.864389   -2.388810    1.294660
H       -2.105221   -2.410114    1.475843
H       -3.723236   -0.266178   -0.000699
C       -2.960056   -1.756960   -1.298311
H       -2.104297   -2.411081   -1.474798
H       -3.863586   -2.389596   -1.294771
H       -3.038996   -1.089523   -2.165842
C       -2.538815    1.821649    0.687748
C       -2.537790    1.821001   -0.690239
H       -1.894113    2.489325    1.250818
H       -3.337807    1.354200    1.253921
H       -1.892262    2.488104   -1.253061
H       -3.335996    1.353010   -1.257073

34
Ni-J-t_177, G=-1165.734006 a.u.
C       -3.730379   -1.904459    0.000026
C       -2.357203   -2.079067   -0.000124
C       -1.319007   -1.111868   -0.000144
C       -4.514879   -0.729260    0.000192
C       -1.532728    0.285678   -0.000011
C       -4.085982    0.584082    0.000243
C       -2.761051    1.056801    0.000148
H       -4.303046   -2.830498    0.000012
H       -2.012049   -3.109960   -0.000242
H       -5.591155   -0.884868    0.000289
H       -4.860237    1.349871    0.000374
C       -0.960780    2.395064    0.000082
H       -0.294845    3.249689    0.000067
C       -2.346089    2.412313    0.000201
H       -2.988716    3.283114    0.000313
N       -0.461909    1.123366   -0.000041
S        0.324657   -1.666285   -0.000378
Ni       1.400258    0.321646   -0.000168
C        3.347993   -1.438345   -1.275688
C        3.141962   -0.620897    0.000182
H        3.191546   -0.834740   -2.178732
H        4.377632   -1.830546   -1.319417
H        2.669304   -2.295795   -1.334218
H        3.883420    0.188740   -0.000251
C        3.347529   -1.436663    1.277213
H        2.668665   -2.293911    1.336665
H        4.377102   -1.828949    1.321792
H        3.190897   -0.831830    2.179410
C        2.309986    2.100150   -0.688024
C        2.310250    2.100353    0.686915
H        1.530557    2.599981   -1.254686
H        3.181690    1.788274   -1.254178
H        1.531016    2.600399    1.253655
H        3.182118    1.788641    1.252905

36
Ni-J-t_178, G=-1166.901211 a.u.
C       -2.648607   -1.923804   -0.405976
C       -1.533832   -1.121202   -0.185996
C       -1.689908    0.258012   -0.049438
C       -2.973255    0.879429   -0.097174
C       -4.094015    0.057341   -0.315220
C       -3.922911   -1.318526   -0.470685
H       -5.093088    0.484357   -0.365435
H       -4.791410   -1.948000   -0.645249
C       -1.334498    2.380873    0.258351
H       -0.771482    3.290549    0.437719
N       -0.687030    1.165271    0.157677
C       -2.706443    2.269999    0.112550
H       -3.423168    3.080234    0.151204
H       -2.544977   -2.998745   -0.524397
S        0.154381   -1.687780   -0.005106
C        0.158884   -2.109391    1.789365
H        1.183466   -2.348000    2.080193
H       -0.214663   -1.261730    2.366189
H       -0.481647   -2.980731    1.941080
Ni       1.167584    0.463217    0.007465
C        2.898286   -0.673002   -1.891112
C        2.938091   -0.317231   -0.402258
H        2.576505    0.172985   -2.512348
H        3.897499   -0.971921   -2.248467
H        2.220536   -1.509961   -2.095574
H        3.658408    0.498054   -0.259631
C        3.401392   -1.484164    0.469081
H        2.804199   -2.390191    0.310208
H        4.442984   -1.753267    0.230681
H        3.372555   -1.239581    1.538843
C        1.940140    2.402276   -0.330459
C        2.022573    2.096450    1.008472
H        1.092083    2.943435   -0.734842
H        2.798380    2.295183   -0.986132
H        1.234958    2.386830    1.697210
H        2.950238    1.745647    1.450675

40
Ni-J-t_179, G=-883.568079 a.u.
C       -2.525612    1.476244   -0.092656
C       -1.507580    0.537640    0.076063
C       -1.661185   -0.836197    0.015283
C       -2.952659   -1.288082   -0.267425
C       -4.004163   -0.372030   -0.468174
C       -3.816522    1.005084   -0.377023
H       -3.163651   -2.349601   -0.334218
H       -4.992591   -0.760549   -0.691769
H       -4.644973    1.689937   -0.524580
C       -0.512436   -2.926423   -0.449223
H        0.426557   -3.461710   -0.294612
H       -1.324057   -3.580382   -0.108596
H       -0.645750   -2.723509   -1.513863
C       -0.584565    2.535210    0.341893
H        0.248451    3.181235    0.559304
N       -0.487748   -1.648999    0.302578
C       -0.434612   -1.933684    1.769864
H       -1.313507   -2.507987    2.088670
H        0.466030   -2.509498    1.997682
H       -0.408192   -0.993787    2.326034
O       -0.297001    1.158183    0.330601
C       -1.890407    2.764135    0.093577
H       -2.358888    3.737963    0.056227
Ni       1.281459   -0.271857   -0.044680
C        2.745306    1.629280    1.304593
C        2.704322    1.058552   -0.108771
H        3.010759    0.865889    2.045301
H        3.524880    2.405077    1.359107
H        1.810122    2.096730    1.625972
H        3.646192    0.541115   -0.307231
C        2.429456    2.029640   -1.249079
H        1.458455    2.526979   -1.189629
H        3.196061    2.819956   -1.243247
H        2.490970    1.536612   -2.225280
C        2.673641   -1.796800   -0.000944
C        2.354457   -1.491246   -1.311838
H        2.190060   -2.619622    0.516985
H        3.583944   -1.428516    0.461843
H        1.601689   -2.057100   -1.853191
H        3.002190   -0.867642   -1.919571

34
Ni-J-t_180, G=-862.998402 a.u.
C        3.245917   -2.208819   -0.000262
C        1.873563   -2.135805   -0.000269
C        1.012384   -0.985603   -0.000134
C        4.244677   -1.189991   -0.000119
C        1.555716    0.336065    0.000022
C        4.080870    0.171728    0.000050
C        2.845090    0.874645    0.000115
H        3.644018   -3.220903   -0.000384
H        1.322761   -3.072524   -0.000390
H        5.269483   -1.550845   -0.000147
H        4.977896    0.785203    0.000144
C        1.335278    2.536684    0.000300
H        0.737052    3.435291    0.000411
C        2.668917    2.305128    0.000296
H        3.452374    3.050059    0.000409
O       -0.252143   -1.155056   -0.000157
O        0.636659    1.354015    0.000130
Ni      -1.534475    0.289925   -0.000040
C       -2.934199   -1.730965    1.287893
C       -3.039466   -0.935704    0.000340
H       -2.968798   -1.092461    2.177776
H       -3.794929   -2.415148    1.352608
H       -2.025141   -2.336774    1.321200
H       -3.928112   -0.297895    0.000366
C       -2.934682   -1.731493   -1.286925
H       -2.025645   -2.337324   -1.320332
H       -3.795449   -2.415685   -1.351042
H       -2.969596   -1.093341   -2.177045
C       -2.593227    1.911803    0.689706
C       -2.593381    1.911185   -0.690943
H       -1.859525    2.485980    1.252818
H       -3.446029    1.554924    1.259795
H       -1.859754    2.484943   -1.254577
H       -3.446201    1.553781   -1.260683

32
Ni-J-t_181, G=-824.519126 a.u.
C        1.850891    2.300023    0.000022
C        3.118798    1.822218   -0.000066
C        3.030565    0.374622   -0.000055
C        1.664692    0.102816    0.000044
C        3.920003   -0.716282   -0.000118
C        1.052788   -1.155321    0.000087
C        1.968877   -2.223935    0.000024
C        3.358642   -1.993515   -0.000075
H        4.995940   -0.574082   -0.000198
H        1.437465    3.297259    0.000050
H        4.016899    2.425325   -0.000131
H        4.019819   -2.856789   -0.000121
O        0.922098    1.270840    0.000092
O       -0.268645   -1.280344    0.000185
H        1.578877   -3.237507    0.000055
Ni      -1.225309    0.323866    0.000097
C       -2.920350   -1.514001    1.279639
C       -2.879385   -0.694874   -0.000056
H       -2.891902   -0.881122    2.174691
H       -3.856658   -2.094448    1.319366
H       -2.080698   -2.211868    1.321758
H       -3.671160    0.063551    0.000022
C       -2.920398   -1.513761   -1.279907
H       -2.080819   -2.211708   -1.322145
H       -3.856764   -2.094104   -1.319755
H       -2.891872   -0.880727   -2.174848
C       -2.058313    2.067535    0.691489
C       -2.058191    2.067446   -0.691600
H       -1.253569    2.537755    1.251681
H       -2.951459    1.825535    1.259951
H       -1.253441    2.537544   -1.251885
H       -2.951349    1.825349   -1.260003

32
Ni-J-t_182, G=-1209.260219 a.u.
C       -0.653790    2.287572    0.000305
C       -1.976652    2.536709   -0.000576
C       -2.654860    1.259145   -0.000691
C       -1.636865    0.298834    0.000200
C       -3.991033    0.833736   -0.001336
C       -1.896227   -1.059468    0.000605
C       -3.218294   -1.487560   -0.000014
C       -4.252681   -0.534285   -0.001013
H       -4.803054    1.553183   -0.002042
H        0.213153    2.923785    0.000823
H       -2.430640    3.518093   -0.001034
H       -5.279557   -0.884821   -0.001497
O       -0.388234    0.901902    0.000742
H       -3.444292   -2.548258    0.000305
Cl      -0.539245   -2.175137    0.002102
Ni       1.400665   -0.351267    0.000141
C        2.596542    1.760146    1.307927
C        2.776193    1.004848    0.000584
H        2.815706    1.128839    2.175236
H        3.311341    2.597687    1.333828
H        1.601120    2.190602    1.447129
H        3.740735    0.492659    0.000406
C        2.597119    1.762096   -1.305693
H        1.601558    2.192168   -1.445008
H        3.311463    2.600077   -1.329767
H        2.817242    1.132235   -2.173797
C        2.697294   -1.805232    0.688798
C        2.695718   -1.803296   -0.695190
H        2.062171   -2.484309    1.253046
H        3.493168   -1.328318    1.253364
H        2.059222   -2.480740   -1.259862
H        3.490297   -1.324746   -1.260200

32
Ni-J-t_183, G=-848.900357 a.u.
C       -0.724205    2.251751   -0.000460
C       -2.062702    2.410398   -0.000487
C       -2.659579    1.089257   -0.000224
C       -1.578456    0.207056   -0.000053
C       -3.958356    0.554608   -0.000118
C       -1.731650   -1.163605    0.000215
C       -3.001422   -1.707146    0.000323
C       -4.107063   -0.831302    0.000154
H       -4.828195    1.202616   -0.000246
H        0.104916    2.938942   -0.000599
H       -2.579304    3.360362   -0.000675
H       -5.103528   -1.260420    0.000237
O       -0.371906    0.885762   -0.000193
H       -3.133120   -2.783664    0.000531
F       -0.587740   -1.924153    0.000352
Ni       1.304109   -0.421273    0.000066
C        2.652204    1.572689    1.299788
C        2.787403    0.798685    0.000498
H        2.758155    0.927834    2.178380
H        3.461205    2.318253    1.352327
H        1.710042    2.122446    1.387026
H        3.699199    0.196982    0.000841
C        2.653314    1.572938   -1.298750
H        1.711014    2.122311   -1.386901
H        3.462055    2.318856   -1.350246
H        2.760451    0.928311   -2.177358
C        2.367973   -2.028874    0.691443
C        2.367666   -2.028347   -0.692927
H        1.619859   -2.590696    1.247594
H        3.228832   -1.687521    1.259512
H        1.619284   -2.589750   -1.249138
H        3.228247   -1.686583   -1.261165

36
Ni-J-t_184, G=-864.158421 a.u.
C        0.571806   -2.442010   -0.000124
C        1.900588   -2.668207   -0.000071
C        2.562102   -1.379622   -0.000016
C        1.531661   -0.443242   -0.000046
C        3.887804   -0.914912    0.000057
C        1.714427    0.930020   -0.000008
C        3.029533    1.387822    0.000070
C        4.093507    0.460547    0.000102
H        4.725358   -1.603911    0.000083
H       -0.287256   -3.089864   -0.000175
H        2.368156   -3.643192   -0.000070
H        5.107410    0.847480    0.000163
O        0.290822   -1.061205   -0.000112
O        0.555405    1.683735   -0.000059
H        3.252480    2.447964    0.000109
C        0.724151    3.115272   -0.000010
H        1.262909    3.429951    0.898319
H        1.263079    3.429987   -0.898223
H       -0.274080    3.549618   -0.000099
Ni      -1.294541    0.331142   -0.000025
C       -2.654181   -1.708560    1.302767
C       -2.763896   -0.930634    0.000094
H       -2.782467   -1.061295    2.177033
H       -3.461650   -2.456383    1.339030
H       -1.712387   -2.250845    1.420346
H       -3.688488   -0.348617    0.000094
C       -2.654283   -1.708727   -1.302488
H       -1.712474   -2.250978   -1.420102
H       -3.461716   -2.456597   -1.338567
H       -2.782694   -1.061580   -2.176824
C       -2.481891    1.854002    0.692052
C       -2.481897    1.853955   -0.692178
H       -1.795056    2.475465    1.261576
H       -3.312645    1.440530    1.255985
H       -1.795068    2.475374   -1.261758
H       -3.312663    1.440444   -1.256064

38
Ni-J-t_185, G=-1168.978194 a.u.
C       -3.716658    1.884264    0.276188
C       -2.356581    1.980408    0.093853
C       -1.365072    0.967488   -0.132757
C       -4.588216    0.753013    0.287586
C       -1.736684   -0.409126   -0.109343
C       -4.258307   -0.568246    0.159076
C       -2.947112   -1.102518   -0.005220
H       -4.219958    2.836638    0.426517
H       -1.973483    2.995091    0.117714
H       -5.642299    0.980204    0.421278
H       -5.064555   -1.295877    0.199748
C       -1.275933   -2.583980   -0.217862
H       -0.586691   -3.408159   -0.315150
C       -2.617700   -2.502705   -0.084512
H       -3.313613   -3.328981   -0.044206
O       -0.716205   -1.325452   -0.229737
P        0.304610    1.339663   -0.545127
C        0.544094    3.146597   -0.201018
H        1.588412    3.393532   -0.406259
H       -0.069633    3.756339   -0.871213
H        0.325066    3.411440    0.838518
Ni       1.551200   -0.493217   -0.009923
C        3.214691    1.223328    1.524964
C        3.277806    0.373804    0.266256
H        2.833846    0.662816    2.385869
H        4.233475    1.553386    1.783894
H        2.603470    2.121315    1.403521
H        3.926270   -0.489896    0.441633
C        3.717986    1.082170   -1.003379
H        3.124562    1.973498   -1.226007
H        4.763480    1.408108   -0.886702
H        3.682334    0.425299   -1.879069
C        2.140672   -2.334140    0.849295
C        2.363033   -2.383376   -0.505967
H        1.222815   -2.715485    1.290540
H        2.941755   -2.120224    1.550389
H        1.629074   -2.800733   -1.192149
H        3.346423   -2.201437   -0.929173

40
Ni-J-t_186, G=-1170.214382 a.u.
C        3.169614    0.875675    0.124952
C        1.875346    0.350532    0.031236
C        1.554571   -1.000312    0.014610
C        2.645134   -1.878335    0.107190
C        3.959880   -1.392686    0.209781
C        4.239572   -0.025816    0.218643
H        2.481536   -2.952047    0.099969
H        4.776921   -2.103570    0.281974
H        5.262850    0.327821    0.295615
C       -0.486976   -2.767401    1.088372
H       -1.506091   -3.155342    1.007978
H        0.211724   -3.594273    0.926916
H       -0.338764   -2.370095    2.096143
C        1.685722    2.556493   -0.014914
H        1.106894    3.464184   -0.081469
C       -0.303847   -2.311430   -1.781754
H        0.384452   -3.162450   -1.797380
H       -1.320135   -2.671721   -1.959978
H       -0.030755   -1.621121   -2.584796
O        0.947827    1.369411   -0.051909
C        3.009508    2.313588    0.091382
H        3.787470    3.062900    0.138499
P       -0.208255   -1.437890   -0.157851
Ni      -1.250002    0.621553   -0.043206
C       -3.182823   -0.310228    1.706920
C       -3.071695   -0.033468    0.212764
H       -2.826699    0.525147    2.321025
H       -4.241069   -0.466341    1.968715
H       -2.642225   -1.211384    2.010807
H       -3.648982    0.859493   -0.044473
C       -3.521980   -1.171380   -0.687196
H       -3.063487   -2.130535   -0.425624
H       -4.609427   -1.304375   -0.581697
H       -3.327859   -0.967759   -1.745878
C       -1.843458    2.687517    0.310200
C       -1.814265    2.450433   -1.035860
H       -0.984973    3.088418    0.842082
H       -2.772900    2.660065    0.870472
H       -0.924364    2.646538   -1.629669
H       -2.718685    2.226908   -1.594373

34
Ni-J-t_187, G=-1185.960438 a.u.
C        3.702343   -1.983707   -0.000141
C        2.327511   -2.090132   -0.000190
C        1.315082   -1.080042   -0.000086
C        4.550561   -0.842877    0.000020
C        1.657217    0.293974    0.000068
C        4.191925    0.482612    0.000147
C        2.871903    1.002291    0.000153
H        4.227618   -2.935813   -0.000240
H        1.933473   -3.102763   -0.000323
H        5.616259   -1.054752    0.000034
H        4.991437    1.218701    0.000247
C        1.169809    2.460519    0.000197
H        0.465854    3.278405    0.000194
C        2.520087    2.397742    0.000236
H        3.205503    3.233748    0.000307
O        0.623451    1.199207    0.000110
S       -0.320308   -1.598291   -0.000192
Ni      -1.548345    0.312410    0.000080
C       -3.364607   -1.460768    1.288025
C       -3.249046   -0.662433    0.000150
H       -3.195442   -0.845104    2.178491
H       -4.387824   -1.861073    1.364153
H       -2.678662   -2.312285    1.322830
H       -3.978952    0.152222   -0.000166
C       -3.364679   -1.461747   -1.287102
H       -2.678857   -2.313388   -1.321249
H       -4.387947   -1.861981   -1.362920
H       -3.195427   -0.846789   -2.178035
C       -2.390245    2.108744    0.687063
C       -2.389824    2.108237   -0.688568
H       -1.590745    2.576017    1.258196
H       -3.277208    1.848862    1.256840
H       -1.589917    2.575095   -1.259476
H       -3.276401    1.847930   -1.258754

32
Ni-J-t_188, G=-1147.484533 a.u.
C        0.707092    2.275649   -0.025996
C        2.040758    2.487395   -0.041948
C        2.681083    1.190304   -0.028900
C        1.639178    0.262143   -0.004570
C        3.999649    0.707073   -0.032782
C        1.764865   -1.120922    0.020955
C        3.094963   -1.574034    0.016644
C        4.176871   -0.676172   -0.010198
H        4.848576    1.383282   -0.052303
H       -0.138245    2.940218   -0.024863
H        2.519637    3.457165   -0.059876
H        5.185705   -1.080727   -0.012532
O        0.406427    0.911979   -0.004509
H        3.282050   -2.643417    0.035723
S        0.319631   -2.114839    0.061327
Ni      -1.297564   -0.411076    0.010422
C       -2.548569    1.862450   -1.233768
C       -2.645019    1.030348    0.044771
H       -2.818543    1.267617   -2.114660
H       -3.243368    2.717679   -1.196431
H       -1.550951    2.270967   -1.422056
H       -3.634407    0.559363    0.060394
C       -2.476639    1.798464    1.356103
H       -1.478300    2.225747    1.493031
H       -3.193153    2.634653    1.411821
H       -2.669339    1.152446    2.221381
C       -2.693215   -1.697315   -0.810279
C       -2.731721   -1.795005    0.571934
H       -2.116536   -2.402717   -1.399688
H       -3.409681   -1.087083   -1.351485
H       -2.193624   -2.582130    1.089687
H       -3.479318   -1.263608    1.153093

36
Ni-J-t_189, G=-1187.145342 a.u.
C        0.655068    2.431103    0.378442
C        1.965485    2.691220    0.198547
C        2.616757    1.426298   -0.062639
C        1.602497    0.464521   -0.008489
C        3.928258    0.998745   -0.318594
C        1.811862   -0.897540   -0.168488
C        3.122420   -1.307033   -0.432297
C        4.161689   -0.363103   -0.504928
H        4.744877    1.711609   -0.371429
H       -0.191391    3.053411    0.611701
H        2.425930    3.668032    0.253404
H        5.169582   -0.709070   -0.710355
O        0.378418    1.058839    0.247055
H        3.334172   -2.361202   -0.581529
S        0.419258   -2.001342   -0.035671
C        0.508242   -2.509117    1.734529
H       -0.362130   -3.140662    1.930081
H        1.417822   -3.091374    1.891739
H        0.495442   -1.637546    2.391206
Ni      -1.400376   -0.278083   -0.102800
C       -2.583826    2.187200   -0.924271
C       -2.773197    1.074351    0.095145
H       -2.835752    1.855366   -1.936461
H       -3.261636    3.020819   -0.683436
H       -1.571584    2.597845   -0.955137
H       -3.745538    0.600354   -0.059399
C       -2.607890    1.428118    1.568667
H       -1.622010    1.829007    1.824292
H       -3.343207    2.202615    1.838238
H       -2.808070    0.570284    2.222018
C       -2.497973   -1.238104   -1.569658
C       -2.814255   -1.789237   -0.340658
H       -1.737942   -1.688597   -2.204211
H       -3.150314   -0.513140   -2.045860
H       -2.329712   -2.699794    0.001311
H       -3.724282   -1.515405    0.184691

38
Ni-J-t_190, G=-878.581611 a.u.
C        2.629393    1.974016   -0.029421
C        3.566274    0.999101   -0.031931
C        1.548431   -0.048376    0.007124
H        4.643621    1.062106   -0.047363
N        2.893459   -0.220431   -0.005314
N        1.402655    1.314709   -0.004218
C        3.616021   -1.494138   -0.048636
H        3.759389   -1.818943   -1.083430
H        4.592846   -1.359140    0.419224
H        3.070822   -2.255737    0.504588
H        2.739285    3.045358   -0.039016
C        0.115628    1.886640    0.011304
C       -0.068168    3.267832    0.030195
N       -0.899827    0.997189    0.005697
C       -1.367295    3.765522    0.042114
H        0.779030    3.941768    0.037232
C       -2.148631    1.504819    0.017141
C       -2.429741    2.865540    0.034976
H       -1.539993    4.836921    0.056972
H       -2.952807    0.787997    0.010351
H       -3.460843    3.200059    0.043104
Ni      -0.294243   -0.999538    0.005045
C       -2.779443   -1.454268   -1.402226
C       -2.111315   -1.797813   -0.067332
H       -2.183974   -1.823041   -2.246311
H       -3.761136   -1.948928   -1.465848
H       -2.952326   -0.389235   -1.578592
H       -1.941948   -2.878102   -0.091691
C       -2.917981   -1.534812    1.207515
H       -3.076387   -0.481620    1.454605
H       -3.915372   -1.992943    1.120962
H       -2.433779   -1.990469    2.079310
C        0.491746   -2.889677   -0.556143
C        0.384961   -2.833205    0.812780
H        1.414231   -2.646558   -1.070710
H       -0.259974   -3.389297   -1.158224
H        1.214606   -2.528822    1.443607
H       -0.449790   -3.291654    1.332059

40
Ni-J-t_191, G=-954.795966 a.u.
C       -2.758251    1.070493   -0.006998
C       -2.507564    2.416863   -0.011371
C       -0.463973    1.387584    0.002310
H       -3.182776    3.258322   -0.016235
N       -1.126899    2.575125   -0.002769
N       -1.484821    0.482885    0.000757
C       -0.507515    3.901625   -0.050539
H       -0.469550    4.265471   -1.081578
H       -1.098141    4.593848    0.552918
H        0.499708    3.852599    0.357347
C       -1.280328   -0.885408    0.007994
C       -2.412101   -1.724513    0.012098
N        0.002592   -1.289614    0.007766
C       -2.156400   -3.105494    0.019364
C        0.199887   -2.621092    0.014199
C       -0.841668   -3.550960    0.020885
H       -2.984141   -3.808714    0.023153
H        1.225155   -2.956642    0.012744
H       -0.607028   -4.609446    0.026106
C       -3.735477   -1.131894    0.007503
H       -4.593054   -1.796903    0.011206
C       -3.907872    0.215811   -0.002091
H       -4.896351    0.661302   -0.006372
Ni       1.353433    0.345359    0.002522
C        3.075280   -1.511784   -1.368996
C        3.001449   -0.747138   -0.045475
H        3.075455   -0.824227   -2.223490
H        4.016437   -2.081252   -1.419102
H        2.264748   -2.226058   -1.536198
H        3.825072   -0.027240   -0.063602
C        3.173122   -1.559856    1.239173
H        2.358238   -2.254315    1.460215
H        4.095476   -2.158702    1.184104
H        3.272503   -0.902961    2.111377
C        2.498619    2.022533   -0.595959
C        2.506873    1.936448    0.776401
H        1.784954    2.642855   -1.127034
H        3.333289    1.658668   -1.186332
H        1.793560    2.477489    1.390581
H        3.349757    1.507778    1.308293

36
Ni-J-t_192, G=-840.061258 a.u.
C        2.965930    1.474858    0.000661
C        0.486316    1.908014    0.014189
C        0.339219    3.282045    0.026921
C        3.685067    0.320094   -0.005788
C        1.482164   -0.252712    0.005971
H        4.751064    0.151784   -0.011537
N        2.768240   -0.722859    0.002555
N        1.637122    1.097076    0.008524
C        3.168269   -2.120453   -0.079307
H        3.232595   -2.453174   -1.121432
H        4.148489   -2.240751    0.388861
H        2.452167   -2.746753    0.451621
C       -1.660707    2.239004    0.002392
H       -2.713313    2.008116   -0.009832
C       -1.066553    3.490437    0.018850
H       -1.579441    4.443716    0.024031
H        3.278235    2.506746    0.008886
H        1.120590    4.030995    0.040034
N       -0.707347    1.243796   -0.000703
Ni      -0.570683   -0.708649    0.004323
C       -3.130311   -0.481403   -1.354218
C       -2.534189   -0.995325   -0.042792
H       -2.665329   -0.973208   -2.218865
H       -4.210297   -0.702201   -1.400671
H       -3.008302    0.594645   -1.494220
H       -2.654455   -2.086681   -0.052983
C       -3.220390   -0.494301    1.228611
H       -3.089677    0.576194    1.399676
H       -4.304699   -0.693741    1.188458
H       -2.832476   -1.010344    2.116739
C       -0.279274   -2.699040   -0.588839
C       -0.343615   -2.632078    0.785696
H        0.667321   -2.695235   -1.117393
H       -1.143332   -2.992112   -1.176335
H        0.549267   -2.561004    1.398864
H       -1.256932   -2.875750    1.318335

38
Ni-J-t_193, G=-916.272215 a.u.
C       -2.953404    0.221553   -0.000009
C       -0.984826   -1.170393    0.000016
C       -1.731809   -2.345376   -0.000008
C       -3.156665   -2.212924   -0.000036
C       -3.755066   -0.968851   -0.000036
C       -3.110447    1.597241   -0.000003
C       -0.844627    1.207665    0.000021
H       -3.787921   -3.098100   -0.000057
H       -4.835235   -0.872145   -0.000055
H       -3.998330    2.209592   -0.000006
N       -1.832921    2.153142    0.000021
N       -1.567036    0.061199    0.000012
C       -1.603548    3.590208    0.000076
H       -2.046461    4.047856   -0.890631
H       -2.046329    4.047768    0.890895
H       -0.530211    3.777863    0.000009
C        0.502802   -2.706383    0.000023
H        1.486961   -3.150847    0.000042
C       -0.715726   -3.363596   -0.000003
H       -0.858294   -4.436435   -0.000012
N        0.346628   -1.316908    0.000036
Ni       1.228993    0.472063   -0.000003
C        3.288628   -1.091982   -1.287731
C        3.038837   -0.310165    0.000016
H        3.156535   -0.457647   -2.173614
H        4.324393   -1.470424   -1.313053
H        2.621486   -1.949492   -1.401703
H        3.720071    0.550474   -0.000005
C        3.288616   -1.091907    1.287813
H        2.621509   -1.949442    1.401804
H        4.324397   -1.470298    1.313193
H        3.156459   -0.457535    2.173660
C        1.994322    2.288972   -0.689217
C        1.994324    2.289054    0.689006
H        1.172378    2.711262   -1.257414
H        2.899614    2.078749   -1.250266
H        1.172389    2.711405    1.257169
H        2.899627    2.078896    1.250062

35
Ni-J-t_194, G=-822.872877 a.u.
C       -1.957485   -0.627807   -0.000007
C       -3.150975   -1.369031   -0.000005
C       -2.767730   -2.719148   -0.000018
C       -1.365594   -2.733667   -0.000028
N       -0.871912   -1.471377   -0.000023
H       -4.161014   -0.978403    0.000005
H       -3.418546   -3.584362   -0.000021
H       -0.712182   -3.598924   -0.000038
C       -1.676708    0.771132    0.000004
C       -2.678543    1.767116    0.000022
N       -0.346227    1.116244   -0.000004
C       -2.329177    3.102604    0.000026
H       -3.718199    1.458387    0.000033
C       -0.034260    2.426841   -0.000002
C       -0.970204    3.448683    0.000013
H       -3.097230    3.871406    0.000040
H        1.018224    2.664814   -0.000012
H       -0.641914    4.482204    0.000013
Ni       0.873188   -0.526054   -0.000010
C        2.845466    1.209709    1.296464
C        2.609843    0.426134   -0.000020
H        2.822446    0.541462    2.166671
H        3.837573    1.690802    1.285583
H        2.113163    1.999156    1.488887
H        3.360826   -0.373401   -0.000019
C        2.845428    1.209672   -1.296534
H        2.113116    1.999110   -1.488958
H        3.837534    1.690768   -1.285696
H        2.822385    0.541399   -2.166721
C        1.843512   -2.268328    0.687655
C        1.843519   -2.268398   -0.687505
H        1.069100   -2.779639    1.249259
H        2.710365   -1.941256    1.252855
H        1.069122   -2.779759   -1.249083
H        2.710387   -1.941380   -1.252713

35
Ni-J-t_195, G=-843.117859 a.u.
C       -0.957250    2.647748   -0.000501
C       -0.032650    3.638690   -0.000287
C        1.250507    3.009816    0.000015
C        1.037410    1.661650   -0.000036
O       -0.329061    1.413749   -0.000340
H       -2.032466    2.636566   -0.000794
H       -0.237747    4.699749   -0.000353
H        2.209756    3.507506    0.000234
C        1.896244    0.496748    0.000067
C        3.293312    0.625091    0.000273
N        1.284007   -0.713833   -0.000117
C        4.079621   -0.518361    0.000256
H        3.745991    1.610210    0.000424
C        2.065761   -1.810991   -0.000174
C        3.453508   -1.767321    0.000006
H        5.162187   -0.439237    0.000414
H        1.558147   -2.768934   -0.000387
H        4.024065   -2.689315   -0.000052
Ni      -0.834524   -0.695242   -0.000086
C       -3.124141    0.244860   -1.304844
C       -2.765784   -0.460190    0.000450
H       -2.924518   -0.392145   -2.173772
H       -4.202022    0.469011   -1.315358
H       -2.601998    1.191882   -1.466862
H       -3.243667   -1.443187    0.000740
C       -3.122927    0.245015    1.305993
H       -2.601205    1.192427    1.467045
H       -4.200945    0.468451    1.317787
H       -2.921830   -0.391602    2.174874
C       -1.070057   -2.629305   -0.691902
C       -1.069811   -2.629537    0.691249
H       -0.166031   -2.817090   -1.264665
H       -1.996955   -2.693116   -1.253029
H       -0.165597   -2.817530    1.263638
H       -1.996510   -2.693524    1.252683

37
Ni-J-t_196, G=-919.311999 a.u.
C        3.773979   -1.356872    0.001379
C        2.400939   -1.652710    0.019057
C        1.340697   -0.726905    0.018031
C        4.389566   -0.105913   -0.017979
C        1.320499    0.659627   -0.001827
C        3.823258    1.178512   -0.026963
C        2.477113    1.548404   -0.019803
H        4.440603   -2.215884    0.004690
H        5.475834   -0.128471   -0.027847
H        4.535525    2.000972   -0.041335
O        0.136919   -1.387583    0.041898
N        0.168254    1.360614   -0.003205
C        0.539679    2.686044   -0.019224
H       -0.213815    3.464473   -0.022098
C        0.433830   -2.749287    0.059226
C        1.765148   -2.953578    0.045360
H        2.263101   -3.913142    0.053122
H       -0.417740   -3.408847    0.085148
C        1.911604    2.852396   -0.029572
H        2.451288    3.789223   -0.043707
Ni      -1.602551    0.383019    0.005766
C       -3.021991   -1.703517    1.188350
C       -3.088682   -0.833112   -0.064483
H       -3.283453   -1.137057    2.087724
H       -3.754727   -2.519895    1.105810
H       -2.045623   -2.163920    1.358503
H       -4.040415   -0.293824   -0.067714
C       -2.922842   -1.558918   -1.397056
H       -1.932138   -2.004417   -1.538646
H       -3.649534   -2.382097   -1.460010
H       -3.115332   -0.898218   -2.249658
C       -2.780535    1.870887    0.800100
C       -2.805425    1.947371   -0.583930
H       -2.081691    2.470137    1.377811
H       -3.595230    1.420566    1.358190
H       -2.131528    2.600763   -1.131156
H       -3.647846    1.556888   -1.147034

33
Ni-J-t_197, G=-804.601578 a.u.
C       -0.330387    2.703297   -0.000174
C        0.752360    3.516187   -0.000214
C        1.919088    2.684269   -0.000158
C        1.492805    1.384701   -0.000084
O        0.092213    1.375257   -0.000117
H       -1.392410    2.866414   -0.000187
H        0.727295    4.597464   -0.000272
H        2.950126    3.006358   -0.000155
C        2.079896    0.081752    0.000046
C        3.411382   -0.341600    0.000025
N        1.228862   -1.004440    0.000200
C        3.371650   -1.751730    0.000158
H        4.289661    0.291599   -0.000076
C        2.025469   -2.112660    0.000261
H        4.217921   -2.427112    0.000187
H        1.602780   -3.110837    0.000341
Ni      -0.701255   -0.622616    0.000103
C       -2.882775    0.668378   -1.293723
C       -2.584085   -0.091976    0.000243
H       -2.760782    0.022303   -2.172001
H       -3.924668    1.028426   -1.301335
H       -2.241551    1.541677   -1.447751
H       -3.202174   -0.997829    0.000383
C       -2.882292    0.668396    1.294319
H       -2.241133    1.541800    1.448029
H       -3.924231    1.028304    1.302375
H       -2.759830    0.022368    2.172569
C       -1.199155   -2.496134   -0.692848
C       -1.199357   -2.496611    0.691659
H       -0.320563   -2.802017   -1.251380
H       -2.125703   -2.420243   -1.253666
H       -0.320906   -2.802912    1.250179
H       -2.126020   -2.421129    1.252339

23
Ni-K-c_031, G=-1003.447629 a.u., freq(imag)=i168.58
C        2.987898   -0.138025    0.332455
H        3.929718   -0.547776    0.671153
C        2.864573    1.039713   -0.263556
H        3.698302    1.703317   -0.464664
F        1.678782    1.521797   -0.675790
Cl       1.623585   -1.213021    0.643928
Ni      -0.314978   -0.186439    0.035958
C       -2.280298    0.619298    0.132114
C       -1.368711    1.597004    0.912837
H       -3.014750    1.248319   -0.370109
H       -0.508319    1.144424    1.469693
H       -1.964948    2.017579    1.730916
H       -0.992871    2.416310    0.295434
C       -2.980610   -0.408977    1.024285
H       -2.277928   -1.063370    1.554406
H       -3.572766    0.112909    1.785460
H       -3.662483   -1.043215    0.450525
C       -0.730841   -1.079259   -1.558917
C       -1.842953   -0.126626   -1.507656
H       -0.946494   -2.135610   -1.394266
H        0.078376   -0.889782   -2.264788
H       -2.825488   -0.583545   -1.616701
H       -1.725318    0.747166   -2.147906

23
Ni-K-c_032, G=-941.667696 a.u., freq(imag)=i301.64
C        2.740996   -0.818915    0.000150
H        3.621225   -1.457943    0.000262
C        2.935881    0.495454    0.000322
H        3.829684    1.100604    0.000543
F        1.789175    1.322712    0.000177
S        1.164610   -1.579915   -0.000285
Ni      -0.048281    0.424061   -0.000170
C       -2.168134   -0.480786    0.000149
C       -1.982333   -1.252454    1.311732
H       -3.218476   -0.188960    0.000007
H       -1.005745   -1.726246    1.413679
H       -2.752646   -2.037131    1.361320
H       -2.133929   -0.596842    2.177451
C       -1.982527   -1.253760   -1.310697
H       -1.005922   -1.727554   -1.412433
H       -2.752789   -2.038547   -1.359351
H       -2.134371   -0.599009   -2.177022
C       -0.781588    2.184355   -0.000350
C       -2.041312    1.503335   -0.000457
H       -0.444620    2.664913   -0.919803
H       -0.444932    2.665129    0.919103
H       -2.633772    1.589185   -0.909133
H       -2.634056    1.589543    0.908000

27
Ni-K-c_033, G=-981.347939 a.u., freq(imag)=i219.09
C       -2.738565   -0.504144    0.233259
H       -3.782599   -0.266866    0.412798
C       -2.424582   -1.683357   -0.296520
H       -3.144099   -2.440563   -0.588976
F       -1.153046   -2.066892   -0.523132
S       -1.566782    0.701281    0.816964
C       -2.157718    2.211742   -0.043799
H       -1.505325    3.028424    0.272526
H       -2.117535    2.085365   -1.126042
H       -3.178729    2.417592    0.284678
Ni       0.447478    0.095190    0.074459
C        2.481251   -0.401666    0.112143
C        1.790327   -1.368451    1.089371
H        3.222995   -0.977099   -0.438500
H        0.876562   -0.975420    1.614077
H        2.465416   -1.535181    1.937319
H        1.538683   -2.329471    0.636258
C        3.111311    0.817428    0.781966
H        2.380418    1.423199    1.331180
H        3.865394    0.484989    1.506444
H        3.613092    1.465724    0.057990
C        0.511444    0.842573   -1.660216
C        1.763509    0.109250   -1.633415
H        0.552851    1.931659   -1.644818
H       -0.316903    0.424638   -2.231904
H        2.660556    0.692357   -1.826231
H        1.763916   -0.853389   -2.141632

27
Ni-K-c_034, G=-613.285454 a.u., freq(imag)=i239.86
C        2.674689   -0.125569   -0.000000
H        3.731791    0.150865   -0.000005
C        2.284891   -1.551231    0.000005
H        3.047284   -2.338950    0.000006
N        1.713263    0.719811    0.000007
O        1.090604   -1.856966    0.000011
C        2.051105    2.139670    0.000006
H        1.604089    2.610393   -0.881071
H        1.604091    2.610392    0.881086
H        3.131794    2.316493    0.000006
Ni      -0.297120   -0.491966    0.000000
C       -1.711435    1.075903   -0.000011
C       -1.206009    1.648234   -1.330127
H       -2.785483    1.245407   -0.000039
H       -0.163627    1.423585   -1.572113
H       -1.305349    2.742957   -1.301121
H       -1.821077    1.286159   -2.159607
C       -1.206077    1.648228    1.330130
H       -0.163663    1.423710    1.572097
H       -1.305570    2.742938    1.301182
H       -1.821090    1.286026    2.159596
C       -1.580430   -1.920635   -0.000006
C       -2.512415   -0.855300   -0.000016
H       -1.394830   -2.472463    0.921067
H       -1.394819   -2.472472   -0.921070
H       -3.063889   -0.659376    0.915476
H       -3.063874   -0.659382   -0.915518

31
Ni-K-c_035, G=-919.307798 a.u., freq(imag)=i214.25
C       -2.560137   -0.625480   -0.073687
H       -3.586071   -0.834881   -0.372107
C       -1.731597   -1.796079    0.117160
H       -2.254316   -2.751769    0.218884
N       -0.437580   -1.809162    0.180160
C       -3.493524    1.998976   -0.198586
H       -3.775191    2.610209    0.666273
H       -3.199857    2.689692   -0.998232
H       -4.357144    1.415753   -0.528583
C        0.229776   -3.091450    0.439563
H        0.894872   -3.335379   -0.394482
H        0.838104   -3.009340    1.346683
H       -0.493024   -3.903731    0.572160
P       -2.035452    0.945286    0.254910
Ni       0.753686   -0.330662    0.002656
C        2.213001    1.186851    0.306915
C        2.059623    0.412005    1.631241
H        3.282835    1.293032    0.137551
H        1.030682    0.025896    1.868930
H        2.212393    1.119652    2.455014
H        2.776681   -0.405585    1.737281
C        1.545376    2.560558    0.318538
H        0.476322    2.505500    0.537369
H        2.014086    3.178759    1.094697
H        1.675526    3.084223   -0.633111
C        0.992675   -0.389607   -1.870519
C        2.134528    0.421919   -1.484546
H        0.157682    0.092250   -2.377717
H        1.178800   -1.414431   -2.187470
H        2.190292    1.414812   -1.923548
H        3.090628   -0.097450   -1.495209

27
Ni-K-c_036, G=-936.248979 a.u., freq(imag)=i193.41
C        2.818793   -0.269450    0.126762
H        3.884014   -0.457981    0.251851
C        2.365883    1.107628    0.017567
H        3.123240    1.895426    0.031926
N        1.112815    1.377401   -0.109207
C        0.784831    2.794715   -0.288628
H        0.535404    2.969272   -1.341254
H       -0.091212    3.054311    0.307067
H        1.619539    3.448262   -0.014701
S        1.771679   -1.525723    0.045886
Ni      -0.248150   -0.471550   -0.037850
C       -2.068201    0.566626    0.202735
C       -2.058044    1.379024   -1.091854
H       -3.096171    0.246580    0.349009
H       -1.073810    1.556429   -1.526518
H       -2.522538    2.359379   -0.908594
H       -2.661248    0.875829   -1.854018
C       -1.643584    1.170834    1.545157
H       -0.578020    1.384448    1.660986
H       -2.183700    2.120044    1.685664
H       -1.938186    0.510676    2.366971
C       -0.953779   -2.320169   -0.263334
C       -2.166010   -1.640500   -0.097445
H       -0.575861   -2.932009    0.554026
H       -0.633249   -2.613311   -1.262687
H       -2.688386   -1.735246    0.849033
H       -2.787526   -1.441188   -0.964459

27
Ni-K-c_037, G=-998.436757 a.u., freq(imag)=i303.61
C       -2.898950    0.437682    0.110324
H       -3.965193    0.417906    0.260297
C       -2.036665    1.478550    0.094128
H       -2.506049    2.465352    0.165047
N       -0.687431    1.422770    0.001907
C       -0.089074    2.731556   -0.241669
H        0.928563    2.792005    0.150822
H       -0.036210    2.990610   -1.313494
H       -0.664175    3.531048    0.250107
Cl      -2.134624   -1.165450   -0.029512
Ni       0.086925   -0.447930   -0.035814
C        2.225624    0.134772    0.116699
C        2.074437    0.874178    1.453720
H        3.197843   -0.349147    0.207284
H        1.105887    1.346463    1.608624
H        2.861325    1.641177    1.530469
H        2.235456    0.169408    2.278800
C        2.320955    0.892591   -1.212824
H        1.388728    1.326389   -1.566624
H        3.060995    1.702673   -1.119419
H        2.685789    0.213324   -1.993042
C        0.489367   -2.365806   -0.111826
C        1.817498   -1.891880    0.004911
H        0.140048   -2.719589   -1.081181
H        0.028331   -2.841083    0.752237
H        2.459632   -1.972663   -0.868551
H        2.326599   -2.068416    0.949012

27
Ni-K-c_038, G=-638.066406 a.u., freq(imag)=i313.01
C       -2.824328   -0.661310    0.033164
H       -3.742471   -1.199336    0.192086
C       -2.473733    0.636066    0.095835
H       -3.287089    1.363625    0.169875
N       -1.187633    1.072116    0.069621
C       -1.053241    2.502307   -0.145961
H       -0.109275    2.879322    0.260094
H       -1.080836    2.793176   -1.212593
H       -1.859875    3.061288    0.355181
F       -1.699239   -1.543484   -0.065013
Ni       0.029888   -0.511653   -0.022836
C        2.004700    0.542451    0.050777
C        1.725891    1.238030    1.390622
H        3.076407    0.343235    0.078006
H        0.674882    1.459277    1.572275
H        2.298037    2.177767    1.432002
H        2.082550    0.609306    2.215675
C        1.808614    1.306456   -1.265306
H        0.775101    1.549054   -1.502655
H        2.380300    2.246514   -1.223035
H        2.214482    0.720414   -2.098836
C        0.877746   -2.234803   -0.049231
C        2.078126   -1.470924   -0.005773
H        0.583655   -2.705575   -0.987682
H        0.551406   -2.756595    0.850607
H        2.693239   -1.463494   -0.903332
H        2.656567   -1.514794    0.914753

35
Ni-K-c_039, G=-672.750493 a.u., freq(imag)=i276.39
C        1.787000   -1.605731   -0.445051
H        2.309291   -2.550411   -0.628171
C        2.576509   -0.527168   -0.233871
H        3.663875   -0.644816   -0.273583
N        0.415283   -1.669201   -0.499257
N        2.068581    0.788470    0.036070
C       -0.120677   -3.026540   -0.515391
H       -1.180453   -3.010449   -0.787209
H        0.401519   -3.647342   -1.260524
H       -0.032519   -3.538728    0.458167
C        2.613837    1.762720   -0.909219
H        2.194462    2.757080   -0.709341
H        3.716546    1.843555   -0.849861
H        2.349919    1.469735   -1.929441
C        2.339607    1.203145    1.415333
H        3.422045    1.274499    1.634265
H        1.891098    2.187217    1.605807
H        1.900537    0.477859    2.104732
Ni      -0.639003   -0.280608    0.060455
C       -2.046972    1.269591   -0.271531
C       -3.155084    0.448788   -0.934804
H       -2.490653    2.151488    0.193594
H       -2.763991   -0.435340   -1.451902
H       -3.678398    1.060927   -1.683722
H       -3.898301    0.108296   -0.205303
C       -1.001729    1.801328   -1.268523
H       -0.440203    1.015336   -1.796474
H       -1.527402    2.375664   -2.047140
H       -0.278155    2.460897   -0.784358
C       -1.094739   -0.593667    1.863714
C       -1.744378    0.677903    1.593672
H       -0.181136   -0.597143    2.456302
H       -1.722251   -1.473335    2.007820
H       -1.249297    1.568443    1.980441
H       -2.821739    0.706490    1.749506

31
Ni-K-c_040, G=-653.321441 a.u., freq(imag)=i304.49
C       -2.542308    0.696857   -0.551485
H       -3.534895    0.673880   -0.981305
C       -1.673327    1.724903   -0.454724
H       -2.028487    2.730972   -0.701510
N       -0.373681    1.554564   -0.095540
C        0.265702    2.755464    0.409797
H        1.345936    2.746588    0.230486
H       -0.133131    3.654987   -0.087790
H        0.122666    2.908511    1.496036
O       -2.004414   -0.576225   -0.192379
C       -2.717864   -1.150050    0.916737
H       -3.775256   -1.244071    0.644927
H       -2.305003   -2.141666    1.108436
H       -2.624399   -0.513586    1.803390
Ni       0.000890   -0.411551   -0.069213
C        2.232816   -0.202376    0.061782
C        2.230135    0.371177    1.484931
H        3.116258   -0.841030    0.046492
H        1.369705    0.990513    1.729864
H        3.138149    0.977565    1.632172
H        2.270638   -0.447709    2.214152
C        2.427827    0.721602   -1.145865
H        1.580259    1.374419   -1.348193
H        3.328125    1.336644   -0.989881
H        2.607164    0.118199   -2.044778
C        0.092749   -2.334490   -0.320190
C        1.489371   -2.096493   -0.274756
H       -0.388891   -2.512920   -1.280671
H       -0.369144   -2.835177    0.530004
H        2.049882   -2.166918   -1.204278
H        2.025966   -2.477488    0.590857

35
Ni-K-c_041, G=-959.388225 a.u., freq(imag)=i258.29
C        0.698260    2.353905   -0.034059
H        0.633370    3.448809   -0.046192
C        1.956051    1.792200   -0.125578
H        2.847642    2.396988   -0.251416
N       -0.459559    1.683946    0.072554
C       -1.602732    2.541647    0.367745
H       -1.817608    2.607427    1.447299
H       -1.425529    3.568896    0.016075
H       -2.515664    2.191777   -0.120271
C        3.041188   -0.537776    1.325572
H        3.086791   -1.631704    1.360989
H        4.054752   -0.148694    1.175433
H        2.663729   -0.167656    2.283092
C        2.760316   -0.664396   -1.526117
H        3.769437   -0.247792   -1.624119
H        2.838019   -1.755541   -1.467319
H        2.185749   -0.398031   -2.417889
P        1.919808    0.044869   -0.031304
Ni      -0.282516   -0.360584    0.079235
C       -2.441228   -0.752201   -0.238887
C       -2.548614    0.008813   -1.568181
H       -3.001102   -1.667557   -0.431256
H       -1.950323    0.916807   -1.628091
H       -3.603977    0.267837   -1.757911
H       -2.232291   -0.646358   -2.389960
C       -3.071521   -0.186291    1.036906
H       -2.504833    0.608811    1.517033
H       -4.081284    0.201308    0.824997
H       -3.188386   -0.990321    1.774813
C        0.297238   -2.242387    0.370430
C       -1.084842   -2.398699    0.116912
H        0.652934   -2.307127    1.397821
H        0.998946   -2.600587   -0.378842
H       -1.735595   -2.662818    0.945397
H       -1.369231   -2.837667   -0.835043

31
Ni-K-c_042, G=-976.326276 a.u., freq(imag)=i281.35
C       -2.445376    1.115334   -0.628734
H       -3.411712    1.414749   -1.012497
C       -1.397940    1.971261   -0.404905
H       -1.599250    3.043191   -0.520772
N       -0.150473    1.610738   -0.062258
C        0.655611    2.724346    0.427922
H        0.570007    2.863794    1.519130
H        1.716628    2.591946    0.205878
H        0.345079    3.671938   -0.037922
S       -2.115783   -0.577387   -0.358456
C       -2.632254   -0.857810    1.400156
H       -3.718791   -0.756684    1.458750
H       -2.344430   -1.872077    1.693109
H       -2.150833   -0.122813    2.047588
Ni       0.161486   -0.414252   -0.121742
C        2.357106   -0.268796    0.086047
C        2.395982    0.301156    1.509295
H        3.187352   -0.974513    0.074310
H        1.543562    0.916725    1.788204
H        3.308079    0.905139    1.642780
H        2.453040   -0.525247    2.229017
C        2.619984    0.615149   -1.139582
H        1.808723    1.296334   -1.392964
H        3.539701    1.201585   -0.982394
H        2.797483   -0.023316   -2.014299
C        0.111269   -2.378539   -0.356986
C        1.501434   -2.194604   -0.205467
H       -0.289646   -2.581763   -1.347450
H       -0.454138   -2.812043    0.466860
H        2.126598   -2.315284   -1.085856
H        1.961881   -2.524555    0.721927

31
Ni-K-c_043, G=-1038.133068 a.u., freq(imag)=i219.91
C       -2.431144   -0.875363   -0.869259
H       -3.114451   -1.357724   -1.557831
C       -2.034037    0.384088   -1.060190
H       -2.419502    0.908259   -1.931853
N       -1.161823    1.163376   -0.195304
C       -1.900988    1.544314    1.055044
H       -1.255430    2.173592    1.668973
H       -2.808037    2.099744    0.791902
H       -2.172042    0.647168    1.609647
C       -0.756842    2.416996   -0.906942
H       -0.086265    2.990284   -0.265279
H       -0.241970    2.165655   -1.837206
H       -1.638464    3.027610   -1.139884
Cl      -1.943459   -1.893013    0.452234
Ni       0.540583    0.145826    0.084605
C        2.368041   -0.754259   -0.363725
C        3.198434    0.401971   -0.916224
H        3.008258   -1.562486   -0.015243
H        2.581557    1.238777   -1.265285
H        3.784963    0.051874   -1.775216
H        3.902049    0.789624   -0.173942
C        1.377643   -1.360066   -1.369908
H        0.512786   -0.708690   -1.661513
H        1.895399   -1.486108   -2.328713
H        0.979847   -2.324086   -1.047269
C        0.980185    0.530426    1.889457
C        2.001360   -0.437152    1.561049
H        0.144904    0.202656    2.506158
H        1.282732    1.566685    2.043328
H        1.830054   -1.458447    1.895917
H        3.032920   -0.115650    1.677713

31
Ni-K-c_044, G=-677.772270 a.u., freq(imag)=i217.58
C       -2.216336   -1.675149   -0.002928
H       -2.779641   -2.575193   -0.220530
C       -2.215944   -0.574815   -0.750450
H       -2.827774   -0.545148   -1.647344
N       -1.490872    0.639274   -0.401076
C       -2.239480    1.359015    0.682127
H       -1.722347    2.290729    0.916150
H       -3.257705    1.581928    0.343800
H       -2.281256    0.728206    1.569624
C       -1.401177    1.527401   -1.600623
H       -0.882526    1.006597   -2.408937
H       -0.847393    2.429726   -1.336715
H       -2.404587    1.810470   -1.944017
F       -1.483471   -1.761999    1.125608
Ni       0.385555    0.132610    0.066231
C        2.322642   -0.596786   -0.166484
C        2.926379    0.335347   -1.213760
H        3.100237   -1.089207    0.414286
H        2.164668    0.859232   -1.803744
H        3.534529   -0.249094   -1.916020
H        3.578641    1.088174   -0.762039
C        1.418532   -1.695541   -0.745483
H        0.467342   -1.340812   -1.218870
H        1.936091   -2.151495   -1.598620
H        1.172471   -2.473156   -0.019287
C        0.798526    1.279095    1.519735
C        1.965807    0.429451    1.500956
H        0.056819    1.108982    2.298547
H        0.912884    2.320548    1.217593
H        1.991020   -0.378866    2.229367
H        2.926625    0.920265    1.370790

31
Ni-K-c_045, G=-653.357254 a.u., freq(imag)=i291.50
C       -2.052440   -1.607816   -0.530299
H       -2.738163   -2.404071   -0.841867
C       -2.524719   -0.363135   -0.322379
H       -3.575952   -0.092300   -0.398387
O       -0.797845   -1.968157   -0.390097
N       -1.596980    0.651869    0.157464
C       -1.813896    0.846634    1.613988
H       -1.614075   -0.094834    2.129245
H       -1.148599    1.620832    2.010301
H       -2.853931    1.146582    1.817302
C       -1.863375    1.918523   -0.551124
H       -1.754234    1.761381   -1.626343
H       -2.890684    2.268118   -0.358320
H       -1.171163    2.702828   -0.230638
Ni       0.379189   -0.559840   -0.005787
C        1.907389    1.011849   -0.246418
C        1.509918    2.059800    0.791339
H        2.992078    1.088517   -0.317507
H        0.435132    2.173088    0.913177
H        1.914455    3.042155    0.502046
H        1.932386    1.814758    1.773368
C        1.411777    1.218288   -1.684540
H        0.329421    1.128065   -1.809344
H        1.693929    2.226991   -2.026253
H        1.883823    0.498534   -2.362469
C        1.619592   -1.898098    0.593658
C        2.543913   -0.830268    0.437626
H        1.599892   -2.702482   -0.136100
H        1.263339   -2.164765    1.588174
H        3.249017   -0.920653   -0.384901
H        2.968682   -0.369733    1.327960

35
Ni-K-c_046, G=-693.011316 a.u., freq(imag)=i243.39
C        2.415231   -0.178957   -0.797238
H        3.270569   -0.544847   -1.355521
C        2.108042    1.101786   -0.627750
H        2.721528    1.880535   -1.074304
O        1.588140   -1.149189   -0.255302
N        0.971881    1.491344    0.173262
C        0.525286    2.840389   -0.253455
H        0.268778    2.831304   -1.314419
H       -0.351259    3.144624    0.319755
H        1.320006    3.582495   -0.091847
C        2.287332   -2.353141    0.148358
H        2.805482   -2.775256   -0.717799
H        3.001730   -2.113922    0.940884
H        1.543835   -3.056244    0.512847
C        1.367463    1.540445    1.612652
H        0.509052    1.850195    2.214629
H        1.689664    0.549915    1.938381
H        2.185654    2.254749    1.775546
Ni      -0.353971   -0.505165    0.011687
C       -2.315852    0.279629   -0.256572
C       -1.882888    0.779361   -1.640543
H       -3.334046   -0.078788   -0.390138
H       -0.819709    1.018897   -1.745238
H       -2.436831    1.702208   -1.865660
H       -2.137047    0.045091   -2.410912
C       -2.365771    1.240483    0.929338
H       -1.395133    1.602796    1.265315
H       -2.969270    2.116608    0.651601
H       -2.858633    0.767593    1.784896
C       -0.918492   -2.298846    0.413549
C       -2.210150   -1.752929    0.231934
H       -0.565158   -2.491676    1.427821
H       -0.522561   -2.951708   -0.363163
H       -2.835483   -1.587274    1.104813
H       -2.749463   -2.037884   -0.666782

39
Ni-K-c_047, G=-999.062794 a.u., freq(imag)=i276.31
C        2.359361    1.107314    0.287700
H        3.417755    1.290850    0.480668
C        1.480062    2.096961    0.159600
H        1.816228    3.128526    0.247205
N        2.013258   -0.308801    0.183084
P       -0.260593    1.674862   -0.126129
C        2.929286   -0.885637   -0.850473
H        3.972661   -0.644350   -0.610013
H        2.822935   -1.968741   -0.878839
H        2.681064   -0.466253   -1.827041
C        2.317891   -0.937202    1.509039
H        2.154219   -2.013796    1.445425
H        3.362246   -0.751702    1.793916
H        1.660148   -0.512038    2.269594
C       -0.636481    2.458119   -1.761117
H       -1.700340    2.347294   -1.991043
H       -0.387809    3.524407   -1.753637
H       -0.060504    1.963863   -2.548625
C       -1.139688    2.784159    1.068368
H       -0.855808    3.828944    0.903876
H       -2.223301    2.696392    0.946312
H       -0.885194    2.506565    2.095447
Ni      -0.041586   -0.670615   -0.122370
C       -2.246582   -1.172654    0.292434
C       -3.033358   -0.159261   -0.536583
H       -2.852785   -2.074366    0.275433
H       -2.750103    0.875446   -0.341765
H       -4.101540   -0.254526   -0.295085
H       -2.932929   -0.341693   -1.611829
C       -2.033443   -0.869993    1.776443
H       -1.495683    0.060673    1.972935
H       -3.019814   -0.783348    2.257125
H       -1.506979   -1.686901    2.282320
C        0.311192   -2.436161   -0.838775
C       -1.088475   -2.610437   -0.690323
H        0.963097   -3.036939   -0.206975
H        0.703716   -2.211845   -1.831048
H       -1.397642   -3.354731    0.036603
H       -1.721720   -2.557081   -1.572134

31
Ni-K-c_048, G=-976.340154 a.u., freq(imag)=i272.11
C       -2.564552   -0.900533   -0.520012
H       -3.495968   -1.363682   -0.841820
C       -2.550769    0.416168   -0.281788
H       -3.446676    1.030058   -0.387600
N       -1.374788    1.097138    0.230168
C       -1.475524    1.165642    1.711172
H       -0.602844    1.678741    2.128256
H       -2.381191    1.709461    2.023659
H       -1.514860    0.149348    2.107267
C       -1.352745    2.462917   -0.328344
H       -0.488396    3.019696    0.039224
H       -1.302895    2.411180   -1.418669
H       -2.262562    3.020338   -0.051246
S       -1.197331   -1.975572   -0.334748
Ni       0.442913   -0.507443    0.014989
C        2.124661    0.776812   -0.430153
C        2.052800    1.924420    0.573712
H        3.183878    0.629560   -0.639672
H        1.047659    2.133533    0.936945
H        2.439964    2.849593    0.119499
H        2.677922    1.710410    1.448732
C        1.481027    0.991209   -1.808978
H        0.387040    1.034102   -1.806872
H        1.838547    1.945248   -2.229420
H        1.776220    0.194372   -2.499328
C        1.438835   -1.955160    0.832991
C        2.501645   -1.078447    0.474127
H        1.320126   -2.883965    0.280970
H        1.098917   -1.991996    1.867150
H        3.132095   -1.400331   -0.350334
H        3.040012   -0.556260    1.261998

35
Ni-K-c_049, G=-1016.022382 a.u., freq(imag)=i230.58
C        1.613912   -0.162511    1.070027
H        1.214472   -0.116594    2.077929
C        2.821369    0.451874    0.863754
H        3.232963    0.912742    1.759596
N        3.605761    0.629696   -0.217902
C        3.267494    0.130541   -1.546171
H        3.957364    0.569140   -2.270024
H        3.346027   -0.961668   -1.607095
H        2.249508    0.422857   -1.820292
C        4.935380    1.223430   -0.068823
H        5.060324    2.051749   -0.774616
H        5.060827    1.608129    0.945038
H        5.720133    0.480741   -0.258312
S        0.639964   -1.088339   -0.078959
C        0.518479   -2.731606    0.737497
H        0.127487   -2.632564    1.752089
H       -0.149093   -3.353158    0.136016
H        1.516617   -3.173769    0.758321
Ni      -1.368743   -0.151218    0.054792
C       -2.869782    1.267688    0.252731
C       -2.488334    2.288422   -0.815009
H       -3.924754    1.336304    0.509313
H       -1.436682    2.211009   -1.118146
H       -2.636547    3.302352   -0.420973
H       -3.106642    2.189658   -1.711806
C       -2.056412    1.372674    1.550467
H       -0.970947    1.096247    1.470961
H       -1.992633    2.430021    1.836896
H       -2.495097    0.805425    2.374496
C       -2.318054   -1.316413   -1.115134
C       -3.381711   -0.464433   -0.640656
H       -2.255097   -2.328550   -0.717552
H       -1.983178   -1.210049   -2.146364
H       -4.026606   -0.873485    0.134495
H       -3.917445    0.115140   -1.387585

27
Ni-K-c_050, G=-899.894175 a.u., freq(imag)=i185.36
C       -1.710347   -1.903304    0.402807
H       -2.117922   -2.893845    0.646426
C       -2.664371   -0.852250    0.140269
H       -3.697837   -1.183982    0.055370
O       -0.463800   -1.823986    0.392204
P       -2.235461    0.784976    0.079116
C       -3.840231    1.636520   -0.258169
H       -4.687608    0.953835   -0.356720
H       -4.035603    2.351217    0.550767
H       -3.736614    2.224936   -1.178596
Ni       0.850895   -0.534403    0.073422
C        2.424987    0.869247    0.250023
C        2.333983    0.128425    1.604564
H        3.489296    0.992627    0.054895
H        1.310993   -0.187310    1.937389
H        2.610302    0.841075    2.390609
H        3.000706   -0.735175    1.664951
C        1.726750    2.229942    0.242362
H        0.652251    2.155300    0.439546
H        2.162132    2.865216    1.023394
H        1.861231    2.745430   -0.713247
C        1.041448   -0.637760   -1.794230
C        2.288665    0.035570   -1.440566
H        0.278605   -0.065252   -2.321214
H        1.085461   -1.691453   -2.066753
H        2.468526    0.976415   -1.957387
H        3.168011   -0.606848   -1.431975

23
Ni-K-c_051, G=-916.831796 a.u., freq(imag)=i245.41
C       -2.622775    0.983939    0.000007
H       -3.472797    1.675695   -0.000010
C       -2.859141   -0.469393    0.000124
H       -3.885142   -0.835051    0.000182
O       -1.473922    1.442977   -0.000073
S       -1.577908   -1.480774    0.000164
Ni       0.183093    0.435753   -0.000047
C        1.993275   -0.746628    0.000041
C        1.663964   -1.442218   -1.325552
H        3.074306   -0.629688    0.000010
H        0.603586   -1.622021   -1.520900
H        2.154558   -2.426319   -1.318800
H        2.070281   -0.881632   -2.173055
C        1.664002   -1.441868    1.325827
H        0.603628   -1.621608    1.521260
H        2.154582   -2.425977    1.319315
H        2.070356   -0.881065    2.173169
C        1.102654    2.117034   -0.000303
C        2.267729    1.307274   -0.000250
H        0.788356    2.607156    0.920931
H        0.788268    2.606912   -0.921637
H        2.851581    1.266241    0.915236
H        2.851498    1.265993   -0.915779

23
Ni-K-c_052, G=-979.073195 a.u., freq(imag)=i244.03
C        2.941014    0.041788    0.175007
H        4.016024   -0.022597    0.083146
C        2.299527    1.187650    0.478890
H        2.957012    2.051303    0.640273
O        1.019862    1.446661    0.641477
Cl       2.120738   -1.491545   -0.111967
Ni      -0.439240    0.562080    0.041389
C       -2.234691   -0.506091    0.196004
C       -2.329297    0.362262    1.469226
H       -3.249267   -0.576587   -0.196584
H       -1.361501    0.586997    1.957220
H       -2.893134   -0.201431    2.225595
H       -2.847396    1.307987    1.287071
C       -1.694498   -1.915333    0.449109
H       -0.684767   -1.909850    0.872626
H       -2.350754   -2.439747    1.157665
H       -1.664316   -2.503065   -0.474302
C       -0.427386    0.668923   -1.831944
C       -1.764858    0.157625   -1.578797
H        0.317866   -0.003066   -2.254107
H       -0.316132    1.714400   -2.115736
H       -1.997557   -0.813399   -2.013725
H       -2.577662    0.872850   -1.701381

23
Ni-K-c_053, G=-618.702703 a.u., freq(imag)=i246.74
C        2.585068   -0.981277    0.000004
H        3.320789   -1.768871    0.000021
C        2.690312    0.354551   -0.000037
H        3.690755    0.798614   -0.000060
O        1.676303    1.195700   -0.000053
F        1.258963   -1.472869    0.000032
Ni      -0.019653    0.421895   -0.000013
C       -1.810389   -0.720840    0.000041
C       -1.469912   -1.447579    1.307988
H       -2.891889   -0.592143    0.000048
H       -0.407961   -1.672116    1.429630
H       -2.005468   -2.409005    1.327803
H       -1.803742   -0.868523    2.176196
C       -1.469939   -1.447665   -1.307865
H       -0.407991   -1.672212   -1.429513
H       -2.005497   -2.409091   -1.327607
H       -1.803786   -0.868665   -2.176104
C       -0.817524    2.146262   -0.000060
C       -1.992583    1.338044   -0.000023
H       -0.496694    2.632785   -0.918937
H       -0.496677    2.632843    0.918780
H       -2.586431    1.312255   -0.911193
H       -2.586414    1.312313    0.911160

27
Ni-K-c_054, G=-633.952535 a.u., freq(imag)=i254.96
C        1.887719   -1.713210   -0.044731
H        2.358515   -2.696581    0.066478
C        2.559842   -0.653077    0.445492
H        3.524507   -0.741010    0.941534
O        0.720175   -1.707127   -0.677113
O        2.005392    0.623458    0.412521
C        2.920339    1.622296   -0.012753
H        3.797461    1.662760    0.650294
H        3.265275    1.439851   -1.039882
H        2.397630    2.582012    0.034997
Ni      -0.563667   -0.506124   -0.220840
C       -1.672859    1.280200   -0.089253
C       -0.996032    1.532193   -1.452032
H       -2.687367    1.669140   -0.179552
H        0.039104    1.158528   -1.522723
H       -0.920295    2.619432   -1.602856
H       -1.574486    1.114817   -2.281692
C       -0.977196    1.958751    1.091794
H        0.046348    1.597923    1.235608
H       -0.927998    3.043360    0.916872
H       -1.532452    1.801481    2.023239
C       -1.814547   -1.602870    0.656453
C       -2.582247   -0.389337    0.463123
H       -1.475059   -1.853507    1.661250
H       -2.009655   -2.459359    0.013804
H       -2.942215    0.109520    1.361741
H       -3.331291   -0.417227   -0.327422

31
Ni-K-c_055, G=-939.999781 a.u., freq(imag)=i314.15
C       -1.696740    2.149706    0.356981
H       -2.162505    3.126133    0.548184
C       -2.477165    1.031092    0.269285
H       -3.557576    1.078714    0.366983
O       -0.400969    2.200344    0.234314
C       -2.163160   -1.113964   -1.682671
H       -1.902970   -0.404843   -2.474064
H       -1.707145   -2.081714   -1.917812
H       -3.252381   -1.234366   -1.666129
C       -2.186208   -1.750885    1.107833
H       -1.977390   -1.449701    2.138739
H       -3.269060   -1.877914    0.995349
H       -1.701295   -2.715543    0.920560
P       -1.552013   -0.447903   -0.055974
Ni       0.586247    0.591812   -0.025144
C        1.979738   -1.236683    0.115732
C        1.318334   -2.165325   -0.909889
H        3.038876   -1.483411    0.048973
H        0.256064   -2.318769   -0.718330
H        1.806780   -3.151643   -0.885721
H        1.418077   -1.781295   -1.931833
C        1.617163   -1.479941    1.585105
H        0.549984   -1.378642    1.793325
H        1.918241   -2.499603    1.873267
H        2.152481   -0.786660    2.244407
C        2.079345    1.747736   -0.400803
C        2.822891    0.532983   -0.405622
H        2.181376    2.433049    0.437183
H        1.793023    2.210632   -1.343897
H        3.556969    0.423253    0.389264
H        3.166299    0.149056   -1.365021

27
Ni-K-c_056, G=-956.946179 a.u., freq(imag)=i295.47
C       -2.669025    0.073379    0.644342
H       -3.647254   -0.236538    0.989983
C       -2.294134    1.371984    0.481199
H       -3.023808    2.163897    0.695527
O       -1.127706    1.797062    0.091274
S       -1.446796   -1.145127    0.293234
C       -1.825226   -1.608396   -1.455591
H       -1.822100   -0.716167   -2.084781
H       -1.067753   -2.316953   -1.801989
H       -2.807767   -2.085348   -1.488063
Ni       0.284390    0.545795   -0.058032
C        2.086659   -0.764433    0.286245
C        1.709398   -2.014522   -0.517537
H        3.171635   -0.709923    0.210060
H        0.722364   -2.404354   -0.265997
H        2.435607   -2.814375   -0.309243
H        1.739935   -1.827114   -1.597491
C        1.801507   -0.814139    1.793208
H        0.749924   -0.978708    2.039779
H        2.374190   -1.642645    2.238463
H        2.126437    0.108050    2.288536
C        1.326786    1.957798   -0.814593
C        2.390886    1.025336   -0.639345
H        1.254303    2.815715   -0.150667
H        0.891262    2.101592   -1.802728
H        3.141780    1.295387    0.099189
H        2.807595    0.548717   -1.525210

27
Ni-K-c_057, G=-1018.710217 a.u., freq(imag)=i202.27
C       -2.452705   -1.233875   -0.432937
H       -3.011765   -2.044944   -0.875430
C       -2.732299    0.062995   -0.572723
H       -3.597801    0.355125   -1.166417
O       -1.974160    1.046388   -0.049932
C       -2.584427    2.354513   -0.020688
H       -3.419065    2.366419    0.686093
H       -1.808941    3.044049    0.311598
H       -2.928439    2.638473   -1.020697
Cl      -1.097220   -1.790939    0.563082
Ni       0.672749   -0.438110    0.184308
C        2.094972    1.111158    0.142427
C        1.428385    1.236423    1.531089
H        3.143345    1.365569    0.289153
H        0.351760    0.949315    1.592174
H        1.404557    2.302503    1.788773
H        1.976806    0.703986    2.312037
C        1.479731    2.008524   -0.933458
H        0.421469    1.788343   -1.116148
H        1.544707    3.055293   -0.610789
H        2.014325    1.922577   -1.883903
C        1.706981   -1.540103   -0.934319
C        2.700626   -0.529577   -0.599748
H        1.299013   -1.554960   -1.945817
H        1.786559   -2.520219   -0.464232
H        3.147292   -0.019092   -1.450926
H        3.437640   -0.830853    0.143097

27
Ni-K-c_058, G=-658.340523 a.u., freq(imag)=i237.67
C        2.417800   -1.516066   -0.000357
H        3.046882   -2.392017   -0.000862
C        2.745277   -0.231687   -0.001594
H        3.782293    0.088079   -0.003285
O        1.770172    0.723392   -0.001129
C        2.252956    2.087536    0.000852
H        2.848243    2.275004   -0.897493
H        1.371482    2.726429   -0.000234
H        2.845130    2.273578    0.901546
F        1.059891   -1.836817    0.001786
Ni      -0.414289   -0.463041    0.000420
C       -1.819650    1.094519    0.000049
C       -1.224588    1.614489   -1.316861
H       -2.870194    1.376630    0.000312
H       -0.177113    1.339392   -1.495162
H       -1.263060    2.712307   -1.304181
H       -1.811175    1.271546   -2.173939
C       -1.224302    1.613835    1.317126
H       -0.176859    1.338425    1.495316
H       -1.262360    2.711670    1.304777
H       -1.810922    1.270807    2.174142
C       -1.712878   -1.835167   -0.001024
C       -2.617274   -0.721742   -0.000764
H       -1.577276   -2.404397    0.919561
H       -1.576482   -2.403316   -0.922160
H       -3.186742   -0.554989    0.910975
H       -3.186206   -0.554093   -0.912672

35
Ni-K-c_059, G=-979.649143 a.u., freq(imag)=i278.28
C       -2.208559    1.594147    0.049506
H       -2.866559    2.459641    0.070327
C       -2.615027    0.327911    0.138558
H       -3.676302    0.126374    0.260971
O       -0.866038    1.922236   -0.053778
C       -1.986907   -2.101252   -1.286306
H       -1.949630   -1.575022   -2.244480
H       -1.352779   -2.991171   -1.355049
H       -3.016533   -2.421430   -1.095795
C       -0.628196    3.177949   -0.746690
H       -0.946958    3.089724   -1.788777
H       -1.178977    3.976506   -0.241967
H        0.438928    3.372967   -0.692819
C       -1.709158   -1.983909    1.591524
H       -1.065142   -2.868216    1.611881
H       -1.495178   -1.378986    2.477329
H       -2.753585   -2.310499    1.627919
P       -1.374534   -0.994247    0.064408
Ni       0.563743    0.420787    0.122847
C        2.276131   -1.000683   -0.344680
C        1.956074   -0.746813   -1.821519
H        3.360445   -1.056803   -0.291514
H        0.885424   -0.702046   -2.049707
H        2.368630   -1.581980   -2.406230
H        2.431216    0.168689   -2.188838
C        1.775712   -2.315308    0.257212
H        0.771503   -2.580059   -0.076176
H        2.449726   -3.124222   -0.056166
H        1.782284   -2.299888    1.351884
C        1.754636    1.597467    1.043686
C        2.698800    0.534760    0.877994
H        1.241029    1.710792    2.000549
H        1.956146    2.531502    0.521742
H        2.918753   -0.098199    1.735021
H        3.578031    0.800476    0.298556

27
Ni-K-c_060, G=-956.940258 a.u., freq(imag)=i256.79
C       -2.278851   -1.383670   -0.310292
H       -2.924925   -2.182282   -0.668717
C       -2.668661   -0.132822   -0.589594
H       -3.585778    0.077461   -1.141421
O       -1.921407    0.978840   -0.267499
C       -2.698285    2.131790    0.028888
H       -3.290287    1.989705    0.942397
H       -1.999227    2.959073    0.172385
H       -3.376709    2.376647   -0.801301
S       -0.859817   -1.918441    0.598914
Ni       0.688110   -0.448745    0.163972
C        1.844957    1.297354    0.180197
C        1.171390    1.425658    1.559233
H        2.882179    1.609164    0.302100
H        0.141898    1.024962    1.607814
H        1.068289    2.495235    1.797932
H        1.760863    0.953425    2.350239
C        1.180266    2.122676   -0.920191
H        0.143753    1.817343   -1.097493
H        1.169740    3.184525   -0.633317
H        1.728450    2.044517   -1.865569
C        1.827393   -1.513073   -0.903779
C        2.666271   -0.373012   -0.609531
H        1.419457   -1.621712   -1.908054
H        2.013159   -2.453241   -0.388872
H        3.003144    0.225850   -1.453344
H        3.440348   -0.520874    0.141780

31
Ni-K-c_061, G=-996.608233 a.u., freq(imag)=i227.23
C       -2.161449   -0.822276   -1.069533
H       -2.634910   -1.436337   -1.826138
C       -2.444487    0.487242   -0.993040
H       -3.164831    0.933670   -1.678664
O       -1.875753    1.316718   -0.095545
C       -2.431657    2.645717   -0.030446
H       -3.458947    2.610406    0.344818
H       -1.805565    3.203910    0.665359
H       -2.406003    3.122688   -1.015697
S       -1.047120   -1.687030    0.019766
C       -1.868398   -1.511798    1.658352
H       -2.820425   -2.044776    1.619220
H       -1.215411   -1.984555    2.396205
H       -2.027174   -0.460461    1.899911
Ni       0.797107   -0.437477    0.101622
C        2.246152    1.031177    0.375573
C        1.503736    0.945613    1.719709
H        3.305164    1.148444    0.595669
H        0.424432    0.642645    1.663936
H        1.428542    1.958135    2.135193
H        2.007337    0.302055    2.444588
C        1.749501    2.143539   -0.545090
H        0.685411    2.041845   -0.787496
H        1.881588    3.113311   -0.047778
H        2.312514    2.176063   -1.482306
C        1.768914   -1.403217   -1.213428
C        2.802960   -0.533627   -0.697558
H        1.375366   -1.211103   -2.211818
H        1.780053   -2.452367   -0.922407
H        3.272993    0.136454   -1.413026
H        3.509158   -0.986157   -0.004113

27
Ni-K-c_062, G=-1222.853349 a.u., freq(imag)=i260.14
C       -2.820446   -0.855004    0.048739
H       -3.808695   -1.313917    0.087359
C       -2.724282    0.565220   -0.004081
H       -3.633126    1.161537   -0.026585
S       -1.517507   -1.894435    0.059014
P       -1.161823    1.216668   -0.005870
C       -1.308618    3.046833   -0.131314
H       -2.312646    3.380002    0.144073
H       -0.572941    3.527255    0.521083
H       -1.099482    3.361619   -1.161248
Ni       0.369916   -0.541195   -0.008559
C        2.283277    0.669620    0.077154
C        2.000733    1.278565    1.451338
H        3.345192    0.439111    0.084563
H        1.008042    1.721780    1.558734
H        2.737301    2.075627    1.631592
H        2.126768    0.544460    2.254326
C        2.071950    1.528466   -1.169053
H        1.090528    2.001490   -1.234918
H        2.822419    2.332515   -1.166184
H        2.226563    0.953402   -2.088051
C        1.287241   -2.253216   -0.191724
C        2.438578   -1.427499   -0.151299
H        0.963536   -2.664525   -1.147936
H        1.046797   -2.859688    0.681051
H        2.988252   -1.283760   -1.076929
H        3.050707   -1.480426    0.743978

31
Ni-K-c_063, G=-1324.749126 a.u., freq(imag)=i281.16
C        2.599647   -1.436215   -0.366714
H        3.387839   -2.154592   -0.560769
C        2.726064   -0.121850   -0.228819
H        3.727320    0.298278   -0.319129
P        1.300877    0.970969    0.110324
C        1.608634    2.381791   -1.045209
H        0.865553    3.167653   -0.878318
H        2.605098    2.806870   -0.887520
H        1.525959    2.042765   -2.081954
C        1.738113    1.679778    1.763679
H        1.004365    2.441916    2.043288
H        1.720498    0.890083    2.520174
H        2.731880    2.138428    1.748036
Cl       1.024066   -2.238911   -0.233033
Ni      -0.601996   -0.511149    0.074049
C       -2.352854    0.898037   -0.252966
C       -1.956242    1.018440   -1.726084
H       -3.440283    0.894703   -0.247070
H       -0.878638    1.071166   -1.903573
H       -2.394271    1.946645   -2.121781
H       -2.361792    0.192773   -2.319552
C       -1.958388    2.033873    0.691232
H       -0.923244    2.357718    0.581754
H       -2.596904    2.901598    0.473588
H       -2.124700    1.770749    1.740981
C       -1.782439   -1.931273    0.616979
C       -2.787627   -0.923916    0.509786
H       -1.402654   -2.194514    1.605902
H       -1.798657   -2.747410   -0.105033
H       -3.188226   -0.509365    1.431885
H       -3.534963   -1.098339   -0.258892

31
Ni-K-c_064, G=-1262.982453 a.u., freq(imag)=i307.30
C        2.496642   -1.427235   -0.428329
H        3.328689   -2.098129   -0.646830
C        2.707260   -0.098863   -0.312558
H        3.698000    0.336999   -0.428407
P        1.277654    0.910699    0.096361
C        1.546369    2.458616   -0.897708
H        0.795691    3.219739   -0.663245
H        2.539729    2.874776   -0.695109
H        1.479075    2.222521   -1.964059
C        1.629543    1.516422    1.819143
H        0.859249    2.217846    2.155196
H        1.634960    0.656217    2.494849
H        2.605902    2.011000    1.869444
S        0.956481   -2.235739   -0.242384
Ni      -0.532207   -0.564235    0.051574
C       -2.255214    0.926346   -0.247432
C       -1.892490    1.145656   -1.719353
H       -3.344097    0.894705   -0.235261
H       -0.827732    1.316517   -1.888848
H       -2.438382    2.022218   -2.104834
H       -2.190451    0.286329   -2.331148
C       -1.904227    2.056067    0.722913
H       -0.878572    2.411131    0.623467
H       -2.567686    2.917161    0.545558
H       -2.049514    1.749297    1.765629
C       -1.729356   -2.009273    0.593639
C       -2.691291   -0.965488    0.468308
H       -1.376113   -2.289582    1.584298
H       -1.749170   -2.818339   -0.132727
H       -3.111733   -0.542576    1.378801
H       -3.417959   -1.091407   -0.329866

35
Ni-K-c_065, G=-1302.641234 a.u., freq(imag)=i276.75
C        2.793266    0.338012    0.095367
H        3.867064    0.210122    0.216622
C        2.183000    1.524750    0.142703
H        2.773393    2.424924    0.312198
P        0.373933    1.648125   -0.071895
C        0.209249    2.562649   -1.674049
H       -0.843775    2.791900   -1.862989
H        0.775335    3.499447   -1.655341
H        0.579084    1.939072   -2.492982
C       -0.069753    2.932831    1.185343
H       -1.130024    3.191142    1.111697
H        0.123512    2.554063    2.193321
H        0.520076    3.842182    1.029388
S        1.902213   -1.153815   -0.323143
C        2.311333   -2.205563    1.128835
H        1.873687   -3.189029    0.948544
H        3.397885   -2.304108    1.188993
H        1.913122   -1.773896    2.048137
Ni      -0.331354   -0.624701   -0.194079
C       -2.510314   -0.366655    0.400760
C       -2.933464    0.883575   -0.367813
H       -3.396415   -0.995635    0.417807
H       -2.263913    1.732604   -0.230786
H       -3.928382    1.193517   -0.017291
H       -3.021096    0.691584   -1.442575
C       -2.107028   -0.208291    1.867784
H       -1.253067    0.452637    2.033681
H       -2.960529    0.218138    2.416488
H       -1.886518   -1.176963    2.329453
C       -0.626340   -2.395513   -0.959985
C       -1.981184   -2.080002   -0.666280
H       -0.161079   -3.202924   -0.396783
H       -0.269276   -2.286400   -1.984214
H       -2.453272   -2.697361    0.091429
H       -2.634881   -1.798991   -1.487830

23
Ni-K-c_066, G=-1302.037654 a.u., freq(imag)=i299.63
C       -2.451236   -1.419563   -0.000178
H       -3.114838   -2.283677   -0.000324
C       -3.039200   -0.219137    0.000164
H       -4.091319    0.027665    0.000311
S       -0.745287   -1.757812   -0.000431
Cl      -1.999560    1.228354    0.000423
Ni       0.171573    0.393190    0.000008
C        2.362128   -0.361448    0.000013
C        2.272006   -1.144835   -1.312417
H        3.367413    0.058198    0.000119
H        1.362496   -1.735726   -1.418660
H        3.133516   -1.828503   -1.364641
H        2.342705   -0.472165   -2.175510
C        2.271741   -1.144829    1.312428
H        1.362154   -1.735628    1.418533
H        3.133173   -1.828590    1.364757
H        2.342402   -0.472174    2.175536
C        0.746674    2.241156   -0.000059
C        2.044095    1.644490   -0.000024
H        0.391316    2.706328    0.919438
H        0.391268    2.706178   -0.919613
H        2.627752    1.758426    0.910438
H        2.627791    1.758310   -0.910473

27
Ni-K-c_067, G=-1279.924958 a.u., freq(imag)=i291.28
C       -2.731491    0.865471   -0.366281
C       -1.951616    1.949781   -0.184301
S       -1.971942   -0.738431   -0.385242
S       -0.233744    1.938709    0.067872
C       -2.422303   -1.361388    1.290427
H       -3.510002   -1.449054    1.347397
H       -1.971987   -2.348344    1.420978
H       -2.057229   -0.671990    2.053359
H       -3.799183    0.903024   -0.558642
H       -2.421350    2.933553   -0.198729
Ni       0.254161   -0.325244   -0.163450
C        2.516607    0.049357    0.201868
C        2.372622    0.581782    1.630404
H        3.408745   -0.574623    0.231820
H        1.596391    1.338251    1.746720
H        3.332791    1.027351    1.935747
H        2.161122   -0.233230    2.333711
C        2.788896    1.061400   -0.911922
H        2.035211    1.843863   -0.998452
H        3.760985    1.542090   -0.718829
H        2.867049    0.560025   -1.884413
C        0.511343   -2.221740   -0.543311
C        1.868786   -1.863131   -0.304295
H        0.188791   -2.390487   -1.569825
H        0.006982   -2.840037    0.199192
H        2.536600   -1.848959   -1.162049
H        2.322494   -2.258233    0.601009

27
Ni-K-c_068, G=-1341.709481 a.u., freq(imag)=i223.13
C       -2.310938    0.524666    0.891467
H       -2.581606    1.124404    1.755717
C       -2.859984   -0.678814    0.714133
H       -3.572908   -1.097219    1.415734
S       -1.188960    1.280957   -0.272766
C       -0.856087    2.870606    0.582532
H       -0.131678    3.410520   -0.029964
H       -1.785730    3.442071    0.625952
H       -0.452418    2.708854    1.583391
Cl      -2.506161   -1.709258   -0.634991
Ni       0.698732    0.093693   -0.147198
C        2.351372   -1.030337    0.453363
C        1.122745   -1.744535    1.039957
H        3.031734   -1.798228    0.090655
H        0.238388   -1.094174    1.284622
H        1.390069   -2.126174    2.032844
H        0.772224   -2.572104    0.419868
C        3.052520   -0.084766    1.425512
H        2.394857    0.714635    1.789198
H        3.389522   -0.649449    2.304003
H        3.933415    0.381741    0.975443
C        1.542184    0.801024   -1.695219
C        2.438973   -0.288538   -1.367807
H        1.895507    1.821976   -1.547502
H        0.856370    0.672827   -2.531811
H        3.478071   -0.018540   -1.197110
H        2.323075   -1.198296   -1.954027

29
Ni-K-c_069, G=-1157.067399 a.u., freq(imag)=i173.20
C        2.007970    0.651656   -0.533267
C        2.003350   -0.585465    0.104450
C        3.138662   -1.065648    0.749456
C        4.290569   -0.276261    0.746038
C        4.295218    0.966580    0.107483
C        3.149789    1.440139   -0.535318
H        3.122933   -2.033937    1.238388
H        5.183474   -0.639097    1.244121
H        5.194193    1.574205    0.107463
H        3.128216    2.400409   -1.039924
F        0.880003    1.093918   -1.141283
Cl       0.539975   -1.602842    0.051138
Ni      -1.263346   -0.233143   -0.032520
C       -2.956010    0.933317    0.487590
C       -1.715745    1.686790    1.026316
H       -3.641418    1.709372    0.148160
H       -0.861153    1.054054    1.382616
H       -2.014759    2.192250    1.951821
H       -1.330027    2.431325    0.326044
C       -3.633622    0.044130    1.533302
H       -2.977097   -0.751382    1.905903
H       -3.925951    0.653964    2.396538
H       -4.538718   -0.425457    1.137332
C       -2.186078   -0.988966   -1.480564
C       -3.053046    0.156930   -1.196654
H       -2.560691   -1.988379   -1.255723
H       -1.531811   -0.936819   -2.350885
H       -4.104321   -0.097746   -1.070561
H       -2.915141    1.009066   -1.861524

31
Ni-K-c_070, G=-1133.756124 a.u., freq(imag)=i233.44
C       -4.264156   -0.974861    0.124075
C       -4.814441    0.304889   -0.120401
C       -4.127457    1.484638   -0.310696
C       -2.945957   -1.371209    0.226008
C       -2.730035    1.681937   -0.302144
C       -1.722171   -0.638247    0.125241
C       -1.714331    0.773752   -0.112641
H       -4.989746   -1.774989    0.247964
H       -5.898931    0.357838   -0.161250
H       -4.719867    2.378008   -0.486798
H       -2.794758   -2.430934    0.414816
H       -2.382662    2.698772   -0.466932
F       -0.483457    1.330511   -0.161736
S       -0.288157   -1.562930    0.310193
Ni       1.587820   -0.398172    0.117634
C        3.221658    0.884273    0.315951
C        2.528736    0.923361    1.689980
H        4.293636    0.851574    0.499744
H        1.423006    0.746395    1.692101
H        2.600898    1.946434    2.079994
H        2.979570    0.235743    2.408957
C        2.868252    2.050398   -0.605290
H        1.798248    2.105327   -0.831097
H        3.148270    2.994661   -0.120561
H        3.411513    1.995062   -1.553201
C        2.369427   -1.486766   -1.227543
C        3.525491   -0.750900   -0.766177
H        1.953202   -1.248637   -2.206044
H        2.267276   -2.530192   -0.933541
H        4.044838   -0.147149   -1.506061
H        4.198056   -1.284390   -0.097477

29
Ni-K-c_071, G=-1095.281173 a.u., freq(imag)=i299.57
C        1.997918    0.655653   -0.000175
C        1.870850   -0.730820    0.000095
C        3.091588   -1.436526    0.000158
C        4.314668   -0.767403   -0.000040
C        4.372592    0.630447   -0.000308
C        3.183051    1.364465   -0.000378
H        3.058519   -2.521840    0.000367
H        5.235495   -1.344517    0.000015
H        5.327173    1.147325   -0.000462
H        3.170937    2.449760   -0.000582
F        0.805985    1.397508   -0.000245
S        0.291535   -1.508712    0.000345
Ni      -1.007498    0.434152    0.000001
C       -3.088222   -0.552116    0.000121
C       -2.866811   -1.314839    1.311318
H       -4.150269   -0.306219    0.000151
H       -1.868817   -1.741849    1.413939
H       -3.598484   -2.135721    1.358305
H       -3.051308   -0.668323    2.177423
C       -2.866843   -1.315078   -1.310945
H       -1.868831   -1.742063   -1.413509
H       -3.598471   -2.136009   -1.357751
H       -3.051396   -0.668740   -2.177171
C       -1.809218    2.162153   -0.000255
C       -3.041857    1.432141   -0.000120
H       -1.492398    2.656181   -0.919926
H       -1.492374    2.656468    0.919253
H       -3.637306    1.496211   -0.908623
H       -3.637248    1.496448    0.908406

33
Ni-K-c_072, G=-1134.943097 a.u., freq(imag)=i258.89
C        1.924902    0.807977   -0.140904
C        1.932100   -0.555439    0.134229
C        3.133796   -1.128268    0.568939
C        4.274668   -0.334276    0.699766
C        4.224556    1.031258    0.405781
C        3.032357    1.625307   -0.020591
H        3.165720   -2.187432    0.804855
H        5.203677   -0.782481    1.036593
H        5.113831    1.644263    0.511895
H        2.963739    2.683074   -0.250561
F        0.728463    1.374834   -0.554344
S        0.425658   -1.503563   -0.045056
C        0.533229   -2.037376   -1.806913
H        1.399152   -2.690837   -1.926779
H       -0.377965   -2.600055   -2.024308
H        0.608695   -1.175986   -2.472533
Ni      -1.154246    0.426449   -0.139708
C       -3.068137   -0.284647    0.704367
C       -2.383946   -0.392930    2.073756
H       -4.099373   -0.009703    0.918880
H       -1.333337   -0.698329    2.044519
H       -2.913421   -1.162730    2.652490
H       -2.457055    0.545550    2.631930
C       -3.154480   -1.555159   -0.147375
H       -2.196715   -2.050316   -0.317663
H       -3.794685   -2.275212    0.380519
H       -3.620986   -1.357874   -1.117867
C       -1.954103    2.014824   -0.759202
C       -3.152274    1.457368   -0.199997
H       -1.821599    2.005145   -1.843219
H       -1.476004    2.848876   -0.244228
H       -3.918633    1.139169   -0.903696
H       -3.548854    1.975993    0.669839

35
Ni-K-c_073, G=-1190.510471 a.u., freq(imag)=i260.94
C       -4.647837    0.294120    0.491045
C       -4.189267   -0.986984    0.599360
C       -2.907280   -1.482247    0.211546
C       -3.936672    1.407598   -0.051882
C       -1.785779   -0.795459   -0.146122
C       -2.613995    1.547327   -0.361269
C       -1.486455    0.631964   -0.200953
H       -5.676365    0.482946    0.786008
H       -4.878100   -1.739405    0.973016
H       -2.811282   -2.564690    0.224345
H       -4.545156    2.289995   -0.237578
H       -2.348414    2.510052   -0.781465
N       -0.234657    1.034228   -0.201410
C       -0.028860    2.486805   -0.284642
H       -0.624354    3.027834    0.460522
H        1.014135    2.725428   -0.109461
H       -0.289365    2.868904   -1.281083
Cl      -0.400291   -1.812912   -0.579786
Ni       1.391924   -0.422975   -0.044116
C        3.069957    0.860720    0.302586
C        2.504750    1.528046    1.564037
H        4.137027    0.784357    0.498816
H        1.417674    1.540787    1.650200
H        2.860576    2.567929    1.607360
H        2.896383    1.019793    2.451406
C        2.989539    1.504366   -1.089874
H        2.007139    1.495604   -1.566202
H        3.317088    2.551985   -1.019775
H        3.683126    0.995971   -1.767569
C        2.394516   -2.085819    0.146071
C        3.463201   -1.195523    0.387980
H        2.360323   -2.611820   -0.808134
H        1.946322   -2.610998    0.988883
H        4.223341   -1.099046   -0.381855
H        3.828688   -1.101898    1.406733

35
Ni-K-c_074, G=-830.157719 a.u., freq(imag)=i275.34
C        4.696023    0.020608   -0.000294
C        4.177941   -1.243393   -0.000152
C        2.799826   -1.610330   -0.000004
C        3.972590    1.252815   -0.000323
C        1.706326   -0.809587    0.000017
C        2.628713    1.512858   -0.000238
C        1.480233    0.622558   -0.000095
H        5.778556    0.111192   -0.000393
H        4.877230   -2.074327   -0.000147
H        2.577833   -2.674464    0.000109
H        4.601454    2.140247   -0.000432
H        2.377901    2.565942   -0.000291
N        0.226793    1.030530   -0.000050
C       -0.001732    2.478392   -0.000141
H        0.426250    2.957414   -0.890566
H       -1.069208    2.681556   -0.000080
H        0.426376    2.957545    0.890153
F        0.513163   -1.508600    0.000182
Ni      -1.279449   -0.474037    0.000111
C       -3.181824    0.564629    0.000122
C       -2.895313    1.264468   -1.336915
H       -4.259637    0.411945    0.000197
H       -1.840470    1.400938   -1.582830
H       -3.365475    2.258024   -1.321330
H       -3.353766    0.702914   -2.157363
C       -2.895168    1.264555    1.337084
H       -1.840299    1.401065    1.582872
H       -3.365348    2.258102    1.321488
H       -3.353518    0.703047    2.157620
C       -2.104638   -2.188877    0.000118
C       -3.316997   -1.442668    0.000158
H       -1.789071   -2.680925    0.921415
H       -1.789095   -2.680914   -0.921193
H       -3.908492   -1.459367    0.912354
H       -3.908550   -1.459388   -0.912000

43
Ni-K-c_075, G=-864.824592 a.u., freq(imag)=i231.39
C       -3.720508    0.675054   -1.177424
C       -2.552832    1.255269   -0.584353
C       -1.528021    0.661363    0.098887
C       -4.264356   -0.554823   -0.943758
C       -1.346147   -0.782083    0.295490
C       -3.749504   -1.548545   -0.055812
C       -2.506400   -1.639779    0.498384
H       -4.278667    1.344842   -1.826640
H       -2.491034    2.326094   -0.732998
H       -5.213335   -0.781369   -1.421998
H       -4.433428   -2.359582    0.185280
C        0.084905   -2.622140    0.715867
H       -0.504133   -3.267109    0.053085
H        1.130120   -2.890952    0.604189
H       -0.204635   -2.840874    1.753065
H       -2.333808   -2.501632    1.134849
C       -0.509496    2.886361    0.378882
H       -0.495219    3.082924   -0.692957
H       -1.423302    3.305065    0.817293
H        0.343472    3.381466    0.839961
C       -0.345680    1.277103    2.146325
H       -0.279880    0.227099    2.420437
H        0.548007    1.793319    2.501789
H       -1.232477    1.726528    2.609216
N       -0.109283   -1.200674    0.407481
N       -0.416989    1.430671    0.649588
Ni       1.246956    0.350209   -0.060428
C        2.902237   -0.970795   -0.473060
C        2.279247   -1.898622   -1.522605
H        3.916055   -0.821012   -0.837482
H        1.203322   -2.046776   -1.449418
H        2.765531   -2.884365   -1.466998
H        2.484108   -1.503224   -2.523758
C        3.108258   -1.388286    0.990698
H        2.212107   -1.412811    1.612761
H        3.563730   -2.389845    1.021430
H        3.817162   -0.703981    1.469932
C        2.102915    1.994858   -0.691595
C        3.150865    1.121822   -1.009191
H        2.231787    2.666122    0.154915
H        1.459788    2.355937   -1.492553
H        4.047830    1.152811   -0.398816
H        3.303121    0.824958   -2.042477

33
Ni-K-c_076, G=-766.875792 a.u., freq(imag)=i252.60
C       -4.144301   -0.827754   -0.000198
C       -3.004318   -1.567887   -0.000190
C       -1.733472   -0.889030   -0.000109
C       -1.696965    0.611357   -0.000037
C       -2.960195    1.328632   -0.000051
C       -4.121430    0.627355   -0.000128
H       -5.110849   -1.323101   -0.000258
H       -3.005874   -2.652455   -0.000241
H       -2.969205    2.411988    0.000000
H       -5.071336    1.153052   -0.000139
O       -0.643459   -1.502948   -0.000096
N       -0.495271    1.108251    0.000033
C       -0.356001    2.567018    0.000108
H        0.696377    2.837981    0.000174
H       -0.826816    3.002543   -0.889286
H       -0.826910    3.002464    0.889490
Ni       1.007845   -0.514359    0.000014
C        2.802587    0.637391    0.000140
C        2.501587    1.326816    1.338840
H        3.881350    0.499081    0.000178
H        1.444279    1.425960    1.595198
H        2.935862    2.337135    1.324822
H        2.984257    0.781333    2.156138
C        2.501694    1.326954   -1.338513
H        1.444408    1.426121   -1.594947
H        2.935966    2.337272   -1.324355
H        2.984432    0.781556   -2.155827
C        1.890389   -2.225128   -0.000039
C        3.065938   -1.440963    0.000044
H        1.563616   -2.706939   -0.920735
H        1.563549   -2.707032    0.920585
H        3.649389   -1.393783   -0.915297
H        3.649321   -1.393876    0.915433

35
Ni-K-c_077, G=-805.780571 a.u., freq(imag)=i297.09
C       -4.072572   -1.230592   -0.000130
C       -2.732218   -1.614247   -0.000112
C       -1.543830   -0.856678   -0.000064
C       -4.625212    0.044313   -0.000105
C       -1.422221    0.617094   -0.000018
C       -3.912125    1.249539   -0.000055
C       -2.547159    1.498017   -0.000018
H       -4.782074   -2.056863   -0.000169
H       -2.532972   -2.683179   -0.000139
H       -5.709740    0.116174   -0.000126
H       -4.527137    2.148911   -0.000042
O       -0.434602   -1.509450   -0.000060
N       -0.155036    1.034895    0.000023
H       -2.300753    2.552869    0.000018
C        0.054058    2.476551    0.000067
H       -0.385107    2.957952   -0.887475
H       -0.385143    2.957902    0.887618
H        1.117068    2.704582    0.000096
Ni       1.175253   -0.536243    0.000010
C        3.059971    0.595412    0.000087
C        2.825760    1.314374    1.339383
H        4.135597    0.418312    0.000107
H        1.781125    1.468027    1.608518
H        3.326705    2.295315    1.330081
H        3.283579    0.729788    2.146706
C        2.825822    1.314437   -1.339185
H        1.781199    1.468107   -1.608361
H        3.326771    2.295375   -1.329815
H        3.283675    0.729887   -2.146515
C        2.055483   -2.260590    0.000005
C        3.224265   -1.463425    0.000049
H        1.733829   -2.746229   -0.919068
H        1.733777   -2.746259    0.919045
H        3.817250   -1.434852   -0.911453
H        3.817204   -1.434888    0.911582

39
Ni-K-c_078, G=-845.414786 a.u., freq(imag)=i262.72
C        3.963618    0.898666    0.726858
C        2.686194    1.371138    0.305384
C        1.597954    0.673160   -0.136795
C        4.473724   -0.364922    0.618468
C        1.378429   -0.772692   -0.231505
C        3.820645   -1.497046    0.051406
C        2.515885   -1.668409   -0.323939
H        4.614951    1.661679    1.144513
H        2.564939    2.447680    0.370723
H        5.496042   -0.519087    0.951905
H        4.455147   -2.369530   -0.088739
O        0.462099    1.347073   -0.549339
N        0.127793   -1.166363   -0.334285
H        2.285523   -2.644236   -0.734748
C       -0.105486   -2.597983   -0.545273
H       -1.171050   -2.806369   -0.530322
H        0.279696   -2.921396   -1.521637
H        0.367619   -3.211494    0.231793
C        0.589389    2.696996   -1.056869
H        1.504145    2.767342   -1.648825
H       -0.277469    2.862444   -1.692968
H        0.601087    3.419580   -0.236895
Ni      -1.258177    0.397715   -0.029387
C       -3.050173   -0.771615    0.314748
C       -2.525345   -1.669399    1.441865
H       -4.094239   -0.608181    0.573761
H       -1.448590   -1.831017    1.454491
H       -3.017371   -2.650676    1.373983
H       -2.803409   -1.241215    2.410952
C       -3.106588   -1.240407   -1.147741
H       -2.146960   -1.317701   -1.662258
H       -3.586065   -2.229736   -1.184592
H       -3.735987   -0.558533   -1.729539
C       -2.069187    2.076546    0.470440
C       -3.197274    1.266979    0.734835
H       -2.106143    2.732378   -0.398301
H       -1.470707    2.439243    1.307347
H       -4.047635    1.367516    0.066629
H       -3.456630    1.057174    1.768968

43
Ni-K-c_079, G=-1151.462625 a.u., freq(imag)=i181.75
C       -3.868104    0.375242   -1.287391
C       -2.723910    1.042759   -0.740523
C       -1.670144    0.531382   -0.036627
C       -4.331481   -0.865627   -0.957676
C       -1.398969   -0.870776    0.295039
C       -3.766809   -1.759608    0.008846
C       -2.526740   -1.757939    0.575740
H       -4.468081    0.964881   -1.976027
H       -2.701903    2.111027   -0.941860
H       -5.267457   -1.184649   -1.408800
H       -4.420653   -2.572616    0.318101
C        0.081121   -2.594546    0.955074
H       -0.478390   -3.332066    0.367666
H        1.132842   -2.848353    0.890761
H       -0.220705   -2.691887    2.007095
H       -2.336726   -2.545357    1.297401
C       -0.579840    3.277653   -0.035251
H       -0.593759    3.339320   -1.126975
H       -1.527280    3.656571    0.361267
H        0.224401    3.923107    0.331352
C       -0.448489    1.664550    2.361373
H       -0.379069    0.665372    2.797627
H        0.365710    2.273711    2.766796
H       -1.405645    2.119274    2.635273
N       -0.143583   -1.224614    0.471891
P       -0.260082    1.556594    0.526321
Ni       1.412681    0.231088   -0.124510
C        2.939277   -1.202948   -0.467675
C        2.244785   -2.194772   -1.406514
H        3.934714   -1.092486   -0.890600
H        1.171165   -2.310991   -1.267069
H        2.711866   -3.186207   -1.298967
H        2.403751   -1.883006   -2.444968
C        3.181663   -1.505361    1.017724
H        2.318313   -1.377357    1.676914
H        3.535325   -2.541226    1.136903
H        3.973842   -0.852547    1.400294
C        2.269051    1.898448   -0.829701
C        3.233985    0.924271   -1.122300
H        2.461250    2.602550   -0.022808
H        1.631521    2.267789   -1.630209
H        4.143001    0.909129   -0.530806
H        3.330842    0.562564   -2.140961

33
Ni-K-c_080, G=-1089.837105 a.u., freq(imag)=i182.15
C       -1.917743   -0.820090   -0.000153
C       -1.689564    0.648347   -0.000004
C       -2.870920    1.502594    0.000031
C       -4.115488    0.960691   -0.000078
C       -4.315462   -0.468938   -0.000230
C       -3.254674   -1.327077   -0.000265
H       -2.755932    2.578034    0.000144
H       -4.986482    1.608848   -0.000052
H       -5.329245   -0.857624   -0.000315
H       -3.398735   -2.402291   -0.000377
N       -0.450505    1.077143    0.000085
C       -0.278093    2.537428    0.000229
H       -0.737694    2.983335    0.890048
H        0.773838    2.793142    0.000287
H       -0.737638    2.983505   -0.889533
S       -0.611335   -1.858145   -0.000186
Ni       1.154356   -0.446549    0.000011
C        2.766592    0.905793    0.000177
C        2.468084    1.562358    1.354115
H        3.842822    0.756975    0.000196
H        1.421926    1.567414    1.667379
H        2.817497    2.606147    1.340645
H        3.034001    1.048893    2.138245
C        2.468166    1.562588   -1.353667
H        1.422026    1.567707   -1.666990
H        2.817589    2.606370   -1.340002
H        3.034122    1.049248   -2.137852
C        2.167488   -2.187255   -0.000094
C        3.242757   -1.299388    0.000015
H        1.891094   -2.694026   -0.923045
H        1.891026   -2.694173    0.922756
H        3.792954   -1.134986   -0.920667
H        3.792890   -1.135133    0.920761

35
Ni-K-c_081, G=-1128.744223 a.u., freq(imag)=i262.49
C       -4.715536    0.354555    0.108276
C       -4.281123   -0.948204    0.250872
C       -2.973167   -1.452345    0.161497
C       -3.893285    1.462572   -0.163338
C       -1.733065   -0.833845   -0.008786
C       -2.519355    1.566380   -0.246557
C       -1.453883    0.608268   -0.069622
H       -5.784133    0.540861    0.179051
H       -5.048011   -1.699748    0.429950
H       -2.904597   -2.534398    0.249750
H       -4.422417    2.399809   -0.331210
H       -2.189252    2.567131   -0.491186
N       -0.175878    0.986428   -0.010742
C        0.040586    2.434817    0.002057
H       -0.558814    2.927429    0.780369
H        1.079917    2.662202    0.202335
H       -0.212046    2.902212   -0.961964
S       -0.367657   -1.886750   -0.120693
Ni       1.331761   -0.467804   -0.033760
C        3.032745    0.882698    0.131428
C        2.690923    1.469847    1.512353
H        4.113358    0.756038    0.186521
H        1.632537    1.477801    1.774579
H        3.074489    2.499869    1.597098
H        3.201443    0.877693    2.281797
C        2.847701    1.670165   -1.176792
H        1.829584    1.713407   -1.562726
H        3.213013    2.703521   -1.060093
H        3.460932    1.203294   -1.957465
C        2.379452   -2.162926   -0.136575
C        3.422659   -1.226259   -0.029362
H        2.162569   -2.608914   -1.104224
H        2.120731   -2.768827    0.728025
H        4.021423   -1.018476   -0.911878
H        3.965703   -1.173742    0.910117

39
Ni-K-c_082, G=-1168.400432 a.u., freq(imag)=i233.89
C       -4.430124    0.491976   -0.890407
C       -3.929113   -0.744779   -1.174944
C       -2.728761   -1.328802   -0.656599
C       -3.856459    1.466085   -0.010316
C       -1.675876   -0.736064   -0.018310
C       -2.596780    1.543581    0.505632
C       -1.439404    0.681411    0.266849
H       -5.398922    0.746736   -1.312009
H       -4.530116   -1.397662   -1.802289
H       -2.639372   -2.401231   -0.815038
H       -4.524168    2.278186    0.269758
H       -2.412690    2.390415    1.158045
N       -0.200149    1.087918    0.417167
C       -0.017410    2.495783    0.795905
H       -0.337327    2.667835    1.832875
H        1.030719    2.766757    0.730018
H       -0.581652    3.174794    0.145409
S       -0.310479   -1.814316    0.434151
C       -0.357313   -1.727823    2.271302
H        0.500741   -2.300715    2.630791
H       -0.282846   -0.694078    2.610537
H       -1.280319   -2.192937    2.623123
Ni       1.365372   -0.365422   -0.116699
C        2.947655    1.035280   -0.414385
C        3.067752    1.369612    1.079864
H        3.978397    0.970818   -0.754647
H        2.151313    1.272523    1.666898
H        3.425999    2.403911    1.194695
H        3.818824    0.719629    1.541511
C        2.278617    1.976302   -1.422468
H        1.191995    2.032398   -1.369905
H        2.679420    2.992777   -1.290998
H        2.538604    1.663110   -2.439521
C        2.287913   -1.967256   -0.813447
C        3.294970   -1.013450   -1.037060
H        1.679772   -2.308029   -1.650224
H        2.415542   -2.689945   -0.009025
H        3.467240   -0.659523   -2.049023
H        4.173130   -1.041461   -0.399688

33
Ni-K-c_083, G=-1152.041216 a.u., freq(imag)=i295.73
C       -2.047272   -0.709690    0.000186
C       -1.640165    0.646542   -0.000090
C       -2.754153    1.546675   -0.000422
C       -4.072689    1.103093   -0.000472
C       -4.396440   -0.256105   -0.000193
C       -3.348330   -1.179151    0.000146
H       -2.573165    2.613560   -0.000667
H       -4.868314    1.844836   -0.000743
H       -5.427621   -0.593934   -0.000235
H       -3.538125   -2.248512    0.000382
N       -0.322621    1.007767   -0.000032
C       -0.145759    2.453536   -0.000144
H       -0.597377    2.931842    0.885908
H        0.906408    2.722618    0.000098
H       -0.596932    2.931678   -0.886515
Cl      -0.716251   -1.894391    0.000665
Ni       1.089584   -0.458128    0.000040
C        2.872082    0.829757   -0.000052
C        2.594217    1.508254    1.350429
H        3.955513    0.715086   -0.000059
H        1.544976    1.571510    1.632841
H        3.015159    2.525770    1.343001
H        3.115120    0.953805    2.140749
C        2.594190    1.508369   -1.350467
H        1.544953    1.571530   -1.632906
H        3.015008    2.525935   -1.342918
H        3.115188    0.954067   -2.140827
C        2.127508   -2.132493   -0.000166
C        3.209763   -1.225986   -0.000295
H        1.886642   -2.661420   -0.921126
H        1.886995   -2.661572    0.920800
H        3.791914   -1.137823   -0.913799
H        3.792185   -1.137921    0.913042

41
Ni-K-c_084, G=-826.354734 a.u., freq(imag)=i263.40
C       -3.052581   -1.019300   -0.594305
C       -1.824333   -0.690468   -0.015444
C       -1.546428    0.674546    0.325445
C       -2.576271    1.614354    0.106321
C       -3.799304    1.261312   -0.465609
C       -4.038879   -0.056783   -0.836120
H       -3.262408   -2.052774   -0.849405
H       -2.404697    2.654101    0.360743
H       -4.553832    2.026981   -0.630131
H       -4.982480   -0.348567   -1.289051
C       -0.245409    2.333458    1.507417
H        0.716276    2.441445    2.019761
H       -0.342394    3.181453    0.806848
H       -1.038352    2.445693    2.263077
C       -0.685506   -1.961453    1.698162
H        0.185986   -2.608391    1.860262
H       -0.526806   -1.017588    2.222066
H       -1.572198   -2.466942    2.119399
N       -0.309339    1.019974    0.874043
N       -0.834879   -1.696072    0.261016
C       -0.973695   -2.942204   -0.481603
H       -0.078933   -3.554013   -0.318086
H       -1.844585   -3.549194   -0.173452
H       -1.060345   -2.732846   -1.551845
Ni       1.243771    0.541810   -0.005589
C        3.105484   -0.421906   -0.260518
C        2.604770   -1.787752   -0.724853
H        4.111654   -0.261013   -0.648445
H        1.572708   -1.972491   -0.409680
H        3.237686   -2.584116   -0.306090
H        2.643227   -1.873580   -1.816699
C        3.198666   -0.270290    1.268531
H        2.237198   -0.392462    1.793534
H        3.853437   -1.062372    1.663226
H        3.626912    0.694575    1.558269
C        1.302283    1.635426   -1.539708
C        2.626301    1.049081   -1.537630
H        1.194878    2.681359   -1.255355
H        0.574990    1.290756   -2.274535
H        3.444087    1.711940   -1.257897
H        2.881342    0.401923   -2.375941

35
Ni-K-c_085, G=-805.780571 a.u., freq(imag)=i297.09
C       -4.072572   -1.230592   -0.000130
C       -2.732218   -1.614247   -0.000112
C       -1.543830   -0.856678   -0.000064
C       -4.625212    0.044313   -0.000105
C       -1.422221    0.617094   -0.000018
C       -3.912125    1.249539   -0.000055
C       -2.547159    1.498017   -0.000018
H       -4.782074   -2.056863   -0.000169
H       -2.532972   -2.683179   -0.000139
H       -5.709740    0.116174   -0.000126
H       -4.527137    2.148911   -0.000042
O       -0.434602   -1.509450   -0.000060
N       -0.155036    1.034895    0.000022
C        0.054058    2.476551    0.000067
H       -0.385143    2.957902    0.887618
H        1.117068    2.704582    0.000095
H       -0.385107    2.957952   -0.887475
H       -2.300753    2.552869    0.000018
Ni       1.175253   -0.536243    0.000010
C        3.059971    0.595412    0.000087
C        2.825760    1.314374    1.339383
H        4.135597    0.418312    0.000107
H        1.781125    1.468028    1.608518
H        3.326705    2.295315    1.330080
H        3.283580    0.729789    2.146706
C        2.825822    1.314436   -1.339186
H        1.781199    1.468107   -1.608361
H        3.326771    2.295375   -1.329816
H        3.283675    0.729887   -2.146516
C        2.055483   -2.260590    0.000006
C        3.224265   -1.463425    0.000049
H        1.733829   -2.746229   -0.919068
H        1.733777   -2.746259    0.919045
H        3.817250   -1.434853   -0.911453
H        3.817204   -1.434888    0.911583

37
Ni-K-c_086, G=-806.931213 a.u., freq(imag)=i294.18
C       -3.179595    1.024434    0.174088
C       -1.885608    0.566060    0.004231
C       -1.530579   -0.805339   -0.065992
C       -2.623265   -1.708463    0.028149
C       -3.934349   -1.258457    0.197821
C       -4.230430    0.098802    0.277662
H       -3.392596    2.086329    0.232024
H       -2.441682   -2.774481   -0.030947
H       -4.734465   -1.991896    0.269420
H       -5.248920    0.447887    0.415836
C        0.006635   -2.556233   -0.401775
H        1.058245   -2.776511   -0.575039
H       -0.302892   -3.150474    0.477543
H       -0.553927   -2.955057   -1.264530
C       -1.064675    2.780337   -0.473744
H       -0.133104    3.253216   -0.770819
H       -1.774484    2.801668   -1.306740
H       -1.488482    3.312844    0.385062
N       -0.212403   -1.131538   -0.229959
O       -0.774490    1.423955   -0.128342
Ni       0.997367    0.438784   -0.015801
C        2.881811   -0.728229    0.144666
C        2.865648   -1.236345   -1.304875
H        3.937325   -0.527855    0.327718
H        1.875167   -1.349556   -1.743446
H        3.383833   -2.206478   -1.361404
H        3.427282   -0.537697   -1.937694
C        2.494818   -1.620933    1.331922
H        1.434331   -1.840842    1.417576
H        3.049293   -2.570501    1.266835
H        2.808722   -1.133447    2.263460
C        1.900242    2.153005    0.231925
C        3.030761    1.335118    0.437083
H        1.409477    2.608933    1.090996
H        1.846680    2.716654   -0.699178
H        3.395619    1.196059    1.451796
H        3.812564    1.371852   -0.316549

41
Ni-K-c_087, G=-1112.983043 a.u., freq(imag)=i295.64
C       -2.878782   -1.359262   -0.583776
C       -1.776656   -0.652766   -0.112756
C       -1.803668    0.766023    0.049276
C       -3.016577    1.420956   -0.286292
C       -4.110035    0.696550   -0.761191
C       -4.061015   -0.689998   -0.921465
H       -2.827080   -2.440930   -0.689716
H       -3.096132    2.498586   -0.195007
H       -5.019728    1.234486   -1.020783
H       -4.918098   -1.238324   -1.300771
C       -0.866275    2.734876    1.030288
H       -0.057021    3.014653    1.710135
H       -0.898060    3.490093    0.222820
H       -1.805373    2.829112    1.595336
C       -0.413686   -1.664600    2.242002
H        0.497598   -2.097091    2.669561
H       -0.617131   -0.712448    2.738704
H       -1.252167   -2.348141    2.412501
N       -0.682876    1.370246    0.572944
C       -0.100822   -3.036785   -0.264589
H        0.837394   -3.519084    0.027490
H       -0.932088   -3.647536    0.104513
H       -0.149837   -3.006479   -1.356901
P       -0.185812   -1.320568    0.433011
Ni       1.050851    0.626680    0.039426
C        3.047170   -0.377352   -0.529590
C        2.620804   -1.158361   -1.773586
H        4.056155   -0.034929   -0.758362
H        1.665827   -1.670791   -1.664321
H        3.383439   -1.915887   -2.016211
H        2.539880   -0.495840   -2.643685
C        3.227847   -1.180954    0.764695
H        2.385441   -1.837085    0.989876
H        4.128248   -1.810870    0.684080
H        3.372740   -0.523738    1.630499
C        1.729151    2.412544   -0.321933
C        2.914118    1.700374   -0.632572
H        1.703547    2.980746    0.603338
H        1.115424    2.808972   -1.128729
H        3.745351    1.804908    0.060497
H        3.215712    1.639922   -1.675615

35
Ni-K-c_088, G=-1128.744223 a.u., freq(imag)=i262.49
C       -3.893285    1.462572   -0.163338
C       -4.715536    0.354555    0.108276
C       -4.281123   -0.948204    0.250872
C       -2.519355    1.566380   -0.246557
C       -2.973167   -1.452345    0.161497
C       -1.453883    0.608268   -0.069622
C       -1.733065   -0.833846   -0.008786
H       -4.422417    2.399809   -0.331210
H       -5.784133    0.540861    0.179051
H       -5.048011   -1.699748    0.429950
H       -2.189252    2.567131   -0.491186
H       -2.904597   -2.534398    0.249750
S       -0.367657   -1.886750   -0.120693
N       -0.175878    0.986428   -0.010742
C        0.040586    2.434817    0.002057
H       -0.558814    2.927429    0.780369
H        1.079917    2.662202    0.202335
H       -0.212045    2.902212   -0.961964
Ni       1.331761   -0.467804   -0.033760
C        3.032745    0.882698    0.131428
C        2.690923    1.469848    1.512353
H        4.113358    0.756038    0.186522
H        1.632536    1.477801    1.774579
H        3.074489    2.499869    1.597098
H        3.201442    0.877693    2.281797
C        2.847701    1.670165   -1.176792
H        1.829584    1.713407   -1.562726
H        3.213013    2.703521   -1.060093
H        3.460932    1.203294   -1.957465
C        2.379452   -2.162926   -0.136575
C        3.422659   -1.226259   -0.029362
H        2.162569   -2.608914   -1.104224
H        2.120731   -2.768827    0.728025
H        4.021423   -1.018476   -0.911877
H        3.965703   -1.173742    0.910117

37
Ni-K-c_089, G=-1129.926753 a.u., freq(imag)=i275.02
C       -1.975191   -0.553817   -0.180640
C       -1.572358    0.800719    0.017665
C       -2.651201    1.741409   -0.014531
C       -3.959452    1.345603   -0.264832
C       -4.305005    0.006323   -0.486375
C       -3.288646   -0.945082   -0.437322
H       -2.453202    2.794659    0.138803
H       -4.734404    2.109150   -0.293907
H       -5.330851   -0.283915   -0.689926
H       -3.506977   -1.999174   -0.593650
N       -0.260021    1.107567    0.225356
C       -0.056451    2.507422    0.573609
H       -0.653115    2.801772    1.453436
H        0.984187    2.706711    0.814750
H       -0.331040    3.199234   -0.242101
S       -0.689586   -1.764343   -0.048510
C       -0.690848   -2.113820    1.762962
H       -1.615978   -2.637580    2.014515
H        0.167750   -2.752315    1.988416
H       -0.620518   -1.175301    2.314782
Ni       1.103179   -0.373125   -0.167087
C        2.888827    0.896032   -0.031926
C        2.766298    1.166472    1.476094
H        3.958972    0.742681   -0.168136
H        1.749228    1.178413    1.866722
H        3.240867    2.130122    1.722219
H        3.318519    0.392386    2.023939
C        2.543704    1.951374   -1.090529
H        1.480249    2.105446   -1.258034
H        2.998193    2.917553   -0.819113
H        2.985972    1.651247   -2.048952
C        2.048290   -2.003531   -0.790618
C        3.139200   -1.117896   -0.701155
H        1.624500   -2.232837   -1.766484
H        1.954332   -2.797929   -0.051487
H        3.568805   -0.732717   -1.621757
H        3.856016   -1.280822    0.098658

37
Ni-K-c_090, G=-1191.725467 a.u., freq(imag)=i222.62
C        1.839390   -0.864902    0.119906
C        1.952605    0.535114    0.168497
C        3.125924    1.070962   -0.388168
C        4.112491    0.253002   -0.940386
C        3.964813   -1.133292   -0.948945
C        2.809755   -1.704124   -0.412620
H        3.275065    2.144628   -0.380087
H        5.005996    0.707240   -1.357307
H        4.732336   -1.771607   -1.374041
H        2.661529   -2.778697   -0.417798
N        0.904572    1.334176    0.724602
C        0.869522    2.719956    0.236488
H       -0.059903    3.185304    0.576238
H        1.701938    3.332247    0.615195
H        0.891671    2.735941   -0.856422
C        0.892676    1.322215    2.206035
H       -0.017431    1.817525    2.557928
H        0.897846    0.299504    2.584333
H        1.763058    1.853181    2.619079
Cl       0.366981   -1.653311    0.771975
Ni      -1.405677   -0.505297   -0.056333
C       -2.826686    0.692935   -1.021834
C       -1.627044    0.693517   -1.990440
H       -3.719375    0.666613   -1.643980
H       -0.618063    0.585039   -1.527150
H       -1.573429    1.686507   -2.453881
H       -1.727585   -0.056024   -2.778912
C       -2.891210    1.881442   -0.063320
H       -2.031811    1.928002    0.613939
H       -2.904158    2.814155   -0.641459
H       -3.800814    1.857103    0.543894
C       -2.712342   -1.609645    0.757721
C       -3.546976   -0.903788   -0.191652
H       -2.807102   -1.367199    1.816831
H       -2.460504   -2.648874    0.547234
H       -4.369659   -0.331468    0.231414
H       -3.828846   -1.464096   -1.081198

37
Ni-K-c_091, G=-831.362867 a.u., freq(imag)=i263.59
C        1.801085   -0.876933    0.218570
C        1.753172    0.508012    0.091159
C        2.891594    1.125669   -0.438273
C        4.000219    0.356704   -0.809078
C        3.999472   -1.029225   -0.650235
C        2.872815   -1.672051   -0.125547
H        2.924913    2.201227   -0.566724
H        4.873117    0.852904   -1.220810
H        4.865895   -1.615958   -0.936754
H        2.825366   -2.747653    0.006024
N        0.539841    1.176584    0.529168
C        0.411468    2.536528   -0.042158
H       -0.567795    2.942294    0.215464
H        1.174390    3.216956    0.357423
H        0.505424    2.498915   -1.129035
C        0.531176    1.278698    2.022318
H       -0.399384    1.752694    2.345216
H        0.595025    0.284150    2.466397
H        1.377140    1.882188    2.376095
F        0.645128   -1.474367    0.718310
Ni      -1.107690   -0.483011    0.125623
C       -2.834932    0.428087   -0.751653
C       -1.979757    0.796080   -1.971908
H       -3.829994    0.232348   -1.146286
H       -0.910368    0.923744   -1.773540
H       -2.342387    1.752995   -2.372650
H       -2.086558    0.044470   -2.759751
C       -3.021897    1.455220    0.367599
H       -2.113908    1.695863    0.924945
H       -3.392750    2.392103   -0.070848
H       -3.771344    1.110833    1.086944
C       -1.963968   -2.159683    0.366042
C       -3.070992   -1.504102   -0.249023
H       -1.982616   -2.336130    1.442928
H       -1.394446   -2.886184   -0.213766
H       -3.933399   -1.285118    0.376102
H       -3.322783   -1.813122   -1.260639

39
Ni-K-c_092, G=-845.443946 a.u., freq(imag)=i215.67
C       -3.744780   -1.784118   -0.204327
C       -2.431925   -1.811111    0.215731
C       -1.436204   -0.788064    0.305575
C       -4.498037   -0.699165   -0.691347
C       -1.713474    0.653196    0.205459
C       -4.083905    0.615381   -0.765780
C       -2.877489    1.200603   -0.329429
H       -4.251734   -2.746267   -0.197295
H       -2.024110   -2.785897    0.471165
H       -5.505350   -0.919715   -1.033115
H       -4.809011    1.323634   -1.159275
O       -0.244919   -1.206210    0.525541
N       -0.660938    1.487645    0.604034
C       -0.225164    1.350575    2.011695
H       -0.194396    0.303574    2.306246
H        0.776210    1.775872    2.120732
H       -0.911041    1.892695    2.678464
H       -2.883883    2.282325   -0.402447
C       -0.679726    2.890685    0.188332
H        0.296390    3.326279    0.418180
H       -0.845339    2.967263   -0.889356
H       -1.441617    3.487138    0.713632
Ni       1.444661   -0.597645   -0.021561
C        3.109089    0.170007   -1.047638
C        3.202241    1.598276   -0.509193
H        4.056920   -0.117040   -1.500172
H        2.260990    1.939066   -0.064303
H        3.443752    2.285552   -1.329885
H        3.989276    1.695280    0.244701
C        2.043360   -0.017014   -2.149885
H        0.984273    0.135158   -1.834102
H        2.189801    0.774486   -2.895564
H        2.120245   -0.985296   -2.650430
C        2.493485   -1.418267    1.306168
C        3.519779   -1.113082    0.323710
H        2.142349   -2.445192    1.393493
H        2.480556   -0.851767    2.237465
H        3.848874   -1.952104   -0.287375
H        4.348756   -0.502238    0.675964

37
Ni-K-c_093, G=-806.967282 a.u., freq(imag)=i275.72
C        3.953656   -1.047949    0.561810
C        2.786349   -1.676843    0.132980
C        1.637266   -0.923807   -0.182556
C        1.714439    0.486790   -0.066880
C        2.887476    1.108141    0.358914
C        4.011751    0.342031    0.687287
H        4.824157   -1.650685    0.810878
H        2.727192   -2.757808    0.042081
H        2.941884    2.189352    0.444784
H        4.917803    0.830638    1.033731
O        0.519830   -1.497481   -0.597083
N        0.501713    1.193543   -0.484048
C        0.417294    2.553234    0.073185
H        1.187354    3.216421   -0.347868
H       -0.558260    2.987600   -0.155897
H        0.545805    2.522250    1.157188
C        0.489279    1.277822   -1.970122
H        1.342648    1.870488   -2.331773
H        0.546862    0.269463   -2.381348
H       -0.437626    1.751767   -2.310228
Ni      -1.040824   -0.565448   -0.120870
C       -2.731234    0.502459    0.697599
C       -2.933206    1.542312   -0.406617
H       -3.734499    0.295829    1.069503
H       -2.026701    1.805556   -0.950380
H       -3.345068    2.469318    0.021813
H       -3.659096    1.175742   -1.142107
C       -1.930780    0.892320    1.948405
H       -0.856955    1.010235    1.787611
H       -2.309830    1.846609    2.346711
H       -2.062284    0.135767    2.730088
C       -1.951545   -2.247115   -0.343824
C       -3.028643   -1.502709    0.194660
H       -1.416780   -2.956507    0.281336
H       -1.901926   -2.439090   -1.414112
H       -3.336577   -1.733972    1.211446
H       -3.848287   -1.221499   -0.463155

41
Ni-K-c_094, G=-846.622366 a.u., freq(imag)=i230.40
C        2.765971    1.377715   -0.517775
C        1.694692    0.708680    0.059282
C        1.642221   -0.692488    0.136154
C        2.707423   -1.418562   -0.401096
C        3.791893   -0.759351   -0.990311
C        3.825731    0.630422   -1.043455
H        2.782752    2.460052   -0.576044
H        2.707961   -2.501255   -0.362099
H        4.609784   -1.342162   -1.401509
H        4.666153    1.144174   -1.498785
C        0.514800   -1.112517    2.239802
H       -0.407950   -1.508930    2.672889
H        1.366345   -1.660276    2.665082
H        0.601372   -0.058724    2.500928
C        0.757661    2.720567    1.046734
H       -0.083293    2.943514    1.700697
H        1.692593    2.779360    1.608382
H        0.775669    3.418774    0.205418
N        0.466886   -1.275837    0.756993
C        0.321523   -2.717291    0.460917
H        1.117679   -3.309261    0.931929
H       -0.632573   -3.068663    0.855922
H        0.344547   -2.892082   -0.615618
O        0.574796    1.363434    0.586362
Ni      -1.144760    0.442640    0.008481
C       -2.695411   -0.748777   -0.769770
C       -2.955716   -1.537135    0.514082
H       -3.664536   -0.631483   -1.249130
H       -2.103677   -1.603909    1.192776
H       -3.247535   -2.563739    0.249627
H       -3.788801   -1.094792    1.069614
C       -1.764152   -1.300363   -1.854870
H       -0.698104   -1.288962   -1.609646
H       -2.035295   -2.347401   -2.052822
H       -1.895282   -0.743206   -2.787476
C       -2.051697    2.137804   -0.155364
C       -3.070980    1.329357   -0.703098
H       -1.451993    2.753727   -0.824200
H       -2.176755    2.518335    0.858327
H       -3.230981    1.364992   -1.776975
H       -3.965118    1.153012   -0.111982

45
Ni-K-c_095, G=-1152.667230 a.u., freq(imag)=i278.26
C        1.924585   -0.668553    0.092798
C        1.806621    0.717396   -0.062676
C        2.963371    1.514950   -0.034382
C        4.218340    0.948225    0.160971
C        4.326569   -0.432989    0.337166
C        3.189440   -1.236318    0.301388
H        2.881353    2.590287   -0.163156
H        5.103922    1.575694    0.180826
H        5.298152   -0.889479    0.499643
H        3.304467   -2.306401    0.436291
N        0.722701   -1.541035    0.026640
P        0.129440    1.412245   -0.241525
C        0.932402   -2.528188   -1.079483
H        1.866915   -3.080576   -0.944032
H        0.113682   -3.243962   -1.097371
H        0.972458   -1.994255   -2.030875
C        0.579188   -2.265073    1.330611
H       -0.293988   -2.916735    1.289362
H        1.463087   -2.875157    1.547800
H        0.449822   -1.535351    2.132790
C        0.137963    2.200583   -1.916853
H       -0.804072    2.730107   -2.087458
H        0.964876    2.911388   -2.015115
H        0.243409    1.429155   -2.685181
C        0.152175    2.869269    0.902550
H        0.933690    3.581832    0.621625
H       -0.809169    3.389818    0.878052
H        0.336428    2.532718    1.927016
Ni      -1.142937   -0.531071   -0.119408
C       -3.133877    0.451521    0.520443
C       -3.237698    1.733755   -0.299845
H       -4.159379    0.107004    0.625563
H       -2.339168    2.348687   -0.275715
H       -4.061481    2.343758    0.098291
H       -3.475516    1.525563   -1.348631
C       -2.611600    0.551836    1.954833
H       -1.606638    0.970047    2.041603
H       -3.288995    1.207060    2.523757
H       -2.624138   -0.422822    2.455461
C       -2.056122   -2.100145   -0.813163
C       -3.232520   -1.371407   -0.510326
H       -1.868025   -3.007434   -0.242489
H       -1.711327   -2.121477   -1.847562
H       -3.857705   -1.786999    0.273529
H       -3.783934   -0.898086   -1.318418

39
Ni-K-c_096, G=-1168.407508 a.u., freq(imag)=i240.40
C       -4.070812   -1.436846   -0.407093
C       -2.776148   -1.670979    0.042726
C       -1.661280   -0.820379    0.234846
C       -4.617838   -0.250521   -0.902616
C       -1.756915    0.638084    0.300247
C       -3.991353    0.988610   -0.916059
C       -2.770787    1.370654   -0.347314
H       -4.706828   -2.317362   -0.454922
H       -2.546129   -2.720111    0.214029
H       -5.621658   -0.301870   -1.314777
H       -4.560699    1.806297   -1.351391
N       -0.738877    1.334160    0.935085
C       -0.343700    0.934572    2.301927
H       -0.505304   -0.126517    2.469540
H        0.716752    1.151869    2.454705
H       -0.932440    1.505850    3.032492
H       -2.616952    2.442487   -0.370955
C       -0.623560    2.782739    0.756349
H        0.320868    3.102137    1.202921
H       -0.604246    3.044654   -0.304647
H       -1.432257    3.339797    1.252259
S       -0.168636   -1.698776    0.428614
Ni       1.622086   -0.541287   -0.155355
C        3.092491    0.568116   -1.137780
C        3.131221    1.893489   -0.381939
H        4.018968    0.407980   -1.685518
H        2.219595    2.066605    0.200794
H        3.226885    2.723584   -1.093855
H        3.983895    1.947297    0.301342
C        1.938614    0.452984   -2.148885
H        0.908929    0.361097   -1.711412
H        1.871144    1.394703   -2.708038
H        2.074975   -0.370423   -2.853351
C        2.815006   -1.430264    1.027926
C        3.740347   -0.884695    0.060205
H        2.604036   -2.497908    0.998048
H        2.781752   -0.991054    2.024537
H        4.117343   -1.578307   -0.688692
H        4.501541   -0.206861    0.438189

37
Ni-K-c_097, G=-1129.949446 a.u., freq(imag)=i255.55
C       -1.639781   -0.924600    0.193341
C       -1.932493    0.468995    0.187485
C       -3.121518    0.904796   -0.421386
C       -4.019813    0.011592   -1.005685
C       -3.746943   -1.354275   -0.980328
C       -2.567764   -1.804267   -0.389227
H       -3.361930    1.962628   -0.429331
H       -4.929201    0.387832   -1.467180
H       -4.435318   -2.065733   -1.429018
H       -2.332815   -2.864534   -0.385098
N       -1.012533    1.408116    0.761959
C       -0.945173    1.351732    2.229283
H       -0.103504    1.964381    2.573628
H       -1.869166    1.736597    2.694921
H       -0.775741    0.323812    2.550490
C       -1.145289    2.787051    0.308848
H       -0.277356    3.356501    0.659951
H       -1.166994    2.826430   -0.784623
H       -2.047694    3.297995    0.691013
S       -0.177308   -1.654868    0.929986
Ni       1.433360   -0.540955   -0.057197
C        2.601852    0.771919   -1.154857
C        2.612273    2.030150   -0.290208
H        3.459863    0.761409   -1.826238
H        1.760431    2.055420    0.397025
H        2.553527    2.924830   -0.925998
H        3.531939    2.104674    0.299981
C        1.336127    0.605748   -2.013682
H        0.405536    0.319260   -1.463028
H        1.065912    1.579482   -2.443252
H        1.476093   -0.114729   -2.822988
C        2.847980   -1.442115    0.837284
C        3.557514   -0.719858   -0.193414
H        2.698823   -2.512645    0.715752
H        2.940653   -1.106488    1.869134
H        3.873638   -1.295358   -1.061940
H        4.302042    0.004843    0.130090

41
Ni-K-c_098, G=-1169.613224 a.u., freq(imag)=i230.77
C        1.875537    0.675459   -0.239891
C        1.946028   -0.679827    0.150697
C        3.176423   -1.335439   -0.007707
C        4.291735   -0.682427   -0.531656
C        4.207527    0.655263   -0.914629
C        2.995888    1.327573   -0.774004
H        3.268871   -2.374725    0.287811
H        5.226488   -1.224517   -0.639253
H        5.067966    1.168382   -1.331969
H        2.907418    2.361337   -1.094800
N        0.792362   -1.360113    0.682195
C        0.700838   -1.229814    2.150350
H       -0.247546   -1.655088    2.494212
H        1.522087   -1.755293    2.662586
H        0.734657   -0.179046    2.440149
C        0.716616   -2.780884    0.304200
H       -0.273154   -3.163601    0.568902
H        0.859530   -2.888937   -0.774081
H        1.457669   -3.409939    0.820285
S        0.374727    1.667737   -0.176919
C        0.510253    2.552815    1.429236
H        1.468633    3.075136    1.444056
H       -0.299600    3.284686    1.457385
H        0.432741    1.875964    2.279911
Ni      -1.465140    0.398236   -0.252284
C       -2.967986   -0.952258   -0.763225
C       -2.999859   -1.933820    0.402965
H       -3.920881   -0.950907   -1.287673
H       -2.093893   -1.893293    1.015037
H       -3.094028   -2.957853    0.018321
H       -3.857926   -1.751751    1.056768
C       -1.869388   -1.188531   -1.809315
H       -0.822552   -0.962962   -1.481227
H       -1.816057   -2.264243   -2.018660
H       -2.058922   -0.653786   -2.742467
C       -2.618921    1.714434    0.522473
C       -3.584164    0.865405   -0.119086
H       -2.414049    2.684155    0.071194
H       -2.540460    1.684859    1.609592
H       -4.000669    1.226442   -1.056582
H       -4.307736    0.363661    0.517349

31
Ni-K-c_099, G=-1171.143418 a.u., freq(imag)=i195.79
C        3.901514    1.568185   -0.206808
C        4.759028    0.452657   -0.042106
C        4.386935   -0.863644    0.093588
C        2.530754    1.621415   -0.252172
C        3.082563   -1.415458    0.098739
C        1.517269    0.599341   -0.150369
C        1.848508   -0.811428   -0.005871
H        4.402414    2.528127   -0.306810
H        5.824164    0.666787   -0.026335
H        5.186754   -1.590636    0.205098
H        2.084655    2.604122   -0.381434
H        3.050290   -2.496607    0.201209
O        0.320510    1.013978   -0.216834
Cl       0.482008   -1.903222    0.027727
Ni      -1.468943    0.496548   -0.007462
C       -3.485096   -0.010210   -0.368415
C       -3.463103   -1.538635   -0.440618
H       -4.506462    0.337368   -0.218963
H       -2.463725   -1.938396   -0.642500
H       -4.117847   -1.873804   -1.254494
H       -3.829241   -1.992652    0.485013
C       -2.998443    0.679314   -1.664744
H       -1.926702    0.521168   -1.938405
H       -3.524788    0.211869   -2.505761
H       -3.204165    1.752429   -1.676877
C       -1.729821    0.610562    1.847044
C       -3.115303    0.596978    1.387181
H       -1.311278    1.556326    2.189359
H       -1.351044   -0.268619    2.368161
H       -3.608331    1.568120    1.380879
H       -3.741327   -0.180458    1.821406

31
Ni-K-c_100, G=-810.789322 a.u., freq(imag)=i196.89
C       -3.968784   -1.271688   -0.226582
C       -4.692773   -0.063799   -0.066863
C       -4.181787    1.204807    0.089613
C       -2.611758   -1.495119   -0.255301
C       -2.823974    1.599880    0.127177
C       -1.503493   -0.590843   -0.133486
C       -1.690999    0.835940    0.031195
H       -4.581189   -2.162991   -0.340485
H       -5.775261   -0.156355   -0.071934
H       -4.899019    2.013922    0.194852
H       -2.283220   -2.522873   -0.386812
H       -2.630345    2.663008    0.248015
O       -0.335014   -1.090513   -0.190525
F       -0.530880    1.519020    0.095546
Ni       1.415850   -0.459930   -0.004295
C        3.342229    0.271837   -0.397260
C        3.093575    1.778458   -0.501822
H        4.403007    0.078350   -0.244391
H        2.037004    2.024936   -0.656526
H        3.651525    2.182222   -1.355670
H        3.434113    2.305019    0.394783
C        2.951542   -0.516266   -1.669099
H        1.865684   -0.525236   -1.933363
H        3.398558   -0.003291   -2.529156
H        3.308279   -1.548906   -1.652242
C        1.692055   -0.503615    1.850827
C        3.063669   -0.339748    1.380008
H        1.383708   -1.484652    2.210500
H        1.219295    0.336254    2.360229
H        3.669279   -1.244982    1.387987
H        3.595809    0.517465    1.788316

35
Ni-K-c_101, G=-826.043743 a.u., freq(imag)=i224.08
C       -3.898523   -1.589633    0.163863
C       -4.696542   -0.448013   -0.063055
C       -4.252164    0.844119   -0.233622
C       -2.529326   -1.698106    0.253712
C       -2.931394    1.346920   -0.221114
C       -1.481684   -0.726400    0.154548
C       -1.718253    0.705034   -0.051143
H       -4.441678   -2.524614    0.279883
H       -5.769988   -0.608821   -0.104947
H       -5.016924    1.598988   -0.397395
H       -2.129052   -2.693145    0.429025
H       -2.876887    2.419271   -0.370692
O       -0.548655    1.387345   -0.055960
O       -0.295681   -1.171635    0.274298
C       -0.542525    2.814698   -0.204143
H       -0.948994    3.108243   -1.177339
H       -1.105442    3.293083    0.603859
H        0.504693    3.108176   -0.143478
Ni       1.457081   -0.532668    0.122869
C        3.294730    0.449649    0.259279
C        2.615847    0.811404    1.598581
H        4.346751    0.295395    0.492592
H        1.506927    0.892746    1.577801
H        2.940564    1.822320    1.876989
H        2.894308    0.126038    2.402866
C        3.161050    1.508145   -0.836888
H        2.124148    1.659645   -1.157100
H        3.540316    2.470408   -0.469116
H        3.745132    1.241698   -1.722947
C        2.125168   -1.934418   -0.945670
C        3.369618   -1.335293   -0.512737
H        1.817692   -1.811001   -1.984128
H        1.798239   -2.861397   -0.477764
H        4.032872   -0.980085   -1.298591
H        3.897717   -1.856552    0.283806

33
Ni-K-c_102, G=-1053.486372 a.u., freq(imag)=i212.13
C       -4.095210   -1.148820    0.144649
C       -2.871191   -1.732645    0.368575
C       -1.696015   -0.941044    0.228817
C       -1.831419    0.501253    0.054201
C       -3.122050    1.050562   -0.215751
C       -4.227860    0.240790   -0.163959
H       -4.991016   -1.762163    0.183126
H       -2.764001   -2.794608    0.561626
H       -3.228644    2.113166   -0.410098
H       -5.216715    0.653971   -0.334280
O       -0.525653   -1.485077    0.221925
C       -0.592916    3.071062   -0.161638
H       -1.213601    3.647640    0.536406
H        0.386362    3.557527   -0.199161
H       -1.054740    3.102563   -1.152788
P       -0.382473    1.350979    0.490939
Ni       1.076105   -0.570809   -0.028995
C        3.185106   -0.146571    0.228937
C        2.839809   -1.112087    1.375038
H        4.147449   -0.467383   -0.163544
H        1.836006   -0.978894    1.836161
H        3.518617   -0.889245    2.208845
H        2.970066   -2.162178    1.100149
C        3.281381    1.324176    0.629159
H        2.429417    1.659461    1.225149
H        4.184391    1.461785    1.238208
H        3.380458    1.979153   -0.242025
C        1.172910   -0.574894   -1.928933
C        2.581794   -0.432382   -1.618311
H        0.635631    0.275765   -2.343809
H        0.808951   -1.547064   -2.255271
H        3.063880    0.479961   -1.962061
H        3.172833   -1.327293   -1.798962

39
Ni-K-c_103, G=-1132.071315 a.u., freq(imag)=i286.70
C        4.049928   -1.662865   -0.168928
C        2.716463   -1.889744    0.040544
C        1.603289   -0.968400    0.091743
C        4.736987   -0.437362   -0.397371
C        1.718817    0.479836    0.002870
C        4.207705    0.827933   -0.423496
C        2.854374    1.222531   -0.220174
H        4.678170   -2.550551   -0.171726
H        2.402076   -2.920943    0.179928
H        5.807967   -0.522302   -0.562569
H        4.902746    1.643743   -0.604888
O        0.457668   -1.500494    0.247060
C        0.129905    2.848383   -0.734954
H        0.297675    2.623862   -1.792562
H       -0.836487    3.354967   -0.645590
H        0.903675    3.538708   -0.383694
H        2.715489    2.301145   -0.250916
C        0.178724    1.883228    1.997335
H       -0.735174    2.427883    2.254541
H        0.267557    1.027746    2.673197
H        1.039024    2.545112    2.140220
P        0.062678    1.283247    0.246697
Ni      -1.285430   -0.668424    0.070588
C       -3.316010    0.163484   -0.482013
C       -2.849314    0.528877   -1.896213
H       -4.348083   -0.156384   -0.609920
H       -1.850711    0.970372   -1.938229
H       -3.551189    1.262978   -2.318341
H       -2.860934   -0.343676   -2.558175
C       -3.401151    1.298767    0.545212
H       -2.517287    1.939005    0.562271
H       -4.261832    1.936919    0.300369
H       -3.562440    0.920203    1.560486
C       -2.028068   -2.396645    0.403136
C       -3.271675   -1.761154    0.116047
H       -1.757398   -2.600050    1.439278
H       -1.601819   -3.081481   -0.327770
H       -3.946926   -1.579165    0.949192
H       -3.773422   -2.088184   -0.790931

29
Ni-K-c_104, G=-1070.433400 a.u., freq(imag)=i257.85
C        1.810828    0.728196   -0.000032
C        1.868160   -0.773268    0.000017
C        3.149710   -1.410144    0.000027
C        4.280594   -0.645578    0.000004
C        4.226214    0.804832   -0.000035
C        3.044702    1.477432   -0.000050
H        3.197154   -2.493853    0.000057
H        5.255349   -1.123845    0.000015
H        5.163022    1.353999   -0.000052
H        2.983611    2.560281   -0.000081
O        0.695151    1.300246   -0.000060
S        0.415424   -1.579552    0.000056
Ni      -1.022471    0.432648   -0.000025
C       -2.985891   -0.582720    0.000066
C       -2.749568   -1.319864    1.322738
H       -4.047039   -0.344679    0.000076
H       -1.733550   -1.686051    1.485217
H       -3.412020   -2.197359    1.340966
H       -3.022329   -0.692284    2.177406
C       -2.749641   -1.320112   -1.322480
H       -1.733639   -1.686349   -1.484937
H       -3.412113   -2.197597   -1.340516
H       -3.022426   -0.692684   -2.177250
C       -1.802004    2.179280   -0.000173
C       -3.035787    1.474988   -0.000088
H       -1.446949    2.641626   -0.920886
H       -1.446920    2.641793    0.920445
H       -3.622448    1.497661   -0.914517
H       -3.622409    1.497816    0.914363

31
Ni-K-c_105, G=-1109.365439 a.u., freq(imag)=i299.40
C        4.114996    1.230811   -0.000075
C        4.743194   -0.021663   -0.000033
C        4.116338   -1.261710    0.000017
C        2.765960    1.541179   -0.000077
C        2.751664   -1.571647    0.000038
C        1.606633    0.712359   -0.000036
C        1.611064   -0.755677    0.000016
H        4.782290    2.090939   -0.000112
H        5.830315   -0.020736   -0.000041
H        4.776880   -2.126894    0.000044
H        2.509179    2.597747   -0.000114
H        2.526409   -2.635581    0.000079
O        0.480510    1.322535   -0.000047
S        0.054349   -1.498523    0.000051
Ni      -1.211204    0.461810   -0.000014
C       -3.259853   -0.563704    0.000064
C       -3.067853   -1.339686    1.309507
H       -4.317702   -0.301621    0.000065
H       -2.091302   -1.814890    1.407667
H       -3.834968   -2.127190    1.370491
H       -3.209318   -0.684361    2.177433
C       -3.067896   -1.339850   -1.309288
H       -2.091349   -1.815066   -1.407422
H       -3.835014   -2.127360   -1.370148
H       -3.209389   -0.684632   -2.177290
C       -2.015611    2.202549   -0.000119
C       -3.232692    1.458716   -0.000064
H       -1.686700    2.686056   -0.918728
H       -1.686692    2.686178    0.918423
H       -3.829130    1.496316   -0.909402
H       -3.829117    1.496437    0.909279

35
Ni-K-c_106, G=-1149.015801 a.u., freq(imag)=i267.21
C       -4.022279    1.464127    0.089199
C       -4.678826    0.266302    0.491923
C       -4.129039   -0.980702    0.647906
C       -2.700182    1.686911   -0.187014
C       -2.780490   -1.381412    0.431197
C       -1.565815    0.790426   -0.153576
C       -1.677391   -0.644441    0.069140
H       -4.667483    2.335223    0.003076
H       -5.743652    0.358384    0.689464
H       -4.799985   -1.777362    0.957762
H       -2.411833    2.699083   -0.459027
H       -2.598174   -2.443478    0.578494
O       -0.430789    1.316304   -0.358706
S       -0.121327   -1.536309   -0.122618
C       -0.150949   -1.838924   -1.942042
H       -0.231548   -0.897285   -2.487972
H        0.791620   -2.331198   -2.191502
H       -0.982997   -2.502453   -2.184629
Ni       1.298993    0.509866   -0.075231
C        3.200739   -0.340470    0.653219
C        3.292431   -1.566235   -0.264178
H        4.234078   -0.053408    0.833930
H        2.377730   -2.160975   -0.301001
H        4.083689   -2.228465    0.113325
H        3.568799   -1.290020   -1.287643
C        2.599805   -0.550249    2.049443
H        1.561562   -0.894285    2.054850
H        3.190055   -1.321253    2.565629
H        2.661575    0.362860    2.650494
C        2.095475    2.166149   -0.564123
C        3.294864    1.523267   -0.136618
H        1.657300    2.941131    0.062283
H        1.890851    2.264492   -1.630485
H        3.754740    1.920714    0.764292
H        4.009338    1.224052   -0.900190

29
Ni-K-c_107, G=-1132.675674 a.u., freq(imag)=i283.88
C        2.016908   -0.602074    0.000003
C        1.524135    0.720397   -0.000149
C        2.528278    1.722885   -0.000316
C        3.879194    1.394814   -0.000325
C        4.308972    0.060674   -0.000170
C        3.356776   -0.959963   -0.000002
H        2.199923    2.758252   -0.000437
H        4.616397    2.194075   -0.000456
H        5.366365   -0.184353   -0.000178
H        3.649134   -2.005725    0.000121
O        0.244983    1.002280   -0.000136
Cl       0.735559   -1.857048    0.000214
Ni      -1.073342   -0.418925    0.000094
C       -2.726623    1.123053   -0.000046
C       -2.273426    1.783096   -1.305016
H       -3.814606    1.179235   -0.000013
H       -1.190213    1.884751   -1.369485
H       -2.717387    2.789360   -1.352907
H       -2.638963    1.228542   -2.177795
C       -2.273330    1.783435    1.304720
H       -1.190113    1.885107    1.369083
H       -2.717287    2.789712    1.352382
H       -2.638804    1.229109    2.177670
C       -2.301776   -1.891070    0.000331
C       -3.259540   -0.826027    0.000230
H       -2.163645   -2.462775    0.918737
H       -2.163715   -2.463014   -0.917936
H       -3.842601   -0.697941    0.909607
H       -3.842672   -0.698179   -0.909135

29
Ni-K-c_108, G=-772.307619 a.u., freq(imag)=i282.72
C       -1.896199   -0.681084   -0.000049
C       -1.550750    0.679581    0.000008
C       -2.654423    1.563094    0.000029
C       -3.960568    1.072159   -0.000006
C       -4.232585   -0.301211   -0.000062
C       -3.166387   -1.210339   -0.000085
H       -2.453093    2.630429    0.000073
H       -4.787426    1.778146    0.000012
H       -5.254796   -0.665696   -0.000089
H       -3.318120   -2.285346   -0.000128
O       -0.287491    1.046734    0.000037
F       -0.772962   -1.543534   -0.000069
Ni       0.936217   -0.462446   -0.000006
C        2.747822    0.887585    0.000066
C        2.337120    1.582372    1.304144
H        3.837765    0.879452    0.000078
H        1.263691    1.765761    1.363274
H        2.853607    2.552741    1.353328
H        2.654761    1.003067    2.179446
C        2.337149    1.582471   -1.303969
H        1.263722    1.765864   -1.363108
H        2.853638    2.552844   -1.353067
H        2.654809    1.003232   -2.179308
C        2.020955   -2.014703   -0.000052
C        3.092247   -1.053613   -0.000004
H        1.821704   -2.570577   -0.917981
H        1.821683   -2.570646    0.917832
H        3.692142   -1.005325   -0.907095
H        3.692121   -1.005393    0.907105

33
Ni-K-c_109, G=-787.567908 a.u., freq(imag)=i253.97
C       -2.653982   -1.637586    0.299650
C       -1.588294   -0.725701    0.393795
C       -1.851063    0.624459    0.025909
C       -3.118000    1.020749   -0.397612
C       -4.159845    0.086785   -0.473471
C       -3.923799   -1.240555   -0.122536
H       -2.453233   -2.665861    0.587636
H       -3.309770    2.052971   -0.671513
H       -5.143395    0.407634   -0.805039
H       -4.726570   -1.971676   -0.176444
O       -0.409444   -1.115637    0.873509
O       -0.767727    1.480558    0.128230
C       -1.013969    2.867852   -0.020094
H       -0.066273    3.371803    0.183983
H       -1.340449    3.118075   -1.038776
H       -1.772316    3.216907    0.693008
Ni       1.191894   -0.587668    0.217081
C        2.951060    0.538122   -0.032432
C        2.604169    0.939283    1.417175
H        4.036059    0.435675   -0.066879
H        1.524577    1.052155    1.615563
H        3.035419    1.932848    1.610168
H        3.022762    0.241616    2.148592
C        2.504402    1.555747   -1.082607
H        1.415781    1.664776   -1.111574
H        2.934239    2.541462   -0.854113
H        2.844482    1.271726   -2.084507
C        1.686687   -2.004875   -0.912512
C        2.941548   -1.290453   -0.777598
H        1.157808   -1.959202   -1.864423
H        1.545662   -2.930451   -0.357491
H        3.387838   -0.910884   -1.695578
H        3.678231   -1.737198   -0.110780

37
Ni-K-c_110, G=-1093.605208 a.u., freq(imag)=i313.58
C        4.189680   -1.213736    0.259293
C        2.947192   -1.822603    0.167021
C        1.767130   -1.043054    0.043021
C        1.913055    0.370704    0.018925
C        3.180857    0.966176    0.108654
C        4.324563    0.185288    0.231445
H        5.077948   -1.834814    0.354713
H        2.845025   -2.903797    0.187911
H        3.272156    2.051084    0.083703
H        5.304590    0.647513    0.304934
O        0.595145   -1.635914   -0.047472
C        0.400229    2.667122    1.005174
H        1.266714    3.305666    0.801663
H       -0.507197    3.273920    0.915212
H        0.472259    2.299728    2.033227
C        0.435264    2.078825   -1.809256
H        1.324767    2.715748   -1.866032
H        0.497962    1.320404   -2.595184
H       -0.453554    2.692686   -1.988657
P        0.334998    1.225826   -0.162150
Ni      -1.039390   -0.685067   -0.079177
C       -3.102163    0.249823    0.339443
C       -3.069694    1.437630   -0.630305
H       -4.154231   -0.031357    0.373664
H       -2.184356    2.062637   -0.506977
H       -3.950940    2.076051   -0.464457
H       -3.101219    1.110411   -1.676129
C       -2.736987    0.552501    1.797450
H       -1.733207    0.965019    1.920084
H       -3.450679    1.282881    2.210233
H       -2.803019   -0.349602    2.416672
C       -1.851850   -2.380676   -0.488684
C       -3.072477   -1.668462   -0.308762
H       -1.527291   -3.086061    0.272037
H       -1.488700   -2.585542   -1.494381
H       -3.678532   -1.974205    0.541025
H       -3.660505   -1.433785   -1.194813

31
Ni-K-c_111, G=-1109.377464 a.u., freq(imag)=i272.94
C        4.239279   -0.713190    0.000003
C        4.556939    0.638627   -0.000002
C        3.653546    1.711480   -0.000007
C        2.983573   -1.333443    0.000005
C        2.270103    1.701148   -0.000007
C        1.689245   -0.800779    0.000003
C        1.335083    0.623586   -0.000004
H        5.084052   -1.399507    0.000006
H        5.613578    0.894169   -0.000003
H        4.103827    2.702630   -0.000010
H        3.012412   -2.421042    0.000009
H        1.775174    2.669310   -0.000011
O        0.095434    0.934385   -0.000006
S        0.341421   -1.889315    0.000007
Ni      -1.324167   -0.420609   -0.000001
C       -2.851996    1.204705    0.000007
C       -2.395299    1.866016   -1.303254
H       -3.938950    1.278951    0.000011
H       -1.311240    1.947486   -1.384731
H       -2.815188    2.883333   -1.352513
H       -2.773669    1.319808   -2.175993
C       -2.395293    1.865996    1.303278
H       -1.311233    1.947461    1.384754
H       -2.815178    2.883314    1.352553
H       -2.773663    1.319777    2.176010
C       -2.589619   -1.883785   -0.000016
C       -3.489836   -0.778511   -0.000013
H       -2.461464   -2.455259    0.917866
H       -2.461452   -2.455245   -0.917905
H       -4.055446   -0.597639    0.911024
H       -4.055439   -0.597623   -0.911053

33
Ni-K-c_112, G=-1110.553994 a.u., freq(imag)=i295.26
C       -1.861601   -0.565419    0.151735
C       -1.761250    0.831564   -0.077820
C       -2.963977    1.578255    0.015136
C       -4.165201    0.957070    0.328902
C       -4.237222   -0.425389    0.565014
C       -3.074230   -1.184573    0.474207
H       -2.911890    2.648687   -0.161702
H       -5.068745    1.559029    0.397665
H       -5.182562   -0.895433    0.818603
H       -3.097000   -2.256841    0.653346
O       -0.624777    1.420024   -0.371224
S       -0.343362   -1.481006   -0.014505
C       -0.386269   -1.909028   -1.806867
H        0.555544   -2.400893   -2.063462
H       -1.218315   -2.593148   -1.987700
H       -0.508254   -1.000591   -2.399668
Ni       1.016644    0.530357   -0.113716
C        2.955203   -0.378178    0.600913
C        3.011443   -1.643212   -0.264907
H        3.999050   -0.096554    0.731857
H        2.097474   -2.237539   -0.223365
H        3.830163   -2.288846    0.086271
H        3.218591   -1.405379   -1.315127
C        2.418289   -0.550601    2.028068
H        1.402132   -0.948246    2.075824
H        3.068633   -1.251818    2.573736
H        2.435627    0.399592    2.574099
C        1.862082    2.158943   -0.648646
C        3.043789    1.473587   -0.243207
H        1.461235    2.951109   -0.021283
H        1.621886    2.242930   -1.707506
H        3.546487    1.866966    0.637193
H        3.729570    1.134780   -1.018043

33
Ni-K-c_113, G=-1172.322461 a.u., freq(imag)=i208.08
C        4.124362    0.373654    0.873479
C        3.082008    1.222859    0.494786
C        1.929326    0.700241   -0.102974
C        1.875328   -0.687084   -0.299375
C        2.900156   -1.544993    0.075400
C        4.040951   -1.003458    0.671014
H        5.009575    0.801529    1.333409
H        3.170553    2.289070    0.666674
H        2.812724   -2.611259   -0.104431
H        4.854224   -1.657308    0.967066
O        0.845753    1.433496   -0.491913
C        0.981161    2.861786   -0.523991
H        0.059965    3.237076   -0.970417
H        1.093578    3.271453    0.485552
H        1.834011    3.154130   -1.144507
Cl       0.458201   -1.384143   -1.136399
Ni      -1.388706   -0.488562   -0.199756
C       -3.023167    0.708710    0.348555
C       -2.766031    1.088621   -1.126486
H       -4.102866    0.739630    0.484017
H       -1.708132    1.034879   -1.474336
H       -3.004993    2.153603   -1.238303
H       -3.388825    0.519673   -1.821129
C       -2.339835    1.622742    1.367765
H       -1.247797    1.623064    1.274246
H       -2.680959    2.654255    1.213389
H       -2.593311    1.341202    2.393934
C       -1.899996   -1.892969    0.943065
C       -3.112385   -1.091315    0.983875
H       -1.261019   -1.918007    1.826715
H       -1.907619   -2.815269    0.362557
H       -3.419894   -0.759367    1.973596
H       -3.942164   -1.468916    0.388556

33
Ni-K-c_114, G=-811.957244 a.u., freq(imag)=i239.54
C        4.271634    0.423492   -0.000319
C        3.106869    1.200079   -0.000396
C        1.861047    0.569804   -0.000160
C        1.846032   -0.821732    0.000146
C        2.971923   -1.614701    0.000229
C        4.213686   -0.969504   -0.000010
H        5.234103    0.924641   -0.000504
H        3.182668    2.280621   -0.000638
H        2.878557   -2.695399    0.000474
H        5.124023   -1.558989    0.000047
O        0.629680    1.189527   -0.000199
F        0.589340   -1.434778    0.000385
C        0.636801    2.630204   -0.000472
H       -0.406289    2.940294   -0.000445
H        1.134320    3.008037    0.897687
H        1.134172    3.007698   -0.898856
Ni      -1.176853   -0.485165    0.000147
C       -2.933474    0.655320   -0.000003
C       -2.498160    1.308883   -1.319898
H       -4.021181    0.649982    0.000052
H       -1.417238    1.302084   -1.509789
H       -2.809478    2.362337   -1.306299
H       -2.988536    0.828886   -2.171677
C       -2.498043    1.309233    1.319683
H       -1.417101    1.302510    1.509477
H       -2.809377    2.362679    1.305831
H       -2.988332    0.829455    2.171634
C       -2.073069   -2.151192    0.000287
C       -3.235529   -1.314103    0.000228
H       -1.791257   -2.662899    0.921356
H       -1.791275   -2.663053   -0.920703
H       -3.827820   -1.295991    0.912376
H       -3.827860   -1.296170   -0.911897

41
Ni-K-c_115, G=-1133.287412 a.u., freq(imag)=i230.79
C        3.191726    1.482844    0.020231
C        2.029191    0.797021   -0.341102
C        1.801415   -0.518773    0.124661
C        2.752464   -1.109735    0.968057
C        3.911295   -0.424808    1.335612
C        4.125533    0.866314    0.856641
H        3.378470    2.487194   -0.340753
H        2.597296   -2.117014    1.340182
H        4.639750   -0.899896    1.984497
H        5.025945    1.407296    1.131968
C        0.346248   -3.051368    0.361633
H       -0.527460   -3.618573    0.026638
H        1.248444   -3.582051    0.041847
H        0.321811   -3.002834    1.453744
C        1.281721    2.583116   -1.771281
H        0.414217    2.762466   -2.407617
H        1.365253    3.386471   -1.030459
H        2.187280    2.553098   -2.386882
C        0.412111   -1.675599   -2.183347
H        1.329191   -2.233435   -2.396605
H       -0.449172   -2.253233   -2.532217
H        0.440259   -0.720984   -2.712230
O        1.049365    1.319448   -1.142292
P        0.260294   -1.365013   -0.373347
Ni      -1.528624   -0.226206    0.254443
C       -2.795849    1.231675    1.001646
C       -2.607966    2.383560    0.020841
H       -3.745178    1.296752    1.528084
H       -1.669102    2.301067   -0.539853
H       -2.577344    3.332886    0.571693
H       -3.431116    2.446612   -0.696767
C       -1.670175    1.088918    2.030737
H       -0.682969    0.697834    1.640240
H       -1.372561    2.085389    2.378899
H       -1.950943    0.473519    2.887973
C       -2.809189   -1.157537   -0.809904
C       -3.657026   -0.328761    0.013211
H       -2.764548   -2.223087   -0.588919
H       -2.712744   -0.909103   -1.866367
H       -4.143616   -0.811834    0.857862
H       -4.288029    0.393632   -0.496646

35
Ni-K-c_116, G=-1149.007087 a.u., freq(imag)=i241.19
C       -4.226455   -1.325756   -0.080702
C       -4.888962   -0.124350    0.221943
C       -4.296228    1.110501    0.395805
C       -2.872893   -1.568086   -0.235870
C       -2.938118    1.465005    0.296002
C       -1.725556   -0.727939   -0.169030
C       -1.800859    0.706968    0.029405
H       -4.861523   -2.201021   -0.193590
H       -5.968997   -0.173934    0.327604
H       -4.961763    1.937290    0.630259
H       -2.621759   -2.605435   -0.440878
H       -2.761506    2.521678    0.456950
O       -0.595763    1.312121   -0.059112
C       -0.490615    2.743434   -0.009693
H       -1.111333    3.207291   -0.782659
H       -0.762805    3.124914    0.979657
H        0.557820    2.961837   -0.205348
S       -0.245178   -1.582308   -0.390865
Ni       1.656711   -0.490637   -0.105197
C        3.366103    0.683022   -0.230056
C        3.138952    1.754921    0.833332
H        4.427110    0.576693   -0.445625
H        2.097400    1.802868    1.170964
H        3.405657    2.741548    0.431667
H        3.762788    1.582766    1.715440
C        2.651493    0.926121   -1.571145
H        1.539226    0.804383   -1.568454
H        2.782482    1.979729   -1.849929
H        3.048636    0.298613   -2.372119
C        2.376678   -1.780954    1.100696
C        3.575645   -1.099046    0.687528
H        2.177349   -2.773227    0.700100
H        1.994361   -1.611067    2.106658
H        4.188861   -1.600207   -0.058303
H        4.153930   -0.599963    1.460568

33
Ni-K-c_117, G=-1110.549830 a.u., freq(imag)=i255.89
C        4.139241    0.309720    0.795902
C        3.088029    1.169919    0.465633
C        1.908459    0.663061   -0.088197
C        1.760297   -0.724957   -0.322984
C        2.831205   -1.561027    0.026054
C        4.012200   -1.059190    0.575022
H        5.049265    0.719902    1.225446
H        3.198322    2.233600    0.645460
H        2.722552   -2.626668   -0.153149
H        4.823048   -1.736664    0.828402
O        0.840532    1.466137   -0.423178
C        1.045225    2.869735   -0.452085
H        0.129410    3.300319   -0.862959
H        1.214679    3.281274    0.552133
H        1.892360    3.135417   -1.096815
S        0.341059   -1.439853   -1.132776
Ni      -1.387855   -0.539780   -0.174611
C       -2.904381    0.818515    0.293987
C       -2.672077    1.221811   -1.174077
H       -3.979283    0.856252    0.470122
H       -1.627078    1.119389   -1.519560
H       -2.905184    2.292166   -1.282321
H       -3.315068    0.661799   -1.859135
C       -2.182848    1.703563    1.309278
H       -1.095304    1.671302    1.185525
H       -2.498688    2.749659    1.184418
H       -2.418552    1.408578    2.337513
C       -1.939695   -1.961995    0.937396
C       -3.075235   -1.069337    1.001286
H       -1.285966   -2.046580    1.804737
H       -2.010289   -2.866052    0.336323
H       -3.325240   -0.655269    1.976159
H       -3.952748   -1.354944    0.423361

37
Ni-K-c_118, G=-1150.218819 a.u., freq(imag)=i228.15
C       -3.987994    0.527410   -1.135049
C       -3.003740    1.332345   -0.555321
C       -1.882769    0.746919    0.041002
C       -1.773258   -0.659827    0.060843
C       -2.766041   -1.452798   -0.523156
C       -3.875626   -0.861817   -1.127122
H       -4.849947    1.001005   -1.595197
H       -3.117411    2.409561   -0.577155
H       -2.666234   -2.533660   -0.494413
H       -4.644055   -1.481508   -1.577002
O       -0.862292    1.455527    0.615795
C       -1.023013    2.872086    0.761247
H       -0.143706    3.216408    1.306887
H       -1.066594    3.369465   -0.213803
H       -1.924880    3.104838    1.337022
S       -0.381812   -1.501604    0.817122
C       -0.540108   -1.046067    2.591324
H        0.303501   -1.502481    3.115042
H       -0.531642    0.036933    2.713052
H       -1.473932   -1.468687    2.967842
Ni       1.439616   -0.473075    0.047315
C        2.998709    0.819245   -0.426056
C        2.797132    0.986388    1.089401
H        4.070429    0.818360   -0.613317
H        1.754687    0.815061    1.465316
H        2.958339    2.041669    1.342701
H        3.482449    0.373178    1.678953
C        2.294737    1.872950   -1.277698
H        1.209971    1.879140   -1.123888
H        2.671243    2.868843   -1.009734
H        2.487335    1.725902   -2.344349
C        1.789627   -1.708636   -1.353562
C        3.002062   -0.923981   -1.378342
H        1.070846   -1.586508   -2.164224
H        1.826566   -2.707895   -0.922901
H        3.225325   -0.402003   -2.305311
H        3.877466   -1.375391   -0.915721

37
Ni-K-c_119, G=-1478.361389 a.u., freq(imag)=i283.53
C       -4.394868    0.584125   -0.253195
C       -3.156917    1.203055   -0.087769
C       -1.972244    0.451174    0.000127
C       -2.105314   -0.936285   -0.080279
C       -3.323000   -1.586768   -0.243245
C       -4.477639   -0.807637   -0.332010
H       -5.294378    1.187759   -0.320363
H       -3.112137    2.286279   -0.025452
H       -3.371630   -2.668814   -0.300471
H       -5.439287   -1.294011   -0.462202
P       -0.314976    1.215314    0.231197
C       -0.438396    1.960590    1.921471
H        0.468611    2.529754    2.146553
H       -1.302442    2.628308    1.996917
H       -0.540008    1.165508    2.665886
C       -0.356080    2.689435   -0.884418
H        0.585944    3.239763   -0.802037
H       -0.479225    2.367966   -1.922721
H       -1.172598    3.369779   -0.624787
Cl      -0.649020   -1.968539    0.042505
Ni       1.271163   -0.586941    0.080211
C        3.205003    0.476891   -0.452492
C        3.136430    1.657438    0.515682
H        4.267054    0.266355   -0.555708
H        2.165896    2.151405    0.546824
H        3.876086    2.407103    0.200233
H        3.398861    1.360525    1.536535
C        2.698528    0.681761   -1.882188
H        1.640873    0.945335   -1.956739
H        3.271898    1.505161   -2.333318
H        2.873411   -0.206294   -2.498242
C        2.221530   -2.202676    0.536412
C        3.376057   -1.404019    0.288300
H        1.997994   -3.009012   -0.161518
H        1.918304   -2.384095    1.568907
H        3.980390   -1.712017   -0.560076
H        3.953243   -1.069468    1.146960

39
Ni-K-c_120, G=-1455.035683 a.u., freq(imag)=i282.19
C        4.336363   -1.284087   -0.281647
C        3.048339   -1.680005   -0.005793
C        1.828649   -0.928616    0.068413
C        4.837042    0.009403   -0.575848
C        1.742859    0.509971    0.012133
C        4.133598    1.189928   -0.580476
C        2.761335    1.398193   -0.277005
H        5.073030   -2.083749   -0.297254
H        2.914741   -2.746869    0.156310
H        5.896896    0.068108   -0.809874
H        4.694556    2.090774   -0.816044
C        0.037277    2.900269   -0.217055
H        0.248463    2.929944   -1.290304
H       -0.957956    3.325515   -0.060832
H        0.755868    3.532225    0.314740
H        2.484971    2.448408   -0.281899
C        0.145823    1.373244    2.238467
H       -0.796356    1.793233    2.604235
H        0.293808    0.400918    2.715680
H        0.965551    2.043940    2.514431
S        0.417746   -1.889497    0.271579
P        0.036244    1.154146    0.399160
Ni      -1.425927   -0.617294    0.002062
C       -3.285401    0.511126   -0.629171
C       -2.670434    0.984130   -1.949841
H       -4.310262    0.254598   -0.888049
H       -1.671098    1.411962   -1.855323
H       -3.322783    1.756209   -2.385344
H       -2.616693    0.166780   -2.677455
C       -3.425141    1.521584    0.509562
H       -2.493259    2.006375    0.802917
H       -4.123135    2.313923    0.200913
H       -3.850236    1.055033    1.405085
C       -2.368023   -2.317010    0.203591
C       -3.477982   -1.512823   -0.169630
H       -2.248692   -2.595311    1.250387
H       -1.992950   -3.043651   -0.514405
H       -4.208374   -1.269598    0.597392
H       -3.903541   -1.706621   -1.149887

37
Ni-K-c_121, G=-1416.587634 a.u., freq(imag)=i307.46
C        4.354236    0.637925   -0.344216
C        3.111877    1.239323   -0.157478
C        1.951932    0.461330   -0.026965
C        2.029892   -0.945862   -0.077009
C        3.293197   -1.541969   -0.259379
C        4.434923   -0.759102   -0.393632
H        5.247429    1.246895   -0.450561
H        3.049431    2.324003   -0.113253
H        3.364631   -2.625160   -0.299870
H        5.398608   -1.240912   -0.540630
P        0.285842    1.139411    0.268728
C        0.302809    2.769709   -0.623052
H       -0.654147    3.284854   -0.500101
H        1.095358    3.424175   -0.245825
H        0.468483    2.599640   -1.691202
C        0.359156    1.674832    2.045585
H       -0.573849    2.164972    2.341402
H        0.496399    0.786179    2.668289
H        1.195843    2.360895    2.215919
S        0.598242   -1.976228    0.096188
Ni      -1.196364   -0.625202    0.050155
C       -3.111412    0.516783   -0.504615
C       -2.601107    0.850942   -1.910318
H       -4.163884    0.276499   -0.652472
H       -1.582234    1.240450   -1.930510
H       -3.259147    1.607005   -2.368965
H       -2.627564   -0.033325   -2.557548
C       -3.133445    1.654639    0.517732
H       -2.178444    2.167453    0.629974
H       -3.877652    2.409137    0.217171
H       -3.429698    1.290527    1.508860
C       -2.168850   -2.272093    0.462072
C       -3.280124   -1.436762    0.154390
H       -1.933577   -2.477327    1.504593
H       -1.911160   -3.065788   -0.234523
H       -3.916507   -1.110471    0.974681
H       -3.828124   -1.693737   -0.748393

41
Ni-K-c_122, G=-1456.250830 a.u., freq(imag)=i276.64
C        4.281995    0.988196   -0.255037
C        3.018366    1.506093    0.025457
C        1.881661    0.682355    0.002231
C        2.052109   -0.675802   -0.303874
C        3.313686   -1.198419   -0.608254
C        4.429603   -0.363379   -0.576200
H        5.149511    1.640552   -0.232469
H        2.922455    2.561171    0.264349
H        3.423282   -2.244977   -0.877227
H        5.410027   -0.765916   -0.811483
P        0.185108    1.310080    0.334747
C        0.160086    2.932839   -0.556413
H       -0.809226    3.421415   -0.425382
H        0.935877    3.605873   -0.179136
H        0.323814    2.770885   -1.625789
C        0.261571    1.815003    2.115583
H       -0.671211    2.305919    2.408165
H        0.395577    0.929818    2.744155
H        1.094364    2.502797    2.293869
S        0.629286   -1.786616   -0.357210
C        0.961530   -2.828337    1.123549
H        0.934802   -2.230144    2.035770
H        0.195638   -3.604987    1.153802
H        1.940334   -3.295886    1.003767
Ni      -1.257357   -0.528503   -0.039108
C       -3.189411    0.601435   -0.469978
C       -2.691680    0.979553   -1.865686
H       -4.232066    0.327521   -0.609691
H       -1.662618    1.342115   -1.898629
H       -3.335485    1.781673   -2.258103
H       -2.776938    0.136850   -2.560339
C       -3.216716    1.677400    0.612566
H       -2.282578    2.226979    0.720782
H       -3.999364    2.408796    0.363223
H       -3.475224    1.257822    1.590932
C       -2.177081   -2.224664    0.277222
C       -3.327174   -1.413040    0.094572
H       -1.887396   -2.483967    1.295921
H       -1.957209   -2.977365   -0.478030
H       -3.910721   -1.140943    0.969945
H       -3.916116   -1.618663   -0.793641

31
Ni-K-c_123, G=-1494.105147 a.u., freq(imag)=i234.90
C        4.282458    1.188736    0.253952
C        4.949190   -0.045520    0.086610
C        4.363298   -1.273648   -0.120203
C        2.933102    1.468749    0.255959
C        2.987411   -1.581113   -0.212006
C        1.765907    0.646607    0.098770
C        1.865524   -0.774633   -0.122631
H        4.926681    2.051543    0.403804
H        6.034781   -0.015959    0.124856
H        5.028759   -2.125510   -0.229915
H        2.689288    2.516993    0.406426
H        2.774647   -2.632419   -0.382281
S        0.304933    1.544823    0.197898
Cl       0.368303   -1.669500   -0.316461
Ni      -1.621866    0.457384    0.053198
C       -3.489851   -0.417904    0.500520
C       -2.847350   -0.082359    1.859872
H       -4.534405   -0.119405    0.566243
H       -1.728339   -0.130626    1.906187
H       -3.137410   -0.863463    2.573854
H       -3.161124    0.888300    2.250422
C       -3.388274   -1.892323    0.113538
H       -2.357874   -2.260305    0.106531
H       -3.942363   -2.496579    0.843204
H       -3.824932   -2.088483   -0.870029
C       -2.137707    1.067755   -1.665421
C       -3.427185    0.709055   -1.108446
H       -1.704915    0.428412   -2.434838
H       -1.895466    2.123841   -1.766282
H       -3.996640   -0.041460   -1.651074
H       -4.037637    1.542304   -0.766238

35
Ni-K-c_124, G=-1471.983896 a.u., freq(imag)=i238.92
C       -4.177691   -1.513935    0.314034
C       -4.859034   -0.294853    0.460105
C       -4.306442    0.967871    0.358661
C       -2.831297   -1.742643    0.090023
C       -2.978604    1.334503    0.071021
C       -1.719673   -0.868703   -0.082317
C       -1.829701    0.576613   -0.150310
H       -4.784240   -2.411106    0.410322
H       -5.924064   -0.352420    0.667551
H       -4.986347    1.804745    0.497111
H       -2.552638   -2.792689    0.051046
H       -2.849696    2.408328    0.008326
S       -0.226419   -1.722894   -0.267951
S       -0.320188    1.399273   -0.582623
C       -0.711615    3.186231   -0.569427
H       -1.018104    3.533430    0.420485
H        0.229925    3.672755   -0.837803
H       -1.459294    3.439583   -1.325149
Ni       1.642156   -0.559386    0.012729
C        3.405962    0.236413    0.862978
C        2.571701   -0.257744    2.059428
H        4.433217   -0.070093    1.050547
H        1.460548   -0.201865    1.940041
H        2.751918    0.421997    2.902187
H        2.829204   -1.274481    2.364600
C        3.343965    1.747736    0.646894
H        2.317417    2.114525    0.553922
H        3.796844    2.255767    1.508216
H        3.900765    2.057163   -0.242705
C        2.443809   -1.000968   -1.650331
C        3.618652   -0.700311   -0.858278
H        2.126071   -0.288353   -2.410801
H        2.238701   -2.041674   -1.892771
H        4.252380    0.107683   -1.215758
H        4.182528   -1.563810   -0.511497

29
Ni-K-c_125, G=-1455.644893 a.u., freq(imag)=i298.07
C        3.432590    1.132772    0.000755
C        2.151964    0.590951    0.000189
C        1.863993   -0.779071   -0.000776
C        2.995251   -1.627246   -0.001109
C        4.289680   -1.119779   -0.000548
C        4.520168    0.260920    0.000380
H        3.574086    2.208991    0.001489
H        2.828252   -2.700020   -0.001843
H        5.130685   -1.808119   -0.000838
H        5.530971    0.657041    0.000825
S        0.238169   -1.444064   -0.001694
Cl       0.769574    1.725259    0.000742
Ni      -1.146494    0.426437   -0.000413
C       -3.103536   -0.814636    0.001755
C       -2.830919   -1.553421    1.314679
H       -4.178731   -0.639532    0.002532
H       -1.807541   -1.913291    1.420064
H       -3.507151   -2.420738    1.367388
H       -3.058015   -0.915731    2.177363
C       -2.833358   -1.556527   -1.309891
H       -1.810110   -1.916361   -1.416629
H       -3.509413   -2.424183   -1.359108
H       -3.062439   -0.920990   -2.173637
C       -2.133064    2.090645   -0.002021
C       -3.257280    1.209423   -0.000844
H       -1.895866    2.624749   -0.922346
H       -1.896044    2.627291    0.916864
H       -3.851750    1.184827   -0.911104
H       -3.851501    1.187253    0.909636

33
Ni-K-c_126, G=-1433.531226 a.u., freq(imag)=i290.02
C       -2.078239    0.427133   -0.187103
C       -1.790808   -0.926579    0.074950
C       -2.885547   -1.816933    0.091236
C       -4.179374   -1.370576   -0.157342
C       -4.436992   -0.021918   -0.434745
C       -3.375213    0.879363   -0.452220
H       -2.699385   -2.867306    0.294214
H       -4.999376   -2.084429   -0.144143
H       -5.447354    0.318286   -0.641084
H       -3.545652    1.930113   -0.673029
S       -0.722812    1.599103   -0.171811
S       -0.153351   -1.497433    0.367042
C       -0.786386    2.143845    1.586285
H       -0.699456    1.275750    2.241811
H        0.046580    2.830544    1.754875
H       -1.732531    2.662450    1.756908
Ni       1.160285    0.345567   -0.147032
C        3.112001   -0.908335   -0.016627
C        2.796872   -1.938649   -1.101876
H        4.175120   -0.699985   -0.128965
H        1.783784   -2.337334   -1.049873
H        3.503979   -2.777754   -1.004494
H        2.943427   -1.510508   -2.101242
C        2.958499   -1.340906    1.443936
H        1.966905   -1.715903    1.698013
H        3.687106   -2.141179    1.649361
H        3.192643   -0.513383    2.125057
C        2.104715    1.973492   -0.657324
C        3.225925    1.103755   -0.535275
H        1.965550    2.744454    0.101237
H        1.766483    2.252597   -1.654330
H        3.897041    1.286118    0.300280
H        3.733056    0.822710   -1.454766

33
Ni-K-c_127, G=-1495.303587 a.u., freq(imag)=i265.16
C       -3.281504    1.364613   -0.288971
C       -2.070035    0.743843   -0.011197
C       -1.910698   -0.644908   -0.049610
C       -3.019920   -1.427605   -0.395446
C       -4.247065   -0.825638   -0.676845
C       -4.376763    0.562810   -0.621644
H       -3.370478    2.444987   -0.251343
H       -2.912274   -2.506657   -0.445233
H       -5.098941   -1.442633   -0.943797
H       -5.329371    1.033195   -0.843896
S       -0.339298   -1.430192    0.300458
C       -0.422155   -1.605780    2.132817
H       -1.255552   -2.262689    2.388365
H        0.515778   -2.068469    2.449114
H       -0.539200   -0.632736    2.612965
Cl      -0.678476    1.771511    0.404205
Ni       1.257599    0.437214    0.060683
C        3.021752   -0.650196   -0.757349
C        2.275847   -0.810000   -2.086569
H        4.060820   -0.482604   -1.031296
H        1.206610   -1.021164   -1.996345
H        2.719059   -1.664903   -2.617671
H        2.403366    0.070170   -2.724676
C        3.045109   -1.842242    0.201814
H        2.068152   -2.290092    0.388148
H        3.671606   -2.626490   -0.245476
H        3.500154   -1.580307    1.162743
C        2.291057    1.990893    0.476227
C        3.370329    1.187226   -0.006185
H        2.175193    2.124260    1.553561
H        1.971336    2.837146   -0.131341
H        4.079044    0.808282    0.726370
H        3.829065    1.528005   -0.930369

35
Ni-K-c_128, G=-764.232215 a.u., freq(imag)=i264.63
C        3.057120    1.369749   -0.030607
C        0.772415    2.354293    0.015346
C        3.474712    0.086601   -0.031344
C        1.190148   -0.000143    0.006499
H        4.470296   -0.329762   -0.044357
N        2.335217   -0.726056   -0.005084
N        1.666023    1.298218   -0.007050
C        2.482284   -2.185999   -0.029114
H        2.676482   -2.525699   -1.050247
H        3.324942   -2.460663    0.609102
H        1.583386   -2.660331    0.347767
H        1.201978    3.355638    0.030490
H        3.600679    2.301978   -0.039811
N       -0.478186    2.102915    0.021608
C       -1.385470    3.253229    0.068148
H       -2.056088    3.228461   -0.793512
H       -1.990498    3.203540    0.976985
H       -0.835068    4.200059    0.061522
Ni      -0.918836    0.118170   -0.009777
C       -1.312154   -2.044242    0.053016
C       -0.688591   -2.304162    1.430867
H       -2.199121   -2.674679    0.064515
H        0.200235   -1.717779    1.664370
H       -0.434031   -3.372674    1.513803
H       -1.422987   -2.099312    2.218093
C       -0.607245   -2.458078   -1.243896
H        0.285063   -1.887008   -1.495863
H       -0.332359   -3.522508   -1.181739
H       -1.298451   -2.363281   -2.088911
C       -2.806927    0.613085   -0.138913
C       -3.014417   -0.775897   -0.103810
H       -2.906100    1.131787   -1.091358
H       -3.048673    1.195963    0.747465
H       -3.299709   -1.280879   -1.021823
H       -3.425202   -1.207742    0.803792

31
Ni-K-c_129, G=-744.826257 a.u., freq(imag)=i289.77
C        3.310841   -0.773222   -0.000151
C        1.308076   -2.277743    0.000240
C        3.390193    0.571675   -0.000304
C        1.151061    0.098893    0.000049
H        4.249394    1.225579   -0.000479
N        2.077546    1.074949   -0.000155
N        1.939662   -1.055187    0.000064
C        1.834016    2.521530   -0.000340
H        2.285277    2.965112    0.891139
H        2.281825    2.964430   -0.893909
H        0.765876    2.710871    0.001693
O        0.083189   -2.332920    0.000246
H        1.939298   -3.171704    0.000375
H        4.071592   -1.538971   -0.000153
Ni      -0.867777   -0.549182   -0.000001
C       -2.006593    1.345991    0.000372
C       -1.437962    1.854934   -1.331483
H       -3.030085    1.716849    0.000505
H       -0.409638    1.559773   -1.542802
H       -1.488316    2.954280   -1.339781
H       -2.055185    1.505148   -2.166012
C       -1.438034    1.853982    1.332622
H       -0.409646    1.558870    1.543715
H       -1.488634    2.953313    1.341773
H       -2.055181    1.503418    2.166884
C       -2.470636   -1.600542   -0.000712
C       -3.137991   -0.349206   -0.000518
H       -2.430636   -2.184247    0.919000
H       -2.430052   -2.183665   -0.920772
H       -3.651203   -0.057628    0.912218
H       -3.650723   -0.057049   -0.913345

31
Ni-K-c_130, G=-1067.782537 a.u., freq(imag)=i263.07
C       -3.336803   -0.602901   -0.002616
C       -1.490192   -2.223236    0.021385
C       -3.361457    0.740692   -0.014740
C       -1.136088    0.176454    0.004513
H       -4.191185    1.431114   -0.025633
N       -2.030256    1.189676   -0.006935
N       -1.979796   -0.948870    0.009205
C       -1.779297    2.636284   -0.047151
H       -1.943060    3.009491   -1.061914
H       -2.477225    3.126112    0.635573
H       -0.766278    2.855060    0.263633
H       -2.236890   -3.014913    0.033237
H       -4.126429   -1.338401    0.001958
S        0.117940   -2.533634    0.015730
Ni       0.918554   -0.371505   -0.007625
C        1.807247    1.624042    0.036920
C        1.259783    2.040443    1.408048
H        2.820552    2.019250    0.041745
H        0.270645    1.657691    1.662537
H        1.234329    3.140059    1.469521
H        1.942617    1.703631    2.195896
C        1.228046    2.149988   -1.281372
H        0.236823    1.781793   -1.544713
H        1.191258    3.250120   -1.248547
H        1.896889    1.885635   -2.107817
C        2.650405   -1.347913   -0.078121
C        3.161153   -0.039029   -0.056555
H        2.659772   -1.900362   -1.017000
H        2.727477   -1.954428    0.823284
H        3.574773    0.365741   -0.975072
H        3.632975    0.308105    0.857385

34
Ni-K-c_131, G=-747.030304 a.u., freq(imag)=i206.38
C       -1.905605    0.894735    0.031111
C       -3.268237    1.178182    0.113185
C       -4.182555    0.125154    0.095619
C       -3.687900   -1.170517   -0.008886
C       -2.307079   -1.370533   -0.080204
N       -1.414707   -0.368310   -0.056969
H       -5.249309    0.314837    0.157302
H       -3.598661    2.209576    0.184437
H       -4.350041   -2.029164   -0.035776
H       -1.918698   -2.376301   -0.161371
C       -0.913760    1.962256   -0.000681
H       -1.276591    2.992858    0.038841
N        0.333188    1.688030   -0.104627
C        1.229238    2.847471   -0.227816
H        2.142726    2.686237    0.342668
H        1.506601    2.977340   -1.278695
H        0.745115    3.765933    0.121162
Ni       0.628517   -0.463269   -0.043578
C        2.743739   -0.311390    0.165995
C        2.722039    0.406952    1.522216
H        3.533772   -1.049393    0.281934
H        1.881171    1.079784    1.697336
H        3.648186    0.992352    1.629266
H        2.719185   -0.330677    2.331983
C        3.094899    0.407885   -1.140344
H        2.306783    1.024637   -1.569412
H        3.974372    1.048880   -0.978094
H        3.374521   -0.328210   -1.901585
C        0.512434   -2.425479   -0.130308
C        1.902097   -2.342945   -0.030855
H        0.060617   -2.622455   -1.101768
H       -0.049286   -2.743854    0.745621
H        2.513195   -2.481987   -0.917091
H        2.372654   -2.607521    0.910406

32
Ni-K-c_132, G=-708.526425 a.u., freq(imag)=i266.00
C       -2.135975    0.420732   -0.000109
C       -3.424664   -0.146083   -0.000161
C       -3.229661   -1.529355   -0.000119
C       -1.835882   -1.734258   -0.000042
N       -1.162780   -0.562373   -0.000034
H       -4.364701    0.392057   -0.000223
H       -3.987444   -2.302548   -0.000139
H       -1.319945   -2.685533    0.000011
C       -1.672957    1.748829   -0.000123
H       -2.379912    2.583026   -0.000179
N       -0.386359    1.978613   -0.000070
C        0.061978    3.361291   -0.000086
H       -0.790105    4.053454   -0.000145
H        0.673728    3.575304    0.884261
H        0.673812    3.575256   -0.884386
Ni       0.683516    0.299962    0.000021
C        1.731705   -1.662484    0.000130
C        1.189871   -2.206572   -1.326231
H        2.774835   -1.978135    0.000196
H        0.149317   -1.962056   -1.528959
H        1.295554   -3.303688   -1.336257
H        1.790572   -1.823010   -2.160610
C        1.189735   -2.206481    1.326474
H        0.149158   -1.961959    1.529075
H        1.295426   -3.303595    1.336590
H        1.790344   -1.822855    2.160890
C        2.308475    1.380491    0.000062
C        2.910276    0.106027    0.000133
H        2.306164    1.961267    0.920433
H        2.306247    1.961206   -0.920347
H        3.392489   -0.231794    0.913441
H        3.392586   -0.231850   -0.913103

30
Ni-K-c_133, G=-727.619242 a.u., freq(imag)=i257.40
C       -1.951585   -0.862686   -0.000154
C       -3.343931   -0.798868   -0.000241
C       -3.952172    0.459269   -0.000237
C       -3.135196    1.585005   -0.000146
C       -1.741545    1.423747   -0.000062
N       -1.145275    0.229017   -0.000065
H       -5.033285    0.553176   -0.000303
H       -3.932013   -1.711717   -0.000310
H       -3.555907    2.585054   -0.000138
H       -1.092801    2.292630    0.000009
C       -1.227476   -2.133060   -0.000149
H       -1.781191   -3.080418   -0.000218
O        0.006670   -2.152119   -0.000068
Ni       1.000321   -0.467421    0.000049
C        2.023980    1.411734    0.000173
C        1.417280    1.876539    1.331392
H        3.032208    1.820009    0.000249
H        0.425300    1.481914    1.561565
H        1.344571    2.974013    1.321408
H        2.076689    1.606896    2.162662
C        1.417448    1.876623   -1.331094
H        0.425495    1.482016   -1.561415
H        1.344741    2.974097   -1.321051
H        2.076960    1.607029   -2.162297
C        2.595328   -1.530140    0.000117
C        3.238543   -0.267679    0.000197
H        2.556891   -2.112119   -0.920268
H        2.556774   -2.112177    0.920461
H        3.733103    0.049189   -0.914125
H        3.732987    0.049132    0.914601

32
Ni-K-c_134, G=-728.761387 a.u., freq(imag)=i260.98
C       -1.317409    1.887560    0.010420
H       -1.754848    2.888044    0.048031
N       -0.044281    1.697917   -0.068970
C        0.778747    2.910253   -0.160118
H        1.650804    2.825750    0.490044
H        1.137013    3.035025   -1.187264
H        0.212536    3.805032    0.120771
C       -2.221464    0.779797    0.034534
C       -3.576263    0.615443    0.110317
O       -1.613135   -0.460844   -0.060244
C       -3.825353   -0.791012    0.061088
H       -4.310345    1.405415    0.190371
C       -2.616499   -1.404091   -0.041115
H       -4.786643   -1.283621    0.095092
H       -2.305345   -2.433059   -0.112282
Ni       0.473450   -0.424469   -0.047242
C        2.623031   -0.278151    0.130879
C        2.549991    0.434789    1.487433
H        3.496133   -0.922128    0.212673
H        1.659968    1.043400    1.656178
H        3.426588    1.092415    1.581000
H        2.608851   -0.295984    2.300597
C        2.837779    0.500477   -1.170884
H        1.987059    1.088786   -1.513070
H        3.685866    1.186847   -1.034220
H        3.107009   -0.187667   -1.978694
C        0.463980   -2.345361   -0.132229
C        1.868594   -2.204223   -0.031294
H        0.031279   -2.595244   -1.102110
H       -0.080950   -2.704203    0.741257
H        2.466542   -2.394195   -0.918366
H        2.336131   -2.501060    0.903305

34
Ni-K-c_135, G=-1033.619359 a.u., freq(imag)=i255.43
C       -2.084185    0.855540   -0.000320
C       -3.473357    1.037888   -0.000526
C       -4.323533   -0.063507   -0.000269
C       -3.751741   -1.330716    0.000213
C       -2.361214   -1.442537    0.000367
N       -1.519044   -0.395049    0.000083
H       -5.401005    0.067863   -0.000426
H       -3.869817    2.047711   -0.000868
H       -4.356243   -2.231000    0.000461
H       -1.920498   -2.428122    0.000727
C       -1.201795    2.008701   -0.000446
H       -1.657002    2.995246   -0.000750
C        1.339318    3.335734   -0.000101
H        1.978843    3.411466    0.885234
H        1.977822    3.411972   -0.886135
H        0.627937    4.165670    0.000549
P        0.441989    1.722361   -0.000004
Ni       0.577668   -0.602288    0.000144
C        2.872977   -0.651547    0.000249
C        3.112154    0.087687    1.317251
H        3.613072   -1.447541    0.000338
H        2.588674    1.040930    1.403415
H        4.189328    0.290963    1.408637
H        2.829823   -0.523585    2.181254
C        3.112670    0.087973   -1.316501
H        2.589034    1.041136   -1.402771
H        4.189838    0.291495   -1.407358
H        2.830830   -0.523204   -2.180728
C        0.430204   -2.531332   -0.000312
C        1.840414   -2.503628   -0.000360
H       -0.078979   -2.794300   -0.926804
H       -0.078813   -2.794919    0.926094
H        2.352218   -2.784380   -0.916019
H        2.352246   -2.784958    0.915104

30
Ni-K-c_136, G=-1050.581460 a.u., freq(imag)=i203.58
C        2.004970    0.791325   -0.000021
C        3.400086    0.654463   -0.000008
C        3.962994   -0.621176    0.000045
C        3.101492   -1.711155    0.000083
C        1.716696   -1.487934    0.000066
N        1.154957   -0.275463    0.000016
H        5.040015   -0.754151    0.000056
H        4.024629    1.542057   -0.000039
H        3.475525   -2.729470    0.000124
H        1.044290   -2.335436    0.000095
C        1.418620    2.111707   -0.000076
H        2.095142    2.965479   -0.000106
S       -0.197900    2.383426   -0.000095
Ni      -1.071323    0.278571   -0.000016
C       -1.813141   -1.696509    0.000057
C       -1.208297   -2.118129    1.344568
H       -2.811569   -2.125732    0.000069
H       -0.281264   -1.618290    1.631717
H       -1.013800   -3.201668    1.329044
H       -1.931492   -1.938449    2.146661
C       -1.208284   -2.118233   -1.344416
H       -0.281248   -1.618418   -1.631593
H       -1.013791   -3.201772   -1.328807
H       -1.931472   -1.938613   -2.146529
C       -2.800119    1.267127   -0.000062
C       -3.288762   -0.044903   -0.000014
H       -2.828537    1.845339   -0.922372
H       -2.828545    1.845411    0.922202
H       -3.698319   -0.451210   -0.919331
H       -3.698328   -0.451139    0.919331

28
Ni-K-c_137, G=-689.129904 a.u., freq(imag)=i295.88
C        2.153060   -0.599719   -0.000006
C        3.444354   -0.018340   -0.000009
C        3.240034    1.355448   -0.000006
C        1.835070    1.552011   -0.000001
N        1.172342    0.387442   -0.000002
H        4.388194   -0.549217   -0.000012
H        3.991565    2.134701   -0.000006
H        1.311122    2.500575    0.000002
C        1.680448   -1.913847   -0.000008
H        2.367438   -2.769023   -0.000011
O        0.434638   -2.159581   -0.000005
Ni      -0.650778   -0.536793    0.000000
C       -1.904770    1.308826    0.000008
C       -1.361969    1.874165   -1.318750
H       -2.955256    1.599595    0.000012
H       -0.300163    1.696007   -1.482861
H       -1.534753    2.961732   -1.340361
H       -1.907617    1.447237   -2.169016
C       -1.361962    1.874157    1.318768
H       -0.300156    1.695998    1.482872
H       -1.534747    2.961723    1.340387
H       -1.907605    1.447222    2.169034
C       -2.169989   -1.705438   -0.000001
C       -2.892534   -0.481528    0.000003
H       -2.099258   -2.286556    0.918347
H       -2.099260   -2.286550   -0.918354
H       -3.425832   -0.216553    0.910399
H       -3.425834   -0.216546   -0.910389

28
Ni-K-c_138, G=-1012.102779 a.u., freq(imag)=i279.32
C        2.220830    0.319474   -0.000071
C        3.426440   -0.445603   -0.000131
C        3.042498   -1.770530   -0.000148
C        1.617853   -1.768964   -0.000098
N        1.109928   -0.533021   -0.000052
H        4.430321   -0.040084   -0.000157
H        3.675314   -2.648587   -0.000191
H        0.980735   -2.643306   -0.000096
C        2.033167    1.686002   -0.000034
H        2.896667    2.349322   -0.000050
S        0.485008    2.368831    0.000035
Ni      -0.713757    0.414572    0.000035
C       -1.910138   -1.450533    0.000036
C       -1.406740   -2.025525    1.329513
H       -2.971715   -1.696345    0.000067
H       -0.363996   -1.815096    1.560322
H       -1.544685   -3.119106    1.330319
H       -2.010088   -1.629414    2.155532
C       -1.406834   -2.025464   -1.329504
H       -0.364107   -1.815021   -1.560379
H       -1.544777   -3.119045   -1.330350
H       -2.010243   -1.629316   -2.155461
C       -2.249630    1.639394    0.000117
C       -2.935502    0.403581    0.000114
H       -2.210604    2.221469   -0.918700
H       -2.210539    2.221427    0.918958
H       -3.444213    0.106998   -0.913258
H       -3.444149    0.106958    0.913507

28
Ni-K-c_139, G=-709.375424 a.u., freq(imag)=i192.43
C        2.406658   -0.485979   -0.164411
C        3.785807   -0.345494   -0.189393
C        4.057047    1.028457   -0.005932
C        2.832487    1.638984    0.115700
O        1.824734    0.746724    0.023858
H        4.503311   -1.144357   -0.322891
H        5.022621    1.511911    0.031160
H        2.538993    2.668225    0.264142
C        1.607009   -1.648660   -0.306715
H        2.160704   -2.579838   -0.481076
O        0.359917   -1.730637   -0.262127
Ni      -1.063833   -0.546149   -0.005580
C       -2.698665    0.735238   -0.303985
C       -2.745070   -0.268209   -1.479810
H       -3.736263    0.914931   -0.026760
H       -1.761078   -0.656351   -1.845103
H       -3.120321    0.267827   -2.359674
H       -3.398654   -1.121352   -1.282971
C       -2.005032    2.055968   -0.644720
H       -0.950694    1.922499   -0.915156
H       -2.505152    2.521263   -1.502850
H       -2.053175    2.761804    0.189895
C       -1.072754   -0.288285    1.854147
C       -2.380192    0.258247    1.503582
H       -0.294132    0.402715    2.176068
H       -1.033719   -1.269381    2.326505
H       -2.559605    1.279160    1.835677
H       -3.226494   -0.397178    1.704636

28
Ni-K-c_140, G=-1032.319008 a.u., freq(imag)=i263.24
C        2.459383    1.510091   -0.000067
C        3.749894    1.063340   -0.000090
C        3.687986   -0.353212   -0.000058
C        2.353498   -0.706548   -0.000016
O        1.585233    0.457911   -0.000022
H        2.020835    2.494786   -0.000076
H        4.636318    1.681732   -0.000126
H        4.519356   -1.045361   -0.000064
C        1.657988   -1.929302    0.000030
H        2.261475   -2.835979    0.000038
S        0.006357   -2.044414    0.000074
Ni      -0.543238    0.322184    0.000007
C       -2.799562    0.079839    0.000019
C       -2.846892   -0.694323    1.319861
H       -3.704266    0.684420   -0.000006
H       -2.057415   -1.434447    1.456313
H       -3.804785   -1.232824    1.354850
H       -2.829350   -0.015432    2.178850
C       -2.846910   -0.694426   -1.319761
H       -2.057374   -1.434485   -1.456222
H       -3.804756   -1.233019   -1.354640
H       -2.829495   -0.015593   -2.178799
C       -0.688026    2.219962   -0.000074
C       -2.093998    1.973955   -0.000026
H       -0.230898    2.577529   -0.924604
H       -0.230848    2.577589    0.924409
H       -2.630969    2.220469   -0.912346
H       -2.630915    2.220532    0.912311

39
Ni-K-c_141, G=-879.317768 a.u., freq(imag)=i281.20
C       -2.593842    1.209775    0.010874
C       -1.697063   -1.100614   -0.000291
C       -3.020390   -1.554743    0.030058
C       -4.100280   -0.639702    0.050607
C       -3.927230    0.726236    0.040636
C       -1.967526    2.434415   -0.006025
C       -0.292927    0.865957   -0.022455
H       -3.219719   -2.617239    0.037605
H       -5.109549   -1.044149    0.073990
H       -4.758022    1.421574    0.053869
H       -2.373613    3.433251   -0.005619
N       -0.597805    2.200576   -0.022651
N       -1.536363    0.288976   -0.001031
C        0.310494    3.339203   -0.118591
H        0.427760    3.652032   -1.161299
H       -0.114070    4.168857    0.453040
H        1.283801    3.095194    0.291456
N       -0.544269   -1.775811   -0.034968
C       -0.722795   -3.219609   -0.054231
H        0.231284   -3.736136   -0.126981
H       -1.226450   -3.581855    0.856915
H       -1.334602   -3.539295   -0.912871
Ni       1.089104   -0.658003   -0.017424
C        2.885757    0.670679    0.070604
C        2.605644    1.338245    1.424262
H        3.965353    0.519653    0.102900
H        1.554156    1.527213    1.636981
H        3.161127    2.289003    1.499301
H        2.978797    0.695364    2.231406
C        2.696955    1.432539   -1.247733
H        1.661805    1.619792   -1.526255
H        3.231970    2.396601   -1.209024
H        3.146437    0.856590   -2.066457
C        2.150330   -2.317907   -0.046341
C        3.230589   -1.424152   -0.001164
H        1.902357   -2.797445   -0.990332
H        1.881697   -2.862306    0.855399
H        3.822595   -1.281978   -0.901424
H        3.794753   -1.348769    0.924552

43
Ni-K-c_142, G=-918.988359 a.u., freq(imag)=i271.64
C        2.509365    1.404224   -0.129866
C        1.782599   -0.923792   -0.043477
C        3.060336   -1.320175   -0.292840
C        4.101953   -0.350426   -0.491480
C        3.844621    0.985145   -0.388755
C        1.849380    2.596877    0.012416
C        0.242942    0.964099    0.147292
H        3.313477   -2.371877   -0.315512
H        5.106533   -0.702199   -0.699532
H        4.621790    1.731533   -0.508720
H        2.221272    3.609011   -0.002306
N        0.508079    2.307317    0.180864
N        1.498313    0.430109   -0.014554
C       -0.435148    3.395308    0.464832
H       -0.560144    3.510876    1.544715
H       -0.026915    4.319027    0.051484
H       -1.398249    3.200397    0.005964
N        0.643840   -1.747904    0.294875
C        0.757175   -3.083233   -0.351929
H        1.653450   -3.610799   -0.008212
H       -0.105000   -3.688833   -0.082250
H        0.797094   -2.962353   -1.435656
C        0.606373   -1.930928    1.787553
H       -0.287960   -2.497905    2.051641
H        1.496468   -2.475281    2.124975
H        0.568170   -0.955546    2.274446
Ni      -1.137345   -0.568696   -0.051722
C       -2.946416    0.707304   -0.213790
C       -2.563086    1.523484   -1.452478
H       -4.010673    0.527627   -0.355022
H       -1.503649    1.755668   -1.552735
H       -3.132189    2.466522   -1.455108
H       -2.858334    0.982651   -2.358877
C       -2.884484    1.292861    1.201952
H       -1.884002    1.488253    1.583436
H       -3.457098    2.233408    1.227841
H       -3.374481    0.610876    1.906467
C       -2.115130   -2.226618   -0.403708
C       -3.235824   -1.384159   -0.480200
H       -2.013035   -2.861316    0.475707
H       -1.705639   -2.627441   -1.329285
H       -3.947515   -1.399837    0.339972
H       -3.667259   -1.185471   -1.456644

35
Ni-K-c_143, G=-859.936410 a.u., freq(imag)=i316.17
C        2.723077    0.849272    0.001799
C        1.602776   -1.369426    0.005351
C        2.856913   -1.962023    0.009879
C        4.027164   -1.157660    0.012016
C        3.996164    0.219510    0.008366
C        2.210778    2.128926   -0.000782
C        0.398490    0.720069    0.001504
H        2.916650   -3.043535    0.010908
H        4.991135   -1.660656    0.015925
H        4.899223    0.818498    0.008874
H        2.703825    3.088092   -0.001213
N        0.823849    2.015723    0.002704
N        1.585064    0.030256    0.002883
C       -0.015492    3.206667   -0.055862
H        0.424030    3.982891    0.576716
H       -0.081877    3.581475   -1.082849
H       -1.013800    2.979609    0.306580
O        0.445040   -1.928891    0.001583
Ni      -1.070241   -0.733083   -0.009746
C       -2.925585    0.546833    0.032061
C       -2.646798    1.318517   -1.265507
H       -4.012129    0.450938    0.034088
H       -1.592890    1.508706   -1.461442
H       -3.179373    2.283563   -1.243443
H       -3.039213    0.758828   -2.123326
C       -2.630806    1.212311    1.384251
H       -1.572831    1.377272    1.586865
H       -3.156874    2.179598    1.443447
H       -3.019941    0.590555    2.199740
C       -2.115438   -2.360000   -0.059855
C       -3.218361   -1.469265   -0.042077
H       -1.846741   -2.901432    0.844721
H       -1.829176   -2.844028   -0.991410
H       -3.819075   -1.439134    0.864649
H       -3.804198   -1.378008   -0.954582

43
Ni-K-c_144, G=-1205.628817 a.u., freq(imag)=i222.01
C        2.450971    1.684167   -0.089612
C        1.934338   -0.694684   -0.074194
C        3.261670   -0.969370   -0.213669
C        4.231613    0.082993   -0.316926
C        3.834696    1.386664   -0.244622
C        1.699785    2.822036    0.026511
C        0.207968    1.071887    0.071898
H        3.593768   -2.001888   -0.232887
H        5.279391   -0.169770   -0.437346
H        4.543507    2.205619   -0.301819
H        1.996828    3.858634    0.044419
N        0.379112    2.435373    0.127070
N        1.516022    0.633222   -0.043135
C       -0.622731    3.480233    0.378496
H       -0.737433    3.634410    1.454448
H       -0.267845    4.405104   -0.079592
H       -1.578555    3.219479   -0.055511
C        0.887836   -3.239058   -0.962618
H        1.879822   -3.656001   -0.763687
H        0.147525   -4.029481   -0.809484
H        0.840529   -2.910697   -2.004794
C        0.769690   -2.518374    1.852363
H       -0.021397   -3.243823    2.066698
H        1.740851   -3.015294    1.939167
H        0.709136   -1.713371    2.590025
P        0.525897   -1.823563    0.158528
Ni      -1.244003   -0.468871   -0.054895
C       -2.996920    0.810908   -0.134039
C       -2.709678    1.600934   -1.416361
H       -4.053460    0.568115   -0.224435
H       -1.662721    1.842128   -1.601271
H       -3.291812    2.536875   -1.416732
H       -3.056535    1.025247   -2.282548
C       -2.901143    1.424912    1.267949
H       -1.892048    1.611037    1.633607
H       -3.462259    2.372781    1.299927
H       -3.383102    0.755109    1.989712
C       -2.161347   -2.264942   -0.299978
C       -3.246964   -1.375394   -0.319453
H       -2.027300   -2.898340    0.575199
H       -1.833106   -2.695395   -1.243102
H       -3.896747   -1.337934    0.548695
H       -3.728043   -1.178333   -1.271575

35
Ni-K-c_145, G=-1182.907534 a.u., freq(imag)=i295.51
C       -2.682376    1.062597   -0.000311
C       -1.849562   -1.243753    0.009044
C       -3.157417   -1.675413    0.026152
C       -4.239947   -0.753434    0.033479
C       -4.024667    0.600704    0.020397
C       -2.063231    2.286001   -0.016590
C       -0.373969    0.721597   -0.017273
H       -3.345891   -2.742595    0.032196
H       -5.255478   -1.139288    0.048003
H       -4.836138    1.319650    0.023397
H       -2.475284    3.282591   -0.023541
N       -0.698350    2.056022   -0.023769
N       -1.625972    0.131970   -0.001527
C        0.194537    3.209910   -0.109426
H        0.328663    3.513916   -1.151995
H       -0.259469    4.035356    0.444838
H        1.160683    2.987588    0.325317
S       -0.434093   -2.236307   -0.005789
Ni       1.178172   -0.657374   -0.019600
C        2.899915    0.748154    0.084668
C        2.563769    1.370378    1.448041
H        3.986355    0.664417    0.124561
H        1.500299    1.466317    1.666952
H        3.036781    2.363309    1.541557
H        2.990478    0.746765    2.243336
C        2.665098    1.505603   -1.228848
H        1.622503    1.594536   -1.529861
H        3.102448    2.516889   -1.174346
H        3.183807    0.982277   -2.041644
C        2.317367   -2.296313   -0.108594
C        3.327838   -1.316525   -0.036306
H        2.108662   -2.769843   -1.064689
H        2.111367   -2.902511    0.769726
H        3.911691   -1.121260   -0.932155
H        3.891317   -1.243711    0.890252

39
Ni-K-c_146, G=-1222.563957 a.u., freq(imag)=i270.81
C       -2.633176    1.276574   -0.069456
C       -1.884884   -1.027964   -0.194435
C       -3.169946   -1.436825   -0.376918
C       -4.241253   -0.482949   -0.404389
C       -3.979293    0.847049   -0.242794
C       -1.999515    2.477570    0.106905
C       -0.339900    0.886225    0.069387
H       -3.377048   -2.495052   -0.491700
H       -5.257359   -0.833110   -0.548538
H       -4.768994    1.590407   -0.250280
H       -2.398451    3.477728    0.172366
N       -0.647484    2.218082    0.193300
N       -1.593010    0.323932   -0.070964
C        0.272462    3.347365    0.375874
H        0.448981    3.847331   -0.579880
H       -0.186111    4.053192    1.071632
H        1.214145    3.008076    0.788601
S       -0.475403   -2.096784   -0.093017
C       -0.510083   -2.542282    1.698802
H       -1.403471   -3.137824    1.894356
H        0.380416   -3.145552    1.889056
H       -0.495013   -1.644774    2.318588
Ni       1.228311   -0.527657   -0.161554
C        2.954093    0.815353   -0.002612
C        2.715565    1.181091    1.468709
H        4.034563    0.697527   -0.053471
H        1.671294    1.256664    1.773356
H        3.213891    2.139035    1.687588
H        3.187239    0.433333    2.116591
C        2.643957    1.777892   -1.152577
H        1.586795    1.934927   -1.358687
H        3.109521    2.754352   -0.947983
H        3.098205    1.402891   -2.076580
C        2.295161   -2.130990   -0.656824
C        3.352505   -1.210162   -0.545299
H        1.942972   -2.413270   -1.647726
H        2.201934   -2.904550    0.104630
H        3.818594   -0.848990   -1.456937
H        4.020940   -1.311191    0.304220

34
Ni-K-c_147, G=-1227.456169 a.u., freq(imag)=i274.22
C        4.221337   -1.135285   -0.000122
C        2.943485   -1.697747   -0.000086
C        1.720688   -1.030111   -0.000052
C        4.612761    0.209092   -0.000135
C        1.433693    0.331160   -0.000045
C        3.809835    1.347050   -0.000113
C        2.413762    1.428883   -0.000074
H        5.033127   -1.858333   -0.000145
H        2.895094   -2.782460   -0.000084
H        5.684752    0.385609   -0.000165
H        4.332180    2.301443   -0.000129
C        0.310362    2.193091   -0.000015
H       -0.560802    2.832266    0.000009
C        1.633835    2.602352   -0.000053
H        1.998772    3.620340   -0.000065
N        0.168781    0.830177   -0.000009
Cl       0.284705   -2.065990   -0.000011
Ni      -1.473024   -0.467774    0.000043
C       -3.113734    0.981574    0.000086
C       -2.722415    1.626251   -1.335225
H       -4.201498    1.008376    0.000115
H       -1.658576    1.618864   -1.572116
H       -3.059266    2.673527   -1.326453
H       -3.246395    1.130674   -2.159297
C       -2.722339    1.626284    1.335358
H       -1.658487    1.618895    1.572191
H       -3.059185    2.673561    1.326578
H       -3.246278    1.130730    2.159470
C       -2.651873   -1.998987    0.000117
C       -3.659554   -0.999428    0.000129
H       -2.471006   -2.553163    0.921730
H       -2.471077   -2.553198   -0.921489
H       -4.233567   -0.871956    0.913942
H       -4.233628   -0.871984   -0.913650

34
Ni-K-c_148, G=-1227.489074 a.u., freq(imag)=i259.01
C        2.903334   -1.951350    0.000078
C        1.716005   -1.260069    0.000053
C        1.638431    0.152125   -0.000033
C        2.885084    0.859514   -0.000093
C        4.110522    0.143079   -0.000067
C        4.120912   -1.232367    0.000016
H        2.905581   -3.036226    0.000144
C        2.838771    2.274491   -0.000177
H        5.040846    0.703028   -0.000114
H        5.057999   -1.779035    0.000036
C        1.618884    2.906524   -0.000198
C        0.447029    2.125065   -0.000136
H        3.766792    2.839189   -0.000223
H        1.535684    3.987675   -0.000261
H       -0.510729    2.627601   -0.000154
N        0.421866    0.794484   -0.000056
Cl       0.198457   -2.153593    0.000132
Ni      -1.429032   -0.461251    0.000046
C       -2.940243    1.052705   -0.000020
C       -2.517497    1.658524   -1.345953
H       -4.024688    1.134420   -0.000009
H       -1.471433    1.524045   -1.625966
H       -2.725004    2.738776   -1.329834
H       -3.125151    1.229399   -2.149126
C       -2.517459    1.658674    1.345834
H       -1.471387    1.524228    1.625832
H       -2.724969    2.738923    1.329601
H       -3.125090    1.229637    2.149073
C       -2.676816   -1.960184    0.000145
C       -3.634719   -0.922645    0.000100
H       -2.506469   -2.514212    0.922998
H       -2.506490   -2.514312   -0.922652
H       -4.191418   -0.746409    0.916088
H       -4.191444   -0.746511   -0.915892

34
Ni-K-c_149, G=-867.097572 a.u., freq(imag)=i273.35
C        4.064281   -1.394025   -0.000329
C        2.750586   -1.866643   -0.000148
C        1.603334   -1.090296    0.000005
C        4.550350   -0.077336   -0.000359
C        1.423427    0.282651    0.000014
C        3.844388    1.124869   -0.000207
C        2.457172    1.316419   -0.000027
H        4.825861   -2.169445   -0.000449
H        2.593749   -2.941306   -0.000120
H        5.632825    0.015089   -0.000501
H        4.445365    2.031748   -0.000228
C        0.389870    2.189286    0.000282
H       -0.453324    2.867821    0.000421
C        1.736624    2.529633    0.000154
H        2.151955    3.528055    0.000183
N        0.184244    0.836719    0.000184
F        0.413240   -1.782310    0.000191
Ni      -1.378320   -0.514607    0.000223
C       -3.228888    0.703055   -0.000126
C       -2.860883    1.393063   -1.319806
H       -4.317122    0.661352   -0.000224
H       -1.791206    1.531613   -1.486410
H       -3.330061    2.387184   -1.327972
H       -3.264969    0.839595   -2.173742
C       -2.861224    1.393180    1.319605
H       -1.791577    1.531547    1.486592
H       -3.330195    2.387402    1.327483
H       -3.265725    0.839900    2.173463
C       -2.371727   -2.117328    0.000049
C       -3.509480   -1.246462   -0.000288
H       -2.118976   -2.647523    0.920459
H       -2.118553   -2.647656   -0.920166
H       -4.105756   -1.231566    0.909433
H       -4.105175   -1.231448   -0.910389

34
Ni-K-c_150, G=-867.129489 a.u., freq(imag)=i274.76
C       -2.664047   -2.130960   -0.000104
C       -1.556872   -1.332550   -0.000063
C       -1.590828    0.072718   -0.000024
C       -2.877033    0.691503   -0.000027
C       -4.039415   -0.125490   -0.000070
C       -3.934080   -1.499469   -0.000108
H       -2.565689   -3.211106   -0.000133
C       -2.904729    2.108266    0.000013
H       -5.014919    0.351024   -0.000073
H       -4.826109   -2.116806   -0.000140
C       -1.717900    2.805931    0.000053
C       -0.497975    2.097273    0.000052
H       -3.859295    2.626768    0.000012
H       -1.699172    3.890179    0.000084
H        0.436678    2.646559    0.000083
N       -0.409672    0.770743    0.000016
F       -0.293654   -1.889893   -0.000057
Ni       1.310885   -0.531626    0.000007
C        3.030811    0.803587    0.000070
C        2.630590    1.455991    1.330997
H        4.119035    0.828499    0.000087
H        1.561710    1.458487    1.553113
H        2.971266    2.501257    1.322128
H        3.138142    0.959450    2.164216
C        2.630630    1.456065   -1.330832
H        1.561756    1.458573   -1.552980
H        2.971306    2.501330   -1.321896
H        3.138205    0.959569   -2.164064
C        2.405441   -2.081888   -0.000018
C        3.483137   -1.149109    0.000024
H        2.172557   -2.618342   -0.921191
H        2.172528   -2.618391    0.921120
H        4.070725   -1.074420   -0.911892
H        4.070697   -1.074469    0.911962

36
Ni-K-c_151, G=-823.188217 a.u., freq(imag)=i177.03
C       -2.673500    1.920206   -0.000044
C       -1.436921    1.131542   -0.000020
C       -3.880174    1.291434    0.000064
C       -1.619413   -0.306056    0.000105
C       -2.908159   -0.949760    0.000237
C       -4.021891   -0.160424    0.000216
C       -2.604615   -2.371008    0.000310
H       -3.310754   -3.189560    0.000413
C       -1.246721   -2.461613    0.000207
H       -4.789896    1.884058    0.000033
H       -5.023090   -0.582957    0.000300
H       -0.634760   -3.351091    0.000208
N       -0.634404   -1.177742    0.000074
H       -2.622074    3.002629   -0.000187
C        0.063687    2.980081   -0.000413
H        1.138517    3.150224    0.000853
H       -0.360253    3.460983   -0.890639
H       -0.362546    3.461923    0.888190
N       -0.205075    1.542482   -0.000156
Ni       1.179767   -0.469101   -0.000067
C        2.966906    0.590955    0.000150
C        2.727612    1.303349    1.335282
H        4.019301    0.317780    0.000264
H        1.681522    1.507811    1.575361
H        3.259134    2.267030    1.326629
H        3.146657    0.714334    2.157613
C        2.728025    1.303852   -1.334779
H        1.682015    1.508416   -1.575085
H        3.259570    2.267514   -1.325618
H        3.147297    0.715127   -2.157203
C        1.866172   -2.306823   -0.000435
C        3.085586   -1.618395   -0.000364
H        1.504678   -2.752454   -0.925350
H        1.504828   -2.752858    0.924343
H        3.661533   -1.565434   -0.918957
H        3.661631   -1.565870    0.918192

38
Ni-K-c_152, G=-862.107858 a.u., freq(imag)=i254.60
C        4.007555    1.090131   -0.000127
C        2.739319    1.627846   -0.000097
C        1.451882    0.980490   -0.000049
C        4.474531   -0.249824   -0.000121
C        1.330379   -0.448583   -0.000029
C        3.716080   -1.397107   -0.000084
C        2.308254   -1.496135   -0.000043
H        4.802463    1.835545   -0.000162
H        5.554973   -0.371933   -0.000150
H        4.254542   -2.344108   -0.000086
C        0.222549   -2.333802    0.000025
H       -0.637253   -2.987345    0.000056
C        1.551244   -2.702255   -0.000007
H        1.948258   -3.709358   -0.000006
N        0.077267   -0.964550    0.000012
N        0.294254    1.644996   -0.000020
C        0.365916    3.101005   -0.000035
H        0.888759    3.486875    0.887996
H        0.888686    3.486861   -0.888115
H       -0.629390    3.536439    0.000003
H        2.716971    2.710689   -0.000114
Ni      -1.322043    0.476696    0.000032
C       -2.977291   -1.002793    0.000086
C       -2.683880   -1.703038    1.332971
H       -4.063927   -0.919485    0.000110
H       -1.629686   -1.813805    1.578220
H       -3.143546   -2.705132    1.328829
H       -3.152791   -1.143705    2.152363
C       -2.683943   -1.703067   -1.332798
H       -1.629761   -1.813841   -1.578095
H       -3.143609   -2.705161   -1.328611
H       -3.152893   -1.143752   -2.152180
C       -2.475716    2.059630    0.000042
C       -3.486444    1.086741    0.000076
H       -2.258626    2.592205   -0.923523
H       -2.258583    2.592223    0.923587
H       -4.050345    0.925357   -0.914370
H       -4.050303    0.925377    0.914552

38
Ni-K-c_153, G=-862.122637 a.u., freq(imag)=i259.85
C       -2.613522    1.913262    0.094238
C       -1.417129    1.189803   -0.090882
C       -1.517536   -0.249616   -0.036964
C       -2.782372   -0.899810    0.119675
C       -3.954107   -0.120727    0.286832
C       -3.843118    1.256974    0.277478
H       -2.594581    2.996521    0.101295
C       -2.782345   -2.314730    0.091930
H       -4.911803   -0.613698    0.424485
H       -4.735120    1.864184    0.416651
C       -1.601445   -2.997088   -0.101774
C       -0.406271   -2.268670   -0.240503
H       -3.722382   -2.848228    0.212074
H       -1.573004   -4.081249   -0.149490
H        0.525256   -2.795627   -0.402729
N       -0.349356   -0.938879   -0.187176
N       -0.192626    1.694740   -0.364904
C       -0.129830    3.124572   -0.593391
H       -0.194959    3.727400    0.330575
H        0.801502    3.388215   -1.098861
H       -0.950738    3.448648   -1.249723
Ni       1.257527    0.471879   -0.030075
C        2.846053   -1.037277   -0.017998
C        2.573915   -1.451627   -1.475384
H        3.934378   -0.993914    0.017561
H        1.525594   -1.472050   -1.773517
H        2.999251   -2.452825   -1.655909
H        3.087438   -0.761114   -2.155037
C        2.476973   -1.977221    1.136453
H        1.419795   -1.996350    1.398924
H        2.787125   -3.008085    0.902372
H        3.025219   -1.681262    2.039179
C        2.344596    1.946211    0.648266
C        3.327147    0.936410    0.636710
H        1.865486    2.229806    1.583799
H        2.406993    2.730038   -0.099299
H        3.658356    0.500745    1.575679
H        4.103256    1.012407   -0.119513

42
Ni-K-c_154, G=-901.766543 a.u., freq(imag)=i249.29
C        4.083143   -0.920861   -0.096403
C        2.802211   -1.471615   -0.019597
C        1.554461   -0.835876    0.003424
C        4.496385    0.415580   -0.149189
C        1.336014    0.538324   -0.008949
C        3.706321    1.560096   -0.116916
C        2.312894    1.638436   -0.043487
H        4.887728   -1.652301   -0.109487
H        2.788833   -2.554717    0.033154
H        5.569367    0.575933   -0.208498
H        4.231222    2.512609   -0.148712
N        0.074652    1.040045    0.044682
C        0.209655    2.400651    0.061056
H       -0.658079    3.041052    0.115679
N        0.326590   -1.646771    0.110834
C        0.337207   -2.752361   -0.892167
H        0.370153   -2.326718   -1.897082
H        1.189907   -3.424669   -0.755397
H       -0.568793   -3.343449   -0.779113
C        0.263343   -2.213959    1.496726
H        0.256103   -1.396424    2.220201
H       -0.651862   -2.796832    1.603784
H        1.122312   -2.865976    1.697036
C        1.533588    2.809843    0.005233
H        1.896222    3.828671    0.000276
Ni      -1.384085   -0.360891   -0.059657
C       -3.014767    1.119207    0.052386
C       -2.730140    1.926366   -1.218348
H       -4.099881    1.046444    0.077293
H       -1.685365    1.983183   -1.520605
H       -3.102263    2.953415   -1.082756
H       -3.286362    1.499524   -2.060400
C       -2.676260    1.661241    1.447229
H       -1.617492    1.751403    1.683379
H       -3.135057    2.656254    1.555585
H       -3.130231    1.022968    2.213838
C       -2.550401   -1.892997   -0.384957
C       -3.570865   -0.939078   -0.241153
H       -2.407185   -2.619306    0.413252
H       -2.318998   -2.243247   -1.389917
H       -4.149352   -0.932064    0.677988
H       -4.111986   -0.621710   -1.127050

42
Ni-K-c_155, G=-901.801532 a.u., freq(imag)=i226.11
C        2.654526   -1.759862   -0.353964
C        1.499521   -1.082745   -0.014758
C        1.512084    0.336137    0.035358
C        2.740002    1.037430   -0.164736
C        3.908367    0.309731   -0.508980
C        3.855238   -1.058417   -0.622444
H        2.673669   -2.840892   -0.410452
C        2.727731    2.443985   -0.004381
H        4.835203    0.848847   -0.680747
H        4.742085   -1.621660   -0.894354
C        1.551167    3.071710    0.331872
C        0.375861    2.303368    0.446562
H        3.646777    3.006981   -0.141121
H        1.500565    4.144098    0.484862
H       -0.559284    2.803547    0.659452
N        0.327655    0.983999    0.283224
N        0.249260   -1.728323    0.380456
C        0.168920   -3.116757   -0.144405
H        0.962666   -3.741214    0.279476
H       -0.781467   -3.560636    0.143015
H        0.254878   -3.108312   -1.232256
C        0.184306   -1.798548    1.880304
H       -0.770620   -2.241722    2.172248
H        1.003990   -2.417284    2.266348
H        0.260256   -0.796672    2.303063
Ni      -1.301101   -0.358627   -0.065996
C       -2.789785    1.199921   -0.193873
C       -2.238754    2.080300   -1.321635
H       -3.860591    1.190036   -0.382896
H       -1.156631    2.089499   -1.440894
H       -2.570247    3.117986   -1.163822
H       -2.665037    1.757270   -2.277721
C       -2.702152    1.598916    1.287665
H       -1.721999    1.502476    1.757217
H       -3.027907    2.644630    1.399319
H       -3.399037    0.989115    1.873085
C       -2.461231   -1.836522   -0.629291
C       -3.412455   -0.820453   -0.760841
H       -2.561635   -2.523259    0.208862
H       -1.984048   -2.235881   -1.522205
H       -4.208466   -0.762372   -0.025468
H       -3.660757   -0.441934   -1.747600

32
Ni-K-c_156, G=-803.786493 a.u., freq(imag)=i207.19
C       -2.883432   -1.989259    0.279263
C       -1.549473   -1.348309    0.150755
C       -4.019091   -1.251928    0.222280
C       -1.579174    0.113913   -0.019450
C       -2.808631    0.859090   -0.084526
C       -3.997806    0.198052    0.036349
C       -2.404512    2.242559   -0.273395
H       -3.051620    3.103278   -0.372232
C       -1.043504    2.232331   -0.303524
H       -4.987454   -1.734249    0.313980
H       -4.945575    0.728951   -0.001405
H       -0.359199    3.057700   -0.431531
N       -0.534730    0.918615   -0.144151
H       -2.896699   -3.065845    0.413828
O       -0.497158   -1.985829    0.169013
Ni       1.268291    0.353533   -0.112720
C        3.037050   -0.730484   -0.313563
C        2.284109   -0.975206   -1.631257
H        4.084257   -0.575625   -0.563857
H        1.168636   -0.980318   -1.562340
H        2.488398   -2.006667   -1.945034
H        2.588666   -0.294216   -2.429178
C        2.881619   -1.835921    0.727484
H        1.838550   -2.013722    1.005135
H        3.269060   -2.774476    0.309931
H        3.454447   -1.620028    1.634117
C        1.984770    1.683114    1.039380
C        3.195413    1.037554    0.595330
H        1.645415    1.518652    2.061695
H        1.744867    2.663923    0.631942
H        3.811554    0.572434    1.360126
H        3.770896    1.564588   -0.162844

34
Ni-K-c_157, G=-842.723969 a.u., freq(imag)=i295.42
C       -3.909895   -1.451043   -0.000092
C       -2.604474   -1.891611   -0.000079
C       -1.396818   -1.123932   -0.000045
C       -4.461198   -0.141461   -0.000077
C       -1.367514    0.297956   -0.000017
C       -3.800775    1.068813   -0.000043
C       -2.406086    1.287860   -0.000016
H       -4.654182   -2.246290   -0.000120
H       -2.436639   -2.965782   -0.000097
H       -5.547818   -0.097743   -0.000094
H       -4.421748    1.963691   -0.000037
C       -0.363367    2.231082    0.000036
H        0.463702    2.929519    0.000062
C       -1.717636    2.530330    0.000019
H       -2.165211    3.516065    0.000030
O       -0.263173   -1.735320   -0.000038
N       -0.139458    0.880763    0.000014
Ni       1.278448   -0.584087    0.000010
C        3.066390    0.749966    0.000066
C        2.742624    1.463293    1.319539
H        4.154335    0.681085    0.000083
H        1.681255    1.634962    1.493645
H        3.254890    2.438307    1.337719
H        3.127876    0.884135    2.167566
C        2.742669    1.463343   -1.319390
H        1.681306    1.635017   -1.493528
H        3.254933    2.438360   -1.337514
H        3.127953    0.884220   -2.167426
C        2.331247   -2.188004   -0.000003
C        3.412940   -1.266432    0.000033
H        2.074074   -2.713171   -0.918367
H        2.074042   -2.713206    0.918332
H        4.003833   -1.189218   -0.910235
H        4.003802   -1.189254    0.910325

34
Ni-K-c_158, G=-842.741324 a.u., freq(imag)=i291.23
C        2.527946   -2.159012    0.000057
C        1.369684   -1.371288    0.000037
C        1.539658    0.054262   -0.000013
C        2.840799    0.647893   -0.000040
C        3.980195   -0.191955   -0.000018
C        3.803518   -1.565436    0.000030
H        2.418069   -3.239111    0.000094
C        2.893419    2.063295   -0.000088
H        4.972394    0.249690   -0.000038
H        4.677222   -2.213285    0.000047
C        1.723902    2.791047   -0.000107
C        0.487941    2.112390   -0.000077
H        3.860046    2.561713   -0.000111
H        1.732583    3.876502   -0.000144
H       -0.435362    2.679863   -0.000091
N        0.383581    0.787128   -0.000031
O        0.160769   -1.862463    0.000060
Ni      -1.238465   -0.593258    0.000027
C       -2.885570    0.862183   -0.000010
C       -2.523800    1.538217   -1.331620
H       -3.975413    0.872972   -0.000003
H       -1.461807    1.547670   -1.576301
H       -2.881303    2.580281   -1.327474
H       -3.038855    1.027464   -2.154023
C       -2.523782    1.538309    1.331548
H       -1.461785    1.547778    1.576213
H       -2.881284    2.580373    1.327334
H       -3.038826    1.027614    2.153993
C       -2.400839   -2.133708    0.000091
C       -3.412691   -1.144933    0.000065
H       -2.161363   -2.664158    0.918871
H       -2.161379   -2.664222   -0.918658
H       -3.989701   -1.008814    0.912008
H       -3.989717   -1.008878   -0.911877

38
Ni-K-c_159, G=-882.357074 a.u., freq(imag)=i268.80
C       -4.095562    1.040634   -0.001018
C       -2.815031    1.597534   -0.000591
C       -1.577738    0.943385   -0.000091
C       -4.520127   -0.293467   -0.001025
C       -1.360576   -0.440870   -0.000020
C       -3.735538   -1.440819   -0.000642
C       -2.339486   -1.525208   -0.000207
H       -4.896645    1.775926   -0.001389
H       -5.595649   -0.445763   -0.001372
H       -4.265177   -2.391180   -0.000705
O       -0.394809    1.652865    0.000386
N       -0.101220   -0.943881    0.000367
C       -0.239722   -2.308498    0.000478
H        0.630218   -2.949262    0.000785
C       -1.563783   -2.706625    0.000150
H       -1.937113   -3.721486    0.000157
C       -0.459994    3.100432    0.001015
H       -0.970763    3.449318    0.901740
H        0.564629    3.452808    0.001830
H       -0.969642    3.450179   -0.900014
H       -2.799401    2.679433   -0.000685
Ni       1.385794    0.440333    0.000244
C        3.100565   -0.966020    0.000059
C        2.757210   -1.634907   -1.335349
H        4.188042   -0.922703   -0.000108
H        1.695857   -1.713161   -1.565717
H        3.180026   -2.650723   -1.331536
H        3.236037   -1.096036   -2.160121
C        2.757586   -1.634488    1.335777
H        1.696293   -1.712700    1.566449
H        3.180434   -2.650292    1.332181
H        3.236611   -1.095332    2.160248
C        2.514094    1.991184   -0.000124
C        3.572938    1.052130   -0.000517
H        2.311298    2.532820    0.925188
H        2.310476    2.532767   -0.925286
H        4.150507    0.942079    0.913130
H        4.149736    0.941849   -0.914625

38
Ni-K-c_160, G=-882.339028 a.u., freq(imag)=i262.64
C        4.116111    0.613847   -0.000084
C        2.774025    1.104017   -0.000066
C        1.591797    0.378852   -0.000036
C        4.491437   -0.696718   -0.000075
C        1.224855   -1.011462   -0.000014
C        3.647470   -1.855120   -0.000046
C        2.286291   -2.003510   -0.000020
H        4.897743    1.368742   -0.000107
H        5.558231   -0.901750   -0.000091
H        4.195791   -2.794700   -0.000043
O        0.529354    1.253790   -0.000029
N       -0.065400   -1.289256    0.000011
H        1.947667   -3.031637   -0.000001
C       -0.426487   -2.711019    0.000029
H       -1.506136   -2.820981    0.000042
H       -0.043006   -3.226519   -0.890153
H       -0.042986   -3.226502    0.890212
C        1.040275    2.540578   -0.000053
C        2.387906    2.495725   -0.000076
H        3.057123    3.344772   -0.000099
H        0.317107    3.338059   -0.000051
Ni      -1.352017    0.410181    0.000021
C       -3.272228   -0.583147    0.000065
C       -3.065014   -1.288936    1.347945
H       -4.330029   -0.328008    0.000081
H       -2.030414   -1.494490    1.623530
H       -3.608588   -2.244988    1.335190
H       -3.503228   -0.683880    2.148803
C       -3.065060   -1.288940   -1.347820
H       -2.030470   -1.494501   -1.623438
H       -3.608637   -2.244990   -1.335046
H       -3.503296   -0.683885   -2.148667
C       -2.105889    2.188415    0.000044
C       -3.338971    1.499825    0.000069
H       -1.778691    2.663905   -0.925314
H       -1.778644    2.663898    0.925390
H       -3.924616    1.506207   -0.914890
H       -3.924576    1.506202    0.915054

38
Ni-K-c_161, G=-882.389815 a.u., freq(imag)=i262.08
C        2.673167   -1.882247    0.185588
C        1.523406   -1.158819   -0.037385
C        1.538550    0.259166   -0.050237
C        2.786263    0.931317    0.112199
C        3.964258    0.171777    0.339931
C        3.900124   -1.200612    0.384572
H        2.660539   -2.965311    0.208576
C        2.776370    2.344440    0.019479
H        4.909019    0.689508    0.473380
H        4.797007   -1.784954    0.562463
C        1.590009    2.996654   -0.227187
C        0.403775    2.244403   -0.340458
H        3.705798    2.894978    0.134618
H        1.544664    4.075893   -0.323388
H       -0.534459    2.757620   -0.511190
N        0.351351    0.919619   -0.237097
C        0.261771   -3.094838   -0.726991
H        0.391503   -3.761054    0.130270
H       -0.704180   -3.264610   -1.194053
H        1.056432   -3.250714   -1.460126
O        0.281364   -1.713934   -0.296717
Ni      -1.302809   -0.435736   -0.009351
C       -2.914383    1.018940    0.074821
C       -2.687529    1.426635   -1.389872
H       -3.997790    1.021732    0.173359
H       -1.657271    1.383400   -1.747144
H       -3.045077    2.458686   -1.522631
H       -3.290056    0.794575   -2.050726
C       -2.425895    1.889642    1.237728
H       -1.350792    1.888137    1.412288
H       -2.738715    2.928998    1.059641
H       -2.907020    1.569863    2.168008
C       -2.411861   -1.919355    0.525906
C       -3.425950   -0.937859    0.594410
H       -1.956914   -2.282881    1.448091
H       -2.462954   -2.639724   -0.288450
H       -3.761054   -0.599582    1.570923
H       -4.202851   -0.975264   -0.163703

36
Ni-K-c_162, G=-1109.803637 a.u., freq(imag)=i216.19
C       -3.215552    1.244682   -0.153218
C       -1.821308    0.882698   -0.003762
C       -4.213420    0.307348   -0.109087
C       -1.544764   -0.533511    0.096579
C       -2.615561   -1.503565    0.164241
C       -3.920781   -1.085012    0.054809
C       -1.977831   -2.790973    0.278015
H       -2.462096   -3.754685    0.351215
C       -0.636745   -2.542744    0.253392
H       -5.249686    0.617988   -0.195629
H       -4.738580   -1.800710    0.074549
H        0.182383   -3.247206    0.301288
N       -0.363883   -1.168169    0.128359
H       -3.476945    2.290658   -0.263395
C       -1.255517    3.677962   -0.096515
H       -1.898788    3.989863    0.735799
H       -0.429757    4.392156   -0.160783
H       -1.832294    3.723691   -1.025541
P       -0.530853    2.001424    0.227865
Ni       1.402080   -0.525096   -0.024689
C        3.394830    0.075743    0.340179
C        2.902952   -0.619445    1.625656
H        4.397619   -0.302255    0.150418
H        1.815262   -0.496940    1.871877
H        3.378529   -0.123544    2.480710
H        3.149226   -1.683488    1.658523
C        3.420069    1.600097    0.437004
H        2.440602    2.021093    0.679076
H        4.116145    1.898152    1.231425
H        3.771048    2.060463   -0.491434
C        1.600390   -0.619158   -1.899509
C        2.986402   -0.483074   -1.486530
H        1.115945    0.226015   -2.386924
H        1.257267   -1.593417   -2.242194
H        3.525872    0.374714   -1.880630
H        3.570996   -1.400326   -1.521064

42
Ni-K-c_163, G=-1188.409168 a.u., freq(imag)=i203.71
C       -4.216634    0.694860    0.000114
C       -2.956158    1.296349    0.000115
C       -1.686090    0.704730    0.000062
C       -4.560699   -0.662861    0.000059
C       -1.387523   -0.657638   -0.000005
C       -3.717975   -1.770925   -0.000009
C       -2.319777   -1.800397   -0.000039
H       -5.056238    1.386238    0.000162
H       -2.976438    2.383712    0.000164
H       -5.625863   -0.878349    0.000072
H       -4.205554   -2.743776   -0.000044
N       -0.096043   -1.116964   -0.000052
C       -0.189821   -2.481164   -0.000113
H        0.697052   -3.095112   -0.000159
C       -0.351829    2.849844   -1.454092
H       -0.333013    2.261981   -2.376325
H       -1.289013    3.413049   -1.407179
H        0.478324    3.562257   -1.480419
C       -0.351780    2.849734    1.454337
H       -0.332932    2.261800    2.376524
H        0.478372    3.562145    1.480689
H       -1.288967    3.412940    1.407499
C       -1.499204   -2.940638   -0.000108
H       -1.820824   -3.973264   -0.000150
P       -0.153367    1.731109    0.000076
Ni       1.504215    0.221032   -0.000016
C        3.013931   -1.329243   -0.000108
C        2.693896   -1.999158   -1.342308
H        4.099011   -1.260045   -0.000119
H        1.644400   -2.010902   -1.635896
H        3.051471   -3.040783   -1.322758
H        3.244915   -1.494314   -2.143881
C        2.693933   -1.999277    1.342041
H        1.644445   -2.011049    1.635657
H        3.051509   -3.040900    1.322389
H        3.244973   -1.494503    2.143645
C        2.676984    1.846913    0.000037
C        3.621362    0.806464   -0.000023
H        2.524119    2.406981    0.920307
H        2.524090    2.407061   -0.920178
H        4.162647    0.601202    0.917610
H        4.162619    0.601281   -0.917690

42
Ni-K-c_164, G=-1188.442357 a.u., freq(imag)=i143.22
C        2.906865   -1.588866   -0.126294
C        1.682785   -0.948300   -0.031060
C        1.618825    0.472240   -0.021384
C        2.843818    1.211885   -0.088632
C        4.076788    0.517711   -0.194780
C        4.111204   -0.857736   -0.217439
H        2.955613   -2.674142   -0.128667
C        2.783054    2.625103   -0.036680
H        4.995104    1.095202   -0.253110
H        5.056692   -1.384498   -0.296957
C        1.558783    3.232884    0.087069
C        0.400935    2.430272    0.133045
H        3.700741    3.204577   -0.087062
H        1.456870    4.311018    0.143939
H       -0.556482    2.920130    0.224940
N        0.390407    1.102004    0.067706
C        0.134206   -2.610572    1.788453
H        0.186116   -1.843447    2.566263
H       -0.776246   -3.198532    1.942257
H        1.001350   -3.272290    1.881862
P        0.088042   -1.805974    0.126239
C        0.185173   -3.223087   -1.048860
H        1.057785   -3.850485   -0.843685
H       -0.709611   -3.845590   -0.957418
H        0.249599   -2.850751   -2.075424
Ni      -1.461764   -0.177319   -0.060392
C       -2.817686    1.431436    0.031859
C       -2.459792    2.239641   -1.222492
H       -3.904152    1.398851    0.028136
H       -1.425700    2.164671   -1.562789
H       -2.683963    3.305568   -1.060043
H       -3.090064    1.911000   -2.056156
C       -2.475112    1.902709    1.454354
H       -1.438034    1.776680    1.771140
H       -2.729041    2.969378    1.560905
H       -3.096042    1.359106    2.174749
C       -2.673896   -1.756663   -0.451727
C       -3.572116   -0.691705   -0.361132
H       -2.634180   -2.481774    0.358160
H       -2.391282   -2.127910   -1.433937
H       -4.181774   -0.594142    0.530803
H       -3.990383   -0.273800   -1.270268

32
Ni-K-c_165, G=-1126.749266 a.u., freq(imag)=i237.33
C       -2.778948   -2.008107    0.000252
C       -1.553144   -1.226781    0.000157
C       -3.988853   -1.374556    0.000162
C       -1.707901    0.190102   -0.000018
C       -2.978839    0.848030   -0.000116
C       -4.109949    0.075010   -0.000025
C       -2.656791    2.264626   -0.000293
H       -3.350840    3.094127   -0.000406
C       -1.289938    2.340440   -0.000285
H       -4.902111   -1.961078    0.000230
H       -5.103436    0.515374   -0.000088
H       -0.674718    3.227248   -0.000386
N       -0.699559    1.064411   -0.000112
H       -2.708632   -3.090426    0.000391
S       -0.003433   -1.842107    0.000225
Ni       1.132189    0.387127   -0.000026
C        3.142132   -0.561823   -0.000027
C        3.009399   -1.318463   -1.323490
H        4.161767   -0.185967   -0.000095
H        2.065433   -1.844793   -1.474726
H        3.808898   -2.073430   -1.360970
H        3.162357   -0.650175   -2.177778
C        3.009572   -1.318440    1.323462
H        2.065627   -1.844767    1.474839
H        3.809079   -2.073402    1.360854
H        3.162639   -0.650131    2.177715
C        1.790828    2.211085   -0.000033
C        3.052198    1.580181   -0.000008
H        1.424504    2.655631    0.924334
H        1.424561    2.655636   -0.924420
H        3.633399    1.600794    0.916821
H        3.633427    1.600820   -0.916819

34
Ni-K-c_166, G=-1165.695124 a.u., freq(imag)=i279.60
C       -4.154539   -1.155771   -0.000107
C       -2.887094   -1.707700   -0.000074
C       -1.613632   -1.077291   -0.000041
C       -4.572105    0.194520   -0.000119
C       -1.406778    0.320548   -0.000037
C       -3.781080    1.325215   -0.000099
C       -2.374997    1.400705   -0.000063
H       -4.965209   -1.882708   -0.000128
H       -2.846475   -2.794219   -0.000072
H       -5.647619    0.355199   -0.000147
H       -4.299841    2.282838   -0.000113
C       -0.277679    2.189460   -0.000009
H        0.588454    2.834363    0.000013
C       -1.603442    2.586326   -0.000044
H       -1.979170    3.601359   -0.000054
N       -0.138750    0.826763   -0.000004
S       -0.207378   -2.082190   -0.000004
Ni       1.407415   -0.509333    0.000036
C        3.015141    1.010901    0.000079
C        2.670966    1.689917    1.332718
H        4.104852    0.996294    0.000108
H        1.612186    1.714093    1.585566
H        3.045438    2.726774    1.326882
H        3.186037    1.171469    2.150778
C        2.671038    1.689918   -1.332578
H        1.612271    1.714093   -1.585483
H        3.045509    2.726775   -1.326720
H        3.186154    1.171471   -2.150610
C        2.604417   -2.072116    0.000067
C        3.563958   -1.034402    0.000093
H        2.427681   -2.626996   -0.918881
H        2.427632   -2.626998    0.919004
H        4.129396   -0.868082   -0.913086
H        4.129347   -0.868082    0.913302

34
Ni-K-c_167, G=-1165.715484 a.u., freq(imag)=i263.37
C        2.859307   -1.947700    0.000018
C        1.625338   -1.301379    0.000016
C        1.604009    0.126123   -0.000012
C        2.843911    0.850431   -0.000036
C        4.074551    0.147870   -0.000033
C        4.070578   -1.230855   -0.000007
H        2.877683   -3.033509    0.000039
C        2.788042    2.263314   -0.000061
H        5.003539    0.711056   -0.000052
H        5.009714   -1.778075   -0.000005
C        1.565603    2.889500   -0.000063
C        0.398847    2.101332   -0.000039
H        3.714253    2.832993   -0.000080
H        1.474959    3.970896   -0.000082
H       -0.559026    2.599727   -0.000041
N        0.384874    0.771183   -0.000014
S        0.124980   -2.192704    0.000048
Ni      -1.356366   -0.510068    0.000019
C       -2.840515    1.083275   -0.000005
C       -2.475320    1.732692   -1.345740
H       -3.929084    1.122872   -0.000002
H       -1.437598    1.623290   -1.661662
H       -2.714666    2.808753   -1.328196
H       -3.091468    1.284423   -2.134411
C       -2.475310    1.732740    1.345703
H       -1.437586    1.623352    1.661621
H       -2.714659    2.808800    1.328123
H       -3.091449    1.284497    2.134395
C       -2.630510   -2.034081    0.000051
C       -3.530474   -0.952102    0.000034
H       -2.467072   -2.589377    0.919796
H       -2.467077   -2.589411   -0.919673
H       -4.077191   -0.740159    0.914787
H       -4.077198   -0.740193   -0.914721

38
Ni-K-c_168, G=-1205.344774 a.u., freq(imag)=i250.65
C       -4.192009   -0.934370   -0.296966
C       -2.916652   -1.502691   -0.322010
C       -1.673701   -0.874823   -0.186522
C       -4.575075    0.403635   -0.142896
C       -1.401659    0.482539   -0.025476
C       -3.765351    1.524738    0.022343
C       -2.369733    1.589551    0.074502
H       -5.008991   -1.640796   -0.422970
H       -2.887760   -2.578389   -0.475948
H       -5.645310    0.590994   -0.158467
H       -4.281120    2.477592    0.122528
C       -0.261573    2.319276    0.238751
H        0.610808    2.946030    0.347509
C       -1.581950    2.742614    0.246278
H       -1.935573    3.758015    0.362914
N       -0.130841    0.966416    0.074659
S       -0.205593   -1.917704   -0.278485
C       -0.300437   -2.763670    1.355705
H        0.565323   -3.425953    1.417396
H       -0.277838   -2.035396    2.167642
H       -1.212424   -3.362249    1.396027
Ni       1.469771   -0.351168   -0.120785
C        3.029380    1.164409    0.029696
C        2.702182    1.619723    1.457533
H        4.116636    1.154235    0.006895
H        1.651722    1.578738    1.744250
H        3.048464    2.656738    1.586777
H        3.260262    1.010402    2.177087
C        2.644334    2.001072   -1.195785
H        1.583975    2.024776   -1.443985
H        2.980074    3.037645   -1.038837
H        3.175350    1.628907   -2.078786
C        2.673426   -1.882727   -0.412471
C        3.639494   -0.861718   -0.308550
H        2.445048   -2.291420   -1.395579
H        2.571699   -2.580455    0.417942
H        4.143566   -0.539914   -1.214724
H        4.243824   -0.823782    0.592657

38
Ni-K-c_169, G=-1205.379123 a.u., freq(imag)=i229.28
C       -2.825964   -1.801577   -0.454127
C       -1.644802   -1.139177   -0.181811
C       -1.609840    0.272734   -0.030955
C       -2.849529    0.984706   -0.105623
C       -4.050743    0.277990   -0.378917
C       -4.040381   -1.085951   -0.560189
H       -2.821650   -2.879891   -0.582622
C       -2.826575    2.384393    0.105991
H       -4.979930    0.836974   -0.443030
H       -4.959481   -1.620656   -0.776349
C       -1.628207    2.999773    0.376977
C       -0.452916    2.222456    0.397920
H       -3.753201    2.949586    0.057884
H       -1.562115    4.066493    0.560605
H        0.491197    2.714936    0.587308
N       -0.409150    0.909708    0.186811
S       -0.120704   -2.046894    0.001491
C       -0.138051   -2.413682    1.808037
H       -0.974009   -3.082724    2.021580
H        0.801654   -2.920479    2.040203
H       -0.222685   -1.493668    2.388315
Ni       1.422543   -0.352235   -0.137870
C        2.854505    1.222015   -0.050374
C        2.588432    1.530940    1.431091
H        3.937114    1.274966   -0.135223
H        1.572636    1.346838    1.787229
H        2.823995    2.588412    1.626568
H        3.262790    0.936514    2.056667
C        2.340303    2.117326   -1.183632
H        1.275104    2.044380   -1.403508
H        2.565518    3.168653   -0.948452
H        2.876329    1.879771   -2.108687
C        2.639009   -1.799886   -0.718259
C        3.562980   -0.744686   -0.648947
H        2.263364   -2.119048   -1.688923
H        2.669185   -2.575003    0.046172
H        3.916605   -0.297505   -1.572734
H        4.272362   -0.737868    0.172723

32
Ni-K-c_170, G=-1188.979687 a.u., freq(imag)=i299.38
C        3.251275   -1.435590   -0.000071
C        1.934129   -1.022418   -0.000054
C        1.566279    0.315418    0.000046
C        2.583443    1.320303    0.000138
C        3.933218    0.919436    0.000122
C        4.251809   -0.434998    0.000019
H        4.727830    1.661535    0.000190
H        5.293121   -0.744970    0.000007
C        0.521069    2.215519    0.000185
H       -0.314296    2.902991    0.000231
N        0.304311    0.848472    0.000073
C        1.861730    2.552545    0.000228
H        2.270930    3.554555    0.000312
H        3.512158   -2.488493   -0.000150
Cl       0.544203   -2.146549   -0.000158
Ni      -1.193034   -0.487777   -0.000055
C       -2.878083    0.985840    0.000045
C       -2.502774    1.651567   -1.328288
H       -3.967717    0.990934    0.000033
H       -1.433977    1.715041   -1.522349
H       -2.916325    2.672190   -1.338086
H       -2.966509    1.111478   -2.162463
C       -2.502805    1.651345    1.328498
H       -1.434013    1.714788    1.522595
H       -2.916358    2.671967    1.338455
H       -2.966561    1.111117    2.162571
C       -2.389194   -2.014957   -0.000209
C       -3.382355   -0.999214   -0.000135
H       -2.214357   -2.572566    0.919743
H       -2.214323   -2.572400   -0.920255
H       -3.961382   -0.873658    0.911505
H       -3.961355   -0.873498   -0.911770

32
Ni-K-c_171, G=-828.612994 a.u., freq(imag)=i301.23
C       -3.033832   -1.694254   -0.000180
C       -1.776936   -1.142193   -0.000109
C       -1.549800    0.219802   -0.000045
C       -2.642572    1.130890   -0.000051
C       -3.948900    0.593075   -0.000123
C       -4.127411   -0.786901   -0.000185
H       -4.817285    1.247131   -0.000130
H       -5.133615   -1.196601   -0.000241
C       -0.649252    2.187649    0.000069
H        0.136526    2.934090    0.000129
N       -0.331986    0.844506    0.000027
C       -2.016844    2.417233    0.000025
H       -2.501478    3.385007    0.000045
H       -3.182835   -2.768452   -0.000229
F       -0.594313   -1.904721   -0.000095
Ni       1.086809   -0.545791    0.000019
C        2.925665    0.765627    0.000140
C        2.560522    1.463788    1.315786
H        4.015228    0.729190    0.000177
H        1.492976    1.636061    1.447369
H        3.072776    2.437467    1.345469
H        2.921663    0.884835    2.173931
C        2.560613    1.463906   -1.315469
H        1.493075    1.636175   -1.447118
H        3.072853    2.437597   -1.345020
H        2.921831    0.885041   -2.173641
C        2.153979   -2.115603   -0.000022
C        3.246625   -1.190566    0.000054
H        1.925012   -2.657305   -0.919075
H        1.924957   -2.657394    0.918964
H        3.844648   -1.147192   -0.908172
H        3.844594   -1.147282    0.908321

40
Ni-K-c_172, G=-863.288673 a.u., freq(imag)=i244.62
C       -2.999987   -1.480474   -0.087377
C       -1.717538   -0.953691    0.058777
C       -1.572073    0.445868   -0.001086
C       -2.705750    1.303099   -0.167790
C       -3.986421    0.738207   -0.311399
C       -4.119418   -0.642474   -0.281369
H       -3.151839   -2.554854   -0.042624
H       -4.857034    1.374093   -0.455375
H       -5.101059   -1.095324   -0.397500
C       -0.825853    2.524069   -0.029416
H       -0.088698    3.317460    0.001960
C       -0.297124   -1.896873    1.755309
H        0.670671   -2.385777    1.923420
H       -0.273064   -0.905446    2.213147
H       -1.078234   -2.494494    2.256479
N       -0.421916    1.206673    0.064765
N       -0.544473   -1.762644    0.311744
C       -0.564279   -3.074456   -0.333769
H        0.424156   -3.540039   -0.238326
H       -1.297467   -3.772405    0.106465
H       -0.795802   -2.957579   -1.396091
C       -2.191493    2.637617   -0.174554
H       -2.754582    3.555680   -0.282697
Ni       1.324618    0.582136   -0.022946
C        3.089176   -0.287511   -0.755873
C        2.251724   -0.150715   -2.043923
H        4.106181    0.004230   -1.016342
H        1.160716   -0.295199   -1.909842
H        2.545752   -0.956980   -2.731146
H        2.414139    0.806649   -2.546457
C        3.092343   -1.700765   -0.176970
H        2.082416   -2.036930    0.070039
H        3.508382   -2.403335   -0.912513
H        3.709038   -1.767493    0.725824
C        2.105445    1.479370    1.437321
C        3.276690    1.054975    0.699023
H        1.865183    0.973435    2.372210
H        1.819249    2.528803    1.408644
H        3.970817    0.390122    1.209772
H        3.783841    1.829881    0.126470

34
Ni-K-c_173, G=-842.723969 a.u., freq(imag)=i295.42
C       -3.909895   -1.451043   -0.000092
C       -2.604474   -1.891611   -0.000079
C       -1.396818   -1.123932   -0.000045
C       -4.461198   -0.141461   -0.000076
C       -1.367514    0.297956   -0.000017
C       -3.800775    1.068813   -0.000043
C       -2.406086    1.287860   -0.000016
H       -4.654182   -2.246290   -0.000119
H       -2.436639   -2.965782   -0.000096
H       -5.547818   -0.097743   -0.000093
H       -4.421748    1.963691   -0.000036
C       -0.363367    2.231082    0.000036
H        0.463702    2.929519    0.000062
C       -1.717636    2.530330    0.000019
H       -2.165211    3.516065    0.000030
O       -0.263173   -1.735320   -0.000038
N       -0.139458    0.880763    0.000014
Ni       1.278448   -0.584087    0.000010
C        3.066390    0.749966    0.000066
C        2.742624    1.463293    1.319539
H        4.154335    0.681085    0.000083
H        1.681255    1.634962    1.493645
H        3.254890    2.438307    1.337719
H        3.127876    0.884135    2.167565
C        2.742669    1.463344   -1.319391
H        1.681306    1.635017   -1.493528
H        3.254933    2.438360   -1.337514
H        3.127953    0.884220   -2.167426
C        2.331247   -2.188004   -0.000004
C        3.412940   -1.266432    0.000033
H        2.074073   -2.713171   -0.918368
H        2.074042   -2.713207    0.918331
H        4.003833   -1.189218   -0.910236
H        4.003802   -1.189254    0.910325

36
Ni-K-c_174, G=-843.867492 a.u., freq(imag)=i291.97
C        3.091256    1.326263   -0.000023
C        1.777572    0.891467   -0.000015
C        1.487535   -0.466601    0.000007
C        2.507974   -1.453267    0.000022
C        3.851582   -1.016350    0.000014
C        4.120328    0.345730   -0.000008
H        4.670744   -1.731277    0.000025
H        5.151684    0.688637   -0.000014
C        0.447357   -2.367217    0.000038
H       -0.385218   -3.059709    0.000049
N        0.228763   -1.003181    0.000016
O        0.614487    1.680628   -0.000027
C        1.794788   -2.692202    0.000042
H        2.209688   -3.692050    0.000058
C        0.812412    3.094396   -0.000050
H       -0.168200    3.563765   -0.000056
H        1.367801    3.394618    0.895282
H        1.367799    3.394590   -0.895393
H        3.352573    2.378515   -0.000040
Ni      -1.112603    0.458995   -0.000007
C       -2.910901   -0.909369    0.000015
C       -2.587617   -1.608563    1.323969
H       -3.997602   -0.826306    0.000014
H       -1.527749   -1.787712    1.492021
H       -3.111811   -2.576964    1.345270
H       -2.970612   -1.020511    2.166923
C       -2.587618   -1.608603   -1.323917
H       -1.527749   -1.787758   -1.491964
H       -3.111812   -2.577005   -1.345188
H       -2.970614   -1.020578   -2.166889
C       -2.202319    2.045432   -0.000030
C       -3.272194    1.112037   -0.000014
H       -1.987596    2.585998   -0.922512
H       -1.987593    2.586025    0.922436
H       -3.859497    1.027078   -0.911099
H       -3.859495    1.027105    0.911075

36
Ni-K-c_175, G=-843.844158 a.u., freq(imag)=i302.56
C       -3.046317   -0.710513   -0.000102
C       -1.753740   -0.216520   -0.000064
C       -1.306374    1.109302   -0.000065
C       -2.394048    2.023008   -0.000113
C       -3.731372    1.572488   -0.000154
C       -4.101077    0.228227   -0.000150
H       -2.204728    3.090678   -0.000120
H       -4.515213    2.327079   -0.000189
H       -5.142512   -0.075719   -0.000181
C        0.400886    2.725541   -0.000028
H        1.483181    2.856012    0.000005
H        0.011229    3.257637   -0.885887
H        0.011174    3.257659    0.885794
C       -1.561021   -2.423798   -0.000029
H       -0.984174   -3.334196    0.000002
N        0.040281    1.318610   -0.000022
O       -0.825651   -1.242040   -0.000019
C       -2.888649   -2.154084   -0.000078
H       -3.673461   -2.898874   -0.000096
Ni       1.057379   -0.450112    0.000044
C        3.103558    0.408951    0.000114
C        2.961546    1.146174    1.339222
H        4.141769    0.076820    0.000165
H        1.951069    1.474446    1.574843
H        3.624609    2.025209    1.338837
H        3.298645    0.492216    2.152876
C        2.961660    1.146134   -1.339028
H        1.951201    1.474397   -1.574745
H        3.624720    2.025172   -1.338612
H        3.298830    0.492153   -2.152634
C        1.710447   -2.275053    0.000092
C        2.977475   -1.640126    0.000138
H        1.354393   -2.734278   -0.922094
H        1.354316   -2.734256    0.922260
H        3.566902   -1.700686   -0.911526
H        3.566824   -1.700661    0.911853

40
Ni-K-c_176, G=-1149.920670 a.u., freq(imag)=i293.58
C        2.865957    1.687892   -0.069418
C        1.682211    0.949442   -0.006591
C        1.767524   -0.446879   -0.049178
C        3.014109   -1.138175   -0.142136
C        4.188382   -0.368532   -0.207549
C        4.105163    1.024016   -0.172563
H        2.844142    2.775039   -0.038735
H        5.160965   -0.849845   -0.285195
H        5.016556    1.614412   -0.224059
C        1.290331   -2.579837   -0.055922
H        0.677238   -3.470434   -0.032790
C       -0.092449    2.339336    1.818200
H       -1.085204    2.759917    2.007206
H        0.127667    1.602758    2.596537
H        0.651765    3.140774    1.874132
N        0.712682   -1.327137   -0.002328
C       -0.207755    2.926026   -1.001599
H       -1.201226    3.379092   -0.921285
H        0.544245    3.693628   -0.789883
H       -0.066797    2.575876   -2.028533
C        2.668904   -2.524843   -0.143847
H        3.339135   -3.372239   -0.210077
P       -0.030711    1.493148    0.166021
Ni      -1.095233   -0.668685    0.071102
C       -3.213779    0.055705   -0.380522
C       -2.855467    0.300396   -1.850620
H       -4.210704   -0.380095   -0.413303
H       -1.912252    0.832934   -1.991101
H       -3.649936    0.899378   -2.324105
H       -2.790061   -0.643014   -2.404924
C       -3.383719    1.297383    0.499545
H       -2.598990    2.039060    0.350142
H       -4.343522    1.785441    0.270486
H       -3.399967    1.041270    1.565325
C       -1.704175   -2.424462    0.616379
C       -2.981661   -1.818449    0.475152
H       -1.264826   -2.542028    1.605266
H       -1.420222   -3.179067   -0.112364
H       -3.527497   -1.525201    1.369813
H       -3.613547   -2.235842   -0.303418

34
Ni-K-c_177, G=-1165.695124 a.u., freq(imag)=i279.60
C       -4.154539   -1.155771   -0.000107
C       -2.887094   -1.707700   -0.000073
C       -1.613632   -1.077291   -0.000041
C       -4.572105    0.194520   -0.000119
C       -1.406778    0.320548   -0.000037
C       -3.781080    1.325215   -0.000100
C       -2.374997    1.400705   -0.000063
H       -4.965209   -1.882708   -0.000127
H       -2.846475   -2.794219   -0.000071
H       -5.647619    0.355199   -0.000147
H       -4.299841    2.282838   -0.000114
C       -0.277679    2.189460   -0.000010
H        0.588454    2.834363    0.000012
C       -1.603442    2.586326   -0.000045
H       -1.979170    3.601359   -0.000055
N       -0.138750    0.826763   -0.000004
S       -0.207378   -2.082190   -0.000003
Ni       1.407415   -0.509333    0.000037
C        3.015141    1.010901    0.000079
C        2.670966    1.689917    1.332717
H        4.104852    0.996294    0.000108
H        1.612186    1.714093    1.585565
H        3.045438    2.726774    1.326881
H        3.186037    1.171470    2.150777
C        2.671038    1.689917   -1.332578
H        1.612271    1.714092   -1.585484
H        3.045509    2.726774   -1.326721
H        3.186154    1.171470   -2.150610
C        2.604417   -2.072116    0.000067
C        3.563958   -1.034402    0.000093
H        2.427681   -2.626997   -0.918880
H        2.427632   -2.626998    0.919005
H        4.129396   -0.868082   -0.913086
H        4.129347   -0.868082    0.913303

36
Ni-K-c_178, G=-1166.864852 a.u., freq(imag)=i281.06
C       -3.225416   -1.191381   -0.378225
C       -1.886537   -0.840304   -0.234128
C       -1.525256    0.493465   -0.042044
C       -2.516811    1.520084    0.039613
C       -3.867958    1.154813   -0.095368
C       -4.207877   -0.181741   -0.303828
H       -4.650846    1.908077   -0.042034
H       -5.253100   -0.458090   -0.414298
C       -0.441168    2.345817    0.278846
H        0.404861    3.004288    0.420871
N       -0.254399    0.986030    0.095767
C       -1.772519    2.719452    0.254016
H       -2.157624    3.724033    0.373475
H       -3.512559   -2.226115   -0.544027
S       -0.503463   -1.964066   -0.270021
C       -0.550891   -2.634983    1.445019
H        0.330992   -3.264308    1.588731
H       -0.554190   -1.814966    2.165105
H       -1.453122   -3.239967    1.557203
Ni       1.205302   -0.380146   -0.139827
C        2.861291    1.102875    0.048324
C        2.543333    1.548103    1.479932
H        3.949796    1.060556    0.026362
H        1.483400    1.603895    1.719049
H        2.989019    2.541174    1.652223
H        3.013556    0.861995    2.195531
C        2.499976    1.995517   -1.142256
H        1.433266    2.105127   -1.325581
H        2.927339    2.998447   -0.982003
H        2.958252    1.598294   -2.056511
C        2.379238   -1.918106   -0.487992
C        3.361273   -0.910535   -0.345822
H        2.143439   -2.286631   -1.484854
H        2.271124   -2.651983    0.309938
H        3.884110   -0.583866   -1.240565
H        3.975977   -0.931462    0.549998

40
Ni-K-c_179, G=-883.535380 a.u., freq(imag)=i203.65
C       -2.692442    1.259508   -0.219433
C       -1.635395    0.417584    0.130335
C       -1.674998   -0.976036    0.132404
C       -2.894181   -1.523007   -0.288029
C       -3.979286   -0.706898   -0.659926
C       -3.905981    0.681882   -0.622309
H       -3.014962   -2.599902   -0.324124
H       -4.902213   -1.183911   -0.974677
H       -4.754411    1.296478   -0.904063
C       -0.448476   -3.077033    0.011890
H        0.534881   -3.497668    0.240336
H       -1.204488   -3.741240    0.457524
H       -0.582859   -3.067553   -1.072900
C       -0.908970    2.528605    0.319710
H       -0.149801    3.253287    0.564488
N       -0.512904   -1.706050    0.537017
C       -0.339229   -1.705296    2.007820
H       -1.125635   -2.287593    2.510948
H        0.631974   -2.146046    2.253452
H       -0.366311   -0.682552    2.389980
O       -0.515169    1.182212    0.466735
C       -2.192257    2.612481   -0.077816
H       -2.738036    3.530368   -0.247954
Ni       1.289793    0.524554   -0.009770
C        3.003424   -0.252595   -0.986328
C        1.929076   -0.127817   -2.090438
H        3.939090    0.049720   -1.454532
H        0.873866   -0.311324   -1.777248
H        2.102979   -0.937570   -2.809819
H        1.979378    0.824365   -2.624396
C        3.142871   -1.656298   -0.398419
H        2.228312   -1.992084    0.098187
H        3.361812   -2.367739   -1.204393
H        3.965494   -1.711549    0.320727
C        2.324632    1.404817    1.288039
C        3.372520    1.068041    0.336254
H        2.286903    0.862028    2.233541
H        2.014686    2.447327    1.358580
H        4.197719    0.479696    0.732854
H        3.711271    1.892992   -0.288461

34
Ni-K-c_180, G=-862.970956 a.u., freq(imag)=i204.38
C       -3.622219   -1.934268    0.136311
C       -2.250467   -1.997723    0.145361
C       -1.256344   -0.957677    0.095499
C       -4.507293   -0.819979    0.077562
C       -1.637666    0.421314    0.052315
C       -4.186891    0.511433    0.026845
C       -2.882265    1.075146    0.022560
H       -4.119473   -2.900699    0.176668
H       -1.802195   -2.986697    0.190804
H       -5.565701   -1.065220    0.075896
H       -5.007512    1.223228   -0.009730
C       -1.228348    2.583456    0.006786
H       -0.549884    3.423390   -0.001212
C       -2.579856    2.479911   -0.009860
H       -3.293325    3.291382   -0.038480
O       -0.035160   -1.329340    0.107500
O       -0.641244    1.352847    0.043870
Ni       1.646128   -0.554480   -0.057526
C        3.550181    0.187250    0.401329
C        3.275277   -0.862520    1.501776
H        4.607718    0.095727    0.158397
H        2.209377   -0.986246    1.809377
H        3.751064   -0.510807    2.425422
H        3.677348   -1.847829    1.253969
C        3.232235    1.623028    0.824133
H        2.176785    1.760132    1.087192
H        3.825367    1.884225    1.709348
H        3.481746    2.339196    0.035241
C        1.820471   -0.220963   -1.896418
C        3.203610   -0.070033   -1.461002
H        1.277039    0.670773   -2.207584
H        1.543136   -1.130263   -2.428359
H        3.670077    0.883074   -1.703099
H        3.855523   -0.916248   -1.673247

32
Ni-K-c_181, G=-824.487113 a.u., freq(imag)=i246.52
C        1.738960    2.486035    0.006785
C        3.044664    2.136576    0.103471
C        3.089201    0.694266    0.008624
C        1.752345    0.293412   -0.142053
C        4.106136   -0.276205    0.030556
C        1.330252   -1.044875   -0.271247
C        2.376108   -1.986438   -0.238732
C        3.722115   -1.608067   -0.098324
H        5.149465    0.003089    0.142405
H        1.231892    3.439719    0.022716
H        3.880031    2.812618    0.226282
H        4.481993   -2.385856   -0.085928
O        0.920268    1.393084   -0.143598
O        0.068004   -1.424602   -0.449047
H        2.106028   -3.034077   -0.336653
Ni      -1.432644   -0.564999    0.047640
C       -3.236476    0.440997   -0.282009
C       -3.333520   -0.600738   -1.416766
H       -4.252537    0.580731    0.087896
H       -2.366599   -0.892252   -1.866415
H       -3.904422   -0.155317   -2.243755
H       -3.848190   -1.510802   -1.095486
C       -2.672780    1.793753   -0.724219
H       -1.641845    1.723473   -1.088318
H       -3.287755    2.202766   -1.538082
H       -2.685571    2.515928    0.099146
C       -1.452109   -0.430113    1.918434
C       -2.790794    0.023830    1.576345
H       -0.725629    0.302825    2.266808
H       -1.331927   -1.427283    2.339202
H       -3.042864    1.040857    1.874118
H       -3.598847   -0.678901    1.778126

32
Ni-K-c_182, G=-1209.236061 a.u., freq(imag)=i183.41
C        1.005406    2.255494    0.523780
C        2.333060    2.350892    0.333046
C        2.832800    1.014073    0.082571
C        1.719311    0.167606    0.145193
C        4.095426    0.460642   -0.169487
C        1.801064   -1.206479   -0.020801
C        3.057833   -1.750451   -0.274389
C        4.187508   -0.917439   -0.347812
H        4.978199    1.089163   -0.220815
H        0.224206    2.962569    0.751988
H        2.910649    3.264055    0.375220
H        5.153860   -1.370117   -0.544728
O        0.576456    0.913499    0.419114
H        3.155634   -2.822102   -0.409714
Cl       0.370678   -2.206217    0.104907
Ni      -1.305450    0.424616    0.080135
C       -3.346932   -0.193767    0.213797
C       -2.811546   -0.081662    1.663631
H       -4.356834    0.212997    0.255542
H       -1.746105   -0.375507    1.832536
H       -3.345581   -0.826324    2.265771
H       -2.983648    0.903180    2.105763
C       -3.384737   -1.623248   -0.329909
H       -2.390122   -2.060134   -0.455720
H       -3.939965   -2.262225    0.367197
H       -3.896204   -1.669400   -1.295871
C       -1.603253    1.195482   -1.600748
C       -2.989078    1.015659   -1.172658
H       -1.217967    0.549718   -2.391343
H       -1.195766    2.206551   -1.610429
H       -3.617277    0.463232   -1.869375
H       -3.474829    1.921974   -0.813426

32
Ni-K-c_183, G=-848.875420 a.u., freq(imag)=i164.05
C        1.128164    2.220361    0.409216
C        2.463716    2.190851    0.246933
C        2.852041    0.808647    0.040688
C        1.665416    0.073313    0.098977
C        4.059625    0.127048   -0.174313
C        1.625141   -1.302477   -0.043187
C        2.812950   -1.981007   -0.257757
C        4.019538   -1.257807   -0.322004
H        5.001132    0.663435   -0.222965
H        0.407923    2.999392    0.598658
H        3.116788    3.052146    0.277219
H        4.941869   -1.804196   -0.489375
O        0.585446    0.918631    0.329126
H        2.796282   -3.059675   -0.370867
F        0.429488   -1.941792    0.038024
Ni      -1.282624    0.386763    0.129937
C       -3.153620   -0.614216    0.214165
C       -2.533639   -0.753878    1.626731
H       -4.221361   -0.479381    0.383050
H       -1.424122   -0.865223    1.676036
H       -2.874871   -1.712033    2.036529
H       -2.842449    0.042781    2.308383
C       -2.912379   -1.824657   -0.691884
H       -1.851514   -2.004156   -0.893464
H       -3.305292   -2.724273   -0.202815
H       -3.428995   -1.717524   -1.650151
C       -1.894931    1.517859   -1.230417
C       -3.172188    0.963532   -0.780251
H       -1.511075    1.209270   -2.203816
H       -1.666412    2.551367   -0.968320
H       -3.774383    0.513363   -1.567841
H       -3.758018    1.627002   -0.145099

36
Ni-K-c_184, G=-864.131227 a.u., freq(imag)=i198.20
C       -0.992578   -2.389663    0.487369
C       -2.322512   -2.447692    0.292667
C       -2.788009   -1.097369    0.045733
C       -1.656924   -0.283881    0.114229
C       -4.036867   -0.506725   -0.202516
C       -1.670454    1.101395   -0.035870
C       -2.919755    1.674091   -0.284545
C       -4.075728    0.872950   -0.366144
H       -4.939592   -1.105016   -0.259878
H       -0.233292   -3.119073    0.717440
H       -2.923601   -3.345680    0.330979
H       -5.025480    1.361455   -0.559528
O       -0.530041   -1.061610    0.388585
O       -0.474775    1.755323    0.079503
H       -3.012944    2.745582   -0.415100
C       -0.504242    3.188666    0.025653
H       -0.855534    3.535199   -0.951998
H       -1.143260    3.591978    0.818074
H        0.523647    3.516124    0.181693
Ni       1.319331   -0.502939    0.108241
C        3.208435    0.431850    0.210485
C        2.598404    0.596680    1.622347
H        4.266500    0.229932    0.370324
H        1.494489    0.743531    1.669631
H        2.978519    1.540077    2.033503
H        2.880830   -0.211407    2.301908
C        3.033792    1.648449   -0.699663
H        1.984794    1.845839   -0.942327
H        3.432927    2.538634   -0.197590
H        3.581630    1.528313   -1.638960
C        1.872425   -1.668573   -1.257501
C        3.168178   -1.167018   -0.824095
H        1.483815   -1.341111   -2.222727
H        1.601127   -2.689207   -0.988568
H        3.777272   -0.708462   -1.600585
H        3.740416   -1.843078   -0.190643

38
Ni-K-c_185, G=-1168.960218 a.u., freq(imag)=i241.89
C       -3.832816    1.579973    0.618011
C       -2.506677    1.772548    0.296880
C       -1.489840    0.858643   -0.136555
C       -4.641536    0.408082    0.611606
C       -1.801704   -0.525426   -0.287207
C       -4.267633   -0.865961    0.277250
C       -2.973328   -1.290982   -0.130402
H       -4.353920    2.481435    0.932805
H       -2.177479    2.800049    0.400690
H       -5.676901    0.551658    0.908275
H       -5.026521   -1.642649    0.326392
C       -1.305772   -2.617361   -0.814873
H       -0.611432   -3.371912   -1.152353
C       -2.616874   -2.639747   -0.478098
H       -3.274001   -3.497938   -0.478436
O       -0.795755   -1.354413   -0.699427
P        0.107164    1.442163   -0.661036
C        0.155481    3.246055   -0.206970
H        1.135666    3.624037   -0.510238
H       -0.594347    3.820284   -0.759688
H        0.038437    3.429739    0.866419
Ni       1.854756    0.268689    0.102842
C        3.118778   -1.222610    0.801334
C        3.062800   -2.258587   -0.317550
H        4.021755   -1.328631    1.398370
H        2.183463   -2.131638   -0.960552
H        3.013120   -3.266287    0.115950
H        3.952021   -2.218289   -0.953240
C        1.912315   -1.240800    1.747600
H        0.948312   -0.830647    1.330735
H        1.636960   -2.281802    1.956579
H        2.106530   -0.721348    2.688269
C        3.204314    1.342613   -0.719621
C        4.001377    0.454686    0.089933
H        3.085279    2.370790   -0.383191
H        3.211254    1.213200   -1.800764
H        4.382450    0.855836    1.026765
H        4.711460   -0.183067   -0.429420

40
Ni-K-c_186, G=-1170.201807 a.u., freq(imag)=i229.67
C       -3.197279   -1.008887   -0.026835
C       -1.969323   -0.413424    0.309630
C       -1.552140    0.841638   -0.147310
C       -2.444992    1.499796   -1.007386
C       -3.676877    0.925503   -1.366303
C       -4.067829   -0.321439   -0.885379
H       -2.192404    2.476437   -1.406742
H       -4.336610    1.474936   -2.030530
H       -5.024602   -0.749073   -1.168610
C       -0.076958    1.803477    2.168847
H        0.848249    2.247404    2.548338
H       -0.912490    2.479935    2.373477
H       -0.251111    0.854445    2.682152
C       -2.048674   -2.349676    1.350127
H       -1.625429   -3.092844    2.008801
C        0.196319    3.180488   -0.377625
H       -0.644151    3.810015   -0.069455
H        1.125627    3.643984   -0.033016
H        0.227070    3.124152   -1.469182
O       -1.258868   -1.230329    1.149384
C       -3.216387   -2.273899    0.671329
H       -4.002791   -3.015401    0.666087
P        0.072425    1.498716    0.358046
Ni       1.692878    0.114178   -0.231385
C        2.731869   -1.536638   -0.928397
C        1.697850   -1.207577   -2.009059
H        3.679993   -1.766631   -1.408675
H        0.772279   -0.656130   -1.663161
H        1.253235   -2.140366   -2.376346
H        2.118837   -0.649436   -2.847896
C        2.301038   -2.630206    0.042559
H        1.364691   -2.385111    0.558812
H        2.132327   -3.563433   -0.510798
H        3.066819   -2.829391    0.797733
C        3.063816    0.817482    0.894512
C        3.797603   -0.137819    0.099545
H        2.884416    0.586392    1.943969
H        3.200844    1.876559    0.679744
H        4.279946   -0.953777    0.630064
H        4.391035    0.259333   -0.721286

34
Ni-K-c_187, G=-1185.936656 a.u., freq(imag)=i239.81
C       -4.023569   -1.594583    0.129916
C       -2.671638   -1.855980    0.177270
C       -1.533334   -0.988556    0.099782
C       -4.731667   -0.371857   -0.015750
C       -1.698945    0.413049   -0.046255
C       -4.209884    0.890077   -0.143759
C       -2.836204    1.244862   -0.155624
H       -4.654664   -2.475958    0.215876
H       -2.405929   -2.903376    0.291764
H       -5.815005   -0.454452   -0.026103
H       -4.910285    1.714925   -0.245616
C       -0.984652    2.494758   -0.245353
H       -0.192661    3.225933   -0.304577
C       -2.335260    2.584131   -0.284500
H       -2.924737    3.483836   -0.391316
O       -0.581632    1.198264   -0.102096
S       -0.013277   -1.789071    0.194120
Ni       1.779652   -0.496435    0.099083
C        3.346148    0.839581    0.409844
C        2.567333    0.838834    1.737453
H        4.405265    0.832485    0.658956
H        1.473802    0.603998    1.671207
H        2.564043    1.860675    2.137657
H        3.006210    0.168451    2.479611
C        3.019843    2.004935   -0.521766
H        1.980524    1.987335   -0.868241
H        3.181665    2.955124    0.003894
H        3.663594    2.006533   -1.406275
C        2.665465   -1.527769   -1.231558
C        3.770297   -0.769599   -0.693998
H        2.289356   -1.276824   -2.222845
H        2.580819   -2.580519   -0.967552
H        4.307734   -0.126856   -1.386455
H        4.421882   -1.293409    0.002345

32
Ni-K-c_188, G=-1147.446695 a.u., freq(imag)=i294.10
C        1.432914    2.320718   -0.000355
C        2.777609    2.180463   -0.000556
C        3.064228    0.759662   -0.000394
C        1.819962    0.132892   -0.000090
C        4.205917   -0.060396   -0.000459
C        1.558728   -1.229736    0.000182
C        2.719623   -2.021681    0.000105
C        4.002133   -1.440958   -0.000209
H        5.206452    0.360525   -0.000696
H        0.776267    3.174422   -0.000359
H        3.490286    2.994289   -0.000791
H        4.866258   -2.100494   -0.000255
O        0.802112    1.078270   -0.000069
H        2.618209   -3.102784    0.000305
S       -0.112611   -1.768184    0.000634
Ni      -1.115507    0.369747    0.000184
C       -3.276521   -0.476792   -0.000191
C       -3.153689   -1.254701    1.312952
H       -4.298912   -0.100081   -0.000287
H       -2.217887   -1.802932    1.419693
H       -3.984524   -1.975457    1.363871
H       -3.255936   -0.585276    2.175571
C       -3.153172   -1.254238   -1.313576
H       -2.217293   -1.802382   -1.420110
H       -3.983933   -1.975035   -1.365069
H       -3.255119   -0.584525   -2.176007
C       -1.775126    2.177096    0.000327
C       -3.052591    1.542604    0.000268
H       -1.431835    2.648328   -0.921579
H       -1.431757    2.648037    0.922354
H       -3.640646    1.632990   -0.909967
H       -3.640618    1.632646    0.910558

36
Ni-K-c_189, G=-1187.112312 a.u., freq(imag)=i258.63
C       -1.302701    2.454032   -0.263136
C       -2.632923    2.401598   -0.048634
C       -2.981798    1.008712    0.143882
C       -1.783294    0.303324    0.019010
C       -4.149250    0.274520    0.404264
C       -1.653940   -1.070723    0.127829
C       -2.823682   -1.786486    0.398467
C       -4.051318   -1.111674    0.529203
H       -5.108089    0.771435    0.511364
H       -0.613391    3.257591   -0.458926
H       -3.298621    3.253495   -0.029657
H       -4.945123   -1.690900    0.737619
O       -0.733465    1.168307   -0.229052
H       -2.781612   -2.865385    0.510291
S       -0.024154   -1.771531   -0.060102
C       -0.034043   -2.237035   -1.844241
H        0.961729   -2.619094   -2.080756
H       -0.771263   -3.026454   -2.000490
H       -0.262429   -1.372127   -2.469285
Ni       1.205826    0.437974   -0.079324
C        3.185570   -0.259049    0.665342
C        3.358275   -1.554402   -0.131375
H        4.193590    0.113091    0.830959
H        2.482396   -2.203456   -0.116981
H        4.183448   -2.124534    0.316917
H        3.635364   -1.360302   -1.172901
C        2.558407   -0.356664    2.061147
H        1.531064   -0.733445    2.083378
H        3.159941   -1.066234    2.647674
H        2.588714    0.604959    2.583101
C        1.931115    2.062496   -0.749366
C        3.176648    1.488384   -0.350022
H        1.566511    2.913133   -0.174398
H        1.656853    2.060431   -1.806211
H        3.689513    2.006816    0.455094
H        3.840056    1.113562   -1.125898

38
Ni-K-c_190, G=-878.551581 a.u., freq(imag)=i259.54
C       -1.090645    2.924466    0.003052
C        0.160696    3.427974   -0.008582
C        0.388708    1.157621   -0.005095
H        0.505540    4.450554   -0.014588
N        1.044773    2.351483   -0.010445
N       -0.935831    1.541320    0.006217
C        2.486792    2.617007   -0.076563
H        2.788763    2.797918   -1.111761
H        2.698325    3.506996    0.519967
H        3.049717    1.784268    0.325768
H       -2.043750    3.425160    0.012823
C       -1.964942    0.584510    0.010395
C       -3.311453    0.948450    0.038426
N       -1.540424   -0.692537   -0.019163
C       -4.270830   -0.057567    0.030047
H       -3.607965    1.988975    0.066791
C       -2.489094   -1.652817   -0.028499
C       -3.851420   -1.386024   -0.006235
H       -5.325863    0.196032    0.051091
H       -2.144014   -2.675673   -0.056057
H       -4.559192   -2.207081   -0.016400
Ni       0.500335   -0.917383   -0.014605
C        2.691730   -1.058145    0.056856
C        2.899905   -0.403278    1.429182
H        3.408100   -1.877274    0.073709
H        2.219224    0.412013    1.673979
H        3.934456   -0.031716    1.502228
H        2.787597   -1.156908    2.217100
C        3.023338   -0.348338   -1.261509
H        2.354431    0.463576   -1.541924
H        4.050480    0.046029   -1.215688
H        3.005118   -1.074411   -2.082236
C        0.231404   -2.863579   -0.068584
C        1.629697   -2.920400   -0.042626
H       -0.279131   -3.054380   -1.011579
H       -0.309795   -3.120341    0.840613
H        2.159707   -3.169250   -0.956984
H        2.115918   -3.238923    0.874250

40
Ni-K-c_191, G=-954.765887 a.u., freq(imag)=i265.69
C       -1.836555    2.124990   -0.000326
C       -0.880884    3.101934   -0.005982
C        0.254640    1.107963   -0.004820
H       -0.973923    4.176685   -0.007528
N        0.356846    2.470363   -0.006395
N       -1.103846    0.929839   -0.000180
C        1.581186    3.276989   -0.063532
H        1.798298    3.557071   -1.097981
H        1.428522    4.180738    0.529959
H        2.417765    2.722188    0.346155
C       -1.707210   -0.313091    0.002366
C       -3.114500   -0.381863    0.010670
N       -0.870053   -1.361411   -0.007119
C       -3.667331   -1.672440    0.011288
C       -1.439482   -2.581948   -0.007056
C       -2.821458   -2.774677    0.002497
H       -4.746073   -1.798254    0.017835
H       -0.772539   -3.432748   -0.016228
H       -3.216097   -3.784530    0.002018
C       -3.881827    0.847948    0.015917
H       -4.964664    0.777299    0.023350
C       -3.267711    2.059572    0.010132
H       -3.835445    2.983347    0.012590
Ni       1.116973   -0.803587   -0.011150
C        3.220372   -0.135924    0.045680
C        3.171644    0.556100    1.413682
H        4.191904   -0.626579    0.054138
H        2.238412    1.067963    1.647758
H        3.996888    1.282878    1.478896
H        3.342053   -0.177700    2.209748
C        3.248446    0.660766   -1.263600
H        2.328654    1.187969   -1.510297
H        4.069937    1.392954   -1.221845
H        3.470113   -0.009829   -2.101612
C        1.573711   -2.704905   -0.064845
C        2.897654   -2.237538   -0.050944
H        1.162923   -3.076862   -1.002662
H        1.174152   -3.145658    0.847348
H        3.474014   -2.286271   -0.970004
H        3.475059   -2.365005    0.859645

36
Ni-K-c_192, G=-840.026078 a.u., freq(imag)=i294.08
C       -1.649866    2.715437    0.019454
C       -2.168115    0.269882    0.011231
C       -3.548288    0.160187    0.028788
C       -0.479389    3.403645    0.010425
C        0.045826    1.180076   -0.005517
H       -0.283230    4.464780    0.012860
N        0.542903    2.464749   -0.000770
N       -1.304967    1.379827    0.010328
C        1.934644    2.890679   -0.096729
H        2.240005    3.004065   -1.142196
H        2.039012    3.854932    0.407754
H        2.589214    2.172382    0.387408
C       -2.556406   -1.869306   -0.018561
H       -2.342513   -2.928286   -0.041079
C       -3.793372   -1.239407    0.008928
H       -4.760776   -1.725532    0.013705
H       -2.674615    3.049670    0.039570
H       -4.277399    0.959807    0.052371
N       -1.547666   -0.937334   -0.017650
Ni       0.385149   -0.902411   -0.015856
C        2.609360   -0.835195    0.054468
C        2.740890   -0.130742    1.412657
H        3.435611   -1.546817    0.072296
H        1.962654    0.601424    1.627708
H        3.723757    0.365298    1.485832
H        2.705611   -0.874811    2.218013
C        2.854157   -0.064406   -1.249844
H        2.087601    0.667176   -1.499495
H        3.829058    0.449612   -1.207540
H        2.905718   -0.770669   -2.087741
C        0.311394   -2.858196   -0.069534
C        1.714911   -2.722513   -0.037857
H       -0.179007   -3.104749   -1.008091
H       -0.209724   -3.169170    0.832212
H        2.269792   -2.943188   -0.946545
H        2.228677   -3.009945    0.876124

38
Ni-K-c_193, G=-916.235665 a.u., freq(imag)=i295.46
C        2.352368    1.604673    0.002618
C        1.632982   -0.685697    0.003534
C        2.933171   -1.183663    0.007684
C        3.988637   -0.216007    0.011496
C        3.711022    1.136758    0.009807
C        1.646045    2.793508    0.002166
C        0.069141    1.112353   -0.000163
H        5.027621   -0.536563    0.015398
H        4.513113    1.866728    0.012212
H        1.981457    3.818472    0.003715
N        0.290481    2.467934    0.004235
N        1.343542    0.642722    0.001045
C       -0.733521    3.502703   -0.061172
H       -0.411209    4.364530    0.529533
H       -0.898675    3.823282   -1.095644
H       -1.668138    3.124966    0.347481
C        1.347195   -2.804918   -0.001879
H        0.808800   -3.743430   -0.006544
C        2.721218   -2.607257    0.004360
H        3.474128   -3.384815    0.006236
N        0.658923   -1.594668   -0.002487
Ni      -1.110239   -0.737667   -0.008739
C       -3.112411    0.245705    0.034035
C       -2.981074    1.057207   -1.260725
H       -4.160646   -0.054627    0.038333
H       -1.986413    1.463675   -1.434658
H       -3.704137    1.889590   -1.246458
H       -3.234192    0.431871   -2.125730
C       -2.940579    0.959270    1.381217
H       -1.935530    1.339257    1.561542
H       -3.653267    1.798506    1.445472
H       -3.181586    0.276461    2.205201
C       -1.839724   -2.538838   -0.058481
C       -3.064838   -1.828782   -0.041188
H       -1.504788   -3.038700    0.847746
H       -1.493973   -2.979687   -0.991026
H       -3.659901   -1.880799    0.867305
H       -3.654402   -1.818059   -0.954835

35
Ni-K-c_194, G=-822.840052 a.u., freq(imag)=i261.22
C       -1.003813    1.590053   -0.000008
C       -1.216243    2.978625   -0.000004
C        0.056731    3.561649    0.000019
C        0.977203    2.504177    0.000028
N        0.346207    1.301625    0.000011
H       -2.170880    3.489856   -0.000015
H        0.296730    4.617430    0.000028
H        2.055237    2.581191    0.000044
C       -1.909936    0.491804   -0.000027
C       -3.317062    0.631022   -0.000048
N       -1.332907   -0.750809   -0.000024
C       -4.122984   -0.488860   -0.000065
H       -3.741728    1.628825   -0.000049
C       -2.141150   -1.830046   -0.000042
C       -3.524532   -1.758378   -0.000063
H       -5.204929   -0.386926   -0.000081
H       -1.657200   -2.797619   -0.000040
H       -4.113209   -2.669182   -0.000076
Ni       0.685798   -0.673331    0.000007
C        2.897164   -0.402531    0.000043
C        3.041744    0.342094    1.332090
H        3.746222   -1.085539    0.000051
H        2.241694    1.043862    1.556636
H        3.996009    0.893691    1.334884
H        3.092000   -0.380794    2.156198
C        3.041782    0.342109   -1.331992
H        2.241740    1.043880   -1.556554
H        3.996048    0.893704   -1.334753
H        3.092061   -0.380770   -2.156107
C        0.744863   -2.629818   -0.000002
C        2.130958   -2.398847    0.000020
H        0.268213   -2.953677   -0.923731
H        0.268185   -2.953687    0.923709
H        2.685026   -2.592491   -0.914112
H        2.685000   -2.592501    0.914165

35
Ni-K-c_195, G=-843.082989 a.u., freq(imag)=i257.91
C       -1.002771   -2.936498   -0.000169
C       -2.345927   -3.120031   -0.000148
C       -2.946404   -1.821624   -0.000047
C       -1.930812   -0.910053   -0.000011
O       -0.719807   -1.582579   -0.000086
H       -0.156813   -3.601579   -0.000235
H       -2.857294   -4.072096   -0.000199
H       -4.004838   -1.603714   -0.000006
C       -1.831676    0.532993    0.000083
C       -2.983690    1.332697    0.000166
N       -0.578545    1.057360    0.000086
C       -2.851135    2.713822    0.000254
H       -3.962974    0.867236    0.000160
C       -0.476422    2.401720    0.000173
C       -1.567179    3.262022    0.000258
H       -3.730055    3.350758    0.000320
H        0.526257    2.807179    0.000175
H       -1.407233    4.334472    0.000326
Ni       0.998588   -0.448910   -0.000055
C        2.724109    0.844179   -0.000003
C        2.402276    1.511464    1.344795
H        3.809145    0.765615   -0.000029
H        1.347330    1.556177    1.617446
H        2.790021    2.540785    1.329640
H        2.924966    0.987070    2.151478
C        2.402220    1.511667   -1.344687
H        1.347264    1.556415   -1.617289
H        2.789962    2.540988   -1.329392
H        2.924880    0.987397   -2.151469
C        2.027749   -2.079885   -0.000221
C        3.134642   -1.203318   -0.000179
H        1.775875   -2.598540   -0.925649
H        1.775934   -2.598695    0.925135
H        3.712722   -1.112828   -0.915469
H        3.712772   -1.112977    0.915095

37
Ni-K-c_196, G=-919.272813 a.u., freq(imag)=i274.76
C        4.010724    0.759940   -0.000093
C        2.727738    1.332080   -0.000062
C        1.516727    0.624478   -0.000034
C        4.348553   -0.594838   -0.000102
C        1.201118   -0.719672   -0.000027
C        3.532687   -1.739873   -0.000082
C        2.138898   -1.832375   -0.000049
H        4.843102    1.459416   -0.000113
H        5.416000   -0.797866   -0.000127
H        4.066123   -2.688271   -0.000095
O        0.457650    1.496010   -0.000008
N       -0.080715   -1.139289    0.000003
C       -0.002720   -2.516063    0.000001
H       -0.905351   -3.112657    0.000022
C        0.995293    2.783368   -0.000020
C        2.342749    2.731464   -0.000052
H        3.010569    3.581706   -0.000068
H        0.275836    3.586182   -0.000003
C        1.302019   -2.979634   -0.000030
H        1.620151   -4.013054   -0.000037
Ni      -1.424833    0.454059    0.000034
C       -3.334901   -0.672266    0.000074
C       -3.050610   -1.387652    1.325299
H       -4.411912   -0.513754    0.000099
H       -2.003010   -1.625536    1.509057
H       -3.616584   -2.330673    1.332078
H       -3.413581   -0.792260    2.169905
C       -3.050669   -1.387651   -1.325163
H       -2.003077   -1.625531   -1.508971
H       -3.616640   -2.330673   -1.331916
H       -3.413682   -0.792259   -2.169751
C       -2.313687    2.138328    0.000054
C       -3.497165    1.344182    0.000077
H       -2.035796    2.650542   -0.922904
H       -2.035759    2.650539    0.923002
H       -4.088915    1.342266   -0.911760
H       -4.088881    1.342267    0.911937

33
Ni-K-c_197, G=-804.563598 a.u., freq(imag)=i293.08
C        2.159274   -2.162120   -0.000223
C        3.459266   -1.781845   -0.000249
C        3.496562   -0.347671   -0.000158
C        2.201025    0.093860   -0.000079
O        1.361092   -1.021824   -0.000118
H        1.641711   -3.105139   -0.000263
H        4.309906   -2.449928   -0.000326
H        4.375293    0.280310   -0.000153
C        1.482849    1.326992    0.000029
C        1.928744    2.651675    0.000101
N        0.099264    1.271952    0.000077
C        0.769281    3.448983    0.000199
H        2.959503    2.983432    0.000085
C       -0.316454    2.573053    0.000181
H        0.719318    4.530635    0.000273
H       -1.367082    2.828966    0.000237
Ni      -0.626414   -0.595535   -0.000015
C       -2.798052   -0.042491    0.000102
C       -2.768788    0.723310   -1.327771
H       -3.771853   -0.531776    0.000106
H       -1.851100    1.278027   -1.513260
H       -3.609620    1.434318   -1.341711
H       -2.922989    0.030878   -2.164307
C       -2.768688    0.723137    1.328072
H       -1.850985    1.277828    1.513565
H       -3.609518    1.434145    1.342167
H       -2.922828    0.030596    2.164529
C       -1.006518   -2.484317   -0.000119
C       -2.355323   -2.039843   -0.000040
H       -0.592456   -2.893722    0.921658
H       -0.592526   -2.893608   -0.921977
H       -2.928887   -2.192760    0.910976
H       -2.928956   -2.192647   -0.911032

39
Ni-K-s_001, G=-895.715912 a.u., freq(imag)=i208.27
C        3.644822    1.032016    0.048798
C        2.709335    2.012886   -0.014276
C        1.625113   -0.020843    0.007504
N        2.981485   -0.187063    0.062208
H        4.720773    1.101110    0.084961
H        2.802367    3.085670   -0.043276
C       -0.070674    3.221230   -0.100758
C       -1.424851    3.244530   -0.056283
H        0.655957    4.014838   -0.153802
H       -2.106922    4.080621   -0.065705
N        0.243792    1.876042   -0.058010
N        1.506879    1.332535   -0.039831
N       -1.868889    1.930544    0.013308
C       -0.829830    1.036782    0.008886
C        3.726596   -1.446854    0.161215
H        3.523648   -2.086020   -0.697666
H        4.790406   -1.207697    0.176709
H        3.472583   -1.969461    1.084753
C       -3.312783    1.664303    0.046226
H       -3.722282    1.670253   -0.967080
H       -3.513427    0.707802    0.513609
H       -3.790213    2.451863    0.633026
Ni      -0.133706   -0.961307   -0.019817
C       -2.798653   -1.266627   -1.172674
C       -2.126201   -1.815665    0.089875
H       -2.571120   -1.920856   -2.022339
H       -3.893400   -1.283931   -1.050728
H       -2.500954   -0.260830   -1.465395
H       -2.448957   -2.854532    0.107933
C       -2.500369   -1.324684    1.495208
H       -2.182878   -0.311729    1.745361
H       -3.592450   -1.392548    1.629951
H       -2.056812   -1.987386    2.247715
C       -0.401396   -3.182092   -0.230669
C        0.890586   -2.658975   -0.269751
H       -0.882759   -3.488088   -1.153697
H       -0.712401   -3.717625    0.659887
H        1.391858   -2.551154   -1.228846
H        1.527713   -2.804149    0.595978

41
Ni-K-s_002, G=-971.924829 a.u., freq(imag)=i225.39
C        3.134113   -1.701196    0.022003
C        3.020473   -0.331927    0.010915
C        0.884776   -1.256649   -0.001839
N        1.850498   -2.233490    0.013877
H        4.011264   -2.328824    0.034512
C        1.867386    2.230733   -0.013052
C        0.922096    3.225778   -0.013035
H        1.036144    4.298664   -0.013578
N        1.087121    1.082692   -0.013041
N        1.646280   -0.147964   -0.002350
N       -0.328491    2.619649   -0.008145
C       -0.251261    1.243975   -0.009562
C        1.617184   -3.680504    0.035694
H        1.028185   -3.983922   -0.830397
H        2.583611   -4.184233   -0.000169
H        1.101734   -3.968920    0.953606
C       -1.549346    3.431486   -0.058651
H       -1.817919    3.649915   -1.095729
H       -2.366662    2.904806    0.424976
H       -1.365467    4.367833    0.471756
C        3.302117    2.081560   -0.003089
H        3.919643    2.972072   -0.004325
C        3.862100    0.839725    0.008795
H        4.938033    0.711340    0.017174
Ni      -1.067297   -0.775494   -0.015220
C       -3.222437    0.738607   -1.221101
C       -3.136671   -0.081723    0.069164
H       -3.421492    0.078195   -2.073151
H       -4.076366    1.431669   -1.155508
H       -2.330891    1.313752   -1.465745
H       -4.082719   -0.618936    0.090687
C       -3.091731    0.606565    1.438080
H       -2.183523    1.172389    1.646524
H       -3.955440    1.284966    1.530223
H       -3.194983   -0.136156    2.237837
C       -2.753729   -2.236306   -0.091728
C       -1.438943   -2.718117   -0.132890
H       -3.338395   -2.232359   -1.006027
H       -3.322274   -2.371672    0.822572
H       -1.030752   -3.050763   -1.084428
H       -1.032037   -3.194254    0.754743

23
Ni-K-s_003, G=-1363.809403 a.u., freq(imag)=i174.63
C        2.990876   -0.369537    0.487629
H        3.818900   -0.758185    1.072202
C        2.527027    0.852926    0.735016
H        2.934700    1.510784    1.492200
Cl       1.218897    1.605265   -0.186834
Cl       2.387974   -1.452112   -0.710422
Ni      -0.676823    0.418309    0.127591
C       -1.249167   -1.172595    1.593207
C       -2.213332   -1.007701    0.394821
H       -1.571529   -0.618154    2.477784
H       -1.208066   -2.239913    1.839551
H       -0.165384   -0.946058    1.408498
H       -3.210075   -1.189458    0.794853
C       -1.926338   -1.957711   -0.770301
H       -0.931231   -1.811334   -1.207112
H       -1.973644   -2.993788   -0.413964
H       -2.664803   -1.847800   -1.569606
C       -2.814624    0.646362   -0.223838
C       -1.838628    1.557091   -0.820588
H       -3.336497    1.041727    0.646782
H       -3.494150    0.184323   -0.938417
H       -1.751362    2.559999   -0.401431
H       -1.667493    1.498584   -1.896206

29
Ni-K-s_004, G=-1517.425424 a.u., freq(imag)=i186.42
C        3.345273   -1.202773    0.179672
C        2.163328   -0.694300   -0.363950
C        1.874891    0.663702   -0.192157
C        2.733229    1.515860    0.498419
C        3.911419    0.994699    1.033051
C        4.213435   -0.359160    0.872580
H        3.576992   -2.254245    0.048088
H        2.486437    2.566663    0.606340
H        4.589496    1.650343    1.569405
H        5.131353   -0.765459    1.285166
Cl       0.409087    1.380255   -0.916639
Cl       1.085653   -1.763087   -1.228097
Ni      -1.390044    0.432394    0.055249
C       -1.610512   -0.848834    1.877814
C       -2.853106   -0.787076    0.959809
H       -1.657598   -0.136374    2.704768
H       -1.552096   -1.864142    2.287106
H       -0.608789   -0.751368    1.382430
H       -3.713689   -0.799021    1.627245
C       -2.943553   -1.935875   -0.046709
H       -2.095917   -1.963522   -0.741061
H       -2.950802   -2.890724    0.492910
H       -3.862964   -1.881753   -0.636742
C       -3.527225    0.804179    0.221802
C       -2.703676    1.515424   -0.751600
H       -3.780742    1.374751    1.114268
H       -4.388424    0.289171   -0.200501
H       -2.458093    2.558410   -0.550240
H       -2.825527    1.273306   -1.808007

23
Ni-K-s_005, G=-643.075044 a.u., freq(imag)=i92.10
C        2.885684   -0.804583   -0.332374
H        3.756344   -1.378062   -0.624352
C        2.903235    0.467627    0.027341
H        3.747311    1.137247    0.094149
F        1.710582    1.089764    0.385171
F        1.721489   -1.488551   -0.353963
Ni      -0.149881    0.380723    0.199887
C       -1.377088   -1.113448    1.447539
C       -2.058367   -0.625066    0.138370
H       -1.664596   -0.518168    2.318181
H       -1.700038   -2.147367    1.614216
H       -0.266317   -1.210872    1.435299
H       -3.124039   -0.656266    0.367876
C       -1.782121   -1.523777   -1.075567
H       -0.720806   -1.574955   -1.346562
H       -2.103423   -2.547142   -0.849775
H       -2.337753   -1.185700   -1.955205
C       -2.182109    1.100035   -0.297726
C       -0.947947    1.822793   -0.661217
H       -2.707221    1.535239    0.553062
H       -2.854005    0.949443   -1.143823
H       -0.700745    2.728100   -0.103988
H       -0.664414    1.855857   -1.714991

29
Ni-K-s_006, G=-796.699491 a.u., freq(imag)=i126.59
C       -3.107319    1.455881   -0.296114
C       -1.912440    0.805335   -0.035657
C       -1.901182   -0.559778    0.200083
C       -3.045894   -1.330740    0.187750
C       -4.255437   -0.677606   -0.074169
C       -4.283564    0.699091   -0.313424
H       -3.106764    2.525311   -0.478305
H       -2.992243   -2.397036    0.379398
H       -5.175141   -1.252472   -0.089879
H       -5.227747    1.193802   -0.515161
F       -0.726708    1.473770   -0.002071
F       -0.667327   -1.167378    0.465684
Ni       1.151672   -0.409691    0.182287
C        2.426054    1.016608    1.474566
C        3.005857    0.660872    0.079357
H        2.796378    0.357376    2.263974
H        2.741208    2.041216    1.704154
H        1.317529    1.081855    1.554858
H        4.086536    0.683785    0.220015
C        2.621351    1.653042   -1.026329
H        1.540133    1.718585   -1.193819
H        2.962024    2.656345   -0.744347
H        3.096592    1.394723   -1.977191
C        3.139142   -1.041175   -0.527399
C        1.902148   -1.771477   -0.841595
H        3.750747   -1.515867    0.239909
H        3.727890   -0.778441   -1.406511
H        1.718574   -2.716795   -0.328299
H        1.531488   -1.738875   -1.867764

31
Ni-K-s_007, G=-632.701929 a.u., freq(imag)=i207.05
N        0.081438    1.799299   -0.123317
C        1.302645    2.178851   -0.057741
H        1.596682    3.231166   -0.076029
C        2.346841    1.159173    0.044095
H        3.389738    1.470588    0.126191
N        2.007171   -0.078700    0.038883
C       -0.925220    2.856315   -0.259681
H       -1.291646    2.873461   -1.291110
H       -1.774626    2.646488    0.392294
H       -0.514452    3.842172   -0.016721
C        3.080635   -1.067223    0.169172
H        2.928730   -1.642851    1.087028
H        3.046868   -1.758065   -0.676676
H        4.064475   -0.589432    0.205102
Ni       0.035460   -0.441669   -0.030558
C       -2.589094    0.144141   -1.010877
C       -2.067145   -0.574014    0.234495
H       -2.856588   -0.587520   -1.780248
H       -3.508462    0.692216   -0.757473
H       -1.895782    0.848964   -1.467781
H       -2.751024   -1.403535    0.396351
C       -2.008608    0.128678    1.598017
H       -1.269742    0.926955    1.696663
H       -2.996425    0.570380    1.800983
H       -1.817271   -0.599850    2.392861
C       -0.996766   -2.437866   -0.212988
C        0.390299   -2.339458   -0.377068
H       -1.635918   -2.547382   -1.083368
H       -1.374068   -2.881835    0.702573
H        0.812299   -2.342104   -1.381823
H        1.032530   -2.718843    0.413295

37
Ni-K-s_008, G=-861.352546 a.u., freq(imag)=i194.19
C        0.982063    2.342107    0.000010
C        0.474673    3.637172    0.000020
C       -0.905759    3.808754    0.000021
C       -1.711179    2.675846    0.000009
C       -1.126762    1.403152   -0.000002
N        0.218527    1.233411    0.000001
H       -1.349639    4.799229    0.000030
H        2.050633    2.193861    0.000011
H        1.155877    4.480960    0.000027
H       -2.787233    2.789448    0.000009
C       -1.935252    0.167871   -0.000023
C       -3.334796    0.190365   -0.000037
N       -1.242384   -1.000153   -0.000033
C       -4.050584   -1.001195   -0.000065
H       -3.869348    1.131073   -0.000029
C       -1.951216   -2.145886   -0.000061
C       -3.340703   -2.197278   -0.000078
H       -5.135883   -0.991085   -0.000076
H       -1.393834   -3.070144   -0.000071
H       -3.840581   -3.159617   -0.000101
Ni       0.796323   -0.821372    0.000005
C        2.993469    0.326901    1.355987
C        2.881709   -0.389360    0.000040
H        3.223212   -0.410189    2.133189
H        3.840248    1.030154    1.329974
H        2.112726    0.874286    1.692395
H        3.753041   -1.039528    0.000055
C        2.993504    0.326888   -1.355912
H        2.112769    0.874269   -1.692347
H        3.840281    1.030142   -1.329883
H        3.223267   -0.410208   -2.133101
C        2.304187   -2.546531    0.000048
C        0.938095   -2.799566    0.000017
H        2.868116   -2.663711    0.919697
H        2.868158   -2.663726   -0.919572
H        0.464694   -3.112519    0.928586
H        0.464742   -3.112530   -0.928573

39
Ni-K-s_009, G=-937.573679 a.u., freq(imag)=i206.35
C        0.510135    3.516625   -0.000157
C        1.850422    3.193583   -0.000088
C        2.225864    1.833435    0.000017
C        1.190210    0.862910    0.000067
C       -0.442261    2.484066   -0.000087
C        3.596146    1.410252    0.000042
C        1.530754   -0.530244    0.000079
C        2.895402   -0.918053    0.000060
C        3.918153    0.087502    0.000064
C        3.187384   -2.298523    0.000015
H        4.221241   -2.631701   -0.000001
C        2.146221   -3.202160   -0.000019
C        0.825263   -2.726581    0.000004
H        4.372369    2.169604    0.000024
H        0.174340    4.547818   -0.000263
H        2.615293    3.964912   -0.000124
H       -1.492668    2.737222   -0.000133
H        4.956317   -0.230697    0.000064
H        2.322303   -4.272226   -0.000058
H        0.013183   -3.439584   -0.000001
N        0.504593   -1.430132    0.000059
N       -0.133604    1.185748    0.000049
Ni      -1.353210   -0.582399   -0.000017
C       -3.046635    1.226473   -1.351376
C       -3.190000    0.509819    0.000085
H       -3.491916    0.607701   -2.138185
H       -3.620529    2.165793   -1.327532
H       -2.031177    1.460888   -1.670486
H       -4.230514    0.194170    0.000010
C       -3.046795    1.226210    1.351714
H       -2.031377    1.460489    1.671025
H       -3.620601    2.165560    1.327958
H       -3.492334    0.607270    2.138257
C       -3.341076   -1.699482   -0.000171
C       -2.134726   -2.395736   -0.000249
H       -3.914436   -1.632818   -0.919131
H       -3.914473   -1.632983    0.918832
H       -1.794423   -2.851990   -0.927948
H       -1.794405   -2.852145    0.927415

37
Ni-K-s_010, G=-786.277315 a.u., freq(imag)=i221.90
C        3.140362    1.148279   -0.019774
C        1.775948    0.654176   -0.073614
C        4.170303    0.286643    0.170067
C        1.553131   -0.821323    0.032686
C        2.710196   -1.675415    0.242881
C        3.954000   -1.139674    0.303593
H        5.184659    0.666609    0.244611
H        4.814213   -1.781970    0.466028
N        0.326388   -1.225805   -0.142166
N        0.701178    1.375029   -0.238497
H        3.330797    2.212291   -0.073140
H        2.570300   -2.741995    0.363460
C        0.815128    2.792336   -0.584091
H        0.033122    3.035791   -1.306060
H        0.665466    3.416586    0.304012
H        1.777422    3.038840   -1.035399
C        0.102478   -2.675034   -0.210767
H        0.283019   -3.158090    0.757408
H       -0.922652   -2.877211   -0.505800
H        0.766166   -3.129484   -0.954255
Ni      -1.017609    0.437024   -0.009174
C       -2.663176   -1.726880    1.043388
C       -2.816669   -0.721703   -0.102483
H       -3.236439   -1.385777    1.911844
H       -3.087416   -2.696846    0.745903
H       -1.642549   -1.897410    1.385097
H       -3.871890   -0.459420   -0.106201
C       -2.542922   -1.103481   -1.566616
H       -1.498849   -1.278269   -1.834462
H       -3.102833   -2.022874   -1.797475
H       -2.928189   -0.324403   -2.233265
C       -2.993427    1.318951    0.645215
C       -1.821404    2.085568    0.705747
H       -3.412450    0.900292    1.554656
H       -3.713627    1.558647   -0.130368
H       -1.312636    2.218664    1.660211
H       -1.699232    2.890132   -0.012686

35
Ni-K-s_011, G=-860.084511 a.u., freq(imag)=i209.51
C       -2.375805   -1.634033    0.092297
C       -1.297511   -0.651205    0.046428
C       -3.675536   -1.235353    0.021873
C       -1.630611    0.748273   -0.062999
C       -3.046708    1.128398   -0.133993
C       -4.024710    0.188698   -0.093513
C       -3.009426    2.592731   -0.227904
H       -3.860994    3.255020   -0.301433
C       -1.696858    2.927329   -0.201712
H       -4.485127   -1.959500    0.050840
H       -5.076737    0.454934   -0.141107
H       -1.248871    3.910651   -0.249225
N       -0.837950    1.785463   -0.098064
C       -0.377565   -2.656740    0.227088
H        0.457552   -3.336129    0.310259
N       -0.124806   -1.248858    0.122525
C       -1.703292   -2.924543    0.211852
H       -2.173787   -3.895576    0.277943
Ni       1.554744   -0.391930    0.107449
C        2.348889    0.964225    1.702018
C        3.122905    0.955243    0.372331
H        2.764497    0.280276    2.445507
H        2.381206    1.985890    2.100381
H        1.244452    0.794521    1.626033
H        4.183299    0.957695    0.615858
C        2.767423    2.106673   -0.565105
H        1.700680    2.129753   -0.809580
H        3.009923    3.056836   -0.071326
H        3.342050    2.065464   -1.495112
C        3.540592   -0.659934   -0.693045
C        2.436898   -1.444011   -1.199434
H        4.209196   -1.166683    0.000114
H        4.063278   -0.034378   -1.411830
H        2.373735   -2.491775   -0.910229
H        2.050006   -1.223702   -2.193991

37
Ni-K-s_012, G=-899.039587 a.u., freq(imag)=i275.84
C       -3.925722   -0.836391   -0.000020
C       -2.640148   -1.388628   -0.000026
C       -1.410024   -0.642888   -0.000013
C       -4.305040    0.513162   -0.000002
C       -1.184695    0.731296    0.000007
C       -3.527423    1.680636    0.000015
C       -2.135083    1.814435    0.000020
H       -4.748016   -1.551164   -0.000032
H       -5.379652    0.683278   -0.000002
H       -4.091131    2.613063    0.000027
C       -0.007008    2.551587    0.000035
H        0.884382    3.166206    0.000045
C       -1.317794    2.988641    0.000038
H       -1.658274    4.015818    0.000052
N        0.092440    1.173181    0.000016
C       -2.218675   -2.758041   -0.000044
H       -2.857663   -3.631208   -0.000057
C       -0.837414   -2.746042   -0.000041
H       -0.168127   -3.596944   -0.000052
N       -0.336290   -1.462463   -0.000022
Ni       1.361683   -0.496369   -0.000005
C        2.961417    1.457901    1.321514
C        3.207598    0.719942    0.000020
H        3.303995    0.846137    2.165190
H        3.559429    2.383351    1.334426
H        1.921614    1.721951    1.507310
H        4.281901    0.536278    0.000022
C        2.961428    1.457942   -1.321453
H        1.921626    1.721995   -1.507251
H        3.559438    2.383394   -1.334329
H        3.304016    0.846206   -2.165145
C        3.405910   -1.363177   -0.000012
C        2.269108   -2.207505   -0.000028
H        3.995032   -1.309688    0.912012
H        3.995038   -1.309660   -0.912031
H        1.988804   -2.716474    0.920414
H        1.988808   -2.716445   -0.920489

39
Ni-K-s_013, G=-825.161284 a.u., freq(imag)=i251.16
C        4.054568    0.873213    0.441333
C        2.764398    1.351284    0.230343
C        1.544875    0.696337   -0.091457
C        4.554053   -0.421998    0.340111
C        1.347631   -0.773409   -0.109178
C        3.798441   -1.554042    0.032411
C        2.430294   -1.701988   -0.162678
H        4.780228    1.641086    0.707755
H        5.619212   -0.562599    0.504381
H        4.362282   -2.482617   -0.053476
N        0.070324   -1.147255   -0.179220
N        0.438708    1.378320   -0.403996
C        0.574860    2.792656   -0.716542
H        0.596281    3.438426    0.176376
H        1.493056    2.980504   -1.286615
H       -0.263600    3.112008   -1.337258
H        2.671135    2.423847    0.360256
H        2.140567   -2.721042   -0.383796
C       -0.174181   -2.577652   -0.332852
H        0.262271   -2.964092   -1.266676
H        0.246955   -3.164030    0.497242
H       -1.238815   -2.782841   -0.367425
Ni      -1.216665    0.437592   -0.045610
C       -2.660444   -1.686534    1.364927
C       -3.008431   -0.794829    0.163272
H       -3.063790   -1.226698    2.276029
H       -3.146948   -2.670263    1.265992
H       -1.597150   -1.845609    1.535103
H       -4.064866   -0.578418    0.319960
C       -2.990444   -1.321567   -1.283242
H       -2.003984   -1.434758   -1.733321
H       -3.505541   -2.294884   -1.337322
H       -3.553862   -0.628871   -1.920784
C       -3.183123    1.315018    0.580995
C       -2.077955    2.158996    0.404013
H       -3.508298    1.059988    1.586021
H       -3.982283    1.373491   -0.151984
H       -1.525921    2.520177    1.269444
H       -2.060789    2.804254   -0.469039

39
Ni-K-s_014, G=-712.430440 a.u., freq(imag)=i224.82
C        2.154702    1.113186    0.445095
H        2.949933    1.763984    0.818778
C        2.291910   -0.197908    0.645177
H        3.189007   -0.573719    1.135521
N        1.057014    1.742973   -0.212603
N        1.363158   -1.232454    0.208027
C        0.782920    3.048528    0.420494
H        1.642103    3.733144    0.338028
H       -0.076207    3.518376   -0.064277
H        0.552582    2.908389    1.480114
C        1.283945   -2.267411    1.287523
H        0.605271   -3.064297    0.978055
H        2.275642   -2.698368    1.479370
H        0.913501   -1.810114    2.207213
C        1.316736    1.930978   -1.658975
H        0.435866    2.386696   -2.121064
H        2.182993    2.584327   -1.843977
H        1.497275    0.966428   -2.136085
C        1.939751   -1.876667   -1.016061
H        2.960997   -2.221487   -0.812412
H        1.329338   -2.733434   -1.303002
H        1.962465   -1.156331   -1.833195
Ni      -0.525039   -0.524426    0.029649
C       -2.482173    1.607820   -0.384916
C       -2.377645    0.355278    0.477566
H       -3.155661    1.452190   -1.233060
H       -2.899026    2.429534    0.212550
H       -1.515199    1.933196   -0.772343
H       -3.373280    0.008450    0.745946
C       -1.592426    0.497094    1.790915
H       -0.484806    0.574704    1.692099
H       -1.860679    1.456756    2.251186
H       -1.820409   -0.303900    2.498072
C       -2.425427   -1.290966   -0.725554
C       -1.185480   -1.772179   -1.256473
H       -3.087750   -0.746649   -1.392650
H       -2.945382   -1.948755   -0.033309
H       -0.884587   -1.456240   -2.255829
H       -0.874967   -2.779084   -0.982601

45
Ni-K-s_015, G=-866.031146 a.u., freq(imag)=i228.13
C        3.024747    1.123681    0.433819
C        1.777528    0.579259    0.099371
C        1.662855   -0.797182   -0.139133
C        2.810912   -1.598054   -0.037273
C        4.043988   -1.052455    0.308046
C        4.152942    0.316724    0.545778
H        3.125607    2.188809    0.611734
H        2.747253   -2.662973   -0.226559
H        4.914471   -1.696310    0.385994
H        5.107681    0.757719    0.814101
C        0.203633   -2.727455    0.060808
H       -0.827367   -3.051813   -0.066919
H        0.844983   -3.462449   -0.441264
H        0.445381   -2.722220    1.125359
C        0.459223    2.322734    1.178721
H       -0.448193    2.921754    1.092138
H        0.392065    1.687660    2.064188
H        1.309404    3.003240    1.295332
N        0.368931   -1.363605   -0.501620
N        0.602567    1.461536   -0.039238
C        0.818365    2.337526   -1.233994
H       -0.009538    3.037241   -1.339546
H        1.747319    2.908245   -1.129145
H        0.886804    1.720578   -2.131203
C        0.243506   -1.437812   -1.983861
H        1.021411   -2.081616   -2.417827
H       -0.735708   -1.846768   -2.247012
H        0.334625   -0.440597   -2.417891
Ni      -1.173863    0.388575   -0.018662
C       -1.885313   -0.861974    2.005490
C       -2.824300   -0.681230    0.801798
H       -2.010903   -0.046212    2.723543
H       -2.155596   -1.797244    2.517261
H       -0.815573   -0.951922    1.772718
H       -3.767093   -0.358700    1.237787
C       -3.132048   -1.873523   -0.100670
H       -2.358863   -2.092909   -0.837609
H       -3.281413   -2.776296    0.507458
H       -4.062308   -1.705057   -0.652525
C       -3.271551    1.115656   -0.261057
C       -2.201080    1.793918   -0.882394
H       -3.725160    1.591069    0.603327
H       -3.955096    0.526833   -0.864548
H       -1.928602    2.771507   -0.493043
H       -2.028345    1.653952   -1.950008

23
Ni-K-s_016, G=-593.868045 a.u., freq(imag)=i217.85
C        2.749091    0.509951   -0.000082
H        3.718272    1.021070   -0.000099
C        2.626699   -0.997019   -0.000056
H        3.520887   -1.635527   -0.000065
O        1.699008    1.154378   -0.000093
O        1.493173   -1.450293   -0.000031
Ni      -0.053259    0.367997   -0.000022
C       -1.429518   -1.428700    1.315235
C       -1.834054   -0.754482    0.000102
H       -1.856659   -0.906806    2.176377
H       -1.837114   -2.449423    1.306908
H       -0.350761   -1.538844    1.471523
H       -2.918458   -0.678640    0.000150
C       -1.429636   -1.428764   -1.315036
H       -0.350885   -1.538688   -1.471541
H       -1.836994   -2.449580   -1.306511
H       -1.857061   -0.907054   -2.176148
C       -2.079985    1.275656    0.000039
C       -0.897845    2.073876   -0.000033
H       -2.667708    1.255352    0.914275
H       -2.667782    1.255293   -0.914148
H       -0.585197    2.566612    0.920659
H       -0.585262    2.566546   -0.920783

29
Ni-K-s_017, G=-747.470217 a.u., freq(imag)=i234.08
C       -2.838383    1.570463    0.000124
C       -1.634628    0.771064    0.000064
C       -1.758598   -0.747658   -0.000011
C       -3.061634   -1.358263   -0.000021
C       -4.144738   -0.536105    0.000038
C       -4.032873    0.923481    0.000110
H       -2.751177    2.651662    0.000177
H       -3.139917   -2.440208   -0.000075
H       -5.143991   -0.961414    0.000033
H       -4.956256    1.495240    0.000154
O       -0.471904    1.204901    0.000068
O       -0.676545   -1.372178   -0.000060
Ni       0.986396   -0.410765   -0.000037
C        2.311515    1.532037    1.315936
C        2.719949    0.861568    0.000003
H        2.713670    0.990782    2.178134
H        2.752338    2.539201    1.327611
H        1.235142    1.663065    1.451660
H        3.806759    0.827280   -0.000016
C        2.311475    1.532172   -1.315849
H        1.235097    1.663212   -1.451527
H        2.752296    2.539338   -1.327433
H        2.713604    0.991007   -2.178115
C        3.090315   -1.152170   -0.000107
C        1.971615   -2.035799   -0.000135
H        3.676018   -1.090100    0.913421
H        3.675990   -1.090006   -0.913647
H        1.697432   -2.552127    0.919916
H        1.697404   -2.552033   -0.920229

31
Ni-K-s_018, G=-786.404751 a.u., freq(imag)=i278.96
C       -4.047839   -1.001329   -0.000184
C       -2.743948   -1.487806   -0.000090
C       -1.511709   -0.800080   -0.000050
C       -4.513691    0.314706   -0.000268
C       -1.326865    0.666419   -0.000103
C       -3.740799    1.478393   -0.000275
C       -2.358613    1.632617   -0.000204
H       -4.818908   -1.770119   -0.000194
H       -5.592448    0.448230   -0.000334
H       -4.302011    2.411541   -0.000347
H       -2.623607   -2.568674   -0.000036
H       -1.978995    2.651803   -0.000226
O       -0.418393   -1.481474    0.000041
O       -0.100995    1.046247   -0.000051
Ni       1.178150   -0.468851    0.000086
C        2.535227    1.613046    1.303725
C        2.926534    0.905255    0.000127
H        2.846479    1.029165    2.178402
H        3.063690    2.577589    1.353679
H        1.465961    1.813802    1.377442
H        4.016082    0.884655    0.000189
C        2.535375    1.612938   -1.303574
H        1.466117    1.813685   -1.377431
H        3.063840    2.577479   -1.353546
H        2.846730    1.028988   -2.178168
C        3.306900   -1.078285    0.000230
C        2.249333   -2.042182    0.000211
H        3.901055   -1.000075    0.908786
H        3.901156   -1.000151   -0.908267
H        2.026121   -2.585177    0.917903
H        2.026223   -2.585253   -0.917460

31
Ni-K-s_019, G=-673.610326 a.u., freq(imag)=i196.35
C        2.053229   -1.159254   -0.594585
H        2.420468   -1.997133   -1.175347
C        2.543359    0.078727   -0.690980
H        3.372390    0.285966   -1.364451
O        0.969409   -1.433738    0.249772
C        2.838038    2.283946    0.101711
H        3.191568    2.609798   -0.883057
H        2.220490    3.064647    0.545958
H        3.690465    2.070206    0.754271
C        1.006232   -2.751780    0.855371
H        0.934662   -3.518065    0.077459
H        1.940093   -2.854317    1.412999
H        0.152987   -2.813939    1.529388
O        1.995833    1.123785   -0.023361
Ni      -0.633792   -0.380883    0.106364
C       -1.388939    2.176706   -0.759517
C       -2.004034    1.207412    0.252306
H       -1.926861    2.161449   -1.711986
H       -1.449455    3.197544   -0.361291
H       -0.331108    1.968306   -0.956384
H       -3.043232    1.472257    0.439866
C       -1.307381    1.210102    1.631323
H       -0.234605    0.915670    1.634169
H       -1.275596    2.250059    1.980139
H       -1.842839    0.615173    2.375679
C       -2.679991   -0.357146   -0.603755
C       -1.734161   -1.374511   -1.043444
H       -3.130767    0.235022   -1.397878
H       -3.408114   -0.686549    0.136050
H       -1.370653   -1.333495   -2.070853
H       -1.843752   -2.383466   -0.644772

33
Ni-K-s_020, G=-824.820045 a.u., freq(imag)=i213.59
C       -2.083244   -0.558672   -0.000063
C       -3.130415   -1.430303   -0.000223
C       -2.581029   -2.752477    0.000049
C       -1.234622   -2.631072    0.000354
O       -0.886481   -1.279497    0.000289
H       -4.177283   -1.162475   -0.000485
H       -3.132404   -3.682080    0.000031
H       -0.419125   -3.331310    0.000642
C       -1.969276    0.869423   -0.000093
C       -2.866387    1.900274   -0.000270
O       -0.683314    1.368602    0.000128
C       -2.099419    3.108249   -0.000151
H       -3.943516    1.813651   -0.000452
C       -0.791370    2.748019    0.000090
H       -2.483042    4.118668   -0.000229
H        0.137658    3.293674    0.000259
Ni       0.972597   -0.452133    0.000080
C        2.260849    1.407092    1.325586
C        2.670074    0.756540    0.000019
H        2.761910    0.919711    2.167013
H        2.589792    2.456218    1.309219
H        1.185824    1.418825    1.533175
H        3.756050    0.705498    0.000015
C        2.260835    1.407356   -1.325408
H        1.185811    1.419104   -1.532977
H        2.589772    2.456480   -1.308844
H        2.761892    0.920143   -2.166935
C        3.025221   -1.294978   -0.000326
C        1.884494   -2.138137   -0.000317
H        3.606867   -1.226994    0.915075
H        3.606644   -1.226679   -0.915845
H        1.612404   -2.646858    0.924763
H        1.612121   -2.646561   -0.925476

35
Ni-K-s_021, G=-901.042779 a.u., freq(imag)=i160.24
C       -0.469075   -2.637210   -0.322219
C       -1.793249   -2.838415   -0.192003
C       -2.433680   -1.543509   -0.079500
C       -1.401054   -0.604164   -0.153901
C       -3.771583   -1.115127    0.066701
C       -1.666640    0.751089   -0.085495
C       -2.997847    1.181047    0.062391
C       -4.050731    0.242522    0.138038
C       -2.909346    2.623003    0.098520
H       -3.724844    3.324985    0.201315
C       -1.598470    2.936261   -0.023909
H       -4.572637   -1.844786    0.121127
H        0.388131   -3.278826   -0.446637
H       -2.279439   -3.804423   -0.183804
H       -5.074853    0.583151    0.250344
H       -1.061086    3.871569   -0.051515
O       -0.177493   -1.250587   -0.313840
O       -0.804115    1.803965   -0.138649
Ni       1.565987   -0.459803   -0.031781
C        2.876503    2.045365   -0.270273
C        3.386631    0.601535   -0.255876
H        3.127623    2.565777    0.658848
H        3.351518    2.589255   -1.095630
H        1.792154    2.112795   -0.413317
H        4.463057    0.586646   -0.088827
C        3.175208   -0.146451   -1.596371
H        2.118673   -0.277099   -1.936929
H        3.595479    0.481561   -2.390672
H        3.674065   -1.118667   -1.623517
C        3.160512   -0.171027    1.415932
C        1.814015   -0.589250    1.816186
H        3.529378    0.713297    1.933820
H        3.899168   -0.971882    1.400124
H        1.187803    0.126884    2.349618
H        1.663888   -1.626801    2.116112

37
Ni-K-s_022, G=-827.222050 a.u., freq(imag)=i209.90
C       -2.946738   -1.342356   -0.421327
C       -1.779717   -0.805535    0.123971
C       -1.659828    0.592346    0.222531
C       -2.666399    1.437973   -0.224227
C       -3.832712    0.888522   -0.766594
C       -3.968134   -0.493592   -0.860546
H       -3.069866   -2.415765   -0.503187
H       -2.556859    2.514242   -0.149380
H       -4.624377    1.545645   -1.110463
H       -4.871520   -0.926002   -1.278639
O       -0.705941   -1.532616    0.567893
O       -0.470853    1.070647    0.805801
C       -0.549026    2.311594    1.551354
H        0.347626    2.353216    2.169477
H       -0.579403    3.168202    0.873492
H       -1.441746    2.285912    2.179750
C       -0.865167   -2.951825    0.686183
H        0.053734   -3.318228    1.145043
H       -1.717175   -3.192420    1.330372
H       -0.996468   -3.419644   -0.295791
Ni       1.225977    0.461402    0.106501
C        2.392632   -1.743931   -1.180753
C        2.962742   -0.654933   -0.270555
H        2.636299   -1.557673   -2.230882
H        2.833207   -2.710869   -0.905782
H        1.305516   -1.843152   -1.093911
H        4.040974   -0.588147   -0.403981
C        2.732989   -0.888334    1.238279
H        1.673215   -0.909095    1.571511
H        3.090161   -1.899304    1.473038
H        3.285149   -0.178378    1.859422
C        2.903569    1.074987   -1.127565
C        1.634905    1.779068   -1.170837
H        3.240973    0.644573   -2.068132
H        3.701634    1.575790   -0.582059
H        1.005465    1.664646   -2.054112
H        1.575760    2.759029   -0.696836

33
Ni-K-s_023, G=-1282.035710 a.u., freq(imag)=i249.77
C       -3.457420    1.586297   -0.001863
C       -2.038567    1.230943   -0.013437
C       -2.472684   -0.213401    0.015120
C       -3.852975    0.264567    0.024826
H       -4.814548   -0.234385    0.045439
H       -3.989348    2.530384   -0.011901
P       -1.306540   -1.408844    0.025333
P       -0.410720    1.612887   -0.042442
C       -2.013814   -3.110644    0.056861
H       -1.674448   -3.676696   -0.816088
H       -1.689724   -3.637222    0.959883
H       -3.105524   -3.061188    0.046135
C       -0.175989    3.450710   -0.071389
H        0.496693    3.755316    0.736243
H        0.268202    3.760601   -1.022676
H       -1.135625    3.958248    0.055666
Ni       0.794223   -0.536599   -0.019494
C        2.681980    1.038176    1.441938
C        2.853687    0.361308    0.081435
H        2.672309    0.307370    2.257976
H        3.550206    1.692877    1.611555
H        1.783550    1.650757    1.534515
H        3.852669   -0.065596    0.105313
C        2.822713    1.225548   -1.178515
H        1.945319    1.867468   -1.265543
H        3.710791    1.875030   -1.174549
H        2.878907    0.616174   -2.086957
C        2.641956   -1.760575   -0.111377
C        1.383061   -2.408399   -0.164865
H        3.222079   -1.884376    0.797701
H        3.224063   -1.714455   -1.026714
H        1.056801   -2.971701    0.707690
H        1.036574   -2.791645   -1.123631

39
Ni-K-s_024, G=-1285.709749 a.u., freq(imag)=i261.89
C       -0.959358    2.456263   -0.182934
H       -0.978744    3.543950   -0.262468
C       -2.082996    1.736357   -0.279308
H       -3.053408    2.209203   -0.434713
P        0.646907    1.617745    0.099909
P       -1.984949   -0.081488   -0.128320
C       -2.735636   -0.705228   -1.694812
H       -2.828127   -1.794682   -1.651710
H       -3.729953   -0.273129   -1.849645
H       -2.096691   -0.443909   -2.542972
C       -3.254001   -0.476175    1.150138
H       -4.217673   -0.029264    0.885014
H       -3.381992   -1.559472    1.230246
H       -2.938490   -0.088555    2.123066
C        1.747037    2.530219   -1.078682
H        1.685217    3.608924   -0.900028
H        2.787665    2.217177   -0.957794
H        1.442738    2.325100   -2.109320
C        1.148408    2.301198    1.747434
H        2.165937    1.983833    1.991691
H        1.111650    3.395559    1.744522
H        0.473976    1.925028    2.522038
Ni       0.153172   -0.682046    0.123825
C        3.154364   -0.590134    0.611318
C        2.251145   -1.462602   -0.257431
H        2.999632   -0.778806    1.679376
H        4.204525   -0.833965    0.393918
H        3.031206    0.479196    0.436929
H        2.693112   -2.453860   -0.207896
C        2.159692   -1.132981   -1.747167
H        1.784624   -0.130026   -1.964333
H        3.166073   -1.207515   -2.187673
H        1.529199   -1.854453   -2.279021
C        0.787169   -2.740393    0.635309
C       -0.584601   -2.390544    0.767677
H        1.391258   -2.820642    1.534747
H        1.016267   -3.474734   -0.129500
H       -0.968569   -2.168963    1.762912
H       -1.294968   -2.878442    0.102436

45
Ni-K-s_025, G=-1439.319140 a.u., freq(imag)=i262.27
C        3.384033    0.944118   -0.226894
C        2.068707    0.474878   -0.089037
C        1.824378   -0.906163    0.019115
C        2.907327   -1.798409   -0.005416
C        4.211012   -1.324734   -0.143008
C        4.450347    0.047708   -0.256594
H        3.583702    2.008717   -0.314134
H        2.742205   -2.868184    0.083741
H        5.040712   -2.024996   -0.161964
H        5.465487    0.416966   -0.366682
C        0.076247   -2.234374    1.893538
H       -0.887208   -2.710652    2.094456
H        0.868750   -2.984114    1.984504
H        0.240298   -1.456755    2.645315
C        1.068700    2.844748    1.263104
H        0.317092    3.638299    1.296188
H        1.108811    2.359131    2.242441
H        2.043175    3.296406    1.054385
C        0.715457    2.566185   -1.606144
H       -0.056628    3.341346   -1.612802
H        1.694613    3.042183   -1.721128
H        0.545424    1.898220   -2.455286
C       -0.000145   -2.937319   -0.924182
H        0.738119   -3.693434   -0.640555
H       -0.991370   -3.396297   -0.888746
H        0.198125   -2.621621   -1.952707
P        0.078759   -1.470814    0.205345
P        0.625938    1.606894   -0.031003
Ni      -1.271399    0.441534    0.107486
C       -3.308662   -1.807298    0.466810
C       -3.237623   -0.569485   -0.422919
H       -3.485507   -1.541369    1.514981
H       -4.159088   -2.428480    0.148846
H       -2.419479   -2.435518    0.426418
H       -4.260715   -0.206246   -0.469748
C       -2.812612   -0.754065   -1.879976
H       -1.814542   -1.177878   -2.009464
H       -3.524418   -1.434833   -2.372520
H       -2.852759    0.193282   -2.429690
C       -3.247069    1.381025    0.466630
C       -2.071022    2.142574    0.700150
H       -3.791727    0.988694    1.320795
H       -3.873201    1.714930   -0.353834
H       -1.725591    2.261485    1.726547
H       -1.890026    3.000211    0.054848

23
Ni-K-s_026, G=-1239.801586 a.u., freq(imag)=i243.19
C        2.468217   -1.366212    0.000043
C        2.931669   -0.004593   -0.000091
S        0.867303   -1.758017    0.000126
S        1.900991    1.286487   -0.000177
H        3.208828   -2.165151    0.000091
H        4.004259    0.186575   -0.000139
Ni      -0.184436    0.407430   -0.000034
C       -2.144058   -1.222106    1.322260
C       -2.274557   -0.469502    0.000128
H       -2.255079   -0.548938    2.178617
H       -2.972059   -1.944942    1.375466
H       -1.221242   -1.790512    1.455271
H       -3.276349   -0.049915    0.000126
C       -2.144165   -1.222372   -1.321864
H       -1.221364   -1.790812   -1.454833
H       -2.972177   -1.945212   -1.374861
H       -2.255248   -0.549375   -2.178347
C       -2.063689    1.664182   -0.000098
C       -0.783378    2.266871   -0.000200
H       -2.641700    1.712106    0.917733
H       -2.641759    1.711919   -0.917902
H       -0.412385    2.716639    0.921124
H       -0.412442    2.716451   -0.921639

29
Ni-K-s_027, G=-1393.403599 a.u., freq(imag)=i247.91
C        2.030496    0.678579   -0.000044
C        1.840200   -0.786652    0.000003
C        2.999157   -1.628225    0.000018
C        4.248320   -1.073887   -0.000004
C        4.430669    0.353792   -0.000044
C        3.360494    1.204756   -0.000062
H        2.859394   -2.703785    0.000049
H        5.124880   -1.714438    0.000010
H        5.439896    0.753952   -0.000060
H        3.496492    2.281002   -0.000094
S        0.706192    1.716123   -0.000080
S        0.297974   -1.447124    0.000041
Ni      -1.135455    0.428599   -0.000015
C       -2.741694   -1.577669    1.320356
C       -3.017908   -0.862033    0.000117
H       -2.975164   -0.938035    2.178069
H       -3.415645   -2.445709    1.377011
H       -1.725306   -1.956185    1.445625
H       -4.083300   -0.650266    0.000134
C       -2.741783   -1.577896   -1.320015
H       -1.725409   -1.956449   -1.445282
H       -3.415752   -2.445935   -1.376483
H       -2.975295   -0.938404   -2.177822
C       -3.233408    1.267441   -0.000085
C       -2.105725    2.123803   -0.000162
H       -3.810347    1.198356    0.917102
H       -3.810344    1.198177   -0.917260
H       -1.835463    2.640527    0.920805
H       -1.835454    2.640352   -0.921225

31
Ni-K-s_028, G=-1432.334766 a.u., freq(imag)=i292.34
C        4.376355    0.926847    0.000079
C        3.062445    1.392858    0.000085
C        1.823158    0.719698    0.000030
C        4.845927   -0.385187    0.000010
C        1.640003   -0.725678   -0.000097
C        4.069302   -1.544232   -0.000078
C        2.683169   -1.679162   -0.000123
H        5.137049    1.704977    0.000139
H        5.924931   -0.519241    0.000026
H        4.618712   -2.483589   -0.000119
H        2.966711    2.476394    0.000146
H        2.327762   -2.706703   -0.000194
S        0.427776    1.740834    0.000116
S        0.040550   -1.363875   -0.000231
Ni      -1.369622    0.445388   -0.000048
C       -2.995834   -1.631288    1.308646
C       -3.259177   -0.879757    0.000215
H       -3.190728   -0.988465    2.175616
H       -3.689742   -2.484161    1.376309
H       -1.981558   -2.020520    1.405418
H       -4.334265   -0.705030    0.000288
C       -2.996066   -1.631757   -1.308004
H       -1.981727   -2.020783   -1.404940
H       -3.689775   -2.484831   -1.375117
H       -3.191377   -0.989333   -2.175175
C       -3.469256    1.188568   -0.000218
C       -2.384068    2.110896   -0.000234
H       -4.059026    1.124159    0.911027
H       -4.058888    1.123912   -0.911539
H       -2.158896    2.650193    0.918209
H       -2.158722    2.649971   -0.918765

31
Ni-K-s_029, G=-1319.590938 a.u., freq(imag)=i229.18
C        2.559775   -0.284894    0.778081
C        1.618519   -1.231574    0.945435
S        2.726957    0.741879   -0.631546
S        0.428013   -1.631421   -0.322579
C        4.352134    1.523799   -0.312066
H        5.149977    0.779326   -0.337819
H        4.504700    2.241191   -1.121310
H        4.347201    2.056513    0.641627
C       -0.186975   -3.247084    0.287920
H       -0.562827   -3.165894    1.309655
H       -0.991306   -3.558438   -0.381124
H        0.630821   -3.968499    0.232629
H        3.260738   -0.106964    1.591179
H        1.542349   -1.799487    1.867730
Ni      -1.181817   -0.133300    0.015730
C       -1.341772    2.667141   -0.126243
C       -2.198241    1.600089    0.549982
H       -1.806596    3.038649   -1.043979
H       -1.222542    3.520637    0.553718
H       -0.333731    2.310832   -0.374791
H       -3.200531    1.968555    0.757920
C       -1.616015    1.060645    1.866172
H       -0.666428    0.467235    1.779505
H       -1.286585    1.914189    2.471531
H       -2.335650    0.472585    2.440263
C       -3.070248    0.469806   -0.834092
C       -2.262471   -0.531301   -1.495165
H       -3.288505    1.368870   -1.404687
H       -3.921416    0.105195   -0.262262
H       -1.758278   -0.266773   -2.424109
H       -2.578255   -1.572428   -1.430256

37
Ni-K-s_030, G=-1473.193088 a.u., freq(imag)=i259.90
C        1.825896   -0.838225   -0.028246
C        2.010569    0.524289   -0.308710
C        3.275193    1.000264   -0.671591
C        4.358358    0.122447   -0.725549
C        4.177629   -1.233293   -0.443915
C        2.912738   -1.716755   -0.107689
H        3.409512    2.048862   -0.920377
H        5.338284    0.496206   -1.005569
H        5.016777   -1.919377   -0.502544
H        2.764666   -2.774855    0.085560
S        0.202669   -1.491184    0.375229
S        0.625020    1.670964   -0.279892
C        0.270746   -1.520490    2.214395
H        0.416080   -0.516818    2.617289
H       -0.681143   -1.927356    2.562660
H        1.083347   -2.177915    2.529690
C        0.943484    2.586405    1.285112
H        1.915056    3.077950    1.207973
H        0.163503    3.344807    1.376847
H        0.923377    1.916129    2.145605
Ni      -1.257206    0.387146   -0.073376
C       -3.064602   -1.932502    0.464855
C       -3.052687   -0.849465   -0.613713
H       -3.373053   -1.536205    1.438525
H       -3.806095   -2.693632    0.183866
H       -2.112606   -2.452722    0.582735
H       -4.098036   -0.651549   -0.833785
C       -2.408590   -1.186125   -1.960312
H       -1.354739   -1.471795   -1.907030
H       -2.946505   -2.046235   -2.386954
H       -2.510036   -0.360585   -2.672717
C       -3.355966    1.141305   -0.050352
C       -2.263410    2.018157    0.199149
H       -3.973867    0.833643    0.789213
H       -3.904733    1.320285   -0.969618
H       -2.048810    2.297576    1.231707
H       -2.038400    2.780950   -0.544532

23
Ni-K-t_031, G=-1003.447417 a.u., freq(imag)=i177.00
C       -2.951513   -0.056394    0.233190
H       -3.938603    0.352900    0.399718
C       -2.612731   -1.312597    0.485118
H       -3.289246   -2.057483    0.888788
F       -1.368315   -1.774718    0.260375
Cl      -1.819072    1.116588   -0.438174
Ni       0.325611    0.382027   -0.168219
C        1.566566   -0.895142   -1.575149
C        2.224606   -0.561514   -0.214635
H        1.846729   -0.192646   -2.363978
H        1.905472   -1.897360   -1.863579
H        0.456021   -1.013941   -1.582296
H        3.285018   -0.437202   -0.430295
C        2.032665   -1.637929    0.857326
H        0.981737   -1.810969    1.112706
H        2.434720   -2.589060    0.487639
H        2.568851   -1.387561    1.777248
C        2.243989    1.147312    0.538609
C        0.974241    1.733696    0.961953
H        2.779705    1.718199   -0.218719
H        2.891554    0.832962    1.355622
H        0.689233    2.700251    0.545450
H        0.643817    1.571026    1.988947

23
Ni-K-t_032, G=-941.692083 a.u., freq(imag)=i253.21
C        2.808315   -0.068856   -0.186493
H        3.844567    0.230645   -0.329992
C        2.515212   -1.328508   -0.505327
H        3.196881   -2.075459   -0.893932
F        1.244917   -1.833799   -0.362960
S        1.753583    1.188143    0.458613
Ni      -0.288828    0.438228    0.158271
C       -1.371879   -1.057578    1.579146
C       -2.074367   -0.640988    0.272625
H       -1.661957   -0.426823    2.423453
H       -1.649075   -2.097356    1.804715
H       -0.263466   -1.086054    1.533508
H       -3.122852   -0.469649    0.514626
C       -1.956991   -1.664954   -0.855764
H       -0.919128   -1.850385   -1.145265
H       -2.383424   -2.624295   -0.530296
H       -2.509769   -1.345669   -1.745789
C       -2.155509    1.212774   -0.516692
C       -0.925385    1.863797   -0.908379
H       -2.728295    1.695281    0.273463
H       -2.781590    0.814000   -1.311841
H       -0.653352    2.804423   -0.434044
H       -0.579319    1.760724   -1.936065

27
Ni-K-t_033, G=-981.346817 a.u., freq(imag)=i220.92
C       -2.452579    0.260370   -1.010984
H       -3.215143   -0.084108   -1.700919
C       -2.147234    1.553958   -0.951798
H       -2.607954    2.336481   -1.546280
F       -1.209710    2.026517   -0.109522
S       -1.680739   -0.996665    0.001230
C       -2.394093   -0.626829    1.659840
H       -1.951500   -1.339259    2.360347
H       -2.169396    0.397939    1.958346
H       -3.473167   -0.785650    1.612941
Ni       0.480717   -0.432419    0.086802
C        1.670154    0.391467    1.787730
C        2.364595    0.412955    0.414821
H        1.949647   -0.473535    2.393368
H        1.943626    1.308030    2.324142
H        0.548275    0.467304    1.779501
H        3.403240    0.133068    0.578823
C        2.267174    1.747911   -0.320837
H        1.233249    2.055009   -0.510028
H        2.731631    2.531886    0.290834
H        2.797073    1.721429   -1.277334
C        2.315671   -1.065574   -0.871302
C        1.030383   -1.449664   -1.418409
H        2.838079   -1.831471   -0.301135
H        2.969967   -0.505510   -1.534825
H        0.693784   -2.475560   -1.276110
H        0.703289   -0.987916   -2.350475

27
Ni-K-t_034, G=-613.295404 a.u., freq(imag)=i208.62
C        2.434245   -1.037623   -0.000134
H        3.507846   -1.228593   -0.000153
C        1.456364   -2.142839   -0.000193
H        1.789608   -3.188287   -0.000294
N        1.930353    0.147721   -0.000047
O        0.260305   -1.858356   -0.000119
C        2.855378    1.281795    0.000054
H        2.662927    1.895465   -0.884286
H        2.662969    1.895259    0.884548
H        3.899334    0.955861   -0.000006
Ni      -0.051133    0.254062   -0.000013
C       -2.214842   -0.846655    1.319822
C       -2.185174   -0.075726    0.000194
H       -2.244170   -0.164906    2.176259
H       -3.147863   -1.429482    1.341682
H       -1.398298   -1.556248    1.460046
H       -3.069891    0.555346    0.000307
C       -2.215246   -0.846773   -1.319351
H       -1.398744   -1.556377   -1.459758
H       -3.148278   -1.429594   -1.340884
H       -2.244822   -0.165098   -2.175839
C       -1.488543    1.955736   -0.000074
C       -0.094870    2.182757   -0.000205
H       -2.040052    2.143153    0.916386
H       -2.040207    2.142945   -0.916483
H        0.381358    2.512905    0.922335
H        0.381227    2.512668   -0.922898

31
Ni-K-t_035, G=-919.294133 a.u., freq(imag)=i217.65
C       -2.244720    1.510897    0.244325
H       -3.178621    1.983129    0.534962
C       -1.061128    2.327153    0.047604
H       -1.183650    3.414056    0.048055
N        0.104164    1.804649   -0.160781
C       -3.528659   -1.091482    0.255517
H       -3.710300   -1.812386   -0.547274
H       -3.394639   -1.645571    1.191601
H       -4.396234   -0.433299    0.351333
C        1.173873    2.753502   -0.487420
H        2.068863    2.535296    0.097899
H        1.432190    2.662763   -1.548210
H        0.868224    3.788062   -0.295599
P       -2.018425   -0.109527   -0.108172
Ni       0.189839   -0.443929   -0.135288
C        2.104670    0.173889    1.705444
C        2.267940   -0.619702    0.406117
H        1.721934   -0.471606    2.503351
H        3.104148    0.509871    2.023429
H        1.462960    1.053210    1.647278
H        2.882218   -1.473420    0.679902
C        2.920986    0.002457   -0.826038
H        2.298344    0.706505   -1.377647
H        3.833852    0.536203   -0.522119
H        3.226521   -0.780115   -1.527995
C        1.137208   -2.449993   -0.088885
C       -0.207119   -2.359701   -0.490607
H        1.349123   -2.858743    0.893810
H        1.897479   -2.622501   -0.843269
H       -0.974622   -2.737605    0.181265
H       -0.454356   -2.395594   -1.551011

27
Ni-K-t_036, G=-936.255782 a.u., freq(imag)=i208.28
C        2.378238   -1.423813   -0.156145
H        3.260555   -1.997510   -0.442181
C        2.606895   -0.008421    0.126996
H        3.639713    0.324721    0.251738
N        1.640637    0.841586    0.214741
C        1.959537    2.236595    0.530855
H        1.643604    2.874032   -0.300465
H        1.390807    2.535580    1.417647
H        3.027957    2.382626    0.719070
S        0.918714   -2.148641   -0.047362
Ni      -0.218529    0.378807    0.027165
C       -1.707470    0.499347    1.691734
C       -2.324388    0.113435    0.333537
H       -1.746464    1.572468    1.893038
H       -2.273165   -0.022084    2.473720
H       -0.667646    0.125646    1.892821
H       -3.227972    0.711970    0.234712
C       -2.679639   -1.366946    0.206613
H       -1.840206   -2.028123    0.431252
H       -3.482407   -1.599109    0.917884
H       -3.053212   -1.613900   -0.791293
C       -1.812712    0.869713   -1.376570
C       -0.421143    0.862354   -1.794364
H       -2.241689    1.862160   -1.255557
H       -2.472990    0.185351   -1.903857
H        0.054852    1.822282   -1.987917
H       -0.072708    0.050843   -2.432557

27
Ni-K-t_037, G=-998.465105 a.u., freq(imag)=i264.10
C        2.860135   -0.399347    0.209516
H        3.916969   -0.615024    0.262333
C        2.352796    0.844141    0.352944
H        3.120938    1.610298    0.502830
N        1.059402    1.288335    0.378380
C        0.931922    2.743302    0.294035
H        1.131427    3.133215   -0.717764
H       -0.079467    3.050591    0.576065
H        1.630686    3.240732    0.984204
Cl       1.878301   -1.839241   -0.059562
Ni      -0.399733    0.269881   -0.081509
C       -3.034216    0.538510    0.747414
C       -2.228115   -0.692967    0.326512
H       -3.597176    0.958882   -0.093049
H       -3.756344    0.262375    1.529215
H       -2.401127    1.334142    1.158697
H       -2.916887   -1.455137   -0.039516
C       -1.446236   -1.344544    1.483051
H       -0.670771   -0.701209    1.929108
H       -2.154183   -1.566108    2.296193
H       -0.968023   -2.278436    1.177736
C       -1.649778   -0.589275   -1.562984
C       -0.579713    0.311388   -1.954810
H       -2.657464   -0.286791   -1.843999
H       -1.471671   -1.650926   -1.729464
H       -0.847102    1.298579   -2.332093
H        0.325020   -0.110348   -2.388421

27
Ni-K-t_038, G=-638.098801 a.u., freq(imag)=i267.10
C        2.544747   -1.340068   -0.093395
H        3.420401   -1.975230   -0.086809
C        2.530699   -0.023367   -0.359519
H        3.509847    0.416553   -0.566175
N        1.436529    0.812819   -0.441095
C        1.779464    2.231853   -0.448585
H        0.900118    2.829707   -0.704725
H        2.158206    2.588142    0.524298
H        2.554940    2.444803   -1.201602
F        1.392269   -2.026247    0.200187
Ni      -0.214022    0.255398    0.098303
C       -1.533007   -1.454232   -1.238472
C       -2.176019   -0.403063   -0.316469
H       -1.262001   -2.361638   -0.691684
H       -2.259892   -1.726979   -2.018815
H       -0.634710   -1.098238   -1.762462
H       -3.069832   -0.868519    0.100482
C       -2.605059    0.881133   -1.033650
H       -1.767825    1.396934   -1.520288
H       -3.335806    0.639486   -1.819583
H       -3.079078    1.586829   -0.342648
C       -1.674097   -0.169346    1.576749
C       -0.412565    0.443521    1.959265
H       -1.802802   -1.214132    1.858222
H       -2.568850    0.423891    1.763277
H        0.335861   -0.172851    2.455172
H       -0.417047    1.487992    2.271278

35
Ni-K-t_039, G=-672.739630 a.u., freq(imag)=i274.28
C       -1.047871    2.127290   -0.372893
H       -1.160760    3.201111   -0.556613
C       -2.159678    1.358428   -0.340630
H       -3.173795    1.705712   -0.510094
N        0.199444    1.629894   -0.197687
N       -1.978345   -0.034278    0.051117
C        1.182999    2.656441    0.112681
H        2.197919    2.343091   -0.141997
H        0.980038    3.576164   -0.459564
H        1.196502    2.947051    1.179864
C       -2.862966   -0.879958   -0.783047
H       -2.836305   -1.921877   -0.457016
H       -3.899906   -0.521133   -0.706173
H       -2.544774   -0.810884   -1.824912
C       -2.351793   -0.200727    1.484536
H       -3.402745    0.084254    1.637557
H       -2.216951   -1.240685    1.800531
H       -1.716918    0.449266    2.088176
Ni       0.074918   -0.370006   -0.049514
C        2.505792    0.084643    1.414741
C        2.292188   -0.597483    0.057657
H        2.401666   -0.659021    2.215434
H        3.535848    0.473388    1.473753
H        1.824251    0.901821    1.637387
H        2.969672   -1.450196    0.104797
C        2.676535    0.095917   -1.254155
H        1.989455    0.881237   -1.565745
H        3.690141    0.520240   -1.168958
H        2.712789   -0.648623   -2.060139
C        1.102854   -2.374935   -0.074239
C       -0.295793   -2.304201   -0.190542
H        1.526422   -2.723155    0.864053
H        1.679087   -2.643611   -0.955132
H       -0.906722   -2.598173    0.661007
H       -0.743919   -2.467612   -1.168490

31
Ni-K-t_040, G=-653.346755 a.u., freq(imag)=i277.76
C        2.725495   -0.006361   -0.012936
H        3.801677    0.093069   -0.137824
C        2.151254   -1.193275    0.271372
H        2.839280   -2.036454    0.370074
N        0.808276   -1.458300    0.463479
C        0.521208   -2.883011    0.616645
H       -0.531906   -3.029872    0.872181
H        0.731490   -3.463684   -0.297804
H        1.122487   -3.320128    1.429738
O        1.983035    1.133111   -0.252619
C        2.658221    2.335607    0.070576
H        3.604425    2.423704   -0.485048
H        2.001907    3.160631   -0.217796
H        2.875567    2.401361    1.146462
Ni      -0.511452   -0.346941   -0.108826
C       -1.098903    1.967019    0.994188
C       -2.088052    1.024380    0.292854
H       -0.642097    2.662038    0.282639
H       -1.641999    2.560492    1.745979
H       -0.288799    1.445156    1.517709
H       -2.859185    1.661036   -0.143458
C       -2.795749    0.039389    1.232219
H       -2.100253   -0.608656    1.780105
H       -3.372712    0.599315    1.983975
H       -3.495569   -0.602381    0.685715
C       -1.820887    0.455651   -1.577653
C       -0.848217   -0.557550   -1.951111
H       -1.633690    1.462585   -1.951031
H       -2.866894    0.166101   -1.676415
H        0.037452   -0.250521   -2.505681
H       -1.208967   -1.557328   -2.192723

35
Ni-K-t_041, G=-959.386066 a.u., freq(imag)=i296.94
C        1.142370    2.358003   -0.285887
H        1.381424    3.414465   -0.453074
C        2.181804    1.465743   -0.159720
H        3.215358    1.788726   -0.227905
N       -0.165238    2.048877   -0.235706
C       -1.101004    3.153055   -0.362437
H       -1.625107    3.374481    0.579701
H       -0.581023    4.071841   -0.668479
H       -1.867792    2.945343   -1.120747
C        2.281793   -0.739442    1.766462
H        2.046114   -1.790647    1.964206
H        3.366784   -0.601794    1.839020
H        1.801547   -0.123530    2.532641
C        2.714307   -1.254726   -1.019212
H        3.776028   -1.044905   -0.844076
H        2.540913   -2.323595   -0.853677
H        2.483714   -1.020419   -2.062815
P        1.661047   -0.198673    0.094875
Ni      -0.679157    0.207433    0.055531
C       -0.428268   -2.843310    0.490615
C       -1.384815   -1.952103   -0.303152
H       -0.574946   -2.733786    1.571625
H       -0.615667   -3.900584    0.246010
H        0.620214   -2.639258    0.276235
H       -2.333682   -2.485365   -0.275801
C       -1.078231   -1.790409   -1.796474
H       -0.083304   -1.385143   -1.995294
H       -1.144164   -2.773922   -2.289832
H       -1.810046   -1.136850   -2.286019
C       -2.644537   -0.660659    0.718946
C       -2.388716    0.736389    0.808353
H       -2.599834   -1.268496    1.620886
H       -3.455238   -0.938237    0.051664
H       -2.092972    1.170987    1.762948
H       -2.959166    1.395275    0.159773

31
Ni-K-t_042, G=-976.333649 a.u., freq(imag)=i279.60
C        2.236189   -1.396183    0.567957
H        2.933831   -2.163635    0.875894
C        2.549560   -0.063999    0.512328
H        3.580534    0.224995    0.744198
N        1.691827    0.928781    0.222180
C        2.244641    2.268927    0.130017
H        2.247037    2.651678   -0.901887
H        1.674265    2.981951    0.740377
H        3.283981    2.290225    0.486761
S        0.580502   -1.828236    0.205687
C        0.613620   -2.241706   -1.600949
H        1.199774   -3.153292   -1.740652
H       -0.411936   -2.414619   -1.939820
H        1.063058   -1.419260   -2.161173
Ni      -0.153474    0.478052   -0.045338
C       -1.965685    0.033375    1.903683
C       -2.324411    0.053131    0.411846
H       -1.769727    1.043317    2.282243
H       -2.824347   -0.363279    2.469089
H       -1.102477   -0.593150    2.142628
H       -3.255826    0.613720    0.358403
C       -2.645964   -1.303627   -0.218930
H       -1.927237   -2.081636    0.042412
H       -3.632945   -1.642753    0.130445
H       -2.701700   -1.238208   -1.312266
C       -1.863913    1.632227   -0.856373
C       -0.522289    2.068645   -1.063019
H       -2.477049    2.295189   -0.252939
H       -2.406512    1.172771   -1.680654
H       -0.202403    2.977286   -0.559866
H       -0.034368    1.878829   -2.019320

31
Ni-K-t_043, G=-1038.133015 a.u., freq(imag)=i217.07
C        2.214003    1.279400    0.691373
H        2.776348    1.915388    1.364600
C        2.029643   -0.012982    0.975583
H        2.457524   -0.379513    1.905334
N        1.333504   -1.011645    0.181713
C        1.321974   -2.308791    0.930427
H        0.769587   -3.049842    0.351866
H        2.346843   -2.667566    1.087340
H        0.835962   -2.174012    1.899269
C        2.024494   -1.231656   -1.133371
H        1.510834   -2.030710   -1.668495
H        1.995553   -0.320938   -1.727768
H        3.065727   -1.522484   -0.956144
Cl       1.625836    2.113429   -0.712534
Ni      -0.573843   -0.427847    0.064391
C       -2.248985    1.902673   -0.176680
C       -2.399945    0.521471    0.452604
H       -2.772553    1.970394   -1.134711
H       -2.689399    2.654176    0.491289
H       -1.203543    2.184551   -0.339405
H       -3.450045    0.265524    0.578372
C       -1.730123    0.369592    1.828086
H       -0.610466    0.405191    1.834202
H       -1.981204    1.252574    2.429149
H       -2.054148   -0.525378    2.364430
C       -2.421295   -0.865595   -0.973768
C       -1.155074   -1.298875   -1.515454
H       -3.014280   -0.194533   -1.589606
H       -3.016074   -1.625364   -0.470606
H       -0.772804   -0.797552   -2.404677
H       -0.908164   -2.358391   -1.449086

31
Ni-K-t_044, G=-677.772713 a.u., freq(imag)=i215.16
C       -1.780137    1.987184   -0.002877
H       -2.120766    2.969800    0.301949
C       -2.044075    0.853798    0.644891
H       -2.640576    0.896607    1.550560
N       -1.611106   -0.461679    0.200169
C       -2.266293   -0.810311   -1.104716
H       -1.951862   -1.811272   -1.402095
H       -3.355443   -0.789496   -0.987042
H       -1.966108   -0.091568   -1.865361
C       -1.985861   -1.485664    1.222171
H       -1.628821   -2.462892    0.895052
H       -1.525309   -1.237798    2.181049
H       -3.075819   -1.523521    1.343266
F       -1.040178    2.000778   -1.130180
Ni       0.374926   -0.363885    0.122609
C        1.662550    0.597262    1.736092
C        2.325192    0.311979    0.379048
H        1.845953   -0.189633    2.471309
H        2.063789    1.543445    2.120952
H        0.563981    0.804809    1.707335
H        3.327926   -0.058458    0.581499
C        2.369511    1.501976   -0.576072
H        1.375923    1.888994   -0.826609
H        2.929509    2.321203   -0.106395
H        2.879865    1.249707   -1.510165
C        2.114245   -1.389653   -0.644488
C        0.797849   -1.720952   -1.132773
H        2.553967   -2.076498    0.075997
H        2.827389   -1.015454   -1.374471
H        0.347754   -2.656486   -0.800540
H        0.532175   -1.421666   -2.146556

31
Ni-K-t_045, G=-653.373072 a.u., freq(imag)=i264.82
C       -1.056769   -2.180219    0.000465
H       -1.166382   -3.271135    0.000704
C       -2.145685   -1.386068    0.000313
H       -3.180886   -1.716019    0.000366
O        0.164754   -1.710184    0.000340
N       -1.892159    0.056702   -0.000084
C       -2.501223    0.661972    1.211877
H       -2.023279    0.239386    2.097358
H       -2.370146    1.747130    1.205762
H       -3.577138    0.436499    1.247326
C       -2.500677    0.661199   -1.212717
H       -2.022381    0.237990   -2.097709
H       -3.576590    0.435763   -1.248474
H       -2.369537    1.746355   -1.207276
Ni       0.150000    0.220122    0.000096
C        2.540085   -0.738700   -1.304602
C        2.415671    0.049723   -0.000232
H        2.446316   -0.077190   -2.175494
H        3.545610   -1.186907   -1.349683
H        1.803096   -1.537528   -1.379612
H        3.246624    0.754310   -0.000470
C        2.540688   -0.738581    1.304143
H        1.803678   -1.537346    1.379605
H        3.546203   -1.186860    1.348757
H        2.447411   -0.076973    2.175013
C        1.532584    1.957899    0.000051
C        0.126076    2.160499    0.000370
H        2.075304    2.197362   -0.911073
H        2.075712    2.197151    0.910987
H       -0.340714    2.516589   -0.917521
H       -0.340333    2.516207    0.918604

35
Ni-K-t_046, G=-693.031092 a.u., freq(imag)=i213.70
C       -2.272257    0.231761   -0.972408
H       -2.937171    0.474277   -1.798931
C       -1.737540   -0.992796   -0.885211
H       -1.959603   -1.713182   -1.663306
O       -2.000527    1.230396   -0.093461
N       -0.859009   -1.463460    0.180741
C       -0.563653   -2.910646   -0.034066
H       -0.118558   -3.056596   -1.018137
H        0.132236   -3.254468    0.732884
H       -1.490326   -3.493659    0.032062
C       -2.882642    2.366206   -0.154046
H       -2.919274    2.770453   -1.171714
H       -3.889156    2.087973    0.174324
H       -2.467852    3.113046    0.523010
C       -1.519014   -1.330228    1.523046
H       -0.820925   -1.661604    2.295852
H       -1.802033   -0.292603    1.692973
H       -2.419349   -1.954446    1.555178
Ni       0.755636   -0.296979    0.130725
C        1.192392    1.340370    1.646879
C        1.963894    1.385629    0.322051
H        1.739104    0.829264    2.442688
H        0.991142    2.372340    1.962205
H        0.162954    0.914722    1.582827
H        2.996361    1.642604    0.548782
C        1.379089    2.334417   -0.719911
H        0.331339    2.111239   -0.947515
H        1.417100    3.361857   -0.333867
H        1.948843    2.315290   -1.653496
C        2.793463   -0.212178   -0.587515
C        1.918913   -1.267505   -1.023499
H        3.523494   -0.468111    0.177510
H        3.179627    0.460738   -1.348362
H        2.070961   -2.260270   -0.603798
H        1.554679   -1.252582   -2.050862

39
Ni-K-t_047, G=-999.084792 a.u., freq(imag)=i232.20
C        2.842988    0.122932   -0.847186
H        3.619800    0.162076   -1.608246
C        1.920681   -0.873176   -1.022259
H        2.079984   -1.452131   -1.928903
N        3.003542    1.103078    0.077275
P        0.486305   -1.457374   -0.109632
C        2.133646    1.280472    1.225557
H        2.511261    0.753313    2.114254
H        2.067667    2.346239    1.468824
H        1.126476    0.923929    0.999637
C        4.250420    1.864803    0.123566
H        4.033202    2.930996    0.250736
H        4.886412    1.538134    0.957457
H        4.804031    1.731648   -0.807795
C        1.026653   -2.121204    1.527504
H        0.198074   -2.666539    1.990662
H        1.873155   -2.801004    1.389986
H        1.326331   -1.313302    2.198288
C        0.049605   -2.989245   -1.040582
H        0.906281   -3.670494   -1.074055
H       -0.788868   -3.494761   -0.553261
H       -0.244237   -2.737435   -2.063658
Ni      -1.246514   -0.073480   -0.103243
C       -1.781967    1.235782   -1.798366
C       -2.530395    1.513772   -0.491455
H       -2.361191    0.635318   -2.503045
H       -1.510191    2.188201   -2.269731
H       -0.761429    0.754395   -1.698605
H       -3.587490    1.642340   -0.712085
C       -1.975231    2.682266    0.314349
H       -0.918191    2.548684    0.573695
H       -2.049378    3.604582   -0.276796
H       -2.533559    2.842156    1.241211
C       -3.170881    0.073619    0.826485
C       -2.192360   -0.838410    1.366639
H       -3.957773   -0.359405    0.212874
H       -3.513974    0.877647    1.470938
H       -2.337340   -1.904238    1.196508
H       -1.724980   -0.593518    2.319976

31
Ni-K-t_048, G=-976.340367 a.u., freq(imag)=i285.52
C       -1.691174    2.084307   -0.207610
H       -2.152667    3.065820   -0.300915
C       -2.473914    1.009125   -0.072813
H       -3.562172    1.049035   -0.041338
N       -1.895705   -0.324617    0.100794
C       -2.614269   -1.244732   -0.818266
H       -2.307224   -2.276948   -0.647118
H       -3.699021   -1.171062   -0.654294
H       -2.391795   -0.961419   -1.848697
C       -2.135217   -0.746438    1.511604
H       -1.754783   -1.758271    1.673020
H       -1.621139   -0.050957    2.177138
H       -3.211506   -0.730393    1.737370
S        0.046530    1.999051   -0.238171
Ni       0.173011   -0.299907   -0.108080
C        2.403122    0.470451    1.584528
C        2.499853   -0.164496    0.194246
H        2.046395   -0.255081    2.326482
H        3.413385    0.778494    1.899566
H        1.750823    1.343086    1.620025
H        3.294799   -0.903402    0.285761
C        2.937766    0.729599   -0.964494
H        2.308794    1.605705   -1.119117
H        3.965072    1.077108   -0.771079
H        2.962065    0.165690   -1.905081
C        1.629468   -2.021857   -0.253420
C        0.234997   -2.220897   -0.427301
H        2.070349   -2.443578    0.645797
H        2.269655   -2.084982   -1.129956
H       -0.298681   -2.774629    0.344376
H       -0.144992   -2.359685   -1.439362

35
Ni-K-t_049, G=-1016.014669 a.u., freq(imag)=i220.13
C        2.217128   -0.341551   -0.816060
H        2.957055   -0.170946   -1.593771
C        1.289126   -1.282511   -1.063949
H        1.322820   -1.809768   -2.012636
N        0.214583   -1.709511   -0.174221
C        0.750556   -2.255386    1.113716
H       -0.083572   -2.596148    1.728108
H        1.418818   -3.097946    0.903634
H        1.302132   -1.486295    1.652451
C       -0.578742   -2.786638   -0.842595
H       -1.406379   -3.078507   -0.194939
H       -0.976788   -2.420953   -1.791836
H        0.054934   -3.662116   -1.032632
S        2.389752    0.664200    0.614729
C        3.847287    1.673355    0.153028
H        3.647353    2.265049   -0.742888
H        4.026658    2.345367    0.995152
H        4.723750    1.037772    0.011100
Ni      -0.997018   -0.141469   -0.028851
C       -1.628613    1.078409   -1.831325
C       -1.960952    1.661851   -0.449377
H       -2.455226    0.509000   -2.262936
H       -1.383399    1.909679   -2.504771
H       -0.699270    0.458162   -1.884575
H       -2.973954    2.055885   -0.497832
C       -0.985584    2.723653    0.045658
H        0.034840    2.341434    0.163356
H       -0.947830    3.547286   -0.679504
H       -1.302159    3.146051    1.003992
C       -2.663610    0.613876    1.118798
C       -1.842421   -0.447846    1.642631
H       -3.627225    0.325077    0.704258
H       -2.697217    1.540362    1.685697
H       -2.253565   -1.457078    1.649744
H       -1.168443   -0.224117    2.469400

27
Ni-K-t_050, G=-899.896317 a.u., freq(imag)=i206.62
C       -1.150977    2.310128   -0.000206
H       -1.257185    3.402965   -0.000280
C       -2.335253    1.472176   -0.000219
H       -3.330459    1.906155   -0.000297
O       -0.002680    1.826186   -0.000112
P       -1.926931   -0.158136   -0.000096
C       -3.405079   -1.237164   -0.000136
H       -4.323722   -0.645586    0.000044
H       -3.386002   -1.882516   -0.885640
H       -3.385841   -1.882818    0.885141
Ni       0.279172   -0.290017    0.000032
C        2.468856    0.787146    1.316680
C        2.442654    0.018662    0.000147
H        2.471173    0.108234    2.175913
H        3.415341    1.348468    1.351055
H        1.665181    1.515207    1.434329
H        3.298987   -0.649560    0.000240
C        2.469026    0.786994   -1.316472
H        1.665363    1.515036   -1.434314
H        3.415513    1.348317   -1.350787
H        2.471460    0.107981   -2.175626
C        1.654797   -2.017379    0.000212
C        0.259532   -2.244792    0.000141
H        2.202701   -2.205582    0.918170
H        2.202812   -2.205686   -0.917659
H       -0.219093   -2.576056    0.920972
H       -0.218984   -2.576157   -0.920710

23
Ni-K-t_051, G=-916.840183 a.u., freq(imag)=i209.35
C       -2.009766   -1.689310   -0.000059
H       -2.499527   -2.671024   -0.000089
C       -2.823969   -0.464656   -0.000028
H       -3.910852   -0.520849   -0.000033
O       -0.778277   -1.609876   -0.000051
S       -2.041362    0.977652    0.000014
Ni       0.115943    0.328173    0.000008
C        1.910725   -1.269206   -1.318994
C        2.109843   -0.528182   -0.000002
H        2.129683   -0.624398   -2.175967
H        2.638197   -2.094869   -1.343355
H        0.925301   -1.719228   -1.453114
H        3.125407   -0.142775    0.000017
C        1.910707   -1.269290    1.318941
H        0.925288   -1.719336    1.453009
H        2.638194   -2.094942    1.343268
H        2.129635   -0.624530    2.175958
C        1.931247    1.626571    0.000066
C        0.639883    2.201860    0.000070
H        2.509345    1.667697   -0.918082
H        2.509326    1.667639    0.918229
H        0.254805    2.638841   -0.921463
H        0.254786    2.638785    0.921621

23
Ni-K-t_052, G=-979.065328 a.u., freq(imag)=i286.18
C       -2.794581   -0.800057   -0.000041
H       -3.868763   -0.891058   -0.000077
C       -1.828044   -1.740607    0.000096
H       -2.153083   -2.788689    0.000190
O       -0.542301   -1.525310    0.000129
Cl      -2.184010    0.885494   -0.000187
Ni       0.058493    0.327934   -0.000032
C        2.070712   -1.172567   -1.304906
C        2.203644   -0.382563    0.000138
H        2.171571   -0.515674   -2.177428
H        2.895283   -1.900543   -1.352069
H        1.129838   -1.718409   -1.372240
H        3.215759    0.020636    0.000142
C        2.070595   -1.172302    1.305331
H        1.129714   -1.718127    1.372694
H        2.895159   -1.900270    1.352713
H        2.171380   -0.515231    2.177728
C        1.874379    1.611738   -0.000081
C        0.559673    2.179404   -0.000198
H        2.457901    1.738276   -0.909418
H        2.457818    1.738460    0.909283
H        0.194002    2.639559   -0.918584
H        0.193920    2.639747    0.918062

23
Ni-K-t_053, G=-618.690643 a.u., freq(imag)=i285.71
C        2.882904   -0.136906   -0.000065
H        3.918850    0.155802   -0.000103
C        2.227414   -1.307463    0.000005
H        2.810415   -2.234869    0.000033
O        0.918509   -1.402739    0.000041
F        2.006482    1.000100   -0.000095
Ni       0.110375    0.368947   -0.000020
C       -1.750083   -1.276391    1.304497
C       -1.973077   -0.500795    0.000071
H       -1.916220   -0.635917    2.179187
H       -2.490530   -2.089078    1.353153
H       -0.755120   -1.718436    1.366610
H       -3.027319   -0.223944    0.000085
C       -1.750148   -1.276509   -1.304296
H       -0.755188   -1.718559   -1.366417
H       -2.490596   -2.089201   -1.352841
H       -1.916328   -0.636114   -2.179035
C       -1.834108    1.470437   -0.000021
C       -0.562164    2.141851   -0.000084
H       -2.428032    1.567015    0.907181
H       -2.428079    1.566933   -0.907201
H       -0.231574    2.630791    0.917732
H       -0.231621    2.630707   -0.917961

27
Ni-K-t_054, G=-633.948968 a.u., freq(imag)=i281.64
C       -1.461883   -2.007300   -0.047727
H       -1.702063   -3.075537   -0.057969
C       -2.437193   -1.100405   -0.232657
H       -3.484627   -1.249552   -0.459221
O       -0.204786   -1.669085    0.136437
O       -1.983036    0.254067   -0.275971
C       -2.828811    1.142784    0.466933
H       -3.855327    1.048455    0.094620
H       -2.804075    0.900542    1.535674
H       -2.475357    2.159093    0.295029
Ni       0.006444    0.243447   -0.052556
C        2.330787   -0.997640   -1.145666
C        2.252998   -0.064380    0.065858
H        2.331605   -0.428764   -2.083844
H        3.284716   -1.545854   -1.100671
H        1.516921   -1.722080   -1.164541
H        3.168105    0.526719    0.040440
C        2.225727   -0.725161    1.447179
H        1.400429   -1.428229    1.558695
H        3.169815   -1.274280    1.587857
H        2.170643    0.027312    2.243861
C        1.565113    1.834710   -0.170444
C        0.170327    2.147372   -0.218028
H        2.131222    1.955662   -1.091699
H        2.106779    2.162044    0.714318
H       -0.268741    2.438300   -1.173018
H       -0.270299    2.629915    0.655632

31
Ni-K-t_055, G=-940.018880 a.u., freq(imag)=i255.08
C        0.726803    2.353156    0.000064
H        0.651188    3.449656    0.000081
C        1.961206    1.756958    0.000093
H        2.887347    2.323135    0.000133
O       -0.411134    1.726669    0.000017
C        2.769844   -0.697083    1.436580
H        2.319696   -0.335886    2.365525
H        2.737479   -1.791977    1.431807
H        3.817084   -0.375635    1.404221
C        2.769933   -0.697034   -1.436427
H        2.319845   -0.335803   -2.365388
H        3.817172   -0.375591   -1.403991
H        2.737564   -1.791928   -1.431697
P        1.826327   -0.008885    0.000059
Ni      -0.381188   -0.235632   -0.000016
C       -2.782684    0.631163   -1.301136
C       -2.621785   -0.155235   -0.000086
H       -2.656103   -0.020515   -2.175298
H       -3.806607    1.036082   -1.349322
H       -2.083989    1.464870   -1.374057
H       -3.409744   -0.907783   -0.000125
C       -2.782766    0.631117    1.300981
H       -2.084075    1.464820    1.373976
H       -3.806692    1.036034    1.349116
H       -2.656241   -0.020593    2.175127
C       -1.606829   -2.029209   -0.000088
C       -0.189370   -2.176641   -0.000045
H       -2.137154   -2.291490   -0.911814
H       -2.137213   -2.291524    0.911593
H        0.295910   -2.510694   -0.916553
H        0.295850   -2.510728    0.916483

27
Ni-K-t_056, G=-956.955928 a.u., freq(imag)=i274.30
C       -2.359497   -1.358535   -0.310112
H       -3.354281   -1.742856   -0.498459
C       -1.256676   -2.121783   -0.068856
H       -1.372227   -3.212214   -0.004803
O       -0.049361   -1.670679    0.088657
S       -2.053780    0.373328   -0.455782
C       -2.650868    1.050503    1.156055
H       -2.165691    0.532947    1.985404
H       -2.420571    2.119099    1.185059
H       -3.733645    0.912373    1.209621
Ni       0.197298    0.252537   -0.143806
C        2.601663   -1.065810   -0.960097
C        2.399341   -0.084526    0.195263
H        2.702705   -0.535546   -1.915328
H        3.543568   -1.612536   -0.794943
H        1.794098   -1.793363   -1.038169
H        3.299615    0.527845    0.229296
C        2.247965   -0.682989    1.595364
H        1.425877   -1.395422    1.660641
H        3.180449   -1.209351    1.854032
H        2.105700    0.102926    2.347890
C        1.722477    1.843696   -0.206252
C        0.350703    2.160904   -0.430645
H        2.392220    1.898074   -1.061102
H        2.166137    2.195768    0.721873
H        0.025091    2.386504   -1.445333
H       -0.188657    2.698125    0.349823

27
Ni-K-t_057, G=-1018.712645 a.u., freq(imag)=i184.27
C       -2.843063   -0.080823   -0.793029
H       -3.570427   -0.121920   -1.595485
C       -2.035534    0.969623   -0.658438
H       -2.085952    1.832121   -1.317992
O       -1.064464    1.037579    0.344160
C       -1.183362    2.219001    1.194467
H       -2.182319    2.221999    1.634496
H       -0.424200    2.119459    1.968454
H       -1.015597    3.121175    0.599490
Cl      -2.828302   -1.461595    0.247901
Ni       0.642370    0.242342   -0.077467
C        1.013452   -1.963215   -0.501286
C        2.248302   -1.117507   -0.122952
H        0.874157   -2.048644   -1.581848
H        1.161313   -2.968130   -0.087492
H        0.041142   -1.663239   -0.040590
H        3.071726   -1.504785   -0.720904
C        2.605347   -1.163379    1.364187
H        1.802449   -0.785981    2.009977
H        2.791108   -2.203039    1.660208
H        3.510876   -0.589127    1.580553
C        2.632410    0.583996   -0.864178
C        1.739657    1.693298   -0.544522
H        2.713221    0.341326   -1.922931
H        3.601727    0.616246   -0.370264
H        1.268709    2.226285   -1.371375
H        1.989296    2.321195    0.311692

27
Ni-K-t_058, G=-658.349729 a.u., freq(imag)=i178.41
C       -2.200577   -1.682974   -0.549754
H       -2.784294   -2.435797   -1.063285
C       -2.539048   -0.405306   -0.425811
H       -3.457355   -0.000849   -0.835369
O       -1.709338    0.497457    0.229928
C       -2.384120    1.685236    0.732062
H       -3.179728    1.377003    1.414082
H       -1.634322    2.267111    1.264875
H       -2.787589    2.258200   -0.107447
F       -1.033197   -2.136994   -0.036865
Ni       0.229044    0.364214    0.103664
C        2.258642   -1.487242   -0.615604
C        2.244883   -0.255375    0.293314
H        2.751258   -1.277136   -1.569473
H        2.820117   -2.290379   -0.122630
H        1.257292   -1.877207   -0.824657
H        3.264320    0.077574    0.483213
C        1.627308   -0.506870    1.689531
H        0.556709   -0.815033    1.710322
H        2.131300   -1.383123    2.115267
H        1.766754    0.335875    2.371474
C        2.005557    1.322142   -0.701339
C        0.667778    1.639911   -1.195889
H        2.710774    0.996850   -1.464225
H        2.435969    2.065448   -0.031456
H        0.392931    1.299611   -2.195208
H        0.233566    2.600003   -0.914763

35
Ni-K-t_059, G=-979.680677 a.u., freq(imag)=i229.66
C       -2.560281    1.051407   -0.649952
H       -3.307771    1.630564   -1.193121
C       -2.278524   -0.222298   -0.976623
H       -2.806079   -0.663518   -1.817169
O       -1.937307    1.690175    0.362191
C       -1.162759   -2.863543   -0.940014
H       -0.832972   -2.767382   -1.978659
H       -0.509120   -3.581521   -0.436273
H       -2.188167   -3.247115   -0.924160
C       -2.456528    2.986165    0.709106
H       -2.452505    3.650371   -0.162088
H       -3.471932    2.897621    1.108378
H       -1.794318    3.384101    1.477877
C       -1.774261   -1.536874    1.581405
H       -1.118802   -2.202775    2.150812
H       -1.861549   -0.585442    2.112218
H       -2.765757   -1.991762    1.496270
P       -1.065326   -1.231731   -0.092196
Ni       0.942825   -0.310283   -0.125638
C        2.075746    2.212270    0.410280
C        2.501006    1.014757   -0.431897
H        2.608937    2.249326    1.364632
H        2.303125    3.140016   -0.131358
H        0.998313    2.212542    0.618405
H        3.574911    0.995282   -0.601505
C        1.783738    0.904478   -1.780401
H        0.695089    0.599002   -1.740964
H        1.702314    1.902640   -2.227521
H        2.288138    0.233228   -2.478566
C        2.854299   -0.566347    0.811724
C        1.714630   -1.291863    1.317759
H        3.339247    0.129063    1.490830
H        3.549654   -1.118416    0.183013
H        1.297751   -0.994235    2.279219
H        1.648344   -2.358010    1.104696

27
Ni-K-t_060, G=-956.922721 a.u., freq(imag)=i296.76
C       -2.064433   -1.799048   -0.166365
H       -2.631245   -2.717660   -0.297521
C       -2.684587   -0.633863   -0.353173
H       -3.721332   -0.482318   -0.634837
O       -1.944733    0.565716   -0.242295
C       -2.699120    1.593138    0.423884
H       -2.817138    1.353480    1.486195
H       -2.167303    2.533682    0.301072
H       -3.685227    1.673582   -0.046675
S       -0.371492   -1.919903    0.252516
Ni       0.080981    0.337253   -0.004150
C        2.417966   -0.879002   -1.304876
C        2.397192   -0.015005   -0.041195
H        2.301325   -0.262017   -2.204297
H        3.403567   -1.365971   -1.374529
H        1.648391   -1.650241   -1.318427
H        3.298950    0.592752   -0.109476
C        2.516424   -0.720510    1.311878
H        1.753312   -1.477014    1.492487
H        3.501670   -1.209926    1.361797
H        2.475066    0.002417    2.135564
C        1.711906    1.909938   -0.142185
C        0.329361    2.250503   -0.098892
H        2.225899    2.062176   -1.088287
H        2.307669    2.179576    0.726654
H       -0.152840    2.594449   -1.014222
H       -0.054728    2.685763    0.824358

31
Ni-K-t_061, G=-996.589426 a.u., freq(imag)=i262.88
C        2.323441   -1.143986    0.710336
H        3.039213   -1.842658    1.128293
C        2.611249    0.152140    0.603316
H        3.558437    0.579289    0.919109
O        1.715942    1.052707    0.070042
C        2.246093    2.399965   -0.080646
H        3.266035    2.342114   -0.466283
H        1.617419    2.913708   -0.801628
H        2.224246    2.911644    0.885118
S        0.724994   -1.743374    0.227258
C        1.074217   -2.400872   -1.459317
H        1.785058   -3.225265   -1.375563
H        0.130095   -2.778307   -1.858513
H        1.470719   -1.616114   -2.105096
Ni      -0.291223    0.452539   -0.083751
C       -2.104303   -0.321428    1.813547
C       -2.424480   -0.173200    0.323690
H       -2.157478    0.641302    2.332298
H       -2.872431   -0.971142    2.258084
H       -1.138518   -0.782728    2.034204
H       -3.424425    0.251398    0.285970
C       -2.502272   -1.442548   -0.527555
H       -1.699058   -2.154274   -0.335059
H       -3.444014   -1.956214   -0.289967
H       -2.525113   -1.218307   -1.599275
C       -2.154176    1.630533   -0.590646
C       -0.837411    2.151969   -0.745993
H       -2.769739    2.124520    0.155378
H       -2.696053    1.328014   -1.483463
H       -0.527302    2.946041   -0.067319
H       -0.404425    2.192764   -1.748127

27
Ni-K-t_062, G=-1222.856995 a.u., freq(imag)=i233.12
C       -1.663715    2.252394    0.000012
H       -2.049247    3.272102    0.000019
C       -2.595922    1.171481    0.000010
H       -3.664508    1.371948    0.000025
S       -0.010123    2.065185    0.000004
P       -1.913229   -0.374994   -0.000033
C       -3.223802   -1.655397    0.000052
H       -4.215511   -1.196435   -0.000419
H       -3.119210   -2.292473   -0.885322
H       -3.119745   -2.291781    0.885993
Ni       0.277766   -0.364783   -0.000033
C        2.669137    0.598083    1.319827
C        2.542561   -0.157085    0.000064
H        2.538965   -0.070195    2.177797
H        3.694527    0.993808    1.379038
H        1.992524    1.445553    1.440864
H        3.342808   -0.891154    0.000077
C        2.669293    0.598186   -1.319621
H        1.992667    1.445637   -1.440703
H        3.694676    0.993961   -1.378638
H        2.539287   -0.070037   -2.177658
C        1.635303   -2.126901   -0.000071
C        0.233246   -2.329983   -0.000145
H        2.172607   -2.344933    0.917427
H        2.172689   -2.344828   -0.917546
H       -0.243125   -2.665046    0.920411
H       -0.243048   -2.664916   -0.920788

31
Ni-K-t_063, G=-1324.766105 a.u., freq(imag)=i37.22
C       -1.307041    2.494612    0.000287
H       -1.452946    3.568928    0.000440
C       -2.249620    1.560010    0.000305
H       -3.291235    1.879047    0.000505
P       -1.831653   -0.213530   -0.000007
C       -2.778183   -0.851784   -1.452312
H       -2.736521   -1.945023   -1.476055
H       -3.828435   -0.548313   -1.396173
H       -2.343934   -0.465285   -2.378838
C       -2.778385   -0.852326    1.451922
H       -2.736661   -1.945570    1.475314
H       -2.344322   -0.466102    2.378651
H       -3.828646   -0.548903    1.395700
Cl       0.405528    2.076287   -0.000024
Ni       0.535783   -0.442688   -0.000042
C        2.910933    0.473021    1.307092
C        2.595492   -0.248891   -0.000053
H        2.574490   -0.096744    2.181577
H        4.004505    0.566466    1.396653
H        2.499946    1.482530    1.381984
H        3.170983   -1.170098   -0.000254
C        2.910952    0.473557   -1.306907
H        2.500419    1.483295   -1.381168
H        4.004543    0.566540   -1.396677
H        2.574045   -0.095586   -2.181621
C        1.373012   -2.463653   -0.000155
C       -0.001721   -2.489270    0.000106
H        1.922485   -2.603725    0.924348
H        1.922158   -2.603716   -0.924857
H       -0.542123   -2.663995    0.926216
H       -0.542481   -2.664069   -0.925780

31
Ni-K-t_064, G=-1262.990290 a.u., freq(imag)=i273.58
C       -1.347797    2.397904   -0.101751
H       -1.578524    3.463004   -0.145221
C       -2.350258    1.490210   -0.065777
H       -3.400258    1.776653   -0.079370
P       -1.827591   -0.221104    0.025920
C       -2.794054   -1.108255   -1.278590
H       -2.637568   -2.189231   -1.209773
H       -3.864378   -0.899108   -1.173538
H       -2.464165   -0.767483   -2.264298
C       -2.567399   -0.891244    1.585886
H       -2.381878   -1.966696    1.671486
H       -2.109490   -0.386980    2.441592
H       -3.648598   -0.715263    1.608787
S        0.353410    2.018243   -0.082461
Ni       0.381851   -0.304327   -0.046898
C        2.825923    0.402753    1.428488
C        2.694800   -0.309664    0.080232
H        2.521933   -0.255704    2.251989
H        3.885772    0.655387    1.594877
H        2.243642    1.321925    1.500443
H        3.431578   -1.110967    0.116526
C        3.046491    0.488666   -1.175538
H        2.467451    1.404365   -1.298291
H        4.112785    0.763816   -1.135201
H        2.907296   -0.120279   -2.077642
C        1.611961   -2.123036   -0.102141
C        0.194325   -2.252824   -0.185330
H        2.080612   -2.472407    0.813881
H        2.183526   -2.337249   -1.001389
H       -0.327478   -2.682198    0.669037
H       -0.238724   -2.502814   -1.153056

35
Ni-K-t_065, G=-1302.649617 a.u., freq(imag)=i217.48
C       -1.121674    2.444768   -0.257634
H       -1.223668    3.525561   -0.333507
C       -2.156366    1.638357   -0.000063
H       -3.154516    2.056336    0.125205
P       -1.897899   -0.157759    0.119267
C       -3.110612   -0.856113   -1.081530
H       -3.130689   -1.947208   -1.005446
H       -4.116081   -0.474195   -0.878014
H       -2.825498   -0.580683   -2.100901
C       -2.601366   -0.609260    1.764606
H       -2.577219   -1.696262    1.890086
H       -2.006602   -0.154645    2.561773
H       -3.638143   -0.267984    1.852504
S        0.500442    1.813904   -0.625216
C        1.529643    3.005414    0.323410
H        2.574866    2.779403    0.106303
H        1.305911    4.015641   -0.027553
H        1.343415    2.923897    1.395860
Ni       0.305203   -0.615501   -0.084121
C        2.278923   -0.330630    1.664198
C        2.415753   -0.974352    0.281689
H        1.888677   -1.046108    2.395611
H        3.281348   -0.032809    2.009455
H        1.653242    0.566751    1.701588
H        2.978748   -1.889378    0.444808
C        3.167547   -0.224156   -0.814797
H        2.801301    0.781254   -1.024784
H        4.223853   -0.136054   -0.520397
H        3.148034   -0.779229   -1.758810
C        1.139246   -2.626508   -0.365279
C       -0.252157   -2.446747   -0.542525
H        1.454894   -3.188202    0.507503
H        1.773405   -2.737140   -1.239512
H       -0.923770   -2.891233    0.189623
H       -0.649392   -2.374406   -1.553990

23
Ni-K-t_066, G=-1302.055349 a.u., freq(imag)=i258.12
C        2.755700    0.634828   -0.026531
H        3.661372    1.235572   -0.113077
C        2.910125   -0.650453   -0.368578
H        3.845308   -1.069556   -0.717261
S        1.385273    1.550708    0.570388
Cl       1.630361   -1.854934   -0.303370
Ni      -0.502024    0.508923    0.138162
C       -1.607745   -0.748100    1.719299
C       -2.258120   -0.633871    0.325880
H       -1.980368    0.009770    2.413171
H       -1.833949   -1.742762    2.128374
H       -0.495500   -0.710863    1.737868
H       -3.317984   -0.439623    0.487841
C       -2.084439   -1.872940   -0.550207
H       -1.039163   -2.060328   -0.809515
H       -2.459385   -2.759202   -0.019942
H       -2.651311   -1.786543   -1.483302
C       -2.324738    0.983038   -0.868300
C       -1.086402    1.602399   -1.287498
H       -2.990056    1.600715   -0.267693
H       -2.854281    0.381737   -1.603652
H       -0.907404    2.644318   -1.032823
H       -0.627416    1.280070   -2.221858

27
Ni-K-t_067, G=-1279.927415 a.u., freq(imag)=i291.09
C        2.569310   -0.815132    0.625305
C        2.752658    0.518898    0.578350
S        0.992488   -1.494281    0.177192
S        1.567634    1.707510    0.110175
C        1.271277   -1.889021   -1.602607
H        2.035525   -2.666068   -1.679096
H        0.332359   -2.259994   -2.020794
H        1.589136   -0.988308   -2.130476
H        3.335416   -1.516787    0.938845
H        3.727489    0.922269    0.855246
Ni      -0.316437    0.493556   -0.068369
C       -1.971133   -0.600367    1.862560
C       -2.307681   -0.493573    0.370955
H       -2.040346    0.375739    2.356082
H       -2.704356   -1.263435    2.349034
H       -0.979079   -1.010366    2.065181
H       -3.355583   -0.199895    0.340005
C       -2.247276   -1.794093   -0.434920
H       -1.339429   -2.374409   -0.260499
H       -3.094407   -2.437430   -0.152343
H       -2.335877   -1.605698   -1.511780
C       -2.287734    1.332580   -0.616537
C       -1.097697    2.084060   -0.849117
H       -2.961121    1.739777    0.132645
H       -2.798873    0.896235   -1.472669
H       -0.918142    2.967768   -0.241108
H       -0.684764    2.129267   -1.855755

27
Ni-K-t_068, G=-1341.708906 a.u., freq(imag)=i222.96
C        2.387632   -0.282413    0.716988
H        2.818673   -0.845512    1.539870
C        2.725815    0.995678    0.532795
H        3.421764    1.508682    1.187109
S        1.294369   -1.181810   -0.370116
C        1.362772   -2.842023    0.409580
H        0.686099   -3.484261   -0.156925
H        2.381039   -3.225566    0.316986
H        1.053788   -2.804673    1.455541
Cl       2.105279    1.980985   -0.751914
Ni      -0.736523   -0.351937    0.051954
C       -2.099801    2.102104   -0.314993
C       -2.341708    0.880492    0.567617
H       -2.776086    2.122590   -1.174234
H       -2.280728    3.012814    0.270072
H       -1.070511    2.158546   -0.689069
H       -3.375238    0.833614    0.904537
C       -1.447837    0.815546    1.817731
H       -0.349063    0.657793    1.638837
H       -1.448157    1.806014    2.288837
H       -1.785469    0.074025    2.545319
C       -2.784603   -0.669824   -0.561796
C       -1.700601   -1.335163   -1.254927
H       -3.420434   -0.030955   -1.169537
H       -3.341471   -1.275250    0.150934
H       -1.446718   -1.007843   -2.262909
H       -1.554494   -2.399974   -1.073677

29
Ni-K-t_069, G=-1157.067577 a.u., freq(imag)=i183.46
C       -1.888757    0.871714    0.179128
C       -1.996759   -0.514255    0.217840
C       -3.188686   -1.150594   -0.112626
C       -4.280333   -0.364201   -0.487517
C       -4.170126    1.028082   -0.528500
C       -2.968035    1.656961   -0.196898
H       -3.262116   -2.232230   -0.074215
H       -5.216935   -0.846592   -0.746511
H       -5.022736    1.632274   -0.820585
H       -2.856929    2.735932   -0.220080
F       -0.704377    1.453637    0.499876
Cl      -0.605065   -1.490477    0.749209
Ni       1.308385   -0.423759    0.144380
C        2.658083    0.843005    1.469501
C        3.011678    0.821004   -0.036452
H        3.210172    0.095401    2.044457
H        2.918426    1.837929    1.850543
H        1.575865    0.767154    1.730863
H        4.099353    0.854152   -0.081334
C        2.420004    1.985301   -0.835555
H        1.325848    2.017470   -0.801937
H        2.782170    2.930607   -0.412985
H        2.729652    1.951726   -1.884132
C        3.092149   -0.744336   -1.065994
C        1.856435   -1.486449   -1.301420
H        3.869731   -1.303817   -0.547660
H        3.474071   -0.209159   -1.933811
H        1.816027   -2.531851   -0.994917
H        1.274193   -1.255780   -2.194801

31
Ni-K-t_070, G=-1133.731384 a.u., freq(imag)=i260.44
C       -4.198651   -1.262844   -0.000295
C       -4.844820   -0.000880    0.000055
C       -4.256188    1.243968    0.000376
C       -2.855775   -1.574879   -0.000404
C       -2.874478    1.547069    0.000433
C       -1.693537   -0.738169   -0.000197
C       -1.808550    0.686860    0.000194
H       -4.865611   -2.121464   -0.000514
H       -5.931141   -0.025524    0.000069
H       -4.918729    2.104666    0.000617
H       -2.618375   -2.635283   -0.000695
H       -2.604879    2.600176    0.000706
F       -0.598506    1.338900    0.000357
S       -0.162051   -1.484411   -0.000450
Ni       1.369587    0.375535   -0.000016
C        3.156728   -1.273830   -1.312604
C        3.417443   -0.526828    0.000196
H        3.408211   -0.654017   -2.179346
H        3.819321   -2.150407   -1.335198
H        2.135579   -1.640242   -1.438650
H        4.484408   -0.308477    0.000367
C        3.156296   -1.273628    1.313032
H        2.135143   -1.640160    1.438723
H        3.818992   -2.150116    1.336044
H        3.407354   -0.653636    2.179770
C        3.360499    1.430799   -0.000031
C        2.096865    2.113309   -0.000225
H        3.949902    1.521527   -0.909884
H        3.949728    1.521763    0.909910
H        1.763087    2.595363   -0.921180
H        1.762964    2.595664    0.920527

29
Ni-K-t_071, G=-1095.306156 a.u., freq(imag)=i252.66
C       -1.851261    0.855150    0.147491
C       -1.872263   -0.540041    0.260915
C       -3.096258   -1.162674   -0.049279
C       -4.214378   -0.426727   -0.439678
C       -4.143438    0.964620   -0.544412
C       -2.943260    1.613361   -0.247905
H       -3.152089   -2.244760    0.024711
H       -5.142289   -0.943602   -0.669005
H       -5.009107    1.542779   -0.853950
H       -2.843155    2.692590   -0.311193
F       -0.694004    1.526649    0.438268
S       -0.495859   -1.508348    0.833227
Ni       1.289728   -0.463362    0.129386
C        2.547605    1.000188    1.486999
C        2.876357    0.893769   -0.014472
H        3.128769    0.295724    2.088355
H        2.785298    2.021056    1.820401
H        1.477246    0.873923    1.741185
H        3.962411    0.894475   -0.103860
C        2.283014    2.018279   -0.862272
H        1.192011    2.058295   -0.797954
H        2.666605    2.986814   -0.511113
H        2.561860    1.917228   -1.916624
C        2.990852   -0.797848   -1.102082
C        1.808277   -1.613961   -1.273038
H        3.825666   -1.259433   -0.577186
H        3.305113   -0.197775   -1.953439
H        1.813984   -2.636219   -0.900812
H        1.183588   -1.457929   -2.151973

33
Ni-K-t_072, G=-1134.965584 a.u., freq(imag)=i219.57
C       -1.875120    0.522101    0.773154
C       -1.839237   -0.446791   -0.235051
C       -2.924382   -0.540568   -1.116801
C       -4.012122    0.322058   -0.977259
C       -4.024566    1.275905    0.043943
C       -2.950010    1.382981    0.930806
H       -2.910883   -1.290372   -1.901895
H       -4.850928    0.243787   -1.661045
H       -4.874208    1.942067    0.155914
H       -2.938193    2.112778    1.733530
F       -0.817812    0.622688    1.619472
S       -0.443238   -1.557017   -0.426701
C       -0.520339   -2.538990    1.125678
H       -1.464428   -3.086835    1.130819
H        0.312482   -3.244527    1.098855
H       -0.442485   -1.886484    1.994960
Ni       1.334401   -0.214585   -0.327378
C        2.318330    2.128569    0.945847
C        2.629541    1.420317   -0.370841
H        3.081389    1.928213    1.703511
H        2.300627    3.212871    0.776437
H        1.343733    1.847210    1.359035
H        3.600433    1.722030   -0.758670
C        1.597104    1.668855   -1.483662
H        0.575664    1.220012   -1.331316
H        1.358317    2.739079   -1.496881
H        1.952468    1.367728   -2.471466
C        3.468216   -0.321013   -0.016731
C        2.613034   -1.419486    0.386240
H        4.065787    0.134108    0.769217
H        4.016920   -0.459758   -0.946360
H        2.455625   -1.584364    1.452283
H        2.623879   -2.324719   -0.220335

35
Ni-K-t_073, G=-1190.534922 a.u., freq(imag)=i222.10
C        4.583615   -0.088789    0.520017
C        3.961559   -1.289603    0.716210
C        2.664454   -1.679317    0.267890
C        4.044011    1.032477   -0.176313
C        1.631168   -0.920835   -0.208545
C        2.755582    1.290692   -0.550018
C        1.529561    0.536868   -0.320811
H        5.610402    0.006286    0.862236
H        4.532783   -2.075948    1.202237
H        2.463679   -2.745407    0.327803
H        4.761568    1.810872   -0.426397
H        2.608757    2.228915   -1.074332
N        0.356629    1.130845   -0.323711
C        0.307896    2.595479   -0.460247
H        0.564265    2.909907   -1.480354
H       -0.707295    2.936917   -0.254570
H        0.986782    3.094129    0.241980
Cl       0.222788   -1.834548   -0.739640
Ni      -1.391624    0.419269    0.043622
C       -3.443545   -1.739880   -0.037225
C       -3.407828   -0.211994   -0.054736
H       -3.735836   -2.126229    0.943678
H       -4.188715   -2.092793   -0.761137
H       -2.485166   -2.192568   -0.304082
H       -4.386664    0.181610    0.214125
C       -3.071428    0.392836   -1.435164
H       -2.014652    0.275027   -1.789704
H       -3.624990   -0.172133   -2.195056
H       -3.348023    1.446831   -1.515009
C       -2.807568    0.452925    1.672481
C       -1.382461    0.584265    1.923215
H       -3.309991   -0.372995    2.170243
H       -3.375482    1.380007    1.723953
H       -0.859098   -0.254283    2.383054
H       -1.000718    1.562984    2.209258

35
Ni-K-t_074, G=-830.185652 a.u., freq(imag)=i216.42
C       -4.649200   -0.391184    0.051778
C       -3.989356   -1.583637    0.169140
C       -2.584524   -1.801898    0.137035
C       -4.062151    0.893629   -0.128923
C       -1.557871   -0.914356    0.013134
C       -2.750244    1.283546   -0.205133
C       -1.512658    0.534046   -0.124146
H       -5.734352   -0.416237    0.093257
H       -4.591709   -2.478784    0.295273
H       -2.256055   -2.834400    0.224102
H       -4.777451    1.708296   -0.216835
H       -2.615633    2.348687   -0.343695
N       -0.330393    1.124030   -0.189128
C       -0.268334    2.584430   -0.347379
H       -0.735728    3.106151    0.497802
H        0.776891    2.891013   -0.392588
H       -0.753887    2.912576   -1.275165
F       -0.331701   -1.494058    0.014867
Ni       1.410861    0.346671   -0.012975
C        2.834786    0.010793   -1.731942
C        3.258282   -0.576764   -0.368884
H        3.268059    0.995909   -1.920733
H        3.171129   -0.677821   -2.516686
H        1.733657    0.070353   -1.925883
H        4.326130   -0.386617   -0.275306
C        2.979358   -2.073509   -0.226061
H        1.919503   -2.321834   -0.335208
H        3.526162   -2.619950   -1.004851
H        3.318754   -2.456249    0.741142
C        3.077194    0.313584    1.345430
C        1.748395    0.675620    1.812050
H        3.765638    1.144477    1.200937
H        3.543914   -0.533602    1.843017
H        1.551070    1.722652    2.037343
H        1.215806   -0.028912    2.450867

43
Ni-K-t_075, G=-864.834376 a.u., freq(imag)=i226.74
C        3.625530   -1.129476   -1.098299
C        2.445658   -1.520249   -0.404602
C        1.509447   -0.771945    0.283599
C        4.322113    0.047277   -0.998598
C        1.476434    0.705344    0.231354
C        3.945755    1.161727   -0.202325
C        2.724218    1.440475    0.349247
H        4.085314   -1.918549   -1.688717
H        2.276857   -2.590516   -0.424187
H        5.277258    0.112492   -1.511835
H        4.714406    1.915818   -0.046342
C        0.325119    2.799533    0.116319
H        1.097903    3.169886   -0.567169
H       -0.644542    3.148688   -0.238975
H        0.499353    3.239813    1.107474
H        2.648722    2.381379    0.886815
C        0.346600   -2.842479    0.907019
H        0.263336   -3.174402   -0.131191
H        1.203780   -3.349552    1.375910
H       -0.557381   -3.149038    1.438296
C        0.242561   -0.912505    2.363382
H        0.248330    0.174881    2.408184
H       -0.728276   -1.267904    2.717606
H        1.024797   -1.304939    3.028956
N        0.317410    1.331130    0.175785
N        0.446638   -1.382385    0.975896
Ni      -1.387946    0.522015   -0.162114
C       -3.021613   -1.870217   -0.576010
C       -2.979912   -0.447905   -1.127882
H       -3.812221   -1.992951    0.170482
H       -3.230940   -2.574583   -1.391355
H       -2.072870   -2.164728   -0.119545
H       -3.939012   -0.186876   -1.571466
C       -1.916263   -0.231211   -2.221397
H       -0.850803   -0.267381   -1.881051
H       -1.965859   -1.077895   -2.917637
H       -2.067536    0.692587   -2.784770
C       -3.471684    0.830133    0.292946
C       -2.449193    1.266898    1.220455
H       -4.200166    0.115510    0.668252
H       -3.921541    1.609767   -0.318866
H       -2.328450    0.714234    2.151675
H       -2.254936    2.334237    1.305616

33
Ni-K-t_076, G=-766.887414 a.u., freq(imag)=i213.87
C        3.827528   -1.420877    0.000631
C        2.545715   -1.872075    0.000933
C        1.470914   -0.912337    0.000435
C        1.788834    0.555894   -0.000110
C        3.183740    0.956093   -0.000520
C        4.145146   -0.001829   -0.000132
H        4.651416   -2.128570    0.000932
H        2.291072   -2.926263    0.001441
H        3.463032    2.001800   -0.001097
H        5.191491    0.287204   -0.000377
O        0.264297   -1.233527    0.000322
N        0.718984    1.306994   -0.000181
C        0.833112    2.762864   -0.001133
H        0.321556    3.153386   -0.885342
H        0.319014    3.154863    0.880892
H        1.860763    3.124147    0.000058
Ni      -1.013949    0.346988    0.000189
C       -2.307588   -1.768186    1.315920
C       -2.677412   -1.087108   -0.000875
H       -2.661050   -1.189082    2.175972
H       -2.829344   -2.736526    1.347437
H       -1.243718   -1.972360    1.437905
H       -3.760983   -1.004057   -0.001266
C       -2.306575   -1.766052   -1.318509
H       -1.242639   -1.970248   -1.439943
H       -2.828480   -2.734246   -1.352057
H       -2.659211   -1.185466   -2.177901
C       -3.149319    1.008449    0.001216
C       -2.094873    1.947466    0.002011
H       -3.716555    0.872419    0.917134
H       -3.716870    0.874449   -0.914807
H       -1.875493    2.483045    0.924772
H       -1.876031    2.485274   -0.919566

35
Ni-K-t_077, G=-805.795041 a.u., freq(imag)=i251.71
C        3.602973   -1.799978    0.000085
C        2.209490   -1.828210    0.000085
C        1.258519   -0.787310    0.000037
C        4.465803   -0.709260    0.000037
C        1.531069    0.665032   -0.000028
C        4.092328    0.639928   -0.000024
C        2.837787    1.234175   -0.000052
H        4.077869   -2.780052    0.000130
H        1.742042   -2.809955    0.000129
H        5.531801   -0.921386    0.000048
H        4.920139    1.348104   -0.000054
O        0.013753   -1.106368    0.000050
N        0.411021    1.394132   -0.000063
H        2.866450    2.317416   -0.000101
C        0.545771    2.843179   -0.000129
H        1.087966    3.202178    0.887785
H        1.087971    3.202096   -0.888074
H       -0.434861    3.312225   -0.000154
Ni      -1.238288    0.372455   -0.000018
C       -2.473356   -1.862068    1.304739
C       -2.865172   -1.163816    0.000048
H       -2.808488   -1.285581    2.176042
H       -2.981893   -2.838351    1.350267
H       -1.401034   -2.035746    1.389231
H       -3.954372   -1.143404    0.000046
C       -2.473354   -1.862180   -1.304582
H       -1.401031   -2.035863   -1.389058
H       -2.981889   -2.838468   -1.350026
H       -2.808486   -1.285769   -2.175935
C       -3.391885    0.876382   -0.000040
C       -2.414472    1.903407   -0.000085
H       -3.963563    0.720884    0.911502
H       -3.963563    0.720804   -0.911568
H       -2.241587    2.459265    0.920764
H       -2.241588    2.459184   -0.920984

39
Ni-K-t_078, G=-845.434754 a.u., freq(imag)=i232.78
C       -3.887252   -1.216373    0.794800
C       -2.565749   -1.584559    0.425503
C       -1.534529   -0.839240   -0.098175
C       -4.551369   -0.048168    0.528955
C       -1.498399    0.616914   -0.312896
C       -4.022298    1.066144   -0.171560
C       -2.730203    1.341244   -0.539408
H       -4.449186   -1.997059    1.301155
H       -2.338748   -2.629336    0.607244
H       -5.591469    0.018907    0.834573
H       -4.744980    1.835979   -0.433569
O       -0.362330   -1.426899   -0.459382
N       -0.323224    1.209951   -0.409787
H       -2.602344    2.283553   -1.059187
C       -0.277979    2.650733   -0.694779
H        0.755848    2.992394   -0.638687
H       -0.644181    2.870921   -1.705982
H       -0.871874    3.229397    0.024128
C       -0.306494   -2.852153   -0.622157
H       -1.145538   -3.201517   -1.231735
H        0.631527   -3.051202   -1.139923
H       -0.305604   -3.363173    0.346437
Ni       1.401311    0.481458   -0.014310
C        2.888290   -0.186736   -1.572881
C        3.307792   -0.382511   -0.100698
H        3.254505    0.754052   -1.990878
H        3.307168   -1.013284   -2.160644
H        1.794569   -0.265177   -1.790008
H        4.344627   -0.057865   -0.033626
C        3.172257   -1.813829    0.415335
H        2.130135   -2.138097    0.484779
H        3.693688   -2.504241   -0.259933
H        3.622496   -1.926673    1.406223
C        2.982990    0.860147    1.400297
C        1.615353    1.207492    1.721321
H        3.624550    1.684918    1.096159
H        3.481680    0.162240    2.068283
H        1.336368    2.259390    1.716370
H        1.086813    0.605954    2.461138

43
Ni-K-t_079, G=-1151.461977 a.u., freq(imag)=i273.73
C        3.819115   -0.911642   -1.236517
C        2.527070   -1.347372   -0.791346
C        1.567250   -0.674124   -0.089369
C        4.522758    0.174070   -0.802219
C        1.605621    0.725062    0.348483
C        4.108576    1.125858    0.184763
C        2.868681    1.357106    0.703711
H        4.315600   -1.574908   -1.940617
H        2.290790   -2.368049   -1.080269
H        5.529037    0.304217   -1.191675
H        4.896311    1.782272    0.548651
C        0.406928    2.665101    1.119597
H        0.951616    3.396119    0.508777
H       -0.629845    2.986608    1.204737
H        0.838669    2.666760    2.128523
H        2.802653    2.158980    1.431955
C       -0.058897   -3.110470   -0.418361
H       -0.114369   -3.010590   -1.506394
H        0.821443   -3.704041   -0.149853
H       -0.946313   -3.656310   -0.084167
C        0.243085   -1.877752    2.169465
H        0.387947   -0.962635    2.750460
H       -0.639303   -2.394718    2.561082
H        1.117537   -2.524817    2.290487
N        0.446748    1.324101    0.526393
P       -0.051906   -1.449261    0.387681
Ni      -1.230157    0.552428   -0.131031
C       -3.408334    0.228304    1.262913
C       -3.375074   -0.051918   -0.243926
H       -3.562006    1.291360    1.475676
H       -4.261019   -0.315677    1.695931
H       -2.517023   -0.110302    1.806301
H       -4.314093    0.337119   -0.628376
C       -3.342851   -1.523725   -0.661816
H       -2.704236   -2.127166   -0.014887
H       -4.358990   -1.937798   -0.604779
H       -3.001560   -1.654209   -1.694269
C       -2.740133    1.386471   -1.552918
C       -1.448274    1.981447   -1.409927
H       -3.569781    2.028577   -1.273849
H       -2.939770    0.773066   -2.428848
H       -1.393405    2.980161   -0.982866
H       -0.677265    1.759701   -2.148019

33
Ni-K-t_080, G=-1089.846498 a.u., freq(imag)=i225.00
C        1.695732   -0.933430   -0.035284
C        1.780524    0.530210   -0.196721
C        3.083644    1.138585   -0.282593
C        4.194886    0.377206   -0.059619
C        4.099405   -1.026315    0.228524
C        2.885061   -1.659955    0.263910
H        3.175742    2.204529   -0.452290
H        5.175744    0.842602   -0.074077
H        5.010427   -1.589552    0.405397
H        2.809621   -2.726057    0.450214
N        0.636074    1.193106   -0.189812
C        0.601450    2.621167   -0.503760
H        1.277802    2.883579   -1.323715
H       -0.418216    2.893324   -0.787005
H        0.866902    3.210052    0.383521
S        0.217763   -1.691611   -0.311932
Ni      -1.024129    0.315559    0.051098
C       -3.091999   -1.765247   -0.524517
C       -3.120586   -0.270298   -0.210274
H       -2.981846   -2.375773    0.376816
H       -4.051082   -2.040786   -0.982547
H       -2.301534   -2.039183   -1.226000
H       -4.105164   -0.028986    0.181099
C       -2.892165    0.661553   -1.408060
H       -1.889553    0.593573   -1.876068
H       -3.571044    0.338971   -2.209474
H       -3.118722    1.706870   -1.179098
C       -2.563139    0.244160    1.631165
C       -1.229383    0.724692    1.911144
H       -2.841470   -0.717325    2.056545
H       -3.333578    1.003915    1.729313
H       -0.528116    0.076326    2.433507
H       -1.097595    1.788328    2.099235

35
Ni-K-t_081, G=-1128.748575 a.u., freq(imag)=i285.93
C        4.721015   -0.390129    0.121846
C        4.011902   -1.575967    0.052635
C        2.623240   -1.777839    0.024629
C        4.164854    0.899247    0.163564
C        1.543085   -0.889824    0.021791
C        2.847508    1.307055    0.077627
C        1.620288    0.577040   -0.079499
H        5.805159   -0.457349    0.165228
H        4.603296   -2.489781    0.034449
H        2.320167   -2.821854   -0.001739
H        4.881106    1.711064    0.282393
H        2.719031    2.379986    0.165807
N        0.468820    1.212983   -0.304788
C        0.526776    2.621130   -0.688629
H        1.369560    2.818004   -1.362720
H       -0.387528    2.881210   -1.221456
H        0.615584    3.295480    0.176941
S       -0.040382   -1.572461    0.060094
Ni      -1.243257    0.376858    0.046335
C       -3.176098   -1.916649    0.794380
C       -3.263958   -0.714344   -0.146102
H       -3.320943   -1.613073    1.838109
H       -3.985748   -2.621152    0.548493
H       -2.234857   -2.463443    0.737571
H       -4.311224   -0.417717   -0.113863
C       -2.986231   -0.980936   -1.631786
H       -2.018237   -1.449838   -1.817518
H       -3.768931   -1.651236   -2.022325
H       -3.034458   -0.056396   -2.220065
C       -3.225474    1.167324    0.716827
C       -2.056115    1.981291    0.770089
H       -3.626414    0.760832    1.643174
H       -3.992247    1.508567    0.027059
H       -1.544368    2.116482    1.723409
H       -2.018126    2.842286    0.107440

39
Ni-K-t_082, G=-1168.404662 a.u., freq(imag)=i252.41
C       -4.397747   -0.450687   -0.982236
C       -3.618595   -1.570709   -0.963555
C       -2.340309   -1.723524   -0.338816
C       -4.095712    0.813520   -0.383540
C       -1.482268   -0.778640    0.152330
C       -2.921614    1.294725    0.120107
C       -1.600326    0.680347    0.159875
H       -5.376618   -0.531528   -1.447335
H       -4.027227   -2.473028   -1.410662
H       -1.995808   -2.751909   -0.259037
H       -4.929766    1.511164   -0.349846
H       -2.971443    2.308151    0.500265
N       -0.495258    1.385721    0.311873
C       -0.636388    2.836593    0.490133
H       -1.271756    3.068592    1.353502
H        0.333782    3.283796    0.679668
H       -1.070217    3.315697   -0.396933
S        0.078372   -1.388969    0.808947
C       -0.084949   -0.988590    2.596355
H        0.863774   -1.266683    3.061572
H       -0.267375    0.077279    2.738036
H       -0.890830   -1.587413    3.024769
Ni       1.272085    0.477641   -0.027429
C        2.192182   -1.557658   -1.798818
C        2.993175   -0.814549   -0.726740
H        2.015195   -0.923073   -2.674288
H        2.788984   -2.416060   -2.141734
H        1.231292   -1.953330   -1.464234
H        3.953050   -0.614749   -1.195746
C        3.348421   -1.558946    0.563202
H        2.506810   -2.066058    1.038344
H        4.092982   -2.332593    0.326393
H        3.808640   -0.891835    1.300668
C        3.217690    1.286589   -0.834176
C        2.164859    2.139167   -0.432802
H        3.419846    1.209192   -1.898377
H        4.097119    1.222843   -0.199618
H        1.593513    2.663946   -1.196197
H        2.260020    2.651275    0.524624

33
Ni-K-t_083, G=-1152.069594 a.u., freq(imag)=i266.10
C        1.983960   -0.807341   -0.087280
C        1.685762    0.579273   -0.207302
C        2.827629    1.426416   -0.141194
C        4.120982    0.937282    0.013600
C        4.361668   -0.431516    0.122736
C        3.271957   -1.302197    0.071846
H        2.689794    2.497823   -0.215449
H        4.948308    1.641839    0.053146
H        5.367809   -0.820424    0.245015
H        3.415306   -2.375123    0.152415
N        0.407323    1.057431   -0.405723
C        0.285530    2.508533   -0.517360
H        0.861814    2.897345   -1.371088
H       -0.761752    2.771737   -0.687898
H        0.623856    3.047317    0.384062
Cl       0.682850   -2.011009   -0.154709
Ni      -1.166851    0.222047    0.089397
C       -2.514065   -1.202192   -1.431359
C       -3.140473   -0.456171   -0.237838
H       -2.170938   -2.201916   -1.154106
H       -3.282154   -1.306391   -2.212627
H       -1.672309   -0.675854   -1.909374
H       -3.903709   -1.122891    0.165485
C       -3.795351    0.870559   -0.630519
H       -3.083661    1.568560   -1.087119
H       -4.590960    0.690842   -1.367610
H       -4.248055    1.370899    0.232373
C       -2.484349   -0.393330    1.631673
C       -1.306080    0.389310    1.960362
H       -2.428110   -1.462959    1.830464
H       -3.441021    0.033842    1.927371
H       -0.449366   -0.115844    2.403072
H       -1.445773    1.417253    2.294706

41
Ni-K-t_084, G=-826.343619 a.u., freq(imag)=i262.96
C       -3.152546   -0.835762   -0.285228
C       -1.844668   -0.446251   -0.022052
C       -1.458909    0.920868    0.038249
C       -2.503368    1.870842   -0.143178
C       -3.808911    1.470383   -0.417320
C       -4.150859    0.121644   -0.503313
H       -3.422067   -1.885876   -0.325279
H       -2.281426    2.929777   -0.095563
H       -4.569809    2.232481   -0.573142
H       -5.166841   -0.189176   -0.726444
C        0.100710    2.618070    0.525521
H        1.139286    2.797530    0.795811
H       -0.114611    3.259979   -0.348191
H       -0.520960    2.998769    1.353882
C       -0.715987   -1.544924    1.806353
H        0.126118   -2.188115    2.080860
H       -0.581850   -0.559925    2.253271
H       -1.650272   -1.992248    2.171968
N       -0.146028    1.207680    0.279722
N       -0.768275   -1.393278    0.319434
C       -1.006072   -2.725769   -0.277313
H       -0.188168   -3.399462   -0.026049
H       -1.929584   -3.170116    0.111804
H       -1.086035   -2.632048   -1.361992
Ni       1.015763   -0.390293   -0.085640
C        2.904303    1.161968    1.332771
C        2.879146    0.795859   -0.158920
H        3.439220    0.379159    1.885946
H        3.470471    2.096316    1.478335
H        1.926768    1.278670    1.798581
H        3.921047    0.552495   -0.366510
C        2.540446    1.818468   -1.249746
H        1.485309    2.060165   -1.341582
H        3.100779    2.750836   -1.073408
H        2.873467    1.428396   -2.220159
C        2.990805   -1.286043   -0.721579
C        1.851366   -2.095880   -0.632219
H        3.767191   -1.414178    0.026843
H        3.349054   -0.981152   -1.700866
H        1.784822   -2.797594    0.197262
H        1.334098   -2.388112   -1.543686

35
Ni-K-t_085, G=-805.795041 a.u., freq(imag)=i251.71
C        3.602973   -1.799978    0.000086
C        2.209490   -1.828210    0.000085
C        1.258519   -0.787310    0.000037
C        4.465803   -0.709260    0.000038
C        1.531069    0.665032   -0.000028
C        4.092328    0.639928   -0.000024
C        2.837787    1.234175   -0.000052
H        4.077869   -2.780052    0.000131
H        1.742042   -2.809955    0.000129
H        5.531801   -0.921386    0.000049
H        4.920139    1.348104   -0.000054
O        0.013753   -1.106368    0.000050
N        0.411021    1.394132   -0.000063
C        0.545771    2.843179   -0.000130
H        1.087971    3.202096   -0.888074
H       -0.434861    3.312225   -0.000154
H        1.087966    3.202178    0.887785
H        2.866450    2.317416   -0.000101
Ni      -1.238288    0.372455   -0.000018
C       -2.473356   -1.862068    1.304739
C       -2.865172   -1.163816    0.000048
H       -2.808489   -1.285581    2.176042
H       -2.981893   -2.838351    1.350267
H       -1.401034   -2.035746    1.389231
H       -3.954372   -1.143404    0.000046
C       -2.473354   -1.862180   -1.304582
H       -1.401031   -2.035863   -1.389057
H       -2.981889   -2.838468   -1.350026
H       -2.808486   -1.285769   -2.175935
C       -3.391885    0.876382   -0.000040
C       -2.414472    1.903407   -0.000086
H       -3.963563    0.720884    0.911502
H       -3.963563    0.720804   -0.911569
H       -2.241587    2.459265    0.920764
H       -2.241588    2.459184   -0.920984

37
Ni-K-t_086, G=-806.953546 a.u., freq(imag)=i264.96
C       -2.934505   -1.408958   -0.377112
C       -1.742139   -0.808110    0.008054
C       -1.645059    0.601322    0.220404
C       -2.830414    1.341884    0.013405
C       -4.028798    0.735117   -0.370925
C       -4.090098   -0.638547   -0.571940
H       -2.980797   -2.481926   -0.529023
H       -2.814559    2.415267    0.162012
H       -4.913951    1.350127   -0.514138
H       -5.015467   -1.120603   -0.873591
C       -0.509662    2.542664    1.068390
H        0.456669    2.839048    1.486450
H       -0.743511    3.236315    0.241002
H       -1.271060    2.700376    1.848014
C       -0.693467   -2.928142    0.394400
H        0.283521   -3.280597    0.732290
H       -1.452295   -3.175818    1.147421
H       -0.946652   -3.430883   -0.548622
N       -0.453403    1.143291    0.670601
O       -0.577134   -1.523504    0.229773
Ni       1.176549    0.514155    0.058167
C        2.618300   -1.823049   -0.840772
C        2.970469   -0.614455    0.025088
H        3.019243   -1.716303   -1.854994
H        3.053232   -2.737276   -0.411139
H        1.538072   -1.971078   -0.921272
H        4.045993   -0.440700   -0.025661
C        2.636686   -0.785732    1.520919
H        1.566300   -0.932617    1.731443
H        3.142765   -1.691922    1.889688
H        2.993426    0.059752    2.117671
C        2.876970    1.057187   -1.096661
C        1.608233    1.704143   -1.345438
H        3.318417    0.494186   -1.917114
H        3.614605    1.638859   -0.545591
H        1.062745    1.452780   -2.255196
H        1.471732    2.729727   -1.007591

41
Ni-K-t_087, G=-1112.984789 a.u., freq(imag)=i231.14
C        3.349135    0.513454   -0.107973
C        1.981385    0.234027   -0.032616
C        1.462850   -1.099636   -0.024733
C        2.456601   -2.129959   -0.091160
C        3.810167   -1.831494   -0.171036
C        4.285761   -0.513140   -0.181633
H        3.686690    1.548853   -0.106217
H        2.162998   -3.171396   -0.093873
H        4.519137   -2.655395   -0.228670
H        5.348219   -0.299252   -0.244479
C       -0.211278   -2.732784    0.178389
H       -1.274731   -2.887563    0.321998
H        0.077296   -3.315053   -0.714154
H        0.298182   -3.196399    1.040146
C        0.880212    2.269695    1.765988
H        0.134968    3.061069    1.899799
H        0.734006    1.515064    2.543919
H        1.881727    2.699776    1.875323
N        0.113505   -1.317108    0.051779
C        1.118696    2.829703   -1.055786
H        0.416244    3.662286   -0.951290
H        2.130491    3.201778   -0.864536
H        1.072964    2.455473   -2.082678
P        0.691704    1.461343    0.110473
Ni      -1.168465    0.281363   -0.078918
C       -2.826735   -1.426275    1.462105
C       -3.003439   -0.900425    0.028138
H       -3.277887   -0.708877    2.159723
H       -3.372400   -2.376347    1.588044
H       -1.796579   -1.580177    1.781316
H       -4.053231   -0.609228    0.003952
C       -2.855219   -1.797754   -1.208836
H       -1.830266   -2.002896   -1.513149
H       -3.367096   -2.760898   -1.048957
H       -3.353377   -1.313174   -2.058638
C       -3.106795    1.259318   -0.342915
C       -1.974213    2.089690   -0.441329
H       -3.729023    1.350385    0.542259
H       -3.643051    1.010784   -1.253580
H       -1.776817    2.797060    0.361833
H       -1.644301    2.409080   -1.427568

35
Ni-K-t_088, G=-1128.748575 a.u., freq(imag)=i285.93
C        4.164853    0.899253    0.163553
C        4.721016   -0.390122    0.121851
C        4.011906   -1.575962    0.052648
C        2.847506    1.307058    0.077611
C        2.623244   -1.777837    0.024637
C        1.620287    0.577039   -0.079505
C        1.543087   -0.889825    0.021790
H        4.881103    1.711073    0.282373
H        5.805160   -0.457339    0.165237
H        4.603301   -2.489775    0.034472
H        2.719027    2.379990    0.165778
H        2.320174   -2.821854   -0.001727
S       -0.040379   -1.572467    0.060089
N        0.468817    1.212978   -0.304792
C        0.526763    2.621124   -0.688640
H        1.369542    2.817998   -1.362739
H       -0.387547    2.881195   -1.221462
H        0.615573    3.295477    0.176925
Ni      -1.243255    0.376851    0.046341
C       -3.176105   -1.916661    0.794344
C       -3.263965   -0.714330   -0.146106
H       -3.320906   -1.613107    1.838086
H       -3.985781   -2.621138    0.548467
H       -2.234879   -2.463476    0.737490
H       -4.311230   -0.417701   -0.113858
C       -2.986240   -0.980888   -1.631797
H       -2.018249   -1.449794   -1.817538
H       -3.768945   -1.651172   -2.022353
H       -3.034458   -0.056333   -2.220055
C       -3.225467    1.167316    0.716856
C       -2.056100    1.981273    0.770129
H       -3.626408    0.760814    1.643199
H       -3.992239    1.508581    0.027098
H       -1.544348    2.116440    1.723450
H       -2.018108    2.842283    0.107499

37
Ni-K-t_089, G=-1129.937960 a.u., freq(imag)=i279.61
C       -1.797443   -0.733509   -0.272779
C       -1.755516    0.613995    0.196416
C       -3.003916    1.296709    0.219366
C       -4.181784    0.674122   -0.181702
C       -4.192660   -0.648210   -0.635023
C       -2.982665   -1.342512   -0.681135
H       -3.043609    2.328061    0.550104
H       -5.110472    1.239994   -0.148493
H       -5.114803   -1.122387   -0.956767
H       -2.951296   -2.367961   -1.041507
N       -0.570425    1.150428    0.625648
C       -0.633059    2.493089    1.179064
H       -1.343611    2.542016    2.018895
H        0.349665    2.771713    1.568065
H       -0.938668    3.264549    0.449623
S       -0.263713   -1.650103   -0.308871
C       -0.391079   -2.579813    1.274497
H       -1.247508   -3.256825    1.236770
H        0.526347   -3.163584    1.395368
H       -0.502808   -1.883263    2.108760
Ni       1.066318    0.486916   -0.038020
C        3.110778   -1.632784   -0.823947
C        3.123918   -0.329775   -0.022250
H        3.133725   -1.440377   -1.902886
H        4.007789   -2.222027   -0.581320
H        2.239578   -2.258239   -0.624384
H        4.136485    0.061947   -0.113878
C        2.901785   -0.485268    1.491049
H        1.917787   -0.886095    1.762219
H        3.650119   -1.189331    1.888677
H        3.036747    0.465646    2.017764
C        2.772253    1.371925   -1.083289
C        1.480003    1.996876   -1.132305
H        3.156119    0.905423   -1.989179
H        3.530889    1.928984   -0.538604
H        0.869915    1.885682   -2.028950
H        1.349404    2.942004   -0.611080

37
Ni-K-t_090, G=-1191.741112 a.u., freq(imag)=i220.40
C        1.770397   -0.743350    0.568751
C        1.632272    0.507169   -0.066935
C        2.646163    0.893446   -0.955808
C        3.747087    0.072779   -1.201665
C        3.865454   -1.155904   -0.556531
C        2.872091   -1.563438    0.332021
H        2.593401    1.847171   -1.464519
H        4.512502    0.405995   -1.895150
H        4.721306   -1.797708   -0.738869
H        2.941162   -2.516626    0.844855
N        0.476370    1.374993    0.214757
C        0.364317    2.521887   -0.737238
H       -0.555434    3.062214   -0.511150
H        1.206249    3.215263   -0.627027
H        0.324946    2.158955   -1.765984
C        0.604207    1.954355    1.595358
H       -0.245572    2.611214    1.783486
H        0.615553    1.161408    2.339476
H        1.532535    2.532890    1.660667
Cl       0.547104   -1.350477    1.681814
Ni      -1.199082    0.317616   -0.155102
C       -2.552501   -2.310359   -0.239599
C       -2.600264   -1.003040   -1.025607
H       -3.384857   -2.390771    0.465654
H       -2.636893   -3.152356   -0.938599
H       -1.620122   -2.436751    0.317122
H       -3.532910   -0.927728   -1.581717
C       -1.461833   -0.841758   -2.049248
H       -0.434644   -0.680542   -1.628048
H       -1.332363   -1.800413   -2.566542
H       -1.660707   -0.066278   -2.792723
C       -3.348805    0.428092    0.107018
C       -2.457014    1.150322    0.988034
H       -4.010830   -0.299466    0.569418
H       -3.840375    1.023240   -0.660028
H       -2.339713    0.796109    2.012226
H       -2.403694    2.232874    0.874875

37
Ni-K-t_091, G=-831.387978 a.u., freq(imag)=i218.15
C        1.669464   -0.627907   -0.838375
C        1.596028    0.469290    0.032529
C        2.642522    0.630090    0.950026
C        3.706734   -0.274621    0.981260
C        3.751023   -1.349999    0.094503
C        2.718042   -1.531874   -0.827042
H        2.644123    1.461344    1.643980
H        4.506008   -0.126475    1.700057
H        4.581766   -2.047702    0.116511
H        2.712609   -2.356083   -1.532545
N        0.451102    1.383450   -0.071274
C        0.511523    2.119664   -1.379371
H       -0.338093    2.800424   -1.442307
H        1.443321    2.694063   -1.431394
H        0.469905    1.411346   -2.204012
C        0.412446    2.392944    1.025928
H       -0.493607    2.988600    0.909778
H        0.391609    1.895342    1.997405
H        1.279305    3.062603    0.977167
F        0.649419   -0.826017   -1.719984
Ni      -1.169267    0.240611    0.170081
C       -1.350016   -1.329839    1.789178
C       -2.404434   -1.364005    0.669897
H       -1.691619   -0.792786    2.677041
H       -1.114200   -2.364280    2.068654
H       -0.341805   -0.934550    1.504915
H       -3.363829   -1.566408    1.141890
C       -2.124475   -2.373888   -0.440426
H       -1.180742   -2.185175   -0.961533
H       -2.066221   -3.380632   -0.006732
H       -2.925830   -2.384830   -1.185081
C       -3.314748    0.235607   -0.080407
C       -2.501861    1.222002   -0.752860
H       -3.843993    0.570157    0.809733
H       -3.908555   -0.420851   -0.711324
H       -2.518470    2.243140   -0.372016
H       -2.378177    1.140857   -1.832722

39
Ni-K-t_092, G=-845.445726 a.u., freq(imag)=i241.20
C       -3.559340   -1.915995    0.024040
C       -2.226218   -1.904336    0.338138
C       -1.257406   -0.840033    0.271121
C       -4.378691   -0.857184   -0.453338
C       -1.575524    0.565905    0.048023
C       -4.020574    0.454353   -0.635059
C       -2.774263    1.089507   -0.368575
H       -4.056608   -2.877138    0.131212
H       -1.776793   -2.844246    0.648304
H       -5.406144   -1.120769   -0.689197
H       -4.796949    1.121859   -0.999462
O       -0.039817   -1.144131    0.441516
N       -0.417511    1.423955    0.317862
C       -0.316379    1.639828    1.805074
H       -0.246255    0.679368    2.316451
H        0.582766    2.222409    2.013277
H       -1.196355    2.186415    2.166418
H       -2.801625    2.161361   -0.528890
C       -0.479773    2.749083   -0.348701
H        0.449877    3.279106   -0.151919
H       -0.595995    2.616718   -1.425999
H       -1.300281    3.362219    0.042570
Ni       1.280254    0.271165   -0.063879
C        2.181774   -2.166748   -1.229173
C        2.861065   -1.288998   -0.178831
H        2.340596   -1.773694   -2.239635
H        2.651119   -3.161152   -1.195560
H        1.113430   -2.303486   -1.064332
H        3.923151   -1.317528   -0.410823
C        2.748461   -1.702661    1.289838
H        1.723316   -1.814449    1.642378
H        3.244423   -2.678000    1.404512
H        3.278165   -1.000155    1.943303
C        3.376557    0.678550   -0.690149
C        2.405498    1.712864   -0.633609
H        3.701805    0.341875   -1.670628
H        4.157732    0.681832    0.064885
H        2.008749    2.102247   -1.571398
H        2.484760    2.443143    0.173187

37
Ni-K-t_093, G=-806.981817 a.u., freq(imag)=i259.58
C        3.685011   -1.731219   -0.068920
C        2.330772   -2.042180   -0.042269
C        1.356870   -1.015048   -0.010815
C        1.817053    0.317441   -0.008386
C        3.177440    0.626063   -0.028156
C        4.122958   -0.399660   -0.061965
H        4.415604   -2.536639   -0.095447
H        1.986379   -3.072423   -0.046449
H        3.511094    1.661189   -0.016600
H        5.182786   -0.164381   -0.082164
O        0.067020   -1.262385    0.016884
N        0.751651    1.340264    0.054226
C        0.827856    2.051492    1.360731
H        1.799843    2.548839    1.474964
H        0.035982    2.800962    1.423082
H        0.706390    1.325361    2.166787
C        0.902834    2.314477   -1.057735
H        1.880645    2.809975   -1.016858
H        0.813477    1.785094   -2.008347
H        0.124214    3.075818   -0.989794
Ni      -1.024029    0.308921   -0.033278
C       -2.416582   -1.772628    1.379650
C       -2.779029   -1.139518    0.035661
H       -2.702930   -1.120072    2.214440
H       -2.991008   -2.706141    1.491919
H       -1.356014   -2.009549    1.455400
H       -3.863386   -1.035629    0.041446
C       -2.439285   -1.935983   -1.223238
H       -1.376446   -2.163535   -1.295374
H       -2.998320   -2.885027   -1.199627
H       -2.757293   -1.400208   -2.126813
C       -3.156218    0.928668   -0.120903
C       -2.123543    1.900944   -0.194376
H       -3.744728    0.887068    0.792228
H       -3.728966    0.731594   -1.023611
H       -1.969699    2.554486    0.664064
H       -1.929356    2.363557   -1.161778

41
Ni-K-t_094, G=-846.638195 a.u., freq(imag)=i225.99
C       -2.834367    1.515996   -0.305631
C       -1.705290    0.871783    0.202820
C       -1.632349   -0.540748    0.187652
C       -2.699779   -1.265330   -0.344003
C       -3.825898   -0.615881   -0.857821
C       -3.892174    0.772069   -0.834365
H       -2.896353    2.597355   -0.298449
H       -2.674377   -2.347492   -0.364578
H       -4.642185   -1.202637   -1.265926
H       -4.762339    1.288878   -1.226731
C       -0.401743   -2.665748    0.507308
H        0.546359   -3.052828    0.886268
H       -1.218372   -3.171568    1.035939
H       -0.473929   -2.878911   -0.558708
C       -0.721201    2.954127    0.898789
H        0.197703    3.257284    1.401982
H       -0.800591    3.473492   -0.062537
H       -1.581161    3.205455    1.528416
N       -0.437658   -1.194143    0.747596
C       -0.406058   -0.988509    2.237047
H       -1.308619   -1.418323    2.686255
H        0.469977   -1.496413    2.649606
H       -0.358965    0.075431    2.459777
O       -0.619518    1.537040    0.716933
Ni       1.225836   -0.445142   -0.072266
C        3.202038   -0.326345    0.991405
C        3.125698    0.381951   -0.371218
H        3.595650   -1.343262    0.924082
H        3.853567    0.261315    1.650070
H        2.248981   -0.350086    1.580054
H        4.048089    0.151982   -0.901034
C        2.916482    1.890607   -0.278203
H        1.983487    2.149422    0.231507
H        3.741444    2.340972    0.288618
H        2.904329    2.359716   -1.266456
C        2.220246   -0.317292   -1.991957
C        0.800526   -0.569847   -1.917786
H        2.853009   -1.179610   -2.193151
H        2.533715    0.575411   -2.527368
H        0.447219   -1.574792   -2.142473
H        0.112905    0.224883   -2.204576

45
Ni-K-t_095, G=-1152.681262 a.u., freq(imag)=i226.93
C        1.978492   -0.872466    0.114727
C        1.897233    0.526968   -0.078880
C        3.042720    1.228345   -0.493948
C        4.244002    0.570271   -0.745743
C        4.313044   -0.812377   -0.581737
C        3.193520   -1.521345   -0.149983
H        3.000725    2.302856   -0.639085
H        5.112643    1.132558   -1.073779
H        5.240819   -1.341720   -0.777889
H        3.272958   -2.593400   -0.007428
N        0.828956   -1.601649    0.587351
P        0.325042    1.443537    0.161461
C        0.718660   -2.966985    0.054583
H        1.455537   -3.664466    0.482435
H       -0.274220   -3.360095    0.292875
H        0.841548   -2.955613   -1.031661
C        0.752122   -1.631639    2.060408
H       -0.208332   -2.060387    2.365380
H        1.558776   -2.237000    2.504039
H        0.824237   -0.621175    2.466121
C        0.409732    2.870462   -1.010788
H       -0.529674    3.428368   -0.951641
H        1.228785    3.555878   -0.774190
H        0.532144    2.507865   -2.035329
C        0.476544    2.278297    1.803765
H        1.428475    2.814497    1.868780
H       -0.342677    2.992531    1.930834
H        0.427487    1.549713    2.616656
Ni      -1.547801    0.303569   -0.197103
C       -3.049252   -2.109507    0.227886
C       -3.020185   -1.015210   -0.831405
H       -3.905620   -1.998628    0.899496
H       -3.139562   -3.090737   -0.256791
H       -2.140029   -2.126029    0.837766
H       -3.970604   -0.943716   -1.354585
C       -1.900119   -1.130363   -1.868483
H       -0.865285   -0.860069   -1.509885
H       -1.763153   -2.185322   -2.135178
H       -2.102256   -0.552508   -2.772644
C       -3.643460    0.746177    0.054863
C       -2.670049    1.522965    0.769475
H       -4.339629    0.150272    0.637335
H       -4.085400    1.202254   -0.827807
H       -2.564715    1.365894    1.842725
H       -2.490895    2.545199    0.440537

39
Ni-K-t_096, G=-1168.392992 a.u., freq(imag)=i262.98
C       -3.950365   -1.769455   -0.212196
C       -2.583799   -1.887014   -0.285472
C       -1.522450   -0.926835   -0.140120
C       -4.735781   -0.618874    0.050193
C       -1.728185    0.487014    0.038660
C       -4.274936    0.658163    0.251371
C       -2.936003    1.128533    0.224134
H       -4.504301   -2.692871   -0.361900
H       -2.216457   -2.891409   -0.478962
H       -5.811307   -0.768789    0.093685
H       -5.022144    1.423106    0.444815
N       -0.509919    1.341782    0.058930
C       -0.372327    1.969299    1.414859
H       -0.303704    1.181604    2.168121
H        0.537674    2.567907    1.437878
H       -1.222813    2.619977    1.650482
H       -2.871096    2.199519    0.388964
C       -0.635663    2.396131   -0.996445
H        0.228635    3.053836   -0.947879
H       -0.670907    1.916236   -1.976510
H       -1.533713    3.008107   -0.862601
S        0.049224   -1.568307   -0.201193
Ni       1.339055    0.311296   -0.134327
C        3.194234   -2.052466   -0.746047
C        3.259958   -0.943746    0.300865
H        3.478439   -1.683910   -1.737638
H        3.927437   -2.824282   -0.469754
H        2.226181   -2.545712   -0.834867
H        4.315878   -0.702224    0.390838
C        2.806415   -1.263333    1.726396
H        1.796038   -1.668964    1.797313
H        3.494626   -2.016865    2.138399
H        2.875612   -0.384411    2.377688
C        3.475323    1.028480   -0.383263
C        2.362151    1.875021   -0.624832
H        4.036062    0.658517   -1.237234
H        4.084814    1.270760    0.482193
H        2.083336    2.068047   -1.661581
H        2.208585    2.710461    0.057639

37
Ni-K-t_097, G=-1129.944021 a.u., freq(imag)=i277.79
C        1.654317   -1.026677    0.118383
C        1.921813    0.347302   -0.023063
C        3.207481    0.786071   -0.355746
C        4.241141   -0.132088   -0.552081
C        3.989707   -1.496208   -0.396958
C        2.712147   -1.935579   -0.063765
H        3.428067    1.840680   -0.472534
H        5.231270    0.223000   -0.822739
H        4.787290   -2.219750   -0.545635
H        2.505972   -2.996268    0.045252
N        0.813933    1.285568    0.274858
C        1.008942    2.581756   -0.418713
H        0.179252    3.246631   -0.189845
H        1.928390    3.076701   -0.085481
H        1.059099    2.416023   -1.496632
C        0.805883    1.543036    1.750448
H       -0.031723    2.200895    1.998309
H        0.687345    0.594751    2.274949
H        1.747308    2.021236    2.053444
S        0.032806   -1.576189    0.509514
Ni      -1.056289    0.368962   -0.042364
C       -3.115464   -1.418084    1.204962
C       -3.074152   -0.848417   -0.214001
H       -3.359312   -0.637107    1.935664
H       -3.921532   -2.167560    1.255785
H       -2.191234   -1.899156    1.524173
H       -4.104254   -0.559349   -0.417072
C       -2.697664   -1.792114   -1.354812
H       -1.719023   -2.254682   -1.230297
H       -3.456134   -2.589369   -1.414763
H       -2.709540   -1.266076   -2.317666
C       -3.079735    1.235333   -0.576280
C       -1.920631    2.046256   -0.531508
H       -3.813430    1.363006    0.215425
H       -3.509363    1.028564   -1.552700
H       -1.815058    2.737956    0.304688
H       -1.492424    2.385459   -1.473551

41
Ni-K-t_098, G=-1169.612347 a.u., freq(imag)=i258.90
C        1.743876   -0.886576    0.064632
C        1.878094    0.506105    0.096403
C        3.152492    1.052873    0.297278
C        4.263015    0.227307    0.464264
C        4.120412   -1.161248    0.437868
C        2.858923   -1.716415    0.244179
H        3.293055    2.128222    0.325329
H        5.240169    0.673663    0.620519
H        4.982570   -1.805843    0.576123
H        2.726864   -2.794112    0.239092
N        0.702871    1.387517   -0.085113
C        0.917912    2.211932   -1.315902
H        0.096138    2.916150   -1.434150
H        1.853706    2.776609   -1.251712
H        0.961445    1.553846   -2.185804
C        0.580774    2.288521    1.107707
H       -0.289386    2.933328    0.984821
H        0.458899    1.679964    2.006054
H        1.468880    2.918932    1.224935
S        0.133025   -1.628227   -0.145295
C        0.128747   -2.016556   -1.945245
H        0.922621   -2.735933   -2.156046
H       -0.839909   -2.468500   -2.170396
H        0.266658   -1.112624   -2.541048
Ni      -1.136481    0.377185   -0.089796
C       -2.328101   -0.580782    2.124797
C       -2.996915   -0.616934    0.747793
H       -2.360508    0.421884    2.564888
H       -2.901350   -1.239971    2.794175
H       -1.295764   -0.941221    2.142716
H       -4.021595   -0.301732    0.923879
C       -3.101149   -1.971581    0.048789
H       -2.183540   -2.560920    0.086310
H       -3.878694   -2.563946    0.551018
H       -3.410684   -1.868979   -0.997075
C       -3.244665    1.089378   -0.432946
C       -2.119069    1.827968   -0.888589
H       -3.832495    1.561824    0.347758
H       -3.832775    0.526071   -1.152938
H       -1.932310    2.795991   -0.427196
H       -1.845082    1.761166   -1.942630

31
Ni-K-t_099, G=-1171.133014 a.u., freq(imag)=i256.59
C       -3.705339    1.737828   -0.000023
C       -4.617768    0.647198   -0.000034
C       -4.325296   -0.694511   -0.000038
C       -2.334553    1.739940   -0.000012
C       -3.048163   -1.315819   -0.000031
C       -1.382523    0.653791   -0.000009
C       -1.806982   -0.737516   -0.000018
H       -4.167386    2.722132   -0.000022
H       -5.670877    0.915061   -0.000042
H       -5.166348   -1.382123   -0.000048
H       -1.839116    2.707335   -0.000004
H       -3.064220   -2.402777   -0.000036
O       -0.153920    0.942308    0.000002
Cl      -0.431779   -1.858357   -0.000012
Ni       1.392947   -0.378209    0.000009
C        2.490620    1.778660    1.311480
C        2.979724    1.156359    0.000031
H        2.913446    1.262016    2.179556
H        2.853902    2.815845    1.344573
H        1.404965    1.813928    1.412646
H        4.061295    1.275794    0.000041
C        2.490643    1.778674   -1.311421
H        1.404990    1.813942   -1.412607
H        2.853924    2.815861   -1.344494
H        2.913487    1.262041   -2.179494
C        3.585820   -0.749841    0.000026
C        2.631795   -1.820127    0.000012
H        4.165073   -0.620173    0.911064
H        4.165089   -0.620164   -0.911002
H        2.496488   -2.391546    0.919699
H        2.496502   -2.391536   -0.919683

31
Ni-K-t_100, G=-810.771246 a.u., freq(imag)=i245.52
C       -3.806131    1.508640   -0.000015
C       -4.605800    0.331293   -0.000040
C       -4.191474   -0.979390   -0.000054
C       -2.440787    1.656849    0.000002
C       -2.860288   -1.473563   -0.000047
C       -1.402484    0.661700   -0.000001
C       -1.706751   -0.752429   -0.000025
H       -4.368462    2.439341   -0.000008
H       -5.679549    0.497534   -0.000050
H       -4.965484   -1.741328   -0.000074
H       -2.044591    2.668967    0.000020
H       -2.733136   -2.553456   -0.000061
O       -0.186811    1.007717    0.000017
F       -0.544565   -1.497991   -0.000023
Ni       1.280413   -0.411534    0.000008
C        2.641472    1.539527    1.308437
C        3.080531    0.867836    0.000042
H        3.009332    0.991384    2.181912
H        3.092750    2.540851    1.338322
H        1.561628    1.674623    1.403192
H        4.169033    0.900489    0.000052
C        2.641493    1.539575   -1.308335
H        1.561651    1.674675   -1.403101
H        3.092773    2.540900   -1.338177
H        3.009365    0.991463   -2.181825
C        3.423938   -1.035160    0.000005
C        2.322397   -1.967971   -0.000018
H        4.023241   -1.014094    0.908174
H        4.023249   -1.014056   -0.908158
H        2.107754   -2.517823    0.918827
H        2.107761   -2.517786   -0.918888

35
Ni-K-t_101, G=-826.035164 a.u., freq(imag)=i249.91
C        3.635576   -1.829172    0.000157
C        4.517868   -0.721363    0.000086
C        4.179358    0.611031   -0.000007
C        2.262207   -1.851647    0.000148
C        2.895354    1.213706   -0.000055
C        1.301857   -0.786661    0.000068
C        1.650216    0.630206   -0.000022
H        4.114377   -2.805499    0.000227
H        5.578727   -0.955219    0.000109
H        5.004264    1.318450   -0.000051
H        1.780706   -2.825961    0.000212
H        2.925004    2.296737   -0.000128
O        0.498121    1.391310   -0.000078
O        0.071376   -1.089837    0.000077
C        0.613593    2.835788   -0.000165
H        1.136936    3.165011    0.901137
H        1.136938    3.164903   -0.901506
H       -0.401177    3.218012   -0.000189
Ni      -1.301164    0.343433   -0.000033
C       -2.542560   -1.791070    1.312820
C       -2.977353   -1.134709    0.000031
H       -2.916866   -1.235081    2.179233
H       -2.997908   -2.791197    1.352107
H       -1.464508   -1.919282    1.410018
H       -4.064936   -1.169083    0.000019
C       -2.542525   -1.791218   -1.312671
H       -1.464471   -1.919448   -1.409823
H       -2.997877   -2.791348   -1.351859
H       -2.916803   -1.235325   -2.179157
C       -3.485538    0.821344   -0.000080
C       -2.474423    1.833009   -0.000133
H       -4.068742    0.712975    0.910940
H       -4.068730    0.712870   -0.911095
H       -2.320053    2.397602    0.921774
H       -2.320042    2.397495   -0.922104

33
Ni-K-t_102, G=-1053.491550 a.u., freq(imag)=i212.19
C        3.743972   -1.800562    0.000003
C        2.409044   -2.087451    0.000026
C        1.451540   -1.014271    0.000010
C        1.970209    0.374337   -0.000032
C        3.383894    0.613689   -0.000055
C        4.242335   -0.446285   -0.000038
H        4.464837   -2.613332    0.000016
H        2.034357   -3.105368    0.000057
H        3.760306    1.631887   -0.000085
H        5.315124   -0.282893   -0.000054
O        0.202071   -1.230279    0.000030
C        1.239081    3.210550   -0.000096
H        1.842637    3.414940   -0.891428
H        0.374017    3.878319   -0.000105
H        1.842655    3.414987    0.891214
P        0.667312    1.468760   -0.000044
Ni      -1.185263    0.297936    0.000007
C       -2.379955   -1.863404    1.314298
C       -2.798006   -1.214586    0.000060
H       -2.756148   -1.301658    2.176120
H       -2.848195   -2.859088    1.354583
H       -1.304125   -2.008538    1.417618
H       -3.882684   -1.154341    0.000070
C       -2.379981   -1.863466   -1.314155
H       -1.304152   -2.008598   -1.417492
H       -2.848214   -2.859155   -1.354381
H       -2.756196   -1.301765   -2.175997
C       -3.311746    0.901837    0.000016
C       -2.305725    1.897170   -0.000019
H       -3.869830    0.742839    0.917396
H       -3.869850    0.742796   -0.917344
H       -2.110696    2.446140    0.920699
H       -2.110717    2.446098   -0.920766

39
Ni-K-t_103, G=-1132.087579 a.u., freq(imag)=i220.02
C       -3.523033   -2.206482   -0.000061
C       -2.156892   -2.135341   -0.000085
C       -1.275789   -0.985924   -0.000035
C       -4.490411   -1.159790    0.000021
C       -1.729649    0.398333    0.000055
C       -4.267332    0.193275    0.000095
C       -3.017236    0.876717    0.000109
H       -3.936506   -3.212334   -0.000111
H       -1.608991   -3.074160   -0.000151
H       -5.528538   -1.482120    0.000023
H       -5.145198    0.834057    0.000151
O       -0.030455   -1.230615   -0.000074
C       -0.544901    2.655635    1.453729
H       -0.504759    2.069029    2.375908
H        0.256268    3.400925    1.485202
H       -1.504623    3.179821    1.400720
H       -3.119425    1.961145    0.000173
C       -0.544950    2.655785   -1.453424
H        0.256215    3.401081   -1.484847
H       -0.504837    2.069275   -2.375666
H       -1.504672    3.179963   -1.400331
P       -0.276654    1.552600    0.000091
Ni       1.440022    0.148055   -0.000016
C        2.466717   -2.144684   -1.309599
C        2.908371   -1.494313   -0.000137
H        2.851616   -1.595964   -2.176923
H        2.900764   -3.155252   -1.355039
H        1.385676   -2.247898   -1.406857
H        3.995239   -1.516261   -0.000155
C        2.466759   -2.144838    1.309263
H        1.385721   -2.248067    1.406544
H        2.900811   -3.155410    1.354572
H        2.851684   -1.596218    2.176639
C        3.578981    0.566336   -0.000026
C        2.675970    1.660086    0.000053
H        4.125894    0.361321   -0.915180
H        4.125923    0.361213    0.915087
H        2.557447    2.233794   -0.918442
H        2.557475    2.233685    0.918621

29
Ni-K-t_104, G=-1070.442703 a.u., freq(imag)=i222.06
C        1.568568    0.747012   -0.000045
C        1.933033   -0.707951   -0.000005
C        3.310065   -1.084111   -0.000012
C        4.265851   -0.107509   -0.000055
C        3.922056    1.302317   -0.000093
C        2.630284    1.727243   -0.000089
H        3.574038   -2.136495    0.000017
H        5.316506   -0.381132   -0.000061
H        4.731005    2.026813   -0.000127
H        2.356300    2.776619   -0.000118
O        0.357481    1.062158   -0.000038
S        0.659609   -1.787213    0.000046
Ni      -1.098415   -0.387389    0.000027
C       -2.229954    1.773893   -1.316386
C       -2.672422    1.140415    0.000001
H       -2.637868    1.233129   -2.176736
H       -2.647639    2.791590   -1.350395
H       -1.149512    1.869986   -1.434359
H       -3.758880    1.140033    0.000016
C       -2.229919    1.773972    1.316339
H       -1.149474    1.870072    1.434278
H       -2.647602    2.791671    1.350298
H       -2.637811    1.233261    2.176732
C       -3.263211   -0.926116    0.000072
C       -2.270627   -1.935620    0.000090
H       -3.820444   -0.760927   -0.917118
H       -3.820419   -0.760871    0.917267
H       -2.074272   -2.485022   -0.920658
H       -2.074247   -2.484965    0.920867

31
Ni-K-t_105, G=-1109.377464 a.u., freq(imag)=i272.94
C       -3.653545    1.711479   -0.000007
C       -4.556938    0.638626   -0.000002
C       -4.239278   -0.713191    0.000003
C       -2.270102    1.701148   -0.000008
C       -2.983571   -1.333444    0.000005
C       -1.335082    0.623586   -0.000004
C       -1.689243   -0.800779    0.000003
H       -4.103826    2.702629   -0.000011
H       -5.613577    0.894168   -0.000003
H       -5.084050   -1.399508    0.000007
H       -1.775173    2.669309   -0.000012
H       -3.012411   -2.421043    0.000010
O       -0.095433    0.934384   -0.000007
S       -0.341420   -1.889316    0.000007
Ni       1.324168   -0.420609   -0.000001
C        2.395289    1.865997    1.303279
C        2.851993    1.204708    0.000008
H        2.773659    1.319778    2.176011
H        2.815172    2.883316    1.352555
H        1.311229    1.947460    1.384755
H        3.938947    1.278953    0.000012
C        2.395295    1.866019   -1.303253
H        1.311235    1.947484   -1.384731
H        2.815179    2.883339   -1.352509
H        2.773669    1.319815   -2.175992
C        3.489833   -0.778513   -0.000015
C        2.589619   -1.883788   -0.000018
H        4.055443   -0.597639    0.911023
H        4.055435   -0.597622   -0.911055
H        2.461463   -2.455262    0.917864
H        2.461449   -2.455246   -0.917907

35
Ni-K-t_106, G=-1149.023296 a.u., freq(imag)=i247.31
C        3.627257    1.904456    0.183415
C        4.542296    0.859895   -0.133945
C        4.259095   -0.456901   -0.394642
C        2.262213    1.874734    0.279521
C        2.987876   -1.096082   -0.407092
C        1.325125    0.788426    0.087671
C        1.734055   -0.584225   -0.176816
H        4.084401    2.873358    0.369925
H        5.589490    1.148833   -0.168880
H        5.101718   -1.105233   -0.619025
H        1.760351    2.806001    0.529345
H        3.022822   -2.158542   -0.640167
O        0.094803    1.068925    0.170350
S        0.340243   -1.733994   -0.279934
C        0.434312   -2.535108    1.379029
H        0.362680   -1.792015    2.174456
H       -0.409308   -3.226501    1.434822
H        1.367637   -3.096720    1.452458
Ni      -1.388957   -0.265998   -0.127278
C       -2.364174    2.187791   -1.098508
C       -2.899402    1.337448    0.053642
H       -2.718429    1.814890   -2.065899
H       -2.764229    3.206080   -0.982544
H       -1.277181    2.264936   -1.124663
H       -3.982762    1.417861    0.006923
C       -2.511681    1.728862    1.480494
H       -1.435941    1.771234    1.652569
H       -2.915661    2.733095    1.677433
H       -2.965624    1.054574    2.215376
C       -3.560763   -0.606461   -0.347068
C       -2.644753   -1.688629   -0.470933
H       -4.049380   -0.259967   -1.253431
H       -4.189553   -0.586743    0.538610
H       -2.441651   -2.090395   -1.463310
H       -2.599642   -2.419526    0.337302

29
Ni-K-t_107, G=-1132.684874 a.u., freq(imag)=i243.66
C        2.040997   -0.739555    0.080307
C        1.635385    0.578868    0.403673
C        2.653682    1.560581    0.387310
C        3.972805    1.250399    0.076796
C        4.335668   -0.061697   -0.242312
C        3.359375   -1.057703   -0.238846
H        2.359381    2.575874    0.638117
H        4.723125    2.037210    0.080318
H        5.363447   -0.311640   -0.488483
H        3.613805   -2.085845   -0.477199
O        0.407390    0.924489    0.756249
Cl       0.847375   -2.044057    0.088587
Ni      -1.203918    0.518320    0.054961
C       -3.113397    0.677342    1.447347
C       -3.206945   -0.087962    0.109564
H       -3.385491    1.731102    1.340540
H       -3.809168    0.210204    2.158115
H       -2.129280    0.623630    1.952372
H       -4.197134    0.126305   -0.293178
C       -3.036328   -1.601764    0.251702
H       -2.069154   -1.875933    0.685868
H       -3.821058   -2.002387    0.908418
H       -3.122830   -2.106422   -0.716256
C       -2.540013    0.570521   -1.604269
C       -1.110685    0.748784   -1.805092
H       -3.145997    1.473135   -1.677662
H       -2.995492   -0.276571   -2.115572
H       -0.736616    1.750179   -2.013107
H       -0.545584   -0.055638   -2.274241

29
Ni-K-t_108, G=-772.323887 a.u., freq(imag)=i243.47
C       -1.864675    0.820128    0.021537
C       -1.681007   -0.552192    0.293124
C       -2.857484   -1.327887    0.352459
C       -4.116682   -0.760428    0.161246
C       -4.251818    0.603899   -0.108763
C       -3.105107    1.400942   -0.180583
H       -2.744510   -2.387982    0.561634
H       -4.999933   -1.391577    0.219140
H       -5.231358    1.046683   -0.262249
H       -3.159678    2.466058   -0.386453
O       -0.494132   -1.105395    0.519859
F       -0.751631    1.615462   -0.052659
Ni       1.119681   -0.484782    0.001321
C        2.935665   -0.510809    1.558232
C        3.019661    0.347504    0.277786
H        3.346054   -1.513581    1.409046
H        3.520156   -0.011689    2.343914
H        1.920972   -0.613854    1.985825
H        4.059608    0.303642   -0.046717
C        2.619715    1.811028    0.482903
H        1.578681    1.925678    0.802259
H        3.257475    2.262686    1.255473
H        2.750099    2.390632   -0.437153
C        2.598491   -0.291482   -1.518130
C        1.228065   -0.636410   -1.864228
H        3.321433   -1.105102   -1.570971
H        2.982831    0.632373   -1.948491
H        1.004591   -1.665268   -2.142297
H        0.611290    0.113443   -2.358380

33
Ni-K-t_109, G=-787.564486 a.u., freq(imag)=i274.21
C        2.445719   -1.880513    0.000036
C        1.433211   -0.901848    0.000015
C        1.857133    0.446273   -0.000028
C        3.189845    0.828359   -0.000050
C        4.173987   -0.171512   -0.000028
C        3.792843   -1.513931    0.000015
H        2.144364   -2.924136    0.000070
H        3.481121    1.873421   -0.000083
H        5.222864    0.108887   -0.000044
H        4.554546   -2.289870    0.000032
O        0.144342   -1.177501    0.000034
O        0.762534    1.338844   -0.000046
C        1.058561    2.734843   -0.000092
H        0.109102    3.263963   -0.000101
H        1.631982    2.997189    0.895808
H        1.631967    2.997132   -0.896019
Ni      -0.990866    0.374432   -0.000003
C       -2.403428   -1.730198    1.305165
C       -2.781645   -1.025587    0.000053
H       -2.711364   -1.139993    2.177174
H       -2.950245   -2.684719    1.352642
H       -1.336367   -1.941229    1.370601
H       -3.869588   -0.965497    0.000060
C       -2.403450   -1.730273   -1.305026
H       -1.336389   -1.941309   -1.370467
H       -2.950268   -2.684797   -1.352438
H       -2.711400   -1.140118   -2.177063
C       -3.137823    0.979369   -0.000002
C       -2.085018    1.946996   -0.000040
H       -3.729413    0.898034    0.909196
H       -3.729431    0.897982   -0.909183
H       -1.900920    2.504207    0.920169
H       -1.900937    2.504153   -0.920284

37
Ni-K-t_110, G=-1093.624240 a.u., freq(imag)=i249.67
C        3.578440   -2.102940    0.000003
C        2.202821   -2.279523   -0.000001
C        1.331368   -1.158068   -0.000000
C        1.931415    0.132587    0.000005
C        3.325440    0.291892    0.000009
C        4.158300   -0.821228    0.000007
H        4.223745   -2.978970    0.000002
H        1.761670   -3.272173   -0.000005
H        3.759068    1.291044    0.000012
H        5.237906   -0.704249    0.000010
O        0.026175   -1.310553   -0.000004
C        1.013179    2.531510    1.442540
H        2.030817    2.935028    1.402172
H        0.302113    3.364184    1.454070
H        0.897498    1.959052    2.367205
C        1.013187    2.531519   -1.442520
H        2.030825    2.935035   -1.402145
H        0.897508    1.959067   -2.367189
H        0.302122    3.364195   -1.454047
P        0.679169    1.424716    0.000006
Ni      -1.169516    0.223173   -0.000002
C       -2.495545   -1.966134    1.300607
C       -2.864813   -1.254339   -0.000010
H       -2.804743   -1.379168    2.175142
H       -3.039421   -2.923507    1.349088
H       -1.427960   -2.175708    1.369134
H       -3.949954   -1.157219   -0.000012
C       -2.495539   -1.966127   -1.300630
H       -1.427954   -2.175698   -1.369154
H       -3.039414   -2.923500   -1.349118
H       -2.804736   -1.379156   -2.175163
C       -3.251556    0.847816   -0.000004
C       -2.244384    1.855170   -0.000000
H       -3.827785    0.716193    0.911921
H       -3.827783    0.716198   -0.911932
H       -2.078951    2.420685    0.916597
H       -2.078947    2.420690   -0.916594

31
Ni-K-t_111, G=-1109.365439 a.u., freq(imag)=i299.40
C        4.116338   -1.261709    0.000014
C        4.743194   -0.021663   -0.000029
C        4.114996    1.230811   -0.000065
C        2.751664   -1.571647    0.000032
C        2.765960    1.541179   -0.000066
C        1.611064   -0.755677    0.000013
C        1.606633    0.712359   -0.000031
H        4.776880   -2.126894    0.000038
H        5.830315   -0.020736   -0.000035
H        4.782290    2.090939   -0.000096
H        2.526409   -2.635581    0.000067
H        2.509179    2.597747   -0.000098
O        0.480510    1.322535   -0.000040
S        0.054349   -1.498523    0.000043
Ni      -1.211204    0.461810   -0.000012
C       -3.067853   -1.339692    1.309500
C       -3.259853   -0.563704    0.000060
H       -3.209313   -0.684369    2.177428
H       -3.834971   -2.127192    1.370483
H       -2.091304   -1.814899    1.407655
H       -4.317702   -0.301621    0.000062
C       -3.067896   -1.339844   -1.309295
H       -2.091351   -1.815066   -1.407427
H       -3.835017   -2.127351   -1.370162
H       -3.209382   -0.684622   -2.177295
C       -3.232692    1.458716   -0.000061
C       -2.015611    2.202549   -0.000111
H       -3.829118    1.496434    0.909281
H       -3.829129    1.496320   -0.909400
H       -1.686693    2.686174    0.918433
H       -1.686699    2.686060   -0.918718

33
Ni-K-t_112, G=-1110.562995 a.u., freq(imag)=i271.67
C       -1.948902    0.402365   -0.205562
C       -1.446279   -0.897888    0.059251
C       -2.411425   -1.931340    0.185849
C       -3.765322   -1.662999    0.038278
C       -4.233178   -0.368124   -0.241809
C       -3.312182    0.667464   -0.369537
H       -2.055722   -2.936060    0.395449
H       -4.478884   -2.478270    0.135883
H       -5.294929   -0.177682   -0.364795
H       -3.643411    1.678339   -0.596678
O       -0.162551   -1.131873    0.176769
S       -0.698832    1.669372   -0.342704
C       -0.781755    2.458555    1.321314
H        0.020372    3.198470    1.381850
H       -1.748219    2.957397    1.423126
H       -0.662134    1.705488    2.101951
Ni       1.099415    0.305712   -0.141288
C        2.296780   -2.142180   -1.018284
C        2.750058   -1.215061    0.109606
H        2.618612   -1.762602   -1.996152
H        2.778638   -3.123009   -0.879852
H        1.217016   -2.288963   -1.027150
H        3.838925   -1.212541    0.079575
C        2.368482   -1.619485    1.534540
H        1.292902   -1.742741    1.659395
H        2.855013   -2.580039    1.767096
H        2.737874   -0.889393    2.265853
C        3.249445    0.761335   -0.325514
C        2.284072    1.796252   -0.498183
H        3.784009    0.427465   -1.211431
H        3.865642    0.804212    0.569184
H        2.086370    2.164256   -1.504351
H        2.187246    2.547401    0.286523

33
Ni-K-t_113, G=-1172.328580 a.u., freq(imag)=i193.31
C        3.465276    1.062985    1.358555
C        2.278580    1.484860    0.758953
C        1.585625    0.613663   -0.079161
C        2.066730   -0.678981   -0.320589
C        3.253509   -1.099444    0.280047
C        3.949462   -0.224937    1.116325
H        4.008905    1.739112    2.010291
H        1.882194    2.481403    0.928744
H        3.623331   -2.100915    0.087961
H        4.873838   -0.555747    1.579044
O        0.385905    1.054931   -0.666250
C        0.535464    1.615939   -2.007504
H       -0.426586    2.051156   -2.270207
H        1.307339    2.387215   -1.971895
H        0.807695    0.823061   -2.706955
Cl       1.173133   -1.773519   -1.357919
Ni      -1.259660    0.376592    0.089102
C       -1.460722   -1.157214    1.763400
C       -2.730966   -0.855621    0.940197
H       -1.403036   -0.568111    2.681803
H       -1.481193   -2.221556    2.027304
H       -0.487532   -1.069232    1.223893
H       -3.560288   -0.891976    1.644782
C       -2.978185   -1.824633   -0.217425
H       -2.161369   -1.834885   -0.948736
H       -3.068862   -2.844057    0.177702
H       -3.906180   -1.590456   -0.747204
C       -3.320095    0.906397    0.508790
C       -2.509089    1.691361   -0.410441
H       -3.448055    1.331428    1.503309
H       -4.250281    0.521606    0.095348
H       -2.128248    2.654588   -0.070210
H       -2.755224    1.646932   -1.472092

33
Ni-K-t_114, G=-811.967847 a.u., freq(imag)=i185.45
C        3.989440    0.272138   -0.647913
C        2.878599    1.037361   -0.276786
C        1.745423    0.393162    0.211971
C        1.735807   -0.998596    0.314174
C        2.824839   -1.766445   -0.056705
C        3.965522   -1.118259   -0.539975
H        4.874121    0.774578   -1.024800
H        2.908670    2.116818   -0.370896
H        2.773908   -2.845501    0.043263
H        4.831211   -1.704191   -0.830121
O        0.582878    1.058581    0.628188
F        0.602948   -1.593789    0.781711
C        0.719853    2.445021    1.037610
H       -0.200054    2.696556    1.563963
H        1.575808    2.529541    1.710420
H        0.845648    3.089717    0.164460
Ni      -1.157779    0.384421    0.080386
C       -2.709586   -0.572964    1.470322
C       -2.952993   -0.726062   -0.049190
H       -3.217454    0.297357    1.893823
H       -3.104717   -1.473690    1.956086
H       -1.646649   -0.568661    1.802213
H       -4.031681   -0.655957   -0.181154
C       -2.440117   -2.043914   -0.635082
H       -1.362759   -2.181550   -0.499853
H       -2.937764   -2.879098   -0.126682
H       -2.666759   -2.125077   -1.702199
C       -2.808079    0.685522   -1.298336
C       -1.497541    1.286588   -1.526158
H       -3.569904    1.369324   -0.926410
H       -3.175286    0.056851   -2.107530
H       -1.392820    2.359747   -1.363151
H       -0.882268    0.893613   -2.336718

41
Ni-K-t_115, G=-1133.257405 a.u., freq(imag)=i283.03
C       -3.000359   -1.475373   -0.396205
C       -1.878157   -0.767278    0.019529
C       -1.810998    0.631315   -0.055676
C       -2.914144    1.322917   -0.567724
C       -4.053510    0.631074   -0.986367
C       -4.092550   -0.759780   -0.899231
H       -3.037259   -2.557641   -0.344229
H       -2.890030    2.405805   -0.641757
H       -4.904219    1.177393   -1.380779
H       -4.973293   -1.302392   -1.228438
C       -0.458417    1.706902    2.290108
H        0.434473    2.197868    2.691029
H       -1.326053    2.352589    2.458196
H       -0.604494    0.766660    2.829158
C       -0.938546   -2.654400    1.227087
H       -0.092440   -2.783962    1.899599
H       -1.864650   -2.602229    1.803703
H       -0.980511   -3.480034    0.511664
C       -0.184359    3.046926   -0.254168
H       -1.007457    3.663020    0.121484
H        0.757639    3.537121    0.010499
H       -0.249731    2.991379   -1.344374
O       -0.736927   -1.395719    0.543218
P       -0.222349    1.357294    0.487190
Ni       1.121569   -0.583427    0.023419
C        3.297042    1.164322    0.684872
C        3.100973    0.364468   -0.607061
H        3.599478    0.520697    1.518100
H        4.113764    1.882758    0.523637
H        2.417764    1.728824    0.997323
H        4.108688    0.065117   -0.888687
C        2.552120    1.092524   -1.834574
H        1.565215    1.532067   -1.692619
H        3.245236    1.906644   -2.092558
H        2.504050    0.426580   -2.702682
C        3.024922   -1.661712   -0.608453
C        1.824914   -2.341186   -0.254007
H        3.855844   -1.744976    0.087415
H        3.318102   -1.694291   -1.654517
H        1.798669   -2.857912    0.705108
H        1.224338   -2.793095   -1.044362

35
Ni-K-t_116, G=-1148.987689 a.u., freq(imag)=i267.37
C       -4.032468   -1.548468    0.163439
C       -4.708496   -0.330731    0.397830
C       -4.159713    0.932553    0.395017
C       -2.690992   -1.777703   -0.062736
C       -2.823290    1.315985    0.139858
C       -1.574196   -0.891595   -0.142294
C       -1.707880    0.548125   -0.132477
H       -4.653877   -2.440445    0.181273
H       -5.774478   -0.401636    0.595614
H       -4.836027    1.757423    0.602338
H       -2.412329   -2.820045   -0.192549
H       -2.659718    2.387878    0.174776
O       -0.517993    1.189746   -0.417521
C       -0.557117    2.523074   -0.994845
H       -1.381650    2.582730   -1.708078
H       -0.660334    3.277409   -0.211165
H        0.390543    2.647302   -1.513780
S       -0.029706   -1.596217   -0.289533
Ni       1.306468    0.325461    0.058120
C        3.218829   -0.868396   -1.474427
C        3.350106   -0.666944    0.040112
H        3.461714    0.047594   -2.024053
H        3.957062   -1.626749   -1.773682
H        2.240584   -1.223701   -1.805424
H        4.396272   -0.412696    0.198167
C        3.086476   -1.866843    0.949307
H        2.116048   -2.343210    0.810746
H        3.857261   -2.622587    0.741294
H        3.182200   -1.594616    2.005815
C        3.232416    1.164608    0.871450
C        2.003165    1.896864    0.878996
H        4.007950    1.565506    0.224327
H        3.604339    0.796254    1.824522
H        1.931576    2.764300    0.223316
H        1.449948    1.984699    1.816499

33
Ni-K-t_117, G=-1110.533616 a.u., freq(imag)=i300.86
C        4.189996    0.301521   -0.674659
C        3.072828    1.107671   -0.442728
C        1.892376    0.510179   -0.020502
C        1.746727   -0.870791    0.166585
C        2.889544   -1.658846   -0.065757
C        4.089709   -1.079348   -0.475972
H        5.121666    0.746765   -1.010644
H        3.111109    2.183609   -0.590745
H        2.817410   -2.733741    0.071208
H        4.954058   -1.714183   -0.653793
O        0.760960    1.324908    0.242834
C        0.830965    1.930938    1.558960
H       -0.045257    2.572132    1.660433
H        0.828138    1.152517    2.327164
H        1.743339    2.530054    1.623005
S        0.179578   -1.524614    0.641714
Ni      -0.998248    0.384591   -0.051727
C       -3.110251   -1.000278    1.272554
C       -3.056051   -0.647842   -0.219574
H       -3.374385   -0.123370    1.876161
H       -3.906653   -1.745564    1.423265
H       -2.182566   -1.415159    1.667592
H       -4.086531   -0.398875   -0.472685
C       -2.670701   -1.763426   -1.194265
H       -1.695000   -2.203572   -0.988345
H       -3.431399   -2.557176   -1.133776
H       -2.670638   -1.396569   -2.228000
C       -2.919010    1.263098   -0.854017
C       -1.698547    2.004537   -0.803422
H       -3.706395    1.591513   -0.179034
H       -3.284810    0.980926   -1.839017
H       -1.610942    2.809605   -0.073586
H       -1.136638    2.162619   -1.724171

37
Ni-K-t_118, G=-1150.202239 a.u., freq(imag)=i263.68
C       -4.029317    0.481767   -0.942508
C       -2.978160    1.238930   -0.412310
C       -1.834894    0.580656    0.030490
C       -1.733018   -0.815161   -0.052113
C       -2.785279   -1.557372   -0.590420
C       -3.938848   -0.906387   -1.034302
H       -4.921422    0.992991   -1.290667
H       -3.062514    2.318310   -0.362003
H       -2.696937   -2.637227   -0.658402
H       -4.758522   -1.482089   -1.451319
O       -0.729499    1.237651    0.575703
C       -0.954977    2.554046    1.132545
H       -0.108287    2.762348    1.783214
H       -1.015507    3.304469    0.339861
H       -1.877544    2.539606    1.717037
S       -0.214881   -1.588741    0.491876
C       -0.437828   -1.611344    2.318406
H        0.475675   -2.030997    2.747135
H       -0.599618   -0.602400    2.700388
H       -1.283364   -2.256235    2.564728
Ni       1.105205    0.436039    0.034755
C        2.273642   -1.280327   -1.887662
C        2.958886   -0.594321   -0.702871
H        2.189536   -0.602731   -2.743827
H        2.908678   -2.120619   -2.203843
H        1.286042   -1.691193   -1.675007
H        3.953021   -0.339897   -1.063878
C        3.211094   -1.407741    0.570206
H        2.327867   -1.900006    0.978433
H        3.936018   -2.198212    0.328974
H        3.659406   -0.792708    1.357893
C        3.001038    1.443724   -0.653219
C        1.857385    2.168705   -0.212266
H        3.236385    1.492816   -1.713061
H        3.871786    1.453089   -0.002734
H        1.248170    2.685998   -0.954167
H        1.901113    2.643202    0.768589

37
Ni-K-t_119, G=-1478.378585 a.u., freq(imag)=i26.84
C        4.383219   -0.358766   -0.283582
C        3.373041    0.598703   -0.202500
C        2.030615    0.218692   -0.035941
C        1.764102   -1.148032    0.048534
C        2.747415   -2.127723   -0.026290
C        4.070843   -1.717313   -0.197332
H        5.413691   -0.044539   -0.415111
H        3.634170    1.650565   -0.269385
H        2.491106   -3.179162    0.044825
H        4.855152   -2.464879   -0.262786
P        0.644156    1.410597    0.101511
C        1.046444    2.715973   -1.138779
H        0.336276    3.543177   -1.050376
H        2.051977    3.118047   -0.985356
H        0.980182    2.302344   -2.149344
C        0.938801    2.241812    1.725993
H        0.216645    3.051548    1.870777
H        0.815768    1.518374    2.537132
H        1.949036    2.660255    1.774037
Cl       0.084006   -1.688110    0.292836
Ni      -1.413940    0.233287   -0.026055
C       -2.918868   -1.932840    1.195865
C       -2.981674   -1.125749   -0.099468
H       -2.958891   -1.291451    2.084333
H       -3.803625   -2.586301    1.240507
H       -2.045324   -2.583607    1.286182
H       -3.977726   -0.694863   -0.145522
C       -2.746704   -1.877047   -1.405997
H       -1.796197   -2.414435   -1.449446
H       -3.545646   -2.624984   -1.531098
H       -2.802193   -1.211267   -2.275609
C       -3.254803    1.399136   -0.186891
C       -2.143755    2.205429   -0.249404
H       -3.801251    1.276995    0.742539
H       -3.767457    1.116108   -1.098981
H       -1.817368    2.757278    0.627863
H       -1.780522    2.554006   -1.211781

39
Ni-K-t_120, G=-1455.043513 a.u., freq(imag)=i244.28
C        3.919646   -2.038010   -0.077586
C        2.547209   -2.096432   -0.055942
C        1.556199   -1.054088   -0.021698
C        4.779294   -0.907313   -0.066978
C        1.859177    0.355774   -0.002688
C        4.413760    0.415576   -0.030825
C        3.100392    0.958850   -0.000514
H        4.422475   -3.001704   -0.105917
H        2.124182   -3.097569   -0.068886
H        5.844817   -1.121480   -0.087869
H        5.217969    1.146704   -0.023708
C        0.670657    2.724747   -1.244157
H        0.669449    2.253694   -2.231484
H       -0.133251    3.466091   -1.215659
H        1.621240    3.245603   -1.095407
H        3.093718    2.046520    0.030380
C        0.557431    2.366291    1.643864
H       -0.246025    3.102820    1.739533
H        0.483618    1.666977    2.481582
H        1.518518    2.887869    1.693694
S       -0.063882   -1.606386    0.000702
P        0.348794    1.451753    0.052363
Ni      -1.475956    0.222696   -0.060112
C       -3.023854   -1.739781    1.445609
C       -3.312465   -1.152748    0.063579
H       -3.174819   -0.995525    2.236088
H       -3.743829   -2.551133    1.631550
H       -2.023659   -2.160520    1.561457
H       -4.376314   -0.931855    0.066147
C       -3.089064   -2.038527   -1.160615
H       -2.089382   -2.468460   -1.238604
H       -3.801430   -2.875949   -1.114834
H       -3.297298   -1.494418   -2.088856
C       -3.542704    0.966984   -0.211669
C       -2.469397    1.895033   -0.297743
H       -4.148520    0.997056    0.688653
H       -4.091989    0.751908   -1.123171
H       -2.323509    2.583033    0.534171
H       -2.226656    2.302583   -1.278226

37
Ni-K-t_121, G=-1416.595646 a.u., freq(imag)=i270.92
C        4.423301   -0.417061   -0.081160
C        3.421232    0.548878   -0.044578
C        2.071132    0.170855   -0.017737
C        1.699813   -1.190277   -0.023578
C        2.726660   -2.156092   -0.058017
C        4.062640   -1.771360   -0.087849
H        5.468834   -0.123823   -0.104386
H        3.693810    1.602510   -0.036004
H        2.459821   -3.208793   -0.063318
H        4.836315   -2.534958   -0.117232
P        0.680597    1.337741    0.059114
C        1.064530    2.628261   -1.207798
H        0.339692    3.445295   -1.145374
H        2.069878    3.037672   -1.065571
H        1.004206    2.181787   -2.204675
C        0.917485    2.246748    1.653572
H        0.172984    3.042965    1.751755
H        0.790450    1.545059    2.482820
H        1.919809    2.684549    1.710521
S        0.005046   -1.686266    0.016981
Ni      -1.228622    0.258274   -0.060818
C       -2.984309   -1.590127    1.422292
C       -3.206681   -0.956386    0.047356
H       -3.094756   -0.845701    2.220899
H       -3.759438   -2.355890    1.588510
H       -2.009200   -2.064495    1.536813
H       -4.253854   -0.657197    0.044047
C       -3.049170   -1.857378   -1.177340
H       -2.069501   -2.329178   -1.257660
H       -3.809250   -2.654017   -1.132229
H       -3.229339   -1.295128   -2.102245
C       -3.230167    1.152307   -0.204995
C       -2.091719    2.006422   -0.289664
H       -3.836198    1.233832    0.693225
H       -3.804480    1.000702   -1.115017
H       -1.898314    2.680745    0.543990
H       -1.828195    2.407781   -1.267393

41
Ni-K-t_122, G=-1456.261107 a.u., freq(imag)=i244.23
C        4.380946   -0.152799   -0.432505
C        3.343945    0.767702   -0.283404
C        2.022345    0.330723   -0.107751
C        1.764639   -1.049815   -0.083210
C        2.800337   -1.975793   -0.247534
C        4.109016   -1.523119   -0.416607
H        5.399030    0.198747   -0.568939
H        3.570251    1.830304   -0.307328
H        2.583830   -3.039830   -0.249555
H        4.914015   -2.240388   -0.543843
P        0.606445    1.482003    0.066606
C        0.749853    2.618153   -1.380484
H       -0.019186    3.393752   -1.315772
H        1.731960    3.100488   -1.412002
H        0.600609    2.056742   -2.307097
C        1.035585    2.552572    1.506038
H        0.282893    3.338468    1.619606
H        1.057236    1.955835    2.422409
H        2.014235    3.022671    1.367897
S        0.083357   -1.664580    0.138609
C        0.095470   -2.034713    1.941800
H        0.296586   -1.131941    2.521619
H       -0.889546   -2.431073    2.196090
H        0.855728   -2.792201    2.142777
Ni      -1.286699    0.299470    0.058312
C       -3.151142   -2.085605    0.197440
C       -3.113801   -0.806699   -0.636707
H       -3.395028   -1.882723    1.246428
H       -3.948411   -2.735264   -0.191250
H       -2.228113   -2.667559    0.156506
H       -4.151221   -0.509279   -0.757909
C       -2.538776   -0.904168   -2.050334
H       -1.508640   -1.267914   -2.097419
H       -3.152017   -1.616380   -2.623702
H       -2.594565    0.055458   -2.576457
C       -3.315066    1.098553    0.333047
C       -2.197961    1.914185    0.665325
H       -3.885803    0.639779    1.135769
H       -3.910045    1.429318   -0.511491
H       -1.918617    2.015174    1.714095
H       -2.020318    2.800859    0.059295

31
Ni-K-t_123, G=-1494.087556 a.u., freq(imag)=i269.82
C        4.112905   -1.537165   -0.000058
C        4.894920   -0.355597    0.000122
C        4.440361    0.942327    0.000261
C        2.745146   -1.691847   -0.000135
C        3.098997    1.395638    0.000258
C        1.668607   -0.738855   -0.000060
C        1.924354    0.676550    0.000127
H        4.677211   -2.466393   -0.000150
H        5.972377   -0.497227    0.000152
H        5.189384    1.729171    0.000388
H        2.396386   -2.720757   -0.000277
H        2.984839    2.476367    0.000380
S        0.098642   -1.399213   -0.000228
Cl       0.483499    1.718148    0.000207
Ni      -1.451498    0.400787   -0.000098
C       -3.032809   -1.567864    1.317012
C       -3.346195   -0.853373    0.000139
H       -3.309466   -0.951059    2.178685
H       -3.651159   -2.476139    1.359482
H       -1.994052   -1.876981    1.439699
H       -4.426851   -0.727384    0.000214
C       -3.033054   -1.568536   -1.316424
H       -1.994271   -1.877499   -1.439266
H       -3.651223   -2.476966   -1.358210
H       -3.310093   -0.952262   -2.178352
C       -3.570962    1.153988   -0.000345
C       -2.449478    2.039887   -0.000530
H       -4.161449    1.125755    0.911825
H       -4.161400    1.125257   -0.912530
H       -2.216469    2.576298    0.920305
H       -2.216333    2.575766   -0.921642

35
Ni-K-t_124, G=-1471.977140 a.u., freq(imag)=i265.26
C        4.026513    1.696875    0.058159
C        4.796480    0.577404   -0.355842
C        4.350348   -0.700384   -0.588745
C        2.672136    1.804705    0.265817
C        3.026576   -1.198671   -0.460028
C        1.611291    0.841845    0.131001
C        1.850681   -0.557277   -0.127314
H        4.590926    2.612102    0.219480
H        5.859647    0.757974   -0.491993
H        5.091780   -1.433691   -0.894175
H        2.323759    2.790255    0.563043
H        2.929279   -2.262525   -0.665279
S        0.032739    1.455408    0.314249
S        0.404298   -1.654073   -0.065967
C        0.462531   -2.139621    1.712721
H        0.403423   -1.258324    2.353199
H       -0.400425   -2.786042    1.885925
H        1.381105   -2.699727    1.898146
Ni      -1.426535   -0.327343   -0.143769
C       -2.888422    2.007953   -1.159275
C       -3.280671    1.007480   -0.072244
H       -3.036447    1.585203   -2.159177
H       -3.555657    2.878722   -1.077885
H       -1.863823    2.376298   -1.096406
H       -4.349055    0.854733   -0.202813
C       -3.122225    1.419091    1.393380
H       -2.122049    1.754367    1.671621
H       -3.811666    2.253954    1.587911
H       -3.410508    0.606073    2.069258
C       -3.508260   -1.003338   -0.594829
C       -2.416875   -1.913344   -0.662567
H       -3.960934   -0.701987   -1.535248
H       -4.213147   -1.145596    0.219271
H       -2.047870   -2.214095   -1.642662
H       -2.338574   -2.679756    0.109404

29
Ni-K-t_125, G=-1455.663224 a.u., freq(imag)=i253.56
C        3.221068   -1.127871   -0.654569
C        2.067227   -0.812426    0.065166
C        1.760562    0.507000    0.451209
C        2.691538    1.498526    0.080667
C        3.848378    1.198631   -0.633448
C        4.116273   -0.119769   -1.007157
H        3.411899   -2.160422   -0.928239
H        2.481985    2.522626    0.373815
H        4.539291    1.994562   -0.898245
H        5.015056   -0.367742   -1.564621
S        0.352113    0.987549    1.434932
Cl       0.997934   -2.155587    0.479701
Ni      -1.391832    0.481704    0.236210
C       -3.020902   -1.070951    0.965615
C       -3.026996   -0.592982   -0.498430
H       -3.661267   -0.455404    1.603598
H       -3.392639   -2.105515    0.994267
H       -2.017883   -1.129122    1.433900
H       -4.068884   -0.449874   -0.783932
C       -2.348753   -1.555992   -1.471137
H       -1.297310   -1.734405   -1.221742
H       -2.858085   -2.529881   -1.443144
H       -2.397494   -1.187329   -2.501332
C       -2.806455    1.307133   -1.117646
C       -1.558911    1.998601   -0.868791
H       -3.692835    1.722052   -0.640231
H       -2.990984    0.974953   -2.137274
H       -1.564975    2.887005   -0.241064
H       -0.791439    1.995578   -1.642349

33
Ni-K-t_126, G=-1433.534394 a.u., freq(imag)=i291.53
C        1.881975   -0.633336   -0.070523
C        1.997637    0.770074   -0.040481
C        3.279062    1.315158   -0.260304
C        4.374738    0.494493   -0.509228
C        4.235946   -0.898140   -0.550875
C        2.980607   -1.460349   -0.330363
H        3.398306    2.394587   -0.241389
H        5.348731    0.945801   -0.681769
H        5.091832   -1.534038   -0.756721
H        2.845145   -2.538248   -0.359953
S        0.280992   -1.367772    0.249459
S        0.618219    1.831007    0.257688
C        0.337467   -1.486900    2.085591
H        0.526315   -0.498267    2.507619
H       -0.630982   -1.861114    2.426221
H        1.125090   -2.187447    2.372198
Ni      -1.172940    0.493413    0.048092
C       -2.984150   -1.889694    0.323413
C       -2.959763   -0.716854   -0.661143
H       -3.323881   -1.572469    1.316852
H       -3.697574   -2.649005   -0.031549
H       -2.021273   -2.391983    0.434590
H       -4.009019   -0.520046   -0.875295
C       -2.325326   -0.984662   -2.030657
H       -1.294104   -1.340883   -1.981048
H       -2.912175   -1.755844   -2.554677
H       -2.341302   -0.085445   -2.657117
C       -3.267292    1.214695    0.032670
C       -2.210224    2.087227    0.424582
H       -3.939295    0.843675    0.804138
H       -3.767283    1.465789   -0.898970
H       -2.052846    2.287789    1.483180
H       -1.934786    2.899557   -0.243336

33
Ni-K-t_127, G=-1495.321423 a.u., freq(imag)=i223.56
C        3.247044   -1.391791    0.285447
C        2.072424   -0.665090    0.474021
C        1.860156    0.543854   -0.211208
C        2.845113    1.001593   -1.099368
C        4.017086    0.272895   -1.296057
C        4.216694   -0.920307   -0.601087
H        3.396392   -2.317504    0.830626
H        2.685506    1.935361   -1.629657
H        4.770767    0.640821   -1.984667
H        5.128904   -1.491332   -0.743423
S        0.392111    1.569972   -0.056131
C        0.482300    2.184005    1.673477
H        1.415788    2.739099    1.783455
H       -0.363477    2.861919    1.806515
H        0.430244    1.363688    2.388677
Cl       0.875930   -1.310313    1.588350
Ni      -1.417994    0.291358   -0.304045
C       -2.893376   -2.022082    0.561694
C       -2.834113   -1.192781   -0.718339
H       -3.788710   -1.797131    1.148347
H       -2.930293   -3.087567    0.301392
H       -2.018278   -1.874673    1.202712
H       -3.725476   -1.345570   -1.323539
C       -1.620840   -1.487204   -1.616922
H       -0.615133   -1.160045   -1.230817
H       -1.482586   -2.574117   -1.661334
H       -1.737524   -1.097787   -2.630540
C       -3.556325    0.606509   -0.372125
C       -2.695632    1.572845    0.277864
H       -4.334301    0.163713    0.244543
H       -3.898643    0.869420   -1.371138
H       -2.725334    1.636898    1.365929
H       -2.511779    2.517859   -0.232073

35
Ni-K-t_128, G=-764.251106 a.u., freq(imag)=i228.71
C       -3.214986    0.965089    0.014662
C       -1.108825    2.258067   -0.121773
C       -3.521201   -0.345907    0.144312
C       -1.255986   -0.205927    0.079268
H       -4.475693   -0.844323    0.215868
N       -2.314453   -1.041377    0.181872
N       -1.822770    1.041520   -0.020721
C       -2.229873   -2.494528    0.324449
H       -1.178240   -2.779293    0.333946
H       -2.698513   -2.803920    1.262554
H       -2.735748   -2.982972   -0.512927
H       -1.763662    3.123690   -0.266964
H       -3.844706    1.839269   -0.047902
N        0.149621    2.298523   -0.041990
C        0.795787    3.598479   -0.165801
H        1.384786    3.790200    0.737381
H        1.491223    3.571533   -1.011470
H        0.090536    4.428308   -0.313209
Ni       0.607210   -0.566005    0.037342
C        1.923268   -0.764224    1.799302
C        2.648267   -0.770586    0.444452
H        1.747721   -1.766183    2.196644
H        2.526126   -0.195076    2.516974
H        0.948332   -0.196243    1.842994
H        3.365510   -1.588470    0.458836
C        3.331549    0.549984    0.102916
H        2.621783    1.380187    0.068187
H        4.083208    0.779761    0.869274
H        3.853444    0.501735   -0.857507
C        1.974201   -1.600002   -1.254328
C        0.664006   -1.231423   -1.743636
H        2.107900   -2.647495   -0.992702
H        2.830301   -1.177931   -1.773010
H       -0.068912   -2.020900   -1.895821
H        0.588706   -0.408531   -2.453793

31
Ni-K-t_129, G=-744.845774 a.u., freq(imag)=i136.41
C        3.055223   -1.498345   -0.033978
C        0.654026   -2.251328   -0.072400
C        3.568947   -0.252551    0.018440
C        1.306759    0.027266   -0.000921
H        4.594949    0.081387    0.043993
N        2.497713    0.655045    0.037650
N        1.669065   -1.317129   -0.044050
C        2.717345    2.105751    0.107465
H        2.296938    2.505281    1.031682
H        3.791461    2.291590    0.097378
H        2.264374    2.597946   -0.753330
O       -0.507730   -1.871018   -0.052499
H        0.943867   -3.306747   -0.110559
H        3.525039   -2.469474   -0.063395
Ni      -0.657107    0.280360   -0.011664
C       -2.798511   -0.726468    1.421450
C       -2.766923   -0.000964    0.077160
H       -2.646944   -0.031824    2.255462
H       -3.802903   -1.159429    1.548704
H       -2.086218   -1.547939    1.512694
H       -3.553040    0.748032    0.116779
C       -3.000694   -0.808457   -1.196725
H       -2.306834   -1.636618   -1.342358
H       -4.012616   -1.239071   -1.146394
H       -2.975200   -0.167087   -2.084900
C       -1.886193    2.089818   -0.116931
C       -0.496313    2.238294   -0.154281
H       -2.415195    2.339614    0.796646
H       -2.459296    2.180763   -1.033805
H        0.019013    2.596073    0.733184
H       -0.005993    2.432066   -1.106077

31
Ni-K-t_130, G=-1067.804959 a.u., freq(imag)=i226.76
C        3.327834   -0.719174    0.026976
C        1.392005   -2.237940   -0.120799
C        3.470244    0.614773    0.161872
C        1.231242    0.219156    0.086492
H        4.356622    1.225990    0.239146
N        2.183988    1.164392    0.194808
N        1.947155   -0.965895   -0.013181
C        1.934268    2.599320    0.337946
H        0.858956    2.767951    0.289253
H        2.316111    2.948012    1.301331
H        2.430366    3.144292   -0.469557
H        2.159354   -3.003074   -0.243618
H        4.056417   -1.512838   -0.034860
S       -0.189350   -2.607873   -0.069621
Ni      -0.657895    0.386028    0.023598
C       -1.984789    0.659040    1.755863
C       -2.731472    0.577614    0.414636
H       -1.807795    1.683691    2.089394
H       -2.577022    0.134209    2.514810
H       -1.009306    0.091861    1.830324
H       -3.429056    1.411785    0.384779
C       -3.470836   -0.739577    0.196349
H       -2.812790   -1.608096    0.268230
H       -4.247675   -0.844355    0.964650
H       -3.973775   -0.771164   -0.774460
C       -2.079642    1.260007   -1.344367
C       -0.744930    0.929830   -1.798742
H       -2.268201    2.318689   -1.181468
H       -2.903462    0.751562   -1.836782
H       -0.061660    1.749212   -2.012202
H       -0.617978    0.061691   -2.444522

34
Ni-K-t_131, G=-747.033043 a.u., freq(imag)=i206.81
C        1.863855    0.873154   -0.013556
C        3.257560    0.931065   -0.040629
C        3.981462   -0.261220   -0.043100
C        3.274051   -1.458586   -0.014480
C        1.876492   -1.423305    0.011141
N        1.164601   -0.287637    0.009071
H        5.066500   -0.251619   -0.064285
H        3.758396    1.893895   -0.058094
H        3.783061   -2.416419   -0.010595
H        1.317141   -2.348876    0.036321
C        1.058768    2.086547    0.005885
H        1.573689    3.049749    0.013077
N       -0.222095    2.014792    0.024816
C       -0.953758    3.284467    0.072478
H       -1.625206    3.357757   -0.786246
H       -1.557391    3.323256    0.983293
H       -0.270668    4.139645    0.063477
Ni      -0.992316    0.153535   -0.000049
C       -0.957005   -2.242517    1.405907
C       -1.569435   -1.894257    0.041528
H       -1.689689   -2.050434    2.197129
H       -0.737104   -3.320954    1.434580
H       -0.045821   -1.708541    1.676955
H       -2.534400   -2.394837    0.063139
C       -0.947337   -2.355247   -1.283262
H       -0.052199   -1.822108   -1.604834
H       -0.697721   -3.425181   -1.214043
H       -1.683632   -2.256452   -2.088141
C       -3.185403   -0.398240   -0.085138
C       -2.793630    0.941439   -0.123682
H       -3.606608   -0.796159    0.832628
H       -3.512819   -0.881431   -1.000161
H       -2.922259    1.551452    0.767230
H       -2.809710    1.468383   -1.075812

32
Ni-K-t_132, G=-708.524525 a.u., freq(imag)=i264.54
C        2.111489    0.825253    0.028177
C        3.513643    0.736644    0.084142
C        3.814492   -0.630258    0.049257
C        2.585229   -1.309857   -0.024118
N        1.555307   -0.437052   -0.038344
H        4.208163    1.565897    0.139269
H        4.795055   -1.088396    0.071070
H        2.423623   -2.379152   -0.069443
C        1.205414    1.905745    0.009874
H        1.589702    2.930456    0.036943
N       -0.078984    1.680476   -0.052506
C       -0.926956    2.865251   -0.161385
H       -0.404728    3.765845    0.189496
H       -1.231303    3.041132   -1.201983
H       -1.839909    2.752170    0.428206
Ni      -0.374382   -0.459611   -0.038274
C       -2.830380    0.439934   -1.177933
C       -2.538588   -0.327131    0.117692
H       -3.040616   -0.272158   -1.985312
H       -3.733534    1.058053   -1.051517
H       -2.025125    1.085877   -1.522015
H       -3.369397   -1.028339    0.193127
C       -2.558413    0.394686    1.473219
H       -1.714691    1.060992    1.653760
H       -3.486684    0.981325    1.565865
H       -2.566393   -0.344871    2.283133
C       -1.677316   -2.261372   -0.043531
C       -0.277881   -2.406300   -0.128071
H       -2.273363   -2.443776   -0.933966
H       -2.160834   -2.548152    0.886333
H        0.181959   -2.629696   -1.088294
H        0.272120   -2.737631    0.749022

30
Ni-K-t_133, G=-727.628675 a.u., freq(imag)=i222.56
C       -1.868635   -0.950370   -0.000063
C       -3.243630   -1.164947   -0.000094
C       -4.094537   -0.056273   -0.000073
C       -3.521779    1.211052   -0.000022
C       -2.126470    1.341222    0.000007
N       -1.300432    0.288232   -0.000013
H       -5.172212   -0.183016   -0.000096
H       -3.633298   -2.178397   -0.000133
H       -4.135492    2.105625   -0.000003
H       -1.671207    2.323316    0.000047
C       -0.892742   -2.041025   -0.000081
H       -1.237452   -3.084020   -0.000120
O        0.310240   -1.781089   -0.000051
Ni       0.705726    0.280250    0.000021
C        2.840941   -0.925573   -1.317475
C        2.838381   -0.148167    0.000044
H        2.878744   -0.248015   -2.177260
H        3.758728   -1.531367   -1.346427
H        2.003314   -1.611767   -1.445895
H        3.756658    0.433681    0.000079
C        2.840895   -0.925658    1.317514
H        2.003261   -1.611855    1.445863
H        3.758677   -1.531458    1.346456
H        2.878674   -0.248155    2.177344
C        2.242291    1.886713    0.000098
C        0.860385    2.193528    0.000085
H        2.802087    2.057565   -0.914823
H        2.802057    2.057508    0.915048
H        0.408829    2.555748   -0.923913
H        0.408798    2.555690    0.924090

32
Ni-K-t_134, G=-728.783870 a.u., freq(imag)=i90.02
C        1.267726    1.734077    0.000107
H        1.743925    2.717966    0.000219
N       -0.029538    1.682311    0.000034
C       -0.688844    3.000292    0.000140
H       -1.319542    3.101098   -0.886834
H       -1.319516    3.100965    0.887151
H        0.041968    3.815355    0.000193
C        2.230666    0.679316    0.000055
C        3.606776    0.770867    0.000040
O        1.861948   -0.642979   -0.000110
C        4.107010   -0.558139   -0.000150
H        4.183333    1.686051    0.000142
C        3.010188   -1.372563   -0.000242
H        5.140956   -0.871708   -0.000215
H        2.886418   -2.445058   -0.000391
Ni      -1.183424    0.043144    0.000017
C       -0.719470   -2.006708    1.306983
C       -1.481118   -1.890598    0.000193
H       -1.394375   -2.134452    2.156505
H       -0.027416   -2.860323    1.272327
H       -0.070006   -1.134359    1.513984
H       -2.394359   -2.478504    0.000204
C       -0.719367   -2.006999   -1.306517
H       -0.070198   -1.134520   -1.513842
H       -0.027032   -2.860370   -1.271496
H       -1.394208   -2.135307   -2.156004
C       -3.344041   -0.320454   -0.000180
C       -2.978083    1.011722   -0.000485
H       -3.647755   -0.807040    0.921807
H       -3.647614   -0.807488   -0.921975
H       -2.993200    1.581460    0.924968
H       -2.992980    1.580989   -0.926236

34
Ni-K-t_135, G=-1033.626289 a.u., freq(imag)=i224.92
C        2.319478    0.601770    0.040982
C        3.718607    0.696736    0.115583
C        4.476079   -0.472164    0.178275
C        3.816321   -1.697882    0.163110
C        2.417642   -1.698928    0.084997
N        1.678167   -0.591911    0.026042
H        5.559012   -0.422906    0.237583
H        4.198001    1.670709    0.123236
H        4.360485   -2.635240    0.211195
H        1.874390   -2.641603    0.072433
C        1.506032    1.808409   -0.022564
H        2.036702    2.758247   -0.002723
C       -0.753172    3.566935   -0.151942
H       -1.365006    3.743005   -1.042361
H       -1.368842    3.765860    0.731367
H        0.092017    4.259907   -0.157998
P       -0.166998    1.821889   -0.131332
Ni      -1.407372    0.020741   -0.126471
C       -1.397841   -2.621720    0.827258
C       -2.144150   -1.910363   -0.295977
H       -2.029263   -2.760232    1.709625
H       -1.094751   -3.619417    0.481807
H       -0.490070   -2.089438    1.132468
H       -3.069865   -2.421809   -0.547695
C       -1.339596   -1.694128   -1.581353
H       -0.485703   -0.969906   -1.507325
H       -0.810685   -2.626270   -1.818464
H       -1.965558   -1.411332   -2.430282
C       -3.403109   -0.514880    0.509266
C       -2.843363    0.742749    0.922802
H       -3.642054   -1.231397    1.289791
H       -4.127590   -0.485813   -0.301273
H       -2.537757    0.862547    1.961585
H       -3.206799    1.650171    0.443279

30
Ni-K-t_136, G=-1050.582133 a.u., freq(imag)=i250.12
C        2.026775   -0.873425    0.000007
C        3.421275   -0.993772   -0.000048
C        4.212403    0.154454   -0.000193
C        3.568227    1.384944   -0.000276
C        2.167670    1.428278   -0.000210
N        1.389342    0.338351   -0.000071
H        5.295292    0.084730   -0.000239
H        3.868420   -1.982564    0.000021
H        4.123959    2.316538   -0.000388
H        1.671520    2.388229   -0.000270
C        1.201029   -2.059799    0.000148
H        1.705098   -3.025262    0.000223
S       -0.433281   -1.995998    0.000194
Ni      -0.662225    0.356008    0.000013
C       -3.093259   -0.617678    1.320119
C       -2.945328    0.140630    0.000009
H       -2.940319    0.044332    2.179363
H       -4.126912   -0.988422    1.382795
H       -2.437615   -1.481330    1.441480
H       -3.770357    0.847708   -0.000051
C       -3.093129   -0.617756   -1.320073
H       -2.437572   -1.481503   -1.441244
H       -4.126816   -0.988378   -1.382899
H       -2.939958    0.044162   -2.179347
C       -2.124818    2.095680    0.000069
C       -0.724871    2.285136    0.000018
H       -2.664638    2.319131    0.915444
H       -2.664692    2.319196   -0.915258
H       -0.250881    2.611254    0.925814
H       -0.250972    2.611303   -0.925806

28
Ni-K-t_137, G=-689.140710 a.u., freq(imag)=i263.56
C        2.069657   -0.887916    0.000056
C        3.476733   -0.746772    0.000060
C        3.724061    0.622882   -0.000002
C        2.461227    1.265581   -0.000042
N        1.469585    0.366879   -0.000007
H        4.202929   -1.549833    0.000104
H        4.687297    1.116725   -0.000017
H        2.258738    2.329608   -0.000093
C        1.170120   -1.961235    0.000099
H        1.523276   -3.001010    0.000150
O       -0.077847   -1.746985    0.000080
Ni      -0.442461    0.284486   -0.000017
C       -2.609613   -0.941582    1.306846
C       -2.601215   -0.140819   -0.000011
H       -2.616507   -0.273519    2.176741
H       -3.535205   -1.536661    1.349888
H       -1.768754   -1.629358    1.398535
H       -3.535707    0.418932   -0.000044
C       -2.609597   -0.941707   -1.306792
H       -1.768735   -1.629490   -1.398406
H       -3.535188   -1.536791   -1.349786
H       -2.616483   -0.273727   -2.176751
C       -1.991575    1.840137   -0.000101
C       -0.611884    2.194252   -0.000108
H       -2.555687    2.027650    0.910516
H       -2.555675    2.027565   -0.910743
H       -0.163603    2.567602    0.919440
H       -0.163590    2.567516   -0.919685

28
Ni-K-t_138, G=-1012.103713 a.u., freq(imag)=i280.84
C       -2.242011   -0.744722   -0.000043
C       -3.634507   -0.440713   -0.000086
C       -3.732880    0.938347   -0.000113
C       -2.400019    1.434203   -0.000086
N       -1.504603    0.442883   -0.000044
H       -4.437981   -1.166290   -0.000095
H       -4.632104    1.540519   -0.000149
H       -2.095883    2.472597   -0.000096
C       -1.569755   -1.953008   -0.000004
H       -2.137580   -2.881987   -0.000002
S        0.116133   -2.021641    0.000042
Ni       0.439138    0.355513    0.000007
C        2.849932   -0.672005   -1.312372
C        2.707361    0.106445    0.000056
H        2.722440   -0.007953   -2.175965
H        3.869594   -1.084100   -1.370960
H        2.149545   -1.499930   -1.424879
H        3.564004    0.778980    0.000063
C        2.849888   -0.671978    1.312505
H        2.149486   -1.499891    1.425014
H        3.869542   -1.084086    1.371129
H        2.722383   -0.007905    2.176080
C        1.917183    2.037955    0.000028
C        0.521779    2.290641   -0.000008
H        2.465099    2.261644   -0.911781
H        2.465056    2.261655    0.911861
H        0.051425    2.628731   -0.921573
H        0.051378    2.628744    0.921528

28
Ni-K-t_139, G=-709.358866 a.u., freq(imag)=i244.19
C        2.192003   -0.865511   -0.000022
C        3.547960   -0.654374   -0.000085
C        3.747314    0.755211   -0.000188
C        2.509440    1.330177   -0.000182
O        1.541115    0.365189   -0.000081
H        4.310847   -1.421472   -0.000061
H        4.691997    1.280287   -0.000258
H        2.162402    2.351608   -0.000238
C        1.287030   -1.971519    0.000086
H        1.687361   -2.992768    0.000141
O        0.061356   -1.771015    0.000118
Ni      -0.528254    0.256606    0.000001
C       -2.599897   -0.950092    1.315272
C       -2.681851   -0.167433    0.000109
H       -2.706086   -0.286581    2.179663
H       -3.447228   -1.649800    1.337562
H       -1.694766   -1.547820    1.435683
H       -3.659965    0.309360    0.000107
C       -2.599989   -0.950282   -1.314947
H       -1.694884   -1.548059   -1.435316
H       -3.447345   -1.649964   -1.337096
H       -2.706197   -0.286893   -2.179429
C       -2.173090    1.762157   -0.000044
C       -0.786412    2.128597   -0.000115
H       -2.728854    1.971042    0.910907
H       -2.728915    1.970916   -0.910987
H       -0.360996    2.530154    0.921813
H       -0.361058    2.530031   -0.922126

28
Ni-K-t_140, G=-1032.343844 a.u., freq(imag)=i231.84
C       -2.636969    1.731403   -0.266686
C       -3.927411    1.259023   -0.276739
C       -3.825611   -0.138088   -0.119646
C       -2.469876   -0.441150   -0.022781
O       -1.744855    0.729449   -0.114552
H       -2.221564    2.724694   -0.356996
H       -4.826077    1.849189   -0.384887
H       -4.634273   -0.855638   -0.079742
C       -1.834327   -1.681103    0.140173
H       -2.522583   -2.523956    0.201159
S       -0.222385   -2.095546    0.247135
Ni       1.152176   -0.369241    0.141103
C        1.464880    1.245243    1.652782
C        2.235035    1.399290    0.330569
H        2.068555    0.797184    2.444905
H        1.131093    2.239299    1.975221
H        0.491400    0.685889    1.601153
H        3.237982    1.741980    0.575636
C        1.571582    2.323580   -0.687476
H        0.583223    1.966191   -0.997861
H        1.440851    3.319949   -0.245548
H        2.183887    2.441721   -1.586046
C        3.151441   -0.079909   -0.635200
C        2.340541   -1.177132   -1.110221
H        3.915553   -0.328055    0.098619
H        3.485487    0.636885   -1.380786
H        2.575600   -2.182320   -0.763227
H        1.931245   -1.128062   -2.118888

39
Ni-K-t_141, G=-879.324443 a.u., freq(imag)=i194.68
C        2.979542    0.207756   -0.005628
C        1.101420   -1.422585   -0.010046
C        2.065419   -2.440218   -0.026969
C        3.446285   -2.130801   -0.035141
C        3.933658   -0.841442   -0.023817
C        2.985881    1.585564    0.016768
C        0.788543    0.960209    0.012780
H        1.751098   -3.474502   -0.034151
H        4.151277   -2.958860   -0.049435
H        4.993345   -0.616240   -0.026802
H        3.805852    2.285135    0.028487
N        1.661370    2.008942    0.027278
N        1.618891   -0.123150   -0.006313
C        1.341007    3.431158    0.073424
H        0.803029    3.680566    0.990595
H        2.276996    3.991868    0.056007
H        0.741731    3.727218   -0.788879
N       -0.233167   -1.464233    0.007317
C       -0.736160   -2.833888    0.025652
H       -1.820695   -2.856380    0.066765
H       -0.429321   -3.394292   -0.872612
H       -0.362945   -3.391440    0.900034
Ni      -1.099261    0.419312   -0.005830
C       -3.054217   -1.136663    1.395035
C       -3.093139   -0.432001    0.030157
H       -3.352601   -0.422101    2.173102
H       -3.790646   -1.957386    1.420421
H       -2.084337   -1.537109    1.685958
H       -4.066637    0.057915    0.040266
C       -3.113958   -1.213353   -1.291817
H       -2.152694   -1.612966   -1.610863
H       -3.833722   -2.046777   -1.233130
H       -3.466314   -0.549694   -2.092199
C       -2.832721    1.777378   -0.087745
C       -1.565524    2.362191   -0.112097
H       -3.418726    1.841704    0.823628
H       -3.409606    1.729994   -1.005966
H       -1.193560    2.844906    0.785642
H       -1.168081    2.726947   -1.054942

43
Ni-K-t_142, G=-919.014843 a.u., freq(imag)=i229.40
C        2.745475    1.055670   -0.113965
C        1.739971   -1.175647    0.036983
C        2.989967   -1.700671   -0.124680
C        4.148701   -0.877069   -0.286769
C        4.037543    0.481114   -0.256797
C        2.264984    2.341507   -0.128753
C        0.448645    0.973850    0.022243
H        3.108758   -2.776816   -0.093739
H        5.117717   -1.349409   -0.407908
H        4.895181    1.136536   -0.358762
H        2.786438    3.281926   -0.212702
N        0.894008    2.257717   -0.050480
N        1.603904    0.224042    0.002109
C        0.034748    3.441423   -0.066374
H        0.071560    3.949871    0.901516
H        0.376380    4.125486   -0.846691
H       -0.987237    3.131868   -0.280802
N        0.554311   -1.910583    0.256361
C        0.532807   -3.230559   -0.388200
H        1.215885   -3.953349    0.084272
H       -0.479072   -3.639073   -0.313319
H        0.794601   -3.131661   -1.444253
C        0.226702   -2.015969    1.694963
H       -0.789509   -2.405269    1.806690
H        0.922769   -2.689997    2.216819
H        0.276917   -1.030926    2.161635
Ni      -1.370662    0.400731   -0.056498
C       -3.220943   -1.836734   -0.372831
C       -3.194234   -0.354865   -0.731086
H       -3.796811   -2.027880    0.537714
H       -3.697547   -2.402592   -1.184004
H       -2.214733   -2.243088   -0.235620
H       -4.202968    0.028207   -0.869243
C       -2.392171   -0.035338   -2.001003
H       -1.272995   -0.088034   -1.900127
H       -2.584098   -0.817273   -2.746338
H       -2.645197    0.935866   -2.431873
C       -3.216172    0.732152    0.977846
C       -1.967101    1.003553    1.649334
H       -3.860843   -0.025789    1.414083
H       -3.763451    1.596324    0.607043
H       -1.646795    0.322170    2.435950
H       -1.685494    2.039675    1.820179

35
Ni-K-t_143, G=-859.957495 a.u., freq(imag)=i224.61
C        2.911369    0.129550    0.000002
C        1.014682   -1.494673   -0.000004
C        1.944459   -2.525065   -0.000003
C        3.334652   -2.227123    0.000000
C        3.841704   -0.944813    0.000002
C        2.912141    1.510810    0.000003
C        0.718395    0.877517   -0.000003
H        1.589670   -3.548496   -0.000004
H        4.031254   -3.062025    0.000001
H        4.906804   -0.745760    0.000005
H        3.726211    2.217609    0.000005
N        1.581715    1.925700   -0.000001
N        1.553281   -0.203708   -0.000002
C        1.204764    3.334178    0.000005
H        0.619251    3.574169    0.890130
H        2.113584    3.938360   -0.000028
H        0.619192    3.574158   -0.890083
O       -0.269236   -1.522484   -0.000006
Ni      -1.126336    0.294796   -0.000003
C       -2.867768   -1.575082    1.303048
C       -3.056369   -0.797160    0.000006
H       -3.036976   -0.930779    2.175354
H       -3.619259   -2.380059    1.349016
H       -1.880029   -2.027990    1.385435
H       -4.093550   -0.464042    0.000010
C       -2.867778   -1.575089   -1.303035
H       -1.880035   -2.027985   -1.385434
H       -3.619259   -2.380075   -1.348985
H       -3.037007   -0.930793   -2.175342
C       -3.017395    1.365112   -0.000001
C       -1.816970    2.115106   -0.000008
H       -3.605786    1.343539    0.913037
H       -3.605792    1.343532   -0.913035
H       -1.508627    2.609339    0.919044
H       -1.508633    2.609330   -0.919067

43
Ni-K-t_144, G=-1205.642191 a.u., freq(imag)=i246.72
C        2.954436    0.873027   -0.108193
C        1.599106   -1.173804    0.045052
C        2.751398   -1.901917    0.071120
C        4.038989   -1.267750    0.026818
C        4.143069    0.090885   -0.069130
C        2.646294    2.207474   -0.227791
C        0.661043    1.097600   -0.075125
H        2.697141   -2.984270    0.119690
H        4.931323   -1.883711    0.059728
H        5.105049    0.589075   -0.120201
H        3.285926    3.069228   -0.336198
N        1.269536    2.306910   -0.209289
N        1.711008    0.215470   -0.025701
C        0.573691    3.586260   -0.351435
H        0.620488    4.151802    0.583555
H        1.047828    4.164901   -1.147376
H       -0.464238    3.393144   -0.616737
C       -0.083254   -3.178651   -1.154572
H        0.654086   -3.927780   -0.848422
H       -1.066151   -3.659571   -1.190089
H        0.162540   -2.824938   -2.160079
C       -0.344404   -2.586292    1.657137
H       -1.344325   -3.028340    1.715165
H        0.399147   -3.377065    1.797762
H       -0.244057   -1.854777    2.464073
P       -0.153748   -1.741977    0.017009
Ni      -1.159992    0.501459    0.054929
C       -3.540394   -1.378015   -0.268267
C       -3.245911    0.108820   -0.461584
H       -3.612420   -1.648211    0.790724
H       -4.510629   -1.619572   -0.724356
H       -2.789523   -2.018378   -0.735942
H       -4.186338    0.634226   -0.321260
C       -2.739186    0.520514   -1.848773
H       -1.717133    0.181154   -2.088656
H       -3.385137    0.048271   -2.603775
H       -2.792595    1.602537   -2.001689
C       -2.849961    1.210144    1.270031
C       -1.522528    1.643165    1.580676
H       -3.321257    0.460284    1.900498
H       -3.525615    1.995486    0.946772
H       -0.984866    1.162966    2.397696
H       -1.291345    2.696921    1.455114

35
Ni-K-t_145, G=-1182.919961 a.u., freq(imag)=i264.80
C        2.977518    0.420893    0.071074
C        1.414428   -1.483072   -0.120547
C        2.507960   -2.321353   -0.162639
C        3.833392   -1.807092   -0.104186
C        4.087210   -0.462761    0.017135
C        2.779828    1.774746    0.220925
C        0.699463    0.841621    0.046070
H        2.337230   -3.389024   -0.233341
H        4.663700   -2.506721   -0.146325
H        5.094026   -0.065525    0.078290
H        3.486190    2.578389    0.354584
N        1.411861    1.992714    0.207707
N        1.682263   -0.117125   -0.024538
C        0.854398    3.329428    0.378397
H       -0.015650    3.282870    1.032643
H        1.613412    3.964063    0.840630
H        0.565834    3.760003   -0.584154
S       -0.262759   -1.901504   -0.154637
Ni      -1.133414    0.275768   -0.115739
C       -2.829718   -0.659003    1.823816
C       -3.231794   -0.504687    0.352021
H       -2.645104    0.313926    2.296634
H       -3.665076   -1.126355    2.371131
H       -1.943110   -1.280129    1.964871
H       -4.205844   -0.020253    0.374977
C       -3.450081   -1.798212   -0.430088
H       -2.624044   -2.506292   -0.359283
H       -4.350419   -2.301732   -0.044387
H       -3.626589   -1.596808   -1.493330
C       -2.982235    1.263385   -0.798514
C       -1.733758    1.932657   -0.947436
H       -3.694170    1.758527   -0.146398
H       -3.439641    0.783111   -1.660427
H       -1.598859    2.845145   -0.375525
H       -1.230689    1.920933   -1.914041

39
Ni-K-t_146, G=-1222.589705 a.u., freq(imag)=i232.15
C       -2.825894    0.936357   -0.080268
C       -1.721545   -1.245805   -0.214304
C       -2.952590   -1.822272   -0.328900
C       -4.158401   -1.049697   -0.297737
C       -4.097361    0.306999   -0.173144
C       -2.401205    2.237985    0.018451
C       -0.525827    0.944292   -0.021436
H       -3.005315   -2.898725   -0.445528
H       -5.114010   -1.555936   -0.380150
H       -4.988626    0.924649   -0.150968
H       -2.964365    3.157495    0.052337
N       -1.025758    2.207878    0.050627
N       -1.644969    0.151685   -0.098782
C       -0.211152    3.420270    0.130228
H        0.838817    3.137580    0.065982
H       -0.460087    4.086203   -0.700103
H       -0.397983    3.935141    1.076745
S       -0.215847   -2.186867   -0.241412
C       -0.146597   -2.796884    1.493180
H       -1.016507   -3.419472    1.709183
H        0.757821   -3.407113    1.563596
H       -0.086571   -1.968171    2.201649
Ni       1.309030    0.411326   -0.051923
C        2.544922    0.369862   -1.903099
C        3.277254   -0.089577   -0.631481
H        2.734655    1.416360   -2.151040
H        2.870412   -0.259707   -2.740206
H        1.430252    0.206041   -1.927553
H        4.233321    0.429024   -0.607022
C        3.498474   -1.598615   -0.557833
H        2.570766   -2.163120   -0.677733
H        4.177267   -1.902322   -1.365356
H        3.966905   -1.899518    0.384167
C        3.028894    0.643722    1.217773
C        1.698083    0.749902    1.776936
H        3.558311    1.584285    1.082123
H        3.665201   -0.148555    1.602207
H        1.349831    1.730470    2.093305
H        1.333377   -0.068030    2.397699

34
Ni-K-t_147, G=-1227.478379 a.u., freq(imag)=i216.38
C        4.122801   -1.466301   -0.068553
C        2.792636   -1.880646   -0.118535
C        1.620795   -1.116521   -0.066006
C        4.661059   -0.180185    0.050592
C        1.488805    0.273308    0.047471
C        3.974162    1.023683    0.147578
C        2.592470    1.245371    0.146445
H        4.848286   -2.273733   -0.130400
H        2.636980   -2.950766   -0.210788
H        5.745433   -0.117383    0.069823
H        4.584607    1.920080    0.234657
C        0.611001    2.282364    0.201495
H       -0.183797    3.015730    0.243176
C        1.972363    2.509343    0.244616
H        2.471253    3.464501    0.333439
N        0.306340    0.950286    0.089381
Cl       0.146447   -2.062349   -0.155675
Ni      -1.527742    0.407398    0.010040
C       -2.866114    0.239556    1.807829
C       -3.501747   -0.182987    0.465828
H       -3.058054    1.285265    2.060049
H       -3.292325   -0.394097    2.595341
H       -1.769730    0.042742    1.920209
H       -4.504820    0.240125    0.461305
C       -3.579214   -1.698120    0.275853
H       -2.603011   -2.185163    0.351191
H       -4.218376   -2.127737    1.057446
H       -4.019331   -1.966790   -0.688912
C       -3.259494    0.701701   -1.242061
C       -1.916719    0.839270   -1.781106
H       -3.778745    1.637775   -1.044313
H       -3.897198   -0.034959   -1.725168
H       -1.551071    1.840603   -2.003630
H       -1.544109    0.065606   -2.452388

34
Ni-K-t_148, G=-1227.509342 a.u., freq(imag)=i213.43
C        2.613192   -2.193171   -0.102034
C        1.509486   -1.368275   -0.068214
C        1.638710    0.045557    0.027979
C        2.971793    0.575992    0.097612
C        4.092119   -0.293368    0.061255
C        3.916049   -1.652626   -0.038832
H        2.472823   -3.266128   -0.176321
C        3.131792    1.978589    0.205336
H        5.087429    0.137159    0.115163
H        4.769662   -2.321743   -0.067476
C        2.025535    2.794610    0.236410
C        0.754537    2.203132    0.151399
H        4.134564    2.392738    0.260975
H        2.108876    3.872496    0.317396
H       -0.132722    2.827160    0.156951
N        0.548289    0.887172    0.055319
Cl      -0.073491   -2.118184   -0.141946
Ni      -1.332699    0.387172   -0.001466
C       -2.656771    0.335679    1.802725
C       -3.369183   -0.011360    0.476760
H       -2.728622    1.394441    2.063146
H       -3.130905   -0.251290    2.598820
H       -1.586944    0.014953    1.893870
H       -4.312921    0.531225    0.497948
C       -3.643764   -1.505688    0.303668
H       -2.742314   -2.117513    0.387655
H       -4.335492   -1.835501    1.088862
H       -4.116403   -1.726059   -0.657839
C       -3.063309    0.826490   -1.229739
C       -1.719119    0.847154   -1.787008
H       -3.494725    1.807651   -1.039739
H       -3.767208    0.149278   -1.708111
H       -1.283015    1.814349   -2.033533
H       -1.421578    0.038605   -2.454790

34
Ni-K-t_149, G=-867.126370 a.u., freq(imag)=i213.04
C        3.922353   -1.715881   -0.126112
C        2.568048   -2.035749   -0.177533
C        1.476265   -1.174409   -0.099715
C        4.545589   -0.467097    0.015630
C        1.438312    0.211782    0.043993
C        3.953083    0.784364    0.140352
C        2.589670    1.109739    0.153908
H        4.594576   -2.566181   -0.207912
H        2.304206   -3.083256   -0.291584
H        5.631721   -0.482775    0.029089
H        4.632141    1.628627    0.239495
C        0.661564    2.251113    0.240138
H       -0.092777    3.024757    0.301710
C        2.036478    2.403195    0.278561
H        2.583895    3.329838    0.382141
N        0.288283    0.939825    0.105327
F        0.274542   -1.783787   -0.176965
Ni      -1.521868    0.360783    0.017729
C       -2.869696    0.051835    1.801258
C       -3.391767   -0.465695    0.444695
H       -3.234438    1.053368    2.041533
H       -3.206499   -0.642704    2.580523
H       -1.758886    0.042114    1.940063
H       -4.452978   -0.225595    0.412345
C       -3.181728   -1.965213    0.231625
H       -2.126691   -2.255397    0.264082
H       -3.698169   -2.520472    1.024777
H       -3.594919   -2.298676   -0.724957
C       -3.254698    0.481255   -1.246649
C       -1.932036    0.774646   -1.772053
H       -3.879845    1.346537   -1.032823
H       -3.800189   -0.316877   -1.744974
H       -1.669436    1.814317   -1.962854
H       -1.476871    0.062450   -2.460241

34
Ni-K-t_150, G=-867.155684 a.u., freq(imag)=i208.29
C        2.331575   -2.358695   -0.191297
C        1.323358   -1.432756   -0.122016
C        1.565629   -0.045061    0.013139
C        2.932458    0.376622    0.081854
C        3.971903   -0.587453    0.010272
C        3.676368   -1.925222   -0.124128
H        2.081743   -3.409109   -0.296301
C        3.185744    1.763362    0.221474
H        5.002300   -0.249919    0.063944
H        4.471836   -2.660927   -0.179050
C        2.133699    2.648757    0.283188
C        0.819890    2.152847    0.201072
H        4.212913    2.112611    0.276845
H        2.292299    3.716107    0.388688
H       -0.022717    2.835044    0.235984
N        0.527858    0.857348    0.075298
F        0.033805   -1.849692   -0.183898
Ni      -1.336718    0.360229    0.026397
C       -2.631237    0.018482    1.819587
C       -3.280177   -0.320381    0.460058
H       -2.865345    1.028838    2.163405
H       -3.005939   -0.699976    2.558482
H       -1.522962   -0.132735    1.897166
H       -4.301338    0.053408    0.512728
C       -3.282254   -1.813261    0.129790
H       -2.277187   -2.240434    0.079943
H       -3.831514   -2.354030    0.910640
H       -3.784575   -2.014929   -0.820921
C       -3.103999    0.719707   -1.156806
C       -1.776312    0.929170   -1.713292
H       -3.635271    1.624721   -0.867144
H       -3.738323    0.016554   -1.691759
H       -1.437460    1.953841   -1.862037
H       -1.409495    0.223608   -2.459097

36
Ni-K-t_151, G=-823.187020 a.u., freq(imag)=i232.20
C        3.014938    1.502100    0.000008
C        1.636930    1.008925   -0.000001
C        4.045886    0.611417    0.000033
C        1.498376   -0.429394    0.000022
C        2.601516   -1.354389    0.000050
C        3.864006   -0.836469    0.000057
C        1.964889   -2.660748    0.000074
H        2.452836   -3.625479    0.000100
C        0.623103   -2.421815    0.000061
H        5.064712    0.986525    0.000037
H        4.747576   -1.468944    0.000080
H       -0.182686   -3.140607    0.000074
N        0.331774   -1.027593    0.000029
H        3.226580    2.563551   -0.000009
C        0.494265    3.119927   -0.000021
H       -0.044856    3.474747   -0.883268
H       -0.044800    3.474738    0.883266
H        1.491653    3.560129   -0.000050
N        0.503859    1.661482   -0.000023
Ni      -1.140500    0.444835   -0.000032
C       -2.410379   -1.712758    1.332794
C       -2.750273   -1.041083    0.000022
H       -2.869042   -1.164473    2.163007
H       -2.854860   -2.719892    1.335316
H       -1.348510   -1.816651    1.553420
H       -3.835847   -0.979195    0.000026
C       -2.410391   -1.712900   -1.332680
H       -1.348524   -1.816781   -1.553322
H       -2.854839   -2.720049   -1.335078
H       -2.869091   -1.164721   -2.162943
C       -3.323083    1.049388   -0.000117
C       -2.300804    2.011731   -0.000163
H       -3.879419    0.882218    0.917022
H       -3.879385    0.882093   -0.917253
H       -2.090428    2.548365    0.923166
H       -2.090378    2.548225   -0.923562

38
Ni-K-t_152, G=-862.105660 a.u., freq(imag)=i261.53
C       -3.605354   -1.857285   -0.000200
C       -2.236506   -2.004213   -0.000164
C       -1.190296   -1.009565   -0.000080
C       -4.444986   -0.711011   -0.000165
C       -1.505458    0.391419   -0.000011
C       -4.058452    0.608010   -0.000078
C       -2.739964    1.114439   -0.000006
H       -4.149805   -2.801367   -0.000268
H       -5.513586   -0.912123   -0.000212
H       -4.851137    1.355259   -0.000061
C       -0.985792    2.525416    0.000133
H       -0.342497    3.394087    0.000206
C       -2.364435    2.490189    0.000088
H       -3.037788    3.337741    0.000119
N       -0.462715    1.255656    0.000073
N        0.111524   -1.295415   -0.000055
C        0.461843   -2.712601   -0.000106
H        0.075747   -3.235929    0.887980
H        0.075805   -3.235853   -0.888261
H        1.540820   -2.837274   -0.000077
H       -1.901263   -3.034251   -0.000207
Ni       1.285011    0.453472    0.000059
C        3.031225   -1.322010   -1.345200
C        3.188756   -0.594340    0.000042
H        3.459505   -0.698488   -2.139881
H        3.604467   -2.263060   -1.335332
H        2.006052   -1.548991   -1.635455
H        4.240640   -0.309295    0.000072
C        3.031174   -1.322112    1.345222
H        2.005991   -1.549125    1.635417
H        3.604425   -2.263157    1.335307
H        3.459415   -0.698646    2.139968
C        3.238586    1.535611    0.000115
C        2.037661    2.266531    0.000139
H        3.825867    1.510832   -0.913811
H        3.825859    1.510768    0.914045
H        1.700762    2.734581   -0.921880
H        1.700756    2.734509    0.922192

38
Ni-K-t_153, G=-862.119431 a.u., freq(imag)=i253.36
C       -1.961081    2.372972   -0.000166
C       -1.056614    1.284268   -0.000083
C       -1.651324   -0.029004   -0.000066
C       -3.071675   -0.213582   -0.000129
C       -3.923476    0.916237   -0.000215
C       -3.350761    2.174979   -0.000231
H       -1.586706    3.388409   -0.000180
C       -3.546471   -1.545935   -0.000098
H       -5.000401    0.778194   -0.000265
H       -3.994365    3.052335   -0.000295
C       -2.652585   -2.593570   -0.000008
C       -1.274720   -2.320217    0.000049
H       -4.618764   -1.726802   -0.000145
H       -2.986657   -3.626364    0.000021
H       -0.571852   -3.141121    0.000120
N       -0.780288   -1.080703    0.000019
N        0.292567    1.345528   -0.000013
C        0.802620    2.707568   -0.000013
H        0.467300    3.273611    0.886013
H        1.888619    2.728135    0.000049
H        0.467402    3.273575   -0.886100
Ni       1.140270   -0.487829    0.000066
C        3.140694    1.058374    1.349924
C        3.176908    0.324863    0.000111
H        3.476759    0.370508    2.136399
H        3.853104    1.899109    1.338833
H        2.164968    1.436790    1.648238
H        4.169936   -0.123882    0.000148
C        3.140783    1.058338   -1.349725
H        2.165078    1.436750   -1.648111
H        3.853197    1.899069   -1.338611
H        3.476894    0.370449   -2.136159
C        2.967066   -1.827279    0.000134
C        1.687657   -2.391376    0.000120
H        3.550490   -1.859495    0.915618
H        3.550528   -1.859524   -0.915325
H        1.299393   -2.812046    0.925219
H        1.299427   -2.812083   -0.924976

42
Ni-K-t_154, G=-901.776077 a.u., freq(imag)=i223.61
C        3.983565   -1.224135   -0.579195
C        2.713454   -1.673991   -0.233503
C        1.551799   -0.972265    0.161907
C        4.523993    0.069961   -0.591719
C        1.435037    0.444349    0.120699
C        3.861750    1.252774   -0.312417
C        2.500826    1.434789   -0.023466
H        4.686116   -2.017415   -0.825124
H        2.625912   -2.753494   -0.220180
H        5.578525    0.146763   -0.841014
H        4.451642    2.165765   -0.362004
N        0.246721    1.108522    0.268036
C        0.527979    2.452540    0.260225
H       -0.272821    3.175138    0.341610
N        0.427387   -1.698767    0.590438
C        0.340364   -3.121117    0.248182
H        0.539368   -3.272248   -0.815387
H        1.023252   -3.750830    0.838682
H       -0.678232   -3.459314    0.457207
C        0.014082   -1.468345    1.992319
H        0.097777   -0.414768    2.249582
H       -1.025915   -1.782369    2.118568
H        0.641269   -2.056740    2.678329
C        1.874967    2.697739    0.107058
H        2.360752    3.662227    0.051930
Ni      -1.535978    0.522535   -0.072850
C       -3.307115   -1.700023   -0.540975
C       -3.231382   -0.251625   -1.018047
H       -4.047109   -1.828210    0.254751
H       -3.606591   -2.346971   -1.375515
H       -2.342680   -2.065262   -0.174232
H       -4.203083    0.078088   -1.380776
C       -2.228926   -0.021479   -2.165325
H       -1.150125   -0.139978   -1.899184
H       -2.378056   -0.812018   -2.911688
H       -2.357713    0.948292   -2.651772
C       -3.563098    0.971663    0.493298
C       -2.468358    1.267128    1.393621
H       -4.329772    0.294778    0.862720
H       -3.974259    1.818994   -0.052207
H       -2.354133    0.656496    2.288794
H       -2.169135    2.306027    1.521422

42
Ni-K-t_155, G=-901.806968 a.u., freq(imag)=i238.78
C        2.474890   -2.083644    0.096794
C        1.396922   -1.216585    0.075226
C        1.641851    0.184334   -0.024791
C        2.994167    0.652544   -0.115767
C        4.064894   -0.276810   -0.092476
C        3.807581   -1.622776    0.012909
H        2.299312   -3.151636    0.180038
C        3.218277    2.045601   -0.234604
H        5.083271    0.094039   -0.161777
H        4.622324   -2.339593    0.032090
C        2.148917    2.910166   -0.260838
C        0.851752    2.377964   -0.156680
H        4.237756    2.414486   -0.305509
H        2.280323    3.982354   -0.354597
H       -0.006963    3.040379   -0.166504
N        0.592990    1.075429   -0.042439
N        0.030685   -1.690894    0.156880
C       -0.246226   -2.732590   -0.853739
H        0.310169   -3.664187   -0.675368
H       -1.311423   -2.976798   -0.838604
H        0.013889   -2.358579   -1.847588
C       -0.267528   -2.188966    1.518492
H       -1.325040   -2.460745    1.583772
H        0.332690   -3.073805    1.778513
H       -0.061269   -1.403081    2.249168
Ni      -1.271713    0.523993    0.001038
C       -3.687127   -1.255663   -0.169118
C       -3.270608    0.145791   -0.605264
H       -4.339949   -1.225421    0.708606
H       -4.253563   -1.738260   -0.976024
H       -2.837080   -1.897870    0.067235
H       -4.162794    0.744731   -0.779129
C       -2.461419    0.210497   -1.916083
H       -1.405891   -0.147637   -1.861765
H       -2.914951   -0.487659   -2.631140
H       -2.464300    1.208561   -2.360632
C       -3.046934    1.304457    0.988109
C       -1.752705    1.384250    1.621940
H       -3.817109    0.734644    1.502055
H       -3.419328    2.234402    0.563947
H       -1.540295    0.716374    2.457553
H       -1.277780    2.360324    1.700833

32
Ni-K-t_156, G=-803.772662 a.u., freq(imag)=i260.93
C       -2.857752   -1.860951   -0.000188
C       -1.550447   -1.205240   -0.000116
C       -3.974222   -1.080178   -0.000157
C       -1.564649    0.233936   -0.000016
C       -2.743558    1.042500    0.000016
C       -3.943700    0.390863   -0.000054
C       -2.222087    2.407647    0.000121
H       -2.793146    3.326161    0.000173
C       -0.859816    2.289504    0.000140
H       -4.952242   -1.551760   -0.000209
H       -4.892345    0.920919   -0.000037
H       -0.117654    3.075268    0.000209
N       -0.450073    0.931263    0.000055
H       -2.907387   -2.944371   -0.000264
O       -0.432370   -1.774590   -0.000132
Ni       1.124279   -0.541301   -0.000014
C        2.442228    1.498299    1.323500
C        2.827751    0.828038    0.000115
H        2.873064    0.958337    2.173128
H        2.875364    2.509313    1.332740
H        1.369819    1.599554    1.498662
H        3.915334    0.810269    0.000136
C        2.442282    1.498478   -1.323196
H        1.369881    1.599755   -1.498389
H        2.875418    2.509493   -1.332282
H        2.873155    0.958631   -2.172879
C        3.288774   -1.182643   -0.000009
C        2.213034   -2.109310   -0.000097
H        3.868615   -1.086231    0.914051
H        3.868658   -1.086108   -0.914030
H        1.958025   -2.635342    0.919822
H        1.958067   -2.635217   -0.920099

34
Ni-K-t_157, G=-842.734196 a.u., freq(imag)=i265.45
C       -3.418753   -2.046195   -0.000049
C       -2.043300   -2.129313   -0.000031
C       -1.083733   -1.066286   -0.000016
C       -4.299188   -0.929178   -0.000059
C       -1.450950    0.308673   -0.000019
C       -3.990869    0.414967   -0.000052
C       -2.705112    0.998638   -0.000034
H       -3.927993   -3.009099   -0.000057
H       -1.598838   -3.121567   -0.000026
H       -5.357623   -1.178987   -0.000073
H       -4.830309    1.108957   -0.000062
C       -0.974617    2.445511   -0.000009
H       -0.346290    3.326750    0.000001
C       -2.360249    2.379234   -0.000027
H       -3.048507    3.214670   -0.000035
O        0.175291   -1.323038    0.000001
N       -0.422321    1.196212   -0.000003
Ni       1.297602    0.359132    0.000018
C        2.802160   -1.641278   -1.305128
C        3.116111   -0.902099    0.000040
H        3.068816   -1.031215   -2.177022
H        3.416879   -2.554020   -1.350457
H        1.756229   -1.936940   -1.387984
H        4.196624   -0.762700    0.000055
C        2.802125   -1.641279    1.305200
H        1.756191   -1.936940    1.388028
H        3.416842   -2.554021    1.350544
H        3.068758   -1.031217    2.177101
C        3.347294    1.153746    0.000044
C        2.229029    2.037253    0.000031
H        3.939973    1.100063   -0.910214
H        3.939950    1.100063    0.910317
H        1.975353    2.563478   -0.919375
H        1.975330    2.563477    0.919431

34
Ni-K-t_158, G=-842.752013 a.u., freq(imag)=i259.31
C        1.794736   -2.464126   -0.000084
C        0.946486   -1.349106   -0.000044
C        1.569806   -0.057349   -0.000063
C        2.987443    0.103990   -0.000122
C        3.799983   -1.055567   -0.000161
C        3.193563   -2.301530   -0.000141
H        1.351932   -3.455443   -0.000070
C        3.471805    1.435508   -0.000136
H        4.881244   -0.954831   -0.000205
H        3.817474   -3.192502   -0.000171
C        2.583456    2.490155   -0.000094
C        1.197125    2.234679   -0.000037
H        4.544534    1.614023   -0.000180
H        2.929676    3.518810   -0.000104
H        0.488260    3.053754   -0.000004
N        0.700440    1.001292   -0.000022
O       -0.356681   -1.393385    0.000010
Ni      -1.164710    0.384952    0.000051
C       -2.946144   -1.430280    1.305084
C       -3.153908   -0.658653    0.000123
H       -3.126045   -0.788044    2.176464
H       -3.684292   -2.246718    1.350003
H       -1.950047   -1.865302    1.380905
H       -4.200702   -0.357063    0.000166
C       -2.946245   -1.430264   -1.304864
H       -1.950154   -1.865284   -1.380767
H       -3.684396   -2.246701   -1.349736
H       -3.126213   -0.788017   -2.176221
C       -3.117094    1.433182    0.000134
C       -1.901400    2.169028    0.000090
H       -3.709982    1.443235    0.911312
H       -3.710053    1.443245   -0.910999
H       -1.593292    2.664101    0.921005
H       -1.593365    2.664111   -0.920845

38
Ni-K-t_159, G=-882.373904 a.u., freq(imag)=i42.58
C       -4.035625    1.337277   -0.000662
C       -2.705859    1.746830   -0.000286
C       -1.517137    0.993958    0.000108
C       -4.592926    0.052923   -0.000677
C       -1.414693   -0.413901    0.000071
C       -3.908457   -1.150948   -0.000347
C       -2.523336   -1.368726   -0.000020
H       -4.753654    2.154047   -0.000947
H       -5.677724   -0.000522   -0.000954
H       -4.515249   -2.054098   -0.000363
O       -0.315072    1.623220    0.000580
N       -0.227146   -1.095921    0.000322
C       -0.557209   -2.429279    0.000474
H        0.207714   -3.189197    0.000722
C       -1.917344   -2.643212    0.000280
H       -2.426404   -3.597151    0.000330
C       -0.245285    3.060289    0.000820
H       -0.711965    3.473307    0.899966
H        0.815840    3.298581    0.001354
H       -0.711135    3.473580   -0.898632
H       -2.578992    2.821741   -0.000297
Ni       1.631557   -0.412852    0.000003
C        2.669772    1.509240    1.316951
C        3.124806    0.890407   -0.000187
H        3.214880    1.078439    2.161384
H        2.868682    2.591577    1.308091
H        1.593644    1.396891    1.516517
H        4.206596    0.786095   -0.000380
C        2.669293    1.509308   -1.317119
H        1.593108    1.396858   -1.516357
H        2.868021    2.591678   -1.308206
H        3.214189    1.078667   -2.161768
C        3.588147   -1.400345   -0.000380
C        2.473884   -2.228511   -0.000095
H        4.138036   -1.229377    0.919989
H        4.137618   -1.229423   -0.921008
H        2.148019   -2.693989    0.927196
H        2.147579   -2.694028   -0.927211

38
Ni-K-t_160, G=-882.364140 a.u., freq(imag)=i220.35
C       -4.051215   -0.955070    0.066375
C       -2.674543   -1.326211    0.023127
C       -1.532028   -0.520748   -0.061212
C       -4.554496    0.310605   -0.001905
C       -1.319230    0.906456   -0.122738
C       -3.818129    1.527609   -0.128124
C       -2.473151    1.783376   -0.181481
H       -4.756613   -1.777342    0.154080
H       -5.634787    0.417413    0.036753
H       -4.441028    2.417683   -0.185808
O       -0.428682   -1.323839   -0.083963
N       -0.082731    1.384168   -0.141689
H       -2.230250    2.834015   -0.273937
C        0.124254    2.838083   -0.220494
H        1.195782    3.042223   -0.236773
H       -0.308600    3.263499   -1.134792
H       -0.301390    3.360072    0.646209
C       -0.849011   -2.623591   -0.010697
C       -2.198174   -2.684236    0.059028
H       -2.807457   -3.574643    0.124641
H       -0.068151   -3.368400   -0.022409
Ni       1.571698    0.455032    0.031969
C        3.139285    0.393123   -1.607284
C        3.403481   -0.482865   -0.365003
H        3.621791    1.371537   -1.546225
H        3.529571   -0.136228   -2.485489
H        2.064900    0.546348   -1.878689
H        4.465644   -0.391169   -0.145206
C        3.040301   -1.953697   -0.571070
H        1.999840   -2.084463   -0.885055
H        3.674415   -2.379181   -1.359159
H        3.204453   -2.544046    0.335678
C        3.110374    0.057350    1.478185
C        1.769046    0.421001    1.905910
H        3.855690    0.847147    1.554716
H        3.482762   -0.902359    1.830148
H        1.611869    1.420126    2.309226
H        1.142003   -0.348683    2.354809

38
Ni-K-t_161, G=-882.406287 a.u., freq(imag)=i230.78
C       -2.463677    2.159122   -0.249668
C       -1.385339    1.309167   -0.083616
C       -1.603539   -0.099656    0.035806
C       -2.951587   -0.584419    0.033363
C       -4.033524    0.317126   -0.136072
C       -3.785649    1.659255   -0.283792
H       -2.311540    3.226263   -0.350125
C       -3.161325   -1.972261    0.217727
H       -5.047072   -0.071204   -0.141153
H       -4.605324    2.358082   -0.416709
C       -2.086211   -2.812204    0.393100
C       -0.793013   -2.266885    0.345893
H       -4.177429   -2.356616    0.223333
H       -2.210761   -3.877997    0.548672
H        0.071083   -2.913883    0.447752
N       -0.543249   -0.967771    0.164845
C        0.145062    3.144045    0.022250
H       -0.409835    3.614598    0.840660
H        1.213583    3.272306    0.187223
H       -0.135668    3.600710   -0.932660
O       -0.087514    1.728756    0.000876
Ni       1.328505   -0.481303    0.035079
C        2.581423    0.181044    1.772384
C        3.305280    0.117391    0.411047
H        2.697321   -0.737444    2.352686
H        3.012264    1.010519    2.346851
H        1.496979    0.451486    1.746727
H        4.258720   -0.373263    0.598026
C        3.529119    1.466911   -0.268357
H        2.606060    1.892102   -0.671280
H        3.946190    2.183841    0.450018
H        4.242204    1.383305   -1.094004
C        3.065945   -1.234856   -1.013317
C        1.740958   -1.418670   -1.559152
H        3.503788   -2.101910   -0.522914
H        3.779311   -0.689725   -1.626019
H        1.305272   -2.415719   -1.530733
H        1.446040   -0.825275   -2.425071

36
Ni-K-t_162, G=-1109.791526 a.u., freq(imag)=i217.96
C        3.275424    1.163984    0.031102
C        1.875501    0.831860    0.002437
C        4.212960    0.163630    0.035819
C        1.526722   -0.566479   -0.013058
C        2.529570   -1.603657   -0.013526
C        3.851776   -1.232586    0.012452
C        1.777673   -2.834810   -0.036051
H        2.169481   -3.842354   -0.041003
C        0.461730   -2.467679   -0.044950
H        5.267438    0.420102    0.055630
H        4.645014   -1.975506    0.015483
H       -0.399266   -3.118165   -0.058934
N        0.291283   -1.064122   -0.027847
H        3.585749    2.203344    0.047434
C        0.795905    3.578187    0.037637
H        1.763375    3.818323   -0.411736
H        0.010819    4.121960   -0.495605
H        0.795480    3.912006    1.082287
P        0.461643    1.775512   -0.043445
Ni      -1.271601    0.358507   -0.020241
C       -2.456587   -1.787055    1.387147
C       -2.851622   -1.150259    0.055017
H       -2.907039   -1.233627    2.218351
H       -2.878167   -2.804010    1.420488
H       -1.386965   -1.863189    1.577857
H       -3.934644   -1.068739    0.091670
C       -2.543283   -1.817163   -1.285158
H       -1.490014   -1.862353   -1.561098
H       -2.926834   -2.849157   -1.255548
H       -3.078050   -1.305894   -2.092904
C       -3.406686    0.989455    0.020140
C       -2.420431    1.988997   -0.043219
H       -3.926359    0.836952    0.960426
H       -3.980908    0.776740   -0.875517
H       -2.208102    2.572688    0.851082
H       -2.251704    2.500311   -0.989743

42
Ni-K-t_163, G=-1188.404512 a.u., freq(imag)=i273.43
C        3.987167   -1.494972   -0.005788
C        2.615230   -1.748816    0.060944
C        1.537473   -0.852843    0.046146
C        4.672171   -0.277724   -0.113838
C        1.615157    0.537669   -0.033175
C        4.146628    1.009344   -0.177135
C        2.804245    1.400354   -0.141669
H        4.619232   -2.379521    0.028686
H        2.358106   -2.802343    0.136537
H        5.755807   -0.349470   -0.153857
H        4.868168    1.819414   -0.262657
N        0.493041    1.324679   -0.027496
C        0.924750    2.616173   -0.131169
H        0.218084    3.432255   -0.152161
C       -0.248503   -2.820727   -1.117099
H       -0.053404   -2.411224   -2.112786
H        0.489406   -3.599689   -0.901617
H       -1.240003   -3.283357   -1.126912
C       -0.241951   -2.363490    1.752042
H       -0.080822   -1.654891    2.569741
H       -1.221245   -2.830507    1.890912
H        0.526598   -3.141558    1.797057
C        2.306147    2.714543   -0.204563
H        2.884691    3.623685   -0.295684
P       -0.214184   -1.457214    0.136900
Ni      -1.338372    0.628634    0.075736
C       -3.546524   -1.446097    0.369540
C       -3.419071   -0.128053   -0.396054
H       -3.571942   -1.291117    1.453623
H       -4.492527   -1.933156    0.094218
H       -2.746098   -2.153615    0.148325
H       -4.424751    0.282624   -0.395722
C       -3.030088   -0.206906   -1.875658
H       -2.052892   -0.661540   -2.062214
H       -3.778469   -0.819228   -2.401210
H       -3.039735    0.781982   -2.346713
C       -3.255241    1.659020    0.662960
C       -1.998101    2.313107    0.763466
H       -3.712948    1.245212    1.558304
H       -3.960936    2.115252   -0.023052
H       -1.503103    2.381901    1.731955
H       -1.822245    3.149096    0.089884

42
Ni-K-t_164, G=-1188.439652 a.u., freq(imag)=i273.79
C        2.471884   -2.065940    0.230549
C        1.442798   -1.148239    0.103142
C        1.756541    0.234078   -0.021085
C        3.126602    0.642675   -0.072252
C        4.146477   -0.333181    0.074384
C        3.826178   -1.661948    0.235150
H        2.245859   -3.125095    0.320606
C        3.415036    2.012467   -0.287451
H        5.183876   -0.011964    0.048254
H        4.608499   -2.405928    0.346725
C        2.379992    2.902743   -0.448674
C        1.056709    2.434414   -0.341018
H        4.449990    2.339951   -0.333776
H        2.555126    3.956119   -0.637031
H        0.234211    3.131393   -0.435988
N        0.734822    1.161863   -0.112922
C       -0.631683   -2.656910    1.469867
H       -0.493572   -2.066734    2.380502
H       -1.660040   -3.029867    1.452235
H        0.048411   -3.514406    1.496704
P       -0.332988   -1.591405   -0.013343
C       -0.371515   -2.809435   -1.409634
H        0.308686   -3.648646   -1.231764
H       -1.385253   -3.204895   -1.529029
H       -0.084217   -2.311888   -2.340660
Ni      -1.161728    0.619924    0.116431
C       -3.670560   -1.136336   -0.017309
C       -3.340980    0.312927   -0.372518
H       -3.704014   -1.298360    1.065148
H       -4.667733   -1.383019   -0.407379
H       -2.966906   -1.849493   -0.449997
H       -4.272538    0.859237   -0.256491
C       -2.895473    0.582139   -1.814174
H       -1.968779    0.072682   -2.104636
H       -3.681557    0.209359   -2.487812
H       -2.784270    1.653012   -2.014248
C       -2.890164    1.601306    1.164321
C       -1.550050    2.066985    1.333524
H       -3.333718    0.971930    1.932510
H       -3.575287    2.339141    0.760563
H       -0.984743    1.760036    2.214376
H       -1.323337    3.071135    0.980795

32
Ni-K-t_165, G=-1126.747898 a.u., freq(imag)=i235.46
C       -3.168803   -1.554963   -0.000072
C       -1.789127   -1.106674   -0.000048
C       -4.177966   -0.633796   -0.000047
C       -1.570815    0.300665    0.000001
C       -2.636025    1.258916    0.000027
C       -3.926166    0.799084    0.000004
C       -1.962240    2.544999    0.000075
H       -2.419953    3.524973    0.000105
C       -0.621119    2.265113    0.000074
H       -5.210265   -0.969054   -0.000064
H       -4.775370    1.477146    0.000021
H        0.198743    2.966907    0.000102
N       -0.370188    0.880368    0.000028
H       -3.376886   -2.619483   -0.000109
S       -0.443493   -2.100040   -0.000074
Ni       1.209307   -0.480880   -0.000009
C        2.403443    1.688222    1.335750
C        2.777973    1.043620    0.000053
H        2.907152    1.171584    2.159627
H        2.776671    2.724062    1.336051
H        1.339104    1.719285    1.568853
H        3.864403    1.013483    0.000058
C        2.403460    1.688316   -1.335604
H        1.339124    1.719392   -1.568720
H        2.776685    2.724157   -1.335826
H        2.907181    1.171737   -2.159510
C        3.394468   -1.046901   -0.000017
C        2.406599   -2.047675   -0.000058
H        3.943322   -0.864042    0.918443
H        3.943331   -0.863977   -0.918460
H        2.205641   -2.593547    0.921257
H        2.205651   -2.593482   -0.921414

34
Ni-K-t_166, G=-1165.695825 a.u., freq(imag)=i280.39
C        3.822975   -1.839355   -0.000124
C        2.456435   -2.046619   -0.000181
C        1.389506   -1.106412   -0.000107
C        4.578798   -0.643513    0.000040
C        1.568138    0.296407    0.000034
C        4.113796    0.655429    0.000183
C        2.775400    1.094581    0.000183
H        4.418389   -2.751067   -0.000211
H        2.134966   -3.084967   -0.000300
H        5.658809   -0.770813    0.000061
H        4.865614    1.443363    0.000310
C        0.949296    2.399894    0.000275
H        0.268655    3.238938    0.000344
C        2.332287    2.440382    0.000339
H        2.956692    3.324338    0.000480
N        0.477700    1.116124    0.000085
S       -0.233469   -1.685536   -0.000189
Ni      -1.322536    0.389519   -0.000067
C       -3.253496   -1.412216    1.311217
C       -3.384789   -0.630309    0.000095
H       -3.351711   -0.744524    2.175969
H       -4.076321   -2.141982    1.372645
H       -2.314472   -1.955806    1.417245
H       -4.418778   -0.287997    0.000120
C       -3.253775   -1.412751   -1.310725
H       -2.314872   -1.956563   -1.416666
H       -4.076744   -2.142390   -1.371759
H       -3.351980   -0.745380   -2.175725
C       -3.297484    1.453534   -0.000319
C       -2.076946    2.176144   -0.000355
H       -3.889390    1.475736    0.911236
H       -3.889269    1.475350   -0.911964
H       -1.759018    2.661045    0.921187
H       -1.758816    2.660715   -0.922001

34
Ni-K-t_167, G=-1165.716065 a.u., freq(imag)=i272.45
C       -2.271323   -2.379576    0.000069
C       -1.294740   -1.385046   -0.000106
C       -1.720912   -0.022878   -0.000052
C       -3.120836    0.289583    0.000107
C       -4.074586   -0.758363    0.000294
C       -3.644088   -2.068931    0.000280
H       -1.954429   -3.418092    0.000025
C       -3.496627    1.652503    0.000043
H       -5.132077   -0.509893    0.000436
H       -4.369348   -2.878555    0.000421
C       -2.522779    2.622054   -0.000185
C       -1.170350    2.233333   -0.000286
H       -4.551984    1.914210    0.000159
H       -2.767166    3.679309   -0.000271
H       -0.409747    2.999848   -0.000445
N       -0.758225    0.966868   -0.000193
S        0.408832   -1.740434   -0.000493
Ni       1.187476    0.414697   -0.000010
C        3.344077   -1.224895   -1.311620
C        3.385567   -0.439833    0.000218
H        3.370569   -0.547084   -2.173794
H        4.245889   -1.855344   -1.370303
H        2.471030   -1.867941   -1.419177
H        4.366088    0.033413    0.000404
C        3.343528   -1.225073    1.311893
H        2.470320   -1.867977    1.419045
H        4.245226   -1.855668    1.370733
H        3.369877   -0.547405    2.174184
C        3.084942    1.658388    0.000296
C        1.808804    2.265375    0.000232
H        3.671019    1.719990   -0.912586
H        3.670897    1.719925    0.913261
H        1.458442    2.724335   -0.923674
H        1.458269    2.724449    0.924008

38
Ni-K-t_168, G=-1205.355128 a.u., freq(imag)=i221.40
C       -4.149976   -1.139799   -0.024434
C       -2.840988   -1.606924    0.065634
C       -1.617342   -0.911756    0.069016
C       -4.649642    0.164743   -0.127950
C       -1.472013    0.491414   -0.026368
C       -3.919924    1.342067   -0.167540
C       -2.528976    1.503209   -0.123323
H       -4.905059   -1.922482   -0.003165
H       -2.771868   -2.684085    0.152487
H       -5.730553    0.260562   -0.178828
H       -4.490900    2.264976   -0.245643
C       -0.513995    2.476515   -0.123420
H        0.308340    3.179728   -0.141120
C       -1.863465    2.749770   -0.180379
H       -2.329468    3.722315   -0.258414
N       -0.264562    1.128940   -0.038327
S       -0.097530   -1.812695    0.225405
C       -0.550149   -3.578208    0.067470
H        0.406665   -4.106852    0.072396
H       -1.141595   -3.923094    0.918518
H       -1.061226   -3.780372   -0.876480
Ni       1.550918    0.542562    0.001740
C        2.863036    0.461978   -1.833694
C        3.523543   -0.010869   -0.521322
H        3.033033    1.521858   -2.038286
H        3.292109   -0.124918   -2.655529
H        1.770274    0.250069   -1.938393
H        4.519788    0.427637   -0.509119
C        3.630772   -1.531661   -0.405699
H        2.663395   -2.028617   -0.517694
H        4.288409   -1.907913   -1.199693
H        4.065638   -1.839600    0.549825
C        3.302343    0.797349    1.237716
C        1.969280    0.922168    1.799841
H        3.823919    1.737383    1.067734
H        3.943014    0.036880    1.677857
H        1.608166    1.917011    2.055154
H        1.599617    0.128332    2.448185

38
Ni-K-t_169, G=-1205.385079 a.u., freq(imag)=i229.94
C       -2.569308   -2.081283   -0.328749
C       -1.474684   -1.248658   -0.171708
C       -1.667597    0.162484   -0.067379
C       -3.006691    0.674076   -0.115090
C       -4.100428   -0.219116   -0.257229
C       -3.886844   -1.572998   -0.362397
H       -2.407349   -3.149788   -0.433046
C       -3.199997    2.073770   -0.022676
H       -5.106145    0.189922   -0.289370
H       -4.721503   -2.256334   -0.480948
C       -2.113128    2.905798    0.110269
C       -0.830606    2.332170    0.154654
H       -4.209743    2.473167   -0.059452
H       -2.219836    3.982323    0.182906
H        0.041645    2.967158    0.264918
N       -0.598552    1.021819    0.067313
S        0.167272   -1.961227   -0.149925
C        0.272238   -2.579783    1.578161
H       -0.495778   -3.336158    1.750512
H        1.258115   -3.040156    1.683729
H        0.166117   -1.762684    2.294795
Ni       1.280899    0.460476   -0.005896
C        2.472997    0.623337   -1.955699
C        3.292289    0.238584   -0.708239
H        2.476181    1.698609   -2.149462
H        2.919754    0.113105   -2.818590
H        1.417984    0.259429   -1.984499
H        4.197760    0.840950   -0.755858
C        3.687643   -1.236818   -0.642039
H        2.839892   -1.910844   -0.780584
H        4.410388   -1.447907   -1.440830
H        4.176034   -1.485804    0.305206
C        3.091922    1.029730    1.068112
C        1.803424    1.006355    1.729792
H        3.473215    2.023803    0.843827
H        3.856979    0.366135    1.464818
H        1.348095    1.958783    1.996494
H        1.599135    0.203969    2.439428

32
Ni-K-t_170, G=-1188.997065 a.u., freq(imag)=i67.46
C        3.174098   -1.548742   -0.000080
C        1.866092   -1.085847   -0.000006
C        1.567148    0.286584    0.000023
C        2.685677    1.195296    0.000013
C        4.009385    0.725598   -0.000059
C        4.248122   -0.639545   -0.000113
H        4.835270    1.432812   -0.000071
H        5.265014   -1.022268   -0.000171
C        0.761325    2.331281    0.000103
H        0.023207    3.118575    0.000144
N        0.375370    1.000497    0.000062
C        2.122863    2.503047    0.000072
H        2.656425    3.444605    0.000089
H        3.357417   -2.617977   -0.000101
Cl       0.578759   -2.308600    0.000084
Ni      -1.467351    0.379317    0.000000
C       -2.439351   -1.529919    1.314621
C       -2.930436   -0.941259   -0.000008
H       -3.097078   -1.243681    2.140624
H       -2.389026   -2.626724    1.260426
H       -1.414172   -1.216234    1.580008
H       -4.012452   -0.834550   -0.000036
C       -2.439346   -1.530060   -1.314578
H       -1.414178   -1.216405   -1.580007
H       -2.389034   -2.626861   -1.260262
H       -3.097083   -1.243914   -2.140605
C       -3.373618    1.409329   -0.000129
C       -2.259531    2.233023   -0.000096
H       -3.922389    1.230020    0.919670
H       -3.922289    1.229964   -0.919978
H       -1.907497    2.680926    0.924713
H       -1.907382    2.680868   -0.924890

32
Ni-K-t_171, G=-828.642183 a.u., freq(imag)=i236.73
C       -2.806716   -1.947600    0.288283
C       -1.613955   -1.274238    0.125448
C       -1.572472    0.108448   -0.052711
C       -2.797367    0.844968   -0.074782
C       -4.020450    0.163377    0.084980
C       -4.014883   -1.213183    0.267749
H       -4.960453    0.709135    0.064067
H       -4.952829   -1.747065    0.393921
C       -1.035849    2.215177   -0.371838
H       -0.382443    3.064450   -0.529334
N       -0.497442    0.950076   -0.248271
C       -2.411834    2.207477   -0.283916
H       -3.066302    3.064961   -0.371237
H       -2.800718   -3.024242    0.424333
F       -0.425922   -1.970444    0.119353
Ni       1.277307    0.407731   -0.109273
C        2.304706   -0.970323   -1.646620
C        3.019212   -0.713156   -0.304139
H        2.604177   -0.261676   -2.423161
H        2.560697   -1.985382   -1.980261
H        1.195827   -0.993134   -1.594735
H        4.075704   -0.572825   -0.530493
C        2.839465   -1.840546    0.713122
H        1.788890   -2.005206    0.969553
H        3.224890   -2.780031    0.293831
H        3.392336   -1.641279    1.637109
C        3.163666    1.023380    0.657260
C        1.950289    1.664421    1.120800
H        3.754415    1.578011   -0.070328
H        3.778277    0.531469    1.408081
H        1.715210    2.663614    0.758901
H        1.600260    1.456975    2.131301

40
Ni-K-t_172, G=-863.281562 a.u., freq(imag)=i275.22
C       -3.095115   -1.146977   -0.084087
C       -1.760650   -0.760067   -0.024595
C       -1.450864    0.591878   -0.021568
C       -2.448494    1.609083   -0.063274
C       -3.795975    1.206106   -0.132211
C       -4.099989   -0.152720   -0.145673
H       -3.384878   -2.193888   -0.077182
H       -4.596675    1.941001   -0.174109
H       -5.138849   -0.468022   -0.199494
C       -0.371186    2.469614    0.047364
H        0.473122    3.144459    0.101284
C       -0.579167   -2.205502    1.493675
H        0.300687   -2.838863    1.632873
H       -0.547328   -1.377701    2.204359
H       -1.482357   -2.800691    1.681211
N       -0.183962    1.100810    0.038678
N       -0.595476   -1.650977    0.110403
C       -0.679215   -2.760059   -0.871256
H        0.164690   -3.439109   -0.742402
H       -1.604193   -3.333164   -0.736358
H       -0.664146   -2.344657   -1.880878
C       -1.708260    2.829453   -0.015035
H       -2.096800    3.839799   -0.024265
Ni       1.129070   -0.386956   -0.056139
C        2.551923    1.607926    1.436051
C        2.878942    1.027877    0.055896
H        2.891247    0.921551    2.222198
H        3.117693    2.544673    1.567846
H        1.497959    1.815506    1.605200
H        3.961232    0.903562    0.082873
C        2.624974    1.857156   -1.204389
H        1.574627    2.024644   -1.432451
H        3.116377    2.837509   -1.096542
H        3.082557    1.367453   -2.073235
C        3.275908   -1.038062   -0.229578
C        2.228127   -1.971455   -0.368641
H        3.864355   -1.064621    0.683746
H        3.838846   -0.763460   -1.117298
H        2.063007   -2.688314    0.433734
H        1.985178   -2.327215   -1.368868

34
Ni-K-t_173, G=-842.734196 a.u., freq(imag)=i265.45
C       -3.418753   -2.046195   -0.000049
C       -2.043300   -2.129313   -0.000031
C       -1.083733   -1.066286   -0.000016
C       -4.299188   -0.929178   -0.000059
C       -1.450950    0.308673   -0.000019
C       -3.990869    0.414967   -0.000052
C       -2.705112    0.998638   -0.000034
H       -3.927993   -3.009099   -0.000058
H       -1.598838   -3.121567   -0.000026
H       -5.357623   -1.178987   -0.000074
H       -4.830309    1.108957   -0.000063
C       -0.974617    2.445511   -0.000009
H       -0.346290    3.326750    0.000001
C       -2.360249    2.379234   -0.000027
H       -3.048507    3.214670   -0.000035
O        0.175291   -1.323038    0.000001
N       -0.422321    1.196212   -0.000004
Ni       1.297602    0.359132    0.000018
C        2.802160   -1.641278   -1.305128
C        3.116111   -0.902099    0.000041
H        3.068816   -1.031215   -2.177021
H        3.416879   -2.554020   -1.350456
H        1.756229   -1.936940   -1.387984
H        4.196624   -0.762700    0.000056
C        2.802125   -1.641279    1.305200
H        1.756191   -1.936940    1.388028
H        3.416842   -2.554021    1.350544
H        3.068758   -1.031217    2.177102
C        3.347294    1.153745    0.000044
C        2.229029    2.037253    0.000031
H        3.939973    1.100063   -0.910214
H        3.939950    1.100063    0.910318
H        1.975353    2.563478   -0.919375
H        1.975330    2.563477    0.919431

36
Ni-K-t_174, G=-843.887457 a.u., freq(imag)=i241.97
C        2.930312    1.633241   -0.248018
C        1.669971    1.064214   -0.102076
C        1.564329   -0.329544    0.056593
C        2.734563   -1.145342    0.084765
C        4.005757   -0.553134   -0.057433
C        4.087255    0.818804   -0.226776
H        4.905880   -1.162288   -0.030528
H        5.057692    1.295316   -0.340769
C        0.894961   -2.405694    0.369287
H        0.189359   -3.213086    0.522248
N        0.437876   -1.108315    0.245130
O        0.480354    1.776163   -0.084853
C        2.267831   -2.482457    0.288685
H        2.870244   -3.377118    0.379463
C        0.573693    3.190087   -0.137657
H       -0.447852    3.570408   -0.066188
H        1.167957    3.582778    0.697737
H        1.018735    3.529254   -1.082269
H        3.044834    2.703613   -0.376160
Ni      -1.323448   -0.534197    0.086558
C       -2.950016    1.708778   -0.624440
C       -3.090402    0.536383    0.345663
H       -3.549624    1.556020   -1.528165
H       -3.302878    2.633939   -0.147684
H       -1.910653    1.864955   -0.928667
H       -4.142152    0.352431    0.563191
C       -2.387122    0.754976    1.700785
H       -1.281063    0.817049    1.650440
H       -2.686689    1.739121    2.088625
H       -2.661364   -0.004491    2.437890
C       -3.195979   -1.161524   -0.710007
C       -1.970990   -1.751245   -1.201549
H       -3.821697   -0.641490   -1.432281
H       -3.773648   -1.760411   -0.007655
H       -1.622064   -1.484636   -2.198554
H       -1.711432   -2.760206   -0.888328

36
Ni-K-t_175, G=-843.876821 a.u., freq(imag)=i265.04
C        3.060261   -0.884199    0.007298
C        1.747879   -0.401266    0.092565
C        1.386330    0.962986    0.183126
C        2.500375    1.834502    0.173201
C        3.826293    1.370839    0.094252
C        4.138354    0.020555    0.009480
H        2.336622    2.903609    0.236465
H        4.627956    2.105698    0.097629
H        5.166137   -0.323494   -0.052988
C       -0.157992    2.800451    0.317139
H       -1.230057    3.001861    0.387900
H        0.324293    3.272166    1.187338
H        0.224161    3.305400   -0.585802
C        1.611787   -2.594879   -0.020346
H        1.048887   -3.516359   -0.043770
N        0.066020    1.358697    0.301230
O        0.856450   -1.451476    0.074625
C        2.937972   -2.322483   -0.065010
H        3.738821   -3.045478   -0.140029
Ni      -1.369248    0.308029   -0.133984
C       -3.780524    0.438547    1.042692
C       -3.113967   -0.769359    0.373742
H       -4.389415    1.005933    0.330533
H       -4.443373    0.091655    1.849224
H       -3.060173    1.130045    1.497833
H       -3.906917   -1.418761    0.001298
C       -2.262350   -1.627306    1.322802
H       -1.426658   -1.086886    1.786374
H       -2.902167   -1.985170    2.143812
H       -1.849080   -2.500546    0.809747
C       -2.690313   -0.563999   -1.547281
C       -1.600967    0.282579   -2.001167
H       -3.695030   -0.197669   -1.755069
H       -2.587509   -1.630518   -1.745842
H       -1.841279    1.268523   -2.398397
H       -0.728846   -0.185686   -2.455266

40
Ni-K-t_176, G=-1149.926296 a.u., freq(imag)=i247.81
C        3.288089    0.836249    0.000023
C        1.915100    0.579596    0.000017
C        1.471748   -0.749054   -0.000029
C        2.386940   -1.848069   -0.000069
C        3.763153   -1.564412   -0.000061
C        4.199097   -0.238288   -0.000016
H        3.663236    1.857377    0.000058
H        4.492663   -2.371540   -0.000090
H        5.265278   -0.026293   -0.000010
C        0.253958   -2.549464   -0.000090
H       -0.635134   -3.163587   -0.000109
C        0.723388    2.834590    1.443898
H       -0.064449    3.594571    1.459459
H        0.669337    2.251764    2.367879
H        1.696559    3.334830    1.400334
N        0.161714   -1.168376   -0.000042
C        0.723394    2.834707   -1.443687
H       -0.064435    3.594696   -1.459184
H        1.696571    3.334933   -1.400085
H        0.669335    2.251958   -2.367716
C        1.558489   -3.009206   -0.000107
H        1.870531   -4.045779   -0.000144
P        0.511018    1.698866    0.000059
Ni      -1.246174    0.280081    0.000007
C       -2.644240   -1.867392    1.331260
C       -2.927596   -1.164479   -0.000028
H       -3.093866   -1.295189    2.152829
H       -3.129260   -2.857623    1.332135
H       -1.590360   -2.005277    1.564430
H       -4.009075   -1.031379   -0.000017
C       -2.644258   -1.867315   -1.331360
H       -1.590380   -2.005181   -1.564555
H       -3.129272   -2.857548   -1.332284
H       -3.093900   -1.295067   -2.152890
C       -3.324675    0.966438    0.000030
C       -2.318379    1.958351    0.000051
H       -3.892621    0.820430    0.914077
H       -3.892630    0.820477   -0.914019
H       -2.143892    2.516626    0.917898
H       -2.143893    2.516667   -0.917771

34
Ni-K-t_177, G=-1165.695825 a.u., freq(imag)=i280.39
C        3.822975   -1.839355   -0.000124
C        2.456435   -2.046618   -0.000183
C        1.389506   -1.106412   -0.000107
C        4.578798   -0.643513    0.000041
C        1.568138    0.296407    0.000034
C        4.113796    0.655429    0.000186
C        2.775400    1.094581    0.000186
H        4.418389   -2.751067   -0.000213
H        2.134966   -3.084967   -0.000303
H        5.658809   -0.770812    0.000063
H        4.865614    1.443364    0.000314
C        0.949296    2.399894    0.000279
H        0.268655    3.238938    0.000348
C        2.332286    2.440382    0.000343
H        2.956692    3.324338    0.000486
N        0.477700    1.116124    0.000086
S       -0.233469   -1.685537   -0.000191
Ni      -1.322536    0.389519   -0.000068
C       -3.253495   -1.412214    1.311218
C       -3.384788   -0.630309    0.000095
H       -3.351714   -0.744521    2.175968
H       -4.076318   -2.141983    1.372645
H       -2.314469   -1.955800    1.417248
H       -4.418778   -0.287998    0.000120
C       -3.253776   -1.412752   -1.310724
H       -2.314872   -1.956562   -1.416667
H       -4.076743   -2.142393   -1.371755
H       -3.351984   -0.745382   -2.175725
C       -3.297484    1.453533   -0.000322
C       -2.076946    2.176144   -0.000358
H       -3.889391    1.475737    0.911233
H       -3.889268    1.475349   -0.911968
H       -1.759019    2.661046    0.921184
H       -1.758815    2.660714   -0.922004

36
Ni-K-t_178, G=-1166.869833 a.u., freq(imag)=i271.85
C        2.816783   -1.811410    0.310349
C        1.642382   -1.085181    0.131605
C        1.699264    0.308202    0.057753
C        2.938629    1.013565    0.138137
C        4.116617    0.264834    0.308535
C        4.046657   -1.125360    0.394657
H        5.081318    0.762436    0.378925
H        4.959013   -1.699607    0.532603
C        1.208714    2.429865   -0.114940
H        0.584877    3.307380   -0.222006
N        0.644136    1.169384   -0.089948
C        2.583717    2.394075    0.018597
H        3.247261    3.248965    0.038303
H        2.786746   -2.894955    0.382851
S        0.007475   -1.780987   -0.020023
C       -0.059274   -2.139218   -1.825011
H       -1.075124   -2.462922   -2.066280
H        0.192329   -1.240104   -2.390737
H        0.644451   -2.940899   -2.058895
Ni      -1.137027    0.489024   -0.050161
C       -2.542765   -0.322346    2.066809
C       -3.111595   -0.260389    0.641796
H       -2.487755    0.674538    2.518199
H       -3.221600   -0.925628    2.690076
H       -1.553062   -0.782293    2.136175
H       -4.112221    0.149811    0.763241
C       -3.318603   -1.603395   -0.064940
H       -2.469749   -2.281058    0.036370
H       -4.191027   -2.113008    0.370166
H       -3.527481   -1.470505   -1.133185
C       -3.068027    1.446092   -0.526720
C       -1.836143    2.054992   -0.907384
H       -3.644221    1.986707    0.218770
H       -3.681552    0.974837   -1.292222
H       -1.534106    2.960002   -0.386745
H       -1.488028    1.977770   -1.936551

40
Ni-K-t_179, G=-883.555755 a.u., freq(imag)=i219.91
C       -2.873489    0.817131    0.030470
C       -1.677136    0.236439   -0.426164
C       -1.190819   -0.996935    0.032898
C       -1.971003   -1.637620    1.001854
C       -3.167712   -1.067462    1.475208
C       -3.635909    0.151862    1.001838
H       -1.671724   -2.598685    1.400279
H       -3.736790   -1.609228    2.223955
H       -4.563774    0.575420    1.372325
C       -0.035024   -1.739965   -1.977654
H        0.910802   -2.140100   -2.344562
H       -0.840174   -2.451831   -2.192384
H       -0.243186   -0.791617   -2.467920
C       -1.911335    2.147327   -1.493837
H       -1.576861    2.880169   -2.212354
N        0.067688   -1.537450   -0.494140
C        0.449454   -2.839990    0.123151
H       -0.300427   -3.610014   -0.093956
H        1.405584   -3.150428   -0.299582
H        0.556402   -2.732457    1.204006
O       -1.079017    1.049408   -1.352848
C       -2.996067    2.062910   -0.691074
H       -3.795502    2.786427   -0.616117
Ni       1.429286   -0.216561    0.094871
C        1.512821    0.618322    2.209363
C        2.347364    1.333010    1.133796
H        2.096227   -0.104184    2.784852
H        1.113799    1.377364    2.894152
H        0.580717    0.114761    1.852594
H        3.303396    1.590177    1.585213
C        1.686848    2.566703    0.525019
H        0.746592    2.336789    0.012262
H        1.458816    3.287294    1.321171
H        2.348894    3.064895   -0.189514
C        3.466344    0.409237   -0.244033
C        2.794071   -0.430605   -1.205019
H        4.176690   -0.081233    0.418555
H        3.803059    1.382481   -0.591787
H        3.073899   -1.482954   -1.250761
H        2.501434    0.005386   -2.159958

34
Ni-K-t_180, G=-862.956126 a.u., freq(imag)=i250.32
C       -3.464386   -2.059294   -0.000125
C       -2.093059   -2.138430   -0.000123
C       -1.125987   -1.073562   -0.000062
C       -4.353261   -0.938011   -0.000069
C       -1.550342    0.290978    0.000009
C       -4.060821    0.401550    0.000004
C       -2.758270    0.976545    0.000040
H       -3.971721   -3.021321   -0.000178
H       -1.643339   -3.127678   -0.000174
H       -5.408803   -1.195698   -0.000087
H       -4.894103    1.098952    0.000037
C       -1.062565    2.460654    0.000127
H       -0.359633    3.278358    0.000174
C       -2.412577    2.378979    0.000117
H       -3.102588    3.211362    0.000158
O        0.120742   -1.305268   -0.000069
O       -0.510196    1.195296    0.000062
Ni       1.363513    0.324679    0.000025
C        2.862482   -1.584770   -1.312063
C        3.222650   -0.880251   -0.000038
H        3.179211   -0.996513   -2.179946
H        3.418905   -2.532347   -1.344249
H        1.804104   -1.828750   -1.412287
H        4.307357   -0.791048   -0.000030
C        2.862475   -1.584928    1.311901
H        1.804096   -1.828916    1.412092
H        3.418895   -2.532510    1.343973
H        3.179205   -0.996777    2.179855
C        3.454414    1.100528    0.000082
C        2.307518    1.963043    0.000124
H        4.049179    1.088258   -0.910162
H        4.049166    1.088150    0.910334
H        2.068860    2.498583   -0.921122
H        2.068847    2.498477    0.921428

32
Ni-K-t_181, G=-824.470491 a.u., freq(imag)=i281.67
C        1.585792    2.315042   -0.000077
C        2.902461    1.992156   -0.000081
C        3.003342    0.541757   -0.000043
C        1.689711    0.103735   -0.000019
C        4.001546   -0.454148   -0.000025
C        1.187878   -1.197572    0.000021
C        2.210180   -2.169068    0.000038
C        3.568126   -1.782834    0.000015
H        5.058292   -0.207766   -0.000042
H        1.045314    3.248121   -0.000097
H        3.714717    2.706973   -0.000108
H        4.317824   -2.570812    0.000029
O        0.799217    1.166770   -0.000039
O       -0.118945   -1.365414    0.000038
H        1.940226   -3.221141    0.000069
Ni      -1.067247    0.369056   -0.000001
C       -2.755608   -1.476953    1.305630
C       -3.044225   -0.728953    0.000050
H       -2.982999   -0.852855    2.178518
H       -3.420802   -2.352659    1.352955
H       -1.725219   -1.827284    1.369318
H       -4.116675   -0.535978    0.000055
C       -2.755635   -1.477029   -1.305493
H       -1.725247   -1.827362   -1.369183
H       -3.420829   -2.352739   -1.352752
H       -2.983046   -0.852982   -2.178412
C       -3.105997    1.276346   -0.000008
C       -1.915956    2.076508   -0.000042
H       -3.704190    1.298269    0.908533
H       -3.704207    1.298215   -0.908540
H       -1.641042    2.595852    0.919454
H       -1.641058    2.595799   -0.919573

32
Ni-K-t_182, G=-1209.234527 a.u., freq(imag)=i190.87
C       -1.650640    2.536218    0.375145
C       -2.877269    2.334872   -0.156336
C       -3.046764    0.903117   -0.269377
C       -1.850608    0.358521    0.232583
C       -4.054997    0.040672   -0.724864
C       -1.646441   -1.012221    0.282952
C       -2.637844   -1.873580   -0.167289
C       -3.837017   -1.333590   -0.668578
H       -4.988926    0.434566   -1.112403
H       -1.100472    3.423241    0.649093
H       -3.587743    3.101397   -0.432018
H       -4.606153   -2.016124   -1.015004
O       -0.988366    1.339417    0.622095
H       -2.491343   -2.947363   -0.124773
Cl      -0.144753   -1.667851    0.989597
Ni       1.586946   -0.459973    0.186591
C        2.748357    1.146470    1.282169
C        3.070060    0.984332   -0.221889
H        3.416796    0.567037    1.923832
H        2.864726    2.208974    1.528325
H        1.692974    0.949403    1.590221
H        4.140050    1.162617   -0.317661
C        2.291128    1.937902   -1.130706
H        1.205590    1.805357   -1.057339
H        2.511251    2.972759   -0.840460
H        2.578374    1.820652   -2.179598
C        3.350778   -0.676417   -1.067811
C        2.228329   -1.604800   -1.156027
H        4.216681   -1.051167   -0.523785
H        3.624228   -0.197312   -2.006271
H        2.345814   -2.600078   -0.727434
H        1.588962   -1.565576   -2.039005

32
Ni-K-t_183, G=-848.866185 a.u., freq(imag)=i133.43
C       -1.634079    2.480777   -0.063565
C       -2.942078    2.209900   -0.271525
C       -3.091100    0.773387   -0.176790
C       -1.795287    0.302903    0.092449
C       -4.146204   -0.147041   -0.283991
C       -1.555417   -1.047982    0.249902
C       -2.571692   -1.973234    0.148324
C       -3.873605   -1.503028   -0.120254
H       -5.157033    0.188979   -0.489779
H       -1.063436    3.396203   -0.036341
H       -3.718628    2.935882   -0.467280
H       -4.677854   -2.226863   -0.198958
O       -0.893586    1.324063    0.164634
H       -2.365464   -3.029954    0.278356
F       -0.245887   -1.480992    0.531935
Ni       1.443148   -0.522071    0.195286
C        2.577373    0.952647    1.505781
C        3.158181    0.751619    0.079473
H        3.033556    0.289402    2.245320
H        2.787004    1.988618    1.796686
H        1.467692    0.899829    1.608660
H        4.235214    0.862117    0.205458
C        2.653008    1.776595   -0.942871
H        1.569530    1.725536   -1.099963
H        2.882615    2.787788   -0.586271
H        3.141976    1.647589   -1.912966
C        3.428317   -0.879173   -0.675825
C        2.250545   -1.693905   -1.007291
H        4.116845   -1.356134    0.021636
H        3.949081   -0.481781   -1.547089
H        2.185885   -2.699094   -0.588131
H        1.818776   -1.594476   -2.004731

36
Ni-K-t_184, G=-864.135968 a.u., freq(imag)=i198.72
C        2.298467   -1.998439   -1.479948
C        3.306059   -1.833273   -0.591766
C        3.011101   -0.621811    0.140338
C        1.802225   -0.155241   -0.406831
C        3.617842    0.103479    1.177986
C        1.186416    1.009217    0.047262
C        1.790608    1.723658    1.076673
C        2.998533    1.265169    1.634433
H        4.551904   -0.231585    1.617457
H        2.092043   -2.744075   -2.232622
H        4.160696   -2.483047   -0.466943
H        3.455991    1.839008    2.433858
O        1.354617   -0.987302   -1.390317
O       -0.030324    1.455128   -0.508277
H        1.323999    2.637080    1.432368
C        0.102752    2.079914   -1.821982
H        0.874575    2.848485   -1.751327
H        0.369596    1.325390   -2.564970
H       -0.861778    2.529582   -2.050155
Ni      -1.513455    0.367655    0.064970
C       -1.722764   -0.558686    2.136742
C       -2.611381   -1.135155    1.014507
H       -2.235270    0.201500    2.731002
H       -1.437313   -1.388551    2.794771
H       -0.730852   -0.150981    1.825654
H       -3.566765   -1.377538    1.476752
C       -2.031151   -2.366303    0.316043
H       -1.074828   -2.166217   -0.182789
H       -1.850821   -3.152580    1.059789
H       -2.723217   -2.767630   -0.430128
C       -3.617198   -0.054577   -0.217497
C       -2.879825    0.760487   -1.169061
H       -4.258418    0.489864    0.473937
H       -4.098154   -0.939125   -0.629930
H       -3.045099    1.838292   -1.152775
H       -2.673979    0.344526   -2.155751

38
Ni-K-t_185, G=-1168.931020 a.u., freq(imag)=i273.74
C       -3.924123    1.662517    0.251166
C       -2.578547    1.888740    0.110141
C       -1.489240    0.971288   -0.097267
C       -4.683094    0.447140    0.226674
C       -1.725630   -0.437266   -0.070039
C       -4.224689   -0.832893    0.108179
C       -2.858956   -1.241403   -0.006079
H       -4.523371    2.559525    0.389488
H       -2.287564    2.933994    0.147082
H       -5.758440    0.571483    0.320853
H       -4.957408   -1.635429    0.116942
C       -1.052081   -2.570671   -0.147037
H       -0.290798   -3.328745   -0.208735
C       -2.397057   -2.605609   -0.065936
H       -3.014780   -3.492682   -0.046475
O       -0.606285   -1.258219   -0.144967
P        0.147359    1.449517   -0.443047
C        0.279675    3.274448   -0.131694
H        1.322696    3.565358   -0.286223
H       -0.328445    3.845341   -0.840161
H       -0.003030    3.545119    0.890977
Ni       1.426650   -0.512474   -0.044159
C        3.133964    1.107712    1.518931
C        3.521719    0.355929    0.243056
H        3.130150    0.442996    2.389315
H        3.900626    1.874747    1.703709
H        2.166051    1.608322    1.470895
H        4.542729    0.021672    0.417801
C        3.585603    1.131575   -1.073655
H        2.666665    1.654616   -1.338040
H        4.387493    1.879046   -0.986306
H        3.849278    0.476952   -1.911044
C        3.375738   -1.661155    0.177122
C        2.108424   -2.295105    0.019588
H        3.849036   -1.768571    1.149554
H        4.065060   -1.722108   -0.661142
H        1.673225   -2.785383    0.891437
H        1.874294   -2.745461   -0.946938

40
Ni-K-t_186, G=-1170.169552 a.u., freq(imag)=i281.54
C       -3.063957    1.138115   -0.133483
C       -1.852276    0.448904   -0.034553
C       -1.701670   -0.928319    0.005490
C       -2.895296   -1.661640   -0.065417
C       -4.137665   -1.012713   -0.169835
C       -4.240837    0.378859   -0.204003
H       -2.868169   -2.747180   -0.040541
H       -5.040209   -1.613299   -0.224150
H       -5.211033    0.858944   -0.283293
C        0.155574   -2.871147   -1.099061
H        1.147899   -3.330043   -1.047524
H       -0.594664   -3.649262   -0.927006
H        0.014336   -2.460130   -2.102814
C       -1.375422    2.622762   -0.038013
H       -0.684552    3.447463   -0.000379
C        0.027662   -2.441325    1.765734
H       -0.734993   -3.226352    1.774652
H        1.007106   -2.900121    1.930947
H       -0.171387   -1.745640    2.585992
O       -0.794619    1.346283    0.024663
C       -2.718214    2.543908   -0.133006
H       -3.392909    3.386432   -0.196669
P        0.015225   -1.523301    0.158789
Ni       1.173388    0.618767    0.092025
C        2.925855   -0.274081   -1.823207
C        3.310144   -0.046056   -0.359276
H        2.964367    0.656849   -2.398333
H        3.662723   -0.958948   -2.268117
H        1.940044   -0.724315   -1.965877
H        4.317954    0.360971   -0.388146
C        3.414077   -1.271304    0.550646
H        2.600422   -1.982970    0.412864
H        4.351679   -1.796812    0.321723
H        3.452057   -0.997316    1.610136
C        3.088005    1.802274    0.444588
C        1.785605    2.367575    0.568032
H        3.708297    2.235144   -0.334591
H        3.630326    1.556196    1.354566
H        1.487582    3.102042   -0.179642
H        1.357299    2.507241    1.562521

34
Ni-K-t_187, G=-1185.914478 a.u., freq(imag)=i265.41
C       -3.868641   -1.836618   -0.000092
C       -2.507132   -2.043491   -0.000107
C       -1.424033   -1.106224   -0.000057
C       -4.631741   -0.634190   -0.000022
C       -1.670469    0.288714    0.000019
C       -4.179223    0.660677    0.000047
C       -2.823053    1.084451    0.000065
H       -4.463687   -2.746764   -0.000141
H       -2.183744   -3.080729   -0.000165
H       -5.710014   -0.768287   -0.000026
H       -4.922908    1.453064    0.000094
C       -1.020916    2.423154    0.000131
H       -0.261795    3.187037    0.000168
C       -2.370218    2.451304    0.000137
H       -2.993535    3.334679    0.000187
O       -0.564457    1.119500    0.000060
S        0.176751   -1.688408   -0.000094
Ni       1.408813    0.345148   -0.000000
C        3.293086   -1.368167   -1.317293
C        3.488697   -0.614714    0.000040
H        3.466290   -0.713999   -2.178567
H        4.050862   -2.163855   -1.360976
H        2.317352   -1.839324   -1.438312
H        4.535835   -0.318500    0.000070
C        3.292982   -1.368052    1.317424
H        2.317260   -1.839253    1.438376
H        4.050796   -2.163696    1.361263
H        3.466058   -0.713796    2.178657
C        3.408839    1.407884   -0.000074
C        2.158846    2.097324   -0.000089
H        3.997155    1.469179   -0.911947
H        3.997181    1.469300    0.911774
H        1.847783    2.588461   -0.924202
H        1.847833    2.588563    0.923987

32
Ni-K-t_188, G=-1147.470361 a.u., freq(imag)=i255.10
C       -1.799180    2.565349    0.271938
C       -3.010970    2.257610   -0.248809
C       -3.080047    0.814991   -0.278865
C       -1.852851    0.366890    0.246810
C       -4.040736   -0.126564   -0.678977
C       -1.506492   -0.981023    0.404699
C       -2.492889   -1.891071   -0.005992
C       -3.728096   -1.474496   -0.532204
H       -4.997789    0.187805   -1.085291
H       -1.311186    3.503867    0.489950
H       -3.769330    2.959382   -0.568031
H       -4.451374   -2.228874   -0.830890
O       -1.067272    1.444043    0.582275
H       -2.283042   -2.951581    0.096237
S        0.005839   -1.549425    1.153154
Ni       1.606337   -0.495838    0.140502
C        3.127365    0.939712    1.299704
C        3.054644    0.962078   -0.238041
H        3.876177    0.231723    1.666355
H        3.401797    1.945829    1.649787
H        2.167441    0.720303    1.805264
H        4.074507    1.075969   -0.604914
C        2.173267    2.073875   -0.804812
H        1.131738    1.990159   -0.476196
H        2.547411    3.051442   -0.467516
H        2.185087    2.075028   -1.900123
C        3.028416   -0.659778   -1.427870
C        1.902287   -1.568832   -1.380332
H        3.993107   -1.067501   -1.129531
H        3.095359   -0.004918   -2.294611
H        2.066113   -2.594721   -1.057531
H        1.092987   -1.444427   -2.099181

36
Ni-K-t_189, G=-1187.133802 a.u., freq(imag)=i224.07
C        1.886879    2.120271    1.467690
C        3.059831    2.112267    0.794585
C        3.078268    0.888985    0.024882
C        1.862100    0.247041    0.320235
C        3.972442    0.278093   -0.867362
C        1.503847   -0.988055   -0.224932
C        2.410132   -1.581414   -1.111077
C        3.624738   -0.948993   -1.427256
H        4.918149    0.749846   -1.115247
H        1.440123    2.812339    2.165208
H        3.827298    2.872205    0.837291
H        4.305939   -1.438027   -2.116160
O        1.125464    0.993273    1.196275
H        2.170761   -2.544771   -1.550513
S       -0.036861   -1.817752    0.156324
C        0.080069   -2.051421    1.976161
H       -0.839014   -2.549447    2.291555
H        0.935274   -2.699767    2.176115
H        0.191381   -1.093061    2.482660
Ni      -1.614032   -0.303340   -0.252568
C       -1.627631    1.149670   -1.943431
C       -2.685288    1.377231   -0.851092
H       -2.017099    0.607632   -2.807839
H       -1.253548    2.127645   -2.269811
H       -0.673853    0.648278   -1.619658
H       -3.611959    1.658853   -1.346873
C       -2.287989    2.405170    0.205243
H       -1.359396    2.137732    0.722620
H       -2.124323    3.376941   -0.278220
H       -3.072427    2.539213    0.955766
C       -3.745058   -0.067186   -0.016609
C       -3.035702   -1.074956    0.743194
H       -4.296417   -0.420207   -0.885992
H       -4.285525    0.679164    0.560120
H       -3.146760   -2.116659    0.443789
H       -2.909453   -0.916748    1.814327

38
Ni-K-t_190, G=-878.570425 a.u., freq(imag)=i231.03
C       -1.855639    2.542874    0.201916
C       -0.819181    3.410214    0.277427
C        0.068714    1.332404    0.099699
H       -0.805899    4.483826    0.386648
N        0.344987    2.654469    0.211363
N       -1.299715    1.269291    0.091917
C        1.685152    3.234935    0.274278
H        1.839982    3.916508   -0.566824
H        1.810208    3.782321    1.212534
H        2.414206    2.426481    0.228909
H       -2.917784    2.715375    0.257073
C       -2.047295    0.054018    0.015528
C       -3.355450    0.060970   -0.474563
N       -1.418479   -1.039910    0.444203
C       -4.053007   -1.145281   -0.480247
H       -3.810971    0.966291   -0.858951
C       -2.102856   -2.193058    0.423345
C       -3.421305   -2.298343   -0.015261
H       -5.072624   -1.180467   -0.851135
H       -1.569605   -3.068450    0.785042
H       -3.930907   -3.255568    0.002421
Ni       1.265605   -0.139564   -0.012324
C        1.644504   -3.061466    0.029932
C        2.457877   -1.813040    0.356433
H        1.961456   -3.515737   -0.913661
H        1.790648   -3.812480    0.817164
H        0.574233   -2.850564   -0.037340
H        3.524094   -2.027138    0.325838
C        2.147395   -1.193996    1.728866
H        1.175564   -0.631771    1.812518
H        1.985635   -2.003667    2.450898
H        2.948761   -0.548320    2.094597
C        2.780657   -0.815448   -1.372321
C        1.796144    0.142220   -1.818611
H        2.811177   -1.772298   -1.885476
H        3.768292   -0.418757   -1.147462
H        1.011856   -0.196476   -2.495338
H        2.112924    1.169704   -1.983290

40
Ni-K-t_191, G=-954.785922 a.u., freq(imag)=i232.05
C        2.210054    1.768045   -0.090009
C        1.478380    2.923035   -0.154731
C       -0.017887    1.209649   -0.098729
H        1.795980    3.953062   -0.200196
N        0.144972    2.555844   -0.158361
N        1.263208    0.724562   -0.061385
C       -0.948530    3.523768   -0.231900
H       -0.898747    4.208461    0.619183
H       -0.877819    4.094669   -1.161743
H       -1.892276    2.979810   -0.210653
C        1.657800   -0.626540   -0.007996
C        3.044282   -0.903284    0.045941
N        0.697393   -1.549003   -0.019251
C        3.403289   -2.261460    0.108487
C        1.078324   -2.830078    0.041551
C        2.415348   -3.235359    0.110494
H        4.454073   -2.533499    0.153312
H        0.280297   -3.567953    0.032739
H        2.663884   -4.289986    0.158798
C        4.009599    0.173818    0.027564
H        5.064669   -0.078057    0.067865
C        3.608045    1.466871   -0.044457
H        4.317324    2.286847   -0.065338
Ni      -1.605191    0.170825   -0.023210
C       -2.827846   -2.501437   -0.180895
C       -3.252126   -1.055738   -0.419453
H       -3.175067   -2.874697    0.787189
H       -3.266725   -3.144445   -0.954782
H       -1.742075   -2.616769   -0.224343
H       -4.334807   -0.957604   -0.375827
C       -2.790216   -0.492118   -1.773154
H       -1.695200   -0.234854   -1.859129
H       -2.881980   -1.279614   -2.530894
H       -3.366201    0.378728   -2.093413
C       -3.248127   -0.083737    1.332298
C       -2.022226    0.529969    1.795570
H       -3.553691   -1.004342    1.821786
H       -4.078211    0.594430    1.145920
H       -1.367500   -0.047689    2.447157
H       -2.028561    1.598153    2.001758

36
Ni-K-t_192, G=-840.034692 a.u., freq(imag)=i216.43
C       -3.022076    1.334564    0.000023
C       -0.576163    1.905480    0.000027
C       -0.500382    3.288379    0.000034
C       -3.673165    0.141419    0.000036
C       -1.444244   -0.307595   -0.000007
H       -4.727495   -0.087061    0.000057
N       -2.704975   -0.852887    0.000016
N       -1.676770    1.032542   -0.000001
C       -3.064824   -2.265191    0.000096
H       -2.681768   -2.767922    0.890350
H       -4.153973   -2.339914    0.000014
H       -2.681624   -2.768062   -0.890011
C        1.543115    2.333260    0.000128
H        2.607584    2.154592    0.000195
C        0.891539    3.560033    0.000100
H        1.361834    4.535321    0.000130
H       -3.389288    2.347990    0.000030
H       -1.317170    3.998719   -0.000005
N        0.637996    1.294296    0.000083
Ni       0.495013   -0.730741   -0.000046
C        3.034390   -0.242065    1.329437
C        2.695730   -0.923920    0.000056
H        2.896782   -0.952690    2.154930
H        4.099704    0.043831    1.332301
H        2.444064    0.643415    1.554955
H        3.327697   -1.811861    0.000059
C        3.034626   -0.241889   -1.329171
H        2.444304    0.643592   -1.554697
H        4.099927    0.044058   -1.331792
H        2.897213   -0.952420   -2.154778
C        1.428868   -2.726881   -0.000303
C        0.029433   -2.657782   -0.000386
H        1.934391   -3.018559    0.915123
H        1.934530   -3.018250   -0.915752
H       -0.506013   -2.869463    0.921081
H       -0.505899   -2.869106   -0.922005

38
Ni-K-t_193, G=-916.244080 a.u., freq(imag)=i240.42
C        2.897567    0.523146   -0.000038
C        1.130341   -1.115454   -0.000038
C        2.020042   -2.188835   -0.000011
C        3.414953   -1.868099   -0.000007
C        3.846924   -0.555049   -0.000022
C        2.859926    1.907811   -0.000056
C        0.676986    1.209666   -0.000077
H        4.159372   -2.660711    0.000011
H        4.905493   -0.319739   -0.000016
H        3.652076    2.639060   -0.000057
N        1.517912    2.289014   -0.000092
N        1.550162    0.176587   -0.000052
C        1.108119    3.687287    0.000047
H        2.001662    4.313919   -0.000811
H        0.516544    3.915885   -0.889756
H        0.518019    3.916198    0.890765
C       -0.158935   -2.803452    0.000002
H       -1.086437   -3.360507    0.000014
C        1.131205   -3.318226    0.000014
H        1.396314   -4.367717    0.000037
N       -0.169573   -1.405586   -0.000031
Ni      -1.181946    0.459113   -0.000035
C       -3.000572   -1.350836    1.317271
C       -3.134645   -0.582851    0.000163
H       -3.205447   -0.688868    2.168354
H       -3.759661   -2.149960    1.346503
H       -2.022602   -1.801883    1.474761
H       -4.162766   -0.221660    0.000222
C       -3.000787   -1.351042   -1.316847
H       -2.022843   -1.802119   -1.474418
H       -3.759889   -2.150161   -1.345842
H       -3.205785   -0.689203   -2.168002
C       -3.065113    1.580911   -0.000037
C       -1.853063    2.301454   -0.000195
H       -3.651433    1.565685    0.914129
H       -3.651553    1.565475   -0.914121
H       -1.526827    2.781349    0.919468
H       -1.526943    2.781090   -0.920037

35
Ni-K-t_194, G=-822.840408 a.u., freq(imag)=i256.43
C       -1.809027    0.974020   -0.000035
C       -2.843137    1.922733   -0.000059
C       -2.219650    3.179389   -0.000001
C       -0.839745    2.940708    0.000055
N       -0.584985    1.608739    0.000036
H       -3.907188    1.721837   -0.000112
H       -2.699939    4.149663    0.000002
H       -0.043032    3.671969    0.000110
C       -1.809180   -0.452748   -0.000067
C       -2.992542   -1.226935   -0.000128
N       -0.576836   -1.048368   -0.000031
C       -2.916563   -2.605055   -0.000149
H       -3.950193   -0.717870   -0.000157
C       -0.534444   -2.395591   -0.000050
C       -1.653153   -3.214339   -0.000107
H       -3.822239   -3.205806   -0.000195
H        0.450929   -2.843050   -0.000018
H       -1.536972   -4.292712   -0.000119
Ni       0.962058    0.469764    0.000045
C        2.308118   -1.629204   -1.341132
C        2.609518   -0.941154    0.000054
H        2.840856   -1.103347   -2.142727
H        2.692311   -2.662051   -1.328084
H        1.257360   -1.663323   -1.627704
H        3.696846   -0.872056    0.000080
C        2.308056   -1.629238    1.341208
H        1.257284   -1.663369    1.627729
H        2.692254   -2.662082    1.328154
H        2.840753   -1.103398    2.142842
C        3.087048    1.140587    0.000084
C        2.053646    2.093943    0.000086
H        3.656862    0.997609   -0.914029
H        3.656840    0.997587    0.914207
H        1.809372    2.615867   -0.921608
H        1.809351    2.615839    0.921790

35
Ni-K-t_195, G=-843.103472 a.u., freq(imag)=i222.70
C        0.186698    3.124812   -0.106943
C        1.387439    3.620428    0.300935
C        2.261766    2.500633    0.418073
C        1.533407    1.388503    0.075397
O        0.251893    1.766453   -0.246295
H       -0.763927    3.577341   -0.342880
H        1.624285    4.656950    0.493745
H        3.295784    2.524148    0.731513
C        1.885449   -0.016083   -0.032439
C        3.241294   -0.389385   -0.063996
N        0.906900   -0.958753   -0.113605
C        3.594290   -1.724298   -0.181639
H        4.003080    0.379860   -0.016057
C        1.266516   -2.258187   -0.245224
C        2.583445   -2.684895   -0.284829
H        4.640252   -2.013515   -0.207008
H        0.451763   -2.970315   -0.311043
H        2.806947   -3.740331   -0.391723
Ni      -0.995159   -0.626235   -0.024135
C       -2.321291   -0.300555   -1.795820
C       -3.006956   -0.172870   -0.419031
H       -2.414574   -1.301806   -2.223134
H       -2.797175    0.414958   -2.477546
H       -1.247731    0.011685   -1.849275
H       -3.955654   -0.700103   -0.501958
C       -3.238916    1.264522    0.043486
H       -2.305732    1.791631    0.258847
H       -3.766891    1.822643   -0.739871
H       -3.859544    1.300393    0.943753
C       -2.677949   -1.292401    1.154681
C       -1.331963   -1.349304    1.688783
H       -3.087209   -2.237976    0.804090
H       -3.398864   -0.704656    1.717596
H       -0.853333   -2.323378    1.777494
H       -1.049835   -0.638821    2.466226

37
Ni-K-t_196, G=-919.300802 a.u., freq(imag)=i217.27
C        4.020552    1.007587    0.032349
C        2.705753    1.496189   -0.009122
C        1.490183    0.763485    0.002364
C        4.450181   -0.314065    0.096973
C        1.254972   -0.613312    0.050323
C        3.682835   -1.484396    0.133319
C        2.295926   -1.641155    0.112064
H        4.800125    1.765547    0.012727
H        5.526646   -0.458540    0.122041
H        4.248101   -2.412926    0.182841
O        0.442390    1.631229   -0.045037
N        0.034231   -1.205775    0.050882
C        0.253657   -2.568215    0.101820
H       -0.587295   -3.249391    0.102875
C        0.963252    2.906816   -0.090027
C        2.311852    2.885166   -0.071480
H        2.974553    3.738587   -0.097285
H        0.232488    3.700013   -0.131907
C        1.593037   -2.876589    0.144496
H        2.032884   -3.863061    0.191710
Ni      -1.705583   -0.459892   -0.035787
C       -3.172389    1.875313    0.660382
C       -3.535792    0.403798    0.459820
H       -3.451011    2.481304   -0.207155
H       -3.715104    2.270928    1.528243
H       -2.102949    2.020034    0.849271
H       -4.605372    0.300355    0.286583
C       -3.198521   -0.489439    1.671290
H       -2.110638   -0.626181    1.891898
H       -3.560349    0.014472    2.576077
H       -3.662152   -1.476987    1.610549
C       -3.316263   -0.105066   -1.407748
C       -1.979240   -0.393697   -1.896948
H       -3.747867    0.842272   -1.723097
H       -4.027203   -0.927844   -1.461095
H       -1.406024    0.413654   -2.351658
H       -1.781219   -1.379195   -2.315702

33
Ni-K-t_197, G=-804.579337 a.u., freq(imag)=i181.14
C       -0.742295    2.771841    0.000433
C       -2.055509    3.111992    0.000953
C       -2.809530    1.894160    0.000892
C       -1.906017    0.862235    0.000312
O       -0.625863    1.389084    0.000046
H        0.181926    3.324920    0.000247
H       -2.449476    4.119429    0.001332
H       -3.884978    1.792628    0.001222
C       -1.968707   -0.567259   -0.000172
C       -3.084306   -1.406831   -0.000478
N       -0.804690   -1.319789   -0.000648
C       -2.589154   -2.725645   -0.001160
H       -4.120054   -1.091035   -0.000304
C       -1.201560   -2.628871   -0.001240
H       -3.166639   -3.641460   -0.001582
H       -0.483550   -3.436495   -0.001660
Ni       0.925631   -0.499931   -0.000111
C        2.216175    1.465989    1.322078
C        2.565187    0.773706   -0.000272
H        2.693823    0.945930    2.159826
H        2.610241    2.494534    1.309002
H        1.147318    1.533536    1.537729
H        3.647961    0.659927   -0.000500
C        2.215623    1.464987   -1.323026
H        1.146663    1.532810   -1.538099
H        2.610098    2.493391   -1.311011
H        2.692582    0.944055   -2.160623
C        2.915318   -1.377075    0.001250
C        1.799346   -2.234419    0.001394
H        3.489738   -1.265528    0.916723
H        3.490396   -1.266873   -0.913970
H        1.493843   -2.721741    0.923724
H        1.494738   -2.722984   -0.920571

23
Ni-L-c_031, G=-1003.469594 a.u.
C        3.349990    0.424072   -0.273967
H        4.309184    0.912126   -0.389350
C        3.167145   -0.877748   -0.415682
H        3.900665   -1.634833   -0.656818
F        1.903502   -1.420671   -0.249802
Cl       2.018883    1.491590    0.122929
Ni       0.356398   -0.228857    0.208392
C       -1.050013   -1.489495    0.309063
C       -1.798550   -0.254847    0.586312
H       -0.853863   -2.182609    1.128822
H       -1.183147   -1.965173   -0.664968
H       -0.989845    0.651169    0.588437
H       -2.131921   -0.170823    1.627433
C       -2.855296    0.228103   -0.429037
H       -2.431398    0.092642   -1.433868
C       -3.193113    1.711368   -0.231059
H       -2.313076    2.352969   -0.366978
H       -3.946993    2.030527   -0.956727
H       -3.599048    1.896384    0.770858
C       -4.104642   -0.659620   -0.298640
H       -4.552807   -0.566670    0.697910
H       -4.857769   -0.353241   -1.031278
H       -3.874797   -1.716471   -0.471973

23
Ni-L-c_032, G=-941.721331 a.u.
C        3.193713    0.571488   -0.277973
H        4.145579    1.079181   -0.418861
C        3.177624   -0.745730   -0.454449
H        3.940682   -1.460464   -0.720531
F        1.935469   -1.417074   -0.270966
S        1.801802    1.545192    0.163337
Ni       0.429105   -0.255593    0.212351
C       -0.987953   -1.550833    0.314390
C       -1.702724   -0.296815    0.595644
H       -0.839587   -2.253622    1.134678
H       -1.164068   -2.025411   -0.652576
H       -0.889192    0.613860    0.625690
H       -2.062127   -0.211753    1.628381
C       -2.739042    0.213427   -0.424430
H       -2.307185    0.068248   -1.424420
C       -3.036083    1.707572   -0.238914
H       -2.131695    2.314803   -0.363009
H       -3.772910    2.051055   -0.973189
H       -3.445082    1.907497    0.760035
C       -4.019938   -0.628790   -0.320650
H       -4.481598   -0.518602    0.669135
H       -4.754114   -0.306617   -1.067593
H       -3.815280   -1.692896   -0.479975

27
Ni-L-c_033, G=-981.367661 a.u.
C        3.132564   -0.134690   -0.573641
H        4.139367    0.169469   -0.843428
C        2.848335   -1.419994   -0.427536
H        3.487513   -2.286079   -0.535591
F        1.556268   -1.807242   -0.088227
S        1.871670    1.121096   -0.458500
C        2.426193    2.071202    1.019559
H        1.689647    2.865194    1.163487
H        2.474400    1.431779    1.901447
H        3.399467    2.517602    0.806430
Ni       0.185885   -0.359561    0.162321
C       -1.313605   -1.447275    0.611458
C       -1.939113   -0.123313    0.625101
H       -1.125931   -1.951968    1.560216
H       -1.537032   -2.115568   -0.222540
H       -1.048717    0.691188    0.397261
H       -2.209097    0.227155    1.628310
C       -2.997464    0.225044   -0.441192
H       -2.639887   -0.173003   -1.401067
C       -3.189507    1.740980   -0.577544
H       -2.262965    2.243975   -0.882647
H       -3.947914    1.963507   -1.334042
H       -3.525047    2.185415    0.367546
C       -4.315040   -0.480540   -0.078203
H       -4.702245   -0.122780    0.883536
H       -5.073243   -0.272406   -0.839687
H       -4.190411   -1.566625   -0.012170

27
Ni-L-c_034, G=-613.332916 a.u.
C        3.087566    0.408678   -0.258645
H        4.033725    0.936834   -0.384135
C        2.994824   -1.064714   -0.400950
H        3.873400   -1.673986   -0.639177
N        1.974416    0.986784    0.019973
O        1.893607   -1.602865   -0.244025
C        1.917493    2.432638    0.190596
H        1.195041    2.835703   -0.527279
H        1.537162    2.645516    1.195574
H        2.891291    2.911737    0.050231
Ni       0.481490   -0.351606    0.171479
C       -0.984273   -1.538165    0.341245
C       -1.670527   -0.258659    0.588661
H       -0.818734   -2.215714    1.179740
H       -1.168080   -2.043845   -0.608597
H       -0.828269    0.612495    0.538597
H       -1.983945   -0.125455    1.630693
C       -2.734686    0.226940   -0.417940
H       -2.338979    0.045731   -1.427311
C       -3.019185    1.726429   -0.262847
H       -2.119642    2.332444   -0.433307
H       -3.774848    2.050830   -0.984644
H       -3.399112    1.956925    0.740002
C       -4.011872   -0.609601   -0.236987
H       -4.435581   -0.469510    0.764931
H       -4.769755   -0.301962   -0.964400
H       -3.821211   -1.678615   -0.378739

31
Ni-L-c_035, G=-919.352846 a.u.
C        3.123670    0.239138   -0.170404
H        4.175270    0.505670   -0.227426
C        2.756812   -1.167549   -0.250569
H        3.545773   -1.903464   -0.421200
N        1.530697   -1.568624   -0.135945
C        2.419125    3.041306    0.110811
H        1.938080    3.647193   -0.664286
H        2.125757    3.446435    1.085769
H        3.504883    3.102639    0.002269
C        1.247366   -2.998713   -0.265287
H        0.770549   -3.359541    0.650174
H        0.552575   -3.154700   -1.095915
H        2.161572   -3.572935   -0.447847
P        1.838976    1.305013   -0.022926
Ni       0.140529   -0.250479    0.169757
C       -1.374625   -1.364411    0.481115
C       -2.002000   -0.032242    0.610953
H       -1.245625   -1.960969    1.384374
H       -1.624494   -1.950195   -0.404949
H       -1.151685    0.797269    0.460910
H       -2.296010    0.203280    1.640610
C       -3.080547    0.377268   -0.416621
H       -2.709327    0.093492   -1.411797
C       -3.328216    1.891218   -0.400069
H       -2.418732    2.455700   -0.642703
H       -4.090986    2.164028   -1.135821
H       -3.683126    2.224001    0.583131
C       -4.372766   -0.405857   -0.135850
H       -4.772967   -0.161292    0.855736
H       -5.138542   -0.150724   -0.875332
H       -4.210211   -1.488252   -0.177873

27
Ni-L-c_036, G=-936.306529 a.u.
C        3.197904   -0.495478   -0.360069
H        4.219580   -0.806712   -0.571925
C        2.899922    0.924294   -0.219518
H        3.702885    1.655705   -0.327664
N        1.684562    1.278886    0.031774
C        1.366939    2.694595    0.178998
H        0.598524    2.958070   -0.556329
H        0.939296    2.853964    1.175267
H        2.242260    3.337999    0.045596
S        2.010499   -1.624515   -0.200634
Ni       0.364258   -0.203006    0.200934
C       -1.031963   -1.473809    0.403126
C       -1.817547   -0.229788    0.604696
H       -0.864445   -2.119005    1.266980
H       -1.203183   -2.027789   -0.522370
H       -1.071791    0.693286    0.546539
H       -2.169207   -0.113912    1.636742
C       -2.910077    0.116034   -0.431643
H       -2.478716   -0.047271   -1.429799
C       -3.345268    1.582792   -0.320290
H       -2.507146    2.271188   -0.490718
H       -4.115603    1.813233   -1.062515
H       -3.765209    1.798028    0.669925
C       -4.101860   -0.837788   -0.253512
H       -4.558426   -0.715231    0.736244
H       -4.871119   -0.626006   -1.002905
H       -3.805136   -1.886458   -0.362218

27
Ni-L-c_037, G=-998.502388 a.u.
C        3.302679   -0.221381   -0.370296
H        4.279257   -0.544291   -0.688989
C        2.775902    1.022016   -0.253167
H        3.473999    1.855734   -0.378259
N        1.478154    1.299335   -0.010382
C        1.130936    2.681838    0.269743
H        0.144110    2.922547   -0.145495
H        1.095109    2.904155    1.349411
H        1.851937    3.379737   -0.182387
Cl       2.116334   -1.555662   -0.162849
Ni       0.343196   -0.231128    0.195874
C       -1.037994   -1.548430    0.376692
C       -1.804556   -0.298668    0.594107
H       -0.904623   -2.207651    1.235316
H       -1.236219   -2.087050   -0.552270
H       -1.046443    0.627443    0.552797
H       -2.167603   -0.182224    1.622893
C       -2.888021    0.082742   -0.434840
H       -2.459102   -0.082064   -1.433285
C       -3.290730    1.559139   -0.319988
H       -2.433404    2.223596   -0.482447
H       -4.055728    1.814641   -1.061623
H       -3.704751    1.778833    0.672800
C       -4.106263   -0.838823   -0.272774
H       -4.565422   -0.709307    0.715986
H       -4.868527   -0.609395   -1.026022
H       -3.828552   -1.892820   -0.378650

27
Ni-L-c_038, G=-638.124998 a.u.
C        3.179035   -0.826666   -0.371073
H        3.974607   -1.444354   -0.749258
C        2.976860    0.504870   -0.295430
H        3.842201    1.159221   -0.430360
N        1.754736    1.041230   -0.063101
C        1.687242    2.446074    0.283135
H        0.724933    2.868564   -0.030980
H        1.788813    2.634138    1.366679
H        2.477046    3.024906   -0.221600
F        1.964707   -1.587101   -0.189283
Ni       0.479462   -0.363511    0.163685
C       -0.980166   -1.588875    0.338426
C       -1.650974   -0.297291    0.590288
H       -0.866667   -2.271681    1.181516
H       -1.218146   -2.094075   -0.600107
H       -0.817093    0.580907    0.556180
H       -1.986016   -0.165759    1.626722
C       -2.708587    0.195384   -0.416866
H       -2.309051    0.008148   -1.423402
C       -2.978209    1.699671   -0.276487
H       -2.068068    2.288232   -0.444350
H       -3.728499    2.031656   -1.002675
H       -3.356891    1.940859    0.725399
C       -4.000109   -0.619351   -0.248666
H       -4.432816   -0.464804    0.748391
H       -4.749592   -0.313602   -0.987503
H       -3.815742   -1.691639   -0.372541

35
Ni-L-c_039, G=-672.816578 a.u.
C       -2.863547    0.664843   -0.339178
H       -3.798671    1.201946   -0.522821
C       -2.873198   -0.688639   -0.236580
H       -3.742733   -1.325029   -0.370719
N       -1.721372    1.386220   -0.244267
N       -1.584055   -1.326205    0.017242
C       -1.779602    2.827892   -0.181166
H       -0.976333    3.278028   -0.777502
H       -2.736550    3.196426   -0.581738
H       -1.680752    3.218697    0.845806
C       -1.218150   -2.231531   -1.097827
H       -0.242074   -2.693665   -0.909017
H       -1.966455   -3.030603   -1.214563
H       -1.173162   -1.652955   -2.022460
C       -1.614696   -2.085479    1.290179
H       -2.376422   -2.879446    1.253281
H       -0.638973   -2.547009    1.482327
H       -1.859892   -1.400886    2.104504
Ni      -0.293543    0.276837    0.152343
C        1.128312    1.496112    0.379868
C        1.882190    0.218363    0.603969
H        1.025666    2.156843    1.242643
H        1.384924    2.043637   -0.530678
H        1.134176   -0.678633    0.508409
H        2.217890    0.095940    1.642129
C        3.015828   -0.128747   -0.382873
H        2.628746    0.049419   -1.396533
C        3.432400   -1.602379   -0.278694
H        2.589713   -2.274018   -0.486585
H        4.229553   -1.839055   -0.992686
H        3.807628   -1.835873    0.726441
C        4.216142    0.801907   -0.156115
H        4.638447    0.656398    0.846971
H        5.010509    0.600112   -0.884053
H        3.927879    1.854157   -0.249063

31
Ni-L-c_040, G=-653.385960 a.u.
C       -3.109269   -0.190668    0.174904
H       -4.093852   -0.625504    0.264936
C       -2.721588    1.102608    0.220128
H       -3.477443    1.879591    0.359217
N       -1.411106    1.448791    0.112985
C       -1.100868    2.846812   -0.098572
H       -0.089263    3.071840    0.261630
H       -1.144716    3.154073   -1.159671
H       -1.794120    3.501230    0.454546
O       -2.054874   -1.107460   -0.137958
C       -2.148408   -2.355578    0.561460
H       -3.119563   -2.812483    0.337225
H       -1.347241   -2.995351    0.192579
H       -2.054456   -2.203696    1.642692
Ni      -0.383061   -0.118952   -0.242378
C        0.939665   -1.488680   -0.484229
C        1.763677   -0.259727   -0.616872
H        0.807825   -2.090530   -1.385183
H        1.128644   -2.094665    0.406126
H        1.054050    0.697258   -0.502603
H        2.133108   -0.088579   -1.635964
C        2.866635    0.000049    0.429256
H        2.434317   -0.218217    1.416071
C        3.332201    1.462533    0.420291
H        2.503862    2.148611    0.634810
H        4.109213    1.631342    1.174418
H        3.752864    1.736185   -0.556268
C        4.043873   -0.958080    0.193709
H        4.506283   -0.775090   -0.785139
H        4.817266   -0.818979    0.957888
H        3.720154   -2.003861    0.221581

35
Ni-L-c_041, G=-959.461322 a.u.
C       -2.239540    1.840214    0.251266
H       -2.756040    2.798949    0.384360
C       -2.974677    0.669176    0.359312
H       -4.037534    0.673878    0.575035
N       -0.927907    1.883938   -0.006505
C       -0.276745    3.175286   -0.110559
H        0.159181    3.331459   -1.109421
H       -0.980884    4.001031    0.072493
H        0.541847    3.275407    0.618505
C       -2.670546   -1.808576   -1.263656
H       -2.063869   -2.710277   -1.399776
H       -3.704862   -2.103558   -1.051564
H       -2.653193   -1.227726   -2.189772
C       -2.124332   -1.919806    1.556529
H       -3.167563   -2.211795    1.724578
H       -1.525656   -2.821187    1.386968
H       -1.752977   -1.411830    2.450639
P       -1.992600   -0.771424    0.111224
Ni      -0.067228    0.161429   -0.231388
C        1.034176   -1.369121   -0.479860
C        2.089995   -0.304931   -0.638112
H        0.829793   -1.965692   -1.371978
H        1.149459   -2.002957    0.404190
H        1.597821    0.745502   -0.548404
H        2.491082   -0.259933   -1.659141
C        3.231896   -0.282478    0.399703
H        2.768845   -0.376281    1.392977
C        4.010585    1.039617    0.357485
H        3.355242    1.897136    0.553657
H        4.809793    1.051260    1.107583
H        4.476424    1.190515   -0.625319
C        4.168296   -1.481447    0.190779
H        4.658836   -1.425730   -0.790058
H        4.954200   -1.502460    0.954819
H        3.622160   -2.429545    0.238347

31
Ni-L-c_042, G=-976.395954 a.u.
C       -3.177388    0.096284    0.071909
H       -4.244067   -0.084340    0.049931
C       -2.603076    1.344129    0.138391
H       -3.262353    2.203565    0.306134
N       -1.292868    1.579044   -0.008473
C       -0.803255    2.932698    0.168667
H       -0.195317    3.038923    1.081417
H       -0.172960    3.240003   -0.678221
H       -1.629372    3.655690    0.242633
S       -2.081939   -1.232512   -0.288963
C       -1.875450   -2.114123    1.325747
H       -2.823111   -2.598035    1.575131
H       -1.097277   -2.872621    1.202484
H       -1.600002   -1.405779    2.108745
Ni      -0.242149    0.003006   -0.359397
C        1.055673   -1.348798   -0.722876
C        1.939057   -0.145192   -0.671165
H        0.945629   -1.831866   -1.694772
H        1.192351   -2.071714    0.086173
H        1.274951    0.809987   -0.473284
H        2.366193    0.116038   -1.647794
C        3.009689   -0.083736    0.438161
H        2.523260   -0.389433    1.375828
C        3.557709    1.338035    0.622306
H        2.760960    2.044655    0.884753
H        4.308568    1.369615    1.419958
H        4.036634    1.697280   -0.298014
C        4.140173   -1.078093    0.135116
H        4.655709   -0.809899   -0.796379
H        4.885105   -1.078332    0.939202
H        3.757568   -2.098233    0.024377

31
Ni-L-c_043, G=-1038.168414 a.u.
C        3.131962   -0.646719   -0.389056
H        4.097408   -1.087602   -0.601358
C        2.874711    0.645952   -0.245078
H        3.688778    1.364362   -0.343354
N        1.558446    1.181964    0.039503
C        1.176045    2.114773   -1.069308
H        0.197988    2.546601   -0.846605
H        1.909343    2.925491   -1.166627
H        1.124323    1.560297   -2.008411
C        1.622047    1.937131    1.332793
H        0.641521    2.372754    1.536463
H        1.891374    1.252634    2.139618
H        2.365218    2.742746    1.277151
Cl       1.833143   -1.835555   -0.235384
Ni       0.196990   -0.347813    0.186925
C       -1.257327   -1.568497    0.384854
C       -1.959348   -0.290122    0.601314
H       -1.107123   -2.224168    1.243333
H       -1.457040   -2.099234   -0.547996
H       -1.137638    0.591240    0.520704
H       -2.272867   -0.137511    1.640724
C       -3.040983    0.146041   -0.409723
H       -2.647669   -0.050459   -1.417212
C       -3.359482    1.641784   -0.288811
H       -2.475659    2.264924   -0.480003
H       -4.127117    1.931895   -1.012598
H       -3.737707    1.887790    0.711016
C       -4.298937   -0.712788   -0.201099
H       -4.719919   -0.557421    0.799733
H       -5.067578   -0.439604   -0.931019
H       -4.086050   -1.780611   -0.317790

31
Ni-L-c_044, G=-677.798728 a.u.
C        2.916825   -1.193045   -0.470531
H        3.686221   -1.909273   -0.721395
C        2.986444    0.117517   -0.308357
H        3.935933    0.636002   -0.429831
N        1.810689    0.894219    0.032882
C        1.565118    1.909137   -1.039144
H        0.683384    2.496185   -0.773006
H        2.425248    2.583157   -1.141670
H        1.390448    1.400520   -1.989291
C        2.041554    1.585822    1.340273
H        1.157544    2.178129    1.586446
H        2.209803    0.841696    2.121259
H        2.912225    2.251333    1.280012
F        1.680017   -1.808323   -0.303935
Ni       0.281936   -0.464868    0.161116
C       -1.231259   -1.604910    0.320479
C       -1.856255   -0.305577    0.595346
H       -1.092370   -2.302537    1.147681
H       -1.448435   -2.083455   -0.636703
H       -0.962785    0.531721    0.549995
H       -2.148704   -0.167538    1.642833
C       -2.898977    0.256436   -0.391729
H       -2.524971    0.068222   -1.407974
C       -3.098490    1.766862   -0.211715
H       -2.169256    2.325491   -0.385748
H       -3.843966    2.143129   -0.918732
H       -3.452428    2.003302    0.799231
C       -4.219429   -0.510183   -0.207952
H       -4.624168   -0.361744    0.800543
H       -4.966206   -0.149270   -0.922280
H       -4.089885   -1.585742   -0.367399

31
Ni-L-c_045, G=-653.423810 a.u.
C        2.760101   -1.253583   -0.461043
H        3.578470   -1.932068   -0.723992
C        2.987089    0.071294   -0.327353
H        3.949263    0.559134   -0.460481
O        1.583510   -1.821863   -0.293698
N        1.836473    0.897434    0.025638
C        1.568692    1.905185   -1.027281
H        1.386413    1.391185   -1.973063
H        0.689629    2.503296   -0.761968
H        2.428546    2.581292   -1.151110
C        2.052418    1.574751    1.326261
H        2.222275    0.819423    2.096003
H        2.928888    2.239228    1.281556
H        1.173006    2.172774    1.590385
Ni       0.349739   -0.520936    0.139546
C       -1.193055   -1.594228    0.311924
C       -1.795841   -0.259162    0.600995
H       -1.126584   -2.302508    1.138082
H       -1.478408   -2.065985   -0.630286
H       -0.938447    0.553710    0.558145
H       -2.118646   -0.145715    1.644157
C       -2.863938    0.278469   -0.372488
H       -2.489332    0.106454   -1.391707
C       -3.096765    1.784760   -0.191655
H       -2.175711    2.357576   -0.359226
H       -3.850200    2.154523   -0.896326
H       -3.452442    2.010010    0.822353
C       -4.171762   -0.508338   -0.201604
H       -4.584514   -0.365532    0.805746
H       -4.926443   -0.171186   -0.921462
H       -4.013488   -1.581433   -0.350506

35
Ni-L-c_046, G=-693.074021 a.u.
C        2.916208   -0.543163   -0.406361
H        3.840642   -1.062634   -0.633014
C        2.790628    0.772221   -0.265236
H        3.639140    1.442511   -0.380237
O        1.786633   -1.339030   -0.303552
N        1.491323    1.347668    0.032239
C        1.095591    2.277572   -1.068468
H        1.035917    1.724055   -2.007655
H        0.119112    2.710287   -0.837956
H        1.827997    3.088472   -1.174131
C        2.010132   -2.758807   -0.089965
H        2.723346   -3.117506   -0.836060
H        2.387001   -2.924853    0.922463
H        1.047387   -3.244371   -0.228813
C        1.561412    2.096449    1.323350
H        0.583888    2.535414    1.536777
H        1.835164    1.410061    2.127129
H        2.307582    2.899648    1.266221
Ni       0.234161   -0.262409    0.158189
C       -1.144139   -1.559008    0.347014
C       -1.910820   -0.322534    0.596188
H       -0.970572   -2.225086    1.193752
H       -1.339735   -2.081943   -0.591852
H       -1.134693    0.602360    0.526927
H       -2.221744   -0.204832    1.640876
C       -3.024017    0.080316   -0.393273
H       -2.633921   -0.078155   -1.408743
C       -3.412463    1.556809   -0.241484
H       -2.561514    2.224461   -0.430754
H       -4.201670    1.822992   -0.951273
H       -3.790017    1.766404    0.766939
C       -4.237147   -0.841289   -0.187883
H       -4.654117   -0.723912    0.819861
H       -5.026286   -0.593372   -0.904932
H       -3.974039   -1.895368   -0.325376

39
Ni-L-c_047, G=-999.129038 a.u.
C       -2.733118   -0.897811    0.369298
H       -3.565374   -1.573126    0.573250
C       -2.884204    0.425176    0.316693
H       -3.868631    0.859375    0.481552
N       -1.453372   -1.582279    0.163412
P       -1.416848    1.440183   -0.031379
C       -1.159435   -2.368416    1.405514
H       -1.995872   -3.040007    1.638707
H       -0.258232   -2.960766    1.247466
H       -1.005633   -1.682030    2.240018
C       -1.630121   -2.529789   -0.984736
H       -0.721581   -3.120129   -1.102716
H       -2.475959   -3.203569   -0.796028
H       -1.819027   -1.961411   -1.897100
C       -1.327025    2.652798    1.356175
H       -0.496839    3.343924    1.178278
H       -2.253681    3.230248    1.437565
H       -1.145374    2.130545    2.299634
C       -1.877312    2.476542   -1.486433
H       -2.780638    3.061821   -1.285954
H       -1.056000    3.163690   -1.714050
H       -2.047420    1.841185   -2.360083
Ni       0.036861   -0.301687   -0.215005
C        1.527281   -1.502647   -0.445107
C        2.183711   -0.197948   -0.642435
H        1.420223   -2.147069   -1.317836
H        1.776265   -2.042969    0.469809
H        1.344163    0.669501   -0.548034
H        2.489637   -0.018621   -1.679981
C        3.257487    0.255764    0.369845
H        2.876179    0.028211    1.375781
C        3.523974    1.763974    0.278209
H        2.618924    2.350253    0.483412
H        4.284467    2.066788    1.004723
H        3.889578    2.041683   -0.718197
C        4.544421   -0.553317    0.142940
H        4.955391   -0.364847   -0.856551
H        5.307075   -0.268172    0.874895
H        4.368625   -1.630010    0.238611

31
Ni-L-c_048, G=-976.412044 a.u.
C        3.068885   -0.739235   -0.401815
H        4.052363   -1.149072   -0.626592
C        2.926515    0.586436   -0.273349
H        3.748306    1.294366   -0.381587
N        1.622088    1.167176    0.029141
C        1.230898    2.096446   -1.061089
H        0.258381    2.545637   -0.835588
H        1.972081    2.901880   -1.176744
H        1.163741    1.537323   -1.996373
C        1.695954    1.903602    1.316960
H        0.723681    2.352101    1.544856
H        1.966881    1.203784    2.109857
H        2.450710    2.703319    1.270231
S        1.751878   -1.887618   -0.228554
Ni       0.257640   -0.361962    0.180430
C       -1.223792   -1.517801    0.385990
C       -1.939447   -0.216474    0.612695
H       -1.147134   -2.186040    1.244406
H       -1.485332   -2.049630   -0.531198
H       -1.164929    0.653524    0.546376
H       -2.293704   -0.102293    1.645663
C       -3.042137    0.171046   -0.393953
H       -2.637178   -0.002832   -1.401375
C       -3.424182    1.653010   -0.277301
H       -2.561382    2.307002   -0.458168
H       -4.200174    1.919393   -1.003947
H       -3.814439    1.881999    0.723088
C       -4.270703   -0.731449   -0.207920
H       -4.712601   -0.588278    0.786972
H       -5.042086   -0.499570   -0.951384
H       -4.007721   -1.789502   -0.308968

35
Ni-L-c_049, G=-1016.067573 a.u.
C        3.032320   -0.027714   -0.444738
H        4.072800   -0.266501   -0.644897
C        2.627231    1.209996   -0.167060
H        3.335469    2.038120   -0.120894
N        1.235581    1.547582    0.079010
C        0.761075    2.462012   -1.007897
H       -0.277975    2.736254   -0.811301
H        1.369541    3.374968   -1.044663
H        0.825552    1.947617   -1.968603
C        1.141608    2.248326    1.397017
H        0.103277    2.537673    1.573470
H        1.470261    1.574706    2.191117
H        1.767990    3.150061    1.405961
S        1.834193   -1.338026   -0.637404
C        2.364692   -2.529050    0.660257
H        2.362642   -2.062603    1.645765
H        1.654315   -3.357720    0.628593
H        3.361010   -2.897565    0.405822
Ni       0.116152   -0.172698    0.088976
C       -1.170133   -1.568321    0.195374
C       -2.027306   -0.414160    0.576015
H       -0.943280   -2.297617    0.974701
H       -1.370099   -2.027212   -0.774723
H       -1.350905    0.561755    0.587382
H       -2.332403   -0.440228    1.628922
C       -3.199696   -0.037639   -0.355939
H       -2.818239   -0.056723   -1.387065
C       -3.727695    1.371254   -0.055915
H       -2.949782    2.135215   -0.187468
H       -4.554059    1.626049   -0.726671
H       -4.102184    1.443846    0.972680
C       -4.312878   -1.089511   -0.230256
H       -4.719458   -1.110839    0.788397
H       -5.136667   -0.854757   -0.911961
H       -3.951528   -2.094774   -0.471645

27
Ni-L-c_050, G=-899.932493 a.u.
C        2.604396   -1.650001   -0.385654
H        3.243593   -2.512560   -0.608620
C        3.187754   -0.322131   -0.307038
H        4.255091   -0.192875   -0.461322
O        1.386628   -1.870969   -0.210869
P        2.059956    0.882014    0.023601
C        2.856333    2.526959    0.116653
H        3.931779    2.466662   -0.065853
H        2.392071    3.191445   -0.621352
H        2.672970    2.955814    1.108901
Ni       0.173195   -0.424573    0.189690
C       -1.394718   -1.488751    0.361799
C       -1.968244   -0.155763    0.598203
H       -1.265715   -2.170838    1.202382
H       -1.592125   -1.980511   -0.592050
H       -1.058763    0.644903    0.554978
H       -2.277232    0.004613    1.637873
C       -2.979957    0.410991   -0.421115
H       -2.587231    0.198998   -1.425635
C       -3.145960    1.928338   -0.267683
H       -2.199306    2.460991   -0.425991
H       -3.864749    2.310968   -0.998576
H       -3.519552    2.187651    0.730502
C       -4.321288   -0.321824   -0.256109
H       -4.743626   -0.150301    0.741490
H       -5.044310    0.046211   -0.990905
H       -4.214612   -1.402482   -0.398543

23
Ni-L-c_051, G=-916.873252 a.u.
C        3.022066   -0.960920   -0.402784
H        3.838960   -1.647741   -0.650623
C        3.286526    0.486419   -0.249884
H        4.300806    0.859986   -0.381829
O        1.878990   -1.410594   -0.253680
S        2.045632    1.490604    0.113191
Ni       0.438807   -0.223071    0.186754
C       -0.980779   -1.484765    0.304223
C       -1.721986   -0.247504    0.588278
H       -0.768166   -2.177728    1.119105
H       -1.112813   -1.959590   -0.669738
H       -0.918906    0.662423    0.581525
H       -2.046714   -0.166093    1.632300
C       -2.793206    0.230986   -0.415892
H       -2.376230    0.105646   -1.425152
C       -3.142335    1.710009   -0.206173
H       -2.268512    2.360255   -0.341090
H       -3.902643    2.028172   -0.925648
H       -3.544754    1.884301    0.799103
C       -4.034044   -0.667441   -0.283276
H       -4.474629   -0.585812    0.717700
H       -4.795927   -0.362483   -1.007448
H       -3.796535   -1.720973   -0.465863

23
Ni-L-c_052, G=-979.117701 a.u.
C        3.314799    0.375552   -0.303411
H        4.278339    0.840265   -0.436338
C        2.972371   -0.923918   -0.411409
H        3.770069   -1.628597   -0.671427
O        1.786700   -1.456959   -0.241692
Cl       2.003297    1.515114    0.122038
Ni       0.440646   -0.281504    0.192000
C       -0.991496   -1.483434    0.308887
C       -1.720912   -0.213321    0.598366
H       -0.858968   -2.191135    1.127066
H       -1.190985   -1.963947   -0.650110
H       -0.939766    0.669195    0.608773
H       -2.087557   -0.155048    1.630986
C       -2.792903    0.246705   -0.410136
H       -2.363906    0.128518   -1.415223
C       -3.161006    1.723394   -0.212446
H       -2.287412    2.375756   -0.333996
H       -3.915778    2.039268   -0.941062
H       -3.574486    1.896381    0.789671
C       -4.031392   -0.655412   -0.303447
H       -4.492430   -0.570903    0.689258
H       -4.784693   -0.368373   -1.045686
H       -3.776916   -1.707933   -0.467447

23
Ni-L-c_053, G=-618.743870 a.u.
C        3.197877    0.898439   -0.196292
H        3.979927    1.636945   -0.246972
C        3.169765   -0.425619   -0.400738
H        4.093395   -0.937810   -0.682691
O        2.089874   -1.181339   -0.286811
F        1.943181    1.466560    0.166831
Ni       0.647867   -0.154798    0.185948
C       -0.718648   -1.421295    0.262524
C       -1.518952   -0.198824    0.598341
H       -0.562010   -2.152868    1.055681
H       -0.907494   -1.880475   -0.709532
H       -0.791212    0.718084    0.639821
H       -1.890152   -0.201922    1.631052
C       -2.618470    0.231242   -0.393444
H       -2.184249    0.176400   -1.401861
C       -3.074878    1.674797   -0.142058
H       -2.241820    2.382453   -0.236434
H       -3.847093    1.972146   -0.860219
H       -3.498177    1.785071    0.864819
C       -3.800199   -0.747108   -0.321922
H       -4.265808   -0.725559    0.672038
H       -4.569310   -0.480265   -1.055471
H       -3.482841   -1.775967   -0.522223

27
Ni-L-c_054, G=-634.002277 a.u.
C        2.997660   -0.914252   -0.316467
H        3.883109   -1.519789   -0.527366
C        3.131049    0.387239   -0.001840
H        4.040105    0.958839    0.133751
O        1.834663   -1.543337   -0.376641
O        1.921060    1.049311    0.350176
C        1.765946    2.330302   -0.271175
H        2.597651    2.982185    0.021410
H        1.742889    2.235418   -1.363066
H        0.828962    2.756997    0.094970
Ni       0.502437   -0.405579    0.172311
C       -0.971257   -1.563023    0.153004
C       -1.669723   -0.310527    0.584605
H       -0.884773   -2.364314    0.887363
H       -1.199541   -1.929386   -0.849714
H       -0.870063    0.544440    0.678028
H       -2.031504   -0.355821    1.619843
C       -2.742215    0.274854   -0.355922
H       -2.325554    0.258402   -1.373214
C       -3.083009    1.727688    0.003049
H       -2.198368    2.374750   -0.053996
H       -3.837026    2.135417   -0.679613
H       -3.485029    1.798493    1.022125
C       -3.997219   -0.610145   -0.335374
H       -4.449240   -0.623615    0.665040
H       -4.750823   -0.233135   -1.036195
H       -3.762190   -1.643289   -0.611644

31
Ni-L-c_055, G=-940.061197 a.u.
C        2.390643   -1.794321   -0.487639
H        2.990874   -2.675848   -0.749193
C        2.992836   -0.566589   -0.408463
H        4.055013   -0.444758   -0.599054
O        1.129697   -2.062578   -0.281074
C        2.004403    2.074321   -1.265212
H        1.671473    1.671769   -2.226198
H        1.367615    2.926537   -1.002714
H        3.037039    2.426166   -1.370267
C        2.548526    1.620740    1.517699
H        2.569135    0.923532    2.360213
H        3.566174    1.985948    1.338312
H        1.910702    2.471359    1.782791
P        1.879336    0.748288    0.024851
Ni       0.039299   -0.615359    0.168046
C       -1.600896   -1.581280    0.328482
C       -2.066260   -0.206874    0.616317
H       -1.566600   -2.296044    1.149799
H       -1.889805   -2.022072   -0.626395
H       -1.118804    0.534543    0.592204
H       -2.378387   -0.058975    1.658024
C       -3.052697    0.452373   -0.368558
H       -2.685317    0.242622   -1.383203
C       -3.115429    1.974591   -0.183181
H       -2.132684    2.438347   -0.333800
H       -3.811509    2.428789   -0.897319
H       -3.459687    2.234863    0.826389
C       -4.443198   -0.182516   -0.218685
H       -4.849129   -0.001408    0.785243
H       -5.145985    0.243905   -0.943753
H       -4.405683   -1.265583   -0.375103

27
Ni-L-c_056, G=-957.003910 a.u.
C       -3.200029    0.009322    0.024777
H       -4.237192    0.316895   -0.026916
C       -2.802157   -1.238535    0.400553
H       -3.564716   -1.961014    0.716877
O       -1.579526   -1.696209    0.422806
S       -1.950375    1.110645   -0.564006
C       -1.686469    2.272651    0.846961
H       -1.459883    1.717379    1.759038
H       -0.852795    2.932251    0.587465
H       -2.589046    2.872043    0.988256
Ni      -0.302281   -0.515259   -0.208680
C        1.217107   -1.623747   -0.032046
C        1.864984   -0.395918   -0.567149
H        1.159099   -2.494765   -0.684381
H        1.412979   -1.876449    1.011187
H        1.022541    0.415807   -0.770697
H        2.252854   -0.520119   -1.586138
C        2.875110    0.342566    0.334080
H        2.430453    0.403339    1.337756
C        3.144791    1.769564   -0.162447
H        2.224408    2.366097   -0.193672
H        3.854408    2.285978    0.493609
H        3.573110    1.760970   -1.173133
C        4.177081   -0.466256    0.432249
H        4.656069   -0.556094   -0.551474
H        4.889327    0.023914    1.105747
H        3.991944   -1.477516    0.809276

27
Ni-L-c_057, G=-1018.748772 a.u.
C        3.250979   -0.396238   -0.390964
H        4.233474   -0.783035   -0.619988
C        2.926532    0.886050   -0.265070
H        3.657702    1.679336   -0.381936
O        1.636781    1.276420    0.004356
C        1.449473    2.697140    0.273954
H        1.836987    3.276477   -0.567200
H        0.376250    2.849003    0.369674
H        1.958208    2.960939    1.203983
Cl       2.006712   -1.633069   -0.187768
Ni       0.277631   -0.233968    0.209639
C       -1.125411   -1.491183    0.419701
C       -1.883664   -0.235507    0.596987
H       -0.953497   -2.118479    1.295395
H       -1.286912   -2.050932   -0.503588
H       -1.097746    0.668313    0.521404
H       -2.225747   -0.079833    1.626922
C       -2.957673    0.134382   -0.447908
H       -2.535565   -0.074819   -1.440899
C       -3.327595    1.621263   -0.374580
H       -2.461005    2.266780   -0.569999
H       -4.090778    1.864513   -1.119900
H       -3.732384    1.882402    0.610870
C       -4.188793   -0.762780   -0.240133
H       -4.637427   -0.593983    0.746353
H       -4.949672   -0.537945   -0.994140
H       -3.936994   -1.825574   -0.321544

27
Ni-L-c_058, G=-658.375663 a.u.
C        3.121474   -0.948408   -0.388656
H        3.930645   -1.624989   -0.614182
C        3.123117    0.361703   -0.187546
H        4.019224    0.969301   -0.238663
O        1.938729    0.986123    0.134326
C        1.937317    2.440052    0.067706
H        2.050787    2.760209   -0.970820
H        0.975872    2.759101    0.465892
H        2.747360    2.827260    0.690341
F        1.887341   -1.596285   -0.283641
Ni       0.404405   -0.358628    0.188954
C       -1.056247   -1.550219    0.291490
C       -1.746934   -0.283349    0.584099
H       -0.898940   -2.259647    1.105538
H       -1.231781   -2.015402   -0.680816
H       -0.897572    0.584422    0.578998
H       -2.067995   -0.189943    1.628128
C       -2.795147    0.248764   -0.414178
H       -2.391627    0.099374   -1.425441
C       -3.066948    1.744380   -0.207739
H       -2.160994    2.347450   -0.353187
H       -3.815248    2.100325   -0.922145
H       -3.450668    1.943539    0.800293
C       -4.081160   -0.582638   -0.272108
H       -4.512769   -0.473298    0.730161
H       -4.829229   -0.242435   -0.995069
H       -3.899137   -1.647816   -0.449982

35
Ni-L-c_059, G=-979.708821 a.u.
C       -2.694174    1.247501   -0.421385
H       -3.417828    2.027226   -0.640790
C       -2.975098   -0.054434   -0.342093
H       -3.996972   -0.381944   -0.514042
O       -1.401663    1.724489   -0.244470
C       -1.621250   -2.441133   -1.323657
H       -1.388666   -1.952925   -2.274057
H       -0.856441   -3.198773   -1.124986
H       -2.594816   -2.935632   -1.402392
C       -1.285643    3.173248   -0.155930
H       -1.817913    3.624176   -0.996817
H       -1.699408    3.514262    0.796394
H       -0.226293    3.404375   -0.219000
C       -2.168242   -2.149796    1.517700
H       -1.413910   -2.903633    1.764979
H       -2.279918   -1.476985    2.372438
H       -3.121982   -2.653246    1.329449
P       -1.619044   -1.197974    0.037602
Ni       0.008978    0.403036    0.193641
C        1.565522    1.525092    0.390090
C        2.141801    0.198226    0.615090
H        1.463549    2.193366    1.245849
H        1.806189    2.025019   -0.550221
H        1.226476   -0.621881    0.547595
H        2.432288    0.014327    1.656007
C        3.163514   -0.363367   -0.395028
H        2.791669   -0.128602   -1.402431
C        3.312454   -1.885199   -0.269237
H        2.363425   -2.404011   -0.455847
H        4.041344   -2.261391   -0.993616
H        3.663898   -2.167920    0.730772
C        4.510853    0.349505   -0.193630
H        4.913589    0.154199    0.807778
H        5.242777   -0.012931   -0.922617
H        4.418100    1.433767   -0.316203

27
Ni-L-c_060, G=-956.993970 a.u.
C        3.227321   -0.415530   -0.231443
H        4.251771   -0.752022   -0.369551
C        3.000215    0.876851    0.015477
H        3.743035    1.662090    0.108203
O        1.680553    1.293461    0.281079
C        1.369103    2.601113   -0.217634
H        1.400240    2.617055   -1.312669
H        0.366939    2.848442    0.136421
H        2.084713    3.327911    0.184027
S        1.956466   -1.632549   -0.314779
Ni       0.363633   -0.253077    0.214206
C       -1.056193   -1.479005    0.293969
C       -1.846516   -0.238320    0.615002
H       -0.952952   -2.210402    1.096214
H       -1.274927   -1.946389   -0.668392
H       -1.120843    0.668274    0.645954
H       -2.227090   -0.237354    1.644661
C       -2.948188    0.173182   -0.382920
H       -2.513515    0.109371   -1.390914
C       -3.414161    1.616739   -0.149280
H       -2.585336    2.328982   -0.251994
H       -4.188573    1.903027   -0.869924
H       -3.836677    1.736920    0.856853
C       -4.127916   -0.807019   -0.304984
H       -4.597110   -0.774638    0.687109
H       -4.895656   -0.553094   -1.044888
H       -3.805604   -1.836996   -0.490155

31
Ni-L-c_061, G=-996.649613 a.u.
C       -3.135646    0.022219    0.132960
H       -4.181541   -0.236969    0.252394
C       -2.710877    1.281927    0.241295
H       -3.364820    2.120770    0.460040
O       -1.378634    1.595171    0.093805
C       -1.057535    3.012283    0.024411
H       -1.485347    3.523045    0.890498
H        0.028429    3.080501    0.051972
H       -1.443824    3.430799   -0.908155
S       -1.999794   -1.267286   -0.343017
C       -1.959192   -2.320414    1.168020
H       -2.951031   -2.755113    1.309513
H       -1.239275   -3.118250    0.973064
H       -1.662099   -1.739756    2.041589
Ni      -0.181286   -0.005591   -0.326915
C        1.125970   -1.315003   -0.694922
C        2.004612   -0.112758   -0.643828
H        0.972847   -1.787628   -1.665735
H        1.234841   -2.033265    0.120883
H        1.324217    0.829560   -0.433986
H        2.406692    0.158068   -1.627180
C        3.080354   -0.047325    0.462542
H        2.603164   -0.359697    1.402696
C        3.618490    1.378461    0.638688
H        2.823311    2.081825    0.919187
H        4.377110    1.410407    1.426781
H        4.085167    1.743338   -0.284560
C        4.210442   -1.036363    0.136711
H        4.711519   -0.765060   -0.800556
H        4.963798   -1.027054    0.930868
H        3.838905   -2.061933    0.036886

27
Ni-L-c_062, G=-1222.906388 a.u.
C        2.989063   -1.193898   -0.335268
H        3.853895   -1.831691   -0.520459
C        3.194222    0.217490   -0.247818
H        4.200877    0.612913   -0.360154
S        1.523680   -1.981347   -0.178735
P        1.821507    1.170540    0.019939
C        2.280369    2.939517    0.117337
H        3.351725    3.088074   -0.037667
H        1.717824    3.500315   -0.638217
H        1.993908    3.330875    1.100863
Ni       0.099160   -0.281999    0.201161
C       -1.408399   -1.434966    0.423788
C       -2.069036   -0.123759    0.613857
H       -1.272824   -2.080960    1.291815
H       -1.610212   -1.976439   -0.502282
H       -1.242178    0.733807    0.554407
H       -2.407260    0.031260    1.645387
C       -3.120094    0.316490   -0.430234
H       -2.700127    0.109437   -1.425041
C       -3.417555    1.817770   -0.326674
H       -2.518341    2.424488   -0.494613
H       -4.159356    2.114651   -1.074336
H       -3.821746    2.074690    0.660151
C       -4.395961   -0.522152   -0.254554
H       -4.843196   -0.354729    0.732879
H       -5.139082   -0.241953   -1.007841
H       -4.197532   -1.594261   -0.359326

31
Ni-L-c_063, G=-1324.805587 a.u.
C        2.953905   -1.306162   -0.434319
H        3.742075   -2.018209   -0.650279
C        3.062579    0.012734   -0.324831
H        4.052430    0.446008   -0.465943
P        1.625462    1.081676    0.047136
C        1.629327    2.326120   -1.312874
H        0.840025    3.061236   -1.125753
H        2.589957    2.847747   -1.369789
H        1.427012    1.836411   -2.269471
C        2.148584    2.035124    1.535559
H        1.370909    2.764836    1.782885
H        2.273432    1.360506    2.387112
H        3.087672    2.567823    1.355410
Cl       1.391392   -2.145701   -0.226394
Ni      -0.059837   -0.450696    0.210564
C       -1.632889   -1.560496    0.407627
C       -2.197254   -0.226473    0.616836
H       -1.520793   -2.221376    1.267177
H       -1.856410   -2.069550   -0.531122
H       -1.277494    0.585623    0.553340
H       -2.495866   -0.035237    1.654216
C       -3.205291    0.331397   -0.409728
H       -2.823399    0.086721   -1.410922
C       -3.347721    1.854636   -0.296410
H       -2.394059    2.367609   -0.476177
H       -4.066526    2.228858   -1.031659
H       -3.708987    2.146454    0.697394
C       -4.557954   -0.373944   -0.217072
H       -4.970100   -0.169823    0.778668
H       -5.280100   -0.012564   -0.956151
H       -4.469663   -1.459424   -0.331814

31
Ni-L-c_064, G=-1263.048204 a.u.
C        2.845391   -1.381233   -0.437306
H        3.660622   -2.069821   -0.664876
C        3.094472   -0.054557   -0.349025
H        4.096058    0.344107   -0.501000
P        1.698337    1.011939    0.030390
C        1.671107    2.304480   -1.297589
H        0.893442    3.046362   -1.086067
H        2.636595    2.817030   -1.373632
H        1.446599    1.829150   -2.256830
C        2.202228    2.002211    1.513636
H        1.429511    2.740344    1.754371
H        2.320184    1.331025    2.369238
H        3.149242    2.525408    1.340258
S        1.293550   -2.173710   -0.219193
Ni      -0.015929   -0.459089    0.208215
C       -1.595710   -1.519657    0.404041
C       -2.164889   -0.161811    0.628677
H       -1.552455   -2.192112    1.260116
H       -1.876311   -2.021051   -0.523138
H       -1.292149    0.640892    0.584950
H       -2.511194   -0.007840    1.658767
C       -3.194288    0.360916   -0.394255
H       -2.795308    0.142819   -1.395230
C       -3.395052    1.877796   -0.275574
H       -2.455420    2.420917   -0.436705
H       -4.119339    2.238089   -1.014863
H       -3.774062    2.148522    0.718719
C       -4.525909   -0.387198   -0.233261
H       -4.961597   -0.199516    0.756934
H       -5.252304   -0.056610   -0.984656
H       -4.392055   -1.468611   -0.341201

35
Ni-L-c_065, G=-1302.703317 a.u.
C        2.969026   -0.754292   -0.475908
H        3.875913   -1.322752   -0.672327
C        2.963960    0.563621   -0.252898
H        3.906435    1.110648   -0.262636
P        1.392097    1.437372    0.073814
C        1.279484    2.715199   -1.252168
H        0.397641    3.339335   -1.075358
H        2.167638    3.355076   -1.262033
H        1.172476    2.232743   -2.227664
C        1.725401    2.415209    1.601517
H        0.854810    3.039686    1.826198
H        1.896034    1.743343    2.447398
H        2.599267    3.062339    1.473839
S        1.450693   -1.704324   -0.619392
C        1.746739   -3.034133    0.613470
H        0.886530   -3.704304    0.563323
H        2.646519   -3.581653    0.323241
H        1.851222   -2.621371    1.617448
Ni      -0.090195   -0.291898    0.115449
C       -1.533112   -1.562188    0.249566
C       -2.230662   -0.307860    0.593503
H       -1.369183   -2.285004    1.049233
H       -1.767142   -2.015894   -0.714462
H       -1.427631    0.593020    0.599542
H       -2.537396   -0.262168    1.645195
C       -3.327660    0.209159   -0.362235
H       -2.942415    0.109553   -1.387128
C       -3.652822    1.685998   -0.103619
H       -2.772552    2.326803   -0.243028
H       -4.428007    2.036612   -0.791998
H       -4.024480    1.837030    0.917473
C       -4.580210   -0.670916   -0.225211
H       -4.993376   -0.610466    0.789198
H       -5.356877   -0.336950   -0.920762
H       -4.363365   -1.722663   -0.440303

23
Ni-L-c_066, G=-1302.094473 a.u.
C        3.033828    1.044523   -0.214130
H        3.863856    1.742593   -0.320370
C        3.331142   -0.247281   -0.390418
H        4.281962   -0.703889   -0.625377
S        1.484291    1.750275    0.165347
Cl       2.023296   -1.461844   -0.232073
Ni       0.267022   -0.155709    0.236315
C       -1.107950   -1.499890    0.368961
C       -1.872674   -0.259397    0.603486
H       -0.956482   -2.171283    1.214375
H       -1.272639   -2.013997   -0.579432
H       -1.108681    0.675316    0.608341
H       -2.248915   -0.164659    1.629428
C       -2.927040    0.162977   -0.439293
H       -2.480846    0.008597   -1.431678
C       -3.299577    1.645376   -0.303110
H       -2.425136    2.292693   -0.438836
H       -4.045681    1.929109   -1.053406
H       -3.727105    1.855343    0.685970
C       -4.165324   -0.738102   -0.317378
H       -4.640290   -0.619320    0.665114
H       -4.908359   -0.477456   -1.079408
H       -3.907408   -1.795483   -0.440583

27
Ni-L-c_067, G=-1279.985399 a.u.
C       -3.213551    0.065780    0.126365
C       -2.851308    1.359277    0.247956
S       -1.989816   -1.144131   -0.332172
S       -1.243878    2.015299    0.078105
C       -1.860579   -2.146914    1.206037
H       -2.818032   -2.644124    1.380461
H       -1.083076   -2.897899    1.047985
H       -1.606339   -1.507247    2.052295
H       -4.237898   -0.287292    0.198208
H       -3.632350    2.087018    0.469192
Ni      -0.159119    0.075849   -0.360836
C        1.137392   -1.299860   -0.694450
C        2.005883   -0.091426   -0.666612
H        1.011873   -1.799171   -1.655656
H        1.258766   -1.998878    0.136592
H        1.332687    0.874159   -0.508956
H        2.438685    0.148630   -1.645727
C        3.055809    0.018109    0.458616
H        2.558389   -0.272637    1.395050
C        3.571168    1.455198    0.614759
H        2.755856    2.149990    0.848668
H        4.308957    1.520133    1.422301
H        4.056893    1.801482   -0.306882
C        4.209354   -0.961913    0.198097
H        4.734289   -0.707914   -0.732012
H        4.941142   -0.925517    1.013159
H        3.849604   -1.992703    0.109186

27
Ni-L-c_068, G=-1341.737337 a.u.
C       -3.131056    0.521183    0.027487
H       -4.044387    1.110905    0.046170
C       -3.187380   -0.768349    0.343661
H       -4.080401   -1.314133    0.624212
S       -1.665458    1.341433   -0.560704
C       -1.452130    2.663752    0.702798
H       -0.569409    3.232667    0.402245
H       -2.325786    3.318171    0.678434
H       -1.311471    2.236175    1.695911
Cl      -1.752164   -1.805627    0.340363
Ni      -0.118734   -0.354630   -0.257174
C        1.344579   -1.590996   -0.202905
C        2.049765   -0.357752   -0.579245
H        1.209965   -2.365320   -0.958787
H        1.487690   -1.970014    0.810498
H        1.222437    0.523614   -0.673146
H        2.402928   -0.359491   -1.617076
C        3.079524    0.241519    0.402545
H        2.642200    0.188913    1.409651
C        3.386570    1.708213    0.074303
H        2.487893    2.336221    0.131631
H        4.117309    2.114421    0.780109
H        3.807463    1.810089   -0.933352
C        4.353786   -0.618552    0.376989
H        4.816394   -0.607682   -0.617339
H        5.086826   -0.225926    1.088760
H        4.147091   -1.660331    0.644235

29
Ni-L-c_069, G=-1157.092527 a.u.
C       -2.236741   -0.709585    0.082325
C       -2.354038    0.670243    0.004316
C       -3.608709    1.261286    0.117545
C       -4.721053    0.437240    0.307896
C       -4.580181   -0.950843    0.383370
C       -3.319881   -1.545178    0.269638
H       -3.710896    2.339533    0.057723
H       -5.703242    0.889302    0.397090
H       -5.451289   -1.580248    0.531146
H       -3.177038   -2.619095    0.323716
F       -0.966389   -1.279636   -0.034712
Cl      -0.902246    1.653310   -0.238559
Ni       0.644246   -0.150057   -0.314475
C        1.991683   -1.473338   -0.397310
C        2.815436   -0.263795   -0.547429
H        1.824624   -2.107608   -1.269311
H        2.036651   -2.011550    0.551786
H        2.055151    0.681291   -0.551622
H        3.228258   -0.139226   -1.555492
C        3.819151    0.103381    0.565319
H        3.317591   -0.065345    1.528516
C        4.243097    1.575361    0.481128
H        3.387922    2.254004    0.593391
H        4.957193    1.812789    1.275267
H        4.729090    1.794641   -0.477373
C        5.029787   -0.840265    0.470022
H        5.553359   -0.715075   -0.485465
H        5.741896   -0.616902    1.270620
H        4.736203   -1.891500    0.562313

31
Ni-L-c_070, G=-1133.786454 a.u.
C       -4.618845   -0.770540    0.378966
C       -5.065249    0.568951    0.259594
C       -4.302273    1.694325    0.033491
C       -3.343956   -1.292658    0.303551
C       -2.900210    1.768676   -0.130973
C       -2.082491   -0.657920    0.083666
C       -1.981259    0.752786   -0.104742
H       -5.401503   -1.503535    0.557850
H       -6.136645    0.720544    0.358940
H       -4.826794    2.643389   -0.028126
H       -3.269721   -2.369751    0.430777
H       -2.477370    2.755492   -0.302062
F       -0.690319    1.200116   -0.304243
S       -0.690170   -1.661779    0.054970
Ni       0.892884   -0.213209   -0.309867
C        2.402822   -1.323532   -0.343692
C        3.085305   -0.010644   -0.556861
H        2.366578   -2.019964   -1.182221
H        2.560006   -1.813613    0.618859
H        2.267052    0.826366   -0.616911
H        3.520883    0.074979   -1.559597
C        4.054554    0.477244    0.541378
H        3.554376    0.327443    1.509074
C        4.372574    1.969717    0.382583
H        3.467184    2.587201    0.443513
H        5.054633    2.304847    1.170260
H        4.855942    2.171229   -0.581387
C        5.333243   -0.374359    0.516601
H        5.862766   -0.259105   -0.437214
H        6.014234   -0.061321    1.314566
H        5.117906   -1.439205    0.657253

29
Ni-L-c_071, G=-1095.334277 a.u.
C       -2.235635   -0.676339    0.089998
C       -2.224523    0.711514   -0.022667
C       -3.490347    1.319894    0.106155
C       -4.639833    0.563376    0.327736
C       -4.578290   -0.830699    0.430489
C       -3.342594   -1.471457    0.308395
H       -3.550867    2.401199    0.027969
H       -5.597327    1.068473    0.421529
H       -5.476058   -1.415858    0.602887
H       -3.236581   -2.549112    0.379461
F       -0.991695   -1.337922   -0.032161
S       -0.736703    1.620996   -0.304954
Ni       0.587176   -0.204644   -0.335191
C        1.975138   -1.535573   -0.388591
C        2.741526   -0.291385   -0.547535
H        1.875436   -2.192828   -1.252852
H        2.058722   -2.061029    0.564424
H        1.955170    0.643558   -0.596841
H        3.185131   -0.166007   -1.542722
C        3.703005    0.139395    0.577078
H        3.187320   -0.041415    1.530443
C        4.051065    1.631575    0.491502
H        3.154934    2.257997    0.572604
H        4.733297    1.917777    1.299363
H        4.545695    1.867510   -0.459713
C        4.966778   -0.733494    0.534144
H        5.510280   -0.589292   -0.408578
H        5.645232   -0.468725    1.352844
H        4.723470   -1.797681    0.623014

33
Ni-L-c_072, G=-1134.987613 a.u.
C        2.133772   -0.901537    0.040628
C        2.245351    0.445863   -0.284785
C        3.495619    0.901313   -0.724307
C        4.573523    0.017961   -0.797767
C        4.413762   -1.326859   -0.451478
C        3.172084   -1.808600   -0.025765
H        3.614839    1.941599   -1.011309
H        5.538802    0.379375   -1.136729
H        5.253401   -2.011072   -0.517818
H        3.014012   -2.847631    0.242141
F        0.884223   -1.377245    0.459949
S        0.815956    1.527491   -0.193305
C        1.111455    2.418097    1.394778
H        2.016677    3.019935    1.297316
H        0.252331    3.076788    1.543725
H        1.201605    1.719186    2.227447
Ni      -0.688932   -0.159639    0.350860
C       -2.066739   -1.415298    0.744108
C       -2.868117   -0.210841    0.511050
H       -1.951502   -1.781661    1.765100
H       -2.076316   -2.195984   -0.018974
H       -2.081533    0.704351    0.294487
H       -3.327557    0.196365    1.419491
C       -3.802775   -0.150006   -0.714112
H       -3.258348   -0.585429   -1.563677
C       -4.187634    1.293259   -1.064271
H       -3.308099    1.901624   -1.310596
H       -4.853570    1.311731   -1.932240
H       -4.715314    1.776178   -0.232545
C       -5.044522   -1.012864   -0.433933
H       -5.612586   -0.621101    0.418613
H       -5.707899   -1.009803   -1.304624
H       -4.776848   -2.052149   -0.215419

35
Ni-L-c_073, G=-1190.572956 a.u.
C       -5.047605    0.395268    0.315343
C       -4.640520   -0.906810    0.373071
C       -3.309717   -1.407894    0.259701
C       -4.222949    1.544539    0.127431
C       -2.133745   -0.742840    0.074801
C       -2.870051    1.658906   -0.033643
C       -1.803424    0.671598   -0.070281
H       -6.111518    0.588115    0.421424
H       -5.403180   -1.665982    0.520856
H       -3.226401   -2.489141    0.333107
H       -4.761243    2.489276    0.109605
H       -2.525263    2.677833   -0.157116
N       -0.540187    1.019190   -0.234200
C       -0.200346    2.440244   -0.385302
H       -0.490091    3.023472    0.497861
H        0.877370    2.536555   -0.508010
H       -0.677665    2.879744   -1.270253
Cl      -0.713858   -1.831660   -0.005084
Ni       0.882546   -0.324068   -0.288692
C        2.404102   -1.480085   -0.373659
C        3.059905   -0.166585   -0.516913
H        2.367055   -2.130258   -1.248549
H        2.559500   -2.014977    0.565230
H        2.196926    0.671411   -0.503231
H        3.457794    0.013241   -1.522590
C        4.027653    0.304848    0.588977
H        3.558723    0.072866    1.555643
C        4.278402    1.816683    0.516644
H        3.351096    2.389927    0.644979
H        4.969675    2.130995    1.304778
H        4.723243    2.099457   -0.445507
C        5.341252   -0.486008    0.481278
H        5.839706   -0.291529   -0.476358
H        6.028727   -0.189266    1.279965
H        5.173390   -1.565136    0.562711

35
Ni-L-c_074, G=-830.210136 a.u.
C       -4.989019   -0.060074    0.343000
C       -4.433644   -1.308857    0.350012
C       -3.053273   -1.642550    0.210436
C       -4.317236    1.193248    0.194585
C       -1.998970   -0.810053    0.043541
C       -2.991771    1.489991    0.026509
C       -1.830152    0.627499   -0.055998
H       -6.067108   -0.001250    0.463110
H       -5.102314   -2.155417    0.474328
H       -2.797725   -2.698771    0.239865
H       -4.974108    2.059580    0.219675
H       -2.767458    2.546674   -0.060028
N       -0.598546    1.067565   -0.220411
C       -0.350288    2.506967   -0.331725
H       -0.669999    3.043689    0.570626
H        0.718887    2.672116   -0.460296
H       -0.866051    2.940265   -1.198211
F       -0.777292   -1.480221   -0.059531
Ni       0.799552   -0.296946   -0.307589
C        2.223555   -1.558051   -0.403367
C        2.973256   -0.302653   -0.528408
H        2.120829   -2.190567   -1.286415
H        2.315080   -2.111908    0.533376
H        2.151238    0.603398   -0.514082
H        3.381357   -0.127323   -1.530685
C        3.951865    0.108127    0.589870
H        3.464431   -0.112995    1.549755
C        4.279852    1.606077    0.539582
H        3.381729    2.224046    0.667967
H        4.979184    1.873986    1.337580
H        4.747074    1.878283   -0.414936
C        5.223606   -0.748922    0.478873
H        5.738143   -0.568195   -0.472857
H        5.919601   -0.498003    1.285820
H        4.998532   -1.818553    0.545100

43
Ni-L-c_075, G=-864.892842 a.u.
C        4.048702   -0.601204   -1.397569
C        2.861274   -1.171628   -0.833831
C        1.862112   -0.599353   -0.101596
C        4.596387    0.624832   -1.157345
C        1.721147    0.819710    0.253527
C        4.081821    1.634419   -0.285858
C        2.864534    1.712949    0.324764
H        4.602070   -1.267254   -2.054309
H        2.753167   -2.227420   -1.053539
H        5.544053    0.849070   -1.639313
H        4.749339    2.474238   -0.106229
C        0.246282    2.591465    0.966441
H        0.625740    3.302303    0.222178
H       -0.829879    2.736419    1.062181
H        0.702542    2.829271    1.936905
H        2.700949    2.600891    0.926610
C        0.514244   -2.686840   -0.348436
H        0.378713   -2.473592   -1.409852
H        1.347407   -3.385574   -0.209114
H       -0.388833   -3.152061    0.042694
C        0.980275   -1.747751    1.844253
H        1.126438   -0.830378    2.415072
H        0.110486   -2.279499    2.233393
H        1.870173   -2.382144    1.933788
N        0.507325    1.206009    0.574938
N        0.736228   -1.416125    0.395274
Ni      -0.821162   -0.202997    0.398727
C       -2.325072   -1.349762    0.202365
C       -3.014619   -0.039626    0.318447
H       -2.457916   -2.052038    1.028221
H       -2.378120   -1.833875   -0.775552
H       -2.180673    0.801498    0.446539
H       -3.551622    0.084441    1.266437
C       -3.844292    0.466257   -0.881229
H       -3.249159    0.287630   -1.788323
C       -4.134225    1.969463   -0.777336
H       -3.209765    2.560838   -0.753446
H       -4.720880    2.311165   -1.636028
H       -4.709013    2.200267    0.128347
C       -5.143512   -0.347701   -0.983414
H       -5.767776   -0.203564   -0.092787
H       -5.726842   -0.027751   -1.853061
H       -4.943296   -1.419523   -1.085754

33
Ni-L-c_076, G=-766.928276 a.u.
C        4.478547   -0.876629   -0.372735
C        3.325519   -1.591674   -0.271771
C        2.090365   -0.883738   -0.076763
C        2.105990    0.623491    0.008430
C        3.378883    1.309650   -0.108334
C        4.505367    0.576454   -0.290614
H        5.421741   -1.394779   -0.519864
H        3.295163   -2.674061   -0.331117
H        3.428882    2.390022   -0.050525
H        5.465720    1.074445   -0.379870
O        0.981995   -1.463149    0.028226
N        0.917395    1.124871    0.183818
C        0.666758    2.553459    0.299487
H       -0.054322    2.836414   -0.475563
H        0.191120    2.737917    1.269561
H        1.557179    3.177802    0.209466
Ni      -0.483887   -0.284029    0.284800
C       -1.897852   -1.536410    0.402957
C       -2.663703   -0.284146    0.546990
H       -1.765374   -2.172220    1.278842
H       -1.992775   -2.089041   -0.533439
H       -1.868922    0.627094    0.518954
H       -3.061406   -0.129332    1.556842
C       -3.677976    0.099703   -0.550718
H       -3.201396   -0.097953   -1.521363
C       -4.053411    1.585640   -0.481891
H       -3.177454    2.234186   -0.614612
H       -4.771225    1.838636   -1.268215
H       -4.516420    1.833834    0.481136
C       -4.918598   -0.799164   -0.425299
H       -5.421625   -0.643156    0.536907
H       -5.636794   -0.565375   -1.217727
H       -4.660321   -1.860351   -0.504793

35
Ni-L-c_077, G=-805.843330 a.u.
C       -4.338322   -1.340712    0.344845
C       -2.988550   -1.667147    0.202854
C       -1.853827   -0.855555    0.026778
C       -4.953773   -0.094921    0.352095
C       -1.826493    0.625954   -0.053498
C       -4.318682    1.146663    0.212098
C       -2.979083    1.458563    0.038131
H       -5.000710   -2.196288    0.467589
H       -2.737810   -2.724774    0.228344
H       -6.033241   -0.078552    0.478377
H       -4.980398    2.011345    0.244540
O       -0.709535   -1.449726   -0.077681
N       -0.592846    1.098509   -0.223176
H       -2.776335    2.521490   -0.041515
C       -0.374038    2.531047   -0.326814
H       -0.906781    2.972349   -1.183293
H       -0.697823    3.068246    0.578049
H        0.692487    2.722078   -0.464264
Ni       0.732764   -0.311771   -0.305209
C        2.165793   -1.553129   -0.402005
C        2.914178   -0.274663   -0.533245
H        2.117630   -2.197306   -1.280476
H        2.305552   -2.108774    0.527380
H        2.131724    0.622801   -0.522046
H        3.351814   -0.123945   -1.528469
C        3.911984    0.103695    0.579689
H        3.418046   -0.100686    1.540192
C        4.282771    1.592419    0.535214
H        3.398141    2.230577    0.653991
H        4.985694    1.846831    1.336536
H        4.759946    1.851779   -0.419020
C        5.162479   -0.782611    0.481964
H        5.689216   -0.611699   -0.466116
H        5.861949   -0.560221    1.296028
H        4.903077   -1.845050    0.535071

39
Ni-L-c_078, G=-845.477686 a.u.
C       -4.433063   -0.917611    0.546089
C       -3.097985   -1.366993    0.331805
C       -1.958689   -0.667659    0.040772
C       -4.931436    0.352949    0.468079
C       -1.757617    0.778504   -0.107427
C       -4.201322    1.531852    0.152302
C       -2.865331    1.706702   -0.090761
H       -5.137290   -1.707723    0.791927
H       -2.987572   -2.440094    0.427242
H       -5.993768    0.482109    0.654074
H       -4.796366    2.440823    0.101880
O       -0.761351   -1.351460   -0.138192
N       -0.511215    1.175715   -0.282031
H       -2.580456    2.729343   -0.305996
C       -0.207511    2.599094   -0.440626
H        0.871657    2.724708   -0.524160
H       -0.664386    3.012334   -1.349403
H       -0.550544    3.186623    0.420405
C       -0.739518   -2.803347   -0.136777
H       -1.430500   -3.179005   -0.894925
H        0.279958   -3.078651   -0.386859
H       -0.999506   -3.176919    0.856646
Ni       0.821067   -0.228628   -0.331421
C        2.296595   -1.437108   -0.394035
C        3.001898   -0.144885   -0.492375
H        2.287304   -2.068652   -1.284669
H        2.423896   -1.995122    0.536645
H        2.162897    0.723769   -0.489979
H        3.434678    0.043912   -1.481856
C        3.948077    0.280740    0.649195
H        3.445994    0.041028    1.597188
C        4.238362    1.787107    0.616891
H        3.322041    2.380626    0.730607
H        4.913676    2.067495    1.431293
H        4.718224    2.078492   -0.325709
C        5.244431   -0.540676    0.562002
H        5.775406   -0.338436   -0.376384
H        5.915522   -0.278800    1.386457
H        5.047221   -1.616628    0.614309

43
Ni-L-c_079, G=-1151.534525 a.u.
C       -4.439802    0.327675   -1.027991
C       -3.204346    0.946168   -0.649059
C       -2.053661    0.420464   -0.128516
C       -4.834969   -0.954752   -0.784188
C       -1.742823   -0.982738    0.175565
C       -4.096956   -1.964469   -0.088351
C       -2.798177   -1.976379    0.328353
H       -5.150103    0.980677   -1.528443
H       -3.192764    2.018702   -0.832997
H       -5.833112   -1.237942   -1.107850
H       -4.659660   -2.869506    0.129991
C       -0.116429   -2.687279    0.684529
H       -0.535404   -3.384915   -0.050689
H        0.968455   -2.788081    0.662547
H       -0.458017   -2.986758    1.684635
H       -2.495271   -2.881333    0.842833
C       -0.576211    2.809938   -1.120583
H       -0.467692    2.330753   -2.097418
H       -1.472946    3.437507   -1.118560
H        0.293878    3.452301   -0.953005
C       -1.043249    2.456140    1.737526
H       -1.163435    1.755240    2.568093
H       -0.229447    3.146030    1.981805
H       -1.969579    3.025113    1.607584
N       -0.474894   -1.295561    0.384117
P       -0.608607    1.534199    0.202216
Ni       0.929475    0.070476    0.347165
C        2.454685    1.200724    0.320300
C        3.160827   -0.119735    0.426541
H        2.547007    1.867494    1.179547
H        2.593504    1.731759   -0.624490
H        2.365609   -0.972062    0.477108
H        3.658632   -0.248015    1.395284
C        4.083773   -0.529951   -0.742423
H        3.532438   -0.341576   -1.675427
C        4.436750   -2.022023   -0.681503
H        3.540386   -2.653607   -0.732927
H        5.085603   -2.302805   -1.517441
H        4.969560   -2.264824    0.246444
C        5.348838    0.341269   -0.742201
H        5.930603    0.185632    0.174984
H        5.991792    0.084849   -1.590723
H        5.108535    1.407667   -0.811554

33
Ni-L-c_080, G=-1089.900543 a.u.
C        2.281871   -0.763200   -0.107609
C        2.069619    0.709225    0.017367
C        3.239316    1.570334   -0.048488
C        4.473139    1.031002   -0.221135
C        4.660980   -0.394835   -0.344169
C        3.604592   -1.261266   -0.288641
H        3.129037    2.642632    0.045085
H        5.344121    1.677054   -0.267782
H        5.667191   -0.778939   -0.482344
H        3.750728   -2.332437   -0.379744
N        0.829114    1.098085    0.179025
C        0.452869    2.499786    0.311039
H        1.270423    3.210226    0.186350
H       -0.322528    2.715420   -0.432630
H        0.002981    2.641316    1.301387
S        0.960379   -1.802409   -0.035169
Ni      -0.576097   -0.278249    0.266187
C       -2.060962   -1.454081    0.383078
C       -2.780324   -0.162585    0.552547
H       -1.987880   -2.113993    1.248682
H       -2.220161   -1.992211   -0.553670
H       -1.981547    0.711289    0.542138
H       -3.183631   -0.033511    1.563988
C       -3.794761    0.248780   -0.537436
H       -3.319706    0.067622   -1.512450
C       -4.153943    1.736898   -0.437754
H       -3.270910    2.378500   -0.556703
H       -4.869207    2.014705   -1.218112
H       -4.613739    1.969872    0.530600
C       -5.046176   -0.636948   -0.434051
H       -5.549482   -0.493897    0.530072
H       -5.759924   -0.379448   -1.223173
H       -4.802220   -1.699945   -0.533868

35
Ni-L-c_081, G=-1128.818276 a.u.
C       -5.051923    0.360445    0.328721
C       -4.603457   -0.944751    0.373025
C       -3.290126   -1.434391    0.256988
C       -4.252289    1.505037    0.151652
C       -2.065567   -0.796742    0.068674
C       -2.887949    1.626433   -0.014773
C       -1.829945    0.655341   -0.064549
H       -6.120633    0.525467    0.440170
H       -5.362571   -1.711384    0.517178
H       -3.208858   -2.517173    0.326462
H       -4.792898    2.450353    0.144210
H       -2.557097    2.651982   -0.128654
N       -0.562983    1.024003   -0.237300
C       -0.243989    2.440978   -0.383493
H       -0.528898    3.025994    0.503593
H        0.832764    2.552373   -0.520552
H       -0.737951    2.890871   -1.257457
S       -0.666289   -1.832036   -0.019467
Ni       0.830952   -0.319182   -0.294912
C        2.358582   -1.447524   -0.377388
C        3.046746   -0.123516   -0.527370
H        2.383148   -2.107315   -1.245795
H        2.559893   -1.982470    0.553375
H        2.239622    0.720814   -0.530337
H        3.490642    0.015553   -1.521841
C        4.033635    0.295212    0.581725
H        3.543036    0.093166    1.544724
C        4.363496    1.792707    0.514647
H        3.461439    2.408118    0.622530
H        5.058453    2.079782    1.312083
H        4.834049    2.050150   -0.443438
C        5.309969   -0.555275    0.503728
H        5.836477   -0.382171   -0.444164
H        5.998673   -0.301885    1.318052
H        5.082449   -1.624289    0.570430

39
Ni-L-c_082, G=-1168.467012 a.u.
C       -5.006158    0.595537   -0.216548
C       -4.610711   -0.683373   -0.480619
C       -3.294096   -1.230397   -0.361755
C       -4.185351    1.673703    0.242412
C       -2.095914   -0.624134   -0.101595
C       -2.829153    1.759203    0.367715
C       -1.778723    0.797830    0.060636
H       -6.063466    0.821359   -0.326715
H       -5.377143   -1.390567   -0.785699
H       -3.243416   -2.305088   -0.523853
H       -4.730296    2.572680    0.521647
H       -2.467574    2.708521    0.746714
N       -0.513397    1.159467   -0.017623
C       -0.157699    2.577101    0.116378
H       -0.309717    2.937356    1.142788
H        0.897275    2.702880   -0.125282
H       -0.738724    3.209722   -0.565318
S       -0.660485   -1.737690   -0.077822
C       -0.602384   -2.194625    1.708607
H        0.294852   -2.802766    1.842876
H       -0.550614   -1.304640    2.337068
H       -1.487590   -2.787967    1.945720
Ni       0.869959   -0.199405   -0.292111
C        2.375954   -1.323353   -0.603280
C        3.034076    0.006926   -0.703024
H        2.285147   -1.906696   -1.520111
H        2.647170   -1.934004    0.261270
H        2.208914    0.841183   -0.542816
H        3.349484    0.249739   -1.724700
C        4.122260    0.360856    0.333935
H        3.740487    0.067403    1.322717
C        4.415732    1.866761    0.352729
H        3.523386    2.452244    0.609604
H        5.187404    2.102196    1.092565
H        4.777759    2.211582   -0.623825
C        5.393859   -0.451153    0.043419
H        5.807065   -0.193415   -0.939619
H        6.162833   -0.238056    0.793183
H        5.199290   -1.528863    0.055336

33
Ni-L-c_083, G=-1152.109256 a.u.
C        2.367789   -0.673197   -0.123722
C        2.003160    0.686739    0.038436
C        3.112823    1.580337   -0.033254
C        4.410489    1.125132   -0.243235
C        4.700794   -0.234368   -0.395764
C        3.647444   -1.151443   -0.333114
H        2.937361    2.644089    0.078868
H        5.216769    1.853557   -0.288924
H        5.716596   -0.579091   -0.559179
H        3.820641   -2.217657   -0.444880
N        0.705307    1.040966    0.240428
C        0.437799    2.458931    0.405881
H        0.723924    3.051308   -0.479822
H       -0.631668    2.615305    0.571101
H        0.969030    2.891991    1.270291
Cl       1.002150   -1.843220   -0.038367
Ni      -0.612513   -0.343848    0.290095
C       -2.135154   -1.505988    0.376791
C       -2.780894   -0.180859    0.536918
H       -2.130275   -2.165893    1.245409
H       -2.328733   -2.031980   -0.560474
H       -1.929920    0.656958    0.541770
H       -3.197124   -0.016458    1.538635
C       -3.748788    0.298280   -0.564051
H       -3.275690    0.076095   -1.530921
C       -3.999469    1.810262   -0.485308
H       -3.068568    2.378759   -0.599377
H       -4.685979    2.134093   -1.275402
H       -4.448682    2.085966    0.477739
C       -5.065379   -0.488245   -0.476351
H       -5.571361   -0.297806    0.479089
H       -5.748528   -0.189986   -1.279638
H       -4.894815   -1.566998   -0.557068

41
Ni-L-c_084, G=-826.424044 a.u.
C       -3.224043   -1.427162   -0.122134
C       -2.064374   -0.669272   -0.020184
C       -2.080561    0.750560   -0.090536
C       -3.353496    1.358514   -0.270183
C       -4.508023    0.587771   -0.370661
C       -4.465185   -0.807541   -0.299284
H       -3.169720   -2.512251   -0.063490
H       -3.426982    2.438485   -0.329788
H       -5.463223    1.090368   -0.507733
H       -5.370779   -1.400863   -0.378407
C       -0.916118    2.862168   -0.052121
H        0.098140    3.249811    0.045178
H       -1.324488    3.228698   -1.009837
H       -1.525156    3.310930    0.751774
C       -0.675989   -2.045540    1.439291
H        0.336644   -2.436163    1.584092
H       -0.926260   -1.377983    2.266262
H       -1.380187   -2.888659    1.436953
N       -0.896213    1.417111    0.016559
N       -0.737775   -1.281441    0.167609
C       -0.387937   -2.160114   -0.976730
H        0.625969   -2.551297   -0.842902
H       -1.082091   -3.007385   -1.060433
H       -0.430193   -1.575924   -1.898167
Ni       0.558670    0.300857    0.254735
C        2.017862    1.491341    0.385933
C        2.761965    0.199172    0.539389
H        1.990335    2.141575    1.261982
H        2.215599    2.043798   -0.536137
H        1.988878   -0.680022    0.484288
H        3.166020    0.054741    1.549911
C        3.815688   -0.156570   -0.529437
H        3.360819    0.039694   -1.511049
C        4.213300   -1.637891   -0.469380
H        3.347271   -2.294302   -0.623777
H        4.953581   -1.879547   -1.240493
H        4.654808   -1.888495    0.504152
C        5.045169    0.751300   -0.378909
H        5.534764    0.587714    0.590162
H        5.782100    0.543799   -1.163323
H        4.769765    1.809180   -0.441294

35
Ni-L-c_085, G=-805.843330 a.u.
C       -4.338322   -1.340712    0.344845
C       -2.988550   -1.667147    0.202854
C       -1.853827   -0.855555    0.026778
C       -4.953773   -0.094921    0.352095
C       -1.826493    0.625954   -0.053498
C       -4.318682    1.146663    0.212098
C       -2.979083    1.458563    0.038131
H       -5.000710   -2.196288    0.467589
H       -2.737810   -2.724774    0.228344
H       -6.033241   -0.078552    0.478377
H       -4.980398    2.011345    0.244540
O       -0.709535   -1.449726   -0.077681
N       -0.592846    1.098509   -0.223176
C       -0.374038    2.531047   -0.326814
H       -0.697823    3.068246    0.578049
H        0.692487    2.722078   -0.464264
H       -0.906781    2.972349   -1.183293
H       -2.776335    2.521490   -0.041515
Ni       0.732764   -0.311771   -0.305209
C        2.165793   -1.553129   -0.402005
C        2.914178   -0.274663   -0.533245
H        2.117630   -2.197306   -1.280476
H        2.305552   -2.108774    0.527380
H        2.131724    0.622801   -0.522046
H        3.351814   -0.123945   -1.528469
C        3.911984    0.103695    0.579689
H        3.418046   -0.100686    1.540192
C        4.282771    1.592419    0.535214
H        3.398141    2.230577    0.653991
H        4.985694    1.846831    1.336536
H        4.759946    1.851779   -0.419020
C        5.162479   -0.782611    0.481964
H        5.689216   -0.611699   -0.466116
H        5.861949   -0.560221    1.296028
H        4.903077   -1.845050    0.535071

37
Ni-L-c_086, G=-807.000251 a.u.
C        3.443326   -1.133816   -0.294469
C        2.194026   -0.580189   -0.092482
C        1.954250    0.815367    0.029342
C        3.100543    1.640661   -0.070043
C        4.369360    1.093127   -0.274231
C        4.557587   -0.282307   -0.387928
H        3.574914   -2.207103   -0.381103
H        2.989121    2.716115    0.014305
H        5.224524    1.761394   -0.344876
H        5.545722   -0.702515   -0.546376
C        0.423700    2.636146    0.359454
H       -0.643490    2.816149    0.520843
H        0.964684    3.081317    1.212822
H        0.721765    3.203612   -0.539669
C        1.097135   -2.763381   -0.059320
H        0.085512   -3.144667    0.057368
H        1.504003   -3.061240   -1.031662
H        1.739303   -3.140075    0.744081
N        0.666000    1.215492    0.227491
O        1.006078   -1.339654    0.016167
Ni      -0.556561   -0.239439    0.292165
C       -2.016413   -1.478952    0.389679
C       -2.721434   -0.182099    0.540573
H       -2.000654   -2.131969    1.264723
H       -2.204398   -2.019837   -0.541541
H       -1.908814    0.698403    0.532068
H       -3.138783   -0.023822    1.542897
C       -3.715509    0.246615   -0.557541
H       -3.241417    0.030794   -1.525403
C       -4.024022    1.748842   -0.496198
H       -3.116040    2.350702   -0.623041
H       -4.727055    2.036332   -1.285956
H       -4.477849    2.019363    0.466216
C       -4.999917   -0.589059   -0.449622
H       -5.506345   -0.405403    0.506976
H       -5.700046   -0.328941   -1.251662
H       -4.787352   -1.661270   -0.516686

41
Ni-L-c_087, G=-1113.054841 a.u.
C        3.472582    1.073544   -0.222553
C        2.211308    0.491450   -0.068201
C        2.029621   -0.930123   -0.084194
C        3.214825   -1.704204   -0.268048
C        4.456381   -1.099920   -0.419377
C        4.611888    0.292161   -0.399990
H        3.565365    2.158787   -0.203680
H        3.155982   -2.785322   -0.292422
H        5.329772   -1.734504   -0.557013
H        5.589630    0.748557   -0.519827
C        0.707906   -2.925338    0.047430
H       -0.321019   -3.249563    0.189195
H        1.060783   -3.345747   -0.909821
H        1.314549   -3.385790    0.845658
C        0.943081    2.521723    1.631160
H        0.063111    3.155376    1.786652
H        1.089753    1.904128    2.521938
H        1.821984    3.161861    1.497909
N        0.782579   -1.473910    0.071153
C        0.569144    2.630144   -1.227353
H       -0.313324    3.267104   -1.102367
H        1.459727    3.265972   -1.278093
H        0.474027    2.082961   -2.169674
P        0.684936    1.417752    0.167337
Ni      -0.714913   -0.352066    0.291597
C       -2.164153   -1.597277    0.429573
C       -2.898633   -0.312543    0.542769
H       -2.112654   -2.221259    1.321980
H       -2.317714   -2.166531   -0.488995
H       -2.113652    0.584833    0.503187
H       -3.322728   -0.141708    1.540588
C       -3.909623    0.047513   -0.565039
H       -3.428291   -0.177147   -1.527583
C       -4.273882    1.538318   -0.544545
H       -3.387373    2.169957   -0.682114
H       -4.983104    1.781189   -1.343871
H       -4.741304    1.816792    0.409152
C       -5.163479   -0.830091   -0.436498
H       -5.676643   -0.640688    0.515501
H       -5.872694   -0.617701   -1.244835
H       -4.910527   -1.894771   -0.475115

35
Ni-L-c_088, G=-1128.818276 a.u.
C       -4.252287    1.505039    0.151648
C       -5.051923    0.360447    0.328717
C       -4.603458   -0.944748    0.373022
C       -2.887947    1.626434   -0.014775
C       -3.290126   -1.434390    0.256987
C       -1.829944    0.655341   -0.064549
C       -2.065567   -0.796742    0.068674
H       -4.792896    2.450355    0.144204
H       -6.120633    0.525470    0.440165
H       -5.362572   -1.711381    0.517174
H       -2.557095    2.651982   -0.128657
H       -3.208860   -2.517172    0.326461
S       -0.666289   -1.832037   -0.019464
N       -0.562981    1.024002   -0.237297
C       -0.243987    2.440977   -0.383488
H       -0.528901    3.025993    0.503597
H        0.832767    2.552373   -0.520540
H       -0.737943    2.890871   -1.257453
Ni       0.830953   -0.319185   -0.294909
C        2.358583   -1.447527   -0.377387
C        3.046744   -0.123518   -0.527371
H        2.383148   -2.107318   -1.245794
H        2.559895   -1.982472    0.553376
H        2.239618    0.720810   -0.530339
H        3.490639    0.015550   -1.521842
C        4.033633    0.295214    0.581722
H        3.543035    0.093168    1.544722
C        4.363491    1.792709    0.514642
H        3.461433    2.408119    0.622525
H        5.058449    2.079787    1.312077
H        4.834042    2.050152   -0.443444
C        5.309969   -0.555271    0.503725
H        5.836476   -0.382167   -0.444167
H        5.998673   -0.301878    1.318049
H        5.082451   -1.624285    0.570429

37
Ni-L-c_089, G=-1129.998854 a.u.
C       -2.326096   -0.519434   -0.102014
C       -1.967455    0.860137   -0.014869
C       -3.061713    1.758652    0.158015
C       -4.372071    1.300094    0.219182
C       -4.687992   -0.060719    0.111011
C       -3.643905   -0.969222   -0.060264
H       -2.870392    2.822691    0.238798
H       -5.172549    2.025793    0.347758
H       -5.717736   -0.401546    0.149670
H       -3.850244   -2.032574   -0.162633
N       -0.658940    1.219609   -0.104192
C       -0.358322    2.637213   -0.014826
H       -0.678211    3.080958    0.943662
H        0.721264    2.791227   -0.098929
H       -0.836572    3.224694   -0.817357
S       -0.970683   -1.667675   -0.325288
C       -0.796914   -2.383896    1.364018
H       -1.679675   -2.991419    1.576132
H        0.095270   -3.014777    1.366787
H       -0.700952   -1.586615    2.102436
Ni       0.629601   -0.168579   -0.382855
C        2.137305   -1.314171   -0.645808
C        2.820416    0.015274   -0.636448
H        2.138092   -1.854466   -1.593750
H        2.365560   -1.967318    0.201334
H        2.010508    0.859133   -0.506438
H        3.232808    0.291691   -1.615174
C        3.833703    0.295769    0.492898
H        3.370116   -0.033879    1.434022
C        4.152493    1.792347    0.612456
H        3.250402    2.380032    0.821920
H        4.866863    1.978375    1.422416
H        4.596525    2.175498   -0.315629
C        5.111868   -0.526169    0.270544
H        5.609711   -0.228101   -0.661471
H        5.822044   -0.371409    1.090950
H        4.893937   -1.597476    0.205998

37
Ni-L-c_090, G=-1191.781421 a.u.
C        2.317571   -0.795092   -0.126732
C        2.093814    0.576891   -0.007470
C        3.215157    1.414234   -0.072961
C        4.493532    0.886850   -0.248602
C        4.678350   -0.492088   -0.363335
C        3.580267   -1.349603   -0.302683
H        3.091772    2.489025    0.013813
H        5.345815    1.556886   -0.295600
H        5.672346   -0.905452   -0.499848
H        3.701165   -2.424087   -0.389639
N        0.737890    1.114847    0.176210
C        0.385236    2.013830   -0.968601
H       -0.632921    2.383942   -0.828370
H        1.065143    2.871144   -1.028059
H        0.440847    1.449065   -1.901487
C        0.655403    1.872064    1.466069
H       -0.363509    2.244610    1.593839
H        0.903925    1.203842    2.293150
H        1.343756    2.724561    1.475092
Cl       0.920286   -1.903250   -0.051142
Ni      -0.667838   -0.377635    0.250532
C       -2.167027   -1.552835    0.367213
C       -2.845299   -0.252210    0.533916
H       -2.092667   -2.206807    1.236717
H       -2.329819   -2.085016   -0.571930
H       -2.000065    0.603629    0.492601
H       -3.215634   -0.084371    1.552092
C       -3.858505    0.200055   -0.539161
H       -3.411952   -0.008453   -1.521759
C       -4.153818    1.702332   -0.441895
H       -3.248497    2.307619   -0.583107
H       -4.872468    2.004525   -1.209809
H       -4.584255    1.959832    0.533686
C       -5.143847   -0.631885   -0.401628
H       -5.618717   -0.463741    0.572728
H       -5.863433   -0.346601   -1.175679
H       -4.946468   -1.704302   -0.502187

37
Ni-L-c_091, G=-831.416395 a.u.
C        2.155136   -0.926128   -0.103378
C        2.114594    0.459471   -0.023882
C        3.335489    1.134755   -0.137539
C        4.519504    0.418590   -0.321094
C        4.505245   -0.977220   -0.394117
C        3.300405   -1.675478   -0.283817
H        3.365063    2.218431   -0.083004
H        5.458657    0.955105   -0.407397
H        5.429368   -1.527530   -0.536756
H        3.247523   -2.757498   -0.335235
N        0.821834    1.122553    0.170072
C        0.518240    2.026227   -0.982438
H       -0.468501    2.470399   -0.832260
H        1.258692    2.830436   -1.063312
H        0.518312    1.446691   -1.907911
C        0.817716    1.902428    1.446711
H       -0.169645    2.349321    1.584008
H        1.031987    1.232439    2.281914
H        1.567469    2.701774    1.427057
F        0.933423   -1.602204    0.010600
Ni      -0.578448   -0.369639    0.273060
C       -2.001412   -1.623866    0.397955
C       -2.750108   -0.368011    0.541882
H       -1.874232   -2.257331    1.276919
H       -2.109074   -2.175800   -0.538012
H       -1.930208    0.538400    0.501882
H       -3.132169   -0.194254    1.554641
C       -3.761275    0.037578   -0.549231
H       -3.297942   -0.175953   -1.522785
C       -4.102665    1.531848   -0.483376
H       -3.214494    2.160932   -0.629113
H       -4.823009    1.796864   -1.263257
H       -4.549715    1.794987    0.483160
C       -5.021489   -0.832168   -0.407705
H       -5.512014   -0.660405    0.558163
H       -5.740826   -0.584039   -1.194654
H       -4.788617   -1.899276   -0.485471

39
Ni-L-c_092, G=-845.495100 a.u.
C        4.273908   -1.562798   -0.327613
C        2.936368   -1.822136   -0.186552
C        1.814103   -0.931197   -0.029845
C        4.952776   -0.313972   -0.360563
C        1.905900    0.520285    0.008922
C        4.402725    0.939063   -0.256101
C        3.035887    1.293470   -0.091304
H        4.909816   -2.438919   -0.428988
H        2.627188   -2.864213   -0.187664
H        6.031443   -0.364992   -0.482864
H        5.090330    1.779086   -0.304084
O        0.671589   -1.482662    0.080227
N        0.599582    1.180448    0.177320
C        0.277293    2.051719   -0.991871
H        0.309528    1.458111   -1.907967
H       -0.730592    2.451446   -0.860483
H        0.976751    2.892498   -1.081205
H        2.870323    2.366906   -0.036251
C        0.548853    1.968593    1.445054
H       -0.459039    2.372276    1.563719
H        0.773050    1.313802    2.289832
H        1.260190    2.804052    1.436448
Ni      -0.788915   -0.348249    0.287354
C       -2.184223   -1.615186    0.414135
C       -2.967997   -0.364511    0.529999
H       -2.074409   -2.237350    1.302442
H       -2.284943   -2.187462   -0.509529
H       -2.193071    0.553520    0.484874
H       -3.379735   -0.199734    1.532846
C       -3.988385   -0.024750   -0.575711
H       -3.506056   -0.232258   -1.541623
C       -4.395199    1.454272   -0.539570
H       -3.531976    2.118308   -0.682076
H       -5.115517    1.678233   -1.332684
H       -4.865566    1.712958    0.417267
C       -5.212257   -0.943882   -0.437489
H       -5.722721   -0.776669    0.519081
H       -5.931867   -0.743336   -1.237946
H       -4.931813   -2.000959   -0.491055

37
Ni-L-c_093, G=-807.033957 a.u.
C        4.441481   -1.027831   -0.401709
C        3.226734   -1.691786   -0.277236
C        2.026728   -0.968245   -0.086839
C        2.117566    0.441783   -0.029788
C        3.340355    1.101596   -0.155343
C        4.513601    0.370750   -0.342604
H        5.350446   -1.607112   -0.547450
H        3.166578   -2.775218   -0.322443
H        3.383679    2.187739   -0.107608
H        5.466818    0.881436   -0.440716
O        0.862304   -1.583694    0.034072
N        0.840881    1.146124    0.170506
C        0.841594    1.915085    1.440076
H        1.599226    2.710714    1.428310
H       -0.142557    2.370079    1.592129
H        1.056043    1.235738    2.267618
C        0.533956    2.042923   -0.971225
H        1.279658    2.844274   -1.065954
H        0.526775    1.456981   -1.892609
H       -0.451240    2.497402   -0.824283
Ni      -0.513886   -0.395645    0.270182
C       -1.954982   -1.607095    0.399628
C       -2.704692   -0.324827    0.545715
H       -1.887242   -2.250666    1.276809
H       -2.112687   -2.163638   -0.526020
H       -1.927729    0.566349    0.506345
H       -3.118760   -0.176474    1.551555
C       -3.737846    0.037930   -0.539937
H       -3.267833   -0.160198   -1.513846
C       -4.129183    1.521053   -0.485017
H       -3.257744    2.173531   -0.625242
H       -4.855748    1.766118   -1.267863
H       -4.585250    1.773290    0.481299
C       -4.972824   -0.865659   -0.409083
H       -5.476856   -0.701362    0.552365
H       -5.696292   -0.654011   -1.204746
H       -4.700004   -1.924290   -0.468685

41
Ni-L-c_094, G=-846.685149 a.u.
C       -3.382301    1.328397   -0.262958
C       -2.144958    0.710366   -0.096593
C       -2.035448   -0.682914   -0.014614
C       -3.192395   -1.458505   -0.103817
C       -4.438552   -0.853781   -0.270661
C       -4.528698    0.534815   -0.349249
H       -3.470323    2.405715   -0.325735
H       -3.125486   -2.540290   -0.042941
H       -5.331334   -1.466458   -0.338167
H       -5.493715    1.014250   -0.478568
C       -0.356078   -2.145698   -1.000096
H        0.656807   -2.533168   -0.866167
H       -1.048861   -2.991473   -1.079330
H       -0.402138   -1.561187   -1.921301
C       -0.989791    2.865594   -0.076421
H        0.037691    3.204861    0.014659
H       -1.404974    3.167595   -1.041081
H       -1.593019    3.255361    0.747284
N       -0.700934   -1.269271    0.160386
C       -0.630146   -2.051887    1.431978
H       -1.330876   -2.894666    1.420792
H        0.383548   -2.440767    1.555382
H       -0.873048   -1.398781    2.272735
O       -0.943705    1.420084   -0.001433
Ni       0.602539    0.291118    0.253096
C        2.045612    1.523583    0.387686
C        2.776550    0.249117    0.538833
H        1.961098    2.162977    1.268007
H        2.206165    2.074301   -0.542083
H        1.962873   -0.639722    0.475952
H        3.145609    0.076039    1.556551
C        3.813706   -0.150200   -0.531652
H        3.369083    0.060880   -1.514618
C        4.159558   -1.643294   -0.459623
H        3.276646   -2.275825   -0.621119
H        4.895111   -1.906536   -1.225967
H        4.589543   -1.904502    0.515226
C        5.068689    0.722196   -0.367222
H        5.541377    0.551411    0.607780
H        5.803995    0.477270   -1.140388
H        4.834825    1.788898   -0.448363

45
Ni-L-c_095, G=-1152.736163 a.u.
C        2.116803   -0.760910   -0.110265
C        2.149496    0.640903   -0.061228
C        3.378728    1.307618   -0.190533
C        4.561240    0.595841   -0.366612
C        4.521198   -0.799382   -0.414901
C        3.308614   -1.474427   -0.287765
H        3.409801    2.393193   -0.152874
H        5.505792    1.121488   -0.465404
H        5.436035   -1.367702   -0.551887
H        3.307582   -2.558420   -0.328962
N        0.827634   -1.496971    0.024692
P        0.565166    1.513470    0.171292
C        0.596294   -2.311777   -1.212937
H        1.420520   -3.012339   -1.382889
H       -0.329467   -2.874760   -1.099969
H        0.515089   -1.643519   -2.072443
C        0.903886   -2.404808    1.216129
H       -0.025481   -2.967615    1.294213
H        1.738737   -3.107181    1.123047
H        1.043660   -1.803791    2.116755
C        0.434432    2.708366   -1.228312
H       -0.479112    3.300615   -1.113484
H        1.291731    3.388573   -1.255992
H        0.378907    2.167103   -2.176978
C        0.792696    2.594525    1.648723
H        1.637773    3.278173    1.518885
H       -0.115443    3.184959    1.807352
H        0.965016    1.980274    2.537004
Ni      -0.766788   -0.299070    0.273745
C       -2.224411   -1.563109    0.417817
C       -2.941952   -0.283299    0.545404
H       -2.160531   -2.190371    1.306956
H       -2.390875   -2.125574   -0.502336
H       -2.131321    0.616958    0.495458
H       -3.327284   -0.099194    1.555382
C       -3.956429    0.114417   -0.548195
H       -3.496807   -0.115447   -1.520266
C       -4.282895    1.613009   -0.504745
H       -3.387171    2.228996   -0.657342
H       -5.000430    1.875396   -1.288500
H       -4.727741    1.893684    0.458089
C       -5.226784   -0.737564   -0.397660
H       -5.714789   -0.547458    0.566269
H       -5.944739   -0.493414   -1.187441
H       -5.005834   -1.808349   -0.459240

39
Ni-L-c_096, G=-1168.461472 a.u.
C        4.555482   -1.158134   -0.358859
C        3.253592   -1.586567   -0.247463
C        2.020405   -0.873148   -0.075050
C        5.069720    0.162147   -0.334687
C        1.917281    0.562369    0.020701
C        4.350387    1.323769   -0.190894
C        2.949122    1.477275   -0.034802
H        5.293541   -1.946643   -0.483067
H        3.118095   -2.664264   -0.296980
H        6.146812    0.259810   -0.441827
H        4.914820    2.252326   -0.195535
N        0.553649    1.112573    0.196834
C        0.188617    1.997597   -0.953469
H        0.262888    1.429752   -1.883242
H       -0.842006    2.333292   -0.821336
H        0.834348    2.882085   -1.015718
H        2.646239    2.516631    0.057492
C        0.446962    1.859746    1.489427
H       -0.583694    2.199196    1.611407
H        0.702952    1.191537    2.314315
H        1.104360    2.737342    1.515558
S        0.623706   -1.862880    0.014277
Ni      -0.881819   -0.359333    0.271336
C       -2.377254   -1.517805    0.377612
C       -3.089549   -0.214196    0.522942
H       -2.344742   -2.168548    1.251858
H       -2.547675   -2.063991   -0.551950
H       -2.287941    0.649894    0.500982
H       -3.505271   -0.069296    1.527430
C       -4.099235    0.181595   -0.575617
H       -3.621425   -0.016346   -1.546111
C       -4.456974    1.671891   -0.502928
H       -3.571890    2.310666   -0.626369
H       -5.167630    1.940510   -1.291028
H       -4.920608    1.921567    0.459607
C       -5.354625   -0.697327   -0.465907
H       -5.863432   -0.535610    0.492557
H       -6.063488   -0.453532   -1.264032
H       -5.111745   -1.762259   -0.543731

37
Ni-L-c_097, G=-1130.018251 a.u.
C        2.259823   -0.848244   -0.125163
C        2.128867    0.547262   -0.016578
C        3.249829    1.379461   -0.098411
C        4.520751    0.840881   -0.289688
C        4.664130   -0.546096   -0.399397
C        3.551646   -1.376311   -0.318396
H        3.136844    2.457228   -0.012731
H        5.385551    1.494874   -0.351998
H        5.648929   -0.981509   -0.548812
H        3.665338   -2.453275   -0.403710
N        0.782200    1.117578    0.187067
C        0.425488    2.022597   -0.938028
H       -0.590658    2.400703   -0.790821
H        1.110846    2.878258   -1.004430
H        0.467539    1.459253   -1.872305
C        0.719365    1.853049    1.478700
H       -0.295682    2.232135    1.631065
H        0.971799    1.166290    2.289044
H        1.416735    2.701389    1.497410
S        0.855690   -1.921326   -0.023510
Ni      -0.620446   -0.376380    0.260122
C       -2.132609   -1.505478    0.374380
C       -2.843082   -0.191399    0.539346
H       -2.126991   -2.165871    1.242117
H       -2.340074   -2.042509   -0.553478
H       -2.054047    0.665903    0.513914
H       -3.262682   -0.060826    1.545557
C       -3.872480    0.198370   -0.541400
H       -3.404036    0.010543   -1.518343
C       -4.244866    1.685329   -0.462969
H       -3.365092    2.329042   -0.592000
H       -4.968101    1.953102   -1.241628
H       -4.697783    1.927688    0.507401
C       -5.120852   -0.689002   -0.428933
H       -5.625486   -0.531974    0.533480
H       -5.838930   -0.455425   -1.223478
H       -4.864018   -1.750709   -0.503740

41
Ni-L-c_098, G=-1169.677936 a.u.
C       -2.277537   -0.624065   -0.088648
C       -2.051098    0.754204    0.023037
C       -3.144683    1.601307    0.235570
C       -4.434342    1.081131    0.335779
C       -4.652206   -0.292840    0.212711
C       -3.573928   -1.145779   -0.010419
H       -2.997970    2.673217    0.322170
H       -5.270515    1.753255    0.501017
H       -5.657113   -0.697466    0.278600
H       -3.736310   -2.212904   -0.130207
N       -0.685169    1.292570   -0.101107
C       -0.308298    2.051983    1.130386
H        0.718839    2.409720    1.027184
H       -0.963768    2.915938    1.289107
H       -0.375381    1.391447    1.997353
C       -0.594416    2.187400   -1.297766
H        0.431033    2.552978   -1.391779
H       -0.860071    1.621285   -2.192882
H       -1.267661    3.047621   -1.206257
S       -0.891276   -1.727115   -0.409385
C       -0.766611   -2.653621    1.177877
H       -1.666821   -3.259381    1.298648
H        0.102572   -3.308807    1.089383
H       -0.645930   -1.973094    2.021400
Ni       0.679886   -0.211799   -0.364595
C        2.174042   -1.356067   -0.626055
C        2.879148   -0.044685   -0.598094
H        2.140560   -1.885529   -1.578730
H        2.355843   -2.019452    0.222751
H        2.071556    0.805838   -0.439499
H        3.273865    0.244951   -1.579206
C        3.904019    0.206656    0.529846
H        3.441864   -0.121729    1.472308
C        4.255320    1.695261    0.651018
H        3.371041    2.307247    0.873289
H        4.977967    1.858663    1.456640
H        4.702983    2.073295   -0.276430
C        5.160038   -0.643314    0.282816
H        5.650935   -0.354037   -0.654581
H        5.882027   -0.501196    1.093481
H        4.923551   -1.711051    0.224475

31
Ni-L-c_099, G=-1171.178213 a.u.
C       -4.252599   -1.538465    0.309776
C       -5.045451   -0.360902    0.344700
C       -4.619466    0.941749    0.241375
C       -2.895522   -1.680609    0.167799
C       -3.295460    1.422972    0.075982
C       -1.849254   -0.702771    0.010347
C       -2.119486    0.723143   -0.022106
H       -4.804863   -2.469521    0.410737
H       -6.114038   -0.515024    0.467890
H       -5.381584    1.714338    0.290693
H       -2.498766   -2.692543    0.168646
H       -3.204056    2.504536    0.018903
O       -0.665661   -1.152186   -0.100035
Cl      -0.662792    1.716589   -0.224761
Ni       0.871766   -0.112817   -0.320647
C        2.186939   -1.452073   -0.417185
C        3.042481   -0.249276   -0.538453
H        2.029835   -2.071611   -1.300230
H        2.226995   -2.013809    0.517284
H        2.325948    0.708665   -0.526755
H        3.476528   -0.129465   -1.538116
C        4.059449    0.047384    0.583887
H        3.545754   -0.114782    1.542055
C        4.550248    1.500032    0.530565
H        3.724425    2.213673    0.646376
H        5.267592    1.693388    1.334115
H        5.053151    1.713996   -0.420602
C        5.228250   -0.945495    0.482195
H        5.764607   -0.825599   -0.467146
H        5.943869   -0.771881    1.292207
H        4.887140   -1.984149    0.549987

31
Ni-L-c_100, G=-810.816322 a.u.
C       -4.354236   -1.195774    0.372851
C       -5.004528    0.066467    0.316422
C       -4.439425    1.306698    0.125503
C       -3.022147   -1.515276    0.255643
C       -3.069512    1.620523   -0.060908
C       -1.886190   -0.667474    0.040523
C       -2.010028    0.763587   -0.092140
H       -5.015878   -2.043327    0.534203
H       -6.083704    0.041930    0.440295
H       -5.113060    2.158584    0.113700
H       -2.747576   -2.564140    0.332216
H       -2.816508    2.669212   -0.197211
O       -0.730392   -1.199204   -0.035544
F       -0.782345    1.356035   -0.291552
Ni       0.787081   -0.152264   -0.319756
C        2.179842   -1.397995   -0.355742
C        2.962822   -0.148527   -0.545522
H        2.064931   -2.073485   -1.203982
H        2.263716   -1.908537    0.605171
H        2.193836    0.756239   -0.581155
H        3.390399   -0.061256   -1.551330
C        3.964421    0.260841    0.554838
H        3.461525    0.122880    1.522568
C        4.374814    1.733206    0.421568
H        3.510875    2.405564    0.500789
H        5.080617    2.008758    1.211247
H        4.865050    1.922576   -0.541334
C        5.185135   -0.671353    0.501467
H        5.713410   -0.572947   -0.454838
H        5.890922   -0.416764    1.298562
H        4.901615   -1.722111    0.625581

35
Ni-L-c_101, G=-826.083315 a.u.
C       -4.298360   -1.454073    0.325703
C       -4.976506   -0.212419    0.344120
C       -4.423478    1.042227    0.224160
C       -2.955503   -1.716797    0.187062
C       -3.066147    1.409990    0.055589
C       -1.840900   -0.836578    0.021034
C       -1.944857    0.618004   -0.033311
H       -4.930666   -2.331579    0.437129
H       -6.054868   -0.259396    0.466905
H       -5.114151    1.880251    0.262540
H       -2.647650   -2.758993    0.200322
H       -2.905821    2.480327   -0.011546
O       -0.692818    1.167393   -0.198134
O       -0.686100   -1.369829   -0.085297
C       -0.520896    2.601473   -0.290410
H       -1.060819    2.988653   -1.158446
H       -0.861415    3.080133    0.631449
H        0.548545    2.757085   -0.417509
Ni       0.795145   -0.268704   -0.305378
C        2.186094   -1.522038   -0.415057
C        2.974658   -0.270439   -0.534520
H        2.074319   -2.148491   -1.300240
H        2.275678   -2.087900    0.513665
H        2.203599    0.641518   -0.509252
H        3.397418   -0.120413   -1.534959
C        3.982878    0.072724    0.581336
H        3.488185   -0.127402    1.542333
C        4.391416    1.551002    0.539721
H        3.527056    2.215610    0.671034
H        5.103798    1.778268    1.338892
H        4.871918    1.803498   -0.413661
C        5.205736   -0.850473    0.461474
H        5.727841   -0.689786   -0.489842
H        5.916086   -0.646771    1.269206
H        4.923426   -1.907043    0.518622

33
Ni-L-c_102, G=-1053.529807 a.u.
C        4.335949   -1.507150   -0.316757
C        3.050583   -1.955483   -0.213808
C        1.978524   -1.012352   -0.061579
C        2.317124    0.435521   -0.038495
C        3.691384    0.839552   -0.148699
C        4.666844   -0.102491   -0.283452
H        5.144236   -2.224599   -0.426570
H        2.798477   -3.010085   -0.235664
H        3.942955    1.895095   -0.126068
H        5.707392    0.193186   -0.369077
O        0.777289   -1.413945    0.050010
C        1.364420    3.182626    0.149607
H        1.886870    3.472488   -0.768997
H        0.450773    3.775352    0.238020
H        2.010960    3.397186    1.008041
P        0.921857    1.402678    0.104508
Ni      -0.678202   -0.206015    0.268102
C       -2.030566   -1.526987    0.481026
C       -2.850921   -0.308877    0.569196
H       -1.827041   -2.099638    1.385635
H       -2.082200   -2.125841   -0.429347
H       -2.105645    0.642211    0.487295
H       -3.243942   -0.123339    1.575811
C       -3.891655   -0.032918   -0.537121
H       -3.411174   -0.252581   -1.501038
C       -4.342232    1.433552   -0.535932
H       -3.502012    2.118566   -0.708050
H       -5.077742    1.609857   -1.326771
H       -4.811386    1.703456    0.418230
C       -5.083013   -0.987418   -0.356789
H       -5.585550   -0.812430    0.602383
H       -5.818668   -0.827680   -1.151536
H       -4.771458   -2.036845   -0.390045

39
Ni-L-c_103, G=-1132.127776 a.u.
C        4.110382   -2.019903   -0.271238
C        2.752405   -2.091753   -0.116427
C        1.759551   -1.046562   -0.001377
C        4.954468   -0.877575   -0.366005
C        2.051722    0.380369   -0.034417
C        4.586288    0.443329   -0.322991
C        3.278783    0.986292   -0.174034
H        4.622763   -2.977223   -0.330697
H        2.308358   -3.082690   -0.066815
H        6.014604   -1.085213   -0.486671
H        5.383581    1.176498   -0.412926
O        0.559569   -1.456334    0.136740
C        0.535558    2.539234   -1.321737
H        0.441981    1.954923   -2.241522
H       -0.323556    3.214833   -1.256422
H        1.448817    3.141397   -1.367742
H        3.266924    2.075336   -0.172166
C        0.861973    2.535256    1.565635
H        0.009497    3.209791    1.696408
H        0.976488    1.948047    2.481199
H        1.762245    3.138093    1.408013
P        0.511682    1.414135    0.141631
Ni      -0.938318   -0.322598    0.313742
C       -2.263613   -1.692553    0.478616
C       -3.104205   -0.490955    0.549980
H       -2.092352   -2.268822    1.387160
H       -2.296531   -2.290310   -0.432890
H       -2.370221    0.483981    0.491588
H       -3.529214   -0.310906    1.544491
C       -4.118676   -0.220884   -0.580284
H       -3.611913   -0.434261   -1.532209
C       -4.584198    1.241068   -0.590833
H       -3.745465    1.933934   -0.737203
H       -5.299661    1.413143   -1.401133
H       -5.081475    1.505039    0.350867
C       -5.307076   -1.184761   -0.435674
H       -5.836977   -1.015571    0.509916
H       -6.022928   -1.031493   -1.249911
H       -4.984009   -2.230765   -0.459792

29
Ni-L-c_104, G=-1070.478517 a.u.
C        2.097503   -0.755237   -0.070880
C        2.274115    0.742835    0.005411
C        3.593630    1.282591   -0.112865
C        4.651104    0.438579   -0.292325
C        4.480964   -1.003013   -0.367447
C        3.259058   -1.589064   -0.262894
H        3.728234    2.357666   -0.057931
H        5.654689    0.842736   -0.383333
H        5.365378   -1.616514   -0.511160
H        3.112181   -2.662282   -0.315782
O        0.947677   -1.245214    0.033591
S        0.906953    1.669155    0.221279
Ni      -0.561551   -0.130830    0.296775
C       -1.914004   -1.464437    0.400379
C       -2.738942   -0.255591    0.553892
H       -1.729263   -2.094802    1.270627
H       -1.957579   -2.005866   -0.546159
H       -1.991951    0.698270    0.543775
H       -3.144498   -0.132274    1.565014
C       -3.762133    0.094864   -0.548043
H       -3.267820   -0.064153   -1.516872
C       -4.209002    1.559755   -0.458207
H       -3.365572    2.252283   -0.573830
H       -4.932704    1.787997   -1.246526
H       -4.691440    1.768832    0.504448
C       -4.956963   -0.866971   -0.444964
H       -5.472742   -0.752367    0.516201
H       -5.680811   -0.653818   -1.237921
H       -4.647331   -1.913101   -0.541760

31
Ni-L-c_105, G=-1109.421631 a.u.
C       -4.288780   -1.435516    0.343794
C       -5.024743   -0.244003    0.366367
C       -4.519103    1.043506    0.236395
C       -2.925772   -1.625721    0.192308
C       -3.197844    1.468463    0.056435
C       -1.855883   -0.703529    0.014856
C       -1.992931    0.758973   -0.048130
H       -4.868309   -2.349229    0.462275
H       -6.099610   -0.338391    0.499069
H       -5.251277    1.847640    0.279560
H       -2.573142   -2.654166    0.206401
H       -3.074567    2.546561   -0.016933
O       -0.686783   -1.226277   -0.096172
S       -0.529881    1.660027   -0.271513
Ni       0.813800   -0.158385   -0.331444
C        2.173418   -1.495210   -0.404723
C        2.982281   -0.261971   -0.538458
H        2.074559   -2.137563   -1.279618
H        2.252079   -2.044475    0.534807
H        2.244252    0.683983   -0.555648
H        3.437858   -0.142520   -1.529492
C        3.974639    0.088235    0.588537
H        3.454281   -0.082084    1.541586
C        4.407223    1.559644    0.531557
H        3.547692    2.234464    0.623890
H        5.104719    1.794014    1.343530
H        4.913689    1.785145   -0.416127
C        5.187648   -0.851799    0.524570
H        5.736372   -0.718143   -0.416947
H        5.882538   -0.645158    1.346595
H        4.883908   -1.901933    0.590032

35
Ni-L-c_106, G=-1149.066787 a.u.
C       -4.229034   -1.657190    0.440793
C       -5.029067   -0.506304    0.198931
C       -4.603992    0.757052   -0.129856
C       -2.867846   -1.801851    0.392798
C       -3.271278    1.217919   -0.306585
C       -1.824518   -0.850683    0.088282
C       -2.069494    0.556473   -0.193883
H       -4.782059   -2.557667    0.696901
H       -6.102506   -0.652382    0.286520
H       -5.373234    1.509469   -0.280986
H       -2.464012   -2.787033    0.611635
H       -3.197217    2.268538   -0.579711
O       -0.640065   -1.315733    0.086663
S       -0.574738    1.531608   -0.507790
C       -0.430007    2.493522    1.058832
H       -0.360712    1.828352    1.920693
H        0.485199    3.083276    0.966670
H       -1.284075    3.166648    1.153250
Ni       0.866933   -0.274942   -0.315525
C        2.181948   -1.637553   -0.262112
C        3.029796   -0.470890   -0.574568
H        1.995649   -2.371831   -1.045551
H        2.249847   -2.064032    0.739696
H        2.309489    0.493109   -0.668121
H        3.426960   -0.483608   -1.596363
C        4.084770   -0.022913    0.458389
H        3.607605   -0.054299    1.448406
C        4.567328    1.408974    0.191885
H        3.742208    2.131922    0.234779
H        5.310109    1.711402    0.936717
H        5.036789    1.491466   -0.796120
C        5.255563   -1.018525    0.451557
H        5.756073   -1.029268   -0.524525
H        5.999519   -0.735819    1.203429
H        4.921554   -2.037911    0.671924

29
Ni-L-c_107, G=-1132.722361 a.u.
C       -2.391307   -0.483281    0.133974
C       -1.931936    0.826132   -0.128332
C       -2.950559    1.813092   -0.142206
C       -4.281166    1.484082    0.088091
C       -4.676458    0.163572    0.343833
C       -3.710009   -0.842872    0.367351
H       -2.648488    2.837303   -0.340257
H       -5.030246    2.271841    0.068466
H       -5.718563   -0.081799    0.522216
H       -3.975226   -1.877770    0.561430
O       -0.669877    1.112817   -0.342479
Cl      -1.092324   -1.736418    0.149629
Ni       0.569579   -0.299743   -0.291864
C        2.123499   -1.408152   -0.307720
C        2.731125   -0.075003   -0.566749
H        2.138828   -2.129533   -1.126256
H        2.336270   -1.859529    0.663939
H        1.863217    0.728792   -0.648695
H        3.155454    0.019073   -1.574245
C        3.671831    0.516180    0.502970
H        3.196064    0.350326    1.479995
C        3.868278    2.026302    0.312870
H        2.915002    2.565269    0.369603
H        4.530106    2.433697    1.085135
H        4.322682    2.244654   -0.662330
C        5.015073   -0.228405    0.484848
H        5.524616   -0.091034   -0.477756
H        5.678735    0.152030    1.269474
H        4.881619   -1.303836    0.644031

29
Ni-L-c_108, G=-772.351188 a.u.
C       -2.262104   -0.602638    0.129181
C       -1.993748    0.752003   -0.125700
C       -3.134188    1.586536   -0.095946
C       -4.397441    1.057611    0.169433
C       -4.590557   -0.307529    0.415139
C       -3.486851   -1.169799    0.394814
H       -2.994262    2.646640   -0.285661
H       -5.254102    1.726777    0.185018
H       -5.580924   -0.701163    0.619631
H       -3.576149   -2.236068    0.577684
O       -0.765184    1.162432   -0.367223
F       -1.098933   -1.425420    0.093503
Ni       0.449075   -0.278902   -0.306416
C        1.925744   -1.484342   -0.293918
C        2.611229   -0.197096   -0.556359
H        1.892769   -2.212294   -1.106106
H        2.086743   -1.937428    0.686886
H        1.778641    0.661076   -0.656108
H        3.043868   -0.125464   -1.562042
C        3.564003    0.362770    0.518541
H        3.070557    0.226177    1.491156
C        3.831169    1.860770    0.318776
H        2.903363    2.443680    0.362288
H        4.503316    2.243122    1.094804
H        4.304836    2.050502   -0.653202
C        4.871510   -0.443570    0.520074
H        5.396634   -0.338604   -0.438169
H        5.543748   -0.086695    1.308387
H        4.686147   -1.509980    0.687154

33
Ni-L-c_109, G=-787.617984 a.u.
C       -3.268613   -1.569058    0.271455
C       -2.066333   -0.866269    0.073211
C       -2.158014    0.543935    0.006504
C       -3.355677    1.233125    0.124901
C       -4.536599    0.503719    0.321042
C       -4.481550   -0.889084    0.392605
H       -3.219983   -2.652594    0.325586
H       -3.389720    2.316444    0.068435
H       -5.482465    1.028295    0.415411
H       -5.395549   -1.457788    0.544660
O       -0.895001   -1.478108   -0.048296
O       -0.902448    1.148499   -0.190487
C       -0.838863    2.565697   -0.315773
H        0.210631    2.816506   -0.474409
H       -1.434468    2.902391   -1.171816
H       -1.200928    3.048633    0.598873
Ni       0.495657   -0.314228   -0.293765
C        1.925819   -1.517588   -0.405621
C        2.686918   -0.237793   -0.551082
H        1.859233   -2.163778   -1.281035
H        2.071534   -2.071495    0.523428
H        1.916646    0.651880   -0.536298
H        3.119275   -0.105057   -1.551154
C        3.702058    0.124477    0.551294
H        3.213050   -0.066259    1.517088
C        4.099579    1.605781    0.495299
H        3.227862    2.261162    0.618669
H        4.813457    1.851605    1.289333
H        4.573032    1.851780   -0.464195
C        4.934765   -0.785603    0.446098
H        5.456734   -0.628280   -0.506845
H        5.644543   -0.573107    1.253591
H        4.657353   -1.843121    0.506763

37
Ni-L-c_110, G=-1093.666554 a.u.
C        4.304768   -1.603320   -0.383616
C        3.003770   -2.052391   -0.215167
C        1.934161   -1.133639   -0.055637
C        2.253138    0.254806   -0.076178
C        3.578274    0.686147   -0.247994
C        4.610740   -0.231348   -0.402443
H        5.104365   -2.331315   -0.503563
H        2.769596   -3.112812   -0.200952
H        3.800957    1.752320   -0.260454
H        5.634788    0.104913   -0.535244
O        0.704559   -1.587424    0.103651
C        1.171791    2.439192    1.566029
H        2.101141    2.997912    1.410202
H        0.350056    3.150109    1.704776
H        1.270456    1.839050    2.475137
C        0.795337    2.498443   -1.291220
H        1.736521    3.054977   -1.358946
H        0.651462    1.937065   -2.218880
H       -0.029608    3.210898   -1.182635
P        0.810303    1.319516    0.136487
Ni      -0.690632   -0.385142    0.308844
C       -2.089432   -1.675284    0.471484
C       -2.866467   -0.420655    0.566517
H       -1.970170   -2.278036    1.370674
H       -2.184598   -2.261178   -0.443198
H       -2.104315    0.509527    0.520057
H       -3.296069   -0.245406    1.561129
C       -3.878733   -0.101320   -0.551937
H       -3.384006   -0.322363   -1.508388
C       -4.286484    1.378280   -0.549762
H       -3.418158    2.034575   -0.687793
H       -4.996622    1.591170   -1.356677
H       -4.769140    1.652801    0.397421
C       -5.106245   -1.015217   -0.421438
H       -5.630881   -0.831809    0.525414
H       -5.816116   -0.832009   -1.236245
H       -4.820709   -2.071923   -0.447823

31
Ni-L-c_111, G=-1109.428533 a.u.
C       -4.619857   -0.610829    0.384898
C       -4.969341    0.724649    0.244767
C       -4.100472    1.798366   -0.003280
C       -3.355321   -1.211924    0.317519
C       -2.727196    1.801827   -0.165581
C       -2.085297   -0.672588    0.094323
C       -1.769353    0.745278   -0.135134
H       -5.440356   -1.300030    0.575116
H       -6.025149    0.967120    0.336210
H       -4.573801    2.775558   -0.080209
H       -3.356529   -2.290233    0.464030
H       -2.259712    2.765772   -0.351709
O       -0.546857    1.072354   -0.323865
S       -0.723860   -1.760122    0.080520
Ni       0.804367   -0.277777   -0.300459
C        2.368742   -1.340367   -0.327537
C        3.003253    0.001759   -0.560247
H        2.412916   -2.049229   -1.155910
H        2.592483   -1.811652    0.632245
H        2.167248    0.809816   -0.626231
H        3.450400    0.091093   -1.558863
C        3.962845    0.529743    0.526008
H        3.472657    0.368283    1.496961
C        4.227367    2.033033    0.365517
H        3.297521    2.612113    0.422709
H        4.899076    2.400332    1.149850
H        4.698976    2.248500   -0.602334
C        5.274496   -0.268670    0.509546
H        5.801145   -0.133249   -0.444364
H        5.944857    0.065480    1.309873
H        5.093415   -1.340459    0.643259

33
Ni-L-c_112, G=-1110.611070 a.u.
C       -2.283852    0.480238   -0.190357
C       -2.043315   -0.878866    0.146051
C       -3.183345   -1.677742    0.416162
C       -4.462557   -1.145522    0.342111
C       -4.677874    0.197650   -0.006979
C       -3.578914    1.005098   -0.280396
H       -3.018827   -2.718645    0.678555
H       -5.314941   -1.787481    0.552884
H       -5.684613    0.598885   -0.072315
H       -3.715870    2.045300   -0.566565
O       -0.836248   -1.403173    0.213644
S       -0.845730    1.485395   -0.532994
C       -0.617557    2.386143    1.058921
H        0.301988    2.972683    0.978697
H       -1.465108    3.057521    1.213198
H       -0.541665    1.679431    1.887240
Ni       0.581810   -0.341298   -0.285055
C        1.948472   -1.640122   -0.172776
C        2.758173   -0.461063   -0.581205
H        1.805228   -2.437665   -0.901104
H        2.074090   -2.002474    0.848579
H        2.027873    0.463665   -0.730320
H        3.161591   -0.544263   -1.598357
C        3.819856    0.066420    0.404984
H        3.352246    0.096184    1.399601
C        4.278606    1.485692    0.043316
H        3.439602    2.192913    0.042955
H        5.022797    1.852171    0.759192
H        4.737370    1.509720   -0.953657
C        5.009131   -0.903891    0.460807
H        5.506211   -0.968944   -0.515849
H        5.752970   -0.565354    1.191027
H        4.689100   -1.912426    0.742692

33
Ni-L-c_113, G=-1172.363387 a.u.
C        4.490647    1.029256   -0.255853
C        3.206772    1.541964   -0.051794
C        2.118926    0.671079    0.019641
C        2.353069   -0.699932   -0.116778
C        3.622493   -1.222197   -0.319898
C        4.703631   -0.341575   -0.389701
H        5.327441    1.717971   -0.309343
H        3.069693    2.611403    0.048628
H        3.762192   -2.293288   -0.420715
H        5.703031   -0.732376   -0.547808
O        0.805595    1.086983    0.219696
C        0.570900    2.508585    0.388852
H       -0.500705    2.618808    0.542225
H        1.113942    2.871586    1.264695
H        0.877417    3.044488   -0.512584
Cl       0.967682   -1.818305   -0.024861
Ni      -0.662260   -0.316317    0.285961
C       -2.159423   -1.474780    0.379824
C       -2.841028   -0.171905    0.533622
H       -2.091513   -2.126421    1.251920
H       -2.301605   -2.008096   -0.562066
H       -1.993984    0.675114    0.522230
H       -3.237121   -0.008942    1.542844
C       -3.821554    0.284393   -0.567453
H       -3.352584    0.064056   -1.536741
C       -4.098552    1.791050   -0.487169
H       -3.181729    2.381343   -0.616450
H       -4.796882    2.096041   -1.272395
H       -4.545810    2.062327    0.476996
C       -5.119132   -0.532288   -0.454622
H       -5.616750   -0.350218    0.505711
H       -5.815160   -0.245515   -1.249244
H       -4.932434   -1.607968   -0.541773

33
Ni-L-c_114, G=-811.995774 a.u.
C        4.544705    0.560416   -0.303816
C        3.352918    1.268948   -0.106627
C        2.158574    0.560972    0.001973
C        2.205690   -0.826571   -0.090769
C        3.359440   -1.551642   -0.284075
C        4.555126   -0.831461   -0.392463
H        5.473912    1.114163   -0.388073
H        3.369693    2.350268   -0.040786
H        3.323372   -2.633845   -0.346770
H        5.487124   -1.364578   -0.545246
O        0.896879    1.109599    0.197506
F        0.977581   -1.495342    0.026134
C        0.793244    2.549100    0.320968
H       -0.263721    2.760192    0.472241
H        1.372812    2.888020    1.183239
H        1.145009    3.024348   -0.598058
Ni      -0.565954   -0.295610    0.299529
C       -1.983842   -1.537045    0.405365
C       -2.740666   -0.281114    0.544553
H       -1.860569   -2.171871    1.284207
H       -2.076134   -2.086347   -0.533934
H       -1.926851    0.618365    0.529523
H       -3.141980   -0.120042    1.551978
C       -3.732054    0.124162   -0.564904
H       -3.250104   -0.087820   -1.529557
C       -4.072975    1.618615   -0.502889
H       -3.181494    2.245861   -0.634890
H       -4.779853    1.884220   -1.294667
H       -4.536077    1.881522    0.456065
C       -4.993729   -0.746943   -0.445893
H       -5.502359   -0.575616    0.510573
H       -5.698143   -0.498867   -1.246106
H       -4.759764   -1.814229   -0.520336

41
Ni-L-c_115, G=-1133.331802 a.u.
C       -3.023517    2.025984    0.065075
C       -2.002380    1.080124   -0.011255
C       -2.278254   -0.293940    0.106715
C       -3.604750   -0.701107    0.304143
C       -4.634976    0.234516    0.382350
C       -4.337250    1.591598    0.262199
H       -2.823326    3.086223   -0.024126
H       -3.835308   -1.759025    0.397442
H       -5.658295   -0.092018    0.535226
H       -5.130573    2.330318    0.321353
C       -1.253033   -2.629930   -1.367172
H       -0.443036   -3.361190   -1.450051
H       -2.190962   -3.161007   -1.175373
H       -1.334785   -2.088972   -2.313703
C       -0.346804    2.839905   -0.351970
H        0.730260    2.892438   -0.501173
H       -0.863385    3.251917   -1.222789
H       -0.623439    3.382715    0.555636
C       -0.885436   -2.467870    1.524045
H       -1.834698   -3.002195    1.633140
H       -0.071620   -3.198343    1.481322
H       -0.734043   -1.825237    2.395432
O       -0.662172    1.435827   -0.206397
P       -0.872179   -1.451169   -0.008101
Ni       0.739325   -0.046512   -0.292838
C        2.192673   -1.231397   -0.401878
C        2.964267    0.050029   -0.558761
H        2.158515   -1.888740   -1.272401
H        2.372839   -1.782053    0.524304
H        2.217851    0.942495   -0.542220
H        3.387636    0.155323   -1.564801
C        4.001242    0.390295    0.534603
H        3.516761    0.224984    1.508155
C        4.438048    1.858856    0.452943
H        3.589060    2.543207    0.581103
H        5.167676    2.090919    1.235224
H        4.908120    2.079206   -0.513537
C        5.206082   -0.556398    0.424467
H        5.720240   -0.425546   -0.535798
H        5.929536   -0.348805    1.219589
H        4.908464   -1.607344    0.507197

35
Ni-L-c_116, G=-1149.051635 a.u.
C       -4.579156   -1.042632    0.358171
C       -5.083105    0.272654    0.319865
C       -4.351285    1.430163    0.159129
C       -3.274423   -1.482126    0.247341
C       -2.957876    1.587960   -0.002190
C       -2.044333   -0.788162    0.064490
C       -1.940535    0.650044   -0.046311
H       -5.318469   -1.828019    0.493704
H       -6.158447    0.383089    0.428276
H       -4.912494    2.360652    0.154060
H       -3.147252   -2.560061    0.308982
H       -2.655686    2.622568   -0.107328
O       -0.640337    1.079703   -0.216262
C       -0.344426    2.495401   -0.351673
H       -0.838276    2.899214   -1.238859
H       -0.647384    3.030724    0.551469
H        0.735005    2.554184   -0.470905
S       -0.645229   -1.783960   -0.020485
Ni       0.888508   -0.296761   -0.293796
C        2.383665   -1.435431   -0.388580
C        3.095332   -0.128971   -0.531186
H        2.347362   -2.085846   -1.262971
H        2.542007   -1.980075    0.543851
H        2.290925    0.726675   -0.529755
H        3.525111    0.008712   -1.530622
C        4.085047    0.273444    0.582591
H        3.593105    0.073861    1.545422
C        4.432591    1.766145    0.512867
H        3.540731    2.396959    0.626860
H        5.131209    2.039800    1.309815
H        4.906526    2.018977   -0.443751
C        5.347149   -0.598194    0.491663
H        5.869828   -0.433578   -0.458742
H        6.041729   -0.349626    1.300649
H        5.110730   -1.664928    0.566911

33
Ni-L-c_117, G=-1110.604612 a.u.
C       -4.521859    0.978578    0.273807
C       -3.243548    1.507033    0.067831
C       -2.153630    0.643691   -0.009749
C       -2.292278   -0.750489    0.112053
C       -3.587465   -1.250405    0.318633
C       -4.689599   -0.399975    0.398728
H       -5.373574    1.649473    0.334711
H       -3.119408    2.579633   -0.027986
H       -3.716991   -2.324567    0.415426
H       -5.679795   -0.817651    0.558923
O       -0.841406    1.100714   -0.213998
C       -0.635001    2.506549   -0.374204
H        0.434629    2.643968   -0.531352
H       -1.187022    2.878399   -1.243865
H       -0.948227    3.045599    0.526168
S       -0.895222   -1.837243    0.008369
Ni       0.605584   -0.311653   -0.289450
C        2.111606   -1.427972   -0.387383
C        2.826946   -0.113442   -0.547365
H        2.106683   -2.088248   -1.255244
H        2.306400   -1.964860    0.543031
H        2.038051    0.739771   -0.550705
H        3.269468    0.006567   -1.544796
C        3.828735    0.282338    0.556296
H        3.337514    0.095742    1.521999
C        4.195542    1.770738    0.481766
H        3.309622    2.409391    0.591736
H        4.900406    2.043346    1.275289
H        4.668159    2.013267   -0.479079
C        5.082713   -0.600618    0.474839
H        5.609280   -0.444071   -0.475772
H        5.780675   -0.361909    1.285443
H        4.829608   -1.663523    0.547244

37
Ni-L-c_118, G=-1150.261832 a.u.
C       -4.453051    1.227736    0.029790
C       -3.148578    1.727686    0.083149
C       -2.075476    0.841115    0.010104
C       -2.308408   -0.537723   -0.111655
C       -3.617122   -1.021812   -0.182754
C       -4.693807   -0.139006   -0.103126
H       -5.283784    1.924244    0.084197
H       -2.991407    2.795206    0.174252
H       -3.787616   -2.087379   -0.305458
H       -5.709470   -0.516488   -0.155653
O       -0.743858    1.253494    0.043390
C       -0.472659    2.664413    0.220730
H        0.610816    2.757493    0.267999
H       -0.861437    3.230437   -0.629685
H       -0.916792    3.013584    1.156199
S       -0.922546   -1.676325   -0.228807
C       -0.834252   -2.346651    1.487417
H        0.037810   -3.003360    1.524970
H       -0.738362   -1.542439    2.217681
H       -1.738459   -2.929321    1.674124
Ni       0.672782   -0.160581   -0.313332
C        2.146403   -1.279676   -0.675314
C        2.848371    0.035415   -0.674018
H        2.042318   -1.795157   -1.630626
H        2.374632   -1.955424    0.152187
H        2.045781    0.877321   -0.476554
H        3.191909    0.331249   -1.672293
C        3.924419    0.281372    0.405939
H        3.513346   -0.067388    1.364442
C        4.262090    1.772462    0.533640
H        3.382396    2.366912    0.814226
H        5.023912    1.932082    1.302991
H        4.654966    2.172481   -0.409179
C        5.175778   -0.549443    0.081479
H        5.616680   -0.237972   -0.873410
H        5.934956   -0.412792    0.858263
H        4.949269   -1.619086    0.016124

37
Ni-L-c_119, G=-1478.419782 a.u.
C        4.690260    0.380009   -0.356616
C        3.499376    1.083316   -0.182639
C        2.269799    0.413241   -0.058707
C        2.308164   -0.981968   -0.118823
C        3.475277   -1.715198   -0.291011
C        4.677790   -1.015307   -0.410667
H        5.626981    0.920119   -0.449813
H        3.524587    2.168800   -0.142235
H        3.452114   -2.798886   -0.331106
H        5.602448   -1.567501   -0.546001
P        0.675372    1.296490    0.172200
C        0.581850    2.487904   -1.231308
H       -0.317997    3.101456   -1.120697
H        1.455167    3.147053   -1.257312
H        0.516705    1.943567   -2.177591
C        0.929188    2.362856    1.654121
H        0.034914    2.973985    1.812769
H        1.083985    1.738841    2.538803
H        1.790901    3.025854    1.528787
Cl       0.782030   -1.929283    0.031768
Ni      -0.845626   -0.389842    0.291297
C       -2.313718   -1.644206    0.430511
C       -3.016524   -0.364767    0.539486
H       -2.203615   -2.257152    1.324953
H       -2.420404   -2.208851   -0.496787
H       -2.177318    0.532970    0.504283
H       -3.408900   -0.164471    1.543378
C       -3.995242    0.050510   -0.578577
H       -3.519198   -0.194084   -1.538612
C       -4.290511    1.555590   -0.546143
H       -3.379337    2.152284   -0.682636
H       -4.985780    1.828376   -1.345926
H       -4.749854    1.849218    0.405816
C       -5.285315   -0.775886   -0.448910
H       -5.787653   -0.573821    0.505003
H       -5.981971   -0.517180   -1.252778
H       -5.085695   -1.851099   -0.505966

39
Ni-L-c_120, G=-1455.097890 a.u.
C        4.485335   -1.602992   -0.341721
C        3.144452   -1.872301   -0.199036
C        2.011824   -1.000835   -0.052149
C        5.156472   -0.354028   -0.385931
C        2.088311    0.439657   -0.026102
C        4.592577    0.895435   -0.292858
C        3.220515    1.225070   -0.132649
H        5.124717   -2.477600   -0.434064
H        2.883956   -2.928011   -0.195515
H        6.235844   -0.398161   -0.506855
H        5.269719    1.743921   -0.347196
C        0.394974    2.498352   -1.243747
H        0.351640    1.941824   -2.184378
H       -0.517587    3.097357   -1.159146
H        1.254346    3.176076   -1.263866
H        3.048476    2.298800   -0.087285
C        0.709013    2.411067    1.645846
H       -0.196411    3.008307    1.795083
H        0.864266    1.798762    2.538806
H        1.557823    3.090996    1.521505
S        0.512657   -1.842986    0.095094
P        0.449398    1.320801    0.177960
Ni      -1.045375   -0.336708    0.303963
C       -2.469635   -1.618348    0.442540
C       -3.232884   -0.354104    0.529492
H       -2.381071   -2.224727    1.343362
H       -2.574424   -2.203149   -0.472016
H       -2.464620    0.567892    0.501750
H       -3.668626   -0.185282    1.521518
C       -4.224092   -0.023344   -0.606733
H       -3.715671   -0.240805   -1.557083
C       -4.624035    1.457774   -0.595371
H       -3.753048    2.114635   -0.718553
H       -5.321169    1.677538   -1.410207
H       -5.120145    1.726529    0.345630
C       -5.456762   -0.934032   -0.496152
H       -5.991690   -0.756762    0.445175
H       -6.153595   -0.735334   -1.317094
H       -5.182117   -1.993450   -0.534016

37
Ni-L-c_121, G=-1416.653837 a.u.
C        4.709077    0.304639   -0.379836
C        3.535318    1.031944   -0.203302
C        2.299576    0.381451   -0.068144
C        2.226055   -1.028978   -0.108746
C        3.422615   -1.751391   -0.288206
C        4.640769   -1.093645   -0.421129
H        5.662162    0.815114   -0.483886
H        3.581489    2.119005   -0.170125
H        3.382263   -2.836438   -0.321729
H        5.548823   -1.675817   -0.558640
P        0.725160    1.268006    0.166520
C        0.642265    2.487566   -1.224571
H       -0.242099    3.122899   -1.107203
H        1.533162    3.123736   -1.259552
H        0.557231    1.946103   -2.171218
C        0.997650    2.362898    1.634765
H        0.117558    2.995280    1.792988
H        1.141594    1.740843    2.522936
H        1.876478    3.003538    1.504854
S        0.697870   -1.927540    0.057433
Ni      -0.809284   -0.365029    0.298318
C       -2.269094   -1.595738    0.437686
C       -3.002722   -0.304988    0.548644
H       -2.214093   -2.218743    1.329434
H       -2.418332   -2.166686   -0.479342
H       -2.225250    0.592136    0.524943
H       -3.442094   -0.145995    1.541822
C       -4.002070    0.048405   -0.571890
H       -3.505207   -0.168081   -1.528390
C       -4.379417    1.535830   -0.550437
H       -3.496651    2.175801   -0.673535
H       -5.080215    1.775983   -1.357982
H       -4.861691    1.806465    0.398105
C       -5.250326   -0.840051   -0.465545
H       -5.779332   -0.658131    0.479212
H       -5.948861   -0.630735   -1.283926
H       -4.988488   -1.902556   -0.504151

41
Ni-L-c_122, G=-1456.315145 a.u.
C        4.621397    0.706399   -0.413201
C        3.416420    1.343975   -0.121631
C        2.213381    0.622350   -0.076407
C        2.252508   -0.758900   -0.333442
C        3.454796   -1.399528   -0.650222
C        4.639988   -0.665015   -0.678972
H        5.542889    1.279565   -0.442541
H        3.415399    2.413351    0.071501
H        3.467104   -2.460919   -0.880495
H        5.574392   -1.162383   -0.920034
P        0.595801    1.417869    0.273140
C        0.438100    2.756662   -0.986532
H       -0.480759    3.321231   -0.798365
H        1.288200    3.445161   -0.948497
H        0.377892    2.319780   -1.987325
C        0.828522    2.333810    1.857575
H       -0.083601    2.894612    2.085473
H        1.013916    1.629374    2.673360
H        1.665956    3.036010    1.796179
S        0.733114   -1.751111   -0.333917
C        0.981267   -2.785873    1.168266
H        1.077644   -2.164284    2.059392
H        0.108821   -3.437090    1.250297
H        1.876505   -3.394456    1.027441
Ni      -0.860673   -0.313004    0.198793
C       -2.308880   -1.584614    0.186160
C       -3.038485   -0.330066    0.455833
H       -2.236377   -2.310302    0.996648
H       -2.438794   -2.036809   -0.797857
H       -2.240532    0.571674    0.544392
H       -3.453352   -0.283676    1.469731
C       -4.030601    0.186845   -0.608273
H       -3.540518    0.088314   -1.587500
C       -4.382187    1.663293   -0.384268
H       -3.492453    2.304565   -0.430563
H       -5.081699    2.014260   -1.149355
H       -4.858107    1.813430    0.592789
C       -5.290024   -0.693909   -0.603997
H       -5.807204   -0.634407    0.361657
H       -5.990006   -0.360438   -1.376974
H       -5.050520   -1.745280   -0.795304

31
Ni-L-c_123, G=-1494.145302 a.u.
C       -4.575449   -1.148407    0.361337
C       -5.191253    0.125508    0.328855
C       -4.572855    1.345054    0.169520
C       -3.245111   -1.487455    0.245800
C       -3.193034    1.607784    0.002774
C       -2.064515   -0.694509    0.058875
C       -2.124606    0.736811   -0.044325
H       -5.251230   -1.988869    0.497804
H       -6.271954    0.135924    0.442832
H       -5.209218    2.225502    0.169468
H       -3.035561   -2.552489    0.305236
H       -2.941424    2.659421   -0.104601
S       -0.608116   -1.599704   -0.027758
Cl      -0.573120    1.581196   -0.274767
Ni       0.986358   -0.152850   -0.314611
C        2.416645   -1.383429   -0.383581
C        3.184256   -0.115996   -0.535734
H        2.337390   -2.038416   -1.251458
H        2.527114   -1.921156    0.559384
H        2.422712    0.784418   -0.561845
H        3.627694   -0.011572   -1.533193
C        4.174254    0.263641    0.586866
H        3.659238    0.103431    1.544932
C        4.586640    1.738458    0.494741
H        3.721967    2.409006    0.580676
H        5.283977    1.994834    1.298412
H        5.087301    1.950978   -0.457986
C        5.397153   -0.664963    0.529275
H        5.938148   -0.543062   -0.417248
H        6.091997   -0.429261    1.341773
H        5.113957   -1.718931    0.623647

35
Ni-L-c_124, G=-1472.034871 a.u.
C       -4.551287   -1.286383    0.423109
C       -5.183049   -0.039944    0.188133
C       -4.576662    1.150921   -0.136780
C       -3.215644   -1.615088    0.378407
C       -3.194055    1.407593   -0.312085
C       -2.047371   -0.829477    0.097566
C       -2.090306    0.582496   -0.190899
H       -5.219296   -2.107389    0.671451
H       -6.266603   -0.031626    0.273123
H       -5.226930    2.008028   -0.289411
H       -2.990610   -2.656020    0.597425
H       -2.971985    2.433904   -0.596202
S       -0.578428   -1.722486    0.135259
S       -0.509603    1.414992   -0.525976
C       -0.342080    2.482091    0.966995
H       -0.328660    1.877006    1.874499
H        0.608683    3.008198    0.853370
H       -1.154188    3.210910    0.993719
Ni       0.982408   -0.289174   -0.328560
C        2.408801   -1.549502   -0.308390
C        3.175726   -0.307664   -0.584873
H        2.312889   -2.277642   -1.113613
H        2.537049   -2.003023    0.675514
H        2.414329    0.599835   -0.670958
H        3.596055   -0.286406   -1.597424
C        4.191653    0.165664    0.476924
H        3.700137    0.087579    1.457553
C        4.602675    1.626511    0.251372
H        3.739689    2.303923    0.295755
H        5.316531    1.950722    1.015206
H        5.082511    1.756482   -0.726528
C        5.414479   -0.764743    0.471572
H        5.932748   -0.725059   -0.494506
H        6.128287   -0.461479    1.244441
H        5.133156   -1.806016    0.661449

29
Ni-L-c_125, G=-1455.701246 a.u.
C       -3.634337   -1.181791    0.345117
C       -2.400756   -0.580208    0.121524
C       -2.199603    0.795660   -0.048316
C       -3.373714    1.580399    0.022545
C       -4.623208    1.013079    0.244668
C       -4.765082   -0.369839    0.407645
H       -3.706808   -2.257979    0.466774
H       -3.275750    2.654422   -0.102672
H       -5.498189    1.655806    0.291469
H       -5.740514   -0.813662    0.580981
S       -0.635183    1.557521   -0.332465
Cl      -0.964700   -1.661391    0.046981
Ni       0.714719   -0.240049   -0.312818
C        2.193598   -1.478070   -0.347229
C        2.874450   -0.183011   -0.540347
H        2.149917   -2.160739   -1.196104
H        2.335671   -1.976097    0.613380
H        2.043507    0.691448   -0.600248
H        3.307246   -0.061005   -1.540773
C        3.824056    0.321284    0.564848
H        3.328183    0.134626    1.527660
C        4.089468    1.827767    0.442854
H        3.160932    2.405887    0.517976
H        4.761709    2.169452    1.237496
H        4.562404    2.068291   -0.518207
C        5.133271   -0.481734    0.528157
H        5.659666   -0.328174   -0.422800
H        5.803618   -0.163115    1.334284
H        4.950261   -1.555688    0.641656

33
Ni-L-c_126, G=-1433.591612 a.u.
C       -2.311934    0.354280   -0.331885
C       -2.123414   -0.970118    0.113876
C       -3.264948   -1.800179    0.129793
C       -4.506702   -1.331810   -0.285193
C       -4.664121   -0.016861   -0.740912
C       -3.555336    0.824366   -0.769818
H       -3.154796   -2.825196    0.470889
H       -5.362636   -2.001729   -0.262240
H       -5.632318    0.342056   -1.076843
H       -3.648106    1.844573   -1.134484
S       -0.901487    1.472889   -0.371383
S       -0.557567   -1.606332    0.626586
C       -1.202978    2.453668    1.157406
H       -1.279681    1.788063    2.018415
H       -0.360039    3.137504    1.280008
H       -2.126550    3.023111    1.030995
Ni       0.757590    0.174725    0.234913
C        2.217386    1.405482    0.022087
C        2.938659    0.172264    0.437569
H        2.215330    2.237724    0.728380
H        2.356582    1.725611   -1.012133
H        2.150343   -0.685884    0.673751
H        3.406225    0.260081    1.426270
C        3.888967   -0.488290   -0.582554
H        3.365988   -0.502182   -1.549272
C        4.219199   -1.935724   -0.194015
H        3.313151   -2.550188   -0.133591
H        4.887196   -2.395126   -0.931132
H        4.722505   -1.976912    0.780906
C        5.164576    0.353768   -0.733334
H        5.718747    0.395854    0.213519
H        5.829314   -0.081329   -1.488255
H        4.934965    1.381693   -1.034103

33
Ni-L-c_127, G=-1495.353769 a.u.
C        3.489040   -1.507579   -0.292018
C        2.311313   -0.798895   -0.089466
C        2.228598    0.587330   -0.250333
C        3.385325    1.272033   -0.648163
C        4.581318    0.583153   -0.848060
C        4.632723   -0.800261   -0.670024
H        3.515547   -2.584113   -0.161325
H        3.339047    2.345187   -0.806869
H        5.468852    1.127376   -1.153995
H        5.559986   -1.340246   -0.832807
S        0.703282    1.507458   -0.012763
C        0.953112    2.208499    1.674372
H        1.816936    2.875308    1.653295
H        0.055139    2.785808    1.907632
H        1.096133    1.415932    2.410263
Cl       0.862255   -1.737864    0.382326
Ni      -0.795552   -0.217436    0.324784
C       -2.263462   -1.423051    0.571705
C       -2.980499   -0.145449    0.444374
H       -2.214665   -1.895919    1.553098
H       -2.322427   -2.124225   -0.262326
H       -2.153109    0.732199    0.328658
H       -3.440215    0.189337    1.381865
C       -3.892722    0.078573   -0.780567
H       -3.355752   -0.298883   -1.662127
C       -4.199002    1.566748   -0.992570
H       -3.285686    2.150234   -1.165103
H       -4.846666    1.704320   -1.863720
H       -4.717720    1.992454   -0.124688
C       -5.180674   -0.741973   -0.603414
H       -5.743689   -0.406179    0.276002
H       -5.827581   -0.620659   -1.478059
H       -4.969938   -1.810148   -0.484106

35
Ni-L-c_128, G=-764.300188 a.u.
C       -3.718213   -0.443174   -0.297060
C       -2.243741    1.612484   -0.249315
C       -3.396696   -1.748120   -0.134687
C       -1.450414   -0.598302    0.057083
H       -4.017616   -2.630813   -0.150999
N       -2.013816   -1.816615    0.079088
N       -2.514269    0.250512   -0.176844
C       -1.295114   -3.072482    0.301032
H       -1.675097   -3.563194    1.200844
H       -1.427811   -3.732364   -0.560156
H       -0.237059   -2.846744    0.428060
H       -3.079719    2.285310   -0.434269
H       -4.665480    0.039917   -0.481700
N       -1.029005    1.983420   -0.093090
C       -0.692686    3.404731   -0.160380
H       -0.232181    3.705701    0.784046
H        0.035748    3.559815   -0.960371
H       -1.577103    4.023341   -0.348005
Ni       0.182956    0.497883    0.219130
C        1.853123    1.405969    0.411102
C        2.287349    0.005856    0.575750
H        1.876662    2.049534    1.291234
H        2.157261    1.912359   -0.507082
H        1.307690   -0.700405    0.494467
H        2.589060   -0.238906    1.600914
C        3.244112   -0.603291   -0.470947
H        2.881601   -0.298516   -1.463036
C        3.258003   -2.136123   -0.406813
H        2.264154   -2.559629   -0.602843
H        3.942896   -2.549039   -1.154144
H        3.590904   -2.488816    0.577376
C        4.653417   -0.024555   -0.269051
H        5.052552   -0.297735    0.715644
H        5.339311   -0.417675   -1.026580
H        4.656249    1.067953   -0.343398

31
Ni-L-c_129, G=-744.883190 a.u.
C        3.779649   -0.020801   -0.325293
C        2.130591   -1.945804   -0.300333
C        3.555931    1.297153   -0.136553
C        1.518262    0.308542    0.053217
H        4.241025    2.131663   -0.141313
N        2.178268    1.470007    0.090786
N        2.521071   -0.626033   -0.207198
C        1.564185    2.777273    0.339540
H        1.992075    3.219304    1.242892
H        1.743787    3.436445   -0.513485
H        0.492826    2.633629    0.473412
O        0.944723   -2.239424   -0.152622
H        2.900190   -2.695157   -0.504968
H        4.685815   -0.571811   -0.526260
Ni      -0.192102   -0.662635    0.207406
C       -1.873289   -1.554881    0.374703
C       -2.290458   -0.165090    0.571761
H       -1.853797   -2.225289    1.234182
H       -2.132232   -2.041771   -0.566979
H       -1.277077    0.529553    0.517969
H       -2.584115    0.067467    1.602008
C       -3.212407    0.500205   -0.470367
H       -2.848745    0.207020   -1.465226
C       -3.179732    2.030584   -0.368113
H       -2.171264    2.428204   -0.543036
H       -3.843135    2.481490   -1.112631
H       -3.513357    2.369528    0.620547
C       -4.640297   -0.041778   -0.294531
H       -5.040484    0.217392    0.693389
H       -5.305957    0.392460   -1.047499
H       -4.674479   -1.131206   -0.398704

31
Ni-L-c_130, G=-1067.851118 a.u.
C        3.726174    0.542417   -0.291714
C        2.480866   -1.622971   -0.293717
C        3.295147    1.807118   -0.109296
C        1.436029    0.504286    0.053676
H        3.837513    2.740621   -0.105998
N        1.904816    1.756462    0.097978
N        2.581510   -0.263087   -0.191029
C        1.095722    2.953906    0.336717
H        1.435525    3.451521    1.248731
H        1.190883    3.636486   -0.511618
H        0.055463    2.652572    0.449557
H        3.406478   -2.162016   -0.484836
H        4.710467    0.141254   -0.478743
S        1.031811   -2.396809   -0.133399
Ni      -0.199544   -0.563626    0.218723
C       -1.867369   -1.487452    0.415739
C       -2.323372   -0.091996    0.577164
H       -1.870717   -2.131354    1.295788
H       -2.155334   -2.003516   -0.501992
H       -1.362376    0.628460    0.504616
H       -2.639261    0.141516    1.600774
C       -3.287341    0.490914   -0.478844
H       -2.907399    0.197000   -1.467653
C       -3.342761    2.022504   -0.412561
H       -2.359929    2.473634   -0.603017
H       -4.034376    2.417596   -1.163205
H       -3.690799    2.364794    0.570006
C       -4.682528   -0.125494   -0.290586
H       -5.097902    0.135686    0.690582
H       -5.371034    0.250764   -1.054169
H       -4.656621   -1.217550   -0.366795

34
Ni-L-c_131, G=-747.093857 a.u.
C        2.442730    0.503511   -0.133481
C        3.803417    0.279022   -0.315712
C        4.274429   -1.037565   -0.321409
C        3.366129   -2.076874   -0.144538
C        2.012153   -1.776181    0.033140
N        1.556843   -0.516902    0.038974
H        5.331097   -1.241765   -0.461410
H        4.478342    1.118247   -0.449738
H        3.686986   -3.112832   -0.141694
H        1.275727   -2.557835    0.174050
C        1.837772    1.838725   -0.107826
H        2.471076    2.719425   -0.236533
N        0.570183    1.923982    0.068458
C       -0.080753    3.229549    0.105281
H       -0.842960    3.267903   -0.679504
H       -0.585026    3.346749    1.069862
H        0.630427    4.050614   -0.036646
Ni      -0.244839    0.118591    0.267293
C       -1.244041   -1.476506    0.482577
C       -2.334636   -0.477016    0.578341
H       -0.978992   -2.017005    1.392785
H       -1.231062   -2.100863   -0.413732
H       -1.842538    0.608915    0.477076
H       -2.753065   -0.390057    1.587898
C       -3.433699   -0.474121   -0.505475
H       -2.934448   -0.583358   -1.478940
C       -4.223679    0.841185   -0.506599
H       -3.574969    1.705355   -0.700211
H       -4.994777    0.828320   -1.283196
H       -4.725532    1.002954    0.455445
C       -4.359551   -1.682455   -0.294964
H       -4.874113   -1.619108    0.671816
H       -5.124910   -1.715993   -1.077070
H       -3.806585   -2.627421   -0.322508

32
Ni-L-c_132, G=-708.588928 a.u.
C       -2.620309   -0.203225   -0.154144
C       -3.705456   -1.097486   -0.240598
C       -3.174161   -2.371245   -0.011683
C       -1.790922   -2.196550    0.203983
N       -1.453276   -0.896629    0.119229
H       -4.738234   -0.841721   -0.443162
H       -3.709778   -3.311860    0.000295
H       -1.047514   -2.957074    0.413980
C       -2.469854    1.195430   -0.278793
H       -3.323425    1.843672   -0.492082
N       -1.274638    1.712132   -0.132366
C       -1.064242    3.142348   -0.247783
H       -2.004760    3.668156   -0.461424
H       -0.643841    3.541824    0.682489
H       -0.351859    3.359142   -1.052308
Ni       0.029501    0.369676    0.230613
C        1.640850    1.358380    0.379595
C        2.158367   -0.025336    0.596837
H        1.680678    2.034881    1.235406
H        1.950724    1.843144   -0.549713
H        1.249433   -0.781284    0.565633
H        2.512691   -0.197649    1.621037
C        3.147012   -0.600436   -0.438216
H        2.749419   -0.359790   -1.434588
C        3.267293   -2.126280   -0.324496
H        2.298541   -2.617206   -0.478144
H        3.963983   -2.522108   -1.072055
H        3.641140   -2.419422    0.665344
C        4.516940    0.077320   -0.288454
H        4.952652   -0.136675    0.696367
H        5.217351   -0.287869   -1.048336
H        4.439051    1.164868   -0.391453

30
Ni-L-c_133, G=-727.669151 a.u.
C        2.476861   -0.502682   -0.174573
C        3.806449   -0.112927   -0.299117
C        4.120765    1.240569   -0.127606
C        3.092708    2.132575    0.158869
C        1.776527    1.657140    0.267816
N        1.468462    0.368559    0.105552
H        5.146273    1.584070   -0.216627
H        4.574194   -0.847117   -0.523521
H        3.290142    3.189929    0.299870
H        0.956337    2.331465    0.490636
C        2.015443   -1.886199   -0.328659
H        2.726247   -2.689051   -0.557223
O        0.813945   -2.154790   -0.200297
Ni      -0.282876   -0.626104    0.201653
C       -1.976136   -1.460178    0.319910
C       -2.367220   -0.060864    0.572059
H       -1.996188   -2.164710    1.152006
H       -2.253454   -1.901624   -0.639043
H       -1.354550    0.601444    0.556490
H       -2.674478    0.127465    1.607434
C       -3.272293    0.656728   -0.450561
H       -2.902953    0.399061   -1.453237
C       -3.218255    2.181016   -0.285147
H       -2.201896    2.570349   -0.430954
H       -3.865545    2.671850   -1.018417
H       -3.558908    2.484456    0.712526
C       -4.708545    0.127363   -0.309399
H       -5.115283    0.353430    0.683933
H       -5.360638    0.599619   -1.051132
H       -4.757380   -0.956581   -0.457074

32
Ni-L-c_134, G=-728.816836 a.u.
C        2.169130    1.604698   -0.131050
H        2.849409    2.448582   -0.258741
N        0.902709    1.760956    0.064460
C        0.340729    3.108510    0.122449
H       -0.424476    3.212070   -0.653450
H       -0.140458    3.255014    1.094747
H        1.106153    3.878886   -0.020972
C        2.704378    0.274375   -0.181438
C        3.920891   -0.321247   -0.356435
O        1.741352   -0.717292   -0.003095
C        3.710889   -1.735560   -0.284860
H        4.861598    0.187129   -0.517904
C        2.383977   -1.934550   -0.070660
H        4.461326   -2.507146   -0.381844
H        1.758205   -2.804114    0.051671
Ni      -0.067332    0.037866    0.263553
C       -1.166655   -1.503520    0.479956
C       -2.175486   -0.437549    0.587211
H       -0.907259   -2.054124    1.385536
H       -1.181801   -2.115353   -0.424590
H       -1.590078    0.624126    0.486966
H       -2.571641   -0.308945    1.601219
C       -3.271481   -0.327741   -0.493221
H       -2.787518   -0.480224   -1.468240
C       -3.939726    1.053313   -0.487544
H       -3.217970    1.856258   -0.685585
H       -4.713177    1.109234   -1.259606
H       -4.419911    1.258076    0.477265
C       -4.300221   -1.449738   -0.277440
H       -4.800762   -1.343685    0.692775
H       -5.070206   -1.410041   -1.054541
H       -3.834474   -2.440292   -0.312459

34
Ni-L-c_135, G=-1033.679283 a.u.
C        2.507253    0.174996   -0.139842
C        3.816666   -0.288585   -0.308809
C        4.079543   -1.657365   -0.301578
C        3.018138   -2.538818   -0.124020
C        1.734101   -2.018751    0.040135
N        1.465582   -0.702223    0.035412
H        5.093255   -2.022924   -0.432064
H        4.617566    0.430409   -0.444370
H        3.164412   -3.613094   -0.109764
H        0.891378   -2.681903    0.181110
C        2.212586    1.602713   -0.144802
H        3.045718    2.287613   -0.279217
C        0.449740    3.899508    0.028643
H       -0.226646    4.193599   -0.780486
H        0.017612    4.240772    0.975020
H        1.421796    4.376880   -0.119492
P        0.618096    2.068933    0.055588
Ni      -0.343962    0.012041    0.271797
C       -1.380167   -1.578564    0.488151
C       -2.440567   -0.556819    0.586498
H       -1.103797   -2.114150    1.397086
H       -1.363209   -2.190485   -0.415794
H       -1.925165    0.523764    0.492065
H       -2.853741   -0.461752    1.597616
C       -3.536019   -0.519793   -0.501372
H       -3.035937   -0.634291   -1.473672
C       -4.293071    0.814659   -0.494826
H       -3.623125    1.663794   -0.681024
H       -5.061951    0.824801   -1.273577
H       -4.793978    0.981325    0.466839
C       -4.491481   -1.706799   -0.301071
H       -5.004962   -1.639160    0.665925
H       -5.256831   -1.713947   -1.083806
H       -3.962316   -2.665143   -0.337035

30
Ni-L-c_136, G=-1050.640803 a.u.
C        2.513754   -0.232655   -0.152343
C        3.780214    0.350590   -0.260382
C        3.909360    1.733361   -0.102776
C        2.767071    2.481699    0.157105
C        1.528816    1.828293    0.252047
N        1.393031    0.507906    0.103064
H        4.881791    2.208494   -0.182051
H        4.645301   -0.272199   -0.463909
H        2.813564    3.557500    0.287759
H        0.623364    2.390539    0.454099
C        2.320641   -1.660123   -0.304625
H        3.192384   -2.280123   -0.508909
S        0.840343   -2.374222   -0.179490
Ni      -0.308149   -0.544258    0.221846
C       -2.018389   -1.351624    0.376722
C       -2.407146    0.067410    0.589155
H       -2.076084   -2.026368    1.231953
H       -2.335867   -1.816460   -0.558889
H       -1.421696    0.727690    0.562604
H       -2.735027    0.268491    1.615951
C       -3.326316    0.733079   -0.457832
H       -2.944588    0.457680   -1.451465
C       -3.305296    2.262021   -0.333607
H       -2.296304    2.668346   -0.484866
H       -3.958577    2.720094   -1.082698
H       -3.657234    2.584805    0.654040
C       -4.752590    0.179566   -0.313654
H       -5.171787    0.426183    0.669607
H       -5.408407    0.616169   -1.073753
H       -4.780080   -0.909106   -0.429622

28
Ni-L-c_137, G=-689.184850 a.u.
C        2.669993   -0.213331   -0.194026
C        3.846088    0.574657   -0.259359
C        3.450782    1.875972    0.026490
C        2.049682    1.833179    0.255493
N        1.578824    0.589776    0.125030
H        4.844576    0.222811   -0.486531
H        4.076614    2.758084    0.069895
H        1.394118    2.659518    0.506101
C        2.370074   -1.568081   -0.369715
H        3.143902   -2.301848   -0.622568
O        1.176354   -1.997257   -0.239996
Ni      -0.003648   -0.561007    0.197811
C       -1.644335   -1.498734    0.303864
C       -2.111252   -0.117025    0.585614
H       -1.667398   -2.216868    1.124196
H       -1.935227   -1.932858   -0.654737
H       -1.162288    0.606943    0.594955
H       -2.456203    0.026135    1.617408
C       -3.062889    0.553183   -0.425790
H       -2.668525    0.343122   -1.430098
C       -3.116634    2.075366   -0.237578
H       -2.126537    2.530777   -0.362666
H       -3.790092    2.537004   -0.968301
H       -3.484347    2.336325    0.763442
C       -4.462101   -0.070697   -0.316151
H       -4.895066    0.112673    0.675940
H       -5.139897    0.362964   -1.060249
H       -4.430521   -1.153892   -0.473779

28
Ni-L-c_138, G=-1012.165348 a.u.
C        2.677206    0.138853   -0.163844
C        3.711333    1.124816   -0.216164
C        3.106373    2.340216    0.036680
C        1.719957    2.063307    0.236473
N        1.459009    0.763403    0.118914
H        4.758030    0.933944   -0.416030
H        3.572322    3.316019    0.079345
H        0.933342    2.775735    0.458489
C        2.691972   -1.232628   -0.333839
H        3.627014   -1.744884   -0.553779
S        1.272376   -2.166714   -0.207977
Ni      -0.066485   -0.450821    0.225814
C       -1.694025   -1.411130    0.370726
C       -2.209818   -0.026265    0.601195
H       -1.727688   -2.096090    1.219171
H       -1.998182   -1.887985   -0.563644
H       -1.302963    0.723096    0.589018
H       -2.576884    0.128600    1.623843
C       -3.190378    0.554197   -0.438461
H       -2.779387    0.328930   -1.432988
C       -3.322303    2.077493   -0.306348
H       -2.355478    2.577424   -0.444070
H       -4.014064    2.478758   -1.055548
H       -3.707815    2.355459    0.683392
C       -4.558114   -0.133278   -0.314978
H       -5.007800    0.066082    0.666607
H       -5.250627    0.236916   -1.079639
H       -4.472540   -1.218906   -0.430369

28
Ni-L-c_139, G=-709.402211 a.u.
C        2.759237   -0.275911   -0.197671
C        3.946431    0.415978   -0.259534
C        3.646173    1.777624    0.016491
C        2.298209    1.847818    0.231777
O        1.732464    0.612681    0.107457
H        4.918389   -0.006647   -0.477254
H        4.340906    2.604791    0.052105
H        1.623872    2.656507    0.471070
C        2.322062   -1.622146   -0.356446
H        3.049346   -2.403463   -0.598826
O        1.116693   -1.929426   -0.223107
Ni      -0.089369   -0.525751    0.199862
C       -1.710095   -1.461935    0.302642
C       -2.204424   -0.091971    0.579949
H       -1.676962   -2.180868    1.121936
H       -1.953820   -1.905696   -0.664265
H       -1.256527    0.636547    0.577304
H       -2.530364    0.045361    1.617663
C       -3.168848    0.561277   -0.432418
H       -2.775320    0.357845   -1.438386
C       -3.249370    2.080480   -0.234815
H       -2.270990    2.560913   -0.366962
H       -3.934976    2.526968   -0.961420
H       -3.619145    2.331769    0.766870
C       -4.552297   -0.096916   -0.306804
H       -4.980021    0.072639    0.688882
H       -5.241637    0.330431   -1.041866
H       -4.506150   -1.177905   -0.476805

28
Ni-L-c_140, G=-1032.368076 a.u.
C        2.206081   -1.903680   -0.070054
C        3.553235   -1.844928   -0.279962
C        3.898967   -0.469368   -0.351637
C        2.741128    0.261323   -0.181435
O        1.682499   -0.638671   -0.005686
H        1.501842   -2.712054    0.050156
H        4.218877   -2.691469   -0.372159
H        4.884800   -0.052800   -0.509732
C        2.414546    1.631334   -0.146566
H        3.234746    2.334735   -0.283245
S        0.875764    2.211904    0.088348
Ni      -0.129686    0.128652    0.273980
C       -1.238347   -1.423887    0.465261
C       -2.236121   -0.354152    0.590742
H       -0.970211   -1.984714    1.361910
H       -1.246473   -2.013285   -0.454050
H       -1.643470    0.709492    0.514832
H       -2.629145   -0.239410    1.607659
C       -3.326071   -0.207761   -0.492043
H       -2.839487   -0.346263   -1.467812
C       -3.974948    1.182166   -0.458972
H       -3.242621    1.979173   -0.638892
H       -4.745419    1.262632   -1.231712
H       -4.455453    1.372748    0.508484
C       -4.369223   -1.321313   -0.301598
H       -4.870944   -1.229233    0.669337
H       -5.136515   -1.253936   -1.079358
H       -3.916996   -2.317376   -0.357347

39
Ni-L-c_141, G=-879.393601 a.u.
C       -3.020894    1.113148    0.129621
C       -1.946063   -1.139228    0.080792
C       -3.212218   -1.697688    0.263566
C       -4.350723   -0.859175    0.375752
C       -4.296910    0.518620    0.314996
C       -2.478015    2.379292    0.009144
C       -0.734488    0.918019   -0.152866
H       -3.321740   -2.773039    0.318620
H       -5.317352   -1.337087    0.517134
H       -5.182324    1.136812    0.402802
H       -2.943879    3.351571    0.028085
N       -1.105048    2.221092   -0.159171
N       -1.916495    0.259766    0.024108
C       -0.185957    3.335278   -0.325309
H       -0.449579    3.916294   -1.215090
H       -0.219481    3.990518    0.551247
H        0.822600    2.937703   -0.440665
N       -0.732460   -1.688924   -0.054319
C       -0.664858   -3.138138   -0.012471
H        0.368823   -3.459104   -0.137690
H       -1.032459   -3.538373    0.946300
H       -1.264427   -3.599499   -0.813811
Ni       0.677985   -0.432535   -0.279462
C        2.211639   -1.565671   -0.423924
C        2.849308   -0.229327   -0.536862
H        2.216727   -2.191790   -1.317090
H        2.422639   -2.124768    0.490332
H        1.998187    0.607473   -0.485701
H        3.253223   -0.021849   -1.536104
C        3.840982    0.199233    0.563874
H        3.385847   -0.063367    1.529404
C        4.097873    1.712270    0.548942
H        3.170771    2.277686    0.706002
H        4.799857    2.000860    1.339569
H        4.529616    2.029747   -0.409508
C        5.153977   -0.584564    0.420295
H        5.644406   -0.353273   -0.534534
H        5.852963   -0.326699    1.224445
H        4.978098   -1.664770    0.453554

43
Ni-L-c_142, G=-919.063472 a.u.
C        2.924709    1.336842   -0.121445
C        2.036822   -0.950706   -0.107544
C        3.291556   -1.438406   -0.289711
C        4.406745   -0.534864   -0.394641
C        4.237909    0.819083   -0.313096
C        2.320929    2.566817    0.011955
C        0.652650    1.020334    0.153135
H        3.460836   -2.506922   -0.355725
H        5.397497   -0.951358   -0.540372
H        5.075760    1.502824   -0.390297
H        2.741540    3.560028    0.004068
N        0.964832    2.339137    0.174564
N        1.865236    0.415873   -0.028029
C       -0.008190    3.416756    0.354980
H        0.229178    3.983501    1.259068
H        0.012694    4.084237   -0.510369
H       -0.999784    2.976867    0.451617
N        0.787362   -1.695001    0.026327
C        0.548790   -2.512059   -1.207394
H        1.357760   -3.236196   -1.355668
H       -0.395107   -3.044738   -1.094517
H        0.491638   -1.849247   -2.072709
C        0.859658   -2.592570    1.225057
H       -0.086610   -3.124834    1.318786
H        1.674349   -3.317531    1.117775
H        1.026843   -1.987565    2.118021
Ni      -0.720928   -0.356630    0.267849
C       -2.250841   -1.511210    0.418890
C       -2.888920   -0.186162    0.534074
H       -2.239545   -2.135016    1.313802
H       -2.464886   -2.072636   -0.493063
H       -2.021382    0.656027    0.468303
H       -3.261091    0.033377    1.541842
C       -3.885317    0.255602   -0.558761
H       -3.446845   -0.013922   -1.530236
C       -4.125235    1.770835   -0.537048
H       -3.198800    2.330910   -0.718645
H       -4.840385    2.061257   -1.313243
H       -4.536080    2.093446    0.427927
C       -5.202403   -0.517973   -0.388388
H       -5.672910   -0.284456    0.574817
H       -5.909960   -0.245833   -1.178523
H       -5.043913   -1.600550   -0.432851

35
Ni-L-c_143, G=-860.000795 a.u.
C       -3.101055    0.790277    0.144848
C       -1.861209   -1.379869    0.067955
C       -3.068832   -2.034928    0.250488
C       -4.271017   -1.285945    0.377789
C       -4.323781    0.091260    0.330957
C       -2.650488    2.093264    0.034639
C       -0.805852    0.762447   -0.151855
H       -3.074310   -3.117182    0.292578
H       -5.197218   -1.837561    0.519508
H       -5.255630    0.635272    0.430569
H       -3.182940    3.030525    0.065959
N       -1.270103    2.034008   -0.142296
N       -1.938526    0.018723    0.024578
C       -0.430660    3.211306   -0.301333
H       -0.735368    3.778530   -1.186680
H       -0.508689    3.855611    0.580249
H        0.602525    2.884085   -0.420169
O       -0.671892   -1.863811   -0.069325
Ni       0.664674   -0.530255   -0.294208
C        2.185013   -1.677998   -0.441947
C        2.827490   -0.352419   -0.548983
H        2.144442   -2.300361   -1.335382
H        2.351916   -2.242580    0.476538
H        1.967973    0.495583   -0.508065
H        3.234438   -0.137905   -1.545362
C        3.801372    0.083398    0.563917
H        3.335998   -0.182323    1.523512
C        4.048947    1.597945    0.551235
H        3.116506    2.157969    0.695787
H        4.738809    1.890417    1.350878
H        4.491372    1.917637   -0.401511
C        5.119818   -0.694040    0.435188
H        5.619364   -0.461745   -0.514564
H        5.808219   -0.430692    1.246543
H        4.948784   -1.774951    0.468669

43
Ni-L-c_144, G=-1205.708912 a.u.
C       -2.869715    1.610879    0.114587
C       -2.214192   -0.758619    0.126457
C       -3.519024   -1.105013    0.307193
C       -4.541615   -0.098209    0.398740
C       -4.229471    1.229064    0.304628
C       -2.164667    2.784205   -0.025263
C       -0.633417    1.096827   -0.147934
H       -3.794180   -2.151902    0.382503
H       -5.571217   -0.407376    0.543335
H       -4.990935    1.998494    0.370558
H       -2.499667    3.809628   -0.026480
N       -0.835482    2.440178   -0.179940
N       -1.900458    0.595759    0.033775
C        0.220608    3.434517   -0.367304
H        0.045571    3.993050   -1.290680
H        0.233558    4.124886    0.480036
H        1.177720    2.919298   -0.430531
C       -0.657277   -2.844641    1.468881
H       -1.565449   -3.450175    1.550422
H        0.209741   -3.510083    1.412704
H       -0.558491   -2.219323    2.360259
C       -1.029696   -2.942997   -1.423613
H       -0.170394   -3.609814   -1.544727
H       -1.923242   -3.545281   -1.231571
H       -1.165709   -2.379447   -2.350578
P       -0.694187   -1.784163   -0.034343
Ni       0.797274   -0.233494   -0.278284
C        2.316496   -1.393908   -0.433783
C        2.991846   -0.069140   -0.539811
H        2.316572   -2.014520   -1.330874
H        2.534968   -1.967396    0.469431
H        2.177044    0.789429   -0.480774
H        3.393553    0.119576   -1.542502
C        4.007607    0.308457    0.561121
H        3.546091    0.065408    1.529317
C        4.332400    1.807834    0.542056
H        3.437081    2.419294    0.713771
H        5.055470    2.059087    1.324739
H        4.769346    2.106133   -0.419274
C        5.281599   -0.535839    0.405005
H        5.774908   -0.326293   -0.552373
H        5.994729   -0.305868    1.203562
H        5.064732   -1.608608    0.444192

35
Ni-L-c_145, G=-1182.984228 a.u.
C       -3.030270    1.090595    0.117341
C       -2.152542   -1.224556    0.110760
C       -3.440166   -1.673730    0.294370
C       -4.527955   -0.757917    0.391486
C       -4.350116    0.601335    0.307005
C       -2.416922    2.317736   -0.018911
C       -0.758979    0.751338   -0.154207
H       -3.615863   -2.740910    0.363304
H       -5.528042   -1.157175    0.536380
H       -5.177790    1.297728    0.379837
H       -2.827704    3.314949   -0.015309
N       -1.061203    2.075253   -0.179803
N       -1.982155    0.156891    0.028637
C       -0.080798    3.135716   -0.357745
H       -0.321258    3.726707   -1.247080
H       -0.069828    3.792760    0.517718
H        0.901756    2.681254   -0.481546
S       -0.691738   -2.168711   -0.036712
Ni       0.722609   -0.498585   -0.283844
C        2.288210   -1.594567   -0.430975
C        2.905352   -0.244807   -0.533809
H        2.302535   -2.214893   -1.326971
H        2.503648   -2.156868    0.479064
H        2.047434    0.576416   -0.488098
H        3.318389   -0.033507   -1.528605
C        3.884477    0.183329    0.578492
H        3.421060   -0.084687    1.538563
C        4.134955    1.697420    0.571014
H        3.204954    2.258991    0.725153
H        4.831205    1.985947    1.366727
H        4.570968    2.020564   -0.383614
C        5.203035   -0.593187    0.446344
H        5.702563   -0.355465   -0.502162
H        5.891713   -0.334899    1.259206
H        5.032843   -1.674397    0.473619

39
Ni-L-c_146, G=-1222.637497 a.u.
C       -2.958843    1.320958    0.130510
C       -2.202091   -0.994629   -0.095613
C       -3.488598   -1.427097   -0.010525
C       -4.554541   -0.481554    0.177971
C       -4.301633    0.860366    0.244508
C       -2.305365    2.532043    0.127908
C       -0.695124    0.937941   -0.132811
H       -3.708782   -2.485847   -0.090988
H       -5.571318   -0.850626    0.256167
H       -5.099354    1.583096    0.375766
H       -2.688754    3.536039    0.221851
N       -0.959422    2.266099   -0.031296
N       -1.937035    0.364682   -0.028885
C        0.053455    3.320102   -0.095983
H       -0.146372    3.973811   -0.948959
H        0.036928    3.906757    0.826121
H        1.031445    2.856761   -0.215139
S       -0.739144   -1.994606   -0.371307
C       -0.568175   -2.844003    1.255959
H       -1.417660   -3.515196    1.392755
H        0.353017   -3.427614    1.198319
H       -0.507719   -2.118969    2.068075
Ni       0.761387   -0.344529   -0.376213
C        2.317410   -1.449192   -0.625738
C        2.933443   -0.107093   -0.607269
H        2.299256   -1.983667   -1.575589
H        2.528881   -2.094491    0.229576
H        2.059866    0.710159   -0.461112
H        3.307153    0.209652   -1.588072
C        3.926472    0.228450    0.526621
H        3.486893   -0.136575    1.465995
C        4.159163    1.739510    0.653134
H        3.230617    2.275306    0.888742
H        4.873532    1.955699    1.453840
H        4.568044    2.156671   -0.275664
C        5.247790   -0.518263    0.284941
H        5.719108   -0.188800   -0.649309
H        5.952100   -0.321455    1.099887
H        5.095621   -1.600896    0.222192

34
Ni-L-c_147, G=-1227.510524 a.u.
C       -4.508905   -1.043908    0.371253
C       -3.241721   -1.625800    0.277514
C       -2.030352   -0.967778    0.091450
C       -4.893509    0.301590    0.306321
C       -1.755425    0.388541   -0.046407
C       -4.099591    1.433723    0.127817
C       -2.712380    1.502929   -0.030758
H       -5.320213   -1.752572    0.517312
H       -3.197713   -2.707750    0.358379
H       -5.959246    0.486046    0.409204
H       -4.622822    2.387330    0.108735
C       -0.609421    2.229910   -0.322293
H        0.275206    2.835889   -0.470106
C       -1.923066    2.659643   -0.211664
H       -2.277761    3.680180   -0.255373
N       -0.498429    0.870023   -0.224004
Cl      -0.582174   -2.012379    0.013218
Ni       0.985609   -0.391899   -0.290785
C        2.558743   -1.472091   -0.381962
C        3.142524   -0.128479   -0.528681
H        2.545442   -2.123838   -1.256460
H        2.739064   -1.996988    0.558199
H        2.230740    0.669305   -0.521398
H        3.527354    0.072672   -1.535350
C        4.077217    0.404248    0.577420
H        3.623904    0.142400    1.543849
C        4.229918    1.929071    0.505578
H        3.266596    2.440129    0.631246
H        4.897258    2.287129    1.295576
H        4.657926    2.240126   -0.455474
C        5.438450   -0.301585    0.469008
H        5.923127   -0.076373   -0.488944
H        6.105900    0.038802    1.267247
H        5.339248   -1.389134    0.551089

34
Ni-L-c_148, G=-1227.546772 a.u.
C       -3.292756   -1.758780    0.306727
C       -2.073064   -1.157927    0.118319
C       -1.916177    0.242799   -0.000229
C       -3.095713    1.045196    0.082303
C       -4.355709    0.420528    0.277573
C       -4.451151   -0.948268    0.387180
H       -3.369756   -2.837578    0.392512
C       -2.939479    2.448828   -0.038360
H       -5.243796    1.042172    0.338639
H       -5.415113   -1.423195    0.536157
C       -1.684946    2.983442   -0.227356
C       -0.576829    2.117985   -0.296299
H       -3.815871    3.088118    0.019651
H       -1.531437    4.052334   -0.324093
H        0.419425    2.520875   -0.444588
N       -0.670881    0.793397   -0.188049
Cl      -0.602288   -2.150799    0.011864
Ni       0.858479   -0.463870   -0.282381
C        2.463318   -1.492122   -0.404877
C        3.010848   -0.130764   -0.538697
H        2.456210   -2.131816   -1.288148
H        2.666078   -2.025069    0.525969
H        2.078332    0.636556   -0.510304
H        3.380514    0.093070   -1.546268
C        3.943752    0.408707    0.565556
H        3.507869    0.121365    1.532721
C        4.057407    1.937758    0.514521
H        3.083286    2.422843    0.661320
H        4.725515    2.301328    1.301267
H        4.464622    2.274050   -0.447028
C        5.321103   -0.260788    0.432344
H        5.790087   -0.008884   -0.526738
H        5.987864    0.083988    1.229190
H        5.250197   -1.351566    0.498827

34
Ni-L-c_149, G=-867.143903 a.u.
C       -4.292617   -1.455946    0.362390
C       -2.967340   -1.881822    0.239464
C       -1.872540   -1.056126    0.060344
C       -4.834254   -0.160834    0.338306
C       -1.764191    0.319140   -0.042879
C       -4.194798    1.069915    0.183396
C       -2.827778    1.317973    0.011072
H       -5.015021   -2.256576    0.497572
H       -2.762383   -2.947253    0.286225
H       -5.913016   -0.113009    0.457990
H       -4.837757    1.947304    0.197812
C       -0.806451    2.259384   -0.283672
H        0.010526    2.955267   -0.425177
C       -2.158655    2.551851   -0.148767
H       -2.611485    3.533612   -0.163758
N       -0.559218    0.916622   -0.220656
F       -0.641268   -1.693997   -0.038706
Ni       0.920192   -0.355825   -0.309413
C        2.404694   -1.541770   -0.402810
C        3.087773   -0.251602   -0.536185
H        2.326681   -2.182692   -1.282502
H        2.521268   -2.084452    0.537810
H        2.217423    0.613699   -0.527144
H        3.483125   -0.059895   -1.540553
C        4.042237    0.219266    0.579387
H        3.567919   -0.022857    1.540735
C        4.286902    1.732665    0.520190
H        3.355880    2.300411    0.644386
H        4.970050    2.042809    1.316844
H        4.739129    2.024435   -0.435763
C        5.359031   -0.567518    0.471799
H        5.861761   -0.365160   -0.481856
H        6.040959   -0.272898    1.275968
H        5.193399   -1.647502    0.545712

34
Ni-L-c_150, G=-867.178979 a.u.
C       -2.982666   -2.067709    0.277769
C       -1.880348   -1.286669    0.091572
C       -1.910203    0.115651    0.001508
C       -3.175754    0.758876    0.112123
C       -4.334836   -0.039949    0.306875
C       -4.237939   -1.413013    0.387003
H       -2.896241   -3.147096    0.338945
C       -3.178113    2.174099    0.016447
H       -5.301157    0.447481    0.391629
H       -5.128080   -2.014958    0.535505
C       -1.990382    2.847462   -0.174371
C       -0.785813    2.120040   -0.271849
H       -4.117317    2.714358    0.094154
H       -1.962225    3.928611   -0.251715
H        0.157372    2.634906   -0.422408
N       -0.733092    0.793746   -0.187731
F       -0.615134   -1.857818   -0.025420
Ni       0.804932   -0.449883   -0.295999
C        2.346171   -1.556995   -0.414551
C        2.965740   -0.234336   -0.546285
H        2.285350   -2.194786   -1.297635
H        2.496537   -2.099823    0.520931
H        2.053702    0.584830   -0.520655
H        3.339852   -0.017587   -1.553674
C        3.909667    0.273220    0.561948
H        3.459346    0.001444    1.526869
C        4.080848    1.796978    0.511609
H        3.125222    2.318631    0.653160
H        4.758308    2.134192    1.302005
H        4.505731    2.117649   -0.447588
C        5.261177   -0.448850    0.432663
H        5.742508   -0.215729   -0.524974
H        5.937505   -0.128141    1.231473
H        5.148043   -1.535943    0.500095

36
Ni-L-c_151, G=-823.241885 a.u.
C        3.083133    1.851084   -0.119562
C        1.834812    1.101741    0.015164
C        4.251767    1.167330   -0.279700
C        1.976207   -0.337438   -0.037532
C        3.210486   -1.046612   -0.205656
C        4.343572   -0.291450   -0.326148
C        2.819580   -2.450275   -0.190011
H        3.468844   -3.308811   -0.289832
C        1.464670   -2.465613   -0.023383
H        5.177937    1.724827   -0.379850
H        5.324777   -0.739972   -0.456729
H        0.793638   -3.310054    0.040027
N        0.948455   -1.149438    0.070414
H        3.085957    2.934025   -0.093563
C        0.228631    2.900656    0.260956
H       -0.504344    3.112636   -0.526133
H       -0.269848    3.070040    1.222655
H        1.068886    3.592206    0.165155
N        0.601773    1.499140    0.177027
Ni      -0.640355   -0.123189    0.295051
C       -1.970816   -1.456923    0.433352
C       -2.820807   -0.246804    0.549880
H       -1.833922   -2.071093    1.324171
H       -2.055350   -2.037330   -0.487483
H       -2.103826    0.707810    0.501774
H       -3.236863   -0.109560    1.554816
C       -3.865051    0.028918   -0.553325
H       -3.374261   -0.148668   -1.520967
C       -4.357402    1.481497   -0.514320
H       -3.534898    2.194036   -0.659392
H       -5.092048    1.661877   -1.305255
H       -4.839634    1.711099    0.443946
C       -5.031224   -0.961535   -0.410052
H       -5.545726   -0.826284    0.549342
H       -5.765435   -0.801972   -1.206304
H       -4.690896   -2.000897   -0.467845

38
Ni-L-c_152, G=-862.173986 a.u.
C       -4.273525   -1.152506    0.362673
C       -2.990095   -1.640635    0.243103
C       -1.758399   -0.928452    0.050234
C       -4.799563    0.167019    0.337323
C       -1.717723    0.505284   -0.049803
C       -4.115628    1.351642    0.177316
C       -2.725252    1.519318    0.001378
H       -5.029200   -1.924741    0.503510
H       -5.877619    0.239084    0.460246
H       -4.707927    2.265777    0.186376
C       -0.683745    2.424121   -0.302590
H        0.160548    3.086621   -0.448939
C       -2.020159    2.749494   -0.165472
H       -2.456625    3.739878   -0.180885
N       -0.499779    1.067313   -0.232459
N       -0.566856   -1.524739   -0.051280
C       -0.466003   -2.973643    0.029093
H       -0.826657   -3.359029    0.994769
H       -1.039989   -3.471223   -0.767130
H        0.577481   -3.265106   -0.078831
H       -2.902308   -2.720066    0.304463
Ni       0.868161   -0.306574   -0.298653
C        2.407627   -1.409385   -0.389023
C        3.041876   -0.065497   -0.535900
H        2.445787   -2.063682   -1.262134
H        2.626796   -1.939556    0.541422
H        2.191902    0.755245   -0.529718
H        3.465244    0.105791   -1.533855
C        4.012474    0.403218    0.567359
H        3.542980    0.167712    1.533163
C        4.255692    1.917475    0.507626
H        3.320434    2.478546    0.625252
H        4.938427    2.237767    1.302793
H        4.704703    2.207072   -0.451591
C        5.333032   -0.374763    0.470091
H        5.838020   -0.168695   -0.482850
H        6.015910   -0.086240    1.277488
H        5.166381   -1.455228    0.534468

38
Ni-L-c_153, G=-862.193732 a.u.
C       -3.027965   -1.804876    0.273682
C       -1.808750   -1.125804    0.079699
C       -1.883304    0.314403   -0.001769
C       -3.119425    1.018177    0.107263
C       -4.314151    0.282832    0.302362
C       -4.239477   -1.097916    0.379890
H       -3.039839   -2.886568    0.343075
C       -3.052261    2.430697    0.008991
H       -5.262360    0.804904    0.387245
H       -5.153533   -1.668728    0.529391
C       -1.839195    3.060336   -0.182945
C       -0.670158    2.282729   -0.279376
H       -3.969053    3.010586    0.086373
H       -1.770701    4.140788   -0.260895
H        0.299906    2.746698   -0.430972
N       -0.694914    0.954686   -0.190745
N       -0.575741   -1.666425   -0.039567
C       -0.453806   -3.107076    0.031787
H       -1.032438   -3.609764   -0.761549
H        0.591240   -3.395756   -0.082422
H       -0.811337   -3.504405    0.996794
Ni       0.760954   -0.381866   -0.284747
C        2.340288   -1.412013   -0.404011
C        2.930872   -0.045536   -0.546652
H        2.386017   -2.057476   -1.282725
H        2.584879   -1.942854    0.519185
H        2.055205    0.741070   -0.519363
H        3.336598    0.146588   -1.548256
C        3.903140    0.439208    0.547868
H        3.453886    0.181274    1.517534
C        4.104002    1.960098    0.500019
H        3.155567    2.494476    0.638464
H        4.789591    2.292127    1.287857
H        4.529469    2.271903   -0.462954
C        5.243392   -0.300568    0.425304
H        5.730068   -0.070972   -0.531782
H        5.928520   -0.001959    1.227070
H        5.106988   -1.385672    0.480376

42
Ni-L-c_154, G=-901.830662 a.u.
C       -4.339938   -0.929279    0.373304
C       -3.049071   -1.452394    0.263435
C       -1.841842   -0.772961    0.073271
C       -4.795538    0.395497    0.325945
C       -1.686257    0.605118   -0.047938
C       -4.060185    1.565581    0.152158
C       -2.678026    1.687703   -0.016483
H       -5.117510   -1.675279    0.519191
H       -2.988745   -2.533775    0.337123
H       -5.868509    0.523366    0.440156
H       -4.624985    2.495438    0.146476
N       -0.448972    1.132862   -0.230427
C       -0.598912    2.484295   -0.317048
H        0.263946    3.121218   -0.466027
N       -0.574785   -1.538526   -0.017092
C       -0.343765   -2.306597    1.248065
H       -0.308936   -1.612348    2.089734
H       -1.136225   -3.044327    1.417371
H        0.611372   -2.824959    1.166896
C       -0.621984   -2.476103   -1.184787
H       -0.786021   -1.903836   -2.099767
H        0.334181   -2.994987   -1.249260
H       -1.422139   -3.216009   -1.069681
C       -1.929030    2.869892   -0.193270
H       -2.315841    3.879162   -0.226226
Ni       0.922220   -0.231823   -0.283822
C        2.469778   -1.334755   -0.373605
C        3.086663    0.005032   -0.535228
H        2.497024   -1.995343   -1.242091
H        2.695556   -1.855447    0.560107
H        2.212647    0.820374   -0.517865
H        3.474538    0.183188   -1.545264
C        4.060575    0.506973    0.552170
H        3.612770    0.268956    1.527789
C        4.269523    2.024899    0.470340
H        3.327435    2.571993    0.604769
H        4.960518    2.363362    1.248901
H        4.695358    2.314409   -0.498516
C        5.393649   -0.247765    0.431608
H        5.873982   -0.043643   -0.533406
H        6.084276    0.069176    1.219951
H        5.255615   -1.330811    0.517672

42
Ni-L-c_155, G=-901.870705 a.u.
C       -3.101610   -1.582582    0.294488
C       -1.889207   -0.952986    0.101719
C       -1.842486    0.458455   -0.000111
C       -3.042144    1.222658    0.095257
C       -4.271932    0.544491    0.293804
C       -4.296175   -0.829008    0.390907
H       -3.157758   -2.663541    0.374710
C       -2.928582    2.631942   -0.016306
H       -5.188825    1.121704    0.367384
H       -5.236202   -1.349445    0.542659
C       -1.690839    3.204468   -0.209139
C       -0.555174    2.373007   -0.291474
H       -3.822103    3.246225    0.051445
H       -1.571026    4.278400   -0.298873
H        0.430038    2.802517   -0.442907
N       -0.619093    1.049325   -0.191332
N       -0.610003   -1.677034   -0.008444
C       -0.346626   -2.452052    1.245513
H       -1.131437   -3.198288    1.413265
H        0.613518   -2.959442    1.151222
H       -0.315047   -1.766253    2.094058
C       -0.645524   -2.609245   -1.180121
H        0.316326   -3.116469   -1.256512
H       -1.436800   -3.357455   -1.057343
H       -0.829406   -2.037052   -2.091229
Ni       0.800004   -0.306610   -0.273795
C        2.384285   -1.349300   -0.397847
C        2.959815    0.011210   -0.547655
H        2.417761   -1.996449   -1.275830
H        2.634484   -1.876034    0.525868
H        2.060928    0.793773   -0.508924
H        3.331374    0.213752   -1.559256
C        3.931007    0.525382    0.536294
H        3.501689    0.260445    1.513256
C        4.094928    2.049762    0.474181
H        3.139245    2.567528    0.630138
H        4.785859    2.397436    1.248653
H        4.498870    2.366027   -0.495648
C        5.284005   -0.188339    0.390107
H        5.747676    0.043647   -0.576729
H        5.973615    0.136844    1.175895
H        5.178322   -1.276012    0.461681

32
Ni-L-c_156, G=-803.822404 a.u.
C        3.000663   -2.093067    0.012005
C        1.783785   -1.277437   -0.086039
C        4.192924   -1.461619    0.197029
C        1.989803    0.148124    0.028274
C        3.239348    0.803349    0.221421
C        4.342479    0.000340    0.306132
C        2.887318    2.223149    0.265435
H        3.560593    3.058845    0.399327
C        1.530604    2.287716    0.103044
H        5.100793   -2.052555    0.271074
H        5.342152    0.400590    0.452698
H        0.885664    3.153940    0.076875
N        0.979734    0.992956   -0.043599
H        2.921773   -3.172070   -0.065021
O        0.612911   -1.680802   -0.255129
Ni      -0.626982    0.015690   -0.309143
C       -1.980381    1.317763   -0.397676
C       -2.808301    0.093098   -0.564135
H       -1.851131    1.969283   -1.263129
H       -2.074093    1.858799    0.546252
H       -2.083468   -0.843654   -0.557880
H       -3.223229   -0.003716   -1.574270
C       -3.848197   -0.241930    0.528335
H       -3.357055   -0.101341    1.501930
C       -4.319648   -1.698280    0.424111
H       -3.487421   -2.404774    0.534545
H       -5.050027   -1.922306    1.207740
H       -4.801843   -1.889982   -0.542364
C       -5.025743    0.740159    0.428661
H       -5.539389    0.640849   -0.535495
H       -5.757130    0.535447    1.217008
H       -4.700044    1.780858    0.533371

34
Ni-L-c_157, G=-842.779752 a.u.
C       -4.169138   -1.518643    0.364728
C       -2.852392   -1.906024    0.232213
C       -1.697416   -1.087584    0.040883
C       -4.781786   -0.236816    0.354881
C       -1.749850    0.332914   -0.044704
C       -4.193509    1.002092    0.203842
C       -2.822591    1.282245    0.021463
H       -4.868474   -2.342253    0.501807
H       -2.633604   -2.969990    0.274900
H       -5.861534   -0.242680    0.484488
H       -4.858375    1.864406    0.227119
C       -0.837713    2.305513   -0.284300
H       -0.040328    3.024564   -0.428387
C       -2.196164    2.549548   -0.137125
H       -2.687856    3.513821   -0.141852
O       -0.534830   -1.645557   -0.062677
N       -0.563730    0.969170   -0.228880
Ni       0.846017   -0.383641   -0.309415
C        2.342353   -1.537969   -0.402536
C        3.017364   -0.220855   -0.542586
H        2.321711   -2.188783   -1.277174
H        2.508073   -2.079743    0.530653
H        2.184631    0.631708   -0.542895
H        3.447675   -0.054210   -1.538310
C        3.987016    0.223784    0.570815
H        3.502013   -0.001019    1.531298
C        4.269400    1.731303    0.514674
H        3.348047    2.316683    0.623742
H        4.952234    2.032821    1.316926
H        4.735403    2.010017   -0.439598
C        5.287549   -0.588710    0.484731
H        5.806209   -0.396270   -0.463628
H        5.970123   -0.317430    1.298248
H        5.091583   -1.664208    0.547998

34
Ni-L-c_158, G=-842.800696 a.u.
C       -2.878759   -2.092240    0.272678
C       -1.727285   -1.322824    0.075203
C       -1.900617    0.101972    0.001825
C       -3.180656    0.719262    0.122229
C       -4.314183   -0.105166    0.321229
C       -4.141323   -1.478051    0.391461
H       -2.779870   -3.171604    0.332360
C       -3.208578    2.134115    0.030163
H       -5.298301    0.344253    0.415558
H       -5.010963   -2.113079    0.544150
C       -2.039370    2.839848   -0.166182
C       -0.818795    2.141147   -0.273817
H       -4.159854    2.654266    0.115555
H       -2.041131    3.922679   -0.239646
H        0.116215    2.671671   -0.429128
N       -0.751742    0.817344   -0.192158
O       -0.518675   -1.819258   -0.045189
Ni       0.745035   -0.481740   -0.293698
C        2.301125   -1.544002   -0.410685
C        2.911091   -0.192941   -0.552632
H        2.301297   -2.191355   -1.287710
H        2.503349   -2.080871    0.517771
H        2.039147    0.612739   -0.536632
H        3.321990   -0.003179   -1.552563
C        3.874406    0.288727    0.550602
H        3.412560    0.037668    1.515986
C        4.089028    1.807560    0.499181
H        3.144156    2.351272    0.625218
H        4.768883    2.135871    1.293388
H        4.528025    2.112037   -0.460008
C        5.208719   -0.464339    0.443946
H        5.706911   -0.243581   -0.509212
H        5.888299   -0.168125    1.251222
H        5.061065   -1.547689    0.502650

38
Ni-L-c_159, G=-882.413070 a.u.
C       -4.326220   -1.108686    0.359170
C       -3.028345   -1.614016    0.244525
C       -1.847265   -0.893283    0.060389
C       -4.812724    0.205425    0.325646
C       -1.714153    0.496586   -0.048327
C       -4.104030    1.392620    0.163506
C       -2.724198    1.546600   -0.004814
H       -5.087389   -1.872526    0.498321
H       -5.888134    0.305907    0.441928
H       -4.688750    2.310012    0.167539
O       -0.619850   -1.531066   -0.037536
N       -0.488148    1.044436   -0.226457
C       -0.664906    2.398932   -0.299981
H        0.185781    3.052516   -0.443731
C       -1.998855    2.751251   -0.171087
H       -2.410992    3.750637   -0.193137
C       -0.541122   -2.979130    0.038890
H       -1.115245   -3.422798   -0.777772
H        0.512538   -3.218011   -0.069458
H       -0.907268   -3.317217    1.011009
H       -2.947834   -2.692285    0.308293
Ni       0.921443   -0.284558   -0.298033
C        2.447254   -1.421297   -0.391368
C        3.082830   -0.099226   -0.531003
H        2.431483   -2.067557   -1.271050
H        2.625356   -1.955642    0.544990
H        2.199515    0.732464   -0.514997
H        3.471974    0.096637   -1.536993
C        4.038704    0.394778    0.574477
H        3.579904    0.142337    1.540897
C        4.243665    1.914097    0.512847
H        3.299051    2.457039    0.645049
H        4.925509    2.243276    1.303115
H        4.679284    2.216922   -0.447450
C        5.374720   -0.356369    0.456862
H        5.864146   -0.140615   -0.500879
H        6.055902   -0.045170    1.255480
H        5.238468   -1.440523    0.530863

38
Ni-L-c_160, G=-882.398362 a.u.
C       -4.339593   -0.814918    0.307527
C       -2.974164   -1.213152    0.167526
C       -1.869330   -0.393686    0.017038
C       -4.804062    0.468593    0.316482
C       -1.613203    1.020622   -0.058972
C       -4.061921    1.690217    0.191756
C       -2.724755    1.942132    0.033561
H       -5.063047   -1.618388    0.415463
H       -5.876752    0.595512    0.432474
H       -4.682214    2.582893    0.230555
O       -0.740236   -1.183885   -0.084256
N       -0.349498    1.369144   -0.212164
H       -2.454668    2.989984   -0.032787
C        0.007305    2.785984   -0.302912
H        1.086833    2.873418   -0.425035
H       -0.469745    3.269473   -1.165126
H       -0.275472    3.334327    0.604883
C       -1.133532   -2.510004    0.002285
C       -2.472669   -2.570823    0.154913
H       -3.064871   -3.470232    0.250416
H       -0.339364   -3.235885   -0.063982
Ni       0.905163   -0.141135   -0.305781
C        2.272425   -1.466325   -0.419222
C        3.076154   -0.236177   -0.529148
H        2.169870   -2.085326   -1.312076
H        2.368663   -2.038471    0.506317
H        2.308602    0.701901   -0.492035
H        3.490171   -0.070759   -1.530663
C        4.087203    0.101602    0.586062
H        3.596468   -0.106743    1.547264
C        4.495569    1.580294    0.555294
H        3.633193    2.243718    0.700156
H        5.214508    1.798225    1.351172
H        4.969452    1.841193   -0.399139
C        5.309969   -0.820285    0.451912
H        5.826192   -0.652592   -0.501361
H        6.024985   -0.620410    1.256520
H        5.028631   -1.877426    0.503438

38
Ni-L-c_161, G=-882.449860 a.u.
C       -3.064934   -1.770919    0.276533
C       -1.886507   -1.087110    0.088857
C       -1.871696    0.328602   -0.002878
C       -3.094511    1.048606    0.100349
C       -4.303230    0.328822    0.294496
C       -4.279480   -1.043882    0.379150
H       -3.088440   -2.851471    0.347862
C       -3.018309    2.460750   -0.000635
H       -5.238438    0.874072    0.373938
H       -5.201474   -1.596525    0.527217
C       -1.796648    3.070093   -0.190446
C       -0.636906    2.275292   -0.280824
H       -3.927961    3.050119    0.072526
H       -1.709395    4.147833   -0.271824
H        0.335152    2.733850   -0.430203
N       -0.663734    0.948383   -0.190670
C       -0.540118   -3.116792    0.038809
H       -1.124114   -3.555955   -0.774036
H        0.512325   -3.358467   -0.078116
H       -0.903561   -3.459764    1.010862
O       -0.630673   -1.673196   -0.027896
Ni       0.804994   -0.363739   -0.286552
C        2.371792   -1.436307   -0.407749
C        2.960535   -0.091392   -0.541269
H        2.363091   -2.074287   -1.293185
H        2.573759   -1.973239    0.521916
H        2.047757    0.703886   -0.506710
H        3.331765    0.126607   -1.549471
C        3.911720    0.423364    0.558579
H        3.473548    0.145265    1.527479
C        4.063708    1.949375    0.510588
H        3.102704    2.458313    0.661930
H        4.743845    2.294266    1.295523
H        4.475581    2.277448   -0.451858
C        5.271269   -0.280078    0.417595
H        5.742090   -0.037652   -0.543063
H        5.950362    0.045656    1.212097
H        5.172984   -1.368905    0.481477

36
Ni-L-c_162, G=-1109.847816 a.u.
C        3.498976    1.383517   -0.174388
C        2.140541    0.918132   -0.038215
C        4.524935    0.483330   -0.299507
C        1.950248   -0.511845   -0.038920
C        3.034913   -1.448076   -0.172819
C        4.307092   -0.943153   -0.300967
C        2.411600   -2.751561   -0.125783
H        2.901780   -3.712492   -0.194399
C        1.071490   -2.523769    0.025449
H        5.542872    0.845312   -0.402665
H        5.166305   -1.600647   -0.404650
H        0.268219   -3.242171    0.102876
N        0.785467   -1.149139    0.080155
H        3.708112    2.447795   -0.179504
C        0.853442    3.563111    0.149774
H        1.892072    3.869328    0.006944
H        0.233839    4.005423   -0.638561
H        0.492361    3.946987    1.111233
P        0.652344    1.740079    0.119236
Ni      -0.786815   -0.087426    0.281811
C       -2.084970   -1.459851    0.465549
C       -2.960644   -0.270299    0.558153
H       -1.905482   -2.041706    1.369728
H       -2.141486   -2.057845   -0.445578
H       -2.272239    0.705565    0.485294
H       -3.372667   -0.121703    1.563213
C       -4.016072   -0.047873   -0.547397
H       -3.522397   -0.229429   -1.512780
C       -4.550276    1.390240   -0.533778
H       -3.749705    2.123664   -0.694944
H       -5.292058    1.532959   -1.325688
H       -5.037061    1.623105    0.421357
C       -5.151876   -1.069551   -0.380818
H       -5.666272   -0.932397    0.578313
H       -5.893550   -0.945582   -1.176423
H       -4.781658   -2.099580   -0.422093

42
Ni-L-c_163, G=-1188.473851 a.u.
C       -4.518721   -0.572757    0.369960
C       -3.273664   -1.201229    0.271634
C       -2.009859   -0.628548    0.085918
C       -4.849333    0.787793    0.310833
C       -1.720801    0.732684   -0.043893
C       -4.010620    1.887036    0.135598
C       -2.621845    1.896714   -0.024537
H       -5.361202   -1.245292    0.514567
H       -3.304669   -2.285560    0.351913
H       -5.906736    1.015668    0.415949
H       -4.494522    2.861537    0.120995
N       -0.437059    1.169891   -0.222720
C       -0.490191    2.529316   -0.315513
H        0.418315    3.100010   -0.462059
C       -0.452840   -2.677893    1.520490
H       -0.371012   -2.022333    2.391810
H       -1.352891   -3.293939    1.613667
H        0.422602   -3.334457    1.498682
C       -0.785085   -2.877466   -1.371010
H       -0.911098   -2.347516   -2.319131
H        0.082356   -3.539250   -1.457772
H       -1.674003   -3.485280   -1.174388
C       -1.786246    3.017326   -0.201754
H       -2.093448    4.053437   -0.241767
P       -0.472069   -1.668556   -0.018725
Ni       1.013274   -0.130720   -0.297571
C        2.577331   -1.200759   -0.398398
C        3.201044    0.152023   -0.550106
H        2.620252   -1.855966   -1.270012
H        2.814035   -1.729983    0.527469
H        2.355832    0.968193   -0.543525
H        3.615577    0.310680   -1.552798
C        4.179456    0.617157    0.550847
H        3.711293    0.392594    1.520476
C        4.433909    2.128350    0.474459
H        3.506019    2.702254    0.595249
H        5.123372    2.446823    1.262938
H        4.881378    2.406002   -0.488132
C        5.492457   -0.173911    0.450808
H        5.993541    0.019527   -0.505908
H        6.179581    0.120375    1.251011
H        5.324273   -1.253296    0.530667

42
Ni-L-c_164, G=-1188.512537 a.u.
C       -3.341919   -1.292997    0.301377
C       -2.068140   -0.785454    0.113786
C       -1.883470    0.623332    0.004939
C       -3.013267    1.491505    0.090024
C       -4.301966    0.927689    0.283232
C       -4.463829   -0.435930    0.386945
H       -3.496416   -2.365571    0.385612
C       -2.794272    2.887514   -0.023728
H       -5.159143    1.591893    0.347603
H       -5.451684   -0.860458    0.534403
C       -1.516282    3.361691   -0.210805
C       -0.452148    2.441407   -0.284308
H       -3.639551    3.567394    0.037917
H       -1.309731    4.422154   -0.302738
H        0.562428    2.797463   -0.431520
N       -0.608919    1.123427   -0.182409
C       -0.801789   -2.982601   -1.383934
H       -0.948440   -2.444679   -2.324432
H        0.083609   -3.618526   -1.480553
H       -1.673414   -3.616687   -1.191918
P       -0.537353   -1.782019   -0.015355
C       -0.447169   -2.812682    1.505913
H       -1.329330   -3.453740    1.603558
H        0.445211   -3.444511    1.459847
H       -0.372203   -2.167736    2.385585
Ni       0.880077   -0.185353   -0.285771
C        2.462056   -1.220739   -0.415216
C        3.072516    0.141690   -0.559496
H        2.506095   -1.866653   -1.293674
H        2.716323   -1.756817    0.502026
H        2.220562    0.943940   -0.533165
H        3.475256    0.312615   -1.565023
C        4.061226    0.600460    0.534851
H        3.606163    0.362745    1.507593
C        4.305636    2.113943    0.471405
H        3.376015    2.681223    0.611485
H        5.003359    2.428625    1.254070
H        4.738306    2.405072   -0.493931
C        5.377913   -0.181118    0.411156
H        5.867092    0.026121   -0.548802
H        6.071988    0.108385    1.207033
H        5.217490   -1.262339    0.480952

32
Ni-L-c_165, G=-1126.800620 a.u.
C       -3.348261   -1.775085   -0.124061
C       -2.030533   -1.171064    0.009278
C       -4.448357   -0.980954   -0.280203
C       -1.994548    0.254745   -0.035236
C       -3.145802    1.084975   -0.198385
C       -4.366329    0.472805   -0.320359
C       -2.625591    2.443416   -0.183197
H       -3.190406    3.360607   -0.280661
C       -1.267436    2.329385   -0.019703
H       -5.428575   -1.436204   -0.379403
H       -5.283100    1.042551   -0.447010
H       -0.523718    3.110349    0.041701
N       -0.883815    0.987447    0.070521
H       -3.432822   -2.856130   -0.096767
S       -0.595412   -2.010468    0.205278
Ni       0.711049   -0.000096    0.301122
C        2.017311    1.370190    0.420776
C        2.888160    0.179503    0.553982
H        1.852796    1.989095    1.303538
H        2.075292    1.933395   -0.512610
H        2.193864   -0.792618    0.524243
H        3.304952    0.066581    1.561634
C        3.934401   -0.096029   -0.548928
H        3.435862    0.051421   -1.517650
C        4.455326   -1.537485   -0.480455
H        3.647936   -2.269537   -0.608021
H        5.191344   -1.717335   -1.270077
H        4.945579   -1.736235    0.480505
C        5.079020    0.922333   -0.428476
H        5.597992    0.818360    0.532296
H        5.814735    0.759871   -1.222595
H        4.718021    1.953446   -0.508822

34
Ni-L-c_166, G=-1165.759218 a.u.
C       -4.460729   -1.097474    0.382588
C       -3.196552   -1.651778    0.279159
C       -1.943001   -1.017675    0.083767
C       -4.891205    0.247772    0.326816
C       -1.771959    0.381513   -0.045487
C       -4.127179    1.385006    0.148421
C       -2.732630    1.466743   -0.019915
H       -5.260052   -1.821494    0.532318
H       -3.147378   -2.735140    0.358241
H       -5.962083    0.400318    0.439176
H       -4.661075    2.334038    0.135410
C       -0.647112    2.243835   -0.324519
H        0.228851    2.862626   -0.476582
C       -1.967875    2.647032   -0.202653
H       -2.347510    3.659752   -0.239220
N       -0.522583    0.887757   -0.230864
S       -0.515534   -2.010869   -0.005368
Ni       0.932811   -0.393247   -0.297948
C        2.508748   -1.444683   -0.387221
C        3.116506   -0.085551   -0.538831
H        2.555298   -2.101579   -1.256756
H        2.734187   -1.968483    0.544135
H        2.257185    0.716185   -0.548636
H        3.550583    0.080045   -1.533296
C        4.070084    0.398691    0.572580
H        3.591494    0.165283    1.534442
C        4.299175    1.914715    0.504840
H        3.357314    2.467724    0.609043
H        4.970589    2.247724    1.304438
H        4.754875    2.202211   -0.451866
C        5.399967   -0.365764    0.497809
H        5.915213   -0.160182   -0.449733
H        6.069026   -0.065322    1.312431
H        5.243967   -1.447458    0.566810

34
Ni-L-c_167, G=-1165.785321 a.u.
C       -3.255532   -1.787077    0.308829
C       -2.004455   -1.210109    0.112604
C       -1.939052    0.214608    0.003667
C       -3.125152    1.009952    0.093770
C       -4.374679    0.372265    0.294176
C       -4.424182   -1.002944    0.398174
H       -3.327919   -2.867356    0.394196
C       -2.983817    2.414406   -0.024330
H       -5.275056    0.976153    0.362735
H       -5.378930   -1.499167    0.551867
C       -1.737929    2.967607   -0.219028
C       -0.620504    2.113906   -0.296367
H       -3.868628    3.043149    0.040447
H       -1.599467    4.039605   -0.313558
H        0.373223    2.523849   -0.449583
N       -0.706808    0.791277   -0.190007
S       -0.527042   -2.158938   -0.004936
Ni       0.809420   -0.466689   -0.286377
C        2.420393   -1.453971   -0.406796
C        2.994066   -0.075645   -0.548995
H        2.476665   -2.098750   -1.284376
H        2.671999   -1.982130    0.514986
H        2.116885    0.698479   -0.536709
H        3.413702    0.110030   -1.546285
C        3.951926    0.412724    0.556720
H        3.490296    0.157252    1.521257
C        4.150581    1.933771    0.506233
H        3.199693    2.467271    0.631990
H        4.826568    2.270148    1.300557
H        4.586270    2.243255   -0.452927
C        5.295872   -0.323663    0.456056
H        5.796010   -0.094757   -0.494242
H        5.968198   -0.021665    1.267390
H        5.161834   -1.408976    0.511545

38
Ni-L-c_168, G=-1205.405319 a.u.
C       -4.502527   -0.879070    0.171874
C       -3.242136   -1.455653   -0.006841
C       -2.003191   -0.816379   -0.105545
C       -4.873909    0.468309    0.273254
C       -1.742359    0.553762   -0.079285
C       -4.070113    1.605745    0.217890
C       -2.683144    1.675856    0.058399
H       -5.323476   -1.589855    0.228641
H       -3.230245   -2.539560   -0.087783
H       -5.937208    0.649827    0.404536
H       -4.583367    2.560635    0.310224
C       -0.570718    2.403620   -0.144440
H        0.321130    3.012747   -0.220074
C       -1.881224    2.835246    0.009653
H       -2.221866    3.859026    0.082038
N       -0.476864    1.042445   -0.196718
S       -0.532803   -1.847483   -0.387385
C       -0.397110   -2.740090    1.217078
H        0.514419   -3.338067    1.153216
H       -0.330006   -2.036811    2.047813
H       -1.256562   -3.402780    1.334187
Ni       0.978186   -0.233941   -0.392171
C        2.557233   -1.281645   -0.581553
C        3.144755    0.081641   -0.591654
H        2.583349   -1.845934   -1.514354
H        2.773100   -1.895702    0.295885
H        2.258454    0.873285   -0.502263
H        3.543620    0.367893   -1.571966
C        4.096504    0.476794    0.558156
H        3.638048    0.131060    1.496006
C        4.282975    1.997469    0.639801
H        3.330709    2.514177    0.816260
H        4.957733    2.261416    1.460254
H        4.717733    2.393347   -0.286440
C        5.442709   -0.242287    0.380218
H        5.933524    0.069190   -0.550144
H        6.116860   -0.000471    1.208394
H        5.321251   -1.330365    0.349513

38
Ni-L-c_169, G=-1205.443455 a.u.
C       -3.308341   -1.580816   -0.055515
C       -2.055822   -1.002094   -0.106050
C       -1.907885    0.409655   -0.046378
C       -3.075502    1.219732    0.091325
C       -4.348412    0.594701    0.163346
C       -4.462298   -0.775618    0.090931
H       -3.413571   -2.659104   -0.132378
C       -2.902186    2.625593    0.145561
H       -5.232014    1.217518    0.268033
H       -5.437909   -1.248434    0.136064
C       -1.636311    3.159814    0.061766
C       -0.537142    2.290578   -0.078011
H       -3.773116    3.266520    0.250706
H       -1.466924    4.230135    0.098078
H        0.468142    2.692773   -0.149467
N       -0.651103    0.964985   -0.132065
S       -0.569306   -1.994419   -0.317709
C       -0.382371   -2.749153    1.353385
H       -1.215794   -3.433666    1.522465
H        0.553124   -3.312483    1.337209
H       -0.349946   -1.981007    2.126822
Ni       0.848043   -0.306526   -0.365913
C        2.449899   -1.301887   -0.615423
C        3.006993    0.075733   -0.627774
H        2.457285   -1.855046   -1.555044
H        2.707885   -1.921413    0.246544
H        2.106234    0.839331   -0.497995
H        3.366798    0.381354   -1.617331
C        3.989499    0.476138    0.493987
H        3.571526    0.108781    1.442457
C        4.147030    1.999310    0.589217
H        3.191286    2.493620    0.808258
H        4.845408    2.267712    1.388114
H        4.538831    2.416596   -0.346702
C        5.343575   -0.211571    0.260093
H        5.795635    0.122917   -0.681803
H        6.040316    0.033165    1.068402
H        5.243879   -1.301422    0.218176

32
Ni-L-c_170, G=-1189.037589 a.u.
C       -3.550399   -1.365936    0.357519
C       -2.251009   -0.952949    0.145593
C       -1.912982    0.380789   -0.021209
C       -2.919721    1.390868    0.020698
C       -4.252042    0.988442    0.236254
C       -4.549366   -0.362620    0.399896
H       -5.052110    1.723489    0.275935
H       -5.578232   -0.669572    0.565962
C       -0.871688    2.266257   -0.335651
H       -0.030159    2.926104   -0.511526
N       -0.670071    0.904740   -0.236316
C       -2.203050    2.613340   -0.188560
H       -2.612866    3.614188   -0.226526
H       -3.802222   -2.412955    0.486561
Cl      -0.831622   -2.063540    0.055306
Ni       0.729794   -0.408338   -0.298191
C        2.307296   -1.485263   -0.388195
C        2.875740   -0.129162   -0.551352
H        2.324438   -2.146036   -1.255873
H        2.519662   -1.998432    0.551933
H        1.971880    0.662978   -0.569782
H        3.282748    0.057238   -1.552804
C        3.800973    0.418068    0.554290
H        3.340003    0.163243    1.518911
C        3.942403    1.944037    0.475100
H        2.972037    2.443353    0.583807
H        4.599225    2.316179    1.268880
H        4.376068    2.250900   -0.485565
C        5.169854   -0.274292    0.472536
H        5.665156   -0.050192   -0.481098
H        5.826596    0.072845    1.278028
H        5.075564   -1.362338    0.554987

32
Ni-L-c_171, G=-828.663932 a.u.
C       -3.268647   -1.716086    0.342115
C       -2.059688   -1.106020    0.121118
C       -1.917967    0.258520   -0.016413
C       -3.041128    1.123516    0.064896
C       -4.301264    0.526585    0.292368
C       -4.398320   -0.856559    0.425566
H       -5.199197    1.135051    0.364604
H       -5.370731   -1.308298    0.600143
C       -1.116841    2.254039   -0.303644
H       -0.368057    3.018114   -0.476761
N       -0.747722    0.928166   -0.238821
C       -2.481685    2.429185   -0.127751
H       -3.009026    3.374152   -0.137223
H       -3.359174   -2.791367    0.447335
F       -0.827372   -1.800806    0.008058
Ni       0.648051   -0.391536   -0.314730
C        2.159011   -1.550250   -0.401217
C        2.798906   -0.232001   -0.556493
H        2.126426   -2.208190   -1.270753
H        2.320467   -2.076587    0.541866
H        1.923477    0.611075   -0.578358
H        3.213869   -0.054200   -1.556152
C        3.735722    0.275783    0.557172
H        3.257326    0.037518    1.517401
C        3.941647    1.794672    0.483159
H        2.992722    2.334550    0.586670
H        4.607970    2.136030    1.282735
H        4.394992    2.085546   -0.473345
C        5.074553   -0.474245    0.481992
H        5.585088   -0.269513   -0.467878
H        5.739819   -0.156281    1.292450
H        4.933214   -1.557339    0.561729

40
Ni-L-c_172, G=-863.350151 a.u.
C        3.106164    1.643909   -0.163491
C        1.916573    0.939292   -0.023748
C        1.961671   -0.448772   -0.051606
C        3.157553   -1.199462   -0.214842
C        4.355196   -0.469766   -0.355432
C        4.314558    0.923629   -0.328350
H        3.127125    2.730590   -0.148798
H        5.307757   -0.978645   -0.484289
H        5.239799    1.483675   -0.437056
C        1.352708   -2.547235   -0.006225
H        0.675905   -3.389457    0.067000
C        0.477397    2.283162    1.411652
H       -0.552638    2.625096    1.557132
H        0.768184    1.648476    2.251308
H        1.139218    3.159524    1.382206
N        0.870637   -1.262447    0.074299
N        0.564226    1.494581    0.157707
C        0.174633    2.333504   -1.002048
H       -0.857448    2.676434   -0.874222
H        0.827459    3.211554   -1.100976
H        0.245554    1.735796   -1.913171
C        2.729041   -2.566875   -0.181308
H        3.345295   -3.451881   -0.273236
Ni      -0.658292   -0.236076    0.283971
C       -2.009798   -1.537956    0.433863
C       -2.850530   -0.305298    0.548406
H       -1.920224   -2.157874    1.326604
H       -2.139210   -2.126022   -0.477141
H       -2.143802    0.634464    0.488892
H       -3.278519   -0.170009    1.549915
C       -3.907787   -0.049581   -0.545149
H       -3.422980   -0.232441   -1.514815
C       -4.411786    1.399951   -0.522800
H       -3.592738    2.113895   -0.677874
H       -5.153877    1.570897   -1.310653
H       -4.887208    1.637633    0.437823
C       -5.070211   -1.041787   -0.393230
H       -5.585175   -0.896208    0.565411
H       -5.807742   -0.902444   -1.191801
H       -4.718897   -2.078154   -0.431632

34
Ni-L-c_173, G=-842.779752 a.u.
C       -4.169138   -1.518643    0.364728
C       -2.852392   -1.906024    0.232213
C       -1.697416   -1.087584    0.040883
C       -4.781786   -0.236816    0.354881
C       -1.749850    0.332914   -0.044704
C       -4.193509    1.002092    0.203842
C       -2.822591    1.282245    0.021463
H       -4.868474   -2.342253    0.501807
H       -2.633603   -2.969990    0.274900
H       -5.861534   -0.242680    0.484488
H       -4.858375    1.864406    0.227119
C       -0.837713    2.305513   -0.284300
H       -0.040328    3.024564   -0.428387
C       -2.196164    2.549548   -0.137125
H       -2.687856    3.513821   -0.141852
O       -0.534830   -1.645557   -0.062677
N       -0.563730    0.969170   -0.228880
Ni       0.846017   -0.383641   -0.309415
C        2.342353   -1.537969   -0.402537
C        3.017364   -0.220855   -0.542586
H        2.321711   -2.188783   -1.277174
H        2.508073   -2.079744    0.530653
H        2.184631    0.631708   -0.542895
H        3.447675   -0.054210   -1.538310
C        3.987016    0.223784    0.570815
H        3.502013   -0.001019    1.531298
C        4.269400    1.731303    0.514674
H        3.348047    2.316683    0.623742
H        4.952234    2.032821    1.316926
H        4.735403    2.010017   -0.439598
C        5.287549   -0.588710    0.484731
H        5.806209   -0.396270   -0.463628
H        5.970123   -0.317430    1.298248
H        5.091583   -1.664208    0.547998

36
Ni-L-c_174, G=-843.926007 a.u.
C       -3.311086   -1.391230    0.321972
C       -2.047585   -0.872272    0.111551
C       -1.864475    0.496882   -0.019315
C       -2.931313    1.425072    0.053201
C       -4.226921    0.902539    0.269255
C       -4.394343   -0.472008    0.397722
H       -5.091264    1.558809    0.335067
H       -5.390509   -0.873764    0.563182
C       -0.943212    2.443572   -0.300183
H       -0.150154    3.163412   -0.467502
N       -0.656117    1.097878   -0.232773
O       -0.823781   -1.568089    0.002206
C       -2.297389    2.697230   -0.134246
H       -2.769514    3.671142   -0.147379
C       -0.851904   -2.995035    0.071606
H        0.175800   -3.334752   -0.041772
H       -1.250145   -3.312486    1.041201
H       -1.474875   -3.395324   -0.735421
H       -3.493216   -2.455180    0.428493
Ni       0.673505   -0.293648   -0.303479
C        2.197891   -1.438667   -0.401414
C        2.824151   -0.105447   -0.555570
H        2.202313   -2.093245   -1.275017
H        2.402347   -1.965794    0.533739
H        1.955043    0.726302   -0.561796
H        3.234427    0.073619   -1.557076
C        3.777295    0.394020    0.548833
H        3.311455    0.149672    1.513873
C        3.980739    1.913733    0.482898
H        3.031995    2.450951    0.600451
H        4.655705    2.251433    1.276972
H        4.422524    2.211486   -0.476981
C        5.116275   -0.352854    0.453118
H        5.615392   -0.140099   -0.501170
H        5.791146   -0.040774    1.258058
H        4.977726   -1.436908    0.525660

36
Ni-L-c_175, G=-843.907002 a.u.
C        3.246617   -0.938134   -0.224010
C        2.039554   -0.290884   -0.046003
C        1.762304    1.079743    0.029483
C        2.935493    1.862557   -0.104112
C        4.195654    1.253063   -0.288795
C        4.395762   -0.126567   -0.354174
H        2.872111    2.945242   -0.064993
H        5.060125    1.906420   -0.385259
H        5.384774   -0.548825   -0.497089
C        0.141107    2.826697    0.301953
H       -0.934388    2.958425    0.455990
H        0.657248    3.322488    1.142379
H        0.414119    3.379493   -0.613784
C        1.571771   -2.462079   -0.040953
H        0.885702   -3.290678    0.028741
N        0.456055    1.416179    0.213043
O        0.995091   -1.198366    0.069338
C        2.910621   -2.353254   -0.216775
H        3.590200   -3.187497   -0.329511
Ni      -0.660977   -0.160837    0.315212
C       -2.010441   -1.514404    0.439753
C       -2.821409   -0.281313    0.550345
H       -1.924288   -2.135858    1.332532
H       -2.125351   -2.092413   -0.480085
H       -2.079567    0.666477    0.526113
H       -3.257887   -0.129921    1.545392
C       -3.833177    0.038739   -0.568354
H       -3.331876   -0.162000   -1.525594
C       -4.261782    1.512245   -0.547529
H       -3.403633    2.182072   -0.680496
H       -4.976044    1.722509   -1.351256
H       -4.747410    1.768487    0.403139
C       -5.046815   -0.895699   -0.450747
H       -5.576314   -0.731653    0.496810
H       -5.757043   -0.711432   -1.264711
H       -4.747792   -1.948478   -0.490763

40
Ni-L-c_176, G=-1149.986938 a.u.
C        3.430794    1.237098   -0.243332
C        2.131352    0.754040   -0.074280
C        1.943356   -0.635537   -0.052767
C        3.014257   -1.568367   -0.194396
C        4.309809   -1.048887   -0.363133
C        4.504029    0.333403   -0.385863
H        3.627056    2.306859   -0.266534
H        5.162684   -1.714804   -0.475940
H        5.508777    0.727291   -0.516686
C        1.044750   -2.633650    0.062275
H        0.255165   -3.367081    0.165010
C        0.781267    2.785873    1.566416
H       -0.125738    3.382492    1.712203
H        0.962914    2.200905    2.472626
H        1.628857    3.460747    1.406248
N        0.745368   -1.290005    0.103116
C        0.409647    2.800708   -1.293995
H       -0.502475    3.399343   -1.196138
H        1.271721    3.473952   -1.349601
H        0.351451    2.225671   -2.222632
C        2.398381   -2.858290   -0.115443
H        2.883118   -3.823819   -0.180409
P        0.561754    1.632924    0.134697
Ni      -0.793275   -0.246907    0.305723
C       -2.111996   -1.612707    0.465364
C       -2.965544   -0.401287    0.559546
H       -1.989301   -2.213029    1.366587
H       -2.200752   -2.207922   -0.444816
H       -2.268285    0.566775    0.507655
H       -3.404820   -0.257927    1.554822
C       -4.004226   -0.155501   -0.553870
H       -3.501534   -0.343550   -1.513292
C       -4.511741    1.292888   -0.550765
H       -3.690914    2.006518   -0.694729
H       -5.239337    1.455810   -1.353709
H       -5.006358    1.535294    0.398974
C       -5.166487   -1.149962   -0.415358
H       -5.696576   -1.001414    0.534553
H       -5.892010   -1.015908   -1.225847
H       -4.811715   -2.185554   -0.443265

34
Ni-L-c_177, G=-1165.759218 a.u.
C       -4.460729   -1.097475    0.382588
C       -3.196552   -1.651778    0.279159
C       -1.943001   -1.017675    0.083766
C       -4.891205    0.247771    0.326817
C       -1.771959    0.381513   -0.045487
C       -4.127179    1.385006    0.148421
C       -2.732631    1.466743   -0.019915
H       -5.260052   -1.821495    0.532318
H       -3.147377   -2.735140    0.358241
H       -5.962084    0.400317    0.439177
H       -4.661076    2.334038    0.135410
C       -0.647113    2.243835   -0.324519
H        0.228850    2.862627   -0.476582
C       -1.967876    2.647032   -0.202652
H       -2.347511    3.659752   -0.239220
N       -0.522583    0.887757   -0.230864
S       -0.515534   -2.010869   -0.005368
Ni       0.932811   -0.393247   -0.297948
C        2.508748   -1.444683   -0.387221
C        3.116506   -0.085551   -0.538832
H        2.555297   -2.101578   -1.256757
H        2.734187   -1.968483    0.544134
H        2.257186    0.716185   -0.548637
H        3.550584    0.080044   -1.533296
C        4.070084    0.398690    0.572580
H        3.591494    0.165283    1.534442
C        4.299176    1.914715    0.504840
H        3.357315    2.467724    0.609042
H        4.970590    2.247724    1.304438
H        4.754876    2.202210   -0.451866
C        5.399967   -0.365765    0.497810
H        5.915214   -0.160183   -0.449732
H        6.069026   -0.065323    1.312432
H        5.243966   -1.447459    0.566810

36
Ni-L-c_178, G=-1166.927171 a.u.
C       -3.551113   -1.193560    0.000857
C       -2.220025   -0.799884   -0.094330
C       -1.895524    0.556401   -0.050375
C       -2.887775    1.569560    0.105399
C       -4.228174    1.157573    0.217947
C       -4.542456   -0.201484    0.166198
H       -5.024526    1.888488    0.338848
H       -5.580829   -0.511771    0.247515
C       -0.821066    2.452527   -0.064029
H        0.033089    3.117595   -0.121611
N       -0.640309    1.088290   -0.154346
C       -2.152380    2.798359    0.095351
H       -2.547259    3.801583    0.190251
H       -3.829766   -2.242445   -0.051253
S       -0.801079   -1.875645   -0.336551
C       -0.588154   -2.603791    1.340423
H        0.343200   -3.175109    1.336332
H       -0.546404   -1.813517    2.091435
H       -1.428675   -3.271788    1.540580
Ni       0.734075   -0.235548   -0.400495
C        2.304259   -1.291866   -0.631774
C        2.898316    0.076059   -0.633833
H        2.336297   -1.843421   -1.572494
H        2.553501   -1.918501    0.228784
H        2.028578    0.872680   -0.535207
H        3.306036    0.365590   -1.610453
C        3.864113    0.446946    0.510758
H        3.409042    0.093163    1.447154
C        4.062519    1.965055    0.616631
H        3.113070    2.481827    0.801860
H        4.744021    2.214725    1.437473
H        4.493704    2.371286   -0.307625
C        5.205433   -0.276882    0.321328
H        5.695929    0.047141   -0.605801
H        5.886054   -0.057208    1.151743
H        5.072449   -1.362778    0.268277

40
Ni-L-c_179, G=-883.590462 a.u.
C        3.194698   -1.138646   -0.210463
C        2.010348   -0.422734   -0.058164
C        1.875285    0.950117   -0.016933
C        3.061863    1.675197   -0.144249
C        4.288075    0.998254   -0.301554
C        4.378190   -0.394548   -0.337103
H        3.053459    2.760467   -0.123407
H        5.194097    1.587874   -0.397982
H        5.339842   -0.881880   -0.459168
C        0.125919    2.311753   -1.018758
H       -0.906305    2.645770   -0.888290
H        0.773321    3.191961   -1.109526
H        0.202218    1.717434   -1.931675
C        1.459156   -2.579251   -0.029178
H        0.731388   -3.371061    0.043584
N        0.517607    1.472758    0.153557
C        0.414650    2.273037    1.411189
H        1.070180    3.151160    1.376366
H       -0.617759    2.608727    1.535801
H        0.698506    1.649761    2.261739
O        0.932382   -1.278235    0.054449
C        2.799295   -2.536050   -0.187243
H        3.443675   -3.399561   -0.278259
Ni      -0.695161   -0.221913    0.278137
C       -2.030439   -1.566675    0.431914
C       -2.864822   -0.355929    0.545267
H       -1.883838   -2.171759    1.327755
H       -2.118851   -2.149323   -0.487454
H       -2.122637    0.598494    0.473884
H       -3.259021   -0.190387    1.554742
C       -3.913977   -0.064015   -0.547827
H       -3.440161   -0.262760   -1.519576
C       -4.375662    1.398781   -0.516264
H       -3.542219    2.093943   -0.682853
H       -5.118759    1.585368   -1.297589
H       -4.838123    1.648510    0.446619
C       -5.098941   -1.028454   -0.376805
H       -5.596371   -0.873366    0.588430
H       -5.840691   -0.859089   -1.163877
H       -4.781564   -2.075158   -0.430558

34
Ni-L-c_180, G=-863.002471 a.u.
C       -4.127438   -1.642686    0.342966
C       -2.794918   -1.954388    0.212852
C       -1.675549   -1.075454    0.034423
C       -4.812301   -0.388679    0.343315
C       -1.854652    0.338935   -0.029993
C       -4.301874    0.877881    0.209448
C       -2.931662    1.218221    0.036186
H       -4.781231   -2.502658    0.467939
H       -2.514827   -3.003813    0.244716
H       -5.889452   -0.458356    0.467543
H       -5.002631    1.707879    0.236839
C       -1.030909    2.391509   -0.247896
H       -0.209570    3.078463   -0.382392
C       -2.368139    2.539639   -0.107748
H       -2.912164    3.473940   -0.104690
O       -0.495108   -1.552864   -0.069912
O       -0.690731    1.055522   -0.203464
Ni       0.916760   -0.338710   -0.305148
C        2.379134   -1.502680   -0.411757
C        3.091026   -0.205991   -0.541459
H        2.297210   -2.139851   -1.292606
H        2.500666   -2.056184    0.520762
H        2.269386    0.658008   -0.522077
H        3.502623   -0.040360   -1.544098
C        4.079422    0.202139    0.570723
H        3.597680   -0.018417    1.533827
C        4.402389    1.701035    0.516940
H        3.501563    2.315901    0.643277
H        5.101027    1.974231    1.313817
H        4.867684    1.972754   -0.438672
C        5.352644   -0.650946    0.455704
H        5.863315   -0.468386   -0.497837
H        6.051289   -0.400161    1.260344
H        5.131832   -1.721602    0.522225

32
Ni-L-c_181, G=-824.524166 a.u.
C       -1.387290    2.357961   -0.256425
C       -2.730622    2.375967   -0.082253
C       -3.168054    1.001395    0.087822
C       -2.004487    0.249194   -0.002291
C       -4.372508    0.303952    0.301473
C       -1.860507   -1.137118    0.091077
C       -3.081160   -1.805566    0.304451
C       -4.289766   -1.086590    0.403645
H       -5.324475    0.818275    0.383471
H       -0.647078    3.126298   -0.417252
H       -3.346065    3.265700   -0.075235
H       -5.204105   -1.651632    0.568618
O       -0.896576    1.057961   -0.213482
O       -0.661468   -1.693129   -0.020831
H       -3.076137   -2.887893    0.391465
Ni       0.636285   -0.406774   -0.292855
C        2.150751   -1.491096   -0.394112
C        2.816498   -0.159724   -0.559783
H        2.123141   -2.152385   -1.260316
H        2.333977   -2.020790    0.542291
H        1.986245    0.668525   -0.559428
H        3.238818   -0.015235   -1.562416
C        3.803601    0.288809    0.536680
H        3.327864    0.081407    1.505685
C        4.097279    1.792916    0.454838
H        3.182277    2.388227    0.566406
H        4.791465    2.100325    1.244759
H        4.554230    2.054229   -0.508533
C        5.096125   -0.535937    0.446331
H        5.606169   -0.359897   -0.509722
H        5.789071   -0.259941    1.249102
H        4.893815   -1.609184    0.526818

32
Ni-L-c_182, G=-1209.269779 a.u.
C        1.320842    2.347176    0.025121
C        2.656496    2.416110    0.188844
C        3.170147    1.058338    0.204194
C        2.051877    0.241274    0.041053
C        4.422775    0.438395    0.333359
C        2.101416   -1.137008   -0.002138
C        3.337064   -1.756627    0.124893
C        4.483804   -0.954375    0.291629
H        5.325731    1.025595    0.462527
H        0.527733    3.073187   -0.046002
H        3.226757    3.329377    0.289025
H        5.444886   -1.448361    0.389932
O        0.902826    1.001713   -0.071158
H        3.417669   -2.837709    0.095976
Cl       0.570587   -1.998782   -0.218775
Ni      -0.770075    0.023131   -0.312468
C       -2.070806    1.390985   -0.421974
C       -2.937149    0.201955   -0.548147
H       -1.905771    2.005676   -1.308245
H       -2.119756    1.952782    0.513217
H       -2.223801   -0.765479   -0.521473
H       -3.352816    0.076472   -1.554810
C       -3.968380   -0.089832    0.563207
H       -3.467648    0.076857    1.527307
C       -4.459318   -1.542324    0.508532
H       -3.637071   -2.256569    0.643097
H       -5.189635   -1.728923    1.301587
H       -4.947480   -1.760773   -0.449095
C       -5.133630    0.905203    0.436705
H       -5.655030    0.782110   -0.520316
H       -5.861728    0.734000    1.235788
H       -4.793334    1.944065    0.507358

32
Ni-L-c_183, G=-848.899796 a.u.
C        1.542972    2.285783    0.112534
C        2.879305    2.193427    0.272645
C        3.240017    0.785849    0.224578
C        2.034888    0.120215    0.030989
C        4.402943    0.000982    0.316056
C        1.914919   -1.245260   -0.076337
C        3.042662   -2.034514    0.010087
C        4.282591   -1.385341    0.207858
H        5.375694    0.456398    0.466875
H        0.837374    3.099856    0.078341
H        3.546811    3.032917    0.410898
H        5.173907   -2.000049    0.276798
O        0.974643    1.000923   -0.042258
H        2.974967   -3.113612   -0.071684
F        0.627777   -1.720964   -0.269595
Ni      -0.700433    0.038566   -0.321237
C       -2.055749    1.338509   -0.399431
C       -2.871107    0.112298   -0.560608
H       -1.917520    1.985099   -1.267587
H       -2.133264    1.874282    0.549142
H       -2.119973   -0.817616   -0.561914
H       -3.283671    0.001558   -1.570324
C       -3.890007   -0.249627    0.541435
H       -3.395263   -0.091135    1.510078
C       -4.323318   -1.718239    0.445014
H       -3.473021   -2.402906    0.557292
H       -5.043960   -1.956375    1.233100
H       -4.804627   -1.927811   -0.518022
C       -5.092795    0.702810    0.442597
H       -5.610162    0.586065   -0.517387
H       -5.812753    0.481512    1.236703
H       -4.793463    1.751909    0.542259

36
Ni-L-c_184, G=-864.170301 a.u.
C       -1.480892   -2.476708    0.034194
C       -2.819441   -2.419971    0.199524
C       -3.207926   -1.019422    0.210851
C       -2.020979   -0.320606    0.044655
C       -4.387622   -0.263309    0.336236
C       -1.887248    1.053952   -0.010546
C       -3.052356    1.801049    0.112756
C       -4.282674    1.124863    0.284403
H       -5.352558   -0.740231    0.468816
H       -0.759808   -3.274842   -0.034732
H       -3.469293   -3.278001    0.303051
H       -5.181447    1.725632    0.378895
O       -0.943262   -1.178416   -0.066674
O       -0.579099    1.488667   -0.184831
H       -3.036225    2.884263    0.079998
C       -0.346267    2.913144   -0.273170
H       -0.886515    3.322374   -1.130903
H       -0.666028    3.396804    0.653543
H        0.726597    3.036801   -0.410863
Ni       0.701171   -0.147767   -0.301611
C        2.042079   -1.469116   -0.435360
C        2.874290   -0.252338   -0.547209
H        1.901058   -2.078254   -1.329537
H        2.120302   -2.045775    0.488721
H        2.129822    0.690589   -0.500913
H        3.284071   -0.098801   -1.552356
C        3.902767    0.050271    0.562720
H        3.413869   -0.149889    1.526508
C        4.349617    1.517638    0.534327
H        3.506045    2.203181    0.688842
H        5.078995    1.712695    1.326309
H        4.823828    1.770445   -0.421956
C        5.098079   -0.904816    0.412233
H        5.610962   -0.746470   -0.544278
H        5.824365   -0.728298    1.211905
H        4.789506   -1.954518    0.462411

38
Ni-L-c_185, G=-1168.997403 a.u.
C       -4.491437    0.938525    0.126454
C       -3.224625    1.466638    0.013223
C       -1.960645    0.814117   -0.144760
C       -4.948692   -0.414132    0.108697
C       -1.872695   -0.603851   -0.084232
C       -4.208972   -1.565358    0.040962
C       -2.788457   -1.656788   -0.015617
H       -5.283646    1.676448    0.229170
H       -3.179397    2.551810    0.029496
H       -6.026631   -0.537332    0.168932
H       -4.745995   -2.509975    0.056581
C       -0.712560   -2.519500   -0.015153
H        0.216918   -3.067356   -0.006592
C       -2.015298   -2.873118    0.017316
H       -2.406163   -3.879854    0.066714
O       -0.594527   -1.143819   -0.074353
P       -0.457596    1.664827   -0.538620
C       -0.606302    3.395654    0.108723
H        0.366147    3.875287   -0.034693
H       -1.342704    3.970466   -0.460767
H       -0.856059    3.423820    1.173511
Ni       1.011419    0.192015    0.105848
C        2.520177    1.267336    0.390249
C        3.171534   -0.063798    0.640249
H        2.406137    1.929652    1.249836
H        2.841069    1.796964   -0.508723
H        2.365054   -0.899533    0.547528
H        3.470761   -0.186521    1.688240
C        4.293797   -0.493569   -0.329591
H        3.934576   -0.301677   -1.351073
C        4.604728   -1.990145   -0.197085
H        3.724367   -2.608479   -0.416784
H        5.396035   -2.285729   -0.893294
H        4.946640   -2.235726    0.816114
C        5.548189    0.359705   -0.087287
H        5.941168    0.199945    0.924540
H        6.337291    0.090048   -0.796800
H        5.342401    1.429167   -0.204426

40
Ni-L-c_186, G=-1170.239950 a.u.
C       -2.895839    1.787383    0.047062
C       -1.938927    0.772046   -0.003984
C       -2.183394   -0.589427    0.122052
C       -3.527163   -0.940423    0.318954
C       -4.525661    0.047779    0.378121
C       -4.231561    1.406395    0.245068
H       -3.809122   -1.983691    0.427670
H       -5.555583   -0.258424    0.531628
H       -5.022574    2.147929    0.294144
C       -1.003236   -2.854415   -1.353306
H       -0.140367   -3.521454   -1.444246
H       -1.895773   -3.455277   -1.151487
H       -1.135441   -2.321547   -2.298732
C       -0.863267    2.703293   -0.279323
H        0.037624    3.275146   -0.436926
C       -0.633781   -2.661731    1.537563
H       -1.538028   -3.269172    1.646109
H        0.235410   -3.325466    1.496015
H       -0.534143   -2.007772    2.407995
O       -0.678566    1.314673   -0.203900
C       -2.165203    3.026435   -0.134840
H       -2.569695    4.028904   -0.154501
P       -0.704247   -1.650378    0.003656
Ni       0.822174   -0.106157   -0.296379
C        2.351043   -1.189223   -0.413612
C        3.023400    0.144490   -0.572509
H        2.350966   -1.845603   -1.285452
H        2.568539   -1.726379    0.512307
H        2.211858    0.981626   -0.560235
H        3.436058    0.279853   -1.579366
C        4.030015    0.566135    0.521102
H        3.559125    0.365709    1.494674
C        4.351082    2.064036    0.436368
H        3.451225    2.680101    0.561911
H        5.059628    2.353122    1.218953
H        4.803960    2.317972   -0.530057
C        5.304442   -0.284892    0.412558
H        5.806658   -0.117062   -0.548230
H        6.009724   -0.019435    1.206730
H        5.089610   -1.355681    0.498434

34
Ni-L-c_187, G=-1185.975016 a.u.
C       -4.443036   -1.199251    0.370682
C       -3.163317   -1.702037    0.267193
C       -1.919281   -1.025074    0.078645
C       -4.929391    0.137428    0.323298
C       -1.865779    0.385365   -0.032768
C       -4.219398    1.301133    0.156892
C       -2.814081    1.417394   -0.006689
H       -5.213638   -1.953115    0.512592
H       -3.071164   -2.782643    0.338144
H       -6.005199    0.242683    0.433880
H       -4.778137    2.233090    0.147682
C       -0.776700    2.318470   -0.300323
H        0.130604    2.884652   -0.444194
C       -2.081454    2.646225   -0.181161
H       -2.498953    3.643003   -0.211320
O       -0.617542    0.949954   -0.213196
S       -0.481236   -1.960468   -0.011363
Ni       0.987393   -0.365935   -0.296122
C        2.538158   -1.423362   -0.397759
C        3.172436   -0.078962   -0.539459
H        2.527697   -2.072429   -1.273857
H        2.723860   -1.960436    0.533962
H        2.319905    0.732865   -0.539032
H        3.591811    0.084454   -1.539396
C        4.136158    0.380430    0.575283
H        3.656796    0.150698    1.537694
C        4.393858    1.891241    0.507326
H        3.465759    2.467068    0.621098
H        5.074433    2.204524    1.305212
H        4.852772    2.172855   -0.448567
C        5.447704   -0.414834    0.482761
H        5.959062   -0.218807   -0.467809
H        6.126637   -0.125570    1.291449
H        5.275580   -1.493876    0.557736

32
Ni-L-c_188, G=-1147.504273 a.u.
C        1.390341    2.331267    0.032886
C        2.729362    2.357983    0.216133
C        3.196997    0.983958    0.226640
C        2.059302    0.202903    0.041555
C        4.424155    0.313644    0.367299
C        1.973904   -1.181432   -0.024673
C        3.217892   -1.818973    0.119334
C        4.401933   -1.081002    0.309466
H        5.353151    0.855259    0.514583
H        0.624667    3.086078   -0.042474
H        3.325356    3.253181    0.331758
H        5.336334   -1.626199    0.415045
O        0.937465    1.017434   -0.079503
H        3.260514   -2.903356    0.082140
S        0.398468   -1.938019   -0.269766
Ni      -0.732651    0.050717   -0.337429
C       -2.051574    1.451482   -0.426253
C       -2.881038    0.237885   -0.552125
H       -1.942961    2.082803   -1.309125
H       -2.130537    2.009078    0.509284
H       -2.154858   -0.732960   -0.565641
H       -3.329648    0.112987   -1.545158
C       -3.876061   -0.099409    0.576326
H       -3.357583    0.078725    1.528796
C       -4.310967   -1.570494    0.531629
H       -3.453493   -2.245400    0.637407
H       -5.013681   -1.792552    1.342197
H       -4.812823   -1.804797   -0.416222
C       -5.085784    0.844254    0.496854
H       -5.630458    0.703638   -0.445787
H       -5.784447    0.645108    1.317202
H       -4.781273    1.894765    0.555853

36
Ni-L-c_189, G=-1187.163262 a.u.
C       -1.296088   -2.474123    0.309839
C       -2.639474   -2.548776    0.395744
C       -3.163856   -1.208447    0.209914
C       -2.048806   -0.392394    0.022212
C       -4.426852   -0.597377    0.174914
C       -2.077567    0.973471   -0.203106
C       -3.344239    1.562956   -0.251282
C       -4.495381    0.778006   -0.053690
H       -5.332625   -1.178329    0.314902
H       -0.493363   -3.189753    0.379534
H       -3.205172   -3.453449    0.571200
H       -5.466292    1.261339   -0.091711
O       -0.887872   -1.145785    0.080740
H       -3.440987    2.626336   -0.446718
S       -0.516124    1.810052   -0.474163
C       -0.263120    2.687207    1.127480
H        0.715031    3.170580    1.067226
H       -1.036088    3.449740    1.237223
H       -0.290452    1.988948    1.965182
Ni       0.765065   -0.171567   -0.313416
C        2.054679   -1.574744   -0.309303
C        2.918478   -0.420591   -0.604060
H        1.850978   -2.284706   -1.112010
H        2.139109   -2.026545    0.681215
H        2.207935    0.561849   -0.652324
H        3.288024   -0.405277   -1.635962
C        4.000003   -0.013466    0.418924
H        3.544691   -0.069538    1.417951
C        4.492653    1.420171    0.182429
H        3.678338    2.151259    0.268455
H        5.256713    1.690038    0.917817
H        4.939254    1.527213   -0.813610
C        5.157740   -1.022888    0.352675
H        5.634349   -1.010869   -0.635080
H        5.922493   -0.768925    1.093582
H        4.818197   -2.044636    0.553318

38
Ni-L-c_190, G=-878.624291 a.u.
C        2.718088    2.186290   -0.208410
C        1.862328    3.232078   -0.107083
C        0.605741    1.360181    0.090954
H        2.047544    4.294639   -0.147591
N        0.583132    2.706632    0.074780
N        1.931874    1.043718   -0.084785
C       -0.613881    3.532588    0.232145
H       -0.515816    4.165367    1.118192
H       -0.751842    4.160212   -0.652182
H       -1.474869    2.875804    0.349078
H        3.786028    2.167548   -0.353268
C        2.302062   -0.315069   -0.108125
C        3.610335   -0.753101   -0.281529
N        1.258950   -1.159743    0.056068
C        3.847904   -2.126763   -0.284170
H        4.421866   -0.047067   -0.410852
C        1.503098   -2.484439    0.051439
C        2.780210   -3.007943   -0.115237
H        4.858400   -2.499811   -0.417153
H        0.641208   -3.124838    0.186376
H        2.926830   -4.081957   -0.111544
Ni      -0.451633   -0.273518    0.271440
C       -1.643922   -1.756934    0.478026
C       -2.591944   -0.631113    0.561971
H       -1.452913   -2.321824    1.391553
H       -1.699046   -2.377618   -0.418904
H       -1.958068    0.397843    0.457785
H       -3.000469   -0.477576    1.567651
C       -3.672954   -0.486154   -0.529681
H       -3.186979   -0.669364   -1.498522
C       -4.281648    0.922058   -0.548563
H       -3.524099    1.688899   -0.756582
H       -5.049384    1.002082   -1.324695
H       -4.755884    1.162124    0.411363
C       -4.754919   -1.556925   -0.318143
H       -5.262699   -1.417223    0.644305
H       -5.512742   -1.494637   -1.106029
H       -4.332027   -2.566864   -0.333305

40
Ni-L-c_191, G=-954.834347 a.u.
C       -2.610979    1.738016    0.117849
C       -1.923719    2.923676    0.032306
C       -0.359328    1.271616   -0.147852
H       -2.271426    3.944271    0.070039
N       -0.576053    2.607770   -0.126751
N       -1.616262    0.762494    0.002998
C        0.473365    3.619257   -0.258957
H        0.292142    4.229510   -1.147589
H        0.486964    4.258526    0.627548
H        1.431590    3.110196   -0.355987
C       -1.859468   -0.594027    0.033332
C       -3.179591   -1.041686    0.190458
N       -0.768039   -1.368656   -0.096682
C       -3.343774   -2.438738    0.210703
C       -0.959249   -2.700016   -0.073714
C       -2.229764   -3.263066    0.078206
H       -4.335321   -2.865994    0.328804
H       -0.074079   -3.314685   -0.179822
H       -2.332561   -4.342291    0.090681
C       -4.232574   -0.048544    0.314068
H       -5.253210   -0.396735    0.435770
C       -3.964519    1.286442    0.279591
H       -4.757818    2.019753    0.372061
Ni       0.858454   -0.292511   -0.293638
C        2.185329   -1.658406   -0.455509
C        3.027273   -0.449944   -0.539551
H        2.063409   -2.251249   -1.363037
H        2.275441   -2.258396    0.452481
H        2.301374    0.515742   -0.471521
H        3.445058   -0.278804   -1.538615
C        4.062856   -0.186657    0.573846
H        3.571341   -0.396424    1.534512
C        4.536327    1.272765    0.577611
H        3.703984    1.968517    0.746014
H        5.269867    1.440336    1.372631
H        5.014004    1.536908   -0.374222
C        5.244837   -1.155083    0.410397
H        5.761241   -0.986756   -0.542848
H        5.973721   -1.007127    1.214021
H        4.917918   -2.199887    0.437308

36
Ni-L-c_192, G=-840.097793 a.u.
C        3.178850    1.581133   -0.243912
C        2.336120   -0.813676   -0.144061
C        3.392347   -1.689960   -0.317327
C        2.520579    2.769077   -0.126811
C        0.979059    1.119197    0.084807
H        2.884713    3.784075   -0.167756
N        1.179987    2.466209    0.073622
N        2.222881    0.594413   -0.112051
C        0.134763    3.461181    0.250092
H        0.341760    4.084671    1.126069
H        0.058798    4.101166   -0.635173
H       -0.812022    2.941289    0.397999
C        1.442964   -2.804642   -0.022489
H        0.661476   -3.542836    0.093361
C        2.803639   -2.984236   -0.236992
H        3.320734   -3.931108   -0.326523
H        4.222623    1.362930   -0.405432
H        4.435011   -1.447958   -0.477970
N        1.153281   -1.466945    0.035119
Ni      -0.336975   -0.345216    0.271397
C       -1.733154   -1.630405    0.469422
C       -2.509267   -0.369244    0.575456
H       -1.639514   -2.235115    1.371417
H       -1.891309   -2.225325   -0.431861
H       -1.754757    0.555833    0.491719
H       -2.912154   -0.188288    1.580166
C       -3.564029   -0.071410   -0.509622
H       -3.102806   -0.299405   -1.480992
C       -3.986342    1.404112   -0.511564
H       -3.131046    2.066056   -0.697233
H       -4.731583    1.599886   -1.290890
H       -4.431268    1.688475    0.451218
C       -4.778976   -0.992654   -0.324965
H       -5.271933   -0.800620    0.637213
H       -5.518582   -0.827122   -1.116936
H       -4.485194   -2.047137   -0.346554

38
Ni-L-c_193, G=-916.300731 a.u.
C       -2.880880    1.327645    0.140425
C       -1.823730   -0.834590    0.041884
C       -3.014361   -1.531545    0.204494
C       -4.196350   -0.732218    0.342223
C       -4.137522    0.649871    0.312067
C       -2.356738    2.609220    0.050470
C       -0.576295    1.175231   -0.151962
H       -5.166145   -1.206245    0.473206
H       -5.040609    1.241017    0.417174
H       -2.832610    3.575966    0.093542
N       -0.978070    2.478392   -0.123967
N       -1.754125    0.522665    0.010922
C       -0.078097    3.612531   -0.262701
H       -0.345940    4.208596   -1.141163
H       -0.123581    4.248337    0.627447
H        0.937017    3.232628   -0.382283
C       -1.196391   -2.879350   -0.010219
H       -0.513815   -3.715093   -0.086180
C       -2.573780   -2.904536    0.167365
H       -3.183876   -3.793770    0.258649
N       -0.719651   -1.573146   -0.089888
Ni       0.776538   -0.373464   -0.302090
C        2.206490   -1.614951   -0.460029
C        2.956102   -0.335325   -0.552994
H        2.144341   -2.225258   -1.361186
H        2.352121   -2.203002    0.447957
H        2.178842    0.566059   -0.501648
H        3.384926   -0.155544   -1.547058
C        3.969693   -0.005727    0.561913
H        3.483570   -0.236920    1.520313
C        4.354159    1.480092    0.563366
H        3.476034    2.120958    0.711793
H        5.066630    1.701453    1.366050
H        4.825098    1.766574   -0.386255
C        5.211510   -0.898573    0.422655
H        5.728712   -0.703034   -0.525930
H        5.922342   -0.707606    1.234896
H        4.943937   -1.960151    0.445981

35
Ni-L-c_194, G=-822.904752 a.u.
C       -1.895656    1.287490    0.055277
C       -2.591182    2.503155    0.165108
C       -1.630578    3.516181    0.021532
C       -0.396069    2.874360   -0.169145
N       -0.551789    1.531901   -0.149144
H       -3.654226    2.631800    0.327418
H       -1.800441    4.584989    0.050307
H        0.579162    3.322652   -0.318145
C       -2.282975   -0.086635    0.108253
C       -3.597243   -0.563473    0.303783
N       -1.252780   -0.982824   -0.050724
C       -3.839756   -1.924237    0.332893
H       -4.401670    0.153472    0.428362
C       -1.503425   -2.304801   -0.020728
C       -2.774416   -2.824408    0.167352
H       -4.850813   -2.293412    0.483034
H       -0.643005   -2.950083   -0.153672
H       -2.926347   -3.897888    0.184025
Ni       0.435485   -0.116732   -0.298419
C        1.667508   -1.555039   -0.466485
C        2.590281   -0.389739   -0.580404
H        1.536897   -2.162999   -1.363963
H        1.771646   -2.158244    0.439199
H        1.951082    0.608711   -0.528802
H        3.026081   -0.278151   -1.581221
C        3.655379   -0.193310    0.517795
H        3.157931   -0.355623    1.484635
C        4.230248    1.229709    0.505857
H        3.446041    1.980047    0.663961
H        4.977965    1.357233    1.296695
H        4.719827    1.449111   -0.452064
C        4.765869   -1.242951    0.363584
H        5.290910   -1.118254   -0.592566
H        5.507093   -1.145564    1.165047
H        4.362377   -2.260658    0.394509

35
Ni-L-c_195, G=-843.139836 a.u.
C        1.225194   -2.886391   -0.075765
C        2.545173   -3.121958   -0.275676
C        3.203766   -1.849181   -0.318117
C        2.249183   -0.892056   -0.141185
O        1.016030   -1.522252    0.010234
H        0.346579   -3.502051    0.025762
H        3.008622   -4.092377   -0.382350
H        4.261433   -1.680122   -0.463165
C        2.187074    0.555122   -0.070293
C        3.317220    1.370249   -0.197336
N        0.946929    1.078474    0.131172
C        3.165276    2.749988   -0.114504
H        4.292877    0.924757   -0.357470
C        0.814575    2.416416    0.209924
C        1.891917    3.286269    0.093103
H        4.029417    3.399836   -0.210319
H       -0.190877    2.789336    0.371916
H        1.732902    4.356376    0.163866
Ni      -0.480566   -0.296702    0.279562
C       -1.974654   -1.463460    0.446444
C       -2.641405   -0.156396    0.574667
H       -1.899510   -2.086538    1.338986
H       -2.153230   -2.024578   -0.473353
H       -1.777400    0.694697    0.510776
H       -3.003075    0.053931    1.587904
C       -3.643031    0.285644   -0.512002
H       -3.208187    0.021373   -1.486202
C       -3.886372    1.800128   -0.478956
H       -2.961502    2.364565   -0.656375
H       -4.601670    2.092365   -1.253862
H       -4.298424    2.115405    0.487636
C       -4.954063   -0.497248   -0.333711
H       -5.419253   -0.271169    0.633608
H       -5.667402   -0.223332   -1.117625
H       -4.791312   -1.578893   -0.387111

37
Ni-L-c_196, G=-919.323504 a.u.
C       -4.205149   -0.975185    0.315666
C       -2.886583   -1.442940    0.184177
C       -1.759733   -0.629043    0.023617
C       -4.653966    0.348839    0.313257
C       -1.571000    0.735029   -0.053224
C       -3.952934    1.562180    0.183582
C       -2.581582    1.774667    0.018548
H       -4.971900   -1.736866    0.433538
H       -5.728392    0.460496    0.431127
H       -4.569668    2.457933    0.216692
O       -0.623545   -1.402054   -0.075521
N       -0.335332    1.250425   -0.216318
C       -0.508335    2.615421   -0.254517
H        0.346184    3.267695   -0.381033
C       -1.034162   -2.735866    0.023246
C       -2.371862   -2.802084    0.178748
H       -2.952145   -3.708683    0.280495
H       -0.243071   -3.465921   -0.038823
C       -1.839257    2.979579   -0.117182
H       -2.234469    3.985934   -0.114739
Ni       1.005786   -0.200496   -0.314241
C        2.436527   -1.451303   -0.428319
C        3.175869   -0.183515   -0.540010
H        2.355331   -2.074593   -1.320415
H        2.553528   -2.016133    0.499293
H        2.359028    0.716400   -0.510836
H        3.582291    0.000749   -1.541369
C        4.161801    0.212236    0.578641
H        3.679542   -0.021898    1.538168
C        4.486096    1.711518    0.547007
H        3.586664    2.324819    0.685698
H        5.187504    1.970298    1.346233
H        4.949707    1.996988   -0.405433
C        5.434645   -0.640193    0.450177
H        5.943840   -0.445743   -0.501761
H        6.134601   -0.398752    1.256617
H        5.212858   -1.711405    0.503212

33
Ni-L-c_197, G=-804.621514 a.u.
C        1.700486   -2.556349   -0.085579
C        3.034475   -2.609790   -0.310895
C        3.529375   -1.261548   -0.362524
C        2.467799   -0.422347   -0.164347
O        1.323503   -1.220592    0.008884
H        0.906718   -3.274394    0.031021
H        3.617074   -3.513160   -0.429854
H        4.551474   -0.953307   -0.526559
C        2.170621    0.974385   -0.080401
C        2.949518    2.129844   -0.182307
N        0.848105    1.313452    0.151159
C        2.065618    3.215041   -0.005613
H        4.016498    2.174694   -0.360490
C        0.795526    2.672344    0.194949
H        2.319262    4.267454   -0.020943
H       -0.142039    3.186588    0.368011
Ni      -0.312173   -0.204916    0.300478
C       -1.667985   -1.540246    0.467565
C       -2.460125   -0.296555    0.591168
H       -1.564938   -2.157499    1.361447
H       -1.811743   -2.121709   -0.445939
H       -1.706153    0.644592    0.551907
H       -2.872471   -0.135131    1.594744
C       -3.487675    0.037503   -0.508855
H       -3.011430   -0.181694   -1.474813
C       -3.882189    1.520528   -0.491181
H       -3.012060    2.169182   -0.648822
H       -4.608691    1.739979   -1.281216
H       -4.341171    1.795550    0.467396
C       -4.718161   -0.869644   -0.357683
H       -5.224094   -0.686257    0.599098
H       -5.440909   -0.676589   -1.158360
H       -4.442932   -1.929060   -0.394979

39
Ni-L-s_001, G=-895.793545 a.u.
C        3.104957   -2.383932   -0.279612
C        3.476961   -1.075923   -0.345944
C        1.214902   -1.177203    0.038379
N        1.736766   -2.424510   -0.044108
H        3.698922   -3.279504   -0.376437
H        4.438582   -0.614934   -0.503375
C        2.973079    2.036216   -0.235702
C        2.202629    3.151157   -0.108090
H        4.032030    1.916322   -0.398735
H        2.479952    4.193589   -0.141691
N        2.080383    0.987599   -0.110170
N        2.303224   -0.375110   -0.147520
N        0.890954    2.734854    0.088725
C        0.792100    1.384234    0.091400
C        0.967764   -3.668009    0.047876
H        0.590683   -3.953750   -0.937830
H        1.617343   -4.456210    0.432365
H        0.134171   -3.520387    0.731190
C       -0.232074    3.654357    0.275779
H       -0.326756    4.308530   -0.594727
H       -1.142829    3.067601    0.388924
H       -0.074765    4.258135    1.173356
Ni      -0.389931   -0.193226    0.280649
C       -2.567888   -0.342270    0.570597
C       -1.706537   -1.553610    0.490494
H       -2.985121   -0.183095    1.572027
H       -1.880071    0.623230    0.484800
H       -1.840613   -2.179067   -0.394056
H       -1.603138   -2.134964    1.407816
C       -3.631817   -0.133585   -0.528911
H       -3.148692   -0.338656   -1.495169
C       -4.155363    1.308620   -0.545060
H       -3.350101    2.029786   -0.737169
H       -4.907711    1.441155   -1.329274
H       -4.625298    1.570072    0.411449
C       -4.778600   -1.137709   -0.337138
H       -5.288050   -0.972054    0.620432
H       -5.522748   -1.027768   -1.132954
H       -4.417675   -2.171575   -0.351999

41
Ni-L-s_002, G=-971.995259 a.u.
C       -2.684685   -2.522650    0.183681
C       -3.046288   -1.192141    0.207587
C       -0.743577   -1.341076   -0.072364
N       -1.303680   -2.583013    0.015218
H       -3.286017   -3.414233    0.270804
C       -2.800735    1.632275    0.127630
C       -2.215837    2.877047    0.032107
H       -2.654543    3.862254    0.066475
N       -1.710439    0.788790    0.011239
N       -1.830087   -0.555119    0.049527
N       -0.846265    2.685114   -0.131351
C       -0.503271    1.362402   -0.147709
C       -0.556314   -3.840214   -0.057272
H       -0.683563   -4.402189    0.871586
H       -0.915153   -4.437017   -0.899730
H        0.496056   -3.603546   -0.199749
C        0.110142    3.784107   -0.274213
H        0.069440    4.431444    0.605569
H        1.108671    3.357852   -0.365504
H       -0.120205    4.367034   -1.169820
C       -4.095510    1.011231    0.296709
H       -4.970698    1.643220    0.391793
C       -4.214255   -0.349038    0.335311
H       -5.184588   -0.814677    0.461468
Ni       0.808713   -0.208334   -0.285087
C        2.997351   -0.208319   -0.543484
C        2.217653   -1.472626   -0.440766
H        3.415242   -0.048996   -1.544611
H        2.246874    0.707149   -0.488105
H        2.372818   -2.059346    0.467003
H        2.155551   -2.086382   -1.340263
C        4.032034    0.096781    0.561651
H        3.550627   -0.114413    1.527459
C        4.458217    1.570694    0.544510
H        3.603179    2.240910    0.702664
H        5.186779    1.774536    1.335858
H        4.925647    1.836399   -0.412027
C        5.244556   -0.834042    0.409497
H        5.753586   -0.660827   -0.546962
H        5.970214   -0.653915    1.209596
H        4.952526   -1.888898    0.449248

23
Ni-L-s_003, G=-1363.840681 a.u.
C        3.195428    0.923002   -0.217669
H        4.030808    1.607521   -0.306335
C        3.318184   -0.389273   -0.360122
H        4.256544   -0.886174   -0.575753
Cl       1.967527   -1.508177   -0.217314
Cl       1.676895    1.724075    0.131586
Ni       0.212032   -0.142142    0.227968
C       -1.948069   -0.217284    0.594572
C       -1.165878   -1.445382    0.363839
H       -2.295702   -0.117369    1.629649
H       -1.181930    0.709001    0.570669
H       -1.294934   -1.959241   -0.590697
H       -0.972795   -2.107199    1.209189
C       -3.019446    0.186478   -0.441920
H       -2.583603    0.036766   -1.439707
C       -3.417697    1.660424   -0.293909
H       -2.562725    2.331943   -0.444382
H       -4.178194    1.926206   -1.034106
H       -3.838197    1.860658    0.699061
C       -4.233381   -0.745195   -0.290968
H       -4.692060   -0.638105    0.699411
H       -4.993066   -0.493572   -1.037559
H       -3.961066   -1.797349   -0.428101

29
Ni-L-s_004, G=-1517.459483 a.u.
C       -3.480718    1.538104    0.041241
C       -2.324886    0.763817   -0.021922
C       -2.397004   -0.620850    0.113775
C       -3.618766   -1.256393    0.314178
C       -4.777551   -0.481275    0.377631
C       -4.708593    0.906279    0.242088
H       -3.417170    2.615712   -0.065462
H       -3.660981   -2.335441    0.418025
H       -5.733686   -0.969838    0.533501
H       -5.611142    1.506416    0.291692
Cl      -0.935415   -1.636569    0.036930
Cl      -0.775877    1.589641   -0.278555
Ni       0.760987   -0.190653   -0.299363
C        2.938258   -0.159620   -0.539977
C        2.203683   -1.426044   -0.360869
H        3.343652   -0.037231   -1.551343
H        2.130099    0.729069   -0.559789
H        2.304448   -1.940833    0.596441
H        2.094958   -2.090402   -1.219034
C        3.926114    0.286509    0.559733
H        3.439313    0.110040    1.529199
C        4.262361    1.778600    0.442225
H        3.368831    2.407715    0.543456
H        4.963927    2.075144    1.227687
H        4.731243    2.005140   -0.523114
C        5.190081   -0.585165    0.479207
H        5.701524   -0.449874   -0.481513
H        5.891151   -0.303406    1.271091
H        4.960263   -1.649928    0.595105

23
Ni-L-s_005, G=-643.097878 a.u.
C        3.256265    0.919593   -0.164321
H        4.036928    1.666358   -0.194196
C        3.354635   -0.375897   -0.402496
H        4.221742   -0.959501   -0.674057
F        2.196206   -1.135153   -0.298815
F        2.018330    1.418331    0.167703
Ni       0.544625   -0.125765    0.207029
C       -1.604208   -0.244202    0.584737
C       -0.802482   -1.438549    0.258063
H       -1.944631   -0.220832    1.626725
H       -0.838786    0.688593    0.627113
H       -0.923442   -1.883031   -0.732353
H       -0.582785   -2.156956    1.049892
C       -2.680973    0.229814   -0.413540
H       -2.249819    0.154705   -1.421683
C       -3.085537    1.687162   -0.156754
H       -2.234603    2.372323   -0.262035
H       -3.851065    2.001657   -0.872199
H       -3.502007    1.812617    0.850033
C       -3.888539   -0.718487   -0.323188
H       -4.342773   -0.685221    0.674388
H       -4.653174   -0.418196   -1.046334
H       -3.610885   -1.756307   -0.537092

29
Ni-L-s_006, G=-796.724405 a.u.
C       -3.353141    1.536036   -0.042815
C       -2.218232    0.750797   -0.080136
C       -2.279263   -0.617090    0.114103
C       -3.466465   -1.276101    0.354894
C       -4.627646   -0.493779    0.396232
C       -4.571309    0.889286    0.200571
H       -3.284938    2.607376   -0.197952
H       -3.482823   -2.350414    0.503091
H       -5.581138   -0.975938    0.583172
H       -5.482002    1.477520    0.236185
F       -0.964382    1.293390   -0.314697
F       -1.067444   -1.313557    0.053989
Ni       0.534527   -0.194362   -0.308269
C        2.705299   -0.187887   -0.551839
C        1.949328   -1.433793   -0.319188
H        3.111515   -0.108894   -1.567181
H        1.896993    0.705311   -0.613467
H        2.035266   -1.909846    0.660040
H        1.821582   -2.132218   -1.148039
C        3.690238    0.301274    0.530158
H        3.199718    0.168219    1.504647
C        4.034388    1.785427    0.349982
H        3.143775    2.422833    0.421128
H        4.734840    2.111426    1.124616
H        4.507681    1.968295   -0.622383
C        4.949053   -0.581187    0.489350
H        5.464245   -0.489093   -0.474403
H        5.649042   -0.270191    1.271132
H        4.712408   -1.638662    0.649443

31
Ni-L-s_007, G=-632.761946 a.u.
N        1.603590    1.480757    0.017594
C        2.802528    1.094314   -0.225476
H        3.635686    1.786691   -0.359233
C        3.016342   -0.359384   -0.318243
H        4.007526   -0.766059   -0.522827
N        1.987612   -1.111328   -0.146962
C        1.293150    2.900597    0.130574
H        0.529031    3.153016   -0.612023
H        0.869131    3.088999    1.122483
H        2.174799    3.532656   -0.018970
C        2.113491   -2.563842   -0.221449
H        1.785194   -2.994310    0.728926
H        1.448640   -2.934642   -1.006771
H        3.142816   -2.871084   -0.431546
Ni       0.389062   -0.106228    0.197918
C       -1.768250   -0.241573    0.597994
C       -0.928846   -1.449070    0.409080
H       -2.111531   -0.113737    1.631249
H       -1.056111    0.714729    0.509641
H       -1.087088   -2.019642   -0.508510
H       -0.744277   -2.076753    1.282033
C       -2.886753    0.048824   -0.426081
H       -2.466219   -0.119831   -1.427871
C       -3.370868    1.501964   -0.337222
H       -2.559068    2.214583   -0.533197
H       -4.159105    1.691644   -1.072302
H       -3.783664    1.722506    0.654922
C       -4.042407   -0.940908   -0.209888
H       -4.487114   -0.814259    0.784832
H       -4.830708   -0.771174   -0.950268
H       -3.710413   -1.980484   -0.302422

37
Ni-L-s_008, G=-861.418329 a.u.
C       -0.369238    2.634980   -0.193965
C       -1.336378    3.630220   -0.075629
C       -2.663018    3.248251    0.112403
C       -2.977898    1.891231    0.175424
C       -1.957615    0.947145    0.049056
N       -0.667203    1.327153   -0.133476
H       -3.445999    3.993746    0.208926
H        0.675972    2.884444   -0.341712
H       -1.048537    4.674218   -0.130872
H       -4.005740    1.580976    0.320725
C       -2.167059   -0.517460    0.097215
C       -3.409974   -1.125622    0.277017
N       -1.038664   -1.264372   -0.050007
C       -3.496216   -2.516745    0.305486
H       -4.304100   -0.525207    0.393859
C       -1.124964   -2.605178   -0.022529
C       -2.335064   -3.270829    0.153088
H       -4.457902   -3.000326    0.444663
H       -0.196647   -3.148053   -0.145235
H       -2.355204   -4.354856    0.168404
Ni       0.548474   -0.224987   -0.282588
C        2.724928   -0.301885   -0.567309
C        1.906739   -1.534028   -0.455119
H        3.122881   -0.137365   -1.575526
H        1.983185    0.632281   -0.494433
H        2.041223   -2.125101    0.453759
H        1.796525   -2.142104   -1.354607
C        3.777595   -0.011052    0.522937
H        3.310109   -0.223871    1.494944
C        4.219596    1.458194    0.506010
H        3.376106    2.137996    0.685146
H        4.964306    1.647890    1.285384
H        4.672820    1.725041   -0.456851
C        4.975000   -0.956914    0.341273
H        5.469709   -0.783350   -0.622419
H        5.715735   -0.789812    1.129999
H        4.670752   -2.008221    0.380538

39
Ni-L-s_009, G=-937.638115 a.u.
C       -1.278629    3.509823   -0.128495
C       -2.558785    3.015524    0.035151
C       -2.762301    1.617015    0.093972
C       -1.617512    0.797851   -0.020531
C       -0.198798    2.613326   -0.233407
C       -4.045834    0.993481    0.260294
C       -1.747364   -0.627784    0.028619
C       -3.019143   -1.219559    0.192242
C       -4.168613   -0.365154    0.307406
C       -3.072377   -2.632123    0.231103
H       -4.028347   -3.132803    0.355412
C       -1.903924   -3.360047    0.109675
C       -0.679453   -2.686847   -0.050513
H       -4.923213    1.627234    0.348217
H       -1.090253    4.576651   -0.177827
H       -3.407651    3.688274    0.118390
H        0.814709    2.978841   -0.362563
H       -5.144543   -0.824323    0.433227
H       -1.911437   -4.444117    0.135241
H        0.250398   -3.233876   -0.148427
N       -0.598842   -1.356605   -0.090181
N       -0.357485    1.291434   -0.181123
Ni       0.936440   -0.224118   -0.299543
C        3.118038   -0.202933   -0.543801
C        2.354196   -1.470365   -0.439840
H        3.527911   -0.026658   -1.545238
H        2.334786    0.698103   -0.490915
H        2.495508   -2.050417    0.474967
H        2.285110   -2.086754   -1.337648
C        4.135827    0.139100    0.564671
H        3.658934   -0.088497    1.528737
C        4.513775    1.626096    0.547083
H        3.637909    2.269328    0.703985
H        5.233282    1.852453    1.340251
H        4.974867    1.906806   -0.408083
C        5.376417   -0.754755    0.412239
H        5.881926   -0.565127   -0.542792
H        6.093687   -0.551428    1.214060
H        5.117242   -1.818074    0.452131

37
Ni-L-s_010, G=-786.344369 a.u.
C       -3.448841   -1.235008    0.265231
C       -2.128541   -0.664569    0.080822
C       -4.530715   -0.421495    0.343323
C       -2.007266    0.833909   -0.016967
C       -3.216782    1.630409    0.075582
C       -4.415042    1.021673    0.247598
H       -5.518080   -0.851711    0.480350
H       -5.319762    1.617814    0.316075
N       -0.790213    1.265884   -0.180021
N       -1.000538   -1.316358   -0.013633
H       -3.572671   -2.307424    0.338157
H       -3.159875    2.708939    0.004613
C       -0.909288   -2.770361    0.059167
H       -0.481076   -3.139644   -0.877652
H       -0.220372   -3.034913    0.866409
H       -1.866061   -3.263655    0.232501
C       -0.445779    2.675807   -0.299078
H        0.306594    2.913153    0.460938
H        0.014612    2.838975   -1.280359
H       -1.288895    3.359206   -0.185844
Ni       0.519423   -0.202026   -0.267274
C        2.703950   -0.152111   -0.543292
C        1.961209   -1.427745   -0.390084
H        3.094523   -0.000390   -1.556437
H        1.911222    0.738737   -0.502540
H        2.123027   -1.977856    0.539262
H        1.890624   -2.074797   -1.265415
C        3.735864    0.235010    0.538150
H        3.275298    0.036436    1.516618
C        4.102498    1.722992    0.463876
H        3.224853    2.366530    0.608509
H        4.830335    1.981011    1.239478
H        4.549805    1.973148   -0.506110
C        4.980300   -0.655346    0.396629
H        5.469249   -0.495400   -0.572273
H        5.708284   -0.418596    1.179305
H        4.730367   -1.718500    0.477926

35
Ni-L-s_011, G=-860.119141 a.u.
C       -3.037066   -1.336766    0.215624
C       -1.799724   -0.630076    0.040022
C       -4.167577   -0.576033    0.317864
C       -1.741581    0.776925   -0.025086
C       -2.933959    1.579759    0.082001
C       -4.114461    0.914647    0.249650
C       -2.402922    2.948649   -0.040396
H       -2.967124    3.870390   -0.013214
C       -1.056200    2.825808   -0.195970
H       -5.148264   -1.024280    0.451591
H       -5.060798    1.440736    0.339162
H       -0.316001    3.603815   -0.318882
N       -0.636674    1.447729   -0.185897
C       -1.253181   -2.739811    0.057254
H       -0.567483   -3.573159    0.007677
N       -0.748421   -1.397936   -0.056112
C       -2.604526   -2.746267    0.219686
H       -3.232840   -3.619136    0.329519
Ni       0.774996   -0.209232   -0.295710
C        2.958999   -0.135363   -0.560411
C        2.213627   -1.414237   -0.431966
H        3.359782    0.023212   -1.568532
H        2.171549    0.751525   -0.516596
H        2.346822   -1.979035    0.492998
H        2.120666   -2.043637   -1.318051
C        3.983589    0.227695    0.537108
H        3.510810    0.020539    1.507816
C        4.359693    1.714221    0.484440
H        3.484370    2.360408    0.627903
H        5.081565    1.956891    1.270486
H        4.818837    1.972727   -0.477784
C        5.222393   -0.670375    0.396035
H        5.721245   -0.503001   -0.566531
H        5.944979   -0.447730    1.187743
H        4.965021   -1.732974    0.463486

37
Ni-L-s_012, G=-899.098549 a.u.
C       -4.147514   -1.050473    0.321262
C       -2.828306   -1.497222    0.183563
C       -1.684514   -0.645525    0.014469
C       -4.637697    0.264243    0.325813
C       -1.586119    0.743573   -0.053401
C       -3.976352    1.495734    0.197462
C       -2.611018    1.749507    0.025994
H       -4.901901   -1.827229    0.441588
H       -5.715793    0.342706    0.449830
H       -4.620941    2.373188    0.237415
C       -0.561839    2.651206   -0.254254
H        0.278432    3.323411   -0.382646
C       -1.896614    2.984162   -0.109866
H       -2.319062    3.980230   -0.101641
N       -0.359883    1.288557   -0.221111
C       -2.283341   -2.824269    0.171931
H       -2.834652   -3.749551    0.273959
C       -0.917527   -2.692040    0.005008
H       -0.169809   -3.472664   -0.052653
N       -0.546260   -1.369617   -0.091312
Ni       0.954070   -0.220205   -0.314904
C        3.133781   -0.142081   -0.544216
C        2.397988   -1.434838   -0.426098
H        3.571795    0.015329   -1.537931
H        2.349108    0.743248   -0.523857
H        2.560301   -1.999419    0.494780
H        2.371896   -2.070207   -1.312559
C        4.133148    0.227112    0.571221
H        3.642050    0.011480    1.530818
C        4.495565    1.718180    0.540396
H        3.607153    2.349530    0.664461
H        5.197053    1.968403    1.344209
H        4.971570    1.988579   -0.411324
C        5.388014   -0.651557    0.462563
H        5.911041   -0.469662   -0.485499
H        6.088604   -0.432071    1.276365
H        5.136271   -1.716425    0.507878

39
Ni-L-s_013, G=-825.237258 a.u.
C       -4.430931   -0.956867    0.347655
C       -3.116044   -1.396270    0.221449
C       -1.895797   -0.695425    0.038920
C       -4.957077    0.333117    0.332251
C       -1.771372    0.785949   -0.062249
C       -4.223852    1.509683    0.177828
C       -2.857232    1.699658    0.008783
H       -5.157848   -1.757660    0.479140
H       -6.033041    0.431343    0.450881
H       -4.806367    2.430291    0.190708
N       -0.512947    1.191064   -0.231699
N       -0.725818   -1.337582   -0.059861
C       -0.685125   -2.789890    0.016029
H       -1.069907   -3.159691    0.978498
H       -1.279086   -3.257052   -0.783987
H        0.344582   -3.124739   -0.087788
H       -3.011546   -2.473472    0.272923
H       -2.569888    2.740742   -0.085785
C       -0.216404    2.608984   -0.355167
H       -0.722092    3.066882   -1.219149
H       -0.510677    3.176516    0.541105
H        0.858990    2.741117   -0.493280
Ni       0.768640   -0.240387   -0.290623
C        2.963197   -0.123357   -0.523304
C        2.250078   -1.429491   -0.379035
H        3.392067    0.026668   -1.522552
H        2.165131    0.741501   -0.504749
H        2.446371   -1.972347    0.549561
H        2.263597   -2.084743   -1.252437
C        3.969194    0.277977    0.574871
H        3.491707    0.069649    1.543042
C        4.310931    1.773340    0.518690
H        3.415800    2.394904    0.645821
H        5.019292    2.045691    1.309418
H        4.770456    2.036828   -0.443085
C        5.236050   -0.583324    0.466644
H        5.748321   -0.405459   -0.488129
H        5.940571   -0.344243    1.271657
H        4.999309   -1.650777    0.526358

39
Ni-L-s_014, G=-712.497874 a.u.
C       -2.599474    1.098130    0.259559
H       -3.377943    1.848488    0.394821
C       -2.855204   -0.202017    0.339936
H       -3.852543   -0.588238    0.544472
N       -1.257608    1.571540   -0.014018
N       -1.799668   -1.188091    0.155405
C       -1.259309    2.370046   -1.276293
H       -1.930736    3.234815   -1.191235
H       -0.245609    2.726533   -1.473578
H       -1.588810    1.740858   -2.105450
C       -2.160771   -2.073180   -0.996866
H       -1.385578   -2.830272   -1.119092
H       -3.123146   -2.566408   -0.808935
H       -2.233627   -1.474837   -1.906433
C       -0.792900    2.427764    1.117775
H        0.218810    2.780986    0.905066
H       -1.452816    3.295733    1.248497
H       -0.785044    1.841893    2.038989
C       -1.689187   -2.017271    1.397024
H       -2.646500   -2.509975    1.610496
H       -0.918961   -2.775154    1.250180
H       -1.417231   -1.378207    2.238626
Ni      -0.164244   -0.149422   -0.192239
C        1.990549   -0.302889   -0.623566
C        1.140600   -1.506372   -0.425704
H        2.315087   -0.172858   -1.662845
H        1.296330    0.658337   -0.507120
H        1.330580   -2.084665    0.481467
H        0.966669   -2.135880   -1.299811
C        3.140268   -0.039688    0.372779
H        2.742944   -0.207066    1.384428
C        3.650382    1.404514    0.281109
H        2.858120    2.131957    0.502665
H        4.461307    1.575258    0.996035
H        4.040728    1.624271   -0.720338
C        4.272797   -1.047954    0.123002
H        4.695579   -0.922192   -0.881422
H        5.081992   -0.898445    0.845114
H        3.923650   -2.081753    0.215866

45
Ni-L-s_015, G=-866.105740 a.u.
C        3.396163   -1.123736   -0.286909
C        2.122624   -0.572334   -0.105508
C        1.973582    0.814051   -0.011704
C        3.099199    1.641116   -0.099024
C        4.364918    1.089211   -0.278867
C        4.513083   -0.296201   -0.373233
H        3.524082   -2.198669   -0.361538
H        2.990872    2.718708   -0.026884
H        5.231993    1.738651   -0.345203
H        5.496365   -0.733710   -0.513715
C        0.253419    2.249529   -0.968130
H       -0.772985    2.597284   -0.828558
H        0.914181    3.122094   -1.032556
H        0.319416    1.685130   -1.900522
C        0.755638   -2.222344   -1.270154
H       -0.144684   -2.831111   -1.186928
H        0.658290   -1.540440   -2.116762
H        1.618062   -2.877440   -1.435434
N        0.627525    1.364730    0.175542
N        0.924129   -1.429479   -0.010291
C        1.049886   -2.363956    1.153853
H        0.148416   -2.973209    1.216912
H        1.918794   -3.020108    1.033394
H        1.164140   -1.785015    2.071977
C        0.538090    2.127293    1.457027
H        1.207921    2.995278    1.454795
H       -0.488120    2.477565    1.592138
H        0.808188    1.472890    2.288355
Ni      -0.616260   -0.239279    0.246151
C       -2.804242   -0.164834    0.538931
C       -2.074789   -1.450336    0.368611
H       -3.176120   -0.015114    1.559653
H       -2.008875    0.715564    0.479318
H       -2.273299   -1.991096   -0.559747
H       -2.035177   -2.108546    1.237924
C       -3.860460    0.228912   -0.516451
H       -3.421067    0.040947   -1.506877
C       -4.231662    1.714684   -0.420503
H       -3.360660    2.364732   -0.577733
H       -4.977354    1.977852   -1.177270
H       -4.658472    1.953814    0.561476
C       -5.099977   -0.665486   -0.358011
H       -5.568843   -0.515914    0.622445
H       -5.844999   -0.423422   -1.122899
H       -4.849193   -1.727083   -0.454312

23
Ni-L-s_016, G=-593.899338 a.u.
C        3.252681   -0.473669   -0.398123
H        4.194015   -0.966653   -0.663158
C        3.137442    1.017668   -0.137847
H        3.997825    1.693965   -0.200689
O        2.205426   -1.114047   -0.293189
O        2.013567    1.416903    0.147947
Ni       0.636624   -0.108351    0.186463
C       -1.516689   -0.234172    0.583785
C       -0.710564   -1.426453    0.252496
H       -1.848813   -0.214858    1.628479
H       -0.769281    0.706228    0.611880
H       -0.836952   -1.875136   -0.734952
H       -0.483291   -2.144829    1.041570
C       -2.615608    0.219153   -0.402480
H       -2.193789    0.155178   -1.415546
C       -3.045386    1.667876   -0.137971
H       -2.208403    2.369301   -0.246710
H       -3.822697    1.970406   -0.845997
H       -3.456001    1.781692    0.872643
C       -3.803806   -0.751507   -0.303855
H       -4.247631   -0.730383    0.698811
H       -4.582200   -0.464110   -1.017570
H       -3.508615   -1.783189   -0.523813

29
Ni-L-s_017, G=-747.506260 a.u.
C       -3.308965    1.593146   -0.041530
C       -2.093028    0.818563   -0.093931
C       -2.165075   -0.697649    0.109004
C       -3.437113   -1.324415    0.347490
C       -4.535119   -0.523084    0.381637
C       -4.471514    0.929213    0.188027
H       -3.256435    2.666962   -0.185655
H       -3.481426   -2.398774    0.490186
H       -5.513643   -0.959618    0.559045
H       -5.406847    1.479182    0.233918
O       -0.951839    1.269812   -0.293578
O       -1.068906   -1.294851    0.049520
Ni       0.443044   -0.184290   -0.291465
C        2.620687   -0.176721   -0.555255
C        1.862636   -1.424419   -0.319141
H        3.021006   -0.101170   -1.573159
H        1.829020    0.722814   -0.600154
H        1.960533   -1.906179    0.655668
H        1.733655   -2.123586   -1.146427
C        3.629926    0.291984    0.515334
H        3.148479    0.168426    1.495839
C        3.999045    1.769810    0.332149
H        3.120330    2.422627    0.409035
H        4.712122    2.084346    1.100286
H        4.467027    1.943250   -0.644635
C        4.872393   -0.611483    0.463399
H        5.378412   -0.529119   -0.506251
H        5.587041   -0.313863    1.237277
H        4.618221   -1.664547    0.625422

31
Ni-L-s_018, G=-786.451377 a.u.
C       -4.386330   -1.021917    0.401977
C       -3.064620   -1.447306    0.293836
C       -1.885288   -0.713198    0.059663
C       -4.922797    0.262428    0.308779
C       -1.784552    0.750137   -0.133336
C       -4.224083    1.450596    0.077245
C       -2.863726    1.662706   -0.114537
H       -5.105648   -1.817796    0.587574
H       -5.999670    0.348801    0.429073
H       -4.834450    2.351458    0.040333
H       -2.881919   -2.513762    0.403282
H       -2.545684    2.689433   -0.280149
O       -0.761387   -1.352213    0.001725
O       -0.592452    1.188378   -0.332897
Ni       0.694288   -0.242874   -0.312147
C        2.873543   -0.150020   -0.547778
C        2.157087   -1.439655   -0.325999
H        3.316281   -0.066274   -1.548500
H        2.073892    0.719308   -0.609707
H        2.313931   -1.926004    0.639014
H        2.129458   -2.145101   -1.157381
C        3.853190    0.332445    0.541055
H        3.355846    0.187402    1.510664
C        4.185634    1.823018    0.388220
H        3.283366    2.443831    0.448301
H        4.872299    2.154291    1.175405
H        4.667958    2.022029   -0.577795
C        5.125707   -0.527062    0.517623
H        5.655939   -0.413603   -0.437070
H        5.812505   -0.226572    1.317181
H        4.893948   -1.589311    0.648781

31
Ni-L-s_019, G=-673.651306 a.u.
C        2.984125   -0.282913   -0.540037
H        3.903590   -0.751343   -0.867371
C        2.787464    1.028348   -0.440573
H        3.531561    1.781023   -0.671174
O        1.907275   -1.129520   -0.289329
C        1.453521    2.795413    0.498475
H        1.952032    3.508271   -0.163516
H        0.395731    3.041635    0.578024
H        1.924129    2.788021    1.485178
C        2.250381   -2.484605    0.111646
H        2.953655   -2.895113   -0.617059
H        2.688103   -2.473831    1.112981
H        1.323858   -3.053684    0.097388
O        1.521729    1.472109   -0.093687
Ni       0.303094   -0.130990    0.166206
C       -1.840989   -0.250390    0.591745
C       -1.014346   -1.462760    0.402916
H       -2.184571   -0.116689    1.624307
H       -1.105123    0.695951    0.518979
H       -1.170441   -2.033721   -0.514899
H       -0.814068   -2.081281    1.279498
C       -2.941332    0.066828   -0.441974
H       -2.517249   -0.117274   -1.439132
C       -3.386826    1.532775   -0.362226
H       -2.555865    2.221954   -0.561825
H       -4.167092    1.738227   -1.101336
H       -3.797463    1.770218    0.626922
C       -4.123364   -0.892580   -0.228150
H       -4.573009   -0.748954    0.761960
H       -4.900480   -0.706207   -0.976139
H       -3.817756   -1.940902   -0.313348

33
Ni-L-s_020, G=-824.860700 a.u.
C        2.453783   -0.529281   -0.154983
C        3.465300   -1.422857   -0.335772
C        2.886603   -2.735555   -0.286844
C        1.557326   -2.591992   -0.080115
O        1.256523   -1.235310    0.005962
H        4.507780   -1.181793   -0.487067
H        3.412698   -3.673472   -0.394929
H        0.720944   -3.262210    0.027478
C        2.310142    0.897109   -0.088458
C        3.128349    1.983448   -0.175955
O        1.001868    1.330350    0.123187
C        2.302587    3.145198   -0.012493
H        4.196754    1.966989   -0.337309
C        1.029942    2.718267    0.165678
H        2.631089    4.174728   -0.027380
H        0.079137    3.200077    0.326746
Ni      -0.360734   -0.183263    0.283029
C       -2.526174   -0.226481    0.582385
C       -1.733762   -1.466865    0.452916
H       -2.905114   -0.058235    1.597186
H       -1.755105    0.695551    0.516828
H       -1.852591   -2.042324   -0.467720
H       -1.588863   -2.078126    1.345187
C       -3.570723    0.107323   -0.503546
H       -3.111906   -0.110294   -1.478272
C       -3.969423    1.588328   -0.468135
H       -3.108560    2.246221   -0.644923
H       -4.711204    1.804527   -1.242852
H       -4.412167    1.857904    0.498566
C       -4.791469   -0.809324   -0.320954
H       -5.275649   -0.632732    0.647208
H       -5.530937   -0.611217   -1.103248
H       -4.517768   -1.868455   -0.375855

35
Ni-L-s_021, G=-901.065459 a.u.
C       -1.289639   -2.742300    0.071724
C       -2.630927   -2.681424    0.231397
C       -3.030133   -1.281658    0.218990
C       -1.834821   -0.601190    0.045475
C       -4.217283   -0.512789    0.326707
C       -1.773440    0.760502   -0.024265
C       -2.918586    1.540357    0.076488
C       -4.161160    0.879789    0.256264
C       -2.413525    2.897873   -0.049963
H       -2.986604    3.814665   -0.025147
C       -1.071007    2.827367   -0.209391
H       -5.174979   -1.003649    0.463522
H       -0.567822   -3.540735    0.018942
H       -3.274867   -3.542830    0.346451
H       -5.077047    1.455331    0.339253
H       -0.292741    3.562065   -0.340185
O       -0.748741   -1.437796   -0.049342
O       -0.629002    1.488163   -0.197888
Ni       0.829592   -0.249175   -0.302601
C        3.003885   -0.148353   -0.557096
C        2.282065   -1.435811   -0.436359
H        3.396682    0.029812   -1.565096
H        2.185938    0.722185   -0.513799
H        2.405886   -1.998697    0.491276
H        2.182962   -2.058941   -1.326637
C        4.007968    0.242588    0.548712
H        3.538390    0.010700    1.515017
C        4.333964    1.741152    0.508139
H        3.438042    2.357058    0.658493
H        5.046528    1.999349    1.297304
H        4.785333    2.023741   -0.450800
C        5.275332   -0.614928    0.400575
H        5.771267   -0.422881   -0.558641
H        5.987127   -0.374308    1.196479
H        5.053128   -1.685952    0.459843

37
Ni-L-s_022, G=-827.266326 a.u.
C       -3.185607    1.592876    0.085307
C       -2.058942    0.785956   -0.011571
C       -2.175352   -0.607889    0.086710
C       -3.416638   -1.199324    0.282602
C       -4.551174   -0.385049    0.380262
C       -4.436850    0.997465    0.282454
H       -3.107060    2.670648    0.010407
H       -3.518671   -2.274611    0.360131
H       -5.521129   -0.846163    0.533063
H       -5.316910    1.627243    0.358084
O       -0.762144    1.258622   -0.206454
O       -0.974350   -1.320741   -0.026048
C       -1.034760   -2.766418    0.049598
H       -0.014109   -3.119221   -0.066726
H       -1.430203   -3.063257    1.023963
H       -1.662554   -3.146644   -0.759851
C       -0.566482    2.684204   -0.342257
H        0.501893    2.828626   -0.492945
H       -1.121211    3.053741   -1.208556
H       -0.888684    3.191477    0.570729
Ni       0.597172   -0.218845   -0.287306
C        2.774066   -0.163389   -0.537254
C        2.036138   -1.437558   -0.392356
H        3.170078   -0.004136   -1.547014
H        1.961839    0.718997   -0.510012
H        2.173763   -1.984123    0.543423
H        1.957300   -2.079507   -1.271511
C        3.780167    0.242692    0.559888
H        3.310659    0.029516    1.530563
C        4.115046    1.738523    0.495216
H        3.222700    2.362095    0.638261
H        4.830328    2.007100    1.278570
H        4.565444    2.003780   -0.469210
C        5.044240   -0.622068    0.427313
H        5.541829   -0.447298   -0.534433
H        5.756757   -0.373119    1.220126
H        4.815975   -1.690644    0.502046

33
Ni-L-s_023, G=-1282.092677 a.u.
C        4.042935    0.885982   -0.322837
C        2.597918    0.879111   -0.120780
C        2.670301   -0.634471   -0.184244
C        4.107662   -0.493291   -0.380840
H        4.913746   -1.204092   -0.518386
H        4.780575    1.676280   -0.397307
P        1.272604   -1.539488   -0.018518
P        1.124589    1.640858    0.114618
C        1.520219   -3.359141   -0.110757
H        1.189223   -3.826021    0.821940
H        0.932273   -3.772231   -0.936015
H        2.576977   -3.586886   -0.272277
C        1.270503    3.478590    0.163348
H        0.660421    3.917475   -0.632336
H        0.903819    3.850732    1.125132
H        2.310161    3.788279    0.031007
Ni      -0.385549   -0.129209    0.277019
C       -2.575396   -0.147747    0.582617
C       -1.797986   -1.406612    0.449252
H       -2.978148   -0.011852    1.593391
H       -1.832914    0.774212    0.542301
H       -1.942925   -1.981267   -0.466772
H       -1.682908   -2.026415    1.338537
C       -3.618107    0.172466   -0.512262
H       -3.139075   -0.014797   -1.484089
C       -4.052713    1.642757   -0.458169
H       -3.204114    2.323213   -0.603970
H       -4.786051    1.857092   -1.241849
H       -4.518892    1.882648    0.505504
C       -4.822007   -0.771756   -0.371055
H       -5.325194   -0.624354    0.592529
H       -5.553967   -0.575939   -1.161271
H       -4.525487   -1.824094   -0.439759

39
Ni-L-s_024, G=-1285.775119 a.u.
C       -2.848957    0.926238    0.327380
H       -3.714387    1.571405    0.483928
C       -2.968930   -0.407952    0.381013
H       -3.931460   -0.880326    0.581728
P       -1.213712    1.685367   -0.013488
P       -1.497068   -1.468291    0.113278
C       -1.979752   -2.608972   -1.248919
H       -1.184738   -3.344623   -1.404000
H       -2.908118   -3.136308   -1.005562
H       -2.119045   -2.046130   -2.175967
C       -1.414898   -2.545320    1.604322
H       -2.361495   -3.074521    1.756185
H       -0.614841   -3.280704    1.476111
H       -1.194961   -1.942105    2.489382
C       -1.521808    2.792159   -1.458272
H       -2.341608    3.489211   -1.256005
H       -0.614728    3.367132   -1.670648
H       -1.767226    2.195986   -2.341668
C       -0.964176    2.865145    1.384260
H       -0.049693    3.441113    1.209928
H       -1.806185    3.559625    1.471499
H       -0.852986    2.316262    2.323623
Ni       0.158687   -0.109690   -0.246330
C        2.322041   -0.234191   -0.661406
C        1.495649   -1.461700   -0.487582
H        2.681212   -0.113659   -1.690323
H        1.630185    0.728023   -0.580469
H        1.686721   -2.047460    0.413307
H        1.339370   -2.080952   -1.371286
C        3.436317    0.034498    0.374513
H        3.003591   -0.134871    1.371469
C        3.934999    1.483608    0.301145
H        3.126780    2.201562    0.491446
H        4.717509    1.662353    1.045375
H        4.360255    1.706072   -0.685429
C        4.588094   -0.961429    0.169538
H        5.046250   -0.831683   -0.818803
H        5.368710   -0.803259    0.920829
H        4.247866   -1.999473    0.249781

45
Ni-L-s_025, G=-1439.386526 a.u.
C        3.506937   -1.261101   -0.305022
C        2.270284   -0.623277   -0.126406
C        2.212855    0.784991   -0.067942
C        3.396514    1.527519   -0.189616
C        4.620631    0.884110   -0.366878
C        4.676041   -0.511171   -0.424654
H        3.565761   -2.345335   -0.351803
H        3.369686    2.613093   -0.146583
H        5.530657    1.469110   -0.459855
H        5.628815   -1.013315   -0.562626
C        0.410519    2.781449   -1.227896
H       -0.515549    3.352658   -1.107410
H        1.252996    3.479773   -1.256946
H        0.363232    2.241944   -2.178102
C        0.612321   -2.643448   -1.461025
H       -0.259762   -3.299730   -1.384897
H        0.504620   -2.022099   -2.354367
H        1.511790   -3.259127   -1.561990
C        0.976875   -2.752445    1.424930
H        0.106572   -3.408640    1.519709
H        1.866865   -3.366108    1.252799
H        1.101102   -2.200261    2.360575
C        0.769947    2.671403    1.646746
H        1.600506    3.373152    1.520350
H       -0.152008    3.241115    1.801301
H        0.952380    2.061134    2.535851
P        0.570865    1.584276    0.168176
P        0.702666   -1.574625    0.036058
Ni      -0.893802   -0.132804    0.292660
C       -3.084676   -0.137615    0.557063
C       -2.316862   -1.408933    0.432422
H       -3.508566    0.000007    1.558900
H       -2.336826    0.784782    0.530900
H       -2.480724   -1.981119   -0.482498
H       -2.259310   -2.038474    1.320831
C       -4.107405    0.195049   -0.551886
H       -3.616115    0.004108   -1.517329
C       -4.529062    1.669526   -0.504998
H       -3.670847    2.341584   -0.634304
H       -5.246753    1.893462   -1.300642
H       -5.008810    1.913375    0.451106
C       -5.324274   -0.735365   -0.434367
H       -5.843237   -0.581887    0.519973
H       -6.039999   -0.533118   -1.237975
H       -5.036863   -1.790487   -0.495792

23
Ni-L-s_026, G=-1239.848740 a.u.
C       -3.142134    0.934827    0.189074
C       -3.234684   -0.501791    0.327612
S       -1.728518    1.733494   -0.098048
S       -1.933225   -1.514352    0.210152
H       -4.060607    1.513840    0.282142
H       -4.212408   -0.943142    0.520256
Ni      -0.293361   -0.102594   -0.199631
C        1.886372   -0.186321   -0.609124
C        1.087377   -1.410723   -0.369190
H        2.237648   -0.110596   -1.645165
H        1.157165    0.753407   -0.588298
H        1.229556   -1.931971    0.579878
H        0.886957   -2.074909   -1.211198
C        2.977577    0.183228    0.422449
H        2.536492    0.064393    1.422609
C        3.432745    1.638591    0.256017
H        2.604296    2.344884    0.394340
H        4.201952    1.884961    0.994071
H        3.862483    1.808405   -0.738675
C        4.155016   -0.795386    0.286937
H        4.617691   -0.718821   -0.704476
H        4.923606   -0.563740    1.030932
H        3.843559   -1.834895    0.436940

29
Ni-L-s_027, G=-1393.452498 a.u.
C       -2.306358   -0.675999    0.103900
C       -2.254627    0.804400   -0.019196
C       -3.486587    1.535696    0.030311
C       -4.672076    0.877079    0.191232
C       -4.717501   -0.558010    0.312671
C       -3.577001   -1.310473    0.270546
H       -3.449597    2.615827   -0.061649
H       -5.601888    1.436139    0.229348
H       -5.680445   -1.043337    0.438866
H       -3.612512   -2.391028    0.360542
S       -0.905893   -1.612613    0.054253
S       -0.798262    1.618507   -0.204709
Ni       0.679731   -0.136784   -0.256061
C        2.876766   -0.135156   -0.568044
C        2.112139   -1.392342   -0.382176
H        3.274947   -0.031938   -1.584526
H        2.116505    0.778412   -0.568089
H        2.234319   -1.923862    0.563808
H        1.979001   -2.050716   -1.241579
C        3.906747    0.254048    0.517089
H        3.424918    0.105074    1.494160
C        4.319025    1.726445    0.393572
H        3.460778    2.401463    0.502729
H        5.044674    1.987460    1.169936
H        4.787601    1.926432   -0.577822
C        5.122744   -0.681074    0.424147
H        5.628227   -0.572865   -0.543249
H        5.847625   -0.436348    1.206998
H        4.840227   -1.732742    0.543220

31
Ni-L-s_028, G=-1432.394368 a.u.
C       -4.597844   -1.061049    0.385102
C       -3.259047   -1.432621    0.264572
C       -2.081649   -0.683713    0.065004
C       -5.164398    0.210490    0.339675
C       -2.010347    0.769033   -0.069123
C       -4.484357    1.414798    0.157672
C       -3.121318    1.641192   -0.017794
H       -5.289807   -1.887117    0.535647
H       -6.243629    0.270718    0.457727
H       -5.100144    2.311875    0.150281
H       -3.081598   -2.503545    0.337236
H       -2.850639    2.687158   -0.139675
S       -0.628950   -1.632423   -0.019460
S       -0.481442    1.537832   -0.311381
Ni       0.942961   -0.189349   -0.322114
C        3.139322   -0.123534   -0.535888
C        2.408671   -1.413609   -0.368231
H        3.602895   -0.020734   -1.525322
H        2.360815    0.762413   -0.585504
H        2.556877   -1.935301    0.578853
H        2.385884   -2.085832   -1.226212
C        4.108636    0.300226    0.586603
H        3.590352    0.132538    1.541468
C        4.471303    1.788379    0.491046
H        3.579780    2.423462    0.559553
H        5.151724    2.079002    1.299481
H        4.972299    2.011423   -0.460169
C        5.366615   -0.580383    0.558346
H        5.916811   -0.444640   -0.382088
H        6.043249   -0.319048    1.380127
H        5.114963   -1.642403    0.649341

31
Ni-L-s_029, G=-1319.637143 a.u.
C        2.897852    0.976217   -0.479097
C        3.051734   -0.348304   -0.553693
S        1.297058    1.752061   -0.373885
S        1.664728   -1.476023   -0.544412
C        1.487232    2.786161    1.135395
H        2.294516    3.503363    0.971935
H        0.546941    3.328215    1.258678
H        1.687930    2.168814    2.011723
C        2.116669   -2.579693    0.855165
H        2.201233   -2.018087    1.785882
H        1.325214   -3.328113    0.929213
H        3.059159   -3.075834    0.612584
H        3.748397    1.648338   -0.565203
H        4.026972   -0.802185   -0.713594
Ni       0.015279   -0.125065    0.054406
C       -2.116142   -0.229744    0.590670
C       -1.310577   -1.456634    0.389895
H       -2.419430   -0.086957    1.634805
H       -1.397940    0.716848    0.473110
H       -1.522414   -2.050920   -0.500322
H       -1.074640   -2.055234    1.270654
C       -3.263733    0.061227   -0.401079
H       -2.879586   -0.133498   -1.412494
C       -3.716239    1.525050   -0.324165
H       -2.899200    2.216719   -0.566480
H       -4.527837    1.714385   -1.033326
H       -4.088228    1.773176    0.677687
C       -4.429804   -0.901916   -0.127642
H       -4.839534   -0.747469    0.878143
H       -5.238312   -0.730808   -0.845468
H       -4.121573   -1.949737   -0.210813

37
Ni-L-s_030, G=-1473.249863 a.u.
C       -2.240977    0.771862   -0.193685
C       -2.321368   -0.627668   -0.110779
C       -3.570703   -1.255023   -0.048268
C       -4.735010   -0.487570   -0.031347
C       -4.657468    0.904581   -0.109933
C       -3.416158    1.532607   -0.207880
H       -3.632591   -2.339023   -0.020657
H       -5.701152   -0.979263    0.022893
H       -5.563376    1.502456   -0.117649
H       -3.358928    2.612526   -0.306167
S       -0.659076    1.614027   -0.370014
S       -0.842627   -1.662224   -0.167795
C       -0.459842    2.405489    1.280619
H       -0.455118    1.660262    2.077389
H        0.493027    2.939775    1.257345
H       -1.269700    3.121555    1.431756
C       -0.735703   -2.249966    1.574429
H       -1.623188   -2.846679    1.793853
H        0.152150   -2.882523    1.638893
H       -0.657070   -1.412317    2.268356
Ni       0.777692   -0.181627   -0.395062
C        2.957649   -0.148719   -0.705704
C        2.218678   -1.423292   -0.540245
H        3.328618   -0.002250   -1.726895
H        2.177934    0.751520   -0.652495
H        2.391618   -1.974914    0.386086
H        2.108881   -2.065708   -1.413943
C        4.012211    0.226786    0.358715
H        3.567358    0.029152    1.345009
C        4.387261    1.712386    0.280307
H        3.516448    2.361917    0.438342
H        5.129866    1.964098    1.043842
H        4.819811    1.960567   -0.696629
C        5.248281   -0.671232    0.193756
H        5.719956   -0.513216   -0.783830
H        5.992195   -0.439403    0.962772
H        4.994043   -1.733247    0.278498

23
Ni-L-t_031, G=-1003.471727 a.u.
C        3.385139    0.121642   -0.322941
H        4.403770   -0.166463   -0.546938
C        2.983676    1.363261   -0.107440
H        3.587701    2.260866   -0.119459
F        1.662559    1.621360    0.170267
Cl       2.243504   -1.217413   -0.258967
Ni       0.356371   -0.046827    0.232152
C       -1.797950   -0.196800    0.597798
C       -0.966623   -1.390525    0.330070
H       -2.154049   -0.146641    1.633621
H       -1.070468    0.751819    0.606133
H       -1.080658   -1.882355   -0.638229
H       -0.752320   -2.071586    1.155207
C       -2.883655    0.193072   -0.428714
H       -2.439522    0.094696   -1.429328
C       -3.343877    1.643467   -0.234375
H       -2.516929    2.354487   -0.357467
H       -4.112008    1.901686   -0.969370
H       -3.776216    1.792785    0.762454
C       -4.057098   -0.793649   -0.312633
H       -4.522676   -0.737700    0.678737
H       -4.824741   -0.550845   -1.053968
H       -3.740547   -1.828605   -0.482196

23
Ni-L-t_032, G=-941.735137 a.u.
C        3.303890    0.056496   -0.349980
H        4.336861   -0.183953   -0.590282
C        2.993023    1.333156   -0.152469
H        3.592746    2.230062   -0.183382
F        1.654346    1.647176    0.159538
S        2.165847   -1.284371   -0.251908
Ni       0.451386   -0.039304    0.230137
C       -1.750219   -0.132964    0.622499
C       -0.886524   -1.337623    0.352157
H       -2.153938   -0.128550    1.643138
H       -1.077240    0.810625    0.649059
H       -1.063194   -1.851730   -0.594593
H       -0.735510   -2.029527    1.181614
C       -2.845830    0.190798   -0.413446
H       -2.381557    0.123546   -1.407832
C       -3.390673    1.613982   -0.231507
H       -2.596938    2.364559   -0.333215
H       -4.159381    1.838660   -0.979374
H       -3.846166    1.738041    0.759649
C       -3.973517   -0.848896   -0.335823
H       -4.468576   -0.815160    0.643514
H       -4.734447   -0.654762   -1.100214
H       -3.595043   -1.865651   -0.485831

27
Ni-L-t_033, G=-981.375405 a.u.
C       -3.192599    0.463987    0.109157
H       -4.257005    0.275896    0.208900
C       -2.712308    1.693716    0.225317
H       -3.245197    2.614080    0.426324
F       -1.359078    1.921113    0.082728
S       -2.140443   -0.910726   -0.335769
C       -2.219114   -1.943292    1.188709
H       -1.568300   -2.802147    1.010382
H       -1.883923   -1.381740    2.060807
H       -3.246916   -2.289418    1.316884
Ni      -0.214354    0.190080   -0.324478
C        1.959841    0.004086   -0.640918
C        1.032838   -1.161172   -0.712200
H        2.373738    0.270123   -1.620682
H        1.323035    0.970158   -0.421696
H        1.099460   -1.895281    0.094013
H        0.846614   -1.606878   -1.690209
C        3.033633    0.007808    0.470252
H        2.538836   -0.293162    1.405099
C        3.632587    1.407072    0.662343
H        2.868509    2.142748    0.944048
H        4.387664    1.395735    1.454270
H        4.120593    1.758415   -0.254953
C        4.118180   -1.027975    0.134712
H        4.632495   -0.769481   -0.798893
H        4.869782   -1.059189    0.929813
H        3.702968   -2.035886    0.024772

27
Ni-L-t_034, G=-613.336519 a.u.
C       -3.120210   -0.179186   -0.292771
H       -4.150131    0.110547   -0.502522
C       -2.718619   -1.601680   -0.144776
H       -3.454702   -2.408203   -0.244309
N       -2.163823    0.672222   -0.154566
O       -1.536582   -1.850928    0.092762
C       -2.429977    2.102832   -0.276094
H       -2.133630    2.589691    0.657855
H       -1.801891    2.504404   -1.076911
H       -3.483738    2.305846   -0.487448
Ni      -0.466676   -0.131061    0.214450
C        1.675961    0.161096    0.601232
C        0.749064    1.300177    0.374253
H        2.029881    0.101100    1.637085
H        1.042818   -0.841330    0.553507
H        0.857783    1.846945   -0.565069
H        0.514851    1.941581    1.225428
C        2.810401   -0.080076   -0.419934
H        2.373297    0.015987   -1.424266
C        3.403173   -1.487887   -0.276201
H        2.647821   -2.267291   -0.437668
H        4.200796   -1.644298   -1.008848
H        3.836019   -1.635452    0.720786
C        3.885081    1.004923   -0.248124
H        4.341095    0.952004    0.748026
H        4.682046    0.866778   -0.985603
H        3.474793    2.012070   -0.380284

31
Ni-L-t_035, G=-919.354759 a.u.
C        3.132261    0.332468   -0.309032
H        4.199379    0.272376   -0.501406
C        2.488473    1.638510   -0.205812
H        3.096605    2.538936   -0.323544
N        1.219719    1.732238    0.022387
C        2.880857   -2.597843   -0.228821
H        2.734040   -3.147847    0.706714
H        2.416180   -3.170354   -1.038465
H        3.950549   -2.487699   -0.425029
C        0.605130    3.053242    0.124435
H       -0.183544    3.142823   -0.630522
H        0.140177    3.158556    1.110769
H        1.333364    3.859152   -0.018289
P        2.081902   -0.956501   -0.104039
Ni       0.183517    0.018166    0.230896
C       -1.980803   -0.322944    0.608638
C       -1.006693   -1.442324    0.466815
H       -2.366722   -0.231970    1.630896
H       -1.399317    0.699766    0.520447
H       -1.094176   -2.055804   -0.432121
H       -0.779430   -2.026018    1.359847
C       -3.101926   -0.205448   -0.449080
H       -2.635021   -0.333466   -1.436512
C       -3.774027    1.172812   -0.402246
H       -3.057652    1.982151   -0.593658
H       -4.561067    1.244133   -1.159360
H       -4.237903    1.354548    0.575092
C       -4.124223   -1.333824   -0.243281
H       -4.610115   -1.248818    0.736514
H       -4.906362   -1.281935   -1.007468
H       -3.658308   -2.323236   -0.304798

27
Ni-L-t_036, G=-936.304513 a.u.
C       -3.010474   -1.110115   -0.221906
H       -3.948340   -1.646127   -0.361366
C       -3.031277    0.346087   -0.309858
H       -3.975312    0.854038   -0.513215
N       -1.937988    1.015951   -0.147436
C       -1.986589    2.474438   -0.241541
H       -1.630191    2.898930    0.701708
H       -1.305044    2.797584   -1.034010
H       -2.997405    2.835907   -0.451905
S       -1.624166   -1.933192    0.077416
Ni      -0.334939    0.026976    0.212105
C        1.823223    0.186770    0.601145
C        0.985974    1.387192    0.391427
H        2.168453    0.080861    1.636299
H        1.111903   -0.774851    0.541647
H        1.121535    1.933073   -0.544110
H        0.783162    2.026224    1.251539
C        2.932223   -0.131919   -0.426526
H        2.502305    0.012207   -1.428110
C        3.412927   -1.583635   -0.303177
H        2.599200   -2.299651   -0.474870
H        4.195161   -1.791881   -1.039418
H        3.833699   -1.778851    0.690778
C        4.090175    0.862138   -0.243593
H        4.541819    0.761008    0.750788
H        4.872503    0.669966   -0.984631
H        3.760327    1.899919   -0.362484

27
Ni-L-t_037, G=-998.512521 a.u.
C       -3.131756   -0.982770   -0.268300
H       -4.010596   -1.588926   -0.406454
C       -2.994440    0.363200   -0.321525
H       -3.904475    0.931222   -0.534153
N       -1.850933    1.059362   -0.139578
C       -1.891329    2.506505   -0.225380
H       -1.579639    2.978581    0.716967
H       -1.228985    2.884919   -1.016459
H       -2.908438    2.857266   -0.450163
Cl      -1.645087   -1.913512    0.081013
Ni      -0.332738    0.054146    0.218260
C        1.840775    0.141087    0.607974
C        0.998518    1.361581    0.389557
H        2.220318    0.065823    1.634868
H        1.149541   -0.801517    0.566387
H        1.176750    1.911393   -0.537308
H        0.850160    2.019926    1.246831
C        2.951320   -0.154460   -0.420930
H        2.511362   -0.021904   -1.419634
C        3.460091   -1.597843   -0.306209
H        2.652395   -2.322489   -0.467148
H        4.240413   -1.798701   -1.048777
H        3.889960   -1.786846    0.686146
C        4.098907    0.853504   -0.260261
H        4.568358    0.756752    0.727468
H        4.874665    0.682839   -1.015302
H        3.745362    1.884932   -0.364278

27
Ni-L-t_038, G=-638.138150 a.u.
C        2.854543   -1.500740    0.275112
H        3.504691   -2.354348    0.353275
C        3.061670   -0.171916    0.321439
H        4.059003    0.183670    0.588745
N        2.095428    0.739892    0.027518
C        2.328591    2.133499    0.338252
H        1.820634    2.775137   -0.390106
H        1.970234    2.422754    1.340865
H        3.403229    2.367198    0.292480
F        1.520611   -1.868671   -0.078771
Ni       0.476335   -0.093785   -0.268343
C       -1.702539    0.133915   -0.617182
C       -0.767716    1.290775   -0.383206
H       -2.109199    0.119867   -1.636543
H       -1.082817   -0.849958   -0.616217
H       -0.903148    1.831389    0.556862
H       -0.600566    1.962424   -1.227174
C       -2.813494   -0.104862    0.425519
H       -2.346361   -0.035020    1.418393
C       -3.432962   -1.501752    0.282068
H       -2.679482   -2.289724    0.404290
H       -4.211702   -1.665498    1.035476
H       -3.895192   -1.628335   -0.705680
C       -3.883920    0.990990    0.316944
H       -4.379540    0.956705   -0.662147
H       -4.654893    0.859537    1.084712
H       -3.450794    1.989522    0.439013

35
Ni-L-t_039, G=-672.812153 a.u.
C       -2.475917    1.454035    0.164836
H       -3.152376    2.307793    0.276315
C       -2.960583    0.193456    0.307368
H       -3.999113   -0.083430    0.454836
N       -1.177256    1.679960   -0.131349
N       -1.984144   -0.891839    0.160720
C       -0.674730    3.034323   -0.063959
H        0.103154    3.197899   -0.821696
H       -1.472701    3.770039   -0.254616
H       -0.230745    3.289118    0.915759
C       -2.380347   -1.792376   -0.953108
H       -1.658321   -2.606615   -1.057325
H       -3.376231   -2.216090   -0.756006
H       -2.418121   -1.214027   -1.877621
C       -1.889301   -1.674485    1.421126
H       -2.870332   -2.105174    1.669824
H       -1.159273   -2.481364    1.311173
H       -1.582525   -1.007095    2.227939
Ni      -0.267551   -0.002384   -0.224233
C        1.874380   -0.301604   -0.624522
C        0.953038   -1.462134   -0.434803
H        2.246805   -0.209255   -1.652993
H        1.253085    0.701716   -0.542244
H        1.128183   -2.054895    0.467701
H        0.791658   -2.092838   -1.312087
C        3.014660   -0.104172    0.395841
H        2.581384   -0.243773    1.396805
C        3.608450    1.309356    0.322383
H        2.847026    2.074636    0.515789
H        4.408061    1.439001    1.060679
H        4.038060    1.504539   -0.669059
C        4.098272   -1.172061    0.186410
H        4.560140   -1.069595   -0.804450
H        4.892842   -1.073957    0.935222
H        3.683039   -2.182764    0.259559

31
Ni-L-t_040, G=-653.395941 a.u.
C        2.832666    0.951995   -0.585968
H        3.557512    1.651498   -0.978990
C        2.920299   -0.392322   -0.485870
H        3.836761   -0.891776   -0.807201
N        1.905524   -1.147608    0.021946
C        1.975892   -2.586313   -0.112305
H        1.434836   -3.070274    0.707928
H        1.546929   -2.962245   -1.057667
H        3.021269   -2.929076   -0.066849
O        1.555809    1.493895   -0.261882
C        1.624277    2.638609    0.596360
H        2.202639    3.430045    0.104503
H        0.601292    2.988476    0.756614
H        2.095354    2.382479    1.552329
Ni       0.384252   -0.113303    0.195799
C       -1.809030   -0.108084    0.595461
C       -0.982021   -1.361621    0.492480
H       -2.186489    0.068617    1.611308
H       -1.108340    0.810297    0.454846
H       -1.191550   -1.996216   -0.372775
H       -0.867313   -1.942658    1.409431
C       -2.925571    0.096345   -0.448747
H       -2.495001   -0.138236   -1.432806
C       -3.420317    1.549009   -0.474561
H       -2.606358    2.245441   -0.712113
H       -4.204730    1.685214   -1.227762
H       -3.840253    1.839839    0.497453
C       -4.082303   -0.878219   -0.183354
H       -4.546543   -0.676709    0.791105
H       -4.860132   -0.778936   -0.949251
H       -3.737429   -1.917595   -0.182014

35
Ni-L-t_041, G=-959.455137 a.u.
C       -2.575130    1.359929   -0.377515
H       -3.304996    2.149323   -0.590779
C       -3.010409    0.050480   -0.343224
H       -4.050052   -0.202102   -0.523064
N       -1.311673    1.766862   -0.169657
C       -1.011831    3.183882   -0.236414
H       -0.268068    3.404176   -1.014874
H       -1.916124    3.766374   -0.465635
H       -0.607482    3.557708    0.714637
C       -1.684599   -2.399416   -1.323992
H       -0.932903   -3.164787   -1.099367
H       -2.660489   -2.886775   -1.432096
H       -1.425442   -1.921051   -2.272905
C       -2.221108   -2.135589    1.480569
H       -3.184561   -2.629714    1.309899
H       -1.465022   -2.901155    1.689142
H       -2.311456   -1.484993    2.355200
P       -1.730125   -1.111405    0.012252
Ni      -0.038138    0.431929    0.200655
C        2.091924    0.102865    0.625632
C        1.552696    1.471713    0.411773
H        2.414825   -0.078653    1.658825
H        1.198590   -0.682841    0.552762
H        1.854848    1.976149   -0.508207
H        1.526926    2.137645    1.274813
C        3.125827   -0.436143   -0.384279
H        2.752994   -0.193784   -1.389811
C        3.282687   -1.959580   -0.283390
H        2.331559   -2.473742   -0.468976
H        4.010289   -2.329671   -1.014630
H        3.635814   -2.254020    0.713715
C        4.473562    0.273187   -0.186433
H        4.883607    0.061073    0.809803
H        5.206375   -0.067289   -0.927188
H        4.370499    1.359166   -0.282133

31
Ni-L-t_042, G=-976.398514 a.u.
C       -3.013486   -0.471396   -0.663276
H       -3.941257   -0.871266   -1.050650
C       -2.784666    0.869167   -0.482675
H       -3.612777    1.560097   -0.673466
N       -1.617272    1.411420   -0.098409
C       -1.522318    2.848758    0.062802
H       -1.219613    3.120805    1.083264
H       -0.783916    3.286071   -0.624085
H       -2.490130    3.330611   -0.136770
S       -1.644986   -1.552006   -0.442886
C       -1.928408   -2.323950    1.215446
H       -2.809490   -2.967775    1.160009
H       -1.051782   -2.931714    1.461498
H       -2.077642   -1.550642    1.971391
Ni      -0.208014    0.208034    0.108750
C        1.939551    0.034911    0.590469
C        1.225459    1.347719    0.578092
H        2.255182   -0.271492    1.596190
H        1.167115   -0.818250    0.341615
H        1.498923    2.038609   -0.222617
H        1.094142    1.848101    1.538551
C        3.070255   -0.179287   -0.436867
H        2.698890    0.181737   -1.406566
C        3.432016   -1.663635   -0.582779
H        2.568003   -2.257027   -0.906283
H        4.227899   -1.802968   -1.323061
H        3.789115   -2.077716    0.369423
C        4.298947    0.656283   -0.048723
H        4.704222    0.328935    0.917797
H        5.093926    0.550082   -0.795735
H        4.050164    1.719590    0.034615

31
Ni-L-t_043, G=-1038.172496 a.u.
C       -2.841686    1.353387    0.240606
H       -3.654027    2.056795    0.370798
C       -2.957128    0.034739    0.316213
H       -3.933841   -0.400850    0.524545
N       -1.864863   -0.910576    0.139398
C       -2.220007   -1.810204   -1.010828
H       -1.443997   -2.568082   -1.119851
H       -3.181479   -2.303208   -0.821679
H       -2.288673   -1.218876   -1.925375
C       -1.759724   -1.728774    1.395188
H       -0.990323   -2.488999    1.259106
H       -1.492134   -1.078642    2.229770
H       -2.717475   -2.219628    1.607455
Cl      -1.296159    2.119703   -0.092785
Ni      -0.163279    0.037058   -0.223377
C        1.987302   -0.195056   -0.614424
C        1.093135   -1.362074   -0.401951
H        2.335917   -0.110322   -1.650470
H        1.328024    0.789054   -0.548772
H        1.228342   -1.918750    0.527677
H        0.886734   -1.999868   -1.262557
C        3.118481    0.059162    0.406736
H        2.687958   -0.065411    1.410735
C        3.674429    1.484021    0.285812
H        2.900584    2.240820    0.467259
H        4.472440    1.647962    1.016380
H        4.096780    1.661582   -0.710828
C        4.221500   -0.993538    0.213431
H        4.673001   -0.911414   -0.782813
H        5.016800   -0.847452    0.951197
H        3.838110   -2.013250    0.328830

31
Ni-L-t_044, G=-677.806449 a.u.
C       -2.574692    1.751812    0.152585
H       -3.164353    2.654922    0.227737
C       -2.955181    0.492080    0.286360
H       -3.993090    0.249665    0.503661
N       -2.018402   -0.614686    0.150750
C       -2.480041   -1.499453   -0.970180
H       -1.798175   -2.346560   -1.054251
H       -3.492545   -1.869006   -0.766191
H       -2.480566   -0.933778   -1.903191
C       -2.008951   -1.395375    1.432110
H       -1.331831   -2.243401    1.323075
H       -1.667368   -0.754092    2.246102
H       -3.017371   -1.764408    1.656297
F       -1.248882    2.016440   -0.123326
Ni      -0.255853    0.170037   -0.232962
C        1.880829   -0.157604   -0.620784
C        0.925277   -1.278734   -0.390306
H        2.238567   -0.113315   -1.656214
H        1.274018    0.853742   -0.575940
H        1.035376   -1.829949    0.546338
H        0.689358   -1.920448   -1.240933
C        3.021755    0.051226    0.399421
H        2.582564   -0.033380    1.403959
C        3.652541    1.442617    0.257083
H        2.918594    2.241880    0.421391
H        4.455400    1.576871    0.988439
H        4.087270    1.580485   -0.740494
C        4.067401   -1.061772    0.227455
H        4.526608   -1.018904   -0.767730
H        4.866457   -0.947375    0.966746
H        3.630092   -2.057937    0.356353

31
Ni-L-t_045, G=-653.424819 a.u.
C       -2.326294    1.817235    0.131456
H       -2.905719    2.743577    0.220506
C       -2.931138    0.620041    0.301711
H       -3.980048    0.453533    0.528935
O       -1.049802    1.941836   -0.142089
N       -2.068257   -0.560819    0.161230
C       -2.539584   -1.421884   -0.954983
H       -2.529523   -0.841289   -1.878650
H       -1.884948   -2.291250   -1.058887
H       -3.566605   -1.762967   -0.758849
C       -2.051583   -1.346764    1.422329
H       -1.683967   -0.712416    2.230337
H       -3.068986   -1.684234    1.668537
H       -1.400450   -2.217863    1.312016
Ni      -0.308808    0.200355   -0.230966
C        1.829385   -0.174432   -0.630608
C        0.859906   -1.294964   -0.396655
H        2.212068   -0.146971   -1.659090
H        1.251138    0.845590   -0.598651
H        1.016147   -1.861233    0.526340
H        0.674476   -1.952121   -1.249804
C        2.970912    0.017462    0.389518
H        2.526320   -0.065299    1.391949
C        3.616620    1.404358    0.264479
H        2.882223    2.203480    0.421459
H        4.416076    1.533234    1.003062
H        4.059002    1.543912   -0.730670
C        4.013818   -1.098368    0.230361
H        4.486672   -1.051295   -0.759468
H        4.805941   -1.001705    0.981840
H        3.560793   -2.089668    0.338600

35
Ni-L-t_046, G=-693.078957 a.u.
C       -2.603364    1.361378    0.140657
H       -3.302877    2.186671    0.220754
C       -2.929338    0.080087    0.278714
H       -3.950320   -0.234585    0.476608
O       -1.299524    1.689274   -0.161483
N       -1.916592   -0.961303    0.149497
C       -2.303333   -1.876822   -0.971644
H       -2.338412   -1.312343   -1.904779
H       -1.564776   -2.675456   -1.052586
H       -3.289719   -2.315455   -0.775257
C       -0.915760    3.075456    0.021432
H       -1.609768    3.716681   -0.528087
H       -0.915537    3.325089    1.085843
H        0.085890    3.172632   -0.394327
C       -1.853519   -1.739367    1.427640
H       -1.119055   -2.539190    1.323692
H       -1.561170   -1.075206    2.242513
H       -2.834912   -2.176569    1.650600
Ni      -0.220697   -0.033173   -0.226288
C        1.933506   -0.280930   -0.615035
C        1.024169   -1.437457   -0.381323
H        2.282849   -0.216737   -1.652306
H        1.283723    0.707528   -0.558691
H        1.167967   -1.984604    0.553119
H        0.825649   -2.092100   -1.231465
C        3.073980   -0.029830    0.395084
H        2.648806   -0.136903    1.403467
C        3.649381    1.385614    0.255440
H        2.885884    2.154654    0.432474
H        4.453524    1.549234    0.979523
H        4.067774    1.546865   -0.745718
C        4.163375   -1.097814    0.209894
H        4.611788   -1.032242   -0.789063
H        4.963612   -0.955403    0.943203
H        3.766329   -2.110674    0.336753

39
Ni-L-t_047, G=-999.138218 a.u.
C       -2.407444    1.564189    0.276015
H       -2.999644    2.471520    0.409214
C       -2.941950    0.343932    0.355705
H       -4.004371    0.224916    0.559867
N       -0.991749    1.791703    0.004838
P       -1.827951   -1.074532    0.110166
C       -0.873051    2.600684   -1.247432
H       -1.414335    3.551710   -1.153995
H        0.182180    2.811865   -1.435842
H       -1.284159    2.034620   -2.085604
C       -0.407667    2.558970    1.147629
H        0.643704    2.767095    0.935746
H       -0.935704    3.510934    1.293058
H       -0.482218    1.964319    2.060212
C       -2.555273   -2.074848   -1.251870
H       -1.940606   -2.966071   -1.412116
H       -3.575295   -2.387719   -1.005428
H       -2.570554   -1.492435   -2.176966
C       -2.001041   -2.133976    1.604369
H       -3.041230   -2.446332    1.744103
H       -1.376539   -3.025204    1.488185
H       -1.666518   -1.588493    2.490810
Ni       0.004637    0.005115   -0.224884
C        2.171533   -0.344147   -0.647434
C        1.178314   -1.456996   -0.484936
H        2.540587   -0.264480   -1.676994
H        1.616503    0.681153   -0.539048
H        1.306898   -2.079556    0.403441
H        0.963335   -2.049911   -1.375393
C        3.324884   -0.262643    0.377197
H        2.883331   -0.382854    1.377588
C        4.032558    1.097537    0.318772
H        3.342923    1.925192    0.531683
H        4.841752    1.146791    1.054282
H        4.473850    1.272137   -0.670376
C        4.314067   -1.414421    0.142794
H        4.778592   -1.335622   -0.847964
H        5.115458   -1.388629    0.888366
H        3.824155   -2.391793    0.208711

31
Ni-L-t_048, G=-976.406287 a.u.
C       -2.701958    1.462120    0.245407
H       -3.513254    2.172683    0.395279
C       -2.969145    0.154060    0.347432
H       -3.954868   -0.251306    0.572726
N       -1.915728   -0.847765    0.152073
C       -2.292938   -1.721211   -0.994254
H       -1.538312   -2.498609   -1.130592
H       -3.268770   -2.191959   -0.806049
H       -2.358798   -1.110611   -1.896301
C       -1.803138   -1.669478    1.388819
H       -1.053895   -2.450922    1.247189
H       -1.507884   -1.022804    2.216838
H       -2.771596   -2.134599    1.623493
S       -1.119953    2.115471   -0.118050
Ni      -0.200781    0.046253   -0.231560
C        1.929694   -0.243446   -0.625887
C        1.038845   -1.415003   -0.410266
H        2.304983   -0.168326   -1.654273
H        1.282969    0.755434   -0.585198
H        1.206371   -1.977102    0.511890
H        0.868020   -2.063112   -1.272003
C        3.048679    0.021058    0.402601
H        2.607773   -0.110080    1.401152
C        3.587669    1.454496    0.300550
H        2.795349    2.192815    0.471423
H        4.375150    1.629764    1.042188
H        4.018377    1.643453   -0.691541
C        4.173256   -1.010810    0.230457
H        4.641619   -0.916146   -0.758021
H        4.955208   -0.862548    0.984053
H        3.796971   -2.035013    0.326557

35
Ni-L-t_049, G=-1016.065025 a.u.
C       -2.818826    1.046014    0.109293
H       -3.682351    1.693667    0.230424
C       -2.892547   -0.261118    0.348671
H       -3.825224   -0.723006    0.672624
N       -1.771880   -1.180912    0.183562
C       -2.111482   -2.128832   -0.931122
H       -1.313381   -2.865742   -1.025950
H       -3.055551   -2.644774   -0.715568
H       -2.209681   -1.570848   -1.863793
C       -1.623967   -1.954479    1.458502
H       -0.838655   -2.699867    1.333852
H       -1.356962   -1.272465    2.267537
H       -2.565445   -2.461185    1.705876
S       -1.335907    1.767966   -0.555665
C       -0.899629    3.003314    0.736316
H       -0.738247    2.522541    1.701925
H        0.016288    3.493411    0.398186
H       -1.698880    3.744722    0.801196
Ni      -0.115943   -0.181242   -0.270322
C        2.047141   -0.395169   -0.596706
C        1.206321   -1.552153   -0.213568
H        2.394891   -0.441998   -1.635344
H        1.341998    0.567892   -0.670695
H        1.354698   -1.949010    0.792578
H        1.044652   -2.326072   -0.964945
C        3.162018    0.060193    0.370624
H        2.735292    0.064156    1.384102
C        3.653250    1.475672    0.040420
H        2.843757    2.214251    0.107508
H        4.438845    1.783997    0.737189
H        4.071507    1.523969   -0.972441
C        4.314918   -0.955329    0.331654
H        4.764580   -1.000687   -0.667817
H        5.100688   -0.664911    1.036424
H        3.978080   -1.963033    0.597370

27
Ni-L-t_050, G=-899.937036 a.u.
C        2.377905    1.967470   -0.126756
H        2.890787    2.933721   -0.209761
C        3.139502    0.733122   -0.269265
H        4.209404    0.757035   -0.454294
O        1.150095    1.967951    0.088145
P        2.163910   -0.627420   -0.114305
C        3.065510   -2.204651   -0.280669
H        4.127970   -2.029147   -0.466766
H        2.941849   -2.789034    0.638192
H        2.634675   -2.781371   -1.106926
Ni       0.209556    0.197997    0.245045
C       -1.952217   -0.177345    0.617625
C       -0.956212   -1.275873    0.439554
H       -2.343046   -0.137186    1.641456
H       -1.397659    0.854381    0.574767
H       -1.026057   -1.859953   -0.480567
H       -0.709810   -1.881567    1.313009
C       -3.070517   -0.044620   -0.442887
H       -2.594686   -0.122257   -1.431401
C       -3.770784    1.316796   -0.343791
H       -3.070652    2.147643   -0.496371
H       -4.554487    1.400877   -1.102966
H       -4.244844    1.447469    0.636702
C       -4.067168   -1.203424   -0.287172
H       -4.559294   -1.168366    0.692484
H       -4.846865   -1.137357   -1.052613
H       -3.580388   -2.179951   -0.386633

23
Ni-L-t_051, G=-916.877474 a.u.
C        2.848130    1.405343   -0.101352
H        3.553895    2.242817   -0.150483
C        3.325574    0.022847   -0.325767
H        4.375542   -0.172080   -0.537753
O        1.655893    1.612969    0.140204
S        2.235385   -1.204163   -0.247705
Ni       0.454298    0.000492    0.214590
C       -1.722586   -0.168741    0.610782
C       -0.862752   -1.352031    0.339717
H       -2.086518   -0.145126    1.645011
H       -1.042440    0.795438    0.623074
H       -0.991105   -1.857688   -0.619989
H       -0.648268   -2.033591    1.164725
C       -2.827064    0.173198   -0.416134
H       -2.376699    0.103901   -1.416922
C       -3.353215    1.599779   -0.212947
H       -2.559043    2.348429   -0.326402
H       -4.130229    1.828692   -0.948518
H       -3.795244    1.720864    0.783494
C       -3.955336   -0.865179   -0.313540
H       -4.425950   -0.837343    0.676729
H       -4.731043   -0.652312   -1.055753
H       -3.593050   -1.884197   -0.488633

23
Ni-L-t_052, G=-979.112222 a.u.
C        3.329433    0.312516   -0.333887
H        4.364672    0.127840   -0.571004
C        2.669296    1.460724   -0.072652
H        3.256453    2.386742   -0.096330
O        1.399784    1.579201    0.205829
Cl       2.305410   -1.169650   -0.277604
Ni       0.433179   -0.046494    0.231462
C       -1.717337   -0.218266    0.609895
C       -0.886074   -1.421186    0.335313
H       -2.105388   -0.184628    1.635704
H       -1.010242    0.733328    0.641100
H       -1.055383   -1.922565   -0.620088
H       -0.728086   -2.116583    1.161026
C       -2.799328    0.167984   -0.418988
H       -2.346120    0.074182   -1.416094
C       -3.264085    1.619054   -0.235692
H       -2.431039    2.323855   -0.344123
H       -4.024567    1.882002   -0.979321
H       -3.706236    1.768547    0.757975
C       -3.978741   -0.811700   -0.328427
H       -4.461065   -0.752271    0.655947
H       -4.736279   -0.576230   -1.084448
H       -3.654972   -1.846708   -0.482004

23
Ni-L-t_053, G=-618.734801 a.u.
C        3.315448   -0.182320   -0.419376
H        4.235032   -0.659874   -0.709791
C        2.941613    1.072717   -0.123418
H        3.695281    1.865740   -0.163905
O        1.717013    1.408556    0.213901
F        2.231369   -1.132093   -0.328548
Ni       0.636520   -0.145314    0.198267
C       -1.501392   -0.267909    0.595094
C       -0.720778   -1.481896    0.255966
H       -1.870305   -0.256051    1.628342
H       -0.747240    0.661668    0.660699
H       -0.908478   -1.930800   -0.721902
H       -0.566727   -2.218138    1.046320
C       -2.573233    0.219147   -0.400071
H       -2.137183    0.146325   -1.406404
C       -2.962765    1.682018   -0.147782
H       -2.097431    2.349389   -0.239087
H       -3.718845    2.013690   -0.867993
H       -3.384050    1.809946    0.857873
C       -3.798320   -0.705187   -0.334258
H       -4.264542   -0.666040    0.658818
H       -4.552703   -0.399470   -1.067937
H       -3.527235   -1.746630   -0.537725

27
Ni-L-t_054, G=-633.997370 a.u.
C        2.532533    1.621159   -0.119232
H        3.145938    2.526118   -0.170043
C        3.062259    0.433735   -0.471855
H        4.031529    0.203164   -0.892863
O        1.286076    1.755701    0.282966
O        2.126077   -0.653543   -0.452195
C        2.657511   -1.868106    0.098679
H        3.536138   -2.164923   -0.485220
H        2.942385   -1.725460    1.146909
H        1.881658   -2.628572    0.009484
Ni       0.448833    0.066117    0.177148
C       -1.668592   -0.291091    0.585396
C       -0.762135   -1.409927    0.199887
H       -2.037918   -0.366147    1.616162
H       -1.029295    0.703146    0.685983
H       -0.932553   -1.848309   -0.786422
H       -0.562796   -2.161883    0.966589
C       -2.796783    0.101534   -0.389834
H       -2.360946    0.115466   -1.398967
C       -3.350398    1.500423   -0.085870
H       -2.566727    2.264519   -0.152955
H       -4.142632    1.769574   -0.793480
H       -3.779068    1.543625    0.923990
C       -3.908099   -0.958000   -0.356782
H       -4.372425   -1.005874    0.636966
H       -4.695406   -0.717079   -1.080143
H       -3.520217   -1.954280   -0.594625

31
Ni-L-t_055, G=-940.071569 a.u.
C       -2.104120    2.114731    0.165477
H       -2.532036    3.122216    0.262600
C       -2.919734    1.018183    0.313766
H       -3.981260    1.104466    0.525248
O       -0.829815    2.079962   -0.087514
C       -2.798400   -1.531742   -1.213494
H       -2.750830   -0.983883   -2.158406
H       -2.256559   -2.476708   -1.325682
H       -3.847687   -1.748155   -0.981967
C       -2.249904   -1.571671    1.612980
H       -1.848644   -1.050392    2.486218
H       -3.310878   -1.786252    1.785457
H       -1.711751   -2.517167    1.488182
P       -2.031802   -0.506005    0.118978
Ni      -0.078826    0.329375   -0.252974
C        2.098106   -0.131421   -0.649959
C        1.031499   -1.188879   -0.467909
H        2.508103   -0.126379   -1.668495
H        1.616154    0.915935   -0.597736
H        1.144356   -1.804452    0.429509
H        0.826682   -1.806071   -1.346128
C        3.232097   -0.092305    0.396237
H        2.760042   -0.152909    1.388014
C        4.021974    1.221754    0.322356
H        3.371677    2.089559    0.486338
H        4.814248    1.248501    1.079401
H        4.498275    1.339267   -0.659947
C        4.158794   -1.305222    0.229555
H        4.658476   -1.281291   -0.747925
H        4.937755   -1.311485    1.000869
H        3.604686   -2.247477    0.299085

27
Ni-L-t_056, G=-957.005949 a.u.
C        3.047847    0.781717   -0.476790
H        4.065651    0.831310   -0.843863
C        2.330433    1.847100   -0.013800
H        2.829107    2.822427    0.060739
O        1.082011    1.819181    0.348221
S        2.141921   -0.730363   -0.651828
C        2.725969   -1.770216    0.758607
H        2.644638   -1.216601    1.695181
H        2.106409   -2.670446    0.790819
H        3.766795   -2.048650    0.575251
Ni       0.259165    0.118989    0.131327
C       -1.871167   -0.310176    0.565876
C       -0.929874   -1.361226    0.058213
H       -2.214544   -0.504859    1.590091
H       -1.278086    0.685101    0.732346
H       -1.121347   -1.722428   -0.954945
H       -0.695820   -2.175313    0.748184
C       -3.045564    0.099744   -0.346940
H       -2.637287    0.233872   -1.359035
C       -3.670385    1.428873    0.098606
H       -2.933324    2.240851    0.089614
H       -4.494244    1.716476   -0.564338
H       -4.075135    1.351888    1.116314
C       -4.094750   -1.020590   -0.393948
H       -4.531770   -1.187362    0.599404
H       -4.911538   -0.760345   -1.076883
H       -3.658008   -1.966619   -0.731508

27
Ni-L-t_057, G=-1018.748538 a.u.
C       -3.056658   -1.070393   -0.261695
H       -3.919153   -1.706583   -0.400736
C       -3.063388    0.253484   -0.367708
H       -3.964359    0.809393   -0.603649
O       -1.918498    1.007963   -0.206779
C       -2.132095    2.452947   -0.152555
H       -2.652081    2.703702    0.774574
H       -1.147561    2.910826   -0.180119
H       -2.712319    2.753979   -1.027354
Cl      -1.568503   -1.923228    0.120092
Ni      -0.260245    0.053743    0.218321
C        1.888840    0.228165    0.594270
C        1.045076    1.417110    0.363045
H        2.237708    0.141509    1.630005
H        1.168075   -0.733200    0.564252
H        1.167995    1.940907   -0.587536
H        0.835769    2.070026    1.212018
C        2.984816   -0.120061   -0.435789
H        2.548600    0.011918   -1.435978
C        3.452710   -1.574014   -0.291324
H        2.631754   -2.284872   -0.449729
H        4.229598   -1.800300   -1.027742
H        3.876152   -1.758096    0.703594
C        4.152440    0.867309   -0.275175
H        4.610734    0.777801    0.717200
H        4.927283    0.656167   -1.018800
H        3.830764    1.905919   -0.408748

27
Ni-L-t_058, G=-658.378070 a.u.
C       -2.818471   -1.540453   -0.174712
H       -3.453959   -2.409599   -0.250624
C       -3.108690   -0.265136   -0.387501
H       -4.091266    0.087123   -0.677532
O       -2.104562    0.683839   -0.284259
C       -2.548184    2.062906   -0.107180
H       -2.980258    2.181714    0.889010
H       -1.663739    2.683934   -0.226405
H       -3.278528    2.294765   -0.885537
F       -1.514256   -1.841879    0.182684
Ni      -0.383571   -0.075179    0.219205
C        1.747477    0.229604    0.594560
C        0.832992    1.357376    0.299796
H        2.105844    0.226932    1.630733
H        1.086696   -0.765895    0.627241
H        0.932162    1.841440   -0.674402
H        0.586939    2.042127    1.113437
C        2.860434   -0.106928   -0.420496
H        2.414019   -0.059879   -1.423904
C        3.417436   -1.518869   -0.196300
H        2.640609   -2.286333   -0.305822
H        4.203300   -1.739868   -0.924781
H        3.855979   -1.618477    0.804091
C        3.964909    0.958196   -0.324346
H        4.431549    0.953308    0.668179
H        4.748605    0.753787   -1.060509
H        3.579417    1.965950   -0.513927

35
Ni-L-t_059, G=-979.721725 a.u.
C       -2.387436    1.762617    0.298740
H       -2.910118    2.705067    0.438728
C       -2.960868    0.556867    0.362846
H       -4.023265    0.482181    0.577591
O       -1.033696    1.893592    0.059605
C       -2.651589   -1.847150   -1.289362
H       -2.645998   -1.244671   -2.201539
H       -2.063651   -2.753550   -1.464404
H       -3.681579   -2.133053   -1.052064
C       -0.554856    3.244602   -0.176706
H       -0.944005    3.613647   -1.129149
H       -0.865502    3.890520    0.648363
H        0.531563    3.182826   -0.209387
C       -2.095188   -1.970488    1.572094
H       -1.497844   -2.877959    1.439697
H       -1.740668   -1.444724    2.462591
H       -3.143273   -2.253989    1.713851
P       -1.905840   -0.893069    0.094230
Ni      -0.016649    0.127500   -0.227020
C        2.147996   -0.255636   -0.635639
C        1.119053   -1.342773   -0.502001
H        2.534650   -0.177701   -1.658778
H        1.620786    0.778457   -0.526150
H        1.214720   -1.983226    0.377662
H        0.886514   -1.910225   -1.404652
C        3.284874   -0.223280    0.409707
H        2.822545   -0.344632    1.400315
C        4.030537    1.117369    0.382948
H        3.360325    1.959598    0.599938
H        4.829077    1.132063    1.131383
H        4.491963    1.294773   -0.596427
C        4.244160   -1.399818    0.173531
H        4.728163   -1.319545   -0.807698
H        5.032579   -1.408294    0.933075
H        3.726256   -2.364130    0.216382

27
Ni-L-t_060, G=-956.983383 a.u.
C       -2.881934   -1.210665   -0.303354
H       -3.724598   -1.874631   -0.479979
C       -3.048239    0.095439   -0.523417
H       -3.939928    0.594857   -0.885298
O       -1.935096    0.957799   -0.370313
C       -2.279598    2.286141    0.056499
H       -2.664827    2.271218    1.081558
H       -1.373216    2.885577   -0.002826
H       -3.038526    2.692528   -0.621150
S       -1.369677   -1.924547    0.230846
Ni      -0.305847    0.071836    0.201496
C        1.813161    0.315839    0.589546
C        0.983981    1.503093    0.294380
H        2.189100    0.287628    1.619805
H        1.101901   -0.659720    0.639221
H        1.144955    1.986544   -0.671491
H        0.812985    2.205930    1.111478
C        2.895347   -0.098906   -0.427176
H        2.450066   -0.007591   -1.427787
C        3.336898   -1.555215   -0.228279
H        2.494518   -2.247459   -0.342836
H        4.101756   -1.833718   -0.961696
H        3.765856   -1.704356    0.771310
C        4.088429    0.864514   -0.336376
H        4.562340    0.807976    0.652299
H        4.848339    0.610316   -1.084000
H        3.780332    1.902429   -0.502485

31
Ni-L-t_061, G=-996.643633 a.u.
C       -2.982950   -0.493576   -0.589290
H       -3.925340   -0.941724   -0.884133
C       -2.873662    0.824690   -0.426613
H       -3.693758    1.521084   -0.569986
O       -1.680328    1.408684   -0.042303
C       -1.662885    2.866498   -0.055825
H       -2.533173    3.235130    0.491746
H       -0.749199    3.169046    0.447719
H       -1.670430    3.218210   -1.090155
S       -1.553961   -1.542709   -0.449849
C       -1.942463   -2.531777    1.055233
H       -2.832299   -3.133407    0.859489
H       -1.089528   -3.194364    1.220425
H       -2.095692   -1.884533    1.919505
Ni      -0.146454    0.200798    0.162341
C        1.992548    0.105451    0.611444
C        1.277835    1.391246    0.608139
H        2.291833   -0.224639    1.613214
H        1.178510   -0.763248    0.373690
H        1.488605    2.078808   -0.213550
H        1.097784    1.879131    1.567367
C        3.084924   -0.148945   -0.448483
H        2.703567    0.226084   -1.408667
C        3.395840   -1.644190   -0.594904
H        2.512827   -2.215202   -0.908945
H        4.173617   -1.801948   -1.348212
H        3.759515   -2.068156    0.349295
C        4.341990    0.653134   -0.073821
H        4.750689    0.318477    0.887457
H        5.118719    0.511800   -0.832053
H        4.133412    1.725782    0.000954

27
Ni-L-t_062, G=-1222.906524 a.u.
C        2.823452   -1.563199    0.205083
H        3.607323   -2.311696    0.324280
C        3.198628   -0.182514    0.291230
H        4.238190    0.082819    0.469156
S        1.281071   -2.132704   -0.063775
P        1.952976    0.943458    0.105047
C        2.551879    2.664297    0.228931
H        3.628241    2.690392    0.416744
H        2.328599    3.194794   -0.703742
H        2.024176    3.176017    1.041692
Ni       0.110677   -0.087921   -0.238804
C       -2.054291    0.208442   -0.615494
C       -1.121872    1.354206   -0.438390
H       -2.437029    0.140484   -1.640801
H       -1.445450   -0.804003   -0.570172
H       -1.214413    1.930848    0.483811
H       -0.895693    1.965298   -1.312878
C       -3.164073    0.011937    0.444269
H       -2.694372    0.116897    1.433071
C       -3.787052   -1.386399    0.344750
H       -3.042502   -2.177164    0.500414
H       -4.566321   -1.513297    1.102423
H       -4.251042   -1.544265   -0.636531
C       -4.224230    1.112909    0.286388
H       -4.711272    1.050763   -0.694430
H       -5.000584    1.002167    1.050031
H       -3.793225    2.115070    0.387552

31
Ni-L-t_063, G=-1324.816576 a.u.
C       -2.733276    1.732951    0.251702
H       -3.405321    2.575154    0.369992
C       -3.053860    0.444393    0.318559
H       -4.096150    0.192318    0.511934
P       -1.812184   -0.877074    0.098256
C       -2.472587   -1.927047   -1.259347
H       -1.809798   -2.785949   -1.403437
H       -3.476480   -2.291290   -1.018378
H       -2.509059   -1.354548   -2.190113
C       -1.946009   -1.910042    1.613828
H       -1.272815   -2.768227    1.523842
H       -1.652313   -1.326631    2.490620
H       -2.969121   -2.275739    1.748250
Cl      -1.074258    2.284664   -0.057157
Ni       0.047837    0.198520   -0.252973
C        2.205118   -0.167558   -0.636782
C        1.206893   -1.271063   -0.461442
H        2.590127   -0.121241   -1.662352
H        1.655937    0.863170   -0.575634
H        1.301231   -1.867032    0.448671
H        0.975096   -1.874546   -1.340250
C        3.334808   -0.057984    0.412636
H        2.869128   -0.145571    1.405186
C        4.044914    1.299250    0.326024
H        3.352663    2.133031    0.499040
H        4.837908    1.367680    1.077188
H        4.508413    1.441494   -0.657968
C        4.323525   -1.220164    0.233082
H        4.808480   -1.173713   -0.749741
H        5.109490   -1.171565    0.993482
H        3.831126   -2.194967    0.321163

31
Ni-L-t_064, G=-1263.051809 a.u.
C       -2.593409    1.796860    0.254238
H       -3.280699    2.632835    0.390800
C       -3.065878    0.529862    0.348452
H       -4.113578    0.320083    0.557507
P       -1.864026   -0.780813    0.108693
C       -2.501792   -1.866042   -1.243267
H       -1.833541   -2.721401   -1.384914
H       -3.507845   -2.232244   -1.009694
H       -2.539673   -1.292984   -2.173777
C       -1.952103   -1.877440    1.592515
H       -1.282967   -2.734615    1.466954
H       -1.636683   -1.312693    2.474145
H       -2.973712   -2.241152    1.750163
S       -0.939641    2.265262   -0.075847
Ni       0.010212    0.208008   -0.258038
C        2.157547   -0.199731   -0.644591
C        1.156341   -1.304647   -0.464191
H        2.563543   -0.163563   -1.663514
H        1.618402    0.838688   -0.597912
H        1.280446   -1.906252    0.439870
H        0.959517   -1.922067   -1.342844
C        3.281427   -0.083890    0.406829
H        2.809884   -0.175586    1.396072
C        3.982825    1.279356    0.335396
H        3.276843    2.101810    0.501393
H        4.770529    1.355659    1.093564
H        4.451650    1.429642   -0.645992
C        4.285876   -1.233765    0.242016
H        4.783850   -1.178649   -0.734978
H        5.062642   -1.186618    1.013961
H        3.795107   -2.210490    0.313045

35
Ni-L-t_065, G=-1302.709199 a.u.
C       -2.712311    1.465252    0.115081
H       -3.434090    2.271811    0.226760
C       -3.021311    0.181796    0.332440
H       -4.036168   -0.087196    0.624682
P       -1.746793   -1.112586    0.143797
C       -2.393831   -2.263625   -1.138226
H       -1.706663   -3.108568   -1.245143
H       -3.381824   -2.643612   -0.858492
H       -2.465175   -1.748112   -2.099775
C       -1.810650   -2.073889    1.710820
H       -1.120599   -2.920602    1.643873
H       -1.507002   -1.442386    2.550159
H       -2.820947   -2.454657    1.893317
S       -1.115518    1.968218   -0.520602
C       -0.593485    3.213240    0.726936
H        0.363900    3.612114    0.384284
H       -1.328687    4.020734    0.750912
H       -0.484390    2.759673    1.712937
Ni       0.063228   -0.007935   -0.328019
C        2.225835   -0.386620   -0.639222
C        1.257687   -1.483800   -0.333037
H        2.615888   -0.451351   -1.661806
H        1.648385    0.636598   -0.705801
H        1.360902   -1.956224    0.645766
H        1.057914   -2.202060   -1.129207
C        3.346609   -0.115662    0.389578
H        2.879506   -0.096291    1.385314
C        4.018827    1.240835    0.140565
H        3.301270    2.068990    0.206641
H        4.804590    1.425142    0.879904
H        4.484006    1.275767   -0.852249
C        4.371241   -1.259962    0.355714
H        4.858573   -1.320035   -0.625251
H        5.152371   -1.095413    1.104966
H        3.906362   -2.230247    0.561538

23
Ni-L-t_066, G=-1302.104666 a.u.
C        3.229287   -0.470457   -0.375157
H        4.185083   -0.940485   -0.605165
C        3.236309    0.861050   -0.256526
H        4.073154    1.536559   -0.359621
S        1.876542   -1.567356   -0.207999
Cl       1.721407    1.722110    0.119166
Ni       0.284553   -0.144239    0.227899
C       -1.908786   -0.151944    0.614213
C       -1.106808   -1.398153    0.377083
H       -2.303620   -0.095240    1.636609
H       -1.189749    0.766607    0.611385
H       -1.297112   -1.925017   -0.559392
H       -0.977876   -2.072651    1.223713
C       -2.990764    0.199388   -0.427468
H       -2.535260    0.079905   -1.420841
C       -3.461184    1.653115   -0.284370
H       -2.631136    2.359010   -0.412130
H       -4.221884    1.894645   -1.035065
H       -3.903938    1.828910    0.704717
C       -4.169571   -0.778786   -0.315609
H       -4.656423   -0.693135    0.664650
H       -4.924069   -0.566643   -1.081544
H       -3.844136   -1.817212   -0.439304

27
Ni-L-t_067, G=-1279.989592 a.u.
C        3.097100    0.362733   -0.658533
C        3.012483   -0.973365   -0.499839
S        1.656314    1.380097   -0.439257
S        1.605649   -1.889665   -0.009229
C        2.032266    2.242759    1.144143
H        2.911929    2.876413    1.008220
H        1.171392    2.869955    1.391574
H        2.208570    1.514033    1.937005
H        3.996939    0.864491   -1.000262
H        3.901689   -1.572984   -0.697668
Ni       0.149519   -0.269787    0.150194
C       -2.014417   -0.044753    0.607575
C       -1.322354   -1.371591    0.606669
H       -2.353415    0.255744    1.607492
H       -1.226622    0.797329    0.389049
H       -1.593435   -2.059186   -0.196030
H       -1.204288   -1.869529    1.569117
C       -3.114278    0.183658   -0.449547
H       -2.719570   -0.176626   -1.410210
C       -3.457259    1.672125   -0.597974
H       -2.579356    2.258599   -0.896214
H       -4.231971    1.822836   -1.358144
H       -3.835117    2.085746    0.346370
C       -4.362159   -0.640889   -0.100753
H       -4.791695   -0.313451    0.855169
H       -5.133878   -0.523156   -0.870037
H       -4.127403   -1.707172   -0.015505

27
Ni-L-t_068, G=-1341.742682 a.u.
C        3.138242    0.164821   -0.486143
H        4.144538   -0.153080   -0.747665
C        2.908599    1.440858   -0.192926
H        3.659325    2.222215   -0.185019
S        1.864082   -1.078039   -0.610475
C        2.418201   -2.282796    0.667618
H        1.690149   -3.096469    0.659154
H        3.395886   -2.670750    0.373851
H        2.461761   -1.815620    1.651597
Cl       1.310369    2.047538    0.233649
Ni       0.091653    0.015540    0.148796
C       -2.048054   -0.290120    0.574894
C       -1.153201   -1.410353    0.185574
H       -2.383470   -0.362170    1.616388
H       -1.398171    0.697372    0.651386
H       -1.297020   -1.841286   -0.806768
H       -0.901294   -2.146574    0.950432
C       -3.192609    0.095103   -0.388897
H       -2.771862    0.119128   -1.404294
C       -3.757243    1.482942   -0.059493
H       -2.990854    2.264512   -0.138590
H       -4.564315    1.742458   -0.751282
H       -4.169956    1.512476    0.956369
C       -4.285521   -0.984275   -0.337320
H       -4.727230   -1.049062    0.664577
H       -5.089326   -0.741071   -1.039289
H       -3.896528   -1.973797   -0.601402

29
Ni-L-t_069, G=-1157.094555 a.u.
C       -2.155776    0.827699   -0.091994
C       -2.410821   -0.518069    0.127202
C       -3.711089   -0.959487    0.345296
C       -4.741098   -0.014909    0.336492
C       -4.470057    1.337698    0.114168
C       -3.160816    1.776122   -0.104613
H       -3.913084   -2.011400    0.516859
H       -5.760703   -0.344986    0.505093
H       -5.278550    2.061020    0.109526
H       -2.919985    2.819116   -0.280228
F       -0.844640    1.226600   -0.306032
Cl      -1.051661   -1.665606    0.124532
Ni       0.651945   -0.232910   -0.291108
C        2.819514   -0.072326   -0.558280
C        2.155930   -1.373095   -0.318591
H        3.214859    0.025752   -1.576266
H        1.966183    0.761906   -0.609039
H        2.298694   -1.842728    0.656800
H        2.083182   -2.079368   -1.147023
C        3.789829    0.469808    0.513288
H        3.318261    0.310593    1.493325
C        4.046924    1.970934    0.329289
H        3.121819    2.556103    0.408357
H        4.735278    2.337699    1.096593
H        4.499182    2.179264   -0.647992
C        5.096664   -0.338213    0.460175
H        5.595248   -0.217427   -0.509198
H        5.786413    0.012506    1.234244
H        4.923536   -1.407644    0.622641

31
Ni-L-t_070, G=-1133.775141 a.u.
C       -4.530917    1.096568    0.211763
C       -5.075167   -0.205906    0.349226
C       -4.399204   -1.405751    0.344648
C       -3.224165    1.502046    0.041726
C       -3.006536   -1.609763    0.201403
C       -2.007912    0.751061   -0.050283
C       -2.022011   -0.674526    0.036169
H       -5.257434    1.904618    0.245243
H       -6.153616   -0.256387    0.472425
H       -4.990186   -2.309089    0.463743
H       -3.071018    2.574982   -0.038901
H       -2.655914   -2.638632    0.223198
F       -0.762845   -1.258596   -0.070055
S       -0.548739    1.614578   -0.266003
Ni       0.892067   -0.142618   -0.329239
C        3.059443   -0.284423   -0.534338
C        2.247132   -1.494135   -0.401115
H        3.483551   -0.143201   -1.535373
H        2.285554    0.670989   -0.548026
H        2.284478   -2.035489    0.546293
H        2.097657   -2.124416   -1.278797
C        4.039037    0.098410    0.593204
H        3.526283   -0.083849    1.548022
C        4.436641    1.578664    0.523818
H        3.566723    2.239472    0.625260
H        5.134502    1.825687    1.329711
H        4.932640    1.811692   -0.426488
C        5.270054   -0.819819    0.514923
H        5.805459   -0.680670   -0.432219
H        5.965928   -0.586161    1.327099
H        4.994591   -1.876666    0.597177

29
Ni-L-t_071, G=-1095.348328 a.u.
C       -2.169937    0.803179   -0.088722
C       -2.334314   -0.562681    0.126628
C       -3.659056   -0.977917    0.364285
C       -4.710649   -0.062828    0.376521
C       -4.482362    1.298944    0.152904
C       -3.180296    1.745492   -0.086081
H       -3.847799   -2.033064    0.539018
H       -5.720646   -0.417318    0.562978
H       -5.303799    2.008428    0.163250
H       -2.949450    2.790619   -0.265338
F       -0.865748    1.259481   -0.330016
S       -0.969675   -1.694252    0.101600
Ni       0.574754   -0.228000   -0.307154
C        2.786794   -0.020401   -0.575947
C        2.083294   -1.329670   -0.331130
H        3.243234    0.028972   -1.572902
H        1.992447    0.820269   -0.657317
H        2.273021   -1.803866    0.633660
H        2.074542   -2.044618   -1.154631
C        3.766260    0.463829    0.512431
H        3.259839    0.343634    1.480904
C        4.118822    1.946751    0.333793
H        3.224653    2.580995    0.378223
H        4.805570    2.284123    1.118134
H        4.608140    2.122036   -0.633198
C        5.029129   -0.410164    0.516195
H        5.569738   -0.318923   -0.434970
H        5.711215   -0.103885    1.317375
H        4.786622   -1.467887    0.664413

33
Ni-L-t_072, G=-1134.995493 a.u.
C       -2.097331    0.996539    0.066142
C       -2.346869   -0.361221   -0.107004
C       -3.680585   -0.776154   -0.210574
C       -4.707730    0.163554   -0.113185
C       -4.414079    1.517808    0.070895
C       -3.088620    1.953868    0.159721
H       -3.906780   -1.825868   -0.371735
H       -5.739672   -0.162230   -0.191674
H       -5.216841    2.244894    0.138156
H       -2.830688    2.998927    0.292800
F       -0.772108    1.412900    0.140236
S       -0.983942   -1.526411   -0.244392
C       -0.916859   -2.235239    1.457959
H       -1.835280   -2.799606    1.630510
H       -0.061660   -2.914613    1.479051
H       -0.799838   -1.450976    2.206525
Ni       0.664968   -0.045427   -0.299479
C        2.826048    0.204899   -0.662620
C        2.144194   -1.120120   -0.725895
H        3.160779    0.551204   -1.647576
H        2.017017    1.025583   -0.423593
H        2.376473   -1.833310    0.068368
H        2.027150   -1.588131   -1.704127
C        3.901664    0.413323    0.426545
H        3.495324    0.017054    1.368494
C        4.219527    1.901748    0.619649
H        3.332067    2.472122    0.922082
H        4.978447    2.035025    1.396747
H        4.610233    2.346179   -0.303939
C        5.160962   -0.388209    0.061763
H        5.595347   -0.029458   -0.879348
H        5.920573   -0.275968    0.841901
H        4.948357   -1.457175   -0.049474

35
Ni-L-t_073, G=-1190.576666 a.u.
C        5.076570   -0.087859    0.158501
C        4.522487   -1.311561   -0.089495
C        3.138134   -1.652149   -0.099344
C        4.376655    1.114350    0.470954
C        2.033078   -0.855409   -0.005628
C        3.038769    1.395855    0.450921
C        1.880078    0.591796    0.093192
H        6.161045   -0.022514    0.160789
H        5.198346   -2.142398   -0.270934
H        2.934925   -2.712916   -0.218960
H        5.010665    1.946804    0.767311
H        2.793110    2.405529    0.755759
N        0.690878    1.145491   -0.082797
C        0.589667    2.612000   -0.049691
H        1.360945    3.080642   -0.670832
H       -0.379463    2.912157   -0.436245
H        0.678365    2.993680    0.975961
Cl       0.500500   -1.758136   -0.074652
Ni      -0.884605    0.091096   -0.299171
C       -3.064272    0.063758   -0.566302
C       -2.291693    1.329931   -0.490209
H       -3.469540   -0.128029   -1.566889
H       -2.296872   -0.836333   -0.490953
H       -2.427260    1.937700    0.406497
H       -2.195079    1.915145   -1.405859
C       -4.092508   -0.235678    0.545872
H       -3.615140    0.005204    1.506461
C       -4.493747   -1.716552    0.557080
H       -3.629822   -2.371284    0.729045
H       -5.219304   -1.913192    1.352506
H       -4.957240   -2.008698   -0.393342
C       -5.316623    0.675955    0.366850
H       -5.820194    0.474564   -0.586696
H       -6.041163    0.500419    1.168516
H       -5.041606    1.736085    0.387110

35
Ni-L-t_074, G=-830.219497 a.u.
C        4.963420   -0.551877    0.274628
C        4.263740   -1.710873    0.082037
C        2.855998   -1.851176   -0.089567
C        4.441387    0.775055    0.346752
C        1.900189   -0.889323   -0.100898
C        3.159016    1.246839    0.250364
C        1.905328    0.552976    0.042861
H        6.040435   -0.639154    0.386424
H        4.827037   -2.638888    0.053375
H        2.478427   -2.860532   -0.232288
H        5.192627    1.545076    0.505909
H        3.064282    2.321512    0.345134
N        0.738580    1.174101   -0.025020
C        0.689634    2.633220    0.112758
H        1.269219    3.127228   -0.676997
H       -0.342195    2.964382    0.031784
H        1.075392    2.954257    1.088346
F        0.619552   -1.384343   -0.293922
Ni      -0.809159    0.120628   -0.305355
C       -2.989638   -0.013017   -0.546364
C       -2.274418    1.281330   -0.350060
H       -3.404078   -0.118620   -1.555849
H       -2.183041   -0.871043   -0.566411
H       -2.426341    1.785675    0.606859
H       -2.229700    1.966063   -1.198582
C       -3.989711   -0.464568    0.539711
H       -3.508903   -0.302123    1.515042
C       -4.328911   -1.954850    0.404650
H       -3.435505   -2.585494    0.498256
H       -5.032933   -2.262169    1.184261
H       -4.794894   -2.168764   -0.565175
C       -5.252524    0.407837    0.466746
H       -5.761563    0.281938   -0.496812
H       -5.957333    0.122574    1.254338
H       -5.021576    1.471436    0.591045

43
Ni-L-t_075, G=-864.895391 a.u.
C        4.217590   -1.245372   -0.704222
C        2.852956   -1.537539   -0.385179
C        1.833533   -0.720745    0.013548
C        4.911340   -0.094024   -0.469271
C        1.875943    0.737150    0.176423
C        4.406621    1.093047    0.144763
C        3.119186    1.443534    0.432076
H        4.771751   -2.076210   -1.132992
H        2.601938   -2.585737   -0.506495
H        5.966583   -0.086124   -0.728049
H        5.158094    1.837820    0.397359
C        0.665058    2.820418    0.303573
H        1.359670    3.317513   -0.384067
H       -0.342464    3.165230    0.086207
H        0.913351    3.122233    1.329887
H        2.995238    2.420031    0.887440
C        0.181090   -2.530667   -0.437509
H        0.334614   -2.386089   -1.508835
H        0.780869   -3.380645   -0.089227
H       -0.868519   -2.767947   -0.253890
C        0.357546   -1.503392    1.764131
H        0.563741   -0.577886    2.303918
H       -0.667303   -1.817501    1.974805
H        1.052164   -2.283720    2.099303
N        0.716300    1.364691    0.152911
N        0.503471   -1.274945    0.288573
Ni      -0.779384    0.259197   -0.157584
C       -2.912071    0.187270   -0.715430
C       -2.172234    1.469317   -0.565973
H       -3.160470   -0.047525   -1.757293
H       -2.153867   -0.694798   -0.479488
H       -2.456737    2.092905    0.284820
H       -1.981032    2.044359   -1.473135
C       -4.099798   -0.090332    0.230456
H       -3.784192    0.194084    1.244754
C       -4.483783   -1.575963    0.237598
H       -3.650511   -2.210540    0.568289
H       -5.323125   -1.757419    0.916414
H       -4.787978   -1.911612   -0.761652
C       -5.292077    0.791739   -0.171062
H       -5.638591    0.545956   -1.182576
H       -6.131146    0.635645    0.514817
H       -5.033124    1.855595   -0.151880

33
Ni-L-t_076, G=-766.931342 a.u.
C        4.333812   -1.351663    0.164297
C        3.101463   -1.886867   -0.040460
C        1.962363   -1.007107   -0.091446
C        2.172231    0.480043    0.084745
C        3.519062    0.970663    0.298693
C        4.541817    0.079799    0.333814
H        5.204321   -1.999854    0.205372
H        2.932854   -2.950476   -0.168651
H        3.709376    2.028738    0.427969
H        5.556344    0.431625    0.492896
O        0.792113   -1.404866   -0.275361
N        1.059411    1.160369    0.018059
C        1.009125    2.610751    0.158875
H        0.569463    3.027913   -0.752400
H        0.337782    2.850762    0.988974
H        1.982776    3.068767    0.335012
Ni      -0.490744    0.095727   -0.288917
C       -2.671896    0.027233   -0.561356
C       -1.939587    1.304056   -0.347720
H       -3.069526   -0.070267   -1.578412
H       -1.879326   -0.853603   -0.575887
H       -2.098167    1.806431    0.609150
H       -1.873437    1.993841   -1.190657
C       -3.692603   -0.422500    0.507795
H       -3.223735   -0.273624    1.491188
C       -4.047124   -1.907496    0.355328
H       -3.163120   -2.549763    0.455323
H       -4.765499   -2.211662    1.122928
H       -4.503005   -2.107130   -0.622252
C       -4.943038    0.466539    0.423422
H       -5.438531    0.355799   -0.548953
H       -5.663183    0.181790    1.197180
H       -4.701096    1.525997    0.561453

35
Ni-L-t_077, G=-805.848066 a.u.
C        4.105061   -1.790898    0.059673
C        2.725682   -1.890782   -0.114521
C        1.717334   -0.906464   -0.129769
C        4.893962   -0.664606    0.272419
C        1.910407    0.554206    0.047709
C        4.446138    0.658525    0.359295
C        3.165583    1.186369    0.263422
H        4.637534   -2.740097    0.022225
H        2.324460   -2.889608   -0.268313
H        5.963317   -0.825513    0.382170
H        5.224549    1.401022    0.530204
O        0.500951   -1.285232   -0.314431
N        0.759056    1.232161   -0.017119
H        3.119674    2.264520    0.372338
C        0.752563    2.677938    0.132143
H        1.146096    2.988841    1.111780
H        1.357301    3.170616   -0.644196
H       -0.270394    3.040287    0.046433
Ni      -0.742245    0.155944   -0.306726
C       -2.930300   -0.014393   -0.551956
C       -2.245762    1.303269   -0.343970
H       -3.364986   -0.117638   -1.554479
H       -2.118735   -0.858324   -0.586902
H       -2.453840    1.797737    0.608921
H       -2.272230    1.999479   -1.185061
C       -3.919167   -0.492398    0.531170
H       -3.438231   -0.323735    1.505459
C       -4.225399   -1.990634    0.399255
H       -3.313696   -2.594839    0.481268
H       -4.917294   -2.320775    1.182505
H       -4.690969   -2.213337   -0.569854
C       -5.205635    0.344378    0.476539
H       -5.721188    0.204653   -0.482781
H       -5.898215    0.047107    1.272426
H       -4.994082    1.412847    0.591009

39
Ni-L-t_078, G=-845.485289 a.u.
C       -4.310700    1.444041    0.175995
C       -2.912784    1.656401    0.015740
C       -1.871425    0.768368   -0.044335
C       -4.984478    0.262164    0.316909
C       -1.880727   -0.696353    0.038331
C       -4.412969   -1.038180    0.333011
C       -3.107266   -1.437756    0.215739
H       -4.904939    2.353697    0.185816
H       -2.646558    2.702760   -0.072278
H       -6.063605    0.314362    0.428615
H       -5.125054   -1.850630    0.458297
O       -0.581366    1.235530   -0.207558
N       -0.709040   -1.308816   -0.056733
H       -2.968439   -2.509957    0.264701
C       -0.643117   -2.771124    0.015117
H        0.391238   -3.087318   -0.084623
H       -1.020863   -3.141312    0.976550
H       -1.220737   -3.237082   -0.793123
C       -0.312535    2.652845   -0.323390
H       -0.627798    3.170341    0.586170
H        0.765801    2.735547   -0.442351
H       -0.816975    3.059901   -1.203384
Ni       0.813837   -0.223911   -0.284081
C        3.004455   -0.118835   -0.524232
C        2.267470   -1.406798   -0.385647
H        3.413091    0.033447   -1.530181
H        2.206187    0.751336   -0.491065
H        2.423296   -1.957286    0.544846
H        2.221461   -2.051692   -1.264613
C        4.020045    0.264273    0.572755
H        3.547523    0.056490    1.543430
C        4.378948    1.754884    0.513878
H        3.495333    2.391587    0.655408
H        5.096681    2.012451    1.299068
H        4.834544    2.015755   -0.449468
C        5.271624   -0.617533    0.441913
H        5.774134   -0.446129   -0.518110
H        5.986713   -0.384892    1.237614
H        5.026496   -1.682783    0.509817

43
Ni-L-t_079, G=-1151.524974 a.u.
C       -4.415634    0.756067   -0.833232
C       -3.107278    1.243677   -0.512343
C       -1.998313    0.588414   -0.050579
C       -4.961322   -0.442979   -0.476631
C       -1.854302   -0.850735    0.192107
C       -4.330249   -1.468323    0.296610
C       -3.012469   -1.638814    0.602851
H       -5.058159    1.459722   -1.356467
H       -2.988712    2.308620   -0.698219
H       -6.001579   -0.616819   -0.739104
H       -5.000876   -2.234938    0.679137
C       -0.522156   -2.833859    0.374922
H       -1.303216   -3.391613   -0.153711
H        0.443822   -3.173700    0.013923
H       -0.586605   -3.070638    1.445683
H       -2.783641   -2.502585    1.218252
C       -0.460671    3.026760   -0.786578
H       -0.565373    2.785584   -1.848287
H       -1.270400    3.697091   -0.480885
H        0.488061    3.555541   -0.648796
C       -0.503904    2.077736    1.960756
H       -0.568452    1.222544    2.639411
H        0.404734    2.638781    2.201676
H       -1.374530    2.724056    2.110429
N       -0.646499   -1.387669    0.144876
P       -0.402979    1.482564    0.213569
Ni       0.908879   -0.302591   -0.185192
C        3.031117   -0.352754   -0.727597
C        2.267423   -1.603601   -0.571150
H        3.289975   -0.128545   -1.769155
H        2.286050    0.574310   -0.513592
H        2.504005   -2.217432    0.299700
H        2.038211   -2.177299   -1.469297
C        4.205383   -0.075006    0.235279
H        3.866900   -0.337881    1.247792
C        4.611699    1.404501    0.225169
H        3.782004    2.056141    0.528632
H        5.440973    1.583093    0.916966
H        4.940940    1.717765   -0.773482
C        5.391152   -0.981190   -0.131201
H        5.755763   -0.760617   -1.142159
H        6.222167   -0.822107    0.563840
H        5.116630   -2.040684   -0.094871

33
Ni-L-t_080, G=-1089.896304 a.u.
C        2.084038   -0.935616   -0.059609
C        2.106334    0.553590    0.067714
C        3.355016    1.184086    0.460266
C        4.449175    0.423719    0.721763
C        4.414546   -1.015031    0.604391
C        3.273552   -1.669122    0.237237
H        3.402380    2.257407    0.588143
H        5.372382    0.898633    1.038823
H        5.317663   -1.578881    0.817385
H        3.246505   -2.750023    0.149975
N        0.984342    1.189553   -0.181667
C        0.931098    2.650990   -0.213029
H        1.903122    3.113680   -0.387967
H        0.251821    2.950010   -1.012597
H        0.515503    3.016910    0.733548
S        0.700138   -1.708655   -0.602080
Ni      -0.600863    0.176741   -0.480467
C       -2.797167    0.210822   -0.453219
C       -2.010895    1.439315   -0.210918
H       -3.338634    0.231014   -1.406617
H       -2.034719   -0.678986   -0.701545
H       -2.003841    1.838342    0.804639
H       -2.021202    2.205784   -0.986417
C       -3.653163   -0.360811    0.697941
H       -3.039907   -0.328135    1.609917
C       -4.055815   -1.817020    0.430511
H       -3.180149   -2.469642    0.324181
H       -4.658921   -2.206269    1.256555
H       -4.654946   -1.900572   -0.484560
C       -4.885292    0.534067    0.905841
H       -5.522050    0.539506    0.012695
H       -5.487330    0.160817    1.740442
H       -4.604703    1.569319    1.128090

35
Ni-L-t_081, G=-1128.814230 a.u.
C        5.039294   -0.203434    0.379918
C        4.427765   -1.416439    0.125343
C        3.064162   -1.698164   -0.056389
C        4.387014    1.034492    0.504826
C        1.925034   -0.889522   -0.079555
C        3.052483    1.362306    0.363603
C        1.890777    0.581525    0.042492
H        6.118567   -0.203552    0.509928
H        5.081660   -2.284881    0.070217
H        2.842780   -2.751248   -0.213069
H        5.032445    1.876722    0.749683
H        2.851281    2.412782    0.532227
N        0.705313    1.172717   -0.133252
C        0.631165    2.631939   -0.092129
H        1.356563    3.094159   -0.776021
H       -0.363862    2.946629   -0.393606
H        0.818596    3.024257    0.918840
S        0.410679   -1.702950   -0.304969
Ni      -0.857345    0.136307   -0.351683
C       -3.040425    0.105573   -0.522451
C       -2.303729    1.391410   -0.396245
H       -3.510646   -0.029008   -1.504811
H       -2.257863   -0.786951   -0.558384
H       -2.439536    1.935291    0.541273
H       -2.304573    2.043313   -1.271631
C       -3.995902   -0.301262    0.617836
H       -3.472006   -0.104744    1.564052
C       -4.345084   -1.794790    0.562628
H       -3.446953   -2.419211    0.639941
H       -5.016101   -2.070859    1.383904
H       -4.851752   -2.046326   -0.378424
C       -5.261723    0.567560    0.575975
H       -5.816862    0.403857   -0.357067
H       -5.930721    0.320602    1.408365
H       -5.018404    1.633585    0.638861

39
Ni-L-t_082, G=-1168.465482 a.u.
C       -4.768572    0.080732   -1.155601
C       -4.125332   -1.111777   -1.318973
C       -2.868739   -1.504437   -0.758748
C       -4.315827    1.196895   -0.384002
C       -1.901199   -0.763342   -0.135560
C       -3.086138    1.451603    0.149320
C       -1.847570    0.685366    0.075301
H       -5.752962    0.182422   -1.604718
H       -4.637038   -1.882533   -1.888989
H       -2.639770   -2.561659   -0.870944
H       -5.062550    1.969458   -0.214136
H       -3.007077    2.382702    0.699835
N       -0.676480    1.256466    0.286878
C       -0.626581    2.713304    0.470503
H       -0.990950    2.999081    1.466445
H        0.401732    3.050678    0.381644
H       -1.226131    3.233389   -0.284951
S       -0.430685   -1.679590    0.381139
C       -0.778160   -1.927636    2.174984
H        0.101578   -2.421558    2.594496
H       -0.942234   -0.972265    2.676026
H       -1.647875   -2.578443    2.281733
Ni       0.906803    0.186821    0.355713
C        3.102862    0.202650    0.327963
C        2.317074    1.458278    0.317149
H        3.651050    0.047328    1.264968
H        2.337907   -0.710941    0.399566
H        2.319112    2.034095   -0.610356
H        2.345858    2.075496    1.216008
C        3.959336   -0.142306   -0.909032
H        3.345653    0.061049   -1.798295
C        4.361975   -1.622867   -0.922432
H        3.485118   -2.282666   -0.939331
H        4.963764   -1.851398   -1.807691
H        4.962255   -1.877779   -0.040076
C        5.192371    0.773887   -0.948560
H        5.831381    0.610061   -0.071942
H        5.792551    0.566233   -1.840397
H        4.911479    1.832345   -0.969077

33
Ni-L-t_083, G=-1152.117648 a.u.
C        2.247070   -0.859142   -0.011204
C        2.113892    0.550192    0.067203
C        3.350714    1.223167    0.299492
C        4.552496    0.535619    0.427496
C        4.616916   -0.857844    0.337277
C        3.432441   -1.562708    0.113234
H        3.353212    2.303344    0.379347
H        5.461558    1.105975    0.603324
H        5.558573   -1.387418    0.438408
H        3.428275   -2.645727    0.036182
N        0.907107    1.171698   -0.073630
C        0.908154    2.621349    0.018018
H        1.554823    3.082477   -0.746409
H       -0.100390    3.003834   -0.131194
H        1.258393    2.977483    1.001240
Cl       0.739908   -1.785136   -0.297600
Ni      -0.615261    0.126203   -0.322895
C       -2.813675    0.105248   -0.539506
C       -2.023934    1.365046   -0.368120
H       -3.267887    0.020250   -1.534820
H       -2.068519   -0.797236   -0.570240
H       -2.155570    1.892056    0.579179
H       -1.976322    2.037153   -1.225998
C       -3.818574   -0.267739    0.569587
H       -3.307591   -0.122748    1.532025
C       -4.252776   -1.736365    0.470090
H       -3.395530   -2.415785    0.553981
H       -4.958351   -1.991230    1.268637
H       -4.749654   -1.936850   -0.488101
C       -5.030187    0.674708    0.518028
H       -5.571286    0.564108   -0.430785
H       -5.731745    0.449608    1.329202
H       -4.728082    1.723266    0.612122

41
Ni-L-t_084, G=-826.419934 a.u.
C       -3.446218   -0.939228    0.306993
C       -2.164244   -0.446840    0.101688
C       -1.895372    0.942352   -0.030086
C       -3.017551    1.811416    0.059796
C       -4.298613    1.308514    0.266356
C       -4.534171   -0.063779    0.392722
H       -3.612625   -2.009957    0.401902
H       -2.872439    2.882143   -0.033423
H       -5.132350    2.004706    0.330161
H       -5.536634   -0.447833    0.553596
C       -0.321887    2.726508   -0.374490
H        0.750006    2.875371   -0.537139
H       -0.849125    3.179675   -1.232472
H       -0.603080    3.312007    0.518687
C       -0.811501   -2.122187    1.254085
H        0.081661   -2.744512    1.173123
H       -0.700632   -1.430931    2.091394
H       -1.684394   -2.762748    1.433275
N       -0.602930    1.314096   -0.229029
N       -0.983584   -1.336924    0.000556
C       -1.124878   -2.259950   -1.159896
H       -0.230482   -2.880650   -1.241181
H       -2.004577   -2.904491   -1.036625
H       -1.242832   -1.668121   -2.069296
Ni       0.578676   -0.174427   -0.276070
C        2.762340   -0.097082   -0.544355
C        2.049703   -1.398481   -0.368351
H        3.174224    0.037107   -1.552918
H        1.969515    0.778048   -0.529459
H        2.274887   -1.928700    0.561695
H        2.062821   -2.068559   -1.231270
C        3.785613    0.322270    0.531519
H        3.323631    0.129727    1.510526
C        4.124991    1.816776    0.446015
H        3.231614    2.439350    0.577295
H        4.846028    2.100973    1.220901
H        4.569263    2.064711   -0.526960
C        5.051018   -0.540499    0.416742
H        5.547342   -0.378206   -0.549099
H        5.768371   -0.286873    1.205769
H        4.817092   -1.607228    0.498374

35
Ni-L-t_085, G=-805.848066 a.u.
C        4.105061   -1.790898    0.059673
C        2.725681   -1.890782   -0.114522
C        1.717334   -0.906464   -0.129770
C        4.893962   -0.664606    0.272420
C        1.910407    0.554206    0.047709
C        4.446138    0.658525    0.359296
C        3.165583    1.186369    0.263423
H        4.637534   -2.740097    0.022225
H        2.324460   -2.889608   -0.268314
H        5.963316   -0.825513    0.382171
H        5.224549    1.401022    0.530206
O        0.500951   -1.285232   -0.314432
N        0.759056    1.232161   -0.017120
C        0.752563    2.677938    0.132143
H        1.357302    3.170616   -0.644195
H       -0.270393    3.040287    0.046431
H        1.146095    2.988841    1.111780
H        3.119674    2.264520    0.372339
Ni      -0.742245    0.155944   -0.306726
C       -2.930300   -0.014393   -0.551956
C       -2.245762    1.303269   -0.343970
H       -3.364986   -0.117637   -1.554479
H       -2.118735   -0.858324   -0.586902
H       -2.453840    1.797737    0.608921
H       -2.272230    1.999479   -1.185061
C       -3.919166   -0.492398    0.531170
H       -3.438230   -0.323736    1.505459
C       -4.225398   -1.990634    0.399256
H       -3.313696   -2.594839    0.481267
H       -4.917293   -2.320775    1.182505
H       -4.690969   -2.213337   -0.569854
C       -5.205635    0.344378    0.476540
H       -5.721188    0.204653   -0.482780
H       -5.898214    0.047106    1.272427
H       -4.994082    1.412847    0.591010

37
Ni-L-t_086, G=-807.009352 a.u.
C       -3.218566    1.560706    0.097586
C       -2.087550    0.772466   -0.003957
C       -2.106801   -0.646715    0.076822
C       -3.381526   -1.230171    0.274137
C       -4.529843   -0.441626    0.378007
C       -4.466919    0.946758    0.292292
H       -3.153671    2.641608    0.029340
H       -3.466820   -2.308515    0.344987
H       -5.489555   -0.930427    0.528751
H       -5.361849    1.555584    0.373281
C       -0.955811   -2.763325    0.040976
H        0.052272   -3.163534   -0.071497
H       -1.351313   -3.117215    1.008604
H       -1.583874   -3.209842   -0.748961
C       -0.623379    2.689959   -0.332245
H        0.442109    2.864292   -0.486031
H       -1.188269    3.061987   -1.194376
H       -0.955201    3.204340    0.576642
N       -0.922492   -1.319398   -0.040343
O       -0.790070    1.281772   -0.197374
Ni       0.547826   -0.223589   -0.283134
C        2.749753   -0.113245   -0.543138
C        1.998170   -1.404194   -0.391441
H        3.175596    0.017041   -1.546323
H        1.978686    0.763561   -0.517031
H        2.180668   -1.953287    0.535438
H        1.972027   -2.057342   -1.265301
C        3.779087    0.247979    0.546919
H        3.302671    0.055414    1.518771
C        4.173450    1.730077    0.488532
H        3.302017    2.383363    0.624327
H        4.897211    1.976484    1.273535
H        4.633742    1.978510   -0.476780
C        5.012922   -0.658460    0.425874
H        5.523256   -0.497700   -0.532856
H        5.731985   -0.446459    1.225339
H        4.739266   -1.717005    0.487116

41
Ni-L-t_087, G=-1113.062198 a.u.
C       -3.638534   -0.633487    0.317894
C       -2.303958   -0.275020    0.113387
C       -1.898494    1.094432   -0.027669
C       -2.941865    2.063573    0.052496
C       -4.261990    1.681791    0.256543
C       -4.635970    0.337289    0.392725
H       -3.904021   -1.685150    0.420038
H       -2.707419    3.117472   -0.045623
H       -5.025440    2.455524    0.311733
H       -5.673282    0.059434    0.551868
C       -0.224176    2.779732   -0.370779
H        0.853935    2.872017   -0.531956
H       -0.724451    3.258801   -1.230214
H       -0.474150    3.379121    0.521907
C       -0.910193   -2.476153    1.509602
H       -0.095700   -3.205435    1.453117
H       -0.752016   -1.840000    2.384685
H       -1.860843   -3.008253    1.625370
N       -0.579415    1.379060   -0.224497
C       -1.284010   -2.628935   -1.355741
H       -0.471049   -3.357766   -1.435419
H       -2.224232   -3.158592   -1.166699
H       -1.366103   -2.089206   -2.303075
P       -0.920304   -1.423128   -0.006238
Ni       0.696227   -0.056068   -0.294700
C        2.929623    0.031828   -0.557142
C        2.170384   -1.260690   -0.391549
H        3.368461    0.134092   -1.558263
H        2.184004    0.920373   -0.549558
H        2.388611   -1.803481    0.532946
H        2.189597   -1.928959   -1.255791
C        3.963675    0.387446    0.532155
H        3.479148    0.220992    1.505445
C        4.385576    1.861125    0.452979
H        3.525564    2.531494    0.572149
H        5.110832    2.106498    1.237334
H        4.855156    2.084507   -0.514072
C        5.182560   -0.541570    0.435935
H        5.702206   -0.403831   -0.521509
H        5.900178   -0.329675    1.237084
H        4.891363   -1.594740    0.510159

35
Ni-L-t_088, G=-1128.814231 a.u.
C        4.387027    1.034492    0.504782
C        5.039298   -0.203442    0.379910
C        4.427762   -1.416450    0.125364
C        3.052496    1.362309    0.363560
C        3.064158   -1.698169   -0.056369
C        1.890780    0.581526    0.042489
C        1.925034   -0.889521   -0.079553
H        5.032465    1.876726    0.749606
H        6.118571   -0.203564    0.509920
H        5.081651   -2.284897    0.070260
H        2.851304    2.412793    0.532148
H        2.842770   -2.751255   -0.213033
S        0.410679   -1.702946   -0.304972
N        0.705313    1.172718   -0.133231
C        0.631164    2.631940   -0.092092
H        1.356522    3.094168   -0.776022
H       -0.363881    2.946631   -0.393508
H        0.818653    3.024249    0.918869
Ni      -0.857345    0.136310   -0.351673
C       -3.040424    0.105576   -0.522452
C       -2.303730    1.391413   -0.396233
H       -3.510639   -0.029000   -1.504816
H       -2.257861   -0.786948   -0.558385
H       -2.439542    1.935286    0.541288
H       -2.304569    2.043322   -1.271615
C       -3.995909   -0.301265    0.617826
H       -3.472020   -0.104753    1.564047
C       -4.345091   -1.794793    0.562607
H       -3.446961   -2.419215    0.639922
H       -5.016113   -2.070867    1.383876
H       -4.851753   -2.046323   -0.378450
C       -5.261730    0.567557    0.575962
H       -5.816862    0.403860   -0.357085
H       -5.930734    0.320594    1.408346
H       -5.018411    1.633582    0.638855

37
Ni-L-t_089, G=-1130.000523 a.u.
C       -2.153090   -0.683405   -0.277009
C       -2.029282    0.725045   -0.073158
C       -3.208001    1.482130   -0.340162
C       -4.383578    0.871562   -0.760161
C       -4.470993   -0.512447   -0.952625
C       -3.334182   -1.282596   -0.713307
H       -3.189436    2.558993   -0.222809
H       -5.253647    1.495827   -0.952760
H       -5.392626   -0.974550   -1.291944
H       -3.354956   -2.358923   -0.868044
N       -0.850641    1.261526    0.358516
C       -0.818036    2.698142    0.567062
H       -1.609534    3.024482    1.260573
H        0.137441    2.986644    1.003732
H       -0.947578    3.270325   -0.368214
S       -0.703663   -1.680343    0.027129
C       -0.993807   -2.255969    1.753984
H       -1.858897   -2.922613    1.765981
H       -0.104425   -2.804584    2.076705
H       -1.165420   -1.399622    2.408296
Ni       0.660205    0.162397    0.341633
C        2.868193    0.106939    0.429875
C        2.095805    1.382248    0.519171
H        3.384618   -0.147072    1.364760
H        2.107627   -0.788547    0.362496
H        2.184151    2.063458   -0.329498
H        2.113393    1.898493    1.480194
C        3.791305   -0.092866   -0.789492
H        3.224322    0.217351   -1.678728
C        4.192897   -1.563911   -0.963553
H        3.314254   -2.206357   -1.100148
H        4.839271   -1.693542   -1.838859
H        4.745132   -1.928153   -0.087168
C        5.027934    0.809489   -0.666153
H        5.626360    0.534021    0.212220
H        5.669693    0.712961   -1.549339
H        4.746617    1.862935   -0.563681

37
Ni-L-t_090, G=-1191.784178 a.u.
C        2.159510   -0.991450   -0.022712
C        2.166577    0.399265    0.093342
C        3.407548    1.017103    0.302149
C        4.578276    0.266962    0.389908
C        4.535034   -1.122926    0.269994
C        3.315177   -1.762823    0.061196
H        3.466527    2.096104    0.397597
H        5.524556    0.772653    0.552089
H        5.444143   -1.711501    0.337618
H        3.256845   -2.841549   -0.035564
N        0.927264    1.202716   -0.000705
C        1.041940    2.152958   -1.159003
H        0.134668    2.753915   -1.214716
H        1.902242    2.818004   -1.032976
H        1.161741    1.582364   -2.081722
C        0.740581    1.977209    1.272911
H       -0.163320    2.580089    1.190808
H        0.642628    1.279741    2.106720
H        1.593099    2.638961    1.455621
Cl       0.624168   -1.841786   -0.290837
Ni      -0.689174    0.079596   -0.288128
C       -2.873013    0.061681   -0.544329
C       -2.114550    1.323763   -0.351292
H       -3.273723   -0.042911   -1.559598
H       -2.098306   -0.836359   -0.547493
H       -2.264106    1.839507    0.599353
H       -2.046917    2.000961   -1.203679
C       -3.898552   -0.351392    0.534748
H       -3.424112   -0.195573    1.514281
C       -4.283609   -1.831098    0.407636
H       -3.413431   -2.490167    0.521104
H       -5.008387   -2.107259    1.179661
H       -4.742798   -2.038909   -0.566672
C       -5.131701    0.560780    0.438421
H       -5.632318    0.443861   -0.530554
H       -5.854886    0.303210    1.218770
H       -4.868279    1.617319    0.558297

37
Ni-L-t_091, G=-831.423400 a.u.
C       -1.990534    1.081038   -0.096402
C       -2.163586   -0.284042    0.091653
C       -3.469165   -0.735502    0.319470
C       -4.529749    0.170687    0.350944
C       -4.306204    1.536542    0.156217
C       -3.013170    2.010137   -0.072963
H       -3.663649   -1.792031    0.472565
H       -5.536022   -0.194106    0.528585
H       -5.134978    2.236299    0.181684
H       -2.797865    3.061607   -0.228989
N       -0.994015   -1.180908    0.043320
C       -1.159131   -2.178178   -1.065567
H       -0.278701   -2.820883   -1.095347
H       -2.048079   -2.795925   -0.899290
H       -1.260296   -1.650032   -2.015204
C       -0.844181   -1.899861    1.351439
H        0.033816   -2.544465    1.300306
H       -0.717784   -1.170222    2.153061
H       -1.727200   -2.513923    1.557831
F       -0.694223    1.530484   -0.323863
Ni       0.598760   -0.069414   -0.296616
C        2.776996    0.031624   -0.570387
C        2.056275   -1.252315   -0.333225
H        3.176814    0.110799   -1.588263
H        1.977197    0.898110   -0.602309
H        2.230500   -1.736507    0.630338
H        2.007887   -1.958554   -1.163816
C        3.793154    0.505597    0.491779
H        3.324284    0.369859    1.477122
C        4.137504    1.990339    0.315130
H        3.249125    2.628300    0.406033
H        4.854080    2.312141    1.077110
H        4.591162    2.177807   -0.665854
C        5.050235   -0.375672    0.423409
H        5.547042   -0.276265   -0.549481
H        5.766629   -0.074046    1.194162
H        4.816193   -1.434734    0.577520

39
Ni-L-t_092, G=-845.495946 a.u.
C       -4.005871    2.002972    0.012921
C       -2.647236    2.046869   -0.150245
C       -1.658633    0.995529   -0.138936
C       -4.850946    0.882611    0.245527
C       -1.955604   -0.414532    0.064627
C       -4.481464   -0.433623    0.360357
C       -3.178648   -0.998098    0.276585
H       -4.513843    2.962693   -0.043317
H       -2.195556    3.020937   -0.319833
H       -5.910975    1.101836    0.342367
H       -5.278438   -1.150306    0.538736
O       -0.451495    1.340660   -0.320763
N       -0.748472   -1.278530    0.027175
C       -0.843247   -2.273161   -1.090145
H       -0.970622   -1.744299   -2.036530
H        0.082254   -2.848050   -1.119650
H       -1.684751   -2.959709   -0.940679
H       -3.167351   -2.077593    0.404258
C       -0.564091   -1.990214    1.333149
H        0.358875   -2.567823    1.284029
H       -0.489416   -1.256899    2.138270
H       -1.399212   -2.670514    1.536974
Ni       0.810960   -0.099602   -0.295068
C        2.982975    0.080777   -0.556742
C        2.326608   -1.236089   -0.326563
H        3.381800    0.188303   -1.572520
H        2.142148    0.914685   -0.586470
H        2.538580   -1.714611    0.633074
H        2.339031   -1.942638   -1.158966
C        3.971724    0.605334    0.506997
H        3.511227    0.438493    1.491642
C        4.233979    2.108129    0.340974
H        3.310841    2.694145    0.432402
H        4.930810    2.465438    1.105875
H        4.677884    2.325810   -0.638455
C        5.276695   -0.202585    0.436512
H        5.767721   -0.069519   -0.535503
H        5.975317    0.133222    1.209841
H        5.100611   -1.273849    0.582121

37
Ni-L-t_093, G=-807.034697 a.u.
C       -4.178665    1.646708    0.138158
C       -2.868460    2.046650   -0.097979
C       -1.819002    1.097750   -0.125572
C       -2.166718   -0.255090    0.095628
C       -3.481518   -0.653748    0.331661
C       -4.500415    0.299417    0.354633
H       -4.967674    2.395252    0.154648
H       -2.616988    3.089839   -0.266238
H       -3.719995   -1.702039    0.498006
H       -5.526979   -0.002931    0.538032
O       -0.563629    1.428822   -0.345445
N       -1.029962   -1.205057    0.054770
C       -0.878942   -1.910701    1.356914
H       -1.772273   -2.508530    1.579012
H       -0.007089   -2.566652    1.313611
H       -0.741029   -1.171273    2.147678
C       -1.206963   -2.198296   -1.040492
H       -2.107421   -2.803042   -0.872018
H       -1.308190   -1.667132   -1.988481
H       -0.333795   -2.852927   -1.079565
Ni       0.540458   -0.088702   -0.300879
C        2.726311    0.022942   -0.579148
C        2.028216   -1.280814   -0.329332
H        3.152163    0.094431   -1.588318
H        1.928351    0.880640   -0.632402
H        2.259993   -1.755651    0.628803
H        2.051157   -1.998783   -1.152986
C        3.730035    0.519676    0.482189
H        3.257707    0.378598    1.465232
C        4.044656    2.012269    0.311192
H        3.137903    2.624131    0.388375
H        4.747450    2.355408    1.078949
H        4.501421    2.208306   -0.667776
C        5.009771   -0.327840    0.435187
H        5.516871   -0.214413   -0.532018
H        5.712048   -0.016367    1.216978
H        4.792467   -1.391946    0.577032

41
Ni-L-t_094, G=-846.689478 a.u.
C       -3.083353    1.771288    0.070847
C       -1.986635    0.915699   -0.013938
C       -2.142027   -0.471407    0.096881
C       -3.420539   -0.995610    0.295567
C       -4.526360   -0.149599    0.382475
C       -4.354508    1.228921    0.269932
H       -2.964191    2.844338   -0.014727
H       -3.562434   -2.067921    0.383300
H       -5.514717   -0.569352    0.536946
H       -5.209213    1.894430    0.336202
C       -1.086089   -2.268097   -1.168112
H       -0.191889   -2.888346   -1.234487
H       -1.961804   -2.913964   -1.043483
H       -1.197797   -1.686207   -2.084648
C       -0.443384    2.775718   -0.357954
H        0.629333    2.884820   -0.507578
H       -0.983596    3.156042   -1.228880
H       -0.750187    3.302624    0.549317
N       -0.947746   -1.335527   -0.002597
C       -0.779472   -2.126373    1.259523
H       -1.648490   -2.770595    1.430645
H        0.112469   -2.747332    1.172959
H       -0.669743   -1.441803    2.102384
O       -0.682844    1.358890   -0.209868
Ni       0.613446   -0.167315   -0.271271
C        2.800674   -0.078602   -0.542419
C        2.066851   -1.364250   -0.373509
H        3.192164    0.059169   -1.557325
H        2.005475    0.796546   -0.510417
H        2.248875   -1.901404    0.560094
H        2.023720   -2.025010   -1.240829
C        3.833138    0.322451    0.533299
H        3.376013    0.129755    1.514541
C        4.190243    1.812053    0.445542
H        3.309421    2.451010    0.592783
H        4.921298    2.080639    1.214458
H        4.629777    2.058103   -0.529028
C        5.082582   -0.561608    0.395883
H        5.569568   -0.405142   -0.574546
H        5.810047   -0.315660    1.176121
H        4.839654   -1.625871    0.484791

45
Ni-L-t_095, G=-1152.747517 a.u.
C       -1.996019   -0.974751   -0.015114
C       -2.266035    0.400030   -0.116952
C       -3.588254    0.834627   -0.298742
C       -4.630935   -0.084869   -0.378504
C       -4.355768   -1.450662   -0.276594
C       -3.046382   -1.895024   -0.096013
H       -3.805075    1.896577   -0.378361
H       -5.650841    0.259104   -0.519027
H       -5.162345   -2.174829   -0.337705
H       -2.855479   -2.960737   -0.019556
N       -0.603406   -1.437540    0.175876
P       -0.839492    1.534788   -0.001421
C       -0.481784   -2.193919    1.459846
H       -1.113843   -3.089664    1.462770
H        0.558278   -2.501016    1.595368
H       -0.777816   -1.547807    2.288841
C       -0.188003   -2.308029   -0.966260
H        0.852319   -2.610882   -0.823367
H       -0.808283   -3.209507   -1.033974
H       -0.275202   -1.746382   -1.898593
C       -1.205860    2.718366    1.359154
H       -0.385643    3.438151    1.441090
H       -2.136553    3.262828    1.169173
H       -1.293312    2.180542    2.307025
C       -0.852416    2.566844   -1.524982
H       -1.794993    3.115226   -1.622713
H       -0.028349    3.285544   -1.480424
H       -0.714682    1.933172   -2.405224
Ni       0.738469    0.117566    0.267748
C        2.962862    0.035047    0.555368
C        2.196376    1.317451    0.394200
H        3.369343   -0.079640    1.567469
H        2.216027   -0.860616    0.517169
H        2.393087    1.869217   -0.528113
H        2.166554    1.974490    1.265025
C        4.020394   -0.301365   -0.519539
H        3.553942   -0.133586   -1.501651
C        4.459288   -1.769260   -0.434786
H        3.614405   -2.456349   -0.576281
H        5.201804   -1.998666   -1.205752
H        4.914241   -1.990686    0.538720
C        5.222225    0.646051   -0.386329
H        5.718810    0.513836    0.583014
H        5.960578    0.441132   -1.168473
H        4.923970    1.696444   -0.471726

39
Ni-L-t_096, G=-1168.454841 a.u.
C       -4.342638    1.651478    0.149748
C       -2.997036    1.868909   -0.027290
C       -1.870961    0.976535   -0.080423
C       -5.035053    0.429742    0.337104
C       -1.969977   -0.455729    0.058241
C       -4.482874   -0.826814    0.381148
C       -3.119002   -1.194722    0.254467
H       -4.960744    2.545805    0.144034
H       -2.712360    2.910345   -0.152311
H       -6.112946    0.499943    0.456860
H       -5.167095   -1.657359    0.532058
N       -0.698177   -1.232496   -0.022815
C       -0.755221   -2.176118   -1.190299
H       -0.892172   -1.601773   -2.108613
H        0.186726   -2.720001   -1.241512
H       -1.573669   -2.897210   -1.087035
H       -2.969823   -2.267540    0.328538
C       -0.482794   -1.995270    1.252677
H        0.456638   -2.539980    1.174298
H       -0.425130   -1.291469    2.085283
H       -1.290153   -2.712198    1.438040
S       -0.362795    1.735778   -0.326302
Ni       0.918870   -0.091457   -0.298022
C        3.095816   -0.052403   -0.524532
C        2.386056   -1.334460   -0.331226
H        3.504820    0.067540   -1.534791
H        2.283891    0.831530   -0.550268
H        2.549446   -1.837038    0.624455
H        2.362157   -2.020255   -1.179352
C        4.082853    0.422030    0.563929
H        3.603186    0.248313    1.537921
C        4.393520    1.919014    0.433633
H        3.488637    2.532037    0.529348
H        5.092261    2.236910    1.213906
H        4.855412    2.144140   -0.535738
C        5.363748   -0.424203    0.493219
H        5.871419   -0.287552   -0.469653
H        6.061649   -0.124270    1.281772
H        5.152816   -1.492034    0.615554

37
Ni-L-t_097, G=-1130.011323 a.u.
C       -2.064300    1.032972   -0.043971
C       -2.179054   -0.360100    0.099825
C       -3.422664   -0.959749    0.326230
C       -4.576581   -0.184732    0.417177
C       -4.478474    1.203692    0.278205
C       -3.244007    1.799917    0.051242
H       -3.501294   -2.038228    0.432933
H       -5.537276   -0.659359    0.593679
H       -5.369690    1.822355    0.346953
H       -3.167231    2.877693   -0.057822
N       -0.955145   -1.197423    0.001563
C       -1.083172   -2.137494   -1.151114
H       -0.179269   -2.743978   -1.222214
H       -1.951861   -2.795479   -1.024903
H       -1.205821   -1.556182   -2.066771
C       -0.766663   -1.966346    1.266581
H        0.134073   -2.575682    1.185193
H       -0.657586   -1.262176    2.093439
H       -1.626585   -2.618441    1.462348
S       -0.508098    1.807558   -0.336619
Ni       0.661839   -0.100113   -0.301712
C        2.832945   -0.095008   -0.546033
C        2.109014   -1.376788   -0.338273
H        3.261782    0.002712   -1.551329
H        2.047724    0.800177   -0.588249
H        2.296096   -1.876931    0.615235
H        2.098294   -2.070985   -1.180767
C        3.828026    0.366265    0.538956
H        3.343822    0.202592    1.512297
C        4.156749    1.860018    0.411467
H        3.255064    2.477181    0.501687
H        4.857617    2.173941    1.193177
H        4.621836    2.079426   -0.558587
C        5.100779   -0.491577    0.480635
H        5.616839   -0.359341   -0.479349
H        5.798979   -0.204676    1.275307
H        4.873016   -1.556854    0.595084

41
Ni-L-t_098, G=-1169.674403 a.u.
C        2.115328    0.805920   -0.254586
C        2.124910   -0.588065   -0.114640
C        3.346719   -1.265957   -0.208344
C        4.531665   -0.567138   -0.431533
C        4.514266    0.821211   -0.578247
C        3.304364    1.504754   -0.500338
H        3.385994   -2.345525   -0.108905
H        5.467739   -1.112490   -0.499074
H        5.434096    1.366370   -0.764158
H        3.274222    2.581619   -0.636558
N        0.867033   -1.342318    0.107661
C        0.970907   -2.130127    1.379720
H        0.049749   -2.693751    1.523527
H        1.812364   -2.829419    1.341437
H        1.114507   -1.444622    2.216960
C        0.647227   -2.278323   -1.045714
H       -0.266868   -2.845638   -0.873112
H        0.550947   -1.698805   -1.965750
H        1.486064   -2.974789   -1.147563
S        0.568274    1.709160   -0.182802
C        0.708222    2.587150    1.430971
H        1.539342    3.292985    1.380852
H       -0.225019    3.138820    1.568298
H        0.854147    1.882208    2.250724
Ni      -0.716051   -0.140594    0.227938
C       -2.896059   -0.072264    0.502332
C       -2.156707   -1.354091    0.549075
H       -3.295602    0.229464    1.478105
H       -2.103857    0.809125    0.342005
H       -2.325932   -2.042419   -0.281010
H       -2.089557   -1.853438    1.516287
C       -3.911608    0.154318   -0.638667
H       -3.441182   -0.194211   -1.569282
C       -4.263154    1.639430   -0.796880
H       -3.377889    2.244549   -1.030709
H       -4.981974    1.780843   -1.609947
H       -4.717447    2.038645    0.118584
C       -5.166342   -0.694385   -0.379216
H       -5.664875   -0.385165    0.547773
H       -5.882858   -0.572802   -1.197962
H       -4.926709   -1.759847   -0.295180

31
Ni-L-t_099, G=-1171.174326 a.u.
C       -4.068537    1.842057   -0.025594
C       -4.966444    0.767243    0.218215
C       -4.666263   -0.565367    0.365014
C       -2.705428    1.834517   -0.174676
C       -3.392254   -1.189027    0.308904
C       -1.752650    0.752150   -0.133853
C       -2.163738   -0.622631    0.096892
H       -4.535129    2.820774   -0.106417
H       -6.015443    1.039797    0.296806
H       -5.497092   -1.240957    0.547568
H       -2.218373    2.788911   -0.357336
H       -3.398944   -2.266381    0.455005
O       -0.532118    1.040163   -0.307755
Cl      -0.788568   -1.763963    0.098948
Ni       0.874388   -0.283769   -0.291560
C        3.032500   -0.040735   -0.547250
C        2.434379   -1.371964   -0.319395
H        3.427007    0.088497   -1.562089
H        2.139289    0.758927   -0.595094
H        2.611796   -1.841571    0.650342
H        2.417428   -2.075812   -1.152768
C        3.970872    0.545236    0.529065
H        3.507135    0.353030    1.507031
C        4.147025    2.059919    0.360061
H        3.190695    2.592025    0.439110
H        4.812277    2.457751    1.132679
H        4.590272    2.300491   -0.614173
C        5.320681   -0.187829    0.475085
H        5.814214   -0.031433   -0.491993
H        5.989046    0.192645    1.254211
H        5.204713   -1.266509    0.625931

31
Ni-L-t_100, G=-810.808501 a.u.
C       -4.223681    1.502724    0.049514
C       -4.965698    0.311135    0.284276
C       -4.498759   -0.977632    0.393709
C       -2.874526    1.690684   -0.128051
C       -3.155839   -1.427789    0.297675
C       -1.802332    0.734253   -0.129917
C       -2.045219   -0.675224    0.076202
H       -4.822593    2.409026    0.003287
H       -6.038887    0.444661    0.389508
H       -5.234092   -1.755892    0.575459
H       -2.523985    2.705660   -0.296416
H       -2.980098   -2.494779    0.412359
O       -0.609860    1.122427   -0.316008
F       -0.852708   -1.393107    0.030844
Ni       0.779085   -0.234753   -0.309542
C        2.947077   -0.177419   -0.541298
C        2.237314   -1.447267   -0.322686
H        3.353601   -0.068555   -1.553711
H        2.105576    0.696596   -0.597692
H        2.348264   -1.929453    0.651099
H        2.153387   -2.144911   -1.157685
C        3.908577    0.344536    0.545871
H        3.422673    0.181471    1.518185
C        4.189563    1.844032    0.382866
H        3.271689    2.440779    0.455867
H        4.873582    2.192707    1.162699
H        4.657145    2.056308   -0.586501
C        5.205361   -0.480300    0.502208
H        5.718219   -0.356469   -0.459439
H        5.890042   -0.147440    1.288888
H        5.013319   -1.548485    0.649531

35
Ni-L-t_101, G=-826.079075 a.u.
C        4.083253   -1.831070    0.041459
C        4.899214   -0.693319    0.256327
C        4.495893    0.618014    0.351585
C        2.721395   -1.913096   -0.122112
C        3.189739    1.162476    0.262004
C        1.713225   -0.895326   -0.127627
C        1.989598    0.527002    0.057092
H        4.611701   -2.780413   -0.000708
H        5.964176   -0.883071    0.356677
H        5.277720    1.353693    0.519402
H        2.295617   -2.900950   -0.277107
H        3.154844    2.240161    0.374287
O        0.804390    1.245318   -0.000024
O        0.505881   -1.250692   -0.304130
C        0.811960    2.689976    0.148317
H        1.203840    2.955882    1.133036
H        1.407403    3.137882   -0.650928
H       -0.226602    2.995025    0.060930
Ni      -0.803292    0.151814   -0.306076
C       -2.968912    0.018263   -0.547054
C       -2.298965    1.321171   -0.345261
H       -3.368491   -0.112921   -1.559539
H       -2.117653   -0.829017   -0.575311
H       -2.467453    1.815725    0.614691
H       -2.272121    2.008928   -1.192905
C       -3.937858   -0.498720    0.537140
H       -3.467501   -0.309865    1.512649
C       -4.189408   -2.006087    0.399256
H       -3.261279   -2.583653    0.493101
H       -4.875865   -2.353813    1.177553
H       -4.641493   -2.244692   -0.571415
C       -5.249339    0.299440    0.463790
H       -5.748543    0.146936   -0.501024
H       -5.937333   -0.030027    1.249101
H       -5.079717    1.374022    0.591388

33
Ni-L-t_102, G=-1053.534870 a.u.
C        4.194572   -1.830159    0.134173
C        2.882301   -2.150809   -0.060930
C        1.892903   -1.109229   -0.094695
C        2.357277    0.296399    0.088743
C        3.752413    0.566846    0.290179
C        4.639580   -0.467459    0.311805
H        4.939423   -2.620566    0.157826
H        2.546521   -3.173367   -0.195010
H        4.092219    1.588344    0.427857
H        5.697130   -0.278095    0.464029
O        0.664298   -1.363874   -0.273224
C        1.473464    3.123455    0.238370
H        2.527734    3.305812    0.015301
H        0.850633    3.732273   -0.424176
H        1.264426    3.423052    1.272534
P        1.033613    1.364298    0.015089
Ni      -0.654580    0.096355   -0.308529
C       -2.861842   -0.063870   -0.579099
C       -2.156997    1.241136   -0.388486
H       -3.287844   -0.159033   -1.585173
H       -2.072164   -0.926897   -0.613048
H       -2.330064    1.757794    0.557978
H       -2.117638    1.919873   -1.241963
C       -3.855961   -0.506732    0.519576
H       -3.361586   -0.351311    1.489707
C       -4.206590   -1.994254    0.384616
H       -3.316943   -2.631167    0.465535
H       -4.904063   -2.297574    1.171644
H       -4.686024   -2.201467   -0.580045
C       -5.113153    0.374476    0.465322
H       -5.634137    0.255101   -0.492630
H       -5.810519    0.090395    1.259930
H       -4.875254    1.436602    0.590539

39
Ni-L-t_103, G=-1132.137445 a.u.
C        3.904686   -2.329000    0.003550
C        2.546683   -2.255867   -0.147403
C        1.658788   -1.113655   -0.130000
C        4.853828   -1.289513    0.224753
C        2.094025    0.265602    0.067098
C        4.617751    0.056769    0.340094
C        3.369139    0.737939    0.266517
H        4.325845   -3.329958   -0.053538
H        2.011124   -3.187918   -0.309060
H        5.888535   -1.611204    0.311440
H        5.482763    0.692773    0.508609
O        0.423426   -1.363202   -0.300870
C        1.047515    2.681082   -1.276716
H        1.127569    2.187695   -2.249188
H        0.231712    3.409227   -1.325893
H        1.980174    3.212533   -1.061100
H        3.459664    1.816288    0.391612
C        0.713165    2.377494    1.605289
H       -0.108661    3.100431    1.616589
H        0.581292    1.693230    2.447847
H        1.658040    2.918392    1.721217
P        0.648961    1.439827    0.022681
Ni      -0.926490    0.022430   -0.313755
C       -3.129523   -0.233575   -0.580828
C       -2.473255    1.102509   -0.374436
H       -3.556755   -0.332107   -1.586083
H       -2.312582   -1.062767   -0.616004
H       -2.697755    1.599849    0.572225
H       -2.501533    1.794344   -1.218299
C       -4.116201   -0.715353    0.506154
H       -3.634402   -0.549591    1.481169
C       -4.416238   -2.213392    0.363173
H       -3.504911   -2.819043    0.444491
H       -5.107416   -2.546663    1.144115
H       -4.882153   -2.431768   -0.605881
C       -5.404418    0.119430    0.452849
H       -5.917779   -0.015437   -0.507416
H       -6.094903   -0.189811    1.244483
H       -5.203656    1.188852    0.579994

29
Ni-L-t_104, G=-1070.483156 a.u.
C       -2.023165    0.859763   -0.098763
C       -2.333683   -0.599699    0.126772
C       -3.686636   -0.997444    0.339060
C       -4.667568   -0.045440    0.333706
C       -4.377421    1.362174    0.118033
C       -3.111857    1.810625   -0.090750
H       -3.915095   -2.045724    0.501081
H       -5.700895   -0.337504    0.494595
H       -5.207163    2.062561    0.126741
H       -2.874474    2.856209   -0.254090
O       -0.834763    1.200360   -0.285023
S       -1.037950   -1.659199    0.111453
Ni       0.550389   -0.200575   -0.283151
C        2.748060   -0.051448   -0.572937
C        2.053529   -1.346793   -0.330004
H        3.160395    0.018176   -1.586714
H        1.939924    0.803861   -0.630394
H        2.213309   -1.826166    0.638318
H        1.987804   -2.056286   -1.156568
C        3.740544    0.447440    0.501935
H        3.255068    0.319750    1.480343
C        4.069438    1.933497    0.309767
H        3.171955    2.561465    0.374571
H        4.768021    2.274415    1.080075
H        4.539321    2.111967   -0.665211
C        5.008986   -0.419170    0.469136
H        5.521072   -0.328644   -0.496649
H        5.707929   -0.096082    1.247169
H        4.785872   -1.478639    0.636155

31
Ni-L-t_105, G=-1109.428534 a.u.
C       -4.100511    1.798320   -0.003273
C       -4.969345    0.724599    0.244883
C       -4.619828   -0.610866    0.385055
C       -2.727246    1.801797   -0.165660
C       -3.355285   -1.211941    0.317621
C       -1.769382    0.745268   -0.135222
C       -2.085285   -0.672594    0.094313
H       -4.573863    2.775500   -0.080219
H       -6.025151    0.967056    0.336384
H       -5.440300   -1.300073    0.575361
H       -2.259791    2.765742   -0.351866
H       -3.356464   -2.290243    0.464187
O       -0.546905    1.072363   -0.324052
S       -0.723831   -1.760102    0.080448
Ni       0.804358   -0.277715   -0.300484
C        3.003291    0.001778   -0.560249
C        2.368714   -1.340325   -0.327596
H        3.450490    0.091102   -1.558843
H        2.167343    0.809859   -0.626264
H        2.592427   -1.811647    0.632175
H        2.412872   -2.049162   -1.155992
C        3.962856    0.529694    0.526066
H        3.472635    0.368174    1.496993
C        4.227388    2.032992    0.365674
H        3.297543    2.612076    0.422872
H        4.899071    2.400241    1.150052
H        4.699030    2.248517   -0.602147
C        5.274505   -0.268724    0.509590
H        5.801177   -0.133246   -0.444297
H        5.944845    0.065377    1.309955
H        5.093419   -1.340520    0.643235

35
Ni-L-t_106, G=-1149.069484 a.u.
C       -3.967477   -2.064842    0.224446
C       -4.863283   -1.087131   -0.293647
C       -4.573864    0.194834   -0.689636
C       -2.617521   -1.988910    0.440977
C       -3.314162    0.854190   -0.675704
C       -1.683621   -0.908723    0.216275
C       -2.080497    0.407835   -0.266730
H       -4.425482   -3.016969    0.481418
H       -5.899754   -1.401670   -0.383758
H       -5.400752    0.791174   -1.065431
H       -2.126423   -2.870910    0.844104
H       -3.340318    1.874636   -1.053578
O       -0.464136   -1.149329    0.468725
S       -0.695909    1.579377   -0.419651
C       -1.000107    2.695124    1.017456
H       -1.049461    2.128843    1.948090
H       -0.157476    3.389580    1.043365
H       -1.924350    3.250677    0.847399
Ni       0.892537    0.200965    0.222632
C        3.069137   -0.015975    0.485584
C        2.447724    1.273461    0.072866
H        3.502841    0.025683    1.491934
H        2.209707   -0.803320    0.674637
H        2.632091    1.600276   -0.952439
H        2.478528    2.094021    0.792289
C        4.004317   -0.725366   -0.518042
H        3.509354   -0.699964   -1.499619
C        4.237216   -2.190907   -0.128074
H        3.297486   -2.756359   -0.094429
H        4.894705   -2.682984   -0.851794
H        4.714158   -2.266770    0.857076
C        5.329491    0.045203   -0.620535
H        5.854920    0.050937    0.342567
H        5.989128   -0.427393   -1.355586
H        5.173592    1.085317   -0.926743

29
Ni-L-t_107, G=-1132.727658 a.u.
C       -2.331764    0.648934    0.010895
C       -2.075047   -0.737982    0.061169
C       -3.219184   -1.550296    0.261005
C       -4.486606   -0.997657    0.394357
C       -4.687017    0.388356    0.336702
C       -3.588982    1.225064    0.141416
H       -3.062976   -2.624012    0.305505
H       -5.337219   -1.657429    0.546253
H       -5.680389    0.813010    0.441675
H       -3.704067    2.303417    0.090973
O       -0.878778   -1.276648   -0.064045
Cl      -0.900469    1.698243   -0.241888
Ni       0.560574   -0.171774   -0.316179
C        2.745354   -0.225559   -0.554947
C        1.918740   -1.458803   -0.404696
H        3.193374   -0.127817   -1.551859
H        2.022550    0.706866   -0.564414
H        2.009626   -2.008239    0.533345
H        1.804175   -2.104298   -1.275160
C        3.761603    0.100321    0.558106
H        3.249057   -0.050010    1.518763
C        4.234698    1.558416    0.485287
H        3.396496    2.259287    0.584504
H        4.948332    1.778431    1.286874
H        4.735061    1.763850   -0.469974
C        4.946416   -0.874261    0.483887
H        5.487496   -0.760703   -0.464508
H        5.655992   -0.683395    1.296758
H        4.615375   -1.915445    0.559637

29
Ni-L-t_108, G=-772.360797 a.u.
C       -2.193029    0.738254   -0.074990
C       -2.126138   -0.652452    0.097251
C       -3.363469   -1.282994    0.348360
C       -4.541452   -0.539110    0.411941
C       -4.543745    0.848999    0.231046
C       -3.334714    1.508010   -0.019988
H       -3.366096   -2.359715    0.489084
H       -5.478735   -1.054025    0.606926
H       -5.468406    1.414754    0.283243
H       -3.278367    2.581977   -0.168157
O       -0.977013   -1.310833    0.025798
F       -0.950396    1.352718   -0.325534
Ni       0.444105   -0.210574   -0.306890
C        2.632655   -0.147342   -0.561694
C        1.867113   -1.413576   -0.324205
H        3.075561   -0.097978   -1.564490
H        1.867409    0.737983   -0.627693
H        2.003018   -1.897544    0.644466
H        1.795893   -2.122209   -1.149611
C        3.636947    0.295815    0.521062
H        3.134587    0.187088    1.492764
C        4.043272    1.765694    0.348841
H        3.174118    2.432948    0.404540
H        4.747561    2.071152    1.130496
H        4.532060    1.929130   -0.620413
C        4.864349   -0.627317    0.505038
H        5.397820   -0.551821   -0.451429
H        5.566239   -0.352076    1.300192
H        4.581330   -1.675260    0.650454

33
Ni-L-t_109, G=-787.613200 a.u.
C        2.961005   -1.890610   -0.074343
C        1.887250   -0.980693   -0.113893
C        2.212294    0.381416    0.093272
C        3.498342    0.840983    0.324407
C        4.543605   -0.093591    0.356620
C        4.264248   -1.446986    0.157553
H        2.741994   -2.942897   -0.230310
H        3.704457    1.895351    0.478168
H        5.559774    0.243848    0.535865
H        5.074294   -2.171801    0.182387
O        0.631887   -1.329439   -0.329138
O        1.063476    1.207508    0.036852
C        1.218308    2.618968    0.190278
H        0.223131    3.049624    0.101065
H        1.641022    2.843978    1.175315
H        1.873219    3.011116   -0.595233
Ni      -0.511960    0.158824   -0.307868
C       -2.678961    0.062147   -0.566513
C       -1.992252    1.365211   -0.343279
H       -3.106367   -0.037101   -1.572262
H       -1.860831   -0.797040   -0.621248
H       -2.190776    1.851787    0.615470
H       -1.990073    2.066392   -1.180626
C       -3.656322   -0.443925    0.513920
H       -3.176098   -0.275982    1.488433
C       -3.937247   -1.945772    0.368240
H       -3.016050   -2.535416    0.446471
H       -4.624045   -2.291915    1.148684
H       -4.399389   -2.167719   -0.602555
C       -4.955292    0.374263    0.465921
H       -5.468512    0.236034   -0.494673
H       -5.642439    0.056821    1.258424
H       -4.761210    1.444812    0.592115

37
Ni-L-t_110, G=-1093.676895 a.u.
C        4.088026   -2.050182    0.122500
C        2.740885   -2.303209   -0.090511
C        1.799588   -1.241212   -0.110255
C        2.303606    0.078179    0.096827
C        3.670287    0.313757    0.310627
C        4.571298   -0.744975    0.325246
H        4.787075   -2.883864    0.132588
H        2.374580   -3.313782   -0.246546
H        4.029316    1.330310    0.466089
H        5.629851   -0.567848    0.490374
O        0.519319   -1.467529   -0.311380
C        1.024871    2.281971    1.611239
H        1.999290    2.762750    1.751682
H        0.245844    3.050931    1.593834
H        0.836523    1.610691    2.453427
C        1.407716    2.567321   -1.241024
H        2.371701    3.041177   -1.025209
H        1.464333    2.077365   -2.216791
H        0.630722    3.337578   -1.279151
P        0.985711    1.310536    0.042751
Ni      -0.670685   -0.000715   -0.316008
C       -2.908123   -0.154321   -0.599108
C       -2.175952    1.150735   -0.377452
H       -3.355723   -0.213945   -1.599898
H       -2.148128   -1.021457   -0.642855
H       -2.409309    1.652384    0.566478
H       -2.204281    1.852965   -1.214307
C       -3.924595   -0.580520    0.481438
H       -3.434573   -0.448024    1.457386
C       -4.312156   -2.058763    0.337978
H       -3.434474   -2.711944    0.413995
H       -5.021332   -2.357549    1.118530
H       -4.789045   -2.247541   -0.632848
C       -5.164737    0.323851    0.438622
H       -5.690480    0.217673   -0.519509
H       -5.869546    0.059199    1.235421
H       -4.897678    1.379356    0.558532

31
Ni-L-t_111, G=-1109.421630 a.u.
C       -4.519280    1.043340    0.236702
C       -5.024826   -0.244216    0.366604
C       -4.288791   -1.435676    0.343797
C       -3.198073    1.468394    0.056617
C       -2.925787   -1.625765    0.192098
C       -1.993130    0.758984   -0.048185
C       -1.855996   -0.703482    0.014568
H       -5.251496    1.847426    0.280062
H       -6.099669   -0.338684    0.499448
H       -4.868239   -2.349443    0.462258
H       -3.074866    2.546508   -0.016631
H       -2.573082   -2.654187    0.206027
O       -0.686891   -1.226137   -0.096834
S       -0.530146    1.660106   -0.271513
Ni       0.813759   -0.158174   -0.331491
C        2.982359   -0.261803   -0.538227
C        2.173381   -1.495003   -0.404171
H        3.437759   -0.142521   -1.529358
H        2.244461    0.684176   -0.555278
H        2.252116   -2.044014    0.535501
H        2.074340   -2.137638   -1.278838
C        3.975034    0.088138    0.588574
H        3.454806   -0.082032    1.541723
C        4.408042    1.559420    0.531516
H        3.548731    2.234500    0.623998
H        5.105761    1.793583    1.343357
H        4.914394    1.784762   -0.416267
C        5.187772   -0.852229    0.524390
H        5.736283   -0.718801   -0.417284
H        5.882931   -0.645701    1.346216
H        4.883770   -1.902277    0.590023

33
Ni-L-t_112, G=-1110.613008 a.u.
C       -2.297938    0.232707   -0.310748
C       -1.843002   -1.013491    0.199669
C       -2.826859   -2.024305    0.352848
C       -4.149649   -1.791523    0.002466
C       -4.567080   -0.554920   -0.517560
C       -3.627383    0.458441   -0.680986
H       -2.508416   -2.985095    0.746746
H       -4.877503   -2.590031    0.128267
H       -5.603726   -0.392870   -0.796392
H       -3.918649    1.421832   -1.093794
O       -0.584355   -1.220772    0.508661
S       -1.028665    1.486480   -0.500092
C       -1.330535    2.574011    0.957251
H       -0.514954    3.299980    1.000597
H       -2.280346    3.094003    0.812844
H       -1.359966    1.981112    1.872506
Ni       0.613259    0.198734    0.197478
C        2.804543    0.068100    0.504778
C        2.138626    1.321729    0.021453
H        3.245199    0.178369    1.504003
H        1.986249   -0.738118    0.727427
H        2.357507    1.608981   -1.009803
H        2.167410    2.176905    0.700926
C        3.778516   -0.641977   -0.458516
H        3.291266   -0.676996   -1.443592
C        4.063961   -2.082556   -0.012700
H        3.143132   -2.675851    0.038643
H        4.745600   -2.581064   -0.711098
H        4.533622   -2.101656    0.979537
C        5.076675    0.167768   -0.589924
H        5.598562    0.226741    0.374275
H        5.757708   -0.303008   -1.308109
H        4.880283    1.190801   -0.928360

33
Ni-L-t_113, G=-1172.362489 a.u.
C        4.473288    0.430141    0.787838
C        3.316676    1.169662    0.527321
C        2.165572    0.516892    0.086420
C        2.198713   -0.871253   -0.074228
C        3.343262   -1.614524    0.182372
C        4.492972   -0.952648    0.616213
H        5.361780    0.950196    1.130608
H        3.326147    2.242130    0.675468
H        3.332328   -2.690466    0.044862
H        5.393784   -1.521440    0.820215
O        0.972184    1.186429   -0.204855
C        1.026693    2.638711   -0.272181
H        0.067582    2.958885   -0.667644
H        1.181405    3.048290    0.728602
H        1.831160    2.934900   -0.948339
Cl       0.733715   -1.711342   -0.620360
Ni      -0.675303    0.155556   -0.434084
C       -2.862283    0.182534   -0.453635
C       -2.076502    1.419730   -0.275496
H       -3.380769    0.136837   -1.418744
H       -2.083697   -0.715242   -0.628656
H       -2.078255    1.880698    0.714283
H       -2.063515    2.133964   -1.100657
C       -3.734890   -0.321402    0.715339
H       -3.141810   -0.219434    1.635120
C       -4.117365   -1.796678    0.538441
H       -3.233255   -2.445609    0.499331
H       -4.736282   -2.134463    1.375143
H       -4.693586   -1.949717   -0.382274
C       -4.979414    0.573700    0.832615
H       -5.596511    0.510692   -0.071914
H       -5.595718    0.251800    1.677949
H       -4.713263    1.624610    0.989850

33
Ni-L-t_114, G=-811.998366 a.u.
C        4.579387    0.062492    0.352132
C        3.485949    0.936080    0.306352
C        2.215585    0.411157    0.085524
C        2.082870   -0.964094   -0.081427
C        3.141196   -1.845076   -0.041035
C        4.415757   -1.311854    0.181453
H        5.568848    0.472901    0.524222
H        3.638391    1.999852    0.441801
H        2.970843   -2.907317   -0.179224
H        5.273096   -1.975000    0.219596
O        1.034640    1.154868    0.014905
F        0.791704   -1.438016   -0.300581
C        1.133251    2.595735    0.165792
H        0.120543    2.978135    0.072969
H        1.539147    2.828931    1.152778
H        1.767057    2.999716   -0.626940
Ni      -0.576508    0.114361   -0.306063
C       -2.746936    0.052301   -0.557707
C       -2.016799    1.324267   -0.347778
H       -3.147804   -0.050830   -1.572883
H       -1.934876   -0.823469   -0.587398
H       -2.147713    1.820307    0.616741
H       -1.933462    2.010610   -1.192479
C       -3.743102   -0.418372    0.523475
H       -3.265370   -0.259306    1.500592
C       -4.071732   -1.909614    0.374526
H       -3.175772   -2.536258    0.469266
H       -4.777469   -2.225047    1.148917
H       -4.532536   -2.119232   -0.598517
C       -5.010010    0.449308    0.449692
H       -5.513921    0.329132   -0.517042
H       -5.715903    0.151116    1.231234
H       -4.785823    1.512885    0.586129

41
Ni-L-t_115, G=-1133.318046 a.u.
C        3.257060   -1.673162   -0.307662
C        2.114354   -0.900392   -0.100297
C        2.187384    0.502484   -0.068146
C        3.436031    1.114252   -0.245821
C        4.586020    0.355175   -0.452130
C        4.487863   -1.034954   -0.482454
H        3.217935   -2.753862   -0.338554
H        3.508629    2.198258   -0.222854
H        5.545945    0.842238   -0.588425
H        5.373687   -1.641442   -0.643824
C        0.524079    2.635070   -1.192076
H       -0.365387    3.258966   -1.057783
H        1.404404    3.284190   -1.234371
H        0.432157    2.097091   -2.139706
C        0.792921   -2.936684    0.101053
H       -0.241942   -3.201939    0.287874
H        1.112759   -3.327355   -0.868087
H        1.429556   -3.317350    0.903334
C        0.929157    2.484863    1.686157
H        1.798907    3.135562    1.550794
H        0.047229    3.108059    1.865730
H        1.091065    1.851102    2.562537
O        0.846108   -1.486674    0.085145
P        0.641292    1.432710    0.200128
Ni      -0.759247   -0.344604    0.310190
C       -2.932203   -0.360993    0.526196
C       -2.202605   -1.625511    0.431822
H       -3.339292   -0.159062    1.523867
H       -2.104124    0.551355    0.496604
H       -2.301877   -2.195359   -0.493902
H       -2.116073   -2.234043    1.332761
C       -3.903134    0.038433   -0.603607
H       -3.413973   -0.204861   -1.557409
C       -4.217611    1.540019   -0.582497
H       -3.312626    2.147240   -0.712966
H       -4.907950    1.800096   -1.390830
H       -4.690359    1.832886    0.363164
C       -5.184596   -0.802823   -0.483927
H       -5.700007   -0.601786    0.463241
H       -5.875529   -0.557291   -1.296892
H       -4.970790   -1.875704   -0.532373

35
Ni-L-t_116, G=-1149.040739 a.u.
C        4.441888   -1.437328    0.098192
C        5.090101   -0.188120    0.007586
C        4.485823    1.048552   -0.052547
C        3.091569   -1.722449    0.102676
C        3.110571    1.368867   -0.010396
C        1.934405   -0.889880    0.034105
C        1.995116    0.555001    0.063596
H        5.094800   -2.304774    0.153862
H        6.176145   -0.205972   -0.016150
H        5.145753    1.908317   -0.129711
H        2.844381   -2.779572    0.153640
H        2.919437    2.434060   -0.053146
O        0.745112    1.154341    0.148168
C        0.650197    2.575961    0.458486
H        1.280897    2.801860    1.320701
H        0.937408    3.167990   -0.413631
H       -0.392742    2.749657    0.701160
S        0.432707   -1.703624   -0.067111
Ni      -0.896214    0.102190   -0.196930
C       -3.039231    0.129919   -0.599018
C       -2.309101    1.390788   -0.410240
H       -3.347232   -0.048464   -1.635838
H       -2.241073   -0.783022   -0.493489
H       -2.512846    1.940510    0.511705
H       -2.148195    2.026310   -1.282115
C       -4.128336   -0.268504    0.419534
H       -3.736281   -0.043723    1.421502
C       -4.454972   -1.765859    0.346112
H       -3.575963   -2.385479    0.563013
H       -5.229639   -2.025548    1.074252
H       -4.829082   -2.041399   -0.647684
C       -5.379167    0.592084    0.178428
H       -5.797202    0.407616   -0.818805
H       -6.153155    0.347568    0.913118
H       -5.158797    1.661805    0.260991

33
Ni-L-t_117, G=-1110.593165 a.u.
C        4.588076    0.389737    0.433313
C        3.412512    1.138702    0.322846
C        2.207048    0.481961    0.088372
C        2.123058   -0.915716   -0.041735
C        3.322887   -1.637541    0.074054
C        4.538935   -0.998188    0.307959
H        5.529600    0.898947    0.616087
H        3.458842    2.216620    0.422110
H        3.281464   -2.718310   -0.023980
H        5.448384   -1.586849    0.392307
O        0.986062    1.181464   -0.033521
C        1.028608    2.613380    0.055856
H        0.008330    2.958938   -0.082134
H        1.399773    2.916266    1.040083
H        1.674080    3.017019   -0.730552
S        0.582741   -1.727820   -0.337802
Ni      -0.635839    0.152994   -0.329463
C       -2.793416    0.177280   -0.538251
C       -2.066407    1.450885   -0.364001
H       -3.236674    0.056811   -1.534388
H       -1.994154   -0.728912   -0.593503
H       -2.202932    1.963506    0.590922
H       -2.030583    2.125091   -1.221430
C       -3.752675   -0.285271    0.576686
H       -3.247426   -0.099914    1.534911
C       -4.061891   -1.785241    0.477584
H       -3.149751   -2.388112    0.557831
H       -4.740533   -2.096189    1.279531
H       -4.545407   -2.025946   -0.478230
C       -5.038468    0.554456    0.534269
H       -5.573818    0.402384   -0.411990
H       -5.714041    0.267380    1.347977
H       -4.823583    1.624174    0.630715

37
Ni-L-t_118, G=-1150.255283 a.u.
C       -4.326568    0.844627   -0.962829
C       -3.184061    1.473940   -0.458673
C       -2.080924    0.699246   -0.106698
C       -2.114137   -0.695497   -0.262190
C       -3.258687   -1.306806   -0.781238
C       -4.371307   -0.538869   -1.124439
H       -5.181788    1.453992   -1.237570
H       -3.172762    2.551838   -0.358000
H       -3.268414   -2.383716   -0.919833
H       -5.258367   -1.017674   -1.525416
O       -0.901833    1.256956    0.407132
C       -0.921722    2.666109    0.754360
H        0.013614    2.863099    1.269685
H       -0.991141    3.272120   -0.152378
H       -1.765889    2.860176    1.419623
S       -0.674723   -1.682584    0.147141
C       -1.048268   -2.219578    1.870961
H       -0.187317   -2.799084    2.213260
H       -1.208510   -1.359669    2.522986
H       -1.933044   -2.858633    1.854451
Ni       0.714551    0.146853    0.396024
C        2.900076    0.159946    0.398279
C        2.138206    1.413673    0.516346
H        3.431088   -0.115185    1.317431
H        2.101891   -0.752225    0.380925
H        2.138485    2.086915   -0.342996
H        2.148270    1.922429    1.481652
C        3.742617   -0.089339   -0.869892
H        3.139657    0.229882   -1.731710
C        4.088826   -1.574703   -1.037501
H        3.188285   -2.195387   -1.126731
H        4.686258   -1.729759   -1.941105
H        4.674872   -1.943587   -0.186579
C        5.008976    0.780310   -0.810189
H        5.637533    0.501981    0.044595
H        5.604182    0.642939   -1.718581
H        4.767743    1.845026   -0.721475

37
Ni-L-t_119, G=-1478.430953 a.u.
C        4.720187   -0.027702    0.374585
C        3.598143    0.795650    0.298184
C        2.315317    0.256088    0.101067
C        2.221593   -1.134727   -0.013479
C        3.321174   -1.981314    0.058365
C        4.581011   -1.411993    0.254886
H        5.701296    0.410376    0.527101
H        3.720962    1.871103    0.392703
H        3.201539   -3.055093   -0.036124
H        5.451825   -2.057342    0.313577
P        0.814844    1.306786   -0.005728
C        1.146697    2.516939   -1.350415
H        0.305974    3.213713   -1.422591
H        2.061081    3.085591   -1.154081
H        1.248823    1.992371   -2.304322
C        0.792011    2.303879    1.539724
H       -0.053797    2.997507    1.507605
H        0.671281    1.645206    2.404073
H        1.716223    2.879102    1.653622
Cl       0.622959   -1.907470   -0.267220
Ni      -0.836534   -0.070015   -0.311928
C       -3.044190   -0.076912   -0.567141
C       -2.243340    1.178328   -0.392820
H       -3.477578   -0.151841   -1.571538
H       -2.322657   -0.996131   -0.583672
H       -2.390409    1.715595    0.546436
H       -2.176683    1.845162   -1.253747
C       -4.072936   -0.421309    0.533620
H       -3.570825   -0.290102    1.503357
C       -4.541405   -1.878013    0.421730
H       -3.705831   -2.582825    0.518365
H       -5.263902   -2.112507    1.209734
H       -5.031548   -2.063066   -0.542086
C       -5.257285    0.554591    0.461819
H       -5.785370    0.459833   -0.495033
H       -5.975679    0.341151    1.259837
H       -4.936577    1.596768    0.568668

39
Ni-L-t_120, G=-1455.101937 a.u.
C        4.362063   -1.893481    0.135918
C        3.007244   -2.051652   -0.034345
C        1.935485   -1.093037   -0.073972
C        5.119779   -0.708387    0.327035
C        2.121277    0.333022    0.069642
C        4.647561    0.579989    0.384063
C        3.302332    1.021412    0.265784
H        4.939003   -2.815034    0.122178
H        2.674011   -3.078269   -0.162414
H        6.192480   -0.843523    0.439702
H        5.382247    1.366107    0.537402
C        0.866203    2.565027   -1.371411
H        0.982119    2.042297   -2.324964
H       -0.001626    3.227561   -1.445938
H        1.756600    3.172311   -1.180404
H        3.204614    2.102524    0.347109
C        0.538708    2.340140    1.522214
H       -0.336288    2.997140    1.502539
H        0.450277    1.676188    2.386663
H        1.437267    2.955982    1.628802
S        0.379803   -1.783323   -0.311454
P        0.550898    1.344598   -0.027824
Ni      -1.046764   -0.042665   -0.322106
C       -3.245499   -0.108401   -0.547641
C       -2.509080    1.180387   -0.374182
H       -3.689725   -0.203065   -1.545643
H       -2.477917   -1.001748   -0.586291
H       -2.675437    1.702830    0.570099
H       -2.492408    1.855207   -1.231140
C       -4.234394   -0.522571    0.564760
H       -3.725692   -0.368005    1.527630
C       -4.616856   -2.004128    0.450959
H       -3.738520   -2.657071    0.528066
H       -5.311108   -2.286811    1.248795
H       -5.110867   -2.212085   -0.506377
C       -5.476759    0.379897    0.520465
H       -6.013442    0.260149   -0.428938
H       -6.168587    0.118408    1.327921
H       -5.216307    1.438450    0.629047

37
Ni-L-t_121, G=-1416.657398 a.u.
C        4.720217   -0.122787    0.406731
C        3.624267    0.732005    0.328884
C        2.335828    0.222398    0.110227
C        2.120673   -1.168066   -0.036349
C        3.243163   -2.017188    0.045495
C        4.516368   -1.501416    0.262972
H        5.716762    0.274391    0.576291
H        3.773224    1.804755    0.439078
H        3.099349   -3.087969   -0.064492
H        5.363284   -2.180947    0.321635
P        0.851459    1.268411   -0.006832
C        1.195308    2.501315   -1.337052
H        0.361431    3.206378   -1.409994
H        2.118866    3.055189   -1.137030
H        1.294904    1.977669   -2.291853
C        0.823464    2.294509    1.527477
H       -0.013766    2.998047    1.484398
H        0.685753    1.640031    2.392640
H        1.757042    2.854042    1.650209
S        0.510392   -1.859399   -0.316711
Ni      -0.809153   -0.037373   -0.325305
C       -3.013810   -0.046365   -0.566467
C       -2.241386    1.227445   -0.377690
H       -3.472910   -0.115434   -1.560831
H       -2.278785   -0.957440   -0.614235
H       -2.422139    1.748613    0.565797
H       -2.230388    1.911863   -1.228213
C       -4.017469   -0.436440    0.539184
H       -3.506841   -0.297766    1.503201
C       -4.436558   -1.908576    0.426905
H       -3.571170   -2.577680    0.502718
H       -5.139589   -2.178195    1.223239
H       -4.932049   -2.104431   -0.533122
C       -5.239496    0.492840    0.501452
H       -5.782163    0.384233   -0.446842
H       -5.936726    0.253015    1.312522
H       -4.949362    1.544267    0.602672

41
Ni-L-t_122, G=-1456.321622 a.u.
C        4.711326    0.129704    0.306094
C        3.579611    0.943649    0.324854
C        2.306548    0.405507    0.081178
C        2.194498   -0.970749   -0.188445
C        3.331468   -1.784479   -0.230252
C        4.586551   -1.233666    0.028195
H        5.689220    0.559542    0.499527
H        3.692381    2.004394    0.532641
H        3.239401   -2.839280   -0.471392
H        5.467348   -1.867708   -0.000192
P        0.790888    1.440346    0.072380
C        1.099166    2.766784   -1.165744
H        0.251735    3.458958   -1.172075
H        2.010767    3.324585   -0.928860
H        1.198409    2.327008   -2.161925
C        0.760027    2.314546    1.691889
H       -0.092195    3.000478    1.714944
H        0.647529    1.591357    2.504225
H        1.679174    2.887817    1.849389
S        0.587065   -1.715521   -0.555836
C        0.300860   -2.750092    0.939686
H        0.289459   -2.138727    1.843332
H       -0.666918   -3.238067    0.800948
H        1.081080   -3.510878    1.002476
Ni      -0.833575    0.079049   -0.358503
C       -3.038063    0.118140   -0.615951
C       -2.243370    1.350304   -0.318812
H       -3.461187    0.131290   -1.627366
H       -2.311855   -0.801567   -0.710914
H       -2.399675    1.794456    0.666350
H       -2.181435    2.097464   -1.111056
C       -4.076711   -0.332260    0.435582
H       -3.587016   -0.287542    1.419699
C       -4.536844   -1.774566    0.186162
H       -3.697950   -2.481753    0.222534
H       -5.264467   -2.085807    0.942390
H       -5.017090   -1.872507   -0.795219
C       -5.267218    0.638731    0.441713
H       -5.783772    0.630200   -0.526044
H       -5.993325    0.348972    1.208252
H       -4.952977    1.667765    0.647188

31
Ni-L-t_123, G=-1494.137378 a.u.
C       -4.454342    1.467244    0.126044
C       -5.170319    0.259192    0.309305
C       -4.652842   -1.014345    0.369129
C       -3.102965    1.678046   -0.035264
C       -3.297740   -1.407737    0.262370
C       -1.984580    0.776490   -0.072910
C       -2.168477   -0.641736    0.074504
H       -5.061757    2.368654    0.109353
H       -6.247795    0.354967    0.413771
H       -5.356440   -1.828860    0.515910
H       -2.810549    2.717179   -0.159276
H       -3.128236   -2.478517    0.340971
S       -0.461306    1.519379   -0.302304
Cl      -0.684230   -1.642068    0.008267
Ni       0.993910   -0.204562   -0.306742
C        3.165440   -0.161665   -0.524880
C        2.468137   -1.443029   -0.354334
H        3.575400   -0.019613   -1.531728
H        2.329493    0.719846   -0.554214
H        2.577088   -1.955309    0.603033
H        2.389155   -2.108179   -1.214578
C        4.125214    0.320206    0.583416
H        3.635373    0.125077    1.547780
C        4.408444    1.823948    0.472724
H        3.491170    2.418895    0.564218
H        5.090809    2.144789    1.265850
H        4.878782    2.068773   -0.487638
C        5.422116   -0.502638    0.517331
H        5.938110   -0.347242   -0.438078
H        6.104436   -0.196309    1.316762
H        5.229769   -1.575194    0.628351

35
Ni-L-t_124, G=-1472.032387 a.u.
C       -4.381706   -1.685450    0.017727
C       -5.093610   -0.559820   -0.469045
C       -4.581813    0.678474   -0.776244
C       -3.038501   -1.832438    0.276183
C       -3.236287    1.113643   -0.675260
C       -1.933762   -0.920901    0.148371
C       -2.097120    0.455479   -0.252956
H       -4.985545   -2.569126    0.208905
H       -6.162214   -0.698084   -0.611818
H       -5.281765    1.423988   -1.143582
H       -2.743328   -2.813156    0.639736
H       -3.082959    2.143476   -0.991972
S       -0.402695   -1.595806    0.511865
S       -0.596293    1.491826   -0.313582
C       -0.875909    2.577861    1.149742
H       -0.970081    1.983441    2.059225
H       -0.001572    3.228778    1.213610
H       -1.768592    3.183550    0.982685
Ni       1.014685    0.131680    0.246752
C        3.198604    0.091395    0.443363
C        2.490053    1.351924    0.123815
H        3.647554    0.095916    1.443733
H        2.390691   -0.774513    0.608620
H        2.611640    1.746827   -0.885944
H        2.466754    2.124350    0.893883
C        4.144645   -0.506289   -0.620763
H        3.625471   -0.448612   -1.588129
C        4.465125   -1.977523   -0.326271
H        3.558797   -2.595663   -0.311573
H        5.132455   -2.386808   -1.091230
H        4.966858   -2.086723    0.643294
C        5.423997    0.341006   -0.702126
H        5.970535    0.318380    0.248855
H        6.090533   -0.050746   -1.477342
H        5.205087    1.387194   -0.941765

29
Ni-L-t_125, G=-1455.711564 a.u.
C       -3.509831    1.498435    0.068993
C       -2.349476    0.734127   -0.010858
C       -2.314629   -0.660907    0.106411
C       -3.565847   -1.281342    0.318711
C       -4.741952   -0.545309    0.402957
C       -4.724051    0.848544    0.279023
H       -3.460967    2.577919   -0.031451
H       -3.590242   -2.362762    0.416126
H       -5.683151   -1.062956    0.566991
H       -5.641457    1.425293    0.344505
S       -0.855197   -1.655789    0.007746
Cl      -0.811709    1.611665   -0.282235
Ni       0.698806   -0.173621   -0.312111
C        2.911087   -0.105037   -0.553879
C        2.138727   -1.379460   -0.378393
H        3.369455   -0.025149   -1.547842
H        2.162316    0.788753   -0.591843
H        2.284625   -1.907796    0.565065
H        2.087612   -2.049889   -1.236323
C        3.909905    0.273374    0.558916
H        3.394864    0.129400    1.519404
C        4.338489    1.743403    0.456901
H        3.478153    2.419750    0.534842
H        5.039808    2.003772    1.257452
H        4.838512    1.943026   -0.499842
C        5.126337   -0.663354    0.517671
H        5.672623   -0.552570   -0.428146
H        5.821728   -0.432727    1.332636
H        4.829199   -1.713188    0.612883

33
Ni-L-t_126, G=-1433.595483 a.u.
C       -2.309977    0.578350   -0.201084
C       -2.295576   -0.790224    0.137046
C       -3.544029   -1.416598    0.331595
C       -4.734599   -0.712074    0.190391
C       -4.728537    0.643638   -0.159368
C       -3.509011    1.283672   -0.362074
H       -3.562067   -2.470969    0.592081
H       -5.679383   -1.227011    0.345491
H       -5.659564    1.188858   -0.282264
H       -3.479611    2.331414   -0.650086
S       -0.756666    1.444278   -0.456550
S       -0.810162   -1.739447    0.319115
C       -0.558133    2.282810    1.170495
H       -0.564086    1.544309    1.974030
H        0.398544    2.811557    1.153002
H       -1.369724    3.001254    1.305144
Ni       0.714042   -0.311613   -0.285974
C        2.912112   -0.311813   -0.631714
C        2.153865   -1.542476   -0.243948
H        3.314375   -0.366069   -1.651444
H        2.159488    0.580071   -0.749510
H        2.346003   -1.934711    0.756160
H        2.062440   -2.325724   -0.995913
C        3.970669    0.211906    0.360506
H        3.511827    0.201577    1.359778
C        4.388633    1.652571    0.035943
H        3.531262    2.336969    0.063665
H        5.130658    2.018608    0.754467
H        4.835853    1.717158   -0.964519
C        5.187226   -0.725316    0.380247
H        5.678545   -0.747082   -0.601303
H        5.926965   -0.388251    1.115427
H        4.898694   -1.750786    0.633836

33
Ni-L-t_127, G=-1495.358985 a.u.
C       -3.433413    1.689570    0.088294
C       -2.287107    0.904149    0.055427
C       -2.341292   -0.482977   -0.115079
C       -3.595312   -1.086187   -0.276951
C       -4.756873   -0.314972   -0.240047
C       -4.675146    1.066145   -0.056563
H       -3.360183    2.763811    0.218937
H       -3.654592   -2.158477   -0.438358
H       -5.722661   -0.793474   -0.365396
H       -5.576640    1.670128   -0.034916
S       -0.870472   -1.520387   -0.169337
C       -0.789754   -2.125540    1.571514
H       -1.676964   -2.731668    1.764672
H        0.103113   -2.750341    1.645567
H       -0.731664   -1.292679    2.273300
Cl      -0.716568    1.729536    0.222570
Ni       0.765608   -0.030970   -0.281641
C        2.925548    0.087622   -0.700121
C        2.180746   -1.198440   -0.735565
H        3.250381    0.413226   -1.695410
H        2.160741    0.955557   -0.449742
H        2.394545   -1.916444    0.059133
H        2.009698   -1.664707   -1.706209
C        4.033063    0.256397    0.363798
H        3.630711   -0.115105    1.317403
C        4.421796    1.730163    0.538424
H        3.568459    2.341978    0.857620
H        5.203972    1.834056    1.296689
H        4.810167    2.150814   -0.397208
C        5.246977   -0.603110   -0.022643
H        5.675564   -0.270795   -0.976037
H        6.028263   -0.519516    0.739494
H        4.983867   -1.662036   -0.120809

35
Ni-L-t_128, G=-764.306768 a.u.
C        3.774716    0.258697   -0.350674
C        1.900223    1.945021   -0.120197
C        3.743836   -1.093909   -0.300119
C        1.607542   -0.410420    0.001398
H        4.538175   -1.818190   -0.396352
N        2.415506   -1.479575   -0.085102
N        2.455983    0.666962   -0.164212
C        2.000446   -2.879686    0.026231
H        2.244940   -3.409370   -0.898111
H        2.518507   -3.349917    0.865993
H        0.926980   -2.910424    0.193938
H        2.576005    2.789996   -0.249693
H        4.591869    0.948013   -0.498085
N        0.640773    2.023472    0.069531
C       -0.006516    3.331953    0.129241
H       -0.773711    3.384741   -0.649098
H       -0.499248    3.440441    1.100178
H        0.704393    4.154300   -0.008611
Ni      -0.170159    0.176444    0.254825
C       -2.283779   -0.385035    0.583293
C       -1.188796   -1.397208    0.461336
H       -2.697461   -0.334634    1.597356
H       -1.814337    0.689185    0.496522
H       -1.217379   -2.019978   -0.435594
H       -0.949075   -1.964832    1.361812
C       -3.397711   -0.393855   -0.486791
H       -2.908392   -0.476454   -1.468245
C       -4.214292    0.904871   -0.458432
H       -3.584675    1.784755   -0.644128
H       -4.994149    0.889845   -1.226436
H       -4.707985    1.040939    0.511850
C       -4.297953   -1.622673   -0.288055
H       -4.804100   -1.584130    0.684580
H       -5.070348   -1.660598   -1.063144
H       -3.727697   -2.556684   -0.334733

31
Ni-L-t_129, G=-744.893885 a.u.
C       -3.772659   -0.515091   -0.330817
C       -1.857045   -2.159027   -0.058226
C       -3.751594    0.834857   -0.312328
C       -1.600622    0.195602    0.006114
H       -4.552379    1.550072   -0.425525
N       -2.422365    1.243854   -0.106427
N       -2.443041   -0.907117   -0.133943
C       -2.025910    2.653297   -0.029802
H       -2.281270    3.155486   -0.966287
H       -2.548730    3.134613    0.800496
H       -0.952042    2.701821    0.133470
O       -0.647542   -2.243204    0.125180
H       -2.510576   -3.029942   -0.167257
H       -4.582314   -1.216845   -0.461253
Ni       0.178859   -0.358222    0.275006
C        2.306830    0.156996    0.592073
C        1.226255    1.186553    0.447834
H        2.721827    0.131611    1.606493
H        1.826220   -0.905833    0.536821
H        1.256458    1.786794   -0.464449
H        0.987201    1.775269    1.335131
C        3.417292    0.126649   -0.482339
H        2.924853    0.185906   -1.463986
C        4.218646   -1.180324   -0.418178
H        3.578783   -2.057807   -0.574910
H        4.995295   -1.194874   -1.189338
H        4.715138   -1.292302    0.553640
C        4.329407    1.351952   -0.319979
H        4.837739    1.335640    0.652055
H        5.100205    1.359065   -1.097376
H        3.770120    2.291244   -0.392853

31
Ni-L-t_130, G=-1067.856216 a.u.
C        3.789490   -0.097847    0.351576
C        2.153831   -1.961536    0.130670
C        3.630299    1.239518    0.302756
C        1.551660    0.371008   -0.002764
H        4.350303    2.038018    0.399543
N        2.266638    1.500363    0.087013
N        2.509505   -0.637629    0.163437
C        1.752813    2.868856   -0.016423
H        1.950462    3.401884    0.917256
H        2.251742    3.380822   -0.843273
H        0.683823    2.830671   -0.199318
H        2.971074   -2.666979    0.268851
H        4.665539   -0.710902    0.497660
S        0.603105   -2.448982   -0.101565
Ni      -0.218961   -0.242156   -0.268925
C       -2.339330    0.271026   -0.588728
C       -1.282032    1.315016   -0.456607
H       -2.752598    0.221116   -1.602950
H       -1.838263   -0.792428   -0.524799
H       -1.317429    1.919742    0.451855
H       -1.048077    1.892668   -1.351861
C       -3.445559    0.221267    0.489501
H       -2.951956    0.302357    1.468862
C       -4.215356   -1.105084    0.440123
H       -3.555058   -1.965644    0.606236
H       -4.990414   -1.130037    1.212516
H       -4.710224   -1.239507   -0.529667
C       -4.388167    1.422179    0.317653
H       -4.897197    1.384953   -0.653405
H       -5.157763    1.416571    1.096235
H       -3.851632    2.375201    0.381510

34
Ni-L-t_131, G=-747.094126 a.u.
C       -2.463567    0.201931   -0.136969
C       -3.765179   -0.273448   -0.265176
C       -3.992083   -1.647520   -0.135669
C       -2.911052   -2.486869    0.116167
C       -1.631923   -1.931241    0.231703
N       -1.407341   -0.618250    0.108612
H       -4.995921   -2.049075   -0.230320
H       -4.581361    0.414563   -0.461258
H       -3.041918   -3.558095    0.224027
H       -0.766928   -2.556108    0.427954
C       -2.105154    1.617468   -0.250811
H       -2.880826    2.359723   -0.447383
N       -0.871287    1.951498   -0.113656
C       -0.472315    3.352728   -0.218433
H        0.009338    3.654930    0.715597
H        0.259280    3.453817   -1.024822
H       -1.330845    4.002746   -0.416803
Ni       0.276997    0.461299    0.225092
C        2.357396   -0.150730    0.580921
C        1.980592    1.269913    0.376734
H        2.666116   -0.370798    1.609584
H        1.358091   -0.802506    0.532054
H        2.307587    1.733707   -0.556367
H        2.053234    1.936976    1.236927
C        3.279263   -0.826171   -0.456595
H        2.918240   -0.536226   -1.453760
C        3.230244   -2.355692   -0.345883
H        2.216643   -2.742878   -0.514443
H        3.885992   -2.818897   -1.089738
H        3.562625   -2.692613    0.643877
C        4.712328   -0.298508   -0.285217
H        5.111374   -0.559738    0.702698
H        5.373175   -0.740267   -1.038025
H        4.759284    0.790459   -0.391691

32
Ni-L-t_132, G=-708.588975 a.u.
C        2.659170    0.231386   -0.179605
C        3.905680   -0.392442   -0.364763
C        3.667286   -1.771584   -0.285858
C        2.287666   -1.933046   -0.056148
N        1.682042   -0.731846    0.007653
H        4.854240    0.102150   -0.533503
H        4.394674   -2.567393   -0.381609
H        1.724984   -2.850225    0.062279
C        2.199043    1.570724   -0.141384
H        2.890484    2.407658   -0.276287
N        0.925913    1.782393    0.060137
C        0.414480    3.139095    0.110023
H        1.207525    3.884434   -0.043527
H       -0.351143    3.287318   -0.662618
H       -0.057618    3.333699    1.081750
Ni      -0.011606    0.029656    0.261201
C       -2.144049   -0.390321    0.592300
C       -1.130513   -1.480637    0.476503
H       -2.565557   -0.298222    1.601358
H       -1.590790    0.651253    0.503226
H       -1.194190   -2.102997   -0.418686
H       -0.924589   -2.058555    1.378323
C       -3.249159   -0.312428   -0.480786
H       -2.762325   -0.443957   -1.457675
C       -3.956107    1.049892   -0.474299
H       -3.250559    1.869534   -0.659151
H       -4.729583    1.095365   -1.249261
H       -4.443313    1.236673    0.491739
C       -4.252627   -1.458232   -0.284143
H       -4.763798   -1.367720    0.683338
H       -5.018735   -1.444039   -1.067860
H       -3.755655   -2.433615   -0.311020

30
Ni-L-t_133, G=-727.672743 a.u.
C       -2.428388    0.721608    0.107644
C       -3.792458    0.531256    0.295092
C       -4.285508   -0.778502    0.336101
C       -3.390499   -1.832661    0.187605
C       -2.026982   -1.562286    0.001872
N       -1.551402   -0.314014   -0.037736
H       -5.344740   -0.964634    0.480733
H       -4.451275    1.387054    0.405744
H       -3.727340   -2.863500    0.212567
H       -1.306148   -2.362350   -0.117065
C       -1.784655    2.041488    0.045011
H       -2.388129    2.952197    0.149920
O       -0.565502    2.119109   -0.125789
Ni       0.258007    0.291491   -0.285000
C        2.363119   -0.246032   -0.581723
C        1.294288   -1.272117   -0.462573
H        2.781513   -0.180883   -1.592919
H        1.851867    0.823170   -0.512482
H        1.291849   -1.874361    0.449083
H        1.039128   -1.839391   -1.359550
C        3.458958   -0.193880    0.505246
H        2.958127   -0.284871    1.479845
C        4.221542    1.137132    0.470064
H        3.555037    1.992989    0.635159
H        4.989389    1.160837    1.249557
H        4.724472    1.279719   -0.494348
C        4.407029   -1.390381    0.329711
H        4.922518   -1.344230   -0.637468
H        5.171233   -1.386416    1.113514
H        3.873451   -2.345603    0.383863

32
Ni-L-t_134, G=-728.824070 a.u.
C       -2.422154    1.272824   -0.266196
H       -3.251041    1.952134   -0.468825
N       -1.211394    1.707760   -0.125556
C       -0.938855    3.140122   -0.238377
H       -0.492163    3.496262    0.694179
H       -0.222011    3.307844   -1.047108
H       -1.854046    3.705770   -0.441506
C       -2.696520   -0.127307   -0.155628
C       -3.796286   -0.937670   -0.234585
O       -1.576493   -0.906509    0.103193
C       -3.343619   -2.275474   -0.015889
H       -4.811703   -0.618438   -0.425882
C       -1.999281   -2.211904    0.183993
H       -3.947083   -3.171920   -0.008594
H       -1.233321   -2.944966    0.384343
Ni       0.091360    0.361131    0.224480
C        2.218150   -0.065583    0.589038
C        1.699299    1.313927    0.374402
H        2.546674   -0.239721    1.620335
H        1.298954   -0.809319    0.540578
H        1.974544    1.802931   -0.562430
H        1.695394    1.991034    1.229802
C        3.214180   -0.639630   -0.441861
H        2.824822   -0.401050   -1.441959
C        3.337120   -2.163710   -0.316053
H        2.374206   -2.664474   -0.481473
H        4.042395   -2.556094   -1.055124
H        3.703863   -2.451641    0.676913
C        4.577218    0.049363   -0.271605
H        5.000476   -0.156081    0.719318
H        5.285783   -0.321747   -1.018926
H        4.502366    1.135816   -0.389177

34
Ni-L-t_135, G=-1033.683088 a.u.
C        2.502710   -0.201836    0.127985
C        3.679216   -0.949254    0.240998
C        3.629720   -2.338381    0.118675
C        2.401632   -2.950012   -0.114483
C        1.264190   -2.146545   -0.216789
N        1.296405   -0.810680   -0.101070
H        4.537020   -2.928131    0.204485
H        4.620006   -0.440398    0.422493
H        2.311372   -4.025643   -0.217265
H        0.291650   -2.591784   -0.398143
C        2.497719    1.252637    0.245484
H        3.438368    1.765170    0.426854
C        1.081044    3.825475    0.239828
H        0.709892    4.288101   -0.680200
H        0.444789    4.149484    1.069508
H        2.109232    4.149519    0.421275
P        1.009008    2.000930    0.083999
Ni      -0.340022    0.364090   -0.252200
C       -2.474895   -0.163920   -0.594089
C       -2.010343    1.245059   -0.433562
H       -2.820959   -0.376793   -1.612513
H       -1.538549   -0.875926   -0.543287
H       -2.317130    1.756461    0.480899
H       -2.054791    1.887881   -1.313589
C       -3.436497   -0.730321    0.474345
H       -3.036652   -0.445737    1.458385
C       -3.513213   -2.261000    0.404403
H       -2.532301   -2.724982    0.572035
H       -4.194514   -2.649827    1.167667
H       -3.885031   -2.595223   -0.572134
C       -4.824847   -0.093141    0.309905
H       -5.260235   -0.347816   -0.664298
H       -5.506449   -0.459320    1.084448
H       -4.783662    0.998715    0.386288

30
Ni-L-t_136, G=-1050.638377 a.u.
C       -2.479143    0.498867    0.134700
C       -3.820800    0.149073    0.312380
C       -4.184786   -1.199912    0.316321
C       -3.188976   -2.152998    0.141556
C       -1.861872   -1.734877   -0.031708
N       -1.502781   -0.446319   -0.036856
H       -5.221041   -1.491764    0.452675
H       -4.563377    0.929198    0.444760
H       -3.414862   -3.213870    0.135969
H       -1.069948   -2.459671   -0.169949
C       -2.065401    1.889251    0.124149
H       -2.841883    2.641160    0.260617
S       -0.508233    2.368854   -0.081443
Ni       0.303696    0.204900   -0.275919
C        2.395191   -0.383037   -0.582813
C        1.321989   -1.393296   -0.476659
H        2.809924   -0.299901   -1.594214
H        1.889238    0.701325   -0.498264
H        1.301748   -1.999920    0.431274
H        1.046086   -1.936582   -1.381695
C        3.490218   -0.344938    0.505333
H        2.988845   -0.446976    1.478425
C        4.257202    0.983785    0.486658
H        3.594462    1.839947    0.665210
H        5.026110    0.994356    1.265287
H        4.759309    1.137818   -0.476407
C        4.435379   -1.541833    0.314855
H        4.950048   -1.486110   -0.652218
H        5.200207   -1.548303    1.098022
H        3.898842   -2.495832    0.358682

28
Ni-L-t_137, G=-689.189484 a.u.
C        2.652143    0.543134   -0.152384
C        3.937232   -0.009005   -0.359652
C        3.774204   -1.391993   -0.328924
C        2.397148   -1.638692   -0.104243
N        1.726904   -0.486054    0.001057
H        4.856396    0.542816   -0.510545
H        4.541516   -2.145339   -0.451547
H        1.891010   -2.592060   -0.018926
C        2.108072    1.835151   -0.066448
H        2.740365    2.725997   -0.171586
O        0.866770    1.998238    0.135975
Ni       0.009952    0.202807    0.279753
C       -2.127379   -0.210511    0.596214
C       -1.110936   -1.300947    0.451185
H       -2.554817   -0.155786    1.605361
H       -1.577873    0.825804    0.546285
H       -1.175672   -1.899434   -0.460427
H       -0.908791   -1.905343    1.336831
C       -3.226602   -0.102253   -0.480610
H       -2.733445   -0.200436   -1.458341
C       -3.934834    1.258581   -0.433009
H       -3.228966    2.084245   -0.584900
H       -4.703053    1.328074   -1.211355
H       -4.429049    1.411681    0.535310
C       -4.228030   -1.256245   -0.326742
H       -4.744946   -1.197947    0.640102
H       -4.989668   -1.217524   -1.113845
H       -3.730263   -2.230180   -0.383032

28
Ni-L-t_138, G=-1012.163865 a.u.
C        2.688049    0.232764   -0.182583
C        3.883685   -0.523514   -0.366876
C        3.524792   -1.857363   -0.284735
C        2.120346   -1.883925   -0.052669
N        1.621388   -0.649213    0.008184
H        4.870496   -0.112034   -0.536374
H        4.168164   -2.722558   -0.376014
H        1.482929   -2.750706    0.067691
C        2.442430    1.596392   -0.163115
H        3.271456    2.286719   -0.310830
S        0.891620    2.237910    0.084564
Ni      -0.073602    0.115162    0.275893
C       -2.195641   -0.313076    0.596666
C       -1.195249   -1.407951    0.467435
H       -2.618551   -0.232591    1.605788
H       -1.633392    0.730876    0.533113
H       -1.249653   -2.011816   -0.440677
H       -0.980672   -1.994044    1.361818
C       -3.291144   -0.198759   -0.483260
H       -2.798609   -0.318660   -1.458706
C       -3.975626    1.174614   -0.454687
H       -3.256097    1.985552   -0.620090
H       -4.743206    1.245271   -1.233422
H       -4.466279    1.350327    0.511592
C       -4.312806   -1.333011   -0.314508
H       -4.827874   -1.254005    0.651811
H       -5.074179   -1.289770   -1.101605
H       -3.832321   -2.316209   -0.359407

28
Ni-L-t_139, G=-709.397736 a.u.
C        2.707499    0.572769   -0.149173
C        3.957016    0.040615   -0.341941
C        3.815777   -1.377075   -0.325792
C        2.493423   -1.644950   -0.124903
O        1.791426   -0.474578   -0.013647
H        4.871976    0.601583   -0.479102
H        4.600631   -2.110002   -0.448405
H        1.915835   -2.552588   -0.040110
C        2.093320    1.861164   -0.048048
H        2.709098    2.762745   -0.139291
O        0.866152    1.954401    0.142751
Ni      -0.061383    0.198573    0.282223
C       -2.174053   -0.258391    0.588922
C       -1.170895   -1.331024    0.444219
H       -2.572776   -0.170496    1.606376
H       -1.587187    0.793475    0.534304
H       -1.189290   -1.910413   -0.481756
H       -0.916490   -1.916240    1.329713
C       -3.264987   -0.101303   -0.491822
H       -2.776660   -0.218649   -1.469620
C       -3.922010    1.284012   -0.434038
H       -3.193334    2.088312   -0.595367
H       -4.690857    1.375096   -1.207305
H       -4.406287    1.452871    0.535569
C       -4.300578   -1.224929   -0.322907
H       -4.804682   -1.152865    0.648514
H       -5.067021   -1.149720   -1.100792
H       -3.841939   -2.217078   -0.394905

28
Ni-L-t_140, G=-1032.376631 a.u.
C        1.912773    2.094694    0.221181
C        3.256211    2.266360    0.032800
C        3.798664    0.980704   -0.216532
C        2.755308    0.074222   -0.169069
O        1.579286    0.775367    0.104222
H        1.099623    2.771980    0.435586
H        3.789170    3.205908    0.069821
H        4.834593    0.735612   -0.409451
C        2.636628   -1.317163   -0.325276
H        3.546086   -1.876276   -0.538796
S        1.196676   -2.148348   -0.201755
Ni      -0.132846   -0.444298    0.224121
C       -2.273035    0.002146    0.598480
C       -1.758174   -1.379404    0.372380
H       -2.620580    0.156902    1.626864
H       -1.357647    0.744159    0.579333
H       -2.029099   -1.861910   -0.568685
H       -1.747921   -2.064157    1.221394
C       -3.253366    0.583318   -0.443606
H       -2.845066    0.357913   -1.439266
C       -3.383570    2.105236   -0.301865
H       -2.419570    2.611159   -0.445021
H       -4.077483    2.504327   -1.048018
H       -3.768032    2.380328    0.688011
C       -4.617355   -0.111291   -0.307090
H       -5.059750    0.081949    0.677880
H       -5.312559    0.266286   -1.063633
H       -4.537677   -1.196145   -0.435505

39
Ni-L-t_141, G=-879.399603 a.u.
C        3.207780    0.671992    0.216696
C        1.732325   -1.332616   -0.026092
C        2.872968   -2.129088    0.099122
C        4.144881   -1.528368    0.278409
C        4.348878   -0.163727    0.340834
C        2.906772    2.022769    0.212866
C        0.933966    0.930187   -0.068476
H        2.781080   -3.207119    0.058303
H        5.005446   -2.186907    0.371323
H        5.332742    0.268484    0.478319
H        3.542009    2.887831    0.316255
N        1.530666    2.139638    0.039157
N        1.969273    0.048073    0.041795
C        0.835236    3.416417   -0.017645
H        0.981549    3.966771    0.917348
H        1.218438    4.016534   -0.849174
H       -0.225181    3.222577   -0.165463
N        0.437703   -1.609554   -0.200876
C        0.075352   -3.012114   -0.289312
H       -1.004268   -3.102453   -0.437047
H        0.570769   -3.519134   -1.133507
H        0.335242   -3.569605    0.625543
Ni      -0.677899    0.006701   -0.297669
C       -2.884012    0.102770   -0.548387
C       -2.028456    1.334309   -0.417800
H       -3.331173    0.003411   -1.545849
H       -2.203225   -0.842686   -0.519948
H       -2.195640    1.911731    0.495947
H       -1.994395    1.975957   -1.301164
C       -3.935546   -0.153439    0.551422
H       -3.437485    0.005156    1.518888
C       -4.458382   -1.596046    0.511760
H       -3.645751   -2.320524    0.646525
H       -5.195250   -1.770691    1.304185
H       -4.946217   -1.811770   -0.447995
C       -5.087448    0.854900    0.431255
H       -5.617074    0.729537   -0.522455
H       -5.816679    0.713864    1.237495
H       -4.723150    1.886645    0.478756

43
Ni-L-t_142, G=-919.072713 a.u.
C       -3.165290    0.867692   -0.226452
C       -1.848168   -1.194711   -0.018295
C       -2.982601   -1.929904   -0.152735
C       -4.251410   -1.274393   -0.329069
C       -4.349889    0.088426   -0.365755
C       -2.818004    2.199631   -0.201739
C       -0.884342    1.034979    0.070295
H       -2.936576   -3.012769   -0.127704
H       -5.140672   -1.886418   -0.433768
H       -5.303386    0.587174   -0.498297
H       -3.425949    3.085721   -0.294005
N       -1.447118    2.263790   -0.020988
N       -1.948985    0.183702   -0.056331
C       -0.711619    3.528937    0.027221
H       -0.634553    3.954003   -0.977364
H       -1.239650    4.227833    0.679613
H        0.282906    3.340251    0.423528
N       -0.484183   -1.653746    0.167225
C       -0.354101   -2.424938    1.441018
H       -0.959596   -3.338854    1.417599
H        0.694269   -2.699172    1.578869
H       -0.674882   -1.799587    2.276518
C       -0.043668   -2.486496   -0.992643
H        1.004406   -2.759226   -0.849913
H       -0.639786   -3.403146   -1.075516
H       -0.142286   -1.906487   -1.912358
Ni       0.710699    0.082751    0.286327
C        2.915294    0.173600    0.542268
C        2.051478    1.394728    0.430897
H        3.343538    0.054614    1.544719
H        2.229628   -0.774240    0.488136
H        2.186030    1.987050   -0.476775
H        1.977647    2.013370    1.326821
C        3.975927   -0.059899   -0.555651
H        3.485267    0.106482   -1.525831
C        4.513345   -1.496839   -0.522347
H        3.713784   -2.234263   -0.674196
H        5.257561   -1.652896   -1.309854
H        4.996553   -1.716775    0.437825
C        5.113262    0.961935   -0.406644
H        5.630460    0.834928    0.552615
H        5.853301    0.831171   -1.202982
H        4.743128    1.991510   -0.456383

35
Ni-L-t_143, G=-860.011624 a.u.
C        3.215826    0.431982    0.217190
C        1.654267   -1.507885   -0.093306
C        2.749930   -2.353615    0.004626
C        4.049886   -1.812884    0.204718
C        4.315028   -0.462794    0.312750
C        2.963303    1.792607    0.257395
C        0.952297    0.782145   -0.060617
H        2.594128   -3.422600   -0.074645
H        4.880577   -2.510936    0.275730
H        5.318730   -0.084021    0.464818
H        3.627376    2.631828    0.389162
N        1.591269    1.963599    0.086696
N        1.955449   -0.141078    0.021086
C        0.935092    3.262946    0.070086
H        1.097314    3.778892    1.021671
H        1.335840    3.876295   -0.743039
H       -0.131297    3.105355   -0.082923
O        0.405296   -1.758203   -0.272005
Ni      -0.665286   -0.114267   -0.320725
C       -2.880545   -0.056204   -0.573153
C       -2.031536    1.181284   -0.407611
H       -3.333851   -0.121239   -1.570618
H       -2.198144   -0.991759   -0.580365
H       -2.199767    1.732882    0.521811
H       -1.996891    1.847930   -1.272400
C       -3.925111   -0.349385    0.524383
H       -3.421667   -0.219891    1.493547
C       -4.440630   -1.792751    0.441102
H       -3.623054   -2.516497    0.543716
H       -5.169944   -1.996456    1.233550
H       -4.935867   -1.978547   -0.521061
C       -5.081353    0.657695    0.443039
H       -5.616193    0.560205   -0.510974
H       -5.805073    0.487607    1.248552
H       -4.722335    1.689556    0.521722

43
Ni-L-t_144, G=-1205.706555 a.u.
C       -3.073340    1.253828   -0.214265
C       -2.079973   -0.986193   -0.063652
C       -3.322334   -1.525995   -0.211563
C       -4.481177   -0.691545   -0.365744
C       -4.362824    0.669691   -0.367394
C       -2.554252    2.526646   -0.164926
C       -0.788874    1.107488    0.070967
H       -3.439673   -2.604724   -0.212758
H       -5.454287   -1.156519   -0.480992
H       -5.225016    1.317507   -0.482182
H       -3.042278    3.485579   -0.236934
N       -1.190992    2.405226    0.005787
N       -1.963298    0.403631   -0.066381
C       -0.304385    3.567386    0.102584
H        0.427770    3.545988   -0.705475
H       -0.908543    4.471095    0.018122
H        0.209290    3.565278    1.064637
C       -0.659176   -2.905880    1.606181
H       -1.476685   -3.617080    1.452207
H        0.268870   -3.464296    1.766093
H       -0.862219   -2.311179    2.501156
C       -0.302598   -2.949591   -1.278802
H        0.634098   -3.509513   -1.191043
H       -1.135566   -3.658962   -1.307053
H       -0.279708   -2.383082   -2.213897
P       -0.443772   -1.792048    0.151129
Ni       0.815004    0.117037    0.285706
C        2.994334    0.258525    0.545543
C        2.145805    1.475572    0.437308
H        3.419765    0.127811    1.547683
H        2.301718   -0.704534    0.497274
H        2.269353    2.065368   -0.472097
H        2.049554    2.087401    1.333887
C        4.042971    0.004280   -0.559663
H        3.548927    0.181865   -1.526037
C        4.551913   -1.442994   -0.532740
H        3.736234   -2.162804   -0.679959
H        5.287483   -1.611191   -1.325876
H        5.038037   -1.673622    0.423478
C        5.201175    1.003357   -0.416138
H        5.719921    0.866562    0.540935
H        5.935039    0.857333   -1.215616
H        4.850798    2.039963   -0.464279

35
Ni-L-t_145, G=-1182.987798 a.u.
C        3.165695    0.738508    0.240957
C        1.948424   -1.403785   -0.027881
C        3.152774   -2.055897    0.120752
C        4.361901   -1.332938    0.327828
C        4.391779    0.039136    0.389820
C        2.749095    2.052920    0.230211
C        0.883514    0.788786   -0.098448
H        3.163548   -3.138545    0.077454
H        5.286452   -1.892607    0.439685
H        5.311047    0.591614    0.547608
H        3.306246    2.968854    0.345837
N        1.380164    2.046328    0.021078
N        1.992760   -0.008978    0.036879
C        0.579577    3.263752   -0.007257
H        0.235245    3.520466    0.999628
H        1.189650    4.081147   -0.398947
H       -0.281195    3.107978   -0.653489
S        0.375699   -2.093879   -0.285239
Ni      -0.745824   -0.093147   -0.352107
C       -2.936803    0.034486   -0.556727
C       -2.081543    1.261461   -0.438975
H       -3.420743   -0.049701   -1.538076
H       -2.257805   -0.918939   -0.580702
H       -2.212643    1.836935    0.480539
H       -2.052004    1.900298   -1.324262
C       -3.938579   -0.248631    0.582325
H       -3.401628   -0.099050    1.530071
C       -4.445817   -1.696650    0.542171
H       -3.619885   -2.412212    0.632635
H       -5.147522   -1.889846    1.361627
H       -4.970691   -1.903825   -0.399737
C       -5.104436    0.749194    0.524391
H       -5.671137    0.632634   -0.408844
H       -5.798630    0.586858    1.357026
H       -4.750375    1.784612    0.574058

39
Ni-L-t_146, G=-1222.643163 a.u.
C       -3.090660    1.036355   -0.243734
C       -2.024520   -1.166110   -0.270902
C       -3.226942   -1.740299   -0.548207
C       -4.409847   -0.933729   -0.657525
C       -4.347563    0.423749   -0.508932
C       -2.619607    2.314915   -0.051251
C       -0.814531    0.940124    0.117093
H       -3.286045   -2.813949   -0.688080
H       -5.356601   -1.419003   -0.867727
H       -5.230772    1.047243   -0.593747
H       -3.139864    3.259596   -0.052336
N       -1.260045    2.222982    0.162039
N       -1.952768    0.214339   -0.128013
C       -0.409826    3.394066    0.392835
H        0.294468    3.512221   -0.432488
H       -1.045293    4.277816    0.455134
H        0.136231    3.275497    1.329147
S       -0.458392   -2.005951   -0.109311
C       -0.619467   -2.775413    1.559916
H       -1.410086   -3.526769    1.533304
H        0.337488   -3.262566    1.762590
H       -0.824316   -2.018865    2.318391
Ni       0.790631   -0.040842    0.238182
C        2.983664    0.063304    0.465261
C        2.116285    1.280067    0.482797
H        3.441423   -0.137778    1.441257
H        2.302386   -0.889252    0.357695
H        2.217380    1.951734   -0.371410
H        2.037919    1.810737    1.431995
C        4.004795   -0.076932   -0.685321
H        3.480870    0.172549   -1.619380
C        4.534244   -1.512924   -0.794280
H        3.725529   -2.230459   -0.983294
H        5.250985   -1.600185   -1.617010
H        5.049220   -1.815706    0.126101
C        5.150518    0.927089   -0.487043
H        5.699421    0.717215    0.439472
H        5.862540    0.863690   -1.316361
H        4.784134    1.958197   -0.435790

34
Ni-L-t_147, G=-1227.517307 a.u.
C        4.403128   -1.436419    0.224514
C        3.082374   -1.863469    0.065855
C        1.941960   -1.070029   -0.030912
C        4.929165   -0.142448    0.326441
C        1.815553    0.316204    0.003387
C        4.257503    1.078111    0.295104
C        2.886099    1.310073    0.153684
H        5.132847   -2.240558    0.276190
H        2.925631   -2.936378    0.011497
H        6.007474   -0.084737    0.445849
H        4.875244    1.968266    0.392674
C        0.879934    2.300583   -0.031454
H        0.068224    3.011945   -0.096166
C        2.230820    2.561021    0.124591
H        2.697258    3.532895    0.208250
N        0.621908    0.958760   -0.104720
Cl       0.410459   -1.950153   -0.229094
Ni      -0.987092   -0.001946   -0.315826
C       -3.161326    0.147566   -0.532811
C       -2.291799    1.347553   -0.411169
H       -3.595992    0.037843   -1.533222
H       -2.465912   -0.813224   -0.512351
H       -2.357498    1.912918    0.520475
H       -2.163273    1.972133   -1.296021
C       -4.193758   -0.124132    0.582723
H       -3.684249    0.028941    1.544778
C       -4.712467   -1.567043    0.528305
H       -3.901295   -2.296145    0.650537
H       -5.438935   -1.745517    1.327151
H       -5.212750   -1.772607   -0.426109
C       -5.342822    0.890170    0.471898
H       -5.874978    0.778485   -0.480850
H       -6.067261    0.732343    1.277295
H       -4.983296    1.922711    0.539839

34
Ni-L-t_148, G=-1227.551774 a.u.
C        3.026234   -2.090639    0.105106
C        1.906853   -1.302027   -0.011110
C        1.961724    0.111946    0.026200
C        3.249160    0.713300    0.191909
C        4.400267   -0.108639    0.311510
C        4.291333   -1.479551    0.269212
H        2.939131   -3.171449    0.070890
C        3.316243    2.127803    0.228913
H        5.368800    0.365763    0.436734
H        5.171797   -2.106720    0.360572
C        2.163608    2.869237    0.106573
C        0.935678    2.202767   -0.052830
H        4.281345    2.610540    0.353594
H        2.177866    3.953025    0.129963
H        0.019426    2.770349   -0.150564
N        0.819463    0.874824   -0.093290
Cl       0.325882   -2.069390   -0.217850
Ni      -0.858606   -0.035256   -0.312140
C       -3.030470    0.183689   -0.543154
C       -2.127097    1.355328   -0.424317
H       -3.460578    0.077304   -1.545955
H       -2.360447   -0.796172   -0.512912
H       -2.184148    1.928037    0.503869
H       -1.978017    1.969491   -1.313773
C       -4.074776   -0.056019    0.568964
H       -3.566411    0.089955    1.532719
C       -4.629133   -1.485791    0.519768
H       -3.837675   -2.234453    0.651975
H       -5.364668   -1.640420    1.315190
H       -5.128780   -1.684583   -0.436359
C       -5.197064    0.986598    0.445380
H       -5.726484    0.883031   -0.509742
H       -5.929693    0.851122    1.247364
H       -4.812093    2.010175    0.510096

34
Ni-L-t_149, G=-867.154676 a.u.
C        4.189758   -1.771753    0.132072
C        2.834865   -2.065237   -0.037282
C        1.802776   -1.143261   -0.091423
C        4.836900   -0.535138    0.284381
C        1.813320    0.239214   -0.000290
C        4.297716    0.750733    0.308049
C        2.954995    1.128453    0.183634
H        4.842997   -2.640251    0.147768
H        2.544921   -3.107006   -0.137577
H        5.915631   -0.591498    0.400277
H        5.007212    1.564859    0.439360
C        1.026398    2.279665    0.043715
H        0.271775    3.053857    0.009526
C        2.396925    2.427098    0.205344
H        2.934970    3.357271    0.324910
N        0.667663    0.966270   -0.080380
F        0.538649   -1.661613   -0.265864
Ni      -0.929737    0.009633   -0.323327
C       -3.110211    0.036591   -0.548120
C       -2.297533    1.278874   -0.392787
H       -3.539530   -0.063184   -1.551879
H       -2.373580   -0.882969   -0.548808
H       -2.395300    1.819111    0.551083
H       -2.197729    1.932284   -1.260603
C       -4.134142   -0.303460    0.556374
H       -3.633717   -0.153860    1.523816
C       -4.592029   -1.764955    0.463899
H       -3.751015   -2.462230    0.569068
H       -5.311611   -1.993923    1.256083
H       -5.081844   -1.966691   -0.496722
C       -5.323577    0.665192    0.466693
H       -5.848746    0.554770   -0.490061
H       -6.042514    0.458335    1.265863
H       -5.007745    1.709942    0.560933

34
Ni-L-t_150, G=-867.188006 a.u.
C        2.733452   -2.314223    0.011084
C        1.730184   -1.391893   -0.070338
C        1.935407   -0.002996    0.013540
C        3.269923    0.462535    0.194052
C        4.321779   -0.488658    0.280504
C        4.058009   -1.838692    0.191194
H        2.514842   -3.374144   -0.060890
C        3.452514    1.866281    0.274928
H        5.338895   -0.135091    0.418006
H        4.866797   -2.558522    0.257892
C        2.362392    2.704359    0.178299
C        1.076565    2.156371    0.000207
H        4.452270    2.268206    0.412316
H        2.471682    3.781481    0.236354
H        0.207579    2.798805   -0.078107
N        0.857985    0.845945   -0.080700
F        0.416880   -1.789455   -0.246464
Ni      -0.803248   -0.055120   -0.321980
C       -2.980760    0.081121   -0.557287
C       -2.109414    1.282041   -0.414950
H       -3.409209   -0.013935   -1.561890
H       -2.286461   -0.873257   -0.543641
H       -2.188523    1.839072    0.521387
H       -1.979302    1.918367   -1.292005
C       -4.021922   -0.200865    0.547689
H       -3.518465   -0.061897    1.515171
C       -4.543344   -1.641813    0.470356
H       -3.734612   -2.374364    0.587438
H       -5.275108   -1.828868    1.262301
H       -5.038317   -1.833095   -0.489706
C       -5.166947    0.818472    0.441498
H       -5.692879    0.720243   -0.516113
H       -5.897214    0.652211    1.239806
H       -4.805876    1.849380    0.525531

36
Ni-L-t_151, G=-823.241301 a.u.
C       -3.289259   -1.515437    0.292220
C       -1.955481   -0.952770    0.091770
C       -4.358749   -0.673510    0.363045
C       -1.902841    0.489483   -0.013805
C       -3.039474    1.363589    0.062078
C       -4.260569    0.781755    0.249888
C       -2.470806    2.694901   -0.100425
H       -3.003810    3.635386   -0.102280
C       -1.125849    2.513902   -0.250644
H       -5.348733   -1.093561    0.511793
H       -5.174800    1.365067    0.319293
H       -0.353918    3.256326   -0.397396
N       -0.777987    1.141028   -0.195662
H       -3.433787   -2.584789    0.383783
C       -0.622823   -2.981587    0.067284
H       -0.157234   -3.329415   -0.860433
H        0.065811   -3.209762    0.887016
H       -1.560991   -3.517294    0.223599
N       -0.789550   -1.538073   -0.010279
Ni       0.648610   -0.264311   -0.278469
C        2.821563   -0.056248   -0.552419
C        2.172234   -1.381061   -0.393778
H        3.204817    0.114285   -1.565386
H        1.969261    0.776045   -0.523496
H        2.366245   -1.914044    0.539499
H        2.143495   -2.035053   -1.266539
C        3.817608    0.410903    0.531670
H        3.366833    0.186863    1.509149
C        4.074988    1.921117    0.447751
H        3.152151    2.499164    0.584527
H        4.779117    2.235875    1.224287
H        4.507562    2.195894   -0.522258
C        5.123620   -0.388412    0.402346
H        5.604136   -0.201257   -0.565892
H        5.828988   -0.093016    1.185786
H        4.951581   -1.466439    0.491775

38
Ni-L-t_152, G=-862.173725 a.u.
C       -4.077615    1.648711    0.207015
C       -2.737702    1.923508    0.043301
C       -1.626813    1.017544   -0.056746
C       -4.794501    0.426361    0.328109
C       -1.807883   -0.409215    0.008512
C       -4.298015   -0.857560    0.310336
C       -2.949285   -1.251725    0.166293
H       -4.710086    2.534855    0.252616
H       -5.870110    0.530799    0.449432
H       -5.020624   -1.665410    0.418811
C       -1.066913   -2.484705   -0.015133
H       -0.326703   -3.270940   -0.077640
C       -2.435281   -2.585221    0.146786
H       -3.014369   -3.494721    0.241444
N       -0.690616   -1.169430   -0.098300
N       -0.359016    1.394648   -0.215382
C       -0.027954    2.808086   -0.301136
H       -0.515132    3.302798   -1.155485
H       -0.308153    3.361542    0.608402
H        1.051510    2.915605   -0.431957
H       -2.487906    2.977854   -0.018546
Ni       0.858881   -0.149068   -0.307758
C        3.045327   -0.202875   -0.533311
C        2.233984   -1.451277   -0.417706
H        3.490771   -0.067566   -1.527162
H        2.315461    0.726370   -0.505396
H        2.370341   -2.025622    0.501574
H        2.183458   -2.084713   -1.304619
C        4.069238    0.101539    0.579249
H        3.568966   -0.085927    1.540066
C        4.524195    1.567164    0.551054
H        3.677635    2.252953    0.680598
H        5.243189    1.771653    1.352461
H        5.012079    1.810212   -0.402065
C        5.267278   -0.852480    0.464959
H        5.798688   -0.699800   -0.483665
H        5.981864   -0.680122    1.278036
H        4.949521   -1.899560    0.506612

38
Ni-L-t_153, G=-862.191368 a.u.
C       -2.679546    2.164612    0.089094
C       -1.605075    1.260052   -0.032769
C       -1.943672   -0.143176    0.028281
C       -3.283980   -0.598916    0.201105
C       -4.322326    0.357912    0.318129
C       -3.997256    1.703334    0.259735
H       -2.493553    3.232207    0.051527
C       -3.474638   -2.002450    0.242120
H       -5.348055    0.027495    0.450191
H       -4.791310    2.441802    0.348988
C       -2.398242   -2.857654    0.117931
C       -1.107574   -2.324146   -0.049438
H       -4.479940   -2.396276    0.372344
H       -2.527617   -3.934847    0.146966
H       -0.238171   -2.962189   -0.150301
N       -0.894668   -1.009891   -0.091668
N       -0.295396    1.532819   -0.200581
C        0.098222    2.924243   -0.273395
H       -0.153928    3.482208    0.644905
H        1.180514    2.995844   -0.415562
H       -0.381995    3.454263   -1.113941
Ni       0.752805   -0.082031   -0.306738
C        2.927820   -0.270248   -0.544506
C        2.052120   -1.472727   -0.433943
H        3.374234   -0.149474   -1.539710
H        2.248236    0.699125   -0.507950
H        2.169594   -2.061152    0.479924
H        1.971507   -2.096738   -1.326328
C        3.970010   -0.023891    0.565583
H        3.464943   -0.192757    1.527353
C        4.495752    1.417984    0.544721
H        3.684344    2.143039    0.682779
H        5.227491    1.580883    1.344088
H        4.990932    1.643099   -0.409013
C        5.119227   -1.034891    0.439437
H        5.653256   -0.902234   -0.510694
H        5.845002   -0.902403    1.250034
H        4.751371   -2.065727    0.476312

42
Ni-L-t_154, G=-901.834029 a.u.
C       -4.184580   -1.455069   -0.241824
C       -2.830639   -1.763482   -0.087797
C       -1.739853   -0.894390    0.013910
C       -4.832429   -0.215357   -0.337462
C       -1.795747    0.497270   -0.019986
C       -4.281637    1.063652   -0.302704
C       -2.934702    1.410673   -0.162295
H       -4.841779   -2.319717   -0.296227
H       -2.604689   -2.824801   -0.041840
H       -5.911700   -0.261973   -0.454446
H       -4.979544    1.893148   -0.395348
N       -0.654045    1.227634    0.090570
C       -1.000888    2.543350    0.027292
H       -0.241337    3.310543    0.095808
N       -0.377448   -1.434649    0.173471
C       -0.264040   -2.225379    1.435264
H       -0.540362   -1.595100    2.283149
H       -0.905253   -3.115216    1.420971
H        0.773586   -2.546510    1.551288
C        0.001838   -2.272833   -1.002540
H       -0.084878   -1.677760   -1.914061
H        1.039425   -2.591997   -0.880859
H       -0.629546   -3.165409   -1.091086
C       -2.372596    2.704888   -0.126022
H       -2.907124    3.641725   -0.202844
Ni       0.900315    0.211595    0.285567
C        3.082658    0.294960    0.526621
C        2.250979    1.523359    0.415937
H        3.501004    0.148682    1.529497
H        2.354312   -0.645468    0.470705
H        2.361250    2.105025   -0.501646
H        2.154419    2.142816    1.308481
C        4.127002    0.012704   -0.573951
H        3.641583    0.201043   -1.542406
C        4.603583   -1.445484   -0.542090
H        3.773540   -2.148868   -0.692156
H        5.338093   -1.631708   -1.331999
H        5.080269   -1.685858    0.416419
C        5.305541    0.987244   -0.424615
H        5.817566    0.839545    0.534386
H        6.038814    0.824993   -1.221357
H        4.977024    2.030660   -0.475027

42
Ni-L-t_155, G=-901.872761 a.u.
C       -2.787169   -1.996363   -0.126266
C       -1.717140   -1.132992   -0.009228
C       -1.941249    0.265368   -0.041665
C       -3.263809    0.775097   -0.194843
C       -4.340258   -0.141454   -0.312367
C       -4.103028   -1.497570   -0.278143
H       -2.632043   -3.070660   -0.103342
C       -3.425312    2.183526   -0.220405
H       -5.349485    0.242105   -0.429023
H       -4.926565   -2.198493   -0.367899
C       -2.322700    2.999512   -0.098777
C       -1.047578    2.418339    0.050056
H       -4.420136    2.604519   -0.335856
H       -2.412219    4.079969   -0.114416
H       -0.165105    3.038644    0.148482
N       -0.855932    1.102849    0.078401
N       -0.329409   -1.575578    0.149428
C       -0.164498   -2.372614    1.401336
H       -0.755337   -3.296029    1.369515
H        0.889687   -2.635423    1.517750
H       -0.483042   -1.773450    2.256870
C        0.110169   -2.376937   -1.031121
H        1.164015   -2.638706   -0.909366
H       -0.472397   -3.301178   -1.127662
H       -0.010717   -1.781634   -1.938532
Ni       0.773673    0.153629    0.275992
C        2.950931    0.355964    0.539166
C        2.055770    1.537210    0.430095
H        3.362595    0.220034    1.546260
H        2.272578   -0.620141    0.463395
H        2.147442    2.131395   -0.482124
H        1.922268    2.143382    1.327633
C        4.022287    0.138678   -0.550520
H        3.539354    0.307711   -1.523779
C        4.576851   -1.291723   -0.522044
H        3.788789   -2.038211   -0.688320
H        5.330557   -1.431199   -1.303386
H        5.053674   -1.512919    0.440953
C        5.144069    1.174738   -0.378864
H        5.650764    1.048288    0.585934
H        5.895330    1.057470   -1.166619
H        4.760535    2.199338   -0.427513

32
Ni-L-t_156, G=-803.818563 a.u.
C       -3.174110   -1.840745    0.300321
C       -1.895069   -1.159750    0.093489
C       -4.302886   -1.082475    0.380190
C       -1.958851    0.275918   -0.005973
C       -3.145057    1.062507    0.077977
C       -4.316985    0.387742    0.270856
C       -2.660605    2.433967   -0.085618
H       -3.251328    3.339912   -0.083049
C       -1.303865    2.341473   -0.243618
H       -5.260242   -1.571316    0.533075
H       -5.274987    0.894876    0.348276
H       -0.583190    3.133035   -0.392538
N       -0.871955    0.996271   -0.193013
H       -3.193398   -2.921851    0.383867
O       -0.764382   -1.699143   -0.004778
Ni       0.628232   -0.350871   -0.284215
C        2.803611   -0.205209   -0.556344
C        2.121045   -1.503339   -0.395527
H        3.188831   -0.039588   -1.569401
H        1.954917    0.650901   -0.538168
H        2.251632   -2.038072    0.547222
H        2.023955   -2.156161   -1.263843
C        3.793157    0.255116    0.535264
H        3.330520    0.040131    1.508941
C        4.072329    1.761078    0.446919
H        3.157022    2.353285    0.574225
H        4.774498    2.068255    1.228075
H        4.516962    2.025833   -0.520349
C        5.088064   -0.564839    0.418558
H        5.578597   -0.389889   -0.546826
H        5.791179   -0.275000    1.205984
H        4.898612   -1.639399    0.512870

34
Ni-L-t_157, G=-842.783571 a.u.
C        3.952512   -1.925078    0.102718
C        2.599082   -2.119060   -0.071795
C        1.556553   -1.140398   -0.125959
C        4.725504   -0.744207    0.278438
C        1.804440    0.259139    0.003316
C        4.305120    0.568604    0.321759
C        2.982283    1.046899    0.198743
H        4.541274   -2.841432    0.107311
H        2.247452   -3.141367   -0.186596
H        5.794266   -0.909211    0.393494
H        5.075659    1.324492    0.466672
C        1.144618    2.353873    0.072490
H        0.440664    3.175212    0.046581
C        2.521101    2.394038    0.238887
H        3.131093    3.277840    0.373720
O        0.332486   -1.499442   -0.297583
N        0.712154    1.066878   -0.069412
Ni      -0.846674    0.064940   -0.326208
C       -3.033628    0.047908   -0.554480
C       -2.257413    1.317889   -0.389638
H       -3.481920   -0.053877   -1.550932
H       -2.282455   -0.855034   -0.571535
H       -2.410524    1.853060    0.550584
H       -2.224586    1.986721   -1.251358
C       -4.042545   -0.329092    0.549837
H       -3.541199   -0.168457    1.515065
C       -4.455142   -1.804814    0.461684
H       -3.587794   -2.469930    0.552735
H       -5.160386   -2.063370    1.259664
H       -4.945496   -2.019908   -0.496821
C       -5.266604    0.595659    0.481572
H       -5.799101    0.468353   -0.470143
H       -5.971374    0.368835    1.289752
H       -4.978943    1.648980    0.566749

34
Ni-L-t_158, G=-842.802707 a.u.
C        2.536827   -2.360276   -0.013807
C        1.519177   -1.401996   -0.101750
C        1.922034   -0.026298    0.012247
C        3.278202    0.367714    0.204071
C        4.265419   -0.643932    0.285844
C        3.877541   -1.970225    0.176471
H        2.272597   -3.410129   -0.095541
C        3.522559    1.761205    0.296957
H        5.306391   -0.371454    0.431754
H        4.635968   -2.747340    0.239105
C        2.477851    2.658391    0.201989
C        1.164504    2.182159    0.012547
H        4.540602    2.114538    0.443333
H        2.647345    3.728062    0.270674
H        0.321143    2.858420   -0.065956
N        0.900743    0.882991   -0.078290
O        0.249490   -1.655542   -0.277488
Ni      -0.744285   -0.025167   -0.329166
C       -2.928156    0.102023   -0.563958
C       -2.076718    1.324317   -0.416767
H       -3.380898    0.011585   -1.559498
H       -2.233644   -0.846426   -0.568004
H       -2.207723    1.883176    0.513845
H       -2.011499    1.977564   -1.289532
C       -3.957474   -0.200666    0.544574
H       -3.448268   -0.053746    1.507933
C       -4.451402   -1.652389    0.478449
H       -3.622426   -2.362895    0.581238
H       -5.170706   -1.858418    1.279144
H       -4.952237   -1.854479   -0.477445
C       -5.127833    0.789960    0.460306
H       -5.666386    0.677420   -0.489842
H       -5.844344    0.615270    1.271086
H       -4.782254    1.827003    0.529250

38
Ni-L-t_159, G=-882.420893 a.u.
C       -4.185349    1.551161    0.212346
C       -2.835213    1.872383    0.053417
C       -1.752825    0.994398   -0.039456
C       -4.833691    0.312769    0.321507
C       -1.799283   -0.406016    0.007716
C       -4.280250   -0.963844    0.298582
C       -2.931430   -1.308566    0.159608
H       -4.843710    2.415255    0.258995
H       -5.912499    0.361380    0.439356
H       -4.974916   -1.794907    0.400147
O       -0.461064    1.450302   -0.195536
N       -0.656234   -1.129813   -0.097687
C       -1.001417   -2.451184   -0.020998
H       -0.240281   -3.216888   -0.083416
C       -2.368087   -2.608353    0.135225
H       -2.906139   -3.542151    0.222143
C       -0.184197    2.869125   -0.278249
H       -0.491342    3.366625    0.644977
H        0.894466    2.946719   -0.400431
H       -0.689417    3.300883   -1.145750
H       -2.617420    2.932329   -0.002668
Ni       0.913705   -0.133054   -0.302756
C        3.097318   -0.189850   -0.531127
C        2.267882   -1.423173   -0.418469
H        3.524544   -0.053732   -1.531534
H        2.366667    0.741140   -0.492067
H        2.368278   -1.998856    0.503813
H        2.168849   -2.045591   -1.308632
C        4.128722    0.100206    0.579555
H        3.633360   -0.085678    1.543227
C        4.597580    1.560707    0.545458
H        3.761947    2.258960    0.687227
H        5.324094    1.753220    1.341097
H        5.081424    1.800007   -0.409663
C        5.312246   -0.870571    0.445137
H        5.833984   -0.724091   -0.508732
H        6.036023   -0.702400    1.249141
H        4.988465   -1.915591    0.496519

38
Ni-L-t_160, G=-882.405364 a.u.
C       -4.203867    1.269909    0.176573
C       -2.798938    1.465444    0.010612
C       -1.803877    0.500199   -0.035758
C       -4.835918    0.068838    0.322659
C       -1.741570   -0.934240    0.047872
C       -4.259198   -1.242840    0.343537
C       -2.966078   -1.682167    0.229901
H       -4.813026    2.169635    0.185201
H       -5.915656    0.097543    0.438755
H       -4.988674   -2.039001    0.474312
O       -0.587407    1.121806   -0.209034
N       -0.541941   -1.486440   -0.049750
H       -2.840121   -2.756845    0.284584
C       -0.410613   -2.943776    0.025513
H        0.637360   -3.214676   -0.073915
H       -0.771613   -3.327729    0.987882
H       -0.967451   -3.436540   -0.781324
C       -0.809352    2.485214   -0.273651
C       -2.129168    2.737203   -0.145264
H       -2.601017    3.709766   -0.156984
H        0.069023    3.096185   -0.410336
Ni       0.915332   -0.288087   -0.287946
C        3.090338   -0.052076   -0.532798
C        2.433179   -1.381739   -0.390867
H        3.489397    0.120328   -1.539299
H        2.242416    0.771380   -0.504932
H        2.615942   -1.920620    0.541331
H        2.415297   -2.029267   -1.268802
C        4.079649    0.394580    0.564558
H        3.618320    0.163230    1.535276
C        4.349182    1.903600    0.499688
H        3.428779    2.486748    0.635171
H        5.048020    2.206027    1.285855
H        4.791793    2.186548   -0.463462
C        5.381284   -0.412431    0.438915
H        5.873676   -0.216523   -0.521636
H        6.080446   -0.133285    1.233768
H        5.200330   -1.490143    0.512626

38
Ni-L-t_161, G=-882.456111 a.u.
C       -2.772154    2.112214    0.095216
C       -1.720548    1.231934   -0.017151
C       -1.938614   -0.169977    0.028523
C       -3.262235   -0.666753    0.192731
C       -4.335413    0.256290    0.307565
C       -4.088006    1.608355    0.258984
H       -2.616208    3.183783    0.061249
C       -3.424238   -2.074341    0.230585
H       -5.345765   -0.120022    0.432867
H       -4.906379    2.315505    0.346257
C       -2.323898   -2.895140    0.110048
C       -1.048121   -2.321521   -0.049392
H       -4.419051   -2.492745    0.354504
H       -2.417925   -3.975037    0.135120
H       -0.168252   -2.945770   -0.146421
N       -0.853748   -1.005425   -0.089436
C       -0.054404    2.988652   -0.252073
H       -0.339940    3.487708    0.677865
H        1.025409    3.030803   -0.382938
H       -0.554818    3.447874   -1.108863
O       -0.392251    1.586135   -0.180132
Ni       0.791147   -0.071222   -0.298338
C        2.970404   -0.245587   -0.541467
C        2.079186   -1.432847   -0.432369
H        3.395260   -0.121014   -1.544391
H        2.286454    0.721150   -0.489437
H        2.159977   -2.019795    0.485353
H        1.947681   -2.042997   -1.327508
C        4.022208   -0.013449    0.564042
H        3.525261   -0.182415    1.530023
C        4.560597    1.423014    0.536570
H        3.761184    2.159731    0.691063
H        5.301973    1.573445    1.327479
H        5.047870    1.646069   -0.420686
C        5.156226   -1.039475    0.413187
H        5.677177   -0.911491   -0.543716
H        5.893308   -0.911771    1.212469
H        4.782960   -2.068120    0.460297

36
Ni-L-t_162, G=-1109.847578 a.u.
C        3.610271    1.090518    0.294990
C        2.218855    0.763857    0.109588
C        4.542808    0.086834    0.344709
C        1.892831   -0.636134   -0.014611
C        2.882102   -1.680113    0.038969
C        4.193181   -1.309738    0.217732
C        2.130801   -2.905137   -0.126974
H        2.520787   -3.913130   -0.143329
C        0.821854   -2.527749   -0.260628
H        5.589044    0.339430    0.484617
H        4.988095   -2.049306    0.266933
H       -0.047500   -3.154605   -0.404948
N        0.670705   -1.131472   -0.191760
H        3.918159    2.125913    0.394808
C        1.061553    3.510952    0.131015
H        2.116220    3.749575    0.288283
H        0.712504    3.995952   -0.787514
H        0.471632    3.903733    0.966522
P        0.800750    1.705242    0.000011
Ni      -0.770671    0.231342   -0.288857
C       -2.960025   -0.010390   -0.561357
C       -2.319968    1.326994   -0.414788
H       -3.363482   -0.172040   -1.568029
H       -2.121269   -0.840778   -0.548156
H       -2.522898    1.867679    0.511874
H       -2.305630    1.975128   -1.292133
C       -3.944655   -0.463064    0.541152
H       -3.475348   -0.240571    1.510450
C       -4.214031   -1.971465    0.465493
H       -3.293448   -2.555604    0.590205
H       -4.908764   -2.278784    1.253371
H       -4.663197   -2.245713   -0.497073
C       -5.247010    0.344769    0.432484
H       -5.745323    0.157682   -0.526718
H       -5.940725    0.056501    1.228843
H       -5.067658    1.422243    0.515525

42
Ni-L-t_163, G=-1188.468319 a.u.
C        4.432928    0.998652   -0.310082
C        3.126345    1.472697   -0.162801
C        1.930537    0.755781   -0.030458
C        4.912673   -0.316576   -0.366480
C        1.793983   -0.634913   -0.017975
C        4.198258   -1.509744   -0.288565
C        2.819519   -1.684141   -0.134341
H        5.194087    1.771109   -0.393655
H        3.037922    2.556623   -0.150408
H        5.987938   -0.418030   -0.487105
H        4.783361   -2.424742   -0.355570
N        0.570505   -1.236485    0.118286
C        0.777951   -2.584365    0.093659
H       -0.058062   -3.263552    0.187085
C        0.537265    2.757778    1.593545
H        0.709625    2.172015    2.500984
H        1.375301    3.445692    1.443319
H       -0.376265    3.344950    1.733145
C        0.214831    2.766523   -1.294380
H        0.180684    2.186616   -2.221099
H       -0.705301    3.355773   -1.224376
H        1.066833    3.452787   -1.329419
C        2.119563   -2.904809   -0.057349
H        2.544767   -3.897896   -0.106285
P        0.298217    1.626695    0.154918
Ni      -1.019715   -0.221955    0.302285
C       -3.183270   -0.425391    0.534378
C       -2.319838   -1.618662    0.449437
H       -3.612355   -0.271295    1.531432
H       -2.480398    0.557195    0.480231
H       -2.382091   -2.212033   -0.464350
H       -2.181415   -2.210627    1.354311
C       -4.214620   -0.175122   -0.586159
H       -3.709697   -0.366014   -1.543977
C       -4.718656    1.274069   -0.580541
H       -3.899178    1.989816   -0.725957
H       -5.443812    1.435007   -1.384543
H       -5.216087    1.516511    0.366872
C       -5.376826   -1.170215   -0.442765
H       -5.904779   -1.022579    0.507561
H       -6.101885   -1.029339   -1.251076
H       -5.027826   -2.207659   -0.477612

42
Ni-L-t_164, G=-1188.504312 a.u.
C        3.092108    1.701954   -0.197200
C        1.917742    0.983243   -0.051445
C        1.963339   -0.440602   -0.049151
C        3.223203   -1.100019   -0.197527
C        4.400878   -0.321256   -0.344351
C        4.338956    1.053647   -0.344492
H        3.065743    2.788491   -0.199628
C        3.250090   -2.516177   -0.192063
H        5.352676   -0.832639   -0.456448
H        5.242334    1.644457   -0.456923
C        2.075023   -3.214320   -0.045354
C        0.870155   -2.500838    0.095913
H        4.199529   -3.032497   -0.303667
H        2.051253   -4.298275   -0.035451
H       -0.061612   -3.037600    0.212457
N        0.793070   -1.170179    0.096568
C        0.048747    2.861027   -1.297086
H        0.051582    2.282026   -2.224877
H       -0.913820    3.375727   -1.213172
H        0.844613    3.611443   -1.340638
P        0.260415    1.731322    0.145766
C        0.396551    2.872381    1.588597
H        1.181213    3.620568    1.437115
H       -0.558230    3.388847    1.730532
H        0.617511    2.299967    2.493898
Ni      -0.884146   -0.218115    0.296330
C       -3.042630   -0.487932    0.546466
C       -2.151046   -1.656061    0.458483
H       -3.464643   -0.336548    1.546999
H       -2.360407    0.512608    0.482713
H       -2.207929   -2.252948   -0.453812
H       -1.993076   -2.240745    1.365371
C       -4.086875   -0.260943   -0.567044
H       -3.585760   -0.445080   -1.528154
C       -4.619685    1.177909   -0.561831
H       -3.816255    1.909449   -0.717577
H       -5.354924    1.320893   -1.359956
H       -5.113598    1.413888    0.389005
C       -5.227699   -1.278829   -0.410606
H       -5.750562   -1.138932    0.543634
H       -5.961973   -1.154364   -1.213217
H       -4.858425   -2.309219   -0.445750

32
Ni-L-t_165, G=-1126.801378 a.u.
C       -3.493136   -1.496757    0.314996
C       -2.130737   -1.030733    0.121445
C       -4.514718   -0.590262    0.363186
C       -1.959295    0.375397   -0.006716
C       -3.027874    1.321740    0.043064
C       -4.299686    0.844664    0.227199
C       -2.377274    2.611659   -0.133103
H       -2.849289    3.584621   -0.154359
C       -1.035385    2.343521   -0.267841
H       -5.532447   -0.938473    0.507796
H       -5.160652    1.506065    0.275459
H       -0.221766    3.039363   -0.417409
N       -0.779737    0.972704   -0.189828
H       -3.679229   -2.560394    0.418449
S       -0.762007   -2.004802    0.037291
Ni       0.700128   -0.334062   -0.274263
C        2.889444   -0.095440   -0.559930
C        2.247648   -1.425278   -0.393402
H        3.284465    0.058469   -1.571202
H        2.040976    0.732735   -0.551794
H        2.431635   -1.955304    0.543648
H        2.205731   -2.086005   -1.260722
C        3.873828    0.376911    0.533448
H        3.408323    0.165720    1.506928
C        4.138744    1.884743    0.435633
H        3.216970    2.468576    0.554775
H        4.834698    2.204935    1.217191
H        4.584522    2.146796   -0.531852
C        5.177846   -0.429567    0.431185
H        5.672406   -0.255268   -0.532300
H        5.873181   -0.127916    1.221095
H        5.000747   -1.505867    0.530819

34
Ni-L-t_166, G=-1165.756930 a.u.
C        4.308486   -1.523467    0.223007
C        2.989391   -1.904988    0.054222
C        1.816060   -1.111060   -0.052099
C        4.897728   -0.243377    0.340827
C        1.820394    0.305622    0.003438
C        4.275190    0.988587    0.315118
C        2.901047    1.254986    0.165123
H        5.014047   -2.351269    0.273515
H        2.811227   -2.975419   -0.008161
H        5.977850   -0.235345    0.467099
H        4.915794    1.862576    0.422859
C        0.929416    2.320308   -0.024559
H        0.133510    3.049605   -0.090122
C        2.287030    2.534599    0.141667
H        2.788681    3.488720    0.236042
N        0.645986    0.987517   -0.107538
S        0.290593   -1.908319   -0.262445
Ni      -0.943525    0.021724   -0.328535
C       -3.113383    0.164422   -0.536201
C       -2.273593    1.385986   -0.409559
H       -3.570897    0.055492   -1.527449
H       -2.407773   -0.793204   -0.539314
H       -2.371053    1.946445    0.522646
H       -2.193503    2.025830   -1.289304
C       -4.125730   -0.142066    0.586500
H       -3.607269    0.018224    1.542481
C       -4.605393   -1.599106    0.537260
H       -3.768603   -2.300440    0.639587
H       -5.315160   -1.805117    1.346329
H       -5.112851   -1.814832   -0.412159
C       -5.307673    0.835428    0.507157
H       -5.854039    0.711621   -0.437097
H       -6.014403    0.657781    1.325851
H       -4.972083    1.876289    0.566650

34
Ni-L-t_167, G=-1165.780487 a.u.
C        2.933989   -2.135199    0.099267
C        1.793046   -1.346426   -0.030198
C        1.963442    0.073012    0.025928
C        3.262289    0.648445    0.206489
C        4.388115   -0.202578    0.332908
C        4.212401   -1.570038    0.278652
H        2.825987   -3.214896    0.059065
C        3.359437    2.059815    0.249424
H        5.372203    0.236402    0.469990
H        5.070678   -2.230026    0.374570
C        2.227403    2.832177    0.119281
C        0.984212    2.196251   -0.053899
H        4.335555    2.519245    0.385295
H        2.269979    3.915901    0.147414
H        0.076682    2.776752   -0.158197
N        0.848073    0.872900   -0.099185
S        0.193386   -2.027297   -0.257092
Ni      -0.827517   -0.012827   -0.330504
C       -2.987330    0.216146   -0.546675
C       -2.113305    1.410650   -0.424322
H       -3.445214    0.113273   -1.538360
H       -2.309444   -0.765475   -0.547358
H       -2.202704    1.979077    0.504550
H       -2.017919    2.043343   -1.308565
C       -4.006593   -0.062512    0.577015
H       -3.485411    0.093148    1.532257
C       -4.515012   -1.510056    0.536953
H       -3.692301   -2.226429    0.646748
H       -5.230714   -1.695257    1.345809
H       -5.024582   -1.722406   -0.412089
C       -5.168115    0.938625    0.489735
H       -5.716251    0.819486   -0.454067
H       -5.878891    0.780600    1.308926
H       -4.811732    1.973012    0.542555

38
Ni-L-t_168, G=-1205.406528 a.u.
C        4.376705    1.196256   -0.535045
C        3.057179    1.645679   -0.439727
C        1.895246    0.902022   -0.208152
C        4.897118   -0.101892   -0.453210
C        1.790213   -0.480593   -0.045464
C        4.219787   -1.302827   -0.252606
C        2.847742   -1.501793   -0.073470
H        5.110946    1.978212   -0.713560
H        2.917547    2.715074   -0.573768
H        5.974575   -0.181881   -0.569129
H        4.832243   -2.201819   -0.230430
C        0.837220   -2.433629    0.283081
H        0.021760   -3.120756    0.462406
C        2.184381   -2.728733    0.140069
H        2.640239   -3.708111    0.188223
N        0.592827   -1.094315    0.174893
S        0.317981    1.791851   -0.180419
C        0.472476    2.771692    1.370815
H       -0.470465    3.312570    1.480994
H        0.631669    2.116534    2.228393
H        1.288005    3.490300    1.272412
Ni      -0.993628   -0.078519    0.252717
C       -3.165985   -0.218682    0.485995
C       -2.301223   -1.421453    0.530150
H       -3.609294    0.027061    1.458243
H       -2.463578    0.739569    0.345798
H       -2.365567   -2.106920   -0.316868
H       -2.178520   -1.921180    1.491624
C       -4.185072   -0.086612   -0.665848
H       -3.668795   -0.372044   -1.593469
C       -4.688820    1.355231   -0.812130
H       -3.868291    2.052859   -1.023569
H       -5.406292    1.431972   -1.635113
H       -5.195710    1.692282    0.100761
C       -5.346989   -1.065115   -0.433914
H       -5.887261   -0.821388    0.489296
H       -6.061781   -1.010259   -1.261384
H       -4.997202   -2.100256   -0.357767

38
Ni-L-t_169, G=-1205.442831 a.u.
C       -2.988940   -1.866545   -0.575704
C       -1.859381   -1.135381   -0.261031
C       -1.935901    0.274949   -0.100011
C       -3.206787    0.913890   -0.240079
C       -4.350917    0.130022   -0.543903
C       -4.244846   -1.231973   -0.710631
H       -2.911536   -2.939596   -0.723844
C       -3.270632    2.318434   -0.067232
H       -5.310723    0.627427   -0.648493
H       -5.119638   -1.826587   -0.952557
C       -2.123707    3.020152    0.224039
C       -0.906394    2.323718    0.335379
H       -4.226599    2.824784   -0.167275
H       -2.132771    4.095128    0.364913
H        0.007118    2.860632    0.555058
N       -0.797210    1.004333    0.179347
S       -0.263485   -1.936217   -0.094989
C       -0.401351   -2.710398    1.572319
H       -1.174305   -3.480547    1.545567
H        0.565383   -3.175925    1.779326
H       -0.629280   -1.961620    2.332350
Ni       0.867564    0.046593    0.264910
C        3.042483    0.260519    0.467546
C        2.142440    1.434078    0.519967
H        3.507600    0.031437    1.433765
H        2.364562   -0.718238    0.344947
H        2.175851    2.117762   -0.330736
H        2.023740    1.933469    1.482772
C        4.044168    0.148101   -0.701692
H        3.504147    0.413770   -1.621648
C        4.583578   -1.280826   -0.848000
H        3.778896   -2.001495   -1.041727
H        5.288918   -1.342954   -1.682545
H        5.114834   -1.598352    0.057970
C        5.183025    1.159087   -0.495344
H        5.745187    0.936096    0.419953
H        5.884839    1.117233   -1.334540
H        4.807186    2.185165   -0.420075

32
Ni-L-t_170, G=-1189.047030 a.u.
C        3.373825   -1.723433    0.145299
C        2.138892   -1.121023    0.006651
C        1.990023    0.259160    0.032246
C        3.125403    1.106647    0.204495
C        4.389597    0.503762    0.346952
C        4.500076   -0.883776    0.316565
H        5.279686    1.113569    0.480165
H        5.476170   -1.347913    0.426588
C        1.227461    2.311193   -0.000694
H        0.486521    3.096992   -0.071106
N        0.840518    0.991015   -0.091946
C        2.592218    2.436033    0.178119
H        3.141856    3.362767    0.277658
H        3.479772   -2.802624    0.123908
Cl       0.611669   -2.036065   -0.219701
Ni      -0.725126    0.026134   -0.319342
C       -2.909837    0.158268   -0.554223
C       -2.029219    1.362172   -0.425827
H       -3.360946    0.067465   -1.550136
H       -2.234431   -0.800582   -0.540989
H       -2.115413    1.933047    0.500579
H       -1.912912    1.992345   -1.308019
C       -3.947654   -0.092827    0.559037
H       -3.433623    0.048949    1.520290
C       -4.493454   -1.526272    0.509686
H       -3.692279   -2.266509    0.626639
H       -5.221382   -1.695115    1.310795
H       -4.998622   -1.723621   -0.444717
C       -5.081624    0.938328    0.459703
H       -5.622543    0.834457   -0.489877
H       -5.804299    0.798246    1.271288
H       -4.700286    1.963377    0.518990

32
Ni-L-t_171, G=-828.677239 a.u.
C        3.087100   -2.009492    0.028312
C        1.950892   -1.243732   -0.072118
C        1.979362    0.135280    0.021872
C        3.198321    0.834489    0.229292
C        4.379087    0.066997    0.335840
C        4.311183   -1.319552    0.236104
H        5.340474    0.548741    0.494724
H        5.221943   -1.905950    0.318551
C        1.438966    2.252312    0.087322
H        0.789825    3.118125    0.056989
N        0.912136    0.989639   -0.064813
C        2.811962    2.214795    0.267459
H        3.457398    3.071745    0.408637
H        3.048603   -3.090598   -0.047828
F        0.670419   -1.779159   -0.277917
Ni      -0.649711    0.045953   -0.328732
C       -2.840683    0.068457   -0.567731
C       -2.010849    1.309876   -0.401289
H       -3.290734   -0.006427   -1.565471
H       -2.127949   -0.854659   -0.584330
H       -2.128707    1.850972    0.539638
H       -1.926157    1.971736   -1.263969
C       -3.867478   -0.254692    0.537025
H       -3.358181   -0.122882    1.502294
C       -4.357735   -1.705965    0.443693
H       -3.528297   -2.417975    0.536708
H       -5.077066   -1.927477    1.239712
H       -4.856715   -1.892985   -0.516003
C       -5.039984    0.734936    0.468881
H       -5.577854    0.638692   -0.483217
H       -5.755574    0.543150    1.276115
H       -4.698687    1.771809    0.558937

40
Ni-L-t_172, G=-863.346544 a.u.
C       -3.331462   -1.196344    0.332580
C       -2.038413   -0.735016    0.117925
C       -1.827893    0.629428   -0.020179
C       -2.869567    1.595687    0.044933
C       -4.176430    1.116067    0.263451
C       -4.387535   -0.255282    0.402685
H       -3.548205   -2.255151    0.446682
H       -5.020497    1.799264    0.324625
H       -5.396404   -0.623101    0.571158
C       -0.854082    2.551002   -0.310729
H       -0.040482    3.247269   -0.480899
C       -0.583871   -2.318225    1.266297
H        0.346412   -2.884196    1.184422
H       -0.514445   -1.619146    2.101632
H       -1.415350   -3.010841    1.448437
N       -0.606028    1.199532   -0.234683
N       -0.807998   -1.550426    0.011421
C       -0.905063   -2.485893   -1.142381
H        0.025718   -3.050131   -1.231582
H       -1.741193   -3.183077   -1.003873
H       -1.071207   -1.908140   -2.053348
C       -2.200656    2.847214   -0.148901
H       -2.643594    3.834641   -0.168448
Ni       0.682908   -0.232908   -0.287822
C        2.847692   -0.010406   -0.560985
C        2.222770   -1.353155   -0.382789
H        3.253713    0.146699   -1.568335
H        1.994797    0.811874   -0.559757
H        2.469812   -1.867444    0.549979
H        2.261597   -2.021876   -1.245455
C        3.828502    0.485801    0.521628
H        3.374643    0.261865    1.497698
C        4.054579    2.001314    0.433473
H        3.115650    2.554527    0.556348
H        4.746054    2.340172    1.213028
H        4.486587    2.279475   -0.536766
C        5.155023   -0.281317    0.417766
H        5.643893   -0.086656   -0.545782
H        5.846225    0.028762    1.209760
H        5.001472   -1.362367    0.503684

34
Ni-L-t_173, G=-842.783571 a.u.
C        3.952512   -1.925078    0.102718
C        2.599082   -2.119060   -0.071795
C        1.556553   -1.140398   -0.125959
C        4.725504   -0.744207    0.278438
C        1.804440    0.259139    0.003316
C        4.305120    0.568603    0.321758
C        2.982282    1.046899    0.198743
H        4.541273   -2.841432    0.107310
H        2.247452   -3.141367   -0.186596
H        5.794266   -0.909211    0.393494
H        5.075659    1.324492    0.466672
C        1.144618    2.353873    0.072490
H        0.440664    3.175212    0.046581
C        2.521100    2.394038    0.238887
H        3.131093    3.277839    0.373720
O        0.332486   -1.499442   -0.297583
N        0.712153    1.066878   -0.069412
Ni      -0.846674    0.064940   -0.326208
C       -3.033628    0.047908   -0.554480
C       -2.257413    1.317889   -0.389638
H       -3.481919   -0.053877   -1.550932
H       -2.282454   -0.855033   -0.571535
H       -2.410524    1.853060    0.550584
H       -2.224586    1.986721   -1.251358
C       -4.042545   -0.329092    0.549837
H       -3.541199   -0.168457    1.515065
C       -4.455141   -1.804814    0.461684
H       -3.587793   -2.469930    0.552734
H       -5.160385   -2.063370    1.259664
H       -4.945495   -2.019909   -0.496821
C       -5.266603    0.595659    0.481572
H       -5.799101    0.468353   -0.470143
H       -5.971373    0.368835    1.289752
H       -4.978943    1.648979    0.566750

36
Ni-L-t_174, G=-843.934807 a.u.
C       -3.098603    1.768979    0.128894
C       -1.928211    1.044096   -0.002853
C       -1.966431   -0.344688    0.037933
C       -3.164263   -1.079551    0.211647
C       -4.361643   -0.340565    0.347183
C       -4.311738    1.047756    0.304361
H       -5.315930   -0.843377    0.483103
H       -5.231610    1.617158    0.408053
C       -1.370527   -2.446877    0.012287
H       -0.700347   -3.294705   -0.054058
N       -0.878311   -1.165557   -0.083438
O       -0.620815    1.526341   -0.182849
C       -2.745510   -2.451064    0.191149
H       -3.369757   -3.329209    0.293761
C       -0.436382    2.936990   -0.273904
H        0.631714    3.105158   -0.418469
H       -0.994971    3.341083   -1.125653
H       -0.767520    3.425756    0.649260
H       -3.113048    2.853358    0.102459
Ni       0.660717   -0.161225   -0.305326
C        2.853272   -0.202063   -0.552813
C        2.015142   -1.440517   -0.435587
H        3.296211   -0.081148   -1.549428
H        2.143685    0.729011   -0.518867
H        2.138277   -2.021764    0.480470
H        1.930394   -2.065919   -1.324988
C        3.891086    0.067344    0.555729
H        3.391034   -0.109798    1.518508
C        4.385689    1.519891    0.528652
H        3.559200    2.228698    0.666240
H        5.114138    1.701695    1.326577
H        4.874509    1.752992   -0.426299
C        5.061016   -0.919707    0.429915
H        5.590970   -0.778624   -0.521134
H        5.784208   -0.769772    1.239417
H        4.716111   -1.958249    0.471476

36
Ni-L-t_175, G=-843.918255 a.u.
C       -3.073253    1.306858    0.071484
C       -1.972989    0.469503   -0.007304
C       -1.928981   -0.929079    0.087751
C       -3.211598   -1.493606    0.291209
C       -4.360238   -0.679609    0.378398
C       -4.336189    0.710570    0.275023
H       -3.318216   -2.569313    0.382112
H       -5.316416   -1.173910    0.535402
H       -5.243975    1.300198    0.347440
C       -0.656403   -2.973589    0.068678
H        0.374377   -3.314746   -0.039881
H       -1.031133   -3.341091    1.039128
H       -1.256009   -3.461866   -0.718256
C       -1.193464    2.526867   -0.257889
H       -0.394809    3.235426   -0.412778
N       -0.710390   -1.530920   -0.023852
O       -0.806814    1.192339   -0.209069
C       -2.532944    2.644640   -0.095517
H       -3.081799    3.576878   -0.094236
Ni       0.669003   -0.301976   -0.285906
C        2.853033   -0.019316   -0.555652
C        2.201330   -1.362792   -0.394180
H        3.267951    0.132210   -1.560283
H        2.019987    0.796501   -0.537936
H        2.419834   -1.892360    0.535987
H        2.211446   -2.020850   -1.264484
C        3.852515    0.424502    0.531999
H        3.390249    0.206908    1.505401
C        4.137169    1.930843    0.459472
H        3.220179    2.519628    0.587793
H        4.839816    2.235987    1.242899
H        4.580014    2.202781   -0.507603
C        5.149048   -0.391017    0.419360
H        5.646379   -0.203396   -0.541256
H        5.850394   -0.118231    1.216014
H        4.954670   -1.466342    0.492424

40
Ni-L-t_176, G=-1149.991577 a.u.
C       -3.571807   -0.861736    0.339258
C       -2.223000   -0.563166    0.132686
C       -1.854720    0.782668   -0.014588
C       -2.794988    1.855230    0.036151
C       -4.145213    1.523223    0.245599
C       -4.516124    0.184560    0.393532
H       -3.905039   -1.890263    0.458817
H       -4.906147    2.299317    0.293559
H       -5.562560   -0.061714    0.555052
C       -0.702159    2.613496   -0.307342
H        0.175789    3.227493   -0.474375
C       -0.673128   -2.667977    1.525611
H        0.194721   -3.333064    1.471687
H       -0.564421   -2.018591    2.398552
H       -1.580517   -3.270304    1.642203
N       -0.579117    1.243593   -0.223308
C       -1.058679   -2.854775   -1.338503
H       -0.195176   -3.521176   -1.431635
H       -1.953512   -3.452145   -1.133263
H       -1.196307   -2.323669   -2.284296
C       -2.012463    3.037626   -0.158084
H       -2.361980    4.061660   -0.185417
P       -0.765085   -1.625519    0.005909
Ni       0.782568   -0.120212   -0.304591
C        2.982622    0.110296   -0.574784
C        2.321917   -1.230847   -0.411343
H        3.415143    0.246574   -1.574233
H        2.168401    0.947072   -0.578062
H        2.570585   -1.761107    0.512091
H        2.367677   -1.892075   -1.279500
C        3.974745    0.550659    0.522269
H        3.498873    0.343928    1.491974
C        4.271555    2.054504    0.445450
H        3.357333    2.649697    0.558848
H        4.967953    2.358687    1.235077
H        4.727791    2.316985   -0.518094
C        5.267315   -0.273828    0.433749
H        5.778884   -0.094420   -0.521027
H        5.959958   -0.001120    1.238298
H        5.065502   -1.347778    0.508849

34
Ni-L-t_177, G=-1165.756930 a.u.
C        4.308486   -1.523467    0.223007
C        2.989390   -1.904988    0.054222
C        1.816060   -1.111060   -0.052099
C        4.897727   -0.243377    0.340828
C        1.820394    0.305622    0.003438
C        4.275190    0.988587    0.315119
C        2.901047    1.254986    0.165123
H        5.014047   -2.351269    0.273515
H        2.811227   -2.975419   -0.008161
H        5.977850   -0.235345    0.467099
H        4.915793    1.862576    0.422859
C        0.929416    2.320308   -0.024559
H        0.133510    3.049605   -0.090121
C        2.287030    2.534599    0.141668
H        2.788681    3.488720    0.236043
N        0.645986    0.987517   -0.107538
S        0.290593   -1.908320   -0.262445
Ni      -0.943525    0.021725   -0.328536
C       -3.113383    0.164422   -0.536202
C       -2.273593    1.385986   -0.409561
H       -3.570898    0.055490   -1.527449
H       -2.407772   -0.793204   -0.539314
H       -2.371053    1.946446    0.522644
H       -2.193503    2.025829   -1.289306
C       -4.125729   -0.142066    0.586500
H       -3.607268    0.018224    1.542481
C       -4.605392   -1.599107    0.537261
H       -3.768601   -2.300440    0.639589
H       -5.315159   -1.805117    1.346331
H       -5.112850   -1.814833   -0.412157
C       -5.307673    0.835427    0.507158
H       -5.854040    0.711620   -0.437096
H       -6.014402    0.657780    1.325852
H       -4.972083    1.876288    0.566651

36
Ni-L-t_178, G=-1166.930194 a.u.
C        3.327811    1.450658   -0.630641
C        2.078352    0.930673   -0.305148
C        1.946784   -0.442213   -0.084544
C        3.055122   -1.336859   -0.165212
C        4.313093   -0.791607   -0.478857
C        4.435994    0.579570   -0.706058
H        5.190438   -1.430387   -0.551005
H        5.409334    0.993894   -0.955052
C        1.153792   -2.439285    0.343249
H        0.404936   -3.182990    0.584128
N        0.795077   -1.113839    0.224964
C        2.505887   -2.628686    0.121406
H        3.033759   -3.572656    0.159869
H        3.452096    2.512154   -0.825770
S        0.555925    1.868199   -0.167441
C        0.730135    2.622761    1.503158
H       -0.209153    3.132625    1.734742
H        0.931606    1.849242    2.246369
H        1.544026    3.350465    1.485338
Ni      -0.751600   -0.083592    0.267037
C       -2.938173   -0.181869    0.489072
C       -2.071658   -1.393774    0.577390
H       -3.407326    0.079980    1.445971
H       -2.248860    0.763988    0.329846
H       -2.147443   -2.108890   -0.243672
H       -1.977870   -1.870430    1.553513
C       -3.950334   -0.102324   -0.672212
H       -3.420891   -0.409833   -1.585124
C       -4.470727    1.327149   -0.874910
H       -3.653471    2.024818   -1.095897
H       -5.180101    1.371235   -1.708741
H       -4.990813    1.688492    0.021999
C       -5.105059   -1.085217   -0.428708
H       -5.662262   -0.816567    0.478326
H       -5.809517   -1.072073   -1.268033
H       -4.740142   -2.110662   -0.307462

40
Ni-L-t_179, G=-883.595283 a.u.
C       -2.952785    1.525842    0.052525
C       -1.897322    0.616042   -0.010692
C       -1.998958   -0.756291    0.108004
C       -3.287711   -1.254887    0.310269
C       -4.383773   -0.373286    0.381617
C       -4.240995    1.009207    0.256361
H       -3.459680   -2.321391    0.414126
H       -5.372710   -0.791330    0.539634
H       -5.106256    1.661117    0.315586
C       -0.845935   -2.491512   -1.149050
H        0.085918   -3.053910   -1.217973
H       -1.678173   -3.190510   -1.011663
H       -1.001131   -1.924209   -2.068374
C       -1.013076    2.632717   -0.281442
H       -0.170367    3.286482   -0.441322
N       -0.760363   -1.545199    0.009748
C       -0.541163   -2.316918    1.275168
H       -1.368537   -3.014051    1.446921
H        0.388973   -2.880081    1.191067
H       -0.475795   -1.623131    2.115090
O       -0.700395    1.266093   -0.213699
C       -2.340071    2.828805   -0.127677
H       -2.836741    3.789079   -0.140121
Ni       0.716646   -0.233227   -0.274228
C        2.887138    0.020923   -0.555204
C        2.251849   -1.315424   -0.381185
H        3.265416    0.181838   -1.571711
H        2.031646    0.835863   -0.526267
H        2.468128   -1.836145    0.554311
H        2.244796   -1.979253   -1.247211
C        3.889065    0.499754    0.518171
H        3.447689    0.278822    1.500672
C        4.136102    2.011022    0.423019
H        3.210922    2.584175    0.566652
H        4.845655    2.335010    1.190649
H        4.557003    2.283480   -0.552723
C        5.199015   -0.292225    0.382508
H        5.671520   -0.106242   -0.589840
H        5.908015    0.010796    1.159603
H        5.035043   -1.371014    0.478283

34
Ni-L-t_180, G=-862.997255 a.u.
C        3.933683   -1.967901    0.085495
C        2.579880   -2.136455   -0.080690
C        1.547583   -1.138756   -0.125964
C        4.732807   -0.794427    0.261186
C        1.871553    0.247162    0.012522
C        4.348072    0.521356    0.312737
C        3.016299    1.009894    0.197153
H        4.506402   -2.892397    0.083387
H        2.205041   -3.149711   -0.197287
H        5.797465   -0.983260    0.368167
H        5.124453    1.268137    0.454534
C        1.229232    2.384212    0.092968
H        0.470657    3.150358    0.061694
C        2.572206    2.385138    0.245470
H        3.197892    3.256741    0.378964
O        0.326217   -1.453421   -0.289408
O        0.773155    1.086240   -0.051498
Ni      -0.906050    0.062753   -0.324355
C       -3.075562    0.084675   -0.549748
C       -2.311597    1.338349   -0.388480
H       -3.490533   -0.045866   -1.556108
H       -2.284930   -0.824404   -0.561414
H       -2.424195    1.869263    0.559696
H       -2.226982    1.996500   -1.255105
C       -4.067888   -0.333793    0.555559
H       -3.576332   -0.152495    1.521949
C       -4.426130   -1.822732    0.460332
H       -3.540329   -2.461869    0.563267
H       -5.128187   -2.099814    1.252864
H       -4.902945   -2.054552   -0.500060
C       -5.320059    0.553538    0.469317
H       -5.837075    0.411908   -0.487705
H       -6.022737    0.293971    1.267675
H       -5.073705    1.616309    0.567531

32
Ni-L-t_181, G=-824.516513 a.u.
C        1.686331    2.297153    0.144648
C        3.016287    2.101600    0.314476
C        3.271252    0.670934    0.245389
C        2.026368    0.105599    0.031907
C        4.360463   -0.219845    0.330341
C        1.669457   -1.235858   -0.116966
C        2.780571   -2.099109   -0.027169
C        4.075729   -1.581484    0.190412
H        5.374865    0.127762    0.495981
H        1.051860    3.168550    0.120257
H        3.740927    2.889413    0.472147
H        4.898780   -2.289717    0.251850
O        1.033716    1.078342   -0.034344
O        0.398702   -1.531787   -0.315187
H        2.628269   -3.169668   -0.127806
Ni      -0.636255    0.080107   -0.336452
C       -2.804078    0.138817   -0.569476
C       -2.021955    1.390851   -0.402190
H       -3.249495    0.033065   -1.566584
H       -2.046085   -0.780919   -0.604681
H       -2.152725    1.923596    0.542709
H       -1.956461    2.055958   -1.265074
C       -3.795949   -0.260465    0.541963
H       -3.289244   -0.093622    1.503068
C       -4.183398   -1.742811    0.452305
H       -3.304811   -2.393155    0.538743
H       -4.880070   -2.012366    1.253763
H       -4.675695   -1.964331   -0.503590
C       -5.034441    0.646114    0.482385
H       -5.570254    0.513856   -0.466565
H       -5.730174    0.403436    1.293469
H       -4.763733    1.703737    0.571056

32
Ni-L-t_182, G=-1209.269157 a.u.
C       -1.033335    2.348483   -0.297473
C       -2.350844    2.600371   -0.159485
C       -3.020689    1.327178    0.032950
C       -2.002950    0.373477   -0.007258
C       -4.335624    0.876957    0.230597
C       -2.217554   -0.981558    0.134572
C       -3.512714   -1.437721    0.330219
C       -4.557823   -0.492398    0.375397
H       -5.164898    1.575247    0.270175
H       -0.161448    2.962275   -0.458184
H       -2.808021    3.579757   -0.190036
H       -5.569092   -0.854641    0.528621
O       -0.775449    0.965887   -0.207447
H       -3.718005   -2.496323    0.445525
Cl      -0.786113   -2.032907    0.050019
Ni       0.773463   -0.381234   -0.282840
C        2.934770   -0.108468   -0.547406
C        2.334256   -1.448792   -0.387715
H        3.312617    0.076567   -1.559866
H        2.038088    0.688641   -0.533931
H        2.509846   -1.971527    0.554615
H        2.292789   -2.103952   -1.259004
C        3.890756    0.409942    0.548125
H        3.441509    0.162184    1.520118
C        4.072183    1.930837    0.464227
H        3.120698    2.462289    0.596325
H        4.753661    2.279622    1.245946
H        4.497496    2.227679   -0.502311
C        5.235619   -0.325294    0.428190
H        5.714976   -0.115216   -0.535677
H        5.917345    0.006485    1.217640
H        5.116679   -1.410310    0.519163

32
Ni-L-t_183, G=-848.896683 a.u.
C       -1.313105    2.335278   -0.261069
C       -2.651806    2.403120   -0.098931
C       -3.144668    1.047078    0.074588
C       -2.004777    0.252831   -0.002449
C       -4.374053    0.396135    0.280538
C       -2.023015   -1.116265    0.109965
C       -3.212374   -1.780897    0.311648
C       -4.385008   -0.994935    0.394512
H       -5.299805    0.957073    0.349941
H       -0.535281    3.065058   -0.419870
H       -3.234376    3.314069   -0.101594
H       -5.329064   -1.505403    0.553238
O       -0.868329    0.998375   -0.205882
H       -3.244626   -2.860820    0.402376
F       -0.774714   -1.739621    0.003106
Ni       0.697633   -0.364413   -0.296455
C        2.866474   -0.208513   -0.552432
C        2.192015   -1.508992   -0.397670
H        3.251710   -0.033376   -1.563855
H        1.998618    0.636395   -0.542086
H        2.318388   -2.041674    0.547368
H        2.100272   -2.158501   -1.269851
C        3.834731    0.269198    0.549258
H        3.369971    0.038054    1.517933
C        4.081522    1.781182    0.469676
H        3.153449    2.353121    0.598216
H        4.773461    2.097801    1.255815
H        4.524525    2.061542   -0.493781
C        5.147230   -0.523895    0.433240
H        5.640123   -0.332439   -0.527597
H        5.838196   -0.222862    1.226945
H        4.980769   -1.602836    0.521397

36
Ni-L-t_184, G=-864.170451 a.u.
C       -1.121177    2.520691   -0.264023
C       -2.453989    2.671911   -0.108146
C       -3.029014    1.349079    0.062213
C       -1.945785    0.482116   -0.008933
C       -4.301015    0.783278    0.261789
C       -2.011378   -0.894417    0.098688
C       -3.266404   -1.455893    0.295424
C       -4.390758   -0.602015    0.373588
H       -5.189684    1.401541    0.326936
H       -0.299843    3.202083   -0.418904
H       -2.979796    3.616667   -0.113026
H       -5.363186   -1.058363    0.527558
O       -0.763880    1.162040   -0.207248
O       -0.779250   -1.542225   -0.007862
H       -3.400481   -2.527039    0.389322
C       -0.769395   -2.989066    0.077197
H       -1.157314   -3.295673    1.051629
H       -1.375233   -3.402375   -0.732880
H        0.267987   -3.294316   -0.030950
Ni       0.712100   -0.283316   -0.287872
C        2.877051   -0.073895   -0.549820
C        2.230037   -1.395903   -0.397334
H        3.257312    0.106314   -1.562152
H        2.008213    0.751020   -0.524430
H        2.402354   -1.928388    0.540782
H        2.183009   -2.044430   -1.273948
C        3.856554    0.404074    0.543077
H        3.404288    0.165358    1.516000
C        4.089613    1.918636    0.469037
H        3.157633    2.481286    0.609530
H        4.786578    2.238278    1.249654
H        4.520100    2.207616   -0.497628
C        5.175027   -0.375417    0.411158
H        5.656749   -0.174257   -0.553472
H        5.871678   -0.073545    1.199627
H        5.019679   -1.456519    0.494156

38
Ni-L-t_185, G=-1168.985713 a.u.
C       -4.321857    1.261674    0.516140
C       -3.040336    1.683312    0.263375
C       -1.857287    0.933432   -0.060268
C       -4.895928   -0.051122    0.532458
C       -1.889453   -0.495340   -0.030688
C       -4.272380   -1.253705    0.357748
C       -2.877189   -1.460968    0.125201
H       -5.030265    2.060134    0.724108
H       -2.898590    2.759642    0.296532
H       -5.965966   -0.083640    0.718737
H       -4.880151   -2.152321    0.419896
C       -0.908384   -2.518795   -0.152629
H       -0.038811   -3.144955   -0.264842
C       -2.223593   -2.745249    0.033324
H       -2.701757   -3.711905    0.109233
O       -0.669423   -1.151562   -0.193462
P       -0.341489    1.644436   -0.552009
C       -0.354374    3.449009   -0.145233
H        0.627444    3.849075   -0.413828
H       -1.104416    3.986481   -0.733130
H       -0.522305    3.629967    0.921067
Ni       1.041163   -0.151689   -0.384322
C        3.208733   -0.361990   -0.466406
C        2.361206   -1.555332   -0.377770
H        3.686236   -0.235168   -1.444958
H        2.474920    0.618016   -0.505987
H        2.354773   -2.097686    0.569669
H        2.269083   -2.185520   -1.263355
C        4.153309   -0.021428    0.705231
H        3.591686   -0.183220    1.636011
C        4.613041    1.441582    0.658028
H        3.765902    2.136047    0.720840
H        5.282401    1.660773    1.495631
H        5.160943    1.655153   -0.268093
C        5.350086   -0.986237    0.681319
H        5.932295   -0.868330   -0.240820
H        6.017854   -0.780770    1.524211
H        5.030330   -2.031568    0.748942

40
Ni-L-t_186, G=-1170.228003 a.u.
C        3.074924   -1.502841   -0.196800
C        2.012142   -0.608993   -0.061132
C        2.094824    0.776062   -0.066519
C        3.389883    1.290441   -0.227061
C        4.494409    0.431712   -0.368491
C        4.357880   -0.957893   -0.355854
H        3.550574    2.364545   -0.243252
H        5.481922    0.865313   -0.490745
H        5.227114   -1.598286   -0.466586
C        0.348302    2.783708   -1.303087
H       -0.576823    3.361897   -1.212366
H        1.193776    3.477295   -1.349575
H        0.308115    2.206183   -2.230815
C        1.162385   -2.675146    0.040148
H        0.332733   -3.355207    0.142754
C        0.709241    2.767728    1.584391
H        1.540895    3.462166    1.429008
H       -0.209448    3.344689    1.731082
H        0.897978    2.179666    2.486835
O        0.820482   -1.312646    0.086079
C        2.491447   -2.828708   -0.127004
H        3.008538   -3.775911   -0.194293
P        0.499912    1.644206    0.138071
Ni      -0.826313   -0.249773    0.300758
C       -2.984941   -0.457526    0.554898
C       -2.138927   -1.649193    0.466623
H       -3.390529   -0.278509    1.557446
H       -2.248225    0.527010    0.490610
H       -2.190052   -2.239536   -0.450097
H       -1.966915   -2.230283    1.373232
C       -4.012290   -0.176625   -0.561004
H       -3.519835   -0.387578   -1.520770
C       -4.472393    1.287020   -0.556695
H       -3.634338    1.977730   -0.715557
H       -5.200421    1.463531   -1.354415
H       -4.953415    1.548693    0.393892
C       -5.201613   -1.137847   -0.400880
H       -5.715774   -0.972058    0.553752
H       -5.929138   -0.975704   -1.202703
H       -4.884143   -2.185293   -0.437560

34
Ni-L-t_187, G=-1185.965900 a.u.
C        4.297707   -1.564898    0.204553
C        2.977229   -1.925258    0.042722
C        1.801033   -1.116199   -0.055268
C        4.911361   -0.285795    0.324957
C        1.891196    0.297156    0.013313
C        4.317935    0.951958    0.309326
C        2.931037    1.221151    0.166224
H        4.991246   -2.401251    0.247495
H        2.780351   -2.991831   -0.023168
H        5.991291   -0.299606    0.444368
H        4.962486    1.820232    0.416039
C        0.994435    2.354082   -0.003459
H        0.146402    3.016317   -0.071448
C        2.322967    2.529329    0.151377
H        2.837556    3.475358    0.246672
O        0.702134    1.004081   -0.090027
S        0.282722   -1.879428   -0.257234
Ni      -0.989983    0.015054   -0.323840
C       -3.151408    0.194354   -0.532204
C       -2.319337    1.398650   -0.408794
H       -3.574766    0.054904   -1.533723
H       -2.408918   -0.773807   -0.524570
H       -2.380801    1.953062    0.530165
H       -2.190764    2.023367   -1.294075
C       -4.154366   -0.146165    0.589806
H       -3.646556    0.033241    1.547935
C       -4.590846   -1.616075    0.534107
H       -3.739796   -2.298343    0.651324
H       -5.302485   -1.835031    1.336138
H       -5.084036   -1.847020   -0.418200
C       -5.359799    0.802711    0.488822
H       -5.889795    0.665712   -0.461728
H       -6.069485    0.598227    1.296933
H       -5.057896    1.853176    0.560450

32
Ni-L-t_188, G=-1147.515295 a.u.
C       -1.102250    2.344030   -0.295998
C       -2.426681    2.572592   -0.145770
C       -3.065697    1.285333    0.048375
C       -2.033994    0.348762   -0.002422
C       -4.370523    0.807142    0.256617
C       -2.141050   -1.029949    0.129716
C       -3.456242   -1.475614    0.336530
C       -4.533824   -0.571445    0.396488
H       -5.219862    1.481137    0.306872
H       -0.248711    2.982482   -0.462205
H       -2.902290    3.543709   -0.169659
H       -5.531862   -0.970192    0.558554
O       -0.818459    0.984730   -0.213648
H       -3.640988   -2.539551    0.451614
S       -0.688000   -2.034936    0.028808
Ni       0.720770   -0.383773   -0.290049
C        2.916903   -0.049498   -0.560418
C        2.287966   -1.405470   -0.393320
H        3.348856    0.092976   -1.559371
H        2.075129    0.753132   -0.569276
H        2.513935   -1.927258    0.538466
H        2.310570   -2.067063   -1.259791
C        3.891072    0.415646    0.541059
H        3.413274    0.202356    1.507942
C        4.159423    1.924404    0.458477
H        3.233629    2.503924    0.565136
H        4.844948    2.245861    1.250529
H        4.615539    2.192118   -0.503613
C        5.199757   -0.384393    0.462579
H        5.713830   -0.199399   -0.489698
H        5.881389   -0.095377    1.270593
H        5.017564   -1.461317    0.542062

36
Ni-L-t_189, G=-1187.168852 a.u.
C        0.928547    2.461317    0.625399
C        2.224693    2.783751    0.435532
C        2.912645    1.576465    0.018864
C        1.934231    0.581600   -0.005384
C        4.219962    1.211466   -0.338378
C        2.148043   -0.741074   -0.355990
C        3.450826   -1.086119   -0.725552
C        4.467103   -0.112963   -0.703598
H        5.023214    1.941093   -0.338934
H        0.053617    3.013313    0.930239
H        2.653261    3.766931    0.572468
H        5.472077   -0.405694   -0.989996
O        0.707644    1.098493    0.361519
H        3.680180   -2.101549   -1.033389
S        0.730432   -1.842844   -0.365196
C        1.008990   -2.841637    1.159644
H        0.133350   -3.483626    1.278695
H        1.895444   -3.460120    1.007241
H        1.132877   -2.198047    2.031187
Ni      -0.793659   -0.305079    0.218960
C       -2.974909   -0.067730    0.468119
C       -2.343173   -1.374622    0.134718
H       -3.406467   -0.052414    1.476045
H       -2.114978    0.730592    0.608276
H       -2.511814   -1.763339   -0.871225
H       -2.355811   -2.149695    0.903047
C       -3.913739    0.571336   -0.578368
H       -3.419614    0.487023   -1.556838
C       -4.157017    2.056456   -0.280550
H       -3.221929    2.631499   -0.290446
H       -4.820968    2.496388   -1.031017
H       -4.629825    2.192402    0.699985
C       -5.233402   -0.214483   -0.628862
H       -5.758105   -0.163527    0.333141
H       -5.896353    0.206379   -1.391524
H       -5.070550   -1.270406   -0.870438

38
Ni-L-t_190, G=-878.631534 a.u.
C        3.245536    1.427625    0.311354
C        2.736126    2.682678    0.284092
C        0.989345    1.282730   -0.018858
H        3.224255    3.639477    0.389366
N        1.361058    2.573450    0.081578
N        2.162135    0.575607    0.124017
C        0.474403    3.735298    0.000161
H        0.493837    4.281062    0.947242
H        0.805791    4.392864   -0.807603
H       -0.535173    3.388955   -0.202034
H        4.259059    1.085725    0.443983
C        2.120500   -0.832861    0.063227
C        3.242021   -1.645145    0.190617
N        0.877036   -1.315048   -0.132832
C        3.059187   -3.025374    0.109507
H        4.227242   -1.222362    0.347457
C        0.716133   -2.649073   -0.209468
C        1.778282   -3.539420   -0.093711
H        3.912694   -3.689066    0.204486
H       -0.298107   -2.998721   -0.368271
H        1.600803   -4.606619   -0.161992
Ni      -0.489232    0.148754   -0.272945
C       -2.674653   -0.024293   -0.573756
C       -1.978698    1.294532   -0.440684
H       -3.063677   -0.193998   -1.584664
H       -1.871392   -0.878968   -0.513061
H       -2.208506    1.857751    0.466578
H       -1.962492    1.922882   -1.332623
C       -3.710900   -0.405460    0.505910
H       -3.264796   -0.174078    1.484063
C       -4.040822   -1.903458    0.465194
H       -3.148396   -2.519922    0.636232
H       -4.771347   -2.162124    1.238362
H       -4.469420   -2.188590   -0.503746
C       -4.976504    0.448330    0.335288
H       -5.454710    0.250763   -0.632218
H       -5.704452    0.215707    1.119428
H       -4.754065    1.519428    0.388899

40
Ni-L-t_191, G=-954.841216 a.u.
C        2.880892    1.356826    0.208609
C        2.410883    2.647277    0.202764
C        0.588583    1.310587   -0.067447
H        2.930683    3.587437    0.301473
N        1.029615    2.585698    0.034923
N        1.734323    0.576936    0.041198
C        0.179568    3.776625   -0.020528
H        0.264174    4.333928    0.915965
H        0.489897    4.411917   -0.854040
H       -0.850148    3.458653   -0.166137
C        1.736682   -0.802247   -0.014394
C        2.960119   -1.478347    0.103790
N        0.527987   -1.360121   -0.181878
C        2.878654   -2.881593    0.036042
C        0.486717   -2.702609   -0.242906
C        1.638403   -3.489559   -0.137719
H        3.780376   -3.481381    0.118899
H       -0.491500   -3.150689   -0.378997
H        1.552081   -4.568928   -0.193151
C        4.168672   -0.692158    0.279921
H        5.113798   -1.217708    0.371348
C        4.135493    0.668661    0.330747
H        5.042976    1.247276    0.462105
Ni      -0.880433    0.133108   -0.291929
C       -3.069915   -0.053176   -0.548257
C       -2.377237    1.267794   -0.425988
H       -3.478752   -0.221403   -1.551571
H       -2.261449   -0.904586   -0.505860
H       -2.582193    1.828101    0.488914
H       -2.372385    1.899376   -1.315628
C       -4.082760   -0.440535    0.551271
H       -3.616974   -0.211374    1.520723
C       -4.409336   -1.939269    0.512007
H       -3.511646   -2.553628    0.660645
H       -5.122244   -2.202653    1.299907
H       -4.858269   -2.221742   -0.448480
C       -5.353810    0.410481    0.409779
H       -5.850806    0.215692   -0.548789
H       -6.065308    0.172539    1.207330
H       -5.133290    1.482017    0.463509

36
Ni-L-t_192, G=-840.103654 a.u.
C       -3.516255   -0.735827    0.348020
C       -2.024295    1.307765    0.072117
C       -2.779813    2.462675    0.180307
C       -3.223968   -2.067295    0.314133
C       -1.290579   -0.946478   -0.018013
H       -3.859434   -2.931847    0.427715
N       -1.859170   -2.177975    0.087114
N       -2.324907   -0.071608    0.143225
C       -1.145056   -3.443558    0.010345
H       -1.095651   -3.918740    0.995971
H       -1.653477   -4.116204   -0.687013
H       -0.136374   -3.246011   -0.345833
C       -0.597852    2.929920   -0.191798
H        0.360933    3.403878   -0.360585
C       -1.841607    3.518603    0.007010
H       -2.057775    4.579301    0.026160
H       -4.451692   -0.219090    0.492236
H       -3.844467    2.547638    0.356229
N       -0.706699    1.563825   -0.152029
Ni       0.353601   -0.060843   -0.295065
C        2.541538   -0.192584   -0.590715
C        1.674533   -1.414318   -0.459286
H        2.978934   -0.090463   -1.592064
H        1.872586    0.764374   -0.553735
H        1.849010   -2.006788    0.443170
H        1.613868   -2.042475   -1.351222
C        3.604185    0.048988    0.501819
H        3.114584   -0.116711    1.472407
C        4.130930    1.490323    0.471009
H        3.321571    2.215129    0.620652
H        4.875849    1.654131    1.258118
H        4.610442    1.713725   -0.491163
C        4.750475   -0.963039    0.360948
H        5.271258   -0.830930   -0.596681
H        5.488084   -0.832026    1.161176
H        4.382961   -1.994037    0.402723

38
Ni-L-t_193, G=-916.306601 a.u.
C        3.059610    0.947794    0.224398
C        1.677056   -1.017420   -0.029030
C        2.750837   -1.895806    0.076172
C        4.039090   -1.298897    0.265958
C        4.195713    0.075046    0.338635
C        2.734792    2.298600    0.231908
C        0.770390    1.172337   -0.065116
H        4.924129   -1.924230    0.356513
H        5.178438    0.510318    0.482365
H        3.350627    3.176596    0.343765
N        1.353889    2.395832    0.055647
N        1.827257    0.332726    0.041814
C        0.633507    3.659437    0.008036
H        0.763165    4.206290    0.947427
H        1.001982    4.275321   -0.818484
H       -0.423576    3.444724   -0.143481
C        0.750315   -2.922752   -0.226096
H       -0.048551   -3.641229   -0.359815
C        2.106109   -3.177661   -0.058852
H        2.571317   -4.154668   -0.037046
N        0.470213   -1.556743   -0.208317
Ni      -0.781907    0.060230   -0.308735
C       -2.984697    0.001268   -0.563457
C       -2.211505    1.283602   -0.432555
H       -3.426296   -0.123759   -1.560300
H       -2.241263   -0.896178   -0.541689
H       -2.398411    1.850657    0.483215
H       -2.193493    1.924243   -1.316589
C       -4.011709   -0.326015    0.540966
H       -3.520673   -0.137356    1.506588
C       -4.436252   -1.800353    0.498727
H       -3.576057   -2.468532    0.626722
H       -5.155529   -2.025304    1.294432
H       -4.913915   -2.045145   -0.459093
C       -5.228107    0.604385    0.427931
H       -5.750870    0.448376   -0.524946
H       -5.943867    0.411042    1.235243
H       -4.934173    1.658302    0.480008

35
Ni-L-t_194, G=-822.905964 a.u.
C        2.174228   -0.933710   -0.134827
C        3.149009   -1.925358   -0.322862
C        2.473506   -3.156569   -0.277084
C        1.117585   -2.867813   -0.063598
N        0.937443   -1.531154    0.021884
H        4.210209   -1.769989   -0.472845
H        2.907445   -4.142412   -0.384837
H        0.283129   -3.550231    0.030152
C        2.200180    0.496079   -0.073683
C        3.352237    1.299736   -0.206709
N        0.976118    1.079813    0.133860
C        3.241846    2.676626   -0.126580
H        4.312837    0.822967   -0.370611
C        0.888610    2.419301    0.209594
C        1.983814    3.261703    0.086776
H        4.126168    3.300144   -0.228327
H       -0.107395    2.820527    0.376168
H        1.858487    4.336645    0.155644
Ni      -0.444232   -0.312050    0.278840
C       -2.613800   -0.095072    0.579030
C       -1.958091   -1.430194    0.441906
H       -3.007682    0.091059    1.586260
H       -1.779213    0.739746    0.525247
H       -2.185076   -1.985575   -0.470561
H       -1.943575   -2.064375    1.329104
C       -3.629095    0.327304   -0.502250
H       -3.185752    0.080874   -1.477543
C       -3.906178    1.836473   -0.466582
H       -2.989123    2.417129   -0.628002
H       -4.621693    2.123700   -1.245253
H       -4.330043    2.137209    0.500558
C       -4.927195   -0.478278   -0.345303
H       -5.406405   -0.262849    0.618768
H       -5.641690   -0.223540   -1.136413
H       -4.737001   -1.555611   -0.392199

35
Ni-L-t_195, G=-843.145915 a.u.
C       -0.591542    2.949014   -0.146693
C       -1.825849    3.485091    0.026926
C       -2.743522    2.393784    0.161715
C       -2.017163    1.242259    0.062844
O       -0.682614    1.572099   -0.128047
H        0.397973    3.353126   -0.290091
H       -2.065104    4.538514    0.056560
H       -3.811052    2.469650    0.312892
C       -2.284357   -0.181217    0.104064
C       -3.572062   -0.698924    0.286178
N       -1.205761   -1.002038   -0.046207
C       -3.752716   -2.076353    0.313540
H       -4.412112   -0.023372    0.403104
C       -1.393043   -2.337059   -0.018331
C       -2.644084   -2.912593    0.158461
H       -4.744950   -2.493431    0.453675
H       -0.507190   -2.946557   -0.142502
H       -2.741677   -3.992212    0.173371
Ni       0.474171   -0.108924   -0.285082
C        2.640727   -0.333101   -0.573048
C        1.724546   -1.499338   -0.456552
H        3.047933   -0.209470   -1.583350
H        1.981171    0.650155   -0.500918
H        1.805390   -2.095572    0.455156
H        1.555431   -2.096508   -1.354165
C        3.717842   -0.134259    0.514836
H        3.235045   -0.300091    1.488483
C        4.288064    1.289826    0.488543
H        3.508776    2.043018    0.663752
H        5.047127    1.416018    1.266724
H        4.762757    1.509588   -0.475736
C        4.824374   -1.185141    0.333514
H        5.329624   -1.061319   -0.632266
H        5.579406   -1.080696    1.119240
H        4.428627   -2.205430    0.380212

37
Ni-L-t_196, G=-919.332337 a.u.
C       -4.121694    1.333982    0.198394
C       -2.764288    1.658799    0.036703
C       -1.708079    0.738387   -0.039508
C       -4.698851    0.067194    0.314407
C       -1.658158   -0.641885    0.011769
C       -4.113638   -1.211190    0.303358
C       -2.768418   -1.564131    0.170685
H       -4.809351    2.175208    0.238003
H       -5.779008    0.069724    0.432282
H       -4.809094   -2.040686    0.413431
O       -0.513551    1.396593   -0.197660
N       -0.487874   -1.309101   -0.089520
C       -0.798130   -2.647153   -0.001778
H       -0.014400   -3.390472   -0.058157
C       -0.809192    2.759576   -0.223897
C       -2.135861    2.960912   -0.087445
H       -2.635646    3.919482   -0.074045
H        0.040488    3.413085   -0.345452
C       -2.157996   -2.849359    0.155712
H       -2.659857   -3.802368    0.249182
Ni       1.024834   -0.199829   -0.303574
C        3.205429   -0.105516   -0.539703
C        2.459919   -1.392207   -0.423560
H        3.619405    0.054398   -1.542159
H        2.419203    0.774888   -0.498860
H        2.594624   -1.959092    0.499729
H        2.390733   -2.019779   -1.312905
C        4.221374    0.247504    0.567753
H        3.740958    0.033366    1.533120
C        4.599776    1.733895    0.529823
H        3.723566    2.379808    0.672161
H        5.315470    1.970793    1.323248
H        5.066014    2.000162   -0.426889
C        5.460818   -0.650216    0.429958
H        5.969174   -0.473918   -0.526051
H        6.175979   -0.436854    1.230884
H        5.201837   -1.713125    0.484456

33
Ni-L-t_197, G=-804.630360 a.u.
C        1.113034    2.730976    0.161908
C        2.400397    3.108175   -0.028371
C        3.183310    1.915582   -0.192259
C        2.331765    0.848915   -0.093938
O        1.041616    1.345039    0.126016
H        0.180652    3.245473    0.327908
H        2.764407    4.126334   -0.050932
H        4.248510    1.857684   -0.361809
C        2.374334   -0.581324   -0.147846
C        3.407418   -1.500985   -0.339585
N        1.177775   -1.260237    0.018307
C        2.814514   -2.780910   -0.287449
H        4.452974   -1.267777   -0.495909
C        1.450997   -2.590087   -0.067229
H        3.317053   -3.733445   -0.396841
H        0.663974   -3.325330    0.032930
Ni      -0.315227   -0.195238    0.282772
C       -2.498348   -0.163552    0.588299
C       -1.708198   -1.429696    0.447775
H       -2.909003   -0.027270    1.596586
H       -1.756868    0.743594    0.536603
H       -1.874954   -2.004399   -0.465485
H       -1.620188   -2.059138    1.334007
C       -3.554010    0.146515   -0.492484
H       -3.086484   -0.047570   -1.468263
C       -3.993278    1.616405   -0.451505
H       -3.145177    2.294260   -0.610670
H       -4.735475    1.825799   -1.229730
H       -4.447700    1.865925    0.516186
C       -4.755779   -0.796982   -0.336210
H       -5.254713   -0.637870    0.628654
H       -5.494097   -0.618916   -1.126103
H       -4.450855   -1.847549   -0.387646

14
Ni-M-c_031, G=-885.582085 a.u.
C        2.366456    0.491297    0.000187
H        3.288122    1.058923    0.000306
C        2.317620   -0.829776    0.000167
H        3.142199   -1.529780    0.000271
F        1.093759   -1.476575    0.000029
Cl       0.905602    1.457824   -0.000012
Ni      -0.675500   -0.474026   -0.000286
H       -1.403909   -1.709685   -0.000810
C       -2.442153    0.361505    0.692163
C       -2.442220    0.362431   -0.691426
H       -2.110811    1.231389    1.257292
H       -2.963839   -0.409599    1.253099
H       -2.111003    1.232959   -1.255633
H       -2.964040   -0.408034   -1.253113

14
Ni-M-c_032, G=-823.841024 a.u.
C        2.192084    0.694979    0.000085
H        3.079012    1.324292    0.000164
C        2.370421   -0.621340    0.000096
H        3.255517   -1.238796    0.000158
F        1.210914   -1.433979   -0.000002
S        0.623255    1.479331   -0.000056
Ni      -0.555226   -0.499972   -0.000098
H       -1.228259   -1.831942   -0.000201
C       -2.337605    0.272718    0.692528
C       -2.337718    0.272877   -0.692228
H       -2.071282    1.165438    1.250303
H       -2.805170   -0.532367    1.250542
H       -2.071499    1.165750   -1.249807
H       -2.805374   -0.532057   -1.250382

18
Ni-M-c_033, G=-863.476604 a.u.
C        2.254776   -0.188348   -0.342811
H        3.268667    0.121221   -0.577772
C        2.018133   -1.433657    0.040220
H        2.706764   -2.258210    0.170038
F        0.720514   -1.830717    0.336110
S        0.938639    0.985648   -0.595369
C        1.276098    2.212706    0.737146
H        0.518625    2.993877    0.637089
H        1.221760    1.748590    1.722582
H        2.261118    2.652295    0.568390
Ni      -0.823696   -0.526766    0.124222
H       -1.732560   -1.570706    0.553843
C       -2.424007    0.751948    0.479013
C       -2.527814    0.246410   -0.802790
H       -1.967552    1.721739    0.664129
H       -2.989632    0.318319    1.299289
H       -2.135712    0.793090   -1.658019
H       -3.173961   -0.599036   -1.021520

18
Ni-M-c_034, G=-495.440557 a.u.
C        2.057466    0.565311    0.000183
H        2.935933    1.213266    0.000332
C        2.200323   -0.918267    0.000205
H        3.189564   -1.390753    0.000424
N        0.850289    0.994920   -0.000034
O        1.184299   -1.614965   -0.000040
C        0.589214    2.428070   -0.000120
H       -0.008103    2.674029   -0.884793
H       -0.008546    2.674071    0.884242
H        1.507141    3.023501    0.000093
Ni      -0.491811   -0.607294   -0.000219
H       -1.230255   -1.852809   -0.000300
C       -2.298019    0.249606    0.686892
C       -2.298262    0.249916   -0.686271
H       -1.983421    1.123688    1.252894
H       -2.789021   -0.539115    1.249950
H       -1.983896    1.124335   -1.251879
H       -2.789431   -0.538503   -1.249609

22
Ni-M-c_035, G=-801.461609 a.u.
C        1.388000   -1.742203   -0.000268
H        2.187328   -2.478674   -0.000699
C        0.013640   -2.226205   -0.000158
H       -0.152568   -3.306165   -0.000145
N       -1.007578   -1.433189   -0.000044
C        3.388949    0.340249   -0.000124
H        3.622340    0.941216   -0.885860
H        3.622962    0.940976    0.885605
H        4.005269   -0.562411   -0.000468
C       -2.352310   -2.019723    0.000196
H       -2.893282   -1.671059    0.884443
H       -2.893456   -1.671415   -0.884084
H       -2.310303   -3.113869    0.000417
P        1.598520   -0.080714    0.000427
Ni      -0.774253    0.510870   -0.000083
H       -2.223224    0.599289   -0.000723
C       -0.802329    2.549805    0.683764
C       -0.802181    2.549878   -0.683784
H        0.120997    2.640179    1.250880
H       -1.727924    2.634661    1.245954
H        0.121257    2.640308   -1.250714
H       -1.727661    2.634826   -1.246147

18
Ni-M-c_036, G=-818.414810 a.u.
C        2.385952    0.195462    0.000047
H        3.471580    0.289332    0.000088
C        1.576079    1.413744    0.000041
H        2.079873    2.382597    0.000019
N        0.292174    1.314376    0.000001
C       -0.503506    2.536259   -0.000138
H       -1.148777    2.538827   -0.885256
H       -1.148867    2.538996    0.884914
H        0.114630    3.439124   -0.000198
S        1.694876   -1.293967   -0.000056
Ni      -0.440760   -0.605092    0.000031
H       -0.747130   -2.029224    0.000021
C       -2.491512   -0.350945    0.683075
C       -2.491727   -0.351389   -0.682987
H       -2.476025    0.576383    1.250541
H       -2.671111   -1.262075    1.247095
H       -2.476372    0.575558   -1.251081
H       -2.671483   -1.262897   -1.246346

18
Ni-M-c_037, G=-880.624530 a.u.
C        2.382019    0.519417   -0.009437
H        3.454065    0.609092   -0.062068
C        1.420766    1.470447   -0.042372
H        1.766228    2.507748   -0.067357
N        0.086599    1.234291   -0.057560
C       -0.768683    2.404132    0.043797
H       -1.713645    2.247643   -0.490082
H       -1.021599    2.663472    1.085807
H       -0.297126    3.290072   -0.405094
Cl       1.771431   -1.155856    0.031610
Ni      -0.435829   -0.627906   -0.002646
H       -0.686926   -2.091827    0.020723
C       -2.356334   -0.392527    0.685465
C       -2.362052   -0.488902   -0.696610
H       -2.373754    0.573557    1.180051
H       -2.573272   -1.257723    1.304039
H       -2.370681    0.399909   -1.320914
H       -2.594894   -1.426467   -1.190529

18
Ni-M-c_038, G=-520.248214 a.u.
C        2.391403   -0.468975    0.075130
H        3.382952   -0.885083    0.040660
C        1.891564    0.775916   -0.011705
H        2.593465    1.612371   -0.000852
N        0.554697    1.014347   -0.125898
C        0.127020    2.390268    0.018879
H       -0.855023    2.538885   -0.445787
H        0.043467    2.716761    1.070945
H        0.820644    3.083849   -0.480473
F        1.383145   -1.479912    0.056454
Ni      -0.425354   -0.639617   -0.056398
H       -1.042032   -1.993587   -0.083750
C       -2.152592    0.061154    0.774561
C       -2.268099    0.024561   -0.608935
H       -1.884279    0.979083    1.288693
H       -2.553157   -0.740049    1.387597
H       -2.085005    0.912550   -1.207244
H       -2.778077   -0.794275   -1.105033

26
Ni-M-c_039, G=-554.936711 a.u.
C        1.696761    1.314064   -0.080778
H        2.645063    1.856670   -0.119725
C        0.532188    1.999617   -0.075571
H        0.442622    3.081088   -0.123929
N        1.738690   -0.045164   -0.057533
N       -0.693940    1.213928    0.004265
C        3.033187   -0.695443    0.047324
H        3.080992   -1.569428   -0.610468
H        3.840254   -0.007165   -0.245636
H        3.248213   -1.041515    1.070103
C       -1.560238    1.518258   -1.155657
H       -2.503139    0.964626   -1.086533
H       -1.796969    2.592351   -1.196248
H       -1.038983    1.237904   -2.073611
C       -1.407723    1.544917    1.260290
H       -1.622055    2.622848    1.312234
H       -2.359301    1.005870    1.319260
H       -0.779802    1.268747    2.110122
Ni       0.053747   -0.809520    0.014560
H        0.744682   -2.094320    0.083628
C       -1.662629   -1.804825    0.661328
C       -1.595467   -1.851689   -0.715409
H       -2.298424   -1.084484    1.167225
H       -1.297189   -2.625270    1.270905
H       -2.168288   -1.163886   -1.330754
H       -1.172326   -2.708226   -1.230546

22
Ni-M-c_040, G=-535.511054 a.u.
C        1.928168    1.107419    0.140859
H        2.958564    1.412839    0.248882
C        0.813880    1.854078    0.002100
H        0.893181    2.942634    0.005147
N       -0.407315    1.263209   -0.156088
C       -1.559438    2.136056   -0.081174
H       -2.430513    1.670830   -0.557652
H       -1.852944    2.394544    0.952682
H       -1.379662    3.084625   -0.610718
O        1.669860   -0.283944    0.235568
C        2.741843   -1.133990   -0.193018
H        3.644695   -0.876788    0.373460
H        2.440716   -2.157281    0.022068
H        2.928140   -1.006464   -1.265120
Ni      -0.245000   -0.646055    0.000105
H        0.029833   -2.118376    0.004086
C       -2.124197   -1.025031    0.740282
C       -2.119975   -1.162459   -0.639016
H       -2.453956   -0.103927    1.210640
H       -2.023273   -1.891291    1.386529
H       -2.441755   -0.349178   -1.282658
H       -2.042382   -2.139980   -1.102399

26
Ni-M-c_041, G=-841.579535 a.u.
C        0.137925    2.112930   -0.070897
H       -0.056150    3.191885   -0.105658
C        1.450282    1.681861   -0.066572
H        2.284838    2.372342   -0.121323
N       -0.934059    1.301468   -0.041197
C       -2.238312    1.930391    0.040105
H       -2.675450    1.872850    1.051324
H       -2.191320    2.996017   -0.227896
H       -2.955387    1.460997   -0.647589
C        2.572584   -0.606503    1.469438
H        2.665811   -1.696854    1.488812
H        3.572412   -0.158549    1.437709
H        2.068678   -0.279064    2.382847
C        2.577603   -0.717444   -1.409724
H        3.575233   -0.263420   -1.412714
H        2.676546   -1.805238   -1.341039
H        2.073738   -0.467410   -2.347293
P        1.575872   -0.075826    0.005211
Ni      -0.553075   -0.622434    0.020393
H       -0.006686   -2.015176    0.063382
C       -2.496050   -1.328342    0.658066
C       -2.423787   -1.427134   -0.701284
H       -2.941679   -0.463163    1.138935
H       -2.254530   -2.173420    1.295545
H       -2.800428   -0.637749   -1.345822
H       -2.130654   -2.353347   -1.184805

22
Ni-M-c_042, G=-858.515093 a.u.
C       -1.856597    1.344910   -0.252025
H       -2.778508    1.872164   -0.460922
C       -0.651550    1.958173   -0.034041
H       -0.644418    3.049400    0.063191
N        0.529472    1.314755    0.048680
C        1.686257    2.112376    0.411063
H        1.930117    2.052694    1.485345
H        2.579240    1.791338   -0.141179
H        1.532615    3.175304    0.175611
S       -1.782501   -0.392567   -0.523946
C       -2.488242   -1.136790    1.014177
H       -3.551989   -0.890901    1.055202
H       -2.358119   -2.219598    0.949366
H       -1.978159   -0.743329    1.894744
Ni       0.424400   -0.617253   -0.151075
H        0.156853   -2.076580   -0.299710
C        2.419354   -1.048599   -0.639994
C        2.270261   -1.105265    0.725341
H        2.768546   -0.144801   -1.131239
H        2.377325   -1.946213   -1.248153
H        2.515415   -0.255077    1.353790
H        2.104686   -2.052366    1.229319

22
Ni-M-c_043, G=-920.277543 a.u.
C        2.393499   -0.123321    0.273099
H        3.450640   -0.284610    0.441584
C        1.771383    1.046551    0.278487
H        2.348258    1.951967    0.466609
N        0.357139    1.221517    0.002301
C        0.242427    1.889159   -1.337897
H       -0.806824    2.104872   -1.546597
H        0.802267    2.832316   -1.349795
H        0.639264    1.226537   -2.109904
C       -0.223032    2.108373    1.054712
H       -1.278137    2.285202    0.835048
H       -0.125550    1.628207    2.030752
H        0.292374    3.076675    1.077505
Cl       1.494034   -1.608985   -0.039083
Ni      -0.587062   -0.669277   -0.098882
H       -1.055205   -2.038533   -0.260079
C       -2.489590   -0.480105    0.799828
C       -2.560086   -0.125883   -0.529194
H       -2.360879    0.268779    1.577746
H       -2.758456   -1.477470    1.134099
H       -2.528206    0.917193   -0.831971
H       -2.887980   -0.837883   -1.282189

22
Ni-M-c_044, G=-559.908236 a.u.
C        2.082925   -1.224156    0.169974
H        2.905294   -1.917277    0.277837
C        2.068563    0.096977    0.203943
H        2.993310    0.649335    0.360337
N        0.842496    0.849670    0.009739
C        0.957306    1.609213   -1.276202
H        0.067559    2.227658   -1.410502
H        1.837976    2.263230   -1.263519
H        1.043578    0.908285   -2.109253
C        0.674827    1.803807    1.145282
H       -0.235240    2.388262    0.990070
H        0.599692    1.248188    2.082516
H        1.525255    2.494624    1.204506
F        0.878595   -1.884238   -0.039052
Ni      -0.684516   -0.610194   -0.098812
H       -1.562819   -1.758036   -0.238595
C       -2.407529    0.188151    0.773159
C       -2.356853    0.517268   -0.567337
H       -2.045078    0.874139    1.535592
H       -2.996137   -0.653164    1.126063
H       -1.983498    1.485279   -0.891267
H       -2.903703   -0.062193   -1.306654

22
Ni-M-c_045, G=-535.541214 a.u.
C        1.830064   -1.405852    0.000102
H        2.656114   -2.124015    0.000169
C        2.073876   -0.081599    0.000138
H        3.062515    0.370746    0.000213
O        0.620328   -1.934062   -0.000014
N        0.915036    0.804851    0.000013
C        0.935972    1.656547   -1.210627
H        0.874401    1.020908   -2.096707
H        0.092097    2.354974   -1.202108
H        1.865136    2.243726   -1.260235
C        0.935773    1.656680    1.210559
H        0.874095    1.021137    2.096701
H        1.864909    2.243896    1.260240
H        0.091874    2.355076    1.201837
Ni      -0.685966   -0.635135   -0.000070
H       -1.627211   -1.752835   -0.000198
C       -2.261660    0.541182    0.688829
C       -2.261596    0.541437   -0.688705
H       -1.827696    1.362663    1.251395
H       -2.887072   -0.143958    1.252233
H       -1.827597    1.363130   -1.250931
H       -2.886955   -0.143505   -1.252409

26
Ni-M-c_046, G=-575.186645 a.u.
C        1.915059    1.072068    0.135732
H        2.939540    1.413500    0.232501
C        0.840175    1.849197    0.192786
H        0.921195    2.923825    0.335899
O        1.744890   -0.282037   -0.092982
N       -0.486125    1.279737    0.014791
C       -1.053194    1.805942   -1.265480
H       -0.441947    1.463765   -2.103238
H       -2.076825    1.446315   -1.389251
H       -1.069602    2.903012   -1.258134
C        2.930928   -1.120770    0.036125
H        3.722315   -0.704869   -0.591558
H        3.236350   -1.155851    1.084568
H        2.643805   -2.107580   -0.316469
C       -1.353197    1.695356    1.153287
H       -2.361354    1.300380    1.005279
H       -0.939955    1.309799    2.087841
H       -1.416212    2.789309    1.215312
Ni      -0.141962   -0.800999   -0.084375
H        0.267157   -2.195166   -0.201741
C       -1.856271   -1.680252    0.758090
C       -2.052996   -1.481308   -0.589864
H       -2.216517   -0.964483    1.492573
H       -1.530845   -2.640791    1.145149
H       -2.598020   -0.615354   -0.954401
H       -1.883414   -2.281103   -1.305570

30
Ni-M-c_047, G=-881.239241 a.u.
C       -1.133165   -1.894119   -0.000007
H       -1.880018   -2.689461   -0.000007
C        0.175270   -2.144667   -0.000004
H        0.525969   -3.175071   -0.000001
N       -1.703409   -0.546680   -0.000006
P        1.317254   -0.732085    0.000014
C       -2.564839   -0.416274   -1.223510
H       -3.310470   -1.221377   -1.247506
H       -3.068409    0.549936   -1.199616
H       -1.938466   -0.479966   -2.115234
C       -2.564782   -0.416246    1.223536
H       -3.068351    0.549965    1.199643
H       -3.310414   -1.221346    1.247584
H       -1.938367   -0.479921    2.115232
C        2.426178   -1.006304   -1.450356
H        3.196290   -0.228117   -1.474169
H        2.920358   -1.981555   -1.391407
H        1.850254   -0.953011   -2.378561
C        2.426113   -1.006292    1.450438
H        2.920280   -1.981553    1.391527
H        3.196235   -0.228118    1.474267
H        1.850151   -0.952975    2.378617
Ni      -0.338868    0.935204   -0.000040
H       -1.503455    1.846077   -0.000117
C        0.776333    2.640649    0.684415
C        0.776670    2.640431   -0.684400
H        1.607681    2.228767    1.250112
H        0.044266    3.214481    1.244481
H        1.608313    2.228422   -1.249556
H        0.044851    3.214069   -1.245004

22
Ni-M-c_048, G=-858.528774 a.u.
C        2.345912   -0.195638    0.220643
H        3.419805   -0.312038    0.357289
C        1.810026    1.028162    0.244627
H        2.396763    1.937010    0.379412
N        0.383589    1.224826    0.005547
C        0.230867    1.883653   -1.319972
H       -0.821937    2.101672   -1.517589
H        0.792918    2.828495   -1.351650
H        0.613389    1.213906   -2.092744
C       -0.172544    2.096269    1.064466
H       -1.232980    2.287250    0.873889
H       -0.059363    1.601646    2.031795
H        0.351019    3.063588    1.096525
S        1.419051   -1.669004   -0.030412
Ni      -0.540425   -0.695503   -0.077860
H       -0.949044   -2.089669   -0.241195
C       -2.435974   -0.396410    0.781938
C       -2.515235   -0.102423   -0.559270
H       -2.323798    0.388463    1.525173
H       -2.698403   -1.377492    1.163339
H       -2.487366    0.925643   -0.908871
H       -2.837358   -0.845782   -1.282116

26
Ni-M-c_049, G=-898.178035 a.u.
C        1.728605    1.440074    0.146373
H        2.648548    1.998278    0.294589
C        0.529132    1.977578    0.354445
H        0.426225    3.008543    0.693910
N       -0.713885    1.265190    0.098530
C       -1.315811    1.822619   -1.156981
H       -2.281625    1.346582   -1.336602
H       -1.469452    2.905382   -1.067477
H       -0.651128    1.623374   -1.999788
C       -1.640135    1.507974    1.241356
H       -2.592329    1.009383    1.048744
H       -1.199120    1.113304    2.159271
H       -1.831219    2.581360    1.368585
S        1.855291   -0.194337   -0.554989
C        2.891554   -1.076098    0.682815
H        2.425960   -1.057444    1.668357
H        2.985088   -2.103191    0.324762
H        3.875991   -0.603679    0.705797
Ni      -0.267261   -0.776120   -0.195497
H        0.241036   -2.120546   -0.464920
C       -1.838137   -1.877576    0.797972
C       -2.237965   -1.567535   -0.473447
H       -2.128698   -1.265465    1.648012
H       -1.377322   -2.833084    1.027754
H       -2.881485   -0.713945   -0.668374
H       -2.098070   -2.266635   -1.293775

18
Ni-M-c_050, G=-782.037346 a.u.
C        1.344394   -1.966581    0.000003
H        1.847687   -2.941357    0.000010
C        2.148843   -0.752442    0.000013
H        3.231962   -0.842899    0.000077
O        0.097941   -1.971612   -0.000010
P        1.276854    0.683665   -0.000082
C        2.430762    2.109980    0.000057
H        3.475013    1.788665    0.000177
H        2.235347    2.728391   -0.884018
H        2.235140    2.728381    0.884093
Ni      -1.006534   -0.381814    0.000028
H       -2.139165   -1.280581    0.000019
C       -2.370708    1.087654    0.686196
C       -2.370695    1.087620   -0.686229
H       -1.744853    1.774467    1.251966
H       -3.122654    0.540944    1.248623
H       -1.744822    1.774411   -1.252005
H       -3.122622    0.540887   -1.248660

14
Ni-M-c_051, G=-798.978518 a.u.
C        2.165053   -0.945920   -0.000048
H        3.067369   -1.569204   -0.000101
C        2.297093    0.538895   -0.000021
H        3.298415    0.969364   -0.000036
O        1.057827   -1.486942   -0.000015
S        0.965954    1.480075    0.000022
Ni      -0.598709   -0.477618    0.000051
H       -1.326706   -1.728072    0.000050
C       -2.414764    0.386892    0.686365
C       -2.414668    0.386875   -0.686508
H       -2.079883    1.254605    1.252059
H       -2.914985   -0.397017    1.248757
H       -2.079699    1.254566   -1.252186
H       -2.914816   -0.397050   -1.248942

14
Ni-M-c_052, G=-861.238181 a.u.
C        2.315432    0.443383    0.000254
H        3.247432    0.985531    0.000426
C        2.109060   -0.887290    0.000302
H        2.995112   -1.531012    0.000561
O        0.957704   -1.520121    0.000066
Cl       0.861385    1.473154   -0.000187
Ni      -0.587880   -0.524135   -0.000326
H       -1.295889   -1.780783   -0.000620
C       -2.309953    0.410650    0.689669
C       -2.310452    0.410951   -0.688685
H       -1.959486    1.271497    1.253732
H       -2.847537   -0.345639    1.253449
H       -1.960411    1.272305   -1.252237
H       -2.848285   -0.344934   -1.252767

14
Ni-M-c_053, G=-500.868730 a.u.
C        2.012469    1.000005    0.000119
H        2.673611    1.850258    0.000147
C        2.218167   -0.323161   -0.000012
H        3.242723   -0.702650   -0.000066
O        1.253749   -1.233023   -0.000007
F        0.642392    1.378058    0.000003
Ni      -0.400745   -0.445475   -0.000085
H       -0.987160   -1.762377    0.000129
C       -2.158848    0.392785    0.689261
C       -2.158953    0.393141   -0.689078
H       -1.826833    1.264706    1.248679
H       -2.671282   -0.378614    1.255974
H       -1.827070    1.265134   -1.248456
H       -2.671649   -0.378125   -1.255733

18
Ni-M-c_054, G=-516.124249 a.u.
C        2.094750   -0.902702    0.005577
H        3.042556   -1.445838    0.008459
C        2.071449    0.422256    0.225435
H        2.896592    1.081583    0.461545
O        1.005658   -1.629850   -0.207038
O        0.773863    0.991510    0.293327
C        0.686998    2.293339   -0.288802
H        1.399832    2.964635    0.204498
H        0.902110    2.258877   -1.363462
H       -0.324945    2.665924   -0.115515
Ni      -0.515112   -0.619589   -0.033953
H       -1.260176   -1.853522   -0.182026
C       -2.175477    0.300273    0.784793
C       -2.225245    0.409983   -0.589297
H       -1.775136    1.101116    1.401602
H       -2.717214   -0.481739    1.307797
H       -1.882883    1.306760   -1.099884
H       -2.808597   -0.281475   -1.188892

22
Ni-M-c_055, G=-822.173543 a.u.
C       -1.032310    2.166492    0.000038
H       -1.414908    3.195313    0.000075
C       -1.910188    1.119108    0.000072
H       -2.984287    1.278502    0.000100
O        0.274581    2.098047   -0.000030
C       -1.763251   -1.446855   -1.437059
H       -1.487559   -0.942157   -2.367628
H       -1.332536   -2.454886   -1.443881
H       -2.854793   -1.535128   -1.396315
C       -1.762775   -1.446823    1.437251
H       -1.486862   -0.942037    2.367706
H       -2.854320   -1.535210    1.396830
H       -1.331947   -2.454808    1.444014
P       -1.114522   -0.468154   -0.000025
Ni       1.110070    0.427751   -0.000048
H        2.381715    1.190248    0.000071
C        2.210779   -1.220944    0.687597
C        2.210645   -1.221061   -0.687700
H        1.512162   -1.833149    1.250963
H        3.031725   -0.785860    1.248181
H        1.511953   -1.833392   -1.250828
H        3.031466   -0.786034   -1.248515

18
Ni-M-c_056, G=-839.120246 a.u.
C       -2.215255   -0.224124   -0.390893
H       -3.231506    0.005259   -0.686929
C       -1.820660   -1.441040    0.069417
H       -2.572115   -2.231662    0.183560
O       -0.606121   -1.798209    0.401574
S       -0.956791    0.991007   -0.623639
C       -1.155668    2.091367    0.844477
H       -1.071940    1.513837    1.767332
H       -0.376990    2.859212    0.804713
H       -2.133600    2.575495    0.794043
Ni       0.755388   -0.576342    0.117690
H        1.657314   -1.620673    0.597098
C        2.394299    0.300096   -0.831514
C        2.297294    0.794755    0.449430
H        1.979323    0.842208   -1.676880
H        3.055881   -0.527743   -1.066284
H        1.816478    1.749125    0.647153
H        2.883848    0.375747    1.260989

18
Ni-M-c_057, G=-900.861861 a.u.
C        2.411455    0.191477   -0.000062
H        3.490785    0.135577   -0.000111
C        1.692493    1.307829   -0.000039
H        2.156497    2.288550   -0.000071
O        0.315297    1.282600    0.000022
C       -0.316135    2.596213    0.000041
H       -0.022552    3.138996   -0.901273
H       -1.390799    2.426787    0.000079
H       -0.022489    3.139000    0.901332
Cl       1.599091   -1.372875   -0.000011
Ni      -0.554567   -0.609392    0.000077
H       -0.964332   -1.990338    0.000135
C       -2.483665   -0.228485    0.689511
C       -2.483528   -0.228510   -0.689742
H       -2.384506    0.692635    1.260633
H       -2.790693   -1.106901    1.250476
H       -2.384247    0.692572   -1.260904
H       -2.790446   -1.106962   -1.250710

18
Ni-M-c_058, G=-540.490524 a.u.
C        2.281742   -0.840964    0.000101
H        3.191925   -1.420086    0.000162
C        2.095032    0.470556    0.000557
H        2.909342    1.185321    0.001046
O        0.805280    0.962050    0.000610
C        0.685428    2.411406   -0.000609
H        1.151681    2.814234   -0.902826
H       -0.380490    2.633453    0.000414
H        1.153646    2.815853    0.899862
F        1.133111   -1.634372   -0.000462
Ni      -0.581592   -0.588065   -0.000132
H       -1.353453   -1.801030   -0.000583
C       -2.313366    0.299311    0.691809
C       -2.313407    0.299831   -0.691246
H       -1.961111    1.158451    1.260048
H       -2.859240   -0.454348    1.252719
H       -1.961219    1.159442   -1.258813
H       -2.859313   -0.453377   -1.252732

26
Ni-M-c_059, G=-861.818876 a.u.
C       -0.831490   -2.147451    0.002071
H       -1.426505   -3.056281    0.003057
C        0.501677   -2.110062    0.001459
H        1.054761   -3.045506    0.002176
O       -1.591308   -0.986389    0.001960
C        2.446114   -0.502120   -1.455805
H        1.865780   -0.581119   -2.379358
H        3.021696    0.429128   -1.482541
H        3.146111   -1.342079   -1.400425
C       -3.039334   -1.202878   -0.001751
H       -3.312664   -1.750386   -0.906659
H       -3.315578   -1.760266    0.896207
H       -3.493824   -0.217082    0.003003
C        2.447319   -0.499585    1.454333
H        3.022825    0.431769    1.479031
H        1.867758   -0.577120    2.378496
H        3.147368   -1.339553    1.399779
P        1.312475   -0.489553   -0.000275
Ni      -0.693445    0.794876   -0.000557
H       -2.023387    1.432260   -0.000969
C       -0.024564    2.670154    0.688887
C       -0.022975    2.670500   -0.687625
H        0.879333    2.458293    1.253689
H       -0.859829    3.082364    1.247006
H        0.882401    2.459260   -1.250259
H       -0.856938    3.082847   -1.247605

18
Ni-M-c_060, G=-839.116629 a.u.
C        2.343185    0.189365    0.058967
H        3.428864    0.206935    0.102802
C        1.672155    1.337909    0.153698
H        2.097984    2.327311    0.279698
O        0.268627    1.296663    0.168994
C       -0.356839    2.520408   -0.228303
H       -0.170140    2.725900   -1.288420
H       -1.427021    2.414294   -0.050097
H        0.025648    3.346736    0.381503
S        1.568914   -1.385968   -0.104228
Ni      -0.478537   -0.637530    0.004913
H       -0.776086   -2.054139   -0.047648
C       -2.389646   -0.231477    0.743653
C       -2.429935   -0.228718   -0.633385
H       -2.295325    0.690938    1.311966
H       -2.658416   -1.115427    1.313626
H       -2.379652    0.695860   -1.203320
H       -2.731983   -1.110284   -1.189761

22
Ni-M-c_061, G=-878.763744 a.u.
C       -1.826775    1.328666   -0.147283
H       -2.795356    1.814731   -0.185766
C       -0.709949    2.019959    0.078903
H       -0.692889    3.092439    0.246873
O        0.520231    1.396701    0.122258
C        1.661391    2.294010    0.201172
H        1.553510    2.942947    1.073678
H        2.544847    1.669115    0.314417
H        1.729974    2.881678   -0.717432
S       -1.740423   -0.402636   -0.552545
C       -2.651612   -1.192682    0.840795
H       -3.692088   -0.864764    0.795065
H       -2.598270   -2.269948    0.670815
H       -2.202883   -0.932588    1.799522
Ni       0.444378   -0.666164   -0.127559
H        0.162857   -2.077020   -0.272998
C        2.474991   -1.147656   -0.563127
C        2.280372   -1.219290    0.791364
H        2.862206   -0.249007   -1.039259
H        2.419882   -2.034447   -1.188013
H        2.510376   -0.382810    1.447865
H        2.069645   -2.167214    1.278605

18
Ni-M-c_062, G=-1105.012563 a.u.
C        2.123472   -1.249343    0.000026
H        3.019378   -1.871929    0.000064
C        2.297233    0.173362    0.000054
H        3.308329    0.574529    0.000184
S        0.676010   -2.076307   -0.000033
P        0.904805    1.128659   -0.000196
C        1.367121    2.902560   -0.000017
H        2.451617    3.036749    0.000033
H        0.938967    3.388724   -0.884733
H        0.938917    3.388557    0.884769
Ni      -0.899291   -0.436906    0.000094
H       -1.755977   -1.617287    0.000571
C       -2.659788    0.656689    0.682989
C       -2.660342    0.655878   -0.683041
H       -2.246063    1.487910    1.249364
H       -3.210707   -0.091303    1.246562
H       -2.247002    1.486352   -1.250792
H       -3.211731   -0.092789   -1.245252

22
Ni-M-c_063, G=-1206.912650 a.u.
C        2.006468   -1.579019    0.000488
H        2.743424   -2.374289    0.000778
C        2.232545   -0.270988    0.000445
H        3.271090    0.058891    0.000718
P        0.877404    0.954366   -0.000106
C        1.241938    2.026968   -1.456063
H        0.523111    2.852511   -1.486603
H        2.250716    2.447392   -1.394824
H        1.148610    1.449283   -2.379980
C        1.240892    2.027251    1.455901
H        0.521928    2.852700    1.485843
H        1.147060    1.449705    2.379853
H        2.249648    2.447814    1.395241
Cl       0.355848   -2.255821    0.000070
Ni      -1.050915   -0.441526   -0.000417
H       -2.101621   -1.474984   -0.000501
C       -2.596435    0.825130    0.688481
C       -2.597251    0.825180   -0.687641
H       -2.089298    1.604023    1.252200
H       -3.263089    0.175877    1.248695
H       -2.090754    1.604095   -1.251902
H       -3.264609    0.176023   -1.247119

22
Ni-M-c_064, G=-1145.163267 a.u.
C        1.870407   -1.649551    0.000004
H        2.629629   -2.433202   -0.000020
C        2.242646   -0.351957    0.000013
H        3.291042   -0.059252    0.000004
P        0.913837    0.857347    0.000043
C        1.246904    1.976450   -1.440067
H        0.521567    2.797568   -1.459287
H        2.254878    2.402733   -1.390338
H        1.149972    1.404815   -2.367681
C        1.247248    1.976658    1.439912
H        0.522003    2.797856    1.459126
H        1.150438    1.405193    2.367643
H        2.255257    2.402830    1.389919
S        0.222880   -2.275376    0.000019
Ni      -1.022905   -0.450598   -0.000034
H       -2.076724   -1.497054   -0.000278
C       -2.479253    0.934619    0.686713
C       -2.479057    0.934959   -0.686499
H       -1.944538    1.694203    1.250543
H       -3.167690    0.312156    1.248962
H       -1.944184    1.694841   -1.249780
H       -3.167324    0.312779   -1.249272

26
Ni-M-c_065, G=-1184.813118 a.u.
C       -1.383551   -1.941217   -0.073575
H       -2.171700   -2.691507   -0.054270
C       -0.091579   -2.229951    0.106949
H        0.208730   -3.262592    0.282489
P        1.161137   -0.901713    0.055636
C        2.298732   -1.375083   -1.318680
H        3.136736   -0.671233   -1.356111
H        2.697705   -2.383892   -1.172190
H        1.767618   -1.333928   -2.273723
C        2.171023   -1.170498    1.576425
H        3.010505   -0.467457    1.587095
H        1.561272   -0.998880    2.468077
H        2.572318   -2.188691    1.607862
S       -1.932363   -0.294147   -0.532616
C       -3.238644    0.030579    0.718482
H       -3.660120    1.006611    0.471887
H       -4.007724   -0.738936    0.620314
H       -2.822033    0.039632    1.725890
Ni      -0.173402    1.023721   -0.128978
H       -1.212304    2.076051   -0.243285
C        1.046401    2.560787    0.771323
C        1.267747    2.566988   -0.578761
H        1.711002    2.032838    1.450325
H        0.316010    3.225186    1.223199
H        2.115301    2.045523   -1.015791
H        0.711933    3.229494   -1.236044

14
Ni-M-c_066, G=-1184.214753 a.u.
C        1.940444    1.263094    0.000092
H        2.629758    2.106622    0.000153
C        2.489734    0.044600    0.000113
H        3.535414   -0.229455    0.000155
S        0.241165    1.654227   -0.000049
Cl       1.413425   -1.379409    0.000016
Ni      -0.660287   -0.456664   -0.000143
H       -1.170566   -1.860907   -0.000340
C       -2.535666    0.111373    0.690955
C       -2.535826    0.111705   -0.690548
H       -2.373679    1.028461    1.249410
H       -2.898808   -0.745095    1.250390
H       -2.373981    1.029102   -1.248538
H       -2.899075   -0.744465   -1.250372

18
Ni-M-c_067, G=-1162.105266 a.u.
C       -2.180934    0.876846   -0.187354
C       -1.349482    1.898350    0.092348
S       -1.484423   -0.718472   -0.562560
S        0.387439    1.793714    0.241273
C       -2.123502   -1.759558    0.812505
H       -3.213607   -1.793574    0.745728
H       -1.711079   -2.761107    0.676859
H       -1.814083   -1.349086    1.774460
H       -3.254164    0.982895   -0.315698
H       -1.777571    2.890029    0.237868
Ni       0.685727   -0.447046   -0.118018
H        0.754875   -1.936147   -0.294948
C        2.749730   -0.331506   -0.596353
C        2.617736   -0.520326    0.756716
H        2.879342    0.663048   -1.013004
H        2.896473   -1.170320   -1.269670
H        2.645815    0.318922    1.445077
H        2.664097   -1.514070    1.191259

18
Ni-M-c_068, G=-1223.847096 a.u.
C       -2.164147    0.666785   -0.361065
H       -2.991334    1.344075   -0.559626
C       -2.422295   -0.608090   -0.090809
H       -3.407681   -1.058138   -0.052981
S       -0.528306    1.340496   -0.542599
C       -0.502784    2.603402    0.797617
H        0.460304    3.114021    0.726111
H       -1.299074    3.327016    0.611934
H       -0.620557    2.137283    1.776405
Cl      -1.147019   -1.785721    0.248862
Ni       0.790903   -0.575072    0.057769
H        1.452595   -1.830646    0.377600
C        2.655980   -0.069909   -0.793169
C        2.639122    0.302057    0.533118
H        2.408046    0.636957   -1.582053
H        3.098596   -1.011213   -1.106547
H        2.397374    1.320328    0.828653
H        3.073417   -0.333825    1.299756

20
Ni-M-c_069, G=-1039.205543 a.u.
C        1.364220   -0.726417   -0.000009
C        1.350478    0.660259   -0.000016
C        2.552651    1.361033    0.000060
C        3.747174    0.635735    0.000140
C        3.738147   -0.761526    0.000143
C        2.530263   -1.465652    0.000067
H        2.552728    2.445673    0.000053
H        4.689751    1.172907    0.000199
H        4.672426   -1.312827    0.000205
H        2.488625   -2.549590    0.000068
F        0.142946   -1.405300   -0.000080
Cl      -0.200953    1.512832   -0.000133
Ni      -1.646419   -0.491458   -0.000250
H       -2.318588   -1.759776   -0.000503
C       -3.447708    0.268015    0.691929
C       -3.448027    0.268527   -0.690996
H       -3.154103    1.151281    1.256751
H       -3.934657   -0.525162    1.253027
H       -3.154725    1.152254   -1.255251
H       -3.935229   -0.524212   -1.252492

22
Ni-M-c_070, G=-1015.903968 a.u.
C        3.641963    0.847470   -0.000001
C        4.073041   -0.500849   -0.000006
C        3.289656   -1.636538    0.000001
C        2.364933    1.373188    0.000003
C        1.879573   -1.711493    0.000015
C        1.087640    0.733274   -0.000002
C        0.968474   -0.686637    0.000012
H        4.438654    1.587167    0.000001
H        5.148901   -0.653505   -0.000014
H        3.805002   -2.592612   -0.000003
H        2.305274    2.458608    0.000007
H        1.440611   -2.706101    0.000026
F       -0.337290   -1.137908    0.000022
S       -0.297044    1.755223   -0.000029
Ni      -1.931625    0.278587    0.000028
H       -2.824089    1.402749    0.000007
C       -3.499851   -0.963348   -0.685720
C       -3.499994   -0.963274    0.685637
H       -2.983674   -1.739286   -1.248824
H       -4.152640   -0.305791   -1.253004
H       -2.983936   -1.739158    1.248922
H       -4.152892   -0.305655    1.252724

20
Ni-M-c_071, G=-977.454006 a.u.
C        1.371297   -0.702079   -0.000041
C        1.228777    0.682494   -0.000042
C        2.439002    1.404529    0.000065
C        3.669432    0.748982    0.000155
C        3.742797   -0.648071    0.000145
C        2.563713   -1.397862    0.000043
H        2.393597    2.489198    0.000071
H        4.583435    1.336392    0.000236
H        4.703538   -1.153120    0.000220
H        2.563230   -2.482892    0.000034
F        0.184880   -1.460298   -0.000136
S       -0.362516    1.446867   -0.000201
Ni      -1.573960   -0.500591   -0.000132
H       -2.276586   -1.817908   -0.000225
C       -3.340739    0.307774    0.692816
C       -3.340999    0.307998   -0.692098
H       -3.054991    1.194721    1.250229
H       -3.824367   -0.487610    1.251066
H       -3.055484    1.195161   -1.249286
H       -3.824836   -0.487175   -1.250468

24
Ni-M-c_072, G=-1017.097256 a.u.
C        1.396521   -0.810565    0.214864
C        1.324975    0.505988   -0.227482
C        2.524609    1.129885   -0.595788
C        3.730688    0.434900   -0.491974
C        3.752138   -0.885630   -0.034374
C        2.566261   -1.533853    0.326201
H        2.505105    2.150368   -0.965577
H        4.655753    0.924397   -0.778118
H        4.692274   -1.422755    0.037761
H        2.548714   -2.560080    0.676744
F        0.200655   -1.450971    0.563909
S       -0.256172    1.341566   -0.350559
C       -0.329834    2.251372    1.252465
H        0.487545    2.973966    1.282343
H       -1.282362    2.786953    1.267866
H       -0.265808    1.566424    2.099594
Ni      -1.578635   -0.640502    0.076436
H       -2.221441   -1.902213    0.395402
C       -3.504533    0.143827    0.122152
C       -3.247951   -0.353001   -1.140849
H       -3.370350    1.199919    0.345146
H       -4.059153   -0.439752    0.851759
H       -2.882514    0.293930   -1.935582
H       -3.590354   -1.340950   -1.435080

26
Ni-M-c_073, G=-1072.684977 a.u.
C        4.149635    0.408853    0.000286
C        3.774334   -0.905087    0.000486
C        2.449242   -1.427542    0.000201
C        3.286973    1.542984   -0.000278
C        1.245459   -0.782565   -0.000080
C        1.921270    1.632857   -0.000456
C        0.872388    0.626322   -0.000109
H        5.214876    0.622253    0.000493
H        4.561449   -1.653584    0.000842
H        2.392678   -2.513014    0.000255
H        3.800507    2.501589   -0.000610
H        1.552483    2.650134   -0.000955
N       -0.409795    0.957873    0.000072
C       -0.758001    2.381579    0.000222
H       -0.376883    2.895086   -0.891322
H       -1.840419    2.494143    0.000810
H       -0.375934    2.895123    0.891331
Cl      -0.145575   -1.901078   -0.000334
Ni      -1.836797   -0.444173   -0.000036
H       -2.719302   -1.610936   -0.000177
C       -3.544199    0.543167    0.689382
C       -3.544164    0.543597   -0.688903
H       -3.161640    1.384925    1.261017
H       -4.115128   -0.193573    1.246573
H       -3.161609    1.385730   -1.259987
H       -4.115042   -0.192817   -1.246579

26
Ni-M-c_074, G=-712.322895 a.u.
C        4.059042    0.158206   -0.000020
C        3.616255   -1.136236   -0.000010
C        2.263894   -1.584570   -0.000004
C        3.269256    1.347491   -0.000028
C        1.128919   -0.843855    0.000006
C        1.911216    1.529796   -0.000014
C        0.824855    0.572233    0.000014
H        5.134698    0.310037   -0.000027
H        4.364238   -1.923478   -0.000009
H        2.101541   -2.659567   -0.000006
H        3.846672    2.269051   -0.000045
H        1.593188    2.565416   -0.000023
N       -0.452979    0.910139    0.000043
C       -0.810687    2.327516    0.000036
H       -0.431115    2.843817   -0.890836
H       -1.896383    2.427413    0.000030
H       -0.431128    2.843821    0.890911
F       -0.031223   -1.616553    0.000010
Ni      -1.757773   -0.601237    0.000037
H       -2.530862   -1.838152    0.000029
C       -3.515681    0.234369    0.691402
C       -3.515621    0.234312   -0.691561
H       -3.197658    1.106589    1.257692
H       -4.037481   -0.537125    1.249629
H       -3.197529    1.106481   -1.257893
H       -4.037366   -0.537226   -1.249778

34
Ni-M-c_075, G=-747.007378 a.u.
C       -3.493745    0.762414   -0.736635
C       -2.201531    1.284094   -0.409643
C       -1.067219    0.653851    0.016523
C       -3.990770   -0.484455   -0.489364
C       -0.866360   -0.789290    0.186251
C       -3.303091   -1.562435    0.146352
C       -1.977343   -1.688529    0.446176
H       -4.172658    1.483385   -1.184263
H       -2.130177    2.356245   -0.549689
H       -5.027376   -0.669899   -0.756898
H       -3.922494   -2.418523    0.404547
C        0.672298   -2.626785    0.334720
H        0.082899   -3.247865   -0.350522
H        1.727077   -2.810957    0.130062
H        0.473666   -2.961692    1.361759
H       -1.695398   -2.624602    0.916336
C        0.212821    2.769471   -0.339972
H        0.112652    2.657216   -1.420639
H       -0.567211    3.436589    0.044907
H        1.184228    3.205501   -0.116627
C        0.265773    1.614410    1.802405
H        0.233607    0.645620    2.302412
H        1.216400    2.103609    2.020681
H       -0.561429    2.238502    2.160681
N        0.382779   -1.205002    0.165410
N        0.151325    1.427541    0.311447
Ni       1.689903    0.246255   -0.149945
H        2.528496    1.429452   -0.368162
C        3.556403   -0.749405    0.066076
C        3.147559   -0.835433   -1.239611
H        3.361984   -1.547650    0.778070
H        4.251090    0.020470    0.386064
H        2.616412   -1.706363   -1.613954
H        3.503430   -0.129375   -1.983966

24
Ni-M-c_076, G=-649.036554 a.u.
C        3.634199   -0.644826   -0.014283
C        2.560160   -1.477426   -0.006054
C        1.240550   -0.903197    0.002918
C        1.086179    0.604831   -0.007961
C        2.289170    1.420080   -0.011715
C        3.497999    0.807693   -0.013114
H        4.637857   -1.060073   -0.020269
H        2.648586   -2.558289   -0.003406
H        2.218697    2.500914   -0.002655
H        4.405659    1.403171   -0.012310
O        0.201868   -1.600744    0.020761
N       -0.154147    0.987776   -0.002871
C       -0.525954    2.395497    0.005882
H       -1.437937    2.524880   -0.581954
H       -0.749287    2.692592    1.038990
H        0.245687    3.057580   -0.392324
Ni      -1.445365   -0.625562    0.024851
H       -2.164582   -1.885970    0.051734
C       -3.253474    0.274747    0.643012
C       -3.272920    0.144728   -0.722658
H       -2.950094    1.203939    1.119265
H       -3.722541   -0.466618    1.283899
H       -2.973161    0.961171   -1.376425
H       -3.760042   -0.698798   -1.202526

26
Ni-M-c_077, G=-687.961992 a.u.
C        3.524658   -1.154658   -0.000018
C        2.203308   -1.603449    0.000020
C        0.986409   -0.899135    0.000036
C        4.016938    0.144847   -0.000047
C        0.809223    0.570969    0.000032
C        3.257005    1.321871   -0.000040
C        1.882627    1.507569   -0.000003
H        4.273253   -1.945246   -0.000026
H        2.053253   -2.680155    0.000042
H        5.097426    0.262996   -0.000078
H        3.834368    2.245431   -0.000070
O       -0.101191   -1.599012    0.000085
N       -0.476298    0.926182    0.000053
H        1.577159    2.548330   -0.000014
C       -0.818806    2.335678    0.000098
H       -0.432484    2.859067    0.887958
H       -0.432706    2.859084   -0.887851
H       -1.905292    2.451755    0.000242
Ni      -1.689797   -0.633501   -0.000036
H       -2.425871   -1.910493   -0.000161
C       -3.434202    0.238239    0.689604
C       -3.434106    0.238477   -0.689673
H       -3.120447    1.111362    1.255271
H       -3.949452   -0.534943    1.249994
H       -3.120316    1.111777   -1.255042
H       -3.949287   -0.534548   -1.250346

30
Ni-M-c_078, G=-727.593754 a.u.
C        3.631370    0.872391    0.078484
C        2.296717    1.363199    0.044122
C        1.099059    0.700182   -0.006315
C        4.066610   -0.424362    0.043912
C        0.822480   -0.738765   -0.020768
C        3.252673   -1.585210   -0.032572
C        1.888067   -1.712927   -0.060026
H        4.392671    1.645732    0.132635
H        2.238851    2.444214    0.066996
H        5.139700   -0.590074    0.071157
H        3.797002   -2.525947   -0.072040
O       -0.081969    1.427404   -0.038980
N       -0.453202   -1.094042   -0.009416
H        1.542839   -2.737158   -0.120304
C       -0.799711   -2.513273   -0.017390
H       -1.882832   -2.625414    0.024300
H       -0.452616   -3.013605   -0.930653
H       -0.381083   -3.040867    0.848905
C       -0.052153    2.885423   -0.084069
H        0.501645    3.208914   -0.968096
H       -1.091614    3.188821   -0.152211
H        0.399019    3.269698    0.833483
Ni      -1.747100    0.389836    0.006965
H       -2.573220    1.600479    0.020676
C       -3.497382   -0.526237   -0.642919
C       -3.467810   -0.520960    0.736220
H       -3.163509   -1.387322   -1.215983
H       -4.051684    0.228866   -1.191630
H       -3.109240   -1.377641    1.300959
H       -3.998486    0.238181    1.302456

34
Ni-M-c_079, G=-1033.647699 a.u.
C       -3.697067    0.521807   -0.692824
C       -2.416285    1.097112   -0.410911
C       -1.237287    0.516880   -0.029525
C       -4.111224   -0.749503   -0.420051
C       -0.942648   -0.907594    0.160769
C       -3.348279   -1.781708    0.212252
C       -2.011393   -1.848329    0.476245
H       -4.428172    1.203076   -1.120341
H       -2.391176    2.175673   -0.550841
H       -5.144290   -0.997151   -0.649503
H       -3.923313   -2.655107    0.512390
C        0.626289   -2.708173    0.330751
H        0.022660   -3.349023   -0.322897
H        1.674128   -2.894365    0.102156
H        0.457362   -3.017244    1.371269
H       -1.687962   -2.755090    0.975330
C        0.153568    3.013290   -0.897183
H        0.089122    2.694425   -1.941102
H       -0.705998    3.644412   -0.650727
H        1.066357    3.603555   -0.774321
C        0.176659    2.214127    1.914524
H        0.159408    1.389838    2.632609
H        1.062400    2.825965    2.110165
H       -0.722409    2.825349    2.042841
N        0.324729   -1.287815    0.133022
P        0.280580    1.548245    0.200075
Ni       1.786436    0.051247   -0.116139
H        2.646398    1.245149   -0.249042
C        3.675204   -1.067512    0.156988
C        3.314307   -1.137905   -1.153586
H        3.424772   -1.854859    0.863808
H        4.351944   -0.297367    0.513661
H        2.765072   -1.986090   -1.553575
H        3.690609   -0.419977   -1.876973

24
Ni-M-c_080, G=-972.007279 a.u.
C        1.406270   -0.800266    0.000022
C        1.101452    0.663406    0.000026
C        2.221675    1.592142   -0.000026
C        3.494400    1.122809   -0.000049
C        3.774376   -0.297247   -0.000013
C        2.770211   -1.223032    0.000016
H        2.032053    2.658094   -0.000077
H        4.329118    1.816825   -0.000099
H        4.809992   -0.623749   -0.000020
H        2.984660   -2.286559    0.000028
N       -0.159291    1.007532    0.000069
C       -0.506473    2.429325    0.000104
H       -0.108634    2.930697   -0.890133
H       -1.588690    2.543918    0.000662
H       -0.107697    2.930960    0.889763
S        0.153262   -1.915263    0.000038
Ni      -1.536140   -0.490264   -0.000051
H       -2.342771   -1.706924   -0.000128
C       -3.351234    0.499462    0.682640
C       -3.351097    0.499692   -0.682659
H       -2.986520    1.348277    1.256554
H       -3.859088   -0.279765    1.243854
H       -2.986294    1.348715   -1.256206
H       -3.858840   -0.279351   -1.244232

26
Ni-M-c_081, G=-1010.935983 a.u.
C        4.133843    0.395584    0.000144
C        3.727420   -0.923511    0.000359
C        2.420795   -1.443345    0.000219
C        3.288552    1.520342   -0.000260
C        1.167016   -0.835033   -0.000029
C        1.911298    1.607262   -0.000354
C        0.875107    0.609889   -0.000063
H        5.203447    0.589732    0.000242
H        4.515932   -1.673627    0.000622
H        2.372792   -2.530175    0.000335
H        3.799341    2.482038   -0.000530
H        1.549970    2.627985   -0.000732
N       -0.413308    0.950880    0.000094
C       -0.748756    2.369147    0.000264
H       -0.362034    2.888785   -0.888638
H       -1.831108    2.493542    0.000809
H       -0.361153    2.888765    0.888787
S       -0.198532   -1.917704   -0.000233
Ni      -1.800875   -0.467012   -0.000073
H       -2.641261   -1.678453   -0.000246
C       -3.502197    0.562858    0.687812
C       -3.502172    0.563233   -0.687471
H       -3.129709    1.408872    1.258723
H       -4.058931   -0.181415    1.247729
H       -3.129674    1.409565   -1.257901
H       -4.058872   -0.180749   -1.247811

30
Ni-M-c_082, G=-1050.579469 a.u.
C       -4.152417    0.574052   -0.104154
C       -3.766648   -0.695595   -0.425624
C       -2.441176   -1.226139   -0.428271
C       -3.305712    1.647054    0.308529
C       -1.229029   -0.632654   -0.192635
C       -1.943502    1.730079    0.375539
C       -0.896694    0.770565    0.052234
H       -5.215863    0.795072   -0.136601
H       -4.546238   -1.401830   -0.697591
H       -2.393159   -2.284683   -0.676149
H       -3.832247    2.549169    0.611817
H       -1.576337    2.681362    0.740807
N        0.376576    1.131341    0.013519
C        0.703581    2.550558    0.173950
H        0.541781    2.895306    1.204321
H        1.753271    2.712261   -0.065026
H        0.115347    3.183144   -0.500914
S        0.199556   -1.737471   -0.350807
C        0.169010   -2.625218    1.265631
H        1.053459   -3.265315    1.273188
H        0.205661   -1.922002    2.098254
H       -0.733015   -3.238019    1.311624
Ni       1.802560   -0.251992   -0.145331
H        2.683123   -1.428120   -0.223572
C        3.532127    0.839306   -0.778031
C        3.530169    0.776205    0.589605
H        3.126164    1.694058   -1.313417
H        4.092631    0.123512   -1.371591
H        3.133357    1.583561    1.198815
H        4.093201    0.009166    1.112933

24
Ni-M-c_083, G=-1034.230508 a.u.
C        1.482390   -0.714356    0.000540
C        1.063225    0.637599    0.001720
C        2.145177    1.566166   -0.001071
C        3.472364    1.149069   -0.003648
C        3.818529   -0.205289   -0.003890
C        2.793880   -1.154678   -0.001792
H        1.929581    2.627810   -0.001180
H        4.255436    1.903476   -0.005590
H        4.856583   -0.521277   -0.005953
H        3.010512   -2.218637   -0.002252
N       -0.265022    0.963680    0.005877
C       -0.553380    2.385351    0.007615
H       -0.151510    2.898939   -0.881405
H       -1.632362    2.557295    0.014402
H       -0.140999    2.898019    0.892199
Cl       0.160791   -1.919730    0.002247
Ni      -1.565275   -0.468543    0.002300
H       -2.433275   -1.673071    0.002600
C       -3.235468    0.518245    0.682912
C       -3.223837    0.521205   -0.701741
H       -2.858843    1.362768    1.251933
H       -3.823546   -0.209043    1.233310
H       -2.837737    1.367719   -1.261336
H       -3.801724   -0.205008   -1.264338

32
Ni-M-c_084, G=-708.542156 a.u.
C        2.227546   -1.539410   -0.131798
C        1.135496   -0.689153   -0.011193
C        1.282594    0.720940    0.013729
C        2.602770    1.225604   -0.106001
C        3.689553    0.364815   -0.243906
C        3.520625   -1.020479   -0.260330
H        2.083562   -2.616835   -0.130304
H        2.771054    2.296052   -0.102284
H        4.686329    0.788633   -0.343681
H        4.370448   -1.686895   -0.370937
C        0.339037    2.926712    0.225938
H       -0.618986    3.411757    0.405261
H        1.021272    3.208097    1.044490
H        0.762037    3.339035   -0.706041
C       -0.579859   -2.263953   -0.767200
H       -1.627062   -2.550697   -0.632144
H       -0.428591   -1.910131   -1.789424
H        0.034887   -3.159486   -0.608003
N        0.152323    1.486071    0.157968
N       -0.239185   -1.181537    0.178232
C       -0.384480   -1.664028    1.578614
H       -1.408070   -2.004591    1.757124
H        0.304361   -2.496241    1.776536
H       -0.156220   -0.842024    2.260065
Ni      -1.441183    0.559466   -0.015598
H       -2.113629    1.850251   -0.048515
C       -3.099425   -0.123956   -1.056705
C       -3.307553   -0.325159    0.293057
H       -2.763565   -0.931770   -1.701061
H       -3.492008    0.750397   -1.564810
H       -3.156995   -1.303319    0.741435
H       -3.865485    0.389368    0.890391

26
Ni-M-c_085, G=-687.961992 a.u.
C        3.524658   -1.154658   -0.000018
C        2.203308   -1.603449    0.000020
C        0.986409   -0.899135    0.000036
C        4.016938    0.144847   -0.000047
C        0.809223    0.570969    0.000032
C        3.257005    1.321871   -0.000040
C        1.882627    1.507569   -0.000003
H        4.273253   -1.945246   -0.000027
H        2.053253   -2.680155    0.000042
H        5.097426    0.262996   -0.000078
H        3.834368    2.245431   -0.000070
O       -0.101191   -1.599012    0.000085
N       -0.476298    0.926182    0.000053
C       -0.818806    2.335678    0.000098
H       -0.432706    2.859084   -0.887851
H       -1.905292    2.451754    0.000242
H       -0.432484    2.859067    0.887959
H        1.577159    2.548330   -0.000014
Ni      -1.689796   -0.633501   -0.000037
H       -2.425871   -1.910493   -0.000162
C       -3.434202    0.238238    0.689604
C       -3.434107    0.238477   -0.689673
H       -3.120448    1.111362    1.255270
H       -3.949452   -0.534944    1.249994
H       -3.120316    1.111777   -1.255042
H       -3.949287   -0.534548   -1.250346

28
Ni-M-c_086, G=-689.124564 a.u.
C       -2.641338    1.059016   -0.000131
C       -1.339349    0.593493   -0.000065
C       -0.992940   -0.782554    0.000069
C       -2.080860   -1.687690   -0.000022
C       -3.400387   -1.230337   -0.000119
C       -3.694949    0.131091   -0.000157
H       -2.856567    2.121917   -0.000196
H       -1.887100   -2.754312    0.000039
H       -4.208890   -1.957421   -0.000154
H       -4.722103    0.481908   -0.000227
C        0.662785   -2.508471    0.000247
H        1.747661   -2.651649    0.000385
H        0.267527   -3.032940    0.886809
H        0.267739   -3.032813   -0.886490
C       -0.402738    2.847857    0.000221
H        0.589821    3.289875    0.000221
H       -0.955850    3.145229   -0.896634
H       -0.955656    3.144780    0.897345
N        0.339193   -1.099686    0.000350
O       -0.206088    1.427187   -0.000169
Ni       1.480797    0.441454    0.000160
H        2.249777    1.720401    0.000338
C        3.199263   -0.429537    0.692789
C        3.198828   -0.429472   -0.693679
H        2.882881   -1.303093    1.254309
H        3.730836    0.335046    1.249728
H        2.882074   -1.302945   -1.255122
H        3.730004    0.335230   -1.250839

32
Ni-M-c_087, G=-995.170342 a.u.
C       -2.490923   -1.374254   -0.000117
C       -1.327009   -0.601732    0.000020
C       -1.368673    0.826574    0.000022
C       -2.668784    1.409224   -0.000187
C       -3.814125    0.620674   -0.000336
C       -3.749928   -0.777202   -0.000292
H       -2.412326   -2.460518   -0.000099
H       -2.781881    2.485716   -0.000257
H       -4.784381    1.113102   -0.000498
H       -4.653247   -1.379413   -0.000410
C       -0.382712    3.011311    0.000475
H        0.586578    3.502121    0.000949
H       -0.939300    3.354863   -0.886925
H       -0.939948    3.354442    0.887626
C        0.456994   -2.423060    1.444260
H        1.438562   -2.909748    1.467057
H        0.329799   -1.851392    2.368214
H       -0.316619   -3.197208    1.399996
N       -0.200923    1.560358    0.000238
C        0.457259   -2.423222   -1.443686
H        1.438879   -2.909816   -1.466313
H       -0.316278   -3.197446   -1.399429
H        0.330117   -1.851675   -2.367722
P        0.345675   -1.268699    0.000211
Ni       1.503051    0.751287   -0.000039
H        2.087989    2.105134   -0.000417
C        3.371365    0.090952    0.688963
C        3.370996    0.090705   -0.689757
H        3.202198   -0.822830    1.251767
H        3.769060    0.930271    1.249690
H        3.201544   -0.823287   -1.252137
H        3.768396    0.929818   -1.251002

26
Ni-M-c_088, G=-1010.935983 a.u.
C        3.288551    1.520342   -0.000261
C        4.133842    0.395585    0.000148
C        3.727420   -0.923510    0.000365
C        1.911297    1.607263   -0.000358
C        2.420795   -1.443345    0.000222
C        0.875106    0.609889   -0.000065
C        1.167016   -0.835033   -0.000030
H        3.799340    2.482039   -0.000533
H        5.203446    0.589733    0.000248
H        4.515932   -1.673626    0.000632
H        1.549969    2.627985   -0.000740
H        2.372793   -2.530175    0.000340
S       -0.198532   -1.917704   -0.000235
N       -0.413308    0.950880    0.000091
C       -0.748758    2.369146    0.000260
H       -0.362038    2.888783   -0.888643
H       -1.831110    2.493540    0.000808
H       -0.361154    2.888765    0.888782
Ni      -1.800875   -0.467012   -0.000078
H       -2.641260   -1.678453   -0.000252
C       -3.502188    0.562859    0.687824
C       -3.502179    0.563233   -0.687459
H       -3.129692    1.408872    1.258730
H       -4.058917   -0.181413    1.247747
H       -3.129686    1.409565   -1.257894
H       -4.058887   -0.180748   -1.247792

28
Ni-M-c_089, G=-1012.118258 a.u.
C       -1.463815   -0.519041   -0.214808
C       -1.057698    0.825644    0.024439
C       -2.124264    1.757458    0.186675
C       -3.454251    1.359958    0.106361
C       -3.815021    0.031121   -0.145159
C       -2.797821   -0.906981   -0.317748
H       -1.901379    2.800704    0.375936
H       -4.230964    2.110484    0.236577
H       -4.857384   -0.263133   -0.215451
H       -3.037600   -1.945618   -0.534755
N        0.273743    1.135779    0.079177
C        0.577895    2.536479    0.300801
H        0.188948    2.908516    1.263781
H        1.658445    2.698079    0.310995
H        0.163828    3.188403   -0.486619
S       -0.142645   -1.696170   -0.463724
C       -0.162882   -2.648403    1.113158
H       -1.094471   -3.216243    1.163463
H        0.690119   -3.329715    1.091598
H       -0.085621   -1.972129    1.965626
Ni       1.557419   -0.294924   -0.147776
H        2.391469   -1.524455   -0.291623
C        3.264501    0.797661   -0.694402
C        3.274711    0.600047    0.666596
H        2.875634    1.712380   -1.131357
H        3.811655    0.137160   -1.359434
H        2.900126    1.354483    1.351430
H        3.837453   -0.216406    1.107435

28
Ni-M-c_090, G=-1073.890531 a.u.
C        1.502202   -0.786688    0.024422
C        1.192693    0.574967    0.009663
C        2.256828    1.464111   -0.186680
C        3.557792    0.994428   -0.372688
C        3.826933   -0.373700   -0.352380
C        2.787840   -1.282611   -0.148662
H        2.079333    2.533398   -0.195587
H        4.361660    1.705924   -0.531191
H        4.837745   -0.740227   -0.498276
H        2.970554   -2.351767   -0.134981
N       -0.183380    1.030767    0.260250
C       -0.519013    2.229784   -0.556685
H       -1.570258    2.480825   -0.405213
H        0.070987    3.103597   -0.262043
H       -0.340777    2.014828   -1.612147
C       -0.312883    1.368250    1.717662
H       -1.331772    1.702901    1.925185
H       -0.094345    0.484000    2.320335
H        0.386852    2.166583    1.991047
Cl       0.180138   -1.959331    0.267938
Ni      -1.562285   -0.552974   -0.032301
H       -2.365578   -1.766816   -0.099861
C       -3.416447    0.409977    0.124680
C       -3.134747    0.205520   -1.207504
H       -3.222389    1.367979    0.600547
H       -4.047124   -0.281248    0.677064
H       -2.685573    0.985482   -1.817171
H       -3.531226   -0.653163   -1.740959

28
Ni-M-c_091, G=-713.525911 a.u.
C        1.377369   -0.893840    0.099573
C        1.168196    0.475017   -0.003056
C        2.299545    1.269712   -0.221834
C        3.559906    0.679135   -0.337847
C        3.714354   -0.705056   -0.227969
C        2.602133   -1.520521   -0.002460
H        2.204882    2.347401   -0.302335
H        4.426658    1.307839   -0.513219
H        4.696946   -1.155908   -0.319312
H        2.677063   -2.598895    0.085263
N       -0.192557    0.995149    0.170684
C       -0.508973    2.044468   -0.836292
H       -1.552616    2.346137   -0.719760
H        0.112834    2.936140   -0.702827
H       -0.351696    1.646269   -1.840809
C       -0.328772    1.557815    1.552889
H       -1.343500    1.936921    1.693320
H       -0.130250    0.774920    2.288838
H        0.380928    2.378421    1.709375
F        0.242228   -1.684335    0.318211
Ni      -1.464668   -0.689504    0.059992
H       -2.168812   -1.960872    0.098349
C       -3.345114    0.163433    0.207849
C       -3.112324   -0.171769   -1.111450
H       -3.188109    1.178786    0.563295
H       -3.915346   -0.492998    0.859819
H       -2.735770    0.561356   -1.821120
H       -3.492572   -1.096804   -1.533757

30
Ni-M-c_092, G=-727.605120 a.u.
C        3.563276   -1.261886   -0.058334
C        2.273793   -1.665131    0.176647
C        1.043863   -0.920418    0.166568
C        4.058334    0.031740   -0.370459
C        0.942410    0.525680    0.045850
C        3.342817    1.201313   -0.451774
C        1.955250    1.413156   -0.229250
H        4.312019   -2.049319   -0.017639
H        2.106294   -2.721973    0.367695
H        5.127073    0.099304   -0.555050
H        3.906481    2.099131   -0.690872
O       -0.028608   -1.601354    0.288670
N       -0.424290    1.003345    0.272406
C       -0.796015    2.205246   -0.510461
H       -0.578027    2.039301   -1.567733
H       -1.867106    2.379144   -0.387814
H       -0.278130    3.109316   -0.167668
H        1.663671    2.456963   -0.294222
C       -0.598376    1.274879    1.737723
H       -1.633540    1.565667    1.927545
H       -0.371948    0.373543    2.311336
H        0.065747    2.086474    2.060252
Ni      -1.655630   -0.725046   -0.039036
H       -2.288999   -2.028707   -0.115146
C       -3.597560    0.052695    0.106017
C       -3.267739   -0.090306   -1.220393
H       -3.511794    1.014453    0.607129
H       -4.161425   -0.711807    0.632641
H       -2.895466    0.748104   -1.804427
H       -3.558636   -0.972696   -1.782028

28
Ni-M-c_093, G=-689.150018 a.u.
C        3.661939   -0.758565    0.135937
C        2.522754   -1.543368   -0.006242
C        1.244636   -0.946152   -0.065324
C        1.169298    0.459670    0.019499
C        2.316564    1.242850    0.150658
C        3.571870    0.636934    0.217349
H        4.636266   -1.238965    0.185949
H        2.582923   -2.625738   -0.068878
H        2.239952    2.326430    0.203948
H        4.465139    1.243842    0.330541
O        0.148752   -1.680714   -0.199108
N       -0.185554    1.020765   -0.101220
C       -0.481207    1.991826    0.972554
H        0.175065    2.870885    0.924027
H       -1.515185    2.338805    0.877772
H       -0.348126    1.507277    1.942520
C       -0.331577    1.668125   -1.430985
H        0.389023    2.488362   -1.549857
H       -0.151493    0.924634   -2.210675
H       -1.341587    2.071943   -1.545258
Ni      -1.412128   -0.733967   -0.054320
H       -2.076568   -2.031511   -0.133229
C       -3.108993   -0.126633    0.969784
C       -3.267274    0.162561   -0.369002
H       -2.790469    0.635260    1.676390
H       -3.511396   -1.035570    1.404178
H       -3.096781    1.166459   -0.747430
H       -3.796383   -0.514164   -1.032997

32
Ni-M-c_094, G=-728.796918 a.u.
C       -2.636548    1.184030    0.171986
C       -1.358228    0.672139   -0.022514
C       -1.113107   -0.706699   -0.022058
C       -2.184455   -1.579562    0.168140
C       -3.473667   -1.081060    0.370635
C       -3.695992    0.293540    0.370905
H       -2.820455    2.251120    0.182794
H       -2.024546   -2.652173    0.162545
H       -4.297180   -1.769855    0.526812
H       -4.694570    0.687361    0.530290
C        0.403804   -1.491267   -1.730420
H        1.429273   -1.806812   -1.936478
H       -0.280373   -2.302732   -2.005075
H        0.168974   -0.611616   -2.333820
C       -0.413885    2.912561   -0.344549
H        0.562893    3.317379   -0.593206
H       -1.128485    3.115690   -1.145118
H       -0.765150    3.316971    0.607835
N        0.263193   -1.154989   -0.277728
C        0.625761   -2.337062    0.546395
H        0.048144   -3.223255    0.262452
H        1.681972   -2.569899    0.393227
H        0.446745   -2.117212    1.600792
O       -0.230459    1.475315   -0.228094
Ni       1.452336    0.539664    0.061315
H        2.139021    1.818453    0.208158
C        3.079874   -0.137881    1.197217
C        3.362976   -0.276167   -0.143264
H        2.696116   -0.969787    1.782119
H        3.422577    0.725272    1.759086
H        3.234696   -1.229448   -0.649382
H        3.937052    0.476921   -0.675841

36
Ni-M-c_095, G=-1034.846627 a.u.
C        1.457986   -0.675100   -0.000001
C        1.318213    0.720313    0.000023
C        2.465611    1.530597    0.000055
C        3.736449    0.964436    0.000061
C        3.868468   -0.426193    0.000024
C        2.738631   -1.241956   -0.000007
H        2.363223    2.612403    0.000072
H        4.616983    1.599118    0.000088
H        4.854300   -0.880903    0.000018
H        2.870494   -2.318587   -0.000038
N        0.258878   -1.555709   -0.000002
P       -0.374646    1.395169   -0.000054
C        0.279432   -2.421730   -1.228304
H        1.195214   -3.020605   -1.267341
H       -0.586943   -3.081930   -1.209011
H        0.233402   -1.786436   -2.115226
C        0.279423   -2.421669    1.228347
H       -0.586872   -3.081973    1.209015
H        1.195270   -3.020433    1.267490
H        0.233243   -1.786340    2.115236
C       -0.467058    2.532884   -1.450860
H       -1.446678    3.021990   -1.471537
H        0.304650    3.307726   -1.401814
H       -0.341685    1.966356   -2.378001
C       -0.467365    2.532777    1.450815
H        0.304243    3.307729    1.401925
H       -1.447057    3.021744    1.471410
H       -0.342033    1.966199    2.377931
Ni      -1.532916   -0.611323   -0.000035
H       -2.132857   -1.965916    0.000070
C       -3.465384    0.034093    0.684615
C       -3.465571    0.033749   -0.684542
H       -3.284296    0.944436    1.249484
H       -3.830727   -0.820762    1.245289
H       -3.284635    0.943826   -1.249885
H       -3.831062   -0.821363   -1.244722

30
Ni-M-c_096, G=-1050.571461 a.u.
C        3.762300   -0.992752   -0.136743
C        2.499216   -1.492366    0.091518
C        1.213801   -0.863915    0.104024
C        4.155247    0.334612   -0.424147
C        0.997125    0.562994    0.066085
C        3.340861    1.442771   -0.453176
C        1.951504    1.531024   -0.187627
H        4.562340   -1.728692   -0.118205
H        2.450502   -2.567378    0.247593
H        5.211162    0.493053   -0.626140
H        3.821502    2.392545   -0.672418
N       -0.380244    0.993426    0.351248
C       -0.760488    2.286915   -0.271628
H       -0.557398    2.255914   -1.344165
H       -1.827773    2.442439   -0.113100
H       -0.242134    3.142082    0.178358
H        1.591239    2.553068   -0.196119
C       -0.534211    1.105402    1.844793
H       -1.573333    1.344778    2.078023
H       -0.276530    0.156600    2.317247
H        0.113657    1.900019    2.234934
S       -0.113990   -1.954155    0.168854
Ni      -1.766493   -0.560969   -0.111657
H       -2.521959   -1.794524   -0.274992
C       -3.684562    0.385622    0.071909
C       -3.340928    0.336648   -1.252699
H       -3.546078    1.289815    0.660674
H       -4.290680   -0.392073    0.527199
H       -2.905344    1.194171   -1.759139
H       -3.661007   -0.483915   -1.887601

28
Ni-M-c_097, G=-1012.134421 a.u.
C        1.433864   -0.841781    0.015874
C        1.216737    0.545248   -0.012707
C        2.292828    1.427944   -0.149862
C        3.594457    0.944849   -0.282380
C        3.820051   -0.433616   -0.258077
C        2.753276   -1.314161   -0.106373
H        2.126962    2.501102   -0.154922
H        4.420567    1.639796   -0.401304
H        4.829317   -0.823771   -0.360724
H        2.925330   -2.386487   -0.090324
N       -0.159989    1.039121    0.186072
C       -0.479103    2.160646   -0.724977
H       -1.522848    2.452959   -0.586129
H        0.140697    3.045187   -0.531146
H       -0.326298    1.839905   -1.757770
C       -0.292253    1.484048    1.603444
H       -1.311177    1.830846    1.792415
H       -0.074849    0.639148    2.259710
H        0.408292    2.301518    1.821799
S        0.092953   -1.988538    0.197948
Ni      -1.540768   -0.574424   -0.001467
H       -2.298293   -1.823785    0.028823
C       -3.366941    0.469256    0.238475
C       -3.155391    0.202623   -1.094822
H       -3.153885    1.450211    0.655051
H       -3.962086   -0.193357    0.859270
H       -2.752109    0.957680   -1.764317
H       -3.580597   -0.674673   -1.570589

32
Ni-M-c_098, G=-1051.787690 a.u.
C        1.483437    0.569692   -0.184297
C        1.174504   -0.782097    0.023421
C        2.215158   -1.666959    0.328017
C        3.527849   -1.207448    0.437455
C        3.825995    0.137723    0.217767
C        2.803222    1.025736   -0.108720
H        2.015827   -2.721068    0.483360
H        4.318753   -1.908735    0.683970
H        4.848474    0.494015    0.290973
H        3.030408    2.069793   -0.301457
N       -0.213759   -1.247993   -0.157260
C       -0.573384   -2.294694    0.838541
H       -1.626016   -2.555457    0.717600
H        0.008587   -3.211384    0.697907
H       -0.403544   -1.913299    1.847396
C       -0.350181   -1.814622   -1.539334
H       -1.377963   -2.149263   -1.696079
H       -0.106489   -1.047673   -2.277501
H        0.326757   -2.666349   -1.676306
S        0.159619    1.701146   -0.635973
C        0.241884    2.965700    0.699804
H        1.184610    3.507880    0.609684
H       -0.592344    3.647726    0.524944
H        0.154468    2.500236    1.681877
Ni      -1.539648    0.389343   -0.089306
H       -2.290032    1.643711   -0.157459
C       -3.447404   -0.593371   -0.149215
C       -3.200645   -0.223410    1.144723
H       -3.259657   -1.607316   -0.492624
H       -4.019305    0.044384   -0.817736
H       -2.788095   -0.923357    1.866463
H       -3.574483    0.714646    1.542976

22
Ni-M-c_099, G=-1053.292264 a.u.
C       -3.465531   -1.355727   -0.000086
C       -4.141913   -0.108560   -0.000121
C       -3.585027    1.149270   -0.000087
C       -2.119460   -1.625731   -0.000012
C       -2.212743    1.502345   -0.000010
C       -0.975558   -0.751252    0.000051
C       -1.103368    0.692512    0.000047
H       -4.110401   -2.231050   -0.000121
H       -5.227364   -0.159741   -0.000181
H       -4.271672    1.991108   -0.000123
H       -1.821802   -2.671111    0.000007
H       -2.013357    2.570714    0.000006
O        0.164739   -1.315872    0.000121
Cl       0.452524    1.542371    0.000135
Ni       1.861181   -0.505807    0.000115
H        2.461213   -1.809180    0.000329
C        3.693717    0.224919   -0.688301
C        3.694026    0.225025    0.687676
H        3.432826    1.117686   -1.253830
H        4.143957   -0.587052   -1.252481
H        3.433362    1.117913    1.253117
H        4.144505   -0.586816    1.251848

22
Ni-M-c_100, G=-692.933444 a.u.
C       -3.417485   -1.131428    0.000007
C       -3.979970    0.172444    0.000010
C       -3.323443    1.383197    0.000008
C       -2.101163   -1.531756    0.000003
C       -1.926033    1.615300    0.000002
C       -0.900531   -0.749775    0.000001
C       -0.923287    0.690842   -0.000001
H       -4.142320   -1.941829    0.000008
H       -5.065763    0.213093    0.000013
H       -3.939606    2.277602    0.000010
H       -1.899335   -2.599769    0.000002
H       -1.596766    2.651623   -0.000000
O        0.223012   -1.355431    0.000002
F        0.354649    1.211243   -0.000008
Ni       1.842343   -0.403141   -0.000027
H        2.590139   -1.623805   -0.000023
C        3.536750    0.583614   -0.688044
C        3.536762    0.583527    0.688120
H        3.130702    1.423403   -1.250437
H        4.110554   -0.144494   -1.254717
H        3.130709    1.423252    1.250603
H        4.110559   -0.144645    1.254718

26
Ni-M-c_101, G=-708.197476 a.u.
C        3.504073   -1.250193    0.000025
C        4.052195    0.052807    0.000111
C        3.365579    1.246868    0.000127
C        2.185495   -1.644458   -0.000048
C        1.969200    1.476847    0.000053
C        0.978928   -0.879093   -0.000063
C        0.927636    0.576070   -0.000049
H        4.228153   -2.061286    0.000023
H        5.136752    0.115220    0.000173
H        3.969135    2.150456    0.000207
H        1.984283   -2.712454   -0.000102
H        1.698858    2.526705    0.000092
O       -0.384884    0.998463   -0.000092
O       -0.120757   -1.531072   -0.000120
C       -0.691225    2.411342   -0.000291
H       -0.292100    2.883662    0.901011
H       -0.291764    2.883471   -0.901544
H       -1.777144    2.479109   -0.000504
Ni      -1.751089   -0.625788   -0.000019
H       -2.432511   -1.890971    0.000117
C       -3.531716    0.205595    0.688261
C       -3.532098    0.205199   -0.687820
H       -3.231833    1.082467    1.259394
H       -4.025765   -0.580318    1.252163
H       -3.232476    1.081884   -1.259386
H       -4.026383   -0.580911   -1.251237

24
Ni-M-c_102, G=-935.634402 a.u.
C        3.625194   -1.182804    0.000027
C        2.404976   -1.791794   -0.000048
C        1.209124   -0.994119   -0.000045
C        1.353150    0.491068   -0.000001
C        2.673193    1.065336    0.000089
C        3.767767    0.256102    0.000102
H        4.526062   -1.789850    0.000036
H        2.290344   -2.870215   -0.000095
H        2.786402    2.144447    0.000143
H        4.765464    0.682957    0.000166
O        0.072763   -1.556597   -0.000071
C        0.123026    3.114031   -0.000020
H        0.680577    3.423283   -0.891391
H       -0.846356    3.618575   -0.000528
H        0.679638    3.423292    0.891938
P       -0.146310    1.294808   -0.000106
Ni      -1.621626   -0.684001   -0.000015
H       -2.199635   -2.012811    0.000112
C       -3.515574   -0.019493    0.685949
C       -3.515633   -0.019440   -0.685756
H       -3.285787    0.880235    1.252355
H       -3.921984   -0.855480    1.248235
H       -3.285914    0.880328   -1.252124
H       -3.922081   -0.855399   -1.248059

30
Ni-M-c_103, G=-1014.234555 a.u.
C        3.624405   -1.556168   -0.000028
C        2.291569   -1.870204   -0.000026
C        1.123371   -1.018535   -0.000001
C        4.256064   -0.281330   -0.000009
C        1.157955    0.434668    0.000012
C        3.655551    0.953164    0.000010
C        2.264997    1.252889    0.000015
H        4.302260   -2.406464   -0.000046
H        2.026863   -2.924439   -0.000042
H        5.342971   -0.294960   -0.000012
H        4.314644    1.817364    0.000020
O        0.008316   -1.640087    0.000006
C       -0.560398    2.312118   -1.453987
H       -0.446179    1.737366   -2.377623
H       -1.524142    2.831130   -1.489296
H        0.233435    3.064023   -1.398024
H        2.058930    2.322277    0.000024
C       -0.560388    2.312236    1.453923
H       -1.524145    2.831226    1.489211
H       -0.446133    1.737563    2.377603
H        0.233423    3.064158    1.397880
P       -0.550599    1.172087    0.000015
Ni      -1.734141   -0.895483    0.000063
H       -2.227772   -2.276338    0.000084
C       -3.669774   -0.388943    0.686419
C       -3.669667   -0.388903   -0.686574
H       -3.544367    0.531731    1.250544
H       -3.994744   -1.259742    1.247657
H       -3.544172    0.531769   -1.250682
H       -3.994559   -1.259699   -1.247861

20
Ni-M-c_104, G=-952.585006 a.u.
C        1.230093   -0.782710    0.000049
C        1.255971    0.737608    0.000038
C        2.528817    1.394108   -0.000054
C        3.671090    0.648916   -0.000139
C        3.646237   -0.807687   -0.000145
C        2.481933   -1.505483   -0.000062
H        2.558687    2.478481   -0.000048
H        4.637428    1.144173   -0.000203
H        4.595390   -1.335288   -0.000219
H        2.439893   -2.589244   -0.000069
O        0.134656   -1.383629    0.000156
S       -0.197255    1.539869    0.000146
Ni      -1.559472   -0.495490    0.000152
H       -2.202981   -1.797586    0.000115
C       -3.427391    0.259616    0.685503
C       -3.427121    0.259406   -0.686186
H       -3.145092    1.145659    1.250803
H       -3.876455   -0.554434    1.247734
H       -3.144615    1.145269   -1.251667
H       -3.875969   -0.554824   -1.248329

22
Ni-M-c_105, G=-991.539120 a.u.
C        3.491858   -1.265680    0.000012
C        4.113594   -0.010397    0.000029
C        3.483231    1.227659    0.000028
C        2.143462   -1.579637   -0.000009
C        2.117099    1.531719    0.000011
C        0.982450   -0.755946   -0.000016
C        0.979667    0.712146   -0.000006
H        4.162324   -2.122994    0.000015
H        5.200714   -0.006790    0.000044
H        4.140522    2.095031    0.000041
H        1.887902   -2.636348   -0.000020
H        1.888382    2.594845    0.000013
O       -0.140368   -1.381342   -0.000032
S       -0.579526    1.462668   -0.000028
Ni      -1.796009   -0.507342   -0.000023
H       -2.450159   -1.836364   -0.000059
C       -3.602057    0.277422    0.688787
C       -3.602068    0.277556   -0.688662
H       -3.333805    1.168463    1.249252
H       -4.060917   -0.530095    1.250267
H       -3.333838    1.168688   -1.248992
H       -4.060945   -0.529873   -1.250256

26
Ni-M-c_106, G=-1031.177356 a.u.
C       -3.548457   -1.389165    0.225679
C       -4.181536   -0.176485   -0.161905
C       -3.583907    1.019858   -0.475645
C       -2.215138   -1.676213    0.358238
C       -2.198660    1.334012   -0.485969
C       -1.045924   -0.854748    0.150289
C       -1.099203    0.554649   -0.200583
H       -4.223674   -2.213582    0.441793
H       -5.266848   -0.207007   -0.211610
H       -4.242120    1.839017   -0.752071
H       -1.950072   -2.685725    0.661790
H       -1.976418    2.359988   -0.771385
O        0.071569   -1.445218    0.306734
S        0.517107    1.359041   -0.330785
C        0.612398    2.220829    1.296823
H        0.545334    1.508866    2.121101
H        1.578804    2.730363    1.318909
H       -0.183834    2.964685    1.359845
Ni       1.769359   -0.683744    0.004977
H        2.337811   -1.997159    0.239365
C        3.553756   -0.263408   -1.030108
C        3.716704    0.056030    0.296403
H        3.277275    0.491560   -1.762629
H        3.881328   -1.221607   -1.422417
H        3.590898    1.077886    0.647277
H        4.183007   -0.637510    0.990046

20
Ni-M-c_107, G=-1014.848644 a.u.
C       -1.403664    0.592542    0.000002
C       -0.958085   -0.745962   -0.000006
C       -1.989686   -1.717014   -0.000004
C       -3.329432   -1.345649    0.000005
C       -3.714825    0.001802    0.000012
C       -2.731961    0.992374    0.000010
H       -1.693413   -2.761766   -0.000010
H       -4.092043   -2.120351    0.000006
H       -4.763777    0.280487    0.000019
H       -2.991269    2.046615    0.000016
O        0.316436   -1.072523   -0.000020
Cl      -0.084569    1.814291    0.000002
Ni       1.612169    0.296676   -0.000022
H        2.616634    1.387194   -0.000030
C        3.074942   -0.987094    0.690090
C        3.074967   -0.987154   -0.690011
H        2.492909   -1.722696    1.237391
H        3.784917   -0.389692    1.253629
H        2.492968   -1.722779   -1.237318
H        3.784985   -0.389785   -1.253532

20
Ni-M-c_108, G=-654.477975 a.u.
C        1.275391   -0.689843    0.000015
C        0.931766    0.670146    0.000086
C        2.029636    1.557285    0.000039
C        3.336502    1.067872   -0.000066
C        3.609214   -0.305191   -0.000131
C        2.546252   -1.217379   -0.000089
H        1.825709    2.623826    0.000089
H        4.162321    1.774651   -0.000099
H        4.632019   -0.667732   -0.000212
H        2.699177   -2.291880   -0.000134
O       -0.337483    1.040343    0.000184
F        0.150890   -1.554020    0.000064
Ni      -1.515428   -0.434119    0.000099
H       -2.415382   -1.613372    0.000093
C       -3.075534    0.702144    0.691466
C       -3.075506    0.701904   -0.691919
H       -2.567023    1.491231    1.237754
H       -3.731199    0.045046    1.254177
H       -2.566974    1.490781   -1.238492
H       -3.731131    0.044588   -1.254419

24
Ni-M-c_109, G=-669.739792 a.u.
C        2.477698   -1.459947   -0.000047
C        1.197460   -0.880115   -0.000003
C        1.131170    0.530668    0.000029
C        2.258941    1.339593    0.000013
C        3.522098    0.732700   -0.000037
C        3.620967   -0.659567   -0.000067
H        2.543778   -2.543705   -0.000070
H        2.177812    2.421571    0.000041
H        4.413837    1.352018   -0.000050
H        4.600291   -1.131150   -0.000104
O        0.087479   -1.612599   -0.000003
O       -0.194015    0.998991    0.000090
C       -0.403191    2.407542    0.000032
H       -1.481796    2.568604    0.000031
H        0.035564    2.860880    0.895781
H        0.035559    2.860805   -0.895758
Ni      -1.461713   -0.647396    0.000110
H       -2.163164   -1.911030    0.000216
C       -3.175409    0.267061    0.690365
C       -3.175154    0.266968   -0.690776
H       -2.838499    1.131171    1.258565
H       -3.716512   -0.486695    1.253610
H       -2.838030    1.130957   -1.259035
H       -3.716076   -0.486893   -1.254053

28
Ni-M-c_110, G=-975.779046 a.u.
C        3.740426   -1.075264    0.000087
C        2.531754   -1.756276    0.000024
C        1.304230   -1.047933   -0.000023
C        1.362385    0.372168    0.000033
C        2.596102    1.042094    0.000087
C        3.789522    0.329109    0.000113
H        4.668304   -1.643036    0.000108
H        2.493188   -2.841403   -0.000012
H        2.620108    2.130898    0.000111
H        4.743283    0.848417    0.000159
O        0.166136   -1.724721   -0.000136
C       -0.311275    2.303402    1.442717
H        0.508587    3.028509    1.397445
H       -1.261154    2.849420    1.462764
H       -0.219836    1.728417    2.368866
C       -0.310922    2.303897   -1.442437
H        0.509040    3.028866   -1.396781
H       -0.219419    1.729221   -2.368771
H       -1.260710    2.850072   -1.462446
P       -0.269524    1.141334   -0.000060
Ni      -1.492421   -0.905954   -0.000257
H       -2.040742   -2.279059   -0.000304
C       -3.363966   -0.272440    0.688791
C       -3.364078   -0.271410   -0.688254
H       -3.189776    0.639885    1.252539
H       -3.752103   -1.116781    1.249011
H       -3.190131    0.641860   -1.250526
H       -3.752156   -1.114905   -1.249803

22
Ni-M-c_111, G=-991.552082 a.u.
C        3.626995    0.757599   -0.000037
C        3.990150   -0.581447   -0.000017
C        3.125593   -1.686786    0.000015
C        2.348578    1.332909   -0.000028
C        1.743326   -1.723436    0.000034
C        1.074820    0.757187   -0.000001
C        0.771035   -0.679757    0.000029
H        4.446921    1.473079   -0.000060
H        5.055063   -0.800080   -0.000028
H        3.610801   -2.661081    0.000026
H        2.339875    2.420891   -0.000046
H        1.280974   -2.707610    0.000059
O       -0.457512   -1.037616    0.000051
S       -0.304264    1.824382   -0.000002
Ni      -1.858070    0.288663    0.000039
H       -2.842811    1.379549    0.000019
C       -3.323648   -1.054792   -0.686512
C       -3.323820   -1.054758    0.686341
H       -2.736321   -1.781675   -1.240983
H       -4.030728   -0.456769   -1.252774
H       -2.736620   -1.781628    1.240964
H       -4.031026   -0.456719    1.252427

24
Ni-M-c_112, G=-992.727822 a.u.
C       -1.308050    0.498274   -0.244912
C       -1.249482   -0.857627    0.166076
C       -2.484148   -1.535405    0.313181
C       -3.685987   -0.890175    0.054971
C       -3.721085    0.449577   -0.362400
C       -2.522708    1.139572   -0.516058
H       -2.455552   -2.573668    0.629644
H       -4.617277   -1.439129    0.173603
H       -4.667068    0.939773   -0.571190
H       -2.519489    2.174511   -0.849268
O       -0.115907   -1.490713    0.411990
S        0.255490    1.342375   -0.415207
C        0.383494    2.210450    1.204533
H        1.345645    2.729498    1.233912
H       -0.422939    2.942909    1.279352
H        0.317742    1.493339    2.025227
Ni       1.498524   -0.691079    0.049497
H        2.099518   -1.976941    0.385917
C        3.227478   -0.257861   -1.021688
C        3.386451    0.166462    0.279617
H        2.917299    0.430586   -1.803396
H        3.606315   -1.220471   -1.350014
H        3.222877    1.205548    0.553628
H        3.897896   -0.447643    1.014149

24
Ni-M-c_113, G=-1054.475868 a.u.
C        3.557466    1.063878    0.000083
C        2.243251    1.538770    0.000047
C        1.180451    0.633739   -0.000013
C        1.472551   -0.732187   -0.000029
C        2.773026   -1.217575    0.000007
C        3.827505   -0.303217    0.000062
H        4.372531    1.780138    0.000130
H        2.066828    2.606744    0.000072
H        2.955511   -2.286950   -0.000008
H        4.850122   -0.664792    0.000090
O       -0.163173    1.015556   -0.000041
C       -0.428086    2.440242   -0.000148
H       -1.509364    2.554297   -0.000162
H       -0.008712    2.895763    0.899884
H       -0.008691    2.895628   -0.900239
Cl       0.128078   -1.897810   -0.000108
Ni      -1.619018   -0.465527    0.000064
H       -2.462607   -1.634301    0.000097
C       -3.323906    0.517050    0.689475
C       -3.323847    0.517087   -0.689415
H       -2.936540    1.357007    1.262618
H       -3.896337   -0.217173    1.249506
H       -2.936431    1.357095   -1.262452
H       -3.896219   -0.217100   -1.249555

24
Ni-M-c_114, G=-694.109029 a.u.
C        3.545556    0.771478    0.000072
C        2.275504    1.361636    0.000009
C        1.151010    0.539602   -0.000030
C        1.344700   -0.837332   -0.000000
C        2.577948   -1.448464    0.000060
C        3.702148   -0.614436    0.000098
H        4.419676    1.414137    0.000101
H        2.181808    2.440848   -0.000011
H        2.653614   -2.530433    0.000079
H        4.693275   -1.054699    0.000147
O       -0.176110    0.966627   -0.000092
F        0.182554   -1.621997   -0.000041
C       -0.409553    2.394688   -0.000093
H       -1.489897    2.529189   -0.000120
H        0.020882    2.840430    0.899932
H        0.020927    2.840434   -0.900095
Ni      -1.526925   -0.604727   -0.000147
H       -2.277941   -1.831834   -0.000236
C       -3.276929    0.246468    0.691644
C       -3.277214    0.246591   -0.691065
H       -2.943997    1.112543    1.260733
H       -3.806285   -0.518883    1.252393
H       -2.944521    1.112826   -1.260050
H       -3.806782   -0.518611   -1.251817

32
Ni-M-c_115, G=-1015.446390 a.u.
C       -2.144689   -2.012204   -0.000008
C       -1.140858   -1.043808    0.000009
C       -1.463633    0.324179   -0.000003
C       -2.813171    0.703730   -0.000029
C       -3.824249   -0.255173   -0.000045
C       -3.482288   -1.606829   -0.000035
H       -1.915861   -3.069942   -0.000002
H       -3.075762    1.758239   -0.000038
H       -4.865672    0.049024   -0.000066
H       -4.259152   -2.365121   -0.000049
C       -0.304162    2.608028    1.463366
H        0.490993    3.359348    1.471947
H       -1.274758    3.113371    1.433577
H       -0.236841    2.015772    2.379850
C        0.553230   -2.780586    0.000102
H        1.638438   -2.844082    0.000167
H        0.156704   -3.259595    0.899092
H        0.156803   -3.259653   -0.898902
C       -0.304157    2.608071   -1.463298
H       -1.274751    3.113417   -1.433498
H        0.491000    3.359388   -1.471856
H       -0.236836    2.015840   -2.379799
O        0.223529   -1.374198    0.000041
P       -0.088451    1.518473    0.000018
Ni       1.623123    0.171404   -0.000013
H        2.331554    1.440071   -0.000042
C        3.451816   -0.821849    0.681112
C        3.451715   -0.821964   -0.681231
H        3.100836   -1.675700    1.256682
H        3.943301   -0.033332    1.243962
H        3.100652   -1.675912   -1.256606
H        3.943115   -0.033538   -1.244285

26
Ni-M-c_116, G=-1031.165122 a.u.
C       -3.717804   -0.996867    0.000028
C       -4.171108    0.335207   -0.000080
C       -3.386002    1.470315   -0.000137
C       -2.421458   -1.477159    0.000072
C       -1.980511    1.582566   -0.000088
C       -1.157686   -0.822332    0.000036
C       -0.991001    0.610911    0.000005
H       -4.491034   -1.760979    0.000071
H       -5.247462    0.482766   -0.000122
H       -3.912073    2.421143   -0.000227
H       -2.336152   -2.560908    0.000142
H       -1.639652    2.609869   -0.000143
O        0.333456    1.000831    0.000054
C        0.661661    2.413981    0.000262
H        0.271891    2.891490   -0.901904
H        0.271679    2.891262    0.902456
H        1.746189    2.466166    0.000388
S        0.201130   -1.881660    0.000038
Ni       1.854777   -0.471756   -0.000010
H        2.650769   -1.672879   -0.000040
C        3.593642    0.541203   -0.685774
C        3.593739    0.541204    0.685532
H        3.234149    1.391649   -1.261736
H        4.128427   -0.218168   -1.248791
H        3.234337    1.391657    1.261538
H        4.128603   -0.218165    1.248476

24
Ni-M-c_117, G=-992.725841 a.u.
C       -3.561172    1.024273   -0.000042
C       -2.250998    1.511818    0.000055
C       -1.186242    0.611783    0.000061
C       -1.391000   -0.777610   -0.000031
C       -2.716668   -1.238077   -0.000123
C       -3.791697   -0.350643   -0.000132
H       -4.390255    1.725607   -0.000042
H       -2.084540    2.582424    0.000131
H       -2.890595   -2.310155   -0.000188
H       -4.807617   -0.735575   -0.000206
O        0.155242    1.024592    0.000150
C        0.399615    2.432986    0.000052
H        1.479481    2.567469    0.000031
H       -0.026287    2.895536   -0.896363
H       -0.026264    2.895659    0.896414
S       -0.039503   -1.926906   -0.000058
Ni       1.583649   -0.491288    0.000297
H        2.368339   -1.706855    0.000550
C        3.251678    0.560013   -0.689651
C        3.252226    0.560343    0.688680
H        2.868393    1.401627   -1.261985
H        3.826259   -0.169087   -1.252174
H        2.869394    1.402317    1.260788
H        3.827183   -0.168442    1.251226

28
Ni-M-c_118, G=-1032.375147 a.u.
C        3.532646   -1.279323    0.116319
C        2.212657   -1.732028    0.191480
C        1.166588   -0.824377    0.024407
C        1.446050    0.529323   -0.211713
C        2.770927    0.964880   -0.307459
C        3.818392    0.062119   -0.132753
H        4.339422   -1.993475    0.247281
H        2.025071   -2.781576    0.377956
H        2.977478    2.008864   -0.524062
H        4.845777    0.403407   -0.201889
O       -0.180711   -1.199532    0.074445
C       -0.457818   -2.609791    0.238156
H       -1.539110   -2.718954    0.210832
H       -0.009814   -3.174670   -0.582937
H       -0.076315   -2.957442    1.201415
S        0.103280    1.691501   -0.470152
C        0.141251    2.695956    1.077071
H       -0.695475    3.394653    1.013206
H        0.044467    2.062055    1.958925
H        1.082153    3.248513    1.101025
Ni      -1.597781    0.291487   -0.146570
H       -2.402911    1.485291   -0.290816
C       -3.369580   -0.787522   -0.647196
C       -3.320086   -0.621640    0.711843
H       -3.004053   -1.691630   -1.129676
H       -3.933026   -0.105242   -1.277148
H       -2.920865   -1.390099    1.370020
H       -3.847886    0.195327    1.195772

28
Ni-M-c_119, G=-1360.527221 a.u.
C        3.847043    0.698293    0.000245
C        2.575524    1.269489    0.000107
C        1.419877    0.468606   -0.000006
C        1.613756   -0.914281    0.000017
C        2.865168   -1.517226    0.000148
C        3.990985   -0.690715    0.000265
H        4.724690    1.336657    0.000332
H        2.479308    2.351697    0.000087
H        2.963791   -2.597406    0.000158
H        4.979185   -1.139759    0.000368
P       -0.273875    1.173268   -0.000201
C       -0.323642    2.305101   -1.455607
H       -1.286533    2.826158   -1.479426
H        0.473274    3.053733   -1.408039
H       -0.215589    1.728717   -2.378832
C       -0.324100    2.304882    1.455357
H       -1.286988    2.825962    1.478918
H       -0.216371    1.728362    2.378535
H        0.472845    3.053507    1.408173
Cl       0.192923   -2.020980   -0.000127
Ni      -1.679187   -0.729430   -0.000302
H       -2.373903   -2.032580   -0.000301
C       -3.528921    0.021964    0.688588
C       -3.529859    0.021633   -0.687303
H       -3.279500    0.917465    1.251868
H       -3.970317   -0.796828    1.249214
H       -3.281165    0.916875   -1.251317
H       -3.972062   -0.797370   -1.246973

30
Ni-M-c_120, G=-1337.207556 a.u.
C        3.873331   -1.261894    0.000138
C        2.566558   -1.693171   -0.000042
C        1.329215   -0.964884   -0.000074
C        4.387908    0.058942    0.000343
C        1.227423    0.470557   -0.000007
C        3.669328    1.231401    0.000367
C        2.259544    1.391386    0.000181
H        4.620318   -2.052017    0.000129
H        2.437058   -2.772800   -0.000167
H        5.471313    0.147481    0.000485
H        4.240974    2.155845    0.000528
C       -0.563628    2.270790   -1.455385
H       -0.434913    1.696802   -2.377628
H       -1.544120    2.757432   -1.488898
H        0.203589    3.049829   -1.405075
H        1.953538    2.435795    0.000196
C       -0.564010    2.271152    1.454596
H       -1.544620    2.757579    1.487873
H       -0.435280    1.697425    2.377000
H        0.203025    3.050365    1.404191
S       -0.063775   -1.993064   -0.000207
P       -0.520094    1.133242   -0.000244
Ni      -1.863753   -0.736334   -0.000080
H       -2.486929   -2.076602    0.000074
C       -3.777317   -0.006270    0.684637
C       -3.778021   -0.006627   -0.683429
H       -3.568580    0.898793    1.249330
H       -4.159678   -0.851976    1.248056
H       -3.569798    0.898121   -1.248814
H       -4.160991   -0.852606   -1.246016

28
Ni-M-c_121, G=-1298.769275 a.u.
C        3.847471    0.690632    0.000015
C        2.578598    1.263981    0.000036
C        1.429862    0.458907    0.000038
C        1.542021   -0.946719    0.000017
C        2.831028   -1.513396   -0.000009
C        3.963450   -0.704737   -0.000005
H        4.733774    1.318468    0.000014
H        2.482016    2.348109    0.000050
H        2.932112   -2.594862   -0.000029
H        4.948170   -1.165630   -0.000019
P       -0.266186    1.117626    0.000072
C       -0.336676    2.276303   -1.443256
H       -1.306611    2.785117   -1.467564
H        0.454061    3.032508   -1.395807
H       -0.222284    1.702718   -2.367696
C       -0.336311    2.276820    1.443004
H       -1.306127    2.785859    1.467234
H       -0.221924    1.703560    2.367647
H        0.454578    3.032842    1.395181
S        0.129527   -2.040661    0.000005
Ni      -1.638064   -0.745936   -0.000039
H       -2.276546   -2.086373   -0.000444
C       -3.475625    0.058410    0.687345
C       -3.475345    0.059266   -0.687057
H       -3.237886    0.956476    1.251127
H       -3.910576   -0.761422    1.249522
H       -3.237418    0.958085   -1.249565
H       -3.910028   -0.759856   -1.250484

32
Ni-M-c_122, G=-1338.424824 a.u.
C        3.806939    0.967197    0.145126
C        2.520189    1.501113    0.186696
C        1.395704    0.677422    0.018783
C        1.596477   -0.695727   -0.197368
C        2.886157   -1.232507   -0.267169
C        3.989096   -0.399157   -0.082896
H        4.665977    1.616722    0.280798
H        2.392837    2.567483    0.353455
H        3.033236   -2.288972   -0.470512
H        4.990255   -0.816356   -0.128918
P       -0.318797    1.328014    0.036062
C       -0.377543    2.572589   -1.325619
H       -1.354874    3.066404   -1.329782
H        0.397573    3.335489   -1.201910
H       -0.235759    2.074597   -2.289150
C       -0.446098    2.347658    1.569019
H       -1.426483    2.834244    1.603166
H       -0.341660    1.710793    2.451825
H        0.324051    3.124770    1.599481
S        0.186399   -1.796599   -0.499393
C        0.285829   -2.948914    0.933033
H        0.190219   -2.409040    1.875634
H       -0.536801   -3.656148    0.813683
H        1.239269   -3.477976    0.887094
Ni      -1.644971   -0.577797   -0.138471
H       -2.279458   -1.917617   -0.248810
C       -3.523261    0.026980    0.748617
C       -3.577033    0.271309   -0.596246
H       -3.266008    0.811885    1.455691
H       -3.906576   -0.898765    1.167343
H       -3.373179    1.259295   -1.001014
H       -3.992576   -0.460901   -1.283381

22
Ni-M-c_123, G=-1376.259686 a.u.
C        3.727671    1.070361   -0.000056
C        4.275490   -0.233031   -0.000071
C        3.586034   -1.426220   -0.000047
C        2.408675    1.472737   -0.000019
C        2.187212   -1.623736   -0.000000
C        1.179668    0.734352    0.000017
C        1.161218   -0.699328    0.000028
H        4.452353    1.880638   -0.000078
H        5.360475   -0.295087   -0.000106
H        4.177013   -2.337772   -0.000064
H        2.257633    2.549212   -0.000016
H        1.875430   -2.664605    0.000015
S       -0.229942    1.722904    0.000052
Cl      -0.442984   -1.466141    0.000090
Ni      -1.968834    0.375477    0.000040
H       -2.708207    1.611849    0.000110
C       -3.744334   -0.593395   -0.685505
C       -3.744382   -0.593560    0.685204
H       -3.392078   -1.453255   -1.251903
H       -4.258361    0.179192   -1.250329
H       -3.392174   -1.453572    1.251401
H       -4.258444    0.178884    1.250193

26
Ni-M-c_124, G=-1354.146719 a.u.
C       -3.789628   -1.130601    0.087866
C       -4.306399    0.145341   -0.246743
C       -3.591469    1.298018   -0.477889
C       -2.482364   -1.538255    0.231485
C       -2.186878    1.477405   -0.433666
C       -1.242331   -0.827415    0.098404
C       -1.162813    0.584441   -0.168083
H       -4.533792   -1.907275    0.246087
H       -5.388283    0.215405   -0.324457
H       -4.162183    2.189219   -0.724504
H       -2.352528   -2.587789    0.483894
H       -1.864729    2.492422   -0.654970
S        0.150938   -1.822422    0.292835
S        0.492201    1.330988   -0.225534
C        0.556634    2.115227    1.441857
H        0.448762    1.363681    2.225366
H        1.533175    2.598546    1.518283
H       -0.223803    2.874671    1.516143
Ni       1.894399   -0.536173   -0.051634
H        2.597364   -1.806195    0.089907
C        3.633975    0.154728   -1.112433
C        3.804453    0.414397    0.220852
H        3.266078    0.918108   -1.794050
H        4.017391   -0.755822   -1.563117
H        3.596769    1.399683    0.631812
H        4.333320   -0.278582    0.868629

20
Ni-M-c_125, G=-1337.821672 a.u.
C       -2.790960    1.191295   -0.000003
C       -1.521315    0.623423    0.000002
C       -1.266686   -0.753526    0.000000
C       -2.413536   -1.578654   -0.000005
C       -3.696736   -1.043074   -0.000010
C       -3.895885    0.342127   -0.000009
H       -2.909957    2.270095   -0.000002
H       -2.269900   -2.654679   -0.000006
H       -4.552461   -1.712665   -0.000015
H       -4.897818    0.759948   -0.000012
S        0.347917   -1.459318    0.000007
Cl      -0.116934    1.738378    0.000006
Ni       1.694176    0.380959    0.000012
H        2.513956    1.632789    0.000037
C        3.390806   -0.602979    0.690595
C        3.390820   -0.602897   -0.690643
H        3.021856   -1.458499    1.248357
H        3.938829    0.148381    1.250513
H        3.021873   -1.458359   -1.248498
H        3.938850    0.148519   -1.250477

24
Ni-M-c_126, G=-1315.711407 a.u.
C       -1.500477    0.433078   -0.213122
C       -1.266891   -0.927522    0.063661
C       -2.399741   -1.750437    0.232704
C       -3.686780   -1.234080    0.125540
C       -3.895169    0.119687   -0.165003
C       -2.793403    0.951544   -0.346146
H       -2.249926   -2.803974    0.448511
H       -4.538849   -1.895174    0.261697
H       -4.901079    0.517446   -0.259890
H       -2.933011    2.000871   -0.594411
S       -0.084637    1.513141   -0.477537
S        0.359294   -1.605771    0.191752
C       -0.131495    2.549453    1.041915
H       -0.074714    1.919745    1.930859
H        0.729753    3.218567    0.996739
H       -1.057544    3.128338    1.043232
Ni       1.683631    0.207920   -0.131457
H        2.469212    1.480307   -0.291671
C        3.418684   -0.693176    0.696023
C        3.426248   -0.880014   -0.663874
H        3.046292   -1.463143    1.364908
H        3.943498    0.141487    1.150415
H        3.053370   -1.799969   -1.104296
H        3.950981   -0.195381   -1.322920

24
Ni-M-c_127, G=-1377.464071 a.u.
C        2.795641   -1.344880    0.094078
C        1.543168   -0.744619    0.097935
C        1.355843    0.608720   -0.199265
C        2.483715    1.373871   -0.526161
C        3.752385    0.793471   -0.530563
C        3.907099   -0.558266   -0.220603
H        2.904580   -2.399132    0.325108
H        2.359222    2.421419   -0.782705
H        4.617014    1.397291   -0.786009
H        4.892112   -1.013848   -0.230383
S       -0.261377    1.387406   -0.197686
C       -0.330415    2.080062    1.509974
H        0.474018    2.809033    1.622968
H       -1.292181    2.589045    1.609356
H       -0.240352    1.290237    2.257569
Cl       0.139343   -1.782616    0.489135
Ni      -1.687806   -0.520599   -0.030177
H       -2.448162   -1.751733    0.144083
C       -3.556488    0.437757    0.042896
C       -3.302999    0.052401   -1.254707
H       -3.343610    1.450807    0.376386
H       -4.172674   -0.170470    0.699224
H       -2.858501    0.741715   -1.969238
H       -3.707388   -0.872715   -1.655214

26
Ni-M-c_128, G=-646.408424 a.u.
C        2.200590   -1.891000    0.000087
C       -0.310965   -2.098547    0.000033
C        2.991250   -0.792890    0.000083
C        0.851979   -0.023648   -0.000032
H        4.066721   -0.700796    0.000128
N        2.149531    0.326475    0.000018
N        0.894271   -1.404108    0.000018
C        2.661672    1.698572   -0.000073
H        3.270462    1.866323    0.892124
H        3.269435    1.866621   -0.892919
H        1.821261    2.389963    0.000538
H       -0.263412   -3.186841    0.000097
H        2.441229   -2.943124    0.000148
N       -1.392063   -1.417809   -0.000023
C       -2.686235   -2.102659    0.000001
H       -3.247634   -1.790748    0.883914
H       -3.247614   -1.790851   -0.883960
H       -2.567407   -3.191695    0.000066
Ni      -1.119156    0.518590   -0.000122
H       -2.583053    0.664978   -0.000178
C       -1.089504    2.541111    0.684443
C       -1.088986    2.541272   -0.684101
H       -0.169203    2.614539    1.257477
H       -2.014011    2.650392    1.242963
H       -0.168277    2.614888   -1.256447
H       -2.013097    2.650656   -1.243261

22
Ni-M-c_129, G=-626.987657 a.u.
C        2.796080   -0.660043    0.000058
C        0.777617   -2.177189    0.000060
C        2.862910    0.687860    0.000060
C        0.640202    0.192318    0.000006
H        3.716597    1.349051    0.000084
N        1.544076    1.177554    0.000037
N        1.427194   -0.958305    0.000024
C        1.235588    2.610910    0.000033
H        1.658653    3.078199    0.892850
H        1.658097    3.078097   -0.893103
H        0.154475    2.737548    0.000382
O       -0.449895   -2.217692    0.000022
H        1.393931   -3.081125    0.000122
H        3.566953   -1.415789    0.000079
Ni      -1.328271   -0.432061   -0.000161
H       -2.617156   -1.121013   -0.000336
C       -2.449434    1.213852    0.687294
C       -2.448629    1.214581   -0.686986
H       -1.735608    1.802073    1.258204
H       -3.278685    0.789463    1.245204
H       -1.734212    1.803543   -1.256382
H       -3.277181    0.790722   -1.246351

22
Ni-M-c_130, G=-949.956347 a.u.
C        2.847680   -0.638112   -0.000121
C        0.865304   -2.140449   -0.000088
C        2.945512    0.705753   -0.000173
C        0.708002    0.259357    0.000063
H        3.812206    1.349616   -0.000275
N        1.637061    1.223009   -0.000047
N        1.472200   -0.914464    0.000032
C        1.380046    2.665710    0.000216
H        1.820903    3.115783    0.893478
H        1.822705    3.116396   -0.891826
H        0.306638    2.836885   -0.000781
H        1.531881   -3.001188   -0.000221
H        3.600638   -1.411388   -0.000210
S       -0.774248   -2.310234   -0.000056
Ni      -1.292797   -0.114967    0.000290
H       -2.662910   -0.652260    0.000513
C       -2.232061    1.703820    0.683423
C       -2.232111    1.703225   -0.684297
H       -1.457256    2.203387    1.258958
H       -3.095097    1.354351    1.242162
H       -1.457335    2.202298   -1.260312
H       -3.095141    1.353293   -1.242755

25
Ni-M-c_131, G=-629.206756 a.u.
C       -1.391894    0.812814    0.000002
C       -2.739115    1.156499    0.000088
C       -3.694322    0.133877    0.000110
C       -3.263634   -1.188652    0.000045
C       -1.891164   -1.460576   -0.000040
N       -0.974179   -0.483013   -0.000057
H       -4.753029    0.372764    0.000176
H       -3.034033    2.200889    0.000135
H       -3.969222   -2.012233    0.000056
H       -1.514444   -2.475464   -0.000096
C       -0.308266    1.799466   -0.000022
H       -0.557876    2.863232    0.000019
N        0.904275    1.381104   -0.000064
C        1.996655    2.348556   -0.000017
H        2.619759    2.190537    0.886015
H        2.620002    2.190372   -0.885845
H        1.632613    3.381417   -0.000158
Ni       0.960334   -0.657109   -0.000160
H        0.817894   -2.107426   -0.000243
C        2.944865   -1.002366   -0.684399
C        2.944595   -1.002312    0.684925
H        3.196656   -0.109299   -1.250745
H        2.879854   -1.928490   -1.247596
H        3.196122   -0.109262    1.251412
H        2.879359   -1.928460    1.248057

23
Ni-M-c_132, G=-590.709000 a.u.
C       -1.523867    0.750525    0.000001
C       -2.921054    0.571996    0.000032
C       -3.132336   -0.811771    0.000010
C       -1.856294   -1.410995   -0.000035
N       -0.886298   -0.476606   -0.000032
H       -3.672245    1.352110    0.000059
H       -4.082809   -1.329618    0.000020
H       -1.619966   -2.469856   -0.000062
C       -0.660877    1.868593   -0.000001
H       -1.052271    2.889121    0.000026
N        0.632686    1.662296   -0.000018
C        1.558534    2.782361    0.000004
H        1.023378    3.741771    0.000068
H        2.204737    2.736910    0.883227
H        2.204679    2.736997   -0.883267
Ni       1.071416   -0.216532   -0.000018
H        2.507548    0.137777   -0.000003
C        1.586765   -2.136277    0.686002
C        1.586802   -2.136366   -0.685913
H        0.713366   -2.453074    1.248409
H        2.504719   -1.997055    1.248201
H        0.713541   -2.453167   -1.248531
H        2.504909   -1.997232   -1.247882

21
Ni-M-c_133, G=-609.778825 a.u.
C       -1.382658    0.773156    0.000030
C       -2.769040    0.659935    0.000061
C       -3.331284   -0.623070    0.000010
C       -2.480901   -1.723051   -0.000061
C       -1.091705   -1.517621   -0.000083
N       -0.547680   -0.301276   -0.000045
H       -4.408689   -0.752940    0.000030
H       -3.392255    1.548965    0.000124
H       -2.871166   -2.735253   -0.000096
H       -0.408663   -2.361922   -0.000134
C       -0.675914    2.059982    0.000097
H       -1.239642    3.000990    0.000195
O        0.560016    2.093303    0.000053
Ni       1.420833    0.348051   -0.000142
H        2.714421    1.000073   -0.000172
C        2.459653   -1.344851    0.687302
C        2.459961   -1.344966   -0.686859
H        1.719017   -1.902376    1.256829
H        3.304341   -0.957288    1.249412
H        1.719500   -1.902700   -1.256409
H        3.304778   -0.957543   -1.248873

23
Ni-M-c_134, G=-610.930483 a.u.
C        0.643354    1.741111   -0.000024
H        0.934114    2.793212   -0.000000
N       -0.594250    1.368701   -0.000069
C       -1.639394    2.389200   -0.000044
H       -2.270156    2.269012   -0.886854
H       -2.270110    2.268994    0.886800
H       -1.222665    3.401802   -0.000040
C        1.677631    0.749905    0.000013
C        3.043382    0.710359    0.000049
O        1.192745   -0.555672    0.000018
C        3.424275   -0.669753    0.000068
H        3.705934    1.565183    0.000059
C        2.280956   -1.403895    0.000044
H        4.430989   -1.062777    0.000096
H        2.052019   -2.457780    0.000045
Ni      -0.792395   -0.657066   -0.000136
H       -0.745762   -2.116627   -0.000174
C       -2.747811   -0.903189    0.689167
C       -2.748029   -0.903615   -0.688729
H       -2.950719    0.003966    1.252901
H       -2.756712   -1.833016    1.250181
H       -2.951142    0.003293   -1.252791
H       -2.757114   -1.833682   -1.249337

25
Ni-M-c_135, G=-915.789269 a.u.
C        1.488845    0.834962    0.000043
C        2.848346    1.163543    0.000039
C        3.811098    0.154371   -0.000014
C        3.387104   -1.169580   -0.000059
C        2.017619   -1.438750   -0.000035
N        1.077598   -0.474277    0.000016
H        4.867719    0.403076   -0.000019
H        3.139482    2.208501    0.000071
H        4.090748   -1.994543   -0.000102
H        1.658299   -2.458542   -0.000048
C        0.473794    1.880108    0.000067
H        0.821133    2.910385    0.000191
C       -2.217739    2.928827    0.000073
H       -2.860035    2.920416   -0.886593
H       -2.859903    2.920256    0.886834
H       -1.615323    3.841035    0.000111
P       -1.139505    1.434701   -0.000136
Ni      -0.851138   -0.931367    0.000045
H       -0.457433   -2.330720    0.000161
C       -2.744504   -1.658181    0.684819
C       -2.744488   -1.657917   -0.684892
H       -3.156090   -0.827022    1.251510
H       -2.505885   -2.556683    1.246254
H       -3.156076   -0.826551   -1.251275
H       -2.505840   -2.556208   -1.246657

21
Ni-M-c_136, G=-932.750611 a.u.
C       -1.442676    0.724799    0.000002
C       -2.836341    0.612538    0.000014
C       -3.418865   -0.658973    0.000020
C       -2.583858   -1.768931    0.000011
C       -1.192804   -1.575537   -0.000009
N       -0.624166   -0.370067   -0.000012
H       -4.498255   -0.771179    0.000032
H       -3.449948    1.507542    0.000021
H       -2.982669   -2.777678    0.000015
H       -0.525881   -2.431496   -0.000027
C       -0.794081    2.020479    0.000016
H       -1.427182    2.907387    0.000020
S        0.841731    2.212962    0.000024
Ni       1.384004    0.047987   -0.000059
H        2.752396    0.544596   -0.000111
C        2.233616   -1.809807    0.683940
C        2.233458   -1.809946   -0.683807
H        1.436875   -2.277688    1.257906
H        3.108514   -1.495776    1.245873
H        1.436588   -2.277971   -1.257476
H        3.108221   -1.496031   -1.246018

19
Ni-M-c_137, G=-571.302902 a.u.
C       -1.614219    0.523829   -0.000011
C       -2.902988   -0.064486   -0.000026
C       -2.695585   -1.439572    0.000016
C       -1.290131   -1.635413    0.000056
N       -0.639404   -0.467284    0.000033
H       -3.850209    0.459911   -0.000058
H       -3.447757   -2.217844    0.000022
H       -0.756193   -2.580100    0.000096
C       -1.117348    1.831756   -0.000026
H       -1.785168    2.701035   -0.000059
O        0.136905    2.056727   -0.000006
Ni       1.144093    0.411518    0.000031
H        2.379493    1.208562    0.000026
C        2.269496   -1.202910    0.687669
C        2.269281   -1.202931   -0.687808
H        1.556433   -1.799131    1.249949
H        3.091365   -0.770085    1.249078
H        1.556038   -1.799185   -1.249825
H        3.090959   -0.770116   -1.249507

19
Ni-M-c_138, G=-894.283677 a.u.
C       -1.705682    0.338108    0.000025
C       -2.955291   -0.357059    0.000044
C       -2.652514   -1.704692   -0.000025
C       -1.228021   -1.792103   -0.000083
N       -0.660799   -0.588004   -0.000056
H       -3.935596    0.102138    0.000102
H       -3.341136   -2.539383   -0.000034
H       -0.630055   -2.697516   -0.000142
C       -1.391733    1.683258    0.000069
H       -2.187102    2.426905    0.000143
S        0.221582    2.234661    0.000019
Ni       1.162709    0.194736   -0.000094
H        2.429842    0.944370   -0.000124
C        2.224433   -1.501405    0.686086
C        2.224655   -1.501506   -0.685768
H        1.491200   -2.069940    1.251267
H        3.055115   -1.087494    1.248881
H        1.491585   -2.070135   -1.251065
H        3.055498   -1.087693   -1.248394

19
Ni-M-c_139, G=-591.515266 a.u.
C       -1.696043    0.551494   -0.000132
C       -2.976934    0.049480   -0.000122
C       -2.865220   -1.367320    0.000050
C       -1.529335   -1.655024    0.000144
O       -0.791591   -0.506646    0.000028
H       -3.888506    0.632550   -0.000219
H       -3.672286   -2.086274    0.000098
H       -0.972192   -2.580180    0.000270
C       -1.087538    1.838394   -0.000247
H       -1.720823    2.731729   -0.000446
O        0.155908    1.975102   -0.000195
Ni       1.233223    0.389444    0.000416
H        2.406932    1.210562    0.000886
C        2.443604   -1.171783    0.686966
C        2.443431   -1.171057   -0.688071
H        1.761613   -1.802723    1.254657
H        3.243764   -0.701511    1.252011
H        1.761352   -1.801210   -1.256532
H        3.243579   -0.700106   -1.252564

19
Ni-M-c_140, G=-914.480931 a.u.
C        1.943551   -1.600649   -0.000001
C        3.216773   -1.108088   -0.000009
C        3.111950    0.307480   -0.000009
C        1.768548    0.627459   -0.000002
O        1.039737   -0.568355    0.000002
H        1.520533   -2.593443    0.000002
H        4.124020   -1.695631   -0.000013
H        3.925685    1.020628   -0.000014
C        1.021235    1.818720    0.000002
H        1.585445    2.750554   -0.000001
S       -0.640429    1.877084    0.000011
Ni      -0.964634   -0.499796    0.000010
H       -1.028596   -1.964277   -0.000001
C       -2.947134   -0.579450    0.688963
C       -2.947114   -0.579377   -0.689006
H       -3.066374    0.343149    1.252526
H       -3.031281   -1.506579    1.248692
H       -3.066335    0.343272   -1.252492
H       -3.031242   -1.506457   -1.248819

30
Ni-M-c_141, G=-761.509638 a.u.
C        2.038548    1.283497    0.000028
C        1.239235   -1.074926   -0.000012
C        2.573862   -1.479089    0.000027
C        3.613755   -0.514397    0.000068
C        3.388491    0.846468    0.000070
C        1.344379    2.478579    0.000020
C       -0.230766    0.823064   -0.000048
H        2.813675   -2.534267    0.000027
H        4.639437   -0.875188    0.000099
H        4.197302    1.567387    0.000103
H        1.695120    3.498415    0.000039
N       -0.008941    2.163044   -0.000020
N        1.034222    0.308526   -0.000013
C       -1.050475    3.179680   -0.000123
H       -0.964051    3.810303    0.890593
H       -0.964207    3.809984   -0.891082
H       -2.024120    2.692874    0.000049
N        0.093233   -1.772787   -0.000051
C        0.229449   -3.223479   -0.000062
H       -0.759667   -3.676221   -0.000120
H        0.775162   -3.579035   -0.888306
H        0.775065   -3.579055    0.888234
Ni      -1.504787   -0.738424   -0.000068
H       -2.260158   -2.013547   -0.000119
C       -3.255026    0.159425    0.689614
C       -3.255184    0.159549   -0.689227
H       -2.944732    1.029567    1.260103
H       -3.773362   -0.613572    1.247028
H       -2.945026    1.029844   -1.259555
H       -3.773612   -0.613323   -1.246731

34
Ni-M-c_142, G=-801.176029 a.u.
C        2.037070    1.429486   -0.001001
C        1.327792   -0.914324    0.000120
C        2.628841   -1.305914    0.000120
C        3.678930   -0.323760   -0.000633
C        3.399003    1.013852   -0.001246
C        1.338575    2.615349   -0.002451
C       -0.227642    0.954419   -0.001555
H        2.881405   -2.359934    0.000774
H        4.708330   -0.665169   -0.000676
H        4.184488    1.761128   -0.001801
H        1.687690    3.636057   -0.003715
N       -0.006316    2.294130   -0.003208
N        1.040779    0.436116   -0.000437
C       -1.052492    3.318133    0.004174
H       -0.998148    3.898878    0.928839
H       -0.921179    3.985240   -0.851465
H       -2.025168    2.835837   -0.062986
N        0.137010   -1.752303    0.001082
C        0.111940   -2.614636   -1.227694
H        0.984337   -3.277282   -1.250092
H       -0.801519   -3.208102   -1.213347
H        0.117467   -1.977787   -2.114395
C        0.113037   -2.613254    1.230868
H       -0.800301   -3.206924    1.217918
H        0.985598   -3.275673    1.253350
H        0.119092   -1.975393    2.116836
Ni      -1.522804   -0.569469    0.000895
H       -2.303599   -1.828590    0.004197
C       -3.318655    0.336498    0.683424
C       -3.325746    0.318857   -0.687650
H       -2.992654    1.208193    1.243037
H       -3.816962   -0.441943    1.252597
H       -3.003572    1.175242   -1.272933
H       -3.831029   -0.472482   -1.232106

26
Ni-M-c_143, G=-742.114188 a.u.
C        2.100071    0.975051    0.000032
C        1.168924   -1.339182   -0.000016
C        2.466992   -1.823402    0.000065
C        3.563934   -0.919332    0.000130
C        3.419913    0.452020    0.000116
C        1.470050    2.206039    0.000002
C       -0.193046    0.636811   -0.000122
H        2.621362   -2.895370    0.000082
H        4.566825   -1.338822    0.000194
H        4.272708    1.120563    0.000169
H        1.873068    3.206513    0.000028
N        0.101369    1.961537   -0.000079
N        1.044245    0.054969   -0.000042
C       -0.890283    3.027392   -0.000132
H       -0.774843    3.652740    0.890842
H       -0.774845    3.652659   -0.891163
H       -1.885468    2.584635   -0.000112
O        0.052505   -1.987301   -0.000065
Ni      -1.511994   -0.908267   -0.000212
H       -2.279317   -2.174014   -0.000306
C       -3.246840   -0.005589    0.690282
C       -3.247373   -0.005547   -0.689411
H       -2.921809    0.860942    1.258296
H       -3.775788   -0.771162    1.248119
H       -2.922764    0.861106   -1.257483
H       -3.776713   -0.771009   -1.247027

34
Ni-M-c_144, G=-1087.818522 a.u.
C        1.971327    1.723046    0.000942
C        1.529470   -0.689092    0.007177
C        2.871689   -0.921507    0.020432
C        3.808546    0.168077    0.026225
C        3.371866    1.462871    0.015181
C        1.161055    2.834534   -0.021303
C       -0.234977    1.024145   -0.017348
H        3.240868   -1.941843    0.025840
H        4.870810   -0.050791    0.038003
H        4.064156    2.297676    0.017221
H        1.408856    3.884339   -0.032446
N       -0.142728    2.382769   -0.035553
N        1.085885    0.631782    0.001040
C       -1.282894    3.300421   -0.029203
H       -1.571097    3.543710    0.997537
H       -1.003552    4.218073   -0.549754
H       -2.120871    2.842251   -0.551294
C        0.333164   -2.915964   -1.479809
H        1.290510   -3.444315   -1.432314
H       -0.481025   -3.645746   -1.514096
H        0.297594   -2.312172   -2.390544
C        0.320313   -2.940064    1.445921
H       -0.490575   -3.674138    1.457774
H        1.280734   -3.463054    1.401224
H        0.270716   -2.352287    2.366427
P        0.096079   -1.840436   -0.008838
Ni      -1.571717   -0.455984    0.001099
H       -2.263318   -1.783314    0.017863
C       -3.415363    0.510906    0.714167
C       -3.540142    0.335557   -0.629746
H       -3.085434    1.451569    1.142605
H       -3.787484   -0.235403    1.410670
H       -3.295093    1.124089   -1.337033
H       -4.025317   -0.543980   -1.040121

26
Ni-M-c_145, G=-1065.097727 a.u.
C        2.089370    1.181872   -0.004958
C        1.404767   -1.189906    0.001139
C        2.736504   -1.535662    0.002184
C        3.754120   -0.538722   -0.001506
C        3.456886    0.801852   -0.005292
C        1.373117    2.358907   -0.011668
C       -0.170460    0.667723   -0.009642
H        3.000243   -2.586831    0.006825
H        4.792729   -0.857261   -0.000720
H        4.227125    1.564778   -0.007513
H        1.704292    3.385416   -0.017462
N        0.032467    2.014249   -0.017613
N        1.111073    0.171570   -0.003556
C       -1.022810    3.018145    0.021864
H       -1.164920    3.388668    1.042525
H       -0.751046    3.855578   -0.626191
H       -1.952544    2.582102   -0.336701
S        0.026292   -2.260233    0.008678
Ni      -1.583271   -0.752622    0.006227
H       -2.402352   -1.992488    0.031243
C       -3.288037    0.281380    0.673919
C       -3.323198    0.195583   -0.699232
H       -2.928791    1.170324    1.182614
H       -3.813073   -0.441035    1.290370
H       -2.984878    1.009670   -1.334164
H       -3.882202   -0.589559   -1.196706

30
Ni-M-c_146, G=-1104.745814 a.u.
C       -2.056921    1.423066    0.069522
C       -1.469547   -0.929611   -0.206295
C       -2.789791   -1.256258   -0.244078
C       -3.790511   -0.238190   -0.091419
C       -3.436555    1.073911    0.056818
C       -1.317504    2.577524    0.187089
C        0.190315    0.873142   -0.012640
H       -3.084445   -2.288388   -0.398664
H       -4.836117   -0.525306   -0.109040
H       -4.180217    1.856277    0.160414
H       -1.632626    3.602711    0.303069
N        0.011766    2.214285    0.136586
N       -1.099076    0.397713   -0.050849
C        1.091042    3.203496    0.179172
H        1.338401    3.538386   -0.832170
H        0.764862    4.059986    0.771460
H        1.969920    2.766376    0.649617
S       -0.077028   -2.028301   -0.447521
C       -0.126574   -3.056048    1.081794
H       -1.037698   -3.656274    1.070436
H        0.748072   -3.707108    1.028795
H       -0.079774   -2.429876    1.972893
Ni       1.586057   -0.558889   -0.146147
H        2.404317   -1.796831   -0.225337
C        3.361066    0.510428   -0.666571
C        3.384067    0.266409    0.680883
H        3.006148    1.452567   -1.071772
H        3.862554   -0.156936   -1.361495
H        3.036637    1.000995    1.402506
H        3.919463   -0.586069    1.085926

25
Ni-M-c_147, G=-1109.624263 a.u.
C        3.630036   -1.103389   -0.000113
C        2.358487   -1.683798   -0.000065
C        1.134060   -1.023462    0.000008
C        4.007806    0.245397   -0.000096
C        0.847794    0.338352    0.000051
C        3.199985    1.381656   -0.000025
C        1.803608    1.452021    0.000041
H        4.450657   -1.816331   -0.000172
H        2.321969   -2.769075   -0.000085
H        5.078613    0.429097   -0.000145
H        3.718502    2.337994   -0.000027
C       -0.314337    2.189395    0.000130
H       -1.204105    2.806842    0.000185
C        1.003056    2.616614    0.000093
H        1.354288    3.639301    0.000100
N       -0.420825    0.825203    0.000120
Cl      -0.310499   -2.070330    0.000050
Ni      -1.937947   -0.445847    0.000099
H       -2.931365   -1.517311    0.000144
C       -3.499815    0.753507    0.689137
C       -3.499453    0.753543   -0.689701
H       -3.002986    1.537114    1.255918
H       -4.162207    0.099573    1.248532
H       -3.002326    1.537080   -1.256319
H       -4.161630    0.099605   -1.249351

25
Ni-M-c_148, G=-1109.658667 a.u.
C        2.393095   -1.862240    0.000054
C        1.176096   -1.226423    0.000003
C        1.043456    0.181250   -0.000016
C        2.248408    0.951721    0.000020
C        3.505189    0.290907    0.000080
C        3.575510   -1.083540    0.000097
H        2.448776   -2.945784    0.000060
C        2.122474    2.362720   -0.000014
H        4.410626    0.890044    0.000108
H        4.536565   -1.586791    0.000141
C        0.870926    2.936876   -0.000082
C       -0.260096    2.100325   -0.000101
H        3.018553    2.976844    0.000011
H        0.738149    4.012868   -0.000116
H       -1.251153    2.542325   -0.000151
N       -0.199050    0.770987   -0.000063
Cl      -0.318311   -2.184076   -0.000065
Ni      -1.803936   -0.468695   -0.000079
H       -2.837185   -1.495836   -0.000073
C       -3.341388    0.768089    0.689285
C       -3.341575    0.768194   -0.688850
H       -2.836751    1.543118    1.261327
H       -4.013972    0.124110    1.248334
H       -2.837070    1.543342   -1.260847
H       -4.014280    0.124326   -1.247882

25
Ni-M-c_149, G=-749.257796 a.u.
C        3.469860   -1.333097    0.000008
C        2.171137   -1.848888    0.000010
C        1.007803   -1.101159   -0.000003
C        3.914848   -0.001526    0.000012
C        0.792379    0.266467   -0.000029
C        3.177336    1.182894    0.000022
C        1.785200    1.334929    0.000010
H        4.255784   -2.083721    0.000010
H        2.045473   -2.927661    0.000025
H        4.994255    0.121704    0.000016
H        3.754492    2.104985    0.000041
C       -0.312222    2.142890   -0.000007
H       -1.181244    2.789579   -0.000015
C        1.022178    2.525508    0.000027
H        1.404950    3.536784    0.000055
N       -0.463559    0.783579   -0.000053
F       -0.175614   -1.824902    0.000015
Ni      -1.886723   -0.602115   -0.000047
H       -2.771232   -1.758207   -0.000113
C       -3.540560    0.422400    0.692039
C       -3.540516    0.422620   -0.691890
H       -3.119520    1.251891    1.255215
H       -4.147270   -0.283979    1.250806
H       -3.119466    1.252298   -1.254782
H       -4.147172   -0.283607   -1.250910

25
Ni-M-c_150, G=-749.290869 a.u.
C        2.183643   -2.049169    0.000054
C        1.029897   -1.321908    0.000002
C        0.978899    0.082381   -0.000019
C        2.217431    0.787472    0.000013
C        3.429349    0.045195    0.000069
C        3.409906   -1.333354    0.000091
H        2.156528   -3.133451    0.000065
C        2.142086    2.203194   -0.000016
H        4.373661    0.580671    0.000093
H        4.339544   -1.892342    0.000134
C        0.909729    2.822557   -0.000063
C       -0.259422    2.035406   -0.000073
H        3.057526    2.788022    0.000001
H        0.821694    3.903212   -0.000085
H       -1.235648    2.511837   -0.000096
N       -0.242427    0.706658   -0.000058
F       -0.209199   -1.955424   -0.000049
Ni      -1.760034   -0.636766   -0.000134
H       -2.708509   -1.736914   -0.000143
C       -3.364233    0.473203    0.691489
C       -3.364538    0.473280   -0.690966
H       -2.910249    1.282634    1.258887
H       -3.999543   -0.207314    1.250832
H       -2.910760    1.282867   -1.258306
H       -4.000009   -0.207116   -1.250273

27
Ni-M-c_151, G=-705.353918 a.u.
C        1.879843    2.063159    0.000834
C        0.763832    1.112227    0.000067
C        3.156166    1.589827    0.001274
C        1.153837   -0.285743   -0.000127
C        2.505071   -0.771155    0.000383
C        3.498663    0.165666    0.001054
C        2.365685   -2.221463   -0.000234
H        3.162661   -2.951726   -0.000117
C        1.025117   -2.474482   -0.001063
H        3.980317    2.296531    0.001820
H        4.550187   -0.108903    0.001422
H        0.502785   -3.419950   -0.001721
N        0.282102   -1.267229   -0.001034
H        1.697340    3.130714    0.000965
C       -1.114405    2.630127   -0.001659
H       -1.750029    2.731756   -0.889052
H       -1.762203    2.727787    0.877210
H       -0.386912    3.444545    0.005157
N       -0.523810    1.304030   -0.000715
Ni      -1.508125   -0.591804   -0.000851
H       -1.986416   -1.962376   -0.001154
C       -3.445684   -0.034958    0.686528
C       -3.446475   -0.030588   -0.681821
H       -3.280038    0.875984    1.256537
H       -3.787418   -0.899499    1.248207
H       -3.281940    0.884030   -1.246188
H       -3.788798   -0.891694   -1.248435

29
Ni-M-c_152, G=-744.294379 a.u.
C        3.403829    1.189999   -0.000047
C        2.117915    1.688547   -0.000021
C        0.867973    0.984763    0.000017
C        3.913657   -0.135079   -0.000050
C        0.807045   -0.450569    0.000033
C        3.207684   -1.318275   -0.000027
C        1.805780   -1.474860    0.000007
H        4.176110    1.958472   -0.000071
H        4.998105   -0.214924   -0.000075
H        3.790549   -2.238366   -0.000036
C       -0.264261   -2.363420    0.000064
H       -1.123512   -3.024016    0.000085
C        1.075099   -2.702352    0.000028
H        1.497548   -3.698841    0.000017
N       -0.428001   -1.001769    0.000069
N       -0.325509    1.590878    0.000035
C       -0.394320    3.048156    0.000023
H        0.088117    3.480628    0.889281
H        0.088141    3.480611   -0.889229
H       -1.439112    3.350217    0.000005
H        2.046326    2.770632   -0.000029
Ni      -1.814209    0.387718    0.000046
H       -2.743629    1.530950    0.000105
C       -3.389487   -0.808254   -0.687357
C       -3.389616   -0.808362    0.687084
H       -2.906302   -1.601377   -1.250687
H       -4.030485   -0.136912   -1.249596
H       -2.906529   -1.601593    1.250346
H       -4.030693   -0.137115    1.249347

29
Ni-M-c_153, G=-744.314310 a.u.
C        2.065171    1.946020    0.000007
C        0.870901    1.203401   -0.000003
C        1.008238   -0.231037    0.000002
C        2.282791   -0.871318    0.000012
C        3.453910   -0.072714    0.000022
C        3.318855    1.303767    0.000020
H        2.029565    3.029104    0.000004
C        2.280129   -2.287641    0.000009
H        4.430694   -0.546780    0.000030
H        4.212400    1.924008    0.000028
C        1.086832   -2.981233   -0.000002
C       -0.121940   -2.260353   -0.000011
H        3.228654   -2.819554    0.000016
H        1.063822   -4.066290   -0.000004
H       -1.075468   -2.781292   -0.000012
N       -0.160035   -0.932521   -0.000008
N       -0.398651    1.685458   -0.000008
C       -0.558114    3.130205   -0.000005
H       -0.095170    3.592191   -0.887530
H       -1.617470    3.380526    0.000007
H       -0.095148    3.592186    0.887510
Ni      -1.720290    0.360969   -0.000046
H       -2.732258    1.414566   -0.000092
C       -3.190462   -0.942391   -0.689177
C       -3.190552   -0.942156    0.689316
H       -2.672335   -1.710907   -1.256688
H       -3.880180   -0.321317   -1.251423
H       -2.672450   -1.710514    1.257066
H       -3.880300   -0.320927    1.251352

33
Ni-M-c_154, G=-783.947359 a.u.
C        3.476709   -1.120289   -0.000141
C        2.159652   -1.586375   -0.000112
C        0.970123   -0.851655   -0.000043
C        3.982079    0.187366   -0.000088
C        0.862226    0.536796    0.000016
C        3.283899    1.392290    0.000009
C        1.897721    1.575865    0.000059
H        4.231945   -1.902579   -0.000206
H        2.058426   -2.667268   -0.000144
H        5.065641    0.268085   -0.000123
H        3.884633    2.299340    0.000043
N       -0.364925    1.121199    0.000058
C       -0.163036    2.468686    0.000123
H       -1.004438    3.151176    0.000167
N       -0.329701   -1.558668    0.000024
C       -0.465408   -2.407077   -1.229338
H       -0.372549   -1.775508   -2.115119
H        0.302271   -3.188579   -1.258187
H       -1.451954   -2.869751   -1.218355
C       -0.465276   -2.406790    1.229600
H       -0.372434   -1.774999    2.115224
H       -1.451774   -2.869572    1.218775
H        0.302488   -3.188203    1.258597
C        1.187350    2.795574    0.000142
H        1.612866    3.789711    0.000190
Ni      -1.816913   -0.191565    0.000019
H       -2.789134   -1.290438   -0.000038
C       -3.396402    1.043798    0.685353
C       -3.395792    1.044330   -0.685756
H       -2.894278    1.823391    1.252398
H       -4.048176    0.380695    1.245801
H       -2.893333    1.824047   -1.252323
H       -4.047329    0.381436   -1.246733

33
Ni-M-c_155, G=-783.985413 a.u.
C        2.098332   -1.867071    0.000019
C        0.955851   -1.093526    0.000004
C        1.065031    0.317639   -0.000002
C        2.351918    0.933447    0.000004
C        3.506545    0.109634    0.000021
C        3.377708   -1.261365    0.000029
H        2.032095   -2.950413    0.000022
C        2.398443    2.350325   -0.000007
H        4.487950    0.574424    0.000028
H        4.259889   -1.893209    0.000042
C        1.225244    3.072104   -0.000024
C       -0.002513    2.380205   -0.000027
H        3.361646    2.852873   -0.000002
H        1.226006    4.156383   -0.000035
H       -0.935993    2.934955   -0.000040
N       -0.092931    1.055839   -0.000015
N       -0.402381   -1.658338   -0.000015
C       -0.621902   -2.492125   -1.227045
H        0.080528   -3.332789   -1.252895
H       -1.643383   -2.872050   -1.214668
H       -0.474680   -1.873938   -2.114778
C       -0.621915   -2.492188    1.226970
H       -1.643393   -2.872118    1.214558
H        0.080518   -3.332851    1.252789
H       -0.474711   -1.874045    2.114735
Ni      -1.696438   -0.138326    0.000010
H       -2.770205   -1.130789    0.000029
C       -3.170505    1.231909    0.685078
C       -3.170556    1.231881   -0.685017
H       -2.615293    1.971383    1.256814
H       -3.869057    0.618149    1.245549
H       -2.615385    1.971327   -1.256832
H       -3.869154    0.618100   -1.245405

23
Ni-M-c_156, G=-685.938184 a.u.
C       -1.828220   -2.157307    0.000008
C       -0.691963   -1.223264    0.000024
C       -3.088970   -1.647226   -0.000024
C       -1.050125    0.181355    0.000013
C       -2.375924    0.707603   -0.000024
C       -3.394354   -0.202323   -0.000042
C       -2.179101    2.157820   -0.000031
H       -2.946290    2.919985   -0.000056
C       -0.826462    2.361503    0.000001
H       -3.937134   -2.325158   -0.000039
H       -4.439435    0.096117   -0.000068
H       -0.270470    3.287560    0.000005
N       -0.134877    1.128256    0.000028
H       -1.633446   -3.224278    0.000020
O        0.520931   -1.514339    0.000038
Ni       1.614608    0.333129    0.000077
H        2.245242    1.632366    0.000117
C        3.430062   -0.525021    0.684342
C        3.429923   -0.524862   -0.684608
H        3.054503   -1.379926    1.243628
H        3.945772    0.246204    1.249670
H        3.054254   -1.379687   -1.243943
H        3.945477    0.246470   -1.249935

25
Ni-M-c_157, G=-724.898512 a.u.
C        3.348592   -1.394617   -0.000584
C        2.055897   -1.876563   -0.000236
C        0.832370   -1.141439    0.000171
C        3.861975   -0.070543   -0.000640
C        0.773270    0.280588    0.000283
C        3.173505    1.125810   -0.000364
C        1.774595    1.306494    0.000045
H        4.116419   -2.166886   -0.000856
H        1.919441   -2.954888   -0.000264
H        4.947072    0.001195   -0.000944
H        3.773598    2.034566   -0.000479
C       -0.300996    2.182959    0.000658
H       -1.158351    2.846577    0.000903
C        1.042673    2.527550    0.000303
H        1.458160    3.526995    0.000234
O       -0.292768   -1.781400    0.000433
N       -0.469246    0.827115    0.000657
Ni      -1.809152   -0.640261    0.000967
H       -2.661203   -1.836728    0.001472
C       -3.447316    0.442380    0.686336
C       -3.445803    0.440597   -0.690376
H       -3.012907    1.264550    1.248172
H       -4.052118   -0.261909    1.248479
H       -3.010090    1.261143   -1.253579
H       -4.049458   -0.265210   -1.251841

25
Ni-M-c_158, G=-724.919098 a.u.
C        2.051166   -2.088301   -0.000004
C        0.856783   -1.363125    0.000009
C        0.960844    0.067456    0.000011
C        2.219961    0.737684    0.000001
C        3.401941   -0.042776   -0.000012
C        3.294817   -1.423383   -0.000014
H        2.001867   -3.172586   -0.000005
C        2.179211    2.154209    0.000002
H        4.371287    0.446766   -0.000021
H        4.201068   -2.024361   -0.000024
C        0.966085    2.812758    0.000012
C       -0.226567    2.060246    0.000019
H        3.111384    2.714303   -0.000006
H        0.913474    3.896717    0.000013
H       -1.193560    2.557447    0.000028
N       -0.231080    0.734111    0.000019
O       -0.338593   -1.910618    0.000027
Ni      -1.713593   -0.664629   -0.000008
H       -2.644434   -1.791372   -0.000046
C       -3.270596    0.523376    0.689111
C       -3.270521    0.523459   -0.689137
H       -2.800536    1.323105    1.255690
H       -3.916046   -0.143637    1.251403
H       -2.800412    1.323252   -1.255584
H       -3.915919   -0.143493   -1.251562

29
Ni-M-c_159, G=-764.529759 a.u.
C       -3.463964    1.150263    0.000072
C       -2.163888    1.662641    0.000055
C       -0.965566    0.947328    0.000019
C       -3.936391   -0.169520    0.000046
C       -0.812713   -0.445679   -0.000011
C       -3.206971   -1.354949   -0.000006
C       -1.815619   -1.501121   -0.000034
H       -4.239858    1.911910    0.000106
H       -5.017437   -0.276414    0.000063
H       -3.782805   -2.277911   -0.000028
O        0.259599    1.591914   -0.000015
N        0.429450   -0.989723   -0.000049
C        0.265665   -2.348468   -0.000106
H        1.126760   -3.005445   -0.000149
C       -1.071305   -2.707198   -0.000096
H       -1.474464   -3.710498   -0.000131
C        0.329014    3.048146   -0.000024
H       -0.148124    3.435879    0.902632
H        1.389564    3.281006   -0.000054
H       -0.148170    3.435870   -0.902660
H       -2.095181    2.743675    0.000070
Ni       1.853885    0.360801   -0.000065
H        2.795553    1.481804   -0.000091
C        3.456709   -0.773198    0.689784
C        3.457200   -0.772820   -0.689412
H        2.990706   -1.576857    1.254177
H        4.093238   -0.094686    1.249473
H        2.991506   -1.576398   -1.254180
H        4.093960   -0.094167   -1.248663

29
Ni-M-c_160, G=-764.513294 a.u.
C        3.560703   -0.531301   -0.000098
C        2.244354   -1.083019   -0.000002
C        1.041910   -0.395525    0.000059
C        3.872269    0.798861   -0.000145
C        0.614550    0.976243    0.000050
C        2.984471    1.923596   -0.000121
C        1.616534    2.018728   -0.000038
H        4.379418   -1.245612   -0.000134
H        4.929213    1.049898   -0.000218
H        3.496575    2.883225   -0.000188
O        0.009145   -1.310633    0.000164
N       -0.693046    1.180980    0.000120
H        1.225318    3.029458   -0.000065
C       -1.194221    2.553387    0.000259
H       -2.284799    2.543566    0.000684
H       -0.869137    3.106539    0.890670
H       -0.869795    3.106477   -0.890434
C        0.557961   -2.585676    0.000146
C        1.903226   -2.490321    0.000055
H        2.602183   -3.315071    0.000030
H       -0.154584   -3.394749    0.000214
Ni      -1.786497   -0.495692   -0.000003
H       -2.421275   -1.817685   -0.000066
C       -3.627649    0.180832    0.689248
C       -3.627558    0.180609   -0.689684
H       -3.389293    1.076972    1.256594
H       -4.067051   -0.640048    1.247821
H       -3.389105    1.076561   -1.257290
H       -4.066891   -0.640443   -1.248054

29
Ni-M-c_161, G=-764.564649 a.u.
C        2.146636   -1.894048    0.000034
C        0.981346   -1.163719   -0.000010
C        1.008602    0.254068   -0.000024
C        2.263085    0.927574    0.000008
C        3.458014    0.160065    0.000052
C        3.392105   -1.213793    0.000065
H        2.135681   -2.977132    0.000045
C        2.232094    2.344331   -0.000006
H        4.415977    0.670390    0.000074
H        4.303120   -1.803170    0.000099
C        1.021589    3.004438   -0.000043
C       -0.168760    2.252450   -0.000070
H        3.166693    2.898125    0.000014
H        0.967553    4.087367   -0.000051
H       -1.130551    2.756839   -0.000091
N       -0.187799    0.923756   -0.000064
C       -0.441097   -3.149228    0.000005
H        0.024103   -3.555864    0.901131
H       -1.509657   -3.342318    0.000029
H        0.024076   -3.555924   -0.901107
O       -0.300421   -1.701846   -0.000044
Ni      -1.736926   -0.357248   -0.000081
H       -2.754559   -1.401842   -0.000101
C       -3.269507    0.873328    0.689467
C       -3.269758    0.873333   -0.689104
H       -2.765604    1.650563    1.258856
H       -3.942265    0.230483    1.249089
H       -2.766054    1.650599   -1.258629
H       -3.942709    0.230519   -1.248528

27
Ni-M-c_162, G=-991.957053 a.u.
C        2.374318    1.730431    0.003435
C        1.114766    1.018911   -0.005866
C        3.557068    1.042967    0.011405
C        1.193459   -0.423682   -0.004255
C        2.447463   -1.133657    0.001145
C        3.608801   -0.400580    0.009293
C        2.091493   -2.534445   -0.000725
H        2.766542   -3.378580    0.002598
C        0.726409   -2.576208   -0.005230
H        4.494667    1.589468    0.018162
H        4.580584   -0.887327    0.013463
H        0.070444   -3.434028   -0.006869
N        0.171871   -1.281887   -0.006561
H        2.377425    2.814855    0.005966
C       -0.530209    3.437301    0.009929
H        0.346637    3.879203   -0.470607
H       -1.431359    3.782298   -0.505804
H       -0.582170    3.784586    1.049454
P       -0.489335    1.597969   -0.026718
Ni      -1.636309   -0.663080    0.000599
H       -2.012987   -2.059401    0.024547
C       -3.608897   -0.218383    0.695308
C       -3.617441   -0.227515   -0.672458
H       -3.480426    0.704962    1.255525
H       -3.904011   -1.093912    1.266557
H       -3.496527    0.688032   -1.246858
H       -3.918622   -1.111088   -1.228082

33
Ni-M-c_163, G=-1070.589666 a.u.
C        3.661132    0.923993    0.000020
C        2.362094    1.440761    0.000014
C        1.141367    0.755680    0.000003
C        4.101473   -0.406550    0.000016
C        0.958535   -0.629684   -0.000006
C        3.347913   -1.578734    0.000003
C        1.955766   -1.711112   -0.000007
H        4.451715    1.670914    0.000030
H        2.304852    2.526993    0.000018
H        5.179867   -0.541066    0.000023
H        3.910587   -2.510070    0.000001
N       -0.295413   -1.180578   -0.000015
C       -0.129224   -2.533527   -0.000024
H       -0.989931   -3.190943   -0.000033
C       -0.448772    2.768160    1.461815
H       -0.380685    2.176123    2.378560
H        0.393305    3.466026    1.416643
H       -1.383115    3.336978    1.486791
C       -0.448745    2.768164   -1.461824
H       -0.380656    2.176128   -2.378570
H       -1.383080    3.336994   -1.486808
H        0.393341    3.466017   -1.416641
C        1.208682   -2.906229   -0.000020
H        1.600039   -3.914394   -0.000025
P       -0.485480    1.653625   -0.000006
Ni      -1.881118   -0.010840   -0.000009
H       -2.884421    1.071276   -0.000007
C       -3.427807   -1.403909   -0.680984
C       -3.427736   -1.403948    0.681051
H       -2.873857   -2.144949   -1.252014
H       -4.095505   -0.758068   -1.243562
H       -2.873734   -2.145014    1.251995
H       -4.095386   -0.758137    1.243721

33
Ni-M-c_164, G=-1070.626644 a.u.
C        2.269611    1.783613    0.000020
C        1.106538    1.033258    0.000005
C        1.184615   -0.388826   -0.000000
C        2.466259   -1.019615    0.000006
C        3.634161   -0.212165    0.000023
C        3.539403    1.161500    0.000031
H        2.219171    2.869306    0.000025
C        2.516706   -2.435862   -0.000007
H        4.605405   -0.698652    0.000028
H        4.435939    1.773017    0.000043
C        1.344433   -3.155435   -0.000028
C        0.120180   -2.458869   -0.000033
H        3.481023   -2.936446   -0.000003
H        1.340306   -4.239724   -0.000040
H       -0.809561   -3.017627   -0.000047
N        0.018432   -1.133367   -0.000017
C       -0.730906    2.819343   -1.461617
H       -0.592984    2.240718   -2.378964
H       -1.730550    3.263484   -1.476763
H        0.016118    3.618758   -1.424012
P       -0.591015    1.714096   -0.000013
C       -0.730941    2.819318    1.461607
H        0.016083    3.618734    1.424035
H       -1.730585    3.263457    1.476738
H       -0.593040    2.240675    2.378946
Ni      -1.734691   -0.126748   -0.000020
H       -2.843079    0.841266   -0.000047
C       -3.162895   -1.658735   -0.680559
C       -3.162825   -1.658705    0.680669
H       -2.563777   -2.360445   -1.255997
H       -3.872718   -1.059000   -1.242764
H       -2.563636   -2.360397    1.256056
H       -3.872590   -1.058962    1.242940

23
Ni-M-c_165, G=-1008.910803 a.u.
C       -2.248091   -1.939570   -0.000069
C       -1.001497   -1.179319   -0.000042
C       -3.445247   -1.287083   -0.000075
C       -1.142805    0.243646   -0.000042
C       -2.400626    0.924684    0.000028
C       -3.543110    0.168866   -0.000031
C       -2.058105    2.338167    0.000147
H       -2.742158    3.175863    0.000229
C       -0.686568    2.397287    0.000165
H       -4.368734   -1.857213   -0.000123
H       -4.530289    0.623631   -0.000047
H       -0.040139    3.262274    0.000270
N       -0.131281    1.113871    0.000059
H       -2.195265   -3.022911   -0.000111
S        0.525404   -1.853247    0.000127
Ni       1.636592    0.405449   -0.000225
H        2.134260    1.770223   -0.000441
C        3.579358   -0.208965    0.683645
C        3.579826   -0.208785   -0.683208
H        3.355597   -1.110581    1.250203
H        3.959339    0.638853    1.246783
H        3.356481   -1.110448   -1.249846
H        3.960044    0.639038   -1.246178

25
Ni-M-c_166, G=-1047.878438 a.u.
C       -3.576909   -1.137723   -0.000310
C       -2.311385   -1.701051   -0.000190
C       -1.041191   -1.072508    0.000021
C       -3.989572    0.213101   -0.000256
C       -0.847788    0.328620    0.000135
C       -3.203094    1.349994   -0.000076
C       -1.798865    1.422782    0.000093
H       -4.392157   -1.859327   -0.000465
H       -2.277732   -2.787759   -0.000261
H       -5.065236    0.372865   -0.000372
H       -3.726473    2.304863   -0.000068
C        0.312041    2.186836    0.000370
H        1.200897    2.806761    0.000504
C       -1.009653    2.602051    0.000252
H       -1.374570    3.620779    0.000275
N        0.417507    0.825715    0.000312
S        0.381271   -2.081263    0.000131
Ni       1.898676   -0.475500    0.000340
H        2.858302   -1.592410    0.000434
C        3.442466    0.785784   -0.687559
C        3.443546    0.785958    0.685829
H        2.938569    1.564698   -1.253175
H        4.096314    0.127584   -1.250639
H        2.940485    1.565088    1.251895
H        4.098216    0.127976    1.248202

25
Ni-M-c_167, G=-1047.904065 a.u.
C       -2.330724   -1.894162    0.000034
C       -1.085297   -1.275643    0.000003
C       -1.047511    0.151570   -0.000009
C       -2.260822    0.911008    0.000007
C       -3.505908    0.233043    0.000038
C       -3.527050   -1.145872    0.000052
H       -2.377509   -2.979144    0.000043
C       -2.152629    2.322282   -0.000011
H       -4.425415    0.811427    0.000050
H       -4.477391   -1.673056    0.000075
C       -0.909994    2.915217   -0.000041
C        0.232754    2.092055   -0.000053
H       -3.058184    2.924183    0.000000
H       -0.792779    3.993845   -0.000055
H        1.220421    2.542641   -0.000073
N        0.181468    0.765986   -0.000039
S        0.420794   -2.191477   -0.000015
Ni       1.779933   -0.485170   -0.000074
H        2.780186   -1.554085   -0.000122
C        3.280173    0.818670   -0.687739
C        3.280005    0.818582    0.688051
H        2.776168    1.594300   -1.258682
H        3.949922    0.175952   -1.249889
H        2.775862    1.594138    1.258974
H        3.949618    0.175789    1.250277

29
Ni-M-c_168, G=-1087.519956 a.u.
C        3.624890    1.013751   -0.128079
C        2.337621    1.544040   -0.248554
C        1.113731    0.870857   -0.198489
C        4.043512   -0.313187    0.038571
C        0.896041   -0.499037   -0.045557
C        3.271464   -1.469888    0.127891
C        1.878352   -1.583234    0.088984
H        4.425802    1.746682   -0.188808
H        2.288257    2.617554   -0.411260
H        5.118732   -0.459163    0.096215
H        3.817702   -2.403497    0.244944
C       -0.219007   -2.375395    0.127020
H       -1.091030   -3.015878    0.176437
C        1.111110   -2.763309    0.192993
H        1.487824   -3.770427    0.308016
N       -0.361153   -1.024627   -0.012806
S       -0.403321    1.831380   -0.461240
C       -0.441114    2.929664    1.015432
H       -1.380342    3.482177    0.947046
H       -0.413912    2.345067    1.935409
H        0.397958    3.625852    0.967101
Ni      -1.896131    0.206197   -0.115583
H       -2.901797    1.275355   -0.175012
C       -3.468482   -1.141720   -0.621848
C       -3.418597   -1.014010    0.741244
H       -2.959015   -1.952691   -1.136468
H       -4.153839   -0.545992   -1.217243
H       -2.872444   -1.722136    1.359139
H       -4.068141   -0.317294    1.262629

29
Ni-M-c_169, G=-1087.556113 a.u.
C       -2.329712   -1.780180   -0.279408
C       -1.127796   -1.103229   -0.212548
C       -1.097850    0.307143   -0.050695
C       -2.336837    1.011129    0.057767
C       -3.556125    0.285243    0.010929
C       -3.552841   -1.081807   -0.151921
H       -2.341175   -2.854748   -0.436891
C       -2.288525    2.419377    0.205603
H       -4.492110    0.829272    0.097211
H       -4.486834   -1.632214   -0.196968
C       -1.069965    3.058585    0.236352
C        0.103246    2.288811    0.125091
H       -3.215756    2.979143    0.290596
H       -0.993260    4.134685    0.344381
H        1.069091    2.782478    0.149861
N        0.111945    0.965912   -0.011187
S        0.441105   -1.953421   -0.427080
C        0.595717   -2.908169    1.142176
H       -0.189759   -3.665577    1.166584
H        1.573753   -3.392320    1.109020
H        0.526883   -2.249930    2.008733
Ni       1.764674   -0.186906   -0.143154
H        2.834256   -1.183546   -0.223569
C        3.266358    1.239486   -0.675899
C        3.251808    1.105910    0.686785
H        2.721690    2.033746   -1.180853
H        3.958811    0.669604   -1.288351
H        2.699807    1.791622    1.324778
H        3.937563    0.430710    1.189977

23
Ni-M-c_170, G=-1071.159379 a.u.
C        2.669090   -1.441189   -0.000062
C        1.352831   -1.024849   -0.000062
C        1.004517    0.316703   -0.000035
C        2.010635    1.326135    0.000009
C        3.358264    0.919164    0.000003
C        3.668911   -0.438942   -0.000037
H        4.158680    1.654685    0.000035
H        4.709368   -0.751292   -0.000043
C       -0.061837    2.216350    0.000072
H       -0.912912    2.888476    0.000095
N       -0.255704    0.848903    0.000005
C        1.277503    2.558331    0.000074
H        1.683206    3.561543    0.000118
H        2.931952   -2.493419   -0.000077
Cl      -0.064087   -2.129826   -0.000042
Ni      -1.690137   -0.447322    0.000182
H       -2.692502   -1.536710    0.000318
C       -3.189645    0.787169    0.691092
C       -3.189200    0.787132   -0.691658
H       -2.663484    1.554856    1.250723
H       -3.877791    0.160484    1.249606
H       -2.662677    1.554736   -1.251059
H       -3.877007    0.160367   -1.250505

23
Ni-M-c_171, G=-710.786218 a.u.
C        2.474280   -1.668074   -0.000026
C        1.203555   -1.148722    0.000001
C        0.950465    0.207234    0.000023
C        2.009462    1.151232   -0.000000
C        3.328550    0.647327   -0.000027
C        3.540876   -0.729237   -0.000039
H        4.181066    1.321553   -0.000041
H        4.557553   -1.111656   -0.000061
C       -0.018820    2.152745    0.000044
H       -0.832671    2.869630    0.000067
N       -0.284358    0.799108    0.000064
C        1.340351    2.420880    0.000011
H        1.796355    3.402292    0.000003
H        2.654166   -2.737231   -0.000042
F        0.028692   -1.929735    0.000005
Ni      -1.622794   -0.594434    0.000063
H       -2.527917   -1.761594    0.000160
C       -3.204387    0.497758    0.693473
C       -3.204169    0.497674   -0.693747
H       -2.744529    1.308850    1.250386
H       -3.845357   -0.177663    1.251194
H       -2.744139    1.308707   -1.250604
H       -3.844986   -0.177793   -1.251589

31
Ni-M-c_172, G=-745.469177 a.u.
C        1.948724    1.910377    0.115883
C        0.901966    0.999173    0.018681
C        1.207494   -0.352734   -0.018731
C        2.529829   -0.865861    0.034624
C        3.578728    0.067816    0.137584
C        3.277372    1.428668    0.179766
H        1.766450    2.981370    0.143092
H        4.614835   -0.258437    0.187652
H        4.086414    2.149713    0.262611
C        1.008116   -2.533146   -0.113264
H        0.497539   -3.485181   -0.174878
C       -0.984612    2.204271    0.982459
H       -2.061784    2.376772    0.888912
H       -0.774080    1.740851    1.949126
H       -0.479098    3.178418    0.939672
N        0.281165   -1.360343   -0.109282
N       -0.532862    1.302557   -0.097826
C       -0.797804    1.919970   -1.421803
H       -1.866910    2.123461   -1.532747
H       -0.249723    2.864787   -1.536102
H       -0.479953    1.229294   -2.205892
C        2.367312   -2.291054   -0.031595
H        3.147569   -3.040985   -0.019458
Ni      -1.457033   -0.723901   -0.024597
H       -1.859131   -2.120948   -0.063158
C       -3.266416   -0.344880    0.923280
C       -3.427361   -0.167275   -0.432774
H       -3.095482    0.499348    1.585766
H       -3.526379   -1.281173    1.406507
H       -3.404492    0.825074   -0.873711
H       -3.817050   -0.960590   -1.063586

25
Ni-M-c_173, G=-724.898512 a.u.
C        3.348591   -1.394621   -0.000586
C        2.055896   -1.876565   -0.000237
C        0.832369   -1.141438    0.000172
C        3.861976   -0.070547   -0.000641
C        0.773271    0.280589    0.000284
C        3.173507    1.125806   -0.000365
C        1.774598    1.306493    0.000045
H        4.116416   -2.166891   -0.000859
H        1.919438   -2.954890   -0.000265
H        4.947073    0.001189   -0.000947
H        3.773602    2.034562   -0.000481
C       -0.300992    2.182962    0.000660
H       -1.158345    2.846582    0.000906
C        1.042679    2.527551    0.000304
H        1.458167    3.526994    0.000235
O       -0.292770   -1.781398    0.000434
N       -0.469244    0.827119    0.000659
Ni      -1.809151   -0.640256    0.000969
H       -2.661198   -1.836725    0.001474
C       -3.447328    0.442373    0.686331
C       -3.445809    0.440589   -0.690381
H       -3.012929    1.264548    1.248167
H       -4.052124   -0.261922    1.248474
H       -3.010102    1.261139   -1.253584
H       -4.049454   -0.265225   -1.251847

27
Ni-M-c_174, G=-726.049627 a.u.
C       -2.464602    1.430180    0.000123
C       -1.175211    0.931568   -0.000018
C       -0.958171   -0.438583   -0.000118
C       -2.008857   -1.385614   -0.000018
C       -3.329639   -0.883830    0.000123
C       -3.533394    0.492251    0.000183
H       -4.184321   -1.555592    0.000187
H       -4.548764    0.879408    0.000292
C        0.023850   -2.378487   -0.000214
H        0.841258   -3.091622   -0.000313
N        0.278387   -1.022933   -0.000265
O        0.040430    1.641281   -0.000038
C       -1.334987   -2.653057   -0.000085
H       -1.786232   -3.636869   -0.000061
C       -0.010882    3.073492   -0.000100
H        1.021217    3.416621   -0.000165
H       -0.531775    3.424772   -0.896833
H       -0.531690    3.424854    0.896651
H       -2.675636    2.494024    0.000201
Ni       1.613712    0.377504   -0.000092
H        2.541355    1.536705   -0.000039
C        3.175213   -0.768368    0.692018
C        3.175706   -0.768223   -0.691335
H        2.694738   -1.566299    1.249937
H        3.826551   -0.103962    1.250899
H        2.695614   -1.566094   -1.249676
H        3.827440   -0.103770   -1.249694

27
Ni-M-c_175, G=-726.030712 a.u.
C        2.533498   -0.657518   -0.000004
C        1.217861   -0.235566   -0.000029
C        0.697532    1.061438   -0.000011
C        1.718416    2.042110   -0.000096
C        3.079855    1.668640   -0.000130
C        3.526161    0.346167   -0.000081
H        1.460065    3.095946   -0.000106
H        3.820048    2.465545   -0.000180
H        4.584526    0.107813   -0.000085
C       -1.205739    2.507115    0.000340
H       -2.300514    2.478405    0.000867
H       -0.896495    3.085946    0.887112
H       -0.897234    3.085982   -0.886671
C        1.142723   -2.453060    0.000171
H        0.604402   -3.386819    0.000241
N       -0.665025    1.165721    0.000172
O        0.344491   -1.309078    0.000025
C        2.452848   -2.110365    0.000123
H        3.277033   -2.811047    0.000192
Ni      -1.517798   -0.590387   -0.000115
H       -2.043763   -1.982583   -0.000196
C       -3.358723   -0.028513    0.693182
C       -3.358562   -0.027998   -0.693314
H       -3.188876    0.885520    1.253885
H       -3.754270   -0.871701    1.250252
H       -3.188659    0.886496   -1.253255
H       -3.753886   -0.870792   -1.251141

31
Ni-M-c_176, G=-1032.102384 a.u.
C        2.233728    1.797670   -0.000103
C        1.113670    0.961959   -0.000009
C        1.323347   -0.422084    0.000032
C        2.622342   -1.008515   -0.000023
C        3.729293   -0.143116   -0.000119
C        3.526913    1.238518   -0.000158
H        2.118945    2.879315   -0.000137
H        4.741876   -0.540381   -0.000164
H        4.387475    1.902583   -0.000234
C        1.028142   -2.601968    0.000122
H        0.471525   -3.529119    0.000187
C       -0.945078    2.478886    1.442808
H       -1.994513    2.792907    1.472609
H       -0.715216    1.942125    2.367854
H       -0.312959    3.371489    1.387389
N        0.347664   -1.398302    0.000127
C       -0.945298    2.478762   -1.442687
H       -1.994754    2.792722   -1.472383
H       -0.313220    3.371404   -1.387421
H       -0.715521    1.941937   -2.367718
C        2.396318   -2.424120    0.000039
H        3.143083   -3.207480    0.000028
P       -0.652090    1.353750    0.000086
Ni      -1.463552   -0.926376    0.000045
H       -1.730883   -2.374594   -0.000019
C       -3.426539   -0.632257    0.687323
C       -3.426377   -0.632326   -0.687671
H       -3.415068    0.296510    1.250993
H       -3.655953   -1.531870    1.249325
H       -3.414724    0.296381   -1.251442
H       -3.655685   -1.531992   -1.249630

25
Ni-M-c_177, G=-1047.878438 a.u.
C       -3.576909   -1.137724   -0.000312
C       -2.311384   -1.701051   -0.000192
C       -1.041190   -1.072508    0.000021
C       -3.989572    0.213100   -0.000257
C       -0.847788    0.328620    0.000137
C       -3.203094    1.349993   -0.000077
C       -1.798866    1.422782    0.000094
H       -4.392156   -1.859328   -0.000468
H       -2.277731   -2.787759   -0.000264
H       -5.065236    0.372864   -0.000375
H       -3.726474    2.304862   -0.000069
C        0.312040    2.186837    0.000373
H        1.200896    2.806763    0.000507
C       -1.009654    2.602052    0.000254
H       -1.374572    3.620779    0.000277
N        0.417506    0.825716    0.000315
S        0.381272   -2.081263    0.000131
Ni       1.898675   -0.475499    0.000343
H        2.858301   -1.592410    0.000438
C        3.442462    0.785781   -0.687566
C        3.443551    0.785958    0.685822
H        2.938563    1.564695   -1.253181
H        4.096306    0.127580   -1.250648
H        2.940496    1.565091    1.251889
H        4.098224    0.127976    1.248191

27
Ni-M-c_178, G=-1049.047931 a.u.
C        2.656104    1.278650   -0.295994
C        1.329320    0.865395   -0.228732
C        1.038692   -0.484604   -0.034221
C        2.059405   -1.468065    0.114813
C        3.396801   -1.035016    0.063984
C        3.677996    0.317128   -0.136470
H        4.214205   -1.743909    0.173745
H        4.713020    0.645344   -0.180409
C        0.003905   -2.386118    0.225615
H       -0.834990   -3.068255    0.312545
N       -0.212660   -1.037216    0.032210
C        1.349929   -2.701544    0.284702
H        1.771407   -3.687661    0.430642
H        2.908788    2.320941   -0.469448
S       -0.128273    1.888898   -0.455861
C       -0.212326    2.818669    1.129958
H       -1.155540    3.368965    1.131342
H       -0.174032    2.130507    1.975662
H        0.626547    3.516499    1.170969
Ni      -1.667405    0.226311   -0.148644
H       -2.672170    1.316522   -0.263706
C       -3.168738   -1.151628   -0.670542
C       -3.168385   -0.983619    0.692879
H       -2.613930   -1.960218   -1.137262
H       -3.854580   -0.597896   -1.304068
H       -2.617602   -1.657812    1.341897
H       -3.859015   -0.297083    1.172466

31
Ni-M-c_179, G=-765.701969 a.u.
C        2.567110   -0.798663   -0.058444
C        1.265686   -0.316332    0.042553
C        0.865904    1.002599   -0.003988
C        1.894122    1.935248   -0.160003
C        3.230328    1.499636   -0.267518
C        3.588143    0.151095   -0.218581
H        1.679466    2.998189   -0.201935
H        4.007012    2.247063   -0.393540
H        4.627366   -0.147607   -0.307155
C       -1.059240    2.212978   -0.881723
H       -2.137521    2.346606   -0.763241
H       -0.584345    3.195526   -0.782457
H       -0.845215    1.813606   -1.875395
C        1.135114   -2.538369    0.165341
H        0.566021   -3.448241    0.266535
N       -0.568137    1.262932    0.152243
C       -0.818130    1.822026    1.517518
H       -0.280123    2.767059    1.655324
H       -1.886786    2.005337    1.648610
H       -0.478451    1.108375    2.271652
O        0.367755   -1.356102    0.185159
C        2.444699   -2.244162    0.027446
H        3.244746   -2.970603   -0.010568
Ni      -1.476437   -0.695802    0.032868
H       -1.932761   -2.078857    0.043369
C       -3.476751   -0.182458    0.301194
C       -3.254908   -0.416851   -1.038366
H       -3.479073    0.828439    0.699479
H       -3.887389   -0.955391    0.945318
H       -3.045543    0.398211   -1.726841
H       -3.484692   -1.377428   -1.489007

25
Ni-M-c_180, G=-745.117631 a.u.
C        3.307166   -1.524672    0.000022
C        1.991269   -1.925643   -0.000003
C        0.802695   -1.124840   -0.000023
C        3.900429   -0.226410    0.000032
C        0.873590    0.298981   -0.000011
C        3.291622    1.004272    0.000025
C        1.891758    1.249791    0.000007
H        4.026685   -2.340059    0.000032
H        1.786925   -2.992878   -0.000010
H        4.986930   -0.221255    0.000048
H        3.932494    1.881761    0.000036
C       -0.101672    2.294591   -0.000007
H       -0.973530    2.930775   -0.000012
C        1.229244    2.532764    0.000007
H        1.706792    3.502773    0.000016
O       -0.344995   -1.691246   -0.000055
O       -0.348212    0.936677   -0.000018
Ni      -1.890744   -0.615786   -0.000020
H       -2.686870   -1.807470   -0.000205
C       -3.566432    0.414127    0.687898
C       -3.566325    0.414413   -0.687782
H       -3.157560    1.247911    1.256075
H       -4.149102   -0.308063    1.252732
H       -3.157383    1.248396   -1.255615
H       -4.148942   -0.307568   -1.252939

23
Ni-M-c_181, G=-706.647160 a.u.
C        0.296787    2.298188    0.000120
C        1.649664    2.368402    0.000034
C        2.155833    1.007612   -0.000028
C        1.018154    0.210515    0.000031
C        3.402766    0.353981   -0.000120
C        0.944715   -1.182777    0.000009
C        2.204679   -1.807807   -0.000082
C        3.388671   -1.042414   -0.000144
H        4.336919    0.906136   -0.000173
H       -0.484080    3.043039    0.000185
H        2.226788    3.283429    0.000012
H        4.337440   -1.573338   -0.000214
O       -0.136659    0.976343    0.000132
O       -0.236084   -1.795115    0.000075
H        2.249045   -2.892570   -0.000100
Ni      -1.645293   -0.609323    0.000212
H       -2.504670   -1.762321    0.000317
C       -3.196679    0.569072    0.689270
C       -3.196481    0.568621   -0.690070
H       -2.705265    1.358079    1.253887
H       -3.855052   -0.083924    1.254000
H       -2.704895    1.357145   -1.255212
H       -3.854742   -0.084816   -1.254419

23
Ni-M-c_182, G=-1091.384881 a.u.
C        0.725784    2.406210    0.000004
C        2.068984    2.315408   -0.000004
C        2.419264    0.905947   -0.000002
C        1.203203    0.223556    0.000007
C        3.598841    0.145856   -0.000009
C        1.089907   -1.151105    0.000007
C        2.252737   -1.910036    0.000000
C        3.494954   -1.245238   -0.000007
H        4.571843    0.625489   -0.000016
H        0.016314    3.217494    0.000006
H        2.750533    3.154982   -0.000012
H        4.398052   -1.846686   -0.000011
O        0.143808    1.114268    0.000014
H        2.204591   -2.993367    0.000000
Cl      -0.542402   -1.834026    0.000013
Ni      -1.690646    0.408357   -0.000003
H       -2.224255    1.743614   -0.000151
C       -3.565139   -0.192337   -0.689517
C       -3.565156   -0.192245    0.689511
H       -3.351730   -1.097399   -1.255258
H       -3.972680    0.643573   -1.251636
H       -3.351768   -1.097234    1.255378
H       -3.972711    0.643741    1.251508

23
Ni-M-c_183, G=-731.018376 a.u.
C        0.806290    2.359396   -0.000035
C        2.138154    2.149119   -0.000039
C        2.367627    0.712755   -0.000008
C        1.095518    0.152481    0.000016
C        3.460761   -0.171183   -0.000009
C        0.847374   -1.199304    0.000026
C        1.903960   -2.085798    0.000026
C        3.209569   -1.544453    0.000010
H        4.480266    0.198931   -0.000027
H        0.171747    3.230829   -0.000049
H        2.888208    2.928187   -0.000066
H        4.046633   -2.234626    0.000010
O        0.113231    1.123619   -0.000002
H        1.734877   -3.156807    0.000036
F       -0.493914   -1.561334    0.000023
Ni      -1.680625    0.318656    0.000036
H       -2.349942    1.586229    0.000137
C       -3.437558   -0.528022   -0.690069
C       -3.437758   -0.527812    0.689926
H       -3.078087   -1.389771   -1.251018
H       -3.970865    0.231922   -1.254916
H       -3.078420   -1.389495    1.251056
H       -3.971162    0.232211    1.254573

27
Ni-M-c_184, G=-746.285922 a.u.
C        1.016614   -2.487219   -0.000027
C        2.336584   -2.208834    0.000025
C        2.489782   -0.762742    0.000039
C        1.193874   -0.267473   -0.000009
C        3.536671    0.176159    0.000083
C        0.831597    1.065034   -0.000037
C        1.866147    1.993681    0.000007
C        3.201349    1.528649    0.000070
H        4.575267   -0.135949    0.000127
H        0.428497   -3.390528   -0.000053
H        3.126287   -2.947545    0.000050
H        3.994853    2.268857    0.000104
O        0.265105   -1.291066   -0.000040
O       -0.543645    1.282308   -0.000126
H        1.671553    3.059771   -0.000010
C       -0.992508    2.655735   -0.000066
H       -0.633015    3.162292    0.899388
H       -0.632943    3.162389   -0.899436
H       -2.081216    2.626988   -0.000118
Ni      -1.564158   -0.583252   -0.000100
H       -2.102645   -1.919091   -0.000141
C       -3.424827    0.013597    0.690119
C       -3.425089    0.013598   -0.689665
H       -3.213980    0.916556    1.259719
H       -3.837072   -0.820153    1.251520
H       -3.214468    0.916568   -1.259328
H       -3.837541   -0.820143   -1.250927

29
Ni-M-c_185, G=-1051.115952 a.u.
C       -3.541829    1.103016    0.294778
C       -2.259521    1.586018    0.145807
C       -1.032461    0.893987   -0.100777
C       -4.054870   -0.226425    0.234699
C       -0.998719   -0.526200   -0.118590
C       -3.366646   -1.400475    0.067394
C       -1.957586   -1.543412   -0.071760
H       -4.296400    1.866180    0.470481
H       -2.169583    2.666378    0.211036
H       -5.132394   -0.311459    0.345966
H       -3.940907   -2.323063    0.062498
C        0.076097   -2.484708   -0.231100
H        0.977534   -3.072746   -0.305390
C       -1.237234   -2.789188   -0.157157
H       -1.668045   -3.780736   -0.155384
O        0.252798   -1.115517   -0.203858
P        0.483530    1.716060   -0.523115
C        0.406167    3.438208    0.152443
H        1.383881    3.891908   -0.031544
H       -0.343015    4.036780   -0.373967
H        0.210418    3.456784    1.228449
Ni       1.952933    0.184063    0.022462
H        2.808511    1.327572    0.235901
C        3.327959   -1.115724    1.028966
C        3.639639   -1.111044   -0.303030
H        2.710878   -1.897845    1.467036
H        3.828704   -0.452531    1.728589
H        3.276760   -1.884210   -0.978045
H        4.390228   -0.437871   -0.707023

31
Ni-M-c_186, G=-1052.356786 a.u.
C        2.216236   -1.554752    0.000004
C        1.169819   -0.630462   -0.000008
C        1.302958    0.751910    0.000005
C        2.622642    1.227876    0.000027
C        3.707761    0.333796    0.000038
C        3.525583   -1.050508    0.000027
H        2.817950    2.296258    0.000036
H        4.716013    0.735549    0.000055
H        4.381183   -1.718244    0.000037
C       -0.265819    2.785873   -1.464273
H       -1.194774    3.363651   -1.478993
H        0.584459    3.474308   -1.427779
H       -0.207977    2.191754   -2.380190
C        0.253438   -2.659457   -0.000033
H       -0.598772   -3.320492   -0.000050
C       -0.265906    2.785826    1.464279
H        0.584358    3.474283    1.427844
H       -1.194875    3.363582    1.478976
H       -0.208089    2.191680    2.380179
O       -0.051299   -1.290198   -0.000033
C        1.587445   -2.860846   -0.000013
H        2.077744   -3.824520   -0.000010
P       -0.267996    1.677068   -0.000015
Ni      -1.706123   -0.009730   -0.000023
H       -2.660787    1.079809   -0.000009
C       -3.237144   -1.402863   -0.681494
C       -3.237126   -1.402803    0.681584
H       -2.671029   -2.135948   -1.252668
H       -3.915976   -0.769740   -1.246002
H       -2.671012   -2.135838    1.252822
H       -3.915950   -0.769621    1.246035

25
Ni-M-c_187, G=-1068.090338 a.u.
C       -3.564509   -1.219921   -0.000001
C       -2.285110   -1.737585    0.000002
C       -1.021211   -1.073304    0.000004
C       -4.027612    0.124024   -0.000003
C       -0.938491    0.338260    0.000001
C       -3.289171    1.283407   -0.000002
C       -1.874701    1.383380    0.000000
H       -4.353414   -1.968187   -0.000001
H       -2.213529   -2.822036    0.000004
H       -5.107715    0.242461   -0.000006
H       -3.832939    2.224231   -0.000004
C        0.191433    2.263732    0.000003
H        1.111655    2.827043    0.000006
C       -1.114019    2.607797    0.000002
H       -1.514266    3.612119    0.000002
O        0.327907    0.890048    0.000001
S        0.402244   -2.042788    0.000015
Ni       1.950131   -0.470288   -0.000023
H        2.861168   -1.583396    0.000008
C        3.538831    0.759644   -0.685557
C        3.538802    0.759633    0.685601
H        3.059183    1.551959   -1.257352
H        4.171241    0.080904   -1.250578
H        3.059135    1.551923    1.257412
H        4.171199    0.080875    1.250615

23
Ni-M-c_188, G=-1029.625374 a.u.
C       -0.809795    2.378765    0.000050
C       -2.154629    2.247307    0.000019
C       -2.456589    0.826787   -0.000022
C       -1.220633    0.186542   -0.000010
C       -3.601981    0.013109   -0.000059
C       -0.965929   -1.176717   -0.000024
C       -2.130632   -1.962238   -0.000062
C       -3.407968   -1.369809   -0.000080
H       -4.600372    0.438873   -0.000068
H       -0.128950    3.214061    0.000079
H       -2.861164    3.066216    0.000019
H       -4.277293   -2.022114   -0.000106
O       -0.195283    1.124330    0.000026
H       -2.038692   -3.044021   -0.000071
S        0.711436   -1.720558    0.000019
Ni       1.642661    0.410660    0.000148
H        2.177957    1.810345    0.000342
C        3.500220   -0.197915    0.690654
C        3.500199   -0.197028   -0.691110
H        3.315336   -1.110710    1.248602
H        3.884674    0.649214    1.250050
H        3.315242   -1.109425   -1.249687
H        3.884454    0.650552   -1.249956

27
Ni-M-c_189, G=-1069.275448 a.u.
C       -0.899067   -2.481198    0.395992
C       -2.236625   -2.343562    0.312768
C       -2.519001   -0.943064    0.053937
C       -1.277021   -0.312073    0.002936
C       -3.657685   -0.147086   -0.144502
C       -1.066068    1.035301   -0.232371
C       -2.210156    1.811619   -0.442523
C       -3.483899    1.216549   -0.388709
H       -4.652740   -0.579036   -0.116501
H       -0.227542   -3.306366    0.568538
H       -2.954474   -3.144980    0.420999
H       -4.356129    1.841102   -0.552432
O       -0.262546   -1.233350    0.211960
H       -2.115301    2.872254   -0.652822
S        0.623878    1.622513   -0.293007
C        0.816243    2.395118    1.369842
H        1.844957    2.758137    1.435591
H        0.134331    3.244060    1.442520
H        0.615279    1.673910    2.163663
Ni       1.593167   -0.623379   -0.039372
H        2.046385   -1.996564    0.124835
C        3.401992   -0.336927   -1.060740
C        3.593951   -0.098773    0.282423
H        3.188557    0.474811   -1.752390
H        3.649186   -1.298679   -1.500935
H        3.557315    0.911090    0.683953
H        4.003831   -0.863985    0.935511

29
Ni-M-c_190, G=-760.733297 a.u.
C        0.000857    2.753460    0.000050
C       -1.346135    2.893769    0.000069
C       -0.936127    0.663067    0.000016
H       -1.958982    3.782348    0.000097
N       -1.894722    1.612298    0.000056
N        0.236364    1.381953    0.000020
C       -3.338968    1.375091   -0.000137
H       -3.788314    1.820630    0.891297
H       -3.787724    1.817931   -0.893223
H       -3.525095    0.303574    0.001458
H        0.781146    3.496891    0.000084
C        1.466249    0.693073    0.000009
C        2.701699    1.330177    0.000058
N        1.332013   -0.650694   -0.000058
C        3.848602    0.536742    0.000035
H        2.773873    2.411016    0.000116
C        2.449079   -1.407972   -0.000079
C        3.723228   -0.851803   -0.000036
H        4.827953    1.004629    0.000072
H        2.290919   -2.477893   -0.000134
H        4.592410   -1.499480   -0.000057
Ni      -0.505624   -1.308291   -0.000073
H        0.032483   -2.680941   -0.000173
C       -2.304851   -2.217625    0.684929
C       -2.305187   -2.217285   -0.684626
H       -2.802778   -1.441659    1.259514
H       -1.970339   -3.086753    1.242567
H       -2.803446   -1.441074   -1.258580
H       -1.970912   -3.086140   -1.242836

31
Ni-M-c_191, G=-836.944254 a.u.
C        0.931356    2.224514    0.000016
C       -0.212167    2.983843    0.000044
C       -0.898955    0.804002    0.000026
H       -0.347949    4.054219    0.000076
N       -1.288911    2.102209    0.000063
N        0.463034    0.906746    0.000003
C       -2.680140    2.558142   -0.000140
H       -2.874263    3.159347    0.891887
H       -2.874516    3.157990   -0.893032
H       -3.335477    1.688922    0.000652
C        1.291500   -0.196613    0.000000
C        2.680764   -0.003277    0.000013
N        0.658725   -1.381970   -0.000027
C        3.453786   -1.179506    0.000003
C        1.425058   -2.489324   -0.000038
C        2.821298   -2.418890   -0.000020
H        4.537946   -1.113379    0.000013
H        0.897880   -3.434483   -0.000062
H        3.397391   -3.337305   -0.000028
C        3.189468    1.356405    0.000029
H        4.264869    1.502010    0.000039
C        2.352073    2.429930    0.000031
H        2.737682    3.443269    0.000042
Ni      -1.305869   -1.205432   -0.000058
H       -1.371627   -2.675894   -0.000158
C       -3.315316   -1.279603    0.685216
C       -3.315456   -1.279462   -0.684956
H       -3.435653   -0.363558    1.256671
H       -3.382661   -2.207961    1.243841
H       -3.435935   -0.363272   -1.256145
H       -3.382896   -2.207685   -1.243794

27
Ni-M-c_192, G=-722.211610 a.u.
C        0.117873    2.753869   -0.008000
C        1.634682    0.728290   -0.001447
C        2.950588    1.147614   -0.003630
C       -1.239836    2.862891   -0.014356
C       -0.740227    0.645654   -0.008628
H       -1.878458    3.732823   -0.020020
N       -1.744365    1.569309   -0.018574
N        0.395281    1.401725   -0.005298
C       -3.166074    1.263433    0.031477
H       -3.556006    1.372316    1.049677
H       -3.712974    1.939289   -0.632048
H       -3.325046    0.239298   -0.303744
C        2.817909   -1.112627    0.012732
H        3.001265   -2.177179    0.020686
C        3.715218   -0.056732    0.005736
H        4.795188   -0.129554    0.007101
H        0.889980    3.506706   -0.013029
H        3.322486    2.164092   -0.010984
N        1.530101   -0.632080    0.008494
Ni      -0.213403   -1.336515    0.006091
H        0.419160   -2.674532    0.025722
C       -1.987354   -2.229325    0.669970
C       -1.939973   -2.284151   -0.702657
H       -2.532375   -1.448346    1.191259
H       -1.665798   -3.072079    1.273347
H       -2.439754   -1.544576   -1.322074
H       -1.586327   -3.172005   -1.215956

29
Ni-M-c_193, G=-798.416866 a.u.
C        1.549581    1.811458    0.000121
C        1.248230   -0.574583   -0.000026
C        2.610473   -0.841345    0.000089
C        3.477715    0.299053    0.000248
C        2.968432    1.585143    0.000263
C        0.634683    2.853984    0.000051
C       -0.602511    0.916265   -0.000139
H        4.556925    0.167537    0.000350
H        3.634304    2.441081    0.000372
H        0.776413    3.923140    0.000093
N       -0.636545    2.282208   -0.000109
N        0.734458    0.682946    0.000000
C       -1.859904    3.070185   -0.000318
H       -1.906609    3.704730    0.890636
H       -1.906567    3.704349   -0.891547
H       -2.712647    2.391042   -0.000187
C        1.327134   -2.717484   -0.000202
H        0.947247   -3.729602   -0.000326
C        2.643968   -2.285434   -0.000026
H        3.519761   -2.921073    0.000016
N        0.440886   -1.639834   -0.000197
Ni      -1.399704   -1.076170   -0.000304
H       -1.730804   -2.509188   -0.000531
C       -3.333131   -0.693991    0.688450
C       -3.333822   -0.693414   -0.687057
H       -3.240797    0.227034    1.255903
H       -3.629436   -1.575831    1.247564
H       -3.242085    0.228073   -1.253849
H       -3.630675   -1.574809   -1.246583

26
Ni-M-c_194, G=-705.024873 a.u.
C       -0.222598    1.477720    0.000045
C       -0.073076    2.873550   -0.000028
C        1.310494    3.117394    0.000029
C        1.937458    1.862777    0.000134
N        1.016429    0.871027    0.000149
H       -0.864398    3.612895   -0.000109
H        1.803208    4.081286   -0.000000
H        2.999884    1.645508    0.000198
C       -1.349814    0.597739    0.000014
C       -2.702054    0.998654   -0.000101
N       -1.034466   -0.739298    0.000096
C       -3.702299    0.043406   -0.000136
H       -2.936404    2.057739   -0.000161
C       -2.019445   -1.659430    0.000065
C       -3.362864   -1.318750   -0.000055
H       -4.745384    0.348456   -0.000226
H       -1.693250   -2.691968    0.000140
H       -4.120062   -2.094852   -0.000080
Ni       0.878423   -1.068516    0.000151
H        0.631025   -2.530845    0.000141
C        2.825080   -1.457429   -0.686479
C        2.825395   -1.458081    0.685786
H        3.084394   -0.565104   -1.248409
H        2.744072   -2.382352   -1.248573
H        3.084987   -0.566229    1.248342
H        2.744676   -2.383473    1.247142

26
Ni-M-c_195, G=-725.253577 a.u.
C        2.607851   -1.463667   -0.000027
C        3.588903   -0.528922    0.000029
C        2.955048    0.757851    0.000055
C        1.608269    0.547502    0.000014
O        1.377701   -0.826241   -0.000032
H        2.572896   -2.540881   -0.000064
H        4.651886   -0.723774    0.000048
H        3.454437    1.716548    0.000095
C        0.400258    1.347440    0.000001
C        0.422511    2.747397    0.000034
N       -0.769965    0.651414   -0.000040
C       -0.781387    3.441892    0.000023
H        1.370332    3.274251    0.000065
C       -1.926165    1.338938   -0.000051
C       -1.982212    2.726791   -0.000020
H       -0.784688    4.527335    0.000047
H       -2.837958    0.750298   -0.000089
H       -2.942163    3.230618   -0.000031
Ni      -0.508397   -1.363246   -0.000064
H       -0.137869   -2.773884   -0.000076
C       -2.356478   -2.036616    0.689084
C       -2.356599   -2.036606   -0.688841
H       -2.753498   -1.199914    1.259231
H       -2.158043   -2.945967    1.248584
H       -2.753791   -1.199833   -1.258766
H       -2.158274   -2.945872   -1.248521

28
Ni-M-c_196, G=-801.439527 a.u.
C        3.440669   -0.726527    0.000070
C        2.171002   -1.328344    0.000027
C        0.955269   -0.635157   -0.000038
C        3.746963    0.637732    0.000063
C        0.617042    0.702297   -0.000037
C        2.913556    1.771182    0.000030
C        1.517242    1.839391   -0.000007
H        4.290336   -1.404734    0.000114
H        4.810383    0.860985    0.000094
H        3.433286    2.727024    0.000042
O       -0.097013   -1.522158   -0.000063
N       -0.676945    1.088992   -0.000052
C       -0.646561    2.465976   -0.000040
H       -1.569249    3.033320   -0.000051
C        0.455939   -2.808707   -0.000007
C        1.802037   -2.734526    0.000042
H        2.481214   -3.575787    0.000094
H       -0.261547   -3.613811   -0.000015
C        0.645999    2.964254   -0.000010
H        0.935185    4.006064    0.000006
Ni      -1.888629   -0.510949   -0.000138
H       -2.627311   -1.772042   -0.000188
C       -3.652255    0.344891    0.690308
C       -3.652421    0.345201   -0.689808
H       -3.314966    1.211087    1.253911
H       -4.176094   -0.424580    1.249513
H       -3.315270    1.211487   -1.253359
H       -4.176516   -0.424111   -1.248994

24
Ni-M-c_197, G=-686.743740 a.u.
C        2.241000   -1.764053   -0.000000
C        3.383145   -1.038237   -0.000023
C        3.022765    0.354521   -0.000036
C        1.658711    0.427892   -0.000018
O        1.161627   -0.885588    0.000002
H        1.985435   -2.809869    0.000018
H        4.386323   -1.442038   -0.000030
H        3.698258    1.197432   -0.000059
C        0.607290    1.400134   -0.000016
C        0.591260    2.795848    0.000037
N       -0.688119    0.911227   -0.000017
C       -0.769786    3.173125    0.000053
H        1.453312    3.450713    0.000054
C       -1.514239    1.994905    0.000025
H       -1.163632    4.181514    0.000085
H       -2.592009    1.878500    0.000013
Ni      -0.804375   -1.017983    0.000043
H       -0.745984   -2.503749    0.000077
C       -2.743044   -1.174372    0.690012
C       -2.742956   -1.173993   -0.690183
H       -2.895336   -0.256118    1.249476
H       -2.794980   -2.103260    1.249118
H       -2.895148   -0.255483   -1.249252
H       -2.794805   -2.102634   -1.249711

30
Ni-M-s_001, G=-777.906293 a.u.
C       -3.234498    1.242479    0.000911
C       -2.160472    2.080805    0.000794
C       -1.404702   -0.082738    0.000183
N       -2.757799   -0.060963    0.000539
H       -4.289592    1.468828    0.001189
H       -2.096403    3.156970    0.000970
C        0.910356    2.759651   -0.000353
C        2.237384    2.459763   -0.003589
H        0.393125    3.705590   -0.000456
H        3.097335    3.111934   -0.005455
N        0.282266    1.528565    0.000303
N       -1.067555    1.236997    0.000297
N        2.352291    1.074801   -0.005725
C        1.139773    0.467329   -0.002452
C       -3.631709   -1.238169    0.000612
H       -4.259062   -1.228034    0.895356
H       -4.260961   -1.226673   -0.892774
H       -3.003369   -2.126882   -0.000663
C        3.643704    0.385329    0.003292
H        4.168573    0.584539    0.941500
H        3.473653   -0.684678   -0.095485
H        4.252696    0.731008   -0.835703
Ni       0.079663   -1.272164    0.000687
H       -0.922722   -2.351620    0.004468
C        1.532656   -2.750023    0.681118
C        1.510590   -2.772651   -0.680620
H        0.921979   -3.433822    1.262786
H        2.264825   -2.168917    1.234808
H        0.884031   -3.476046   -1.220119
H        2.222408   -2.208041   -1.276915

32
Ni-M-s_002, G=-854.107916 a.u.
C       -3.138173   -0.823686   -0.000132
C       -2.580517    0.439491   -0.000142
C       -0.879611   -1.136448    0.000190
N       -2.098764   -1.746984    0.000074
H       -4.172197   -1.131823   -0.000248
C       -0.604481    2.469527   -0.000048
C        0.637828    3.066532   -0.000003
H        0.914804    4.109495   -0.000077
N       -0.280853    1.123892    0.000105
N       -1.227337    0.161981    0.000065
N        1.588567    2.050388    0.000152
C        1.027464    0.802626    0.000222
C       -2.302138   -3.198772    0.000128
H       -2.857647   -3.493345    0.893908
H       -2.856836   -3.493542   -0.894093
H       -1.322979   -3.675425    0.000620
C        3.030090    2.307108    0.000322
H        3.309655    2.871692    0.893609
H        3.551922    1.351102   -0.000356
H        3.309603    2.872907   -0.892207
C       -2.008959    2.811317   -0.000243
H       -2.292303    3.857320   -0.000359
C       -2.962641    1.833396   -0.000292
H       -4.015783    2.088566   -0.000446
Ni       1.045807   -1.318909    0.000330
H        0.785020   -2.761896    0.000420
C        3.054231   -1.759041    0.681161
C        3.053553   -1.758460   -0.682736
H        2.942649   -2.681718    1.242514
H        3.325091   -0.875357    1.252394
H        2.941419   -2.680692   -1.244713
H        3.323809   -0.874316   -1.253543

14
Ni-M-s_003, G=-1245.953117 a.u.
C       -2.146205    1.109654    0.000048
H       -2.877194    1.909733    0.000226
C       -2.477195   -0.173640   -0.000022
H       -3.501447   -0.528185    0.000101
Cl      -1.303407   -1.482559   -0.000269
Cl      -0.491510    1.684978   -0.000106
Ni       0.749264   -0.433370    0.000472
H        1.331795   -1.748238    0.000755
C        2.621334    0.206614    0.689286
C        2.620819    0.206017   -0.690271
H        3.039825   -0.624103    1.251491
H        2.395410    1.109290    1.254450
H        3.038903   -0.625243   -1.251974
H        2.394397    1.108125   -1.256137

20
Ni-M-s_004, G=-1399.572536 a.u.
C       -2.508375   -1.550948   -0.000024
C       -1.380974   -0.733651    0.000017
C       -1.513919    0.653059    0.000032
C       -2.771774    1.248915    0.000014
C       -3.902907    0.431343   -0.000027
C       -3.771844   -0.958282   -0.000047
H       -2.396452   -2.629810   -0.000036
H       -2.862661    2.329952    0.000030
H       -4.886665    0.888930   -0.000041
H       -4.653197   -1.591067   -0.000076
Cl      -0.091972    1.724912    0.000070
Cl       0.215772   -1.506868    0.000057
Ni       1.750823    0.371901   -0.000108
H        2.537504    1.577602   -0.000003
C        3.492470   -0.564722   -0.689461
C        3.492356   -0.564684    0.689607
H        4.040270    0.186995   -1.251423
H        3.121755   -1.417960   -1.254646
H        4.040067    0.187069    1.251608
H        3.121534   -1.417874    1.254792

14
Ni-M-s_005, G=-525.214020 a.u.
C       -2.100218    0.999216    0.000176
H       -2.764428    1.851648    0.000291
C       -2.410560   -0.284615    0.000206
H       -3.384033   -0.752926    0.000351
F       -1.364541   -1.195693    0.000027
F       -0.762045    1.334265   -0.000030
Ni       0.509138   -0.402865   -0.000284
H        1.172418   -1.671701   -0.000760
C        2.284488    0.381971    0.692442
C        2.284505    0.383004   -0.691737
H        2.794794   -0.395156    1.255611
H        1.960147    1.257763    1.253832
H        2.794982   -0.393444   -1.255686
H        1.960252    1.259433   -1.252182

20
Ni-M-s_006, G=-678.841126 a.u.
C       -2.226146    1.537618   -0.000119
C       -1.140580    0.685239   -0.000212
C       -1.296673   -0.688878    0.000014
C       -2.538256   -1.288991    0.000335
C       -3.651779   -0.438991    0.000437
C       -3.497962    0.950491    0.000213
H       -2.082999    2.612759   -0.000302
H       -2.630043   -2.369735    0.000500
H       -4.645639   -0.873519    0.000690
H       -4.373312    1.591103    0.000295
F        0.164872    1.164710   -0.000543
F       -0.125162   -1.452404   -0.000111
Ni       1.597988   -0.407826   -0.000561
H        2.425982   -1.577321   -0.000788
C        3.248104    0.614505    0.692784
C        3.248858    0.615453   -0.690682
H        3.860081   -0.084815    1.256340
H        2.804278    1.436299    1.253589
H        3.861507   -0.083099   -1.254460
H        2.805704    1.438016   -1.250886

22
Ni-M-s_007, G=-514.873393 a.u.
N        0.379523    1.411427    0.000089
C       -0.786371    1.943955   -0.000207
H       -0.946487    3.024128   -0.000414
C       -1.941876    1.027524   -0.000242
H       -2.960084    1.420084   -0.000486
N       -1.692974   -0.231400    0.000024
C        1.563505    2.262004    0.000212
H        2.165919    2.035052    0.885944
H        2.166662    2.034313   -0.884822
H        1.309913    3.327032   -0.000332
C       -2.779540   -1.207974    0.000019
H       -2.673992   -1.845040   -0.882744
H       -2.674184   -1.844833    0.882954
H       -3.760045   -0.721656   -0.000147
Ni       0.203478   -0.641277    0.000228
H       -0.120415   -2.060247    0.000257
C        2.144641   -1.232673    0.683454
C        2.144260   -1.232347   -0.684197
H        1.961033   -2.142888    1.246846
H        2.500563   -0.375814    1.250357
H        1.960341   -2.142285   -1.247935
H        2.499843   -0.375200   -1.250882

28
Ni-M-s_008, G=-743.531516 a.u.
C        2.296147    1.071833   -0.000143
C        2.532606    2.444252   -0.000224
C        1.436511    3.304034   -0.000056
C        0.150893    2.764574    0.000125
C       -0.009844    1.377591    0.000156
N        1.063055    0.545365    0.000070
H        1.575756    4.380482   -0.000079
H        3.123595    0.369874   -0.000229
H        3.549908    2.819596   -0.000410
H       -0.710143    3.421952    0.000228
C       -1.323850    0.696900    0.000152
C       -2.549463    1.362894    0.000152
N       -1.267687   -0.662702    0.000041
C       -3.732093    0.623662   -0.000066
H       -2.588833    2.445420    0.000295
C       -2.410232   -1.374421   -0.000185
C       -3.663177   -0.767128   -0.000273
H       -4.691261    1.131755   -0.000090
H       -2.301872   -2.450797   -0.000271
H       -4.557207   -1.380636   -0.000483
Ni       0.516955   -1.396545    0.000143
H       -0.040603   -2.742557    0.000227
C        2.306308   -2.307264    0.684859
C        2.306201   -2.307039   -0.685079
H        1.971543   -3.174322    1.246143
H        2.807832   -1.530939    1.257785
H        1.971324   -3.173968   -1.246496
H        2.807599   -1.530570   -1.257923

30
Ni-M-s_009, G=-819.751876 a.u.
C       -0.550998    3.388167    0.000054
C        0.826683    3.280173    0.000042
C        1.424226    1.998245   -0.000014
C        0.554121    0.884726   -0.000066
C       -1.333191    2.218474   -0.000023
C        2.842455    1.770564   -0.000001
C        1.090448   -0.442980   -0.000057
C        2.488134   -0.643532   -0.000010
C        3.352018    0.504367   -0.000001
C        2.947112   -1.981524    0.000054
H        4.014200   -2.185052    0.000103
C        2.030890   -3.015855    0.000064
C        0.654784   -2.725473   -0.000008
H        3.506237    2.629884    0.000017
H       -1.039750    4.356200    0.000114
H        1.453338    4.167525    0.000083
H       -2.417088    2.284228   -0.000044
H        4.426018    0.344409    0.000017
H        2.351765   -4.051652    0.000126
H       -0.086754   -3.514308   -0.000025
N        0.193803   -1.472448   -0.000075
N       -0.804012    0.997515   -0.000096
Ni      -1.643077   -0.856540   -0.000016
H       -2.087564   -2.243590    0.000014
C       -3.589686   -0.373577   -0.684997
C       -3.589618   -0.373543    0.685122
H       -3.906857   -1.246872   -1.246906
H       -3.456787    0.542119   -1.256190
H       -3.906735   -1.246814    1.247100
H       -3.456668    0.542179    1.256261

28
Ni-M-s_010, G=-668.454822 a.u.
C        2.647272    1.161824   -0.000061
C        1.273661    0.690388    0.000025
C        3.666640    0.269052   -0.000106
C        1.032985   -0.795920    0.000047
C        2.180683   -1.682989    0.000005
C        3.433138   -1.165310   -0.000065
H        4.692807    0.623491   -0.000186
H        4.293618   -1.827476   -0.000104
N       -0.216104   -1.160414    0.000107
N        0.196272    1.423336    0.000077
H        2.856033    2.223477   -0.000123
H        2.026138   -2.754960    0.000012
C        0.213426    2.883418    0.000118
H       -0.332993    3.232239   -0.881218
H       -0.333721    3.232178    0.881016
H        1.216038    3.312085    0.000558
C       -0.560093   -2.581337    0.000143
H       -0.163641   -3.083958    0.890184
H       -1.643925   -2.695696    0.000333
H       -0.163954   -3.083911   -0.890065
Ni      -1.453288    0.433080   -0.000006
H       -2.194845    1.690199   -0.000130
C       -3.277084   -0.460076    0.683403
C       -3.276968   -0.460143   -0.683655
H       -3.768307    0.329141    1.244713
H       -2.943226   -1.322913    1.254919
H       -3.768091    0.329020   -1.245130
H       -2.943012   -1.323040   -1.255024

26
Ni-M-s_011, G=-742.233228 a.u.
C       -2.277364   -1.211593   -0.000043
C       -0.961490   -0.624138    0.000059
C       -3.338345   -0.353723   -0.000109
C       -0.768226    0.778719    0.000072
C       -1.898232    1.680586   -0.000010
C       -3.143954    1.127397   -0.000093
C       -1.250332    3.002607    0.000008
H       -1.739690    3.966618   -0.000032
C        0.089904    2.770178    0.000082
H       -4.363664   -0.713367   -0.000184
H       -4.042241    1.738529   -0.000162
H        0.898343    3.488017    0.000115
N        0.394949    1.362037    0.000123
C       -0.638449   -2.785717    0.000030
H       -0.032586   -3.679963    0.000054
N        0.004543   -1.500180    0.000109
C       -1.992099   -2.656182   -0.000056
H       -2.714580   -3.460285   -0.000120
Ni       1.703878   -0.532822    0.000104
H        2.384062   -1.803588    0.000103
C        3.492309    0.363096    0.684901
C        3.492096    0.362979   -0.685386
H        4.025163   -0.398031    1.247851
H        3.110429    1.210678    1.249601
H        4.024798   -0.398268   -1.248317
H        3.110046    1.210429   -1.250168

28
Ni-M-s_012, G=-781.219037 a.u.
C        3.382583   -0.804125   -0.000222
C        2.109744   -1.386049   -0.000056
C        0.873089   -0.658531    0.000095
C        3.731248    0.555182   -0.000264
C        0.624553    0.712220    0.000107
C        2.936027    1.711610   -0.000156
C        1.540803    1.820239    0.000015
H        4.222188   -1.498206   -0.000327
H        4.802510    0.745207   -0.000396
H        3.486176    2.651891   -0.000208
C       -0.609907    2.500027    0.000329
H       -1.523898    3.083777    0.000483
C        0.689728    2.973461    0.000154
H        1.002860    4.009120    0.000150
N       -0.663262    1.123027    0.000274
C        1.707890   -2.764478    0.000009
H        2.361601   -3.626496   -0.000069
C        0.327345   -2.777151    0.000185
H       -0.339270   -3.629285    0.000275
N       -0.189644   -1.498373    0.000238
Ni      -1.844170   -0.535275    0.000151
H       -2.547758   -1.823237    0.000174
C       -3.586887    0.388474   -0.687524
C       -3.587499    0.388634    0.686412
H       -4.122073   -0.370234   -1.249906
H       -3.221552    1.242661   -1.250499
H       -4.123272   -0.370004    1.248322
H       -3.222698    1.242843    1.249693

30
Ni-M-s_013, G=-707.356827 a.u.
C        3.581789    0.890907   -0.000183
C        2.279019    1.381941   -0.000133
C        1.017595    0.734035    0.000025
C        4.048270   -0.421086   -0.000059
C        0.817920   -0.739847    0.000022
C        3.252534   -1.566411    0.000109
C        1.868741   -1.697503    0.000149
H        4.350362    1.662803   -0.000339
H        5.125555   -0.565370   -0.000101
H        3.792283   -2.512649    0.000208
N       -0.468058   -1.097389   -0.000036
N       -0.127632    1.429639    0.000170
C       -0.079752    2.889182    0.000340
H        0.439377    3.277882    0.889092
H        0.438595    3.278147   -0.888760
H       -1.095326    3.275139    0.000844
H        2.226014    2.463701   -0.000270
H        1.533660   -2.727830    0.000272
C       -0.805129   -2.509474    0.000073
H       -0.417117   -3.031288   -0.887768
H       -0.417158   -3.031155    0.888010
H       -1.889721   -2.632855    0.000063
Ni      -1.712124    0.413049   -0.000212
H       -2.513746    1.651259   -0.000578
C       -3.434779   -0.535135    0.688774
C       -3.434934   -0.535397   -0.688503
H       -3.972721    0.222846    1.248436
H       -3.092584   -1.395337    1.257035
H       -3.973003    0.222240   -1.248504
H       -3.092815   -1.395917   -1.256332

30
Ni-M-s_014, G=-594.610424 a.u.
C       -0.422889    1.966014   -0.245700
H       -0.343611    3.041970   -0.397729
C       -1.595783    1.347377   -0.224418
H       -2.536713    1.878834   -0.358518
N        0.814416    1.236416   -0.035426
N       -1.680031   -0.087507   -0.012996
C        1.741862    1.513360   -1.168528
H        1.947389    2.588511   -1.253305
H        2.687147    0.993538   -0.996087
H        1.296038    1.161581   -2.101375
C       -2.418948   -0.704522   -1.162175
H       -2.510945   -1.776916   -0.989276
H       -3.417473   -0.257494   -1.249501
H       -1.864513   -0.530961   -2.086123
C        1.428442    1.721404    1.237877
H        2.398621    1.242363    1.381704
H        1.579428    2.808278    1.207381
H        0.774643    1.475609    2.077090
C       -2.427381   -0.356991    1.258268
H       -3.430791    0.084219    1.206318
H       -2.508113   -1.435359    1.398513
H       -1.885884    0.080320    2.098918
Ni       0.182560   -0.767487    0.077447
H       -0.419650   -2.091291    0.203428
C        2.032433   -1.661562    0.659122
C        1.843275   -1.903904   -0.674593
H        1.726304   -2.384384    1.410546
H        2.676057   -0.855184    0.997165
H        1.388234   -2.825148   -1.023763
H        2.305398   -1.278257   -1.434065

36
Ni-M-s_015, G=-748.216951 a.u.
C        2.668021    1.054676   -0.117475
C        1.358488    0.570188   -0.021333
C        1.124080   -0.806697   -0.022510
C        2.203395   -1.692255   -0.127063
C        3.504170   -1.207045   -0.235995
C        3.737363    0.169442   -0.227603
H        2.860213    2.122404   -0.109792
H        2.035451   -2.764106   -0.121139
H        4.332687   -1.902815   -0.322088
H        4.748782    0.554959   -0.306996
C       -0.401253   -1.891789    1.500330
H       -1.422217   -2.252355    1.636929
H        0.288275   -2.733873    1.631253
H       -0.182139   -1.137844    2.259544
C        0.270579    2.240293    1.385909
H       -0.601765    2.890561    1.457553
H        0.266997    1.534232    2.218611
H        1.183736    2.843829    1.436212
N       -0.255986   -1.288751    0.139409
N        0.210263    1.486063    0.091090
C        0.202122    2.457068   -1.053538
H       -0.665241    3.109090   -0.955564
H        1.113756    3.063537   -1.054512
H        0.138471    1.905839   -1.993547
C       -0.599778   -2.301608   -0.896462
H        0.016120   -3.202860   -0.805993
H       -1.644221   -2.597207   -0.775296
H       -0.454458   -1.871010   -1.889429
Ni      -1.453994    0.412751    0.017003
H       -2.161296    1.689964    0.038426
C       -3.358086   -0.509907    0.321854
C       -3.247364   -0.190064   -1.004565
H       -3.843223    0.163407    1.023433
H       -3.173367   -1.521075    0.671431
H       -3.644521    0.739428   -1.398681
H       -2.930562   -0.926120   -1.739239

14
Ni-M-s_016, G=-476.010918 a.u.
C       -2.332852   -0.368264    0.000381
H       -3.375588   -0.707136    0.000770
C       -1.946630    1.113208    0.000198
H       -2.700802    1.910112    0.000381
O       -1.401866   -1.167511    0.000117
O       -0.746641    1.349891   -0.000164
Ni       0.413012   -0.403925   -0.000449
H        1.041220   -1.699680   -0.000663
C        2.250578    0.356520    0.688012
C        2.250804    0.357582   -0.686915
H        2.728180   -0.440517    1.251602
H        1.935080    1.235292    1.248587
H        2.728658   -0.438656   -1.251425
H        1.935565    1.237169   -1.246354

20
Ni-M-s_017, G=-629.619209 a.u.
C       -2.171116    1.602080    0.000032
C       -1.001936    0.754597   -0.000038
C       -1.188078   -0.776099   -0.000012
C       -2.518172   -1.329604    0.000145
C       -3.560820   -0.459350    0.000217
C       -3.387792    1.000232    0.000159
H       -2.041212    2.679018   -0.000016
H       -2.641565   -2.407348    0.000184
H       -4.578533   -0.838738    0.000320
H       -4.288898    1.606608    0.000223
O        0.176057    1.143592   -0.000128
O       -0.137516   -1.444754   -0.000068
Ni       1.509374   -0.421975   -0.000423
H        2.319003   -1.618559   -0.000783
C        3.208860    0.614406    0.687336
C        3.208744    0.616052   -0.686061
H        3.802289   -0.100205    1.250859
H        2.758893    1.432305    1.247276
H        3.802290   -0.097418   -1.250907
H        2.758802    1.435038   -1.244420

22
Ni-M-s_018, G=-668.575022 a.u.
C       -3.422109   -1.009458    0.000150
C       -2.115166   -1.489723    0.000077
C       -0.888624   -0.796684   -0.000027
C       -3.891309    0.304660    0.000134
C       -0.709225    0.669899   -0.000110
C       -3.124507    1.472796    0.000036
C       -1.743174    1.632306   -0.000069
H       -4.190051   -1.780988    0.000231
H       -4.970556    0.434092    0.000204
H       -3.690223    2.402942    0.000041
H       -1.987832   -2.569609    0.000109
H       -1.367074    2.652720   -0.000137
O        0.208984   -1.482694   -0.000043
O        0.517673    1.058433   -0.000235
Ni       1.756224   -0.432877   -0.000221
H        2.610769   -1.628092   -0.000305
C        3.354520    0.690476    0.688887
C        3.354788    0.690968   -0.688018
H        3.990868    0.016634    1.253815
H        2.866755    1.488571    1.242116
H        3.991403    0.017497   -1.253089
H        2.867259    1.489416   -1.240942

22
Ni-M-s_019, G=-555.768860 a.u.
C       -1.972165    0.957747    0.104477
H       -3.027247    1.189427    0.168409
C       -0.990021    1.853235    0.105014
H       -1.133245    2.924302    0.167309
O       -1.621803   -0.387307    0.071622
C        1.330989    2.379039   -0.202013
H        1.248219    3.188430    0.527806
H        2.295237    1.885121   -0.090855
H        1.212807    2.759974   -1.219817
C       -2.704651   -1.328658   -0.190117
H       -3.499750   -1.155615    0.538748
H       -3.066679   -1.185655   -1.210827
H       -2.282614   -2.322161   -0.063534
O        0.315285    1.382640    0.072148
Ni       0.306259   -0.678712    0.030955
H        0.123811   -2.108953    0.023819
C        2.231152   -1.066266    0.704487
C        2.218807   -1.086435   -0.674439
H        2.178716   -1.986061    1.280061
H        2.500458   -0.168988    1.258084
H        2.159014   -2.022749   -1.221682
H        2.483509   -0.207763   -1.258893

24
Ni-M-s_020, G=-706.976701 a.u.
C       -1.699067    0.227198    0.000016
C       -3.038012   -0.017536    0.000046
C       -3.211088   -1.443416    0.000026
C       -1.982973   -2.008925   -0.000015
O       -1.021062   -0.997686   -0.000020
H       -3.821151    0.727226    0.000078
H       -4.152144   -1.975031    0.000041
H       -1.596772   -3.014725   -0.000040
C       -0.839288    1.376014    0.000010
C       -0.995333    2.729703    0.000032
O        0.523727    1.074522   -0.000035
C        0.319109    3.304194   -0.000003
H       -1.934730    3.263890    0.000067
C        1.209000    2.283981   -0.000045
H        0.560668    4.357711    0.000001
H        2.285017    2.217286   -0.000083
Ni       0.937455   -0.959577   -0.000063
H        1.024034   -2.396946   -0.000123
C        2.898615   -0.977645    0.689500
C        2.898742   -0.977641   -0.689270
H        3.028876   -1.898193    1.251558
H        2.974291   -0.052557    1.258101
H        3.029114   -1.898199   -1.251285
H        2.974527   -0.052564   -1.257873

26
Ni-M-s_021, G=-783.182922 a.u.
C       -0.607795   -2.786409    0.000002
C       -1.949012   -2.626160   -0.000025
C       -2.241786   -1.199958    0.000011
C       -0.990045   -0.602716    0.000068
C       -3.379625   -0.354531   -0.000022
C       -0.827285    0.753355    0.000061
C       -1.926087    1.605989    0.000017
C       -3.222325    1.031624   -0.000017
C       -1.328043    2.930258   -0.000007
H       -1.843006    3.881260   -0.000039
C        0.016331    2.775446    0.000012
H       -4.376867   -0.781468   -0.000061
H        0.059454   -3.632689   -0.000001
H       -2.663915   -3.437877   -0.000070
H       -4.100194    1.669037   -0.000050
H        0.845984    3.464465    0.000005
O        0.036324   -1.520330    0.000077
O        0.372695    1.410559    0.000054
Ni       1.757986   -0.520514   -0.000075
H        2.498310   -1.746567   -0.000273
C        3.467392    0.416101    0.690192
C        3.467333    0.416420   -0.690080
H        4.041030   -0.315432    1.253059
H        3.064105    1.254856    1.254910
H        4.040982   -0.314905   -1.253206
H        3.064026    1.255366   -1.254499

28
Ni-M-s_022, G=-709.382165 a.u.
C        2.180787   -1.642068    0.000086
C        1.102769   -0.764967   -0.000047
C        1.318483    0.619427   -0.000061
C        2.608924    1.133390    0.000066
C        3.693564    0.249113    0.000199
C        3.481305   -1.125323    0.000209
H        2.029669   -2.714396    0.000105
H        2.785822    2.201640    0.000061
H        4.701939    0.648983    0.000297
H        4.322524   -1.810256    0.000316
O       -0.238718   -1.159401   -0.000163
O        0.160166    1.406664   -0.000217
C        0.320874    2.853469   -0.000269
H       -0.683648    3.266094   -0.000458
H        0.859532    3.154858    0.900772
H        0.859822    3.154745   -0.901173
C       -0.511473   -2.577567   -0.000442
H       -1.594390   -2.685916   -0.000648
H       -0.093168   -3.036272   -0.899872
H       -0.093474   -3.036579    0.898974
Ni      -1.521359    0.430738    0.000084
H       -2.281890    1.655295    0.000303
C       -3.272972   -0.444573    0.689987
C       -3.273152   -0.444441   -0.689546
H       -3.804448    0.318848    1.250747
H       -2.935664   -1.306998    1.261083
H       -3.804810    0.319124   -1.249937
H       -2.936002   -1.306699   -1.260985

24
Ni-M-s_023, G=-1164.205058 a.u.
C        2.927834    1.546011    0.000488
C        1.514833    1.183020    0.000127
C        1.963678   -0.264497    0.000172
C        3.335553    0.224991    0.000550
H        4.301335   -0.266039    0.000785
H        3.452604    2.494165    0.000638
P        0.823842   -1.491250   -0.000084
P       -0.115588    1.570007   -0.000231
C        1.503846   -3.195836   -0.000177
H        1.151783   -3.729170    0.887946
H        1.152645   -3.728735   -0.888902
H        2.596346   -3.168391    0.000364
C       -0.395530    3.395871   -0.000194
H       -0.967567    3.682666   -0.888241
H       -0.967952    3.682577    0.887634
H        0.556117    3.933342    0.000038
Ni      -1.199756   -0.588346   -0.000626
H       -1.553231   -2.009229   -0.001164
C       -3.220738   -0.186326   -0.682416
C       -3.219981   -0.188284    0.684551
H       -3.480264   -1.077871   -1.246181
H       -3.126005    0.737245   -1.247815
H       -3.479015   -1.081477    1.245911
H       -3.124419    0.733558    1.252643

30
Ni-M-s_024, G=-1167.886347 a.u., freq(imag)=i31.48
C        0.041734   -2.264844   -0.000196
H       -0.243120   -3.317615   -0.000295
C        1.330804   -1.899694   -0.000188
H        2.130175   -2.641925   -0.000281
P       -1.267176   -0.979855   -0.000019
P        1.766982   -0.117353   -0.000005
C        2.861221    0.111494   -1.459563
H        3.244471    1.135838   -1.460260
H        3.702030   -0.589186   -1.426421
H        2.295438   -0.049810   -2.381183
C        2.861202    0.111204    1.459615
H        3.702015   -0.589464    1.426340
H        3.244446    1.135549    1.460528
H        2.295409   -0.050294    2.381195
C       -2.326185   -1.415739   -1.448884
H       -2.665379   -2.455268   -1.392611
H       -3.205851   -0.763946   -1.466945
H       -1.768258   -1.271102   -2.378366
C       -2.326018   -1.416010    1.448888
H       -3.205697   -0.764240    1.467164
H       -2.665196   -2.455536    1.392468
H       -1.767992   -1.271525    2.378334
Ni      -0.097918    1.016591    0.000074
H        0.952993    2.077613    0.000108
C       -1.578655    2.517805   -0.680288
C       -1.578807    2.517472    0.680343
H       -2.315994    1.955240   -1.247223
H       -0.940018    3.192517   -1.243113
H       -2.316292    1.954658    1.246841
H       -0.940322    3.191940    1.243639

36
Ni-M-s_025, G=-1321.497682 a.u., freq(imag)=i39.62
C       -2.940918    0.978583    0.000155
C       -1.620301    0.505264    0.000037
C       -1.374814   -0.882592    0.000108
C       -2.457735   -1.774093    0.000302
C       -3.766854   -1.294500    0.000429
C       -4.008730    0.082210    0.000351
H       -3.144210    2.046179    0.000103
H       -2.286044   -2.847169    0.000353
H       -4.598365   -1.992734    0.000588
H       -5.028170    0.455903    0.000449
C        0.510983   -2.589082   -1.449932
H        1.506783   -3.044181   -1.465639
H       -0.234832   -3.388940   -1.403570
H        0.371080   -2.027360   -2.377914
C       -0.396279    2.743113   -1.460379
H        0.388862    3.504227   -1.455858
H       -0.311189    2.158764   -2.380680
H       -1.375404    3.232070   -1.438512
C       -0.396333    2.743356    1.459926
H        0.388674    3.504606    1.455195
H       -1.375546    3.232134    1.438058
H       -0.311054    2.159191    2.380326
C        0.511325   -2.590118    1.448736
H       -0.234307   -3.390116    1.401859
H        1.507228   -3.045002    1.464013
H        0.371381   -2.029110    2.377144
P        0.374787   -1.453133   -0.000171
P       -0.175590    1.646879   -0.000132
Ni       1.651222    0.460766    0.000067
H        2.158214    1.867382    0.000090
C        3.646054   -0.228416    0.680699
C        3.646053   -0.228647   -0.679670
H        3.461109   -1.137135    1.247629
H        3.973862    0.640637    1.243741
H        3.461162   -1.137619   -1.246218
H        3.973889    0.640168   -1.243068

14
Ni-M-s_026, G=-1121.955278 a.u.
C       -2.031332    1.182314    0.000146
C       -2.409018   -0.220832    0.000163
S       -0.474399    1.708936   -0.000059
S       -1.332069   -1.470176   -0.000007
H       -2.836242    1.917798    0.000279
H       -3.472326   -0.463680    0.000305
Ni       0.647890   -0.432746   -0.000170
H        1.171551   -1.793926   -0.000174
C        2.640871    0.173338    0.683202
C        2.640917    0.173767   -0.682764
H        2.993781   -0.686984    1.245788
H        2.431584    1.078710    1.250107
H        2.993864   -0.686210   -1.245859
H        2.431731    1.079511   -1.249108

20
Ni-M-s_027, G=-1275.557637 a.u., freq(imag)=i10.61
C       -1.429880   -0.701859   -0.000017
C       -1.279699    0.783276   -0.000039
C       -2.467482    1.587137    0.000036
C       -3.697966    0.996441    0.000099
C       -3.840084   -0.440404    0.000101
C       -2.748597   -1.260966    0.000046
H       -2.359839    2.666369    0.000034
H       -4.593444    1.610324    0.000148
H       -4.838209   -0.867556    0.000153
H       -2.855487   -2.340585    0.000057
S       -0.099306   -1.730944   -0.000080
S        0.230479    1.506158   -0.000183
Ni       1.658078   -0.385086    0.000003
H        2.402621   -1.646063    0.000261
C        3.515281    0.564890   -0.682350
C        3.515178    0.565083    0.682614
H        3.149436    1.419117   -1.248728
H        4.010211   -0.222010   -1.245050
H        3.149252    1.419463    1.248704
H        4.010015   -0.221667    1.245604

22
Ni-M-s_028, G=-1314.513311 a.u.
C       -3.739618    1.010806   -0.000130
C       -2.410938    1.435302   -0.000068
C       -1.191744    0.728140    0.000017
C       -4.247326   -0.286028   -0.000122
C       -1.052325   -0.723397    0.000060
C       -3.506660   -1.468391   -0.000049
C       -2.125199   -1.643452    0.000029
H       -4.475946    1.811736   -0.000190
H       -5.329889   -0.387759   -0.000178
H       -4.083837   -2.390713   -0.000056
H       -2.283350    2.515590   -0.000086
H       -1.801517   -2.681334    0.000071
S        0.225042    1.737059    0.000074
S        0.526650   -1.420047    0.000160
Ni       1.928341    0.375605    0.000135
H        2.712795    1.636044    0.000233
C        3.659782   -0.638812   -0.686894
C        3.660027   -0.639102    0.686190
H        4.190704    0.121944   -1.250225
H        3.291407   -1.492940   -1.248333
H        4.191128    0.121406    1.249687
H        3.291869   -1.493497    1.247364

22
Ni-M-s_029, G=-1201.748458 a.u.
C        1.064972    2.002287   -0.275948
C        2.053731    1.105569   -0.266760
S       -0.647134    1.539835   -0.442760
S        1.754451   -0.648109   -0.428902
C       -1.392548    2.369834    1.018612
H       -1.200303    3.442685    0.948032
H       -2.470569    2.203292    0.960246
H       -0.990702    1.966197    1.948889
C        2.618978   -1.317324    1.050213
H        2.192001   -0.915065    1.968959
H        2.492489   -2.400959    1.011642
H        3.679211   -1.068083    0.969012
H        1.270559    3.070118   -0.269794
H        3.098681    1.407500   -0.263753
Ni      -0.456821   -0.809646   -0.109056
H       -0.141897   -2.228258    0.042417
C       -2.443513   -1.444465   -0.648454
C       -2.378848   -1.296920    0.711421
H       -2.281237   -2.410435   -1.118232
H       -2.817745   -0.648912   -1.288846
H       -2.176599   -2.144681    1.359861
H       -2.716620   -0.384808    1.197206

28
Ni-M-s_030, G=-1355.361755 a.u.
C        1.356083   -0.795451   -0.179131
C        1.528860    0.597086   -0.203244
C        2.815959    1.141634   -0.277496
C        3.927542    0.299491   -0.290342
C        3.757749   -1.086489   -0.265155
C        2.476008   -1.634556   -0.225810
H        2.948410    2.218082   -0.334414
H        4.923773    0.727275   -0.341539
H        4.621307   -1.743241   -0.297167
H        2.343579   -2.712199   -0.239979
S       -0.283231   -1.537864   -0.152032
S        0.115823    1.717523   -0.257639
C       -0.382363   -2.136656    1.586606
H       -0.317829   -1.308084    2.293668
H       -1.338242   -2.654273    1.694885
H        0.427015   -2.848347    1.759234
C        0.171451    2.511295    1.403800
H        1.105661    3.069454    1.487546
H       -0.674770    3.200079    1.443829
H        0.095577    1.768596    2.198561
Ni      -1.665950    0.374461   -0.199211
H       -2.382456    1.652236   -0.187551
C       -3.550944   -0.551963    0.267904
C       -3.449759   -0.442332   -1.092640
H       -4.066815    0.201610    0.856301
H       -3.303232   -1.480485    0.775812
H       -3.872196    0.406087   -1.622999
H       -3.088159   -1.268594   -1.700498

14
Ni-M-t_031, G=-885.587919 a.u.
C        2.390693    0.343679    0.000266
H        3.468517    0.243639    0.000492
C        1.746983    1.498814    0.000111
H        2.173640    2.493078    0.000181
F        0.368642    1.517415   -0.000185
Cl       1.515843   -1.182480    0.000107
Ni      -0.642623   -0.358285   -0.000388
H       -1.175119   -1.689838   -0.000673
C       -2.501217    0.264192   -0.689568
C       -2.500766    0.263525    0.690599
H       -2.928907   -0.560333   -1.254003
H       -2.259397    1.166114   -1.250671
H       -2.928023   -0.561481    1.254660
H       -2.258541    1.164975    1.252293

14
Ni-M-t_032, G=-823.860593 a.u.
C        2.288027    0.348534   -0.000113
H        3.375429    0.337558   -0.000233
C        1.677906    1.527906    0.000021
H        2.066628    2.535173    0.000038
F        0.271501    1.537999    0.000185
S        1.474106   -1.217236   -0.000143
Ni      -0.548659   -0.392953    0.000235
H       -0.955073   -1.776737    0.000275
C       -2.411456    0.258513   -0.688124
C       -2.412014    0.258339    0.687454
H       -2.820316   -0.572052   -1.255481
H       -2.182982    1.162605   -1.248312
H       -2.821228   -0.572265    1.254500
H       -2.183981    1.162430    1.247824

18
Ni-M-t_033, G=-863.492579 a.u.
C       -1.983172    1.079594   -0.092930
H       -3.041940    1.316752   -0.135044
C       -1.097477    2.018937    0.204966
H       -1.262764    3.062832    0.437767
F        0.249775    1.705679    0.240763
S       -1.476229   -0.562459   -0.579735
C       -2.210796   -1.610429    0.746790
H       -1.906094   -2.635071    0.523353
H       -1.850723   -1.308651    1.730278
H       -3.297773   -1.529449    0.683238
Ni       0.716855   -0.330580   -0.123164
H        0.856499   -1.743341   -0.356167
C        2.610036   -0.306563    0.825855
C        2.791210   -0.097236   -0.516894
H        2.730931   -1.293332    1.264906
H        2.517084    0.529595    1.517110
H        3.056264   -0.910796   -1.186669
H        2.839475    0.910121   -0.928023

18
Ni-M-t_034, G=-495.451711 a.u.
C        2.051692    0.704487    0.000281
H        3.136698    0.817654    0.000597
C        1.142991    1.885115    0.000159
H        1.549300    2.904059    0.000362
N        1.463052   -0.438194    0.000002
O       -0.071643    1.689580   -0.000165
C        2.236334   -1.676586    0.000077
H        1.950111   -2.257884    0.882094
H        1.950521   -2.257733   -0.882172
H        3.313326   -1.486303    0.000346
Ni      -0.476584   -0.321723   -0.000357
H       -0.622045   -1.761528   -0.000418
C       -2.491810   -0.182645   -0.683852
C       -2.491272   -0.183217    0.684754
H       -2.683222   -1.090604   -1.248971
H       -2.462442    0.750543   -1.243564
H       -2.682242   -1.091644    1.249267
H       -2.461475    0.749491    1.245248

22
Ni-M-t_035, G=-801.467531 a.u.
C       -1.795967    1.419253    0.035016
H       -2.700275    2.020327    0.066603
C       -0.492483    2.081123    0.026825
H       -0.464996    3.173652    0.042863
N        0.605785    1.401531   -0.002342
C       -3.317333   -1.111840    0.001891
H       -3.398794   -1.741909   -0.890136
H       -3.369793   -1.760625    0.882781
H       -4.139089   -0.391560    0.022945
C        1.872655    2.127160   -0.022980
H        2.484670    1.822328    0.832189
H        2.420040    1.879717   -0.938810
H        1.726277    3.211713    0.017084
P       -1.707418   -0.250645   -0.014867
Ni       0.435668   -0.654096   -0.021139
H        0.063194   -2.070920   -0.036023
C        2.393400   -1.316437    0.717378
C        2.439411   -1.292392   -0.645116
H        2.146504   -2.226300    1.257250
H        2.744743   -0.477026    1.312221
H        2.229092   -2.182615   -1.231537
H        2.832386   -0.434340   -1.184222

18
Ni-M-t_036, G=-818.413981 a.u.
C       -1.670849    1.598042   -0.000095
H       -2.392895    2.414292   -0.000145
C       -2.191079    0.231059   -0.000079
H       -3.271931    0.077618   -0.000149
N       -1.379361   -0.771544    0.000015
C       -1.927209   -2.128879    0.000040
H       -1.549211   -2.654564   -0.882175
H       -1.549317   -2.654485    0.882346
H       -3.021100   -2.126328   -0.000026
S       -0.065440    1.918366   -0.000031
Ni       0.534451   -0.440154    0.000090
H        0.755535   -1.878153    0.000189
C        2.572606   -0.273463    0.683654
C        2.572624   -0.274163   -0.683823
H        2.748412   -1.185863    1.246610
H        2.566743    0.655757    1.249867
H        2.748445   -1.187098   -1.245900
H        2.566703    0.654507   -1.250939

18
Ni-M-t_037, G=-880.635300 a.u.
C       -1.736139    1.592633    0.002922
H       -2.340175    2.483988   -0.019352
C       -2.124128    0.298385   -0.013074
H       -3.202484    0.119016   -0.016271
N       -1.310034   -0.787434   -0.040574
C       -1.948991   -2.098373    0.021914
H       -1.505426   -2.778572   -0.711991
H       -1.841291   -2.560904    1.012937
H       -3.023255   -2.021570   -0.196664
Cl       0.017587    1.884426    0.008748
Ni       0.527328   -0.496829    0.001535
H        0.689236   -1.929280    0.059972
C        2.485986   -0.284363    0.682845
C        2.481606   -0.306630   -0.695875
H        2.690714   -1.180257    1.260720
H        2.510193    0.653920    1.231050
H        2.678438   -1.221715   -1.246020
H        2.500118    0.613462   -1.274444

18
Ni-M-t_038, G=-520.266131 a.u.
C       -1.259778    1.878788    0.023254
H       -1.543922    2.916358   -0.006533
C       -1.957799    0.731670   -0.016265
H       -3.047496    0.792237   -0.013466
N       -1.365767   -0.498037   -0.081565
C       -2.220497   -1.667251    0.040817
H       -1.790468   -2.505255   -0.513981
H       -2.351785   -1.990231    1.085677
H       -3.219840   -1.466294   -0.373269
F        0.148785    1.698480    0.017985
Ni       0.472647   -0.375260   -0.008442
H        0.553969   -1.813380    0.054030
C        2.403701   -0.180805    0.697438
C        2.419459   -0.188495   -0.682088
H        2.623471   -1.075385    1.271880
H        2.390942    0.755852    1.250320
H        2.644451   -1.091465   -1.241532
H        2.417338    0.741322   -1.246602

26
Ni-M-t_039, G=-554.933629 a.u.
C       -0.443376    1.977028   -0.058882
H       -0.401960    3.070301   -0.077890
C       -1.643972    1.352781   -0.023312
H       -2.617089    1.830976   -0.067364
N        0.718689    1.274373   -0.091102
N       -1.601554   -0.109038    0.014156
C        1.950230    2.016630    0.058030
H        2.776953    1.519935   -0.466887
H        1.866375    3.026708   -0.372273
H        2.266893    2.142371    1.110062
C       -2.310250   -0.675160   -1.164241
H       -2.285364   -1.766301   -1.127641
H       -3.355329   -0.331480   -1.172907
H       -1.816419   -0.328664   -2.074031
C       -2.231022   -0.613875    1.263843
H       -3.277569   -0.279380    1.317824
H       -2.193803   -1.705510    1.285885
H       -1.687781   -0.211456    2.120873
Ni       0.336726   -0.613256   -0.015639
H       -0.095551   -2.048017    0.007542
C        2.212713   -1.215769    0.689034
C        2.194263   -1.298890   -0.684029
H        2.016761   -2.088622    1.303646
H        2.618243   -0.344820    1.194078
H        1.992651   -2.239172   -1.186203
H        2.573195   -0.489495   -1.300848

22
Ni-M-t_040, G=-535.520968 a.u.
C        0.842993    1.939810   -0.215463
H        0.908755    3.004484   -0.392561
C        1.842264    1.046617   -0.076024
H        2.876804    1.389783   -0.123189
N        1.596717   -0.282929    0.133683
C        2.740675   -1.179634    0.140056
H        2.517515   -2.065963    0.739428
H        3.022727   -1.521652   -0.868845
H        3.620338   -0.686151    0.580799
O       -0.453635    1.373955   -0.252232
C       -1.457000    2.197837    0.342068
H       -1.472630    3.174226   -0.157341
H       -2.420907    1.708419    0.189444
H       -1.266971    2.338807    1.412764
Ni      -0.196704   -0.690090   -0.021298
H        0.170060   -2.092734   -0.040885
C       -2.072393   -1.169778   -0.740642
C       -2.096160   -1.186030    0.640844
H       -1.952424   -2.084059   -1.313172
H       -2.403422   -0.298749   -1.300880
H       -1.983782   -2.112630    1.195016
H       -2.458573   -0.335332    1.212798

26
Ni-M-t_041, G=-841.570495 a.u.
C        0.855355   -2.075564   -0.000216
H        1.416190   -3.016738   -0.000360
C       -0.519413   -2.130547   -0.000208
H       -1.048329   -3.077613   -0.000375
N        1.598965   -0.949204   -0.000079
C        3.050083   -1.095247   -0.000017
H        3.496663   -0.624026    0.883960
H        3.337117   -2.156964   -0.000351
H        3.496769   -0.623435   -0.883620
C       -2.447685   -0.419196    1.435678
H       -2.969934    0.544923    1.435324
H       -3.195676   -1.219466    1.400406
H       -1.881214   -0.510647    2.367024
C       -2.447780   -0.418858   -1.435507
H       -3.195812   -1.219095   -1.400345
H       -2.969981    0.545287   -1.434930
H       -1.881376   -0.510156   -2.366908
P       -1.275631   -0.535420    0.000032
Ni       0.733042    0.727868    0.000196
H        2.088301    1.335742    0.000375
C       -0.004104    2.578574    0.687167
C       -0.004182    2.578160   -0.687653
H        0.822085    3.002821    1.248306
H       -0.906948    2.359730    1.250242
H        0.822031    3.002110   -1.248984
H       -0.906998    2.359016   -1.250656

22
Ni-M-t_042, G=-858.517339 a.u.
C        1.354109    1.738004   -0.472967
H        1.799375    2.682666   -0.756241
C        2.078872    0.614949   -0.187325
H        3.170743    0.695603   -0.195116
N        1.562580   -0.599264    0.097574
C        2.491297   -1.679272    0.409057
H        2.303330   -2.088362    1.409210
H        2.396690   -2.504706   -0.307249
H        3.530727   -1.322874    0.380838
S       -0.392992    1.560960   -0.522456
C       -0.946289    2.296888    1.080247
H       -0.701673    3.361522    1.079568
H       -2.031907    2.182215    1.158437
H       -0.450647    1.799431    1.916271
Ni      -0.295267   -0.794169   -0.001436
H       -0.088803   -2.204680    0.325001
C       -2.158363   -1.312475   -0.810721
C       -2.309501   -1.047372    0.531270
H       -2.024517   -2.327021   -1.172598
H       -2.374714   -0.557256   -1.561017
H       -2.307763   -1.845174    1.267223
H       -2.664309   -0.079473    0.874805

22
Ni-M-t_043, G=-920.287748 a.u.
C       -1.350939    1.889339   -0.000078
H       -1.818150    2.865671   -0.000142
C       -1.997240    0.732330   -0.000111
H       -3.086949    0.733757   -0.000205
N       -1.363747   -0.575898    0.000052
C       -1.823845   -1.314509   -1.228134
H       -1.407454   -2.321872   -1.210927
H       -2.919008   -1.370504   -1.243374
H       -1.475449   -0.788168   -2.118611
C       -1.823061   -1.313898    1.228901
H       -1.406643   -2.321256    1.211952
H       -1.474152   -0.787076    2.118893
H       -2.918212   -1.369924    1.244838
Cl       0.406410    1.953526    0.000056
Ni       0.631767   -0.464554   -0.000413
H        0.647034   -1.905131   -0.000694
C        2.650089   -0.553382    0.685589
C        2.650600   -0.553164   -0.684975
H        2.711526   -1.480823    1.248113
H        2.774080    0.366872    1.252745
H        2.712444   -1.480342   -1.247887
H        2.775086    0.367350   -1.251599

22
Ni-M-t_044, G=-559.925338 a.u.
C       -0.999535    2.014341   -0.000456
H       -1.222537    3.072181   -0.000746
C       -1.825339    0.981334   -0.000442
H       -2.902078    1.137113   -0.000759
N       -1.340387   -0.390122   -0.000008
C       -1.851561   -1.088899   -1.227828
H       -1.509174   -2.124092   -1.211018
H       -2.947915   -1.065057   -1.243390
H       -1.465233   -0.589426   -2.118019
C       -1.852232   -1.088373    1.227840
H       -1.509749   -2.123547    1.211711
H       -1.466459   -0.588453    2.118022
H       -2.948595   -1.064615    1.242757
F        0.362853    1.768858   -0.000044
Ni       0.640691   -0.315836    0.000458
H        0.695704   -1.753042    0.000934
C        2.642212   -0.261025    0.684839
C        2.641485   -0.262515   -0.685628
H        2.786983   -1.177031    1.250918
H        2.676111    0.671288    1.246233
H        2.785508   -1.179147   -1.250886
H        2.674937    0.669187   -1.248081

22
Ni-M-t_045, G=-535.550083 a.u.
C       -0.691160    1.986800   -0.000080
H       -0.859170    3.069625   -0.000148
C       -1.734774    1.131156   -0.000115
H       -2.787214    1.399917   -0.000204
O        0.560628    1.582163    0.000034
N       -1.390740   -0.294963   -0.000018
C       -1.927154   -0.963487   -1.214966
H       -1.504570   -0.484550   -2.100053
H       -1.655930   -2.021553   -1.206623
H       -3.022170   -0.864777   -1.245672
C       -1.927387   -0.963363    1.214896
H       -1.504977   -0.484330    2.100015
H       -3.022409   -0.864657    1.245381
H       -1.656154   -2.021428    1.206718
Ni       0.595779   -0.315417    0.000128
H        0.592933   -1.810005    0.000237
C        2.584533   -0.303681    0.685483
C        2.584376   -0.303827   -0.685701
H        2.711852   -1.222105    1.250074
H        2.617139    0.632061    1.235427
H        2.711577   -1.222421   -1.250038
H        2.616850    0.631744   -1.235946

26
Ni-M-t_046, G=-575.195641 a.u.
C       -0.525778    2.016369   -0.071679
H       -0.497859    3.099819   -0.110412
C       -1.639289    1.292649   -0.036504
H       -2.623370    1.753225   -0.050774
O        0.694630    1.369671   -0.082758
N       -1.574693   -0.160839    0.012111
C       -2.283165   -0.724795   -1.183915
H       -1.781163   -0.390468   -2.093562
H       -2.259972   -1.813813   -1.131802
H       -3.324425   -0.379787   -1.197352
C        1.861635    2.212446    0.079171
H        1.860920    2.985875   -0.693147
H        1.862021    2.659668    1.076772
H        2.732131    1.570621   -0.046670
C       -2.244183   -0.642655    1.264888
H       -2.219459   -1.732782    1.285663
H       -1.715245   -0.247222    2.133851
H       -3.285450   -0.298143    1.287616
Ni       0.344523   -0.660571   -0.000744
H       -0.073816   -2.042846    0.039051
C        2.243774   -1.325784    0.671963
C        2.228112   -1.336294   -0.698166
H        2.042396   -2.226871    1.243825
H        2.637448   -0.480185    1.231885
H        2.012838   -2.246046   -1.251172
H        2.605529   -0.498161   -1.280200

30
Ni-M-t_047, G=-881.250667 a.u.
C       -0.206462    2.093678   -0.324121
H        0.014782    3.146287   -0.509840
C       -1.453291    1.620815   -0.317852
H       -2.293464    2.288318   -0.499789
N        0.966351    1.265213   -0.052583
P       -1.662578   -0.155989    0.000161
C        1.950031    1.473790   -1.154609
H        2.213470    2.535345   -1.252521
H        2.859592    0.910150   -0.937084
H        1.520760    1.123954   -2.095932
C        1.556488    1.742398    1.237359
H        2.485043    1.204012    1.433181
H        1.778173    2.816828    1.192700
H        0.851556    1.556062    2.049886
C       -2.662627   -0.822134   -1.389739
H       -2.847017   -1.886825   -1.218441
H       -3.621562   -0.298850   -1.464208
H       -2.117204   -0.710617   -2.330679
C       -2.737076   -0.318407    1.482484
H       -3.697674    0.181877    1.321950
H       -2.914537   -1.379878    1.679695
H       -2.244356    0.119563    2.354607
Ni       0.418574   -0.763752    0.117013
H       -0.248906   -2.063194    0.274600
C        2.370130   -1.647525    0.636370
C        2.099141   -2.006532   -0.647984
H        2.075607   -2.277755    1.472055
H        3.041223   -0.823532    0.860623
H        1.588669   -2.934702   -0.883290
H        2.511973   -1.455119   -1.489656

22
Ni-M-t_048, G=-858.526144 a.u.
C       -1.183259    1.939571   -0.000094
H       -1.631897    2.931354   -0.000170
C       -1.978040    0.864535   -0.000032
H       -3.066607    0.910191   -0.000062
N       -1.408940   -0.484930    0.000005
C       -1.881116   -1.203701   -1.218278
H       -1.501698   -2.226575   -1.209619
H       -2.980420   -1.216481   -1.245487
H       -1.508784   -0.682819   -2.102429
C       -1.881636   -1.203886    1.217972
H       -1.502205   -2.226753    1.209318
H       -1.509678   -0.683143    2.102363
H       -2.980951   -1.216672    1.244716
S        0.564771    1.838489   -0.000031
Ni       0.595109   -0.449963    0.000246
H        0.553609   -1.953527    0.000643
C        2.592037   -0.587639    0.686394
C        2.591665   -0.588273   -0.686771
H        2.606186   -1.516789    1.247281
H        2.761455    0.327064    1.245902
H        2.605502   -1.517847   -1.246960
H        2.760769    0.326011   -1.247062

26
Ni-M-t_049, G=-898.177925 a.u.
C       -0.677574    2.068429   -0.355804
H       -0.789344    3.138541   -0.504310
C       -1.726036    1.287026   -0.111509
H       -2.734133    1.698414   -0.056029
N       -1.635092   -0.153080    0.090312
C       -2.442063   -0.829309   -0.983437
H       -2.439171   -1.904440   -0.804048
H       -3.473842   -0.456739   -0.968464
H       -1.996957   -0.618463   -1.957551
C       -2.234386   -0.467454    1.431591
H       -2.236703   -1.548360    1.572918
H       -1.635990    0.001978    2.214499
H       -3.262104   -0.086550    1.483075
S        0.944069    1.375359   -0.582617
C        1.891963    2.175522    0.775572
H        1.486869    1.905117    1.751734
H        2.925835    1.834917    0.681981
H        1.865174    3.258099    0.633729
Ni       0.249773   -0.821243    0.017905
H       -0.306051   -2.133674    0.328084
C        2.129535   -1.644085    0.623938
C        1.962679   -1.887395   -0.713394
H        1.863779   -2.388784    1.368465
H        2.708745   -0.793817    0.975272
H        1.553270   -2.829667   -1.065617
H        2.392818   -1.232373   -1.467138

18
Ni-M-t_050, G=-782.051975 a.u.
C       -0.664973    2.109689    0.000152
H       -0.770296    3.201919    0.000412
C       -1.863089    1.274613    0.000137
H       -2.850978    1.726731    0.000600
O        0.483491    1.627370   -0.000100
P       -1.493957   -0.364613   -0.000656
C       -2.941141   -1.470134    0.000267
H       -3.873472   -0.900289    0.000417
H       -2.896243   -2.115253   -0.884851
H       -2.895510   -2.114500    0.885908
Ni       0.694852   -0.388114    0.000287
H        0.708595   -1.843105    0.000359
C        2.763375   -0.384518    0.682287
C        2.763072   -0.384388   -0.682718
H        2.887539   -1.304435    1.247268
H        2.773039    0.549619    1.240869
H        2.886964   -1.304432   -1.247546
H        2.772457    0.549587   -1.241580

14
Ni-M-t_051, G=-798.989107 a.u.
C       -1.523806    1.571645    0.000014
H       -2.023371    2.548278    0.000041
C       -2.339042    0.327136    0.000090
H       -3.426801    0.391643    0.000188
O       -0.294371    1.502309   -0.000075
S       -1.580315   -1.125702    0.000030
Ni       0.533121   -0.358451   -0.000100
H        0.989268   -1.732858   -0.000088
C        2.504698    0.207776    0.683987
C        2.504824    0.207864   -0.683723
H        2.874064   -0.644276    1.248491
H        2.272449    1.111997    1.244207
H        2.874284   -0.644096   -1.248302
H        2.272682    1.112182   -1.243831

14
Ni-M-t_052, G=-861.238456 a.u.
C       -2.296610    0.587562    0.000062
H       -3.373852    0.633026    0.000122
C       -1.375008    1.571795   -0.000072
H       -1.740647    2.605011   -0.000094
O       -0.076565    1.410383   -0.000172
Cl      -1.618082   -1.073704    0.000097
Ni       0.548888   -0.380491   -0.000129
H        1.016281   -1.786487   -0.000083
C        2.407692    0.191947    0.690387
C        2.408109    0.191571   -0.689963
H        2.810112   -0.644023    1.254031
H        2.181235    1.102030    1.238055
H        2.810830   -0.644612   -1.253073
H        2.182000    1.101453   -1.238110

14
Ni-M-t_053, G=-500.861446 a.u.
C       -2.365110   -0.041687   -0.000084
H       -3.392283   -0.363550   -0.000179
C       -1.744819    1.146839   -0.000068
H       -2.346811    2.060063   -0.000148
O       -0.433288    1.277653    0.000039
F       -1.455763   -1.151954    0.000045
Ni       0.392072   -0.427570    0.000051
H        1.005957   -1.778405    0.000078
C        2.164625    0.336266    0.691479
C        2.164735    0.335972   -0.691600
H        2.657341   -0.450356    1.254236
H        1.845818    1.218821    1.238392
H        2.657520   -0.450892   -1.253956
H        1.846012    1.218289   -1.238947

18
Ni-M-t_054, G=-516.125162 a.u.
C        1.039207    1.812626    0.081439
H        1.317196    2.867069    0.160327
C        1.983594    0.870706   -0.092984
H        3.049977    0.974693   -0.239570
O       -0.245728    1.514913    0.154494
O        1.452248   -0.441510   -0.274243
C        2.274730   -1.505375    0.225583
H        3.257465   -1.450030   -0.256465
H        2.389973   -1.423694    1.311998
H        1.780242   -2.438906   -0.038161
Ni      -0.483997   -0.347174   -0.076025
H       -0.644570   -1.822815   -0.228583
C       -2.459943   -0.089871   -0.617457
C       -2.372969   -0.248860    0.750237
H       -2.716527   -0.921193   -1.266533
H       -2.456495    0.903999   -1.054981
H       -2.563115   -1.209481    1.218509
H       -2.302105    0.618660    1.399242

22
Ni-M-t_055, G=-822.194272 a.u.
C        0.280253    2.173031    0.000189
H        0.218581    3.270215    0.000312
C        1.510195    1.565244    0.000221
H        2.438896    2.127807    0.000375
O       -0.868012    1.558302    0.000006
C        2.288166   -0.918104    1.441664
H        1.839089   -0.548692    2.367506
H        2.218712   -2.010285    1.427941
H        3.343652   -0.624041    1.417581
C        2.288603   -0.917804   -1.441537
H        1.839791   -0.548215   -2.367438
H        3.344079   -0.623735   -1.417088
H        2.219158   -2.009989   -1.428052
P        1.378222   -0.207112   -0.000002
Ni      -0.810140   -0.366023   -0.000244
H       -0.645869   -1.846455   -0.000477
C       -2.864222   -0.482744   -0.681135
C       -2.863887   -0.483229    0.681494
H       -2.919551   -1.407212   -1.248125
H       -2.929067    0.449972   -1.234292
H       -2.918923   -1.407999    1.248017
H       -2.928508    0.449184    1.235192

18
Ni-M-t_056, G=-839.129805 a.u.
C        1.893043    1.207714   -0.075879
H        2.897714    1.598765   -0.181011
C        0.803897    1.946874    0.275216
H        0.943727    3.002847    0.539941
O       -0.423652    1.509213    0.320908
S        1.551295   -0.451324   -0.596188
C        2.149736   -1.501683    0.799531
H        1.715114   -1.166759    1.742498
H        1.852252   -2.531283    0.587378
H        3.239309   -1.431679    0.841220
Ni      -0.651007   -0.320884   -0.164840
H       -0.769982   -1.757662   -0.526845
C       -2.715425   -0.047830   -0.497276
C       -2.516395   -0.395668    0.813989
H       -2.997854   -0.785830   -1.241702
H       -2.743810    0.997345   -0.791781
H       -2.639644   -1.420412    1.150955
H       -2.389267    0.370454    1.573137

18
Ni-M-t_057, G=-900.863892 a.u.
C        1.777816    1.535438   -0.000008
H        2.413501    2.409421   -0.000015
C        2.207593    0.279218    0.000014
H        3.263589    0.030943    0.000023
O        1.339003   -0.793347    0.000037
C        1.987352   -2.111390   -0.000051
H        2.594616   -2.201787    0.902707
H        1.186333   -2.844656    0.000064
H        2.594371   -2.201791   -0.902973
Cl       0.055183    1.882262   -0.000018
Ni      -0.610132   -0.467736    0.000036
H       -0.882724   -1.879445    0.000079
C       -2.572343   -0.258908   -0.689660
C       -2.572388   -0.258861    0.689587
H       -2.798987   -1.161044   -1.251252
H       -2.553083    0.670592   -1.255389
H       -2.799067   -1.160952    1.251237
H       -2.553170    0.670685    1.255242

18
Ni-M-t_058, G=-540.498324 a.u.
C        1.357215    1.820466    0.008095
H        1.691678    2.846418    0.016192
C        2.061877    0.698452   -0.015942
H        3.144676    0.669317   -0.029277
O        1.393767   -0.513095   -0.037185
C        2.228361   -1.714066    0.031268
H        2.749044   -1.728438    0.990948
H        1.548636   -2.557825   -0.052876
H        2.929725   -1.699775   -0.805486
F       -0.026789    1.690952    0.020503
Ni      -0.558396   -0.347555   -0.009263
H       -0.787060   -1.764711   -0.025624
C       -2.507738   -0.120478   -0.681260
C       -2.496869   -0.135954    0.698026
H       -2.760116   -1.008767   -1.253895
H       -2.463119    0.817994   -1.232147
H       -2.740620   -1.036942    1.254340
H       -2.443871    0.789943    1.269025

26
Ni-M-t_059, G=-861.837677 a.u.
C       -0.233772    2.177933    0.000190
H       -0.038076    3.246739    0.000288
C       -1.453948    1.634058    0.000164
H       -2.326272    2.281829    0.000267
O        0.903490    1.391819    0.000108
C       -2.571666   -0.657188   -1.463044
H       -2.062060   -0.350806   -2.380377
H       -2.689908   -1.744815   -1.474119
H       -3.560608   -0.188899   -1.425770
C        2.155928    2.125695   -0.000169
H        2.220887    2.742172   -0.900368
H        2.221081    2.742476    0.899807
H        2.952918    1.385203   -0.000119
C       -2.571699   -0.657480    1.462875
H       -2.689937   -1.745110    1.473733
H       -2.062114   -0.351278    2.380280
H       -3.560643   -0.189188    1.425674
P       -1.572171   -0.173052   -0.000024
Ni       0.563876   -0.676795   -0.000017
H        0.024785   -2.024431   -0.000068
C        2.493954   -1.437774    0.681365
C        2.493997   -1.437814   -0.681287
H        2.212087   -2.322566    1.245229
H        2.917493   -0.615850    1.254965
H        2.212149   -2.322638   -1.245110
H        2.917578   -0.615931   -1.254916

18
Ni-M-t_060, G=-839.105811 a.u.
C        1.555270    1.666762   -0.007837
H        2.137711    2.584007   -0.009694
C        2.191011    0.495868   -0.079424
H        3.259587    0.329797   -0.150291
O        1.414698   -0.678771   -0.127918
C        2.140850   -1.893700    0.132751
H        2.482912   -1.909716    1.172880
H        1.454000   -2.714849   -0.054781
H        2.998468   -1.951388   -0.546279
S       -0.192593    1.788047    0.070847
Ni      -0.534849   -0.474450   -0.030251
H       -0.696961   -1.966972   -0.074836
C       -2.498782   -0.344479   -0.683313
C       -2.474386   -0.392788    0.698152
H       -2.653808   -1.243205   -1.271709
H       -2.577182    0.603214   -1.206788
H       -2.612902   -1.330344    1.227048
H       -2.535931    0.515487    1.289292

22
Ni-M-t_061, G=-878.755870 a.u.
C        1.496013    1.596592   -0.430211
H        2.002850    2.527133   -0.660524
C        2.185452    0.487220   -0.167757
H        3.269902    0.437986   -0.163747
O        1.551457   -0.705193    0.126670
C        2.442007   -1.847663    0.349372
H        3.172789   -1.577152    1.114379
H        1.811278   -2.661754    0.693701
H        2.929661   -2.105521   -0.593148
S       -0.277986    1.558123   -0.525919
C       -0.763016    2.547936    0.949986
H       -0.371491    3.560668    0.834926
H       -1.854881    2.590775    0.958417
H       -0.388728    2.092476    1.867757
Ni      -0.421393   -0.775906    0.023602
H       -0.382196   -2.202123    0.313957
C       -2.317006   -1.205748   -0.781629
C       -2.444832   -0.903491    0.556214
H       -2.265622   -2.236079   -1.121161
H       -2.462788   -0.448384   -1.548285
H       -2.502568   -1.687894    1.305464
H       -2.714789    0.097737    0.882898

18
Ni-M-t_062, G=-1105.018148 a.u.
C       -1.181478    2.067211   -0.004316
H       -1.575767    3.083984   -0.008256
C       -2.126287    0.986453   -0.004726
H       -3.192196    1.203782   -0.008584
S        0.474536    1.904799    0.001809
P       -1.476239   -0.571940    0.001243
C       -2.743077   -1.880666    0.000270
H       -3.749923   -1.456006   -0.001954
H       -2.602717   -2.513144   -0.883971
H       -2.605890   -2.511388    0.886248
Ni       0.685632   -0.500676    0.003644
H        0.602708   -1.968977    0.002995
C        2.785027   -0.664583    0.676254
C        2.779057   -0.677551   -0.686551
H        2.795799   -1.588988    1.247742
H        2.914242    0.261448    1.233070
H        2.785757   -1.612566   -1.240409
H        2.901841    0.237925   -1.262083

22
Ni-M-t_063, G=-1206.932736 a.u.
C       -0.934014    2.266740   -0.000134
H       -1.116552    3.335198   -0.000226
C       -1.848963    1.302927   -0.000147
H       -2.897653    1.599337   -0.000242
P       -1.395867   -0.466611   -0.000008
C       -2.236251   -1.187266   -1.465763
H       -2.056818   -2.266392   -1.482242
H       -3.314523   -1.003041   -1.424147
H       -1.829621   -0.751498   -2.382360
C       -2.237187   -1.187191    1.465246
H       -2.057731   -2.266309    1.481916
H       -1.831165   -0.751348    2.382077
H       -3.315438   -1.003000    1.422911
Cl       0.806963    1.918346    0.000007
Ni       0.806420   -0.502374    0.000425
H        0.537288   -1.926956    0.000562
C        2.860511   -0.851860    0.681205
C        2.860012   -0.851785   -0.681859
H        2.766925   -1.775580    1.245949
H        3.102710    0.044686    1.248452
H        2.766069   -1.775505   -1.246542
H        3.101727    0.044779   -1.249287

22
Ni-M-t_064, G=-1145.172403 a.u.
C       -0.806805    2.243315    0.000137
H       -1.002080    3.316293    0.000190
C       -1.842736    1.373507    0.000073
H       -2.879125    1.707123    0.000094
P       -1.396686   -0.368993   -0.000030
C       -2.239997   -1.143576   -1.447437
H       -2.060628   -2.222571   -1.444900
H       -3.318648   -0.953514   -1.417419
H       -1.830244   -0.722186   -2.369490
C       -2.240070   -1.143711    1.447264
H       -2.060829   -2.222727    1.444547
H       -1.830246   -0.722523    2.369378
H       -3.318698   -0.953508    1.417292
S        0.891136    1.805963    0.000120
Ni       0.781712   -0.482580   -0.000028
H        0.500734   -1.961174   -0.000240
C        2.819158   -0.815847    0.682170
C        2.819379   -0.814552   -0.682213
H        2.721340   -1.739367    1.244810
H        3.053455    0.083002    1.245208
H        2.721699   -1.737138   -1.246416
H        3.053880    0.085212   -1.243693

26
Ni-M-t_065, G=-1184.824190 a.u.
C       -0.426131    2.261498   -0.288053
H       -0.348716    3.342715   -0.381755
C       -1.590827    1.630531   -0.106051
H       -2.516538    2.203875   -0.058505
P       -1.627216   -0.187711    0.067916
C       -2.737986   -0.806425   -1.259241
H       -2.858133   -1.888023   -1.148893
H       -3.720226   -0.327015   -1.196131
H       -2.299421   -0.601600   -2.239588
C       -2.521336   -0.507149    1.640807
H       -2.643006   -1.586955    1.767296
H       -1.944993   -0.120079    2.485440
H       -3.507735   -0.032089    1.629127
S        1.106656    1.370923   -0.540535
C        2.178963    2.096150    0.763355
H        3.171066    1.657335    0.635050
H        2.248965    3.174743    0.605461
H        1.790421    1.876625    1.758820
Ni       0.463905   -0.828881   -0.026874
H       -0.226466   -2.104659    0.210905
C        2.306910   -1.826714    0.668768
C        2.304305   -1.847606   -0.692735
H        1.908803   -2.654000    1.248442
H        2.842190   -1.058222    1.222291
H        1.887674   -2.688629   -1.241113
H        2.845130   -1.106181   -1.275676

14
Ni-M-t_066, G=-1184.226313 a.u.
C        2.385702   -0.193895    0.000052
H        3.435455   -0.486154   -0.000014
C        2.132180    1.117400   -0.000034
H        2.841246    1.932866   -0.000108
S        1.248648   -1.528321    0.000367
Cl       0.447752    1.681055    0.000026
Ni      -0.670769   -0.463937   -0.000568
H       -1.162848   -1.822664   -0.000610
C       -2.541098    0.222830   -0.686875
C       -2.540254    0.222593    0.688115
H       -2.941065   -0.613720   -1.251647
H       -2.331250    1.128175   -1.251319
H       -2.939625   -0.614226    1.252908
H       -2.329693    1.127604    1.252816

18
Ni-M-t_067, G=-1162.107616 a.u.
C        2.162569    0.667610   -0.460646
C        2.335781   -0.624874   -0.129144
S        0.522879    1.341930   -0.555380
S        1.094474   -1.784582    0.307066
C        0.480924    2.410910    0.942539
H        1.242035    3.188694    0.847244
H       -0.503745    2.883094    0.993336
H        0.660241    1.812049    1.837136
H        2.978508    1.325530   -0.743127
H        3.349308   -1.027704   -0.125321
Ni      -0.731809   -0.589861    0.048842
H       -1.326596   -1.873559    0.422511
C       -2.577785   -0.041573   -0.827835
C       -2.581825    0.344172    0.490690
H       -3.001921   -0.990997   -1.138799
H       -2.332530    0.661256   -1.619677
H       -3.013373   -0.285748    1.262182
H       -2.356902    1.368467    0.776350

18
Ni-M-t_068, G=-1223.856582 a.u.
C        2.186960    0.775252   -0.126261
H        3.273215    0.815349   -0.159876
C        1.496649    1.886793    0.105617
H        1.928021    2.866534    0.273132
S        1.446642   -0.789555   -0.550227
C        2.147765   -1.905058    0.736811
H        1.742460   -2.897276    0.529142
H        3.233290   -1.920646    0.620123
H        1.863775   -1.575282    1.736053
Cl      -0.264796    1.913211    0.166665
Ni      -0.732802   -0.458691   -0.104122
H       -0.829605   -1.893525   -0.230178
C       -2.821405   -0.377960   -0.567355
C       -2.674888   -0.496048    0.790328
H       -2.993779   -1.248575   -1.194258
H       -2.941189    0.594258   -1.042018
H       -2.731437   -1.464645    1.279792
H       -2.681516    0.377575    1.438985

20
Ni-M-t_069, G=-1039.211422 a.u.
C       -1.159657   -0.755377   -0.000182
C       -1.426081    0.606019    0.000033
C       -2.740246    1.060772    0.000291
C       -3.768928    0.114529    0.000330
C       -3.484204   -1.253335    0.000112
C       -2.161488   -1.706548   -0.000151
H       -2.953554    2.124368    0.000457
H       -4.798740    0.455763    0.000534
H       -4.291921   -1.977512    0.000147
H       -1.910328   -2.761795   -0.000328
F        0.169092   -1.168283   -0.000442
Cl      -0.070499    1.756206   -0.000014
Ni       1.688224    0.281472   -0.000414
H        2.622118    1.371570   -0.000487
C        3.243021   -0.910724   -0.689061
C        3.242495   -0.909985    0.690637
H        3.915770   -0.270466   -1.253407
H        2.719960   -1.684137   -1.249867
H        3.914694   -0.269174    1.255014
H        2.718929   -1.682882    1.251688

22
Ni-M-t_070, G=-1015.887800 a.u.
C       -3.502708    1.257151    0.000041
C       -4.163734    0.004310    0.000049
C       -3.592060   -1.250462    0.000032
C       -2.154763    1.554215    0.000016
C       -2.215679   -1.569217    0.000004
C       -1.004297    0.703473   -0.000008
C       -1.144046   -0.716080   -0.000011
H       -4.158964    2.123924    0.000057
H       -5.249684    0.042950    0.000070
H       -4.265795   -2.102304    0.000041
H       -1.906558    2.612120    0.000015
H       -1.953927   -2.624521   -0.000007
F        0.064438   -1.399233   -0.000033
S        0.540194    1.441382   -0.000042
Ni       1.888088   -0.476864   -0.000088
H        2.584588   -1.764415   -0.000182
C        3.695607    0.282199    0.691730
C        3.695669    0.282495   -0.691401
H        4.173218   -0.517454    1.250370
H        3.415108    1.170402    1.252953
H        4.173337   -0.516939   -1.250306
H        3.415247    1.170925   -1.252302

20
Ni-M-t_071, G=-977.473683 a.u.
C       -1.148002   -0.733310   -0.000086
C       -1.328103    0.646631    0.000031
C       -2.667824    1.079910    0.000136
C       -3.720310    0.165397    0.000122
C       -3.476111   -1.211676    0.000001
C       -2.158507   -1.675881   -0.000106
H       -2.867784    2.147209    0.000228
H       -4.742808    0.532461    0.000205
H       -4.298218   -1.920426   -0.000012
H       -1.916166   -2.733637   -0.000202
F        0.171999   -1.199447   -0.000195
S        0.033365    1.788275    0.000061
Ni       1.630041    0.307970   -0.000219
H        2.498057    1.458512   -0.000113
C        3.144558   -0.955197   -0.687600
C        3.143948   -0.955221    0.688361
H        3.820774   -0.322863   -1.254829
H        2.613268   -1.721481   -1.248139
H        3.819784   -0.322838    1.255989
H        2.612205   -1.721391    1.248627

24
Ni-M-t_072, G=-1017.112781 a.u.
C        1.151141   -0.923389    0.114665
C        1.393392    0.407259   -0.209573
C        2.726355    0.808556   -0.369499
C        3.756139   -0.112531   -0.173866
C        3.467701   -1.438676    0.161232
C        2.143883   -1.864102    0.306494
H        2.950664    1.832955   -0.650974
H        4.786588    0.204715   -0.295115
H        4.272590   -2.152436    0.303316
H        1.889281   -2.888299    0.556567
F       -0.176107   -1.332780    0.245784
S        0.027900    1.543293   -0.488791
C        0.036071    2.564673    1.048536
H        0.961661    3.142688    1.068961
H       -0.818517    3.240447    0.971610
H       -0.049189    1.939461    1.937775
Ni      -1.656582    0.090922   -0.148450
H       -2.558971    1.184354   -0.400981
C       -3.237423   -1.007985    0.733825
C       -3.225384   -1.263330   -0.612763
H       -3.907081   -0.267012    1.162060
H       -2.711655   -1.656274    1.432789
H       -3.880373   -0.730768   -1.296735
H       -2.683386   -2.116169   -1.018384

26
Ni-M-t_073, G=-1072.692023 a.u.
C       -4.170036   -0.209566    0.056741
C       -3.540650   -1.416923    0.179107
C       -2.143663   -1.680242    0.093598
C       -3.551698    1.049382   -0.191940
C       -1.086890   -0.819990   -0.014133
C       -2.229663    1.400025   -0.232036
C       -1.010759    0.634192   -0.028955
H       -5.254776   -0.204614    0.117239
H       -4.162259   -2.294518    0.331952
H       -1.879174   -2.733248    0.137860
H       -4.243098    1.868426   -0.375836
H       -2.054888    2.443150   -0.464368
N        0.162544    1.239449    0.092817
C        0.185055    2.710674    0.206896
H       -0.582535    3.069068    0.900969
H        1.155350    3.018125    0.586954
H        0.036216    3.186805   -0.770917
Cl       0.489192   -1.641451   -0.080886
Ni       1.841143    0.303394    0.013907
H        2.548657    1.550776   -0.003776
C        3.639291   -0.549143   -0.719207
C        3.656106   -0.576054    0.652729
H        4.123343    0.249371   -1.273867
H        3.321450   -1.413186   -1.298886
H        4.153258    0.200982    1.226177
H        3.349815   -1.461777    1.205636

26
Ni-M-t_074, G=-712.338343 a.u.
C       -3.993406   -0.482785    0.000093
C       -3.276610   -1.648419   -0.000161
C       -1.859651   -1.788725   -0.000198
C       -3.482531    0.849261    0.000390
C       -0.908746   -0.820943   -0.000087
C       -2.196374    1.323224    0.000360
C       -0.927959    0.626909    0.000015
H       -5.076172   -0.570515    0.000110
H       -3.833475   -2.580717   -0.000334
H       -1.468268   -2.802933   -0.000359
H       -4.246266    1.623391    0.000697
H       -2.112449    2.402843    0.000678
N        0.239789    1.254036   -0.000171
C        0.267557    2.724307   -0.000430
H       -0.224228    3.129839    0.892314
H        1.301383    3.057918   -0.001276
H       -0.225573    3.129555   -0.892554
F        0.387402   -1.319556   -0.000178
Ni       1.821102    0.188448   -0.000062
H        2.678254    1.335288    0.000357
C        3.438630   -0.960173   -0.685918
C        3.438591   -0.959881    0.686537
H        4.070257   -0.282342   -1.252911
H        2.956839   -1.758110   -1.248638
H        4.070033   -0.281935    1.253594
H        2.956668   -1.757731    1.249262

34
Ni-M-t_075, G=-747.007483 a.u.
C        3.193400   -1.507091   -0.657517
C        1.823283   -1.642606   -0.269488
C        0.899752   -0.702156    0.094005
C        4.001776   -0.412900   -0.540172
C        1.085605    0.751352    0.126086
C        3.634472    0.859691   -0.009315
C        2.395933    1.352397    0.289179
H        3.650387   -2.418629   -1.033661
H        1.475951   -2.669219   -0.293509
H        5.041950   -0.527672   -0.832231
H        4.460124    1.548279    0.155878
C        0.086146    2.950071    0.128126
H        0.778023    3.327771   -0.634299
H       -0.897509    3.374849   -0.050349
H        0.432192    3.289411    1.113294
H        2.379987    2.370310    0.662450
C       -0.879322   -2.431203   -0.020763
H       -0.725583   -2.502570   -1.099307
H       -0.336361   -3.241289    0.481127
H       -1.939626   -2.563472    0.201252
C       -0.598595   -1.055832    1.958249
H       -0.323700   -0.069184    2.332492
H       -1.637009   -1.259454    2.227518
H        0.047256   -1.814334    2.416625
N       -0.010896    1.485068    0.077894
N       -0.463117   -1.094926    0.462633
Ni      -1.634376    0.528554   -0.191811
H       -2.284571    1.774122   -0.560128
C       -3.598751   -0.240355    0.029447
C       -3.216257   -0.379057   -1.279205
H       -4.174782    0.618311    0.361277
H       -3.533128   -1.070508    0.729019
H       -3.473488    0.367836   -2.023788
H       -2.824140   -1.318926   -1.658426

24
Ni-M-t_076, G=-649.047254 a.u.
C        3.333446   -1.327451   -0.000013
C        2.075858   -1.842649    0.000004
C        0.955436   -0.937859    0.000009
C        1.215099    0.555836   -0.000001
C        2.589175    1.022260   -0.000021
C        3.590039    0.107803   -0.000025
H        4.189913   -1.995490   -0.000018
H        1.874509   -2.908269    0.000013
H        2.811985    2.081869   -0.000029
H        4.623550    0.439706   -0.000037
O       -0.235755   -1.315139    0.000018
N        0.120461    1.262898    0.000015
C        0.107282    2.721102    0.000001
H       -0.451497    3.053852   -0.880500
H       -0.451419    3.053870    0.880545
H        1.100981    3.170028   -0.000050
Ni      -1.505305    0.218459    0.000037
H       -2.341123    1.407441    0.000059
C       -3.194845   -0.896168    0.683754
C       -3.194854   -0.896033   -0.683875
H       -3.807471   -0.199276    1.248536
H       -2.705206   -1.690996    1.242748
H       -3.807467   -0.199043   -1.248548
H       -2.705216   -1.690774   -1.242994

26
Ni-M-t_077, G=-687.972769 a.u.
C       -3.133638   -1.699842    0.000036
C       -1.744695   -1.814998   -0.000081
C       -0.731753   -0.835462   -0.000124
C       -3.927676   -0.557182    0.000137
C       -0.923959    0.633786   -0.000011
C       -3.477635    0.767754    0.000144
C       -2.188111    1.283047    0.000076
H       -3.669174   -2.647896    0.000043
H       -1.338886   -2.823760   -0.000159
H       -5.004379   -0.705899    0.000211
H       -4.261827    1.523507    0.000214
O        0.494347   -1.229449   -0.000258
N        0.236997    1.302696    0.000000
H       -2.143058    2.366464    0.000096
C        0.230456    2.760143    0.000061
H       -0.276923    3.163643   -0.888983
H       -0.276976    3.163559    0.889112
H        1.257945    3.116299    0.000108
Ni       1.768410    0.200667   -0.000297
H        2.689965    1.349559   -0.000416
C        3.313071   -1.023785   -0.686610
C        3.312659   -1.023241    0.687676
H        3.983870   -0.384881   -1.252219
H        2.777809   -1.790431   -1.239951
H        3.983052   -0.383944    1.253322
H        2.777031   -1.789513    1.241177

30
Ni-M-t_078, G=-727.601418 a.u.
C       -3.340867   -1.513356   -0.003882
C       -1.926988   -1.662408   -0.002110
C       -0.921930   -0.729102    0.000392
C       -4.079825   -0.361435   -0.001742
C       -1.007816    0.732799    0.000765
C       -3.571368    0.963072    0.002674
C       -2.277721    1.418371    0.003746
H       -3.890757   -2.450506   -0.006860
H       -1.610971   -2.697966   -0.003290
H       -5.161203   -0.462957   -0.003060
H       -4.326442    1.745748    0.005454
O        0.398731   -1.143394    0.002059
N        0.137631    1.403845   -0.000820
H       -2.192477    2.496936    0.007468
C        0.115902    2.874800   -0.001649
H        1.136819    3.244132   -0.006237
H       -0.393915    3.263856   -0.891748
H       -0.386240    3.264975    0.892353
C        0.712912   -2.554770    0.004137
H        0.318609   -3.029531   -0.897699
H        1.797792   -2.620232    0.007363
H        0.313394   -3.027900    0.904522
Ni       1.750745    0.410477   -0.000694
H        2.518000    1.623632   -0.002554
C        3.506466   -0.522848   -0.687212
C        3.507947   -0.520193    0.685832
H        4.030522    0.242485   -1.251807
H        3.168257   -1.383767   -1.260215
H        4.033276    0.247256    1.246347
H        3.170940   -1.378844    1.262950

34
Ni-M-t_079, G=-1033.634397 a.u.
C        3.372111   -1.238313   -0.933407
C        2.032431   -1.498211   -0.498859
C        1.078604   -0.648946   -0.008283
C        4.117563   -0.120656   -0.690685
C        1.173574    0.802673    0.166170
C        3.709417    1.033215    0.049882
C        2.461944    1.424980    0.440825
H        3.861102   -2.060245   -1.450155
H        1.738736   -2.539689   -0.604752
H        5.149312   -0.124892   -1.032105
H        4.514664    1.713388    0.319361
C        0.135347    2.953960    0.450514
H        0.819920    3.445718   -0.251109
H       -0.851645    3.391998    0.340597
H        0.483787    3.146056    1.473552
H        2.417867    2.357413    0.992433
C       -0.799217   -2.946151   -0.249976
H       -0.714092   -2.935396   -1.340626
H       -0.065095   -3.644111    0.165743
H       -1.797210   -3.313613    0.011648
C       -0.532674   -1.501736    2.259344
H       -0.333151   -0.547864    2.755288
H       -1.498986   -1.875893    2.612681
H        0.248177   -2.220327    2.527013
N        0.052251    1.506307    0.183540
P       -0.614422   -1.245308    0.429819
Ni      -1.666594    0.714995   -0.251479
H       -2.114708    2.046832   -0.683564
C       -3.749851    0.244373   -0.135908
C       -3.309230   -0.016741   -1.406247
H       -4.214133    1.193259    0.113903
H       -3.828732   -0.544490    0.607769
H       -3.410956    0.718646   -2.198402
H       -3.029762   -1.021880   -1.710161

24
Ni-M-t_080, G=-972.006361 a.u.
C        1.193106   -0.901836   -0.058250
C        1.271643    0.594485   -0.027984
C        2.587516    1.205630    0.082709
C        3.694108    0.426315    0.174488
C        3.605693   -1.016505    0.151063
C        2.402844   -1.654429    0.049257
H        2.679361    2.282275    0.135736
H        4.671495    0.886249    0.281538
H        4.521154   -1.596338    0.220727
H        2.338443   -2.737093    0.034244
N        0.140364    1.252033   -0.098036
C        0.104786    2.712592   -0.202275
H        1.039570    3.142153   -0.564109
H       -0.703805    2.979816   -0.885582
H       -0.146043    3.132459    0.779049
S       -0.283833   -1.658395   -0.273993
Ni      -1.541068    0.309226    0.003578
H       -2.207504    1.575963    0.310782
C       -3.332598   -0.519639    0.905942
C       -3.459739   -0.556409   -0.454786
H       -3.757826    0.289204    1.491712
H       -2.947495   -1.373780    1.459618
H       -3.975972    0.236553   -0.989975
H       -3.206848   -1.446920   -1.024768

26
Ni-M-t_081, G=-1010.932774 a.u.
C        4.154209   -0.271067    0.004587
C        3.476048   -1.469361   -0.117236
C        2.092055   -1.705447   -0.100650
C        3.566169    0.994823    0.164109
C        0.990573   -0.850877   -0.012047
C        2.236479    1.369509    0.167134
C        1.020771    0.622473    0.008666
H        5.240633   -0.307880   -0.004317
H        4.088653   -2.363121   -0.219612
H        1.815146   -2.754629   -0.171370
H        4.265658    1.817680    0.302858
H        2.090060    2.430846    0.324978
N       -0.155771    1.250946   -0.089714
C       -0.158024    2.714875   -0.186790
H        0.554728    3.069008   -0.943817
H       -1.153731    3.044223   -0.468319
H        0.097034    3.187827    0.773391
S       -0.571026   -1.596088    0.035071
Ni      -1.812554    0.302097    0.002312
H       -2.563510    1.582729    0.028413
C       -3.574556   -0.590030    0.737553
C       -3.596198   -0.614123   -0.636971
H       -4.062586    0.203468    1.293945
H       -3.249944   -1.455270    1.308030
H       -4.099744    0.161427   -1.205078
H       -3.289225   -1.498894   -1.187098

30
Ni-M-t_082, G=-1050.578135 a.u.
C       -4.108225   -0.173123   -0.560826
C       -3.407024   -1.310429   -0.842009
C       -2.043971   -1.591591   -0.513889
C       -3.621034    0.983850    0.123493
C       -1.047670   -0.763121   -0.071258
C       -2.342301    1.345035    0.436828
C       -1.077909    0.684201    0.141175
H       -5.161531   -0.157764   -0.827857
H       -3.946085   -2.126867   -1.314887
H       -1.750897   -2.627983   -0.664114
H       -4.387481    1.696354    0.420392
H       -2.246882    2.288661    0.962093
N        0.062554    1.352189    0.150214
C        0.023627    2.808819    0.376665
H       -0.243940    3.038082    1.416552
H        1.008099    3.223572    0.183503
H       -0.699572    3.295377   -0.287909
S        0.563528   -1.542623    0.176261
C        0.615958   -1.666502    2.014036
H        1.597578   -2.070982    2.272133
H        0.486080   -0.685425    2.473985
H       -0.159460   -2.359006    2.346111
Ni       1.740079    0.464233   -0.205429
H        2.362441    1.758065   -0.421312
C        3.356636   -0.306685   -1.360082
C        3.725954   -0.293779   -0.040438
H        3.619014    0.509564   -2.026240
H        2.959036   -1.205626   -1.825024
H        4.295606    0.530574    0.377970
H        3.647202   -1.188525    0.572781

24
Ni-M-t_083, G=-1034.240950 a.u.
C        1.284405   -0.841919   -0.017956
C        1.235035    0.572554   -0.006011
C        2.519687    1.187558    0.032369
C        3.694118    0.442312    0.044615
C        3.676449   -0.954643    0.023280
C        2.440947   -1.603597   -0.007415
H        2.586489    2.267944    0.054660
H        4.644906    0.968825    0.073487
H        4.596358   -1.530110    0.033233
H        2.374081   -2.687012   -0.021133
N        0.045309    1.256956   -0.039406
C        0.156580    2.713281   -0.056625
H        0.753392    3.062932   -0.913353
H       -0.833968    3.156069   -0.136517
H        0.631000    3.104385    0.857784
Cl      -0.286922   -1.685315   -0.050313
Ni      -1.577899    0.339217    0.019397
H       -2.251491    1.603952    0.130284
C       -3.322157   -0.555767    0.716725
C       -3.351474   -0.504055   -0.662280
H       -3.821968    0.195529    1.320026
H       -3.007284   -1.455020    1.240284
H       -3.871532    0.292299   -1.185716
H       -3.059822   -1.360546   -1.265190

32
Ni-M-t_084, G=-708.541317 a.u.
C       -2.653384   -0.918729    0.000021
C       -1.336761   -0.477646    0.000009
C       -0.998409    0.899631    0.000011
C       -2.084712    1.815495    0.000015
C       -3.402420    1.365068    0.000029
C       -3.706890    0.001765    0.000033
H       -2.872313   -1.983938    0.000016
H       -1.888602    2.881663    0.000015
H       -4.207694    2.096520    0.000036
H       -4.736473   -0.342230    0.000042
C        0.646018    2.636188   -0.000050
H        1.729851    2.785584   -0.000097
H        0.249137    3.160993   -0.886335
H        0.249203    3.161059    0.886226
C       -0.209592   -2.265111    1.220255
H        0.664850   -2.917366    1.215296
H       -0.179118   -1.623204    2.102919
H       -1.123324   -2.872428    1.253024
N        0.329228    1.225588    0.000013
N       -0.191424   -1.409511   -0.000025
C       -0.209591   -2.264986   -1.220393
H        0.664863   -2.917227   -1.215514
H       -1.123313   -2.872316   -1.253211
H       -0.179143   -1.622987   -2.102991
Ni       1.476437   -0.311173    0.000032
H        2.252943   -1.590300    0.000056
C        3.222693    0.607488    0.688185
C        3.222613    0.607590   -0.688169
H        3.743930   -0.163068    1.246658
H        2.884660    1.470863    1.252693
H        3.743778   -0.162891   -1.246815
H        2.884526    1.471052   -1.252508

26
Ni-M-t_085, G=-687.972769 a.u.
C       -3.133638   -1.699842    0.000036
C       -1.744695   -1.814998   -0.000081
C       -0.731753   -0.835462   -0.000124
C       -3.927676   -0.557182    0.000137
C       -0.923959    0.633786   -0.000011
C       -3.477635    0.767754    0.000144
C       -2.188111    1.283047    0.000076
H       -3.669174   -2.647896    0.000043
H       -1.338886   -2.823760   -0.000159
H       -5.004379   -0.705899    0.000212
H       -4.261827    1.523507    0.000214
O        0.494347   -1.229449   -0.000259
N        0.236997    1.302696    0.000000
C        0.230456    2.760143    0.000061
H       -0.276976    3.163559    0.889112
H        1.257945    3.116299    0.000107
H       -0.276923    3.163643   -0.888983
H       -2.143058    2.366464    0.000096
Ni       1.768410    0.200667   -0.000297
H        2.689965    1.349559   -0.000416
C        3.313071   -1.023785   -0.686610
C        3.312659   -1.023241    0.687676
H        3.983870   -0.384881   -1.252219
H        2.777809   -1.790431   -1.239950
H        3.983052   -0.383944    1.253322
H        2.777030   -1.789513    1.241177

28
Ni-M-t_086, G=-689.133692 a.u.
C        2.187578   -1.618672   -0.000071
C        1.104266   -0.756846    0.000001
C        1.231604    0.656250    0.000071
C        2.554093    1.156255    0.000015
C        3.653468    0.295032   -0.000049
C        3.486340   -1.087017   -0.000090
H        2.047073   -2.693958   -0.000141
H        2.718504    2.227237    0.000031
H        4.654355    0.719547   -0.000080
H        4.342077   -1.754818   -0.000160
C        0.257537    2.857592    0.000129
H       -0.716745    3.343613    0.000328
H        0.812374    3.204069    0.887398
H        0.812030    3.204086   -0.887351
C       -0.488184   -2.580875    0.000303
H       -1.570278   -2.708534    0.000558
H       -0.063800   -3.047174   -0.895543
H       -0.063421   -3.046792    0.896167
N        0.084724    1.413806    0.000194
O       -0.233954   -1.178993   -0.000042
Ni      -1.493797    0.455474   -0.000137
H       -2.215396    1.702688   -0.001015
C       -3.196029   -0.478546    0.691828
C       -3.195945   -0.479068   -0.691742
H       -3.749683    0.266771    1.253967
H       -2.860505   -1.342209    1.261299
H       -3.749641    0.265915   -1.254282
H       -2.860425   -1.343043   -1.260736

32
Ni-M-t_087, G=-995.180525 a.u.
C        2.846116    0.626981    0.000002
C        1.487618    0.305213   -0.000010
C        1.025536   -1.050126   -0.000012
C        2.041896   -2.049478   -0.000001
C        3.389696   -1.707003    0.000004
C        3.817332   -0.373560    0.000006
H        3.151258    1.672648    0.000004
H        1.771271   -3.098587    0.000008
H        4.129353   -2.505251    0.000009
H        4.874090   -0.124939    0.000009
C       -0.687526   -2.708397    0.000007
H       -1.773850   -2.822801   -0.000081
H       -0.308547   -3.245883   -0.886222
H       -0.308690   -3.245839    0.886326
C        0.348639    2.611433    1.449295
H       -0.442012    3.367630    1.452964
H        0.276792    2.024250    2.368857
H        1.325408    3.106461    1.419582
N       -0.323002   -1.304179   -0.000008
C        0.348760    2.611589   -1.449144
H       -0.441904    3.367772   -1.452796
H        1.325515    3.106636   -1.419301
H        0.276996    2.024505   -2.368776
P        0.131761    1.491630    0.000005
Ni      -1.586107    0.175232   -0.000100
H       -2.330915    1.476106   -0.000178
C       -3.390882   -0.794795    0.683160
C       -3.391036   -0.794835   -0.682978
H       -3.889751   -0.010670    1.243837
H       -3.033012   -1.647503    1.252341
H       -3.890020   -0.010770   -1.243635
H       -3.033274   -1.647597   -1.252146

26
Ni-M-t_088, G=-1010.932775 a.u.
C       -3.566171    0.994825   -0.164088
C       -4.154211   -0.271066   -0.004577
C       -3.476050   -1.469361    0.117233
C       -2.236481    1.369512   -0.167118
C       -2.092057   -1.705447    0.100642
C       -1.020772    0.622473   -0.008668
C       -0.990575   -0.850877    0.012041
H       -4.265661    1.817684   -0.302823
H       -5.240635   -0.307879    0.004331
H       -4.088655   -2.363122    0.219603
H       -2.090063    2.430850   -0.324950
H       -1.815148   -2.754630    0.171355
S        0.571024   -1.596090   -0.035080
N        0.155772    1.250945    0.089701
C        0.158028    2.714874    0.186772
H       -0.554704    3.069011    0.943816
H        1.153743    3.044222    0.468276
H       -0.097053    3.187823   -0.773404
Ni       1.812554    0.302096   -0.002324
H        2.563511    1.582726   -0.028434
C        3.574571   -0.590047   -0.737521
C        3.596193   -0.614103    0.637004
H        4.062609    0.203441   -1.293920
H        3.249972   -1.455300   -1.307987
H        4.099726    0.161462    1.205104
H        3.289213   -1.498863    1.187144

28
Ni-M-t_089, G=-1012.119505 a.u.
C       -1.276419   -0.728497   -0.205721
C       -1.284154    0.675360    0.037371
C       -2.570456    1.285175    0.038703
C       -3.726191    0.542808   -0.179896
C       -3.683749   -0.835205   -0.416006
C       -2.439102   -1.463407   -0.432125
H       -2.658327    2.352100    0.202431
H       -4.684442    1.057602   -0.174124
H       -4.592229   -1.401454   -0.595301
H       -2.361636   -2.530264   -0.627372
N       -0.109122    1.349522    0.263025
C       -0.239013    2.768457    0.580876
H       -0.916220    2.927563    1.434533
H        0.735334    3.173587    0.846340
H       -0.633053    3.355711   -0.265215
S        0.314259   -1.535514   -0.214772
C        0.416922   -2.142389    1.520793
H       -0.358149   -2.894949    1.680421
H        1.400051   -2.599607    1.662565
H        0.286476   -1.309239    2.213806
Ni       1.525479    0.512357   -0.092618
H        2.155093    1.824359   -0.036682
C        3.209883   -0.115564   -1.154728
C        3.419551   -0.336433    0.189682
H        3.586333    0.776603   -1.644347
H        2.868585   -0.914225   -1.807779
H        3.966022    0.375959    0.799670
H        3.264822   -1.320001    0.625843

28
Ni-M-t_090, G=-1073.899641 a.u.
C        1.287402   -0.953527    0.000011
C        1.332091    0.440649   -0.000001
C        2.599499    1.039593   -0.000018
C        3.758480    0.266079   -0.000013
C        3.676431   -1.127273    0.000013
C        2.429212   -1.748931    0.000022
H        2.687811    2.120825   -0.000047
H        4.726461    0.756434   -0.000030
H        4.576611   -1.733168    0.000020
H        2.340599   -2.829875    0.000033
N        0.104609    1.262969    0.000017
C        0.080745    2.127897   -1.231534
H       -0.821520    2.739175   -1.216547
H        0.959457    2.779648   -1.263312
H        0.076007    1.490350   -2.117767
C        0.080653    2.127690    1.231712
H       -0.821582    2.739013    1.216736
H        0.075799    1.489998    2.117841
H        0.959390    2.779396    1.263693
Cl      -0.288637   -1.775029   -0.000010
Ni      -1.598884    0.202135   -0.000106
H       -2.316144    1.453154   -0.000290
C       -3.414422   -0.685971    0.685520
C       -3.414492   -0.686149   -0.685333
H       -3.910777    0.099680    1.248019
H       -3.085688   -1.554514    1.252116
H       -3.910883    0.099331   -1.248039
H       -3.085812   -1.554874   -1.251680

28
Ni-M-t_091, G=-713.542659 a.u.
C        1.086480   -1.000915    0.000146
C        1.247905    0.378350   -0.000040
C        2.560619    0.864989   -0.000250
C        3.637546   -0.022573   -0.000320
C        3.423807   -1.403767   -0.000162
C        2.123672   -1.913231    0.000087
H        2.746987    1.934005   -0.000339
H        4.649376    0.369059   -0.000491
H        4.265581   -2.088267   -0.000219
H        1.916328   -2.977770    0.000238
N        0.060334    1.248838    0.000090
C        0.047451    2.111729   -1.229260
H       -0.850800    2.729666   -1.215586
H        0.932306    2.756384   -1.254196
H        0.041079    1.476696   -2.117143
C        0.047768    2.111889    1.229323
H       -0.850516    2.729781    1.215821
H        0.041683    1.476978    2.117297
H        0.932612    2.756577    1.253904
F       -0.222793   -1.483670    0.000416
Ni      -1.553431    0.090760    0.000262
H       -2.397172    1.257226    0.000388
C       -3.195162   -1.055860    0.684715
C       -3.194997   -1.055112   -0.685762
H       -3.820002   -0.370495    1.250443
H       -2.710021   -1.852396    1.246155
H       -3.819512   -0.369306   -1.251312
H       -2.709597   -1.851253   -1.247545

30
Ni-M-t_092, G=-727.616360 a.u.
C        3.183968   -1.810860    0.000011
C        1.819083   -1.930160    0.000031
C        0.783891   -0.926605    0.000018
C        3.987323   -0.638120   -0.000029
C        1.023537    0.507017   -0.000012
C        3.561426    0.666970   -0.000047
C        2.229468    1.162597   -0.000034
H        3.733693   -2.749002    0.000025
H        1.406658   -2.935847    0.000059
H        5.061855   -0.800622   -0.000043
H        4.333329    1.431701   -0.000073
O       -0.419092   -1.339349    0.000035
N       -0.224191    1.306409    0.000008
C       -0.315962    2.160544   -1.229885
H       -0.260471    1.526359   -2.116951
H       -1.274836    2.678218   -1.217379
H        0.493868    2.898811   -1.260069
H        2.171191    2.248153   -0.000045
C       -0.315968    2.160402    1.230001
H       -1.274827    2.678107    1.217537
H       -0.260505    1.526114    2.116994
H        0.493886    2.898640    1.260282
Ni      -1.766197    0.035162   -0.000018
H       -2.731475    1.137593   -0.000061
C       -3.312996   -1.239009    0.685134
C       -3.313006   -1.239081   -0.685188
H       -3.991875   -0.606269    1.248920
H       -2.758786   -1.991121    1.241243
H       -3.991908   -0.606385   -1.248993
H       -2.758794   -1.991216   -1.241264

28
Ni-M-t_093, G=-689.160304 a.u.
C        3.301906   -1.502638    0.000064
C        1.982228   -1.942246   -0.000049
C        0.917442   -1.012786   -0.000089
C        1.250757    0.359608    0.000001
C        2.573947    0.797281    0.000111
C        3.611936   -0.136131    0.000145
H        4.105942   -2.235041    0.000088
H        1.738553   -3.000702   -0.000123
H        2.803636    1.860460    0.000182
H        4.645278    0.197162    0.000237
O       -0.351509   -1.379458   -0.000234
N        0.091969    1.278525   -0.000019
C        0.086693    2.133638    1.219428
H        0.982957    2.766829    1.251122
H       -0.805906    2.761516    1.213618
H        0.074615    1.493030    2.103417
C        0.086989    2.134063   -1.219167
H        0.983261    2.767261   -1.250437
H        0.075108    1.493763   -2.103382
H       -0.805604    2.761948   -1.213342
Ni      -1.512046    0.100495   -0.000271
H       -2.415108    1.291581   -0.000375
C       -3.094477   -1.102931    0.686121
C       -3.094665   -1.103392   -0.685393
H       -3.746735   -0.443921    1.250679
H       -2.559688   -1.871553    1.235885
H       -3.747194   -0.444714   -1.250023
H       -2.560070   -1.872276   -1.234981

32
Ni-M-t_094, G=-728.805004 a.u.
C       -2.169264    1.771926   -0.000000
C       -1.098009    0.880047   -0.000012
C       -1.312231   -0.502718    0.000011
C       -2.621695   -0.986922    0.000044
C       -3.701954   -0.104619    0.000057
C       -3.472323    1.269826    0.000034
H       -2.009704    2.842773   -0.000017
H       -2.806373   -2.056246    0.000056
H       -4.714930   -0.492870    0.000083
H       -4.306121    1.964467    0.000044
C       -0.156564   -2.266988   -1.228553
H        0.720845   -2.913897   -1.214715
H       -1.062204   -2.881917   -1.257216
H       -0.128450   -1.631530   -2.115774
C        0.509408    2.702744   -0.000070
H        1.591893    2.811572   -0.000106
H        0.091861    3.163070   -0.899214
H        0.091917    3.163099    0.899086
N       -0.146192   -1.404091   -0.000019
C       -0.156535   -2.267067    1.228458
H       -1.062174   -2.881997    1.257108
H        0.720870   -2.913979    1.214552
H       -0.128391   -1.631667    2.115718
O        0.238245    1.285330   -0.000039
Ni       1.503391   -0.307455   -0.000013
H        2.258471   -1.539870    0.000007
C        3.281055    0.625366    0.685354
C        3.281153    0.625324   -0.685184
H        3.801483   -0.144989    1.246740
H        2.931689    1.481152    1.258723
H        3.801650   -0.145047   -1.246484
H        2.931862    1.481097   -1.258619

36
Ni-M-t_095, G=-1034.858952 a.u.
C        1.170364   -0.965961   -0.014383
C        1.512208    0.395294   -0.040394
C        2.858958    0.774603   -0.153250
C        3.859644   -0.189164   -0.242708
C        3.515497   -1.542443   -0.213367
C        2.181197   -1.930438   -0.095198
H        3.126577    1.827571   -0.176070
H        4.898808    0.110564   -0.334640
H        4.287954   -2.302461   -0.279578
H        1.943646   -2.988462   -0.063484
N       -0.247833   -1.369061    0.147647
P        0.139572    1.589969    0.067982
C       -0.627433   -2.375459   -0.884808
H       -0.034318   -3.292650   -0.803304
H       -1.677286   -2.643350   -0.753130
H       -0.483022   -1.945776   -1.878380
C       -0.420506   -1.955162    1.513281
H       -1.460886   -2.252336    1.655351
H        0.218313   -2.835701    1.650465
H       -0.155502   -1.207556    2.263911
C        0.324277    2.751971   -1.343785
H       -0.464084    3.508273   -1.288452
H        1.299486    3.248763   -1.320121
H        0.221866    2.209746   -2.287643
C        0.416906    2.617661    1.567578
H        1.387062    3.122814    1.520267
H       -0.375502    3.368601    1.638564
H        0.384378    1.991412    2.463189
Ni      -1.568075    0.273275    0.024724
H       -2.228176    1.587347    0.024657
C       -3.521112   -0.727095    0.325737
C       -3.451575   -0.372998   -0.985763
H       -3.953988   -0.060458    1.067612
H       -3.317929   -1.744926    0.645972
H       -3.831012    0.580614   -1.337863
H       -3.149576   -1.084703   -1.750492

30
Ni-M-t_096, G=-1050.570090 a.u.
C        3.505135   -1.595593    0.000218
C        2.148201   -1.821502   -0.000016
C        1.022296   -0.929759   -0.000068
C        4.207900   -0.366826    0.000391
C        1.128050    0.506270   -0.000038
C        3.658036    0.892950    0.000272
C        2.288532    1.255864    0.000022
H        4.122905   -2.490217    0.000264
H        1.856194   -2.868340   -0.000152
H        5.292731   -0.431742    0.000591
H        4.351941    1.729192    0.000369
N       -0.148155    1.272791   -0.000184
C       -0.234521    2.127601   -1.235658
H       -0.191889    1.485851   -2.118109
H       -1.186514    2.656156   -1.220817
H        0.582016    2.856863   -1.277290
H        2.141419    2.331563   -0.000113
C       -0.234380    2.128271    1.234821
H       -1.186333    2.656883    1.219742
H       -0.191768    1.486994    2.117615
H        0.582191    2.857510    1.276038
S       -0.507008   -1.693208   -0.000390
Ni      -1.828800    0.153928    0.000100
H       -2.626622    1.398336   -0.000012
C       -3.612139   -0.799857    0.686183
C       -3.611794   -0.800792   -0.685320
H       -4.125919   -0.024591    1.246389
H       -3.265849   -1.662351    1.249651
H       -4.125411   -0.026145   -1.246547
H       -3.265382   -1.663931   -1.247719

28
Ni-M-t_097, G=-1012.131553 a.u.
C        1.202113   -0.989846    0.000014
C        1.353983    0.405348   -0.000004
C        2.625929    0.987074   -0.000026
C        3.768129    0.188640   -0.000032
C        3.630667   -1.202940   -0.000015
C        2.366810   -1.782440    0.000007
H        2.735698    2.067956   -0.000040
H        4.751734    0.648949   -0.000050
H        4.513162   -1.837553   -0.000019
H        2.257822   -2.862905    0.000019
N        0.138268    1.254942    0.000003
C        0.122118    2.112790   -1.223641
H       -0.777843    2.728016   -1.214362
H        1.009836    2.756334   -1.260908
H        0.112682    1.468354   -2.104972
C        0.122168    2.112828    1.223622
H       -0.777792    2.728057    1.214358
H        0.112763    1.468420    2.104973
H        1.009889    2.756370    1.260836
S       -0.401066   -1.723470    0.000040
Ni      -1.577705    0.203909    0.000041
H       -2.323346    1.512245    0.000055
C       -3.363647   -0.698641    0.686868
C       -3.363531   -0.698685   -0.687021
H       -3.847669    0.094584    1.247647
H       -3.046586   -1.573302    1.246168
H       -3.847471    0.094528   -1.247888
H       -3.046383   -1.573354   -1.246258

32
Ni-M-t_098, G=-1051.787233 a.u.
C        1.277294    0.820006   -0.238876
C        1.384344   -0.554301    0.007836
C        2.659569   -1.126683    0.090237
C        3.800511   -0.343223   -0.075208
C        3.686378    1.023737   -0.335764
C        2.423823    1.603177   -0.424899
H        2.774761   -2.187886    0.283726
H        4.779697   -0.806753   -0.007932
H        4.573487    1.632501   -0.477966
H        2.320156    2.661369   -0.645276
N        0.175079   -1.393423    0.170261
C        0.166310   -2.007860    1.541220
H       -0.724736   -2.626881    1.645436
H        1.058517   -2.623522    1.696182
H        0.148403   -1.214449    2.291116
C        0.177553   -2.480299   -0.870131
H       -0.707181   -3.101278   -0.733578
H        0.155104   -2.026289   -1.862774
H        1.074870   -3.100827   -0.781102
S       -0.336272    1.591990   -0.358566
C       -0.437901    2.492489    1.245041
H        0.371386    3.223671    1.289289
H       -1.394022    3.021275    1.255912
H       -0.375510    1.804455    2.089739
Ni      -1.551404   -0.390611   -0.051522
H       -2.225298   -1.671173    0.149250
C       -3.362653    0.209510   -1.030026
C       -3.475657    0.482536    0.307367
H       -3.748272   -0.715088   -1.449046
H       -3.049627    0.972896   -1.738058
H       -3.959045   -0.214659    0.985305
H       -3.275984    1.477339    0.696832

22
Ni-M-t_099, G=-1053.292825 a.u.
C       -3.122234    1.722090   -0.000012
C       -4.008809    0.612559    0.000027
C       -3.686031   -0.723968    0.000054
C       -1.750213    1.753867   -0.000038
C       -2.396618   -1.314460    0.000047
C       -0.777531    0.690741   -0.000039
C       -1.167359   -0.707301    0.000010
H       -3.604966    2.696314   -0.000025
H       -5.067807    0.856174    0.000039
H       -4.511371   -1.430284    0.000085
H       -1.275968    2.731836   -0.000071
H       -2.386919   -2.401632    0.000077
O        0.448831    1.018360   -0.000092
Cl       0.228011   -1.818674    0.000034
Ni       1.909920   -0.263858   -0.000123
H        2.937655   -1.296523   -0.000141
C        3.384129    1.032509    0.689634
C        3.384347    1.032609   -0.689227
H        4.097892    0.438084    1.252475
H        2.805070    1.767138    1.244502
H        4.098285    0.438278   -1.251944
H        2.805463    1.767336   -1.244145

22
Ni-M-t_100, G=-692.927105 a.u.
C       -3.126862    1.520649    0.000049
C       -3.937119    0.352540    0.000019
C       -3.536094   -0.964205   -0.000004
C       -1.758368    1.655913    0.000044
C       -2.211162   -1.469167   -0.000003
C       -0.733243    0.651912    0.000003
C       -1.051764   -0.755584   -0.000001
H       -3.679203    2.457220    0.000078
H       -5.009213    0.529218    0.000019
H       -4.317596   -1.718366   -0.000020
H       -1.352776    2.664260    0.000069
H       -2.090186   -2.549909   -0.000007
O        0.490774    0.996323   -0.000015
F        0.105661   -1.524456    0.000001
Ni       1.845111   -0.413206   -0.000041
H        2.760158   -1.543127   -0.000125
C        3.435151    0.703591    0.691776
C        3.434751    0.703985   -0.691703
H        4.087867    0.041519    1.253194
H        2.941243    1.498843    1.245881
H        4.087173    0.042252   -1.253869
H        2.940540    1.499573   -1.245055

26
Ni-M-t_101, G=-708.200159 a.u.
C        3.129626   -1.734349    0.000052
C        3.947319   -0.579636    0.000073
C        3.537615    0.734656    0.000061
C        1.757840   -1.836546   -0.000000
C        2.223238    1.261928    0.000027
C        0.742985   -0.828411   -0.000056
C        1.015814    0.604561   -0.000016
H        3.663006   -2.681860    0.000078
H        5.019485   -0.754665    0.000106
H        4.322805    1.485731    0.000083
H        1.333360   -2.836999   -0.000012
H        2.182929    2.345312    0.000032
O       -0.176852    1.308562   -0.000030
O       -0.475321   -1.203668   -0.000134
C       -0.180578    2.766183    0.000090
H        0.313896    3.131262    0.903169
H        0.313896    3.131418   -0.902926
H       -1.229635    3.046918    0.000112
Ni      -1.813411    0.182052   -0.000208
H       -2.765200    1.292256   -0.000364
C       -3.369596   -1.009862    0.689748
C       -3.369675   -1.010376   -0.689081
H       -4.041509   -0.368591    1.252273
H       -2.842891   -1.782938    1.244218
H       -4.041693   -0.369503   -1.251938
H       -2.843081   -1.783841   -1.243111

24
Ni-M-t_102, G=-935.649995 a.u.
C        3.253667   -1.741560   -0.000046
C        1.929230   -2.071381    0.000071
C        0.936715   -1.032600    0.000083
C        1.413514    0.384172   -0.000030
C        2.822860    0.662386   -0.000149
C        3.710857   -0.370310   -0.000154
H        3.999935   -2.531017   -0.000057
H        1.586499   -3.100366    0.000156
H        3.171435    1.690035   -0.000214
H        4.778173   -0.174909   -0.000236
O       -0.302709   -1.297128    0.000190
C        0.511223    3.222772   -0.000074
H        1.590553    3.389516   -0.000663
H        0.065180    3.691365   -0.884943
H        0.066147    3.691272    0.885331
P        0.087469    1.449639    0.000046
Ni      -1.649980    0.154946    0.000227
H       -2.543771    1.310631    0.000216
C       -3.293453   -1.113840    0.681496
C       -3.293314   -1.113424   -0.682279
H       -3.953710   -0.461741    1.246685
H       -2.723017   -1.853918    1.239030
H       -3.953395   -0.460998   -1.247296
H       -2.722739   -1.853201   -1.240074

30
Ni-M-t_103, G=-1014.256325 a.u.
C       -3.203066   -2.032815    0.000033
C       -1.835141   -2.084426    0.000019
C       -0.854409   -1.021632   -0.000003
C       -4.072133   -0.904358    0.000032
C       -1.181285    0.399382   -0.000004
C       -3.728115    0.423988    0.000019
C       -2.422377    0.991195    0.000006
H       -3.704560   -2.997742    0.000047
H       -1.373705   -3.068640    0.000021
H       -5.135051   -1.131873    0.000043
H       -4.544700    1.141144    0.000022
O        0.366261   -1.385733   -0.000027
C        0.235995    2.549313    1.461816
H        0.218336    1.955021    2.379393
H        1.121551    3.191788    1.484860
H       -0.658795    3.178675    1.418231
H       -2.425988    2.080522    0.000002
C        0.235963    2.549375   -1.461797
H        1.121524    3.191844   -1.484838
H        0.218276    1.955121   -2.379398
H       -0.658820    3.178742   -1.418163
P        0.362830    1.440790   -0.000015
Ni       1.856554   -0.131814   -0.000054
H        2.864813    0.935015   -0.000081
C        3.335892   -1.591969   -0.680720
C        3.336194   -1.591513    0.680852
H        4.051071   -1.002130   -1.246872
H        2.706396   -2.280670   -1.239134
H        4.051574   -1.001337    1.246395
H        2.706919   -2.279901    1.239905

20
Ni-M-t_104, G=-952.595910 a.u.
C        1.002634   -0.791912   -0.000011
C        1.355358    0.682874    0.000011
C        2.731714    1.064610    0.000043
C        3.691894    0.093639    0.000052
C        3.360499   -1.324412    0.000029
C        2.075315   -1.762588    0.000000
H        2.990364    2.118400    0.000060
H        4.740889    0.374079    0.000076
H        4.177891   -2.039334    0.000036
H        1.809274   -2.814013   -0.000018
O       -0.200913   -1.121127   -0.000030
S        0.091308    1.774432    0.000014
Ni      -1.590302    0.311743   -0.000129
H       -2.501165    1.443662   -0.000194
C       -3.227221   -0.925745    0.683458
C       -3.227154   -0.926203   -0.683099
H       -3.875997   -0.261721    1.248032
H       -2.684450   -1.684964    1.243303
H       -3.875874   -0.262564   -1.248192
H       -2.684327   -1.685806   -1.242363

22
Ni-M-t_105, G=-991.552082 a.u.
C       -3.125599   -1.686789    0.000033
C       -3.990157   -0.581451    0.000022
C       -3.627003    0.757595    0.000004
C       -1.743332   -1.723437    0.000027
C       -2.348587    1.332907   -0.000009
C       -0.771042   -0.679757    0.000005
C       -1.074828    0.757185   -0.000007
H       -3.610806   -2.661084    0.000049
H       -5.055070   -0.800085    0.000029
H       -4.446930    1.473076   -0.000002
H       -1.280978   -2.707610    0.000036
H       -2.339885    2.420889   -0.000021
O        0.457505   -1.037614   -0.000014
S        0.304257    1.824378   -0.000009
Ni       1.858073    0.288666   -0.000026
H        2.842799    1.379564   -0.000107
C        3.323629   -1.054945   -0.686394
C        3.323897   -1.054602    0.686460
H        4.030689   -0.457021   -1.252787
H        2.736285   -1.781928   -1.240715
H        4.031104   -0.456443    1.252417
H        2.736734   -1.781383    1.241240

26
Ni-M-t_106, G=-1031.187877 a.u.
C       -3.170597   -1.837349    0.250786
C       -4.037450   -0.727871    0.049767
C       -3.689895    0.576250   -0.205518
C       -1.801404   -1.892922    0.242158
C       -2.387018    1.128183   -0.330762
C       -0.814915   -0.858941    0.035277
C       -1.151631    0.536712   -0.204539
H       -3.671443   -2.784288    0.437361
H       -5.100746   -0.946836    0.101626
H       -4.503762    1.283413   -0.340235
H       -1.342057   -2.861709    0.420878
H       -2.374610    2.190659   -0.566516
O        0.403834   -1.219278    0.072261
S        0.299893    1.599293   -0.467411
C        0.299986    2.654442    1.044941
H        0.320398    2.043714    1.947927
H        1.205741    3.261010    0.980015
H       -0.577959    3.302652    1.027961
Ni       1.859890    0.047016   -0.123170
H        2.883662    1.085865   -0.247432
C        3.348389   -1.397965   -0.600076
C        3.320479   -1.221664    0.757859
H        4.072006   -0.880070   -1.222627
H        2.754193   -2.176402   -1.072940
H        4.025435   -0.561636    1.254906
H        2.707606   -1.860526    1.388986

20
Ni-M-t_107, G=-1014.848359 a.u.
C       -1.310412    0.646633    0.000032
C       -1.198223   -0.758683   -0.000020
C       -2.426754   -1.462181   -0.000038
C       -3.643665   -0.791628   -0.000002
C       -3.701825    0.608427    0.000049
C       -2.514721    1.339636    0.000062
H       -2.377322   -2.546792   -0.000075
H       -4.565361   -1.367810   -0.000015
H       -4.656016    1.125816    0.000074
H       -2.521048    2.425093    0.000094
O       -0.050389   -1.413585   -0.000025
Cl       0.232819    1.546955    0.000007
Ni       1.552743   -0.533090   -0.000046
H        2.173784   -1.833582   -0.000255
C        3.330730    0.277938    0.689739
C        3.330551    0.278503   -0.689615
H        3.819032   -0.511094    1.253453
H        3.041347    1.161332    1.254004
H        3.818780   -0.510147   -1.253928
H        3.041085    1.162276   -1.253240

20
Ni-M-t_108, G=-654.485625 a.u.
C       -1.100461    0.677650    0.000014
C       -1.130031   -0.723803    0.000094
C       -2.417838   -1.297624    0.000084
C       -3.554790   -0.489480   -0.000007
C       -3.461244    0.907060   -0.000084
C       -2.198437    1.510671   -0.000077
H       -2.492056   -2.380763    0.000146
H       -4.534816   -0.959360   -0.000018
H       -4.354820    1.522920   -0.000156
H       -2.069511    2.588470   -0.000139
O       -0.014265   -1.447726    0.000199
F        0.195131    1.225885    0.000002
Ni       1.509467   -0.441956   -0.000137
H        2.272449   -1.662293    0.000070
C        3.131784    0.628530    0.689625
C        3.132202    0.628115   -0.689358
H        3.747761   -0.062540    1.256951
H        2.683700    1.447246    1.248950
H        3.748583   -0.063253   -1.255872
H        2.684458    1.446478   -1.249467

24
Ni-M-t_109, G=-669.741229 a.u.
C        1.964643   -1.825061   -0.000014
C        0.902135   -0.903194   -0.000063
C        1.250752    0.466902   -0.000006
C        2.558486    0.924941    0.000063
C        3.594531   -0.019898    0.000106
C        3.288730   -1.382099    0.000068
H        1.722760   -2.883770   -0.000057
H        2.786817    1.985677    0.000092
H        4.626614    0.316773    0.000173
H        4.092885   -2.113603    0.000100
O       -0.375892   -1.249243   -0.000178
O        0.106649    1.294874   -0.000054
C        0.282914    2.716686    0.000122
H       -0.716445    3.145132    0.000129
H        0.830969    3.022588    0.897282
H        0.831053    3.022807   -0.896912
Ni      -1.528988    0.236333   -0.000251
H       -2.424961    1.428817   -0.000235
C       -3.096642   -0.907314    0.690760
C       -3.096996   -0.907684   -0.689947
H       -3.748507   -0.247108    1.254204
H       -2.588472   -1.695548    1.238056
H       -3.749258   -0.247712   -1.253205
H       -2.589162   -1.696102   -1.237292

28
Ni-M-t_110, G=-975.799762 a.u.
C       -3.257943   -1.867893    0.000123
C       -1.904319   -2.174504   -0.000101
C       -0.930576   -1.143487   -0.000157
C       -1.403976    0.201118    0.000026
C       -2.776328    0.491473    0.000252
C       -3.712062   -0.537626    0.000301
H       -3.983603   -2.678489    0.000158
H       -1.559890   -3.204652   -0.000243
H       -3.112957    1.527239    0.000390
H       -4.775398   -0.317504    0.000477
O        0.358013   -1.422815   -0.000375
C       -0.237437    2.510829   -1.447488
H       -1.203312    3.026733   -1.414592
H        0.568181    3.251350   -1.451027
H       -0.179060    1.925447   -2.369077
C       -0.236729    2.510178    1.447960
H       -1.202624    3.026088    1.415761
H       -0.177902    1.924381    2.369255
H        0.568889    3.250700    1.451439
P       -0.039233    1.385030   -0.000067
Ni       1.633695   -0.012173   -0.000498
H        2.553406    1.162336   -0.000675
C        3.192863   -1.357532   -0.680710
C        3.192740   -1.356408    0.682015
H        3.873665   -0.729896   -1.248024
H        2.590518   -2.073338   -1.232536
H        3.873343   -0.727923    1.248621
H        2.590267   -2.071437    1.234714

22
Ni-M-t_111, G=-991.539120 a.u.
C       -3.483215    1.227676   -0.000013
C       -4.113583   -0.010378   -0.000035
C       -3.491853   -1.265664   -0.000038
C       -2.117082    1.531730    0.000011
C       -2.143457   -1.579627   -0.000021
C       -0.979657    0.712148    0.000024
C       -0.982446   -0.755938    0.000005
H       -4.140502    2.095051   -0.000016
H       -5.200703   -0.006766   -0.000051
H       -4.162324   -2.122975   -0.000057
H       -1.888358    2.594854    0.000023
H       -1.887901   -2.636339   -0.000027
O        0.140373   -1.381331    0.000015
S        0.579546    1.462635    0.000053
Ni       1.796017   -0.507390    0.000053
H        2.450192   -1.836392    0.000052
C        3.602084    0.277520    0.688603
C        3.601906    0.277611   -0.688845
H        4.061071   -0.529931    1.250076
H        3.333849    1.168580    1.249045
H        4.060776   -0.529819   -1.250445
H        3.333538    1.168685   -1.249199

24
Ni-M-t_112, G=-992.737230 a.u.
C       -1.384226    0.399923   -0.217529
C       -0.963384   -0.922920    0.078368
C       -1.987367   -1.879338    0.292126
C       -3.326032   -1.521565    0.200085
C       -3.715287   -0.208870   -0.111113
C       -2.732615    0.752364   -0.330580
H       -1.690567   -2.897916    0.524541
H       -4.088244   -2.279396    0.366388
H       -4.765959    0.053049   -0.189162
H       -3.005721    1.772885   -0.589275
O        0.310226   -1.247682    0.147458
S       -0.058692    1.570922   -0.512724
C       -0.035797    2.558379    1.043191
H        0.831090    3.220732    0.992433
H       -0.953601    3.148187    1.094385
H        0.040242    1.902030    1.911275
Ni       1.596437    0.104143   -0.150385
H        2.575237    1.206090   -0.359646
C        3.093949   -1.321899   -0.565637
C        3.090216   -1.057589    0.779839
H        3.792822   -0.832218   -1.236785
H        2.499229   -2.137062   -0.967357
H        3.790453   -0.353279    1.218545
H        2.495297   -1.663305    1.456861

24
Ni-M-t_113, G=-1054.477805 a.u.
C        3.718719    0.412694    0.245882
C        2.554164    1.180266    0.160381
C        1.324141    0.547561   -0.017615
C        1.289621   -0.847184   -0.094046
C        2.440753   -1.619199   -0.010500
C        3.668626   -0.977342    0.159232
H        4.669509    0.916635    0.384978
H        2.619225    2.258178    0.238584
H        2.375522   -2.699921   -0.075957
H        4.576197   -1.567534    0.226875
O        0.114745    1.243486   -0.124243
C        0.193752    2.692125   -0.302482
H       -0.814727    3.019553   -0.537949
H        0.538969    3.154992    0.624245
H        0.869284    2.909300   -1.131809
Cl      -0.276215   -1.657692   -0.303536
Ni      -1.614123    0.315602    0.057903
H       -2.307111    1.553890    0.296403
C       -3.304257   -0.576569    0.907761
C       -3.485821   -0.460408   -0.454115
H       -3.726259    0.151393    1.594933
H       -2.917776   -1.492554    1.349937
H       -4.054878    0.363132   -0.876544
H       -3.253002   -1.282718   -1.127923

24
Ni-M-t_114, G=-694.117630 a.u.
C       -3.629204    0.108645   -0.000088
C       -2.548407    0.999078   -0.000028
C       -1.254981    0.484458    0.000062
C       -1.089295   -0.897078    0.000080
C       -2.133109   -1.795657    0.000022
C       -3.430987   -1.271838   -0.000060
H       -4.636848    0.510744   -0.000159
H       -2.727565    2.067284   -0.000056
H       -1.936407   -2.862294    0.000036
H       -4.279310   -1.947527   -0.000110
O       -0.080970    1.243150    0.000163
F        0.229234   -1.358863    0.000138
C       -0.209849    2.695479    0.000026
H        0.804841    3.083707    0.000208
H       -0.740651    3.007501   -0.901819
H       -0.741003    3.007624    0.901621
Ni       1.584085    0.215949   -0.000078
H        2.431117    1.375737   -0.000171
C        3.219316   -0.856014   -0.689717
C        3.219343   -0.855940    0.689715
H        3.845145   -0.170403   -1.254257
H        2.754412   -1.665501   -1.250439
H        3.845145   -0.170277    1.254222
H        2.754437   -1.665390    1.250488

32
Ni-M-t_115, G=-1015.427124 a.u.
C        2.704585    1.409127   -0.080657
C        1.451559    0.802291    0.001043
C        1.324811   -0.596298    0.004950
C        2.487166   -1.377507   -0.062537
C        3.745932   -0.785124   -0.138307
C        3.845664    0.605369   -0.149939
H        2.817306    2.485001   -0.096129
H        2.406134   -2.461063   -0.058160
H        4.637497   -1.401130   -0.191677
H        4.818785    1.082135   -0.214791
C       -0.406893   -2.329926    1.615585
H       -1.376345   -2.834059    1.688048
H        0.381190   -3.089634    1.608145
H       -0.277816   -1.693214    2.495388
C        0.415127    3.000959    0.238949
H       -0.585274    3.389806    0.396809
H        1.047743    3.204842    1.105504
H        0.847880    3.421800   -0.671524
C       -0.459665   -2.522699   -1.289971
H        0.316484   -3.289676   -1.204416
H       -1.436418   -3.017478   -1.267158
H       -0.348149   -2.011289   -2.250324
O        0.264968    1.557517    0.085230
P       -0.354717   -1.299441    0.086141
Ni      -1.543359    0.724183   -0.043922
H       -2.145367    2.068122   -0.145004
C       -3.482139    0.122045    0.514982
C       -3.383770    0.101916   -0.858224
H       -3.904453    0.978250    1.032314
H       -3.345945   -0.781174    1.103512
H       -3.728549    0.939905   -1.456148
H       -3.163885   -0.817709   -1.393789

26
Ni-M-t_116, G=-1031.156249 a.u.
C       -3.479046   -1.485103   -0.056973
C       -4.167284   -0.273090    0.145688
C       -3.606930    0.982645    0.255887
C       -2.119619   -1.713640   -0.151086
C       -2.250874    1.360966    0.167377
C       -0.995816   -0.838942   -0.092147
C       -1.109521    0.599158   -0.017661
H       -4.100268   -2.373971   -0.133606
H       -5.249188   -0.336234    0.222217
H       -4.294649    1.807437    0.421602
H       -1.836315   -2.754472   -0.282883
H       -2.096262    2.427761    0.272265
O        0.109462    1.250008   -0.120193
C        0.140634    2.700701   -0.326461
H       -0.538764    2.962134   -1.140012
H       -0.124976    3.209759    0.602533
H        1.166874    2.926588   -0.596935
S        0.543598   -1.591695   -0.132460
Ni       1.856396    0.278543    0.045254
H        2.620103    1.531634    0.190114
C        3.688193   -0.570101   -0.518669
C        3.569069   -0.622444    0.854391
H        4.241630    0.229583   -1.001717
H        3.419161   -1.421323   -1.138929
H        4.026144    0.134058    1.485017
H        3.201320   -1.515989    1.352055

24
Ni-M-t_117, G=-992.714952 a.u.
C        3.750047    0.313102   -0.000161
C        2.605913    1.116432   -0.000101
C        1.350655    0.511986   -0.000008
C        1.193314   -0.884360    0.000053
C        2.361273   -1.664072   -0.000017
C        3.624674   -1.075801   -0.000121
H        4.729555    0.781822   -0.000243
H        2.713599    2.194287   -0.000136
H        2.258392   -2.745051    0.000022
H        4.510819   -1.704449   -0.000170
O        0.155191    1.257663    0.000040
C        0.273544    2.694627    0.000066
H       -0.742258    3.077458    0.000114
H        0.806950    3.021200    0.897925
H        0.806880    3.021233   -0.897822
S       -0.412428   -1.614943    0.000258
Ni      -1.586404    0.324077    0.000128
H       -2.325103    1.632283    0.000243
C       -3.347004   -0.528761    0.690923
C       -3.346607   -0.528839   -0.691687
H       -3.837120    0.261774    1.250120
H       -3.052076   -1.412324    1.248311
H       -3.836502    0.261785   -1.250953
H       -3.051372   -1.412266   -1.249122

28
Ni-M-t_118, G=-1032.367818 a.u.
C       -3.725095    0.535273   -0.372337
C       -2.586614    1.283842   -0.055012
C       -1.359504    0.635463    0.054478
C       -1.264293   -0.748776   -0.156452
C       -2.408842   -1.480524   -0.483622
C       -3.644047   -0.839525   -0.585420
H       -4.679200    1.045286   -0.460234
H       -2.675388    2.353125    0.090433
H       -2.324353   -2.547889   -0.663417
H       -4.531147   -1.409726   -0.839974
O       -0.172461    1.310816    0.372114
C       -0.278047    2.696190    0.813047
H        0.711340    2.971865    1.166773
H       -0.571928    3.329364   -0.027157
H       -1.005399    2.754665    1.625254
S        0.328652   -1.562202   -0.049738
C        0.396639   -2.042021    1.728370
H        1.363009   -2.524941    1.893581
H        0.295167   -1.167760    2.373545
H       -0.402333   -2.758607    1.927466
Ni       1.550573    0.485826   -0.122325
H        2.188264    1.796768   -0.155565
C        3.149456   -0.087043   -1.359425
C        3.497917   -0.290759   -0.042901
H        3.452771    0.811790   -1.887836
H        2.739147   -0.893144   -1.963227
H        4.087441    0.441592    0.501192
H        3.392403   -1.269556    0.418799

28
Ni-M-t_119, G=-1360.547615 a.u.
C        3.910710   -0.050287    0.000042
C        2.807875    0.802283    0.000012
C        1.498538    0.290874   -0.000001
C        1.358585   -1.100134    0.000003
C        2.437564   -1.975432    0.000030
C        3.725118   -1.434270    0.000055
H        4.913241    0.365190    0.000057
H        2.966735    1.877140    0.000002
H        2.282002   -3.048693    0.000031
H        4.581118   -2.101696    0.000083
P        0.022743    1.380562   -0.000026
C        0.193666    2.476441   -1.464754
H       -0.634984    3.190546   -1.472965
H        1.140316    3.025030   -1.436354
H        0.151824    1.881312   -2.381052
C        0.194019    2.476934    1.464292
H       -0.634713    3.190943    1.472525
H        0.152530    1.882100    2.380796
H        1.140591    3.025632    1.435416
Cl      -0.279858   -1.829728   -0.000079
Ni      -1.734918    0.062084    0.000238
H       -2.397676    1.353185    0.000373
C       -3.572572   -0.922652    0.681294
C       -3.572243   -0.922751   -0.681524
H       -4.063338   -0.134557    1.245911
H       -3.214443   -1.779342    1.248528
H       -4.062816   -0.134762   -1.246457
H       -3.213794   -1.779472   -1.248511

30
Ni-M-t_120, G=-1337.218703 a.u.
C        3.558921   -1.808372   -0.000192
C        2.194755   -1.984939   -0.000033
C        1.117275   -1.034109    0.000068
C        4.318112   -0.609918   -0.000308
C        1.299636    0.397082    0.000001
C        3.839944    0.678666   -0.000286
C        2.485964    1.105519   -0.000145
H        4.142170   -2.726077   -0.000235
H        1.861735   -3.019508    0.000032
H        5.398234   -0.732144   -0.000427
H        4.578554    1.475997   -0.000389
C       -0.163919    2.489157   -1.464649
H       -0.155414    1.891462   -2.380355
H       -1.048768    3.132044   -1.481682
H        0.732806    3.115854   -1.431788
H        2.383167    2.189259   -0.000159
C       -0.163529    2.489396    1.464714
H       -1.048368    3.132294    1.481873
H       -0.154797    1.891848    2.380514
H        0.733192    3.116080    1.431524
S       -0.454095   -1.736382    0.000282
P       -0.291578    1.382508    0.000140
Ni      -1.935950   -0.007417    0.000369
H       -2.708962    1.262923    0.000526
C       -3.721255   -1.105468    0.680312
C       -3.721834   -1.103282   -0.681722
H       -4.246107   -0.340290    1.245154
H       -3.318957   -1.943858    1.243672
H       -4.247266   -0.336356   -1.243619
H       -3.319835   -1.939757   -1.248148

28
Ni-M-t_121, G=-1298.778490 a.u.
C        3.917698   -0.130689   -0.000080
C        2.839667    0.751404   -0.000105
C        1.524263    0.266616   -0.000045
C        1.265444   -1.122142    0.000055
C        2.366604   -2.000116    0.000078
C        3.668759   -1.508695    0.000011
H        4.936145    0.246613   -0.000129
H        3.024849    1.824021   -0.000169
H        2.186636   -3.071028    0.000150
H        4.501806   -2.207482    0.000031
P        0.047578    1.334753   -0.000016
C        0.227393    2.459421   -1.450572
H       -0.596455    3.178742   -1.454336
H        1.181772    2.995967   -1.420320
H        0.180303    1.869115   -2.369838
C        0.227368    2.459049    1.450837
H       -0.596337    3.178532    1.454665
H        0.180037    1.868526    2.369951
H        1.181867    2.995397    1.420838
S       -0.390469   -1.764296    0.000134
Ni      -1.714756    0.074166   -0.000126
H       -2.424414    1.404220   -0.000491
C       -3.512093   -0.941204    0.682463
C       -3.511580   -0.942325   -0.682442
H       -4.007653   -0.156069    1.245474
H       -3.138374   -1.791897    1.244821
H       -4.006770   -0.157959   -1.246857
H       -3.137549   -1.793812   -1.243379

32
Ni-M-t_122, G=-1338.436083 a.u.
C        3.947265    0.010599   -0.131722
C        2.867747    0.881355    0.014100
C        1.551040    0.397705   -0.025497
C        1.340723   -0.979755   -0.212466
C        2.421381   -1.851943   -0.380024
C        3.723738   -1.354438   -0.327996
H        4.960942    0.397675   -0.098819
H        3.056203    1.942220    0.156288
H        2.247838   -2.908796   -0.555180
H        4.562452   -2.031946   -0.455740
P        0.093497    1.500964    0.133665
C        0.295106    2.797600   -1.154716
H       -0.516257    3.524533   -1.056816
H        1.255138    3.312435   -1.048003
H        0.241635    2.344111   -2.148228
C        0.275761    2.383475    1.736516
H       -0.538859    3.106247    1.839698
H        0.216526    1.672301    2.564915
H        1.233745    2.910708    1.786927
S       -0.334897   -1.655535   -0.294731
C       -0.463580   -2.503593    1.332794
H       -0.369672   -1.792490    2.155657
H       -1.440690   -2.991818    1.363773
H        0.315823   -3.265196    1.398036
Ni      -1.678656    0.249606   -0.084154
H       -2.293182    1.580546    0.051942
C       -3.505400   -0.543106   -1.045779
C       -3.676395   -0.631212    0.301735
H       -3.164897   -1.394219   -1.632703
H       -3.835840    0.333556   -1.598992
H       -3.482624   -1.560165    0.835781
H       -4.154318    0.165311    0.866822

22
Ni-M-t_123, G=-1376.250371 a.u.
C        3.508458    1.486308   -0.000027
C        4.267974    0.292786   -0.000106
C        3.789972   -0.999078   -0.000115
C        2.141638    1.665212    0.000047
C        2.442914   -1.426806   -0.000052
C        1.050538    0.732243    0.000060
C        1.279940   -0.685086    0.000020
H        4.088367    2.405839   -0.000025
H        5.347878    0.414620   -0.000162
H        4.525267   -1.798732   -0.000176
H        1.813219    2.700829    0.000099
H        2.308251   -2.505416   -0.000064
S       -0.510515    1.436173    0.000109
Cl      -0.175780   -1.721574    0.000096
Ni      -1.976751   -0.352708    0.000039
H       -2.807707   -1.567144    0.000013
C       -3.706635    0.619790   -0.689339
C       -3.706737    0.619884    0.688956
H       -4.255892   -0.131411   -1.249403
H       -3.333003    1.472327   -1.251372
H       -4.256023   -0.131200    1.249151
H       -3.333191    1.472574    1.250817

26
Ni-M-t_124, G=-1354.146722 a.u.
C       -3.526499   -1.632677    0.207416
C       -4.280413   -0.445468    0.044963
C       -3.796165    0.822944   -0.182182
C       -2.161852   -1.818173    0.187078
C       -2.446415    1.231191   -0.302586
C       -1.075674   -0.895466    0.015606
C       -1.266641    0.518043   -0.187754
H       -4.110008   -2.535396    0.370703
H       -5.360396   -0.555212    0.098909
H       -4.530176    1.615824   -0.297542
H       -1.833992   -2.843340    0.336965
H       -2.328812    2.289374   -0.526134
S        0.486386   -1.604501    0.065017
S        0.236315    1.510126   -0.456109
C        0.174033    2.704809    0.944457
H        0.171623    2.178676    1.899395
H        1.078890    3.307900    0.849109
H       -0.704975    3.343354    0.843005
Ni       1.937571    0.159115   -0.089225
H        2.755134    1.392337   -0.136682
C        3.721013   -0.911526   -0.624410
C        3.657029   -0.823075    0.740991
H        4.282047   -0.188858   -1.209563
H        3.356532   -1.791025   -1.149669
H        4.170459   -0.029544    1.276124
H        3.247972   -1.632912    1.339679

20
Ni-M-t_125, G=-1337.833200 a.u.
C       -2.497987   -1.532069    0.000013
C       -1.372719   -0.712413   -0.000003
C       -1.419608    0.686084    0.000001
C       -2.713130    1.252122    0.000021
C       -3.855626    0.459827    0.000039
C       -3.756977   -0.935854    0.000036
H       -2.387553   -2.611551    0.000008
H       -2.798731    2.334647    0.000021
H       -4.832928    0.934498    0.000055
H       -4.647869   -1.556222    0.000050
S       -0.011603    1.764035   -0.000005
Cl       0.225571   -1.507022   -0.000041
Ni       1.690581    0.396566   -0.000071
H        2.408085    1.650895   -0.000166
C        3.413530   -0.597877   -0.687691
C        3.413475   -0.597668    0.687953
H        3.952251    0.156584   -1.252691
H        3.051819   -1.454078   -1.252181
H        3.952152    0.156961    1.252770
H        3.051704   -1.453691    1.252675

24
Ni-M-t_126, G=-1315.713899 a.u.
C       -1.368239    0.585132   -0.220486
C       -1.466564   -0.786214    0.082373
C       -2.759047   -1.345587    0.130286
C       -3.887651   -0.571120   -0.119612
C       -3.768987    0.788025   -0.431531
C       -2.501827    1.363021   -0.485704
H       -2.862116   -2.401752    0.361488
H       -4.870494   -1.033654   -0.079129
H       -4.650229    1.387796   -0.638464
H       -2.384487    2.413502   -0.738374
S        0.250979    1.354656   -0.269705
S       -0.064240   -1.831776    0.395400
C        0.330352    2.060956    1.427967
H        0.207697    1.266562    2.166461
H        1.306562    2.537355    1.547924
H       -0.454858    2.811834    1.538365
Ni       1.646667   -0.540382   -0.029268
H        2.349494   -1.802485    0.203110
C        3.492870    0.482058    0.172800
C        3.309841    0.123454   -1.141676
H        4.066873   -0.138718    0.853471
H        3.266285    1.488982    0.514325
H        3.732145   -0.793194   -1.540625
H        2.914116    0.830062   -1.866657

24
Ni-M-t_127, G=-1377.472993 a.u.
C        2.478608   -1.719435    0.226828
C        1.367946   -0.894395    0.089208
C        1.482441    0.465856   -0.209678
C        2.765030    0.999513   -0.396467
C        3.891461    0.190725   -0.251798
C        3.748142   -1.162571    0.059199
H        2.356388   -2.772209    0.457021
H        2.875517    2.046535   -0.662880
H        4.879001    0.616939   -0.394963
H        4.622798   -1.796511    0.163685
S        0.059176    1.545764   -0.433281
C        0.078952    2.533161    1.125474
H        1.004371    3.111171    1.150603
H       -0.777115    3.209032    1.072596
H        0.003490    1.886472    2.000194
Cl      -0.239124   -1.637158    0.293032
Ni      -1.716680    0.197600   -0.156973
H       -2.471200    1.408301   -0.389722
C       -3.508660   -0.676182    0.619603
C       -3.475453   -0.879646   -0.735003
H       -4.053359    0.160146    1.049309
H       -3.154962   -1.434742    1.314867
H       -3.988340   -0.209380   -1.419160
H       -3.082069   -1.801243   -1.159546

26
Ni-M-t_128, G=-646.422067 a.u.
C        2.555156    1.526281    0.000189
C        0.062704    1.991170   -0.000013
C        3.220344    0.345551    0.000171
C        1.024534   -0.176907   -0.000080
H        4.279409    0.137847    0.000260
N        2.267927   -0.679116   -0.000000
N        1.203877    1.189338    0.000031
C        2.619437   -2.102757   -0.000045
H        3.204532   -2.333553   -0.893698
H        3.204058   -2.333735    0.893872
H        1.698064   -2.682275   -0.000343
H        0.213461    3.070562    0.000033
H        2.911726    2.544916    0.000292
N       -1.067971    1.399752   -0.000086
C       -2.289561    2.200272   -0.000084
H       -2.881917    1.953679   -0.886371
H       -2.881715    1.953978    0.886424
H       -2.082241    3.275989   -0.000286
Ni      -0.808363   -0.658229   -0.000238
H       -0.379613   -2.049980   -0.000387
C       -2.771069   -1.317171   -0.680539
C       -2.770703   -1.316949    0.681331
H       -2.540400   -2.215345   -1.245850
H       -3.152056   -0.471815   -1.248289
H       -2.539706   -2.215085    1.246569
H       -3.151315   -0.471540    1.249247

22
Ni-M-t_129, G=-627.012360 a.u.
C        2.625042    1.245265    0.000092
C        0.234858    2.114280    0.000046
C        3.069212   -0.031071    0.000058
C        0.813384   -0.180207   -0.000047
H        4.075468   -0.422280    0.000082
N        1.949236   -0.880090   -0.000026
N        1.228395    1.148740    0.000030
C        2.052021   -2.344642   -0.000069
H        2.589570   -2.669956   -0.894025
H        2.588859   -2.670079    0.894270
H        1.045148   -2.758257   -0.000499
O       -0.939999    1.763690    0.000001
H        0.550543    3.162281    0.000112
H        3.153198    2.186665    0.000148
Ni      -1.075730   -0.323188   -0.000093
H       -0.969773   -1.765253   -0.000042
C       -3.132340   -0.426784   -0.681059
C       -3.132122   -0.427425    0.681309
H       -3.195217   -1.351380   -1.248053
H       -3.213338    0.502190   -1.242085
H       -3.194783   -1.352412    1.247687
H       -3.212987    0.501169    1.242985

22
Ni-M-t_130, G=-949.970553 a.u.
C       -2.775056    1.111021   -0.000139
C       -0.502387    2.139511   -0.000019
C       -3.165878   -0.179935   -0.000107
C       -0.898996   -0.234292    0.000067
H       -4.153796   -0.615002   -0.000158
N       -2.010521   -0.978929    0.000024
N       -1.373705    1.080327   -0.000028
C       -2.082555   -2.444866    0.000039
H       -2.615344   -2.778681    0.893930
H       -2.614711   -2.778756   -0.894203
H       -1.069874   -2.842026    0.000418
H       -0.966692    3.124164   -0.000082
H       -3.339546    2.030894   -0.000219
S        1.126227    1.934059    0.000082
Ni       0.984864   -0.481344    0.000131
H        0.718381   -1.910301    0.000089
C        3.024269   -0.918330    0.680648
C        3.024089   -0.918182   -0.681112
H        2.905191   -1.838924    1.244943
H        3.292371   -0.029824    1.248073
H        2.904861   -1.838650   -1.245580
H        3.292007   -0.029542   -1.248417

25
Ni-M-t_131, G=-629.206695 a.u.
C        1.286483    0.893696    0.000011
C        2.657665    1.131833    0.000019
C        3.528409    0.036835    0.000009
C        2.992738   -1.247146   -0.000008
C        1.601444   -1.399885   -0.000015
N        0.762383   -0.360612   -0.000003
H        4.602861    0.190015    0.000014
H        3.035634    2.149160    0.000030
H        3.629794   -2.124880   -0.000017
H        1.154370   -2.389346   -0.000028
C        0.285573    1.963476    0.000013
H        0.609240    3.006242    0.000028
N       -0.958997    1.646235   -0.000006
C       -1.989206    2.684249   -0.000008
H       -2.619676    2.552894   -0.883520
H       -2.619720    2.552856    0.883467
H       -1.549409    3.686991    0.000025
Ni      -1.281187   -0.258393   -0.000018
H       -2.713080    0.002208   -0.000047
C       -1.772785   -2.213393    0.684427
C       -1.772700   -2.213445   -0.684370
H       -2.692203   -2.079944    1.246660
H       -0.901044   -2.523867    1.255891
H       -2.692064   -2.080041   -1.246702
H       -0.900902   -2.523957   -1.255725

23
Ni-M-t_132, G=-590.708566 a.u.
C       -1.618513    0.737891    0.000080
C       -3.023078    0.738717    0.000228
C       -3.415687   -0.608831    0.000054
C       -2.237757   -1.374448   -0.000190
N       -1.154812   -0.567401   -0.000180
H       -3.666201    1.610076    0.000431
H       -4.427034   -0.994096    0.000095
H       -2.127893   -2.450575   -0.000372
C       -0.614962    1.735524    0.000128
H       -0.881741    2.796523    0.000261
N        0.636310    1.360233   -0.000039
C        1.679696    2.367332   -0.000202
H        1.267943    3.385788    0.000363
H        2.321815    2.262295    0.884278
H        2.320938    2.262916   -0.885399
Ni       0.723331   -0.685150   -0.000117
H        0.584515   -2.147215   -0.000282
C        2.684474   -0.914066    0.687152
C        2.684838   -0.913999   -0.686558
H        2.683357   -1.841791    1.250396
H        2.890898   -0.008342    1.250603
H        2.684020   -1.841688   -1.249861
H        2.891562   -0.008240   -1.249840

21
Ni-M-t_133, G=-609.790141 a.u.
C        1.319857    0.834129    0.000031
C        2.694063    1.039877    0.000233
C        3.536666   -0.079762    0.000240
C        2.964363   -1.346599    0.000046
C        1.566607   -1.476302   -0.000146
N        0.759906   -0.410734   -0.000151
H        4.614904    0.042943    0.000394
H        3.095339    2.048638    0.000382
H        3.578605   -2.240702    0.000038
H        1.088503   -2.448174   -0.000298
C        0.329743    1.919810    0.000003
H        0.663701    2.965560    0.000137
O       -0.875012    1.652041   -0.000165
Ni      -1.185610   -0.355344   -0.000327
H       -1.289376   -1.801185   -0.000368
C       -3.187730   -0.271394   -0.684504
C       -3.187158   -0.272032    0.685581
H       -3.354971   -1.183822   -1.249634
H       -3.192230    0.662377   -1.243206
H       -3.353892   -1.184876    1.250183
H       -3.191212    0.661317    1.244993

23
Ni-M-t_134, G=-610.939544 a.u.
C       -0.777335    1.815649    0.000095
H       -1.238774    2.804332    0.000219
N        0.508518    1.673683   -0.000028
C        1.371652    2.857623   -0.000007
H        2.012987    2.831738    0.885162
H        2.012887    2.831843   -0.885250
H        0.781645    3.779846    0.000082
C       -1.630977    0.667717    0.000095
C       -2.979240    0.434240    0.000179
O       -0.957435   -0.547333   -0.000058
C       -3.155279   -0.983993    0.000050
H       -3.756946    1.185806    0.000306
C       -1.912482   -1.536942   -0.000102
H       -4.092405   -1.522265    0.000061
H       -1.545921   -2.551890   -0.000230
Ni       1.137438   -0.145547   -0.000208
H        2.491280    0.334563   -0.000394
C        1.871956   -2.008763   -0.684826
C        1.872671   -2.008111    0.685396
H        2.768460   -1.770124   -1.250014
H        1.040988   -2.421146   -1.253997
H        2.769522   -1.768963    1.249814
H        1.042077   -2.420047    1.255440

25
Ni-M-t_135, G=-915.795452 a.u.
C       -1.159680   -1.182200    0.000097
C       -2.458308   -1.700521    0.000223
C       -3.550833   -0.831589    0.000075
C       -3.315842    0.538963   -0.000190
C       -1.992716    0.988313   -0.000281
N       -0.933701    0.169914   -0.000138
H       -4.563108   -1.223474    0.000166
H       -2.604396   -2.775441    0.000428
H       -4.128231    1.257122   -0.000320
H       -1.783790    2.052748   -0.000474
C        0.009172   -2.056024    0.000191
H       -0.145641   -3.131680    0.000442
C        2.931366   -2.440233    0.000076
H        3.544666   -2.254119   -0.887267
H        3.544680   -2.253801    0.887343
H        2.590681   -3.478834    0.000262
P        1.501480   -1.299150   -0.000110
Ni       1.027198    0.816509   -0.000234
H        2.474501    1.026038   -0.000292
C        0.847104    2.874625    0.683004
C        0.847383    2.875173   -0.682052
H        1.764352    3.025548    1.245047
H       -0.076366    2.882445    1.257324
H        1.764828    3.026537   -1.243652
H       -0.075881    2.883459   -1.256698

21
Ni-M-t_136, G=-932.749951 a.u.
C        1.461886    0.765257    0.000294
C        2.853556    0.891925    0.001039
C        3.648392   -0.258564    0.000865
C        3.018465   -1.495882   -0.000067
C        1.616143   -1.554799   -0.000746
N        0.846568   -0.458772   -0.000541
H        4.730836   -0.181225    0.001420
H        3.301298    1.880379    0.001725
H        3.585487   -2.420558   -0.000285
H        1.101546   -2.506516   -0.001459
C        0.611615    1.939642    0.000297
H        1.107780    2.909916    0.000873
S       -1.028771    1.877266   -0.000554
Ni      -1.111755   -0.511932   -0.001078
H       -1.057526   -1.969073   -0.001612
C       -3.126046   -0.742524   -0.682886
C       -3.124060   -0.743691    0.686826
H       -3.120177   -1.670992   -1.246420
H       -3.316466    0.167743   -1.247036
H       -3.116642   -1.673689    1.247790
H       -3.312361    0.165071    1.254111

19
Ni-M-t_137, G=-571.313271 a.u.
C        1.543721    0.737862    0.000112
C        2.948673    0.587195    0.000682
C        3.192294   -0.785318    0.000560
C        1.931074   -1.426450   -0.000084
N        0.943936   -0.520465   -0.000326
H        3.680115    1.385409    0.001144
H        4.155217   -1.279170    0.000894
H        1.714992   -2.486826   -0.000371
C        0.644559    1.815300   -0.000079
H        1.000970    2.853396    0.000187
O       -0.606551    1.605848   -0.000612
Ni      -0.934036   -0.385751   -0.000892
H       -1.066551   -1.844178   -0.001209
C       -2.894628   -0.167032   -0.684619
C       -2.892840   -0.167450    0.687600
H       -3.131287   -1.062861   -1.250476
H       -2.833974    0.765832   -1.239154
H       -3.128036   -1.063710    1.253384
H       -2.830690    0.764968    1.242720

19
Ni-M-t_138, G=-894.282168 a.u.
C        1.705771    0.616391   -0.000010
C        3.101741    0.325049   -0.000037
C        3.219512   -1.054300   -0.000003
C        1.895536   -1.572101    0.000045
N        0.993180   -0.586361    0.000049
H        3.898710    1.057689   -0.000070
H        4.129057   -1.640222   -0.000007
H        1.584346   -2.608123    0.000084
C        1.007199    1.811399   -0.000004
H        1.559335    2.749906   -0.000011
S       -0.687041    1.862634    0.000033
Ni      -0.899946   -0.526822   -0.000036
H       -0.895020   -2.003157   -0.000073
C       -2.889938   -0.578444   -0.685949
C       -2.889896   -0.578523    0.685981
H       -2.966721   -1.503841   -1.248302
H       -3.001911    0.344239   -1.248633
H       -2.966658   -1.503998    1.248205
H       -3.001813    0.344082    1.248805

19
Ni-M-t_139, G=-591.516317 a.u.
C       -1.614330    0.756993    0.000002
C       -2.976299    0.582780    0.000009
C       -3.219549   -0.820518    0.000007
C       -2.002970   -1.438756   -0.000004
O       -1.004381   -0.501288   -0.000007
H       -3.717768    1.370914    0.000016
H       -4.181672   -1.313077    0.000012
H       -1.681408   -2.469241   -0.000009
C       -0.671319    1.829594   -0.000003
H       -1.030585    2.864620    0.000014
O        0.553357    1.590422   -0.000023
Ni       1.005938   -0.367008   -0.000013
H        1.234183   -1.802950   -0.000042
C        2.958909   -0.163850    0.689545
C        2.959007   -0.163866   -0.689481
H        3.201367   -1.060866    1.252185
H        2.907722    0.770217    1.245442
H        3.201529   -1.060909   -1.252047
H        2.907879    0.770176   -1.245424

19
Ni-M-t_140, G=-914.489839 a.u.
C       -1.397637   -1.821539    0.000002
C       -2.755816   -1.664136    0.000003
C       -3.000481   -0.268177    0.000001
C       -1.771642    0.367156   -0.000000
O       -0.772309   -0.607466    0.000001
H       -0.755367   -2.689567    0.000001
H       -3.489141   -2.458195    0.000004
H       -3.962881    0.226250   -0.000001
C       -1.351644    1.706800   -0.000001
H       -2.130068    2.468849   -0.000001
S        0.240197    2.204364   -0.000006
Ni       1.220613    0.190527    0.000008
H        2.444654    0.943929    0.000003
C        2.344454   -1.491411   -0.684858
C        2.344488   -1.491409    0.684836
H        3.160245   -1.048673   -1.249676
H        1.630005   -2.081248   -1.256219
H        3.160310   -1.048669    1.249610
H        1.630070   -2.081241    1.256238

30
Ni-M-t_141, G=-761.521248 a.u.
C       -2.485355    0.299830    0.000004
C       -0.619526   -1.362384    0.000012
C       -1.584904   -2.372669    0.000001
C       -2.963726   -2.042694   -0.000003
C       -3.442930   -0.746632   -0.000003
C       -2.458969    1.685572   -0.000010
C       -0.292932    1.008299    0.000020
H       -1.275849   -3.410233   -0.000009
H       -3.679119   -2.861678   -0.000010
H       -4.502725   -0.521937   -0.000012
H       -3.262528    2.404611   -0.000026
N       -1.126968    2.075501   -0.000003
N       -1.136977   -0.061971    0.000022
C       -0.693947    3.466368   -0.000020
H       -1.071352    3.975671   -0.892228
H       -1.071384    3.975704    0.892157
H        0.395363    3.479324   -0.000001
N        0.717156   -1.372755    0.000011
C        1.339728   -2.682408   -0.000015
H        2.428399   -2.578950   -0.000002
H        1.066301   -3.275884    0.887504
H        1.066317   -3.275842   -0.887568
Ni       1.511882    0.459157    0.000010
H        1.892515    1.889817    0.000019
C        3.460832   -0.036050   -0.684908
C        3.460867   -0.036007    0.684879
H        3.774600    0.837327   -1.247646
H        3.322373   -0.952299   -1.251524
H        3.774661    0.837404    1.247549
H        3.322435   -0.952220    1.251557

34
Ni-M-t_142, G=-801.187179 a.u.
C        2.540650    0.418165    0.066936
C        0.786596   -1.299089    0.017459
C        1.735184   -2.265470    0.137440
C        3.124553   -1.905941    0.233880
C        3.528256   -0.600333    0.189723
C        2.494633    1.795151    0.015014
C        0.341756    1.084742   -0.074376
H        1.451362   -3.311382    0.149273
H        3.858382   -2.698196    0.334604
H        4.574702   -0.324456    0.254462
H        3.289571    2.523877    0.036773
N        1.165283    2.161237   -0.068787
N        1.195868    0.019692   -0.001647
C        0.730186    3.558966   -0.142187
H        1.116020    4.105765    0.721523
H        1.106832    4.011871   -1.062795
H       -0.357791    3.582365   -0.138300
N       -0.647151   -1.442689   -0.150301
C       -0.928168   -1.920572   -1.542061
H       -0.491352   -2.911832   -1.710741
H       -2.007484   -1.979890   -1.690308
H       -0.508013   -1.212909   -2.259878
C       -1.218671   -2.388917    0.844761
H       -2.301065   -2.431076    0.706092
H       -0.819431   -3.402282    0.718930
H       -0.994785   -2.035222    1.853197
Ni      -1.465696    0.574534   -0.006917
H       -1.759277    1.995710   -0.005679
C       -3.376386    0.350714    0.998119
C       -3.569025    0.151598   -0.337356
H       -3.509877    1.327502    1.452074
H       -3.251459   -0.483725    1.683943
H       -3.860604    0.965629   -0.995322
H       -3.631603   -0.850480   -0.753152

26
Ni-M-t_143, G=-742.136589 a.u.
C       -2.356765    0.327608    0.000043
C       -0.599672   -1.460357   -0.000063
C       -1.617469   -2.404345   -0.000025
C       -2.976044   -1.985128    0.000044
C       -3.373682   -0.662932    0.000080
C       -2.233622    1.708488    0.000063
C       -0.118578    0.883476   -0.000053
H       -1.356332   -3.455611   -0.000047
H       -3.742095   -2.756663    0.000071
H       -4.418748   -0.376945    0.000136
H       -2.983394    2.483530    0.000119
N       -0.875832    2.003692    0.000003
N       -1.036217   -0.127946   -0.000030
C       -0.339005    3.358502   -0.000001
H       -0.676309    3.894802   -0.892239
H       -0.676262    3.894789    0.892262
H        0.748380    3.289699   -0.000030
O        0.679787   -1.591889   -0.000125
Ni       1.619452    0.154318   -0.000111
H        2.205030    1.505306   -0.000145
C        3.433544   -0.726895   -0.683366
C        3.433285   -0.726782    0.683814
H        3.940688    0.047975   -1.250231
H        3.054378   -1.580514   -1.238119
H        3.940196    0.048164    1.250785
H        3.053908   -1.580338    1.238519

34
Ni-M-t_144, G=-1087.821105 a.u.
C       -2.645884    0.577331   -0.000040
C       -1.007919   -1.251236    0.000015
C       -2.035623   -2.146805   -0.000007
C       -3.402222   -1.706300   -0.000032
C       -3.705249   -0.373061   -0.000057
C       -2.531623    1.950963   -0.000047
C       -0.412068    1.134074    0.000021
H       -1.819321   -3.210092   -0.000011
H       -4.194559   -2.446969   -0.000040
H       -4.731031   -0.021056   -0.000090
H       -3.292644    2.715049   -0.000093
N       -1.188490    2.250368    0.000009
N       -1.323458    0.105115    0.000001
C       -0.680979    3.627628   -0.000034
H       -0.074592    3.797265   -0.890591
H       -1.533232    4.308034    0.000099
H       -0.074348    3.797219    0.890364
C        1.124966   -2.597212    1.453715
H        0.552864   -3.527942    1.389424
H        2.190904   -2.845232    1.492651
H        0.858002   -2.073720    2.376073
C        1.124487   -2.598158   -1.453204
H        2.190324   -2.846609   -1.492091
H        0.552058   -3.528643   -1.388284
H        0.857615   -2.075133   -2.375852
P        0.812272   -1.502628   -0.000051
Ni       1.450621    0.765471    0.000146
H        1.578503    2.226516    0.000817
C        3.525580    0.665594   -0.681979
C        3.526048    0.665551    0.681024
H        3.622141    1.588469   -1.245783
H        3.599290   -0.258806   -1.248911
H        3.622976    1.588275    1.245011
H        3.600138   -0.259009    1.247658

26
Ni-M-t_145, G=-1065.109532 a.u.
C       -2.424067    0.589695    0.000006
C       -0.972646   -1.416235   -0.000011
C       -2.113003   -2.189703   -0.000008
C       -3.405576   -1.593328    0.000001
C       -3.581599   -0.230018    0.000008
C       -2.140891    1.940657    0.000012
C       -0.133633    0.868800   -0.000004
H       -2.007791   -3.268143   -0.000014
H       -4.275722   -2.243864    0.000003
H       -4.565103    0.225894    0.000016
H       -2.798009    2.795786    0.000020
N       -0.765520    2.072831    0.000005
N       -1.166770   -0.035174   -0.000004
C       -0.105157    3.373496    0.000005
H       -0.395938    3.935392   -0.892743
H       -0.395914    3.935380    0.892769
H        0.970764    3.207029   -0.000007
S        0.685885   -1.923161   -0.000025
Ni       1.634171    0.195237   -0.000008
H        2.116694    1.597315    0.000017
C        3.568190   -0.443879   -0.683808
C        3.568082   -0.444081    0.683867
H        3.922123    0.413536   -1.247732
H        3.372029   -1.351624   -1.246764
H        3.921928    0.413181    1.248081
H        3.371839   -1.351980    1.246545

30
Ni-M-t_146, G=-1104.759933 a.u.
C       -2.497932    0.675511    0.003342
C       -1.050119   -1.283591   -0.224088
C       -2.149790   -2.076529   -0.351442
C       -3.466116   -1.508829   -0.282062
C       -3.641161   -0.163526   -0.107197
C       -2.250814    2.022109    0.166900
C       -0.221171    1.012100    0.052953
H       -2.024349   -3.142138   -0.507954
H       -4.324488   -2.164673   -0.377208
H       -4.629221    0.280510   -0.057030
H       -2.935021    2.850381    0.262136
N       -0.885225    2.188930    0.193466
N       -1.223149    0.083453   -0.057451
C       -0.239795    3.500802    0.325502
H        0.216936    3.786510   -0.624251
H       -0.997943    4.233466    0.603998
H        0.526111    3.453138    1.099411
S        0.655061   -1.802942   -0.286997
C        0.866830   -2.549353    1.386399
H        0.218021   -3.422030    1.473821
H        1.909210   -2.870813    1.450050
H        0.648976   -1.820429    2.168146
Ni       1.572239    0.429424   -0.092087
H        1.906572    1.835810    0.022163
C        3.518547    0.074931   -0.993502
C        3.644089   -0.051370    0.358687
H        3.718016    1.018265   -1.493402
H        3.374297   -0.792367   -1.633310
H        3.954253    0.783960    0.979546
H        3.618177   -1.026604    0.839222

25
Ni-M-t_147, G=-1109.633386 a.u.
C       -3.375741   -1.660084   -0.000043
C       -2.010335   -1.952636   -0.000002
C       -0.948930   -1.049716    0.000024
C       -4.034575   -0.423772   -0.000063
C       -0.962309    0.341905    0.000013
C       -3.485925    0.856442   -0.000048
C       -2.135976    1.223008   -0.000014
H       -4.023508   -2.533069   -0.000058
H       -1.742930   -3.004799    0.000011
H       -5.119919   -0.472505   -0.000092
H       -4.194189    1.682123   -0.000064
C       -0.234485    2.416283    0.000051
H        0.504629    3.205017    0.000079
C       -1.612302    2.535182    0.000011
H       -2.182300    3.453979    0.000004
N        0.166261    1.104368    0.000047
Cl       0.671279   -1.777194    0.000089
Ni       1.913149    0.360163    0.000023
H        2.454078    1.689929    0.000058
C        3.787440   -0.325206   -0.685993
C        3.787545   -0.325205    0.685749
H        4.203570    0.504121   -1.250916
H        3.553239   -1.224412   -1.252586
H        4.203718    0.504070    1.250717
H        3.553432   -1.224479    1.252268

25
Ni-M-t_148, G=-1109.666524 a.u.
C       -1.840719   -2.268468    0.000026
C       -0.852630   -1.313063   -0.000039
C       -1.128378    0.074188   -0.000023
C       -2.504664    0.465391    0.000071
C       -3.520062   -0.526423    0.000137
C       -3.195743   -1.863634    0.000113
H       -1.582414   -3.322095    0.000012
C       -2.796012    1.851555    0.000098
H       -4.558368   -0.209094    0.000209
H       -3.972504   -2.620901    0.000164
C       -1.767866    2.766255    0.000034
C       -0.440752    2.303889   -0.000066
H       -3.832814    2.175846    0.000169
H       -1.954728    3.834131    0.000055
H        0.381060    3.007598   -0.000122
N       -0.112806    1.007348   -0.000093
Cl       0.841912   -1.821808   -0.000126
Ni       1.739369    0.411921   -0.000263
H        2.176634    1.779906   -0.000500
C        3.689567   -0.069102   -0.685325
C        3.689139   -0.068754    0.686313
H        4.012503    0.801379   -1.249248
H        3.551609   -0.987567   -1.252040
H        4.011759    0.802111    1.249824
H        3.550779   -0.986810    1.253591

25
Ni-M-t_149, G=-749.274042 a.u.
C       -3.111923   -1.865174    0.000113
C       -1.730877   -2.071074   -0.000097
C       -0.760272   -1.082927   -0.000177
C       -3.848780   -0.669726    0.000279
C       -0.867130    0.297876   -0.000087
C       -3.397880    0.649561    0.000275
C       -2.075732    1.112894    0.000108
H       -3.706279   -2.775062    0.000150
H       -1.365688   -3.093874   -0.000209
H       -4.927999   -0.794488    0.000427
H       -4.167348    1.418477    0.000415
C       -0.224086    2.392785   -0.000112
H        0.479229    3.214217   -0.000193
C       -1.609496    2.448187    0.000086
H       -2.217952    3.341952    0.000200
N        0.231451    1.101288   -0.000206
F        0.547655   -1.521234   -0.000387
Ni       1.917218    0.251311   -0.000393
H        2.583757    1.518174   -0.000186
C        3.658108   -0.685249   -0.685347
C        3.657557   -0.684385    0.686936
H        4.202655    0.064008   -1.253222
H        3.275574   -1.535742   -1.247992
H        4.201467    0.065453    1.254656
H        3.274484   -1.534345    1.250017

25
Ni-M-t_150, G=-749.306520 a.u.
C       -1.493396   -2.390360    0.000068
C       -0.619719   -1.341424    0.000100
C       -1.013285    0.008122    0.000051
C       -2.409711    0.291108   -0.000044
C       -3.329474   -0.791851   -0.000073
C       -2.881271   -2.095455   -0.000017
H       -1.129719   -3.412211    0.000105
C       -2.784680    1.658549   -0.000116
H       -4.393446   -0.576484   -0.000145
H       -3.589805   -2.916808   -0.000043
C       -1.812289    2.636050   -0.000099
C       -0.453213    2.266610   -0.000001
H       -3.838217    1.923317   -0.000188
H       -2.070708    3.688981   -0.000159
H        0.326884    3.017926    0.000019
N       -0.054822    0.994205    0.000077
F        0.749900   -1.559261    0.000171
Ni       1.747214    0.319682    0.000156
H        2.291357    1.646376    0.000167
C        3.597800   -0.409039   -0.686046
C        3.598399   -0.408523    0.685383
H        4.050636    0.399469   -1.253104
H        3.309062   -1.295644   -1.248293
H        4.051542    0.400176    1.251922
H        3.310101   -1.294997    1.248057

27
Ni-M-t_151, G=-705.354342 a.u.
C        2.414081    1.578258    0.000054
C        1.062277    1.017970    0.000001
C        3.481371    0.732617    0.000069
C        0.990919   -0.431110   -0.000015
C        2.129941   -1.308081   -0.000004
C        3.365314   -0.727181    0.000037
C        1.547440   -2.642380   -0.000035
H        2.076813   -3.584924   -0.000037
C        0.194500   -2.460323   -0.000058
H        4.483558    1.150025    0.000108
H        4.279823   -1.314310    0.000051
H       -0.586157   -3.208766   -0.000082
N       -0.146763   -1.084198   -0.000046
H        2.568987    2.650018    0.000086
C       -0.258679    3.059030   -0.000028
H       -0.845359    3.340324   -0.880598
H       -0.845252    3.340345    0.880608
H        0.689826    3.599423   -0.000098
N       -0.099642    1.612257   -0.000027
Ni      -1.604242    0.344027   -0.000068
H       -2.519498    1.476030   -0.000083
C       -3.247179   -0.842915    0.684099
C       -3.247276   -0.843000   -0.683812
H       -3.880026   -0.162247    1.245951
H       -2.747478   -1.624912    1.250842
H       -3.880202   -0.162403   -1.245662
H       -2.747673   -1.625081   -1.250524

29
Ni-M-t_152, G=-744.293380 a.u.
C       -2.980545    1.906370   -0.000139
C       -1.606197    2.010049    0.000101
C       -0.611307    0.973649    0.000222
C       -3.852965    0.784835   -0.000347
C       -0.976031   -0.416972    0.000108
C       -3.520689   -0.551589   -0.000348
C       -2.223848   -1.109130   -0.000136
H       -3.497580    2.865432   -0.000182
H       -4.913997    1.022877   -0.000524
H       -4.344997   -1.263444   -0.000526
C       -0.504735   -2.571841    0.000135
H        0.136232   -3.442264    0.000247
C       -1.882029   -2.498459   -0.000120
H       -2.578681   -3.326697   -0.000267
N        0.042530   -1.311877    0.000245
N        0.704708    1.191822    0.000412
C        1.194105    2.558663    0.000440
H        0.870529    3.122582   -0.887808
H        0.870378    3.122585    0.888629
H        2.287151    2.558143    0.000540
H       -1.224204    3.025518    0.000212
Ni       1.747314   -0.523723    0.000517
H        2.333234   -1.877141    0.000674
C        3.582252    0.189572    0.686160
C        3.580746    0.189773   -0.688557
H        4.017111   -0.631306    1.247205
H        3.342496    1.084996    1.252837
H        4.014558   -0.631205   -1.250271
H        3.339776    1.085042   -1.254959

29
Ni-M-t_153, G=-744.311410 a.u.
C       -1.312540    2.358609   -0.000032
C       -0.470089    1.230200   -0.000071
C       -1.126406   -0.053189   -0.000034
C       -2.545370   -0.185061    0.000051
C       -3.343481    0.986942    0.000095
C       -2.713905    2.218861    0.000050
H       -0.884118    3.354441   -0.000063
C       -3.058664   -1.504736    0.000083
H       -4.425892    0.902442    0.000157
H       -3.319400    3.122625    0.000079
C       -2.201388   -2.587048    0.000024
C       -0.812364   -2.367743   -0.000069
H       -4.135950   -1.653739    0.000150
H       -2.578035   -3.604794    0.000042
H       -0.105605   -3.187490   -0.000127
N       -0.297092   -1.137930   -0.000090
N        0.882832    1.195913   -0.000123
C        1.563210    2.472091   -0.000099
H        1.317232    3.080910    0.886584
H        2.647779    2.326510   -0.000096
H        1.317247    3.080933   -0.886771
Ni       1.566955   -0.628068   -0.000090
H        1.945231   -2.066348   -0.000090
C        3.498673   -0.229088    0.687757
C        3.498990   -0.229347   -0.687246
H        3.786661   -1.112591    1.248113
H        3.406076    0.693727    1.252400
H        3.787198   -1.112949   -1.247331
H        3.406654    0.693382   -1.252078

33
Ni-M-t_154, G=-783.946396 a.u.
C        3.136376   -1.787465   -0.203515
C        1.748429   -1.906021   -0.097609
C        0.785350   -0.896527    0.005897
C        3.957096   -0.650856   -0.213490
C        1.039723    0.472105    0.034545
C        3.591282    0.689217   -0.118023
C        2.301051    1.216600   -0.004887
H        3.665554   -2.734279   -0.280570
H        1.378408   -2.926496   -0.092547
H        5.022430   -0.845761   -0.301298
H        4.401521    1.414949   -0.138221
N        0.008397    1.355272    0.122430
C        0.543304    2.611441    0.146398
H       -0.104489    3.474955    0.208541
N       -0.640325   -1.242217    0.148619
C       -1.085998   -2.227772   -0.871599
H       -0.874271   -1.839989   -1.870511
H       -0.602591   -3.204285   -0.752528
H       -2.162478   -2.376374   -0.763159
C       -0.863229   -1.784030    1.524995
H       -0.568022   -1.034478    2.262327
H       -1.922583   -2.012709    1.652368
H       -0.285591   -2.701647    1.690857
C        1.928508    2.576663    0.076391
H        2.595813    3.427526    0.075696
Ni      -1.718821    0.626730    0.009481
H       -2.229281    1.986198    0.017398
C       -3.699139   -0.047255    0.326775
C       -3.531840    0.204948   -1.009841
H       -4.119414    0.700393    0.993761
H       -3.636326   -1.058986    0.718426
H       -3.814952    1.156765   -1.447532
H       -3.298728   -0.591894   -1.712045

33
Ni-M-t_155, G=-783.983462 a.u.
C       -1.444245    2.281262   -0.151649
C       -0.626771    1.177565   -0.014984
C       -1.201443   -0.115990    0.007807
C       -2.615550   -0.273276   -0.082457
C       -3.425427    0.882514   -0.227178
C       -2.846968    2.130918   -0.269521
H       -1.024315    3.281719   -0.164319
C       -3.133677   -1.591368   -0.025291
H       -4.502242    0.766380   -0.305512
H       -3.464376    3.015969   -0.383477
C       -2.273542   -2.658945    0.107612
C       -0.886356   -2.424062    0.164439
H       -4.207328   -1.745393   -0.087591
H       -2.638438   -3.678731    0.157144
H       -0.186838   -3.246304    0.244251
N       -0.361252   -1.199832    0.113383
N        0.825573    1.254456    0.174291
C        1.459995    2.189768   -0.791350
H        1.127171    3.222748   -0.638962
H        2.543053    2.165676   -0.651596
H        1.216615    1.882135   -1.810496
C        1.103514    1.702340    1.575023
H        2.181968    1.741449    1.739636
H        0.683116    2.698798    1.756150
H        0.658503    0.995165    2.278456
Ni       1.499235   -0.740954    0.005485
H        1.799992   -2.164754   -0.012879
C        3.583174   -0.428666    0.295833
C        3.357309   -0.622580   -1.040930
H        3.871650   -1.251983    0.943470
H        3.699111    0.570388    0.706348
H        3.460571   -1.601721   -1.497220
H        3.252891    0.215928   -1.724828

23
Ni-M-t_156, G=-685.928249 a.u.
C       -2.352721   -1.809654    0.000016
C       -1.016050   -1.204427    0.000003
C       -3.435417   -0.986933    0.000017
C       -0.979002    0.243048   -0.000003
C       -2.126572    1.095309   -0.000001
C       -3.348412    0.487862    0.000009
C       -1.556516    2.441992   -0.000009
H       -2.095427    3.379678   -0.000009
C       -0.197992    2.275886   -0.000014
H       -4.431771   -1.418431    0.000025
H       -4.277724    1.051458    0.000012
H        0.573369    3.033467   -0.000019
N        0.155396    0.906498   -0.000011
H       -2.440982   -2.890620    0.000022
O        0.071891   -1.823166   -0.000004
Ni       1.623273   -0.588172   -0.000030
H        2.488181   -1.747864   -0.000064
C        3.302449    0.489493    0.686723
C        3.302506    0.489519   -0.686618
H        3.904844   -0.218665    1.248412
H        2.853140    1.302815    1.252144
H        3.904938   -0.218606   -1.248308
H        2.853238    1.302876   -1.252019

25
Ni-M-t_157, G=-724.907972 a.u.
C       -2.879052   -1.990384   -0.000003
C       -1.504859   -2.105655    0.000034
C       -0.522768   -1.066417    0.000042
C       -3.732489   -0.853873   -0.000042
C       -0.861897    0.318347    0.000016
C       -3.395502    0.484142   -0.000050
C       -2.097405    1.038013   -0.000023
H       -3.410475   -2.941037   -0.000002
H       -1.084074   -3.108071    0.000061
H       -4.796277   -1.079641   -0.000066
H       -4.219650    1.195921   -0.000081
C       -0.337618    2.453649    0.000006
H        0.317803    3.313952    0.000013
C       -1.722285    2.413526   -0.000028
H       -2.394688    3.261538   -0.000055
O        0.733619   -1.351830    0.000080
N        0.184347    1.189697    0.000031
Ni       1.838440    0.286154    0.000061
H        2.577974    1.556355    0.000023
C        3.525477   -0.728716   -0.686641
C        3.525618   -0.728712    0.686375
H        4.112243   -0.011708   -1.252497
H        3.082672   -1.552334   -1.240106
H        4.112505   -0.011714    1.252119
H        3.082934   -1.552341    1.239920

25
Ni-M-t_158, G=-724.927324 a.u.
C       -1.271464   -2.414547    0.000055
C       -0.399918   -1.320229    0.000136
C       -1.000146   -0.016323    0.000070
C       -2.410907    0.180037   -0.000087
C       -3.248733   -0.962680   -0.000163
C       -2.668582   -2.220327   -0.000090
H       -0.852892   -3.416278    0.000106
C       -2.859492    1.524252   -0.000164
H       -4.327668   -0.839987   -0.000285
H       -3.310992   -3.097848   -0.000150
C       -1.948127    2.561590   -0.000086
C       -0.567734    2.277344    0.000078
H       -3.927537    1.729176   -0.000288
H       -2.274739    3.596389   -0.000145
H        0.176354    3.064533    0.000154
N       -0.112259    1.027785    0.000152
O        0.908154   -1.387534    0.000271
Ni       1.693445    0.360122    0.000252
H        2.260909    1.731163    0.000330
C        3.519942   -0.402399   -0.686475
C        3.520408   -0.402767    0.685430
H        3.990984    0.395714   -1.251875
H        3.192732   -1.279352   -1.237361
H        3.991899    0.395095    1.250808
H        3.193583   -1.279943    1.236190

29
Ni-M-t_159, G=-764.537277 a.u.
C        3.106945    1.813614    0.000023
C        1.719039    1.968487    0.000009
C        0.743354    0.967883   -0.000005
C        3.907481    0.662461    0.000024
C        0.962437   -0.415893   -0.000005
C        3.510373   -0.670609    0.000012
C        2.204388   -1.173808   -0.000002
H        3.657281    2.751319    0.000034
H        4.979127    0.840311    0.000035
H        4.305027   -1.413515    0.000013
O       -0.603507    1.269154   -0.000021
N       -0.088365   -1.276951   -0.000016
C        0.423265   -2.548767   -0.000024
H       -0.242465   -3.400481   -0.000034
C        1.805730   -2.534167   -0.000015
H        2.461679   -3.393664   -0.000018
C       -1.035005    2.649521   -0.000053
H       -0.680604    3.156088   -0.901118
H       -2.122676    2.619673   -0.000084
H       -0.680654    3.156116    0.901015
H        1.373347    2.995118    0.000010
Ni      -1.804914   -0.516076    0.000000
H       -2.370542   -1.837411    0.000005
C       -3.650371    0.206475   -0.686091
C       -3.650326    0.206482    0.686169
H       -4.086968   -0.612442   -1.250344
H       -3.402703    1.098384   -1.258615
H       -4.086879   -0.612423    1.250475
H       -3.402623    1.098409    1.258650

29
Ni-M-t_160, G=-764.522169 a.u.
C       -3.294580   -1.236538    0.000022
C       -1.879889   -1.422252    0.000021
C       -0.889904   -0.449336    0.000013
C       -3.947515   -0.036728   -0.000009
C       -0.847116    0.986973   -0.000010
C       -3.384775    1.279525   -0.000048
C       -2.088411    1.727144   -0.000055
H       -3.894945   -2.142170    0.000044
H       -5.033225   -0.072956   -0.000008
H       -4.128203    2.073471   -0.000075
O        0.342335   -1.065151    0.000016
N        0.352352    1.553422    0.000027
H       -1.976159    2.804510   -0.000085
C        0.454727    3.019745   -0.000013
H        1.503831    3.302110    0.000046
H       -0.017128    3.450025   -0.891997
H       -0.017256    3.450085    0.891875
C        0.133704   -2.432691    0.000023
C       -1.190119   -2.693165    0.000031
H       -1.652281   -3.670472    0.000038
H        1.021728   -3.045103    0.000026
Ni       1.858810    0.375605    0.000067
H        2.752322    1.496383    0.000319
C        3.466829   -0.795980   -0.686339
C        3.467108   -0.795919    0.686064
H        4.096182   -0.114526   -1.251176
H        2.997986   -1.595608   -1.256577
H        4.096571   -0.114513    1.250833
H        2.998405   -1.595613    1.256323

29
Ni-M-t_161, G=-764.571312 a.u.
C        1.433792    2.327542    0.000004
C        0.595597    1.235598    0.000014
C        1.121242   -0.081587    0.000007
C        2.532232   -0.270757   -0.000009
C        3.381789    0.866979   -0.000017
C        2.838272    2.130133   -0.000010
H        1.044587    3.338356    0.000006
C        3.005664   -1.606456   -0.000017
H        4.457733    0.724024   -0.000028
H        3.483992    3.002099   -0.000017
C        2.109362   -2.653565   -0.000007
C        0.729173   -2.381194    0.000012
H        4.076170   -1.791348   -0.000029
H        2.443646   -3.684971   -0.000013
H        0.003742   -3.184738    0.000023
N        0.243558   -1.138597    0.000018
C       -1.411058    2.592897    0.000034
H       -1.122207    3.142791   -0.899593
H       -2.486031    2.423490    0.000055
H       -1.122173    3.142790    0.899650
O       -0.791071    1.289583    0.000022
Ni      -1.604733   -0.617974    0.000015
H       -1.989602   -2.005480    0.000024
C       -3.554329   -0.199095   -0.685772
C       -3.554415   -0.199227    0.685665
H       -3.853916   -1.078172   -1.248813
H       -3.444756    0.719409   -1.258540
H       -3.854036   -1.078340    1.248630
H       -3.444909    0.719247    1.258494

27
Ni-M-t_162, G=-991.960230 a.u.
C        2.743567    1.189757   -0.000004
C        1.343837    0.843014    0.000013
C        3.689205    0.198164   -0.000022
C        1.022568   -0.566416    0.000008
C        2.028522   -1.596784   -0.000006
C        3.345873   -1.206742   -0.000019
C        1.283356   -2.836132   -0.000002
H        1.684548   -3.839857   -0.000011
C       -0.037502   -2.477543    0.000014
H        4.741097    0.465455   -0.000035
H        4.151336   -1.936494   -0.000025
H       -0.904545   -3.124783    0.000018
N       -0.203471   -1.081499    0.000021
H        3.045161    2.231733   -0.000005
C        0.138201    3.578449   -0.000026
H        1.196014    3.851777    0.000150
H       -0.350451    3.999709   -0.885887
H       -0.350799    3.999847    0.885571
P       -0.087555    1.767038    0.000089
Ni      -1.695527    0.265823   -0.000049
H       -2.630862    1.397370   -0.000089
C       -3.343687   -1.000383    0.681999
C       -3.343741   -1.000360   -0.681940
H       -3.987230   -0.329225    1.243797
H       -2.807844   -1.757295    1.250007
H       -3.987312   -0.329211   -1.243716
H       -2.807935   -1.757292   -1.249959

33
Ni-M-t_163, G=-1070.578511 a.u.
C        3.400512    1.615877    0.000097
C        2.015572    1.798351    0.000026
C        0.992564    0.840693   -0.000025
C        4.151987    0.432720    0.000148
C        1.152289   -0.545875   -0.000031
C        3.702746   -0.885016    0.000129
C        2.383430   -1.350633    0.000044
H        3.984278    2.533548    0.000121
H        1.697210    2.838239    0.000010
H        5.230873    0.563184    0.000209
H        4.471969   -1.654567    0.000178
N        0.076786   -1.398249   -0.000108
C        0.571571   -2.672972   -0.000097
H       -0.108260   -3.512942   -0.000159
C       -0.959196    2.468270    1.453710
H       -0.769643    1.912930    2.376838
H       -0.271288    3.317742    1.397493
H       -1.983022    2.855531    1.488874
C       -0.959172    2.468378   -1.453762
H       -0.769462    1.913136   -2.376918
H       -1.983044    2.855512   -1.489003
H       -0.271375    3.317930   -1.397404
C        1.957783   -2.693893    0.000004
H        2.589479   -3.571588    0.000043
P       -0.794869    1.341005   -0.000067
Ni      -1.740559   -0.821983   -0.000269
H       -2.109408   -2.244206   -0.000555
C       -3.728757   -0.459369   -0.684316
C       -3.728325   -0.459894    0.685310
H       -3.973383   -1.355070   -1.246931
H       -3.679989    0.468074   -1.248909
H       -3.972647   -1.356102    1.247241
H       -3.679131    0.467014    1.250750

33
Ni-M-t_164, G=-1070.613300 a.u.
C       -1.702188    2.232966   -0.000312
C       -0.826256    1.160115   -0.000067
C       -1.339789   -0.167236    0.000010
C       -2.755929   -0.365490   -0.000137
C       -3.615963    0.763588   -0.000398
C       -3.101407    2.040191   -0.000492
H       -1.315538    3.248687   -0.000366
C       -3.253602   -1.691511   -0.000010
H       -4.689787    0.599671   -0.000518
H       -3.763249    2.900201   -0.000694
C       -2.370904   -2.745132    0.000247
C       -0.989260   -2.480477    0.000347
H       -4.327238   -1.858455   -0.000115
H       -2.709460   -3.775135    0.000358
H       -0.280654   -3.296916    0.000520
N       -0.470228   -1.248210    0.000228
C        1.404624    2.372021    1.454470
H        1.111880    1.863903    2.377739
H        2.484750    2.550297    1.483097
H        0.895929    3.339982    1.403288
P        0.993573    1.312147    0.000233
C        1.405166    2.372152   -1.453753
H        0.896546    3.340156   -1.402633
H        2.485319    2.550337   -1.482003
H        1.112675    1.864166   -2.377175
Ni       1.474235   -0.975494    0.000196
H        1.627633   -2.439848    0.000245
C        3.504332   -0.965595    0.684097
C        3.503691   -0.966505   -0.685542
H        3.587955   -1.890706    1.246010
H        3.616007   -0.043901    1.248708
H        3.586885   -1.892344   -1.246305
H        3.614661   -0.045538   -1.251494

23
Ni-M-t_165, G=-1008.910767 a.u.
C       -2.634732   -1.515184   -0.000064
C       -1.244862   -1.080598   -0.000009
C       -3.632941   -0.584592   -0.000087
C       -1.026418    0.330177    0.000016
C       -2.076257    1.302066   -0.000003
C       -3.369734    0.851902   -0.000053
C       -1.384791    2.581866    0.000045
H       -1.831129    3.567069    0.000047
C       -0.042793    2.282998    0.000089
H       -4.668639   -0.909060   -0.000130
H       -4.215916    1.534011   -0.000068
H        0.794235    2.967758    0.000140
N        0.174906    0.903350    0.000073
H       -2.854108   -2.577533   -0.000086
S        0.086287   -2.100318    0.000030
Ni       1.665894   -0.465357    0.000096
H        2.599692   -1.584661    0.000177
C        3.322399    0.757522    0.682968
C        3.322243    0.757376   -0.683382
H        3.949253    0.071221    1.245242
H        2.817632    1.535485    1.251200
H        3.948966    0.070943   -1.245641
H        2.817352    1.535214   -1.251675

25
Ni-M-t_166, G=-1047.876021 a.u.
C       -3.281993   -1.731418   -0.000136
C       -1.921080   -1.982885   -0.000007
C       -0.827719   -1.077032    0.000080
C       -3.999819   -0.513968   -0.000221
C       -0.972143    0.331435    0.000080
C       -3.499660    0.773463   -0.000184
C       -2.150071    1.171877   -0.000044
H       -3.905768   -2.623786   -0.000186
H       -1.633660   -3.031054    0.000025
H       -5.083087   -0.609668   -0.000329
H       -4.229753    1.581284   -0.000268
C       -0.283131    2.425472    0.000143
H        0.443966    3.224984    0.000226
C       -1.663480    2.506190   -0.000001
H       -2.262891    3.407001   -0.000065
N        0.137801    1.123202    0.000193
S        0.785509   -1.710317    0.000219
Ni       1.868246    0.360217    0.000218
H        2.435429    1.730647    0.000405
C        3.726624   -0.346131   -0.687067
C        3.726963   -0.346863    0.685957
H        4.140940    0.484819   -1.249261
H        3.490994   -1.245394   -1.248974
H        4.141565    0.483571    1.248709
H        3.491686   -1.246666    1.247141

25
Ni-M-t_167, G=-1047.899422 a.u.
C       -1.754566   -2.294962   -0.000018
C       -0.745909   -1.335715    0.000004
C       -1.134401    0.038705    0.000007
C       -2.518269    0.403820   -0.000015
C       -3.506375   -0.612714   -0.000036
C       -3.118208   -1.936106   -0.000037
H       -1.475712   -3.344344   -0.000020
C       -2.837048    1.782245   -0.000016
H       -4.555625   -0.331576   -0.000053
H       -3.869627   -2.721293   -0.000054
C       -1.829703    2.720492    0.000003
C       -0.491209    2.286847    0.000026
H       -3.881589    2.084482   -0.000033
H       -2.041579    3.784453    0.000001
H        0.323896    2.997760    0.000042
N       -0.145210    0.998870    0.000028
S        0.958525   -1.742375    0.000027
Ni       1.711956    0.414565    0.000059
H        2.157104    1.842291    0.000146
C        3.646389   -0.078630   -0.686911
C        3.646431   -0.078914    0.686687
H        3.951941    0.798491   -1.248406
H        3.520794   -1.000036   -1.247242
H        3.952010    0.797989    1.248510
H        3.520893   -1.000545    1.246659

29
Ni-M-t_168, G=-1087.519541 a.u.
C       -3.367133   -1.626453   -0.287837
C       -1.989611   -1.851963   -0.334838
C       -0.946567   -0.928209   -0.201962
C       -4.080638   -0.432412   -0.118203
C       -1.050176    0.450291   -0.016235
C       -3.590169    0.860536    0.048114
C       -2.257194    1.281492    0.092864
H       -3.978209   -2.516965   -0.413863
H       -1.690526   -2.882288   -0.508027
H       -5.162918   -0.529329   -0.123542
H       -4.334553    1.646348    0.157886
C       -0.404080    2.535955    0.266132
H        0.303529    3.345402    0.377446
C       -1.787559    2.600236    0.271774
H       -2.392356    3.488276    0.393811
N        0.047258    1.254649    0.095754
S        0.746012   -1.551465   -0.343183
C        0.914410   -2.494114    1.228876
H        1.925472   -2.908345    1.232861
H        0.770930   -1.840063    2.090314
H        0.196810   -3.316350    1.241537
Ni       1.815453    0.583196   -0.049297
H        2.288100    1.947397    0.103969
C        3.702797    0.156260   -0.927661
C        3.789971   -0.030418    0.427246
H        3.999295    1.094375   -1.387287
H        3.515742   -0.675385   -1.602951
H        4.164085    0.751039    1.082000
H        3.690595   -1.019925    0.867191

29
Ni-M-t_169, G=-1087.554629 a.u.
C        1.774680    2.201942   -0.412291
C        0.824178    1.216918   -0.221123
C        1.212638   -0.137352   -0.041090
C        2.606675   -0.452613   -0.024888
C        3.558563    0.584930   -0.207773
C        3.152157    1.885385   -0.402378
H        1.460409    3.228884   -0.573305
C        2.983314   -1.803165    0.176382
H        4.614477    0.330951   -0.196634
H        3.882166    2.674052   -0.551825
C        2.011551   -2.762489    0.345090
C        0.658727   -2.381805    0.297851
H        4.037554   -2.065083    0.195023
H        2.260870   -3.805561    0.504038
H       -0.121145   -3.122866    0.411043
N        0.255242   -1.121504    0.108074
S       -0.922021    1.617763   -0.217418
C       -1.142885    2.258836    1.496504
H       -0.544563    3.163841    1.615702
H       -2.199712    2.513341    1.607492
H       -0.855430    1.508030    2.234393
Ni      -1.622934   -0.645788   -0.079295
H       -1.956708   -2.057825    0.015008
C       -3.506112   -0.455425   -1.067240
C       -3.696941   -0.298909    0.280529
H       -3.650226   -1.418246   -1.548127
H       -3.382484    0.402598   -1.723534
H       -4.003948   -1.131195    0.906997
H       -3.752720    0.689937    0.728708

23
Ni-M-t_170, G=-1071.169874 a.u.
C       -2.255551   -1.897736    0.000030
C       -1.096659   -1.143403   -0.000040
C       -1.128514    0.243882   -0.000022
C       -2.375086    0.935348    0.000061
C       -3.560894    0.179327    0.000138
C       -3.490830   -1.211707    0.000122
H       -4.529406    0.672740    0.000209
H       -4.406277   -1.796544    0.000178
C       -0.647034    2.387052   -0.000040
H       -0.012253    3.262595   -0.000076
N       -0.074497    1.126242   -0.000067
C       -2.023246    2.326398    0.000048
H       -2.701022    3.169803    0.000103
H       -2.218433   -2.981639    0.000013
Cl       0.539701   -1.862326   -0.000163
Ni       1.649093    0.440715   -0.000203
H        2.113772    1.801589   -0.000289
C        3.500113   -0.216201   -0.687818
C        3.499591   -0.216181    0.688675
H        3.915022    0.613106   -1.252824
H        3.283019   -1.119957   -1.252389
H        3.914142    0.613243    1.253773
H        3.282056   -1.119789    1.253311

23
Ni-M-t_171, G=-710.804338 a.u.
C       -1.935605   -2.063667   -0.000013
C       -0.862994   -1.202996    0.000036
C       -1.020303    0.169889   -0.000006
C       -2.310713    0.759595   -0.000067
C       -3.426378   -0.103819   -0.000139
C       -3.229353   -1.482218   -0.000114
H       -4.436703    0.296682   -0.000211
H       -4.090023   -2.144883   -0.000165
C       -0.686013    2.337139    0.000042
H       -0.117534    3.257534    0.000076
N       -0.028046    1.122878    0.000001
C       -2.057453    2.173612   -0.000030
H       -2.792122    2.967993   -0.000082
H       -1.794421   -3.138887    0.000032
F        0.468983   -1.631858    0.000166
Ni       1.642921    0.346107    0.000251
H        2.230550    1.654735    0.000626
C        3.362473   -0.566077   -0.689020
C        3.362624   -0.566948    0.688163
H        3.911517    0.179177   -1.256912
H        2.986210   -1.419962   -1.249009
H        3.911898    0.177639    1.256710
H        2.986608   -1.421508    1.247279

31
Ni-M-t_172, G=-745.468571 a.u.
C       -2.460004   -1.355796   -0.000009
C       -1.169729   -0.840762   -0.000012
C       -1.001638    0.535917   -0.000013
C       -2.078991    1.461805    0.000004
C       -3.383225    0.928003    0.000011
C       -3.553815   -0.455840    0.000003
H       -2.646094   -2.426412   -0.000011
H       -4.254907    1.578272    0.000025
H       -4.560114   -0.866574    0.000009
C       -0.073995    2.503447    0.000011
H        0.723817    3.238876    0.000011
C        0.202695   -2.447132    1.218769
H        1.167008   -2.958376    1.218402
H        0.128991   -1.810006    2.102355
H       -0.607921   -3.186774    1.244214
N        0.216396    1.157432   -0.000014
N        0.097661   -1.598352   -0.000015
C        0.202731   -2.447052   -1.218853
H        1.167076   -2.958237   -1.218527
H       -0.607840   -3.186744   -1.244332
H        0.128974   -1.809877   -2.102400
C       -1.440272    2.745218    0.000020
H       -1.916012    3.717465    0.000033
Ni       1.593623   -0.201918    0.000072
H        2.560922   -1.331918    0.000092
C        3.134469    1.045773    0.686998
C        3.134251    1.045819   -0.687152
H        3.803122    0.399852    1.247162
H        2.607958    1.812103    1.247645
H        3.802741    0.399909   -1.247528
H        2.607581    1.812164   -1.247627

25
Ni-M-t_173, G=-724.907972 a.u.
C       -2.879052   -1.990384   -0.000002
C       -1.504859   -2.105655    0.000033
C       -0.522768   -1.066417    0.000040
C       -3.732490   -0.853873   -0.000039
C       -0.861898    0.318347    0.000015
C       -3.395502    0.484142   -0.000047
C       -2.097405    1.038013   -0.000022
H       -3.410475   -2.941037   -0.000001
H       -1.084075   -3.108071    0.000058
H       -4.796277   -1.079641   -0.000062
H       -4.219650    1.195921   -0.000076
C       -0.337618    2.453649    0.000006
H        0.317803    3.313952    0.000011
C       -1.722285    2.413526   -0.000027
H       -2.394687    3.261538   -0.000052
O        0.733619   -1.351830    0.000076
N        0.184346    1.189697    0.000029
Ni       1.838440    0.286154    0.000056
H        2.577974    1.556355    0.000017
C        3.525481   -0.728721   -0.686632
C        3.525617   -0.728706    0.686384
H        4.112249   -0.011716   -1.252490
H        3.082680   -1.552343   -1.240094
H        4.112500   -0.011703    1.252126
H        3.082932   -1.552332    1.239932

27
Ni-M-t_174, G=-726.058960 a.u.
C        1.892544    1.977233   -0.000010
C        0.849704    1.065939   -0.000009
C        1.125519   -0.294963   -0.000001
C        2.441088   -0.813813    0.000002
C        3.506254    0.112535    0.000002
C        3.220002    1.473394   -0.000004
H        4.539731   -0.224212    0.000007
H        4.037117    2.189772   -0.000004
C        0.902699   -2.475534    0.000010
H        0.383024   -3.424469    0.000015
N        0.184706   -1.295657    0.000008
O       -0.527773    1.325035   -0.000018
C        2.264412   -2.240035    0.000010
H        3.040129   -2.994666    0.000015
C       -0.939784    2.689040    0.000044
H       -2.030890    2.691858    0.000062
H       -0.570480    3.201082    0.895636
H       -0.570512    3.201153   -0.895522
H        1.721894    3.048348   -0.000016
Ni      -1.535303   -0.618184   -0.000016
H       -2.006695   -1.979335   -0.000066
C       -3.361718    0.059146   -0.689331
C       -3.361740    0.059045    0.689347
H       -3.797501   -0.759497   -1.253837
H       -3.132205    0.958150   -1.256908
H       -3.797514   -0.759651    1.253784
H       -3.132238    0.958004    1.257000

27
Ni-M-t_175, G=-726.043935 a.u.
C        2.174525   -1.212925   -0.000014
C        1.051351   -0.400835   -0.000058
C        0.988876    0.997810   -0.000029
C        2.269716    1.596440    0.000086
C        3.441401    0.810667    0.000130
C        3.436599   -0.583104    0.000080
H        2.360387    2.677064    0.000141
H        4.397005    1.329713    0.000213
H        4.360553   -1.151805    0.000126
C       -0.292085    3.033437   -0.000127
H       -1.326843    3.374713   -0.000567
H        0.206578    3.455278    0.887635
H        0.207322    3.455276   -0.887468
C        0.299634   -2.479663   -0.000129
H       -0.493304   -3.211386   -0.000186
N       -0.252884    1.580572   -0.000150
O       -0.110356   -1.150861   -0.000125
C        1.651246   -2.567166   -0.000067
H        2.218020   -3.488513   -0.000058
Ni      -1.651721    0.351491    0.000040
H       -2.566177    1.457936    0.000351
C       -3.140361   -0.903789    0.690783
C       -3.140535   -0.903648   -0.690595
H       -3.833553   -0.287787    1.255239
H       -2.618418   -1.672708    1.255594
H       -3.833838   -0.287530   -1.254789
H       -2.618717   -1.672467   -1.255657

31
Ni-M-t_176, G=-1032.111984 a.u.
C        2.699630    1.116874   -0.000141
C        1.361581    0.717899   -0.000020
C        1.078023   -0.655127    0.000044
C        2.092473   -1.657159    0.000005
C        3.431119   -1.225982   -0.000112
C        3.718145    0.140610   -0.000187
H        2.968563    2.170738   -0.000201
H        4.246196   -1.946433   -0.000149
H        4.755507    0.465430   -0.000285
C        0.034505   -2.572327    0.000188
H       -0.805972   -3.258244    0.000271
C       -0.164438    2.804284    1.449774
H       -1.083254    3.398220    1.462047
H       -0.115659    2.214472    2.369167
H        0.701303    3.473970    1.410494
N       -0.179375   -1.210861    0.000158
C       -0.164649    2.804174   -1.449681
H       -1.083528    3.398017   -1.461935
H        0.701020    3.473962   -1.410525
H       -0.115878    2.214294   -2.369031
C        1.380132   -2.899178    0.000107
H        1.797360   -3.897939    0.000113
P       -0.180736    1.665071    0.000090
Ni      -1.672900    0.030712    0.000003
H       -2.658939    1.151186   -0.000076
C       -3.192752   -1.341677    0.682508
C       -3.192822   -1.341549   -0.682792
H       -3.875473   -0.712351    1.245161
H       -2.616666   -2.069200    1.246898
H       -3.875629   -0.712174   -1.245281
H       -2.616770   -2.068959   -1.247360

25
Ni-M-t_177, G=-1047.876021 a.u.
C       -3.281993   -1.731418   -0.000135
C       -1.921080   -1.982885   -0.000007
C       -0.827719   -1.077031    0.000081
C       -3.999819   -0.513968   -0.000220
C       -0.972143    0.331435    0.000080
C       -3.499660    0.773463   -0.000184
C       -2.150071    1.171877   -0.000045
H       -3.905768   -2.623786   -0.000185
H       -1.633660   -3.031054    0.000026
H       -5.083087   -0.609668   -0.000329
H       -4.229753    1.581284   -0.000269
C       -0.283131    2.425472    0.000143
H        0.443965    3.224985    0.000225
C       -1.663480    2.506190   -0.000002
H       -2.262891    3.407001   -0.000067
N        0.137801    1.123202    0.000193
S        0.785509   -1.710317    0.000219
Ni       1.868245    0.360217    0.000219
H        2.435429    1.730646    0.000407
C        3.726623   -0.346133   -0.687068
C        3.726966   -0.346860    0.685956
H        4.140938    0.484818   -1.249264
H        3.490994   -1.245396   -1.248974
H        4.141566    0.483575    1.248707
H        3.491691   -1.246663    1.247141

27
Ni-M-t_178, G=-1049.049204 a.u.
C        2.229889    1.803237   -0.421194
C        1.082832    1.030448   -0.254975
C        1.210274   -0.338654   -0.021401
C        2.480444   -0.977465    0.068920
C        3.628705   -0.182377   -0.087760
C        3.494159    1.185508   -0.329723
H        4.620190   -0.624884   -0.026745
H        4.384519    1.795228   -0.457529
C        0.809555   -2.466603    0.350410
H        0.207821   -3.351471    0.507614
N        0.191065   -1.244884    0.150432
C        2.183928   -2.359798    0.314261
H        2.891919   -3.167608    0.445726
H        2.153700    2.868256   -0.621102
S       -0.601140    1.631879   -0.330289
C       -0.800124    2.352794    1.351291
H       -1.835784    2.689160    1.452050
H       -0.571878    1.603621    2.111883
H       -0.132961    3.210812    1.454589
Ni      -1.559465   -0.645059   -0.049833
H       -1.959974   -2.030114    0.141786
C       -3.386204   -0.285094   -0.995519
C       -3.527175   -0.054617    0.353401
H       -3.664378   -1.237085   -1.436757
H       -3.193638    0.529615   -1.688610
H       -3.924449   -0.815697    1.017849
H       -3.466986    0.951655    0.759917

31
Ni-M-t_179, G=-765.712678 a.u.
C        2.186819   -1.355370    0.000013
C        1.076367   -0.511734   -0.000028
C        1.105076    0.868946    0.000015
C        2.374630    1.450722    0.000107
C        3.524750    0.637679    0.000152
C        3.455316   -0.756005    0.000106
H        2.489318    2.529883    0.000143
H        4.497168    1.119398    0.000225
H        4.360585   -1.353993    0.000144
C       -0.308981    2.429445   -1.227484
H       -1.280820    2.924021   -1.216654
H        0.484702    3.184027   -1.249261
H       -0.228834    1.799578   -2.115490
C        0.295379   -2.588739   -0.000134
H       -0.512963   -3.302868   -0.000204
N       -0.182935    1.576137   -0.000050
C       -0.309114    2.429475    1.227346
H        0.484573    3.184049    1.249198
H       -1.280946    2.924064    1.216391
H       -0.229078    1.799630    2.115377
O       -0.095662   -1.239515   -0.000122
C        1.640806   -2.699650   -0.000058
H        2.192221   -3.629742   -0.000053
Ni      -1.626514    0.175132   -0.000098
H       -2.584966    1.250754   -0.000128
C       -3.173107   -1.102342    0.685606
C       -3.173243   -1.102598   -0.685094
H       -3.848919   -0.464933    1.248494
H       -2.636313   -1.858734    1.254281
H       -3.849142   -0.465411   -1.248130
H       -2.636555   -1.859230   -1.253547

25
Ni-M-t_180, G=-745.117603 a.u.
C        2.871545   -2.025908    0.000034
C        1.499194   -2.119769   -0.000075
C        0.526733   -1.065076   -0.000133
C        3.747951   -0.896998    0.000126
C        0.938466    0.301975   -0.000047
C        3.443936    0.441900    0.000137
C        2.137598    1.003534    0.000061
H        3.388064   -2.982931    0.000052
H        1.059806   -3.113557   -0.000134
H        4.805944   -1.144393    0.000196
H        4.271485    1.145976    0.000213
C        0.427430    2.477494   -0.000016
H       -0.290191    3.283041   -0.000043
C        1.776898    2.404075    0.000080
H        2.460481    3.241764    0.000155
O       -0.724722   -1.312980   -0.000257
O       -0.111436    1.201935   -0.000093
Ni      -1.888839    0.267431   -0.000203
H       -2.682635    1.494157   -0.000228
C       -3.583290   -0.714051    0.690057
C       -3.583840   -0.714318   -0.689171
H       -4.169938    0.006194    1.252713
H       -3.155033   -1.546241    1.244011
H       -4.170952    0.005785   -1.251514
H       -3.156008   -1.546642   -1.243249

23
Ni-M-t_181, G=-706.643987 a.u.
C        0.975560    2.355592   -0.000013
C        2.292653    2.038959   -0.000030
C        2.404133    0.587961   -0.000016
C        1.094910    0.139993    0.000009
C        3.406753   -0.402490   -0.000021
C        0.602995   -1.164118    0.000029
C        1.627736   -2.130661    0.000020
C        2.982865   -1.734746   -0.000003
H        4.462067   -0.150302   -0.000040
H        0.422995    3.281261   -0.000015
H        3.101050    2.757924   -0.000051
H        3.737976   -2.517183   -0.000007
O        0.195449    1.198849    0.000013
O       -0.708762   -1.338745    0.000052
H        1.364129   -3.184053    0.000033
Ni      -1.616548    0.352673    0.000045
H       -2.318243    1.662528    0.000034
C       -3.337731   -0.533533    0.690813
C       -3.337497   -0.533618   -0.691007
H       -3.885055    0.216386    1.253549
H       -2.952571   -1.389154    1.237445
H       -3.884618    0.216210   -1.254064
H       -2.952142   -1.389334   -1.237350

23
Ni-M-t_182, G=-1091.383834 a.u.
C       -0.108621    2.305432   -0.000164
C       -1.434999    2.546388   -0.000087
C       -2.111500    1.262607   -0.000006
C       -1.088522    0.313610   -0.000047
C       -3.437629    0.802385    0.000094
C       -1.309347   -1.047946    0.000015
C       -2.616138   -1.513943    0.000115
C       -3.666176   -0.573415    0.000152
H       -4.269999    1.498073    0.000128
H        0.766268    2.935868   -0.000246
H       -1.893841    3.525585   -0.000086
H       -4.685796   -0.944437    0.000231
O        0.151633    0.919092   -0.000151
H       -2.825857   -2.577968    0.000163
Cl       0.122407   -2.098893   -0.000047
Ni       1.740122   -0.430774   -0.000155
H        2.718487   -1.486161   -0.000158
C        3.280710    0.787678    0.690224
C        3.281094    0.787752   -0.689501
H        3.959329    0.151515    1.251772
H        2.760071    1.556197    1.258537
H        3.959963    0.151715   -1.250890
H        2.760744    1.556426   -1.257868

23
Ni-M-t_183, G=-731.011411 a.u.
C       -0.204128    2.262199    0.000037
C       -1.546570    2.401463    0.000013
C       -2.128250    1.070072   -0.000003
C       -1.032295    0.212379    0.000013
C       -3.408311    0.488319   -0.000026
C       -1.142296   -1.157190    0.000010
C       -2.383125   -1.755217   -0.000012
C       -3.511514   -0.903517   -0.000030
H       -4.302112    1.102779   -0.000041
H        0.620950    2.956718    0.000056
H       -2.075204    3.344863    0.000006
H       -4.494923   -1.361614   -0.000047
O        0.161829    0.898494    0.000033
H       -2.485193   -2.834660   -0.000013
F        0.069752   -1.853990    0.000036
Ni       1.684270   -0.572126    0.000005
H        2.571433   -1.700150   -0.000221
C        3.304703    0.502817    0.691817
C        3.304653    0.502939   -0.691874
H        3.936131   -0.180706    1.252943
H        2.846927    1.312485    1.257403
H        3.936024   -0.180499   -1.253168
H        2.846826    1.312698   -1.257288

27
Ni-M-t_184, G=-746.287816 a.u.
C        0.206337   -2.471413   -0.000218
C        1.548969   -2.612862   -0.000138
C        2.130677   -1.282240   -0.000026
C        1.041072   -0.420360   -0.000054
C        3.414027   -0.707325    0.000083
C        1.111486    0.959859    0.000010
C        2.377592    1.530756    0.000130
C        3.508406    0.682223    0.000160
H        4.307540   -1.321984    0.000107
H       -0.618861   -3.165866   -0.000315
H        2.077056   -3.556465   -0.000158
H        4.489448    1.145927    0.000249
O       -0.153892   -1.110514   -0.000164
O       -0.128515    1.601188   -0.000033
H        2.514722    2.605591    0.000201
C       -0.139442    3.056449   -0.000167
H        0.361765    3.417194    0.900827
H        0.361946    3.417030   -0.901128
H       -1.185743    3.349620   -0.000289
Ni      -1.661528    0.345458   -0.000035
H       -2.591429    1.442055    0.000058
C       -3.237284   -0.817836    0.690075
C       -3.238055   -0.817477   -0.689547
H       -3.896443   -0.162484    1.252358
H       -2.740785   -1.603136    1.256580
H       -3.897754   -0.161838   -1.250853
H       -2.742125   -1.602500   -1.256930

29
Ni-M-t_185, G=-1051.098538 a.u.
C       -3.340315    1.651978    0.156735
C       -1.985992    1.873648    0.081892
C       -0.898745    0.948872   -0.071994
C       -4.100535    0.441508    0.098658
C       -1.148495   -0.454721   -0.046816
C       -3.646564   -0.845827    0.011966
C       -2.282296   -1.262287   -0.030059
H       -3.942149    2.551666    0.261559
H       -1.691447    2.917835    0.129084
H       -5.178552    0.571827    0.138587
H       -4.385968   -1.641878   -0.005672
C       -0.472840   -2.603985   -0.021988
H        0.306797   -3.347819   -0.000928
C       -1.819740   -2.630326   -0.026996
H       -2.441640   -3.514586   -0.015990
O       -0.031098   -1.284333   -0.033873
P        0.763513    1.421453   -0.354707
C        0.945999    3.217336    0.063905
H        2.006702    3.470341   -0.025930
H        0.397968    3.849178   -0.641775
H        0.623268    3.440340    1.085599
Ni       1.869367   -0.616418    0.015337
H        2.347272   -2.011094    0.114950
C        3.697140   -0.041128    0.852525
C        3.865668   -0.232920   -0.502953
H        3.944275   -0.826290    1.561482
H        3.517330    0.947683    1.264299
H        4.263145   -1.165348   -0.891179
H        3.807110    0.597816   -1.201188

31
Ni-M-t_186, G=-1052.336829 a.u.
C       -2.653077   -0.982842   -0.000079
C       -1.385834   -0.399604    0.000054
C       -1.103931    0.957774   -0.000003
C       -2.228853    1.796914   -0.000198
C       -3.527377    1.258664   -0.000331
C       -3.758113   -0.118882   -0.000275
H       -2.103945    2.875819   -0.000253
H       -4.374663    1.937017   -0.000485
H       -4.771281   -0.507930   -0.000385
C        0.936824    2.480612    1.456027
H        1.982150    2.805617    1.486089
H        0.298508    3.368085    1.401213
H        0.712695    1.937606    2.378524
C       -1.101624   -2.622368    0.000201
H       -0.466511   -3.493063    0.000326
C        0.937308    2.480269   -1.455778
H        0.299164    3.367886   -1.401298
H        1.982708    2.805054   -1.485695
H        0.713261    1.937110   -2.378206
O       -0.410516   -1.393276    0.000235
C       -2.433169   -2.416964    0.000024
H       -3.185336   -3.193734   -0.000034
P        0.671580    1.378607    0.000210
Ni       1.505181   -0.899650    0.000207
H        1.825075   -2.337950    0.000090
C        3.477889   -0.656187    0.687729
C        3.477265   -0.655802   -0.688778
H        3.700743   -1.560091    1.246837
H        3.465239    0.272545    1.252011
H        3.699585   -1.559407   -1.248587
H        3.464112    0.273247   -1.252530

25
Ni-M-t_187, G=-1068.080893 a.u.
C        3.288150   -1.748252    0.000069
C        1.930436   -1.992566    0.000029
C        0.828571   -1.081804   -0.000009
C        4.019480   -0.528262    0.000083
C        1.047529    0.316465   -0.000015
C        3.538130    0.758831    0.000055
C        2.174327    1.148791    0.000007
H        3.906654   -2.642567    0.000095
H        1.635790   -3.038308    0.000025
H        5.100683   -0.636383    0.000118
H        4.264663    1.566851    0.000070
C        0.334708    2.446314   -0.000060
H       -0.460521    3.174786   -0.000089
C        1.682163    2.505163   -0.000023
H        2.283426    3.403696   -0.000017
O       -0.079317    1.122746   -0.000055
S       -0.768547   -1.705106   -0.000054
Ni      -1.912622    0.334292   -0.000106
H       -2.521137    1.677681   -0.000246
C       -3.775286   -0.335360    0.689513
C       -3.775279   -0.336048   -0.689085
H       -4.196602    0.494890    1.248595
H       -3.544588   -1.236624    1.251944
H       -4.196600    0.493723   -1.248879
H       -3.544631   -1.237808   -1.250738

23
Ni-M-t_188, G=-1029.638527 a.u.
C        0.156910    2.297055    0.000136
C        1.491885    2.514642    0.000067
C        2.137404    1.216447   -0.000005
C        1.096547    0.288004    0.000028
C        3.452246    0.721446   -0.000089
C        1.206258   -1.095323   -0.000014
C        2.530856   -1.559016   -0.000095
C        3.617798   -0.663844   -0.000132
H        4.308552    1.388453   -0.000118
H       -0.701721    2.950183    0.000207
H        1.969489    3.485054    0.000068
H        4.623802   -1.074909   -0.000197
O       -0.128423    0.935346    0.000120
H        2.715638   -2.629034   -0.000128
S       -0.253043   -2.101772    0.000019
Ni      -1.711835   -0.452952    0.000191
H       -2.644016   -1.554047    0.000373
C       -3.193348    0.854234   -0.688740
C       -3.193601    0.854591    0.687982
H       -3.882325    0.233690   -1.253333
H       -2.658254    1.612170   -1.256464
H       -3.882742    0.234369    1.252728
H       -2.658711    1.612886    1.255419

27
Ni-M-t_189, G=-1069.284079 a.u.
C       -0.187889   -2.473692    0.247178
C       -1.519997   -2.681615    0.284814
C       -2.162334   -1.393441    0.107538
C       -1.120745   -0.473993   -0.024876
C       -3.476171   -0.904677    0.041432
C       -1.278913    0.887687   -0.220467
C       -2.592802    1.357578   -0.303107
C       -3.669244    0.462701   -0.161062
H       -4.326122   -1.572286    0.138111
H        0.670954   -3.120751    0.329542
H       -2.001881   -3.640015    0.420731
H       -4.679949    0.852974   -0.222478
O        0.103775   -1.111178    0.056658
H       -2.785584    2.410888   -0.481268
S        0.199859    1.879045   -0.442042
C        0.286804    2.839497    1.130075
H        1.221821    3.402675    1.096334
H       -0.557959    3.530041    1.154583
H        0.269660    2.176911    1.995856
Ni       1.706871    0.201655   -0.149270
H        2.687651    1.253335   -0.275661
C        3.234576   -1.179075   -0.680306
C        3.232724   -1.020940    0.681348
H        3.917266   -0.618063   -1.312244
H        2.682980   -1.984686   -1.161058
H        3.918610   -0.333270    1.168131
H        2.686176   -1.699568    1.332994

29
Ni-M-t_190, G=-760.746895 a.u.
C        1.413270   -2.493761   -0.000002
C        2.682128   -2.014144    0.000022
C        1.324577   -0.216446    0.000026
H        3.626873   -2.535911    0.000028
N        2.607110   -0.623382    0.000038
N        0.587434   -1.375538    0.000002
C        3.787946    0.244780   -0.000071
H        4.386080    0.048237    0.893248
H        4.385233    0.049186   -0.894168
H        3.452268    1.279997    0.000635
H        1.048083   -3.507942   -0.000008
C       -0.820304   -1.281488   -0.000003
C       -1.664528   -2.386337    0.000014
N       -1.264709   -0.008470   -0.000028
C       -3.040079   -2.155629    0.000005
H       -1.269319   -3.395215    0.000038
C       -2.592861    0.195512   -0.000035
C       -3.516505   -0.844819   -0.000021
H       -3.728388   -2.994792    0.000019
H       -2.918788    1.230226   -0.000054
H       -4.578599   -0.627931   -0.000029
Ni       0.270062    1.347364    0.000018
H        1.508698    2.112573    0.000094
C       -0.767180    3.131169    0.681250
C       -0.767168    3.131146   -0.681249
H       -0.000369    3.653920    1.245148
H       -1.608900    2.749726    1.254746
H       -0.000345    3.653885   -1.245142
H       -1.608875    2.749690   -1.254754

31
Ni-M-t_191, G=-836.957233 a.u.
C       -1.967813    1.553655    0.000051
C       -1.400056    2.806426    0.000050
C        0.325783    1.331275   -0.000005
H       -1.854275    3.784972    0.000062
N       -0.019515    2.638469    0.000008
N       -0.874395    0.686496    0.000010
C        0.927064    3.757780   -0.000226
H        0.773654    4.367074   -0.894329
H        0.772796    4.368151    0.892992
H        1.936509    3.350022    0.000501
C       -0.973215   -0.689931   -0.000019
C       -2.250577   -1.269972    0.000021
N        0.201442   -1.337803   -0.000095
C       -2.269172   -2.677483   -0.000010
C        0.144693   -2.679124   -0.000122
C       -1.067096   -3.379112   -0.000080
H       -3.217344   -3.207276    0.000020
H        1.093864   -3.205319   -0.000194
H       -1.056595   -4.463291   -0.000110
C       -3.407793   -0.392347    0.000084
H       -4.394489   -0.844231    0.000119
C       -3.277142    0.963910    0.000093
H       -4.146974    1.611144    0.000134
Ni       1.757669    0.078198    0.000027
H        2.659426    1.217908    0.000248
C        3.380871   -1.177317   -0.681756
C        3.381102   -1.177037    0.681920
H        4.006909   -0.492771   -1.246429
H        2.885711   -1.959362   -1.252718
H        4.007327   -0.492224    1.246058
H        2.886128   -1.958811    1.253416

27
Ni-M-t_192, G=-722.224775 a.u.
C       -2.173343    1.859956    0.000051
C        0.363674    1.617886   -0.000002
C        0.963522    2.865433    0.000017
C       -3.157319    0.914082    0.000051
C       -1.182050   -0.174232   -0.000016
H       -4.231443    1.016227    0.000073
N       -2.533068   -0.323991    0.000011
N       -0.977971    1.173516    0.000009
C       -3.238053   -1.598789   -0.000053
H       -3.866011   -1.682726    0.892555
H       -3.865710   -1.682821   -0.892866
H       -2.491760   -2.392576    0.000106
C        2.498576    1.205079   -0.000044
H        3.407788    0.615868   -0.000071
C        2.359690    2.587978   -0.000011
H        3.159798    3.317249   -0.000009
H       -2.226273    2.937075    0.000084
H        0.483247    3.835407    0.000047
N        1.267028    0.601082   -0.000039
Ni       0.438110   -1.179446   -0.000046
H       -0.359905   -2.431836   -0.000037
C        2.160237   -2.260601    0.682884
C        2.160364   -2.260603   -0.682690
H        1.742771   -3.089289    1.246377
H        2.706755   -1.510076    1.246258
H        1.742993   -3.089302   -1.246238
H        2.706978   -1.510091   -1.245986

29
Ni-M-t_193, G=-798.427949 a.u.
C       -2.368846    0.653385    0.000036
C       -0.664748   -1.056704   -0.000035
C       -1.585489   -2.099949    0.000013
C       -2.967179   -1.723289    0.000068
C       -3.353222   -0.392724    0.000080
C       -2.268720    2.041262    0.000043
C       -0.130242    1.249369   -0.000065
H       -3.742839   -2.485310    0.000106
H       -4.403879   -0.124619    0.000128
H       -3.028592    2.806364    0.000082
N       -0.914091    2.362394   -0.000013
N       -1.041388    0.248513   -0.000029
C       -0.402423    3.726184   -0.000034
H       -0.746325    4.258636   -0.892193
H       -0.746319    4.258657    0.892114
H        0.686353    3.677631   -0.000039
C        0.578283   -2.780513   -0.000046
H        1.493575   -3.360090   -0.000066
C       -0.726519   -3.258036    0.000002
H       -1.023336   -4.298831    0.000024
N        0.626897   -1.385330   -0.000068
Ni       1.634111    0.437574   -0.000094
H        2.175193    1.803064   -0.000043
C        3.494939   -0.336744   -0.683910
C        3.494911   -0.336307    0.684270
H        3.951084    0.471560   -1.247400
H        3.187323   -1.213418   -1.246156
H        3.951006    0.472320    1.247331
H        3.187255   -1.212662    1.246994

26
Ni-M-t_194, G=-705.025449 a.u.
C       -1.366157    0.916372   -0.000037
C       -2.618573    1.543369   -0.000228
C       -3.578299    0.513666   -0.000167
C       -2.874997   -0.695456    0.000060
N       -1.539857   -0.456879    0.000121
H       -2.808968    2.609471   -0.000396
H       -4.654625    0.627850   -0.000273
H       -3.255700   -1.707403    0.000180
C       -0.015457    1.387224    0.000013
C        0.374125    2.743706   -0.000099
N        0.933414    0.398365    0.000169
C        1.718018    3.071682   -0.000047
H       -0.390592    3.513111   -0.000226
C        2.232067    0.737755    0.000213
C        2.680890    2.050395    0.000113
H        2.024187    4.114397   -0.000134
H        2.941513   -0.086144    0.000337
H        3.743428    2.266970    0.000159
Ni       0.044683   -1.443159    0.000324
H       -0.769597   -2.659942    0.000444
C        1.657526   -2.577465    0.686513
C        1.657196   -2.576622   -0.687750
H        1.213840   -3.392933    1.248709
H        2.270023   -1.882459    1.255203
H        1.213161   -3.391583   -1.250410
H        2.269265   -1.881047   -1.256200

26
Ni-M-t_195, G=-725.261853 a.u.
C       -1.858494    2.045510   -0.000114
C       -1.173984    3.216482    0.000020
C        0.220246    2.888457    0.000105
C        0.313414    1.526870    0.000016
O       -0.967552    0.990165   -0.000118
H       -2.904673    1.783673   -0.000218
H       -1.605418    4.207340    0.000053
H        1.043110    3.589241    0.000219
C        1.379080    0.545102    0.000022
C        2.730671    0.907012    0.000094
N        0.996140   -0.763753   -0.000049
C        3.699918   -0.089307    0.000081
H        3.008250    1.955143    0.000153
C        1.946316   -1.724144   -0.000068
C        3.302726   -1.428752   -0.000005
H        4.752647    0.175219    0.000135
H        1.590838   -2.746088   -0.000131
H        4.027453   -2.235005   -0.000022
Ni      -0.912494   -1.081857   -0.000144
H       -0.689047   -2.501836   -0.000132
C       -2.868618   -1.485035   -0.685324
C       -2.868295   -1.485233    0.685858
H       -2.791782   -2.410011   -1.249513
H       -3.130700   -0.595962   -1.255497
H       -2.791185   -2.410283    1.249887
H       -3.130109   -0.596239    1.256277

28
Ni-M-t_196, G=-801.450357 a.u.
C        3.132337    1.494043    0.000053
C        1.745001    1.712454   -0.000014
C        0.755387    0.715967   -0.000036
C        3.814306    0.274908    0.000108
C        0.816481   -0.664964   -0.000025
C        3.328171   -1.043210    0.000100
C        2.006018   -1.496627    0.000034
H        3.752929    2.386730    0.000065
H        4.897552    0.359516    0.000160
H        4.090402   -1.819559    0.000145
O       -0.493677    1.286272   -0.000096
N       -0.300518   -1.429249   -0.000093
C        0.125446   -2.740649   -0.000077
H       -0.598787   -3.543520   -0.000133
C       -0.300254    2.667568   -0.000125
C        1.014645    2.966060   -0.000078
H        1.442384    3.958981   -0.000091
H       -1.200950    3.261620   -0.000192
C        1.504365   -2.828786    0.000004
H        2.090742   -3.737074    0.000030
Ni      -1.940697   -0.483043   -0.000095
H       -2.636140   -1.735185    0.000120
C       -3.672802    0.473029   -0.685931
C       -3.672354    0.473128    0.686459
H       -4.220388   -0.275358   -1.251783
H       -3.293412    1.320593   -1.253995
H       -4.219575   -0.275245    1.252686
H       -3.292670    1.320746    1.254243

24
Ni-M-t_197, G=-686.753630 a.u.
C       -1.345917    2.227705   -0.000226
C       -0.499284    3.286118    0.000021
C        0.840028    2.769747    0.000186
C        0.750729    1.404018    0.000032
O       -0.602305    1.056212   -0.000205
H       -2.417282    2.109261   -0.000417
H       -0.789028    4.328060    0.000070
H        1.756154    3.341940    0.000380
C        1.618244    0.265157    0.000033
C        3.004555    0.129033    0.000278
N        1.030182   -0.994009   -0.000187
C        3.271240   -1.260200    0.000198
H        3.727560    0.934813    0.000511
C        2.042888   -1.910572   -0.000089
H        4.245322   -1.732099    0.000347
H        1.825872   -2.969395   -0.000231
Ni      -0.824632   -1.034638   -0.000420
H       -0.752211   -2.474878   -0.000803
C       -2.787158   -1.095041   -0.686942
C       -2.786125   -1.095370    0.688436
H       -2.878562   -2.017503   -1.252074
H       -2.900682   -0.173567   -1.253677
H       -2.876649   -2.017947    1.253523
H       -2.898831   -0.174003    1.255514

14
Ni-N-c_031, G=-885.578963 a.u., freq(imag)=i161.89
C        2.394597    0.408230    0.093852
H        3.333391    0.942049    0.165166
C        2.292119   -0.908302    0.035527
H        3.085965   -1.642916    0.047906
F        1.044498   -1.496547   -0.057917
Cl       0.967323    1.425804    0.052969
Ni      -0.661564   -0.381869   -0.093310
H       -1.444153   -1.567978   -0.312266
C       -2.684252   -0.185925    0.537858
C       -2.309763    0.808046   -0.353125
H       -2.563239   -0.055889    1.612133
H       -3.318739   -1.011219    0.228325
H       -1.977114    1.778488    0.009543
H       -2.593500    0.747767   -1.402020

14
Ni-N-c_032, G=-823.838724 a.u., freq(imag)=i104.19
C        2.231591    0.601875    0.119689
H        3.144776    1.185601    0.208650
C        2.343023   -0.720238    0.071547
H        3.194800   -1.382620    0.093856
F        1.147790   -1.466857   -0.049964
S        0.707251    1.470029    0.036854
Ni      -0.563645   -0.420896   -0.121379
H       -1.262153   -1.703655   -0.377255
C       -2.494232   -0.244349    0.611241
C       -2.240775    0.726904   -0.350493
H       -2.323238   -0.033795    1.664997
H       -3.109421   -1.109229    0.394673
H       -1.964567    1.735503   -0.064397
H       -2.581908    0.589366   -1.373788

18
Ni-N-c_033, G=-863.474367 a.u., freq(imag)=i108.06
C        2.289101   -0.128992   -0.231724
H        3.307796    0.215907   -0.380344
C        2.057707   -1.388051    0.106555
H        2.756348   -2.196752    0.276708
F        0.752176   -1.823709    0.284379
S        0.958005    1.007476   -0.568372
C        1.126921    2.199118    0.827226
H        0.332224    2.938442    0.700772
H        1.031800    1.693758    1.789039
H        2.093540    2.700257    0.746379
Ni      -0.792567   -0.532671   -0.009710
H       -1.705034   -1.627866    0.253292
C       -2.663576    0.253209    0.597404
C       -2.354335    0.637383   -0.695431
H       -2.392234    0.874568    1.449475
H       -3.379792   -0.536988    0.796885
H       -1.913068    1.607893   -0.903475
H       -2.772279    0.103337   -1.546477

18
Ni-N-c_034, G=-495.438038 a.u., freq(imag)=i99.20
C        2.105134    0.424982    0.084793
H        3.027277    1.003176    0.164829
C        2.133394   -1.061993    0.043576
H        3.079682   -1.613539    0.084891
N        0.936375    0.948707    0.022004
O        1.065710   -1.672013   -0.035461
C        0.798159    2.399483    0.055660
H        0.321950    2.724967   -0.875708
H        0.134642    2.669090    0.884340
H        1.759144    2.909151    0.173006
Ni      -0.518607   -0.534056   -0.084244
H       -1.325023   -1.732212   -0.174366
C       -2.501072   -0.057047    0.625689
C       -2.171179    0.675607   -0.490482
H       -2.302488    0.319456    1.627888
H       -3.137047   -0.933534    0.565067
H       -1.791704    1.688570   -0.399992
H       -2.512370    0.367402   -1.476891

22
Ni-N-c_035, G=-801.459643 a.u., freq(imag)=i81.05
C        1.371938   -1.752135    0.143609
H        2.165258   -2.477742    0.302359
C       -0.002519   -2.229981    0.096395
H       -0.181198   -3.307057    0.135525
N       -1.010870   -1.425721   -0.001630
C        3.357285    0.350619    0.052960
H        3.669919    0.910781   -0.834436
H        3.492344    0.997913    0.926996
H        3.983530   -0.538676    0.161437
C       -2.359829   -1.995922   -0.085659
H       -2.947416   -1.655216    0.771269
H       -2.844520   -1.627003   -0.994315
H       -2.330197   -3.090289   -0.102834
P        1.583415   -0.108036   -0.100272
Ni      -0.741683    0.509475   -0.048964
H       -2.186406    0.613111    0.064394
C       -1.098593    2.524509    0.692768
C       -0.516484    2.585386   -0.544620
H       -0.499821    2.548140    1.601603
H       -2.169845    2.634519    0.822330
H        0.552044    2.735485   -0.659098
H       -1.122492    2.696463   -1.441465

18
Ni-N-c_036, G=-818.411582 a.u., freq(imag)=i93.59
C        2.396011   -0.001557    0.082215
H        3.483245   -0.013396    0.151065
C        1.702903    1.283526    0.100236
H        2.291031    2.198924    0.191045
N        0.417409    1.310057    0.009210
C       -0.245400    2.610237    0.030785
H       -0.787761    2.745241   -0.911495
H       -0.975921    2.623607    0.846837
H        0.460550    3.435689    0.162887
S        1.567093   -1.413967   -0.033786
Ni      -0.488026   -0.528694   -0.084651
H       -0.888769   -1.927209   -0.124913
C       -2.592390   -0.656604    0.633742
C       -2.488849    0.129452   -0.481407
H       -2.525137   -0.231274    1.633644
H       -2.901982   -1.694382    0.574512
H       -2.434964    1.209385   -0.399923
H       -2.684583   -0.280399   -1.470755

18
Ni-N-c_037, G=-880.620071 a.u., freq(imag)=i133.35
C        2.416627    0.086665    0.233152
H        3.488730   -0.020157    0.258793
C        1.675327    1.217198    0.173020
H        2.219161    2.157850    0.296487
N        0.340038    1.273264   -0.065844
C       -0.255395    2.601234   -0.011330
H       -1.085804    2.678814   -0.720212
H       -0.645811    2.849956    0.989646
H        0.474659    3.379020   -0.276275
Cl       1.520822   -1.429360    0.008137
Ni      -0.566315   -0.398370   -0.252592
H       -0.999005   -1.664737   -0.873176
C       -2.340409   -1.037838    0.584922
C       -2.440422    0.249482    0.052628
H       -2.077440   -1.183265    1.631092
H       -2.814059   -1.886199    0.104753
H       -2.340813    1.117953    0.694335
H       -2.931402    0.410958   -0.904654

18
Ni-N-c_038, G=-520.246632 a.u., freq(imag)=i36.25
C        2.187436   -0.950562    0.301998
H        3.077927   -1.539895    0.450379
C        1.996876    0.379508    0.267014
H        2.840966    1.024102    0.519334
N        0.798611    0.935887   -0.103127
C        0.732842    2.384324    0.000610
H       -0.160973    2.755342   -0.508560
H        0.698812    2.734925    1.046445
H        1.601917    2.862471   -0.476052
F        1.072604   -1.723793   -0.032645
Ni      -0.571156   -0.342546   -0.384795
H       -1.357341   -1.348147   -1.148081
C       -2.113225   -0.494685    0.923403
C       -2.257543    0.624220    0.099531
H       -1.658036   -0.396875    1.907390
H       -2.680741   -1.401693    0.747928
H       -1.962932    1.609393    0.449955
H       -2.929257    0.597757   -0.754104

26
Ni-N-c_039, G=-554.929729 a.u., freq(imag)=i118.24
C        1.759602    1.258478   -0.000409
H        2.733379    1.755701    0.023085
C        0.626777    1.996418    0.049437
H        0.578246    3.081026    0.048527
N        1.733524   -0.092010   -0.109563
N       -0.632541    1.255685    0.037457
C        2.981584   -0.821157    0.009061
H        3.011836   -1.655507   -0.700317
H        3.837969   -0.164627   -0.208333
H        3.136522   -1.241369    1.016366
C       -1.463923    1.718979   -1.099139
H       -2.432693    1.210766   -1.109147
H       -1.641669    2.802684   -1.028408
H       -0.934425    1.508900   -2.030473
C       -1.349658    1.484646    1.315835
H       -1.559243    2.555686    1.455408
H       -2.302315    0.943537    1.333501
H       -0.720538    1.140055    2.138963
Ni      -0.012177   -0.758638   -0.071606
H        0.643690   -2.064881   -0.062065
C       -1.350619   -2.366113    0.389239
C       -1.970279   -1.420816   -0.397385
H       -1.421469   -2.330383    1.473963
H       -1.009002   -3.308996   -0.021113
H       -2.608687   -0.667958    0.049181
H       -2.078419   -1.571116   -1.469276

22
Ni-N-c_040, G=-535.506247 a.u., freq(imag)=i151.20
C        2.002314    0.893318    0.369461
H        3.051226    1.077166    0.555628
C        0.997248    1.781796    0.224596
H        1.199087    2.844601    0.369514
N       -0.259407    1.374829   -0.128516
C       -1.284185    2.400434   -0.155429
H       -2.083543    2.124514   -0.850790
H       -1.748412    2.576520    0.831563
H       -0.874442    3.364018   -0.494266
O        1.608873   -0.457751    0.258188
C        2.605477   -1.325309   -0.301227
H        3.522848   -1.240295    0.293460
H        2.214716   -2.340240   -0.241616
H        2.813699   -1.059460   -1.343209
Ni      -0.377605   -0.515981   -0.176842
H       -0.194114   -1.902146   -0.681510
C       -1.837234   -1.785224    0.547552
C       -2.375685   -0.622586   -0.009186
H       -1.613133   -1.836277    1.611534
H       -1.934856   -2.743741    0.051680
H       -2.649201    0.213880    0.624665
H       -2.833692   -0.647454   -0.995558

26
Ni-N-c_041, G=-841.575843 a.u., freq(imag)=i99.91
C       -0.177222    2.139494   -0.070422
H       -0.016068    3.222793   -0.126520
C       -1.478321    1.673907   -0.051240
H       -2.331385    2.342701   -0.084797
N        0.918870    1.364440   -0.030458
C        2.200779    2.043654   -0.074708
H        2.832928    1.664546   -0.891914
H        2.078382    3.123559   -0.241656
H        2.770015    1.925642    0.860658
C       -2.526870   -0.743306   -1.419218
H       -2.598497   -1.833985   -1.359105
H       -3.535913   -0.315318   -1.428189
H       -2.022160   -0.473080   -2.350773
C       -2.548967   -0.654093    1.459018
H       -3.554325   -0.218582    1.429415
H       -2.629263   -1.745642    1.462255
H       -2.054063   -0.333528    2.379816
P       -1.554427   -0.082980    0.008206
Ni       0.578394   -0.576406    0.047871
H       -0.037266   -1.931819    0.111685
C        2.207457   -1.923138   -0.507948
C        2.620369   -1.100018    0.501767
H        2.371614   -1.655216   -1.549957
H        1.878435   -2.938090   -0.322978
H        3.177656   -0.195760    0.298971
H        2.575824   -1.424240    1.539309

22
Ni-N-c_042, G=-858.510265 a.u., freq(imag)=i124.82
C       -1.935632    1.232120   -0.308016
H       -2.894329    1.681604   -0.531621
C       -0.783357    1.940481   -0.092204
H       -0.863162    3.031814   -0.042906
N        0.441644    1.400217    0.047074
C        1.532448    2.323901    0.304798
H        1.982793    2.175565    1.298011
H        2.337026    2.220351   -0.439037
H        1.191497    3.367666    0.259891
S       -1.729628   -0.499644   -0.514164
C       -2.433882   -1.239805    1.028208
H       -3.508482   -1.042613    1.038377
H       -2.254661   -2.317359    0.997938
H       -1.963654   -0.799547    1.908816
Ni       0.479015   -0.547602   -0.080725
H        0.229251   -2.006146   -0.123581
C        2.302804   -1.568936   -0.518408
C        2.465822   -0.706599    0.543022
H        2.499273   -1.240680   -1.537175
H        2.212768   -2.639111   -0.378823
H        2.877568    0.282212    0.396938
H        2.434999   -1.075102    1.566167

22
Ni-N-c_043, G=-920.275698 a.u., freq(imag)=i120.74
C        2.393630   -0.342957    0.137915
H        3.440769   -0.604116    0.223227
C        1.891805    0.882716    0.156303
H        2.568096    1.730619    0.264269
N        0.478996    1.195566    0.027383
C        0.320752    2.038360   -1.203950
H       -0.718393    2.355945   -1.297892
H        0.956189    2.930591   -1.144825
H        0.602827    1.452815   -2.081225
C        0.077394    1.982537    1.237051
H       -0.970307    2.276400    1.149340
H        0.211029    1.368071    2.129882
H        0.686298    2.890451    1.330027
Cl       1.329078   -1.736012   -0.041209
Ni      -0.637050   -0.577540   -0.106389
H       -1.226550   -1.900413   -0.253051
C       -2.668464   -0.615291    0.588675
C       -2.488711    0.279987   -0.446714
H       -2.562413   -0.303827    1.626501
H       -3.135117   -1.581884    0.432443
H       -2.355184    1.336842   -0.242478
H       -2.765570    0.010758   -1.464127

22
Ni-N-c_044, G=-559.906416 a.u., freq(imag)=i115.70
C        2.026978   -1.325350    0.111367
H        2.814468   -2.062528    0.180717
C        2.085822   -0.006107    0.157529
H        3.043362    0.495837    0.282533
N        0.893124    0.813770    0.033729
C        1.040446    1.674170   -1.183479
H        0.172592    2.330212   -1.270563
H        1.943395    2.293112   -1.111956
H        1.107661    1.041090   -2.070505
C        0.778675    1.671586    1.253242
H       -0.103379    2.309765    1.165026
H        0.684174    1.037569    2.137370
H        1.662683    2.312227    1.362765
F        0.781925   -1.915481   -0.054470
Ni      -0.696405   -0.541002   -0.125374
H       -1.627219   -1.640035   -0.306655
C       -2.613106   -0.017687    0.604933
C       -2.214801    0.793670   -0.444577
H       -2.400060    0.254903    1.637476
H       -3.343332   -0.807993    0.468660
H       -1.779859    1.769599   -0.253389
H       -2.588422    0.615541   -1.450977

22
Ni-N-c_045, G=-535.535858 a.u., freq(imag)=i131.27
C        1.766675   -1.497017    0.030802
H        2.550067   -2.261530    0.060317
C        2.083973   -0.188474    0.073128
H        3.091195    0.215555    0.129877
O        0.533377   -1.950187   -0.050323
N        0.968408    0.754639    0.035617
C        1.119611    1.658520   -1.129809
H        1.105827    1.061597   -2.043831
H        0.306706    2.390161   -1.161182
H        2.074737    2.201842   -1.075683
C        0.943474    1.543692    1.290258
H        0.825050    0.861921    2.134956
H        1.882431    2.102996    1.416657
H        0.115755    2.261201    1.281766
Ni      -0.683155   -0.547532   -0.089789
H       -1.666276   -1.621551   -0.201777
C       -2.631905    0.107759    0.447669
C       -2.022779    1.018539   -0.388993
H       -2.556162    0.199364    1.529108
H       -3.407681   -0.560262    0.093414
H       -1.531732    1.895816    0.015218
H       -2.261742    1.044694   -1.449800

26
Ni-N-c_046, G=-575.184108 a.u., freq(imag)=i124.05
C        1.969874    0.993449    0.065600
H        3.012618    1.285957    0.118608
C        0.937253    1.824385    0.135772
H        1.073136    2.897318    0.244906
O        1.724423   -0.353577   -0.123247
N       -0.422569    1.314570    0.041207
C       -1.073896    1.938488   -1.151892
H       -0.539426    1.636603   -2.054717
H       -2.113271    1.612462   -1.218895
H       -1.054605    3.032617   -1.071097
C        2.858052   -1.254088    0.040761
H        3.687057   -0.886903   -0.568659
H        3.136328   -1.299825    1.096454
H        2.527442   -2.226210   -0.315118
C       -1.160641    1.698215    1.281721
H       -2.193484    1.347727    1.220236
H       -0.672973    1.247031    2.148448
H       -1.170594    2.788744    1.404399
Ni      -0.195398   -0.755344   -0.114393
H        0.146811   -2.166113   -0.241739
C       -1.788673   -2.031094    0.544803
C       -2.198481   -1.155870   -0.440138
H       -1.872915   -1.770888    1.598498
H       -1.594859   -3.076634    0.333512
H       -2.717881   -0.240425   -0.180330
H       -2.280575   -1.486127   -1.473737

30
Ni-N-c_047, G=-881.237673 a.u., freq(imag)=i54.03
C       -1.126345   -1.899146    0.073670
H       -1.871876   -2.694629    0.114369
C        0.182612   -2.145882    0.089842
H        0.537497   -3.173341    0.144439
N       -1.697971   -0.554291   -0.001335
P        1.316128   -0.728855    0.016232
C       -2.536859   -0.484690   -1.245419
H       -3.282101   -1.290437   -1.243852
H       -3.040879    0.481136   -1.278062
H       -1.894106   -0.591490   -2.121191
C       -2.581960   -0.368327    1.198397
H       -3.088655    0.593156    1.118289
H       -3.324924   -1.174741    1.248480
H       -1.971539   -0.384993    2.103173
C        2.429602   -1.071607   -1.415160
H        3.194878   -0.291158   -1.480499
H        2.929774   -2.039067   -1.303035
H        1.854812   -1.071327   -2.345515
C        2.422610   -0.913582    1.482330
H        2.930403   -1.883613    1.474299
H        3.181052   -0.123852    1.469520
H        1.841861   -0.822086    2.404509
Ni      -0.333645    0.926581   -0.053219
H       -1.501765    1.829625   -0.107502
C        0.537002    2.779610    0.634467
C        0.968007    2.527059   -0.641058
H        1.129968    2.482122    1.496873
H       -0.299551    3.441059    0.829020
H        1.941313    2.087371   -0.832261
H        0.451772    2.954247   -1.497470

22
Ni-N-c_048, G=-858.524599 a.u., freq(imag)=i114.04
C        2.319540   -0.529614    0.041375
H        3.372932   -0.803740    0.071859
C        1.976984    0.761336    0.061445
H        2.699945    1.575872    0.104031
N        0.573143    1.167601    0.030623
C        0.379542    2.064834   -1.138225
H       -0.644412    2.443979   -1.163810
H        1.068311    2.921182   -1.088271
H        0.579752    1.500958   -2.051491
C        0.280420    1.900448    1.289875
H       -0.752885    2.258718    1.292312
H        0.431881    1.224481    2.133904
H        0.948010    2.767728    1.401652
S        1.162886   -1.846959   -0.034630
Ni      -0.622604   -0.558996   -0.079035
H       -1.182980   -1.902165   -0.192464
C       -2.704043   -0.549115    0.441595
C       -2.412641    0.512086   -0.384528
H       -2.676841   -0.444007    1.523950
H       -3.203976   -1.436534    0.072235
H       -2.236477    1.498411    0.029305
H       -2.627348    0.465309   -1.449725

26
Ni-N-c_049, G=-898.175712 a.u., freq(imag)=i100.14
C        1.801826    1.386525   -0.027915
H        2.748378    1.917559    0.015980
C        0.637852    1.989454    0.195750
H        0.592195    3.051115    0.440237
N       -0.647023    1.307132    0.117086
C       -1.420354    1.922808   -1.009635
H       -2.416537    1.480226   -1.052340
H       -1.522050    3.005698   -0.864095
H       -0.899265    1.733937   -1.950112
C       -1.357825    1.551017    1.410175
H       -2.354770    1.109184    1.372474
H       -0.790455    1.098692    2.226395
H       -1.462928    2.627180    1.598994
S        1.826071   -0.308734   -0.572752
C        2.846787   -1.124974    0.721475
H        2.405466   -0.994218    1.709738
H        2.884314   -2.183815    0.457833
H        3.853120   -0.702215    0.683956
Ni      -0.320504   -0.739833   -0.188027
H        0.141681   -2.110837   -0.402088
C       -1.820653   -2.185017    0.528612
C       -2.371368   -1.273185   -0.333983
H       -1.820296   -2.015341    1.603692
H       -1.549219   -3.183484    0.205253
H       -2.912579   -0.412653    0.042399
H       -2.508528   -1.515645   -1.385996

18
Ni-N-c_050, G=-782.035433 a.u., freq(imag)=i95.05
C        1.371643   -1.958043    0.033529
H        1.879691   -2.929645    0.065095
C        2.162039   -0.735690    0.075060
H        3.243971   -0.806066    0.148128
O        0.127202   -1.968045   -0.038761
P        1.257747    0.677022   -0.011569
C        2.355219    2.143554    0.064072
H        3.408089    1.857823    0.124103
H        2.190957    2.761616   -0.826315
H        2.087411    2.746732    0.939806
Ni      -0.964359   -0.366044   -0.076873
H       -2.094504   -1.268754   -0.139334
C       -2.654523    0.747343    0.656153
C       -2.174584    1.312491   -0.500358
H       -2.306135    1.076417    1.633866
H       -3.524907    0.099325    0.652789
H       -1.494827    2.158631   -0.470973
H       -2.630270    1.084235   -1.461843

14
Ni-N-c_051, G=-798.976659 a.u., freq(imag)=i86.73
C        2.153099   -0.977092    0.026233
H        3.039963   -1.621246    0.051552
C        2.310348    0.501321    0.094456
H        3.313879    0.918046    0.177084
O        1.035006   -1.490413   -0.055506
S        0.990319    1.458612    0.046398
Ni      -0.589117   -0.435197   -0.083816
H       -1.335774   -1.671698   -0.179984
C       -2.575036    0.010879    0.651207
C       -2.306649    0.717243   -0.496708
H       -2.365979    0.429879    1.634517
H       -3.166231   -0.899153    0.633455
H       -1.957430    1.745666   -0.454637
H       -2.648887    0.355430   -1.464583

14
Ni-N-c_052, G=-861.231769 a.u., freq(imag)=i116.08
C        2.365275    0.342722    0.073271
H        3.316289    0.848678    0.112982
C        2.089180   -0.974618    0.022596
H        2.938066   -1.666954    0.036699
O        0.908067   -1.538075   -0.046780
Cl       0.944895    1.424274    0.043407
Ni      -0.572322   -0.424149   -0.067759
H       -1.330813   -1.648824   -0.211379
C       -2.659337   -0.189339    0.359806
C       -2.153736    0.940741   -0.240259
H       -2.687495   -0.291387    1.441623
H       -3.262186   -0.899520   -0.195651
H       -1.823268    1.784511    0.358405
H       -2.301629    1.124576   -1.301578

14
Ni-N-c_053, G=-500.860262 a.u., freq(imag)=i8.88
C        2.135475    0.863834   -0.000860
H        2.854856    1.664796   -0.001504
C        2.224888   -0.472500   -0.001016
H        3.212898   -0.940180   -0.002207
O        1.187084   -1.289716    0.000291
F        0.790082    1.344740    0.000785
Ni      -0.389930   -0.327044    0.000759
H       -1.080047   -1.607783    0.000474
C       -2.560834   -0.267201   -0.001614
C       -1.992124    0.982674   -0.000332
H       -2.904030   -0.731310    0.917868
H       -2.900833   -0.730867   -0.922504
H       -1.859733    1.538073    0.925134
H       -1.856905    1.538721   -0.924998

18
Ni-N-c_054, G=-516.117189 a.u., freq(imag)=i86.37
C        1.959841   -1.145692    0.110615
H        2.808599   -1.830023    0.191474
C        2.099228    0.147703    0.445756
H        2.973372    0.664645    0.819584
O        0.824203   -1.674105   -0.314800
O        0.906936    0.922666    0.358463
C        1.101095    2.129706   -0.396142
H        1.888707    2.726766    0.077806
H        1.388264    1.898969   -1.427950
H        0.165453    2.690664   -0.377991
Ni      -0.551758   -0.452339   -0.132723
H       -1.409239   -1.553806   -0.535795
C       -2.597621   -0.153248    0.392116
C       -1.996166    1.035899    0.047464
H       -2.608372   -0.505332    1.420459
H       -3.284929   -0.653655   -0.281025
H       -1.551712    1.668530    0.810068
H       -2.168295    1.484027   -0.928538

22
Ni-N-c_055, G=-822.171779 a.u., freq(imag)=i89.05
C       -1.076493    2.153170    0.037304
H       -1.473372    3.176247    0.068235
C       -1.937550    1.091147    0.072499
H       -3.013495    1.228157    0.119438
O        0.227163    2.101758   -0.034347
C       -1.826346   -1.480144   -1.365708
H       -1.635702   -0.973252   -2.315967
H       -1.368253   -2.475175   -1.401608
H       -2.908580   -1.599700   -1.241740
C       -1.595741   -1.469803    1.499871
H       -1.275291   -0.944287    2.404128
H       -2.681874   -1.609521    1.542130
H       -1.117617   -2.455992    1.479084
P       -1.104675   -0.473342    0.013867
Ni       1.076203    0.431075   -0.078597
H        2.328092    1.218970   -0.153934
C        2.533587   -0.933338    0.600575
C        1.978134   -1.407159   -0.566711
H        2.153579   -1.251738    1.569321
H        3.490306   -0.426562    0.610685
H        1.208975   -2.171007   -0.554616
H        2.458817   -1.223412   -1.524653

18
Ni-N-c_056, G=-839.116889 a.u., freq(imag)=i111.02
C       -2.217222   -0.322356   -0.410931
H       -3.237873   -0.133104   -0.719243
C       -1.766805   -1.521603    0.047257
H       -2.476939   -2.351598    0.147365
O       -0.541577   -1.812424    0.393129
S       -1.000420    0.935730   -0.623794
C       -1.269278    2.052663    0.821853
H       -1.229255    1.482449    1.751725
H       -0.488652    2.818918    0.812541
H       -2.244904    2.533301    0.718895
Ni       0.746407   -0.490125    0.142803
H        1.664066   -1.469937    0.714980
C        2.717628   -0.006564   -0.457571
C        2.100601    1.112939    0.056239
H        2.684675   -0.226732   -1.522460
H        3.449644   -0.564045    0.114508
H        1.641844    1.842927   -0.602378
H        2.287791    1.428560    1.080181

18
Ni-N-c_057, G=-900.857034 a.u., freq(imag)=i116.86
C        2.373014   -0.248249    0.300964
H        3.392577   -0.534950    0.517412
C        1.880369    0.981463    0.383668
H        2.494552    1.828130    0.674075
O        0.553522    1.255897    0.123576
C        0.316585    2.643003   -0.273384
H        0.875050    2.857485   -1.186972
H       -0.750061    2.742205   -0.454604
H        0.624432    3.302783    0.541295
Cl       1.326343   -1.579850   -0.182681
Ni      -0.657893   -0.412959   -0.154872
H       -1.266219   -1.661100   -0.535498
C       -2.619472   -0.585741    0.678072
C       -2.489249    0.517841   -0.143867
H       -2.408887   -0.522017    1.744287
H       -3.133991   -1.483161    0.349290
H       -2.273880    1.489546    0.292143
H       -2.876060    0.504300   -1.160760

18
Ni-N-c_058, G=-540.484954 a.u., freq(imag)=i130.56
C        2.129378   -1.122463    0.156725
H        2.925971   -1.841890    0.268553
C        2.126828    0.188798    0.340682
H        3.004815    0.749530    0.640559
O        0.945754    0.891177    0.180833
C        1.128710    2.291903   -0.185464
H        1.596952    2.354469   -1.170385
H        0.139022    2.742117   -0.204985
H        1.744932    2.777975    0.574658
F        0.923019   -1.703662   -0.224931
Ni      -0.628961   -0.403754   -0.174239
H       -1.504636   -1.460406   -0.603750
C       -2.569993   -0.181382    0.628951
C       -2.182768    0.906537   -0.139810
H       -2.364089   -0.216938    1.697630
H       -3.284544   -0.911177    0.261387
H       -1.756555    1.784034    0.340140
H       -2.557103    1.030591   -1.153892

26
Ni-N-c_059, G=-861.816906 a.u., freq(imag)=i74.80
C       -0.777531   -2.170018    0.082941
H       -1.351271   -3.091459    0.125294
C        0.554421   -2.100807    0.081075
H        1.131514   -3.020364    0.127476
O       -1.562614   -1.027335    0.041685
C        2.470900   -0.510949   -1.435185
H        1.903878   -0.651489   -2.359578
H        3.020449    0.433702   -1.503096
H        3.193346   -1.326766   -1.330096
C       -3.000571   -1.272946   -0.076662
H       -3.209386   -1.703841   -1.058540
H       -3.309008   -1.948434    0.724485
H       -3.483747   -0.306626    0.030728
C        2.433152   -0.357493    1.472192
H        2.970385    0.596585    1.460099
H        1.843315   -0.415027    2.391269
H        3.166133   -1.170741    1.466475
P        1.320204   -0.460981    0.004722
Ni      -0.695649    0.769310   -0.048711
H       -2.039411    1.372251   -0.102938
C       -0.397539    2.755356    0.638865
C        0.162334    2.600785   -0.610950
H        0.197893    2.620926    1.539947
H       -1.368207    3.219597    0.770703
H        1.226412    2.429368   -0.732892
H       -0.387271    2.891492   -1.503404

18
Ni-N-c_060, G=-839.109252 a.u., freq(imag)=i71.39
C        2.304095   -0.285418    0.300686
H        3.344020   -0.527750    0.506294
C        1.881977    0.965034    0.488010
H        2.476399    1.809032    0.822715
O        0.520052    1.266737    0.277117
C        0.350845    2.471195   -0.493551
H        0.752117    2.337296   -1.503365
H       -0.715133    2.689827   -0.536582
H        0.871990    3.295885    0.005873
S        1.266569   -1.600578   -0.243048
Ni      -0.591495   -0.430182   -0.107453
H       -1.103520   -1.733210   -0.487480
C       -2.655164   -0.600244    0.456053
C       -2.378424    0.679325    0.040028
H       -2.563970   -0.889070    1.499939
H       -3.184261   -1.299271   -0.182243
H       -2.099255    1.441352    0.762202
H       -2.662032    1.017021   -0.954173

22
Ni-N-c_061, G=-878.759408 a.u., freq(imag)=i112.33
C       -1.957026    1.156784   -0.224450
H       -2.971271    1.532941   -0.298952
C       -0.923315    1.977765   -0.043529
H       -1.028339    3.052731    0.061099
O        0.370499    1.503058    0.002569
C        1.415784    2.490469    0.230367
H        1.035341    3.485386   -0.005286
H        1.732323    2.441799    1.274219
H        2.239493    2.254764   -0.442619
S       -1.677107   -0.573535   -0.521019
C       -2.508797   -1.365369    0.919766
H       -3.576268   -1.143845    0.858902
H       -2.351253   -2.440884    0.815683
H       -2.090013   -1.005579    1.859696
Ni       0.516856   -0.570064   -0.074026
H        0.326422   -2.003714   -0.095369
C        2.409030   -1.639100   -0.418323
C        2.525525   -0.674425    0.550172
H        2.605646   -1.417895   -1.465502
H        2.304204   -2.689084   -0.166192
H        2.917753    0.306389    0.302953
H        2.486496   -0.935866    1.605835

18
Ni-N-c_062, G=-1105.010191 a.u., freq(imag)=i26.27
C        2.126493   -1.241009    0.063556
H        3.023154   -1.860495    0.112965
C        2.293013    0.182029    0.079754
H        3.298972    0.588815    0.155961
S        0.684119   -2.072403   -0.026734
P        0.900115    1.128877   -0.046657
C        1.345889    2.905611    0.021804
H        2.428315    3.047771    0.070143
H        0.949081    3.414388   -0.864392
H        0.879147    3.361981    0.903252
Ni      -0.893292   -0.436416   -0.048088
H       -1.743925   -1.620559    0.002905
C       -2.705926    0.517204    0.738041
C       -2.616391    0.766015   -0.602441
H       -2.321114    1.222363    1.472122
H       -3.296732   -0.308760    1.122077
H       -2.190418    1.691739   -0.980107
H       -3.120407    0.128613   -1.325163

22
Ni-N-c_063, G=-1206.910747 a.u., freq(imag)=i52.42
C       -1.991283    1.598709    0.043633
H       -2.718915    2.402164    0.067503
C       -2.231247    0.293202    0.054740
H       -3.272280   -0.026657    0.090070
P       -0.887888   -0.943975    0.010194
C       -1.317945   -2.024028   -1.421341
H       -0.609004   -2.856775   -1.474940
H       -2.327467   -2.433985   -1.316988
H       -1.255031   -1.453807   -2.352382
C       -1.197704   -2.001820    1.489300
H       -0.476743   -2.825894    1.501636
H       -1.071300   -1.414453    2.403118
H       -2.207772   -2.423193    1.469522
Cl      -0.334092    2.255573   -0.015254
Ni       1.046477    0.421909   -0.059463
H        2.105797    1.442857   -0.132494
C        2.742634   -0.633554    0.674828
C        2.459387   -1.032259   -0.612690
H        2.352047   -1.180254    1.530879
H        3.515268    0.098905    0.882888
H        1.899441   -1.941113   -0.810071
H        2.979438   -0.587851   -1.458196

22
Ni-N-c_064, G=-1145.161591 a.u., freq(imag)=i73.92
C       -1.882815    1.641005    0.053528
H       -2.643892    2.422136    0.087826
C       -2.248621    0.341480    0.073530
H       -3.293965    0.041195    0.114285
P       -0.910510   -0.854777    0.013035
C       -1.320621   -2.001772   -1.383423
H       -0.594900   -2.820718   -1.434066
H       -2.322025   -2.429600   -1.263602
H       -1.283246   -1.446135   -2.324860
C       -1.131147   -1.951270    1.491250
H       -0.380971   -2.749993    1.486172
H       -0.999852   -1.356591    2.399897
H       -2.127441   -2.406735    1.507126
S       -0.239912    2.269638   -0.024841
Ni       1.006496    0.440064   -0.073627
H        2.037364    1.501712   -0.162998
C        2.717494   -0.623430    0.616778
C        2.292174   -1.181952   -0.564789
H        2.405753   -1.035475    1.574276
H        3.530118    0.091730    0.648052
H        1.701758   -2.092103   -0.575990
H        2.726869   -0.878150   -1.513879

26
Ni-N-c_065, G=-1184.816255 a.u., freq(imag)=i243.41
C       -1.223338   -2.043494    0.008404
H       -1.957471   -2.844229    0.072034
C        0.086841   -2.228334    0.191762
H        0.470711   -3.223669    0.412780
P        1.220160   -0.803983    0.059684
C        2.407775   -1.248484   -1.277038
H        3.175201   -0.471842   -1.355406
H        2.896170   -2.205501   -1.067445
H        1.881959   -1.314132   -2.233512
C        2.221567   -0.876353    1.605534
H        2.990105   -0.096969    1.588117
H        1.579916   -0.712897    2.475984
H        2.716361   -1.848235    1.702689
S       -1.874866   -0.464373   -0.533065
C       -3.239036   -0.186629    0.665229
H       -3.724372    0.743423    0.363573
H       -3.948488   -1.013161    0.582337
H       -2.855644   -0.102319    1.682485
Ni      -0.196257    0.969741   -0.184107
H       -1.246249    2.018489   -0.269089
C        0.293738    2.973054    0.392245
C        1.374933    2.325784   -0.197975
H        0.173243    2.943652    1.473515
H       -0.271621    3.743768   -0.119278
H        2.181053    1.914710    0.398922
H        1.594914    2.512620   -1.247905

14
Ni-N-c_066, G=-1184.212008 a.u., freq(imag)=i108.26
C        2.013943    1.175825    0.090717
H        2.744782    1.981976    0.144170
C        2.497442   -0.069069    0.061923
H        3.526002   -0.401043    0.079230
S        0.338804    1.663183    0.042448
Cl       1.344252   -1.427414   -0.032272
Ni      -0.672429   -0.379126   -0.085388
H       -1.218056   -1.746616   -0.277460
C       -2.665819   -0.389941    0.560055
C       -2.465988    0.594723   -0.393955
H       -2.565577   -0.162378    1.619143
H       -3.171883   -1.317236    0.319875
H       -2.301711    1.626624   -0.104395
H       -2.736142    0.420111   -1.432683

18
Ni-N-c_067, G=-1162.102925 a.u., freq(imag)=i82.41
C       -2.216072    0.783316   -0.269314
C       -1.439727    1.853154   -0.016615
S       -1.435132   -0.793507   -0.535510
S        0.293864    1.835293    0.195788
C       -2.076550   -1.787435    0.873110
H       -3.162979   -1.858633    0.781025
H       -1.631901   -2.781679    0.798926
H       -1.804830   -1.320591    1.820625
H       -3.288694    0.830663   -0.432606
H       -1.913205    2.831512    0.065268
Ni       0.706980   -0.397134   -0.052774
H        0.789213   -1.885825   -0.082548
C        2.743590   -0.793763   -0.539036
C        2.684319   -0.015365    0.593337
H        2.835122   -0.337545   -1.522372
H        2.915958   -1.861884   -0.488476
H        2.807131    1.060616    0.542941
H        2.745681   -0.464901    1.581559

18
Ni-N-c_068, G=-1223.845169 a.u., freq(imag)=i85.87
C       -2.198532    0.515899   -0.429346
H       -3.063498    1.128035   -0.672972
C       -2.371963   -0.769470   -0.142252
H       -3.321886   -1.291486   -0.130858
S       -0.608702    1.304882   -0.554865
C       -0.724194    2.561219    0.787914
H        0.211496    3.124306    0.771810
H       -1.549603    3.238803    0.560808
H       -0.866918    2.082854    1.757244
Cl      -1.025741   -1.837668    0.271603
Ni       0.814870   -0.477558    0.109584
H        1.547483   -1.655919    0.543833
C        2.808021   -0.304255   -0.636183
C        2.532855    0.689846    0.280924
H        2.639421   -0.148562   -1.700509
H        3.389265   -1.179773   -0.366338
H        2.242631    1.682009   -0.052861
H        2.854958    0.594165    1.315751

20
Ni-N-c_069, G=-1039.202355 a.u., freq(imag)=i154.44
C        1.359300   -0.735219   -0.034779
C        1.369357    0.650201    0.012954
C        2.580047    1.331966    0.080213
C        3.762126    0.586480    0.098144
C        3.730829   -0.809654    0.049102
C        2.513100   -1.493433   -0.019294
H        2.597013    2.415854    0.117234
H        4.712533    1.106994    0.150952
H        4.655872   -1.376151    0.063535
H        2.455117   -2.575864   -0.059145
F        0.127540   -1.386760   -0.104639
Cl      -0.171970    1.522474   -0.019300
Ni      -1.631384   -0.404085   -0.088068
H       -2.332239   -1.648543   -0.260023
C       -3.637480   -0.339257    0.613626
C       -3.368424    0.667512   -0.299673
H       -3.487410   -0.187101    1.681205
H       -4.222479   -1.211049    0.336549
H       -3.092975    1.663329    0.040517
H       -3.684171    0.574125   -1.336819

22
Ni-N-c_070, G=-1015.899189 a.u., freq(imag)=i68.78
C        3.646177   -0.889604    0.019626
C        4.097426    0.453369    0.035816
C        3.332600    1.600532    0.035313
C        2.362727   -1.396547    0.001235
C        1.922693    1.697397    0.019257
C        1.095162   -0.735926   -0.005694
C        0.999253    0.685749    0.004552
H        4.432342   -1.640456    0.021909
H        5.175460    0.589122    0.049416
H        3.862392    2.548549    0.048263
H        2.286318   -2.480871   -0.009402
H        1.498358    2.698305    0.019820
F       -0.303192    1.155223   -0.005576
S       -0.307653   -1.726604   -0.031133
Ni      -1.896482   -0.207097   -0.041889
H       -2.798427   -1.330462   -0.086088
C       -3.996953    0.370895    0.355648
C       -3.267720    1.369183   -0.233315
H       -4.061665    0.274906    1.436718
H       -4.672372   -0.251205   -0.223353
H       -2.776514    2.129590    0.371530
H       -3.341425    1.559587   -1.302241

20
Ni-N-c_071, G=-977.451795 a.u., freq(imag)=i101.74
C        1.363053   -0.709826   -0.030835
C        1.247950    0.676120    0.006385
C        2.469167    1.374096    0.085783
C        3.686073    0.694343    0.121213
C        3.733162   -0.703062    0.077766
C        2.541599   -1.428620   -0.002502
H        2.444046    2.459043    0.117155
H        4.609826    1.262927    0.183361
H        4.683252   -1.227143    0.106502
H        2.521451   -2.512876   -0.038664
F        0.164254   -1.440267   -0.110695
S       -0.326153    1.477626   -0.059575
Ni      -1.574396   -0.421658   -0.127150
H       -2.268682   -1.711245   -0.359417
C       -3.456729   -0.287274    0.725349
C       -3.281518    0.690905   -0.247971
H       -3.222391   -0.075786    1.766697
H       -4.070709   -1.161577    0.546029
H       -3.003480    1.703110    0.024070
H       -3.686610    0.550244   -1.247204

24
Ni-N-c_072, G=-1017.095069 a.u., freq(imag)=i107.58
C        1.404618   -0.830643    0.162265
C        1.349709    0.508616   -0.206533
C        2.561754    1.154770   -0.484127
C        3.764211    0.456230   -0.364161
C        3.769373   -0.888391    0.017923
C        2.570840   -1.557903    0.285563
H        2.555499    2.194420   -0.796600
H        4.699702    0.962124   -0.578986
H        4.707289   -1.427641    0.102110
H        2.541303   -2.602757    0.574870
F        0.195756   -1.488250    0.415261
S       -0.229440    1.343067   -0.357330
C       -0.372158    2.185454    1.277608
H        0.429458    2.921247    1.363226
H       -1.335487    2.701800    1.282431
H       -0.320724    1.467578    2.097863
Ni      -1.563689   -0.618929   -0.050331
H       -2.202413   -1.910475    0.122194
C       -3.629089   -0.330260    0.319210
C       -3.271392    0.155795   -0.925392
H       -3.623398    0.313491    1.197382
H       -4.148830   -1.275960    0.429955
H       -3.057826    1.209394   -1.079032
H       -3.439254   -0.440042   -1.820351

26
Ni-N-c_073, G=-1072.680244 a.u., freq(imag)=i175.70
C        4.151922    0.355279   -0.166468
C        3.758492   -0.952545   -0.120915
C        2.428799   -1.456908   -0.031618
C        3.307966    1.503615   -0.138477
C        1.237094   -0.793694    0.033198
C        1.947994    1.614076   -0.035053
C        0.891749    0.621691    0.070081
H        5.217951    0.551470   -0.239852
H        4.534083   -1.712216   -0.155800
H        2.357885   -2.541138   -0.003947
H        3.832360    2.452857   -0.219697
H        1.586894    2.634461   -0.064904
N       -0.378724    0.970529    0.198895
C       -0.698337    2.376427    0.467152
H       -0.660765    2.991100   -0.442356
H       -1.705227    2.437549    0.880769
H       -0.024147    2.811340    1.212653
Cl      -0.170895   -1.882162    0.159975
Ni      -1.825595   -0.368260    0.005548
H       -2.750979   -1.503607   -0.042397
C       -3.906333    0.108710    0.148190
C       -3.266570    0.830568   -0.844761
H       -3.975593    0.492858    1.164563
H       -4.578962   -0.708328   -0.088908
H       -2.926080    1.843594   -0.670771
H       -3.351135    0.521076   -1.884499

26
Ni-N-c_074, G=-712.319178 a.u., freq(imag)=i180.45
C        4.073043    0.075555   -0.094496
C        3.596463   -1.205889   -0.051218
C        2.233742   -1.616552    0.013840
C        3.314744    1.285102   -0.087598
C        1.119011   -0.846003    0.045011
C        1.963629    1.504500   -0.026426
C        0.853055    0.577571    0.046784
H        5.151225    0.198379   -0.144648
H        4.322472   -2.013309   -0.066831
H        2.043466   -2.686357    0.048903
H        3.914559    2.190332   -0.146604
H        1.673878    2.547833   -0.055494
N       -0.413872    0.949987    0.119184
C       -0.722627    2.373730    0.258015
H       -0.592097    2.914353   -0.688917
H       -1.758905    2.487616    0.575723
H       -0.100998    2.852044    1.023249
F       -0.058231   -1.583644    0.117650
Ni      -1.757787   -0.509368   -0.001159
H       -2.535803   -1.741470   -0.060753
C       -3.824331   -0.261221    0.346562
C       -3.367881    0.511274   -0.713323
H       -3.829416    0.131772    1.362065
H       -4.432298   -1.144495    0.184913
H       -3.118352    1.557044   -0.577440
H       -3.531596    0.183046   -1.737764

34
Ni-N-c_075, G=-747.002794 a.u., freq(imag)=i125.22
C        3.404332   -0.858206   -0.868412
C        2.116684   -1.337491   -0.465274
C        1.036654   -0.666289    0.031855
C        3.959416    0.367599   -0.642071
C        0.898874    0.782401    0.229352
C        3.350925    1.466081    0.038762
C        2.052865    1.640031    0.424574
H        4.028739   -1.598269   -1.361942
H        2.000908   -2.406344   -0.599479
H        4.983147    0.519523   -0.972808
H        4.013844    2.302145    0.250186
C       -0.594918    2.624391    0.646253
H       -0.263243    3.310066   -0.144345
H       -1.664092    2.766887    0.803265
H       -0.095801    2.908903    1.580647
H        1.834674    2.593200    0.893334
C       -0.303617   -2.764036   -0.157869
H       -0.247342   -2.721741   -1.246531
H        0.480540   -3.421088    0.236839
H       -1.272124   -3.167421    0.131876
C       -0.275923   -1.489718    1.907652
H       -0.210686   -0.497579    2.353446
H       -1.233657   -1.941133    2.171695
H        0.542074   -2.116896    2.281270
N       -0.338180    1.227730    0.299392
N       -0.192405   -1.388277    0.407577
Ni      -1.661126   -0.166304   -0.158143
H       -2.504000   -1.336900   -0.413254
C       -3.763773    0.324225   -0.459196
C       -2.940251    1.145629   -1.190904
H       -4.083486    0.597265    0.544703
H       -4.305265   -0.494003   -0.918752
H       -2.669379    2.131324   -0.834861
H       -2.756847    0.944719   -2.244396

24
Ni-N-c_076, G=-649.033237 a.u., freq(imag)=i114.37
C        3.629747   -0.715823    0.030316
C        2.532865   -1.516806   -0.013029
C        1.230903   -0.904512   -0.024707
C        1.114858    0.604291    0.007797
C        2.340464    1.384343    0.057101
C        3.531886    0.738482    0.063933
H        4.621408   -1.158779    0.040994
H        2.590063   -2.599465   -0.037726
H        2.304956    2.466324    0.077093
H        4.454595    1.309551    0.093902
O        0.172825   -1.571745   -0.055440
N       -0.116909    1.017965   -0.017007
C       -0.455005    2.432825    0.024475
H       -0.932579    2.703392   -0.924626
H       -1.188072    2.590349    0.822625
H        0.395692    3.093755    0.194307
Ni      -1.445655   -0.557644   -0.069603
H       -2.159372   -1.819518   -0.099660
C       -3.466780   -0.247928    0.642852
C       -3.196240    0.518846   -0.465190
H       -3.298965    0.133751    1.648609
H       -4.033331   -1.169907    0.575328
H       -2.907609    1.559438   -0.365963
H       -3.508869    0.191036   -1.454738

26
Ni-N-c_077, G=-687.955592 a.u., freq(imag)=i168.33
C        3.498511   -1.251865    0.026535
C        2.161275   -1.646319    0.035206
C        0.971539   -0.894054    0.011610
C        4.041954    0.026945   -0.022993
C        0.849224    0.579758    0.018037
C        3.326426    1.229309   -0.069814
C        1.959596    1.469719   -0.053419
H        4.214962   -2.071286    0.056085
H        1.967471   -2.715601    0.066898
H        5.126142    0.103253   -0.033776
H        3.937493    2.129116   -0.128712
O       -0.139965   -1.548867    0.004899
N       -0.421164    0.988538    0.087471
H        1.698975    2.520344   -0.114151
C       -0.670082    2.415077    0.208030
H       -0.053205    2.871464    0.995024
H       -0.472531    2.959071   -0.729219
H       -1.711072    2.592462    0.480169
Ni      -1.695494   -0.519248   -0.048993
H       -2.408253   -1.798881   -0.151892
C       -3.757068   -0.385918    0.408272
C       -3.373576    0.590091   -0.492835
H       -3.739249   -0.193243    1.479118
H       -4.341104   -1.246146    0.104337
H       -3.151796    1.595089   -0.160119
H       -3.572912    0.468001   -1.555219

30
Ni-N-c_078, G=-727.587715 a.u., freq(imag)=i178.26
C       -3.589669    0.962239   -0.267361
C       -2.247449    1.410945   -0.119720
C       -1.084491    0.707324    0.045755
C       -4.069677   -0.318529   -0.238291
C       -0.857265   -0.739230    0.107692
C       -3.306537   -1.503297   -0.059951
C       -1.955055   -1.677170    0.089294
H       -4.316258    1.757305   -0.410725
H       -2.148776    2.489275   -0.148753
H       -5.140824   -0.451124   -0.359908
H       -3.884884   -2.424360   -0.054519
O        0.112784    1.389693    0.194864
N        0.404589   -1.128604    0.206582
H       -1.650892   -2.712033    0.182261
C        0.703311   -2.537646    0.458738
H        1.736599   -2.631315    0.793014
H        0.075953   -2.948586    1.257647
H        0.573831   -3.155114   -0.440384
C        0.125238    2.836820    0.350540
H       -0.543312    3.117528    1.167351
H        1.152079    3.089972    0.595788
H       -0.169461    3.313528   -0.587413
Ni       1.733077    0.294506   -0.037822
H        2.570022    1.491301   -0.170130
C        3.844548   -0.017263    0.090594
C        3.238366   -0.857899   -0.827215
H        3.962980   -0.316934    1.130401
H        4.451615    0.823786   -0.224396
H        2.980866   -1.876505   -0.566763
H        3.282009   -0.627994   -1.889891

34
Ni-N-c_079, G=-1033.643886 a.u., freq(imag)=i82.64
C       -3.567401    0.585345   -0.963084
C       -2.302771    1.144845   -0.586914
C       -1.193028    0.547496   -0.058571
C       -4.049144   -0.652431   -0.651168
C       -0.970951   -0.870795    0.249845
C       -3.390661   -1.666504    0.116457
C       -2.091250   -1.759267    0.522386
H       -4.229694    1.255349   -1.505258
H       -2.229434    2.213719   -0.774141
H       -5.061456   -0.886493   -0.969952
H       -4.022292   -2.507344    0.394902
C        0.572075   -2.609898    0.876948
H        0.271907   -3.389773    0.165005
H        1.642255   -2.701154    1.061312
H        0.066926   -2.800177    1.831685
H       -1.846419   -2.656253    1.080128
C        0.275101    3.082814   -0.650531
H        0.251147    2.868367   -1.722497
H       -0.586692    3.699732   -0.376577
H        1.188065    3.646079   -0.435365
C        0.197281    2.026686    2.070080
H        0.136155    1.139335    2.705544
H        1.091296    2.592297    2.350013
H       -0.689183    2.649452    2.227017
N        0.284879   -1.265377    0.369527
P        0.340616    1.519627    0.304687
Ni       1.757774   -0.025892   -0.139045
H        2.631065    1.141510   -0.365015
C        3.827781   -0.752124   -0.573459
C        2.908633   -1.527009   -1.219074
H        4.194736   -1.014872    0.416957
H        4.357469    0.045078   -1.081558
H        2.571547   -2.469995   -0.806349
H        2.647547   -1.331602   -2.257071

24
Ni-N-c_080, G=-972.003874 a.u., freq(imag)=i94.23
C        1.379579   -0.799852   -0.033508
C        1.120749    0.672343   -0.050072
C        2.264733    1.558629    0.108401
C        3.509783    1.044020    0.271634
C        3.742295   -0.381944    0.281822
C        2.714134   -1.271318    0.144411
H        2.117785    2.630268    0.136991
H        4.355793    1.709869    0.410413
H        4.757955   -0.744803    0.407612
H        2.889906   -2.341829    0.158035
N       -0.123333    1.045172   -0.214862
C       -0.465045    2.452185   -0.391152
H        0.377678    3.077667   -0.687485
H       -1.232671    2.520225   -1.166840
H       -0.891079    2.846149    0.540521
S        0.111464   -1.872364   -0.283284
Ni      -1.533079   -0.411918   -0.148320
H       -2.327541   -1.633358   -0.171243
C       -3.344535   -0.008339    1.079580
C       -3.318818    0.797616   -0.024712
H       -2.925181    0.322999    2.027798
H       -3.916263   -0.929430    1.104144
H       -2.966679    1.820338    0.043249
H       -3.850821    0.517213   -0.932075

26
Ni-N-c_081, G=-1010.927762 a.u., freq(imag)=i109.46
C        4.137993    0.316402    0.182117
C        3.708583   -0.983202   -0.000025
C        2.393860   -1.474859   -0.084197
C        3.311608    1.448319    0.307766
C        1.151848   -0.842533   -0.050566
C        1.940494    1.568707    0.211056
C        0.897551    0.607866   -0.033295
H        5.209748    0.484267    0.252155
H        4.483954   -1.743753   -0.070293
H        2.325840   -2.555055   -0.194288
H        3.833119    2.382786    0.509487
H        1.583927    2.579224    0.374370
N       -0.365545    0.991062   -0.221256
C       -0.617053    2.411227   -0.449567
H        0.156166    2.869440   -1.078794
H       -1.564580    2.527707   -0.974512
H       -0.675034    2.986944    0.487923
S       -0.239957   -1.884347   -0.100194
Ni      -1.808237   -0.371643   -0.122256
H       -2.617581   -1.583180   -0.283469
C       -3.626916   -0.030995    0.919587
C       -3.476280    0.923094   -0.061642
H       -3.273451    0.152481    1.932164
H       -4.295336   -0.875469    0.803302
H       -3.082114    1.900286    0.187221
H       -3.986044    0.828281   -1.017602

30
Ni-N-c_082, G=-1050.574474 a.u., freq(imag)=i117.24
C       -4.027949    0.435267    0.592438
C       -3.548677   -0.842395    0.655292
C       -2.283377   -1.323487    0.197809
C       -3.355937    1.576428    0.058593
C       -1.169811   -0.633586   -0.189537
C       -2.052059    1.737447   -0.318042
C       -0.935458    0.812750   -0.244896
H       -5.044852    0.601876    0.936964
H       -4.219090   -1.606573    1.039558
H       -2.213625   -2.407051    0.169535
H       -3.974202    2.466147   -0.037818
H       -1.797890    2.731180   -0.668036
N        0.321512    1.214267   -0.315090
C        0.610940    2.623183   -0.591675
H        0.348066    3.270821    0.255049
H        1.674618    2.736590   -0.799741
H        0.075389    2.977617   -1.480140
S        0.276518   -1.533437   -0.805653
C        0.272076   -3.120784    0.105815
H        1.238636   -3.579634   -0.110984
H        0.171493   -2.952876    1.179131
H       -0.522082   -3.766050   -0.274272
Ni       1.755444   -0.123560    0.003719
H        2.649983   -1.279086    0.145057
C        3.836204    0.422722    0.415091
C        2.956866    1.137088    1.192426
H        4.167062    0.796545   -0.552006
H        4.398021   -0.413463    0.815043
H        2.649164    2.138048    0.917324
H        2.755096    0.832928    2.217404

24
Ni-N-c_083, G=-1034.226417 a.u., freq(imag)=i144.90
C        1.434276   -0.762205   -0.014126
C        1.107689    0.616817   -0.032582
C        2.228081    1.478184    0.134709
C        3.521666    0.985043    0.273863
C        3.785241   -0.386863    0.256571
C        2.715815   -1.272734    0.105877
H        2.070708    2.549907    0.153558
H        4.340250    1.689705    0.397842
H        4.796300   -0.766052    0.364963
H        2.873399   -2.346760    0.093993
N       -0.184462    1.032820   -0.240224
C       -0.369848    2.471645   -0.356308
H        0.272220    2.897974   -1.141747
H       -1.403512    2.688537   -0.629980
H       -0.144245    3.013131    0.578434
Cl       0.072752   -1.897497   -0.188307
Ni      -1.599246   -0.231287   -0.242938
H       -2.490282   -1.249565   -0.827683
C       -3.333035   -0.402031    0.847672
C       -3.103958    0.908815    0.417736
H       -2.975042   -0.733461    1.820749
H       -4.124379   -1.005048    0.417090
H       -2.632077    1.629531    1.077705
H       -3.665548    1.315817   -0.420327

32
Ni-N-c_084, G=-708.536449 a.u., freq(imag)=i151.52
C       -2.312777   -1.467194    0.028539
C       -1.185299   -0.654708    0.005995
C       -1.276763    0.759149   -0.008540
C       -2.588137    1.308894    0.000462
C       -3.710363    0.486200    0.022485
C       -3.593321   -0.906012    0.037149
H       -2.205119   -2.549303    0.043077
H       -2.718962    2.384489   -0.013369
H       -4.697071    0.944363    0.027548
H       -4.472439   -1.542577    0.055658
C       -0.245881    2.927717   -0.046671
H        0.742278    3.385922   -0.041198
H       -0.781097    3.290582   -0.940712
H       -0.797774    3.301658    0.832594
C        0.416324   -1.946772    1.275345
H        1.439511   -2.331709    1.307893
H        0.260993   -1.265095    2.114250
H       -0.275271   -2.793655    1.374236
N       -0.117623    1.480205   -0.034364
N        0.184064   -1.207112    0.007753
C        0.371500   -2.106080   -1.160749
H        1.386625   -2.508489   -1.167025
H       -0.334545   -2.945692   -1.135743
H        0.205772   -1.532418   -2.074963
Ni       1.443377    0.457095   -0.067426
H        2.131774    1.737341   -0.130569
C        3.514732    0.381707    0.446848
C        3.162481   -0.692519   -0.344407
H        3.489232    0.312516    1.532077
H        4.087210    1.213255    0.052655
H        2.949582   -1.654848    0.106071
H        3.394683   -0.698951   -1.407019

26
Ni-N-c_085, G=-687.955592 a.u., freq(imag)=i168.34
C        3.498511   -1.251865    0.026536
C        2.161275   -1.646319    0.035206
C        0.971539   -0.894054    0.011610
C        4.041954    0.026945   -0.022993
C        0.849224    0.579758    0.018037
C        3.326426    1.229309   -0.069814
C        1.959596    1.469719   -0.053419
H        4.214962   -2.071287    0.056086
H        1.967471   -2.715601    0.066897
H        5.126142    0.103253   -0.033775
H        3.937493    2.129115   -0.128711
O       -0.139965   -1.548867    0.004899
N       -0.421164    0.988538    0.087471
C       -0.670082    2.415077    0.208029
H       -0.472530    2.959071   -0.729219
H       -1.711072    2.592462    0.480167
H       -0.053205    2.871464    0.995023
H        1.698975    2.520344   -0.114151
Ni      -1.695494   -0.519248   -0.048994
H       -2.408253   -1.798880   -0.151892
C       -3.757067   -0.385919    0.408273
C       -3.373577    0.590091   -0.492834
H       -3.739248   -0.193244    1.479119
H       -4.341104   -1.246146    0.104338
H       -3.151797    1.595089   -0.160117
H       -3.572913    0.468002   -1.555217

28
Ni-N-c_086, G=-689.118781 a.u., freq(imag)=i165.11
C       -2.563012    1.203837    0.111676
C       -1.298684    0.649281    0.013487
C       -1.060063   -0.751098   -0.018962
C       -2.202484   -1.574024    0.113419
C       -3.480464   -1.024092    0.234076
C       -3.674452    0.355039    0.229616
H       -2.701980    2.279471    0.114638
H       -2.086586   -2.651733    0.111123
H       -4.334389   -1.690203    0.329829
H       -4.668948    0.779907    0.324120
C        0.426344   -2.606899   -0.320474
H        1.465725   -2.825212   -0.573270
H        0.182638   -3.144024    0.613110
H       -0.200748   -3.041933   -1.114556
C       -0.221415    2.814424   -0.251876
H        0.798769    3.180136   -0.348521
H       -0.792901    3.043052   -1.157933
H       -0.705858    3.269183    0.618731
N        0.232503   -1.173572   -0.218370
O       -0.120614    1.399016   -0.070476
Ni       1.517033    0.214655   -0.199481
H        2.306481    1.367085   -0.691361
C        3.311284    0.407790    0.789483
C        3.121919   -0.877081    0.267466
H        3.004683    0.638551    1.808258
H        4.045529    1.084218    0.367100
H        2.742061   -1.672521    0.899716
H        3.652152   -1.186513   -0.630590

32
Ni-N-c_087, G=-995.168279 a.u., freq(imag)=i111.50
C       -2.505030   -1.366863    0.041513
C       -1.338684   -0.598158    0.015765
C       -1.372667    0.830776   -0.006805
C       -2.671553    1.419273    0.002462
C       -3.818629    0.634783    0.032396
C       -3.760964   -0.764152    0.052653
H       -2.430265   -2.453366    0.056221
H       -2.780170    2.496183   -0.018038
H       -4.787128    1.130828    0.037934
H       -4.667016   -1.361712    0.076493
C       -0.369139    3.004708   -0.048065
H        0.605316    3.486273   -0.038295
H       -0.910611    3.352866   -0.943403
H       -0.933366    3.358449    0.830745
C        0.504207   -2.355383    1.477746
H        1.498780   -2.814906    1.499475
H        0.378312   -1.752945    2.381987
H       -0.250002   -3.149850    1.476439
N       -0.202819    1.553002   -0.038247
C        0.420128   -2.462280   -1.408332
H        1.403057   -2.944804   -1.439614
H       -0.348491   -3.237139   -1.316459
H        0.266429   -1.923667   -2.347792
P        0.333134   -1.259391   -0.004690
Ni       1.496382    0.713329   -0.068781
H        2.072596    2.064862   -0.162168
C        3.489695    0.539338    0.611369
C        3.305121   -0.301379   -0.466445
H        3.381639    0.172293    1.630068
H        3.987445    1.494928    0.507719
H        3.155681   -1.365774   -0.323377
H        3.586915    0.010128   -1.469512

26
Ni-N-c_088, G=-1010.927762 a.u., freq(imag)=i109.45
C        3.311595    1.448293    0.308048
C        4.138017    0.316484    0.181625
C        3.708624   -0.983094   -0.000745
C        1.940453    1.568630    0.211712
C        2.393896   -1.474821   -0.084488
C        0.897555    0.607835   -0.033037
C        1.151871   -0.842552   -0.050379
H        3.833094    2.382689    0.510125
H        5.209787    0.484399    0.251318
H        4.484018   -1.743573   -0.071527
H        1.583818    2.579018    0.375695
H        2.325893   -2.555005   -0.194707
S       -0.239936   -1.884371   -0.099586
N       -0.365513    0.991041   -0.221120
C       -0.616968    2.411174   -0.449689
H        0.156647    2.869393   -1.078415
H       -1.564129    2.527525   -0.975338
H       -0.675655    2.986960    0.487716
Ni      -1.808237   -0.371686   -0.122286
H       -2.617526   -1.583297   -0.283288
C       -3.627095   -0.030711    0.919279
C       -3.476347    0.923042   -0.062248
H       -3.273782    0.153158    1.931838
H       -4.295400   -0.875302    0.803196
H       -3.082224    1.900308    0.186388
H       -3.985939    0.827902   -1.018266

28
Ni-N-c_089, G=-1012.111621 a.u., freq(imag)=i87.70
C       -1.419998   -0.544422   -0.236300
C       -1.083668    0.810054    0.050847
C       -2.184344    1.714843    0.060888
C       -3.484761    1.281980   -0.175246
C       -3.778723   -0.059976   -0.440495
C       -2.723807   -0.971588   -0.477505
H       -2.011109    2.768161    0.246038
H       -4.288939    2.014470   -0.160052
H       -4.796764   -0.383557   -0.632984
H       -2.909261   -2.018585   -0.706813
N        0.218616    1.151060    0.311922
C        0.423877    2.528041    0.731454
H       -0.251622    2.804128    1.555857
H        1.440471    2.661656    1.103836
H        0.259662    3.261099   -0.078355
S       -0.055379   -1.695556   -0.306525
C       -0.235003   -2.600049    1.287431
H       -1.175045   -3.155481    1.269737
H        0.605925   -3.292206    1.367811
H       -0.224680   -1.895628    2.120359
Ni       1.584633   -0.186348    0.037374
H        2.409147   -1.401661    0.211040
C        3.322110    0.150035   -1.091991
C        3.228777    1.066417   -0.060118
H        2.915089    0.381174   -2.074442
H        3.999780   -0.694333   -1.050576
H        2.822806    2.053121   -0.244417
H        3.803805    0.934844    0.853632

28
Ni-N-c_090, G=-1073.887892 a.u., freq(imag)=i133.34
C        1.502006   -0.822377   -0.011426
C        1.233681    0.544827    0.010950
C        2.336191    1.407657    0.083739
C        3.636176    0.907778    0.135317
C        3.864863   -0.469089    0.112393
C        2.787637   -1.350721    0.037504
H        2.183701    2.481778    0.100100
H        4.471024    1.598564    0.193160
H        4.875805   -0.861317    0.152472
H        2.940142   -2.424514    0.018236
N       -0.146198    1.063704   -0.053139
C       -0.296049    1.873566   -1.306223
H       -1.307624    2.276263   -1.364041
H        0.412218    2.708503   -1.324874
H       -0.112461    1.232429   -2.170961
C       -0.407018    1.912989    1.151768
H       -1.431759    2.287024    1.120980
H       -0.267246    1.311099    2.052282
H        0.268590    2.773787    1.190584
Cl       0.137147   -1.959491   -0.108348
Ni      -1.565646   -0.487576   -0.073750
H       -2.380364   -1.693672   -0.140574
C       -3.547155   -0.205195    0.715328
C       -3.275479    0.653158   -0.331235
H       -3.342363    0.081952    1.745325
H       -4.175021   -1.080433    0.588021
H       -2.973564    1.676378   -0.137644
H       -3.640235    0.434135   -1.332850

28
Ni-N-c_091, G=-713.523659 a.u., freq(imag)=i125.46
C        1.369202   -0.919877   -0.047084
C        1.196402    0.454741    0.013177
C        2.356744    1.232418    0.114257
C        3.610608    0.620655    0.153170
C        3.728815   -0.770775    0.089919
C        2.587426   -1.568863   -0.013435
H        2.287003    2.314402    0.162352
H        4.500539    1.236201    0.233043
H        4.706876   -1.239401    0.120469
H        2.634690   -2.651104   -0.065406
N       -0.162452    1.012168   -0.042416
C       -0.306888    1.850985   -1.274063
H       -1.318429    2.257859   -1.320686
H        0.404782    2.683824   -1.268834
H       -0.124689    1.233142   -2.155942
C       -0.424042    1.834510    1.177662
H       -1.446849    2.216262    1.145855
H       -0.294438    1.214357    2.067269
H        0.258643    2.689158    1.236803
F        0.209426   -1.692719   -0.151872
Ni      -1.470195   -0.626178   -0.106387
H       -2.184869   -1.885264   -0.226395
C       -3.412292   -0.504817    0.731951
C       -3.238557    0.382669   -0.317173
H       -3.199184   -0.208786    1.758002
H       -3.984760   -1.418816    0.617366
H       -3.000941    1.423742   -0.124907
H       -3.625105    0.146824   -1.306684

30
Ni-N-c_092, G=-727.602250 a.u., freq(imag)=i117.71
C        3.558081   -1.355220    0.011678
C        2.243191   -1.734797   -0.050611
C        1.034551   -0.949594   -0.050703
C        4.115861   -0.050667    0.093546
C        0.983236    0.498573    0.003078
C        3.442337    1.145426    0.121192
C        2.040454    1.372819    0.074376
H        4.279249   -2.168817   -0.001794
H        2.031904   -2.799536   -0.106693
H        5.200619   -0.001087    0.137138
H        4.048932    2.044751    0.184228
O       -0.056259   -1.603897   -0.105947
N       -0.391706    1.035013   -0.033188
C       -0.586722    1.861709   -1.262795
H       -0.388037    1.249750   -2.145417
H       -1.618519    2.212665   -1.298786
H        0.075882    2.735514   -1.273724
H        1.773528    2.426358    0.102765
C       -0.676856    1.835049    1.193763
H       -1.719859    2.156399    1.176176
H       -0.508847    1.215770    2.077758
H       -0.046880    2.730551    1.256945
Ni      -1.672348   -0.659460   -0.082776
H       -2.317490   -1.954837   -0.175613
C       -3.683290   -0.569428    0.658752
C       -3.469260    0.356796   -0.337180
H       -3.533859   -0.315911    1.706739
H       -4.216273   -1.495033    0.473756
H       -3.259335    1.392203   -0.089594
H       -3.792767    0.158224   -1.356845

28
Ni-N-c_093, G=-689.145282 a.u., freq(imag)=i140.99
C        3.665948   -0.829671    0.031881
C        2.505269   -1.592422   -0.017489
C        1.236400   -0.968502   -0.031595
C        1.198583    0.439788    0.008892
C        2.367131    1.201346    0.057683
C        3.611063    0.570468    0.069565
H        4.631392   -1.330348    0.040998
H        2.539700   -2.677357   -0.048449
H        2.315642    2.287499    0.088804
H        4.522068    1.159981    0.109053
O        0.121703   -1.676229   -0.086555
N       -0.151604    1.032043    0.000398
C       -0.380789    1.785236    1.258877
H        0.328084    2.617615    1.360408
H       -1.395439    2.193992    1.275281
H       -0.251058    1.108209    2.106058
C       -0.315206    1.924499   -1.175426
H        0.405716    2.751972   -1.151206
H       -0.153644    1.342807   -2.085377
H       -1.324023    2.344121   -1.190636
Ni      -1.412129   -0.651978   -0.086335
H       -2.079578   -1.945815   -0.180430
C       -3.446138   -0.573534    0.514477
C       -3.141623    0.474508   -0.330132
H       -3.363714   -0.467397    1.594112
H       -4.023537   -1.426378    0.178085
H       -2.909736    1.454146    0.071312
H       -3.418495    0.437586   -1.381381

32
Ni-N-c_094, G=-728.794095 a.u., freq(imag)=i141.13
C       -2.633470    1.265546    0.055549
C       -1.355735    0.713092   -0.006037
C       -1.161725   -0.671048    0.006060
C       -2.277477   -1.508054    0.075465
C       -3.563077   -0.970451    0.137564
C       -3.736596    0.412379    0.128071
H       -2.784029    2.337626    0.049681
H       -2.150256   -2.585831    0.082179
H       -4.421561   -1.631350    0.193705
H       -4.732854    0.839932    0.177257
C        0.376116   -1.991434   -1.320435
H        1.392689   -2.382754   -1.380163
H       -0.323528   -2.833883   -1.343758
H        0.185258   -1.348092   -2.181886
C       -0.330773    2.927605   -0.158245
H        0.677776    3.319007   -0.250298
H       -0.924170    3.189709   -1.037228
H       -0.802382    3.294682    0.756434
N        0.214124   -1.193792   -0.064803
C        0.489324   -2.045900    1.131328
H       -0.178711   -2.913261    1.164953
H        1.518137   -2.409916    1.095608
H        0.344893   -1.453047    2.037127
O       -0.193542    1.482515   -0.085287
Ni       1.467560    0.462636   -0.052614
H        2.199174    1.722690   -0.059162
C        3.468887    0.300883    0.702619
C        3.231489   -0.575571   -0.337892
H        3.298040    0.004610    1.736151
H        4.051526    1.204924    0.565993
H        2.994073   -1.613784   -0.137310
H        3.571928   -0.340933   -1.344459

36
Ni-N-c_095, G=-1034.844930 a.u., freq(imag)=i52.26
C        1.457605   -0.676870    0.002422
C        1.320720    0.718604    0.016686
C        2.469002    1.526755    0.051425
C        3.738468    0.957803    0.071062
C        3.867859   -0.432997    0.054055
C        2.736859   -1.246507    0.019697
H        2.368426    2.608663    0.063154
H        4.620019    1.590473    0.098569
H        4.852702   -0.889652    0.067372
H        2.866867   -2.323273    0.006000
N        0.256143   -1.553515   -0.035001
P       -0.371001    1.394113   -0.019653
C        0.287980   -2.383153   -1.287754
H        1.201454   -2.985336   -1.332382
H       -0.581851   -3.039277   -1.299095
H        0.256905   -1.721923   -2.156187
C        0.261979   -2.455163    1.167528
H       -0.603362   -3.114908    1.117615
H        1.177345   -3.054801    1.201313
H        0.203169   -1.846088    2.071855
C       -0.427473    2.537880   -1.467045
H       -1.404571    3.030248   -1.510224
H        0.345395    3.309803   -1.396076
H       -0.282078    1.974347   -2.393010
C       -0.502845    2.523046    1.434752
H        0.261672    3.306029    1.404880
H       -1.488043    3.001211    1.438642
H       -0.389283    1.952749    2.361109
Ni      -1.531797   -0.601892   -0.031493
H       -2.131979   -1.955028   -0.052625
C       -3.503090   -0.179298    0.735417
C       -3.431816    0.233930   -0.568976
H       -3.324269    0.514049    1.554430
H       -3.919442   -1.144135    1.001685
H       -3.260281    1.274595   -0.823896
H       -3.757969   -0.416024   -1.377118

30
Ni-N-c_096, G=-1050.568110 a.u., freq(imag)=i105.49
C        3.766550   -1.111811    0.033948
C        2.472723   -1.576074   -0.016660
C        1.208809   -0.896729   -0.025739
C        4.234683    0.223191    0.092245
C        1.049097    0.531597    0.000817
C        3.467533    1.363788    0.100424
C        2.055644    1.476806    0.052682
H        4.535460   -1.880351    0.030724
H        2.373519   -2.658204   -0.053059
H        5.312830    0.354032    0.132045
H        4.000071    2.309931    0.145940
N       -0.343474    1.045935   -0.038084
C       -0.533772    1.859284   -1.281607
H       -0.339525    1.229599   -2.152564
H       -1.562298    2.214875   -1.323360
H        0.132017    2.729607   -1.309068
H        1.718238    2.508981    0.062096
C       -0.615401    1.861334    1.186654
H       -1.655571    2.187479    1.175296
H       -0.445276    1.244683    2.071976
H        0.017937    2.754381    1.241172
S       -0.154815   -1.934402   -0.074109
Ni      -1.780451   -0.500966   -0.059822
H       -2.535326   -1.744452   -0.112727
C       -3.851141   -0.218370    0.626626
C       -3.524307    0.697320   -0.339875
H       -3.718267    0.003383    1.683703
H       -4.434816   -1.103501    0.401078
H       -3.238305    1.707049   -0.065452
H       -3.809188    0.536427   -1.377536

28
Ni-N-c_097, G=-1012.129480 a.u., freq(imag)=i117.36
C        1.431612   -0.873959   -0.011988
C        1.255795    0.516483    0.007245
C        2.362891    1.372263    0.040720
C        3.657811    0.858375    0.052868
C        3.843871   -0.527514    0.031887
C        2.746416   -1.380108    0.000545
H        2.222930    2.449669    0.059857
H        4.509147    1.532163    0.079149
H        4.848133   -0.943349    0.040337
H        2.888512   -2.456851   -0.015402
N       -0.120158    1.063380    0.000572
C       -0.290204    1.951756   -1.182152
H       -1.300260    2.363455   -1.195691
H        0.424324    2.784225   -1.168113
H       -0.130497    1.362597   -2.087566
C       -0.342319    1.821292    1.262020
H       -1.359024    2.220234    1.284805
H       -0.203421    1.143781    2.107174
H        0.360151    2.659287    1.357960
S        0.053993   -1.981947   -0.051073
Ni      -1.536250   -0.489323   -0.071104
H       -2.260043   -1.753208   -0.166960
C       -3.598437   -0.270042    0.487568
C       -3.213396    0.765067   -0.334483
H       -3.539427   -0.180962    1.570051
H       -4.201148   -1.092683    0.121292
H       -2.935089    1.724633    0.086348
H       -3.456311    0.753871   -1.394548

32
Ni-N-c_098, G=-1051.785058 a.u., freq(imag)=i94.68
C        1.482704    0.620378   -0.222526
C        1.224031   -0.734246    0.011434
C        2.308510   -1.614596    0.114610
C        3.615950   -1.147978   -0.010970
C        3.862933    0.205251   -0.252269
C        2.793889    1.089211   -0.369851
H        2.143035   -2.672008    0.292919
H        4.442183   -1.847020    0.071976
H        4.880061    0.567722   -0.361209
H        2.971859    2.139021   -0.583487
N       -0.165359   -1.224262    0.140738
C       -0.333216   -1.851427    1.489508
H       -1.350426   -2.227295    1.597452
H        0.360547   -2.686839    1.631115
H       -0.143615   -1.100620    2.259558
C       -0.431360   -2.228242   -0.936207
H       -1.460212   -2.584136   -0.859146
H       -0.284469   -1.756481   -1.910178
H        0.237974   -3.091719   -0.855227
S        0.108925    1.756131   -0.428484
C        0.203818    2.780605    1.100329
H        1.140160    3.341266    1.081581
H       -0.640340    3.472155    1.062530
H        0.145906    2.159136    1.994457
Ni      -1.550852    0.340662   -0.078394
H       -2.310588    1.584006   -0.185208
C       -3.605871   -0.079841   -0.735718
C       -3.297533   -0.780963    0.401077
H       -3.446230   -0.508973   -1.723243
H       -4.189881    0.832920   -0.705726
H       -2.998708   -1.821100    0.341057
H       -3.601832   -0.415755    1.379896

22
Ni-N-c_099, G=-1053.288508 a.u., freq(imag)=i123.41
C        3.456486   -1.385748   -0.001459
C        4.145683   -0.145030    0.034660
C        3.603548    1.118511    0.053941
C        2.108696   -1.642920   -0.026590
C        2.234449    1.486835    0.043809
C        0.974676   -0.754882   -0.023140
C        1.119995    0.686860    0.013556
H        4.093304   -2.266886   -0.011672
H        5.230410   -0.208463    0.048059
H        4.299384    1.952300    0.080879
H        1.800455   -2.684833   -0.054579
H        2.045293    2.556959    0.064127
O       -0.172856   -1.300235   -0.054886
Cl      -0.433856    1.543664    0.015765
Ni      -1.842163   -0.430336   -0.066375
H       -2.464948   -1.717137   -0.218530
C       -3.915485   -0.389734    0.502254
C       -3.593398    0.668997   -0.316292
H       -3.848927   -0.309887    1.585337
H       -4.449262   -1.255108    0.122779
H       -3.347185    1.640172    0.107198
H       -3.827467    0.644544   -1.378448

22
Ni-N-c_100, G=-692.928348 a.u., freq(imag)=i104.19
C        3.413726   -1.169881    0.004490
C        3.993786    0.127328    0.035345
C        3.355534    1.346859    0.048416
C        2.093481   -1.553396   -0.019056
C        1.960492    1.599196    0.034623
C        0.903891   -0.753128   -0.018172
C        0.949211    0.686813    0.008593
H        4.128571   -1.989078   -0.001746
H        5.079964    0.152220    0.049711
H        3.984215    2.232160    0.071785
H        1.877297   -2.618329   -0.041968
H        1.644747    2.639629    0.047219
O       -0.229370   -1.335005   -0.044035
F       -0.326876    1.220839    0.002567
Ni      -1.812272   -0.321157   -0.049153
H       -2.602978   -1.520884   -0.124697
C       -3.929274   -0.054028    0.368435
C       -3.347098    1.037583   -0.232409
H       -3.967070   -0.155037    1.450485
H       -4.548953   -0.743975   -0.196136
H       -2.960098    1.861077    0.366039
H       -3.477715    1.223018   -1.296814

26
Ni-N-c_101, G=-708.192305 a.u., freq(imag)=i125.06
C        3.467300   -1.338471    0.000777
C        4.057077   -0.064612    0.174656
C        3.412743    1.149917    0.245010
C        2.139776   -1.677946   -0.118443
C        2.028884    1.436613    0.155279
C        0.960995   -0.868516   -0.103480
C        0.960857    0.583445   -0.006398
H        4.162837   -2.173210   -0.039536
H        5.139964   -0.046918    0.259568
H        4.043510    2.023649    0.384586
H        1.902903   -2.731540   -0.240666
H        1.794973    2.492103    0.235802
O       -0.331824    1.061450   -0.089667
O       -0.159156   -1.472789   -0.197234
C       -0.546184    2.483547   -0.264831
H       -0.316237    3.017272    0.661063
H        0.065998    2.850386   -1.092159
H       -1.597448    2.599647   -0.512503
Ni      -1.762152   -0.514601   -0.100584
H       -2.436817   -1.764505   -0.312997
C       -3.732198   -0.468274    0.740778
C       -3.507443    0.598199   -0.101043
H       -3.516779   -0.404033    1.805508
H       -4.322254   -1.324540    0.431451
H       -3.205101    1.556117    0.313867
H       -3.898275    0.601714   -1.116262

24
Ni-N-c_102, G=-935.632630 a.u., freq(imag)=i90.67
C        3.630153   -1.162386    0.056188
C        2.418645   -1.778760   -0.057080
C        1.217685   -0.989398   -0.067686
C        1.348275    0.493333    0.007913
C        2.656935    1.076211    0.136096
C        3.757322    0.274157    0.157906
H        4.535682   -1.762116    0.075279
H        2.315223   -2.856099   -0.126161
H        2.758590    2.154164    0.207749
H        4.748647    0.706075    0.249355
O        0.084020   -1.553413   -0.142470
C        0.061937    3.094778    0.015514
H        0.718775    3.469362   -0.777707
H       -0.911414    3.582474   -0.079763
H        0.494882    3.355453    0.987941
P       -0.156268    1.275854   -0.134552
Ni      -1.599454   -0.661416   -0.070095
H       -2.174438   -1.990173    0.030628
C       -3.545228   -0.371039    0.800746
C       -3.477441    0.242495   -0.425529
H       -3.314203    0.169026    1.717344
H       -4.011580   -1.342689    0.924299
H       -3.265748    1.303668   -0.513742
H       -3.847535   -0.256349   -1.318941

30
Ni-N-c_103, G=-1014.232976 a.u., freq(imag)=i65.97
C        3.623335   -1.560362   -0.000570
C        2.290367   -1.872691   -0.019691
C        1.123750   -1.018721   -0.019846
C        4.256730   -0.286353    0.025237
C        1.161106    0.434293    0.004304
C        3.658580    0.949129    0.037043
C        2.268443    1.251385    0.026792
H        4.300263   -2.411378   -0.006107
H        2.024212   -2.926390   -0.038684
H        5.343554   -0.301947    0.036757
H        4.319163    1.811946    0.057114
O        0.007168   -1.636251   -0.043954
C       -0.544782    2.348390   -1.420765
H       -0.416552    1.799354   -2.358029
H       -1.510071    2.864397   -1.455189
H        0.244822    3.101716   -1.333531
H        2.063514    2.320927    0.040351
C       -0.582160    2.266211    1.486839
H       -1.550922    2.775188    1.527873
H       -0.471184    1.665871    2.394416
H        0.206081    3.025597    1.459703
P       -0.547511    1.169299    0.000626
Ni      -1.730326   -0.876833   -0.055923
H       -2.224799   -2.254853   -0.127433
C       -3.716544   -0.688500    0.686482
C       -3.636461   -0.128981   -0.565983
H       -3.599568   -0.081284    1.582030
H       -4.097448   -1.692379    0.836111
H       -3.527550    0.942860   -0.697689
H       -3.913255   -0.700571   -1.448662

20
Ni-N-c_104, G=-952.583196 a.u., freq(imag)=i82.92
C        1.228540   -0.782775   -0.040906
C        1.264042    0.733683    0.009576
C        2.537704    1.382048    0.085197
C        3.675173    0.628711    0.097801
C        3.642051   -0.826274    0.042261
C        2.474267   -1.515388   -0.025077
H        2.573874    2.465468    0.125982
H        4.643738    1.116812    0.150125
H        4.587490   -1.360230    0.057602
H        2.425746   -2.598142   -0.064595
O        0.127456   -1.371953   -0.093548
S       -0.187632    1.539866   -0.036191
Ni      -1.551535   -0.459601   -0.076852
H       -2.198728   -1.760054   -0.101640
C       -3.525549   -0.119908    0.733560
C       -3.369365    0.554345   -0.452403
H       -3.301640    0.356679    1.686725
H       -4.044119   -1.071625    0.782539
H       -3.096284    1.605759   -0.470621
H       -3.725820    0.125272   -1.386883

22
Ni-N-c_105, G=-991.536418 a.u., freq(imag)=i102.29
C        3.483162   -1.296224    0.009849
C        4.120232   -0.048111    0.048099
C        3.505937    1.197158    0.058785
C        2.132410   -1.594325   -0.025800
C        2.143010    1.518454    0.038472
C        0.981525   -0.754882   -0.030009
C        0.998601    0.711711    0.007962
H        4.143879   -2.161120    0.005929
H        5.207091   -0.058653    0.069984
H        4.173728    2.056023    0.087224
H        1.864375   -2.647546   -0.054770
H        1.926833    2.584241    0.052705
O       -0.149220   -1.360633   -0.070409
S       -0.555198    1.477201    0.010516
Ni      -1.791353   -0.452717   -0.073498
H       -2.432534   -1.774311   -0.214824
C       -3.777331   -0.261363    0.600248
C       -3.518795    0.678492   -0.376198
H       -3.640006   -0.023188    1.652859
H       -4.348204   -1.157326    0.389599
H       -3.255453    1.698037   -0.117052
H       -3.817408    0.504314   -1.407140

26
Ni-N-c_106, G=-1031.175143 a.u., freq(imag)=i91.90
C       -3.539811   -1.414275    0.224289
C       -4.181419   -0.209134   -0.174142
C       -3.593420    0.989811   -0.495311
C       -2.205172   -1.689395    0.366217
C       -2.210418    1.314785   -0.506445
C       -1.042462   -0.858102    0.159835
C       -1.107237    0.545872   -0.210577
H       -4.209481   -2.242521    0.442990
H       -5.266279   -0.249197   -0.226929
H       -4.257810    1.801051   -0.780131
H       -1.933155   -2.694013    0.679645
H       -1.995359    2.339112   -0.803409
O        0.080307   -1.431386    0.334764
S        0.507591    1.350607   -0.352402
C        0.585112    2.277542    1.240332
H        0.483003    1.601288    2.090378
H        1.562488    2.765109    1.265518
H       -0.196305    3.039416    1.252636
Ni       1.766678   -0.630908    0.055480
H        2.347288   -1.912761    0.402323
C        3.698914   -0.701753   -0.841223
C        3.619989    0.351555    0.040836
H        3.464434   -0.570848   -1.896120
H        4.194471   -1.629071   -0.576195
H        3.415580    1.356858   -0.316740
H        4.015761    0.260947    1.050065

20
Ni-N-c_107, G=-1014.842802 a.u., freq(imag)=i120.73
C       -1.419149    0.600360   -0.000869
C       -1.014935   -0.750415    0.016392
C       -2.077376   -1.688064    0.038974
C       -3.404601   -1.274635    0.047035
C       -3.747914    0.084192    0.030025
C       -2.734006    1.042598    0.004997
H       -1.813927   -2.741501    0.051468
H       -4.191005   -2.025040    0.066015
H       -4.787551    0.395880    0.035734
H       -2.959560    2.104521   -0.009428
O        0.246314   -1.122982    0.014687
Cl      -0.060963    1.774577   -0.033916
Ni       1.585316    0.201696   -0.049964
H        2.575410    1.301181   -0.102524
C        3.569104   -0.379153    0.440018
C        2.915787   -1.328825   -0.322300
H        3.517684   -0.401206    1.526213
H        4.351484    0.242489    0.019184
H        2.348239   -2.131655    0.134005
H        3.114777   -1.412459   -1.388212

20
Ni-N-c_108, G=-654.472491 a.u., freq(imag)=i131.72
C        1.281397   -0.691052   -0.015162
C        0.986769    0.679060    0.006761
C        2.115405    1.525948    0.049794
C        3.403541    0.989630    0.069456
C        3.627243   -0.392154    0.045023
C        2.532267   -1.264558   -0.000251
H        1.949472    2.598936    0.067413
H        4.253809    1.666032    0.103942
H        4.636173   -0.791492    0.060353
H        2.646644   -2.343692   -0.021793
O       -0.266289    1.100265   -0.012526
F        0.126952   -1.509997   -0.063755
Ni      -1.495984   -0.326579   -0.074023
H       -2.381434   -1.509263   -0.153863
C       -3.481372    0.054436    0.499284
C       -2.956468    1.066209   -0.289638
H       -3.383777    0.083470    1.582355
H       -4.226838   -0.632341    0.114848
H       -2.455094    1.923321    0.145437
H       -3.216341    1.131984   -1.343665

24
Ni-N-c_109, G=-669.731664 a.u., freq(imag)=i114.36
C        2.429563   -1.521293   -0.071368
C        1.174801   -0.884157   -0.104913
C        1.166638    0.517257    0.055993
C        2.320887    1.266909    0.233908
C        3.555699    0.606178    0.261857
C        3.598229   -0.781478    0.109099
H        2.455021   -2.599349   -0.198807
H        2.277602    2.344404    0.357327
H        4.467870    1.177502    0.404148
H        4.555204   -1.296892    0.129128
O        0.044538   -1.551741   -0.293097
O       -0.136509    1.058670    0.019978
C       -0.242675    2.434992   -0.356478
H       -1.291429    2.632062   -0.572522
H        0.090618    3.082026    0.462142
H        0.362617    2.626751   -1.248430
Ni      -1.464528   -0.513960   -0.115091
H       -2.174552   -1.755297   -0.337879
C       -3.451621   -0.468926    0.634731
C       -3.116951    0.732488    0.048040
H       -3.288049   -0.645131    1.694999
H       -4.108225   -1.176366    0.140511
H       -2.736937    1.546161    0.658551
H       -3.474606    0.987767   -0.946863

28
Ni-N-c_110, G=-975.777090 a.u., freq(imag)=i100.01
C        3.747267   -1.072645    0.026406
C        2.540318   -1.754629   -0.017237
C        1.311616   -1.046650   -0.028517
C        1.370851    0.373168    0.011675
C        2.603059    1.044837    0.052901
C        3.796157    0.331956    0.061302
H        4.675575   -1.639777    0.032916
H        2.503587   -2.839454   -0.046255
H        2.625548    2.133324    0.081031
H        4.749652    0.850543    0.096002
O        0.173844   -1.717766   -0.079813
C       -0.375024    2.221700    1.485870
H        0.424972    2.970130    1.492075
H       -1.340531    2.739412    1.507194
H       -0.287987    1.608232    2.387317
C       -0.289445    2.348455   -1.396276
H        0.517157    3.082837   -1.296331
H       -0.163667    1.814537   -2.342552
H       -1.246926    2.880377   -1.420441
P       -0.264809    1.127600   -0.004706
Ni      -1.481870   -0.873667   -0.076409
H       -2.024914   -2.244798   -0.160915
C       -3.454017   -0.697353    0.642688
C       -3.308638    0.086246   -0.481663
H       -3.324297   -0.276659    1.637902
H       -3.928660   -1.669500    0.600522
H       -3.153332    1.156503   -0.403201
H       -3.605292   -0.285407   -1.459606

22
Ni-N-c_111, G=-991.546449 a.u., freq(imag)=i79.71
C        3.642448   -0.807802    0.020214
C        4.033153    0.524183    0.036891
C        3.191287    1.646129    0.035835
C        2.353620   -1.356857   -0.000278
C        1.809544    1.711478    0.019690
C        1.091693   -0.753783   -0.008500
C        0.817318    0.687896    0.004865
H        4.447826   -1.539719    0.023236
H        5.102241    0.720859    0.051298
H        3.695857    2.610519    0.048649
H        2.322387   -2.444410   -0.010662
H        1.367367    2.704829    0.020836
O       -0.403757    1.072644    0.003307
S       -0.310421   -1.783135   -0.034548
Ni      -1.832351   -0.211505   -0.039729
H       -2.781466   -1.335211   -0.072994
C       -3.857276    0.454523    0.383709
C       -3.140772    1.421193   -0.272572
H       -3.877360    0.403695    1.469393
H       -4.590774   -0.154725   -0.132315
H       -2.577905    2.175521    0.266497
H       -3.251638    1.568023   -1.344329

24
Ni-N-c_112, G=-992.724113 a.u., freq(imag)=i120.36
C       -1.327195    0.481441   -0.250994
C       -1.247897   -0.870976    0.167546
C       -2.474885   -1.565913    0.311108
C       -3.683589   -0.937404    0.045722
C       -3.737072    0.401098   -0.376177
C       -2.548172    1.106969   -0.529326
H       -2.434450   -2.602282    0.632563
H       -4.607776   -1.498792    0.162502
H       -4.689370    0.876330   -0.590650
H       -2.557994    2.140039   -0.868644
O       -0.106326   -1.477118    0.426429
S        0.233082    1.326967   -0.427651
C        0.345118    2.263670    1.155201
H        1.322224    2.753220    1.186747
H       -0.441683    3.020693    1.175035
H        0.236624    1.585113    2.003183
Ni       1.494071   -0.613998    0.082820
H        2.103618   -1.870265    0.503154
C        3.466008   -0.742933   -0.672923
C        3.272052    0.489067   -0.085555
H        3.287104   -0.893468   -1.735308
H        4.033192   -1.522752   -0.178681
H        3.019206    1.355363   -0.688246
H        3.630407    0.684112    0.922767

24
Ni-N-c_113, G=-1054.472253 a.u., freq(imag)=i108.61
C        3.500871    0.983043    0.491885
C        2.219875    1.496127    0.271495
C        1.174050    0.624238   -0.026881
C        1.434766   -0.745532   -0.091285
C        2.701175   -1.269758    0.128433
C        3.744410   -0.388287    0.420945
H        4.309248    1.667869    0.726218
H        2.044571    2.563533    0.341037
H        2.868391   -2.339987    0.070408
H        4.740807   -0.780019    0.595524
O       -0.135391    1.049620   -0.259084
C       -0.293332    2.380449   -0.827108
H       -1.287140    2.412134   -1.269351
H       -0.201531    3.135099   -0.042398
H        0.461508    2.532336   -1.601054
Cl       0.087009   -1.843256   -0.474460
Ni      -1.616468   -0.361698   -0.082538
H       -2.503384   -1.493368   -0.184297
C       -3.323082   -0.092361    1.172529
C       -3.185669    0.925433    0.248603
H       -2.858952   -0.027552    2.155112
H       -4.061019   -0.878259    1.047775
H       -2.688229    1.849709    0.529912
H       -3.797579    0.944332   -0.651042

24
Ni-N-c_114, G=-694.105119 a.u., freq(imag)=i128.56
C        3.543214    0.642445    0.368338
C        2.306527    1.291500    0.268052
C        1.169061    0.532625    0.004847
C        1.311729   -0.841761   -0.145808
C        2.512326   -1.509615   -0.052885
C        3.651174   -0.739586    0.211022
H        4.429114    1.233778    0.574762
H        2.244912    2.365603    0.397472
H        2.553135   -2.585549   -0.183517
H        4.616777   -1.226562    0.293232
O       -0.129558    1.027696   -0.124111
F        0.136370   -1.553537   -0.408005
C       -0.261869    2.448997   -0.389343
H       -1.292559    2.610687   -0.697293
H       -0.042085    3.017561    0.517423
H        0.415142    2.729978   -1.199056
Ni      -1.540193   -0.464271   -0.166696
H       -2.318950   -1.639755   -0.450213
C       -3.340249   -0.483119    0.930766
C       -3.235265    0.624177    0.101250
H       -2.968184   -0.456471    1.953785
H       -3.995364   -1.314157    0.689351
H       -2.868715    1.566890    0.499686
H       -3.778573    0.663860   -0.840647

32
Ni-N-c_115, G=-1015.442699 a.u., freq(imag)=i75.43
C       -2.193731   -1.945538   -0.117178
C       -1.177756   -1.003428    0.026574
C       -1.447461    0.372873   -0.031181
C       -2.769730    0.793440   -0.231135
C       -3.797724   -0.138300   -0.369529
C       -3.503957   -1.501211   -0.314590
H       -1.983871   -3.008354   -0.091107
H       -2.999161    1.854276   -0.279179
H       -4.818092    0.196522   -0.524526
H       -4.296405   -2.233862   -0.431803
C       -0.198218    2.382451    1.746590
H        0.631953    3.085508    1.864476
H       -1.143983    2.932774    1.782531
H       -0.169860    1.665339    2.571354
C        0.390491   -2.657571    0.864901
H        1.387827   -2.614668    1.299636
H       -0.345752   -2.809966    1.657260
H        0.333578   -3.463074    0.128032
C       -0.194227    2.790323   -1.149279
H       -1.141524    3.329145   -1.048585
H        0.630719    3.502374   -1.053715
H       -0.145429    2.330342   -2.139892
O        0.159797   -1.376531    0.228770
P       -0.022793    1.499001    0.143757
Ni       1.600764    0.070102   -0.082049
H        2.329059    1.324188   -0.197831
C        3.798521   -0.399289   -0.144749
C        3.076925   -1.339401   -0.818149
H        4.053954   -0.522152    0.905674
H        4.281010    0.423546   -0.660940
H        2.796935   -2.276349   -0.347910
H        2.942351   -1.277324   -1.896260

26
Ni-N-c_116, G=-1031.159557 a.u., freq(imag)=i106.66
C       -3.695974   -1.020156    0.068357
C       -4.135551    0.300638    0.293020
C       -3.353074    1.435568    0.345536
C       -2.410735   -1.499071   -0.097397
C       -1.958593    1.557611    0.166438
C       -1.147958   -0.840540   -0.109212
C       -0.995328    0.592278   -0.066620
H       -4.475472   -1.777388    0.039665
H       -5.204012    0.435738    0.436407
H       -3.868874    2.372263    0.538524
H       -2.332405   -2.575167   -0.231302
H       -1.594506    2.576901    0.237986
O        0.312199    0.998581   -0.261228
C        0.562994    2.328220   -0.795776
H       -0.201295    2.574279   -1.535333
H        0.581655    3.064853    0.011085
H        1.533961    2.274354   -1.283397
S        0.229811   -1.862847   -0.212369
Ni       1.820722   -0.385048    0.053647
H        2.644082   -1.570047    0.159567
C        3.991862    0.018888    0.074717
C        3.277188    0.965356    0.763989
H        4.228645    0.140103   -0.979891
H        4.516919   -0.778804    0.589463
H        3.014739    1.909551    0.296753
H        3.192816    0.918856    1.847772

24
Ni-N-c_117, G=-992.718498 a.u., freq(imag)=i78.89
C        3.567074    0.927651    0.365281
C        2.280401    1.457427    0.234517
C        1.207011    0.596055    0.021074
C        1.369231   -0.794291   -0.064783
C        2.672502   -1.300010    0.070586
C        3.758816   -0.451745    0.280280
H        4.406287    1.594964    0.537362
H        2.128073    2.528656    0.311221
H        2.820639   -2.373976    0.004716
H        4.756002   -0.871457    0.380616
O       -0.110966    1.069975   -0.114336
C       -0.254204    2.390882   -0.661349
H       -1.280526    2.482145   -1.010342
H       -0.055875    3.148699    0.104058
H        0.435208    2.520439   -1.500518
S       -0.007061   -1.875401   -0.350894
Ni      -1.575549   -0.373722   -0.074632
H       -2.358539   -1.584087   -0.220421
C       -3.508602   -0.129026    0.820416
C       -3.108127    1.041985    0.222818
H       -3.289064   -0.336150    1.864613
H       -4.244916   -0.776280    0.356743
H       -2.602465    1.807593    0.804413
H       -3.503352    1.336695   -0.746799

28
Ni-N-c_118, G=-1032.371210 a.u., freq(imag)=i80.13
C       -3.484443    1.264314   -0.355750
C       -2.205569    1.698515    0.007290
C       -1.169115    0.770918    0.078063
C       -1.407220   -0.579987   -0.212390
C       -2.685539   -0.999083   -0.590588
C       -3.729757   -0.075759   -0.653322
H       -4.288586    1.990979   -0.415188
H       -2.033169    2.747968    0.215160
H       -2.856328   -2.042783   -0.836824
H       -4.723022   -0.401001   -0.944095
O        0.139338    1.121133    0.420878
C        0.311005    2.325267    1.210379
H        1.296498    2.258266    1.666940
H        0.248038    3.209937    0.571237
H       -0.453548    2.360529    1.989579
S       -0.052718   -1.756090   -0.156893
C       -0.129053   -2.380946    1.576453
H        0.721804   -3.053936    1.704360
H       -0.076182   -1.559728    2.292095
H       -1.060633   -2.937182    1.696863
Ni       1.602255   -0.243357   -0.132037
H        2.435539   -1.404773   -0.334584
C        3.327565    0.427085   -1.274444
C        3.211862    1.122596   -0.098235
H        2.860306    0.785341   -2.189897
H        4.024525   -0.396707   -1.385581
H        2.721142    2.091175   -0.084907
H        3.810841    0.856768    0.770420

28
Ni-N-c_119, G=-1360.525380 a.u., freq(imag)=i48.38
C        3.848292    0.691278    0.057836
C        2.578118    1.265289    0.042151
C        1.421384    0.466723    0.009729
C        1.612380   -0.916413   -0.006397
C        2.862390   -1.522036    0.008350
C        3.989521   -0.697929    0.040895
H        4.727044    1.327606    0.083394
H        2.483869    2.347581    0.055667
H        2.958977   -2.602314   -0.005161
H        4.976719   -1.149015    0.052860
P       -0.271074    1.173491   -0.014666
C       -0.290458    2.320393   -1.458484
H       -1.250297    2.845888   -1.496707
H        0.508675    3.064756   -1.387620
H       -0.167482    1.752567   -2.385076
C       -0.352007    2.287597    1.452718
H       -1.319976    2.799426    1.467541
H       -0.252622    1.701382    2.370710
H        0.439191    3.043364    1.426046
Cl       0.188831   -2.018217   -0.047960
Ni      -1.676935   -0.717302   -0.047975
H       -2.373439   -2.017469   -0.101761
C       -3.583559   -0.205064    0.739006
C       -3.482656    0.223622   -0.565572
H       -3.353168    0.460561    1.568347
H       -4.082020   -1.134744    0.991716
H       -3.235287    1.253917   -0.801892
H       -3.870456   -0.382493   -1.380849

30
Ni-N-c_120, G=-1337.205372 a.u., freq(imag)=i35.88
C        3.872386   -1.264186    0.014676
C        2.565603   -1.694484   -0.010909
C        1.328860   -0.965157   -0.013598
C        4.387563    0.056158    0.045699
C        1.228034    0.470247    0.003559
C        3.669885    1.229098    0.052297
C        2.260343    1.390347    0.029791
H        4.618969   -2.054683    0.011398
H        2.435472   -2.773852   -0.031114
H        5.470875    0.143739    0.064981
H        4.242052    2.152907    0.076231
C       -0.541022    2.270168   -1.472378
H       -0.404806    1.694723   -2.392597
H       -1.517652    2.763096   -1.518932
H        0.230859    3.043882   -1.412560
H        1.954909    2.434911    0.036295
C       -0.585844    2.269703    1.438028
H       -1.572214    2.744958    1.462742
H       -0.458751    1.697022    2.361321
H        0.173026    3.057326    1.394754
S       -0.065130   -1.991123   -0.041313
P       -0.519165    1.132970   -0.016677
Ni      -1.862569   -0.730844   -0.029913
H       -2.484364   -2.070624   -0.066113
C       -3.814984   -0.186181    0.737152
C       -3.742608    0.161084   -0.584601
H       -3.614614    0.539354    1.522458
H       -4.241095   -1.132602    1.051883
H       -3.531021    1.181938   -0.889280
H       -4.089462   -0.515811   -1.361004

28
Ni-N-c_121, G=-1298.767413 a.u., freq(imag)=i77.03
C        3.851145    0.682077    0.077686
C        2.583892    1.258547    0.058912
C        1.434463    0.455609    0.016919
C        1.543100   -0.949844   -0.011061
C        2.830818   -1.519664    0.007549
C        3.964062   -0.713551    0.051624
H        4.738562    1.307322    0.112944
H        2.488945    2.342635    0.079152
H        2.930143   -2.601109   -0.013252
H        4.947689   -1.176622    0.065610
P       -0.261044    1.112438   -0.016338
C       -0.293686    2.288850   -1.445599
H       -1.261503    2.799095   -1.493382
H        0.497152    3.042063   -1.364860
H       -0.152838    1.725912   -2.372814
C       -0.378797    2.248554    1.441144
H       -1.359484    2.736716    1.455473
H       -0.268720    1.664118    2.359241
H        0.397511    3.020843    1.418427
S        0.126691   -2.035180   -0.068228
Ni      -1.634158   -0.721230   -0.061998
H       -2.256874   -2.062244   -0.158654
C       -3.582933   -0.322348    0.688339
C       -3.395289    0.396431   -0.469248
H       -3.404233    0.129226    1.661896
H       -4.114993   -1.265465    0.692478
H       -3.147603    1.452472   -0.439118
H       -3.729386    0.007831   -1.428053

32
Ni-N-c_122, G=-1338.429042 a.u., freq(imag)=i363.85
C        3.817550    0.899934    0.214437
C        2.541785    1.461012    0.224978
C        1.407188    0.658643    0.026968
C        1.583058   -0.717024   -0.189610
C        2.862340   -1.280718   -0.227506
C        3.976429   -0.469914   -0.011937
H        4.686756    1.530085    0.374709
H        2.431767    2.528972    0.392479
H        2.993997   -2.338989   -0.431609
H        4.969744   -0.907439   -0.033722
P       -0.296784    1.331023    0.005961
C       -0.316043    2.589538   -1.339728
H       -1.290136    3.088357   -1.360673
H        0.462776    3.343628   -1.188648
H       -0.155990    2.099719   -2.304269
C       -0.449391    2.316343    1.556683
H       -1.426131    2.809068    1.590862
H       -0.359998    1.659099    2.426276
H        0.326526    3.086288    1.612556
S        0.148724   -1.763393   -0.540436
C        0.226261   -2.999585    0.819727
H        0.147369   -2.513427    1.792776
H       -0.615595   -3.676902    0.663618
H        1.162408   -3.554934    0.741234
Ni      -1.642178   -0.481451   -0.163817
H       -2.436878   -1.745350   -0.180388
C       -3.678935   -0.519696    0.457442
C       -3.334253    0.689026   -0.148749
H       -3.605217   -0.616853    1.538823
H       -4.313423   -1.252049   -0.029946
H       -3.135350    1.579791    0.435867
H       -3.605368    0.845164   -1.191734

22
Ni-N-c_123, G=-1376.256368 a.u., freq(imag)=i90.97
C        3.722700   -1.103064    0.017837
C        4.284295    0.195130    0.042506
C        3.608896    1.395744    0.047445
C        2.400420   -1.491907   -0.005869
C        2.211699    1.608879    0.030838
C        1.180076   -0.738787   -0.010832
C        1.178219    0.694815    0.009058
H        4.439348   -1.920447    0.016553
H        5.369801    0.244862    0.058191
H        4.209950    2.300462    0.066423
H        2.237661   -2.566530   -0.023792
H        1.910484    2.652927    0.038007
S       -0.243007   -1.703149   -0.045647
Cl      -0.421590    1.473997    0.001576
Ni      -1.947862   -0.315353   -0.056312
H       -2.685452   -1.549076   -0.168499
C       -4.031012    0.031664    0.521111
C       -3.596150    1.006605   -0.338638
H       -3.950862    0.149423    1.599648
H       -4.636995   -0.798733    0.174037
H       -3.236920    1.960182    0.041631
H       -3.816592    0.954792   -1.402622

26
Ni-N-c_124, G=-1354.144525 a.u., freq(imag)=i70.10
C       -3.784129   -1.154101    0.080310
C       -4.308105    0.116371   -0.265006
C       -3.600662    1.272431   -0.501341
C       -2.475137   -1.551642    0.234309
C       -2.197189    1.461404   -0.455020
C       -1.239855   -0.832022    0.103976
C       -1.169141    0.576996   -0.179090
H       -4.523899   -1.934656    0.239981
H       -5.390134    0.178328   -0.347467
H       -4.176714    2.157784   -0.756419
H       -2.339189   -2.598156    0.495877
H       -1.880939    2.476350   -0.685406
S        0.160819   -1.809171    0.324733
S        0.483682    1.327425   -0.246406
C        0.532750    2.167236    1.394590
H        0.400194    1.443626    2.200141
H        1.515795    2.636695    1.472162
H       -0.237909    2.939337    1.429627
Ni       1.890904   -0.501868   -0.006928
H        2.592833   -1.756678    0.227011
C        3.813001   -0.231356   -0.979862
C        3.667779    0.696422    0.018339
H        3.525013   -0.005210   -2.004672
H        4.381278   -1.142612   -0.830818
H        3.347833    1.709279   -0.211498
H        4.092635    0.525727    1.004989

20
Ni-N-c_125, G=-1337.818916 a.u., freq(imag)=i106.34
C        2.779821   -1.224581    0.011882
C        1.520588   -0.634174   -0.002792
C        1.289559    0.745816    0.012742
C        2.449619    1.551250    0.047094
C        3.723307    0.993480    0.065330
C        3.898893   -0.394804    0.047588
H        2.880256   -2.305164   -0.002924
H        2.324493    2.629596    0.059017
H        4.590136    1.648083    0.092902
H        4.893384   -0.829855    0.061436
S       -0.311460    1.485465   -0.014121
Cl       0.095634   -1.719444   -0.048307
Ni      -1.685960   -0.319282   -0.076610
H       -2.490250   -1.560737   -0.226129
C       -3.625588    0.066474    0.617778
C       -3.266846    0.976764   -0.362986
H       -3.451854    0.288803    1.668419
H       -4.306995   -0.750064    0.411542
H       -2.896000    1.961555   -0.101265
H       -3.594826    0.839420   -1.390570

24
Ni-N-c_126, G=-1315.708792 a.u., freq(imag)=i87.03
C       -1.503557    0.445404   -0.211324
C       -1.290673   -0.915469    0.075258
C       -2.435441   -1.717214    0.264985
C       -3.714103   -1.178598    0.168544
C       -3.902151    0.175949   -0.133114
C       -2.788225    0.986364   -0.335262
H       -2.301937   -2.771554    0.487770
H       -4.576170   -1.822999    0.320948
H       -4.902032    0.590349   -0.220231
H       -2.911753    2.035650   -0.592101
S       -0.069771    1.493349   -0.498018
S        0.324114   -1.623713    0.188541
C       -0.078834    2.530401    1.021053
H       -0.018587    1.899347    1.908886
H        0.791083    3.187616    0.963999
H       -0.996023    3.123156    1.036376
Ni       1.674796    0.156883   -0.182448
H        2.436646    1.422242   -0.421646
C        3.648247   -0.243684    0.533873
C        3.277524   -1.221650   -0.358319
H        3.485696   -0.376699    1.601146
H        4.300382    0.571417    0.245437
H        2.882003   -2.172835   -0.020639
H        3.570188   -1.161610   -1.403929

24
Ni-N-c_127, G=-1377.461915 a.u., freq(imag)=i98.91
C        2.807111   -1.357620    0.117563
C        1.555112   -0.757326    0.076857
C        1.381778    0.604136   -0.186792
C        2.522949    1.379242   -0.434691
C        3.790837    0.799161   -0.391875
C        3.931631   -0.561659   -0.115883
H        2.905644   -2.418574    0.320885
H        2.410223    2.433783   -0.667038
H        4.666488    1.410301   -0.584667
H        4.916643   -1.016596   -0.089804
S       -0.235737    1.379160   -0.251153
C       -0.379556    2.076456    1.449769
H        0.409356    2.817377    1.591590
H       -1.351913    2.572085    1.507462
H       -0.307330    1.290742    2.203552
Cl       0.132898   -1.802405    0.361301
Ni      -1.669505   -0.496451   -0.119553
H       -2.422957   -1.740158   -0.028777
C       -3.731371   -0.022444    0.219870
C       -3.293281    0.502896   -0.977183
H       -3.697563    0.561827    1.137833
H       -4.323772   -0.930271    0.257619
H       -2.982368    1.540219   -1.058168
H       -3.475065   -0.022819   -1.912478

26
Ni-N-c_128, G=-646.406076 a.u., freq(imag)=i101.25
C       -2.313686    1.767783   -0.000098
C        0.180531    2.113997   -0.016182
C       -3.040962    0.627294    0.038067
C       -0.863096   -0.022150   -0.011086
H       -4.109080    0.476305    0.068836
N       -2.140270   -0.444162    0.036683
N       -0.983820    1.353086   -0.027766
C       -2.574656   -1.844581    0.068554
H       -3.578180   -1.892492    0.493756
H       -2.592790   -2.261727   -0.941948
H       -1.899669   -2.420624    0.701476
H        0.073862    3.197919   -0.025598
H       -2.611864    2.804933   -0.003436
N        1.295094    1.490936    0.008318
C        2.550534    2.244178    0.017962
H        3.117102    1.969322    0.910879
H        3.138422    1.957177   -0.857263
H        2.373972    3.325302    0.008232
Ni       1.121789   -0.455852   -0.025333
H        2.590111   -0.502113   -0.011258
C        1.683833   -2.460872    0.563571
C        0.968618   -2.486023   -0.605931
H        1.190912   -2.568292    1.528211
H        2.764545   -2.534397    0.570988
H       -0.090321   -2.708092   -0.617075
H        1.479160   -2.516154   -1.566282

22
Ni-N-c_129, G=-626.985916 a.u., freq(imag)=i103.77
C        2.800367   -0.680861   -0.003991
C        0.768314   -2.176598   -0.001219
C        2.880439    0.665853    0.026765
C        0.652678    0.193878   -0.002796
H        3.740708    1.317839    0.049081
N        1.567683    1.170133    0.033176
N        1.429111   -0.963976   -0.019219
C        1.278676    2.608663    0.062269
H        2.022564    3.108094    0.685672
H        1.315125    3.021119   -0.949704
H        0.292750    2.765629    0.496749
O       -0.458958   -2.202109    0.019199
H        1.375139   -3.086850   -0.003507
H        3.563049   -1.444747   -0.009520
Ni      -1.310087   -0.404509   -0.027601
H       -2.595688   -1.097258   -0.043074
C       -2.799604    0.992693    0.589318
C       -2.243708    1.366673   -0.613727
H       -2.397843    1.357992    1.532964
H       -3.768103    0.509103    0.641264
H       -1.454311    2.106363   -0.667765
H       -2.739834    1.120926   -1.550331

22
Ni-N-c_130, G=-949.954039 a.u., freq(imag)=i103.93
C        2.859296   -0.603268   -0.104151
C        0.892883   -2.126821   -0.063442
C        2.943530    0.738186   -0.005540
C        0.712430    0.267466    0.005002
H        3.804144    1.389171    0.024918
N        1.631862    1.240018    0.068001
N        1.487494   -0.894334   -0.088496
C        1.355561    2.674250    0.206755
H        2.155498    3.131342    0.791859
H        1.311160    3.149642   -0.777131
H        0.413581    2.808801    0.736011
H        1.562864   -2.981925   -0.132607
H        3.619631   -1.366272   -0.170674
S       -0.738771   -2.304657    0.079953
Ni      -1.266682   -0.113433    0.028224
H       -2.627457   -0.669192    0.093502
C       -2.662772    1.526192    0.417956
C       -1.981622    1.737689   -0.752713
H       -2.296467    1.919896    1.364741
H       -3.673195    1.134867    0.424625
H       -1.114018    2.382992   -0.798338
H       -2.419651    1.449352   -1.706153

25
Ni-N-c_131, G=-629.203249 a.u., freq(imag)=i108.39
C        1.408590    0.801623    0.029868
C        2.764657    1.108860    0.060182
C        3.692158    0.062353    0.027259
C        3.225108   -1.246590   -0.032928
C        1.846201   -1.480597   -0.056855
N        0.954347   -0.479827   -0.026798
H        4.756856    0.271714    0.048466
H        3.086350    2.144243    0.107268
H        3.907767   -2.088846   -0.060413
H        1.444548   -2.484892   -0.099692
C        0.352615    1.814325    0.055682
H        0.629646    2.869293    0.116258
N       -0.871708    1.432555    0.007539
C       -1.924196    2.445167    0.036127
H       -2.506340    2.387140   -0.889008
H       -2.595592    2.244880    0.877223
H       -1.516459    3.456392    0.138148
Ni      -0.983387   -0.598485   -0.061735
H       -0.840362   -2.044874   -0.113422
C       -2.842689   -1.533160    0.582564
C       -3.052057   -0.667001   -0.459914
H       -2.919097   -1.200702    1.616229
H       -2.789422   -2.605190    0.432312
H       -3.398547    0.343895   -0.280339
H       -3.125322   -1.034445   -1.481551

23
Ni-N-c_132, G=-590.704814 a.u., freq(imag)=i109.94
C       -1.599677    0.642503    0.027215
C       -2.983156    0.389822    0.075834
C       -3.120050   -1.002524    0.053926
C       -1.815849   -1.530982   -0.008440
N       -0.893421   -0.548054   -0.024085
H       -3.772765    1.129483    0.124176
H       -4.039971   -1.572439    0.076049
H       -1.534758   -2.577144   -0.045355
C       -0.808250    1.810458    0.025548
H       -1.261143    2.804550    0.059173
N        0.492906    1.682456   -0.018656
C        1.347173    2.857809   -0.028703
H        0.754083    3.781866    0.005605
H        2.024160    2.839824    0.832503
H        1.964884    2.867957   -0.933418
Ni       1.048085   -0.164792   -0.058260
H        2.428407    0.343477   -0.109719
C        2.344289   -1.753136    0.549503
C        1.480447   -2.188070   -0.424661
H        2.094021   -1.851696    1.603704
H        3.376192   -1.509028    0.329740
H        0.561792   -2.698865   -0.168188
H        1.792757   -2.239906   -1.465128

21
Ni-N-c_133, G=-609.775916 a.u., freq(imag)=i121.69
C       -1.404554    0.762523    0.009267
C       -2.792183    0.676350    0.051179
C       -3.381574   -0.593526    0.062046
C       -2.551462   -1.707612    0.033081
C       -1.159239   -1.529535   -0.009025
N       -0.585334   -0.325820   -0.023509
H       -4.460819   -0.702284    0.093554
H       -3.395084    1.578931    0.076081
H       -2.958671   -2.713068    0.041348
H       -0.501906   -2.391547   -0.031758
C       -0.684605    2.039203    0.004175
H       -1.236455    2.986837    0.027187
O        0.550849    2.056318   -0.022268
Ni       1.393151    0.307955   -0.069311
H        2.662512    0.998440   -0.133887
C        2.962322   -0.989609    0.622967
C        2.304255   -1.515489   -0.465987
H        2.641282   -1.214957    1.638488
H        3.931266   -0.512160    0.528470
H        1.519982   -2.253672   -0.336072
H        2.722447   -1.422885   -1.466217

23
Ni-N-c_134, G=-610.926939 a.u., freq(imag)=i124.41
C        0.703418    1.743346    0.063271
H        1.031265    2.782544    0.123018
N       -0.547797    1.420606    0.016645
C       -1.542135    2.492352    0.045203
H       -2.125115    2.476109   -0.881290
H       -2.225236    2.335189    0.886245
H       -1.075291    3.477188    0.150420
C        1.701043    0.717268    0.037109
C        3.064442    0.627397    0.062056
O        1.168536   -0.565765   -0.035576
C        3.393888   -0.764115    0.001708
H        3.757427    1.455848    0.117300
C        2.223804   -1.453130   -0.055945
H        4.384997   -1.194958    0.001407
H        1.957150   -2.496603   -0.111206
Ni      -0.823152   -0.586918   -0.073822
H       -0.794139   -2.041888   -0.169915
C       -2.666604   -1.432860    0.595218
C       -2.850887   -0.552251   -0.452624
H       -2.706626   -1.091858    1.628394
H       -2.706998   -2.506534    0.450120
H       -3.145099    0.474450   -0.267406
H       -2.979613   -0.921945   -1.467947

25
Ni-N-c_135, G=-915.787436 a.u., freq(imag)=i86.91
C        1.496156    0.836096    0.027324
C        2.858245    1.151920    0.056970
C        3.811667    0.134469    0.026068
C        3.375368   -1.184136   -0.033424
C        2.003492   -1.440328   -0.056686
N        1.072140   -0.468174   -0.028097
H        4.870464    0.372663    0.048099
H        3.158436    2.193292    0.103114
H        4.071365   -2.015125   -0.060568
H        1.635526   -2.456202   -0.098198
C        0.487758    1.886845    0.051702
H        0.835654    2.915409    0.104204
C       -2.220330    2.912083    0.036149
H       -2.853047    2.930865   -0.857194
H       -2.870535    2.861447    0.915676
H       -1.629126    3.830670    0.077625
P       -1.121963    1.435178   -0.011206
Ni      -0.862121   -0.898290   -0.059096
H       -0.474529   -2.297815   -0.127243
C       -2.568149   -2.015176    0.657348
C       -2.902143   -1.366591   -0.503731
H       -2.749290   -1.560227    1.629443
H       -2.299743   -3.065701    0.663129
H       -3.434455   -0.421718   -0.486012
H       -2.849243   -1.876976   -1.462925

21
Ni-N-c_136, G=-932.747233 a.u., freq(imag)=i126.28
C       -1.485739    0.684708   -0.040385
C       -2.879581    0.571279   -0.039304
C       -3.464149   -0.696374    0.028214
C       -2.626587   -1.801225    0.098717
C       -1.235870   -1.607980    0.081888
N       -0.659996   -0.406804    0.003401
H       -4.543474   -0.808809    0.031871
H       -3.491152    1.466600   -0.082383
H       -3.021849   -2.809309    0.162928
H       -0.578135   -2.466579    0.135966
C       -0.852968    1.985843   -0.051234
H       -1.494202    2.865442   -0.097421
S        0.777336    2.193745    0.030904
Ni       1.348784    0.043088   -0.013726
H        2.683898    0.618687    0.016035
C        2.881092   -1.482260    0.484271
C        2.106145   -1.863298   -0.579590
H        2.614943   -1.755251    1.503755
H        3.870281   -1.059779    0.347726
H        1.275404   -2.546304   -0.446520
H        2.446888   -1.707612   -1.601374

19
Ni-N-c_137, G=-571.299327 a.u., freq(imag)=i111.96
C       -1.633087    0.533341    0.027941
C       -2.932518   -0.025354    0.081272
C       -2.756114   -1.404459    0.061008
C       -1.357919   -1.631077   -0.004927
N       -0.678825   -0.478383   -0.023994
H       -3.866066    0.520882    0.129789
H       -3.524008   -2.166753    0.086865
H       -0.852973   -2.590037   -0.039899
C       -1.112393    1.831030    0.018039
H       -1.762202    2.713085    0.055964
O        0.143466    2.029201   -0.036352
Ni       1.117228    0.362809   -0.076867
H        2.326837    1.184976   -0.164643
C        2.749254   -0.808244    0.584647
C        2.058352   -1.460196   -0.412502
H        2.498441   -0.964099    1.631906
H        3.695543   -0.316908    0.394974
H        1.298693   -2.195002   -0.176725
H        2.413955   -1.439964   -1.440053

19
Ni-N-c_138, G=-894.279647 a.u., freq(imag)=i112.89
C       -1.729180    0.346787    0.030039
C       -2.997875   -0.308531    0.075800
C       -2.737282   -1.664049    0.052378
C       -1.318737   -1.794302   -0.008121
N       -0.709049   -0.609429   -0.021623
H       -3.961554    0.182478    0.122132
H       -3.449449   -2.478487    0.072597
H       -0.760656   -2.722467   -0.042342
C       -1.390230    1.684780    0.032589
H       -2.171460    2.442169    0.072831
S        0.229226    2.203163   -0.023939
Ni       1.131300    0.144687   -0.067810
H        2.356515    0.946985   -0.142491
C        2.760418   -1.102013    0.567767
C        2.036371   -1.726367   -0.418058
H        2.525291   -1.257126    1.618607
H        3.707514   -0.618744    0.361361
H        1.266157   -2.445454   -0.169899
H        2.366039   -1.703034   -1.454105

19
Ni-N-c_139, G=-591.511358 a.u., freq(imag)=i117.72
C       -1.714444    0.565167    0.032018
C       -2.996609    0.070761    0.071164
C       -2.893189   -1.347039    0.053719
C       -1.560687   -1.643473    0.004899
O       -0.815858   -0.498599   -0.008054
H       -3.904165    0.658848    0.107710
H       -3.704238   -2.061223    0.073182
H       -1.011138   -2.572096   -0.025936
C       -1.088066    1.843408    0.014200
H       -1.702980    2.748806    0.041280
O        0.156371    1.952308   -0.033277
Ni       1.188984    0.338746   -0.074122
H        2.363715    1.151368   -0.211117
C        2.973790   -0.737079    0.504916
C        2.171138   -1.465158   -0.342503
H        2.858818   -0.792747    1.585594
H        3.871477   -0.241863    0.148503
H        1.458836   -2.182409    0.059277
H        2.402413   -1.542783   -1.402898

19
Ni-N-c_140, G=-914.478694 a.u., freq(imag)=i102.44
C        1.906923   -1.622245   -0.062570
C        3.191590   -1.161798   -0.013180
C        3.120096    0.253974    0.051627
C        1.784465    0.605631    0.038283
O        1.028107   -0.570130   -0.032739
H        1.461760   -2.603766   -0.117017
H        4.084421   -1.770944   -0.022311
H        3.949865    0.946469    0.102801
C        1.061562    1.810334    0.074048
H        1.639686    2.731807    0.128994
S       -0.598990    1.896079    0.033893
Ni      -0.975390   -0.443032   -0.066677
H       -1.061148   -1.900787   -0.176511
C       -2.905503   -1.059901    0.605359
C       -3.008468   -0.198397   -0.468316
H       -2.918681   -0.685210    1.627499
H       -3.032563   -2.130309    0.486441
H       -3.204166    0.859060   -0.319059
H       -3.153249   -0.583236   -1.475754

30
Ni-N-c_141, G=-761.504797 a.u., freq(imag)=i135.44
C        2.114247    1.189540    0.016403
C        1.194992   -1.121544   -0.003872
C        2.508425   -1.593919   -0.005548
C        3.596394   -0.685009    0.006583
C        3.440787    0.685447    0.019337
C        1.483318    2.418076    0.033033
C       -0.178831    0.849335    0.004453
H        2.693035   -2.660107   -0.015421
H        4.602204   -1.098143    0.006773
H        4.284279    1.365282    0.032281
H        1.887115    3.417483    0.056714
N        0.114380    2.177113    0.027835
N        1.059849    0.270410   -0.000046
C       -0.864910    3.256440    0.037654
H       -1.594819    3.096288    0.834261
H       -0.347507    4.199272    0.224852
H       -1.381803    3.322429   -0.924071
N        0.016312   -1.756513   -0.003788
C        0.076726   -3.211499   -0.004414
H       -0.932555   -3.614915    0.051894
H        0.553187   -3.600813   -0.918388
H        0.651075   -3.592809    0.854894
Ni      -1.527102   -0.626574   -0.049543
H       -2.300621   -1.879739   -0.126269
C       -3.525250   -0.262972    0.529634
C       -3.150676    0.611751   -0.470529
H       -3.424019    0.012510    1.577477
H       -4.166545   -1.112267    0.331973
H       -2.849869    1.622545   -0.237966
H       -3.419427    0.416106   -1.506204

34
Ni-N-c_142, G=-801.171222 a.u., freq(imag)=i109.46
C        2.102854    1.351137    0.008855
C        1.294305   -0.957788   -0.010590
C        2.577616   -1.404560   -0.014565
C        3.669275   -0.469364   -0.012113
C        3.445740    0.878715    0.002688
C        1.455836    2.565224    0.035114
C       -0.181559    0.974194   -0.000477
H        2.784251   -2.468557   -0.015457
H        4.683065   -0.854496   -0.017765
H        4.261686    1.592586    0.010460
H        1.849630    3.568901    0.060039
N        0.098415    2.304530    0.032932
N        1.063897    0.403130   -0.008365
C       -0.903091    3.373863    0.058418
H       -1.678012    3.135158    0.788072
H       -0.416633    4.303227    0.356906
H       -1.345681    3.506356   -0.932268
N        0.069137   -1.743295    0.003189
C        0.013421   -2.631963   -1.205350
H        0.860912   -3.326405   -1.212002
H       -0.920130   -3.192817   -1.179670
H        0.041911   -2.015986   -2.106146
C        0.007843   -2.573890    1.252129
H       -0.929484   -3.129539    1.251046
H        0.851853   -3.271637    1.292361
H        0.038800   -1.916463    2.123059
Ni      -1.535103   -0.485093   -0.035183
H       -2.346690   -1.719552   -0.048166
C       -3.544856    0.017557    0.550141
C       -3.184893    0.704879   -0.584258
H       -3.399967    0.451914    1.537565
H       -4.174661   -0.862202    0.506555
H       -2.847936    1.730547   -0.536199
H       -3.465108    0.333002   -1.567510

26
Ni-N-c_143, G=-742.110638 a.u., freq(imag)=i126.64
C        2.136680    0.927702    0.019612
C        1.141981   -1.357864   -0.011327
C        2.426999   -1.877662   -0.002585
C        3.548559   -1.005097    0.017062
C        3.442134    0.369551    0.028926
C        1.540380    2.174606    0.035622
C       -0.166498    0.653675   -0.000135
H        2.551367   -2.953534   -0.009802
H        4.539391   -1.452351    0.024134
H        4.312211    1.015149    0.047038
H        1.970471    3.163056    0.063274
N        0.164784    1.970592    0.026321
N        1.055648    0.038908   -0.002414
C       -0.792565    3.069901    0.024271
H       -0.272087    3.994014    0.282891
H       -1.250929    3.185119   -0.962600
H       -1.570349    2.887969    0.768730
O        0.008423   -1.971407   -0.027634
Ni      -1.523741   -0.831976   -0.057987
H       -2.291712   -2.088611   -0.141852
C       -3.480006   -0.456605    0.586588
C       -3.157793    0.366914   -0.476161
H       -3.331687   -0.124847    1.612422
H       -4.122923   -1.318733    0.463826
H       -2.847217    1.389826   -0.315901
H       -3.471424    0.112309   -1.486028

34
Ni-N-c_144, G=-1087.816401 a.u., freq(imag)=i86.49
C       -2.090659    1.590043    0.028116
C       -1.476502   -0.782435    0.049519
C       -2.797254   -1.110645    0.108639
C       -3.809244   -0.091154    0.146077
C       -3.467396    1.230969    0.099224
C       -1.365095    2.754556   -0.062431
C        0.160324    1.051289   -0.035017
H       -3.091979   -2.154895    0.119840
H       -4.851773   -0.385267    0.201271
H       -4.217282    2.014351    0.111986
H       -1.689539    3.782302   -0.106132
N       -0.032409    2.398603   -0.106260
N       -1.128151    0.566282    0.031771
C        1.029358    3.398888   -0.233629
H        1.826114    3.004452   -0.863853
H        0.616437    4.289976   -0.708973
H        1.423463    3.670292    0.749631
C       -0.064448   -3.000098    1.345805
H       -0.993262   -3.578314    1.315195
H        0.787577   -3.683985    1.292943
H       -0.011651   -2.450879    2.289692
C       -0.187379   -2.852169   -1.572999
H        0.673672   -3.519961   -1.670876
H       -1.102956   -3.448979   -1.514899
H       -0.230086   -2.208563   -2.455765
P        0.031710   -1.825952   -0.064015
Ni       1.592786   -0.329152   -0.006998
H        2.335585   -1.625047   -0.043405
C        3.722630    0.233559   -0.320963
C        3.233263    0.873563    0.779871
H        3.701577    0.702725   -1.303038
H        4.298857   -0.679997   -0.239223
H        2.887977    1.896919    0.736918
H        3.361956    0.448034    1.773001

26
Ni-N-c_145, G=-1065.093427 a.u., freq(imag)=i134.70
C        2.145002    1.116761   -0.009409
C        1.370647   -1.223849   -0.001210
C        2.688441   -1.620317   -0.023639
C        3.743726   -0.664381   -0.046326
C        3.497205    0.686162   -0.035706
C        1.477266    2.320006    0.033967
C       -0.136149    0.693703    0.019852
H        2.910760   -2.681016   -0.016700
H        4.769161   -1.022608   -0.065431
H        4.294740    1.420467   -0.042508
H        1.850576    3.331301    0.062749
N        0.123430    2.031769    0.056411
N        1.126620    0.147376   -0.010840
C       -0.882068    3.085496    0.124422
H       -1.644048    2.823869    0.860022
H       -0.397549    4.011927    0.438992
H       -1.349550    3.244756   -0.851627
S       -0.043978   -2.239350    0.054893
Ni      -1.595141   -0.658450   -0.015634
H       -2.406596   -1.896314   -0.027509
C       -3.627495   -0.193716    0.425576
C       -3.166148    0.590361   -0.610890
H       -3.578432    0.156381    1.454770
H       -4.276062   -1.042930    0.252132
H       -2.848029    1.607728   -0.440518
H       -3.370269    0.317271   -1.643749

30
Ni-N-c_146, G=-1104.743104 a.u., freq(imag)=i112.01
C       -2.133087    1.334635    0.070509
C       -1.427193   -0.985067   -0.187641
C       -2.728772   -1.381068   -0.199867
C       -3.779348   -0.417325   -0.031585
C       -3.492393    0.913522    0.089802
C       -1.456369    2.530457    0.126481
C        0.140487    0.904187   -0.038465
H       -2.971216   -2.427110   -0.351598
H       -4.808233   -0.759866   -0.023882
H       -4.273948    1.657951    0.194034
H       -1.825801    3.541012    0.202552
N       -0.110346    2.240164    0.052384
N       -1.122782    0.359555   -0.037510
C        0.908084    3.293673    0.055495
H        1.693227    3.044493   -0.658494
H        0.442435    4.230990   -0.251897
H        1.329848    3.418024    1.056492
S        0.014107   -2.003028   -0.480600
C        0.036456   -3.077826    1.016317
H       -0.853264   -3.709357    1.006188
H        0.931066   -3.696749    0.925444
H        0.081529   -2.477711    1.925279
Ni       1.599397   -0.459510   -0.124170
H        2.449998   -1.670097   -0.186396
C        3.655597    0.136561   -0.467804
C        3.170494    0.696735    0.688735
H        3.584336    0.660806   -1.419129
H        4.301876   -0.732638   -0.452387
H        2.808447    1.714271    0.711999
H        3.369050    0.231791    1.652173

25
Ni-N-c_147, G=-1109.621144 a.u., freq(imag)=i129.47
C        3.616002   -1.182868    0.023205
C        2.327083   -1.721002    0.001888
C        1.122357   -1.023807   -0.009207
C        4.035049    0.153621    0.040744
C        0.872985    0.344669   -0.005070
C        3.260383    1.311816    0.041411
C        1.866513    1.424939    0.021426
H        4.413451   -1.921610    0.027683
H        2.255914   -2.804519   -0.006788
H        5.110696    0.305477    0.057069
H        3.805838    2.252886    0.059584
C       -0.223494    2.233356   -0.000223
H       -1.084456    2.887969   -0.002770
C        1.107087    2.614847    0.024751
H        1.491900    3.625162    0.043684
N       -0.381503    0.873596   -0.019374
Cl      -0.347818   -2.028796   -0.029147
Ni      -1.929719   -0.361745   -0.061858
H       -2.903173   -1.445357   -0.138479
C       -3.839372    0.277431    0.630485
C       -3.404794    1.019562   -0.451535
H       -3.614373    0.588926    1.648941
H       -4.600537   -0.487627    0.526375
H       -2.927013    1.981271   -0.306297
H       -3.771472    0.805251   -1.453100

25
Ni-N-c_148, G=-1109.654519 a.u., freq(imag)=i174.71
C        2.331023   -1.933080   -0.048047
C        1.144481   -1.242878   -0.001529
C        1.071528    0.168913    0.005510
C        2.312263    0.881506   -0.013194
C        3.536913    0.165555   -0.070636
C        3.546542   -1.210259   -0.092090
H        2.336136   -3.018027   -0.046890
C        2.258615    2.295534    0.043560
H        4.467263    0.724891   -0.090465
H        4.483274   -1.755841   -0.133616
C        1.038469    2.925605    0.125945
C       -0.132275    2.145671    0.121401
H        3.183737    2.864781    0.031550
H        0.956834    4.004865    0.188290
H       -1.093139    2.641080    0.185281
N       -0.145007    0.816122    0.045567
Cl      -0.383485   -2.135135    0.086053
Ni      -1.798315   -0.355846   -0.013194
H       -2.837719   -1.376931   -0.014218
C       -3.776691    0.361528    0.417175
C       -3.198562    1.009000   -0.659371
H       -3.661852    0.744472    1.429709
H       -4.552400   -0.384656    0.282850
H       -2.735458    1.980956   -0.540197
H       -3.453384    0.719978   -1.677074

25
Ni-N-c_149, G=-749.255379 a.u., freq(imag)=i113.80
C        3.445803   -1.398656    0.036669
C        2.134302   -1.877968   -0.004046
C        0.990894   -1.099458   -0.022096
C        3.925965   -0.079544    0.064452
C        0.810282    0.272604   -0.008979
C        3.219600    1.123210    0.058791
C        1.832213    1.312581    0.025413
H        4.210916   -2.170413    0.046804
H        1.979419   -2.952752   -0.023687
H        5.007861    0.015098    0.093421
H        3.820005    2.030007    0.083272
C       -0.240488    2.179095   -0.017663
H       -1.087253    2.853307   -0.032566
C        1.103472    2.523510    0.018877
H        1.513688    3.523732    0.038796
N       -0.432015    0.824739   -0.033304
F       -0.209068   -1.791187   -0.063453
Ni      -1.884297   -0.518435   -0.095744
H       -2.754309   -1.674050   -0.235161
C       -3.771653   -0.076110    0.700420
C       -3.466184    0.731170   -0.386251
H       -3.519015    0.233400    1.713238
H       -4.476819   -0.895464    0.617511
H       -3.055212    1.724706   -0.241010
H       -3.878470    0.513505   -1.369092

25
Ni-N-c_150, G=-749.287833 a.u., freq(imag)=i141.70
C        2.106203   -2.110889    0.003704
C        0.988369   -1.329166   -0.016160
C        0.999962    0.075467   -0.005826
C        2.272338    0.718019    0.030000
C        3.447538   -0.080497    0.051277
C        3.364745   -1.456398    0.038456
H        2.025685   -3.192461   -0.006818
C        2.271047    2.135139    0.044608
H        4.414998    0.411187    0.078495
H        4.266748   -2.058707    0.054845
C        1.071967    2.813965    0.025139
C       -0.135116    2.087485   -0.012022
H        3.215037    2.671907    0.072106
H        1.035948    3.897513    0.037517
H       -1.078939    2.620856   -0.027254
N       -0.192520    0.759065   -0.029051
F       -0.275046   -1.905927   -0.050611
Ni      -1.766350   -0.519882   -0.084806
H       -2.703537   -1.620805   -0.193133
C       -3.667361    0.003613    0.668897
C       -3.301931    0.778812   -0.421312
H       -3.426478    0.317207    1.683409
H       -4.401636   -0.789880    0.583181
H       -2.876599    1.766173   -0.278229
H       -3.696936    0.560295   -1.411247

27
Ni-N-c_151, G=-705.350021 a.u., freq(imag)=i103.38
C        1.961049    2.014446    0.056608
C        0.811685    1.106021    0.005157
C        3.219125    1.493725    0.076139
C        1.151479   -0.301800   -0.013276
C        2.481899   -0.839176    0.010002
C        3.509829    0.058768    0.054380
C        2.285722   -2.282891   -0.020656
H        3.053042   -3.044256   -0.016269
C        0.936614   -2.482538   -0.055600
H        4.067937    2.169780    0.109860
H        4.550128   -0.254803    0.075362
H        0.378413   -3.406827   -0.084871
N        0.241546   -1.246678   -0.049804
H        1.819787    3.088002    0.072700
C       -0.997563    2.697739   -0.010924
H       -1.560889    2.869837   -0.935632
H       -1.699449    2.789681    0.825849
H       -0.233711    3.471835    0.086001
N       -0.469274    1.344371   -0.031131
Ni      -1.518476   -0.506516   -0.065148
H       -2.003766   -1.872761   -0.082616
C       -3.587126   -0.501933    0.633808
C       -3.412799    0.351593   -0.423565
H       -3.483668   -0.158039    1.661364
H       -4.010197   -1.491809    0.505026
H       -3.263007    1.413026   -0.262182
H       -3.662682    0.041211   -1.436361

29
Ni-N-c_152, G=-744.289463 a.u., freq(imag)=i120.22
C       -3.385008    1.277758    0.034392
C       -2.083428    1.729360    0.002891
C       -0.856232    0.983373   -0.013949
C       -3.939992   -0.029462    0.057663
C       -0.839694   -0.452198   -0.007046
C       -3.272138   -1.233264    0.050749
C       -1.875708   -1.437203    0.018510
H       -4.129664    2.073050    0.042760
H       -5.026195   -0.073388    0.082885
H       -3.883190   -2.134703    0.071832
C        0.157180   -2.402979   -0.020044
H        0.981806   -3.104015   -0.039049
C       -1.192934   -2.690147    0.010080
H       -1.651697   -3.670368    0.022791
N        0.377673   -1.048231   -0.028013
N        0.353303    1.549785   -0.039554
C        0.463810    3.004699   -0.051898
H       -0.010157    3.444248   -0.942315
H       -0.002199    3.458590    0.835550
H        1.516006    3.280199   -0.059565
H       -1.974686    2.808151   -0.010604
Ni       1.807721    0.298677   -0.058082
H        2.709527    1.451943   -0.125501
C        3.762688   -0.283998    0.568469
C        3.271801   -1.170363   -0.360845
H        3.613635   -0.449624    1.633284
H        4.503817    0.461812    0.309008
H        2.792237   -2.089137   -0.049900
H        3.565684   -1.104049   -1.405714

29
Ni-N-c_153, G=-744.306795 a.u., freq(imag)=i149.53
C       -1.975980    2.030963    0.026807
C       -0.828197    1.215209   -0.010208
C       -1.047125   -0.209183   -0.000574
C       -2.362702   -0.764263    0.036716
C       -3.481908    0.103488    0.076328
C       -3.264703    1.469460    0.070721
H       -1.872750    3.109486    0.019294
C       -2.459017   -2.176403    0.031386
H       -4.484276   -0.312443    0.109760
H       -4.118216    2.143291    0.099312
C       -1.316149   -2.945659   -0.012752
C       -0.062266   -2.308911   -0.047974
H       -3.441572   -2.641587    0.059811
H       -1.362758   -4.029971   -0.022005
H        0.841184   -2.905080   -0.090372
N        0.077644   -0.985373   -0.037210
N        0.460744    1.623937   -0.059589
C        0.696155    3.057839   -0.075950
H        0.274769    3.552200    0.815376
H        1.766680    3.256192   -0.098242
H        0.241864    3.538473   -0.958367
Ni       1.716476    0.221707   -0.075203
H        2.708516    1.277159   -0.185893
C        3.633826   -0.431086    0.587179
C        3.088921   -1.340433   -0.292935
H        3.480155   -0.529477    1.659625
H        4.427386    0.245151    0.292509
H        2.585023   -2.220795    0.084925
H        3.398810   -1.366450   -1.334914

33
Ni-N-c_154, G=-783.943843 a.u., freq(imag)=i111.57
C        3.459917   -1.198256    0.046815
C        2.129848   -1.622546    0.016756
C        0.961758   -0.853216   -0.005843
C        4.004065    0.093651    0.061930
C        0.890829    0.536435   -0.006038
C        3.340010    1.316894    0.049652
C        1.959856    1.541097    0.018932
H        4.190507   -2.003494    0.060329
H        1.996293   -2.699813    0.009993
H        5.089220    0.143101    0.086084
H        3.965328    2.207037    0.065750
N       -0.319518    1.159047   -0.030407
C       -0.069074    2.499120   -0.022324
H       -0.880180    3.215332   -0.036906
N       -0.355574   -1.523673   -0.035645
C       -0.488423   -2.348772   -1.281629
H       -0.372327   -1.703331   -2.154495
H        0.266608   -3.142257   -1.313410
H       -1.482199   -2.795734   -1.293879
C       -0.529848   -2.388418    1.177017
H       -0.440329   -1.772320    2.073847
H       -1.524957   -2.831160    1.141997
H        0.220223   -3.186618    1.207934
C        1.290346    2.781892    0.007614
H        1.746627    3.762170    0.020446
Ni      -1.805706   -0.119060   -0.047035
H       -2.762234   -1.224501   -0.082642
C       -3.737650    0.589925    0.620086
C       -3.267614    1.347415   -0.424201
H       -3.532689    0.869243    1.651747
H       -4.492157   -0.173947    0.475635
H       -2.763362    2.288669   -0.243436
H       -3.603065    1.162373   -1.442272

33
Ni-N-c_155, G=-783.980725 a.u., freq(imag)=i136.73
C        2.024369   -1.940544    0.003046
C        0.924551   -1.106621   -0.006433
C        1.102376    0.296723   -0.002604
C        2.423412    0.838339    0.018565
C        3.532783   -0.044905    0.025253
C        3.333995   -1.407008    0.016541
H        1.898910   -3.018566    0.001422
C        2.556018    2.248805    0.037026
H        4.536388    0.369577    0.039316
H        4.181245   -2.084902    0.022332
C        1.426709    3.034335    0.038348
C        0.161262    2.415038    0.011755
H        3.547362    2.692875    0.053262
H        1.486339    4.116783    0.057855
H       -0.727343    3.034133    0.013110
N       -0.017289    1.098472   -0.014200
N       -0.457225   -1.604946   -0.013768
C       -0.701232   -2.438073   -1.237101
H       -0.030473   -3.304154   -1.255008
H       -1.735617   -2.781640   -1.229557
H       -0.526992   -1.830689   -2.127338
C       -0.719795   -2.420022    1.217049
H       -1.755090   -2.760887    1.199105
H       -0.051516   -3.287468    1.256682
H       -0.556671   -1.800457    2.100898
Ni      -1.682568   -0.028294   -0.047219
H       -2.749997   -1.019545   -0.065627
C       -3.601029    0.822973    0.557695
C       -3.034143    1.532341   -0.472110
H       -3.415898    1.095480    1.594988
H       -4.406187    0.117103    0.391546
H       -2.493867    2.449341   -0.275797
H       -3.342741    1.362274   -1.501453

23
Ni-N-c_156, G=-685.934933 a.u., freq(imag)=i87.52
C       -1.905644   -2.124410    0.050603
C       -0.745628   -1.224123    0.001836
C       -3.150650   -1.575056    0.070474
C       -1.062127    0.185770   -0.012395
C       -2.367820    0.755730    0.010979
C       -3.413526   -0.122399    0.052909
C       -2.120598    2.198546   -0.013857
H       -2.860265    2.987458   -0.007919
C       -0.761899    2.355241   -0.045644
H       -4.018264   -2.227153    0.101960
H       -4.448896    0.207136    0.075999
H       -0.175192    3.261789   -0.069971
N       -0.113037    1.098353   -0.043012
H       -1.744098   -3.196780    0.064240
O        0.461723   -1.543316   -0.030200
Ni       1.602477    0.250122   -0.060833
H        2.236803    1.548631   -0.079457
C        3.691274   -0.003599    0.557449
C        3.318227   -0.930517   -0.378194
H        3.575599   -0.195620    1.622581
H        4.268924    0.874886    0.289404
H        2.939170   -1.905699   -0.086403
H        3.564694   -0.791105   -1.429386

25
Ni-N-c_157, G=-724.894464 a.u., freq(imag)=i115.23
C        3.328199   -1.461115    0.026005
C        2.023685   -1.905698   -0.012270
C        0.820138   -1.136178   -0.029231
C        3.877523   -0.151155    0.057750
C        0.797971    0.285752   -0.009358
C        3.221089    1.062163    0.057825
C        1.827250    1.281437    0.025806
H        4.074287   -2.254427    0.032581
H        1.856767   -2.979578   -0.032597
H        4.963832   -0.108919    0.085228
H        3.844329    1.954803    0.085802
C       -0.221201    2.216951   -0.008907
H       -1.053502    2.910245   -0.022380
C        1.131060    2.522133    0.025572
H        1.573893    3.509516    0.046962
O       -0.319899   -1.742878   -0.066066
N       -0.430914    0.866589   -0.027627
Ni      -1.807567   -0.557466   -0.074751
H       -2.635711   -1.761147   -0.169981
C       -3.757518   -0.098002    0.596619
C       -3.348120    0.807623   -0.357863
H       -3.588361    0.089720    1.654872
H       -4.463178   -0.886898    0.367254
H       -2.913729    1.757904   -0.072888
H       -3.671608    0.711270   -1.391604

25
Ni-N-c_158, G=-724.913087 a.u., freq(imag)=i141.96
C        1.970427   -2.151838    0.002928
C        0.815077   -1.364140   -0.030407
C        0.988047    0.058914   -0.007902
C        2.283206    0.658015    0.038342
C        3.422305   -0.182209    0.070822
C        3.245526   -1.555596    0.053302
H        1.862116   -3.231736   -0.013269
C        2.325664    2.073700    0.049334
H        4.414179    0.258235    0.109631
H        4.118953   -2.203007    0.077785
C        1.152520    2.797061    0.013885
C       -0.080224    2.114227   -0.030965
H        3.288098    2.578788    0.084491
H        1.157752    3.882294    0.019233
H       -1.006718    2.677163   -0.064024
N       -0.170115    0.789415   -0.038135
O       -0.400564   -1.851829   -0.085587
Ni      -1.722945   -0.538495   -0.087809
H       -2.633466   -1.668664   -0.201168
C       -3.654545   -0.018195    0.605214
C       -3.200893    0.904807   -0.313784
H       -3.479041    0.119428    1.670109
H       -4.403012   -0.758585    0.349872
H       -2.746797    1.829450    0.020571
H       -3.536939    0.874756   -1.347536

29
Ni-N-c_159, G=-764.526434 a.u., freq(imag)=i126.81
C       -3.445165    1.231371    0.039780
C       -2.130065    1.701083    0.010402
C       -0.953409    0.949468   -0.009426
C       -3.958394   -0.073009    0.056116
C       -0.840316   -0.446514   -0.006656
C       -3.264293   -1.278648    0.046671
C       -1.878043   -1.467543    0.017959
H       -4.196213    2.017444    0.051678
H       -5.041920   -0.147192    0.079005
H       -3.866495   -2.184483    0.063424
O        0.288389    1.557325   -0.035879
N        0.385377   -1.031156   -0.028519
C        0.172021   -2.383516   -0.019937
H        1.004089   -3.075036   -0.034147
C       -1.175493   -2.696807    0.008923
H       -1.611087   -3.686329    0.021956
C        0.396249    3.009999   -0.059769
H       -0.052026    3.424856    0.845727
H        1.461853    3.216468   -0.084816
H       -0.088193    3.397783   -0.958571
H       -2.027779    2.779335    0.002839
Ni       1.846734    0.275888   -0.059789
H        2.782069    1.395211   -0.126515
C        3.772797   -0.296434    0.632009
C        3.346131   -1.090188   -0.415869
H        3.564511   -0.573831    1.663701
H        4.519064    0.476753    0.491433
H        2.885933   -2.052925   -0.227998
H        3.700753   -0.909021   -1.428160

29
Ni-N-c_160, G=-764.508699 a.u., freq(imag)=i164.83
C        3.547916   -0.641293   -0.078248
C        2.211538   -1.139260   -0.015723
C        1.037559   -0.405096    0.031622
C        3.911355    0.674944   -0.098885
C        0.662931    0.981720    0.048127
C        3.067688    1.832982   -0.069199
C        1.706337    1.982601   -0.005670
H        4.336409   -1.388134   -0.110603
H        4.976040    0.884829   -0.149123
H        3.615256    2.771878   -0.111703
O       -0.028002   -1.277214    0.098259
N       -0.634862    1.236582    0.114298
H        1.358042    3.008504   -0.017997
C       -1.074284    2.623379    0.266635
H       -2.096720    2.639508    0.645106
H       -0.462135    3.169270    0.992632
H       -1.052598    3.165525   -0.688181
C        0.469413   -2.571677    0.083939
C        1.816181   -2.531118    0.018460
H        2.481270   -3.383138   -0.002588
H       -0.272105   -3.352893    0.129676
Ni      -1.791337   -0.385108   -0.013445
H       -2.448724   -1.694105   -0.061712
C       -3.900758   -0.343179    0.316871
C       -3.502023    0.531932   -0.678253
H       -3.956066   -0.022117    1.355584
H       -4.410897   -1.271466    0.085883
H       -3.351095    1.583455   -0.469329
H       -3.614313    0.257926   -1.725386

29
Ni-N-c_161, G=-764.560267 a.u., freq(imag)=i159.39
C        2.063240   -1.976871    0.006569
C        0.941018   -1.180971   -0.005130
C        1.043640    0.232993   -0.001769
C        2.337408    0.829630    0.020984
C        3.486897   -0.003847    0.032304
C        3.345341   -1.371447    0.024258
H        1.989448   -3.057358    0.003173
C        2.397225    2.244631    0.035889
H        4.471132    0.453478    0.048960
H        4.221277   -2.011710    0.032961
C        1.229956    2.975306    0.030814
C       -0.004074    2.298392    0.003166
H        3.364747    2.738259    0.053652
H        1.239106    4.059421    0.046098
H       -0.923170    2.871894   -0.001893
N       -0.115133    0.973067   -0.016737
C       -0.577150   -3.086949   -0.030163
H       -0.138111   -3.523665    0.870169
H       -1.653588   -3.229413   -0.037487
H       -0.128292   -3.511671   -0.931374
O       -0.365063   -1.649784   -0.018905
Ni      -1.733783   -0.228611   -0.055698
H       -2.757209   -1.261142   -0.104376
C       -3.657167    0.447156    0.592140
C       -3.161157    1.199341   -0.456060
H       -3.459440    0.728078    1.625048
H       -4.443189   -0.285276    0.447001
H       -2.679993    2.151188   -0.267908
H       -3.501419    1.021663   -1.474081

27
Ni-N-c_162, G=-991.954691 a.u., freq(imag)=i91.13
C        2.353817    1.754686    0.110085
C        1.108423    1.028459    0.007051
C        3.543362    1.078326    0.147308
C        1.207111   -0.410140   -0.021337
C        2.465095   -1.109526    0.006118
C        3.615394   -0.363651    0.090946
C        2.118888   -2.512115   -0.058533
H        2.798845   -3.352332   -0.058147
C        0.754613   -2.562348   -0.111457
H        4.472778    1.634436    0.216504
H        4.593138   -0.837503    0.117775
H        0.105550   -3.423993   -0.162488
N        0.191306   -1.272093   -0.083733
H        2.344325    2.838468    0.147088
C       -0.636016    3.386388    0.013458
H        0.299789    3.891328   -0.239352
H       -1.429321    3.754867   -0.644144
H       -0.908116    3.636376    1.046692
P       -0.504063    1.561005   -0.161523
Ni      -1.610662   -0.637607   -0.053596
H       -1.969992   -2.034843    0.085177
C       -3.619302   -0.619236    0.775798
C       -3.602590    0.047030   -0.419687
H       -3.482551   -0.093860    1.719289
H       -3.949139   -1.650020    0.847370
H       -3.532007    1.129173   -0.459807
H       -3.875717   -0.456768   -1.344790

33
Ni-N-c_163, G=-1070.586767 a.u., freq(imag)=i93.82
C        3.647368    1.020224    0.009377
C        2.331106    1.489266    0.014793
C        1.134011    0.762512    0.011055
C        4.132975   -0.294316   -0.009184
C        0.992833   -0.626730    0.001807
C        3.417824   -1.489427   -0.027928
C        2.030700   -1.669544   -0.025201
H        4.410983    1.794624    0.018122
H        2.235204    2.572728    0.023381
H        5.215217   -0.393033   -0.012517
H        4.010236   -2.401953   -0.046706
N       -0.243162   -1.222767    0.001725
C       -0.020628   -2.568033   -0.032787
H       -0.848046   -3.264178   -0.049767
C       -0.517431    2.731076    1.461151
H       -0.442093    2.144606    2.380966
H        0.309103    3.447404    1.419270
H       -1.464057    3.279397    1.477739
C       -0.506410    2.715979   -1.462888
H       -0.421999    2.120143   -2.375850
H       -1.454046    3.262123   -1.492976
H        0.318455    3.434274   -1.421111
C        1.329771   -2.890086   -0.048772
H        1.757301   -3.883063   -0.075669
P       -0.516263    1.608677    0.004937
Ni      -1.863111   -0.083402    0.028745
H       -2.821526    1.036032    0.042120
C       -3.814322   -0.996427   -0.539249
C       -3.276825   -1.658779    0.524449
H       -3.629918   -1.326508   -1.559751
H       -4.566434   -0.226757   -0.411511
H       -2.719969   -2.578073    0.389380
H       -3.561065   -1.407577    1.544144

33
Ni-N-c_164, G=-1070.622630 a.u., freq(imag)=i106.95
C        2.188228    1.869589    0.142982
C        1.071148    1.057185    0.051819
C        1.223642   -0.357270    0.008716
C        2.539490   -0.914149    0.026193
C        3.658464   -0.046684    0.131343
C        3.488479    1.318074    0.194831
H        2.076593    2.950293    0.171738
C        2.676200   -2.320431   -0.077748
H        4.653946   -0.480852    0.154291
H        4.348173    1.975655    0.273552
C        1.550114   -3.097993   -0.205153
C        0.286960   -2.474612   -0.193037
H        3.667700   -2.764534   -0.066760
H        1.608175   -4.175980   -0.306390
H       -0.600190   -3.087063   -0.290562
N        0.098658   -1.163509   -0.069330
C       -0.759020    2.665914   -1.598354
H       -0.542796    2.045069   -2.471992
H       -1.774409    3.061854   -1.694458
H       -0.050112    3.499468   -1.564874
P       -0.652120    1.648844   -0.070630
C       -0.919473    2.824544    1.315725
H       -0.198289    3.647350    1.280608
H       -1.931373    3.234380    1.247174
H       -0.820066    2.300316    2.270089
Ni      -1.704442   -0.233996    0.010139
H       -2.786435    0.762030   -0.003874
C       -3.661369   -1.313276   -0.265400
C       -2.908846   -1.921757    0.694930
H       -3.618365   -1.634430   -1.304326
H       -4.446757   -0.609781   -0.015093
H       -2.326351   -2.807237    0.472206
H       -3.047983   -1.687558    1.748478

23
Ni-N-c_165, G=-1008.908753 a.u., freq(imag)=i84.38
C       -2.270885   -1.922747    0.071989
C       -1.019954   -1.175437    0.006434
C       -3.460516   -1.255691    0.096402
C       -1.146714    0.246367   -0.014269
C       -2.394185    0.943716    0.012100
C       -3.544031    0.200860    0.066419
C       -2.031894    2.352158   -0.030175
H       -2.703587    3.199809   -0.027268
C       -0.660298    2.391603   -0.073996
H       -4.389412   -1.815291    0.140142
H       -4.526152    0.665780    0.089399
H       -0.002852    3.247444   -0.111109
N       -0.122572    1.100217   -0.062593
H       -2.230405   -3.006372    0.094859
S        0.506057   -1.852043   -0.056325
Ni       1.629568    0.359001   -0.066604
H        2.128408    1.723614   -0.054927
C        3.667526    0.196212    0.713330
C        3.540140   -0.535533   -0.435565
H        3.503754   -0.255106    1.690526
H        4.096126    1.192671    0.709456
H        3.353824   -1.604690   -0.404317
H        3.828343   -0.117750   -1.398510

25
Ni-N-c_166, G=-1047.873659 a.u., freq(imag)=i117.88
C        3.563125   -1.225203    0.034437
C        2.279090   -1.740684    0.003883
C        1.029799   -1.068836   -0.013785
C        4.022035    0.110906    0.055118
C        0.877634    0.336425   -0.006851
C        3.272257    1.270895    0.048390
C        1.870659    1.391817    0.018918
H        4.351801   -1.975713    0.043827
H        2.206095   -2.825448   -0.007629
H        5.102124    0.235095    0.078836
H        3.825052    2.208885    0.068051
C       -0.206435    2.237435   -0.015088
H       -1.060569    2.901223   -0.029305
C        1.129555    2.599607    0.013170
H        1.533008    3.603596    0.027414
N       -0.372075    0.881153   -0.025728
S       -0.417678   -2.032812   -0.045628
Ni      -1.892220   -0.383644   -0.061966
H       -2.798658   -1.533199   -0.146261
C       -3.837938    0.240683    0.584315
C       -3.351878    1.101666   -0.370493
H       -3.673081    0.428154    1.643133
H       -4.581405   -0.511151    0.349427
H       -2.865622    2.025292   -0.083784
H       -3.656602    1.013960   -1.410595

25
Ni-N-c_167, G=-1047.897191 a.u., freq(imag)=i135.42
C        2.251049   -1.978868    0.039698
C        1.044052   -1.288398   -0.011379
C        1.081608    0.138298   -0.002033
C        2.340374    0.821431    0.044200
C        3.543063    0.073576    0.098995
C        3.487070   -1.304156    0.098053
H        2.232480   -3.064687    0.031596
C        2.325924    2.236011    0.028337
H        4.492266    0.600367    0.138521
H        4.404521   -1.885325    0.138439
C        1.125340    2.903448   -0.033535
C       -0.066876    2.154900   -0.068970
H        3.268094    2.777775    0.061512
H        1.073778    3.987048   -0.053268
H       -1.013819    2.676151   -0.119244
N       -0.111997    0.826930   -0.047458
S       -0.499084   -2.126527   -0.095379
Ni      -1.782786   -0.347094   -0.093268
H       -2.730997   -1.439859   -0.262747
C       -3.693307    0.251783    0.654567
C       -3.230129    1.181712   -0.248867
H       -3.496479    0.360891    1.718931
H       -4.457816   -0.470121    0.393340
H       -2.755330    2.087738    0.107200
H       -3.578375    1.186145   -1.278892

29
Ni-N-c_168, G=-1087.516665 a.u., freq(imag)=i111.18
C        3.612274    1.098295   -0.157266
C        2.307147    1.585268   -0.257314
C        1.104799    0.874153   -0.191371
C        4.074541   -0.215653   -0.003398
C        0.926119   -0.500453   -0.038965
C        3.338055   -1.394281    0.088074
C        1.948294   -1.550820    0.069376
H        4.387958    1.857162   -0.226145
H        2.220303    2.656958   -0.416470
H        5.154354   -0.329519    0.038355
H        3.912806   -2.312532    0.189098
C       -0.117834   -2.414745    0.130129
H       -0.957762   -3.094071    0.181817
C        1.225280   -2.756596    0.170986
H        1.637316   -3.751757    0.267177
N       -0.315163   -1.068155    0.009605
S       -0.438237    1.791726   -0.433658
C       -0.486294    2.878668    1.051403
H       -1.432135    3.420825    0.992152
H       -0.447724    2.287196    1.966611
H        0.343965    3.585485    1.005542
Ni      -1.884620    0.133324   -0.070546
H       -2.861056    1.224843   -0.095016
C       -3.840279   -0.681459   -0.567317
C       -3.309569   -1.296267    0.538952
H       -3.669895   -1.078139   -1.566359
H       -4.596972    0.089889   -0.483777
H       -2.796446   -2.246084    0.452846
H       -3.602608   -0.990533    1.541015

29
Ni-N-c_169, G=-1087.551647 a.u., freq(imag)=i138.00
C       -2.249139   -1.877965   -0.222515
C       -1.090185   -1.126746   -0.194671
C       -1.138232    0.284309   -0.049652
C       -2.418961    0.910868    0.060451
C       -3.591427    0.110772    0.063200
C       -3.509176   -1.256867   -0.069370
H       -2.197348   -2.952427   -0.372255
C       -2.464009    2.323789    0.147238
H       -4.556379    0.600114    0.157501
H       -4.408069   -1.864467   -0.078828
C       -1.290930    3.039797    0.108228
C       -0.071101    2.343430    0.015442
H       -3.424720    2.823929    0.231708
H       -1.280952    4.123043    0.152873
H        0.851682    2.908324   -0.013145
N        0.032571    1.017805   -0.042551
S        0.515518   -1.878110   -0.469187
C        0.743035   -2.893197    1.052125
H       -0.013989   -3.679314    1.061974
H        1.735941   -3.341030    0.977054
H        0.671869   -2.275629    1.947983
Ni       1.748416   -0.061632   -0.108575
H        2.814227   -1.058371   -0.179443
C        3.727909    0.834163   -0.442667
C        3.080896    1.405390    0.624827
H        3.626734    1.242762   -1.446328
H        4.511761    0.097391   -0.309088
H        2.562792    2.349679    0.516586
H        3.302453    1.090373    1.642540

23
Ni-N-c_170, G=-1071.155176 a.u., freq(imag)=i126.16
C        2.620419   -1.522976    0.052189
C        1.325717   -1.045062    0.006672
C        1.035967    0.310491   -0.002258
C        2.091934    1.268044    0.033655
C        3.418095    0.799424    0.085475
C        3.666232   -0.570949    0.095357
H        4.249966    1.498584    0.114960
H        4.690121   -0.931858    0.134710
C        0.072234    2.262686   -0.057377
H       -0.734130    2.984322   -0.104128
N       -0.197694    0.906955   -0.055895
C        1.424916    2.535064   -0.002221
H        1.881125    3.516268    0.007173
H        2.831378   -2.586849    0.055243
Cl      -0.130961   -2.089896   -0.058311
Ni      -1.683398   -0.329921   -0.117214
H       -2.661510   -1.414067   -0.303320
C       -3.531549    0.220587    0.685558
C       -3.094428    1.130976   -0.265666
H       -3.284180    0.357317    1.736434
H       -4.333597   -0.477765    0.478338
H       -2.576699    2.033107    0.033619
H       -3.494349    1.108559   -1.276770

23
Ni-N-c_171, G=-710.783530 a.u., freq(imag)=i108.26
C        2.408714   -1.741867    0.065634
C        1.162949   -1.168409   -0.019779
C        0.972455    0.198623   -0.025798
C        2.072631    1.090254    0.057099
C        3.363957    0.528988    0.152797
C        3.513763   -0.855728    0.159288
H        4.242749    1.165337    0.216864
H        4.509074   -1.284421    0.233631
C        0.105793    2.194608   -0.107384
H       -0.666254    2.951372   -0.182721
N       -0.228880    0.855708   -0.130729
C        1.470527    2.392465    0.004240
H        1.975471    3.349081    0.035789
H        2.538984   -2.818311    0.061657
F       -0.029710   -1.901756   -0.127088
Ni      -1.637628   -0.436218   -0.215403
H       -2.538505   -1.551219   -0.538650
C       -3.399095   -0.205953    0.810894
C       -3.136793    0.883231   -0.022139
H       -3.060019   -0.202442    1.845382
H       -4.176402   -0.923228    0.575718
H       -2.659694    1.774931    0.368437
H       -3.651659    0.981575   -0.975048

31
Ni-N-c_172, G=-745.463695 a.u., freq(imag)=i113.37
C        2.029306    1.857870    0.031781
C        0.951360    0.979534    0.010264
C        1.209151   -0.381270   -0.002691
C        2.514620   -0.941581    0.002706
C        3.596971   -0.040214    0.025360
C        3.343059    1.330849    0.039755
H        1.884888    2.934948    0.043907
H        4.623537   -0.399117    0.030171
H        4.178865    2.025500    0.057118
C        0.924555   -2.548482   -0.042047
H        0.377049   -3.481972   -0.063584
C       -0.825266    2.034607    1.265140
H       -1.896286    2.257228    1.291400
H       -0.569328    1.395673    2.113106
H       -0.272774    2.979442    1.353499
N        0.244729   -1.350073   -0.029481
N       -0.481876    1.325085    0.007589
C       -0.798425    2.174471   -1.167369
H       -1.865558    2.410079   -1.182052
H       -0.233654    3.115582   -1.142213
H       -0.537335    1.630024   -2.077293
C        2.296623   -2.358786   -0.022354
H        3.046633   -3.139023   -0.026042
Ni      -1.469858   -0.621314   -0.064734
H       -1.878541   -2.014691   -0.137149
C       -3.528604   -0.862099    0.443742
C       -3.340763    0.251066   -0.344149
H       -3.519136   -0.793012    1.529203
H       -3.938876   -1.780579    0.040393
H       -3.266171    1.234684    0.105145
H       -3.552783    0.221155   -1.410642

25
Ni-N-c_173, G=-724.894464 a.u., freq(imag)=i115.23
C        3.328199   -1.461115    0.026005
C        2.023686   -1.905698   -0.012270
C        0.820138   -1.136178   -0.029231
C        3.877523   -0.151155    0.057750
C        0.797971    0.285752   -0.009358
C        3.221088    1.062163    0.057826
C        1.827250    1.281437    0.025806
H        4.074287   -2.254427    0.032581
H        1.856768   -2.979578   -0.032597
H        4.963832   -0.108919    0.085228
H        3.844329    1.954804    0.085803
C       -0.221202    2.216951   -0.008908
H       -1.053502    2.910245   -0.022380
C        1.131060    2.522133    0.025572
H        1.573892    3.509516    0.046962
O       -0.319899   -1.742878   -0.066066
N       -0.430914    0.866589   -0.027628
Ni      -1.807567   -0.557466   -0.074751
H       -2.635711   -1.761147   -0.169980
C       -3.757518   -0.098001    0.596619
C       -3.348120    0.807623   -0.357863
H       -3.588362    0.089720    1.654871
H       -4.463179   -0.886897    0.367254
H       -2.913728    1.757903   -0.072889
H       -3.671607    0.711269   -1.391604

27
Ni-N-c_174, G=-726.045105 a.u., freq(imag)=i123.94
C       -2.416164    1.513230    0.046050
C       -1.151601    0.955236    0.014686
C       -0.995820   -0.422904    0.007454
C       -2.091094   -1.318310    0.029561
C       -3.387032   -0.756328    0.067362
C       -3.527585    0.626980    0.075527
H       -4.270741   -1.389159    0.087003
H       -4.523507    1.060970    0.102929
C       -0.112320   -2.408365   -0.041811
H        0.662959   -3.165076   -0.078826
N        0.212053   -1.067539   -0.033691
O        0.092505    1.610120   -0.017465
C       -1.481553   -2.616061   -0.001750
H       -1.979819   -3.576861    0.002383
C        0.098631    3.040000   -0.090263
H        1.143115    3.343433   -0.112446
H       -0.413715    3.369429   -1.000389
H       -0.401049    3.457271    0.790290
H       -2.576901    2.585810    0.048221
Ni       1.608281    0.265372   -0.082184
H        2.532712    1.408683   -0.216476
C        3.521363   -0.239902    0.597114
C        3.042361   -1.173714   -0.308137
H        3.353629   -0.366158    1.664739
H        4.291529    0.471171    0.324046
H        2.561146   -2.080122    0.035673
H        3.369233   -1.157167   -1.345194

27
Ni-N-c_175, G=-726.027800 a.u., freq(imag)=i46.44
C        2.508985   -0.780460    0.084595
C        1.203502   -0.313596   -0.026986
C        0.778148    1.024329   -0.021957
C        1.835278    1.944685    0.147607
C        3.168882    1.511018    0.283329
C        3.537420    0.167321    0.254946
H        1.625551    3.008644    0.164362
H        3.941257    2.265421    0.410813
H        4.575267   -0.132625    0.359680
C       -0.962647    2.667021   -0.235877
H       -2.041784    2.737091   -0.391896
H       -0.715350    3.189801    0.702438
H       -0.468752    3.213011   -1.054265
C        1.083996   -2.507199   -0.178395
H        0.529927   -3.424958   -0.299561
N       -0.566681    1.268719   -0.208735
O        0.317987   -1.353270   -0.179433
C        2.398788   -2.222870   -0.016856
H        3.200875   -2.947192    0.024813
Ni      -1.699584   -0.236435   -0.331941
H       -2.319592   -1.179685   -1.288817
C       -3.082364   -1.097156    0.882781
C       -3.435449    0.213310    0.547781
H       -2.546323   -1.300552    1.808688
H       -3.580438   -1.946266    0.428548
H       -3.214225    1.039373    1.218882
H       -4.182435    0.404827   -0.218530

31
Ni-N-c_176, G=-1032.100125 a.u., freq(imag)=i93.25
C        2.250765    1.791639    0.052133
C        1.127430    0.961512    0.018003
C        1.329465   -0.423232   -0.005413
C        2.624289   -1.019577    0.005026
C        3.735212   -0.159451    0.042410
C        3.540348    1.223279    0.065788
H        2.142406    2.873761    0.069981
H        4.745913   -0.561494    0.052204
H        4.404774    1.881690    0.094953
C        1.015511   -2.596652   -0.059972
H        0.451353   -3.518969   -0.090118
C       -0.982143    2.421721    1.458345
H       -2.039057    2.710106    1.478721
H       -0.754806    1.865289    2.372214
H       -0.370016    3.329672    1.437224
N        0.346485   -1.387841   -0.045612
C       -0.919416    2.498897   -1.427197
H       -1.971594    2.800704   -1.471949
H       -0.299176    3.396833   -1.335924
H       -0.663955    1.987221   -2.359534
C        2.386303   -2.431935   -0.030510
H        3.125359   -3.222555   -0.033723
P       -0.638294    1.343994   -0.008030
Ni      -1.462497   -0.883761   -0.061374
H       -1.721276   -2.329011   -0.147787
C       -3.453326   -1.079135    0.628973
C       -3.433977   -0.241671   -0.462560
H       -3.412712   -0.681125    1.640913
H       -3.741897   -2.119245    0.542614
H       -3.472453    0.835243   -0.342066
H       -3.646686   -0.620211   -1.459674

25
Ni-N-c_177, G=-1047.873659 a.u., freq(imag)=i117.88
C        3.563125   -1.225203    0.034437
C        2.279090   -1.740684    0.003883
C        1.029799   -1.068836   -0.013785
C        4.022035    0.110906    0.055118
C        0.877634    0.336425   -0.006851
C        3.272257    1.270894    0.048390
C        1.870659    1.391817    0.018918
H        4.351801   -1.975713    0.043827
H        2.206095   -2.825449   -0.007629
H        5.102124    0.235095    0.078836
H        3.825053    2.208884    0.068052
C       -0.206434    2.237435   -0.015088
H       -1.060569    2.901223   -0.029305
C        1.129555    2.599607    0.013171
H        1.533008    3.603596    0.027415
N       -0.372075    0.881153   -0.025729
S       -0.417679   -2.032812   -0.045628
Ni      -1.892220   -0.383644   -0.061967
H       -2.798658   -1.533199   -0.146261
C       -3.837938    0.240683    0.584316
C       -3.351880    1.101665   -0.370493
H       -3.673080    0.428155    1.643134
H       -4.581405   -0.511152    0.349429
H       -2.865624    2.025292   -0.083785
H       -3.656604    1.013959   -1.410594

27
Ni-N-c_178, G=-1049.043844 a.u., freq(imag)=i110.41
C       -2.613445   -1.351363   -0.349843
C       -1.307479   -0.883889   -0.239026
C       -1.072139    0.475188   -0.035605
C       -2.140136    1.412876    0.081092
C       -3.456584    0.927811   -0.016449
C       -3.678487   -0.433395   -0.227273
H       -4.303441    1.605102    0.066543
H       -4.697474   -0.802442   -0.307374
C       -0.134464    2.417477    0.268172
H        0.660514    3.142906    0.392214
N        0.154371    1.080740    0.074167
C       -1.492872    2.673826    0.280478
H       -1.960998    3.640270    0.415262
H       -2.815750   -2.403615   -0.529381
S        0.188383   -1.856080   -0.405725
C        0.242370   -2.768059    1.191904
H        1.193019   -3.304326    1.229003
H        0.167943   -2.070865    2.027729
H       -0.586820   -3.478094    1.215500
Ni       1.658565   -0.143111   -0.073527
H        2.628284   -1.257863   -0.094674
C        3.546514    0.650950   -0.668341
C        3.045226    1.343322    0.410091
H        3.333002    0.973902   -1.685182
H        4.335751   -0.082904   -0.559865
H        2.493921    2.263369    0.270772
H        3.386487    1.125295    1.419451

31
Ni-N-c_179, G=-765.699314 a.u., freq(imag)=i127.85
C        2.555836   -0.867044    0.021860
C        1.265294   -0.345736   -0.013855
C        0.910273    0.985070    0.014419
C        1.973754    1.888479    0.085696
C        3.299836    1.413696    0.125538
C        3.612769    0.053120    0.094565
H        1.793882    2.958535    0.111432
H        4.105204    2.138907    0.182202
H        4.646085   -0.276024    0.126309
C       -0.815417    2.092299   -1.269958
H       -1.882684    2.314897   -1.319186
H       -0.261774    3.037835   -1.263268
H       -0.525191    1.516056   -2.150952
C        1.059352   -2.561556   -0.092651
H        0.457650   -3.454302   -0.146939
N       -0.523832    1.294107   -0.039647
C       -0.921632    2.060146    1.178819
H       -0.393773    3.018994    1.232891
H       -1.995179    2.260509    1.151910
H       -0.683703    1.473517    2.068839
O        0.330318   -1.356373   -0.084616
C        2.383638   -2.308731   -0.031144
H        3.160986   -3.060303   -0.024430
Ni      -1.491832   -0.614617   -0.077927
H       -1.978705   -1.985098   -0.146113
C       -3.486118   -0.807748    0.668873
C       -3.396726    0.119810   -0.350923
H       -3.369651   -0.511541    1.709995
H       -3.903416   -1.795383    0.506314
H       -3.326955    1.178054   -0.125566
H       -3.692330   -0.143972   -1.364459

25
Ni-N-c_180, G=-745.113028 a.u., freq(imag)=i119.49
C        3.290627   -1.575675    0.020213
C        1.968504   -1.952090   -0.012840
C        0.796461   -1.126186   -0.024823
C        3.908624   -0.288191    0.049734
C        0.896954    0.295160   -0.000884
C        3.325094    0.954154    0.052409
C        1.929827    1.227164    0.027159
H        3.995145   -2.404056    0.023291
H        1.743874   -3.015020   -0.033780
H        4.994792   -0.304874    0.071856
H        3.982991    1.818611    0.075740
C       -0.045561    2.306774   -0.002240
H       -0.904638    2.959029   -0.017077
C        1.288978    2.521101    0.025732
H        1.782361    3.483012    0.042172
O       -0.363490   -1.661051   -0.060045
O       -0.315549    0.952498   -0.016752
Ni      -1.872950   -0.528224   -0.069154
H       -2.681235   -1.709041   -0.194096
C       -3.924935   -0.177170    0.500950
C       -3.421879    0.830589   -0.288475
H       -3.852973   -0.139909    1.585770
H       -4.589469   -0.933832    0.096698
H       -3.014888    1.730065    0.167915
H       -3.657201    0.880936   -1.349407

23
Ni-N-c_181, G=-706.638790 a.u., freq(imag)=i88.85
C        0.348805    2.288173   -0.011402
C        1.702161    2.343658    0.022394
C        2.197382    0.977964    0.029812
C        1.053637    0.193727   -0.000674
C        3.434369    0.304921    0.055093
C        0.950516   -1.195991   -0.019089
C        2.201632   -1.841376    0.006511
C        3.395732   -1.091687    0.043249
H        4.377488    0.840805    0.082088
H       -0.424046    3.040416   -0.032618
H        2.286529    3.254024    0.038361
H        4.336097   -1.637372    0.061575
O       -0.095652    0.968973   -0.023668
O       -0.243819   -1.769511   -0.064758
H        2.232933   -2.926586   -0.006120
Ni      -1.612676   -0.506686   -0.056932
H       -2.487425   -1.657276   -0.120934
C       -3.687883   -0.076593    0.342616
C       -3.031592    1.020637   -0.160444
H       -3.770085   -0.247438    1.412493
H       -4.340990   -0.676352   -0.282315
H       -2.606909    1.763710    0.508844
H       -3.121442    1.296985   -1.208275

23
Ni-N-c_182, G=-1091.380919 a.u., freq(imag)=i144.09
C       -0.673164    2.400338   -0.064128
C       -2.018627    2.348166   -0.029507
C       -2.407179    0.949355    0.008909
C       -1.209467    0.236174   -0.005464
C       -3.603933    0.217086    0.050870
C       -1.129092   -1.139642    0.015889
C       -2.307353   -1.872141    0.056109
C       -3.532842   -1.176021    0.074127
H       -4.565497    0.719099    0.064092
H        0.057429    3.191835   -0.100047
H       -2.676074    3.206711   -0.031698
H       -4.449918   -1.755044    0.106470
O       -0.127363    1.094231   -0.049460
H       -2.285603   -2.956174    0.073171
Cl       0.494093   -1.846059   -0.016664
Ni       1.681182    0.310271   -0.062382
H        2.252691    1.629836   -0.167088
C        3.743279    0.411442    0.549137
C        3.509823   -0.628722   -0.327731
H        3.662470    0.271971    1.625501
H        4.229797    1.325721    0.223520
H        3.334586   -1.634720    0.045523
H        3.757674   -0.533902   -1.383035

23
Ni-N-c_183, G=-731.013105 a.u., freq(imag)=i144.85
C       -0.742366    2.355271   -0.044855
C       -2.081617    2.195444   -0.015756
C       -2.363234    0.768771    0.012302
C       -1.111594    0.165311   -0.001815
C       -3.483967   -0.080027    0.044304
C       -0.907999   -1.192565    0.010511
C       -1.990046   -2.046180    0.040500
C       -3.277127   -1.460732    0.058257
H       -4.491214    0.322068    0.057000
H       -0.077109    3.203020   -0.072331
H       -2.801867    3.002095   -0.014764
H       -4.136177   -2.122900    0.082742
O       -0.095653    1.096214   -0.036473
H       -1.856512   -3.122091    0.049905
F        0.425968   -1.588379   -0.013286
Ni       1.661561    0.202403   -0.053928
H        2.387400    1.447156   -0.106677
C        3.772637    0.113169    0.434425
C        3.314661   -0.976651   -0.278530
H        3.754032    0.127298    1.522083
H        4.363808    0.889775   -0.042061
H        2.984305   -1.877246    0.236268
H        3.505075   -1.061618   -1.346869

27
Ni-N-c_184, G=-746.280853 a.u., freq(imag)=i140.56
C        0.875692   -2.493803   -0.189004
C        2.206073   -2.303508   -0.067901
C        2.444732   -0.873317    0.037297
C        1.184278   -0.296989   -0.033387
C        3.541726   -0.004543    0.175967
C        0.901586    1.052795    0.020183
C        1.986267    1.912167    0.155581
C        3.287447    1.364252    0.231833
H        4.556757   -0.381452    0.237480
H        0.237539   -3.355893   -0.295979
H        2.947223   -3.090794   -0.055496
H        4.120239    2.051645    0.339250
O        0.200702   -1.254477   -0.173628
O       -0.454777    1.361266   -0.072449
H        1.855941    2.986697    0.206648
C       -0.775731    2.757255   -0.286926
H       -0.544160    3.331623    0.613683
H       -0.209188    3.132951   -1.142510
H       -1.840453    2.807539   -0.501639
Ni      -1.590867   -0.435364   -0.099640
H       -2.162314   -1.746745   -0.271021
C       -3.539628   -0.606477    0.765236
C       -3.436850    0.454630   -0.114149
H       -3.317849   -0.484955    1.823938
H       -4.052484   -1.523322    0.492612
H       -3.230441    1.450611    0.266399
H       -3.837480    0.383200   -1.123223

29
Ni-N-c_185, G=-1051.111453 a.u., freq(imag)=i79.94
C       -3.491957    1.211732    0.392196
C       -2.198704    1.642934    0.188481
C       -1.011305    0.901988   -0.104630
C       -4.059360   -0.095912    0.351270
C       -1.031952   -0.516528   -0.118945
C       -3.425789   -1.294994    0.148780
C       -2.030698   -1.494106   -0.048786
H       -4.207423    2.004059    0.599619
H       -2.063235    2.718892    0.246248
H       -5.133818   -0.139091    0.507257
H       -4.036452   -2.193862    0.161305
C       -0.046559   -2.514891   -0.304194
H        0.821650   -3.140701   -0.432680
C       -1.367820   -2.765594   -0.183073
H       -1.839156   -3.738531   -0.183753
O        0.192392   -1.155457   -0.256573
P        0.515499    1.659271   -0.612136
C        0.532884    3.381906    0.070405
H        1.508774    3.808889   -0.176522
H       -0.230885    4.003484   -0.405956
H        0.407634    3.404026    1.156868
Ni       1.937722    0.093107   -0.050252
H        2.763341    1.273424    0.075354
C        3.757827   -0.584675    0.999634
C        3.363287   -1.510832    0.076646
H        3.429549   -0.639007    2.035171
H        4.540754    0.133877    0.782095
H        2.757212   -2.360166    0.381907
H        3.815080   -1.553856   -0.911942

31
Ni-N-c_186, G=-1052.353416 a.u., freq(imag)=i84.94
C        2.311697   -1.470512   -0.027944
C        1.219380   -0.601075   -0.003643
C        1.286438    0.785361   -0.009717
C        2.579914    1.327593   -0.043846
C        3.707859    0.489311   -0.069941
C        3.593791   -0.902186   -0.062425
H        2.720667    2.404512   -0.050604
H        4.694627    0.940485   -0.096513
H        4.480732   -1.527386   -0.082490
C       -0.404706    2.743867   -1.430835
H       -1.356296    3.283672   -1.422056
H        0.417444    3.466348   -1.412387
H       -0.343807    2.154697   -2.349783
C        0.409519   -2.672675    0.026500
H       -0.402269   -3.380614    0.053213
C       -0.340987    2.735317    1.496836
H        0.481792    3.455640    1.448503
H       -1.290706    3.277339    1.531468
H       -0.243605    2.140272    2.408864
O        0.031612   -1.320550    0.029743
C        1.750971   -2.806081   -0.007747
H        2.288847   -3.743963   -0.017149
P       -0.324811    1.632041    0.028729
Ni      -1.684666   -0.104791    0.052383
H       -2.615545    1.004118    0.108100
C       -3.636952   -0.992180   -0.568342
C       -3.043940   -1.758025    0.390506
H       -3.480080   -1.188119   -1.627194
H       -4.400789   -0.262338   -0.322247
H       -2.453728   -2.627001    0.116862
H       -3.305284   -1.652012    1.441388

25
Ni-N-c_187, G=-1068.085807 a.u., freq(imag)=i106.91
C        3.549863   -1.301500    0.049092
C        2.255661   -1.776830    0.012259
C        1.012983   -1.072316   -0.012899
C        4.054755    0.027785    0.068590
C        0.971250    0.340420   -0.002959
C        3.352322    1.208276    0.053978
C        1.941337    1.352867    0.018797
H        4.314345   -2.074538    0.063904
H        2.148852   -2.858332    0.000387
H        5.137634    0.112771    0.096614
H        3.923916    2.132307    0.070652
C       -0.092432    2.301918   -0.031241
H       -0.988049    2.900512   -0.059184
C        1.223096    2.601177   -0.000708
H        1.656229    3.591723    0.005695
O       -0.279166    0.932932   -0.029959
S       -0.436511   -1.994648   -0.061631
Ni      -1.940453   -0.379587   -0.067254
H       -2.826140   -1.508048   -0.183859
C       -3.964750    0.190804    0.557332
C       -3.416890    1.115192   -0.293439
H       -3.856060    0.276902    1.636265
H       -4.675276   -0.550998    0.208229
H       -2.942404    2.005832    0.109598
H       -3.666006    1.124465   -1.352235

23
Ni-N-c_188, G=-1029.622330 a.u., freq(imag)=i109.55
C       -0.761425    2.375831   -0.057015
C       -2.109167    2.278120   -0.026430
C       -2.444739    0.865928    0.009460
C       -1.224126    0.197067   -0.001756
C       -3.608070    0.078518    0.048317
C       -1.000367   -1.170477    0.015802
C       -2.181289   -1.929747    0.051974
C       -3.444954   -1.308044    0.069268
H       -4.596509    0.526749    0.060771
H       -0.062333    3.195349   -0.089754
H       -2.795313    3.114190   -0.029562
H       -4.328460   -1.940359    0.098923
O       -0.177277    1.108020   -0.041620
H       -2.114115   -3.013299    0.066774
S        0.665367   -1.753056   -0.013698
Ni       1.643476    0.340282   -0.068590
H        2.176968    1.723894   -0.197145
C        3.629286    0.357272    0.595770
C        3.446344   -0.621928   -0.366952
H        3.520390    0.121227    1.652171
H        4.132503    1.289023    0.367960
H        3.287650   -1.656639   -0.086277
H        3.725294   -0.438516   -1.401828

27
Ni-N-c_189, G=-1069.273162 a.u., freq(imag)=i104.69
C       -0.859556   -2.476738    0.431718
C       -2.199373   -2.367705    0.336199
C       -2.507118   -0.977350    0.053228
C       -1.276609   -0.324665    0.001220
C       -3.657792   -0.203647   -0.164392
C       -1.087643    1.022524   -0.249816
C       -2.242362    1.776993   -0.478473
C       -3.505742    1.159531   -0.425820
H       -4.645657   -0.651859   -0.137277
H       -0.173970   -3.285889    0.623852
H       -2.901761   -3.181615    0.452244
H       -4.387628    1.766305   -0.604056
O       -0.246495   -1.220714    0.231438
H       -2.165084    2.836389   -0.701735
S        0.596648    1.625992   -0.306528
C        0.766894    2.441048    1.338779
H        1.802461    2.779721    1.421300
H        0.102726    3.306382    1.369899
H        0.529236    1.746014    2.145378
Ni       1.598639   -0.554306    0.004677
H        2.078269   -1.903011    0.263006
C        3.517310   -0.797038   -0.887215
C        3.527561    0.231080    0.033814
H        3.298120   -0.607749   -1.936730
H        3.939735   -1.769062   -0.656749
H        3.422828    1.261697   -0.291701
H        3.910997    0.068871    1.039099

29
Ni-N-c_190, G=-760.730109 a.u., freq(imag)=i111.51
C        0.018740    2.763968    0.001625
C       -1.326451    2.913674    0.044733
C       -0.935081    0.680335   -0.007764
H       -1.931136    3.806798    0.080649
N       -1.886721    1.637890    0.044051
N        0.241666    1.391301   -0.027443
C       -3.333159    1.408601    0.094149
H       -3.551332    0.583736    0.773027
H       -3.817129    2.308954    0.475422
H       -3.723587    1.190600   -0.903585
H        0.805233    3.500625   -0.000535
C        1.466252    0.693848   -0.017356
C        2.706465    1.320617   -0.052811
N        1.319088   -0.646960    0.035052
C        3.846855    0.518448   -0.028537
H        2.786791    2.399843   -0.100279
C        2.430319   -1.412422    0.057718
C        3.709163   -0.867719    0.028678
H        4.830112    0.977268   -0.054608
H        2.265206   -2.480430    0.101332
H        4.572632   -1.522664    0.050435
Ni      -0.525833   -1.281938   -0.016916
H        0.017259   -2.649335    0.014049
C       -2.120311   -2.639955    0.511470
C       -2.423100   -1.958246   -0.640929
H       -2.433537   -2.267114    1.485068
H       -1.753720   -3.658737    0.490345
H       -3.070099   -1.092256   -0.631382
H       -2.229732   -2.405530   -1.613774

31
Ni-N-c_191, G=-836.941666 a.u., freq(imag)=i99.83
C        0.996029    2.206793    0.014058
C       -0.126054    2.997244    0.034265
C       -0.874166    0.838096   -0.004220
H       -0.230841    4.070601    0.056658
N       -1.227830    2.148327    0.027184
N        0.489607    0.904031   -0.007194
C       -2.607473    2.643268    0.032717
H       -2.610165    3.678960    0.374870
H       -3.032709    2.597109   -0.973430
H       -3.206696    2.045730    0.720677
C        1.286814   -0.221833   -0.005626
C        2.681033   -0.068676   -0.001482
N        0.618086   -1.386742   -0.005241
C        3.419191   -1.267174   -0.002906
C        1.351811   -2.515818   -0.005319
C        2.749748   -2.486772   -0.005943
H        4.504808   -1.233328   -0.000559
H        0.798249   -3.445771   -0.003364
H        3.298001   -3.422098   -0.006515
C        3.228742    1.275492    0.007458
H        4.307812    1.390463    0.009272
C        2.421667    2.372037    0.017453
H        2.835405    3.374164    0.028409
Ni      -1.339298   -1.145091   -0.034994
H       -1.426403   -2.611644   -0.055660
C       -3.331786   -1.666328    0.588428
C       -3.369751   -0.915168   -0.559842
H       -3.398083   -1.198591    1.569001
H       -3.444088   -2.743446    0.566966
H       -3.561618    0.149103   -0.530807
H       -3.447215   -1.394982   -1.533179

27
Ni-N-c_192, G=-722.207662 a.u., freq(imag)=i121.29
C        0.138106    2.767791    0.030257
C        1.632254    0.733487   -0.003655
C        2.952735    1.143313   -0.009598
C       -1.217508    2.890753    0.049238
C       -0.744476    0.667123   -0.011874
H       -1.846517    3.766941    0.078775
N       -1.738734    1.604562    0.027022
N        0.398660    1.413371   -0.004706
C       -3.167519    1.324966    0.038284
H       -3.406082    0.603003    0.822905
H       -3.706247    2.251937    0.245673
H       -3.499836    0.935505   -0.928848
C        2.797657   -1.114997    0.003862
H        2.973488   -2.181049    0.012219
C        3.705804   -0.066136   -0.004287
H        4.785046   -0.149406   -0.004410
H        0.919512    3.510552    0.045978
H        3.332558    2.156852   -0.016193
N        1.515704   -0.623486    0.005113
Ni      -0.242064   -1.307856   -0.042700
H        0.426249   -2.621129   -0.071894
C       -1.672939   -2.752860    0.548147
C       -2.148756   -2.024539   -0.518774
H       -1.901855   -2.460503    1.571184
H       -1.276746   -3.752619    0.425238
H       -2.839970   -1.207237   -0.373214
H       -2.063375   -2.407397   -1.533400

29
Ni-N-c_193, G=-798.413146 a.u., freq(imag)=i112.86
C        1.637467    1.749184    0.025622
C        1.230565   -0.618544   -0.005019
C        2.579403   -0.949120    0.003235
C        3.496791    0.151624    0.025879
C        3.045216    1.459142    0.037963
C        0.767338    2.828938    0.037486
C       -0.551925    0.947115   -0.000870
H        4.569126   -0.027416    0.034750
H        3.748507    2.284389    0.056901
H        0.953676    3.890741    0.060335
N       -0.528510    2.314338    0.024547
N        0.773946    0.659056    0.002732
C       -1.714057    3.160148   -0.001216
H       -1.438287    4.173629    0.297234
H       -2.150448    3.191320   -1.004775
H       -2.455895    2.779321    0.704080
C        1.204220   -2.758642   -0.031607
H        0.776912   -3.751789   -0.046532
C        2.542447   -2.391736   -0.014553
H        3.385401   -3.070343   -0.014115
N        0.372424   -1.640247   -0.025113
Ni      -1.442466   -0.969251   -0.052903
H       -1.799774   -2.390198   -0.133594
C       -3.454992   -1.145375    0.564513
C       -3.351963   -0.208240   -0.439259
H       -3.406484   -0.851911    1.611181
H       -3.829438   -2.143444    0.373844
H       -3.301165    0.848258   -0.214804
H       -3.571178   -0.472522   -1.471423

26
Ni-N-c_194, G=-705.020453 a.u., freq(imag)=i117.65
C        0.301595    1.491727    0.015977
C        0.254070    2.893242    0.060426
C       -1.106602    3.236587    0.049414
C       -1.821213    2.031837   -0.002548
N       -0.978800    0.971249   -0.021800
H        1.097892    3.570936    0.099112
H       -1.530612    4.232281    0.073870
H       -2.896822    1.907151   -0.028006
C        1.372267    0.547444    0.008747
C        2.745929    0.869956    0.035824
N        0.978587   -0.766257   -0.028860
C        3.689790   -0.139952    0.021874
H        3.039790    1.913583    0.066487
C        1.910775   -1.740820   -0.041424
C        3.271313   -1.479551   -0.018439
H        4.748627    0.103992    0.042130
H        1.529113   -2.753734   -0.070072
H        3.981495   -2.298837   -0.030673
Ni      -0.948901   -0.981761   -0.059813
H       -0.714918   -2.435118   -0.118756
C       -2.730978   -1.982330    0.562436
C       -3.011480   -1.061009   -0.417325
H       -2.778894   -1.710029    1.614743
H       -2.677879   -3.043051    0.351323
H       -3.358618   -0.068422   -0.165407
H       -3.121247   -1.367196   -1.455146

26
Ni-N-c_195, G=-725.249488 a.u., freq(imag)=i154.78
C        0.335067    2.934795    0.016761
C       -0.902052    3.487533   -0.014345
C       -1.850410    2.412251   -0.028570
C       -1.141978    1.247324   -0.005309
O        0.212712    1.555248    0.024964
H        1.343930    3.313140    0.038015
H       -1.125461    4.544815   -0.025817
H       -2.926636    2.508947   -0.054578
C       -1.423012   -0.172682    0.000361
C       -2.732918   -0.666354    0.021939
N       -0.338719   -1.000330   -0.006044
C       -2.940095   -2.039548    0.045967
H       -3.568979    0.024173    0.024668
C       -0.562197   -2.328077    0.028019
C       -1.832251   -2.889678    0.054303
H       -3.948369   -2.441056    0.063030
H        0.310853   -2.968472    0.037118
H       -1.944039   -3.967711    0.080669
Ni       1.429849    0.013830   -0.044019
H        2.549578    0.943607   -0.076683
C        3.285022   -0.878907    0.545502
C        2.694715   -1.538309   -0.515528
H        3.076780   -1.171502    1.573178
H        4.138112   -0.224224    0.406596
H        2.116289   -2.439314   -0.351229
H        3.032167   -1.359398   -1.534430

28
Ni-N-c_196, G=-801.436545 a.u., freq(imag)=i115.56
C        3.423731   -0.828355    0.040497
C        2.133454   -1.382895    0.006848
C        0.943295   -0.646030   -0.010502
C        3.778842    0.523874    0.060192
C        0.652189    0.701807   -0.004732
C        2.986220    1.685868    0.052118
C        1.593486    1.804573    0.022519
H        4.248010   -1.537116    0.051661
H        4.849272    0.708954    0.085063
H        3.539134    2.622716    0.071242
O       -0.139384   -1.492783   -0.043079
N       -0.627687    1.135626   -0.028766
C       -0.544467    2.510638   -0.019328
H       -1.442048    3.115570   -0.035696
C        0.365776   -2.798078   -0.047279
C        1.713550   -2.774173   -0.017696
H        2.361195   -3.639917   -0.013832
H       -0.379852   -3.576725   -0.072874
C        0.765013    2.960369    0.012485
H        1.091706    3.990902    0.026500
Ni      -1.892547   -0.410778   -0.069833
H       -2.639195   -1.661416   -0.158465
C       -3.866787   -0.132064    0.643553
C       -3.575111    0.720913   -0.405257
H       -3.689296    0.168657    1.674555
H       -4.491393   -1.007181    0.505534
H       -3.250283    1.738199   -0.218637
H       -3.912193    0.493342   -1.414244

24
Ni-N-c_197, G=-686.739156 a.u., freq(imag)=i127.68
C        1.982960   -2.003046   -0.051302
C        3.210232   -1.435893    0.015728
C        3.036389   -0.009392    0.062023
C        1.693541    0.242720    0.019980
O        1.029771   -0.988864   -0.051177
H        1.593362   -3.005241   -0.103964
H        4.150744   -1.969476    0.031248
H        3.815588    0.736236    0.121512
C        0.782035    1.344293    0.025352
C        0.971161    2.725644    0.071478
N       -0.572820    1.046074   -0.025305
C       -0.317717    3.298768    0.047717
H        1.920736    3.243631    0.117169
C       -1.225052    2.243734   -0.012988
H       -0.561734    4.353207    0.069828
H       -2.305424    2.302113   -0.051509
Ni      -0.936408   -0.859019   -0.084100
H       -0.993236   -2.331088   -0.193250
C       -2.793803   -1.552333    0.601561
C       -2.944833   -0.586340   -0.376958
H       -2.758184   -1.274657    1.653177
H       -2.965052   -2.602181    0.397711
H       -3.113861    0.448360   -0.111404
H       -3.161433   -0.868893   -1.404703

30
Ni-N-s_001, G=-777.902674 a.u., freq(imag)=i88.46
C        3.206710   -1.293973   -0.024983
C        2.122760   -2.118222   -0.049714
C        1.393179    0.054377    0.018285
N        2.746442    0.015413    0.015296
H        4.258924   -1.533174   -0.031879
H        2.044668   -3.192923   -0.083117
C       -0.955138   -2.754067    0.022001
C       -2.276956   -2.434527    0.059511
H       -0.450372   -3.706525    0.029710
H       -3.144926   -3.074343    0.099517
N       -0.312242   -1.532228   -0.029138
N        1.040614   -1.260550   -0.020069
N       -2.374574   -1.049014    0.039644
C       -1.153119   -0.458023   -0.018799
C        3.637968    1.178479    0.044639
H        4.305347    1.104852    0.906716
H        4.225591    1.214660   -0.876196
H        3.025900    2.074758    0.125757
C       -3.656100   -0.339330    0.070472
H       -3.592886    0.501796    0.761698
H       -3.924137    0.013666   -0.928816
H       -4.427380   -1.024856    0.424522
Ni      -0.074447    1.258654   -0.014427
H        0.963155    2.299280    0.031421
C       -1.664561    2.592724   -0.630361
C       -1.157131    3.102691    0.528640
H       -2.562338    1.989080   -0.639274
H       -1.307775    2.942979   -1.596666
H       -1.589201    2.849151    1.494953
H       -0.427394    3.903148    0.527338

32
Ni-N-s_002, G=-854.105449 a.u., freq(imag)=i79.93
C       -3.086719   -0.981901   -0.001084
C       -2.600787    0.310130    0.002050
C       -0.813310   -1.168560   -0.016519
N       -1.996670   -1.846397   -0.012430
H       -4.101669   -1.347851    0.004637
C       -0.735456    2.442845    0.018112
C        0.474661    3.102884    0.034984
H        0.696768    4.158399    0.058150
N       -0.340779    1.117392   -0.009097
N       -1.234319    0.107591   -0.009875
N        1.477709    2.139249    0.021996
C        0.981460    0.862650   -0.008444
C       -2.121718   -3.306640   -0.020189
H       -2.675094   -3.634003    0.863415
H       -2.644926   -3.628004   -0.924263
H       -1.118875   -3.730906   -0.005511
C        2.905039    2.470070    0.007809
H        3.036138    3.493746    0.361377
H        3.439822    1.795358    0.677473
H        3.306092    2.384773   -1.005786
C       -2.156316    2.708800    0.029829
H       -2.494941    3.738086    0.047214
C       -3.056928    1.681659    0.020231
H       -4.122059    1.880579    0.029131
Ni       1.115773   -1.239645   -0.035820
H        0.902133   -2.688259   -0.059821
C        3.217198   -1.317336   -0.529373
C        3.043049   -2.056307    0.605083
H        3.549433   -0.287576   -0.487207
H        3.223520   -1.789825   -1.509243
H        3.163736   -1.613202    1.591706
H        2.955653   -3.135863    0.572590

14
Ni-N-s_003, G=-1245.950080 a.u., freq(imag)=i133.49
C       -2.208334    1.016463    0.089508
H       -2.973985    1.781322    0.145068
C       -2.474409   -0.281264    0.056456
H       -3.478064   -0.689551    0.082764
Cl      -1.232423   -1.520507   -0.039469
Cl      -0.581285    1.667681    0.041230
Ni       0.745432   -0.340679   -0.076782
H        1.393215   -1.617490   -0.240318
C        2.523611    0.678475   -0.389117
C        2.808155   -0.304483    0.538771
H        2.297205    1.692613   -0.067320
H        2.775523    0.541893   -1.438953
H        2.714932   -0.117091    1.607110
H        3.337975   -1.209789    0.257892

20
Ni-N-s_004, G=-1399.569440 a.u., freq(imag)=i128.84
C       -2.539548    1.523998    0.053587
C       -1.401442    0.723501    0.007825
C       -1.512072   -0.664557   -0.009872
C       -2.759981   -1.280236    0.018344
C       -3.902761   -0.480232    0.065021
C       -3.793182    0.911218    0.082498
H       -2.444107    2.604390    0.066584
H       -2.834387   -2.362423    0.004161
H       -4.879073   -0.952968    0.087733
H       -4.683833    1.529767    0.118983
Cl      -0.070924   -1.705966   -0.073372
Cl       0.185176    1.517941   -0.032895
Ni       1.729976   -0.298539   -0.066221
H        2.535844   -1.488805   -0.181474
C        3.371797    0.939159   -0.339154
C        3.746064    0.011440    0.612702
H        3.006343    1.919313   -0.041639
H        3.674602    0.823613   -1.377890
H        3.593330    0.198558    1.674112
H        4.396428   -0.821673    0.364448

14
Ni-N-s_005, G=-525.209858 a.u., freq(imag)=i184.39
C       -2.173128    0.904167    0.110714
H       -2.877728    1.719169    0.192366
C       -2.409846   -0.392999    0.039818
H       -3.353893   -0.918070    0.048330
F       -1.313645   -1.233429   -0.064435
F       -0.852914    1.310524    0.075706
Ni       0.495977   -0.302751   -0.078137
H        1.245118   -1.518562   -0.255194
C        2.135835    0.864486   -0.309417
C        2.569718   -0.210950    0.450215
H        1.798877    1.782737    0.170345
H        2.364269    0.919065   -1.372276
H        2.512726   -0.196006    1.537090
H        3.186846   -0.993373    0.017736

20
Ni-N-s_006, G=-678.836890 a.u., freq(imag)=i172.15
C       -2.279379    1.509243    0.055745
C       -1.176963    0.681008    0.006359
C       -1.299481   -0.695511   -0.022408
C       -2.526697   -1.324374   -0.003561
C       -3.658595   -0.500380    0.047485
C       -3.536886    0.892042    0.076596
H       -2.160539    2.587093    0.076999
H       -2.594364   -2.406600   -0.027889
H       -4.642035   -0.957722    0.064056
H       -4.426436    1.511535    0.115868
F        0.119578    1.187829   -0.019259
F       -0.110036   -1.424452   -0.075485
Ni       1.573387   -0.313298   -0.071371
H        2.436970   -1.461076   -0.172438
C        3.101213    1.002595   -0.293978
C        3.609996   -0.001578    0.513524
H        2.660721    1.897296    0.143538
H        3.356831    1.045752   -1.351057
H        3.516897    0.041759    1.597029
H        4.312000   -0.734361    0.126403

22
Ni-N-s_007, G=-514.870384 a.u., freq(imag)=i97.58
N        0.290176    1.461157    0.013657
C       -0.909010    1.910825    0.084488
H       -1.138552    2.975300    0.162620
C       -1.998909    0.921845    0.059078
H       -3.041304    1.241555    0.099026
N       -1.662280   -0.314846   -0.008677
C        1.404770    2.402441    0.039632
H        2.072532    2.142961    0.867698
H        1.969410    2.311750   -0.894143
H        1.068222    3.437438    0.158012
C       -2.681175   -1.361731   -0.041604
H       -2.544247   -1.950942   -0.952933
H       -2.524280   -2.027662    0.811685
H       -3.691938   -0.942967   -0.011916
Ni       0.253217   -0.593130   -0.063728
H       -0.009454   -2.021679   -0.106828
C        2.313540   -0.831021   -0.495882
C        2.068173   -1.631816    0.587754
H        2.730710    0.162038   -0.371799
H        2.327214   -1.245326   -1.502147
H        2.193619   -1.261640    1.603804
H        1.918382   -2.700628    0.485651

28
Ni-N-s_008, G=-743.527123 a.u., freq(imag)=i142.51
C        2.267619    1.230857    0.024981
C        2.427623    2.613641    0.060126
C        1.289034    3.413967    0.056295
C        0.038464    2.800838    0.027088
C       -0.045888    1.407360   -0.004643
N        1.068879    0.627298   -0.013973
H        1.367576    4.496221    0.080914
H        3.138831    0.588678    0.030871
H        3.424051    3.040290    0.089726
H       -0.858748    3.407378    0.035271
C       -1.328934    0.673367   -0.010795
C       -2.581348    1.289329   -0.035051
N       -1.216083   -0.680579    0.017810
C       -3.733144    0.504605   -0.025207
H       -2.664876    2.368738   -0.063695
C       -2.331074   -1.436510    0.029677
C       -3.607282   -0.881854    0.009821
H       -4.711878    0.973446   -0.044378
H       -2.182919   -2.507681    0.056101
H       -4.475136   -1.531795    0.020872
Ni       0.594913   -1.344777   -0.037333
H        0.032405   -2.683613   -0.030382
C        2.501526   -2.081986   -0.518293
C        2.061978   -2.863032    0.521705
H        3.185132   -1.261605   -0.340633
H        2.415167   -2.425313   -1.547182
H        2.282799   -2.601186    1.554770
H        1.669024   -3.860318    0.361980

30
Ni-N-s_009, G=-819.747710 a.u., freq(imag)=i130.17
C        0.088751    3.471272    0.028112
C       -1.261284    3.183582    0.036759
C       -1.679444    1.833564    0.022818
C       -0.669810    0.843596   -0.002780
C        1.018592    2.416184   -0.000625
C       -3.056711    1.426959    0.035306
C       -1.035697   -0.540425   -0.007060
C       -2.397192   -0.918492    0.006184
C       -3.401622    0.107184    0.026068
C       -2.683887   -2.303052    0.000187
H       -3.716822   -2.639212    0.008940
C       -1.644272   -3.212528   -0.015821
C       -0.317154   -2.748855   -0.024255
H       -3.823251    2.195834    0.052706
H        0.448037    4.494339    0.041371
H       -2.001366    3.978515    0.055943
H        2.078872    2.638786   -0.007989
H       -4.446105   -0.189424    0.035198
H       -1.830245   -4.280821   -0.020279
H        0.516539   -3.439272   -0.032871
N       -0.016903   -1.447257   -0.020407
N        0.665397    1.131830   -0.019929
Ni       1.730030   -0.614381   -0.052438
H        2.279364   -1.957847   -0.084809
C        3.597379    0.260280   -0.451420
C        3.813491   -0.618839    0.580080
H        3.465122    1.317022   -0.255072
H        3.824257   -0.018044   -1.478451
H        3.739270   -0.298624    1.617593
H        4.259186   -1.593158    0.417023

28
Ni-N-s_010, G=-668.451361 a.u., freq(imag)=i120.04
C        2.623803    1.219477   -0.033719
C        1.270537    0.695590   -0.005158
C        3.677358    0.367735   -0.029500
C        1.079871   -0.797865    0.018391
C        2.265235   -1.637470    0.025739
C        3.496258   -1.072272   -0.002876
H        4.689084    0.760905   -0.050040
H        4.379514   -1.703541   -0.013995
N       -0.161037   -1.194538    0.029029
N        0.167725    1.390101    0.022616
H        2.791088    2.287999   -0.059158
H        2.165170   -2.714872    0.023586
C        0.139530    2.850943    0.023713
H       -0.425839    3.184108   -0.851917
H       -0.406771    3.182405    0.911521
H        1.127897    3.310960    0.013827
C       -0.507751   -2.607193    0.133444
H       -1.337749   -2.712034    0.837907
H       -0.843573   -2.974378   -0.843967
H        0.311188   -3.236944    0.483993
Ni      -1.444964    0.354680   -0.028574
H       -2.188211    1.607737   -0.000454
C       -3.156592   -0.772954   -0.580525
C       -3.557755   -0.006515    0.481239
H       -2.858356   -1.805057   -0.444511
H       -3.360598   -0.454604   -1.601128
H       -3.485536   -0.374432    1.503271
H       -4.128113    0.904908    0.345150

26
Ni-N-s_011, G=-742.229710 a.u., freq(imag)=i103.33
C       -2.267227   -1.253583    0.016781
C       -0.968540   -0.637130   -0.014136
C       -3.342623   -0.413356    0.056856
C       -0.800978    0.763821   -0.004487
C       -1.938412    1.650373    0.039803
C       -3.173944    1.072271    0.066968
C       -1.302359    2.978643    0.032581
H       -1.798992    3.938589    0.056385
C        0.040147    2.759832   -0.012188
H       -4.361809   -0.789072    0.082730
H       -4.083661    1.665566    0.096029
H        0.839622    3.487359   -0.031820
N        0.357868    1.354305   -0.038636
C       -0.585834   -2.784351   -0.045403
H        0.041939   -3.662991   -0.072196
N        0.023552   -1.481366   -0.049306
C       -1.942702   -2.691364   -0.006525
H       -2.642118   -3.515561    0.004359
Ni       1.687826   -0.442811   -0.070196
H        2.379868   -1.708728   -0.117338
C        3.388551    0.767871   -0.374819
C        3.739416   -0.138773    0.591255
H        3.024397    1.754163   -0.108426
H        3.662811    0.609503   -1.416077
H        3.601233    0.079062    1.648621
H        4.334688   -1.015289    0.358685

28
Ni-N-s_012, G=-781.214820 a.u., freq(imag)=i105.34
C       -3.365219   -0.911043    0.035971
C       -2.071561   -1.443485    0.003153
C       -0.864077   -0.667178   -0.013329
C       -3.764480    0.434233    0.057694
C       -0.666171    0.710328   -0.005171
C       -3.013179    1.619544    0.052444
C       -1.623311    1.781826    0.023033
H       -4.177883   -1.636457    0.045783
H       -4.841851    0.583936    0.082205
H       -3.598066    2.538414    0.073383
C        0.498997    2.542867   -0.017682
H        1.385818    3.165684   -0.036005
C       -0.816914    2.966025    0.014559
H       -1.167989    3.989331    0.028301
N        0.606745    1.168493   -0.028182
C       -1.614992   -2.803567   -0.020600
H       -2.232639   -3.691766   -0.017511
C       -0.234426   -2.759505   -0.048300
H        0.465296   -3.584521   -0.070667
N        0.230018   -1.461572   -0.044039
Ni       1.848101   -0.433962   -0.059975
H        2.537591   -1.722617   -0.132692
C        3.495199    0.818880   -0.360928
C        3.856963   -0.126735    0.568088
H        3.139091    1.794021   -0.053016
H        3.772788    0.710129   -1.406814
H        3.734613    0.057522    1.633259
H        4.478098   -0.974337    0.305031

30
Ni-N-s_013, G=-707.348157 a.u., freq(imag)=i126.50
C        3.555987    0.986283   -0.083992
C        2.237720    1.422949   -0.166729
C        1.000775    0.735065   -0.050433
C        4.065151   -0.289126    0.152861
C        0.856479   -0.743180   -0.017213
C        3.307526   -1.449479    0.305012
C        1.933017   -1.642727    0.214725
H        4.298166    1.773509   -0.211053
H        5.145341   -0.388418    0.221762
H        3.874569   -2.356552    0.511299
N       -0.402852   -1.160516   -0.180374
N       -0.165763    1.384576   -0.022671
C       -0.171922    2.843897   -0.002515
H        0.494976    3.237901    0.777281
H        0.147604    3.270764   -0.965743
H       -1.182734    3.191691    0.199644
H        2.141353    2.485606   -0.356317
H        1.629400   -2.671034    0.373533
C       -0.632307   -2.589735   -0.331635
H        0.106274   -3.050479   -1.000948
H       -0.594975   -3.130281    0.628241
H       -1.613157   -2.762241   -0.774476
Ni      -1.717652    0.301022   -0.104364
H       -2.479712    1.538853   -0.271355
C       -3.425306   -0.889967   -0.178815
C       -3.614452    0.070224    0.793961
H       -3.099698   -1.883891    0.098389
H       -3.868562   -0.778487   -1.165700
H       -3.344893   -0.128604    1.829465
H       -4.255397    0.929405    0.638133

30
Ni-N-s_014, G=-594.607818 a.u., freq(imag)=i96.85
C       -0.440036    1.982823    0.190880
H       -0.370164    3.063308    0.311144
C       -1.606482    1.353655    0.164124
H       -2.555242    1.879086    0.261477
N        0.808080    1.253785    0.049460
N       -1.669817   -0.087675   -0.002275
C        1.510935    1.768328   -1.165157
H        1.676451    2.850678   -1.086967
H        2.478281    1.274406   -1.267449
H        0.905243    1.562389   -2.049779
C       -2.412338   -0.401212   -1.266430
H       -2.486384   -1.483799   -1.374189
H       -3.418698    0.034907   -1.230634
H       -1.870773    0.013308   -2.118463
C        1.643214    1.509349    1.260474
H        2.600733    0.993847    1.161500
H        1.836894    2.583249    1.381030
H        1.122462    1.139459    2.146136
C       -2.404059   -0.678488    1.162905
H       -3.408331   -0.241870    1.235840
H       -2.483313   -1.756714    1.021855
H       -1.853478   -0.471204    2.082111
Ni       0.202637   -0.739676   -0.092027
H       -0.403715   -2.060081   -0.208233
C        2.153394   -1.455026   -0.500036
C        1.650764   -2.268405    0.482875
H        2.818091   -0.635865   -0.251411
H        2.126395   -1.761590   -1.543712
H        1.819758   -2.049875    1.535691
H        1.251772   -3.251617    0.262713

36
Ni-N-s_015, G=-748.214591 a.u., freq(imag)=i104.45
C        2.649407    1.123391    0.049941
C        1.352311    0.598086    0.005335
C        1.160306   -0.783503    0.018032
C        2.269767   -1.636009    0.079937
C        3.558452   -1.111627    0.128138
C        3.748908    0.271783    0.111732
H        2.807576    2.196697    0.036646
H        2.133911   -2.712520    0.090242
H        4.410847   -1.781679    0.177082
H        4.750639    0.687952    0.147030
C       -0.483709   -2.149685    1.162839
H       -1.512469   -2.513472    1.134698
H        0.184821   -3.016525    1.208241
H       -0.339420   -1.545267    2.060923
C        0.146268    2.398286    1.122238
H       -0.740151    3.029197    1.058037
H        0.105887    1.807178    2.039022
H        1.040906    3.029651    1.142832
N       -0.212308   -1.312697   -0.044089
N        0.173103    1.476296   -0.060813
C        0.201473    2.282754   -1.325726
H       -0.686310    2.914425   -1.363201
H        1.098468    2.910469   -1.362810
H        0.204105    1.608400   -2.184218
C       -0.371387   -2.130602   -1.285804
H        0.326849   -2.974750   -1.296951
H       -1.387735   -2.521617   -1.342001
H       -0.179490   -1.502166   -2.157965
Ni      -1.454564    0.347040   -0.054194
H       -2.173187    1.614940   -0.085512
C       -3.236372   -0.761089   -0.350845
C       -3.510103    0.124503    0.660625
H       -2.981938   -1.789993   -0.126973
H       -3.537216   -0.545363   -1.374044
H       -3.364302   -0.150816    1.703577
H       -4.071466    1.035225    0.488436

14
Ni-N-s_016, G=-476.008306 a.u., freq(imag)=i99.75
C       -2.326829   -0.447865    0.027574
H       -3.349247   -0.842245    0.043258
C       -2.010007    1.042160    0.124993
H       -2.793083    1.803492    0.225406
O       -1.355191   -1.193031   -0.065178
O       -0.820700    1.331198    0.088585
Ni       0.406920   -0.339010   -0.078278
H        1.074752   -1.608570   -0.221159
C        2.119272    0.790840   -0.418420
C        2.472515   -0.127475    0.543012
H        1.764468    1.782056   -0.145122
H        2.383809    0.630215   -1.462122
H        2.350240    0.087440    1.603502
H        3.052731   -1.011418    0.297809

20
Ni-N-s_017, G=-629.616494 a.u., freq(imag)=i97.52
C       -2.213550    1.580572    0.064811
C       -1.032274    0.754369    0.007058
C       -1.189235   -0.774182   -0.027551
C       -2.506904   -1.355286   -0.011048
C       -3.565631   -0.505654    0.038909
C       -3.419202    0.955661    0.076345
H       -2.103311    2.659312    0.091808
H       -2.609847   -2.434814   -0.037267
H       -4.575768   -0.904379    0.053669
H       -4.330749    1.544961    0.114695
O        0.140674    1.162024   -0.018657
O       -0.122726   -1.417215   -0.064935
Ni       1.494156   -0.360691   -0.067795
H        2.302982   -1.558413   -0.114163
C        3.071828    0.961086   -0.407347
C        3.498295    0.126393    0.597329
H        2.589148    1.909096   -0.184930
H        3.384862    0.794766   -1.436472
H        3.316733    0.362820    1.644446
H        4.186041   -0.690228    0.404154

22
Ni-N-s_018, G=-668.569465 a.u., freq(imag)=i98.39
C       -3.423463   -1.065142    0.012341
C       -2.106221   -1.512759   -0.017567
C       -0.897051   -0.787366   -0.023395
C       -3.925824    0.237295    0.043293
C       -0.755805    0.681588    0.005387
C       -3.188741    1.423521    0.051289
C       -1.811274    1.618257    0.032399
H       -4.172246   -1.855403    0.010799
H       -5.007867    0.339061    0.062545
H       -3.777221    2.339187    0.075345
H       -1.952098   -2.588939   -0.039477
H       -1.460571    2.647602    0.043054
O        0.217290   -1.439044   -0.056165
O        0.461753    1.100856    0.004465
Ni       1.738999   -0.344713   -0.053336
H        2.576308   -1.551979   -0.107663
C        3.211789    1.093346   -0.278849
C        3.781963    0.059658    0.427319
H        2.732948    1.928134    0.221211
H        3.393305    1.203813   -1.345435
H        3.756513    0.036263    1.514077
H        4.474368   -0.630664   -0.040762

22
Ni-N-s_019, G=-555.762835 a.u., freq(imag)=i116.19
C       -2.098777    0.467488    0.403003
H       -3.150352    0.413485    0.656547
C       -1.359273    1.570179    0.442047
H       -1.727491    2.548522    0.726322
O       -1.468006   -0.730681    0.095295
C        0.556365    2.653279   -0.466986
H        0.368494    3.515087    0.178573
H        1.627573    2.492386   -0.563224
H        0.102039    2.799249   -1.450164
C       -2.315778   -1.769955   -0.477590
H       -3.191513   -1.893858    0.163843
H       -2.609802   -1.485484   -1.490514
H       -1.720166   -2.679653   -0.485484
O       -0.001428    1.465310    0.161738
Ni       0.477421   -0.529505   -0.060538
H        0.586841   -1.942957   -0.323262
C        2.505895   -0.236809   -0.262667
C        2.357438   -1.302569    0.601969
H        2.646469    0.763762    0.135724
H        2.769640   -0.397250   -1.305838
H        2.280812   -1.149407    1.676916
H        2.529918   -2.324456    0.280704

24
Ni-N-s_020, G=-706.972206 a.u., freq(imag)=i134.63
C       -1.717411   -0.037710    0.025956
C       -2.991045   -0.517111    0.068186
C       -2.907770   -1.949406    0.010957
C       -1.599542   -2.284150   -0.062974
O       -0.834471   -1.117766   -0.055692
H       -3.892764    0.075099    0.131795
H       -3.738018   -2.641295    0.023500
H       -1.041928   -3.203863   -0.124530
C       -1.075363    1.244074    0.034799
C       -1.474134    2.545576    0.081565
O        0.320093    1.193350   -0.028852
C       -0.287629    3.349707    0.043999
H       -2.494305    2.898182    0.134044
C        0.771011    2.509638   -0.023608
H       -0.240331    4.429334    0.062924
H        1.837712    2.647176   -0.078948
Ni       1.087786   -0.729327   -0.081576
H        1.380962   -2.135972   -0.197529
C        3.057536   -0.199003   -0.341175
C        3.072224   -1.233160    0.572714
H        3.079265    0.830907    0.002809
H        3.303203   -0.373692   -1.386627
H        3.005826   -1.042928    1.642352
H        3.370144   -2.237182    0.288173

26
Ni-N-s_021, G=-783.177368 a.u., freq(imag)=i168.10
C       -0.574245   -2.787939   -0.043468
C       -1.919990   -2.659450   -0.011626
C       -2.244194   -1.239923    0.017678
C       -1.003467   -0.623243    0.002485
C       -3.391347   -0.405576    0.047710
C       -0.860905    0.731827    0.011171
C       -1.962189    1.576111    0.035328
C       -3.251320    0.983492    0.056356
C       -1.367429    2.903287    0.023257
H       -1.884434    3.853197    0.034850
C       -0.022323    2.756247   -0.008024
H       -4.384185   -0.842480    0.061292
H        0.109434   -3.620563   -0.072475
H       -2.615084   -3.488165   -0.010031
H       -4.137964    1.608274    0.076652
H        0.803705    3.448899   -0.029168
O        0.042433   -1.510025   -0.034541
O        0.338811    1.389423   -0.014766
Ni       1.728998   -0.392065   -0.069131
H        2.507168   -1.599033   -0.172395
C        3.356124    0.833056   -0.293003
C        3.804082   -0.212782    0.490742
H        2.999379    1.750125    0.168799
H        3.589391    0.872497   -1.355226
H        3.738681   -0.175500    1.576258
H        4.435223   -0.995252    0.079930

28
Ni-N-s_022, G=-709.377160 a.u., freq(imag)=i120.39
C        2.212990   -1.581758    0.214553
C        1.124208   -0.750805   -0.015539
C        1.286355    0.639108   -0.049287
C        2.536620    1.210392    0.150331
C        3.634391    0.372618    0.379985
C        3.474978   -1.009568    0.411451
H        2.092776   -2.658353    0.248596
H        2.671046    2.285034    0.130227
H        4.612629    0.814602    0.536842
H        4.327402   -1.655142    0.594318
O       -0.184153   -1.204449   -0.216878
O        0.114867    1.363019   -0.292651
C        0.228873    2.790906   -0.534227
H       -0.762802    3.125632   -0.826436
H        0.549150    3.293936    0.381388
H        0.942014    2.958663   -1.344255
C       -0.334904   -2.546298   -0.745557
H       -1.347326   -2.616763   -1.137775
H        0.385432   -2.699370   -1.552233
H       -0.184768   -3.280240    0.050164
Ni      -1.523149    0.323468   -0.045608
H       -2.305422    1.535152   -0.053908
C       -3.199515   -0.862913    0.097287
C       -3.341545    0.117444    1.059153
H       -2.790606   -1.831595    0.369390
H       -3.739929   -0.799781   -0.844944
H       -2.961926   -0.025455    2.069183
H       -4.019924    0.953256    0.923790

24
Ni-N-s_023, G=-1164.203113 a.u., freq(imag)=i64.72
C       -2.961849    1.495134    0.041944
C       -1.542937    1.157834    0.024220
C       -1.964647   -0.297489    0.012420
C       -3.345213    0.166723    0.031578
H       -4.301787   -0.342008    0.034767
H       -3.503591    2.433532    0.056242
P       -0.795481   -1.495649   -0.008832
P        0.082892    1.562534    0.013740
C       -1.430911   -3.216793   -0.041163
H       -1.091112   -3.714573   -0.954431
H       -1.041247   -3.766130    0.821089
H       -2.523319   -3.217820   -0.010169
C        0.354321    3.388533    0.016598
H        0.943379    3.674478    0.893675
H        0.904517    3.683317   -0.882668
H       -0.600669    3.919575    0.039703
Ni       1.199934   -0.543332   -0.046263
H        1.565907   -1.957997   -0.142362
C        3.181790    0.199964   -0.520505
C        3.282370   -0.542104    0.624219
H        3.097715    1.281395   -0.483888
H        3.383767   -0.241464   -1.493983
H        3.209049   -0.077395    1.605561
H        3.610530   -1.575709    0.602365

30
Ni-N-s_024, G=-1167.886347 a.u., freq(imag)=i31.48
C        0.041734   -2.264844   -0.000196
H       -0.243120   -3.317615   -0.000295
C        1.330804   -1.899694   -0.000188
H        2.130175   -2.641925   -0.000281
P       -1.267176   -0.979855   -0.000019
P        1.766982   -0.117353   -0.000005
C        2.861221    0.111494   -1.459563
H        3.244471    1.135838   -1.460260
H        3.702030   -0.589186   -1.426421
H        2.295438   -0.049810   -2.381183
C        2.861202    0.111204    1.459615
H        3.702015   -0.589464    1.426340
H        3.244446    1.135549    1.460528
H        2.295409   -0.050294    2.381195
C       -2.326185   -1.415739   -1.448884
H       -2.665379   -2.455268   -1.392611
H       -3.205851   -0.763946   -1.466945
H       -1.768258   -1.271102   -2.378366
C       -2.326018   -1.416010    1.448888
H       -3.205697   -0.764240    1.467164
H       -2.665196   -2.455536    1.392468
H       -1.767992   -1.271525    2.378334
Ni      -0.097918    1.016591    0.000074
H        0.952993    2.077613    0.000108
C       -1.578655    2.517805   -0.680288
C       -1.578807    2.517472    0.680343
H       -2.315994    1.955240   -1.247223
H       -0.940018    3.192517   -1.243113
H       -2.316292    1.954658    1.246841
H       -0.940322    3.191940    1.243639

36
Ni-N-s_025, G=-1321.497682 a.u., freq(imag)=i39.62
C       -2.940918    0.978583    0.000155
C       -1.620301    0.505264    0.000037
C       -1.374814   -0.882592    0.000108
C       -2.457735   -1.774093    0.000302
C       -3.766854   -1.294500    0.000429
C       -4.008730    0.082210    0.000351
H       -3.144210    2.046179    0.000103
H       -2.286044   -2.847169    0.000353
H       -4.598365   -1.992734    0.000588
H       -5.028170    0.455903    0.000449
C        0.510983   -2.589082   -1.449932
H        1.506783   -3.044181   -1.465639
H       -0.234832   -3.388940   -1.403570
H        0.371080   -2.027360   -2.377914
C       -0.396279    2.743113   -1.460379
H        0.388862    3.504227   -1.455858
H       -0.311189    2.158764   -2.380680
H       -1.375404    3.232070   -1.438512
C       -0.396333    2.743356    1.459926
H        0.388674    3.504606    1.455195
H       -1.375546    3.232134    1.438058
H       -0.311054    2.159191    2.380326
C        0.511325   -2.590118    1.448736
H       -0.234307   -3.390116    1.401859
H        1.507228   -3.045002    1.464013
H        0.371381   -2.029110    2.377144
P        0.374787   -1.453133   -0.000171
P       -0.175590    1.646879   -0.000132
Ni       1.651222    0.460766    0.000067
H        2.158214    1.867382    0.000090
C        3.646054   -0.228416    0.680699
C        3.646053   -0.228647   -0.679670
H        3.461109   -1.137135    1.247629
H        3.973862    0.640637    1.243741
H        3.461162   -1.137619   -1.246218
H        3.973889    0.640168   -1.243068

14
Ni-N-s_026, G=-1121.953186 a.u., freq(imag)=i44.78
C       -2.038444    1.161867    0.122065
C       -2.402249   -0.243119    0.105552
S       -0.492597    1.703761   -0.024271
S       -1.315309   -1.476080   -0.039936
H       -2.843042    1.889087    0.233771
H       -3.458146   -0.501019    0.194884
Ni       0.647132   -0.411520   -0.092015
H        1.178526   -1.770136   -0.082592
C        2.613409    0.408356   -0.522149
C        2.669194   -0.076255    0.754842
H        2.420139    1.459671   -0.720653
H        2.935804   -0.200480   -1.364758
H        2.462130    0.563514    1.611353
H        3.059920   -1.066058    0.969877

20
Ni-N-s_027, G=-1275.557637 a.u., freq(imag)=i10.61
C       -1.429880   -0.701859   -0.000017
C       -1.279699    0.783276   -0.000039
C       -2.467482    1.587137    0.000036
C       -3.697966    0.996441    0.000099
C       -3.840084   -0.440404    0.000101
C       -2.748597   -1.260966    0.000046
H       -2.359839    2.666369    0.000034
H       -4.593444    1.610324    0.000148
H       -4.838209   -0.867556    0.000153
H       -2.855487   -2.340585    0.000057
S       -0.099306   -1.730944   -0.000080
S        0.230479    1.506158   -0.000183
Ni       1.658078   -0.385086    0.000003
H        2.402621   -1.646063    0.000261
C        3.515281    0.564890   -0.682350
C        3.515178    0.565083    0.682614
H        3.149436    1.419117   -1.248728
H        4.010211   -0.222010   -1.245050
H        3.149252    1.419463    1.248704
H        4.010015   -0.221667    1.245604

22
Ni-N-s_028, G=-1314.510523 a.u., freq(imag)=i90.06
C       -3.737125   -1.042792    0.024319
C       -2.405035   -1.453082   -0.004639
C       -1.193992   -0.730892   -0.013627
C       -4.259090    0.249060    0.047543
C       -1.071451    0.720917    0.005345
C       -3.532139    1.439205    0.045134
C       -2.152179    1.629730    0.023387
H       -4.465103   -1.851359    0.027667
H       -5.342568    0.338376    0.067241
H       -4.119387    2.355019    0.061960
H       -2.265363   -2.531757   -0.021598
H       -1.839584    2.671130    0.024205
S        0.235693   -1.716012   -0.049582
S        0.501581    1.435209    0.003832
Ni       1.920072   -0.326793   -0.057027
H        2.673881   -1.594176   -0.167359
C        3.523736    1.025091   -0.384341
C        3.914178    0.120665    0.574304
H        3.138571    2.001744   -0.110526
H        3.801912    0.888771   -1.426522
H        3.776137    0.332487    1.632170
H        4.561691   -0.714602    0.336987

22
Ni-N-s_029, G=-1201.746559 a.u., freq(imag)=i70.77
C        1.213647    1.907417   -0.391114
C        2.126507    0.934339   -0.364232
S       -0.536449    1.578809   -0.454575
S        1.678220   -0.793874   -0.405683
C       -1.123196    2.517004    1.015008
H       -0.848756    3.566593    0.889195
H       -2.212188    2.438164    1.030385
H       -0.697553    2.112807    1.934086
C        2.523330   -1.438741    1.095293
H        2.150738   -0.949331    1.995207
H        2.312858   -2.509486    1.127217
H        3.597423   -1.279119    0.978713
H        1.502957    2.953592   -0.457105
H        3.191846    1.147203   -0.417393
Ni      -0.531371   -0.750775   -0.047474
H       -0.308080   -2.168243    0.214719
C       -2.587961   -0.843663    0.513123
C       -2.425658   -1.689992   -0.553460
H       -2.975964    0.160087    0.369168
H       -2.569294   -1.221027    1.533310
H       -2.589346   -1.347391   -1.573645
H       -2.304599   -2.759311   -0.418156

28
Ni-N-s_030, G=-1355.359632 a.u., freq(imag)=i71.91
C        1.371224   -0.797279   -0.169008
C        1.540931    0.594925   -0.197126
C        2.828660    1.142997   -0.201651
C        3.940687    0.303882   -0.140004
C        3.773430   -1.082586   -0.110588
C        2.493348   -1.634340   -0.142714
H        2.962746    2.219023   -0.261858
H        4.937172    0.734113   -0.136339
H        4.639203   -1.736620   -0.083965
H        2.364957   -2.712503   -0.155240
S       -0.267500   -1.536113   -0.249921
S        0.123640    1.701256   -0.348049
C       -0.469977   -2.187818    1.459832
H       -0.395839   -1.387057    2.197369
H       -1.455281   -2.658267    1.507030
H        0.293868   -2.945760    1.643187
C        0.146851    2.589306    1.264706
H        1.079955    3.150847    1.336991
H       -0.698343    3.280157    1.246714
H        0.051775    1.892898    2.098328
Ni      -1.643635    0.351758   -0.259311
H       -2.348470    1.635529   -0.267498
C       -3.380036   -0.813868   -0.747533
C       -3.680473   -0.107874    0.386764
H       -3.062541   -1.851455   -0.703253
H       -3.648400   -0.432420   -1.730608
H       -3.542250   -0.542217    1.375176
H       -4.242858    0.818173    0.346131

14
Ni-N-t_031, G=-885.583805 a.u., freq(imag)=i142.91
C       -2.426783    0.213504    0.064995
H       -3.494427    0.037768    0.094620
C       -1.862782    1.408688    0.100424
H       -2.349795    2.372754    0.160753
F       -0.487677    1.517367    0.055293
Cl      -1.445227   -1.240911   -0.040642
Ni       0.636504   -0.250677   -0.065320
H        1.260924   -1.543172   -0.189252
C        2.385648    0.773901   -0.331780
C        2.741341   -0.311391    0.445226
H        2.127801    1.725778    0.130295
H        2.594648    0.784115   -1.399972
H        2.700913   -0.268123    1.531890
H        3.271228   -1.159192    0.020714

14
Ni-N-t_032, G=-823.852447 a.u., freq(imag)=i23.94
C       -2.345888    0.177633   -0.000343
H       -3.427673    0.065886   -0.000647
C       -1.845444    1.407125   -0.000331
H       -2.313101    2.379854   -0.000529
F       -0.439569    1.535084    0.000082
S       -1.388689   -1.300328    0.000207
Ni       0.548638   -0.263620    0.000145
H        1.029920   -1.633797   -0.000145
C        2.300610    0.894410    0.000597
C        2.736290   -0.403108   -0.000918
H        2.215029    1.457450    0.927093
H        2.213982    1.459267   -0.924694
H        3.011503   -0.908002    0.919952
H        3.010211   -0.906170   -0.923179

18
Ni-N-t_033, G=-863.488277 a.u., freq(imag)=i80.00
C       -2.074381    0.959660   -0.048353
H       -3.149132    1.111765   -0.073588
C       -1.260224    1.955689    0.266345
H       -1.496732    2.978244    0.529978
F        0.107724    1.741252    0.276311
S       -1.439023   -0.622384   -0.580384
C       -2.062266   -1.748281    0.738430
H       -1.684499   -2.742309    0.489643
H       -1.706080   -1.436762    1.720359
H       -3.153445   -1.751160    0.698214
Ni       0.726970   -0.213927   -0.166108
H        0.952564   -1.601692   -0.490551
C        2.723746    0.433004   -0.070617
C        2.768984   -0.846948    0.414901
H        2.619701    1.281606    0.602816
H        2.997932    0.650640   -1.101322
H        2.648396   -1.056228    1.475644
H        3.095817   -1.676018   -0.205049

18
Ni-N-t_034, G=-495.448840 a.u., freq(imag)=i86.49
C       -2.101877    0.599810    0.063215
H       -3.191383    0.633782    0.096094
C       -1.275489    1.834155    0.105950
H       -1.741229    2.823431    0.189555
N       -1.432173   -0.495836   -0.010066
O       -0.051149    1.716487    0.048405
C       -2.119033   -1.783701   -0.059754
H       -1.810567   -2.299800   -0.974260
H       -1.779393   -2.386162    0.788309
H       -3.206279   -1.668157   -0.034662
Ni       0.487056   -0.246751   -0.055211
H        0.697469   -1.677275   -0.121356
C        2.486138    0.319978   -0.438875
C        2.569107   -0.659666    0.513911
H        2.449274    1.370839   -0.164904
H        2.648219    0.088939   -1.490248
H        2.547140   -0.419919    1.575626
H        2.830487   -1.681147    0.258290

22
Ni-N-t_035, G=-801.463311 a.u., freq(imag)=i89.35
C       -1.831074    1.389351    0.064951
H       -2.754364    1.959608    0.109849
C       -0.549781    2.088710    0.078261
H       -0.555674    3.178780    0.155732
N        0.571422    1.448851    0.005260
C       -3.259582   -1.195013   -0.029544
H       -3.311452   -1.804639   -0.937936
H       -3.295804   -1.867126    0.834385
H       -4.107124   -0.505680    0.002077
C        1.806677    2.229224    0.037913
H        2.437889    1.880217    0.862071
H        2.354495    2.085646   -0.899490
H        1.611723    3.298498    0.171536
P       -1.682971   -0.274600   -0.012329
Ni       0.461795   -0.610778   -0.060006
H        0.077736   -2.023099   -0.074647
C        2.546430   -1.000300   -0.508297
C        2.268367   -1.758481    0.592550
H        3.017035   -0.028607   -0.414265
H        2.495667   -1.428540   -1.507797
H        2.432603   -1.374803    1.598064
H        2.025397   -2.812372    0.513699

18
Ni-N-t_036, G=-818.412104 a.u., freq(imag)=i81.75
C       -1.737995    1.537011    0.103275
H       -2.485298    2.324866    0.193400
C       -2.202228    0.152694    0.065735
H       -3.274020   -0.049751    0.105935
N       -1.346933   -0.810634   -0.013488
C       -1.835842   -2.189630   -0.060307
H       -1.452946   -2.660578   -0.971015
H       -1.419535   -2.735015    0.792082
H       -2.928622   -2.234959   -0.041480
S       -0.146855    1.914199    0.010711
Ni       0.545948   -0.391341   -0.061716
H        0.814922   -1.820625   -0.085868
C        2.578847    0.115418   -0.522900
C        2.609228   -0.597373    0.645346
H        2.602620    1.201244   -0.520835
H        2.747556   -0.374911   -1.479816
H        2.571568   -0.097725    1.612128
H        2.843371   -1.656459    0.659661

18
Ni-N-t_037, G=-880.627242 a.u., freq(imag)=i81.81
C        1.953872   -1.383946    0.082321
H        2.655613   -2.199558    0.039123
C        2.171123   -0.050584    0.019000
H        3.215945    0.271350    0.032655
N        1.222911    0.908949   -0.085962
C        1.666710    2.295259   -0.016396
H        1.134301    2.906407   -0.752594
H        1.492084    2.740878    0.974309
H        2.742127    2.372925   -0.231116
Cl       0.239294   -1.872046    0.042832
Ni      -0.568935    0.354205   -0.040289
H       -0.895811    1.766094    0.023395
C       -2.503818   -0.456321   -0.266740
C       -2.657876    0.779612    0.312970
H       -2.483960   -1.354249    0.343753
H       -2.647255   -0.596537   -1.335278
H       -2.720386    0.894538    1.391597
H       -2.970913    1.638426   -0.271109

18
Ni-N-t_038, G=-520.255301 a.u., freq(imag)=i52.86
C       -1.489537    1.772233    0.040042
H       -1.869779    2.776371   -0.029088
C       -2.056601    0.555205   -0.029509
H       -3.146630    0.493587   -0.019699
N       -1.335980   -0.594486   -0.135429
C       -2.031267   -1.852212    0.068848
H       -1.552314   -2.644376   -0.514852
H       -2.043038   -2.176237    1.122477
H       -3.077370   -1.774328   -0.264380
F       -0.060873    1.731209    0.022466
Ni       0.489628   -0.248906   -0.006548
H        0.675949   -1.686780    0.095508
C        2.437726    0.532667    0.032252
C        2.597038   -0.824050   -0.023671
H        2.479898    1.067116    0.978051
H        2.450204    1.139456   -0.869881
H        2.785444   -1.408445    0.871270
H        2.743630   -1.339532   -0.968034

26
Ni-N-t_039, G=-554.928273 a.u., freq(imag)=i123.29
C       -0.522672    1.987910    0.104532
H       -0.539451    3.079726    0.173935
C       -1.692576    1.306678    0.086805
H       -2.687055    1.738683    0.124078
N        0.676008    1.358154    0.040181
N       -1.580745   -0.147853   -0.006924
C        1.864878    2.182235    0.061859
H        2.458919    2.096909   -0.862582
H        1.608032    3.245484    0.177181
H        2.534595    1.928980    0.900275
C       -2.269774   -0.636532   -1.231395
H       -2.211283   -1.725903   -1.290309
H       -3.325269   -0.327677   -1.213433
H       -1.787690   -0.196722   -2.106255
C       -2.184832   -0.787390    1.191835
H       -3.244203   -0.503024    1.275761
H       -2.105040   -1.875218    1.117989
H       -1.655505   -0.440365    2.081028
Ni       0.382028   -0.551503   -0.079356
H       -0.052416   -1.964074   -0.228803
C        2.409266   -0.912009   -0.414310
C        1.965308   -1.864331    0.476882
H        2.909156   -0.018091   -0.069161
H        2.505675   -1.145593   -1.472409
H        2.033993   -1.695824    1.549759
H        1.776325   -2.886681    0.174875

22
Ni-N-t_040, G=-535.511846 a.u., freq(imag)=i63.56
C       -1.328320    1.673245    0.386322
H       -1.663923    2.671005    0.631730
C       -2.052927    0.556204    0.175845
H       -3.138006    0.594040    0.291639
N       -1.469515   -0.618087   -0.196863
C       -2.301758   -1.806588   -0.205297
H       -1.909190   -2.535679   -0.921190
H       -2.362148   -2.306427    0.776904
H       -3.330179   -1.559640   -0.511583
O        0.082976    1.493826    0.299062
C        0.716110    2.528776   -0.465808
H        0.479938    3.500931   -0.016838
H        1.793652    2.366880   -0.422116
H        0.368395    2.513197   -1.505029
Ni       0.387700   -0.504340   -0.019889
H        0.395401   -1.967781   -0.081744
C        2.435033   -0.222991    0.025638
C        2.234436   -1.576396    0.210360
H        2.571941    0.436345    0.878424
H        2.732273    0.161570   -0.947514
H        2.211599   -2.009859    1.206068
H        2.402017   -2.280546   -0.598673

26
Ni-N-t_041, G=-841.568437 a.u., freq(imag)=i91.38
C        0.866638   -2.080567    0.061648
H        1.434403   -3.016572    0.106437
C       -0.509489   -2.141997    0.088334
H       -1.037114   -3.088790    0.125538
N        1.596864   -0.952447   -0.022051
C        3.048658   -1.080236   -0.032436
H        3.499767   -0.575116    0.831100
H        3.349369   -2.137798   -0.002633
H        3.479772   -0.631793   -0.935643
C       -2.333458   -0.286239    1.501327
H       -2.821581    0.694919    1.462026
H       -3.108000   -1.058308    1.573527
H       -1.709912   -0.331911    2.398908
C       -2.520389   -0.533470   -1.353468
H       -3.259105   -1.330419   -1.210595
H       -3.048166    0.426504   -1.390269
H       -2.014197   -0.691978   -2.309937
P       -1.260628   -0.549940    0.008492
Ni       0.704302    0.718217   -0.072628
H        2.058754    1.320657   -0.098698
C       -0.355805    2.477175   -0.581965
C        0.361912    2.709573    0.568712
H       -1.417768    2.262738   -0.548043
H        0.046037    2.753707   -1.554013
H       -0.099374    2.592447    1.547361
H        1.309613    3.232433    0.552576

22
Ni-N-t_042, G=-858.513151 a.u., freq(imag)=i107.08
C        1.689126    1.440656   -0.491607
H        2.306844    2.278082   -0.787446
C        2.173572    0.193377   -0.204045
H        3.258691    0.047442   -0.217602
N        1.419655   -0.882371    0.087440
C        2.097892   -2.123283    0.433671
H        1.891438   -2.421965    1.469972
H        1.772101   -2.945373   -0.215706
H        3.187003   -2.018073    0.326343
S       -0.057872    1.597036   -0.533344
C       -0.468413    2.470737    1.045068
H       -0.059710    3.482862    0.999244
H       -1.557032    2.526458    1.138971
H       -0.041030    1.932884    1.893315
Ni      -0.449759   -0.663975    0.023082
H       -0.506392   -2.067951    0.422559
C       -2.514799   -0.224352    0.149467
C       -2.374177   -1.456291   -0.446057
H       -2.655676    0.667061   -0.452593
H       -2.756514   -0.142616    1.206935
H       -2.319482   -1.554677   -1.527895
H       -2.557839   -2.373877    0.100071

22
Ni-N-t_043, G=-920.284190 a.u., freq(imag)=i96.92
C       -1.497389    1.800881    0.134169
H       -2.029821    2.739810    0.214180
C       -2.053711    0.599180    0.098883
H       -3.138271    0.510659    0.153130
N       -1.316879   -0.648801   -0.015869
C       -1.760375   -1.330219   -1.282996
H       -1.270727   -2.301813   -1.351723
H       -2.848278   -1.468011   -1.273687
H       -1.479594   -0.716377   -2.140590
C       -1.677188   -1.507561    1.165794
H       -1.184686   -2.474657    1.062571
H       -1.340773   -1.020213    2.082598
H       -2.763530   -1.652469    1.207474
Cl       0.249146    1.983612    0.044408
Ni       0.660852   -0.368059   -0.062834
H        0.767649   -1.800460   -0.184757
C        2.729248    0.022722   -0.400649
C        2.677308   -1.029186    0.477209
H        2.873842    1.037795   -0.040482
H        2.873153   -0.143213   -1.466313
H        2.690372   -0.868167    1.553391
H        2.822124   -2.051920    0.145258

22
Ni-N-t_044, G=-559.920765 a.u., freq(imag)=i75.32
C        1.169953    1.961221   -0.126835
H        1.470150    2.997270   -0.197872
C        1.909680    0.866555   -0.088814
H        2.994828    0.928600   -0.131239
N        1.309089   -0.454593    0.012451
C        1.795578   -1.111344    1.273377
H        1.374498   -2.115511    1.331642
H        2.890539   -1.172464    1.266021
H        1.470020   -0.527154    2.135717
C        1.732456   -1.269889   -1.176007
H        1.309404   -2.270733   -1.084095
H        1.364404   -0.798749   -2.088945
H        2.826520   -1.336300   -1.214937
F       -0.206115    1.819448   -0.067638
Ni      -0.654272   -0.210766    0.051351
H       -0.798524   -1.641598    0.155558
C       -2.663621    0.352418    0.295775
C       -2.728449   -0.859119   -0.339062
H       -2.680641    1.281072   -0.270856
H       -2.812713    0.429649    1.371134
H       -2.744540   -0.932033   -1.424188
H       -2.946496   -1.772522    0.205202

22
Ni-N-t_045, G=-535.544581 a.u., freq(imag)=i83.82
C        0.874287    1.963659   -0.129983
H        1.137666    3.024785   -0.206073
C        1.836263    1.019500   -0.088198
H        2.908716    1.188087   -0.120479
O       -0.408009    1.679985   -0.083776
N        1.361867   -0.363979    0.014686
C        1.858940   -0.990572    1.268751
H        1.486198   -0.420277    2.121269
H        1.506496   -2.022464    1.335990
H        2.958507   -0.977246    1.284449
C        1.825036   -1.156178   -1.155148
H        1.427058   -0.707253   -2.066736
H        2.923803   -1.147343   -1.204027
H        1.472517   -2.186857   -1.070184
Ni      -0.615441   -0.209460    0.042582
H       -0.671007   -1.694992    0.131120
C       -2.646706    0.281438    0.318345
C       -2.626419   -0.919845   -0.340129
H       -2.662991    1.225310   -0.212707
H       -2.800713    0.324216    1.394064
H       -2.626886   -0.967565   -1.426532
H       -2.824402   -1.853567    0.173148

26
Ni-N-t_046, G=-575.191418 a.u., freq(imag)=i113.44
C       -0.676870    2.007647    0.095467
H       -0.744091    3.087560    0.166442
C       -1.724496    1.192579    0.108388
H       -2.741471    1.567501    0.185148
O        0.592669    1.481133   -0.041148
N       -1.540919   -0.245701    0.000063
C       -2.229608   -0.732546   -1.241044
H       -1.768837   -0.269631   -2.115336
H       -2.128854   -1.816643   -1.304993
H       -3.292763   -0.464606   -1.207166
C        1.673430    2.438190    0.107039
H        1.436107    3.338974   -0.463869
H        1.814605    2.675960    1.164737
H        2.568342    1.979753   -0.306404
C       -2.147684   -0.906575    1.201352
H       -2.043728   -1.988081    1.105507
H       -1.631369   -0.566772    2.100816
H       -3.210833   -0.645706    1.274125
Ni       0.412360   -0.586607   -0.084791
H        0.044313   -1.977543   -0.191123
C        2.466420   -0.926226   -0.414896
C        2.083554   -1.880879    0.491464
H        2.935138   -0.009738   -0.073329
H        2.555798   -1.160608   -1.473550
H        2.152792   -1.703318    1.562832
H        1.885383   -2.904409    0.192440

30
Ni-N-t_047, G=-881.248791 a.u., freq(imag)=i67.58
C       -0.211305    2.117448    0.227472
H        0.005712    3.178869    0.360255
C       -1.457149    1.643612    0.214125
H       -2.302486    2.317970    0.337123
N        0.971104    1.275164    0.053469
P       -1.653666   -0.148048   -0.009211
C        1.671233    1.749214   -1.181236
H        1.899191    2.821102   -1.113370
H        2.605967    1.201344   -1.304892
H        1.031976    1.573274   -2.048555
C        1.852785    1.482839    1.242029
H        2.776044    0.914812    1.114663
H        2.109377    2.543963    1.360566
H        1.336240    1.137547    2.140095
C       -2.707981   -0.391908   -1.494556
H       -2.884008   -1.462393   -1.636411
H       -3.670067    0.116923   -1.375090
H       -2.202396   -0.002113   -2.382073
C       -2.669815   -0.743607    1.400966
H       -3.630411   -0.219320    1.436357
H       -2.850945   -1.816154    1.283418
H       -2.136592   -0.582027    2.341647
Ni       0.425196   -0.750962   -0.100513
H       -0.279508   -2.033685   -0.218562
C        2.431158   -1.520655   -0.529878
C        1.957248   -2.267810    0.506024
H        3.106254   -0.690028   -0.354434
H        2.329369   -1.859366   -1.558994
H        2.173782   -2.002375    1.539143
H        1.487255   -3.231631    0.347696

22
Ni-N-t_048, G=-858.523401 a.u., freq(imag)=i93.67
C       -1.271884    1.897490    0.129090
H       -1.762095    2.866449    0.205588
C       -2.016167    0.788408    0.093914
H       -3.104802    0.779975    0.134390
N       -1.383886   -0.528131   -0.015937
C       -1.860865   -1.180756   -1.269588
H       -1.442840   -2.185907   -1.343232
H       -2.958985   -1.236943   -1.270229
H       -1.533251   -0.585151   -2.123568
C       -1.790990   -1.349471    1.159602
H       -1.370125   -2.352302    1.069019
H       -1.415118   -0.875981    2.068469
H       -2.887554   -1.412821    1.214770
S        0.477084    1.878705    0.050817
Ni       0.616078   -0.395441   -0.061616
H        0.603253   -1.883619   -0.187979
C        2.676941   -0.107265   -0.460430
C        2.553235   -1.056284    0.527972
H        2.891148    0.927731   -0.222449
H        2.802754   -0.400451   -1.500017
H        2.584597   -0.770094    1.577018
H        2.655078   -2.113644    0.318576

26
Ni-N-t_049, G=-898.175681 a.u., freq(imag)=i87.31
C       -0.772751    2.071236   -0.200272
H       -0.924603    3.145283   -0.253893
C       -1.781016    1.231301    0.015699
H       -2.800821    1.593368    0.147173
N       -1.624412   -0.216122    0.079955
C       -2.404671   -0.822828   -1.053720
H       -2.351190   -1.909055   -0.978125
H       -3.452573   -0.502227   -1.003188
H       -1.974009   -0.499240   -2.003001
C       -2.204580   -0.681584    1.384575
H       -2.163015   -1.770185    1.421593
H       -1.621391   -0.266342    2.208388
H       -3.246615   -0.349454    1.473366
S        0.855887    1.449141   -0.551408
C        1.834506    2.136385    0.846593
H        1.440348    1.797900    1.805830
H        2.862418    1.790677    0.713240
H        1.818845    3.226779    0.786829
Ni       0.289145   -0.780150   -0.068272
H       -0.212864   -2.129938    0.154990
C        2.247057   -1.439571   -0.631448
C        1.975300   -1.981288    0.598055
H        2.853379   -0.544978   -0.732049
H        2.070557   -2.006225   -1.543295
H        2.284919   -1.482820    1.514832
H        1.634182   -3.004660    0.704884

18
Ni-N-t_050, G=-782.049621 a.u., freq(imag)=i69.13
C       -0.769225    2.106028    0.102119
H       -0.920065    3.189563    0.184771
C       -1.925520    1.218050    0.089404
H       -2.934118    1.616939    0.148298
O        0.399399    1.678690    0.024524
P       -1.469213   -0.395605   -0.015872
C       -2.850723   -1.581581   -0.033390
H       -3.812954   -1.066036    0.014296
H       -2.792329   -2.181859   -0.948715
H       -2.747636   -2.261846    0.819930
Ni       0.704181   -0.318231   -0.068144
H        0.732930   -1.772514   -0.115381
C        2.797842    0.038516   -0.459609
C        2.774117   -0.859820    0.568442
H        2.831313    1.108441   -0.274023
H        2.934766   -0.293779   -1.487277
H        2.753175   -0.529393    1.605797
H        2.921890   -1.921643    0.400443

14
Ni-N-t_051, G=-798.986830 a.u., freq(imag)=i75.94
C       -1.608178    1.519320    0.116517
H       -2.146580    2.469849    0.213435
C       -2.362227    0.241447    0.083974
H       -3.449878    0.246256    0.145560
O       -0.378095    1.508620    0.037966
S       -1.528325   -1.165252   -0.037191
Ni       0.534050   -0.296575   -0.082365
H        1.025407   -1.657675   -0.151459
C        2.425888    0.621277   -0.453168
C        2.650163   -0.226395    0.597501
H        2.165565    1.663933   -0.289804
H        2.670167    0.321662   -1.471075
H        2.524284    0.104268    1.627374
H        3.101717   -1.202996    0.454570

14
Ni-N-t_052, G=-861.232661 a.u., freq(imag)=i124.18
C       -2.369362    0.415522    0.059506
H       -3.445641    0.353703    0.074434
C       -1.548158    1.483564    0.096589
H       -2.012963    2.474612    0.154841
O       -0.240385    1.458389    0.070562
Cl      -1.528580   -1.165073   -0.041810
Ni       0.558933   -0.255466   -0.056236
H        1.101274   -1.628156   -0.160970
C        2.333449    0.729263   -0.321380
C        2.626319   -0.409843    0.404032
H        2.088858    1.665749    0.166557
H        2.535733    0.770498   -1.389172
H        2.600353   -0.403349    1.491321
H        3.137715   -1.251917   -0.048619

14
Ni-N-t_053, G=-500.855889 a.u., freq(imag)=i131.71
C       -2.382097   -0.206416    0.055558
H       -3.373673   -0.625314    0.059526
C       -1.877310    1.033240    0.113837
H       -2.560609    1.883104    0.199454
O       -0.585913    1.295663    0.074728
F       -1.372541   -1.217368   -0.063834
Ni       0.396334   -0.313544   -0.079623
H        1.073240   -1.621610   -0.226465
C        2.053338    0.843747   -0.296039
C        2.436203   -0.271153    0.431581
H        1.710430    1.749245    0.191358
H        2.284758    0.914609   -1.356354
H        2.380796   -0.275563    1.517950
H        3.047065   -1.050727   -0.008975

18
Ni-N-t_054, G=-516.118553 a.u., freq(imag)=i107.28
C        1.266162    1.730866   -0.027489
H        1.667522    2.748160   -0.011039
C        2.084382    0.681444   -0.215240
H        3.145625    0.656332   -0.422737
O       -0.037887    1.598282    0.132212
O        1.403652   -0.571290   -0.301749
C        2.079743   -1.652478    0.359532
H        3.089586   -1.743126   -0.056503
H        2.140662   -1.469713    1.437987
H        1.510160   -2.558649    0.155770
Ni      -0.505065   -0.229544   -0.023411
H       -0.781739   -1.687936   -0.123018
C       -2.409394    0.405808    0.427286
C       -2.551800   -0.700251   -0.384296
H       -2.359467    1.408613    0.019807
H       -2.536146    0.322656    1.504019
H       -2.606621   -0.600128   -1.465708
H       -2.868434   -1.657252    0.014466

22
Ni-N-t_055, G=-822.191153 a.u., freq(imag)=i67.68
C        0.412277    2.190450   -0.144252
H        0.414518    3.286102   -0.228891
C        1.602974    1.510733   -0.114078
H        2.565350    2.010359   -0.168251
O       -0.770446    1.650170   -0.081591
C        2.229911   -0.912094    1.494571
H        1.809568   -0.456591    2.395258
H        2.097476   -1.996909    1.553600
H        3.300425   -0.682171    1.448059
C        2.204293   -1.106089   -1.381529
H        1.766357   -0.776875   -2.327684
H        3.275043   -0.872467   -1.386677
H        2.072916   -2.188839   -1.290153
P        1.354349   -0.242407    0.012266
Ni      -0.824137   -0.276905    0.046220
H       -0.636873   -1.749460    0.130257
C       -2.940374    0.006507    0.413867
C       -2.830921   -1.064620   -0.421196
H       -3.022306    1.019705    0.037847
H       -3.057846   -0.131527    1.486585
H       -2.828475   -0.939184   -1.501937
H       -2.900947   -2.083377   -0.057750

18
Ni-N-t_056, G=-839.125156 a.u., freq(imag)=i85.03
C        2.004186    1.067475   -0.202436
H        3.035006    1.353287   -0.372479
C        0.998969    1.926890    0.122967
H        1.240367    2.983621    0.296249
O       -0.259285    1.611577    0.244092
S        1.491331   -0.586114   -0.565999
C        2.041670   -1.565351    0.899757
H        1.661590   -1.118658    1.819694
H        1.658771   -2.582136    0.783294
H        3.134160   -1.581004    0.912159
Ni      -0.668739   -0.224969   -0.096990
H       -0.843867   -1.672575   -0.361812
C       -2.588101    0.273583    0.599027
C       -2.768464   -0.674683   -0.374576
H       -2.571729    1.332439    0.369075
H       -2.613113    0.001811    1.651886
H       -2.894371   -0.394744   -1.417939
H       -2.998698   -1.705172   -0.129585

18
Ni-N-t_057, G=-900.859911 a.u., freq(imag)=i141.69
C       -1.919421    1.392101    0.101823
H       -2.622691    2.210434    0.161038
C       -2.234991    0.102787    0.110058
H       -3.261598   -0.241894    0.174122
O       -1.271392   -0.882292    0.056687
C       -1.784498   -2.242895   -0.139657
H       -2.174314   -2.332409   -1.155548
H       -0.941762   -2.910916    0.013789
H       -2.561195   -2.431601    0.604086
Cl      -0.232772    1.877308   -0.006737
Ni       0.635209   -0.353058   -0.049611
H        1.031603   -1.734493   -0.158360
C        2.569446    0.322373   -0.396279
C        2.681256   -0.711589    0.511864
H        2.548700    1.354625   -0.055946
H        2.771532    0.159468   -1.452921
H        2.649712   -0.526790    1.584024
H        3.031668   -1.693347    0.209009

18
Ni-N-t_058, G=-540.492111 a.u., freq(imag)=i125.70
C        1.542093    1.719495   -0.072991
H        1.964056    2.712119   -0.104697
C        2.134783    0.536815   -0.140182
H        3.205858    0.404341   -0.236408
O        1.353239   -0.603997   -0.127958
C        2.044166   -1.853996    0.191223
H        2.327217   -1.851380    1.245880
H        1.336434   -2.651157   -0.021977
H        2.920024   -1.938884   -0.455463
F        0.155411    1.714960    0.043769
Ni      -0.569238   -0.228694    0.022001
H       -0.934326   -1.624854    0.032835
C       -2.469824    0.457104    0.366635
C       -2.650576   -0.674396   -0.401651
H       -2.412143    1.439908   -0.097843
H       -2.631252    0.430158    1.442622
H       -2.671562   -0.624026   -1.488198
H       -2.994102   -1.605585    0.038764

26
Ni-N-t_059, G=-861.833412 a.u., freq(imag)=i91.36
C       -0.308627    2.205819    0.044056
H       -0.160905    3.281665    0.061930
C       -1.505308    1.613163    0.017074
H       -2.402832    2.225378    0.015091
O        0.859545    1.469658    0.062330
C       -2.536034   -0.697555   -1.471181
H       -2.039690   -0.365853   -2.387052
H       -2.620545   -1.788122   -1.493497
H       -3.539013   -0.260866   -1.426636
C        2.104960    2.218270    0.071670
H        1.907131    3.260061    0.329424
H        2.748995    1.776703    0.832142
H        2.565131    2.155811   -0.916577
C       -2.517143   -0.740742    1.453465
H       -2.594035   -1.832156    1.448693
H       -2.013444   -0.428354    2.372058
H       -3.523546   -0.310245    1.430073
P       -1.547752   -0.193717   -0.007605
Ni       0.595933   -0.614931   -0.042077
H        0.021021   -1.946446   -0.116547
C        2.675279   -1.079676   -0.450676
C        2.267049   -2.024335    0.443196
H        3.212371   -0.197270   -0.119027
H        2.672145   -1.279620   -1.520504
H        2.395950   -1.884580    1.514657
H        1.944010   -3.009206    0.123755

18
Ni-N-t_060, G=-839.102228 a.u., freq(imag)=i112.23
C        1.679878    1.561412   -0.115460
H        2.324565    2.433957   -0.178457
C        2.223100    0.346650   -0.194069
H        3.270623    0.100265   -0.324809
O        1.363294   -0.770746   -0.175373
C        1.987463   -1.991593    0.263509
H        2.218689   -1.937887    1.332324
H        1.280939   -2.794949    0.067984
H        2.906833   -2.147408   -0.311374
S       -0.046767    1.820256    0.070572
Ni      -0.563846   -0.395539    0.031860
H       -0.796964   -1.863808    0.136836
C       -2.516240    0.163538    0.426976
C       -2.529558   -0.815790   -0.553194
H       -2.594206    1.212365    0.165600
H       -2.711104   -0.091959    1.465640
H       -2.516966   -0.543653   -1.606439
H       -2.820671   -1.835251   -0.332108

22
Ni-N-t_061, G=-878.754306 a.u., freq(imag)=i102.38
C        1.723484    1.344473   -0.489977
H        2.361934    2.179479   -0.755910
C        2.233366    0.143761   -0.219669
H        3.295257   -0.080855   -0.241326
O        1.421693   -0.922367    0.114413
C        2.124102   -2.175735    0.398259
H        2.849650   -1.999534    1.195242
H        1.365888   -2.882691    0.721435
H        2.613124   -2.521944   -0.514926
S       -0.037409    1.579827   -0.534396
C       -0.317394    2.654221    0.936085
H        0.197814    3.603345    0.775640
H       -1.392516    2.838658    0.996296
H        0.039152    2.170322    1.846033
Ni      -0.540985   -0.656945    0.062501
H       -0.721868   -2.050536    0.439341
C       -2.574745   -0.258669    0.303908
C       -2.464343   -1.309290   -0.584503
H       -2.721236    0.754296   -0.058174
H       -2.797275   -0.441868    1.353022
H       -2.410681   -1.132617   -1.657431
H       -2.653475   -2.332453   -0.278853

18
Ni-N-t_062, G=-1105.016036 a.u., freq(imag)=i37.88
C       -1.193119    2.059945    0.093824
H       -1.590126    3.072295    0.176382
C       -2.130238    0.973580    0.092444
H       -3.195857    1.180438    0.162960
S        0.460532    1.910037   -0.022743
P       -1.469544   -0.576257   -0.024018
C       -2.724065   -1.896776   -0.020628
H       -3.734144   -1.481588    0.017435
H       -2.604568   -2.505238   -0.924455
H       -2.555476   -2.548351    0.844688
Ni       0.688706   -0.486795   -0.068466
H        0.604730   -1.955009   -0.062950
C        2.834720   -0.468963   -0.558265
C        2.723029   -0.886851    0.734877
H        3.023494    0.573053   -0.803678
H        2.891186   -1.185650   -1.375067
H        2.776237   -0.180197    1.561598
H        2.713433   -1.941839    0.990797

22
Ni-N-t_063, G=-1206.930332 a.u., freq(imag)=i65.81
C        1.008012    2.246930   -0.117068
H        1.221263    3.307884   -0.179427
C        1.890924    1.254517   -0.090852
H        2.948954    1.511493   -0.134928
P        1.372787   -0.493824    0.016446
C        2.220549   -1.164869    1.500965
H        2.009229   -2.235579    1.577621
H        3.302771   -1.016589    1.429711
H        1.845930   -0.669828    2.400997
C        2.153190   -1.321675   -1.425311
H        1.937033   -2.393208   -1.379614
H        1.740444   -0.921162   -2.355187
H        3.237809   -1.173682   -1.417105
Cl      -0.740930    1.949142   -0.047333
Ni      -0.820876   -0.444715    0.060574
H       -0.552832   -1.865361    0.171506
C       -2.970490   -0.404511    0.465596
C       -2.778780   -1.326085   -0.520538
H       -3.270488    0.613812    0.230925
H       -3.019029   -0.700342    1.511690
H       -2.857864   -1.054176   -1.571463
H       -2.695107   -2.385153   -0.299611

22
Ni-N-t_064, G=-1145.170533 a.u., freq(imag)=i56.70
C        0.842993    2.236618   -0.101823
H        1.054249    3.305058   -0.159450
C        1.864089    1.350168   -0.080870
H        2.906106    1.663460   -0.117716
P        1.385513   -0.380599    0.012090
C        2.233348   -1.100115    1.485194
H        2.039435   -2.175367    1.535935
H        3.314051   -0.927080    1.434722
H        1.840066   -0.629731    2.390592
C        2.197214   -1.238815   -1.405795
H        2.001610   -2.313502   -1.347740
H        1.781498   -0.856855   -2.342274
H        3.278968   -1.064674   -1.399293
S       -0.861011    1.829145   -0.040864
Ni      -0.790113   -0.457952    0.046984
H       -0.490415   -1.926564    0.128484
C       -2.899289   -0.498244    0.571850
C       -2.739793   -1.157077   -0.613776
H       -3.195878    0.544475    0.607894
H       -2.894425   -1.037151    1.516429
H       -2.863178   -0.636121   -1.560508
H       -2.646813   -2.235834   -0.658820

26
Ni-N-t_065, G=-1184.822173 a.u., freq(imag)=i32.95
C       -0.437214    2.267581   -0.241181
H       -0.363363    3.351016   -0.308146
C       -1.597914    1.628041   -0.064386
H       -2.525439    2.195928    0.007303
P       -1.624164   -0.194443    0.063222
C       -2.736387   -0.785813   -1.275094
H       -2.850680   -1.870449   -1.191504
H       -3.720832   -0.313252   -1.196699
H       -2.302354   -0.554251   -2.251506
C       -2.511072   -0.556974    1.630688
H       -2.628192   -1.640080    1.730465
H       -1.932956   -0.189065    2.482656
H       -3.499324   -0.085649    1.634742
S        1.094503    1.386170   -0.531384
C        2.172927    2.065509    0.792173
H        3.159080    1.615523    0.656398
H        2.258294    3.146593    0.661247
H        1.778484    1.826802    1.780876
Ni       0.468133   -0.819221   -0.056723
H       -0.224194   -2.098218    0.155395
C        2.386836   -1.710316   -0.671127
C        2.235105   -1.946477    0.661668
H        2.990137   -0.885020   -1.039659
H        2.048507   -2.431902   -1.411356
H        2.681707   -1.290931    1.406817
H        1.800120   -2.870242    1.028604

14
Ni-N-t_066, G=-1184.220626 a.u., freq(imag)=i89.64
C       -2.391369   -0.325824    0.038286
H       -3.418821   -0.688467    0.055124
C       -2.221316    0.998227    0.064728
H       -2.972627    1.774223    0.094716
S       -1.166786   -1.574894   -0.026717
Cl      -0.566018    1.649674    0.034673
Ni       0.672679   -0.354632   -0.058499
H        1.204013   -1.693909   -0.204428
C        2.438546    0.814949   -0.236930
C        2.796781   -0.375298    0.344667
H        2.229181    1.688727    0.374054
H        2.581161    0.985415   -1.301154
H        2.828179   -0.491355    1.424882
H        3.268943   -1.163394   -0.231712

18
Ni-N-t_067, G=-1162.104425 a.u., freq(imag)=i92.24
C        2.212385    0.523512   -0.478289
C        2.299624   -0.776866   -0.143704
S        0.615081    1.292254   -0.566263
S        0.982445   -1.838834    0.308776
C        0.651692    2.396770    0.906371
H        1.437158    3.143854    0.770998
H       -0.315509    2.901054    0.974176
H        0.836209    1.811187    1.808408
H        3.065409    1.128918   -0.768197
H        3.281917   -1.250762   -0.145386
Ni      -0.751975   -0.492388    0.079041
H       -1.385738   -1.719339    0.554728
C       -2.437004    0.802918    0.128774
C       -2.807233   -0.367108   -0.491165
H       -2.156379    1.672939   -0.456994
H       -2.661167    0.971603    1.179563
H       -2.749231   -0.473296   -1.572074
H       -3.374567   -1.129377    0.029510

18
Ni-N-t_068, G=-1223.853683 a.u., freq(imag)=i89.44
C        2.236311    0.644829   -0.215556
H        3.319886    0.612463   -0.301196
C        1.625977    1.805582   -0.003729
H        2.118701    2.765131    0.099183
S        1.376761   -0.885556   -0.524808
C        2.045530   -1.967901    0.806882
H        1.576746   -2.944047    0.667906
H        3.124569   -2.056221    0.665097
H        1.809428   -1.565282    1.791802
Cl      -0.126376    1.933089    0.140544
Ni      -0.754641   -0.372529   -0.042663
H       -0.918545   -1.807130   -0.046855
C       -2.745830    0.073656    0.555529
C       -2.854106   -0.846098   -0.456178
H       -2.846122    1.136883    0.351163
H       -2.797998   -0.231899    1.598554
H       -2.953011   -0.536205   -1.494816
H       -3.030775   -1.896898   -0.250271

20
Ni-N-t_069, G=-1039.207183 a.u., freq(imag)=i134.11
C        1.199520   -0.750565    0.000371
C        1.434638    0.615934   -0.003352
C        2.738005    1.099789    0.026382
C        3.786675    0.176229    0.059250
C        3.532272   -1.197673    0.061808
C        2.220297   -1.680426    0.031492
H        2.927866    2.167807    0.023407
H        4.808512    0.539905    0.082857
H        4.355543   -1.903651    0.087428
H        1.992169   -2.740854    0.032482
F       -0.120960   -1.191575   -0.030917
Cl       0.050491    1.727648   -0.050755
Ni      -1.657800    0.198815   -0.057809
H       -2.616525    1.274317   -0.116249
C       -3.061647   -1.266757   -0.313226
C       -3.677273   -0.340228    0.504761
H       -2.533700   -2.118493    0.112213
H       -3.293816   -1.310518   -1.375653
H       -3.591535   -0.395268    1.588150
H       -4.434749    0.336286    0.120181

22
Ni-N-t_070, G=-1015.885881 a.u., freq(imag)=i95.26
C       -3.518522    1.231142    0.067389
C       -4.166482   -0.028402    0.053915
C       -3.582424   -1.276866    0.012758
C       -2.173856    1.542180    0.045904
C       -2.203382   -1.581608   -0.024344
C       -1.016356    0.702706    0.006435
C       -1.140524   -0.717470   -0.023490
H       -4.183419    2.090705    0.099367
H       -5.252518   -0.001311    0.077805
H       -4.247735   -2.135295    0.007057
H       -1.936048    2.602400    0.062386
H       -1.931449   -2.633821   -0.056418
F        0.074838   -1.384689   -0.064092
S        0.521310    1.456422   -0.009230
Ni       1.882647   -0.424034   -0.085302
H        2.580436   -1.698297   -0.243730
C        3.627364    0.621032   -0.409756
C        3.820991   -0.197780    0.692266
H        3.356995    1.665927   -0.289329
H        3.989500    0.321254   -1.390678
H        3.618411    0.165469    1.698353
H        4.396361   -1.114237    0.621685

20
Ni-N-t_071, G=-977.465296 a.u., freq(imag)=i26.37
C        1.197845   -0.722484    0.000155
C        1.347062    0.660095    0.000039
C        2.678993    1.119067   -0.000338
C        3.748510    0.224667   -0.000538
C        3.532492   -1.157414   -0.000378
C        2.223864   -1.647159   -0.000016
H        2.858916    2.189968   -0.000454
H        4.763671    0.611823   -0.000827
H        4.368490   -1.849678   -0.000549
H        2.001303   -2.709270    0.000108
F       -0.117125   -1.213767    0.000489
S       -0.041525    1.762410    0.000501
Ni      -1.591668    0.213054    0.000191
H       -2.450107    1.383531   -0.000375
C       -2.934860   -1.401620    0.000915
C       -3.728086   -0.286344   -0.002047
H       -2.691129   -1.915103    0.928216
H       -2.688150   -1.917913   -0.924035
H       -4.137851    0.118139    0.918356
H       -4.134840    0.115476   -0.924953

24
Ni-N-t_072, G=-1017.108467 a.u., freq(imag)=i79.26
C        1.197238   -0.910378    0.123105
C        1.406471    0.423665   -0.206067
C        2.728918    0.859543   -0.360774
C        3.780638   -0.034527   -0.155716
C        3.524511   -1.366231    0.183982
C        2.211387   -1.825602    0.324284
H        2.928155    1.888303   -0.645159
H        4.803376    0.308173   -0.272962
H        4.346859   -2.058316    0.333173
H        1.981783   -2.854980    0.577131
F       -0.121481   -1.350035    0.246385
S        0.008182    1.516635   -0.490309
C       -0.019729    2.525845    1.053728
H        0.891027    3.126608    1.085856
H       -0.890050    3.181280    0.976628
H       -0.095695    1.891148    1.937125
Ni      -1.625556    0.011274   -0.186536
H       -2.529350    1.091025   -0.505558
C       -2.999295   -1.579902   -0.160116
C       -3.704219   -0.522526    0.349736
H       -2.478839   -2.273137    0.497326
H       -3.107529   -1.874423   -1.202321
H       -3.722825   -0.314929    1.417454
H       -4.404428    0.038403   -0.261171

26
Ni-N-t_073, G=-1072.688473 a.u., freq(imag)=i112.74
C        4.182894   -0.159820   -0.002356
C        3.575179   -1.378146   -0.120925
C        2.180095   -1.661825   -0.061474
C        3.541436    1.094297    0.215020
C        1.111511   -0.814941    0.018982
C        2.214564    1.426667    0.225790
C        1.011520    0.637504    0.014821
H        5.268440   -0.138957   -0.041312
H        4.213170   -2.247789   -0.249721
H        1.931019   -2.718868   -0.101337
H        4.217912    1.925689    0.399007
H        2.020110    2.470447    0.439034
N       -0.170724    1.216279   -0.133078
C       -0.220099    2.684438   -0.270903
H        0.557866    3.049223   -0.949816
H       -1.185566    2.966286   -0.681907
H       -0.106676    3.177671    0.703296
Cl      -0.458159   -1.650704    0.063420
Ni      -1.825080    0.236650   -0.067812
H       -2.548355    1.475982   -0.122605
C       -3.537790   -0.984972   -0.303847
C       -3.891199    0.007476    0.576047
H       -3.227787   -1.961636    0.058748
H       -3.797779   -0.917140   -1.357992
H       -3.782511   -0.123164    1.650643
H       -4.482498    0.860011    0.259163

26
Ni-N-t_074, G=-712.333369 a.u., freq(imag)=i81.22
C        4.023077   -0.420400    0.043146
C        3.331339   -1.600189    0.042712
C        1.916609   -1.770134    0.018638
C        3.485656    0.902330    0.018741
C        0.949604   -0.820476    0.000392
C        2.191528    1.351040   -0.003699
C        0.937582    0.627081   -0.007612
H        5.107278   -0.485550    0.061967
H        3.907157   -2.520697    0.060982
H        1.545294   -2.791830    0.016074
H        4.234505    1.690867    0.018150
H        2.085647    2.428646   -0.020247
N       -0.243793    1.223301   -0.023117
C       -0.306489    2.692215   -0.038617
H        0.180005    3.099907   -0.933350
H       -1.347417    3.002474   -0.045853
H        0.173598    3.118181    0.851012
F       -0.339909   -1.341299   -0.018025
Ni      -1.792797    0.111162   -0.039377
H       -2.667612    1.251553   -0.066465
C       -3.233270   -1.381589   -0.249521
C       -3.900362   -0.359771    0.374579
H       -2.777089   -2.182977    0.328422
H       -3.338391   -1.546443   -1.320026
H       -3.946635   -0.288842    1.458575
H       -4.563962    0.300105   -0.175191

34
Ni-N-t_075, G=-747.002368 a.u., freq(imag)=i135.05
C        3.221433   -1.400566   -0.748372
C        1.868709   -1.601524   -0.325859
C        0.928879   -0.704829    0.100703
C        4.001469   -0.290060   -0.598248
C        1.073307    0.754108    0.141974
C        3.611955    0.945515    0.000962
C        2.363829    1.389412    0.331914
H        3.695120   -2.278768   -1.179252
H        1.560086   -2.638398   -0.379999
H        5.036942   -0.361176   -0.919485
H        4.422002    1.646282    0.190414
C        0.002656    2.914303    0.159382
H        0.688025    3.326322   -0.591037
H       -0.992840    3.310991   -0.020206
H        0.330104    3.250363    1.152053
H        2.318071    2.388954    0.750885
C       -0.733187   -2.540299    0.162613
H       -0.686401   -2.684767   -0.918447
H       -0.059405   -3.246400    0.662705
H       -1.742124   -2.757995    0.512643
C       -0.559803   -0.982461    1.997077
H       -0.324700    0.037833    2.297646
H       -1.594263   -1.202917    2.269780
H        0.107142   -1.681382    2.516126
N       -0.044903    1.448151    0.086954
N       -0.410724   -1.136218    0.507535
Ni      -1.623089    0.425332   -0.246197
H       -2.232554    1.656169   -0.705948
C       -3.212773   -0.741064   -0.978886
C       -3.798922    0.292639   -0.291344
H       -3.099923   -1.714057   -0.517548
H       -3.114417   -0.701211   -2.061890
H       -4.057074    0.195352    0.761517
H       -4.223228    1.150951   -0.799364

24
Ni-N-t_076, G=-649.044374 a.u., freq(imag)=i86.24
C        3.378001   -1.272347    0.068557
C        2.132014   -1.815549    0.043555
C        0.994803   -0.934774   -0.006001
C        1.220052    0.560209   -0.011915
C        2.581679    1.059213    0.015848
C        3.602679    0.167498    0.054794
H        4.248520   -1.921202    0.099607
H        1.953849   -2.885214    0.052071
H        2.780701    2.123532    0.010585
H        4.628064    0.522831    0.078949
O       -0.188842   -1.336207   -0.047700
N        0.106420    1.237957   -0.036804
C        0.061389    2.695926   -0.054965
H       -0.528538    3.004141   -0.923691
H       -0.477420    3.030502    0.837391
H        1.045123    3.164890   -0.090808
Ni      -1.489717    0.159593   -0.050148
H       -2.323205    1.349521   -0.031439
C       -3.041638   -1.235707   -0.423387
C       -3.505416   -0.439515    0.588019
H       -2.518329   -2.164338   -0.216546
H       -3.339953   -1.055326   -1.454518
H       -3.323169   -0.688409    1.631998
H       -4.209133    0.364703    0.402745

26
Ni-N-t_077, G=-687.966437 a.u., freq(imag)=i84.86
C        3.205860   -1.646458    0.031423
C        1.819476   -1.796694    0.013750
C        0.784277   -0.842301    0.002929
C        3.971163   -0.485377    0.037173
C        0.938232    0.629514   -0.007060
C        3.487353    0.828731    0.025166
C        2.186735    1.312140    0.005294
H        3.764391   -2.581209    0.041252
H        1.438804   -2.815174    0.010996
H        5.051197   -0.606765    0.051657
H        4.252671    1.603721    0.032327
O       -0.432132   -1.268178    0.000636
N       -0.238775    1.262913   -0.028388
H        2.115016    2.394059    0.000011
C       -0.267743    2.720001   -0.048518
H        0.215933    3.148008    0.842598
H        0.244971    3.124041   -0.934348
H       -1.302209    3.054602   -0.070242
Ni      -1.745305    0.118024   -0.035242
H       -2.649381    1.280624   -0.052295
C       -3.139460   -1.426556   -0.263379
C       -3.804537   -0.408730    0.370920
H       -2.632875   -2.208337    0.291271
H       -3.247786   -1.582696   -1.334064
H       -3.840971   -0.346168    1.455544
H       -4.500890    0.230030   -0.160481

30
Ni-N-t_078, G=-727.593612 a.u., freq(imag)=i130.22
C        3.325536   -1.440774   -0.390592
C        1.932248   -1.629796   -0.168655
C        0.941321   -0.717410    0.073150
C        4.048635   -0.281685   -0.314934
C        0.999453    0.744464    0.104302
C        3.548020    1.011676   -0.001188
C        2.260690    1.444280    0.180924
H        3.873232   -2.349485   -0.624805
H        1.616015   -2.666041   -0.220800
H        5.118792   -0.352010   -0.487256
H        4.305541    1.786234    0.094032
O       -0.355054   -1.154444    0.295859
N       -0.160704    1.379520    0.120004
H        2.168253    2.499751    0.405287
C       -0.183471    2.846473    0.200885
H       -1.214783    3.187174    0.184778
H        0.276186    3.198373    1.133073
H        0.346462    3.300379   -0.645702
C       -0.575508   -2.502298    0.779495
H        0.194154   -2.755042    1.511501
H       -1.548741   -2.493236    1.265966
H       -0.572071   -3.212071   -0.051753
Ni      -1.721908    0.311257   -0.089725
H       -2.482473    1.508507   -0.341736
C       -3.258693   -0.984116   -0.669102
C       -3.894574    0.056211   -0.037209
H       -3.045544   -1.905179   -0.136542
H       -3.211463   -1.029951   -1.755165
H       -4.106326    0.028892    1.029398
H       -4.400379    0.835279   -0.597337

34
Ni-N-t_079, G=-1033.632594 a.u., freq(imag)=i56.39
C       -3.394650    1.216487   -0.914860
C       -2.055203    1.486437   -0.485827
C       -1.091109    0.643210   -0.005480
C       -4.126102    0.087768   -0.681009
C       -1.168741   -0.810655    0.160117
C       -3.701384   -1.071335    0.041922
C       -2.448558   -1.453104    0.425848
H       -3.895733    2.038507   -1.419717
H       -1.772321    2.531479   -0.585509
H       -5.159499    0.084358   -1.017421
H       -4.497268   -1.766139    0.301648
C       -0.093669   -2.945036    0.444190
H       -0.746597   -3.453980   -0.275276
H        0.905884   -3.360465    0.362281
H       -0.465265   -3.144283    1.457545
H       -2.392655   -2.394334    0.961075
C        0.757835    2.965775   -0.216365
H        0.676153    2.973946   -1.307263
H        0.011495    3.643402    0.210904
H        1.748659    3.344989    0.055649
C        0.529183    1.469324    2.265650
H        0.342500    0.503994    2.743961
H        1.495277    1.845293    2.617648
H       -0.255795    2.175413    2.553765
N       -0.036677   -1.496680    0.176176
P        0.597930    1.250482    0.430746
Ni       1.664376   -0.679410   -0.280814
H        2.094541   -1.998984   -0.760739
C        3.314319    0.249755   -1.262439
C        3.804211   -0.490524   -0.217642
H        3.173264    1.321831   -1.175180
H        3.269822   -0.166285   -2.266062
H        3.995791   -0.035832    0.752325
H        4.200225   -1.488509   -0.365901

24
Ni-N-t_080, G=-972.004702 a.u., freq(imag)=i57.43
C        1.193695   -0.900667   -0.057209
C        1.269424    0.593637   -0.035711
C        2.580732    1.209441    0.089012
C        3.686982    0.432448    0.208148
C        3.600644   -1.010230    0.199504
C        2.400329   -1.651528    0.083503
H        2.668564    2.286955    0.133771
H        4.661727    0.894841    0.327931
H        4.515492   -1.587912    0.291482
H        2.337712   -2.734404    0.078376
N        0.136116    1.246786   -0.124454
C        0.101611    2.705751   -0.251277
H        1.028051    3.122322   -0.649031
H       -0.725245    2.965078   -0.915279
H       -0.116328    3.145168    0.729450
S       -0.279866   -1.655162   -0.309376
Ni      -1.535439    0.297439   -0.020926
H       -2.191553    1.560397    0.323532
C       -3.405319   -0.701380   -0.371448
C       -3.385708   -0.341764    0.948596
H       -3.125920   -1.700972   -0.691019
H       -3.885933   -0.068108   -1.114398
H       -3.020314   -1.025952    1.712564
H       -3.883257    0.555147    1.301048

26
Ni-N-t_081, G=-1010.929731 a.u., freq(imag)=i109.27
C        4.162985   -0.224315    0.060455
C        3.505983   -1.430743   -0.087363
C        2.124760   -1.688738   -0.096183
C        3.552998    1.032021    0.223822
C        1.012390   -0.850197   -0.012758
C        2.219406    1.388116    0.196800
C        1.020477    0.622020   -0.004079
H        5.249819   -0.244749    0.072505
H        4.134157   -2.313779   -0.188886
H        1.864427   -2.741224   -0.181539
H        4.237447    1.861805    0.393343
H        2.050467    2.444270    0.368982
N       -0.160684    1.227667   -0.150053
C       -0.179787    2.687874   -0.286995
H        0.581162    3.035959   -0.997985
H       -1.156541    2.992864   -0.651935
H       -0.005937    3.190539    0.676477
S       -0.541904   -1.613644    0.030911
Ni      -1.804705    0.253569   -0.051755
H       -2.539329    1.535231   -0.087186
C       -3.480270   -1.002423   -0.325350
C       -3.789030   -0.077384    0.646172
H       -3.152964   -2.002273   -0.063783
H       -3.791615   -0.851776   -1.356274
H       -3.627393   -0.299379    1.698660
H       -4.416185    0.779827    0.435419

30
Ni-N-t_082, G=-1050.576191 a.u., freq(imag)=i98.51
C       -4.132787   -0.114777   -0.530218
C       -3.448607   -1.247632   -0.865554
C       -2.081138   -1.551668   -0.578175
C       -3.620913    1.012345    0.185705
C       -1.069337   -0.749498   -0.122968
C       -2.332829    1.350321    0.484687
C       -1.079929    0.688626    0.141098
H       -5.191115   -0.080641   -0.774776
H       -4.004708   -2.041422   -1.356863
H       -1.798927   -2.582476   -0.779639
H       -4.374806    1.717670    0.528403
H       -2.217200    2.267958    1.050711
N        0.066874    1.344192    0.152605
C        0.039194    2.799219    0.391192
H       -0.129297    3.020245    1.453575
H        0.998622    3.222190    0.108470
H       -0.745339    3.285542   -0.198891
S        0.541508   -1.546253    0.055697
C        0.583380   -1.855397    1.872737
H        1.568275   -2.271779    2.096665
H        0.436794   -0.927792    2.428454
H       -0.186625   -2.586490    2.125076
Ni       1.747643    0.434392   -0.130752
H        2.398088    1.729344   -0.174462
C        3.593562   -0.632768   -0.115080
C        3.608535    0.205758   -1.201369
H        3.333764   -1.680909   -0.228715
H        4.080941   -0.345918    0.814273
H        3.264580   -0.131981   -2.177239
H        4.145912    1.147007   -1.185694

24
Ni-N-t_083, G=-1034.232776 a.u., freq(imag)=i70.77
C        1.331443   -0.827961   -0.041644
C        1.234707    0.584828   -0.033507
C        2.487164    1.244742    0.121726
C        3.682904    0.538806    0.213734
C        3.715756   -0.857302    0.169369
C        2.508746   -1.549771    0.039832
H        2.509842    2.326715    0.170129
H        4.609837    1.095534    0.328221
H        4.651905   -1.401004    0.244160
H        2.482532   -2.634741    0.011895
N        0.032102    1.212919   -0.216094
C        0.071461    2.667581   -0.299553
H        0.796833    2.999098   -1.057620
H       -0.909636    3.040038   -0.593919
H        0.345759    3.148127    0.654886
Cl      -0.213695   -1.709998   -0.192966
Ni      -1.555236    0.247234    0.009010
H       -2.166953    1.487056    0.449642
C       -3.256624   -0.974206   -0.185028
C       -3.628834    0.096926    0.591956
H       -2.972494   -1.916668    0.274046
H       -3.473693   -0.996893   -1.250373
H       -3.612661    0.040860    1.676729
H       -4.186889    0.926986    0.171697

32
Ni-N-t_084, G=-708.533721 a.u., freq(imag)=i109.24
C       -2.582581   -1.045827    0.147264
C       -1.303278   -0.522101    0.014745
C       -1.053424    0.873810   -0.017527
C       -2.188494    1.716450    0.131012
C       -3.466468    1.183586    0.280795
C       -3.684573   -0.195657    0.288205
H       -2.733679   -2.122741    0.149380
H       -2.061545    2.792721    0.139002
H       -4.308250    1.862912    0.396858
H       -4.682853   -0.605153    0.407303
C        0.418861    2.718676   -0.365463
H        1.432931    2.941517   -0.703029
H       -0.262123    3.130557   -1.127550
H        0.240220    3.289862    0.563899
C        0.007649   -2.345628    0.975365
H        0.920036   -2.931375    0.847499
H        0.060313   -1.791782    1.914955
H       -0.856210   -3.022034    1.010815
N        0.237884    1.289388   -0.206661
N       -0.114656   -1.380133   -0.149421
C       -0.185492   -2.112706   -1.445503
H        0.709694   -2.724973   -1.567936
H       -1.076686   -2.752497   -1.477845
H       -0.239978   -1.384874   -2.257356
Ni       1.491724   -0.164761   -0.125917
H        2.274183   -1.401746   -0.340698
C        3.177843    1.016581    0.020668
C        3.285132   -0.000963    0.952256
H        2.814820    1.990751    0.319516
H        3.713128    0.961148   -0.924554
H        2.924762    0.143233    1.969160
H        3.949315   -0.844344    0.807913

26
Ni-N-t_085, G=-687.966437 a.u., freq(imag)=i84.86
C        3.205861   -1.646458    0.031423
C        1.819476   -1.796694    0.013750
C        0.784277   -0.842301    0.002929
C        3.971163   -0.485377    0.037174
C        0.938232    0.629514   -0.007060
C        3.487353    0.828731    0.025167
C        2.186735    1.312140    0.005295
H        3.764391   -2.581209    0.041251
H        1.438804   -2.815174    0.010995
H        5.051197   -0.606765    0.051657
H        4.252671    1.603721    0.032328
O       -0.432132   -1.268178    0.000635
N       -0.238775    1.262913   -0.028389
C       -0.267743    2.720001   -0.048518
H        0.244972    3.124040   -0.934348
H       -1.302209    3.054601   -0.070244
H        0.215932    3.148008    0.842598
H        2.115016    2.394059    0.000012
Ni      -1.745305    0.118024   -0.035242
H       -2.649381    1.280624   -0.052295
C       -3.139460   -1.426556   -0.263378
C       -3.804537   -0.408729    0.370920
H       -2.632875   -2.208337    0.291273
H       -3.247785   -1.582697   -1.334063
H       -3.840972   -0.346166    1.455544
H       -4.500890    0.230030   -0.160482

28
Ni-N-t_086, G=-689.123688 a.u., freq(imag)=i64.13
C        2.264171   -1.538503    0.208176
C        1.150196   -0.737510    0.035311
C        1.207891    0.676517   -0.051613
C        2.494080    1.249846    0.095701
C        3.623847    0.449722    0.278090
C        3.527107   -0.939078    0.333095
H        2.167348   -2.618127    0.264022
H        2.605526    2.327187    0.054356
H        4.595022    0.927919    0.381232
H        4.407227   -1.556785    0.481646
C        0.130549    2.794148   -0.434097
H       -0.833477    3.192386   -0.751974
H        0.412606    3.293851    0.509474
H        0.877898    3.081231   -1.190566
C       -0.287543   -2.543568   -0.671070
H       -1.333916   -2.673462   -0.941907
H        0.340244   -2.605065   -1.565644
H        0.004808   -3.323610    0.040023
N        0.042570    1.350361   -0.309344
O       -0.160161   -1.247835   -0.072032
Ni      -1.484174    0.327507   -0.013594
H       -2.189653    1.586171    0.145238
C       -3.098215   -0.988638    0.110929
C       -3.490144    0.172625    0.736436
H       -2.687139   -1.808657    0.692368
H       -3.427465   -1.216016   -0.900674
H       -3.370121    0.305610    1.808063
H       -4.160358    0.873947    0.250887

32
Ni-N-t_087, G=-995.175074 a.u., freq(imag)=i96.34
C        2.801105    0.752021   -0.199783
C        1.469285    0.359389   -0.052533
C        1.085752   -1.017000    0.042317
C        2.150089   -1.962643   -0.040962
C        3.468575   -1.550338   -0.195325
C        3.820364   -0.196354   -0.274523
H        3.047049    1.811509   -0.258969
H        1.934660   -3.024370   -0.005467
H        4.246257   -2.308672   -0.262985
H        4.855557    0.106127   -0.398655
C       -0.510521   -2.719025    0.555168
H       -1.503194   -2.808481    1.005860
H       -0.473207   -3.403540   -0.312217
H        0.200313   -3.106640    1.301080
C        0.280505    2.487351    1.614777
H       -0.547044    3.196708    1.713414
H        0.284795    1.828433    2.487366
H        1.228012    3.035973    1.579731
N       -0.233714   -1.333138    0.224106
C        0.159891    2.701990   -1.271270
H       -0.652173    3.428853   -1.175161
H        1.120255    3.228724   -1.254253
H        0.056756    2.186106   -2.229871
P        0.056628    1.466325    0.093437
Ni      -1.578149    0.063027    0.008332
H       -2.321397    1.359192   -0.031690
C       -3.070562   -1.273045   -0.768895
C       -3.740033   -0.339724   -0.025066
H       -2.800425   -2.236225   -0.359704
H       -2.975507   -1.162076   -1.846683
H       -3.962399   -0.512801    1.025895
H       -4.250266    0.497767   -0.484714

26
Ni-N-t_088, G=-1010.929731 a.u., freq(imag)=i109.25
C        3.553005    1.032001    0.223823
C        4.162983   -0.224330    0.060386
C        3.505972   -1.430753   -0.087437
C        2.219413    1.388100    0.196843
C        2.124747   -1.688744   -0.096197
C        1.020480    0.622018   -0.004057
C        1.012384   -0.850198   -0.012727
H        4.237460    1.861775    0.393364
H        5.249817   -0.244767    0.072393
H        4.134138   -2.313788   -0.189006
H        2.050480    2.444247    0.369079
H        1.864407   -2.741228   -0.181546
S       -0.541911   -1.613636    0.031012
N       -0.160676    1.227677   -0.150037
C       -0.179753    2.687887   -0.286963
H        0.581173    3.035959   -0.997985
H       -1.156517    2.992904   -0.651852
H       -0.005844    3.190540    0.676505
Ni      -1.804711    0.253584   -0.051772
H       -2.539342    1.535239   -0.087347
C       -3.480261   -1.002420   -0.325421
C       -3.789039   -0.077420    0.646132
H       -3.152946   -2.002274   -0.063881
H       -3.791589   -0.851742   -1.356345
H       -3.627413   -0.299450    1.698615
H       -4.416186    0.779802    0.435398

28
Ni-N-t_089, G=-1012.115190 a.u., freq(imag)=i119.56
C       -1.303443   -0.706004   -0.219923
C       -1.283413    0.694201    0.043176
C       -2.556718    1.333172    0.027403
C       -3.724170    0.615405   -0.208505
C       -3.708976   -0.762912   -0.450730
C       -2.477311   -1.416800   -0.461584
H       -2.623229    2.401372    0.194502
H       -4.671600    1.150109   -0.213130
H       -4.627313   -1.308030   -0.644627
H       -2.420174   -2.482858   -0.669053
N       -0.099520    1.325156    0.314360
C       -0.189688    2.740170    0.654861
H       -0.903194    2.908656    1.476476
H        0.784300    3.100154    0.982657
H       -0.514809    3.364360   -0.195208
S        0.278958   -1.526964   -0.236778
C        0.351769   -2.232381    1.462991
H       -0.421848   -2.996617    1.563582
H        1.336093   -2.689162    1.596479
H        0.201250   -1.440224    2.198335
Ni       1.520214    0.443204   -0.061177
H        2.141436    1.761723   -0.035493
C        3.288136   -0.714674   -0.108342
C        3.491740    0.409101   -0.877981
H        3.009696   -1.656659   -0.569127
H        3.662540   -0.763227    0.911897
H        3.301000    0.400224   -1.948504
H        4.085619    1.240132   -0.516107

28
Ni-N-t_090, G=-1073.896209 a.u., freq(imag)=i98.19
C        1.318522   -0.940474    0.008899
C        1.334411    0.453378    0.002907
C        2.588032    1.079023    0.043568
C        3.761235    0.328497    0.092329
C        3.707472   -1.066314    0.099700
C        2.474038   -1.713779    0.056507
H        2.655116    2.161732    0.036330
H        4.718646    0.838201    0.124176
H        4.619268   -1.653333    0.138084
H        2.406992   -2.796305    0.059667
N        0.087703    1.244139   -0.055507
C        0.075363    2.053676   -1.324421
H       -0.835759    2.651299   -1.354779
H        0.945907    2.715868   -1.367283
H        0.097361    1.377544   -2.181221
C        0.018911    2.161046    1.135332
H       -0.895838    2.750374    1.074272
H        0.007901    1.562519    2.048169
H        0.880945    2.834818    1.157770
Cl      -0.243876   -1.783040   -0.053470
Ni      -1.584587    0.135242   -0.045900
H       -2.312237    1.378917   -0.109957
C       -3.304905   -1.093968   -0.328515
C       -3.650536   -0.149997    0.604792
H       -2.984938   -2.085793   -0.021209
H       -3.569962   -0.968961   -1.376235
H       -3.527929   -0.338145    1.669600
H       -4.240322    0.720681    0.338763

28
Ni-N-t_091, G=-713.537985 a.u., freq(imag)=i76.00
C        1.137753   -0.991010    0.000807
C        1.259798    0.390974    0.003415
C        2.557446    0.915244    0.036313
C        3.658002    0.057473    0.065753
C        3.483070   -1.329270    0.062145
C        2.198228   -1.875376    0.028473
H        2.714322    1.988949    0.038673
H        4.658276    0.476967    0.091469
H        4.343524   -1.989738    0.085086
H        2.020418   -2.945203    0.023968
N        0.044787    1.221700   -0.032551
C        0.031956    2.059514   -1.279443
H       -0.879522    2.657772   -1.292266
H        0.903296    2.722332   -1.304310
H        0.052447    1.406356   -2.153749
C       -0.010878    2.108619    1.177996
H       -0.923742    2.703318    1.136083
H       -0.017829    1.490997    2.077882
H        0.856502    2.776393    1.205388
F       -0.158719   -1.504768   -0.034774
Ni      -1.528857    0.013821   -0.042211
H       -2.383540    1.176089   -0.070803
C       -2.997464   -1.473549   -0.274730
C       -3.624767   -0.483622    0.433633
H       -2.518421   -2.306780    0.234328
H       -3.143406   -1.571863   -1.348682
H       -3.618124   -0.471869    1.521214
H       -4.300133    0.216315   -0.047718

30
Ni-N-t_092, G=-727.612444 a.u., freq(imag)=i92.10
C        3.239250   -1.769490    0.045618
C        1.877295   -1.914867    0.023258
C        0.824301   -0.930263   -0.001051
C        4.019789   -0.581215    0.050665
C        1.035745    0.506402   -0.004149
C        3.569230    0.715323    0.034607
C        2.228138    1.185737    0.010076
H        3.806849   -2.696786    0.061107
H        1.483370   -2.927904    0.022681
H        5.097102   -0.722955    0.069201
H        4.326375    1.494636    0.041571
O       -0.369825   -1.366167   -0.020105
N       -0.229361    1.276864   -0.028265
C       -0.319134    2.112543   -1.271302
H       -0.247500    1.465994   -2.148124
H       -1.283639    2.619678   -1.276714
H        0.482452    2.859537   -1.304195
H        2.149709    2.269944    0.001804
C       -0.348135    2.146345    1.188187
H       -1.312754    2.652308    1.155949
H       -0.297583    1.524234    2.083882
H        0.451592    2.895406    1.220167
Ni      -1.745269   -0.025340   -0.039125
H       -2.697532    1.086888   -0.052983
C       -3.130419   -1.580610   -0.369178
C       -3.741236   -0.719601    0.504940
H       -2.553292   -2.428870   -0.016403
H       -3.363942   -1.552030   -1.431406
H       -3.634473   -0.838266    1.581175
H       -4.504035   -0.022832    0.176457

28
Ni-N-t_093, G=-689.154544 a.u., freq(imag)=i81.19
C        3.381529   -1.413274    0.049112
C        2.079135   -1.900268    0.036065
C        0.980832   -1.009685    0.012363
C        1.264912    0.372041    0.001229
C        2.571286    0.858438    0.013097
C        3.642312   -0.036160    0.037465
H        4.211438   -2.116068    0.067866
H        1.873283   -2.966684    0.044457
H        2.762754    1.929152    0.003626
H        4.662824    0.334473    0.046858
O       -0.270878   -1.426379    0.002451
N        0.071970    1.244550   -0.024591
C        0.029572    2.116603    1.182241
H        0.909832    2.771476    1.217615
H       -0.877012    2.723962    1.156106
H        0.019931    1.487381    2.074173
C        0.056583    2.082912   -1.256207
H        0.937789    2.736507   -1.289259
H        0.067173    1.429218   -2.130368
H       -0.849935    2.690659   -1.268060
Ni      -1.488959    0.015253   -0.034656
H       -2.373846    1.213346   -0.052816
C       -2.915306   -1.511933   -0.295224
C       -3.549784   -0.509619    0.391163
H       -2.391969   -2.312388    0.213361
H       -3.045813   -1.620088   -1.369353
H       -3.551704   -0.484235    1.478231
H       -4.247093    0.161074   -0.097367

32
Ni-N-t_094, G=-728.800366 a.u., freq(imag)=i87.64
C        2.198302    1.703178   -0.231195
C        1.121539    0.850512   -0.004791
C        1.279448   -0.540146   -0.012250
C        2.550098   -1.073342   -0.235183
C        3.638840   -0.229108   -0.461495
C        3.461408    1.152912   -0.461395
H        2.065215    2.778525   -0.242597
H        2.703998   -2.146601   -0.231794
H        4.620360   -0.656032   -0.638637
H        4.302818    1.813484   -0.644118
C        0.117084   -1.829686    1.690968
H       -0.781812   -2.414905    1.892539
H        1.006230   -2.443479    1.875361
H        0.142480   -0.959744    2.350047
C       -0.322814    2.647866    0.761324
H       -1.320132    2.705830    1.192387
H        0.425109    2.814483    1.539970
H       -0.212608    3.383613   -0.039700
N        0.094200   -1.372437    0.261568
C        0.042275   -2.564823   -0.643852
H        0.906952   -3.216309   -0.483770
H       -0.865727   -3.127414   -0.429509
H        0.026913   -2.229578   -1.682207
O       -0.176241    1.307888    0.232828
Ni      -1.505654   -0.218109   -0.001054
H       -2.288523   -1.428381    0.014089
C       -3.181042    1.056185   -0.147544
C       -3.314861    0.127975   -1.148581
H       -2.742096    2.025542   -0.361697
H       -3.728035    0.954111    0.787371
H       -2.911281    0.310002   -2.142830
H       -3.982682   -0.721287   -1.055008

36
Ni-N-t_095, G=-1034.856925 a.u., freq(imag)=i71.51
C        1.208719   -0.938997    0.014641
C        1.509390    0.430639    0.015986
C        2.847287    0.852756    0.071739
C        3.879721   -0.079069    0.127343
C        3.576224   -1.442743    0.126520
C        2.250996   -1.871959    0.069254
H        3.082671    1.913655    0.073076
H        4.912235    0.252794    0.171442
H        4.373713   -2.178165    0.169578
H        2.043971   -2.937046    0.066340
N       -0.203628   -1.391787   -0.058058
P        0.096294    1.578226   -0.049419
C       -0.392403   -2.171993   -1.320459
H        0.269535   -3.044510   -1.354791
H       -1.424271   -2.516903   -1.387779
H       -0.172901   -1.528214   -2.174773
C       -0.509140   -2.246071    1.129494
H       -1.550366   -2.569395    1.088559
H        0.125835   -3.138373    1.161792
H       -0.348730   -1.664729    2.040059
C        0.319115    2.635475   -1.537110
H       -0.492226    3.367886   -1.582260
H        1.277470    3.163445   -1.501123
H        0.284330    2.020829   -2.440689
C        0.268165    2.723801    1.377629
H        1.228776    3.247914    1.347367
H       -0.541514    3.458751    1.346508
H        0.195904    2.164914    2.314582
Ni      -1.567329    0.213899   -0.042105
H       -2.211924    1.534515   -0.051362
C       -3.400300   -0.961663   -0.360243
C       -3.671229   -0.123151    0.678420
H       -3.121229   -1.994327   -0.183008
H       -3.670713   -0.696419   -1.380411
H       -3.525696   -0.437328    1.710296
H       -4.187946    0.818499    0.533964

30
Ni-N-t_096, G=-1050.567944 a.u., freq(imag)=i91.81
C        3.524983   -1.569538    0.064928
C        2.170829   -1.808453    0.030030
C        1.038089   -0.926495   -0.003214
C        4.215445   -0.333643    0.073331
C        1.129160    0.509643   -0.007650
C        3.654082    0.920721    0.046399
C        2.281633    1.271027    0.008967
H        4.151278   -2.457914    0.087655
H        1.888273   -2.857959    0.028232
H        5.300486   -0.387902    0.102008
H        4.340129    1.763382    0.054654
N       -0.156234    1.260031   -0.043612
C       -0.232074    2.076067   -1.305949
H       -0.173507    1.407709   -2.167410
H       -1.187007    2.599435   -1.321102
H        0.581110    2.808388   -1.358306
H        2.124838    2.345184   -0.008401
C       -0.266355    2.151967    1.162838
H       -1.221696    2.672603    1.117487
H       -0.233171    1.538039    2.065139
H        0.542961    2.889536    1.195187
S       -0.484142   -1.703300   -0.042759
Ni      -1.820036    0.116518   -0.038540
H       -2.612425    1.358860   -0.070317
C       -3.500545   -1.129920   -0.436924
C       -3.798194   -0.376120    0.672164
H       -3.145630   -2.151016   -0.342337
H       -3.835374   -0.822054   -1.424970
H       -3.596004   -0.752643    1.672979
H       -4.425666    0.504886    0.608543

28
Ni-N-t_097, G=-1012.128723 a.u., freq(imag)=i94.87
C        1.227005   -0.980315    0.009228
C        1.354481    0.416082    0.002806
C        2.615549    1.020678    0.032651
C        3.770777    0.242381    0.073657
C        3.657385   -1.151476    0.082088
C        2.404376   -1.752983    0.049008
H        2.707065    2.103228    0.024342
H        4.745868    0.719833    0.098375
H        4.550383   -1.770448    0.113769
H        2.314105   -2.835229    0.053771
N        0.122880    1.241032   -0.046245
C        0.122375    2.060200   -1.296626
H       -0.782348    2.668032   -1.325977
H        1.005020    2.710299   -1.336565
H        0.135708    1.387704   -2.156514
C        0.068882    2.135794    1.148971
H       -0.838282    2.738902    1.101072
H        0.047324    1.518709    2.049362
H        0.946048    2.793431    1.187165
S       -0.361841   -1.743799   -0.035083
Ni      -1.571918    0.155401   -0.047909
H       -2.300526    1.458055   -0.121043
C       -3.250124   -1.087804   -0.389304
C       -3.559574   -0.207545    0.623150
H       -2.927175   -2.099496   -0.174215
H       -3.549866   -0.883210   -1.414297
H       -3.401984   -0.483657    1.663451
H       -4.175131    0.666097    0.450036

32
Ni-N-t_098, G=-1051.785198 a.u., freq(imag)=i79.44
C        1.291321    0.806636   -0.253681
C        1.378710   -0.566185    0.006302
C        2.644764   -1.160596    0.069750
C        3.795357   -0.399024   -0.129141
C        3.700001    0.966704   -0.403485
C        2.446299    1.568045   -0.472634
H        2.745722   -2.221160    0.274356
H        4.767522   -0.878989   -0.076870
H        4.594681    1.557592   -0.571339
H        2.356332    2.625471   -0.702475
N        0.156047   -1.377205    0.207100
C        0.158583   -1.954048    1.594244
H       -0.739610   -2.556763    1.728979
H        1.044212   -2.578251    1.752887
H        0.163134   -1.140408    2.322269
C        0.123817   -2.491436   -0.802601
H       -0.770171   -3.091738   -0.636510
H        0.094808   -2.064026   -1.806743
H        1.010038   -3.127090   -0.709710
S       -0.313603    1.598455   -0.346680
C       -0.380416    2.495770    1.261162
H        0.408184    3.250307    1.274886
H       -1.352127    2.992410    1.312211
H       -0.264097    1.808113    2.100183
Ni      -1.550680   -0.341029   -0.018487
H       -2.232886   -1.602904    0.244644
C       -3.370485    0.779777    0.054065
C       -3.506306   -0.167828   -0.928570
H       -3.107076    1.802304   -0.197831
H       -3.762586    0.605319    1.053669
H       -3.256388    0.059402   -1.963360
H       -4.045217   -1.092525   -0.756919

22
Ni-N-t_099, G=-1053.289359 a.u., freq(imag)=i115.95
C       -3.175938    1.687466    0.044544
C       -4.042264    0.561914    0.043768
C       -3.695656   -0.768411    0.024636
C       -1.804942    1.744352    0.026763
C       -2.395923   -1.335650    0.001801
C       -0.814092    0.698543    0.003485
C       -1.178256   -0.705942   -0.006403
H       -3.676230    2.652644    0.061041
H       -5.105380    0.786291    0.059920
H       -4.508211   -1.489400    0.027252
H       -1.348094    2.730519    0.030428
H       -2.366561   -2.422380   -0.010186
O        0.405723    1.049228   -0.007951
Cl       0.238757   -1.785435   -0.033499
Ni       1.887416   -0.195093   -0.054800
H        2.906191   -1.236330   -0.116000
C        3.217872    1.334224   -0.394045
C        3.812373    0.517796    0.547627
H        2.613176    2.185773   -0.097008
H        3.516595    1.280091   -1.438833
H        3.648108    0.674568    1.612026
H        4.629065   -0.146340    0.285783

22
Ni-N-t_100, G=-692.923901 a.u., freq(imag)=i127.32
C       -3.179093    1.480033    0.058259
C       -3.963803    0.294564    0.050047
C       -3.534815   -1.012894    0.017900
C       -1.814104    1.644997    0.037638
C       -2.199661   -1.489423   -0.014709
C       -0.769264    0.662593    0.003085
C       -1.056124   -0.750760   -0.018641
H       -3.751420    2.404144    0.084578
H       -5.039286    0.447782    0.071515
H       -4.300119   -1.783498    0.016475
H       -1.429586    2.661486    0.048785
H       -2.056036   -2.567085   -0.038706
O        0.446992    1.033828   -0.009517
F        0.117936   -1.489587   -0.053417
Ni       1.828316   -0.330579   -0.067497
H        2.733484   -1.464738   -0.166225
C        3.306449    1.032747   -0.380204
C        3.783003    0.148657    0.575097
H        2.798247    1.948947   -0.093201
H        3.629142    0.950332   -1.415952
H        3.613194    0.324299    1.635911
H        4.536649   -0.592864    0.332799

26
Ni-N-t_101, G=-708.196093 a.u., freq(imag)=i117.72
C        3.190753   -1.688610    0.037840
C        3.982755   -0.516040    0.050074
C        3.544390    0.788793    0.038754
C        1.821904   -1.820878    0.014023
C        2.219025    1.287642    0.012405
C        0.786371   -0.834302   -0.002895
C        1.026693    0.603440   -0.006028
H        3.744759   -2.624150    0.048453
H        5.058329   -0.667420    0.069906
H        4.312914    1.556837    0.051022
H        1.418832   -2.830091    0.007718
H        2.155665    2.369866    0.007650
O       -0.181648    1.276406   -0.031408
O       -0.422887   -1.237025   -0.016584
C       -0.215854    2.731868   -0.063777
H        0.251023    3.128188    0.841011
H        0.290651    3.088697   -0.963617
H       -1.269595    2.992248   -0.092899
Ni      -1.793533    0.105414   -0.045188
H       -2.746329    1.214636   -0.078131
C       -3.209938   -1.353302   -0.367352
C       -3.780821   -0.463661    0.520171
H       -2.670448   -2.228098   -0.018168
H       -3.471284   -1.324623   -1.423049
H       -3.663642   -0.588226    1.594786
H       -4.547352    0.235799    0.205219

24
Ni-N-t_102, G=-935.647553 a.u., freq(imag)=i65.87
C        3.309809   -1.680115    0.067599
C        1.994188   -2.041913    0.020790
C        0.979240   -1.026840   -0.024809
C        1.421196    0.398275   -0.005433
C        2.821533    0.712361    0.045183
C        3.733759   -0.298822    0.080320
H        4.074148   -2.451563    0.095894
H        1.676483   -3.078808    0.009676
H        3.144157    1.748410    0.058294
H        4.795281   -0.077688    0.120319
O       -0.253456   -1.320638   -0.081510
C        0.434503    3.208985   -0.014433
H        1.505446    3.407740   -0.095693
H       -0.094266    3.692033   -0.843603
H        0.051022    3.634766    0.920379
P        0.065310    1.424100   -0.046436
Ni      -1.633691    0.097158   -0.061318
H       -2.510722    1.264976   -0.024455
C       -3.138867   -1.418610   -0.431030
C       -3.585627   -0.720967    0.653087
H       -2.515774   -2.300761   -0.318425
H       -3.504889   -1.190088   -1.430458
H       -3.308577   -1.013912    1.664557
H       -4.339371    0.053977    0.561394

30
Ni-N-t_103, G=-1014.253742 a.u., freq(imag)=i65.10
C       -3.254456   -1.994384   -0.040449
C       -1.887796   -2.069601   -0.023909
C       -0.890138   -1.022959   -0.001046
C       -4.104136   -0.851095   -0.041209
C       -1.193038    0.402442    0.000118
C       -3.738114    0.471294   -0.027773
C       -2.423084    1.016402   -0.010458
H       -3.772399   -2.950471   -0.054457
H       -1.442865   -3.061336   -0.026019
H       -5.170671   -1.060597   -0.054697
H       -4.542590    1.201990   -0.031768
O        0.323983   -1.407497    0.017413
C        0.251368    2.520713    1.479987
H        0.216780    1.925830    2.396734
H        1.146377    3.149532    1.511170
H       -0.633138    3.163946    1.430003
H       -2.407840    2.105627   -0.005047
C        0.278725    2.522747   -1.443198
H        1.174266    3.151496   -1.456246
H        0.261578    1.929128   -2.361241
H       -0.606611    3.165920   -1.409229
P        0.370846    1.410912    0.018595
Ni       1.834531   -0.176537    0.038386
H        2.806688    0.923044    0.050549
C        3.127321   -1.879647    0.439907
C        3.747870   -1.167827   -0.541354
H        2.436995   -2.683849    0.206242
H        3.410942   -1.757889    1.483332
H        3.554468   -1.368949   -1.593325
H        4.559467   -0.482595   -0.322734

20
Ni-N-t_104, G=-952.593574 a.u., freq(imag)=i75.49
C       -1.031493    0.790977   -0.020992
C       -1.360456   -0.685405   -0.008230
C       -2.728681   -1.090924    0.041277
C       -3.703664   -0.135192    0.078982
C       -3.394163    1.287030    0.072712
C       -2.116201    1.745340    0.028554
H       -2.969986   -2.148771    0.049111
H       -4.747401   -0.432090    0.116794
H       -4.221648    1.989510    0.104664
H       -1.866683    2.800748    0.022409
O        0.167303    1.137561   -0.076994
S       -0.074653   -1.750803   -0.049928
Ni       1.575770   -0.264048   -0.070882
H        2.475773   -1.404762   -0.041752
C        3.081162    1.215099   -0.422135
C        3.521281    0.515044    0.666751
H        2.485439    2.116561   -0.309958
H        3.451700    0.983349   -1.419234
H        3.249884    0.813894    1.677899
H        4.270688   -0.264569    0.578055

22
Ni-N-t_105, G=-991.546449 a.u., freq(imag)=i79.71
C       -3.191288    1.646128    0.035834
C       -4.033153    0.524182    0.036891
C       -3.642448   -0.807803    0.020215
C       -1.809544    1.711477    0.019689
C       -2.353620   -1.356857   -0.000277
C       -0.817318    0.687896    0.004864
C       -1.091693   -0.753783   -0.008500
H       -3.695858    2.610518    0.048649
H       -5.102242    0.720858    0.051299
H       -4.447826   -1.539720    0.023237
H       -1.367368    2.704829    0.020835
H       -2.322386   -2.444411   -0.010662
O        0.403756    1.072644    0.003304
S        0.310422   -1.783134   -0.034547
Ni       1.832351   -0.211504   -0.039730
H        2.781465   -1.335211   -0.072994
C        3.140770    1.421196   -0.272561
C        3.857281    0.454517    0.383700
H        2.577908    2.175517    0.266522
H        3.251626    1.568040   -1.344317
H        3.877375    0.403676    1.469384
H        4.590773   -0.154724   -0.132337

26
Ni-N-t_106, G=-1031.184700 a.u., freq(imag)=i86.31
C       -3.223951   -1.806227    0.212703
C       -4.070283   -0.685085   -0.011414
C       -3.699236    0.613644   -0.260507
C       -1.856004   -1.881550    0.234824
C       -2.386143    1.147694   -0.354886
C       -0.851367   -0.861819    0.044590
C       -1.163237    0.537678   -0.201191
H       -3.742487   -2.745171    0.391159
H       -5.137419   -0.889344    0.015989
H       -4.500004    1.331581   -0.415234
H       -1.414203   -2.855907    0.426737
H       -2.352830    2.210060   -0.589162
O        0.360616   -1.240282    0.103085
S        0.310517    1.575035   -0.427161
C        0.300956    2.605087    1.102478
H        0.306950    1.978895    1.995076
H        1.210610    3.207754    1.059487
H       -0.573050    3.258676    1.086371
Ni       1.838781   -0.001155   -0.079024
H        2.841378    1.058405   -0.191309
C        3.144492   -1.552185    0.499000
C        3.784874   -0.893785   -0.518228
H        2.506971   -2.408436    0.303538
H        3.403143   -1.355811    1.537438
H        3.640848   -1.183254   -1.557261
H        4.590402   -0.194120   -0.324451

20
Ni-N-t_107, G=-1014.841836 a.u., freq(imag)=i122.11
C       -1.342171    0.633105    0.012266
C       -1.201175   -0.768522   -0.029177
C       -2.418963   -1.492935   -0.014331
C       -3.645548   -0.842079    0.034410
C       -3.728999    0.556741    0.070397
C       -2.554572    1.308559    0.058175
H       -2.353540   -2.576314   -0.044862
H       -4.557300   -1.434025    0.043983
H       -4.691757    1.056440    0.109001
H       -2.578040    2.393549    0.086065
O       -0.042106   -1.392607   -0.086994
Cl       0.197442    1.543916   -0.005312
Ni       1.533889   -0.435259   -0.065524
H        2.176037   -1.727928   -0.168250
C        3.245046    0.760615   -0.204764
C        3.618577   -0.407295    0.420777
H        2.987657    1.641230    0.376909
H        3.442386    0.916447   -1.262588
H        3.607546   -0.497681    1.503932
H        4.165286   -1.179332   -0.109774

20
Ni-N-t_108, G=-654.476721 a.u., freq(imag)=i17.45
C       -1.152320    0.666266   -0.000007
C       -1.142024   -0.734755   -0.000049
C       -2.418133   -1.338391   -0.000005
C       -3.572854   -0.556023    0.000070
C       -3.514636    0.842938    0.000105
C       -2.266142    1.476417    0.000061
H       -2.468728   -2.422957   -0.000037
H       -4.541505   -1.049275    0.000102
H       -4.422937    1.436793    0.000168
H       -2.161586    2.556895    0.000084
O       -0.008862   -1.420998   -0.000148
F        0.137864    1.240477   -0.000061
Ni       1.477343   -0.332827   -0.000048
H        2.274580   -1.547216    0.000041
C        2.961135    1.109639   -0.000231
C        3.636654   -0.085707    0.000440
H        2.780865    1.652371    0.924889
H        2.781479    1.651618   -0.925914
H        4.015854   -0.518511    0.921073
H        4.016417   -0.519187   -0.919641

24
Ni-N-t_109, G=-669.734473 a.u., freq(imag)=i110.16
C        2.068701   -1.781729    0.027684
C        0.970359   -0.902711    0.012585
C        1.264845    0.478660    0.005540
C        2.553318    0.988489    0.014422
C        3.626626    0.085899    0.032420
C        3.374447   -1.287045    0.039223
H        1.868386   -2.849105    0.031997
H        2.739784    2.057426    0.007708
H        4.644480    0.463458    0.039850
H        4.206553   -1.986606    0.052642
O       -0.290580   -1.305843    0.007606
O        0.088719    1.258217   -0.013871
C        0.213477    2.682707   -0.058642
H       -0.799357    3.078373   -0.073817
H        0.747880    3.038090    0.828891
H        0.752902    2.982172   -0.963559
Ni      -1.506504    0.129151   -0.038240
H       -2.406605    1.314169   -0.065608
C       -2.943473   -1.311406   -0.286718
C       -3.556228   -0.271236    0.383648
H       -2.466696   -2.127686    0.243085
H       -3.091005   -1.443821   -1.355832
H       -3.571302   -0.236166    1.470289
H       -4.260446    0.384698   -0.115791

28
Ni-N-t_110, G=-975.796336 a.u., freq(imag)=i64.03
C       -3.353481   -1.764083   -0.047442
C       -2.013767   -2.124727   -0.032899
C       -0.999565   -1.132752   -0.009820
C       -1.419943    0.228183   -0.003135
C       -2.779452    0.574448   -0.017677
C       -3.754842   -0.416405   -0.039628
H       -4.110844   -2.544989   -0.064510
H       -1.710367   -3.167640   -0.038554
H       -3.074200    1.622923   -0.012001
H       -4.808608   -0.154473   -0.050686
O        0.275329   -1.465142    0.002703
C       -0.147241    2.494194   -1.418982
H       -1.094794    3.043291   -1.391152
H        0.683712    3.206150   -1.407966
H       -0.100529    1.914994   -2.345159
C       -0.164340    2.468853    1.475715
H       -1.111171    3.018994    1.445162
H       -0.129911    1.873329    2.392031
H        0.666926    3.180342    1.488256
P       -0.006133    1.348354    0.019195
Ni       1.606078   -0.094640    0.030408
H        2.477585    1.112754    0.037097
C        2.980626   -1.733731    0.374353
C        3.622057   -0.861381   -0.452899
H        2.348561   -2.527064   -0.007058
H        3.164821   -1.724785    1.446427
H        3.530812   -0.938260   -1.534223
H        4.366885   -0.165407   -0.084155

22
Ni-N-t_111, G=-991.536418 a.u., freq(imag)=i102.29
C       -3.505934    1.197162    0.058781
C       -4.120232   -0.048107    0.048092
C       -3.483163   -1.296221    0.009844
C       -2.143007    1.518456    0.038471
C       -2.132412   -1.594323   -0.025800
C       -0.998599    0.711711    0.007964
C       -0.981525   -0.754882   -0.030006
H       -4.173725    2.056027    0.087217
H       -5.207090   -0.058646    0.069974
H       -4.143881   -2.161115    0.005922
H       -1.926829    2.584243    0.052705
H       -1.864378   -2.647544   -0.054769
O        0.149219   -1.360635   -0.070404
S        0.555201    1.477199    0.010523
Ni       1.791352   -0.452724   -0.073490
H        2.432531   -1.774320   -0.214806
C        3.518788    0.678484   -0.376231
C        3.777334   -0.261336    0.600245
H        3.255442    1.698037   -0.117117
H        3.817392    0.504274   -1.407170
H        3.640015   -0.023125    1.652848
H        4.348200   -1.157309    0.389621

24
Ni-N-t_112, G=-992.732318 a.u., freq(imag)=i82.36
C       -1.398417    0.412457   -0.221710
C       -1.020572   -0.922541    0.073171
C       -2.076657   -1.850870    0.258033
C       -3.401721   -1.454730    0.136626
C       -3.747219   -0.129240   -0.174234
C       -2.733191    0.805126   -0.363142
H       -1.814048   -2.878729    0.490615
H       -4.188641   -2.191797    0.279992
H       -4.788101    0.162361   -0.275088
H       -2.970860    1.835051   -0.619702
O        0.238981   -1.288176    0.165327
S       -0.032080    1.541942   -0.468884
C       -0.016918    2.502692    1.103825
H        0.861284    3.151837    1.081084
H       -0.925440    3.107193    1.149769
H        0.032656    1.829303    1.960706
Ni       1.571422    0.033247   -0.103188
H        2.517699    1.159230   -0.303894
C        2.909463   -1.477292    0.478818
C        3.585527   -0.699929   -0.426158
H        2.318886   -2.331866    0.170478
H        3.068539   -1.352749    1.547456
H        3.549067   -0.914159   -1.491727
H        4.338799    0.013697   -0.112261

24
Ni-N-t_113, G=-1054.474179 a.u., freq(imag)=i132.11
C        3.701548    0.469469    0.342394
C        2.528353    1.215474    0.198847
C        1.320101    0.556965   -0.025198
C        1.313756   -0.838148   -0.088126
C        2.472358   -1.589440    0.052308
C        3.679913   -0.922184    0.267998
H        4.636631    0.991313    0.517420
H        2.568496    2.295468    0.268397
H        2.429846   -2.671802   -0.004458
H        4.594326   -1.494574    0.381283
O        0.102814    1.221801   -0.195084
C        0.156148    2.658381   -0.449953
H       -0.845120    2.944711   -0.759361
H        0.437856    3.182034    0.466094
H        0.871617    2.848631   -1.252068
Cl      -0.233893   -1.666470   -0.358432
Ni      -1.599795    0.246548   -0.002796
H       -2.321275    1.480225    0.192655
C       -3.346031   -0.869465   -0.155455
C       -3.529923   -0.008094    0.907449
H       -3.014295   -1.890609    0.013397
H       -3.773894   -0.648336   -1.131113
H       -3.257170   -0.296240    1.920895
H       -4.156439    0.873658    0.817559

24
Ni-N-t_114, G=-694.112642 a.u., freq(imag)=i126.37
C        3.647068    0.187324    0.088740
C        2.542610    1.047764    0.053642
C        1.265452    0.496590   -0.001492
C        1.140424   -0.888216   -0.018378
C        2.206796   -1.758674    0.013939
C        3.488336   -1.198198    0.069273
H        4.642313    0.617071    0.132018
H        2.691127    2.120596    0.069443
H        2.040318   -2.830276   -0.002985
H        4.354927   -1.849687    0.097270
O        0.070125    1.215365   -0.045641
F       -0.166108   -1.382831   -0.073543
C        0.153999    2.668222   -0.099708
H       -0.870576    3.023606   -0.165048
H        0.630109    3.035424    0.812107
H        0.718903    2.961755   -0.987123
Ni      -1.558765    0.123153   -0.044263
H       -2.444356    1.263421   -0.033983
C       -3.057199   -1.253600   -0.285645
C       -3.623759   -0.264390    0.491674
H       -2.599623   -2.127255    0.174391
H       -3.269988   -1.313320   -1.351278
H       -3.570247   -0.297353    1.577705
H       -4.325888    0.449348    0.071577

32
Ni-N-t_115, G=-1015.425412 a.u., freq(imag)=i65.87
C       -2.699008   -1.410818    0.107392
C       -1.450418   -0.800709   -0.007024
C       -1.324585    0.597830    0.004517
C       -2.484369    1.377228    0.118328
C       -3.739468    0.781685    0.226402
C       -3.837782   -0.609100    0.223774
H       -2.808913   -2.487248    0.113072
H       -2.404427    2.460845    0.125914
H       -4.629471    1.395659    0.316602
H       -4.808076   -1.087455    0.314268
C        0.504104    2.512973    1.258492
H        1.489094    2.990006    1.220287
H       -0.259915    3.293758    1.189295
H        0.400187    2.000262    2.218980
C       -0.415479   -2.985958   -0.352863
H        0.579368   -3.361158   -0.569493
H       -0.807809   -3.450208    0.554939
H       -1.082474   -3.155654   -1.200803
C        0.374558    2.329093   -1.646921
H       -0.407357    3.094564   -1.616741
H        1.345667    2.825201   -1.745680
H        0.217287    1.694341   -2.523444
O       -0.266234   -1.550428   -0.142241
P        0.353774    1.296651   -0.118998
Ni       1.537975   -0.713009    0.006979
H        2.138062   -2.058251    0.091175
C        3.434404    0.106281   -0.360037
C        3.414131   -0.372525    0.932242
H        3.291837    1.160701   -0.571690
H        3.835668   -0.499814   -1.168949
H        3.170290    0.280883    1.767634
H        3.844414   -1.334406    1.186309

26
Ni-N-t_116, G=-1031.153984 a.u., freq(imag)=i102.73
C       -3.508502   -1.445315   -0.098722
C       -4.180694   -0.224591    0.106204
C       -3.603366    1.021431    0.238017
C       -2.151521   -1.694154   -0.175934
C       -2.240747    1.380386    0.172294
C       -1.017055   -0.835785   -0.096549
C       -1.109942    0.602282   -0.009162
H       -4.142361   -2.323635   -0.191690
H       -5.264379   -0.272024    0.167369
H       -4.281119    1.854377    0.404031
H       -1.881885   -2.738176   -0.311733
H       -2.070464    2.443217    0.293091
O        0.120549    1.231495   -0.092455
C        0.180135    2.681059   -0.289281
H       -0.494246    2.961880   -1.100628
H       -0.074363    3.190462    0.642713
H        1.210077    2.889484   -0.560394
S        0.513024   -1.609796   -0.124407
Ni       1.844200    0.221939    0.103263
H        2.592031    1.461160    0.363019
C        3.493338   -0.963769    0.570430
C        3.872773   -0.095708   -0.435841
H        3.198257   -1.983748    0.346038
H        3.727901   -0.743603    1.609454
H        3.787962   -0.384951   -1.481736
H        4.475697    0.781010   -0.229473

24
Ni-N-t_117, G=-992.711927 a.u., freq(imag)=i118.37
C        3.753043    0.375607    0.039367
C        2.592679    1.155115    0.006649
C        1.350460    0.524413   -0.002009
C        1.222001   -0.873560    0.016144
C        2.404676   -1.629419    0.046595
C        3.655947   -1.015230    0.059837
H        4.722656    0.864446    0.047636
H        2.678590    2.234829   -0.011141
H        2.324035   -2.712297    0.059673
H        4.554526   -1.625508    0.084807
O        0.139002    1.241784   -0.033312
C        0.227497    2.679044   -0.048886
H       -0.795113    3.043816   -0.056182
H        0.751661    3.027100    0.846556
H        0.755660    3.009780   -0.948547
S       -0.367888   -1.642429   -0.005204
Ni      -1.580425    0.256799   -0.072923
H       -2.311142    1.547032   -0.222829
C       -3.241106   -0.941779   -0.356237
C       -3.556920    0.029081    0.581804
H       -2.957064   -1.941170   -0.047912
H       -3.537415   -0.822619   -1.395523
H       -3.425916   -0.166648    1.643875
H       -4.184067    0.875831    0.331594

28
Ni-N-t_118, G=-1032.365785 a.u., freq(imag)=i104.52
C       -3.720661    0.589082   -0.385020
C       -2.574048    1.315373   -0.046029
C       -1.356903    0.647327    0.057939
C       -1.280470   -0.733025   -0.180700
C       -2.432152   -1.442783   -0.529718
C       -3.657643   -0.782392   -0.624984
H       -4.667081    1.113940   -0.468621
H       -2.648577    2.382720    0.120501
H       -2.361365   -2.507121   -0.732182
H       -4.551098   -1.334575   -0.896466
O       -0.162534    1.294931    0.398102
C       -0.250002    2.667023    0.879549
H        0.739525    2.915703    1.252435
H       -0.524789    3.330298    0.056070
H       -0.984919    2.714281    1.685751
S        0.303730   -1.563795   -0.085306
C        0.348707   -2.117826    1.672102
H        1.319311   -2.593544    1.832536
H        0.224975   -1.272564    2.350763
H       -0.444280   -2.851875    1.826247
Ni       1.552914    0.434486   -0.076575
H        2.213839    1.732150   -0.035705
C        3.372188   -0.585032   -0.216554
C        3.345188    0.355706   -1.225590
H        3.108098   -1.618549   -0.418160
H        3.906096   -0.385420    0.710228
H        2.960951    0.106927   -2.213396
H        3.903100    1.282565   -1.151774

28
Ni-N-t_119, G=-1360.545227 a.u., freq(imag)=i64.71
C       -3.916023    0.005479   -0.071296
C       -2.799855    0.840062   -0.040094
C       -1.500123    0.305996   -0.007951
C       -1.383264   -1.086521   -0.008220
C       -2.475569   -1.944391   -0.038902
C       -3.753440   -1.381504   -0.070836
H       -4.911299    0.437337   -0.096212
H       -2.940896    1.917396   -0.041127
H       -2.337782   -3.020102   -0.037801
H       -4.620258   -2.034364   -0.095219
P       -0.003307    1.365256    0.034679
C       -0.178983    2.440257    1.514008
H        0.658474    3.143323    1.545925
H       -1.118224    3.001172    1.481554
H       -0.157752    1.829737    2.420888
C       -0.130093    2.486967   -1.414493
H        0.710289    3.187077   -1.397419
H       -0.082654    1.905499   -2.339268
H       -1.067584    3.051358   -1.393639
Cl       0.244303   -1.837400    0.035525
Ni       1.720226    0.014027    0.042057
H        2.362637    1.313894    0.098211
C        3.431976   -1.299899    0.413828
C        3.786605   -0.476524   -0.612994
H        3.050445   -2.300192    0.225117
H        3.693317   -1.062091    1.442953
H        3.640211   -0.771790   -1.650254
H        4.363805    0.426412   -0.443730

30
Ni-N-t_120, G=-1337.216775 a.u., freq(imag)=i46.21
C       -3.569570   -1.794533   -0.036249
C       -2.206431   -1.977766   -0.018599
C       -1.124982   -1.031752   -0.000585
C       -4.322803   -0.592249   -0.041244
C       -1.300318    0.399918    0.000437
C       -3.838672    0.694054   -0.029331
C       -2.482790    1.114537   -0.010418
H       -4.157309   -2.709294   -0.047620
H       -1.878214   -3.013895   -0.017824
H       -5.403410   -0.709230   -0.055899
H       -4.573519    1.494829   -0.035371
C        0.164340    2.468083    1.496134
H        0.148118    1.861392    2.405810
H        1.050559    3.108580    1.525496
H       -0.730643    3.097258    1.463585
H       -2.374691    2.197740   -0.004160
C        0.185244    2.496486   -1.433170
H        1.073294    3.135198   -1.437238
H        0.181012    1.907643   -2.354644
H       -0.708528    3.127427   -1.401523
S        0.443011   -1.741357    0.022244
P        0.296709    1.375047    0.021538
Ni       1.931444   -0.022422    0.025880
H        2.688691    1.255618    0.044332
C        3.614167   -1.332388    0.558968
C        3.857104   -0.841488   -0.688901
H        3.169894   -2.312637    0.706228
H        4.005909   -0.834817    1.443279
H        3.567648   -1.399204   -1.577208
H        4.470211    0.039807   -0.843104

28
Ni-N-t_121, G=-1298.776575 a.u., freq(imag)=i60.22
C       -3.922895   -0.089204   -0.050442
C       -2.834341    0.779357   -0.026666
C       -1.525451    0.277362   -0.006490
C       -1.283800   -1.113772   -0.008477
C       -2.395505   -1.978249   -0.032147
C       -3.691037   -1.470388   -0.053285
H       -4.936464    0.300669   -0.066792
H       -3.006014    1.854222   -0.024354
H       -2.228980   -3.051357   -0.033417
H       -4.532679   -2.158566   -0.071610
P       -0.034189    1.322925    0.025910
C       -0.214123    2.427299    1.492085
H        0.615385    3.139705    1.514415
H       -1.163813    2.972022    1.462237
H       -0.179991    1.822188    2.402272
C       -0.185025    2.471771   -1.408862
H        0.646103    3.182576   -1.392099
H       -0.133371    1.895209   -2.336602
H       -1.134018    3.017943   -1.381754
S        0.363365   -1.777373    0.018756
Ni       1.710114    0.045105    0.032121
H        2.386917    1.386154    0.074343
C        3.393568   -1.241502    0.514005
C        3.669272   -0.595094   -0.657854
H        2.981719   -2.244821    0.526590
H        3.731751   -0.841286    1.466952
H        3.436530   -1.056105   -1.615000
H        4.268758    0.307116   -0.684527

32
Ni-N-t_122, G=-1338.439845 a.u., freq(imag)=i63.30
C        3.946338    0.187838   -0.056999
C        2.823336    1.005628    0.062341
C        1.532806    0.459526   -0.011980
C        1.394213   -0.924040   -0.211711
C        2.518092   -1.743872   -0.354749
C        3.793231   -1.185110   -0.266384
H        4.939383    0.621990    0.004455
H        2.956709    2.073328    0.214500
H        2.400889   -2.807225   -0.541591
H        4.666454   -1.821251   -0.372943
P        0.016005    1.482471    0.109267
C        0.165892    2.764357   -1.201247
H       -0.682343    3.451517   -1.129044
H        1.096139    3.331182   -1.094399
H        0.148112    2.290346   -2.186506
C        0.139236    2.407283    1.694405
H       -0.708646    3.094016    1.774843
H        0.104595    1.711295    2.537052
H        1.069859    2.981359    1.744325
S       -0.248326   -1.671438   -0.354676
C       -0.353307   -2.610216    1.224774
H       -0.291313   -1.940215    2.083548
H       -1.310771   -3.135330    1.220491
H        0.455911   -3.342270    1.252247
Ni      -1.661093    0.097234   -0.099024
H       -2.394980    1.369492    0.052507
C       -3.843628    0.133213   -0.176954
C       -3.332375   -1.141419   -0.319675
H       -4.140676    0.715294   -1.044536
H       -4.226814    0.477885    0.779095
H       -3.223735   -1.586306   -1.305733
H       -3.318023   -1.820849    0.529238

22
Ni-N-t_123, G=-1376.248388 a.u., freq(imag)=i94.18
C       -3.527277    1.462076    0.049868
C       -4.275383    0.261313    0.045133
C       -3.785677   -1.025933    0.019821
C       -2.162328    1.653895    0.031888
C       -2.434934   -1.441282   -0.005592
C       -1.063759    0.730624    0.006344
C       -1.279387   -0.688223   -0.009420
H       -4.115805    2.375889    0.069877
H       -5.356258    0.372876    0.062433
H       -4.513705   -1.832213    0.018873
H       -1.843239    2.692472    0.038942
H       -2.290194   -2.518425   -0.023629
S        0.490915    1.450079   -0.006866
Cl       0.187500   -1.706192   -0.040782
Ni       1.966552   -0.309163   -0.061663
H        2.795505   -1.517321   -0.164719
C        3.588859    0.938077   -0.451594
C        3.907487    0.179707    0.657658
H        3.204921    1.948467   -0.346796
H        3.944421    0.651847   -1.438996
H        3.692997    0.541148    1.661663
H        4.570158   -0.675691    0.587420

26
Ni-N-t_124, G=-1354.144744 a.u., freq(imag)=i75.30
C       -3.548600   -1.610578    0.163708
C       -4.290621   -0.418402   -0.018068
C       -3.793408    0.847045   -0.233014
C       -2.185246   -1.805483    0.173983
C       -2.438438    1.246958   -0.320283
C       -1.090102   -0.890143    0.021363
C       -1.267129    0.524329   -0.182509
H       -4.141964   -2.508807    0.315854
H       -5.372261   -0.521295    0.010360
H       -4.519552    1.644574   -0.364882
H       -1.867466   -2.832394    0.333604
H       -2.307862    2.305163   -0.536823
S        0.465621   -1.610871    0.097568
S        0.248123    1.506626   -0.412940
C        0.179910    2.661069    1.021175
H        0.175754    2.107848    1.960684
H        1.082577    3.270411    0.947213
H       -0.701443    3.298610    0.934610
Ni       1.930288    0.130216   -0.055373
H        2.734116    1.368461   -0.058956
C        3.546879   -1.130598    0.543219
C        3.914706   -0.523881   -0.630687
H        3.139482   -2.136952    0.551964
H        3.855604   -0.721414    1.502639
H        3.728427   -1.002124   -1.590358
H        4.558909    0.347877   -0.642836

20
Ni-N-t_125, G=-1337.827451 a.u., freq(imag)=i89.36
C        2.537469   -1.502661    0.036024
C        1.402389   -0.698036    0.011309
C        1.425852    0.700102   -0.004260
C        2.710971    1.285783    0.009713
C        3.864342    0.509841    0.036912
C        3.787474   -0.887471    0.049945
H        2.442443   -2.583678    0.045712
H        2.781424    2.369363   -0.002099
H        4.834456    0.999084    0.047443
H        4.687683   -1.493827    0.071258
S       -0.003175    1.744623   -0.045000
Cl      -0.189857   -1.508455   -0.006364
Ni      -1.667743    0.309804   -0.053783
H       -2.366419    1.573001   -0.169054
C       -3.277346   -1.068117   -0.213500
C       -3.767378    0.060764    0.394148
H       -2.949012   -1.917497    0.379546
H       -3.422168   -1.241243   -1.277013
H       -3.788982    0.157740    1.476460
H       -4.346889    0.791098   -0.159879

24
Ni-N-t_126, G=-1315.710450 a.u., freq(imag)=i98.49
C       -1.395248    0.580990   -0.200975
C       -1.481094   -0.799434    0.058351
C       -2.772020   -1.358999    0.149312
C       -3.908212   -0.574769   -0.020069
C       -3.801413    0.794313   -0.293684
C       -2.537129    1.368922   -0.391139
H       -2.867338   -2.422247    0.349349
H       -4.889459   -1.036849    0.052725
H       -4.690236    1.401289   -0.437448
H       -2.428867    2.426596   -0.617007
S        0.224314    1.339248   -0.317880
S       -0.065476   -1.848681    0.262649
C        0.391187    2.051535    1.371126
H        0.269138    1.266806    2.119854
H        1.388233    2.493554    1.449169
H       -0.361958    2.830663    1.507755
Ni       1.626541   -0.503943   -0.122393
H        2.290562   -1.800408   -0.002216
C        3.269893    0.679839   -0.774951
C        3.704143   -0.113272    0.259461
H        2.986177    1.714736   -0.610173
H        3.423928    0.385505   -1.810281
H        3.708341    0.248547    1.285276
H        4.266288   -1.021600    0.079099

24
Ni-N-t_127, G=-1377.469658 a.u., freq(imag)=i91.81
C        2.519224   -1.682892    0.255855
C        1.395546   -0.880690    0.093195
C        1.487047    0.480174   -0.207167
C        2.761093    1.041168   -0.369498
C        3.900802    0.256140   -0.199332
C        3.779766   -1.099224    0.112756
H        2.414369   -2.737576    0.486003
H        2.855081    2.089634   -0.636504
H        4.882023    0.702483   -0.323378
H        4.665465   -1.713985    0.236942
S        0.040909    1.521696   -0.460576
C        0.019683    2.519766    1.090217
H        0.932286    3.117490    1.124146
H       -0.849240    3.177674    1.021849
H       -0.053966    1.877176    1.968161
Cl      -0.202445   -1.651617    0.260041
Ni      -1.695467    0.126555   -0.203448
H       -2.451386    1.319561   -0.515632
C       -3.335768   -1.232248   -0.340084
C       -3.781588   -0.176239    0.410890
H       -2.969350   -2.138240    0.135884
H       -3.542741   -1.288649   -1.406866
H       -3.706533   -0.184308    1.496541
H       -4.390730    0.609838   -0.023067

26
Ni-N-t_128, G=-646.419177 a.u., freq(imag)=i82.94
C       -2.579171    1.490590    0.062108
C       -0.098604    2.010224    0.049278
C       -3.216371    0.295646    0.027393
C       -1.008272   -0.175086   -0.016299
H       -4.270212    0.063009    0.031325
N       -2.240611   -0.706354   -0.020046
N       -1.220405    1.185223    0.033766
C       -2.564864   -2.135156   -0.069260
H       -3.156686   -2.404879    0.808893
H       -3.133454   -2.349576   -0.977628
H       -1.633655   -2.698562   -0.075568
H       -0.272143    3.084561    0.105079
H       -2.958541    2.500110    0.102376
N        1.046145    1.447106   -0.001351
C        2.239174    2.291839    0.018940
H        2.872353    2.000414    0.862371
H        2.804136    2.140196   -0.905637
H        1.991573    3.354896    0.112636
Ni       0.829238   -0.615702   -0.051969
H        0.380389   -1.997376   -0.078365
C        2.913850   -1.007871   -0.473385
C        2.596373   -1.800614    0.588937
H        3.400430   -0.049680   -0.329904
H        2.886089   -1.395187   -1.489950
H        2.747508   -1.462370    1.612330
H        2.334951   -2.845153    0.464313

22
Ni-N-t_129, G=-627.009603 a.u., freq(imag)=i69.08
C        2.670893   -1.173308    0.063309
C        0.314487   -2.131573    0.056753
C        3.063068    0.118851    0.025678
C        0.802540    0.177138   -0.015175
H        4.052654    0.550441    0.027390
N        1.910235    0.922280   -0.021738
N        1.271470   -1.133238    0.037121
C        1.960286    2.388323   -0.071440
H        2.478854    2.763528    0.814152
H        2.491715    2.702588   -0.973035
H        0.939736    2.766087   -0.092292
O       -0.871483   -1.819916    0.017184
H        0.662307   -3.167827    0.107990
H        3.235762   -2.092196    0.103722
Ni      -1.082248    0.248922   -0.047473
H       -0.980818    1.690141   -0.089714
C       -3.188812   -0.030019   -0.407702
C       -3.114832    0.975008    0.508696
H       -3.302382   -1.066273   -0.101895
H       -3.302391    0.185768   -1.468503
H       -3.128905    0.769855    1.577439
H       -3.189435    2.017587    0.218126

22
Ni-N-t_130, G=-949.968705 a.u., freq(imag)=i67.32
C       -2.789871    1.079137    0.067888
C       -0.531983    2.141579    0.055075
C       -3.159210   -0.217208    0.026673
C       -0.891523   -0.233648   -0.017323
H       -4.139702   -0.668744    0.028108
N       -1.991207   -0.996509   -0.024657
N       -1.388456    1.072102    0.039251
C       -2.042743   -2.461930   -0.081992
H       -2.582997   -2.836934    0.790743
H       -2.557528   -2.768943   -0.995931
H       -1.025005   -2.845901   -0.083323
H       -1.004832    3.120548    0.109238
H       -3.369001    1.988730    0.112648
S        1.097874    1.950246   -0.006800
Ni       0.992396   -0.447268   -0.047557
H        0.724618   -1.874499   -0.066876
C        3.127023   -0.600425   -0.509927
C        2.924508   -1.286039    0.650093
H        3.489389    0.423320   -0.504825
H        3.117431   -1.108814   -1.471977
H        3.051621   -0.805819    1.618699
H        2.783358   -2.361330    0.658827

25
Ni-N-t_131, G=-629.203027 a.u., freq(imag)=i123.07
C        1.361203    0.817664    0.004784
C        2.738845    1.012340    0.043332
C        3.576909   -0.106366    0.057743
C        2.998194   -1.370356    0.036507
C        1.603521   -1.479067   -0.003406
N        0.789780   -0.417965   -0.023291
H        4.655223    0.012896    0.086903
H        3.144929    2.018558    0.063917
H        3.603886   -2.269928    0.048813
H        1.138411   -2.457559   -0.019945
C        0.410192    1.928220    0.001701
H        0.779564    2.955472    0.014971
N       -0.846128    1.665632   -0.010920
C       -1.825347    2.752506   -0.013153
H       -2.452422    2.659021   -0.903963
H       -2.469675    2.647460    0.863891
H       -1.337532    3.732730   -0.002069
Ni      -1.259478   -0.217520   -0.052013
H       -2.658157    0.169755   -0.070155
C       -1.703902   -2.233251   -0.475148
C       -2.514795   -1.893372    0.576824
H       -0.776032   -2.766950   -0.307554
H       -2.079855   -2.221663   -1.496169
H       -2.196846   -2.046882    1.606388
H       -3.560583   -1.645928    0.435710

23
Ni-N-t_132, G=-590.703461 a.u., freq(imag)=i113.31
C       -1.648625    0.703001    0.032189
C       -3.052710    0.639735    0.055814
C       -3.382477   -0.721783    0.000923
C       -2.169130   -1.431438   -0.053017
N       -1.125849   -0.576453   -0.034848
H       -3.734090    1.479927    0.106777
H       -4.374569   -1.154334   -0.000458
H       -2.011646   -2.500712   -0.101065
C       -0.689380    1.739317    0.060214
H       -0.999878    2.786456    0.117510
N        0.578587    1.422563    0.017086
C        1.561143    2.490988    0.047877
H        1.086605    3.478791    0.122986
H        2.234475    2.374747    0.907511
H        2.177508    2.478801   -0.860155
Ni       0.759726   -0.609136   -0.069237
H        0.610796   -2.061160   -0.171044
C        2.823518   -0.510929   -0.393348
C        2.598042   -1.512340    0.520586
H        3.107875    0.482398   -0.070157
H        2.975381   -0.741090   -1.445653
H        2.620316   -1.312059    1.589801
H        2.623446   -2.558029    0.239506

21
Ni-N-t_133, G=-609.786659 a.u., freq(imag)=i91.98
C       -1.353247    0.824353    0.037414
C       -2.733882    0.981185    0.063810
C       -3.536644   -0.165883    0.022016
C       -2.918988   -1.409707   -0.042770
C       -1.517898   -1.489380   -0.063263
N       -0.747683   -0.397217   -0.024420
H       -4.618436   -0.082337    0.039801
H       -3.169257    1.974403    0.114583
H       -3.500675   -2.324693   -0.077150
H       -1.007794   -2.443464   -0.110510
C       -0.400070    1.938922    0.071742
H       -0.761522    2.973373    0.132514
O        0.811927    1.706546    0.032871
Ni       1.190968   -0.273672   -0.051243
H        1.306611   -1.717919   -0.112025
C        3.217994    0.170491   -0.390590
C        3.221652   -0.880073    0.489065
H        3.257404    1.198053   -0.040931
H        3.377792    0.006132   -1.454531
H        3.211967   -0.717458    1.565090
H        3.421654   -1.894549    0.161389

23
Ni-N-t_134, G=-610.935322 a.u., freq(imag)=i101.58
C        0.865410    1.781235    0.031082
H        1.351359    2.757308    0.063260
N       -0.422014    1.670499   -0.015918
C       -1.252905    2.877236   -0.030674
H       -1.857516    2.883350   -0.941744
H       -1.930131    2.855365    0.827503
H       -0.639277    3.783060    0.008836
C        1.684721    0.609933    0.038129
C        3.023901    0.335260    0.078416
O        0.973070   -0.583155   -0.017202
C        3.156679   -1.087064    0.045925
H        3.822981    1.062467    0.125878
C        1.899173   -1.601193   -0.012383
H        4.076238   -1.654571    0.062077
H        1.506866   -2.604647   -0.057107
Ni      -1.098395   -0.128375   -0.063186
H       -2.420435    0.428147   -0.150533
C       -1.662145   -2.131778   -0.363275
C       -2.593623   -1.624160    0.503735
H       -0.804474   -2.680805    0.015447
H       -1.873457   -2.221603   -1.426766
H       -2.457957   -1.682583    1.581724
H       -3.576851   -1.316059    0.163955

25
Ni-N-t_135, G=-915.791450 a.u., freq(imag)=i104.59
C        1.321678    1.010366   -0.131124
C        2.671021    1.374090   -0.194508
C        3.658607    0.404216   -0.022734
C        3.269105   -0.908338    0.222861
C        1.905182   -1.207332    0.248641
N        0.942381   -0.295484    0.054599
H        4.708682    0.675447   -0.067611
H        2.935273    2.412750   -0.362195
H        3.994550   -1.697776    0.384786
H        1.581081   -2.224621    0.434121
C        0.262256    2.008654   -0.201414
H        0.529141    3.041047   -0.410948
C       -2.581012    2.741350   -0.015988
H       -3.204181    2.514148   -0.887281
H       -3.217086    2.734033    0.874119
H       -2.129618    3.729809   -0.134683
P       -1.281580    1.462784    0.152267
Ni      -1.071321   -0.687272    0.077331
H       -2.529518   -0.648385    0.181704
C       -0.980964   -2.659284   -0.768526
C       -1.897275   -2.753028    0.242907
H        0.049209   -2.964024   -0.626492
H       -1.300195   -2.502833   -1.797091
H       -1.601333   -3.040778    1.250056
H       -2.963586   -2.722731    0.049357

21
Ni-N-t_136, G=-932.747839 a.u., freq(imag)=i94.73
C       -1.475216    0.757693    0.035755
C       -2.868731    0.859432    0.066685
C       -3.643442   -0.303502    0.023930
C       -2.991558   -1.527501   -0.046463
C       -1.588678   -1.561206   -0.068681
N       -0.837318   -0.453119   -0.029620
H       -4.726901   -0.246182    0.045049
H       -3.332772    1.838812    0.121329
H       -3.542081   -2.461396   -0.082838
H       -1.059041   -2.503314   -0.117456
C       -0.642976    1.942684    0.068156
H       -1.147337    2.906619    0.129504
S        0.997379    1.894881    0.012704
Ni       1.120458   -0.465139   -0.057467
H        1.074135   -1.920379   -0.110937
C        3.208938   -0.392662   -0.481570
C        3.053578   -1.192745    0.621341
H        3.489756    0.651270   -0.381843
H        3.289160   -0.824994   -1.476916
H        3.112798   -0.781720    1.627651
H        3.061132   -2.274256    0.544685

19
Ni-N-t_137, G=-571.307984 a.u., freq(imag)=i86.88
C       -1.593790    0.708024    0.040224
C       -2.989576    0.481066    0.051710
C       -3.157400   -0.899643   -0.013453
C       -1.861234   -1.469873   -0.061453
N       -0.926665   -0.512636   -0.029984
H       -3.762627    1.237425    0.100306
H       -4.091329   -1.446310   -0.025560
H       -1.588623   -2.515875   -0.113533
C       -0.748114    1.823916    0.078255
H       -1.146742    2.844252    0.140520
O        0.511971    1.672585    0.042154
Ni       0.942759   -0.286028   -0.050403
H        1.072107   -1.742921   -0.122115
C        2.924215    0.336668   -0.303300
C        2.979124   -0.843153    0.390565
H        2.887003    1.294156    0.204550
H        3.093109    0.361795   -1.377603
H        2.971358   -0.861709    1.477803
H        3.240041   -1.776267   -0.095701

19
Ni-N-t_138, G=-894.279350 a.u., freq(imag)=i95.44
C       -1.726497    0.595269    0.037423
C       -3.114396    0.264488    0.054004
C       -3.193138   -1.114811   -0.012876
C       -1.853895   -1.593663   -0.066621
N       -0.980190   -0.584693   -0.037988
H       -3.930849    0.973192    0.108491
H       -4.085290   -1.726869   -0.022640
H       -1.515500   -2.619779   -0.120575
C       -1.055833    1.803337    0.078430
H       -1.622323    2.730950    0.141203
S        0.637950    1.883230    0.030446
Ni       0.912673   -0.469696   -0.065442
H        0.904259   -1.936821   -0.179509
C        2.970115   -0.149212   -0.422132
C        2.849282   -1.102309    0.559168
H        3.155511    0.890123   -0.175795
H        3.119401   -0.433612   -1.461271
H        2.855672   -0.825143    1.611274
H        2.964590   -2.157987    0.345605

19
Ni-N-t_139, G=-591.512646 a.u., freq(imag)=i116.09
C       -1.655429    0.726914    0.047500
C       -3.008184    0.490851    0.058992
C       -3.186932   -0.919748   -0.015166
C       -1.942899   -1.479242   -0.067927
O       -0.988981   -0.498298   -0.030944
H       -3.784277    1.242838    0.113955
H       -4.125160   -1.456238   -0.028137
H       -1.575330   -2.492282   -0.129292
C       -0.758212    1.835797    0.087920
H       -1.154716    2.854780    0.152905
O        0.474856    1.645635    0.049813
Ni       1.013832   -0.271145   -0.058900
H        1.271949   -1.700464   -0.156400
C        2.969638    0.277432   -0.391958
C        3.024720   -0.778349    0.495618
H        2.950567    1.305488   -0.041276
H        3.169316    0.120667   -1.450219
H        2.993200   -0.612420    1.570916
H        3.323942   -1.770937    0.175919

19
Ni-N-t_140, G=-914.486060 a.u., freq(imag)=i100.45
C        1.473391   -1.815925   -0.016518
C        2.825994   -1.629402    0.043355
C        3.039387   -0.229367    0.082513
C        1.798266    0.378890    0.043869
O        0.818716   -0.616030   -0.016002
H        0.856133   -2.699346   -0.064726
H        3.575594   -2.407988    0.055837
H        3.989260    0.286210    0.132773
C        1.353538    1.709568    0.042410
H        2.114600    2.487567    0.085339
S       -0.246210    2.170111   -0.025269
Ni      -1.185942    0.143875   -0.075151
H       -2.389774    0.922093   -0.188235
C       -2.112840   -1.737157   -0.361253
C       -2.916342   -1.082582    0.534467
H       -1.361628   -2.438283   -0.007514
H       -2.360591   -1.770995   -1.420183
H       -2.764082   -1.174721    1.607932
H       -3.831872   -0.590708    0.222283

30
Ni-N-t_141, G=-761.515926 a.u., freq(imag)=i121.10
C        2.451916    0.507599   -0.004758
C        0.761651   -1.334153    0.018209
C        1.826346   -2.240745    0.002700
C        3.164595   -1.772934   -0.007971
C        3.511225   -0.436095   -0.010320
C        2.285873    1.881901   -0.008371
C        0.198740    0.987906    0.007947
H        1.627863   -3.304395   -0.005890
H        3.958400   -2.516254   -0.017215
H        4.542552   -0.104596   -0.019929
H        3.011742    2.679092   -0.016520
N        0.919256    2.135444   -0.001354
N        1.145969    0.010425    0.005788
C        0.360465    3.479577   -0.002596
H        0.713984    4.032094    0.873626
H        0.664417    4.011641   -0.909626
H       -0.725258    3.397759    0.026970
N       -0.567752   -1.488607    0.050335
C       -1.003257   -2.874015    0.104056
H       -2.073798   -2.934960    0.306016
H       -0.812189   -3.414038   -0.838026
H       -0.495785   -3.428379    0.908825
Ni      -1.540938    0.273057   -0.030445
H       -1.942830    1.686116   -0.093160
C       -3.424558   -0.610977   -0.451356
C       -3.663689    0.430355    0.405835
H       -3.325375   -1.622093   -0.081812
H       -3.559622   -0.496523   -1.524394
H       -3.686274    0.276981    1.482510
H       -4.049705    1.380615    0.057448

34
Ni-N-t_142, G=-801.185065 a.u., freq(imag)=i79.35
C        2.526373    0.534129    0.025511
C        0.862539   -1.270415    0.012147
C        1.863803   -2.188864    0.050936
C        3.236496   -1.760219    0.081209
C        3.569620   -0.434256    0.067691
C        2.406327    1.906447    0.000906
C        0.290745    1.083719   -0.033615
H        1.633638   -3.248072    0.058725
H        4.014185   -2.515477    0.114031
H        4.602552   -0.105622    0.088338
H        3.161699    2.676306    0.005956
N        1.056459    2.202756   -0.034299
N        1.201794    0.066284    0.001539
C        0.552407    3.577844   -0.078621
H        0.966237    4.143278    0.759662
H        0.847579    4.047218   -1.020589
H       -0.533042    3.552296   -0.005870
N       -0.573835   -1.491539   -0.027102
C       -0.924732   -2.273301   -1.252458
H       -0.441509   -3.257083   -1.247031
H       -2.004931   -2.415480   -1.291425
H       -0.604392   -1.718157   -2.136413
C       -1.005239   -2.221048    1.203436
H       -2.089813   -2.342087    1.186974
H       -0.544368   -3.214094    1.261044
H       -0.722527   -1.640610    2.084162
Ni      -1.483030    0.479020   -0.054669
H       -1.795360    1.892718   -0.091630
C       -3.484261   -0.255900   -0.375118
C       -3.590579    0.709127    0.584219
H       -3.450114   -1.304629   -0.100562
H       -3.680319   -0.031710   -1.421613
H       -3.548781    0.461830    1.643077
H       -3.897795    1.720732    0.345480

26
Ni-N-t_143, G=-742.131801 a.u., freq(imag)=i64.00
C        2.353367    0.434654    0.011385
C        0.705850   -1.454906    0.010251
C        1.775492   -2.338514    0.025762
C        3.107197   -1.838460    0.037177
C        3.426812   -0.495707    0.029989
C        2.145945    1.803787   -0.002735
C        0.084489    0.849272   -0.014834
H        1.576817   -3.403259    0.030469
H        3.917473   -2.563387    0.051306
H        4.453341   -0.149096    0.037517
H        2.845142    2.624579   -0.003833
N        0.769663    2.014978   -0.018628
N        1.062726   -0.100980    0.003162
C        0.159081    3.337084   -0.036685
H        0.469756    3.904948    0.845748
H        0.462584    3.878191   -0.938278
H       -0.923068    3.211166   -0.031224
O       -0.564678   -1.660703    0.002610
Ni      -1.603737    0.027950   -0.031926
H       -2.183749    1.379224   -0.050473
C       -3.280919   -1.267594   -0.280062
C       -3.754264   -0.160677    0.362071
H       -2.908073   -2.128542    0.263271
H       -3.386273   -1.380550   -1.356541
H       -3.778300   -0.101791    1.447444
H       -4.288617    0.619935   -0.168008

34
Ni-N-t_144, G=-1087.819408 a.u., freq(imag)=i40.10
C        2.644369    0.585538    0.007153
C        1.013095   -1.249179    0.007697
C        2.043767   -2.141146    0.020647
C        3.408761   -1.695434    0.028813
C        3.707049   -0.361146    0.022009
C        2.524634    1.958543   -0.004154
C        0.408213    1.133072   -0.013000
H        1.831348   -3.205202    0.025145
H        4.203765   -2.433152    0.040224
H        4.731578   -0.005551    0.027316
H        3.282464    2.725781   -0.004788
N        1.180122    2.252529   -0.015864
N        1.323841    0.108130    0.001134
C        0.667535    3.627726   -0.032772
H        0.027190    3.792549    0.834440
H        1.516421    4.311481    0.001446
H        0.094593    3.797737   -0.945360
C       -1.103406   -2.618808   -1.446992
H       -0.527139   -3.545605   -1.365733
H       -2.167544   -2.873202   -1.491520
H       -0.832044   -2.105900   -2.373962
C       -1.131846   -2.579010    1.459944
H       -2.198668   -2.823699    1.494330
H       -0.561144   -3.511604    1.411801
H       -0.870051   -2.044176    2.377256
P       -0.806382   -1.504156   -0.005741
Ni      -1.452074    0.755225   -0.025121
H       -1.579197    2.215509   -0.047600
C       -3.535755    0.476838   -0.617389
C       -3.522048    0.853093    0.692950
H       -3.637287   -0.564781   -0.906921
H       -3.634536    1.212329   -1.411649
H       -3.566319    0.117099    1.492703
H       -3.633588    1.891278    0.986055

26
Ni-N-t_145, G=-1065.107178 a.u., freq(imag)=i80.38
C        2.414436    0.635029    0.014185
C        1.013131   -1.405490    0.010096
C        2.170093   -2.152322    0.031286
C        3.448118   -1.524106    0.048849
C        3.591375   -0.157357    0.040829
C        2.097481    1.977359   -0.003339
C        0.116739    0.854243   -0.023338
H        2.090927   -3.232985    0.036164
H        4.333644   -2.153284    0.068658
H        4.563565    0.322048    0.053492
H        2.731872    2.849402   -0.001841
N        0.717837    2.074418   -0.025759
N        1.173193   -0.021302    0.000848
C        0.031261    3.360513   -0.053841
H        0.350451    3.966177    0.799569
H        0.268855    3.888919   -0.982284
H       -1.040363    3.176875   -0.000045
S       -0.635666   -1.947801   -0.006126
Ni      -1.630483    0.137129   -0.044904
H       -2.093119    1.535021   -0.129533
C       -3.492478   -0.881337   -0.421024
C       -3.697827    0.030947    0.578563
H       -3.298934   -1.925050   -0.200492
H       -3.720420   -0.640163   -1.456474
H       -3.605236   -0.255350    1.623790
H       -4.148236    0.996889    0.385097

30
Ni-N-t_146, G=-1104.757803 a.u., freq(imag)=i65.13
C       -2.486242    0.716057   -0.008205
C       -1.074401   -1.269473   -0.238343
C       -2.186531   -2.040763   -0.384740
C       -3.492437   -1.446994   -0.326975
C       -3.643835   -0.100256   -0.141556
C       -2.212784    2.055041    0.171908
C       -0.203059    1.003469    0.069351
H       -2.080219   -3.107471   -0.547756
H       -4.362223   -2.084880   -0.439068
H       -4.623939    0.361871   -0.099384
H       -2.880021    2.896893    0.267816
N       -0.843417    2.192654    0.214932
N       -1.223333    0.098438   -0.060931
C       -0.171166    3.487092    0.379435
H        0.402792    3.721832   -0.518723
H       -0.930118    4.253325    0.540076
H        0.496854    3.447079    1.240543
S        0.625147   -1.809999   -0.283931
C        0.803250   -2.573886    1.386110
H        0.163772   -3.455786    1.444560
H        1.848140   -2.879480    1.476668
H        0.552941   -1.856651    2.168755
Ni       1.574964    0.378287   -0.054646
H        1.913183    1.773750    0.134345
C        3.584300   -0.430573    0.133570
C        3.600804    0.474139   -0.888106
H        3.494513   -1.493971   -0.069417
H        3.882513   -0.146750    1.140459
H        3.443768    0.163125   -1.919085
H        3.936561    1.494315   -0.739518

25
Ni-N-t_147, G=-1109.629498 a.u., freq(imag)=i101.06
C        3.410214   -1.615997    0.053690
C        2.049963   -1.933069    0.034605
C        0.977185   -1.045580    0.008190
C        4.047473   -0.368407    0.047972
C        0.967544    0.344938   -0.008677
C        3.479050    0.903481    0.020709
C        2.123968    1.248389   -0.005643
H        4.073302   -2.477142    0.075212
H        1.799480   -2.989418    0.041560
H        5.133328   -0.399160    0.066004
H        4.174753    1.739791    0.019601
C        0.198187    2.401288   -0.051447
H       -0.556264    3.175047   -0.073943
C        1.574054    2.549002   -0.033585
H        2.124519    3.479602   -0.039302
N       -0.175734    1.082275   -0.035702
Cl      -0.638334   -1.785407   -0.008987
Ni      -1.897716    0.282649   -0.051192
H       -2.451295    1.605727   -0.150195
C       -3.699090   -0.781643   -0.318125
C       -4.002218    0.276914    0.499402
H       -3.488511   -1.761748    0.103077
H       -3.904428   -0.742559   -1.385813
H       -3.957387    0.188055    1.582741
H       -4.487625    1.167729    0.114560

25
Ni-N-t_148, G=-1109.663013 a.u., freq(imag)=i108.51
C        1.907957   -2.236398    0.043815
C        0.896788   -1.306752    0.012517
C        1.134856    0.086405   -0.003393
C        2.499071    0.515905    0.014267
C        3.540017   -0.448701    0.047821
C        3.251488   -1.794145    0.062565
H        1.677860   -3.296514    0.053784
C        2.750810    1.909658   -0.003011
H        4.569473   -0.103995    0.061208
H        4.048380   -2.529775    0.087925
C        1.696043    2.792712   -0.035490
C        0.382515    2.291929   -0.050590
H        3.777448    2.264484    0.009861
H        1.851194    3.865588   -0.049091
H       -0.458110    2.972581   -0.074360
N        0.091407    0.987086   -0.035520
Cl      -0.787274   -1.847461   -0.013570
Ni      -1.736247    0.324127   -0.057111
H       -2.195200    1.682135   -0.159537
C       -3.654740   -0.527395   -0.348077
C       -3.822768    0.502262    0.543455
H       -3.550192   -1.550739    0.002375
H       -3.870723   -0.393307   -1.405898
H       -3.762080    0.336456    1.617205
H       -4.221533    1.461895    0.231693

25
Ni-N-t_149, G=-749.268519 a.u., freq(imag)=i61.67
C        3.164071   -1.812837    0.033046
C        1.787517   -2.050290    0.019733
C        0.800794   -1.079862    0.004658
C        3.874799   -0.601699    0.031445
C        0.878725    0.301384   -0.003032
C        3.398162    0.709172    0.015776
C        2.067489    1.145778   -0.000528
H        3.778546   -2.709181    0.045446
H        1.443828   -3.080439    0.021339
H        4.956295   -0.704206    0.043125
H        4.152829    1.492638    0.016188
C        0.182241    2.375724   -0.028970
H       -0.541722    3.178880   -0.042790
C        1.567135    2.467674   -0.017370
H        2.151291    3.377476   -0.020238
N       -0.239362    1.074006   -0.019660
F       -0.504237   -1.536516   -0.006873
Ni      -1.887677    0.157996   -0.034266
H       -2.588756    1.413765   -0.070047
C       -3.472494   -1.173313   -0.188822
C       -4.056597   -0.030033    0.289226
H       -3.144381   -1.957132    0.492189
H       -3.529574   -1.431349   -1.244752
H       -4.166310    0.149877    1.355690
H       -4.594468    0.646190   -0.368189

25
Ni-N-t_150, G=-749.301704 a.u., freq(imag)=i77.47
C        1.599976   -2.357163    0.030665
C        0.688954   -1.341393    0.008186
C        1.029388    0.021260   -0.000714
C        2.412901    0.359517    0.014101
C        3.373045   -0.687663    0.039059
C        2.975354   -2.007665    0.047542
H        1.275957   -3.392207    0.034929
C        2.732491    1.740906    0.002109
H        4.427963   -0.431855    0.050777
H        3.715221   -2.800701    0.066224
C        1.720132    2.676110   -0.023642
C        0.376730    2.251326   -0.036466
H        3.774042    2.049115    0.013211
H        1.934190    3.738923   -0.033584
H       -0.431993    2.971266   -0.055267
N        0.029640    0.964399   -0.024835
F       -0.673293   -1.604997   -0.011357
Ni      -1.735784    0.209146   -0.044119
H       -2.314770    1.525162   -0.088429
C       -3.479387   -0.917285   -0.261521
C       -3.895099    0.216053    0.386366
H       -3.206559   -1.810322    0.297129
H       -3.621324   -1.032739   -1.334385
H       -3.913045    0.276358    1.472082
H       -4.392484    1.021092   -0.145401

27
Ni-N-t_151, G=-705.351827 a.u., freq(imag)=i93.34
C        2.388253    1.620096    0.025468
C        1.051830    1.026781   -0.010998
C        3.474907    0.799644    0.062079
C        1.014451   -0.421092   -0.008463
C        2.171317   -1.271627    0.033990
C        3.392766   -0.661802    0.065720
C        1.618879   -2.618203    0.020394
H        2.167990   -3.549122    0.041374
C        0.263133   -2.466363   -0.027010
H        4.466534    1.240569    0.090931
H        4.320170   -1.227669    0.092904
H       -0.497379   -3.234506   -0.050084
N       -0.109224   -1.098387   -0.048493
H        2.517749    2.695232    0.027352
C       -0.319632    3.031711   -0.059419
H       -0.919246    3.286678   -0.939210
H       -0.904458    3.312817    0.822536
H        0.616107    3.593669   -0.075819
N       -0.126207    1.588900   -0.042133
Ni      -1.594303    0.285515   -0.057617
H       -2.511322    1.414211   -0.057988
C       -3.106024   -1.156655   -0.450829
C       -3.516609   -0.464503    0.656675
H       -2.581249   -2.101016   -0.360047
H       -3.474447   -0.894846   -1.440700
H       -3.261081   -0.802598    1.659332
H       -4.250506    0.330633    0.591442

29
Ni-N-t_152, G=-744.286968 a.u., freq(imag)=i140.99
C       -3.090064    1.786568   -0.049246
C       -1.723417    1.961717   -0.017441
C       -0.673321    0.979991    0.028511
C       -3.906287    0.623538   -0.048046
C       -0.969592   -0.424985    0.017218
C       -3.505382   -0.693271   -0.029635
C       -2.181132   -1.181217   -0.004056
H       -3.653842    2.718271   -0.086448
H       -4.977698    0.807810   -0.071624
H       -4.290762   -1.447886   -0.037945
C       -0.388545   -2.550359    0.040019
H        0.295223   -3.387554    0.060617
C       -1.768358   -2.549395    0.012520
H       -2.420649   -3.413006    0.007204
N        0.092131   -1.264556    0.046479
N        0.630125    1.268139    0.081223
C        1.018066    2.664497    0.204616
H        0.919264    3.218536   -0.742395
H        0.427522    3.192978    0.965471
H        2.060281    2.736448    0.519905
H       -1.399332    2.996065   -0.046514
Ni       1.758539   -0.395659   -0.028246
H        2.327379   -1.748342   -0.084185
C        3.513735    0.597671   -0.531279
C        3.865355   -0.407466    0.341261
H        3.373247    1.611572   -0.183077
H        3.639274    0.469207   -1.604209
H        3.914792   -0.226994    1.413043
H        4.344062   -1.317458    0.000484

29
Ni-N-t_153, G=-744.305153 a.u., freq(imag)=i133.98
C       -1.478260    2.301085    0.066309
C       -0.555016    1.237466   -0.003020
C       -1.121080   -0.087649   -0.014008
C       -2.527754   -0.320426    0.036732
C       -3.405995    0.789272    0.104995
C       -2.864238    2.062061    0.118390
H       -1.126202    3.325437    0.085199
C       -2.948665   -1.672171    0.018968
H       -4.478605    0.626980    0.149077
H       -3.530247    2.920569    0.172767
C       -2.019251   -2.690371   -0.044723
C       -0.650668   -2.372479   -0.094045
H       -4.012251   -1.895764    0.057308
H       -2.322916   -3.732199   -0.058403
H        0.107623   -3.143182   -0.146320
N       -0.220568   -1.109684   -0.079583
N        0.797114    1.312721   -0.065376
C        1.329015    2.661058   -0.099322
H        1.109540    3.223978    0.824302
H        2.412443    2.654114   -0.226171
H        0.914911    3.245316   -0.937889
Ni       1.607365   -0.474689   -0.108089
H        1.987856   -1.883546   -0.297783
C        3.566721    0.192165   -0.236414
C        3.537703   -0.816073    0.704130
H        3.526104    1.227219    0.072133
H        3.907504   -0.003486   -1.250592
H        3.374154   -0.588912    1.755689
H        3.912969   -1.810102    0.493922

33
Ni-N-t_154, G=-783.943432 a.u., freq(imag)=i101.25
C        3.199344   -1.721254    0.089452
C        1.811426   -1.873736    0.053099
C        0.820330   -0.887188    0.005345
C        3.990851   -0.563838    0.082684
C        1.038267    0.485699   -0.015785
C        3.587671    0.768197    0.038995
C        2.280910    1.263840   -0.005248
H        3.755241   -2.655064    0.126742
H        1.466278   -2.903085    0.064047
H        5.063714   -0.732835    0.115083
H        4.379579    1.514162    0.040677
N       -0.018527    1.339788   -0.056711
C        0.480911    2.609599   -0.075287
H       -0.190862    3.456322   -0.107347
N       -0.605278   -1.272374   -0.031732
C       -0.875462   -2.072813   -1.264284
H       -0.617381   -1.477348   -2.142633
H       -0.299774   -3.005540   -1.278331
H       -1.935882   -2.323167   -1.302690
C       -0.954395   -2.051482    1.192690
H       -0.727619   -1.452532    2.077471
H       -2.021825   -2.278430    1.179172
H       -0.405248   -2.998732    1.247844
C        1.869001    2.613258   -0.046046
H        2.511700    3.482819   -0.051510
Ni      -1.724443    0.555168   -0.060966
H       -2.239617    1.910274   -0.116431
C       -3.599158   -0.347069   -0.350723
C       -3.787257    0.615282    0.609463
H       -3.469374   -1.386013   -0.067755
H       -3.860508   -0.155403   -1.389396
H       -3.698753    0.381763    1.668699
H       -4.233278    1.575239    0.376387

33
Ni-N-t_155, G=-783.980883 a.u., freq(imag)=i106.12
C       -1.544908    2.243231    0.074460
C       -0.682026    1.167115    0.014462
C       -1.206068   -0.145530   -0.004257
C       -2.616737   -0.353759    0.030509
C       -3.474310    0.774031    0.092571
C       -2.945182    2.045024    0.116310
H       -1.160816    3.258327    0.088733
C       -3.083677   -1.691634    0.000043
H       -4.548769    0.619331    0.120790
H       -3.599626    2.909226    0.164553
C       -2.179259   -2.728193   -0.059158
C       -0.800691   -2.440973   -0.082889
H       -4.152556   -1.884481    0.023962
H       -2.502532   -3.762824   -0.084111
H       -0.070725   -3.239274   -0.121619
N       -0.321916   -1.197210   -0.055956
N        0.779845    1.304013   -0.043258
C        1.159368    2.044834   -1.284962
H        0.725009    3.050973   -1.294489
H        2.244644    2.136310   -1.340329
H        0.800534    1.493058   -2.156331
C        1.268306    2.029789    1.166294
H        2.357785    2.094436    1.139184
H        0.865932    3.048295    1.212606
H        0.961971    1.484762    2.061803
Ni       1.519311   -0.661621   -0.062365
H        1.843392   -2.077099   -0.101395
C        3.530008   -0.099003   -0.360167
C        3.548671   -1.033125    0.644704
H        3.572073    0.958709   -0.128047
H        3.757521   -0.381694   -1.385982
H        3.487099   -0.737712    1.690460
H        3.831863   -2.063408    0.463402

23
Ni-N-t_156, G=-685.925884 a.u., freq(imag)=i100.41
C       -2.333525   -1.835508    0.007596
C       -1.008499   -1.207631   -0.026997
C       -3.428395   -1.029433    0.052479
C       -0.995283    0.237664   -0.009776
C       -2.152386    1.073179    0.040520
C       -3.364505    0.445930    0.069176
C       -1.600149    2.427194    0.039546
H       -2.150363    3.357794    0.069175
C       -0.240290    2.279778   -0.008670
H       -4.417465   -1.476607    0.078007
H       -4.302117    0.994504    0.103625
H        0.518945    3.049114   -0.024856
N        0.130866    0.915429   -0.041507
H       -2.405679   -2.917593   -0.003421
O        0.092828   -1.801733   -0.068168
Ni       1.613393   -0.530813   -0.080139
H        2.479967   -1.688772   -0.122903
C        3.188361    0.803415   -0.432576
C        3.539079    0.068926    0.675305
H        2.719543    1.776995   -0.333429
H        3.571503    0.541962   -1.416945
H        3.285910    0.406602    1.678835
H        4.239627   -0.756450    0.612081

25
Ni-N-t_157, G=-724.902462 a.u., freq(imag)=i83.60
C        2.966899   -1.922745    0.044558
C        1.597664   -2.085102    0.026619
C        0.583612   -1.077484    0.002558
C        3.782090   -0.757969    0.041685
C        0.876510    0.315142   -0.007253
C        3.401555    0.568207    0.020637
C        2.085980    1.078890   -0.001932
H        3.530207   -2.854739    0.062644
H        1.210280   -3.100838    0.031395
H        4.852660   -0.948446    0.057799
H        4.202038    1.306584    0.022018
C        0.274446    2.426529   -0.037143
H       -0.411376    3.262738   -0.052301
C        1.661052    2.438263   -0.022102
H        2.300773    3.311205   -0.024012
O       -0.663267   -1.403726   -0.009963
N       -0.200071    1.145179   -0.027769
Ni      -1.824308    0.188913   -0.041652
H       -2.540597    1.471310   -0.068752
C       -3.390130   -1.169087   -0.289587
C       -3.908549   -0.110765    0.410668
H       -2.964998   -2.030987    0.212364
H       -3.545605   -1.258593   -1.362346
H       -3.901692   -0.093705    1.497848
H       -4.531207    0.636175   -0.068542

25
Ni-N-t_158, G=-724.921932 a.u., freq(imag)=i83.75
C        1.408219   -2.384768    0.034150
C        0.484661   -1.333772    0.010508
C        1.019011   -0.003302    0.000338
C        2.418451    0.263370    0.011013
C        3.310979   -0.836245    0.035611
C        2.793270   -2.121346    0.047254
H        1.038868   -3.405596    0.042486
C        2.799278    1.628437   -0.004998
H        4.382546   -0.660601    0.044129
H        3.478413   -2.965801    0.065755
C        1.835778    2.616390   -0.027826
C        0.471195    2.262355   -0.033938
H        3.855444    1.887521    0.001121
H        2.108009    3.666803   -0.039674
H       -0.309184    3.013189   -0.047937
N        0.077798    0.991540   -0.020699
O       -0.817487   -1.468271   -0.000538
Ni      -1.690153    0.240761   -0.038821
H       -2.258616    1.606653   -0.061637
C       -3.429097   -0.895363   -0.311945
C       -3.804573    0.209286    0.407619
H       -3.107952   -1.810580    0.170950
H       -3.593272   -0.942090   -1.386038
H       -3.788312    0.206894    1.494934
H       -4.329367    1.037438   -0.054636

29
Ni-N-t_159, G=-764.531587 a.u., freq(imag)=i105.27
C       -3.197547    1.692826    0.200883
C       -1.821720    1.918011    0.120080
C       -0.800610    0.970399    0.001803
C       -3.941814    0.504772    0.180694
C       -0.952883   -0.420234   -0.042363
C       -3.482328   -0.804345    0.082907
C       -2.155917   -1.239813   -0.014489
H       -3.789810    2.599844    0.294476
H       -5.018663    0.627921    0.253307
H       -4.239068   -1.585859    0.085773
O        0.526711    1.344395   -0.079367
N        0.136321   -1.224190   -0.140631
C       -0.312728   -2.518223   -0.180400
H        0.391499   -3.334749   -0.257758
C       -1.692902   -2.575206   -0.109561
H       -2.304938   -3.466391   -0.123333
C        0.845886    2.736588   -0.327356
H        0.656473    3.332996    0.568657
H        1.902946    2.762603   -0.576121
H        0.264480    3.105670   -1.175152
H       -1.525624    2.959010    0.164462
Ni       1.822342   -0.394691   -0.072758
H        2.384792   -1.704481   -0.243153
C        3.635255    0.645233   -0.108076
C        3.829700   -0.415040    0.740401
H        3.379397    1.618789    0.300429
H        3.993128    0.617655   -1.135067
H        3.642827   -0.327177    1.808647
H        4.354689   -1.310111    0.424263

29
Ni-N-t_160, G=-764.517438 a.u., freq(imag)=i117.10
C        3.354119   -1.154947    0.050762
C        1.945542   -1.385385    0.020271
C        0.925526   -0.445776    0.000180
C        3.969162    0.063913    0.058190
C        0.838572    0.987677   -0.010500
C        3.365179    1.362387    0.035382
C        2.056212    1.767965    0.004997
H        3.981789   -2.041695    0.068724
H        5.055215    0.061895    0.082052
H        4.083104    2.179440    0.042384
O       -0.289011   -1.099382   -0.023102
N       -0.377287    1.512227   -0.038330
H        1.909778    2.841071   -0.010041
C       -0.525000    2.974724   -0.054101
H       -1.581795    3.226596   -0.059346
H       -0.068481    3.429074    0.833900
H       -0.064165    3.410173   -0.949449
C       -0.033421   -2.460165   -0.022228
C        1.297473   -2.677051    0.005426
H        1.790189   -3.639281    0.012830
H       -0.896452   -3.105048   -0.046398
Ni      -1.845295    0.282919   -0.060651
H       -2.735857    1.402219   -0.162615
C       -3.324186   -1.184275   -0.306921
C       -3.877738   -0.243661    0.524014
H       -2.862985   -2.074042    0.112155
H       -3.561246   -1.206610   -1.368289
H       -3.789453   -0.319049    1.605626
H       -4.586911    0.490554    0.156995

29
Ni-N-t_161, G=-764.565678 a.u., freq(imag)=i107.41
C       -1.566972    2.269845    0.149137
C       -0.668730    1.234604    0.016749
C       -1.116056   -0.109801   -0.020129
C       -2.510778   -0.385826    0.061907
C       -3.421946    0.694426    0.197097
C       -2.953165    1.986300    0.242967
H       -1.237795    3.301033    0.186098
C       -2.906581   -1.744881   -0.001425
H       -4.484913    0.485028    0.263228
H       -3.645561    2.814901    0.349424
C       -1.953645   -2.730916   -0.136518
C       -0.594130   -2.373923   -0.198384
H       -3.962062   -1.995243    0.056787
H       -2.226491   -3.778889   -0.190370
H        0.173032   -3.131793   -0.293096
N       -0.179816   -1.107155   -0.139031
C        1.193930    2.717331   -0.372240
H        1.095857    3.339577    0.521280
H        2.239738    2.620274   -0.649771
H        0.633428    3.146370   -1.206380
O        0.707544    1.381661   -0.100612
Ni       1.639203   -0.484626   -0.084128
H        2.048078   -1.853940   -0.230313
C        3.603387    0.249007   -0.117270
C        3.597556   -0.761463    0.811216
H        3.499194    1.278763    0.208879
H        3.977193    0.083927   -1.125499
H        3.391244   -0.562259    1.861024
H        3.982519   -1.749650    0.583779

27
Ni-N-t_162, G=-991.958226 a.u., freq(imag)=i85.46
C        2.707737    1.278128    0.022370
C        1.324836    0.872350   -0.010466
C        3.693597    0.327011    0.054882
C        1.058712   -0.547163   -0.015699
C        2.106810   -1.533260    0.028216
C        3.407018   -1.089665    0.058822
C        1.415925   -2.802460    0.022470
H        1.858424   -3.788341    0.047133
C        0.082142   -2.501019   -0.022360
H        4.733223    0.637468    0.080920
H        4.240396   -1.786822    0.085987
H       -0.750884   -3.190052   -0.035786
N       -0.146224   -1.113409   -0.052560
H        2.964738    2.331991    0.024642
C        0.000415    3.553678   -0.026174
H        1.044971    3.872566   -0.056618
H       -0.532024    3.956038   -0.895270
H       -0.478969    3.950781    0.875801
P       -0.143628    1.734107   -0.030251
Ni      -1.686183    0.184185   -0.042970
H       -2.614218    1.319826   -0.008598
C       -3.206421   -1.292338   -0.499978
C       -3.617314   -0.686031    0.651970
H       -2.648255   -2.221204   -0.481380
H       -3.578034   -0.962348   -1.468313
H       -3.336092   -1.080856    1.626776
H       -4.352921    0.110648    0.645244

33
Ni-N-t_163, G=-1070.576702 a.u., freq(imag)=i63.44
C       -3.405999    1.608644    0.055242
C       -2.021716    1.795747    0.036456
C       -0.997184    0.840402    0.008453
C       -4.153884    0.423201    0.047103
C       -1.153102   -0.546224   -0.008960
C       -3.701562   -0.893341    0.018150
C       -2.381308   -1.355361   -0.007603
H       -3.992557    2.524241    0.078427
H       -1.705883    2.836382    0.045766
H       -5.233001    0.550530    0.064867
H       -4.469013   -1.664660    0.015531
N       -0.074362   -1.393557   -0.034683
C       -0.564237   -2.669873   -0.050611
H        0.118536   -3.507249   -0.071050
C        0.936038    2.474213   -1.460822
H        0.732858    1.923599   -2.383805
H        0.249079    3.323273   -1.389257
H        1.959212    2.861246   -1.509982
C        0.980364    2.454638    1.447632
H        0.792556    1.895371    2.368711
H        2.009036    2.829211    1.475970
H        0.301564    3.312131    1.403010
C       -1.950566   -2.696565   -0.035606
H       -2.578606   -3.576852   -0.042313
P        0.789728    1.339437   -0.011863
Ni       1.738899   -0.803474   -0.040651
H        2.106920   -2.223731   -0.094004
C        3.715283   -0.186873   -0.542003
C        3.753023   -0.763385    0.700981
H        3.695586    0.891537   -0.661903
H        3.937276   -0.768536   -1.433569
H        3.685128   -0.159412    1.603612
H        4.045875   -1.797802    0.838484

33
Ni-N-t_164, G=-1070.611571 a.u., freq(imag)=i54.74
C       -1.709817    2.229793    0.044735
C       -0.831069    1.159811    0.013245
C       -1.340170   -0.168967   -0.001128
C       -2.755352   -0.372401    0.013865
C       -3.618737    0.753666    0.047150
C       -3.108264    2.031866    0.063359
H       -1.326413    3.246688    0.055135
C       -3.248127   -1.700106   -0.006196
H       -4.691954    0.586242    0.059027
H       -3.772880    2.889356    0.088904
C       -2.361334   -2.749773   -0.038493
C       -0.980643   -2.479749   -0.047573
H       -4.321007   -1.871458    0.004402
H       -2.695880   -3.780963   -0.054715
H       -0.269289   -3.293583   -0.068090
N       -0.466129   -1.245844   -0.029963
C        1.430646    2.353432    1.440371
H        1.145399    1.838689    2.362300
H        2.512995    2.519210    1.455148
H        0.931468    3.327158    1.406708
P        0.987853    1.313519   -0.018666
C        1.370790    2.389050   -1.468360
H        0.861005    3.355081   -1.396620
H        2.449598    2.570112   -1.517074
H        1.061432    1.889620   -2.390873
Ni       1.476256   -0.961195   -0.037908
H        1.631216   -2.423956   -0.069263
C        3.535155   -0.741007   -0.567030
C        3.475822   -1.207931    0.720260
H        3.700038    0.310262   -0.779026
H        3.643835   -1.426598   -1.403851
H        3.519997   -0.527127    1.567792
H        3.576975   -2.263270    0.946014

23
Ni-N-t_165, G=-1008.908604 a.u., freq(imag)=i85.71
C       -2.609780   -1.555157    0.050872
C       -1.232697   -1.087649   -0.011922
C       -3.628650   -0.647954    0.096584
C       -1.044551    0.325376   -0.020553
C       -2.114981    1.271963    0.033029
C       -3.397448    0.792734    0.087676
C       -1.454890    2.566783    0.004864
H       -1.922999    3.541566    0.026764
C       -0.107885    2.299772   -0.060203
H       -4.655595   -0.996108    0.141970
H       -4.257271    1.456552    0.123956
H        0.707578    3.008173   -0.097363
N        0.144131    0.926004   -0.080274
H       -2.803833   -2.622381    0.060039
S        0.121948   -2.074490   -0.071079
Ni       1.659460   -0.409415   -0.078761
H        2.583505   -1.535117   -0.044809
C        3.220079    1.020312   -0.424425
C        3.551804    0.394915    0.745792
H        2.694409    1.968965   -0.426046
H        3.644214    0.692742   -1.371807
H        3.228940    0.789559    1.707498
H        4.270068   -0.417084    0.774011

25
Ni-N-t_166, G=-1047.873239 a.u., freq(imag)=i93.15
C        3.313277   -1.695259    0.057372
C        1.956445   -1.967352    0.033209
C        0.852476   -1.075865    0.003725
C        4.012892   -0.467105    0.054534
C        0.975661    0.332850   -0.012596
C        3.494806    0.813122    0.025578
C        2.140156    1.192392   -0.006071
H        3.950326   -2.577914    0.080833
H        1.683976   -3.019581    0.038760
H        5.097226   -0.546911    0.076611
H        4.213651    1.631011    0.027420
C        0.252125    2.412325   -0.054738
H       -0.487022    3.200544   -0.076361
C        1.631621    2.517257   -0.034344
H        2.214914    3.428586   -0.037519
N       -0.147325    1.104008   -0.041390
S       -0.754489   -1.727224   -0.014565
Ni      -1.864447    0.306999   -0.053896
H       -2.413610    1.674657   -0.144541
C       -3.653351   -0.754608   -0.395960
C       -3.882320    0.167372    0.597658
H       -3.434320   -1.790158   -0.161237
H       -3.918029   -0.539276   -1.428519
H       -3.768996   -0.101985    1.645570
H       -4.393219    1.101806    0.400630

25
Ni-N-t_167, G=-1047.896739 a.u., freq(imag)=i97.35
C        1.805908   -2.272305    0.041917
C        0.779131   -1.333342    0.009671
C        1.138416    0.047771   -0.003931
C        2.514269    0.441998    0.014159
C        3.522435   -0.553880    0.048720
C        3.161493   -1.885034    0.062622
H        1.548509   -3.327164    0.051173
C        2.804169    1.826678   -0.003543
H        4.565576   -0.251203    0.063382
H        3.928884   -2.654212    0.088631
C        1.776576    2.741733   -0.034953
C        0.447712    2.279031   -0.048483
H        3.841777    2.151602    0.008732
H        1.964661    3.810114   -0.047887
H       -0.380096    2.974818   -0.069312
N        0.127574    0.984322   -0.035081
S       -0.917031   -1.774608   -0.015133
Ni      -1.714218    0.355586   -0.057285
H       -2.150767    1.771562   -0.158611
C       -3.613222   -0.498920   -0.406538
C       -3.733946    0.427068    0.604552
H       -3.514005   -1.556139   -0.190579
H       -3.855888   -0.235997   -1.433375
H       -3.642126    0.126360    1.645952
H       -4.146584    1.412527    0.428426

29
Ni-N-t_168, G=-1087.517112 a.u., freq(imag)=i83.69
C        3.385812    1.588730   -0.346140
C        2.010659    1.833529   -0.372594
C        0.959959    0.924153   -0.210852
C        4.085335    0.387532   -0.169380
C        1.048149   -0.452359   -0.007538
C        3.581365   -0.896439    0.027223
C        2.244310   -1.299273    0.099969
H        4.007248    2.468434   -0.495299
H        1.721943    2.865654   -0.552735
H        5.168577    0.469718   -0.193875
H        4.317798   -1.689479    0.138727
C        0.374273   -2.521131    0.318272
H       -0.343669   -3.318147    0.451462
C        1.757105   -2.607107    0.307842
H        2.349338   -3.502612    0.436707
N       -0.059743   -1.236579    0.130777
S       -0.730397    1.558640   -0.330290
C       -0.870098    2.493522    1.250095
H       -1.889622    2.883673    1.290137
H       -0.684687    1.839177    2.103048
H       -0.168887    3.329785    1.241083
Ni      -1.814428   -0.527172   -0.007790
H       -2.294585   -1.874829    0.231686
C       -3.723882    0.382643    0.138483
C       -3.812059   -0.607944   -0.806717
H       -3.585658    1.417805   -0.159853
H       -4.046439    0.206976    1.162453
H       -3.647449   -0.396003   -1.861476
H       -4.240935   -1.576673   -0.576732

29
Ni-N-t_169, G=-1087.552449 a.u., freq(imag)=i85.76
C       -1.807556   -2.179986   -0.442236
C       -0.844845   -1.210402   -0.235982
C       -1.213755    0.146687   -0.041603
C       -2.602648    0.483042   -0.028470
C       -3.568501   -0.538662   -0.226927
C       -3.180287   -1.842889   -0.433871
H       -1.507772   -3.209496   -0.614194
C       -2.959077    1.837071    0.185658
H       -4.620689   -0.269596   -0.217758
H       -3.921321   -2.618921   -0.594791
C       -1.972411    2.778175    0.368918
C       -0.625346    2.376179    0.325163
H       -4.008987    2.115889    0.202225
H       -2.205292    3.823589    0.537239
H        0.164744    3.104370    0.450513
N       -0.240329    1.112069    0.124317
S        0.897498   -1.625147   -0.236114
C        1.109737   -2.312493    1.461325
H        0.531943   -3.234731    1.543548
H        2.171161   -2.541436    1.581881
H        0.792007   -1.590805    2.215380
Ni       1.629462    0.595868   -0.036742
H        1.977061    1.993969    0.142944
C        3.658555   -0.039446    0.079602
C        3.574413    0.887929   -0.928410
H        3.652384   -1.101433   -0.145972
H        3.988637    0.249353    1.075163
H        3.396042    0.583473   -1.958130
H        3.877829    1.918101   -0.780668

23
Ni-N-t_170, G=-1071.162805 a.u., freq(imag)=i91.62
C        2.319002   -1.858593    0.037616
C        1.146096   -1.129639    0.014576
C        1.142535    0.256308   -0.000572
C        2.369022    0.983655    0.005828
C        3.572559    0.253927    0.032230
C        3.536743   -1.138173    0.048358
H        4.529669    0.769299    0.038503
H        4.466742   -1.699314    0.068739
C        0.594172    2.376183   -0.044374
H       -0.067358    3.231710   -0.068122
N        0.063668    1.099871   -0.031026
C        1.974329    2.360937   -0.022005
H        2.623256    3.226724   -0.025294
H        2.310147   -2.943034    0.047923
Cl      -0.489501   -1.858592   -0.005609
Ni      -1.635958    0.330047   -0.045387
H       -2.110947    1.690442   -0.130585
C       -3.440396   -0.741485   -0.202295
C       -3.752283    0.475783    0.348591
H       -3.275181   -1.608507    0.431240
H       -3.585823   -0.932516   -1.262854
H       -3.792593    0.617144    1.425444
H       -4.185927    1.270269   -0.249340

23
Ni-N-t_171, G=-710.794631 a.u., freq(imag)=i46.98
C        2.015760   -2.027280   -0.000063
C        0.924871   -1.192603    0.000055
C        1.043505    0.182364    0.000063
C        2.315456    0.813072   -0.000069
C        3.453312   -0.023768   -0.000197
C        3.293670   -1.406641   -0.000194
H        4.453435    0.401905   -0.000299
H        4.172514   -2.045115   -0.000295
C        0.635142    2.330181    0.000128
H        0.035361    3.230706    0.000203
N        0.022315    1.095837    0.000205
C        2.014891    2.215221   -0.000024
H        2.719936    3.035964   -0.000090
H        1.905699   -3.106033   -0.000063
F       -0.406739   -1.640637    0.000184
Ni      -1.618620    0.239871    0.000140
H       -2.215496    1.554650    0.000266
C       -3.211636   -1.109653    0.000285
C       -3.798565    0.124700   -0.000866
H       -3.054818   -1.658538    0.926163
H       -3.053647   -1.659650   -0.924731
H       -4.128537    0.596110    0.919929
H       -4.127066    0.594938   -0.922791

31
Ni-N-t_172, G=-745.464273 a.u., freq(imag)=i107.09
C       -2.416481   -1.434454    0.042419
C       -1.150816   -0.862267    0.005445
C       -1.040015    0.519381    0.002177
C       -2.159087    1.394839    0.031817
C       -3.438015    0.804759    0.071214
C       -3.548699   -0.584851    0.076636
H       -2.554140   -2.512368    0.045203
H       -4.336192    1.417412    0.096957
H       -4.535479   -1.039520    0.106911
C       -0.207202    2.526322   -0.030134
H        0.547885    3.303941   -0.057656
C        0.313089   -2.426632    1.164450
H        1.293493   -2.905778    1.130445
H        0.243224   -1.803980    2.058485
H       -0.470624   -3.194095    1.202590
N        0.149628    1.195498   -0.032208
N        0.145485   -1.565563   -0.038233
C        0.244952   -2.393754   -1.272223
H        1.222605   -2.878161   -1.304746
H       -0.544856   -3.155516   -1.288838
H        0.131367   -1.745631   -2.143338
C       -1.581583    2.705203    0.009901
H       -2.100530    3.654960    0.022165
Ni       1.582015   -0.111840   -0.059370
H        2.535956   -1.239073   -0.130119
C        2.975385    1.423835   -0.369792
C        3.491791    0.582123    0.587552
H        2.436647    2.319589   -0.092079
H        3.285684    1.342523   -1.408916
H        3.313088    0.765495    1.644966
H        4.269729   -0.134848    0.356629

25
Ni-N-t_173, G=-724.902462 a.u., freq(imag)=i83.60
C        2.966899   -1.922745    0.044558
C        1.597664   -2.085102    0.026619
C        0.583612   -1.077484    0.002558
C        3.782090   -0.757969    0.041685
C        0.876510    0.315142   -0.007253
C        3.401555    0.568207    0.020637
C        2.085980    1.078890   -0.001932
H        3.530207   -2.854739    0.062644
H        1.210280   -3.100838    0.031395
H        4.852660   -0.948446    0.057799
H        4.202038    1.306584    0.022018
C        0.274446    2.426529   -0.037143
H       -0.411376    3.262738   -0.052301
C        1.661052    2.438263   -0.022102
H        2.300773    3.311205   -0.024012
O       -0.663267   -1.403726   -0.009963
N       -0.200071    1.145179   -0.027769
Ni      -1.824308    0.188913   -0.041652
H       -2.540597    1.471310   -0.068752
C       -3.390130   -1.169087   -0.289587
C       -3.908549   -0.110766    0.410668
H       -2.964998   -2.030987    0.212365
H       -3.545605   -1.258594   -1.362346
H       -3.901692   -0.093706    1.497848
H       -4.531207    0.636175   -0.068543

27
Ni-N-t_174, G=-726.050383 a.u., freq(imag)=i94.99
C       -2.029329    1.889255    0.127501
C       -0.933186    1.047269    0.050942
C       -1.123080   -0.325846   -0.002468
C       -2.402980   -0.931101    0.019676
C       -3.522743   -0.074106    0.103844
C       -3.322240    1.300396    0.156434
H       -4.532839   -0.475445    0.123390
H       -4.181806    1.962287    0.220263
C       -0.759771   -2.478437   -0.142021
H       -0.180029   -3.389037   -0.218485
N       -0.123426   -1.255910   -0.102485
O        0.428524    1.396978    0.012696
C       -2.135070   -2.337529   -0.071526
H       -2.857955   -3.142758   -0.085983
C        0.717347    2.770647   -0.252359
H        1.794288    2.855534   -0.390607
H        0.200961    3.095647   -1.162008
H        0.404363    3.395352    0.591605
H       -1.927359    2.968139    0.170265
Ni       1.556821   -0.463883   -0.065650
H        2.034983   -1.815196   -0.229813
C        3.342860    0.604244   -0.066135
C        3.619008   -0.621582    0.488784
H        3.105908    1.448063    0.575075
H        3.598980    0.825608   -1.099743
H        3.561054   -0.783795    1.561992
H        4.119365   -1.399368   -0.077959

27
Ni-N-t_175, G=-726.033853 a.u., freq(imag)=i37.63
C        2.236657   -1.162078    0.019919
C        1.098416   -0.376185   -0.026395
C        0.992569    1.019269   -0.026698
C        2.256055    1.651985    0.059435
C        3.445528    0.894408    0.111603
C        3.480975   -0.499396    0.093054
H        2.318985    2.734602    0.078826
H        4.385632    1.438080    0.172382
H        4.418867   -1.042690    0.139374
C       -0.374189    2.993942   -0.107317
H       -1.403443    3.288791   -0.315493
H       -0.085266    3.425843    0.866503
H        0.269241    3.456830   -0.872514
C        0.390128   -2.470948   -0.081218
H       -0.384474   -3.219653   -0.130778
N       -0.262473    1.547184   -0.134927
O       -0.048228   -1.150568   -0.084848
C        1.742234   -2.527185   -0.018558
H        2.327723   -3.436718   -0.001820
Ni      -1.612477    0.238424   -0.013645
H       -2.533051    1.341912    0.178642
C       -2.950822   -1.363143   -0.096923
C       -3.692486   -0.281289    0.310071
H       -2.546045   -2.059382    0.632788
H       -2.947318   -1.681806   -1.136646
H       -3.885388   -0.092496    1.361942
H       -4.313376    0.268809   -0.389712

31
Ni-N-t_176, G=-1032.108622 a.u., freq(imag)=i97.84
C       -2.648445    1.241018   -0.010748
C       -1.336879    0.761484    0.004417
C       -1.129890   -0.624797   -0.000095
C       -2.205965   -1.561351   -0.024442
C       -3.516255   -1.051809   -0.039252
C       -3.723512    0.328942   -0.031364
H       -2.852014    2.309461   -0.008113
H       -4.371349   -1.724059   -0.057863
H       -4.739716    0.714716   -0.042984
C       -0.211892   -2.602130   -0.009139
H        0.574125   -3.347889   -0.012641
C        0.302750    2.762206   -1.429737
H        1.248972    3.311729   -1.434856
H        0.230997    2.177423   -2.350870
H       -0.530030    3.472669   -1.394675
N        0.093383   -1.256899    0.009994
C        0.291833    2.754202    1.469531
H        1.235961    3.306962    1.483528
H       -0.543314    3.461786    1.433568
H        0.216927    2.163927    2.386913
C       -1.574000   -2.844168   -0.030308
H       -2.051710   -3.815198   -0.051144
P        0.251621    1.619835    0.016530
Ni       1.651260   -0.076062    0.033163
H        2.602109    1.066209    0.064454
C        3.011086   -1.683382    0.474678
C        3.557123   -0.968272   -0.553604
H        2.416696   -2.568497    0.292309
H        3.306633   -1.497784    1.504845
H        3.360410   -1.238651   -1.589000
H        4.336281   -0.233962   -0.389568

25
Ni-N-t_177, G=-1047.873239 a.u., freq(imag)=i93.16
C        3.313278   -1.695258    0.057372
C        1.956445   -1.967352    0.033209
C        0.852477   -1.075865    0.003726
C        4.012892   -0.467105    0.054533
C        0.975661    0.332850   -0.012595
C        3.494806    0.813122    0.025577
C        2.140156    1.192393   -0.006071
H        3.950327   -2.577913    0.080833
H        1.683977   -3.019581    0.038761
H        5.097227   -0.546911    0.076609
H        4.213651    1.631012    0.027418
C        0.252125    2.412325   -0.054737
H       -0.487022    3.200544   -0.076360
C        1.631620    2.517257   -0.034344
H        2.214913    3.428586   -0.037519
N       -0.147326    1.104008   -0.041388
S       -0.754489   -1.727224   -0.014564
Ni      -1.864447    0.306999   -0.053895
H       -2.413610    1.674655   -0.144541
C       -3.653349   -0.754611   -0.395959
C       -3.882321    0.167375    0.597653
H       -3.434320   -1.790159   -0.161229
H       -3.918025   -0.539286   -1.428520
H       -3.769001   -0.101975    1.645566
H       -4.393221    1.101808    0.400617

27
Ni-N-t_178, G=-1049.045075 a.u., freq(imag)=i105.19
C        2.274750    1.768290   -0.436937
C        1.115812    1.015933   -0.266154
C        1.217380   -0.353177   -0.025589
C        2.473954   -1.018829    0.069205
C        3.636238   -0.244188   -0.093465
C        3.526988    1.124771   -0.342643
H        4.620086   -0.703317   -0.030303
H        4.428990    1.716391   -0.474173
C        0.766715   -2.462338    0.366144
H        0.144876   -3.331778    0.532806
N        0.178629   -1.229573    0.154956
C        2.145378   -2.390218    0.326352
H        2.832695   -3.214732    0.463654
H        2.220096    2.833591   -0.642453
S       -0.566103    1.619854   -0.352654
C       -0.765177    2.405565    1.299715
H       -1.810185    2.710132    1.401447
H       -0.501303    1.696090    2.086007
H       -0.123572    3.287218    1.355453
Ni      -1.560434   -0.561018   -0.013460
H       -1.962306   -1.929426    0.269352
C       -3.457359    0.359310    0.003510
C       -3.568213   -0.837622   -0.665053
H       -3.333723    1.288029   -0.544225
H       -3.756930    0.443597    1.045870
H       -3.453930   -0.892044   -1.745302
H       -4.004188   -1.710865   -0.193987

31
Ni-N-t_179, G=-765.708079 a.u., freq(imag)=i100.89
C       -2.255641    1.296173    0.035315
C       -1.116797    0.492658    0.001421
C       -1.096114   -0.886821    0.006302
C       -2.342629   -1.514875    0.052815
C       -3.520343   -0.743437    0.091471
C       -3.500930    0.651927    0.082882
H       -2.418370   -2.597432    0.058764
H       -4.474296   -1.259492    0.127891
H       -4.426490    1.217272    0.111652
C        0.333669   -2.363453   -1.295342
H        1.318769   -2.830457   -1.323184
H       -0.439340   -3.139244   -1.313421
H        0.211865   -1.715624   -2.165409
C       -0.410056    2.594104   -0.041607
H        0.368530    3.338503   -0.081462
N        0.217383   -1.541820   -0.045040
C        0.408056   -2.417378    1.157467
H       -0.358472   -3.199284    1.185735
H        1.394837   -2.878861    1.106771
H        0.334187   -1.809942    2.061373
O        0.029731    1.258936   -0.043771
C       -1.757330    2.658134    0.005986
H       -2.339863    3.568974    0.017214
Ni       1.607119   -0.086874   -0.056339
H        2.570231   -1.156977   -0.122771
C        2.996857    1.482696   -0.316629
C        3.590607    0.611155    0.558661
H        2.453476    2.346147    0.054271
H        3.249797    1.476821   -1.374706
H        3.468417    0.717849    1.634533
H        4.351776   -0.089830    0.233251

25
Ni-N-t_180, G=-745.113729 a.u., freq(imag)=i114.72
C        2.948610   -1.966845    0.049179
C        1.579944   -2.101862    0.028724
C        0.578424   -1.075339    0.002066
C        3.791287   -0.812188    0.048734
C        0.949381    0.302048   -0.006280
C        3.448571    0.517096    0.027539
C        2.126333    1.039944    0.001371
H        3.493373   -2.907886    0.068116
H        1.169678   -3.107982    0.032663
H        4.855940   -1.028353    0.067414
H        4.255223    1.245019    0.030863
C        0.370444    2.457453   -0.041528
H       -0.371470    3.240310   -0.061944
C        1.721865    2.427858   -0.021878
H        2.378080    3.287138   -0.023498
O       -0.665205   -1.359482   -0.014430
O       -0.127646    1.166273   -0.031679
Ni      -1.875655    0.174112   -0.052027
H       -2.674388    1.397171   -0.101210
C       -3.459510   -1.094111   -0.374872
C       -3.907776   -0.151305    0.528893
H       -3.027519   -2.032589   -0.041328
H       -3.724712   -1.019585   -1.427478
H       -3.795694   -0.302239    1.600825
H       -4.582782    0.643048    0.229508

23
Ni-N-t_181, G=-706.637661 a.u., freq(imag)=i124.42
C        0.878902    2.355586   -0.041311
C        2.211173    2.108868   -0.018388
C        2.397392    0.666132    0.009333
C        1.112483    0.152175    0.001590
C        3.448643   -0.272508    0.037673
C        0.685948   -1.173549    0.013972
C        1.757540   -2.087558    0.039890
C        3.091186   -1.623968    0.052780
H        4.490009    0.032133    0.046479
H        0.280076    3.251792   -0.065935
H        2.980709    2.869323   -0.021522
H        3.884199   -2.367776    0.074379
O        0.160724    1.160788   -0.029234
O       -0.614346   -1.418990    0.002330
H        1.546932   -3.152769    0.051161
Ni      -1.608007    0.221719   -0.051579
H       -2.321531    1.521325   -0.097527
C       -3.242715   -0.971988   -0.305334
C       -3.667069    0.116134    0.435536
H       -2.877614   -1.875476    0.168910
H       -3.451903   -1.028552   -1.371115
H       -3.630969    0.101588    1.522467
H       -4.287648    0.889956   -0.002305

23
Ni-N-t_182, G=-1091.379765 a.u., freq(imag)=i139.54
C       -0.219565    2.330530   -0.034292
C       -1.552741    2.520891    0.010605
C       -2.179593    1.213055    0.033995
C       -1.122258    0.303294    0.000352
C       -3.487272    0.704863    0.074967
C       -1.294387   -1.064855   -0.000441
C       -2.582537   -1.578925    0.038320
C       -3.665838   -0.678229    0.077241
H       -4.343624    1.370220    0.102981
H        0.626093    2.997166   -0.070491
H       -2.047512    3.482321    0.023611
H       -4.670745   -1.086263    0.108262
O        0.095752    0.954524   -0.039466
H       -2.752283   -2.650044    0.037798
Cl       0.173335   -2.058980   -0.059622
Ni       1.725541   -0.326571   -0.084349
H        2.705930   -1.375597   -0.211453
C        3.161223    1.124037   -0.319003
C        3.672752    0.248356    0.619518
H        2.648692    2.026526    0.001311
H        3.491205    1.086537   -1.355141
H        3.487976    0.388907    1.682975
H        4.447697   -0.467415    0.363651

23
Ni-N-t_183, G=-731.007652 a.u., freq(imag)=i159.27
C       -0.285583    2.274540   -0.015409
C       -1.630260    2.376159    0.033183
C       -2.175558    1.029392    0.043110
C       -1.058067    0.202348   -0.001325
C       -3.437897    0.411078    0.078606
C       -1.126903   -1.169135   -0.017923
C       -2.349958   -1.802441    0.014217
C       -3.501133   -0.983213    0.064662
H       -4.348423    0.999354    0.114600
H        0.518590    2.991997   -0.043912
H       -2.183574    3.304964    0.057660
H       -4.470714   -1.469201    0.091256
O        0.117382    0.920626   -0.035964
H       -2.422040   -2.884190    0.000224
F        0.104372   -1.823389   -0.075209
Ni       1.671105   -0.462893   -0.102566
H        2.573836   -1.570825   -0.268360
C        3.192882    0.873885   -0.290121
C        3.633584   -0.082025    0.612953
H        2.742251    1.797049    0.065652
H        3.531795    0.858414   -1.323994
H        3.455587    0.026598    1.681488
H        4.366691   -0.831194    0.330120

27
Ni-N-t_184, G=-746.283105 a.u., freq(imag)=i140.40
C        0.316123   -2.479767   -0.032992
C        1.661956   -2.574699    0.006610
C        2.197561   -1.225220    0.031383
C        1.079724   -0.401825    0.004301
C        3.459245   -0.605124    0.068070
C        1.100011    0.979084    0.003980
C        2.344417    1.595229    0.038347
C        3.504026    0.786981    0.071435
H        4.373704   -1.187673    0.091632
H       -0.481748   -3.203839   -0.066611
H        2.221311   -3.500053    0.015466
H        4.467732    1.285014    0.098750
O       -0.091733   -1.131542   -0.033048
O       -0.162264    1.569120   -0.036168
H        2.443216    2.674284    0.039062
C       -0.228212    3.020460   -0.083855
H        0.235030    3.429750    0.816923
H        0.282256    3.373419   -0.982979
H       -1.284250    3.274115   -0.119420
Ni      -1.643816    0.238922   -0.065529
H       -2.597491    1.316477   -0.154055
C       -3.088197   -1.206526   -0.315042
C       -3.636114   -0.285853    0.555659
H       -2.598328   -2.096512    0.069436
H       -3.363855   -1.211798   -1.367495
H       -3.511842   -0.382720    1.632388
H       -4.390153    0.422649    0.228043

29
Ni-N-t_185, G=-1051.096611 a.u., freq(imag)=i84.84
C       -3.350099    1.627766    0.223793
C       -1.999731    1.862907    0.123792
C       -0.908201    0.948863   -0.059836
C       -4.100680    0.410994    0.167740
C       -1.145538   -0.456724   -0.056083
C       -3.638042   -0.870801    0.050455
C       -2.271795   -1.274774   -0.032697
H       -3.957680    2.520508    0.352259
H       -1.713089    2.909010    0.177438
H       -5.178497    0.531015    0.235434
H       -4.371062   -1.672851    0.038176
C       -0.449989   -2.597874   -0.095592
H        0.336199   -3.334957   -0.111177
C       -1.796724   -2.637690   -0.070492
H       -2.409837   -3.528116   -0.065996
O       -0.020899   -1.274980   -0.086267
P        0.746246    1.433698   -0.363934
C        0.930487    3.227838    0.055552
H        1.986124    3.489359   -0.064377
H        0.357204    3.857932   -0.631267
H        0.637231    3.444148    1.087473
Ni       1.873304   -0.574797   -0.066950
H        2.365955   -1.963028   -0.153191
C        3.800928    0.192128   -0.250201
C        3.747165   -0.569496    0.901528
H        3.705503    1.271541   -0.209030
H        4.190611   -0.226407   -1.175273
H        3.515008   -0.113163    1.861973
H        4.150610   -1.575126    0.933563

31
Ni-N-t_186, G=-1052.335202 a.u., freq(imag)=i77.04
C       -2.650520   -0.993255    0.006003
C       -1.386700   -0.403008   -0.005248
C       -1.111519    0.955390    0.014862
C       -2.239760    1.789156    0.049835
C       -3.535336    1.243731    0.063422
C       -3.759418   -0.134844    0.041930
H       -2.120136    2.868504    0.067172
H       -4.385871    1.917428    0.091361
H       -4.770669   -0.528716    0.052432
C        0.961752    2.444403    1.464662
H        2.010640    2.758093    1.485374
H        0.330861    3.338566    1.439469
H        0.746581    1.882967    2.378176
C       -1.089102   -2.622055   -0.054468
H       -0.449180   -3.488746   -0.083963
C        0.903537    2.508368   -1.447602
H        0.267521    3.395041   -1.362373
H        1.948391    2.832783   -1.492078
H        0.661731    1.983596   -2.376061
O       -0.405796   -1.389202   -0.042551
C       -2.421942   -2.425639   -0.026280
H       -3.169059   -3.207255   -0.028283
P        0.662554    1.378220   -0.010612
Ni       1.506107   -0.871373   -0.055619
H        1.833428   -2.305484   -0.119238
C        3.481528   -0.362748   -0.530557
C        3.485810   -0.991382    0.696092
H        3.517595    0.718649   -0.607211
H        3.695123   -0.920692   -1.439600
H        3.434061   -0.418167    1.619910
H        3.756058   -2.036502    0.795938

25
Ni-N-t_187, G=-1068.078667 a.u., freq(imag)=i99.33
C        3.314858   -1.715365    0.056565
C        1.960727   -1.977892    0.034413
C        0.848717   -1.080630    0.004965
C        4.029958   -0.485607    0.053796
C        1.048953    0.319478   -0.009077
C        3.532480    0.795080    0.026822
C        2.163989    1.167334   -0.003336
H        3.945135   -2.601139    0.078902
H        1.679500   -3.027356    0.040611
H        5.112284   -0.579534    0.074755
H        4.248714    1.612250    0.028296
C        0.305959    2.436598   -0.053484
H       -0.498717    3.154137   -0.077720
C        1.652518    2.515898   -0.032555
H        2.240267    3.423311   -0.036868
O       -0.089053    1.107921   -0.039099
S       -0.741541   -1.722172   -0.016470
Ni      -1.907653    0.281893   -0.057540
H       -2.522039    1.615933   -0.146013
C       -3.706516   -0.697929   -0.434589
C       -3.906244    0.137061    0.647507
H       -3.495560   -1.753319   -0.294640
H       -4.003602   -0.389635   -1.434628
H       -3.761232   -0.223249    1.664306
H       -4.425803    1.082829    0.544245

23
Ni-N-t_188, G=-1029.631234 a.u., freq(imag)=i95.29
C       -0.256104    2.311496   -0.038344
C       -1.595948    2.488108   -0.000546
C       -2.202231    1.171924    0.027608
C       -1.135122    0.274983    0.003357
C       -3.501737    0.639244    0.064981
C       -1.203577   -1.110114    0.000536
C       -2.513917   -1.612965    0.036543
C       -3.626027   -0.750430    0.069852
H       -4.376614    1.281272    0.087501
H        0.578244    2.992448   -0.078271
H       -2.101765    3.444146    0.003083
H       -4.619101   -1.191131    0.097738
O        0.072792    0.958178   -0.032578
H       -2.667073   -2.687997    0.036081
S        0.284801   -2.064998   -0.056881
Ni       1.688928   -0.347192   -0.068095
H        2.585927   -1.473835   -0.198675
C        3.043124    1.265150   -0.179236
C        3.707332    0.234279    0.436934
H        2.549435    2.027274    0.416742
H        3.192638    1.482990   -1.233930
H        3.712566    0.129190    1.518687
H        4.421839   -0.378478   -0.101677

27
Ni-N-t_189, G=-1069.280214 a.u., freq(imag)=i100.91
C       -0.301796   -2.483970    0.309579
C       -1.639653   -2.649215    0.290620
C       -2.231530   -1.344383    0.071061
C       -1.155884   -0.460343   -0.024866
C       -3.525378   -0.816022   -0.054487
C       -1.265549    0.903627   -0.232284
C       -2.558960    1.414751   -0.372875
C       -3.667881    0.554911   -0.273857
H       -4.398594   -1.456847    0.011320
H        0.526339   -3.159568    0.445914
H       -2.156883   -3.590115    0.418545
H       -4.662509    0.975472   -0.380906
O        0.045120   -1.133896    0.113908
H       -2.709743    2.473012   -0.561915
S        0.249459    1.849250   -0.378590
C        0.299606    2.775284    1.215406
H        1.245911    3.320240    1.228394
H       -0.531984    3.482011    1.224910
H        0.238299    2.094784    2.065178
Ni       1.694974    0.126069   -0.078946
H        2.663268    1.195503   -0.124188
C        3.091137   -1.389272    0.357107
C        3.648097   -0.670573   -0.669620
H        2.532985   -2.296559    0.147634
H        3.393694   -1.223138    1.388872
H        3.471702   -0.938480   -1.709511
H        4.422685    0.068141   -0.492301

29
Ni-N-t_190, G=-760.743379 a.u., freq(imag)=i111.44
C        0.976337   -2.686021   -0.004993
C        2.302891   -2.407116   -0.003755
C        1.236166   -0.421446   -0.004910
H        3.156399   -3.067596   -0.003427
N        2.442751   -1.021043   -0.003661
N        0.332170   -1.453482   -0.006252
C        3.747001   -0.353925   -0.006972
H        4.324062   -0.676761    0.863123
H        4.287181   -0.608398   -0.922505
H        3.585720    0.721323    0.036568
H        0.459921   -3.631987   -0.006521
C       -1.043415   -1.147881    0.001810
C       -2.033363   -2.124234    0.034684
N       -1.298855    0.178101   -0.017914
C       -3.363317   -1.708516    0.052042
H       -1.779633   -3.177373    0.049737
C       -2.589902    0.556546    0.007034
C       -3.648948   -0.344419    0.040839
H       -4.161172   -2.443828    0.077225
H       -2.780621    1.621904   -0.000044
H       -4.668986    0.022065    0.057665
Ni       0.446118    1.284547   -0.037533
H        1.815068    1.763966   -0.034970
C       -0.462022    3.189315   -0.485783
C        0.404619    3.436800    0.537706
H       -1.519700    3.053517   -0.294604
H       -0.172897    3.356697   -1.521297
H        0.078316    3.401997    1.575267
H        1.396288    3.837515    0.363279

31
Ni-N-t_191, G=-836.953997 a.u., freq(imag)=i98.61
C        1.758138    1.781901    0.011696
C        1.024196    2.943831    0.001629
C       -0.482061    1.244596   -0.023822
H        1.339473    3.975490    0.007995
N       -0.320486    2.587836   -0.019959
N        0.794408    0.771500   -0.005646
C       -1.405967    3.572042   -0.037308
H       -1.335559    4.210427    0.846823
H       -1.332543    4.183427   -0.940189
H       -2.354052    3.037176   -0.031613
C        1.079009   -0.578188   -0.001767
C        2.425778   -0.973477    0.024720
N        0.003838   -1.383457   -0.024098
C        2.645507   -2.362840    0.031878
C        0.256887   -2.703259   -0.013701
C        1.554430   -3.225211    0.014222
H        3.659185   -2.752335    0.051778
H       -0.600370   -3.365656   -0.029263
H        1.694331   -4.300344    0.020216
C        3.450889    0.055041    0.043132
H        4.489795   -0.258102    0.063183
C        3.135922    1.380030    0.035964
H        3.907703    2.141379    0.049442
Ni      -1.735927   -0.175936   -0.047448
H       -2.718584    0.888984   -0.074071
C       -3.081410   -1.806960   -0.435802
C       -3.648116   -1.095061    0.580726
H       -2.497449   -2.696766   -0.230226
H       -3.379060   -1.647458   -1.470022
H       -3.458150   -1.347149    1.622094
H       -4.432308   -0.368700    0.400906

27
Ni-N-t_192, G=-722.221296 a.u., freq(imag)=i102.61
C       -2.135779    1.898849    0.019411
C        0.395973    1.638903    0.010865
C        0.987738    2.888507    0.056589
C       -3.126288    0.961108    0.008351
C       -1.157769   -0.142028   -0.011884
H       -4.199622    1.070894    0.011542
N       -2.511673   -0.282310   -0.010896
N       -0.945737    1.202499    0.007039
C       -3.235416   -1.545489   -0.035510
H       -3.900545   -1.614986    0.830970
H       -3.827648   -1.625577   -0.952791
H       -2.504934   -2.352892   -0.002796
C        2.529450    1.238330    0.001096
H        3.448188    0.666581   -0.019145
C        2.384046    2.618840    0.049740
H        3.181860    3.350143    0.075120
H       -2.179311    2.976196    0.035437
H        0.500204    3.854142    0.094766
N        1.302610    0.622187   -0.023025
Ni       0.445431   -1.159533   -0.039217
H       -0.433758   -2.344683   -0.057648
C        2.322033   -2.104636   -0.457707
C        1.724348   -2.822966    0.538877
H        3.042011   -1.328380   -0.236896
H        2.241482   -2.413621   -1.497394
H        1.915011   -2.595142    1.585450
H        1.198593   -3.748879    0.340668

29
Ni-N-t_193, G=-798.424417 a.u., freq(imag)=i87.81
C        2.314568    0.843765    0.020646
C        0.769750   -1.011630    0.002365
C        1.776056   -1.970624    0.026206
C        3.119316   -1.472196    0.051500
C        3.386929   -0.112926    0.048503
C        2.088020    2.215713    0.006128
C        0.030346    1.230231   -0.027266
H        3.959236   -2.162447    0.073106
H        4.409983    0.245943    0.066966
H        2.773341    3.048121    0.012890
N        0.707710    2.411215   -0.022859
N        1.029646    0.320067   -0.000551
C        0.077762    3.723728   -0.047351
H        0.370919    4.299850    0.835783
H        0.375053    4.269764   -0.948135
H       -1.002654    3.580576   -0.048294
C       -0.321630   -2.834265   -0.013949
H       -1.181689   -3.492523   -0.032721
C        1.019197   -3.197822    0.015851
H        1.402954   -4.209718    0.027247
N       -0.489376   -1.448601   -0.020748
Ni      -1.649821    0.265823   -0.049147
H       -2.243778    1.604411   -0.105300
C       -3.363414   -0.970628   -0.380354
C       -3.713913   -0.021027    0.538708
H       -3.012028   -1.947660   -0.072938
H       -3.597312   -0.845275   -1.435017
H       -3.612943   -0.206732    1.605734
H       -4.279872    0.859985    0.259968

26
Ni-N-t_194, G=-705.019317 a.u., freq(imag)=i132.71
C        0.649992    1.499291    0.010043
C        1.006289    2.855098    0.039172
C       -0.197155    3.581003    0.004004
C       -1.234472    2.641860   -0.044886
N       -0.725024    1.385858   -0.041421
H        2.009665    3.260367    0.080515
H       -0.308890    4.657585    0.012478
H       -2.302559    2.807169   -0.079757
C        1.389472    0.277714    0.018300
C        2.798438    0.202515    0.066714
N        0.629192   -0.865299   -0.027429
C        3.423753   -1.029575    0.063748
H        3.371429    1.122736    0.105036
C        1.263774   -2.051261   -0.031466
C        2.642438   -2.193451    0.012026
H        4.507976   -1.093649    0.100108
H        0.636089   -2.934152   -0.074463
H        3.088230   -3.181979    0.005047
Ni      -1.371909   -0.369616   -0.075681
H       -2.675908    0.269993   -0.176523
C       -2.055033   -2.323062   -0.360278
C       -2.873567   -1.734130    0.574910
H       -1.241937   -2.964728   -0.046245
H       -2.357510   -2.397422   -1.402305
H       -2.660713   -1.819826    1.638501
H       -3.865158   -1.376768    0.324893

26
Ni-N-t_195, G=-725.257326 a.u., freq(imag)=i112.70
C        1.702637    2.221371   -0.016245
C        0.929920    3.333931    0.040990
C       -0.433170    2.897795    0.068947
C       -0.419685    1.534274    0.026994
O        0.898945    1.096611   -0.024323
H        2.765375    2.050410   -0.059814
H        1.284023    4.354795    0.059440
H       -1.308284    3.530495    0.114000
C       -1.409310    0.478370    0.015130
C       -2.783779    0.740654    0.049393
N       -0.930258   -0.796166   -0.035445
C       -3.678141   -0.322478    0.030470
H       -3.135728    1.765394    0.089362
C       -1.809449   -1.822396   -0.054275
C       -3.183397   -1.627974   -0.022996
H       -4.747158   -0.136270    0.056547
H       -1.383006   -2.815864   -0.094559
H       -3.846537   -2.485445   -0.040094
Ni       0.995321   -0.972862   -0.068418
H        0.825246   -2.396539   -0.162379
C        3.073414   -1.016090   -0.351348
C        2.808961   -2.025095    0.538999
H        3.391563   -0.042304    0.007943
H        3.225816   -1.224061   -1.408261
H        2.820887   -1.851113    1.613044
H        2.771056   -3.063274    0.226815

28
Ni-N-t_196, G=-801.445103 a.u., freq(imag)=i93.68
C       -3.182303    1.425283    0.046390
C       -1.801066    1.680411    0.022356
C       -0.792166    0.706260    0.001679
C       -3.831501    0.187994    0.049928
C       -0.817960   -0.673711   -0.007210
C       -3.314277   -1.119039    0.029635
C       -1.981970   -1.540250    0.002596
H       -3.826805    2.300704    0.062841
H       -4.916373    0.245196    0.069763
H       -4.058482   -1.912684    0.035040
O        0.446839    1.299371   -0.019015
N        0.322048   -1.398578   -0.034583
C       -0.061858   -2.722008   -0.044233
H        0.686741   -3.501940   -0.066404
C        0.225167    2.677789   -0.014191
C       -1.095583    2.948501    0.011644
H       -1.542260    3.933032    0.020369
H        1.112223    3.290986   -0.033991
C       -1.438532   -2.854990   -0.021573
H       -1.994398   -3.782241   -0.022353
Ni       1.921300   -0.380568   -0.051842
H        2.634099   -1.624290   -0.140437
C        3.521233    0.944848   -0.260629
C        4.033246   -0.118634    0.435680
H        3.158013    1.821696    0.270501
H        3.689697    1.050017   -1.330364
H        4.026399   -0.144015    1.522878
H        4.631121   -0.880184   -0.054510

24
Ni-N-t_197, G=-686.746533 a.u., freq(imag)=i98.55
C        0.826284    2.506020   -0.037642
C       -0.225572    3.356241    0.037822
C       -1.421376    2.565089    0.086420
C       -1.043242    1.251269    0.035029
O        0.353712    1.198899   -0.037981
H        1.893418    2.627758   -0.111646
H       -0.164452    4.435910    0.053866
H       -2.437548    2.925821    0.148981
C       -1.648975   -0.043045    0.025021
C       -2.975163   -0.474261    0.060951
N       -0.806901   -1.141934   -0.048846
C       -2.937370   -1.884949    0.008284
H       -3.852621    0.157428    0.116009
C       -1.596641   -2.253856   -0.058202
H       -3.785840   -2.556979    0.016730
H       -1.158638   -3.240783   -0.109943
Ni       1.019975   -0.783009   -0.074267
H        1.173477   -2.212447   -0.193911
C        3.009575   -0.154293   -0.232075
C        3.023413   -1.342103    0.454122
H        3.003948    0.787001    0.308506
H        3.246544   -0.111163   -1.292459
H        2.975973   -1.369947    1.539946
H        3.299441   -2.272670   -0.029191

14
Ni-O-c_031, G=-885.603778 a.u.
C        2.411160    0.290733    0.000583
H        3.366723    0.798596    0.001228
C        2.253359   -1.022242    0.000320
H        3.027103   -1.778605    0.000707
F        0.988637   -1.562820   -0.000494
Cl       1.014372    1.365105   -0.000289
Ni      -0.625644   -0.196607   -0.000093
H       -1.923505   -1.336049    0.000054
C       -2.778060   -0.531116    0.000272
C       -2.201045    0.835888    0.000262
H       -3.323078   -0.803017    0.907194
H       -3.323410   -0.802889   -0.906488
H       -2.280000    1.422924    0.916109
H       -2.280330    1.423047   -0.915477

14
Ni-O-c_032, G=-823.873222 a.u.
C        2.318668    0.355826   -0.000096
H        3.300509    0.823263   -0.000173
C        2.261836   -0.971594   -0.000103
H        3.037311   -1.722332   -0.000180
F        0.989270   -1.579064    0.000012
S        0.918542    1.424981    0.000043
Ni      -0.539801   -0.181186    0.000100
H       -1.931557   -1.392490    0.000085
C       -2.741626   -0.579233   -0.000069
C       -2.125606    0.799470   -0.000168
H       -3.319288   -0.813046    0.898426
H       -3.319115   -0.813229   -0.898627
H       -2.266666    1.388167    0.906777
H       -2.266499    1.387941   -0.907286

18
Ni-O-c_033, G=-863.509347 a.u.
C        2.257342   -0.356387   -0.243812
H        3.299481   -0.103394   -0.412090
C        1.908986   -1.588302    0.098308
H        2.539629   -2.453041    0.259353
F        0.577997   -1.897352    0.294909
S        1.032513    0.906310   -0.563505
C        1.365982    2.099075    0.801693
H        0.628238    2.897730    0.697543
H        1.276659    1.616702    1.775072
H        2.367193    2.511133    0.658646
Ni      -0.746666   -0.284017   -0.005115
H       -2.244826   -1.172629    0.352580
C       -2.938454   -0.264376    0.150434
C       -2.143890    0.944676   -0.227387
H       -3.472569   -0.177288    1.099462
H       -3.585534   -0.646916   -0.642220
H       -2.101936    1.756818    0.499973
H       -2.221670    1.290450   -1.258607

18
Ni-O-c_034, G=-495.470484 a.u.
C        2.153725    0.155601    0.000002
H        3.134535    0.631602   -0.000011
C        1.996467   -1.322581    0.000032
H        2.871725   -1.982816    0.000047
N        1.050308    0.819526   -0.000003
O        0.855771   -1.785504    0.000037
C        1.068536    2.280063   -0.000007
H        0.529272    2.632160   -0.884492
H        0.529124    2.632176    0.884380
H        2.088464    2.674726    0.000067
Ni      -0.507299   -0.285911   -0.000039
H       -1.926020   -1.302455   -0.000213
C       -2.687113   -0.414992   -0.000001
C       -1.971704    0.892344    0.000090
H       -3.263168   -0.626060    0.903787
H       -3.263332   -0.625796   -0.903748
H       -2.026982    1.488265    0.912089
H       -2.027032    1.488460   -0.911779

22
Ni-O-c_035, G=-801.489962 a.u.
C       -1.726595    1.473173    0.000059
H       -2.671961    2.007677    0.000166
C       -0.472197    2.220721    0.000050
H       -0.507432    3.312955    0.000109
N        0.663121    1.603237   -0.000023
C       -3.084403   -1.142301    0.000033
H       -3.121829   -1.783016   -0.887272
H       -3.121645   -1.783125    0.887268
H       -3.942793   -0.465453    0.000165
C        1.902250    2.377201   -0.000023
H        2.490786    2.114804    0.885996
H        2.490797    2.114785   -0.886028
H        1.714279    3.456322   -0.000039
P       -1.523504   -0.189385   -0.000067
Ni       0.620283   -0.408782   -0.000020
H        2.386879   -0.711868   -0.000049
C        2.283713   -1.871127    0.000086
C        0.847994   -2.288506   -0.000007
H        2.834795   -2.144989    0.902664
H        2.834935   -2.145200   -0.902345
H        0.475653   -2.761969    0.909018
H        0.475745   -2.761893   -0.909112

18
Ni-O-c_036, G=-818.438257 a.u.
C        2.377512   -0.332806   -0.000002
H        3.457290   -0.476191    0.000009
C        1.866615    1.034770   -0.000015
H        2.572600    1.866651   -0.000046
N        0.591934    1.246735    0.000014
C        0.107001    2.626885    0.000004
H       -0.518353    2.778826   -0.884721
H       -0.518262    2.778870    0.884787
H        0.930327    3.346941   -0.000052
S        1.373446   -1.628579    0.000007
Ni      -0.559125   -0.281676   -0.000004
H       -1.654486   -1.616260   -0.000017
C       -2.634748   -0.961265   -0.000005
C       -2.297667    0.482560    0.000007
H       -3.127165   -1.324203    0.904982
H       -3.127177   -1.324187   -0.904992
H       -2.495115    1.042860    0.914078
H       -2.495107    1.042861   -0.914066

18
Ni-O-c_037, G=-880.650620 a.u.
C        2.455978   -0.126671   -0.000361
H        3.510846   -0.341270   -0.000585
C        1.818378    1.067604   -0.000144
H        2.458277    1.954345   -0.000397
N        0.481276    1.262314    0.000499
C       -0.030328    2.619433   -0.000073
H       -0.648378    2.820081   -0.886327
H       -0.650117    2.819962    0.884955
H        0.792900    3.347522    0.000789
Cl       1.412131   -1.579096    0.000011
Ni      -0.562728   -0.269370    0.000218
H       -1.646340   -1.681879    0.000171
C       -2.619740   -1.053315   -0.000256
C       -2.303236    0.414578   -0.000298
H       -3.127290   -1.412955    0.898844
H       -3.126663   -1.413152   -0.899628
H       -2.554390    0.964266    0.907804
H       -2.553932    0.964114   -0.908619

18
Ni-O-c_038, G=-520.276210 a.u.
C        2.178877   -1.131699    0.065702
H        2.995254   -1.832244    0.053729
C        2.109127    0.210290   -0.000611
H        3.042440    0.776057    0.032937
N        0.935517    0.886505   -0.134196
C        0.926033    2.320772    0.056902
H        0.162858    2.783049   -0.578621
H        0.716975    2.620639    1.097720
H        1.897792    2.755361   -0.222703
F        0.908413   -1.782765    0.021702
Ni      -0.497336   -0.268854   -0.035833
H       -1.925299   -1.372753    0.000506
C       -2.694305   -0.516052    0.043189
C       -2.002273    0.824393    0.028303
H       -3.244432   -0.735168    0.962400
H       -3.318820   -0.716047   -0.832013
H       -2.083548    1.415028    0.942414
H       -2.146888    1.427106   -0.869912

26
Ni-O-c_039, G=-554.950354 a.u.
C        0.070001   -2.169435   -0.072491
H       -0.065394   -3.255680   -0.095509
C        1.325160   -1.652230   -0.036376
H        2.253070   -2.209937   -0.105029
N       -1.019837   -1.371240   -0.100801
N        1.417045   -0.188566    0.016649
C       -2.324054   -1.969034    0.082916
H       -3.083561   -1.430139   -0.499360
H       -2.338139   -3.016938   -0.257470
H       -2.662493   -1.968054    1.135030
C        2.184869    0.320858   -1.149274
H        2.263348    1.410222   -1.104473
H        3.195160   -0.114239   -1.150793
H        1.671065    0.026489   -2.065760
C        2.082187    0.242089    1.275121
H        3.095627   -0.181911    1.327053
H        2.145299    1.333176    1.314755
H        1.502335   -0.124921    2.123305
Ni      -0.443145    0.452670   -0.019016
H       -2.062092    1.073213   -0.011370
C       -1.754392    2.203655   -0.005807
C       -0.264904    2.354807   -0.006069
H       -2.261044    2.562495    0.894642
H       -2.262134    2.571070   -0.902133
H        0.162376    2.788982    0.900622
H        0.160986    2.795806   -0.910106

22
Ni-O-c_040, G=-535.534165 a.u.
C       -2.209944    0.362194   -0.313145
H       -3.254984    0.276347   -0.577081
C       -1.477050    1.478244   -0.108893
H       -1.960488    2.454397   -0.184905
N       -0.152353    1.426266    0.210189
C        0.618177    2.650614    0.176493
H        1.456967    2.588734    0.877949
H        1.036013    2.881144   -0.818979
H       -0.003906    3.507412    0.478392
O       -1.464347   -0.851320   -0.318470
C       -2.070102   -1.895461    0.452506
H       -3.064801   -2.118347    0.048053
H       -1.437535   -2.781730    0.356640
H       -2.161071   -1.602008    1.504622
Ni       0.477760   -0.292118   -0.033619
H        1.169229   -1.958673   -0.186833
C        2.266503   -1.609563   -0.124994
C        2.338559   -0.111056    0.030653
H        2.689310   -1.994252   -1.057559
H        2.650568   -2.177516    0.727639
H        2.766485    0.432890   -0.813661
H        2.721325    0.247772    0.987774

26
Ni-O-c_041, G=-841.593307 a.u.
C        0.208573    2.147476    0.000069
H        0.072536    3.234953    0.000215
C        1.493215    1.643061    0.000061
H        2.355890    2.300868    0.000159
N       -0.917366    1.414180   -0.000091
C       -2.198128    2.094052   -0.000001
H       -2.794992    1.832806    0.884904
H       -2.062941    3.185438   -0.000428
H       -2.795401    1.832161   -0.884427
C        2.592269   -0.693832    1.434252
H        2.695614   -1.784934    1.425544
H        3.592114   -0.245704    1.403089
H        2.103934   -0.395390    2.366377
C        2.593405   -0.693733   -1.433657
H        3.593231   -0.245625   -1.401646
H        2.696725   -1.784837   -1.424929
H        2.105842   -0.395229   -2.366167
P        1.562686   -0.120802   -0.000105
Ni      -0.712991   -0.454253   -0.000188
H       -0.644750   -2.180896   -0.000364
C       -1.814636   -2.341270   -0.000105
C       -2.530448   -1.035248    0.000175
H       -1.947631   -2.948829    0.899329
H       -1.948090   -2.948677   -0.899574
H       -3.071077   -0.773691    0.910096
H       -3.071491   -0.773599   -0.909475

22
Ni-O-c_042, G=-858.536617 a.u.
C       -2.052673    1.035968   -0.328737
H       -3.053301    1.389052   -0.540092
C       -0.995390    1.870760   -0.070445
H       -1.195361    2.945582   -0.006671
N        0.278003    1.479120    0.103094
C        1.296613    2.474411    0.373582
H        1.814899    2.272746    1.320869
H        2.059433    2.499656   -0.417417
H        0.854322    3.478398    0.443193
S       -1.693805   -0.673803   -0.522316
C       -2.236157   -1.442398    1.071914
H       -3.324091   -1.373327    1.145695
H       -1.941641   -2.496683    1.058203
H       -1.771217   -0.929652    1.916095
Ni       0.588013   -0.343116   -0.126410
H        0.990996   -2.048368   -0.319772
C        2.131893   -1.908188   -0.121470
C        2.452115   -0.468365    0.136134
H        2.568549   -2.323703   -1.033799
H        2.301081   -2.578858    0.725630
H        3.035385    0.043169   -0.630716
H        2.773051   -0.216867    1.147792

22
Ni-O-c_043, G=-920.306743 a.u.
C        2.279008   -0.792341   -0.000242
H        3.266560   -1.235527   -0.000405
C        2.028824    0.509561   -0.000249
H        2.863164    1.210092   -0.000428
N        0.700600    1.106046    0.000014
C        0.585941    1.968688   -1.226123
H       -0.376876    2.479665   -1.210808
H        1.389721    2.714773   -1.237606
H        0.658101    1.343275   -2.117384
C        0.586235    1.968254    1.226491
H       -0.376592    2.479226    1.211597
H        0.658625    1.342524    2.117511
H        1.390010    2.714342    1.238043
Cl       0.980195   -1.976086    0.000044
Ni      -0.693987   -0.291329    0.000021
H       -1.970611   -1.479906    0.000045
C       -2.840799   -0.699545   -0.000022
C       -2.302518    0.689407   -0.000122
H       -3.384324   -0.983133    0.904175
H       -3.384290   -0.983272   -0.904196
H       -2.444805    1.271172    0.911185
H       -2.444716    1.270992   -0.911559

22
Ni-O-c_044, G=-559.940643 a.u.
C       -1.853521    1.564366   -0.000048
H       -2.558846    2.383766   -0.000082
C       -2.083529    0.261927   -0.000065
H       -3.102294   -0.118977   -0.000120
N       -1.000324   -0.712694    0.000003
C       -1.126265   -1.570422   -1.225943
H       -0.336962   -2.322921   -1.212374
H       -2.102458   -2.070312   -1.235793
H       -1.027331   -0.948346   -2.116812
C       -1.126317   -1.570315    1.226021
H       -0.337011   -2.322811    1.212551
H       -1.027425   -0.948160    2.116840
H       -2.102509   -2.070207    1.235872
F       -0.544526    2.003492    0.000022
Ni       0.677127    0.302259    0.000003
H        2.175398    1.218781    0.000019
C        2.862317    0.280138   -0.000001
C        2.046171   -0.972680   -0.000023
H        3.455496    0.440785    0.903187
H        3.455491    0.440819   -0.903186
H        2.069380   -1.573178    0.910459
H        2.069373   -1.573143   -0.910527

22
Ni-O-c_045, G=-535.562942 a.u.
C       -1.555719    1.710702    0.000192
H       -2.225336    2.578503    0.000362
C       -2.066956    0.459083    0.000247
H       -3.119354    0.191168    0.000448
O       -0.267556    1.956963   -0.000067
N       -1.085386   -0.634757   -0.000006
C       -1.243669   -1.477441   -1.214350
H       -1.105433   -0.853710   -2.098738
H       -0.503381   -2.281748   -1.210819
H       -2.252831   -1.913716   -1.239451
C       -1.243222   -1.477553    1.214321
H       -1.104685   -0.853896    2.098714
H       -2.252368   -1.913850    1.239744
H       -0.502912   -2.281837    1.210457
Ni       0.633575    0.292178   -0.000151
H        2.192906    1.113876    0.000017
C        2.827086    0.141188    0.000104
C        1.949137   -1.079553    0.000065
H        3.437678    0.271821    0.898008
H        3.437926    0.271797   -0.897635
H        1.997806   -1.690113    0.904841
H        1.998074   -1.690233   -0.904610

26
Ni-O-c_046, G=-575.213888 a.u.
C        2.140179    0.550802   -0.097093
H        3.221754    0.620742   -0.142636
C        1.318552    1.593767   -0.034944
H        1.686241    2.616091   -0.036779
O        1.605048   -0.718684   -0.146647
N       -0.126274    1.399038    0.020981
C       -0.753591    2.081690   -1.156757
H       -0.381219    1.630741   -2.077902
H       -1.836860    1.966855   -1.101982
H       -0.502541    3.149611   -1.147931
C        2.507036   -1.818473    0.140809
H        3.386417   -1.739303   -0.503324
H        2.793964   -1.799317    1.195472
H        1.960630   -2.731507   -0.090942
C       -0.650389    2.007068    1.286396
H       -1.734678    1.891987    1.316298
H       -0.202662    1.502471    2.143946
H       -0.398774    3.074329    1.321446
Ni      -0.415180   -0.541931   -0.027448
H       -0.737361   -2.261447   -0.067764
C       -1.898802   -2.153840   -0.021654
C       -2.284969   -0.712115    0.035942
H       -2.139478   -2.732977    0.872872
H       -2.204455   -2.678127   -0.930059
H       -2.722862   -0.363846    0.972381
H       -2.787656   -0.309420   -0.844448

30
Ni-O-c_047, G=-881.274570 a.u.
C       -0.653190   -2.127120   -0.000071
H       -1.198352   -3.072788   -0.000111
C        0.680228   -2.071072   -0.000083
H        1.266146   -2.988267   -0.000131
N       -1.495194   -0.935083   -0.000002
P        1.449187   -0.421376   -0.000011
C       -2.359691   -0.965080   -1.220495
H       -2.970230   -1.877422   -1.247372
H       -3.023529   -0.097274   -1.208277
H       -1.730748   -0.927787   -2.112118
C       -2.359621   -0.965169    1.220540
H       -3.023458   -0.097361    1.208424
H       -2.970160   -1.877512    1.247385
H       -1.730627   -0.927944    2.112130
C        2.571066   -0.367854   -1.456296
H        3.088892    0.596062   -1.477206
H        3.315872   -1.168888   -1.404239
H        1.993282   -0.472364   -2.378457
C        2.571078   -0.368005    1.456272
H        3.315884   -1.169033    1.404125
H        3.088903    0.595909    1.477279
H        1.993302   -0.472613    2.378427
Ni      -0.341887    0.766551    0.000034
H       -1.708093    1.969101    0.000056
C       -1.010935    2.892447   -0.000081
C        0.437529    2.486432    0.000101
H       -1.329048    3.424904    0.899445
H       -1.328919    3.424585   -0.899838
H        0.996612    2.726972    0.905481
H        0.996873    2.727051   -0.905094

22
Ni-O-c_048, G=-858.544179 a.u.
C        2.135706   -1.037561   -0.000019
H        3.103238   -1.536869   -0.000036
C        2.105964    0.301030   -0.000017
H        2.994448    0.931187   -0.000049
N        0.830837    1.026729    0.000021
C        0.768571    1.883593   -1.217014
H       -0.155780    2.464680   -1.213381
H        1.627938    2.569128   -1.240407
H        0.797605    1.244136   -2.100799
C        0.768536    1.883518    1.217107
H       -0.155805    2.464620    1.213486
H        0.797535    1.244006    2.100852
H        1.627908    2.569044    1.240567
S        0.710356   -2.052236    0.000019
Ni      -0.666975   -0.250151   -0.000043
H       -2.004300   -1.321533    0.000040
C       -2.830102   -0.480997    0.000061
C       -2.219916    0.879172   -0.000052
H       -3.392858   -0.741215    0.900361
H       -3.392942   -0.741309   -0.900159
H       -2.362872    1.467280    0.908227
H       -2.362916    1.467227   -0.908360

26
Ni-O-c_049, G=-898.200084 a.u.
C        1.790469    1.375519   -0.165480
H        2.730430    1.919146   -0.191740
C        0.635036    1.998333    0.053719
H        0.596689    3.076076    0.211744
N       -0.659622    1.324481    0.082719
C       -1.476772    1.842444   -1.067199
H       -2.473311    1.402411   -1.021341
H       -1.561443    2.934682   -1.008718
H       -0.995198    1.567423   -2.007003
C       -1.335649    1.690173    1.370370
H       -2.336882    1.259817    1.381711
H       -0.757280    1.297027    2.208084
H       -1.411332    2.781050    1.460754
S        1.833283   -0.357241   -0.563996
C        2.865779   -1.039564    0.798279
H        2.411723   -0.845993    1.770855
H        2.940800   -2.114873    0.620424
H        3.862706   -0.597467    0.740888
Ni      -0.420596   -0.633253   -0.089711
H       -0.315233   -2.348110   -0.238129
C       -1.462547   -2.551639   -0.061600
C       -2.188572   -1.278746    0.177061
H       -1.425154   -3.232909    0.791668
H       -1.727761   -3.074449   -0.983320
H       -2.559214   -1.110184    1.188347
H       -2.884479   -0.957204   -0.598310

18
Ni-O-c_050, G=-782.071401 a.u.
C       -1.412548    1.971085    0.000006
H       -1.935635    2.935239    0.000037
C       -2.182251    0.732751   -0.000002
H       -3.268199    0.751008   -0.000006
O       -0.166096    1.975844   -0.000017
P       -1.189350   -0.623541    0.000039
C       -2.088682   -2.209581    0.000021
H       -3.168887   -2.043556    0.000014
H       -1.801968   -2.786987   -0.886238
H       -1.801979   -2.786989    0.886282
Ni       0.788629    0.210910   -0.000035
H        2.475081    0.895706   -0.000299
C        2.979884   -0.144745    0.000154
C        1.972065   -1.253755   -0.000103
H        3.592528   -0.098076    0.903561
H        3.593233   -0.098379   -0.902799
H        1.896162   -1.851008    0.909478
H        1.896242   -1.850611   -0.909959

14
Ni-O-c_051, G=-799.010625 a.u.
C        2.107918   -1.104977   -0.000013
H        2.966777   -1.786219   -0.000066
C        2.325631    0.360223    0.000061
H        3.334366    0.770299    0.000032
O        0.959158   -1.554732   -0.000062
S        1.012859    1.348135    0.000141
Ni      -0.534665   -0.207843   -0.000097
H       -1.927199   -1.343849   -0.000030
C       -2.727841   -0.501368    0.000412
C       -2.096073    0.850963   -0.000323
H       -3.293074   -0.735137    0.905752
H       -3.294195   -0.735446   -0.904163
H       -2.176472    1.444875    0.911376
H       -2.176402    1.443740   -0.912782

14
Ni-O-c_052, G=-861.249596 a.u.
C       -2.412371   -0.106275    0.000169
H       -3.408493   -0.518252    0.000210
C       -1.978433    1.171807    0.000019
H       -2.744614    1.956284   -0.000000
O       -0.734602    1.567556   -0.000118
Cl      -1.099260   -1.342050    0.000185
Ni       0.542877    0.175443   -0.000239
H        1.855529    1.300812    0.000631
C        2.702856    0.491308    0.000686
C        2.125050   -0.883997   -0.000409
H        3.258966    0.762619    0.901707
H        3.259978    0.763622   -0.899413
H        2.259494   -1.470630    0.909294
H        2.260198   -1.469514   -0.910726

14
Ni-O-c_053, G=-500.871753 a.u.
C        2.262451    0.651190    0.000077
H        3.064072    1.369035    0.000182
C        2.175652   -0.688414    0.000048
H        3.101250   -1.272726    0.000119
O        1.037053   -1.344236   -0.000045
F        0.971290    1.300689   -0.000028
Ni      -0.380049   -0.092118   -0.000054
H       -1.587054   -1.295171    0.000103
C       -2.501463   -0.545703    0.000102
C       -2.025602    0.863033    0.000011
H       -3.029457   -0.866672    0.901633
H       -3.029547   -0.866793   -0.901332
H       -2.191024    1.439378    0.911189
H       -2.191139    1.439316   -0.911187

18
Ni-O-c_054, G=-516.134875 a.u.
C       -1.861410   -1.343727    0.033326
H       -2.643885   -2.107344    0.078130
C       -2.193076   -0.057808   -0.191976
H       -3.153601    0.383080   -0.421438
O       -0.616525   -1.740520    0.196989
O       -1.066182    0.821847   -0.322800
C       -1.239638    2.091082    0.325552
H       -2.127569    2.579946   -0.090949
H       -1.363291    1.960278    1.406161
H       -0.353882    2.687615    0.107382
Ni       0.509702   -0.242082   -0.019240
H        1.914315   -1.217408    0.192898
C        2.683120   -0.340645    0.070567
C        1.981916    0.960497   -0.151684
H        3.284721   -0.697807   -0.769474
H        3.241150   -0.417850    1.007564
H        2.106012    1.411600   -1.137621
H        2.060552    1.689176    0.657847

22
Ni-O-c_055, G=-822.210349 a.u.
C        1.036563    2.180332   -0.000009
H        1.402910    3.216244   -0.000019
C        1.940640    1.144790   -0.000002
H        3.014297    1.306604    0.000001
O       -0.256899    2.053421   -0.000017
C        1.710289   -1.448353    1.440092
H        1.445492   -0.931040    2.366079
H        1.224918   -2.429886    1.432782
H        2.797040   -1.588225    1.410829
C        1.710317   -1.448360   -1.440094
H        1.445537   -0.931050   -2.366088
H        2.797068   -1.588231   -1.410808
H        1.224947   -2.429893   -1.432791
P        1.141808   -0.439974   -0.000009
Ni      -0.896563    0.252947    0.000029
H       -2.705252    0.730746   -0.000137
C       -3.072047   -0.353808   -0.000045
C       -1.917138   -1.336364    0.000003
H       -3.697972   -0.398901   -0.896110
H       -3.697946   -0.398783    0.896043
H       -1.835443   -1.948645   -0.901343
H       -1.835498   -1.948640    0.901357

18
Ni-O-c_056, G=-839.143931 a.u.
C       -2.232423   -0.495054   -0.243306
H       -3.285322   -0.382579   -0.470889
C       -1.636065   -1.658274    0.150321
H       -2.267116   -2.540786    0.317906
O       -0.361184   -1.827198    0.342806
S       -1.130878    0.851361   -0.579497
C       -1.353569    1.983558    0.862554
H       -1.240249    1.432059    1.796990
H       -0.600349    2.772524    0.789327
H       -2.352038    2.424215    0.804571
Ni       0.678100   -0.280332   -0.025061
H        2.206373   -1.113132    0.374802
C        2.879945   -0.194713    0.162878
C        2.062849    0.990776   -0.269666
H        3.562636   -0.582692   -0.598105
H        3.401411   -0.068970    1.115766
H        2.202658    1.314365   -1.302321
H        2.044311    1.832343    0.426492

18
Ni-O-c_057, G=-900.881583 a.u.
C       -2.398995   -0.390616   -0.013375
H       -3.432035   -0.708258   -0.017875
C       -1.991410    0.872765   -0.045348
H       -2.687080    1.704325   -0.074288
O       -0.652179    1.211889   -0.064047
C       -0.373481    2.641547    0.075799
H       -0.633851    2.958359    1.087907
H        0.689342    2.767827   -0.108544
H       -0.953171    3.184677   -0.673319
Cl      -1.229114   -1.701423    0.030337
Ni       0.644033   -0.244540   -0.006779
H        1.794850   -1.507987    0.025372
C        2.743594   -0.805383    0.006488
C        2.326056    0.614418   -0.024298
H        3.247767   -1.164338   -0.893535
H        3.251909   -1.123671    0.919430
H        2.482198    1.164248   -0.953438
H        2.484932    1.204617    0.879136

18
Ni-O-c_058, G=-540.510995 a.u.
C       -2.117711   -1.218624    0.000937
H       -2.913626   -1.947622    0.009942
C       -2.184089    0.100999   -0.097190
H       -3.112676    0.652690   -0.179609
O       -1.009250    0.835795   -0.143462
C       -1.135748    2.261621    0.148204
H       -1.356016    2.397138    1.209319
H       -0.181421    2.711186   -0.114735
H       -1.930505    2.672891   -0.477779
F       -0.854123   -1.782238    0.090591
Ni       0.581419   -0.262694   -0.003371
H        1.963592   -1.282004    0.093533
C        2.747890   -0.410466    0.025772
C        2.053423    0.899363   -0.072786
H        3.315756   -0.703928   -0.859918
H        3.313898   -0.568434    0.946627
H        2.103339    1.424231   -1.027909
H        2.096452    1.555705    0.797652

26
Ni-O-c_059, G=-861.858305 a.u.
C        0.087330    2.323124   -0.033786
H        0.356053    3.375926   -0.047548
C       -1.165396    1.857039   -0.017356
H       -1.995829    2.557520   -0.023108
O        1.165568    1.460404   -0.047046
C       -2.449492   -0.365806   -1.439527
H       -1.935419   -0.096159   -2.365818
H       -2.641918   -1.443153   -1.445607
H       -3.406122    0.164661   -1.390024
C        2.478031    2.077246    0.050140
H        2.598560    2.806724   -0.754574
H        2.590889    2.551167    1.028472
H        3.203738    1.274048   -0.066181
C       -2.421233   -0.332577    1.480491
H       -2.614012   -1.409361    1.514126
H       -1.889257   -0.043027    2.390515
H       -3.378356    0.197590    1.437780
P       -1.396728    0.059319    0.005753
Ni       0.686174   -0.537559   -0.009539
H        2.378701   -1.254444   -0.019900
C        2.000881   -2.342078   -0.005544
C        0.495212   -2.400804    0.011044
H        2.472845   -2.745090    0.893598
H        2.453629   -2.762029   -0.906807
H        0.043540   -2.787492    0.925757
H        0.024472   -2.805105   -0.886276

18
Ni-O-c_060, G=-839.120687 a.u.
C       -2.304945   -0.566213   -0.054729
H       -3.335727   -0.910835   -0.080615
C       -2.071225    0.741719   -0.181903
H       -2.799267    1.531076   -0.330339
O       -0.727965    1.190427   -0.226535
C       -0.536091    2.517611    0.290722
H       -0.710903    2.536514    1.371614
H        0.489015    2.803628    0.063703
H       -1.231484    3.198907   -0.211617
S       -1.040020   -1.769720    0.126105
Ni       0.593337   -0.210006   -0.025783
H        1.753783   -1.415478    0.080394
C        2.696698   -0.687785    0.011188
C        2.273262    0.727812   -0.093374
H        3.200702   -1.098053   -0.867203
H        3.219144   -0.959280    0.931782
H        2.452397    1.226407   -1.046663
H        2.466756    1.360509    0.774051

22
Ni-O-c_061, G=-878.777062 a.u.
C       -2.018872    1.028566   -0.276150
H       -3.045439    1.353637   -0.404245
C       -1.050106    1.907431   -0.022101
H       -1.212830    2.976184    0.073727
O        0.262474    1.505780    0.156846
C        1.242835    2.583856    0.240377
H        0.886945    3.327201    0.956992
H        2.166026    2.135101    0.595680
H        1.379753    3.024553   -0.749731
S       -1.638260   -0.688500   -0.537824
C       -2.433814   -1.491532    0.917336
H       -3.512372   -1.332751    0.857799
H       -2.223320   -2.560610    0.835971
H       -2.035261   -1.093025    1.850967
Ni       0.624221   -0.399873   -0.080964
H        0.994389   -2.040504   -0.255167
C        2.168653   -1.926171   -0.085782
C        2.511053   -0.511636    0.155757
H        2.545579   -2.351428   -1.018503
H        2.315156   -2.599244    0.761894
H        3.048738    0.016942   -0.632025
H        2.808323   -0.232952    1.167428

18
Ni-O-c_062, G=-1105.040595 a.u.
C        2.086308   -1.354774   -0.000039
H        2.962506   -2.003776   -0.000063
C        2.304674    0.062553   -0.000064
H        3.320574    0.450913   -0.000107
S        0.600537   -2.107125    0.000016
P        0.923168    1.033624    0.000027
C        1.318789    2.815523    0.000037
H        2.400343    2.973175   -0.000043
H        0.878263    3.286342   -0.886141
H        0.878404    3.286275    0.886321
Ni      -0.812051   -0.210371    0.000017
H       -2.350882   -1.130437   -0.000133
C       -3.021058   -0.176526    0.000034
C       -2.210911    1.077123   -0.000107
H       -3.614924   -0.327873    0.904362
H       -3.615240   -0.327766   -0.904110
H       -2.222317    1.675022    0.911501
H       -2.222231    1.674765   -0.911889

22
Ni-O-c_063, G=-1206.951766 a.u.
C       -1.847565    1.766462   -0.000093
H       -2.517251    2.618811   -0.000141
C       -2.194226    0.482977   -0.000095
H       -3.257959    0.246629   -0.000151
P       -0.955854   -0.859156    0.000003
C       -1.370591   -1.892761   -1.462294
H       -0.706455   -2.762216   -1.488079
H       -2.407300   -2.240930   -1.411188
H       -1.227322   -1.316242   -2.380137
C       -1.370714   -1.892634    1.462356
H       -0.706583   -2.762089    1.488278
H       -1.227524   -1.316033    2.380160
H       -2.407420   -2.240802    1.411190
Cl      -0.152299    2.293940    0.000002
Ni       0.948259    0.187375    0.000055
H        2.647316    0.840505    0.000289
C        3.128948   -0.208978   -0.000050
C        2.095200   -1.299478   -0.000053
H        3.744691   -0.179788    0.901814
H        3.744361   -0.179423   -0.902124
H        2.025429   -1.899093    0.908306
H        2.025345   -1.899016   -0.908454

22
Ni-O-c_064, G=-1145.190219 a.u.
C       -1.631116    1.898083   -0.000063
H       -2.281074    2.774052   -0.000104
C       -2.187619    0.661982   -0.000076
H       -3.266542    0.516125   -0.000131
P       -1.043581   -0.720056    0.000004
C       -1.474090   -1.786529   -1.444921
H       -0.844517   -2.681940   -1.452166
H       -2.526646   -2.089045   -1.407600
H       -1.298160   -1.226690   -2.367545
C       -1.474112   -1.786410    1.445011
H       -0.844523   -2.681809    1.452349
H       -1.298214   -1.226487    2.367589
H       -2.526662   -2.088947    1.407690
S        0.079700    2.266109    0.000023
Ni       0.918333    0.152560    0.000004
H        2.631192    0.695810   -0.000020
C        3.066763   -0.379801   -0.000009
C        1.984386   -1.425534   -0.000030
H        3.690075   -0.373233    0.898187
H        3.690106   -0.373225   -0.898184
H        1.917443   -2.031989    0.905143
H        1.917441   -2.031947   -0.905231

26
Ni-O-c_065, G=-1184.845018 a.u.
C       -1.177975   -2.071429   -0.180627
H       -1.872698   -2.908276   -0.211737
C        0.138160   -2.230142   -0.000300
H        0.550812   -3.232593    0.111772
P        1.239771   -0.775252    0.062049
C        2.457991   -1.011167   -1.296113
H        3.197186   -0.204943   -1.263242
H        2.975283   -1.970552   -1.192181
H        1.949025   -0.979271   -2.263202
C        2.211089   -0.976154    1.610324
H        2.951028   -0.172976    1.680159
H        1.548988   -0.917092    2.478394
H        2.732366   -1.939074    1.619327
S       -1.909643   -0.475395   -0.532265
C       -3.201683   -0.359811    0.770704
H       -3.738375    0.574787    0.592639
H       -3.894593   -1.196421    0.656535
H       -2.756620   -0.358570    1.766512
Ni      -0.113151    0.911675   -0.098555
H       -1.002879    2.469914   -0.181715
C       -0.052562    3.119186   -0.019612
C        1.177383    2.276956    0.138600
H       -0.319776    3.695068    0.869403
H       -0.055367    3.747284   -0.913360
H        1.638907    2.280383    1.126436
H        1.908250    2.335888   -0.668540

14
Ni-O-c_066, G=-1184.242697 a.u.
C        2.143134    0.965957    0.000026
H        2.966433    1.679758    0.000088
C        2.479128   -0.327806    0.000030
H        3.468889   -0.760868    0.000081
S        0.542300    1.672374   -0.000030
Cl       1.203101   -1.572695   -0.000079
Ni      -0.667268   -0.136757    0.000082
H       -1.921151   -1.449671    0.000070
C       -2.813141   -0.716696    0.000023
C       -2.340139    0.710853   -0.000135
H       -3.359986   -1.011301    0.899717
H       -3.360035   -1.011429   -0.899600
H       -2.527127    1.283475    0.908154
H       -2.526925    1.283201   -0.908640

18
Ni-O-c_067, G=-1162.127591 a.u.
C       -2.300954    0.455107   -0.320443
C       -1.706911    1.625255   -0.012080
S       -1.322010   -1.009890   -0.553796
S       -0.003710    1.900839    0.276015
C       -1.739133   -1.993822    0.946472
H       -2.799956   -2.254141    0.921847
H       -1.143070   -2.910113    0.917243
H       -1.509694   -1.422498    1.847402
H       -3.363827    0.363703   -0.520668
H       -2.331928    2.515428    0.067191
Ni       0.757903   -0.108705   -0.097063
H        1.685427   -1.628572   -0.328430
C        2.720373   -1.142183   -0.122896
C        2.579273    0.321482    0.171637
H        3.267187   -1.372401   -1.041396
H        3.097302   -1.740910    0.710959
H        2.970131    1.007847   -0.579141
H        2.802765    0.635184    1.191129

18
Ni-O-c_068, G=-1223.876479 a.u.
C       -2.252635    0.363753   -0.243055
H       -3.170867    0.934011   -0.360832
C       -2.316697   -0.939957    0.007573
H       -3.232883   -1.508570    0.115039
S       -0.734521    1.255059   -0.536007
C       -0.790676    2.505003    0.815805
H        0.109731    3.113506    0.710029
H       -1.670477    3.133991    0.663863
H       -0.818019    2.022861    1.793052
Cl      -0.882874   -1.945118    0.204176
Ni       0.782877   -0.274089   -0.036979
H        2.142416   -1.360162    0.240429
C        2.956268   -0.534460    0.110325
C        2.335395    0.792178   -0.163793
H        3.549804   -0.938196   -0.713033
H        3.485862   -0.601226    1.063498
H        2.465635    1.207608   -1.163170
H        2.389520    1.537617    0.630537

20
Ni-O-c_069, G=-1039.227256 a.u.
C        1.346934   -0.773266    0.000004
C        1.382281    0.613238    0.000001
C        2.599197    1.285279   -0.000008
C        3.772909    0.526297   -0.000014
C        3.722960   -0.870121   -0.000011
C        2.496062   -1.540435   -0.000002
H        2.629527    2.369642   -0.000009
H        4.730327    1.036496   -0.000022
H        4.641515   -1.447278   -0.000016
H        2.426172   -2.622933    0.000000
F        0.109832   -1.403676    0.000012
Cl      -0.152257    1.516149    0.000014
Ni      -1.600521   -0.212227    0.000010
H       -2.771000   -1.482400    0.000008
C       -3.705502   -0.772455   -0.000015
C       -3.275273    0.648267   -0.000032
H       -4.220021   -1.100160    0.906200
H       -4.219996   -1.100190   -0.906233
H       -3.419743    1.223464    0.915223
H       -3.419714    1.223434   -0.915311

22
Ni-O-c_070, G=-1015.908436 a.u.
C        3.643581    0.946455   -0.000053
C        4.118755   -0.389649   -0.000038
C        3.374407   -1.548755   -0.000020
C        2.353118    1.432731   -0.000041
C        1.964848   -1.667160   -0.000011
C        1.091004    0.755937   -0.000002
C        1.028365   -0.670042   -0.000009
H        4.417447    1.710004   -0.000079
H        5.199101   -0.506430   -0.000045
H        3.918718   -2.488523   -0.000012
H        2.258018    2.515373   -0.000061
H        1.556023   -2.674579   -0.000002
F       -0.270153   -1.178039    0.000015
S       -0.327831    1.710392   -0.000014
Ni      -1.862948    0.030603    0.000167
H       -3.250541    0.957539   -0.000223
C       -4.028010    0.038166   -0.000256
C       -3.296586   -1.234564   -0.000092
H       -4.590229    0.266827   -0.908211
H       -4.590473    0.267144    0.907465
H       -3.287773   -1.823346   -0.917733
H       -3.287963   -1.823520    0.917439

20
Ni-O-c_071, G=-977.486352 a.u.
C        1.347581   -0.746283    0.000056
C        1.296333    0.645072    0.000028
C        2.547105    1.292488   -0.000099
C        3.735824    0.564260   -0.000187
C        3.723023   -0.834446   -0.000153
C        2.499569   -1.508949   -0.000028
H        2.568717    2.378304   -0.000126
H        4.683640    1.095398   -0.000285
H        4.650802   -1.397843   -0.000224
H        2.434541   -2.592195    0.000001
F        0.123020   -1.430965    0.000181
S       -0.237281    1.535423    0.000177
Ni      -1.537404   -0.195505    0.000135
H       -2.813595   -1.527024    0.000036
C       -3.694050   -0.790448   -0.000236
C       -3.205055    0.637916   -0.000376
H       -4.248038   -1.075491    0.898348
H       -4.247687   -1.075760   -0.898951
H       -3.397076    1.211683    0.906684
H       -3.396666    1.211335   -0.907744

24
Ni-O-c_072, G=-1017.129938 a.u.
C        1.373626   -0.881541    0.181390
C        1.357073    0.452616   -0.212504
C        2.580125    1.063295   -0.517263
C        3.765451    0.336987   -0.394073
C        3.738850   -0.999394    0.015277
C        2.526301   -1.631599    0.307333
H        2.598206    2.095898   -0.852585
H        4.711309    0.813986   -0.628565
H        4.663394   -1.560918    0.101744
H        2.474454   -2.669541    0.617751
F        0.154975   -1.496353    0.455954
S       -0.201591    1.336038   -0.371548
C       -0.262423    2.290820    1.206567
H        0.548858    3.021250    1.194217
H       -1.222482    2.811821    1.219126
H       -0.174039    1.630652    2.069902
Ni      -1.545472   -0.385147   -0.026165
H       -2.718956   -1.708296    0.176806
C       -3.634315   -1.063212   -0.126825
C       -3.221189    0.340215   -0.439675
H       -4.277957   -1.161722    0.750391
H       -4.030396   -1.619770   -0.979310
H       -3.528684    1.115111    0.264217
H       -3.280820    0.657093   -1.481262

26
Ni-O-c_073, G=-1072.711758 a.u.
C        4.166116    0.244854   -0.143993
C        3.720932   -1.042233   -0.252846
C        2.383653   -1.513362   -0.107246
C        3.376800    1.394942    0.149562
C        1.215323   -0.821286    0.039360
C        2.020411    1.544287    0.240730
C        0.923381    0.607029    0.056826
H        5.234065    0.413895   -0.250051
H        4.459811   -1.816065   -0.440449
H        2.280353   -2.594730   -0.135891
H        3.945403    2.305548    0.323393
H        1.701025    2.546852    0.496535
N       -0.328214    1.029975   -0.035223
C       -0.576653    2.478571   -0.092097
H        0.082752    2.968924   -0.816518
H       -1.602224    2.653752   -0.401971
H       -0.435082    2.945163    0.891544
Cl      -0.215373   -1.872081    0.179140
Ni      -1.795730   -0.181980   -0.012149
H       -3.141936   -1.283247    0.016022
C       -3.961679   -0.452700   -0.050536
C       -3.332351    0.894756   -0.124970
H       -4.540957   -0.643106    0.855688
H       -4.504961   -0.758671   -0.947525
H       -3.451669    1.545924    0.741287
H       -3.402911    1.417586   -1.079454

26
Ni-O-c_074, G=-712.354549 a.u.
C        4.087609   -0.026232   -0.000178
C        3.573110   -1.293493   -0.000267
C        2.197973   -1.666469   -0.000068
C        3.363858    1.204150    0.000141
C        1.100715   -0.869488    0.000093
C        2.017846    1.459837    0.000261
C        0.882095    0.562691    0.000084
H        5.169987    0.066070   -0.000321
H        4.276092   -2.121212   -0.000475
H        1.979307   -2.731350   -0.000062
H        3.989839    2.093382    0.000305
H        1.757194    2.510977    0.000513
N       -0.372395    0.986843   -0.000056
C       -0.647864    2.427572   -0.000160
H       -0.231900    2.911761   -0.892341
H       -1.722941    2.585386   -0.000494
H       -0.232458    2.911790    0.892269
F       -0.094600   -1.574144    0.000278
Ni      -1.739551   -0.315937    0.000029
H       -2.972840   -1.567395    0.000132
C       -3.866445   -0.824750   -0.000051
C       -3.371522    0.586619   -0.000167
H       -4.405378   -1.122108    0.902365
H       -4.405206   -1.122312   -0.902502
H       -3.530241    1.164091    0.911607
H       -3.530115    1.163925   -0.912068

34
Ni-O-c_075, G=-747.031246 a.u.
C        3.457528   -1.019940   -0.704889
C        2.128334   -1.420869   -0.357034
C        1.044539   -0.685727    0.031135
C        4.047389    0.196757   -0.520055
C        0.957171    0.773785    0.150599
C        3.444748    1.355122    0.058837
C        2.134785    1.598328    0.356118
H        4.079178   -1.812628   -1.112748
H        1.970340   -2.490651   -0.441313
H        5.094575    0.289931   -0.794385
H        4.128390    2.174074    0.271191
C       -0.436248    2.743485    0.246015
H        0.193215    3.279448   -0.474275
H       -1.475788    2.988717    0.045925
H       -0.191998    3.098081    1.256181
H        1.929950    2.576151    0.777930
C       -0.448315   -2.644985   -0.350234
H       -0.328038   -2.510471   -1.427124
H        0.231040   -3.430752    0.002100
H       -1.468370   -2.972794   -0.139747
C       -0.321005   -1.559566    1.827903
H       -0.190371   -0.607660    2.344909
H       -1.307773   -1.962576    2.067716
H        0.449369   -2.265224    2.162626
N       -0.255325    1.294058    0.135788
N       -0.226250   -1.349926    0.344833
Ni      -1.648389    0.052173   -0.102671
H       -2.959111   -1.061107   -0.360853
C       -3.764421   -0.243948   -0.595663
C       -3.155562    1.113992   -0.498406
H       -4.528320   -0.467439    0.152929
H       -4.094198   -0.537840   -1.594912
H       -3.483966    1.732141    0.338394
H       -3.055857    1.672223   -1.430050

24
Ni-O-c_076, G=-649.066070 a.u.
C        3.607978   -0.829555   -0.000008
C        2.485846   -1.596295    0.000001
C        1.201569   -0.945350    0.000006
C        1.141425    0.566539    0.000003
C        2.384817    1.311078   -0.000008
C        3.556087    0.626416   -0.000014
H        4.585568   -1.302773   -0.000012
H        2.510440   -2.680499    0.000004
H        2.382702    2.393842   -0.000015
H        4.496189    1.169147   -0.000024
O        0.115392   -1.563268    0.000014
N       -0.081093    1.025670    0.000012
C       -0.393316    2.450325    0.000014
H       -1.001995    2.667303   -0.883142
H       -1.002123    2.667271    0.883087
H        0.488338    3.091621    0.000090
Ni      -1.419618   -0.325612    0.000005
H       -2.643009   -1.574236    0.000016
C       -3.546247   -0.833194   -0.000013
C       -3.069700    0.580334   -0.000021
H       -4.078292   -1.141319    0.902921
H       -4.078258   -1.141347   -0.902957
H       -3.238253    1.156406    0.910845
H       -3.238229    1.156386   -0.910903

26
Ni-O-c_077, G=-687.986279 a.u.
C        3.461344   -1.350891   -0.000003
C        2.112489   -1.702539    0.000000
C        0.946294   -0.911648   -0.000003
C        4.050256   -0.090209   -0.000001
C        0.888379    0.571043   -0.000009
C        3.381175    1.139012    0.000004
C        2.023056    1.427560    0.000003
H        4.150570   -2.193993   -0.000005
H        1.885478   -2.765885    0.000004
H        5.136583   -0.053822   -0.000002
H        4.025264    2.017377    0.000010
O       -0.193877   -1.509731   -0.000003
N       -0.367479    1.032541   -0.000021
H        1.793491    2.487592    0.000007
C       -0.621847    2.463723    0.000012
H       -0.196373    2.953320    0.889010
H       -0.196405    2.953357   -0.888981
H       -1.696933    2.634235    0.000038
Ni      -1.668148   -0.307533    0.000007
H       -2.871513   -1.600109   -0.000022
C       -3.788959   -0.889591    0.000010
C       -3.350763    0.547871   -0.000025
H       -4.324206   -1.210468    0.898003
H       -4.324311   -1.210461   -0.897921
H       -3.579369    1.111947    0.906655
H       -3.579318    1.111904   -0.906744

30
Ni-O-c_078, G=-727.620836 a.u.
C       -3.594045    1.086293   -0.000487
C       -2.226633    1.479480   -0.000261
C       -1.078330    0.732411    0.000040
C       -4.119448   -0.176688   -0.000299
C       -0.905955   -0.723891    0.000118
C       -3.388737   -1.394550    0.000159
C       -2.036898   -1.621295    0.000339
H       -4.299219    1.912949   -0.000812
H       -2.090815    2.554218   -0.000384
H       -5.201941   -0.265618   -0.000476
H       -3.998242   -2.295262    0.000385
O        0.150702    1.365558    0.000250
N        0.339041   -1.180672    0.000066
H       -1.765781   -2.669017    0.000699
C        0.586842   -2.625559    0.000109
H        1.658050   -2.804746   -0.000154
H        0.162296   -3.102966    0.892122
H        0.161830   -3.103100   -0.891608
C        0.243039    2.810355    0.000564
H       -0.222732    3.216097    0.902082
H        1.307795    3.035016    0.000982
H       -0.222108    3.216468   -0.901110
Ni       1.719058    0.095194   -0.000031
H        3.009729    1.278621   -0.000161
C        3.876250    0.499419   -0.000297
C        3.314360   -0.884929   -0.000284
H        4.427161    0.775890    0.901623
H        4.426931    0.775963   -0.902334
H        3.456045   -1.468035    0.910625
H        3.455807   -1.467959   -0.911277

34
Ni-O-c_079, G=-1033.660688 a.u.
C       -3.598835    0.674163   -0.871459
C       -2.313919    1.199022   -0.517750
C       -1.191140    0.573432   -0.047481
C       -4.109097   -0.549846   -0.548199
C       -1.001682   -0.863810    0.172006
C       -3.456483   -1.568300    0.215680
C       -2.139152   -1.699546    0.543388
H       -4.255933    1.366039   -1.392224
H       -2.228458    2.270673   -0.681919
H       -5.138100   -0.753632   -0.832519
H       -4.106467   -2.365543    0.570134
C        0.393734   -2.805404    0.345105
H       -0.359081   -3.377336   -0.208525
H        1.376278   -3.106064   -0.005370
H        0.318849   -3.065518    1.409661
H       -1.892214   -2.567420    1.145761
C        0.276872    3.075096   -0.715038
H        0.204189    2.846429   -1.782161
H       -0.562052    3.712770   -0.418436
H        1.203231    3.634254   -0.547667
C        0.208661    2.083314    2.018204
H        0.161480    1.216142    2.682902
H        1.091939    2.672423    2.285162
H       -0.687129    2.696163    2.159744
N        0.224905   -1.359337    0.141002
P        0.364463    1.519664    0.265065
Ni       1.746458   -0.218493   -0.124275
H        3.123439    0.736199   -0.389132
C        3.866519   -0.169799   -0.606316
C        3.158697   -1.461089   -0.486462
H        4.634902    0.017639    0.147236
H        4.215001    0.086506   -1.609287
H        3.403835   -2.079727    0.376633
H        2.989142   -2.025183   -1.403359

24
Ni-O-c_080, G=-972.030627 a.u.
C        1.359069   -0.847932   -0.026925
C        1.149859    0.633344   -0.043022
C        2.321177    1.486832    0.062398
C        3.555279    0.936167    0.192228
C        3.745674   -0.495492    0.213368
C        2.687646   -1.353106    0.116878
H        2.207176    2.562495    0.082280
H        4.424037    1.578793    0.295411
H        4.753465   -0.887372    0.311866
H        2.829841   -2.428346    0.134644
N       -0.087779    1.059836   -0.147886
C       -0.392672    2.482632   -0.301350
H        0.450314    3.065835   -0.673181
H       -1.222115    2.579413   -1.003428
H       -0.721207    2.886189    0.663838
S        0.058120   -1.881792   -0.237117
Ni      -1.504057   -0.205947   -0.061770
H       -2.812172   -1.319425    0.066647
C       -3.630706   -0.509227    0.321502
C       -3.043904    0.852358    0.315540
H       -3.984332   -0.861450    1.292939
H       -4.357217   -0.705287   -0.470635
H       -2.964590    1.369640    1.271415
H       -3.313593    1.502399   -0.516864

26
Ni-O-c_081, G=-1010.952231 a.u.
C        4.176562    0.202632   -0.002283
C        3.692140   -1.089673   -0.076629
C        2.361350   -1.537113   -0.059300
C        3.397157    1.366469    0.103413
C        1.137092   -0.866128   -0.002669
C        2.025195    1.528798    0.109128
C        0.937913    0.596641    0.005935
H        5.255487    0.335020   -0.012033
H        4.436093   -1.881373   -0.143719
H        2.253320   -2.618395   -0.099983
H        3.959030    2.294995    0.192697
H        1.718863    2.561891    0.214602
N       -0.323565    1.033614   -0.059667
C       -0.570371    2.473451   -0.116425
H       -0.001193    2.950606   -0.926334
H       -1.626774    2.647071   -0.299361
H       -0.303455    2.972638    0.827188
S       -0.281623   -1.862039    0.033328
Ni      -1.760633   -0.186175   -0.004877
H       -3.066680   -1.302847    0.046172
C       -3.917230   -0.490936    0.051846
C       -3.344316    0.883925    0.002904
H       -4.448152   -0.744642    0.973111
H       -4.497666   -0.787414   -0.825844
H       -3.470472    1.493051    0.899034
H       -3.512725    1.441230   -0.920057

30
Ni-O-c_082, G=-1050.600954 a.u.
C       -4.108585    0.391277   -0.480025
C       -3.609789   -0.815395   -0.877675
C       -2.301617   -1.338193   -0.629659
C       -3.420531    1.393458    0.273340
C       -1.171584   -0.725217   -0.158726
C       -2.091986    1.516782    0.559475
C       -0.959850    0.687132    0.165286
H       -5.152031    0.597846   -0.702689
H       -4.286471   -1.491567   -1.393095
H       -2.185355   -2.389838   -0.881156
H       -4.052300    2.189839    0.660520
H       -1.829227    2.381178    1.159353
N        0.272575    1.161636    0.182336
C        0.475489    2.586567    0.479697
H        0.339494    2.790331    1.550242
H        1.489322    2.868364    0.211994
H       -0.217854    3.216441   -0.088643
S        0.292587   -1.779744   -0.042713
C        0.291385   -2.195205    1.753997
H        1.193392   -2.784605    1.935390
H        0.308837   -1.290582    2.363878
H       -0.589794   -2.799227    1.977552
Ni       1.741567   -0.000942   -0.176220
H        3.095661   -1.010697   -0.533684
C        3.871288   -0.131605   -0.637780
C        3.211025    1.175291   -0.389538
H        4.231771   -0.286460   -1.657243
H        4.622117   -0.421804    0.100835
H        3.090807    1.839982   -1.245334
H        3.476892    1.692256    0.532962

24
Ni-O-c_083, G=-1034.255950 a.u.
C        1.452920   -0.771329    0.000003
C        1.143408    0.612031    0.000007
C        2.298226    1.450233   -0.000004
C        3.587689    0.930011   -0.000012
C        3.826070   -0.447365   -0.000013
C        2.727966   -1.309863   -0.000006
H        2.166186    2.525252   -0.000005
H        4.427103    1.621330   -0.000019
H        4.835311   -0.845839   -0.000019
H        2.859049   -2.387653   -0.000008
N       -0.143693    1.066352    0.000021
C       -0.325635    2.507663    0.000002
H        0.123719    2.982218   -0.887889
H       -1.387482    2.748437   -0.000033
H        0.123665    2.982231    0.887913
Cl       0.059699   -1.898856    0.000006
Ni      -1.529266   -0.176324    0.000013
H       -2.885094   -1.318785   -0.000014
C       -3.705444   -0.499297   -0.000033
C       -3.085091    0.865947   -0.000013
H       -4.275380   -0.745345    0.899838
H       -4.275335   -0.745344   -0.899932
H       -3.211009    1.454226    0.909605
H       -3.210976    1.454245   -0.909623

32
Ni-O-c_084, G=-708.558217 a.u.
C       -2.405615   -1.352307    0.000051
C       -1.236032   -0.603907    0.000005
C       -1.242428    0.817102   -0.000009
C       -2.520639    1.440340    0.000028
C       -3.687447    0.681862    0.000079
C       -3.651448   -0.715791    0.000092
H       -2.360113   -2.439054    0.000056
H       -2.586762    2.522860    0.000021
H       -4.647211    1.194373    0.000109
H       -4.566380   -1.299886    0.000131
C       -0.033942    2.895992   -0.000061
H        0.997251    3.263190   -0.000105
H       -0.533873    3.323971   -0.886745
H       -0.533806    3.323982    0.886655
C        0.288905   -2.071534    1.219118
H        1.293291   -2.499164    1.218028
H        0.160333   -1.442287    2.101511
H       -0.450657   -2.881804    1.247591
N       -0.038421    1.448506   -0.000052
N        0.105068   -1.235545   -0.000059
C        0.288833   -2.071365   -1.219364
H        1.293200   -2.499037   -1.218383
H       -0.450762   -2.881603   -1.247918
H        0.160241   -1.441988   -2.101661
Ni       1.416151    0.225623   -0.000001
H        2.609158    1.480593   -0.000056
C        3.536187    0.767599    0.000055
C        3.107074   -0.666955    0.000170
H        4.064852    1.097917    0.898651
H        4.064935    1.097739   -0.898559
H        3.353354   -1.226999    0.905232
H        3.353502   -1.227191   -0.904730

26
Ni-O-c_085, G=-687.986279 a.u.
C        3.461344   -1.350891   -0.000003
C        2.112489   -1.702539    0.000000
C        0.946294   -0.911648   -0.000003
C        4.050256   -0.090209   -0.000001
C        0.888379    0.571043   -0.000009
C        3.381175    1.139012    0.000005
C        2.023056    1.427560    0.000003
H        4.150570   -2.193993   -0.000005
H        1.885478   -2.765885    0.000004
H        5.136583   -0.053822   -0.000002
H        4.025264    2.017377    0.000010
O       -0.193877   -1.509731   -0.000003
N       -0.367479    1.032541   -0.000021
C       -0.621847    2.463723    0.000012
H       -0.196405    2.953357   -0.888981
H       -1.696933    2.634235    0.000038
H       -0.196374    2.953320    0.889011
H        1.793491    2.487592    0.000007
Ni      -1.668148   -0.307533    0.000007
H       -2.871513   -1.600109   -0.000022
C       -3.788960   -0.889591    0.000011
C       -3.350763    0.547871   -0.000025
H       -4.324206   -1.210468    0.898003
H       -4.324311   -1.210461   -0.897921
H       -3.579368    1.111946    0.906656
H       -3.579318    1.111904   -0.906744

28
Ni-O-c_086, G=-689.147652 a.u.
C       -2.554953    1.273578    0.000341
C       -1.310112    0.672532    0.000205
C       -1.115610   -0.735580   -0.000059
C       -2.296825   -1.515759   -0.000026
C       -3.558928   -0.917201    0.000098
C       -3.705313    0.467531    0.000258
H       -2.653302    2.354077    0.000559
H       -2.219112   -2.596979   -0.000160
H       -4.440848   -1.553477    0.000068
H       -4.688029    0.928345    0.000352
C        0.350652   -2.649068   -0.000430
H        1.415314   -2.884317   -0.001339
H       -0.097803   -3.126426    0.887672
H       -0.099296   -3.126502   -0.887729
C       -0.137673    2.806606   -0.001121
H        0.897558    3.150011   -0.001549
H       -0.649727    3.173951   -0.897510
H       -0.649594    3.176011    0.894495
N        0.164956   -1.214307   -0.000407
O       -0.094989    1.382763    0.000500
Ni       1.461313    0.102349    0.000232
H        2.752874    1.336099    0.000868
C        3.621869    0.572126    0.000439
C        3.080910   -0.831531   -0.000262
H        4.179194    0.850994    0.899099
H        4.179177    0.852034   -0.897910
H        3.259028   -1.410985    0.906957
H        3.258915   -1.409952   -0.908170

32
Ni-O-c_087, G=-995.201000 a.u.
C       -2.625813   -1.200511    0.000086
C       -1.403655   -0.523773    0.000012
C       -1.329373    0.909483   -0.000012
C       -2.578660    1.597432    0.000027
C       -3.781102    0.901583    0.000097
C       -3.830684   -0.499745    0.000130
H       -2.638286   -2.289882    0.000107
H       -2.597069    2.681401    0.000014
H       -4.710631    1.467709    0.000132
H       -4.780763   -1.024973    0.000191
C       -0.084214    2.962321   -0.000163
H        0.951005    3.316928   -0.000444
H       -0.577692    3.396078   -0.887107
H       -0.577278    3.396200    0.886954
C        0.317059   -2.444307    1.447045
H        1.285418   -2.954747    1.457524
H        0.216673   -1.862416    2.367220
H       -0.482774   -3.192143    1.411322
N       -0.105161    1.510137   -0.000073
C        0.317126   -2.444014   -1.447396
H        1.285512   -2.954402   -1.457972
H       -0.482669   -3.191897   -1.411826
H        0.216713   -1.861943   -2.367455
P        0.221231   -1.302991   -0.000061
Ni       1.477202    0.422053    0.000037
H        2.718592    1.768911   -0.000002
C        3.626933    1.062046    0.000123
C        3.198690   -0.386910    0.000206
H        4.170698    1.373457    0.896722
H        4.170837    1.373292   -0.896448
H        3.464887   -0.943331    0.901968
H        3.465004   -0.943453   -0.901447

26
Ni-O-c_088, G=-1010.952231 a.u.
C        3.397158    1.366469    0.103410
C        4.176563    0.202632   -0.002281
C        3.692140   -1.089673   -0.076624
C        2.025196    1.528798    0.109123
C        2.361350   -1.537113   -0.059297
C        0.937913    0.596641    0.005934
C        1.137092   -0.866127   -0.002670
H        3.959031    2.294996    0.192690
H        5.255487    0.335020   -0.012030
H        4.436093   -1.881373   -0.143711
H        1.718864    2.561892    0.214593
H        2.253320   -2.618396   -0.099978
S       -0.281623   -1.862040    0.033325
N       -0.323565    1.033614   -0.059666
C       -0.570372    2.473452   -0.116422
H       -0.001198    2.950607   -0.926335
H       -1.626775    2.647072   -0.299352
H       -0.303449    2.972638    0.827189
Ni      -1.760633   -0.186175   -0.004879
H       -3.066679   -1.302848    0.046168
C       -3.917229   -0.490937    0.051847
C       -3.344316    0.883925    0.002908
H       -4.448150   -0.744646    0.973113
H       -4.497668   -0.787413   -0.825843
H       -3.470472    1.493047    0.899041
H       -3.512728    1.441233   -0.920049

28
Ni-O-c_089, G=-1012.138554 a.u.
C       -1.423418   -0.609937   -0.221574
C       -1.142889    0.760206    0.068660
C       -2.280562    1.619013    0.100251
C       -3.562837    1.133893   -0.127582
C       -3.804010   -0.215904   -0.409887
C       -2.713092   -1.081886   -0.463029
H       -2.147100    2.675982    0.297039
H       -4.396481    1.832240   -0.094473
H       -4.809641   -0.578786   -0.597165
H       -2.855475   -2.134189   -0.697816
N        0.137954    1.169677    0.306393
C        0.334882    2.573847    0.619923
H       -0.287558    2.887303    1.472985
H        1.374833    2.748807    0.893454
H        0.091280    3.241320   -0.225040
S       -0.034163   -1.729388   -0.293231
C       -0.028167   -2.435127    1.409508
H       -0.927499   -3.039427    1.547071
H        0.857331   -3.069937    1.504494
H        0.004914   -1.630395    2.145809
Ni       1.513781   -0.013778   -0.128835
H        2.868947   -1.075598   -0.518374
C        3.672543   -0.232002   -0.504023
C        3.048375    1.085376   -0.163950
H        4.090368   -0.300553   -1.512094
H        4.384367   -0.610867    0.234918
H        3.031323    1.834913   -0.955622
H        3.310488    1.502569    0.809347

28
Ni-O-c_090, G=-1073.918679 a.u.
C        1.464075   -0.869095   -0.000000
C        1.248132    0.509546   -0.000011
C        2.381609    1.334423   -0.000075
C        3.664851    0.791914   -0.000141
C        3.844793   -0.592150   -0.000138
C        2.735584   -1.435295   -0.000064
H        2.267455    2.413193   -0.000071
H        4.523732    1.455048   -0.000194
H        4.842296   -1.019251   -0.000191
H        2.850622   -2.513793   -0.000057
N       -0.112371    1.094217    0.000085
C       -0.286503    1.942279   -1.228888
H       -1.280897    2.387455   -1.213755
H        0.460271    2.741818   -1.257854
H       -0.176670    1.316523   -2.116334
C       -0.286440    1.941919    1.229320
H       -1.280837    2.387097    1.214377
H       -0.176552    1.315904    2.116577
H        0.460346    2.741443    1.258473
Cl       0.075372   -1.976423    0.000109
Ni      -1.529915   -0.290672   -0.000011
H       -2.808124   -1.475249   -0.000061
C       -3.678168   -0.694802   -0.000147
C       -3.140762    0.694173   -0.000218
H       -4.221432   -0.979339    0.903955
H       -4.221339   -0.979460   -0.904267
H       -3.289588    1.274903    0.910526
H       -3.289428    1.274734   -0.911096

28
Ni-O-c_091, G=-713.557841 a.u.
C        1.331223   -0.968675    0.000040
C        1.216458    0.415235   -0.000003
C        2.405932    1.153607   -0.000082
C        3.637891    0.498351   -0.000118
C        3.703018   -0.897820   -0.000073
C        2.530221   -1.655177    0.000008
H        2.376950    2.238326   -0.000115
H        4.551435    1.083678   -0.000180
H        4.664108   -1.401249   -0.000102
H        2.537823   -2.739711    0.000042
N       -0.121621    1.037009    0.000055
C       -0.293657    1.884103   -1.227223
H       -1.291680    2.323139   -1.215342
H        0.450519    2.687140   -1.247260
H       -0.175932    1.261997   -2.116026
C       -0.293629    1.883913    1.227471
H       -1.291647    2.322962    1.215677
H       -0.175893    1.261667    2.116174
H        0.450563    2.686934    1.247619
F        0.148444   -1.702582    0.000115
Ni      -1.447720   -0.412642   -0.000001
H       -2.624059   -1.717610   -0.000046
C       -3.549916   -1.014455   -0.000103
C       -3.125015    0.419623   -0.000130
H       -4.073072   -1.337945    0.902755
H       -4.072993   -1.337994   -0.902990
H       -3.324944    0.987332    0.909726
H       -3.324828    0.987261   -0.910055

30
Ni-O-c_092, G=-727.631512 a.u.
C        3.512765   -1.456125   -0.000002
C        2.186785   -1.797956    0.000015
C        0.999622   -0.978234    0.000011
C        4.111821   -0.166131   -0.000029
C        1.000519    0.476321   -0.000000
C        3.477474    1.050638   -0.000040
C        2.081375    1.321017   -0.000023
H        4.209700   -2.290698    0.000005
H        1.943739   -2.857439    0.000031
H        5.198471   -0.149391   -0.000043
H        4.112826    1.932059   -0.000061
O       -0.116208   -1.583361    0.000016
N       -0.364768    1.063194    0.000018
C       -0.584977    1.894558   -1.228338
H       -0.429760    1.278468   -2.115906
H       -1.611316    2.261032   -1.217452
H        0.098745    2.750833   -1.255472
H        1.847554    2.382624   -0.000033
C       -0.584964    1.894472    1.228436
H       -1.611302    2.260951    1.217589
H       -0.429738    1.278319    2.115959
H        0.098761    2.750742    1.255623
Ni      -1.647530   -0.437885    0.000004
H       -2.761031   -1.773353   -0.000018
C       -3.723864   -1.111170   -0.000041
C       -3.370122    0.340072   -0.000048
H       -4.228957   -1.465528    0.901596
H       -4.228924   -1.465543   -0.901689
H       -3.616774    0.893744    0.907763
H       -3.616715    0.893720   -0.907890

28
Ni-O-c_093, G=-689.172757 a.u.
C        3.627986   -0.978694    0.000070
C        2.433033   -1.688990   -0.000028
C        1.191530   -1.010191   -0.000067
C        1.229184    0.403385   -0.000015
C        2.428693    1.113624    0.000087
C        3.641336    0.423243    0.000130
H        4.569500   -1.523318    0.000101
H        2.420329   -2.775058   -0.000071
H        2.427324    2.201461    0.000136
H        4.580114    0.968709    0.000209
O        0.034257   -1.638809   -0.000145
N       -0.098987    1.061714   -0.000051
C       -0.278236    1.898530    1.218692
H        0.465291    2.705456    1.245802
H       -1.281048    2.330521    1.216045
H       -0.153016    1.270420    2.102298
C       -0.278077    1.898778   -1.218642
H        0.465458    2.705704   -1.245500
H       -0.152759    1.270848   -2.102362
H       -1.280880    2.330787   -1.216025
Ni      -1.384358   -0.412127   -0.000105
H       -2.542404   -1.737840    0.000205
C       -3.484524   -1.059221    0.000238
C       -3.106522    0.396072    0.000016
H       -4.006312   -1.401434    0.898350
H       -4.006573   -1.401671   -0.897632
H       -3.375123    0.947221    0.904526
H       -3.375434    0.947014   -0.904520

32
Ni-O-c_094, G=-728.824585 a.u.
C       -2.568509    1.394985    0.000011
C       -1.320563    0.775164   -0.000002
C       -1.206546   -0.620135    0.000001
C       -2.368010   -1.394634    0.000014
C       -3.623286   -0.786112    0.000027
C       -3.719420    0.604349    0.000026
H       -2.657846    2.474313    0.000011
H       -2.301418   -2.477753    0.000014
H       -4.518541   -1.398790    0.000038
H       -4.691985    1.085879    0.000037
C        0.321643   -2.073489   -1.226176
H        1.322090   -2.506557   -1.214494
H       -0.417694   -2.880951   -1.249934
H        0.200738   -1.451023   -2.114373
C       -0.151787    2.919681   -0.000024
H        0.886976    3.245863   -0.000045
H       -0.656630    3.280341   -0.899877
H       -0.656597    3.280349    0.899845
N        0.140395   -1.229084   -0.000017
C        0.321655   -2.073555    1.226095
H       -0.417683   -2.881017    1.249820
H        1.322099   -2.506625    1.214377
H        0.200763   -1.451136    2.114327
O       -0.117551    1.474856   -0.000019
Ni       1.450175    0.231544    0.000004
H        2.658876    1.497262    0.000014
C        3.575093    0.775894    0.000028
C        3.114314   -0.645301    0.000038
H        4.104529    1.090692    0.902374
H        4.104547    1.090676   -0.902313
H        3.311488   -1.215531    0.908834
H        3.311516   -1.215556   -0.908736

36
Ni-O-c_095, G=-1034.884133 a.u.
C        1.414737   -0.770468    0.000001
C        1.386807    0.634110   -0.000017
C        2.593509    1.351110   -0.000042
C        3.814402    0.681405   -0.000052
C        3.835344   -0.715385   -0.000033
C        2.643275   -1.439069   -0.000008
H        2.580212    2.437773   -0.000056
H        4.743376    1.242859   -0.000072
H        4.782578   -1.245873   -0.000039
H        2.683249   -2.523717    0.000008
N        0.144691   -1.530259    0.000027
P       -0.256260    1.431370    0.000008
C        0.053636   -2.385197   -1.223499
H        0.860070   -3.126826   -1.259129
H       -0.903617   -2.912892   -1.219838
H        0.113583   -1.752687   -2.111515
C        0.053649   -2.385165    1.223575
H       -0.903597   -2.912873    1.219933
H        0.860092   -3.126785    1.259218
H        0.113595   -1.752634    2.111577
C       -0.311182    2.554385   -1.455934
H       -1.273035    3.075986   -1.472953
H        0.492737    3.296343   -1.411792
H       -0.212568    1.974741   -2.377626
C       -0.311086    2.554421    1.455926
H        0.492833    3.296375    1.411716
H       -1.272937    3.076025    1.472992
H       -0.212417    1.974799    2.377627
Ni      -1.501122   -0.303223    0.000033
H       -2.776531   -1.621808   -0.000037
C       -3.663234   -0.883763   -0.000179
C       -3.187410    0.545587    0.000091
H       -4.212408   -1.174248    0.898792
H       -4.212004   -1.174032   -0.899462
H       -3.407680    1.114381    0.904784
H       -3.407742    1.114762   -0.904343

30
Ni-O-c_096, G=-1050.590128 a.u.
C        3.732070   -1.203927    0.000127
C        2.426848   -1.635502    0.000022
C        1.174320   -0.929972   -0.000034
C        4.237137    0.119468    0.000191
C        1.058408    0.507072   -0.000007
C        3.499812    1.278303    0.000145
C        2.089438    1.424966    0.000046
H        4.480305   -1.992615    0.000163
H        2.299818   -2.714906   -0.000015
H        5.319015    0.222668    0.000272
H        4.055388    2.212129    0.000186
N       -0.322704    1.075148   -0.000117
C       -0.529481    1.908738   -1.233337
H       -0.396288    1.281026   -2.116526
H       -1.544765    2.301677   -1.218441
H        0.172329    2.748704   -1.275222
H        1.780557    2.465747    0.000006
C       -0.529541    1.909293    1.232710
H       -1.544834    2.302192    1.217593
H       -0.396365    1.281986    2.116189
H        0.172221    2.749315    1.274252
S       -0.210798   -1.927422   -0.000148
Ni      -1.752699   -0.310808    0.000047
H       -2.992896   -1.479061    0.000081
C       -3.890321   -0.708356    0.000194
C       -3.390955    0.687304    0.000302
H       -4.420590   -1.016951    0.904021
H       -4.420698   -1.016776   -0.903628
H       -3.561082    1.262832    0.910885
H       -3.561264    1.263053   -0.910107

28
Ni-O-c_097, G=-1012.149125 a.u.
C        1.395717   -0.920530    0.000006
C        1.274659    0.479259   -0.000023
C        2.408013    1.299589   -0.000097
C        3.684852    0.742843   -0.000161
C        3.822088   -0.649227   -0.000140
C        2.696888   -1.464535   -0.000055
H        2.303680    2.381125   -0.000103
H        4.558603    1.387722   -0.000225
H        4.811728   -1.098995   -0.000190
H        2.802647   -2.545339   -0.000037
N       -0.082873    1.085010    0.000097
C       -0.258941    1.924243   -1.222126
H       -1.257357    2.363115   -1.215569
H        0.488256    2.726413   -1.257361
H       -0.144001    1.290693   -2.103437
C       -0.258931    1.923703    1.222698
H       -1.257342    2.362593    1.216342
H       -0.143997    1.289754    2.103723
H        0.488294    2.725833    1.258280
S       -0.018889   -1.972244    0.000129
Ni      -1.497869   -0.290909   -0.000061
H       -2.740725   -1.463544   -0.000105
C       -3.634037   -0.694104   -0.000145
C       -3.141636    0.712235   -0.000215
H       -4.171825   -1.001984    0.900366
H       -4.171788   -1.002090   -0.900643
H       -3.337814    1.285122    0.907811
H       -3.337711    1.285010   -0.908333

32
Ni-O-c_098, G=-1051.809544 a.u.
C        1.443134    0.683776   -0.230426
C        1.254535   -0.682169    0.017261
C        2.380225   -1.501982    0.164293
C        3.664345   -0.968527    0.070178
C        3.845682    0.392001   -0.185458
C        2.734451    1.214516   -0.346099
H        2.267062   -2.564270    0.352872
H        4.522970   -1.621879    0.188697
H        4.844628    0.807342   -0.271420
H        2.861839    2.269568   -0.569079
N       -0.108481   -1.263112    0.105140
C       -0.289069   -1.919744    1.442252
H       -1.284683   -2.359365    1.489770
H        0.455031   -2.707865    1.595064
H       -0.181570   -1.170576    2.228754
C       -0.277445   -2.284589   -0.983544
H       -1.269940   -2.727050   -0.904549
H       -0.168915   -1.796875   -1.954010
H        0.474242   -3.075459   -0.894145
S        0.031682    1.763752   -0.465872
C        0.046225    2.764100    1.081668
H        0.959622    3.361073    1.109391
H       -0.817796    3.431259    1.030819
H       -0.019986    2.125765    1.963910
Ni      -1.520315    0.112258   -0.125125
H       -2.801176    1.249453   -0.325697
C       -3.674654    0.470863   -0.190220
C       -3.131627   -0.889516    0.052967
H       -4.212522    0.596919   -1.132718
H       -4.221613    0.910819    0.647017
H       -3.278915   -1.621223   -0.741546
H       -3.281800   -1.301479    1.051101

22
Ni-O-c_099, G=-1053.308521 a.u.
C       -3.425863   -1.451256    0.000003
C       -4.137986   -0.221107    0.000016
C       -3.621955    1.052501    0.000024
C       -2.074760   -1.687197   -0.000008
C       -2.258306    1.446036    0.000019
C       -0.954402   -0.779337   -0.000016
C       -1.135772    0.661665    0.000004
H       -4.048717   -2.342408    0.000004
H       -5.221391   -0.305343    0.000023
H       -4.333635    1.873175    0.000035
H       -1.749422   -2.724320   -0.000013
H       -2.087358    2.519786    0.000028
O        0.207843   -1.283660   -0.000018
Cl       0.414889    1.553875   -0.000004
Ni       1.811214   -0.212200   -0.000033
H        2.910944   -1.522635    0.000048
C        3.886869   -0.859723    0.000094
C        3.535791    0.580037   -0.000012
H        4.381253   -1.220496   -0.904701
H        4.381124   -1.220316    0.905031
H        3.727838    1.143895   -0.913502
H        3.727829    1.143970    0.913434

22
Ni-O-c_100, G=-692.941953 a.u.
C       -3.399267   -1.233459   -0.000027
C       -4.005372    0.054107   -0.000074
C       -3.394020    1.286233   -0.000083
C       -2.073203   -1.593337    0.000025
C       -2.002637    1.566691   -0.000048
C       -0.895684   -0.770979    0.000056
C       -0.980028    0.670557    0.000011
H       -4.099617   -2.065145   -0.000034
H       -5.091945    0.056443   -0.000108
H       -4.040540    2.158825   -0.000124
H       -1.837757   -2.654457    0.000052
H       -1.706060    2.612919   -0.000068
O        0.252600   -1.310449    0.000104
F        0.294124    1.239129    0.000040
Ni       1.783032   -0.119006    0.000082
H        3.027196   -1.263481   -0.000497
C        3.920269   -0.476108   -0.000349
C        3.379804    0.897744    0.000119
H        4.449670   -0.778054   -0.906802
H        4.449845   -0.778671    0.905797
H        3.478445    1.483504   -0.914790
H        3.478787    1.483014    0.915305

26
Ni-O-c_101, G=-708.213648 a.u.
C        3.452486   -1.394505    0.000013
C        4.064057   -0.117033    0.000037
C        3.439764    1.108659    0.000048
C        2.118801   -1.726365   -0.000011
C        2.053969    1.407900    0.000036
C        0.947291   -0.902775   -0.000026
C        0.976261    0.556643    0.000005
H        4.138501   -2.238085    0.000013
H        5.150406   -0.109180    0.000052
H        4.087024    1.981377    0.000069
H        1.867092   -2.783630   -0.000025
H        1.833974    2.469421    0.000053
O       -0.321245    1.051501   -0.000002
O       -0.187467   -1.477043   -0.000048
C       -0.562780    2.484759   -0.000011
H       -0.135635    2.928198    0.902553
H       -0.135614    2.928194   -0.902566
H       -1.642942    2.596096   -0.000023
Ni      -1.716803   -0.323796   -0.000071
H       -2.863110   -1.582313    0.000158
C       -3.812703   -0.879480    0.000211
C       -3.400377    0.545619   -0.000032
H       -4.320164   -1.222444    0.904616
H       -4.320388   -1.222727   -0.903961
H       -3.589716    1.112706    0.913082
H       -3.589866    1.112492   -0.913249

24
Ni-O-c_102, G=-935.669429 a.u.
C        3.645206   -1.180651    0.004671
C        2.429396   -1.801073   -0.000736
C        1.229106   -1.011933   -0.003618
C        1.373137    0.473531   -0.002288
C        2.681461    1.064117    0.003887
C        3.780037    0.257850    0.007630
H        4.550642   -1.780857    0.006593
H        2.326470   -2.880753   -0.002911
H        2.789339    2.143968    0.009136
H        4.775436    0.689776    0.013160
O        0.080127   -1.547190   -0.006594
C       -0.132521    3.035584    0.004259
H        0.845938    3.425084   -0.287313
H       -0.894545    3.409719   -0.686779
H       -0.381235    3.393357    1.010700
P       -0.161133    1.210011   -0.011984
Ni      -1.530592   -0.422977   -0.001646
H       -2.730550   -1.801262    0.009126
C       -3.649585   -1.101344    0.011861
C       -3.251413    0.345250    0.003043
H       -4.172073   -1.414860    0.918710
H       -4.182629   -1.422968   -0.885997
H       -3.457851    0.915469    0.909761
H       -3.465340    0.906037   -0.907854

30
Ni-O-c_103, G=-1014.274049 a.u.
C       -3.589085   -1.637092   -0.000003
C       -2.250996   -1.924012    0.000017
C       -1.101818   -1.045725    0.000017
C       -4.249847   -0.374808   -0.000029
C       -1.177762    0.411449   -0.000000
C       -3.682094    0.874091   -0.000037
C       -2.297852    1.208201   -0.000022
H       -4.249940   -2.500681    0.000000
H       -1.964909   -2.972731    0.000034
H       -5.336111   -0.415227   -0.000042
H       -4.362809    1.721279   -0.000056
O        0.036610   -1.614186    0.000035
C        0.576560    2.292779    1.459823
H        0.453816    1.711733    2.377843
H        1.555752    2.781071    1.489008
H       -0.199127    3.063995    1.411426
H       -2.114490    2.281998   -0.000031
C        0.576584    2.292793   -1.459786
H        1.555782    2.781072   -1.488959
H        0.453838    1.711759   -2.377813
H       -0.199092    3.064019   -1.411387
P        0.521300    1.174197    0.000013
Ni       1.691051   -0.618517    0.000012
H        2.792185   -2.085181    0.000020
C        3.756742   -1.456667   -0.000052
C        3.461435    0.021180   -0.000029
H        4.266398   -1.810029   -0.899654
H        4.266505   -1.810053    0.899479
H        3.744546    0.561424   -0.904992
H        3.744633    0.561421    0.904909

20
Ni-O-c_104, G=-952.617360 a.u.
C        1.211723   -0.823707    0.000030
C        1.284141    0.684795    0.000054
C        2.560880    1.319235   -0.000009
C        3.686875    0.543892   -0.000039
C        3.626639   -0.908775   -0.000034
C        2.444489   -1.578471   -0.000002
H        2.618790    2.402745   -0.000014
H        4.664458    1.016476   -0.000067
H        4.562667   -1.459159   -0.000068
H        2.377701   -2.660978   -0.000014
O        0.088133   -1.371231    0.000002
S       -0.171127    1.512459    0.000181
Ni      -1.508378   -0.217989   -0.000100
H       -2.763916   -1.509123    0.000081
C       -3.655594   -0.765195    0.000368
C       -3.181268    0.652190   -0.000358
H       -4.192701   -1.061558    0.904438
H       -4.193602   -1.062061   -0.903014
H       -3.336708    1.232590    0.910196
H       -3.336443    1.231475   -0.911683

22
Ni-O-c_105, G=-991.566815 a.u.
C        3.433894   -1.413756    0.000012
C        4.125395   -0.192594    0.000034
C        3.567299    1.077719    0.000036
C        2.072426   -1.655889   -0.000016
C        2.217798    1.457040    0.000019
C        0.955199   -0.769225   -0.000032
C        1.043989    0.698468   -0.000006
H        4.058268   -2.305369    0.000016
H        5.210969   -0.250829    0.000052
H        4.271862    1.907140    0.000055
H        1.761464   -2.697835   -0.000031
H        2.047975    2.531939    0.000026
O       -0.205776   -1.307442   -0.000074
S       -0.478806    1.546739   -0.000015
Ni      -1.756753   -0.193891   -0.000012
H       -2.958577   -1.552526    0.000055
C       -3.882182   -0.861061    0.000119
C       -3.474164    0.588791   -0.000038
H       -4.416806   -1.183481    0.898123
H       -4.417005   -1.183644   -0.897709
H       -3.709912    1.149243    0.905833
H       -3.709966    1.149060   -0.906009

26
Ni-O-c_106, G=-1031.204961 a.u.
C       -3.500698   -1.506871    0.240594
C       -4.179598   -0.295483   -0.072487
C       -3.629378    0.928240   -0.363137
C       -2.157699   -1.764716    0.314972
C       -2.253112    1.280114   -0.418758
C       -1.017763   -0.902512    0.102508
C       -1.130855    0.518899   -0.195298
H       -4.147868   -2.356210    0.445802
H       -5.264824   -0.354895   -0.080991
H       -4.320205    1.737592   -0.582798
H       -1.857339   -2.778325    0.567919
H       -2.068248    2.319470   -0.684109
O        0.127920   -1.440882    0.193375
S        0.474353    1.359181   -0.378066
C        0.565848    2.321166    1.193352
H        0.461382    1.666634    2.059223
H        1.548006    2.798964    1.197725
H       -0.211523    3.087625    1.185607
Ni       1.733729   -0.408997   -0.065683
H        2.827162   -1.779885    0.112741
C        3.797779   -1.155725   -0.047304
C        3.478965    0.286850   -0.271038
H        4.247508   -1.663189   -0.903885
H        4.348613   -1.365856    0.872462
H        3.667539    0.681839   -1.269789
H        3.771451    0.978536    0.520847

20
Ni-O-c_107, G=-1014.865176 a.u.
C       -1.414216    0.619870   -0.000019
C       -1.073803   -0.749456    0.000120
C       -2.176263   -1.639775    0.000018
C       -3.484601   -1.173082   -0.000209
C       -3.768679    0.199427   -0.000347
C       -2.713695    1.110854   -0.000255
H       -1.954947   -2.702859    0.000136
H       -4.301300   -1.890596   -0.000282
H       -4.793609    0.556653   -0.000537
H       -2.893675    2.181437   -0.000380
O        0.162423   -1.208321    0.000459
Cl      -0.036534    1.767210   -0.000002
Ni       1.540529   -0.006097    0.000517
H        2.982440    0.998975    0.000174
C        3.727650    0.101098   -0.000729
C        2.983733   -1.195899   -0.000748
H        4.315032    0.298275    0.899905
H        4.313694    0.298684   -0.902140
H        3.019539   -1.792384    0.910139
H        3.018952   -1.791699   -0.912111

20
Ni-O-c_108, G=-654.498302 a.u.
C        1.276016   -0.711756    0.000028
C        1.056889    0.673572   -0.000044
C        2.225968    1.463621   -0.000027
C        3.486946    0.867843    0.000042
C        3.641425   -0.523462    0.000097
C        2.503459   -1.338231    0.000084
H        2.110190    2.543254   -0.000077
H        4.368821    1.503346    0.000051
H        4.629256   -0.972845    0.000149
H        2.564801   -2.422051    0.000119
O       -0.166204    1.188573   -0.000120
F        0.098914   -1.486252   -0.000021
Ni      -1.463932   -0.093866   -0.000125
H       -2.806522   -1.259124   -0.000275
C       -3.632773   -0.445978    0.000083
C       -3.020369    0.925266    0.000322
H       -4.200436   -0.696579    0.900168
H       -4.200703   -0.696029   -0.899985
H       -3.130445    1.515128    0.910161
H       -3.130834    1.515590   -0.909170

24
Ni-O-c_109, G=-669.750737 a.u.
C        2.387984   -1.605895   -0.000100
C        1.154308   -0.927683    0.000030
C        1.216319    0.486267    0.000128
C        2.399149    1.206863    0.000071
C        3.609517    0.498389   -0.000076
C        3.591109   -0.897696   -0.000154
H        2.371695   -2.691818   -0.000180
H        2.402082    2.292099    0.000143
H        4.549259    1.041920   -0.000123
H        4.529364   -1.447010   -0.000266
O       -0.020555   -1.531400    0.000029
O       -0.076242    1.066233    0.000343
C       -0.196815    2.489809   -0.000271
H       -1.262530    2.708704   -0.000223
H        0.275609    2.905051    0.896316
H        0.275394    2.904271   -0.897333
Ni      -1.429770   -0.294222    0.000164
H       -2.593115   -1.557046   -0.000089
C       -3.531512   -0.852019   -0.000331
C       -3.121404    0.584272   -0.000068
H       -4.051185   -1.191298    0.899521
H       -4.050651   -1.191111   -0.900560
H       -3.345203    1.145892    0.909172
H       -3.344731    1.146042   -0.909332

28
Ni-O-c_110, G=-975.815519 a.u.
C        3.702214   -1.238696    0.000042
C        2.462700   -1.861462   -0.000043
C        1.268344   -1.095038   -0.000056
C        1.407272    0.325612    0.000018
C        2.670340    0.937035    0.000103
C        3.824856    0.162448    0.000116
H        4.601304   -1.851383    0.000051
H        2.375307   -2.944088   -0.000101
H        2.749067    2.023416    0.000159
H        4.804623    0.630632    0.000184
O        0.086209   -1.672610   -0.000141
C       -0.272460    2.295069    1.446354
H        0.540180    3.028964    1.409215
H       -1.231405    2.823012    1.455868
H       -0.182822    1.713479    2.367765
C       -0.272332    2.295151   -1.446350
H        0.540296    3.029053   -1.409089
H       -0.182597    1.713615   -2.367786
H       -1.231282    2.823083   -1.455926
P       -0.197649    1.152055   -0.000026
Ni      -1.452877   -0.580186   -0.000057
H       -2.639702   -2.023205    0.000147
C       -3.572005   -1.359510    0.000239
C       -3.212796    0.113460   -0.000061
H       -4.105155   -1.689683    0.896553
H       -4.105513   -1.689979   -0.895755
H       -3.506715    0.657146    0.901096
H       -3.506767    0.656784   -0.901424

22
Ni-O-c_111, G=-991.559224 a.u.
C        3.633700    0.899519   -0.000045
C        4.075998   -0.417602   -0.000042
C        3.275102   -1.566572   -0.000015
C        2.327231    1.401114   -0.000021
C        1.894934   -1.677568    0.000020
C        1.079465    0.761300    0.000020
C        0.867112   -0.693030    0.000051
H        4.411002    1.661306   -0.000072
H        5.151765   -0.574302   -0.000066
H        3.810744   -2.514091   -0.000022
H        2.258468    2.486516   -0.000036
H        1.487497   -2.685629    0.000037
O       -0.335321   -1.149088    0.000128
S       -0.344832    1.748172    0.000021
Ni      -1.786260    0.004170   -0.000003
H       -3.200875    0.953522   -0.000072
C       -3.955372    0.038055    0.000007
C       -3.219643   -1.250633   -0.000117
H       -4.536077    0.250587   -0.901331
H       -4.535877    0.250559    0.901478
H       -3.251390   -1.845297   -0.912584
H       -3.251253   -1.845448    0.912256

24
Ni-O-c_112, G=-992.751029 a.u.
C       -1.365457    0.443285   -0.223559
C       -1.211637   -0.927331    0.119298
C       -2.409147   -1.666706    0.297814
C       -3.649527   -1.067498    0.126811
C       -3.770742    0.285750   -0.230783
C       -2.615679    1.039848   -0.414468
H       -2.321465   -2.715512    0.565981
H       -4.547993   -1.664397    0.266839
H       -4.748582    0.736082   -0.370871
H       -2.678300    2.086274   -0.705005
O       -0.029212   -1.480240    0.259071
S        0.167987    1.347385   -0.450828
C        0.291724    2.310164    1.116035
H        1.270319    2.796196    1.127281
H       -0.496315    3.066702    1.122189
H        0.186309    1.648360    1.976779
Ni       1.464044   -0.381075   -0.058686
H        2.601002   -1.731694    0.211607
C        3.554302   -1.099184    0.031335
C        3.209180    0.330131   -0.282762
H        4.037769   -1.643180   -0.784741
H        4.104414   -1.243015    0.965344
H        3.436388    0.662412   -1.297110
H        3.511039    1.064889    0.467243

24
Ni-O-c_113, G=-1054.495818 a.u.
C        3.585893    0.899889    0.311408
C        2.307033    1.442283    0.158756
C        1.219592    0.593053   -0.041761
C        1.437041   -0.787118   -0.072402
C        2.703590   -1.335413    0.079126
C        3.788780   -0.478280    0.270268
H        4.424616    1.570438    0.467034
H        2.173997    2.516013    0.203204
H        2.835880   -2.411615    0.048494
H        4.783823   -0.893166    0.390085
O       -0.089938    1.057379   -0.215658
C       -0.263558    2.480049   -0.472451
H       -1.298431    2.608130   -0.775818
H       -0.059870    3.046633    0.438895
H        0.405781    2.778641   -1.281436
Cl       0.051200   -1.872141   -0.308402
Ni      -1.566740   -0.192054   -0.007918
H       -2.864197   -1.290360    0.173334
C       -3.682185   -0.470152    0.398271
C       -3.082621    0.882346    0.332579
H       -4.027976   -0.782229    1.386130
H       -4.411508   -0.695451   -0.383310
H       -2.977708    1.436398    1.265866
H       -3.347980    1.501486   -0.525455

24
Ni-O-c_114, G=-694.131617 a.u.
C        3.608609    0.591039   -0.000141
C        2.375602    1.254900   -0.000052
C        1.206930    0.498766    0.000062
C        1.310685   -0.888754    0.000074
C        2.509727   -1.566731   -0.000010
C        3.681538   -0.801657   -0.000119
H        4.519087    1.181013   -0.000229
H        2.344948    2.337592   -0.000072
H        2.522613   -2.651301    0.000005
H        4.644731   -1.300133   -0.000189
O       -0.092002    1.018172    0.000183
F        0.110181   -1.597543    0.000168
C       -0.242750    2.463827    0.000053
H       -1.312112    2.655438    0.000207
H        0.218010    2.874140    0.901343
H        0.217737    2.873963   -0.901459
Ni      -1.501275   -0.308188    0.000032
H       -2.707699   -1.532305   -0.000072
C       -3.618563   -0.791115   -0.000179
C       -3.135994    0.614210   -0.000129
H       -4.143772   -1.103141    0.905314
H       -4.143573   -1.103148   -0.905784
H       -3.277381    1.191375    0.914920
H       -3.277197    1.191385   -0.915200

32
Ni-O-c_115, G=-1015.452944 a.u.
C       -2.299528   -1.867576    0.000087
C       -1.225473   -0.977710   -0.000019
C       -1.437875    0.411047    0.000004
C       -2.755801    0.888964    0.000119
C       -3.838500    0.012178    0.000217
C       -3.602156   -1.361549    0.000205
H       -2.154103   -2.939533    0.000086
H       -2.936238    1.960529    0.000136
H       -4.853313    0.396051    0.000308
H       -4.434264   -2.058750    0.000288
C       -0.166794    2.614850    1.456159
H        0.662488    3.329158    1.477695
H       -1.108491    3.170974    1.410848
H       -0.144066    2.026982    2.377978
C        0.314177   -2.867456   -0.000336
H        1.387108   -3.024549   -0.000564
H       -0.129530   -3.299694    0.899654
H       -0.129880   -3.299510   -0.900242
C       -0.166838    2.614672   -1.456486
H       -1.108534    3.170800   -1.411206
H        0.662446    3.328974   -1.478141
H       -0.144145    2.026689   -2.378233
O        0.111144   -1.429345   -0.000156
P        0.023613    1.501507   -0.000097
Ni       1.599156   -0.133375   -0.000005
H        2.875914    0.926738    0.000253
C        3.752013    0.092764    0.000361
C        3.169982   -1.253783    0.000155
H        4.286924    0.383584    0.907023
H        4.287253    0.383725   -0.906062
H        3.250590   -1.837045    0.917586
H        3.250894   -1.836879   -0.917356

26
Ni-O-c_116, G=-1031.175034 a.u.
C       -3.683691   -1.106066   -0.000994
C       -4.168165    0.201548    0.209118
C       -3.416393    1.353268    0.294838
C       -2.380997   -1.546662   -0.120379
C       -2.018803    1.512864    0.167003
C       -1.130264   -0.860492   -0.088706
C       -1.019053    0.579903   -0.037412
H       -4.439278   -1.885579   -0.058249
H       -5.244337    0.308787    0.312717
H       -3.960879    2.276926    0.470896
H       -2.267553   -2.619857   -0.249305
H       -1.695968    2.543043    0.255865
O        0.285918    1.035063   -0.186604
C        0.526920    2.448137   -0.460900
H       -0.144000    2.781400   -1.255042
H        0.390140    3.033098    0.451472
H        1.558276    2.506761   -0.792498
S        0.266620   -1.848477   -0.137607
Ni       1.799613   -0.209293    0.006614
H        3.069514   -1.288021    0.169125
C        3.925850   -0.465064    0.310054
C        3.357537    0.891513    0.220264
H        4.597832   -0.752102   -0.501810
H        4.315860   -0.754333    1.288238
H        3.598822    1.467543   -0.674280
H        3.321502    1.483967    1.134917

24
Ni-O-c_117, G=-992.730398 a.u.
C        3.650723    0.829593    0.000117
C        2.372989    1.397392    0.000033
C        1.258304    0.562701   -0.000042
C        1.365914   -0.839119   -0.000004
C        2.664110   -1.376413    0.000076
C        3.791869   -0.557701    0.000136
H        4.522085    1.477542    0.000170
H        2.271739    2.476081    0.000029
H        2.770814   -2.457121    0.000093
H        4.781650   -1.006034    0.000199
O       -0.058777    1.074651   -0.000106
C       -0.217283    2.501796   -0.000219
H       -1.286572    2.690974   -0.000345
H        0.241832    2.928221    0.897149
H        0.242026    2.928091   -0.897549
S       -0.062035   -1.878574   -0.000053
Ni      -1.531627   -0.185231   -0.000119
H       -2.783496   -1.292605   -0.000459
C       -3.665824   -0.487934    0.000040
C       -3.130670    0.892157    0.000545
H       -4.203177   -0.788890    0.902564
H       -4.203560   -0.788297   -0.902454
H       -3.272766    1.471520    0.913984
H       -3.273049    1.472134   -0.912462

28
Ni-O-c_118, G=-1032.389047 a.u.
C       -3.575498    1.118840   -0.251545
C       -2.301840    1.614262    0.045875
C       -1.221867    0.735354    0.073465
C       -1.407270   -0.628602   -0.201066
C       -2.684258   -1.104397   -0.510639
C       -3.773205   -0.232772   -0.527559
H       -4.413300    1.808570   -0.274180
H       -2.175553    2.671728    0.240888
H       -2.816594   -2.156512   -0.744103
H       -4.763187   -0.606249   -0.766982
O        0.084378    1.155556    0.367709
C        0.261331    2.513578    0.851731
H        1.295299    2.586064    1.175816
H        0.063669    3.224700    0.045975
H       -0.410105    2.682154    1.696251
S       -0.004216   -1.744510   -0.214897
C       -0.027314   -2.423954    1.499012
H        0.836074   -3.088247    1.585746
H        0.034061   -1.624347    2.238647
H       -0.944111   -3.000977    1.633185
Ni       1.547999   -0.028180   -0.145117
H        2.835379   -1.025284   -0.606711
C        3.652919   -0.161652   -0.656078
C        3.055004    1.130452   -0.265934
H        3.969135   -0.241639   -1.698390
H        4.402313   -0.560984    0.031194
H        2.922496    1.882473   -1.044057
H        3.344892    1.538642    0.703083

28
Ni-O-c_119, G=-1360.566618 a.u.
C        3.858107    0.609030   -0.000044
C        2.598252    1.205284   -0.000028
C        1.428203    0.426278   -0.000005
C        1.589454   -0.963088    0.000004
C        2.831192   -1.586472   -0.000011
C        3.973127   -0.782621   -0.000035
H        4.748377    1.229608   -0.000062
H        2.523556    2.289271   -0.000035
H        2.909020   -2.668212   -0.000004
H        4.952081   -1.251502   -0.000047
P       -0.245774    1.176015    0.000018
C       -0.299647    2.290275   -1.461387
H       -1.259988    2.814560   -1.479385
H        0.506052    3.030161   -1.423287
H       -0.203970    1.703375   -2.378918
C       -0.299608    2.290264    1.461434
H       -1.259946    2.814553    1.479460
H       -0.203912    1.703356    2.378958
H        0.506094    3.030145    1.423319
Cl       0.149790   -2.033475    0.000039
Ni      -1.623758   -0.497353    0.000015
H       -2.966951   -1.728634    0.000095
C       -3.799032   -0.928541   -0.000085
C       -3.235456    0.465177   -0.000023
H       -4.362062   -1.181025    0.901379
H       -4.361777   -1.181075   -0.901712
H       -3.394395    1.048294    0.907915
H       -3.394341    1.048354   -0.907931

30
Ni-O-c_120, G=-1337.238112 a.u.
C        3.843894   -1.349711    0.000002
C        2.530511   -1.756000    0.000010
C        1.303427   -1.005698    0.000011
C        4.387467   -0.038546   -0.000012
C        1.239034    0.437761    0.000008
C        3.695900    1.148248   -0.000012
C        2.287944    1.336458    0.000002
H        4.575144   -2.154421    0.000006
H        2.379484   -2.832362    0.000017
H        5.472593    0.025719   -0.000022
H        4.286229    2.060784   -0.000025
C       -0.538391    2.268531   -1.461734
H       -0.423806    1.683533   -2.378528
H       -1.515476    2.760694   -1.487525
H        0.240544    3.036457   -1.422019
H        2.002929    2.387074    0.000006
C       -0.538311    2.268777    1.461570
H       -1.515393    2.760945    1.487333
H       -0.423666    1.683941    2.378460
H        0.240617    3.036699    1.421674
S       -0.115554   -1.975549   -0.000003
P       -0.490468    1.149373    0.000010
Ni      -1.826436   -0.512431    0.000066
H       -3.108954   -1.755163    0.000011
C       -3.979418   -0.982249   -0.000095
C       -3.478249    0.429997    0.000056
H       -4.527681   -1.266271    0.901037
H       -4.527441   -1.266129   -0.901417
H       -3.665957    1.004594    0.907793
H       -3.665908    1.004753   -0.907589

28
Ni-O-c_121, G=-1298.795808 a.u.
C        3.882620    0.545371    0.000230
C        2.636841    1.166402    0.000210
C        1.459433    0.403827    0.000101
C        1.510186   -1.009916    0.000006
C        2.781281   -1.619880    0.000010
C        3.942457   -0.854389    0.000129
H        4.792750    1.138015    0.000322
H        2.580671    2.253577    0.000274
H        2.842139   -2.704124   -0.000065
H        4.908813   -1.352969    0.000148
P       -0.206259    1.135835   -0.000008
C       -0.268194    2.276794   -1.449362
H       -1.227996    2.802416   -1.463510
H        0.543729    3.011053   -1.412782
H       -0.176471    1.691567   -2.368496
C       -0.267940    2.278378    1.448104
H       -1.227660    2.804150    1.461744
H       -0.176209    1.694183    2.367894
H        0.544077    3.012486    1.410618
S        0.049159   -2.017064   -0.000124
Ni      -1.596227   -0.482325    0.000184
H       -2.902461   -1.712887    0.000057
C       -3.761860   -0.931916    0.000091
C       -3.242551    0.480522    0.000420
H       -4.319975   -1.209259    0.898329
H       -4.319811   -1.208935   -0.898348
H       -3.446724    1.054870    0.905944
H       -3.446826    1.055278   -0.904818

32
Ni-O-c_122, G=-1338.457585 a.u.
C        3.845207    0.817787    0.006103
C        2.580534    1.395775    0.107561
C        1.423385    0.609209   -0.001749
C        1.563429   -0.773425   -0.221597
C        2.831192   -1.351024   -0.346347
C        3.969679   -0.554915   -0.221153
H        4.731397    1.438286    0.095857
H        2.498383    2.466437    0.274733
H        2.929685   -2.413389   -0.548512
H        4.952876   -1.005814   -0.313800
P       -0.260598    1.330094    0.102523
C       -0.329373    2.638085   -1.189556
H       -1.294468    3.150630   -1.134075
H        0.470428    3.372379   -1.050162
H       -0.230062    2.185691   -2.180016
C       -0.332198    2.242330    1.698878
H       -1.297216    2.751514    1.780693
H       -0.234845    1.542721    2.533457
H        0.467134    2.987504    1.762851
S        0.111411   -1.834832   -0.415970
C        0.157142   -2.826612    1.134687
H        0.095684   -2.183365    2.013815
H       -0.700874   -3.502368    1.098895
H        1.076505   -3.414669    1.154519
Ni      -1.610451   -0.336830   -0.145197
H       -2.942188   -1.533461   -0.327440
C       -3.784237   -0.740917   -0.217424
C       -3.228995    0.637775   -0.014853
H       -4.351796   -1.126354    0.632772
H       -4.336754   -0.870476   -1.150910
H       -3.401735    1.084747    0.964724
H       -3.387710    1.342732   -0.831518

22
Ni-O-c_123, G=-1376.271313 a.u.
C        3.701557    1.171539   -0.000068
C        4.288603   -0.117030   -0.000050
C        3.636888   -1.329243   -0.000021
C        2.373813    1.538296   -0.000040
C        2.241995   -1.565477   -0.000005
C        1.161522    0.767071    0.000017
C        1.195767   -0.669339    0.000008
H        4.403771    2.001392   -0.000105
H        5.374980   -0.145736   -0.000065
H        4.253473   -2.223575   -0.000015
H        2.191936    2.609563   -0.000057
H        1.958973   -2.614991    0.000001
S       -0.281512    1.686155    0.000098
Cl      -0.393366   -1.498695    0.000027
Ni      -1.913651    0.125710    0.000037
H       -3.178459    1.234306   -0.000456
C       -4.059866    0.429002   -0.000202
C       -3.513346   -0.938840    0.000023
H       -4.592828    0.723310   -0.906941
H       -4.592711    0.723714    0.906474
H       -3.603365   -1.522300   -0.916057
H       -3.603716   -1.522112    0.916188

26
Ni-O-c_124, G=-1354.167702 a.u.
C       -3.759451   -1.238396    0.161332
C       -4.320867    0.028283   -0.140007
C       -3.645241    1.198763   -0.392489
C       -2.439773   -1.617342    0.250254
C       -2.243363    1.408597   -0.406089
C       -1.218564   -0.878598    0.076787
C       -1.192342    0.540966   -0.177490
H       -4.478607   -2.033638    0.341455
H       -5.406438    0.071967   -0.172178
H       -4.245809    2.077661   -0.610389
H       -2.275708   -2.664817    0.488960
H       -1.954399    2.430581   -0.643811
S        0.208504   -1.817842    0.197002
S        0.444407    1.337352   -0.314880
C        0.501778    2.266762    1.276614
H        0.404575    1.587704    2.124371
H        1.473192    2.764736    1.300947
H       -0.291481    3.016706    1.281728
Ni       1.853760   -0.307101   -0.089629
H        3.117035   -1.482185   -0.003226
C        3.997260   -0.711684   -0.145837
C        3.484088    0.674713   -0.287273
H        4.485675   -1.116279   -1.035128
H        4.584159   -0.897325    0.756481
H        3.575396    1.140786   -1.267992
H        3.679395    1.358372    0.539624

20
Ni-O-c_125, G=-1337.849522 a.u.
C        2.747639   -1.298959   -0.000019
C        1.506251   -0.669710    0.000019
C        1.326435    0.718906    0.000021
C        2.514503    1.482957   -0.000026
C        3.768713    0.883772   -0.000061
C        3.895721   -0.509901   -0.000058
H        2.811075   -2.382321   -0.000019
H        2.426388    2.565445   -0.000033
H        4.657274    1.509166   -0.000094
H        4.874317   -0.979870   -0.000088
S       -0.238010    1.545622    0.000101
Cl       0.058012   -1.724195    0.000062
Ni      -1.636139   -0.111421   -0.000026
H       -3.032232   -1.269298   -0.000068
C       -3.833915   -0.438116   -0.000036
C       -3.199513    0.925097   -0.000077
H       -4.410838   -0.668218    0.899701
H       -4.410914   -0.668265   -0.899712
H       -3.318132    1.515145    0.908414
H       -3.318103    1.515082   -0.908613

24
Ni-O-c_126, G=-1315.733726 a.u.
C       -1.477607    0.504078   -0.229731
C       -1.335417   -0.860716    0.093689
C       -2.517467   -1.622435    0.199098
C       -3.766552   -1.048815   -0.011894
C       -3.886525    0.305618   -0.345604
C       -2.734019    1.077795   -0.461114
H       -2.436556   -2.677072    0.446192
H       -4.657223   -1.665963    0.075373
H       -4.861860    0.748728   -0.523134
H       -2.801188    2.127527   -0.735083
S       -0.016116    1.539005   -0.373511
S        0.229529   -1.647952    0.364224
C       -0.009241    2.359961    1.274622
H        0.018050    1.608629    2.065670
H        0.882681    2.990243    1.323683
H       -0.901665    2.982581    1.368641
Ni       1.620668   -0.055107   -0.129067
H        3.011605    1.024083   -0.483945
C        3.813392    0.192973   -0.356147
C        3.178329   -1.121146   -0.011459
H        4.456285    0.607747    0.425245
H        4.320347    0.214906   -1.324787
H        3.366542   -1.502964    0.991795
H        3.220318   -1.896174   -0.775952

24
Ni-O-c_127, G=-1377.493389 a.u.
C        2.757143   -1.435387    0.114326
C        1.520391   -0.801645    0.103453
C        1.384133    0.557386   -0.197730
C        2.535480    1.288606   -0.517314
C        3.786083    0.670949   -0.505164
C        3.895321   -0.683971   -0.189036
H        2.831972   -2.491688    0.348924
H        2.445304    2.338219   -0.781028
H        4.671283    1.247436   -0.753084
H        4.866152   -1.169155   -0.186018
S       -0.206784    1.400547   -0.224892
C       -0.255755    2.142218    1.463803
H        0.556532    2.867627    1.540524
H       -1.215200    2.656463    1.553673
H       -0.160630    1.374013    2.232075
Cl       0.083959   -1.789904    0.474992
Ni      -1.635396   -0.280088   -0.086786
H       -2.934646   -1.472224   -0.053031
C       -3.768910   -0.715277   -0.356006
C       -3.207026    0.652418   -0.547544
H       -4.465316   -0.809307    0.480304
H       -4.163133   -1.177035   -1.264171
H       -3.479784    1.409260    0.189024
H       -3.161360    1.036694   -1.566510

26
Ni-O-c_128, G=-646.443122 a.u.
C       -2.505007    1.516279    0.000009
C       -0.048878    2.133216   -0.000005
C       -3.099854    0.299994    0.000013
C       -0.872889   -0.096145   -0.000024
H       -4.144730    0.029688    0.000025
N       -2.087789   -0.667117   -0.000009
N       -1.135820    1.259614   -0.000013
C       -2.361262   -2.106247    0.000035
H       -2.932897   -2.370423    0.893369
H       -2.933564   -2.370330   -0.892897
H       -1.414080   -2.639325   -0.000350
H       -0.264386    3.201314   -0.000007
H       -2.919706    2.512608    0.000013
N        1.115291    1.610453    0.000006
C        2.299059    2.467664    0.000011
H        2.900566    2.243210    0.886108
H        2.900582    2.243200   -0.886074
H        2.040925    3.532417    0.000002
Ni       0.985948   -0.410199   -0.000012
H        2.734484   -0.729331    0.000048
C        2.619104   -1.885360    0.000071
C        1.172719   -2.282196   -0.000071
H        3.169256   -2.167854    0.900475
H        3.169439   -2.167874   -0.900216
H        0.813815   -2.767857    0.908344
H        0.814011   -2.767755   -0.908622

22
Ni-O-c_129, G=-627.029716 a.u.
C        2.798606   -0.716832    0.000114
C        0.738006   -2.201659    0.000003
C        2.882043    0.630876    0.000074
C        0.665048    0.166219   -0.000036
H        3.744863    1.279851    0.000099
N        1.573651    1.145736   -0.000027
N        1.427660   -1.001291    0.000044
C        1.284176    2.583395   -0.000059
H        1.714524    3.041634    0.893869
H        1.715798    3.041811   -0.893276
H        0.205436    2.719371   -0.000828
O       -0.488382   -2.185762   -0.000083
H        1.327026   -3.123760    0.000046
H        3.560488   -1.481423    0.000175
Ni      -1.169101   -0.242639   -0.000071
H       -2.917610   -0.672530   -0.000049
C       -3.268553    0.427067    0.000212
C       -2.102898    1.376643    0.000004
H       -3.884685    0.471212    0.901098
H       -3.885160    0.471431   -0.900341
H       -1.963168    1.963577    0.909027
H       -1.963368    1.963440   -0.909144

22
Ni-O-c_130, G=-949.992252 a.u.
C       -2.845236    0.688865    0.021957
C       -0.832774    2.155388    0.007211
C       -2.971130   -0.653051    0.010495
C       -0.734574   -0.254820   -0.011713
H       -3.851949   -1.277120    0.013871
N       -1.678953   -1.204287   -0.012501
N       -1.465931    0.938867    0.007789
C       -1.457812   -2.653595   -0.010427
H       -1.680287   -3.058430    0.980717
H       -2.115865   -3.114397   -0.750386
H       -0.422542   -2.853676   -0.268474
H       -1.490059    3.022840    0.018389
H       -3.581150    1.478129    0.034685
S        0.803153    2.295920   -0.009052
Ni       1.141345   -0.043556   -0.010735
H        2.901634    0.143698    0.011937
C        3.115459   -0.999492    0.032548
C        1.848884   -1.794776    0.006281
H        3.696902   -1.101161    0.951498
H        3.745220   -1.119996   -0.851796
H        1.611356   -2.355356    0.910637
H        1.655928   -2.352855   -0.910793

25
Ni-O-c_131, G=-629.229405 a.u.
C       -1.433695    0.781116   -0.000146
C       -2.799896    1.045236   -0.000144
C       -3.690581   -0.033399    0.000024
C       -3.179431   -1.327629    0.000191
C       -1.791960   -1.510251    0.000137
N       -0.934149   -0.483657   -0.000049
H       -4.761953    0.139894    0.000039
H       -3.158460    2.069616   -0.000253
H       -3.833741   -2.192577    0.000358
H       -1.360644   -2.505918    0.000224
C       -0.408791    1.827275   -0.000138
H       -0.704954    2.877651   -0.000257
N        0.828198    1.476624    0.000091
C        1.882005    2.488685    0.000080
H        2.508895    2.347857    0.884848
H        2.508101    2.348681   -0.885396
H        1.466649    3.501670    0.000724
Ni       1.068477   -0.415444   -0.000007
H        1.364906   -2.117101   -0.000537
C        2.538638   -2.030937   -0.000364
C        2.946908   -0.600448    0.000359
H        2.795025   -2.589689   -0.903229
H        2.794747   -2.590563    0.902040
H        3.413583   -0.222483   -0.910001
H        3.412964   -0.223264    0.911367

23
Ni-O-c_132, G=-590.727112 a.u.
C       -1.656849    0.603617    0.000009
C       -3.031841    0.309591    0.000017
C       -3.132102   -1.088649    0.000025
C       -1.816871   -1.590697    0.000018
N       -0.931306   -0.575983    0.000023
H       -3.843196    1.026863    0.000018
H       -4.039237   -1.679069    0.000033
H       -1.486589   -2.621521    0.000006
C       -0.880167    1.788388   -0.000012
H       -1.356136    2.773295   -0.000029
N        0.421284    1.675802    0.000017
C        1.252826    2.864883    0.000023
H        0.653994    3.786409   -0.000058
H        1.902329    2.876776    0.884953
H        1.902453    2.876703   -0.884818
Ni       0.913742   -0.260242   -0.000058
H        2.640676   -0.035916    0.000073
C        2.898593   -1.178559    0.000101
C        1.648485   -2.000007   -0.000032
H        3.514942   -1.265924    0.898981
H        3.515179   -1.265860   -0.898623
H        1.444228   -2.567568    0.908515
H        1.444312   -2.567541   -0.908614

21
Ni-O-c_133, G=-609.807491 a.u.
C       -1.401057    0.794738    0.000007
C       -2.788226    0.709285    0.000037
C       -3.380413   -0.559689    0.000030
C       -2.556555   -1.680060   -0.000005
C       -1.163654   -1.515568   -0.000043
N       -0.594079   -0.306613   -0.000039
H       -4.460543   -0.663874    0.000054
H       -3.389093    1.613501    0.000068
H       -2.971039   -2.682509   -0.000010
H       -0.496705   -2.369294   -0.000081
C       -0.655966    2.061612    0.000034
H       -1.195857    3.017002    0.000069
O        0.577688    2.044293    0.000015
Ni       1.267880    0.159125   -0.000059
H        2.949518    0.591670   -0.000262
C        3.342175   -0.510697    0.000066
C        2.202789   -1.471528    0.000104
H        3.956576   -0.520149    0.903117
H        3.956777   -0.520552   -0.902847
H        2.046089   -2.048874    0.912632
H        2.046135   -2.049039   -0.912328

23
Ni-O-c_134, G=-610.958761 a.u.
C        0.787210    1.714503    0.000037
H        1.155424    2.741039    0.000104
N       -0.480612    1.453180   -0.000029
C       -1.448515    2.550019   -0.000017
H       -2.083859    2.469944   -0.886502
H       -2.084072    2.469742    0.886297
H       -0.946938    3.523113    0.000153
C        1.738648    0.646180    0.000033
C        3.101545    0.524348    0.000073
O        1.169804   -0.621438   -0.000041
C        3.394408   -0.874414    0.000040
H        3.814737    1.337366    0.000124
C        2.202272   -1.529886   -0.000029
H        4.373132   -1.332645    0.000065
H        1.916696   -2.570501   -0.000077
Ni      -0.914077   -0.398469   -0.000086
H       -1.360541   -2.092095   -0.000080
C       -2.510414   -1.894253    0.000086
C       -2.784345   -0.426476    0.000143
H       -2.826142   -2.421724    0.902994
H       -2.826385   -2.421715   -0.902742
H       -3.208333   -0.003153    0.911390
H       -3.208567   -0.003106   -0.910973

25
Ni-O-c_135, G=-915.818671 a.u.
C        1.518235    0.853980   -0.000015
C        2.889970    1.124809    0.000001
C        3.802640    0.069015    0.000011
C        3.321350   -1.236676    0.000014
C        1.939708   -1.439006    0.000002
N        1.050886   -0.434502   -0.000018
H        4.869749    0.267998    0.000022
H        3.231357    2.154556    0.000007
H        3.989862   -2.090342    0.000028
H        1.533049   -2.444975    0.000007
C        0.520882    1.919318   -0.000014
H        0.858795    2.951900   -0.000004
C       -2.281119    2.815772    0.000021
H       -2.918045    2.750364   -0.887775
H       -2.918069    2.750321    0.887797
H       -1.752996    3.772981    0.000052
P       -1.080452    1.432376    0.000004
Ni      -0.949150   -0.706342   -0.000014
H       -0.984352   -2.499823    0.000009
C       -2.143834   -2.575330    0.000027
C       -2.770938   -1.216465   -0.000006
H       -2.333359   -3.161606    0.902067
H       -2.333376   -3.161658   -0.901976
H       -3.298615   -0.924369    0.908391
H       -3.298573   -0.924394   -0.908436

21
Ni-O-c_136, G=-932.772917 a.u.
C       -1.467307    0.715155   -0.000022
C       -2.861798    0.620594   -0.000111
C       -3.465798   -0.639587   -0.000091
C       -2.648848   -1.763299    0.000019
C       -1.256175   -1.599523    0.000105
N       -0.668290   -0.397761    0.000080
H       -4.546885   -0.733593   -0.000157
H       -3.458608    1.526873   -0.000197
H       -3.063668   -2.765509    0.000046
H       -0.601130   -2.461060    0.000198
C       -0.807547    2.007035   -0.000032
H       -1.444348    2.891019   -0.000077
S        0.824013    2.193852    0.000031
Ni       1.237542   -0.093007    0.000076
H        2.938931    0.114875   -0.000147
C        3.201797   -1.036800   -0.000235
C        1.963238   -1.849869   -0.000004
H        3.809921   -1.110169    0.904079
H        3.809568   -1.110179   -0.904785
H        1.726869   -2.393776    0.915312
H        1.726608   -2.393830   -0.915222

19
Ni-O-c_137, G=-571.327523 a.u.
C       -1.656304    0.585887    0.000000
C       -2.973758    0.072649    0.000011
C       -2.849364   -1.314700    0.000004
C       -1.462302   -1.603424   -0.000010
N       -0.749917   -0.471403   -0.000012
H       -3.888264    0.652069    0.000021
H       -3.648596   -2.044404    0.000008
H       -0.977758   -2.571631   -0.000018
C       -1.066688    1.860606   -0.000004
H       -1.679992    2.770574   -0.000009
O        0.195565    1.985118   -0.000016
Ni       1.006728    0.164792    0.000010
H        2.660980    0.763657    0.000024
C        3.148989   -0.291652    0.000001
C        2.099495   -1.364597   -0.000008
H        3.770416   -0.252580    0.898603
H        3.770403   -0.252571   -0.898610
H        2.024465   -1.964531    0.908045
H        2.024447   -1.964503   -0.908079

19
Ni-O-c_138, G=-894.301751 a.u.
C        1.741630    0.395997    0.000046
C        3.025214   -0.226534   -0.000021
C        2.802943   -1.592355   -0.000028
C        1.390785   -1.771774    0.000039
N        0.759294   -0.597548    0.000098
H        3.976517    0.289988   -0.000055
H        3.541664   -2.382941   -0.000077
H        0.838976   -2.703151    0.000089
C        1.351315    1.725590    0.000023
H        2.114524    2.502162    0.000017
S       -0.278495    2.196227    0.000018
Ni      -1.025986   -0.021871   -0.000074
H       -2.689219    0.437960   -0.000050
C       -3.107119   -0.660855    0.000085
C       -1.994279   -1.653778    0.000001
H       -3.727259   -0.654979   -0.899917
H       -3.727016   -0.654910    0.900253
H       -1.861381   -2.238134   -0.910945
H       -1.861260   -2.238148    0.910918

19
Ni-O-c_139, G=-591.531031 a.u.
C       -1.714798    0.608797   -0.000111
C       -2.989345    0.102151   -0.000245
C       -2.876706   -1.318352   -0.000164
C       -1.545591   -1.614873    0.000023
O       -0.809874   -0.458701   -0.000000
H       -3.902972    0.681844   -0.000347
H       -3.686400   -2.034374   -0.000212
H       -0.981234   -2.534738    0.000146
C       -1.064892    1.883124   -0.000015
H       -1.666335    2.798707   -0.000128
O        0.179288    1.948198    0.000028
Ni       1.069836    0.171279    0.000318
H        2.662376    0.765067   -0.000885
C        3.186239   -0.296526   -0.000837
C        2.167150   -1.370358    0.000313
H        3.792789   -0.221849    0.904503
H        3.791383   -0.222998   -0.907211
H        2.054085   -1.953233    0.915576
H        2.053265   -1.953985   -0.914368

19
Ni-O-c_140, G=-914.511103 a.u.
C        1.875526   -1.693833   -0.000006
C        3.176821   -1.274022   -0.000005
C        3.146386    0.142976   -0.000012
C        1.818397    0.529565   -0.000006
O        1.027913   -0.622100   -0.000002
H        1.409438   -2.667969   -0.000018
H        4.050628   -1.910180   -0.000006
H        3.995142    0.813918   -0.000031
C        1.139736    1.759179    0.000003
H        1.743471    2.665230    0.000015
S       -0.521460    1.908256   -0.000005
Ni      -1.038886   -0.227791    0.000027
H       -1.697399   -1.895080    0.000068
C       -2.808202   -1.555934   -0.000017
C       -2.908158   -0.063414   -0.000042
H       -3.192639   -2.035375    0.903186
H       -3.192536   -2.035382   -0.903258
H       -3.275149    0.410288    0.910941
H       -3.275108    0.410294   -0.911038

30
Ni-O-c_141, G=-761.538269 a.u.
C        2.232969    1.018866   -0.000007
C        1.112610   -1.217307    0.000004
C        2.381556   -1.800888    0.000001
C        3.540954   -0.984326   -0.000005
C        3.509121    0.396525   -0.000009
C        1.701843    2.296908   -0.000009
C       -0.067947    0.872178   -0.000005
H        2.475474   -2.879517    0.000004
H        4.508267   -1.481456   -0.000007
H        4.411523    0.995977   -0.000012
H        2.183614    3.261488   -0.000013
N        0.315779    2.169291   -0.000009
N        1.111014    0.185262   -0.000004
C       -0.594802    3.304207    0.000028
H       -0.431025    3.917840    0.891663
H       -0.430805    3.918060   -0.891413
H       -1.614643    2.924848   -0.000144
N       -0.125375   -1.718311    0.000015
C       -0.246025   -3.164651    0.000021
H       -1.303298   -3.444121    0.000065
H        0.219781   -3.622903   -0.887733
H        0.219854   -3.622899    0.887738
Ni      -1.507156   -0.320130   -0.000005
H       -2.892365   -1.453593   -0.000030
C       -3.698476   -0.625066   -0.000029
C       -3.071693    0.746574    0.000014
H       -4.277142   -0.863101    0.896890
H       -4.277105   -0.863051   -0.896984
H       -3.251169    1.332102    0.904411
H       -3.251179    1.332164   -0.904340

34
Ni-O-c_142, G=-801.209399 a.u.
C        2.254390    1.130631    0.003469
C        1.200152   -1.087825    0.000979
C        2.428115   -1.668783    0.008561
C        3.613118   -0.852446    0.013337
C        3.537954    0.512445    0.010380
C        1.736458    2.406503   -0.004711
C       -0.046759    0.998223   -0.012360
H        2.520342   -2.748990    0.011208
H        4.580228   -1.343290    0.019380
H        4.427815    1.131788    0.013950
H        2.230974    3.364984   -0.006173
N        0.357329    2.290841   -0.016112
N        1.125825    0.292810   -0.001358
C       -0.538090    3.449531    0.007277
H       -0.598157    3.855139    1.021016
H       -0.152033    4.214387   -0.669641
H       -1.525734    3.136328   -0.322377
N       -0.106023   -1.720819   -0.005027
C       -0.287380   -2.547368   -1.237577
H        0.428731   -3.376990   -1.270313
H       -1.300459   -2.956350   -1.239985
H       -0.151680   -1.917260   -2.118787
C       -0.293214   -2.560744    1.217275
H       -1.305702   -2.971069    1.209352
H        0.423422   -3.390072    1.245369
H       -0.163303   -1.940088    2.106040
Ni      -1.515948   -0.152131   -0.004636
H       -2.951918   -1.226336    0.015781
C       -3.717046   -0.357181    0.026187
C       -3.017745    0.973500    0.001360
H       -4.283978   -0.555945    0.938703
H       -4.320165   -0.570241   -0.859616
H       -3.122614    1.580612    0.901230
H       -3.148858    1.554323   -0.912894

26
Ni-O-c_143, G=-742.150298 a.u.
C        2.206894    0.822470    0.000031
C        1.071997   -1.416093   -0.000048
C        2.327025   -2.007543   -0.000013
C        3.495172   -1.196347    0.000039
C        3.475684    0.183633    0.000063
C        1.674725    2.100663    0.000052
C       -0.095122    0.675532   -0.000052
H        2.395841   -3.088516   -0.000023
H        4.458598   -1.700455    0.000063
H        4.385690    0.771741    0.000108
H        2.154031    3.066518    0.000095
N        0.287625    1.971178    0.000005
N        1.084852   -0.011923   -0.000032
C       -0.629928    3.101400   -0.000033
H       -0.470258    3.715685    0.891636
H       -0.470397    3.715523   -0.891841
H       -1.647816    2.714928    0.000078
O       -0.106955   -1.930990   -0.000101
Ni      -1.499676   -0.550724   -0.000014
H       -2.848771   -1.773853   -0.000138
C       -3.680583   -0.981811    0.000196
C       -3.110611    0.419556   -0.000081
H       -4.251951   -1.236963    0.897003
H       -4.252625   -1.237065   -0.896155
H       -3.312276    0.998713    0.903884
H       -3.312363    0.998385   -0.904240

34
Ni-O-c_144, G=-1087.842982 a.u.
C        2.137797    1.522619    0.000011
C        1.440367   -0.831203    0.000016
C        2.752289   -1.199635    0.000037
C        3.799851   -0.217135    0.000048
C        3.502448    1.116510    0.000033
C        1.452156    2.715226   -0.000017
C       -0.123603    1.072716   -0.000022
H        3.011459   -2.253329    0.000043
H        4.832853   -0.547702    0.000066
H        4.278170    1.874436    0.000040
H        1.813875    3.731136   -0.000024
N        0.106699    2.413034   -0.000038
N        1.141016    0.531106    0.000006
C       -0.931329    3.447040   -0.000023
H       -1.551311    3.352752    0.892261
H       -0.446326    4.423503   -0.000478
H       -1.551861    3.352198   -0.891858
C        0.098035   -2.971265   -1.454392
H        1.015765   -3.564262   -1.391992
H       -0.759206   -3.651376   -1.489960
H        0.110607   -2.383271   -2.376314
C        0.097997   -2.971356    1.454292
H       -0.759247   -3.651466    1.489798
H        1.015726   -3.564355    1.391877
H        0.110551   -2.383420    2.376251
P       -0.086208   -1.851359   -0.000017
Ni      -1.593279   -0.121244    0.000006
H       -2.996703   -1.159201    0.000041
C       -3.774101   -0.280131    0.000054
C       -3.094658    1.047420    0.000026
H       -4.350438   -0.500843    0.901410
H       -4.350492   -0.500830   -0.901270
H       -3.197970    1.638732    0.909165
H       -3.198019    1.638694   -0.909132

26
Ni-O-c_145, G=-1065.126756 a.u.
C        2.194887    1.044602    0.005102
C        1.331536   -1.278969   -0.001985
C        2.637531   -1.717220    0.006712
C        3.723984   -0.796835    0.013955
C        3.530037    0.563220    0.013162
C        1.564718    2.271167   -0.003008
C       -0.086955    0.704360   -0.019278
H        2.824933   -2.784444    0.009423
H        4.736180   -1.191678    0.021018
H        4.355624    1.265730    0.019566
H        1.969693    3.270498   -0.002842
N        0.201138    2.030555   -0.021591
N        1.148452    0.106016   -0.004313
C       -0.790677    3.097994    0.011840
H       -1.058609    3.340990    1.044907
H       -0.373568    3.984848   -0.470848
H       -1.680165    2.774633   -0.524135
S       -0.122055   -2.229221   -0.007110
Ni      -1.561582   -0.440946   -0.010877
H       -2.952295   -1.536155    0.019251
C       -3.742987   -0.686328    0.037126
C       -3.100901    0.672474    0.000464
H       -4.292684   -0.906670    0.955953
H       -4.350223   -0.927540   -0.839439
H       -3.236454    1.279939    0.896752
H       -3.279418    1.241104   -0.914506

30
Ni-O-c_146, G=-1104.779109 a.u.
C       -2.179635    1.252859    0.036206
C       -1.392089   -1.048446   -0.232332
C       -2.681070   -1.473134   -0.335738
C       -3.765411   -0.537960   -0.230041
C       -3.524572    0.795288   -0.047582
C       -1.540066    2.461316    0.193783
C        0.097285    0.891955    0.029303
H       -2.884705   -2.525347   -0.500610
H       -4.782818   -0.905785   -0.304589
H       -4.332211    1.514903    0.028916
H       -1.941878    3.455810    0.306176
N       -0.183881    2.211767    0.186133
N       -1.140329    0.306914   -0.056460
C        0.821161    3.270483    0.317539
H        1.401031    3.350600   -0.603553
H        0.308765    4.214323    0.505152
H        1.484882    3.048072    1.153597
S        0.071582   -2.062422   -0.347811
C        0.082546   -2.890861    1.301059
H       -0.784683   -3.548522    1.376418
H        0.995688   -3.490321    1.333207
H        0.086379   -2.155032    2.106106
Ni       1.575125   -0.259496   -0.143573
H        3.008913   -1.294824   -0.318087
C        3.764230   -0.413737   -0.254822
C        3.059537    0.895798   -0.073195
H        4.303103   -0.512581   -1.199860
H        4.391292   -0.712433    0.588423
H        3.116491    1.590715   -0.910920
H        3.198906    1.382948    0.891857

25
Ni-O-c_147, G=-1109.652263 a.u.
C        3.606853   -1.242861    0.000068
C        2.309693   -1.762126    0.000036
C        1.113238   -1.049782   -0.000007
C        4.048856    0.086061    0.000074
C        0.894466    0.325255   -0.000034
C        3.293930    1.257435    0.000047
C        1.902347    1.392619    0.000001
H        4.392292   -1.994427    0.000097
H        2.223398   -2.844355    0.000047
H        5.127040    0.219624    0.000106
H        3.854740    2.189613    0.000063
C       -0.175915    2.242169   -0.000080
H       -1.037099    2.895825   -0.000119
C        1.162231    2.595973   -0.000025
H        1.566290    3.598869   -0.000013
N       -0.345747    0.883887   -0.000088
Cl      -0.365486   -2.037200   -0.000024
Ni      -1.892521   -0.187535   -0.000104
H       -3.351378   -1.129305   -0.000128
C       -4.069677   -0.205828    0.000165
C       -3.289084    1.063734    0.000223
H       -4.656324   -0.386695    0.903564
H       -4.656633   -0.386401   -0.903093
H       -3.309814    1.658635    0.913669
H       -3.310049    1.658874   -0.913063

25
Ni-O-c_148, G=-1109.686368 a.u.
C        2.279910   -1.989368    0.000044
C        1.107239   -1.272960    0.000018
C        1.076438    0.141985   -0.000017
C        2.333892    0.824335    0.000017
C        3.540647    0.076826    0.000043
C        3.514389   -1.298812    0.000047
H        2.257798   -3.074003    0.000067
C        2.315683    2.240705    0.000037
H        4.485235    0.612087    0.000062
H        4.437275   -1.869021    0.000063
C        1.112386    2.908373    0.000019
C       -0.081376    2.165879   -0.000048
H        3.256456    2.783776    0.000070
H        1.061270    3.991276    0.000040
H       -1.036211    2.675071   -0.000088
N       -0.117418    0.832254   -0.000070
Cl      -0.435196   -2.141379    0.000059
Ni      -1.743315   -0.182790   -0.000212
H       -3.236775   -1.067001   -0.000349
C       -3.924263   -0.119720    0.000232
C       -3.100528    1.119390    0.000279
H       -4.515134   -0.282578    0.904354
H       -4.515771   -0.282038   -0.903575
H       -3.103616    1.714068    0.914607
H       -3.103959    1.714345   -0.913868

25
Ni-O-c_149, G=-749.289517 a.u.
C        3.445755   -1.464098    0.000098
C        2.126311   -1.922499   -0.000014
C        0.990682   -1.130286   -0.000121
C        3.949694   -0.153635    0.000182
C        0.842458    0.247115   -0.000157
C        3.263734    1.060642    0.000181
C        1.879364    1.272405    0.000050
H        4.197959   -2.248580    0.000147
H        1.956233   -2.995113   -0.000016
H        5.033425   -0.077605    0.000282
H        3.878879    1.957849    0.000300
C       -0.179048    2.182876   -0.000113
H       -1.021666    2.861019   -0.000162
C        1.172466    2.496952    0.000069
H        1.602757    3.488832    0.000193
N       -0.385329    0.830971   -0.000285
F       -0.214067   -1.800288   -0.000194
Ni      -1.863929   -0.319311   -0.000103
H       -3.228274   -1.421395    0.000601
C       -4.029415   -0.579015    0.000550
C       -3.376840    0.767246   -0.000031
H       -4.598881   -0.810858    0.903343
H       -4.599345   -0.811395   -0.901815
H       -3.458910    1.359045    0.912195
H       -3.459238    1.358487   -0.912595

25
Ni-O-c_150, G=-749.322590 a.u.
C        2.066527   -2.161929    0.000049
C        0.960709   -1.361532    0.000120
C        1.011089    0.043696    0.000085
C        2.294092    0.663399    0.000046
C        3.452214   -0.159727   -0.000031
C        3.338683   -1.533554   -0.000046
H        1.965746   -3.241864    0.000081
C        2.320061    2.080986    0.000063
H        4.430370    0.311030   -0.000080
H        4.227910   -2.154822   -0.000112
C        1.136021    2.787155    0.000091
C       -0.089298    2.092073    0.000006
H        3.275340    2.598048    0.000045
H        1.125407    3.871286    0.000103
H       -1.030038    2.629483   -0.000082
N       -0.161170    0.762653   -0.000004
F       -0.310457   -1.910351    0.000247
Ni      -1.716490   -0.329685   -0.000330
H       -3.137104   -1.353675   -0.000464
C       -3.894842   -0.470269    0.000397
C       -3.173007    0.838142    0.000173
H       -4.473773   -0.675184    0.903699
H       -4.475047   -0.674788   -0.902184
H       -3.228841    1.432851    0.913053
H       -3.229431    1.432770   -0.912730

27
Ni-O-c_151, G=-705.376516 a.u.
C        2.003651    1.954607    0.000125
C        0.842875    1.066270   -0.000042
C        3.252895    1.410205    0.000211
C        1.147448   -0.348819   -0.000055
C        2.470177   -0.907168    0.000022
C        3.516198   -0.029413    0.000143
C        2.244734   -2.346425   -0.000046
H        2.996069   -3.123662   -0.000017
C        0.889896   -2.515475   -0.000157
H        4.113854    2.071536    0.000354
H        4.550695   -0.362127    0.000208
H        0.321240   -3.434877   -0.000241
N        0.212689   -1.270318   -0.000182
H        1.880636    3.030512    0.000239
C       -0.956941    2.697144   -0.000206
H       -1.590488    2.828406   -0.883184
H       -1.590133    2.828635    0.883003
H       -0.174397    3.458029   -0.000507
N       -0.437038    1.337669   -0.000158
Ni      -1.521750   -0.265415   -0.000054
H       -2.566659   -1.652042    0.000231
C       -3.567496   -1.036818    0.000368
C       -3.279752    0.422965    0.000090
H       -4.051413   -1.415292    0.903600
H       -4.051804   -1.415522   -0.902559
H       -3.520028    0.972232    0.911171
H       -3.520235    0.971892   -0.911142

29
Ni-O-c_152, G=-744.311936 a.u.
C       -3.334417    1.433732    0.000041
C       -2.012046    1.819863    0.000017
C       -0.825756    1.009169   -0.000018
C       -3.956330    0.154705    0.000044
C       -0.894050   -0.428843   -0.000018
C       -3.356201   -1.084296    0.000028
C       -1.971780   -1.364639    0.000004
H       -4.039395    2.264582    0.000063
H       -5.043679    0.168938    0.000064
H       -4.016844   -1.950352    0.000037
C        0.014812   -2.437298   -0.000034
H        0.820108   -3.159358   -0.000048
C       -1.349970   -2.651573   -0.000007
H       -1.858597   -3.606941    0.000003
N        0.287272   -1.094076   -0.000043
N        0.416266    1.491214   -0.000046
C        0.636796    2.928711   -0.000046
H        0.210451    3.419466   -0.888460
H        0.210661    3.419429    0.888490
H        1.711560    3.126627   -0.000171
H       -1.845232    2.892257    0.000027
Ni       1.758319    0.052095   -0.000028
H        3.163381    1.073760    0.000077
C        3.940223    0.197997    0.000135
C        3.241534   -1.124964    0.000012
H        4.522335    0.419461    0.898881
H        4.522535    0.419529   -0.898468
H        3.344001   -1.720766    0.908080
H        3.344118   -1.720651   -0.908120

29
Ni-O-c_153, G=-744.329485 a.u.
C       -1.912177    2.109126    0.000003
C       -0.792408    1.252845   -0.000009
C       -1.074123   -0.164122   -0.000006
C       -2.404076   -0.678945    0.000000
C       -3.489844    0.231238    0.000004
C       -3.219409    1.589928    0.000007
H       -1.769932    3.184078    0.000012
C       -2.536427   -2.089764    0.000005
H       -4.508522   -0.144253    0.000008
H       -4.050008    2.292684    0.000014
C       -1.416471   -2.896732    0.000005
C       -0.139616   -2.306838   -0.000001
H       -3.531819   -2.527758    0.000010
H       -1.501071   -3.978721    0.000009
H        0.762766   -2.905702   -0.000003
N        0.018567   -0.984129   -0.000007
N        0.514921    1.583066   -0.000020
C        0.854288    2.990696    0.000005
H        0.463273    3.518180    0.887004
H        1.941886    3.109820   -0.000137
H        0.463037    3.518264   -0.886841
Ni       1.635054    0.014958   -0.000006
H        3.123506    0.888977    0.000010
C        3.817477   -0.056349    0.000027
C        3.002792   -1.309362   -0.000007
H        4.416186    0.113779    0.898936
H        4.416245    0.113803   -0.898838
H        3.059227   -1.912448    0.908255
H        3.059247   -1.912411   -0.908293

33
Ni-O-c_154, G=-783.969889 a.u.
C        3.419094   -1.343943   -0.000082
C        2.070481   -1.709327   -0.000070
C        0.940056   -0.886460    0.000005
C        4.020910   -0.077624   -0.000018
C        0.941261    0.506695    0.000027
C        3.416604    1.177546    0.000043
C        2.048996    1.467651    0.000049
H        4.113968   -2.180359   -0.000137
H        1.885574   -2.779530   -0.000130
H        5.107490   -0.078755   -0.000029
H        4.085107    2.035905    0.000066
N       -0.235167    1.189116   -0.000002
C        0.060499    2.519140   -0.000013
H       -0.733356    3.253909   -0.000069
N       -0.408407   -1.483535    0.000026
C       -0.623217   -2.308664   -1.226501
H       -0.466346   -1.688823   -2.111756
H        0.052786   -3.171488   -1.263867
H       -1.652517   -2.674867   -1.223344
C       -0.623551   -2.307927    1.227001
H       -0.466676   -1.687616    2.111924
H       -1.652931   -2.673907    1.223900
H        0.052271   -3.170859    1.264954
C        1.432557    2.737657    0.000034
H        1.932673    3.696368    0.000034
Ni      -1.753444    0.108948   -0.000150
H       -3.203399   -0.836567   -0.000161
C       -3.936894    0.081267   -0.000014
C       -3.164532    1.356506   -0.000027
H       -4.524307   -0.108676    0.901274
H       -4.524508   -0.108585   -0.901192
H       -3.208922    1.954565    0.910659
H       -3.209046    1.954567   -0.910708

33
Ni-O-c_155, G=-784.008474 a.u.
C        1.933656   -2.037526   -0.000029
C        0.875070   -1.152433    0.000004
C        1.129707    0.240897    0.000005
C        2.470974    0.723869   -0.000005
C        3.535018   -0.214498   -0.000030
C        3.268040   -1.565539   -0.000047
H        1.755300   -3.108455   -0.000043
C        2.662619    2.128708    0.000010
H        4.558505    0.148399   -0.000040
H        4.082060   -2.283088   -0.000072
C        1.570125    2.967288    0.000028
C        0.274878    2.412739    0.000026
H        3.672393    2.529413    0.000005
H        1.682803    4.045662    0.000041
H       -0.600118    3.050997    0.000032
N        0.055250    1.100996    0.000012
N       -0.530758   -1.566606    0.000025
C       -0.851518   -2.359582   -1.224384
H       -0.278804   -3.294141   -1.257838
H       -1.916858   -2.603211   -1.220935
H       -0.619951   -1.766327   -2.111403
C       -0.851515   -2.359519    1.224480
H       -1.916858   -2.603134    1.221058
H       -0.278815   -3.294083    1.257976
H       -0.619928   -1.766223    2.111467
Ni      -1.600524    0.185293   -0.000001
H       -3.149697   -0.586216   -0.000027
C       -3.777223    0.406837   -0.000047
C       -2.867384    1.586292   -0.000048
H       -4.381556    0.282397    0.901502
H       -4.381527    0.282372   -0.901612
H       -2.849217    2.185769    0.911234
H       -2.849186    2.185741   -0.911349

23
Ni-O-c_156, G=-685.952729 a.u.
C       -1.965628   -2.063616   -0.000021
C       -0.794167   -1.185951    0.000045
C       -3.200578   -1.489361   -0.000074
C       -1.069550    0.228176    0.000028
C       -2.365935    0.821448   -0.000030
C       -3.431997   -0.032513   -0.000083
C       -2.086882    2.258216   -0.000017
H       -2.808571    3.063746   -0.000045
C       -0.723010    2.380616    0.000041
H       -4.080901   -2.124877   -0.000114
H       -4.460154    0.319454   -0.000132
H       -0.123274    3.279788    0.000068
N       -0.095071    1.114507    0.000062
H       -1.824458   -3.138865   -0.000016
O        0.410693   -1.543875    0.000117
Ni       1.595330    0.003761    0.000064
H        2.793559    1.240460   -0.000084
C        3.720674    0.503036   -0.000170
C        3.249491   -0.899929   -0.000084
H        4.240872    0.824188    0.905092
H        4.240673    0.824162   -0.905555
H        3.369335   -1.482298    0.913754
H        3.369141   -1.482339   -0.913923

25
Ni-O-c_157, G=-724.921627 a.u.
C        3.272802   -1.592068   -0.000012
C        1.949410   -1.977590    0.000024
C        0.779907   -1.153400    0.000026
C        3.885765   -0.308689   -0.000044
C        0.840450    0.272369    0.000033
C        3.291682    0.935972   -0.000037
C        1.909118    1.222951   -0.000000
H        3.982024   -2.418702   -0.000013
H        1.735126   -3.043403    0.000052
H        4.973213   -0.320532   -0.000073
H        3.959006    1.796623   -0.000059
C       -0.097443    2.260107    0.000078
H       -0.908932    2.975763    0.000089
C        1.269398    2.495717    0.000035
H        1.759476    3.460666    0.000035
O       -0.392980   -1.684041    0.000078
N       -0.356337    0.919743    0.000087
Ni      -1.773943   -0.297003   -0.000077
H       -3.096945   -1.448839   -0.000330
C       -3.935342   -0.642215    0.000139
C       -3.347920    0.738615   -0.000108
H       -4.499653   -0.905431    0.898808
H       -4.500430   -0.905419   -0.898052
H       -3.500566    1.324527    0.907626
H       -3.500662    1.324345   -0.907947

25
Ni-O-c_158, G=-724.940758 a.u.
C        1.901473   -2.217792   -0.000033
C        0.769260   -1.393647   -0.000007
C        1.007876    0.024159   -0.000006
C        2.317162    0.586987    0.000006
C        3.425576   -0.294004   -0.000015
C        3.196117   -1.661011   -0.000036
H        1.762484   -3.294500   -0.000044
C        2.394732    2.002631    0.000039
H        4.434275    0.108045   -0.000015
H        4.047624   -2.337700   -0.000052
C        1.242304    2.762506    0.000059
C       -0.014473    2.123853    0.000043
H        3.370741    2.482259    0.000053
H        1.283834    3.846871    0.000084
H       -0.938958    2.689409    0.000040
N       -0.122455    0.799387    0.000022
O       -0.471119   -1.805272    0.000002
Ni      -1.656370   -0.309639    0.000005
H       -3.066243   -1.346938    0.000074
C       -3.840238   -0.477571    0.000230
C       -3.150753    0.854800   -0.000323
H       -4.422497   -0.698368    0.898858
H       -4.423137   -0.698664   -0.897918
H       -3.268892    1.450595    0.907069
H       -3.268968    1.449873   -0.908182

29
Ni-O-c_159, G=-764.556260 a.u.
C       -3.423520    1.338718    0.000036
C       -2.093847    1.767163    0.000012
C       -0.941820    0.977682   -0.000015
C       -3.979309    0.051481    0.000049
C       -0.881898   -0.422845   -0.000025
C       -3.327042   -1.177793    0.000039
C       -1.947897   -1.413815    0.000009
H       -4.149628    2.148033    0.000052
H       -5.064953    0.013707    0.000072
H       -3.960316   -2.062358    0.000057
O        0.319697    1.535870   -0.000022
N        0.319572   -1.054374   -0.000063
C        0.074707   -2.400463   -0.000050
H        0.896334   -3.103557   -0.000076
C       -1.283882   -2.665606   -0.000005
H       -1.752462   -3.639991    0.000010
C        0.489390    2.974493   -0.000029
H        0.046923    3.405142    0.901510
H        1.565174    3.140052   -0.000036
H        0.046909    3.405135   -0.901565
H       -1.956303    2.841927    0.000017
Ni       1.814302    0.063902   -0.000043
H        3.231945    1.079765    0.000046
C        3.994978    0.195466    0.000119
C        3.269175   -1.110379    0.000069
H        4.575315    0.401765    0.902218
H        4.575460    0.401765   -0.901887
H        3.328116   -1.705784    0.911572
H        3.328231   -1.705797   -0.911418

29
Ni-O-c_160, G=-764.540698 a.u.
C        3.541033   -0.734617   -0.000031
C        2.190175   -1.197288   -0.000008
C        1.029279   -0.438066    0.000012
C        3.943166    0.570100   -0.000035
C        0.702838    0.962114    0.000014
C        3.131360    1.750643   -0.000019
C        1.773046    1.934416    0.000000
H        4.308766   -1.503509   -0.000046
H        5.014568    0.749543   -0.000052
H        3.704226    2.675245   -0.000025
O       -0.057354   -1.284963    0.000031
N       -0.584193    1.276454    0.000030
H        1.450010    2.968514    0.000007
C       -0.983489    2.686572    0.000018
H       -2.068336    2.752419    0.000049
H       -0.610982    3.205862    0.891787
H       -0.611033    3.205831   -0.891790
C        0.414636   -2.585552    0.000019
C        1.764150   -2.578958   -0.000003
H        2.410004   -3.445878   -0.000016
H       -0.338908   -3.357489    0.000030
Ni      -1.797606   -0.181767    0.000037
H       -2.931957   -1.515897    0.000050
C       -3.884984   -0.843771   -0.000076
C       -3.496179    0.598377   -0.000071
H       -4.398267   -1.183762    0.902260
H       -4.398084   -1.183798   -0.902503
H       -3.699576    1.161552    0.911548
H       -3.699465    1.161544   -0.911718

29
Ni-O-c_161, G=-764.591201 a.u.
C       -2.003725    2.048041    0.000043
C       -0.906590    1.217740    0.000056
C       -1.063043   -0.192803    0.000029
C       -2.372132   -0.751411    0.000024
C       -3.493078    0.120563    0.000024
C       -3.304869    1.483008    0.000023
H       -1.895046    3.125962    0.000055
C       -2.471798   -2.165231    0.000002
H       -4.492524   -0.302743    0.000015
H       -4.159759    2.151222    0.000014
C       -1.328078   -2.934162   -0.000029
C       -0.070419   -2.301998   -0.000047
H       -3.453749   -2.629787    0.000001
H       -1.374262   -4.017422   -0.000054
H        0.842467   -2.884793   -0.000089
N        0.065423   -0.977620   -0.000015
C        0.692190    3.052363   -0.000156
H        0.275714    3.512251    0.899941
H        1.776743    3.146962   -0.000219
H        0.275628    3.511897   -0.900397
O        0.414529    1.634127    0.000142
Ni       1.673160    0.032423   -0.000056
H        3.170352    0.922596    0.000084
C        3.859997   -0.020807    0.000162
C        3.030221   -1.261008   -0.000007
H        4.454037    0.139483    0.902704
H        4.454343    0.139620   -0.902155
H        3.045578   -1.859335    0.912026
H        3.045739   -1.859192   -0.912133

27
Ni-O-c_162, G=-991.982701 a.u.
C        2.367634    1.747411   -0.000045
C        1.127599    1.012120   -0.000011
C        3.558725    1.069166   -0.000066
C        1.227522   -0.427498    0.000003
C        2.485096   -1.126901   -0.000015
C        3.634814   -0.374629   -0.000050
C        2.124910   -2.528119    0.000022
H        2.796681   -3.374942    0.000025
C        0.756684   -2.564501    0.000060
H        4.489005    1.628209   -0.000095
H        4.616263   -0.841528   -0.000061
H        0.107038   -3.429146    0.000097
N        0.200158   -1.272958    0.000048
H        2.357871    2.832134   -0.000060
C       -0.802153    3.289980    0.000019
H        0.140550    3.842607    0.000132
H       -1.384285    3.564335   -0.886751
H       -1.384510    3.564298    0.886644
P       -0.510582    1.484979    0.000038
Ni      -1.583113   -0.400662    0.000050
H       -2.593985   -1.876911   -0.000070
C       -3.604394   -1.297650   -0.000194
C       -3.387788    0.181070   -0.000004
H       -4.082462   -1.684956    0.902444
H       -4.082168   -1.684783   -0.903060
H       -3.663570    0.716145    0.909374
H       -3.663540    0.716390   -0.909244

33
Ni-O-c_163, G=-1070.604040 a.u.
C        3.623683    1.074814    0.000088
C        2.299171    1.521367   -0.000010
C        1.111204    0.779732   -0.000073
C        4.133803   -0.230068    0.000144
C        1.002857   -0.613529   -0.000071
C        3.439829   -1.437769    0.000108
C        2.056346   -1.640822    0.000009
H        4.373115    1.863062    0.000130
H        2.187416    2.603163   -0.000036
H        5.217656   -0.309217    0.000222
H        4.047385   -2.340481    0.000157
N       -0.215089   -1.241709   -0.000166
C        0.022041   -2.585402   -0.000164
H       -0.804210   -3.282569   -0.000244
C       -0.494810    2.753919    1.453915
H       -0.414694    2.172073    2.376554
H        0.341753    3.457461    1.397116
H       -1.428823    3.324249    1.487932
C       -0.494575    2.754888   -1.453398
H       -0.414350    2.173671   -2.376423
H       -1.428560    3.325280   -1.487156
H        0.342008    3.458357   -1.395995
C        1.378309   -2.876422   -0.000050
H        1.827457   -3.860103   -0.000028
P       -0.547580    1.618768   -0.000129
Ni      -1.833184   -0.263018   -0.000231
H       -3.344040    0.506967    0.000096
C       -3.990402   -0.495062    0.000343
C       -3.109876   -1.683013    0.000143
H       -4.587584   -0.351584   -0.902856
H       -4.587038   -0.351633    0.903909
H       -3.072458   -2.274798   -0.914195
H       -3.072023   -2.274754    0.914490

33
Ni-O-c_164, G=-1070.639767 a.u.
C       -2.129756    1.920905   -0.000162
C       -1.028478    1.081610   -0.000058
C       -1.222911   -0.329535   -0.000009
C       -2.553940   -0.851705   -0.000046
C       -3.652185    0.047679   -0.000163
C       -3.446499    1.408492   -0.000225
H       -1.989630    2.998674   -0.000193
C       -2.729546   -2.257111    0.000043
H       -4.658980   -0.360139   -0.000199
H       -4.289529    2.091881   -0.000314
C       -1.625942   -3.076861    0.000164
C       -0.344360   -2.496068    0.000172
H       -3.734759   -2.669398    0.000018
H       -1.715934   -4.157351    0.000245
H        0.532139   -3.129551    0.000255
N       -0.127619   -1.180420    0.000078
C        0.867199    2.775703    1.454541
H        0.696894    2.213854    2.377223
H        1.880899    3.188179    1.482413
H        0.153177    3.603848    1.402327
P        0.708442    1.652894    0.000078
C        0.867408    2.776075   -1.454072
H        0.153399    3.604223   -1.401741
H        1.881120    3.188537   -1.481699
H        0.697217    2.214469   -2.376923
Ni       1.647839   -0.413420   -0.000030
H        3.230866    0.176661   -0.000121
C        3.768080   -0.890544   -0.000223
C        2.765332   -1.973204   -0.000173
H        4.375688   -0.808562    0.903735
H        4.375529   -0.808444   -0.904276
H        2.666453   -2.557144    0.915098
H        2.666250   -2.557089   -0.915455

23
Ni-O-c_165, G=-1008.936153 a.u.
C       -2.303533   -1.863411    0.000035
C       -1.048117   -1.131126    0.000039
C       -3.484071   -1.175404    0.000030
C       -1.147127    0.287565    0.000016
C       -2.381451    1.005442    0.000004
C       -3.545362    0.281165    0.000016
C       -1.985761    2.405878   -0.000008
H       -2.636877    3.269580   -0.000017
C       -0.610160    2.410754   -0.000011
H       -4.421793   -1.721824    0.000035
H       -4.520872    0.760175    0.000013
H        0.059261    3.259610   -0.000025
N       -0.097383    1.112469    0.000003
H       -2.284069   -2.947977    0.000042
S        0.487233   -1.818588    0.000064
Ni       1.610022    0.114871   -0.000133
H        2.766059    1.471274    0.000100
C        3.716830    0.792333    0.000354
C        3.341069   -0.650157   -0.000137
H        4.228753    1.130069    0.904418
H        4.229423    1.130492   -0.903178
H        3.535771   -1.218294    0.910448
H        3.535779   -1.217591   -0.911170

25
Ni-O-c_166, G=-1047.894896 a.u.
C       -3.539797   -1.308302    0.000027
C       -2.244764   -1.795092    0.000026
C       -1.007384   -1.097162    0.000060
C       -4.034472    0.016435    0.000004
C       -0.904983    0.316849    0.000132
C       -3.316702    1.195701   -0.000027
C       -1.917522    1.351044    0.000004
H       -4.310324   -2.077629    0.000015
H       -2.146676   -2.877583   -0.000009
H       -5.117818    0.111310   -0.000015
H       -3.893481    2.119343   -0.000086
C        0.141433    2.256252    0.000064
H        0.995142    2.920039    0.000118
C       -1.204771    2.578687   -0.000043
H       -1.636256    3.570986   -0.000125
N        0.324988    0.903442    0.000211
S        0.463102   -2.016212    0.000030
Ni       1.844903   -0.186738   -0.000222
H        3.271477   -1.142324   -0.000046
C        4.017143   -0.230658    0.000304
C        3.279178    1.064391    0.000012
H        4.603006   -0.435285   -0.899470
H        4.602269   -0.435173    0.900579
H        3.343499    1.660613   -0.910854
H        3.343166    1.660774    0.910791

25
Ni-O-c_167, G=-1047.918328 a.u.
C       -2.217430   -2.025446   -0.000137
C       -1.015288   -1.321521    0.000053
C       -1.088477    0.107177    0.000032
C       -2.354707    0.776134   -0.000129
C       -3.545963    0.008980   -0.000324
C       -3.464068   -1.368345   -0.000333
H       -2.183417   -3.110719   -0.000134
C       -2.354333    2.191436   -0.000063
H       -4.505138    0.518746   -0.000449
H       -4.372962   -1.964397   -0.000478
C       -1.162209    2.879872    0.000170
C        0.043780    2.155236    0.000310
H       -3.304058    2.720890   -0.000172
H       -1.129745    3.964280    0.000249
H        0.996575    2.668517    0.000479
N        0.088409    0.824686    0.000223
S        0.546268   -2.118661    0.000250
Ni       1.709025   -0.180047    0.000303
H        3.168550   -1.063166   -0.000045
C        3.879400   -0.120569   -0.000745
C        3.094625    1.143865   -0.000497
H        4.469843   -0.306279   -0.901528
H        4.470925   -0.305868    0.899411
H        3.142330    1.741817   -0.912034
H        3.143268    1.742343    0.910647

29
Ni-O-c_168, G=-1087.541833 a.u.
C        3.593855    1.164298   -0.221781
C        2.278485    1.628179   -0.306050
C        1.087621    0.901056   -0.208212
C        4.083411   -0.136258   -0.044357
C        0.945626   -0.476227   -0.029408
C        3.371127   -1.325620    0.095271
C        1.985042   -1.507441    0.101416
H        4.354395    1.934850   -0.322843
H        2.170303    2.695308   -0.481007
H        5.165759   -0.229184   -0.019657
H        3.964476   -2.229550    0.216054
C       -0.065284   -2.413607    0.216832
H       -0.904882   -3.089294    0.304191
C        1.285191   -2.723288    0.255110
H        1.719550   -3.705229    0.383138
N       -0.277315   -1.074470    0.048715
S       -0.468217    1.807866   -0.402593
C       -0.504420    2.817834    1.136769
H       -1.445439    3.372575    1.111786
H       -0.467552    2.179307    2.020438
H        0.327294    3.524485    1.131463
Ni      -1.844406   -0.045735   -0.108097
H       -3.330692    0.809187   -0.242055
C       -4.017540   -0.145032   -0.146818
C       -3.190027   -1.367417    0.019419
H       -4.585485   -0.089484   -1.078122
H       -4.633954    0.121076    0.714788
H       -3.165503   -2.066470   -0.816597
H       -3.210751   -1.850425    0.996494

29
Ni-O-c_169, G=-1087.577834 a.u.
C       -2.204852   -1.910337   -0.374535
C       -1.055166   -1.156898   -0.232182
C       -1.134352    0.250051   -0.046219
C       -2.424334    0.862082    0.020778
C       -3.585603    0.055533   -0.108837
C       -3.479118   -1.302520   -0.304809
H       -2.129635   -2.980275   -0.544661
C       -2.489485    2.263518    0.216116
H       -4.559884    0.532608   -0.056792
H       -4.368546   -1.914387   -0.413585
C       -1.326040    2.988819    0.331724
C       -0.092175    2.319389    0.243839
H       -3.459646    2.749220    0.271961
H       -1.335415    4.062301    0.483361
H        0.832660    2.875396    0.323077
N        0.018331    1.003356    0.059089
S        0.562028   -1.925996   -0.325709
C        0.703925   -2.712355    1.335822
H       -0.049800   -3.496825    1.423834
H        1.698989   -3.161591    1.383149
H        0.585198   -1.973112    2.129324
Ni       1.690301    0.083997   -0.132673
H        3.224458   -0.670606   -0.317805
C        3.854098    0.325171   -0.262119
C        2.958846    1.492817   -0.071943
H        4.383000    0.292059   -1.217234
H        4.521545    0.107310    0.574747
H        2.858949    2.180167   -0.912544
H        2.994461    1.986639    0.899921

23
Ni-O-c_170, G=-1071.184783 a.u.
C        2.598001   -1.588135    0.000079
C        1.314851   -1.077680    0.000002
C        1.070075    0.288922   -0.000028
C        2.152877    1.218458    0.000022
C        3.465547    0.709770    0.000098
C        3.672385   -0.667032    0.000127
H        4.318322    1.383986    0.000134
H        4.685809   -1.058422    0.000187
C        0.161546    2.281950   -0.000117
H       -0.637711    3.011643   -0.000180
N       -0.135970    0.935480   -0.000121
C        1.525057    2.506269   -0.000035
H        2.013942    3.471545   -0.000026
H        2.778982   -2.657490    0.000104
Cl      -0.157807   -2.104077   -0.000058
Ni      -1.640028   -0.142508   -0.000114
H       -3.124628   -1.103750   -0.000119
C       -3.831596   -0.182658    0.000201
C       -3.040357    1.091409    0.000255
H       -4.427861   -0.352379    0.900349
H       -4.428233   -0.352097   -0.899755
H       -3.076677    1.690125    0.910508
H       -3.076961    1.690378   -0.909822

23
Ni-O-c_171, G=-710.814946 a.u.
C        2.384768   -1.812125    0.000010
C        1.155733   -1.198401   -0.000011
C        1.017372    0.177042   -0.000015
C        2.151602    1.031846    0.000007
C        3.425607    0.422362    0.000027
C        3.525551   -0.965854    0.000027
H        4.328893    1.026996    0.000042
H        4.507565   -1.430309    0.000044
C        0.219877    2.213263   -0.000022
H       -0.534471    2.989588   -0.000033
N       -0.153538    0.888074   -0.000039
C        1.597718    2.354579    0.000002
H        2.139544    3.291180    0.000012
H        2.477174   -2.892610    0.000013
F       -0.061230   -1.897731   -0.000026
Ni      -1.597200   -0.254732   -0.000015
H       -2.988324   -1.375326    0.000012
C       -3.776097   -0.530849    0.000033
C       -3.110178    0.819076    0.000048
H       -4.356362   -0.752283    0.899447
H       -4.356385   -0.752259   -0.899372
H       -3.210933    1.412440    0.909232
H       -3.210988    1.412488   -0.909098

31
Ni-O-c_172, G=-745.484553 a.u.
C       -2.092845   -1.786748    0.000030
C       -0.989376   -0.942250    0.000003
C       -1.195119    0.429868   -0.000003
C       -2.484128    1.030854    0.000013
C       -3.595538    0.164652    0.000041
C       -3.388230   -1.214341    0.000049
H       -1.984336   -2.868065    0.000035
H       -4.610253    0.556117    0.000053
H       -4.246955   -1.880685    0.000068
C       -0.834597    2.573782   -0.000035
H       -0.261541    3.494278   -0.000053
C        0.753233   -2.134970    1.218132
H        1.815690   -2.387199    1.220886
H        0.516188   -1.539176    2.101309
H        0.160236   -3.057989    1.240073
N       -0.192366    1.356505   -0.000031
N        0.436464   -1.340079   -0.000026
C        0.753171   -2.134979   -1.218195
H        1.815625   -2.387211   -1.221003
H        0.160171   -3.057995   -1.240100
H        0.516082   -1.539190   -2.101365
C       -2.215989    2.437821   -0.000007
H       -2.936486    3.245545   -0.000002
Ni       1.470105    0.380539   -0.000027
H        2.426472    1.822634   -0.000027
C        3.461872    1.272699    0.000061
C        3.278146   -0.211060    0.000060
H        3.925851    1.685703    0.899736
H        3.926008    1.685691   -0.899538
H        3.600956   -0.727236    0.906543
H        3.601075   -0.727267   -0.906360

25
Ni-O-c_173, G=-724.921627 a.u.
C        3.272802   -1.592068   -0.000012
C        1.949410   -1.977590    0.000023
C        0.779907   -1.153400    0.000026
C        3.885765   -0.308690   -0.000044
C        0.840450    0.272369    0.000033
C        3.291682    0.935972   -0.000037
C        1.909118    1.222950   -0.000000
H        3.982024   -2.418702   -0.000013
H        1.735126   -3.043403    0.000052
H        4.973213   -0.320532   -0.000072
H        3.959007    1.796623   -0.000059
C       -0.097443    2.260107    0.000078
H       -0.908932    2.975763    0.000088
C        1.269398    2.495717    0.000035
H        1.759476    3.460666    0.000034
O       -0.392980   -1.684041    0.000078
N       -0.356337    0.919744    0.000086
Ni      -1.773943   -0.297003   -0.000077
H       -3.096945   -1.448839   -0.000332
C       -3.935342   -0.642215    0.000139
C       -3.347920    0.738614   -0.000108
H       -4.499653   -0.905432    0.898808
H       -4.500430   -0.905419   -0.898053
H       -3.500566    1.324527    0.907627
H       -3.500663    1.324345   -0.907946

27
Ni-O-c_174, G=-726.072763 a.u.
C       -2.359023    1.623500    0.000069
C       -1.123982    1.001278    0.000054
C       -1.048823   -0.386549    0.000019
C       -2.191853   -1.222106    0.000001
C       -3.455254   -0.588151    0.000020
C       -3.518703    0.800276    0.000053
H       -4.372709   -1.171388    0.000003
H       -4.489383    1.288993    0.000065
C       -0.277709   -2.432072   -0.000074
H        0.465204   -3.219613   -0.000119
N        0.111438   -1.112164   -0.000029
O        0.150069    1.594454    0.000087
C       -1.658761   -2.553619   -0.000055
H       -2.214139   -3.482502   -0.000088
C        0.223014    3.018423   -0.000173
H        1.282405    3.279008   -0.000188
H       -0.259290    3.425254   -0.895997
H       -0.259332    3.425581    0.895479
H       -2.462341    2.703342    0.000097
Ni       1.572714    0.020250   -0.000006
H        3.010480    1.062197    0.000051
C        3.764708    0.181216    0.000071
C        3.036815   -1.133506    0.000033
H        4.353751    0.380539    0.899228
H        4.353827    0.380597   -0.899022
H        3.116129   -1.730828    0.908753
H        3.116201   -1.730810   -0.908692

27
Ni-O-c_175, G=-726.056410 a.u.
C        2.484526   -0.855834    0.000024
C        1.208563   -0.317404   -0.000062
C        0.828827    1.032633   -0.000070
C        1.944664    1.904226    0.000042
C        3.262182    1.400644    0.000117
C        3.573641    0.041666    0.000110
H        1.789265    2.977804    0.000070
H        4.076440    2.121867    0.000193
H        4.601895   -0.304213    0.000179
C       -0.907829    2.703116   -0.000057
H       -1.996517    2.775184   -0.000329
H       -0.535853    3.241479    0.888094
H       -0.535407    3.241730   -0.887865
C        0.943886   -2.516263   -0.000060
H        0.335237   -3.407052   -0.000096
N       -0.505855    1.313345   -0.000190
O        0.244256   -1.314465   -0.000112
C        2.279761   -2.293733    0.000018
H        3.040437   -3.062921    0.000069
Ni      -1.553759   -0.227628   -0.000041
H       -2.620351   -1.670188   -0.000005
C       -3.601494   -1.060463    0.000145
C       -3.302917    0.414334    0.000168
H       -4.105667   -1.425636    0.899054
H       -4.105889   -1.425590   -0.898658
H       -3.567046    0.957927    0.908400
H       -3.567205    0.957970   -0.907993

31
Ni-O-c_176, G=-1032.130049 a.u.
C        2.339137    1.699184    0.000047
C        1.180763    0.918526    0.000012
C        1.319387   -0.477704   -0.000007
C        2.587720   -1.132076    0.000005
C        3.735409   -0.319701    0.000040
C        3.601857    1.070886    0.000061
H        2.281648    2.785397    0.000063
H        4.728798   -0.763294    0.000052
H        4.495327    1.690100    0.000088
C        0.896423   -2.619586   -0.000047
H        0.293514   -3.520850   -0.000073
C       -0.886512    2.469466    1.448363
H       -1.938941    2.770050    1.467480
H       -0.660410    1.922479    2.367679
H       -0.257547    3.365124    1.404297
N        0.288102   -1.383051   -0.000040
C       -0.886458    2.469405   -1.448466
H       -1.938891    2.769972   -1.467648
H       -0.257508    3.365074   -1.404404
H       -0.660301    1.922383   -2.367748
C        2.278696   -2.529478   -0.000022
H        2.975138   -3.358015   -0.000024
P       -0.569594    1.371731   -0.000022
Ni      -1.477637   -0.607015   -0.000003
H       -2.412352   -2.152691    0.000041
C       -3.447361   -1.635317    0.000061
C       -3.314643   -0.134176    0.000054
H       -3.914550   -2.049567    0.897677
H       -3.914589   -2.049572   -0.897532
H       -3.672377    0.364323    0.903485
H       -3.672441    0.364320   -0.903352

25
Ni-O-c_177, G=-1047.894896 a.u.
C       -3.539797   -1.308300    0.000032
C       -2.244764   -1.795091    0.000029
C       -1.007384   -1.097162    0.000061
C       -4.034471    0.016437    0.000007
C       -0.904982    0.316849    0.000137
C       -3.316701    1.195702   -0.000028
C       -1.917520    1.351045    0.000002
H       -4.310325   -2.077626    0.000022
H       -2.146678   -2.877582   -0.000006
H       -5.117817    0.111313   -0.000011
H       -3.893478    2.119346   -0.000090
C        0.141436    2.256251    0.000063
H        0.995145    2.920037    0.000117
C       -1.204767    2.578687   -0.000048
H       -1.636251    3.570986   -0.000134
N        0.324990    0.903440    0.000217
S        0.463101   -2.016212    0.000027
Ni       1.844902   -0.186739   -0.000229
H        3.271478   -1.142322   -0.000052
C        4.017142   -0.230656    0.000313
C        3.279173    1.064391    0.000020
H        4.603018   -0.435277   -0.899455
H        4.602259   -0.435172    0.900594
H        3.343501    1.660617   -0.910843
H        3.343153    1.660770    0.910801

27
Ni-O-c_178, G=-1049.068001 a.u.
C        2.568783    1.444646   -0.383314
C        1.281170    0.932081   -0.253546
C        1.110862   -0.435011   -0.023851
C        2.214312   -1.330732    0.098630
C        3.508436   -0.792560   -0.018314
C        3.671415    0.572726   -0.255449
H        4.383523   -1.432473    0.069120
H        4.673697    0.981467   -0.352121
C        0.252218   -2.422802    0.315866
H       -0.528254   -3.160995    0.448612
N       -0.077782   -1.100446    0.109871
C        1.621610   -2.615893    0.322132
H        2.133335   -3.558094    0.468850
H        2.726833    2.501043   -0.581540
S       -0.239422    1.872790   -0.390125
C       -0.335896    2.672067    1.266018
H       -1.297223    3.189698    1.327513
H       -0.262407    1.919121    2.052727
H        0.474134    3.397986    1.361501
Ni      -1.604614   -0.071626   -0.127448
H       -3.111264    0.796810   -0.344250
C       -3.790651   -0.148603   -0.235444
C       -2.961020   -1.370019   -0.000109
H       -4.339934   -0.136595   -1.180474
H       -4.441885    0.136211    0.595225
H       -2.925243   -2.100971   -0.807839
H       -3.028340   -1.824607    0.988392

31
Ni-O-c_179, G=-765.730262 a.u.
C       -2.531957    0.948976   -0.000059
C       -1.249290    0.401270    0.000082
C       -0.940604   -0.944960    0.000004
C       -2.030056   -1.818707   -0.000186
C       -3.343446   -1.310306   -0.000309
C       -3.615784    0.058391   -0.000254
H       -1.879358   -2.893427   -0.000243
H       -4.169122   -2.014521   -0.000461
H       -4.639584    0.417497   -0.000369
C        0.801994   -2.124285   -1.225058
H        1.861981   -2.380412   -1.216050
H        0.209891   -3.045604   -1.242138
H        0.573695   -1.533824   -2.113975
C       -0.998210    2.606782    0.000205
H       -0.383225    3.492825    0.000339
N        0.482945   -1.321510    0.000166
C        0.801828   -2.123725    1.225807
H        0.209682   -3.045010    1.243237
H        1.861810   -2.379888    1.217057
H        0.573430   -1.532847    2.114423
O       -0.292274    1.392283    0.000269
C       -2.329936    2.386011    0.000027
H       -3.091531    3.153457   -0.000038
Ni       1.505266    0.383999   -0.000039
H        2.465370    1.853679   -0.000113
C        3.493663    1.305691   -0.000298
C        3.296676   -0.175225   -0.000347
H        3.959129    1.708073    0.902480
H        3.958848    1.708182   -0.903173
H        3.585084   -0.703721    0.909247
H        3.584774   -0.703592   -0.910116

25
Ni-O-c_180, G=-745.131415 a.u.
C        3.265503   -1.634837    0.000010
C        1.939588   -1.997701    0.000002
C        0.777333   -1.154848   -0.000009
C        3.902196   -0.354015    0.000011
C        0.912357    0.268098   -0.000005
C        3.340858    0.898065    0.000008
C        1.948404    1.191384    0.000002
H        3.961214   -2.470689    0.000015
H        1.703377   -3.058346    0.000002
H        4.988206   -0.388123    0.000016
H        4.013106    1.751645    0.000011
C       -0.018136    2.299885   -0.000004
H       -0.877496    2.951726   -0.000007
C        1.319176    2.493587    0.000002
H        1.824252    3.449590    0.000008
O       -0.398148   -1.642732   -0.000020
O       -0.296567    0.943660   -0.000009
Ni      -1.822932   -0.311037   -0.000010
H       -3.095184   -1.434922    0.000039
C       -3.965365   -0.632028    0.000036
C       -3.401376    0.738004    0.000004
H       -4.505490   -0.919230    0.904940
H       -4.505509   -0.919257   -0.904848
H       -3.514925    1.322834    0.914012
H       -3.514978    1.322809   -0.914013

23
Ni-O-c_181, G=-706.653713 a.u.
C        0.450349    2.289661   -0.000053
C        1.805140    2.288683    0.000001
C        2.253042    0.904372    0.000018
C        1.086095    0.161026   -0.000027
C        3.460888    0.177685    0.000067
C        0.909938   -1.223567   -0.000024
C        2.135598   -1.919952    0.000021
C        3.359714   -1.216805    0.000066
H        4.427441    0.670636    0.000099
H       -0.301134    3.062744   -0.000084
H        2.422813    3.176967    0.000024
H        4.277229   -1.800629    0.000102
O       -0.037176    0.982871   -0.000072
O       -0.320793   -1.701096   -0.000042
H        2.127481   -3.005883    0.000032
Ni      -1.565756   -0.248388   -0.000062
H       -2.875340   -1.345784   -0.000169
C       -3.719008   -0.524499    0.000067
C       -3.127263    0.842623    0.000178
H       -4.274795   -0.796010    0.901133
H       -4.275051   -0.795766   -0.900914
H       -3.255239    1.429395    0.911173
H       -3.255439    1.429637   -0.910634

23
Ni-O-c_182, G=-1091.402348 a.u.
C       -0.644408    2.420981    0.000200
C       -1.992207    2.390984    0.000018
C       -2.398652    0.997451   -0.000057
C       -1.206502    0.272795    0.000091
C       -3.604486    0.278620   -0.000236
C       -1.149090   -1.105037    0.000055
C       -2.333680   -1.826305   -0.000127
C       -3.551196   -1.115229   -0.000265
H       -4.560298    0.791708   -0.000354
H        0.091925    3.208863    0.000334
H       -2.637759    3.258433   -0.000051
H       -4.475425   -1.683667   -0.000405
O       -0.114396    1.113503    0.000261
H       -2.325371   -2.910739   -0.000163
Cl       0.471748   -1.839715    0.000233
Ni       1.671986    0.105451    0.000085
H        2.729834    1.462098   -0.000232
C        3.728108    0.835647   -0.000447
C        3.419461   -0.613724   -0.000220
H        4.210955    1.208941    0.905490
H        4.210445    1.208809   -0.906710
H        3.615942   -1.173414    0.914792
H        3.615490   -1.173624   -0.915202

23
Ni-O-c_183, G=-731.029093 a.u.
C       -0.732076    2.377968   -0.000061
C       -2.074466    2.235803    0.000001
C       -2.368735    0.812485    0.000050
C       -1.118943    0.201463    0.000034
C       -3.498073   -0.025438    0.000060
C       -0.939328   -1.160206    0.000003
C       -2.025687   -2.006366    0.000013
C       -3.307166   -1.408228    0.000043
H       -4.501190    0.387123    0.000071
H       -0.063477    3.224082   -0.000112
H       -2.786702    3.049448    0.000004
H       -4.173006   -2.061906    0.000048
O       -0.094622    1.118407   -0.000062
H       -1.900965   -3.083354   -0.000002
F        0.397296   -1.583460   -0.000047
Ni       1.653214   -0.000731   -0.000060
H        2.829352    1.234893    0.000435
C        3.767969    0.509253    0.000190
C        3.308530   -0.895385   -0.000029
H        4.279790    0.837931    0.907525
H        4.279745    0.838258   -0.907047
H        3.427723   -1.475197    0.916180
H        3.427885   -1.475028   -0.916321

27
Ni-O-c_184, G=-746.304167 a.u.
C        0.868642   -2.529521    0.000006
C        2.206182   -2.345932    0.000006
C        2.453946   -0.914651    0.000000
C        1.190230   -0.337921   -0.000003
C        3.562128   -0.048843   -0.000002
C        0.927914    1.018978   -0.000007
C        2.020072    1.876785   -0.000008
C        3.321033    1.322921   -0.000006
H        4.576963   -0.431328   -0.000000
H        0.228225   -3.397206    0.000010
H        2.944250   -3.136101    0.000010
H        4.162632    2.007919   -0.000007
O        0.196311   -1.293047    0.000000
O       -0.430810    1.345917   -0.000009
H        1.896804    2.953313   -0.000010
C       -0.786049    2.752399    0.000022
H       -0.386105    3.224144    0.900713
H       -0.386106    3.224184   -0.900648
H       -1.871950    2.793722    0.000023
Ni      -1.581125   -0.243128    0.000002
H       -2.616065   -1.612431    0.000011
C       -3.621764   -0.999249   -0.000004
C       -3.327721    0.455171   -0.000013
H       -4.100033   -1.379487    0.905411
H       -4.100018   -1.379503   -0.905420
H       -3.544409    1.008297    0.915015
H       -3.544398    1.008284   -0.915052

29
Ni-O-c_185, G=-1051.119970 a.u.
C       -3.578214    1.147196    0.191322
C       -2.291906    1.621625    0.116068
C       -1.048588    0.923028   -0.060527
C       -4.096513   -0.185663    0.111233
C       -1.027470   -0.505290   -0.054202
C       -3.407877   -1.360769    0.002854
C       -1.987582   -1.510870   -0.044717
H       -4.338830    1.914301    0.316219
H       -2.198551    2.701610    0.183482
H       -5.179596   -0.262164    0.153523
H       -3.982450   -2.282491   -0.028908
C        0.041083   -2.489266   -0.066248
H        0.941750   -3.080568   -0.066532
C       -1.276980   -2.767825   -0.063328
H       -1.722245   -3.753006   -0.064551
O        0.229273   -1.112740   -0.057936
P        0.488484    1.703028   -0.345253
C        0.356276    3.491264    0.110579
H        1.348774    3.932782   -0.016877
H       -0.331415    4.023044   -0.553706
H        0.046428    3.629739    1.151049
Ni       1.899468   -0.048890    0.001298
H        3.322392    0.808623    0.102247
C        4.048884   -0.147086    0.192822
C        3.267498   -1.391981    0.163608
H        4.544404    0.081024    1.138940
H        4.699251    0.026658   -0.667098
H        3.175636   -1.951905    1.094507
H        3.336257   -2.008392   -0.733135

31
Ni-O-c_186, G=-1052.362180 a.u.
C       -2.317796   -1.443362   -0.000000
C       -1.226129   -0.574840   -0.000001
C       -1.276124    0.811649    0.000016
C       -2.568764    1.356626    0.000035
C       -3.701977    0.524170    0.000037
C       -3.597463   -0.868301    0.000019
H       -2.705087    2.434202    0.000048
H       -4.686576    0.980929    0.000052
H       -4.488395   -1.488081    0.000021
C        0.352542    2.773255    1.456001
H        1.294996    3.329566    1.482313
H       -0.476054    3.486415    1.403071
H        0.265702    2.191822    2.378056
C       -0.419497   -2.662775   -0.000031
H        0.399901   -3.362652   -0.000047
C        0.352505    2.773164   -1.456077
H       -0.476103    3.486312   -1.403183
H        1.294949    3.329491   -1.482434
H        0.265666    2.191672   -2.378095
O       -0.041808   -1.307476   -0.000019
C       -1.762057   -2.783065   -0.000021
H       -2.306363   -3.717343   -0.000028
P        0.350373    1.643305   -0.000002
Ni       1.636154   -0.291460   -0.000003
H        3.114048    0.474041   -0.000056
C        3.787780   -0.528802    0.000007
C        2.925270   -1.716672    0.000072
H        4.374005   -0.363798    0.906533
H        4.374002   -0.363916   -0.906542
H        2.866063   -2.301845    0.917830
H        2.866056   -2.301982   -0.917598

25
Ni-O-c_187, G=-1068.099927 a.u.
C       -3.536450   -1.343629   -0.000214
C       -2.240414   -1.813483   -0.000087
C       -0.998086   -1.104030    0.000058
C       -4.051102   -0.016400   -0.000243
C       -0.977620    0.313163    0.000058
C       -3.358762    1.169302   -0.000156
C       -1.947245    1.322063   -0.000021
H       -4.297443   -2.120279   -0.000305
H       -2.126672   -2.894103   -0.000091
H       -5.134998    0.060099   -0.000347
H       -3.936876    2.089350   -0.000192
C        0.083317    2.292440    0.000215
H        0.985226    2.883072    0.000333
C       -1.234884    2.576894    0.000080
H       -1.676949    3.563544    0.000059
O        0.271007    0.919994    0.000186
S        0.464648   -1.993523    0.000231
Ni       1.883401   -0.202809    0.000180
H        3.269091   -1.138726   -0.000724
C        4.044673   -0.225793   -0.000642
C        3.325482    1.059714   -0.000197
H        4.609232   -0.454009   -0.907232
H        4.609649   -0.454594    0.905538
H        3.353869    1.649685   -0.917053
H        3.354773    1.649588    0.916691

23
Ni-O-c_188, G=-1029.653401 a.u.
C       -0.689649    2.403193   -0.000016
C       -2.041062    2.355204    0.000013
C       -2.421640    0.955845   -0.000001
C       -1.221579    0.245909   -0.000033
C       -3.616580    0.216548    0.000017
C       -1.060076   -1.133759   -0.000025
C       -2.271439   -1.843350   -0.000004
C       -3.510391   -1.174641    0.000011
H       -4.585540    0.705680    0.000040
H        0.028509    3.208246   -0.000035
H       -2.699131    3.213547    0.000037
H       -4.417996   -1.772580    0.000026
O       -0.145280    1.122749   -0.000056
H       -2.247184   -2.929034    0.000006
S        0.568645   -1.826583   -0.000023
Ni       1.636131    0.085941    0.000050
H        2.779310    1.518713   -0.000021
C        3.729737    0.868346   -0.000039
C        3.376978   -0.597082   -0.000006
H        4.252228    1.207347    0.898787
H        4.252152    1.207302   -0.898924
H        3.622060   -1.149737    0.907207
H        3.622033   -1.149765   -0.907209

27
Ni-O-c_189, G=-1069.303475 a.u.
C        0.817608    2.526278    0.330727
C        2.162977    2.437443    0.294070
C        2.497769    1.043603    0.070865
C        1.274967    0.376084   -0.007985
C        3.666097    0.279995   -0.076757
C        1.119459   -0.983061   -0.223463
C        2.290531   -1.728190   -0.385843
C        3.542980   -1.092227   -0.301583
H        4.646148    0.743023   -0.025469
H        0.121566    3.338576    0.468497
H        2.849492    3.264728    0.409834
H        4.438730   -1.692056   -0.425959
O        0.227315    1.262556    0.147520
H        2.236911   -2.794743   -0.580866
S       -0.553065   -1.625885   -0.341292
C       -0.753050   -2.481122    1.280233
H       -1.788308   -2.825986    1.328412
H       -0.081847   -3.341852    1.296950
H       -0.534790   -1.805883    2.108140
Ni      -1.595194    0.336816   -0.090472
H       -2.603525    1.786975    0.027238
C       -3.608805    1.221916   -0.134223
C       -3.370401   -0.242723   -0.304802
H       -4.009535    1.724695   -1.017389
H       -4.163588    1.492193    0.767207
H       -3.550144   -0.662080   -1.294982
H       -3.705960   -0.892701    0.504665

29
Ni-O-c_190, G=-760.769034 a.u.
C       -0.033258    2.789429    0.000133
C       -1.382596    2.911527    0.000047
C       -0.946538    0.696292   -0.000112
H       -2.006460    3.792218    0.000066
N       -1.921020    1.625540   -0.000127
N        0.222926    1.422322    0.000031
C       -3.362064    1.366895    0.000017
H       -3.813448    1.803958    0.894481
H       -3.814368    1.808999   -0.891483
H       -3.523151    0.292640   -0.002964
H        0.738204    3.542135    0.000209
C        1.453738    0.733177    0.000016
C        2.692573    1.364592    0.000039
N        1.307063   -0.606983   -0.000024
C        3.832929    0.561603    0.000019
H        2.772624    2.445134    0.000066
C        2.416687   -1.368949   -0.000047
C        3.697388   -0.826882   -0.000026
H        4.816196    1.021105    0.000035
H        2.259765   -2.442157   -0.000083
H        4.562335   -1.480264   -0.000046
Ni      -0.623944   -1.152742   -0.000066
H       -0.339924   -2.907144    0.000144
C       -1.466322   -3.188018    0.000237
C       -2.325253   -1.957320   -0.000031
H       -1.548024   -3.801146    0.900593
H       -1.548042   -3.801544   -0.899848
H       -2.905953   -1.788512    0.907860
H       -2.905805   -1.788885   -0.908093

31
Ni-O-c_191, G=-836.977706 a.u.
C        1.150891    2.144469   -0.000003
C        0.081893    3.006941    0.000007
C       -0.799375    0.909736   -0.000000
H        0.045910    4.085158    0.000012
N       -1.076457    2.233770    0.000012
N        0.564696    0.876809   -0.000006
C       -2.421432    2.813270    0.000025
H       -2.557045    3.428576    0.893097
H       -2.557070    3.428568   -0.893048
H       -3.146578    2.002896    0.000041
C        1.275987   -0.306203   -0.000000
C        2.677463   -0.248244   -0.000006
N        0.521525   -1.415951    0.000012
C        3.329053   -1.495646   -0.000002
C        1.176605   -2.590275    0.000015
C        2.573398   -2.664820    0.000008
H        4.414272   -1.540176   -0.000006
H        0.565391   -3.486262    0.000025
H        3.054102   -3.636651    0.000010
C        3.314137    1.057279   -0.000012
H        4.398587    1.099130   -0.000016
C        2.585626    2.208286   -0.000009
H        3.069642    3.178478   -0.000011
Ni      -1.458183   -0.863846   -0.000005
H       -2.125990   -2.512317    0.000022
C       -3.234395   -2.165719    0.000029
C       -3.326416   -0.668478   -0.000058
H       -3.623954   -2.646279    0.900339
H       -3.623978   -2.646390   -0.900212
H       -3.726587   -0.216439    0.908392
H       -3.726536   -0.216581   -0.908604

27
Ni-O-c_192, G=-722.242815 a.u.
C        0.112573    2.794928    0.002256
C        1.636273    0.755850    0.001091
C        2.961437    1.155825    0.001410
C       -1.247370    2.894757   -0.002168
C       -0.735363    0.694827   -0.004235
H       -1.890794    3.760871   -0.003545
N       -1.749925    1.600993   -0.007756
N        0.402922    1.446565    0.000644
C       -3.168512    1.276979    0.009080
H       -3.617130    1.566405    0.965302
H       -3.682046    1.802566   -0.801853
H       -3.274879    0.203377   -0.129413
C        2.775001   -1.098745    0.001008
H        2.950543   -2.167230    0.001219
C        3.699826   -0.060747    0.001425
H        4.778145   -0.157474    0.001879
H        0.878847    3.553651    0.002670
H        3.352038    2.165301    0.001438
N        1.498598   -0.598140    0.000870
Ni      -0.365488   -1.153853   -0.002709
H       -0.001315   -2.896128    0.003611
C       -1.111682   -3.226654    0.005212
C       -2.039923   -2.039657   -0.003180
H       -1.166295   -3.843267    0.906464
H       -1.164805   -3.854848   -0.888118
H       -2.644186   -1.921798    0.898943
H       -2.639192   -1.933661   -0.910418

29
Ni-O-c_193, G=-798.445209 a.u.
C        1.744483    1.648265    0.000006
C        1.204549   -0.706977   -0.000001
C        2.537917   -1.103882    0.000000
C        3.510225   -0.051937    0.000007
C        3.133828    1.280677    0.000010
C        0.928251    2.772658    0.000006
C       -0.471607    0.969112   -0.000008
H        4.571749   -0.287850    0.000009
H        3.883170    2.064459    0.000016
H        1.167555    3.824012    0.000010
N       -0.394314    2.327539   -0.000002
N        0.831316    0.601177   -0.000002
C       -1.545698    3.217747   -0.000006
H       -1.534596    3.852545    0.891673
H       -1.534589    3.852547   -0.891683
H       -2.448781    2.608701   -0.000010
C        1.065768   -2.830453   -0.000011
H        0.595068   -3.805499   -0.000016
C        2.424783   -2.540644   -0.000006
H        3.229110   -3.264835   -0.000007
N        0.285825   -1.674346   -0.000006
Ni      -1.492006   -0.659075   -0.000001
H       -2.498971   -2.142252   -0.000002
C       -3.504442   -1.571141    0.000032
C       -3.282950   -0.081681   -0.000018
H       -3.993540   -1.958654    0.897802
H       -3.993616   -1.958704   -0.897674
H       -3.598414    0.439314    0.906068
H       -3.598414    0.439253   -0.906140

26
Ni-O-c_194, G=-705.044068 a.u.
C        0.434103    1.505656    0.000057
C        0.490717    2.907602    0.000130
C       -0.840710    3.356720    0.000088
C       -1.654602    2.214503   -0.000015
N       -0.887973    1.101440    0.000031
H        1.384265    3.519378    0.000204
H       -1.181911    4.383996    0.000114
H       -2.734525    2.148106   -0.000110
C        1.416056    0.464263   -0.000007
C        2.813584    0.658168    0.000006
N        0.899193   -0.806613   -0.000005
C        3.658717   -0.437321    0.000012
H        3.206523    1.669344    0.000026
C        1.736273   -1.858874    0.000023
C        3.117549   -1.732581    0.000029
H        4.735931   -0.293402    0.000026
H        1.266674   -2.838906    0.000037
H        3.748195   -2.614730    0.000042
Ni      -1.093360   -0.745236   -0.000214
H       -1.372453   -2.468058    0.000359
C       -2.539885   -2.389525    0.000425
C       -2.967121   -0.955332   -0.000081
H       -2.800659   -2.954152    0.899676
H       -2.800562   -2.955131   -0.898242
H       -3.452029   -0.596446    0.908329
H       -3.452016   -0.596855   -0.908658

26
Ni-O-c_195, G=-725.280769 a.u.
C        0.734940    2.873393   -0.000002
C       -0.415186    3.592806   -0.000009
C       -1.498401    2.655757   -0.000007
C       -0.950154    1.405831    0.000001
O        0.433208    1.525826    0.000006
H        1.784593    3.121273    0.000000
H       -0.492781    4.670688   -0.000015
H       -2.552319    2.895555   -0.000012
C       -1.435191    0.040697    0.000003
C       -2.799565   -0.272002    0.000008
N       -0.485309   -0.938142   -0.000003
C       -3.191159   -1.605154    0.000005
H       -3.534144    0.525532    0.000013
C       -0.876591   -2.228913   -0.000007
C       -2.213301   -2.603358   -0.000003
H       -4.245330   -1.863635    0.000008
H       -0.086540   -2.968608   -0.000014
H       -2.476430   -3.655047   -0.000007
Ni       1.322961   -0.314827    0.000005
H        2.978469    0.223573    0.000030
C        3.441032   -0.850134    0.000006
C        2.358457   -1.875916   -0.000018
H        4.055124   -0.824847    0.902962
H        4.055128   -0.824808   -0.902946
H        2.236766   -2.461104    0.912560
H        2.236769   -2.461068   -0.912620

28
Ni-O-c_196, G=-801.467543 a.u.
C        3.434526   -0.897163   -0.000023
C        2.134884   -1.431149   -0.000006
C        0.946550   -0.685677    0.000011
C        3.816233    0.446689   -0.000031
C        0.688263    0.671934    0.000015
C        3.041307    1.619838   -0.000022
C        1.650944    1.758330   -0.000003
H        4.245180   -1.621667   -0.000033
H        4.889933    0.613343   -0.000046
H        3.606744    2.549393   -0.000032
O       -0.141487   -1.523939    0.000026
N       -0.575860    1.149317    0.000036
C       -0.471148    2.521975    0.000026
H       -1.362528    3.134543    0.000040
C        0.358733   -2.827031    0.000017
C        1.707289   -2.817959   -0.000000
H        2.348878   -3.688142   -0.000008
H       -0.386535   -3.607089    0.000027
C        0.849533    2.934311    0.000005
H        1.203891    3.955698   -0.000002
Ni      -1.905617   -0.184659    0.000020
H       -3.164411   -1.401544    0.000012
C       -4.042277   -0.635011   -0.000061
C       -3.512546    0.762846   -0.000044
H       -4.588327   -0.919136    0.902295
H       -4.588214   -0.919167   -0.902474
H       -3.649107    1.344452    0.911998
H       -3.649055    1.344451   -0.912094

24
Ni-O-c_197, G=-686.768227 a.u.
C        1.553192   -2.347685   -0.000162
C        2.873151   -2.042421    0.000149
C        2.988719   -0.611083    0.000261
C        1.720758   -0.096833    0.000016
O        0.819931   -1.168495   -0.000250
H        0.978051   -3.259247   -0.000360
H        3.686929   -2.754731    0.000285
H        3.902167   -0.034599    0.000496
C        1.067326    1.177227   -0.000028
C        1.535321    2.492687    0.000165
N       -0.318481    1.181973   -0.000245
C        0.392465    3.321231    0.000078
H        2.572021    2.804402    0.000339
C       -0.720510    2.481639   -0.000166
H        0.376162    4.403575    0.000173
H       -1.771497    2.737046   -0.000292
Ni      -1.120499   -0.485770   -0.000149
H       -1.946784   -2.053032   -0.000004
C       -3.014409   -1.596158    0.000296
C       -2.944402   -0.095893    0.000327
H       -3.452237   -2.037078    0.899673
H       -3.452744   -2.036907   -0.898919
H       -3.278722    0.404926    0.909301
H       -3.279133    0.405074   -0.908415

30
Ni-O-s_001, G=-777.930727 a.u.
C        3.141682   -1.465400    0.000427
C        2.017298   -2.232741    0.001349
C        1.392533   -0.019827    0.001073
N        2.741594   -0.134056    0.000005
H        4.180687   -1.757285    0.000104
H        1.884462   -3.302659    0.001463
C       -1.103302   -2.708195    0.014322
C       -2.406156   -2.312208    0.004928
H       -0.655967   -3.688919    0.022018
H       -3.309738   -2.901850    0.007918
N       -0.386012   -1.527732    0.000777
N        0.979587   -1.318742    0.002374
N       -2.428113   -0.923782   -0.015878
C       -1.173641   -0.414006   -0.015426
C        3.675162    0.993293   -0.001107
H        4.301863    0.959494    0.893741
H        4.305647    0.954271   -0.893057
H        3.099606    1.918194   -0.005169
C       -3.659117   -0.129024    0.008777
H       -3.882450    0.190698    1.029859
H       -3.536189    0.743183   -0.630859
H       -4.478986   -0.742073   -0.368417
Ni      -0.173854    1.192979   -0.007597
H        0.678654    2.712286    0.021555
C       -1.519158    2.534475   -0.010320
C       -0.289441    3.378334    0.026590
H       -2.141231    2.551794    0.884652
H       -2.101006    2.585184   -0.931321
H       -0.153004    3.956665    0.943170
H       -0.128979    3.999590   -0.857548

32
Ni-O-s_002, G=-854.132193 a.u.
C       -3.006811   -1.263537    0.000003
C       -2.632542    0.063387    0.000009
C       -0.713942   -1.257566    0.000004
N       -1.842664   -2.027546    0.000000
H       -3.986608   -1.715528    0.000001
C       -0.963235    2.356205    0.000009
C        0.185411    3.119403   -0.000018
H        0.315374    4.190490   -0.000031
N       -0.459922    1.069186    0.000014
N       -1.251915   -0.023794    0.000010
N        1.272460    2.249167   -0.000036
C        0.880445    0.941907   -0.000014
C       -1.840192   -3.491658   -0.000025
H       -2.346390   -3.866378    0.893315
H       -2.346250   -3.866347   -0.893458
H       -0.805138   -3.831798    0.000051
C        2.665285    2.702130    0.000015
H        2.860797    3.300139    0.893754
H        3.309480    1.825366   -0.000637
H        2.860475    3.301220   -0.893066
C       -2.402659    2.495254    0.000012
H       -2.832306    3.490066    0.000012
C       -3.206215    1.390640    0.000013
H       -4.284919    1.494460    0.000015
Ni       1.313515   -0.937549   -0.000007
H        1.807204   -2.616286    0.000033
C        3.208304   -0.917124   -0.000012
C        2.956565   -2.387993    0.000042
H        3.644976   -0.503926    0.909736
H        3.644973   -0.504002   -0.909797
H        3.285842   -2.910704    0.900954
H        3.285862   -2.910773   -0.900824

14
Ni-O-s_003, G=-1245.972820 a.u.
C       -2.260044    0.884516    0.000012
H       -3.063128    1.611985    0.000022
C       -2.451878   -0.427011    0.000010
H       -3.436351   -0.880142    0.000019
Cl      -1.150506   -1.600472   -0.000003
Cl      -0.664525    1.629637   -0.000003
Ni       0.730574   -0.148657   -0.000010
H        1.931233   -1.373539    0.000017
C        2.391682    0.767681    0.000001
C        2.853640   -0.637056    0.000019
H        2.512592    1.345720    0.916615
H        2.512616    1.345718   -0.916610
H        3.371033   -0.955939    0.907769
H        3.371050   -0.955978   -0.907708

20
Ni-O-s_004, G=-1399.592247 a.u.
C       -2.562859   -1.476533   -0.000014
C       -1.414264   -0.691132    0.000005
C       -1.497199    0.699401    0.000008
C       -2.738779    1.329950   -0.000009
C       -3.894543    0.547807   -0.000028
C       -3.807677   -0.845327   -0.000030
H       -2.484026   -2.558532   -0.000015
H       -2.796498    2.413157   -0.000007
H       -4.863724    1.035537   -0.000041
H       -4.708118   -1.450608   -0.000045
Cl      -0.042098    1.715349    0.000030
Cl       0.160874   -1.526718    0.000030
Ni       1.687447    0.120863    0.000003
H        2.986415    1.240521   -0.000063
C        3.263775   -0.932599    0.000001
C        3.842926    0.428702   -0.000063
H        3.338575   -1.518929   -0.916125
H        3.338616   -1.518872    0.916159
H        4.386356    0.702555   -0.907220
H        4.386412    0.702646    0.907033

14
Ni-O-s_005, G=-525.229193 a.u.
C       -2.244658    0.784337   -0.000233
H       -2.982802    1.572609   -0.000548
C       -2.410377   -0.525920   -0.000269
H       -3.335446   -1.084824   -0.000653
F       -1.281622   -1.313048    0.000185
F       -0.937833    1.261843    0.000397
Ni       0.485928   -0.123335    0.000068
H        1.724091   -1.301032    0.000168
C        2.089545    0.853879   -0.000276
C        2.618788   -0.528083   -0.000087
H        2.174940    1.439123    0.916450
H        2.174699    1.438856   -0.917193
H        3.147029   -0.827704    0.908005
H        3.146815   -0.828094   -0.908174

20
Ni-O-s_006, G=-678.856316 a.u.
C       -2.325100    1.464983   -0.000051
C       -1.211809    0.651828    0.000100
C       -1.300762   -0.728014    0.000103
C       -2.521653   -1.372062   -0.000051
C       -3.668333   -0.567661   -0.000209
C       -3.572371    0.827069   -0.000212
H       -2.223189    2.544782   -0.000040
H       -2.571718   -2.455569   -0.000048
H       -4.643909   -1.041877   -0.000333
H       -4.472812    1.431851   -0.000336
F        0.079809    1.196386    0.000293
F       -0.104379   -1.430728    0.000256
Ni       1.546698   -0.123217    0.000079
H        2.840322   -1.240586   -0.000217
C        3.100808    0.929885   -0.000110
C        3.696262   -0.425630   -0.000397
H        3.162247    1.518384    0.916312
H        3.161869    1.518631   -0.916396
H        4.239510   -0.699505    0.906905
H        4.239023   -0.699336   -0.908040

22
Ni-O-s_007, G=-514.896728 a.u.
N        0.050407    1.503427    0.000001
C       -1.208580    1.763989   -0.000003
H       -1.591010    2.785378   -0.000007
C       -2.128903    0.614182   -0.000002
H       -3.209231    0.769627   -0.000003
N       -1.589404   -0.549631   -0.000002
C        1.030992    2.585558    0.000003
H        1.665909    2.484582    0.884807
H        1.665917    2.484576   -0.884796
H        0.548540    3.567893   -0.000003
C       -2.418415   -1.749337   -0.000000
H       -2.172507   -2.346087   -0.884701
H       -2.172478   -2.346104    0.884682
H       -3.488085   -1.515538    0.000021
Ni       0.410462   -0.377624    0.000003
H        0.800936   -2.061249    0.000005
C        2.297596   -0.458709   -0.000008
C        1.968591   -1.908456    0.000000
H        2.737767   -0.052424    0.911301
H        2.737752   -0.052433   -0.911329
H        2.254433   -2.452335    0.903094
H        2.254426   -2.452343   -0.903092

28
Ni-O-s_008, G=-743.553799 a.u.
C        2.375480    1.022416   -0.000284
C        2.658201    2.385528   -0.000240
C        1.597160    3.287937    0.000064
C        0.291306    2.799686    0.000264
C        0.072313    1.421737    0.000148
N        1.117398    0.549195   -0.000077
H        1.778664    4.358024    0.000133
H        3.166418    0.283687   -0.000466
H        3.689462    2.720513   -0.000433
H       -0.544415    3.488977    0.000480
C       -1.267711    0.792898    0.000143
C       -2.468902    1.503600    0.000187
N       -1.254604   -0.564713   -0.000032
C       -3.675355    0.804097    0.000009
H       -2.472336    2.587008    0.000344
C       -2.419019   -1.233587   -0.000230
C       -3.653581   -0.589008   -0.000227
H       -4.617226    1.343531    0.000038
H       -2.354008   -2.316450   -0.000385
H       -4.568315   -1.171291   -0.000409
Ni       0.587169   -1.282706   -0.000038
H        0.168296   -2.950514    0.000254
C        2.231053   -2.215523    0.000071
C        1.274862   -3.354267    0.000322
H        2.811209   -2.066292    0.911850
H        2.811125   -2.066644   -0.911821
H        1.278008   -3.969433    0.902916
H        1.277987   -3.969805   -0.902020

30
Ni-O-s_009, G=-819.773667 a.u.
C        0.167588    3.468944    0.000050
C        1.494397    3.082245    0.000017
C        1.818118    1.705649   -0.000023
C        0.741887    0.791315   -0.000024
C       -0.841623    2.489538    0.000037
C        3.160123    1.192323   -0.000045
C        0.994601   -0.618474   -0.000031
C        2.322591   -1.099078   -0.000019
C        3.401991   -0.151063   -0.000040
C        2.496795   -2.502820    0.000026
H        3.498917   -2.922120    0.000037
C        1.386528   -3.325764    0.000060
C        0.100985   -2.753212    0.000029
H        3.984679    1.898836   -0.000058
H       -0.113077    4.516368    0.000089
H        2.288721    3.823210    0.000025
H       -1.888790    2.766341    0.000052
H        4.421359   -0.525229   -0.000049
H        1.487206   -4.405512    0.000107
H       -0.784287   -3.380907    0.000035
N       -0.096411   -1.435322   -0.000028
N       -0.565828    1.184828   -0.000004
Ni      -1.751145   -0.318960    0.000015
H       -2.878696   -1.618790   -0.000037
C       -3.455686    0.494711   -0.000006
C       -3.842394   -0.941141   -0.000067
H       -3.662443    1.056504   -0.911941
H       -3.662501    1.056439    0.911956
H       -4.349340   -1.289889   -0.902556
H       -4.349427   -1.289941    0.902352

28
Ni-O-s_010, G=-668.479884 a.u.
C        2.563954    1.343028    0.000010
C        1.241335    0.745937   -0.000017
C        3.662688    0.550247    0.000054
C        1.135096   -0.757526   -0.000017
C        2.361017   -1.531682    0.000043
C        3.559277   -0.897324    0.000078
H        4.652103    0.997027    0.000078
H        4.475627   -1.479592    0.000130
N       -0.084659   -1.224872   -0.000072
N        0.097213    1.366365   -0.000053
H        2.670280    2.420121    0.000002
H        2.321772   -2.612926    0.000077
C       -0.033153    2.817177   -0.000074
H       -0.609066    3.113509   -0.884116
H       -0.609030    3.113536    0.883985
H        0.914938    3.357056   -0.000099
C       -0.396323   -2.650316   -0.000102
H       -1.001042   -2.874008    0.883649
H       -1.001699   -2.873814   -0.883444
H        0.484582   -3.292607   -0.000506
Ni      -1.425647    0.117997   -0.000013
H       -2.687255    1.304450    0.000080
C       -3.045993   -0.858730    0.000062
C       -3.574340    0.532271    0.000123
H       -3.196511   -1.439838    0.910449
H       -3.196620   -1.439792   -0.910338
H       -4.114534    0.826996    0.902691
H       -4.114646    0.827029   -0.902368

26
Ni-O-s_011, G=-742.254212 a.u.
C       -2.346772   -1.214384   -0.000013
C       -1.011159   -0.672435    0.000093
C       -3.377146   -0.318877   -0.000131
C       -0.787058    0.719723    0.000111
C       -1.864907    1.668126   -0.000035
C       -3.131155    1.154774   -0.000143
C       -1.156120    2.960917   -0.000049
H       -1.600677    3.946360   -0.000140
C        0.174912    2.676417    0.000079
H       -4.415182   -0.639506   -0.000241
H       -4.008221    1.796116   -0.000253
H        1.017969    3.351888    0.000124
N        0.402750    1.256391    0.000207
C       -0.744483   -2.823757    0.000054
H       -0.169985   -3.739314    0.000068
N       -0.056140   -1.558038    0.000098
C       -2.096535   -2.666498   -0.000017
H       -2.836782   -3.454343   -0.000070
Ni       1.662584   -0.221871    0.000068
H        2.864792   -1.489852   -0.000147
C        3.323178    0.653566   -0.000113
C        3.782685   -0.763222   -0.000249
H        3.477825    1.230143    0.912443
H        3.477587    1.230243   -0.912647
H        4.310847   -1.077009    0.902985
H        4.310581   -1.076923   -0.903669

28
Ni-O-s_012, G=-781.236589 a.u.
C       -3.331135   -1.065385   -0.000012
C       -2.013103   -1.535244   -0.000004
C       -0.838802   -0.704946    0.000003
C       -3.798130    0.258368   -0.000009
C       -0.721996    0.684380    0.000006
C       -3.107539    1.479740   -0.000000
C       -1.726977    1.709920    0.000004
H       -4.107542   -1.829689   -0.000017
H       -4.881971    0.353630   -0.000012
H       -3.737244    2.368757    0.000004
C        0.357407    2.585565    0.000023
H        1.221537    3.237408    0.000018
C       -0.979933    2.934788    0.000020
H       -1.384987    3.937969    0.000026
N        0.521493    1.218375    0.000018
C       -1.493858   -2.870759    0.000004
H       -2.067802   -3.787943    0.000002
C       -0.115515   -2.755857    0.000029
H        0.615777   -3.555640    0.000056
N        0.295998   -1.440676    0.000036
Ni       1.832918   -0.156910   -0.000046
H        3.083622   -1.361375   -0.000034
C        3.454306    0.807655   -0.000003
C        3.970314   -0.595369    0.000049
H        3.625102    1.385890    0.908972
H        3.625138    1.385903   -0.908962
H        4.516925   -0.891212    0.899395
H        4.517081   -0.891254   -0.899190

30
Ni-O-s_013, G=-707.375598 a.u.
C        3.530588    1.138932    0.000080
C        2.192921    1.517133    0.000017
C        0.990499    0.760242   -0.000055
C        4.107089   -0.131257    0.000131
C        0.920078   -0.728089   -0.000053
C        3.413220   -1.339397    0.000125
C        2.044472   -1.593391    0.000050
H        4.232283    1.972349    0.000106
H        5.192779   -0.182947    0.000191
H        4.032875   -2.235463    0.000188
N       -0.330893   -1.204063   -0.000150
N       -0.211157    1.337069   -0.000118
C       -0.322146    2.786700   -0.000115
H        0.142934    3.240733    0.888317
H        0.143886    3.240820   -0.888004
H       -1.377947    3.067586   -0.000694
H        2.042994    2.590879    0.000018
H        1.798694   -2.648629    0.000068
C       -0.563640   -2.640347   -0.000127
H       -0.130787   -3.123855   -0.888854
H       -0.130911   -3.123808    0.888686
H       -1.634882   -2.828891   -0.000192
Ni      -1.674329    0.091269   -0.000094
H       -2.946112    1.289018    0.000320
C       -3.306475   -0.877334    0.000095
C       -3.828585    0.526702    0.000379
H       -3.500512   -1.453399    0.907052
H       -3.500843   -1.453175   -0.906932
H       -4.378333    0.821277    0.898831
H       -4.378689    0.821556   -0.897765

30
Ni-O-s_014, G=-594.633291 a.u.
C        0.211844   -2.051002   -0.000015
H        0.020935   -3.122887   -0.000021
C        1.439927   -1.547102   -0.000008
H        2.324512   -2.183211   -0.000010
N       -0.957139   -1.181542   -0.000000
N        1.649999   -0.113121   -0.000004
C       -1.775414   -1.470213   -1.220927
H       -2.075858   -2.525658   -1.233631
H       -2.666491   -0.841871   -1.207526
H       -1.187091   -1.251897   -2.113549
C        2.418663    0.276773   -1.220423
H        2.577699    1.357759   -1.211775
H        3.394754   -0.225408   -1.244684
H        1.852030    0.001419   -2.112097
C       -1.775369   -1.470223    1.220957
H       -2.666458   -0.841898    1.207588
H       -2.075796   -2.525673    1.233671
H       -1.187017   -1.251900    2.113558
C        2.418693    0.276776    1.220396
H        3.394783   -0.225407    1.244636
H        2.577731    1.357761    1.211740
H        1.852080    0.001427    2.112084
Ni      -0.248137    0.647963    0.000010
H        0.291135    2.295877    0.000055
C       -1.821348    1.700598   -0.000038
C       -0.783377    2.770158    0.000023
H       -2.417682    1.607328    0.908600
H       -2.417581    1.607349   -0.908745
H       -0.747819    3.385973    0.901811
H       -0.747748    3.386004   -0.901742

36
Ni-O-s_015, G=-748.241583 a.u.
C        2.567382    1.295552    0.000031
C        1.311710    0.677731    0.000010
C        1.224881   -0.717067    0.000007
C        2.393783   -1.486609    0.000022
C        3.641035   -0.866750    0.000045
C        3.728627    0.527020    0.000050
H        2.642517    2.378369    0.000035
H        2.338761   -2.570259    0.000015
H        4.541757   -1.472259    0.000060
H        4.698115    1.014899    0.000068
C       -0.276034   -2.201717    1.223382
H       -1.271027   -2.646421    1.211846
H        0.473700   -2.999966    1.246197
H       -0.163320   -1.580726    2.113735
C       -0.020921    2.312509    1.222792
H       -0.978685    2.838968    1.220142
H        0.041966    1.681767    2.111859
H        0.785860    3.054004    1.254586
N       -0.108873   -1.352157   -0.000032
N        0.070236    1.458655   -0.000008
C       -0.020950    2.312355   -1.222915
H       -0.978757    2.838737   -1.220352
H        0.785775    3.053910   -1.254782
H        0.042011    1.681508   -2.111902
C       -0.276050   -2.201536   -1.223572
H        0.473705   -2.999763   -1.246526
H       -1.271032   -2.646268   -1.212077
H       -0.163371   -1.580411   -2.113837
Ni      -1.429569    0.092089    0.000035
H       -2.662233    1.317585   -0.000088
C       -3.083376   -0.834537    0.000154
C       -3.569159    0.575811   -0.000012
H       -3.277811   -1.407092    0.908119
H       -3.277873   -1.407351   -0.907634
H       -4.103623    0.885236    0.901432
H       -4.103602    0.884995   -0.901550

14
Ni-O-s_016, G=-476.031706 a.u.
C       -2.311744   -0.630565    0.000038
H       -3.306929   -1.090104    0.000100
C       -2.108582    0.876193    0.000063
H       -2.934539    1.595340    0.000021
O       -1.284123   -1.299123    0.000010
O       -0.936085    1.254226    0.000066
Ni       0.400595   -0.120522   -0.000095
H        1.647918   -1.310769   -0.000007
C        2.013470    0.848184   -0.000029
C        2.538664   -0.537151    0.000166
H        2.103606    1.434656    0.914979
H        2.103776    1.434509   -0.915113
H        3.069977   -0.834751    0.907108
H        3.070345   -0.835059   -0.906458

20
Ni-O-s_017, G=-629.639800 a.u.
C       -2.279556    1.516346   -0.000011
C       -1.080628    0.723234    0.000039
C       -1.181540   -0.806324    0.000030
C       -2.484921   -1.424586   -0.000033
C       -3.570404   -0.608256   -0.000073
C       -3.467931    0.855454   -0.000062
H       -2.201420    2.598207   -0.000006
H       -2.554951   -2.507033   -0.000041
H       -4.568095   -1.037264   -0.000116
H       -4.396136    1.419398   -0.000097
O        0.083015    1.179611    0.000095
O       -0.092613   -1.405673    0.000088
Ni       1.464393   -0.125394    0.000043
H        2.773458   -1.252323   -0.000064
C        3.025088    0.924094   -0.000072
C        3.621884   -0.434048   -0.000127
H        3.094078    1.514674    0.913879
H        3.093935    1.514691   -0.914023
H        4.170563   -0.703159    0.905305
H        4.170420   -0.703152   -0.905647

22
Ni-O-s_018, G=-668.589126 a.u.
C       -3.395723   -1.179276    0.000003
C       -2.059414   -1.562158    0.000001
C       -0.880094   -0.783242   -0.000007
C       -3.962709    0.098299    0.000003
C       -0.819429    0.694431   -0.000012
C       -3.284713    1.317376   -0.000001
C       -1.916497    1.577690   -0.000005
H       -4.105399   -2.004965    0.000008
H       -5.048628    0.146665    0.000005
H       -3.915679    2.204562    0.000001
H       -1.854795   -2.630253    0.000002
H       -1.615766    2.622766   -0.000006
O        0.263416   -1.371412   -0.000017
O        0.374948    1.194466   -0.000019
Ni       1.704342   -0.097058    0.000022
H        2.992822   -1.267054    0.000000
C        3.299049    0.911295    0.000007
C        3.855461   -0.476667   -0.000029
H        3.442440    1.496081    0.909162
H        3.442429    1.496085   -0.909149
H        4.409283   -0.758611    0.899561
H        4.409218   -0.758570   -0.899672

22
Ni-O-s_019, G=-555.785143 a.u.
C        2.204757    0.185213   -0.194593
H        3.267263    0.002887   -0.299178
C        1.641067    1.389256   -0.197957
H        2.171575    2.325976   -0.311084
O        1.373353   -0.921401   -0.128287
C       -0.294222    2.715503    0.367267
H        0.158309    3.538856   -0.190480
H       -1.364885    2.682548    0.180254
H       -0.084698    2.805450    1.435928
C        1.984849   -2.148962    0.349164
H        2.873050   -2.361180   -0.251362
H        2.244959   -2.049488    1.406180
H        1.246073   -2.936306    0.206326
O        0.250862    1.463338   -0.135922
Ni      -0.553824   -0.294813   -0.053868
H       -1.293686   -1.837975   -0.024061
C       -2.406895    0.044781   -0.030823
C       -2.404015   -1.438850   -0.028996
H       -2.738319    0.542463   -0.943055
H       -2.728330    0.541723    0.885536
H       -2.794586   -1.909895   -0.933672
H       -2.796616   -1.907426    0.876269

24
Ni-O-s_020, G=-706.994052 a.u.
C       -1.716228   -0.233354   -0.000003
C       -2.932986   -0.846560   -0.000008
C       -2.691070   -2.260790    0.000023
C       -1.349840   -2.444969    0.000046
O       -0.717236   -1.207288    0.000038
H       -3.895612   -0.355461   -0.000032
H       -3.439142   -3.040851    0.000027
H       -0.698089   -3.303791    0.000076
C       -1.223385    1.114402   -0.000019
C       -1.749770    2.369932   -0.000021
O        0.173420    1.215626   -0.000010
C       -0.650254    3.293035   -0.000000
H       -2.801396    2.618674   -0.000025
C        0.493987    2.571960    0.000010
H       -0.718132    4.371734    0.000003
H        1.546268    2.802127    0.000015
Ni       1.175112   -0.445866   -0.000037
H        2.067742   -1.898654   -0.000238
C        2.980819    0.088970    0.000171
C        3.132540   -1.384933   -0.000086
H        3.242931    0.620627    0.915772
H        3.243142    0.620987   -0.915160
H        3.568360   -1.812188    0.905717
H        3.568429   -1.811827   -0.906026

26
Ni-O-s_021, G=-783.198674 a.u.
C       -0.764142   -2.826477    0.000052
C       -2.101866   -2.620070    0.000003
C       -2.331874   -1.184201   -0.000028
C       -1.048594   -0.653196    0.000002
C       -3.426032   -0.281153   -0.000066
C       -0.839372    0.695147   -0.000004
C       -1.882000    1.608220   -0.000030
C       -3.205133    1.096966   -0.000064
C       -1.209390    2.899467   -0.000003
H       -1.673095    3.876696   -0.000016
C        0.125352    2.685136    0.000036
H       -4.443343   -0.657987   -0.000089
H       -0.141691   -3.706940    0.000091
H       -2.848329   -3.402623   -0.000008
H       -4.052162    1.774702   -0.000087
H        0.996200    3.319853    0.000062
O       -0.062699   -1.601262    0.000054
O        0.399104    1.292567    0.000034
Ni       1.708813   -0.193356    0.000069
H        2.869539   -1.468961   -0.000189
C        3.381389    0.657213    0.000008
C        3.809948   -0.764478   -0.000225
H        3.529254    1.231089    0.915656
H        3.529024    1.231392   -0.915487
H        4.323569   -1.094660    0.905598
H        4.323323   -1.094470   -0.906256

28
Ni-O-s_022, G=-709.400393 a.u.
C       -2.344658   -1.490575    0.000078
C       -1.198198   -0.706857   -0.000037
C       -1.291752    0.691775   -0.000013
C       -2.534576    1.312243    0.000120
C       -3.690671    0.523356    0.000229
C       -3.596602   -0.864208    0.000210
H       -2.284643   -2.571786    0.000068
H       -2.618549    2.392201    0.000146
H       -4.661644    1.007098    0.000334
H       -4.493034   -1.475067    0.000299
O        0.105904   -1.222800   -0.000185
O       -0.070869    1.366292   -0.000117
C       -0.087986    2.812438   -0.000370
H        0.954250    3.127318   -0.000576
H       -0.589633    3.176777   -0.900383
H       -0.589379    3.177100    0.899654
C        0.265284   -2.664202   -0.000352
H        1.335078   -2.851549   -0.000564
H       -0.192961   -3.079454    0.900289
H       -0.193280   -3.079266   -0.900917
Ni       1.496561    0.113948    0.000008
H        2.733125    1.295282    0.000232
C        3.112174   -0.856272    0.000192
C        3.632752    0.533011    0.000342
H        3.246608   -1.435920   -0.914197
H        3.246339   -1.436030    0.914550
H        4.164718    0.835330   -0.904452
H        4.164427    0.835242    0.905335

24
Ni-O-s_023, G=-1164.227950 a.u.
C       -2.893669    1.591641    0.000014
C       -1.493133    1.188270    0.000001
C       -1.976064   -0.249292   -0.000008
C       -3.334982    0.281934    0.000007
H       -4.315032   -0.180370    0.000010
H       -3.391333    2.554035    0.000023
P       -0.872188   -1.509195    0.000020
P        0.147711    1.515700   -0.000027
C       -1.675033   -3.168854   -0.000019
H       -1.363491   -3.727735   -0.888016
H       -1.363160   -3.727925    0.887743
H       -2.763567   -3.071997    0.000196
C        0.582575    3.301453    0.000006
H        1.174698    3.539121    0.888960
H        1.174612    3.539175   -0.888990
H       -0.326806    3.907895    0.000067
Ni       1.190270   -0.411671   -0.000003
H        2.251284   -1.827060    0.000017
C        2.975106    0.257806    0.000014
C        3.242690   -1.207798    0.000005
H        3.216381    0.803982    0.911591
H        3.216393    0.803995   -0.911553
H        3.732347   -1.577437    0.903750
H        3.732325   -1.577433   -0.903752

30
Ni-O-s_024, G=-1167.911152 a.u.
C        0.035670   -2.251577    0.000321
H        0.359258   -3.293303    0.000505
C       -1.265710   -1.929701    0.000284
H       -2.032261   -2.705606    0.000446
P        1.306154   -0.929922    0.000019
P       -1.774960   -0.167280   -0.000016
C       -2.908059   -0.021866    1.449599
H       -3.341180    0.983397    1.468382
H       -3.720229   -0.753901    1.391821
H       -2.351515   -0.175780    2.378335
C       -2.908187   -0.022255   -1.449571
H       -3.720334   -0.754294   -1.391531
H       -3.341332    0.982993   -1.468577
H       -2.351718   -0.176396   -2.378314
C        2.371233   -1.295326    1.455839
H        2.750986   -2.321510    1.412048
H        3.219373   -0.604147    1.467206
H        1.800957   -1.162704    2.379251
C        2.370866   -1.295815   -1.455949
H        3.218997   -0.604634   -1.467768
H        2.750635   -2.321982   -1.411899
H        1.800353   -1.163517   -2.379261
Ni       0.211382    0.941360   -0.000132
H       -0.408709    2.593938   -0.000104
C        1.748239    2.078161   -0.000090
C        0.652425    3.093532    0.000061
H        2.347205    2.015090   -0.908614
H        2.347274    2.014924    0.908378
H        0.603385    3.708415   -0.901470
H        0.603403    3.708048    0.901842

36
Ni-O-s_025, G=-1321.522611 a.u.
C       -2.902795    1.069489   -0.000032
C       -1.594803    0.563238   -0.000019
C       -1.393317   -0.833000    0.000001
C       -2.500439   -1.694674    0.000001
C       -3.795352   -1.178172   -0.000017
C       -3.996524    0.204811   -0.000033
H       -3.075504    2.142416   -0.000044
H       -2.360110   -2.772404    0.000011
H       -4.646317   -1.852536   -0.000019
H       -5.004672    0.608048   -0.000048
C        0.449045   -2.594888   -1.456549
H        1.430779   -3.077640   -1.463961
H       -0.325833   -3.367385   -1.423360
H        0.336540   -2.017755   -2.378451
C       -0.344373    2.781652   -1.450043
H        0.464598    3.519082   -1.465750
H       -0.303899    2.203553   -2.377563
H       -1.301418    3.310773   -1.402172
C       -0.344353    2.781423    1.450217
H        0.464598    3.518873    1.466013
H       -1.301415    3.310523    1.402459
H       -0.303834    2.203181    2.377647
C        0.449164   -2.594751    1.456675
H       -0.325687   -3.367281    1.423601
H        1.430918   -3.077465    1.464078
H        0.336689   -2.017539    2.378531
P        0.331357   -1.475136    0.000016
P       -0.117852    1.662313   -0.000003
Ni       1.645048    0.242991   -0.000069
H        2.939145    1.444331   -0.000032
C        3.280447   -0.746948   -0.000107
C        3.804495    0.652517    0.000049
H        3.452170   -1.324653   -0.908424
H        3.452152   -1.324830    0.908099
H        4.355121    0.931651   -0.901193
H        4.354894    0.931478    0.901481

14
Ni-O-s_026, G=-1121.981652 a.u.
C       -2.129626    0.978965    0.000273
C       -2.389564   -0.444989    0.000241
S       -0.610992    1.630949   -0.000018
S       -1.204237   -1.589805   -0.000119
H       -2.979021    1.662106    0.000506
H       -3.429857   -0.769721    0.000411
Ni       0.652536   -0.165630   -0.000201
H        1.918476   -1.416547    0.000397
C        2.322939    0.747903   -0.000146
C        2.809081   -0.656975    0.000565
H        2.449745    1.330183    0.913378
H        2.449954    1.329278   -0.914226
H        3.342793   -0.952463    0.906928
H        3.343593   -0.952942   -0.905181

20
Ni-O-s_027, G=-1275.586281 a.u.
C        1.412354    0.750941   -0.000006
C        1.307019   -0.732927   -0.000066
C        2.507048   -1.510123   -0.000027
C        3.724500   -0.888324    0.000098
C        3.831536    0.549192    0.000196
C        2.719002    1.340958    0.000159
H        2.428250   -2.592150   -0.000088
H        4.633776   -1.481591    0.000132
H        4.818565    1.001197    0.000297
H        2.796665    2.422842    0.000226
S        0.048304    1.728102   -0.000141
S       -0.188088   -1.511191   -0.000155
Ni      -1.615787    0.140137   -0.000088
H       -3.007584    1.251791   -0.000139
C       -3.179607   -0.944986    0.000352
C       -3.812120    0.401857    0.000180
H       -3.248613   -1.536976    0.913594
H       -3.248916   -1.537376   -0.912607
H       -4.375829    0.639333    0.905372
H       -4.376129    0.638994   -0.904915

22
Ni-O-s_028, G=-1314.532355 a.u.
C       -3.712421    1.135999   -0.000016
C       -2.370616    1.509222   -0.000010
C       -1.173509    0.757725    0.000005
C       -4.275256   -0.140457   -0.000011
C       -1.103275   -0.700963    0.000006
C       -3.584130   -1.349575   -0.000002
C       -2.207992   -1.576227    0.000004
H       -4.416350    1.965721   -0.000026
H       -5.361132   -0.196580   -0.000016
H       -4.195730   -2.249440   -0.000001
H       -2.201994    2.583320   -0.000017
H       -1.925666   -2.626934    0.000008
S        0.281064    1.691233    0.000025
S        0.442903   -1.493883    0.000009
Ni       1.872333    0.115019   -0.000005
H        3.224981    1.245148   -0.000033
C        3.453047   -0.950536   -0.000000
C        4.051843    0.419526   -0.000023
H        3.582142   -1.537498   -0.909317
H        3.582149   -1.537470    0.909334
H        4.618318    0.673656   -0.899902
H        4.618324    0.673683    0.899844

22
Ni-O-s_029, G=-1201.771457 a.u.
C        1.307619    1.862758   -0.257334
C        2.171706    0.844673   -0.253651
S       -0.456372    1.624750   -0.427663
S        1.659145   -0.852588   -0.431000
C       -1.075475    2.495543    1.069101
H       -0.784793    3.546265    0.999623
H       -2.164493    2.421713    1.044363
H       -0.680240    2.042151    1.978409
C        2.427744   -1.629087    1.049191
H        2.038589   -1.192390    1.969594
H        2.186606   -2.693361    0.999621
H        3.511164   -1.505697    0.988059
H        1.642685    2.897326   -0.246255
H        3.245121    1.016958   -0.227052
Ni      -0.620682   -0.560709   -0.147669
H       -0.997301   -2.253636   -0.001711
C       -2.515159   -0.660563    0.008671
C       -2.161135   -2.102329    0.066723
H       -3.022938   -0.307531   -0.888670
H       -2.883536   -0.205316    0.928357
H       -2.503888   -2.694835   -0.784466
H       -2.384033   -2.592355    1.017271

28
Ni-O-s_030, G=-1355.384818 a.u.
C        1.396836   -0.731908   -0.182383
C        1.499587    0.668502   -0.204012
C        2.762622    1.268067   -0.274793
C        3.911938    0.478161   -0.293823
C        3.806768   -0.914210   -0.276460
C        2.551366   -1.520566   -0.237462
H        2.844753    2.349626   -0.325883
H        4.887352    0.951556   -0.344838
H        4.699398   -1.530603   -0.313355
H        2.468683   -2.603352   -0.257245
S       -0.206798   -1.562206   -0.168588
S        0.038139    1.720091   -0.229943
C       -0.281019   -2.195281    1.559655
H       -0.201800   -1.381112    2.280828
H       -1.239347   -2.707804    1.666651
H        0.531303   -2.911100    1.699747
C        0.048951    2.439538    1.465334
H        0.957277    3.031071    1.593608
H       -0.820840    3.097771    1.530759
H       -0.009449    1.659413    2.225687
Ni      -1.620766    0.124196   -0.230828
H       -2.926732    1.272951   -0.348581
C       -3.216050   -0.909294   -0.324365
C       -3.778352    0.464814   -0.401479
H       -3.415486   -1.473537    0.587213
H       -3.257650   -1.516344   -1.228334
H       -4.403387    0.754527    0.446302
H       -4.249970    0.716341   -1.354150

14
Ni-O-t_031, G=-885.601105 a.u.
C       -2.450912    0.070835   -0.000001
H       -3.509243   -0.156667   -0.000007
C       -1.963994    1.299874    0.000024
H       -2.503249    2.237200    0.000026
F       -0.590734    1.498580    0.000026
Cl      -1.394094   -1.326738    0.000017
Ni       0.641828   -0.065877   -0.000048
H        1.787319   -1.321283    0.000250
C        2.320681    0.797628    0.000002
C        2.743728   -0.615269    0.000042
H        2.442342    1.374543    0.917668
H        2.442405    1.374618   -0.917606
H        3.244300   -0.957338    0.908766
H        3.244110   -0.957603   -0.908684

14
Ni-O-t_032, G=-823.858004 a.u.
C       -2.366967   -0.043634    0.000030
H       -3.432964   -0.260874    0.000053
C       -2.009300    1.236231    0.000050
H       -2.570584    2.157479    0.000071
F       -0.614101    1.526485    0.000017
S       -1.253858   -1.400323   -0.000007
Ni       0.556908   -0.037952   -0.000051
H        1.643601   -1.299911    0.000019
C        2.276848    0.814627   -0.000033
C        2.633271   -0.615924    0.000117
H        2.454468    1.379943    0.914778
H        2.454479    1.379791   -0.914939
H        3.121453   -0.987291    0.904150
H        3.121668   -0.987473   -0.903726

18
Ni-O-t_033, G=-863.499928 a.u.
C       -2.143406    0.810802   -0.184387
H       -3.221221    0.895291   -0.285648
C       -1.424883    1.877363    0.131096
H       -1.739372    2.894689    0.321860
F       -0.041661    1.765573    0.253335
S       -1.378635   -0.752544   -0.572937
C       -2.009188   -1.825436    0.786173
H       -1.573591   -2.813459    0.619482
H       -1.714838   -1.437484    1.761725
H       -3.095708   -1.893502    0.703898
Ni       0.777953   -0.025817   -0.062640
H        1.625808   -1.457171   -0.303530
C        2.601506    0.423703    0.242102
C        2.716203   -1.003991   -0.085068
H        2.744474    0.731115    1.278447
H        2.931800    1.153373   -0.497837
H        3.036672   -1.655464    0.731002
H        3.215014   -1.238596   -1.027985

18
Ni-O-t_034, G=-495.466380 a.u.
C       -2.185048   -0.337652    0.000193
H       -3.270413   -0.229012    0.000457
C       -1.537688   -1.672893    0.000042
H       -2.126377   -2.596524    0.000056
N       -1.364700    0.650866   -0.000011
O       -0.303096   -1.728481   -0.000120
C       -1.861183    2.021110    0.000125
H       -1.462799    2.531546    0.883778
H       -1.463034    2.531623   -0.883592
H       -2.954161    2.072367    0.000263
Ni       0.540812    0.000475   -0.000227
H        1.417346    1.464832   -0.000306
C        2.360210   -0.508663    0.000534
C        2.495807    0.962244   -0.000026
H        2.607922   -1.048894   -0.913409
H        2.607247   -1.048002    0.915194
H        2.923450    1.397508   -0.905963
H        2.923169    1.398181    0.905725

22
Ni-O-t_035, G=-801.487593 a.u.
C       -1.855205    1.317871   -0.000229
H       -2.783489    1.882162   -0.000497
C       -0.596848    2.051220   -0.000151
H       -0.631037    3.142896   -0.000190
N        0.553040    1.455539   -0.000016
C       -3.354515   -1.171557   -0.000090
H       -3.440650   -1.810280   -0.885927
H       -3.440974   -1.810261    0.885727
H       -4.161792   -0.434901   -0.000249
C        1.766273    2.275285    0.000153
H        2.362342    2.039606    0.886304
H        2.362601    2.039602   -0.885820
H        1.526129    3.343386    0.000119
P       -1.713579   -0.350974    0.000193
Ni       0.600037   -0.479597    0.000095
H        0.766732   -2.197368    0.000191
C        2.471587   -0.812561   -0.000291
C        1.946640   -2.198578   -0.000075
H        2.946630   -0.456025    0.913363
H        2.946218   -0.456148   -0.914207
H        2.155741   -2.774027    0.904579
H        2.155339   -2.774157   -0.904740

18
Ni-O-t_036, G=-818.440734 a.u.
C        1.998968   -1.207422   -0.000036
H        2.860143   -1.873863   -0.000099
C        2.212564    0.235088   -0.000044
H        3.230911    0.627800   -0.000097
N        1.182109    1.011861    0.000018
C        1.372988    2.457989    0.000033
H        0.878165    2.875185   -0.884326
H        0.878099    2.875177    0.884359
H        2.429754    2.742439    0.000070
S        0.477093   -1.834872    0.000047
Ni      -0.588456    0.096796   -0.000009
H       -1.672575    1.501428   -0.000033
C       -2.355202   -0.586275   -0.000027
C       -2.658697    0.872164    0.000003
H       -2.578077   -1.143352    0.910908
H       -2.578004   -1.143287   -0.911023
H       -3.151778    1.236921    0.904002
H       -3.151840    1.236937   -0.903957

18
Ni-O-t_037, G=-880.640037 a.u.
C        2.243152   -0.926357    0.002655
H        3.098685   -1.570944   -0.107243
C        2.139153    0.424200   -0.046150
H        3.081321    0.980322   -0.076434
N        0.981134    1.115752   -0.071696
C        1.059515    2.560454    0.062397
H        0.282174    3.045084   -0.541784
H        0.927806    2.901919    1.102810
H        2.029029    2.947061   -0.286347
Cl       0.668556   -1.793756    0.042585
Ni      -0.605625    0.044952   -0.011106
H       -1.684455    1.359140    0.026531
C       -2.351944   -0.739047   -0.025423
C       -2.674345    0.710545    0.008946
H       -2.584542   -1.313923    0.871495
H       -2.583180   -1.270214   -0.949249
H       -3.169143    1.062184    0.917912
H       -3.166754    1.105541   -0.883347

18
Ni-O-t_038, G=-520.262199 a.u.
C        1.816402   -1.529427    0.054205
H        2.350969   -2.451039   -0.095118
C        2.144003   -0.224565   -0.042807
H        3.206062    0.033458   -0.062572
N        1.209670    0.753595   -0.115982
C        1.646513    2.122964    0.065906
H        0.982063    2.807898   -0.474868
H        1.655960    2.441517    1.123298
H        2.663478    2.277791   -0.327880
F        0.387736   -1.746506    0.058264
Ni      -0.530660   -0.027683   -0.015991
H       -1.400603    1.410999    0.015675
C       -2.362120   -0.573098   -0.009489
C       -2.481859    0.902559    0.019559
H       -2.647286   -1.111276    0.895142
H       -2.666217   -1.076246   -0.928014
H       -2.900450    1.330434    0.934065
H       -2.920451    1.364361   -0.868734

26
Ni-O-t_039, G=-554.955039 a.u.
C       -0.680831    1.992930   -0.001781
H       -0.787000    3.081360    0.019545
C       -1.787127    1.207163    0.033710
H       -2.813071    1.562627    0.036128
N        0.567795    1.475531   -0.085852
N       -1.556347   -0.234809    0.009108
C        1.720656    2.334659    0.050431
H        2.499369    2.062053   -0.672684
H        1.447076    3.384466   -0.136187
H        2.176579    2.286790    1.053701
C       -2.159428   -0.842450   -1.201230
H       -1.967349   -1.921743   -1.222164
H       -3.248182   -0.680707   -1.219106
H       -1.719524   -0.378249   -2.085920
C       -2.113764   -0.876739    1.223603
H       -3.200821   -0.715194    1.287133
H       -1.922863   -1.956343    1.206467
H       -1.641329   -0.437637    2.104472
Ni       0.500705   -0.371530   -0.021088
H        0.544146   -2.152591    0.009744
C        2.320151   -0.856982   -0.004703
C        1.703321   -2.227501    0.017397
H        2.858963   -0.563174    0.897864
H        2.863725   -0.595207   -0.914168
H        1.891706   -2.806284    0.926437
H        1.900841   -2.838853   -0.868161

22
Ni-O-t_040, G=-535.523767 a.u.
C        1.780252    1.294070   -0.182290
H        2.375983    2.186021   -0.308654
C        2.160702    0.009515   -0.009106
H        3.226276   -0.232568    0.002060
N        1.242860   -0.977992    0.167442
C        1.703448   -2.347890    0.079719
H        1.033800   -3.011475    0.640810
H        1.753072   -2.732742   -0.955470
H        2.710053   -2.462528    0.513522
O        0.364813    1.474063   -0.306029
C       -0.122150    2.670819    0.316914
H        0.403120    3.530381   -0.115829
H       -1.186876    2.740874    0.096659
H        0.047506    2.642532    1.399067
Ni      -0.504634   -0.238966   -0.030598
H       -1.296464   -1.741752    0.048112
C       -2.373443    0.183058   -0.059916
C       -2.395373   -1.304045    0.009800
H       -2.722909    0.626036   -0.994040
H       -2.744023    0.708278    0.822702
H       -2.792929   -1.813315   -0.872280
H       -2.815986   -1.728410    0.925483

26
Ni-O-t_041, G=-841.600215 a.u.
C       -0.138254    2.269725    0.000096
H       -0.376756    3.340545    0.000126
C        1.194737    1.886340    0.000105
H        2.002487    2.610010    0.000201
N       -1.166680    1.414838    0.000061
C       -2.517491    1.942224   -0.000099
H       -3.082057    1.611324    0.885159
H       -2.523764    3.042646    0.000141
H       -3.081727    1.611719   -0.885721
C        2.422822   -0.414178    1.437738
H        2.557529   -1.500959    1.419309
H        3.407446    0.067354    1.416886
H        1.914953   -0.136623    2.365271
C        2.422726   -0.414022   -1.437884
H        3.407381    0.067446   -1.417005
H        2.557365   -1.500814   -1.419631
H        1.914830   -0.136289   -2.365349
P        1.396608    0.137050   -0.000006
Ni      -0.682574   -0.462087    0.000015
H       -2.371535   -1.159570    0.000072
C       -0.509568   -2.351996   -0.000026
C       -2.016989   -2.257806    0.000039
H       -0.075309   -2.788802    0.902164
H       -0.075407   -2.788744   -0.902292
H       -2.496770   -2.661097    0.896586
H       -2.496840   -2.661051   -0.896493

22
Ni-O-t_042, G=-858.534100 a.u.
C       -2.272830    0.028267   -0.360018
H       -3.294935   -0.186871   -0.642670
C       -1.784216    1.290546   -0.116290
H       -2.500812    2.118929   -0.076140
N       -0.486806    1.575570    0.054160
C       -0.112718    2.931080    0.410723
H        0.224291    3.009621    1.456848
H        0.709452    3.292852   -0.223032
H       -0.954153    3.629054    0.286726
S       -1.068268   -1.247450   -0.493493
C       -1.197474   -2.176021    1.102954
H       -2.154227   -2.704118    1.114597
H       -0.378037   -2.899103    1.143549
H       -1.141428   -1.484965    1.945516
Ni       0.680336    0.050786   -0.098414
H        2.167192    0.934104    0.191252
C        2.084424   -1.231275   -0.214067
C        2.871476    0.008532    0.076968
H        2.221142   -1.662436   -1.206613
H        2.085138   -1.990066    0.571282
H        3.537836    0.334488   -0.726412
H        3.397094    0.009948    1.035839

22
Ni-O-t_043, G=-920.302300 a.u.
C       -1.785968    1.554323    0.000393
H       -2.456470    2.404062    0.000732
C       -2.136900    0.275845    0.000442
H       -3.195251    0.014654    0.000737
N       -1.190636   -0.822493   -0.000048
C       -1.427821   -1.653640   -1.225468
H       -0.742216   -2.503873   -1.215100
H       -2.458582   -2.029228   -1.247296
H       -1.245453   -1.048369   -2.115676
C       -1.426837   -1.654024    1.225315
H       -0.740764   -2.503878    1.214468
H       -1.244421   -1.048839    2.115572
H       -2.457374   -2.030191    1.247519
Cl      -0.076475    2.007997   -0.000161
Ni       0.723587   -0.087593   -0.000085
H        1.515402   -1.597078   -0.000153
C        2.586319    0.312978    0.000122
C        2.620485   -1.165296   -0.000060
H        2.889248    0.823965    0.914277
H        2.889316    0.824193   -0.913885
H        3.022451   -1.626334    0.904974
H        3.022534   -1.626089   -0.905181

22
Ni-O-t_044, G=-559.931804 a.u.
C       -1.434259    1.835333   -0.000017
H       -1.854203    2.831054   -0.000022
C       -2.025313    0.652596   -0.000015
H       -3.111508    0.581132   -0.000015
N       -1.249319   -0.572612    0.000001
C       -1.585482   -1.366144   -1.224716
H       -1.008401   -2.293515   -1.213739
H       -2.654648   -1.612214   -1.247177
H       -1.329920   -0.788213   -2.115075
C       -1.585497   -1.366113    1.224734
H       -1.008423   -2.293489    1.213785
H       -1.329940   -0.788161    2.115081
H       -2.654665   -1.612175    1.247192
F       -0.041325    1.868830   -0.000017
Ni       0.707048    0.034078    0.000009
H        1.466658   -1.464978    0.000041
C        2.564457    0.426710    0.000027
C        2.590563   -1.045427   -0.000036
H        2.852574    0.944078    0.915692
H        2.852621    0.944155   -0.915580
H        2.976506   -1.517398    0.906247
H        2.976364   -1.517361   -0.906397

22
Ni-O-t_045, G=-535.561805 a.u.
C       -1.200639    1.866805    0.000243
H       -1.649626    2.865464    0.000422
C       -1.982398    0.765302    0.000349
H       -3.069291    0.768164    0.000557
O        0.116689    1.837968    0.000054
N       -1.294680   -0.522433    0.000036
C       -1.636943   -1.302339   -1.213095
H       -1.355950   -0.726207   -2.096842
H       -1.097365   -2.256197   -1.212983
H       -2.717055   -1.510273   -1.253903
C       -1.636719   -1.303202    1.212664
H       -1.355451   -0.727764    2.096776
H       -2.716847   -1.511037    1.253579
H       -1.097254   -2.257122    1.211707
Ni       0.671997    0.081930   -0.000038
H        1.376914   -1.528530    0.000018
C        2.539442    0.334609   -0.000114
C        2.487548   -1.160556    0.000131
H        2.904618    0.812796    0.908834
H        2.904938    0.812313   -0.909200
H        2.881816   -1.643088    0.899158
H        2.882148   -1.642996   -0.898804

26
Ni-O-t_046, G=-575.208426 a.u.
C       -0.839815    1.975790   -0.082408
H       -0.971758    3.051323   -0.119815
C       -1.821885    1.083109   -0.017536
H       -2.866926    1.383064   -0.004635
O        0.470006    1.526375   -0.150814
N       -1.509660   -0.334636    0.020368
C       -2.111425   -1.009006   -1.170711
H       -1.693986   -0.576849   -2.082329
H       -1.880009   -2.076392   -1.133707
H       -3.201640   -0.882374   -1.178670
C        1.509196    2.500806    0.141377
H        1.326401    3.396439   -0.457059
H        1.504268    2.735277    1.208744
H        2.450229    2.041309   -0.150410
C       -2.064144   -0.933673    1.272504
H       -1.836643   -2.002335    1.290911
H       -1.610094   -0.449424    2.139410
H       -3.152948   -0.801973    1.316242
Ni       0.533360   -0.404959   -0.021305
H        0.642610   -2.095183    0.059468
C        2.393693   -0.782191   -0.040093
C        1.829710   -2.148733    0.030456
H        2.908269   -0.412302    0.847698
H        2.866704   -0.487705   -0.977832
H        2.030799   -2.697007    0.953576
H        1.986255   -2.772167   -0.852663

30
Ni-O-t_047, G=-881.264131 a.u.
C        0.150106   -2.124622    0.000126
H       -0.087604   -3.189280    0.000195
C        1.403869   -1.673250    0.000132
H        2.228821   -2.383298    0.000207
N       -1.031881   -1.256606    0.000015
P        1.667918    0.124851   -0.000002
C       -1.835181   -1.592047   -1.221418
H       -2.062327   -2.665615   -1.243724
H       -2.768185   -1.029133   -1.200344
H       -1.265713   -1.325913   -2.113561
C       -1.835382   -1.591984    1.221332
H       -2.768386   -1.029079    1.200072
H       -2.062525   -2.665551    1.243657
H       -1.266064   -1.325797    2.113555
C        2.755951    0.458031   -1.451600
H        3.008563    1.522972   -1.476352
H        3.682704   -0.121872   -1.392154
H        2.232959    0.205568   -2.378196
C        2.755889    0.458248    1.451592
H        3.682634   -0.121682    1.392286
H        3.008520    1.523188    1.476182
H        2.232846    0.205945    2.378204
Ni      -0.545242    0.676855   -0.000037
H       -0.238346    2.344801   -0.000044
C       -2.277949    1.510606    0.000017
C       -1.381189    2.685189   -0.000023
H       -2.844748    1.324997    0.912142
H       -2.844822    1.324960   -0.912055
H       -1.406899    3.297655    0.904149
H       -1.406934    3.297634   -0.904207

22
Ni-O-t_048, G=-858.550479 a.u.
C       -1.657038    1.628237    0.000018
H       -2.348469    2.469429    0.000037
C       -2.144551    0.380606    0.000029
H       -3.209829    0.149776    0.000054
N       -1.244249   -0.768277   -0.000000
C       -1.487567   -1.586583   -1.215508
H       -0.823443   -2.456981   -1.216948
H       -2.529521   -1.939205   -1.250536
H       -1.287950   -0.977027   -2.098920
C       -1.487588   -1.586670    1.215443
H       -0.823502   -2.457097    1.216804
H       -1.287938   -0.977194    2.098904
H       -2.529557   -1.939250    1.250451
S        0.056562    2.012002   -0.000016
Ni       0.686216   -0.066223    0.000023
H        1.501452   -1.695274    0.000002
C        2.547996    0.239038    0.000006
C        2.575004   -1.266122   -0.000018
H        2.916223    0.721255    0.906066
H        2.916212    0.721276   -0.906046
H        3.009770   -1.715328    0.897773
H        3.009728   -1.715279   -0.897854

26
Ni-O-t_049, G=-898.202696 a.u.
C       -0.597807    2.144024   -0.199032
H       -0.652990    3.227034   -0.260058
C       -1.670158    1.387734    0.026938
H       -2.654801    1.834040    0.170582
N       -1.613443   -0.063191    0.086552
C       -2.411555   -0.625041   -1.050274
H       -2.393478   -1.715891   -0.991237
H       -3.453650   -0.283822   -1.002457
H       -1.971031   -0.304669   -1.996316
C       -2.209830   -0.510174    1.383835
H       -2.205010   -1.601934    1.421624
H       -1.617445   -0.115349    2.211832
H       -3.244996   -0.157565    1.480218
S        0.976962    1.379422   -0.554985
C        2.032502    2.036486    0.800986
H        1.620482    1.782632    1.777944
H        3.018260    1.584743    0.672380
H        2.113130    3.119294    0.681622
Ni       0.341404   -0.662194   -0.064253
H        0.030969   -2.366096    0.226977
C        2.027224   -1.526942   -0.141842
C        1.148677   -2.700202    0.133425
H        2.703026   -1.226876    0.660156
H        2.487874   -1.480370   -1.128824
H        1.315032   -3.183921    1.098779
H        1.093692   -3.433541   -0.674462

18
Ni-O-t_050, G=-782.065828 a.u.
C       -0.920516    2.056661   -0.000006
H       -1.151958    3.128314   -0.000036
C       -2.000998    1.085548    0.000003
H       -3.031600    1.428561    0.000030
O        0.287521    1.734721    0.000010
P       -1.467564   -0.509729   -0.000048
C       -2.871636   -1.682114    0.000035
H       -3.832300   -1.161874    0.000011
H       -2.798836   -2.326059   -0.884328
H       -2.798818   -2.325940    0.884484
Ni       0.808565   -0.114893    0.000014
H        1.513972   -1.673277    0.000002
C        2.683538    0.179711    0.000008
C        2.642700   -1.294283   -0.000021
H        2.969912    0.695339    0.916323
H        2.969930    0.695368   -0.916286
H        3.017350   -1.774205    0.906914
H        3.017300   -1.774186   -0.906986

14
Ni-O-t_051, G=-799.005496 a.u.
C       -1.770603    1.373361   -0.000009
H       -2.393761    2.274487   -0.000046
C       -2.398267    0.032137    0.000021
H       -3.484466   -0.046487    0.000049
O       -0.539103    1.492020   -0.000009
S       -1.446245   -1.298467   -0.000007
Ni       0.567024   -0.064833    0.000003
H        1.699491   -1.347145   -0.000004
C        2.273312    0.766011    0.000011
C        2.667456   -0.655054   -0.000009
H        2.397679    1.342697    0.916731
H        2.397719    1.342730   -0.916681
H        3.164013   -1.005197    0.907809
H        3.163995   -1.005189   -0.907839

14
Ni-O-t_052, G=-861.255261 a.u.
C       -2.410683    0.188596   -0.000016
H       -3.475548    0.021173   -0.000074
C       -1.730939    1.352545   -0.000019
H       -2.322352    2.274695   -0.000059
O       -0.430417    1.522154    0.000034
Cl      -1.433694   -1.309788    0.000016
Ni       0.568937   -0.017657   -0.000004
H        1.681035   -1.383938   -0.000116
C        2.285067    0.726172    0.000015
C        2.643482   -0.726203   -0.000015
H        2.486472    1.289142    0.910871
H        2.486495    1.289170   -0.910817
H        3.154060   -1.076731    0.900812
H        3.154172   -1.076604   -0.900829

14
Ni-O-t_053, G=-500.881490 a.u.
C       -2.367289   -0.459217    0.000127
H       -3.306326   -0.986185    0.000140
C       -2.043519    0.840890    0.000010
H       -2.842571    1.586568    0.000005
O       -0.805201    1.308133   -0.000073
F       -1.252329   -1.345673    0.000072
Ni       0.388945   -0.077252   -0.000111
H        1.636770   -1.346971   -0.000289
C        2.023320    0.814185    0.000244
C        2.524609   -0.602084    0.000016
H        2.184240    1.393067    0.909738
H        2.184608    1.393457   -0.908936
H        3.071212   -0.897033    0.899770
H        3.071444   -0.896513   -0.899766

18
Ni-O-t_054, G=-516.140266 a.u.
C       -1.572831   -1.543278    0.025968
H       -2.154239   -2.468302    0.060057
C       -2.182915   -0.372508   -0.233610
H       -3.221716   -0.192917   -0.478629
O       -0.271297   -1.667067    0.235020
O       -1.312727    0.747785   -0.352030
C       -1.767903    1.905726    0.358264
H       -2.750103    2.206923   -0.024701
H       -1.841483    1.701806    1.432767
H       -1.048002    2.705978    0.169789
Ni       0.539048   -0.045274   -0.037419
H        1.465003    1.452788   -0.274140
C        2.341201   -0.516768    0.138138
C        2.503223    0.951296   -0.127366
H        2.678492   -1.195121   -0.645741
H        2.594819   -0.864639    1.139632
H        3.008616    1.199754   -1.064824
H        2.922802    1.528845    0.701227

22
Ni-O-t_055, G=-822.198942 a.u.
C        0.590459    2.193348   -0.000049
H        0.707168    3.285074   -0.000039
C        1.702939    1.394712   -0.000112
H        2.702595    1.818932   -0.000148
O       -0.655432    1.801783    0.000008
C        2.206371   -1.129530    1.436343
H        1.808369   -0.714446    2.366733
H        2.042601   -2.212951    1.437878
H        3.284509   -0.936547    1.397949
C        2.206738   -1.129881   -1.436037
H        1.809004   -0.715018   -2.366641
H        3.284871   -0.936922   -1.397392
H        2.042935   -2.213296   -1.437346
P        1.336427   -0.343871   -0.000061
Ni      -0.940599   -0.039695   -0.000026
H       -1.428083   -1.682855   -0.000094
C       -2.846937    0.003431   -0.000034
C       -2.596369   -1.457538    0.000009
H       -3.239422    0.449440   -0.912819
H       -3.239456    0.449564    0.912674
H       -2.910307   -1.991512   -0.900985
H       -2.910153   -1.991441    0.901097

18
Ni-O-t_056, G=-839.141759 a.u.
C        2.115421    0.848377   -0.224242
H        3.169299    1.018106   -0.406930
C        1.250346    1.828695    0.158604
H        1.643398    2.836367    0.341146
O       -0.038594    1.711019    0.333620
S        1.427665   -0.736166   -0.595641
C        1.853426   -1.759630    0.881550
H        1.499497   -1.275658    1.793697
H        1.376731   -2.737205    0.761152
H        2.937370   -1.890277    0.923500
Ni      -0.719852    0.043171   -0.075292
H       -1.552927   -1.450687   -0.418809
C       -2.542648    0.388413    0.264765
C       -2.621457   -1.039588   -0.156038
H       -2.949969    1.133865   -0.417482
H       -2.731798    0.611386    1.314354
H       -3.158982   -1.222815   -1.090305
H       -2.941184   -1.738987    0.621314

18
Ni-O-t_057, G=-900.882682 a.u.
C       -2.098039   -1.138926   -0.000079
H       -2.896211   -1.867203   -0.000113
C       -2.243064    0.181651   -0.000270
H       -3.220037    0.653823   -0.000445
O       -1.155537    1.022444   -0.000368
C       -1.460763    2.449538    0.000422
H       -2.023561    2.697401    0.903121
H       -0.502923    2.965977   -0.000572
H       -2.025632    2.697924   -0.900837
Cl      -0.474073   -1.835849    0.000187
Ni       0.665871    0.105190   -0.000051
H        1.676738    1.495067   -0.000181
C        2.438735   -0.553856    0.000070
C        2.697324    0.905364   -0.000104
H        2.656125   -1.106095   -0.914634
H        2.656104   -1.105868    0.914916
H        3.166704    1.295361   -0.906061
H        3.166693    1.295563    0.905772

18
Ni-O-t_058, G=-540.508033 a.u.
C       -1.732850   -1.578582    0.004349
H       -2.245780   -2.527380    0.013451
C       -2.201483   -0.341432   -0.073681
H       -3.258453   -0.108988   -0.134017
O       -1.308026    0.706417   -0.115113
C       -1.862377    2.034751    0.111720
H       -2.202602    2.118312    1.146531
H       -1.054694    2.737105   -0.086556
H       -2.683688    2.202330   -0.588857
F       -0.341432   -1.716324    0.071080
Ni       0.607244    0.014289   -0.011913
H        1.514366    1.448331   -0.078926
C        2.407541   -0.540097    0.044433
C        2.581005    0.924319   -0.036950
H        2.652396   -1.135021   -0.836288
H        2.629242   -1.031269    0.992643
H        3.026476    1.297531   -0.961795
H        3.005997    1.400774    0.849322

26
Ni-O-t_059, G=-861.843075 a.u.
C       -0.322814    2.189244   -0.052738
H       -0.171156    3.264466   -0.073808
C       -1.512068    1.585597   -0.023857
H       -2.410620    2.196829   -0.028534
O        0.861806    1.462626   -0.080668
C       -2.588695   -0.733495   -1.426441
H       -2.107306   -0.429275   -2.359920
H       -2.698147   -1.822738   -1.429798
H       -3.583263   -0.279467   -1.370134
C        2.075105    2.253140    0.084027
H        2.043210    3.098585   -0.607047
H        2.147389    2.596085    1.119044
H        2.907082    1.600804   -0.164382
C       -2.558823   -0.681036    1.483668
H       -2.669348   -1.769288    1.527447
H       -2.058180   -0.345262    2.395965
H       -3.553852   -0.227457    1.431945
P       -1.550022   -0.227423    0.009419
Ni       0.727182   -0.503796   -0.011767
H        0.687629   -2.166744    0.028820
C        2.576006   -1.039541   -0.019539
C        1.883997   -2.333673    0.016940
H        3.093552   -0.717826    0.884321
H        3.069598   -0.757102   -0.949765
H        2.002367   -2.913687    0.934704
H        1.979582   -2.952726   -0.877679

18
Ni-O-t_060, G=-839.132377 a.u.
C       -2.016137   -1.157454   -0.080287
H       -2.847817   -1.855899   -0.127933
C       -2.258148    0.146424   -0.235678
H       -3.220436    0.612333   -0.419731
O       -1.167949    1.039139   -0.261371
C       -1.438490    2.308914    0.348152
H       -1.620758    2.193345    1.422167
H       -0.563676    2.938909    0.178109
H       -2.312553    2.766845   -0.129151
S       -0.407216   -1.831281    0.166792
Ni       0.607296    0.074899   -0.043561
H        1.702005    1.546144   -0.191380
C        2.377507   -0.531583    0.057141
C        2.675420    0.939005   -0.101100
H        2.667094   -1.167817   -0.779662
H        2.637619   -0.969016    1.021607
H        3.204288    1.197034   -1.023085
H        3.168094    1.396497    0.761674

22
Ni-O-t_061, G=-878.784524 a.u.
C       -2.172672   -0.534583   -0.277514
H       -3.112842   -1.057338   -0.412293
C       -2.129424    0.774833   -0.027756
H       -3.012957    1.398804    0.067287
O       -0.927144    1.424010    0.140840
C       -0.991254    2.874500    0.245056
H       -1.683513    3.149462    1.044373
H        0.014566    3.207929    0.494272
H       -1.307573    3.296492   -0.711831
S       -0.662341   -1.449395   -0.528036
C       -0.659592   -2.591595    0.917670
H       -1.508282   -3.271492    0.816485
H        0.269802   -3.162564    0.862902
H       -0.716242   -2.036997    1.854482
Ni       0.706556    0.217405   -0.055088
H        1.956318    1.440201    0.226494
C        2.356154   -0.681090   -0.166249
C        2.849172    0.702393    0.108744
H        2.547372   -1.084020   -1.161055
H        2.493087   -1.415882    0.628447
H        3.412203    1.157430   -0.709321
H        3.364812    0.822128    1.064376

18
Ni-O-t_062, G=-1105.040341 a.u.
C       -1.289955    1.979590    0.000058
H       -1.726442    2.978941    0.000078
C       -2.171989    0.854968    0.000092
H       -3.245634    1.027091    0.000223
S        0.379743    1.918949    0.000005
P       -1.454906   -0.677365   -0.000129
C       -2.731936   -1.987102    0.000114
H       -3.740687   -1.567215    0.000262
H       -2.597178   -2.620940   -0.884445
H       -2.596900   -2.620881    0.884674
Ni       0.779191   -0.289096   -0.000083
H        1.474836   -1.911384   -0.000052
C        2.670945   -0.061557    0.000111
C        2.590336   -1.544555    0.000104
H        3.005842    0.430202    0.913661
H        3.005945    0.430196   -0.913407
H        2.972945   -2.021051    0.905654
H        2.973202   -2.021035   -0.905348

22
Ni-O-t_063, G=-1206.939170 a.u.
C       -1.088302    2.207978    0.000060
H       -1.333203    3.263907    0.000098
C       -1.929285    1.180630    0.000068
H       -2.995028    1.407992    0.000129
P       -1.352168   -0.554875   -0.000004
C       -2.191897   -1.310164   -1.456320
H       -1.961066   -2.379878   -1.486142
H       -3.277648   -1.185784   -1.395056
H       -1.827065   -0.850962   -2.379268
C       -2.191914   -1.310259    1.456252
H       -1.961067   -2.379971    1.486020
H       -1.827110   -0.851104    2.379234
H       -3.277666   -1.185893    1.394971
Cl       0.684137    1.979238   -0.000031
Ni       0.919341   -0.273754   -0.000003
H        1.346258   -1.889514   -0.000020
C        2.849989   -0.283589    0.000016
C        2.539025   -1.717883    0.000019
H        3.238913    0.157806    0.917140
H        3.238990    0.157814   -0.917071
H        2.810321   -2.261737    0.907457
H        2.810343   -2.261776   -0.907390

22
Ni-O-t_064, G=-1145.186326 a.u.
C       -0.967065    2.195850    0.000067
H       -1.257565    3.247589    0.000102
C       -1.921759    1.237556    0.000089
H       -2.979703    1.494207    0.000140
P       -1.362920   -0.470689    0.000004
C       -2.203610   -1.281408   -1.438840
H       -1.976431   -2.352882   -1.453523
H       -3.290470   -1.151442   -1.389585
H       -1.835641   -0.835234   -2.367256
C       -2.203639   -1.281582    1.438729
H       -1.976467   -2.353059    1.453282
H       -1.835687   -0.835527    2.367209
H       -3.290499   -1.151602    1.389471
S        0.771392    1.947137   -0.000029
Ni       0.894012   -0.246317    0.000007
H        1.344734   -1.945663    0.000020
C        2.802782   -0.287135    0.000012
C        2.502970   -1.749019   -0.000002
H        3.236944    0.125115    0.910002
H        3.236962    0.125136   -0.909960
H        2.817497   -2.284595    0.899948
H        2.817451   -2.284577   -0.899978

26
Ni-O-t_065, G=-1184.837982 a.u.
C       -0.374451    2.272935   -0.200209
H       -0.270359    3.354884   -0.252791
C       -1.546219    1.657239   -0.015546
H       -2.451455    2.254208    0.092760
P       -1.629790   -0.166633    0.063627
C       -2.768357   -0.649177   -1.304892
H       -2.932955   -1.730950   -1.270236
H       -3.734401   -0.142639   -1.212824
H       -2.320299   -0.397567   -2.270137
C       -2.599784   -0.513647    1.592890
H       -2.769300   -1.592066    1.674742
H       -2.043386   -0.183016    2.474408
H       -3.569683   -0.006330    1.568181
S        1.142085    1.366605   -0.529859
C        2.248004    2.041067    0.773491
H        3.226947    1.582628    0.621544
H        2.330793    3.121075    0.630751
H        1.867436    1.809845    1.768880
Ni       0.581142   -0.719619   -0.059732
H        0.385920   -2.401886    0.193397
C        2.356759   -1.454831   -0.109480
C        1.541868   -2.668174    0.123011
H        2.975951   -1.108257    0.717799
H        2.825217   -1.346067   -1.087046
H        1.697531   -3.154431    1.088631
H        1.536649   -3.388745   -0.697816

14
Ni-O-t_066, G=-1184.231505 a.u.
C        2.345723    0.564336   -0.000012
H        3.333536    1.024426   -0.000005
C        2.324693   -0.772620   -0.000047
H        3.149897   -1.470290   -0.000090
S        0.991091    1.663173    0.000074
Cl       0.739268   -1.609148    0.000046
Ni      -0.669076    0.124319   -0.000083
H       -1.846956    1.327061    0.000379
C       -2.342752   -0.824452    0.000078
C       -2.781916    0.588330   -0.000017
H       -2.502066   -1.396754    0.913756
H       -2.501948   -1.396918   -0.913520
H       -3.299194    0.921105    0.902940
H       -3.298638    0.921610   -0.903102

18
Ni-O-t_067, G=-1162.123308 a.u.
C        2.300219    0.232723   -0.305607
C        2.182278   -1.077767   -0.008965
S        0.830976    1.211085   -0.542102
S        0.702498   -1.961544    0.257569
C        0.885410    2.329815    0.918962
H        1.766574    2.970689    0.834516
H       -0.016983    2.945212    0.899215
H        0.928549    1.745406    1.838982
H        3.245766    0.727552   -0.505867
H        3.097613   -1.664454    0.071437
Ni      -0.741869   -0.243858   -0.057365
H       -2.108852   -1.268441    0.233528
C       -2.276344    0.893339   -0.198825
C       -2.913056   -0.421586    0.102298
H       -2.436712    1.294002   -1.199939
H       -2.345935    1.653586    0.580936
H       -3.528310   -0.833090   -0.701836
H       -3.436009   -0.474230    1.060604

18
Ni-O-t_068, G=-1223.870519 a.u.
C        2.278415    0.465048   -0.223031
H        3.356312    0.361358   -0.321937
C        1.765090    1.665196    0.025266
H        2.326148    2.585167    0.139774
S        1.307744   -0.992219   -0.540768
C        1.876410   -2.116921    0.802472
H        1.336175   -3.056039    0.662762
H        2.946152   -2.297393    0.679381
H        1.661474   -1.693489    1.783948
Cl       0.022054    1.930453    0.202486
Ni      -0.802179   -0.152559   -0.072371
H       -1.633332   -1.622702   -0.233002
C       -2.650477    0.279428    0.163298
C       -2.724063   -1.174335   -0.068232
H       -2.996840    0.941560   -0.630254
H       -2.840273    0.646567    1.171870
H       -3.207210   -1.477430   -0.999754
H       -3.058662   -1.768642    0.785005

20
Ni-O-t_069, G=-1039.224608 a.u.
C        1.232764   -0.728253   -0.000027
C        1.435302    0.643617   -0.000015
C        2.732560    1.146806    0.000018
C        3.798992    0.243658    0.000037
C        3.571408   -1.134955    0.000024
C        2.268072   -1.641240   -0.000008
H        2.902325    2.218170    0.000029
H        4.814047    0.626609    0.000062
H        4.407757   -1.825835    0.000038
H        2.057983   -2.705412   -0.000020
F       -0.081712   -1.209714   -0.000063
Cl       0.036545    1.729370   -0.000029
Ni      -1.620728    0.025103    0.000017
H       -3.022511    0.986409    0.000201
C       -3.056761   -1.199131    0.000008
C       -3.791517    0.080467    0.000008
H       -3.047036   -1.789062    0.917238
H       -3.047067   -1.789117   -0.917186
H       -4.358041    0.298745    0.908106
H       -4.357844    0.298940   -0.908165

22
Ni-O-t_070, G=-1015.921535 a.u.
C       -3.549647    1.167218   -0.000008
C       -4.176617   -0.103139   -0.000043
C       -3.571531   -1.342009   -0.000046
C       -2.209596    1.497272    0.000018
C       -2.187285   -1.626894   -0.000009
C       -1.042487    0.673297    0.000021
C       -1.134568   -0.749656    0.000027
H       -4.227983    2.016737   -0.000006
H       -5.263197   -0.093685   -0.000068
H       -4.223351   -2.210783   -0.000074
H       -1.988554    2.561721    0.000034
H       -1.901314   -2.675770   -0.000007
F        0.089503   -1.390301    0.000078
S        0.480694    1.468351    0.000011
Ni       1.851302   -0.215709    0.000013
H        3.114973   -1.500361   -0.000056
C        3.502053    0.662498   -0.000059
C        3.996812   -0.752689   -0.000041
H        3.654735    1.241824    0.910813
H        3.654653    1.241774   -0.910978
H        4.542074   -1.038952    0.902330
H        4.542082   -1.038964   -0.902404

20
Ni-O-t_071, G=-977.470833 a.u.
C        1.245668   -0.702524   -0.000004
C        1.340236    0.686398   -0.000003
C        2.660095    1.183316    0.000032
C        3.758202    0.324894    0.000053
C        3.589450   -1.064131    0.000043
C        2.297425   -1.596200    0.000013
H        2.803853    2.259538    0.000040
H        4.760072    0.745484    0.000078
H        4.447652   -1.728624    0.000060
H        2.107997   -2.664673    0.000004
F       -0.057739   -1.254575   -0.000037
S       -0.087005    1.727250   -0.000037
Ni      -1.552066    0.011359   -0.000062
H       -2.886671    1.004712    0.000069
C       -3.045343   -1.196799   -0.000028
C       -3.704285    0.121366    0.000210
H       -3.094851   -1.787069    0.914960
H       -3.094988   -1.786847   -0.915153
H       -4.260891    0.378246    0.904446
H       -4.261266    0.378438   -0.903744

24
Ni-O-t_072, G=-1017.120313 a.u.
C        1.235620   -0.875361    0.149954
C        1.400392    0.454084   -0.222244
C        2.707916    0.898517   -0.460375
C        3.782400    0.022910   -0.297277
C        3.565513   -1.303527    0.086781
C        2.268791   -1.775168    0.314188
H        2.874980    1.923393   -0.777341
H        4.791841    0.375585   -0.481364
H        4.404260   -1.981905    0.204312
H        2.066997   -2.800362    0.604968
F       -0.070124   -1.341684    0.369082
S       -0.023383    1.524855   -0.439614
C       -0.016189    2.496303    1.128760
H        0.891859    3.100800    1.162233
H       -0.887738    3.154359    1.088799
H       -0.074489    1.841143    1.998984
Ni      -1.591138   -0.160659   -0.086996
H       -2.984279    0.704167   -0.460867
C       -3.012031   -1.409014    0.110871
C       -3.750418   -0.204430   -0.295315
H       -3.087836   -1.737015    1.147933
H       -2.903482   -2.217317   -0.612719
H       -4.407159    0.229816    0.461766
H       -4.219815   -0.242619   -1.280785

26
Ni-O-t_073, G=-1072.707570 a.u.
C        4.203091   -0.030275    0.000028
C        3.640545   -1.274711    0.000066
C        2.252083   -1.601139    0.000032
C        3.518064    1.221295   -0.000055
C        1.159097   -0.785712   -0.000003
C        2.181546    1.510507   -0.000071
C        0.999565    0.664632   -0.000003
H        5.288171    0.023949    0.000051
H        4.310651   -2.129548    0.000118
H        2.038409   -2.666902    0.000040
H        4.168493    2.092788   -0.000114
H        1.959475    2.570250   -0.000144
N       -0.219244    1.173672    0.000037
C       -0.388972    2.633004    0.000040
H        0.053660    3.093429   -0.892109
H       -1.452534    2.868433    0.000281
H        0.054061    3.093488    0.891960
Cl      -0.390433   -1.687076   -0.000043
Ni      -1.794863    0.016337    0.000002
H       -3.003208    1.211163    0.000022
C       -3.453306   -0.929387   -0.000013
C       -3.927208    0.471765    0.000026
H       -3.598917   -1.506953    0.913124
H       -3.598935   -1.506908   -0.913177
H       -4.449048    0.792018    0.904627
H       -4.449078    0.792066   -0.904540

26
Ni-O-t_074, G=-712.344065 a.u.
C        4.058773   -0.291088   -0.000037
C        3.415459   -1.497239   -0.000084
C        2.007117   -1.725841   -0.000037
C        3.471136    1.012118    0.000078
C        1.007664   -0.812973    0.000004
C        2.161205    1.409528    0.000101
C        0.936630    0.635409   -0.000001
H        5.144878   -0.313957   -0.000069
H        4.028250   -2.393718   -0.000151
H        1.677022   -2.761632   -0.000038
H        4.190173    1.827951    0.000165
H        2.008889    2.482472    0.000221
N       -0.269698    1.167943   -0.000060
C       -0.421127    2.625283   -0.000066
H        0.030946    3.078848   -0.891247
H       -1.482656    2.871491   -0.000590
H        0.030066    3.078725    0.891625
F       -0.266892   -1.390719    0.000047
Ni      -1.760015   -0.096360    0.000011
H       -3.078802    0.936895   -0.000134
C       -3.278501   -1.240504    0.000085
C       -3.921057    0.084109   -0.000070
H       -3.331494   -1.831327    0.915211
H       -3.331459   -1.831543   -0.914902
H       -4.469665    0.351073    0.905857
H       -4.469623    0.350868   -0.906082

34
Ni-O-t_075, G=-747.028713 a.u.
C        3.325305   -1.278596   -0.701853
C        1.961946   -1.527812   -0.339174
C        0.973052   -0.669913    0.045866
C        4.046743   -0.130974   -0.548364
C        1.048350    0.794713    0.132477
C        3.581999    1.102907    0.003364
C        2.309865    1.493349    0.304347
H        3.852935   -2.142663   -1.096883
H        1.691168   -2.575104   -0.406037
H        5.095061   -0.161073   -0.832504
H        4.353594    1.847854    0.184404
C       -0.159752    2.883135    0.218662
H        0.471179    3.366074   -0.537525
H       -1.188025    3.212525    0.067055
H        0.158352    3.231956    1.210296
H        2.212630    2.500459    0.696100
C       -0.690505   -2.520734   -0.178833
H       -0.575945   -2.490385   -1.263405
H       -0.054305   -3.306475    0.244494
H       -1.725255   -2.751859    0.067412
C       -0.471095   -1.276051    1.898880
H       -0.256845   -0.304250    2.344412
H       -1.485907   -1.578295    2.162454
H        0.243370   -2.017996    2.274570
N       -0.105353    1.424202    0.117911
N       -0.366999   -1.185746    0.398398
Ni      -1.623154    0.235831   -0.125039
H       -2.754304    1.470063   -0.549220
C       -3.257775   -0.662566   -0.470958
C       -3.669746    0.749941   -0.700787
H       -3.693193   -1.156388    0.400057
H       -3.234880   -1.305873   -1.351751
H       -4.387360    1.152625    0.017863
H       -3.957819    0.991943   -1.726625

24
Ni-O-t_076, G=-649.062505 a.u.
C        3.471950   -1.111196   -0.000002
C        2.257084   -1.723833   -0.000018
C        1.075050   -0.907719   -0.000012
C        1.211830    0.596544   -0.000005
C        2.544891    1.169459    0.000023
C        3.616131    0.337733    0.000026
H        4.376998   -1.711732   -0.000005
H        2.139425   -2.801839   -0.000032
H        2.682058    2.243775    0.000058
H        4.620310    0.749855    0.000052
O       -0.084478   -1.389108   -0.000015
N        0.059668    1.201817   -0.000016
C       -0.077678    2.650668   -0.000025
H       -0.660392    2.937665   -0.882822
H       -0.659995    2.937718    0.883021
H        0.868251    3.194452   -0.000261
Ni      -1.458546   -0.088434    0.000003
H       -2.802494    0.971407   -0.000001
C       -2.978079   -1.210097    0.000017
C       -3.629306    0.118059    0.000009
H       -3.022817   -1.802820    0.913630
H       -3.022822   -1.802836   -0.913585
H       -4.186165    0.371482    0.904888
H       -4.186171    0.371465   -0.904872

26
Ni-O-t_077, G=-687.981192 a.u.
C       -3.321314   -1.519532    0.000018
C       -1.943774   -1.745896    0.000009
C       -0.859426   -0.851067    0.000004
C       -4.023073   -0.320313   -0.000003
C       -0.931440    0.630829   -0.000003
C       -3.468944    0.967123   -0.000046
C       -2.144759    1.377677   -0.000054
H       -3.928807   -2.423260    0.000040
H       -1.620535   -2.783942    0.000008
H       -5.108167   -0.383622    0.000006
H       -4.191659    1.782120   -0.000077
O        0.329964   -1.361086   -0.000027
N        0.275687    1.193919    0.000054
H       -2.012663    2.454620   -0.000093
C        0.399935    2.641533    0.000071
H       -0.062465    3.099015   -0.888127
H       -0.062621    3.099014    0.888188
H        1.458433    2.911451    0.000159
Ni       1.699158   -0.119671    0.000013
H        3.054975    0.944663    0.000042
C        3.222832   -1.246991    0.000053
C        3.870674    0.095153   -0.000133
H        3.321957   -1.839930   -0.909421
H        3.322137   -1.839611    0.909723
H        4.439406    0.345281   -0.900036
H        4.439788    0.345130    0.899575

30
Ni-O-t_078, G=-727.613087 a.u.
C        3.463465   -1.313963   -0.103173
C        2.062592   -1.568396   -0.053048
C        1.002130   -0.706435    0.011841
C        4.117363   -0.113849   -0.066326
C        0.984155    0.760398    0.024641
C        3.521189    1.173538    0.028740
C        2.201585    1.537281    0.067631
H        4.078447   -2.207113   -0.171425
H        1.819269   -2.623314   -0.077020
H        5.202561   -0.138155   -0.105661
H        4.223542    2.002714    0.072902
O       -0.292179   -1.215723    0.061530
N       -0.208844    1.326131    0.012089
H        2.035043    2.605027    0.140631
C       -0.333422    2.785106    0.020351
H       -1.388830    3.053098   -0.027964
H        0.081241    3.222862    0.937626
H        0.168708    3.240838   -0.842383
C       -0.514077   -2.650379    0.127436
H       -0.005854   -3.058064    1.004208
H       -1.587787   -2.774008    0.223290
H       -0.159215   -3.121244   -0.792392
Ni      -1.711810    0.108517   -0.006164
H       -2.933816    1.270952   -0.066101
C       -3.339403   -0.880062   -0.040573
C       -3.844722    0.509845   -0.085975
H       -3.525385   -1.437681    0.878987
H       -3.461693   -1.476997   -0.945715
H       -4.403824    0.840798    0.792120
H       -4.337519    0.806165   -1.014640

34
Ni-O-t_079, G=-1033.672045 a.u.
C       -3.664687    1.114892   -0.258721
C       -2.263832    1.384950   -0.137233
C       -1.184127    0.554244   -0.006476
C       -4.287972   -0.094393   -0.163726
C       -1.144318   -0.912918    0.040073
C       -3.674287   -1.362212    0.086280
C       -2.357275   -1.707629    0.179022
H       -4.292113    1.987343   -0.421099
H       -2.035316    2.449006   -0.170086
H       -5.370668   -0.104845   -0.257589
H       -4.373530   -2.185061    0.217425
C        0.139789   -2.957566    0.022474
H       -0.462405   -3.418231   -0.770199
H        1.177119   -3.251565   -0.137031
H       -0.177652   -3.371150    0.988975
H       -2.185872   -2.757300    0.385265
C        0.606428    2.571771   -1.245820
H        0.478496    2.091052   -2.219489
H       -0.144921    3.358887   -1.127619
H        1.599370    3.030920   -1.214601
C        0.538013    2.271268    1.658526
H        0.402636    1.596374    2.508023
H        1.512066    2.760610    1.756352
H       -0.247162    3.034136    1.674495
N        0.046266   -1.492221   -0.000089
P        0.507609    1.310152    0.088612
Ni       1.695631   -0.442135   -0.043526
H        2.917880   -1.794409   -0.154226
C        3.414814    0.352104   -0.098050
C        3.832293   -1.092340   -0.171318
H        3.707651    0.879575    0.811305
H        3.614551    0.943737   -0.993019
H        4.410480   -1.437708    0.689162
H        4.324691   -1.371351   -1.106074

24
Ni-O-t_080, G=-972.035473 a.u.
C        1.281862   -0.843763   -0.000004
C        1.258121    0.649679   -0.000003
C        2.533765    1.347723    0.000009
C        3.694525    0.644003    0.000017
C        3.699862   -0.799723    0.000013
C        2.536419   -1.518519    0.000004
H        2.559918    2.429388    0.000016
H        4.644964    1.168210    0.000028
H        4.654001   -1.318116    0.000019
H        2.546040   -2.603406    0.000003
N        0.071469    1.203572   -0.000011
C       -0.127504    2.647412   -0.000023
H        0.787835    3.239427   -0.000064
H       -0.721671    2.909888   -0.883460
H       -0.721613    2.909912    0.883447
S       -0.167482   -1.699565   -0.000019
Ni      -1.504461    0.022573   -0.000001
H       -2.819330    1.232027    0.000025
C       -3.133658   -0.941902    0.000007
C       -3.681883    0.446202    0.000030
H       -3.264770   -1.528567    0.909979
H       -3.264788   -1.528544   -0.909977
H       -4.232637    0.719548    0.903057
H       -4.232665    0.719566   -0.902975

26
Ni-O-t_081, G=-1010.956628 a.u.
C        4.194131   -0.045884    0.000089
C        3.596558   -1.290644    0.000227
C        2.228255   -1.616181    0.000127
C        3.526563    1.193179   -0.000188
C        1.078224   -0.829587   -0.000035
C        2.177481    1.482639   -0.000248
C        1.009459    0.645807   -0.000036
H        5.280743   -0.013547    0.000160
H        4.267061   -2.148049    0.000406
H        2.022860   -2.684676    0.000202
H        4.175065    2.068013   -0.000375
H        1.964351    2.545088   -0.000505
N       -0.214063    1.169225    0.000079
C       -0.372137    2.620363    0.000174
H        0.075298    3.088337   -0.889172
H       -1.435894    2.864516    0.000331
H        0.075562    3.088239    0.889434
S       -0.438592   -1.688980   -0.000175
Ni      -1.757598    0.000949    0.000037
H       -3.063184    1.240279    0.000239
C       -3.411183   -0.929573   -0.000013
C       -3.934997    0.478836    0.000013
H       -3.601967   -1.506529    0.905776
H       -3.602001   -1.506496   -0.905814
H       -4.491848    0.761747    0.898021
H       -4.491520    0.761855   -0.898162

30
Ni-O-t_082, G=-1050.602942 a.u.
C       -4.197017    0.061254   -0.346993
C       -3.592207   -1.121935   -0.657659
C       -2.210758   -1.460210   -0.505728
C       -3.577728    1.226967    0.204173
C       -1.136523   -0.689917   -0.153617
C       -2.258659    1.516883    0.401471
C       -1.056726    0.750795    0.102833
H       -5.271713    0.123724   -0.495748
H       -4.223212   -1.921844   -1.035189
H       -1.982078   -2.501212   -0.724633
H       -4.269708    2.012525    0.499304
H       -2.069458    2.488537    0.843696
N        0.138052    1.309026    0.114354
C        0.259949    2.753442    0.346062
H        0.005797    3.020622    1.380554
H        1.292103    3.056768    0.171321
H       -0.380042    3.330892   -0.331608
S        0.455764   -1.565533   -0.119485
C        0.506739   -2.133327    1.635230
H        1.482894   -2.601225    1.780207
H        0.386554   -1.293306    2.320414
H       -0.281728   -2.873631    1.783984
Ni       1.727051    0.199336   -0.147457
H        2.915856    1.482908   -0.245967
C        3.405663   -0.649292   -0.420334
C        3.834443    0.779137   -0.408779
H        3.471213   -1.171904   -1.374836
H        3.735040   -1.262092    0.420270
H        4.229002    1.149777   -1.357765
H        4.480420    1.060603    0.426123

24
Ni-O-t_083, G=-1034.246955 a.u.
C        1.389117   -0.781993    0.000002
C        1.223844    0.625365   -0.000078
C        2.459200    1.338308   -0.000037
C        3.685867    0.682144    0.000010
C        3.777131   -0.713384    0.000056
C        2.594250   -1.458515    0.000065
H        2.438990    2.422064   -0.000038
H        4.595324    1.278451    0.000029
H        4.739082   -1.215379    0.000105
H        2.611608   -2.544298    0.000125
N       -0.018164    1.180734   -0.000077
C       -0.082060    2.631922    0.000040
H        0.398831    3.077465   -0.887091
H       -1.126802    2.955536   -0.000163
H        0.398460    3.077328    0.887443
Cl      -0.143029   -1.728955    0.000073
Ni      -1.528392    0.010336   -0.000121
H       -2.702975    1.243121    0.001066
C       -3.214950   -0.895095   -0.000121
C       -3.642105    0.528291    0.000287
H       -3.408666   -1.463722    0.910105
H       -3.408319   -1.463169   -0.910767
H       -4.161960    0.863903    0.901247
H       -4.161721    0.864141   -0.900723

32
Ni-O-t_084, G=-708.562476 a.u.
C       -2.555576   -1.177446    0.000142
C       -1.302908   -0.576921   -0.000013
C       -1.141887    0.835604   -0.000099
C       -2.336608    1.606691    0.000062
C       -3.585622    0.992702    0.000227
C       -3.717228   -0.398912    0.000263
H       -2.636925   -2.262417    0.000188
H       -2.274741    2.689014    0.000052
H       -4.476462    1.617318    0.000340
H       -4.695545   -0.869284    0.000398
C        0.286001    2.780747   -0.000198
H        1.346841    3.031651   -0.000514
H       -0.170541    3.252492   -0.887487
H       -0.169980    3.252296    0.887489
C        0.048738   -2.202417    1.217874
H        1.011890   -2.723568    1.223443
H       -0.019367   -1.561692    2.099303
H       -0.754376   -2.950660    1.259048
N        0.123562    1.342943   -0.000352
N       -0.054835   -1.359454   -0.000118
C        0.048654   -2.202101   -1.218342
H        1.011830   -2.723205   -1.224146
H       -0.754439   -2.950362   -1.259632
H       -0.019560   -1.561144   -2.099592
Ni       1.435914    0.043002   -0.000015
H        2.751635   -1.150158    0.000075
C        3.044703    1.024223    0.000299
C        3.609709   -0.367113    0.000320
H        3.215915    1.606065    0.907489
H        3.216257    1.606178   -0.906750
H        4.171348   -0.640768    0.898304
H        4.171690   -0.640575   -0.897509

26
Ni-O-t_085, G=-687.981192 a.u.
C       -3.321314   -1.519532    0.000018
C       -1.943774   -1.745896    0.000009
C       -0.859426   -0.851067    0.000004
C       -4.023073   -0.320313   -0.000003
C       -0.931440    0.630829   -0.000003
C       -3.468944    0.967123   -0.000046
C       -2.144759    1.377677   -0.000053
H       -3.928807   -2.423260    0.000039
H       -1.620535   -2.783942    0.000008
H       -5.108167   -0.383622    0.000006
H       -4.191660    1.782120   -0.000076
O        0.329964   -1.361086   -0.000027
N        0.275687    1.193919    0.000053
C        0.399935    2.641533    0.000071
H       -0.062621    3.099014    0.888188
H        1.458433    2.911451    0.000158
H       -0.062465    3.099015   -0.888127
H       -2.012663    2.454620   -0.000093
Ni       1.699158   -0.119670    0.000013
H        3.054975    0.944663    0.000042
C        3.222832   -1.246991    0.000053
C        3.870674    0.095153   -0.000133
H        3.321957   -1.839930   -0.909421
H        3.322137   -1.839611    0.909723
H        4.439406    0.345281   -0.900036
H        4.439788    0.345130    0.899575

28
Ni-O-t_086, G=-689.138064 a.u.
C        2.382214   -1.443780    0.000060
C        1.225771   -0.688416    0.000036
C        1.205149    0.732448    0.000009
C        2.474483    1.359574   -0.000013
C        3.651506    0.607246    0.000009
C        3.623893   -0.785424    0.000047
H        2.345442   -2.527917    0.000084
H        2.531358    2.442582   -0.000044
H        4.606892    1.126903   -0.000007
H        4.541559   -1.365022    0.000061
C       -0.037516    2.788736   -0.000073
H       -1.072997    3.143248    0.000004
H        0.458057    3.221149    0.886655
H        0.457894    3.221041   -0.886946
C       -0.211474   -2.666103   -0.000154
H       -1.278588   -2.874701   -0.000200
H        0.256878   -3.085992   -0.896748
H        0.256838   -3.086228    0.896350
N       -0.014809    1.341560    0.000022
O       -0.075450   -1.243495    0.000038
Ni      -1.454970    0.101399   -0.000005
H       -2.661201    1.285418   -0.000106
C       -3.102166   -0.873940    0.000079
C       -3.577234    0.535291    0.000038
H       -3.294970   -1.445286    0.910125
H       -3.295058   -1.445369   -0.909897
H       -4.106643    0.857171    0.900596
H       -4.106801    0.857075   -0.900462

32
Ni-O-t_087, G=-995.192903 a.u.
C        2.776717    0.838804   -0.000001
C        1.451843    0.393288   -0.000001
C        1.125687   -1.002242   -0.000000
C        2.236723   -1.898396   -0.000000
C        3.543945   -1.428687   -0.000001
C        3.840925   -0.059667   -0.000001
H        2.979693    1.909065   -0.000002
H        2.068331   -2.968179   -0.000001
H        4.356241   -2.152958   -0.000001
H        4.868403    0.290886   -0.000002
C       -0.403769   -2.848880    0.000002
H       -1.470607   -3.062215    0.000013
H        0.033569   -3.337709   -0.887117
H        0.033587   -3.337709    0.887111
C        0.202810    2.624101    1.442699
H       -0.617049    3.350493    1.458022
H        0.170008    2.041398    2.367777
H        1.154451    3.165012    1.401041
N       -0.180889   -1.412353   -0.000000
C        0.202821    2.624124   -1.442682
H       -0.617036    3.350518   -1.457998
H        1.154464    3.165031   -1.401009
H        0.170023    2.041437   -2.367771
P        0.015031    1.479009   -0.000002
Ni      -1.566276   -0.138882   -0.000003
H       -2.888467    0.965691   -0.000011
C       -3.141020   -1.222364    0.000001
C       -3.734576    0.140942   -0.000003
H       -3.261690   -1.807916    0.911362
H       -3.261692   -1.807924   -0.911353
H       -4.294186    0.409494    0.900211
H       -4.294191    0.409488   -0.900216

26
Ni-O-t_088, G=-1010.956628 a.u.
C        3.526562    1.193179   -0.000189
C        4.194131   -0.045884    0.000090
C        3.596558   -1.290644    0.000229
C        2.177481    1.482639   -0.000250
C        2.228255   -1.616181    0.000128
C        1.009459    0.645807   -0.000036
C        1.078224   -0.829587   -0.000035
H        4.175065    2.068013   -0.000378
H        5.280743   -0.013546    0.000162
H        4.267062   -2.148049    0.000409
H        1.964350    2.545088   -0.000509
H        2.022860   -2.684676    0.000203
S       -0.438592   -1.688980   -0.000177
N       -0.214063    1.169225    0.000080
C       -0.372137    2.620363    0.000174
H        0.075294    3.088337   -0.889174
H       -1.435894    2.864517    0.000336
H        0.075567    3.088239    0.889433
Ni      -1.757598    0.000949    0.000037
H       -3.063182    1.240279    0.000239
C       -3.411183   -0.929573   -0.000013
C       -3.934997    0.478837    0.000014
H       -3.601968   -1.506530    0.905775
H       -3.602002   -1.506495   -0.905815
H       -4.491844    0.761748    0.898024
H       -4.491521    0.761857   -0.898159

28
Ni-O-t_089, G=-1012.137194 a.u.
C       -1.370076   -0.643853   -0.216914
C       -1.265053    0.759267    0.027234
C       -2.509115    1.447693    0.138981
C       -3.720197    0.780564   -0.000027
C       -3.784420   -0.594948   -0.259318
C       -2.587840   -1.301681   -0.375338
H       -2.512731    2.514731    0.330666
H       -4.642455    1.351009    0.088932
H       -4.738541   -1.098875   -0.376358
H       -2.596512   -2.368297   -0.589716
N       -0.035479    1.331267    0.128614
C        0.008579    2.760550    0.380377
H       -0.486485    3.041714    1.325630
H        1.049039    3.091571    0.449970
H       -0.469669    3.348795   -0.421495
S        0.178043   -1.531790   -0.362634
C        0.295863   -2.364094    1.277674
H       -0.485940   -3.124733    1.337310
H        1.278555   -2.837856    1.339427
H        0.174610   -1.633949    2.079044
Ni       1.491159    0.203214   -0.111175
H        2.689925    1.478462    0.024551
C        3.191811   -0.641069   -0.298900
C        3.615620    0.783137   -0.111180
H        3.381135   -1.068517   -1.284589
H        3.463748   -1.325917    0.507326
H        4.109879    1.236797   -0.974621
H        4.181628    0.981443    0.803131

28
Ni-O-t_090, G=-1073.915737 a.u.
C        1.380908   -0.888652    0.000079
C        1.318661    0.505090   -0.000010
C        2.536336    1.197813   -0.000299
C        3.749968    0.511863   -0.000461
C        3.772006   -0.883963   -0.000327
C        2.575138   -1.599965   -0.000061
H        2.540057    2.283156   -0.000412
H        4.679573    1.071617   -0.000691
H        4.715335   -1.420274   -0.000449
H        2.569362   -2.684704    0.000014
N        0.028319    1.210405    0.000215
C       -0.091843    2.061844   -1.226894
H       -1.063972    2.560583   -1.219805
H        0.692453    2.826026   -1.261901
H       -0.013960    1.429909   -2.113985
C       -0.091826    2.060978    1.227949
H       -1.063991    2.559657    1.221303
H       -0.013826    1.428411    2.114579
H        0.692420    2.825185    1.263454
Cl      -0.145202   -1.817403    0.000327
Ni      -1.545291   -0.100363   -0.000018
H       -2.780379    1.081727   -0.000541
C       -3.185528   -1.069389   -0.000324
C       -3.688530    0.322867   -0.000640
H       -3.315229   -1.649908    0.913229
H       -3.314724   -1.650125   -0.913810
H       -4.218482    0.630621    0.903656
H       -4.218041    0.630370   -0.905280

28
Ni-O-t_091, G=-713.549820 a.u.
C        1.217188   -0.955587    0.000089
C        1.262559    0.431893   -0.000013
C        2.531897    1.021931   -0.000175
C        3.676691    0.223103   -0.000234
C        3.574756   -1.171013   -0.000126
C        2.319996   -1.785350    0.000040
H        2.629913    2.102944   -0.000254
H        4.654342    0.693696   -0.000365
H        4.469018   -1.785383   -0.000173
H        2.198826   -2.863065    0.000123
N        0.003914    1.183778    0.000088
C       -0.098658    2.036022   -1.225711
H       -1.061687    2.552131   -1.218207
H        0.701327    2.784418   -1.257485
H       -0.031601    1.404319   -2.113890
C       -0.098565    2.035749    1.226093
H       -1.061574    2.551899    1.218765
H       -0.031482    1.403840    2.114123
H        0.701459    2.784098    1.257990
F       -0.055645   -1.546145    0.000243
Ni      -1.490127   -0.215174    0.000010
H       -2.817054    0.820225   -0.000240
C       -3.005012   -1.358805   -0.000093
C       -3.654504   -0.035960   -0.000297
H       -3.050583   -1.949754    0.915139
H       -3.050345   -1.949912   -0.915233
H       -4.205974    0.226263    0.905369
H       -4.205707    0.226116   -0.906167

30
Ni-O-t_092, G=-727.630303 a.u.
C        3.349922   -1.647816    0.000013
C        1.996236   -1.858568    0.000065
C        0.897507   -0.926460    0.000040
C        4.072671   -0.423737   -0.000077
C        1.036020    0.520908    0.000000
C        3.560001    0.849652   -0.000112
C        2.197316    1.253682   -0.000064
H        3.960960   -2.547173    0.000039
H        1.651495   -2.889411    0.000125
H        5.155702   -0.513813   -0.000119
H        4.278647    1.664670   -0.000178
O       -0.269970   -1.437668    0.000066
N       -0.256888    1.228353    0.000045
C       -0.417294    2.065364   -1.227019
H       -0.310358    1.436408   -2.113374
H       -1.416515    2.506617   -1.219983
H        0.320239    2.876572   -1.268448
H        2.065498    2.333175   -0.000085
C       -0.417280    2.065192    1.227233
H       -1.416481    2.506490    1.220252
H       -0.310379    1.436102    2.113497
H        0.320296    2.876354    1.268785
Ni      -1.697528   -0.252471   -0.000011
H       -3.103994    0.727288   -0.000104
C       -3.143598   -1.462812   -0.000071
C       -3.874658   -0.171207   -0.000100
H       -3.172978   -2.058453    0.911917
H       -3.172915   -2.058444   -0.912068
H       -4.450777    0.045271    0.902570
H       -4.450741    0.045214   -0.902807

28
Ni-O-t_093, G=-689.171843 a.u.
C        3.508497   -1.214463    0.000106
C        2.245848   -1.795553   -0.000005
C        1.083248   -0.990785   -0.000035
C        1.260497    0.411949    0.000031
C        2.531026    0.988396    0.000141
C        3.666495    0.178298    0.000181
H        4.387501   -1.855017    0.000132
H        2.118861   -2.874085   -0.000059
H        2.641052    2.070846    0.000192
H        4.656674    0.623891    0.000266
O       -0.126019   -1.527626   -0.000066
N        0.018963    1.202448   -0.000048
C       -0.084843    2.045451    1.217227
H        0.719725    2.792350    1.259584
H       -1.047370    2.567470    1.219568
H       -0.019488    1.406054    2.099944
C       -0.084574    2.045416   -1.217374
H        0.719963    2.792359   -1.259546
H       -0.018961    1.406000   -2.100059
H       -1.047129    2.567385   -1.219976
Ni      -1.435050   -0.248105   -0.000179
H       -2.812900    0.838096    0.000134
C       -2.962076   -1.352111    0.000050
C       -3.620378   -0.009314    0.000417
H       -3.056706   -1.945628    0.909239
H       -3.057193   -1.945381   -0.909255
H       -4.194474    0.231349    0.899836
H       -4.195157    0.231427   -0.898549

32
Ni-O-t_094, G=-728.819880 a.u.
C       -2.374585    1.580495   -0.000122
C       -1.218660    0.803471    0.000060
C       -1.283819   -0.594787    0.000021
C       -2.534906   -1.213457   -0.000181
C       -3.701733   -0.448632   -0.000359
C       -3.617450    0.942607   -0.000333
H       -2.327197    2.662168   -0.000112
H       -2.604071   -2.296813   -0.000210
H       -4.669065   -0.939761   -0.000523
H       -4.519772    1.545598   -0.000478
C        0.077955   -2.203118   -1.224847
H        1.039315   -2.722968   -1.218916
H       -0.723836   -2.949437   -1.259642
H        0.012657   -1.569981   -2.112141
C        0.205683    2.794205    0.000397
H        1.272543    2.996212    0.000711
H       -0.258384    3.203772   -0.900063
H       -0.258886    3.203676    0.900640
N       -0.025777   -1.352101    0.000201
C        0.077855   -2.202654    1.225588
H       -0.723966   -2.948929    1.260609
H        1.039203   -2.722531    1.219932
H        0.012508   -1.569173    2.112633
O        0.069395    1.351246    0.000299
Ni       1.466167    0.028617   -0.000013
H        2.721753   -1.112898   -0.000296
C        3.068317    1.048493   -0.000347
C        3.612274   -0.328837   -0.000483
H        3.198618    1.630200    0.913262
H        3.198209    1.630226   -0.913997
H        4.148896   -0.626328    0.903285
H        4.148500   -0.626307   -0.904492

36
Ni-O-t_095, G=-1034.871466 a.u.
C        1.235219   -0.894534   -0.000000
C        1.472945    0.488138   -0.000020
C        2.795360    0.960989   -0.000049
C        3.869255    0.076322   -0.000049
C        3.624978   -1.298765   -0.000016
C        2.317979   -1.782475    0.000008
H        2.985266    2.030886   -0.000068
H        4.887279    0.452892   -0.000070
H        4.453126   -2.000759   -0.000010
H        2.158497   -2.855417    0.000034
N       -0.157263   -1.428561    0.000014
P        0.024454    1.595233    0.000013
C       -0.359463   -2.270237   -1.225697
H        0.367749   -3.087686   -1.264770
H       -1.364214   -2.690467   -1.206687
H       -0.240538   -1.646027   -2.113389
C       -0.359442   -2.270243    1.225724
H       -1.364209   -2.690441    1.206748
H        0.367746   -3.087716    1.264762
H       -0.240466   -1.646046    2.113417
C        0.236350    2.713317   -1.451639
H       -0.583604    3.438416   -1.472190
H        1.184648    3.257916   -1.401812
H        0.207885    2.132311   -2.377706
C        0.236473    2.713382    1.451598
H        1.184757    3.257995    1.401661
H       -0.583492    3.438467    1.472195
H        0.208102    2.132413    2.377690
Ni      -1.565881   -0.005261    0.000075
H       -2.812345    1.138119    0.000069
C       -3.199712   -1.032000   -0.000136
C       -3.712037    0.353038   -0.000023
H       -3.350199   -1.609484    0.911559
H       -3.350069   -1.609263   -0.911993
H       -4.242365    0.660464    0.904231
H       -4.242300    0.660584   -0.904275

30
Ni-O-t_096, G=-1050.597532 a.u.
C        3.608260   -1.422751   -0.000033
C        2.267528   -1.729354    0.000011
C        1.095235   -0.902311    0.000021
C        4.237036   -0.153060   -0.000078
C        1.115728    0.539363    0.000005
C        3.617299    1.073441   -0.000076
C        2.227974    1.356930   -0.000032
H        4.278975   -2.278337   -0.000036
H        2.038817   -2.792373    0.000037
H        5.323833   -0.155626   -0.000113
H        4.262878    1.947524   -0.000108
N       -0.202393    1.215097    0.000048
C       -0.368369    2.051551   -1.230446
H       -0.256662    1.419826   -2.114098
H       -1.370797    2.484969   -1.225336
H        0.359770    2.870468   -1.275179
H        2.014562    2.422282   -0.000028
C       -0.368370    2.051352    1.230679
H       -1.370791    2.484787    1.225635
H       -0.256679    1.419480    2.114229
H        0.359790    2.870243    1.275548
S       -0.388879   -1.762288    0.000058
Ni      -1.762286   -0.122210   -0.000021
H       -3.114481    1.047852   -0.000115
C       -3.359345   -1.134241   -0.000032
C       -3.951790    0.239944   -0.000139
H       -3.491592   -1.721767    0.908569
H       -3.491530   -1.721887   -0.908564
H       -4.515267    0.495132    0.900650
H       -4.515135    0.495036   -0.901037

28
Ni-O-t_097, G=-1012.156635 a.u.
C        1.311625   -0.930120   -0.000009
C        1.336622    0.475528    0.000064
C        2.550878    1.169380    0.000067
C        3.761807    0.479820    0.000030
C        3.750155   -0.918811   -0.000019
C        2.544622   -1.611724   -0.000034
H        2.558369    2.256425    0.000101
H        4.699936    1.026943    0.000038
H        4.686483   -1.471066   -0.000047
H        2.537971   -2.697995   -0.000070
N        0.053244    1.205717    0.000064
C       -0.066228    2.047844   -1.220372
H       -1.040532    2.546092   -1.223452
H        0.718738    2.814746   -1.263442
H        0.012627    1.407530   -2.101121
C       -0.066545    2.047952    1.220388
H       -1.040883    2.546138    1.223200
H        0.012157    1.407733    2.101220
H        0.718361    2.814909    1.263548
S       -0.212387   -1.831319   -0.000009
Ni      -1.513322   -0.115905   -0.000042
H       -2.851241    1.127098   -0.000719
C       -3.152681   -1.050858    0.000325
C       -3.705534    0.350013   -0.000251
H       -3.330353   -1.630511    0.906605
H       -3.330552   -1.631438   -0.905322
H       -4.270432    0.618384    0.897397
H       -4.270482    0.617310   -0.898186

32
Ni-O-t_098, G=-1051.813568 a.u.
C        1.361236    0.738039   -0.218984
C        1.354403   -0.642676    0.019585
C        2.577615   -1.308328    0.157400
C        3.779361   -0.607988    0.060643
C        3.776992    0.766246   -0.188035
C        2.566661    1.438944   -0.338763
H        2.601450   -2.378125    0.338896
H        4.718707   -1.140623    0.170698
H        4.712175    1.309975   -0.275463
H        2.555689    2.503209   -0.554819
N        0.077276   -1.373379    0.101655
C       -0.044892   -2.070318    1.419448
H       -1.011633   -2.577613    1.466128
H        0.745551   -2.816757    1.556616
H        0.017098   -1.335344    2.224665
C       -0.013522   -2.370929   -1.011384
H       -0.977743   -2.882328   -0.954491
H        0.065208   -1.851982   -1.968851
H        0.784692   -3.119036   -0.943954
S       -0.199604    1.607372   -0.445508
C       -0.281522    2.646588    1.073471
H        0.527499    3.378706    1.036127
H       -1.242113    3.165246    1.045875
H       -0.204296    2.034516    1.972628
Ni      -1.509132   -0.097116   -0.090258
H       -2.755266   -1.331273    0.104522
C       -3.174671    0.797358   -0.232817
C       -3.656700   -0.599668   -0.019864
H       -3.346215    1.228467   -1.219318
H       -3.363079    1.502907    0.577659
H       -4.185392   -1.038098   -0.869543
H       -4.203678   -0.760510    0.912178

22
Ni-O-t_099, G=-1053.312569 a.u.
C        3.240888   -1.631521    0.000003
C        4.081971   -0.487749    0.000028
C        3.702980    0.833770    0.000037
C        1.871259   -1.715662   -0.000021
C        2.390811    1.371382    0.000023
C        0.857648   -0.692751   -0.000037
C        1.182459    0.720901   -0.000013
H        3.760551   -2.586496    0.000004
H        5.150114   -0.687436    0.000042
H        4.498107    1.573976    0.000060
H        1.434254   -2.710871   -0.000035
H        2.339497    2.457096    0.000040
O       -0.349724   -1.093567   -0.000066
Cl      -0.243916    1.778081   -0.000035
Ni      -1.850380    0.010365    0.000019
H       -3.311193    0.920421   -0.000023
C       -3.222494   -1.269016    0.000031
C       -4.022433   -0.018276    0.000014
H       -3.199789   -1.861507    0.914184
H       -3.199784   -1.861524   -0.914110
H       -4.607625    0.160421    0.904880
H       -4.607647    0.160381   -0.904846

22
Ni-O-t_100, G=-692.950570 a.u.
C       -3.245592    1.417881   -0.000056
C       -4.004730    0.216990   -0.000143
C       -3.544992   -1.080582   -0.000127
C       -1.883618    1.608571    0.000050
C       -2.200055   -1.527820   -0.000024
C       -0.819658    0.648701    0.000095
C       -1.065864   -0.771486    0.000064
H       -3.835596    2.331128   -0.000078
H       -5.083543    0.346341   -0.000227
H       -4.292743   -1.868290   -0.000198
H       -1.518732    2.632394    0.000106
H       -2.035935   -2.602735   -0.000014
O        0.384627    1.070327    0.000200
F        0.114175   -1.484527    0.000152
Ni       1.807219   -0.126834    0.000057
H        3.165251   -1.208829   -0.000044
C        3.310855    0.976653   -0.000188
C        3.970266   -0.359974   -0.000196
H        3.361700    1.569409    0.913051
H        3.361471    1.569311   -0.913503
H        4.535983   -0.596378    0.903851
H        4.535753   -0.596485   -0.904360

26
Ni-O-t_101, G=-708.218135 a.u.
C        3.281051   -1.598614    0.000054
C        4.031444   -0.399441    0.000040
C        3.546240    0.888871    0.000014
C        1.917235   -1.778499    0.000023
C        2.203834    1.339675    0.000004
C        0.848173   -0.829839   -0.000041
C        1.033352    0.616582   -0.000009
H        3.866777   -2.514651    0.000087
H        5.111882   -0.512549    0.000054
H        4.286872    1.683985    0.000008
H        1.549413   -2.801146    0.000031
H        2.102745    2.419292    0.000004
O       -0.194018    1.243061   -0.000010
O       -0.342440   -1.293448   -0.000118
C       -0.286127    2.688112   -0.000011
H        0.179975    3.093384    0.901762
H        0.179943    3.093381   -0.901802
H       -1.351274    2.911273    0.000011
Ni      -1.763293   -0.103803   -0.000033
H       -3.154683    0.919466   -0.000056
C       -3.230192   -1.266838    0.000024
C       -3.937612    0.042021    0.000138
H       -3.265967   -1.861318    0.912610
H       -3.266160   -1.861225   -0.912617
H       -4.509870    0.263798    0.903803
H       -4.510180    0.263701   -0.903357

24
Ni-O-t_102, G=-935.663542 a.u.
C        3.359594   -1.614575    0.000003
C        2.052501   -2.008766    0.000045
C        1.012156   -1.019684    0.000022
C        1.407387    0.414583   -0.000016
C        2.802142    0.760495   -0.000074
C        3.745004   -0.223141   -0.000058
H        4.143608   -2.366512    0.000005
H        1.759252   -3.052866    0.000080
H        3.094709    1.805613   -0.000104
H        4.800574    0.028321   -0.000088
O       -0.209970   -1.372103    0.000041
C        0.559080    3.203777   -0.000010
H        1.154632    3.431816   -0.891221
H       -0.333783    3.833619   -0.000771
H        1.153282    3.432157    0.892025
P        0.049272    1.441922    0.000057
Ni      -1.625612   -0.109663    0.000014
H       -3.062356    0.822303    0.000007
C       -3.043852   -1.370122   -0.000067
C       -3.806177   -0.106873   -0.000047
H       -3.007689   -1.958881    0.915857
H       -3.007648   -1.958838   -0.916017
H       -4.381916    0.093811    0.906306
H       -4.381859    0.093855   -0.906428

30
Ni-O-t_103, G=-1014.262876 a.u.
C       -3.318364   -1.936629    0.000050
C       -1.953659   -2.043990    0.000064
C       -0.928098   -1.025141    0.000014
C       -4.137511   -0.772734   -0.000022
C       -1.183980    0.408198   -0.000031
C       -3.732358    0.538316   -0.000087
C       -2.402980    1.046509   -0.000087
H       -3.858746   -2.880284    0.000097
H       -1.532779   -3.046194    0.000116
H       -5.209555   -0.952352   -0.000027
H       -4.515283    1.292164   -0.000136
O        0.269101   -1.468325    0.000003
C        0.234844    2.528430    1.454058
H        0.209585    1.942440    2.377163
H        1.113544    3.180849    1.486601
H       -0.661561    3.154581    1.398952
H       -2.362430    2.134863   -0.000132
C        0.234616    2.529078   -1.453622
H        1.113310    3.181512   -1.486002
H        0.209209    1.943512   -2.376991
H       -0.661776    3.155210   -1.398085
P        0.391199    1.402625   -0.000051
Ni       1.802014   -0.379538   -0.000056
H        3.291586    0.408799   -0.000254
C        3.098121   -1.781322   -0.000142
C        3.961039   -0.588809    0.000017
H        3.027466   -2.366957   -0.915565
H        3.027496   -2.367366    0.915016
H        4.551576   -0.429034   -0.904860
H        4.551162   -0.428887    0.905135

20
Ni-O-t_104, G=-952.611794 a.u.
C        1.084692   -0.767136    0.000007
C        1.354633    0.720335    0.000007
C        2.713486    1.167797    0.000006
C        3.722906    0.249337   -0.000008
C        3.462634   -1.181415   -0.000018
C        2.199293   -1.682609   -0.000014
H        2.915460    2.233679    0.000012
H        4.756072    0.583095   -0.000012
H        4.313098   -1.856650   -0.000027
H        1.985241   -2.745767   -0.000018
O       -0.100460   -1.177843    0.000028
S        0.041300    1.743463   -0.000001
Ni      -1.546023    0.036313    0.000008
H       -2.965501    0.992139   -0.000025
C       -2.985857   -1.199715    0.000006
C       -3.725997    0.077278   -0.000037
H       -2.967241   -1.789943    0.916030
H       -2.967234   -1.789996   -0.915983
H       -4.296565    0.290398    0.906718
H       -4.296515    0.290378   -0.906827

22
Ni-O-t_105, G=-991.559224 a.u.
C       -3.275102   -1.566573   -0.000017
C       -4.075999   -0.417603   -0.000047
C       -3.633701    0.899518   -0.000049
C       -1.894934   -1.677568    0.000022
C       -2.327232    1.401113   -0.000023
C       -0.867113   -0.693029    0.000054
C       -1.079466    0.761300    0.000021
H       -3.810744   -2.514091   -0.000024
H       -5.151765   -0.574303   -0.000073
H       -4.411002    1.661305   -0.000078
H       -1.487497   -2.685629    0.000041
H       -2.258469    2.486516   -0.000039
O        0.335321   -1.149088    0.000134
S        0.344831    1.748171    0.000024
Ni       1.786261    0.004170   -0.000001
H        3.200877    0.953521   -0.000080
C        3.219643   -1.250634   -0.000121
C        3.955374    0.038055   -0.000002
H        3.251381   -1.845296   -0.912589
H        3.251260   -1.845450    0.912251
H        4.536076    0.250582   -0.901342
H        4.535881    0.250560    0.901467

26
Ni-O-t_106, G=-1031.201741 a.u.
C       -3.297443   -1.720019    0.258587
C       -4.108347   -0.591844   -0.044656
C       -3.694808    0.683583   -0.341255
C       -1.932786   -1.826206    0.315756
C       -2.366209    1.181557   -0.416016
C       -0.897241   -0.845269    0.092836
C       -1.158392    0.553622   -0.210101
H       -3.842787   -2.636202    0.471807
H       -5.180836   -0.767933   -0.039475
H       -4.470999    1.414287   -0.551661
H       -1.519369   -2.799961    0.565587
H       -2.300741    2.233969   -0.684378
O        0.296996   -1.278060    0.185639
S        0.327450    1.571457   -0.410111
C        0.325762    2.537800    1.160894
H        0.350963    1.875374    2.027237
H        1.226235    3.156290    1.135340
H       -0.553583    3.183812    1.189036
Ni       1.795528   -0.197668   -0.095566
H        3.266497    0.635389   -0.332152
C        3.139280   -1.517352    0.071243
C        3.962318   -0.318007   -0.197789
H        3.048873   -2.263452   -0.717335
H        3.155020   -1.933986    1.077700
H        4.495321   -0.316776   -1.151232
H        4.602673    0.007867    0.625025

20
Ni-O-t_107, G=-1014.859655 a.u.
C       -1.379184    0.599734   -0.000018
C       -1.168624   -0.796316    0.000004
C       -2.357848   -1.568907    0.000025
C       -3.611262   -0.968180    0.000031
C       -3.756426    0.426212    0.000015
C       -2.614817    1.228831   -0.000008
H       -2.249630   -2.649498    0.000039
H       -4.497699   -1.597631    0.000049
H       -4.740404    0.884192    0.000020
H       -2.684447    2.312385   -0.000021
O        0.025746   -1.339804    0.000011
Cl       0.138314    1.578826   -0.000039
Ni       1.507700   -0.187493   -0.000024
H        2.611273   -1.519223   -0.000211
C        3.247282    0.588404    0.000187
C        3.583201   -0.865261   -0.000071
H        3.481323    1.142666    0.910183
H        3.481420    1.142972   -0.909598
H        4.085629   -1.227526    0.900484
H        4.085699   -1.227246   -0.900699

20
Ni-O-t_108, G=-654.488013 a.u.
C       -1.208635    0.651275   -0.000041
C       -1.123152   -0.750037   -0.000068
C       -2.373316   -1.409110    0.000009
C       -3.562536   -0.679839    0.000105
C       -3.571162    0.720621    0.000130
C       -2.353701    1.413312    0.000056
H       -2.376537   -2.495050   -0.000005
H       -4.507669   -1.216983    0.000163
H       -4.506438    1.270891    0.000206
H       -2.298922    2.497377    0.000070
O        0.048564   -1.353485   -0.000141
F        0.064801    1.294359   -0.000125
Ni       1.448322   -0.093040   -0.000087
H        2.665819   -1.283851    0.000257
C        3.085396    0.877574    0.000045
C        3.574033   -0.526137    0.000287
H        3.244466    1.455591    0.911406
H        3.244763    1.455412   -0.911379
H        4.103991   -0.842645    0.902160
H        4.104245   -0.842925   -0.901338

24
Ni-O-t_109, G=-669.755737 a.u.
C        2.199348   -1.705320   -0.000162
C        1.052085   -0.891698   -0.000077
C        1.263841    0.506791    0.000160
C        2.525357    1.083123    0.000260
C        3.649077    0.245209    0.000139
C        3.475368   -1.139662   -0.000064
H        2.057939   -2.781991   -0.000341
H        2.651928    2.161001    0.000438
H        4.643596    0.680677    0.000209
H        4.344837   -1.792261   -0.000156
O       -0.176743   -1.394350   -0.000241
O        0.054482    1.227071    0.000335
C        0.107634    2.650410   -0.000505
H       -0.925494    3.000253   -0.000649
H        0.622266    3.015696    0.895305
H        0.622195    3.014639   -0.896787
Ni      -1.471484   -0.105173    0.000086
H       -2.836154    1.019623    0.000198
C       -3.010079   -1.167008   -0.000033
C       -3.651059    0.188205    0.000061
H       -3.112564   -1.758965    0.909303
H       -3.112539   -1.758815   -0.909468
H       -4.222951    0.431374    0.899850
H       -4.222857    0.431531   -0.899744

28
Ni-O-t_110, G=-975.804220 a.u.
C        3.437411   -1.656411    0.000013
C        2.115929   -2.076298   -0.000078
C        1.055619   -1.133534   -0.000038
C        1.404654    0.247525    0.000077
C        2.750221    0.649148    0.000166
C        3.773385   -0.291367    0.000140
H        4.229483   -2.402247   -0.000012
H        1.858293   -3.131305   -0.000172
H        2.996112    1.710232    0.000260
H        4.813163    0.022012    0.000214
O       -0.193958   -1.561314   -0.000113
C        0.168669    2.490997    1.441315
H        1.122751    3.027484    1.396799
H       -0.647655    3.221255    1.456474
H        0.134519    1.910751    2.367867
C        0.168439    2.490235   -1.441891
H        1.122556    3.026699   -1.397842
H        0.134098    1.909482   -2.368117
H       -0.647855    3.220523   -1.457303
P       -0.028584    1.345910    0.000037
Ni      -1.574452   -0.330343    0.000085
H       -3.002921    0.616952    0.000269
C       -3.008785   -1.585968    0.000042
C       -3.754446   -0.305503    0.000128
H       -3.019544   -2.179161    0.913043
H       -3.019545   -2.179117   -0.912985
H       -4.337520   -0.097619    0.901406
H       -4.337430   -0.097429   -0.901164

22
Ni-O-t_111, G=-991.566815 a.u.
C       -3.567302    1.077719    0.000036
C       -4.125399   -0.192593    0.000035
C       -3.433899   -1.413755    0.000012
C       -2.217801    1.457039    0.000018
C       -2.072430   -1.655889   -0.000016
C       -1.043992    0.698467   -0.000007
C       -0.955203   -0.769226   -0.000032
H       -4.271865    1.907141    0.000055
H       -5.210973   -0.250827    0.000053
H       -4.058273   -2.305368    0.000016
H       -2.047977    2.531939    0.000025
H       -1.761470   -2.697836   -0.000031
O        0.205771   -1.307444   -0.000073
S        0.478803    1.546737   -0.000018
Ni       1.756752   -0.193893   -0.000011
H        2.958630   -1.552555    0.000056
C        3.474160    0.588794   -0.000030
C        3.882214   -0.861052    0.000112
H        3.709898    1.149241    0.905846
H        3.709954    1.149076   -0.905996
H        4.416860   -1.183458    0.898107
H        4.417037   -1.183608   -0.897727

24
Ni-O-t_112, G=-992.748871 a.u.
C       -1.387756    0.440871   -0.233721
C       -1.086936   -0.898800    0.129815
C       -2.189534   -1.771297    0.311849
C       -3.490777   -1.324957    0.130983
C       -3.764885    0.000629   -0.243082
C       -2.703047    0.878788   -0.431813
H       -1.978455   -2.798666    0.593332
H       -4.313310   -2.021657    0.276145
H       -4.787198    0.334283   -0.392374
H       -2.884484    1.907281   -0.734882
O        0.142641   -1.343068    0.299317
S        0.003424    1.539285   -0.465723
C        0.047648    2.451033    1.135789
H        0.929285    3.098055    1.123890
H       -0.852346    3.063765    1.221772
H        0.106868    1.749852    1.970105
Ni       1.520064   -0.192626   -0.092905
H        2.960577    0.731354   -0.428157
C        2.956396   -1.393864    0.130183
C        3.703866   -0.159259   -0.241974
H        2.927415   -2.200826   -0.600932
H        3.044725   -1.741769    1.158759
H        4.232036   -0.202693   -1.198295
H        4.347323    0.251682    0.540840

24
Ni-O-t_113, G=-1054.496931 a.u.
C        3.735402    0.602773   -0.000285
C        2.526058    1.303135   -0.000133
C        1.321446    0.599306    0.000026
C        1.366156   -0.797278    0.000055
C        2.559269   -1.505507   -0.000095
C        3.758666   -0.790793   -0.000268
H        4.664866    1.162647   -0.000416
H        2.537328    2.385925   -0.000150
H        2.550882   -2.590329   -0.000069
H        4.701289   -1.327410   -0.000385
O        0.068208    1.207562    0.000220
C        0.027136    2.658605    0.000376
H       -1.026931    2.929524    0.000984
H        0.512090    3.042161    0.901014
H        0.511205    3.042381   -0.900645
Cl      -0.170728   -1.703658    0.000320
Ni      -1.579316    0.025451    0.000002
H       -2.796219    1.241611   -0.000558
C       -3.228759   -0.899916   -0.000082
C       -3.712033    0.501844   -0.000545
H       -3.361177   -1.478715    0.914405
H       -3.360931   -1.479236   -0.914270
H       -4.237631    0.813958    0.904714
H       -4.237251    0.813536   -0.906170

24
Ni-O-t_114, G=-694.128565 a.u.
C        3.663083    0.302223    0.000329
C        2.527779    1.122296    0.000216
C        1.268522    0.527817   -0.000015
C        1.197735   -0.861449   -0.000136
C        2.292501   -1.695100   -0.000034
C        3.554312   -1.088344    0.000207
H        4.643281    0.767332    0.000513
H        2.637597    2.200161    0.000314
H        2.163433   -2.771987   -0.000143
H        4.444157   -1.708285    0.000293
O        0.047886    1.193986   -0.000156
F       -0.094981   -1.413477   -0.000396
C        0.064958    2.643420   -0.000231
H       -0.977988    2.955200   -0.000301
H        0.566373    3.005763    0.900454
H        0.566476    3.005665   -0.900897
Ni      -1.531966   -0.077857   -0.000167
H       -2.849287    0.995153    0.000697
C       -3.061981   -1.177564    0.000224
C       -3.693160    0.158372    0.000574
H       -3.112706   -1.767739    0.915948
H       -3.113510   -1.767539   -0.915580
H       -4.241625    0.422717    0.907423
H       -4.241915    0.422937   -0.906030

32
Ni-O-t_115, G=-1015.467921 a.u.
C       -2.641465   -1.550867    0.000006
C       -1.422585   -0.874907   -0.000018
C       -1.374092    0.530650   -0.000002
C       -2.578631    1.247424    0.000032
C       -3.804197    0.583529    0.000054
C       -3.827210   -0.810851    0.000042
H       -2.691353   -2.632375   -0.000004
H       -2.559339    2.333985    0.000044
H       -4.730591    1.148263    0.000082
H       -4.775313   -1.339636    0.000060
C        0.337834    2.434856    1.460789
H        1.302846    2.950650    1.479204
H       -0.461690    3.181707    1.421643
H        0.235859    1.848663    2.377911
C       -0.206056   -2.991287   -0.000048
H        0.837114   -3.303253   -0.000086
H       -0.704086   -3.361406    0.899769
H       -0.704156   -3.361424   -0.899819
C        0.337824    2.434829   -1.460852
H       -0.461699    3.181682   -1.421711
H        1.302837    2.950621   -1.479287
H        0.235837    1.848621   -2.377963
O       -0.192151   -1.544509   -0.000065
P        0.269898    1.321182   -0.000021
Ni       1.516144   -0.433546    0.000004
H        2.770961   -1.788273   -0.000063
C        3.207652    0.371878    0.000005
C        3.664769   -1.065184    0.000099
H        3.428289    0.939295    0.905469
H        3.428282    0.939168   -0.905541
H        4.209779   -1.359553    0.900131
H        4.210076   -1.359550   -0.899756

26
Ni-O-t_116, G=-1031.187161 a.u.
C       -3.566143   -1.358365    0.000021
C       -4.209531   -0.105062   -0.000215
C       -3.601507    1.132850   -0.000327
C       -2.215157   -1.647102    0.000146
C       -2.226191    1.449583   -0.000202
C       -1.060650   -0.814020    0.000102
C       -1.109851    0.630587    0.000024
H       -4.221254   -2.225882    0.000094
H       -5.295874   -0.117911   -0.000320
H       -4.261576    1.996024   -0.000525
H       -1.973309   -2.707063    0.000294
H       -2.034382    2.515436   -0.000318
O        0.144260    1.207594    0.000166
C        0.289826    2.653324    0.000467
H       -0.157190    3.076232   -0.902399
H       -0.157795    3.075903    0.903187
H        1.362085    2.836231    0.000871
S        0.444092   -1.648422    0.000179
Ni       1.813700    0.007905   -0.000021
H        3.144835    1.219939   -0.000341
C        3.425726   -0.954459   -0.000167
C        3.994157    0.432076   -0.000346
H        3.560600   -1.539902   -0.909708
H        3.560829   -1.539763    0.909429
H        4.552815    0.693391   -0.902168
H        4.553008    0.693551    0.901310

24
Ni-O-t_117, G=-992.742771 a.u.
C        3.746441    0.564807    0.000173
C        2.540307    1.272567    0.000076
C        1.338059    0.569837   -0.000044
C        1.292026   -0.835634   -0.000066
C        2.518776   -1.517593    0.000041
C        3.731522   -0.829445    0.000152
H        4.685497    1.110114    0.000269
H        2.558423    2.356411    0.000100
H        2.505951   -2.603767    0.000036
H        4.664763   -1.385874    0.000230
O        0.088404    1.211255   -0.000166
C        0.064669    2.640996   -0.000207
H       -0.985924    2.931368   -0.000473
H        0.555428    3.032937    0.896870
H        0.555843    3.032876   -0.897082
S       -0.246345   -1.717730   -0.000230
Ni      -1.539197    0.009969    0.000065
H       -2.857220    1.289849    0.000167
C       -3.186643   -0.882346    0.000106
C       -3.720139    0.528435    0.000181
H       -3.368999   -1.460165    0.906545
H       -3.369121   -1.460088   -0.906358
H       -4.281434    0.800539    0.898582
H       -4.281494    0.800580   -0.898169

28
Ni-O-t_118, G=-1032.396810 a.u.
C       -3.755990    0.719314   -0.133574
C       -2.562434    1.417083    0.074420
C       -1.353780    0.724271    0.038545
C       -1.341385   -0.658770   -0.200106
C       -2.540089   -1.340320   -0.425453
C       -3.752455   -0.652264   -0.383492
H       -4.693591    1.265544   -0.107410
H       -2.594437    2.484584    0.253494
H       -2.519160   -2.405253   -0.637617
H       -4.682909   -1.182760   -0.555571
O       -0.116317    1.341816    0.222212
C       -0.100544    2.753432    0.545772
H        0.944246    3.012982    0.708101
H       -0.506404    3.333224   -0.287059
H       -0.672633    2.931226    1.459629
S        0.220537   -1.546146   -0.268267
C        0.291857   -2.325790    1.402130
H        1.256864   -2.832620    1.472901
H        0.194445   -1.576954    2.188808
H       -0.512634   -3.060832    1.469338
Ni       1.533678    0.207902   -0.109270
H        2.748974    1.500088   -0.079654
C        3.193862   -0.620797   -0.416141
C        3.652437    0.795627   -0.281382
H        3.258958   -1.067466   -1.408458
H        3.484393   -1.307129    0.380711
H        4.074321    1.227503   -1.191860
H        4.289660    0.989701    0.584465

28
Ni-O-t_119, G=-1360.553697 a.u.
C        3.914039    0.105916   -0.000008
C        2.775513    0.910221    0.000046
C        1.487123    0.347614    0.000051
C        1.413777   -1.047327    0.000003
C        2.525425   -1.879804   -0.000059
C        3.789004   -1.284878   -0.000064
H        4.897866    0.564044   -0.000010
H        2.888447    1.990841    0.000081
H        2.414859   -2.958826   -0.000100
H        4.672578   -1.915341   -0.000111
P       -0.040367    1.367337    0.000056
C        0.126639    2.485312   -1.455497
H       -0.724464    3.173435   -1.478503
H        1.050230    3.070470   -1.406829
H        0.123678    1.898293   -2.378195
C        0.126708    2.485574    1.455397
H       -0.724410    3.173680    1.478333
H        0.123821    1.898725    2.378203
H        1.050280    3.070747    1.406558
Cl      -0.195168   -1.863154    0.000067
Ni      -1.700052   -0.194045   -0.000037
H       -2.990472    0.864241   -0.000105
C       -3.269544   -1.320255    0.000206
C       -3.857026    0.024869   -0.000160
H       -3.327942   -1.905326    0.917369
H       -3.327884   -1.906018   -0.916516
H       -4.396012    0.307361    0.906730
H       -4.395685    0.307034   -0.907341

30
Ni-O-t_120, G=-1337.233612 a.u.
C        3.615282   -1.710155    0.000066
C        2.257017   -1.926151   -0.000069
C        1.150876   -1.010024   -0.000069
C        4.335669   -0.488480    0.000236
C        1.280055    0.426356    0.000070
C        3.814432    0.783091    0.000291
C        2.447441    1.166859    0.000203
H        4.225834   -2.609865    0.000033
H        1.956531   -2.971223   -0.000194
H        5.419216   -0.575210    0.000322
H        4.526341    1.604404    0.000410
C       -0.192476    2.501682   -1.455079
H       -0.157669    1.914706   -2.377357
H       -1.084717    3.135468   -1.487206
H        0.690113    3.147085   -1.403601
H        2.313819    2.246961    0.000247
C       -0.192697    2.502369    1.454448
H       -1.085044    3.136025    1.486217
H       -0.157870    1.915829    2.377002
H        0.689782    3.147903    1.402743
S       -0.386758   -1.796151   -0.000255
P       -0.334059    1.373488   -0.000056
Ni      -1.895224   -0.231489    0.000012
H       -3.321943    0.749113    0.000175
C       -3.368563   -1.458235    0.000392
C       -4.082332   -0.158087    0.000227
H       -3.409180   -2.051343    0.912988
H       -3.409471   -2.051856   -0.911857
H       -4.659368    0.052354    0.903602
H       -4.659327    0.052095   -0.903233

28
Ni-O-t_121, G=-1298.791839 a.u.
C        3.918970    0.056733    0.000075
C        2.791681    0.873374    0.000059
C        1.502353    0.319880    0.000018
C        1.326732   -1.082041   -0.000012
C        2.477289   -1.895662    0.000004
C        3.749349   -1.333503    0.000047
H        4.913880    0.492507    0.000110
H        2.916654    1.954704    0.000081
H        2.358327   -2.975432   -0.000019
H        4.620062   -1.984812    0.000058
P       -0.015106    1.328218   -0.000027
C        0.162673    2.475798   -1.442292
H       -0.678627    3.176727   -1.463101
H        1.097195    3.044960   -1.394190
H        0.151126    1.892626   -2.367635
C        0.162630    2.475895    1.442164
H       -0.678683    3.176811    1.462901
H        0.151066    1.892787    2.367547
H        1.097141    3.045074    1.394050
S       -0.273624   -1.863169   -0.000086
Ni      -1.672486   -0.188770    0.000025
H       -3.051546    0.897422    0.000058
C       -3.223562   -1.304784    0.000042
C       -3.860296    0.044243    0.000062
H       -3.321904   -1.894477    0.910277
H       -3.321937   -1.894475   -0.910192
H       -4.432735    0.284455    0.900212
H       -4.432747    0.284513   -0.900064

32
Ni-O-t_122, G=-1338.450327 a.u.
C        3.941131    0.179715   -0.036806
C        2.821108    1.002086    0.076710
C        1.525601    0.468488   -0.007300
C        1.384995   -0.915320   -0.209149
C        2.504707   -1.741736   -0.348143
C        3.782654   -1.191663   -0.250963
H        4.935858    0.608995    0.031844
H        2.959855    2.068730    0.231140
H        2.382967   -2.804136   -0.538430
H        4.652541   -1.832936   -0.353954
P        0.019592    1.511964    0.104074
C        0.217249    2.787679   -1.213469
H       -0.620012    3.491130   -1.162144
H        1.152255    3.344301   -1.094984
H        0.209115    2.309968   -2.197228
C        0.192206    2.467273    1.672515
H       -0.644985    3.167045    1.761158
H        0.168017    1.788391    2.529593
H        1.127506    3.035446    1.694640
S       -0.255037   -1.675982   -0.368268
C       -0.355601   -2.640626    1.196579
H       -0.277023   -1.985977    2.065417
H       -1.319650   -3.153001    1.190398
H        0.448098   -3.379393    1.200293
Ni      -1.661531    0.005068   -0.105770
H       -2.948439    1.127701    0.004779
C       -3.267285   -1.038866   -0.277985
C       -3.817683    0.326680   -0.126150
H       -3.419249   -1.728541    0.552175
H       -3.350505   -1.506669   -1.258201
H       -4.391709    0.498156    0.787182
H       -4.329544    0.722873   -1.005995

22
Ni-O-t_123, G=-1376.280321 a.u.
C        3.558714    1.399910   -0.000016
C        4.285447    0.185785    0.000022
C        3.772064   -1.091945    0.000037
C        2.197114    1.612105   -0.000027
C        2.413886   -1.485687    0.000015
C        1.084823    0.707118   -0.000006
C        1.268615   -0.716476   -0.000004
H        4.162215    2.304038   -0.000033
H        5.368272    0.277992    0.000036
H        4.485640   -1.911061    0.000062
H        1.895018    2.656424   -0.000049
H        2.253159   -2.560380    0.000015
S       -0.451861    1.476158    0.000005
Cl      -0.211250   -1.708613   -0.000040
Ni      -1.919046   -0.119481    0.000011
H       -3.315164   -1.221928    0.000064
C       -3.453126    0.973420   -0.000006
C       -4.106881   -0.369529    0.000021
H       -3.531296    1.565341   -0.911699
H       -3.531299    1.565398    0.911650
H       -4.678073   -0.595370   -0.903376
H       -4.678103   -0.595304    0.903415

26
Ni-O-t_124, G=-1354.170389 a.u.
C       -3.592064   -1.513972    0.176153
C       -4.301728   -0.315377   -0.082879
C       -3.769675    0.928543   -0.331477
C       -2.234647   -1.734879    0.233153
C       -2.403117    1.298511   -0.386841
C       -1.115840   -0.851680    0.065341
C       -1.249225    0.559638   -0.193832
H       -4.208966   -2.391833    0.351469
H       -5.385716   -0.394941   -0.086657
H       -4.472998    1.735501   -0.518320
H       -1.944354   -2.760694    0.446901
H       -2.242775    2.346941   -0.628551
S        0.412609   -1.629714    0.203034
S        0.279424    1.525993   -0.377164
C        0.247746    2.544190    1.159050
H        0.247569    1.907322    2.044600
H        1.154956    3.152590    1.134309
H       -0.624157    3.200693    1.147890
Ni       1.880130   -0.068176   -0.105915
H        3.291076    0.965692   -0.307294
C        3.391887   -1.212833   -0.000783
C        4.070393    0.095868   -0.213890
H        3.421560   -1.928035   -0.822136
H        3.496841   -1.673274    0.981142
H        4.607352    0.184062   -1.161166
H        4.681054    0.436367    0.625549

20
Ni-O-t_125, G=-1337.838247 a.u.
C       -2.588083   -1.435823    0.000109
C       -1.432439   -0.662595   -0.000048
C       -1.404585    0.737719   -0.000068
C       -2.676096    1.356268    0.000042
C       -3.852317    0.615377    0.000189
C       -3.819648   -0.783943    0.000229
H       -2.524629   -2.519406    0.000136
H       -2.713691    2.441310    0.000017
H       -4.807196    1.134042    0.000281
H       -4.737822   -1.363077    0.000360
S        0.061510    1.716966   -0.000271
Cl       0.138664   -1.540894   -0.000313
Ni       1.632321    0.107643    0.000119
H        2.866109    1.250368   -0.000166
C        3.258263   -0.923393    0.000113
C        3.764294    0.466697    0.000250
H        3.390900   -1.502481   -0.913611
H        3.390671   -1.502733    0.913711
H        4.296770    0.774696   -0.902650
H        4.296125    0.775164    0.903365

24
Ni-O-t_126, G=-1315.729256 a.u.
C       -1.417576    0.521294   -0.216193
C       -1.442752   -0.857474    0.077390
C       -2.715694   -1.459394    0.175618
C       -3.880586   -0.725652   -0.019586
C       -3.827972    0.639442   -0.328392
C       -2.586325    1.259812   -0.434131
H       -2.770617   -2.519605    0.403674
H       -4.843120   -1.224625    0.060630
H       -4.738967    1.206729   -0.493617
H       -2.518235    2.314677   -0.689117
S        0.170993    1.358692   -0.349272
S        0.015528   -1.826693    0.308006
C        0.247115    2.203589    1.284745
H        0.139316    1.473338    2.088035
H        1.216784    2.701968    1.351695
H       -0.554181    2.944468    1.332158
Ni       1.598548   -0.279743   -0.090211
H        2.858544   -1.455991    0.058489
C        3.233469    0.682677   -0.363187
C        3.739611   -0.701147   -0.133588
H        3.463737    1.416609    0.410905
H        3.342109    1.080534   -1.372322
H        4.335174   -0.832328    0.773383
H        4.230019   -1.163841   -0.993795

24
Ni-O-t_127, G=-1377.487177 a.u.
C        2.555315   -1.621393    0.184294
C        1.416350   -0.830738    0.100441
C        1.463109    0.529719   -0.217478
C        2.717453    1.100110   -0.475049
C        3.876146    0.328789   -0.387389
C        3.795210   -1.025226   -0.058589
H        2.480451   -2.675377    0.429698
H        2.777580    2.148342   -0.751722
H        4.840078    0.784944   -0.587904
H        4.694463   -1.629821    0.002052
S       -0.007802    1.553134   -0.350816
C       -0.007846    2.419173    1.277378
H        0.892559    3.031995    1.347935
H       -0.887908    3.066912    1.285729
H       -0.053334    1.705379    2.101115
Cl      -0.157295   -1.630516    0.406238
Ni      -1.658582   -0.051192   -0.125392
H       -2.950027    0.982185   -0.508780
C       -3.223781   -1.144758   -0.043087
C       -3.804491    0.159674   -0.412986
H       -3.398188   -1.512088    0.968265
H       -3.193216   -1.923767   -0.804599
H       -4.445067    0.619307    0.342977
H       -4.243044    0.211908   -1.412002

26
Ni-O-t_128, G=-646.435801 a.u.
C        2.611986    1.453192    0.000005
C        0.144534    2.013070    0.000009
C        3.230562    0.249040   -0.000007
C        1.006099   -0.193469    0.000021
H        4.280762   -0.000092   -0.000018
N        2.233758   -0.735521    0.000000
N        1.247070    1.166101    0.000024
C        2.521156   -2.171267   -0.000039
H        3.093128   -2.434579   -0.893410
H        3.093553   -2.434540    0.893071
H        1.576137   -2.713115    0.000205
H        0.330078    3.085980    0.000015
H        3.007039    2.457553    0.000009
N       -1.016509    1.474324   -0.000014
C       -2.208432    2.321951   -0.000022
H       -2.806648    2.093310   -0.885682
H       -2.806633    2.093352    0.885661
H       -1.949188    3.386177   -0.000048
Ni      -0.951049   -0.461742    0.000015
H       -0.998305   -2.157851    0.000067
C       -2.805052   -0.906536   -0.000050
C       -2.187465   -2.250029    0.000033
H       -3.314792   -0.595436   -0.912163
H       -3.314867   -0.595343    0.911988
H       -2.345684   -2.843382   -0.903247
H       -2.345757   -2.843292    0.903360

22
Ni-O-t_129, G=-627.017614 a.u.
C       -2.741101   -1.047340   -0.000030
C       -0.447060   -2.125092    0.000026
C       -3.068475    0.262381   -0.000060
C       -0.796786    0.211342    0.000048
H       -4.035447    0.742795   -0.000107
N       -1.872339    1.003566   -0.000016
N       -1.339708   -1.073978    0.000031
C       -1.837971    2.469116   -0.000008
H       -2.339621    2.848760   -0.893615
H       -2.339552    2.848752    0.893642
H       -0.796898    2.789237   -0.000047
O        0.762289   -1.894385    0.000006
H       -0.849451   -3.141705    0.000039
H       -3.350843   -1.938075   -0.000053
Ni       1.171758    0.029695    0.000043
H        1.696057    1.621288    0.000121
C        3.075004   -0.082765   -0.000176
C        2.876511    1.372374    0.000043
H        3.430144   -0.555600   -0.915533
H        3.430362   -0.555891    0.914945
H        3.185606    1.898546   -0.905722
H        3.185704    1.898292    0.905921

22
Ni-O-t_130, G=-949.986442 a.u.
C        2.844123   -0.961851    0.000001
C        0.631655   -2.122089    0.000001
C        3.150343    0.351427    0.000005
C        0.876796    0.260048   -0.000013
H        4.108222    0.849546    0.000010
N        1.940767    1.069935    0.000000
N        1.441868   -1.020931   -0.000010
C        1.889407    2.534120    0.000009
H        2.387391    2.919218    0.893477
H        2.387021    2.919227   -0.893662
H        0.845756    2.844923    0.000229
H        1.130404   -3.089135    0.000005
H        3.467799   -1.842667    0.000004
S       -1.013918   -1.986761    0.000004
Ni      -1.084647    0.242997   -0.000006
H       -1.440792    1.930127   -0.000026
C       -2.993164    0.373647    0.000019
C       -2.619928    1.806637   -0.000007
H       -3.434698   -0.028644    0.911879
H       -3.434727   -0.028672   -0.911815
H       -2.888690    2.357849    0.903911
H       -2.888708    2.357818   -0.903938

25
Ni-O-t_131, G=-629.229151 a.u.
C        1.373118    0.827178   -0.000021
C        2.753477    0.998070   -0.000087
C        3.573124   -0.135038   -0.000082
C        2.979806   -1.393695    0.000006
C        1.584820   -1.490164    0.000098
N        0.796622   -0.407413    0.000083
H        4.653379   -0.030769   -0.000149
H        3.176009    1.997673   -0.000149
H        3.576437   -2.299328    0.000006
H        1.087271   -2.452121    0.000202
C        0.418420    1.939908   -0.000054
H        0.789309    2.967303   -0.000021
N       -0.833733    1.661927   -0.000064
C       -1.825365    2.733230    0.000152
H       -2.461391    2.628119   -0.884695
H       -2.460094    2.628890    0.886039
H       -1.361589    3.725538   -0.000590
Ni      -1.120204   -0.308072    0.000001
H       -2.839868   -0.279410   -0.000388
C       -1.652562   -2.121949    0.000248
C       -2.978217   -1.450199   -0.000321
H       -1.370792   -2.649121    0.912797
H       -1.370203   -2.649676   -0.911794
H       -3.576702   -1.593259    0.902131
H       -3.576023   -1.593468   -0.903186

23
Ni-O-t_132, G=-590.727035 a.u.
C       -1.690053    0.631530    0.000012
C       -3.092471    0.497357    0.000025
C       -3.347957   -0.877977    0.000002
C       -2.091633   -1.519858   -0.000021
N       -1.092832   -0.618002   -0.000011
H       -3.817796    1.301670    0.000044
H       -4.314871   -1.364599    0.000001
H       -1.886998   -2.584448   -0.000039
C       -0.794419    1.723128    0.000023
H       -1.153511    2.755167    0.000036
N        0.492875    1.477459    0.000015
C        1.457445    2.560483   -0.000017
H        0.958123    3.538834    0.000148
H        2.102055    2.496556    0.884302
H        2.101807    2.496720   -0.884530
Ni       0.847444   -0.393104   -0.000024
H        1.234840   -2.089140   -0.000024
C        2.737955   -0.478834    0.000018
C        2.395834   -1.935326    0.000043
H        3.209728   -0.097668    0.907436
H        3.209768   -0.097698   -0.907390
H        2.689899   -2.483826    0.898918
H        2.690009   -2.483879   -0.898764

21
Ni-O-t_133, G=-609.803406 a.u.
C        1.400208    0.785393    0.000009
C        2.788193    0.877340    0.000167
C        3.532615   -0.308672    0.000188
C        2.853136   -1.522135    0.000052
C        1.449238   -1.527443   -0.000103
N        0.732199   -0.401681   -0.000135
H        4.617365   -0.278746    0.000310
H        3.273304    1.848664    0.000277
H        3.388803   -2.465487    0.000063
H        0.896003   -2.460826   -0.000213
C        0.507333    1.948201   -0.000017
H        0.914802    2.965883    0.000019
O       -0.720299    1.785450   -0.000078
Ni      -1.255020   -0.054720   -0.000220
H       -1.877466   -1.642345   -0.000179
C       -3.131336    0.150081    0.000460
C       -3.022962   -1.324683    0.000185
H       -3.472446    0.637478   -0.912906
H       -3.471776    0.637131    0.914266
H       -3.375108   -1.824790   -0.904752
H       -3.374469   -1.825116    0.905191

23
Ni-O-t_134, G=-610.950778 a.u.
C        0.877489    1.800456    0.000048
H        1.357398    2.780627    0.000021
N       -0.405818    1.659138   -0.000011
C       -1.264914    2.841803   -0.000212
H       -1.906911    2.819467   -0.886683
H       -1.907595    2.819273    0.885760
H       -0.683912    3.770244    0.000120
C        1.704316    0.628043    0.000012
C        3.036433    0.327877    0.000142
O        0.977225   -0.562317   -0.000213
C        3.146812   -1.099637    0.000036
H        3.849696    1.040694    0.000328
C        1.884392   -1.601222   -0.000152
H        4.059719   -1.678045    0.000102
H        1.463069   -2.593791   -0.000296
Ni      -0.965678   -0.247599    0.000143
H       -2.631484   -0.011279   -0.000138
C       -1.708702   -1.998254   -0.000254
C       -2.928376   -1.167499    0.000181
H       -1.473901   -2.543613    0.914589
H       -1.474478   -2.543028   -0.915594
H       -3.536898   -1.216220    0.905836
H       -3.537498   -1.216407   -0.905069

25
Ni-O-t_135, G=-915.814214 a.u.
C        1.327137    0.989657    0.000207
C        2.680766    1.343690    0.000335
C        3.662267    0.353918    0.000095
C        3.264465   -0.978985   -0.000279
C        1.900752   -1.272632   -0.000348
N        0.943711   -0.328993   -0.000092
H        4.713863    0.622940    0.000188
H        2.951057    2.394244    0.000602
H        3.984348   -1.789793   -0.000496
H        1.564975   -2.300627   -0.000605
C        0.287632    2.011845    0.000334
H        0.605688    3.051125    0.000740
C       -2.465817    2.931877    0.000043
H       -3.106314    2.883221   -0.886603
H       -3.106272    2.882809    0.886699
H       -1.917063    3.877163    0.000252
P       -1.306848    1.505322   -0.000334
Ni      -0.962989   -0.755050   -0.000128
H       -2.609779   -1.222848   -0.000182
C       -0.951644   -2.660635    0.000500
C       -2.406019   -2.388518    0.000238
H       -0.520893   -3.065762    0.916446
H       -0.520759   -3.066417   -0.915097
H       -2.937959   -2.691092    0.905010
H       -2.937699   -2.691741   -0.904470

21
Ni-O-t_136, G=-932.775732 a.u.
C       -1.505742    0.726620   -0.000030
C       -2.903627    0.763706   -0.000050
C       -3.617295   -0.438359   -0.000011
C       -2.906329   -1.632722    0.000044
C       -1.503346   -1.593138    0.000044
N       -0.810719   -0.451217    0.000007
H       -4.702480   -0.434782   -0.000021
H       -3.417997    1.719257   -0.000090
H       -3.412401   -2.592130    0.000083
H       -0.927669   -2.512742    0.000070
C       -0.715103    1.939948   -0.000025
H       -1.235851    2.896484   -0.000070
S        0.933497    1.927820    0.000045
Ni       1.182813   -0.250442   -0.000009
H        1.658851   -1.954510   -0.000052
C        3.075814   -0.278852    0.000018
C        2.809122   -1.745693   -0.000050
H        3.498834    0.147598    0.910220
H        3.498835    0.147678   -0.910146
H        3.129620   -2.270112    0.903050
H        3.129611   -2.270030   -0.903201

19
Ni-O-t_137, G=-571.322503 a.u.
C        1.645094    0.624617    0.000013
C        3.027194    0.310897   -0.000010
C        3.104346   -1.076549   -0.000020
C        1.767757   -1.557187   -0.000001
N        0.893423   -0.547128    0.000021
H        3.847330    1.017779   -0.000021
H        3.999730   -1.684729   -0.000039
H        1.435485   -2.589212    0.000002
C        0.893856    1.803904    0.000012
H        1.369233    2.791251    0.000007
O       -0.381307    1.769166    0.000011
Ni      -0.996713   -0.033722    0.000001
H       -1.690534   -1.610681    0.000055
C       -2.865109    0.248189   -0.000048
C       -2.810490   -1.239565    0.000022
H       -3.221413    0.730934   -0.910354
H       -3.221455    0.731010    0.910201
H       -3.194887   -1.725757   -0.900493
H       -3.194924   -1.725658    0.900575

19
Ni-O-t_138, G=-894.303458 a.u.
C        1.765291    0.498085   -0.000006
C        3.131525    0.076339   -0.000024
C        3.114885   -1.304421   -0.000005
C        1.739547   -1.688157    0.000029
N        0.935778   -0.627255    0.000026
H        3.995111    0.729118   -0.000048
H        3.962447   -1.977247   -0.000011
H        1.339303   -2.695898    0.000061
C        1.179899    1.749822   -0.000008
H        1.801850    2.643247   -0.000020
S       -0.512799    1.948750    0.000020
Ni      -0.973837   -0.218393   -0.000012
H       -1.590919   -1.887292   -0.000009
C       -2.861085   -0.089420   -0.000009
C       -2.714582   -1.581202   -0.000001
H       -3.273302    0.354164   -0.907243
H       -3.273305    0.354171    0.907220
H       -3.086143   -2.080390   -0.899048
H       -3.086131   -2.080370    0.899061

19
Ni-O-t_139, G=-591.535942 a.u.
C       -1.708743    0.652023    0.000009
C       -3.058054    0.384093    0.000014
C       -3.199043   -1.030150   -0.000001
C       -1.935888   -1.552191   -0.000015
O       -1.008002   -0.551299   -0.000006
H       -3.852349    1.118882    0.000026
H       -4.121152   -1.593984   -0.000001
H       -1.547495   -2.559833   -0.000029
C       -0.870317    1.802281    0.000009
H       -1.317760    2.801079    0.000018
O        0.376889    1.693434   -0.000005
Ni       1.083831   -0.060840   -0.000007
H        1.846340   -1.614892    0.000018
C        2.921283    0.290913   -0.000016
C        2.944641   -1.195415    0.000034
H        3.215989    0.807146    0.913666
H        3.215973    0.807089   -0.913736
H        3.349385   -1.654152    0.904989
H        3.349420   -1.654200   -0.904882

19
Ni-O-t_140, G=-914.501214 a.u.
C       -1.466375   -1.790561    0.000100
C       -2.816563   -1.594937   -0.000060
C       -3.029862   -0.190745   -0.000182
C       -1.792997    0.420072   -0.000095
O       -0.814447   -0.583539    0.000063
H       -0.837010   -2.666801    0.000239
H       -3.570013   -2.369928   -0.000078
H       -3.981848    0.323288   -0.000303
C       -1.329969    1.750260   -0.000106
H       -2.087038    2.533275   -0.000244
S        0.276351    2.174801    0.000026
Ni       1.077241   -0.007866    0.000203
H        2.695552    0.436750   -0.000456
C        2.043378   -1.659068    0.000022
C        3.138504   -0.674748   -0.000447
H        1.871436   -2.222780   -0.917587
H        1.871967   -2.222704    0.917778
H        3.745423   -0.640702   -0.907840
H        3.746055   -0.640293    0.906508

30
Ni-O-t_141, G=-761.531934 a.u.
C        2.433576    0.625287   -0.000015
C        0.840425   -1.296399   -0.000007
C        1.942903   -2.152281   -0.000001
C        3.257587   -1.619696   -0.000011
C        3.537093   -0.268151   -0.000020
C        2.208090    1.989713   -0.000003
C        0.152674    1.001954   -0.000003
H        1.790624   -3.223814    0.000014
H        4.086881   -2.323241   -0.000008
H        4.551230    0.113067   -0.000022
H        2.897478    2.818836    0.000001
N        0.828390    2.176010    0.000006
N        1.148859    0.069679   -0.000014
C        0.197519    3.485920    0.000028
H        0.490943    4.049684    0.891515
H        0.490998    4.049738   -0.891405
H       -0.884160    3.349165   -0.000010
N       -0.478332   -1.530280   -0.000009
C       -0.894849   -2.920736    0.000033
H       -1.982957   -2.975678   -0.000063
H       -0.525939   -3.458783   -0.888109
H       -0.526101   -3.458690    0.888298
Ni      -1.551847    0.037137    0.000020
H       -2.592976    1.401168    0.000005
C       -3.321896   -0.677335   -0.000017
C       -3.602739    0.783391   -0.000054
H       -3.580286   -1.220182    0.909941
H       -3.580205   -1.220214   -0.909981
H       -4.089331    1.170644    0.899433
H       -4.089224    1.170601   -0.899617

34
Ni-O-t_142, G=-801.199675 a.u.
C        2.494575    0.683346    0.000007
C        0.936691   -1.212858    0.000001
C        1.986342   -2.075066    0.000007
C        3.333394   -1.568496    0.000013
C        3.591028   -0.226060    0.000014
C        2.296854    2.046008    0.000032
C        0.223431    1.101929    0.000006
H        1.817731   -3.145724    0.000006
H        4.152620   -2.279206    0.000018
H        4.604538    0.158942    0.000019
H        3.006462    2.858374    0.000054
N        0.928856    2.259017    0.000039
N        1.196060    0.142193   -0.000005
C        0.328943    3.593797   -0.000061
H        0.642008    4.141434    0.892522
H        0.641214    4.140990   -0.893202
H       -0.755159    3.487983    0.000445
N       -0.491066   -1.524592   -0.000016
C       -0.837252   -2.314042   -1.227288
H       -0.283890   -3.259482   -1.247669
H       -1.906773   -2.522388   -1.216622
H       -0.588768   -1.728409   -2.114153
C       -0.837278   -2.314093    1.227216
H       -1.906799   -2.522440    1.216517
H       -0.283916   -3.259534    1.247570
H       -0.588814   -1.728496    2.114110
Ni      -1.514715    0.220525    0.000003
H       -2.446187    1.630153   -0.000017
C       -3.335951   -0.382782    0.000038
C       -3.508126    1.086040    0.000024
H       -3.630794   -0.905955    0.910337
H       -3.630805   -0.905984   -0.910242
H       -3.951736    1.511189    0.903287
H       -3.951782    1.511168   -0.903227

26
Ni-O-t_143, G=-742.138574 a.u.
C       -2.336354    0.563440   -0.000007
C       -0.822616   -1.426414    0.000012
C       -1.946547   -2.236886   -0.000001
C       -3.243246   -1.652712   -0.000016
C       -3.470168   -0.292568   -0.000019
C       -2.050775    1.916748   -0.000008
C       -0.038613    0.840188    0.000021
H       -1.814799   -3.311892   -0.000003
H       -4.099255   -2.323080   -0.000027
H       -4.470479    0.124042   -0.000032
H       -2.701580    2.776623   -0.000016
N       -0.663495    2.040965    0.000009
N       -1.076627   -0.048403    0.000010
C        0.027078    3.321321    0.000009
H       -0.240433    3.897372   -0.891568
H       -0.240428    3.897374    0.891586
H        1.101081    3.133672    0.000005
O        0.427974   -1.750023    0.000022
Ni       1.593576   -0.252854    0.000007
H        2.778578    0.962867   -0.000030
C        3.256717   -1.186993   -0.000001
C        3.714152    0.220383   -0.000046
H        3.405783   -1.763715   -0.912101
H        3.405806   -1.763635    0.912149
H        4.237407    0.551728   -0.901071
H        4.237473    0.551753    0.900932

34
Ni-O-t_144, G=-1087.846630 a.u.
C        2.621700    0.719065    0.000020
C        1.081015   -1.197020    0.000014
C        2.150640   -2.040336    0.000049
C        3.493231   -1.525406    0.000072
C        3.728209   -0.178971    0.000056
C        2.432239    2.082162   -0.000017
C        0.352582    1.144854   -0.000040
H        1.992006   -3.113742    0.000059
H        4.323120   -2.223837    0.000101
H        4.735679    0.222491    0.000071
H        3.146149    2.890911   -0.000025
N        1.067944    2.299921   -0.000057
N        1.325622    0.174697    0.000004
C        0.481571    3.640139   -0.000024
H        0.799321    4.184149    0.893203
H        0.800469    4.184664   -0.892526
H       -0.603425    3.547002   -0.000761
C       -1.032744   -2.606911   -1.460109
H       -0.438822   -3.524747   -1.405889
H       -2.094182   -2.871467   -1.491821
H       -0.781218   -2.066961   -2.376880
C       -1.032804   -2.606988    1.459977
H       -2.094242   -2.871550    1.491628
H       -0.438876   -3.524820    1.405735
H       -0.781320   -2.067087    2.376788
P       -0.729205   -1.530100   -0.000030
Ni      -1.492573    0.492630   -0.000013
H       -2.368710    2.019730    0.000058
C       -3.352674    0.041296    0.000076
C       -3.434723    1.532921    0.000096
H       -3.699560   -0.455478    0.906770
H       -3.699648   -0.455460   -0.906594
H       -3.875471    1.966453    0.900812
H       -3.875554    1.966471   -0.900570

26
Ni-O-t_145, G=-1065.122636 a.u.
C        2.372490    0.792642    0.000006
C        1.124259   -1.345854   -0.000013
C        2.330701   -2.007405   -0.000019
C        3.560470   -1.286775   -0.000011
C        3.604538    0.085944    0.000005
C        1.961734    2.108770    0.000058
C        0.060931    0.841441    0.000025
H        2.331885   -3.091142   -0.000028
H        4.489384   -1.850382   -0.000016
H        4.540084    0.633702    0.000014
H        2.531391    3.024559    0.000095
N        0.575143    2.098370    0.000084
N        1.179687    0.047361   -0.000011
C       -0.228739    3.311398   -0.000108
H       -0.013394    3.908173    0.891769
H       -0.013540    3.907907   -0.892212
H       -1.281309    3.029109    0.000014
S       -0.481328   -2.032153   -0.000011
Ni      -1.612086   -0.144976    0.000005
H       -2.758070    1.167691    0.000044
C       -3.345663   -0.956039   -0.000015
C       -3.718975    0.486600    0.000036
H       -3.566243   -1.514988    0.908988
H       -3.566260   -1.514930   -0.909050
H       -4.234277    0.834779    0.899570
H       -4.234292    0.834845   -0.899464

30
Ni-O-t_146, G=-1104.773872 a.u.
C       -2.460386    0.834767    0.032172
C       -1.142216   -1.211977   -0.213038
C       -2.285818   -1.942568   -0.300873
C       -3.563794   -1.293197   -0.196161
C       -3.654424    0.061573   -0.035531
C       -2.124911    2.162644    0.169792
C       -0.158003    1.019887    0.018912
H       -2.231664   -3.014642   -0.454736
H       -4.462180   -1.897644   -0.256663
H       -4.613651    0.562313    0.035518
H       -2.749075    3.036769    0.270614
N       -0.745894    2.235749    0.158820
N       -1.225658    0.162777   -0.053691
C       -0.017481    3.501126    0.261485
H       -0.185577    4.102666   -0.635786
H       -0.360083    4.051617    1.140845
H        1.045276    3.285596    0.361925
S        0.541499   -1.814837   -0.354616
C        0.745394   -2.704848    1.247269
H        0.075483   -3.566232    1.256682
H        1.781903   -3.047550    1.274422
H        0.542373   -2.041783    2.088628
Ni       1.581562    0.138194   -0.116807
H        2.585636    1.510813   -0.024476
C        3.377988   -0.533645   -0.225831
C        3.615517    0.922640   -0.109448
H        3.602078   -0.996539   -1.186477
H        3.665975   -1.147360    0.628396
H        4.051940    1.397718   -0.990922
H        4.113525    1.244118    0.808068

25
Ni-O-t_147, G=-1109.644864 a.u.
C       -3.449971   -1.533995    0.000001
C       -2.097737   -1.887645    0.000011
C       -1.007962   -1.023583   -0.000013
C       -4.054222   -0.270142    0.000012
C       -0.960305    0.366154   -0.000063
C       -3.455729    0.989236    0.000044
C       -2.092924    1.300972    0.000023
H       -4.136011   -2.377244    0.000003
H       -1.874199   -2.950267    0.000039
H       -5.140669   -0.274313    0.000021
H       -4.132517    1.840949    0.000098
C       -0.130522    2.389599    0.000073
H        0.644568    3.145291    0.000123
C       -1.503030    2.584056    0.000099
H       -2.023821    3.531661    0.000186
N        0.205196    1.062967   -0.000058
Cl       0.601729   -1.803813    0.000042
Ni       1.880357    0.067900   -0.000193
H        2.958721    1.368789    0.000163
C        3.614934   -0.722826    0.000333
C        3.953193    0.714433    0.000044
H        3.808195   -1.285452   -0.913377
H        3.808039   -1.284765    0.914498
H        4.438698    1.085286   -0.905311
H        4.438875    1.085356    0.905283

25
Ni-O-t_148, G=-1109.680939 a.u.
C       -2.025373   -2.158346   -0.000041
C       -0.968650   -1.282465    0.000012
C       -1.132945    0.122108    0.000027
C       -2.469854    0.626600   -0.000025
C       -3.561231   -0.281678   -0.000090
C       -3.343606   -1.640882   -0.000099
H       -1.855514   -3.229915   -0.000035
C       -2.635729    2.034256   -0.000007
H       -4.571857    0.115138   -0.000134
H       -4.179209   -2.332762   -0.000151
C       -1.529133    2.853591    0.000058
C       -0.248062    2.270739    0.000093
H       -3.638824    2.451263   -0.000050
H       -1.621690    3.933787    0.000078
H        0.634801    2.901425    0.000159
N       -0.039110    0.954572    0.000082
Cl       0.698147   -1.904378    0.000143
Ni       1.739619    0.082403   -0.000035
H        2.701717    1.480236   -0.000015
C        3.541150   -0.539833   -0.000041
C        3.749829    0.923014   -0.000113
H        3.782479   -1.082806   -0.914060
H        3.782668   -1.082792    0.913936
H        4.201474    1.334299   -0.905563
H        4.201522    1.334639    0.905159

25
Ni-O-t_149, G=-749.277499 a.u.
C       -3.207742   -1.751804   -0.000011
C       -1.835380   -2.016551    0.000003
C       -0.836054   -1.061324    0.000013
C       -3.894286   -0.527072   -0.000022
C       -0.881762    0.320975    0.000011
C       -3.394054    0.775939   -0.000022
C       -2.055986    1.187993   -0.000009
H       -3.839653   -2.635997   -0.000015
H       -1.510319   -3.052733    0.000007
H       -4.977592   -0.609360   -0.000033
H       -4.135405    1.572032   -0.000035
C       -0.141631    2.369023    0.000011
H        0.596461    3.160920    0.000018
C       -1.525431    2.497503   -0.000008
H       -2.087755    3.421030   -0.000020
N        0.255669    1.060735    0.000026
F        0.468874   -1.547471    0.000025
Ni       1.869802   -0.039441    0.000025
H        3.084133    1.113170   -0.000031
C        3.484673   -1.038102   -0.000046
C        4.002493    0.338513   -0.000047
H        3.585818   -1.621929   -0.915778
H        3.585875   -1.621957    0.915661
H        4.522668    0.655347   -0.906633
H        4.522713    0.655345    0.906513

25
Ni-O-t_150, G=-749.312366 a.u.
C       -1.731592   -2.297904    0.000003
C       -0.773606   -1.327686    0.000065
C       -1.041874    0.051542    0.000057
C       -2.406043    0.459450   -0.000044
C       -3.418343   -0.538027   -0.000106
C       -3.087783   -1.876688   -0.000081
H       -1.461351   -3.348259    0.000018
C       -2.649634    1.856799   -0.000080
H       -4.459453   -0.230457   -0.000179
H       -3.867224   -2.631122   -0.000130
C       -1.587026    2.735370   -0.000027
C       -0.269065    2.233432    0.000074
H       -3.672704    2.221946   -0.000155
H       -1.743450    3.808277   -0.000058
H        0.577345    2.912560    0.000129
N        0.009473    0.932562    0.000124
F        0.580533   -1.663650    0.000152
Ni       1.741745   -0.029431    0.000087
H        2.827176    1.249851   -0.000540
C        3.456278   -0.843019   -0.000251
C        3.824061    0.581573   -0.000107
H        3.615953   -1.412951   -0.916181
H        3.616339   -1.413268    0.915411
H        4.307870    0.951598   -0.906683
H        4.307300    0.951758    0.906696

27
Ni-O-t_151, G=-705.377072 a.u.
C        2.320849    1.736171   -0.000004
C        1.015527    1.076528    0.000009
C        3.449082    0.971075   -0.000020
C        1.061231   -0.370283    0.000014
C        2.253575   -1.165443   -0.000011
C        3.443042   -0.491774   -0.000028
C        1.766530   -2.538816   -0.000006
H        2.361565   -3.441321   -0.000018
C        0.403678   -2.459281    0.000022
H        4.417507    1.461725   -0.000028
H        4.398920   -1.008782   -0.000046
H       -0.327618   -3.254552    0.000039
N       -0.025807   -1.109059    0.000037
H        2.396496    2.816759    0.000007
C       -0.477972    2.986457    0.000008
H       -1.084376    3.220978   -0.882778
H       -1.084267    3.221023    0.882856
H        0.414247    3.616652   -0.000071
N       -0.196546    1.560807    0.000020
Ni      -1.551237    0.023809    0.000011
H       -2.992694    0.983216   -0.000026
C       -2.976781   -1.208963   -0.000020
C       -3.735843    0.069911   -0.000045
H       -3.004996   -1.805482    0.912172
H       -3.004946   -1.805491   -0.912207
H       -4.318150    0.266456    0.902912
H       -4.318101    0.266453   -0.903034

29
Ni-O-t_152, G=-744.312148 a.u.
C       -3.155803    1.695864    0.000077
C       -1.794935    1.914764    0.000040
C       -0.719127    0.964183   -0.000004
C       -3.931469    0.505651    0.000082
C       -0.957877   -0.453527   -0.000011
C       -3.487553   -0.798064    0.000049
C       -2.148936   -1.245595    0.000005
H       -3.750655    2.608732    0.000110
H       -5.008722    0.653984    0.000115
H       -4.249616   -1.576366    0.000054
C       -0.311695   -2.550650   -0.000088
H        0.391886   -3.374204   -0.000129
C       -1.693069   -2.598512   -0.000045
H       -2.316290   -3.483468   -0.000051
N        0.133977   -1.254067   -0.000059
N        0.572137    1.308913   -0.000033
C        0.954422    2.712550   -0.000125
H        0.579158    3.241278   -0.889253
H        0.579438    3.241317    0.889099
H        2.040602    2.786497   -0.000298
H       -1.498132    2.958079    0.000054
Ni       1.748344   -0.178063   -0.000053
H        2.857613   -1.520421    0.000018
C        3.477317    0.589966    0.000069
C        3.826831   -0.864839    0.000220
H        3.728817    1.141189    0.908048
H        3.728980    1.141036   -0.907961
H        4.335718   -1.223253    0.899193
H        4.336130   -1.223314   -0.898496

29
Ni-O-t_153, G=-744.331946 a.u.
C       -1.620293    2.242407   -0.000029
C       -0.641184    1.229430   -0.000027
C       -1.126227   -0.131022   -0.000012
C       -2.518901   -0.440329    0.000006
C       -3.458534    0.619489    0.000003
C       -2.990259    1.922772   -0.000015
H       -1.320976    3.284219   -0.000042
C       -2.859952   -1.816189    0.000024
H       -4.521676    0.399127    0.000013
H       -3.706664    2.741533   -0.000019
C       -1.872463   -2.780359    0.000021
C       -0.523212   -2.380417   -0.000003
H       -3.909520   -2.101036    0.000037
H       -2.116729   -3.837914    0.000032
H        0.277505   -3.114178   -0.000016
N       -0.165471   -1.098161   -0.000016
N        0.701721    1.384165   -0.000020
C        1.233621    2.730596    0.000040
H        0.911893    3.300910    0.887724
H        2.323186    2.697628    0.000120
H        0.912017    3.300947   -0.887665
Ni       1.619140   -0.242893    0.000006
H        2.551733   -1.734933   -0.000020
C        3.432119    0.275401    0.000035
C        3.594980   -1.214114   -0.000046
H        3.749070    0.790894    0.907971
H        3.749087    0.791019   -0.907819
H        4.056664   -1.632688    0.898603
H        4.056587   -1.632542   -0.898801

33
Ni-O-t_154, G=-783.966510 a.u.
C        3.250177   -1.625504   -0.000006
C        1.866582   -1.820424   -0.000008
C        0.847696   -0.863058   -0.000005
C        4.006179   -0.445161    0.000001
C        1.019341    0.518402   -0.000003
C        3.562823    0.875293    0.000004
C        2.241666    1.331782    0.000001
H        3.834271   -2.542672   -0.000008
H        1.553885   -2.859965   -0.000012
H        5.084034   -0.582499    0.000003
H        4.332668    1.644029    0.000008
N       -0.064993    1.335271   -0.000005
C        0.398743    2.616841   -0.000003
H       -0.293695    3.449366   -0.000005
N       -0.570414   -1.300390   -0.000001
C       -0.860654   -2.109528   -1.227830
H       -0.649805   -1.508040   -2.113957
H       -0.255003   -3.022205   -1.254709
H       -1.915217   -2.383916   -1.218749
C       -0.860647   -2.109497    1.227851
H       -0.649796   -1.507985    2.113961
H       -1.915210   -2.383887    1.218781
H       -0.254994   -3.022171    1.254752
C        1.787913    2.667574    0.000002
H        2.402631    3.557194    0.000006
Ni      -1.720454    0.333460   -0.000002
H       -2.747105    1.709736   -0.000018
C       -3.487414   -0.359550    0.000009
C       -3.757667    1.103600   -0.000009
H       -3.761522   -0.898200    0.908488
H       -3.761539   -0.898219   -0.908453
H       -4.235736    1.491895    0.902308
H       -4.235742    1.491866   -0.902335

33
Ni-O-t_155, G=-784.006221 a.u.
C        1.666068   -2.175121    0.000029
C        0.745809   -1.147253   -0.000014
C        1.195922    0.194989   -0.000036
C        2.592481    0.481013    0.000009
C        3.512379   -0.598575    0.000048
C        3.054223   -1.897276    0.000056
H        1.340590   -3.210544    0.000045
C        2.979035    1.845518    0.000030
H        4.577394   -0.386509    0.000077
H        3.756569   -2.724431    0.000088
C        2.014760    2.829097    0.000010
C        0.655085    2.456992   -0.000047
H        4.035004    2.100882    0.000068
H        2.278020    3.880937    0.000033
H       -0.120764    3.216241   -0.000080
N        0.251642    1.190450   -0.000079
N       -0.712454   -1.367207   -0.000038
C       -1.118741   -2.128093   -1.225139
H       -0.636527   -3.111724   -1.247636
H       -2.200529   -2.261243   -1.215170
H       -0.828202   -1.564389   -2.113416
C       -1.118807   -2.128073    1.225055
H       -2.200601   -2.261177    1.215060
H       -0.636629   -3.111722    1.247578
H       -0.828273   -1.564370    2.113335
Ni      -1.555975    0.421627   -0.000020
H       -2.367036    1.945762   -0.000059
C       -3.408197    0.015923    0.000132
C       -3.456203    1.504020    0.000032
H       -3.757729   -0.476192    0.908796
H       -3.757891   -0.476329   -0.908392
H       -3.871592    1.958851    0.902346
H       -3.871696    1.958727   -0.902297

23
Ni-O-t_156, G=-685.957024 a.u.
C       -2.307770   -1.902464   -0.000028
C       -0.991736   -1.251090    0.000068
C       -3.420409   -1.117614   -0.000107
C       -1.021828    0.193906    0.000045
C       -2.188480    1.010069   -0.000044
C       -3.389230    0.356349   -0.000112
C       -1.661637    2.375299   -0.000006
H       -2.230930    3.294824   -0.000049
C       -0.298205    2.261371    0.000096
H       -4.400231   -1.585404   -0.000167
H       -4.338412    0.885635   -0.000166
H        0.452961    3.037667    0.000152
N        0.090992    0.901677    0.000125
H       -2.361820   -2.985734   -0.000023
O        0.128208   -1.805789    0.000172
Ni       1.572102   -0.282175    0.000027
H        2.946080   -1.366617   -0.000132
C        3.086209    0.824316   -0.000099
C        3.744566   -0.514136   -0.000155
H        3.158494    1.417132    0.912425
H        3.158341    1.417161   -0.912615
H        4.312644   -0.747630    0.903133
H        4.312539   -0.747590   -0.903520

25
Ni-O-t_157, G=-724.917504 a.u.
C       -3.078702   -1.810476    0.000000
C       -1.717930   -2.034025    0.000012
C       -0.657949   -1.076958    0.000017
C       -3.838084   -0.609825   -0.000014
C       -0.872865    0.330460    0.000015
C       -3.392230    0.695976   -0.000020
C       -2.054061    1.143595   -0.000008
H       -3.683135   -2.716458   -0.000000
H       -1.376864   -3.066158    0.000017
H       -4.916709   -0.748462   -0.000024
H       -4.155753    1.472604   -0.000035
C       -0.187378    2.406771    0.000011
H        0.527088    3.221161    0.000020
C       -1.573281    2.482371   -0.000012
H       -2.175316    3.381870   -0.000027
O        0.568572   -1.490221    0.000020
N        0.239895    1.110051    0.000029
Ni       1.801749   -0.067559    0.000001
H        3.039122    1.135750    0.000040
C        3.427966   -1.028539   -0.000050
C        3.936458    0.371822    0.000004
H        3.579934   -1.609208   -0.910106
H        3.579962   -1.609275    0.909959
H        4.476599    0.677152   -0.900234
H        4.476613    0.677052    0.900268

25
Ni-O-t_158, G=-724.938472 a.u.
C        1.609848   -2.314471   -0.000026
C        0.605857   -1.340720   -0.000057
C        1.029209    0.032397    0.000010
C        2.406506    0.402625    0.000049
C        3.383458   -0.621943    0.000077
C        2.969390   -1.944038    0.000043
H        1.320493   -3.360668   -0.000055
C        2.684883    1.793118    0.000030
H        4.437831   -0.361890    0.000107
H        3.718369   -2.732581    0.000059
C        1.651702    2.707550   -0.000050
C        0.318901    2.245990   -0.000085
H        3.719344    2.128714    0.000049
H        1.845156    3.775464   -0.000087
H       -0.512992    2.944552   -0.000137
N        0.017751    0.952543   -0.000038
O       -0.679655   -1.606439   -0.000084
Ni      -1.693220   -0.054607   -0.000001
H       -2.795579    1.295356   -0.000108
C       -3.420140   -0.809138   -0.000028
C       -3.770777    0.641410    0.000168
H       -3.635130   -1.369437    0.909701
H       -3.635578   -1.369059   -0.909893
H       -4.275627    1.002899    0.900307
H       -4.276160    1.002676   -0.899767

29
Ni-O-t_159, G=-764.547733 a.u.
C        3.224114    1.649493   -0.000110
C        1.847083    1.888550   -0.000059
C        0.819913    0.943941    0.000012
C        3.954409    0.453131   -0.000112
C        0.953289   -0.449855    0.000042
C        3.481552   -0.856265   -0.000064
C        2.149398   -1.282394    0.000001
H        3.829577    2.552573   -0.000159
H        5.034617    0.568253   -0.000161
H        4.233288   -1.642621   -0.000083
O       -0.514106    1.327787    0.000063
N       -0.152213   -1.233057    0.000105
C        0.279962   -2.531374    0.000091
H       -0.434451   -3.344580    0.000128
C        1.663047   -2.612331    0.000037
H        2.259852   -3.513945    0.000019
C       -0.868445    2.737280    0.000121
H       -0.478661    3.214052   -0.902037
H       -1.953848    2.763612    0.000198
H       -0.478535    3.214012    0.902247
H        1.562208    2.933545   -0.000077
Ni      -1.791135   -0.198078    0.000096
H       -2.873569   -1.488288   -0.000304
C       -3.511709    0.610054   -0.000068
C       -3.864167   -0.825136   -0.000339
H       -3.718841    1.169058   -0.914046
H       -3.719132    1.168831    0.913983
H       -4.351416   -1.194718   -0.905254
H       -4.351645   -1.195077    0.904305

29
Ni-O-t_160, G=-764.533002 a.u.
C        3.402194   -1.049471   -0.000032
C        2.000940   -1.329552   -0.000021
C        0.960659   -0.417309   -0.000009
C        3.972211    0.191068   -0.000005
C        0.818729    1.014529   -0.000010
C        3.327687    1.472753    0.000044
C        2.007343    1.838660    0.000049
H        4.062235   -1.912544   -0.000057
H        5.058026    0.225798   -0.000011
H        4.022162    2.309887    0.000092
O       -0.236702   -1.109085    0.000000
N       -0.420544    1.469947   -0.000048
H        1.821676    2.906775    0.000115
C       -0.664625    2.913670   -0.000038
H       -1.739833    3.093664   -0.000736
H       -0.243341    3.395854    0.891318
H       -0.242174    3.396109   -0.890701
C        0.049638   -2.466117   -0.000006
C        1.387182   -2.640630   -0.000021
H        1.907746   -3.588155   -0.000029
H       -0.805763   -3.122094    0.000003
Ni      -1.795304    0.067386    0.000022
H       -3.153068    1.060984   -0.000111
C       -3.278254   -1.126765    0.000074
C       -3.959896    0.184273   -0.000062
H       -3.341194   -1.718556    0.914240
H       -3.341132   -1.718728   -0.913985
H       -4.521152    0.428394    0.904574
H       -4.521100    0.428216   -0.904778

29
Ni-O-t_161, G=-764.584387 a.u.
C        1.681192    2.214946   -0.000068
C        0.738648    1.213647   -0.000084
C        1.124090   -0.151334   -0.000043
C        2.506689   -0.487056   -0.000009
C        3.468804    0.557499   -0.000010
C        3.057997    1.870253   -0.000033
H        1.398444    3.260535   -0.000092
C        2.832072   -1.866969    0.000043
H        4.524728    0.306090    0.000017
H        3.790813    2.670458   -0.000027
C        1.826134   -2.809422    0.000079
C        0.483420   -2.383627    0.000063
H        3.875754   -2.168427    0.000066
H        2.046393   -3.871107    0.000126
H       -0.323573   -3.109281    0.000100
N        0.134368   -1.099697    0.000001
C       -1.135841    2.772756    0.000287
H       -0.789153    3.285690   -0.900295
H       -2.219365    2.698839    0.000356
H       -0.788994    3.285161    0.901111
O       -0.639274    1.411359   -0.000167
Ni      -1.649210   -0.258977   -0.000041
H       -2.557091   -1.683485    0.000069
C       -3.460629    0.309538   -0.000053
C       -3.625346   -1.159570    0.000015
H       -3.733367    0.838536   -0.914318
H       -3.733561    0.838536    0.914154
H       -4.061445   -1.588627   -0.904770
H       -4.061455   -1.588518    0.904845

27
Ni-O-t_162, G=-991.982425 a.u.
C        2.689703    1.306941   -0.000230
C        1.307439    0.893018   -0.000010
C        3.688521    0.368820   -0.000299
C        1.064831   -0.529399    0.000056
C        2.121810   -1.505676    0.000007
C        3.418417   -1.049010   -0.000174
C        1.449980   -2.785698    0.000127
H        1.909432   -3.764090    0.000115
C        0.110671   -2.509334    0.000218
H        4.724525    0.692086   -0.000439
H        4.258354   -1.738782   -0.000231
H       -0.721874   -3.197794    0.000308
N       -0.128278   -1.124498    0.000156
H        2.937682    2.362812   -0.000294
C        0.109895    3.588402   -0.000156
H        1.169318    3.853918   -0.000483
H       -0.371801    4.020158   -0.885146
H       -0.371414    4.020687    0.884779
P       -0.154495    1.773732    0.000389
Ni      -1.669762   -0.009022    0.000176
H       -3.166812    0.862832    0.000086
C       -3.026591   -1.328781   -0.000539
C       -3.852831   -0.096347   -0.000372
H       -3.001258   -1.920867    0.914054
H       -3.000834   -1.920354   -0.915450
H       -4.444054    0.064680    0.903858
H       -4.443618    0.065230   -0.904788

33
Ni-O-t_163, G=-1070.610366 a.u.
C       -3.457509    1.509797   -0.000019
C       -2.079006    1.743814   -0.000008
C       -1.028699    0.818439   -0.000002
C       -4.167005    0.301335   -0.000008
C       -1.142404   -0.574598   -0.000004
C       -3.676738   -1.003395    0.000012
C       -2.343785   -1.424993    0.000016
H       -4.074189    2.405701   -0.000032
H       -1.796667    2.794272   -0.000005
H       -5.249606    0.396329   -0.000012
H       -4.422644   -1.795611    0.000024
N       -0.033576   -1.375695   -0.000017
C       -0.475933   -2.665929    0.000004
H        0.232942   -3.484644   -0.000008
C        0.931763    2.467145   -1.459818
H        0.739817    1.903709   -2.377022
H        0.248697    3.321030   -1.409069
H        1.960295    2.839921   -1.491736
C        0.931751    2.467126    1.459855
H        0.739805    1.903679    2.377053
H        1.960276    2.839921    1.491783
H        0.248672    3.321000    1.409114
C       -1.862712   -2.749516    0.000030
H       -2.456335   -3.653438    0.000043
P        0.749096    1.361991    0.000009
Ni       1.732237   -0.552507   -0.000033
H        2.731946   -2.042054    0.000015
C        3.538845    0.013688    0.000032
C        3.744531   -1.473409    0.000013
H        3.852117    0.535452    0.905513
H        3.852212    0.535493   -0.905391
H        4.225007   -1.863794    0.900157
H        4.224995   -1.863786   -0.900139

33
Ni-O-t_164, G=-1070.649118 a.u.
C       -1.841371    2.154466   -0.000015
C       -0.900890    1.139108   -0.000001
C       -1.333990   -0.218423    0.000001
C       -2.730502   -0.513252   -0.000006
C       -3.660672    0.559525   -0.000020
C       -3.226104    1.866287   -0.000026
H       -1.524147    3.194042   -0.000019
C       -3.126829   -1.874376    0.000002
H       -4.722640    0.330958   -0.000027
H       -3.942376    2.681594   -0.000038
C       -2.168157   -2.861465    0.000017
C       -0.809215   -2.490781    0.000022
H       -4.184619   -2.122521   -0.000003
H       -2.432758   -3.912951    0.000025
H       -0.040093   -3.256712    0.000033
N       -0.389641   -1.227307    0.000012
C        1.314833    2.422164    1.459255
H        1.031111    1.900464    2.377207
H        2.392792    2.609243    1.483130
H        0.790320    3.382133    1.413624
P        0.914268    1.377001    0.000013
C        1.314834    2.422179   -1.459218
H        0.790316    3.382145   -1.413581
H        2.392793    2.609263   -1.483087
H        1.031117    1.900485   -2.377175
Ni       1.518121   -0.684399    0.000003
H        2.277225   -2.332966    0.000084
C        3.391387   -0.430160   -0.000020
C        3.362815   -1.933694   -0.000048
H        3.785626    0.034546    0.904935
H        3.785622    0.034582   -0.904957
H        3.779585   -2.392234    0.899810
H        3.779377   -2.392224   -0.900005

23
Ni-O-t_165, G=-1008.935041 a.u.
C       -2.579611   -1.631042    0.000005
C       -1.211096   -1.132755    0.000017
C       -3.624127   -0.751607   -0.000015
C       -1.068382    0.287355    0.000031
C       -2.161532    1.206907   -0.000002
C       -3.432510    0.692822   -0.000019
C       -1.538564    2.521245    0.000001
H       -2.037300    3.480948   -0.000013
C       -0.183353    2.300847    0.000033
H       -4.642139   -1.127807   -0.000030
H       -4.309915    1.334171   -0.000034
H        0.621160    3.021576    0.000050
N        0.100732    0.931868    0.000063
H       -2.745089   -2.703039    0.000005
S        0.163907   -2.086790    0.000004
Ni       1.626015   -0.177716   -0.000030
H        3.086911   -1.113457    0.000043
C        3.037318    1.082124   -0.000065
C        3.811297   -0.185322    0.000069
H        3.042341    1.675494    0.914521
H        3.042373    1.675296   -0.914783
H        4.394400   -0.372460    0.904503
H        4.394560   -0.372564   -0.904244

25
Ni-O-t_166, G=-1047.897441 a.u.
C       -3.394570   -1.567081   -0.000036
C       -2.050851   -1.899743   -0.000009
C       -0.909804   -1.057560    0.000019
C       -4.038564   -0.308837   -0.000048
C       -0.965578    0.356712    0.000022
C       -3.464001    0.947686   -0.000033
C       -2.093693    1.266991   -0.000003
H       -4.070736   -2.420485   -0.000053
H       -1.827189   -2.963852   -0.000008
H       -5.125590   -0.340764   -0.000072
H       -4.146775    1.796012   -0.000046
C       -0.149994    2.392988    0.000055
H        0.619011    3.155964    0.000085
C       -1.525363    2.566321    0.000016
H       -2.065258    3.504150    0.000008
N        0.192343    1.071603    0.000057
S        0.666607   -1.798196    0.000062
Ni       1.840495    0.048038   -0.000013
H        2.995394    1.402119   -0.000095
C        3.569225   -0.723506   -0.000030
C        3.944690    0.728369   -0.000064
H        3.807013   -1.280429   -0.907042
H        3.807050   -1.280401    0.906990
H        4.466071    1.069225   -0.898847
H        4.466059    1.069268    0.898709

25
Ni-O-t_167, G=-1047.923571 a.u.
C       -1.983879   -2.168198   -0.000005
C       -0.885221   -1.314217    0.000008
C       -1.137231    0.093675    0.000010
C       -2.476815    0.596545   -0.000006
C       -3.560656   -0.316363   -0.000022
C       -3.304030   -1.672291   -0.000020
H       -1.815088   -3.241055   -0.000005
C       -2.649815    2.002413   -0.000005
H       -4.577632    0.065460   -0.000034
H       -4.130154   -2.378600   -0.000032
C       -1.550710    2.832012    0.000012
C       -0.265577    2.256105    0.000027
H       -3.657019    2.412172   -0.000018
H       -1.652707    3.912212    0.000015
H        0.617728    2.887875    0.000043
N       -0.056773    0.942913    0.000026
S        0.774383   -1.900559    0.000031
Ni       1.706747    0.060685   -0.000015
H        2.747735    1.533222   -0.000091
C        3.501423   -0.530990   -0.000002
C        3.749504    0.951062   -0.000019
H        3.789750   -1.063661   -0.906547
H        3.789753   -1.063646    0.906550
H        4.242070    1.333418   -0.898593
H        4.241977    1.333483    0.898577

29
Ni-O-t_168, G=-1087.540925 a.u.
C       -3.438266   -1.502283   -0.220071
C       -2.071967   -1.786105   -0.297812
C       -0.996612   -0.899340   -0.197147
C       -4.098652   -0.278289   -0.049243
C       -1.040123    0.484443   -0.026654
C       -3.556898    0.998935    0.086573
C       -2.208777    1.368452    0.096100
H       -4.088584   -2.368016   -0.319776
H       -1.819252   -2.829708   -0.467002
H       -5.183678   -0.333421   -0.028141
H       -4.270066    1.812808    0.199395
C       -0.293367    2.531729    0.201834
H        0.448723    3.316050    0.282534
C       -1.674356    2.666102    0.239574
H       -2.232657    3.584456    0.359128
N        0.095846    1.231994    0.044529
S        0.681427   -1.573537   -0.388673
C        0.854317   -2.571081    1.149410
H        1.874356   -2.960934    1.143401
H        0.690561   -1.953382    2.033003
H        0.148859   -3.403461    1.117647
Ni       1.799249    0.304066   -0.089988
H        2.835490    1.688220    0.050924
C        3.572960   -0.370126   -0.187058
C        3.841150    1.086206   -0.035392
H        3.813060   -0.815212   -1.152843
H        3.847738   -1.005499    0.656243
H        4.304658    1.564114   -0.901389
H        4.341596    1.370916    0.892922

29
Ni-O-t_169, G=-1087.579011 a.u.
C       -1.942387   -2.105634   -0.345362
C       -0.923798   -1.182494   -0.216748
C       -1.214374    0.197332   -0.044331
C       -2.579238    0.611232    0.020031
C       -3.605314   -0.363829   -0.092835
C       -3.293654   -1.692972   -0.272495
H       -1.710310   -3.154261   -0.507253
C       -2.843586    1.993263    0.191720
H       -4.641258   -0.041437   -0.043301
H       -4.081097   -2.433285   -0.368541
C       -1.795790    2.881193    0.286269
C       -0.478057    2.391385    0.207231
H       -3.872944    2.336648    0.244984
H       -1.961158    3.944742    0.416856
H        0.360380    3.077081    0.275679
N       -0.181479    1.102922    0.047132
S        0.805279   -1.670540   -0.328377
C        1.070874   -2.487284    1.302641
H        0.472621   -3.399845    1.335837
H        2.130901   -2.745236    1.352481
H        0.802943   -1.819023    2.121679
Ni       1.642082    0.351694   -0.108758
H        2.520471    1.858935   -0.014555
C        3.479849   -0.100856   -0.248344
C        3.584228    1.380192   -0.121634
H        3.740256   -0.530434   -1.215767
H        3.850888   -0.688350    0.592713
H        3.967701    1.893408   -1.006441
H        4.075667    1.732654    0.788104

23
Ni-O-t_170, G=-1071.174747 a.u.
C       -2.385331   -1.788088    0.000031
C       -1.192577   -1.094538    0.000010
C       -1.137213    0.290073   -0.000042
C       -2.338276    1.059784   -0.000022
C       -3.566004    0.369827   -0.000021
C       -3.577506   -1.023191   -0.000006
H       -4.506574    0.915015   -0.000009
H       -4.526422   -1.552200   -0.000019
C       -0.504289    2.373092    0.000163
H        0.186792    3.207905    0.000297
N       -0.022578    1.079635    0.000103
C       -1.886983    2.419346    0.000074
H       -2.498585    3.312067    0.000151
H       -2.415179   -2.872220    0.000058
Cl       0.437230   -1.871090    0.000072
Ni       1.624811    0.093834   -0.000244
H        2.639988    1.451581    0.000086
C        3.396312   -0.615626    0.000368
C        3.658923    0.844034    0.000007
H        3.641007   -1.161938   -0.911100
H        3.641164   -1.161329    0.912148
H        4.132859    1.238252   -0.902174
H        4.133038    1.238315    0.902073

23
Ni-O-t_171, G=-710.800525 a.u.
C        2.095154   -1.967816   -0.000014
C        0.985245   -1.161460    0.000015
C        1.052489    0.215310    0.000005
C        2.303023    0.887426   -0.000023
C        3.466627    0.086183   -0.000057
C        3.351670   -1.302073   -0.000054
H        4.454040    0.540786   -0.000081
H        4.251046   -1.911312   -0.000080
C        0.558687    2.327963    0.000040
H       -0.070579    3.210256    0.000066
N       -0.011201    1.073138    0.000043
C        1.944742    2.275550   -0.000001
H        2.614031    3.125911   -0.000008
H        2.020707   -3.049392   -0.000004
F       -0.350636   -1.644951    0.000068
Ni      -1.597959   -0.012745    0.000046
H       -2.733826    1.222767   -0.000096
C       -3.276088   -0.909446   -0.000034
C       -3.693670    0.508054   -0.000139
H       -3.443531   -1.481552    0.913185
H       -3.443391   -1.481649   -0.913217
H       -4.199465    0.857790    0.903001
H       -4.199313    0.857704   -0.903396

31
Ni-O-t_172, G=-745.488241 a.u.
C       -2.329292   -1.589589    0.000180
C       -1.108528   -0.925618    0.000070
C       -1.110196    0.463507   -0.000067
C       -2.290971    1.254542   -0.000015
C       -3.520621    0.565735    0.000099
C       -3.523820   -0.828523    0.000186
H       -2.384861   -2.675142    0.000254
H       -4.464105    1.106765    0.000134
H       -4.473692   -1.356936    0.000270
C       -0.430162    2.541338   -0.000075
H        0.278471    3.360124   -0.000045
C        0.451926   -2.348232    1.216661
H        1.479834   -2.725947    1.225233
H        0.289368   -1.725953    2.099120
H       -0.237358   -3.202820    1.252136
N        0.014438    1.240498   -0.000145
N        0.236553   -1.526623   -0.000022
C        0.451335   -2.347887   -1.217053
H        1.479289   -2.725461   -1.226295
H       -0.237866   -3.202549   -1.252389
H        0.288230   -1.725378   -2.099245
C       -1.815996    2.607039   -0.000059
H       -2.408988    3.512434   -0.000019
Ni       1.519648    0.162835    0.000051
H        3.004535   -0.785479   -0.000009
C        2.925158    1.410385    0.000209
C        3.717248    0.137556   -0.000065
H        2.976526    2.011001    0.908826
H        2.976460    2.011524   -0.908063
H        4.315543   -0.037459    0.898363
H        4.315039   -0.036755   -0.898964

25
Ni-O-t_173, G=-724.917504 a.u.
C       -3.078702   -1.810476    0.000000
C       -1.717930   -2.034025    0.000012
C       -0.657949   -1.076958    0.000017
C       -3.838084   -0.609825   -0.000014
C       -0.872865    0.330460    0.000015
C       -3.392230    0.695976   -0.000020
C       -2.054061    1.143595   -0.000008
H       -3.683135   -2.716458   -0.000000
H       -1.376864   -3.066158    0.000017
H       -4.916709   -0.748462   -0.000024
H       -4.155753    1.472604   -0.000035
C       -0.187378    2.406771    0.000011
H        0.527088    3.221161    0.000020
C       -1.573281    2.482371   -0.000012
H       -2.175316    3.381870   -0.000027
O        0.568572   -1.490221    0.000020
N        0.239895    1.110051    0.000029
Ni       1.801749   -0.067559    0.000001
H        3.039122    1.135750    0.000040
C        3.427966   -1.028539   -0.000050
C        3.936458    0.371822    0.000004
H        3.579934   -1.609208   -0.910106
H        3.579962   -1.609275    0.909959
H        4.476599    0.677152   -0.900234
H        4.476613    0.677052    0.900268

27
Ni-O-t_174, G=-726.063361 a.u.
C       -2.082239    1.841278   -0.000000
C       -0.974992    1.014375    0.000002
C       -1.128626   -0.364425    0.000000
C       -2.395667   -0.996150   -0.000002
C       -3.533790   -0.157789   -0.000004
C       -3.363286    1.222413   -0.000003
H       -4.537194   -0.576379   -0.000006
H       -4.238347    1.866869   -0.000005
C       -0.701147   -2.494177    0.000002
H       -0.101277   -3.397086    0.000002
N       -0.094176   -1.257160    0.000002
O        0.389535    1.380109    0.000008
C       -2.085151   -2.395880   -0.000001
H       -2.782507   -3.223650   -0.000002
C        0.714450    2.772105   -0.000006
H        1.800513    2.840737   -0.000001
H        0.304646    3.249412   -0.896438
H        0.304637    3.249433    0.896409
H       -2.001533    2.922909    0.000001
Ni       1.539096   -0.236276    0.000006
H        2.553213   -1.587334   -0.000009
C        3.302464    0.485322    0.000002
C        3.570691   -0.974835   -0.000015
H        3.559423    1.027659    0.911513
H        3.559411    1.027681   -0.911499
H        4.045528   -1.369356    0.901669
H        4.045509   -1.369337   -0.901718

27
Ni-O-t_175, G=-726.044496 a.u.
C        2.308282   -1.072790   -0.000012
C        1.142840   -0.331859   -0.000002
C        0.965639    1.057096   -0.000002
C        2.203356    1.745985    0.000002
C        3.425427    1.038743   -0.000008
C        3.524192   -0.353405   -0.000015
H        2.219879    2.831093    0.000010
H        4.343373    1.622507   -0.000007
H        4.487461   -0.852340   -0.000019
C       -0.539443    2.926561   -0.000001
H       -1.612771    3.141219   -0.000178
H       -0.104967    3.419159    0.887061
H       -0.104673    3.419212   -0.886888
C        0.510075   -2.461717    0.000000
H       -0.241854   -3.234147    0.000006
N       -0.323685    1.494530   -0.000023
O        0.024265   -1.155067    0.000006
C        1.864648   -2.458078   -0.000011
H        2.486006   -3.343728   -0.000017
Ni      -1.559634    0.006700    0.000042
H       -2.938927    0.972817    0.000020
C       -3.019466   -1.228424   -0.000005
C       -3.721634    0.078309   -0.000077
H       -3.093182   -1.823063    0.911605
H       -3.093053   -1.823093   -0.911605
H       -4.294762    0.309552    0.901305
H       -4.294585    0.309504   -0.901582

31
Ni-O-t_176, G=-1032.124955 a.u.
C        2.611519    1.294947   -0.000045
C        1.311328    0.784989   -0.000008
C        1.150972   -0.608221    0.000014
C        2.250167   -1.518481   -0.000003
C        3.545627   -0.972139   -0.000040
C        3.712585    0.413873   -0.000061
H        2.787047    2.368542   -0.000063
H        4.419415   -1.620216   -0.000053
H        4.717425    0.828614   -0.000091
C        0.286922   -2.625661    0.000056
H       -0.493851   -3.375424    0.000083
C       -0.279366    2.793151    1.442335
H       -1.208080    3.373516    1.465504
H       -0.206579    2.214544    2.367688
H        0.569477    3.483195    1.390095
N       -0.042913   -1.288379    0.000056
C       -0.279413    2.793138   -1.442298
H       -1.208129    3.373500   -1.465442
H        0.569429    3.483186   -1.390093
H       -0.206656    2.214522   -2.367648
C        1.656420   -2.821216    0.000026
H        2.165769   -3.776164    0.000027
P       -0.288937    1.632621    0.000024
Ni      -1.613681   -0.278541    0.000019
H       -3.137842    0.524669   -0.000021
C       -2.911749   -1.667851   -0.000062
C       -3.785949   -0.464336   -0.000070
H       -2.892102   -2.264306    0.911563
H       -2.892027   -2.264264   -0.911714
H       -4.390101   -0.324319    0.900190
H       -4.390031   -0.324273   -0.900368

25
Ni-O-t_177, G=-1047.897441 a.u.
C       -3.394570   -1.567081   -0.000036
C       -2.050851   -1.899743   -0.000009
C       -0.909804   -1.057560    0.000019
C       -4.038564   -0.308837   -0.000048
C       -0.965578    0.356713    0.000023
C       -3.464002    0.947686   -0.000034
C       -2.093693    1.266991   -0.000003
H       -4.070736   -2.420485   -0.000053
H       -1.827189   -2.963851   -0.000008
H       -5.125590   -0.340764   -0.000072
H       -4.146775    1.796012   -0.000046
C       -0.149995    2.392989    0.000055
H        0.619010    3.155964    0.000084
C       -1.525364    2.566321    0.000016
H       -2.065259    3.504149    0.000008
N        0.192343    1.071603    0.000058
S        0.666607   -1.798196    0.000062
Ni       1.840495    0.048038   -0.000012
H        2.995398    1.402122   -0.000095
C        3.569225   -0.723505   -0.000030
C        3.944693    0.728369   -0.000064
H        3.807013   -1.280429   -0.907043
H        3.807050   -1.280401    0.906989
H        4.466074    1.069224   -0.898846
H        4.466062    1.069266    0.898709

27
Ni-O-t_178, G=-1049.065129 a.u.
C       -2.350752   -1.695620   -0.353956
C       -1.164844   -0.977562   -0.236030
C       -1.209062    0.401123   -0.026456
C       -2.440478    1.111890    0.089312
C       -3.632478    0.372083   -0.014605
C       -3.576819   -1.005750   -0.231513
H       -4.599095    0.864079    0.066431
H       -4.501963   -1.569538   -0.316934
C       -0.667234    2.490379    0.277446
H       -0.013635    3.347056    0.396461
N       -0.130765    1.234189    0.085874
C       -2.051646    2.475529    0.290074
H       -2.700636    3.331181    0.424249
H       -2.341042   -2.766455   -0.537469
S        0.501433   -1.634508   -0.383265
C        0.722288   -2.473772    1.240018
H        1.765713   -2.790487    1.308649
H        0.477820   -1.789382    2.053668
H        0.068998   -3.348399    1.271892
Ni       1.554651    0.325880   -0.102743
H        2.539584    1.755644    0.049789
C        3.355345   -0.271712   -0.241443
C        3.563208    1.197428   -0.061608
H        3.616794   -0.679513   -1.218720
H        3.692377   -0.906737    0.580309
H        4.001068    1.712272   -0.920704
H        4.071033    1.484359    0.862881

31
Ni-O-t_179, G=-765.724774 a.u.
C        2.337070   -1.188729    0.000049
C        1.166598   -0.435489    0.000139
C        1.070134    0.941035    0.000094
C        2.285264    1.629044   -0.000121
C        3.499586    0.913500   -0.000189
C        3.549820   -0.481886   -0.000097
H        2.308471    2.714298   -0.000279
H        4.428621    1.474439   -0.000335
H        4.503498   -0.999206   -0.000182
C       -0.507869    2.332812   -1.223775
H       -1.536544    2.701954   -1.220012
H        0.174175    3.190534   -1.252165
H       -0.345468    1.718836   -2.112116
C        0.548320   -2.575826    0.000049
H       -0.207373   -3.344450    0.000017
N       -0.282090    1.504989    0.000047
C       -0.508520    2.331547    1.224622
H        0.172963    3.189680    1.253919
H       -1.537434    2.700033    1.221053
H       -0.345840    1.716853    2.112414
O        0.055926   -1.257200    0.000152
C        1.898141   -2.573492    0.000008
H        2.521761   -3.456845   -0.000090
Ni      -1.545015   -0.153836   -0.000178
H       -2.980033    0.743692   -0.000563
C       -2.936055   -1.445246   -0.000002
C       -3.717589   -0.189975   -0.000370
H       -2.942227   -2.038888    0.914716
H       -2.942035   -2.039316   -0.914445
H       -4.297229    0.007554    0.904139
H       -4.297082    0.007152   -0.905060

25
Ni-O-t_180, G=-745.137077 a.u.
C        3.029457   -1.896765   -0.000003
C        1.664253   -2.060626   -0.000007
C        0.636351   -1.061277   -0.000006
C        3.843181   -0.722665    0.000004
C        0.960169    0.327747   -0.000002
C        3.462866    0.595989    0.000009
C        2.127728    1.085757    0.000006
H        3.594654   -2.825813   -0.000005
H        1.275887   -3.075462   -0.000011
H        4.913346   -0.910464    0.000006
H        4.249111    1.345986    0.000015
C        0.347597    2.464935    0.000005
H       -0.402695    3.240695    0.000004
C        1.700034    2.464798    0.000012
H        2.340305    3.335990    0.000019
O       -0.594535   -1.408449   -0.000005
O       -0.130735    1.170300   -0.000005
Ni      -1.876106   -0.046011   -0.000016
H       -3.151865    1.127447   -0.000059
C       -3.458214   -1.040040    0.000060
C       -4.020969    0.338099   -0.000011
H       -3.552991   -1.627531    0.912994
H       -3.553018   -1.627649   -0.912793
H       -4.567165    0.617348    0.903853
H       -4.567180    0.617249   -0.903898

23
Ni-O-t_181, G=-706.661825 a.u.
C        0.822575    2.383231   -0.000049
C        2.162141    2.182293    0.000106
C        2.389471    0.747706    0.000069
C        1.117616    0.190715   -0.000131
C        3.482702   -0.139611    0.000219
C        0.765332   -1.160777   -0.000145
C        1.878726   -2.022198    0.000003
C        3.190325   -1.505394    0.000173
H        4.507870    0.216028    0.000368
H        0.202125    3.265947   -0.000117
H        2.909385    2.964616    0.000223
H        4.014903   -2.214256    0.000288
O        0.137114    1.173289   -0.000188
O       -0.512506   -1.518855   -0.000247
H        1.709783   -3.094742    0.000005
Ni      -1.605959   -0.034043   -0.000166
H       -2.804438    1.285195    0.000005
C       -3.276800   -0.856903    0.000386
C       -3.722711    0.576064    0.000306
H       -3.455608   -1.429854    0.910075
H       -3.456044   -1.430036   -0.909107
H       -4.256899    0.892194    0.900439
H       -4.257342    0.891884   -0.899675

23
Ni-O-t_182, G=-1091.402823 a.u.
C       -0.250803    2.323408   -0.000011
C       -1.587193    2.492379   -0.000001
C       -2.200198    1.176164    0.000002
C       -1.136215    0.275141   -0.000005
C       -3.502719    0.653208    0.000012
C       -1.284780   -1.096481   -0.000002
C       -2.570036   -1.620811    0.000008
C       -3.664024   -0.732230    0.000014
H       -4.367354    1.308332    0.000017
H        0.597645    2.987683   -0.000014
H       -2.095073    3.447071    0.000003
H       -4.664693   -1.151723    0.000021
O        0.073102    0.947063   -0.000013
H       -2.728560   -2.693630    0.000012
Cl       0.191326   -2.074523   -0.000006
Ni       1.675496   -0.153365   -0.000013
H        3.109081   -1.083104   -0.000002
C        3.080622    1.105718    0.000021
C        3.847216   -0.160900    0.000028
H        3.079733    1.696593    0.916722
H        3.079761    1.696606   -0.916672
H        4.423475   -0.358405    0.906687
H        4.423521   -0.358395   -0.906605

23
Ni-O-t_183, G=-731.032579 a.u.
C       -0.323396    2.260367   -0.000117
C       -1.669699    2.340940    0.000078
C       -2.201207    0.987440    0.000037
C       -1.078518    0.168087   -0.000203
C       -3.458256    0.357672    0.000227
C       -1.124017   -1.205774   -0.000177
C       -2.345904   -1.845095    0.000013
C       -3.505992   -1.037395    0.000197
H       -4.375074    0.937159    0.000410
H        0.480615    2.978189   -0.000189
H       -2.235077    3.262822    0.000240
H       -4.471122   -1.532921    0.000344
O        0.088761    0.906382   -0.000343
H       -2.409095   -2.927556    0.000036
F        0.107130   -1.845094   -0.000277
Ni       1.635880   -0.268363    0.000054
H        2.975316   -1.346446    0.000396
C        3.151791    0.835781   -0.000002
C        3.793811   -0.503714    0.000276
H        3.210570    1.425629    0.915636
H        3.210696    1.425310   -0.915837
H        4.351250   -0.751387    0.906459
H        4.351354   -0.751721   -0.905752

27
Ni-O-t_184, G=-746.303946 a.u.
C        0.401478   -2.470741   -0.000021
C        1.750082   -2.521949   -0.000047
C        2.249231   -1.156641   -0.000008
C        1.111988   -0.362475    0.000043
C        3.492603   -0.498685   -0.000027
C        1.083895    1.019052    0.000066
C        2.311695    1.669528    0.000041
C        3.494803    0.894545   -0.000002
H        4.424724   -1.052980   -0.000066
H       -0.384905   -3.207812   -0.000026
H        2.336408   -3.430536   -0.000087
H        4.444053    1.420379   -0.000020
O       -0.037847   -1.130441    0.000040
O       -0.197474    1.558771    0.000117
H        2.379640    2.751223    0.000052
C       -0.323351    3.000430   -0.000127
H        0.142388    3.410448    0.899693
H        0.142189    3.410132   -0.900195
H       -1.391321    3.212530   -0.000035
Ni      -1.601365    0.027436    0.000000
H       -2.997440    1.011963   -0.000016
C       -3.052289   -1.173267   -0.000023
C       -3.773742    0.121720    0.000014
H       -3.082754   -1.765718    0.915121
H       -3.082776   -1.765651   -0.915209
H       -4.343852    0.341042    0.905503
H       -4.343916    0.341028   -0.905440

29
Ni-O-t_185, G=-1051.133593 a.u.
C       -3.327903    1.622977    0.275766
C       -1.977626    1.844331    0.113844
C       -0.910823    0.920844   -0.120808
C       -4.089875    0.416621    0.246608
C       -1.155619   -0.478632   -0.102267
C       -3.644689   -0.872841    0.112312
C       -2.289893   -1.291170   -0.017258
H       -3.919429    2.521457    0.435400
H       -1.678320    2.887718    0.154251
H       -5.163065    0.546036    0.357321
H       -4.387713   -1.665634    0.130117
C       -0.476751   -2.613850   -0.144040
H        0.296616   -3.364400   -0.198794
C       -1.823513   -2.654614   -0.056595
H       -2.437451   -3.543562   -0.016508
O       -0.040761   -1.302398   -0.170106
P        0.733257    1.415205   -0.572553
C        1.026746    3.096688    0.151978
H        2.076736    3.343518   -0.029266
H        0.420596    3.855703   -0.351541
H        0.841089    3.127429    1.229594
Ni       1.833176   -0.376216   -0.019930
H        2.953437   -1.802259    0.341579
C        3.550752    0.315915    0.235506
C        3.886795   -1.138393    0.446438
H        3.622751    0.957560    1.114786
H        3.970689    0.779923   -0.657363
H        4.234812   -1.373522    1.455209
H        4.561935   -1.552075   -0.306498

31
Ni-O-t_186, G=-1052.375764 a.u.
C       -2.643353   -1.055771   -0.000002
C       -1.385703   -0.449978   -0.000001
C       -1.136273    0.916438    0.000002
C       -2.276636    1.733504    0.000000
C       -3.563899    1.168036   -0.000001
C       -3.765667   -0.213792   -0.000001
H       -2.174353    2.814813    0.000000
H       -4.424889    1.828869   -0.000001
H       -4.770909   -0.622967   -0.000001
C        0.915750    2.454194    1.461611
H        1.965209    2.763653    1.485038
H        0.284161    3.347250    1.416623
H        0.692051    1.902099    2.378299
C       -1.054573   -2.653789   -0.000001
H       -0.409106   -3.518069   -0.000003
C        0.915730    2.454098   -1.461705
H        0.284125    3.347145   -1.416779
H        1.965183    2.763575   -1.485158
H        0.692040    1.901932   -2.378353
O       -0.391016   -1.416709   -0.000002
C       -2.392808   -2.483927   -0.000003
H       -3.126688   -3.277898   -0.000005
P        0.627873    1.377760   -0.000011
Ni       1.515461   -0.621197    0.000062
H        2.471969   -2.187641    0.000182
C        3.328687   -0.154749    0.000062
C        3.491715   -1.652067   -0.000143
H        3.648767    0.360704    0.906794
H        3.648858    0.361014   -0.906455
H        3.966736   -2.048497    0.900284
H        3.966151   -2.048379   -0.900923

25
Ni-O-t_187, G=-1068.110381 a.u.
C        3.367540   -1.633433    0.000010
C        2.019927   -1.926548    0.000002
C        0.887867   -1.055579   -0.000005
C        4.052996   -0.386550    0.000014
C        1.047854    0.350590   -0.000003
C        3.524099    0.881165    0.000011
C        2.146259    1.221744    0.000002
H        4.018429   -2.504405    0.000014
H        1.764522   -2.982986   -0.000000
H        5.137447   -0.454496    0.000021
H        4.220397    1.715412    0.000014
C        0.259678    2.442485   -0.000011
H       -0.554738    3.150568   -0.000018
C        1.605088    2.557617   -0.000003
H        2.170971    3.478808   -0.000001
O       -0.106707    1.110775   -0.000011
S       -0.682544   -1.754840   -0.000015
Ni      -1.895829    0.057539   -0.000008
H       -3.089924    1.393343   -0.000012
C       -3.591171   -0.744268    0.000021
C       -4.014910    0.691832    0.000027
H       -3.777417   -1.314118    0.910374
H       -3.777451   -1.314122   -0.910323
H       -4.542984    1.008905    0.902308
H       -4.543042    1.008901   -0.902222

23
Ni-O-t_188, G=-1029.641312 a.u.
C        0.314359    2.307690    0.000327
C        1.658457    2.449678    0.000067
C        2.239683    1.119568   -0.000079
C        1.159197    0.241645    0.000090
C        3.527589    0.557264   -0.000332
C        1.184680   -1.146438    0.000058
C        2.486817   -1.674733   -0.000187
C        3.617725   -0.835883   -0.000378
H        4.417928    1.178000   -0.000473
H       -0.516557    2.994086    0.000513
H        2.185615    3.394151    0.000005
H        4.601192   -1.298710   -0.000565
O       -0.034936    0.957186    0.000318
H        2.617050   -2.752720   -0.000242
S       -0.338458   -2.037717    0.000237
Ni      -1.631278   -0.147691    0.000269
H       -3.019599   -1.077212   -0.000341
C       -3.065474    1.132775   -0.000482
C       -3.785965   -0.158560   -0.000688
H       -3.109535    1.725253   -0.914884
H       -3.110485    1.725736    0.913561
H       -4.358367   -0.382664   -0.903871
H       -4.359047   -0.382629    0.902069

27
Ni-O-t_189, G=-1069.297058 a.u.
C       -0.353617   -2.465030    0.337287
C       -1.694507   -2.600009    0.316130
C       -2.263437   -1.284156    0.089494
C       -1.176405   -0.416816   -0.008995
C       -3.546613   -0.731734   -0.044980
C       -1.250107    0.947200   -0.234390
C       -2.534891    1.478167   -0.382381
C       -3.660391    0.640072   -0.277301
H       -4.432727   -1.354400    0.022651
H        0.472977   -3.143414    0.470827
H       -2.230634   -3.530037    0.446140
H       -4.646543    1.078335   -0.391733
O        0.010368   -1.117061    0.141149
H       -2.664993    2.536831   -0.583893
S        0.286763    1.857194   -0.379944
C        0.376576    2.733780    1.239794
H        1.331095    3.265596    1.254437
H       -0.439462    3.456386    1.293153
H        0.320846    2.029193    2.070730
Ni       1.634900   -0.071748   -0.119558
H        3.090773    0.756972   -0.347837
C        2.985362   -1.407252   -0.014913
C        3.796889   -0.199355   -0.257942
H        2.892609   -2.126623   -0.829009
H        3.029558   -1.854563    0.978581
H        4.308220   -0.159676   -1.222248
H        4.446783    0.106544    0.564903

29
Ni-O-t_190, G=-760.760229 a.u.
C        0.749227   -2.767060   -0.000061
C        2.094450   -2.602968   -0.000010
C        1.199862   -0.524938    0.000050
H        2.888772   -3.333761   -0.000002
N        2.346196   -1.231079    0.000062
N        0.213550   -1.481781   -0.000017
C        3.691915   -0.656817    0.000013
H        4.234197   -0.979157    0.892677
H        4.233530   -0.977710   -0.893576
H        3.605828    0.429088    0.000946
H        0.153977   -3.665692   -0.000103
C       -1.131217   -1.062294   -0.000008
C       -2.210551   -1.938667   -0.000036
N       -1.275964    0.282540    0.000030
C       -3.495619   -1.398094   -0.000019
H       -2.057241   -3.011168   -0.000068
C       -2.523509    0.791415    0.000049
C       -3.657375   -0.012891    0.000026
H       -4.358387   -2.056542   -0.000041
H       -2.594642    1.871172    0.000080
H       -4.640810    0.443004    0.000041
Ni       0.394413    1.256437    0.000014
H        1.809382    2.175876   -0.000074
C       -0.196773    3.073490   -0.000031
C        1.270904    3.243259   -0.000072
H       -0.724178    3.350559    0.913408
H       -0.724228    3.350509   -0.913455
H        1.697954    3.684636    0.903150
H        1.697927    3.684592   -0.903327

31
Ni-O-t_191, G=-836.970261 a.u.
C        1.690277    1.862256   -0.000002
C        0.916361    2.996610    0.000000
C       -0.538391    1.238844    0.000001
H        1.193834    4.039189    0.000001
N       -0.415134    2.586747    0.000003
N        0.759686    0.819064   -0.000002
C       -1.540736    3.522548    0.000005
H       -1.501192    4.151438    0.893087
H       -1.501208    4.151422   -0.893090
H       -2.466541    2.948380    0.000019
C        1.099374   -0.516923   -0.000000
C        2.456764   -0.870332   -0.000001
N        0.057425   -1.367406    0.000002
C        2.719750   -2.252430    0.000001
C        0.342633   -2.682334    0.000005
C        1.658648   -3.153629    0.000004
H        3.745818   -2.608548    0.000001
H       -0.503206   -3.358325    0.000008
H        1.837777   -4.222892    0.000007
C        3.444821    0.194590   -0.000004
H        4.494503   -0.080845   -0.000005
C        3.081746    1.507362   -0.000004
H        3.827003    2.294875   -0.000005
Ni      -1.647813   -0.412241   -0.000000
H       -3.177104    0.315696    0.000006
C       -2.886291   -1.862545   -0.000005
C       -3.800944   -0.700698   -0.000003
H       -2.843029   -2.456681    0.913391
H       -2.843016   -2.456671   -0.913406
H       -4.401395   -0.571537    0.903213
H       -4.401387   -0.571527   -0.903223

27
Ni-O-t_192, G=-722.236254 a.u.
C        1.957567   -2.092735   -0.000000
C       -0.540042   -1.626301   -0.000001
C       -1.239878   -2.819417   -0.000003
C        3.027664   -1.248245    0.000006
C        1.156507    0.032749    0.000003
H        4.087233   -1.452684    0.000010
N        2.518319    0.043908    0.000011
N        0.833026   -1.292496   -0.000002
C        3.336805    1.245508   -0.000014
H        3.971012    1.279063    0.891904
H        3.970794    1.279188   -0.892082
H        2.674608    2.111672    0.000128
C       -2.647384   -1.044882   -0.000001
H       -3.499096   -0.378912   -0.000001
C       -2.610723   -2.433429   -0.000002
H       -3.464645   -3.098793   -0.000003
H        1.905764   -3.169986    0.000001
H       -0.837147   -3.824028   -0.000003
N       -1.371537   -0.545949   -0.000000
Ni      -0.497998    1.116506    0.000002
H        0.192206    2.687653    0.000004
C       -1.979963    2.313214   -0.000002
C       -0.841022    3.269222    0.000002
H       -2.577098    2.263719    0.910304
H       -2.577092    2.263719   -0.910311
H       -0.739229    3.882439    0.899587
H       -0.739223    3.882440   -0.899581

29
Ni-O-t_193, G=-798.438918 a.u.
C       -2.247530    1.042476    0.000039
C       -0.873266   -0.935661    0.000015
C       -1.956174   -1.805561    0.000001
C       -3.252918   -1.194309    0.000003
C       -3.399352    0.181514    0.000030
C       -1.915367    2.389642    0.000035
C        0.071898    1.241898   -0.000061
H       -4.148942   -1.810296   -0.000005
H       -4.387035    0.629303    0.000045
H       -2.533122    3.273541    0.000053
N       -0.521968    2.469745   -0.000014
N       -1.005092    0.417347    0.000023
C        0.206767    3.728556   -0.000054
H       -0.040580    4.313941   -0.891546
H       -0.040462    4.313931    0.891476
H        1.274536    3.507369   -0.000128
C        0.056144   -2.863439   -0.000037
H        0.860721   -3.586372   -0.000042
C       -1.313041   -3.096696   -0.000043
H       -1.789224   -4.068535   -0.000065
N        0.336949   -1.499270   -0.000006
Ni       1.648176   -0.088433    0.000005
H        2.918683    1.078932    0.000041
C        3.255685   -1.095267    0.000037
C        3.797292    0.291200    0.000027
H        3.396149   -1.677837   -0.910406
H        3.396109   -1.677891    0.910448
H        4.347069    0.579541   -0.899953
H        4.347100    0.579641    0.899958

26
Ni-O-t_194, G=-705.042685 a.u.
C        0.622840    1.524645    0.000001
C        0.943212    2.892437    0.000017
C       -0.280495    3.579469    0.000007
C       -1.289247    2.602482   -0.000015
N       -0.748987    1.363473   -0.000013
H        1.934776    3.327976    0.000032
H       -0.426341    4.652173    0.000012
H       -2.363481    2.745134   -0.000027
C        1.396389    0.323708   -0.000001
C        2.806373    0.253575   -0.000005
N        0.660018   -0.837184    0.000009
C        3.435538   -0.977396   -0.000002
H        3.376724    1.176225   -0.000013
C        1.285552   -2.029119    0.000008
C        2.665817   -2.152317    0.000006
H        4.520839   -1.033414   -0.000005
H        0.640215   -2.899587    0.000010
H        3.124167   -3.134954    0.000008
Ni      -1.221490   -0.505190   -0.000008
H       -2.926997   -0.242486   -0.000017
C       -1.994177   -2.238055   -0.000019
C       -3.217317   -1.380525    0.000038
H       -1.815691   -2.816043    0.908700
H       -1.815765   -2.815999   -0.908781
H       -3.835386   -1.445542    0.899360
H       -3.835477   -1.445608   -0.899219

26
Ni-O-t_195, G=-725.274022 a.u.
C       -1.598636    2.302324    0.000333
C       -0.780534    3.382837   -0.000153
C        0.568719    2.897400   -0.000387
C        0.511001    1.535622   -0.000029
O       -0.829286    1.151948    0.000456
H       -2.665743    2.152099    0.000686
H       -1.094079    4.417051   -0.000330
H        1.465706    3.500484   -0.000795
C        1.443959    0.425436   -0.000032
C        2.832066    0.600468   -0.000024
N        0.879593   -0.813316    0.000005
C        3.652561   -0.522266    0.000037
H        3.253419    1.599679   -0.000052
C        1.686461   -1.891971    0.000094
C        3.072391   -1.793364    0.000112
H        4.731969   -0.407937    0.000043
H        1.195367   -2.859115    0.000148
H        3.678253   -2.692420    0.000184
Ni      -1.107154   -0.772438   -0.000048
H       -1.393144   -2.431892   -0.000214
C       -2.998544   -0.943819    0.000172
C       -2.583264   -2.361171   -0.000371
H       -3.447662   -0.554798   -0.914407
H       -3.447599   -0.555561    0.915105
H       -2.818038   -2.924972   -0.905828
H       -2.818087   -2.925716    0.904613

28
Ni-O-t_196, G=-801.457855 a.u.
C        3.183657    1.396926   -0.000093
C        1.802385    1.655480   -0.000027
C        0.804680    0.674992    0.000015
C        3.827786    0.155974   -0.000125
C        0.820669   -0.703827    0.000031
C        3.312282   -1.153519   -0.000090
C        1.980134   -1.576495   -0.000017
H        3.832364    2.269333   -0.000121
H        4.912951    0.211982   -0.000181
H        4.059604   -1.944269   -0.000121
O       -0.442099    1.263598    0.000080
N       -0.331853   -1.404901    0.000108
C        0.043392   -2.729636    0.000107
H       -0.708928   -3.507970    0.000166
C       -0.233846    2.648392    0.000097
C        1.086455    2.920531    0.000023
H        1.527671    3.907637    0.000012
H       -1.130033    3.247944    0.000158
C        1.421292   -2.883868    0.000036
H        1.964114   -3.818892    0.000022
Ni      -1.875813   -0.168164    0.000084
H       -3.105378   -1.318579   -0.000478
C       -3.485773    0.840712   -0.000029
C       -4.009621   -0.539423   -0.000329
H       -3.607944    1.422186   -0.914830
H       -3.608272    1.421932    0.914890
H       -4.537249   -0.847081   -0.905787
H       -4.537322   -0.847550    0.904923

24
Ni-O-t_197, G=-686.758749 a.u.
C        0.267707    2.626947   -0.000125
C       -0.941062    3.236497    0.000037
C       -1.952764    2.215712    0.000155
C       -1.319514    1.003664    0.000059
O        0.065293    1.250008   -0.000097
H        1.295607    2.947244   -0.000240
H       -1.106845    4.305196    0.000068
H       -3.022444    2.365143    0.000278
C       -1.619433   -0.394857    0.000043
C       -2.812690   -1.121388    0.000114
N       -0.538044   -1.260182   -0.000084
C       -2.442665   -2.482738    0.000028
H       -3.815731   -0.713920    0.000216
C       -1.047707   -2.521892   -0.000091
H       -3.108902   -3.336074    0.000066
H       -0.393766   -3.385523   -0.000168
Ni       1.153226   -0.358589   -0.000140
H        2.099718   -1.749633    0.000364
C        2.947362    0.286752    0.000124
C        3.146979   -1.182998    0.000276
H        3.223117    0.818492    0.911822
H        3.223480    0.818401   -0.911519
H        3.601079   -1.600738    0.902122
H        3.601048   -1.601069   -0.901430

31
Pd-A-s_001, G=-773.480059 a.u.
C       -2.798985    2.291138    0.015343
C       -1.560804    2.853738    0.028999
C       -1.324708    0.570332   -0.006485
N       -2.634095    0.911397   -0.006902
H       -3.772847    2.756113    0.018603
H       -1.247506    3.884959    0.046730
C        1.559609    2.854301    0.029753
C        2.798008    2.292177    0.016016
H        1.245917    3.885396    0.047908
H        3.771699    2.757503    0.019715
N        0.690277    1.777674    0.014703
N       -0.691062    1.777419    0.014796
N        2.633653    0.912380   -0.006870
C        1.324388    0.570833   -0.006968
C       -3.748992   -0.036444   -0.028825
H       -4.360954    0.089638    0.868025
H       -4.360917    0.131963   -0.918646
H       -3.337659   -1.043306   -0.053507
C        3.748912   -0.035035   -0.029363
H        4.360991    0.090922    0.867423
H        3.337966   -1.042036   -0.054414
H        4.360613    0.133966   -0.919228
Pd       0.000247   -1.043590   -0.010582
C        1.220673   -2.896573   -0.175283
H        1.309915   -2.939186   -1.259806
H        2.145211   -3.020221    0.379993
C        0.000722   -3.220089    0.448859
H        0.000834   -3.450480    1.512842
C       -1.219438   -2.897776   -0.175225
H       -1.308405   -2.939660   -1.259794
H       -2.143958   -3.022145    0.379905

33
Pd-A-s_002, G=-849.683890 a.u.
C        2.077033    2.710680    0.008464
C        2.541271    1.414122    0.013331
C        0.217987    1.378158   -0.010516
N        0.686088    2.659078   -0.006549
H        2.613811    3.646668    0.013618
C        2.540701   -1.414889    0.013272
C        2.075966   -2.711282    0.008260
H        2.612422   -3.647456    0.013226
N        1.367994   -0.676629    0.000847
N        1.368262    0.676295    0.000824
N        0.685063   -2.659153   -0.006594
C        0.217485   -1.378012   -0.010566
C       -0.166758    3.848621   -0.017643
H        0.026155    4.453501    0.872069
H        0.030671    4.440761   -0.914954
H       -1.204838    3.520010   -0.018405
C       -0.168272   -3.848352   -0.017623
H        0.024467   -4.453335    0.872056
H       -1.206210   -3.519311   -0.018299
H        0.028850   -4.440543   -0.914967
C        3.786262   -0.682870    0.026886
H        4.717631   -1.236751    0.037586
C        3.786539    0.681593    0.026918
H        4.718135    1.235091    0.037651
Pd      -1.412093    0.000209   -0.012315
C       -3.252403   -1.217440   -0.173333
H       -3.300771   -1.304706   -1.257609
H       -3.354295   -2.145384    0.380819
C       -3.576712    0.000466    0.456676
H       -3.802858    0.000689    1.521326
C       -3.252963    1.218065   -0.173896
H       -3.300503    1.304492   -1.258272
H       -3.355032    2.146375    0.379592

15
Pd-A-s_003, G=-1241.536588 a.u.
C        2.759293   -0.663093    0.026539
H        3.677087   -1.239338    0.039980
C        2.759266    0.663259    0.026611
H        3.677059    1.239505    0.040101
Cl       1.330653    1.677503    0.002588
Cl       1.330705   -1.677403    0.002424
Pd      -0.601208   -0.000174   -0.010419
C       -2.409197   -1.199751   -0.202178
H       -2.475047   -1.265711   -1.287397
H       -2.413980   -2.142552    0.338389
C       -2.734473    0.000384    0.465876
H       -2.961105    0.000700    1.529370
C       -2.408845    1.200056   -0.202787
H       -2.474529    1.265442   -1.288050
H       -2.413289    2.143130    0.337302

21
Pd-A-s_004, G=-1395.153908 a.u.
C        3.143213   -1.401401    0.039639
C        1.941294   -0.697291   -0.014356
C        1.941106    0.697203   -0.014425
C        3.142771    1.401738    0.039481
C        4.345471    0.698120    0.093192
C        4.345686   -0.697395    0.093279
H        3.132112   -2.486113    0.039775
H        3.131317    2.486445    0.039497
H        5.280186    1.247432    0.135809
H        5.280573   -1.246409    0.135978
Cl       0.449156    1.657605   -0.087587
Cl       0.449686   -1.658143   -0.087457
Pd      -1.465920   -0.000092   -0.011257
C       -3.277075   -1.200114   -0.131907
H       -3.387873   -1.266725   -1.213322
H       -3.261803   -2.142645    0.408725
C       -3.575708    0.000211    0.548227
H       -3.758642    0.000050    1.620079
C       -3.276141    1.200673   -0.131444
H       -3.387299    1.267936   -1.212786
H       -3.260278    2.142915    0.409681

15
Pd-A-s_005, G=-520.795006 a.u.
C        2.778413   -0.661033    0.025343
H        3.642529   -1.310112    0.046757
C        2.778334    0.661156    0.025387
H        3.642358    1.310362    0.046676
F        1.585476    1.338868   -0.005547
F        1.585659   -1.338933   -0.005703
Pd      -0.369508    0.000055   -0.000752
C       -2.150531   -1.196388   -0.215118
H       -2.222648   -1.261997   -1.300179
H       -2.133190   -2.140644    0.323647
C       -2.486741   -0.000118    0.459103
H       -2.726233   -0.000057    1.519660
C       -2.150935    1.196135   -0.215308
H       -2.222900    1.261490   -1.300394
H       -2.133990    2.140521    0.323239

21
Pd-A-s_006, G=-674.419856 a.u.
C        2.992973   -1.414629    0.013642
C        1.814349   -0.692736   -0.015734
C        1.814487    0.693028   -0.015617
C        2.993358    1.414542    0.013883
C        4.194942    0.698539    0.043864
C        4.194757   -0.698962    0.043750
H        2.965018   -2.499008    0.012550
H        2.965718    2.498930    0.012977
H        5.133792    1.241432    0.067509
H        5.133457   -1.242118    0.067296
F        0.595383   -1.344476   -0.047611
F        0.595770    1.345099   -0.047367
Pd      -1.323892   -0.000347   -0.005732
C       -3.105942   -1.196011   -0.185592
H       -3.200000   -1.262888   -1.268832
H       -3.080939   -2.139879    0.353398
C       -3.429883    0.000830    0.493719
H       -3.648716    0.001333    1.558699
C       -3.104477    1.196796   -0.186475
H       -3.198826    1.263226   -1.269719
H       -3.078216    2.140955    0.351967

23
Pd-A-s_007, G=-510.442781 a.u.
N        1.258536    1.353116   -0.007217
C        2.382451    0.737427   -0.026343
H        3.335763    1.270446   -0.045376
C        2.382495   -0.737188   -0.026345
H        3.335835   -1.270152   -0.045463
N        1.258626   -1.352975   -0.007196
C        1.218035    2.810327   -0.010566
H        0.661132    3.142588   -0.892284
H        0.673700    3.147468    0.877066
H        2.220476    3.252108   -0.019388
C        1.218288   -2.810194   -0.010500
H        0.674905   -3.147371    0.877714
H        0.660520   -3.142570   -0.891617
H        2.220770   -3.251860   -0.020308
Pd      -0.438285   -0.000052    0.015867
C       -2.243532    1.207849    0.194178
H       -2.301570    1.288076    1.279095
H       -2.298391    2.143893   -0.354053
C       -2.585121   -0.000022   -0.448897
H       -2.819127    0.000073   -1.511396
C       -2.243216   -1.208004    0.193935
H       -2.301552   -1.288556    1.278815
H       -2.297884   -2.143901   -0.354567

29
Pd-A-s_008, G=-739.095787 a.u.
C        0.347831   -2.685716   -0.009965
C        1.475339   -3.502095   -0.001403
C        2.729703   -2.896959    0.013561
C        2.812104   -1.506156    0.018034
C        1.640750   -0.742438    0.007798
N        0.424700   -1.345615   -0.005233
H        3.635057   -3.495651    0.021200
H       -0.650084   -3.107536   -0.020702
H        1.363150   -4.580658   -0.006050
H        3.783715   -1.028140    0.028681
C        1.640654    0.742704    0.008121
C        2.811848    1.506594    0.022320
N        0.424548    1.345679   -0.008096
C        2.729229    2.897388    0.017728
H        3.783492    1.028742    0.036748
C        0.347474    2.685770   -0.013132
C        1.474827    3.502326   -0.001310
H        3.634456    3.496224    0.028545
H       -0.650475    3.107421   -0.026873
H        1.362487    4.580872   -0.006388
Pd      -1.246017   -0.000086   -0.012861
C       -3.048050   -1.209342   -0.182783
H       -3.123699   -1.295514   -1.265862
H       -3.105898   -2.141570    0.372281
C       -3.383050    0.000675    0.460306
H       -3.607111    0.002920    1.524908
C       -3.048918    1.207989   -0.188063
H       -3.124002    1.289247   -1.271558
H       -3.107471    2.142721    0.362697

31
Pd-A-s_009, G=-815.316738 a.u.
C        1.238394   -3.469693   -0.003931
C        2.463506   -2.833242    0.008006
C        2.516832   -1.420509    0.010825
C        1.286001   -0.719630    0.001271
C        0.064885   -2.695186   -0.011641
C        3.747270   -0.681269    0.021972
C        1.285887    0.719708    0.001254
C        2.516604    1.420774    0.011029
C        3.747155    0.681718    0.022127
C        2.463090    2.833507    0.008381
H        3.386837    3.405115    0.015602
C        1.237888    3.469793   -0.003793
C        0.064497    2.695133   -0.012076
H        4.682655   -1.232772    0.029872
H        1.163322   -4.551538   -0.006934
H        3.387325   -3.404744    0.014962
H       -0.911429   -3.166366   -0.019678
H        4.682449    1.233373    0.030168
H        1.162633    4.551626   -0.006682
H       -0.911888    3.166157   -0.020565
N        0.083637    1.363874   -0.009338
N        0.083840   -1.363951   -0.008857
Pd      -1.584857   -0.000042   -0.012850
C       -3.385836   -1.208969   -0.181306
H       -3.463434   -1.292198   -1.264456
H       -3.441020   -2.142807    0.371187
C       -3.719408   -0.000257    0.465532
H       -3.941028   -0.000264    1.530634
C       -3.386599    1.208569   -0.181324
H       -3.463883    1.291680   -1.264507
H       -3.442447    2.142529    0.370910

29
Pd-A-s_010, G=-664.022276 a.u.
C        2.892968    1.436700    0.037560
C        1.609095    0.755910   -0.013638
C        4.044211    0.725049    0.081719
C        1.609051   -0.756027   -0.013640
C        2.892900   -1.436878    0.037355
C        4.044177   -0.725284    0.081549
H        4.997572    1.242731    0.124930
H        4.997518   -1.243020    0.124528
N        0.442092   -1.330952   -0.059110
N        0.442201    1.330960   -0.059203
H        2.926433    2.518052    0.054111
H        2.926352   -2.518233    0.053601
C        0.259208    2.776540   -0.083052
H       -0.477439    3.014802   -0.854976
H       -0.155296    3.092366    0.881489
H        1.171962    3.341026   -0.281749
C        0.258786   -2.776482   -0.082827
H       -0.157799   -3.091775    0.880977
H       -0.476379   -3.014821   -0.856165
H        1.171752   -3.341361   -0.279385
Pd      -1.222307    0.000081   -0.024880
C       -3.038841   -1.209695   -0.119002
H       -3.144344   -1.291375   -1.200308
H       -3.077092   -2.144426    0.432614
C       -3.350949   -0.000100    0.534801
H       -3.536233   -0.000241    1.607010
C       -3.038825    1.209688   -0.118690
H       -3.144460    1.291705   -1.199962
H       -3.077153    2.144278    0.433165

27
Pd-A-s_011, G=-737.805441 a.u.
C        2.572464    1.454290    0.016437
C        1.332444    0.709919   -0.005026
C        3.736771    0.746239    0.035496
C        1.333061   -0.709789   -0.005127
C        2.573829   -1.452993    0.016229
C        3.737469   -0.743872    0.035503
C        2.118314   -2.852190    0.010451
H        2.739137   -3.737218    0.021073
C        0.759760   -2.812148   -0.011430
H        4.704873    1.239221    0.051835
H        4.706027   -1.235952    0.051927
H        0.054676   -3.630941   -0.022247
N        0.268426   -1.461076   -0.021360
C        0.757116    2.811745   -0.011336
H        0.051282    3.629891   -0.022189
N        0.267098    1.460235   -0.021455
C        2.115638    2.853064    0.010672
H        2.735642    3.738663    0.021428
Pd      -1.462719   -0.000473   -0.027222
C       -3.260187   -1.205760   -0.160630
H       -3.347383   -1.284724   -1.243596
H       -3.281681   -2.143014    0.387706
C       -3.585270    0.000172    0.497106
H       -3.792275    0.000735    1.564886
C       -3.259244    1.205357   -0.161693
H       -3.346771    1.283686   -1.244685
H       -3.280133    2.143102    0.385846

29
Pd-A-s_012, G=-776.777684 a.u.
C        3.675440    1.273063    0.016074
C        2.320626    1.620822    0.005909
C        1.212044    0.699037   -0.001949
C        4.261818   -0.000181    0.020354
C        1.212005   -0.699060   -0.001996
C        3.675330   -1.273380    0.016203
C        2.320481   -1.620984    0.005994
H        4.376126    2.107400    0.021282
H        5.349762   -0.000222    0.028288
H        4.375936   -2.107782    0.021591
C        0.340960   -2.703685   -0.008354
H       -0.450670   -3.442603   -0.014394
C        1.706087   -2.915150    0.001696
H        2.214696   -3.870171    0.004921
N        0.032726   -1.362600   -0.010536
C        1.706399    2.915070    0.001401
H        2.215100    3.870042    0.004427
C        0.341249    2.703771   -0.008290
H       -0.450283    3.442797   -0.014226
N        0.032835    1.362727   -0.010368
Pd      -1.605002    0.000160   -0.010421
C       -3.397406   -1.216326   -0.184320
H       -3.486250   -1.307221   -1.265403
H       -3.456067   -2.147113    0.372140
C       -3.718828   -0.000333    0.459341
H       -3.927274   -0.000682    1.527593
C       -3.397364    1.216175   -0.183637
H       -3.486823    1.307761   -1.264618
H       -3.456110    2.146529    0.373532

31
Pd-A-s_013, G=-702.910676 a.u.
C        3.909316    1.230814    0.161816
C        2.554920    1.545507    0.143193
C        1.386046    0.745331    0.008331
C        4.550271    0.000453    0.028678
C        1.386712   -0.745460   -0.010855
C        3.912411   -1.229839   -0.120929
C        2.558124   -1.544422   -0.133259
H        4.565794    2.091230    0.287638
H        5.637051    0.000444    0.040696
H        4.571587   -2.089820   -0.235105
N        0.175662   -1.301018    0.057943
N        0.175400    1.300025   -0.079904
C        0.036340    2.746899   -0.120667
H        0.332701    3.219986    0.829062
H        0.644221    3.194012   -0.921246
H       -1.006943    2.997724   -0.309028
H        2.356175    2.604585    0.257922
H        2.361698   -2.602635   -0.259155
C        0.035638   -2.748272    0.073584
H        0.348220   -3.207700   -0.877492
H        0.629231   -3.207472    0.878110
H       -1.011218   -3.001094    0.238351
Pd      -1.441661    0.000539   -0.008654
C       -3.254848   -1.224795   -0.135653
H       -3.357979   -1.354155   -1.211473
H       -3.323588   -2.133818    0.455343
C       -3.561643    0.014507    0.466369
H       -3.760972    0.051713    1.535931
C       -3.253998    1.209145   -0.220732
H       -3.360052    1.263016   -1.302789
H       -3.322672    2.156964    0.305776

31
Pd-A-s_014, G=-590.179219 a.u.
C       -2.279557   -0.662795   -0.015614
H       -3.216336   -1.220581   -0.022853
C       -2.278693    0.665550   -0.015479
H       -3.214743    1.224556   -0.022532
N       -1.063161   -1.453885   -0.007941
N       -1.061251    1.455053   -0.007901
C       -1.051615   -2.323029    1.205970
H       -1.922027   -2.993263    1.210618
H       -0.139669   -2.923098    1.203909
H       -1.074023   -1.699305    2.101207
C       -1.048827    2.324914    1.205440
H       -0.136396    2.924248    1.202937
H       -1.918673    2.995886    1.209795
H       -1.071628    1.701788    2.101086
C       -1.028376   -2.308220   -1.231940
H       -0.119092   -2.912087   -1.217167
H       -1.901123   -2.974857   -1.263424
H       -1.028010   -1.673402   -2.119426
C       -1.025185    2.308644   -1.232457
H       -1.896704    2.976878   -1.264076
H       -0.114780    2.910830   -1.218278
H       -1.026265    1.673283   -2.119547
Pd       0.601620   -0.000418    0.012141
C        2.407442   -1.211975    0.206581
H        2.471678   -1.294064    1.290726
H        2.476862   -2.146477   -0.343097
C        2.744898   -0.001300   -0.434695
H        2.984468   -0.001151   -1.496114
C        2.408494    1.209363    0.207107
H        2.472752    1.290911    1.291293
H        2.478597    2.144069   -0.342138

37
Pd-A-s_015, G=-743.785138 a.u.
C       -2.858050    1.388325   -0.003200
C       -1.637229    0.700319   -0.002882
C       -1.637207   -0.700343   -0.002796
C       -2.858000   -1.388398   -0.003039
C       -4.066258   -0.697874   -0.002312
C       -4.066282    0.697753   -0.002397
H       -2.868975    2.473398   -0.004129
H       -2.868872   -2.473473   -0.003876
H       -5.001797   -1.248134   -0.001997
H       -5.001841    1.247980   -0.002157
C       -0.259039   -2.286304   -1.237914
H        0.706971   -2.794309   -1.234769
H       -1.055370   -3.039133   -1.280014
H       -0.328118   -1.645194   -2.118385
C       -0.259119    2.286706   -1.237664
H        0.706956    2.794582   -1.234476
H       -0.328375    1.645866   -2.118317
H       -1.055346    3.039654   -1.279443
N       -0.369466   -1.449442   -0.005236
N       -0.369497    1.449469   -0.005232
C       -0.267720    2.317277    1.206509
H        0.700669    2.820719    1.199626
H       -1.060003    3.075039    1.222211
H       -0.348978    1.699351    2.102564
C       -0.267649   -2.317568    1.206245
H       -1.059773   -3.075506    1.221675
H        0.700831   -2.820830    1.199325
H       -0.349113   -1.699922    2.102475
Pd       1.278988    0.000019    0.013202
C        3.089701   -1.210726    0.202838
H        3.159673   -1.291757    1.286686
H        3.160806   -2.145468   -0.346340
C        3.422575   -0.000036   -0.439926
H        3.656943   -0.000057   -1.502560
C        3.089673    1.210689    0.202815
H        3.159776    1.291816    1.286649
H        3.160829    2.145390   -0.346429

15
Pd-A-s_016, G=-471.586400 a.u.
C       -2.631256   -0.767009    0.026087
H       -3.578833   -1.322866    0.044371
C       -2.632355    0.766301    0.026387
H       -3.580856    1.320595    0.045433
O       -1.554172   -1.340803    0.009084
O       -1.556184    1.341714    0.009437
Pd       0.287096   -0.000263   -0.010453
C        2.071853    1.200372   -0.203485
H        2.132162    1.273547   -1.288959
H        2.070759    2.141552    0.339892
C        2.416198    0.000722    0.457036
H        2.651804    0.001065    1.518715
C        2.071853   -1.199539   -0.202707
H        2.133064   -1.273845   -1.288058
H        2.070573   -2.140321    0.341383

21
Pd-A-s_017, G=-625.188942 a.u.
C        2.924312   -1.469212    0.012255
C        1.653898   -0.773882   -0.001721
C        1.653640    0.773957   -0.001294
C        2.923885    1.469650    0.012858
C        4.062764    0.734121    0.024076
C        4.062977   -0.733344    0.023806
H        2.919964   -2.554044    0.012525
H        2.919217    2.554481    0.013552
H        5.027313    1.233359    0.034315
H        5.027670   -1.232307    0.033875
O        0.553072   -1.340058   -0.012031
O        0.552662    1.339819   -0.011485
Pd      -1.227347   -0.000903   -0.015049
C       -3.011335   -1.200489   -0.183303
H       -3.086766   -1.278596   -1.267353
H       -3.012925   -2.139586    0.363187
C       -3.348701    0.002250    0.475696
H       -3.570498    0.003555    1.540356
C       -3.008369    1.202740   -0.185588
H       -3.083273    1.278944   -1.269814
H       -3.007046    2.142925    0.359035

23
Pd-A-s_018, G=-664.124256 a.u.
C        3.862945    1.246539    0.013602
C        2.509022    1.563658    0.002059
C        1.357259    0.741594   -0.003209
C        4.490392   -0.000271    0.019516
C        1.357114   -0.741437   -0.003132
C        3.862677   -1.246933    0.013874
C        2.508671   -1.563753    0.002357
H        4.530127    2.107110    0.018363
H        5.577350   -0.000383    0.028523
H        4.529660   -2.107658    0.018850
H        2.257603    2.621801   -0.001675
H        2.257029   -2.621843   -0.001179
O        0.206853    1.318968   -0.010222
O        0.206554   -1.318557   -0.010170
Pd      -1.429916    0.000323   -0.006336
C       -3.199844   -1.211904   -0.194291
H       -3.298338   -1.301255   -1.274628
H       -3.227084   -2.146042    0.359140
C       -3.528610   -0.000894    0.458238
H       -3.739620   -0.001414    1.525611
C       -3.201093    1.211007   -0.193304
H       -3.299764    1.301217   -1.273559
H       -3.229297    2.144675    0.360876

23
Pd-A-s_019, G=-551.335484 a.u.
C       -2.424203    0.665939   -0.278736
H       -3.317985    1.256792   -0.444670
C       -2.424558   -0.664914   -0.278843
H       -3.318674   -1.255230   -0.444913
O       -1.238669    1.368569   -0.144165
C       -1.370590   -2.698569    0.413080
H       -2.104808   -3.261198   -0.170724
H       -0.392034   -3.167783    0.325088
H       -1.676754   -2.639683    1.461260
C       -1.368973    2.698899    0.413557
H       -2.104362    3.261441   -0.168850
H       -1.673192    2.639934    1.462298
H       -0.390656    3.168271    0.323722
O       -1.239427   -1.368205   -0.144362
Pd       0.530958   -0.000112   -0.034410
C        2.306685   -1.199971    0.198323
H        2.377794   -1.271702    1.282730
H        2.328255   -2.140675   -0.345656
C        2.652864   -0.000688   -0.463990
H        2.899576   -0.001374   -1.522973
C        2.306630    1.199498    0.196806
H        2.378221    1.272802    1.281080
H        2.328179    2.139450   -0.348486

25
Pd-A-s_020, G=-702.547197 a.u.
C        1.948182    0.719043    0.013286
C        2.917211    1.679269    0.043766
C        2.253782    2.949218    0.016942
C        0.922093    2.706632   -0.028313
O        0.702622    1.337066   -0.031790
H        3.983479    1.507235    0.079763
H        2.723476    3.922518    0.029236
H        0.037377    3.321072   -0.062874
C        1.948649   -0.718199    0.013192
C        2.918398   -1.677713    0.043384
O        0.703536   -1.337098   -0.031437
C        2.255876   -2.948136    0.016697
H        3.984552   -1.504894    0.079010
C        0.923996   -2.706492   -0.028117
H        2.726257   -3.921106    0.028745
H        0.039708   -3.321567   -0.062390
Pd      -1.123865   -0.000210   -0.015266
C       -2.908429   -1.198910   -0.179889
H       -3.010367   -1.270058   -1.261996
H       -2.905173   -2.140181    0.363600
C       -3.232099   -0.000645    0.494808
H       -3.443299   -0.000532    1.561389
C       -2.909315    1.197613   -0.180264
H       -3.011159    1.268322   -1.262398
H       -2.906400    2.139005    0.363007

27
Pd-A-s_021, G=-778.759114 a.u.
C        0.815143    2.808729   -0.011784
C        2.167090    2.793768    0.006408
C        2.594231    1.406169    0.013492
C        1.402089    0.686065   -0.001214
C        3.819811    0.695920    0.029773
C        1.401985   -0.685939   -0.001133
C        2.593856   -1.406423    0.013566
C        3.819638   -0.696505    0.029821
C        2.166301   -2.793910    0.006279
H        2.797768   -3.671794    0.013665
C        0.814376   -2.808533   -0.012139
H        4.761315    1.234919    0.041751
H        0.073898    3.591513   -0.023433
H        2.798761    3.671503    0.013818
H        4.761001   -1.235749    0.041844
H        0.072861   -3.591057   -0.023936
O        0.298049    1.500254   -0.016881
O        0.297646   -1.499832   -0.017142
Pd      -1.534372   -0.000475   -0.017460
C       -3.321752   -1.197096   -0.179785
H       -3.421535   -1.265928   -1.262304
H       -3.310114   -2.139272    0.361883
C       -3.642648    0.001495    0.497001
H       -3.855091    0.002375    1.563285
C       -3.319684    1.198624   -0.181349
H       -3.419402    1.266298   -1.263954
H       -3.306532    2.141496    0.359084

29
Pd-A-s_022, G=-704.948307 a.u.
C       -2.876492    1.399706    0.136569
C       -1.686880    0.703010   -0.046407
C       -1.686893   -0.702994   -0.046300
C       -2.876540   -1.399629    0.136694
C       -4.071716   -0.694856    0.317440
C       -4.071687    0.694985    0.317396
H       -2.888255    2.482730    0.142581
H       -2.888327   -2.482653    0.142796
H       -4.995530   -1.245410    0.460419
H       -4.995476    1.245588    0.460351
O       -0.452790    1.322981   -0.238097
O       -0.452815   -1.323062   -0.237724
C       -0.432313   -2.752783   -0.428564
H        0.596852   -3.007440   -0.674998
H       -0.736722   -3.262476    0.490046
H       -1.091316   -3.025307   -1.257153
C       -0.432171    2.752788   -0.428227
H        0.596893    3.007423   -0.675094
H       -1.091540    3.025827   -1.256355
H       -0.736061    3.262067    0.490789
Pd       1.319807   -0.000107   -0.008217
C        3.108321    1.199255    0.047239
H        3.354630    1.270854   -1.011293
H        3.042369    2.140058    0.587508
C        3.342783    0.000292    0.757292
H        3.417025    0.000527    1.842004
C        3.108764   -1.199044    0.047758
H        3.354995   -1.270954   -1.010769
H        3.043122   -2.139653    0.588397

25
Pd-A-s_023, G=-1159.791859 a.u.
C       -3.612833    0.689900    0.011988
C       -2.152589    0.757134    0.006704
C       -2.152724   -0.756642    0.006656
C       -3.612956   -0.689163    0.011856
H       -4.392383   -1.441746    0.014462
H       -4.392112    1.442636    0.014713
P       -0.722723   -1.627004    0.008339
P       -0.722317    1.627012    0.007934
C       -0.993727   -3.451467    0.000547
H       -0.535311   -3.888727   -0.891792
H       -0.527434   -3.896966    0.884682
H       -2.063028   -3.678376    0.004223
C       -0.992356    3.451599    0.000712
H       -0.526269    3.896466    0.885275
H       -0.533184    3.888922   -0.891206
H       -2.061519    3.679167    0.003887
Pd       1.050127    0.000098   -0.009212
C        2.906395    1.213222   -0.197271
H        2.932519    1.288093   -1.283047
H        2.981146    2.148500    0.348552
C        3.224909   -0.000754    0.442983
H        3.456923   -0.000963    1.505899
C        2.905714   -1.214326   -0.197605
H        2.931605   -1.288888   -1.283405
H        2.979805   -2.149795    0.347978

31
Pd-A-s_024, G=-1163.473523 a.u.
C        0.669828   -2.474361   -0.026331
H        1.225024   -3.413366   -0.040299
C       -0.669867   -2.474354   -0.026319
H       -1.225069   -3.413354   -0.040264
P        1.615300   -0.901795   -0.005530
P       -1.615310   -0.901764   -0.005554
C       -2.740051   -1.066477    1.445925
H       -3.416880   -0.206978    1.476106
H       -3.335290   -1.983496    1.380782
H       -2.156142   -1.081544    2.370204
C       -2.743582   -1.033683   -1.457597
H       -3.334819   -1.954656   -1.414407
H       -3.423635   -0.176289   -1.463701
H       -2.161838   -1.021937   -2.383218
C        2.740021   -1.066579    1.445943
H        3.335217   -1.983630    1.380824
H        3.416892   -0.207113    1.476132
H        2.156100   -1.081616    2.370216
C        2.743534   -1.033605   -1.457603
H        3.423882   -0.176442   -1.463378
H        3.334462   -1.954794   -1.414776
H        2.161791   -1.021297   -2.383218
Pd       0.000047    0.809724    0.009685
C        1.222832    2.678485    0.202148
H        1.307194    2.688021    1.287789
H        2.151546    2.797284   -0.346738
C       -0.000076    3.002704   -0.417543
H       -0.000134    3.248879   -1.478058
C       -1.222892    2.678430    0.202262
H       -1.307124    2.687846    1.287915
H       -2.151689    2.797183   -0.346494

37
Pd-A-s_025, G=-1317.084271 a.u.
C       -3.072601    1.394933   -0.011990
C       -1.850577    0.705251   -0.004935
C       -1.850737   -0.705073   -0.004879
C       -3.072935   -1.394449   -0.011753
C       -4.280518   -0.698127   -0.018237
C       -4.280350    0.698903   -0.018371
H       -3.089484    2.481521   -0.012410
H       -3.090082   -2.481031   -0.011997
H       -5.219389   -1.243489   -0.023186
H       -5.219086    1.244495   -0.023424
C       -0.320995   -2.744308   -1.449558
H        0.573186   -3.375016   -1.459095
H       -1.207102   -3.386241   -1.410976
H       -0.343835   -2.159264   -2.372961
C       -0.320519    2.744839   -1.448905
H        0.573808    3.375346   -1.458188
H       -0.343593    2.160296   -2.372617
H       -1.206458    3.386977   -1.409885
C       -0.331799    2.742217    1.457124
H        0.563788    3.370809    1.476610
H       -1.215536    3.386776    1.410444
H       -0.366272    2.156549    2.379846
C       -0.332752   -2.743171    1.456453
H       -1.216633   -3.387490    1.409219
H        0.562667   -3.372007    1.475790
H       -0.367274   -2.158021    2.379505
P       -0.246048   -1.611690    0.003319
P       -0.245693    1.611481    0.003372
Pd       1.456348   -0.000082    0.006158
C        3.327715   -1.223796    0.187545
H        3.343758   -1.308942    1.273054
H        3.447130   -2.151891   -0.362323
C        3.647527   -0.000152   -0.432872
H        3.887186   -0.000537   -1.494978
C        3.326588    1.223957    0.186470
H        3.343695    1.310425    1.271863
H        3.445339    2.151493   -0.364497

15
Pd-A-s_026, G=-1117.541878 a.u.
C        2.615444   -0.724527    0.120369
C        2.614920    0.726177    0.120302
S        1.272009   -1.667506   -0.018177
S        1.270510    1.667779   -0.017994
H        3.581124   -1.221597    0.215959
H        3.580163    1.224006    0.216144
Pd      -0.495835   -0.000468   -0.071802
C       -2.347236   -1.209945   -0.113162
H       -2.435020   -1.282790   -1.197382
H       -2.367717   -2.148739    0.432270
C       -2.639394    0.000483    0.546840
H       -2.810441    0.000989    1.621271
C       -2.346949    1.210114   -0.114095
H       -2.433797    1.281952   -1.198458
H       -2.366932    2.149541    0.430284

21
Pd-A-s_027, G=-1271.143593 a.u.
C        1.798697    0.745224   -0.017189
C        1.798521   -0.745222   -0.016865
C        3.056591   -1.426912    0.083794
C        4.221499   -0.720798    0.172229
C        4.221693    0.720247    0.171678
C        3.056977    1.426624    0.082758
H        3.055614   -2.511703    0.086807
H        5.168709   -1.246111    0.246227
H        5.169043    1.245359    0.245313
H        3.056306    2.511416    0.085051
S        0.390243    1.650804   -0.149110
S        0.389910   -1.650493   -0.149163
Pd      -1.352057    0.000130   -0.087318
C       -3.200310   -1.212107    0.019922
H       -3.374628   -1.285854   -1.053607
H       -3.180848   -2.150263    0.566040
C       -3.437585   -0.000649    0.699851
H       -3.519363   -0.001631    1.784787
C       -3.200521    1.212065    0.022111
H       -3.374899    1.287768   -1.051272
H       -3.181128    2.149244    0.569910

23
Pd-A-s_028, G=-1310.083458 a.u.
C        4.120530    1.243121    0.003120
C        2.759525    1.540948    0.001070
C        1.602217    0.729945    0.003523
C        4.750834    0.000181    0.005065
C        1.602291   -0.729996    0.003529
C        4.120677   -1.242843    0.003856
C        2.759718   -1.540848    0.001765
H        4.776975    2.110875    0.002547
H        5.838099    0.000245    0.006307
H        4.777233   -2.110513    0.003878
H        2.534965    2.605204   -0.001558
H        2.535291   -2.605133   -0.000346
S        0.115423    1.622125    0.007186
S        0.115627   -1.622378    0.006530
Pd      -1.588581   -0.000192   -0.002982
C       -3.423707   -1.220822   -0.203674
H       -3.477488   -1.308195   -1.286745
H       -3.498605   -2.150790    0.351390
C       -3.733698    0.000466    0.431823
H       -3.949226    0.000545    1.498829
C       -3.422721    1.221533   -0.203645
H       -3.476580    1.309049   -1.286702
H       -3.496719    2.151510    0.351527

23
Pd-A-s_029, G=-1197.330085 a.u.
C       -2.517648   -0.669280   -0.297888
C       -2.518385    0.665992   -0.297640
S       -1.045657   -1.669888   -0.427929
S       -1.047568    1.668204   -0.427684
C       -1.226751   -2.746363    1.052457
H       -2.151815   -3.319655    0.956370
H       -0.377060   -3.432346    1.042537
H       -1.229717   -2.156104    1.969179
C       -1.231267    2.746583    1.050920
H       -1.234052    2.157756    1.968569
H       -0.382583    3.433803    1.040599
H       -2.157091    3.318377    0.953226
H       -3.452963   -1.224719   -0.300641
H       -3.454325    1.220387   -0.300093
Pd       0.699644    0.000245   -0.103535
C        2.503264   -1.209279    0.272791
H        2.443793   -1.284420    1.357554
H        2.617426   -2.144982   -0.266417
C        2.890250    0.001998   -0.336513
H        3.224115    0.002771   -1.371910
C        2.501578    1.212073    0.274025
H        2.441906    1.285998    1.358855
H        2.614087    2.148454   -0.264343

29
Pd-A-s_030, G=-1350.941994 a.u.
C        1.831521   -0.702463   -0.191309
C        1.831489    0.702480   -0.191335
C        3.040715    1.395671   -0.327948
C        4.243497    0.697969   -0.433918
C        4.243543   -0.697771   -0.433876
C        3.040811   -1.395556   -0.327893
H        3.037442    2.481174   -0.361827
H        5.174835    1.245824   -0.537103
H        5.174917   -1.245572   -0.537016
H        3.037645   -2.481061   -0.361743
S        0.318639   -1.683450   -0.091474
S        0.318542    1.683389   -0.091370
C        0.381393   -2.279729    1.649747
H        0.380031   -1.445328    2.352040
H       -0.504973   -2.900317    1.799759
H        1.278189   -2.888950    1.779837
C        0.381345    2.279428    1.649947
H        1.278088    2.888723    1.780049
H       -0.505090    2.899881    1.800096
H        0.380130    1.444917    2.352108
Pd      -1.421813    0.000003   -0.167666
C       -3.231910   -1.213071   -0.519747
H       -3.157365   -1.292869   -1.603122
H       -3.354574   -2.148691    0.017524
C       -3.620365    0.000070    0.083734
H       -3.961474    0.000085    1.117041
C       -3.231679    1.213177   -0.519725
H       -3.157195    1.292975   -1.603106
H       -3.354258    2.148809    0.017545

15
Pd-A-s_031, G=-881.167379 a.u.
C        2.858090    0.130157    0.037322
H        3.870930    0.510283    0.064544
C        2.570345   -1.161938    0.040314
H        3.288783   -1.971359    0.069129
F        1.280608   -1.612729    0.003717
Cl       1.628771    1.380807   -0.015395
Pd      -0.508088   -0.051732   -0.008218
C       -2.381347   -1.148024   -0.239860
H       -2.442490   -1.172496   -1.327137
H       -2.428320   -2.107934    0.268112
C       -2.629644    0.042974    0.469551
H       -2.859098    0.024653    1.532197
C       -2.220156    1.240922   -0.166702
H       -2.302107    1.348663   -1.247661
H       -2.153938    2.164141    0.403370

15
Pd-A-s_032, G=-819.419013 a.u.
C        2.688015    0.221472    0.046748
H        3.709228    0.596015    0.078921
C        2.536633   -1.099279    0.071535
H        3.283054   -1.879564    0.112968
F        1.252165   -1.655350    0.030472
S        1.421444    1.440959   -0.043681
Pd      -0.404499   -0.060310   -0.022082
C       -2.424659   -1.138921   -0.276817
H       -2.439383   -1.107227   -1.363655
H       -2.587103   -2.109345    0.182596
C       -2.525167    0.025043    0.479189
H       -2.727556   -0.038790    1.546146
C       -2.026736    1.252237   -0.077737
H       -2.182790    1.464906   -1.134445
H       -1.949623    2.127785    0.560366

19
Pd-A-s_033, G=-859.065823 a.u.
C        2.611292    0.517036    0.217870
H        3.678250    0.368177    0.354860
C        2.159990    1.726178   -0.089600
H        2.746072    2.625795   -0.232791
F        0.823681    1.973491   -0.262871
S        1.558541   -0.887672    0.538631
C        2.031196   -2.007962   -0.845763
H        1.436952   -2.916351   -0.723934
H        1.828290   -1.543857   -1.811057
H        3.090594   -2.254343   -0.746014
Pd      -0.616867    0.122352    0.033187
C       -2.716185    0.903090   -0.067512
H       -2.798813    1.174523    0.983926
H       -2.931831    1.686132   -0.789077
C       -2.683545   -0.436606   -0.465137
H       -2.847796   -0.706142   -1.505861
C       -2.085452   -1.367037    0.432567
H       -2.225518   -1.257423    1.507454
H       -1.853865   -2.371588    0.089098

19
Pd-A-s_034, G=-491.017656 a.u.
C        2.548506   -0.092586    0.026280
H        3.602502    0.193823    0.041094
C        2.170159   -1.536276    0.036553
H        2.962276   -2.296557    0.063880
N        1.595057    0.763160    0.004342
O        0.990243   -1.872278    0.017733
C        1.894538    2.190094   -0.002813
H        1.435390    2.633613   -0.892167
H        1.425386    2.644106    0.876018
H        2.970747    2.390956    0.002657
Pd      -0.405152   -0.118021   -0.014041
C       -2.424661   -0.929526   -0.217428
H       -2.471183   -0.974606   -1.304957
H       -2.639859   -1.854766    0.309544
C       -2.502548    0.302511    0.454748
H       -2.734644    0.333083    1.516948
C       -1.902213    1.420100   -0.175820
H       -1.961732    1.535293   -1.257707
H       -1.741904    2.334233    0.389190

23
Pd-A-s_035, G=-797.044450 a.u.
C       -2.443401    0.865893    0.052655
H       -3.510808    1.063671    0.098004
C       -1.525696    1.998627    0.043614
H       -1.949103    3.006627    0.070069
N       -0.245104    1.843911    0.006084
C       -3.019729   -1.983192    0.022571
H       -2.913386   -2.612720   -0.867268
H       -2.862956   -2.613416    0.904688
H       -4.025836   -1.556688    0.051826
C        0.619374    3.019501   -0.001789
H        1.273189    2.990172    0.875837
H        1.251355    2.994363   -0.895443
H        0.043033    3.951694    0.007765
P       -1.750253   -0.658329   -0.012324
Pd       0.558428   -0.195931   -0.028849
C        2.784506    0.050499   -0.158133
H        2.842753    0.114041   -1.244073
H        3.267059    0.849031    0.396914
C        2.494587   -1.169649    0.470005
H        2.684837   -1.282675    1.535390
C        1.634055   -2.081875   -0.186476
H        1.664794   -2.177812   -1.271418
H        1.254762   -2.944750    0.352334

19
Pd-A-s_036, G=-813.992610 a.u.
C        2.525095   -0.889256    0.049842
H        3.512042   -1.349142    0.090855
C        2.460049    0.571746    0.041323
H        3.397538    1.132245    0.068246
N        1.323176    1.174510    0.005998
C        1.287700    2.631530   -0.000411
H        0.743688    2.961607   -0.891687
H        0.724670    2.968836    0.876216
H        2.289104    3.074533    0.009174
S        1.195477   -1.848974    0.005946
Pd      -0.464422   -0.067438   -0.027574
C       -2.348605   -1.135954   -0.181674
H       -2.419906   -1.209271   -1.266745
H       -2.451280   -2.069969    0.363049
C       -2.616343    0.090422    0.468562
H       -2.839551    0.099673    1.533371
C       -2.225019    1.278628   -0.172374
H       -2.259161    1.356810   -1.258529
H       -2.220854    2.216120    0.375735

19
Pd-A-s_037, G=-876.189951 a.u.
C        2.686313   -0.597292    0.089699
H        3.669595   -1.036712    0.066259
C        2.350010    0.712713    0.021495
H        3.192112    1.412078    0.047592
N        1.113291    1.239708   -0.107184
C        0.973642    2.680032   -0.005360
H        0.235991    3.049279   -0.727597
H        0.648102    3.005795    0.996342
H        1.927051    3.186009   -0.220376
Cl       1.362679   -1.799028    0.047855
Pd      -0.472362   -0.075062   -0.040289
C       -2.378459   -1.229372   -0.295084
H       -2.462251   -1.171932   -1.377997
H       -2.466335   -2.220082    0.140753
C       -2.568443   -0.093491    0.501847
H       -2.744315   -0.204654    1.569721
C       -2.182535    1.176799   -0.024031
H       -2.358917    1.404819   -1.074284
H       -2.154113    2.037446    0.638225

19
Pd-A-s_038, G=-515.813941 a.u.
C        2.371210   -1.337582    0.201398
H        3.143547   -2.086869    0.263039
C        2.459875    0.000529    0.089481
H        3.455903    0.436700    0.202214
N        1.417381    0.832125   -0.198726
C        1.645268    2.255546   -0.046724
H        0.944876    2.816874   -0.673913
H        1.521023    2.609536    0.991817
H        2.664293    2.526848   -0.365020
F        1.088561   -1.906576    0.061252
Pd      -0.391561   -0.108338   -0.076859
C       -2.481579   -0.933340   -0.336566
H       -2.592437   -0.753018   -1.403200
H       -2.705801   -1.938541    0.007971
C       -2.433478    0.126575    0.573034
H       -2.582152   -0.059534    1.634517
C       -1.864549    1.369575    0.138000
H       -2.070852    1.733907   -0.867719
H       -1.665785    2.144158    0.873876

27
Pd-A-s_039, G=-550.492836 a.u.
C        1.728897    1.666633   -0.002500
H        2.312324    2.592694   -0.037559
C        2.387916    0.480980   -0.051732
H        3.469321    0.376966   -0.036256
N        0.386527    1.774316    0.125398
N        1.598062   -0.748975   -0.026759
C       -0.239566    3.061536   -0.072048
H       -1.099376    3.181333    0.598418
H        0.466325    3.878774    0.147343
H       -0.604331    3.214612   -1.103226
C        1.951595   -1.571969    1.154395
H        1.354987   -2.489388    1.168984
H        3.018804   -1.842660    1.128690
H        1.755638   -0.994720    2.059538
C        1.816593   -1.535702   -1.264591
H        2.876209   -1.821637   -1.357015
H        1.205055   -2.443978   -1.246735
H        1.540536   -0.925186   -2.125734
Pd      -0.510361   -0.072703    0.037737
C       -2.613787    0.358335    0.144864
H       -2.793258    0.438114    1.215926
H       -3.001609    1.177887   -0.453210
C       -2.449837   -0.919659   -0.455346
H       -2.617234   -1.027796   -1.525854
C       -1.751435   -1.925744    0.232263
H       -1.806829   -1.996293    1.316818
H       -1.474345   -2.838241   -0.288320

23
Pd-A-s_040, G=-531.070513 a.u.
C        2.497698   -0.339972    0.342922
H        3.469025   -0.768428    0.554156
C        2.206316    0.961920    0.134237
H        3.016391    1.689231    0.233058
N        0.972095    1.417269   -0.228226
C        0.740624    2.845244   -0.160581
H       -0.069941    3.129006   -0.840383
H        0.467267    3.200378    0.849317
H        1.639832    3.402632   -0.468854
O        1.415664   -1.256362    0.332875
C        1.689791   -2.458001   -0.395150
H        2.562745   -2.958235    0.043415
H        0.814705   -3.102827   -0.295955
H        1.886838   -2.242684   -1.451865
Pd      -0.446762   -0.040366   -0.009393
C       -2.187050   -1.481835   -0.170736
H       -2.260841   -1.538652   -1.254440
H       -2.161969   -2.429077    0.360251
C       -2.526980   -0.308208    0.511501
H       -2.705653   -0.341819    1.584468
C       -2.305994    0.951796   -0.129444
H       -2.507722    1.058128   -1.194538
H       -2.416018    1.863533    0.451540

27
Pd-A-s_041, G=-837.146744 a.u.
C       -0.979326    2.275170   -0.014072
H       -1.151635    3.358558   -0.026968
C       -2.081620    1.437080   -0.012918
H       -3.091180    1.834614   -0.012722
N        0.294931    1.877167    0.001501
C        1.352710    2.865948   -0.014938
H        1.991285    2.758672   -0.903991
H        0.943011    3.887832   -0.020593
H        2.003989    2.773969    0.866019
C       -2.481866   -1.120652   -1.459226
H       -2.284181   -2.197967   -1.436462
H       -3.566408   -0.958920   -1.461980
H       -2.061727   -0.703461   -2.378334
C       -2.557610   -1.120136    1.408210
H       -3.639649   -0.949769    1.357865
H       -2.368233   -2.198907    1.390833
H       -2.180947   -0.710166    2.349209
P       -1.698519   -0.282102   -0.003775
Pd       0.638848   -0.193590    0.012146
C        1.266824   -2.272540    0.217565
H        1.270014   -2.395720    1.299644
H        0.759813   -3.058711   -0.334294
C        2.319497   -1.559834   -0.415565
H        2.484080   -1.716170   -1.481053
C        2.894148   -0.434446    0.188601
H        2.955833   -0.353879    1.272040
H        3.565667    0.202999   -0.377774

23
Pd-A-s_042, G=-854.081015 a.u.
C       -2.550437    0.404014   -0.365780
H       -3.606289    0.374965   -0.602014
C       -1.867792    1.569410   -0.119268
H       -2.451625    2.497050   -0.097749
N       -0.549775    1.679067    0.089872
C        0.023995    2.984029    0.344095
H        0.537766    3.019117    1.315332
H        0.761275    3.257910   -0.425122
H       -0.752141    3.764210    0.352205
S       -1.626331   -1.086786   -0.503863
C       -1.993281   -2.001017    1.063729
H       -3.049775   -2.281463    1.062321
H       -1.376915   -2.904761    1.082354
H       -1.774464   -1.372262    1.928257
Pd       0.542760   -0.077450   -0.070200
C        1.929629   -1.799525    0.035948
H        1.870742   -2.031361    1.097921
H        1.798631   -2.638965   -0.640183
C        2.616530   -0.651773   -0.405533
H        2.916880   -0.582919   -1.449645
C        2.587033    0.524915    0.381227
H        2.598071    0.459148    1.467801
H        2.956559    1.456830   -0.036064

23
Pd-A-s_043, G=-915.858296 a.u.
C       -2.400447   -1.221699   -0.014986
H       -3.269807   -1.866945   -0.019989
C       -2.457369    0.103767   -0.008079
H       -3.442387    0.573042   -0.006904
N       -1.327967    1.012698   -0.003730
C       -1.430279    1.880504    1.212112
H       -0.608494    2.598625    1.204639
H       -2.382520    2.427265    1.217275
H       -1.365658    1.260076    2.107684
C       -1.409310    1.862605   -1.234350
H       -0.589696    2.583123   -1.221526
H       -1.325383    1.229267   -2.118997
H       -2.362751    2.406536   -1.264967
Cl      -0.887967   -2.119904   -0.016722
Pd       0.614191   -0.089541    0.010326
C        2.634222   -0.934886    0.220341
H        2.682184   -0.984107    1.307140
H        2.853455   -1.856289   -0.311745
C        2.717990    0.299610   -0.446445
H        2.952168    0.334626   -1.508027
C        2.142720    1.424582    0.194367
H        2.208064    1.529570    1.276619
H        2.004072    2.346653   -0.363592

23
Pd-A-s_044, G=-555.490019 a.u.
C       -2.068950   -1.710521   -0.035907
H       -2.716979   -2.576745   -0.053117
C       -2.430349   -0.436631   -0.020012
H       -3.491587   -0.190915   -0.024073
N       -1.496381    0.674128    0.001524
C       -1.747199    1.490286    1.229700
H       -1.061255    2.339581    1.237396
H       -2.779581    1.864211    1.239036
H       -1.578738    0.876204    2.115990
C       -1.723576    1.514983   -1.214792
H       -1.042382    2.367714   -1.188833
H       -1.531185    0.920491   -2.109313
H       -2.757439    1.884283   -1.239100
F       -0.742634   -2.065563   -0.030685
Pd       0.570814   -0.148123    0.006034
C        2.661881   -0.824610    0.247858
H        2.691364   -0.847722    1.336183
H        2.953800   -1.738876   -0.261531
C        2.634691    0.392143   -0.446119
H        2.873887    0.428152   -1.506425
C        1.942951    1.471367    0.172440
H        2.011066    1.614946    1.250299
H        1.713263    2.361383   -0.407577

23
Pd-A-s_045, G=-531.100762 a.u.
C        1.716732    1.825196   -0.022868
H        2.316561    2.743979   -0.036153
C        2.353206    0.632107   -0.024644
H        3.434255    0.513893   -0.034618
O        0.417116    2.002066   -0.004208
N        1.548734   -0.590678   -0.008235
C        1.847828   -1.397136    1.199439
H        1.635201   -0.799513    2.087352
H        1.231314   -2.301342    1.209634
H        2.909325   -1.689262    1.213602
C        1.805250   -1.400146   -1.223733
H        1.562765   -0.804340   -2.105008
H        2.865331   -1.694116   -1.273464
H        1.187494   -2.303728   -1.210122
Pd      -0.521080    0.154162    0.009643
C       -2.592902    0.738580    0.188133
H       -2.701304    0.820055    1.268131
H       -2.915391    1.602960   -0.384097
C       -2.526653   -0.530221   -0.433367
H       -2.731493   -0.611990   -1.499430
C       -1.848118   -1.580850    0.221753
H       -1.900162   -1.677411    1.304886
H       -1.634339   -2.497591   -0.321277

27
Pd-A-s_046, G=-570.759282 a.u.
C       -2.154406   -1.236935    0.059920
H       -2.936792   -1.989462    0.079336
C       -2.406426    0.068565    0.004113
H       -3.433300    0.428107   -0.011439
O       -0.866317   -1.712324    0.142003
N       -1.356952    1.074118   -0.021899
C       -1.505818    1.969454    1.164440
H       -1.408396    1.380674    2.078122
H       -0.726910    2.734289    1.136963
H       -2.488499    2.459729    1.154317
C       -0.677304   -3.113462   -0.169914
H       -1.373870   -3.713249    0.422514
H       -0.832837   -3.283958   -1.238872
H        0.346765   -3.353131    0.110536
C       -1.481654    1.877578   -1.274723
H       -0.706661    2.646755   -1.286539
H       -1.360481    1.223025   -2.139307
H       -2.466247    2.361969   -1.323015
Pd       0.576634   -0.003594    0.031440
C        2.606613   -0.835605    0.267728
H        2.663394   -0.828092    1.355096
H        2.842306   -1.778365   -0.218048
C        2.671043    0.361772   -0.461919
H        2.898764    0.343641   -1.525364
C        2.079765    1.513084    0.121814
H        2.166644    1.685306    1.194085
H        1.929295    2.401150   -0.486119

31
Pd-A-s_047, G=-876.824855 a.u.
C        1.069113    2.218553   -0.029843
H        1.247688    3.295959   -0.046881
C        2.075617    1.343494   -0.025615
H        3.100672    1.710597   -0.038679
N       -0.339981    1.846650   -0.014124
P        1.721637   -0.442237   -0.000982
C       -0.970171    2.444864    1.201339
H       -0.844039    3.536361    1.209458
H       -2.036153    2.210142    1.198814
H       -0.506846    2.023056    2.095055
C       -0.987360    2.409949   -1.237462
H       -2.053140    2.176070   -1.212779
H       -0.860335    3.500712   -1.278890
H       -0.537884    1.961119   -2.124891
C        2.645571   -1.104149    1.448791
H        2.527601   -2.191627    1.486856
H        3.712282   -0.866765    1.376089
H        2.244148   -0.678757    2.372446
C        2.614533   -1.134855   -1.455869
H        3.681369   -0.890520   -1.414034
H        2.501631   -2.223450   -1.464569
H        2.188593   -0.733877   -2.379381
Pd      -0.608794   -0.384731    0.014249
C       -2.875832   -0.733813    0.235249
H       -2.881793   -0.685081    1.322919
H       -3.601728   -0.111899   -0.279873
C       -2.270001   -1.800687   -0.426545
H       -2.466734   -1.948643   -1.486795
C       -1.154192   -2.456342    0.170687
H       -1.136205   -2.611060    1.249035
H       -0.602958   -3.189799   -0.410152

23
Pd-A-s_048, G=-854.095824 a.u.
C       -2.217337   -1.389311   -0.017792
H       -3.060866   -2.078424   -0.026699
C       -2.474477   -0.075123   -0.021984
H       -3.488064    0.327663   -0.031186
N       -1.410769    0.925879   -0.011283
C       -1.554558    1.780756    1.194249
H       -0.773499    2.545549    1.199501
H       -2.538801    2.274345    1.204925
H       -1.459483    1.157132    2.084874
C       -1.513571    1.762738   -1.233687
H       -0.730177    2.525422   -1.224604
H       -1.391331    1.125592   -2.111140
H       -2.495541    2.258892   -1.283349
S       -0.626275   -2.126475    0.004101
Pd       0.563492   -0.082833    0.011169
C        2.554595   -0.853386    0.161397
H        2.689538   -0.966049    1.235726
H        2.801319   -1.728513   -0.431883
C        2.638704    0.436744   -0.434985
H        2.843339    0.513448   -1.501555
C        2.131775    1.553251    0.241728
H        2.151838    1.600675    1.328405
H        2.036127    2.503014   -0.276981

27
Pd-A-s_049, G=-893.753699 a.u.
C       -2.518839   -0.278959    0.183262
H       -3.552164   -0.612349    0.224478
C       -2.221821    1.002872   -0.020752
H       -3.020320    1.735441   -0.151146
N       -0.874563    1.543689   -0.079465
C       -0.698042    2.507289    1.051561
H        0.298823    2.947577    0.988916
H       -1.447182    3.308657    0.998482
H       -0.804223    1.977515    1.999764
C       -0.717891    2.266375   -1.378391
H        0.277389    2.712041   -1.418000
H       -0.833416    1.560748   -2.202842
H       -1.470131    3.061495   -1.472665
S       -1.276613   -1.509925    0.531801
C       -1.551223   -2.700858   -0.843342
H       -1.402253   -2.222091   -1.811515
H       -0.829903   -3.508739   -0.702455
H       -2.563260   -3.104013   -0.760325
Pd       0.633951   -0.094103    0.073879
C        2.319259   -1.445647    0.349445
H        2.444973   -1.368239    1.428447
H        2.246992   -2.454925   -0.045078
C        2.741092   -0.394035   -0.495411
H        2.902871   -0.584438   -1.554390
C        2.595789    0.928665   -0.039397
H        2.720111    1.163347    1.016730
H        2.727758    1.755465   -0.731272

19
Pd-A-s_050, G=-777.626348 a.u.
C        1.682754   -2.048459    0.049470
H        2.186682   -3.024213    0.084301
C        2.502833   -0.840510    0.057213
H        3.584927   -0.931144    0.100462
O        0.442067   -2.036275    0.005540
P        1.646081    0.603147   -0.005723
C        2.772165    2.046052    0.013442
H        3.818805    1.733263    0.044467
H        2.593033    2.652943   -0.881406
H        2.545585    2.666271    0.888337
Pd      -0.606677   -0.063670   -0.034342
C       -2.780595   -0.640091   -0.177347
H       -2.798812   -0.693068   -1.265564
H       -3.110471   -1.526814    0.355565
C       -2.670688    0.588527    0.481061
H       -2.878515    0.651449    1.547082
C       -1.938290    1.624675   -0.158878
H       -1.997223    1.743798   -1.240691
H       -1.673713    2.518152    0.398919

15
Pd-A-s_051, G=-794.564170 a.u.
C       -2.371120   -1.246836   -0.046713
H       -3.184586   -1.984096   -0.079810
C       -2.728514    0.200723   -0.054278
H       -3.782909    0.472863   -0.097957
O       -1.203699   -1.623540   -0.007298
S       -1.579644    1.362683   -0.004247
Pd       0.405960   -0.056755    0.032732
C        2.346089   -1.137424    0.181206
H        2.373725   -1.192540    1.269239
H        2.439151   -2.079194   -0.351935
C        2.551356    0.080061   -0.482386
H        2.768242    0.091272   -1.548228
C        2.100256    1.259858    0.164471
H        2.185484    1.357827    1.246765
H        2.042204    2.191723   -0.391231

15
Pd-A-s_052, G=-856.796239 a.u.
C        2.759113   -0.058336    0.036244
H        3.804489    0.205607    0.052638
C        2.202959   -1.287552    0.016062
H        2.908996   -2.128614    0.025135
O        0.940409   -1.619703   -0.017201
Cl       1.663185    1.361115    0.017543
Pd      -0.415831   -0.051594   -0.014439
C       -2.243289   -1.126450   -0.163761
H       -2.369101   -1.240883   -1.239032
H       -2.297739   -2.043141    0.415718
C       -2.512972    0.121709    0.461403
H       -2.719281    0.160385    1.528777
C       -2.146707    1.292412   -0.226969
H       -2.215518    1.342684   -1.311746
H       -2.135669    2.245271    0.294209

15
Pd-A-s_053, G=-496.419192 a.u.
C        2.675450    0.545230    0.066428
H        3.593726    1.108023    0.107637
C        2.445857   -0.775880    0.022519
H        3.319902   -1.436365    0.046052
O        1.272066   -1.372117   -0.050362
F        1.537398    1.393467    0.032334
Pd      -0.262691    0.001100   -0.020833
C       -1.968502   -1.210163   -0.125973
H       -2.123729   -1.369342   -1.192029
H       -1.933900   -2.112127    0.478241
C       -2.354706    0.026910    0.476817
H       -2.556698    0.072974    1.544624
C       -2.110642    1.203347   -0.245397
H       -2.181775    1.217330   -1.330944
H       -2.171614    2.167983    0.250247

19
Pd-A-s_054, G=-511.676860 a.u.
C       -2.032505   -1.488244   -0.026571
H       -2.728133   -2.334667   -0.033103
C       -2.523476   -0.256820   -0.263936
H       -3.546704    0.005730   -0.503695
O       -0.769183   -1.786095    0.208902
O       -1.587579    0.813270   -0.345111
C       -1.987858    1.977302    0.385725
H       -2.950530    2.335597    0.000067
H       -2.084198    1.756440    1.455163
H       -1.224650    2.740515    0.221146
Pd       0.405227   -0.107282   -0.011944
C        2.335206   -0.886538    0.355055
H        2.440894   -0.820243    1.436667
H        2.540661   -1.862712   -0.074291
C        2.475590    0.279184   -0.451071
H        2.722604    0.180567   -1.506111
C        1.940220    1.486029    0.031546
H        1.958745    1.713963    1.095466
H        1.841921    2.336913   -0.636715

23
Pd-A-s_055, G=-817.753206 a.u.
C       -1.301042    2.231804    0.031884
H       -1.657033    3.272686    0.050323
C       -2.230843    1.220167    0.023391
H       -3.296775    1.429710    0.031835
O       -0.010543    2.111639    0.020580
C       -2.250979   -1.357543   -1.430259
H       -1.949036   -0.870454   -2.361361
H       -1.877360   -2.387076   -1.432766
H       -3.346049   -1.378069   -1.381291
C       -2.201913   -1.376294    1.441888
H       -1.868717   -0.899864    2.367762
H       -3.298014   -1.397733    1.429570
H       -1.827046   -2.405175    1.418898
P       -1.549061   -0.416349    0.000444
Pd       0.715491    0.126556   -0.007991
C        2.981995    0.421208   -0.215351
H        2.975342    0.505468   -1.300045
H        3.474922    1.220761    0.327843
C        2.684237   -0.785316    0.416439
H        2.895457   -0.882038    1.480485
C        1.796322   -1.722741   -0.192133
H        1.833170   -1.874374   -1.270414
H        1.482166   -2.590991    0.380314

19
Pd-A-s_056, G=-834.686927 a.u.
C        2.507664    0.682446   -0.283326
H        3.568080    0.697960   -0.505355
C        1.799215    1.794415    0.068322
H        2.355506    2.736086    0.179409
O        0.522057    1.888418    0.286591
S        1.624410   -0.825831   -0.556105
C        2.027285   -1.848809    0.928420
H        1.787310   -1.302980    1.842162
H        1.442628   -2.771427    0.870343
H        3.092716   -2.092069    0.905888
Pd      -0.547457    0.122642   -0.035273
C       -2.566015    0.745862    0.530800
H       -2.532982    0.550273    1.600851
H       -2.879451    1.743584    0.239980
C       -2.644345   -0.316203   -0.392975
H       -2.958315   -0.111150   -1.414722
C       -1.968761   -1.526214   -0.105485
H       -1.923434   -1.897151    0.917305
H       -1.866313   -2.277691   -0.882871

19
Pd-A-s_057, G=-896.438989 a.u.
C        2.622651   -0.852264    0.071388
H        3.549943   -1.405454    0.118024
C        2.544700    0.474845    0.100039
H        3.444551    1.079321    0.167471
O        1.360342    1.164442    0.068306
C        1.484536    2.601748   -0.113151
H        1.880195    2.814167   -1.109481
H        0.481647    3.009809   -0.007833
H        2.137116    3.009761    0.662980
Cl       1.194777   -1.875754   -0.040635
Pd      -0.562220   -0.045701   -0.005589
C       -2.441796   -1.073727   -0.241253
H       -2.528851   -1.093993   -1.326795
H       -2.522142   -2.033186    0.262845
C       -2.677931    0.121843    0.475878
H       -2.905130    0.097384    1.538917
C       -2.256911    1.316097   -0.145099
H       -2.325265    1.431921   -1.225848
H       -2.195389    2.233556    0.434346

19
Pd-A-s_058, G=-536.066626 a.u.
C        2.342205   -1.426779    0.068352
H        3.046714   -2.243871    0.116962
C        2.598069   -0.128729    0.164574
H        3.606968    0.246380    0.299428
O        1.583923    0.804360    0.143207
C        1.987887    2.150597   -0.222039
H        2.289785    2.177283   -1.272299
H        1.119369    2.785438   -0.056179
H        2.809048    2.467325    0.426713
F        1.038839   -1.850136   -0.097172
Pd      -0.485156   -0.093071   -0.001166
C       -2.451912   -0.922517   -0.349717
H       -2.513426   -0.834292   -1.433581
H       -2.619868   -1.914688    0.061482
C       -2.574776    0.214976    0.474357
H       -2.820729    0.119021    1.529071
C       -2.015578    1.411852   -0.037618
H       -2.080160    1.639238   -1.100956
H       -1.856823    2.259353    0.624432

27
Pd-A-s_059, G=-857.408858 a.u.
C        1.400187    2.164000    0.032002
H        1.727885    3.201085    0.036711
C        2.241433    1.124074    0.011247
H        3.310240    1.322694    0.011567
O        0.036986    2.003791    0.073404
C        2.397432   -1.427259    1.418417
H        2.071777   -0.964670    2.353861
H        2.099412   -2.480383    1.425505
H        3.488900   -1.369108    1.349055
C       -0.752707    3.203154   -0.126532
H       -0.413980    3.983801    0.560055
H       -0.667211    3.535948   -1.164549
H       -1.781408    2.931101    0.101225
C        2.348525   -1.373050   -1.490802
H        2.056077   -2.427247   -1.522657
H        1.985899   -0.881030   -2.397083
H        3.441459   -1.310014   -1.459151
P        1.606429   -0.572867   -0.007783
Pd      -0.704239   -0.168868    0.026088
C       -3.029152   -0.172692    0.275449
H       -2.982607   -0.157555    1.363065
H       -3.655690    0.578658   -0.195954
C       -2.583917   -1.270628   -0.446272
H       -2.815749   -1.346753   -1.506611
C       -1.553285   -2.097530    0.111018
H       -1.565079   -2.317558    1.178401
H       -1.108344   -2.868769   -0.511130

19
Pd-A-s_060, G=-834.676482 a.u.
C        2.464266   -0.957371    0.108056
H        3.386547   -1.530797    0.168497
C        2.546115    0.368236    0.248473
H        3.459852    0.929460    0.420114
O        1.382214    1.154784    0.266321
C        1.540016    2.446657   -0.332345
H        1.732472    2.357999   -1.407463
H        0.611934    2.991784   -0.158526
H        2.372004    2.975530    0.148711
S        0.989295   -1.883338   -0.151297
Pd      -0.484620   -0.046370    0.011990
C       -2.322527   -1.036971   -0.231290
H       -2.470930   -1.085172   -1.308964
H       -2.433912   -1.982408    0.291292
C       -2.601684    0.181235    0.468912
H       -2.819161    0.148247    1.534607
C       -2.270245    1.397970   -0.127667
H       -2.277189    1.510468   -1.209324
H       -2.291167    2.314499    0.454847

23
Pd-A-s_061, G=-874.336196 a.u.
C       -2.569310    0.081026   -0.318830
H       -3.619667   -0.138913   -0.476567
C       -2.174106    1.334117   -0.081903
H       -2.875067    2.163399   -0.036296
O       -0.863355    1.669198    0.139736
C       -0.572102    3.090098    0.192903
H       -1.241302    3.572971    0.909897
H        0.458029    3.176807    0.532070
H       -0.685717    3.528039   -0.802234
S       -1.427485   -1.272095   -0.510615
C       -1.839708   -2.321925    0.946018
H       -2.871796   -2.664631    0.843748
H       -1.169017   -3.183569    0.911818
H       -1.707059   -1.769798    1.876762
Pd       0.618145   -0.041441   -0.037141
C        2.124157   -1.551846   -0.028136
H        2.134956   -1.861402    1.016453
H        2.012937   -2.350621   -0.756041
C        2.758029   -0.337840   -0.413952
H        3.059919   -0.184432   -1.447534
C        2.653321    0.751415    0.458970
H        2.607672    0.600761    1.536318
H        2.926359    1.747320    0.121620

19
Pd-A-s_062, G=-1100.603598 a.u.
C        2.109331   -1.715776    0.084703
H        2.831168   -2.531174    0.146717
C        2.621386   -0.379013    0.097041
H        3.696434   -0.231481    0.173119
S        0.509459   -2.167195   -0.015917
P        1.518179    0.896927   -0.021661
C        2.397489    2.501819    0.025419
H        3.480657    2.363558    0.071951
H        2.137005    3.081831   -0.867343
H        2.061300    3.069984    0.900887
Pd      -0.639700    0.015716   -0.055893
C       -2.762414   -0.667087   -0.103790
H       -2.838331   -0.749470   -1.188011
H       -3.041701   -1.548869    0.464569
C       -2.723821    0.594913    0.516542
H       -2.899994    0.668941    1.587764
C       -2.115173    1.671278   -0.162181
H       -2.170171    1.738201   -1.248368
H       -1.914975    2.599941    0.362991

23
Pd-A-s_063, G=-1202.508065 a.u.
C       -2.025807    1.936571    0.025006
H       -2.633541    2.834326    0.036564
C       -2.483465    0.688251    0.014158
H       -3.566183    0.561060    0.016068
P       -1.419704   -0.797469   -0.002698
C       -2.015361   -1.759927   -1.455305
H       -1.487188   -2.717809   -1.492671
H       -3.091053   -1.952047   -1.384712
H       -1.806111   -1.210395   -2.377037
C       -1.982294   -1.767007    1.458508
H       -1.457088   -2.727055    1.476361
H       -1.747045   -1.223751    2.377609
H       -3.060194   -1.954552    1.413846
Cl      -0.303103    2.349222    0.024182
Pd       0.782456    0.031183   -0.010891
C        3.047600    0.449787   -0.246712
H        3.007520    0.490528   -1.334035
H        3.505702    1.296683    0.255217
C        2.822738   -0.740181    0.436647
H        3.060181   -0.805577    1.496379
C        1.976301   -1.727557   -0.157532
H        2.015389   -1.891230   -1.234061
H        1.676682   -2.588951    0.432214

23
Pd-A-s_064, G=-1140.745483 a.u.
C       -1.793440    2.033700    0.003454
H       -2.364987    2.963225    0.004886
C       -2.457968    0.854315   -0.000038
H       -3.546444    0.819838   -0.003817
P       -1.484906   -0.655656    0.003719
C       -2.089116   -1.670003   -1.420498
H       -1.593616   -2.646283   -1.423219
H       -3.173325   -1.820664   -1.364412
H       -1.850424   -1.153948   -2.354531
C       -2.058893   -1.641856    1.459906
H       -1.561271   -2.617006    1.471925
H       -1.801259   -1.106223    2.377648
H       -3.143805   -1.795022    1.429189
S       -0.060975    2.276636    0.008497
Pd       0.740140    0.020339   -0.004198
C        2.946265    0.401254   -0.191613
H        2.987900    0.495849   -1.274659
H        3.400374    1.206947    0.375756
C        2.729167   -0.848887    0.412896
H        2.933018   -0.952065    1.477800
C        1.939336   -1.837127   -0.220404
H        1.949769   -1.933208   -1.304574
H        1.674730   -2.736740    0.327170

27
Pd-A-s_065, G=-1180.402397 a.u.
C       -1.637883    2.056719   -0.191243
H       -2.087708    3.047203   -0.225045
C       -2.365513    0.946902   -0.029405
H       -3.448341    1.033517    0.063058
P       -1.595850   -0.708623    0.057490
C       -2.396027   -1.676069   -1.290973
H       -2.050393   -2.713488   -1.244601
H       -3.486434   -1.661850   -1.190932
H       -2.117874   -1.259353   -2.262725
C       -2.277787   -1.439969    1.604877
H       -1.937817   -2.476393    1.693996
H       -1.917745   -0.879861    2.471995
H       -3.372889   -1.426749    1.595073
S        0.126104    2.042329   -0.507699
C        0.732652    3.155630    0.823237
H        1.809036    3.260468    0.672296
H        0.256813    4.132684    0.709267
H        0.526224    2.736138    1.808393
Pd       0.710206   -0.287716   -0.073853
C        2.979575   -0.332260   -0.336084
H        2.956689   -0.433437   -1.419835
H        3.604632    0.462393    0.059236
C        2.568395   -1.381247    0.490983
H        2.808466   -1.346487    1.551966
C        1.567706   -2.282375    0.037722
H        1.533422   -2.569662   -1.012416
H        1.147828   -3.002095    0.733689

15
Pd-A-s_066, G=-1179.791357 a.u.
C        2.581507    0.791107    0.015728
H        3.492255    1.390309    0.019657
C        2.765058   -0.532822    0.030351
H        3.706789   -1.063122    0.041794
S        1.101204    1.720239   -0.015431
Cl       1.378061   -1.653000    0.023863
Pd      -0.517609   -0.011701   -0.012452
C       -2.429896   -1.238281   -0.254075
H       -2.444789   -1.250315   -1.341396
H       -2.526549   -2.199433    0.241701
C       -2.649286   -0.055540    0.454737
H       -2.859366   -0.098957    1.521358
C       -2.258633    1.186613   -0.135613
H       -2.388154    1.342268   -1.205285
H       -2.268965    2.088183    0.469412

19
Pd-A-s_067, G=-1157.679358 a.u.
C       -2.648170    0.144851   -0.316311
C       -2.278615    1.411827   -0.044291
S       -1.435802   -1.140236   -0.532523
S       -0.670263    2.032866    0.232962
C       -1.753112   -2.207518    0.933779
H       -2.763686   -2.617802    0.861890
H       -1.027290   -3.024263    0.909629
H       -1.643212   -1.630359    1.852918
H       -3.678589   -0.141371   -0.505359
H       -3.065641    2.164961    0.011108
Pd       0.608620    0.051201   -0.053651
C        2.219678   -1.528342    0.017265
H        2.162754   -1.778397    1.074679
H        2.195618   -2.364432   -0.674982
C        2.742770   -0.292749   -0.397017
H        3.030659   -0.163970   -1.438824
C        2.565962    0.857303    0.415062
H        2.581383    0.769864    1.499719
H        2.817437    1.836200    0.019218

19
Pd-A-s_068, G=-1219.434338 a.u.
C        2.643466   -0.031664    0.240715
H        3.664417    0.330668    0.337945
C        2.449105   -1.329355    0.025340
H        3.247741   -2.057125   -0.059088
S        1.374028    1.187534    0.516202
C        1.746920    2.387495   -0.829546
H        1.030398    3.204429   -0.720373
H        2.757814    2.773811   -0.681267
H        1.648154    1.919701   -1.809265
Cl       0.865619   -2.076978   -0.157649
Pd      -0.669304   -0.054253    0.032458
C       -2.690189   -0.862459   -0.456552
H       -2.645817   -0.720997   -1.535303
H       -2.934622   -1.862686   -0.110297
C       -2.815064    0.234615    0.407538
H       -3.112643    0.085486    1.442984
C       -2.209332    1.454912    0.008673
H       -2.208090    1.745205   -1.041257
H       -2.108763    2.263977    0.726664

21
Pd-A-s_069, G=-1034.788561 a.u.
C       -1.810809    0.766284   -0.034596
C       -1.934766   -0.617303   -0.012907
C       -3.196958   -1.201646    0.052743
C       -4.320690   -0.373928    0.095630
C       -4.181973    1.015915    0.073040
C       -2.915108    1.599917    0.007384
H       -3.295382   -2.281803    0.069488
H       -5.306799   -0.823319    0.147242
H       -5.059603    1.652782    0.107043
H       -2.774610    2.675424   -0.011465
F       -0.557713    1.339774   -0.100019
Cl      -0.497055   -1.654635   -0.077182
Pd       1.397091    0.055740   -0.014137
C        3.104979    1.398624   -0.201424
H        3.204585    1.416325   -1.285888
H        3.001199    2.362983    0.289181
C        3.489039    0.264121    0.539328
H        3.672631    0.330054    1.608946
C        3.272144   -0.988849   -0.086138
H        3.411656   -1.101359   -1.160628
H        3.314356   -1.903100    0.500280

23
Pd-A-s_070, G=-1011.474317 a.u.
C        4.126590   -1.083385    0.013181
C        4.710544    0.205815    0.034813
C        4.057359    1.419285    0.037562
C        2.798873   -1.458313   -0.006798
C        2.664087    1.648869    0.019952
C        1.593627   -0.686249   -0.010893
C        1.632337    0.743215    0.001050
H        4.832111   -1.910537    0.013010
H        5.796608    0.235703    0.049917
H        4.673832    2.313399    0.054340
H        2.619151   -2.530210   -0.020533
H        2.341660    2.687080    0.022422
F        0.405780    1.354361   -0.010941
S        0.126370   -1.574337   -0.037918
Pd      -1.608563    0.075352   -0.014143
C       -3.394699   -1.046288   -0.076254
H       -3.540807   -1.221581   -1.141344
H       -3.401381   -1.934132    0.550057
C       -3.737620    0.220012    0.492351
H       -3.942899    0.303788    1.556911
C       -3.465461    1.357443   -0.266138
H       -3.487151    1.325800   -1.353895
H       -3.485006    2.342203    0.191900

21
Pd-A-s_071, G=-973.031958 a.u.
C       -1.783408    0.757323   -0.026669
C       -1.788138   -0.637643   -0.019886
C       -3.064584   -1.232174    0.055272
C       -4.225126   -0.463523    0.112210
C       -4.159429    0.933197    0.099196
C       -2.912333    1.556063    0.027697
H       -3.126071   -2.316446    0.065708
H       -5.189716   -0.960461    0.169259
H       -5.062912    1.533173    0.146444
H       -2.805089    2.636061    0.016175
F       -0.557224    1.417781   -0.096184
S       -0.328079   -1.639391   -0.125419
Pd       1.300851    0.060570   -0.034827
C        3.187951    1.368110   -0.228556
H        3.268659    1.302795   -1.310936
H        3.205045    2.365685    0.200170
C        3.384164    0.250668    0.577358
H        3.517141    0.372680    1.650068
C        3.069195   -1.044861    0.041351
H        3.309163   -1.269215   -0.997050
H        3.059178   -1.903225    0.706739

25
Pd-A-s_072, G=-1012.684811 a.u.
C        1.755541   -0.870661    0.261852
C        1.830424    0.441210   -0.203772
C        3.077014    0.912739   -0.638272
C        4.198494    0.085120   -0.578322
C        4.084796   -1.221265   -0.095856
C        2.848714   -1.715515    0.329044
H        3.158649    1.923980   -1.025149
H        5.159324    0.459315   -0.916008
H        4.956982   -1.865763   -0.054692
H        2.728928   -2.727544    0.700572
F        0.533155   -1.369171    0.671643
S        0.387907    1.511510   -0.280699
C        0.465108    2.359028    1.355774
H        1.382373    2.950007    1.394251
H       -0.401007    3.023132    1.405723
H        0.437114    1.637908    2.173456
Pd      -1.367982   -0.169391   -0.020135
C       -3.086146   -1.606855   -0.126427
H       -2.887482   -1.964118   -1.135739
H       -3.168108   -2.363884    0.648357
C       -3.556422   -0.310122    0.098784
H       -3.981433   -0.039823    1.062705
C       -3.137007    0.704145   -0.810153
H       -3.041197    0.481027   -1.872227
H       -3.304962    1.749196   -0.564556

27
Pd-A-s_073, G=-1068.257699 a.u.
C        4.590517    0.091224    0.403919
C        4.050847   -1.155271    0.542700
C        2.723456   -1.568529    0.218378
C        3.929601    1.248439   -0.107401
C        1.624858   -0.822340   -0.094766
C        2.604596    1.468108   -0.353178
C        1.431143    0.626902   -0.141477
H        5.642556    0.210093    0.647968
H        4.704603   -1.950688    0.889315
H        2.564075   -2.643104    0.247374
H        4.582040    2.091720   -0.322643
H        2.373563    2.446779   -0.758425
N        0.223327    1.142948   -0.079828
C        0.073399    2.602671   -0.114459
H        0.255416    2.998209   -1.122867
H       -0.945792    2.859917    0.164164
H        0.755937    3.097686    0.586301
Cl       0.177737   -1.802501   -0.455514
Pd      -1.551416   -0.060394   -0.012595
C       -3.497000   -1.095605   -0.125337
H       -3.689892   -0.968378   -1.189332
H       -3.556066   -2.111304    0.255119
C       -3.594904   -0.008056    0.755764
H       -3.675664   -0.175588    1.827281
C       -3.218635    1.267063    0.260171
H       -3.454640    1.547585   -0.765434
H       -3.083064    2.089452    0.957186

27
Pd-A-s_074, G=-707.898514 a.u.
C        4.594794   -0.184856    0.078145
C        4.002954   -1.416862    0.065269
C        2.609051   -1.704575    0.011847
C        3.941872    1.083139    0.040205
C        1.549423   -0.855538   -0.022293
C        2.613544    1.412802   -0.004574
C        1.416451    0.592478   -0.023695
H        5.679962   -0.156356    0.118326
H        4.652313   -2.286899    0.095283
H        2.332110   -2.755650   -0.003718
H        4.615951    1.936607    0.050951
H        2.419378    2.477870   -0.023076
N        0.202351    1.109665   -0.051304
C        0.041679    2.566310   -0.085244
H        0.532537    3.007080   -0.962396
H       -1.018266    2.804516   -0.142698
H        0.447608    3.038257    0.819102
F        0.337657   -1.512268   -0.073150
Pd      -1.518949   -0.148989   -0.020111
C       -3.362392   -1.360025   -0.265235
H       -3.442164   -1.300751   -1.349321
H       -3.372824   -2.357612    0.164950
C       -3.619692   -0.244151    0.537560
H       -3.799010   -0.359000    1.603854
C       -3.275306    1.029861   -0.002693
H       -3.450715    1.239997   -1.057154
H       -3.254843    1.896674    0.652737

35
Pd-A-s_075, G=-742.571873 a.u.
C        3.690463   -1.071448   -0.981866
C        2.398436   -1.454760   -0.495768
C        1.402147   -0.706078    0.063747
C        4.368550    0.090471   -0.753499
C        1.402910    0.759942    0.213869
C        3.907065    1.204124    0.014395
C        2.644332    1.484350    0.446216
H        4.214081   -1.846268   -1.535834
H        2.195137   -2.512311   -0.619088
H        5.381236    0.161894   -1.140796
H        4.663802    1.945469    0.261731
C        0.161119    2.817279    0.367259
H        0.865840    3.329922   -0.298474
H       -0.848106    3.143055    0.121690
H        0.372545    3.123346    1.400978
H        2.527676    2.410935    0.999934
C       -0.085265   -2.704376    0.014960
H       -0.061455   -2.708201   -1.076171
H        0.647265   -3.422226    0.406351
H       -1.075505   -3.012834    0.351037
C        0.131238   -1.354274    2.020613
H        0.265391   -0.345616    2.411263
H       -0.837374   -1.735824    2.348625
H        0.928895   -2.005031    2.400898
N        0.238704    1.363841    0.218513
N        0.159638   -1.331481    0.520434
Pd      -1.438486    0.104146   -0.078023
C       -3.214997   -1.045963   -0.678346
H       -2.995102   -1.181676   -1.736148
H       -3.479279   -1.945963   -0.130211
C       -3.621646    0.209191   -0.191008
H       -4.118794    0.279167    0.774338
C       -3.054146    1.367252   -0.772636
H       -2.848992    1.400774   -1.841559
H       -3.196563    2.329879   -0.289746

25
Pd-A-s_076, G=-644.608811 a.u.
C        4.004228   -1.024965    0.031885
C        2.820705   -1.688106    0.016078
C        1.585563   -0.937319   -0.004039
C        1.653720    0.583183   -0.002740
C        2.967700    1.207717    0.015875
C        4.076502    0.429727    0.032285
H        4.936618   -1.581928    0.045310
H        2.750883   -2.770391    0.016053
H        3.060011    2.286408    0.019410
H        5.058662    0.891964    0.047421
O        0.474183   -1.499370   -0.021978
N        0.495738    1.172653   -0.014999
C        0.337862    2.620114   -0.014802
H       -0.286051    2.892618   -0.872166
H       -0.209253    2.900959    0.891823
H        1.274567    3.177892   -0.058199
Pd      -1.223864   -0.141537   -0.018822
C       -2.998548   -1.399295   -0.195510
H       -3.052034   -1.455853   -1.282119
H       -2.988819   -2.348672    0.331903
C       -3.354507   -0.218500    0.480477
H       -3.569989   -0.245394    1.546381
C       -3.042533    1.011048   -0.148111
H       -3.141926    1.113200   -1.228361
H       -3.102726    1.934684    0.420779

27
Pd-A-s_077, G=-683.518465 a.u.
C        3.843909   -1.477026    0.010519
C        2.475084   -1.734919   -0.003513
C        1.352353   -0.877664   -0.002446
C        4.517088   -0.259907    0.025241
C        1.387337    0.608455   -0.001220
C        3.923944    1.006940    0.026930
C        2.586798    1.378780    0.013932
H        4.472617   -2.366302    0.009687
H        2.180340   -2.781435   -0.014389
H        5.603401   -0.293476    0.035755
H        4.619735    1.845064    0.040037
O        0.194989   -1.440849   -0.007133
N        0.178913    1.176113   -0.016388
H        2.432014    2.451911    0.018736
C        0.055878    2.624090   -0.033403
H        0.499870    3.086364    0.862054
H        0.541803    3.069426   -0.915310
H       -1.000320    2.891003   -0.061578
Pd      -1.437090   -0.142334   -0.008223
C       -3.182764   -1.447660   -0.220206
H       -3.259150   -1.503275   -1.304245
H       -3.172103   -2.398523    0.303887
C       -3.541251   -0.272615    0.465954
H       -3.741367   -0.315146    1.534864
C       -3.269940    0.979189   -0.145658
H       -3.404352    1.102375   -1.219197
H       -3.369244    1.887395    0.442958

31
Pd-A-s_078, G=-723.159016 a.u.
C        3.972918   -1.152979   -0.366342
C        2.606268   -1.510565   -0.191453
C        1.497901   -0.738979    0.044442
C        4.561855    0.070867   -0.205478
C        1.392184    0.727069    0.088192
C        3.905362    1.273800    0.170223
C        2.569434    1.544695    0.299279
H        4.624693   -1.982917   -0.625778
H        2.426503   -2.575399   -0.282401
H        5.638016    0.129354   -0.340483
H        4.563604    2.115616    0.373358
O        0.270624   -1.341947    0.219380
N        0.191110    1.264904   -0.002589
H        2.345363    2.560062    0.604272
C        0.046619    2.721904   -0.018002
H       -0.967655    2.972706   -0.322602
H        0.218178    3.153261    0.977770
H        0.739819    3.190342   -0.726924
C        0.168531   -2.775400    0.371097
H        0.845809   -3.115108    1.158878
H       -0.863338   -2.960636    0.661525
H        0.387164   -3.277167   -0.575694
Pd      -1.502724    0.004513   -0.023066
C       -3.357896   -1.184961   -0.312762
H       -3.337822   -1.251785   -1.399087
H       -3.474908   -2.122939    0.223080
C       -3.655002    0.025004    0.325628
H       -3.943019    0.036444    1.374310
C       -3.217680    1.221357   -0.309459
H       -3.276258    1.315409   -1.393154
H       -3.246596    2.155532    0.244877

35
Pd-A-s_079, G=-1029.216758 a.u.
C        3.943469    0.746163    0.965194
C        2.653125    1.230777    0.570590
C        1.575574    0.572525    0.044822
C        4.512982   -0.450948    0.643081
C        1.451687   -0.874365   -0.190444
C        3.931412   -1.485495   -0.158517
C        2.634153   -1.660944   -0.535998
H        4.553264    1.453381    1.521627
H        2.524518    2.295974    0.747023
H        5.537520   -0.618562    0.964917
H        4.625797   -2.251934   -0.496324
C        0.107781   -2.851588   -0.432661
H        0.832610   -3.434347    0.147971
H       -0.894452   -3.157358   -0.140035
H        0.237694   -3.092412   -1.496847
H        2.437202   -2.531052   -1.154450
C        0.048707    3.075402    0.591390
H        0.103276    2.886430    1.667065
H        0.881255    3.717701    0.286350
H       -0.885640    3.606391    0.383920
C        0.179521    1.982009   -2.102047
H        0.252100    1.089035   -2.728662
H       -0.710793    2.542608   -2.403474
H        1.067158    2.604865   -2.253247
N        0.251707   -1.411736   -0.193200
P        0.010553    1.486295   -0.332085
Pd      -1.514520   -0.202253    0.085142
C       -3.361079    0.807214    0.562263
H       -3.244652    0.977637    1.631963
H       -3.655436    1.678272   -0.015471
C       -3.721944   -0.486012    0.091967
H       -4.163567   -0.585371   -0.897962
C       -3.201189   -1.618906    0.719034
H       -2.957988   -1.608649    1.780048
H       -3.317391   -2.596228    0.260703

25
Pd-A-s_080, G=-967.583040 a.u.
C        1.743256   -0.842769   -0.012956
C        1.656640    0.654479   -0.018922
C        2.905629    1.402027    0.058273
C        4.093371    0.752099    0.132172
C        4.162378   -0.690303    0.129928
C        3.033298   -1.454527    0.065618
H        2.883644    2.483312    0.082039
H        5.016681    1.318699    0.201576
H        5.135915   -1.167969    0.185380
H        3.088781   -2.537968    0.069574
N        0.465463    1.187892   -0.087636
C        0.254009    2.628819   -0.152487
H        1.141369    3.204896   -0.419023
H       -0.528644    2.821258   -0.891026
H       -0.121175    2.968739    0.820876
S        0.371824   -1.801620   -0.120999
Pd      -1.279636   -0.077733   -0.047370
C       -3.135363   -1.193713   -0.093726
H       -3.290586   -1.238656   -1.171576
H       -3.171814   -2.145673    0.427491
C       -3.393994    0.005017    0.612907
H       -3.535132   -0.026570    1.691323
C       -3.096548    1.226372   -0.011589
H       -3.208487    1.335735   -1.089764
H       -3.090761    2.145622    0.566289

27
Pd-A-s_081, G=-1006.497899 a.u.
C       -4.644772    0.049141    0.022045
C       -4.083303   -1.208268    0.117350
C       -2.727203   -1.577770    0.083817
C       -3.935218    1.254882   -0.126789
C       -1.545461   -0.840308   -0.005425
C       -2.577505    1.495583   -0.147447
C       -1.430925    0.632569   -0.020052
H       -5.729330    0.118329    0.046018
H       -4.776941   -2.041478    0.214490
H       -2.559223   -2.651144    0.139001
H       -4.551895    2.145439   -0.239474
H       -2.330074    2.540818   -0.287373
N       -0.207615    1.148806    0.055479
C       -0.041048    2.598471    0.103956
H       -0.644894    3.055898    0.900940
H        1.004777    2.824912    0.301399
H       -0.316396    3.077644   -0.848252
S       -0.084857   -1.787213   -0.075656
Pd       1.506692   -0.074375    0.008504
C        3.345935   -1.208871    0.151432
H        3.447855   -1.341880    1.226877
H        3.437029   -2.113516   -0.442045
C        3.639237    0.044515   -0.442094
H        3.847001    0.089870   -1.509715
C        3.320513    1.229332    0.242675
H        3.373737    1.272748    1.328570
H        3.380059    2.181701   -0.276322

31
Pd-A-s_082, G=-1046.149930 a.u.
C       -4.484195   -0.277038    0.700797
C       -3.898963    0.895837    1.078733
C       -2.603328    1.379664    0.706700
C       -3.918225   -1.279919   -0.150340
C       -1.547557    0.730074    0.128799
C       -2.627682   -1.451053   -0.553964
C       -1.426611   -0.694550   -0.207263
H       -5.508410   -0.449277    1.020897
H       -4.493180    1.582089    1.676084
H       -2.430814    2.426635    0.945822
H       -4.621727   -2.027858   -0.509680
H       -2.451660   -2.299777   -1.207067
N       -0.232715   -1.234259   -0.283575
C       -0.102235   -2.654030   -0.626398
H       -0.308901   -2.827625   -1.691370
H        0.919695   -2.971254   -0.429980
H       -0.780245   -3.278928   -0.033056
S       -0.072110    1.751832   -0.136448
C       -0.172999    2.050355   -1.952301
H        0.723942    2.611578   -2.224165
H       -0.202990    1.108364   -2.501615
H       -1.059988    2.651998   -2.160405
Pd       1.514497   -0.046438    0.093635
C        3.436609    0.959895    0.355605
H        3.750697    1.045345   -0.683821
H        3.464308    1.877117    0.936158
C        3.494380   -0.287063    1.013657
H        3.476360   -0.323424    2.100888
C        3.201632   -1.449621    0.273408
H        3.489731   -1.522788   -0.774284
H        3.044141   -2.390851    0.791978

25
Pd-A-s_083, G=-1029.794844 a.u.
C        1.841971   -0.786792   -0.022098
C        1.605599    0.613047   -0.049516
C        2.795162    1.390154    0.088456
C        4.053409    0.809790    0.202840
C        4.222922   -0.576931    0.197960
C        3.087546   -1.382268    0.084541
H        2.714353    2.470304    0.103322
H        4.920181    1.459038    0.302114
H        5.206264   -1.026609    0.289487
H        3.166988   -2.465178    0.087045
N        0.360653    1.141240   -0.232058
C        0.263859    2.588881   -0.290343
H        0.917880    3.007941   -1.071604
H       -0.759301    2.876198   -0.536351
H        0.533998    3.080223    0.661114
Cl       0.420907   -1.874097   -0.148501
Pd      -1.304825   -0.060229   -0.044665
C       -3.280895   -1.102925   -0.183203
H       -3.468772   -0.974041   -1.246722
H       -3.374847   -2.114290    0.201132
C       -3.334750   -0.011910    0.694229
H       -3.413995   -0.179790    1.766064
C       -2.937909    1.268423    0.202707
H       -3.203777    1.565791   -0.810782
H       -2.798477    2.085108    0.905262

33
Pd-A-s_084, G=-704.098735 a.u.
C        2.896563   -1.231435   -0.048299
C        1.664349   -0.588277   -0.004698
C        1.556999    0.831424    0.013221
C        2.784963    1.551063   -0.043821
C        4.009296    0.893705   -0.094428
C        4.087337   -0.501504   -0.094563
H        2.938066   -2.318384   -0.052618
H        2.765913    2.634780   -0.046067
H        4.921390    1.485446   -0.136037
H        5.044861   -1.011233   -0.135616
C        0.249904    2.854583    0.112277
H       -0.791559    3.164226    0.214147
H        0.808477    3.293218    0.957009
H        0.647896    3.312865   -0.810949
C        0.268592   -2.230639   -1.156147
H       -0.698241   -2.740246   -1.124533
H        0.323741   -1.612071   -2.053657
H        1.066491   -2.985150   -1.194214
N        0.327062    1.409806    0.098904
N        0.405064   -1.360576    0.039465
C        0.326935   -2.178377    1.277486
H       -0.635357   -2.695934    1.311940
H        1.134425   -2.922456    1.312615
H        0.414858   -1.519175    2.142953
Pd      -1.243468    0.100370    0.017276
C       -3.001512    1.335534    0.046138
H       -3.172928    1.505433    1.107943
H       -3.006343    2.226865   -0.574675
C       -3.342270    0.085298   -0.537872
H       -3.505543    0.025670   -1.612530
C       -3.122249   -1.094901    0.191381
H       -3.242888   -1.107353    1.272847
H       -3.212077   -2.056963   -0.305894

27
Pd-A-s_085, G=-683.518465 a.u.
C        3.843920   -1.476998    0.010636
C        2.475112   -1.734907   -0.003577
C        1.352348   -0.877678   -0.002548
C        4.517084   -0.259869    0.025466
C        1.387297    0.608458   -0.001318
C        3.923913    1.006955    0.027058
C        2.586762    1.378782    0.013899
H        4.472652   -2.366260    0.009872
H        2.180366   -2.781422   -0.014520
H        5.603394   -0.293424    0.036142
H        4.619688    1.845092    0.040230
O        0.195026   -1.440906   -0.007283
N        0.178867    1.176097   -0.016558
C        0.055787    2.624064   -0.033574
H        0.541817    3.069435   -0.915407
H       -1.000417    2.890940   -0.061898
H        0.499638    3.086349    0.861951
H        2.431979    2.451909    0.018661
Pd      -1.437083   -0.142283   -0.008276
C       -3.182684   -1.447691   -0.220279
H       -3.259183   -1.503110   -1.304320
H       -3.171762   -2.398657    0.303624
C       -3.541142   -0.272830    0.466183
H       -3.741046   -0.315603    1.535123
C       -3.269996    0.979140   -0.145202
H       -3.404665    1.102553   -1.218682
H       -3.369310    1.887212    0.443620

29
Pd-A-s_086, G=-684.682311 a.u.
C        2.918056   -1.337737    0.102517
C        1.695651   -0.696373   -0.001984
C        1.563496    0.722101   -0.046712
C        2.771723    1.450654    0.080418
C        4.005937    0.808216    0.196767
C        4.095631   -0.580299    0.203719
H        2.974574   -2.420759    0.122575
H        2.738659    2.533910    0.073521
H        4.906823    1.410945    0.284289
H        5.054024   -1.081467    0.297229
C        0.240221    2.720903   -0.286289
H       -0.784102    3.019800   -0.517040
H        0.526546    3.196923    0.668988
H        0.890992    3.146146   -1.068018
C        0.495894   -2.801581   -0.225123
H       -0.542953   -3.110656   -0.337959
H        1.068548   -3.085004   -1.115727
H        0.930593   -3.279562    0.660524
N        0.327048    1.276065   -0.251362
O        0.475735   -1.385840   -0.071135
Pd      -1.259230    0.006580   -0.038471
C       -3.170000   -1.181568   -0.162617
H       -3.366447   -1.091188   -1.228451
H       -3.213326   -2.186103    0.249273
C       -3.288079   -0.074583    0.686685
H       -3.364424   -0.219780    1.762157
C       -2.967847    1.217667    0.161752
H       -3.265446    1.475912   -0.853863
H       -2.888825    2.058066    0.845985

33
Pd-A-s_087, G=-990.745098 a.u.
C       -3.108125    0.959574   -0.007212
C       -1.814068    0.427509   -0.003861
C       -1.579890   -0.988196   -0.002133
C       -2.750679   -1.808847   -0.008935
C       -4.022379   -1.254054   -0.013837
C       -4.228332    0.133278   -0.012518
H       -3.241979    2.040764   -0.007128
H       -2.649997   -2.887643   -0.008240
H       -4.881689   -1.921970   -0.018233
H       -5.230333    0.550877   -0.016457
C       -0.153890   -2.921795    0.009414
H        0.906846   -3.173336    0.010128
H       -0.608066   -3.394741    0.897395
H       -0.608701   -3.395617   -0.877978
C       -0.409354    2.567259   -1.459886
H        0.454893    3.239509   -1.467225
H       -0.396337    1.967896   -2.374210
H       -1.327401    3.165172   -1.441321
N       -0.310587   -1.478438    0.008364
C       -0.439132    2.606424    1.427452
H        0.425218    3.278447    1.434051
H       -1.355837    3.204169    1.374195
H       -0.445192    2.032818    2.358291
P       -0.322354    1.437674    0.000381
Pd       1.328315   -0.175783    0.011214
C        3.181573   -1.493359    0.167677
H        3.185135   -1.599332    1.250570
H        3.254869   -2.412527   -0.404921
C        3.491164   -0.268025   -0.434597
H        3.707823   -0.253394   -1.501896
C        3.185193    0.957677    0.213376
H        3.283472    1.037021    1.295007
H        3.321718    1.887194   -0.331800

27
Pd-A-s_088, G=-1006.497751 a.u.
C        3.935867    1.254237   -0.105001
C        4.643012    0.049780    0.065601
C        4.080688   -1.207643    0.154500
C        2.578667    1.493979   -0.148701
C        2.725617   -1.578402    0.095437
C        1.431249    0.631944   -0.020436
C        1.545157   -0.840989   -0.007408
H        4.554181    2.143707   -0.217291
H        5.726943    0.119622    0.108557
H        4.773045   -2.040163    0.265670
H        2.332119    2.537008   -0.305990
H        2.557718   -2.652108    0.143709
S        0.084795   -1.786952   -0.099840
N        0.208339    1.148488    0.052149
C        0.041297    2.598356    0.088690
H        0.311876    3.070706   -0.868216
H       -1.004127    2.825601    0.287976
H        0.648582    3.061894    0.879448
Pd      -1.506208   -0.075543   -0.006651
C       -3.348231   -1.192362   -0.213564
H       -3.461482   -1.249875   -1.294571
H       -3.436458   -2.136119    0.316065
C       -3.635485    0.017193    0.468287
H       -3.835010   -0.011353    1.538071
C       -3.321178    1.246000   -0.135389
H       -3.380571    1.364639   -1.215192
H       -3.376281    2.160664    0.448019

29
Pd-A-s_089, G=-1007.681884 a.u.
C       -1.790039    0.613941    0.220818
C       -1.585082   -0.772973   -0.056787
C       -2.772769   -1.566262   -0.067420
C       -4.023759   -1.011330    0.168936
C       -4.188399    0.353060    0.437812
C       -3.050758    1.157226    0.468529
H       -2.699559   -2.630247   -0.258610
H       -4.894321   -1.663844    0.152360
H       -5.169906    0.772762    0.634002
H       -3.134268    2.218024    0.694766
N       -0.339296   -1.261397   -0.304152
C       -0.224455   -2.678051   -0.597174
H       -0.847237   -2.972244   -1.458208
H        0.809635   -2.916495   -0.848789
H       -0.521062   -3.318322    0.252609
S       -0.357243    1.686292    0.265984
C       -0.410073    2.456551   -1.407924
H       -1.304517    3.079840   -1.478589
H        0.482238    3.078711   -1.516266
H       -0.426515    1.682396   -2.176393
Pd       1.303166   -0.050413    0.064583
C        3.230072    1.041112    0.171640
H        3.417445    1.214847   -0.886395
H        3.317145    1.909324    0.817978
C        3.369099   -0.249375    0.717161
H        3.467079   -0.363630    1.795114
C        3.024315   -1.375810   -0.069139
H        3.223519   -1.378647   -1.139477
H        2.956739   -2.352900    0.399680

29
Pd-A-s_090, G=-1069.468711 a.u.
C       -1.821647   -0.887684   -0.006868
C       -1.713384    0.505676   -0.001960
C       -2.912175    1.235141    0.002107
C       -4.150473    0.598014    0.002872
C       -4.221610   -0.795461   -0.001350
C       -3.048964   -1.546950   -0.006572
H       -2.879863    2.319638    0.003856
H       -5.057922    1.193086    0.006293
H       -5.181969   -1.300650   -0.000810
H       -3.080829   -2.631168   -0.010140
N       -0.418959    1.210997   -0.005976
C       -0.308551    2.082045    1.206485
H        0.660238    2.584081    1.193284
H       -1.097601    2.842212    1.226464
H       -0.386153    1.463720    2.102692
C       -0.301270    2.041050   -1.246596
H        0.664739    2.548679   -1.242439
H       -0.367130    1.392195   -2.121759
H       -1.095499    2.794721   -1.298013
Cl      -0.372831   -1.922135   -0.013242
Pd       1.357984   -0.151646    0.011239
C        3.235863   -1.269938    0.211703
H        3.284454   -1.333957    1.297623
H        3.321609   -2.208928   -0.327754
C        3.494006   -0.054110   -0.447022
H        3.727574   -0.045494   -1.509294
C        3.088144    1.135979    0.202554
H        3.167232    1.221317    1.285527
H        3.085081    2.072986   -0.347705

29
Pd-A-s_091, G=-709.105362 a.u.
C       -1.687853   -0.985206   -0.008787
C       -1.694793    0.406831   -0.001199
C       -2.949703    1.032181   -0.001652
C       -4.122784    0.278666   -0.009282
C       -4.066968   -1.117305   -0.017025
C       -2.831791   -1.764771   -0.016740
H       -3.013989    2.115509    0.003655
H       -5.082333    0.785232   -0.009514
H       -4.979673   -1.703998   -0.023185
H       -2.744515   -2.845905   -0.022279
N       -0.439574    1.174142    0.004811
C       -0.361371    2.030913    1.228152
H        0.591356    2.564020    1.225952
H       -1.175954    2.764116    1.251167
H       -0.423894    1.400152    2.116783
C       -0.350822    2.025903   -1.221628
H        0.599030    2.563906   -1.210744
H       -0.399412    1.390742   -2.107800
H       -1.169055    2.754716   -1.256508
F       -0.471231   -1.647802   -0.006866
Pd       1.297105   -0.221222    0.007438
C        3.100041   -1.474353    0.238119
H        3.132362   -1.505978    1.326080
H        3.110492   -2.433681   -0.271816
C        3.424520   -0.301878   -0.457879
H        3.656004   -0.337510   -1.519925
C        3.080721    0.931754    0.161871
H        3.195502    1.049768    1.238884
H        3.120159    1.849931   -0.418476

31
Pd-A-s_092, G=-723.172698 a.u.
C       -3.803820   -1.589953   -0.022995
C       -2.499648   -1.778352    0.349390
C       -1.360689   -0.893112    0.296999
C       -4.426150   -0.432174   -0.563137
C       -1.449288    0.546895    0.039696
C       -3.857359    0.801115   -0.752055
C       -2.539591    1.235082   -0.433942
H       -4.449790   -2.457966    0.085857
H       -2.219693   -2.768603    0.699661
H       -5.470915   -0.538856   -0.842165
H       -4.500103    1.574447   -1.164268
O       -0.229317   -1.420402    0.519001
N       -0.203252    1.258469    0.338934
C       -0.144328    1.536220    1.812674
H       -0.241431    0.602976    2.369680
H        0.818816    1.993563    2.047437
H       -0.952274    2.220842    2.101643
H       -2.391395    2.296357   -0.603186
C        0.003896    2.521468   -0.412055
H        1.014289    2.874237   -0.201888
H       -0.093673    2.333396   -1.483035
H       -0.697840    3.308498   -0.106525
Pd       1.459128   -0.221957   -0.004360
C        3.126230   -1.602211   -0.091603
H        3.464879   -1.564891    0.942611
H        2.917049   -2.591586   -0.487806
C        3.382301   -0.529261   -0.970744
H        3.324255   -0.680401   -2.046357
C        3.333062    0.777547   -0.435168
H        3.706877    0.971270    0.569500
H        3.320644    1.631072   -1.107526

29
Pd-A-s_093, G=-684.709281 a.u.
C       -3.940978   -1.202359   -0.020153
C       -2.684819   -1.793027   -0.002862
C       -1.504155   -1.007670    0.006892
C       -1.669156    0.399322   -0.004890
C       -2.937232    0.985314   -0.020998
C       -4.083150    0.192183   -0.029060
H       -4.826198   -1.834470   -0.026894
H       -2.568303   -2.872866    0.005197
H       -3.036553    2.068619   -0.028780
H       -5.067022    0.651331   -0.043265
O       -0.318465   -1.582842    0.030510
N       -0.438279    1.218346    0.003353
C       -0.346204    2.059005   -1.217435
H       -1.173292    2.780936   -1.265831
H        0.601035    2.605323   -1.211176
H       -0.387573    1.414530   -2.097240
C       -0.369778    2.073124    1.216068
H       -1.197020    2.795781    1.239906
H       -0.429534    1.438685    2.102234
H        0.577929    2.618315    1.222824
Pd       1.222740   -0.225560    0.012396
C        2.933050   -1.530232    0.170822
H        3.022799   -1.643411    1.249642
H        2.900869   -2.453861   -0.398759
C        3.332045   -0.328488   -0.460612
H        3.536951   -0.330084   -1.529696
C        3.100415    0.898385    0.197644
H        3.201723    0.968861    1.279301
H        3.233599    1.829040   -0.347735

33
Pd-A-s_094, G=-724.367855 a.u.
C        2.875781    1.506488   -0.028108
C        1.668051    0.806503   -0.005787
C        1.656717   -0.597580   -0.002446
C        2.877163   -1.278998   -0.018483
C        4.087235   -0.587582   -0.040012
C        4.081911    0.805329   -0.045491
H        2.890513    2.589029   -0.032580
H        2.887881   -2.364235   -0.014556
H        5.023073   -1.136231   -0.052959
H        5.015542    1.358472   -0.063199
C        0.287470   -2.175376    1.253982
H       -0.676614   -2.687603    1.263700
H        1.086369   -2.925359    1.285632
H        0.367791   -1.533179    2.132936
C        0.407180    2.893032    0.043961
H       -0.644946    3.167425    0.076125
H        0.917227    3.262260    0.937938
H        0.871874    3.295923   -0.860207
N        0.382086   -1.338250    0.019326
C        0.262603   -2.202424   -1.194439
H        1.060874   -2.953098   -1.226110
H       -0.700698   -2.715468   -1.172193
H        0.323170   -1.579532   -2.088534
O        0.436521    1.450878    0.016492
Pd      -1.299635    0.093555    0.008102
C       -3.122102    1.320787    0.174008
H       -3.188343    1.391348    1.258559
H       -3.166040    2.259614   -0.371209
C       -3.423746    0.117756   -0.484812
H       -3.641351    0.116419   -1.550517
C       -3.076018   -1.089428    0.174334
H       -3.195718   -1.174116    1.253815
H       -3.107627   -2.025523   -0.376778

37
Pd-A-s_095, G=-1030.432265 a.u.
C       -1.682998   -0.867995   -0.006030
C       -1.795989    0.532438   -0.002552
C       -3.071839    1.120714   -0.007728
C       -4.221208    0.336112   -0.016489
C       -4.102343   -1.055100   -0.020734
C       -2.843218   -1.652322   -0.015788
H       -3.168180    2.203124   -0.004975
H       -5.200681    0.803914   -0.020253
H       -4.990524   -1.679444   -0.027881
H       -2.775582   -2.735275   -0.019427
N       -0.356283   -1.524910   -0.000867
P       -0.274393    1.548084    0.006640
C       -0.210070   -2.377741    1.217255
H       -0.964629   -3.172934    1.245111
H        0.781206   -2.834509    1.211269
H       -0.317154   -1.755522    2.107844
C       -0.193201   -2.360446   -1.228989
H        0.797664   -2.817804   -1.215480
H       -0.948752   -3.153871   -1.278835
H       -0.285758   -1.725080   -2.111727
C       -0.419333    2.676973    1.455248
H        0.447761    3.344366    1.479750
H       -1.329371    3.283191    1.399076
H       -0.435446    2.093330    2.379608
C       -0.400293    2.667737   -1.450939
H       -1.315294    3.268021   -1.413915
H        0.462719    3.340639   -1.464162
H       -0.396343    2.078241   -2.371633
Pd       1.366643   -0.077905    0.013419
C        3.283470   -1.368030    0.224904
H        3.257746   -1.400216    1.312842
H        3.395527   -2.320438   -0.284490
C        3.547839   -0.177154   -0.445800
H        3.782175   -0.207934   -1.508363
C        3.175301    1.066434    0.146611
H        3.284031    1.200350    1.222479
H        3.266456    1.974852   -0.441444

31
Pd-A-s_096, G=-1046.143561 a.u.
C       -4.071555   -1.377443   -0.002562
C       -2.736154   -1.703638    0.000061
C       -1.538833   -0.906305   -0.000198
C       -4.681944   -0.099592   -0.007221
C       -1.536473    0.538173   -0.003488
C       -4.037414    1.112953   -0.009694
C       -2.642598    1.366572   -0.007628
H       -4.753568   -2.224063   -0.001215
H       -2.528833   -2.770767    0.003184
H       -5.768591   -0.083278   -0.009303
H       -4.663430    2.001167   -0.014147
N       -0.222108    1.225738   -0.005605
C       -0.071440    2.083874    1.210025
H       -0.174131    1.464296    2.103100
H        0.923734    2.529790    1.196185
H       -0.813615    2.891387    1.242085
H       -2.414370    2.428416   -0.011294
C       -0.059904    2.040414   -1.249841
H        0.933262    2.491177   -1.240604
H       -0.148854    1.388742   -2.121123
H       -0.806700    2.841768   -1.318090
S       -0.099644   -1.834111    0.004384
Pd       1.547803   -0.165591    0.012256
C        3.337347   -1.343399    0.158555
H        3.432103   -1.468807    1.236136
H        3.379291   -2.258431   -0.424809
C        3.698545   -0.110716   -0.448351
H        3.925666   -0.081949   -1.512074
C        3.418470    1.080087    0.233007
H        3.447173    1.114053    1.320744
H        3.512726    2.033394   -0.279443

29
Pd-A-s_097, G=-1007.700325 a.u.
C       -1.727122   -0.922594    0.001652
C       -1.722501    0.483856   -0.005920
C       -2.926530    1.198962   -0.022215
C       -4.151946    0.538045   -0.033884
C       -4.169959   -0.860291   -0.028545
C       -2.978404   -1.574301   -0.011202
H       -2.912865    2.285586   -0.027057
H       -5.077261    1.106438   -0.048005
H       -5.116535   -1.394648   -0.038230
H       -2.993191   -2.660452   -0.006817
N       -0.437833    1.218434    0.006237
C       -0.336460    2.063986    1.226121
H        0.631735    2.569835    1.232498
H       -1.133241    2.819446    1.259770
H       -0.415598    1.424298    2.107059
C       -0.311459    2.060594   -1.213572
H        0.657473    2.565188   -1.201489
H       -0.373588    1.418944   -2.094286
H       -1.106272    2.817483   -1.264891
S       -0.253102   -1.901886    0.032720
Pd       1.305413   -0.155424    0.011583
C        3.102545   -1.307642    0.132922
H        3.234060   -1.446899    1.204530
H        3.155911   -2.213633   -0.462935
C        3.436443   -0.059790   -0.467726
H        3.634301   -0.023670   -1.537668
C        3.181793    1.133632    0.217737
H        3.228222    1.170896    1.303952
H        3.273930    2.085102   -0.298642

33
Pd-A-s_098, G=-1047.362249 a.u.
C        1.776253    0.702970   -0.225921
C        1.689664   -0.677220    0.008758
C        2.877414   -1.414543    0.105659
C        4.118591   -0.795894   -0.028398
C        4.195964    0.575712   -0.275271
C        3.024877    1.319976   -0.383031
H        2.840855   -2.483928    0.285755
H        5.023627   -1.389939    0.050998
H        5.159364    1.060987   -0.394522
H        3.073201    2.383507   -0.597563
N        0.388579   -1.362498    0.137977
C        0.279684   -2.018534    1.476495
H       -0.697570   -2.497575    1.556668
H        1.057351   -2.778669    1.615633
H        0.378055   -1.262826    2.258128
C        0.244457   -2.385490   -0.944136
H       -0.729906   -2.867147   -0.847055
H        0.310569   -1.893307   -1.916086
H        1.025866   -3.151613   -0.876398
S        0.306913    1.730672   -0.391094
C        0.360724    2.710656    1.168052
H        1.256471    3.334910    1.160001
H       -0.525636    3.349311    1.166282
H        0.356159    2.059020    2.042537
Pd      -1.345967    0.029957   -0.071938
C       -3.195596    1.165934   -0.112774
H       -3.301014    1.428926    0.939018
H       -3.272342    1.989529   -0.816549
C       -3.486386   -0.150354   -0.544953
H       -3.695389   -0.338068   -1.596128
C       -3.149459   -1.220966    0.299822
H       -3.208277   -1.108805    1.381340
H       -3.184665   -2.239091   -0.077072

23
Pd-A-s_099, G=-1048.861684 a.u.
C       -3.835606    1.581666    0.004452
C       -4.639290    0.410107    0.018021
C       -4.212810   -0.894798    0.021997
C       -2.471463    1.710577   -0.006927
C       -2.880633   -1.384619    0.014363
C       -1.408974    0.728473   -0.007273
C       -1.691785   -0.700503    0.003136
H       -4.386758    2.518952    0.002704
H       -5.713622    0.573000    0.025461
H       -4.979469   -1.664388    0.032129
H       -2.070253    2.720702   -0.016781
H       -2.795430   -2.468229    0.018867
O       -0.228894    1.178665   -0.018211
Cl      -0.249772   -1.742128   -0.001722
Pd       1.587793    0.045835   -0.007772
C        3.152715    1.502731   -0.181219
H        3.228425    1.606251   -1.262615
H        2.993529    2.422044    0.375385
C        3.681974    0.362036    0.470668
H        3.902488    0.387793    1.535147
C        3.555884   -0.866744   -0.205874
H        3.632420   -0.912284   -1.291185
H        3.727398   -1.798935    0.325286

23
Pd-A-s_100, G=-688.499408 a.u.
C        3.870289   -1.360763    0.000458
C        4.588502   -0.134746    0.022308
C        4.078668    1.141984    0.030821
C        2.517355   -1.597013   -0.015612
C        2.716753    1.536406    0.020072
C        1.404164   -0.684580   -0.014090
C        1.602188    0.750424    0.002197
H        4.490975   -2.253596   -0.003909
H        5.671214   -0.224952    0.032842
H        4.794127    1.959034    0.047309
H        2.191909   -2.633944   -0.031409
H        2.516576    2.605178    0.027585
O        0.231891   -1.164356   -0.030109
F        0.416134    1.440679   -0.004189
Pd      -1.542226    0.027937   -0.005776
C       -3.195709   -1.292551   -0.143550
H       -3.298990   -1.431260   -1.218858
H       -3.094914   -2.201074    0.444135
C       -3.648471   -0.093870    0.474433
H       -3.874249   -0.069252    1.537691
C       -3.438109    1.093490   -0.245344
H       -3.499115    1.105010   -1.332449
H       -3.529229    2.055819    0.251158

27
Pd-A-s_101, G=-703.761939 a.u.
C        3.826361   -1.577080    0.002512
C        4.563539   -0.369722    0.034057
C        4.056637    0.908172    0.045020
C        2.466484   -1.771149   -0.019864
C        2.706404    1.337337    0.027200
C        1.368860   -0.845698   -0.016770
C        1.537892    0.609662   -0.000206
H        4.421876   -2.486927   -0.004162
H        5.645285   -0.467890    0.050333
H        4.782606    1.716440    0.069673
H        2.114773   -2.799199   -0.041975
H        2.596260    2.415641    0.038895
O        0.317178    1.243453   -0.016261
O        0.201925   -1.345213   -0.033229
C        0.238501    2.686201   -0.029774
H        0.682816    3.097914    0.880677
H        0.732241    3.083622   -0.920860
H       -0.824195    2.916473   -0.061289
Pd      -1.526977   -0.128596   -0.007232
C       -3.165081   -1.471782   -0.172941
H       -3.270610   -1.576319   -1.251811
H       -3.055074   -2.398230    0.383914
C       -3.627906   -0.301895    0.484620
H       -3.843113   -0.316392    1.550384
C       -3.439289    0.916412   -0.192231
H       -3.524678    0.966875   -1.276552
H       -3.564460    1.854755    0.341650

25
Pd-A-s_102, G=-931.220407 a.u.
C        3.948750   -1.452856    0.046974
C        2.681539   -1.950382   -0.004603
C        1.552369   -1.052172   -0.024679
C        1.834451    0.414634    0.006028
C        3.197090    0.870070    0.063127
C        4.216142   -0.033311    0.082571
H        4.792632   -2.136764    0.063103
H        2.474089   -3.014616   -0.029980
H        3.405985    1.934697    0.090651
H        5.246426    0.304846    0.125323
O        0.374667   -1.503619   -0.067182
C        0.825713    3.153108    0.005389
H        1.492843    3.421548   -0.821085
H       -0.098777    3.728268   -0.084678
H        1.311064    3.409129    0.954128
P        0.421630    1.363741   -0.045866
Pd      -1.346216   -0.155511   -0.044272
C       -3.096321   -1.569310   -0.124470
H       -3.126239   -1.631288   -1.211913
H       -3.020070   -2.510616    0.411002
C       -3.479160   -0.399483    0.539758
H       -3.659209   -0.423715    1.612461
C       -3.256131    0.844567   -0.108655
H       -3.391648    0.927554   -1.186937
H       -3.369610    1.768100    0.451251

31
Pd-A-s_103, G=-1009.819597 a.u.
C       -3.826670   -1.902549   -0.014497
C       -2.467359   -2.047176   -0.007936
C       -1.401477   -1.061374   -0.001951
C       -4.614107   -0.715112   -0.016860
C       -1.624938    0.383387   -0.001262
C       -4.171696    0.582056   -0.012348
C       -2.826717    1.051650   -0.004889
H       -4.393534   -2.830600   -0.018547
H       -2.075388   -3.061060   -0.007256
H       -5.690805   -0.864420   -0.022722
H       -4.931436    1.359196   -0.015001
O       -0.227096   -1.537420    0.003025
C       -0.200834    2.514396    1.448589
H       -0.235408    1.933609    2.374416
H        0.682470    3.160199    1.480244
H       -1.093060    3.145818    1.383749
H       -2.759569    2.138715   -0.002346
C       -0.176126    2.485461   -1.462160
H        0.704433    3.135155   -1.488636
H       -0.189001    1.885923   -2.376436
H       -1.073097    3.112580   -1.427110
P       -0.045989    1.377546    0.005622
Pd       1.549510   -0.317373    0.013001
C        3.257063   -1.823595    0.221020
H        3.219172   -1.857765    1.308518
H        3.197059   -2.776523   -0.295252
C        3.690413   -0.681075   -0.447739
H        3.917717   -0.739410   -1.510365
C        3.475720    0.596032    0.152149
H        3.598888    0.710237    1.228839
H        3.671093    1.491048   -0.431350

21
Pd-A-s_104, G=-948.166558 a.u.
C        1.636384   -0.819869   -0.013305
C        1.793760    0.692836    0.002698
C        3.115638    1.240092    0.042706
C        4.194725    0.405228    0.060284
C        4.052800   -1.042073    0.042176
C        2.835528   -1.638457    0.007156
H        3.236322    2.318314    0.056710
H        5.196707    0.822726    0.088798
H        4.955001   -1.646204    0.058361
H        2.704738   -2.715063   -0.005591
O        0.504120   -1.332885   -0.042282
S        0.431974    1.652417   -0.028152
Pd      -1.282636   -0.052431   -0.037189
C       -3.038251   -1.418830   -0.154155
H       -3.079918   -1.473264   -1.241576
H       -2.983024   -2.366153    0.373831
C       -3.410543   -0.248788    0.521262
H       -3.602181   -0.277224    1.591669
C       -3.155951    0.991791   -0.120168
H       -3.280547    1.084905   -1.199037
H       -3.234939    1.916595    0.444286

23
Pd-A-s_105, G=-987.106109 a.u.
C       -3.852927    1.499913    0.012690
C       -4.602363    0.313449    0.019687
C       -4.097752   -0.977864    0.015296
C       -2.482599    1.674394    0.002502
C       -2.765807   -1.415046    0.004342
C       -1.396194    0.742900    0.001060
C       -1.549956   -0.721346   -0.001755
H       -4.432295    2.421535    0.015228
H       -5.684175    0.420307    0.028005
H       -4.835634   -1.777896    0.020394
H       -2.123645    2.700783   -0.002357
H       -2.649151   -2.496829    0.001168
O       -0.228416    1.259866    0.000956
S       -0.098606   -1.685210   -0.015190
Pd       1.502099    0.053391   -0.007099
C        3.215658    1.476892   -0.225197
H        3.250067    1.525944   -1.311306
H        3.173406    2.427961    0.296672
C        3.609590    0.316786    0.455683
H        3.813075    0.367396    1.523597
C        3.382193   -0.949933   -0.153536
H        3.516831   -1.068399   -1.227471
H        3.520943   -1.853226    0.433380

27
Pd-A-s_106, G=-1026.752251 a.u.
C        3.831264   -1.675784   -0.224321
C        4.596468   -0.547515    0.186036
C        4.135340    0.704456    0.502716
C        2.477282   -1.806932   -0.368612
C        2.792964    1.175364    0.492883
C        1.393347   -0.867495   -0.152672
C        1.613471    0.535081    0.190552
H        4.410295   -2.568800   -0.447285
H        5.670210   -0.703748    0.249178
H        4.877153    1.442136    0.796261
H        2.103805   -2.776863   -0.687026
H        2.690400    2.220400    0.778737
O        0.227406   -1.335369   -0.295431
S        0.121189    1.569297    0.305787
C        0.184846    2.458598   -1.308753
H        0.178639    1.756239   -2.143134
H       -0.706364    3.089539   -1.343287
H        1.076634    3.088007   -1.336024
Pd      -1.545913   -0.180630    0.044550
C       -3.178545   -1.613473   -0.290625
H       -3.301341   -1.479038   -1.364074
H       -3.020536   -2.632647    0.049210
C       -3.609828   -0.625260    0.611562
H       -3.739147   -0.869968    1.663532
C       -3.497736    0.728403    0.209284
H       -3.691431    1.006705   -0.825975
H       -3.627808    1.518543    0.943172

21
Pd-A-s_107, G=-1010.405524 a.u.
C        1.864984   -0.609846    0.005389
C        1.567673    0.771617   -0.024172
C        2.708859    1.618328   -0.008938
C        3.999751    1.109365    0.028281
C        4.236216   -0.271971    0.053375
C        3.148180   -1.142757    0.041406
H        2.524821    2.688472   -0.029812
H        4.840099    1.799264    0.038322
H        5.247137   -0.666026    0.083382
H        3.289770   -2.219152    0.061351
O        0.360879    1.287485   -0.071053
Cl       0.470544   -1.745808   -0.010488
Pd      -1.284384    0.046151   -0.019913
C       -3.262205   -0.907545   -0.195359
H       -3.362979   -0.935813   -1.278438
H       -3.438916   -1.844791    0.324365
C       -3.360747    0.309537    0.502277
H       -3.547195    0.309346    1.573957
C       -2.850407    1.477031   -0.129091
H       -2.973899    1.620439   -1.201118
H       -2.697254    2.381602    0.451685

21
Pd-A-s_108, G=-650.036254 a.u.
C        1.740990   -0.703351   -0.012473
C        1.569087    0.692518   -0.052131
C        2.772104    1.435471   -0.004663
C        4.011367    0.802474    0.068494
C        4.117384   -0.592635    0.100885
C        2.950764   -1.362985    0.058191
H        2.692643    2.518240   -0.033430
H        4.912504    1.409834    0.101786
H        5.086666   -1.077287    0.160836
H        2.972493   -2.448345    0.082030
O        0.386062    1.275609   -0.143259
F        0.563894   -1.470028   -0.054546
Pd      -1.208853   -0.011845   -0.037200
C       -3.118567   -1.124603   -0.202213
H       -3.241541   -1.104891   -1.282996
H       -3.197609   -2.099250    0.270867
C       -3.273170    0.040701    0.561129
H       -3.426033   -0.024104    1.635992
C       -2.860560    1.274277   -0.032348
H       -3.059915    1.466569   -1.085502
H       -2.751909    2.158270    0.589381

25
Pd-A-s_109, G=-665.291458 a.u.
C        2.690835   -1.688029   -0.012666
C        1.520412   -0.901851   -0.026751
C        1.707455    0.503695    0.013755
C        2.963104    1.095444    0.056736
C        4.103910    0.282588    0.067022
C        3.956426   -1.104502    0.032758
H        2.568024   -2.766704   -0.043708
H        3.071165    2.174717    0.085710
H        5.088657    0.738452    0.103404
H        4.836456   -1.743008    0.040958
O        0.320252   -1.456583   -0.085867
O        0.502985    1.234431    0.005685
C        0.566606    2.655691   -0.054566
H       -0.464161    3.007739   -0.090648
H        1.064394    3.056452    0.836080
H        1.102885    2.979553   -0.954044
Pd      -1.236623   -0.125101   -0.019083
C       -2.899354   -1.416515   -0.139501
H       -3.056901   -1.542589   -1.209423
H       -2.817101   -2.336409    0.431823
C       -3.319206   -0.219904    0.510026
H       -3.500547   -0.218487    1.582667
C       -3.138967    0.994172   -0.174561
H       -3.250369    1.043092   -1.255813
H       -3.251038    1.934315    0.358764

29
Pd-A-s_110, G=-971.356652 a.u.
C       -3.924657   -1.564293   -0.014968
C       -2.624160   -2.040942   -0.010527
C       -1.515711   -1.148450   -0.002564
C       -1.812011    0.247563   -0.001966
C       -3.139831    0.708839   -0.006129
C       -4.202550   -0.184963   -0.012534
H       -4.748600   -2.274936   -0.020336
H       -2.413889   -3.106470   -0.011877
H       -3.339439    1.779719   -0.005011
H       -5.227607    0.173367   -0.016290
O       -0.293770   -1.627791    0.004711
C       -0.481009    2.442490   -1.453517
H       -1.417697    3.010651   -1.430746
H        0.360943    3.142475   -1.459671
H       -0.450229    1.847945   -2.370536
C       -0.507165    2.472924    1.432092
H       -1.441919    3.042208    1.379816
H       -0.495020    1.898487    2.362348
H        0.335665    3.171804    1.439508
P       -0.353916    1.311747    0.002604
Pd       1.316294   -0.293391    0.009718
C        3.100034   -1.708100    0.205687
H        3.065883   -1.776009    1.291009
H        3.096861   -2.647702   -0.336832
C        3.469169   -0.523057   -0.431870
H        3.689692   -0.551325   -1.497979
C        3.203897    0.738036    0.178356
H        3.319077    0.848046    1.256045
H        3.379617    1.643546   -0.395596

23
Pd-A-s_111, G=-987.106109 a.u.
C        4.097485   -0.978094    0.015334
C        4.602411    0.313131    0.019707
C        3.853184    1.499687    0.012738
C        2.765504   -1.414999    0.004361
C        2.482865    1.674308    0.002621
C        1.549661   -0.721171   -0.001851
C        1.396197    0.743093    0.001197
H        4.835223   -1.778258    0.020468
H        5.684250    0.419680    0.027993
H        4.432594    2.421280    0.015255
H        2.648649   -2.496768    0.001191
H        2.124060    2.700760   -0.002206
O        0.228474    1.260286    0.001190
S        0.098288   -1.684755   -0.015677
Pd      -1.501828    0.053432   -0.006978
C       -3.381254   -0.950461   -0.152678
H       -3.516253   -1.069851   -1.226472
H       -3.519547   -1.853338    0.434997
C       -3.609848    0.316665    0.455568
H       -3.813633    0.367971    1.523386
C       -3.217126    1.476505   -0.226117
H       -3.250305    1.524285   -1.312312
H       -3.175802    2.428172    0.294726

25
Pd-A-s_112, G=-988.292850 a.u.
C        1.803018    0.422639    0.226130
C        1.539653   -0.927829   -0.133008
C        2.677138   -1.768981   -0.276196
C        3.960535   -1.289556   -0.064085
C        4.191369    0.046097    0.305476
C        3.101555    0.895857    0.456133
H        2.500655   -2.803832   -0.554635
H        4.803916   -1.966761   -0.180106
H        5.199801    0.407804    0.481318
H        3.247982    1.931177    0.756249
O        0.336726   -1.412443   -0.331811
S        0.398961    1.521939    0.412410
C        0.430076    2.459927   -1.174180
H       -0.447895    3.111091   -1.190661
H        1.337929    3.066878   -1.204634
H        0.407538    1.773715   -2.022046
Pd      -1.283253   -0.174290    0.040108
C       -2.939074   -1.533530   -0.379824
H       -3.044997   -1.385470   -1.452783
H       -2.828864   -2.562060   -0.051063
C       -3.366648   -0.543041    0.528961
H       -3.521630   -0.808842    1.572908
C       -3.222939    0.818766    0.174493
H       -3.377461    1.134556   -0.856054
H       -3.372617    1.585494    0.929048

25
Pd-A-s_113, G=-1050.051390 a.u.
C        4.106201    0.710403    0.423757
C        2.885920    1.354257    0.205279
C        1.737944    0.604169   -0.058037
C        1.846284   -0.791413   -0.088275
C        3.054935   -1.440442    0.129964
C        4.196499   -0.679375    0.386678
H        4.987558    1.309653    0.627951
H        2.839068    2.435544    0.247207
H        3.100105   -2.523805    0.097822
H        5.144874   -1.176984    0.558764
O        0.494145    1.176887   -0.290394
C        0.445805    2.599491   -0.549911
H       -0.569328    2.806431   -0.883418
H        0.664322    3.159945    0.363209
H        1.155721    2.854357   -1.340559
Cl       0.413888   -1.790846   -0.430113
Pd      -1.375932   -0.063922   -0.016708
C       -3.238398   -1.143395    0.047365
H       -3.525038   -1.126556   -1.003311
H       -3.200586   -2.122807    0.516694
C       -3.367156    0.016766    0.845657
H       -3.392907   -0.054795    1.930299
C       -3.097756    1.246961    0.210109
H       -3.370549    1.400634   -0.833084
H       -2.951290    2.143536    0.806547

25
Pd-A-s_114, G=-689.685350 a.u.
C        4.143543    0.380174    0.208302
C        2.976357    1.147689    0.125878
C        1.745206    0.510109   -0.024496
C        1.728799   -0.883553   -0.084272
C        2.866073   -1.660202   -0.004546
C        4.095908   -1.011425    0.144030
H        5.096074    0.886412    0.325316
H        3.039819    2.227664    0.180409
H        2.783769   -2.740456   -0.059075
H        5.006458   -1.597019    0.209775
O        0.520935    1.161915   -0.124100
F        0.499705   -1.511238   -0.231587
C        0.534132    2.604687   -0.212614
H       -0.499658    2.903662   -0.374881
H        0.908572    3.035069    0.720177
H        1.150409    2.917982   -1.059284
Pd      -1.322821   -0.123970   -0.024916
C       -3.097378   -1.344264   -0.199515
H       -3.269589   -1.293008   -1.273738
H       -3.022431   -2.341173    0.227269
C       -3.380766   -0.239363    0.629700
H       -3.511205   -0.362215    1.702037
C       -3.125257    1.035690    0.067616
H       -3.326349    1.223124   -0.986437
H       -3.090641    1.911158    0.711157

33
Pd-A-s_115, G=-1011.016911 a.u.
C        2.863656   -1.764564   -0.011292
C        1.711860   -0.974923   -0.006366
C        1.806952    0.430136   -0.001196
C        3.081070    1.017748   -0.000409
C        4.235371    0.238168   -0.005168
C        4.118020   -1.151042   -0.010685
H        2.805224   -2.845402   -0.014904
H        3.172387    2.100646    0.003476
H        5.212781    0.709142   -0.004728
H        5.007315   -1.773803   -0.014285
C        0.405703    2.551464   -1.465279
H       -0.455619    3.226459   -1.482464
H        1.322531    3.149259   -1.436386
H        0.399008    1.951203   -2.378956
C        0.319394   -2.972098   -0.024790
H       -0.747790   -3.182604   -0.030056
H        0.784009   -3.376377   -0.928493
H        0.779707   -3.400784    0.869818
C        0.425799    2.577584    1.448383
H        1.337479    3.181270    1.393231
H       -0.439780    3.247062    1.469093
H        0.439356    1.993936    2.372744
O        0.435195   -1.533125   -0.005584
P        0.287508    1.446153    0.002520
Pd      -1.387617   -0.171952    0.013608
C       -3.166884    0.951041    0.142630
H       -3.294350    1.101144    1.214584
H       -3.235344    1.854293   -0.456892
C       -3.567773   -0.295767   -0.442557
H       -3.810406   -0.334910   -1.502528
C       -3.323316   -1.473721    0.247026
H       -3.266464   -1.488219    1.334128
H       -3.432940   -2.433987   -0.248243

27
Pd-A-s_116, G=-1026.735454 a.u.
C        4.084953   -1.299790    0.011762
C        4.705634   -0.036992    0.048727
C        4.068174    1.185490    0.058340
C        2.739895   -1.613725   -0.015593
C        2.686925    1.468740    0.032321
C        1.558603   -0.814462   -0.015796
C        1.578750    0.634703   -0.001457
H        4.754623   -2.156178    0.005942
H        5.791737   -0.027623    0.070542
H        4.706425    2.064534    0.087940
H        2.524332   -2.678810   -0.038952
H        2.474765    2.530389    0.043252
O        0.328292    1.202141   -0.024773
C        0.169481    2.642971   -0.043448
H        0.580718    3.081607    0.869610
H        0.643783    3.065025   -0.933374
H       -0.904033    2.808908   -0.083037
S        0.098493   -1.722555   -0.042295
Pd      -1.589577   -0.072255   -0.012213
C       -3.352012   -1.232764   -0.102713
H       -3.498139   -1.379859   -1.171983
H       -3.348596   -2.138585    0.496945
C       -3.722274    0.007078    0.502346
H       -3.925805    0.051967    1.569776
C       -3.485220    1.178497   -0.216413
H       -3.519111    1.183391   -1.304217
H       -3.559806    2.144232    0.275796

25
Pd-A-s_117, G=-988.285718 a.u.
C        4.168237    0.641392    0.074773
C        2.943810    1.314215    0.043751
C        1.754586    0.586528    0.003441
C        1.747781   -0.822002   -0.010951
C        2.995360   -1.467549    0.022516
C        4.190529   -0.752136    0.064198
H        5.091191    1.212707    0.108725
H        2.934641    2.397815    0.054346
H        3.010398   -2.553635    0.013374
H        5.136435   -1.286172    0.089159
O        0.503399    1.216503   -0.026163
C        0.463704    2.644558   -0.061000
H       -0.590050    2.915026   -0.102820
H        0.920148    3.064742    0.842120
H        0.980229    3.022704   -0.950063
S        0.267267   -1.798261   -0.085504
Pd      -1.315976   -0.068720   -0.019145
C       -3.082846   -1.201114   -0.075894
H       -3.278491   -1.358652   -1.135468
H       -3.095609   -2.099969    0.533348
C       -3.422334    0.053223    0.528146
H       -3.590246    0.103604    1.601997
C       -3.213839    1.228430   -0.192741
H       -3.274823    1.237791   -1.278412
H       -3.282319    2.192031    0.304291

29
Pd-A-s_118, G=-1027.946710 a.u.
C        4.048380   -0.941491   -0.447160
C        2.844423   -1.526521   -0.043352
C        1.703225   -0.735242    0.085407
C        1.771515    0.642796   -0.189403
C        2.979923    1.209759   -0.604645
C        4.123563    0.420801   -0.728961
H        4.928538   -1.568896   -0.547687
H        2.812423   -2.590379    0.156445
H        3.016433    2.270403   -0.834630
H        5.058221    0.866864   -1.051903
O        0.472985   -1.249400    0.479018
C        0.413764   -2.624293    0.915959
H       -0.598895   -2.773914    1.285811
H        0.613369   -3.300040    0.079316
H        1.131649   -2.789023    1.723757
S        0.327655    1.704758   -0.050657
C        0.426093    2.254284    1.706580
H       -0.447702    2.883632    1.891506
H        0.427921    1.399706    2.384243
H        1.335887    2.844955    1.831638
Pd      -1.361549   -0.036045   -0.070632
C       -3.177517    1.010694   -0.457338
H       -3.520090    1.262605    0.545785
H       -3.114315    1.840404   -1.155664
C       -3.345587   -0.312162   -0.953414
H       -3.337167   -0.497315   -2.025169
C       -3.158462   -1.369723   -0.055103
H       -3.418226   -1.258679    0.996512
H       -3.059069   -2.386614   -0.423953

29
Pd-A-s_119, G=-1356.120955 a.u.
C       -4.304408    0.292341    0.002882
C       -3.110308    1.009929    0.005492
C       -1.863932    0.357451   -0.000774
C       -1.883282   -1.041675   -0.009760
C       -3.060029   -1.783783   -0.012957
C       -4.278293   -1.103378   -0.006326
H       -5.251994    0.821342    0.007863
H       -3.147098    2.095739    0.012234
H       -3.027447   -2.867854   -0.020231
H       -5.204041   -1.670138   -0.008382
P       -0.296929    1.319840    0.001143
C       -0.426851    2.449652    1.449692
H        0.449611    3.104685    1.472435
H       -1.328098    3.068492    1.395631
H       -0.449243    1.864590    2.373122
C       -0.414646    2.428013   -1.465183
H        0.456667    3.089877   -1.485763
H       -0.419781    1.829233   -2.379966
H       -1.322021    3.039423   -1.431422
Cl      -0.362007   -1.987991   -0.019798
Pd       1.456849   -0.236840    0.008945
C        3.428302   -1.429547    0.245541
H        3.375865   -1.455817    1.332676
H        3.560283   -2.382394   -0.257998
C        3.637797   -0.235379   -0.435170
H        3.883033   -0.257254   -1.494968
C        3.193333    0.987471    0.158201
H        3.289175    1.127388    1.234510
H        3.221976    1.899032   -0.431608

31
Pd-A-s_120, G=-1332.793461 a.u.
C       -4.098411   -1.624635   -0.003452
C       -2.750274   -1.890890   -0.006773
C       -1.601919   -1.022391   -0.005273
C       -4.774250   -0.377044    0.001747
C       -1.681271    0.420719   -0.000977
C       -4.204281    0.872080    0.004778
C       -2.822325    1.200824    0.003593
H       -4.741392   -2.501446   -0.005132
H       -2.491484   -2.946756   -0.010880
H       -5.860287   -0.423095    0.003271
H       -4.882237    1.721572    0.008138
C       -0.173016    2.491591    1.435437
H       -0.218541    1.913998    2.362932
H        0.730961    3.108242    1.459825
H       -1.044290    3.151718    1.376442
H       -2.650321    2.275350    0.006088
C       -0.163906    2.448334   -1.478810
H        0.735719    3.070811   -1.511777
H       -0.195036    1.843002   -2.388952
H       -1.041565    3.102011   -1.447426
S       -0.109229   -1.876051   -0.011711
P       -0.048994    1.344917   -0.004513
Pd       1.628858   -0.247846    0.008555
C        3.445275   -1.568737    0.203807
H        3.432178   -1.647106    1.289529
H        3.489804   -2.504591   -0.344050
C        3.806717   -0.367146   -0.423155
H        4.045814   -0.377409   -1.484977
C        3.519262    0.869104    0.203782
H        3.571656    0.954021    1.288184
H        3.664539    1.792775   -0.347928

29
Pd-A-s_121, G=-1294.349829 a.u.
C       -4.308568    0.205264    0.009460
C       -3.140454    0.960859    0.006648
C       -1.880709    0.340525   -0.000331
C       -1.774761   -1.068870   -0.004038
C       -2.970070   -1.818771   -0.002302
C       -4.210644   -1.192298    0.004689
H       -5.279228    0.692474    0.014765
H       -3.208930    2.047186    0.009335
H       -2.907836   -2.903178   -0.005727
H       -5.113678   -1.797986    0.006628
P       -0.327478    1.294534   -0.007806
C       -0.451937    2.461970    1.420053
H        0.419532    3.124304    1.428411
H       -1.362308    3.068887    1.366725
H       -0.462183    1.887751    2.350650
C       -0.445840    2.419842   -1.469681
H        0.423211    3.085063   -1.492060
H       -0.447938    1.818055   -2.382654
H       -1.359394    3.023742   -1.439105
S       -0.228235   -1.941394   -0.012714
Pd       1.413951   -0.224070    0.003763
C        3.260700   -1.485710    0.193304
H        3.261042   -1.591621    1.276005
H        3.335955   -2.405854   -0.376665
C        3.585082   -0.257121   -0.408623
H        3.813762   -0.245544   -1.473377
C        3.281221    0.968222    0.228666
H        3.329128    1.046792    1.313152
H        3.416945    1.897980   -0.315715

33
Pd-A-s_122, G=-1334.013519 a.u.
C        4.283232   -0.461841    0.067347
C        3.091626   -1.174644   -0.053510
C        1.849745   -0.522347    0.013785
C        1.833785    0.870407    0.208763
C        3.028711    1.584826    0.352602
C        4.251240    0.919221    0.271854
H        5.233356   -0.983920    0.011127
H        3.132746   -2.250359   -0.201740
H        3.004536    2.654968    0.536104
H        5.175710    1.477866    0.380665
P        0.274700   -1.461585   -0.121309
C        0.378374   -2.771662    1.170043
H       -0.505942   -3.412775    1.101789
H        1.273290   -3.389402    1.043743
H        0.399282   -2.311034    2.161467
C        0.386201   -2.384429   -1.712604
H       -0.492800   -3.027999   -1.816212
H        0.402156   -1.680734   -2.549208
H        1.286388   -3.006369   -1.751075
S        0.285169    1.803050    0.343988
C        0.291770    2.741953   -1.239446
H        0.298212    2.065034   -2.094647
H       -0.615812    3.349720   -1.244930
H        1.166335    3.395313   -1.260243
Pd      -1.438871    0.110311    0.099483
C       -3.363409    1.278961    0.496679
H       -3.312479    1.192795    1.580710
H       -3.504699    2.280045    0.101355
C       -3.631873    0.162699   -0.300170
H       -3.897050    0.309913   -1.345553
C       -3.226036   -1.128647    0.132676
H       -3.270639   -1.382783    1.190942
H       -3.307953   -1.966608   -0.552811

23
Pd-A-s_123, G=-1371.833261 a.u.
C        4.110357   -1.312735    0.002084
C        4.790694   -0.072254    0.007985
C        4.223390    1.181199    0.011230
C        2.758870   -1.577513   -0.001978
C        2.849276    1.515260    0.010966
C        1.601053   -0.725259    0.000091
C        1.729681    0.707426    0.008408
H        4.747373   -2.193618   -0.000174
H        5.876311   -0.120938    0.009552
H        4.900084    2.031033    0.014823
H        2.501717   -2.633462   -0.007411
H        2.647115    2.582892    0.014275
S        0.116924   -1.583823   -0.010155
Cl       0.230181    1.670591    0.015646
Pd      -1.654785    0.008103   -0.009337
C       -3.365853   -1.263815   -0.146726
H       -3.460028   -1.401431   -1.222896
H       -3.330586   -2.174982    0.443522
C       -3.801370   -0.050604    0.458221
H       -4.027331   -0.024469    1.521779
C       -3.596167    1.140038   -0.245001
H       -3.608088    1.155049   -1.333289
H       -3.709889    2.097861    0.254137

27
Pd-A-s_124, G=-1349.724521 a.u.
C        4.094998   -1.426590   -0.135779
C        4.753376   -0.217507    0.201266
C        4.167847    0.999352    0.456271
C        2.750483   -1.690031   -0.256051
C        2.787947    1.323617    0.438479
C        1.586451   -0.860130   -0.090913
C        1.666505    0.555308    0.179951
H        4.747583   -2.276942   -0.317532
H        5.837722   -0.264216    0.259425
H        4.831239    1.823965    0.702489
H        2.507202   -2.716698   -0.517656
H        2.582325    2.364311    0.680162
S        0.109019   -1.715808   -0.252578
S        0.119314    1.517362    0.284839
C        0.192327    2.442036   -1.308244
H        0.207639    1.754445   -2.154664
H       -0.709949    3.056789   -1.340839
H        1.071887    3.088956   -1.313355
Pd      -1.621913   -0.119733    0.061493
C       -3.384315   -1.385122   -0.183436
H       -3.499483   -1.343948   -1.265348
H       -3.355829   -2.378967    0.252785
C       -3.748672   -0.276873    0.616202
H       -3.913707   -0.416927    1.682466
C       -3.545159    1.019023    0.111087
H       -3.645478    1.215909   -0.955014
H       -3.637216    1.877656    0.769215

21
Pd-A-s_125, G=-1333.397432 a.u.
C        3.141242   -1.355991    0.026525
C        1.924674   -0.677523    0.006846
C        1.804770    0.718341   -0.005214
C        3.028652    1.427165    0.007618
C        4.256373    0.777261    0.027981
C        4.323269   -0.620314    0.037250
H        3.157279   -2.441214    0.034612
H        2.987296    2.512368    0.000422
H        5.170046    1.365377    0.037276
H        5.279897   -1.133315    0.053922
S        0.299020    1.646124   -0.044866
Cl       0.451492   -1.698508   -0.004827
Pd      -1.381617   -0.010743   -0.014242
C       -3.348658   -1.154727   -0.234633
H       -3.381959   -1.157689   -1.321596
H       -3.478727   -2.114677    0.255905
C       -3.505934    0.030695    0.485991
H       -3.700574   -0.011848    1.555563
C       -3.072951    1.259628   -0.102549
H       -3.213376    1.428538   -1.168791
H       -3.033798    2.156077    0.508837

25
Pd-A-s_126, G=-1311.284384 a.u.
C       -1.866890    0.513757   -0.210704
C       -1.782988   -0.862812    0.080201
C       -3.001160   -1.573316    0.152749
C       -4.222142   -0.945711   -0.063717
C       -4.281435    0.419414   -0.369553
C       -3.095837    1.143464   -0.448345
H       -2.967871   -2.635443    0.377598
H       -5.138124   -1.528061   -0.003190
H       -5.234208    0.907041   -0.552634
H       -3.114568    2.201296   -0.698812
S       -0.377139    1.521512   -0.305906
S       -0.271916   -1.745528    0.347274
C       -0.402602    2.318100    1.353538
H       -0.404690    1.556063    2.134169
H        0.495291    2.935835    1.432703
H       -1.292101    2.947840    1.430524
Pd       1.378534   -0.107529   -0.079089
C        3.280760    0.977313   -0.643758
H        3.237317    0.808008   -1.717286
H        3.447866    2.003189   -0.329226
C        3.550428   -0.079199    0.239301
H        3.834969    0.149294    1.265004
C        3.121997   -1.394744   -0.077952
H        3.128981   -1.739398   -1.110099
H        3.178663   -2.172664    0.676922

25
Pd-A-s_127, G=-1373.049242 a.u.
C        3.066739   -1.546344    0.079984
C        1.885681   -0.813794    0.132829
C        1.842843    0.547392   -0.191724
C        3.032429    1.168945   -0.597190
C        4.226275    0.450137   -0.652140
C        4.242532   -0.902694   -0.312377
H        3.068119   -2.600619    0.335015
H        3.012539    2.218487   -0.874840
H        5.137868    0.946435   -0.968635
H        5.166910   -1.469570   -0.359270
S        0.350403    1.554156   -0.139183
C        0.417845    2.209660    1.582832
H        1.320563    2.815075    1.686521
H       -0.464159    2.841216    1.712049
H        0.411446    1.397979    2.311339
Cl       0.417297   -1.695328    0.628471
Pd      -1.431235   -0.107302   -0.068655
C       -3.239572   -1.390388   -0.322909
H       -3.051123   -1.686801   -1.353569
H       -3.405776   -2.194714    0.387813
C       -3.631583   -0.080950   -0.012316
H       -4.059994    0.143271    0.962027
C       -3.134124    0.968348   -0.828419
H       -3.005553    0.816920   -1.899358
H       -3.248917    2.000398   -0.509420

27
Pd-A-s_128, G=-641.987930 a.u.
C       -3.137173    1.037087    0.035541
C       -0.884850    2.158502    0.024512
C       -3.480939   -0.271306    0.018389
C       -1.216094   -0.218144   -0.005016
H       -4.451806   -0.742729    0.020561
N       -2.295854   -1.015811   -0.007369
N       -1.742402    1.058415    0.020209
C       -2.268788   -2.479097   -0.033473
H       -2.739220   -2.873840    0.870802
H       -2.804788   -2.841389   -0.914362
H       -1.230567   -2.801142   -0.078894
H       -1.354631    3.142056    0.048450
H       -3.739979    1.932019    0.055509
N        0.372364    1.951831    0.001018
C        1.296858    3.081656    0.006589
H        1.942766    3.005572    0.885933
H        1.927426    3.027031   -0.885368
H        0.773685    4.044909    0.022839
Pd       0.857475   -0.190947   -0.014858
C        3.098327   -0.334416   -0.231080
H        3.114297   -0.311554   -1.319769
H        3.749443    0.372967    0.273315
C        2.616017   -1.452818    0.452320
H        2.825608   -1.559502    1.514874
C        1.568485   -2.219380   -0.129925
H        1.562342   -2.395859   -1.205032
H        1.091741   -2.988530    0.470469

23
Pd-A-s_129, G=-622.575030 a.u.
C        3.211814   -0.758347    0.042694
C        1.155846   -2.214245    0.032192
C        3.341623    0.584653    0.018805
C        1.106891    0.188035   -0.007990
H        4.224966    1.205275    0.019891
N        2.049791    1.136337   -0.013178
N        1.831942   -1.000330    0.025192
C        1.800002    2.579697   -0.046098
H        2.193827    3.042139    0.862574
H        2.287208    3.015169   -0.921991
H        0.725564    2.740114   -0.106522
O       -0.064783   -2.254907    0.005696
H        1.781290   -3.113525    0.062533
H        3.947261   -1.548066    0.068021
Pd      -0.941858   -0.140283   -0.016896
C       -3.184549   -0.402642   -0.253854
H       -3.162553   -0.409370   -1.342719
H       -3.677107   -1.243692    0.224553
C       -2.907268    0.756481    0.464148
H       -3.138600    0.801222    1.526235
C       -1.996376    1.702634   -0.099668
H       -2.032791    1.911989   -1.168497
H       -1.645367    2.521364    0.522079

23
Pd-A-s_130, G=-945.543267 a.u.
C        3.277733   -0.571192    0.057105
C        1.334462   -2.119083    0.037550
C        3.355529    0.773569    0.026951
C        1.132844    0.292699   -0.007987
H        4.213146    1.429208    0.028913
N        2.042066    1.273472   -0.014009
N        1.906777   -0.873531    0.033832
C        1.748935    2.707711   -0.058795
H        2.127694    3.187938    0.847232
H        2.226772    3.149791   -0.936699
H        0.671195    2.834957   -0.123281
H        2.037069   -2.949618    0.074573
H        4.042147   -1.332257    0.090436
S       -0.289273   -2.368915   -0.010092
Pd      -0.925163    0.006262   -0.022363
C       -3.151261   -0.140964   -0.216720
H       -3.177976   -0.155363   -1.305640
H       -3.684934   -0.941976    0.285402
C       -2.832286    1.033812    0.475368
H       -3.043793    1.098308    1.540886
C       -1.927367    1.955468   -0.106844
H       -1.935404    2.118352   -1.183896
H       -1.563493    2.783546    0.493701

26
Pd-A-s_131, G=-624.773583 a.u.
C        1.864204    0.726103    0.011539
C        3.256293    0.789448    0.024303
C        3.987653   -0.401278    0.018172
C        3.299467   -1.610505   -0.000187
C        1.900857   -1.594345   -0.010668
N        1.196587   -0.457360   -0.005093
H        5.072709   -0.379543    0.027324
H        3.755311    1.753217    0.038600
H        3.824366   -2.559628   -0.006396
H        1.330796   -2.516374   -0.023865
C        1.032286    1.935086    0.015487
H        1.531692    2.907344    0.029739
N       -0.245921    1.841998    0.003339
C       -1.068544    3.046906    0.007799
H       -1.710209    3.040600   -0.878470
H       -1.712850    3.031623    0.892114
H       -0.461305    3.959199    0.013615
Pd      -0.958285   -0.191079   -0.013415
C       -1.869713   -2.164442   -0.189066
H       -1.882717   -2.268939   -1.273160
H       -1.434251   -2.992983    0.362506
C       -2.784847   -1.306422    0.454696
H       -2.980901   -1.424628    1.518263
C       -3.122382   -0.097679   -0.191087
H       -3.224237   -0.064163   -1.275052
H       -3.653613    0.674218    0.358213

24
Pd-A-s_132, G=-586.267286 a.u.
C       -2.083069    0.483098    0.011176
C       -3.439067    0.101674    0.022343
C       -3.451238   -1.297436    0.011116
C       -2.104090   -1.712177   -0.006949
N       -1.282541   -0.646922   -0.007168
H       -4.293304    0.767360    0.037350
H       -4.318171   -1.945667    0.013801
H       -1.711343   -2.721442   -0.019397
C       -1.423316    1.734021    0.016421
H       -2.004967    2.660712    0.030869
N       -0.118016    1.785927    0.004069
C        0.566825    3.063833    0.008534
H       -0.141856    3.904272    0.020331
H        1.215763    3.144534    0.889305
H        1.202676    3.158247   -0.880254
Pd       0.752393   -0.166941   -0.010018
C        2.915928    0.118131   -0.197170
H        3.022264    0.163153   -1.279637
H        3.403132    0.915328    0.356799
C        2.653553   -1.111526    0.443049
H        2.846926   -1.206437    1.510144
C        1.811211   -2.053770   -0.191082
H        1.841476   -2.178540   -1.272034
H        1.450826   -2.910363    0.370593

22
Pd-A-s_133, G=-605.352681 a.u.
C       -1.870459    0.772729    0.015607
C       -3.262140    0.733143    0.028780
C       -3.899339   -0.512399    0.015801
C       -3.114126   -1.659591   -0.009670
C       -1.716865   -1.536037   -0.020379
N       -1.103559   -0.350472   -0.007824
H       -4.982469   -0.578796    0.025044
H       -3.832016    1.657198    0.048380
H       -3.561381   -2.647875   -0.021284
H       -1.080047   -2.413388   -0.039263
C       -1.130212    2.047222    0.025589
H       -1.705582    2.983715    0.047762
O        0.099247    2.089621    0.010170
Pd       1.041389    0.079726   -0.012584
C        3.180669    0.442258   -0.220277
H        3.246090    0.466608   -1.307202
H        3.586496    1.303779    0.302224
C        2.992972   -0.773354    0.461658
H        3.210039   -0.843591    1.525098
C        2.171259   -1.743690   -0.163099
H        2.210864   -1.881287   -1.243054
H        1.824488   -2.599131    0.410496

24
Pd-A-s_134, G=-606.504930 a.u.
C        1.437451    1.711758    0.009791
H        2.016074    2.638487    0.017453
N        0.147290    1.733805   -0.003220
C       -0.547991    3.018950   -0.009746
H       -1.184389    3.080639   -0.897791
H       -1.188093    3.086912    0.875346
H        0.153946    3.860496   -0.010931
C        2.178018    0.485189    0.013912
C        3.510218    0.166571    0.033917
O        1.433535   -0.684146   -0.007834
C        3.598085   -1.258088    0.024878
H        4.332455    0.868840    0.053897
C        2.321184   -1.729405   -0.000464
H        4.498792   -1.855046    0.035321
H        1.886484   -2.716689   -0.015854
Pd      -0.836437   -0.172992   -0.013785
C       -2.042489   -2.022863   -0.245059
H       -2.070825   -2.050094   -1.333228
H       -1.705664   -2.928874    0.250814
C       -2.771642   -1.063443    0.467860
H       -2.960249   -1.193699    1.530991
C       -2.920833    0.217437   -0.134840
H       -3.084474    0.298360   -1.208911
H       -3.289270    1.048204    0.460732

26
Pd-A-s_135, G=-911.371030 a.u.
C        1.962793    0.675897    0.017737
C        3.363221    0.649465    0.035423
C        4.034641   -0.572141    0.023338
C        3.289162   -1.747025   -0.005998
C        1.896241   -1.654056   -0.019443
N        1.240312   -0.485251   -0.008239
H        5.119680   -0.601497    0.036418
H        3.912756    1.584609    0.058154
H        3.762691   -2.722479   -0.017755
H        1.284231   -2.547846   -0.039619
C        1.235874    1.939923    0.025720
H        1.819687    2.856449    0.051597
C       -1.140175    3.610839    0.011913
H       -1.759392    3.761324   -0.878209
H       -1.773976    3.735727    0.895784
H       -0.340622    4.356319    0.029330
P       -0.437720    1.912213   -0.006997
Pd      -0.964964   -0.365914   -0.021453
C       -1.702855   -2.489465   -0.179006
H       -1.679163   -2.554758   -1.265821
H       -1.194376   -3.281016    0.363583
C       -2.665156   -1.704478    0.468883
H       -2.839271   -1.839768    1.534349
C       -3.119287   -0.523192   -0.170337
H       -3.240651   -0.501251   -1.252712
H       -3.726369    0.185183    0.385011

22
Pd-A-s_136, G=-928.326007 a.u.
C        1.938294    0.666824   -0.016123
C        3.333351    0.549462   -0.032368
C        3.915225   -0.720570   -0.020586
C        3.080060   -1.830857    0.006205
C        1.689840   -1.639237    0.018406
N        1.125350   -0.430144    0.007934
H        4.994527   -0.832856   -0.031858
H        3.947708    1.443772   -0.053368
H        3.478992   -2.839518    0.017358
H        1.015949   -2.487795    0.036735
C        1.315000    1.977807   -0.024438
H        1.984249    2.837463   -0.047658
S       -0.305256    2.255796   -0.003341
Pd      -1.028593   -0.051885    0.018308
C       -3.179076    0.136859    0.182141
H       -3.284174    0.174986    1.265835
H       -3.660465    0.940526   -0.367344
C       -2.911111   -1.092360   -0.465039
H       -3.108582   -1.196165   -1.529849
C       -2.064959   -2.010357    0.179886
H       -2.067583   -2.095935    1.265633
H       -1.678429   -2.864915   -0.368250

20
Pd-A-s_137, G=-566.865310 a.u.
C       -2.060257   -0.587369   -0.016295
C       -3.405417   -0.146204   -0.022716
C       -3.358505    1.244157   -0.001499
C       -1.987537    1.603622    0.017137
N       -1.211102    0.515097    0.008256
H       -4.285688   -0.776575   -0.039798
H       -4.195634    1.930299    0.001652
H       -1.558354    2.598161    0.034868
C       -1.457677   -1.855339   -0.028306
H       -2.084574   -2.757532   -0.050159
O       -0.201017   -2.016198   -0.015167
Pd       0.794083   -0.078256    0.009379
C        2.917535   -0.574198    0.224933
H        2.988043   -0.609767    1.310433
H        3.300999   -1.441288   -0.304274
C        2.778220    0.652932   -0.446825
H        2.989295    0.707896   -1.513003
C        2.009297    1.677550    0.167401
H        2.065438    1.832035    1.243810
H        1.724560    2.549546   -0.414380

20
Pd-A-s_138, G=-889.849329 a.u.
C        2.150302    0.387293   -0.011157
C        3.456035   -0.196533   -0.018449
C        3.275865   -1.565540   -0.008735
C        1.865443   -1.784302    0.003919
N        1.197137   -0.634437    0.002574
H        4.390884    0.349296   -0.029752
H        4.037348   -2.334468   -0.009615
H        1.344021   -2.733865    0.012554
C        1.745809    1.709699   -0.016365
H        2.504869    2.490514   -0.028733
S        0.118290    2.200669   -0.006017
Pd      -0.821189   -0.034263    0.008615
C       -2.940300    0.383825    0.190015
H       -3.050107    0.446786    1.271313
H       -3.358297    1.213448   -0.372112
C       -2.782979   -0.874295   -0.439679
H       -2.982389   -0.961970   -1.506190
C       -2.034849   -1.879945    0.201751
H       -2.049109   -1.974045    1.285751
H       -1.747078   -2.770471   -0.349052

20
Pd-A-s_139, G=-587.087511 a.u.
C       -2.187631    0.603242    0.012444
C       -3.516215    0.246933    0.030289
C       -3.564542   -1.173200    0.019740
C       -2.268631   -1.606225   -0.004311
O       -1.410429   -0.547600   -0.009168
H       -4.356152    0.928699    0.049231
H       -4.446253   -1.798046    0.028217
H       -1.812777   -2.584769   -0.020121
C       -1.476134    1.842738    0.010815
H       -2.067512    2.767292    0.023009
O       -0.234499    1.915220   -0.004147
Pd       0.901249    0.050782   -0.011284
C        2.934283    0.666789   -0.175667
H        3.056566    0.733856   -1.256050
H        3.184551    1.561853    0.387556
C        2.918846   -0.597036    0.469586
H        3.130968   -0.678110    1.533002
C        2.272629   -1.640901   -0.216669
H        2.318270   -1.702882   -1.303083
H        2.018658   -2.558881    0.306482

20
Pd-A-s_140, G=-910.065150 a.u.
C        2.116529   -1.799961    0.002219
C        3.452551   -1.502490    0.025150
C        3.547144   -0.090377    0.032374
C        2.256097    0.411568    0.013598
O        1.370047   -0.661842   -0.005404
H        1.564136   -2.727470   -0.010855
H        4.264813   -2.215309    0.035093
H        4.450889    0.504075    0.050252
C        1.732009    1.716176    0.010927
H        2.466636    2.520884    0.021442
S        0.123130    2.142815   -0.006361
Pd      -0.909477   -0.044798   -0.016092
C       -2.252037   -1.860795   -0.243646
H       -2.258914   -1.869691   -1.332347
H       -1.981493   -2.790884    0.248033
C       -2.899495   -0.850948    0.469626
H       -3.094724   -0.969305    1.532998
C       -2.968579    0.441744   -0.130473
H       -3.126372    0.535790   -1.204400
H       -3.284782    1.292829    0.466369

31
Pd-A-s_141, G=-757.078635 a.u.
C        2.726376    0.832848    0.009887
C        1.375179   -1.267120    0.004755
C        2.578785   -1.979380    0.009090
C        3.817994   -1.294396    0.016983
C        3.929837    0.081337    0.017488
C        2.349516    2.162941    0.003131
C        0.424177    0.955135   -0.002690
H        2.556444   -3.061445    0.006260
H        4.726613   -1.892025    0.022120
H        4.888570    0.585798    0.022885
H        2.942326    3.063504    0.003061
N        0.958889    2.196855   -0.006132
N        1.513055    0.130194    0.005666
C        0.186639    3.429147   -0.016160
H        0.409789    4.021734    0.876907
H        0.428894    4.018341   -0.906383
H       -0.870579    3.169009   -0.028049
N        0.104447   -1.673934   -0.000792
C       -0.130569   -3.105177   -0.007204
H       -1.204692   -3.295577    0.002291
H        0.291718   -3.590785   -0.902353
H        0.309819   -3.599346    0.874465
Pd      -1.323783   -0.109533   -0.006382
C       -3.319608   -1.126832   -0.210351
H       -3.356435   -1.188483   -1.296042
H       -3.520067   -2.048739    0.327032
C       -3.459533    0.104334    0.442819
H       -3.673177    0.110342    1.510564
C       -2.979423    1.295580   -0.165616
H       -3.080187    1.431940   -1.241192
H       -2.985976    2.211930    0.418028

35
Pd-A-s_142, G=-796.753057 a.u.
C       -2.713017    0.989257   -0.016391
C       -1.491928   -1.138954   -0.009981
C       -2.676725   -1.804828   -0.030739
C       -3.921360   -1.086412   -0.047482
C       -3.946677    0.279022   -0.039141
C       -2.311435    2.304517    0.005683
C       -0.410262    1.057931    0.021124
H       -2.686054   -2.888869   -0.034556
H       -4.847657   -1.650189   -0.065778
H       -4.878248    0.833682   -0.049651
H       -2.890151    3.214634    0.009103
N       -0.928730    2.308271    0.031337
N       -1.513812    0.247471   -0.005044
C       -0.134695    3.537550    0.033962
H       -0.116643    3.974785   -0.968273
H       -0.574953    4.249632    0.735185
H        0.878084    3.295711    0.349379
N       -0.160849   -1.718796    0.011689
C        0.035312   -2.541560    1.242816
H       -0.653221   -3.395289    1.263629
H        1.061663   -2.912312    1.253642
H       -0.132806   -1.919789    2.124047
C        0.074153   -2.546452   -1.209330
H        1.100607   -2.916337   -1.185720
H       -0.612960   -3.400824   -1.248232
H       -0.065630   -1.928203   -2.097795
Pd       1.345069    0.002095    0.014824
C        3.397899   -0.972421    0.235633
H        3.408454   -0.974276    1.324325
H        3.633754   -1.915236   -0.249192
C        3.491185    0.221716   -0.475966
H        3.713554    0.192540   -1.540911
C        2.949885    1.414343    0.090806
H        3.064649    1.600279    1.158132
H        2.894096    2.302810   -0.531065

27
Pd-A-s_143, G=-737.687912 a.u.
C        2.713520    0.646687    0.008918
C        1.330193   -1.441779    0.005298
C        2.515523   -2.167627    0.012586
C        3.768182   -1.501474    0.020422
C        3.901990   -0.128622    0.018323
C        2.352565    1.981661    0.000501
C        0.411642    0.797495   -0.005760
H        2.455215   -3.249080    0.012678
H        4.667373   -2.112864    0.027691
H        4.870246    0.357706    0.023332
H        2.954699    2.876088   -0.000968
N        0.962047    2.031059   -0.010072
N        1.491415   -0.042979    0.004299
C        0.201494    3.271396   -0.019752
H        0.424303    3.857814    0.877264
H        0.455065    3.861358   -0.906081
H       -0.858527    3.022020   -0.039382
O        0.118475   -1.866727   -0.001021
Pd      -1.327948   -0.276139   -0.007850
C       -3.298037   -1.368278   -0.242577
H       -3.297112   -1.397026   -1.330091
H       -3.444682   -2.317168    0.263304
C       -3.468833   -0.168000    0.446727
H       -3.686238   -0.197886    1.513036
C       -3.000213    1.052614   -0.130170
H       -3.125477    1.222931   -1.198807
H       -3.019463    1.951304    0.480586

35
Pd-A-s_144, G=-1083.400239 a.u.
C       -2.707874    1.250943   -0.021367
C       -1.672683   -0.976916   -0.013064
C       -2.916841   -1.532326   -0.040460
C       -4.096899   -0.713575   -0.061813
C       -3.997881    0.648906   -0.051214
C       -2.206565    2.530946    0.006502
C       -0.406726    1.136836    0.028234
H       -3.020878   -2.612439   -0.046557
H       -5.070014   -1.191943   -0.085815
H       -4.876272    1.284914   -0.065128
H       -2.713154    3.483112    0.009800
N       -0.830414    2.426203    0.039919
N       -1.574338    0.414666   -0.005613
C        0.053616    3.592726    0.040767
H        0.324062    3.862978   -0.983914
H       -0.465238    4.428606    0.512816
H        0.951329    3.356098    0.608430
C       -0.087027   -2.920335    1.479365
H       -0.922385   -3.624154    1.407528
H        0.848922   -3.485414    1.531528
H       -0.188089   -2.331248    2.394824
C       -0.034281   -2.929539   -1.432553
H        0.902184   -3.495947   -1.445722
H       -0.872797   -3.631924   -1.388648
H       -0.099118   -2.345173   -2.354272
P       -0.025324   -1.796178    0.020328
Pd       1.388527    0.081780    0.016794
C        3.417584   -0.824529    0.180522
H        3.481538   -0.871110    1.266657
H        3.664759   -1.740913   -0.346119
C        3.534798    0.411507   -0.483241
H        3.742885    0.415743   -1.551823
C        3.046278    1.588619    0.116159
H        3.091548    1.710266    1.197362
H        3.008594    2.503687   -0.465579

27
Pd-A-s_145, G=-1060.674619 a.u.
C        2.717493    0.873623    0.007099
C        1.584555   -1.327251    0.004523
C        2.828907   -1.918126    0.008150
C        4.018141   -1.135905    0.013726
C        3.985962    0.236676    0.012973
C        2.247020    2.168400    0.000491
C        0.410209    0.819802   -0.000292
H        2.887073   -3.000236    0.006628
H        4.975758   -1.649115    0.018008
H        4.888317    0.837470    0.016308
H        2.774645    3.108860   -0.001810
N        0.863611    2.097713   -0.005657
N        1.560591    0.069204    0.005276
C        0.010406    3.277180   -0.014837
H        0.198338    3.882546    0.877447
H        0.212486    3.878113   -0.906922
H       -1.025761    2.945688   -0.023205
S        0.043421   -2.137370   -0.000545
Pd      -1.368589   -0.201946   -0.002782
C       -3.346541   -1.207885   -0.223040
H       -3.380213   -1.267031   -1.308815
H       -3.532040   -2.134919    0.309854
C       -3.512961    0.021989    0.433870
H       -3.729761    0.019454    1.500973
C       -3.066992    1.225232   -0.163960
H       -3.134092    1.355902   -1.242384
H       -3.101017    2.139877    0.421085

31
Pd-A-s_146, G=-1100.329374 a.u.
C        2.687843    1.083723    0.000965
C        1.652424   -1.120573    0.231465
C        2.886777   -1.676433    0.374441
C        4.067601   -0.862889    0.311621
C        3.973686    0.487641    0.127106
C        2.193671    2.354360   -0.178321
C        0.386344    0.975988   -0.072070
H        2.972903   -2.744773    0.539457
H        5.037109   -1.336574    0.419493
H        4.853681    1.119725    0.080860
H        2.707213    3.297664   -0.277097
N        0.818405    2.253260   -0.221268
N        1.545953    0.255256    0.056197
C       -0.062818    3.413920   -0.364957
H       -0.398405    3.755590    0.617894
H        0.487582    4.215469   -0.859748
H       -0.922024    3.136803   -0.973879
S        0.105051   -2.016216    0.293893
C        0.111107   -2.864283   -1.344487
H        0.937603   -3.576391   -1.372972
H       -0.836842   -3.403472   -1.409616
H        0.189804   -2.141120   -2.156766
Pd      -1.391135   -0.070800    0.077417
C       -3.453304   -1.007301    0.027293
H       -3.516914   -1.121974   -1.053612
H       -3.670510   -1.891040    0.619221
C       -3.511962    0.259958    0.613045
H       -3.688081    0.344204    1.683604
C       -2.992660    1.378190   -0.094752
H       -3.123024    1.440231   -1.174421
H       -2.901434    2.328508    0.421507

26
Pd-A-s_147, G=-1105.199041 a.u.
C        4.025202   -1.365385    0.027618
C        2.701084   -1.808048    0.018626
C        1.537531   -1.039455    0.006263
C        4.541720   -0.064390    0.023427
C        1.386843    0.347069   -0.001623
C        3.847655    1.142522    0.008608
C        2.465207    1.351265   -0.003453
H        4.765517   -2.161393    0.038445
H        2.558036   -2.884243    0.021941
H        5.625456    0.011205    0.031648
H        4.454835    2.045263    0.006128
C        0.446757    2.326643   -0.025481
H       -0.370945    3.034712   -0.037378
C        1.804795    2.598192   -0.019239
H        2.272968    3.572869   -0.024761
N        0.187698    0.985395   -0.013895
Cl       0.033928   -1.990540   -0.001880
Pd      -1.653517   -0.063131   -0.011808
C       -3.660321   -0.961048   -0.242078
H       -3.710146   -0.963804   -1.329703
H       -3.859352   -1.908641    0.250286
C       -3.758212    0.238485    0.477407
H       -3.979023    0.223871    1.542178
C       -3.207464    1.403415   -0.121662
H       -3.298423    1.561040   -1.195424
H       -3.072598    2.298985    0.478547

26
Pd-A-s_148, G=-1105.234262 a.u.
C        2.633785   -2.056246    0.023711
C        1.499071   -1.279690    0.006457
C        1.545731    0.138391    0.000784
C        2.844876    0.744189    0.010184
C        4.008493   -0.067781    0.029256
C        3.905578   -1.439089    0.036658
H        2.551835   -3.138040    0.026764
C        2.915139    2.159308   -0.001393
H        4.981028    0.414961    0.037237
H        4.794203   -2.061227    0.051104
C        1.758063    2.902208   -0.022122
C        0.522058    2.229931   -0.027843
H        3.888966    2.640712    0.005594
H        1.775177    3.986221   -0.032473
H       -0.402116    2.795220   -0.042051
N        0.403444    0.904447   -0.015298
Cl      -0.069750   -2.104982   -0.014151
Pd      -1.533286   -0.063772   -0.013025
C       -3.575877   -0.850452   -0.223049
H       -3.638979   -0.862855   -1.310049
H       -3.812377   -1.782748    0.281842
C       -3.617576    0.362361    0.484270
H       -3.833939    0.369477    1.550044
C       -3.017487    1.490544   -0.129452
H       -3.098379    1.636304   -1.205801
H       -2.843733    2.387003    0.459841

26
Pd-A-s_149, G=-744.836492 a.u.
C        3.880743   -1.589128    0.037681
C        2.536317   -1.960133    0.024918
C        1.436771   -1.113417    0.006815
C        4.464093   -0.312879    0.031166
C        1.360434    0.273569   -0.003405
C        3.843890    0.933863    0.010100
C        2.473497    1.223928   -0.006266
H        4.581142   -2.420101    0.053311
H        2.302670   -3.020788    0.029212
H        5.550313   -0.298507    0.042643
H        4.505343    1.797622    0.006196
C        0.490099    2.277347   -0.037030
H       -0.298976    3.017540   -0.053350
C        1.860208    2.495717   -0.028167
H        2.363178    3.452852   -0.035850
N        0.180436    0.947485   -0.021038
F        0.221761   -1.748438   -0.004832
Pd      -1.630042   -0.144963   -0.015838
C       -3.573972   -1.185160   -0.285241
H       -3.619474   -1.139105   -1.372015
H       -3.689776   -2.168912    0.161143
C       -3.742585   -0.035199    0.491881
H       -3.956077   -0.111486    1.555331
C       -3.269716    1.191802   -0.062407
H       -3.397725    1.395457   -1.124726
H       -3.176278    2.065420    0.577115

26
Pd-A-s_150, G=-744.869203 a.u.
C        2.414178   -2.229183    0.022495
C        1.357291   -1.362259    0.004831
C        1.500375    0.041958   -0.000560
C        2.831349    0.562711    0.009806
C        3.932003   -0.334413    0.029273
C        3.726761   -1.696355    0.036295
H        2.236948   -3.299324    0.024770
C        2.973730    1.973058   -0.001109
H        4.938682    0.071947    0.037927
H        4.570323   -2.378253    0.051063
C        1.854134    2.774370   -0.022442
C        0.579343    2.174063   -0.029712
H        3.969439    2.407361    0.006872
H        1.930947    3.855869   -0.032310
H       -0.314399    2.787751   -0.044574
N        0.395280    0.857698   -0.017477
F        0.074802   -1.864543   -0.012697
Pd      -1.510624   -0.146305   -0.013644
C       -3.503742   -1.069065   -0.259941
H       -3.548750   -1.051429   -1.347765
H       -3.671767   -2.032408    0.213564
C       -3.614855    0.111256    0.484831
H       -3.836435    0.075287    1.548812
C       -3.069467    1.291007   -0.098078
H       -3.177632    1.471407   -1.166981
H       -2.935442    2.175955    0.518745

28
Pd-A-s_151, G=-700.922612 a.u.
C       -2.667942    1.804871   -0.022623
C       -1.395483    1.075757   -0.000487
C       -3.840077    1.114171   -0.036525
C       -1.516076   -0.373606    0.004216
C       -2.769673   -1.082735   -0.011956
C       -3.917285   -0.345093   -0.031588
C       -2.390116   -2.487868   -0.002433
H       -3.053738   -3.341279   -0.008800
C       -1.026546   -2.507770    0.016527
H       -4.776560    1.663129   -0.052563
H       -4.899645   -0.809683   -0.044196
H       -0.356767   -3.355730    0.028672
N       -0.492350   -1.196373    0.020645
H       -2.679424    2.887626   -0.028028
C        0.137966    2.955986    0.008938
H        0.765610    3.172057    0.880381
H        0.734081    3.173155   -0.884511
H       -0.737400    3.609161    0.024511
N       -0.177284    1.538109    0.013995
Pd       1.334238   -0.069156    0.022550
C        2.965257   -1.494087    0.154295
H        3.032440   -1.597138    1.236742
H        2.881144   -2.420779   -0.405609
C        3.453476   -0.332540   -0.483472
H        3.666658   -0.351085   -1.550160
C        3.285038    0.901427    0.176196
H        3.368006    0.960371    1.260862
H        3.456875    1.828135   -0.363619

30
Pd-A-s_152, G=-739.850044 a.u.
C       -3.719619    1.528667    0.018119
C       -2.380747    1.848421    0.007443
C       -1.223419    0.991572   -0.000640
C       -4.402099    0.282228    0.022330
C       -1.348191   -0.443804   -0.001204
C       -3.852893   -0.978774    0.016194
C       -2.482055   -1.319360    0.004371
H       -4.381659    2.394138    0.024174
H       -5.487664    0.344457    0.031259
H       -4.547609   -1.817811    0.021001
C       -0.563558   -2.502671   -0.011057
H        0.196635   -3.272806   -0.017927
C       -1.938540   -2.638404   -0.002113
H       -2.503590   -3.561654   -0.000611
N       -0.209628   -1.180690   -0.009768
N        0.024302    1.460884   -0.009011
C        0.269446    2.894416   -0.015518
H       -0.160585    3.386753   -0.901275
H       -0.140865    3.390912    0.877362
H        1.345314    3.069180   -0.028707
H       -2.168392    2.911960    0.006238
Pd       1.522204   -0.031896   -0.009045
C        3.441887    0.994312   -0.172822
H        3.547093    1.085789   -1.252525
H        3.609703    1.906025    0.393739
C        3.629242   -0.255268    0.458603
H        3.832622   -0.285686    1.527583
C        3.188945   -1.428162   -0.193126
H        3.271518   -1.521214   -1.274397
H        3.152996   -2.363205    0.358116

30
Pd-A-s_153, G=-739.868773 a.u.
C       -2.266529    2.140807    0.017998
C       -1.174889    1.245852   -0.003743
C       -1.505045   -0.163784   -0.001907
C       -2.860672   -0.619077    0.014047
C       -3.911563    0.328875    0.032546
C       -3.591713    1.675940    0.034821
H       -2.084738    3.209169    0.020814
C       -3.063083   -2.022118    0.013816
H       -4.942896   -0.010226    0.047932
H       -4.393508    2.411174    0.050880
C       -1.987411   -2.884602   -0.001761
C       -0.684974   -2.352398   -0.017885
H       -4.080096   -2.407127    0.026718
H       -2.125068   -3.961262   -0.001865
H        0.187433   -2.996142   -0.031862
N       -0.459978   -1.041380   -0.017438
N        0.133371    1.577044   -0.031967
C        0.479736    2.982431   -0.038039
H        0.113753    3.506862    0.861631
H        1.564787    3.092579   -0.070823
H        0.062585    3.509029   -0.913342
Pd       1.420637   -0.045167   -0.013960
C        3.406153    0.792405   -0.117373
H        3.557780    0.907622   -1.189401
H        3.627127    1.670361    0.482741
C        3.488556   -0.491473    0.478793
H        3.669334   -0.571272    1.549205
C        2.979914   -1.602935   -0.218213
H        3.061517   -1.660188   -1.301881
H        2.868065   -2.552096    0.298659

34
Pd-A-s_154, G=-779.511132 a.u.
C        3.824354    1.387369   -0.020585
C        2.466878    1.714151   -0.013057
C        1.345213    0.875922   -0.004181
C        4.458473    0.138472   -0.019051
C        1.368010   -0.520315   -0.000149
C        3.876465   -1.125572   -0.009641
C        2.515330   -1.443985   -0.000791
H        4.494928    2.243393   -0.028167
H        2.261123    2.780173   -0.015099
H        5.544717    0.162896   -0.025605
H        4.559374   -1.972590   -0.009463
N        0.221174   -1.249296    0.007611
C        0.569928   -2.564498    0.013919
H       -0.194930   -3.330010    0.021029
N        0.003953    1.494719    0.001583
C       -0.188881    2.328478    1.225074
H       -0.037690    1.709727    2.111732
H        0.504203    3.178445    1.254165
H       -1.210919    2.710981    1.224260
C       -0.204572    2.316098   -1.227813
H       -0.067458    1.687657   -2.109761
H       -1.225918    2.700292   -1.216539
H        0.489596    3.164511   -1.274908
C        1.948370   -2.734941    0.008676
H        2.485167   -3.673661    0.010733
Pd      -1.552395   -0.143606    0.010366
C       -3.513715    0.830033    0.219562
H       -3.585607    0.869381    1.305469
H       -3.711020    1.762225   -0.302640
C       -3.670014   -0.392246   -0.458480
H       -3.895706   -0.395847   -1.522805
C       -3.168577   -1.564906    0.157096
H       -3.246544   -1.693682    1.235594
H       -3.092593   -2.480333   -0.422673

34
Pd-A-s_155, G=-779.550330 a.u.
C        2.352318   -2.017417    0.011215
C        1.284621   -1.141315    0.005148
C        1.530914    0.258187    0.003489
C        2.878243    0.736112    0.006535
C        3.946714   -0.196036    0.012817
C        3.685553   -1.546884    0.015342
H        2.178911   -3.088939    0.012952
C        3.083196    2.139119    0.002121
H        4.968091    0.172932    0.015287
H        4.500221   -2.263714    0.020081
C        2.001507    2.989326   -0.005139
C        0.703867    2.439681   -0.006715
H        4.097912    2.527323    0.004366
H        2.123678    4.066725   -0.008602
H       -0.166853    3.085610   -0.010852
N        0.470924    1.132692   -0.001988
N       -0.106666   -1.615619    0.001420
C       -0.381766   -2.436600   -1.214792
H        0.236119   -3.342792   -1.232443
H       -1.433644   -2.728152   -1.212328
H       -0.172808   -1.843446   -2.107023
C       -0.393602   -2.410916    1.232264
H       -1.444803   -2.704853    1.224693
H        0.226491   -3.314935    1.275378
H       -0.196105   -1.797883    2.113420
Pd      -1.425532    0.172258   -0.011360
C       -3.464291   -0.600756   -0.216269
H       -3.542102   -0.643375   -1.301770
H       -3.745192   -1.506350    0.314171
C       -3.513064    0.638815    0.450702
H       -3.740978    0.671962    1.514078
C       -2.905780    1.753129   -0.170849
H       -2.960272    1.875613   -1.251633
H       -2.754582    2.664248    0.401529

24
Pd-A-s_156, G=-681.504253 a.u.
C       -2.642585   -1.987995    0.024359
C       -1.374601   -1.236491    0.000417
C       -3.817808   -1.307540    0.037155
C       -1.511038    0.212729   -0.004454
C       -2.762727    0.910057    0.010285
C       -3.903702    0.162543    0.031227
C       -2.384315    2.320986    0.000788
H       -3.048784    3.174245    0.006453
C       -1.018055    2.345075   -0.016609
H       -4.754361   -1.856629    0.053214
H       -4.890922    0.616972    0.044869
H       -0.351147    3.195101   -0.028129
N       -0.484391    1.036362   -0.018808
H       -2.598326   -3.071762    0.029156
O       -0.242316   -1.752928   -0.015578
Pd       1.356192   -0.100942   -0.024448
C        3.034702    1.232129   -0.132603
H        3.131432    1.355967   -1.210742
H        2.974659    2.150089    0.445259
C        3.477051    0.037970    0.491297
H        3.688707    0.025707    1.558088
C        3.257677   -1.165739   -0.199752
H        3.318609   -1.202837   -1.286866
H        3.347004   -2.116976    0.316905

26
Pd-A-s_157, G=-720.457804 a.u.
C        3.648717   -1.724585    0.017465
C        2.302126   -2.009519    0.008308
C        1.180094   -1.115178    0.000205
C        4.350034   -0.488059    0.019311
C        1.324091    0.306620   -0.000710
C        3.833789    0.788834    0.012504
C        2.472718    1.167456    0.002808
H        4.294812   -2.601495    0.023564
H        2.012442   -3.057377    0.007409
H        5.434338   -0.570973    0.026603
H        4.552482    1.607233    0.015128
C        0.564154    2.367531   -0.011440
H       -0.181965    3.151834   -0.017530
C        1.945710    2.488215   -0.004299
H        2.517797    3.407108   -0.004104
O       -0.004713   -1.617256   -0.006799
N        0.187921    1.057186   -0.008230
Pd      -1.534008   -0.125744   -0.009086
C       -3.382274   -1.269184   -0.215176
H       -3.454115   -1.328020   -1.299549
H       -3.461975   -2.212426    0.316680
C       -3.643024   -0.060449    0.457566
H       -3.852901   -0.075277    1.525326
C       -3.254084    1.155969   -0.160826
H       -3.361084    1.281051   -1.237075
H       -3.265521    2.074410    0.419209

26
Pd-A-s_158, G=-720.476667 a.u.
C        2.198364   -2.278650    0.008646
C        1.126183   -1.373887   -0.003442
C        1.464320    0.027691   -0.000385
C        2.822921    0.475436    0.010773
C        3.861368   -0.484743    0.021870
C        3.530954   -1.830284    0.020995
H        1.971345   -3.340271    0.007060
C        3.031982    1.878062    0.010908
H        4.896740   -0.157143    0.031969
H        4.326656   -2.571832    0.029870
C        1.958439    2.742542    0.000508
C        0.650431    2.215875   -0.009928
H        4.049838    2.261169    0.019452
H        2.099202    3.818710    0.000779
H       -0.217148    2.867194   -0.017817
N        0.416240    0.909667   -0.009482
O       -0.125634   -1.750272   -0.019525
Pd      -1.440215   -0.132970   -0.011647
C       -3.363537   -1.105740   -0.181350
H       -3.462705   -1.188250   -1.262154
H       -3.505682   -2.026000    0.376778
C       -3.533504    0.139806    0.462581
H       -3.736048    0.166538    1.531570
C       -3.066468    1.306379   -0.185298
H       -3.156106    1.407671   -1.265476
H       -3.013522    2.238418    0.371017

30
Pd-A-s_159, G=-760.098607 a.u.
C        3.860581   -1.409996    0.033175
C        2.517453   -1.788096    0.021128
C        1.378840   -0.973894    0.004698
C        4.460909   -0.144026    0.028707
C        1.354138    0.432322   -0.002690
C        3.840901    1.099528    0.011258
C        2.469069    1.376150   -0.003355
H        4.555921   -2.245882    0.047080
H        5.547099   -0.138887    0.039369
H        4.496172    1.968042    0.009213
O        0.120929   -1.528443   -0.007172
N        0.186084    1.123449   -0.017148
C        0.498776    2.453621   -0.028741
H       -0.287313    3.196717   -0.041744
C        1.867243    2.657120   -0.020584
H        2.383276    3.607305   -0.025640
C       -0.056059   -2.963569   -0.011945
H        0.368218   -3.400833    0.895648
H       -1.132605   -3.118525   -0.029896
H        0.397262   -3.398665   -0.906421
H        2.349165   -2.858022    0.025741
Pd      -1.598280    0.025255   -0.011600
C       -3.570432   -0.969818   -0.238894
H       -3.623968   -0.973475   -1.326246
H       -3.744019   -1.922517    0.253963
C       -3.709479    0.222668    0.481269
H       -3.929141    0.199612    1.546134
C       -3.198737    1.409302   -0.118997
H       -3.313770    1.571464   -1.189886
H       -3.094632    2.307449    0.483541

30
Pd-A-s_160, G=-760.083475 a.u.
C        3.954813   -0.886084    0.054727
C        2.577385   -1.262586    0.016926
C        1.453255   -0.444472   -0.010314
C        4.443603    0.386994    0.063291
C        1.219788    0.979660   -0.016968
C        3.704682    1.613266    0.037168
C        2.361085    1.874604    0.002063
H        4.668637   -1.705114    0.077105
H        5.523859    0.497646    0.092559
H        4.330196    2.503153    0.048939
O        0.331706   -1.242906   -0.044276
N       -0.030504    1.405371   -0.044331
H        2.106134    2.927229   -0.008100
C       -0.305422    2.843475   -0.077935
H       -1.380572    2.997797   -0.142179
H        0.056021    3.345070    0.829336
H        0.154780    3.323570   -0.950999
C        0.739563   -2.559849   -0.037501
C        2.087299   -2.620900   -0.000686
H        2.691640   -3.517102    0.012025
H       -0.050800   -3.293161   -0.063034
Pd      -1.594824   -0.038401   -0.017344
C       -3.352225   -1.383934   -0.234968
H       -3.426980   -1.368911   -1.320903
H       -3.322276   -2.364462    0.231876
C       -3.695385   -0.258780    0.523211
H       -3.880254   -0.350396    1.590959
C       -3.431456    1.017316   -0.051702
H       -3.602919    1.181754   -1.114891
H       -3.487606    1.902771    0.575782

30
Pd-A-s_161, G=-760.133298 a.u.
C       -2.404919    2.073589    0.025456
C       -1.321137    1.222541    0.005095
C       -1.510861   -0.189931   -0.000093
C       -2.842248   -0.705503    0.011551
C       -3.941843    0.191614    0.033013
C       -3.720140    1.547660    0.040602
H       -2.270913    3.148248    0.029675
C       -2.997891   -2.114057    0.000519
H       -4.950543   -0.209190    0.043073
H       -4.556193    2.239198    0.057236
C       -1.888452   -2.928784   -0.021692
C       -0.610300   -2.339186   -0.029959
H       -3.998765   -2.536387    0.009419
H       -1.976413   -4.009483   -0.031360
H        0.279809   -2.957651   -0.045346
N       -0.419996   -1.023599   -0.018081
C        0.263067    3.062871   -0.025347
H       -0.134610    3.525839    0.882243
H        1.346339    3.159668   -0.050393
H       -0.174711    3.520609   -0.916950
O       -0.005180    1.645612   -0.015193
Pd       1.477872   -0.038117   -0.012078
C        3.511070    0.797623   -0.211132
H        3.577807    0.820000   -1.297691
H        3.744827    1.725588    0.303412
C        3.565540   -0.418580    0.485073
H        3.781445   -0.432471    1.550884
C        2.972997   -1.549094   -0.139679
H        3.073789   -1.693710   -1.214642
H        2.808122   -2.451170    0.443707

28
Pd-A-s_162, G=-987.536660 a.u.
C        2.984980    1.476473    0.074161
C        1.649470    0.930449    0.009412
C        4.070311    0.641642    0.101312
C        1.544156   -0.508965   -0.013231
C        2.697336   -1.374732    0.011734
C        3.941171   -0.795963    0.068762
C        2.157137   -2.715429   -0.028493
H        2.712259   -3.642993   -0.024380
C        0.797201   -2.570428   -0.069805
H        5.068435    1.065345    0.147236
H        4.844182   -1.400480    0.090576
H        0.036670   -3.337586   -0.106975
N        0.420148   -1.218302   -0.058673
H        3.129042    2.551140    0.097705
C        0.246804    3.527722    0.015970
H        1.277183    3.878714   -0.076358
H       -0.358747    3.965962   -0.784442
H       -0.166036    3.866568    0.973764
P        0.127275    1.699453   -0.076490
Pd      -1.418562   -0.102756   -0.048154
C       -3.011132   -1.652324   -0.036315
H       -3.071057   -1.793150   -1.115034
H       -2.863705   -2.548974    0.557594
C       -3.519397   -0.485736    0.561840
H       -3.691705   -0.467318    1.636036
C       -3.440664    0.730693   -0.152215
H       -3.558734    0.739316   -1.235351
H       -3.658333    1.666164    0.353959

34
Pd-A-s_163, G=-1066.158084 a.u.
C        4.010138    1.141435   -0.012904
C        2.671989    1.545580   -0.006922
C        1.505241    0.770030   -0.002218
C        4.561922   -0.145610   -0.014188
C        1.436737   -0.627049   -0.001521
C        3.905217   -1.374175   -0.009817
C        2.529378   -1.619738   -0.003983
H        4.733352    1.953793   -0.016764
H        2.529777    2.623771   -0.006234
H        5.647724   -0.190534   -0.018906
H        4.540347   -2.257753   -0.011297
N        0.245889   -1.295054    0.002373
C        0.527168   -2.627368    0.003551
H       -0.277735   -3.350473    0.005951
C       -0.116673    2.741396    1.450091
H       -0.028330    2.161782    2.373084
H        0.713805    3.451948    1.387953
H       -1.056386    3.301747    1.483277
C       -0.132472    2.719850   -1.462583
H       -0.058593    2.125695   -2.377502
H       -1.070843    3.282613   -1.491533
H        0.701244    3.428186   -1.421858
C        1.893674   -2.876507   -0.000066
H        2.375789   -3.844526   -0.001013
P       -0.161959    1.601265    0.002323
Pd      -1.601946   -0.240590    0.010339
C       -3.589140    0.597836    0.181836
H       -3.690328    0.681818    1.263226
H       -3.843809    1.492234   -0.378812
C       -3.728058   -0.670583   -0.442211
H       -3.956901   -0.716772   -1.505268
C       -3.225273   -1.809371    0.196227
H       -3.210487   -1.877253    1.282672
H       -3.150054   -2.747098   -0.345796

34
Pd-A-s_164, G=-1066.197009 a.u.
C       -2.580745    1.854384    0.011426
C       -1.458140    1.043454    0.004312
C       -1.619466   -0.373752    0.003808
C       -2.937900   -0.927730    0.009475
C       -4.058111   -0.056084    0.016850
C       -3.884666    1.309139    0.018121
H       -2.470678    2.935688    0.011782
C       -3.075943   -2.338396    0.006762
H       -5.055186   -0.487256    0.021200
H       -4.743535    1.972504    0.023751
C       -1.952780   -3.131312   -0.000601
C       -0.686300   -2.513850   -0.003776
H       -4.070439   -2.776007    0.010810
H       -2.017304   -4.213710   -0.002435
H        0.213555   -3.117750   -0.006519
N       -0.510916   -1.196155   -0.001963
C        0.375257    2.813142    1.456735
H        0.242377    2.233312    2.374023
H        1.367906    3.273654    1.476573
H       -0.380060    3.604991    1.418477
P        0.255135    1.698036   -0.004578
C        0.355859    2.830377   -1.454084
H       -0.396276    3.623924   -1.394921
H        1.349405    3.288496   -1.483716
H        0.207073    2.262633   -2.376537
Pd       1.465482   -0.287776   -0.011811
C        3.504982    0.374589   -0.164676
H        3.628807    0.462371   -1.243608
H        3.824486    1.239775    0.408504
C        3.551711   -0.911645    0.445196
H        3.774819   -0.986829    1.507841
C        2.978480   -2.003015   -0.207243
H        2.946897   -2.049471   -1.294527
H        2.841955   -2.941906    0.321175

24
Pd-A-s_165, G=-1004.487059 a.u.
C       -2.872480   -1.759126    0.054991
C       -1.557611   -1.130024    0.004743
C       -3.998982   -0.990675    0.079064
C       -1.547813    0.299463   -0.006975
C       -2.736967    1.099314    0.018275
C       -3.949555    0.465533    0.060627
C       -2.258025    2.471929   -0.011645
H       -2.856593    3.372817   -0.005775
C       -0.887224    2.391665   -0.049030
H       -4.973748   -1.466599    0.113391
H       -4.884691    1.019007    0.081536
H       -0.163626    3.193587   -0.078562
N       -0.456786    1.064165   -0.044804
H       -2.930015   -2.842250    0.069372
S       -0.120926   -1.988494   -0.043578
Pd       1.386753   -0.035643   -0.045414
C        3.037733    1.433273   -0.089736
H        3.110400    1.539780   -1.171657
H        2.936541    2.354449    0.476147
C        3.497110    0.263906    0.544782
H        3.675737    0.268473    1.617950
C        3.350236   -0.965495   -0.135245
H        3.464134   -1.011933   -1.218249
H        3.505006   -1.899577    0.396643

26
Pd-A-s_166, G=-1043.441313 a.u.
C        3.917866   -1.450547    0.011395
C        2.592863   -1.846333    0.004862
C        1.401982   -1.069864    0.001047
C        4.500645   -0.162708    0.014463
C        1.384784    0.346880    0.000678
C        3.859870    1.059601    0.011067
C        2.474150    1.307469    0.003930
H        4.633398   -2.271266    0.014248
H        2.424181   -2.920348    0.002878
H        5.587843   -0.139233    0.019709
H        4.494933    1.944260    0.014305
C        0.486413    2.354647   -0.004245
H       -0.316281    3.080446   -0.007489
C        1.853783    2.581555    0.000320
H        2.356453    3.539879    0.001456
N        0.202271    1.022231   -0.003187
S       -0.107083   -1.935138   -0.003624
Pd      -1.589265   -0.063093   -0.006804
C       -3.523271   -1.021613   -0.182588
H       -3.624557   -1.112699   -1.262556
H       -3.704964   -1.930790    0.382469
C       -3.699741    0.235303    0.446728
H       -3.907777    0.268684    1.514712
C       -3.253842    1.402906   -0.199663
H       -3.298790    1.486914   -1.283513
H       -3.213832    2.339268    0.349088

26
Pd-A-s_167, G=-1043.466972 a.u.
C        2.536153   -2.093937    0.009745
C        1.381663   -1.313681    0.000772
C        1.543781    0.109455    0.002214
C        2.855283    0.689717    0.009420
C        3.993722   -0.152630    0.017647
C        3.822947   -1.521589    0.018114
H        2.432591   -3.175009    0.009539
C        2.953419    2.102713    0.008872
H        4.984097    0.293674    0.024422
H        4.690296   -2.176541    0.024889
C        1.814125    2.873950    0.001925
C        0.561216    2.230374   -0.004035
H        3.938579    2.563014    0.014335
H        1.858466    3.958081    0.001929
H       -0.356682    2.807072   -0.008352
N        0.425536    0.909196   -0.003746
S       -0.212663   -2.057560   -0.014856
Pd      -1.480753   -0.066349   -0.009683
C       -3.454902   -0.893056   -0.152013
H       -3.589069   -0.999095   -1.227096
H       -3.673707   -1.780224    0.434195
C       -3.566131    0.387396    0.455882
H       -3.762315    0.451512    1.524684
C       -3.084571    1.518750   -0.217706
H       -3.120233    1.575898   -1.303462
H       -3.003747    2.465484    0.309234

30
Pd-A-s_168, G=-1083.089833 a.u.
C       -3.985030    1.253160    0.274053
C       -2.649641    1.659514    0.325732
C       -1.487449    0.889592    0.198961
C       -4.533041   -0.024201    0.104998
C       -1.398830   -0.493525    0.019673
C       -3.870526   -1.238920   -0.054059
C       -2.493615   -1.476305   -0.091200
H       -4.708643    2.055669    0.395565
H       -2.496051    2.721445    0.499012
H       -5.618528   -0.073381    0.105224
H       -4.500879   -2.118995   -0.163557
C       -0.492123   -2.474343   -0.247725
H        0.313005   -3.189586   -0.351284
C       -1.856986   -2.722640   -0.260847
H       -2.340702   -3.682377   -0.380533
N       -0.211373   -1.150421   -0.082151
S        0.087013    1.783359    0.358274
C        0.087573    2.785297   -1.186725
H        1.029152    3.339084   -1.186710
H        0.029191    2.142491   -2.065774
H       -0.745197    3.490798   -1.163892
Pd       1.614450   -0.092632    0.062351
C        3.613921    0.798164    0.004102
H        3.714278    0.970032   -1.066635
H        3.826205    1.649334    0.644290
C        3.715036   -0.508225    0.525111
H        3.914741   -0.652685    1.584751
C        3.194756   -1.574197   -0.239652
H        3.266164   -1.558700   -1.326019
H        3.075702   -2.553079    0.215559

30
Pd-A-s_169, G=-1083.127798 a.u.
C       -2.569001    1.927448    0.414014
C       -1.442601    1.148463    0.227460
C       -1.561985   -0.258015    0.039785
C       -2.872304   -0.833037    0.013696
C       -4.008085    0.000515    0.187848
C       -3.860394    1.353646    0.387662
H       -2.462523    2.994555    0.586089
C       -2.984207   -2.231625   -0.185713
H       -4.995310   -0.451895    0.167638
H       -4.728866    1.987933    0.531779
C       -1.848517   -2.991134   -0.343670
C       -0.594246   -2.353471   -0.292104
H       -3.970078   -2.687506   -0.210383
H       -1.895283   -4.063179   -0.499162
H        0.315405   -2.932000   -0.402617
N       -0.442416   -1.045398   -0.105964
S        0.181422    1.923525    0.264075
C        0.242081    2.724877   -1.394893
H       -0.526735    3.498707   -1.440839
H        1.228129    3.187359   -1.480852
H        0.098529    1.990934   -2.188720
Pd       1.492492   -0.099869    0.071362
C        3.539946    0.639620    0.090440
H        3.703580    0.796347   -0.975002
H        3.775574    1.480879    0.735474
C        3.540033   -0.669330    0.622242
H        3.687510   -0.817749    1.689876
C        2.989018   -1.704658   -0.156322
H        3.095347   -1.696473   -1.240038
H        2.795847   -2.672366    0.297996

24
Pd-A-s_170, G=-1066.726585 a.u.
C        2.955776   -1.665044    0.033102
C        1.700840   -1.086935    0.014046
C        1.527264    0.292713   -0.000709
C        2.669127    1.154597    0.002923
C        3.951457    0.575280    0.023863
C        4.082090   -0.809898    0.039479
H        4.839097    1.203068    0.026528
H        5.071372   -1.258640    0.055885
C        0.752434    2.339867   -0.040794
H        0.001987    3.120187   -0.062829
N        0.367116    1.017280   -0.029534
C        2.127190    2.479155   -0.022134
H        2.678118    3.410532   -0.028327
H        3.074719   -2.743174    0.043174
Cl       0.198440   -2.071286    0.000435
Pd      -1.403708   -0.038895   -0.020179
C       -3.446795   -0.903674   -0.254832
H       -3.509816   -0.880464   -1.340709
H       -3.682152   -1.852188    0.218795
C       -3.482802    0.280417    0.492332
H       -3.683313    0.242712    1.560835
C       -2.902987    1.452812   -0.079272
H       -3.024857    1.657900   -1.141642
H       -2.739459    2.324404    0.547837

24
Pd-A-s_171, G=-706.356019 a.u.
C        2.754179   -1.876563    0.058167
C        1.556946   -1.201320    0.006886
C        1.491084    0.183426   -0.016868
C        2.682768    0.962870    0.013346
C        3.920078    0.286738    0.067163
C        3.942730   -1.103741    0.090971
H        4.853486    0.843591    0.087999
H        4.895231   -1.624485    0.133871
C        0.843685    2.272426   -0.086311
H        0.146783    3.100088   -0.132690
N        0.375484    0.978107   -0.085725
C        2.225544    2.320294   -0.030579
H        2.833666    3.215476   -0.028462
H        2.780296   -2.960833    0.073020
F        0.331035   -1.870384   -0.032694
Pd      -1.363216   -0.105517   -0.046222
C       -3.354980   -1.109039   -0.286136
H       -3.455200   -0.995371   -1.363313
H       -3.493074   -2.112002    0.107070
C       -3.430771   -0.004196    0.565293
H       -3.585240   -0.144544    1.632685
C       -2.949972    1.252434    0.069488
H       -3.153213    1.541360   -0.960714
H       -2.810263    2.077233    0.762540

32
Pd-A-s_172, G=-741.028005 a.u.
C       -2.703145    1.601796   -0.019861
C       -1.490780    0.920753   -0.007975
C       -1.508535   -0.471126   -0.001370
C       -2.713623   -1.232729   -0.005666
C       -3.931503   -0.525587   -0.018485
C       -3.912334    0.867302   -0.025964
H       -2.738318    2.688113   -0.025133
H       -4.882378   -1.053610   -0.022081
H       -4.851703    1.414077   -0.036292
C       -0.894217   -2.569525    0.020078
H       -0.210141   -3.409505    0.032193
C        0.055144    2.360853   -1.223349
H        1.073183    2.760519   -1.222493
H       -0.084561    1.726463   -2.100491
H       -0.656564    3.196708   -1.270881
N       -0.409367   -1.284086    0.014894
N       -0.154700    1.547259   -0.000077
C        0.029977    2.386914    1.209472
H        1.047499    2.787164    1.221454
H       -0.682819    3.222843    1.224955
H       -0.127836    1.771322    2.097043
C       -2.280569   -2.597263    0.007935
H       -2.901281   -3.483953    0.009739
Pd       1.323609   -0.171467    0.014396
C        2.896479   -1.623455    0.139127
H        2.992461   -1.780323    1.212140
H        2.796982   -2.525049   -0.457857
C        3.420646   -0.446891   -0.460015
H        3.630776   -0.440333   -1.528013
C        3.317862    0.773380    0.230893
H        3.398599    0.802286    1.315943
H        3.546143    1.702016   -0.285077

26
Pd-A-s_173, G=-720.457804 a.u.
C        3.649253   -1.724146    0.017607
C        2.302760   -2.009431    0.008152
C        1.180431   -1.115417    0.000013
C        4.350299   -0.487427    0.019749
C        1.324056    0.306391   -0.001094
C        3.833686    0.789279    0.012890
C        2.472428    1.167401    0.002772
H        4.295557   -2.600903    0.023693
H        2.013392   -3.057373    0.007073
H        5.434620   -0.570105    0.027380
H        4.552012    1.607984    0.015866
C        0.563702    2.367214   -0.011908
H       -0.182604    3.151344   -0.018304
C        1.945223    2.488106   -0.004377
H        2.517214    3.407048   -0.003917
O       -0.004216   -1.617909   -0.007070
N        0.187659    1.056808   -0.009084
Pd      -1.534028   -0.125912   -0.008964
C       -3.383853   -1.268734   -0.215495
H       -3.454620   -1.326798   -1.299967
H       -3.464769   -2.212204    0.315752
C       -3.643120   -0.060094    0.457745
H       -3.853023   -0.075276    1.525501
C       -3.252881    1.156370   -0.160162
H       -3.360637    1.282227   -1.236266
H       -3.263654    2.074532    0.420344

28
Pd-A-s_174, G=-721.611567 a.u.
C       -2.743030    1.664658    0.041693
C       -1.523798    1.008889    0.020014
C       -1.487559   -0.384757    0.001559
C       -2.668872   -1.172947    0.005875
C       -3.911458   -0.501940    0.030601
C       -3.930950    0.886234    0.048795
H       -4.845088   -1.059051    0.033302
H       -4.883926    1.408435    0.067928
C       -0.817663   -2.467746   -0.048867
H       -0.112736   -3.289639   -0.076401
N       -0.364869   -1.169223   -0.035526
O       -0.251280    1.599697    0.011134
C       -2.201398   -2.526830   -0.025453
H       -2.801874   -3.427320   -0.033197
C       -0.174195    3.021715   -0.031955
H        0.886146    3.274008   -0.052876
H       -0.666860    3.405929   -0.932582
H       -0.642841    3.457402    0.857973
H       -2.810139    2.747076    0.054524
Pd       1.356242   -0.049821   -0.019974
C        3.354898    0.932125   -0.243025
H        3.429290    0.917466   -1.328290
H        3.548633    1.887007    0.237564
C        3.442747   -0.251937    0.498670
H        3.638180   -0.210500    1.568049
C        2.922031   -1.449725   -0.083440
H        3.072322   -1.647089   -1.143800
H        2.801577   -2.331396    0.539414

28
Pd-A-s_175, G=-721.594524 a.u.
C        2.848117   -0.960296    0.072748
C        1.604602   -0.353773   -0.055632
C        1.320687    1.024389   -0.070453
C        2.481279    1.818544    0.098143
C        3.758787    1.239782    0.233044
C        3.981570   -0.134735    0.223986
H        2.391885    2.899234    0.112175
H        4.608116    1.908639    0.352867
H        4.978191   -0.548826    0.336923
C       -0.225291    2.856936   -0.252846
H       -1.271086    3.046592   -0.504606
H       -0.021793    3.315130    0.731517
H        0.393726    3.388990   -0.993249
C        1.242553   -2.536033   -0.128184
H        0.594286   -3.394093   -0.214921
N        0.031387    1.431678   -0.280398
O        0.606689   -1.306819   -0.176257
C        2.580154   -2.384726    0.019912
H        3.300597   -3.188881    0.086285
Pd      -1.372854   -0.057472   -0.073976
C       -3.132893   -1.465896   -0.219507
H       -3.387103   -1.304353   -1.264355
H       -3.022389   -2.499892    0.094177
C       -3.329717   -0.461905    0.734389
H       -3.327111   -0.707821    1.794005
C       -3.196918    0.902442    0.316199
H       -3.582360    1.208539   -0.655634
H       -3.174480    1.684895    1.069783

32
Pd-A-s_176, G=-1027.676396 a.u.
C       -2.954327    1.364888   -0.004662
C       -1.676351    0.799302   -0.002597
C       -1.570355   -0.599855   -0.002485
C       -2.711766   -1.461087   -0.005143
C       -3.982309   -0.860186   -0.007691
C       -4.091451    0.531839   -0.007536
H       -3.084399    2.444983   -0.004383
H       -4.882847   -1.470676   -0.009480
H       -5.077726    0.988912   -0.009557
C       -0.798525   -2.648938    0.000586
H       -0.050239   -3.432122    0.002365
C       -0.009494    2.744357   -1.460837
H        0.938277    3.292265   -1.478934
H       -0.089559    2.150847   -2.375598
H       -0.837379    3.461080   -1.429160
N       -0.410504   -1.328810    0.000951
C       -0.024365    2.779018    1.429351
H        0.922891    3.327880    1.443669
H       -0.851931    3.494464    1.372187
H       -0.113586    2.208478    2.357847
C       -2.176377   -2.787657   -0.003129
H       -2.726754   -3.719629   -0.004650
P       -0.058390    1.611208   -0.002131
Pd       1.383395   -0.259891    0.009139
C        2.983088   -1.831367    0.184863
H        2.974585   -1.929270    1.268491
H        2.897071   -2.754332   -0.379633
C        3.498361   -0.679803   -0.428550
H        3.718929   -0.710660   -1.494509
C        3.385290    0.583333    0.207799
H        3.483193    0.656544    1.289882
H        3.664186    1.476693   -0.343447

26
Pd-A-s_177, G=-1043.441314 a.u.
C        3.917474   -1.450980    0.011482
C        2.592332   -1.846385    0.004746
C        1.401643   -1.069662    0.000794
C        4.500565   -0.163343    0.014641
C        1.384645    0.347031    0.000663
C        3.860054    1.059128    0.011234
C        2.474441    1.307347    0.003986
H        4.632712   -2.271946    0.014373
H        2.423412   -2.920365    0.002660
H        5.587767   -0.140070    0.019988
H        4.495350    1.943618    0.014541
C        0.487048    2.355018   -0.004396
H       -0.315376    3.081109   -0.007758
C        1.854499    2.581565    0.000456
H        2.357456    3.539748    0.001679
N        0.202381    1.022748   -0.003478
S       -0.107476   -1.935066   -0.003884
Pd      -1.589171   -0.062805   -0.006714
C       -3.522241   -1.022190   -0.182102
H       -3.623604   -1.113718   -1.262036
H       -3.703125   -1.931297    0.383327
C       -3.699790    0.234861    0.446804
H       -3.908065    0.268574    1.514732
C       -3.255028    1.402540   -0.200072
H       -3.300004    1.486506   -1.283923
H       -3.215548    2.339125    0.348361

28
Pd-A-s_178, G=-1044.612596 a.u.
C       -2.913166    1.498028    0.402109
C       -1.650312    0.932067    0.247632
C       -1.535855   -0.442268    0.020493
C       -2.685323   -1.287364   -0.073037
C       -3.953002   -0.696214    0.069576
C       -4.054901    0.675033    0.303293
H       -4.854843   -1.300772    0.004230
H       -5.036426    1.126575    0.420522
C       -0.783405   -2.467314   -0.331714
H       -0.041988   -3.242492   -0.481340
N       -0.385211   -1.163321   -0.138684
C       -2.160478   -2.598706   -0.304804
H       -2.719739   -3.516032   -0.435437
H       -3.021977    2.560981    0.599510
S       -0.107940    1.846539    0.356859
C       -0.065009    2.698254   -1.274922
H        0.895375    3.214437   -1.352719
H       -0.170900    1.972599   -2.082758
H       -0.877144    3.427519   -1.313653
Pd       1.384344   -0.107190    0.067236
C        3.412363    0.768576    0.043825
H        3.533382    0.949175   -1.022813
H        3.644925    1.605285    0.695825
C        3.457463   -0.543684    0.553144
H        3.626782   -0.697185    1.617209
C        2.924581   -1.602331   -0.223198
H        3.033132   -1.598253   -1.306241
H        2.775403   -2.576924    0.231477

32
Pd-A-s_179, G=-761.277564 a.u.
C       -2.815584   -1.140176   -0.008300
C       -1.595418   -0.456062   -0.006229
C       -1.451721    0.922566   -0.002481
C       -2.641835    1.655869   -0.001625
C       -3.888772    1.004488   -0.004178
C       -3.996945   -0.385236   -0.007494
H       -2.615482    2.740903    0.000739
H       -4.790071    1.609021   -0.003428
H       -4.969867   -0.865608   -0.009023
C        0.094265    2.357182    1.211748
H        1.113501    2.748772    1.207905
H       -0.608204    3.198932    1.224456
H       -0.059892    1.750509    2.105976
C       -1.121347   -2.626508   -0.007514
H       -0.417359   -3.443385   -0.007201
N       -0.105985    1.510134   -0.002252
C        0.102298    2.328015   -1.235110
H       -0.604328    3.165631   -1.274033
H        1.119706    2.724364   -1.231789
H       -0.040590    1.698692   -2.115276
O       -0.546430   -1.350534   -0.005965
C       -2.468543   -2.547491   -0.009290
H       -3.148383   -3.388123   -0.011322
Pd       1.379424   -0.174947    0.011996
C        3.026382   -1.627853    0.219234
H        3.061678   -1.685068    1.306002
H        2.943423   -2.573314   -0.309368
C        3.487135   -0.486113   -0.454812
H        3.715870   -0.530423   -1.517200
C        3.288585    0.767010    0.183275
H        3.406822    0.852809    1.262903
H        3.441996    1.683040   -0.381016

26
Pd-A-s_180, G=-740.684273 a.u.
C        3.612389   -1.844082    0.009024
C        2.254336   -2.042444   -0.007218
C        1.178634   -1.084250   -0.011964
C        4.392216   -0.647293    0.024572
C        1.457213    0.322011   -0.002073
C        3.964820    0.654418    0.026125
C        2.613540    1.101415    0.012585
H        4.202292   -2.757781    0.010247
H        1.897106   -3.068685   -0.017612
H        5.467849   -0.800200    0.036097
H        4.722974    1.432827    0.038603
C        0.813867    2.449511   -0.003152
H        0.051254    3.212861   -0.009613
C        2.165828    2.472688    0.011841
H        2.793598    3.352782    0.021074
O       -0.021486   -1.501398   -0.026667
O        0.356854    1.151855   -0.011506
Pd      -1.635048   -0.099958   -0.011415
C       -3.376865   -1.303113   -0.153352
H       -3.489812   -1.418991   -1.230434
H       -3.340623   -2.224847    0.420814
C       -3.746270   -0.086687    0.481373
H       -3.963793   -0.063716    1.546516
C       -3.459634    1.098237   -0.217513
H       -3.529808    1.133246   -1.303554
H       -3.502219    2.054464    0.296839

24
Pd-A-s_181, G=-702.201011 a.u.
C        1.215742    2.378439   -0.004285
C        2.559471    2.214669    0.027053
C        2.824342    0.787567    0.027164
C        1.567979    0.189848   -0.005085
C        3.952673   -0.053064    0.049986
C        1.271587   -1.179998   -0.022722
C        2.426025   -1.991051    0.001774
C        3.716134   -1.428794    0.036759
H        4.961356    0.346305    0.077457
H        0.570343    3.242943   -0.016322
H        3.286691    3.015364    0.047979
H        4.566988   -2.106000    0.053745
O        0.565412    1.153192   -0.023890
O        0.027274   -1.624582   -0.066835
H        2.296401   -3.069191   -0.010666
Pd      -1.363748   -0.085696   -0.027182
C       -3.148708   -1.189431   -0.093577
H       -3.327454   -1.336772   -1.157587
H       -3.154388   -2.092410    0.509770
C       -3.443095    0.067731    0.514518
H       -3.618354    0.126304    1.586463
C       -3.143392    1.228396   -0.214556
H       -3.239454    1.245799   -1.298162
H       -3.143739    2.194945    0.281326

24
Pd-A-s_182, G=-1086.961335 a.u.
C       -0.970830    2.404268   -0.029074
C       -2.317753    2.450793   -0.004175
C       -2.795499    1.082395    0.012478
C       -1.642723    0.288555   -0.004259
C       -4.047131    0.449519    0.037873
C       -1.681670   -1.094498    0.001592
C       -2.918451   -1.725893    0.026116
C       -4.088516   -0.943114    0.044576
H       -4.963968    1.029378    0.051766
H       -0.193921    3.151494   -0.049407
H       -2.917357    3.350467    0.001395
H       -5.047311   -1.450742    0.064233
O       -0.512703    1.077013   -0.029645
H       -2.979370   -2.808709    0.030920
Cl      -0.161437   -2.006999   -0.026468
Pd       1.482257   -0.026218   -0.013855
C        3.092200    1.431144   -0.170754
H        3.171740    1.512317   -1.253907
H        2.956994    2.362393    0.372882
C        3.573424    0.288106    0.501119
H        3.780253    0.315391    1.568228
C        3.424901   -0.944192   -0.176470
H        3.534207   -0.996792   -1.258978
H        3.553238   -1.878798    0.363167

24
Pd-A-s_183, G=-726.591438 a.u.
C       -1.095217    2.344714   -0.028316
C       -2.442679    2.282819   -0.003538
C       -2.814666    0.880298    0.011636
C       -1.602048    0.188689   -0.005804
C       -4.005268    0.134958    0.035877
C       -1.525170   -1.189006   -0.001848
C       -2.684664   -1.937585    0.021416
C       -3.920351   -1.256416    0.040768
H       -4.971660    0.627421    0.050198
H       -0.380531    3.151889   -0.047415
H       -3.109230    3.134145    0.003060
H       -4.831172   -1.845622    0.059534
O       -0.532222    1.057068   -0.030338
H       -2.635892   -3.020935    0.024357
F       -0.267156   -1.762474   -0.023819
Pd       1.442736   -0.089319   -0.014369
C        3.138036    1.228212   -0.129639
H        3.241497    1.350646   -1.207078
H        3.058402    2.143572    0.451172
C        3.545335    0.026559    0.499420
H        3.758340   -0.003280    1.565168
C        3.308691   -1.157996   -0.229215
H        3.401940   -1.171704   -1.314460
H        3.352629   -2.123202    0.268985

28
Pd-A-s_184, G=-741.857262 a.u.
C        1.060206   -2.523400   -0.044349
C        2.408318   -2.475465   -0.006896
C        2.792261   -1.077014    0.017575
C        1.591699   -0.369896   -0.008257
C        3.993331   -0.348463    0.056502
C        1.489850    1.014565    0.000008
C        2.681792    1.731302    0.038204
C        3.912529    1.039958    0.066366
H        4.954880   -0.849765    0.078201
H        0.338253   -3.323796   -0.073628
H        3.067064   -3.332742    0.002048
H        4.825304    1.626177    0.096521
O        0.514258   -1.232723   -0.046471
O        0.202497    1.535183   -0.033753
H        2.682533    2.814733    0.046981
C        0.061938    2.971309   -0.066922
H        0.484445    3.408089    0.842233
H        0.558131    3.373002   -0.954678
H       -1.007112    3.169299   -0.115620
Pd      -1.422941   -0.059270   -0.014670
C       -3.063434   -1.449812   -0.183996
H       -3.171187   -1.510383   -1.266096
H       -2.945857   -2.395262    0.338918
C       -3.509003   -0.308938    0.519464
H       -3.704904   -0.353432    1.587998
C       -3.330938    0.931534   -0.134630
H       -3.461015    1.010837   -1.213146
H       -3.430581    1.855910    0.428464

30
Pd-A-s_185, G=-1046.686244 a.u.
C       -3.854886    1.424690    0.404907
C       -2.531099    1.734960    0.188050
C       -1.410026    0.897168   -0.120780
C       -4.540913    0.174045    0.379322
C       -1.558170   -0.519364   -0.126058
C       -4.015672   -1.076006    0.188702
C       -2.643478   -1.398444   -0.015367
H       -4.492037    2.280573    0.615454
H       -2.303194    2.794784    0.245197
H       -5.613744    0.229304    0.542504
H       -4.700617   -1.919323    0.217121
C       -0.767543   -2.604620   -0.268557
H        0.045010   -3.305465   -0.380228
C       -2.104704   -2.729530   -0.121114
H       -2.665534   -3.652861   -0.082384
O       -0.409558   -1.275366   -0.272361
P        0.153596    1.560227   -0.631650
C        0.232308    3.302247    0.005891
H        1.241313    3.670156   -0.201416
H       -0.467452    3.954524   -0.525782
H        0.052110    3.366902    1.083402
Pd       1.668595   -0.145229   -0.051299
C        3.507591    0.829411    0.218427
H        3.895548    0.944999   -0.793075
H        3.483737    1.740667    0.809206
C        3.659576   -0.429528    0.892247
H        3.641496   -0.463033    1.979365
C        3.518880   -1.600988    0.164176
H        3.718718   -1.627587   -0.905081
H        3.430610   -2.557831    0.670054

32
Pd-A-s_186, G=-1047.927851 a.u.
C        2.844440   -1.363287   -0.012959
C        1.679153   -0.587856   -0.004641
C        1.636997    0.802817   -0.001310
C        2.886930    1.441344   -0.005933
C        4.080212    0.699781   -0.014039
C        4.077517   -0.695532   -0.017803
H        2.942220    2.526231   -0.003567
H        5.027144    1.230229   -0.017615
H        5.011189   -1.249005   -0.024148
C       -0.044071    2.716834   -1.458119
H       -0.992789    3.262203   -1.476109
H        0.778289    3.438782   -1.423050
H        0.037577    2.124857   -2.373559
C        1.052463   -2.722253   -0.006293
H        0.292840   -3.487779   -0.004305
C       -0.024184    2.736015    1.456817
H        0.793254    3.461968    1.398084
H       -0.975540    3.276416    1.484129
H        0.076763    2.157321    2.378866
O        0.567518   -1.410889   -0.000166
C        2.401655   -2.742341   -0.013878
H        3.020040   -3.629099   -0.019828
P       -0.004577    1.602052    0.006588
Pd      -1.441656   -0.275120    0.013539
C       -3.361817    0.587460    0.129865
H       -3.511035    0.721026    1.201165
H       -3.549734    1.471108   -0.473382
C       -3.575984   -0.704970   -0.453338
H       -3.804330   -0.782927   -1.514220
C       -3.164594   -1.831119    0.245089
H       -3.113511   -1.832293    1.332573
H       -3.120013   -2.798553   -0.246061

26
Pd-A-s_187, G=-1063.661111 a.u.
C        3.906910   -1.550887    0.013141
C        2.569401   -1.881858   -0.002834
C        1.398834   -1.057007   -0.007765
C        4.555037   -0.285263    0.028412
C        1.509326    0.357429   -0.000794
C        3.980574    0.960874    0.028615
C        2.591912    1.254532    0.013500
H        4.581701   -2.403523    0.014782
H        2.349844   -2.946104   -0.012008
H        5.641044   -0.317298    0.040747
H        4.645423    1.820393    0.041047
C        0.680721    2.429361   -0.004127
H       -0.149673    3.118102   -0.011615
C        2.023480    2.576964    0.011181
H        2.570044    3.509591    0.019788
O        0.344226    1.095874   -0.011389
S       -0.116841   -1.863942   -0.025951
Pd      -1.673228   -0.048476   -0.013945
C       -3.521158   -1.066062   -0.104938
H       -3.667155   -1.212874   -1.174351
H       -3.592859   -1.962832    0.504030
C       -3.796741    0.206091    0.483632
H       -4.004548    0.279270    1.548655
C       -3.458149    1.345923   -0.245499
H       -3.479489    1.340651   -1.333659
H       -3.451066    2.320017    0.235235

24
Pd-A-s_188, G=-1025.199244 a.u.
C       -1.045231    2.405945   -0.016036
C       -2.397107    2.403810    0.012573
C       -2.820882    1.018070    0.022303
C       -1.642899    0.265908   -0.002225
C       -4.045335    0.331026    0.048941
C       -1.544349   -1.122753   -0.006527
C       -2.787590   -1.777185    0.020816
C       -3.998601   -1.062559    0.047690
H       -4.991574    0.862587    0.070326
H       -0.299546    3.185133   -0.032402
H       -3.028530    3.281802    0.025612
H       -4.929076   -1.623962    0.068272
O       -0.543943    1.112484   -0.025262
H       -2.805901   -2.863030    0.019643
S        0.018880   -1.951673   -0.055571
Pd       1.416338   -0.026449   -0.021778
C        3.173227    1.445243   -0.234181
H        3.217914    1.435722   -1.320643
H        3.139857    2.421246    0.241127
C        3.503928    0.313485    0.508939
H        3.674585    0.402326    1.579748
C        3.280884   -0.980344   -0.067627
H        3.482714   -1.140556   -1.125705
H        3.381192   -1.861606    0.559026

28
Pd-A-s_189, G=-1064.856882 a.u.
C        1.015334   -2.518835   -0.432042
C        2.358076   -2.558480   -0.309400
C        2.800032   -1.206503   -0.032813
C        1.637955   -0.427091   -0.014664
C        4.028292   -0.571328    0.203752
C        1.612717    0.940359    0.226377
C        2.844797    1.553364    0.475725
C        4.031993    0.800446    0.454269
H        4.956138   -1.134215    0.200058
H        0.258851   -3.259731   -0.635914
H        2.974377   -3.441877   -0.402630
H        4.972898    1.305018    0.648666
O        0.532643   -1.215285   -0.258827
H        2.883148    2.616342    0.693221
S        0.052288    1.826721    0.258382
C        0.046039    2.640208   -1.396744
H       -0.905858    3.169292   -1.484236
H        0.866359    3.359717   -1.430861
H        0.147541    1.904548   -2.195405
Pd      -1.449781   -0.112461    0.052384
C       -3.106916   -1.592876   -0.202302
H       -3.242234   -1.474545   -1.276169
H       -2.956292   -2.606824    0.157177
C       -3.493713   -0.582200    0.686004
H       -3.598464   -0.795542    1.747316
C       -3.384585    0.762882    0.234502
H       -3.625901    1.009789   -0.798936
H       -3.478542    1.576290    0.948555

30
Pd-A-s_190, G=-756.310466 a.u.
C        1.316019    2.836748    0.026893
C        0.133246    3.494983    0.010826
C       -0.363072    1.290155   -0.008700
H       -0.080261    4.552927    0.011663
N       -0.876608    2.534496   -0.013031
N        0.999951    1.479595    0.013753
C       -2.300842    2.867950   -0.032204
H       -2.582197    3.356250    0.904753
H       -2.509405    3.536774   -0.870940
H       -2.867241    1.947273   -0.151506
H        2.324585    3.215574    0.042047
C        1.878934    0.373180    0.012109
C        3.264917    0.508415    0.038848
N        1.263984   -0.824008   -0.018387
C        4.037879   -0.651056    0.030097
H        3.733615    1.484560    0.066249
C        2.020110   -1.936305   -0.025948
C        3.409804   -1.896058   -0.004021
H        5.120543   -0.577454    0.049992
H        1.480538   -2.875514   -0.050231
H        3.979050   -2.818591   -0.012516
Pd      -0.913535   -0.695723   -0.015881
C       -1.684827   -2.809815   -0.231330
H       -1.681776   -2.829754   -1.320045
H       -1.189291   -3.638412    0.266021
C       -2.610462   -2.032171    0.466363
H       -2.756703   -2.205784    1.530708
C       -3.060391   -0.809307   -0.106289
H       -3.248948   -0.753925   -1.177908
H       -3.659054   -0.141582    0.506028

32
Pd-A-s_191, G=-832.522678 a.u.
C        2.115394    1.833555    0.012252
C        1.369215    2.984412    0.003582
C       -0.120150    1.263706   -0.013354
H        1.672340    4.019781    0.005892
N        0.030366    2.607343   -0.013300
N        1.166642    0.802455    0.000761
C       -1.071032    3.570844   -0.025573
H       -1.050966    4.168923    0.889231
H       -0.977078    4.226758   -0.894694
H       -2.007157    3.019241   -0.083734
C        1.502322   -0.541995    0.001019
C        2.863634   -0.893897    0.015615
N        0.473878   -1.402835   -0.013989
C        3.135321   -2.274022    0.014348
C        0.766274   -2.713487   -0.014672
C        2.082971   -3.183260   -0.000985
H        4.164699   -2.620405    0.025143
H       -0.077327   -3.393727   -0.026626
H        2.268550   -4.251520   -0.002779
C        3.859811    0.160854    0.029857
H        4.907233   -0.122922    0.042160
C        3.503815    1.473749    0.027621
H        4.249952    2.260401    0.037526
Pd      -1.463360   -0.319652   -0.014643
C       -3.070089   -1.895338   -0.223054
H       -3.074407   -1.921352   -1.311532
H       -2.979154   -2.853187    0.280452
C       -3.568163   -0.788971    0.467618
H       -3.777456   -0.874219    1.532084
C       -3.441309    0.503535   -0.116337
H       -3.584303    0.626846   -1.189256
H       -3.684672    1.372522    0.487774

28
Pd-A-s_192, G=-717.782814 a.u.
C        2.833408    1.387719    0.014057
C        1.821698   -0.932465    0.006595
C        2.852756   -1.858096    0.020291
C        2.265763    2.626220    0.008602
C        0.585014    1.113578   -0.001122
H        2.714420    3.607545    0.009586
N        0.890483    2.439579   -0.001864
N        1.792202    0.479951    0.007537
C       -0.083374    3.519600   -0.010824
H        0.018909    4.134173    0.889554
H        0.055741    4.150641   -0.894541
H       -1.077608    3.076316   -0.036066
C        0.832370   -2.876795   -0.003567
H        0.009703   -3.579065   -0.013067
C        2.201400   -3.121737    0.013249
H        2.681125   -4.092309    0.018524
H        3.867396    1.081945    0.020685
H        3.917695   -1.664794    0.034395
N        0.598857   -1.528381   -0.008108
Pd      -1.016849   -0.195074   -0.006482
C       -2.818869   -1.500917   -0.219923
H       -2.834808   -1.565693   -1.306004
H       -2.865492   -2.444416    0.314457
C       -3.163555   -0.309894    0.433622
H       -3.380996   -0.343810    1.500192
C       -2.874503    0.945841   -0.162309
H       -2.977822    1.070762   -1.239173
H       -3.036671    1.845717    0.424650

30
Pd-A-s_193, G=-793.989277 a.u.
C        2.484320    1.282618    0.009014
C        1.391627   -0.869284    0.000621
C        2.596348   -1.570438    0.010121
C        3.793470   -0.786175    0.019660
C        3.745483    0.595720    0.018716
C        1.980626    2.575078    0.005519
C        0.168640    1.183136   -0.007089
H        4.766161   -1.272233    0.027850
H        4.658433    1.180923    0.025953
H        2.480004    3.530763    0.008316
N        0.589993    2.477191   -0.005124
N        1.336297    0.493005    0.000678
C       -0.298410    3.628868   -0.012290
H       -0.134043    4.241930    0.879645
H       -0.122888    4.239425   -0.903797
H       -1.326007    3.266413   -0.018929
C        0.768802   -2.913784   -0.003495
H        0.082905   -3.750794   -0.008880
C        2.157824   -2.941313    0.007361
H        2.776047   -3.829734    0.011730
N        0.282421   -1.610447   -0.007676
Pd      -1.403850   -0.228276   -0.009301
C       -3.199005   -1.545652   -0.214007
H       -3.219005   -1.604098   -1.300272
H       -3.234169   -2.492198    0.315903
C       -3.537632   -0.358571    0.448587
H       -3.751122   -0.392134    1.515565
C       -3.240636    0.894255   -0.155895
H       -3.357291    1.017883   -1.231509
H       -3.371646    1.799550    0.430189

27
Pd-A-s_194, G=-700.582252 a.u.
C        1.326259    1.372929    0.006813
C        1.957807    2.628691    0.013560
C        0.933761    3.587603    0.005193
C       -0.278951    2.880841   -0.006542
N       -0.044006    1.551053   -0.005555
H        3.024308    2.816674    0.022889
H        1.047267    4.664213    0.006462
H       -1.289642    3.268590   -0.014686
C        1.828173    0.032446    0.008120
C        3.200774   -0.305168    0.019917
N        0.888299   -0.965381   -0.003988
C        3.586694   -1.632285    0.016846
H        3.936944    0.491364    0.031106
C        1.278111   -2.252443   -0.006789
C        2.608874   -2.640141    0.002424
H        4.642011   -1.891847    0.025593
H        0.478865   -2.986157   -0.016631
H        2.872107   -3.692132   -0.000935
Pd      -1.121298   -0.214627   -0.010359
C       -2.467504   -1.946364   -0.206987
H       -2.513478   -2.038182   -1.290633
H       -2.256736   -2.863564    0.335986
C       -3.132361   -0.891984    0.449146
H       -3.329334   -0.970851    1.516829
C       -3.191379    0.379237   -0.172306
H       -3.316864    0.457401   -1.250856
H       -3.527337    1.237487    0.401837

27
Pd-A-s_195, G=-720.824937 a.u.
C       -0.184043    3.006271   -0.020561
C       -1.446218    3.502980    0.031914
C       -2.333205    2.381129    0.054736
C       -1.562122    1.252939    0.014658
O       -0.229353    1.630193   -0.032649
H        0.800978    3.443371   -0.055063
H       -1.721694    4.547722    0.051884
H       -3.412387    2.420777    0.097370
C       -1.831849   -0.173926    0.008367
C       -3.146919   -0.662287    0.019579
N       -0.769334   -1.022453   -0.011812
C       -3.366965   -2.033022    0.009300
H       -3.978906    0.032695    0.034272
C       -0.994999   -2.350867   -0.025018
C       -2.270320   -2.898780   -0.014922
H       -4.380021   -2.422727    0.018253
H       -0.115859   -2.983690   -0.043803
H       -2.396352   -3.975562   -0.025676
Pd       1.194037   -0.128921   -0.016773
C        3.266091    0.603205   -0.240908
H        3.323044    0.596927   -1.328261
H        3.540364    1.532982    0.249567
C        3.264285   -0.596362    0.484519
H        3.484037   -0.595613    1.549616
C        2.613679   -1.710758   -0.112012
H        2.702044   -1.884939   -1.183783
H        2.404721   -2.589093    0.493121

29
Pd-A-s_196, G=-797.014073 a.u.
C        3.846052   -1.063740    0.032619
C        2.512605   -1.504455    0.017366
C        1.361475   -0.694441    0.000702
C        4.323349    0.246782    0.030585
C        1.190043    0.682516   -0.005248
C        3.622358    1.463124    0.013642
C        2.244640    1.689746   -0.002816
H        4.600647   -1.846465    0.046272
H        5.405653    0.341623    0.043040
H        4.242265    2.357397    0.013881
O        0.239393   -1.484842   -0.013082
N       -0.025745    1.270871   -0.020733
C        0.199383    2.627286   -0.030032
H       -0.635997    3.314657   -0.043589
C        0.671686   -2.806576   -0.003954
C        2.018232   -2.867113    0.014556
H        2.617729   -3.766655    0.024494
H       -0.112696   -3.547003   -0.013545
C        1.548321    2.928915   -0.019404
H        1.990656    3.915474   -0.022463
Pd      -1.696036   -0.029041   -0.016695
C       -3.561591   -1.216437   -0.257811
H       -3.612505   -1.199287   -1.345157
H       -3.624202   -2.193984    0.211992
C       -3.813603   -0.062016    0.491070
H       -4.023344   -0.129990    1.555932
C       -3.428473    1.183505   -0.086895
H       -3.566886    1.355430   -1.153527
H       -3.405468    2.074759    0.534153

25
Pd-A-s_197, G=-682.305901 a.u.
C        1.223352   -2.652918   -0.013852
C        2.576199   -2.717650    0.037995
C        3.071941   -1.371301    0.058779
C        1.989256   -0.533393    0.017281
O        0.837479   -1.321588   -0.028991
H        0.421866   -3.372361   -0.045991
H        3.166732   -3.623496    0.059622
H        4.105856   -1.061356    0.101959
C        1.744593    0.879586    0.008431
C        2.620163    1.968960    0.013786
N        0.439517    1.340115   -0.017334
C        1.816912    3.128477   -0.007383
H        3.701725    1.920240    0.027809
C        0.490495    2.700127   -0.026060
H        2.158438    4.155823   -0.011118
H       -0.417279    3.288826   -0.045345
Pd      -1.047307   -0.078921   -0.020753
C       -2.839786   -1.404123   -0.256399
H       -2.898717   -1.399168   -1.342762
H       -2.860455   -2.379822    0.220438
C       -3.144697   -0.257966    0.485006
H       -3.334985   -0.339084    1.553136
C       -2.839566    1.016817   -0.085313
H       -3.011391    1.191330   -1.146514
H       -2.885301    1.901617    0.543069

17
Pd-B-c_031, G=-882.343712 a.u.
C        2.987768    0.193083    0.223849
H        3.962543    0.643350    0.357848
C        2.794188   -1.111866    0.111297
H        3.571790   -1.865173    0.139519
F        1.552807   -1.645714   -0.056640
Cl       1.675777    1.363626    0.168482
Pd      -0.311339   -0.118648   -0.146110
C       -2.705385   -0.110999   -0.367991
C       -1.912704    1.128756   -0.236238
H       -3.124671   -0.233537   -1.372079
H       -1.910564   -1.009181   -0.385425
H       -1.971137    1.677365    0.705747
H       -1.776712    1.756212   -1.118470
C       -3.679712   -0.469825    0.758507
H       -3.213638   -0.364056    1.742355
H       -4.541968    0.202730    0.708955
H       -4.042483   -1.495004    0.651611

17
Pd-B-c_032, G=-820.605950 a.u.
C        2.822636    0.377148    0.232286
H        3.785002    0.866232    0.367880
C        2.825924   -0.950754    0.161984
H        3.663730   -1.631209    0.221027
F        1.634381   -1.651633   -0.011235
S        1.435212    1.458357    0.131803
Pd      -0.190030   -0.170935   -0.137178
C       -2.704749   -0.185357   -0.389656
C       -1.794215    1.019741   -0.255732
H       -3.176927   -0.214518   -1.378666
H       -2.067539   -1.128945   -0.393655
H       -1.915697    1.598299    0.662558
H       -1.721948    1.664943   -1.132682
C       -3.734382   -0.356863    0.734057
H       -3.245086   -0.358610    1.713909
H       -4.454082    0.468809    0.716841
H       -4.290198   -1.294512    0.627615

21
Pd-B-c_033, G=-860.247413 a.u.
C        2.809333   -0.195342   -0.069676
H        3.838081    0.140891   -0.157503
C        2.558971   -1.459308    0.249703
H        3.291827   -2.231656    0.450684
F        1.286165   -1.936871    0.359973
S        1.551488    1.002545   -0.484310
C        1.723794    2.195131    0.910648
H        0.978514    2.976290    0.745069
H        1.559841    1.702830    1.869106
H        2.723443    2.633142    0.861913
Pd      -0.406515   -0.297764   -0.131884
C       -2.828714   -0.162319   -0.313834
C       -1.906246    0.976607   -0.598153
H       -3.305743   -0.533095   -1.227067
H       -2.170482   -1.088222   -0.027916
H       -1.915850    1.810007    0.106919
H       -1.784470    1.285890   -1.636872
C       -3.811148    0.013123    0.851155
H       -3.299335    0.348140    1.758498
H       -4.563335    0.761245    0.582600
H       -4.328037   -0.924547    1.071356

21
Pd-B-c_034, G=-492.195345 a.u.
C        2.667891    0.118995    0.208680
H        3.660995    0.554559    0.335728
C        2.504136   -1.364924    0.145108
H        3.396589   -2.000070    0.228490
N        1.611686    0.840274    0.109117
O        1.393198   -1.860221    0.002579
C        1.710719    2.296662    0.163949
H        1.296735    2.706253   -0.762437
H        1.095790    2.653766    0.995646
H        2.744409    2.632571    0.292160
Pd      -0.199460   -0.220416   -0.135396
C       -2.570071   -0.038814   -0.383720
C       -1.687610    1.149477   -0.274156
H       -2.995435   -0.151865   -1.385913
H       -1.864189   -1.002933   -0.366235
H       -1.750173    1.733790    0.645580
H       -1.536931    1.753220   -1.170018
C       -3.585093   -0.283201    0.737998
H       -3.119511   -0.195700    1.724162
H       -4.384030    0.461415    0.665889
H       -4.036321   -1.275206    0.653539

25
Pd-B-c_035, G=-798.224930 a.u.
C       -2.720448    0.053756    0.197411
H       -3.778993   -0.164670    0.308280
C       -2.286519    1.447682    0.155063
H       -3.048434    2.228262    0.237709
N       -1.043658    1.761959    0.023946
C       -2.168630   -2.822236    0.129679
H       -1.902372   -3.345598   -0.794580
H       -1.711294   -3.354856    0.970002
H       -3.255623   -2.814372    0.247387
C       -0.653878    3.165946   -0.014565
H        0.050185    3.364693    0.800941
H       -0.137368    3.368372   -0.959281
H       -1.514042    3.839113    0.078542
P       -1.522323   -1.108480    0.068439
Pd       0.415575    0.063605   -0.137178
C        2.847688   -0.184025   -0.370057
C        1.896687   -1.337624   -0.303298
H        3.306271   -0.096419   -1.360698
H        2.230359    0.808996   -0.334915
H        1.944890   -1.956590    0.593925
H        1.756466   -1.918561   -1.215275
C        3.867896   -0.066585    0.769802
H        3.379193   -0.120701    1.747717
H        4.588534   -0.887354    0.701496
H        4.419438    0.875874    0.710531

21
Pd-B-c_036, G=-815.167313 a.u.
C        2.740190   -0.761322    0.176551
H        3.767721   -1.110155    0.275810
C        2.526142    0.686084    0.212763
H        3.396860    1.333850    0.336398
N        1.346158    1.191067    0.102600
C        1.183997    2.641718    0.144386
H        0.708704    2.966941   -0.786326
H        0.512858    2.894424    0.971204
H        2.140535    3.158396    0.272210
S        1.530630   -1.850115   -0.003247
Pd      -0.289266   -0.128679   -0.137307
C       -2.665354   -0.168644   -0.378370
C       -1.929594    1.107544   -0.275948
H       -3.072681   -0.342650   -1.379238
H       -1.844472   -1.059313   -0.361650
H       -2.043935    1.680710    0.645006
H       -1.837109    1.716707   -1.175168
C       -3.634821   -0.537144    0.749009
H       -3.180856   -0.381919    1.732226
H       -4.523897    0.097062    0.675555
H       -3.954039   -1.579884    0.673511

21
Pd-B-c_037, G=-877.371076 a.u.
C        2.867440   -0.469372    0.254132
H        3.882023   -0.810809    0.375297
C        2.428436    0.809577    0.217428
H        3.197723    1.571253    0.378354
N        1.176810    1.261574   -0.024728
C        0.895569    2.668889    0.180567
H        0.203851    3.039587   -0.584565
H        0.447662    2.879762    1.164994
H        1.820153    3.260350    0.104595
Cl       1.691142   -1.791670    0.027802
Pd      -0.278436   -0.141942   -0.167060
C       -2.707134   -0.294051   -0.362314
C       -1.937056    0.994364   -0.250725
H       -3.180449   -0.403244   -1.344483
H       -1.950635   -1.173567   -0.375868
H       -2.087423    1.561191    0.670578
H       -1.931057    1.634640   -1.134198
C       -3.679891   -0.604715    0.780860
H       -3.179281   -0.519840    1.750859
H       -4.514131    0.104991    0.764755
H       -4.091663   -1.615784    0.695193

21
Pd-B-c_038, G=-516.996668 a.u.
C        2.695862   -1.081093    0.282493
H        3.563416   -1.702948    0.431488
C        2.587411    0.256280    0.217872
H        3.494197    0.833150    0.416499
N        1.463556    0.954305   -0.129283
C        1.404535    2.353659    0.246233
H        0.680898    2.879128   -0.385191
H        1.120228    2.524362    1.298615
H        2.386645    2.827425    0.089082
F        1.528615   -1.841135    0.069754
Pd      -0.161821   -0.244294   -0.176903
C       -2.629469   -0.151934   -0.352617
C       -1.695393    1.036089   -0.277055
H       -3.124594   -0.214096   -1.328530
H       -2.000762   -1.112887   -0.343061
H       -1.780182    1.641708    0.628676
H       -1.634776    1.655622   -1.173857
C       -3.630767   -0.288633    0.800230
H       -3.117248   -0.256991    1.766936
H       -4.351100    0.536249    0.771423
H       -4.188431   -1.229318    0.739735

29
Pd-B-c_039, G=-551.663383 a.u.
C       -2.268333    1.188118    0.118884
H       -3.101979    1.894151    0.210832
C       -2.542302   -0.142315    0.210656
H       -3.538297   -0.570924    0.266015
N       -1.035238    1.679965   -0.103325
N       -1.427093   -1.091061    0.121036
C       -0.805777    3.096148    0.063988
H       -0.066228    3.457930   -0.662917
H       -1.731003    3.674730   -0.094930
H       -0.428889    3.361301    1.068524
C       -1.626677   -2.020828   -1.020331
H       -0.795487   -2.728906   -1.083981
H       -2.565069   -2.580206   -0.885689
H       -1.688111   -1.440189   -1.941450
C       -1.304815   -1.873031    1.379550
H       -2.229532   -2.442985    1.556182
H       -0.462163   -2.568130    1.313462
H       -1.151054   -1.182526    2.209328
Pd       0.339151    0.094440   -0.157571
C        2.707205   -0.056789   -0.406323
C        1.871193   -1.285023   -0.301218
H        3.148529    0.076374   -1.399871
H        1.990525    0.901025   -0.376636
H        2.009370   -1.876689    0.606842
H        1.804978   -1.903316   -1.198327
C        3.720079    0.205459    0.712828
H        3.250702    0.091348    1.695210
H        4.543275   -0.514250    0.642667
H        4.142379    1.214284    0.650855

25
Pd-B-c_040, G=-532.252743 a.u.
C        2.654740   -0.317169    0.503905
H        3.614702   -0.682327    0.848383
C        2.318298    0.972831    0.296810
H        3.069246    1.737787    0.509440
N        1.114450    1.397827   -0.197897
C        0.763819    2.789277    0.013385
H       -0.015239    3.088700   -0.694722
H        0.398005    3.012059    1.030582
H        1.641691    3.429901   -0.168352
O        1.640821   -1.294680    0.378241
C        2.032269   -2.422760   -0.408237
H        2.904266   -2.909339    0.047628
H        1.191720   -3.121361   -0.410434
H        2.278765   -2.121042   -1.433152
Pd      -0.243760   -0.097572   -0.106163
C       -2.685606   -0.503102   -0.344375
C       -1.995116    0.843213   -0.399252
H       -3.115505   -0.777932   -1.314873
H       -1.889918   -1.317592   -0.194713
H       -2.240689    1.522950    0.421172
H       -2.026291    1.352839   -1.364409
C       -3.697740   -0.689586    0.791999
H       -3.245094   -0.443002    1.758351
H       -4.557319   -0.026954    0.642040
H       -4.067089   -1.719938    0.840485

29
Pd-B-c_041, G=-838.318909 a.u.
C        1.615808    1.938449    0.258119
H        2.020996    2.947904    0.395732
C        2.496208    0.876718    0.240890
H        3.562231    1.043262    0.359549
N        0.284329    1.867542    0.120658
C       -0.512938    3.075133    0.164047
H       -1.236779    3.054114    0.990973
H        0.127634    3.958935    0.303116
H       -1.081686    3.218006   -0.765336
C        2.299277   -1.825426    1.402946
H        1.914602   -2.840929    1.255196
H        3.392633   -1.869601    1.472236
H        1.903620   -1.434148    2.344455
C        2.574394   -1.547713   -1.434186
H        3.661564   -1.598245   -1.301201
H        2.187427   -2.565242   -1.560403
H        2.358076   -0.975435   -2.340723
P        1.763370   -0.716290    0.013969
Pd      -0.534124    0.002376   -0.138887
C       -2.690773   -1.016055   -0.420603
C       -2.551648    0.460046   -0.287753
H       -3.014586   -1.322942   -1.421052
H       -1.606188   -1.514484   -0.396542
H       -2.938909    0.902996    0.630977
H       -2.762500    1.058177   -1.174126
C       -3.460099   -1.747710    0.684453
H       -3.101009   -1.442737    1.672746
H       -4.526001   -1.503078    0.619623
H       -3.353670   -2.834926    0.601974

25
Pd-B-c_042, G=-855.258452 a.u.
C       -2.694622    0.191623   -0.549063
H       -3.725847    0.120039   -0.870694
C       -2.091758    1.394149   -0.288077
H       -2.710940    2.294193   -0.372586
N       -0.811508    1.591371    0.065519
C       -0.306363    2.939632    0.219314
H        0.234891    3.053489    1.167257
H        0.384298    3.220131   -0.590421
H       -1.133264    3.665054    0.217851
S       -1.720675   -1.275167   -0.543919
C       -2.179886   -2.116515    1.037191
H       -3.228074   -2.422308    0.986753
H       -1.548661   -3.004786    1.140683
H       -2.026469   -1.443169    1.882345
Pd       0.379021   -0.056809    0.044105
C        2.703277   -0.666063    0.367169
C        2.200733    0.741285    0.486552
H        3.040249   -1.070110    1.328335
H        1.794111   -1.370715    0.139326
H        2.538862    1.436861   -0.284232
H        2.217452    1.182384    1.483976
C        3.708675   -0.944181   -0.755872
H        3.338785   -0.558125   -1.711263
H        4.660788   -0.449760   -0.534366
H        3.899889   -2.016470   -0.871009

25
Pd-B-c_043, G=-917.036008 a.u.
C        2.650301   -1.005780    0.187096
H        3.597029   -1.522915    0.280641
C        2.537199    0.316328    0.212984
H        3.446397    0.906006    0.334900
N        1.313371    1.091537    0.095342
C        1.451386    1.995974   -1.093517
H        0.562927    2.624892   -1.166287
H        2.335443    2.636849   -0.981037
H        1.551592    1.393637   -1.997455
C        1.169906    1.920303    1.337511
H        0.283529    2.549395    1.244012
H        1.065927    1.262830    2.201724
H        2.051469    2.560938    1.469302
Cl       1.292995   -2.098670   -0.001450
Pd      -0.432085   -0.187150   -0.146856
C       -2.809245   -0.094580   -0.397326
C       -1.976246    1.129051   -0.294244
H       -3.229313   -0.229300   -1.399193
H       -2.066598   -1.029708   -0.373178
H       -2.066554    1.714957    0.622020
H       -1.853124    1.733018   -1.193921
C       -3.815367   -0.370808    0.725007
H       -3.353767   -0.260451    1.710804
H       -4.642331    0.342158    0.649029
H       -4.228823   -1.379715    0.646187

25
Pd-B-c_044, G=-556.669538 a.u.
C        2.404189   -1.523266    0.161265
H        3.171275   -2.282822    0.237891
C        2.581104   -0.211324    0.210941
H        3.588379    0.180695    0.341527
N        1.513469    0.770661    0.102062
C        1.790402    1.649154   -1.080090
H        1.009245    2.408103   -1.149646
H        2.762651    2.144905   -0.962088
H        1.798631    1.044463   -1.987813
C        1.498565    1.601235    1.349260
H        0.719501    2.360371    1.261275
H        1.294812    0.961762    2.209052
H        2.468702    2.096852    1.484047
F        1.159165   -2.064485   -0.001639
Pd      -0.368166   -0.272591   -0.146871
C       -2.734513    0.006139   -0.401953
C       -1.790692    1.152188   -0.291143
H       -3.165386   -0.078563   -1.404743
H       -2.085140   -0.985488   -0.379758
H       -1.832592    1.741573    0.626809
H       -1.615984    1.750273   -1.186673
C       -3.767066   -0.172287    0.716525
H       -3.299523   -0.116667    1.704167
H       -4.516868    0.621719    0.644056
H       -4.280775   -1.133294    0.629437

25
Pd-B-c_045, G=-532.274286 a.u.
C       -2.095248    1.660964    0.150580
H       -2.834240    2.469568    0.236659
C       -2.538854    0.381855    0.222337
H       -3.576951    0.090112    0.359012
O       -0.854191    2.028442   -0.013561
N       -1.562989   -0.710937    0.107916
C       -1.872039   -1.565322   -1.068114
H       -1.853094   -0.949084   -1.967483
H       -1.135502   -2.369518   -1.153753
H       -2.874403   -2.005481   -0.956397
C       -1.566127   -1.543666    1.338704
H       -1.323918   -0.911796    2.193739
H       -2.563680   -1.983149    1.489411
H       -0.830173   -2.348169    1.251442
Pd       0.309115    0.273800   -0.141132
C        2.666605   -0.065522   -0.410940
C        1.710377   -1.209568   -0.298340
H        3.113923    0.015398   -1.407447
H        2.049578    0.943888   -0.377770
H        1.800109   -1.814502    0.607407
H        1.579900   -1.819828   -1.194336
C        3.708886    0.087854    0.701681
H        3.236287    0.031094    1.687518
H        4.447795   -0.717896    0.630478
H        4.237949    1.044044    0.631226

29
Pd-B-c_046, G=-571.938406 a.u.
C       -2.466240    0.943018    0.103734
H       -3.368210    1.544451    0.168853
C       -2.485023   -0.384914    0.203244
H       -3.425666   -0.912746    0.342011
O       -1.301824    1.626750   -0.126580
N       -1.287699   -1.211085    0.118331
C       -1.424381   -2.149809   -1.039068
H       -1.522244   -1.575684   -1.961264
H       -0.539037   -2.786072   -1.092722
H       -2.312668   -2.781550   -0.907679
C       -1.330899    3.053664    0.111291
H       -2.161081    3.499463   -0.443823
H       -1.429949    3.254688    1.181742
H       -0.385515    3.443904   -0.262913
C       -1.147590   -1.997398    1.383312
H       -0.264619   -2.635427    1.314257
H       -1.042697   -1.312610    2.225727
H       -2.034179   -2.627082    1.534796
Pd       0.397834    0.109703   -0.162612
C        2.783354    0.132350   -0.404264
C        1.998058   -1.122850   -0.248234
H        3.204150    0.237925   -1.409216
H        2.007028    1.032524   -0.415838
H        2.123199   -1.666177    0.690351
H        1.920547   -1.775042   -1.119369
C        3.780246    0.487572    0.703861
H        3.321063    0.405160    1.693681
H        4.628700   -0.202546    0.660132
H        4.164162    1.504260    0.582522

33
Pd-B-c_047, G=-878.009401 a.u.
C       -2.287574    1.273424    0.203707
H       -3.067916    2.032254    0.300203
C       -2.580153   -0.028783    0.238798
H       -3.615241   -0.342193    0.365869
N       -0.943709    1.801097    0.038794
P       -1.258599   -1.268411    0.074838
C       -0.907101    2.641386   -1.193614
H       -1.632212    3.465168   -1.133790
H        0.095172    3.062051   -1.305255
H       -1.137228    2.022201   -2.062728
C       -0.609937    2.640352    1.226373
H        0.389314    3.061665    1.092226
H       -1.328159    3.463829    1.344850
H       -0.622588    2.020313    2.124772
C       -1.745452   -2.347237   -1.333005
H       -1.008896   -3.148601   -1.446565
H       -2.730466   -2.792928   -1.156844
H       -1.772051   -1.764074   -2.257043
C       -1.390306   -2.351173    1.555828
H       -2.388735   -2.796849    1.622416
H       -0.648391   -3.152540    1.485325
H       -1.192112   -1.770525    2.460367
Pd       0.552808    0.079486   -0.147217
C        3.012434   -0.120216   -0.433863
C        2.056968   -1.283085   -0.337211
H        3.452142   -0.049073   -1.434534
H        2.413560    0.867369   -0.379165
H        2.160699   -1.902244    0.555924
H        1.938950   -1.882981   -1.240507
C        4.071593   -0.025529    0.672093
H        3.611707   -0.063229    1.665174
H        4.769389   -0.864661    0.588891
H        4.646020    0.902332    0.593657

25
Pd-B-c_048, G=-855.264261 a.u.
C       -2.494388    1.178744    0.189077
H       -3.424953    1.735927    0.292185
C       -2.568486   -0.159034    0.229958
H       -3.505165   -0.701325    0.359904
N       -1.387169   -1.017861    0.100459
C       -1.557253   -1.898998   -1.086713
H       -0.696442   -2.565368   -1.179948
H       -2.471262   -2.502758   -0.981341
H       -1.639488   -1.277421   -1.979263
C       -1.258943   -1.852474    1.325727
H       -0.398735   -2.519402    1.231277
H       -1.123564   -1.197189    2.187171
H       -2.168544   -2.454943    1.469668
S       -1.039744    2.126255   -0.016145
Pd       0.384568    0.177655   -0.143926
C        2.733870   -0.001043   -0.399691
C        1.914044   -1.230204   -0.291660
H        3.163697    0.142139   -1.396358
H        2.004028    0.964232   -0.370703
H        2.035631   -1.815414    0.621789
H        1.822720   -1.843438   -1.188915
C        3.741553    0.283563    0.718284
H        3.276621    0.157783    1.701065
H        4.581635   -0.415718    0.643745
H        4.137398    1.302412    0.655532

29
Pd-B-c_049, G=-894.928451 a.u.
C       -2.638588    0.433933    0.051295
H       -3.657270    0.801125    0.142861
C       -2.364223   -0.847655    0.287108
H       -3.160933   -1.537589    0.568498
N       -1.045465   -1.459252    0.186920
C       -1.074063   -2.461765   -0.927523
H       -0.107173   -2.964908   -0.978086
H       -1.858446   -3.208450   -0.746722
H       -1.271626   -1.949821   -1.870275
C       -0.762513   -2.162360    1.477560
H        0.201501   -2.667423    1.403897
H       -0.733909   -1.433543    2.288867
H       -1.542513   -2.907290    1.684020
S       -1.427817    1.591614   -0.548323
C       -1.497624    2.896196    0.746327
H       -1.224038    2.495003    1.722787
H       -0.788620    3.669598    0.442146
H       -2.503706    3.321187    0.769080
Pd       0.481053    0.044503   -0.217216
C        2.850630    0.261569   -0.386962
C        2.224352   -1.043357   -0.088256
H        3.281796    0.304636   -1.391944
H        1.958530    1.065715   -0.534431
H        2.361663   -1.440284    0.918454
H        2.240918   -1.802082   -0.870919
C        3.745534    0.893781    0.683493
H        3.270963    0.861202    1.668899
H        4.686955    0.337928    0.737190
H        3.979779    1.934715    0.444096

21
Pd-B-c_050, G=-778.807910 a.u.
C        2.198894   -1.830760    0.138030
H        2.892541   -2.679836    0.213519
C        2.752547   -0.476134    0.193198
H        3.824006   -0.332966    0.305411
O        0.989194   -2.063996    0.010624
P        1.621746    0.756568    0.071744
C        2.370946    2.422145    0.143916
H        3.455555    2.354827    0.262272
H        2.131471    2.965035   -0.777303
H        1.939537    2.975603    0.985427
Pd      -0.396926   -0.254389   -0.141036
C       -2.821603    0.103526   -0.370118
C       -1.808052    1.204349   -0.296962
H       -3.284836    0.054736   -1.361479
H       -2.264017   -0.917231   -0.346821
H       -1.815118    1.817791    0.605602
H       -1.629617    1.780747   -1.205493
C       -3.844819    0.037783    0.772037
H       -3.352596    0.049765    1.749502
H       -4.514870    0.900919    0.713220
H       -4.450681   -0.869495    0.702029

17
Pd-B-c_051, G=-795.744194 a.u.
C        2.643434   -1.168922    0.110926
H        3.526979   -1.819506    0.164251
C        2.848771    0.304283    0.233105
H        3.860954    0.684405    0.370150
O        1.526865   -1.648743   -0.044464
S        1.594260    1.353319    0.165906
Pd      -0.205269   -0.133311   -0.138324
C       -2.629338   -0.123487   -0.385724
C       -1.808355    1.111864   -0.240772
H       -3.061253   -0.207811   -1.388657
H       -1.894087   -1.040926   -0.404251
H       -1.897790    1.665497    0.695783
H       -1.691515    1.751826   -1.116586
C       -3.630920   -0.432594    0.734394
H       -3.159393   -0.374999    1.720112
H       -4.447710    0.294853    0.699641
H       -4.058456   -1.431046    0.612116

17
Pd-B-c_052, G=-857.966572 a.u.
C       -2.907971    0.029273    0.228731
H       -3.923868   -0.302246    0.371748
C       -2.419087    1.281240    0.083769
H       -3.172624    2.081289    0.116408
O       -1.187943    1.660951   -0.087818
Cl      -1.722745   -1.332463    0.182907
Pd       0.216955    0.089828   -0.139965
C        2.589709    0.089076   -0.377694
C        1.827322   -1.174427   -0.234424
H        3.022410    0.216974   -1.375147
H        1.796423    0.989694   -0.391240
H        1.953194   -1.723201    0.700520
H        1.754339   -1.818714   -1.111245
C        3.565565    0.463885    0.741630
H        3.096271    0.349812    1.723576
H        4.440724   -0.193706    0.700865
H        3.910206    1.498009    0.643954

17
Pd-B-c_053, G=-497.585220 a.u.
C        2.825573    0.453997    0.295131
H        3.718024    1.027092    0.483704
C        2.614436   -0.858065    0.093112
H        3.501131   -1.504229    0.118468
O        1.462585   -1.443710   -0.130239
F        1.665917    1.296879    0.260969
Pd      -0.066706   -0.007683   -0.127933
C       -2.401273   -0.089515   -0.388729
C       -1.732012    1.200531   -0.170301
H       -2.798939   -0.213626   -1.400501
H       -1.519276   -0.952562   -0.443286
H       -1.879371    1.686999    0.795150
H       -1.665956    1.890902   -1.011580
C       -3.343460   -0.618686    0.694065
H       -2.903955   -0.498001    1.688572
H       -4.283486   -0.056790    0.662214
H       -3.573217   -1.678188    0.545686

21
Pd-B-c_054, G=-512.844798 a.u.
C        2.270012   -1.442219    0.080777
H        3.032730   -2.230265    0.115027
C        2.647540   -0.193155    0.425201
H        3.611312    0.132738    0.795735
O        1.064675   -1.808711   -0.284950
O        1.623639    0.810420    0.467062
C        2.004602    2.033283   -0.178779
H        2.901465    2.430164    0.312258
H        2.213189    1.865257   -1.241184
H        1.179698    2.737106   -0.054079
Pd      -0.208974   -0.151024   -0.116399
C       -2.536472    0.110386   -0.397499
C       -1.691352    1.270758   -0.038716
H       -2.945797    0.168442   -1.411079
H       -1.807799   -0.848741   -0.549960
H       -1.810519    1.673228    0.968754
H       -1.551545    2.039186   -0.800569
C       -3.565822   -0.373950    0.626709
H       -3.120848   -0.442249    1.624028
H       -4.399689    0.335358    0.670373
H       -3.966958   -1.357413    0.361988

25
Pd-B-c_055, G=-818.938919 a.u.
C       -1.981760    1.957741    0.190788
H       -2.616331    2.852429    0.287873
C       -2.596210    0.722455    0.230943
H       -3.671004    0.621612    0.353861
O       -0.721910    2.192606    0.049455
C       -2.022056   -1.729625   -1.352106
H       -1.963745   -1.147236   -2.275030
H       -1.361681   -2.598830   -1.437058
H       -3.053166   -2.076969   -1.215270
C       -1.692168   -1.809019    1.504832
H       -1.421237   -1.277933    2.420752
H       -2.729530   -2.154771    1.587855
H       -1.035519   -2.677488    1.389099
P       -1.510884   -0.663038    0.067110
Pd       0.461971    0.407241   -0.132393
C        2.949250   -0.134507   -0.417422
C        1.793791   -1.121519   -0.320562
H        3.406689   -0.158387   -1.413823
H        2.552189    0.928087   -0.353139
H        1.831236   -1.763275    0.564703
H        1.630138   -1.720161   -1.220077
C        4.012014   -0.261650    0.681831
H        3.552909   -0.202763    1.675006
H        4.524863   -1.226927    0.604759
H        4.764914    0.530995    0.608455

21
Pd-B-c_056, G=-835.864033 a.u.
C       -2.663758   -0.533599   -0.458021
H       -3.677624   -0.444955   -0.830116
C       -2.129814   -1.694304    0.035086
H       -2.806279   -2.558818    0.113443
O       -0.911779   -1.901029    0.413706
S       -1.593727    0.859263   -0.669388
C       -2.047927    1.991353    0.720448
H       -2.009768    1.456756    1.670246
H       -1.344415    2.828608    0.720958
H       -3.059659    2.363635    0.537797
Pd       0.338692   -0.205290    0.116518
C        2.732279    0.170003    0.427534
C        1.783336    1.220598   -0.073882
H        3.137491    0.416170    1.415381
H        2.121656   -0.792452    0.674380
H        1.923363    1.530423   -1.111574
H        1.610613    2.069998    0.590338
C        3.826651   -0.284869   -0.544751
H        3.397354   -0.554365   -1.515217
H        4.545396    0.526341   -0.704144
H        4.371322   -1.153071   -0.159253

21
Pd-B-c_057, G=-897.612361 a.u.
C        2.807567   -0.744992    0.213973
H        3.774429   -1.216079    0.323191
C        2.622433    0.569198    0.291651
H        3.459932    1.238086    0.465370
O        1.392203    1.177013    0.194228
C        1.428038    2.621597    0.022455
H        1.822063    2.864151   -0.967538
H        0.401873    2.968514    0.122607
H        2.046592    3.060567    0.809277
Cl       1.494736   -1.877045   -0.064162
Pd      -0.383600   -0.108258   -0.139087
C       -2.752162   -0.090062   -0.363943
C       -1.986151    1.156575   -0.220605
H       -3.162761   -0.226203   -1.369390
H       -1.923062   -0.986678   -0.394261
H       -2.058630    1.693255    0.727046
H       -1.863714    1.791464   -1.099149
C       -3.707753   -0.500430    0.758892
H       -3.246896   -0.376500    1.742970
H       -4.599931    0.132320    0.711031
H       -4.024250   -1.540673    0.649236

21
Pd-B-c_058, G=-537.241447 a.u.
C        2.597230   -1.313452    0.159596
H        3.379668   -2.054333    0.237816
C        2.713074   -0.006048    0.351456
H        3.660678    0.454512    0.608541
O        1.618246    0.836356    0.287910
C        1.924563    2.224402   -0.018979
H        2.266267    2.310243   -1.053589
H        1.002310    2.782394    0.132330
H        2.690631    2.579600    0.675320
F        1.372801   -1.852895   -0.156709
Pd      -0.288924   -0.178444   -0.147889
C       -2.647432    0.041218   -0.368735
C       -1.769780    1.204331   -0.135656
H       -3.072244    0.026704   -1.377514
H       -1.910327   -0.913078   -0.472762
H       -1.801555    1.677608    0.847607
H       -1.595761    1.892570   -0.964316
C       -3.640418   -0.355005    0.726923
H       -3.169406   -0.355720    1.714031
H       -4.463603    0.366638    0.735590
H       -4.060767   -1.346170    0.539320

29
Pd-B-c_059, G=-858.596593 a.u.
C       -2.341354    1.435716    0.219407
H       -3.102186    2.207015    0.318081
C       -2.623161    0.125916    0.232801
H       -3.658587   -0.181436    0.355485
O       -1.064505    1.907678    0.093835
C       -1.773996   -2.165100   -1.377261
H       -1.790830   -1.562634   -2.288994
H       -1.035995   -2.964396   -1.496044
H       -2.761155   -2.613768   -1.221858
C       -0.918383    3.343481   -0.035842
H       -1.350822    3.678282   -0.982609
H       -1.400094    3.842250    0.809541
H        0.152166    3.542486   -0.020866
C       -1.435824   -2.219721    1.517937
H       -0.693730   -3.019618    1.433816
H       -1.239807   -1.651579    2.430789
H       -2.434051   -2.666874    1.577505
P       -1.315181   -1.110147    0.056948
Pd       0.538887    0.210927   -0.135332
C        3.011168   -0.044744   -0.406382
C        2.002581   -1.167677   -0.330227
H        3.461205    0.009188   -1.403601
H        2.459769    0.960189   -0.345564
H        2.067408   -1.799413    0.557944
H        1.861720   -1.751872   -1.240693
C        4.065167   -0.020917    0.708730
H        3.596191   -0.035640    1.698054
H        4.714169   -0.898283    0.625598
H        4.692390    0.872536    0.638793

21
Pd-B-c_060, G=-835.840272 a.u.
C        2.629177   -0.916717    0.239291
H        3.578576   -1.433245    0.365814
C        2.624544    0.404110    0.440078
H        3.477259    1.010008    0.730168
O        1.416408    1.135114    0.376147
C        1.564456    2.443710   -0.193672
H        1.842007    2.377353   -1.251245
H        0.606063    2.950612   -0.082152
H        2.336900    2.992742    0.358150
S        1.244298   -1.908315   -0.188736
Pd      -0.318753   -0.076552   -0.113987
C       -2.644872    0.013135   -0.369981
C       -1.931613    1.268710   -0.131004
H       -3.049291   -0.079448   -1.382378
H       -1.802715   -0.913006   -0.455996
H       -2.051519    1.738049    0.845677
H       -1.838847    1.967523   -0.961912
C       -3.598874   -0.505072    0.707459
H       -3.148899   -0.417091    1.700680
H       -4.520782    0.086969    0.691804
H       -3.863061   -1.554199    0.542353

25
Pd-B-c_061, G=-875.506905 a.u.
C       -2.696241   -0.003377   -0.450612
H       -3.737378   -0.219796   -0.665743
C       -2.318528    1.254741   -0.216716
H       -3.017474    2.086399   -0.233118
O       -1.021770    1.604518    0.086807
C       -0.728125    3.026548    0.059482
H       -1.470933    3.559490    0.658685
H        0.258029    3.145073    0.503489
H       -0.730911    3.384596   -0.973275
S       -1.549232   -1.360755   -0.548010
C       -2.068326   -2.394088    0.885131
H       -3.094893   -2.729677    0.722938
H       -1.403898   -3.261308    0.899239
H       -1.987096   -1.836601    1.818788
Pd       0.460531   -0.041629    0.079047
C        2.771286   -0.491654    0.370768
C        2.267086    0.872623    0.520092
H        3.066402   -0.953324    1.317894
H        1.772691   -1.205891    0.149993
H        2.502317    1.592458   -0.265014
H        2.192457    1.290855    1.524063
C        3.703370   -0.817937   -0.796970
H        3.352518   -0.362617   -1.727397
H        4.699637   -0.423115   -0.572149
H        3.792831   -1.896811   -0.947910

21
Pd-B-c_062, G=-1101.781249 a.u.
C        2.584718   -1.336790    0.161147
H        3.480393   -1.953351    0.246551
C        2.769233    0.086842    0.194626
H        3.776051    0.485184    0.301253
S        1.141809   -2.144210    0.004810
P        1.410146    1.078091    0.067070
C        1.860472    2.849348    0.128762
H        2.940684    2.973483    0.241836
H        1.527197    3.339723   -0.792880
H        1.344207    3.325244    0.970115
Pd      -0.459796   -0.172973   -0.142609
C       -2.890879    0.016617   -0.366930
C       -1.991848    1.205234   -0.293044
H       -3.346889   -0.081364   -1.357932
H       -2.236371   -0.958778   -0.349690
H       -2.046075    1.809509    0.613251
H       -1.859184    1.792627   -1.201520
C       -3.896491   -0.161300    0.778605
H       -3.404766   -0.095251    1.754108
H       -4.655697    0.624718    0.722034
H       -4.401269   -1.128683    0.710894

25
Pd-B-c_063, G=-1203.693263 a.u.
C       -2.593857    1.435561    0.199832
H       -3.431435    2.118054    0.291444
C       -2.685851    0.107692    0.214778
H       -3.683365   -0.317219    0.328358
P       -1.273883   -1.036018    0.059557
C       -1.706204   -2.121889   -1.360135
H       -0.939605   -2.895133   -1.469778
H       -2.675644   -2.604576   -1.196863
H       -1.744384   -1.533041   -2.280284
C       -1.384720   -2.118211    1.542148
H       -0.612846   -2.891714    1.483085
H       -1.220470   -1.527193    2.446904
H       -2.366423   -2.600689    1.596357
Cl      -1.077964    2.320172    0.026199
Pd       0.580875    0.290748   -0.150513
C        3.028620   -0.012691   -0.397770
C        2.023900   -1.130867   -0.308229
H        3.486050    0.023752   -1.392373
H        2.473730    0.998178   -0.370211
H        2.067345   -1.742069    0.594846
H        1.870477   -1.724287   -1.210191
C        4.067053    0.047860    0.730745
H        3.585731    0.050616    1.713998
H        4.726711   -0.823489    0.673984
H        4.683849    0.946997    0.647387

25
Pd-B-c_064, G=-1141.924487 a.u.
C       -2.421560    1.554438    0.202655
H       -3.247941    2.260018    0.302664
C       -2.704191    0.226603    0.232140
H       -3.724536   -0.135085    0.352256
P       -1.349742   -0.932508    0.065834
C       -1.748105   -2.048404   -1.350124
H       -0.980141   -2.822025   -1.448375
H       -2.723231   -2.526968   -1.202140
H       -1.775816   -1.460069   -2.270960
C       -1.415749   -2.070709    1.517999
H       -0.648176   -2.845404    1.425356
H       -1.229784   -1.497244    2.429817
H       -2.400251   -2.547499    1.590272
S       -0.860272    2.305096    0.019488
Pd       0.526707    0.296062   -0.146785
C        2.974673   -0.090667   -0.404218
C        1.949237   -1.196137   -0.310324
H        3.446272   -0.061228   -1.393305
H        2.449888    0.936223   -0.370084
H        2.026204   -1.817592    0.584939
H        1.829564   -1.801753   -1.210455
C        4.017970   -0.050885    0.719547
H        3.531177   -0.048126    1.700769
H        4.665521   -0.932959    0.664991
H        4.649543    0.841518    0.650992

29
Pd-B-c_065, G=-1181.584559 a.u.
C       -2.608674    0.978036    0.037586
H       -3.516716    1.572322    0.121177
C       -2.614865   -0.346465    0.229626
H       -3.556831   -0.844795    0.459863
P       -1.098538   -1.356458    0.135210
C       -1.417295   -2.606624   -1.176346
H       -0.574500   -3.302806   -1.226194
H       -2.331129   -3.170274   -0.959966
H       -1.519258   -2.110232   -2.144868
C       -1.078473   -2.317289    1.703515
H       -0.231066   -3.009571    1.693151
H       -0.966682   -1.639854    2.554076
H       -2.004191   -2.891759    1.816896
S       -1.174572    1.896299   -0.504990
C       -1.097866    3.226414    0.761217
H       -0.277429    3.884681    0.466782
H       -2.033179    3.790831    0.743084
H       -0.913693    2.813037    1.753587
Pd       0.592132    0.138930   -0.234648
C        3.052220    0.059491   -0.384609
C        2.187012   -1.147713   -0.155171
H        3.533173    0.022729   -1.367872
H        2.377800    0.997470   -0.507302
H        2.275131   -1.617958    0.825374
H        2.139577   -1.874183   -0.966731
C        4.037984    0.408398    0.738310
H        3.529596    0.474026    1.705798
H        4.806965   -0.367101    0.808977
H        4.535339    1.363239    0.544899

17
Pd-B-c_066, G=-1180.975714 a.u.
C        2.666318    0.886243    0.232282
H        3.513440    1.560477    0.359354
C        2.963614   -0.416471    0.194353
H        3.950666   -0.849219    0.276952
S        1.125254    1.706975    0.110849
Cl       1.713616   -1.662718   -0.007001
Pd      -0.324673   -0.089309   -0.138897
C       -2.807717   -0.254872   -0.380233
C       -2.004399    1.019256   -0.258693
H       -3.275121   -0.337797   -1.368278
H       -2.088114   -1.146761   -0.381198
H       -2.160168    1.591022    0.657957
H       -1.975292    1.658688   -1.141611
C       -3.811694   -0.515300    0.749547
H       -3.320914   -0.459212    1.726891
H       -4.608263    0.236204    0.726564
H       -4.273545   -1.503705    0.654535

21
Pd-B-c_067, G=-1158.860072 a.u.
C       -2.774786    0.152068   -0.517821
C       -2.371298    1.409888   -0.253195
S       -1.638230   -1.215945   -0.560427
S       -0.774980    1.985692    0.170006
C       -2.140925   -2.165126    0.934571
H       -3.170797   -2.510883    0.814661
H       -1.476900   -3.030467    1.011141
H       -2.051290   -1.542280    1.825945
H       -3.798827   -0.075560   -0.798816
H       -3.118056    2.203297   -0.306752
Pd       0.433986    0.002235    0.058179
C        2.838868   -0.527666    0.358874
C        2.237237    0.846384    0.497353
H        3.220538   -0.900739    1.316463
H        1.995206   -1.284839    0.134591
H        2.529534    1.571974   -0.263522
H        2.233918    1.275985    1.499426
C        3.862782   -0.700612   -0.769537
H        3.452728   -0.349870   -1.722427
H        4.763511   -0.116082   -0.552770
H        4.157159   -1.748918   -0.888887

21
Pd-B-c_068, G=-1220.613913 a.u.
C       -2.730039    0.170502   -0.420990
H       -3.683103    0.649760   -0.632953
C       -2.716213   -1.130611   -0.143908
H       -3.610499   -1.742390   -0.112505
S       -1.306531    1.229724   -0.607846
C       -1.657329    2.500571    0.678698
H       -0.839812    3.223039    0.631191
H       -2.594388    2.999245    0.420125
H       -1.715096    2.048333    1.668710
Cl      -1.273192   -2.061126    0.215542
Pd       0.488482   -0.148900    0.105642
C        2.886840    0.013262    0.418911
C        2.031415    1.182749    0.076696
H        3.291943    0.088780    1.433599
H        2.178637   -0.919634    0.556369
H        2.134826    1.600894   -0.925599
H        1.867211    1.932203    0.851791
C        3.928690   -0.420169   -0.619346
H        3.483623   -0.518989   -1.614005
H        4.723465    0.330469   -0.670074
H        4.381579   -1.376589   -0.345229

23
Pd-B-c_069, G=-1035.965048 a.u.
C        1.976054   -0.811192   -0.025078
C        2.065980    0.571732    0.075630
C        3.308859    1.188939    0.185279
C        4.455013    0.391465    0.191636
C        4.354812   -0.998211    0.089835
C        3.105688   -1.612404   -0.019995
H        3.376841    2.268766    0.263714
H        5.427631    0.864510    0.276671
H        5.249783   -1.611394    0.095312
H        2.995784   -2.688651   -0.100757
F        0.743621   -1.411413   -0.133436
Cl       0.600815    1.581495    0.067029
Pd      -1.224235   -0.085918   -0.159638
C       -3.611180   -0.315793   -0.289105
C       -2.938871    0.997586   -0.197200
H       -4.056641   -0.488753   -1.274226
H       -2.735962   -1.133156   -0.330931
H       -3.019690    1.549133    0.741367
H       -2.903250    1.626336   -1.088170
C       -4.502851   -0.753406    0.877328
H       -4.010670   -0.592926    1.840878
H       -5.426856   -0.166847    0.858053
H       -4.769632   -1.809786    0.792889

25
Pd-B-c_070, G=-1012.641761 a.u.
C       -4.295601    1.024284    0.107468
C       -4.830933   -0.286197    0.169193
C       -4.134332   -1.473678    0.167403
C       -2.985854    1.447599    0.031624
C       -2.733232   -1.651207    0.103686
C       -1.749516    0.722663   -0.009789
C       -1.740418   -0.708445    0.029115
H       -5.031455    1.824454    0.121864
H       -5.913961   -0.354928    0.224028
H       -4.715047   -2.389969    0.220705
H       -2.846132    2.524817   -0.004579
H       -2.372446   -2.676665    0.114116
F       -0.489705   -1.282478   -0.016563
S       -0.320149    1.656352   -0.106110
Pd       1.464443   -0.008624   -0.154632
C        3.835179   -0.074777   -0.248012
C        3.092361   -1.319846   -0.212708
H        4.274183    0.154172   -1.223573
H        2.949070    0.843355   -0.274326
H        3.086064   -1.899229    0.711222
H        2.984437   -1.897724   -1.130581
C        4.701971    0.327901    0.943680
H        4.205710    0.105667    1.892381
H        5.638399   -0.238656    0.900634
H        4.948804    1.392281    0.918030

23
Pd-B-c_071, G=-974.218818 a.u.
C        1.984381   -0.784019   -0.008852
C        1.928408    0.608235    0.060857
C        3.172242    1.260762    0.175282
C        4.367536    0.546412    0.214335
C        4.367598   -0.849812    0.140778
C        3.152673   -1.526701    0.027012
H        3.182536    2.345398    0.233197
H        5.306557    1.085652    0.303169
H        5.298136   -1.408033    0.171151
H        3.098173   -2.609014   -0.033510
F        0.797054   -1.496450   -0.122885
S        0.428693    1.559008    0.013455
Pd      -1.117926   -0.150953   -0.163919
C       -3.632690   -0.303941   -0.283394
C       -2.787529    0.951645   -0.203129
H       -4.153843   -0.367939   -1.245755
H       -2.942100   -1.209563   -0.318405
H       -2.891033    1.528983    0.718003
H       -2.795220    1.592738   -1.085940
C       -4.588444   -0.528028    0.894931
H       -4.048087   -0.493241    1.846908
H       -5.356042    0.253250    0.912673
H       -5.092087   -1.497807    0.822556

27
Pd-B-c_072, G=-1013.866654 a.u.
C        1.938575   -0.883917    0.311381
C        1.958373    0.423109   -0.175604
C        3.170243    0.933055   -0.660043
C        4.320158    0.143482   -0.628662
C        4.266343   -1.158662   -0.124921
C        3.063366   -1.688335    0.350200
H        3.204281    1.941149   -1.062071
H        5.255697    0.544223   -1.004608
H        5.160775   -1.773026   -0.105963
H        2.991803   -2.698600    0.738659
F        0.749575   -1.408906    0.765483
S        0.481544    1.447946   -0.214674
C        0.518462    2.225509    1.458022
H        1.407652    2.856882    1.516320
H       -0.378639    2.843563    1.539043
H        0.531085    1.467807    2.241971
Pd      -1.185376   -0.232474   -0.061660
C       -3.532674   -0.618146   -0.580476
C       -2.819474    0.671245   -0.829851
H       -3.788367   -1.125140   -1.516777
H       -2.758016   -1.372268   -0.134016
H       -3.101330    1.522292   -0.206954
H       -2.608172    0.944274   -1.864312
C       -4.694342   -0.584751    0.420673
H       -4.398552   -0.106204    1.359341
H       -5.527724   -0.018904   -0.007025
H       -5.048248   -1.594738    0.643859

29
Pd-B-c_073, G=-1069.436342 a.u.
C        4.660496    0.165639    0.618256
C        4.152339   -1.099128    0.708374
C        2.869740   -1.552193    0.278149
C        4.000633    1.301717    0.063036
C        1.766717   -0.841605   -0.101204
C        2.686464    1.480109   -0.263452
C        1.531179    0.601442   -0.117447
H        5.687976    0.316223    0.937679
H        4.804876   -1.876645    1.095619
H        2.748829   -2.632120    0.274665
H        4.639377    2.163828   -0.115657
H        2.449479    2.448670   -0.689482
N        0.309536    1.092946   -0.092131
C        0.131199    2.550230   -0.062815
H        0.286430    2.987863   -1.058004
H       -0.885169    2.778486    0.248943
H        0.819250    3.025314    0.645288
Cl       0.393736   -1.858836   -0.593828
Pd      -1.403774   -0.110170   -0.193663
C       -3.789040   -0.065316   -0.017079
C       -2.956351    1.160289    0.097907
H       -4.383761   -0.079169   -0.935946
H       -3.053786   -0.972428   -0.244756
H       -2.887095    1.621023    1.084850
H       -2.999495    1.877621   -0.722283
C       -4.579673   -0.504538    1.219839
H       -3.948003   -0.510373    2.113211
H       -5.406004    0.193597    1.386485
H       -5.001760   -1.504336    1.086498

29
Pd-B-c_074, G=-709.079346 a.u.
C        4.733562   -0.135516    0.167662
C        4.177888   -1.382051    0.084190
C        2.794768   -1.705608   -0.003864
C        4.042843    1.111415    0.184577
C        1.708352   -0.888634   -0.027220
C        2.705800    1.404320    0.124882
C        1.535681    0.553477    0.024529
H        5.816562   -0.077449    0.228235
H        4.851635   -2.233873    0.083589
H        2.548498   -2.762774   -0.062615
H        4.689010    1.983183    0.257622
H        2.482295    2.462879    0.159074
N        0.310599    1.049976   -0.021479
C        0.117248    2.503028    0.026438
H        0.607900    3.000245   -0.819926
H       -0.945805    2.724695   -0.026127
H        0.504929    2.928108    0.961011
F        0.522161   -1.577759   -0.120919
Pd      -1.349824   -0.201255   -0.161538
C       -3.742800   -0.314952   -0.265580
C       -2.984713    0.967495   -0.201171
H       -4.223800   -0.461174   -1.237925
H       -2.949187   -1.188622   -0.296299
H       -3.062498    1.541293    0.724387
H       -2.966251    1.587147   -1.098935
C       -4.661528   -0.649099    0.914633
H       -4.142386   -0.525002    1.869802
H       -5.525647    0.022547    0.902208
H       -5.029577   -1.676710    0.850825

37
Pd-B-c_075, G=-743.750178 a.u.
C       -3.908515    0.949915   -0.937267
C       -2.622498    1.402696   -0.500643
C       -1.571960    0.717293    0.043522
C       -4.524330   -0.236618   -0.660771
C       -1.500659   -0.742190    0.229151
C       -3.985856   -1.307027    0.116404
C       -2.697953   -1.517908    0.514572
H       -4.485185    1.686552   -1.490706
H       -2.471200    2.465594   -0.652532
H       -5.544406   -0.364492   -1.012365
H       -4.697193   -2.078067    0.404369
C       -0.170102   -2.749982    0.387474
H       -0.879971   -3.298999   -0.242526
H        0.840255   -3.042300    0.108255
H       -0.330389   -3.041997    1.434107
H       -2.522443   -2.425287    1.083913
C       -0.153421    2.753282   -0.156994
H       -0.212961    2.687593   -1.245196
H       -0.883485    3.486823    0.210614
H        0.842376    3.100927    0.125141
C       -0.288093    1.517806    1.931098
H       -0.383079    0.528224    2.379546
H        0.677570    1.942066    2.214100
H       -1.092754    2.165891    2.301983
N       -0.312144   -1.303420    0.214883
N       -0.351761    1.411862    0.438961
Pd       1.290065   -0.042691   -0.136733
C        3.599194    0.024795   -0.769779
C        2.848453   -1.252387   -0.628364
H        3.845371    0.255057   -1.811067
H        2.837613    0.914582   -0.541592
H        3.131859   -1.893632    0.208442
H        2.626695   -1.805053   -1.541974
C        4.772801    0.267285    0.184775
H        4.490226    0.057531    1.221080
H        5.600368   -0.396651   -0.084478
H        5.132700    1.298569    0.124636

27
Pd-B-c_076, G=-645.786360 a.u.
C        4.176000   -0.991142    0.123132
C        3.018877   -1.689453    0.016767
C        1.757438   -0.980010   -0.024649
C        1.773807    0.541950    0.053897
C        3.061481    1.206278    0.166257
C        4.194510    0.463437    0.197888
H        5.126300   -1.515986    0.154724
H        2.985137   -2.771992   -0.040396
H        3.119543    2.285621    0.224082
H        5.157525    0.957685    0.281585
O        0.669207   -1.571079   -0.121828
N        0.599647    1.103027    0.010751
C        0.401202    2.546957    0.071821
H       -0.127690    2.856683   -0.835087
H       -0.247106    2.765650    0.926075
H        1.324653    3.119523    0.164045
Pd      -1.052212   -0.179312   -0.160160
C       -3.433824   -0.320505   -0.291379
C       -2.717271    0.978295   -0.210374
H       -3.892793   -0.484885   -1.271346
H       -2.606557   -1.181150   -0.320054
H       -2.823132    1.544468    0.716800
H       -2.706209    1.603173   -1.104368
C       -4.348946   -0.705498    0.875837
H       -3.848934   -0.560699    1.838195
H       -5.243386   -0.074999    0.853778
H       -4.666436   -1.749153    0.803499

29
Pd-B-c_077, G=-684.695612 a.u.
C        4.019250   -1.472802    0.067262
C        2.661383   -1.757493   -0.021863
C        1.514762   -0.925570   -0.043599
C        4.664757   -0.241746    0.164983
C        1.522004    0.560878    0.028860
C        4.044127    1.008467    0.193696
C        2.698361    1.353376    0.135655
H        4.667941   -2.347631    0.059057
H        2.390623   -2.808382   -0.089399
H        5.749919   -0.253837    0.224659
H        4.718019    1.860513    0.274819
O        0.375326   -1.504421   -0.134201
N        0.304011    1.116999   -0.014550
H        2.521203    2.421905    0.180242
C        0.151971    2.561464    0.044129
H        0.553747    2.976805    0.981143
H        0.664233    3.059984   -0.793017
H       -0.906148    2.812669   -0.010033
Pd      -1.269646   -0.166905   -0.159585
C       -3.660696   -0.379939   -0.273279
C       -2.964487    0.944977   -0.195916
H       -4.148281   -0.542252   -1.240523
H       -2.843706   -1.225261   -0.300667
H       -3.120606    1.508846    0.726962
H       -3.027150    1.576350   -1.084338
C       -4.572666   -0.754708    0.899665
H       -4.056581   -0.610149    1.854230
H       -5.464379   -0.118279    0.894320
H       -4.898401   -1.798695    0.841356

33
Pd-B-c_078, G=-724.339559 a.u.
C       -4.160718    1.066660   -0.296475
C       -2.805884    1.480190   -0.168215
C       -1.658623    0.758012    0.044206
C       -4.696703   -0.175524   -0.091512
C       -1.496994   -0.701852    0.113078
C       -3.982156   -1.340720    0.292748
C       -2.632508   -1.557040    0.386139
H       -4.851961    1.864843   -0.553504
H       -2.670866    2.549631   -0.280439
H       -5.773158   -0.279045   -0.192538
H       -4.599324   -2.202304    0.537656
O       -0.454245    1.407482    0.170572
N       -0.281847   -1.207076   -0.008326
H       -2.360985   -2.554791    0.709343
C       -0.087272   -2.658844    0.013358
H        0.926022   -2.887030   -0.310057
H       -0.219736   -3.065403    1.025076
H       -0.783897   -3.165706   -0.664860
C       -0.393632    2.846399    0.267417
H       -1.046074    3.196005    1.071871
H        0.643760    3.074699    0.506347
H       -0.667887    3.307282   -0.685812
Pd       1.345353    0.062193   -0.134793
C        3.729017    0.174660   -0.390194
C        2.965407   -1.106465   -0.389741
H        4.143416    0.410647   -1.375396
H        2.941657    1.051751   -0.282615
H        3.110780   -1.762826    0.470359
H        2.890630   -1.643264   -1.336584
C        4.731335    0.397305    0.747169
H        4.279473    0.185157    1.720977
H        5.586266   -0.272787    0.612512
H        5.104903    1.425239    0.753986

37
Pd-B-c_079, G=-1030.388197 a.u.
C       -4.103464    0.515813   -0.947981
C       -2.851584    1.108287   -0.579605
C       -1.719862    0.550411   -0.049231
C       -4.586850   -0.702002   -0.566053
C       -1.496002   -0.877719    0.214501
C       -3.928272   -1.647781    0.282280
C       -2.615054   -1.716627    0.639935
H       -4.764522    1.153205   -1.529835
H       -2.806369    2.174600   -0.786871
H       -5.599586   -0.955761   -0.868119
H       -4.565149   -2.435003    0.680409
C       -0.053999   -2.787308    0.433025
H       -0.818040   -3.402853   -0.055001
H        0.919149   -3.074359    0.041652
H       -0.063759   -3.002301    1.510312
H       -2.348377   -2.530039    1.307627
C       -0.420074    3.155767   -0.660509
H       -0.474066    2.949185   -1.733133
H       -1.300072    3.728464   -0.349968
H        0.467562    3.769772   -0.476539
C       -0.422532    2.105257    2.044597
H       -0.408399    1.224455    2.692534
H        0.416632    2.749849    2.324987
H       -1.360282    2.649858    2.194342
N       -0.270547   -1.358521    0.178839
P       -0.219947    1.586784    0.281361
Pd       1.393901   -0.101950   -0.162178
C        3.707608   -0.212701   -0.709198
C        2.926594   -1.453448   -0.581973
H        3.988357    0.015249   -1.741950
H        2.948202    0.732169   -0.519954
H        3.130474   -2.082831    0.284705
H        2.686794   -2.001584   -1.492353
C        4.837180    0.038383    0.293670
H        4.510969   -0.171542    1.316848
H        5.678084   -0.622344    0.059769
H        5.193847    1.071419    0.247674

27
Pd-B-c_080, G=-968.758151 a.u.
C        1.892052   -0.864759   -0.007398
C        1.745537    0.629215    0.028375
C        2.952709    1.420420    0.223798
C        4.157703    0.814731    0.366664
C        4.290031   -0.622944    0.318972
C        3.201814   -1.425501    0.145730
H        2.883797    2.497827    0.290375
H        5.047103    1.415641    0.529270
H        5.276533   -1.062621    0.429739
H        3.299250   -2.505487    0.116325
N        0.546586    1.135936   -0.112666
C        0.323438    2.580300   -0.163269
H        1.196543    3.143437   -0.496896
H       -0.501518    2.776321   -0.848808
H        0.023740    2.928708    0.833268
S        0.580285   -1.870238   -0.256566
Pd      -1.134392   -0.123304   -0.211300
C       -3.518203   -0.125850   -0.123583
C       -2.762660    1.142002   -0.087053
H       -4.066509   -0.265523   -1.060607
H       -2.716072   -1.026021   -0.255669
H       -2.749167    1.692594    0.854097
H       -2.793860    1.773714   -0.974950
C       -4.321475   -0.525958    1.117502
H       -3.730703   -0.403712    2.030203
H       -5.206321    0.114115    1.191568
H       -4.657127   -1.564696    1.057198

29
Pd-B-c_081, G=-1007.668626 a.u.
C        4.753828    0.156929    0.147779
C        4.252930   -1.114840   -0.063177
C        2.918354   -1.547192   -0.092426
C        3.984084    1.309928    0.369447
C        1.695094   -0.872275   -0.003172
C        2.614891    1.488502    0.331501
C        1.526113    0.594746    0.041701
H        5.834236    0.273770    0.173664
H        4.987988   -1.906683   -0.195990
H        2.801834   -2.621902   -0.210988
H        4.549326    2.211336    0.601926
H        2.306896    2.501239    0.562681
N        0.299885    1.085218   -0.145591
C        0.104295    2.530959   -0.206480
H        0.837488    3.009965   -0.869806
H       -0.890343    2.737431   -0.595451
H        0.182446    3.000054    0.786466
S        0.279887   -1.874519    0.005193
Pd      -1.355577   -0.137929   -0.158881
C       -3.734117   -0.144425   -0.228614
C       -2.981980    1.136836   -0.269580
H       -4.240433   -0.371614   -1.172664
H       -2.953192   -1.052596   -0.203618
H       -3.072021    1.779296    0.607953
H       -3.002621    1.687778   -1.210782
C       -4.630604   -0.397026    0.987620
H       -4.091686   -0.185371    1.916494
H       -5.507015    0.258826    0.943101
H       -4.981074   -1.433880    1.023968

33
Pd-B-c_082, G=-1047.325605 a.u.
C       -4.503218    0.464475   -0.933068
C       -3.952627   -0.724722   -1.314006
C       -2.721737   -1.296285   -0.858697
C       -3.951745    1.395933    0.002681
C       -1.673429   -0.729904   -0.184714
C       -2.683947    1.481200    0.496855
C       -1.502336    0.679445    0.187741
H       -5.489608    0.705809   -1.320234
H       -4.534414   -1.354587   -1.981670
H       -2.594139   -2.345854   -1.113551
H       -4.641263    2.160899    0.353256
H       -2.510578    2.285415    1.204849
N       -0.293561    1.174055    0.338431
C       -0.132666    2.588479    0.693997
H       -0.328351    2.751860    1.762430
H        0.891739    2.891949    0.491283
H       -0.804374    3.228689    0.110986
S       -0.289455   -1.844415    0.163610
C       -0.534833   -2.161763    1.961820
H        0.296342   -2.797104    2.276953
H       -0.522521   -1.229663    2.528819
H       -1.477285   -2.693828    2.104894
Pd       1.395747   -0.044644    0.096662
C        3.758379    0.060201   -0.225194
C        2.952263    1.285338   -0.017460
H        4.414368   -0.162066    0.622407
H        3.015220   -0.882563   -0.140649
H        2.826277    1.948617   -0.874384
H        3.065680    1.806274    0.933529
C        4.445653   -0.123155   -1.581758
H        3.754299    0.077251   -2.405836
H        5.283792    0.576737   -1.658392
H        4.838110   -1.137407   -1.697085

27
Pd-B-c_083, G=-1030.975374 a.u.
C        1.998937   -0.774607   -0.020140
C        1.695391    0.612933   -0.029621
C        2.813012    1.442781    0.284007
C        4.078843    0.923622    0.531717
C        4.322483   -0.451146    0.503436
C        3.254156   -1.306473    0.227269
H        2.670686    2.515290    0.332215
H        4.889103    1.612101    0.759755
H        5.310535   -0.854519    0.699869
H        3.391179   -2.383346    0.207816
N        0.459416    1.099810   -0.353383
C        0.288237    2.541107   -0.348764
H        1.028784    3.027386   -1.002362
H       -0.699067    2.793673   -0.736441
H        0.384789    2.991628    0.654724
Cl       0.674253   -1.935081   -0.342971
Pd      -1.144251   -0.148087   -0.239183
C       -3.567696   -0.118715   -0.003282
C       -2.700985    1.110211   -0.017515
H       -4.220446   -0.169002   -0.882093
H       -2.889935   -1.046105   -0.176698
H       -2.645069    1.668148    0.919164
H       -2.802079    1.763449   -0.885854
C       -4.330075   -0.399410    1.296190
H       -3.654237   -0.372168    2.157047
H       -5.103776    0.361308    1.446158
H       -4.816979   -1.379952    1.273506

35
Pd-B-c_084, G=-705.268803 a.u.
C       -3.001688   -1.210021    0.164690
C       -1.783153   -0.548318    0.059336
C       -1.694979    0.873965    0.003053
C       -2.936884    1.573530    0.062812
C       -4.147024    0.899073    0.168559
C       -4.202349   -0.497400    0.221087
H       -3.027387   -2.296750    0.203975
H       -2.934445    2.657118    0.024781
H       -5.068336    1.476552    0.210973
H       -5.149758   -1.020655    0.303641
C       -0.404738    2.899509   -0.157990
H        0.641360    3.208310   -0.243522
H       -0.943975    3.321028   -1.025177
H       -0.818731    3.385592    0.743676
C       -0.324512   -2.128104    1.231167
H        0.637805   -2.642787    1.183778
H       -0.343459   -1.465727    2.097685
H       -1.126139   -2.871697    1.330969
N       -0.476023    1.456739   -0.100603
N       -0.512409   -1.314265   -0.001559
C       -0.484576   -2.197514   -1.200165
H        0.477530   -2.712430   -1.250472
H       -1.289971   -2.942184   -1.151203
H       -0.619357   -1.585254   -2.092860
Pd       1.092521    0.092488   -0.149692
C        3.464056    0.285459   -0.280914
C        2.814482   -1.052014   -0.212846
H        3.927255    0.488287   -1.252400
H        2.610811    1.126252   -0.289278
H        2.994747   -1.620082    0.702904
H        2.885490   -1.669352   -1.110329
C        4.368874    0.692988    0.886133
H        3.873847    0.505934    1.844362
H        5.293113    0.105282    0.858724
H        4.637593    1.753854    0.841227

29
Pd-B-c_085, G=-684.695612 a.u.
C        4.019253   -1.472797    0.067252
C        2.661387   -1.757490   -0.021873
C        1.514763   -0.925570   -0.043596
C        4.664758   -0.241740    0.164986
C        1.522003    0.560877    0.028863
C        4.044124    1.008471    0.193714
C        2.698357    1.353376    0.135672
H        4.667947   -2.347624    0.059037
H        2.390630   -2.808379   -0.089418
H        5.749920   -0.253830    0.224663
H        4.718013    1.860518    0.274850
O        0.375329   -1.504424   -0.134196
N        0.304010    1.116997   -0.014564
C        0.151970    2.561462    0.044108
H        0.664258    3.059979   -0.793023
H       -0.906147    2.812667   -0.010087
H        0.553718    2.976805    0.981133
H        2.521196    2.421905    0.180272
Pd      -1.269647   -0.166909   -0.159586
C       -3.660698   -0.379938   -0.273273
C       -2.964482    0.944975   -0.195921
H       -4.148288   -0.542253   -1.240513
H       -2.843712   -1.225262   -0.300658
H       -3.120596    1.508851    0.726954
H       -3.027145    1.576344   -1.084346
C       -4.572666   -0.754694    0.899677
H       -4.056579   -0.610128    1.854241
H       -5.464377   -0.118263    0.894329
H       -4.898404   -1.798681    0.841378

31
Pd-B-c_086, G=-685.863683 a.u.
C       -3.104906    1.277362    0.197940
C       -1.866117    0.692157   -0.003868
C       -1.671041   -0.719813   -0.019021
C       -2.825710   -1.498530    0.237947
C       -4.075940   -0.910780    0.441698
C       -4.232222    0.471175    0.419257
H       -3.210694    2.356893    0.197937
H       -2.740005   -2.578350    0.265528
H       -4.934571   -1.552467    0.624621
H       -5.202466    0.930530    0.580557
C       -0.264989   -2.673972   -0.236654
H        0.747214   -2.940151   -0.544851
H       -0.432374   -3.082670    0.775931
H       -0.961277   -3.189106   -0.918094
C       -0.790436    2.845860   -0.337894
H        0.219081    3.201628   -0.548794
H       -1.454839    3.103916   -1.170869
H       -1.159122    3.310993    0.584172
N       -0.434763   -1.238349   -0.311168
O       -0.693309    1.434923   -0.190933
Pd       1.096288    0.073158   -0.201384
C        3.541944    0.210195   -0.091233
C        2.742674   -1.069647   -0.107576
H        4.137465    0.332219   -1.003231
H        2.806571    1.098884   -0.175238
H        2.786072   -1.661904    0.809419
H        2.851580   -1.689845   -0.999610
C        4.372308    0.473456    1.169747
H        3.754484    0.375411    2.068457
H        5.188583   -0.253946    1.238167
H        4.811479    1.476987    1.163148

35
Pd-B-c_087, G=-991.927399 a.u.
C        3.199262    1.011486    0.163768
C        1.932085    0.424397    0.063925
C        1.759625   -1.002913    0.009802
C        2.965050   -1.772054    0.064330
C        4.206768   -1.163563    0.163057
C        4.351048    0.232344    0.214738
H        3.286648    2.096862    0.202188
H        2.909109   -2.854150    0.028106
H        5.094147   -1.792674    0.201450
H        5.331784    0.691072    0.292157
C        0.388778   -2.972721   -0.140498
H       -0.669504   -3.241159   -0.219924
H        0.904316   -3.416502   -1.010234
H        0.785885   -3.472704    0.760386
C        0.339697    2.487950    1.466190
H       -0.561036    3.108587    1.427308
H        0.307923    1.874983    2.370571
H        1.222339    3.136278    1.506186
N        0.516230   -1.530171   -0.086286
C        0.521652    2.562264   -1.419757
H       -0.380178    3.180926   -1.464276
H        1.398677    3.210809   -1.313770
H        0.608508    1.996522   -2.350907
P        0.408379    1.380274   -0.007666
Pd      -1.151815   -0.220776   -0.149517
C       -3.662733   -0.451608   -0.291660
C       -2.900454    0.858625   -0.219226
H       -4.159111   -0.574672   -1.261642
H       -2.925082   -1.327824   -0.288612
H       -3.094790    1.437092    0.688350
H       -2.991827    1.488803   -1.106952
C       -4.631881   -0.719994    0.866722
H       -4.119491   -0.627027    1.830660
H       -5.451678    0.006812    0.849720
H       -5.065810   -1.724538    0.807646

29
Pd-B-c_088, G=-1007.668641 a.u.
C        4.019557    1.294104   -0.027721
C        4.753247    0.122841    0.219172
C        4.224328   -1.151717    0.311025
C        2.655579    1.486710   -0.129853
C        2.891873   -1.569323    0.172819
C        1.535983    0.592715   -0.004820
C        1.690068   -0.876564   -0.015693
H        4.612494    2.199051   -0.152541
H        5.830717    0.228254    0.316889
H        4.935431   -1.957630    0.483659
H        2.381238    2.513052   -0.342556
H        2.756379   -2.647150    0.223498
S        0.278377   -1.860528   -0.231215
N        0.299731    1.087741    0.072011
C        0.108259    2.531424    0.179291
H        0.302380    3.045282   -0.774804
H       -0.922745    2.731746    0.462039
H        0.764514    2.970037    0.943541
Pd      -1.355176   -0.116442   -0.148464
C       -3.731705   -0.106331   -0.270175
C       -2.978255    1.167356   -0.132129
H       -4.212852   -0.213092   -1.248005
H       -2.952278   -1.013747   -0.334399
H       -3.085362    1.688724    0.821139
H       -2.980176    1.837601   -0.992047
C       -4.660555   -0.504364    0.881429
H       -4.146389   -0.412101    1.843288
H       -5.534850    0.155654    0.895732
H       -5.012829   -1.536200    0.779213

31
Pd-B-c_089, G=-1008.859267 a.u.
C       -1.926210   -0.574672   -0.281975
C       -1.638168    0.783421    0.059453
C       -2.733335    1.688036   -0.070929
C       -3.990162    1.259355   -0.480033
C       -4.243325   -0.078693   -0.800477
C       -3.190270   -0.986756   -0.705019
H       -2.585312    2.738948    0.146135
H       -4.788998    1.993344   -0.562957
H       -5.225450   -0.401070   -1.131581
H       -3.340490   -2.031168   -0.968277
N       -0.403020    1.156682    0.507460
C       -0.195790    2.556820    0.827157
H       -0.934012    2.908375    1.565260
H        0.791991    2.689411    1.269234
H       -0.266271    3.221407   -0.052118
S       -0.609968   -1.784466   -0.192276
C       -0.849660   -2.471227    1.500039
H       -1.808525   -2.993153    1.541656
H       -0.037325   -3.179038    1.687436
H       -0.822440   -1.666093    2.235933
Pd       1.165014   -0.088926    0.109614
C        3.581602   -0.069690   -0.090556
C        2.777481    1.150466    0.242359
H        4.213648   -0.391615    0.744877
H        2.853169   -0.983997   -0.176393
H        2.755860    1.933589   -0.517702
H        2.893811    1.548134    1.251657
C        4.349824   -0.047023   -1.416413
H        3.692443    0.250375   -2.239826
H        5.171113    0.675543   -1.358415
H        4.774850   -1.027959   -1.654591

31
Pd-B-c_090, G=-1070.645671 a.u.
C        1.963374   -0.901898    0.015150
C        1.813036    0.487855    0.052869
C        2.985228    1.254363    0.143872
C        4.242154    0.657785    0.192932
C        4.359084   -0.731845    0.152387
C        3.213411   -1.517575    0.063200
H        2.919355    2.336574    0.177442
H        5.127252    1.281675    0.262801
H        5.334008   -1.206842    0.189765
H        3.280751   -2.599646    0.030569
N        0.500220    1.169372    0.005102
C        0.447190    2.076332   -1.188532
H       -0.523804    2.572121   -1.213208
H        1.230864    2.839749   -1.137245
H        0.580348    1.484857   -2.095626
C        0.304164    1.966762    1.260625
H       -0.664608    2.465670    1.215673
H        0.331832    1.295800    2.120546
H        1.086977    2.725159    1.369734
Cl       0.562874   -1.985598   -0.096714
Pd      -1.203431   -0.192073   -0.155220
C       -3.587858   -0.224329   -0.289780
C       -2.822285    1.044106   -0.228392
H       -4.047893   -0.388151   -1.269503
H       -2.791989   -1.117732   -0.302165
H       -2.904837    1.627508    0.690100
H       -2.780313    1.650364   -1.133806
C       -4.519040   -0.555961    0.880888
H       -4.016727   -0.413137    1.842326
H       -5.390205    0.105732    0.844918
H       -4.874339   -1.588357    0.824909

31
Pd-B-c_091, G=-710.284517 a.u.
C        1.834939   -1.021878   -0.024760
C        1.812751    0.368130    0.058183
C        3.049864    1.017513    0.176132
C        4.237813    0.288915    0.207433
C        4.214500   -1.105287    0.121344
C        2.997280   -1.774541    0.003340
H        3.090327    2.099691    0.244168
H        5.182918    0.813894    0.299263
H        5.138742   -1.673128    0.145556
H        2.935028   -2.855195   -0.066371
N        0.545397    1.123686    0.023357
C        0.532739    2.052269   -1.152865
H       -0.420157    2.583476   -1.174025
H        1.344853    2.784103   -1.078576
H        0.651519    1.474411   -2.070514
C        0.378744    1.906657    1.290271
H       -0.572954    2.439211    1.254474
H        0.385681    1.223351    2.140653
H        1.188524    2.635714    1.405669
F        0.642260   -1.706660   -0.142471
Pd      -1.130201   -0.243799   -0.165325
C       -3.515635   -0.401587   -0.302445
C       -2.794468    0.897331   -0.205589
H       -3.974341   -0.548379   -1.285506
H       -2.694058   -1.256166   -0.336412
H       -2.902612    1.453215    0.727809
H       -2.783354    1.533124   -1.092140
C       -4.439109   -0.788043    0.857897
H       -3.939977   -0.662510    1.823455
H       -5.325672   -0.146389    0.841643
H       -4.769838   -1.826423    0.770878

33
Pd-B-c_092, G=-724.347714 a.u.
C       -3.915599   -1.623385   -0.030283
C       -2.659023   -1.756686    0.494342
C       -1.501473   -0.893726    0.419179
C       -4.459880   -0.558575   -0.800586
C       -1.547572    0.497579   -0.048222
C       -3.856132    0.631396   -1.112332
C       -2.570520    1.109700   -0.727238
H       -4.585874   -2.461909    0.143379
H       -2.431674   -2.682060    1.017535
H       -5.472329   -0.705387   -1.166977
H       -4.440695    1.333972   -1.700217
O       -0.403210   -1.379530    0.811055
N       -0.327138    1.253484    0.282830
C       -0.413496    1.698876    1.717595
H       -0.551842    0.832278    2.364800
H        0.515918    2.203183    1.987141
H       -1.255887    2.391218    1.840527
H       -2.392568    2.134121   -1.035569
C       -0.059778    2.434605   -0.579843
H        0.922252    2.827558   -0.316402
H       -0.055933    2.131851   -1.628304
H       -0.797143    3.231405   -0.421713
Pd       1.317774   -0.179699    0.241832
C        3.631136   -0.566380   -0.164208
C        3.017553    0.772156   -0.343224
H        4.305959   -0.611294    0.696315
H        2.769230   -1.301450    0.231107
H        2.931393    1.142516   -1.366443
H        3.287143    1.546187    0.377436
C        4.190198   -1.271845   -1.403472
H        3.479980   -1.235369   -2.235023
H        5.112547   -0.772008   -1.716286
H        4.425075   -2.319089   -1.194059

31
Pd-B-c_093, G=-685.882075 a.u.
C        4.083778   -1.229786    0.109560
C        2.839867   -1.831287   -0.015811
C        1.645644   -1.062552   -0.044644
C        1.797637    0.344522    0.061456
C        3.053132    0.943859    0.187117
C        4.207225    0.163535    0.212526
H        4.976205   -1.851616    0.127956
H        2.739992   -2.909946   -0.096013
H        3.138412    2.025518    0.266027
H        5.182203    0.631187    0.310473
O        0.471734   -1.635072   -0.163856
N        0.557748    1.162606    0.031604
C        0.397926    1.936568    1.293362
H        1.224307    2.648783    1.417778
H       -0.546596    2.485053    1.265894
H        0.395305    1.243773    2.135900
C        0.558828    2.090317   -1.132931
H        1.388880    2.805143   -1.056984
H        0.672382    1.508837   -2.048801
H       -0.385500    2.639153   -1.161162
Pd      -1.057029   -0.216867   -0.165097
C       -3.433125   -0.444489   -0.307794
C       -2.778728    0.893940   -0.196938
H       -3.900193   -0.608615   -1.284718
H       -2.586833   -1.274926   -0.343559
H       -2.961906    1.434804    0.734933
H       -2.850026    1.540307   -1.074136
C       -4.341669   -0.879785    0.846564
H       -3.844067   -0.731249    1.810224
H       -5.259479   -0.281621    0.840081
H       -4.620954   -1.935429    0.765382

35
Pd-B-c_094, G=-725.546473 a.u.
C       -3.033514    1.502469    0.078079
C       -1.810171    0.831575    0.014065
C       -1.767430   -0.572210    0.056993
C       -2.968194   -1.280080    0.163331
C       -4.191584   -0.615596    0.227525
C       -4.219615    0.776480    0.184717
H       -3.072492    2.584075    0.046105
H       -2.954976   -2.364613    0.196507
H       -5.111422   -1.184779    0.310085
H       -5.164149    1.308824    0.233861
C       -0.446625   -2.177761   -1.222999
H        0.519293   -2.683241   -1.269475
H       -1.240150   -2.932026   -1.176688
H       -0.584379   -1.566511   -2.116038
C       -0.597484    2.938510   -0.154079
H        0.448684    3.227562   -0.242419
H       -1.153752    3.281539   -1.030963
H       -1.023788    3.358255    0.761422
N       -0.479872   -1.297894   -0.011426
C       -0.284337   -2.124925    1.221661
H       -1.072900   -2.880190    1.312871
H        0.681457   -2.629117    1.162012
H       -0.306304   -1.475636    2.098040
O       -0.601588    1.498821   -0.092470
Pd       1.146807    0.113597   -0.151021
C        3.532934    0.290612   -0.273794
C        2.824003   -1.016975   -0.217900
H        3.993798    0.474356   -1.249525
H        2.700180    1.140343   -0.283088
H        2.944357   -1.599069    0.697823
H        2.833255   -1.626906   -1.122394
C        4.448862    0.652574    0.899774
H        3.948618    0.490113    1.859326
H        5.342587    0.021449    0.867130
H        4.769702    1.696748    0.847847

39
Pd-B-c_095, G=-1031.617791 a.u.
C        1.848861   -0.861437    0.029317
C        1.895133    0.543783    0.068927
C        3.137950    1.191975    0.165359
C        4.321202    0.461113    0.222200
C        4.270014   -0.933701    0.182534
C        3.043566   -1.589001    0.086815
H        3.183061    2.277334    0.196292
H        5.274899    0.974054    0.296636
H        5.185923   -1.515053    0.225998
H        3.025831   -2.673767    0.057150
N        0.559792   -1.570654   -0.071965
P        0.336750    1.498250   -0.007292
C        0.503676   -2.380988   -1.322654
H        1.270813   -3.165325   -1.336014
H       -0.478555   -2.855703   -1.393413
H        0.649189   -1.726759   -2.184519
C        0.348533   -2.447616    1.115547
H       -0.633406   -2.921475    1.035517
H        1.109814   -3.234907    1.183011
H        0.382325   -1.841931    2.023293
C        0.492170    2.654770   -1.429424
H       -0.408300    3.273525   -1.490600
H        1.363605    3.307593   -1.312530
H        0.590333    2.087453   -2.358544
C        0.307644    2.586951    1.475307
H        1.185537    3.241065    1.500923
H       -0.594423    3.205884    1.449820
H        0.287655    1.976923    2.382048
Pd      -1.210863   -0.134504   -0.146191
C       -3.692400   -0.363008   -0.294171
C       -2.938191    0.944272   -0.229705
H       -4.170486   -0.497314   -1.270578
H       -2.939454   -1.235927   -0.285175
H       -3.099366    1.529809    0.677767
H       -2.982757    1.564106   -1.126384
C       -4.661542   -0.635210    0.863755
H       -4.160229   -0.531630    1.831903
H       -5.488239    0.081477    0.831603
H       -5.083530   -1.642820    0.800888

33
Pd-B-c_096, G=-1047.313786 a.u.
C        4.217066   -1.353535    0.090828
C        2.892162   -1.708007    0.015527
C        1.672087   -0.941555   -0.015670
C        4.796837   -0.062642    0.164887
C        1.638944    0.503604    0.034956
C        4.123611    1.132764    0.177483
C        2.723319    1.354068    0.119627
H        4.917973   -2.184562    0.093949
H        2.709695   -2.778403   -0.031585
H        5.881585   -0.021787    0.217302
H        4.725601    2.035244    0.239551
N        0.308522    1.177495   -0.002767
C        0.213466    2.076640   -1.198770
H        0.357416    1.485090   -2.104537
H       -0.779245    2.526183   -1.215514
H        0.959192    2.879766   -1.166033
H        2.473771    2.410339    0.148541
C        0.089067    1.958574    1.258156
H       -0.901202    2.412088    1.216860
H        0.141277    1.281886    2.112830
H        0.833514    2.754709    1.378337
S        0.262269   -1.896745   -0.117917
Pd      -1.406456   -0.187764   -0.153978
C       -3.771472   -0.255375   -0.268564
C       -3.083816    1.044135   -0.214246
H       -4.220405   -0.464745   -1.244327
H       -2.912883   -1.131992   -0.286828
H       -3.186469    1.621518    0.705653
H       -3.076300    1.648223   -1.121622
C       -4.661664   -0.660181    0.909221
H       -4.166919   -0.464622    1.865240
H       -5.587474   -0.076821    0.874346
H       -4.925754   -1.720470    0.866243

31
Pd-B-c_097, G=-1008.867734 a.u.
C        1.863520   -0.953463    0.003021
C        1.825823    0.452357    0.055936
C        3.006688    1.198791    0.158575
C        4.247452    0.570302    0.210922
C        4.303001   -0.826609    0.159698
C        3.134175   -1.568698    0.058022
H        2.965321    2.283819    0.198448
H        5.154521    1.162148    0.290329
H        5.262108   -1.336835    0.199258
H        3.177710   -2.653189    0.018103
N        0.523913    1.169237    0.003340
C        0.481479    2.064494   -1.188836
H       -0.486163    2.568048   -1.225564
H        1.277473    2.818923   -1.143074
H        0.612646    1.460053   -2.087577
C        0.330499    1.967994    1.247933
H       -0.636082    2.473025    1.204181
H        0.351679    1.293740    2.105403
H        1.123120    2.718872    1.361025
S        0.422851   -1.962824   -0.126760
Pd      -1.157776   -0.174800   -0.155475
C       -3.519918   -0.228059   -0.280677
C       -2.830568    1.079513   -0.208484
H       -3.985254   -0.416148   -1.253649
H       -2.691266   -1.114645   -0.300468
H       -2.963715    1.646901    0.714424
H       -2.853504    1.699284   -1.105494
C       -4.426631   -0.622752    0.888857
H       -3.924530   -0.447713    1.845430
H       -5.340826   -0.019439    0.865159
H       -4.711672   -1.678743    0.840903

35
Pd-B-c_098, G=-1048.536055 a.u.
C        1.907086    0.693854   -0.272347
C        1.767795   -0.683111   -0.041324
C        2.921118   -1.479033   -0.010114
C        4.183082   -0.921671   -0.202603
C        4.315360    0.446500   -0.443502
C        3.177839    1.246421   -0.487413
H        2.843651   -2.546799    0.165216
H        5.059772   -1.560998   -0.172522
H        5.294160    0.885640   -0.607762
H        3.266894    2.308056   -0.697691
N        0.444555   -1.322046    0.155675
C        0.393682   -1.985279    1.497644
H       -0.586789   -2.444263    1.629157
H        1.161875   -2.761852    1.583340
H        0.553493   -1.236848    2.275375
C        0.213232   -2.339295   -0.920790
H       -0.763779   -2.799326   -0.769130
H        0.238447   -1.845301   -1.893354
H        0.980335   -3.121114   -0.894432
S        0.490417    1.797589   -0.361163
C        0.671400    2.763638    1.196344
H        1.602088    3.333039    1.158173
H       -0.173983    3.455137    1.231540
H        0.658318    2.108606    2.068471
Pd      -1.212550    0.096606    0.061441
C       -3.591320    0.179088    0.177005
C       -2.871444   -1.098828    0.351057
H       -4.047192    0.540033    1.104318
H       -2.759187    1.049574    0.032343
H       -2.967227   -1.832814   -0.450129
H       -2.852030   -1.532993    1.350705
C       -4.500885    0.335694   -1.045301
H       -4.001964   -0.004562   -1.957646
H       -5.402407   -0.268070   -0.900253
H       -4.807392    1.376010   -1.185070

25
Pd-B-c_099, G=-1050.034557 a.u.
C       -3.999362    1.610620    0.005318
C       -4.785689    0.431907    0.127880
C       -4.343380   -0.864914    0.199022
C       -2.639886    1.755627   -0.071677
C       -3.004849   -1.339888    0.167755
C       -1.561962    0.787385   -0.055648
C       -1.831584   -0.641359    0.060248
H       -4.564622    2.538670   -0.033308
H       -5.860903    0.583622    0.169446
H       -5.098435   -1.640411    0.291261
H       -2.253454    2.767484   -0.163031
H       -2.904123   -2.419915    0.240264
O       -0.389949    1.238495   -0.146140
Cl      -0.371316   -1.673302    0.062857
Pd       1.421913    0.033751   -0.155246
C        3.770535    0.427036   -0.279240
C        3.219669   -0.935835   -0.186491
H        4.195321    0.650042   -1.262979
H        2.814882    1.174393   -0.321997
H        3.355536   -1.475941    0.752042
H        3.249713   -1.565826   -1.076353
C        4.609777    0.956776    0.886620
H        4.137739    0.739476    1.849134
H        5.591883    0.473374    0.866291
H        4.760821    2.036551    0.808381

25
Pd-B-c_100, G=-689.669510 a.u.
C       -4.051160    1.360563    0.032453
C       -4.738314    0.120617    0.151123
C       -4.199234   -1.141601    0.209074
C       -2.707462    1.626119   -0.053479
C       -2.828344   -1.506597    0.164069
C       -1.570103    0.740007   -0.051133
C       -1.738120   -0.697392    0.054129
H       -4.694119    2.237102    0.005553
H       -5.821590    0.188040    0.201433
H       -4.893387   -1.971942    0.300320
H       -2.407947    2.667482   -0.139225
H       -2.602597   -2.568616    0.224146
O       -0.412406    1.235246   -0.143005
F       -0.532620   -1.366776    0.037781
Pd       1.376372   -0.002034   -0.156614
C        3.739023    0.191644   -0.269039
C        3.092042   -1.117521   -0.180981
H        4.167907    0.401581   -1.253655
H        2.809031    1.009194   -0.317681
H        3.162360   -1.665889    0.760220
H        3.055581   -1.743737   -1.073646
C        4.593138    0.684187    0.900031
H        4.114152    0.477141    1.861085
H        5.556639    0.164325    0.873724
H        4.784888    1.757769    0.828533

29
Pd-B-c_101, G=-704.932663 a.u.
C        3.987663   -1.590374    0.042950
C        4.702341   -0.371735    0.148936
C        4.174073    0.895299    0.191404
C        2.634843   -1.805168   -0.040668
C        2.816261    1.303553    0.141521
C        1.518200   -0.898156   -0.049198
C        1.665020    0.559167    0.038548
H        4.599748   -2.489011    0.025170
H        5.784310   -0.453440    0.201966
H        4.883843    1.713887    0.274890
H        2.301359   -2.836808   -0.115953
H        2.688877    2.378612    0.194437
O        0.431501    1.182896    0.006467
O        0.363900   -1.408124   -0.137901
C        0.337353    2.624616    0.075461
H        0.752684    2.983939    1.020893
H        0.852214    3.076365   -0.776754
H       -0.725735    2.849072    0.028100
Pd      -1.363654   -0.137216   -0.161021
C       -3.711589   -0.378599   -0.268986
C       -3.095920    0.952179   -0.197856
H       -4.143581   -0.605927   -1.248198
H       -2.778713   -1.182683   -0.307140
H       -3.206033    1.509874    0.734066
H       -3.103833    1.568703   -1.097884
C       -4.560006   -0.866499    0.906768
H       -4.079834   -0.644672    1.864091
H       -5.528781   -0.356866    0.878688
H       -4.741080   -1.942967    0.848765

27
Pd-B-c_102, G=-932.402174 a.u.
C        4.158002   -1.390138    0.104575
C        2.916385   -1.940212    0.006759
C        1.747636   -1.091227   -0.024262
C        1.969947    0.387735    0.055132
C        3.308334    0.901261    0.156973
C        4.362718    0.039297    0.180594
H        5.030850   -2.036399    0.127073
H        2.755872   -3.011353   -0.050744
H        3.471643    1.972742    0.214670
H        5.376450    0.419064    0.257278
O        0.591380   -1.578432   -0.114640
C        0.800769    3.086148    0.105195
H        1.422739    3.420236   -0.732637
H       -0.163411    3.597584    0.058262
H        1.295982    3.345439    1.047605
P        0.521261    1.277213    0.009882
Pd      -1.166929   -0.208239   -0.159769
C       -3.614075   -0.481754   -0.293670
C       -2.910855    0.840763   -0.219996
H       -4.089079   -0.626540   -1.269919
H       -2.816853   -1.327190   -0.316147
H       -3.042875    1.411517    0.700968
H       -2.931643    1.464842   -1.114322
C       -4.544087   -0.827427    0.877214
H       -4.033428   -0.711500    1.838382
H       -5.411345   -0.160104    0.866133
H       -4.904764   -1.856751    0.800586

33
Pd-B-c_103, G=-1011.004057 a.u.
C        4.005291   -1.898440    0.040786
C        2.652480   -2.071661   -0.042746
C        1.562975   -1.110017   -0.048240
C        4.763518   -0.695876    0.149323
C        1.757205    0.339172    0.042662
C        4.293329    0.590199    0.195132
C        2.939442    1.032581    0.145603
H        4.594057   -2.812554    0.022034
H        2.285128   -3.091858   -0.119783
H        5.841784   -0.823540    0.201217
H        5.034009    1.380953    0.279504
O        0.401325   -1.599214   -0.139765
C        0.335090    2.500509   -1.383488
H        0.427420    1.955811   -2.326826
H       -0.567277    3.118331   -1.427313
H        1.203479    3.155159   -1.254620
H        2.847326    2.116568    0.200388
C        0.177592    2.348073    1.526207
H       -0.728076    2.962497    1.537021
H        0.171647    1.707612    2.412139
H        1.050550    3.008421    1.560279
P        0.164893    1.307650    0.007901
Pd      -1.379457   -0.331810   -0.164797
C       -3.826431   -0.714459   -0.295107
C       -3.162829    0.637501   -0.207411
H       -4.309774   -0.856575   -1.267725
H       -3.014220   -1.532711   -0.325470
H       -3.345355    1.192022    0.715436
H       -3.247513    1.272987   -1.090282
C       -4.749620   -1.087604    0.872101
H       -4.237410   -0.973956    1.833177
H       -5.628099   -0.434608    0.874208
H       -5.094879   -2.122214    0.787961

23
Pd-B-c_104, G=-949.346974 a.u.
C        1.821639   -0.867862   -0.031686
C        1.924076    0.646409    0.074424
C        3.218513    1.239726    0.188331
C        4.327772    0.442733    0.199445
C        4.244066   -1.005274    0.098740
C        3.052675   -1.642043   -0.012053
H        3.300351    2.319104    0.264408
H        5.311099    0.895316    0.286009
H        5.168363   -1.574884    0.114168
H        2.962454   -2.720203   -0.088795
O        0.711371   -1.411964   -0.131433
S        0.528348    1.564135    0.055080
Pd      -1.108278   -0.095750   -0.157012
C       -3.533690   -0.324708   -0.298539
C       -2.824610    0.985594   -0.198899
H       -4.003145   -0.458445   -1.278885
H       -2.721833   -1.170303   -0.340889
H       -2.934887    1.540507    0.734693
H       -2.817271    1.625380   -1.082536
C       -4.455308   -0.706627    0.866548
H       -3.947021   -0.596791    1.829427
H       -5.333243   -0.053250    0.864689
H       -4.799398   -1.740052    0.772560

25
Pd-B-c_105, G=-988.287567 a.u.
C        4.047784   -1.494248    0.044369
C        4.765389   -0.290324    0.154713
C        4.229133    0.984891    0.202806
C        2.686861   -1.701989   -0.040749
C        2.885288    1.389659    0.155823
C        1.572178   -0.798586   -0.046544
C        1.695191    0.667180    0.048919
H        4.652300   -2.399336    0.022412
H        5.848100   -0.372556    0.207342
H        4.943833    1.800999    0.289778
H        2.356413   -2.734885   -0.120356
H        2.740807    2.467041    0.212965
O        0.421503   -1.332148   -0.141223
S        0.221196    1.610374    0.027115
Pd      -1.326321   -0.083765   -0.158114
C       -3.776097   -0.399724   -0.278812
C       -3.074646    0.933085   -0.189150
H       -4.278410   -0.531338   -1.244057
H       -2.979088   -1.233425   -0.315953
H       -3.241866    1.489855    0.735581
H       -3.150149    1.574335   -1.068903
C       -4.696962   -0.755988    0.894172
H       -4.170500   -0.646619    1.848182
H       -5.564617   -0.087187    0.907557
H       -5.061911   -1.786225    0.821387

29
Pd-B-c_106, G=-1027.930255 a.u.
C       -3.974249   -1.693081    0.254165
C       -4.687915   -0.650102   -0.404885
C       -4.195799    0.547441   -0.854414
C       -2.643553   -1.787361    0.553204
C       -2.862769    1.039218   -0.762423
C       -1.536416   -0.882959    0.296642
C       -1.726930    0.461256   -0.248825
H       -4.578732   -2.546686    0.551567
H       -5.748519   -0.830952   -0.559140
H       -4.900864    1.221497   -1.332988
H       -2.308018   -2.693695    1.050962
H       -2.730498    2.038678   -1.172796
O       -0.387328   -1.310544    0.588597
S       -0.234943    1.506934   -0.329230
C       -0.409658    2.473886    1.233066
H       -0.469461    1.811454    2.097113
H        0.478222    3.106122    1.304190
H       -1.300850    3.100551    1.157571
Pd       1.392903   -0.126434    0.152065
C        3.770463   -0.548175    0.112868
C        3.174995    0.772425   -0.238319
H        4.339170   -0.509161    1.047691
H        2.889827   -1.263149    0.442098
H        3.229757    1.076042   -1.284970
H        3.342487    1.596129    0.457200
C        4.502160   -1.306565   -1.000319
H        3.896425   -1.356851   -1.910324
H        5.437308   -0.789970   -1.238465
H        4.745949   -2.326530   -0.690364

23
Pd-B-c_107, G=-1011.583901 a.u.
C       -2.035380    0.600178    0.036523
C       -1.665601   -0.762914    0.022853
C       -2.749228   -1.676802    0.099311
C       -4.066186   -1.246381    0.180480
C       -4.382317    0.118665    0.190556
C       -3.349441    1.050390    0.117356
H       -2.500287   -2.733809    0.091177
H       -4.861775   -1.985230    0.237004
H       -5.412855    0.453555    0.254101
H       -3.555084    2.116481    0.122482
O       -0.434933   -1.229540   -0.053415
Cl      -0.730003    1.824308   -0.056712
Pd       1.127508    0.059505   -0.158200
C        3.521485   -0.094824   -0.271685
C        2.617608   -1.284998   -0.239959
H        4.030441    0.015989   -1.235124
H        2.846704    0.870102   -0.275401
H        2.632302   -1.893408    0.665480
H        2.530660   -1.876300   -1.151539
C        4.471213    0.087006    0.916726
H        3.930988   -0.001838    1.864434
H        5.246643   -0.685985    0.891540
H        4.963510    1.064410    0.891494

23
Pd-B-c_108, G=-651.216825 a.u.
C        1.929137   -0.724296   -0.001043
C        1.701019    0.662055    0.043343
C        2.864736    1.456312    0.154743
C        4.130986    0.878023    0.213743
C        4.299562   -0.510127    0.165261
C        3.170524   -1.326966    0.055290
H        2.734144    2.533713    0.192340
H        5.001769    1.523196    0.299216
H        5.289035   -0.953728    0.211785
H        3.242329   -2.409602    0.013452
O        0.496146    1.215239   -0.013345
F        0.799030   -1.541087   -0.111383
Pd      -1.034751   -0.096402   -0.162971
C       -3.446163   -0.093195   -0.280743
C       -2.596972    1.142050   -0.206677
H       -3.951360   -0.189138   -1.247871
H       -2.731878   -1.016418   -0.312389
H       -2.655167    1.721736    0.716306
H       -2.550544    1.770359   -1.096815
C       -4.392346   -0.347697    0.897285
H       -3.858536   -0.272869    1.849946
H       -5.194220    0.398288    0.895958
H       -4.850375   -1.340126    0.836743

27
Pd-B-c_109, G=-666.459339 a.u.
C        2.853118   -1.725627   -0.010751
C        1.668212   -0.957309   -0.039294
C        1.842554    0.448926    0.059427
C        3.084428    1.057196    0.176995
C        4.235442    0.258916    0.201170
C        4.106720   -1.127854    0.106833
H        2.748110   -2.804177   -0.084932
H        3.176101    2.135942    0.250189
H        5.211696    0.725061    0.292685
H        4.994885   -1.755056    0.124678
O        0.478501   -1.511734   -0.150836
O        0.626146    1.174925    0.027468
C        0.671563    2.598152    0.096711
H       -0.360484    2.942914    0.046729
H        1.127104    2.919092    1.040348
H        1.242162    3.002257   -0.747123
Pd      -1.068775   -0.120240   -0.161460
C       -3.411022   -0.340051   -0.287342
C       -2.795165    0.999959   -0.197497
H       -3.862291   -0.547073   -1.262682
H       -2.511236   -1.160845   -0.325803
H       -2.945006    1.547587    0.735031
H       -2.838257    1.630055   -1.086995
C       -4.279773   -0.816148    0.879464
H       -3.790480   -0.615419    1.837302
H       -5.236477   -0.282508    0.862834
H       -4.485816   -1.889255    0.817556

31
Pd-B-c_110, G=-972.541407 a.u.
C        4.134759   -1.489474    0.115395
C        2.861652   -2.021696    0.004426
C        1.711000   -1.181635   -0.027120
C        1.948570    0.226960    0.061448
C        3.250698    0.746592    0.173602
C        4.349797   -0.100454    0.201635
H        4.989383   -2.162671    0.136367
H        2.702968   -3.094165   -0.061689
H        3.400701    1.823665    0.239279
H        5.355370    0.299888    0.288323
O        0.514431   -1.696579   -0.132233
C        0.417093    2.310304    1.513169
H        1.316020    2.935000    1.565599
H       -0.466998    2.955230    1.489873
H        0.370680    1.678751    2.403995
C        0.600221    2.446726   -1.369398
H        1.494483    3.068608   -1.248379
H        0.671262    1.901888   -2.314220
H       -0.283956    3.091321   -1.398024
P        0.455880    1.235669    0.014440
Pd      -1.119867   -0.348246   -0.163316
C       -3.649949   -0.603362   -0.315576
C       -2.870833    0.698840   -0.212293
H       -4.145471   -0.692956   -1.289631
H       -2.927034   -1.483268   -0.327812
H       -3.059456    1.259240    0.708010
H       -2.954894    1.351644   -1.084519
C       -4.630205   -0.875727    0.832779
H       -4.120611   -0.817816    1.800986
H       -5.434030   -0.131122    0.829850
H       -5.085000   -1.868796    0.747411

25
Pd-B-c_111, G=-988.275158 a.u.
C       -4.262698    0.884805    0.139754
C       -4.709550   -0.430046    0.178859
C       -3.907995   -1.577390    0.148818
C       -2.957321    1.381211    0.062856
C       -2.529995   -1.686066    0.076160
C       -1.704656    0.748467    0.001415
C       -1.493510   -0.707901    0.008636
H       -5.035554    1.650504    0.173020
H       -5.783925   -0.584678    0.238556
H       -4.439938   -2.526321    0.188189
H       -2.890642    2.466769    0.046381
H       -2.124662   -2.695013    0.066149
O       -0.304555   -1.189682   -0.048852
S       -0.310280    1.775896   -0.089663
Pd       1.354718    0.028499   -0.157140
C        3.705869   -0.121464   -0.250955
C        2.888394   -1.349725   -0.221039
H        4.201646    0.045506   -1.212469
H        2.954826    0.839224   -0.263781
H        2.911382   -1.945250    0.692000
H        2.822348   -1.940968   -1.133588
C        4.621543    0.160147    0.943418
H        4.088646    0.004237    1.886343
H        5.478882   -0.521266    0.916686
H        5.000407    1.187160    0.928860

27
Pd-B-c_112, G=-989.469229 a.u.
C       -1.926537    0.328626   -0.294856
C       -1.683138   -0.978276    0.218089
C       -2.834597   -1.803594    0.364946
C       -4.096678   -1.356341    0.008073
C       -4.299448   -0.067744   -0.516587
C       -3.201460    0.770056   -0.671830
H       -2.682492   -2.803357    0.761383
H       -4.947732   -2.022789    0.130965
H       -5.291677    0.265889   -0.804149
H       -3.324032    1.768586   -1.086506
O       -0.496333   -1.420426    0.536190
S       -0.514263    1.422649   -0.479913
C       -0.660493    2.500055    1.009875
H        0.222954    3.142522    1.044682
H       -1.559238    3.112199    0.901414
H       -0.724616    1.890883    1.912098
Pd       1.116841   -0.127698    0.136569
C        3.532840   -0.437858    0.254135
C        2.885098    0.848149   -0.169297
H        4.062453   -0.340752    1.208379
H        2.694490   -1.196726    0.546518
H        3.026073    1.129397   -1.214990
H        3.010634    1.696282    0.506962
C        4.377209   -1.161530   -0.800929
H        3.818543   -1.274683   -1.735660
H        5.283431   -0.583984   -1.013567
H        4.678632   -2.157563   -0.460340

27
Pd-B-c_113, G=-1051.224667 a.u.
C        4.101634    0.758164    0.772517
C        2.889908    1.367897    0.438871
C        1.817282    0.590236    0.000146
C        1.980631   -0.797904   -0.083642
C        3.182493   -1.410558    0.250370
C        4.252644   -0.623704    0.679064
H        4.926288    1.376781    1.111331
H        2.791025    2.442895    0.528314
H        3.276458   -2.488478    0.173103
H        5.193809   -1.095582    0.940343
O        0.587594    1.138979   -0.358743
C        0.534841    2.562447   -0.621883
H       -0.425031    2.742514   -1.102192
H        0.601773    3.124911    0.313211
H        1.346590    2.836585   -1.299557
Cl       0.640613   -1.824877   -0.632091
Pd      -1.229917   -0.108023   -0.232918
C       -3.575835   -0.098936    0.135398
C       -2.798086    1.149310    0.127914
H       -4.227732   -0.201322   -0.737956
H       -2.785343   -0.988233   -0.137173
H       -2.633680    1.655476    1.080467
H       -2.901685    1.815322   -0.729743
C       -4.219436   -0.555995    1.446545
H       -3.525213   -0.463900    2.286644
H       -5.093538    0.071536    1.648374
H       -4.555171   -1.594102    1.382733

27
Pd-B-c_114, G=-690.860586 a.u.
C        4.277891    0.410630    0.228792
C        3.087985    1.145150    0.182651
C        1.872094    0.474884    0.050895
C        1.890771   -0.918027   -0.029935
C        3.053481   -1.660487    0.013785
C        4.267630   -0.980602    0.145460
H        5.217819    0.942846    0.331355
H        3.124314    2.225428    0.249804
H        2.999530   -2.741781   -0.054543
H        5.195359   -1.541245    0.182082
O        0.629425    1.105787   -0.006368
F        0.683155   -1.581160   -0.159857
C        0.606972    2.551196    0.052887
H       -0.439447    2.839543   -0.020474
H        1.023482    2.890075    1.004995
H        1.169248    2.964750   -0.788258
Pd      -1.155153   -0.168842   -0.170523
C       -3.527991   -0.279971   -0.261992
C       -2.805650    1.004345   -0.187339
H       -3.990205   -0.450502   -1.239379
H       -2.673608   -1.136562   -0.314909
H       -2.858338    1.562278    0.749671
H       -2.767430    1.626254   -1.083217
C       -4.410374   -0.691744    0.919275
H       -3.901251   -0.533442    1.874256
H       -5.322260   -0.086086    0.907345
H       -4.700830   -1.742908    0.848134

35
Pd-B-c_115, G=-1012.184191 a.u.
C       -2.882724   -1.829534    0.143751
C       -1.774335   -0.984955    0.052696
C       -1.934781    0.413616    0.044770
C       -3.233811    0.936590    0.129634
C       -4.346727    0.103874    0.220474
C       -4.162760   -1.277590    0.227121
H       -2.774020   -2.906206    0.151887
H       -3.376927    2.013794    0.124686
H       -5.343288    0.528028    0.285412
H       -5.017801   -1.942861    0.297790
C       -0.582597    2.651252    1.362126
H        0.240818    3.370819    1.313237
H       -1.530284    3.199201    1.362765
H       -0.496476    2.086198    2.294259
C       -0.308845   -2.929077   -0.044004
H        0.760175   -3.107967   -0.127437
H       -0.686857   -3.357881    0.888132
H       -0.826945   -3.360200   -0.904958
C       -0.764732    2.580340   -1.539249
H       -1.707692    3.128942   -1.448238
H        0.055513    3.299624   -1.628732
H       -0.792971    1.970182   -2.446181
O       -0.473225   -1.493619   -0.033537
P       -0.467496    1.501700   -0.074262
Pd       1.278254   -0.109769   -0.150220
C        3.643944   -0.098623   -0.248563
C        2.981983   -1.381290   -0.237746
H        4.057773    0.189305   -1.218701
H        2.688611    0.812642   -0.252007
H        3.018670   -1.975443    0.675119
H        2.912187   -1.942640   -1.168451
C        4.482130    0.339805    0.948839
H        4.005375    0.061616    1.892919
H        5.455449   -0.159821    0.893550
H        4.656788    1.419068    0.948235

29
Pd-B-c_116, G=-1027.901668 a.u.
C        4.228708   -1.247410    0.119175
C        4.783470    0.019918    0.390355
C        4.096641    1.210799    0.469734
C        2.909880   -1.600565   -0.080347
C        2.718915    1.455638    0.278615
C        1.694926   -0.847838   -0.096736
C        1.667242    0.599172   -0.000643
H        4.934938   -2.072916    0.077837
H        5.857403    0.057468    0.550111
H        4.683698    2.096811    0.695941
H        2.742988   -2.661589   -0.246311
H        2.458682    2.502239    0.378096
O        0.414427    1.146620   -0.195753
C        0.260325    2.580648   -0.355678
H        0.419237    3.089650    0.598734
H        0.951436    2.947083   -1.118642
H       -0.765134    2.724290   -0.686152
S        0.273813   -1.789903   -0.261341
Pd      -1.446565   -0.109732   -0.175970
C       -3.805344   -0.126690   -0.075462
C       -3.115810    1.154300   -0.081386
H       -4.323164   -0.355481   -1.011503
H       -2.906985   -1.016973   -0.191010
H       -3.084663    1.724990    0.847150
H       -3.143528    1.750177   -0.993806
C       -4.557025   -0.572318    1.178132
H       -3.986633   -0.350873    2.084536
H       -5.508733   -0.032469    1.226616
H       -4.775549   -1.643160    1.155973

27
Pd-B-c_117, G=-989.449170 a.u.
C        4.266919    0.679059    0.208893
C        3.024950    1.317001    0.152063
C        1.861299    0.555524    0.050355
C        1.889460   -0.852323    0.002531
C        3.156977   -1.459610    0.062102
C        4.328416   -0.712892    0.163382
H        5.171082    1.275359    0.287983
H        2.985124    2.399220    0.188239
H        3.203002   -2.544166    0.026483
H        5.288013   -1.220949    0.206625
O        0.592081    1.163060   -0.009841
C        0.524465    2.592130    0.022037
H       -0.530978    2.847938   -0.042021
H        0.944387    2.973291    0.959130
H        1.064223    3.018379   -0.830385
S        0.439985   -1.860722   -0.125988
Pd      -1.169345   -0.096213   -0.157392
C       -3.507425   -0.112354   -0.257099
C       -2.838881    1.186069   -0.204689
H       -3.961116   -0.338568   -1.226448
H       -2.626624   -1.014383   -0.287499
H       -2.920580    1.756221    0.721247
H       -2.823889    1.789256   -1.111954
C       -4.371777   -0.544433    0.928248
H       -3.871319   -0.324680    1.875817
H       -5.320898    0.002581    0.902820
H       -4.593353   -1.615639    0.897571

31
Pd-B-c_118, G=-1029.117208 a.u.
C       -4.041968    1.125087   -0.664987
C       -2.834798    1.621338   -0.163812
C       -1.764153    0.751052    0.037495
C       -1.898973   -0.616070   -0.264834
C       -3.109972   -1.091183   -0.777548
C       -4.186306   -0.225702   -0.972718
H       -4.867514    1.812585   -0.820571
H       -2.746675    2.678484    0.053478
H       -3.199455   -2.143993   -1.027798
H       -5.122004   -0.604013   -1.370582
O       -0.535888    1.186184    0.538269
C       -0.439519    2.543844    1.025209
H        0.539612    2.623988    1.492913
H       -0.521808    3.253243    0.196982
H       -1.221198    2.724046    1.767420
S       -0.540004   -1.772817   -0.053382
C       -0.803954   -2.358659    1.673778
H        0.006297   -3.057593    1.895451
H       -0.785175   -1.524934    2.377026
H       -1.761136   -2.881442    1.723712
Pd       1.240945   -0.063628    0.116039
C        3.586994   -0.004875   -0.193696
C        2.868709    1.218859    0.158608
H        4.206381   -0.396511    0.618966
H        2.737955   -0.919411   -0.196215
H        2.742328    1.979686   -0.612457
H        2.972751    1.604167    1.173130
C        4.232054   -0.118467   -1.575532
H        3.566689    0.256410   -2.358407
H        5.149601    0.479023   -1.585607
H        4.498374   -1.152599   -1.809045

31
Pd-B-c_119, G=-1357.306271 a.u.
C        4.395971    0.456980    0.219862
C        3.161136    1.098556    0.160615
C        1.961968    0.369333    0.059219
C        2.065909   -1.027163    0.020439
C        3.288147   -1.690460    0.078144
C        4.458013   -0.936986    0.178619
H        5.305721    1.043453    0.297948
H        3.129125    2.184065    0.193658
H        3.325274   -2.773872    0.045281
H        5.415887   -1.445529    0.224331
P        0.353979    1.252408   -0.017744
C        0.486734    2.403423   -1.446149
H       -0.423537    3.007685   -1.506910
H        1.347996    3.070331   -1.336802
H        0.590378    1.831151   -2.371786
C        0.308222    2.334539    1.468677
H       -0.604246    2.938102    1.445468
H        0.299155    1.719280    2.372214
H        1.174169    3.003646    1.497401
Cl       0.618446   -2.064081   -0.107941
Pd      -1.291496   -0.326409   -0.159638
C       -3.768402   -0.373796   -0.274777
C       -2.927911    0.875418   -0.211894
H       -4.269657   -0.460721   -1.244814
H       -3.076611   -1.295838   -0.296440
H       -3.014144    1.461114    0.705085
H       -2.915410    1.499036   -1.106529
C       -4.726729   -0.596515    0.903012
H       -4.197842   -0.544327    1.860174
H       -5.504564    0.173364    0.898732
H       -5.214500   -1.572848    0.832869

33
Pd-B-c_120, G=-1333.972791 a.u.
C        4.281396   -1.550643    0.100252
C        2.948313   -1.869853    0.015590
C        1.762217   -1.050452   -0.016710
C        4.905336   -0.277825    0.183402
C        1.788040    0.396549    0.039754
C        4.286536    0.946768    0.196809
C        2.893272    1.220221    0.131254
H        4.959208   -2.400795    0.104144
H        2.733577   -2.933989   -0.037224
H        5.990759   -0.282086    0.242307
H        4.927349    1.821856    0.265257
C        0.269640    2.437542   -1.439491
H        0.378468    1.871491   -2.368570
H       -0.655471    3.019288   -1.496853
H        1.113128    3.127181   -1.332536
H        2.678033    2.286687    0.159982
C        0.116011    2.346893    1.477701
H       -0.812418    2.926162    1.473583
H        0.129339    1.724223    2.376336
H        0.962823    3.040262    1.502862
S        0.309644   -1.951667   -0.129402
P        0.133098    1.272826   -0.018810
Pd      -1.474805   -0.299607   -0.157036
C       -3.918588   -0.456587   -0.259842
C       -3.187058    0.852103   -0.198922
H       -4.413537   -0.596233   -1.226768
H       -3.147757   -1.333190   -0.288723
H       -3.317247    1.427347    0.719099
H       -3.228592    1.473712   -1.093671
C       -4.840898   -0.777598    0.923165
H       -4.313948   -0.665304    1.876229
H       -5.694764   -0.092777    0.921788
H       -5.223995   -1.800373    0.861208

31
Pd-B-c_121, G=-1295.528193 a.u.
C        4.409284    0.347503    0.229723
C        3.202077    1.035225    0.173202
C        1.984492    0.342857    0.064309
C        1.955301   -1.071677    0.008937
C        3.194184   -1.748077    0.067890
C        4.392033   -1.053141    0.175881
H        5.347509    0.887868    0.314185
H        3.206166    2.123054    0.214103
H        3.196055   -2.833301    0.027126
H        5.326962   -1.606758    0.219032
P        0.394298    1.223423   -0.014212
C        0.520850    2.399991   -1.429788
H       -0.386984    3.008448   -1.484651
H        1.390584    3.057288   -1.320951
H        0.618158    1.830256   -2.357675
C        0.337574    2.329537    1.461337
H       -0.571220    2.938176    1.429144
H        0.317021    1.715676    2.365667
H        1.212141    2.988418    1.496505
S        0.466874   -2.018531   -0.129983
Pd      -1.241459   -0.301708   -0.161063
C       -3.720413   -0.384896   -0.272859
C       -2.930135    0.899285   -0.200701
H       -4.233478   -0.490249   -1.235712
H       -3.002121   -1.290357   -0.299185
H       -3.072699    1.474655    0.716925
H       -2.984357    1.533698   -1.087079
C       -4.665751   -0.656000    0.904239
H       -4.130883   -0.578011    1.856872
H       -5.479404    0.077655    0.910961
H       -5.107770   -1.656414    0.843509

35
Pd-B-c_122, G=-1335.195474 a.u.
C        4.368383    0.620351    0.132829
C        3.132312    1.259923    0.204746
C        1.936860    0.540052    0.044389
C        2.009290   -0.845266   -0.196362
C        3.252469   -1.481948   -0.290415
C        4.427725   -0.752357   -0.115849
H        5.281434    1.193111    0.261926
H        3.102591    2.330444    0.389174
H        3.301398   -2.544412   -0.509404
H        5.387662   -1.254414   -0.186879
P        0.317678    1.403619    0.122799
C        0.412764    2.759399   -1.117285
H       -0.506882    3.350746   -1.074465
H        1.266238    3.416403   -0.920813
H        0.509917    2.334781   -2.119934
C        0.275957    2.260992    1.750787
H       -0.643316    2.849983    1.823418
H        0.283864    1.524372    2.558394
H        1.135608    2.929199    1.866269
S        0.531605   -1.857659   -0.455404
C        0.498837   -2.860338    1.087875
H        0.412622   -2.221830    1.968263
H       -0.371317   -3.517005    1.011888
H        1.404398   -3.467721    1.141816
Pd      -1.283715   -0.172695   -0.243308
C       -3.745266   -0.229937   -0.415954
C       -2.949484    1.023900   -0.178646
H       -4.219650   -0.219744   -1.403078
H       -3.020567   -1.129839   -0.531922
H       -3.078832    1.489752    0.799634
H       -2.939590    1.752197   -0.989995
C       -4.721450   -0.631878    0.697403
H       -4.219436   -0.668980    1.669845
H       -5.532260    0.100545    0.760595
H       -5.164199   -1.612727    0.500819

25
Pd-B-c_123, G=-1373.002848 a.u.
C       -4.273668    1.286337    0.077809
C       -4.919514    0.028605    0.159343
C       -4.319669   -1.208100    0.182099
C       -2.932903    1.586981    0.002533
C       -2.936683   -1.505169    0.129854
C       -1.748484    0.767809   -0.020112
C       -1.845197   -0.667411    0.043946
H       -4.934903    2.149190    0.073605
H       -6.004889    0.049944    0.209082
H       -4.971057   -2.074906    0.248049
H       -2.705145    2.648080   -0.051529
H       -2.704817   -2.566387    0.162882
S       -0.290817    1.653082   -0.126295
Cl      -0.318729   -1.604038    0.010960
Pd       1.508760    0.021699   -0.151298
C        3.882207    0.164437   -0.250701
C        3.236988   -1.147077   -0.199176
H        4.319473    0.393690   -1.227328
H        2.972465    1.005506   -0.279905
H        3.304034   -1.716924    0.727938
H        3.202950   -1.747037   -1.108104
C        4.739681    0.614035    0.934237
H        4.249984    0.392762    1.886862
H        5.694305    0.078694    0.903177
H        4.949570    1.685894    0.890397

29
Pd-B-c_124, G=-1350.898618 a.u.
C       -4.231916   -1.372927   -0.006922
C       -4.787956   -0.241001   -0.659192
C       -4.139141    0.920167   -0.998400
C       -2.932556   -1.622712    0.363515
C       -2.780257    1.258533   -0.762417
C       -1.724310   -0.850463    0.214641
C       -1.740985    0.529757   -0.217622
H       -4.934510   -2.172686    0.214130
H       -5.845979   -0.302556   -0.900517
H       -4.728017    1.691931   -1.486444
H       -2.763478   -2.590495    0.828412
H       -2.517834    2.266834   -1.075840
S       -0.295899   -1.698191    0.607940
S       -0.197914    1.506568   -0.111906
C       -0.390163    2.214140    1.581456
H       -0.477733    1.420248    2.323980
H        0.507092    2.807387    1.770304
H       -1.268858    2.862438    1.591616
Pd       1.483633   -0.105747    0.132125
C        3.869230   -0.307096   -0.076683
C        3.189551    0.993989   -0.281734
H        4.480117   -0.320643    0.831741
H        3.043809   -1.115039    0.239035
H        3.150743    1.382513   -1.299655
H        3.332754    1.762865    0.477579
C        4.570823   -0.938034   -1.284410
H        3.920463   -0.937498   -2.164385
H        5.470985   -0.362246   -1.521700
H        4.870424   -1.968874   -1.075946

23
Pd-B-c_125, G=-1334.581701 a.u.
C        3.362839   -1.275507    0.091660
C        2.106222   -0.675087    0.027753
C        1.909176    0.712171    0.045631
C        3.083819    1.493447    0.134414
C        4.346657    0.918422    0.199155
C        4.496302   -0.472318    0.178296
H        3.445187   -2.357483    0.073343
H        2.977212    2.574321    0.151308
H        5.221220    1.559670    0.266536
H        5.480217   -0.928370    0.228677
S        0.361517    1.573098   -0.031217
Cl       0.710422   -1.786761   -0.082006
Pd      -1.216199   -0.115455   -0.156807
C       -3.709801   -0.115719   -0.265895
C       -2.820702    1.104877   -0.222382
H       -4.233719   -0.193287   -1.225609
H       -3.049894   -1.053719   -0.279263
H       -2.889006    1.708458    0.684411
H       -2.795295    1.717874   -1.123868
C       -4.665518   -0.282661    0.921813
H       -4.119826   -0.233497    1.869963
H       -5.413115    0.517889    0.918961
H       -5.193248   -1.241318    0.879565

27
Pd-B-c_126, G=-1312.465154 a.u.
C       -2.036470    0.505247   -0.203643
C       -1.875929   -0.851898    0.143151
C       -3.048901   -1.622518    0.290418
C       -4.309263   -1.069115    0.098612
C       -4.450651    0.276609   -0.259198
C       -3.308419    1.055466   -0.415856
H       -2.950759   -2.671561    0.555181
H       -5.189764   -1.695209    0.218617
H       -5.433745    0.707298   -0.424146
H       -3.393177    2.098513   -0.709804
S       -0.614253    1.588974   -0.410097
S       -0.320450   -1.662921    0.410078
C       -0.602609    2.449207    1.216910
H       -0.506181    1.722301    2.025035
H        0.254969    3.127201    1.219409
H       -1.524525    3.024745    1.327789
Pd       1.220328   -0.046120   -0.206717
C        3.684657   -0.074785   -0.487593
C        2.848889   -1.270598   -0.112640
H        4.130363   -0.188142   -1.482565
H        2.988773    0.833518   -0.648719
H        3.001427   -1.659542    0.895635
H        2.775819   -2.064545   -0.855898
C        4.718743    0.373675    0.552311
H        4.250356    0.506989    1.533335
H        5.503502   -0.383897    0.653135
H        5.192842    1.319247    0.267476

27
Pd-B-c_127, G=-1374.229115 a.u.
C        3.265786   -1.482288    0.015596
C        2.054583   -0.810091    0.140791
C        1.940178    0.554677   -0.156117
C        3.076362    1.240379   -0.606172
C        4.297238    0.577949   -0.734273
C        4.390391   -0.778093   -0.421569
H        3.328295   -2.539501    0.249858
H        2.995429    2.293255   -0.859202
H        5.168787    1.121139   -1.084646
H        5.336091   -1.300805   -0.523946
S        0.413518    1.499585   -0.005533
C        0.457619    1.986596    1.772511
H        1.331857    2.622738    1.926556
H       -0.453051    2.558072    1.965806
H        0.499127    1.108845    2.418223
Cl       0.653331   -1.758851    0.683241
Pd      -1.259845   -0.175910   -0.112795
C       -3.595787   -0.370714   -0.740449
C       -2.832319    0.907839   -0.810301
H       -3.841053   -0.752391   -1.737047
H       -2.857858   -1.210284   -0.373722
H       -3.100026    1.686249   -0.093793
H       -2.575463    1.294812   -1.796585
C       -4.779861   -0.423826    0.232897
H       -4.493604   -0.070427    1.228252
H       -5.586412    0.214663   -0.140526
H       -5.167291   -1.441955    0.325308

29
Pd-B-c_128, G=-643.170736 a.u.
C       -3.390464    0.158105    0.209529
C       -1.598648    1.922408    0.102693
C       -3.322519   -1.192656    0.167834
C       -1.193303   -0.449890    0.006843
H       -4.102016   -1.937619    0.214094
N       -1.973568   -1.542094    0.043840
N       -2.074214    0.606353    0.109770
C       -1.509870   -2.928918   -0.031548
H       -1.790081   -3.460048    0.881703
H       -1.962919   -3.420441   -0.896203
H       -0.427676   -2.926059   -0.136870
H       -2.352395    2.706228    0.186710
H       -4.233049    0.826474    0.298523
N       -0.345355    2.113718    0.000833
C        0.186328    3.472456   -0.010584
H        0.888119    3.584270    0.821435
H        0.738244    3.627899   -0.942503
H       -0.600433    4.231230    0.075067
Pd       0.729439    0.141820   -0.142305
C        3.031673   -0.613417   -0.334966
C        1.853609   -1.543743   -0.283776
H        3.515991   -0.625782   -1.316695
H        2.641821    0.488293   -0.303409
H        1.784057   -2.165309    0.610867
H        1.638368   -2.096835   -1.198879
C        4.038911   -0.716192    0.816805
H        3.535970   -0.666069    1.787817
H        4.569266   -1.671697    0.755963
H        4.780202    0.086977    0.770333

25
Pd-B-c_129, G=-623.759619 a.u.
C        3.393396   -0.296691    0.205807
C        1.645763   -2.110540    0.094118
C        3.279866    1.047583    0.169012
C        1.166059    0.250328    0.007185
H        4.033958    1.818563    0.216805
N        1.915456    1.357697    0.048001
N        2.086077   -0.787694    0.105663
C        1.417001    2.734185   -0.022435
H        1.703620    3.272677    0.884283
H        1.842667    3.232209   -0.897143
H        0.333274    2.706649   -0.106290
O        0.459832   -2.374760   -0.001637
H        2.429007   -2.873023    0.175655
H        4.256167   -0.939681    0.291449
Pd      -0.743531   -0.379902   -0.144854
C       -3.081745    0.278079   -0.335665
C       -1.932731    1.246092   -0.280739
H       -3.564140    0.285079   -1.318475
H       -2.658956   -0.804149   -0.310732
H       -1.873543    1.862493    0.618313
H       -1.724511    1.805429   -1.193774
C       -4.091013    0.349875    0.817284
H       -3.588081    0.304264    1.788409
H       -4.645750    1.291660    0.761714
H       -4.810256   -0.472075    0.763121

25
Pd-B-c_130, G=-946.723976 a.u.
C        3.407748    0.049610    0.211462
C        1.867912   -1.894098    0.113823
C        3.194463    1.379124    0.166020
C        1.140692    0.424670    0.006190
H        3.887255    2.205791    0.209659
N        1.810452    1.583243    0.040691
N        2.141093   -0.545635    0.112969
C        1.226841    2.924830   -0.036122
H        1.452403    3.472659    0.882471
H        1.649273    3.454954   -0.893446
H        0.151495    2.831218   -0.154855
H        2.746590   -2.530673    0.202687
H        4.315129   -0.527521    0.301738
S        0.358449   -2.519221   -0.008013
Pd      -0.760694   -0.254116   -0.146656
C       -3.079431    0.407980   -0.329675
C       -1.962059    1.401660   -0.279769
H       -3.565327    0.392760   -1.310594
H       -2.627963   -0.676798   -0.310149
H       -1.911702    2.016646    0.619995
H       -1.766089    1.958813   -1.196154
C       -4.082813    0.436550    0.829946
H       -3.571188    0.414210    1.797268
H       -4.676475    1.354407    0.776766
H       -4.767579   -0.414795    0.782108

28
Pd-B-c_131, G=-625.950402 a.u.
C        2.091217    0.507949    0.093592
C        3.481020    0.437331    0.176311
C        4.096654   -0.815606    0.108714
C        3.299909   -1.946689   -0.038866
C        1.910738   -1.792166   -0.114286
N        1.316257   -0.597315   -0.049985
H        5.176857   -0.900927    0.170387
H        4.067039    1.343776    0.290861
H        3.733583   -2.939231   -0.096140
H        1.258842   -2.651867   -0.229658
C        1.378396    1.787929    0.156076
H        1.962885    2.703843    0.270934
N        0.098129    1.832517    0.077254
C       -0.601030    3.113196    0.139614
H       -1.182808    3.244568   -0.777262
H       -1.295410    3.097317    0.984599
H        0.096762    3.950017    0.254111
Pd      -0.827153   -0.035520   -0.141486
C       -2.955642   -1.100379   -0.344946
C       -2.819868    0.373012   -0.241209
H       -3.279748   -1.425846   -1.338255
H       -1.845488   -1.561176   -0.344656
H       -3.170148    0.836479    0.682552
H       -3.036478    0.960709   -1.133848
C       -3.672667   -1.835186    0.791810
H       -3.302600   -1.511217    1.769223
H       -4.744143   -1.617065    0.741098
H       -3.543166   -2.918256    0.712664

26
Pd-B-c_132, G=-587.443544 a.u.
C       -2.253447    0.151626    0.115273
C       -3.487198   -0.516389    0.210113
C       -3.200662   -1.887137    0.150928
C       -1.804803   -2.004673    0.021947
N       -1.238239   -0.782225    0.000822
H       -4.460569   -0.051957    0.308952
H       -3.906701   -2.706414    0.194703
H       -1.204031   -2.901661   -0.054444
C       -1.881171    1.521609    0.114309
H       -2.654885    2.291601    0.202152
N       -0.627354    1.857201    0.009317
C       -0.248230    3.256430    0.007886
H       -1.118912    3.921857    0.101858
H        0.437216    3.464550    0.839444
H        0.278583    3.505627   -0.922144
Pd       0.614692    0.053078   -0.145428
C        2.945148   -0.491585   -0.337654
C        1.874051   -1.534938   -0.294874
H        3.439642   -0.435888   -1.313344
H        2.432686    0.572987   -0.299458
H        1.855422   -2.164742    0.596532
H        1.706865   -2.099991   -1.212547
C        3.950080   -0.479568    0.819073
H        3.432354   -0.509148    1.783190
H        4.599623   -1.359318    0.754839
H        4.583422    0.413826    0.796962

24
Pd-B-c_133, G=-606.530117 a.u.
C       -2.052295    0.669646    0.087500
C       -3.423273    0.450136    0.182936
C       -3.899860   -0.865068    0.175186
C       -2.981171   -1.903758    0.071916
C       -1.614788   -1.606342   -0.020628
N       -1.156531   -0.350874   -0.013206
H       -4.963495   -1.067548    0.248103
H       -4.101362    1.294514    0.261376
H       -3.300793   -2.940328    0.061467
H       -0.875722   -2.394865   -0.102461
C       -1.480644    2.031601    0.088786
H       -2.174526    2.881135    0.168928
O       -0.272167    2.230180    0.003806
Pd       0.862949    0.278931   -0.147096
C        3.135921   -0.426026   -0.316815
C        2.004754   -1.386866   -0.291748
H        3.622645   -0.376590   -1.295838
H        2.662771    0.672041   -0.281834
H        1.898086   -2.002907    0.603269
H        1.768550   -1.911487   -1.218751
C        4.127567   -0.455620    0.850612
H        3.608679   -0.472659    1.813670
H        4.744329   -1.356726    0.774785
H        4.790953    0.413051    0.829221

26
Pd-B-c_134, G=-607.685675 a.u.
C        1.720226    1.540279    0.167019
H        2.358568    2.418240    0.286560
N        0.437301    1.672430    0.083567
C       -0.158455    3.006151    0.149217
H       -0.721681    3.196579   -0.769101
H       -0.851442    3.051964    0.994477
H        0.607568    3.780126    0.268988
C        2.373713    0.269478    0.109563
C        3.683756   -0.133171    0.171153
O        1.563917   -0.842561   -0.042673
C        3.686412   -1.553781    0.052186
H        4.543891    0.512079    0.287733
C        2.384734   -1.937134   -0.074707
H        4.547057   -2.207142    0.059932
H        1.893457   -2.891013   -0.190722
Pd      -0.686350   -0.074213   -0.145590
C       -2.935711   -0.893608   -0.357329
C       -2.598088    0.553697   -0.241252
H       -3.311712   -1.150291   -1.352795
H       -1.915971   -1.493003   -0.363431
H       -2.878920    1.054208    0.687141
H       -2.731362    1.174942   -1.127788
C       -3.759125   -1.517186    0.775086
H       -3.338701   -1.271404    1.754934
H       -4.782285   -1.130893    0.732784
H       -3.803592   -2.605452    0.679240

28
Pd-B-c_135, G=-912.552404 a.u.
C        2.219359    0.334564    0.086582
C        3.595179    0.083502    0.158120
C        4.060522   -1.230051    0.097808
C        3.139235   -2.265058   -0.032999
C        1.780827   -1.944677   -0.098630
N        1.322965   -0.688372   -0.041501
H        5.124779   -1.436826    0.152221
H        4.286657    0.913412    0.259612
H        3.451649   -3.302216   -0.084379
H        1.034224   -2.725721   -0.200913
C        1.693818    1.694451    0.145130
H        2.401810    2.512905    0.246342
C       -0.439894    3.697111    0.140516
H       -0.981816    3.975684   -0.768727
H       -1.098818    3.857721    0.999579
H        0.450804    4.323391    0.241236
P        0.039174    1.927353    0.053881
Pd      -0.859285   -0.142890   -0.147186
C       -3.003281   -1.335313   -0.337745
C       -2.875529    0.155970   -0.261533
H       -3.357795   -1.659074   -1.322061
H       -1.932951   -1.799174   -0.331472
H       -3.251486    0.627170    0.647928
H       -3.120072    0.718627   -1.162866
C       -3.751341   -2.018025    0.814510
H       -3.354012   -1.705529    1.785430
H       -4.810946   -1.746963    0.775555
H       -3.676670   -3.107007    0.744818

24
Pd-B-c_136, G=-929.499986 a.u.
C       -2.102787    0.487631    0.092254
C       -3.460100    0.157970    0.182779
C       -3.847962   -1.183452    0.164788
C       -2.861105   -2.155762    0.056258
C       -1.519463   -1.759222   -0.030622
N       -1.141186   -0.477593   -0.013742
H       -4.896167   -1.455740    0.233983
H       -4.197235    0.950017    0.265777
H       -3.105243   -3.212461    0.037304
H       -0.730887   -2.496986   -0.116092
C       -1.690540    1.882176    0.109028
H       -2.491109    2.616690    0.195045
S       -0.143305    2.418915    0.009374
Pd       0.882889    0.166460   -0.147072
C        3.114283   -0.650047   -0.318564
C        1.967161   -1.577636   -0.293034
H        3.599142   -0.599803   -1.298349
H        2.664212    0.478199   -0.283604
H        1.833110   -2.181252    0.606003
H        1.704300   -2.085513   -1.221416
C        4.103546   -0.686870    0.849898
H        3.582633   -0.704305    1.811794
H        4.714633   -1.591721    0.771919
H        4.772698    0.177495    0.832462

22
Pd-B-c_137, G=-568.043664 a.u.
C       -2.247514    0.438134    0.114320
C       -3.509655   -0.189377    0.211779
C       -3.272400   -1.561663    0.155777
C       -1.874120   -1.729645    0.026032
N       -1.263114   -0.537926    0.001354
H       -4.465067    0.310540    0.309977
H       -4.004559   -2.357405    0.201334
H       -1.310720   -2.651103   -0.048072
C       -1.826155    1.783628    0.109378
H       -2.578109    2.581708    0.196484
O       -0.614058    2.116710    0.008354
Pd       0.605980    0.254438   -0.145622
C        2.945539   -0.271086   -0.335928
C        1.867747   -1.312528   -0.294632
H        3.440448   -0.222154   -1.311668
H        2.437260    0.786559   -0.298820
H        1.846112   -1.944190    0.595783
H        1.698801   -1.877282   -1.212602
C        3.949962   -0.269170    0.821485
H        3.432632   -0.291007    1.785957
H        4.590432   -1.155502    0.757939
H        4.591529    0.617757    0.796714

22
Pd-B-c_138, G=-891.022822 a.u.
C       -2.290610    0.149961    0.117577
C       -3.473235   -0.643538    0.206124
C       -3.072808   -1.966400    0.139697
C       -1.655744   -1.952164    0.012098
N       -1.191451   -0.702509   -0.001021
H       -4.480940   -0.260695    0.305513
H       -3.696309   -2.850027    0.175661
H       -0.985928   -2.798956   -0.068100
C       -2.115080    1.526624    0.131982
H       -3.000161    2.154752    0.225535
S       -0.611527    2.295758    0.012666
Pd       0.662321    0.159090   -0.148277
C        2.975044   -0.399245   -0.334225
C        1.923761   -1.452390   -0.292442
H        3.467152   -0.331727   -1.310014
H        2.445042    0.669547   -0.302969
H        1.892591   -2.072850    0.604545
H        1.746170   -2.011853   -1.211025
C        3.973549   -0.357427    0.827031
H        3.452973   -0.399620    1.788895
H        4.648464   -1.217961    0.765202
H        4.579508    0.554180    0.804922

22
Pd-B-c_139, G=-588.258877 a.u.
C       -2.352194    0.507252    0.104406
C       -3.624532   -0.000492    0.198311
C       -3.512146   -1.418900    0.169168
C       -2.182265   -1.703909    0.059398
O       -1.450997   -0.550167    0.018094
H       -4.534192    0.579770    0.278581
H       -4.316070   -2.139229    0.222685
H       -1.619262   -2.623035    0.001473
C       -1.779677    1.821734    0.075820
H       -2.468397    2.674346    0.142982
O       -0.559198    2.020260   -0.020646
Pd       0.714431    0.198721   -0.150640
C        3.031941   -0.297050   -0.320097
C        2.025927   -1.364659   -0.285720
H        3.493079   -0.168959   -1.304289
H        2.394780    0.754747   -0.294532
H        1.953888   -1.969137    0.620365
H        1.808647   -1.900905   -1.210678
C        4.011317   -0.160578    0.847379
H        3.504309   -0.266817    1.810569
H        4.767782   -0.947942    0.764727
H        4.522956    0.804861    0.825976

22
Pd-B-c_140, G=-911.248723 a.u.
C        2.269949   -1.929604   -0.095358
C        3.610752   -1.669825    0.024150
C        3.732602   -0.268429    0.159444
C        2.451613    0.263732    0.115686
O        1.548410   -0.780353   -0.043077
H        1.701940   -2.840026   -0.218368
H        4.405963   -2.401590    0.014923
H        4.645080    0.301059    0.276044
C        1.962115    1.576235    0.197878
H        2.711522    2.357257    0.322513
S        0.370027    2.066287    0.125825
Pd      -0.746061    0.013549   -0.142281
C       -3.066432   -0.757678   -0.360778
C       -2.651386    0.675649   -0.234673
H       -3.473033   -0.970612   -1.355183
H       -2.100683   -1.408397   -0.376310
H       -2.906638    1.183999    0.696798
H       -2.758097    1.310890   -1.114827
C       -3.932758   -1.322324    0.772103
H       -3.485194   -1.126004    1.751343
H       -4.920696   -0.852282    0.746050
H       -4.067798   -2.401863    0.662635

33
Pd-B-c_141, G=-758.259505 a.u.
C        2.772116    0.968267    0.113091
C        1.601353   -1.241041    0.011353
C        2.861752   -1.847416    0.083930
C        4.034751   -1.061730    0.167576
C        4.031204    0.319568    0.184337
C        2.288233    2.263936    0.098498
C        0.478231    0.906589   -0.032728
H        2.930443   -2.927712    0.074776
H        4.989021   -1.580786    0.221477
H        4.942207    0.902167    0.248949
H        2.804006    3.209610    0.142310
N        0.902000    2.188049    0.009552
N        1.624340    0.166992    0.030985
C        0.034004    3.354749   -0.031719
H        0.160369    3.948464    0.879159
H        0.279839    3.973861   -0.900262
H       -0.996565    3.013242   -0.105857
N        0.372574   -1.743136   -0.073848
C        0.245631   -3.186662   -0.101350
H       -0.811329   -3.456157   -0.176071
H        0.767413   -3.636267   -0.962421
H        0.648321   -3.659814    0.809651
Pd      -1.156791   -0.219975   -0.149542
C       -3.609625   -0.200703   -0.278098
C       -2.759190    1.048296   -0.229951
H       -4.118247   -0.312023   -1.242390
H       -2.925251   -1.133970   -0.273266
H       -2.900145    1.651910    0.670503
H       -2.795264    1.662549   -1.132125
C       -4.576334   -0.403329    0.894709
H       -4.048294   -0.319524    1.850546
H       -5.359430    0.362674    0.872265
H       -5.059868   -1.385876    0.856995

37
Pd-B-c_142, G=-797.937528 a.u.
C       -2.726303    1.155317   -0.121259
C       -1.709308   -1.078727   -0.032117
C       -2.949416   -1.629461   -0.114128
C       -4.119305   -0.799832   -0.202039
C       -4.017665    0.561947   -0.205529
C       -2.209410    2.429515   -0.091689
C       -0.437397    1.019449    0.043115
H       -3.058017   -2.708195   -0.113138
H       -5.091933   -1.275390   -0.265928
H       -4.891076    1.201022   -0.271122
H       -2.702554    3.387854   -0.130997
N       -0.835285    2.311929    0.009105
N       -1.603605    0.306585   -0.036407
C        0.063523    3.467124    0.035441
H        0.163629    3.885152   -0.970020
H       -0.345293    4.224578    0.707478
H        1.036452    3.144647    0.398538
N       -0.444340   -1.775325    0.062368
C       -0.374087   -2.592319    1.308106
H       -1.122107   -3.395274    1.305348
H        0.620733   -3.038529    1.377090
H       -0.538156   -1.948268    2.174127
C       -0.209814   -2.628011   -1.138202
H        0.784066   -3.074776   -1.059806
H       -0.952953   -3.432033   -1.212850
H       -0.254782   -2.009642   -2.036713
Pd       1.200226   -0.125140    0.152708
C        3.640463   -0.110004    0.267706
C        2.788893    1.131729    0.241962
H        4.142319   -0.235119    1.232813
H        2.944519   -1.042152    0.259752
H        2.884860    1.746857   -0.654550
H        2.788177    1.725455    1.157142
C        4.598273   -0.304192   -0.914025
H        4.071897   -0.207979   -1.869194
H        5.383445    0.457672   -0.880208
H        5.078304   -1.286942   -0.881855

29
Pd-B-c_143, G=-738.871943 a.u.
C        2.795165    0.731720    0.116911
C        1.557506   -1.450932   -0.013170
C        2.792167   -2.090261    0.050985
C        3.991462   -1.340419    0.144955
C        4.031127    0.038770    0.179530
C        2.345060    2.039993    0.118410
C        0.499551    0.732275   -0.029924
H        2.808955   -3.173050    0.026470
H        4.929296   -1.888876    0.191918
H        4.961614    0.589133    0.251563
H        2.883381    2.972425    0.173893
N        0.956840    2.000415    0.028551
N        1.626843   -0.039984    0.024493
C        0.117517    3.189244    0.002621
H        0.255675    3.765859    0.922517
H        0.380531    3.814420   -0.856240
H       -0.921641    2.875659   -0.078939
O        0.381927   -1.947938   -0.100623
Pd      -1.141052   -0.378621   -0.159939
C       -3.610501   -0.361576   -0.289160
C       -2.733326    0.872722   -0.227726
H       -4.122960   -0.444682   -1.254226
H       -2.947165   -1.300412   -0.295981
H       -2.859872    1.470546    0.678855
H       -2.754055    1.498136   -1.122896
C       -4.582139   -0.549666    0.882197
H       -4.051958   -0.495617    1.839016
H       -5.342422    0.239137    0.870815
H       -5.093699   -1.516860    0.830326

37
Pd-B-c_144, G=-1084.576888 a.u.
C       -2.616997    1.518454   -0.109801
C       -1.887580   -0.827095   -0.047760
C       -3.194059   -1.207626   -0.127141
C       -4.253405   -0.241668   -0.200465
C       -3.973311    1.095059   -0.192106
C       -1.956530    2.723829   -0.076079
C       -0.358179    1.113171    0.035124
H       -3.440158   -2.264459   -0.135010
H       -5.279731   -0.586852   -0.262480
H       -4.755865    1.843999   -0.246327
H       -2.336918    3.732387   -0.106557
N       -0.608006    2.446741    0.010752
N       -1.604329    0.541125   -0.039598
C        0.417988    3.490592    0.067493
H        1.087765    3.399337   -0.788713
H       -0.074843    4.462764    0.039626
H        0.988205    3.400036    0.992916
C       -0.686560   -2.976709    1.503071
H       -1.614862   -3.545592    1.390160
H        0.148433   -3.678675    1.596262
H       -0.737885   -2.378743    2.417081
C       -0.508671   -3.004739   -1.398232
H        0.329837   -3.708308   -1.374703
H       -1.444920   -3.571769   -1.389135
H       -0.446390   -2.424689   -2.323028
P       -0.377471   -1.874779    0.055202
Pd       1.267825   -0.099816    0.146250
C        3.676325   -0.031371    0.275650
C        2.861798    1.219118    0.244480
H        4.163555   -0.180684    1.244644
H        2.954080   -0.969914    0.268283
H        2.957289    1.826814   -0.655453
H        2.841834    1.808314    1.160357
C        4.625798   -0.270440   -0.904412
H        4.106235   -0.144722   -1.859736
H        5.447461    0.451657   -0.865508
H        5.055651   -1.276189   -0.875243

29
Pd-B-c_145, G=-1061.853023 a.u.
C        2.763601    0.966386    0.117992
C        1.782879   -1.308611    0.014654
C        3.066051   -1.808468    0.095080
C        4.195060   -0.949409    0.185909
C        4.069392    0.418254    0.198398
C        2.211475    2.228442    0.095504
C        0.475482    0.768569   -0.047611
H        3.197855   -2.883968    0.087636
H        5.183333   -1.396749    0.246978
H        4.925355    1.079785    0.267382
H        2.675919    3.200526    0.138957
N        0.839494    2.073352   -0.006870
N        1.665828    0.087097    0.028686
C       -0.080923    3.202050   -0.026865
H       -1.053347    2.850319   -0.360981
H       -0.171431    3.635550    0.974380
H        0.294356    3.962917   -0.716736
S        0.313257   -2.222874   -0.100411
Pd      -1.205402   -0.302339   -0.164735
C       -3.630444   -0.209322   -0.254535
C       -2.780307    1.032386   -0.224643
H       -4.159739   -0.320684   -1.207321
H       -2.950556   -1.155934   -0.274405
H       -2.885217    1.638012    0.678001
H       -2.812960    1.637850   -1.132235
C       -4.563020   -0.421836    0.943810
H       -4.009723   -0.335026    1.884722
H       -5.353801    0.336424    0.942358
H       -5.036420   -1.409232    0.916773

33
Pd-B-c_146, G=-1101.511381 a.u.
C       -2.669233    1.268216   -0.094097
C       -1.857576   -1.034215   -0.279766
C       -3.136076   -1.452356   -0.492549
C       -4.227427   -0.521276   -0.487469
C       -4.001960    0.811521   -0.290721
C       -2.059639    2.483583    0.109969
C       -0.402302    0.931668    0.098470
H       -3.324107   -2.505717   -0.668529
H       -5.234044   -0.890975   -0.648639
H       -4.810726    1.533978   -0.287003
H       -2.480495    3.474001    0.180255
N       -0.705633    2.247828    0.221846
N       -1.617421    0.325899   -0.090718
C        0.278718    3.313306    0.427456
H        0.897040    3.427524   -0.465142
H       -0.253088    4.245162    0.621316
H        0.907402    3.071408    1.284639
S       -0.425061   -2.099816   -0.261431
C       -0.592222   -2.909760    1.387715
H       -1.497496   -3.518909    1.399811
H        0.282346   -3.556195    1.494978
H       -0.609230   -2.167055    2.186112
Pd       1.248694   -0.228524    0.058930
C        3.674069   -0.143593    0.123669
C        2.806715    1.073225    0.258147
H        4.207516   -0.364187    1.054204
H        2.992629   -1.090388    0.041616
H        2.855360    1.784595   -0.567110
H        2.802954    1.557330    1.234585
C        4.589235   -0.200624   -1.105603
H        4.026983   -0.011584   -2.025576
H        5.369406    0.562090   -1.018465
H        5.076152   -1.176177   -1.194180

28
Pd-B-c_147, G=-1106.378400 a.u.
C        4.220741   -1.206679    0.138349
C        2.928274   -1.729249    0.068184
C        1.717223   -1.038369    0.010357
C        4.655847    0.123340    0.169708
C        1.484020    0.338113    0.007438
C        3.887931    1.283640    0.137697
C        2.496617    1.405656    0.066586
H        5.007459   -1.956122    0.173812
H        2.853153   -2.812183    0.056912
H        5.731325    0.266122    0.226137
H        4.435446    2.223146    0.172026
C        0.428009    2.265341   -0.035424
H       -0.429055    2.923629   -0.076115
C        1.765362    2.612687    0.036275
H        2.175563    3.612729    0.063798
N        0.251742    0.910304   -0.052811
Cl       0.286780   -2.083800   -0.070684
Pd      -1.504632   -0.183034   -0.154176
C       -3.882817    0.046975   -0.254765
C       -2.963516    1.216422   -0.228737
H       -4.380186   -0.066970   -1.223099
H       -3.211390   -0.933442   -0.259849
H       -2.954755    1.819945    0.680313
H       -2.859713    1.797802   -1.145361
C       -4.831691   -0.133026    0.935084
H       -4.297518   -0.045519    1.885938
H       -5.604365    0.641405    0.901128
H       -5.326330   -1.107587    0.903248

28
Pd-B-c_148, G=-1106.412406 a.u.
C        2.887791   -1.938984    0.088067
C        1.696819   -1.252831    0.021231
C        1.639874    0.165842    0.022002
C        2.889282    0.866510    0.096012
C        4.108432    0.143953    0.164577
C        4.108288   -1.230905    0.160715
H        2.886282   -3.023841    0.084578
C        2.859980    2.282639    0.097554
H        5.040025    0.698855    0.219814
H        5.039171   -1.785554    0.212845
C        1.656094    2.943343    0.028929
C        0.472853    2.187484   -0.041345
H        3.796337    2.830523    0.153076
H        1.596193    4.025822    0.027534
H       -0.486021    2.687791   -0.096307
N        0.449249    0.855818   -0.045193
Cl       0.207202   -2.201064   -0.068473
Pd      -1.377547   -0.200736   -0.154713
C       -3.745448    0.104279   -0.265357
C       -2.797999    1.246036   -0.236627
H       -4.237826   -0.005143   -1.236763
H       -3.090587   -0.894554   -0.266856
H       -2.775827    1.848710    0.673150
H       -2.672713    1.820923   -1.155102
C       -4.701313   -0.060711    0.920674
H       -4.170795    0.022029    1.873928
H       -5.463177    0.724107    0.880143
H       -5.208977   -1.028406    0.888570

28
Pd-B-c_149, G=-746.017699 a.u.
C        4.093275   -1.477539    0.108787
C        2.772953   -1.919622    0.029843
C        1.627660   -1.135990   -0.014116
C        4.605577   -0.172324    0.163110
C        1.478386    0.245955    0.007018
C        3.917983    1.038309    0.152004
C        2.535334    1.253824    0.083466
H        4.836880   -2.269934    0.131342
H        2.598503   -2.991165   -0.001976
H        5.687890   -0.099354    0.221677
H        4.529099    1.936951    0.202784
C        0.502995    2.208169   -0.004681
H       -0.323386    2.905524   -0.034538
C        1.857352    2.493201    0.072797
H        2.309579    3.474332    0.116593
N        0.267732    0.863089   -0.044346
F        0.455615   -1.833949   -0.090878
Pd      -1.466310   -0.252118   -0.161489
C       -3.861164   -0.150123   -0.263144
C       -2.988801    1.059582   -0.221767
H       -4.355492   -0.265661   -1.232945
H       -3.154824   -1.094459   -0.278469
H       -3.007026    1.653462    0.693731
H       -2.909732    1.657799   -1.130256
C       -4.806072   -0.373257    0.922982
H       -4.275867   -0.284291    1.875960
H       -5.601231    0.378418    0.899200
H       -5.271648   -1.361377    0.875946

28
Pd-B-c_150, G=-746.049390 a.u.
C        2.676433   -2.158808    0.051656
C        1.563514   -1.365466   -0.002597
C        1.615384    0.045373    0.018613
C        2.907109    0.652705    0.101453
C        4.062926   -0.170121    0.157986
C        3.948686   -1.542377    0.133539
H        2.570256   -3.238147    0.031259
C        2.959482    2.068803    0.122401
H        5.038433    0.302057    0.220664
H        4.834102   -2.167628    0.176747
C        1.793727    2.799252    0.063584
C        0.561686    2.122221   -0.016784
H        3.924201    2.564185    0.184812
H        1.801214    3.883341    0.077504
H       -0.367377    2.678283   -0.064262
N        0.464461    0.795960   -0.038915
F        0.324408   -1.952015   -0.082579
Pd      -1.339235   -0.270364   -0.160262
C       -3.725565   -0.078212   -0.274908
C       -2.813088    1.098359   -0.234481
H       -4.214779   -0.188051   -1.247921
H       -3.044431   -1.046814   -0.281024
H       -2.816764    1.696437    0.678929
H       -2.709993    1.688341   -1.146450
C       -4.682530   -0.271720    0.906399
H       -4.157069   -0.189160    1.862520
H       -5.459065    0.498798    0.871427
H       -5.171408   -1.248541    0.862271

30
Pd-B-c_151, G=-702.098539 a.u.
C        2.754001    1.785814    0.155943
C        1.505782    1.023715    0.052568
C        3.943432    1.127213    0.201633
C        1.665497   -0.420698    0.007475
C        2.939630   -1.093700    0.057130
C        4.063916   -0.328882    0.153010
C        2.600850   -2.508001   -0.017659
H        3.287975   -3.342616   -0.009102
C        1.240415   -2.562278   -0.100718
H        4.861350    1.701889    0.278248
H        5.057689   -0.766508    0.195005
H        0.596995   -3.427963   -0.172717
N        0.667233   -1.267937   -0.084644
H        2.735631    2.867516    0.196336
C       -0.064920    2.879910    0.028122
H       -0.628549    3.120322   -0.879255
H       -0.724885    3.056491    0.883877
H        0.801020    3.540987    0.099258
N        0.279127    1.466629   -0.004220
Pd      -1.181762   -0.071326   -0.152496
C       -3.540767   -0.436870   -0.283549
C       -2.958028    0.925620   -0.226975
H       -3.976781   -0.669103   -1.260197
H       -2.626504   -1.215887   -0.293097
H       -3.123946    1.495413    0.688902
H       -3.007500    1.530266   -1.133256
C       -4.414574   -0.892104    0.889620
H       -3.935104   -0.676108    1.849137
H       -5.369705   -0.358535    0.854729
H       -4.622568   -1.964476    0.839405

32
Pd-B-c_152, G=-741.025134 a.u.
C       -3.921082    1.417070    0.128979
C       -2.604186    1.805014    0.051340
C       -1.402207    1.010064   -0.008031
C       -4.536638    0.134886    0.176191
C       -1.455030   -0.432937    0.009688
C       -3.923492   -1.094530    0.154062
C       -2.537166   -1.364921    0.079255
H       -4.627325    2.246352    0.160276
H       -5.622324    0.140787    0.236871
H       -4.571651   -1.968907    0.198854
C       -0.565584   -2.457968   -0.020944
H        0.232627   -3.186657   -0.058964
C       -1.929907   -2.656574    0.057551
H       -2.448415   -3.605941    0.095625
N       -0.284149   -1.118593   -0.049391
N       -0.183939    1.534489   -0.081796
C       -0.003865    2.976361   -0.107860
H       -0.493612    3.446383   -0.974802
H       -0.390087    3.465506    0.799917
H        1.063831    3.197908   -0.172670
H       -2.446345    2.878201    0.031817
Pd       1.374413    0.045281   -0.152312
C        3.766818    0.002661   -0.255312
C        2.950616   -1.248944   -0.223974
H        4.270635    0.154901   -1.215802
H        3.031355    0.932288   -0.256395
H        3.040919   -1.853684    0.680478
H        2.949364   -1.850596   -1.133700
C        4.701907    0.255643    0.931776
H        4.170072    0.123129    1.879363
H        5.533684   -0.456818    0.905886
H        5.119787    1.268011    0.911566

32
Pd-B-c_153, G=-741.040972 a.u.
C       -2.542344    2.047739    0.073739
C       -1.382922    1.240529    0.004967
C       -1.605649   -0.192498    0.022511
C       -2.920919   -0.751606    0.103633
C       -4.038405    0.112828    0.169289
C       -3.823241    1.482100    0.152942
H       -2.442695    3.127073    0.064989
C       -3.015917   -2.166079    0.112647
H       -5.038770   -0.304541    0.230912
H       -4.678930    2.152329    0.203320
C       -1.881212   -2.946422    0.045314
C       -0.623658   -2.322194   -0.032367
H       -3.999368   -2.626224    0.173394
H       -1.937859   -4.030273    0.051044
H        0.293203   -2.896448   -0.086837
N       -0.502479   -0.995726   -0.042514
N       -0.108092    1.660149   -0.074360
C        0.141554    3.084850   -0.093864
H       -0.224251    3.589928    0.817107
H        1.217769    3.265891   -0.162574
H       -0.336265    3.585282   -0.954047
Pd       1.269635    0.066793   -0.152205
C        3.642940   -0.137980   -0.268023
C        2.765862   -1.341245   -0.235443
H        4.144430   -0.000570   -1.231743
H        2.950429    0.836458   -0.261980
H        2.827136   -1.950948    0.668607
H        2.726075   -1.938037   -1.148021
C        4.593831    0.074471    0.914136
H        4.063562   -0.042391    1.864533
H        5.398117   -0.668531    0.878288
H        5.048665    1.070606    0.895673

36
Pd-B-c_154, G=-780.689561 a.u.
C        4.018625   -1.236600    0.145477
C        2.684817   -1.642481    0.070626
C        1.515778   -0.873537    0.010479
C        4.576312    0.047833    0.182247
C        1.457882    0.522901    0.013857
C        3.920743    1.274807    0.152073
C        2.544993    1.512709    0.077697
H        4.738050   -2.051302    0.180788
H        2.541077   -2.718757    0.057406
H        5.660463    0.088273    0.241785
H        4.550787    2.161030    0.190610
N        0.273662    1.189394   -0.048040
C        0.542041    2.523673   -0.027858
H       -0.265679    3.242173   -0.069335
N        0.218747   -1.565593   -0.063763
C        0.122802   -2.391735   -1.300620
H        0.283218   -1.756413   -2.174064
H        0.853307   -3.211029   -1.309689
H       -0.880227   -2.821337   -1.351804
C       -0.011014   -2.403481    1.147224
H        0.053044   -1.776682    2.039018
H       -1.013380   -2.833122    1.084502
H        0.714483   -3.223314    1.228141
C        1.905829    2.769982    0.047934
H        2.387571    3.737591    0.078371
Pd      -1.420255    0.046841   -0.147550
C       -3.805792    0.135257   -0.259993
C       -2.964585    1.362730   -0.233561
H       -4.290321   -0.020958   -1.228813
H       -3.070435   -0.806181   -0.250054
H       -3.016428    1.971606    0.670525
H       -2.912866    1.951096   -1.150088
C       -4.751629   -0.101616    0.921693
H       -4.233708    0.032926    1.876293
H       -5.574851    0.618338    0.875265
H       -5.180065   -1.107869    0.897431

36
Pd-B-c_155, G=-780.727792 a.u.
C        2.633495   -1.877764    0.095426
C        1.491905   -1.103127    0.024466
C        1.613150    0.313627    0.028175
C        2.909752    0.911351    0.104751
C        4.055413    0.078616    0.176188
C        3.917036   -1.290128    0.171476
H        2.555100   -2.960493    0.093279
C        2.991219    2.326608    0.105630
H        5.037421    0.538609    0.234206
H        4.791325   -1.930607    0.225957
C        1.842074    3.079872    0.033967
C        0.599408    2.421094   -0.039124
H        3.966527    2.801715    0.163138
H        1.869443    4.163771    0.032356
H       -0.322639    2.987639   -0.096570
N        0.484246    1.097636   -0.042063
N        0.154647   -1.696067   -0.055344
C        0.008633   -2.520810   -1.288336
H        0.691065   -3.380401   -1.283741
H       -1.018031   -2.890508   -1.345145
H        0.216954   -1.903541   -2.164462
C       -0.138737   -2.518034    1.152845
H       -1.164860   -2.887634    1.086440
H        0.538867   -3.377751    1.232229
H       -0.036842   -1.898910    2.046336
Pd      -1.294456    0.030325   -0.147268
C       -3.669424    0.276254   -0.274922
C       -2.755364    1.447000   -0.246243
H       -4.152568    0.141047   -1.247551
H       -2.987020   -0.709906   -0.255320
H       -2.774893    2.059657    0.657047
H       -2.661491    2.027108   -1.165208
C       -4.635419    0.095003    0.900006
H       -4.119201    0.205856    1.858510
H       -5.418387    0.857862    0.842972
H       -5.116919   -0.886841    0.875867

26
Pd-B-c_156, G=-682.678017 a.u.
C       -2.696440   -1.990771    0.156453
C       -1.470894   -1.182822    0.053498
C       -3.900562   -1.363951    0.203543
C       -1.669553    0.254879    0.011028
C       -2.951755    0.894456    0.062000
C       -4.055625    0.100208    0.157023
C       -2.637348    2.320106   -0.011771
H       -3.338660    3.143386   -0.002258
C       -1.275022    2.401081   -0.095343
H       -4.808250   -1.954961    0.279294
H       -5.061334    0.509854    0.200069
H       -0.648804    3.279091   -0.166590
N       -0.681676    1.119696   -0.080718
H       -2.601170   -3.070594    0.191730
O       -0.316347   -1.657217    0.002815
Pd       1.203974   -0.067173   -0.153274
C        3.570465    0.180121   -0.281528
C        2.930147   -1.144728   -0.227411
H        4.004020    0.407694   -1.260249
H        2.662282    0.994987   -0.293672
H        3.026502   -1.723266    0.692724
H        2.906741   -1.747991   -1.135604
C        4.447598    0.617138    0.894494
H        3.966886    0.399818    1.852747
H        5.395433    0.070911    0.852987
H        4.669976    1.686601    0.850030

28
Pd-B-c_157, G=-721.634999 a.u.
C        3.857880   -1.656281    0.090731
C        2.529041   -1.999848    0.006283
C        1.364302   -1.157608   -0.035840
C        4.502719   -0.389477    0.162345
C        1.451255    0.272107    0.008917
C        3.931097    0.862091    0.164898
C        2.554932    1.181261    0.096239
H        4.542650   -2.503289    0.105631
H        2.287946   -3.059134   -0.036961
H        5.587951   -0.425733    0.222455
H        4.610300    1.711284    0.226658
C        0.600278    2.307146    0.016813
H       -0.179456    3.056770   -0.006761
C        1.972902    2.479765    0.099052
H        2.505096    3.420583    0.154917
O        0.207591   -1.701709   -0.116493
N        0.287484    0.980930   -0.037390
Pd      -1.368084   -0.193462   -0.162229
C       -3.764286   -0.220278   -0.266523
C       -2.966179    1.046275   -0.214576
H       -4.267221   -0.359141   -1.229386
H       -3.016132   -1.129127   -0.284231
H       -3.065477    1.636332    0.698911
H       -2.972523    1.663335   -1.114297
C       -4.695914   -0.502657    0.916874
H       -4.165067   -0.383425    1.866754
H       -5.534896    0.201579    0.904291
H       -5.102581   -1.518579    0.876934

28
Pd-B-c_158, G=-721.651290 a.u.
C        2.457658   -2.235774    0.035580
C        1.328547   -1.400007   -0.021032
C        1.586130    0.021045    0.017818
C        2.912362    0.551853    0.107931
C        4.004488   -0.343718    0.161176
C        3.756090   -1.707553    0.124250
H        2.297786   -3.309271    0.008345
C        3.035845    1.964249    0.137478
H        5.016013    0.045265    0.229632
H        4.594708   -2.399162    0.165047
C        1.915484    2.765171    0.080563
C        0.642705    2.166534   -0.007131
H        4.027060    2.406469    0.205484
H        1.991890    3.847472    0.101837
H       -0.260941    2.763234   -0.053721
N        0.492310    0.846979   -0.036682
O        0.107104   -1.840151   -0.104255
Pd      -1.266832   -0.226409   -0.161233
C       -3.652450   -0.098479   -0.275614
C       -2.792927    1.122643   -0.229383
H       -4.154071   -0.226458   -1.240525
H       -2.946396   -1.050018   -0.282252
H       -2.865928    1.722887    0.680455
H       -2.763786    1.731301   -1.134900
C       -4.600282   -0.333812    0.904927
H       -4.070410   -0.226361    1.856675
H       -5.411063    0.402462    0.880021
H       -5.045517   -1.333552    0.872075

32
Pd-B-c_159, G=-761.279502 a.u.
C       -4.065311    1.262753    0.135471
C       -2.749769    1.720229    0.061099
C       -1.563395    0.977714    0.003047
C       -4.587649   -0.037234    0.173697
C       -1.455976   -0.425911    0.008516
C       -3.893911   -1.240255    0.145717
C       -2.509195   -1.434051    0.072790
H       -4.808886    2.055465    0.169306
H       -5.669991   -0.107802    0.232394
H       -4.493519   -2.147252    0.184778
O       -0.347079    1.603744   -0.067820
N       -0.252447   -1.053090   -0.051713
C       -0.483088   -2.400075   -0.029455
H        0.344627   -3.094993   -0.069377
C       -1.835260   -2.678976    0.045585
H       -2.295212   -3.656994    0.077458
C       -0.251853    3.045174   -0.090606
H       -0.662767    3.468902    0.829573
H        0.813470    3.260338   -0.152569
H       -0.762799    3.446961   -0.969576
H       -2.645941    2.798343    0.047100
Pd       1.453162    0.081037   -0.152157
C        3.847082   -0.006705   -0.255928
C        2.983271   -1.223080   -0.230096
H        4.339876    0.129517   -1.223688
H        3.131302    0.935179   -0.254474
H        3.016092   -1.830293    0.676140
H        2.918995   -1.812016   -1.145669
C        4.792371    0.208104    0.930895
H        4.264864    0.097210    1.883158
H        5.594472   -0.535732    0.894187
H        5.249805    1.201033    0.900615

32
Pd-B-c_160, G=-761.264322 a.u.
C        4.111858   -0.852644    0.116838
C        2.746967   -1.263071    0.033767
C        1.598773   -0.475786   -0.003005
C        4.566934    0.431744    0.178138
C        1.330674    0.940985    0.023826
C        3.795316    1.636677    0.173388
C        2.445947    1.863121    0.109534
H        4.846247   -1.653479    0.131506
H        5.642739    0.569683    0.238171
H        4.394368    2.542792    0.231475
O        0.503953   -1.302913   -0.084798
N        0.072892    1.349691   -0.030940
H        2.164731    2.908620    0.125868
C       -0.229728    2.783155   -0.007366
H       -1.306702    2.923063   -0.064329
H        0.122949    3.252217    0.920018
H        0.223322    3.302843   -0.861198
C        0.948015   -2.605823   -0.100321
C        2.296205   -2.632513   -0.030472
H        2.924703   -3.511948   -0.023775
H        0.179420   -3.360254   -0.163284
Pd      -1.444867   -0.070072   -0.151539
C       -3.827722   -0.356693   -0.261380
C       -3.161211    0.976869   -0.215941
H       -4.292219   -0.554038   -1.232688
H       -2.973589   -1.173773   -0.271016
H       -3.288294    1.558693    0.699000
H       -3.188287    1.581584   -1.123500
C       -4.728634   -0.733266    0.919609
H       -4.225336   -0.555762    1.874902
H       -5.636929   -0.123165    0.891236
H       -5.025478   -1.784820    0.873688

32
Pd-B-c_161, G=-761.313013 a.u.
C       -2.681926    1.955450    0.081368
C       -1.532239    1.197256    0.014792
C       -1.607657   -0.226791    0.022515
C       -2.890862   -0.849211    0.100042
C       -4.057816   -0.044457    0.167683
C       -3.947572    1.325161    0.158053
H       -2.634927    3.037463    0.076040
C       -2.934782   -2.265475    0.105047
H       -5.028516   -0.526548    0.226309
H       -4.835844    1.946312    0.209464
C       -1.767243   -2.991454    0.036330
C       -0.541333   -2.305339   -0.037825
H       -3.897815   -2.764730    0.163348
H       -1.769561   -4.075709    0.037834
H        0.392986   -2.851350   -0.092999
N       -0.458124   -0.977875   -0.044576
C       -0.103917    3.156664   -0.081213
H       -0.498877    3.591835    0.841331
H        0.967911    3.336103   -0.148067
H       -0.608633    3.579556   -0.954625
O       -0.261088    1.724251   -0.061972
Pd       1.327572    0.099478   -0.152551
C        3.711392   -0.110147   -0.268174
C        2.793671   -1.282266   -0.240110
H        4.201774    0.011893   -1.239014
H        3.031779    0.864816   -0.261200
H        2.803672   -1.891610    0.665759
H        2.698482   -1.864764   -1.157680
C        4.669443    0.068443    0.914134
H        4.143944   -0.026282    1.869188
H        5.444333   -0.703353    0.870067
H        5.161607    1.044488    0.883573

30
Pd-B-c_162, G=-988.715834 a.u.
C        3.080820    1.484576    0.155857
C        1.766143    0.892810    0.061123
C        4.191530    0.685289    0.190431
C        1.707858   -0.549246    0.007373
C        2.891049   -1.375324    0.045293
C        4.112201   -0.757145    0.135609
C        2.394559   -2.732212   -0.031248
H        2.979072   -3.641578   -0.030561
C        1.031922   -2.627958   -0.105388
H        5.173872    1.141242    0.261652
H        5.035291   -1.330007    0.167424
H        0.298230   -3.419324   -0.175777
N        0.608751   -1.289320   -0.081849
H        3.188069    2.562935    0.199657
C        0.242255    3.447390    0.057408
H        1.259446    3.835127    0.151255
H       -0.213773    3.840549   -0.858031
H       -0.356748    3.788015    0.909035
P        0.223209    1.616428    0.001637
Pd      -1.259691   -0.112440   -0.151643
C       -3.662403   -0.589081   -0.285009
C       -3.095588    0.793909   -0.230096
H       -4.116245   -0.800986   -1.258904
H       -2.777054   -1.355254   -0.295983
H       -3.287152    1.361680    0.681788
H       -3.174561    1.398159   -1.134304
C       -4.549595   -1.017691    0.891088
H       -4.056314   -0.829022    1.849791
H       -5.485354   -0.450607    0.869480
H       -4.794878   -2.081797    0.832824

36
Pd-B-c_163, G=-1067.330657 a.u.
C       -4.194210    0.863312    0.167204
C       -2.898825    1.383804    0.098439
C       -1.666446    0.720499    0.028669
C       -4.629535   -0.467294    0.185643
C       -1.475906   -0.665985    0.012744
C       -3.865391   -1.630414    0.138915
C       -2.474848   -1.750646    0.062387
H       -4.984947    1.608743    0.213236
H       -2.854370    2.470300    0.099842
H       -5.705321   -0.609686    0.243798
H       -4.416259   -2.568495    0.164839
N       -0.234749   -1.234974   -0.057698
C       -0.398555   -2.587441   -0.055311
H        0.463757   -3.238417   -0.105918
C       -0.336351    2.836805   -1.494899
H       -0.406288    2.249975   -2.415097
H       -1.234478    3.453782   -1.390199
H        0.534030    3.496218   -1.574428
C       -0.178195    2.832046    1.407066
H       -0.149073    2.242165    2.327494
H        0.696448    3.490495    1.394189
H       -1.081511    3.450350    1.402182
C       -1.735794   -2.949495    0.016216
H       -2.134101   -3.954702    0.033179
P       -0.085805    1.708728   -0.055184
Pd       1.500807   -0.089986   -0.149446
C        3.859339   -0.362220   -0.256881
C        2.981113   -1.545202   -0.244428
H        4.345448   -0.200112   -1.223705
H        3.149935    0.636234   -0.246510
H        2.976977   -2.154888    0.659401
H        2.877480   -2.110579   -1.169839
C        4.796742   -0.145551    0.934339
H        4.269840   -0.288068    1.882686
H        5.614797   -0.871264    0.884398
H        5.231991    0.857915    0.926005

36
Pd-B-c_164, G=-1067.367966 a.u.
C       -2.879906    1.600377    0.118181
C       -1.665615    0.938624    0.040656
C       -1.651049   -0.488071    0.030258
C       -2.890840   -1.200497    0.100179
C       -4.108317   -0.475198    0.178630
C       -4.105192    0.900315    0.187567
H       -2.903279    2.686914    0.126459
C       -2.861625   -2.616734    0.088290
H       -5.041816   -1.028218    0.231193
H       -5.037435    1.452699    0.247392
C       -1.655451   -3.271303    0.010129
C       -0.473923   -2.509253   -0.056022
H       -3.796127   -3.168486    0.140971
H       -1.590452   -4.353553   -0.001956
H        0.486779   -3.004827   -0.118470
N       -0.455211   -1.178744   -0.046933
C       -0.030448    2.941087    1.408386
H       -0.034911    2.351733    2.329473
H        0.887586    3.536922    1.383548
H       -0.889685    3.619618    1.411865
P       -0.053900    1.813521   -0.051590
C       -0.205685    2.956915   -1.491355
H       -1.059178    3.634230   -1.384122
H        0.708664    3.553643   -1.570695
H       -0.320754    2.377444   -2.411554
Pd       1.374374   -0.094113   -0.150602
C        3.718078   -0.467068   -0.270562
C        2.804271   -1.615965   -0.253250
H        4.198593   -0.310898   -1.241052
H        3.030136    0.560853   -0.256073
H        2.779980   -2.222533    0.652665
H        2.671220   -2.173992   -1.179689
C        4.664902   -0.268158    0.915443
H        4.141623   -0.403409    1.866759
H        5.469646   -1.008208    0.858159
H        5.117970    0.727255    0.906031

26
Pd-B-c_165, G=-1005.665826 a.u.
C       -2.959832   -1.756210    0.166097
C       -1.671281   -1.081813    0.065584
C       -4.111537   -1.026502    0.201751
C       -1.708226    0.343213    0.010066
C       -2.924631    1.100784    0.048013
C       -4.113470    0.429790    0.142630
C       -2.493443    2.487647   -0.033243
H       -3.122010    3.368005   -0.033694
C       -1.120616    2.450401   -0.109640
H       -5.067454   -1.534884    0.276553
H       -5.066166    0.951771    0.175282
H       -0.427251    3.276535   -0.183088
N       -0.643930    1.141887   -0.082872
H       -2.979750   -2.839870    0.211133
S       -0.207934   -1.903975    0.015748
Pd       1.231190   -0.017468   -0.149245
C        3.633954    0.375134   -0.286153
C        3.025025   -0.984256   -0.225818
H        4.087381    0.578080   -1.262042
H        2.756143    1.162719   -0.299896
H        3.182278   -1.557368    0.689758
H        3.064883   -1.595175   -1.128654
C        4.526859    0.793088    0.888449
H        4.032659    0.611197    1.847802
H        5.454007    0.211995    0.865079
H        4.788156    1.853244    0.828771

28
Pd-B-c_166, G=-1044.613674 a.u.
C        4.110374   -1.319340    0.135114
C        2.813097   -1.788554    0.059658
C        1.575918   -1.085414   -0.001148
C        4.619611    0.000039    0.175656
C        1.483480    0.331696    0.007810
C        3.910713    1.181929    0.148295
C        2.513482    1.349814    0.073677
H        4.870065   -2.098676    0.168991
H        2.705995   -2.870108    0.043143
H        5.702112    0.084832    0.235545
H        4.491183    2.102440    0.188686
C        0.476995    2.296959   -0.029266
H       -0.362782    2.977335   -0.069350
C        1.827695    2.590764    0.047590
H        2.279453    3.573475    0.081331
N        0.269419    0.949941   -0.052869
S        0.128389   -2.033676   -0.090065
Pd      -1.441127   -0.161382   -0.155868
C       -3.810657    0.025571   -0.251129
C       -2.951398    1.238772   -0.219627
H       -4.318373   -0.110289   -1.211648
H       -3.109417   -0.945312   -0.260663
H       -2.993441    1.839255    0.690429
H       -2.905936    1.836031   -1.130403
C       -4.745307   -0.206247    0.940345
H       -4.205565   -0.088880    1.885251
H       -5.560294    0.525447    0.918366
H       -5.185349   -1.208687    0.919526

28
Pd-B-c_167, G=-1044.636403 a.u.
C        2.779926   -2.003251    0.080849
C        1.572211   -1.307181    0.011198
C        1.640393    0.125092    0.021931
C        2.908513    0.793689    0.100634
C        4.099285    0.031404    0.168832
C        4.021631   -1.346463    0.158349
H        2.749157   -3.088666    0.073965
C        2.915240    2.209471    0.106572
H        5.054690    0.544820    0.228157
H        4.929944   -1.941205    0.210281
C        1.731616    2.907068    0.037878
C        0.524783    2.187337   -0.037154
H        3.867340    2.731335    0.165744
H        1.705553    3.991687    0.040173
H       -0.425051    2.704430   -0.092375
N        0.476365    0.858340   -0.044713
S        0.041605   -2.157195   -0.085626
Pd      -1.329451   -0.177579   -0.155602
C       -3.678935    0.108501   -0.262236
C       -2.794177    1.295991   -0.227826
H       -4.179273   -0.026227   -1.226552
H       -2.995195   -0.889866   -0.265676
H       -2.822140    1.896106    0.683386
H       -2.725824    1.888644   -1.140589
C       -4.622844   -0.111305    0.923731
H       -4.088473    0.004926    1.871698
H       -5.431299    0.627355    0.892220
H       -5.070781   -1.110077    0.903700

32
Pd-B-c_168, G=-1084.266395 a.u.
C        4.171999    1.024520   -0.400440
C        2.871495    1.533382   -0.403799
C        1.654649    0.862689   -0.226672
C        4.625219   -0.291350   -0.247056
C        1.467792   -0.509917   -0.032083
C        3.874492   -1.448166   -0.056912
C        2.485374   -1.574542    0.037037
H        4.950381    1.768008   -0.554724
H        2.795896    2.603000   -0.580407
H        5.702520   -0.426400   -0.289839
H        4.435356   -2.376288    0.031875
C        0.424201   -2.421475    0.289148
H       -0.427587   -3.072013    0.434561
C        1.764721   -2.769571    0.241729
H        2.180374   -3.762333    0.346324
N        0.240598   -1.079453    0.128742
S        0.157119    1.880947   -0.334289
C        0.308966    2.909566    1.184880
H       -0.578976    3.545928    1.204849
H        0.339389    2.281397    2.076057
H        1.199143    3.538035    1.120116
Pd      -1.489565    0.052636    0.074570
C       -3.861191   -0.163590    0.187522
C       -2.967461   -1.338283    0.325741
H       -4.366395    0.092923    1.123916
H       -3.166779    0.811781    0.072531
H       -2.961318   -2.055279   -0.496286
H       -2.882286   -1.794039    1.312202
C       -4.789066   -0.112133   -1.030289
H       -4.245961   -0.343063   -1.951630
H       -5.586867   -0.851356   -0.906909
H       -5.252111    0.872705   -1.138237

32
Pd-B-c_169, G=-1084.302979 a.u.
C       -2.829096   -1.741704   -0.521721
C       -1.637542   -1.085871   -0.271649
C       -1.626114    0.324441   -0.068941
C       -2.873103    1.028368   -0.097892
C       -4.077297    0.315760   -0.336372
C       -4.056828   -1.043110   -0.547343
H       -2.820892   -2.812187   -0.704688
C       -2.860323    2.428909    0.114247
H       -5.013248    0.866429   -0.355751
H       -4.976376   -1.585733   -0.740573
C       -1.666996    3.074787    0.337463
C       -0.479370    2.320890    0.340175
H       -3.798320    2.976776    0.097057
H       -1.617602    4.144782    0.505321
H        0.473305    2.809132    0.504556
N       -0.445725    1.004676    0.144334
S       -0.107348   -2.029206   -0.248223
C       -0.209324   -2.853426    1.396746
H       -1.061857   -3.535255    1.404396
H        0.713856   -3.426725    1.511502
H       -0.296208   -2.117447    2.197168
Pd       1.367006   -0.072610    0.072173
C        3.728886    0.246153    0.121889
C        2.798751    1.385302    0.274875
H        4.264281    0.009020    1.046544
H        3.059105   -0.757239    0.033284
H        2.741239    2.093303   -0.553289
H        2.721073    1.843341    1.261401
C        4.622715    0.207476   -1.121139
H        4.049053    0.418228   -2.028610
H        5.405197    0.966811   -1.024138
H        5.106635   -0.766470   -1.234935

26
Pd-B-c_170, G=-1067.907789 a.u.
C        3.212865   -1.513945    0.114535
C        1.913644   -1.048830    0.035534
C        1.628734    0.314180    0.022501
C        2.692273    1.268734    0.091775
C        4.016615    0.799695    0.172371
C        4.262317   -0.569081    0.182912
H        4.845658    1.500932    0.226154
H        5.283702   -0.934035    0.244948
C        0.691346    2.301789   -0.029610
H       -0.119155    3.017308   -0.078142
N        0.420168    0.951485   -0.050851
C        2.047940    2.546219    0.055751
H        2.522450    3.518135    0.088300
H        3.421813   -2.578336    0.123702
Cl       0.517808   -2.167552   -0.055412
Pd      -1.249104   -0.183779   -0.156540
C       -3.659475    0.051863   -0.273259
C       -2.697385    1.204640   -0.240456
H       -4.174709   -0.023692   -1.236834
H       -3.043675   -0.937945   -0.272723
H       -2.708261    1.817128    0.662827
H       -2.606784    1.796974   -1.151516
C       -4.624635   -0.066361    0.911558
H       -4.083369   -0.018339    1.861805
H       -5.345382    0.757858    0.887251
H       -5.182856   -1.007587    0.881347

26
Pd-B-c_171, G=-707.539027 a.u.
C        3.033681   -1.783013    0.075619
C        1.789279   -1.201095    0.006603
C        1.624484    0.176951    0.020529
C        2.752379    1.042433    0.108251
C        4.035211    0.458062    0.179688
C        4.160569   -0.926267    0.162885
H        4.922622    1.082232    0.247521
H        5.147684   -1.376628    0.217809
C        0.826324    2.223028    0.005969
H        0.070425    2.996964   -0.028853
N        0.461038    0.897360   -0.041349
C        2.199840    2.364088    0.096475
H        2.740967    3.299781    0.147608
H        3.140780   -2.862385    0.063209
F        0.624361   -1.958915   -0.081587
Pd      -1.194057   -0.239093   -0.163256
C       -3.624041   -0.123795   -0.279672
C       -2.702372    1.066611   -0.232515
H       -4.137956   -0.200535   -1.243940
H       -2.976483   -1.084524   -0.289754
H       -2.741192    1.669432    0.676783
H       -2.638953    1.675097   -1.135479
C       -4.586999   -0.281623    0.902421
H       -4.048388   -0.232612    1.854181
H       -5.328593    0.524134    0.888250
H       -5.120930   -1.236257    0.858640

34
Pd-B-c_172, G=-742.198768 a.u.
C       -2.815841   -1.547577    0.173139
C       -1.613136   -0.857353    0.065530
C       -1.636905    0.533250    0.005017
C       -2.850438    1.284750    0.049060
C       -4.059053    0.570780    0.158235
C       -4.028554   -0.820850    0.218302
H       -2.842205   -2.632927    0.222961
H       -5.012923    1.092189    0.195973
H       -4.961023   -1.373039    0.302541
C       -1.044916    2.624883   -0.126985
H       -0.370905    3.470255   -0.208474
C       -0.011952   -2.272931    1.245420
H        0.996770   -2.690879    1.203955
H       -0.099122   -1.610489    2.107815
H       -0.737454   -3.090662    1.346843
N       -0.545661    1.346273   -0.101531
N       -0.275304   -1.490915    0.007613
C       -0.165539   -2.375163   -1.183647
H        0.843032   -2.792431   -1.234997
H       -0.893051   -3.195234   -1.123623
H       -0.364814   -1.786914   -2.080529
C       -2.430168    2.648863   -0.039088
H       -3.056638    3.531564   -0.038684
Pd       1.178361    0.136680   -0.154815
C        3.519109    0.542550   -0.291912
C        2.984793   -0.842880   -0.220437
H        3.960224    0.781450   -1.265200
H        2.591833    1.303824   -0.304720
H        3.203114   -1.393581    0.697313
H        3.092574   -1.454429   -1.117928
C        4.382244    1.031734    0.875132
H        3.904710    0.805896    1.833740
H        5.355014    0.528518    0.850170
H        4.555154    2.111738    0.825155

28
Pd-B-c_173, G=-721.634999 a.u.
C        3.857903   -1.656252    0.090727
C        2.529069   -1.999835    0.006297
C        1.364315   -1.157611   -0.035825
C        4.502730   -0.389440    0.162317
C        1.451252    0.272107    0.008928
C        3.931091    0.862120    0.164863
C        2.554920    1.181271    0.096222
H        4.542684   -2.503251    0.105628
H        2.287985   -3.059124   -0.036936
H        5.587963   -0.425686    0.222416
H        4.610282    1.711324    0.226610
C        0.600248    2.307136    0.016799
H       -0.179493    3.056755   -0.006779
C        1.972870    2.479768    0.099051
H        2.505052    3.420591    0.154917
O        0.207616   -1.701729   -0.116475
N        0.287471    0.980916   -0.037367
Pd      -1.368083   -0.193489   -0.162208
C       -3.764281   -0.220243   -0.266555
C       -2.966142    1.046282   -0.214564
H       -4.267187   -0.359082   -1.229437
H       -3.016142   -1.129110   -0.284245
H       -3.065443    1.636324    0.698932
H       -2.972453    1.663366   -1.114269
C       -4.695962   -0.502617    0.916804
H       -4.165157   -0.383396    1.866709
H       -5.534932    0.201630    0.904184
H       -5.102642   -1.518532    0.876840

30
Pd-B-c_174, G=-722.793260 a.u.
C       -3.013601    1.524803    0.102929
C       -1.743008    0.979521    0.024665
C       -1.591547   -0.408375    0.023952
C       -2.698666   -1.294446    0.101593
C       -3.992015   -0.731754    0.181184
C       -4.129111    0.649139    0.180695
H       -4.871988   -1.367255    0.242158
H       -5.121017    1.089178    0.241623
C       -0.751631   -2.438489   -0.017136
H        0.019063   -3.197283   -0.062345
N       -0.414997   -1.105873   -0.048216
O       -0.533811    1.678316   -0.057814
C       -2.123291   -2.606025    0.072952
H       -2.647310   -3.552153    0.112821
C       -0.586249    3.100403   -0.071353
H        0.445509    3.448221   -0.142046
H       -1.157202    3.458475   -0.936122
H       -1.041898    3.479818    0.850882
H       -3.173664    2.597498    0.106161
Pd       1.207566    0.081390   -0.155916
C        3.634846    0.007374   -0.275024
C        2.739851   -1.202663   -0.241517
H        4.145981    0.111817   -1.238240
H        2.964035    0.956815   -0.270697
H        2.800150   -1.816055    0.659641
H        2.697198   -1.802736   -1.151390
C        4.595463    0.175736    0.907351
H        4.059579    0.097134    1.858728
H        5.358775   -0.609306    0.881086
H        5.103964    1.145120    0.878163

30
Pd-B-c_175, G=-722.776618 a.u.
C        3.002846   -0.957956    0.139218
C        1.757150   -0.375138   -0.067379
C        1.441777    0.996213   -0.032557
C        2.564932    1.804710    0.269465
C        3.843343    1.248923    0.470938
C        4.101102   -0.117822    0.413372
H        2.445205    2.879986    0.340139
H        4.662579    1.930311    0.689184
H        5.096128   -0.516130    0.582647
C       -0.146784    2.808337   -0.140886
H       -1.171441    3.001070   -0.464476
H       -0.045144    3.155523    0.902556
H        0.515135    3.432692   -0.761862
C        1.458108   -2.561642   -0.233090
H        0.841413   -3.431819   -0.397526
N        0.165529    1.405134   -0.312335
O        0.796297   -1.347856   -0.293697
C        2.776745   -2.385085    0.018882
H        3.511199   -3.173603    0.112735
Pd      -1.200782   -0.100127   -0.236882
C       -3.633812   -0.470715   -0.087953
C       -2.941722    0.871061   -0.061231
H       -4.241034   -0.595581   -0.991859
H       -2.833822   -1.288065   -0.229786
H       -3.008520    1.417728    0.882169
H       -3.115401    1.518676   -0.922830
C       -4.410389   -0.852497    1.177211
H       -3.779183   -0.750873    2.066180
H       -5.276456   -0.192808    1.298377
H       -4.773542   -1.884699    1.130879

34
Pd-B-c_176, G=-1028.857445 a.u.
C        3.042579    1.370060    0.176370
C        1.787858    0.761321    0.071656
C        1.725977   -0.641062    0.010223
C        2.898922   -1.461665    0.051047
C        4.143981   -0.819352    0.156574
C        4.204925    0.574926    0.217645
H        3.134218    2.452921    0.226552
H        5.064162   -1.398897    0.191240
H        5.172672    1.063200    0.299226
C        1.031704   -2.705537   -0.119216
H        0.315073   -3.515373   -0.198511
C       -0.035785    2.620559    1.479425
H       -1.005867    3.126597    1.450499
H        0.014801    2.003960    2.380524
H        0.761547    3.371162    1.515857
N        0.594134   -1.401973   -0.093257
C        0.145340    2.728937   -1.409501
H       -0.822884    3.236444   -1.463940
H        0.937993    3.475874   -1.290190
H        0.310277    2.180851   -2.340699
C        2.411880   -2.802763   -0.035250
H        2.993134   -3.715824   -0.035927
P        0.159090    1.538683   -0.001111
Pd      -1.214515   -0.268931   -0.157588
C       -3.666069   -0.739027   -0.297085
C       -3.048471    0.640912   -0.227189
H       -4.153478   -0.913806   -1.263283
H       -2.833028   -1.532002   -0.309317
H       -3.290369    1.199791    0.680609
H       -3.188115    1.256545   -1.118327
C       -4.582445   -1.119776    0.872461
H       -4.071799   -0.972034    1.830219
H       -5.480967   -0.492914    0.868014
H       -4.897352   -2.167315    0.813020

28
Pd-B-c_177, G=-1044.613674 a.u.
C        4.110376   -1.319336    0.135116
C        2.813098   -1.788550    0.059663
C        1.575919   -1.085411   -0.001142
C        4.619611    0.000044    0.175650
C        1.483476    0.331697    0.007814
C        3.910711    1.181932    0.148285
C        2.513480    1.349816    0.073670
H        4.870067   -2.098672    0.168993
H        2.705998   -2.870104    0.043147
H        5.702113    0.084839    0.235536
H        4.491180    2.102444    0.188669
C        0.476990    2.296960   -0.029264
H       -0.362786    2.977338   -0.069341
C        1.827691    2.590765    0.047578
H        2.279447    3.573477    0.081313
N        0.269416    0.949942   -0.052864
S        0.128395   -2.033684   -0.090075
Pd      -1.441132   -0.161389   -0.155859
C       -3.810650    0.025607   -0.251144
C       -2.951390    1.238796   -0.219599
H       -4.318355   -0.110234   -1.211672
H       -3.109396   -0.945290   -0.260716
H       -2.993421    1.839248    0.690476
H       -2.905898    1.836072   -1.130361
C       -4.745298   -0.206266    0.940317
H       -4.205564   -0.088915    1.885230
H       -5.560302    0.525411    0.918357
H       -5.185319   -1.208714    0.919466

30
Pd-B-c_178, G=-1045.790454 a.u.
C        3.148518    1.270916   -0.554013
C        1.842796    0.855342   -0.305689
C        1.598619   -0.496696   -0.039296
C        2.653144   -1.461303   -0.001512
C        3.965734   -1.016013   -0.237450
C        4.199690    0.331077   -0.508975
H        4.797833   -1.716109   -0.215308
H        5.214235    0.670977   -0.699127
C        0.660453   -2.435321    0.401536
H       -0.148062   -3.123027    0.613669
N        0.395518   -1.097589    0.210474
C        2.011255   -2.707421    0.289495
H        2.480268   -3.675925    0.404253
H        3.357883    2.312060   -0.783718
S        0.418644    1.948389   -0.337052
C        0.555474    2.777987    1.300566
H       -0.325568    3.414572    1.420146
H        0.592531    2.034785    2.098800
H        1.456301    3.395252    1.316908
Pd      -1.256066    0.071053    0.072927
C       -3.659112   -0.122335    0.150108
C       -2.740495   -1.287087    0.347503
H       -4.203827    0.137277    1.064332
H       -3.006740    0.846969    0.006051
H       -2.739142   -2.041489   -0.440805
H       -2.697315   -1.717426    1.348246
C       -4.575779   -0.166347   -1.077314
H       -4.004070   -0.400773   -1.980883
H       -5.336818   -0.942732   -0.944345
H       -5.087196    0.789274   -1.233126

34
Pd-B-c_179, G=-762.456441 a.u.
C       -2.952749    1.182650    0.055500
C       -1.725005    0.510558    0.011243
C       -1.573138   -0.867349    0.060546
C       -2.754243   -1.608149    0.162330
C       -4.004835   -0.966554    0.209459
C       -4.124861    0.420930    0.157594
H       -2.719143   -2.691918    0.206244
H       -4.898460   -1.577229    0.288486
H       -5.100249    0.894793    0.195302
C       -0.106558   -2.357522   -1.189302
H        0.904577   -2.766359   -1.227112
H       -0.822611   -3.184840   -1.126614
H       -0.303237   -1.779194   -2.093187
C       -1.278693    2.679798   -0.109560
H       -0.584940    3.502134   -0.187031
N       -0.228035   -1.464937    0.006049
C        0.040092   -2.248304    1.253179
H       -0.674910   -3.073126    1.350848
H        1.050160   -2.658753    1.205830
H       -0.049409   -1.590487    2.118859
O       -0.690723    1.412102   -0.089389
C       -2.622938    2.591127   -0.025189
H       -3.311234    3.424730   -0.020209
Pd       1.232235    0.153035   -0.154085
C        3.591705    0.565835   -0.295657
C        3.010359   -0.802926   -0.228398
H        4.027072    0.784510   -1.275966
H        2.683826    1.330611   -0.303822
H        3.186145   -1.366394    0.690028
H        3.064941   -1.414410   -1.130285
C        4.477724    1.017862    0.870143
H        4.000124    0.817583    1.834041
H        5.425799    0.471985    0.835541
H        4.699629    2.086746    0.808410

28
Pd-B-c_180, G=-741.854688 a.u.
C        3.804799   -1.803239    0.062331
C        2.458138   -2.051624   -0.016931
C        1.345313   -1.133790   -0.044193
C        4.537862   -0.578221    0.142644
C        1.575578    0.283108    0.016315
C        4.063244    0.706054    0.161371
C        2.696673    1.103783    0.102989
H        4.429368   -2.693608    0.064639
H        2.140602   -3.089623   -0.069237
H        5.617089   -0.692365    0.195463
H        4.790282    1.510993    0.226865
C        0.851007    2.390874    0.048828
H        0.061489    3.125977    0.031649
C        2.198571    2.458640    0.122246
H        2.793152    3.359508    0.183805
O        0.164006   -1.582781   -0.121804
O        0.443372    1.075752   -0.016630
Pd      -1.468143   -0.144116   -0.162040
C       -3.833868   -0.220296   -0.262895
C       -3.122491    1.061850   -0.215505
H       -4.280935   -0.433118   -1.238687
H       -2.958095   -1.087746   -0.287393
H       -3.181048    1.641489    0.707488
H       -3.079013    1.660737   -1.126231
C       -4.712750   -0.626457    0.921504
H       -4.217067   -0.422964    1.874946
H       -5.642850   -0.049737    0.884348
H       -4.969860   -1.688060    0.881434

26
Pd-B-c_181, G=-703.367885 a.u.
C        1.239278    2.335385    0.067078
C        2.585735    2.225044    0.151133
C        2.915782    0.810808    0.127029
C        1.693366    0.157183    0.026541
C        4.078186    0.018582    0.176771
C        1.446813   -1.223101   -0.034036
C        2.638115   -1.982478    0.018499
C        3.899330   -1.365590    0.120287
H        5.067004    0.458606    0.255138
H        0.556026    3.169835    0.049147
H        3.275012    3.055953    0.222629
H        4.777542   -2.006361    0.156397
O        0.647412    1.079901   -0.011940
O        0.223528   -1.697835   -0.128612
H        2.558877   -3.064968   -0.021802
Pd      -1.191964   -0.126226   -0.165005
C       -3.550874   -0.137778   -0.273869
C       -2.813816    1.138498   -0.220845
H       -4.022270   -0.328478   -1.242914
H       -2.722152   -1.035090   -0.296211
H       -2.890789    1.719454    0.699879
H       -2.788572    1.745540   -1.126508
C       -4.449382   -0.507436    0.908718
H       -3.938735   -0.327139    1.859361
H       -5.355868    0.107203    0.882398
H       -4.748475   -1.559403    0.873294

26
Pd-B-c_182, G=-1088.137541 a.u.
C       -1.159477    2.454793   -0.120396
C       -2.505619    2.481656   -0.044256
C       -2.957426    1.107388    0.042569
C       -1.789525    0.334698    0.009996
C       -4.194748    0.454014    0.141964
C       -1.807302   -1.047452    0.071515
C       -3.028079   -1.701146    0.169922
C       -4.210700   -0.937755    0.204017
H       -5.121155    1.017965    0.169951
H       -0.397051    3.213573   -0.198423
H       -3.120555    3.370846   -0.048755
H       -5.158415   -1.460490    0.281027
O       -0.678137    1.138040   -0.089112
H       -3.068757   -2.783784    0.219512
Cl      -0.271499   -1.944796    0.022337
Pd       1.327419   -0.032180   -0.152412
C        3.690780    0.387731   -0.274173
C        3.125242   -0.976045   -0.220396
H        4.118215    0.626664   -1.253304
H        2.749534    1.134870   -0.289962
H        3.255408   -1.545271    0.701823
H        3.143259   -1.579694   -1.128927
C        4.547275    0.861908    0.904079
H        4.071677    0.633877    1.862356
H        5.515167    0.351868    0.868332
H        4.729441    1.938306    0.851438

26
Pd-B-c_183, G=-727.764999 a.u.
C       -1.317607    2.389633   -0.097227
C       -2.661134    2.291701   -0.013616
C       -2.989365    0.880539    0.060750
C       -1.756089    0.225905    0.013052
C       -4.154413    0.101712    0.159634
C       -1.642057   -1.148457    0.058864
C       -2.774084   -1.931159    0.155842
C       -4.028083   -1.285707    0.205399
H       -5.133909    0.566125    0.199611
H       -0.628549    3.216064   -0.170856
H       -3.352066    3.123248   -0.005153
H       -4.918997   -1.900160    0.281625
O       -0.716916    1.121455   -0.083393
H       -2.691856   -3.011853    0.192176
F       -0.366290   -1.693952    0.003731
Pd       1.287810   -0.064236   -0.156835
C        3.664682    0.181273   -0.271706
C        3.012338   -1.134652   -0.225476
H        4.095515    0.411888   -1.251207
H        2.746700    0.986637   -0.287083
H        3.083665   -1.715040    0.696717
H        2.971254   -1.731408   -1.138427
C        4.534210    0.617040    0.909810
H        4.053535    0.394127    1.866528
H        5.484586    0.075180    0.864792
H        4.752397    1.686978    0.867280

30
Pd-B-c_184, G=-743.032087 a.u.
C        1.249871   -2.569821   -0.106639
C        2.595080   -2.498712   -0.019511
C        2.948815   -1.094715    0.058129
C        1.733845   -0.411566    0.009247
C        4.132990   -0.345414    0.160989
C        1.608684    0.970589    0.055093
C        2.783205    1.708776    0.156820
C        4.025606    1.040240    0.208146
H        5.102757   -0.829414    0.202311
H        0.545180   -3.382724   -0.183511
H        3.270509   -3.342816   -0.010928
H        4.924918    1.642433    0.287454
O        0.678436   -1.292430   -0.091467
O        0.313145    1.480303   -0.005576
H        2.762851    2.791173    0.197671
C        0.153927    2.915868    0.025945
H        0.549965    3.310888    0.965324
H        0.666794    3.363113   -0.829772
H       -0.915712    3.105041   -0.038185
Pd      -1.269444   -0.064257   -0.157488
C       -3.625041   -0.398044   -0.270373
C       -3.024685    0.947942   -0.223292
H       -4.055671   -0.638440   -1.247382
H       -2.691163   -1.173793   -0.287500
H       -3.143081    1.522545    0.697447
H       -3.034730    1.546861   -1.135346
C       -4.482014   -0.858500    0.911411
H       -4.002881   -0.627703    1.867195
H       -5.445776   -0.340566    0.873017
H       -4.673872   -1.933635    0.867200

32
Pd-B-c_185, G=-1047.852132 a.u.
C       -4.058863    1.228345    0.482165
C       -2.768713    1.643678    0.261658
C       -1.582503    0.900910   -0.069542
C       -4.646175   -0.076039    0.446182
C       -1.618802   -0.528934   -0.067380
C       -4.024851   -1.276489    0.249976
C       -2.626659   -1.487187    0.046832
H       -4.761123    2.028384    0.704766
H       -2.623126    2.717332    0.330217
H       -5.720267   -0.105447    0.607947
H       -4.638681   -2.172990    0.272107
C       -0.665165   -2.554694   -0.205069
H        0.198633   -3.191318   -0.312437
C       -1.987716   -2.775500   -0.055423
H       -2.478548   -3.737743   -0.011950
O       -0.410406   -1.197454   -0.213552
P       -0.086257    1.672802   -0.563376
C       -0.161313    3.451087   -0.044243
H        0.813245    3.890433   -0.275509
H       -0.916563    4.005247   -0.609935
H       -0.346703    3.565537    1.028495
Pd       1.561697   -0.039276   -0.210178
C        3.909901   -0.243057    0.024459
C        3.124614   -1.458660   -0.010561
H        4.483852   -0.055085   -0.887326
H        3.076415    0.733530   -0.142468
H        2.976797   -2.007571    0.919242
H        3.126405   -2.057558   -0.920479
C        4.623758    0.162811    1.312172
H        3.994480   -0.012908    2.189104
H        5.533340   -0.439280    1.412086
H        4.915802    1.216125    1.296014

34
Pd-B-c_186, G=-1049.095755 a.u.
C       -2.803475   -1.536116    0.103369
C       -1.721488   -0.651541    0.036415
C       -1.808735    0.736626    0.044803
C       -3.112045    1.249918    0.129210
C       -4.227549    0.398175    0.198722
C       -4.092533   -0.990275    0.186934
H       -3.270264    2.324577    0.141591
H       -5.218738    0.835829    0.263067
H       -4.966894   -1.631083    0.241250
C       -0.255682    2.816269    1.400454
H        0.634368    3.452609    1.368277
H       -1.145930    3.453317    1.402229
H       -0.232604    2.231264    2.323903
C       -0.895620   -2.722791   -0.021449
H       -0.069357   -3.413478   -0.076381
C       -0.436597    2.809600   -1.502082
H       -1.320814    3.446330   -1.396561
H        0.450101    3.446206   -1.583667
H       -0.527518    2.220112   -2.418488
O       -0.537147   -1.369667   -0.040795
C       -2.233856   -2.867478    0.063628
H       -2.765450   -3.808403    0.095063
P       -0.246659    1.684112   -0.054416
Pd       1.343130   -0.139723   -0.154688
C        3.698846   -0.379651   -0.265353
C        2.892066   -1.579527   -0.263175
H        4.142008   -0.137467   -1.235259
H        2.859266    0.621174   -0.255793
H        2.860465   -2.183476    0.643484
H        2.749509   -2.119636   -1.198191
C        4.589866   -0.058245    0.932024
H        4.086582   -0.284110    1.876293
H        5.494640   -0.672275    0.867747
H        4.894533    0.991634    0.938708

28
Pd-B-c_187, G=-1064.828522 a.u.
C        4.086756   -1.458981    0.112930
C        2.768711   -1.850598    0.039727
C        1.558308   -1.082954   -0.009807
C        4.675239   -0.164168    0.163098
C        1.607223    0.337293    0.015362
C        4.044215    1.053048    0.149992
C        2.643689    1.281552    0.082481
H        4.799816   -2.279544    0.136288
H        2.598373   -2.923475    0.013947
H        5.760247   -0.146444    0.218414
H        4.666261    1.942928    0.195191
C        0.685479    2.376285   -0.000311
H       -0.173300    3.028181   -0.034290
C        2.017999    2.579010    0.070631
H        2.523343    3.533851    0.110807
O        0.408607    1.027121   -0.034387
S        0.085567   -1.950417   -0.099525
Pd      -1.527762   -0.122856   -0.155919
C       -3.885689    0.028145   -0.247334
C       -3.103509    1.254334   -0.221758
H       -4.337224   -0.188360   -1.219892
H       -3.046540   -0.925348   -0.264428
H       -3.101879    1.842425    0.696601
H       -3.004586    1.826780   -1.143847
C       -4.770905   -0.327551    0.946399
H       -4.264371   -0.122674    1.893698
H       -5.680809    0.280347    0.900760
H       -5.065314   -1.380050    0.928064

26
Pd-B-c_188, G=-1026.385297 a.u.
C       -1.324633    2.458526   -0.092973
C       -2.673043    2.397514   -0.009074
C       -3.028400    0.995432    0.064322
C       -1.815513    0.298611    0.016668
C       -4.219084    0.258289    0.163545
C       -1.663190   -1.085493    0.058362
C       -2.872967   -1.792108    0.157634
C       -4.112665   -1.130724    0.208249
H       -5.185892    0.750310    0.203783
H       -0.619908    3.272395   -0.166028
H       -3.344836    3.244970    0.000098
H       -5.015640   -1.730703    0.284990
O       -0.761890    1.192927   -0.080134
H       -2.843023   -2.877094    0.195773
S       -0.077996   -1.876066   -0.008661
Pd       1.254402    0.029018   -0.155209
C        3.744435    0.405180   -0.280403
C        3.017589   -0.922850   -0.222967
H        4.252591    0.537323   -1.242883
H        2.972817    1.245664   -0.294748
H        3.180430   -1.506412    0.685545
H        3.081504   -1.542479   -1.118649
C        4.681021    0.694230    0.899147
H        4.150842    0.589516    1.851747
H        5.518121   -0.012327    0.898878
H        5.092256    1.708008    0.845676

30
Pd-B-c_189, G=-1066.038210 a.u.
C       -1.212793   -2.532160    0.636029
C       -2.539407   -2.575745    0.392701
C       -2.938085   -1.244829   -0.017354
C       -1.768541   -0.475633    0.020162
C       -4.131222   -0.623031   -0.414700
C       -1.710596    0.871624   -0.315464
C       -2.905521    1.471557   -0.725054
C       -4.097236    0.726711   -0.763042
H       -5.061242   -1.180610   -0.459056
H       -0.486737   -3.261158    0.960024
H       -3.171453   -3.447511    0.489114
H       -5.009957    1.219484   -1.082008
O       -0.701434   -1.248231    0.418200
H       -2.911596    2.516378   -1.020208
S       -0.154124    1.766682   -0.256857
C       -0.282342    2.636190    1.365170
H        0.662129    3.163242    1.518523
H       -1.098195    3.358863    1.297573
H       -0.460850    1.927663    2.174331
Pd       1.310537   -0.076578    0.137214
C        3.698030   -0.544761    0.073890
C        3.106370    0.809365   -0.144291
H        4.267035   -0.593012    1.008350
H        2.818918   -1.278877    0.326429
H        3.161357    1.217681   -1.154755
H        3.267954    1.557917    0.632812
C        4.436047   -1.179191   -1.111014
H        3.829021   -1.147702   -2.020972
H        5.364299   -0.630424   -1.298045
H        4.693885   -2.221016   -0.902038

32
Pd-B-c_190, G=-757.493682 a.u.
C        2.141228    2.369163    0.169936
C        1.170899    3.312799    0.152161
C        0.127280    1.318894   -0.002619
H        1.237606    4.388672    0.204886
N       -0.051542    2.652191    0.046562
N        1.489391    1.141885    0.074142
C       -1.336477    3.350695   -0.004782
H       -1.464201    3.951240    0.899502
H       -1.367786    3.999831   -0.883728
H       -2.130470    2.611331   -0.067684
H        3.211392    2.471106    0.241292
C        2.058568   -0.154717    0.049692
C        3.431181   -0.377615    0.126070
N        1.160400   -1.148898   -0.053938
C        3.881489   -1.696451    0.092191
H        4.133057    0.443254    0.209240
C        1.606486   -2.416108   -0.085838
C        2.958309   -2.736540   -0.015535
H        4.945210   -1.904271    0.149643
H        0.847088   -3.185991   -0.170617
H        3.273378   -3.773420   -0.044854
Pd      -0.926708   -0.385930   -0.149726
C       -3.152027   -1.349403   -0.313743
C       -2.889489    0.129128   -0.252061
H       -3.540761   -1.652668   -1.291221
H       -2.128898   -1.913492   -0.305981
H       -3.242148    0.627733    0.652779
H       -3.118125    0.692463   -1.157622
C       -3.952432   -1.952917    0.846616
H       -3.525080   -1.665816    1.812710
H       -4.984259   -1.589651    0.808687
H       -3.975263   -3.045346    0.790470

34
Pd-B-c_191, G=-833.705894 a.u.
C        2.235676    1.784311    0.108652
C        1.485392    2.932515    0.098005
C        0.011601    1.210413   -0.033708
H        1.783178    3.968395    0.143474
N        0.150138    2.553955    0.011251
N        1.295969    0.748268    0.026521
C       -0.952212    3.516611   -0.021528
H       -0.962842    4.096476    0.904965
H       -0.827006    4.188973   -0.873950
H       -1.886188    2.968544   -0.121702
C        1.641970   -0.596582    0.007294
C        3.004977   -0.936144    0.073879
N        0.623399   -1.462778   -0.074927
C        3.289556   -2.313838    0.049837
C        0.928662   -2.769371   -0.096070
C        2.247711   -3.230726   -0.035446
H        4.320777   -2.651519    0.097841
H        0.093302   -3.458043   -0.163328
H        2.443080   -4.297077   -0.055675
C        3.990974    0.124250    0.159655
H        5.039227   -0.152190    0.210477
C        3.624807    1.433995    0.176601
H        4.362530    2.226004    0.240540
Pd      -1.328102   -0.295255   -0.151927
C       -3.704752   -0.814632   -0.276402
C       -3.153100    0.583054   -0.231200
H       -4.160666   -1.038697   -1.246237
H       -2.814263   -1.568047   -0.276234
H       -3.380400    1.148142    0.674692
H       -3.275794    1.176321   -1.138211
C       -4.593986   -1.237984    0.899023
H       -4.103893   -1.037667    1.857184
H       -5.532473   -0.675336    0.871541
H       -4.836078   -2.303896    0.851814

30
Pd-B-c_192, G=-718.964278 a.u.
C        2.818366    1.567362    0.189427
C        2.036293   -0.836921    0.060829
C        3.155117   -1.654456    0.128925
C        2.141255    2.749330    0.161226
C        0.618419    1.094584   -0.006150
H        2.495943    3.766866    0.214696
N        0.793698    2.443049    0.038656
N        1.871473    0.567016    0.085691
C       -0.271649    3.433310    0.004286
H       -0.038008    4.204927   -0.735298
H       -1.195998    2.931454   -0.274193
H       -0.394549    3.901352    0.986792
C        1.252018   -2.861047   -0.058908
H        0.508327   -3.643616   -0.140509
C        2.635914   -2.973863    0.050294
H        3.208223   -3.892778    0.071537
H        3.872700    1.356181    0.267664
H        4.192052   -1.357311    0.220636
N        0.881725   -1.544925   -0.052424
Pd      -0.838040   -0.274617   -0.156497
C       -3.251206   -0.623929   -0.317840
C       -2.610964    0.742171   -0.262158
H       -3.725387   -0.815012   -1.286968
H       -2.425596   -1.439913   -0.309720
H       -2.852291    1.318029    0.634873
H       -2.728113    1.341249   -1.167831
C       -4.180446   -0.984394    0.847283
H       -3.681132   -0.817240    1.807497
H       -5.078648   -0.357662    0.818226
H       -4.494657   -2.032998    0.804720

32
Pd-B-c_193, G=-795.171497 a.u.
C        2.510104    1.370769    0.115269
C        1.587766   -0.862768    0.005596
C        2.848547   -1.461411    0.068721
C        3.975736   -0.587079    0.158711
C        3.818853    0.786731    0.181797
C        1.911654    2.622577    0.107839
C        0.220734    1.105188   -0.032392
H        4.982144   -0.995764    0.210680
H        4.679671    1.442621    0.250199
H        2.337410    3.611935    0.157106
N        0.535034    2.426457    0.018121
N        1.429170    0.494392    0.028118
C       -0.434088    3.511107   -0.016811
H       -0.362087    4.112170    0.895108
H       -0.252516    4.152783   -0.884756
H       -1.431127    3.079021   -0.088085
C        1.144474   -2.946139   -0.073294
H        0.534735   -3.838885   -0.132973
C        2.529089   -2.861895    0.014670
H        3.219201   -3.695456    0.036929
N        0.545919   -1.691239   -0.079373
Pd      -1.230944   -0.309511   -0.156315
C       -3.679506   -0.567395   -0.285161
C       -2.953978    0.757244   -0.233361
H       -4.178245   -0.718728   -1.249078
H       -2.905001   -1.423140   -0.289599
H       -3.139385    1.343280    0.670242
H       -3.034460    1.368204   -1.134592
C       -4.617318   -0.866567    0.890596
H       -4.094953   -0.743030    1.845161
H       -5.468948   -0.177450    0.878016
H       -5.006271   -1.889501    0.844967

29
Pd-B-c_194, G=-701.759485 a.u.
C        1.563468    1.236101    0.078464
C        2.269431    2.445967    0.175736
C        1.312204    3.473109    0.147267
C        0.058916    2.855470    0.034067
N        0.212353    1.513143   -0.007166
H        3.343118    2.561215    0.256510
H        1.496036    4.538486    0.201583
H       -0.922793    3.306945   -0.018648
C        1.980561   -0.137026    0.054114
C        3.327070   -0.556148    0.132772
N        0.983642   -1.068294   -0.053178
C        3.632328   -1.905006    0.100891
H        4.108593    0.191338    0.217575
C        1.296561   -2.374111   -0.083122
C        2.598665   -2.847476   -0.009778
H        4.667671   -2.230028    0.161234
H        0.457205   -3.058708   -0.169968
H        2.797465   -3.913269   -0.038181
Pd      -0.987170   -0.110212   -0.153562
C       -3.295769   -0.769691   -0.310890
C       -2.860424    0.662018   -0.253021
H       -3.721279   -1.040074   -1.283275
H       -2.334157   -1.452195   -0.301484
H       -3.132901    1.207299    0.652570
H       -3.007973    1.252398   -1.158054
C       -4.149815   -1.282115    0.853678
H       -3.691696   -1.024206    1.813917
H       -5.142574   -0.820659    0.815995
H       -4.278058   -2.369274    0.815401

29
Pd-B-c_195, G=-722.004775 a.u.
C       -0.842834    3.019505   -0.034913
C       -2.172288    3.282246    0.059585
C       -2.839492    2.019684    0.117307
C       -1.876053    1.049885    0.054452
O       -0.638160    1.660312   -0.039651
H        0.045080    3.627958   -0.104042
H       -2.631076    4.260263    0.085561
H       -3.906078    1.863861    0.195540
C       -1.889877   -0.401261    0.064130
C       -3.097271   -1.110952    0.156870
N       -0.702373   -1.061537   -0.019748
C       -3.080695   -2.498386    0.162594
H       -4.033094   -0.567851    0.223133
C       -0.695571   -2.410329   -0.013813
C       -1.855540   -3.165518    0.075370
H       -4.010141   -3.054435    0.233899
H        0.275813   -2.883979   -0.083295
H       -1.795447   -4.247980    0.075958
Pd       1.046745    0.099669   -0.155694
C        3.434568   -0.019742   -0.304568
C        2.562095   -1.224717   -0.263400
H        3.906195    0.118927   -1.282476
H        2.718427    0.928529   -0.290808
H        2.602797   -1.831802    0.643141
H        2.470256   -1.809747   -1.179734
C        4.399878    0.197447    0.865462
H        3.890855    0.084665    1.827405
H        5.203419   -0.543819    0.812044
H        4.853106    1.191736    0.826609

31
Pd-B-c_196, G=-798.195422 a.u.
C        4.037536   -0.928385    0.125639
C        2.734220   -1.445708    0.047864
C        1.534898   -0.707391   -0.002289
C        4.437139    0.406849    0.169910
C        1.285498    0.658721    0.008285
C        3.665236    1.578812    0.149392
C        2.278232    1.723868    0.078764
H        4.835404   -1.666531    0.154727
H        5.510455    0.564778    0.229193
H        4.228618    2.508611    0.194932
O        0.467869   -1.563334   -0.074006
N        0.042364    1.186545   -0.048542
C        0.188069    2.553871   -0.018026
H       -0.683636    3.193143   -0.053804
C        0.979667   -2.854232   -0.070090
C        2.326125   -2.834890    0.001531
H        2.979053   -3.696207    0.020568
H        0.243190   -3.640905   -0.123402
C        1.516087    2.924432    0.058696
H        1.904165    3.932836    0.096123
Pd      -1.554169   -0.119510   -0.156858
C       -3.953193   -0.221185   -0.260723
C       -3.182385    1.056804   -0.228329
H       -4.436779   -0.384027   -1.229144
H       -3.171802   -1.104778   -0.267507
H       -3.254764    1.654759    0.681742
H       -3.156723    1.653145   -1.141013
C       -4.878849   -0.509834    0.926293
H       -4.358294   -0.370596    1.878639
H       -5.731362    0.175924    0.896841
H       -5.264919   -1.532204    0.887926

27
Pd-B-c_197, G=-683.487963 a.u.
C        1.556980   -2.655309   -0.040590
C        2.908449   -2.632311    0.068055
C        3.307699   -1.256518    0.140303
C        2.169973   -0.496562    0.071808
O        1.080002   -1.356422   -0.040496
H        0.810397   -3.428497   -0.123162
H        3.558187   -3.496484    0.094501
H        4.314833   -0.876590    0.231729
C        1.840890    0.900814    0.085953
C        2.648125    2.037304    0.182471
N        0.518778    1.296758   -0.008124
C        1.784084    3.152192    0.145382
H        3.727298    2.046851    0.268266
C        0.486984    2.657538    0.028094
H        2.066798    4.195850    0.197314
H       -0.450549    3.193299   -0.031561
Pd      -0.885741   -0.142235   -0.157305
C       -3.290754   -0.447283   -0.319636
C       -2.598534    0.887401   -0.258094
H       -3.762549   -0.619667   -1.293051
H       -2.477676   -1.279206   -0.313524
H       -2.767029    1.472547    0.648077
H       -2.633648    1.497987   -1.161284
C       -4.230389   -0.782149    0.843965
H       -3.729066   -0.631584    1.805444
H       -5.108691   -0.128576    0.812177
H       -4.576721   -1.819774    0.795656

33
Pd-B-s_001, G=-774.658064 a.u.
C        3.029834   -2.219990    0.084889
C        3.276155   -0.883702    0.142562
C        1.006385   -1.200670   -0.032553
N        1.653516   -2.388212   -0.020639
H        3.715122   -3.053374    0.110203
H        4.199264   -0.333416    0.226299
C        2.526594    2.141777    0.174217
C        1.691101    3.214404    0.142408
H        3.599771    2.077785    0.251110
H        1.913199    4.269437    0.187801
N        1.690562    1.043564    0.082611
N        2.022603   -0.298276    0.068484
N        0.391867    2.734587    0.033761
C        0.371803    1.382530   -0.004994
C        0.995333   -3.692450   -0.108697
H        1.342002   -4.225860   -0.997512
H        1.216540   -4.282710    0.784237
H       -0.079496   -3.528945   -0.179295
C       -0.786559    3.601119   -0.030345
H       -0.718330    4.251992   -0.905721
H       -1.669637    2.971894   -0.109648
H       -0.847185    4.208437    0.876315
Pd      -0.883961   -0.208949   -0.143612
C       -2.784955    0.589804   -0.263647
C       -3.203977   -0.842003   -0.309477
H       -2.932975    1.163985   -1.178391
H       -3.072912    1.136491    0.635606
H       -2.234939   -1.529282   -0.289587
H       -3.610436   -1.124660   -1.285781
C       -4.058877   -1.356295    0.854391
H       -3.613076   -1.090509    1.818163
H       -5.054712   -0.904771    0.803516
H       -4.176858   -2.443611    0.816802

35
Pd-B-s_002, G=-850.862268 a.u.
C       -2.529263    2.516528    0.042610
C       -2.822160    1.172245    0.083688
C       -0.513521    1.431429   -0.058691
N       -1.145492    2.640427   -0.042227
H       -3.181564    3.375791    0.066220
C       -2.466832   -1.632321    0.108422
C       -1.849393   -2.862889    0.090117
H       -2.267629   -3.856651    0.130250
N       -1.397282   -0.754485    0.031078
N       -1.564062    0.589758    0.019125
N       -0.477308   -2.646255    0.004155
C       -0.174790   -1.318544   -0.034270
C       -0.451012    3.927466   -0.105843
H       -0.776417    4.484308   -0.988350
H       -0.660979    4.510529    0.794604
H        0.618936    3.733106   -0.172421
C        0.510638   -3.725928   -0.037845
H        0.328451   -4.361467   -0.908158
H        1.500079   -3.278946   -0.112509
H        0.445849   -4.323932    0.874760
C       -3.792451   -1.062351    0.178186
H       -4.644498   -1.729027    0.239673
C       -3.963067    0.290924    0.166159
H       -4.955134    0.724060    0.217955
Pd       1.274126    0.136327   -0.147084
C        3.029701   -0.924813   -0.240389
C        3.671699    0.423607   -0.274304
H        3.092320   -1.515128   -1.154751
H        3.205820   -1.512834    0.661644
H        2.823991    1.248005   -0.269304
H        4.136595    0.634509   -1.242760
C        4.579187    0.791104    0.905525
H        4.079051    0.603175    1.860920
H        5.489299    0.183894    0.871518
H        4.872638    1.844703    0.871483

17
Pd-B-s_003, G=-1242.711742 a.u.
C        2.864091    0.695338    0.232819
H        3.741067    1.319521    0.357686
C        2.933468   -0.627452    0.162434
H        3.881778   -1.148610    0.227433
Cl       1.577979   -1.711215   -0.037970
Cl       1.388067    1.644847    0.139211
Pd      -0.423111   -0.041909   -0.143292
C       -2.101419    1.126082   -0.254122
C       -2.810613   -0.160467   -0.360929
H       -2.000232    1.741580   -1.148870
H       -2.190166    1.685994    0.678340
H       -1.953896   -1.013104   -0.363373
H       -3.217587   -0.334517   -1.362379
C       -3.755024   -0.567961    0.774050
H       -3.297882   -0.406339    1.754446
H       -4.664811    0.037598    0.711487
H       -4.040966   -1.619285    0.690023

23
Pd-B-s_004, G=-1396.329089 a.u.
C       -3.223343   -1.423577    0.150698
C       -2.051732   -0.674222    0.063374
C       -2.098364    0.718670    0.012671
C       -3.328558    1.375068    0.049454
C       -4.503313    0.629391    0.136921
C       -4.451504   -0.764242    0.187346
H       -3.171039   -2.506457    0.189084
H       -3.358414    2.458685    0.009469
H       -5.457932    1.144339    0.165127
H       -5.364505   -1.346517    0.255189
Cl      -0.648173    1.728713   -0.098873
Cl      -0.526071   -1.594105    0.022360
Pd       1.308429    0.050646   -0.154473
C        2.965764   -1.146432   -0.217861
C        3.701472    0.129481   -0.270328
H        2.895672   -1.744603   -1.127088
H        3.008853   -1.725572    0.705963
H        2.863950    0.998874   -0.294021
H        4.156785    0.312666   -1.249009
C        4.603616    0.496835    0.911835
H        4.099816    0.328069    1.867889
H        5.502723   -0.126691    0.878988
H        4.914262    1.543322    0.860225

17
Pd-B-s_005, G=-521.968863 a.u.
C        2.909125    0.641571    0.286573
H        3.732122    1.320070    0.460228
C        2.973156   -0.669977    0.130659
H        3.869123   -1.274949    0.152862
F        1.829509   -1.388294   -0.083160
F        1.687721    1.275978    0.232356
Pd      -0.171735   -0.049557   -0.138634
C       -1.803095    1.160411   -0.178685
C       -2.552027   -0.089139   -0.375977
H       -1.664665    1.830680   -1.029021
H       -1.869130    1.657716    0.791284
H       -1.701206   -0.959414   -0.430860
H       -2.949791   -0.192313   -1.390781
C       -3.509260   -0.558055    0.722329
H       -3.061620   -0.462668    1.715520
H       -4.411812    0.060861    0.686957
H       -3.805702   -1.598402    0.568826

23
Pd-B-s_006, G=-675.593648 a.u.
C        3.089197    1.415562    0.182388
C        1.941943    0.653958    0.065605
C        1.989241   -0.728757   -0.017396
C        3.195017   -1.405714    0.013484
C        4.367087   -0.651348    0.131375
C        4.315352    0.742675    0.214892
H        3.020161    2.496266    0.245202
H        3.208235   -2.488368   -0.053199
H        5.324117   -1.161410    0.157536
H        5.231460    1.316383    0.305977
F        0.700061    1.272401    0.028561
F        0.802120   -1.419085   -0.132321
Pd      -1.152093   -0.060904   -0.162884
C       -2.776756    1.154205   -0.191610
C       -3.537463   -0.101642   -0.274587
H       -2.684768    1.772475   -1.086349
H       -2.794920    1.709831    0.748240
H       -2.694065   -0.979426   -0.321227
H       -3.989088   -0.262923   -1.258714
C       -4.437510   -0.497977    0.898056
H       -3.937437   -0.346632    1.858776
H       -5.338584    0.123561    0.873749
H       -4.745090   -1.543788    0.823271

25
Pd-B-s_007, G=-511.619436 a.u.
N        1.295252    1.356965    0.103877
C        2.459024    0.827932    0.214943
H        3.353557    1.441300    0.340575
C        2.589999   -0.640072    0.171310
H        3.583131   -1.085861    0.265690
N        1.529999   -1.342883    0.023140
C        1.134632    2.807307    0.142451
H        0.664341    3.133403   -0.789936
H        0.464608    3.064575    0.968124
H        2.093999    3.319491    0.271435
C        1.613216   -2.795838   -0.026630
H        0.992637   -3.208566    0.775643
H        1.194145   -3.136771   -0.979159
H        2.641103   -3.161198    0.076398
Pd      -0.262909   -0.041249   -0.130539
C       -1.969965    1.063256   -0.287082
C       -2.627520   -0.261367   -0.383279
H       -1.932600    1.673650   -1.189906
H       -2.143918    1.637523    0.624311
H       -1.757954   -1.093615   -0.351662
H       -3.023629   -0.464810   -1.382973
C       -3.584678   -0.671334    0.740230
H       -3.145021   -0.485724    1.724816
H       -4.504813   -0.084098    0.658804
H       -3.850761   -1.729745    0.671863

31
Pd-B-s_008, G=-740.272086 a.u.
C        0.256415    2.652148   -0.011795
C        1.311956    3.553963    0.077846
C        2.607874    3.050368    0.161028
C        2.801451    1.671059    0.151352
C        1.701326    0.812763    0.059093
N        0.443177    1.321643   -0.020804
H        3.460007    3.718838    0.232455
H       -0.769512    2.992627   -0.078698
H        1.112603    4.619805    0.081495
H        3.805791    1.271591    0.215294
C        1.826912   -0.667648    0.041467
C        3.056025   -1.330533    0.115327
N        0.668295   -1.365141   -0.052741
C        3.087907   -2.723700    0.091287
H        3.983421   -0.776404    0.190734
C        0.702473   -2.705372   -0.075956
C        1.890810   -3.428743   -0.006310
H        4.037282   -3.246807    0.148009
H       -0.255779   -3.207898   -0.153061
H        1.868861   -4.512724   -0.028701
Pd      -1.097179   -0.090673   -0.153458
C       -2.822662    0.990263   -0.258012
C       -3.463722   -0.345847   -0.296475
H       -2.844107    1.580347   -1.175136
H       -2.973908    1.580512    0.647679
H       -2.579935   -1.164807   -0.282262
H       -3.900773   -0.579421   -1.272150
C       -4.365486   -0.743948    0.875619
H       -3.886556   -0.527620    1.835339
H       -5.298081   -0.173306    0.821199
H       -4.617045   -1.807927    0.844844

33
Pd-B-s_009, G=-816.493060 a.u.
C        1.167319    3.470536    0.047220
C        2.423035    2.900209    0.112062
C        2.553578    1.492984    0.099507
C        1.366855    0.723079    0.019895
C        0.039477    2.636307   -0.030037
C        3.821984    0.823845    0.162869
C        1.447949   -0.714575    0.003215
C        2.715335   -1.343581    0.066664
C        3.899727   -0.536740    0.147120
C        2.741758   -2.757296    0.046371
H        3.694838   -3.276463    0.093495
C        1.556357   -3.460410   -0.033379
C        0.343107   -2.750433   -0.092671
H        4.722486    1.427592    0.223662
H        1.033184    4.546586    0.054619
H        3.312827    3.520416    0.172506
H       -0.959408    3.053025   -0.082445
H        4.863802   -1.034203    0.195187
H        1.542735   -4.544669   -0.051181
H       -0.604073   -3.276387   -0.156300
N        0.286126   -1.421445   -0.074902
N        0.133987    1.307183   -0.043061
Pd      -1.444603   -0.073488   -0.153945
C       -3.132776    1.063939   -0.236281
C       -3.821051   -0.249024   -0.265437
H       -3.144683    1.654354   -1.153301
H       -3.250039    1.659386    0.670992
H       -2.967088   -1.097944   -0.263043
H       -4.279856   -0.466168   -1.234923
C       -4.720788   -0.614068    0.918995
H       -4.221186   -0.415539    1.872009
H       -5.632815   -0.010080    0.877313
H       -5.010960   -1.668267    0.891978

31
Pd-B-s_010, G=-665.198380 a.u.
C       -3.074489    1.427508    0.075523
C       -1.765389    0.793851    0.010743
C       -4.196776    0.675180    0.163490
C       -1.712657   -0.713059    0.045483
C       -2.962288   -1.443025    0.140460
C       -4.140159   -0.773824    0.196165
H       -5.168756    1.156323    0.211340
H       -5.072011   -1.326700    0.267198
N       -0.535662   -1.273000   -0.013029
N       -0.618604    1.398081   -0.075683
H       -3.147917    2.506956    0.053091
H       -2.945462   -2.525293    0.166301
C       -0.464555    2.843250   -0.123313
H        0.174943    3.146371    0.713359
H        0.064013    3.099897   -1.048326
H       -1.397854    3.407701   -0.079455
C       -0.403187   -2.732777    0.014003
H       -0.923915   -3.184969   -0.838167
H        0.649808   -2.997892   -0.042140
H       -0.818515   -3.142805    0.941998
Pd       1.075988    0.034957   -0.148138
C        2.742476   -1.137744   -0.227049
C        3.462246    0.158590   -0.276543
H        2.732451   -1.740196   -1.136298
H        2.848781   -1.725401    0.686659
H        2.631576    1.027479   -0.279123
H        3.920100    0.351801   -1.251613
C        4.378978    0.514680    0.897843
H        3.880807    0.341929    1.856657
H        5.273703   -0.114666    0.858301
H        4.697455    1.560082    0.854746

29
Pd-B-s_011, G=-738.982623 a.u.
C        2.856369   -1.325412    0.068013
C        1.541745   -0.719305    0.003486
C        3.938316   -0.502210    0.150160
C        1.398880    0.693866    0.025690
C        2.550355    1.562038    0.112545
C        3.781121    0.977972    0.172966
C        1.957602    2.907757    0.105470
H        2.485373    3.849898    0.156681
C        0.612014    2.735865    0.021551
H        4.951212   -0.891697    0.201426
H        4.689577    1.570394    0.239298
H       -0.172501    3.477889   -0.009844
N        0.267448    1.342735   -0.028102
C        1.201333   -2.866835   -0.065047
H        0.589411   -3.756016   -0.121680
N        0.564723   -1.577442   -0.073889
C        2.554112   -2.765333    0.017742
H        3.265822   -3.578796    0.041702
Pd      -1.313828   -0.086431   -0.158026
C       -2.989989    1.043989   -0.241568
C       -3.704672   -0.258231   -0.281813
H       -2.971617    1.640730   -1.154253
H       -3.086112    1.637487    0.669235
H       -2.875041   -1.113458   -0.286172
H       -4.168151   -0.448696   -1.255021
C       -4.618826   -0.603737    0.898656
H       -4.114717   -0.433747    1.854770
H       -5.510669    0.029749    0.862386
H       -4.941859   -1.647521    0.857495

31
Pd-B-s_012, G=-777.953095 a.u.
C       -3.870705    1.159554    0.120601
C       -2.540288    1.580844    0.038961
C       -1.377709    0.723829   -0.010006
C       -4.385964   -0.143746    0.172934
C       -1.306884   -0.673339    0.011371
C       -3.730335   -1.381380    0.158831
C       -2.359454   -1.653370    0.087437
H       -4.615504    1.954394    0.147436
H       -5.470577   -0.202900    0.234291
H       -4.380773   -2.253917    0.210623
C       -0.329510   -2.639423   -0.008647
H        0.499939   -3.333767   -0.043005
C       -1.679513   -2.915379    0.071715
H       -2.138256   -3.894335    0.114546
N       -0.098432   -1.283439   -0.045299
C       -2.002893    2.906016   -0.015572
H       -2.564474    3.830846   -0.001459
C       -0.629293    2.768508   -0.089834
H        0.115640    3.553445   -0.146204
N       -0.239910    1.449245   -0.087036
Pd       1.458947    0.067491   -0.156733
C        3.119868   -1.099747   -0.225786
C        3.845805    0.205115   -0.260439
H        3.152069   -1.701761   -1.134705
H        3.245190   -1.694997    0.680714
H        3.043437    1.077721   -0.268211
H        4.338237    0.388120   -1.221309
C        4.756904    0.529208    0.928079
H        4.233490    0.364314    1.875187
H        5.637999   -0.121365    0.907552
H        5.100230    1.568818    0.902725

33
Pd-B-s_013, G=-704.085851 a.u.
C        4.085566   -1.192302    0.017382
C        2.745799   -1.541641   -0.073372
C        1.543902   -0.774818   -0.022128
C        4.681021    0.057001    0.204755
C        1.502664    0.716454    0.024449
C        4.000713    1.265974    0.307642
C        2.638197    1.545287    0.224255
H        4.774059   -2.033302   -0.059589
H        5.765120    0.086421    0.276048
H        4.624926    2.144209    0.469508
N        0.282947    1.251991   -0.111552
N        0.348681   -1.355529   -0.045821
C        0.233807   -2.803231   -0.074556
H        0.643375   -3.238497   -0.999910
H        0.749709   -3.278474    0.773640
H       -0.822455   -3.075407   -0.019054
H        2.583015   -2.604622   -0.209803
H        2.408023    2.598014    0.335653
C        0.107006    2.695698   -0.123531
H        0.352311    3.149919    0.849314
H        0.738373    3.172717   -0.887625
H       -0.932532    2.926108   -0.349980
Pd      -1.290007   -0.033753   -0.150323
C       -2.981385    1.114931   -0.238606
C       -3.683917   -0.205173   -0.229909
H       -3.050847    1.690579   -1.163462
H       -3.128107    1.733674    0.649632
H       -2.869724   -1.063321   -0.211697
H       -4.179468   -0.427779   -1.181161
C       -4.586833   -0.507423    0.970519
H       -4.063591   -0.302546    1.910075
H       -5.478433    0.128089    0.932184
H       -4.914091   -1.552913    0.981281

33
Pd-B-s_014, G=-591.355688 a.u.
C        2.358224    0.724408    0.245359
H        3.247544    1.339057    0.382713
C        2.441175   -0.601089    0.202253
H        3.407880   -1.096181    0.304504
N        1.104980    1.452781    0.116087
N        1.289057   -1.457371    0.022091
C        0.885513    2.266185    1.351777
H        1.714874    2.971840    1.494399
H       -0.046200    2.824740    1.248440
H        0.821120    1.604139    2.216237
C        1.157300   -2.363718    1.198402
H        0.286864   -3.007820    1.053475
H        2.050837   -2.993258    1.312540
H        1.019575   -1.769217    2.103488
C        1.192231    2.364272   -1.066581
H        0.259318    2.923615   -1.153587
H        2.024872    3.069461   -0.941922
H        1.350210    1.773701   -1.969903
C        1.463208   -2.267367   -1.217462
H        2.363199   -2.894896   -1.154445
H        0.590457   -2.912023   -1.344950
H        1.549222   -1.602405   -2.078844
Pd      -0.440747   -0.027748   -0.141725
C       -2.153274    1.073019   -0.323741
C       -2.800881   -0.257478   -0.435144
H       -2.120086    1.686989   -1.224545
H       -2.360561    1.643260    0.583554
H       -1.929932   -1.085474   -0.385064
H       -3.178954   -0.461203   -1.441854
C       -3.781154   -0.671865    0.666454
H       -3.363880   -0.484752    1.660637
H       -4.701621   -0.087924    0.566301
H       -4.042689   -1.731341    0.593013

39
Pd-B-s_015, G=-744.961545 a.u.
C        3.006344    1.382199   -0.089147
C        1.771660    0.722302   -0.025935
C        1.741492   -0.678363   -0.063905
C        2.942979   -1.392367   -0.164140
C        4.163922   -0.727192   -0.226465
C        4.196147    0.667470   -0.188791
H        3.039417    2.466582   -0.060215
H        2.931417   -2.476871   -0.194093
H        5.084165   -1.297410   -0.303957
H        5.142206    1.197318   -0.236580
C        0.427761   -2.301438    1.204469
H       -0.541533   -2.799812    1.249542
H        1.216350   -3.060792    1.151110
H        0.570573   -1.698829    2.102557
C        0.505781    2.304354    1.328939
H       -0.459043    2.811917    1.403806
H        0.634481    1.647589    2.191467
H        1.301035    3.060144    1.334199
N        0.460178   -1.412500    0.000536
N        0.526981    1.491544    0.078907
C        0.344896    2.376524   -1.107279
H       -0.619198    2.884206   -1.024130
H        1.135510    3.134368   -1.172896
H        0.356206    1.772197   -2.016421
C        0.266279   -2.234363   -1.235441
H        1.052115   -2.992774   -1.328269
H       -0.702350   -2.732928   -1.179452
H        0.291810   -1.583023   -2.110201
Pd      -1.137496    0.014212    0.145701
C       -2.833839   -1.127392    0.229740
C       -3.517882    0.189138    0.287425
H       -2.850458   -1.733717    1.136283
H       -2.976133   -1.709590   -0.682589
H       -2.666674    1.036447    0.282461
H       -3.964064    0.392319    1.266040
C       -4.437330    0.569816   -0.877046
H       -3.953500    0.385279   -1.841159
H       -5.347358   -0.036714   -0.829600
H       -4.729552    1.622905   -0.830783

17
Pd-B-s_016, G=-472.761440 a.u.
C        2.846669   -0.770096    0.116835
H        3.828070   -1.262131    0.165430
C        2.740943    0.747278    0.300116
H        3.638274    1.354331    0.480602
O        1.819142   -1.394710   -0.080653
O        1.634104    1.264822    0.240353
Pd      -0.088903   -0.049347   -0.131285
C       -1.716911    1.162133   -0.176522
C       -2.458164   -0.093221   -0.389034
H       -1.587454    1.842587   -1.019389
H       -1.805499    1.656039    0.792808
H       -1.618407   -0.968818   -0.441744
H       -2.852328   -0.187327   -1.405884
C       -3.428462   -0.563833    0.697957
H       -2.986197   -0.480177    1.694764
H       -4.325952    0.062061    0.663732
H       -3.731391   -1.601077    0.535087

23
Pd-B-s_017, G=-626.364093 a.u.
C        2.999446    1.474061    0.184336
C        1.770129    0.724178    0.064685
C        1.840391   -0.818597   -0.024894
C        3.143560   -1.455435    0.014508
C        4.243881   -0.672984    0.128257
C        4.170950    0.789725    0.213038
H        2.944452    2.555654    0.246801
H        3.189132   -2.537483   -0.048817
H        5.230045   -1.126816    0.159745
H        5.107929    1.331919    0.302291
O        0.644891    1.248670    0.029002
O        0.770415   -1.426906   -0.125922
Pd      -1.055691   -0.062341   -0.159034
C       -2.673661    1.156130   -0.196448
C       -3.430562   -0.107469   -0.286028
H       -2.598607    1.781688   -1.086828
H       -2.717868    1.714918    0.739968
H       -2.605258   -0.993769   -0.326212
H       -3.884998   -0.262307   -1.269600
C       -4.344022   -0.493562    0.880636
H       -3.844481   -0.352111    1.843386
H       -5.235788    0.140892    0.857660
H       -4.665877   -1.535296    0.803990

25
Pd-B-s_018, G=-665.298113 a.u.
C        4.049265   -1.219649    0.076288
C        2.711454   -1.575491   -0.017260
C        1.527968   -0.790704   -0.042784
C        4.637247    0.045834    0.175328
C        1.489658    0.690655    0.031471
C        3.971783    1.268833    0.201723
C        2.607032    1.544434    0.139195
H        4.743616   -2.058515    0.071454
H        5.721989    0.076606    0.237873
H        4.607520    2.149032    0.283406
H        2.494465   -2.639087   -0.084904
H        2.322661    2.593530    0.177676
O        0.403318   -1.394559   -0.137075
O        0.322110    1.248924   -0.006102
Pd      -1.263767   -0.044760   -0.160944
C       -2.897278    1.148383   -0.190985
C       -3.630868   -0.144303   -0.266429
H       -2.901843    1.778863   -1.080725
H       -2.995960    1.716137    0.735900
H       -2.822270   -1.022220   -0.305409
H       -4.119666   -0.301783   -1.233411
C       -4.535656   -0.513266    0.912847
H       -4.014428   -0.367387    1.864020
H       -5.424852    0.126499    0.908416
H       -4.865003   -1.555971    0.858185

25
Pd-B-s_019, G=-552.510001 a.u.
C        2.636954   -0.591540   -0.046120
H        3.585867   -1.115626   -0.080402
C        2.554939    0.736883   -0.020132
H        3.422570    1.386123   -0.037414
O        1.498072   -1.366665   -0.111381
C        1.278301    2.676056    0.574772
H        2.081257    3.295920    0.166062
H        0.312906    3.112558    0.324047
H        1.387358    2.568590    1.657409
C        1.640293   -2.729182    0.354607
H        2.471158   -3.207467   -0.172204
H        1.811610   -2.742991    1.434766
H        0.708162   -3.236273    0.108904
O        1.319930    1.374192   -0.062600
Pd      -0.346368   -0.037490   -0.184215
C       -2.034493    1.081435   -0.314535
C       -2.708661   -0.228634   -0.376208
H       -1.977512    1.673643   -1.228944
H       -2.159278    1.669656    0.596519
H       -1.823174   -1.060776   -0.339502
H       -3.109325   -0.456286   -1.368693
C       -3.643684   -0.624259    0.769525
H       -3.195070   -0.409796    1.743804
H       -4.572185   -0.050825    0.682643
H       -3.897340   -1.686694    0.727281

27
Pd-B-s_020, G=-703.721891 a.u.
C        2.125708   -0.670999    0.064817
C        3.156076   -1.564744    0.124680
C        2.580057   -2.874082    0.047664
C        1.237889   -2.716071   -0.054369
O        0.928992   -1.366442   -0.046180
H        4.205805   -1.323688    0.213122
H        3.111482   -3.814928    0.066682
H        0.397666   -3.386479   -0.137510
C        2.033429    0.763364    0.090939
C        2.935191    1.782557    0.184026
O        0.752784    1.307434    0.003902
C        2.195420    3.010014    0.154284
H        4.007591    1.676559    0.264674
C        0.884761    2.690113    0.045234
H        2.603241    4.009483    0.208305
H       -0.034800    3.248791   -0.014003
Pd      -0.965154   -0.068229   -0.158960
C       -2.649006    1.061611   -0.265960
C       -3.332947   -0.241984   -0.306785
H       -2.598895    1.647219   -1.185093
H       -2.738302    1.654274    0.646354
H       -2.446970   -1.078054   -0.301485
H       -3.760962   -0.469001   -1.288138
C       -4.232694   -0.635466    0.867215
H       -3.755290   -0.420637    1.827503
H       -5.162839   -0.061225    0.806591
H       -4.488160   -1.697596    0.832936

29
Pd-B-s_021, G=-779.934028 a.u.
C        1.146314   -2.850929   -0.071304
C        2.492380   -2.746443    0.014196
C        2.820295   -1.333615    0.065081
C        1.580789   -0.698676    0.002472
C        3.991287   -0.541476    0.154258
C        1.490559    0.670629    0.026553
C        2.625803    1.471500    0.113680
C        3.895705    0.847325    0.178327
C        2.106098    2.827612    0.110675
H        2.676689    3.744760    0.165211
C        0.759274    2.757040    0.026334
H        4.966156   -1.015087    0.203959
H        0.462708   -3.682697   -0.132342
H        3.182376   -3.578654    0.038522
H        4.795630    1.449434    0.246564
H       -0.032855    3.487347   -0.007371
O        0.540174   -1.584601   -0.081062
O        0.334548    1.413386   -0.028642
Pd      -1.383240   -0.063693   -0.161798
C       -3.057589    1.075325   -0.239761
C       -3.769481   -0.216112   -0.269326
H       -3.006931    1.660821   -1.159187
H       -3.114607    1.669323    0.674497
H       -2.904676   -1.062072   -0.277125
H       -4.220297   -0.428511   -1.243981
C       -4.662257   -0.584707    0.918729
H       -4.163744   -0.385990    1.871779
H       -5.576839    0.015321    0.874051
H       -4.947410   -1.639219    0.886257

31
Pd-B-s_022, G=-706.123433 a.u.
C       -2.980807   -1.408538    0.212345
C       -1.807473   -0.682925    0.035059
C       -1.845106    0.722766   -0.005335
C       -3.061214    1.385900    0.129858
C       -4.239357    0.653015    0.305030
C       -4.199716   -0.735469    0.346582
H       -2.964040   -2.490585    0.248564
H       -3.104839    2.467638    0.101612
H       -5.181684    1.180404    0.409416
H       -5.109862   -1.309590    0.484131
O       -0.554015   -1.287026   -0.111597
O       -0.630396    1.375100   -0.180698
C       -0.636297    2.812114   -0.295450
H        0.399097    3.101497   -0.468918
H       -1.255107    3.118689   -1.143290
H       -1.000746    3.264850    0.631059
C       -0.495661   -2.729385   -0.156742
H        0.547787   -2.984025   -0.329620
H       -0.831302   -3.148183    0.795864
H       -1.111364   -3.098368   -0.981171
Pd       1.172609    0.034421   -0.168034
C        2.838551   -1.125026   -0.159184
C        3.544018    0.169135   -0.163774
H        2.852439   -1.717642   -1.075231
H        2.869843   -1.713531    0.759632
H        2.675174    1.020077   -0.221580
H        4.041670    0.381861   -1.114901
C        4.372420    0.555823    1.063538
H        3.829052    0.356151    1.991556
H        5.294194   -0.034860    1.068586
H        4.648826    1.613213    1.040650

27
Pd-B-s_023, G=-1160.970091 a.u.
C        3.615070    1.057497    0.217408
C        2.164280    0.921557    0.106762
C        2.370712   -0.577975    0.085024
C        3.804809   -0.307686    0.197646
H        4.679972   -0.944828    0.246063
H        4.279278    1.910433    0.287258
P        1.088278   -1.648379   -0.037502
P        0.640917    1.603834    0.010459
C        1.664999   -3.403530   -0.040421
H        1.214381   -3.938656    0.801336
H        1.347960   -3.891538   -0.967426
H        2.753704   -3.456263    0.040406
C        0.631366    3.444624    0.051028
H        0.181017    3.832952   -0.867411
H        0.043608    3.793440    0.905409
H        1.654322    3.820373    0.138712
Pd      -0.894314   -0.127697   -0.151821
C       -2.641444    0.970525   -0.263432
C       -3.322951   -0.354920   -0.309187
H       -2.637055    1.564264   -1.176945
H       -2.776673    1.562470    0.642097
H       -2.507317   -1.199917   -0.308943
H       -3.785481   -0.535580   -1.285407
C       -4.250277   -0.692847    0.865359
H       -3.747800   -0.535003    1.824788
H       -5.135326   -0.050074    0.831238
H       -4.583458   -1.733303    0.817120

33
Pd-B-s_024, G=-1164.651413 a.u.
C        2.249807    1.361718    0.249854
H        2.947760    2.191143    0.374239
C        2.688263    0.095666    0.224020
H        3.753562   -0.115791    0.327930
P        0.470828    1.766732    0.079793
P        1.530605   -1.315543    0.015311
C        1.912915   -2.409075    1.453344
H        1.338690   -3.336409    1.359688
H        2.978798   -2.656953    1.494348
H        1.621836   -1.915567    2.384743
C        2.226452   -2.241111   -1.422963
H        3.279770   -2.494423   -1.263050
H        1.658221   -3.166578   -1.561081
H        2.134352   -1.640852   -2.332355
C        0.076174    2.781507    1.563690
H        0.752618    3.639831    1.638530
H       -0.952841    3.145959    1.489223
H        0.166175    2.171250    2.466148
C        0.390680    2.953671   -1.324468
H       -0.634796    3.320507   -1.429777
H        1.056898    3.805762   -1.151328
H        0.679216    2.452380   -2.252042
Pd      -0.625496   -0.229730   -0.159334
C       -2.561380    0.509230   -0.335415
C       -2.952685   -0.931702   -0.433663
H       -2.673405    1.109201   -1.238153
H       -2.882176    1.032550    0.566015
H       -1.989139   -1.604380   -0.400426
H       -3.328027   -1.181812   -1.431615
C       -3.849068   -1.475511    0.686066
H       -3.435291   -1.241318    1.672284
H       -4.842045   -1.020513    0.616308
H       -3.965811   -2.560627    0.610388

39
Pd-B-s_025, G=-1318.261864 a.u.
C       -3.288328    1.218055    0.119751
C       -2.012001    0.639446    0.050300
C       -1.893793   -0.766660    0.068037
C       -3.048995   -1.559374    0.154546
C       -4.309953   -0.969529    0.222832
C       -4.429558    0.422009    0.205379
H       -3.399222    2.298962    0.107252
H       -2.972499   -2.643340    0.169181
H       -5.196037   -1.593448    0.289401
H       -5.409919    0.885759    0.258360
C       -0.302497   -2.708590   -1.456684
H        0.637749   -3.264706   -1.517483
H       -1.129672   -3.418506   -1.353603
H       -0.432550   -2.139304   -2.380853
C       -0.781878    2.780544   -1.520398
H        0.051255    3.485589   -1.605396
H       -0.821288    2.180513   -2.433826
H       -1.714042    3.346511   -1.424488
C       -0.602846    2.836465    1.373826
H        0.231950    3.543181    1.327851
H       -1.541499    3.399846    1.372343
H       -0.527076    2.272231    2.307534
C       -0.119866   -2.656575    1.449777
H       -0.952474   -3.367085    1.477239
H        0.821243   -3.213225    1.411422
H       -0.133201   -2.054358    2.362038
P       -0.232895   -1.556948   -0.022225
P       -0.494252    1.682984   -0.063898
Pd       1.323488    0.109138   -0.150193
C        3.030751   -1.077280   -0.240781
C        3.764883    0.226875   -0.280687
H        3.051882   -1.676241   -1.150997
H        3.165498   -1.673556    0.662505
H        2.993626    1.113806   -0.281300
H        4.248292    0.390365   -1.249707
C        4.699800    0.522227    0.898894
H        4.184829    0.383185    1.855070
H        5.555238   -0.160000    0.870685
H        5.080378    1.547234    0.858750

17
Pd-B-s_026, G=-1118.718932 a.u.
C        2.702644    0.802280    0.232136
C        2.833409   -0.642233    0.159898
S        1.285745    1.639419    0.138296
S        1.584911   -1.695071   -0.027725
H        3.616711    1.383117    0.359480
H        3.843519   -1.044850    0.238082
Pd      -0.321361   -0.060926   -0.134839
C       -2.013499    1.108686   -0.259972
C       -2.739081   -0.181104   -0.379718
H       -1.929014    1.734707   -1.148901
H       -2.132418    1.671007    0.667526
H       -1.934550   -1.053770   -0.382740
H       -3.159557   -0.322466   -1.381074
C       -3.711195   -0.549285    0.748040
H       -3.246220   -0.429783    1.731295
H       -4.585297    0.107245    0.698375
H       -4.054701   -1.582231    0.649096

23
Pd-B-s_027, G=-1272.320543 a.u.
C       -1.983856    0.765281    0.010434
C       -1.906931   -0.724075    0.057191
C       -3.126316   -1.469893    0.145772
C       -4.329863   -0.824989    0.185312
C       -4.410219    0.613260    0.139687
C       -3.284004    1.377479    0.055540
H       -3.069983   -2.552789    0.179889
H       -5.248124   -1.400464    0.252102
H       -5.386609    1.086507    0.173339
H       -3.339661    2.460177    0.020882
S       -0.626483    1.739699   -0.088929
S       -0.452498   -1.570082    0.012564
Pd       1.199099    0.076476   -0.146902
C        2.855547   -1.145621   -0.225737
C        3.628924    0.122965   -0.286833
H        2.796919   -1.752412   -1.129790
H        2.922203   -1.730992    0.692613
H        2.859893    1.023979   -0.303541
H        4.100248    0.268239   -1.264633
C        4.565157    0.429889    0.888475
H        4.052798    0.308756    1.847804
H        5.414946   -0.259232    0.863425
H        4.951869    1.450695    0.828193

25
Pd-B-s_028, G=-1311.259302 a.u.
C        4.303154   -1.168948    0.110499
C        2.961109   -1.524194    0.030736
C        1.764083   -0.765636   -0.009208
C        4.881066    0.100463    0.177513
C        1.711543    0.693769    0.030017
C        4.200444    1.313214    0.177704
C        2.826673    1.551628    0.113299
H        4.996168   -2.007784    0.121898
H        5.965925    0.144049    0.235033
H        4.816144    2.208399    0.235884
H        2.783658   -2.596148   -0.009697
H        2.557308    2.605810    0.130114
S        0.323595   -1.711683   -0.111346
S        0.193501    1.546842   -0.025438
Pd      -1.432008   -0.069622   -0.154045
C       -3.094399    1.146806   -0.202906
C       -3.868431   -0.134995   -0.250017
H       -3.110266    1.761100   -1.103223
H       -3.194885    1.734285    0.710964
H       -3.118399   -1.033602   -0.271832
H       -4.379311   -0.273767   -1.209430
C       -4.791478   -0.419830    0.940414
H       -4.252068   -0.301054    1.885781
H       -5.632437    0.282255    0.938088
H       -5.195591   -1.437132    0.902696

25
Pd-B-s_029, G=-1198.506823 a.u.
C        2.570082    0.891740   -0.000761
C        2.734087   -0.433507   -0.029511
S        1.022071    1.726192   -0.324007
S        1.445954   -1.600331   -0.415243
C        0.861831    2.742547    1.201172
H        1.710839    3.428991    1.246890
H       -0.060406    3.317991    1.097094
H        0.822912    2.112403    2.089802
C        1.573463   -2.752164    1.012760
H        1.359614   -2.239829    1.951331
H        0.840573   -3.542500    0.835803
H        2.574579   -3.189192    1.027149
H        3.417574    1.557601    0.146284
H        3.723483   -0.863587    0.111036
Pd      -0.523758   -0.072126   -0.278326
C       -2.292189    0.982226   -0.293572
C       -2.921196   -0.361763   -0.315825
H       -2.338812    1.579902   -1.203657
H       -2.397592    1.563523    0.623508
H       -2.049115   -1.172460   -0.335096
H       -3.394256   -0.580478   -1.278538
C       -3.787269   -0.756015    0.886492
H       -3.272478   -0.554865    1.831034
H       -4.714682   -0.175165    0.870266
H       -4.050622   -1.816713    0.853559

31
Pd-B-s_030, G=-1352.118811 a.u.
C       -1.889172    0.702150   -0.274827
C       -1.955943   -0.701573   -0.250027
C       -3.185323   -1.332414   -0.480667
C       -4.336441   -0.578463   -0.706959
C       -4.264873    0.815026   -0.735896
C       -3.041742    1.453718   -0.534723
H       -3.235575   -2.417064   -0.495388
H       -5.282001   -1.081793   -0.882490
H       -5.153454    1.406184   -0.933574
H       -2.979099    2.536805   -0.587508
S       -0.352621    1.626974   -0.041608
S       -0.508349   -1.750549   -0.013464
C       -0.542477    2.215952    1.693757
H       -0.651322    1.378646    2.383567
H        0.355871    2.789769    1.931940
H       -1.416551    2.868956    1.741295
C       -0.750703   -2.343380    1.712575
H       -1.683266   -2.908259    1.768807
H        0.088418   -3.007955    1.932125
H       -0.764222   -1.511424    2.418125
Pd       1.299366   -0.056097    0.033418
C        2.983978    1.127969   -0.020497
C        3.708918   -0.167809   -0.055783
H        3.052505    1.718504    0.893327
H        2.987948    1.727386   -0.931356
H        2.904939   -1.042149    0.030777
H        4.272903   -0.351384    0.864691
C        4.503446   -0.496488   -1.324825
H        3.900342   -0.334672   -2.223372
H        5.382868    0.152762   -1.379786
H        4.846380   -1.534803   -1.320047

17
Pd-B-t_031, G=-882.340253 a.u.
C        3.021840   -0.158637    0.191525
H        4.044625   -0.505372    0.264011
C        2.696817    1.121675    0.276296
H        3.382528    1.946272    0.422441
F        1.395865    1.547171    0.182372
Cl       1.847736   -1.434905   -0.046596
Pd      -0.326649    0.022827   -0.136143
C       -2.030780    1.152187   -0.216325
C       -2.701926   -0.141579   -0.367276
H       -1.923457    1.796202   -1.090723
H       -2.119972    1.677370    0.736638
H       -1.792633   -0.966555   -0.390865
H       -3.086341   -0.310891   -1.378255
C       -3.626639   -0.634882    0.747626
H       -3.189014   -0.470877    1.736269
H       -4.569733   -0.081627    0.688848
H       -3.850311   -1.698292    0.633924

17
Pd-B-t_032, G=-820.582093 a.u.
C       -2.835195    0.307134    0.184087
H       -3.857542    0.672404    0.265667
C       -2.675598   -1.008817    0.294129
H       -3.399988   -1.793918    0.453891
F       -1.382501   -1.564555    0.199471
S       -1.590056    1.518710   -0.076752
Pd       0.234433   -0.055639   -0.131027
C        1.990645   -1.215422   -0.214873
C        2.556590    0.111729   -0.369775
H        1.928864   -1.864069   -1.087288
H        2.128465   -1.728481    0.736580
H        1.575537    0.952778   -0.396552
H        2.923516    0.330781   -1.376307
C        3.433015    0.687791    0.741071
H        3.011693    0.467106    1.725945
H        4.430342    0.237489    0.681930
H        3.541850    1.772432    0.648342

21
Pd-B-t_033, G=-860.236555 a.u.
C        2.756134   -0.438673   -0.403311
H        3.815057   -0.289863   -0.593877
C        2.316911   -1.665644   -0.156894
H        2.897193   -2.578969   -0.116857
F        0.986416   -1.921930    0.085290
S        1.697029    0.986264   -0.561972
C        2.314359    2.046267    0.811418
H        1.720842    2.962883    0.779443
H        2.195591    1.549227    1.774523
H        3.362604    2.289127    0.624710
Pd      -0.452954   -0.106729    0.088836
C       -2.292291   -0.946665    0.554112
C       -2.759632    0.419457    0.370280
H       -2.197154   -1.342329    1.565703
H       -2.515749   -1.684872   -0.217536
H       -1.718995    1.090082    0.137686
H       -3.031799    0.920270    1.304500
C       -3.668115    0.754027   -0.812391
H       -3.337441    0.253848   -1.726829
H       -4.682496    0.413820   -0.578562
H       -3.706174    1.830840   -0.994722

21
Pd-B-t_034, G=-492.191882 a.u.
C       -2.728788    0.058518    0.188491
H       -3.774335    0.363483    0.273958
C       -2.371663   -1.384891    0.278248
H       -3.164562   -2.128571    0.430834
N       -1.766188    0.884193    0.011208
O       -1.202091   -1.753534    0.183745
C       -2.036703    2.311398   -0.087507
H       -1.468579    2.822850    0.696915
H       -1.657273    2.665846   -1.051914
H       -3.101750    2.548088    0.006195
Pd       0.221181   -0.131878   -0.118446
C        2.028699   -1.073069   -0.246192
C        2.546484    0.294994   -0.387457
H        2.002613   -1.714676   -1.127545
H        2.216509   -1.600338    0.690384
H        1.563284    1.030106   -0.379544
H        2.900113    0.519771   -1.398356
C        3.439505    0.861533    0.718788
H        3.035628    0.640883    1.711048
H        4.430620    0.403167    0.640782
H        3.558229    1.943798    0.621109

25
Pd-B-t_035, G=-798.219362 a.u.
C        2.697116    0.431584    0.184995
H        3.777858    0.487324    0.283080
C        1.948107    1.679052    0.207822
H        2.506754    2.611414    0.325882
N        0.661717    1.732458    0.095612
C        2.946658   -2.438006    0.000906
H        2.672081   -3.113621    0.818442
H        2.824549   -2.984789   -0.940590
H        3.989595   -2.131122    0.113719
C       -0.006276    3.031440    0.130103
H       -0.561579    3.177117   -0.801419
H       -0.719661    3.048895    0.959659
H        0.711708    3.849629    0.254099
P        1.819840   -0.986695    0.009022
Pd      -0.434360   -0.082551   -0.137353
C       -2.371580    0.622843   -0.280855
C       -2.703041   -0.813225   -0.378810
H       -2.457205    1.229716   -1.181762
H       -2.646101    1.140764    0.638509
H       -1.663970   -1.429736   -0.359788
H       -3.046754   -1.098481   -1.378160
C       -3.528030   -1.438191    0.750933
H       -3.135019   -1.157164    1.732620
H       -4.560888   -1.083190    0.679237
H       -3.538130   -2.529148    0.679555

21
Pd-B-t_036, G=-815.171901 a.u.
C       -2.636154   -0.902712    0.236477
H       -3.586508   -1.419604    0.365960
C       -2.654272    0.557116    0.163673
H       -3.617949    1.066382    0.241694
N       -1.555175    1.207886    0.011536
C       -1.585436    2.660918   -0.060391
H       -0.950413    3.060340    0.738487
H       -1.143805    2.969417   -1.014789
H       -2.597486    3.069814    0.029928
S       -1.262581   -1.798736    0.133032
Pd       0.286199   -0.038773   -0.128619
C        2.037291   -1.078329   -0.275864
C        2.687621    0.257016   -0.381782
H        2.008402   -1.699390   -1.171999
H        2.213403   -1.645675    0.639676
H        1.832837    1.074578   -0.363592
H        3.097116    0.436336   -1.381348
C        3.647435    0.660871    0.743769
H        3.196324    0.502459    1.728122
H        4.554854    0.052306    0.680817
H        3.936686    1.711905    0.658936

21
Pd-B-t_037, G=-877.357699 a.u.
C       -2.830563   -0.564683    0.223694
H       -3.762272   -1.034416    0.491825
C       -2.513021    0.755075    0.192103
H       -3.367443    1.436171    0.280391
N       -1.286373    1.294851    0.085126
C       -1.196518    2.721280   -0.162890
H       -0.321026    3.144205    0.345287
H       -1.103696    2.964536   -1.234936
H       -2.084051    3.253311    0.214967
Cl      -1.469424   -1.734156    0.083156
Pd       0.296785   -0.077041   -0.110158
C        2.024343   -1.212478   -0.232175
C        2.650105    0.117242   -0.383442
H        1.997824   -1.857875   -1.110167
H        2.216280   -1.745824    0.699892
H        1.765544    0.948810   -0.376526
H        3.046865    0.296686   -1.387769
C        3.600518    0.591048    0.719794
H        3.163028    0.423763    1.708782
H        4.539546    0.029844    0.660853
H        3.832926    1.656442    0.622641

21
Pd-B-t_038, G=-516.977180 a.u.
C        2.642604   -1.119873   -0.123186
H        3.426215   -1.821952   -0.356650
C        2.633997    0.230489   -0.138402
H        3.613522    0.718844   -0.156778
N        1.518746    1.000453   -0.156372
C        1.682132    2.406773    0.151393
H        0.878808    2.990818   -0.312250
H        1.662272    2.619841    1.235325
H        2.637942    2.794864   -0.237055
F        1.366586   -1.754249   -0.100607
Pd      -0.204421   -0.161831    0.059545
C       -2.018545   -1.178532    0.141919
C       -2.506796    0.172294    0.441439
H       -1.993243   -1.904039    0.955065
H       -2.276901   -1.603004   -0.829024
H       -1.525379    0.934719    0.451917
H       -2.824734    0.307489    1.479589
C       -3.444160    0.848447   -0.561287
H       -3.078953    0.718736   -1.584465
H       -4.439077    0.394648   -0.491389
H       -3.542977    1.920748   -0.364527

29
Pd-B-t_039, G=-551.672155 a.u.
C       -2.147991    1.275746   -0.262961
H       -2.877999    2.085355   -0.361674
C       -2.598097    0.000414   -0.172322
H       -3.646106   -0.277240   -0.257682
N       -0.837107    1.627674   -0.286718
N       -1.628624   -1.075598   -0.004975
C       -0.470879    3.004233   -0.036262
H        0.465562    3.248115   -0.549879
H       -1.249309    3.681212   -0.423314
H       -0.333606    3.238295    1.033563
C       -1.676103   -2.009324   -1.151603
H       -0.927999   -2.800286   -1.023989
H       -2.669970   -2.477384   -1.239067
H       -1.464896   -1.456259   -2.068532
C       -1.876396   -1.813878    1.253505
H       -2.878383   -2.272713    1.249846
H       -1.130872   -2.607125    1.379303
H       -1.811249   -1.118441    2.092407
Pd       0.342640    0.032239    0.096173
C        2.188031    0.856380    0.254383
C        2.695938   -0.550120    0.440932
H        2.278506    1.514827    1.120407
H        2.507540    1.349609   -0.666810
H        1.789468   -1.278014    0.422603
H        3.085941   -0.718690    1.451279
C        3.659030   -1.073702   -0.630634
H        3.243546   -0.921679   -1.632442
H        4.610518   -0.533414   -0.574044
H        3.866775   -2.142199   -0.504319

25
Pd-B-t_040, G=-532.235498 a.u.
C       -2.628019   -0.533662   -0.034473
H       -3.552998   -1.094083   -0.018917
C       -2.459851    0.800460    0.117715
H       -3.361134    1.419119    0.171873
N       -1.247860    1.401388    0.234333
C       -1.200001    2.836579    0.051320
H       -0.323842    3.254580    0.561020
H       -1.141598    3.143513   -1.009339
H       -2.091758    3.325181    0.478373
O       -1.452983   -1.318219   -0.234000
C       -1.454831   -2.545786    0.507735
H       -2.330382   -3.137579    0.212581
H       -0.544374   -3.085702    0.244088
H       -1.489362   -2.353515    1.585978
Pd       0.268611    0.013652   -0.138596
C        1.939696   -1.206418   -0.359036
C        2.618975    0.104781   -0.393021
H        1.895684   -1.768397   -1.292433
H        2.124832   -1.829310    0.518307
H        1.772911    0.979732   -0.289134
H        3.014835    0.365553   -1.379767
C        3.597795    0.436235    0.736688
H        3.162696    0.192221    1.710790
H        4.513306   -0.152949    0.612691
H        3.871391    1.496551    0.739390

29
Pd-B-t_041, G=-838.329558 a.u.
C       -2.098085    1.634022    0.192775
H       -2.796288    2.475830    0.290410
C       -2.625755    0.346388    0.235992
H       -3.689767    0.175543    0.363354
N       -0.811520    1.927313    0.042519
C       -0.394905    3.312848    0.011996
H        0.104883    3.562119   -0.936430
H       -1.249554    3.998355    0.124736
H        0.316719    3.537228    0.821145
C       -1.877712   -2.063041   -1.348311
H       -1.156496   -2.883587   -1.424303
H       -2.882792   -2.482228   -1.217897
H       -1.854802   -1.481739   -2.273489
C       -1.542382   -2.121516    1.502957
H       -2.553202   -2.537264    1.594083
H       -0.829688   -2.942984    1.374677
H       -1.299681   -1.579097    2.420166
P       -1.458051   -0.952774    0.071134
Pd       0.470400    0.215167   -0.137625
C        1.839670   -1.299651   -0.318023
C        2.943990   -0.261562   -0.416319
H        1.702436   -1.905320   -1.216955
H        1.904630   -1.935510    0.569555
H        2.492247    0.787707   -0.365566
H        3.409727   -0.264726   -1.409197
C        4.002442   -0.316180    0.692694
H        3.530636   -0.279168    1.680916
H        4.572491   -1.249725    0.627076
H        4.707938    0.519469    0.621283

25
Pd-B-t_042, G=-855.255242 a.u.
C       -2.725282   -0.268097   -0.149890
H       -3.733871   -0.613579   -0.337686
C       -2.402858    1.058016    0.053632
H       -3.239561    1.759139    0.165797
N       -1.169006    1.557064    0.101068
C       -0.985711    2.958418    0.414722
H       -0.530874    3.103874    1.407444
H       -0.324993    3.443208   -0.318223
H       -1.942349    3.504022    0.410014
S       -1.418393   -1.417073   -0.387020
C       -1.281649   -2.318890    1.228070
H       -2.178349   -2.932884    1.347852
H       -0.397871   -2.962364    1.187750
H       -1.201952   -1.606633    2.050261
Pd       0.356833    0.115686   -0.218799
C        1.984182   -1.095423   -0.548381
C        2.781774    0.156118   -0.350679
H        1.983145   -1.515710   -1.554676
H        2.106593   -1.860866    0.221722
H        2.040489    1.049250   -0.161188
H        3.268827    0.490842   -1.273172
C        3.739663    0.183674    0.845863
H        3.226222   -0.126205    1.762027
H        4.572265   -0.507036    0.673032
H        4.154546    1.184219    1.008622

25
Pd-B-t_043, G=-917.032509 a.u.
C        2.594669   -1.055285   -0.270890
H        3.474551   -1.670348   -0.410565
C        2.602574    0.268725   -0.184784
H        3.566292    0.775987   -0.260378
N        1.446253    1.116192    0.002301
C        1.355375    2.058180   -1.155575
H        0.501761    2.722273   -1.003575
H        2.267216    2.664704   -1.240206
H        1.214234    1.489555   -2.076694
C        1.625732    1.891266    1.268853
H        0.769982    2.557243    1.399124
H        1.680744    1.200913    2.112701
H        2.543353    2.493875    1.232962
Cl       1.116066   -2.015081   -0.166491
Pd      -0.442626   -0.133649    0.131275
C       -2.262928   -1.076978    0.283370
C       -2.782340    0.295419    0.395137
H       -2.246250   -1.697013    1.180119
H       -2.463299   -1.622816   -0.639775
H       -1.808766    1.029915    0.366022
H       -3.138431    0.537412    1.401357
C       -3.686898    0.827026   -0.719831
H       -3.283079    0.591364   -1.708782
H       -4.672098    0.358160   -0.630274
H       -3.819406    1.909549   -0.644117

25
Pd-B-t_044, G=-556.661297 a.u.
C        2.334938   -1.502208   -0.337972
H        3.022806   -2.319274   -0.509059
C        2.616685   -0.213626   -0.221384
H        3.656579    0.102755   -0.301706
N        1.621314    0.812603    0.008706
C        1.663535    1.790707   -1.119822
H        0.924202    2.573554   -0.936732
H        2.657648    2.250842   -1.201065
H        1.427293    1.278750   -2.054551
C        1.932806    1.511130    1.292281
H        1.191372    2.296169    1.456432
H        1.892551    0.795404    2.115510
H        2.932136    1.965709    1.256931
F        1.034283   -1.950491   -0.243284
Pd      -0.391934   -0.209120    0.117520
C       -2.261253   -1.067758    0.240163
C       -2.691797    0.316855    0.408331
H       -2.251367   -1.723322    1.111653
H       -2.473365   -1.564652   -0.707837
H       -1.633801    0.990758    0.402671
H       -3.006165    0.559176    1.427890
C       -3.539864    0.977206   -0.678584
H       -3.172059    0.731857   -1.678851
H       -4.567678    0.609794   -0.589552
H       -3.559250    2.064374   -0.567138

25
Pd-B-t_045, G=-532.276979 a.u.
C        2.018099   -1.613316   -0.344582
H        2.672359   -2.472755   -0.532579
C        2.562163   -0.380527   -0.251861
H        3.628328   -0.187335   -0.353741
O        0.741585   -1.915068   -0.230768
N        1.691792    0.762537   -0.001029
C        1.770445    1.735811   -1.112835
H        1.478028    1.240866   -2.040741
H        1.096419    2.578101   -0.921563
H        2.795530    2.123971   -1.225402
C        2.050505    1.425480    1.272439
H        1.962049    0.703894    2.086654
H        3.085491    1.802328    1.242775
H        1.376165    2.268635    1.458738
Pd      -0.333801   -0.219799    0.110437
C       -2.201733   -0.991724    0.231972
C       -2.628355    0.427139    0.434007
H       -2.291188   -1.662436    1.087086
H       -2.502900   -1.461071   -0.706286
H       -1.660388    1.104718    0.437964
H       -3.005169    0.614796    1.445432
C       -3.531224    1.041962   -0.640289
H       -3.122884    0.862056   -1.639996
H       -4.526109    0.585882   -0.593129
H       -3.645481    2.122955   -0.505062

29
Pd-B-t_046, G=-571.931289 a.u.
C       -2.372242    0.994865   -0.339151
H       -3.193007    1.683723   -0.512713
C       -2.533741   -0.319787   -0.214096
H       -3.528463   -0.754879   -0.296168
O       -1.117490    1.571712   -0.304562
N       -1.426007   -1.227114    0.014995
C       -1.342569   -2.200139   -1.112740
H       -1.171974   -1.660602   -2.046245
H       -0.511821   -2.886455   -0.931726
H       -2.271518   -2.780641   -1.197047
C       -1.073437    2.986639    0.007311
H       -1.762189    3.519366   -0.654097
H       -1.340173    3.148103    1.055329
H       -0.052153    3.310827   -0.184111
C       -1.643726   -1.959531    1.296054
H       -0.813386   -2.650759    1.458704
H       -1.688303   -1.245105    2.120233
H       -2.581449   -2.531118    1.263949
Pd       0.412670    0.065364    0.109465
C        2.191454    1.088516    0.228866
C        2.740693   -0.259684    0.418424
H        2.157977    1.753335    1.092581
H        2.393087    1.587649   -0.720229
H        1.771398   -1.027938    0.424102
H        3.087356   -0.448725    1.438790
C        3.657814   -0.842101   -0.658453
H        3.262711   -0.657632   -1.661629
H        4.639645   -0.363531   -0.581994
H        3.795953   -1.918919   -0.528854

33
Pd-B-t_047, G=-877.995094 a.u.
C        1.892926    1.661781    0.258485
H        2.423405    2.606545    0.392645
C        2.535655    0.494504    0.228103
H        3.618855    0.491045    0.340772
N        0.445770    1.821814    0.121335
P        1.608898   -1.058102    0.001661
C       -0.062564    2.495288    1.357344
H        0.453215    3.452758    1.511642
H       -1.132018    2.679991    1.247270
H        0.110921    1.848619    2.218756
C        0.189112    2.701804   -1.061648
H       -0.883287    2.884282   -1.143172
H        0.708878    3.662357   -0.944368
H        0.545981    2.205828   -1.965506
C        2.114699   -2.112869    1.428633
H        1.657263   -3.101897    1.323761
H        3.202667   -2.230204    1.470825
H        1.763977   -1.667889    2.363811
C        2.413780   -1.872846   -1.444900
H        3.489033   -2.001224   -1.281929
H        1.960577   -2.857159   -1.600288
H        2.255017   -1.273968   -2.345857
Pd      -0.581728   -0.102418   -0.150406
C       -2.585145    0.495379   -0.321158
C       -2.781917   -0.954342   -0.435289
H       -2.711293    1.097546   -1.220125
H       -2.923924    0.976046    0.596838
H       -1.667323   -1.491888   -0.395123
H       -3.062657   -1.274444   -1.443264
C       -3.554179   -1.677634    0.670827
H       -3.223483   -1.354155    1.662357
H       -4.619586   -1.446007    0.571829
H       -3.434804   -2.762501    0.601141

25
Pd-B-t_048, G=-855.278639 a.u.
C       -2.408268    1.260335   -0.274767
H       -3.252963    1.932408   -0.420937
C       -2.644846   -0.056660   -0.208299
H       -3.651525   -0.469138   -0.295694
N       -1.582463   -1.033017   -0.014190
C       -1.546737   -1.965028   -1.165798
H       -0.751549   -2.702852   -1.018509
H       -2.504954   -2.497707   -1.275886
H       -1.348384   -1.397571   -2.076994
C       -1.822719   -1.787121    1.238674
H       -1.026752   -2.524556    1.383560
H       -1.825700   -1.089819    2.078537
H       -2.789596   -2.314444    1.205876
S       -0.843017    2.046966   -0.148657
Pd       0.377085    0.099317    0.128456
C        2.212956    0.944169    0.279088
C        2.807405   -0.439971    0.415742
H        2.287662    1.582147    1.161093
H        2.489760    1.480716   -0.631072
H        1.957214   -1.211922    0.395071
H        3.236348   -0.598858    1.412308
C        3.784626   -0.857197   -0.690043
H        3.333485   -0.719185   -1.678616
H        4.690001   -0.241963   -0.644614
H        4.082038   -1.907368   -0.592847

29
Pd-B-t_049, G=-894.932667 a.u.
C       -2.582603    0.472881   -0.404822
H       -3.556658    0.923152   -0.575362
C       -2.457495   -0.826449   -0.138032
H       -3.347883   -1.455744   -0.078392
N       -1.195598   -1.503211    0.079701
C       -0.983887   -2.497871   -1.015134
H       -0.043031   -3.023745   -0.836382
H       -1.801100   -3.231530   -1.044756
H       -0.932004   -1.978073   -1.973535
C       -1.251911   -2.208617    1.393764
H       -0.311049   -2.740788    1.551034
H       -1.392107   -1.478416    2.193252
H       -2.077537   -2.933437    1.416890
S       -1.175937    1.550395   -0.634792
C       -1.471685    2.814790    0.669158
H       -1.519910    2.355834    1.656711
H       -0.638663    3.518885    0.614198
H       -2.402365    3.337951    0.436335
Pd       0.478079    0.031267    0.069039
C        2.143056    1.217585    0.122059
C        2.866926   -0.037779    0.467275
H        2.045150    1.967341    0.908080
H        2.343010    1.645709   -0.861302
H        2.064020   -0.905654    0.547463
H        3.238431   -0.031100    1.497216
C        3.905109   -0.548722   -0.538048
H        3.496486   -0.574159   -1.552988
H        4.771765    0.119759   -0.535462
H        4.250896   -1.553021   -0.277327

21
Pd-B-t_050, G=-778.799538 a.u.
C       -1.909388   -1.898952    0.264854
H       -2.432932   -2.853998    0.406958
C       -2.694279   -0.674296    0.216452
H       -3.773989   -0.741585    0.319431
O       -0.669899   -1.941575    0.155559
P       -1.819698    0.746580    0.001860
C       -2.956488    2.183045   -0.037886
H       -3.999047    1.879882    0.084511
H       -2.677040    2.880637    0.760346
H       -2.832796    2.708246   -0.992271
Pd       0.446732   -0.094439   -0.130610
C        2.346703   -0.904756   -0.248670
C        2.750486    0.498378   -0.379782
H        2.353146   -1.542575   -1.132445
H        2.545092   -1.420499    0.691483
H        1.711403    1.159173   -0.382197
H        3.093126    0.753717   -1.387474
C        3.581810    1.130889    0.739052
H        3.185789    0.872978    1.725502
H        4.608287    0.756643    0.671097
H        3.610882    2.219625    0.646609

17
Pd-B-t_051, G=-795.737198 a.u.
C        2.483012    1.197508    0.284692
H        3.256279    1.960567    0.444139
C        2.902763   -0.228344    0.185038
H        3.965752   -0.451273    0.274536
O        1.306395    1.543079    0.194569
S        1.818232   -1.425696   -0.049363
Pd      -0.233225    0.027522   -0.127523
C       -1.954882    1.155344   -0.217946
C       -2.597988   -0.150929   -0.381814
H       -1.852463    1.806269   -1.086653
H       -2.064667    1.675200    0.734828
H       -1.681902   -0.978177   -0.401667
H       -2.972561   -0.322549   -1.395805
C       -3.525791   -0.663482    0.722013
H       -3.097848   -0.497912    1.714792
H       -4.475638   -0.122598    0.660479
H       -3.734184   -1.729607    0.602776

17
Pd-B-t_052, G=-857.974665 a.u.
C        2.919427    0.024257    0.225009
H        3.970039   -0.198793    0.323060
C        2.336122    1.238155    0.275218
H        3.011092    2.088368    0.434398
O        1.072348    1.567081    0.162222
Cl       1.904171   -1.422224   -0.031341
Pd      -0.228528    0.026461   -0.131804
C       -1.927826    1.093052   -0.219546
C       -2.609954   -0.227438   -0.388594
H       -1.901339    1.759188   -1.082149
H       -2.097351    1.619122    0.721200
H       -1.781213   -1.059727   -0.415642
H       -3.045450   -0.345574   -1.386641
C       -3.573204   -0.655807    0.723348
H       -3.103649   -0.552663    1.706663
H       -4.466735   -0.022786    0.703326
H       -3.890167   -1.696484    0.601206

17
Pd-B-t_053, G=-497.599797 a.u.
C        2.878924   -0.541477    0.173447
H        3.828595   -1.048744    0.231311
C        2.584829    0.760751    0.289809
H        3.413783    1.451644    0.473586
O        1.390803    1.325553    0.208263
F        1.813226   -1.435234   -0.063850
Pd      -0.057963   -0.050551   -0.130199
C       -1.677443    1.110988   -0.193000
C       -2.460948   -0.153535   -0.401210
H       -1.613485    1.800653   -1.035551
H       -1.824138    1.624305    0.759153
H       -1.704473   -1.039494   -0.449114
H       -2.904919   -0.203714   -1.401378
C       -3.462071   -0.527178    0.697001
H       -2.987915   -0.497474    1.683171
H       -4.294824    0.184287    0.697586
H       -3.871547   -1.530717    0.542652

21
Pd-B-t_054, G=-512.855954 a.u.
C       -2.295154   -1.285014    0.297493
H       -3.028446   -2.076340    0.482996
C       -2.740713   -0.057708   -0.027606
H       -3.776604    0.230256   -0.164865
O       -1.030763   -1.662648    0.404960
O       -1.782868    0.929023   -0.369378
C       -2.009331    2.185965    0.272711
H       -2.998376    2.571866   -0.005877
H       -1.952868    2.087518    1.363495
H       -1.240690    2.874640   -0.086706
Pd       0.204250   -0.152637   -0.147658
C        1.984426   -1.062775   -0.016801
C        2.572576    0.255928   -0.426650
H        2.051003   -1.878540   -0.737838
H        2.189695   -1.389063    1.004528
H        1.691272    1.002970   -0.608376
H        3.021504    0.218360   -1.425221
C        3.486645    0.947385    0.590421
H        3.008399    0.995119    1.574065
H        4.420102    0.383619    0.693815
H        3.737855    1.967214    0.280186

25
Pd-B-t_055, G=-818.922639 a.u.
C       -1.596114    2.057241   -0.362404
H       -2.008368    3.059389   -0.547482
C       -2.451898    0.990485   -0.299655
H       -3.521309    1.132175   -0.430340
O       -0.299917    2.055177   -0.227343
C       -2.230734   -1.750530   -1.340094
H       -1.838081   -1.393789   -2.296434
H       -1.839192   -2.756793   -1.154015
H       -3.323769   -1.803578   -1.405387
C       -2.519622   -1.345701    1.484284
H       -2.314439   -0.725958    2.361704
H       -3.604944   -1.409481    1.343502
H       -2.127732   -2.352426    1.667055
P       -1.696088   -0.591180    0.004434
Pd       0.567622    0.206580    0.123821
C        2.540291    0.837562    0.236734
C        2.784061   -0.606114    0.432256
H        2.662984    1.498784    1.093188
H        2.849399    1.277429   -0.711373
H        1.712933   -1.180033    0.443244
H        3.120084   -0.854107    1.444509
C        3.576445   -1.347006   -0.648654
H        3.200660   -1.095348   -1.645379
H        4.631066   -1.055019   -0.598141
H        3.516195   -2.433266   -0.522975

21
Pd-B-t_056, G=-835.861387 a.u.
C       -2.734698   -0.461120   -0.001749
H       -3.814839   -0.428670   -0.082673
C       -2.070928   -1.571205    0.424345
H       -2.669832   -2.437649    0.735992
O       -0.783707   -1.765078    0.510225
S       -1.814266    0.926628   -0.599108
C       -1.946269    2.153426    0.773467
H       -1.587840    1.718130    1.707856
H       -1.338792    3.022491    0.503294
H       -2.989792    2.460998    0.879074
Pd       0.365700   -0.211043   -0.170817
C        2.199003   -1.044405    0.119505
C        2.703183    0.252758   -0.410259
H        2.309297   -1.925020   -0.513004
H        2.369914   -1.248320    1.177322
H        1.764365    0.924692   -0.697476
H        3.172732    0.153687   -1.394670
C        3.524579    1.126924    0.542713
H        3.021502    1.227154    1.509740
H        4.503753    0.667160    0.714564
H        3.686007    2.129637    0.133342

21
Pd-B-t_057, G=-897.616007 a.u.
C       -2.761618   -0.807956    0.244154
H       -3.669504   -1.379089    0.375466
C       -2.707530    0.519951    0.181742
H       -3.617538    1.108100    0.261045
O       -1.544916    1.220105    0.027967
C       -1.690490    2.660570   -0.097105
H       -2.192202    3.056180    0.789727
H       -0.681114    3.062163   -0.165087
H       -2.252957    2.896238   -1.004101
Cl      -1.316877   -1.815830    0.120623
Pd       0.382509   -0.039058   -0.132984
C        2.126812   -1.071768   -0.284459
C        2.753547    0.263540   -0.365631
H        2.074577   -1.674112   -1.192435
H        2.274520   -1.648357    0.630406
H        1.848577    1.055763   -0.338712
H        3.146114    0.483670   -1.363555
C        3.685098    0.694945    0.771135
H        3.244441    0.487608    1.750593
H        4.624959    0.139566    0.690692
H        3.916031    1.761539    0.709889

21
Pd-B-t_058, G=-537.240354 a.u.
C       -2.561688   -1.269119    0.273724
H       -3.286121   -2.055916    0.420634
C       -2.785161    0.027423    0.100244
H       -3.791952    0.431813    0.102592
O       -1.754881    0.905961   -0.128446
C       -2.079127    2.310633    0.034276
H       -2.282189    2.527158    1.086512
H       -1.207020    2.865249   -0.308318
H       -2.943962    2.557815   -0.587418
F       -1.258508   -1.742297    0.258135
Pd       0.298103   -0.126293   -0.133603
C        2.090525   -1.086421   -0.167310
C        2.638786    0.257685   -0.386730
H        2.057440   -1.781880   -1.007609
H        2.243496   -1.554285    0.807168
H        1.658964    0.993818   -0.442588
H        3.007672    0.411402   -1.405631
C        3.519729    0.884257    0.695925
H        3.099902    0.731287    1.694104
H        4.507330    0.412810    0.659940
H        3.650937    1.956437    0.529931

29
Pd-B-t_059, G=-858.576171 a.u.
C       -1.933272    1.782074   -0.323681
H       -2.447555    2.727608   -0.477841
C       -2.553602    0.600794   -0.254184
H       -3.634692    0.583575   -0.369360
O       -0.561747    1.906032   -0.232678
C       -2.078752   -2.038989   -1.376823
H       -1.738299   -1.612034   -2.324026
H       -1.598196   -3.013033   -1.240640
H       -3.163677   -2.182259   -1.416028
C       -0.060348    3.256103   -0.061892
H       -0.498099    3.905400   -0.824893
H       -0.302629    3.618827    0.940730
H        1.017882    3.202783   -0.197480
C       -2.373453   -1.715729    1.494229
H       -1.898411   -2.685436    1.673750
H       -2.218928   -1.084618    2.373554
H       -3.447431   -1.869658    1.345933
P       -1.607660   -0.925591    0.015026
Pd       0.595959    0.017779    0.130695
C        2.612249    0.660888    0.265567
C        2.814616   -0.763768    0.407976
H        2.688108    1.291908    1.150075
H        2.887787    1.131664   -0.678045
H        1.624090   -1.306035    0.400977
H        3.068530   -1.083336    1.422413
C        3.523608   -1.546801   -0.694149
H        3.207648   -1.214073   -1.686852
H        4.602181   -1.379735   -0.601349
H        3.340165   -2.621184   -0.609096

21
Pd-B-t_060, G=-835.862031 a.u.
C       -2.619066   -0.932115    0.164392
H       -3.519942   -1.534820    0.254839
C       -2.761661    0.379495   -0.046615
H       -3.715269    0.892424   -0.136434
O       -1.647189    1.197191   -0.268567
C       -1.761428    2.505909    0.297955
H       -1.799497    2.457341    1.392300
H       -0.883093    3.068690   -0.023435
H       -2.665706    2.999147   -0.080169
S       -1.100037   -1.818074    0.286030
Pd       0.285259   -0.020680   -0.167830
C        2.038515   -1.000844   -0.156415
C        2.777312    0.297026   -0.419098
H        2.075585   -1.738526   -0.959643
H        2.234048   -1.457003    0.816591
H        2.016044    1.141226   -0.516952
H        3.251090    0.291814   -1.407894
C        3.762808    0.726385    0.674845
H        3.269462    0.756584    1.652361
H        4.591902    0.013066    0.737973
H        4.182693    1.717845    0.472297

25
Pd-B-t_061, G=-875.517505 a.u.
C       -2.687641   -0.409347   -0.094909
H       -3.666821   -0.873293   -0.142517
C       -2.570356    0.903937    0.123627
H       -3.440192    1.540303    0.266387
O       -1.362712    1.536523    0.199980
C       -1.400057    2.985779    0.253181
H       -2.046497    3.306594    1.074392
H       -0.377166    3.308694    0.439927
H       -1.756045    3.382918   -0.701043
S       -1.295060   -1.468377   -0.436867
C       -1.282024   -2.559656    1.048516
H       -2.206941   -3.141177    1.049885
H       -0.430581   -3.234766    0.936889
H       -1.191816   -1.973137    1.962784
Pd       0.431771    0.131040   -0.181392
C        2.085265   -0.988817   -0.512885
C        2.857117    0.277008   -0.328457
H        2.038159   -1.407148   -1.518788
H        2.194470   -1.746660    0.265313
H        2.084552    1.138130   -0.132264
H        3.304910    0.620168   -1.266795
C        3.831899    0.330634    0.854265
H        3.347314    0.017443    1.784223
H        4.674117   -0.341402    0.662449
H        4.228521    1.340096    0.993192

21
Pd-B-t_062, G=-1101.781105 a.u.
C       -2.270689   -1.611986    0.224459
H       -2.984092   -2.428788    0.342563
C       -2.788036   -0.281083    0.181923
H       -3.863959   -0.145474    0.265937
S       -0.673202   -2.080554    0.113250
P       -1.702164    1.006416    0.006658
C       -2.636410    2.582268   -0.020445
H       -3.712259    2.422206    0.084549
H       -2.277272    3.224548    0.792607
H       -2.430805    3.102516   -0.963745
Pd       0.479717    0.008728   -0.134521
C        2.360721   -0.844059   -0.277964
C        2.843101    0.557129   -0.377706
H        2.385164   -1.461626   -1.175886
H        2.578444   -1.389544    0.641167
H        1.900247    1.275853   -0.367192
H        3.233921    0.783592   -1.375477
C        3.739698    1.069405    0.756382
H        3.302369    0.856202    1.736606
H        4.713799    0.573914    0.700145
H        3.900841    2.147706    0.674929

25
Pd-B-t_063, G=-1203.677419 a.u.
C       -2.294833    1.725114   -0.288074
H       -2.947265    2.580029   -0.424532
C       -2.666973    0.451741   -0.219780
H       -3.735205    0.253137   -0.310758
P       -1.514385   -0.951165    0.013691
C       -1.911772   -2.073163   -1.394797
H       -1.331921   -2.995548   -1.288862
H       -2.976948   -2.325586   -1.413822
H       -1.635983   -1.597119   -2.339725
C       -2.194621   -1.825621    1.487825
H       -1.620745   -2.743012    1.653070
H       -2.097967   -1.192389    2.373974
H       -3.247618   -2.088348    1.343492
Cl      -0.602572    2.263236   -0.162125
Pd       0.640663    0.118806    0.140290
C        2.614460    0.853968    0.290843
C        2.910766   -0.566660    0.392465
H        2.651787    1.465399    1.191492
H        2.857798    1.371214   -0.637075
H        1.798789   -1.168316    0.370740
H        3.207680   -0.881653    1.397359
C        3.688859   -1.249567   -0.733074
H        3.334722   -0.926672   -1.716217
H        4.746382   -0.980472   -0.642335
H        3.610199   -2.338162   -0.671837

25
Pd-B-t_064, G=-1141.921230 a.u.
C       -2.039874    1.857028   -0.291359
H       -2.648230    2.751429   -0.436117
C       -2.642347    0.647915   -0.242645
H       -3.723598    0.567067   -0.346661
P       -1.628233   -0.820918   -0.001806
C       -2.082053   -1.962046   -1.390442
H       -1.578884   -2.926460   -1.261980
H       -3.164231   -2.130439   -1.432909
H       -1.754074   -1.522531   -2.336712
C       -2.369040   -1.693364    1.456354
H       -1.867326   -2.654546    1.611856
H       -2.227865   -1.079321    2.350341
H       -3.440879   -1.872483    1.313762
S       -0.329949    2.219649   -0.147763
Pd       0.585333    0.081560    0.140084
C        2.537595    0.756790    0.277088
C        2.899966   -0.690460    0.412643
H        2.671455    1.382096    1.159229
H        2.853843    1.248901   -0.643330
H        1.922164   -1.333709    0.405433
H        3.293619   -0.925091    1.408293
C        3.771452   -1.280325   -0.702552
H        3.345441   -1.056241   -1.686162
H        4.776498   -0.846351   -0.662460
H        3.865251   -2.367915   -0.609670

29
Pd-B-t_065, G=-1181.574966 a.u.
C       -2.249501    1.456546   -0.439497
H       -2.937622    2.282972   -0.607297
C       -2.664566    0.204343   -0.226854
H       -3.736611    0.005740   -0.219904
P       -1.496464   -1.173344    0.070971
C       -1.886621   -2.393952   -1.256887
H       -1.291581   -3.298620   -1.095762
H       -2.947789   -2.663577   -1.251564
H       -1.625195   -1.977114   -2.233337
C       -2.148978   -1.970179    1.601894
H       -1.563620   -2.870610    1.813693
H       -2.050299   -1.286899    2.449902
H       -3.200685   -2.252295    1.485795
S       -0.521837    1.917657   -0.615752
C       -0.384316    3.235382    0.658797
H        0.635800    3.620386    0.601076
H       -1.085652    4.034826    0.407119
H       -0.587788    2.839928    1.654229
Pd       0.632285   -0.040024    0.080209
C        2.578940    0.726665    0.154439
C        2.915544   -0.676709    0.461492
H        2.650819    1.453934    0.962452
H        2.868627    1.111319   -0.823288
H        1.882382   -1.309027    0.524546
H        3.251307   -0.812966    1.494488
C        3.758188   -1.449707   -0.558209
H        3.374506   -1.313868   -1.573897
H        4.788027   -1.080002   -0.528563
H        3.774464   -2.519707   -0.332895

17
Pd-B-t_066, G=-1180.957502 a.u.
C       -2.750845    0.786511    0.153453
H       -3.687258    1.341042    0.224085
C       -2.878260   -0.541768    0.244635
H       -3.781808   -1.119613    0.377580
S       -1.324474    1.765827   -0.060352
Cl      -1.439001   -1.606301    0.147203
Pd       0.346268    0.016454   -0.139599
C        2.046752   -1.196317   -0.249669
C        2.699779    0.114864   -0.363519
H        1.991643   -1.820360   -1.140667
H        2.181162   -1.747584    0.681082
H        1.824218    0.979966   -0.364521
H        3.110201    0.310073   -1.359026
C        3.629577    0.561800    0.767415
H        3.173392    0.375093    1.744142
H        4.568197   -0.000340    0.711779
H        3.864525    1.628179    0.696399

21
Pd-B-t_067, G=-1158.850892 a.u.
C        2.782091    0.212854   -0.070616
C        2.618230   -1.103033    0.182477
S        1.392085    1.259464   -0.451941
S        1.136615   -2.011090    0.271842
C        1.336554    2.358546    1.025473
H        2.254900    2.951293    1.049552
H        0.475988    3.022704    0.914385
H        1.245058    1.763333    1.934572
H        3.754600    0.690083   -0.149467
H        3.524363   -1.686937    0.349492
Pd      -0.414090   -0.202710   -0.196633
C       -2.011008    1.083797   -0.527304
C       -2.820330   -0.151085   -0.327723
H       -1.982138    1.498466   -1.534690
H       -2.096060    1.846836    0.248733
H       -2.088914   -1.067462   -0.142874
H       -3.311075   -0.483600   -1.248583
C       -3.766411   -0.176610    0.877981
H       -3.243271    0.130552    1.789254
H       -4.599188    0.515358    0.711762
H       -4.180071   -1.176784    1.042867

21
Pd-B-t_068, G=-1220.606913 a.u.
C       -2.807430    0.105773   -0.006705
H       -3.823659    0.493864    0.006388
C       -2.626190   -1.178223    0.286725
H       -3.421288   -1.871948    0.533342
S       -1.555290    1.245372   -0.551722
C       -1.736156    2.589201    0.692787
H       -1.021750    3.364958    0.408297
H       -2.748818    2.993735    0.631771
H       -1.521738    2.223351    1.697225
Cl      -1.049297   -1.976520    0.320125
Pd       0.504929   -0.108510   -0.188121
C        2.332209   -1.077120   -0.060531
C        2.863684    0.257085   -0.357018
H        2.346887   -1.831343   -0.847427
H        2.450570   -1.465470    0.951689
H        1.889552    0.988166   -0.508604
H        3.275813    0.338627   -1.367669
C        3.694916    0.970977    0.712265
H        3.232202    0.888862    1.699979
H        4.686005    0.508062    0.756119
H        3.825988    2.029334    0.472742

23
Pd-B-t_069, G=-1035.961335 a.u.
C       -1.916319   -0.750756    0.044850
C       -2.099932    0.626252    0.024486
C       -3.389882    1.148942    0.086111
C       -4.473117    0.271975    0.167281
C       -4.270178   -1.109965    0.186568
C       -2.977675   -1.635139    0.124830
H       -3.538844    2.223325    0.070431
H       -5.478695    0.676402    0.215327
H       -5.116271   -1.786065    0.249657
H       -2.786252   -2.702836    0.137685
F       -0.636691   -1.276864   -0.016276
Cl      -0.717990    1.727208   -0.078736
Pd       1.242654    0.025911   -0.156978
C        2.800934   -1.295738   -0.226451
C        3.624345   -0.083978   -0.265739
H        2.670122   -1.873650   -1.142619
H        2.780103   -1.880509    0.695072
H        2.821024    0.845621   -0.283067
H        4.082030    0.093770   -1.244114
C        4.537136    0.233336    0.920494
H        4.028909    0.068017    1.874570
H        5.411766   -0.423796    0.874369
H        4.888202    1.267456    0.884085

25
Pd-B-t_070, G=-1012.658253 a.u.
C        4.227806    1.139926    0.186650
C        4.863727   -0.123374    0.158831
C        4.261590   -1.360686    0.070961
C        2.886324    1.461409    0.135061
C        2.881605   -1.645041   -0.010720
C        1.719019    0.641913    0.038469
C        1.811562   -0.782837   -0.023481
H        4.896852    1.993671    0.259968
H        5.948863   -0.110983    0.213131
H        4.914386   -2.228792    0.062535
H        2.663249    2.524770    0.173785
H        2.603259   -2.694069   -0.073584
F        0.615874   -1.436212   -0.113642
S        0.220570    1.484366    0.003173
Pd      -1.439621   -0.149339   -0.160366
C       -3.099271    0.991688   -0.202792
C       -3.887871   -0.281544   -0.268339
H       -3.071767    1.614473   -1.097644
H       -3.168437    1.568816    0.720882
H       -3.136287   -1.165623   -0.303147
H       -4.385369   -0.393578   -1.237631
C       -4.820156   -0.567964    0.915405
H       -4.289190   -0.482953    1.868660
H       -5.644800    0.151592    0.916365
H       -5.246191   -1.572620    0.845281

23
Pd-B-t_071, G=-974.194767 a.u.
C       -1.890429   -0.723301    0.052163
C       -1.937546    0.670257    0.006878
C       -3.238172    1.216076    0.069168
C       -4.368646    0.408577    0.167654
C       -4.253802   -0.984910    0.208775
C       -2.984881   -1.563537    0.149570
H       -3.339380    2.296888    0.037928
H       -5.350415    0.872229    0.212805
H       -5.134378   -1.615068    0.285523
H       -2.836826   -2.638450    0.177453
F       -0.636580   -1.350873   -0.005030
S       -0.512845    1.712849   -0.118119
Pd       1.152936   -0.017406   -0.158640
C        2.798778   -1.334258   -0.210106
C        3.491590   -0.061234   -0.255423
H        2.729812   -1.926718   -1.121076
H        2.828044   -1.906783    0.716607
H        2.592226    0.869788   -0.289175
H        3.936762    0.176193   -1.225527
C        4.345129    0.372704    0.934836
H        3.846062    0.140328    1.879854
H        5.300287   -0.163749    0.905993
H        4.555343    1.446036    0.911136

27
Pd-B-t_072, G=-1013.854851 a.u.
C       -1.823372   -0.901764   -0.207937
C       -1.973817    0.393839    0.282648
C       -3.242089    0.765345    0.751859
C       -4.304837   -0.136576    0.699311
C       -4.112086   -1.423792    0.191117
C       -2.854138   -1.821965   -0.268170
H       -3.385133    1.760604    1.161699
H       -5.281451    0.163969    1.064300
H       -4.937665   -2.127328    0.156451
H       -2.671463   -2.816376   -0.661029
F       -0.578399   -1.316053   -0.660845
S       -0.605200    1.556006    0.361945
C       -0.846461    2.525483   -1.187945
H       -1.802656    3.048773   -1.128726
H       -0.033524    3.254670   -1.226465
H       -0.815969    1.879398   -2.066255
Pd       1.249877   -0.028810   -0.142028
C        2.864982   -1.280418   -0.504024
C        3.620765   -0.139207   -0.009083
H        2.859207   -1.487291   -1.574433
H        2.754466   -2.153402    0.140679
H        2.761008    0.758652    0.204251
H        4.174956    0.393333   -0.787991
C        4.356578   -0.243058    1.326504
H        3.751096   -0.755895    2.078937
H        5.277346   -0.815859    1.173324
H        4.631072    0.743071    1.709350

29
Pd-B-t_073, G=-1069.430670 a.u.
C        4.771887    0.126719    0.202430
C        4.247837   -1.129882    0.293010
C        2.895693   -1.528504    0.060405
C        4.070199    1.318650   -0.155251
C        1.778941   -0.769080   -0.123933
C        2.731518    1.546345   -0.290606
C        1.573645    0.680269   -0.088441
H        5.840305    0.234301    0.367976
H        4.928852   -1.943538    0.525918
H        2.737892   -2.603711    0.047801
H        4.703068    2.184303   -0.337277
H        2.470899    2.556501   -0.585854
N        0.364565    1.170589    0.048788
C        0.178765    2.624220    0.110004
H        0.327224    3.089131   -0.874140
H       -0.842343    2.834399    0.426583
H        0.861269    3.095581    0.827300
Cl       0.304749   -1.750660   -0.406427
Pd      -1.399199   -0.093839    0.115772
C       -3.163307   -1.149553    0.240892
C       -3.743571    0.181030    0.477563
H       -3.092552   -1.837137    1.083907
H       -3.372315   -1.629819   -0.716078
H       -2.808375    0.965993    0.482657
H       -4.080438    0.326122    1.508637
C       -4.704439    0.755707   -0.566451
H       -4.318042    0.619584   -1.580744
H       -5.664452    0.234841   -0.491056
H       -4.883519    1.821592   -0.401132

29
Pd-B-t_074, G=-709.068000 a.u.
C       -4.731656   -0.214019    0.177454
C       -4.116794   -1.433615    0.176863
C       -2.716842   -1.696351    0.107922
C       -4.105493    1.068120    0.108988
C       -1.678759   -0.826646    0.029127
C       -2.786648    1.422835    0.028672
C       -1.573124    0.624782   -0.014376
H       -5.816371   -0.206234    0.235847
H       -4.748224   -2.315340    0.234522
H       -2.419717   -2.741943    0.118947
H       -4.797295    1.907232    0.123279
H       -2.611393    2.491015   -0.009790
N       -0.371320    1.155330   -0.091967
C       -0.224970    2.612536   -0.139939
H       -0.628566    3.091425    0.761820
H        0.834241    2.857821   -0.204441
H       -0.725099    3.042483   -1.017620
F       -0.450146   -1.464814   -0.021212
Pd       1.373822   -0.122049   -0.151496
C        3.062545   -1.310220   -0.218110
C        3.740441   -0.020429   -0.245327
H        3.010480   -1.893194   -1.138091
H        3.109922   -1.899479    0.698825
H        2.818925    0.837024   -0.260246
H        4.174865    0.230921   -1.217372
C        4.595711    0.405850    0.947492
H        4.108075    0.163076    1.895751
H        5.550080   -0.129521    0.902716
H        4.808345    1.477947    0.926771

37
Pd-B-t_075, G=-743.745925 a.u.
C        3.657072   -1.059680   -1.270281
C        2.403829   -1.430182   -0.679427
C        1.487723   -0.677906   -0.003636
C        4.385731    0.074446   -1.064824
C        1.545218    0.782418    0.205977
C        4.032051    1.170701   -0.216041
C        2.825262    1.465627    0.343463
H        4.103192   -1.824567   -1.900555
H        2.161641   -2.476747   -0.822948
H        5.358476    0.135794   -1.545194
H        4.830837    1.881628   -0.016278
C        0.365023    2.848982    0.573212
H        0.996807    3.389711   -0.141931
H       -0.662638    3.194518    0.458494
H        0.693742    3.105968    1.589676
H        2.786701    2.372968    0.938880
C       -0.042207   -2.652955    0.026035
H       -0.120923   -2.619648   -1.061545
H        0.715287   -3.387985    0.325770
H       -1.000333   -2.959577    0.445156
C        0.398781   -1.381037    2.046686
H        0.587034   -0.389790    2.458015
H       -0.535207   -1.767410    2.457730
H        1.223830   -2.054028    2.311104
N        0.404050    1.404820    0.349394
N        0.273466   -1.298716    0.550689
Pd      -1.314769    0.124828    0.152773
C       -3.036881   -0.956518   -0.114811
C       -3.637341    0.382661   -0.308711
H       -3.302078   -1.493923    0.796933
H       -2.974118   -1.598121   -0.995372
H       -2.757943    1.197341   -0.152170
H       -4.294031    0.680115    0.514754
C       -4.213147    0.721852   -1.686565
H       -3.519278    0.442479   -2.485178
H       -5.145589    0.167029   -1.832346
H       -4.435354    1.788969   -1.777626

27
Pd-B-t_076, G=-645.783269 a.u.
C       -4.097079   -1.100654    0.196299
C       -2.886561   -1.713454    0.137311
C       -1.691136   -0.911031    0.044035
C       -1.824273    0.602259    0.015051
C       -3.163070    1.170370    0.082835
C       -4.235676    0.347879    0.168881
H       -5.001216   -1.698572    0.266408
H       -2.770809   -2.791552    0.156724
H       -3.299460    2.244344    0.064447
H       -5.235734    0.766995    0.219642
O       -0.557655   -1.434227   -0.012969
N       -0.694406    1.235056   -0.069584
C       -0.591177    2.684618   -0.112567
H        0.043625    3.001776    0.722429
H       -0.069929    2.957438   -1.037110
H       -1.543783    3.215207   -0.064473
Pd       1.074231   -0.084326   -0.150677
C        2.709653   -1.300150   -0.233847
C        3.446760   -0.026071   -0.274026
H        2.645298   -1.891300   -1.147625
H        2.762947   -1.893324    0.680119
H        2.603589    0.860382   -0.279942
H        3.899139    0.179043   -1.249069
C        4.351099    0.332420    0.907707
H        3.852979    0.141594    1.862739
H        5.254648   -0.283967    0.862384
H        4.654923    1.382236    0.875222

29
Pd-B-t_077, G=-684.690031 a.u.
C       -3.930709   -1.528988    0.165024
C       -2.552657   -1.740626    0.092137
C       -1.466760   -0.847012    0.014651
C       -4.644209   -0.338531    0.182834
C       -1.547667    0.637637   -0.007639
C       -4.095452    0.950464    0.128766
C       -2.776862    1.366047    0.047851
H       -4.525390   -2.439998    0.214874
H       -2.223708   -2.776917    0.092699
H       -5.727100   -0.408416    0.244322
H       -4.819962    1.763688    0.154275
O       -0.291390   -1.385031   -0.042079
N       -0.364561    1.239005   -0.084768
H       -2.657889    2.443679    0.021661
C       -0.284691    2.688729   -0.116382
H       -0.809979    3.116718   -0.984593
H       -0.709231    3.149890    0.789192
H        0.764187    2.984517   -0.181614
Pd       1.289031   -0.093566   -0.152687
C        2.915492   -1.327332   -0.220932
C        3.655757   -0.041543   -0.254021
H        2.914207   -1.927165   -1.131158
H        3.007513   -1.924017    0.687891
H        2.850759    0.853713   -0.263337
H        4.144448    0.149754   -1.215055
C        4.560908    0.287585    0.936551
H        4.039247    0.108447    1.881829
H        5.449522   -0.352572    0.910415
H        4.892102    1.331376    0.919156

33
Pd-B-t_078, G=-724.329356 a.u.
C       -4.010005   -1.166334    0.648711
C       -2.657235   -1.501418    0.347775
C       -1.602204   -0.710979   -0.019442
C       -4.643267    0.035388    0.500744
C       -1.539684    0.756805   -0.119363
C       -4.062346    1.238972    0.010874
C       -2.754945    1.536944   -0.257734
H       -4.609983   -1.999221    1.005349
H       -2.443061   -2.558796    0.451620
H       -5.701425    0.074943    0.742910
H       -4.762950    2.053057   -0.161284
O       -0.378730   -1.295978   -0.304440
N       -0.350272    1.315175   -0.151581
H       -2.585881    2.543195   -0.623839
C       -0.224529    2.770764   -0.234393
H        0.818388    3.042847   -0.073189
H       -0.520660    3.145752   -1.223700
H       -0.831885    3.277149    0.525968
C       -0.269341   -2.729388   -0.464850
H       -1.028140   -3.079820   -1.168890
H        0.724838   -2.900161   -0.872024
H       -0.370528   -3.230732    0.501673
Pd       1.360505    0.029156   -0.163839
C        3.082906   -1.109297   -0.162421
C        3.714653    0.206578   -0.045470
H        3.165090   -1.631123   -1.116606
H        3.104458   -1.759342    0.713474
H        2.790125    1.040078   -0.083773
H        4.232549    0.527144   -0.954252
C        4.457800    0.562604    1.242664
H        3.892445    0.253565    2.126498
H        5.421070    0.041827    1.249600
H        4.653265    1.636242    1.311051

37
Pd-B-t_079, G=-1030.400168 a.u.
C       -3.994501    0.771072   -1.149105
C       -2.710662    1.219949   -0.693131
C       -1.682319    0.537615   -0.104414
C       -4.608488   -0.412899   -0.865644
C       -1.609200   -0.909350    0.167532
C       -4.094976   -1.472202   -0.048375
C       -2.828769   -1.678146    0.408750
H       -4.556458    1.495673   -1.732742
H       -2.541637    2.278725   -0.874905
H       -5.617851   -0.553134   -1.243691
H       -4.822341   -2.232341    0.228572
C       -0.297548   -2.888248    0.567985
H       -0.928173   -3.492471   -0.095261
H        0.740369   -3.187715    0.417379
H       -0.564131   -3.119324    1.608621
H       -2.689376   -2.566064    1.017469
C       -0.020689    2.955643   -0.688392
H       -0.014070    2.691230   -1.749187
H       -0.839082    3.653833   -0.484727
H        0.923633    3.455763   -0.452113
C       -0.392982    2.049987    2.057874
H       -0.544027    1.201967    2.730945
H        0.495035    2.598636    2.386275
H       -1.265010    2.710794    2.103703
N       -0.422165   -1.456188    0.287447
P       -0.125235    1.438129    0.340298
Pd       1.376683   -0.225953    0.136429
C        3.162758    0.749347   -0.043089
C        3.809331   -0.607113   -0.167899
H        3.411595    1.315120    0.855920
H        3.204201    1.370210   -0.940282
H        2.996383   -1.424862   -0.071949
H        4.440634   -0.830796    0.698862
C        4.525395   -0.893823   -1.493978
H        3.867148   -0.700496   -2.347433
H        5.403379   -0.246913   -1.588155
H        4.861959   -1.933599   -1.548311

27
Pd-B-t_080, G=-968.763158 a.u.
C       -1.867527   -0.813941    0.059250
C       -1.832346    0.684220    0.009010
C       -3.108195    1.389098    0.059906
C       -4.272880    0.700937    0.149873
C       -4.288185   -0.741296    0.197765
C       -3.132360   -1.468784    0.154167
H       -3.124831    2.470229    0.025310
H       -5.217126    1.234954    0.187078
H       -5.243557   -1.252416    0.269893
H       -3.152963   -2.552931    0.190368
N       -0.658057    1.246299   -0.076771
C       -0.461073    2.685377   -0.135204
H       -1.370874    3.285764   -0.094723
H        0.193795    2.969180    0.697186
H        0.078722    2.913314   -1.062147
S       -0.462465   -1.736704    0.006404
Pd       1.123678   -0.039407   -0.145924
C        2.844593   -1.131275   -0.224467
C        3.551059    0.182822   -0.277722
H        2.847548   -1.740006   -1.129403
H        2.963323   -1.718426    0.687808
H        2.735309    1.032385   -0.284746
H        4.019561    0.356674   -1.252064
C        4.474695    0.524240    0.897699
H        3.969336    0.373679    1.856768
H        5.354290   -0.126388    0.869447
H        4.817448    1.561482    0.844976

29
Pd-B-t_081, G=-1007.677926 a.u.
C       -4.793634    0.003674    0.176312
C       -4.202235   -1.241260    0.181090
C       -2.835380   -1.575231    0.118170
C       -4.115860    1.237520    0.104546
C       -1.677962   -0.805248    0.034154
C       -2.769072    1.512884    0.025297
C       -1.597374    0.671327   -0.012256
H       -5.878427    0.044556    0.232633
H       -4.873559   -2.095898    0.241502
H       -2.642112   -2.645972    0.138718
H       -4.756335    2.118324    0.112843
H       -2.549415    2.572979   -0.017120
N       -0.386113    1.202752   -0.091466
C       -0.224644    2.650315   -0.142585
H       -0.621329    3.147188    0.755598
H        0.839808    2.883250   -0.206920
H       -0.716986    3.095095   -1.020468
S       -0.193787   -1.731954   -0.019661
Pd       1.346818   -0.046224   -0.146354
C        3.085763   -1.111059   -0.206167
C        3.802123    0.213807   -0.256689
H        3.159075   -1.726906   -1.103755
H        3.248389   -1.694814    0.702399
H        3.013968    1.062497   -0.262602
H        4.301716    0.373801   -1.219199
C        4.731278    0.525441    0.922461
H        4.208227    0.387769    1.874745
H        5.592976   -0.151049    0.909647
H        5.105759    1.554471    0.883090

33
Pd-B-t_082, G=-1047.327346 a.u.
C       -4.664198    0.243200   -0.597317
C       -4.079028   -0.944106   -0.925201
C       -2.758967   -1.386842   -0.586343
C       -4.078286    1.311269    0.157417
C       -1.694694   -0.690131   -0.086611
C       -2.776651    1.523019    0.499237
C       -1.578164    0.753763    0.169688
H       -5.703471    0.381320   -0.883778
H       -4.688210   -1.673841   -1.451629
H       -2.578168   -2.442097   -0.779434
H       -4.777435    2.076771    0.486923
H       -2.586103    2.420289    1.079743
N       -0.385923    1.294912    0.184128
C       -0.235717    2.730122    0.435681
H       -0.422397    2.974231    1.490612
H        0.788706    3.022185    0.204036
H       -0.913045    3.328838   -0.185080
S       -0.194976   -1.685196    0.171434
C       -0.224274   -1.895760    2.002743
H        0.693659   -2.423567    2.270603
H       -0.259499   -0.928255    2.504537
H       -1.091469   -2.505296    2.265426
Pd       1.353709    0.036076   -0.181346
C        3.078849   -0.978529   -0.617141
C        3.678838    0.377315   -0.756076
H        2.946997   -1.563465   -1.527529
H        3.414653   -1.576230    0.232114
H        2.821306    1.174402   -0.567949
H        3.931543    0.615341   -1.794374
C        4.789889    0.758966    0.228628
H        4.496642    0.541745    1.260525
H        5.691561    0.181738    0.000903
H        5.039612    1.821441    0.156206

27
Pd-B-t_083, G=-1030.963131 a.u.
C        1.985054   -0.733272   -0.068416
C        1.757079    0.666976    0.004350
C        2.967446    1.428662   -0.038491
C        4.218388    0.832681   -0.140681
C        4.369981   -0.556054   -0.208223
C        3.220243   -1.348396   -0.170426
H        2.902151    2.509281    0.010784
H        5.098533    1.471153   -0.168286
H        5.349655   -1.015606   -0.287918
H        3.283625   -2.431464   -0.219469
N        0.511688    1.193660    0.103315
C        0.406423    2.638788    0.173074
H        0.815535    3.139637   -0.721454
H       -0.646282    2.922404    0.252875
H        0.928506    3.062165    1.048520
Cl       0.533564   -1.807820   -0.022153
Pd      -1.147797   -0.089525    0.147356
C       -2.934358   -1.133616    0.206615
C       -3.502212    0.228974    0.265941
H       -2.993504   -1.741918    1.109259
H       -3.096711   -1.696230   -0.713916
H       -2.577955    1.013165    0.283927
H       -3.948776    0.469162    1.236096
C       -4.359082    0.700996   -0.912135
H       -3.872662    0.470632   -1.864861
H       -5.327379    0.189191   -0.888593
H       -4.542254    1.779461   -0.871569

35
Pd-B-t_084, G=-705.279013 a.u.
C        3.086128   -1.175267    0.078983
C        1.825677   -0.588095    0.032732
C        1.659969    0.826624    0.058482
C        2.855588    1.597782    0.120122
C        4.107005    0.993077    0.163595
C        4.244462   -0.397161    0.145579
H        3.172921   -2.259470    0.060625
H        2.790369    2.679486    0.134024
H        4.992399    1.623589    0.211283
H        5.223030   -0.865894    0.179152
C        0.270325    2.809178    0.032754
H       -0.786901    3.075725    0.021434
H        0.719097    3.266836    0.931154
H        0.744587    3.280322   -0.846078
C        0.594484   -2.250740   -1.265602
H       -0.355300   -2.792140   -1.325403
H        0.696082   -1.605493   -2.140332
H        1.414798   -2.982673   -1.266210
N        0.410245    1.369578    0.030744
N        0.606971   -1.412872   -0.043027
C        0.456068   -2.261686    1.162961
H       -0.491182   -2.808053    1.107678
H        1.275998   -2.988698    1.252270
H        0.451464   -1.623430    2.048570
Pd      -1.094175    0.042495   -0.137952
C       -2.761310    1.191001   -0.245294
C       -3.516962   -0.106892   -0.318827
H       -2.780664    1.808993   -1.144687
H       -2.924028    1.777906    0.661835
H       -2.745261   -0.983264   -0.300531
H       -3.987256   -0.260655   -1.296555
C       -4.486863   -0.402413    0.830564
H       -3.992832   -0.268486    1.798586
H       -5.337285    0.286814    0.786417
H       -4.875898   -1.425577    0.782244

29
Pd-B-t_085, G=-684.690031 a.u.
C       -3.930709   -1.528988    0.165024
C       -2.552656   -1.740626    0.092141
C       -1.466760   -0.847012    0.014653
C       -4.644209   -0.338531    0.182830
C       -1.547667    0.637637   -0.007637
C       -4.095452    0.950464    0.128760
C       -2.776863    1.366047    0.047849
H       -4.525390   -2.439998    0.214875
H       -2.223708   -2.776916    0.092705
H       -5.727100   -0.408416    0.244315
H       -4.819963    1.763687    0.154267
O       -0.291390   -1.385031   -0.042078
N       -0.364561    1.239005   -0.084764
C       -0.284690    2.688729   -0.116378
H       -0.709236    3.149890    0.789193
H        0.764188    2.984517   -0.181604
H       -0.809974    3.116718   -0.984593
H       -2.657890    2.443679    0.021658
Pd       1.289031   -0.093566   -0.152686
C        2.915492   -1.327333   -0.220934
C        3.655757   -0.041544   -0.254024
H        2.914205   -1.927166   -1.131159
H        3.007513   -1.924017    0.687890
H        2.850758    0.853712   -0.263338
H        4.144446    0.149754   -1.215058
C        4.560910    0.287585    0.936546
H        4.039251    0.108446    1.881825
H        5.449524   -0.352572    0.910408
H        4.892103    1.331376    0.919150

31
Pd-B-t_086, G=-685.848271 a.u.
C       -3.022362   -1.328575    0.155452
C       -1.818473   -0.654956    0.054513
C       -1.712307    0.766108    0.000371
C       -2.947822    1.462702    0.060574
C       -4.165769    0.789467    0.162653
C       -4.222147   -0.600885    0.210858
H       -3.052130   -2.412192    0.193256
H       -2.942066    2.546213    0.024909
H       -5.084695    1.369942    0.204754
H       -5.169405   -1.124839    0.290372
C       -0.414289    2.783871   -0.152900
H        0.630149    3.097061   -0.236968
H       -0.956320    3.205996   -1.017890
H       -0.831704    3.262407    0.751135
C       -0.560015   -2.750447    0.018424
H        0.485156   -3.048839   -0.046505
H       -0.997554   -3.121301    0.952249
H       -1.117496   -3.150011   -0.836272
N       -0.482038    1.340273   -0.103009
O       -0.574482   -1.324770   -0.003661
Pd       1.104823    0.000318   -0.151466
C        2.825925   -1.163667   -0.215758
C        3.446210    0.169162   -0.262057
H        2.863291   -1.764781   -1.124804
H        2.964099   -1.738974    0.701309
H        2.541425    1.011699   -0.275975
H        3.895691    0.412174   -1.229751
C        4.310508    0.612034    0.920391
H        3.820420    0.377169    1.869970
H        5.269726    0.083410    0.887851
H        4.512923    1.687603    0.895009

35
Pd-B-t_087, G=-991.917329 a.u.
C        3.273914    0.816946   -0.130231
C        1.947350    0.379357   -0.048584
C        1.620712   -1.017049   -0.043624
C        2.729282   -1.915190   -0.128135
C        4.034481   -1.450311   -0.208284
C        4.333921   -0.081642   -0.210830
H        3.481532    1.886291   -0.130675
H        2.556699   -2.984338   -0.130684
H        4.842396   -2.176809   -0.270796
H        5.359729    0.268099   -0.273954
C        0.093795   -2.876439    0.040936
H       -0.972961   -3.079437    0.117063
H        0.460091   -3.360124   -0.880893
H        0.589063   -3.376531    0.890809
C        0.865723    2.625795    1.498211
H        0.075901    3.381347    1.570363
H        0.865128    2.031887    2.416573
H        1.833290    3.131337    1.405427
N        0.326772   -1.443351    0.038044
C        0.683892    2.669289   -1.377713
H       -0.106915    3.425532   -1.326752
H        1.656518    3.173411   -1.392345
H        0.566293    2.103644   -2.306319
P        0.542195    1.508098    0.057743
Pd      -1.215267   -0.085021    0.148791
C       -2.883790   -1.319470    0.236927
C       -3.609252   -0.023552    0.273390
H       -2.886073   -1.915012    1.149506
H       -2.993627   -1.913409   -0.671342
H       -2.809244    0.868014    0.267069
H       -4.089375    0.168785    1.238933
C       -4.530929    0.299202   -0.907149
H       -4.018593    0.120517   -1.857981
H       -5.417003   -0.344013   -0.872008
H       -4.865483    1.342174   -0.888306

29
Pd-B-t_088, G=-1007.677923 a.u.
C       -4.115645    1.237616    0.105095
C       -4.793494    0.003804    0.176564
C       -4.202177   -1.241169    0.181052
C       -2.768846    1.512928    0.025716
C       -2.835339   -1.575181    0.118088
C       -1.597214    0.671307   -0.012334
C       -1.677877   -0.805238    0.034179
H       -4.756061    2.118460    0.113767
H       -5.878282    0.044753    0.232952
H       -4.873542   -2.095783    0.241297
H       -2.549154    2.573030   -0.016347
H       -2.642107   -2.645930    0.138516
S       -0.193734   -1.732058   -0.019401
N       -0.385936    1.202695   -0.091962
C       -0.224491    2.650249   -0.143305
H       -0.620553    3.147191    0.755119
H        0.839918    2.883171   -0.208391
H       -0.717434    3.094976   -1.020875
Pd       1.346901   -0.046324   -0.146680
C        3.085906   -1.111071   -0.206506
C        3.802103    0.213924   -0.256369
H        3.159319   -1.726452   -1.104405
H        3.248472   -1.695190    0.701824
H        3.013838    1.062512   -0.263548
H        4.302947    0.373876   -1.218246
C        4.729665    0.525810    0.923967
H        4.205462    0.387912    1.875582
H        5.591609   -0.150383    0.912186
H        5.103854    1.554965    0.885125

31
Pd-B-t_089, G=-1008.855969 a.u.
C       -1.928739   -0.593523   -0.163064
C       -1.752713    0.811585    0.049121
C       -2.970428    1.552792    0.170565
C       -4.211433    0.941688    0.063140
C       -4.343585   -0.434642   -0.170641
C       -3.181855   -1.194134   -0.288857
H       -2.922670    2.621913    0.343284
H       -5.104581    1.556305    0.156516
H       -5.320726   -0.897206   -0.265810
H       -3.242502   -2.263532   -0.480847
N       -0.512762    1.348677    0.115567
C       -0.404560    2.777581    0.333190
H       -0.863370    3.101333    1.283717
H        0.651618    3.059829    0.370735
H       -0.875592    3.369717   -0.470921
S       -0.463655   -1.617632   -0.297057
C       -0.368469   -2.368830    1.385182
H       -1.222996   -3.038727    1.508309
H        0.561770   -2.939385    1.444822
H       -0.386400   -1.588318    2.146509
Pd       1.133952    0.075772   -0.209793
C        2.890938   -0.953081   -0.525049
C        3.533163    0.393681   -0.407694
H        2.921180   -1.419736   -1.510288
H        3.123652   -1.658244    0.276532
H        2.691912    1.198514   -0.238765
H        3.953537    0.740491   -1.358001
C        4.506518    0.597732    0.758888
H        4.056213    0.272671    1.702547
H        5.414089    0.006806    0.593998
H        4.797842    1.648337    0.863368

31
Pd-B-t_090, G=-1070.643659 a.u.
C        1.943030   -0.857995   -0.072465
C        1.855553    0.535991   -0.020178
C        3.064668    1.245914   -0.074465
C        4.289266    0.590196   -0.176177
C        4.336461   -0.803499   -0.226154
C        3.153750   -1.538178   -0.173863
H        3.048575    2.330333   -0.036126
H        5.205373    1.170546   -0.215993
H        5.286036   -1.322690   -0.305355
H        3.167791   -2.622199   -0.211080
N        0.575984    1.248412    0.088604
C        0.381793    2.146808   -1.089843
H       -0.588341    2.641058   -1.000077
H        1.161433    2.915815   -1.146566
H        0.401517    1.551677   -2.004991
C        0.534395    2.042793    1.354162
H       -0.435484    2.540347    1.426971
H        0.661538    1.371879    2.206091
H        1.321852    2.805542    1.379036
Cl       0.475224   -1.875691   -0.010256
Pd      -1.212053   -0.145223    0.144487
C       -2.962715   -1.216640    0.219208
C       -3.589530    0.116813    0.261843
H       -2.959786   -1.812457    1.132297
H       -3.072854   -1.798706   -0.696891
H       -2.679882    0.921865    0.267049
H       -4.025772    0.352096    1.237663
C       -4.466388    0.545644   -0.917922
H       -3.985207    0.322091   -1.874629
H       -5.413741   -0.001154   -0.874032
H       -4.691002    1.615026   -0.880500

31
Pd-B-t_091, G=-710.276745 a.u.
C        1.799977   -0.967554   -0.056592
C        1.844955    0.423572   -0.027534
C        3.115934    1.011569   -0.097249
C        4.263751    0.225351   -0.190801
C        4.166941   -1.168162   -0.216608
C        2.915654   -1.780949   -0.148519
H        3.210539    2.092634   -0.078240
H        5.236127    0.704021   -0.243527
H        5.059851   -1.780302   -0.289352
H        2.796936   -2.858948   -0.165481
N        0.615071    1.216818    0.072221
C        0.466810    2.103361   -1.120576
H       -0.475131    2.650553   -1.038139
H        1.288649    2.826415   -1.188638
H        0.453681    1.493568   -2.026142
C        0.622419    2.035977    1.321299
H       -0.320582    2.583259    1.389752
H        0.722382    1.377277    2.186268
H        1.448965    2.756895    1.323716
F        0.563618   -1.601229    0.010356
Pd      -1.157574   -0.183338    0.149188
C       -2.830785   -1.380132    0.234882
C       -3.527156   -0.096089    0.267573
H       -2.763187   -1.961911    1.154689
H       -2.881614   -1.971962   -0.680287
H       -2.623544    0.769687    0.269034
H       -3.957058    0.146336    1.244005
C       -4.406535    0.309028   -0.915559
H       -3.926044    0.075650   -1.869908
H       -5.347628   -0.247998   -0.858365
H       -4.643773    1.375875   -0.892671

33
Pd-B-t_092, G=-724.348387 a.u.
C       -3.886172   -1.677974    0.109674
C       -2.553642   -1.807903    0.401086
C       -1.461777   -0.873626    0.284528
C       -4.590899   -0.550995   -0.389536
C       -1.623108    0.557672    0.024227
C       -4.087272    0.704976   -0.616455
C       -2.772124    1.193389   -0.384434
H       -4.484195   -2.574136    0.257282
H       -2.210551   -2.785054    0.731304
H       -5.645855   -0.702958   -0.601011
H       -4.787203    1.449028   -0.987444
O       -0.299435   -1.363021    0.451268
N       -0.398766    1.324615    0.233312
C       -0.279082    1.673774    1.684542
H       -0.318151    0.765575    2.288829
H        0.679806    2.169429    1.850820
H       -1.092185    2.347578    1.986407
H       -2.677021    2.258930   -0.566818
C       -0.262363    2.547488   -0.593190
H        0.750270    2.932593   -0.458222
H       -0.410517    2.298560   -1.646050
H       -0.963357    3.339660   -0.297728
Pd       1.317557   -0.165060   -0.103876
C        2.840590   -1.490075   -0.339999
C        3.616316   -0.279887   -0.683303
H        2.583838   -2.181189   -1.142793
H        3.057778   -1.977723    0.611262
H        2.844937    0.655244   -0.640900
H        3.882468   -0.229032   -1.743529
C        4.760211    0.132869    0.246761
H        4.452313    0.094561    1.295947
H        5.598432   -0.557934    0.110759
H        5.114337    1.143239    0.023433

31
Pd-B-t_093, G=-685.885504 a.u.
C       -4.019212   -1.307837    0.210047
C       -2.738875   -1.838570    0.128717
C       -1.602333   -0.997829    0.038899
C       -1.826966    0.400590    0.035565
C       -3.121007    0.922526    0.117631
C       -4.225882    0.078080    0.205559
H       -4.870752   -1.981117    0.278131
H       -2.570668   -2.911481    0.131635
H       -3.270410    2.000053    0.112904
H       -5.228066    0.491251    0.269303
O       -0.396448   -1.536545   -0.037777
N       -0.645445    1.274889   -0.059257
C       -0.678940    2.097610   -1.291499
H       -1.532193    2.791207   -1.293767
H        0.245525    2.679330   -1.364382
H       -0.758028    1.438541   -2.158294
C       -0.516832    2.143943    1.134169
H       -1.363498    2.839818    1.223718
H       -0.478450    1.518699    2.028365
H        0.407637    2.725625    1.061028
Pd       1.081679   -0.162712   -0.149928
C        2.707700   -1.365717   -0.240135
C        3.476854   -0.084781   -0.279599
H        2.697504   -1.966760   -1.149701
H        2.810212   -1.967669    0.664355
H        2.701970    0.809696   -0.271719
H        3.963524    0.086340   -1.246002
C        4.414380    0.202113    0.897616
H        3.899452    0.046099    1.850996
H        5.272749   -0.477374    0.860412
H        4.792619    1.229863    0.874888

35
Pd-B-t_094, G=-725.540526 a.u.
C        2.958582    1.519472    0.160403
C        1.774217    0.788418    0.057865
C        1.797819   -0.615376    0.024952
C        3.033764   -1.264541    0.095787
C        4.222327   -0.543564    0.198252
C        4.180133    0.848304    0.230418
H        2.945539    2.601652    0.187039
H        3.071112   -2.349044    0.070485
H        5.170501   -1.068080    0.252158
H        5.096348    1.424616    0.310207
C        0.367550   -2.271444    1.098588
H       -0.590425   -2.789539    1.009744
H        1.166267   -3.020282    1.163262
H        0.370895   -1.669564    2.009504
C        0.465974    2.852734   -0.001254
H       -0.588652    3.107543   -0.076656
H        0.877670    3.234662    0.936828
H        1.011563    3.257752   -0.857765
N        0.546910   -1.379415   -0.084167
C        0.529872   -2.184146   -1.341024
H        1.335951   -2.927848   -1.352696
H       -0.427976   -2.704602   -1.416523
H        0.648731   -1.518621   -2.198340
O        0.527387    1.409939   -0.015700
Pd      -1.157589    0.066481   -0.147597
C       -2.844466    1.238388   -0.224142
C       -3.521712   -0.064548   -0.260146
H       -2.823730    1.828072   -1.141299
H       -2.934256    1.826576    0.690621
H       -2.628240   -0.917163   -0.264481
H       -3.960980   -0.299731   -1.234183
C       -4.403011   -0.471205    0.922275
H       -3.917354   -0.247841    1.876644
H       -5.340982    0.091524    0.873499
H       -4.646645   -1.536779    0.894362

39
Pd-B-t_095, G=-1031.601431 a.u.
C        1.744398   -0.878505   -0.059096
C        1.921449    0.514951   -0.044334
C        3.223405    1.039005   -0.113629
C        4.332849    0.203526   -0.196017
C        4.148115   -1.180050   -0.210450
C        2.864109   -1.716500   -0.142769
H        3.370442    2.115548   -0.102871
H        5.331541    0.625566   -0.248562
H        5.002906   -1.846305   -0.274602
H        2.748033   -2.795015   -0.156388
N        0.390939   -1.491230    0.009882
P        0.455480    1.606526    0.063885
C        0.143499   -2.303829   -1.223074
H        0.884695   -3.104663   -1.324700
H       -0.850172   -2.748704   -1.160780
H        0.198146   -1.654016   -2.098072
C        0.294189   -2.366546    1.220685
H       -0.700876   -2.810929    1.257931
H        1.039306   -3.169433    1.189747
H        0.457453   -1.762289    2.114573
C        0.585485    2.750112   -1.378082
H       -0.236771    3.471671   -1.337483
H        1.533843    3.297103   -1.376574
H        0.502138    2.183021   -2.309315
C        0.761334    2.701306    1.516946
H        1.702802    3.251360    1.418697
H       -0.059384    3.420841    1.601133
H        0.791367    2.102858    2.431665
Pd      -1.254928   -0.028497    0.147362
C       -2.960496   -1.261100    0.250592
C       -3.624826    0.044598    0.284617
H       -2.937479   -1.842990    1.171062
H       -3.067890   -1.853592   -0.658049
H       -2.743434    0.922274    0.274276
H       -4.055623    0.287914    1.260568
C       -4.517149    0.444874   -0.892506
H       -4.038217    0.214493   -1.848906
H       -5.455706   -0.115903   -0.834960
H       -4.757347    1.511696   -0.871807

33
Pd-B-t_096, G=-1047.325486 a.u.
C        4.153961   -1.441375   -0.179233
C        2.809418   -1.723100   -0.114023
C        1.645083   -0.884908   -0.034703
C        4.806972   -0.185389   -0.187140
C        1.689700    0.558659   -0.006600
C        4.206099    1.048723   -0.129150
C        2.823531    1.349206   -0.049677
H        4.805324   -2.310183   -0.232059
H        2.567219   -2.783083   -0.123572
H        5.892011   -0.205861   -0.244882
H        4.862558    1.914583   -0.145327
N        0.404903    1.281793    0.076979
C        0.196293    2.144039   -1.123332
H        0.235106    1.526835   -2.023242
H       -0.790832    2.605582   -1.051019
H        0.944782    2.943730   -1.199724
H        2.630060    2.417729   -0.016461
C        0.325486    2.088393    1.330472
H       -0.662195    2.551437    1.382842
H        0.455802    1.430900    2.192450
H        1.080873    2.884513    1.364167
S        0.178307   -1.775579    0.024416
Pd      -1.403957   -0.116044    0.143388
C       -3.102638   -1.231347    0.216360
C       -3.841629    0.071187    0.255379
H       -3.116788   -1.835698    1.123703
H       -3.216429   -1.826498   -0.691103
H       -3.053113    0.935859    0.254953
H       -4.325173    0.236926    1.223891
C       -4.773972    0.368991   -0.924858
H       -4.259986    0.225602   -1.880704
H       -5.631347   -0.310760   -0.894818
H       -5.152900    1.394619   -0.885412

31
Pd-B-t_097, G=-1008.883412 a.u.
C        1.834762   -0.914171   -0.060610
C        1.889208    0.492034   -0.031105
C        3.123324    1.151473   -0.094549
C        4.315876    0.439016   -0.187895
C        4.271829   -0.958183   -0.218076
C        3.051807   -1.620174   -0.155412
H        3.156307    2.237573   -0.070768
H        5.263954    0.966611   -0.236201
H        5.191482   -1.533085   -0.290660
H        3.019809   -2.705873   -0.178896
N        0.645564    1.277602    0.068045
C        0.477346    2.152070   -1.119030
H       -0.477932    2.680537   -1.043797
H        1.282474    2.896416   -1.199376
H        0.474001    1.533317   -2.018444
C        0.630623    2.085982    1.312484
H       -0.324830    2.614251    1.386802
H        0.738153    1.419234    2.170202
H        1.442196    2.827446    1.330931
S        0.327810   -1.847220    0.015234
Pd      -1.150483   -0.094612    0.145735
C       -2.867302   -1.168971    0.226637
C       -3.642930    0.129033    0.277713
H       -2.912731   -1.784248    1.126490
H       -3.018100   -1.764071   -0.676629
H       -2.900258    1.004999    0.272448
H       -4.145843    0.261526    1.243038
C       -4.600400    0.379218   -0.893831
H       -4.079142    0.270236   -1.851053
H       -5.419495   -0.348015   -0.872385
H       -5.036602    1.383661   -0.853543

35
Pd-B-t_098, G=-1048.541705 a.u.
C        1.891288    0.702496   -0.165605
C        1.843281   -0.684737    0.042748
C        3.052769   -1.377957    0.182698
C        4.274932   -0.712141    0.112165
C        4.312095    0.665122   -0.111584
C        3.120107    1.369137   -0.258816
H        3.045693   -2.450890    0.345755
H        5.197500   -1.273409    0.222534
H        5.261098    1.186960   -0.181712
H        3.139327    2.437377   -0.454324
N        0.565014   -1.409317    0.102145
C        0.393776   -2.065882    1.430748
H       -0.580466   -2.559977    1.458470
H        1.171603   -2.816727    1.617005
H        0.435787   -1.309375    2.216942
C        0.493673   -2.429349   -0.986003
H       -0.482315   -2.919509   -0.946420
H        0.610439   -1.935461   -1.952649
H        1.272620   -3.194187   -0.878728
S        0.394826    1.689138   -0.376127
C        0.335712    2.616762    1.215148
H        1.203051    3.278787    1.260963
H       -0.578243    3.214599    1.195697
H        0.326621    1.935489    2.066212
Pd      -1.191215   -0.014228   -0.208140
C       -2.926107    1.025699   -0.503614
C       -3.598708   -0.299687   -0.371797
H       -2.919668    1.485920   -1.491855
H       -3.101689    1.741290    0.301760
H       -2.761285   -1.114777   -0.202678
H       -4.018333   -0.645200   -1.322163
C       -4.567035   -0.478733    0.803441
H       -4.111967   -0.156934    1.745500
H       -5.462308    0.127174    0.632289
H       -4.878555   -1.522022    0.907687

25
Pd-B-t_099, G=-1050.038351 a.u.
C        3.871497    1.688373    0.128060
C        4.738108    0.564695    0.164252
C        4.383076   -0.761869    0.140067
C        2.503143    1.739226    0.060954
C        3.082384   -1.323491    0.074058
C        1.500121    0.700367    0.005231
C        1.854364   -0.710747    0.016763
H        4.366933    2.655787    0.157701
H        5.800609    0.786095    0.217150
H        5.189788   -1.488624    0.175569
H        2.046502    2.725415    0.043734
H        3.058251   -2.410075    0.067857
O        0.299123    1.100409   -0.053442
Cl       0.483174   -1.832188   -0.055036
Pd      -1.437588   -0.067107   -0.155127
C       -2.890778    1.338867   -0.240808
C       -3.800308    0.172778   -0.259197
H       -2.754606    1.905806   -1.161921
H       -2.853411    1.943750    0.666175
H       -3.102363   -0.809068   -0.261239
H       -4.289851    0.035398   -1.228417
C       -4.740034   -0.026490    0.933540
H       -4.209053    0.090497    1.882752
H       -5.537246    0.722258    0.889340
H       -5.202872   -1.016660    0.912771

25
Pd-B-t_100, G=-689.677680 a.u.
C        3.945021    1.428981    0.164458
C        4.718959    0.238621    0.168416
C        4.268473   -1.059605    0.107248
C        2.583165    1.601975    0.100743
C        2.929044   -1.513958    0.025699
C        1.517612    0.640709    0.018122
C        1.776624   -0.782293   -0.011186
H        4.520767    2.349694    0.220660
H        5.794991    0.377170    0.226946
H        5.020076   -1.843600    0.122151
H        2.209630    2.622597    0.111950
H        2.779351   -2.590252   -0.013976
O        0.326432    1.081525   -0.029084
F        0.631371   -1.524934   -0.091993
Pd      -1.375793   -0.125387   -0.160570
C       -2.899713    1.185716   -0.217074
C       -3.753244   -0.026974   -0.264479
H       -2.796385    1.782635   -1.123769
H       -2.898134    1.772334    0.702949
H       -3.013954   -0.965501   -0.288021
H       -4.238480   -0.158260   -1.236807
C       -4.686231   -0.290122    0.921507
H       -4.161075   -0.177660    1.874547
H       -5.511188    0.428767    0.894946
H       -5.111169   -1.296225    0.874525

29
Pd-B-t_101, G=-704.939813 a.u.
C       -3.886086   -1.665343    0.145274
C       -4.678854   -0.495373    0.174460
C       -4.232549    0.805493    0.137513
C       -2.519068   -1.794668    0.075230
C       -2.907052    1.296350    0.062624
C       -1.470530   -0.819346    0.009749
C       -1.703641    0.625957    0.006168
H       -4.435421   -2.603005    0.183737
H       -5.753406   -0.643714    0.232210
H       -4.995116    1.579112    0.169433
H       -2.119786   -2.805352    0.064916
H       -2.847237    2.378612    0.048072
O       -0.520495    1.313052   -0.064181
O       -0.283056   -1.276298   -0.047458
C       -0.504203    2.756373   -0.084083
H       -1.037153    3.130542   -0.962740
H       -0.940448    3.154319    0.836478
H        0.547251    3.031245   -0.144311
Pd       1.379113   -0.042772   -0.153551
C        2.927943   -1.326073   -0.233994
C        3.755166   -0.095530   -0.257674
H        2.845748   -1.909461   -1.151426
H        2.946110   -1.931276    0.673620
H        2.993637    0.831166   -0.260905
H        4.237651    0.068608   -1.226204
C        4.682126    0.166017    0.932973
H        4.159675    0.019891    1.882986
H        5.523637   -0.532809    0.892296
H        5.084577    1.182438    0.908845

27
Pd-B-t_102, G=-932.393491 a.u.
C       -3.953042   -1.639114    0.166355
C       -2.650998   -2.037389    0.096418
C       -1.598582   -1.056227    0.027182
C       -1.987057    0.383112    0.037965
C       -3.381514    0.730219    0.113271
C       -4.329245   -0.245742    0.175093
H       -4.739165   -2.387201    0.217203
H       -2.362019   -3.082654    0.088996
H       -3.670851    1.776043    0.120458
H       -5.381293    0.014045    0.231945
O       -0.391263   -1.433507   -0.039940
C       -1.247970    3.187804   -0.024241
H       -1.804506    3.398837    0.895907
H       -0.382911    3.853415   -0.073952
H       -1.896527    3.385591   -0.885203
P       -0.658416    1.448155   -0.041958
Pd       1.219397   -0.035537   -0.151951
C        2.776724   -1.389936   -0.259727
C        3.602368   -0.175712   -0.278349
H        2.640411   -1.950220   -1.184328
H        2.758847   -1.994100    0.647725
H        2.829796    0.776739   -0.270732
H        4.067266    0.010758   -1.251557
C        4.527722    0.095578    0.910794
H        4.014478   -0.074695    1.861709
H        5.384819   -0.583088    0.855921
H        4.905305    1.121402    0.895995

33
Pd-B-t_103, G=-1010.989988 a.u.
C       -3.791527   -2.078532    0.125502
C       -2.426645   -2.123134    0.050873
C       -1.436507   -1.064388    0.002394
C       -4.660348   -0.952298    0.178895
C       -1.755189    0.360087    0.028216
C       -4.309194    0.372921    0.167263
C       -3.003129    0.936029    0.099622
H       -4.287884   -3.045891    0.147265
H       -1.963922   -3.106251    0.020248
H       -5.722263   -1.177462    0.235290
H       -5.120227    1.094877    0.215346
O       -0.234191   -1.471668   -0.066095
C       -0.433396    2.577439    1.421988
H       -0.357158    1.987144    2.339419
H        0.387844    3.301426    1.411747
H       -1.381310    3.125492    1.422295
H       -3.014506    2.024883    0.106768
C       -0.587703    2.590569   -1.478327
H        0.232058    3.312694   -1.550477
H       -0.612135    2.008070   -2.403571
H       -1.528700    3.140266   -1.371961
P       -0.255715    1.473110   -0.046794
Pd       1.448479   -0.195243   -0.153511
C        2.963855   -1.623641   -0.260804
C        3.803866   -0.428034   -0.262381
H        2.830308   -2.172791   -1.191559
H        2.933183   -2.234108    0.641275
H        3.036224    0.562008   -0.249236
H        4.275592   -0.225586   -1.228509
C        4.719248   -0.167289    0.935165
H        4.199428   -0.355069    1.879228
H        5.580411   -0.840928    0.877640
H        5.092317    0.860707    0.940540

23
Pd-B-t_104, G=-949.339206 a.u.
C       -1.726368   -0.794853    0.039580
C       -1.966767    0.706321    0.020102
C       -3.320063    1.176209    0.089256
C       -4.347947    0.284667    0.169234
C       -4.120397   -1.151422    0.187530
C       -2.871634   -1.678412    0.126105
H       -3.499578    2.246120    0.076028
H       -5.371145    0.644124    0.221206
H       -4.983637   -1.807158    0.252449
H       -2.680223   -2.745848    0.138348
O       -0.568790   -1.255229   -0.017699
S       -0.669182    1.740307   -0.078821
Pd       1.134722    0.034564   -0.154416
C        2.693717   -1.307834   -0.232296
C        3.508010   -0.088191   -0.273779
H        2.569966   -1.888537   -1.146438
H        2.686551   -1.895805    0.686272
H        2.717171    0.856555   -0.285110
H        3.967086    0.090417   -1.251034
C        4.427091    0.224534    0.909426
H        3.918974    0.060858    1.864091
H        5.297959   -0.437261    0.864039
H        4.783070    1.257393    0.875041

25
Pd-B-t_105, G=-988.275163 a.u.
C       -3.907651   -1.577796    0.149573
C       -4.709439   -0.430549    0.179510
C       -4.262954    0.884347    0.139890
C       -2.529711   -1.686385    0.076518
C       -2.957659    1.381098    0.062616
C       -1.493558   -0.707872    0.008485
C       -1.704977    0.748539    0.001275
H       -4.439563   -2.526735    0.189405
H       -5.783745   -0.585529    0.239562
H       -5.035962    1.649898    0.173056
H       -2.124150   -2.695230    0.066576
H       -2.891278    2.466664    0.045891
O       -0.304565   -1.189115   -0.049706
S       -0.310626    1.775945   -0.089527
Pd       1.355231    0.028850   -0.157713
C        2.888663   -1.349855   -0.222321
C        3.706320   -0.121616   -0.250327
H        2.822989   -1.939808   -1.135734
H        2.911384   -1.946694    0.689832
H        2.955597    0.839206   -0.265295
H        4.204257    0.045498   -1.210732
C        4.619016    0.159403    0.946352
H        4.083501    0.003759    1.887838
H        5.476111   -0.522429    0.922013
H        4.998478    1.186232    0.933021

29
Pd-B-t_106, G=-1027.926095 a.u.
C       -3.862472   -1.769356    0.383805
C       -4.704305   -0.676122    0.038721
C       -4.320032    0.594345   -0.308039
C       -2.496275   -1.839208    0.426417
C       -3.002649    1.120447   -0.401110
C       -1.474644   -0.852370    0.140849
C       -1.773048    0.537227   -0.188070
H       -4.381893   -2.688411    0.644515
H       -5.772191   -0.877493    0.056753
H       -5.112064    1.300339   -0.542526
H       -2.058300   -2.792257    0.711843
H       -2.967567    2.167031   -0.696652
O       -0.283073   -1.282138    0.211027
S       -0.345851    1.636515   -0.419168
C       -0.358285    2.568595    1.171381
H       -0.248572    1.893391    2.021039
H        0.492992    3.252142    1.125809
H       -1.281815    3.145779    1.248815
Pd       1.408053   -0.110903   -0.202449
C        2.888143   -1.521375   -0.090370
C        3.758640   -0.371608   -0.387420
H        2.711468   -2.255852   -0.875629
H        2.914804   -1.937265    0.917206
H        3.029044    0.597611   -0.534946
H        4.184120   -0.404799   -1.395020
C        4.756990    0.080111    0.681608
H        4.288080    0.125132    1.669043
H        5.581860   -0.638168    0.725791
H        5.175419    1.063091    0.448443

23
Pd-B-t_107, G=-1011.575442 a.u.
C        2.012877    0.541846    0.081125
C        1.717648   -0.835453   -0.054196
C        2.869191   -1.672232   -0.053055
C        4.152628   -1.158935    0.070795
C        4.379025    0.218806    0.201723
C        3.285517    1.083282    0.206603
H        2.696498   -2.739760   -0.154555
H        4.997794   -1.843126    0.065602
H        5.385016    0.614650    0.298155
H        3.416869    2.156761    0.305660
O        0.516101   -1.336522   -0.172113
Cl       0.601612    1.675669    0.087936
Pd      -1.111627   -0.019886   -0.157152
C       -2.910754    0.964420   -0.178314
C       -3.460635   -0.407294   -0.295127
H       -2.981776    1.609501   -1.054814
H       -3.086388    1.487548    0.763367
H       -2.531137   -1.165357   -0.345535
H       -3.906704   -0.607595   -1.274606
C       -4.313697   -0.935341    0.861997
H       -3.829110   -0.743611    1.824215
H       -5.285991   -0.430773    0.860547
H       -4.487246   -2.012245    0.773631

23
Pd-B-t_108, G=-651.201918 a.u.
C       -1.883318   -0.641480    0.081427
C       -1.725917    0.752335   -0.050184
C       -2.947105    1.472334   -0.034127
C       -4.172530    0.824087    0.101383
C       -4.255753   -0.567966    0.228004
C       -3.076065   -1.319492    0.217322
H       -2.889180    2.552541   -0.132127
H       -5.083903    1.417167    0.108449
H       -5.215543   -1.063593    0.332949
H       -3.076828   -2.401329    0.311408
O       -0.554572    1.336486   -0.176681
F       -0.686515   -1.400221    0.069547
Pd       1.037605   -0.015600   -0.157782
C        2.763398   -1.139428   -0.165003
C        3.377046    0.189192   -0.283997
H        2.773601   -1.788528   -1.040998
H        2.880641   -1.666057    0.783391
H        2.452975    1.009768   -0.345369
H        3.817729    0.384959   -1.266127
C        4.231286    0.710387    0.872883
H        3.747990    0.517223    1.835058
H        5.200451    0.199507    0.864928
H        4.411197    1.786246    0.787672

27
Pd-B-t_109, G=-666.470450 a.u.
C       -2.757208   -1.729636    0.121084
C       -1.632379   -0.886782    0.031335
C       -1.881590    0.509111    0.024604
C       -3.165879    1.035014    0.101634
C       -4.262995    0.169084    0.189610
C       -4.048570   -1.209049    0.198606
H       -2.579607   -2.800970    0.127260
H       -3.328156    2.107742    0.094447
H       -5.267093    0.577856    0.249920
H       -4.893390   -1.889945    0.266723
O       -0.410802   -1.403877   -0.042689
O       -0.723678    1.296463   -0.065707
C       -0.860738    2.711413   -0.085951
H        0.149532    3.115782   -0.162028
H       -1.452862    3.032790   -0.951041
H       -1.333286    3.070095    0.836216
Pd       1.081280   -0.049095   -0.154955
C        2.676289   -1.256168   -0.233674
C        3.487889    0.003999   -0.274214
H        2.653243   -1.861123   -1.140712
H        2.758513   -1.859007    0.672523
H        2.744759    0.910524   -0.278115
H        3.988364    0.146089   -1.238220
C        4.427345    0.257438    0.909270
H        3.897909    0.134351    1.859407
H        5.254829   -0.459790    0.885314
H        4.851222    1.266721    0.879592

31
Pd-B-t_110, G=-972.526725 a.u.
C       -3.899261   -1.785435    0.185444
C       -2.566517   -2.153666    0.097269
C       -1.539410   -1.173771    0.026574
C       -1.937662    0.194127    0.050656
C       -3.296835    0.541200    0.140489
C       -4.283998   -0.433608    0.208215
H       -4.660541   -2.560977    0.237870
H       -2.269600   -3.198141    0.079579
H       -3.582153    1.592245    0.157378
H       -5.331820   -0.156808    0.277523
O       -0.286936   -1.577917   -0.056831
C       -0.966560    2.513273   -1.462919
H       -1.956632    2.970540   -1.357540
H       -0.214091    3.306728   -1.525879
H       -0.942128    1.935523   -2.391203
C       -0.778633    2.522182    1.410629
H       -1.773778    2.980061    1.431920
H       -0.634074    1.950215    2.331513
H       -0.024067    3.315129    1.370308
P       -0.582331    1.390606   -0.041647
Pd       1.213395   -0.176767   -0.156988
C        2.805232   -1.499660   -0.260418
C        3.591364   -0.248619   -0.281971
H        2.736129   -2.078388   -1.180103
H        2.846770   -2.106357    0.643967
H        2.821943    0.689454   -0.271084
H        4.076413   -0.060837   -1.245635
C        4.516130    0.030473    0.906466
H        3.994698   -0.145066    1.852671
H        5.381839   -0.639390    0.865025
H        4.882271    1.062612    0.901904

25
Pd-B-t_111, G=-988.287567 a.u.
C        4.228986    0.984988    0.204140
C        4.765338   -0.290148    0.155276
C        4.047838   -1.494032    0.043709
C        2.885128    1.389694    0.156758
C        2.686950   -1.701831   -0.041680
C        1.695135    0.667218    0.048811
C        1.572137   -0.798552   -0.046464
H        4.943577    1.801092    0.292036
H        5.848035   -0.372378    0.208189
H        4.652446   -2.399041    0.020999
H        2.740549    2.467029    0.214465
H        2.356614   -2.734695   -0.122201
O        0.421506   -1.332273   -0.140603
S        0.221115    1.610369    0.026023
Pd      -1.326439   -0.083921   -0.158301
C       -3.074645    0.933050   -0.189724
C       -3.776114   -0.399800   -0.278318
H       -3.150258    1.573738   -1.069887
H       -3.241563    1.490412    0.734712
H       -2.979117   -1.233481   -0.315864
H       -4.279224   -0.531801   -1.243094
C       -4.695983   -0.755566    0.895630
H       -4.168801   -0.645591    1.849168
H       -5.563703   -0.086871    0.909260
H       -5.060868   -1.785876    0.823685

27
Pd-B-t_112, G=-989.467607 a.u.
C       -1.966917    0.418339   -0.195859
C       -1.629120   -0.911692    0.173209
C       -2.712835   -1.798907    0.408874
C       -4.028178   -1.382011    0.273664
C       -4.340107   -0.067319   -0.107945
C       -3.300399    0.823479   -0.347947
H       -2.470619   -2.817970    0.695643
H       -4.830226   -2.092729    0.460181
H       -5.372631    0.247702   -0.223939
H       -3.511985    1.843997   -0.658879
O       -0.398100   -1.361286    0.308247
S       -0.641266    1.583793   -0.502902
C       -0.595843    2.531152    1.076585
H        0.232786    3.241694    1.009453
H       -1.535506    3.075874    1.194074
H       -0.443451    1.856430    1.920609
Pd       1.136008   -0.120843   -0.200373
C        2.663843   -1.449119   -0.000947
C        3.516746   -0.291062   -0.385607
H        2.548285   -2.254617   -0.725612
H        2.738574   -1.800953    1.028718
H        2.804880    0.638806   -0.596850
H        3.969940   -0.409992   -1.375467
C        4.516519    0.219949    0.656738
H        4.031902    0.350170    1.629605
H        5.328858   -0.505024    0.775666
H        4.955635    1.178109    0.359825

27
Pd-B-t_113, G=-1051.228502 a.u.
C        4.305942    0.692650   -0.328930
C        3.093639    1.359590   -0.141675
C        1.907629    0.635075    0.009260
C        1.982351   -0.762863   -0.036381
C        3.182502   -1.436985   -0.223548
C        4.357380   -0.699020   -0.370557
H        5.213673    1.276030   -0.444213
H        3.082284    2.442052   -0.117112
H        3.195894   -2.521371   -0.252622
H        5.300062   -1.215101   -0.517250
O        0.672355    1.230811    0.197600
C        0.631312    2.667856    0.350862
H       -0.409350    2.914030    0.555382
H        1.257099    2.973144    1.193499
H        0.956511    3.156738   -0.571452
Cl       0.513450   -1.759737    0.158932
Pd      -1.231779   -0.045801    0.171362
C       -2.963577   -1.107568    0.159723
C       -3.617097    0.217877    0.133518
H       -3.006658   -1.685561    1.083837
H       -3.002132   -1.710725   -0.749008
H       -2.729315    1.026726    0.182959
H       -4.122515    0.456233    1.074822
C       -4.424875    0.599723   -1.110618
H       -3.874601    0.375922   -2.029123
H       -5.357798    0.027159   -1.118939
H       -4.680064    1.662605   -1.105999

27
Pd-B-t_114, G=-690.858757 a.u.
C       -4.313647    0.328832    0.179605
C       -3.170384    1.129789    0.085269
C       -1.912044    0.530497    0.016878
C       -1.852410   -0.863348    0.046401
C       -2.963979   -1.674348    0.138942
C       -4.219049   -1.061628    0.206738
H       -5.285760    0.807996    0.232005
H       -3.271555    2.208083    0.066106
H       -2.843646   -2.752267    0.156624
H       -5.111402   -1.673689    0.279993
O       -0.710318    1.214608   -0.078464
F       -0.597980   -1.466272   -0.021994
C       -0.758473    2.657429   -0.123709
H        0.276000    2.987278   -0.204222
H       -1.324990    2.986779   -0.999004
H       -1.204841    3.047327    0.795173
Pd       1.171145   -0.080541   -0.155590
C        2.815987   -1.272284   -0.231046
C        3.549852   -0.000717   -0.258939
H        2.743857   -1.854557   -1.151025
H        2.849155   -1.866989    0.683833
H        2.682592    0.866934   -0.270657
H        3.999747    0.216092   -1.232801
C        4.436360    0.368274    0.932032
H        3.937179    0.162279    1.883034
H        5.352652   -0.229335    0.885580
H        4.719428    1.423554    0.905125

35
Pd-B-t_115, G=-1012.204362 a.u.
C        3.082071   -1.699508    0.075541
C        1.892246   -0.970598    0.018119
C        1.915640    0.438222    0.061077
C        3.154482    1.089978    0.161789
C        4.344819    0.369144    0.219313
C        4.299797   -1.023905    0.175804
H        3.078463   -2.781690    0.043905
H        3.190120    2.175645    0.195644
H        5.294259    0.888333    0.297108
H        5.218596   -1.600589    0.219839
C        0.500504    2.536227   -1.443022
H       -0.399687    3.155576   -1.502727
H        1.373163    3.188626   -1.333653
H        0.594994    1.962281   -2.368428
C        0.596251   -3.024959   -0.137227
H       -0.460036   -3.278614   -0.219004
H        1.133901   -3.393483   -1.015434
H        1.010735   -3.457546    0.777785
C        0.319368    2.472026    1.469512
H        1.196841    3.126448    1.498392
H       -0.582858    3.090760    1.443689
H        0.299539    1.857898    2.373471
O        0.651626   -1.585388   -0.082246
P        0.357873    1.387232   -0.014583
Pd      -1.222623   -0.239352   -0.151411
C       -2.929041    0.839625   -0.219679
C       -3.712714   -0.451998   -0.283559
H       -2.958822    1.463686   -1.114107
H       -3.063774    1.424801    0.692360
H       -2.980840   -1.335669   -0.284274
H       -4.200453   -0.566024   -1.257714
C       -4.680011   -0.700903    0.881422
H       -4.167593   -0.621425    1.845852
H       -5.485084    0.040325    0.861055
H       -5.132381   -1.694612    0.813309

29
Pd-B-t_116, G=-1027.918666 a.u.
C       -4.175783   -1.366791    0.169799
C       -4.842468   -0.128278    0.182963
C       -4.252533    1.117768    0.127273
C       -2.820591   -1.631450    0.102523
C       -2.886119    1.451894    0.045002
C       -1.675318   -0.788305    0.025628
C       -1.747130    0.658737   -0.002483
H       -4.811357   -2.247322    0.220311
H       -5.926737   -0.158533    0.242771
H       -4.923756    1.972189    0.148330
H       -2.566507   -2.688521    0.109252
H       -2.712667    2.520401    0.014716
O       -0.523224    1.263999   -0.084897
C       -0.404531    2.705656   -0.135396
H       -0.912342    3.099099   -1.020030
H       -0.801213    3.153365    0.779771
H        0.663636    2.901067   -0.207481
S       -0.184864   -1.653110   -0.032786
Pd       1.436730   -0.009864   -0.149139
C        3.113750   -1.127137   -0.212915
C        3.884692    0.159626   -0.248116
H        3.110502   -1.731557   -1.120512
H        3.201244   -1.724313    0.696247
H        3.119692    1.034763   -0.256109
H        4.379574    0.305250   -1.214176
C        4.816596    0.429017    0.939545
H        4.289841    0.308992    1.891496
H        5.651171   -0.278808    0.919403
H        5.229552    1.441025    0.897211

27
Pd-B-t_117, G=-989.471291 a.u.
C       -4.351409    0.540819    0.175309
C       -3.162125    1.268155    0.080838
C       -1.939666    0.598275    0.020009
C       -1.870314   -0.808938    0.051695
C       -3.082459   -1.511598    0.147174
C       -4.308494   -0.851698    0.208284
H       -5.298979    1.069333    0.222257
H       -3.203762    2.350884    0.055915
H       -3.047244   -2.597137    0.172857
H       -5.226409   -1.428286    0.281633
O       -0.725069    1.280527   -0.075098
C       -0.744686    2.705838   -0.116062
H        0.296619    3.020230   -0.193178
H       -1.301862    3.063030   -0.989477
H       -1.185611    3.116273    0.799413
S       -0.353303   -1.733795   -0.022352
Pd       1.151040    0.005760   -0.150943
C        2.846384   -1.067512   -0.222233
C        3.656160    0.212649   -0.271406
H        2.878601   -1.685426   -1.120891
H        2.976211   -1.665111    0.682620
H        2.938789    1.101610   -0.274237
H        4.168905    0.322925   -1.234215
C        4.613034    0.433236    0.906543
H        4.080791    0.350355    1.860197
H        5.405446   -0.323113    0.895635
H        5.085542    1.420642    0.862372

31
Pd-B-t_118, G=-1029.128125 a.u.
C       -4.253947    0.841290   -0.362665
C       -3.064202    1.490569   -0.020525
C       -1.881792    0.757339    0.084507
C       -1.902003   -0.630700   -0.149514
C       -3.096357   -1.264046   -0.505294
C       -4.277986   -0.530263   -0.607510
H       -5.165149    1.425587   -0.444880
H       -3.073393    2.559788    0.151378
H       -3.093686   -2.331504   -0.705240
H       -5.202489   -1.026053   -0.883618
O       -0.663231    1.331845    0.406019
C       -0.631163    2.732152    0.751121
H        0.397132    2.940637    1.043837
H       -0.907535    3.345946   -0.111104
H       -1.301272    2.927326    1.592769
S       -0.415853   -1.637006   -0.023062
C       -0.436117   -2.120298    1.756737
H        0.469877   -2.702571    1.939879
H       -0.459648   -1.239899    2.399407
H       -1.315990   -2.744863    1.926009
Pd       1.195353    0.080125   -0.153556
C        2.859473   -0.931101   -0.697868
C        3.547437    0.395832   -0.691188
H        2.688220   -1.404905   -1.664927
H        3.150501   -1.638711    0.080846
H        2.748971    1.209327   -0.415357
H        3.818912    0.718305   -1.701707
C        4.684770    0.582659    0.320370
H        4.374474    0.286432    1.327272
H        5.537826   -0.037586    0.028222
H        5.017845    1.623737    0.352604

31
Pd-B-t_119, G=-1357.289973 a.u.
C        4.429998    0.170998   -0.187772
C        3.273282    0.943124   -0.105048
C        1.997709    0.352743   -0.040634
C        1.956090   -1.044690   -0.063991
C        3.091145   -1.844247   -0.145899
C        4.338518   -1.221780   -0.208184
H        5.400015    0.655359   -0.236055
H        3.361503    2.025846   -0.089955
H        3.006389   -2.925461   -0.160727
H        5.234447   -1.831205   -0.272411
P        0.474996    1.383331    0.069202
C        0.585314    2.531237   -1.369730
H       -0.255009    3.231579   -1.329907
H        1.519757    3.101134   -1.362803
H        0.519607    1.963050   -2.301726
C        0.753010    2.469997    1.532691
H       -0.084251    3.169818    1.618940
H        0.792579    1.863082    2.441465
H        1.682408    3.041031    1.442501
Cl       0.392584   -1.932755    0.012897
Pd      -1.342973   -0.180858    0.147927
C       -3.082846   -1.375176    0.242602
C       -3.718995   -0.066777    0.259656
H       -3.025538   -1.944155    1.169453
H       -3.142207   -1.969967   -0.668564
H       -2.788144    0.790987    0.259393
H       -4.141787    0.203064    1.231990
C       -4.573791    0.362473   -0.933478
H       -4.095214    0.100230   -1.881372
H       -5.537721   -0.154222   -0.879892
H       -4.765569    1.438736   -0.923552

33
Pd-B-t_120, G=-1333.968097 a.u.
C       -4.102895   -1.784892    0.153833
C       -2.741595   -1.964864    0.085915
C       -1.653013   -1.026667    0.024987
C       -4.853838   -0.582899    0.184713
C       -1.815449    0.408198    0.025083
C       -4.361324    0.698998    0.152388
C       -3.005005    1.112469    0.081440
H       -4.687742   -2.700823    0.188769
H       -2.418424   -3.003107    0.075486
H       -5.933588   -0.695396    0.239895
H       -5.089507    1.505295    0.184490
C       -0.388556    2.568539    1.395126
H       -0.342307    1.985293    2.319177
H        0.467445    3.251013    1.379862
H       -1.307619    3.163314    1.387724
H       -2.902016    2.195549    0.069994
C       -0.535889    2.550905   -1.508487
H        0.316969    3.232845   -1.587985
H       -0.582644    1.956539   -2.425406
H       -1.449945    3.146172   -1.415418
S       -0.117570   -1.809413   -0.049074
P       -0.247553    1.439744   -0.060868
Pd       1.513098   -0.145255   -0.146852
C        3.147541   -1.434077   -0.237940
C        3.926958   -0.172617   -0.252906
H        3.100820   -2.013021   -1.159189
H        3.200896   -2.042746    0.664598
H        3.162156    0.748377   -0.250910
H        4.414303    0.004346   -1.217282
C        4.847711    0.098160    0.942109
H        4.322092   -0.060830    1.888860
H        5.701060   -0.586409    0.906572
H        5.232064    1.122267    0.926601

31
Pd-B-t_121, G=-1295.525511 a.u.
C        4.426693   -0.022376   -0.203034
C        3.319874    0.816811   -0.125317
C        2.016944    0.297656   -0.048789
C        1.812507   -1.100528   -0.049861
C        2.944068   -1.938795   -0.129161
C        4.226338   -1.408270   -0.204261
H        5.428760    0.392537   -0.261776
H        3.471016    1.894614   -0.124098
H        2.800525   -3.015692   -0.130899
H        5.079070   -2.080149   -0.264465
P        0.550043    1.382700    0.054525
C        0.711891    2.537599   -1.384487
H       -0.088070    3.284522   -1.345197
H        1.678616    3.052683   -1.389977
H        0.608438    1.968122   -2.312526
C        0.886681    2.500178    1.492774
H        0.088440    3.245913    1.570634
H        0.896274    1.906368    2.411243
H        1.847409    3.017121    1.394197
S        0.217901   -1.886549    0.042826
Pd      -1.290078   -0.113595    0.151165
C       -2.966088   -1.329684    0.241927
C       -3.738763   -0.047164    0.270546
H       -2.965279   -1.924589    1.154464
H       -3.067322   -1.934196   -0.659888
H       -2.990308    0.854124    0.266558
H       -4.242591    0.109432    1.231246
C       -4.673803    0.210261   -0.917048
H       -4.142525    0.072460   -1.864627
H       -5.512063   -0.494581   -0.893700
H       -5.081887    1.226838   -0.897586

35
Pd-B-t_122, G=-1335.185823 a.u.
C        4.393732    0.340459   -0.321444
C        3.251132    1.102314   -0.082840
C        1.976318    0.513336   -0.062930
C        1.883055   -0.871289   -0.289423
C        3.024593   -1.636943   -0.553283
C        4.280072   -1.030728   -0.559553
H        5.368897    0.817428   -0.331725
H        3.355824    2.170283    0.087993
H        2.933989   -2.699225   -0.761038
H        5.164328   -1.627432   -0.760933
P        0.460734    1.521140    0.217417
C        0.543411    2.852622   -1.057419
H       -0.296189    3.539299   -0.909339
H        1.477775    3.419325   -0.993365
H        0.459699    2.413384   -2.055363
C        0.766062    2.415553    1.802626
H       -0.067025    3.100188    1.991159
H        0.819298    1.701000    2.628727
H        1.695507    2.992970    1.769516
S        0.293401   -1.749698   -0.311286
C        0.397321   -2.706604    1.258726
H        0.507860   -2.040557    2.115006
H       -0.528331   -3.280515    1.339656
H        1.245562   -3.391064    1.192282
Pd      -1.327876   -0.068002    0.081080
C       -3.044462   -1.263269   -0.029795
C       -3.725118    0.034888    0.144312
H       -3.062856   -1.960634    0.807067
H       -3.108320   -1.737882   -1.008713
H       -2.879621    0.892504    0.290551
H       -4.217756    0.125722    1.117659
C       -4.578087    0.555647   -1.016936
H       -4.042356    0.477047   -1.967829
H       -5.492550   -0.041635   -1.088956
H       -4.865048    1.600045   -0.864938

25
Pd-B-t_123, G=-1373.015013 a.u.
C        4.176478    1.406561    0.161845
C        4.915463    0.201295    0.171398
C        4.409392   -1.077754    0.119049
C        2.814340    1.604321    0.099734
C        3.055916   -1.477664    0.044647
C        1.704023    0.696967    0.025394
C        1.895351   -0.727843    0.004115
H        4.767685    2.317485    0.210615
H        5.996162    0.301317    0.226062
H        5.126060   -1.894039    0.136159
H        2.506481    2.646936    0.107511
H        2.907682   -2.553568    0.014242
S        0.185611    1.501739   -0.032060
Cl       0.452358   -1.758675   -0.088835
Pd      -1.501903   -0.096152   -0.153475
C       -3.100445    1.152788   -0.215860
C       -3.939675   -0.084164   -0.251801
H       -3.046210    1.752350   -1.124673
H       -3.139162    1.750424    0.695946
H       -3.223474   -1.007652   -0.269195
H       -4.441298   -0.202967   -1.218047
C       -4.876544   -0.314401    0.940354
H       -4.339989   -0.222430    1.889769
H       -5.677970    0.430773    0.925342
H       -5.334103   -1.306613    0.896015

29
Pd-B-t_124, G=-1350.903225 a.u.
C       -4.151716   -1.513298    0.308773
C       -4.878836   -0.336123    0.006683
C       -4.359213    0.899709   -0.298326
C       -2.791636   -1.717965    0.347755
C       -2.996326    1.278288   -0.378460
C       -1.677331   -0.840900    0.112213
C       -1.825824    0.564001   -0.180569
H       -4.754631   -2.388953    0.536056
H       -5.961914   -0.426114    0.019658
H       -5.069937    1.694084   -0.509580
H       -2.490871   -2.731683    0.601267
H       -2.851031    2.320905   -0.652323
S       -0.162400   -1.647803    0.224535
S       -0.333200    1.583580   -0.403977
C       -0.360991    2.575808    1.148802
H       -0.290339    1.927530    2.023154
H        0.511609    3.231442    1.098735
H       -1.266946    3.184125    1.183849
Pd       1.477794   -0.061924   -0.208061
C        3.094594   -1.323410   -0.156364
C        3.900222   -0.092769   -0.400875
H        3.015632   -2.043476   -0.970399
H        3.186435   -1.786996    0.826459
H        3.160037    0.818774   -0.511454
H        4.354013   -0.091929   -1.397424
C        4.881592    0.324080    0.700995
H        4.392536    0.342357    1.680070
H        5.707156   -0.393109    0.745355
H        5.302136    1.314571    0.504713

23
Pd-B-t_125, G=-1334.563196 a.u.
C       -3.233168   -1.350195    0.171503
C       -2.041936   -0.637210    0.066685
C       -1.951664    0.759308   -0.005675
C       -3.197181    1.432399    0.035775
C       -4.403630    0.752259    0.139836
C       -4.433458   -0.645481    0.208741
H       -3.217599   -2.434380    0.222544
H       -3.186136    2.516910   -0.017058
H       -5.331864    1.316682    0.167619
H       -5.373979   -1.181481    0.290128
S       -0.471611    1.709358   -0.139071
Cl      -0.539127   -1.630517    0.024490
Pd       1.230314    0.008265   -0.154501
C        2.966609   -1.161493   -0.194050
C        3.587784    0.167959   -0.260893
H        2.973158   -1.775600   -1.093623
H        3.071167   -1.720538    0.735925
H        2.690281    1.010512   -0.296233
H        4.041066    0.387229   -1.232518
C        4.447249    0.626430    0.919926
H        3.948620    0.414941    1.870496
H        5.402919    0.091078    0.904834
H        4.655248    1.699698    0.872659

27
Pd-B-t_126, G=-1312.455612 a.u.
C       -1.954488    0.451253   -0.299190
C       -1.916604   -0.897559    0.112669
C       -3.153049   -1.583133    0.120538
C       -4.333792   -0.964613   -0.271436
C       -4.339291    0.370196   -0.696458
C       -3.139253    1.073771   -0.713391
H       -3.162066   -2.622217    0.436074
H       -5.261524   -1.531262   -0.255936
H       -5.259754    0.848583   -1.017154
H       -3.112760    2.107043   -1.051372
S       -0.452508    1.449085   -0.315210
S       -0.453018   -1.756341    0.596054
C       -0.621056    2.332746    1.292169
H       -0.719884    1.611937    2.104633
H        0.276057    2.940606    1.430557
H       -1.502545    2.976448    1.240656
Pd       1.235339   -0.097122    0.124421
C        2.939444    1.041356   -0.230594
C        3.637766   -0.233956    0.090930
H        3.043697    1.854622    0.488539
H        2.990745    1.376340   -1.267279
H        2.830863   -1.055647    0.386470
H        4.199507   -0.180420    1.029681
C        4.444836   -0.889396   -1.035027
H        3.849072   -0.956799   -1.950754
H        5.336369   -0.290192   -1.249824
H        4.767987   -1.899323   -0.762415

27
Pd-B-t_127, G=-1374.221738 a.u.
C       -3.097857   -1.638099    0.022421
C       -1.964669   -0.836289   -0.062156
C       -1.982598    0.523540    0.267674
C       -3.195452    1.071129    0.712069
C       -4.345065    0.286910    0.796711
C       -4.296033   -1.063973    0.451731
H       -3.046706   -2.689823   -0.238167
H       -3.226345    2.118021    0.998508
H       -5.273243    0.730256    1.142345
H       -5.184973   -1.682579    0.522940
S       -0.547611    1.606957    0.194393
C       -0.769741    2.394254   -1.457362
H       -1.707539    2.953082   -1.457493
H        0.066472    3.085878   -1.585496
H       -0.766336    1.647113   -2.252214
Cl      -0.468714   -1.645909   -0.618184
Pd       1.310214   -0.014532   -0.118450
C        3.013151   -1.180558   -0.295179
C        3.687155    0.063717    0.091427
H        3.081708   -1.509882   -1.331949
H        2.958588   -1.985382    0.438657
H        2.810669    0.917947    0.188007
H        4.251996    0.517793   -0.728884
C        4.403640    0.120903    1.442996
H        3.791694   -0.315184    2.237774
H        5.336470   -0.447910    1.373453
H        4.652458    1.149095    1.718042

29
Pd-B-t_128, G=-643.159866 a.u.
C        3.423200    0.467381    0.192792
C        1.389258    1.945960    0.154282
C        3.544472   -0.876804    0.104845
C        1.320806   -0.441686   -0.019821
H        4.422108   -1.504856    0.121305
N        2.253478   -1.405997   -0.023675
N        2.052150    0.723959    0.115091
C        1.976337   -2.837944   -0.147136
H        2.464206   -3.234151   -1.041426
H        2.346050   -3.364432    0.736514
H        0.898374   -2.972119   -0.228780
H        2.007906    2.836783    0.261008
H        4.164465    1.244361    0.300462
N        0.115193    1.964613    0.064977
C       -0.600987    3.237361    0.103229
H       -1.175482    3.348830   -0.820328
H       -1.300976    3.225311    0.943055
H        0.082224    4.087597    0.211390
Pd      -0.746499    0.020364   -0.135842
C       -2.786394    0.384070   -0.263144
C       -2.841143   -1.083040   -0.338459
H       -3.003105    0.946967   -1.170659
H       -3.153210    0.851424    0.651288
H       -1.679194   -1.498873   -0.319243
H       -3.119956   -1.455860   -1.328576
C       -3.508359   -1.848125    0.807075
H       -3.179432   -1.470714    1.779906
H       -4.593347   -1.719124    0.738412
H       -3.290566   -2.918930    0.757684

25
Pd-B-t_129, G=-623.745126 a.u.
C       -3.420271   -0.492978    0.204910
C       -1.467784   -2.081990    0.192443
C       -3.458787    0.851224    0.096342
C       -1.257186    0.296902   -0.017877
H       -4.296801    1.531886    0.100879
N       -2.134486    1.304949   -0.037608
N       -2.061009   -0.832352    0.134113
C       -1.781955    2.719811   -0.181485
H       -2.250300    3.126088   -1.081527
H       -2.124834    3.275439    0.694978
H       -0.698643    2.795456   -0.264559
O       -0.252329   -2.214414    0.113108
H       -2.142971   -2.936147    0.312403
H       -4.205286   -1.224489    0.322550
Pd       0.787141   -0.249542   -0.128084
C        2.796747   -0.796685   -0.247149
C        2.974128    0.643211   -0.336536
H        2.908724   -1.398302   -1.148532
H        3.071260   -1.298500    0.680869
H        1.800421    1.143918   -0.327727
H        3.255065    0.996195   -1.332921
C        3.665493    1.387961    0.804974
H        3.327055    1.025608    1.779815
H        4.744891    1.218707    0.731170
H        3.487721    2.465453    0.750329

25
Pd-B-t_130, G=-946.717970 a.u.
C       -3.481225   -0.167496    0.186912
C       -1.717084   -1.919728    0.177196
C       -3.408007    1.174243    0.088491
C       -1.255232    0.441560   -0.018615
H       -4.185990    1.922792    0.093592
N       -2.048294    1.516425   -0.035087
N       -2.153552   -0.625514    0.121147
C       -1.584421    2.899701   -0.166030
H       -2.015113    3.348161   -1.064948
H       -1.887560    3.473695    0.713334
H       -0.498097    2.891786   -0.243599
H       -2.494893   -2.673111    0.286584
H       -4.324207   -0.832685    0.294771
S       -0.128009   -2.352639    0.087907
Pd       0.776821   -0.150488   -0.132386
C        2.792825   -0.630777   -0.260995
C        2.967854    0.834841   -0.337785
H        2.966044   -1.211690   -1.166612
H        3.122574   -1.126937    0.652413
H        1.870263    1.337913   -0.323913
H        3.296002    1.169265   -1.327140
C        3.711047    1.525411    0.810460
H        3.334860    1.193085    1.782804
H        4.775272    1.276142    0.752465
H        3.613631    2.613370    0.753258

28
Pd-B-t_131, G=-625.949665 a.u.
C       -2.053976    0.513948    0.088829
C       -3.431185    0.323977    0.184551
C       -3.941119   -0.976466    0.174135
C       -3.054387   -2.043907    0.068021
C       -1.685094   -1.780820   -0.024362
N       -1.194403   -0.534970   -0.014279
H       -5.010299   -1.147801    0.247479
H       -4.089367    1.183152    0.265489
H       -3.403350   -3.070708    0.055574
H       -0.963463   -2.584838   -0.108539
C       -1.452725    1.854672    0.092794
H       -2.120767    2.716670    0.174137
N       -0.183258    1.990166    0.002295
C        0.413293    3.320125    0.004876
H        1.115399    3.390250    0.841864
H        0.981600    3.453441   -0.921237
H       -0.337955    4.113826    0.090339
Pd       0.831303    0.044758   -0.146161
C        1.888875   -1.692778   -0.294245
C        3.059214   -0.785101   -0.318423
H        1.633488   -2.206369   -1.221941
H        1.758974   -2.305666    0.599524
H        2.634462    0.343595   -0.279201
H        3.548991   -0.749732   -1.296370
C        4.048879   -0.855387    0.848298
H        3.528353   -0.857235    1.810701
H        4.630078   -1.779732    0.770420
H        4.746900   -0.013683    0.832192

26
Pd-B-t_132, G=-587.441914 a.u.
C        2.288375    0.214068    0.107983
C        3.604817   -0.293908    0.169535
C        3.490157   -1.679300    0.044144
C        2.110232   -1.957067   -0.088478
N        1.387786   -0.826846   -0.050684
H        4.512824    0.284371    0.289734
H        4.291513   -2.407221    0.046467
H        1.632688   -2.922932   -0.207599
C        1.756921    1.517781    0.174210
H        2.420430    2.378112    0.297857
N        0.464424    1.717790    0.088652
C       -0.091936    3.054963    0.154675
H        0.699027    3.807841    0.278245
H       -0.649947    3.282563   -0.761299
H       -0.787722    3.138547    0.997971
Pd      -0.604599   -0.041646   -0.142464
C       -2.552217    0.559715   -0.243787
C       -2.828223   -0.903521   -0.361786
H       -2.752177    1.164914   -1.129361
H       -2.895402    1.036948    0.676627
H       -1.793162   -1.482868   -0.363114
H       -3.205393   -1.184093   -1.350921
C       -3.630124   -1.557249    0.768426
H       -3.217227   -1.285446    1.745131
H       -4.670153   -1.215109    0.730585
H       -3.627226   -2.649444    0.687695

24
Pd-B-t_133, G=-606.526864 a.u.
C       -2.078932   -0.638012    0.118774
C       -3.466053   -0.535119    0.197850
C       -4.049780    0.732357    0.096793
C       -3.219004    1.833517   -0.078236
C       -1.829888    1.642993   -0.147754
N       -1.266630    0.437953   -0.052041
H       -5.127011    0.850509    0.153891
H       -4.072621   -1.425311    0.334787
H       -3.624570    2.836266   -0.162050
H       -1.158858    2.484630   -0.284119
C       -1.395175   -1.936582    0.215639
H       -2.002601   -2.841442    0.354858
O       -0.168580   -2.045335    0.146180
Pd       0.880841   -0.174577   -0.130699
C        2.837166   -0.741349   -0.210749
C        3.078479    0.703513   -0.347972
H        2.967176   -1.375163   -1.088334
H        3.109388   -1.218522    0.731809
H        1.974063    1.232237   -0.367371
H        3.409967    0.991708   -1.350184
C        3.818566    1.432420    0.776023
H        3.438040    1.139986    1.758971
H        4.880943    1.172705    0.727292
H        3.730179    2.517502    0.675251

26
Pd-B-t_134, G=-607.675661 a.u.
C       -1.799377    1.595463    0.097546
H       -2.513838    2.418956    0.175013
N       -0.532931    1.808182   -0.002607
C       -0.034910    3.180872   -0.013781
H        0.660285    3.317323    0.820761
H        0.514976    3.355554   -0.944071
H       -0.845751    3.913840    0.068909
C       -2.338192    0.264187    0.112003
C       -3.595017   -0.268394    0.202131
O       -1.417623   -0.771705    0.012660
C       -3.453733   -1.689809    0.157413
H       -4.516878    0.290174    0.290113
C       -2.124168   -1.950569    0.042844
H       -4.245415   -2.423867    0.204873
H       -1.537288   -2.852965   -0.026226
Pd       0.695780    0.004771   -0.147656
C        1.963974   -1.615523   -0.298549
C        2.988696   -0.573251   -0.322848
H        1.733115   -2.135557   -1.228723
H        1.877369   -2.224948    0.602248
H        2.368017    0.510456   -0.285504
H        3.451504   -0.436300   -1.304669
C        3.968199   -0.460414    0.845901
H        3.458156   -0.571558    1.806956
H        4.714006   -1.257235    0.756426
H        4.494525    0.497647    0.837083

28
Pd-B-t_135, G=-912.544630 a.u.
C       -2.141506    0.220787    0.091669
C       -3.478105   -0.191755    0.181832
C       -3.794727   -1.547919    0.163518
C       -2.762099   -2.475109    0.054392
C       -1.451338   -2.007468   -0.031776
N       -1.136258   -0.702695   -0.014429
H       -4.828691   -1.871027    0.232997
H       -4.257096    0.558626    0.265138
H       -2.952304   -3.542445    0.035040
H       -0.625382   -2.702167   -0.117800
C       -1.800895    1.638385    0.108081
H       -2.626256    2.340818    0.192876
C       -0.066534    3.942919    0.039738
H        0.554975    4.244453    0.889303
H        0.418280    4.294996   -0.876760
H       -1.053699    4.403868    0.129315
P       -0.197249    2.107487   -0.003167
Pd       0.903367   -0.027389   -0.151890
C        1.942216   -1.813989   -0.287177
C        3.112471   -0.919217   -0.317574
H        1.658757   -2.314769   -1.212873
H        1.784646   -2.403211    0.617082
H        2.695500    0.223658   -0.292102
H        3.600116   -0.890179   -1.296984
C        4.097458   -0.975874    0.853760
H        3.572976   -0.971797    1.813923
H        4.683144   -1.898058    0.784872
H        4.791037   -0.130893    0.832662

24
Pd-B-t_136, G=-929.505549 a.u.
C        2.155479    0.486607    0.101970
C        3.537460    0.268533    0.172209
C        4.027357   -1.037096    0.086998
C        3.118324   -2.077326   -0.065361
C        1.746661   -1.781570   -0.127936
N        1.269574   -0.539812   -0.047422
H        5.093979   -1.230180    0.138895
H        4.211882    1.110481    0.291223
H        3.446132   -3.108975   -0.136679
H        1.016533   -2.575438   -0.246756
C        1.622411    1.832289    0.187027
H        2.339255    2.644130    0.306775
S        0.025567    2.230721    0.116981
Pd      -0.875124    0.077291   -0.136864
C       -2.862352    0.518914   -0.237636
C       -3.068770   -0.953480   -0.349619
H       -3.056047    1.122223   -1.125217
H       -3.193505    0.994286    0.687185
H       -2.005156   -1.465018   -0.356165
H       -3.427228   -1.243741   -1.342668
C       -3.835634   -1.639217    0.787231
H       -3.432800   -1.357028    1.764874
H       -4.886842   -1.336846    0.750245
H       -3.792213   -2.728098    0.694979

22
Pd-B-t_137, G=-568.036922 a.u.
C       -2.258895   -0.424506    0.135355
C       -3.589329    0.069145    0.182967
C       -3.495822    1.442475    0.007245
C       -2.112539    1.737253   -0.141001
N       -1.372588    0.630398   -0.065570
H       -4.486699   -0.519516    0.327626
H       -4.305848    2.160274   -0.015007
H       -1.654921    2.707657   -0.297171
C       -1.713649   -1.706790    0.247496
H       -2.368857   -2.573079    0.406109
O       -0.463840   -1.942409    0.175071
Pd       0.622878   -0.154903   -0.130268
C        2.538858   -0.843715   -0.198991
C        2.860108    0.593469   -0.368192
H        2.678626   -1.496340   -1.061022
H        2.824858   -1.307437    0.746410
H        1.819089    1.202002   -0.398815
H        3.234900    0.836139   -1.367782
C        3.658778    1.281730    0.742345
H        3.245316    1.040097    1.726336
H        4.698309    0.937428    0.714151
H        3.656590    2.370424    0.626578

22
Pd-B-t_138, G=-891.028134 a.u.
C        2.346830    0.198575    0.114552
C        3.626000   -0.448549    0.158964
C        3.386135   -1.797873    0.018051
C        1.966886   -1.940309   -0.108749
N        1.349540   -0.767496   -0.052442
H        4.580689    0.047445    0.280137
H        4.109619   -2.602685    0.003499
H        1.408821   -2.861225   -0.236759
C        2.011312    1.533419    0.206619
H        2.800607    2.272360    0.336039
S        0.413226    2.127012    0.130754
Pd      -0.648217    0.046965   -0.139931
C       -2.577682    0.684247   -0.236772
C       -2.956377   -0.764836   -0.365040
H       -2.748685    1.308001   -1.115425
H       -2.893353    1.176362    0.685543
H       -1.982932   -1.401565   -0.376362
H       -3.372513   -0.995373   -1.352265
C       -3.811130   -1.347367    0.766613
H       -3.362811   -1.132520    1.742264
H       -4.811627   -0.901587    0.747974
H       -3.920057   -2.433163    0.671792

22
Pd-B-t_139, G=-588.265529 a.u.
C        2.380131    0.478289    0.138142
C        3.705997    0.105458    0.188714
C        3.744386   -1.303112    0.023188
C        2.446132   -1.711776   -0.119138
O        1.598499   -0.650833   -0.053097
H        4.547977    0.770472    0.328509
H        4.618864   -1.937900    0.010095
H        1.984993   -2.676923   -0.267945
C        1.691429    1.721790    0.236090
H        2.293738    2.625931    0.388018
O        0.451694    1.837762    0.158949
Pd      -0.732034    0.095742   -0.137751
C       -2.597942    0.855811   -0.197805
C       -3.021555   -0.554544   -0.359892
H       -2.656320    1.518598   -1.061960
H       -2.806447    1.346386    0.754412
H       -2.015994   -1.206789   -0.397035
H       -3.404557   -0.764127   -1.363662
C       -3.857937   -1.185470    0.757423
H       -3.428793   -0.980097    1.742462
H       -4.868321   -0.765628    0.727117
H       -3.936953   -2.268180    0.629394

22
Pd-B-t_140, G=-911.233794 a.u.
C       -1.960555   -1.938234    0.035173
C       -3.317138   -1.819537    0.148455
C       -3.596897   -0.430663    0.198816
C       -2.391340    0.240622    0.113912
O       -1.372459   -0.706358    0.012375
H       -1.292056   -2.782656   -0.036430
H       -4.026785   -2.633615    0.190031
H       -4.568606    0.036642    0.287012
C       -2.045050    1.607194    0.111167
H       -2.881965    2.300456    0.193176
S       -0.514050    2.239256   -0.004265
Pd       0.754076    0.118722   -0.150609
C        2.043946   -1.516698   -0.295647
C        3.049050   -0.464030   -0.320466
H        1.804577   -2.031480   -1.226213
H        1.948303   -2.116584    0.610221
H        2.404921    0.623032   -0.290958
H        3.505528   -0.314084   -1.303442
C        4.019320   -0.318619    0.851411
H        3.510598   -0.446259    1.810999
H        4.791280   -1.090384    0.762536
H        4.513135    0.656308    0.843385

33
Pd-B-t_141, G=-758.250023 a.u.
C       -2.877234    0.830269    0.083231
C       -1.477552   -1.233966    0.044043
C       -2.657587   -1.976067    0.133989
C       -3.913234   -1.321785    0.196053
C       -4.059278    0.049154    0.173541
C       -2.538131    2.168339    0.031738
C       -0.579071    1.009189   -0.062171
H       -2.607411   -3.056800    0.155673
H       -4.803891   -1.942023    0.264994
H       -5.028905    0.530173    0.221993
H       -3.154732    3.052697    0.049135
N       -1.150118    2.234829   -0.055298
N       -1.645811    0.158821    0.023025
C       -0.406988    3.481992   -0.130353
H       -0.703441    4.048006   -1.019438
H       -0.595418    4.090681    0.760000
H        0.655676    3.245085   -0.189274
N       -0.200968   -1.628671   -0.026567
C        0.057533   -3.055637   -0.011822
H        1.131073   -3.231554   -0.079162
H       -0.308386   -3.528680    0.914130
H       -0.425818   -3.567866   -0.859732
Pd       1.193718   -0.102354   -0.145092
C        3.003641   -1.109024   -0.230069
C        3.547162    0.271019   -0.269887
H        3.095766   -1.701219   -1.140733
H        3.201512   -1.680569    0.678227
H        2.627354    1.050674   -0.264508
H        3.994690    0.529651   -1.235399
C        4.413674    0.723726    0.909340
H        3.931802    0.475960    1.860476
H        5.381969    0.212270    0.874581
H        4.597794    1.803665    0.889340

37
Pd-B-t_142, G=-797.922744 a.u.
C       -2.834461    1.035609    0.076761
C       -1.606631   -1.088525    0.058269
C       -2.785186   -1.759358    0.145992
C       -4.030969   -1.043653    0.201976
C       -4.062716    0.321199    0.168634
C       -2.436435    2.350505    0.018264
C       -0.532491    1.104324   -0.063144
H       -2.791886   -2.842925    0.174080
H       -4.952960   -1.610454    0.271569
H       -4.995957    0.871653    0.210003
H       -3.016324    3.259906    0.028994
N       -1.054777    2.352791   -0.064762
N       -1.633457    0.296009    0.024359
C       -0.257829    3.576793   -0.145629
H       -0.535211    4.141599   -1.039412
H       -0.429252    4.190333    0.742625
H        0.794028    3.299088   -0.200739
N       -0.272823   -1.676087   -0.006317
C        0.001748   -2.475977    1.228525
H       -0.700753   -3.313410    1.315770
H        1.018439   -2.866817    1.171083
H       -0.090677   -1.831242    2.103926
C       -0.146118   -2.544130   -1.218874
H        0.871457   -2.934475   -1.262356
H       -0.851095   -3.382873   -1.174496
H       -0.344952   -1.948606   -2.111265
Pd       1.221087   -0.027662   -0.143138
C        3.056799   -1.028972   -0.238800
C        3.556943    0.347436   -0.277482
H        3.117117   -1.614383   -1.156081
H        3.242058   -1.600178    0.671668
H        2.565783    1.107654   -0.269271
H        3.954617    0.642280   -1.253091
C        4.389750    0.862140    0.898109
H        3.942528    0.576962    1.854994
H        5.391820    0.424176    0.843578
H        4.494198    1.950815    0.874173

29
Pd-B-t_143, G=-738.856163 a.u.
C       -2.871598    0.620584    0.087915
C       -1.419064   -1.412613    0.037920
C       -2.570104   -2.182558    0.126150
C       -3.846200   -1.563088    0.193624
C       -4.028893   -0.197426    0.177182
C       -2.564722    1.966858    0.041087
C       -0.576685    0.856069   -0.060930
H       -2.467677   -3.260667    0.141338
H       -4.719725   -2.207020    0.261543
H       -5.012449    0.254445    0.229577
H       -3.201004    2.837157    0.062918
N       -1.178687    2.065927   -0.047863
N       -1.623931   -0.021999    0.022796
C       -0.465223    3.331276   -0.119973
H       -0.774279    3.890878   -1.008664
H       -0.669996    3.933226    0.771165
H        0.602688    3.119418   -0.177625
O       -0.194856   -1.812856   -0.031704
Pd       1.203688   -0.244592   -0.150069
C        2.977489   -1.318993   -0.239276
C        3.545159    0.037098   -0.268032
H        3.008640   -1.906584   -1.155641
H        3.116263   -1.904119    0.669831
H        2.613760    0.847447   -0.266262
H        3.987160    0.307596   -1.232216
C        4.397875    0.488129    0.920296
H        3.915351    0.223698    1.866203
H        5.372445   -0.010964    0.882466
H        4.568149    1.570051    0.911873

37
Pd-B-t_144, G=-1084.578094 a.u.
C       -2.858698    1.256012    0.075438
C       -1.774735   -0.950675    0.066425
C       -3.002918   -1.534205    0.155031
C       -4.199148   -0.739240    0.206610
C       -4.132304    0.624785    0.167918
C       -2.384612    2.545134    0.013696
C       -0.557841    1.184070   -0.061439
H       -3.083498   -2.615872    0.187183
H       -5.159522   -1.238371    0.276852
H       -5.024889    1.239753    0.205741
H       -2.909295    3.487656    0.020869
N       -1.007111    2.463551   -0.067390
N       -1.708855    0.442001    0.027106
C       -0.141483    3.639724   -0.149666
H       -0.391411    4.222663   -1.039891
H       -0.270958    4.259209    0.741612
H        0.892930    3.303759   -0.212995
C       -0.023514   -2.830014    1.470289
H       -0.843663   -3.555250    1.482813
H        0.928594   -3.369397    1.456986
H       -0.065413   -2.218789    2.375515
C       -0.200881   -2.904512   -1.441254
H        0.747055   -3.446272   -1.515704
H       -1.014941   -3.626120   -1.317354
H       -0.353336   -2.339911   -2.364716
P       -0.115827   -1.746746   -0.013948
Pd       1.250710    0.076177   -0.144681
C        3.107993   -0.849070   -0.237630
C        3.647384    0.545404   -0.279849
H        3.221458   -1.439762   -1.146689
H        3.335405   -1.418488    0.664721
H        2.749764    1.308165   -0.274468
H        4.096238    0.781379   -1.250468
C        4.533193    0.976832    0.895284
H        4.048524    0.762912    1.853413
H        5.480000    0.428519    0.863150
H        4.758828    2.046908    0.854834

29
Pd-B-t_145, G=-1061.849099 a.u.
C       -2.872948    0.877387    0.076153
C       -1.693552   -1.297706    0.056421
C       -2.919224   -1.917053    0.144093
C       -4.125093   -1.160099    0.198106
C       -4.124382    0.211720    0.165989
C       -2.433747    2.181514    0.019600
C       -0.566726    0.870597   -0.061188
H       -2.953140   -2.999969    0.171280
H       -5.068746   -1.694144    0.266655
H       -5.039376    0.791826    0.206760
H       -2.982514    3.109846    0.030354
N       -1.049850    2.136940   -0.061901
N       -1.698470    0.097938    0.024357
C       -0.213577    3.325349   -0.139941
H       -0.466169    3.907253   -1.031895
H       -0.357605    3.947965    0.748676
H        0.827795    3.008137   -0.196314
S       -0.138472   -2.093811   -0.018665
Pd       1.230311   -0.195124   -0.143468
C        3.059820   -1.166468   -0.229186
C        3.625053    0.214907   -0.266744
H        3.156103   -1.759428   -1.138393
H        3.259593   -1.742215    0.675519
H        2.735264    0.993015   -0.263073
H        4.090697    0.451785   -1.230008
C        4.507097    0.631451    0.915607
H        4.010342    0.408954    1.865643
H        5.452047    0.077665    0.889805
H        4.738869    1.702270    0.892487

33
Pd-B-t_146, G=-1101.502263 a.u.
C       -2.842119    1.084461    0.081007
C       -1.767797   -1.100261   -0.160102
C       -2.991474   -1.693133   -0.207012
C       -4.186473   -0.905609   -0.083927
C       -4.117131    0.451583    0.057272
C       -2.367962    2.371030    0.180548
C       -0.536448    1.027817   -0.003665
H       -3.061499   -2.767025   -0.341025
H       -5.148060   -1.406109   -0.113159
H       -5.009831    1.061217    0.144098
H       -2.895802    3.306683    0.279130
N       -0.989444    2.299006    0.126718
N       -1.685477    0.280314   -0.025681
C       -0.125619    3.478191    0.190086
H       -0.323916    4.130089   -0.664683
H       -0.312782    4.024037    1.118263
H        0.911811    3.147426    0.164300
S       -0.201766   -1.963980   -0.312156
C       -0.082620   -2.783327    1.336800
H       -0.884787   -3.518825    1.420343
H        0.883898   -3.291937    1.354556
H       -0.139013   -2.048799    2.140296
Pd       1.252851   -0.068905   -0.221277
C        3.109241   -0.996997   -0.457141
C        3.600288    0.390637   -0.374532
H        3.148564   -1.492092   -1.426547
H        3.332510   -1.652356    0.385586
H        2.633890    1.123398   -0.260627
H        3.979558    0.766251   -1.329959
C        4.484701    0.771297    0.816778
H        4.058081    0.410559    1.757722
H        5.472631    0.316579    0.692107
H        4.616817    1.854809    0.888904

28
Pd-B-t_147, G=-1106.370800 a.u.
C       -4.143797   -1.343602    0.188374
C       -2.816474   -1.774911    0.139696
C       -1.666864   -0.992162    0.050975
C       -4.673213   -0.048048    0.162673
C       -1.527905    0.392928   -0.011688
C       -3.994756    1.165605    0.080099
C       -2.616998    1.388417    0.002398
H       -4.874909   -2.145206    0.256838
H       -2.661156   -2.848894    0.175011
H       -5.756464    0.017096    0.213878
H       -4.612897    2.060884    0.074767
C       -0.607366    2.372212   -0.138552
H        0.203827    3.085416   -0.208844
C       -1.967423    2.637282   -0.080977
H       -2.442176    3.608697   -0.096863
N       -0.336271    1.035038   -0.097464
Cl      -0.147726   -1.933900    0.012463
Pd       1.507755   -0.080174   -0.147961
C        3.339384   -1.021803   -0.211609
C        3.847276    0.354339   -0.256138
H        3.383202   -1.617704   -1.123554
H        3.487596   -1.589083    0.708352
H        2.857592    1.083408   -0.272726
H        4.259106    0.631654   -1.231308
C        4.665049    0.875489    0.927897
H        4.202677    0.604564    1.881427
H        5.665062    0.431225    0.890984
H        4.775580    1.962512    0.889705

28
Pd-B-t_148, G=-1106.407778 a.u.
C       -2.790399   -1.989866    0.157133
C       -1.653387   -1.223546    0.064994
C       -1.685844    0.193818    0.011129
C       -2.976833    0.813347    0.056983
C       -4.145643    0.014211    0.152274
C       -4.054688   -1.357373    0.201332
H       -2.719183   -3.071762    0.195528
C       -3.029095    2.229026    0.003521
H       -5.113131    0.505997    0.185542
H       -4.947627   -1.969176    0.274056
C       -1.864441    2.954582   -0.089197
C       -0.637676    2.264125   -0.128638
H       -3.995413    2.724337    0.036544
H       -1.869187    4.037945   -0.132382
H        0.293941    2.815336   -0.201938
N       -0.536726    0.939183   -0.081032
Cl      -0.087395   -2.066858    0.011725
Pd       1.389927   -0.112742   -0.146527
C        3.266210   -0.946864   -0.225399
C        3.707799    0.455515   -0.267306
H        3.336604   -1.536762   -1.139630
H        3.450357   -1.509901    0.690719
H        2.690482    1.130729   -0.273044
H        4.103369    0.751764   -1.243734
C        4.513335    1.003800    0.913339
H        4.067835    0.713300    1.869193
H        5.529043    0.597667    0.869199
H        4.583036    2.094290    0.877120

28
Pd-B-t_149, G=-746.005651 a.u.
C       -3.981927   -1.601728    0.183105
C       -2.630677   -1.944242    0.124816
C       -1.555448   -1.072121    0.039846
C       -4.593484   -0.339082    0.171920
C       -1.508432    0.314539   -0.009341
C       -4.004096    0.921262    0.098563
C       -2.643315    1.241520    0.017410
H       -4.662171   -2.447016    0.246813
H       -2.372905   -2.999040    0.146981
H       -5.678375   -0.348521    0.228238
H       -4.685822    1.769121    0.104742
C       -0.683311    2.329108   -0.121223
H        0.089618    3.084025   -0.187468
C       -2.057182    2.523131   -0.056916
H       -2.578810    3.470278   -0.062705
N       -0.344619    1.007304   -0.093026
F       -0.322402   -1.684059   -0.003727
Pd       1.483653   -0.125859   -0.152507
C        3.245621   -1.202701   -0.218075
C        3.842479    0.125154   -0.253249
H        3.222183   -1.791478   -1.135772
H        3.327290   -1.783275    0.702177
H        2.866238    0.922074   -0.269953
H        4.255650    0.399028   -1.228537
C        4.671182    0.612039    0.935110
H        4.203509    0.342521    1.886158
H        5.658573    0.140339    0.889198
H        4.812497    1.695610    0.908361

28
Pd-B-t_150, G=-746.039806 a.u.
C       -2.547058   -2.190598    0.144620
C       -1.499339   -1.318013    0.054753
C       -1.648620    0.084962    0.012449
C       -2.980442    0.599206    0.068170
C       -4.073918   -0.302154    0.161800
C       -3.860971   -1.662538    0.198992
H       -2.364084   -3.259367    0.172766
C       -3.128585    2.008884    0.025070
H       -5.081808    0.099238    0.203462
H       -4.699204   -2.347423    0.270382
C       -2.013668    2.811378   -0.066834
C       -0.737676    2.212980   -0.116475
H       -4.124558    2.440851    0.064972
H       -2.094887    3.892079   -0.101978
H        0.152953    2.828414   -0.189459
N       -0.547743    0.898725   -0.078784
F       -0.211638   -1.818414    0.000534
Pd       1.368016   -0.157565   -0.150573
C        3.187798   -1.118953   -0.228776
C        3.706286    0.244023   -0.267278
H        3.195533   -1.708656   -1.146139
H        3.311961   -1.694200    0.690070
H        2.688876    0.978805   -0.275566
H        4.098119    0.539147   -1.245190
C        4.517213    0.773624    0.915250
H        4.071126    0.480833    1.869812
H        5.527051    0.353148    0.862457
H        4.603000    1.862980    0.887009

30
Pd-B-t_151, G=-702.100114 a.u.
C       -2.937203    1.687308    0.090211
C       -1.610372    1.066346    0.014675
C       -4.047185    0.903251    0.164109
C       -1.612443   -0.388474    0.027019
C       -2.799066   -1.198462    0.105478
C       -4.002196   -0.555685    0.173157
C       -2.309438   -2.568336    0.086009
H       -2.901374   -3.471928    0.128955
C       -0.950954   -2.481944    0.002349
H       -5.024340    1.372921    0.219664
H       -4.940572   -1.100556    0.234177
H       -0.215348   -3.272291   -0.036806
N       -0.528928   -1.131281   -0.033492
H       -3.036873    2.765683    0.087504
C       -0.232725    3.058136   -0.088013
H        0.419785    3.327376    0.750803
H        0.305846    3.311268   -1.008822
H       -1.150625    3.648491   -0.034021
N       -0.435630    1.621872   -0.061950
Pd       1.189094    0.040238   -0.151792
C        2.730645   -1.279437   -0.244456
C        3.576530   -0.059318   -0.276953
H        2.655049   -1.865729   -1.160674
H        2.769855   -1.886235    0.661557
H        2.839691    0.885617   -0.270392
H        4.054817    0.094425   -1.249255
C        4.523299    0.183188    0.902977
H        4.007390    0.053002    1.859092
H        5.346926   -0.536260    0.857165
H        4.950009    1.189663    0.872222

32
Pd-B-t_152, G=-741.025128 a.u.
C        3.821061    1.534653    0.180393
C        2.475973    1.825021    0.116589
C        1.341543    0.944885    0.027013
C        4.531213    0.305743    0.180018
C        1.492843   -0.485977   -0.009668
C        4.010368   -0.966430    0.111671
C        2.650934   -1.335092    0.026375
H        4.460347    2.414845    0.243004
H        5.613510    0.390729    0.241325
H        4.722860   -1.790397    0.124215
C        0.763433   -2.555185   -0.115418
H        0.024903   -3.344648   -0.181042
C        2.140305   -2.663667   -0.043690
H        2.726237   -3.573876   -0.040737
N        0.373917   -1.244762   -0.094979
N        0.087530    1.405063   -0.027260
C       -0.181788    2.834321    0.001406
H        0.180847    3.303488    0.928640
H        0.282548    3.358234   -0.847834
H       -1.257323    2.995439   -0.055354
H        2.240854    2.883243    0.137427
Pd      -1.374566   -0.042377   -0.150960
C       -3.135834    0.984790   -0.210244
C       -3.744866   -0.378474   -0.262650
H       -3.230161    1.592825   -1.111577
H       -3.323556    1.554412    0.702739
H       -2.870026   -1.178177   -0.273638
H       -4.216007   -0.595220   -1.227332
C       -4.629304   -0.795190    0.917017
H       -4.126483   -0.594446    1.868451
H       -5.564400   -0.224668    0.898630
H       -4.879513   -1.860920    0.880059

32
Pd-B-t_153, G=-741.046757 a.u.
C        2.409787    2.084769    0.136666
C        1.322561    1.190797    0.043032
C        1.650683   -0.219467    0.012640
C        3.005594   -0.672692    0.075163
C        4.054089    0.273588    0.168740
C        3.733984    1.619568    0.196910
H        2.226998    3.152521    0.162977
C        3.211463   -2.075313    0.037882
H        5.084272   -0.066212    0.216399
H        4.533027    2.354420    0.268463
C        2.139811   -2.937256   -0.054969
C        0.838626   -2.402346   -0.111959
H        4.227988   -2.459237    0.083474
H        2.279679   -4.013296   -0.084828
H       -0.030732   -3.049014   -0.185868
N        0.608493   -1.094252   -0.078921
N        0.017977    1.539568   -0.020010
C       -0.327921    2.944548    0.007232
H        0.116725    3.494816   -0.839303
H       -1.410551    3.059026   -0.051531
H        0.014187    3.435101    0.934312
Pd      -1.274910   -0.021749   -0.149142
C       -3.105444    0.850720   -0.221719
C       -3.631002   -0.552585   -0.278278
H       -3.237524    1.452544   -1.122406
H       -3.339604    1.407173    0.688625
H       -2.715809   -1.288782   -0.280143
H       -4.086197   -0.791387   -1.245719
C       -4.504399   -1.011531    0.894296
H       -4.018671   -0.788552    1.849818
H       -5.464789   -0.484989    0.870412
H       -4.705399   -2.087714    0.854556

36
Pd-B-t_154, G=-780.684356 a.u.
C       -3.933432   -1.354080    0.193996
C       -2.575063   -1.671949    0.133186
C       -1.462652   -0.826668    0.040874
C       -4.578120   -0.111081    0.180494
C       -1.494704    0.568136   -0.011131
C       -4.008180    1.156142    0.100455
C       -2.652172    1.482989    0.014966
H       -4.594878   -2.214436    0.262818
H       -2.363153   -2.736094    0.162651
H       -5.662541   -0.143348    0.240043
H       -4.697647    1.997829    0.104544
N       -0.356415    1.300992   -0.100480
C       -0.717778    2.611393   -0.132661
H        0.039112    3.382451   -0.203601
N       -0.116678   -1.449307   -0.007929
C        0.141320   -2.238076    1.237245
H        0.047088   -1.582843    2.104753
H       -0.559765   -3.075478    1.335094
H        1.156568   -2.633890    1.191325
C        0.010269   -2.328335   -1.212307
H       -0.177439   -1.737947   -2.110630
H        1.025955   -2.724344   -1.245436
H       -0.694622   -3.167344   -1.173408
C       -2.096778    2.775332   -0.065373
H       -2.640265    3.710194   -0.073029
Pd       1.413885    0.121792   -0.150155
C        3.205226   -0.876187   -0.211770
C        3.755797    0.494613   -0.269149
H        3.280709   -1.481229   -1.116209
H        3.386717   -1.438430    0.706116
H        2.814432    1.261366   -0.280300
H        4.183506    0.744195   -1.245006
C        4.610594    0.981756    0.904094
H        4.139284    0.745133    1.862779
H        5.585309    0.484533    0.868446
H        4.778620    2.061530    0.857537

36
Pd-B-t_155, G=-780.725389 a.u.
C       -2.519932   -1.921986    0.155972
C       -1.437247   -1.070460    0.057473
C       -1.653414    0.333969    0.012439
C       -2.988638    0.840637    0.069605
C       -4.074154   -0.065749    0.170747
C       -3.840885   -1.421028    0.212994
H       -2.370920   -2.996453    0.191068
C       -3.163191    2.247529    0.021240
H       -5.086271    0.325625    0.213845
H       -4.668141   -2.118995    0.290273
C       -2.065462    3.070744   -0.077630
C       -0.781938    2.488716   -0.128425
H       -4.167733    2.659268    0.062955
H       -2.164645    4.149820   -0.117090
H        0.101847    3.114142   -0.206559
N       -0.577134    1.178973   -0.085461
N       -0.056954   -1.587769   -0.003514
C        0.265676   -2.364032    1.234027
H       -0.385797   -3.241093    1.326838
H        1.302795   -2.698041    1.180215
H        0.133895   -1.722933    2.106947
C        0.122165   -2.456081   -1.208758
H        1.159774   -2.790265   -1.251646
H       -0.532543   -3.334275   -1.158762
H       -0.113009   -1.881406   -2.105866
Pd       1.295327    0.102614   -0.148791
C        3.159110   -0.739537   -0.224490
C        3.606701    0.671636   -0.282654
H        3.276999   -1.335836   -1.130126
H        3.390290   -1.287947    0.690533
H        2.616285    1.360977   -0.285290
H        4.012009    0.949813   -1.260462
C        4.435792    1.212706    0.885796
H        3.986879    0.946133    1.847440
H        5.440224    0.779348    0.844370
H        4.534132    2.301054    0.838512

26
Pd-B-t_156, G=-682.682781 a.u.
C        2.920494   -1.920244    0.051124
C        1.599237   -1.265250   -0.012666
C        4.040458   -1.156920    0.137285
C        1.631255    0.191932    0.025058
C        2.824278    0.977938    0.116084
C        4.015897    0.313487    0.171570
C        2.348342    2.358084    0.120326
H        2.949746    3.255041    0.178268
C        0.986512    2.290332    0.036163
H        5.013750   -1.635769    0.184238
H        4.964595    0.839358    0.241180
H        0.261032    3.090314    0.011259
N        0.552204    0.946224   -0.022234
H        2.956549   -3.004126    0.026783
O        0.511909   -1.858814   -0.093254
Pd      -1.187260   -0.199744   -0.161013
C       -2.736664    1.095089   -0.232114
C       -3.579315   -0.129813   -0.284636
H       -2.658924    1.696464   -1.138703
H       -2.773941    1.686463    0.684439
H       -2.844216   -1.063920   -0.297374
H       -4.058489   -0.262193   -1.259837
C       -4.525271   -0.391045    0.892681
H       -4.008025   -0.282926    1.850739
H       -5.347373    0.330829    0.861346
H       -4.952788   -1.395880    0.840681

28
Pd-B-t_157, G=-721.629994 a.u.
C       -3.729467   -1.763085    0.175233
C       -2.374428   -2.000219    0.106794
C       -1.289912   -1.068362    0.020828
C       -4.472507   -0.553074    0.182725
C       -1.473979    0.345516   -0.007425
C       -4.000621    0.740425    0.120845
C       -2.657141    1.164699    0.035047
H       -4.341357   -2.662256    0.233996
H       -2.047444   -3.036917    0.117260
H       -5.551665   -0.671781    0.245547
H       -4.746543    1.533937    0.139865
C       -0.795582    2.424796   -0.103141
H       -0.081414    3.236966   -0.165443
C       -2.179966    2.500696   -0.028722
H       -2.783892    3.399021   -0.020532
O       -0.090304   -1.548818   -0.033231
N       -0.367509    1.132075   -0.090557
Pd       1.388509   -0.087253   -0.154803
C        3.084787   -1.210744   -0.218043
C        3.748744    0.115813   -0.259810
H        3.113129   -1.815141   -1.124885
H        3.208349   -1.795950    0.694542
H        2.890574    0.958994   -0.274324
H        4.223573    0.328699   -1.223158
C        4.633036    0.505829    0.928091
H        4.123033    0.304071    1.875140
H        5.557930   -0.080801    0.906276
H        4.901519    1.567087    0.901861

28
Pd-B-t_158, G=-721.651563 a.u.
C       -2.307852   -2.250792    0.132863
C       -1.258111   -1.327634    0.039389
C       -1.615313    0.068348    0.013459
C       -2.980893    0.488990    0.079985
C       -4.000086   -0.487564    0.173381
C       -3.647075   -1.826225    0.197771
H       -2.059975   -3.307408    0.153720
C       -3.219591    1.887028    0.046503
H       -5.039477   -0.176713    0.224264
H       -4.426803   -2.581055    0.269405
C       -2.166172    2.770106   -0.046239
C       -0.850149    2.264472   -0.107031
H       -4.243733    2.249914    0.094822
H       -2.328273    3.842991   -0.073375
H        0.001900    2.934113   -0.180650
N       -0.586217    0.965812   -0.078140
O       -0.001818   -1.702028   -0.022978
Pd       1.295365   -0.125529   -0.152223
C        3.073562   -1.093872   -0.224754
C        3.645648    0.281366   -0.275084
H        3.147127   -1.698754   -1.128734
H        3.251744   -1.665901    0.687215
H        2.740852    1.054799   -0.281896
H        4.102944    0.516530   -1.242072
C        4.518364    0.722665    0.903928
H        4.027440    0.497972    1.856062
H        5.472648    0.185500    0.877689
H        4.730912    1.796559    0.871614

32
Pd-B-t_159, G=-761.268208 a.u.
C        3.964417    1.402147    0.181927
C        2.616572    1.760995    0.123344
C        1.494782    0.929650    0.036157
C        4.584160    0.146239    0.171791
C        1.490244   -0.474917   -0.011665
C        3.985808   -1.106585    0.097711
C        2.621325   -1.403193    0.015932
H        4.644995    2.247736    0.246424
H        5.668869    0.157237    0.229064
H        4.655134   -1.964320    0.103504
O        0.225829    1.473536   -0.012107
N        0.334546   -1.177672   -0.096715
C        0.668026   -2.501502   -0.125006
H       -0.106390   -3.254617   -0.192302
C        2.038652   -2.689766   -0.059174
H        2.567071   -3.633158   -0.064082
C        0.035152    2.907989    0.019381
H        0.519106    3.371606   -0.843982
H       -1.040792    3.056934   -0.034486
H        0.421805    3.319279    0.955284
H        2.432546    2.827837    0.150024
Pd      -1.453873   -0.022753   -0.152049
C       -3.238164    1.012938   -0.215540
C       -3.792879   -0.339254   -0.254544
H       -3.265831    1.604850   -1.131076
H       -3.368628    1.586255    0.703760
H       -2.810600   -1.114402   -0.270951
H       -4.205676   -0.617747   -1.228538
C       -4.615197   -0.844031    0.931507
H       -4.150151   -0.571746    1.883232
H       -5.610001   -0.388071    0.889805
H       -4.739167   -1.929887    0.901512

32
Pd-B-t_160, G=-761.253468 a.u.
C       -4.043255   -0.955420    0.155125
C       -2.653539   -1.285051    0.085668
C       -1.563756   -0.428044    0.015956
C       -4.575365    0.299317    0.166157
C       -1.379782    1.005379   -0.014578
C       -3.882180    1.553118    0.111772
C       -2.551370    1.861276    0.036187
H       -4.727127   -1.798533    0.203139
H       -5.657800    0.371855    0.222863
H       -4.539856    2.419277    0.134959
O       -0.412540   -1.189682   -0.035011
N       -0.146638    1.462077   -0.087516
H       -2.331027    2.921860    0.009599
C        0.097420    2.904903   -0.122915
H        1.171233    3.078963   -0.185130
H       -0.371671    3.375935   -0.996641
H       -0.273363    3.402864    0.782601
C       -0.773608   -2.522199    0.002019
C       -2.116490   -2.626501    0.075108
H       -2.689031   -3.542497    0.117968
H        0.041444   -3.227466   -0.032134
Pd       1.450081    0.008645   -0.152861
C        3.069558   -1.272346   -0.227106
C        3.815388   -0.014342   -0.248108
H        3.010656   -1.850373   -1.149701
H        3.109134   -1.869795    0.684893
H        2.957384    0.892234   -0.255783
H        4.268555    0.211576   -1.217846
C        4.699916    0.348191    0.945398
H        4.196425    0.136857    1.893046
H        5.615535   -0.250752    0.899689
H        4.984973    1.403568    0.928695

32
Pd-B-t_161, G=-761.304766 a.u.
C       -2.553224   -2.008382    0.141872
C       -1.467128   -1.165979    0.051159
C       -1.645411    0.247470    0.010596
C       -2.970904    0.773783    0.066124
C       -4.074919   -0.113260    0.159718
C       -3.863001   -1.470442    0.196075
H       -2.427824   -3.083575    0.173068
C       -3.113953    2.183677    0.023291
H       -5.079688    0.295444    0.201379
H       -4.702506   -2.154280    0.267342
C       -1.998934    2.985521   -0.068786
C       -0.727416    2.381104   -0.118768
H       -4.109574    2.616520    0.063757
H       -2.077656    4.066459   -0.103661
H        0.167943    2.989722   -0.192017
N       -0.548652    1.065469   -0.080862
C        0.099843   -3.028078    0.023067
H       -0.374955   -3.508295   -0.837012
H        1.180079   -3.140964   -0.034969
H       -0.272636   -3.452701    0.959406
O       -0.152916   -1.606821   -0.006463
Pd       1.338892   -0.002869   -0.149976
C        3.185375   -0.903825   -0.227789
C        3.652783    0.484756   -0.269324
H        3.247858   -1.492738   -1.143530
H        3.361637   -1.468280    0.689344
H        2.630126    1.188683   -0.275795
H        4.043852    0.785178   -1.245853
C        4.456498    1.032975    0.910723
H        4.013833    0.737043    1.866113
H        5.473576    0.630257    0.862056
H        4.523128    2.123852    0.879269

30
Pd-B-t_162, G=-988.713401 a.u.
C       -3.253921    1.225613    0.115116
C       -1.863029    0.843719    0.037685
C       -4.234690    0.271059    0.173306
C       -1.590638   -0.574227    0.025148
C       -2.633005   -1.568091    0.087346
C       -3.936562   -1.138979    0.160265
C       -1.946843   -2.839070    0.050392
H       -2.393697   -3.822969    0.078072
C       -0.613357   -2.544701   -0.027541
H       -5.274632    0.575830    0.231466
H       -4.759562   -1.847303    0.208685
H        0.228419   -3.220607   -0.075291
N       -0.395814   -1.158872   -0.043116
H       -3.523723    2.275827    0.127811
C       -0.835725    3.595283   -0.028982
H       -1.906626    3.800473    0.029138
H       -0.330601    4.060101    0.825838
H       -0.428480    4.050194   -0.939613
P       -0.448883    1.800617   -0.040978
Pd       1.293982    0.073510   -0.149344
C        2.780896   -1.340576   -0.257894
C        3.680813   -0.164146   -0.279406
H        2.654704   -1.905770   -1.181076
H        2.771303   -1.950667    0.645991
H        2.994341    0.820915   -0.266590
H        4.164444   -0.026399   -1.251716
C        4.635901    0.022330    0.904434
H        4.112204   -0.090577    1.858517
H        5.424591   -0.734813    0.853840
H        5.109041    1.007871    0.882002

36
Pd-B-t_163, G=-1067.339817 a.u.
C        4.118217    1.136776    0.194827
C        2.775064    1.520252    0.138115
C        1.624821    0.725530    0.046837
C        4.691688   -0.140428    0.176906
C        1.578660   -0.672027   -0.008535
C        4.058543   -1.379163    0.096360
C        2.689694   -1.646876    0.013429
H        4.826002    1.959730    0.263486
H        2.614585    2.595462    0.170332
H        5.776616   -0.167722    0.233421
H        4.709355   -2.251255    0.097803
N        0.401543   -1.354156   -0.097117
C        0.706202   -2.679998   -0.131556
H       -0.084275   -3.416932   -0.201986
C       -0.123910    2.609765    1.485499
H       -0.077112    1.987736    2.383294
H        0.691852    3.339702    1.505745
H       -1.077745    3.146361    1.484667
C        0.031393    2.716701   -1.427384
H        0.175802    2.161725   -2.358145
H       -0.919219    3.255513   -1.488833
H        0.841863    3.442934   -1.307291
C        2.075785   -2.911048   -0.067377
H        2.572727   -3.871510   -0.077569
P       -0.046672    1.542639   -0.012067
Pd      -1.454060   -0.231966   -0.153462
C       -3.288909    0.664237   -0.218090
C       -3.863092   -0.725141   -0.274013
H       -3.410793    1.270500   -1.116625
H       -3.508364    1.226813    0.691341
H       -2.992055   -1.495066   -0.288230
H       -4.333040   -0.927640   -1.242326
C       -4.753918   -1.140033    0.903713
H       -4.251595   -0.962678    1.860296
H       -5.679245   -0.555417    0.891388
H       -5.020736   -2.199619    0.846931

36
Pd-B-t_164, G=-1067.380824 a.u.
C        2.740137    1.764340    0.159686
C        1.609279    0.970624    0.062952
C        1.751369   -0.449049    0.015837
C        3.059374   -1.022852    0.068922
C        4.189171   -0.169336    0.168018
C        4.034023    1.197649    0.212732
H        2.646038    2.846552    0.196416
C        3.174214   -2.435498    0.019657
H        5.179214   -0.614731    0.207895
H        4.900310    1.846886    0.288533
C        2.040554   -3.207754   -0.076847
C        0.785956   -2.566098   -0.123937
H        4.159886   -2.891011    0.058758
H        2.088860   -4.290268   -0.117218
H       -0.122957   -3.155251   -0.200275
N        0.633282   -1.248093   -0.080166
C       -0.116162    2.828055   -1.432481
H        0.073389    2.281835   -2.360136
H       -1.104735    3.293041   -1.496083
H        0.637789    3.613518   -1.314486
P       -0.087189    1.662109   -0.010098
C       -0.282582    2.727104    1.476894
H        0.476317    3.516320    1.499701
H       -1.273993    3.190046    1.459665
H       -0.197033    2.117651    2.380259
Pd      -1.326720   -0.228675   -0.150300
C       -3.218646    0.527046   -0.227493
C       -3.712140   -0.896555   -0.287217
H       -3.376592    1.125459   -1.125781
H       -3.480511    1.074592    0.680033
H       -2.803092   -1.612086   -0.287158
H       -4.161314   -1.122553   -1.260291
C       -4.597561   -1.352486    0.879648
H       -4.116096   -1.152398    1.842551
H       -5.548785   -0.811445    0.856173
H       -4.814628   -2.423253    0.819652

26
Pd-B-t_165, G=-1005.662659 a.u.
C        3.132327   -1.635787    0.095195
C        1.768583   -1.120605    0.020187
C        4.190571   -0.778506    0.165389
C        1.642250    0.306461    0.026321
C        2.759921    1.200579    0.100325
C        4.019670    0.666949    0.169081
C        2.176608    2.530951    0.078257
H        2.702309    3.475330    0.117996
C        0.818978    2.347194   -0.003393
H        5.200229   -1.172579    0.220753
H        4.903672    1.296695    0.226678
H        0.034461    3.088781   -0.042936
N        0.498093    0.988212   -0.034686
H        3.277870   -2.710719    0.093372
S        0.417400   -2.098247   -0.068350
Pd      -1.238446   -0.155136   -0.154131
C       -2.736497    1.239359   -0.241923
C       -3.619599    0.050975   -0.276557
H       -2.625919    1.819334   -1.158362
H       -2.739675    1.840288    0.668545
H       -2.914490   -0.923839   -0.277726
H       -4.100542   -0.086063   -1.250173
C       -4.568529   -0.171058    0.905825
H       -4.046920   -0.058905    1.861029
H       -5.373321    0.569559    0.863879
H       -5.019895   -1.166216    0.871150

28
Pd-B-t_166, G=-1044.620155 a.u.
C       -4.022575   -1.473553    0.186839
C       -2.687776   -1.832634    0.129084
C       -1.524163   -1.023262    0.040029
C       -4.640390   -0.203280    0.175672
C       -1.540151    0.391118   -0.007687
C       -4.035115    1.035648    0.101328
C       -2.660071    1.321562    0.019180
H       -4.712734   -2.313155    0.251909
H       -2.489364   -2.901511    0.155364
H       -5.726319   -0.208516    0.232895
H       -4.695154    1.901871    0.106235
C       -0.704763    2.415689   -0.122062
H        0.073506    3.166137   -0.189417
C       -2.077591    2.609247   -0.055981
H       -2.605963    3.553705   -0.060693
N       -0.378974    1.094848   -0.093392
S        0.003652   -1.867110   -0.011640
Pd       1.435455   -0.040439   -0.150022
C        3.225278   -1.009616   -0.210130
C        3.856374    0.354376   -0.262126
H        3.323841   -1.620298   -1.108668
H        3.415270   -1.582757    0.699637
H        3.011911    1.154112   -0.275929
H        4.345820    0.545290   -1.223944
C        4.755237    0.732869    0.920785
H        4.238312    0.562016    1.870890
H        5.662404    0.118683    0.913742
H        5.056170    1.785439    0.879369

28
Pd-B-t_167, G=-1044.648352 a.u.
C       -2.667373   -2.056253    0.149221
C       -1.525286   -1.265136    0.055900
C       -1.699604    0.156878    0.015178
C       -3.015631    0.723420    0.069834
C       -4.143042   -0.128499    0.164370
C       -3.958331   -1.494877    0.202623
H       -2.553923   -3.135986    0.181217
C       -3.127954    2.135539    0.025723
H       -5.136904    0.308270    0.205295
H       -4.817113   -2.157038    0.275099
C       -1.998571    2.915562   -0.066896
C       -0.741584    2.279667   -0.115957
H       -4.116213    2.587438    0.065990
H       -2.054475    3.998643   -0.102644
H        0.169349    2.866736   -0.189531
N       -0.592119    0.962488   -0.076929
S        0.072097   -2.010225   -0.008956
Pd       1.326347   -0.072264   -0.148011
C        3.172834   -0.910873   -0.221734
C        3.743471    0.485111   -0.275862
H        3.302806   -1.515403   -1.120437
H        3.402124   -1.474966    0.684675
H        2.871338    1.241145   -0.279621
H        4.221341    0.692621   -1.240426
C        4.640705    0.889809    0.899866
H        4.137023    0.702769    1.854197
H        5.565775    0.303039    0.885952
H        4.910384    1.950951    0.856959

32
Pd-B-t_168, G=-1084.265753 a.u.
C       -4.103634   -1.268158   -0.114068
C       -2.763652   -1.651574   -0.210296
C       -1.615158   -0.854393   -0.151587
C       -4.668360    0.003091    0.044511
C       -1.542449    0.534227   -0.017749
C       -4.024582    1.234923    0.141880
C       -2.652969    1.500157    0.112439
H       -4.815998   -2.086748   -0.183423
H       -2.596054   -2.715142   -0.360230
H       -5.753659    0.031876    0.089308
H       -4.668293    2.105064    0.253166
C       -0.663887    2.533563    0.142623
H        0.131283    3.267258    0.184151
C       -2.032391    2.760962    0.212765
H       -2.527212    3.716097    0.323850
N       -0.364617    1.211239    0.007346
S       -0.031540   -1.736624   -0.342764
C        0.060857   -2.641209    1.259780
H        1.016335   -3.170278    1.255367
H        0.016812   -1.946812    2.099135
H       -0.754605   -3.365691    1.308256
Pd       1.463237    0.090275   -0.210117
C        3.290205   -0.813097   -0.429878
C        3.818017    0.572411   -0.332601
H        3.347980   -1.304474   -1.401195
H        3.509174   -1.479205    0.406544
H        2.886258    1.308775   -0.222916
H        4.224218    0.932397   -1.283182
C        4.713484    0.906765    0.865470
H        4.264902    0.564755    1.803289
H        5.680398    0.407852    0.745855
H        4.893648    1.982937    0.940459

32
Pd-B-t_169, G=-1084.305723 a.u.
C       -2.735252   -1.878113   -0.273539
C       -1.600255   -1.097443   -0.166127
C       -1.704065    0.315805   -0.020208
C       -3.008887    0.898048    0.047073
C       -4.154581    0.064764   -0.043699
C       -4.021437   -1.295385   -0.204297
H       -2.642446   -2.950995   -0.415642
C       -3.101668    2.304949    0.197488
H       -5.138553    0.521926    0.006920
H       -4.898260   -1.929338   -0.285581
C       -1.954835    3.060964    0.268818
C       -0.708028    2.409862    0.182986
H       -4.082184    2.769711    0.252334
H       -1.988189    4.138699    0.383239
H        0.211098    2.985537    0.227756
N       -0.574752    1.095600    0.042876
S        0.018267   -1.888236   -0.254023
C        0.157197   -2.621543    1.432137
H       -0.605551   -3.396021    1.536534
H        1.148890   -3.075150    1.494864
H        0.040176   -1.856599    2.200130
Pd       1.344121    0.057854   -0.206888
C        3.213628   -0.722384   -0.483283
C        3.668413    0.693900   -0.418111
H        3.266262   -1.221593   -1.450930
H        3.501845   -1.366012    0.349816
H        2.707039    1.374707   -0.279813
H        4.022289    1.060975   -1.386839
C        4.592948    1.083040    0.741056
H        4.196070    0.733733    1.699354
H        5.576017    0.625921    0.590626
H        4.727874    2.167022    0.796566

26
Pd-B-t_170, G=-1067.894518 a.u.
C       -3.075756   -1.623342    0.181295
C       -1.833844   -1.028402    0.077836
C       -1.669684    0.349150    0.002016
C       -2.821642    1.200069    0.030755
C       -4.094259    0.608074    0.135973
C       -4.209341   -0.777062    0.209228
H       -4.988610    1.225948    0.160292
H       -5.191820   -1.233728    0.290414
C       -0.916211    2.389831   -0.141620
H       -0.174282    3.175305   -0.224651
N       -0.516904    1.073009   -0.102345
C       -2.291401    2.524992   -0.064916
H       -2.848204    3.452918   -0.076037
H       -3.181803   -2.701277    0.239178
Cl      -0.310393   -1.999496    0.031416
Pd       1.251191   -0.068883   -0.151513
C        3.095580   -0.994392   -0.213018
C        3.572723    0.398609   -0.272777
H        3.178705   -1.597992   -1.116889
H        3.283229   -1.546929    0.708692
H        2.589108    1.121429   -0.294470
H        3.996417    0.670251   -1.244620
C        4.389308    0.934571    0.906057
H        3.921625    0.668831    1.858802
H        5.393752    0.498122    0.882283
H        4.489254    2.023518    0.863981

26
Pd-B-t_171, G=-707.520455 a.u.
C       -2.840556   -1.858194    0.173442
C       -1.669192   -1.147383    0.067588
C       -1.635054    0.235939    0.004027
C       -2.847724    0.984955    0.048176
C       -4.063299    0.275511    0.156833
C       -4.048327   -1.114206    0.217320
H       -5.011383    0.806415    0.193656
H       -4.985021   -1.658284    0.300741
C       -1.039806    2.326993   -0.126103
H       -0.364383    3.170594   -0.206862
N       -0.538093    1.047156   -0.101736
C       -2.423109    2.349106   -0.038945
H       -3.049883    3.231411   -0.038044
H       -2.836404   -2.941747    0.221080
F       -0.414537   -1.785456    0.015580
Pd       1.207734   -0.106974   -0.156716
C        2.989174   -1.167108   -0.215909
C        3.536072    0.184855   -0.267089
H        3.008649   -1.768651   -1.124529
H        3.112517   -1.733271    0.708103
H        2.551679    0.975245   -0.293698
H        3.956309    0.459748   -1.238848
C        4.352202    0.702809    0.917238
H        3.882752    0.429751    1.866677
H        5.353035    0.257962    0.886172
H        4.461576    1.790962    0.886927

34
Pd-B-t_172, G=-742.207022 a.u.
C       -2.958185    1.451177    0.116730
C       -1.692439    0.881244    0.034285
C       -1.593743   -0.509055    0.030658
C       -2.725294   -1.372227    0.107396
C       -3.997163   -0.772746    0.190185
C       -4.097724    0.616186    0.193837
H       -3.086305    2.530555    0.122901
H       -4.896311   -1.381661    0.250917
H       -5.078624    1.080145    0.257711
C       -0.805712   -2.557925   -0.017250
H       -0.053321   -3.334942   -0.065639
C       -0.369025    2.451063   -1.277062
H        0.614006    2.927850   -1.349543
H       -0.522903    1.811143   -2.148247
H       -1.140617    3.234247   -1.270286
N       -0.437326   -1.234709   -0.044617
N       -0.422483    1.620585   -0.051675
C       -0.210536    2.461656    1.148974
H        0.773117    2.938840    1.088450
H       -0.976854    3.245211    1.236154
H       -0.249148    1.829455    2.038344
C       -2.181646   -2.696743    0.074200
H       -2.725834   -3.631509    0.111993
Pd       1.190358   -0.048394   -0.151234
C        2.730681   -1.353893   -0.248360
C        3.604529   -0.133933   -0.281248
H        2.693450   -1.950568   -1.160560
H        2.804100   -1.968936    0.650618
H        2.915828    0.814863   -0.265672
H        4.106499   -0.007806   -1.246724
C        4.569210    0.053506    0.894831
H        4.043498   -0.051427    1.849440
H        5.355168   -0.708390    0.855070
H        5.048736    1.038064    0.872813

28
Pd-B-t_173, G=-721.629994 a.u.
C       -3.729463   -1.763087    0.175242
C       -2.374425   -2.000222    0.106783
C       -1.289909   -1.068365    0.020810
C       -4.472503   -0.553076    0.182758
C       -1.473980    0.345512   -0.007451
C       -4.000618    0.740423    0.120883
C       -2.657139    1.164697    0.035061
H       -4.341353   -2.662259    0.234007
H       -2.047442   -3.036921    0.117241
H       -5.551660   -0.671785    0.245597
H       -4.746539    1.533936    0.139928
C       -0.795583    2.424791   -0.103168
H       -0.081414    3.236959   -0.165492
C       -2.179964    2.500694   -0.028708
H       -2.783890    3.399018   -0.020496
O       -0.090302   -1.548816   -0.033256
N       -0.367511    1.132069   -0.090608
Pd       1.388513   -0.087243   -0.154814
C        3.084786   -1.210760   -0.218011
C        3.748748    0.115787   -0.259783
H        3.113118   -1.815162   -1.124848
H        3.208311   -1.795954    0.694585
H        2.890565    0.958978   -0.274331
H        4.223586    0.328669   -1.223127
C        4.633008    0.505832    0.928130
H        4.122988    0.304076    1.875170
H        5.557912   -0.080783    0.906341
H        4.901474    1.567094    0.901892

30
Pd-B-t_174, G=-722.777906 a.u.
C        2.844944    1.634783    0.165529
C        1.643061    0.956401    0.063396
C        1.626388   -0.435549    0.004400
C        2.821593   -1.204522    0.047231
C        4.048919   -0.513164    0.151990
C        4.044362    0.874404    0.208544
H        4.991506   -1.054082    0.187926
H        4.986227    1.410843    0.288768
C        0.992085   -2.516805   -0.123719
H        0.302239   -3.349101   -0.202880
N        0.516173   -1.227934   -0.099548
O        0.357502    1.532934    0.009483
C        2.375832   -2.561961   -0.038097
H        2.987978   -3.454699   -0.037476
C        0.256285    2.955444    0.031890
H       -0.805221    3.194207   -0.027296
H        0.676945    3.350427    0.963437
H        0.785848    3.386672   -0.825054
H        2.892246    2.717241    0.213283
Pd      -1.206472   -0.033825   -0.155865
C       -3.002681    0.989658   -0.220250
C       -3.526499   -0.381513   -0.272056
H       -3.066591    1.589946   -1.128255
H       -3.170429    1.551658    0.699966
H       -2.554814   -1.152428   -0.293263
H       -3.953450   -0.653499   -1.242022
C       -4.350077   -0.895922    0.910133
H       -3.878881   -0.628140    1.860439
H       -5.348113   -0.444879    0.880610
H       -4.466258   -1.983649    0.878618

30
Pd-B-t_175, G=-722.759411 a.u.
C        2.899895   -1.042843   -0.114163
C        1.705893   -0.343273   -0.030801
C        1.507591    1.049514   -0.002959
C        2.735917    1.758764   -0.071774
C        3.971491    1.087400   -0.157302
C        4.098314   -0.300752   -0.181325
H        2.726632    2.843545   -0.058930
H        4.872986    1.694532   -0.207055
H        5.067919   -0.782943   -0.247690
C        0.055856    2.955833    0.112930
H       -1.009993    3.190850    0.184215
H        0.557584    3.426924    0.976702
H        0.444753    3.452038   -0.793925
C        1.169227   -2.502111   -0.019340
H        0.453238   -3.307780    0.018107
N        0.236375    1.520872    0.080760
O        0.628854   -1.222759    0.028920
C        2.518949   -2.444036   -0.104790
H        3.178460   -3.300165   -0.155782
Pd      -1.209006   -0.010147    0.155380
C       -2.801219   -1.342555    0.234831
C       -3.557624   -0.085566    0.264807
H       -2.756566   -1.929486    1.152202
H       -2.860474   -1.938985   -0.676609
H       -2.735956    0.846627    0.271865
H       -4.028318    0.123388    1.230214
C       -4.456740    0.256412   -0.924780
H       -3.943725    0.059520   -1.870758
H       -5.359672   -0.363079   -0.886874
H       -4.763341    1.307013   -0.911843

34
Pd-B-t_176, G=-1028.849725 a.u.
C       -3.203875    1.068791    0.141671
C       -1.866224    0.675604    0.053400
C       -1.587119   -0.700040    0.031073
C       -2.607750   -1.699143    0.094154
C       -3.942042   -1.266138    0.182603
C       -4.225835    0.099745    0.205403
H       -3.469624    2.123600    0.161978
H       -4.754615   -1.987780    0.233076
H       -5.259650    0.428724    0.273840
C       -0.568934   -2.648121   -0.042954
H        0.268921   -3.331119   -0.100713
C       -0.630824    2.858026   -1.470956
H        0.211841    3.553762   -1.545710
H       -0.683932    2.274349   -2.394324
H       -1.557648    3.431454   -1.361333
N       -0.351866   -1.289302   -0.051749
C       -0.445369    2.858485    1.406345
H        0.399037    3.555250    1.371466
H       -1.379142    3.431051    1.417100
H       -0.378295    2.275268    2.329083
C       -1.916023   -2.950765    0.044168
H       -2.348363   -3.942650    0.068626
P       -0.376313    1.707818   -0.042642
Pd       1.286969   -0.073444   -0.154420
C        2.792921   -1.479756   -0.256476
C        3.671101   -0.279965   -0.279857
H        2.717201   -2.060761   -1.174942
H        2.824813   -2.092730    0.644844
H        2.985150    0.699844   -0.266362
H        4.172290   -0.141033   -1.243633
C        4.623342   -0.086045    0.904718
H        4.091241   -0.206486    1.853761
H        5.421548   -0.835091    0.864668
H        5.086179    0.906547    0.894027

28
Pd-B-t_177, G=-1044.620155 a.u.
C       -4.022591   -1.473517    0.186863
C       -2.687801   -1.832627    0.129088
C       -1.524180   -1.023269    0.040002
C       -4.640390   -0.203234    0.175698
C       -1.540165    0.391114   -0.007708
C       -4.035105    1.035689    0.101348
C       -2.660056    1.321584    0.019184
H       -4.712768   -2.313104    0.251948
H       -2.489411   -2.901507    0.155381
H       -5.726319   -0.208463    0.232929
H       -4.695134    1.901919    0.106257
C       -0.704718    2.415661   -0.122071
H        0.073571    3.166088   -0.189429
C       -2.077544    2.609253   -0.056013
H       -2.605897    3.553721   -0.060743
N       -0.378969    1.094809   -0.093400
S        0.003629   -1.867116   -0.011643
Pd       1.435457   -0.040465   -0.150031
C        3.225302   -1.009599   -0.210128
C        3.856370    0.354405   -0.262104
H        3.323903   -1.620272   -1.108669
H        3.415322   -1.582755    0.699626
H        3.011891    1.154112   -0.275893
H        4.345815    0.545363   -1.223913
C        4.755207    0.732905    0.920822
H        4.238251    0.562076    1.870915
H        5.662369    0.118709    0.913825
H        5.056152    1.785473    0.879402

30
Pd-B-t_178, G=-1045.786150 a.u.
C       -3.029672   -1.505976   -0.237652
C       -1.779210   -0.896498   -0.172998
C       -1.686615    0.488260   -0.004560
C       -2.857030    1.303524    0.120852
C       -4.111970    0.671793    0.070759
C       -4.187181   -0.710200   -0.105799
H       -5.026957    1.253000    0.161582
H       -5.160138   -1.192172   -0.151612
C       -0.976418    2.537533    0.217176
H       -0.251318    3.340018    0.290472
N       -0.548985    1.239822    0.053783
C       -2.357427    2.635485    0.267338
H       -2.933493    3.543380    0.391096
H       -3.118074   -2.578351   -0.389473
S       -0.221060   -1.781217   -0.332528
C       -0.067087   -2.563637    1.327828
H        0.915357   -3.039071    1.382050
H       -0.170074   -1.809956    2.109294
H       -0.849312   -3.320048    1.425048
Pd       1.221649    0.107771   -0.214647
C        3.051717   -0.786188   -0.472882
C        3.581486    0.605714   -0.362001
H        3.128901   -1.262921   -1.450607
H        3.309404   -1.461338    0.346282
H        2.668475    1.343815   -0.230152
H        3.994507    0.972926   -1.307547
C        4.498451    0.909144    0.828149
H        4.050169    0.561000    1.764318
H        5.457924    0.396918    0.698107
H        4.694368    1.982305    0.921636

34
Pd-B-t_179, G=-762.449988 a.u.
C        2.858013   -1.235893   -0.113921
C        1.687911   -0.475199   -0.035859
C        1.627559    0.909741   -0.025207
C        2.859400    1.566230   -0.100515
C        4.060771    0.838071   -0.180710
C        4.082041   -0.555809   -0.188735
H        2.899878    2.650960   -0.097579
H        4.996571    1.384786   -0.237664
H        5.021080   -1.095865   -0.251046
C        0.077483    2.414518   -1.141847
H       -0.921830    2.850916   -1.071250
H        0.811963    3.226006   -1.215770
H        0.140115    1.795486   -2.039072
C        1.077867   -2.617178   -0.006367
H        0.325203   -3.387980    0.038681
N        0.322226    1.568071    0.061811
C        0.232052    2.397722    1.298397
H        0.971309    3.208207    1.290176
H       -0.767636    2.834547    1.360455
H        0.406185    1.766340    2.171986
O        0.585495   -1.305402    0.030670
C        2.424217   -2.619315   -0.092326
H        3.049188   -3.500514   -0.135989
Pd      -1.245666   -0.090112    0.151603
C       -2.807991   -1.421837    0.250985
C       -3.614888   -0.196514    0.271144
H       -2.711586   -1.990520    1.176320
H       -2.827482   -2.027758   -0.656132
H       -2.807833    0.740823    0.260220
H       -4.070949    0.007725    1.244494
C       -4.535179    0.102863   -0.913610
H       -4.032855   -0.085110   -1.866896
H       -5.412276   -0.549654   -0.852091
H       -4.883476    1.139087   -0.899184

28
Pd-B-t_180, G=-741.862734 a.u.
C       -3.670993   -1.910135    0.157380
C       -2.306539   -2.046979    0.088532
C       -1.278207   -1.043216    0.013043
C       -4.502451   -0.750031    0.176344
C       -1.612504    0.348364    0.001017
C       -4.132676    0.568758    0.128538
C       -2.805296    1.074172    0.047790
H       -4.216886   -2.849502    0.205991
H       -1.903438   -3.056081    0.088630
H       -5.568845   -0.949075    0.236703
H       -4.923559    1.313602    0.154038
C       -1.071911    2.498839   -0.074534
H       -0.346402    3.295960   -0.130425
C       -2.422589    2.462802   -0.002801
H       -3.089249    3.313638    0.013451
O       -0.062810   -1.424197   -0.042978
O       -0.556123    1.225789   -0.073544
Pd       1.489351   -0.027927   -0.156796
C        3.118124   -1.205455   -0.227966
C        3.870846    0.073246   -0.259819
H        3.068892   -1.798578   -1.141571
H        3.168719   -1.801994    0.684191
H        3.057364    0.949572   -0.270816
H        4.344502    0.255935   -1.229523
C        4.780650    0.395181    0.929476
H        4.266079    0.229191    1.880540
H        5.659673   -0.256158    0.895477
H        5.125738    1.432116    0.896113

26
Pd-B-t_181, G=-703.381341 a.u.
C       -1.487131    2.416374   -0.074921
C       -2.819967    2.195780    0.017529
C       -3.015562    0.759819    0.078505
C       -1.732147    0.219344    0.014925
C       -4.105224   -0.124000    0.177846
C       -1.388345   -1.139023    0.038900
C       -2.503056   -1.995805    0.139135
C       -3.813767   -1.488159    0.205440
H       -5.127594    0.236196    0.230796
H       -0.884751    3.309177   -0.143837
H       -3.583190    2.962049    0.040145
H       -4.633143   -2.199091    0.281774
O       -0.780637    1.225458   -0.079794
O       -0.132091   -1.560832   -0.027518
H       -2.325377   -3.066698    0.164036
Pd       1.208622   -0.031053   -0.158896
C        2.892955   -1.099572   -0.224754
C        3.617736    0.213638   -0.279596
H        2.907661   -1.715156   -1.124847
H        3.011113   -1.685738    0.688373
H        2.816791    1.062250   -0.296721
H        4.110787    0.372723   -1.244855
C        4.536919    0.539854    0.902249
H        4.013482    0.400194    1.853432
H        5.406294   -0.126181    0.890860
H        4.898658    1.572220    0.857013

26
Pd-B-t_182, G=-1088.135218 a.u.
C        0.940013    2.372732    0.002624
C        2.279067    2.498882    0.080690
C        2.839740    1.162177    0.100426
C        1.742897    0.296192    0.029461
C        4.127793    0.611044    0.168881
C        1.866292   -1.082534    0.023000
C        3.141426   -1.630419    0.090665
C        4.257671   -0.776003    0.162939
H        5.003807    1.248565    0.225037
H        0.119275    3.070520   -0.038173
H        2.821712    3.433261    0.120459
H        5.245498   -1.221915    0.215103
O        0.566380    1.017556   -0.031142
H        3.271287   -2.707180    0.087391
Cl       0.415854   -2.090809   -0.070632
Pd      -1.328304   -0.131507   -0.156854
C       -2.823112    1.256598   -0.239566
C       -3.697978    0.075012   -0.267786
H       -2.688745    1.824915   -1.160873
H       -2.797530    1.852060    0.674727
H       -2.950394   -0.889383   -0.273287
H       -4.167258   -0.084839   -1.243626
C       -4.630084   -0.178974    0.919569
H       -4.112988   -0.037248    1.872807
H       -5.465266    0.527074    0.869176
H       -5.040312   -1.191471    0.891024

26
Pd-B-t_183, G=-727.766494 a.u.
C        1.099044    2.303155    0.043364
C        2.445072    2.309610    0.124349
C        2.892389    0.928887    0.116117
C        1.723607    0.171597    0.026865
C        4.121187    0.250492    0.171989
C        1.720137   -1.208310   -0.009360
C        2.920180   -1.889609    0.044564
C        4.113839   -1.142990    0.135415
H        5.056618    0.795164    0.241846
H        0.342091    3.070455    0.017254
H        3.063779    3.194438    0.183808
H        5.054648   -1.681701    0.177549
O        0.609005    0.985083   -0.019079
H        2.932327   -2.973697    0.016845
F        0.502776   -1.847615   -0.099415
Pd      -1.274486   -0.179145   -0.164027
C       -2.832614    1.115157   -0.228616
C       -3.655967   -0.108119   -0.274413
H       -2.728372    1.704950   -1.140676
H       -2.837864    1.700332    0.693002
H       -2.872535   -1.029581   -0.292778
H       -4.121275   -0.267889   -1.252293
C       -4.579872   -0.411057    0.908409
H       -4.068175   -0.268183    1.864422
H       -5.438073    0.267484    0.868976
H       -4.955860   -1.436089    0.862559

30
Pd-B-t_184, G=-743.031885 a.u.
C       -1.036263   -2.503025    0.006954
C       -2.382255   -2.531275    0.091283
C       -2.848254   -1.157463    0.108442
C       -1.696153   -0.378674    0.029711
C       -4.089705   -0.502654    0.179564
C       -1.675101    1.010015    0.015280
C       -2.908126    1.651892    0.085823
C       -4.092735    0.888161    0.166711
H       -5.017430   -1.060944    0.242211
H       -0.268414   -3.258763   -0.034826
H       -2.988450   -3.425464    0.136728
H       -5.038032    1.418529    0.220405
O       -0.569752   -1.179879   -0.033622
O       -0.425795    1.601652   -0.068076
H       -2.974057    2.733428    0.079595
C       -0.363877    3.042465   -0.095585
H       -0.900426    3.423665   -0.969034
H       -0.787205    3.453175    0.825417
H        0.692598    3.296756   -0.166493
Pd       1.272350    0.028137   -0.156313
C        2.827674   -1.273231   -0.242932
C        3.650108   -0.050767   -0.265324
H        2.732004   -1.847442   -1.165573
H        2.838846   -1.876102    0.666961
H        2.860938    0.875333   -0.266378
H        4.116996    0.131706   -1.238171
C        4.570662    0.234102    0.923932
H        4.057498    0.069333    1.875663
H        5.431708   -0.440185    0.873837
H        4.943868    1.261190    0.900487

32
Pd-B-t_185, G=-1047.874663 a.u.
C       -3.919466    1.550426    0.340532
C       -2.577239    1.770672    0.108697
C       -1.512791    0.857278   -0.166753
C       -4.677781    0.346581    0.364677
C       -1.745064   -0.543270   -0.141029
C       -4.229721   -0.941085    0.211868
C       -2.885333   -1.352829    0.007382
H       -4.501195    2.451359    0.521430
H       -2.286777    2.816438    0.125870
H       -5.743732    0.470896    0.534805
H       -4.965358   -1.738756    0.273521
C       -1.088404   -2.671461   -0.236465
H       -0.322785   -3.424616   -0.344100
C       -2.429380   -2.714898   -0.067171
H       -3.042766   -3.602201    0.003189
O       -0.650919   -1.370037   -0.281293
P        0.090167    1.438941   -0.718520
C        0.278734    3.144451   -0.000351
H        1.316342    3.445119   -0.172367
H       -0.357742    3.865215   -0.523448
H        0.078038    3.181990    1.074411
Pd       1.496154   -0.224321    0.034974
C        3.189390    0.808556    0.390158
C        3.928326   -0.470293    0.725697
H        3.026981    1.503274    1.215943
H        3.520352    1.318553   -0.516770
H        3.206320   -1.348044    0.660045
H        4.213832   -0.484182    1.783718
C        5.110773   -0.802919   -0.194331
H        4.801315   -0.821988   -1.244593
H        5.895626   -0.047816   -0.084352
H        5.541028   -1.777570    0.054583

34
Pd-B-t_186, G=-1049.115038 a.u.
C        3.029040   -1.352979    0.058550
C        1.835537   -0.620987    0.015511
C        1.747270    0.768041    0.065507
C        2.970830    1.449073    0.166882
C        4.187678    0.749273    0.212872
C        4.234550   -0.644197    0.160080
H        2.986830    2.534365    0.210992
H        5.112945    1.311140    0.291399
H        5.185876   -1.165511    0.196854
C        0.103445    2.701711   -1.424934
H       -0.862563    3.212431   -1.484399
H        0.893644    3.450189   -1.304587
H        0.268754    2.150482   -2.354202
C        1.292791   -2.770716   -0.104141
H        0.564475   -3.562910   -0.180705
C       -0.071415    2.593458    1.488130
H        0.723296    3.346221    1.518396
H       -1.040384    3.101671    1.469743
H       -0.014779    1.974446    2.387194
O        0.759855   -1.479748   -0.084374
C        2.639701   -2.745251   -0.021225
H        3.289777   -3.608971   -0.016655
P        0.095313    1.533976   -0.005047
Pd      -1.285589   -0.294833   -0.157880
C       -3.089766    0.609455   -0.229227
C       -3.738835   -0.753106   -0.295472
H       -3.170900    1.227137   -1.124837
H       -3.278998    1.178555    0.683138
H       -2.921080   -1.558038   -0.306801
H       -4.216928   -0.910418   -1.268453
C       -4.668733   -1.104328    0.873659
H       -4.161350   -0.978589    1.835750
H       -5.545622   -0.449496    0.861521
H       -5.017008   -2.138705    0.801696

28
Pd-B-t_187, G=-1064.844991 a.u.
C       -3.993898   -1.604867    0.175736
C       -2.645798   -1.885777    0.117212
C       -1.511203   -1.017988    0.034332
C       -4.688897   -0.365015    0.172391
C       -1.670618    0.389986    0.000228
C       -4.162526    0.900958    0.107809
C       -2.788329    1.245831    0.029508
H       -4.634159   -2.481755    0.234152
H       -2.387020   -2.941242    0.136214
H       -5.771628   -0.436674    0.228080
H       -4.859127    1.735017    0.116776
C       -0.925144    2.486363   -0.100293
H       -0.123218    3.206095   -0.162009
C       -2.271811    2.586556   -0.036733
H       -2.852295    3.498458   -0.035823
O       -0.538383    1.168825   -0.079247
S        0.028540   -1.785104   -0.019736
Pd       1.526776    0.001639   -0.151158
C        3.264297   -1.017201   -0.218852
C        3.959447    0.311077   -0.261326
H        3.287066   -1.623667   -1.124846
H        3.385229   -1.605449    0.692314
H        3.145229    1.140799   -0.272773
H        4.442869    0.479892   -1.229432
C        4.875878    0.639329    0.923755
H        4.357968    0.495454    1.877197
H        5.749473   -0.019752    0.906159
H        5.229947    1.672985    0.874420

26
Pd-B-t_188, G=-1026.362962 a.u.
C        1.024847    2.368581    0.011322
C        2.371892    2.436997    0.096932
C        2.872312    1.076511    0.110339
C        1.743530    0.257875    0.028610
C        4.131824    0.459445    0.180940
C        1.715946   -1.134293    0.008508
C        2.995056   -1.715491    0.080727
C        4.161676   -0.935024    0.164105
H        5.044999    1.042689    0.245905
H        0.237705    3.104599   -0.028914
H        2.952735    3.348146    0.145344
H        5.120603   -1.444171    0.217262
O        0.598534    1.046530   -0.033074
H        3.074288   -2.798525    0.071206
S        0.200364   -2.034670   -0.097622
Pd      -1.268285   -0.099930   -0.159687
C       -2.820763    1.313650   -0.228361
C       -3.603395    0.081257   -0.258289
H       -2.741191    1.895167   -1.145965
H       -2.838332    1.902734    0.688760
H       -2.799323   -0.892399   -0.273715
H       -4.074458   -0.121178   -1.224518
C       -4.499391   -0.253887    0.934674
H       -3.980603   -0.062504    1.878477
H       -5.397375    0.372973    0.899729
H       -4.813232   -1.301982    0.921538

30
Pd-B-t_189, G=-1066.027781 a.u.
C       -0.953479   -2.500798    0.411956
C       -2.296628   -2.615756    0.395765
C       -2.836904   -1.293271    0.151737
C       -1.730148   -0.445291    0.038696
C       -4.116274   -0.734898    0.013264
C       -1.802109    0.919524   -0.208506
C       -3.086347    1.453099   -0.359743
C       -4.221405    0.632227   -0.239835
H       -5.005081   -1.352398    0.093445
H       -0.141362   -3.195137    0.556395
H       -2.851960   -3.532166    0.540177
H       -5.203242    1.078850   -0.359197
O       -0.563102   -1.170322    0.198438
H       -3.205343    2.509883   -0.578212
S       -0.304218    1.892711   -0.377373
C       -0.230421    2.757106    1.249116
H        0.687703    3.349646    1.245634
H       -1.091236    3.423017    1.332977
H       -0.216629    2.042111    2.072730
Pd       1.307327   -0.034922   -0.206925
C        2.806148   -1.461959   -0.181603
C        3.654415   -0.300862   -0.446623
H        2.604344   -2.155997   -0.997654
H        2.849937   -1.913504    0.810349
H        2.883096    0.673154   -0.535466
H        4.041571   -0.268689   -1.469455
C        4.663814    0.141301    0.614152
H        4.225780    0.120660    1.616170
H        5.516402   -0.545451    0.595898
H        5.037288    1.149106    0.414961

32
Pd-B-t_190, G=-757.482000 a.u.
C       -2.408749    2.203339    0.131285
C       -1.571880    3.266402    0.085371
C       -0.266078    1.422353   -0.033263
H       -1.782169    4.324656    0.114718
N       -0.273067    2.767440   -0.014740
N       -1.594307    1.072760    0.057585
C        0.917666    3.613445   -0.090317
H        0.863082    4.254743   -0.973907
H        0.992218    4.232274    0.807729
H        1.792503    2.968284   -0.162067
H       -3.482870    2.164998    0.208038
C       -1.972831   -0.286385    0.064410
C       -3.300108   -0.700465    0.153523
N       -0.947575   -1.159607   -0.022690
C       -3.568243   -2.067348    0.151508
H       -4.105526    0.020409    0.222483
C       -1.217628   -2.478321   -0.024077
C       -2.512716   -2.974879    0.061308
H       -4.593843   -2.415837    0.219796
H       -0.360885   -3.136897   -0.096353
H       -2.682723   -4.045462    0.056619
Pd       0.979598   -0.263586   -0.148544
C        2.298224   -1.868696   -0.272198
C        3.288746   -0.785257   -0.295581
H        2.127452   -2.417447   -1.198233
H        2.251083   -2.480384    0.629631
H        2.667314    0.288961   -0.270355
H        3.770088   -0.655488   -1.269375
C        4.257680   -0.652724    0.881409
H        3.735169   -0.754311    1.837251
H        5.009572   -1.445846    0.815610
H        4.778168    0.309368    0.870066

34
Pd-B-t_191, G=-833.694072 a.u.
C       -2.442767    1.630926    0.075219
C       -1.852348    2.867970    0.039044
C       -0.152126    1.352428   -0.059693
H       -2.286207    3.855473    0.063425
N       -0.477741    2.664408   -0.041977
N       -1.368429    0.731228    0.012865
C        0.494705    3.756235   -0.100866
H        0.306574    4.373862   -0.982861
H        0.418460    4.370699    0.799949
H        1.492012    3.322627   -0.164482
C       -1.526414   -0.643893    0.022498
C       -2.828141   -1.171659    0.099060
N       -0.398629   -1.371237   -0.044052
C       -2.919998   -2.574635    0.104286
C       -0.518602   -2.709927   -0.037522
C       -1.761905   -3.342392    0.035724
H       -3.894894   -3.050001    0.161601
H        0.403789   -3.275376   -0.092454
H       -1.808968   -4.425577    0.038106
C       -3.951252   -0.255054    0.164819
H       -4.950825   -0.673484    0.223666
C       -3.769887    1.093045    0.153551
H       -4.611575    1.774873    0.202600
Pd       1.361896   -0.137128   -0.149676
C        2.918153   -1.508557   -0.246697
C        3.727895   -0.282785   -0.262985
H        2.846642   -2.080454   -1.171679
H        2.953376   -2.116979    0.657843
H        2.947225    0.676712   -0.253453
H        4.198113   -0.085628   -1.230960
C        4.647946    0.001516    0.926523
H        4.133288   -0.175141    1.875682
H        5.514150   -0.666222    0.876342
H        5.013666    1.032388    0.916132

30
Pd-B-t_192, G=-718.955184 a.u.
C       -3.137418    1.032058    0.150892
C       -1.802066   -1.114491    0.083810
C       -2.688198   -2.175096    0.172503
C       -2.761283    2.339971    0.097665
C       -0.875080    1.089192   -0.028477
H       -3.349234    3.244373    0.127647
N       -1.376497    2.354121   -0.011644
N       -1.974761    0.288123    0.072719
C       -0.570672    3.560894   -0.100015
H       -0.838959    4.138389   -0.990802
H       -0.713981    4.184402    0.788548
H        0.476874    3.265500   -0.166101
C       -0.553408   -2.912223    0.014354
H        0.356723   -3.492233   -0.048768
C       -1.871281   -3.338465    0.126897
H       -2.211657   -4.365179    0.171443
H       -4.112042    0.578458    0.236149
H       -3.766256   -2.129920    0.257518
N       -0.512908   -1.544240   -0.011826
Pd       0.899033   -0.064327   -0.148707
C        2.669202   -1.122526   -0.268310
C        3.261675    0.238840   -0.310384
H        2.721117   -1.713141   -1.182460
H        2.856989   -1.706277    0.633663
H        2.373427    1.050268   -0.288025
H        3.704583    0.483312   -1.281697
C        4.163389    0.650825    0.857522
H        3.686383    0.418637    1.815008
H        5.109074    0.100168    0.806509
H        4.391427    1.722369    0.838381

32
Pd-B-t_193, G=-795.161360 a.u.
C       -2.739916    1.095901    0.088318
C       -1.415955   -0.917016    0.025453
C       -2.529168   -1.749932    0.103738
C       -3.806615   -1.106171    0.177481
C       -3.913591    0.270869    0.170344
C       -2.391515    2.436266    0.052429
C       -0.426358    1.261687   -0.059223
H       -4.715460   -1.699762    0.240319
H       -4.884838    0.750196    0.226357
H       -2.998046    3.327461    0.080813
N       -1.000651    2.496424   -0.035890
N       -1.508595    0.443974    0.017643
C       -0.252160    3.741760   -0.096473
H       -0.545008    4.321448   -0.977918
H       -0.433538    4.341079    0.801681
H        0.809052    3.499388   -0.160358
C       -0.569517   -2.891023   -0.009889
H        0.204466   -3.645270   -0.052073
C       -1.944166   -3.065028    0.078957
H       -2.461141   -4.014990    0.120570
N       -0.236882   -1.541353   -0.043549
Pd       1.290110   -0.099798   -0.153984
C        2.971334   -1.277920   -0.246356
C        3.672262    0.030880   -0.270945
H        2.984040   -1.866927   -1.163069
H        3.088432   -1.878904    0.656302
H        2.846642    0.902577   -0.266244
H        4.152430    0.239449   -1.232778
C        4.578332    0.367437    0.917524
H        4.064103    0.173826    1.864154
H        5.478665   -0.255801    0.884996
H        4.890220    1.417375    0.904924

29
Pd-B-t_194, G=-701.755344 a.u.
C       -1.695421    1.167971    0.048767
C       -2.580374    2.262061    0.115848
C       -1.785689    3.413210    0.053983
C       -0.452760    2.974161   -0.047831
N       -0.396424    1.627722   -0.051117
H       -3.659482    2.220287    0.198578
H       -2.122216    4.441972    0.079006
H        0.449286    3.570405   -0.117655
C       -1.907149   -0.244068    0.064939
C       -3.177679   -0.860641    0.160709
N       -0.788483   -1.037033   -0.019396
C       -3.284753   -2.236948    0.168614
H       -4.057908   -0.230572    0.226998
C       -0.904606   -2.378769   -0.011002
C       -2.124753   -3.026227    0.080966
H       -4.262382   -2.705846    0.242200
H        0.024683   -2.932557   -0.081326
H       -2.167913   -4.109647    0.083920
Pd       0.990013    0.036811   -0.154857
C        2.462089   -1.382042   -0.261680
C        3.356856   -0.192276   -0.304762
H        2.396154   -1.976290   -1.174536
H        2.523065   -1.994303    0.640772
H        2.676938    0.791075   -0.289825
H        3.846479   -0.061595   -1.275343
C        4.325601    0.005991    0.865253
H        3.806420   -0.103249    1.822578
H        5.118961   -0.748024    0.818637
H        4.793510    0.995692    0.840182

29
Pd-B-t_195, G=-721.996414 a.u.
C        0.451132    2.952815    0.051368
C        1.730470    3.392003    0.151979
C        2.569852    2.232842    0.171994
C        1.757944    1.138066    0.082266
O        0.441167    1.574144    0.007203
H       -0.514027    3.430546    0.001034
H        2.048813    4.423303    0.206179
H        3.648150    2.226656    0.244441
C        1.966924   -0.300344    0.049097
C        3.255447   -0.848877    0.120170
N        0.867996   -1.091751   -0.053870
C        3.409369   -2.229052    0.084218
H        4.117763   -0.196695    0.202124
C        1.030102   -2.427658   -0.087975
C        2.275937   -3.038828   -0.022049
H        4.400489   -2.668439    0.138241
H        0.122863   -3.015937   -0.171408
H        2.351537   -4.119964   -0.053577
Pd      -1.054371   -0.045296   -0.153922
C       -2.913220    0.830289   -0.260995
C       -3.362170   -0.562861   -0.301820
H       -2.961821    1.414401   -1.180460
H       -3.101186    1.397937    0.651608
H       -2.326549   -1.251859   -0.293322
H       -3.734589   -0.873638   -1.282439
C       -4.171142   -1.118433    0.871103
H       -3.745979   -0.810608    1.830615
H       -5.193860   -0.732482    0.806921
H       -4.219728   -2.210265    0.843799

31
Pd-B-t_196, G=-798.183405 a.u.
C       -3.909238   -1.154463    0.157097
C       -2.558025   -1.533314    0.093265
C       -1.452055   -0.668641    0.018718
C       -4.446506    0.132703    0.160574
C       -1.343643    0.713456   -0.013700
C       -3.806205    1.381737    0.102528
C       -2.443161    1.673057    0.025081
H       -4.625506   -1.970770    0.210393
H       -5.530707    0.176699    0.216739
H       -4.468740    2.244734    0.120353
O       -0.290919   -1.407043   -0.028802
N       -0.155819    1.347848   -0.088885
C       -0.441164    2.691945   -0.101057
H        0.362773    3.414403   -0.158380
C       -0.658236   -2.750420    0.015684
C       -1.998171   -2.871447    0.088868
H       -2.552912   -3.798230    0.135518
H        0.159918   -3.452551   -0.014674
C       -1.801577    2.938958   -0.034105
H       -2.284464    3.906346   -0.028225
Pd       1.545800    0.017729   -0.155644
C        3.241370   -1.156310   -0.231081
C        3.910833    0.142162   -0.254068
H        3.207079   -1.736435   -1.153819
H        3.310222   -1.749440    0.682162
H        2.994544    0.993531   -0.261373
H        4.344856    0.395490   -1.225828
C        4.771948    0.561622    0.937746
H        4.285713    0.318039    1.886611
H        5.725025    0.024384    0.889464
H        4.986458    1.633418    0.919978

27
Pd-B-t_197, G=-683.472115 a.u.
C       -1.110075   -2.667456    0.052072
C       -2.448080   -2.847417    0.164223
C       -3.062503   -1.550994    0.191109
C       -2.066271   -0.615638    0.093304
O       -0.848095   -1.303393    0.006569
H       -0.248309   -3.311043   -0.006902
H       -2.953976   -3.801668    0.222361
H       -4.117913   -1.336077    0.272866
C       -1.944215    0.810689    0.057204
C       -2.908303    1.823608    0.117967
N       -0.684849    1.371632   -0.057805
C       -2.206674    3.042725    0.036783
H       -3.978648    1.686761    0.208981
C       -0.852018    2.719944   -0.069378
H       -2.630191    4.039105    0.052868
H        0.000588    3.382546   -0.152930
Pd       0.895743    0.001782   -0.158135
C        2.570306   -1.212838   -0.266445
C        3.235054    0.094353   -0.305719
H        2.550709   -1.800313   -1.184343
H        2.685085   -1.805029    0.642425
H        2.348283    0.968544   -0.300041
H        3.672476    0.338034   -1.278458
C        4.123622    0.501781    0.870974
H        3.641340    0.267345    1.824481
H        5.069142   -0.049133    0.818066
H        4.350875    1.572132    0.854348

23
Pd-C-c_031, G=-960.925123 a.u.
C       -2.810691   -1.452024    0.016175
H       -3.476793   -2.300525   -0.067400
C       -3.223567   -0.240478    0.357546
H       -4.249277    0.023518    0.584878
F       -2.373429    0.813888    0.457888
Cl      -1.135580   -1.832011   -0.340711
Pd       0.077733    0.488339   -0.062836
C        2.407337   -1.093329    0.619869
C        1.951992   -0.195036   -0.507579
H        2.535277   -0.519807    1.545013
H        1.674288   -1.884060    0.820320
H        1.745513   -0.711144   -1.453218
H        2.609807    0.659115   -0.678951
C        3.758651   -1.753286    0.240719
H        3.664047   -2.366113   -0.661215
H        4.533907   -1.000230    0.068380
H        4.086241   -2.399686    1.060751
C        0.870745    2.429979    0.608098
C        0.546731    2.538675   -0.736179
H        1.898990    2.290267    0.930121
H        0.169918    2.745080    1.378619
H        1.308243    2.477710   -1.508871
H       -0.417351    2.934462   -1.048761

23
Pd-C-c_032, G=-899.173812 a.u.
C       -2.479666   -1.618385    0.097044
H       -3.090569   -2.518861    0.103530
C       -3.103043   -0.477399    0.377805
H       -4.145795   -0.317479    0.615295
F       -2.404175    0.726331    0.392713
S       -0.777564   -1.857210   -0.289918
Pd      -0.081997    0.386954   -0.119326
C        2.548451   -0.808882    0.627630
C        1.831885   -0.192224   -0.566254
H        2.566322   -0.103920    1.469110
H        2.001375   -1.692784    0.972285
H        1.734999   -0.893404   -1.399760
H        2.333148    0.715748   -0.920807
C        3.994089   -1.203508    0.268705
H        4.012110   -1.937582   -0.545324
H        4.579277   -0.333087   -0.052504
H        4.500445   -1.648176    1.133396
C        0.579477    2.383975    0.684066
C        0.236735    2.548755   -0.639599
H        1.614727    2.266870    0.990185
H       -0.133161    2.591576    1.478361
H        0.987530    2.569996   -1.423815
H       -0.757497    2.885601   -0.923086

27
Pd-C-c_033, G=-938.819431 a.u.
C        2.843293    0.946562   -0.154264
H        3.633229    1.674129   -0.315648
C        3.165370   -0.266821    0.278431
H        4.164911   -0.621823    0.500474
F        2.230597   -1.233559    0.493154
S        1.198749    1.461135   -0.608824
C        0.903973    2.803025    0.617861
H       -0.074237    3.229921    0.387065
H        0.925082    2.416306    1.637092
H        1.669284    3.569690    0.477522
Pd      -0.103230   -0.575776   -0.070943
C       -2.549756    0.956311    0.545498
C       -1.911867    0.227210   -0.620188
H       -2.753684    0.265105    1.371194
H       -1.882147    1.732484    0.937902
H       -1.647970    0.876051   -1.460899
H       -2.514045   -0.610270   -0.979974
C       -3.875861    1.614073    0.095794
H       -3.709565    2.342196   -0.705051
H       -4.587641    0.865130   -0.266304
H       -4.334293    2.136314    0.941587
C       -1.102573   -2.425476    0.739079
C       -0.735727   -2.689933   -0.561043
H       -2.123347   -2.153934    0.992276
H       -0.460053   -2.704826    1.571330
H       -1.447538   -2.628300   -1.379232
H        0.214155   -3.168317   -0.790153

27
Pd-C-c_034, G=-570.766694 a.u.
C       -2.280296    1.625628   -0.137909
H       -2.841615    2.563463   -0.129485
C       -2.993968    0.361037   -0.500344
H       -4.058517    0.428808   -0.767712
N       -1.036006    1.570559    0.163010
O       -2.417692   -0.717763   -0.494273
C       -0.341782    2.795223    0.546910
H        0.018169    2.680665    1.574693
H        0.530499    2.922936   -0.100622
H       -0.987481    3.676396    0.479219
Pd      -0.159528   -0.457569    0.085529
C        2.463843    0.591179   -0.716125
C        1.760203    0.075977    0.529735
H        2.554940   -0.206968   -1.462143
H        1.886332    1.395665   -1.190359
H        1.628121    0.841844    1.302537
H        2.269550   -0.786081    0.968097
C        3.872269    1.121275   -0.367850
H        3.822368    1.949537    0.347411
H        4.494433    0.333383    0.069376
H        4.371091    1.483354   -1.272556
C        0.526583   -2.509382   -0.477997
C        0.134942   -2.547338    0.842926
H        1.575612   -2.446220   -0.752050
H       -0.164414   -2.779630   -1.273282
H        0.858864   -2.506001    1.651697
H       -0.876841   -2.836384    1.117887

31
Pd-C-c_035, G=-876.785593 a.u.
C       -2.038570    2.024158   -0.123298
H       -2.559485    2.977992   -0.128097
C       -2.808836    0.810703   -0.378472
H       -3.874798    0.923531   -0.600753
N       -2.268098   -0.357979   -0.355016
C        0.416787    3.467015    0.470413
H        0.828837    3.471128    1.485310
H        1.242603    3.612405   -0.233599
H       -0.300085    4.285695    0.365401
C       -3.097153   -1.517669   -0.654250
H       -2.709052   -2.016349   -1.549831
H       -3.046143   -2.230360    0.176043
H       -4.146377   -1.249718   -0.826016
P       -0.394796    1.852725    0.144769
Pd       0.022226   -0.447159    0.126882
C        2.774997    0.076870   -0.843932
C        2.061186   -0.277337    0.454532
H        2.522907   -0.644470   -1.632112
H        2.449175    1.059085   -1.208830
H        2.194705    0.479360    1.233546
H        2.391728   -1.241735    0.850186
C        4.305509    0.089542   -0.648055
H        4.603144    0.821599    0.110714
H        4.673356   -0.892768   -0.332292
H        4.805610    0.351186   -1.586421
C        0.259632   -2.747665   -0.121672
C       -0.008375   -2.514915    1.199250
H        1.277412   -2.876367   -0.478419
H       -0.530985   -3.002093   -0.821825
H        0.784342   -2.445586    1.938155
H       -1.021732   -2.562449    1.588745

27
Pd-C-c_036, G=-893.731505 a.u.
C       -2.866979    0.961966   -0.447649
H       -3.859807    1.326804   -0.711672
C       -1.892973    1.979553   -0.043737
H       -2.247713    3.011928    0.014338
N       -0.672859    1.691931    0.248930
C        0.197929    2.778084    0.688738
H        0.507824    2.580390    1.720459
H        1.096242    2.792936    0.065481
H       -0.300230    3.751428    0.639279
S       -2.558242   -0.642026   -0.499313
Pd      -0.047209   -0.422790    0.136348
C        2.605974    0.414930   -0.828678
C        1.947104   -0.019309    0.472709
H        2.584678   -0.402476   -1.559502
H        2.061930    1.251589   -1.286716
H        1.930944    0.765474    1.235532
H        2.418831   -0.909991    0.895598
C        4.071981    0.838798   -0.590541
H        4.136046    1.683842    0.103805
H        4.659169    0.013878   -0.173557
H        4.535149    1.140113   -1.535742
C        0.525688   -2.546008   -0.355138
C        0.204555   -2.503312    0.983061
H        1.559808   -2.521043   -0.685284
H       -0.206343   -2.848094   -1.099862
H        0.971512   -2.433354    1.748618
H       -0.794206   -2.754398    1.331137

27
Pd-C-c_037, G=-955.937641 a.u.
C        2.823687    1.199621    0.375220
H        3.823380    1.527207    0.608573
C        1.759200    1.982544    0.087967
H        1.983944    3.053800    0.075790
N        0.475965    1.629089   -0.174581
C       -0.417431    2.697666   -0.586593
H       -0.652244    2.656818   -1.661713
H       -1.367553    2.664906   -0.040804
H        0.031047    3.681159   -0.388852
Cl       2.626714   -0.568114    0.414115
Pd       0.052119   -0.389959   -0.156250
C       -2.684031    0.293169    0.792734
C       -1.942898   -0.068340   -0.490293
H       -2.626433   -0.536279    1.509104
H       -2.204134    1.150276    1.279293
H       -1.987941    0.730538   -1.234963
H       -2.347213   -0.983876   -0.937028
C       -4.164326    0.622810    0.522882
H       -4.261522    1.480508   -0.153476
H       -4.683332   -0.225701    0.060620
H       -4.686964    0.868671    1.454865
C       -0.387234   -2.483840    0.459698
C       -0.062742   -2.481616   -0.884237
H       -1.421730   -2.512215    0.787651
H        0.356577   -2.717584    1.216456
H       -0.830250   -2.507701   -1.651817
H        0.945665   -2.710207   -1.218384

27
Pd-C-c_038, G=-595.567477 a.u.
C        2.945407    0.763580    0.432804
H        3.997551    0.836399    0.654108
C        2.058059    1.724927    0.123075
H        2.443489    2.747572    0.137947
N        0.749130    1.543967   -0.228347
C       -0.049378    2.742319   -0.378459
H       -0.890717    2.564527   -1.055864
H       -0.466147    3.113841    0.573920
H        0.544770    3.559786   -0.815016
F        2.494128   -0.571793    0.429984
Pd       0.206911   -0.423759   -0.128968
C       -2.526623    0.455987    0.678872
C       -1.757692   -0.061669   -0.531109
H       -2.495764   -0.282899    1.489904
H       -2.051824    1.362914    1.068517
H       -1.742279    0.660598   -1.353302
H       -2.186013   -1.001028   -0.900194
C       -3.995804    0.760327    0.329908
H       -4.066188    1.527134   -0.450877
H       -4.512468   -0.135398   -0.036030
H       -4.539391    1.125553    1.209285
C       -0.251205   -2.452207    0.616973
C        0.095114   -2.552571   -0.719047
H       -1.290194   -2.468040    0.932468
H        0.484663   -2.624178    1.398586
H       -0.658540   -2.643731   -1.495604
H        1.112792   -2.795920   -1.014867

35
Pd-C-c_039, G=-630.226715 a.u.
C       -2.606061    0.835079   -0.463190
H       -3.655971    0.975743   -0.744969
C       -1.846911    1.947335   -0.284501
H       -2.229720    2.962693   -0.334490
N       -2.151869   -0.425284   -0.303787
N       -0.444684    1.799100    0.114780
C       -3.009604   -1.519841   -0.687552
H       -2.913646   -2.367366    0.007551
H       -4.071208   -1.225335   -0.678860
H       -2.796032   -1.912087   -1.699573
C       -0.253838    2.344051    1.484729
H        0.787912    2.235712    1.801529
H       -0.521076    3.411365    1.504825
H       -0.904804    1.803515    2.173481
C        0.431986    2.530410   -0.829664
H        0.163237    3.597498   -0.844159
H        1.479525    2.436737   -0.530476
H        0.296036    2.120680   -1.832012
Pd      -0.070253   -0.393371    0.144242
C        2.821701   -0.198548   -0.774599
C        1.975557   -0.194585    0.501927
H        2.719372   -1.160674   -1.295196
H        2.455752    0.559795   -1.479755
H        2.113743    0.749237    1.046838
H        2.310596   -0.998283    1.172554
C        4.315574    0.057875   -0.504996
H        4.468534    1.034908   -0.029729
H        4.730894   -0.703254    0.167096
H        4.899843    0.041420   -1.433648
C        0.231369   -2.549264   -0.229200
C       -0.095013   -2.375992    1.102828
H        1.263095   -2.692464   -0.533302
H       -0.527480   -2.802729   -0.962975
H        0.670892   -2.376338    1.872269
H       -1.120559   -2.471526    1.446241

31
Pd-C-c_040, G=-610.820256 a.u.
C        2.484223    1.362405    0.530645
H        3.439855    1.708022    0.906125
C        1.439320    2.144849    0.190014
H        1.576954    3.223947    0.292375
N        0.233300    1.702441   -0.283206
C       -0.782322    2.715025   -0.484055
H       -1.533465    2.372568   -1.202169
H       -1.314882    2.996973    0.441576
H       -0.340792    3.634683   -0.897530
O        2.305250   -0.037980    0.517639
C        3.415217   -0.737723   -0.044337
H        4.328244   -0.499562    0.516620
H        3.212789   -1.807386    0.051640
H        3.559306   -0.471049   -1.098684
Pd       0.069884   -0.327425   -0.134334
C       -2.781757    0.065611    0.694750
C       -1.941452   -0.331131   -0.515577
H       -2.610683   -0.639097    1.519284
H       -2.472633    1.050031    1.063089
H       -2.076046    0.362030   -1.352047
H       -2.207995   -1.338093   -0.859590
C       -4.285934    0.097194    0.366055
H       -4.501646    0.823665   -0.426805
H       -4.639172   -0.883148    0.022866
H       -4.876298    0.376778    1.247072
C       -0.045748   -2.393277    0.631305
C        0.277449   -2.459438   -0.713181
H       -1.062649   -2.559398    0.973612
H        0.724330   -2.446860    1.396443
H       -0.476647   -2.665437   -1.466643
H        1.307681   -2.571439   -1.040236

35
Pd-C-c_041, G=-916.876563 a.u.
C        0.990237    2.392048    0.056058
H        0.976896    3.488212    0.060227
C        2.198695    1.774290    0.289539
H        3.086624    2.366442    0.488643
N       -0.196781    1.801050   -0.177908
C       -1.310763    2.668448   -0.517482
H       -2.194977    2.452258    0.092615
H       -1.048408    3.722627   -0.349646
H       -1.606549    2.567988   -1.572525
C        2.894137   -0.650346    1.808926
H        2.962372   -1.744449    1.779256
H        3.895867   -0.245119    1.993719
H        2.242200   -0.362134    2.638663
C        3.472587   -0.544870   -0.995084
H        4.458183   -0.136854   -0.742241
H        3.544886   -1.638938   -1.014879
H        3.194706   -0.193174   -1.992962
P        2.184433    0.011094    0.223828
Pd      -0.240288   -0.293690   -0.219466
C       -3.068273   -0.136262    0.839436
C       -2.318725   -0.314397   -0.481236
H       -2.832468   -0.964739    1.522294
H       -2.728599    0.774771    1.348680
H       -2.559351    0.484933   -1.189013
H       -2.595316   -1.268627   -0.950058
C       -4.595340   -0.068108    0.655024
H       -4.876997    0.779534    0.018247
H       -4.977190   -0.979767    0.178701
H       -5.109808    0.048922    1.617245
C       -0.371924   -2.465061    0.309230
C       -0.096103   -2.364401   -1.038477
H       -1.385672   -2.624724    0.661873
H        0.417785   -2.641118    1.033458
H       -0.885209   -2.439468   -1.780097
H        0.918060   -2.458649   -1.414408

31
Pd-C-c_042, G=-933.820563 a.u.
C       -2.406132    1.541244   -0.636018
H       -3.285186    2.045933   -1.017172
C       -1.292753    2.228380   -0.235445
H       -1.365352    3.321759   -0.257038
N       -0.112083    1.721312    0.172620
C        0.871662    2.659741    0.681368
H        1.043122    2.532265    1.760632
H        1.840773    2.549111    0.180178
H        0.540440    3.695695    0.523721
S       -2.381157   -0.215863   -0.664549
C       -3.354989   -0.684390    0.835261
H       -4.381651   -0.329567    0.716306
H       -3.363078   -1.776582    0.912526
H       -2.908826   -0.244524    1.729405
Pd       0.078109   -0.341300    0.076657
C        2.959699    0.075710   -0.640884
C        2.085872   -0.256775    0.566906
H        2.867786   -0.710448   -1.402255
H        2.611075    0.999359   -1.118830
H        2.174678    0.498781    1.352926
H        2.368025   -1.227079    0.994500
C        4.444264    0.231251   -0.262740
H        4.583860    1.043295    0.461180
H        4.836587   -0.687541    0.190412
H        5.055689    0.458322   -1.144652
C        0.383859   -2.430403   -0.646280
C       -0.032068   -2.484845    0.668740
H        1.434209   -2.517137   -0.905536
H       -0.321061   -2.550760   -1.463653
H        0.676903   -2.617484    1.480170
H       -1.074408   -2.658449    0.919951

31
Pd-C-c_043, G=-995.602727 a.u.
C       -2.951339    0.560779   -0.608585
H       -3.974977    0.669898   -0.944256
C       -2.190078    1.595707   -0.274775
H       -2.639525    2.587262   -0.348040
N       -0.824112    1.578053    0.215988
C       -0.860685    1.974980    1.662861
H        0.158828    2.018383    2.050335
H       -1.326064    2.962701    1.777473
H       -1.434022    1.237934    2.227166
C       -0.057118    2.601741   -0.555356
H        0.962520    2.655604   -0.172977
H       -0.039587    2.324839   -1.610950
H       -0.523347    3.590024   -0.448684
Cl      -2.432689   -1.109885   -0.554280
Pd       0.097762   -0.506360    0.117637
C        2.760699    0.401483   -0.816519
C        2.017695    0.123505    0.479857
H        2.898042   -0.523367   -1.387683
H        2.193481    1.084770   -1.459543
H        1.875747    1.017335    1.096201
H        2.506534   -0.645542    1.083313
C        4.144683    1.022848   -0.522547
H        4.051346    1.977873    0.006248
H        4.758080    0.354529    0.090879
H        4.678278    1.206248   -1.460656
C        0.887004   -2.561119   -0.303564
C        0.511107   -2.515959    1.022808
H        1.928163   -2.461399   -0.593455
H        0.215191   -2.945629   -1.067115
H        1.240402   -2.371193    1.814352
H       -0.473448   -2.849805    1.341854

31
Pd-C-c_044, G=-635.241035 a.u.
C        2.979783    0.168703   -0.656342
H        3.976471    0.408266   -1.004016
C        2.534994   -1.035872   -0.329234
H        3.224816   -1.875449   -0.408354
N        1.199421   -1.342935    0.153646
C        1.312573   -1.807093    1.572986
H        0.321512   -2.073048    1.945924
H        1.962763   -2.689530    1.636210
H        1.729730   -1.006567    2.185752
C        0.640204   -2.444624   -0.684025
H       -0.348814   -2.714153   -0.309958
H        0.562783   -2.111973   -1.720612
H        1.288121   -3.329756   -0.635439
F        2.183858    1.276678   -0.580733
Pd      -0.025944    0.552663    0.075077
C       -2.587221   -0.721164   -0.699061
C       -1.822298   -0.302437    0.544832
H       -2.869933    0.155126   -1.292640
H       -1.970928   -1.355143   -1.347448
H       -1.528944   -1.148582    1.175316
H       -2.371742    0.421390    1.152345
C       -3.864211   -1.497693   -0.305342
H       -3.623090   -2.409819    0.251466
H       -4.526063   -0.885504    0.316155
H       -4.416344   -1.786453   -1.205389
C       -1.040366    2.474521   -0.450936
C       -0.620087    2.559511    0.859638
H       -2.075196    2.256201   -0.695424
H       -0.427557    2.861186   -1.262339
H       -1.305367    2.404853    1.688016
H        0.340334    3.003779    1.112858

31
Pd-C-c_045, G=-610.843527 a.u.
C        2.805537    0.244517   -0.595304
H        3.832495    0.475996   -0.909535
C        2.497687   -1.050770   -0.347752
H        3.208354   -1.869957   -0.430681
O        1.989973    1.262028   -0.498007
N        1.145309   -1.405523    0.102213
C        1.198092   -1.951886    1.482637
H        1.635264   -1.202992    2.144557
H        0.192679   -2.207842    1.830144
H        1.823194   -2.857133    1.506672
C        0.552520   -2.417855   -0.803124
H        0.506496   -2.010096   -1.814347
H        1.173525   -3.326298   -0.814727
H       -0.453365   -2.684181   -0.466320
Pd       0.080137    0.525391    0.073838
C       -2.645418   -0.588129   -0.632630
C       -1.776906   -0.236817    0.577415
H       -2.860464    0.314471   -1.220351
H       -2.104364   -1.262840   -1.309619
H       -1.589400   -1.130218    1.188908
H       -2.295405    0.489406    1.218165
C       -3.978294   -1.249045   -0.236715
H       -3.807728   -2.183029    0.312958
H       -4.568679   -0.588883    0.410413
H       -4.584925   -1.485011   -1.119803
C       -0.803668    2.473137   -0.490325
C       -0.390374    2.548601    0.823820
H       -1.848678    2.320319   -0.741303
H       -0.143807    2.786849   -1.293992
H       -1.096204    2.451901    1.643586
H        0.602719    2.913451    1.069149

35
Pd-C-c_046, G=-650.504613 a.u.
C       -2.696946    0.844065   -0.428837
H       -3.739797    0.987408   -0.697339
C       -1.880640    1.875344   -0.220756
H       -2.269268    2.888328   -0.305158
O       -2.288880   -0.455435   -0.284740
N       -0.480934    1.757667    0.160268
C       -0.322543    2.307992    1.542552
H       -0.929941    1.725364    2.236758
H        0.726461    2.253647    1.840790
H       -0.644663    3.357304    1.572899
C       -3.167883   -1.454723   -0.844216
H       -4.178514   -1.322848   -0.446745
H       -3.174142   -1.387275   -1.936198
H       -2.778465   -2.422439   -0.529146
C        0.337436    2.566176   -0.788174
H        1.387539    2.520256   -0.494776
H        0.220112    2.171211   -1.798766
H        0.013313    3.615244   -0.771918
Pd       0.030011   -0.429237    0.166653
C        2.795168   -0.093249   -0.860431
C        2.036351   -0.147604    0.457891
H        2.742793   -1.059127   -1.375776
H        2.352180    0.645709   -1.538880
H        2.087340    0.794820    1.012969
H        2.393914   -0.952989    1.105818
C        4.276667    0.270479   -0.622200
H        4.376047    1.254948   -0.151477
H        4.767028   -0.464402    0.025209
H        4.816231    0.295398   -1.574525
C        0.411393   -2.609053   -0.172860
C        0.068440   -2.434312    1.150831
H        1.448338   -2.723556   -0.471541
H       -0.328869   -2.891282   -0.917388
H        0.822499   -2.398295    1.931439
H       -0.957699   -2.553394    1.490974

39
Pd-C-c_047, G=-956.564196 a.u.
C       -2.691068    0.903340   -0.370739
H       -3.761372    1.010673   -0.566561
C       -1.926548    1.973347   -0.146214
H       -2.378920    2.963804   -0.163295
N       -2.204138   -0.463280   -0.404137
P       -0.150462    1.790316    0.183676
C       -3.047719   -1.284565    0.503424
H       -4.110249   -1.222730    0.227383
H       -2.736680   -2.329503    0.434900
H       -2.925768   -0.935570    1.531127
C       -2.341114   -0.965450   -1.801381
H       -2.028993   -2.011430   -1.838619
H       -3.381700   -0.898985   -2.149836
H       -1.703668   -0.376946   -2.464091
C        0.137848    2.661243    1.780778
H        1.204293    2.634518    2.025082
H       -0.183810    3.706269    1.717813
H       -0.414352    2.160355    2.580182
C        0.691698    2.854911   -1.060708
H        0.325749    3.885266   -0.997876
H        1.769856    2.853530   -0.873696
H        0.511438    2.470005   -2.067909
Pd       0.130878   -0.512785    0.175686
C        2.915827   -0.289174   -0.866971
C        2.178205   -0.297779    0.469267
H        2.674392   -1.188929   -1.447358
H        2.595300    0.563417   -1.478533
H        2.380684    0.607951    1.048729
H        2.470586   -1.153729    1.085404
C        4.442824   -0.220086   -0.665661
H        4.731691    0.687513   -0.123501
H        4.807291   -1.081649   -0.095214
H        4.957770   -0.214087   -1.632283
C        0.414455   -2.865200   -0.025893
C        0.170415   -2.613599    1.290065
H        1.426977   -2.952640   -0.407992
H       -0.380795   -3.166461   -0.702010
H        0.975991   -2.487562    2.006404
H       -0.829138   -2.688669    1.708186

31
Pd-C-c_048, G=-933.826917 a.u.
C       -2.895331    0.496075   -0.585450
H       -3.934656    0.614337   -0.889713
C       -2.209164    1.607092   -0.288622
H       -2.655817    2.600933   -0.335755
N       -0.820707    1.591437    0.176974
C       -0.803852    2.019811    1.603873
H        0.222349    2.038274    1.978562
H       -1.238479    3.025731    1.703444
H       -1.395314    1.315405    2.190672
C       -0.039057    2.554953   -0.636215
H        0.990874    2.600166   -0.277674
H       -0.050905    2.234760   -1.679733
H       -0.481977    3.559834   -0.566210
S       -2.282731   -1.138956   -0.531355
Pd       0.000507   -0.491600    0.102309
C        2.798506    0.351123   -0.750790
C        1.967427    0.118145    0.512075
H        2.894578   -0.584103   -1.318529
H        2.289147    1.054080   -1.423526
H        1.899925    1.038021    1.108427
H        2.446146   -0.639781    1.146331
C        4.208776    0.891134   -0.448498
H        4.159603    1.853858    0.075437
H        4.767845    0.196728    0.190481
H        4.785485    1.039428   -1.369997
C        0.776352   -2.524096   -0.316403
C        0.381456   -2.477521    1.007331
H        1.821360   -2.416631   -0.588555
H        0.114269   -2.914160   -1.083264
H        1.103934   -2.321635    1.802729
H       -0.603709   -2.818697    1.309733

35
Pd-C-c_049, G=-973.489605 a.u.
C        2.648156    1.138204    0.328345
H        3.656196    1.443725    0.596253
C        1.694701    2.056656    0.183697
H        1.939953    3.110204    0.328479
N        0.311892    1.809839   -0.195068
C        0.117084    2.334742   -1.586048
H       -0.927160    2.207535   -1.877063
H        0.371261    3.402077   -1.632031
H        0.757068    1.782144   -2.275607
C       -0.553133    2.582005    0.744102
H       -1.598499    2.460593    0.460282
H       -0.404907    2.214539    1.761103
H       -0.300999    3.650164    0.706226
S        2.415431   -0.587666   -0.012989
C        2.916936   -1.337071    1.589649
H        2.250232   -1.025029    2.394911
H        2.872091   -2.420791    1.458250
H        3.947875   -1.051212    1.810894
Pd      -0.150123   -0.422895   -0.246944
C       -2.831864   -0.145078    1.017698
C       -2.193253   -0.133525   -0.365201
H       -2.731646   -1.135513    1.477340
H       -2.327996    0.559435    1.691037
H       -2.302067    0.830830   -0.872911
H       -2.612891   -0.909117   -1.012242
C       -4.329134    0.222439    0.941103
H       -4.473037    1.228833    0.531959
H       -4.877424   -0.480860    0.305139
H       -4.777885    0.196340    1.939582
C       -0.556099   -2.623734   -0.075384
C       -0.337586   -2.339884   -1.406975
H       -1.562639   -2.733167    0.315057
H        0.242345   -3.003132    0.556319
H       -1.163074   -2.205221   -2.099186
H        0.643867   -2.463970   -1.856977

27
Pd-C-c_050, G=-857.376139 a.u.
C       -2.977194   -0.595467   -0.479838
H       -3.984075   -0.972693   -0.711255
C       -2.823564    0.839500   -0.230715
H       -3.697558    1.483953   -0.282012
O       -2.036160   -1.397655   -0.440573
P       -1.269042    1.362013    0.128246
C       -1.229576    3.169401    0.426718
H       -2.220595    3.611971    0.298164
H       -0.871319    3.359304    1.444928
H       -0.524414    3.636595   -0.269801
Pd       0.083721   -0.552309    0.081710
C        2.437500    1.082866   -0.675367
C        1.894298    0.324443    0.524952
H        2.501809    0.425630   -1.551515
H        1.767256    1.907046   -0.949940
H        1.696033    0.963957    1.390777
H        2.550878   -0.494949    0.829228
C        3.840859    1.650739   -0.369412
H        3.815637    2.337350    0.483603
H        4.551541    0.849782   -0.139841
H        4.219963    2.200211   -1.237178
C        1.089543   -2.569493   -0.452798
C        0.749983   -2.636759    0.871175
H        2.101044   -2.327162   -0.767139
H        0.410285   -2.927824   -1.222906
H        1.475796   -2.444748    1.656512
H       -0.209617   -3.042553    1.182356

23
Pd-C-c_051, G=-874.315389 a.u.
C       -3.059305   -0.298392    0.402689
H       -4.138127   -0.231854    0.604490
C       -2.512564   -1.631516    0.007474
H       -3.202684   -2.474316   -0.037508
O       -2.346174    0.691988    0.496263
S       -0.938100   -1.851639   -0.372505
Pd      -0.061649    0.408074   -0.040058
C        2.452299   -0.945695    0.601310
C        1.855638   -0.132922   -0.533156
H        2.465455   -0.362721    1.530304
H        1.858976   -1.848199    0.795983
H        1.734724   -0.695733   -1.465263
H        2.411153    0.786381   -0.732367
C        3.898972   -1.367831    0.250230
H        3.924853   -1.982148   -0.655647
H        4.539410   -0.494155    0.091400
H        4.321272   -1.954287    1.072305
C        0.598190    2.499683    0.555991
C        0.255515    2.554469   -0.773234
H        1.635242    2.419009    0.870140
H       -0.124981    2.747199    1.329987
H        1.005642    2.506958   -1.557561
H       -0.748573    2.836010   -1.081458

23
Pd-C-c_052, G=-936.541610 a.u.
C       -2.641832   -1.505938    0.139703
H       -3.304514   -2.356529    0.151965
C       -2.922447   -0.207730    0.392712
H       -3.973796   -0.003146    0.642399
O       -2.123877    0.818737    0.380719
Cl      -0.946385   -1.941260   -0.279216
Pd      -0.080756    0.403369   -0.099409
C        2.535561   -0.831297    0.589435
C        1.874898   -0.054020   -0.545682
H        2.554857   -0.220966    1.502679
H        1.945403   -1.724790    0.830270
H        1.801385   -0.652811   -1.463752
H        2.434354    0.860125   -0.777912
C        3.974148   -1.259083    0.242138
H        3.990299   -1.903904   -0.644487
H        4.606380   -0.387892    0.032409
H        4.429311   -1.814256    1.070877
C        0.495247    2.355661    0.670891
C        0.171924    2.489045   -0.672737
H        1.530375    2.315947    0.997595
H       -0.254242    2.540176    1.435120
H        0.943914    2.553528   -1.434009
H       -0.834377    2.771234   -0.968160

23
Pd-C-c_053, G=-576.165488 a.u.
C       -1.976495   -2.110358   -0.038564
H       -2.237756   -3.152529   -0.120694
C       -2.713257   -1.022199    0.248747
H       -3.777853   -1.202123    0.447862
O       -2.296784    0.219622    0.317819
F       -0.586415   -1.901350   -0.305173
Pd      -0.207130    0.312948   -0.086368
C        2.449021   -0.757033    0.494264
C        1.800971    0.222717   -0.479221
H        2.400161   -0.357253    1.516350
H        1.889594   -1.701920    0.501585
H        1.838049   -0.143422   -1.515982
H        2.279303    1.208816   -0.441820
C        3.919452   -1.051404    0.140128
H        4.002259   -1.490320   -0.861111
H        4.520340   -0.134267    0.153904
H        4.361462   -1.755545    0.854937
C       -0.058078    2.280526    0.769827
C       -0.308327    2.402556   -0.595444
H        0.940394    2.429521    1.171062
H       -0.879419    2.303423    1.480525
H        0.489739    2.644940   -1.291436
H       -1.325981    2.521442   -0.956649

27
Pd-C-c_054, G=-591.422095 a.u.
C       -2.766818    0.539296   -0.552291
H       -3.814172    0.579179   -0.876801
C       -2.122020    1.715962   -0.405127
H       -2.507760    2.704104   -0.623726
O       -2.257238   -0.655179   -0.355254
O       -0.731612    1.676394   -0.072557
C       -0.356452    2.649159    0.908304
H       -0.581295    3.652756    0.527221
H       -0.898832    2.484431    1.846436
H        0.719442    2.557056    1.066920
Pd      -0.190107   -0.456469    0.078321
C        2.491091    0.543455   -0.694733
C        1.803632   -0.144437    0.482901
H        2.474010   -0.116935   -1.572625
H        1.932038    1.444082   -0.982489
H        1.806114    0.490469    1.381842
H        2.308652   -1.084439    0.739128
C        3.949622    0.931931   -0.389578
H        4.004644    1.625036    0.458897
H        4.548512    0.049177   -0.134829
H        4.418754    1.419294   -1.252863
C        0.182041   -2.515183   -0.478766
C       -0.151267   -2.469197    0.869591
H        1.215114   -2.617946   -0.798280
H       -0.583041   -2.708120   -1.225441
H        0.613262   -2.531986    1.638781
H       -1.178714   -2.624235    1.185753

31
Pd-C-c_055, G=-897.499214 a.u.
C       -2.699795   -1.060309   -0.551590
H       -3.604273   -1.628025   -0.821037
C       -2.824764    0.298681   -0.365605
H       -3.782383    0.799087   -0.481615
O       -1.623022   -1.766375   -0.445951
C       -1.564113    2.063457    1.660679
H       -1.788298    1.343233    2.451857
H       -0.651895    2.608249    1.926604
H       -2.393316    2.776405    1.583738
C       -1.047947    2.542929   -1.122212
H       -0.910505    2.134402   -2.126825
H       -1.909080    3.221347   -1.130774
H       -0.153955    3.110921   -0.844312
P       -1.334907    1.154776    0.065747
Pd       0.147085   -0.628300    0.088635
C        2.551200    1.067144   -0.626884
C        1.807201    0.507755    0.587830
H        2.829769    0.253353   -1.310560
H        1.889882    1.727386   -1.203274
H        1.514256    1.320322    1.264176
H        2.461734   -0.164520    1.160540
C        3.821092    1.845926   -0.239523
H        3.579591    2.695025    0.411914
H        4.527186    1.205084    0.302906
H        4.336072    2.238008   -1.125423
C        1.442389   -2.493023   -0.497001
C        1.050074   -2.666694    0.795979
H        2.427573   -2.108351   -0.743906
H        0.833260   -2.860820   -1.317818
H        1.707599   -2.425750    1.626413
H        0.116652   -3.169401    1.031589

27
Pd-C-c_056, G=-914.432248 a.u.
C        2.644146   -0.976479   -0.665054
H        3.408556   -1.672178   -0.990888
C        2.816066    0.380810   -0.669103
H        3.808109    0.752382   -0.968019
O        1.945110    1.290968   -0.370880
S        1.049764   -1.639399   -0.279254
C        1.235608   -2.303122    1.435983
H        1.647749   -1.537643    2.095049
H        0.248363   -2.618339    1.785604
H        1.902139   -3.168619    1.400614
Pd      -0.006108    0.508459    0.079436
C       -2.567487   -0.826735   -0.758632
C       -1.861350   -0.299347    0.489521
H       -2.684333   -0.019557   -1.495032
H       -1.949491   -1.592900   -1.243402
H       -1.690926   -1.104259    1.217618
H       -2.468396    0.470304    0.984139
C       -3.953142   -1.419573   -0.444692
H       -3.873554   -2.256492    0.259823
H       -4.613122   -0.668298    0.006317
H       -4.439953   -1.791758   -1.354311
C       -0.906551    2.521685   -0.298167
C       -0.488750    2.478351    1.012451
H       -1.948188    2.369307   -0.564819
H       -0.249836    2.903648   -1.074598
H       -1.188120    2.290907    1.822186
H        0.503654    2.823514    1.286949

27
Pd-C-c_057, G=-976.188406 a.u.
C       -2.854120    1.066862   -0.526587
H       -3.833685    1.329059   -0.901716
C       -1.941751    1.976148   -0.196620
H       -2.170893    3.034561   -0.286121
O       -0.669803    1.683798    0.235549
C       -0.042355    2.760074    0.983933
H       -0.560113    2.895609    1.936755
H        0.990852    2.464725    1.152427
H       -0.071231    3.679239    0.392415
Cl      -2.580272   -0.659868   -0.412986
Pd       0.068796   -0.522627    0.128629
C        2.525677    0.646502   -0.844115
C        2.048576   -0.098776    0.386686
H        2.506891   -0.013532   -1.719111
H        1.869375    1.496932   -1.069009
H        2.018022    0.503722    1.303382
H        2.610995   -1.015457    0.575944
C        3.968073    1.166732   -0.632984
H        4.024247    1.860943    0.212278
H        4.662536    0.342017   -0.443795
H        4.304156    1.694951   -1.530699
C        0.580117   -2.591812   -0.400122
C        0.345922   -2.539827    0.967396
H        1.591299   -2.608140   -0.796611
H       -0.203164   -2.895373   -1.090755
H        1.166078   -2.502521    1.678832
H       -0.627786   -2.793946    1.379682

27
Pd-C-c_058, G=-615.822122 a.u.
C       -3.006314    0.439329   -0.586129
H       -4.019110    0.376995   -0.957999
C       -2.341823    1.551078   -0.296938
H       -2.803346    2.526563   -0.409608
O       -1.023340    1.538730    0.114007
C       -0.633474    2.692615    0.902775
H       -1.152971    2.679129    1.864544
H        0.442856    2.620657    1.049190
H       -0.869098    3.605396    0.348446
F       -2.406806   -0.786761   -0.447142
Pd      -0.040149   -0.541005    0.090462
C        2.345453    0.846773   -0.757590
C        1.870594    0.058254    0.445993
H        2.437754    0.191119   -1.630961
H        1.627638    1.634540   -1.019627
H        1.729995    0.655677    1.355994
H        2.497501   -0.807534    0.669561
C        3.719602    1.495626   -0.462391
H        3.662441    2.188442    0.383869
H        4.474747    0.737212   -0.232738
H        4.056743    2.056341   -1.339711
C        0.641339   -2.545863   -0.466016
C        0.331865   -2.551499    0.887449
H        1.670916   -2.487243   -0.807742
H       -0.086835   -2.873142   -1.205367
H        1.108152   -2.486873    1.644904
H       -0.645993   -2.877924    1.235321

35
Pd-C-c_059, G=-937.156695 a.u.
C       -2.913702    0.540836   -0.370962
H       -3.983914    0.513635   -0.566879
C       -2.242078    1.686612   -0.198663
H       -2.798445    2.619378   -0.248472
O       -2.316135   -0.684921   -0.298843
C       -0.240133    2.655868    1.680922
H       -0.719096    2.119926    2.504442
H        0.826482    2.759766    1.903598
H       -0.680667    3.654918    1.595766
C       -3.142946   -1.805946   -0.682922
H       -4.064624   -1.811328   -0.093796
H       -3.370562   -1.758636   -1.751769
H       -2.566850   -2.704415   -0.465415
C        0.254675    2.812660   -1.176880
H        1.326912    2.942081   -1.000926
H        0.110394    2.368977   -2.165437
H       -0.226734    3.796071   -1.150626
P       -0.462188    1.713249    0.114458
Pd       0.102387   -0.558471    0.155738
C        2.874748   -0.025528   -0.816741
C        2.096072   -0.144453    0.486337
H        2.751223   -0.928753   -1.426394
H        2.494564    0.807952   -1.418889
H        2.164323    0.760873    1.095335
H        2.430644   -0.991154    1.093941
C        4.376819    0.192487   -0.539456
H        4.547275    1.109324    0.035844
H        4.803089   -0.643882    0.025287
H        4.927575    0.277993   -1.482026
C        0.580547   -2.842781   -0.235504
C        0.215178   -2.728399    1.072222
H        1.624947   -2.854485   -0.531927
H       -0.138783   -3.095920   -1.010620
H        0.952406   -2.643655    1.865248
H       -0.813157   -2.876481    1.393498

27
Pd-C-c_060, G=-914.410921 a.u.
C       -2.721670    1.128264   -0.487535
H       -3.710306    1.463679   -0.794172
C       -1.803329    2.074181   -0.270486
H       -1.961723    3.142286   -0.383099
O       -0.475497    1.734420    0.059497
C        0.153296    2.691971    0.921962
H       -0.338821    2.707960    1.900624
H        1.197046    2.400173    1.027684
H        0.099107    3.686690    0.464089
S       -2.481075   -0.603585   -0.352741
Pd      -0.071405   -0.467045    0.115023
C        2.631178    0.444041   -0.765836
C        1.972506   -0.208908    0.446384
H        2.552068   -0.224012   -1.634475
H        2.093541    1.361084   -1.043211
H        2.034317    0.424466    1.343288
H        2.452911   -1.165656    0.685430
C        4.115275    0.784580   -0.531899
H        4.233675    1.485170    0.303967
H        4.693314   -0.115968   -0.292170
H        4.561636    1.244396   -1.422104
C        0.307814   -2.529581   -0.443757
C        0.035267   -2.480302    0.920461
H        1.329964   -2.593301   -0.805306
H       -0.470991   -2.783452   -1.156192
H        0.838874   -2.499794    1.650806
H       -0.960820   -2.693148    1.295907

31
Pd-C-c_061, G=-954.075971 a.u.
C       -2.390998    1.555324   -0.615288
H       -3.299757    2.029070   -0.972333
C       -1.363478    2.322045   -0.244406
H       -1.421967    3.407090   -0.277427
O       -0.149733    1.831115    0.176919
C        0.688559    2.811428    0.843009
H        0.227208    3.108611    1.788389
H        1.647911    2.333520    1.025573
H        0.826063    3.677132    0.189601
S       -2.331462   -0.218500   -0.675531
C       -3.502127   -0.671022    0.671235
H       -4.485759   -0.255872    0.441297
H       -3.571465   -1.761780    0.676985
H       -3.148520   -0.306020    1.636603
Pd       0.144517   -0.466639    0.074924
C        2.876737    0.224762   -0.686190
C        2.152313   -0.383394    0.503369
H        2.828825   -0.455656   -1.544912
H        2.398225    1.161187   -1.002143
H        2.158759    0.246074    1.402968
H        2.538220   -1.371815    0.764698
C        4.358131    0.507408   -0.348846
H        4.451636    1.217259    0.480554
H        4.881298   -0.412221   -0.066888
H        4.866595    0.933624   -1.219639
C        0.423836   -2.559240   -0.554561
C        0.080359   -2.552566    0.789384
H        1.456966   -2.678268   -0.867282
H       -0.326582   -2.718183   -1.324489
H        0.833623   -2.661712    1.564083
H       -0.947806   -2.708020    1.104797

27
Pd-C-c_062, G=-1180.343959 a.u.
C       -3.112679    0.312719   -0.397889
H       -4.191008    0.325707   -0.562131
C       -2.487972    1.567415   -0.092332
H       -3.106027    2.461709   -0.044454
S       -2.353271   -1.157693   -0.526314
P       -0.822792    1.601225    0.187137
C       -0.269303    3.304330    0.571110
H       -1.092229    4.016676    0.470859
H        0.119933    3.338148    1.595331
H        0.543888    3.585819   -0.106932
Pd       0.108696   -0.506340    0.077372
C        2.689951    0.624353   -0.812009
C        2.046069    0.160100    0.486721
H        2.633243   -0.161466   -1.576331
H        2.158472    1.493305   -1.220517
H        1.981608    0.948826    1.241213
H        2.560848   -0.699415    0.923524
C        4.172447    0.996503   -0.588945
H        4.273748    1.803044    0.145243
H        4.747018    0.136394   -0.229180
H        4.620948    1.333704   -1.529184
C        0.891406   -2.710781   -0.163018
C        0.537833   -2.570859    1.148881
H        1.921990   -2.591766   -0.486261
H        0.198365   -3.118884   -0.894513
H        1.270181   -2.330279    1.913965
H       -0.453317   -2.847878    1.499118

31
Pd-C-c_063, G=-1282.255380 a.u.
C       -3.166414   -0.015759   -0.510978
H       -4.210843   -0.180197   -0.751539
C       -2.624782    1.172777   -0.255314
H       -3.292434    2.033862   -0.294995
P       -0.873249    1.472234    0.155788
C       -0.942848    2.325925    1.787039
H        0.067055    2.622095    2.087375
H       -1.570856    3.221210    1.731736
H       -1.345779    1.646858    2.543053
C       -0.366198    2.789989   -1.025932
H        0.650026    3.120397   -0.790946
H       -0.381979    2.402599   -2.048141
H       -1.039597    3.650613   -0.955372
Cl      -2.271753   -1.530887   -0.500994
Pd       0.229142   -0.600928    0.123030
C        2.790311    0.624576   -0.792967
C        2.054075    0.302109    0.498464
H        2.910271   -0.275335   -1.407391
H        2.219224    1.338812   -1.397455
H        1.882064    1.187663    1.115924
H        2.575354   -0.444543    1.104534
C        4.183812    1.216367   -0.490002
H        4.107189    2.142386    0.090558
H        4.800801    0.511662    0.077829
H        4.706482    1.445331   -1.424461
C        1.276062   -2.682559   -0.308920
C        0.901152   -2.694853    1.001713
H        2.287185   -2.419897   -0.605088
H        0.639127   -3.098198   -1.086103
H        1.596063   -2.439766    1.796637
H       -0.052375   -3.112700    1.315921

31
Pd-C-c_064, G=-1220.481585 a.u.
C       -3.052549   -0.082966   -0.560133
H       -4.096802   -0.251283   -0.827870
C       -2.638156    1.187734   -0.335775
H       -3.322925    2.030670   -0.419374
P       -0.924672    1.454079    0.124134
C       -0.941384    2.287109    1.774383
H        0.079479    2.527292    2.087697
H       -1.531283    3.210005    1.737380
H       -1.384250    1.609915    2.509482
C       -0.283620    2.783476   -0.986011
H        0.736173    3.058015   -0.699846
H       -0.274940    2.421616   -2.017684
H       -0.921295    3.672811   -0.926302
S       -2.088651   -1.532602   -0.468780
Pd       0.133390   -0.600616    0.109339
C        2.811613    0.592229   -0.741098
C        2.002132    0.285703    0.520995
H        2.935469   -0.316841   -1.345494
H        2.265003    1.298331   -1.380212
H        1.881098    1.194619    1.123745
H        2.534569   -0.440054    1.151197
C        4.203572    1.173877   -0.433900
H        4.123757    2.110789    0.131562
H        4.798409    0.476096    0.168353
H        4.762542    1.383828   -1.354531
C        1.189656   -2.658831   -0.326264
C        0.792048   -2.683425    0.977477
H        2.200938   -2.375956   -0.601332
H        0.561354   -3.061593   -1.115242
H        1.472013   -2.416712    1.781118
H       -0.166618   -3.102191    1.268179

35
Pd-C-c_065, G=-1260.141695 a.u.
C       -2.864618    0.920030   -0.300557
H       -3.920006    1.056988   -0.529116
C       -2.028249    1.958732   -0.194641
H       -2.420662    2.967961   -0.322264
P       -0.247633    1.761983    0.147348
C        0.037650    2.683892    1.716933
H        1.105756    2.678422    1.955046
H       -0.299127    3.721888    1.625477
H       -0.503466    2.198894    2.533596
C        0.569605    2.798162   -1.136278
H        1.649094    2.816921   -0.960036
H        0.383704    2.381818   -2.129907
H        0.189876    3.824719   -1.098718
S       -2.394495   -0.766066    0.042331
C       -2.958320   -1.605625   -1.491943
H       -2.810054   -2.676825   -1.337567
H       -4.024730   -1.414775   -1.634339
H       -2.387395   -1.265313   -2.357160
Pd       0.181057   -0.532083    0.240679
C        2.888780   -0.188930   -0.995075
C        2.225916   -0.142993    0.377679
H        2.692680   -1.148964   -1.488414
H        2.468726    0.582575   -1.651925
H        2.391676    0.816471    0.876481
H        2.598805   -0.929822    1.041012
C        4.413571    0.015308   -0.887275
H        4.654588    0.985071   -0.437220
H        4.876027   -0.764255   -0.271866
H        4.875539   -0.020397   -1.879652
C        0.650847   -2.862057    0.060642
C        0.402327   -2.615287    1.376888
H        1.663956   -2.887409   -0.328271
H       -0.129872   -3.214354   -0.608228
H        1.206289   -2.427783    2.082360
H       -0.588659   -2.746123    1.803745

23
Pd-C-c_066, G=-1259.540617 a.u.
C       -2.199381   -1.944967    0.003950
H       -2.640323   -2.941563   -0.026860
C       -3.049655   -0.952012    0.282701
H       -4.108725   -1.053641    0.474924
S       -0.481583   -1.918256   -0.327421
Cl      -2.519367    0.738486    0.376139
Pd       0.066161    0.372589   -0.148349
C        2.720709   -0.740422    0.685216
C        2.016434   -0.169487   -0.538592
H        2.699334   -0.017642    1.511571
H        2.189491   -1.631462    1.036522
H        1.961607   -0.890993   -1.358557
H        2.504179    0.742329   -0.901628
C        4.184767   -1.104020    0.371397
H        4.242409   -1.854939   -0.425234
H        4.754788   -0.225481    0.044939
H        4.681003   -1.515880    1.258019
C        0.724747    2.395823    0.617089
C        0.409831    2.530065   -0.716192
H        1.751860    2.266467    0.944197
H        0.004627    2.639181    1.393689
H        1.175828    2.512331   -1.485406
H       -0.569627    2.880157   -1.031182

27
Pd-C-c_067, G=-1237.421096 a.u.
C        2.648124    1.393510    0.513857
C        1.715581    2.289678    0.139045
S        2.290674   -0.344361    0.620731
S        0.065916    2.011766   -0.369003
C        3.241546   -0.996488   -0.813872
H        4.302887   -0.777313   -0.673746
H        3.104013   -2.081128   -0.841225
H        2.881778   -0.547604   -1.741397
H        3.643599    1.693904    0.827900
H        2.000163    3.342821    0.144176
Pd      -0.177829   -0.318886   -0.078289
C       -3.024124    0.507775    0.522793
C       -2.170405   -0.049152   -0.612143
H       -2.966719   -0.147750    1.402830
H       -2.630337    1.480625    0.837463
H       -2.164361    0.620099   -1.478212
H       -2.531761   -1.032358   -0.938516
C       -4.499787    0.661951    0.110162
H       -4.600372    1.344085   -0.742432
H       -4.936332   -0.301693   -0.180990
H       -5.098344    1.065770    0.935780
C       -0.704649   -2.331914    0.821459
C       -0.287066   -2.550949   -0.470330
H       -1.759151   -2.260375    1.068006
H       -0.023279   -2.442620    1.660247
H       -0.996241   -2.660808   -1.284818
H        0.733852   -2.851868   -0.687238

27
Pd-C-c_068, G=-1299.183096 a.u.
C       -2.446842    1.596295   -0.285755
H       -2.981754    2.543159   -0.305438
C       -3.149765    0.470684   -0.385548
H       -4.228932    0.453984   -0.484705
S       -0.674400    1.745447   -0.259713
C       -0.440352    2.777343    1.245666
H        0.631106    2.969949    1.330220
H       -0.961280    3.726181    1.098963
H       -0.809122    2.262866    2.133376
Cl      -2.462906   -1.140036   -0.379602
Pd       0.166393   -0.541801    0.108852
C        2.708958    0.675387   -0.838023
C        2.087392    0.134306    0.436117
H        2.725039   -0.097324   -1.616046
H        2.124284    1.512789   -1.236474
H        1.952397    0.887339    1.220050
H        2.642574   -0.712291    0.846315
C        4.155404    1.148124   -0.566812
H        4.182125    1.943984    0.185262
H        4.784859    0.324522   -0.213751
H        4.595911    1.539215   -1.489492
C        0.966951   -2.629638   -0.262637
C        0.626717   -2.540592    1.067730
H        1.994440   -2.509906   -0.593413
H        0.275153   -3.038219   -0.995540
H        1.372648   -2.346495    1.833195
H       -0.344491   -2.874934    1.424489

29
Pd-C-c_069, G=-1114.545514 a.u.
C        2.367887   -0.552126    0.209712
C        2.213893    0.794907   -0.098799
C        3.331634    1.614335   -0.234435
C        4.600038    1.059217   -0.055474
C        4.744689   -0.295128    0.254486
C        3.621798   -1.113664    0.389416
H        3.208892    2.664869   -0.475167
H        5.474702    1.692509   -0.160091
H        5.733030   -0.720884    0.392370
H        3.702774   -2.168510    0.629688
F        1.262470   -1.352676    0.340655
Cl       0.599034    1.495743   -0.318864
Pd      -1.033181   -0.524109   -0.091515
C       -2.981389    1.473751    0.704658
C       -2.736680    0.540649   -0.460721
H       -3.200650    0.905312    1.615846
H       -2.100163    2.093899    0.908555
H       -2.451903    1.040095   -1.394861
H       -3.559402   -0.154078   -0.641178
C       -4.180429    2.402154    0.384604
H       -3.984944    3.014662   -0.501330
H       -5.094365    1.825293    0.211194
H       -4.355573    3.072649    1.231656
C       -2.194251   -2.274674    0.564702
C       -1.937465   -2.410626   -0.791408
H       -3.161547   -1.933981    0.923365
H       -1.552508   -2.748499    1.304706
H       -2.691075   -2.172883   -1.537079
H       -1.085081   -2.987723   -1.143647

31
Pd-C-c_070, G=-1091.217743 a.u.
C        4.627123   -0.603220    0.337877
C        5.008372    0.695066   -0.079375
C        4.177802    1.724984   -0.461156
C        3.374025   -1.165007    0.464616
C        2.766200    1.718120   -0.521817
C        2.062138   -0.640398    0.222576
C        1.883161    0.708566   -0.228748
H        5.449748   -1.264421    0.599033
H        6.076215    0.895180   -0.097286
H        4.648915    2.659594   -0.751708
H        3.359270   -2.195664    0.808630
H        2.290924    2.639911   -0.847612
F        0.582281    1.086428   -0.411196
S        0.747330   -1.693021    0.508796
Pd      -1.386995   -0.443715   -0.058369
C       -2.606187    1.923645    0.767732
C       -2.890754    0.915858   -0.327678
H       -2.878797    1.511661    1.746483
H       -1.531571    2.166304    0.802023
H       -2.696876    1.289591   -1.341529
H       -3.888264    0.474394   -0.272754
C       -3.382035    3.243972    0.534850
H       -3.100604    3.705139   -0.417473
H       -4.461496    3.064168    0.523149
H       -3.161750    3.952783    1.339311
C       -2.836089   -2.066285    0.180188
C       -2.574721   -1.917506   -1.178692
H       -3.742765   -1.663708    0.622688
H       -2.310728   -2.813171    0.769776
H       -3.267696   -1.387109   -1.825360
H       -1.834804   -2.540050   -1.674609

29
Pd-C-c_071, G=-1052.786713 a.u.
C        2.321279   -0.525804    0.155224
C        2.030186    0.814016   -0.108615
C        3.143638    1.677664   -0.145920
C        4.438406    1.209875    0.067836
C        4.673741   -0.143225    0.328377
C        3.594231   -1.026448    0.372577
H        2.970168    2.730577   -0.347876
H        5.269694    1.908494    0.030555
H        5.681624   -0.510471    0.495322
H        3.723413   -2.085783    0.570936
F        1.276952   -1.438562    0.208049
S        0.398657    1.454701   -0.391211
Pd      -0.889613   -0.496311   -0.152044
C       -3.017252    1.397667    0.737483
C       -2.583511    0.606710   -0.489017
H       -3.187100    0.723715    1.587310
H       -2.218436    2.084173    1.037253
H       -2.338013    1.253578   -1.335835
H       -3.344596   -0.117480   -0.801094
C       -4.306442    2.194838    0.459482
H       -4.160855    2.906739   -0.361340
H       -5.136392    1.532246    0.184961
H       -4.609219    2.762591    1.347013
C       -2.048053   -2.219682    0.711734
C       -1.846829   -2.468387   -0.628471
H       -2.986039   -1.812618    1.077183
H       -1.380346   -2.630272    1.465146
H       -2.617702   -2.269322   -1.366849
H       -1.011448   -3.077351   -0.965885

33
Pd-C-c_072, G=-1092.438579 a.u.
C        2.341821   -0.565595    0.289935
C        2.062055    0.730292   -0.147684
C        3.093647    1.465232   -0.746175
C        4.363977    0.903178   -0.881715
C        4.611617   -0.393249   -0.424600
C        3.592570   -1.144661    0.168103
H        2.893902    2.470682   -1.103662
H        5.158069    1.478341   -1.346304
H        5.599748   -0.829403   -0.530888
H        3.757662   -2.154612    0.528102
F        1.333174   -1.304005    0.859679
S        0.429220    1.456762    0.025842
C        0.437594    1.954084    1.802127
H        1.197393    2.726443    1.937180
H       -0.549460    2.365514    2.024681
H        0.642396    1.095727    2.443103
Pd      -0.939788   -0.592572   -0.007540
C       -3.208921    1.315622    0.128067
C       -2.558690    0.351951   -0.843947
H       -3.521584    0.795374    1.041533
H       -2.504861    2.101902    0.425425
H       -2.110951    0.838361   -1.716438
H       -3.236187   -0.442333   -1.165914
C       -4.445311    1.973974   -0.526973
H       -4.169115    2.529135   -1.429388
H       -5.195763    1.225241   -0.801305
H       -4.907448    2.674952    0.175511
C       -2.168078   -2.403607    0.544595
C       -1.614868   -2.637246   -0.692921
H       -3.195098   -2.065972    0.651784
H       -1.683714   -2.758833    1.451694
H       -2.180664   -2.489103   -1.608364
H       -0.674644   -3.175088   -0.793386

35
Pd-C-c_073, G=-1148.002685 a.u.
C        4.623757    0.849159    0.756907
C        4.206781   -0.337956    1.288833
C        3.086025   -1.121658    0.878356
C        4.011090    1.546399   -0.327751
C        2.018738   -0.770998    0.103959
C        2.765288    1.397302   -0.865748
C        1.659593    0.531118   -0.463722
H        5.551710    1.269175    1.135119
H        4.826954   -0.790813    2.057493
H        3.077258   -2.141176    1.254391
H        4.620242    2.326436   -0.779289
H        2.538496    2.049693   -1.702374
N        0.408266    0.852570   -0.702228
C        0.149526    2.154321   -1.326902
H        0.443126    2.145760   -2.384929
H       -0.913196    2.376474   -1.284365
H        0.688189    2.963460   -0.820434
Cl       0.882815   -2.092818   -0.237608
Pd      -1.235211   -0.505078   -0.211416
C       -2.453095    1.836863    1.106862
C       -2.691843    0.932032   -0.089934
H       -2.503260    1.254792    2.035105
H       -1.452059    2.281475    1.067972
H       -2.620545    1.439374   -1.057832
H       -3.659880    0.427889   -0.031719
C       -3.508762    2.962654    1.158267
H       -3.464780    3.592351    0.262753
H       -4.522440    2.554995    1.235386
H       -3.335068    3.601676    2.030270
C       -2.609113   -1.929105    0.821967
C       -2.790797   -2.072922   -0.538148
H       -3.292872   -1.338374    1.424189
H       -1.942617   -2.589319    1.371288
H       -3.618772   -1.596340   -1.054523
H       -2.269618   -2.847273   -1.096088

35
Pd-C-c_074, G=-787.649333 a.u.
C        4.938032    0.469797    0.301022
C        4.545129   -0.820199    0.525586
C        3.228304   -1.348205    0.421965
C        4.105356    1.558454   -0.088414
C        2.054026   -0.726948    0.128636
C        2.751986    1.635870   -0.288506
C        1.691386    0.650283   -0.168341
H        5.994079    0.696647    0.415993
H        5.310253   -1.538869    0.804313
H        3.122214   -2.414294    0.606094
H        4.635197    2.494158   -0.251955
H        2.409901    2.618323   -0.585573
N        0.416542    0.961911   -0.342517
C        0.085169    2.350418   -0.669222
H        0.532173    2.656966   -1.623767
H       -0.992395    2.455172   -0.764000
H        0.418967    3.043571    0.113402
F        0.987084   -1.591789    0.117736
Pd      -1.115510   -0.568628   -0.169306
C       -3.009117    1.403411    0.920343
C       -2.765844    0.616154   -0.355881
H       -3.233717    0.721066    1.748543
H       -2.114270    1.966310    1.210700
H       -2.514785    1.235420   -1.223781
H       -3.614482   -0.023089   -0.612635
C       -4.188340    2.383707    0.736694
H       -3.983878    3.110757   -0.057024
H       -5.111203    1.852861    0.479499
H       -4.364504    2.936620    1.665099
C       -2.407631   -2.212939    0.581965
C       -2.259262   -2.370310   -0.781805
H       -3.304728   -1.771256    1.005375
H       -1.766857   -2.747028    1.280066
H       -3.029760   -2.054055   -1.478820
H       -1.493443   -3.026603   -1.189684

43
Pd-C-c_075, G=-822.311650 a.u.
C        4.220994   -0.284265   -0.942213
C        3.090640   -0.965899   -0.390782
C        1.933483   -0.479925    0.157922
C        4.579334    1.023500   -0.779258
C        1.548205    0.942163    0.200971
C        3.858080    2.001563   -0.031648
C        2.567354    1.961072    0.410553
H        4.918003   -0.922397   -1.479491
H        3.181821   -2.044690   -0.441342
H        5.531044    1.339405   -1.197406
H        4.400448    2.919166    0.186176
C       -0.116803    2.657512    0.206140
H        0.474723    3.265722   -0.488429
H       -1.166449    2.758434   -0.059023
H        0.010832    3.063700    1.218671
H        2.222550    2.842930    0.941333
C        1.105863   -2.803922    0.376460
H        1.191226   -2.952692   -0.701816
H        1.991707   -3.223692    0.872226
H        0.231771   -3.347092    0.741948
C        0.772750   -1.205912    2.160167
H        0.591717   -0.159816    2.405697
H       -0.080920   -1.796991    2.498744
H        1.678129   -1.551294    2.676055
N        0.270360    1.248121    0.147805
N        0.919516   -1.372943    0.681195
Pd      -1.063446   -0.406576   -0.175101
C       -3.436650    1.279271    0.454630
C       -2.669971    0.743769   -0.749361
H       -3.880816    0.450409    1.019690
H       -2.763788    1.797191    1.149772
H       -2.212098    1.533314   -1.355222
H       -3.317801    0.147361   -1.398912
C       -4.555537    2.248230    0.021584
H       -4.147566    3.117822   -0.506212
H       -5.270029    1.755399   -0.646992
H       -5.106805    2.611655    0.895367
C       -2.467442   -2.140354   -0.028240
C       -1.909528   -2.147439   -1.288523
H       -3.456465   -1.729616    0.147326
H       -2.069357   -2.765221    0.767375
H       -2.436523   -1.737937   -2.144585
H       -1.050610   -2.770975   -1.519712

33
Pd-C-c_076, G=-724.355452 a.u.
C        4.517306   -0.244235    0.347143
C        3.511635   -1.149646    0.417766
C        2.140828   -0.724485    0.203704
C        1.876948    0.747477   -0.088675
C        3.018834    1.645361   -0.149992
C        4.267569    1.162235    0.059196
H        5.544663   -0.558883    0.505646
H        3.678995   -2.200380    0.628618
H        2.866169    2.696170   -0.363750
H        5.119781    1.833493    0.013716
O        1.192067   -1.522699    0.248957
N        0.632906    1.084548   -0.268866
C        0.300893    2.478825   -0.568413
H        0.742314    2.778319   -1.526344
H       -0.778910    2.589334   -0.635647
H        0.673118    3.147455    0.215773
Pd      -0.813803   -0.557760   -0.125750
C       -2.907002    1.282278    0.813626
C       -2.512560    0.524484   -0.447199
H       -3.161721    0.577404    1.614243
H       -2.069571    1.885831    1.187641
H       -2.235171    1.180608   -1.281665
H       -3.308422   -0.145822   -0.784054
C       -4.115021    2.206558    0.551481
H       -3.886424    2.955005   -0.215583
H       -4.985509    1.633870    0.214099
H       -4.393365    2.735588    1.468805
C       -2.048752   -2.300573    0.535127
C       -1.792841   -2.453170   -0.810228
H       -3.002258   -1.918081    0.887259
H       -1.410209   -2.768446    1.280665
H       -2.530885   -2.189467   -1.562166
H       -0.941561   -3.035955   -1.153562

35
Pd-C-c_077, G=-763.264212 a.u.
C        4.448658   -0.835389    0.367715
C        3.159569   -1.352602    0.321050
C        1.891909   -0.748556    0.125556
C        4.879024    0.482337    0.230748
C        1.644885    0.701202   -0.105220
C        4.058180    1.588532    0.007589
C        2.677793    1.680747   -0.135951
H        5.229818   -1.574969    0.537561
H        3.067106   -2.427434    0.457290
H        5.947430    0.667335    0.304827
H        4.576290    2.543718   -0.068561
O        0.874586   -1.527838    0.145221
N        0.355524    1.031373   -0.287423
H        2.332310    2.694248   -0.299944
C        0.017003    2.418497   -0.554079
H        0.289249    3.079612    0.282914
H        0.520181    2.796048   -1.457069
H       -1.056783    2.508519   -0.711632
Pd      -1.000549   -0.555382   -0.158047
C       -3.142988    1.294334    0.821779
C       -2.728063    0.520875   -0.429839
H       -3.339123    0.594054    1.644984
H       -2.320758    1.936422    1.162695
H       -2.524711    1.193538   -1.273371
H       -3.533143   -0.158068   -0.740307
C       -4.395069    2.160412    0.593090
H       -4.222354    2.904485   -0.194302
H       -5.250203    1.546327    0.284917
H       -4.679177    2.697655    1.506229
C       -2.180361   -2.245310    0.627444
C       -1.987853   -2.439367   -0.727414
H       -3.118553   -1.857757    1.012891
H       -1.509262   -2.697547    1.352475
H       -2.766493   -2.208722   -1.448242
H       -1.158049   -3.041084   -1.087792

39
Pd-C-c_078, G=-802.904086 a.u.
C        4.500392   -0.431544   -0.389586
C        3.260167   -1.068253   -0.108355
C        2.017043   -0.546150    0.149532
C        4.817535    0.895099   -0.279532
C        1.594831    0.860732    0.088690
C        3.936362    1.927147    0.137935
C        2.576873    1.906079    0.304996
H        5.300684   -1.108647   -0.676181
H        3.316647   -2.150721   -0.129792
H        5.845827    1.183762   -0.477093
H        4.406782    2.887721    0.336496
O        0.969786   -1.381499    0.450801
N        0.314259    1.144321   -0.070160
H        2.150305    2.845673    0.636097
C       -0.069261    2.552974   -0.170456
H       -1.094986    2.627844   -0.522991
H       -0.014981    3.056522    0.804284
H        0.570225    3.093622   -0.878038
C        1.218737   -2.757656    0.795107
H        1.996004   -2.817562    1.561466
H        0.279078   -3.133850    1.196823
H        1.504451   -3.336411   -0.088497
Pd      -1.105326   -0.467789   -0.125816
C       -3.314822    1.357865    0.632906
C       -2.750238    0.654533   -0.592645
H       -3.676091    0.620482    1.359785
H       -2.538965    1.941273    1.142342
H       -2.366902    1.339669   -1.356150
H       -3.490754   -0.001979   -1.058238
C       -4.477658    2.294247    0.242426
H       -4.145519    3.076244   -0.449652
H       -5.289984    1.740141   -0.240508
H       -4.885843    2.782763    1.133354
C       -2.492244   -2.140460    0.374992
C       -2.078937   -2.299488   -0.931613
H       -3.458056   -1.705444    0.611311
H       -2.006306   -2.668930    1.191678
H       -2.701206   -1.991294   -1.766260
H       -1.246168   -2.951569   -1.184370

43
Pd-C-c_079, G=-1108.943633 a.u.
C        4.205169    0.238738   -1.218762
C        3.188111   -0.604703   -0.663944
C        2.032715   -0.280475   -0.006346
C        4.440634    1.550137   -0.921444
C        1.512582    1.073943    0.223391
C        3.702395    2.353708    0.004680
C        2.460416    2.145204    0.526470
H        4.914171   -0.257952   -1.876492
H        3.374932   -1.664364   -0.818078
H        5.318753    2.014251   -1.362715
H        4.193957    3.273640    0.314682
C       -0.261132    2.622167    0.589667
H        0.237034    3.373270   -0.034538
H       -1.330426    2.686286    0.413553
H       -0.082447    2.872629    1.644047
H        2.101092    2.900801    1.218074
C        1.532163   -3.201636    0.030470
H        1.529155   -3.273165   -1.061276
H        2.545896   -3.382224    0.403591
H        0.881737   -3.989855    0.424332
C        1.131432   -1.605263    2.412391
H        0.851778   -0.638690    2.840151
H        0.489583   -2.372659    2.856920
H        2.175241   -1.823296    2.659193
N        0.212005    1.269073    0.283196
P        0.857292   -1.576942    0.581436
Pd      -1.171349   -0.381458   -0.175827
C       -3.595873    1.304867    0.432159
C       -2.718067    0.896686   -0.747984
H       -4.124676    0.430797    0.832444
H       -2.989515    1.692940    1.261375
H       -2.204241    1.745628   -1.211496
H       -3.308157    0.395915   -1.522217
C       -4.632536    2.372822    0.029389
H       -4.144128    3.286983   -0.327388
H       -5.284160    2.007911   -0.772334
H       -5.264640    2.638818    0.883671
C       -2.688861   -2.046048   -0.220971
C       -2.069076   -2.005780   -1.450083
H       -3.656022   -1.579633   -0.067146
H       -2.365429   -2.739928    0.549617
H       -2.524606   -1.502797   -2.297139
H       -1.236671   -2.663823   -1.681226

33
Pd-C-c_080, G=-1047.317816 a.u.
C        2.187559   -0.637452    0.260704
C        1.842956    0.725628   -0.271078
C        2.919081    1.707111   -0.333582
C        4.150314    1.416107    0.155764
C        4.451745    0.122820    0.721420
C        3.504780   -0.856223    0.781072
H        2.717947    2.701290   -0.708830
H        4.927620    2.173928    0.142089
H        5.452090   -0.065032    1.099348
H        3.731962   -1.833169    1.193981
N        0.606085    0.958038   -0.632254
C        0.233579    2.182627   -1.331297
H        1.079984    2.743717   -1.727672
H       -0.416622    1.905825   -2.165669
H       -0.346353    2.824775   -0.658537
S        1.111597   -1.912506    0.159530
Pd      -0.938461   -0.527422   -0.247804
C       -2.507568    1.606858    1.092622
C       -2.510757    0.825298   -0.214121
H       -2.641066    0.926818    1.943289
H       -1.541600    2.105296    1.246840
H       -2.341185    1.455970   -1.092597
H       -3.445843    0.276887   -0.357743
C       -3.630656    2.665020    1.114438
H       -3.512140    3.389306    0.300740
H       -4.615944    2.198456    1.008474
H       -3.617398    3.214328    2.061713
C       -2.361524   -2.054090    0.627381
C       -2.370030   -2.203833   -0.740378
H       -3.139315   -1.494019    1.137360
H       -1.726708   -2.672834    1.256107
H       -3.149063   -1.760667   -1.353742
H       -1.732174   -2.934852   -1.230519

35
Pd-C-c_081, G=-1086.230360 a.u.
C        4.917687    0.820282    0.097726
C        4.635195   -0.532358    0.055532
C        3.388904   -1.175314    0.102813
C        3.963559    1.846680    0.182198
C        2.070191   -0.704062    0.114282
C        2.585085    1.789028    0.119283
C        1.658234    0.701834   -0.064653
H        5.963384    1.117030    0.099035
H        5.490615   -1.204344    0.016827
H        3.450862   -2.260441    0.133363
H        4.367018    2.850565    0.306586
H        2.111992    2.757397    0.228280
N        0.378782    0.959647   -0.352083
C        0.026660    2.334613   -0.690628
H        0.736907    2.764326   -1.409545
H       -0.960606    2.354132   -1.145741
H       -0.001452    2.991567    0.191952
S        0.841992   -1.910349    0.293640
Pd      -1.116847   -0.544047   -0.142056
C       -3.072727    1.601400    0.739854
C       -2.762922    0.703658   -0.457092
H       -3.298781    0.982084    1.618986
H       -2.191611    2.195590    1.012009
H       -2.538438    1.286982   -1.359458
H       -3.635583    0.079671   -0.691087
C       -4.256493    2.552126    0.483177
H       -4.049631    3.220740   -0.361680
H       -5.168733    1.991680    0.244136
H       -4.465848    3.175514    1.361503
C       -2.536440   -2.035728    0.668692
C       -2.359785   -2.296272   -0.677756
H       -3.401811   -1.485958    1.024993
H       -1.972690   -2.579984    1.420557
H       -3.075654   -1.950178   -1.416875
H       -1.651209   -3.047488   -1.013500

39
Pd-C-c_082, G=-1125.887483 a.u.
C       -4.380169    1.287099   -0.932598
C       -3.963847    0.174350   -1.604512
C       -2.937265   -0.740089   -1.204537
C       -3.858689    1.773278    0.308798
C       -1.924819   -0.583638   -0.297795
C       -2.679832    1.477001    0.926260
C       -1.584413    0.625625    0.464170
H       -5.241430    1.818434   -1.328888
H       -4.520297   -0.112480   -2.492926
H       -2.960016   -1.698533   -1.718138
H       -4.482416    2.505590    0.817118
H       -2.499925    1.982920    1.869664
N       -0.339188    0.854615    0.813886
C       -0.057615    2.032359    1.640339
H       -0.423029    1.887566    2.665825
H        1.015973    2.192268    1.694922
H       -0.520824    2.937650    1.231105
S       -0.820330   -1.999588   -0.103541
C       -1.172596   -2.497930    1.631684
H       -0.514496   -3.342909    1.848574
H       -0.959691   -1.680662    2.322718
H       -2.213117   -2.818120    1.711928
Pd       1.227798   -0.473360    0.077242
C        2.492852    2.061956   -0.829359
C        2.721958    0.946796    0.181326
H        2.504620    1.653164   -1.847847
H        1.505044    2.516922   -0.689972
H        2.689298    1.285908    1.223004
H        3.683556    0.451960    0.015907
C        3.575414    3.154695   -0.713914
H        3.570185    3.616645    0.279874
H        4.575702    2.742915   -0.887581
H        3.402778    3.943330   -1.454105
C        2.551053   -1.669050   -1.278283
C        2.787088   -2.084291    0.014502
H        3.207995   -0.959412   -1.771788
H        1.861326   -2.208611   -1.921751
H        3.634527   -1.715231    0.584014
H        2.290396   -2.962613    0.418164

33
Pd-C-c_083, G=-1109.540856 a.u.
C        2.318486   -0.506209    0.140020
C        1.769409    0.765283   -0.174986
C        2.732843    1.818523   -0.114567
C        4.067223    1.600806    0.208830
C        4.547600    0.322751    0.499075
C        3.646750   -0.741676    0.461251
H        2.412554    2.831901   -0.319143
H        4.742127    2.452956    0.237422
H        5.589022    0.152014    0.751822
H        3.969900   -1.754781    0.679969
N        0.457190    0.961690   -0.529090
C        0.135257    2.303938   -0.979168
H        0.806308    2.624910   -1.790683
H       -0.879437    2.337374   -1.374374
H        0.204332    3.061860   -0.179862
Cl       1.243890   -1.933773    0.107854
Pd      -0.931024   -0.545840   -0.197104
C       -2.695721    1.604252    0.897266
C       -2.565681    0.685513   -0.311379
H       -2.799060    1.005698    1.811671
H       -1.785685    2.200384    1.020205
H       -2.434338    1.234911   -1.248558
H       -3.450125    0.046110   -0.413097
C       -3.909688    2.544046    0.769637
H       -3.820147    3.188348   -0.113210
H       -4.844636    1.978216    0.675403
H       -3.996669    3.191385    1.650221
C       -2.220239   -2.077424    0.749377
C       -2.180626   -2.328880   -0.611135
H       -3.061240   -1.562991    1.203756
H       -1.567266   -2.609824    1.435694
H       -2.983129   -2.009668   -1.269252
H       -1.495528   -3.063373   -1.026382

41
Pd-C-c_084, G=-783.830469 a.u.
C        2.895656   -1.792481    0.015791
C        1.862425   -0.860422    0.033283
C        2.096711    0.525443   -0.200162
C        3.452959    0.890243   -0.450255
C        4.472740   -0.053687   -0.471945
C        4.213483   -1.406787   -0.240912
H        2.681774   -2.840523    0.210366
H        3.695660    1.929990   -0.635929
H        5.489995    0.275671   -0.673382
H        5.010022   -2.144094   -0.255574
C        1.362655    2.795724   -0.380540
H        0.452150    3.399260   -0.309403
H        2.070449    3.193764    0.368416
H        1.802755    2.998384   -1.373075
C        0.041125   -2.389986   -0.543975
H       -0.993730   -2.653533   -0.319297
H        0.118362   -2.061852   -1.582260
H        0.664461   -3.282255   -0.405823
N        1.053991    1.399199   -0.179063
N        0.477103   -1.285678    0.346856
C        0.400203   -1.724113    1.768459
H       -0.630027   -1.984364    2.022697
H        1.042813   -2.598522    1.937651
H        0.737912   -0.907463    2.408801
Pd      -0.832196    0.497111    0.150670
C       -3.248592   -0.986506   -0.963923
C       -2.619446   -0.563817    0.367151
H       -3.520388   -0.100039   -1.552931
H       -2.520928   -1.535276   -1.576937
H       -2.390544   -1.448187    0.978211
H       -3.338053    0.035549    0.943136
C       -4.502188   -1.861828   -0.783865
H       -4.264169   -2.786230   -0.242835
H       -5.272423   -1.333283   -0.208758
H       -4.937652   -2.142074   -1.751113
C       -2.059112    2.254126   -0.365459
C       -1.771930    2.302292    0.987204
H       -3.022343    1.897852   -0.714517
H       -1.461789    2.801820   -1.087705
H       -2.498337    1.976206    1.725108
H       -0.932724    2.878236    1.364660

35
Pd-C-c_085, G=-763.264212 a.u.
C        4.448658   -0.835389    0.367719
C        3.159569   -1.352601    0.321053
C        1.891909   -0.748556    0.125556
C        4.879024    0.482337    0.230749
C        1.644885    0.701202   -0.105221
C        4.058180    1.588531    0.007587
C        2.677794    1.680746   -0.135954
H        5.229818   -1.574968    0.537567
H        3.067106   -2.427433    0.457294
H        5.947430    0.667335    0.304829
H        4.576291    2.543717   -0.068565
O        0.874586   -1.527838    0.145219
N        0.355524    1.031373   -0.287423
C        0.017003    2.418497   -0.554079
H        0.520179    2.796048   -1.457070
H       -1.056784    2.508520   -0.711628
H        0.289251    3.079612    0.282914
H        2.332311    2.694247   -0.299950
Pd      -1.000549   -0.555382   -0.158047
C       -3.142988    1.294333    0.821780
C       -2.728064    0.520874   -0.429839
H       -3.339124    0.594053    1.644985
H       -2.320757    1.936421    1.162696
H       -2.524712    1.193537   -1.273370
H       -3.533144   -0.158068   -0.740306
C       -4.395068    2.160412    0.593092
H       -4.222354    2.904486   -0.194300
H       -5.250204    1.546328    0.284919
H       -4.679176    2.697655    1.506232
C       -2.180360   -2.245310    0.627442
C       -1.987852   -2.439366   -0.727415
H       -3.118552   -1.857758    1.012890
H       -1.509261   -2.697548    1.352474
H       -2.766493   -2.208721   -1.448243
H       -1.158049   -3.041083   -1.087795

37
Pd-C-c_086, G=-764.429990 a.u.
C        3.544637   -0.610478    0.332929
C        2.199025   -0.350814    0.121864
C        1.689508    0.960385   -0.108765
C        2.662056    1.992279   -0.101198
C        4.017016    1.734650    0.112358
C        4.473454    0.439645    0.329989
H        3.889790   -1.624287    0.502046
H        2.347972    3.015499   -0.264268
H        4.717354    2.566415    0.107425
H        5.525842    0.232407    0.497256
C       -0.041632    2.535198   -0.606553
H       -1.109410    2.593618   -0.817434
H        0.164397    3.213977    0.238765
H        0.486583    2.941270   -1.485082
C        1.651377   -2.702218    0.330029
H        0.755013   -3.322059    0.285797
H        2.353349   -3.019702   -0.449907
H        2.122246   -2.811522    1.314023
N        0.345727    1.168280   -0.329284
O        1.230217   -1.361877    0.116589
Pd      -0.856175   -0.485927   -0.194322
C       -2.995511    1.301979    0.867440
C       -2.608877    0.545842   -0.400113
H       -3.134267    0.595397    1.696291
H       -2.184565    1.973527    1.169960
H       -2.443125    1.213494   -1.251610
H       -3.393238   -0.168395   -0.678113
C       -4.288941    2.116257    0.678278
H       -4.172515    2.865201   -0.114451
H       -5.130845    1.469261    0.402441
H       -4.559455    2.643697    1.600769
C       -1.999359   -2.208288    0.571457
C       -1.832320   -2.365135   -0.796452
H       -2.932160   -1.836885    0.984116
H       -1.341493   -2.704409    1.280651
H       -2.626042   -2.117709   -1.494483
H       -1.035806   -2.984923   -1.200699

41
Pd-C-c_087, G=-1070.480678 a.u.
C        3.154893   -1.609640   -0.035498
C        2.042588   -0.760291   -0.009610
C        2.166027    0.659920   -0.184884
C        3.501820    1.136594   -0.381661
C        4.587012    0.272946   -0.402456
C        4.439354   -1.111404   -0.231331
H        3.013450   -2.681056    0.101916
H        3.678092    2.196682   -0.519324
H        5.580812    0.689253   -0.556524
H        5.298990   -1.773984   -0.249639
C        1.298379    2.872992   -0.354846
H        0.353141    3.421308   -0.331953
H        1.944550    3.314860    0.424584
H        1.772036    3.098369   -1.326350
C        0.048492   -2.703197   -0.976300
H       -0.945307   -3.132526   -0.815913
H        0.095834   -2.289024   -1.986943
H        0.798215   -3.496425   -0.882863
N        1.064550    1.456723   -0.161394
C        0.324836   -2.254244    1.861855
H       -0.676861   -2.655282    2.046458
H        1.047919   -3.077331    1.868698
H        0.576800   -1.553969    2.662591
P        0.365783   -1.358237    0.247379
Pd      -0.893462    0.560704    0.150450
C       -3.329134   -0.910895   -0.946158
C       -2.683819   -0.509990    0.384184
H       -3.493206   -0.024102   -1.574080
H       -2.647527   -1.553794   -1.518702
H       -2.524835   -1.401194    1.004810
H       -3.363613    0.141140    0.951652
C       -4.670810   -1.643181   -0.765563
H       -4.542931   -2.562282   -0.179986
H       -5.395552   -1.013605   -0.234460
H       -5.111199   -1.919569   -1.731840
C       -2.189368    2.464642   -0.313620
C       -1.863251    2.505060    1.009587
H       -3.140121    2.060685   -0.645459
H       -1.588877    2.968412   -1.064933
H       -2.543779    2.133155    1.769293
H       -0.987478    3.038530    1.365122

35
Pd-C-c_088, G=-1086.230214 a.u.
C        4.049673    1.696149   -0.377676
C        4.914770    0.785502    0.250964
C        4.562426   -0.475464    0.694413
C        2.682993    1.639545   -0.564554
C        3.321278   -1.125555    0.608895
C        1.685460    0.674277   -0.176213
C        2.055384   -0.709047    0.180457
H        4.521889    2.596007   -0.769280
H        5.953962    1.085567    0.358598
H        5.359255   -1.075017    1.130830
H        2.285907    2.493206   -1.100955
H        3.337239   -2.160011    0.943513
S        0.828774   -1.930322    0.133907
N        0.391654    1.001809   -0.205853
C        0.052553    2.401359   -0.440159
H        0.158990    2.682744   -1.499305
H       -0.981375    2.577160   -0.156179
H        0.682179    3.074565    0.156120
Pd      -1.114773   -0.505346   -0.179011
C       -3.132585    1.447719    0.939056
C       -2.739789    0.792074   -0.385447
H       -3.445012    0.677506    1.657415
H       -2.266496    1.943516    1.398084
H       -2.454177    1.534338   -1.140310
H       -3.590416    0.229513   -0.791419
C       -4.270194    2.473948    0.784320
H       -3.977729    3.289247    0.110982
H       -5.168979    2.006224    0.363970
H       -4.542258    2.917260    1.750359
C       -2.557471   -2.073764    0.436103
C       -2.364656   -2.171350   -0.929127
H       -3.422803   -1.560609    0.843476
H       -2.006231   -2.706767    1.125155
H       -3.071092   -1.738320   -1.630268
H       -1.654296   -2.880087   -1.344030

37
Pd-C-c_089, G=-1087.421385 a.u.
C       -2.217640   -0.220277   -0.318364
C       -1.623806    0.984575    0.170119
C       -2.481851    2.124265    0.152399
C       -3.789140    2.055326   -0.315377
C       -4.336507    0.861180   -0.793472
C       -3.530035   -0.275496   -0.789490
H       -2.105347    3.080218    0.494408
H       -4.390841    2.961759   -0.313971
H       -5.355068    0.817978   -1.166078
H       -3.914711   -1.223406   -1.157946
N       -0.336125    1.015658    0.642863
C        0.068903    2.254079    1.281577
H       -0.644966    2.547567    2.066908
H        1.039245    2.129943    1.762452
H        0.150492    3.105208    0.583361
S       -1.252885   -1.724199   -0.302500
C       -1.665789   -2.399886    1.359919
H       -2.726150   -2.660647    1.387609
H       -1.064152   -3.300020    1.515556
H       -1.435412   -1.658440    2.126929
Pd       0.948105   -0.522636    0.081500
C        2.849695    1.670944   -0.719155
C        2.664228    0.600173    0.352050
H        2.918279    1.200776   -1.709681
H        1.973231    2.326957   -0.753593
H        2.576266    1.030937    1.354947
H        3.518560   -0.088653    0.358659
C        4.111656    2.520641   -0.481131
H        4.059907    3.042485    0.482200
H        5.014998    1.898091   -0.472957
H        4.232524    3.276845   -1.266369
C        2.155948   -1.922416   -1.144717
C        2.138043   -2.402473    0.151456
H        3.002125   -1.358776   -1.524477
H        1.468507   -2.308303   -1.892138
H        2.964675   -2.223293    0.832179
H        1.441818   -3.182173    0.448098

37
Pd-C-c_090, G=-1149.212089 a.u.
C       -2.224794   -0.588992   -0.247439
C       -1.816841    0.666085    0.237796
C       -2.640597    1.757112   -0.072468
C       -3.806344    1.598380   -0.824237
C       -4.187716    0.339356   -1.278802
C       -3.387558   -0.765819   -0.987940
H       -2.382904    2.750299    0.271357
H       -4.414893    2.469128   -1.046156
H       -5.093912    0.209443   -1.861251
H       -3.654948   -1.756398   -1.339530
N       -0.604054    0.808815    1.053456
C       -0.848130    0.271467    2.436335
H        0.076755    0.349200    3.012309
H       -1.633713    0.857962    2.928593
H       -1.154902   -0.772206    2.393961
C       -0.175639    2.222586    1.199999
H        0.758450    2.245081    1.761065
H       -0.021343    2.675345    0.220284
H       -0.914151    2.806420    1.761195
Cl      -1.237135   -2.038249    0.045347
Pd       1.012225   -0.564284    0.133289
C        2.526185    1.636999   -1.124550
C        2.577421    0.759891    0.114877
H        2.676130    1.032752   -2.026737
H        1.545849    2.117098   -1.229737
H        2.442108    1.312598    1.049689
H        3.504575    0.184494    0.175467
C        3.616133    2.730188   -1.060849
H        3.473943    3.386284   -0.195260
H        4.616297    2.289531   -0.991833
H        3.580202    3.347569   -1.964249
C        2.234852   -1.943963   -1.124528
C        2.417221   -2.298523    0.197289
H        2.972434   -1.347230   -1.652292
H        1.495317   -2.446269   -1.743211
H        3.297470   -1.987675    0.752293
H        1.823407   -3.086463    0.654750

37
Pd-C-c_091, G=-788.855653 a.u.
C       -2.177028   -0.732883   -0.107163
C       -1.853549    0.597300    0.179982
C       -2.752965    1.573397   -0.264756
C       -3.910170    1.210907   -0.960522
C       -4.198236   -0.128697   -1.216044
C       -3.315697   -1.122552   -0.784083
H       -2.563414    2.622653   -0.074823
H       -4.589224    1.987555   -1.296904
H       -5.099015   -0.406260   -1.753312
H       -3.495641   -2.176207   -0.969103
N       -0.634604    0.887505    0.939526
C       -0.827743    0.502362    2.378076
H        0.100539    0.688241    2.923167
H       -1.635846    1.098252    2.820278
H       -1.081468   -0.555357    2.449192
C       -0.247461    2.316926    0.880935
H        0.710137    2.441497    1.388053
H       -0.151323    2.635998   -0.157564
H       -0.984606    2.948730    1.390433
F       -1.287582   -1.712475    0.292301
Pd       0.895276   -0.609965    0.156750
C        2.620311    1.405768   -1.146822
C        2.551092    0.585183    0.128365
H        2.743162    0.751626   -2.017563
H        1.693495    1.969732   -1.303593
H        2.416578    1.188776    1.032620
H        3.422839   -0.061578    0.256281
C        3.805990    2.395087   -1.085325
H        3.698340    3.096965   -0.251289
H        4.757931    1.867403   -0.964721
H        3.855747    2.975061   -2.012460
C        1.978313   -2.153356   -1.029530
C        2.102574   -2.473615    0.307381
H        2.783667   -1.663029   -1.568052
H        1.194331   -2.595513   -1.640388
H        3.005042   -2.242379    0.865948
H        1.413925   -3.168989    0.782928

39
Pd-C-c_092, G=-802.916817 a.u.
C       -4.331659   -0.905420   -0.735303
C       -3.149507   -1.443423   -0.303080
C       -1.883698   -0.827739    0.025312
C       -4.664885    0.456067   -0.968337
C       -1.706434    0.617069    0.235263
C       -3.882324    1.551560   -0.711287
C       -2.585237    1.609790   -0.126524
H       -5.117627   -1.623076   -0.958705
H       -3.091129   -2.527130   -0.239848
H       -5.652880    0.642931   -1.380225
H       -4.315955    2.521693   -0.939253
O       -0.894924   -1.601960    0.165382
N       -0.436488    0.956547    0.881500
C       -0.519951    0.611763    2.343093
H       -0.780965   -0.439710    2.463604
H        0.452783    0.793830    2.804301
H       -1.276430    1.238540    2.832461
H       -2.255469    2.626146    0.055797
C       -0.017444    2.369843    0.748484
H        0.987420    2.466948    1.160818
H        0.002648    2.657258   -0.304025
H       -0.675779    3.048125    1.306288
Pd       1.079891   -0.600594    0.137740
C        2.912265    1.339117   -1.168287
C        2.794222    0.512951    0.106303
H        3.006898    0.678973   -2.039235
H        2.006183    1.936997   -1.331573
H        2.701166    1.136440    1.006269
H        3.658679   -0.145082    0.238619
C        4.130586    2.283676   -1.117467
H        4.052808    2.990235   -0.283308
H        5.061990    1.720341   -0.994584
H        4.205658    2.861814   -2.044528
C        2.130199   -2.194262   -0.989162
C        2.217316   -2.489400    0.357954
H        2.964317   -1.747736   -1.521668
H        1.337050   -2.618367   -1.599722
H        3.118770   -2.278430    0.925837
H        1.488985   -3.143138    0.831321

37
Pd-C-c_093, G=-764.451112 a.u.
C       -4.465540   -0.415439   -0.516874
C       -3.365331   -1.260316   -0.480904
C       -2.060862   -0.768633   -0.212561
C       -1.941186    0.626916    0.017527
C       -3.056328    1.468732   -0.014349
C       -4.324931    0.959412   -0.284224
H       -5.448916   -0.829294   -0.728963
H       -3.467799   -2.326773   -0.660600
H       -2.940713    2.533708    0.173517
H       -5.185646    1.620724   -0.311869
O       -1.028337   -1.581218   -0.183631
N       -0.591683    1.162717    0.331202
C       -0.218923    2.264792   -0.590106
H       -0.897625    3.120579   -0.481208
H        0.797654    2.596448   -0.367393
H       -0.268212    1.902968   -1.618819
C       -0.549497    1.647094    1.737881
H       -1.249885    2.480737    1.881817
H       -0.831136    0.829796    2.404034
H        0.460583    1.985234    1.982854
Pd       0.778473   -0.561353    0.140968
C        3.199658    0.942307   -0.895004
C        2.546437    0.482426    0.410564
H        3.480162    0.073291   -1.505057
H        2.484447    1.513486   -1.502424
H        2.300432    1.347961    1.042333
H        3.245368   -0.142503    0.982986
C        4.451683    1.807217   -0.661828
H        4.205558    2.713755   -0.095081
H        5.209697    1.257227   -0.090893
H        4.904941    2.117519   -1.611364
C        1.883511   -2.348650   -0.545359
C        1.654468   -2.473564    0.810004
H        2.851696   -2.036492   -0.923883
H        1.186442   -2.772947   -1.262155
H        2.432583   -2.257533    1.536163
H        0.770117   -2.988669    1.173529

41
Pd-C-c_094, G=-804.110439 a.u.
C        3.502871    0.855484   -0.513349
C        2.189915    0.499356   -0.193072
C        1.861739   -0.843244    0.065420
C        2.881427   -1.799841    0.016639
C        4.192291   -1.449627   -0.301127
C        4.499077   -0.118698   -0.569264
H        3.760475    1.885723   -0.722826
H        2.657023   -2.838632    0.232302
H        4.961771   -2.213601   -0.336452
H        5.513385    0.173451   -0.821903
C        0.445091   -1.576663    1.889161
H       -0.573845   -1.847196    2.173918
H        1.112153   -2.418662    2.110363
H        0.764975   -0.708656    2.468396
C        1.497337    2.815824   -0.346985
H        0.572857    3.374674   -0.209430
H        2.242000    3.159473    0.376674
H        1.863607    2.957349   -1.368140
N        0.485816   -1.242916    0.429793
C        0.053662   -2.427479   -0.366081
H        0.666867   -3.306883   -0.144063
H       -0.979594   -2.668995   -0.116882
H        0.130884   -2.196365   -1.429865
O        1.170594    1.435616   -0.113444
Pd      -0.922011    0.495789    0.155929
C       -3.162642   -1.054777   -1.037762
C       -2.653591   -0.586745    0.319127
H       -3.465601   -0.197721   -1.650204
H       -2.374718   -1.572047   -1.598069
H       -2.374992   -1.417770    0.976533
H       -3.393642    0.027934    0.839433
C       -4.367108   -2.005972   -0.873183
H       -4.093112   -2.904043   -0.308185
H       -5.192186   -1.514771   -0.346119
H       -4.734420   -2.323576   -1.854494
C       -2.156564    2.261017   -0.437590
C       -1.944584    2.324296    0.923957
H       -3.094798    1.893310   -0.839695
H       -1.523377    2.800640   -1.137494
H       -2.703943    2.002889    1.630273
H       -1.128279    2.905066    1.346834

45
Pd-C-c_095, G=-1110.170369 a.u.
C       -2.242943   -0.514575   -0.202788
C       -1.995939    0.846439    0.045581
C       -3.074974    1.743949    0.119081
C       -4.384383    1.303973   -0.048172
C       -4.625666   -0.047998   -0.298857
C       -3.564081   -0.947090   -0.379290
H       -2.891235    2.797174    0.313093
H       -5.208383    2.007651    0.015679
H       -5.641659   -0.405657   -0.435595
H       -3.776338   -1.990728   -0.586079
N       -1.131200   -1.475017   -0.319595
P       -0.280031    1.431803    0.271855
C       -1.355198   -2.657740    0.550492
H       -2.257213   -3.216820    0.273900
H       -0.504137   -3.335329    0.454093
H       -1.444746   -2.332623    1.589307
C       -1.001961   -1.906280   -1.740136
H       -0.156270   -2.591287   -1.835365
H       -1.907847   -2.417322   -2.091932
H       -0.823710   -1.032434   -2.370404
C       -0.262120    2.328682    1.881050
H        0.739327    2.729810    2.064067
H       -0.978331    3.156715    1.881394
H       -0.513055    1.636825    2.689360
C       -0.022224    2.757464   -0.980340
H       -0.763734    3.554784   -0.866406
H        0.976472    3.186762   -0.855380
H       -0.099814    2.339998   -1.987806
Pd       0.998452   -0.483206    0.191910
C        3.331876    0.908837   -1.020431
C        2.743577    0.637609    0.362232
H        3.496964   -0.031765   -1.561583
H        2.629987    1.491937   -1.629697
H        2.549633    1.567527    0.905152
H        3.420803    0.036059    0.976386
C        4.669219    1.669910   -0.925051
H        4.541028    2.637543   -0.426547
H        5.412160    1.097201   -0.358780
H        5.077816    1.856585   -1.923997
C        2.304688   -2.474255    0.014910
C        2.050922   -2.290994    1.339700
H        3.222966   -2.116912   -0.441120
H        1.693630   -3.136312   -0.592414
H        2.752519   -1.778660    1.989931
H        1.218463   -2.782748    1.834325

39
Pd-C-c_096, G=-1125.876095 a.u.
C       -4.478558   -0.530654   -0.772535
C       -3.346236   -1.216674   -0.395410
C       -2.022753   -0.777109   -0.062718
C       -4.652095    0.860710   -0.949984
C       -1.702126    0.597682    0.297534
C       -3.737840    1.838371   -0.639161
C       -2.466417    1.705601   -0.024770
H       -5.337943   -1.151101   -1.014612
H       -3.437459   -2.299716   -0.412963
H       -5.606824    1.184739   -1.355228
H       -4.042203    2.864901   -0.825863
N       -0.448255    0.793986    1.027483
C       -0.577786    0.222410    2.416895
H       -0.875529   -0.823390    2.374249
H        0.391179    0.294204    2.913563
H       -1.320062    0.797979    2.983901
H       -2.035657    2.665620    0.226995
C       -0.017553    2.204953    1.173181
H        0.937042    2.211896    1.697259
H        0.117470    2.667432    0.194743
H       -0.729158    2.789894    1.769612
S       -0.831467   -1.999394   -0.094190
Pd       1.205991   -0.565224    0.087925
C        2.738296    1.684671   -1.114684
C        2.783872    0.777079    0.108484
H        2.891347    1.094682   -2.027082
H        1.750954    2.154686   -1.219430
H        2.660572    1.326375    1.049971
H        3.730006    0.230060    0.162160
C        3.810639    2.791309   -1.046479
H        3.665031    3.433483   -0.170373
H        4.816226    2.361452   -0.983429
H        3.769040    3.422958   -1.940376
C        2.512252   -1.917065   -1.102509
C        2.653082   -2.254078    0.230851
H        3.249484   -1.297395   -1.603320
H        1.821749   -2.455588   -1.745642
H        3.498038   -1.902574    0.815190
H        2.071729   -3.061123    0.668621

37
Pd-C-c_097, G=-1087.429814 a.u.
C       -2.266425   -0.649292   -0.249597
C       -1.978968    0.695497    0.048070
C       -3.006332    1.648225    0.081276
C       -4.324367    1.295037   -0.194121
C       -4.621590   -0.036232   -0.500459
C       -3.609881   -0.986878   -0.523292
H       -2.784309    2.681871    0.329465
H       -5.105687    2.048885   -0.167741
H       -5.644107   -0.332597   -0.720119
H       -3.838659   -2.022174   -0.758160
N       -0.592714    1.115264    0.380384
C       -0.533417    1.466968    1.829025
H        0.486449    1.748280    2.098667
H       -1.207747    2.304154    2.054369
H       -0.837004    0.597639    2.414955
C       -0.193291    2.286956   -0.442377
H        0.832158    2.565537   -0.200577
H       -0.259306    2.018277   -1.498478
H       -0.838794    3.153252   -0.253608
S       -1.041092   -1.915361   -0.292827
Pd       0.911637   -0.547306    0.126809
C        3.186271    1.188083   -0.943469
C        2.602563    0.680190    0.376606
H        3.534158    0.343105   -1.552686
H        2.411939    1.684385   -1.543956
H        2.296742    1.520712    1.015080
H        3.365543    0.121246    0.934643
C        4.358337    2.166892   -0.743626
H        4.041044    3.053933   -0.181257
H        5.173789    1.695248   -0.181816
H        4.763818    2.506158   -1.704992
C        2.282482   -2.185860   -0.450210
C        2.032914   -2.289184    0.906442
H        3.195380   -1.725866   -0.813865
H        1.718706   -2.774659   -1.167266
H        2.736727   -1.902736    1.637216
H        1.260540   -2.952057    1.283819

41
Pd-C-c_098, G=-1127.094949 a.u.
C        2.251457    0.309541   -0.393184
C        1.836391   -0.952065    0.063400
C        2.788228   -1.980603    0.119398
C        4.104061   -1.772437   -0.289216
C        4.501019   -0.524427   -0.768276
C        3.572011    0.509846   -0.820998
H        2.512710   -2.961814    0.488254
H        4.814088   -2.591923   -0.236993
H        5.519727   -0.358471   -1.103737
H        3.861066    1.483826   -1.204287
N        0.451124   -1.215941    0.517614
C        0.445132   -1.320945    2.011403
H       -0.572829   -1.507626    2.358774
H        1.092400   -2.141097    2.345934
H        0.807379   -0.386367    2.443536
C       -0.045975   -2.495320   -0.068796
H       -1.079505   -2.649972    0.235231
H        0.012097   -2.440363   -1.157130
H        0.535851   -3.354356    0.279853
S        1.142688    1.716892   -0.480215
C        1.669453    2.686334    0.993520
H        2.725132    2.945264    0.891356
H        1.077992    3.605456    0.998209
H        1.503050    2.128494    1.916694
Pd      -1.009442    0.495926    0.048677
C       -3.242753   -1.298302   -0.884143
C       -2.723346   -0.623093    0.380497
H       -3.592289   -0.547342   -1.602407
H       -2.447149   -1.857135   -1.391497
H       -2.423542   -1.344677    1.149282
H       -3.479021    0.036263    0.817817
C       -4.404798   -2.261943   -0.565731
H       -4.084973   -3.064481    0.108812
H       -5.237691   -1.734286   -0.088280
H       -4.779848   -2.723632   -1.485240
C       -2.336681    2.082888   -0.828934
C       -2.163850    2.369934    0.508269
H       -3.233843    1.585285   -1.180968
H       -1.718330    2.550675   -1.590283
H       -2.914745    2.105570    1.246169
H       -1.406377    3.074972    0.838647

31
Pd-C-c_099, G=-1128.610609 a.u.
C       -4.490719    1.009607    0.397332
C       -5.082771   -0.267109    0.193611
C       -4.442299   -1.449349   -0.077477
C       -3.172706    1.379768    0.375426
C       -3.047996   -1.682918   -0.218960
C       -1.955577    0.626013    0.143820
C       -1.996042   -0.809425   -0.126088
H       -5.192377    1.814819    0.601633
H       -6.166646   -0.302653    0.262424
H       -5.064770   -2.330791   -0.202942
H       -2.951758    2.427671    0.561460
H       -2.781195   -2.714322   -0.434318
O       -0.871517    1.261504    0.186472
Cl      -0.402680   -1.562470   -0.380117
Pd       1.207846    0.488849   -0.121356
C        3.225256   -1.410682    0.754333
C        2.995193   -0.450115   -0.400255
H        3.342065   -0.857017    1.694126
H        2.365639   -2.081709    0.883046
H        2.827240   -0.952406   -1.362690
H        3.806932    0.273746   -0.509157
C        4.489268   -2.266540    0.511138
H        4.395065   -2.863290   -0.402339
H        5.380205   -1.636899    0.416884
H        4.644512   -2.951536    1.350895
C        2.236459    2.293840    0.583430
C        2.054895    2.406726   -0.787792
H        3.198398    2.011819    1.001715
H        1.518980    2.729601    1.274393
H        2.866007    2.208516   -1.482507
H        1.190717    2.928459   -1.191132

31
Pd-C-c_100, G=-768.251502 a.u.
C        4.451141   -0.835674    0.328263
C        4.953621    0.469197    0.069238
C        4.237025    1.605121   -0.218342
C        3.159886   -1.299432    0.359911
C        2.828806    1.744533   -0.324657
C        1.904257   -0.622362    0.143213
C        1.861075    0.796914   -0.168909
H        5.212250   -1.584703    0.533903
H        6.034658    0.572164    0.104867
H        4.803125    2.516494   -0.387877
H        3.015837   -2.353361    0.583546
H        2.454191    2.737157   -0.562812
O        0.832617   -1.281121    0.229006
F        0.580962    1.255444   -0.339217
Pd      -1.234544   -0.473455   -0.063425
C       -2.776280    1.762895    0.602223
C       -2.961422    0.556972   -0.299597
H       -2.849007    1.467025    1.655609
H       -1.780579    2.209677    0.453914
H       -2.951852    0.799428   -1.370768
H       -3.847246   -0.035805   -0.058927
C       -3.836405    2.851307    0.303697
H       -3.762800    3.201198   -0.731094
H       -4.847826    2.465348    0.464874
H       -3.687434    3.708457    0.967765
C       -2.279929   -2.286261    0.551641
C       -2.170712   -2.295907   -0.835570
H       -3.213291   -2.019835    1.039271
H       -1.541833   -2.794258    1.167668
H       -3.014322   -2.026716   -1.464930
H       -1.350787   -2.817197   -1.323213

35
Pd-C-c_101, G=-783.508527 a.u.
C        4.439670   -0.986061    0.437330
C        4.953393    0.323968    0.279020
C        4.234684    1.463480    0.012375
C        3.141975   -1.428333    0.374707
C        2.837260    1.621640   -0.171753
C        1.898918   -0.742718    0.135562
C        1.816110    0.699832   -0.131395
H        5.180479   -1.755819    0.640598
H        6.029494    0.433973    0.378993
H        4.803395    2.385370   -0.075189
H        2.976750   -2.491009    0.531683
H        2.547054    2.645852   -0.374624
O        0.512916    1.092033   -0.355037
O        0.844747   -1.439696    0.156107
C        0.228130    2.451536   -0.748128
H        0.485175    3.145103    0.057360
H        0.770196    2.700343   -1.664593
H       -0.843355    2.485256   -0.933698
Pd      -1.142892   -0.564605   -0.131229
C       -3.061830    1.352249    0.895655
C       -2.866179    0.495093   -0.346483
H       -3.287423    0.715581    1.759581
H       -2.140496    1.899182    1.143909
H       -2.657175    1.080965   -1.254257
H       -3.727203   -0.149820   -0.542283
C       -4.206058    2.371467    0.704020
H       -3.998209    3.053983   -0.127683
H       -5.153229    1.863581    0.494282
H       -4.336245    2.970563    1.611109
C       -2.289700   -2.298532    0.521848
C       -2.110297   -2.386450   -0.854244
H       -3.235274   -1.970103    0.943429
H       -1.609008   -2.805742    1.201167
H       -2.905976   -2.119414   -1.543754
H       -1.283704   -2.957722   -1.269134

33
Pd-C-c_102, G=-1010.968632 a.u.
C        4.586002   -0.609926    0.368004
C        3.472162   -1.391881    0.386737
C        2.164776   -0.803045    0.195736
C        2.102930    0.677760   -0.023083
C        3.320654    1.442032   -0.031654
C        4.516768    0.818720    0.157590
H        5.562763   -1.062163    0.514703
H        3.516611   -2.464078    0.544799
H        3.280175    2.514935   -0.189954
H        5.438197    1.392105    0.151923
O        1.125628   -1.509628    0.213453
C        0.513369    3.080465   -0.518492
H        1.063101    3.334684   -1.431645
H       -0.520492    3.418184   -0.625365
H        0.969341    3.600536    0.331047
P        0.520382    1.264878   -0.247921
Pd      -0.914196   -0.555853   -0.125548
C       -3.124363    1.177746    0.831186
C       -2.697472    0.431575   -0.424969
H       -3.173693    0.493428    1.687585
H       -2.388983    1.949608    1.091968
H       -2.527400    1.093168   -1.280688
H       -3.420697   -0.336850   -0.712441
C       -4.505627    1.838541    0.636488
H       -4.491324    2.554260   -0.192816
H       -5.276617    1.090176    0.423919
H       -4.798392    2.376378    1.544237
C       -1.996130   -2.527226    0.451472
C       -1.750926   -2.590643   -0.892446
H       -2.969545   -2.236758    0.837137
H       -1.282801   -2.926471    1.168622
H       -2.516990   -2.348647   -1.623805
H       -0.833856   -3.034102   -1.272271

39
Pd-C-c_103, G=-1089.566315 a.u.
C       -4.486979   -1.311663   -0.411112
C       -3.173868   -1.685249   -0.357162
C       -1.960848   -0.907723   -0.160319
C       -5.069412   -0.016272   -0.288858
C       -1.948718    0.547154    0.013177
C       -4.423326    1.175226   -0.090812
C       -3.022492    1.405015    0.038614
H       -5.195679   -2.121169   -0.569706
H       -2.954497   -2.743367   -0.475498
H       -6.153166    0.021500   -0.364067
H       -5.044031    2.064827   -0.024115
O       -0.882892   -1.565606   -0.147974
C       -0.303655    2.220604    1.798486
H       -0.508745    1.543117    2.631743
H        0.673594    2.684928    1.965397
H       -1.064582    3.007481    1.773400
H       -2.780824    2.456930    0.184174
C       -0.100153    2.556165   -1.085066
H        0.870203    3.052698   -0.987212
H       -0.150880    2.089167   -2.072379
H       -0.888652    3.311047   -0.999941
P       -0.240326    1.266200    0.223448
Pd       1.111358   -0.614364    0.145923
C        3.490871    0.887010   -0.900388
C        2.889984    0.396708    0.413831
H        3.617634    0.051437   -1.600354
H        2.812470    1.595601   -1.392618
H        2.714213    1.222519    1.111620
H        3.547247   -0.325089    0.911008
C        4.855771    1.567372   -0.679021
H        4.765199    2.433381   -0.013244
H        5.575669    0.874016   -0.229948
H        5.272381    1.915189   -1.630508
C        2.251594   -2.578242   -0.468984
C        1.979007   -2.679488    0.862731
H        3.223133   -2.248904   -0.825155
H        1.564270   -2.971334   -1.213774
H        2.720652   -2.432699    1.616996
H        1.063301   -3.148401    1.213113

29
Pd-C-c_104, G=-1027.916342 a.u.
C        2.199390   -0.609182    0.197526
C        2.023081    0.870880   -0.120180
C        3.189808    1.695590   -0.190288
C        4.423633    1.147981    0.013082
C        4.605670   -0.264501    0.304515
C        3.551990   -1.112112    0.390363
H        3.072813    2.751545   -0.410890
H        5.305918    1.778462   -0.044736
H        5.616367   -0.631888    0.454989
H        3.660815   -2.168855    0.609495
O        1.211652   -1.352286    0.289562
S        0.495509    1.483500   -0.391295
Pd      -0.880522   -0.483143   -0.090904
C       -2.973091    1.422636    0.708809
C       -2.617480    0.538113   -0.475400
H       -3.104319    0.818816    1.615327
H       -2.169114    2.139556    0.917361
H       -2.395788    1.102689   -1.387889
H       -3.391234   -0.203544   -0.690195
C       -4.277852    2.201767    0.428215
H       -4.174303    2.845088   -0.451962
H       -5.117899    1.520461    0.256280
H       -4.525355    2.835845    1.285705
C       -2.031728   -2.333341    0.572665
C       -1.779399   -2.475000   -0.769139
H       -2.994770   -1.983087    0.933487
H       -1.358981   -2.755362    1.315639
H       -2.528736   -2.235351   -1.518104
H       -0.896883   -3.004472   -1.119688

31
Pd-C-c_105, G=-1066.854267 a.u.
C        4.486680   -0.881751    0.378270
C        5.001025    0.416339    0.216792
C        4.268032    1.564229   -0.029773
C        3.179757   -1.320325    0.333954
C        2.880559    1.723522   -0.176246
C        1.936690   -0.636154    0.116634
C        1.820386    0.814414   -0.124233
H        5.225579   -1.658790    0.566336
H        6.079865    0.525767    0.293595
H        4.840370    2.484852   -0.126283
H        3.020234   -2.384712    0.489435
H        2.567023    2.747860   -0.366829
O        0.891183   -1.360252    0.140274
S        0.222041    1.478740   -0.372321
Pd      -1.074532   -0.472274   -0.161772
C       -3.259466    1.367235    0.757850
C       -2.834056    0.550839   -0.460458
H       -3.376261    0.711800    1.631918
H       -2.473112    2.086066    1.017576
H       -2.659316    1.193494   -1.331103
H       -3.603910   -0.183976   -0.729022
C       -4.579611    2.122263    0.517800
H       -4.488048    2.816798   -0.325987
H       -5.398924    1.429046    0.289926
H       -4.868250    2.703957    1.401753
C       -2.176922   -2.229123    0.688146
C       -1.991035   -2.452593   -0.657953
H       -3.120830   -1.856148    1.074104
H       -1.474444   -2.619737    1.419178
H       -2.781003   -2.264220   -1.378696
H       -1.134833   -3.018657   -1.014166

35
Pd-C-c_106, G=-1106.499045 a.u.
C        4.455873    1.106845   -0.436053
C        4.970465   -0.207855   -0.629367
C        4.282416   -1.391112   -0.567633
C        3.174386    1.515723   -0.192800
C        2.900513   -1.591472   -0.288415
C        1.932589    0.771727   -0.059423
C        1.890417   -0.692671   -0.039320
H        5.192771    1.903682   -0.504071
H        6.034037   -0.270655   -0.844365
H        4.850439   -2.300855   -0.741743
H        3.006447    2.585167   -0.093360
H        2.601156   -2.637622   -0.274841
O        0.881997    1.456136    0.057458
S        0.267394   -1.446963    0.292425
C        0.394046   -1.764621    2.105469
H        0.603771   -0.842641    2.649054
H       -0.572430   -2.169669    2.414424
H        1.174187   -2.508054    2.281100
Pd      -1.148950    0.535881    0.138642
C       -3.184144   -1.227644   -1.114812
C       -2.923439   -0.494368    0.194202
H       -3.224790   -0.515637   -1.948999
H       -2.364601   -1.922550   -1.336131
H       -2.809695   -1.179756    1.043820
H       -3.720311    0.217567    0.429686
C       -4.510776   -2.012614   -1.058667
H       -4.496255   -2.760855   -0.258296
H       -5.360609   -1.344448   -0.880760
H       -4.684410   -2.534470   -2.005668
C       -2.226833    2.366124   -0.616000
C       -2.127728    2.468129    0.752376
H       -3.141169    2.026623   -1.093305
H       -1.479507    2.817554   -1.263611
H       -2.959829    2.211524    1.401722
H       -1.298487    2.999737    1.211984

29
Pd-C-c_107, G=-1090.158888 a.u.
C        2.310341   -0.418272    0.114849
C        1.686655    0.822209   -0.152178
C        2.576522    1.921330   -0.274640
C        3.950381    1.775618   -0.139533
C        4.520174    0.523855    0.125370
C        3.684990   -0.583906    0.253320
H        2.130250    2.889760   -0.480846
H        4.589141    2.649370   -0.242291
H        5.594434    0.409203    0.230899
H        4.090564   -1.569890    0.458446
O        0.390567    1.020585   -0.290085
Cl       1.272701   -1.868108    0.286640
Pd      -0.970315   -0.503277   -0.132895
C       -2.472235    1.900790    0.656845
C       -2.387119    0.919255   -0.500327
H       -2.821093    1.392960    1.565867
H       -1.471450    2.291737    0.865478
H       -1.996101    1.383131   -1.411152
H       -3.341989    0.424542   -0.708936
C       -3.426488    3.066822    0.332525
H       -3.085291    3.620904   -0.549656
H       -4.444143    2.709982    0.131941
H       -3.476535    3.769605    1.172359
C       -2.464735   -1.893945    0.675596
C       -2.310050   -2.153985   -0.676240
H       -3.297347   -1.301301    1.043131
H       -1.936580   -2.480997    1.422658
H       -3.015560   -1.773804   -1.409138
H       -1.654885   -2.949941   -1.021315

29
Pd-C-c_108, G=-729.794591 a.u.
C        2.225343   -0.539754    0.137890
C        1.726793    0.745272   -0.149723
C        2.710675    1.754084   -0.259107
C        4.064533    1.471222   -0.089445
C        4.503554    0.174146    0.195608
C        3.560048   -0.851014    0.311125
H        2.369169    2.760911   -0.481079
H        4.788592    2.276839   -0.181873
H        5.559252   -0.041418    0.326686
H        3.845296   -1.875457    0.531010
O        0.438718    1.018357   -0.311667
F        1.288364   -1.569372    0.254398
Pd      -0.853191   -0.551328   -0.115205
C       -2.468339    1.786264    0.617900
C       -2.354083    0.764125   -0.500807
H       -2.763372    1.296824    1.555409
H       -1.487808    2.243530    0.783006
H       -2.016292    1.211244   -1.441014
H       -3.280524    0.202157   -0.661629
C       -3.499548    2.878133    0.271359
H       -3.214158    3.413933   -0.641375
H       -4.498328    2.453170    0.113195
H       -3.571278    3.611328    1.083020
C       -2.208683   -2.039221    0.752344
C       -2.052745   -2.319112   -0.595531
H       -3.086045   -1.516428    1.122224
H       -1.615185   -2.556788    1.502427
H       -2.801903   -2.025838   -1.325267
H       -1.330925   -3.060295   -0.931252

33
Pd-C-c_109, G=-745.035669 a.u.
C        3.399184   -1.119137    0.382304
C        2.076708   -0.670153    0.170647
C        1.924377    0.724953   -0.057483
C        2.996329    1.608409   -0.073027
C        4.291981    1.122521    0.141223
C        4.481220   -0.241510    0.367390
H        3.539473   -2.182052    0.557021
H        2.844713    2.668245   -0.247439
H        5.132747    1.809309    0.128815
H        5.483468   -0.628899    0.534135
O        1.052703   -1.499799    0.185644
O        0.584384    1.138339   -0.262821
C        0.351157    2.493153   -0.642360
H       -0.719908    2.588107   -0.817625
H        0.655018    3.174409    0.160009
H        0.901711    2.730843   -1.559220
Pd      -0.802646   -0.566672   -0.139511
C       -2.951798    1.263172    0.802949
C       -2.570906    0.445655   -0.430259
H       -3.155852    0.590275    1.646674
H       -2.108772    1.893760    1.118899
H       -2.370095    1.089586   -1.300360
H       -3.381301   -0.239549   -0.708505
C       -4.182229    2.158958    0.567774
H       -4.000774    2.875846   -0.242397
H       -5.057566    1.560083    0.289214
H       -4.436413    2.727918    1.470139
C       -1.868301   -2.293610    0.596440
C       -1.656364   -2.447714   -0.770237
H       -2.836646   -1.987136    0.981435
H       -1.172615   -2.726497    1.309712
H       -2.450903   -2.260254   -1.486731
H       -0.789400   -2.993593   -1.131043

37
Pd-C-c_110, G=-1051.102370 a.u.
C       -4.537872   -0.752954   -0.428804
C       -3.372951   -1.500853   -0.392133
C       -2.104821   -0.883981   -0.190439
C       -2.104240    0.537079   -0.029626
C       -3.299506    1.276614   -0.070515
C       -4.519942    0.645010   -0.268841
H       -5.487859   -1.259985   -0.585254
H       -3.393198   -2.579784   -0.517047
H       -3.270039    2.358281    0.055115
H       -5.441643    1.218210   -0.299687
O       -1.014558   -1.607363   -0.159445
C       -0.239676    2.592795   -1.041859
H       -1.042022    3.336204   -0.979240
H        0.721794    3.093548   -0.889912
H       -0.249788    2.143912   -2.038642
C       -0.504604    2.217832    1.806937
H       -1.279770    2.991837    1.785708
H       -0.711758    1.530110    2.631080
H        0.467760    2.690699    1.979500
P       -0.472815    1.268269    0.223349
Pd       0.857852   -0.612705    0.149470
C        3.304401    0.864458   -0.861938
C        2.655778    0.383856    0.438286
H        3.433363    0.022566   -1.556103
H        2.641720    1.574081   -1.375158
H        2.508756    1.226438    1.125955
H        3.312907   -0.333542    0.949839
C        4.671583    1.533695   -0.634163
H        4.578626    2.406871    0.023568
H        5.376967    0.839081   -0.161613
H        5.114790    1.870754   -1.579497
C        1.928301   -2.589938   -0.507688
C        1.659618   -2.702953    0.823311
H        2.910700   -2.295687   -0.865373
H        1.206932   -2.920384   -1.249542
H        2.417182   -2.501220    1.575325
H        0.715662   -3.116634    1.165525

31
Pd-C-c_111, G=-1066.845929 a.u.
C        4.558759   -0.369829    0.237088
C        4.786553    0.983135    0.019032
C        3.810192    1.958244   -0.214866
C        3.352184   -1.075872    0.277716
C        2.434078    1.825438   -0.285612
C        2.013496   -0.678955    0.117550
C        1.568051    0.698840   -0.151376
H        5.444547   -0.980292    0.402493
H        5.820658    1.318097    0.031174
H        4.180279    2.970993   -0.364175
H        3.462666   -2.140541    0.469981
H        1.871474    2.735092   -0.480982
O        0.318393    0.960465   -0.283879
S        0.807825   -1.918086    0.250967
Pd      -1.179159   -0.494740   -0.132893
C       -2.612279    1.983659    0.662666
C       -2.588734    0.977124   -0.481225
H       -2.945236    1.496136    1.589686
H       -1.594610    2.347869    0.846506
H       -2.231039    1.431635   -1.413833
H       -3.578218    0.536905   -0.656648
C       -3.534068    3.182560    0.370220
H       -3.207523    3.719000   -0.528837
H       -4.569099    2.858148    0.206119
H       -3.533564    3.893918    1.205332
C       -2.738014   -1.808729    0.660862
C       -2.600336   -2.059807   -0.695428
H       -3.536502   -1.174487    1.034313
H       -2.239129   -2.432459    1.397014
H       -3.285291   -1.626501   -1.418219
H       -1.989710   -2.884654   -1.051065

33
Pd-C-c_112, G=-1068.037822 a.u.
C        2.042274   -0.703944   -0.154258
C        2.088629    0.720934   -0.156276
C        3.377114    1.294872   -0.350027
C        4.502333    0.507950   -0.538646
C        4.421622   -0.894803   -0.550434
C        3.181102   -1.493266   -0.364033
H        3.443100    2.379187   -0.350109
H        5.466134    0.990045   -0.687540
H        5.307209   -1.501814   -0.711183
H        3.084740   -2.576757   -0.382012
O        1.037501    1.482546    0.002725
S        0.451320   -1.497881    0.093205
C        0.520172   -1.975910    1.872805
H       -0.462102   -2.367909    2.149186
H        1.275010   -2.756389    1.993236
H        0.769872   -1.110623    2.488366
Pd      -0.858599    0.525901    0.146415
C       -3.095909   -1.098034   -1.041282
C       -2.674390   -0.452057    0.277900
H       -3.160246   -0.335902   -1.830244
H       -2.330706   -1.812275   -1.371201
H       -2.560585   -1.207399    1.068235
H       -3.430856    0.267601    0.617448
C       -4.449887   -1.823169   -0.937038
H       -4.413415   -2.620332   -0.184492
H       -5.249297   -1.130138   -0.647292
H       -4.730325   -2.278188   -1.894743
C       -1.865181    2.421014   -0.485548
C       -1.682726    2.467364    0.877823
H       -2.824412    2.154149   -0.919141
H       -1.118711    2.837758   -1.155579
H       -2.492922    2.239035    1.564396
H       -0.788972    2.918517    1.298588

33
Pd-C-c_113, G=-1129.801220 a.u.
C        3.972093    1.501936    0.495736
C        2.726503    1.711252   -0.100226
C        1.863233    0.634155   -0.305104
C        2.264513   -0.643892    0.102749
C        3.500456   -0.857326    0.703164
C        4.360533    0.224886    0.897420
H        4.634409    2.348002    0.647913
H        2.432439    2.711302   -0.398050
H        3.785145   -1.859177    1.006169
H        5.327577    0.063337    1.361848
O        0.608295    0.781094   -0.889758
C        0.444802    1.856425   -1.845126
H       -0.443380    1.613501   -2.427428
H        0.307436    2.812045   -1.331956
H        1.318138    1.895047   -2.500096
Cl       1.194503   -2.031349   -0.157382
Pd      -1.091526   -0.561215   -0.138621
C       -2.186657    1.880793    0.972782
C       -2.529246    0.886808   -0.119590
H       -2.267523    1.408288    1.958731
H       -1.152968    2.233688    0.868374
H       -2.435651    1.288295   -1.136364
H       -3.516158    0.435927    0.005223
C       -3.142400    3.095948    0.913274
H       -3.065982    3.618213   -0.046339
H       -4.183706    2.787968    1.052132
H       -2.889366    3.804640    1.708174
C       -2.415070   -1.901659    0.988611
C       -2.599329   -2.149482   -0.364003
H       -3.122428   -1.298763    1.550820
H       -1.733479   -2.508954    1.579696
H       -3.448912   -1.738688   -0.902310
H       -2.064929   -2.953687   -0.864530

33
Pd-C-c_114, G=-769.439723 a.u.
C        4.284008    1.111548    0.322569
C        3.012943    1.553573   -0.058870
C        1.966675    0.637155   -0.169562
C        2.233457   -0.704403    0.110782
C        3.480420   -1.159508    0.492138
C        4.522289   -0.233951    0.597478
H        5.088619    1.834904    0.404272
H        2.851769    2.605144   -0.262928
H        3.623481   -2.215748    0.694181
H        5.510557   -0.569183    0.893157
O        0.666129    0.974430   -0.540460
F        1.199964   -1.613451    0.004204
C        0.477534    2.268565   -1.154555
H       -0.544531    2.282987   -1.528918
H        0.614683    3.064394   -0.417562
H        1.178432    2.387538   -1.984751
Pd      -0.964014   -0.597219   -0.155066
C       -2.574834    1.541291    0.940610
C       -2.603145    0.601541   -0.248319
H       -2.717870    0.981407    1.871971
H       -1.605474    2.050027    1.016143
H       -2.443372    1.091417   -1.217767
H       -3.510444   -0.004838   -0.293416
C       -3.691510    2.604601    0.810279
H       -3.562545    3.212174   -0.091716
H       -4.680517    2.137172    0.768764
H       -3.667556    3.272232    1.677227
C       -2.162299   -2.220655    0.689278
C       -2.124173   -2.377817   -0.690120
H       -3.033666   -1.801126    1.184036
H       -1.463053   -2.754049    1.329867
H       -2.959099   -2.075846   -1.316365
H       -1.391674   -3.032527   -1.157570

41
Pd-C-c_115, G=-1090.746116 a.u.
C        2.341663    2.413434   -0.135543
C        1.610984    1.230456   -0.247592
C        2.160603   -0.003370    0.147800
C        3.469361   -0.013381    0.651865
C        4.211927    1.161309    0.764397
C        3.642368    2.371099    0.371717
H        1.913930    3.365175   -0.426594
H        3.918071   -0.952664    0.961149
H        5.222658    1.130899    1.158127
H        4.204860    3.295435    0.460504
C        1.622077   -2.578075    1.429682
H        1.056095   -3.514665    1.385658
H        2.687806   -2.826833    1.429450
H        1.375247   -2.066604    2.364482
C       -0.076899    2.329919   -1.603199
H       -0.976837    2.015401   -2.128643
H       -0.288640    3.221149   -1.006087
H        0.719262    2.533892   -2.323608
C        1.861672   -2.425833   -1.455548
H        2.935959   -2.592928   -1.326584
H        1.363300   -3.394553   -1.568143
H        1.700146   -1.845398   -2.368394
O        0.307349    1.224546   -0.757007
P        1.145372   -1.523236   -0.008721
Pd      -1.139540   -0.492333   -0.141701
C       -2.696346    1.704952    0.982753
C       -2.819411    0.722515   -0.171944
H       -2.754655    1.171104    1.940087
H       -1.719712    2.206823    0.963138
H       -2.759519    1.198418   -1.159172
H       -3.743155    0.139414   -0.121526
C       -3.808875    2.775520    0.938253
H       -3.762185    3.358930    0.012027
H       -4.800872    2.315345    0.997435
H       -3.705002    3.466727    1.781285
C       -2.378829   -2.058407    0.786799
C       -2.446500   -2.219180   -0.589002
H       -3.177214   -1.563204    1.331316
H       -1.692906   -2.650771    1.385051
H       -3.293475   -1.845944   -1.156716
H       -1.806439   -2.931427   -1.101757

35
Pd-C-c_116, G=-1106.471256 a.u.
C        4.561110   -0.704652    0.516708
C        4.910056    0.659343    0.449399
C        4.064566    1.704347    0.147919
C        3.326739   -1.302548    0.360537
C        2.693586    1.665778   -0.185914
C        2.027028   -0.781946    0.073783
C        1.799788    0.610108   -0.266426
H        5.374767   -1.388602    0.745289
H        5.948369    0.906723    0.651906
H        4.501524    2.699340    0.147509
H        3.322389   -2.381122    0.492563
H        2.280031    2.642834   -0.407853
O        0.517566    0.873712   -0.692593
C        0.252844    2.075191   -1.457437
H        0.194313    2.948705   -0.802669
H        1.026234    2.208463   -2.217571
H       -0.709513    1.909153   -1.936898
S        0.756921   -1.926950    0.121477
Pd      -1.302245   -0.541217   -0.113849
C       -2.598423    1.793212    1.006688
C       -2.824584    0.845034   -0.160737
H       -2.748029    1.263124    1.955508
H       -1.562285    2.162218    1.015296
H       -2.697671    1.321425   -1.142904
H       -3.812075    0.377220   -0.127904
C       -3.554275    3.005399    0.949773
H       -3.408919    3.584667    0.031141
H       -4.599734    2.681555    0.982053
H       -3.378512    3.669041    1.802906
C       -2.727587   -2.023795    0.633587
C       -2.731234   -2.084303   -0.755614
H       -3.514367   -1.503797    1.172167
H       -2.125551   -2.713212    1.219240
H       -3.513327   -1.603261   -1.335516
H       -2.123349   -2.814011   -1.283688

33
Pd-C-c_117, G=-1068.018601 a.u.
C        4.252145    1.428641    0.143122
C        2.920425    1.758741   -0.118683
C        1.941970    0.763281   -0.114425
C        2.257852   -0.582958    0.157237
C        3.608929   -0.879853    0.414583
C        4.594433    0.103667    0.407913
H        5.006809    2.209555    0.138503
H        2.665348    2.792453   -0.317804
H        3.870819   -1.913019    0.622580
H        5.626905   -0.166880    0.611670
O        0.591280    1.064796   -0.378784
C        0.308680    2.372831   -0.888603
H       -0.745323    2.383145   -1.154719
H        0.501678    3.135413   -0.126849
H        0.918221    2.569081   -1.776465
S        1.060134   -1.881357    0.188930
Pd      -0.953935   -0.561299   -0.148696
C       -2.784396    1.575511    0.865806
C       -2.625995    0.673730   -0.355812
H       -2.980296    0.960828    1.754927
H       -1.847421    2.110720    1.073562
H       -2.443439    1.247278   -1.276717
H       -3.533642    0.079985   -0.519302
C       -3.919997    2.604787    0.709730
H       -3.738296    3.268098   -0.144863
H       -4.882274    2.106395    0.542245
H       -4.015248    3.229157    1.606439
C       -2.264674   -2.117974    0.594464
C       -2.136956   -2.264972   -0.785272
H       -3.141546   -1.643138    1.024580
H       -1.657300   -2.708905    1.273066
H       -2.906789   -1.901276   -1.459322
H       -1.424085   -2.968385   -1.204473

37
Pd-C-c_118, G=-1107.686925 a.u.
C       -3.746758    1.955142   -0.534931
C       -2.527634    2.021871    0.146963
C       -1.739163    0.877962    0.257445
C       -2.168377   -0.336520   -0.309097
C       -3.385314   -0.381630   -0.995982
C       -4.178488    0.761236   -1.108321
H       -4.352372    2.852180   -0.618841
H       -2.205281    2.964633    0.572792
H       -3.705265   -1.319219   -1.439937
H       -5.122186    0.715991   -1.641708
O       -0.508640    0.880232    0.915106
C       -0.251563    1.946567    1.854457
H        0.618057    1.637474    2.432793
H       -0.038618    2.883544    1.332559
H       -1.113449    2.065575    2.515760
S       -1.170700   -1.824893   -0.199867
C       -1.577023   -2.430259    1.490266
H       -0.998404   -3.344108    1.647583
H       -1.313473   -1.686773    2.244136
H       -2.642398   -2.663739    1.537748
Pd       1.073804   -0.545203    0.036036
C        2.458764    1.906153   -0.750102
C        2.645706    0.761895    0.232466
H        2.556140    1.541459   -1.779990
H        1.451655    2.334431   -0.662240
H        2.548716    1.065288    1.283265
H        3.601451    0.248544    0.099152
C        3.500606    3.021168   -0.509263
H        3.410967    3.439892    0.499138
H        4.520516    2.640762   -0.628181
H        3.356131    3.833523   -1.228986
C        2.318504   -1.774992   -1.297409
C        2.472447   -2.250015   -0.003700
H        3.065327   -1.129168   -1.749673
H        1.609297   -2.236172   -1.979846
H        3.339087   -1.984736    0.594809
H        1.889200   -3.095103    0.352310

37
Pd-C-c_119, G=-1435.867081 a.u.
C       -4.530949    1.059046   -0.213462
C       -3.225133    1.488714    0.009999
C       -2.144206    0.587481    0.000705
C       -2.442778   -0.759616   -0.239692
C       -3.739647   -1.213176   -0.465654
C       -4.787027   -0.292203   -0.452187
H       -5.344813    1.776860   -0.201221
H       -3.043497    2.543420    0.195819
H       -3.926346   -2.265619   -0.648959
H       -5.801265   -0.636508   -0.628382
P       -0.437804    1.198608    0.310413
C       -0.513092    1.969490    1.982450
H        0.456815    2.415279    2.223403
H       -1.280660    2.748849    2.023632
H       -0.739375    1.203623    2.729090
C       -0.223354    2.618724   -0.840993
H        0.751913    3.082001   -0.664790
H       -0.263731    2.267196   -1.875471
H       -1.000084    3.374380   -0.688993
Cl      -1.162044   -1.997362   -0.268423
Pd       1.069437   -0.586523    0.141293
C        3.246151    1.111807   -0.990569
C        2.684843    0.688752    0.359979
H        3.517318    0.235267   -1.590484
H        2.492933    1.659862   -1.568699
H        2.379986    1.544903    0.968123
H        3.396774    0.094392    0.940684
C        4.493549    2.002456   -0.810206
H        4.256130    2.913682   -0.249780
H        5.286406    1.472444   -0.271279
H        4.890223    2.300085   -1.786470
C        2.499479   -2.405639   -0.391925
C        2.251544   -2.477303    0.946282
H        3.401186   -1.937738   -0.774904
H        1.899700   -2.957671   -1.111528
H        2.942390   -2.067376    1.677262
H        1.439422   -3.082450    1.342112

39
Pd-C-c_120, G=-1412.530321 a.u.
C       -4.694846   -0.995196   -0.508020
C       -3.419477   -1.498853   -0.428342
C       -2.147778   -0.863591   -0.188269
C       -5.151243    0.341731   -0.367988
C       -1.989474    0.558238    0.032292
C       -4.387269    1.452821   -0.113229
C       -2.978691    1.522394    0.063129
H       -5.469503   -1.731756   -0.707167
H       -3.339915   -2.572891   -0.573572
H       -6.222445    0.493578   -0.473216
H       -4.910571    2.402059   -0.033824
C       -0.328620    1.904861    2.028196
H       -0.558755    1.122077    2.756001
H        0.650919    2.325806    2.274684
H       -1.081432    2.696923    2.095563
H       -2.634944    2.535904    0.258549
C       -0.050602    2.620257   -0.783407
H        0.946971    3.041443   -0.627492
H       -0.128181    2.296286   -1.824884
H       -0.790025    3.403550   -0.590335
S       -0.821314   -1.945298   -0.181211
P       -0.244444    1.171266    0.338000
Pd       1.225312   -0.584827    0.140474
C        3.423893    1.120594   -1.039961
C        2.881114    0.690332    0.321566
H        3.669460    0.243536   -1.651837
H        2.659656    1.672510   -1.602417
H        2.622444    1.559389    0.937001
H        3.619324    0.106338    0.882014
C        4.681185    2.000977   -0.904143
H        4.468397    2.913616   -0.335109
H        5.484934    1.465441   -0.386435
H        5.055336    2.297975   -1.890106
C        2.684889   -2.379558   -0.410537
C        2.463969   -2.455574    0.931629
H        3.561887   -1.880225   -0.810009
H        2.086968   -2.950495   -1.116002
H        3.152523   -2.015827    1.646929
H        1.678002   -3.084007    1.341716

37
Pd-C-c_121, G=-1374.085695 a.u.
C       -4.537083    1.023969   -0.268001
C       -3.246422    1.488147   -0.035805
C       -2.156116    0.603125   -0.017139
C       -2.346967   -0.782016   -0.231287
C       -3.664719   -1.232312   -0.463058
C       -4.735221   -0.346416   -0.482028
H       -5.375439    1.714182   -0.282976
H       -3.085618    2.551055    0.133804
H       -3.831773   -2.292244   -0.630126
H       -5.737657   -0.725550   -0.665744
P       -0.457765    1.178831    0.306121
C       -0.505664    1.947219    1.985059
H        0.476119    2.363450    2.230663
H       -1.257941    2.742055    2.033456
H       -0.753116    1.176707    2.720100
C       -0.191027    2.625987   -0.807393
H        0.791807    3.064323   -0.610945
H       -0.224958    2.292367   -1.848074
H       -0.958940    3.391500   -0.653896
S       -1.022243   -1.954709   -0.217067
Pd       0.989167   -0.598032    0.138055
C        3.280049    1.103786   -0.959002
C        2.676595    0.650596    0.372551
H        3.525360    0.233267   -1.582657
H        2.541766    1.678207   -1.534406
H        2.435839    1.522570    0.994584
H        3.404594    0.054215    0.939783
C        4.548618    1.958364   -0.784209
H        4.336984    2.865097   -0.203643
H        5.328686    1.401272   -0.250768
H        4.960190    2.268443   -1.753017
C        2.388306   -2.398833   -0.442407
C        2.143347   -2.500765    0.895164
H        3.285516   -1.914948   -0.815409
H        1.776132   -2.924795   -1.169016
H        2.834283   -2.096938    1.629202
H        1.326660   -3.106968    1.275163

41
Pd-C-c_122, G=-1413.752137 a.u.
C        4.462073    1.271469    0.057571
C        3.139209    1.701843   -0.025913
C        2.078978    0.780323   -0.041491
C        2.379950   -0.592575    0.024947
C        3.710324   -1.025008    0.087286
C        4.747832   -0.094184    0.112823
H        5.267051    1.999711    0.070510
H        2.934908    2.767645   -0.079515
H        3.932893   -2.087615    0.107570
H        5.776827   -0.436439    0.164269
P        0.342483    1.365799   -0.187506
C        0.321501    2.387904   -1.720697
H       -0.673988    2.819856   -1.859098
H        1.054097    3.199381   -1.665295
H        0.550355    1.756858   -2.583611
C        0.116242    2.586588    1.172650
H       -0.878180    3.035631    1.093729
H        0.198192    2.086395    2.141368
H        0.865816    3.382279    1.116953
S        1.090287   -1.857200   -0.007354
C        1.102559   -2.417685    1.745558
H        0.838795   -1.600670    2.419273
H        0.367343   -3.222045    1.826334
H        2.090732   -2.811598    1.991122
Pd      -1.057267   -0.490904   -0.258370
C       -3.334839    0.955930    1.039261
C       -2.730384    0.754320   -0.347739
H       -3.570750   -0.009821    1.503733
H       -2.613526    1.445128    1.705863
H       -2.471627    1.709119   -0.814806
H       -3.419845    0.235061   -1.021518
C       -4.619561    1.806070    0.976849
H       -4.419506    2.798651    0.557312
H       -5.382392    1.326599    0.353388
H       -5.040057    1.941861    1.979101
C       -2.502915   -2.388723   -0.131212
C       -2.174438   -2.229861   -1.443247
H       -3.422400   -1.980007    0.275847
H       -1.954839   -3.074295    0.509577
H       -2.815663   -1.683476   -2.128348
H       -1.341002   -2.766895   -1.888361

31
Pd-C-c_123, G=-1451.572313 a.u.
C        4.708040   -0.720889    0.383299
C        5.162263    0.593434    0.117059
C        4.387816    1.687277   -0.188345
C        3.427746   -1.225246    0.403788
C        2.978835    1.751603   -0.306349
C        2.137428   -0.628466    0.170626
C        2.020177    0.771049   -0.156120
H        5.486827   -1.445902    0.606277
H        6.237092    0.747555    0.160889
H        4.903770    2.627005   -0.363916
H        3.357639   -2.283202    0.640497
H        2.595647    2.736711   -0.557694
S        0.823434   -1.705837    0.319603
Cl       0.381763    1.420554   -0.427030
Pd      -1.333719   -0.474575   -0.123918
C       -3.128801    1.638488    0.816354
C       -2.970167    0.755200   -0.410167
H       -3.364477    1.028425    1.697416
H       -2.194455    2.170099    1.040391
H       -2.686097    1.306628   -1.315971
H       -3.867010    0.166511   -0.618494
C       -4.252854    2.678510    0.608341
H       -4.035573    3.332947   -0.242641
H       -5.214588    2.188423    0.423516
H       -4.356377    3.303905    1.501170
C       -2.711977   -2.100921    0.450728
C       -2.500722   -2.184379   -0.917295
H       -3.612180   -1.644443    0.851570
H       -2.138741   -2.712815    1.142273
H       -3.223154   -1.787590   -1.624267
H       -1.748851   -2.853776   -1.326469

35
Pd-C-c_124, G=-1429.461736 a.u.
C       -4.630301   -0.724826   -0.566392
C       -4.973016    0.644451   -0.718135
C       -4.147614    1.727226   -0.543831
C       -3.411138   -1.300738   -0.301587
C       -2.780873    1.727667   -0.157706
C       -2.101319   -0.732412   -0.101105
C       -1.895034    0.690758    0.065417
H       -5.449919   -1.426181   -0.702481
H       -6.005858    0.850202   -0.987089
H       -4.584848    2.711152   -0.690044
H       -3.412166   -2.386874   -0.265617
H       -2.362684    2.722678   -0.023350
S       -0.832496   -1.870756   -0.055319
S       -0.252487    1.285965    0.592519
C       -0.438446    1.159263    2.423677
H       -0.678747    0.136513    2.716825
H        0.522466    1.454512    2.850797
H       -1.214480    1.855758    2.747367
Pd       1.273811   -0.517313    0.098580
C        2.999146    1.626185   -1.081418
C        2.897100    0.785913    0.184963
H        3.106496    0.978995   -1.961576
H        2.079361    2.205527   -1.232070
H        2.727291    1.400199    1.078148
H        3.795949    0.184396    0.350682
C        4.198386    2.593957   -1.021402
H        4.108478    3.284915   -0.175661
H        5.142786    2.049214   -0.912397
H        4.256422    3.189017   -1.939206
C        2.640523   -2.060324   -0.865131
C        2.631682   -2.303077    0.487220
H        3.438784   -1.490453   -1.330480
H        1.977611   -2.599316   -1.536626
H        3.420098   -1.930102    1.134262
H        1.962783   -3.041374    0.921241

29
Pd-C-c_125, G=-1413.146689 a.u.
C        3.774156   -0.784730    0.343976
C        2.440433   -0.430903    0.145560
C        2.016997    0.877846   -0.125715
C        3.044099    1.847285   -0.189116
C        4.380294    1.519668    0.004735
C        4.756080    0.199516    0.273267
H        4.032847   -1.818192    0.550690
H        2.760890    2.874860   -0.397125
H        5.134412    2.299755   -0.053647
H        5.798173   -0.063852    0.426205
S        0.355225    1.427026   -0.397766
Cl       1.249102   -1.755508    0.253701
Pd      -1.013146   -0.472093   -0.162438
C       -3.003058    1.571097    0.759115
C       -2.622307    0.777557   -0.483735
H       -3.232112    0.892833    1.591784
H       -2.154421    2.184371    1.080345
H       -2.324478    1.425378   -1.313043
H       -3.437601    0.126034   -0.818234
C       -4.222300    2.475719    0.495985
H       -4.014484    3.193852   -0.305847
H       -5.100552    1.888782    0.200079
H       -4.485663    3.043782    1.395966
C       -2.369057   -2.080385    0.658083
C       -2.182808   -2.326629   -0.684140
H       -3.253823   -1.565773    1.019897
H       -1.770051   -2.584244    1.412058
H       -2.912972   -2.016423   -1.425304
H       -1.428953   -3.029915   -1.028438

33
Pd-C-c_126, G=-1391.026718 a.u.
C        2.363827   -0.286252   -0.036207
C        1.941452    1.057912   -0.090806
C        2.947958    2.044944   -0.156127
C        4.296373    1.707004   -0.173642
C        4.696793    0.366779   -0.133625
C        3.723369   -0.625831   -0.070110
H        2.648419    3.088048   -0.199810
H        5.042503    2.495643   -0.228620
H        5.749151    0.100323   -0.161078
H        4.009416   -1.674191   -0.050886
S        1.167547   -1.622747    0.079129
S        0.252581    1.597200   -0.088203
C        1.156846   -1.902836    1.897608
H        0.868482   -0.986147    2.415191
H        0.430552   -2.693008    2.105932
H        2.149094   -2.227622    2.218724
Pd      -1.019827   -0.372914   -0.277354
C       -3.168403    1.423661    0.840835
C       -2.683438    0.858449   -0.490478
H       -3.404920    0.608022    1.538526
H       -2.367839    2.007812    1.309006
H       -2.383627    1.650592   -1.183029
H       -3.459952    0.251062   -0.971792
C       -4.414613    2.312256    0.669917
H       -4.203461    3.161908    0.009835
H       -5.248947    1.749888    0.232333
H       -4.748621    2.711530    1.635370
C       -2.385336   -2.146390    0.094152
C       -2.089079   -2.107841   -1.249238
H       -3.305460   -1.721153    0.482525
H       -1.840510   -2.799930    0.770015
H       -2.765485   -1.652782   -1.965780
H       -1.293299   -2.718339   -1.666657

33
Pd-C-c_127, G=-1452.797367 a.u.
C        3.731204   -0.905910   -0.072627
C        2.431331   -0.476276    0.172599
C        2.018616    0.827004   -0.141347
C        2.945035    1.698526   -0.729313
C        4.251142    1.278245   -0.982699
C        4.641994   -0.018951   -0.652489
H        4.025994   -1.918218    0.181837
H        2.633461    2.705750   -0.988186
H        4.957125    1.964157   -1.439451
H        5.656109   -0.352864   -0.848028
S        0.358315    1.454803    0.150241
C        0.403545    1.799750    1.960251
H        1.142364    2.583429    2.139421
H       -0.589291    2.159571    2.239547
H        0.650076    0.899419    2.524190
Cl       1.307355   -1.639423    0.900790
Pd      -1.037509   -0.559441   -0.077116
C       -3.238449    1.422331    0.215781
C       -2.600814    0.542026   -0.842212
H       -3.588734    0.820020    1.063060
H       -2.513165    2.144686    0.609843
H       -2.120227    1.103902   -1.649417
H       -3.305117   -0.179402   -1.263004
C       -4.435342    2.195881   -0.382596
H       -4.120035    2.833770   -1.214888
H       -5.207046    1.511129   -0.749797
H       -4.886605    2.834709    0.383474
C       -2.388279   -2.352058    0.224661
C       -1.819337   -2.469414   -1.021436
H       -3.392602   -1.958882    0.353990
H       -1.955377   -2.850086    1.089159
H       -2.349461   -2.168164   -1.920338
H       -0.913991   -3.052207   -1.172796

35
Pd-C-c_128, G=-721.726795 a.u.
C       -3.006308    1.830671   -0.214425
C       -2.604904   -0.623145   -0.343934
C       -2.191568    2.878385    0.040152
C       -0.875640    1.028235    0.100910
H       -2.401921    3.934767    0.106805
N       -0.904788    2.369355    0.232587
N       -2.191598    0.701619   -0.172926
C        0.231161    3.250046    0.519433
H        0.577491    3.726821   -0.401260
H       -0.088855    4.016440    1.228429
H        1.036225    2.669444    0.958967
H       -3.666284   -0.757099   -0.560588
H       -4.066382    1.782204   -0.410537
N       -1.756111   -1.561974   -0.239938
C       -2.196756   -2.940035   -0.423711
H       -1.642229   -3.386337   -1.255084
H       -1.971753   -3.512690    0.481371
H       -3.270533   -3.015123   -0.633054
Pd       0.342136   -0.678129    0.167234
C        2.641678    0.940734   -0.856931
C        2.142106    0.285698    0.428011
H        2.733819    0.188311   -1.650565
H        1.917059    1.676968   -1.225416
H        2.009581    0.998442    1.247796
H        2.850609   -0.473650    0.775051
C        4.007496    1.623821   -0.652650
H        3.951047    2.412564    0.106939
H        4.766484    0.903628   -0.327198
H        4.355698    2.079236   -1.586029
C        1.513692   -2.601775   -0.351310
C        1.246836   -2.637191    0.989324
H        2.468883   -2.252004   -0.730468
H        0.868711   -3.099737   -1.069968
H        1.977177   -2.314574    1.725016
H        0.377647   -3.159327    1.379741

31
Pd-C-c_129, G=-702.323235 a.u.
C       -3.558125    0.106450   -0.246438
C       -2.083373   -1.900555   -0.426862
C       -3.295080    1.398867    0.032546
C       -1.280153    0.342463    0.072808
H       -3.953652    2.250092    0.116699
N       -1.910010    1.516941    0.223692
N       -2.318855   -0.542818   -0.220170
C       -1.291492    2.805817    0.549734
H       -1.416153    3.494186   -0.290110
H       -1.774291    3.220275    1.438061
H       -0.235082    2.655646    0.746991
O       -0.963397   -2.373360   -0.360103
H       -2.976006   -2.498004   -0.649295
H       -4.484557   -0.407026   -0.454419
Pd       0.572972   -0.643514    0.120335
C        2.034289    1.789908   -0.778375
C        1.798980    0.958171    0.476416
H        2.464086    1.164953   -1.570548
H        1.087245    2.174735   -1.175978
H        1.335252    1.519897    1.292997
H        2.733744    0.532299    0.853450
C        2.987933    2.968009   -0.493581
H        2.578508    3.640960    0.268840
H        3.961429    2.613633   -0.137650
H        3.155364    3.552191   -1.404552
C        2.392617   -1.932494   -0.466256
C        2.148972   -2.154732    0.861269
H        3.162336   -1.239796   -0.793744
H        1.961897   -2.574682   -1.230663
H        2.711921   -1.645871    1.638403
H        1.513070   -2.975265    1.184729

31
Pd-C-c_130, G=-1025.278765 a.u.
C       -3.416923    0.958710   -0.235035
C       -2.504445   -1.314714   -0.471815
C       -2.866928    2.140427    0.101641
C       -1.147461    0.645916    0.095836
H       -3.313318    3.115514    0.221719
N       -1.494480    1.928667    0.297796
N       -2.363228    0.034271   -0.233844
C       -0.604327    3.021197    0.713485
H        0.222401    3.118420    0.011746
H       -1.180385    3.946731    0.717763
H       -0.226235    2.830252    1.719346
H       -3.520451   -1.611530   -0.727847
H       -4.433381    0.681208   -0.467496
S       -1.289646   -2.403117   -0.375068
Pd       0.520583   -0.620431    0.160292
C        2.298738    1.517708   -0.926098
C        1.939580    0.866609    0.406464
H        2.659646    0.760924   -1.633596
H        1.412886    1.963473   -1.397207
H        1.555338    1.577326    1.139919
H        2.808546    0.370814    0.849662
C        3.385187    2.597710   -0.751586
H        3.051118    3.398885   -0.081651
H        4.301804    2.172199   -0.328675
H        3.637895    3.048663   -1.717151
C        2.263289   -2.106762   -0.277101
C        1.981019   -2.200527    1.056448
H        3.073345   -1.482081   -0.640790
H        1.824155   -2.791100   -0.998265
H        2.551476   -1.651801    1.799754
H        1.300271   -2.956404    1.439332

34
Pd-C-c_131, G=-704.514274 a.u.
C        2.173464    0.975904    0.063520
C        3.517862    1.303363    0.243507
C        4.442905    0.274650    0.439006
C        3.988749   -1.040603    0.445523
C        2.623354   -1.282828    0.256319
N        1.733366   -0.305900    0.069184
H        5.494726    0.500636    0.582334
H        3.831902    2.342408    0.230934
H        4.668662   -1.872872    0.592845
H        2.237816   -2.298431    0.255139
C        1.163731    2.019478   -0.149983
H        1.513151    3.054905   -0.187996
N       -0.080957    1.744983   -0.297401
C       -1.022047    2.834731   -0.541557
H       -1.475558    2.699405   -1.528369
H       -1.819173    2.798726    0.205531
H       -0.530458    3.812799   -0.501674
Pd      -0.539930   -0.377752   -0.208265
C       -3.179348    0.229843    0.981525
C       -2.568936   -0.121231   -0.370623
H       -3.052174   -0.602499    1.684861
H       -2.665420    1.089901    1.430959
H       -2.677051    0.684632   -1.104852
H       -3.013217   -1.029128   -0.789461
C       -4.681766    0.553586    0.851533
H       -4.848909    1.410507    0.189219
H       -5.236179   -0.298824    0.444044
H       -5.106879    0.795307    1.831379
C       -0.904418   -2.515589    0.339986
C       -0.690208   -2.458509   -1.019733
H       -1.908809   -2.572212    0.747766
H       -0.099488   -2.752108    1.031298
H       -1.516742   -2.460984   -1.723732
H        0.293660   -2.635917   -1.446646

32
Pd-C-c_132, G=-666.009834 a.u.
C        2.081335    1.122174    0.096535
C        2.674079    2.396307    0.077159
C        1.643932    3.307127   -0.198600
C        0.467404    2.552668   -0.336040
N        0.724209    1.239807   -0.157488
H        3.721563    2.617799    0.241389
H        1.726870    4.382340   -0.291605
H       -0.533798    2.902846   -0.553782
C        2.616291   -0.176284    0.306110
H        3.687715   -0.279476    0.511915
N        1.852879   -1.229326    0.254422
C        2.428234   -2.540274    0.476488
H        3.508847   -2.493208    0.675086
H        1.946530   -3.031714    1.332467
H        2.272157   -3.182942   -0.400414
Pd      -0.268190   -0.579618   -0.164451
C       -2.657712    0.972741    0.752020
C       -2.086794    0.319753   -0.505958
H       -2.808674    0.217426    1.535801
H       -1.936986    1.692627    1.157700
H       -1.895785    1.060031   -1.291429
H       -2.783998   -0.427340   -0.907422
C       -3.994928    1.687236    0.484728
H       -3.876118    2.479395   -0.264662
H       -4.751529    0.987352    0.108637
H       -4.388281    2.147198    1.399464
C       -1.296675   -2.441184    0.467876
C       -1.006877   -2.543260   -0.876874
H       -2.286588   -2.153726    0.808617
H       -0.641761   -2.875343    1.218108
H       -1.758628   -2.338797   -1.633060
H       -0.114151   -3.057435   -1.221270

30
Pd-C-c_133, G=-685.101598 a.u.
C       -2.251318   -0.611057   -0.172879
C       -3.601079   -0.269818   -0.205925
C       -3.972858    1.051147    0.065035
C       -2.974340    1.972507    0.358393
C       -1.637101    1.551848    0.370918
N       -1.275133    0.293835    0.111153
H       -5.016999    1.346454    0.047339
H       -4.344529   -1.026324   -0.438310
H       -3.209119    3.008599    0.577938
H       -0.839753    2.251283    0.597104
C       -1.815910   -1.998174   -0.441003
H       -2.599517   -2.735064   -0.674900
O       -0.639276   -2.342996   -0.407735
Pd       0.753483   -0.567728    0.098616
C        1.840578    2.045604   -0.718297
C        1.756249    1.158065    0.515545
H        2.422376    1.548212   -1.503535
H        0.843274    2.226437   -1.140343
H        1.160559    1.594053    1.327842
H        2.746032    0.908961    0.907875
C        2.500428    3.399975   -0.382625
H        1.927758    3.948153    0.374146
H        3.516802    3.261011    0.000899
H        2.560609    4.024416   -1.279950
C        2.663599   -1.550199   -0.489588
C        2.432196   -1.833922    0.840300
H        3.362801   -0.773923   -0.786258
H        2.349290   -2.239417   -1.269810
H        2.935240   -1.287956    1.633156
H        1.922451   -2.748150    1.135012

32
Pd-C-c_134, G=-686.254685 a.u.
C        1.444807    1.910343   -0.142896
H        1.812782    2.938273   -0.194304
N        0.189605    1.659567   -0.323227
C       -0.696816    2.782179   -0.628362
H       -1.118038    2.651817   -1.630458
H       -1.521037    2.808546    0.089378
H       -0.163366    3.738157   -0.591089
C        2.438686    0.915219    0.120385
C        3.789219    0.990193    0.356177
O        2.043325   -0.407732    0.153242
C        4.250586   -0.344297    0.546158
H        4.380381    1.895269    0.390153
C        3.160302   -1.151763    0.414047
H        5.262019   -0.663173    0.753410
H        3.014649   -2.219697    0.471155
Pd      -0.413312   -0.419231   -0.211390
C       -2.985865    0.369341    0.981157
C       -2.413689   -0.028017   -0.369016
H       -2.904465   -0.461178    1.691956
H       -2.425516    1.207218    1.413593
H       -2.451727    0.771946   -1.113932
H       -2.889911   -0.922838   -0.777725
C       -4.470639    0.771656    0.840064
H       -4.590578    1.628630    0.168315
H       -5.070908   -0.054960    0.445385
H       -4.877744    1.048019    1.818027
C       -0.867631   -2.528215    0.377046
C       -0.652862   -2.502522   -0.984016
H       -1.872398   -2.543174    0.788403
H       -0.069204   -2.783234    1.069950
H       -1.477826   -2.490232   -1.690247
H        0.324816   -2.724588   -1.405865

34
Pd-C-c_135, G=-991.112504 a.u.
C        2.336528    0.908447    0.109483
C        3.718915    1.075865    0.268871
C        4.538800   -0.043597    0.405433
C        3.955886   -1.306852    0.379335
C        2.570836   -1.396913    0.214929
N        1.772376   -0.333932    0.081791
H        5.610832    0.072931    0.529948
H        4.138652    2.076318    0.285055
H        4.547686   -2.209808    0.482444
H        2.090361   -2.370231    0.189816
C        1.457356    2.063113   -0.030421
H        1.914957    3.049271   -0.017498
C       -1.079656    3.438210   -0.372063
H       -1.591406    3.474896   -1.339179
H       -1.831087    3.531351    0.418347
H       -0.376290    4.272399   -0.302830
P       -0.192534    1.836931   -0.201135
Pd      -0.566195   -0.459446   -0.194259
C       -3.288673    0.055797    0.931120
C       -2.623862   -0.310839   -0.389947
H       -3.001428   -0.653955    1.717467
H       -2.951260    1.042844    1.271287
H       -2.801659    0.433208   -1.172459
H       -2.963297   -1.283318   -0.758289
C       -4.824946    0.061937    0.796248
H       -5.155321    0.784442    0.041692
H       -5.202176   -0.924745    0.505579
H       -5.289878    0.332380    1.750218
C       -0.809774   -2.713565    0.293716
C       -0.585525   -2.613296   -1.052111
H       -1.815222   -2.801667    0.694060
H       -0.000940   -2.897063    0.996265
H       -1.403726   -2.615489   -1.766072
H        0.412249   -2.705530   -1.473002

30
Pd-C-c_136, G=-1008.064257 a.u.
C       -2.299309   -0.392553   -0.134862
C       -3.615844    0.085745   -0.149709
C       -3.867372    1.431795    0.122129
C       -2.786156    2.257325    0.400742
C       -1.494122    1.712229    0.394634
N       -1.240181    0.428269    0.134131
H       -4.881763    1.817415    0.116101
H       -4.429070   -0.598031   -0.370453
H       -2.917684    3.311113    0.621883
H       -0.640291    2.343314    0.608258
C       -2.061568   -1.802376   -0.402408
H       -2.951227   -2.394201   -0.618838
S       -0.607602   -2.557001   -0.396790
Pd       0.790706   -0.479542    0.133409
C        1.832604    2.134768   -0.798937
C        1.776967    1.299939    0.473951
H        2.410366    1.608565   -1.568757
H        0.828930    2.282657   -1.218505
H        1.197133    1.763244    1.281819
H        2.778333    1.086547    0.857780
C        2.478776    3.511992   -0.539394
H        1.908170    4.089613    0.196956
H        3.501015    3.404568   -0.161180
H        2.521018    4.093112   -1.466539
C        2.772164   -1.393784   -0.373645
C        2.541218   -1.608650    0.968717
H        3.414655   -0.586113   -0.710795
H        2.533777   -2.153642   -1.113323
H        2.986885   -0.974061    1.728778
H        2.106018   -2.539624    1.322426

28
Pd-C-c_137, G=-646.614962 a.u.
C       -2.413060   -0.039581   -0.155970
C       -3.502927    0.858446   -0.114595
C       -2.972437    2.105386    0.213495
C       -1.578909    1.925699    0.361336
N       -1.238729    0.648185    0.140084
H       -4.540898    0.612238   -0.300903
H       -3.509919    3.036752    0.336307
H       -0.832445    2.668305    0.616559
C       -2.328240   -1.423363   -0.416204
H       -3.252593   -1.973060   -0.650270
O       -1.243708   -2.066456   -0.392647
Pd       0.414645   -0.605644    0.110260
C        2.021293    1.781848   -0.655807
C        1.740703    0.887665    0.549430
H        2.457150    1.190962   -1.472644
H        1.081389    2.192969   -1.043265
H        1.269032    1.444896    1.367357
H        2.664677    0.434357    0.929691
C        2.977783    2.937760   -0.309016
H        2.558122    3.575324    0.478603
H        3.943495    2.560721    0.049324
H        3.167710    3.568162   -1.185921
C        2.033348   -1.942397   -0.592640
C        1.787983   -2.221180    0.735528
H        2.873138   -1.322083   -0.891965
H        1.549281   -2.514218   -1.379900
H        2.425225   -1.829449    1.522971
H        1.100495   -3.013587    1.019352

28
Pd-C-c_138, G=-969.588455 a.u.
C       -2.358687    0.561297   -0.105958
C       -3.180179    1.726254   -0.040639
C       -2.345294    2.785291    0.268309
C       -1.037080    2.241441    0.382346
N       -1.035718    0.925963    0.159727
H       -4.250522    1.750338   -0.201912
H       -2.613681    3.824969    0.402205
H       -0.122260    2.771348    0.616635
C       -2.705338   -0.757412   -0.362553
H       -3.754559   -0.973362   -0.562158
S       -1.616587   -2.051693   -0.382683
Pd       0.411448   -0.591965    0.141802
C        2.333160    1.546283   -0.728783
C        1.938498    0.757480    0.517673
H        2.684974    0.861813   -1.512781
H        1.456146    2.056946   -1.145160
H        1.555126    1.409923    1.310916
H        2.798191    0.207321    0.920415
C        3.434730    2.583770   -0.442589
H        3.105719    3.313488    0.307481
H        4.342698    2.102547   -0.058997
H        3.704716    3.134925   -1.351575
C        1.915224   -2.099981   -0.492811
C        1.647802   -2.297197    0.845550
H        2.794625   -1.549504   -0.813195
H        1.406089   -2.679115   -1.257840
H        2.306346   -1.905576    1.615026
H        0.918210   -3.033649    1.169620

28
Pd-C-c_139, G=-666.838713 a.u.
C        2.550949   -0.300208    0.156774
C        3.756682    0.355807    0.081748
C        3.476901    1.698646   -0.292790
C        2.120826    1.788410   -0.425106
O        1.530882    0.588264   -0.156789
H        4.728556   -0.079752    0.272434
H        4.188238    2.497572   -0.446443
H        1.453576    2.594277   -0.691566
C        2.169561   -1.647488    0.467409
H        2.983584   -2.343202    0.715704
O        0.996315   -2.046113    0.465153
Pd      -0.643490   -0.541991   -0.061282
C       -1.821213    1.968518    0.662345
C       -1.914010    0.982086   -0.488323
H       -2.266840    1.540518    1.568018
H       -0.771917    2.196887    0.900335
H       -1.488091    1.355345   -1.430537
H       -2.932963    0.629884   -0.665506
C       -2.546209    3.290501    0.316068
H       -2.105565    3.768563   -0.565409
H       -3.607077    3.113907    0.112213
H       -2.472699    3.987782    1.156570
C       -2.308300   -1.859366    0.462575
C       -2.032522   -2.027825   -0.889374
H       -3.150232   -1.257179    0.792353
H       -1.872634   -2.525790    1.203355
H       -2.644020   -1.553215   -1.651650
H       -1.374942   -2.825718   -1.225764

28
Pd-C-c_140, G=-989.817851 a.u.
C       -3.120444    1.201585    0.381010
C       -4.297727    0.499268    0.430810
C       -3.954248   -0.854399    0.221994
C       -2.576376   -0.908042    0.054335
O       -2.068430    0.377898    0.154925
H       -2.887982    2.251212    0.486047
H       -5.282422    0.911965    0.597742
H       -4.623628   -1.703888    0.194185
C       -1.706060   -1.984382   -0.179154
H       -2.187176   -2.960425   -0.241426
S       -0.051614   -1.955092   -0.369680
Pd       0.522732    0.389382   -0.166566
C        3.091629   -0.732349    0.802955
C        2.506416   -0.094640   -0.441516
H        3.006369   -0.055701    1.661681
H        2.551751   -1.650099    1.061939
H        2.479762   -0.759898   -1.309950
H        2.997979    0.843079   -0.711378
C        4.582291   -1.070131    0.569311
H        4.705539   -1.773310   -0.260967
H        5.166360   -0.170900    0.346294
H        5.001138   -1.531450    1.469431
C        1.069390    2.473764    0.550119
C        0.827884    2.547569   -0.800379
H        2.079671    2.400140    0.941922
H        0.295369    2.707304    1.277618
H        1.635577    2.532920   -1.526421
H       -0.147268    2.836305   -1.186092

39
Pd-C-c_141, G=-836.814740 a.u.
C        2.656876    1.564340    0.013337
C        2.072030   -0.850260    0.152945
C        3.438214   -1.105719    0.336246
C        4.379585   -0.053003    0.357204
C        4.030522    1.272590    0.199392
C        1.887456    2.693448   -0.187695
C        0.442401    0.935947   -0.189189
H        3.769504   -2.128526    0.459616
H        5.426777   -0.307794    0.502448
H        4.759431    2.073933    0.212828
H        2.167985    3.732075   -0.259756
N        0.570516    2.281298   -0.309330
N        1.733678    0.508312    0.004083
C       -0.512464    3.234584   -0.511519
H       -0.774459    3.723779    0.431948
H       -0.188907    3.992976   -1.229643
H       -1.381815    2.715792   -0.904477
N        1.031296   -1.676346    0.094063
C        1.325130   -3.086447    0.244926
H        0.402159   -3.669647    0.180281
H        2.005176   -3.460382   -0.538397
H        1.790926   -3.316509    1.217544
Pd      -0.881130   -0.646807   -0.186279
C       -3.063126    1.147234    0.922912
C       -2.632164    0.456352   -0.373691
H       -3.180363    0.399614    1.719595
H       -2.276135    1.826190    1.274520
H       -2.519141    1.177453   -1.192205
H       -3.420841   -0.238857   -0.693591
C       -4.380231    1.929865    0.777690
H       -4.291508    2.719213    0.020115
H       -5.199639    1.269760    0.466936
H       -4.672732    2.404483    1.722810
C       -2.151694   -2.424152    0.441453
C       -1.958877   -2.505878   -0.914818
H       -3.060470   -1.999776    0.856150
H       -1.510561   -2.956561    1.137320
H       -2.707265   -2.147703   -1.614588
H       -1.156525   -3.102681   -1.337460

43
Pd-C-c_142, G=-876.489615 a.u.
C        2.577124    1.734585   -0.080496
C        2.159952   -0.662738    0.158202
C        3.504817   -0.871243    0.180536
C        4.430041    0.218879    0.066026
C        3.979716    1.501756   -0.047768
C        1.765634    2.834345   -0.215970
C        0.377412    1.033654   -0.091789
H        3.885301   -1.878266    0.304423
H        5.493703    0.008038    0.083938
H        4.656832    2.344914   -0.126567
H        2.014495    3.878926   -0.315111
N        0.462455    2.384451   -0.216916
N        1.692051    0.639420    0.007513
C       -0.666689    3.303538   -0.386544
H       -1.456767    3.053756    0.318799
H       -0.317646    4.317220   -0.186195
H       -1.046602    3.249892   -1.409497
N        1.133923   -1.659251    0.329595
C        1.405800   -2.885324   -0.457192
H        2.305208   -3.410258   -0.110712
H        0.559063   -3.566364   -0.345063
H        1.524604   -2.624479   -1.510730
C        0.992535   -1.990853    1.778883
H        0.154509   -2.678834    1.908543
H        1.905459   -2.462267    2.165262
H        0.790558   -1.078764    2.344034
Pd      -0.950492   -0.551829   -0.215448
C       -3.216400    0.987196    0.954432
C       -2.663397    0.580573   -0.409451
H       -3.422929    0.096512    1.561431
H       -2.474506    1.565610    1.519926
H       -2.428242    1.438245   -1.041678
H       -3.383699   -0.040665   -0.951239
C       -4.512509    1.809753    0.817425
H       -4.342731    2.733061    0.250950
H       -5.290419    1.239636    0.297351
H       -4.901022    2.086381    1.803501
C       -2.295005   -2.426179   -0.026654
C       -1.968586   -2.280976   -1.347261
H       -3.233850   -2.053297    0.370405
H       -1.741040   -3.100967    0.620371
H       -2.632256   -1.785266   -2.048401
H       -1.137055   -2.822757   -1.788755

35
Pd-C-c_143, G=-817.433454 a.u.
C        2.823468    1.183804    0.029794
C        1.997405   -1.169870    0.178818
C        3.320507   -1.561017    0.365260
C        4.367117   -0.607598    0.384981
C        4.157558    0.745656    0.222184
C        2.167441    2.382522   -0.176984
C        0.557920    0.773692   -0.178703
H        3.522493   -2.617737    0.492265
H        5.382434   -0.967017    0.534096
H        4.968347    1.464304    0.236333
H        2.545572    3.389699   -0.250374
N        0.816027    2.097442   -0.301098
N        1.802243    0.220513    0.021075
C       -0.180913    3.138945   -0.511288
H       -0.355578    3.693511    0.416146
H        0.176647    3.829841   -1.279814
H       -1.110118    2.682597   -0.841948
O        0.946278   -1.897627    0.131262
Pd      -0.869186   -0.706737   -0.169070
C       -2.980453    1.173705    0.879688
C       -2.553046    0.455152   -0.401417
H       -3.140995    0.440780    1.681758
H       -2.175441    1.828690    1.236095
H       -2.379452    1.162684   -1.221133
H       -3.353235   -0.219294   -0.735648
C       -4.264896    2.001481    0.695303
H       -4.132088    2.775503   -0.071319
H       -5.101983    1.367135    0.378758
H       -4.556362    2.500138    1.627953
C       -2.130900   -2.473438    0.521766
C       -1.933629   -2.606670   -0.827787
H       -3.052393   -2.060711    0.921608
H       -1.454776   -2.941679    1.231180
H       -2.690034   -2.303287   -1.545580
H       -1.094090   -3.178101   -1.212747

43
Pd-C-c_144, G=-1163.124603 a.u.
C        2.280061    2.138520   -0.005281
C        2.226800   -0.292325    0.241183
C        3.559544   -0.263769    0.528653
C        4.294614    0.965996    0.580299
C        3.667890    2.147068    0.306552
C        1.351398    3.089055   -0.346940
C        0.236995    1.099335   -0.299021
H        4.080279   -1.198136    0.711118
H        5.351379    0.944363    0.823165
H        4.196618    3.093996    0.317284
H        1.457056    4.154103   -0.478710
N        0.148875    2.441967   -0.522378
N        1.572514    0.919447    0.001668
C       -1.041608    3.177442   -0.962110
H       -1.800658    3.180255   -0.180478
H       -0.744482    4.204342   -1.176649
H       -1.439715    2.725631   -1.870824
C        1.989282   -2.752447   -1.267271
H        3.027372   -2.981015   -1.005995
H        1.448217   -3.694466   -1.406985
H        1.969270   -2.200671   -2.211359
C        1.453224   -2.743228    1.585209
H        0.907212   -3.690397    1.520781
H        2.515655   -2.966884    1.724210
H        1.086222   -2.190419    2.454538
P        1.147269   -1.762530    0.048875
Pd      -1.023424   -0.585966   -0.248283
C       -3.067687    1.100553    1.169055
C       -2.799830    0.519816   -0.218819
H       -3.072796    0.298511    1.919230
H       -2.257989    1.778102    1.470098
H       -2.766856    1.284686   -0.994724
H       -3.591989   -0.183594   -0.497025
C       -4.412630    1.849257    1.233666
H       -4.437764    2.688325    0.527731
H       -5.247700    1.184471    0.985206
H       -4.589071    2.249384    2.238314
C       -2.330261   -2.431272    0.320370
C       -2.229112   -2.406244   -1.042974
H       -3.181625   -1.995498    0.833130
H       -1.680863   -3.058325    0.923844
H       -2.993696   -1.947995   -1.662073
H       -1.487427   -3.002822   -1.566390

35
Pd-C-c_145, G=-1140.406452 a.u.
C        2.776397    1.372750   -0.007564
C        2.207365   -1.015666    0.221110
C        3.550050   -1.260492    0.426400
C        4.510837   -0.214910    0.425330
C        4.148603    1.091223    0.209112
C        2.032782    2.501493   -0.265385
C        0.551524    0.768159   -0.201256
H        3.860627   -2.286600    0.583876
H        5.554584   -0.464747    0.593756
H        4.868825    1.901332    0.195722
H        2.336001    3.529971   -0.378054
N        0.714131    2.108077   -0.376352
N        1.839354    0.320859    0.020194
C       -0.339000    3.064802   -0.704281
H       -1.131507    3.028739    0.041542
H        0.098635    4.064541   -0.714250
H       -0.754985    2.845737   -1.689748
S        0.948297   -2.201057    0.174280
Pd      -0.949510   -0.655912   -0.184507
C       -2.977227    1.255875    1.012231
C       -2.573436    0.655488   -0.336978
H       -3.204643    0.452284    1.725832
H       -2.136401    1.804022    1.459157
H       -2.364083    1.435126   -1.074330
H       -3.406540    0.063746   -0.739897
C       -4.196250    2.191140    0.914446
H       -3.995271    3.038001    0.245560
H       -5.068700    1.659806    0.514710
H       -4.471330    2.597324    1.895998
C       -2.442386   -2.301999    0.389011
C       -2.240996   -2.378128   -0.964610
H       -3.293671   -1.770539    0.802472
H       -1.879156   -2.924255    1.077583
H       -2.922812   -1.907396   -1.666028
H       -1.508848   -3.059192   -1.387343

39
Pd-C-c_146, G=-1180.064395 a.u.
C       -2.522295    1.729218   -0.008946
C       -2.197130   -0.646800   -0.444076
C       -3.493347   -0.731803   -0.855642
C       -4.349293    0.417731   -0.858393
C       -3.877281    1.623827   -0.427231
C       -1.724629    2.737632    0.472069
C       -0.399268    0.887684    0.339931
H       -3.878740   -1.695151   -1.170662
H       -5.375141    0.312412   -1.193610
H       -4.504127    2.508387   -0.398395
H       -1.954062    3.771029    0.678460
N       -0.471703    2.206012    0.677261
N       -1.684539    0.593200   -0.058772
C        0.614705    3.011224    1.245585
H        1.382707    3.202216    0.495601
H        0.195734    3.960821    1.579667
H        1.046537    2.493065    2.101971
S       -1.105836   -2.047135   -0.320641
C       -1.639373   -2.760684    1.294858
H       -2.676898   -3.090492    1.220255
H       -0.997347   -3.626895    1.474074
H       -1.517049   -2.033804    2.099113
Pd       1.024987   -0.629931    0.130227
C        2.894759    1.381611   -1.055624
C        2.676121    0.613471    0.244560
H        2.987744    0.684175   -1.897679
H        2.026053    2.011032   -1.286335
H        2.547437    1.267472    1.107526
H        3.522425   -0.048087    0.454964
C        4.161583    2.257114   -0.989555
H        4.095712    2.998190   -0.183903
H        5.054808    1.649032   -0.807938
H        4.308019    2.796090   -1.931859
C        2.423080   -2.260906   -0.752800
C        2.360465   -2.467186    0.597481
H        3.237894   -1.702304   -1.202479
H        1.780277   -2.805437   -1.438904
H        3.120360   -2.082666    1.270688
H        1.666762   -3.185359    1.026559

34
Pd-C-c_147, G=-1184.947492 a.u.
C        4.582920   -0.705792    0.340288
C        3.374346   -1.401561    0.351851
C        2.078841   -0.910673    0.167594
C        4.834927    0.656150    0.139435
C        1.652791    0.398069   -0.072745
C        3.915352    1.670355   -0.103013
C        2.522288    1.582473   -0.200352
H        5.460269   -1.324218    0.512488
H        3.446598   -2.470336    0.527132
H        5.878596    0.955509    0.175900
H        4.325626    2.669232   -0.235633
C        0.367568    2.129689   -0.464368
H       -0.558509    2.662366   -0.629573
C        1.645419    2.657883   -0.450909
H        1.923478    3.691655   -0.603370
N        0.355584    0.782667   -0.237651
Cl       0.827530   -2.159195    0.256349
Pd      -1.312148   -0.558891   -0.160037
C       -2.912940    1.695801    0.887356
C       -2.713312    0.916639   -0.401936
H       -3.293665    1.035522    1.675580
H       -1.960989    2.099710    1.251601
H       -2.297711    1.511332   -1.221957
H       -3.635850    0.440791   -0.744144
C       -3.910610    2.854683    0.672940
H       -3.548251    3.560991   -0.082525
H       -4.887856    2.483677    0.345828
H       -4.054371    3.404799    1.608605
C       -2.924527   -1.962613    0.484572
C       -2.736005   -2.122752   -0.872138
H       -3.740313   -1.360514    0.873187
H       -2.437334   -2.618898    1.201797
H       -3.391923   -1.650267   -1.597322
H       -2.088436   -2.904819   -1.261754

34
Pd-C-c_148, G=-1184.979934 a.u.
C        3.376167   -1.546893    0.403256
C        2.099912   -1.070748    0.201612
C        1.826991    0.304423   -0.029950
C        2.962795    1.183833   -0.054369
C        4.271119    0.678082    0.157203
C        4.475690   -0.661885    0.383786
H        3.532929   -2.606410    0.575236
C        2.738306    2.560530   -0.298810
H        5.106265    1.371553    0.133939
H        5.474687   -1.052686    0.545505
C        1.459182    3.015661   -0.506169
C        0.400546    2.091347   -0.459012
H        3.586651    3.238680   -0.321751
H        1.245973    4.060478   -0.702002
H       -0.611305    2.441327   -0.617344
N        0.550624    0.790501   -0.227512
Cl       0.789205   -2.252681    0.230894
Pd      -1.194931   -0.575757   -0.167906
C       -2.811755    1.629647    0.939644
C       -2.630442    0.872835   -0.366436
H       -3.172323    0.950886    1.721664
H       -1.857605    2.035742    1.297043
H       -2.250638    1.484058   -1.193035
H       -3.557815    0.394624   -0.691398
C       -3.822330    2.784619    0.767446
H       -3.479339    3.509386    0.020494
H       -4.801878    2.411694    0.449895
H       -3.953883    3.313580    1.716931
C       -2.804587   -2.009285    0.409447
C       -2.608806   -2.114327   -0.952952
H       -3.627543   -1.430135    0.817203
H       -2.316609   -2.690831    1.101893
H       -3.264815   -1.617023   -1.661176
H       -1.953505   -2.875072   -1.370223

34
Pd-C-c_149, G=-824.591141 a.u.
C        4.487221   -0.981212    0.377816
C        3.239941   -1.602530    0.380660
C        1.997236   -1.011505    0.183832
C        4.819468    0.367294    0.178617
C        1.656105    0.315153   -0.060489
C        3.973389    1.443135   -0.070663
C        2.576232    1.447823   -0.181540
H        5.327644   -1.647027    0.555963
H        3.211460   -2.674287    0.554725
H        5.879804    0.599167    0.224104
H        4.453621    2.411113   -0.197330
C        0.444364    2.089483   -0.460580
H       -0.458673    2.660051   -0.632318
C        1.747001    2.561306   -0.438263
H        2.069151    3.582393   -0.589256
N        0.375332    0.744964   -0.233272
F        0.945645   -1.878379    0.238896
Pd      -1.242784   -0.633826   -0.144926
C       -2.922131    1.574808    0.856855
C       -2.687380    0.785679   -0.418150
H       -3.283484    0.915017    1.654191
H       -1.987996    2.021811    1.216100
H       -2.274601    1.378841   -1.240536
H       -3.584330    0.264729   -0.762337
C       -3.962511    2.690576    0.612580
H       -3.622414    3.395001   -0.154624
H       -4.923344    2.276306    0.289120
H       -4.130990    3.252396    1.537002
C       -2.757363   -2.111934    0.546610
C       -2.561790   -2.298037   -0.805840
H       -3.612393   -1.557790    0.922661
H       -2.220591   -2.711130    1.278950
H       -3.251717   -1.896196   -1.542332
H       -1.859903   -3.043948   -1.173299

34
Pd-C-c_150, G=-824.621815 a.u.
C        3.189865   -1.789716    0.401418
C        1.973386   -1.193675    0.206623
C        1.811619    0.193857   -0.010017
C        3.003458    0.987031   -0.024607
C        4.265446    0.369318    0.178442
C        4.355992   -0.988442    0.387260
H        3.241960   -2.861318    0.561823
C        2.858315    2.378798   -0.248350
H        5.157779    0.987481    0.164640
H        5.321343   -1.458571    0.541665
C        1.605359    2.912940   -0.442382
C        0.486308    2.058474   -0.409945
H        3.742893    3.009121   -0.265890
H        1.459279    3.972630   -0.619328
H       -0.506534    2.466598   -0.560861
N        0.566156    0.749520   -0.200314
F        0.847173   -1.977440    0.217956
Pd      -1.117968   -0.640878   -0.148243
C       -2.848308    1.508768    0.877314
C       -2.589720    0.745660   -0.410584
H       -3.214337    0.828471    1.655071
H       -1.923523    1.955596    1.262180
H       -2.188302    1.361642   -1.223442
H       -3.480585    0.224289   -0.769780
C       -3.893389    2.622653    0.646318
H       -3.548623    3.347901   -0.099172
H       -4.846006    2.208657    0.299326
H       -4.079362    3.160581    1.581463
C       -2.629664   -2.150376    0.478802
C       -2.409366   -2.301914   -0.874691
H       -3.499605   -1.618535    0.852722
H       -2.093217   -2.756921    1.205182
H       -3.093003   -1.891826   -1.612450
H       -1.687074   -3.025341   -1.246973

36
Pd-C-c_151, G=-780.663284 a.u.
C        2.561323    2.265499   -0.158380
C        1.505249    1.244035   -0.132457
C        3.859870    1.912052    0.031811
C        1.974578   -0.118246    0.096111
C        3.364641   -0.460951    0.295786
C        4.291846    0.536578    0.263723
C        3.359522   -1.904717    0.474676
H        4.215417   -2.541242    0.651323
C        2.054828   -2.285387    0.370207
H        4.625413    2.681652    0.012155
H        5.351925    0.342403    0.403265
H        1.632795   -3.278451    0.444250
N        1.203092   -1.179506    0.134194
H        2.310813    3.304680   -0.327728
C       -0.367304    2.711107   -0.568231
H       -0.734294    2.715616   -1.601606
H       -1.230454    2.852146    0.087435
H        0.320347    3.547516   -0.432726
N        0.221702    1.410214   -0.293470
Pd      -0.926079   -0.488013   -0.181260
C       -3.242351    0.935038    0.958302
C       -2.757576    0.406538   -0.387736
H       -3.402377    0.104966    1.657508
H       -2.484383    1.580966    1.422104
H       -2.591535    1.203523   -1.121014
H       -3.464412   -0.310659   -0.815582
C       -4.556706    1.728973    0.811109
H       -4.427795    2.595243    0.152309
H       -5.351001    1.102912    0.390380
H       -4.894814    2.093076    1.786987
C       -1.958098   -2.406989    0.330990
C       -1.712026   -2.413000   -1.024686
H       -2.938811   -2.152203    0.721107
H       -1.272808   -2.878898    1.030099
H       -2.486197   -2.155650   -1.741246
H       -0.818534   -2.877155   -1.433506

38
Pd-C-c_152, G=-819.590369 a.u.
C        4.356635   -0.681817    0.337805
C        3.150002   -1.340561    0.311764
C        1.809232   -0.840059    0.121733
C        4.694439    0.691218    0.188976
C        1.556953    0.569629   -0.072984
C        3.838825    1.744070   -0.025196
C        2.430194    1.701056   -0.143583
H        5.214762   -1.333181    0.501349
H        5.754807    0.923004    0.253695
H        4.286952    2.732833   -0.114832
C        0.287871    2.344869   -0.416867
H       -0.634058    2.888975   -0.572057
C        1.579133    2.825587   -0.365590
H        1.897397    3.854576   -0.473059
N        0.272498    0.986894   -0.238418
N        0.739405   -1.628912    0.114793
C        0.893226   -3.058319    0.310688
H        1.508979   -3.530462   -0.470612
H        1.343258   -3.307415    1.284270
H       -0.090025   -3.536000    0.279099
H        3.220564   -2.413140    0.456246
Pd      -1.143856   -0.515556   -0.180342
C       -3.047688    1.558129    0.863904
C       -2.718345    0.799065   -0.421760
H       -3.334256    0.852386    1.656133
H       -2.154294    2.077841    1.231819
H       -2.404623    1.483101   -1.219853
H       -3.600425    0.252927   -0.781531
C       -4.183767    2.579164    0.672556
H       -3.917776    3.328618   -0.083173
H       -5.106499    2.088050    0.339224
H       -4.404318    3.109146    1.607343
C       -2.569836   -2.064708    0.498616
C       -2.382457   -2.212736   -0.861006
H       -3.439360   -1.546372    0.890670
H       -2.009777   -2.661190    1.213365
H       -3.097609   -1.814638   -1.574117
H       -1.666150   -2.926853   -1.257187

38
Pd-C-c_153, G=-819.605202 a.u.
C        3.172893   -1.477929    0.339425
C        1.859434   -0.988629    0.150380
C        1.734748    0.445869   -0.024250
C        2.883930    1.301480   -0.010694
C        4.170890    0.746070    0.183169
C        4.284744   -0.622535    0.353316
H        3.330954   -2.541181    0.476294
C        2.658398    2.687182   -0.198866
H        5.040594    1.395884    0.193424
H        5.269684   -1.059939    0.502663
C        1.381139    3.168775   -0.387189
C        0.306249    2.263415   -0.385209
H        3.510210    3.363265   -0.194355
H        1.188469    4.226394   -0.536218
H       -0.710401    2.608049   -0.530625
N        0.478338    0.956548   -0.207107
N        0.731133   -1.724816    0.118244
C        0.868208   -3.152002    0.296100
H        1.316323   -3.417404    1.269447
H       -0.114106   -3.633371    0.252327
H        1.494662   -3.619944   -0.483315
Pd      -1.037705   -0.552032   -0.177419
C       -2.965215    1.511487    0.881292
C       -2.619470    0.772406   -0.413054
H       -3.265291    0.789938    1.653963
H       -2.076763    2.019929    1.279247
H       -2.311716    1.469588   -1.204624
H       -3.503925    0.239466   -0.786873
C       -4.093014    2.543474    0.699781
H       -3.813300    3.309865   -0.033941
H       -5.012363    2.064764    0.340584
H       -4.325481    3.051672    1.643795
C       -2.500459   -2.083763    0.433477
C       -2.286530   -2.204053   -0.926681
H       -3.372915   -1.564505    0.817548
H       -1.961446   -2.703138    1.144154
H       -2.981999   -1.779344   -1.643880
H       -1.568734   -2.916129   -1.322279

42
Pd-C-c_154, G=-859.253675 a.u.
C        4.442118   -0.487855    0.098428
C        3.225312   -1.164278    0.199428
C        1.910561   -0.681274    0.137651
C        4.709934    0.875777   -0.070755
C        1.543846    0.658132   -0.041013
C        3.798050    1.919320   -0.182205
C        2.401394    1.848154   -0.170175
H        5.320626   -1.124056    0.176617
H        3.323198   -2.233408    0.357653
H        5.760334    1.150419   -0.112344
H        4.215871    2.917096   -0.299392
N        0.241770    1.052050   -0.112548
C        0.231513    2.404916   -0.271119
H       -0.706057    2.937590   -0.357049
N        0.807156   -1.629466    0.320114
C        0.948872   -2.855280   -0.500885
H        1.073848   -2.580663   -1.550670
H        1.790119   -3.487772   -0.189787
H        0.037570   -3.448033   -0.391855
C        0.691636   -1.978798    1.764228
H        0.546749   -1.068606    2.349880
H       -0.173540   -2.631081    1.902903
H        1.587226   -2.501922    2.126568
C        1.511526    2.934195   -0.306758
H        1.780067    3.974934   -0.425655
Pd      -1.230479   -0.441359   -0.204597
C       -3.120611    1.578163    0.858326
C       -2.756932    0.911333   -0.462863
H       -3.473699    0.827471    1.576773
H       -2.238980    2.047726    1.312017
H       -2.360907    1.613578   -1.204627
H       -3.617585    0.397127   -0.900637
C       -4.219617    2.642442    0.664039
H       -3.892172    3.434099   -0.019712
H       -5.132599    2.199729    0.250664
H       -4.474810    3.108156    1.621871
C       -2.748551   -2.040719    0.143988
C       -2.462453   -2.012438   -1.203803
H       -3.628858   -1.547360    0.544662
H       -2.271394   -2.760992    0.803730
H       -3.102493   -1.492556   -1.909646
H       -1.742559   -2.697785   -1.642562

42
Pd-C-c_155, G=-859.288729 a.u.
C        3.254587   -1.276638    0.139352
C        1.952060   -0.813902    0.143980
C        1.709366    0.581337   -0.012379
C        2.823337    1.473220   -0.128553
C        4.143036    0.954137   -0.132148
C        4.351838   -0.398875   -0.012356
H        3.454739   -2.335308    0.264121
C        2.560388    2.860788   -0.242540
H        4.977887    1.641258   -0.232934
H        5.358630   -0.803795   -0.018014
C        1.261615    3.311577   -0.244260
C        0.219243    2.369334   -0.159865
H        3.393337    3.553222   -0.326767
H        1.021654    4.365980   -0.323801
H       -0.810943    2.703213   -0.187800
N        0.418478    1.061106   -0.055630
N        0.816296   -1.703937    0.370346
C        0.936339   -2.983792   -0.366592
H        1.761500   -3.604800    0.003795
H        0.013639   -3.554056   -0.234445
H        1.089508   -2.781874   -1.428833
C        0.681046   -1.970643    1.831783
H       -0.205219   -2.585467    2.006785
H        1.562258   -2.499222    2.219300
H        0.569889   -1.026004    2.368282
Pd      -1.098632   -0.472398   -0.199730
C       -3.084846    1.449198    0.852271
C       -2.651648    0.848770   -0.481056
H       -3.466183    0.660202    1.512870
H       -2.232138    1.900001    1.376852
H       -2.251918    1.589535   -1.183131
H       -3.486102    0.338467   -0.970791
C       -4.181146    2.517184    0.661950
H       -3.826378    3.347198    0.040026
H       -5.067836    2.092643    0.178547
H       -4.488403    2.927519    1.629701
C       -2.615262   -2.096499   -0.003267
C       -2.261424   -2.008352   -1.333009
H       -3.522813   -1.632163    0.370257
H       -2.162914   -2.838664    0.649327
H       -2.871243   -1.465060   -2.047750
H       -1.508489   -2.663772   -1.760910

32
Pd-C-c_156, G=-761.250926 a.u.
C        2.372849    2.400638   -0.308903
C        1.389237    1.306678   -0.213614
C        3.694031    2.130582   -0.157836
C        1.943429   -0.016224    0.047647
C        3.350660   -0.270283    0.202218
C        4.213866    0.778891    0.104544
C        3.426936   -1.708106    0.445902
H        4.320407   -2.293791    0.614786
C        2.137552   -2.158922    0.418553
H        4.418514    2.936096   -0.230184
H        5.287855    0.654837    0.215685
H        1.771425   -3.166707    0.557847
N        1.222964   -1.110399    0.174103
H        2.002877    3.401688   -0.502755
O        0.160990    1.473308   -0.346312
Pd      -1.003922   -0.461575   -0.136412
C       -2.977665    1.458463    0.762331
C       -2.744670    0.552527   -0.434062
H       -3.170156    0.862970    1.663479
H       -2.088364    2.070051    0.957851
H       -2.510203    1.101601   -1.354623
H       -3.573070   -0.137629   -0.614255
C       -4.180491    2.395538    0.509523
H       -4.006991    3.035499   -0.362108
H       -5.099077    1.824799    0.336568
H       -4.340996    3.041263    1.379025
C       -2.117525   -2.263332    0.489889
C       -1.908946   -2.346278   -0.875142
H       -3.071806   -1.936452    0.892927
H       -1.449040   -2.757512    1.190239
H       -2.688699   -2.079176   -1.582432
H       -1.066529   -2.899787   -1.281612

34
Pd-C-c_157, G=-800.206136 a.u.
C        4.307110   -1.051200    0.382970
C        3.057894   -1.625013    0.354343
C        1.766761   -1.023145    0.152322
C        4.726279    0.298581    0.224029
C        1.601714    0.386241   -0.059398
C        3.948340    1.409421   -0.006584
C        2.541306    1.466624   -0.137375
H        5.122262   -1.752501    0.556730
H        3.000991   -2.700599    0.503145
H        5.798884    0.463284    0.294368
H        4.468783    2.361512   -0.100604
C        0.436185    2.217885   -0.433227
H       -0.451076    2.814631   -0.602178
C        1.756784    2.629500   -0.378197
H        2.128269    3.639269   -0.496457
O        0.731192   -1.778024    0.162475
N        0.337486    0.871321   -0.240207
Pd      -1.112975   -0.608806   -0.156221
C       -3.017682    1.472265    0.817803
C       -2.688765    0.669563   -0.439528
H       -3.297779    0.794957    1.635994
H       -2.126562    2.011949    1.161712
H       -2.376552    1.322616   -1.263971
H       -3.560262    0.092993   -0.775263
C       -4.161282    2.476976    0.587079
H       -3.902045    3.197232   -0.198587
H       -5.081305    1.966397    0.277033
H       -4.382161    3.041784    1.500871
C       -2.453489   -2.196546    0.593530
C       -2.265980   -2.389895   -0.759875
H       -3.353839   -1.723934    0.975101
H       -1.833018   -2.714295    1.319980
H       -3.011221   -2.075031   -1.484493
H       -1.489524   -3.057796   -1.122907

34
Pd-C-c_158, G=-800.222016 a.u.
C        3.044219   -1.807613    0.383402
C        1.784057   -1.218996    0.181978
C        1.768635    0.214719   -0.006565
C        2.976029    0.985586    0.007199
C        4.212094    0.331335    0.215447
C        4.221644   -1.041776    0.398259
H        3.083224   -2.883033    0.527921
C        2.848928    2.382879   -0.195119
H        5.130607    0.910495    0.227434
H        5.169894   -1.550032    0.558281
C        1.609088    2.949436   -0.396235
C        0.469371    2.121431   -0.394695
H        3.744494    2.999934   -0.191305
H        1.492304    4.016482   -0.555719
H       -0.520868    2.535517   -0.551144
N        0.546570    0.810734   -0.204627
O        0.674026   -1.900935    0.160115
Pd      -1.015558   -0.635816   -0.157093
C       -2.920793    1.452852    0.835256
C       -2.572657    0.680421   -0.437415
H       -3.235432    0.754384    1.622604
H       -2.029854    1.962741    1.225958
H       -2.243830    1.354365   -1.240911
H       -3.451244    0.135894   -0.807438
C       -4.036071    2.490919    0.614460
H       -3.742048    3.233731   -0.137493
H       -4.957376    2.011749    0.261484
H       -4.269964    3.026671    1.542515
C       -2.407653   -2.203308    0.530313
C       -2.199837   -2.371356   -0.823814
H       -3.305614   -1.721713    0.906143
H       -1.801994   -2.743238    1.252656
H       -2.925141   -2.024690   -1.554100
H       -1.421996   -3.038567   -1.183984

38
Pd-C-c_159, G=-839.848424 a.u.
C        4.466657   -0.607081    0.315714
C        3.257644   -1.300485    0.305686
C        1.953648   -0.813953    0.131120
C        4.744364    0.756724    0.154608
C        1.584261    0.530531   -0.074598
C        3.840960    1.787542   -0.062325
C        2.446496    1.706512   -0.166328
H        5.338488   -1.237475    0.473821
H        5.793011    1.035437    0.204644
H        4.259793    2.786407   -0.165192
O        0.887411   -1.670325    0.149548
N        0.288764    0.917469   -0.232054
C        0.290673    2.271016   -0.421715
H       -0.638746    2.802679   -0.573778
C        1.568729    2.793839   -0.389438
H        1.851174    3.830471   -0.511204
C        1.078058   -3.082527    0.363452
H        1.532931   -3.266798    1.340590
H        0.079193   -3.515803    0.339026
H        1.684966   -3.515652   -0.436408
H        3.354111   -2.368849    0.454348
Pd      -1.248945   -0.520953   -0.178176
C       -3.014967    1.594336    0.896290
C       -2.749783    0.849944   -0.402624
H       -3.345992    0.896655    1.674995
H       -2.097251    2.064911    1.267829
H       -2.372015    1.490594   -1.206073
H       -3.634739    0.317037   -0.761045
C       -4.097679    2.675538    0.693380
H       -3.788319    3.416680   -0.052207
H       -5.043167    2.235339    0.358270
H       -4.285761    3.202038    1.634833
C       -2.739065   -2.048242    0.462449
C       -2.542784   -2.182680   -0.895750
H       -3.598512   -1.515519    0.857909
H       -2.203948   -2.670156    1.176567
H       -3.237168   -1.759696   -1.615505
H       -1.840497   -2.910212   -1.296859

38
Pd-C-c_160, G=-839.831248 a.u.
C        4.447262   -0.165226    0.334802
C        3.181372   -0.820057    0.263314
C        1.914387   -0.275878    0.052190
C        4.674101    1.171502    0.190865
C        1.400268    1.057052   -0.160798
C        3.707941    2.194751   -0.059637
C        2.346648    2.157713   -0.209008
H        5.302354   -0.810148    0.518756
H        5.703292    1.509661    0.270446
H        4.134931    3.191590   -0.145763
O        0.996504   -1.297252    0.059311
N        0.095338    1.235769   -0.313063
H        1.897971    3.125291   -0.390613
C       -0.391055    2.593460   -0.564193
H       -1.470993    2.578518   -0.684898
H       -0.160156    3.269674    0.268868
H        0.037465    3.011235   -1.484059
C        1.666470   -2.478519    0.274495
C        2.989083   -2.242873    0.404517
H        3.763042   -2.976903    0.579580
H        1.055500   -3.367307    0.301825
Pd      -1.207927   -0.486215   -0.201402
C       -3.315643    1.222548    0.956307
C       -2.977792    0.521508   -0.350002
H       -3.460401    0.484454    1.754369
H       -2.492576    1.871781    1.276605
H       -2.801828    1.202977   -1.188768
H       -3.752766   -0.193720   -0.638838
C       -4.599975    2.066035    0.808105
H       -4.480111    2.845863    0.047765
H       -5.454562    1.443666    0.521197
H       -4.842116    2.554253    1.757784
C       -2.337880   -2.284562    0.469935
C       -2.172271   -2.366427   -0.897819
H       -3.271294   -1.941529    0.905480
H       -1.660011   -2.791088    1.152948
H       -2.965788   -2.086870   -1.584273
H       -1.354211   -2.934058   -1.335402

38
Pd-C-c_161, G=-839.879852 a.u.
C        3.256576   -1.437973    0.337277
C        1.975961   -0.955760    0.157929
C        1.749951    0.441471   -0.029131
C        2.881592    1.316916   -0.031575
C        4.186695    0.792922    0.155646
C        4.363201   -0.556751    0.336516
H        3.435028   -2.496374    0.479771
C        2.647288    2.700110   -0.227140
H        5.032869    1.472732    0.151666
H        5.357461   -0.967014    0.480140
C        1.363845    3.159443   -0.408264
C        0.305290    2.233545   -0.389374
H        3.491560    3.383735   -0.233401
H        1.149530    4.210859   -0.564099
H       -0.712231    2.577982   -0.529184
N        0.474021    0.928595   -0.205419
C        1.028176   -3.171050    0.338266
H        1.474385   -3.369333    1.317318
H        0.030644   -3.606149    0.295431
H        1.648537   -3.593099   -0.457997
O        0.855126   -1.757283    0.143439
Pd      -1.120382   -0.543045   -0.177961
C       -2.934239    1.514329    0.919073
C       -2.652265    0.792187   -0.390577
H       -3.261787    0.798234    1.682412
H       -2.025285    1.988271    1.309469
H       -2.296012    1.450788   -1.190975
H       -3.533157    0.256299   -0.754481
C       -4.026702    2.588320    0.732204
H       -3.720773    3.348206    0.004160
H       -4.964626    2.144762    0.380964
H       -4.227293    3.092760    1.683037
C       -2.614412   -2.092575    0.394317
C       -2.393461   -2.191323   -0.963814
H       -3.486866   -1.578978    0.786398
H       -2.084284   -2.724667    1.102712
H       -3.079754   -1.755481   -1.683596
H       -1.674494   -2.898240   -1.371218

36
Pd-C-c_162, G=-1067.277560 a.u.
C        2.927270    2.074630   -0.070113
C        1.781397    1.194539   -0.059763
C        4.188544    1.566031    0.085428
C        2.048010   -0.214331    0.117960
C        3.388318   -0.730239    0.281010
C        4.436541    0.153721    0.264778
C        3.216878   -2.159237    0.425743
H        3.992259   -2.898639    0.570064
C        1.869098   -2.380476    0.342568
H        5.040265    2.238736    0.076489
H        5.462690   -0.183446    0.385903
H        1.342761   -3.323826    0.406735
N        1.148349   -1.190157    0.154507
H        2.785795    3.141759   -0.203238
C       -0.198696    3.342237   -0.492874
H        0.534283    3.963696    0.028958
H       -0.166721    3.569220   -1.565216
H       -1.199276    3.581933   -0.121703
P        0.121822    1.554909   -0.222316
Pd      -0.998943   -0.506844   -0.149097
C       -3.390666    0.877273    0.938656
C       -2.888911    0.307281   -0.383355
H       -3.350811    0.114098    1.726777
H       -2.745535    1.699234    1.275657
H       -2.817596    1.065565   -1.169849
H       -3.531047   -0.501004   -0.745374
C       -4.839922    1.390482    0.811836
H       -4.917656    2.179289    0.055323
H       -5.522562    0.582467    0.527012
H       -5.183619    1.801324    1.767026
C       -1.929626   -2.604229    0.205093
C       -1.664904   -2.510377   -1.133631
H       -2.923893   -2.413310    0.598784
H       -1.212990   -3.041786    0.895035
H       -2.437001   -2.237340   -1.846992
H       -0.723735   -2.859545   -1.549743

42
Pd-C-c_163, G=-1145.889137 a.u.
C        4.511602   -0.025317    0.296196
C        3.363932   -0.820932    0.279969
C        2.017609   -0.466974    0.106661
C        4.645795    1.359114    0.136670
C        1.520461    0.825363   -0.094316
C        3.646112    2.301554   -0.081377
C        2.266685    2.096666   -0.187824
H        5.441884   -0.566216    0.454384
H        3.558684   -1.880627    0.425688
H        5.660438    1.744906    0.187527
H        3.973066    3.334524   -0.182349
N        0.186499    1.096155   -0.252016
C        0.069004    2.440006   -0.440806
H       -0.902794    2.887573   -0.592839
C        1.303818   -2.995851   -1.159101
H        1.265398   -2.523165   -2.144840
H        2.321788   -3.351746   -0.971264
H        0.632352   -3.861186   -1.166830
C        1.030344   -2.696427    1.715262
H        0.821433   -2.032147    2.558825
H        0.348702   -3.551620    1.775511
H        2.056729   -3.068087    1.796559
C        1.293753    3.088802   -0.410357
H        1.467861    4.148965   -0.533887
P        0.719202   -1.801562    0.126777
Pd      -1.327478   -0.415958   -0.193851
C       -3.113596    1.738501    0.893512
C       -2.845857    0.992848   -0.410021
H       -3.444525    1.035096    1.668784
H       -2.193054    2.197979    1.275561
H       -2.496799    1.648815   -1.215580
H       -3.746528    0.480799   -0.763687
C       -4.187784    2.830171    0.718662
H       -3.877381    3.580478   -0.018043
H       -5.136620    2.401365    0.377296
H       -4.372802    3.345694    1.667399
C       -2.919709   -1.877958    0.429626
C       -2.730586   -2.014488   -0.927359
H       -3.732567   -1.277974    0.825885
H       -2.433623   -2.545370    1.135443
H       -3.383695   -1.523190   -1.641776
H       -2.086961   -2.790893   -1.330522

42
Pd-C-c_164, G=-1145.924235 a.u.
C        3.432289   -0.808148    0.367179
C        2.090812   -0.531633    0.155352
C        1.676572    0.817923   -0.049266
C        2.672050    1.849869   -0.045258
C        4.032429    1.516069    0.180066
C        4.409592    0.209830    0.386412
H        3.752939   -1.834994    0.521402
C        2.268422    3.188053   -0.273446
H        4.769707    2.313865    0.183360
H        5.450535   -0.044430    0.558223
C        0.941976    3.463963   -0.494735
C        0.018288    2.401715   -0.472767
H        3.015547    3.976935   -0.273857
H        0.587503    4.471641   -0.680857
H       -1.029272    2.613130   -0.639253
N        0.342856    1.131880   -0.255134
C        1.069861   -2.812518    1.660385
H        0.843568   -2.180257    2.523741
H        0.387065   -3.668807    1.669832
H        2.094016   -3.188267    1.752484
P        0.820804   -1.850389    0.101994
C        1.408210   -3.008809   -1.213536
H        2.423951   -3.367274   -1.017632
H        0.738908   -3.874520   -1.260911
H        1.390094   -2.503645   -2.183538
Pd      -1.204006   -0.471231   -0.200859
C       -3.050358    1.595598    0.947760
C       -2.801021    0.863643   -0.367521
H       -3.324479    0.874719    1.729196
H       -2.137068    2.091000    1.302296
H       -2.522970    1.530477   -1.193025
H       -3.694828    0.315130   -0.681271
C       -4.173204    2.644437    0.820191
H       -3.919445    3.411465    0.079104
H       -5.115256    2.179575    0.508933
H       -4.344756    3.145166    1.779274
C       -2.735004   -2.004833    0.384799
C       -2.557570   -2.085382   -0.979992
H       -3.566346   -1.452664    0.811121
H       -2.217922   -2.680768    1.059438
H       -3.238311   -1.594451   -1.668286
H       -1.891034   -2.822365   -1.417975

32
Pd-C-c_165, G=-1084.229807 a.u.
C       -2.776637   -2.248641   -0.208801
C       -1.664699   -1.305866   -0.150701
C       -4.058028   -1.812666   -0.046546
C       -2.009678    0.062063    0.087105
C       -3.365415    0.507309    0.252254
C       -4.376778   -0.411292    0.191420
C       -3.256080    1.941056    0.466891
H       -4.064451    2.639854    0.635374
C       -1.912562    2.223309    0.416727
H       -4.877920   -2.522232   -0.093179
H       -5.418017   -0.126805    0.318305
H       -1.425971    3.181954    0.535109
N       -1.151596    1.076700    0.189999
H       -2.558040   -3.296296   -0.385773
S       -0.070680   -1.777565   -0.360899
Pd       1.001531    0.411558   -0.130885
C        3.276111   -1.191059    0.831689
C        2.840610   -0.464458   -0.434029
H        3.330250   -0.492695    1.676739
H        2.548118   -1.964110    1.108587
H        2.703387   -1.137869   -1.287185
H        3.543599    0.323668   -0.717793
C        4.657713   -1.853032    0.636823
H        4.633863   -2.586613   -0.176124
H        5.424760   -1.107753    0.400010
H        4.959710   -2.370963    1.553105
C        2.005272    2.404718    0.341574
C        1.750533    2.392728   -1.007050
H        2.986795    2.152004    0.732246
H        1.313273    2.862139    1.043805
H        2.517457    2.124338   -1.727386
H        0.842622    2.828839   -1.414887

34
Pd-C-c_166, G=-1123.178779 a.u.
C        4.495583   -0.753548    0.352315
C        3.288083   -1.424542    0.345345
C        1.958174   -0.948420    0.157129
C        4.793657    0.616599    0.171302
C        1.638801    0.416822   -0.069210
C        3.908950    1.646911   -0.063502
C        2.505905    1.575813   -0.173663
H        5.363311   -1.388393    0.524176
H        3.349587   -2.497195    0.509130
H        5.846950    0.881880    0.223102
H        4.335843    2.642004   -0.179189
C        0.358205    2.169023   -0.452042
H       -0.565599    2.705631   -0.618387
C        1.644931    2.674562   -0.419260
H        1.943982    3.705632   -0.555373
N        0.344813    0.821902   -0.241144
S        0.689969   -2.126365    0.211806
Pd      -1.215418   -0.572329   -0.160253
C       -2.956370    1.675454    0.844716
C       -2.681532    0.877785   -0.429009
H       -3.302965    1.003024    1.641566
H       -2.027963    2.127086    1.216985
H       -2.314824    1.518949   -1.240067
H       -3.598550    0.389619   -0.783347
C       -4.006384    2.782342    0.636277
H       -3.677328    3.501759   -0.123891
H       -4.962613    2.362665    0.300434
H       -4.190085    3.336104    1.565261
C       -2.782996   -1.977828    0.538957
C       -2.604666   -2.171037   -0.815924
H       -3.600607   -1.370678    0.915259
H       -2.278836   -2.608256    1.265573
H       -3.273533   -1.718543   -1.541772
H       -1.952794   -2.955243   -1.189312

34
Pd-C-c_167, G=-1123.200456 a.u.
C        3.319942   -1.556768    0.384697
C        2.014097   -1.105483    0.189284
C        1.821967    0.299577   -0.020488
C        2.955349    1.182676   -0.032155
C        4.257673    0.666412    0.173522
C        4.425200   -0.686716    0.379198
H        3.477448   -2.619156    0.544099
C        2.726408    2.561075   -0.256847
H        5.103953    1.347351    0.163112
H        5.420066   -1.094704    0.537367
C        1.447265    3.021434   -0.458849
C        0.385810    2.098046   -0.429057
H        3.574781    3.241164   -0.269396
H        1.236289    4.070425   -0.638328
H       -0.629189    2.439617   -0.584990
N        0.549739    0.797888   -0.215976
S        0.671327   -2.230682    0.198157
Pd      -1.110115   -0.601366   -0.164225
C       -2.873030    1.629019    0.879508
C       -2.600140    0.848247   -0.406240
H       -3.211119    0.940636    1.666311
H       -1.946793    2.080378    1.260496
H       -2.262487    1.503013   -1.221631
H       -3.520951    0.361364   -0.752621
C       -3.929052    2.735262    0.699255
H       -3.607733    3.471355   -0.048344
H       -4.884198    2.316930    0.359079
H       -4.111731    3.269525    1.639892
C       -2.691199   -2.010229    0.470612
C       -2.500998   -2.160026   -0.890445
H       -3.508860   -1.410486    0.858429
H       -2.199385   -2.670388    1.178511
H       -3.158876   -1.677042   -1.606541
H       -1.851109   -2.936587   -1.281734

38
Pd-C-c_168, G=-1162.830248 a.u.
C       -4.513381   -0.332744   -0.540147
C       -3.329282   -1.070874   -0.567452
C       -2.014112   -0.668849   -0.292216
C       -4.722979    1.019482   -0.245254
C       -1.574680    0.614778    0.050557
C       -3.777387    1.980334    0.097329
C       -2.393134    1.830638    0.229722
H       -5.406618   -0.897255   -0.796821
H       -3.445013   -2.112115   -0.856029
H       -5.753369    1.360784   -0.294555
H       -4.156971    2.982065    0.287982
C       -0.228328    2.256111    0.612701
H        0.713190    2.731219    0.850398
C       -1.482145    2.843390    0.589680
H       -1.719247    3.875396    0.809164
N       -0.268831    0.930941    0.292533
S       -0.755163   -1.959957   -0.454645
C       -1.163191   -3.024270    0.990359
H       -0.457436   -3.858239    0.964161
H       -1.053035   -2.469008    1.923192
H       -2.177019   -3.416443    0.890413
Pd       1.303351   -0.489644    0.089824
C        3.000734    1.807899   -0.775432
C        2.769533    0.918645    0.439451
H        3.345388    1.206042   -1.625555
H        2.064603    2.281396   -1.095490
H        2.396598    1.465339    1.312625
H        3.682362    0.390835    0.730982
C        4.047025    2.901056   -0.477080
H        3.721815    3.552462    0.342359
H        5.010232    2.462596   -0.193657
H        4.208593    3.526514   -1.361468
C        2.884954   -1.835349   -0.756617
C        2.738406   -2.141166    0.578466
H        3.685276   -1.187611   -1.100391
H        2.372579   -2.407618   -1.525533
H        3.415849   -1.746473    1.329477
H        2.110287   -2.968018    0.899004

38
Pd-C-c_169, G=-1162.865067 a.u.
C       -3.292238   -1.170931   -0.811677
C       -2.024663   -0.830214   -0.374345
C       -1.730062    0.511499    0.007854
C       -2.800006    1.465596   -0.011013
C       -4.090414    1.075287   -0.455721
C       -4.331868   -0.216215   -0.860275
H       -3.490462   -2.193575   -1.118336
C       -2.534277    2.785791    0.427605
H       -4.881905    1.818983   -0.470709
H       -5.315647   -0.512327   -1.209300
C       -1.271419    3.117341    0.855857
C       -0.263966    2.136343    0.807172
H       -3.336647    3.518321    0.424534
H       -1.029104    4.112115    1.212662
H        0.742167    2.393038    1.113926
N       -0.458548    0.889109    0.390507
S       -0.777393   -2.115694   -0.278732
C       -1.149606   -2.843263    1.372429
H       -2.156786   -3.264263    1.360713
H       -0.426685   -3.647146    1.532890
H       -1.055004   -2.092939    2.159124
Pd       1.194168   -0.537576    0.093538
C        2.768675    1.817130   -0.857924
C        2.683612    0.873118    0.334643
H        3.019513    1.254021   -1.765676
H        1.799638    2.293284   -1.051712
H        2.415027    1.374479    1.272765
H        3.632328    0.352955    0.495916
C        3.833710    2.910278   -0.635028
H        3.598333    3.524279    0.241939
H        4.825798    2.472181   -0.480309
H        3.889564    3.572176   -1.505764
C        2.724351   -1.844683   -0.890197
C        2.696104   -2.162372    0.451005
H        3.483059   -1.182544   -1.295379
H        2.156123   -2.420798   -1.615485
H        3.428489   -1.761750    1.145152
H        2.111011   -3.002860    0.814133

32
Pd-C-c_170, G=-1146.477389 a.u.
C        3.631915   -1.004285    0.356584
C        2.273082   -0.803085    0.190596
C        1.745265    0.464034   -0.053392
C        2.630930    1.585876   -0.139370
C        4.012659    1.387940    0.029298
C        4.497321    0.108111    0.274263
H        4.699340    2.228427   -0.032902
H        5.563802   -0.052218    0.405205
C        0.495364    2.221896   -0.458819
H       -0.413493    2.779264   -0.644264
N        0.443022    0.859863   -0.247116
C        1.783737    2.708596   -0.403034
H        2.087986    3.738312   -0.537755
H        4.022202   -1.998741    0.544741
Cl       1.130532   -2.175251    0.276299
Pd      -1.038945   -0.567548   -0.170288
C       -2.770358    1.626873    0.840163
C       -2.494525    0.844199   -0.436969
H       -3.112356    0.950031    1.633653
H       -1.847133    2.091071    1.202932
H       -2.109327    1.472920   -1.244602
H       -3.388162    0.318980   -0.791751
C       -3.837167    2.715303    0.612009
H       -3.511776    3.436290   -0.147288
H       -4.786079    2.281013    0.274665
H       -4.030764    3.267952    1.538551
C       -2.540521   -2.043799    0.539894
C       -2.358276   -2.229872   -0.816105
H       -3.387485   -1.481915    0.922054
H       -2.006560   -2.649722    1.267247
H       -3.053798   -1.820966   -1.542910
H       -1.671654   -2.983980   -1.192279

32
Pd-C-c_171, G=-786.112695 a.u.
C        3.487385   -1.301743    0.400556
C        2.163084   -0.975498    0.213565
C        1.756370    0.329016   -0.038575
C        2.721735    1.374667   -0.114257
C        4.082075    1.055301    0.075973
C        4.446676   -0.261996    0.328853
H        4.842995    1.829858    0.024628
H        5.493553   -0.512435    0.475648
C        0.635290    2.165462   -0.462040
H       -0.231169    2.784530   -0.659654
N        0.486221    0.813107   -0.248998
C        1.958528    2.555844   -0.390351
H        2.336143    3.561373   -0.522546
H        3.777376   -2.328843    0.595212
F        1.167231   -1.945072    0.265264
Pd      -0.962129   -0.625023   -0.155880
C       -2.739177    1.542102    0.806902
C       -2.446798    0.739125   -0.452677
H       -3.060567    0.875811    1.617452
H       -1.827015    2.039591    1.152921
H       -2.069777    1.358435   -1.271512
H       -3.322838    0.178762   -0.797017
C       -3.836204    2.594691    0.553616
H       -3.533146    3.303576   -0.225897
H       -4.774395    2.126055    0.232878
H       -4.040481    3.166066    1.466273
C       -2.362693   -2.163049    0.606535
C       -2.178051   -2.375078   -0.745788
H       -3.243506   -1.650765    0.982514
H       -1.780377   -2.710791    1.343726
H       -2.905521   -2.038528   -1.478680
H       -1.441301   -3.090803   -1.103712

40
Pd-C-c_172, G=-820.763590 a.u.
C        2.670673   -2.078218   -0.014316
C        1.647149   -1.138645    0.055056
C        1.963676    0.208057   -0.114644
C        3.298042    0.658750   -0.353423
C        4.319321   -0.307634   -0.423885
C        3.997030   -1.651587   -0.256883
H        2.470629   -3.137954    0.118526
H        5.350823   -0.016013   -0.608118
H        4.781871   -2.401570   -0.311482
C        1.841633    2.377400   -0.291603
H        1.375445    3.357378   -0.312270
C       -0.279267   -2.490803   -0.597019
H       -1.336483   -2.675873   -0.394934
H       -0.159776   -2.134360   -1.621945
H        0.269348   -3.434509   -0.482376
N        1.082941    1.252412   -0.080429
N        0.230775   -1.460350    0.338715
C        0.099528   -1.943114    1.740321
H       -0.953818   -2.117087    1.974519
H        0.657508   -2.878380    1.881055
H        0.501810   -1.185502    2.415088
C        3.185817    2.080373   -0.463025
H        3.981471    2.790975   -0.646553
Pd      -0.898811    0.514977    0.179579
C       -3.409221   -0.687642   -1.005713
C       -2.770942   -0.361438    0.346805
H       -3.588333    0.235468   -1.573101
H       -2.723734   -1.285974   -1.620630
H       -2.633588   -1.276169    0.939664
H       -3.431356    0.297744    0.926008
C       -4.740896   -1.447820   -0.866486
H       -4.598001   -2.403920   -0.347846
H       -5.468824   -0.865059   -0.288966
H       -5.182582   -1.660873   -1.847613
C       -1.856775    2.427900   -0.359478
C       -1.633967    2.422371    1.005251
H       -2.840676    2.211297   -0.762943
H       -1.143766    2.882351   -1.040759
H       -2.434144    2.194946    1.703071
H       -0.735317    2.862009    1.427229

34
Pd-C-c_173, G=-800.206136 a.u.
C        4.307106   -1.051205    0.382974
C        3.057887   -1.625015    0.354346
C        1.766761   -1.023141    0.152318
C        4.726281    0.298572    0.224032
C        1.601718    0.386246   -0.059394
C        3.948347    1.409416   -0.006585
C        2.541314    1.466625   -0.137376
H        5.122255   -1.752509    0.556736
H        3.000981   -2.700600    0.503149
H        5.798887    0.463271    0.294370
H        4.468795    2.361504   -0.100611
C        0.436195    2.217894   -0.433219
H       -0.451066    2.814640   -0.602163
C        1.756796    2.629502   -0.378208
H        2.128287    3.639268   -0.496477
O        0.731185   -1.778012    0.162474
N        0.337490    0.871330   -0.240191
Pd      -1.112976   -0.608800   -0.156223
C       -3.017701    1.472252    0.817807
C       -2.688776    0.669556   -0.439525
H       -3.297804    0.794940    1.635993
H       -2.126584    2.011935    1.161726
H       -2.376568    1.322614   -1.263967
H       -3.560267    0.092980   -0.775263
C       -4.161300    2.476964    0.587079
H       -3.902055    3.197224   -0.198581
H       -5.081319    1.966386    0.277021
H       -4.382186    3.041768    1.500871
C       -2.453467   -2.196556    0.593525
C       -2.265962   -2.389898   -0.759883
H       -3.353820   -1.723950    0.975098
H       -1.832997   -2.714308    1.319973
H       -3.011211   -2.075034   -1.484492
H       -1.489510   -3.057798   -1.122926

36
Pd-C-c_174, G=-801.363973 a.u.
C        3.501188   -0.847694    0.317152
C        2.138695   -0.653061    0.149383
C        1.649425    0.640147   -0.057231
C        2.513682    1.766982   -0.105936
C        3.899296    1.562625    0.065743
C        4.368441    0.273534    0.273269
H        4.592698    2.399290    0.035373
H        5.433588    0.103750    0.406742
C        0.363939    2.383536   -0.415367
H       -0.555724    2.929053   -0.587188
N        0.339764    1.017755   -0.244087
O        1.156555   -1.646843    0.160892
C        1.648973    2.885773   -0.339617
H        1.936588    3.924181   -0.441918
C        1.575045   -2.988530    0.374182
H        0.673479   -3.604107    0.352471
H        2.260053   -3.314661   -0.417502
H        2.066753   -3.093720    1.348598
H        3.916167   -1.836424    0.479173
Pd      -0.977850   -0.540000   -0.188805
C       -2.921252    1.451993    0.851723
C       -2.570110    0.713047   -0.434175
H       -3.183501    0.736337    1.641886
H       -2.048528    2.007234    1.211962
H       -2.256056    1.392382   -1.232192
H       -3.409533    0.107173   -0.794570
C       -4.098285    2.423326    0.641389
H       -3.857098    3.179383   -0.115296
H       -4.999172    1.893809    0.307877
H       -4.341907    2.946976    1.573122
C       -2.282354   -2.182725    0.518591
C       -2.093917   -2.331557   -0.842435
H       -3.187159   -1.732661    0.915863
H       -1.675044   -2.730417    1.235056
H       -2.842853   -2.004515   -1.557402
H       -1.329035   -2.996981   -1.235598

36
Pd-C-c_175, G=-801.345387 a.u.
C        3.384478   -0.320108    0.259987
C        2.030400   -0.061611    0.064036
C        1.421796    1.193771   -0.130023
C        2.363614    2.253633   -0.107600
C        3.739574    2.028397    0.088326
C        4.285656    0.762513    0.274920
H        2.021108    3.272672   -0.244003
H        4.398789    2.893511    0.092902
H        5.350504    0.617091    0.424421
C       -0.438441    2.630458   -0.551167
H       -1.513730    2.608158   -0.733952
H       -0.263877    3.299911    0.308314
H        0.032877    3.100292   -1.430276
C        2.226992   -2.256227    0.288638
H        1.817233   -3.254006    0.326960
N        0.066184    1.293657   -0.320604
O        1.307466   -1.243327    0.078999
C        3.480703   -1.758979    0.403171
H        4.377246   -2.340598    0.570362
Pd      -0.937630   -0.506117   -0.210272
C       -3.237544    1.014626    0.905712
C       -2.780878    0.345512   -0.385529
H       -3.299771    0.271942    1.711483
H       -2.500119    1.757811    1.227533
H       -2.678760    1.052231   -1.214517
H       -3.477649   -0.444818   -0.688012
C       -4.610048    1.693852    0.738509
H       -4.574379    2.474609   -0.030728
H       -5.380149    0.970745    0.443165
H       -4.930960    2.161478    1.676715
C       -1.847225   -2.372949    0.543077
C       -1.675186   -2.491769   -0.826327
H       -2.815641   -2.128658    0.969054
H       -1.115924   -2.777074    1.238396
H       -2.500660   -2.341906   -1.515667
H       -0.801510   -2.987688   -1.241779

40
Pd-C-c_176, G=-1107.414972 a.u.
C       -2.958593    1.932799   -0.053439
C       -1.848639    1.085157    0.002538
C       -2.057390   -0.298582   -0.118510
C       -3.361853   -0.862544   -0.293823
C       -4.456977    0.016722   -0.345681
C       -4.248548    1.391876   -0.226437
H       -2.840077    3.010519    0.035704
H       -5.467106   -0.364979   -0.478556
H       -5.100107    2.066218   -0.267588
C       -1.777962   -2.457693   -0.244003
H       -1.239704   -3.399980   -0.258550
C        0.321606    2.774642   -1.062825
H        1.359550    3.099848   -0.941762
H        0.204068    2.329680   -2.054494
H       -0.337212    3.646192   -0.984464
N       -1.096691   -1.273344   -0.089498
C        0.042555    2.470215    1.797357
H        1.084407    2.763064    1.962334
H       -0.583410    3.368706    1.771634
H       -0.279817    1.835548    2.627044
C       -3.145724   -2.273141   -0.372113
H       -3.889536   -3.047871   -0.507048
P       -0.107594    1.520888    0.221348
Pd       0.934952   -0.577058    0.172906
C        3.512616    0.582116   -0.944716
C        2.835398    0.256031    0.389488
H        3.554024   -0.313324   -1.580111
H        2.915505    1.313931   -1.504766
H        2.791097    1.152925    1.020434
H        3.428143   -0.485188    0.943437
C        4.939691    1.131640   -0.770378
H        4.937720    2.053844   -0.175993
H        5.580701    0.407697   -0.252306
H        5.403080    1.357377   -1.738831
C        1.874801   -2.647054   -0.346354
C        1.611034   -2.647845    0.992596
H        2.866249   -2.418101   -0.724730
H        1.152223   -3.022277   -1.065092
H        2.382998   -2.417216    1.720654
H        0.668090   -3.017877    1.383418

34
Pd-C-c_177, G=-1123.178779 a.u.
C        4.495593   -0.753536    0.352287
C        3.288096   -1.424536    0.345314
C        1.958185   -0.948417    0.157112
C        4.793660    0.616616    0.171294
C        1.638802    0.416826   -0.069204
C        3.908947    1.646926   -0.063490
C        2.505901    1.575824   -0.173644
H        5.363326   -1.388379    0.524128
H        3.349606   -2.497190    0.509081
H        5.846952    0.881901    0.223093
H        4.335835    2.642025   -0.179157
C        0.358199    2.169027   -0.452013
H       -0.565612    2.705626   -0.618356
C        1.644922    2.674574   -0.419213
H        1.943968    3.705648   -0.555310
N        0.344813    0.821907   -0.241127
S        0.689984   -2.126367    0.211786
Pd      -1.215415   -0.572333   -0.160245
C       -2.956419    1.675449    0.844690
C       -2.681540    0.877780   -0.429025
H       -3.303046    1.003022    1.641531
H       -2.028022    2.127077    1.216988
H       -2.314810    1.518946   -1.240076
H       -3.598545    0.389602   -0.783382
C       -4.006415    2.782346    0.636217
H       -3.677327    3.501758   -0.123942
H       -4.962637    2.362675    0.300346
H       -4.190139    3.336109    1.565196
C       -2.782963   -1.977852    0.538993
C       -2.604664   -2.171055   -0.815893
H       -3.600574   -1.370707    0.915307
H       -2.278784   -2.608268    1.265605
H       -3.273555   -1.718570   -1.541725
H       -1.952788   -2.955249   -1.189300

36
Pd-C-c_178, G=-1124.356268 a.u.
C       -3.566293   -0.550972   -0.655282
C       -2.205394   -0.496802   -0.359881
C       -1.636580    0.722139    0.029789
C       -2.432647    1.903973    0.153452
C       -3.805308    1.825295   -0.135623
C       -4.356301    0.609953   -0.536985
H       -4.437278    2.706375   -0.051008
H       -5.416377    0.550166   -0.768434
C       -0.284788    2.326181    0.677231
H        0.649122    2.785613    0.973759
N       -0.326624    0.987396    0.348486
C       -1.523960    2.924954    0.578868
H       -1.754010    3.961339    0.789295
H       -4.016370   -1.486258   -0.976464
S       -1.126434   -1.924830   -0.453555
C       -1.516112   -2.769609    1.134330
H       -0.861734   -3.642292    1.216763
H       -1.346330   -2.092856    1.973900
H       -2.556807   -3.100109    1.121214
Pd       1.044215   -0.530597    0.082762
C        2.909124    1.674901   -0.710501
C        2.602929    0.761457    0.472074
H        3.191359    1.077535   -1.587926
H        2.010229    2.233227   -0.994361
H        2.283916    1.321676    1.356604
H        3.476034    0.155300    0.742550
C        4.046061    2.664278   -0.393115
H        3.783110    3.310351    0.453179
H        4.972572    2.137464   -0.133357
H        4.256226    3.309113   -1.254699
C        2.467523   -1.950709   -0.868483
C        2.324979   -2.313307    0.455317
H        3.315733   -1.360084   -1.200453
H        1.892732   -2.440070   -1.649753
H        3.054537   -2.020373    1.204137
H        1.639371   -3.103546    0.748333

40
Pd-C-c_179, G=-841.023741 a.u.
C        3.367558    0.579258   -0.382480
C        2.046602    0.201681   -0.101788
C        1.623902   -1.108270    0.088313
C        2.621179   -2.084638   -0.005355
C        3.955083   -1.740286   -0.286244
C        4.347192   -0.418101   -0.477668
H        2.374932   -3.130915    0.141030
H        4.693223   -2.533047   -0.353228
H        5.380885   -0.169839   -0.694992
C        0.115942   -1.816299    1.843061
H       -0.930283   -2.002087    2.095095
H        0.694049   -2.730091    2.025981
H        0.504571   -1.016367    2.475752
C        2.062956    2.408889   -0.306671
H        1.569174    3.368129   -0.299153
N        0.218508   -1.408508    0.406152
C       -0.293122   -2.505671   -0.462816
H        0.249380   -3.440271   -0.283540
H       -1.346890   -2.677605   -0.240035
H       -0.180667   -2.221539   -1.510557
O        1.236705    1.313808   -0.050687
C        3.339723    2.021069   -0.508918
H        4.173743    2.674686   -0.723134
Pd      -0.985722    0.518050    0.184779
C       -3.353592   -0.735028   -1.085136
C       -2.818530   -0.380425    0.294164
H       -3.551453    0.172948   -1.665960
H       -2.619213   -1.316278   -1.655344
H       -2.632456   -1.260549    0.919042
H       -3.486843    0.296041    0.834173
C       -4.658504   -1.552586   -0.968127
H       -4.493509   -2.495655   -0.435231
H       -5.431891   -0.992222   -0.431991
H       -5.043172   -1.790607   -1.965095
C       -1.969413    2.445009   -0.373191
C       -1.776199    2.444495    0.992565
H       -2.940558    2.217449   -0.800938
H       -1.250866    2.907301   -1.045677
H       -2.584346    2.210438    1.679126
H       -0.892440    2.894286    1.439017

34
Pd-C-c_180, G=-820.432976 a.u.
C        4.282405   -1.259062    0.410652
C        2.989974   -1.717350    0.397630
C        1.747864   -1.012226    0.182781
C        4.821894    0.050257    0.217891
C        1.756168    0.406067   -0.060448
C        4.155999    1.218895   -0.036163
C        2.746679    1.381850   -0.163909
H        5.031937   -2.024205    0.599694
H        2.834797   -2.778674    0.572713
H        5.904433    0.116402    0.283015
H        4.749897    2.121258   -0.154327
C        0.736785    2.338543   -0.475982
H       -0.149394    2.930478   -0.645631
C        2.057936    2.620571   -0.433002
H        2.514035    3.590435   -0.574847
O        0.656921   -1.651759    0.210686
O        0.523918    0.998130   -0.251129
Pd      -1.272016   -0.588047   -0.115473
C       -2.996571    1.519029    0.836639
C       -2.897523    0.604067   -0.373864
H       -3.268083    0.940405    1.727771
H       -2.026172    1.990552    1.051378
H       -2.635741    1.132318   -1.302322
H       -3.812040    0.028220   -0.538409
C       -4.046759    2.630524    0.614426
H       -3.790473    3.254987   -0.248554
H       -5.039174    2.202701    0.438884
H       -4.106433    3.275629    1.496931
C       -2.540685   -2.267901    0.452792
C       -2.335637   -2.323087   -0.921250
H       -3.472614   -1.892151    0.865516
H       -1.906944   -2.836326    1.129097
H       -3.096754   -1.982637   -1.617544
H       -1.536414   -2.931276   -1.337234

32
Pd-C-c_181, G=-781.947007 a.u.
C        0.932801    2.368787   -0.434849
C        2.268276    2.565467   -0.340844
C        2.884135    1.277918   -0.076110
C        1.828112    0.372855   -0.029483
C        4.186511    0.783994    0.122237
C        1.890723   -1.013398    0.193845
C        3.215330   -1.467984    0.387676
C        4.312226   -0.587671    0.350341
H        5.053791    1.435764    0.098241
H        0.093549    3.020548   -0.621240
H        2.768091    3.518877   -0.449073
H        5.305201   -1.002800    0.507406
O        0.614746    1.029152   -0.247848
O        0.808723   -1.762483    0.212312
H        3.369477   -2.527860    0.568838
Pd      -0.957332   -0.599643   -0.133737
C       -2.816943    1.515227    0.758125
C       -2.598159    0.595118   -0.439728
H       -3.074386    0.920909    1.645156
H       -1.886311    2.044456    1.005539
H       -2.334404    1.157989   -1.347350
H       -3.494199    0.000866   -0.654960
C       -3.928862    2.552272    0.509564
H       -3.688094    3.191964   -0.348027
H       -4.886007    2.060746    0.298695
H       -4.066924    3.198530    1.384455
C       -2.177367   -2.228735    0.580695
C       -1.986831   -2.381904   -0.789665
H       -3.110879   -1.837829    0.975627
H       -1.520070   -2.733424    1.283056
H       -2.763451   -2.109579   -1.498675
H       -1.175570   -3.000615   -1.162337

32
Pd-C-c_182, G=-1166.713887 a.u.
C       -1.971949    2.233277    0.429946
C       -3.290353    1.951532    0.478606
C       -3.426582    0.527196    0.256338
C       -2.116956    0.055323    0.085393
C       -4.491584   -0.382745    0.185620
C       -1.835568   -1.280398   -0.150614
C       -2.886472   -2.185756   -0.221260
C       -4.205497   -1.724734   -0.052252
H       -5.516483   -0.050416    0.313278
H       -1.402185    3.142470    0.541219
H       -4.084676    2.663811    0.653205
H       -5.015109   -2.444795   -0.110750
O       -1.212280    1.084427    0.187528
H       -2.689548   -3.236325   -0.404929
Cl      -0.154845   -1.809957   -0.353038
Pd       1.133549    0.448955   -0.153780
C        3.290230   -1.218264    0.859752
C        2.956912   -0.442550   -0.398005
H        3.416759   -0.537958    1.710216
H        2.485645   -1.916976    1.118309
H        2.762140   -1.067588   -1.277770
H        3.700206    0.319252   -0.642463
C        4.599441   -2.018914    0.652083
H        4.500990   -2.737418   -0.168035
H        5.440573   -1.354664    0.428983
H        4.836471   -2.574059    1.565056
C        2.108077    2.351360    0.378652
C        1.871069    2.356736   -0.987410
H        3.094364    2.131305    0.777076
H        1.414102    2.820937    1.072100
H        2.660593    2.131942   -1.698866
H        0.978896    2.820006   -1.402441

32
Pd-C-c_183, G=-806.348028 a.u.
C        2.111244   -2.160160    0.516831
C        3.392257   -1.733888    0.521504
C        3.371870   -0.316407    0.220287
C        2.017326   -0.006211    0.054118
C        4.321886    0.707894    0.075081
C        1.588162    1.272724   -0.245265
C        2.507687    2.291731   -0.392206
C        3.876162    1.992469   -0.228251
H        5.380941    0.506465    0.196052
H        1.645923   -3.118244    0.687983
H        4.260749   -2.347454    0.716674
H        4.596716    2.795256   -0.344286
O        1.225490   -1.115910    0.229636
H        2.173270    3.295966   -0.628566
F        0.228898    1.493592   -0.391871
Pd      -1.136287   -0.478873   -0.119578
C       -2.875387    1.563191    0.797063
C       -2.851301    0.581691   -0.353759
H       -3.054625    1.042992    1.745040
H       -1.917114    2.092432    0.879069
H       -2.666688    1.035764   -1.335861
H       -3.721291   -0.076739   -0.394527
C       -3.994646    2.613000    0.572535
H       -3.826742    3.181291   -0.347696
H       -4.977511    2.135628    0.510945
H       -4.006904    3.314995    1.411883
C       -2.227740   -2.307321    0.369857
C       -2.026579   -2.278175   -1.005685
H       -3.187241   -2.039044    0.803174
H       -1.553568   -2.858062    1.022144
H       -2.819225   -1.972781   -1.683191
H       -1.187135   -2.798598   -1.461142

36
Pd-C-c_184, G=-821.608350 a.u.
C        2.083266   -2.304021    0.339613
C        3.363064   -1.893875    0.465952
C        3.368635   -0.455695    0.293268
C        2.034175   -0.109027    0.067135
C        4.339430    0.559172    0.302070
C        1.593855    1.192331   -0.150071
C        2.562259    2.192702   -0.140209
C        3.915923    1.864608    0.084314
H        5.386604    0.333668    0.472541
H        1.602905   -3.268718    0.389397
H        4.214669   -2.531140    0.659406
H        4.643072    2.670205    0.085064
O        1.229157   -1.227462    0.090649
O        0.228671    1.380065   -0.355268
H        2.293971    3.229466   -0.301923
C       -0.191511    2.707490   -0.734007
H        0.008857    3.411039    0.078598
H        0.328280    3.014353   -1.645639
H       -1.262311    2.651901   -0.918389
Pd      -1.045735   -0.541746   -0.180455
C       -3.105090    1.133810    0.978155
C       -2.855547    0.375758   -0.312475
H       -3.238712    0.432285    1.809813
H       -2.248107    1.770423    1.232835
H       -2.704150    1.014902   -1.191913
H       -3.637190   -0.355255   -0.531609
C       -4.367691    2.017918    0.852001
H       -4.258245    2.761600    0.055241
H       -5.254178    1.413677    0.633609
H       -4.542913    2.550147    1.792207
C       -2.026732   -2.405381    0.411429
C       -1.864211   -2.417317   -0.967883
H       -2.987568   -2.171908    0.861004
H       -1.306319   -2.890927    1.065616
H       -2.689066   -2.183779   -1.635023
H       -1.007343   -2.903288   -1.428705

38
Pd-C-c_185, G=-1126.420333 a.u.
C       -4.383808    0.630917    0.714309
C       -3.177818    1.273674    0.587785
C       -1.909835    0.818898    0.078435
C       -4.781680   -0.701112    0.373360
C       -1.738783   -0.563873   -0.254186
C       -4.003258   -1.713331   -0.108641
C       -2.598390   -1.657870   -0.365051
H       -5.182417    1.243784    1.126070
H       -3.187848    2.310396    0.908411
H       -5.832947   -0.926618    0.530452
H       -4.479919   -2.670842   -0.301111
C       -0.522102   -2.327183   -0.898775
H        0.413086   -2.785859   -1.177773
C       -1.791084   -2.773513   -0.790255
H       -2.139757   -3.778450   -0.983321
O       -0.459113   -0.988360   -0.572987
P       -0.566229    1.902878   -0.214505
C       -0.970382    3.518748    0.608657
H       -0.095656    4.166632    0.495978
H       -1.813201    4.021809    0.124276
H       -1.177265    3.406848    1.678007
Pd       1.471320    0.434835   -0.192485
C        2.553014   -1.854184    1.204107
C        2.826775   -1.121582   -0.097637
H        2.826461   -1.221301    2.057419
H        1.482513   -2.081546    1.308753
H        2.574108   -1.699098   -0.997801
H        3.860453   -0.776295   -0.176772
C        3.346661   -3.178616    1.284285
H        3.073747   -3.857269    0.468572
H        4.424407   -2.995224    1.224703
H        3.139508   -3.685351    2.232480
C        3.078615    1.830796    0.327299
C        3.058356    1.696397   -1.056608
H        3.809487    1.297218    0.928226
H        2.581537    2.664253    0.814503
H        3.766015    1.050542   -1.567547
H        2.525610    2.408674   -1.680234

40
Pd-C-c_186, G=-1127.659844 a.u.
C        2.452853    2.130347   -0.189535
C        1.678057    0.966852   -0.096904
C        2.175626   -0.312185    0.133508
C        3.568890   -0.391474    0.283936
C        4.381080    0.751540    0.201468
C        3.841372    2.015448   -0.034948
H        4.037118   -1.354458    0.467183
H        5.454249    0.644034    0.323730
H        4.483102    2.888546   -0.098381
C        1.329482   -2.534525    1.820870
H        0.707043   -3.431234    1.908721
H        2.379934   -2.829048    1.910816
H        1.079286   -1.856832    2.642027
C        0.289805    2.664962   -0.485497
H       -0.696475    3.068917   -0.646975
C        1.620950   -2.921239   -1.039244
H        2.660072   -3.200527   -0.838146
H        1.005916   -3.827004   -1.008990
H        1.558328   -2.489829   -2.042410
O        0.339100    1.283282   -0.274666
C        1.522612    3.210062   -0.442138
H        1.754997    4.257463   -0.575741
P        0.992415   -1.705855    0.203492
Pd      -1.206050   -0.467700   -0.176506
C       -2.965283    1.579030    0.932648
C       -2.791217    0.845000   -0.387753
H       -3.316874    0.885533    1.706786
H       -2.006966    1.983399    1.286512
H       -2.441806    1.484643   -1.209108
H       -3.703907    0.333052   -0.703644
C       -3.976173    2.740539    0.803751
H       -3.643070    3.480116    0.066884
H       -4.959616    2.373976    0.491362
H       -4.092762    3.249161    1.766328
C       -2.670159   -2.062755    0.238350
C       -2.431085   -2.046194   -1.127613
H       -3.555582   -1.591739    0.654953
H       -2.155661   -2.764553    0.888158
H       -3.116602   -1.556211   -1.812425
H       -1.712328   -2.724077   -1.578834

34
Pd-C-c_187, G=-1143.399664 a.u.
C        4.492676   -0.957696    0.398613
C        3.241768   -1.532296    0.434688
C        1.936627   -0.975978    0.220222
C        4.898071    0.379856    0.134591
C        1.785381    0.406624   -0.078260
C        4.104348    1.459927   -0.153614
C        2.687231    1.471487   -0.248164
H        5.309881   -1.644786    0.604836
H        3.221003   -2.594470    0.661895
H        5.969172    0.559543    0.167033
H        4.596214    2.412963   -0.329080
C        0.602074    2.239337   -0.549646
H       -0.334318    2.746834   -0.720941
C        1.893395    2.633454   -0.551150
H        2.264192    3.630446   -0.743952
O        0.507680    0.897330   -0.264511
S        0.606059   -2.042799    0.345037
Pd      -1.374940   -0.555805   -0.116476
C       -2.876416    1.685385    0.940485
C       -2.818199    0.890171   -0.354581
H       -3.284526    1.062968    1.746047
H       -1.868827    1.988076    1.262253
H       -2.428552    1.462292   -1.209083
H       -3.789118    0.470434   -0.629781
C       -3.748075    2.952401    0.790657
H       -3.352075    3.621854    0.018519
H       -4.774863    2.691385    0.514310
H       -3.780319    3.504313    1.735716
C       -2.951311   -2.029882    0.247990
C       -2.685031   -2.014118   -1.116530
H       -3.816396   -1.513048    0.653352
H       -2.491204   -2.770243    0.896939
H       -3.327294   -1.475950   -1.807363
H       -1.999330   -2.731486   -1.559114

32
Pd-C-c_188, G=-1104.951097 a.u.
C       -2.064042    2.218557    0.307740
C       -3.366264    1.865313    0.402121
C       -3.423270    0.427467    0.243793
C       -2.096915    0.017484    0.059479
C       -4.433867   -0.546984    0.237667
C       -1.665960   -1.294031   -0.134192
C       -2.702657   -2.241975   -0.134596
C       -4.046892   -1.871859    0.046649
H       -5.476720   -0.279063    0.376297
H       -1.548371    3.165098    0.363323
H       -4.195320    2.540345    0.565364
H       -4.804307   -2.651243    0.036456
O       -1.254416    1.115857    0.097422
H       -2.450271   -3.288186   -0.279844
S        0.036594   -1.726863   -0.363024
Pd       1.027135    0.412110   -0.199743
C        3.358378   -1.145821    0.835671
C        2.852738   -0.493237   -0.444541
H        3.421460   -0.405203    1.643954
H        2.647099   -1.909686    1.166991
H        2.713184   -1.218319   -1.251043
H        3.526559    0.298490   -0.792097
C        4.744602   -1.785608    0.628622
H        4.709886   -2.559173   -0.147415
H        5.489287   -1.039702    0.324430
H        5.097835   -2.254427    1.554568
C        1.970790    2.303453    0.574816
C        1.775126    2.448593   -0.781461
H        2.938100    2.020318    0.978372
H        1.250705    2.685140    1.294153
H        2.579968    2.287633   -1.492118
H        0.891893    2.945753   -1.174788

36
Pd-C-c_189, G=-1144.607084 a.u.
C        2.040853    2.383153   -0.034136
C        3.313529    2.068792   -0.355752
C        3.385910    0.624140   -0.409727
C        2.095989    0.172049   -0.097992
C        4.380972   -0.324612   -0.688329
C        1.737208   -1.171525   -0.049862
C        2.739145   -2.102010   -0.344610
C        4.042895   -1.676117   -0.652049
H        5.391571   -0.014502   -0.934184
H        1.524310    3.317340    0.122411
H        4.114907    2.771988   -0.534787
H        4.798076   -2.423286   -0.873654
O        1.259182    1.238933    0.134527
H        2.503877   -3.161884   -0.340309
S        0.061025   -1.677643    0.335801
C        0.171801   -2.003187    2.148391
H       -0.834972   -2.256337    2.489223
H        0.834977   -2.856449    2.303429
H        0.542690   -1.125705    2.679166
Pd      -1.092117    0.500174    0.183319
C       -3.192413   -1.041307   -1.217264
C       -2.924639   -0.426350    0.144759
H       -3.171141   -0.271916   -1.998604
H       -2.418712   -1.775140   -1.469143
H       -2.859442   -1.166559    0.949503
H       -3.660133    0.335084    0.416807
C       -4.573337   -1.734436   -1.229279
H       -4.623111   -2.536205   -0.484743
H       -5.379586   -1.023405   -1.019356
H       -4.759112   -2.175397   -2.213940
C       -2.024827    2.438222   -0.515560
C       -1.970052    2.469957    0.858226
H       -2.939013    2.173832   -1.038660
H       -1.239518    2.881569   -1.123284
H       -2.837305    2.230914    1.467010
H       -1.139046    2.938251    1.380543

38
Pd-C-c_190, G=-836.047605 a.u.
C        1.519281    2.941309    0.024399
C        0.321291    3.543088   -0.154400
C       -0.077447    1.314967   -0.147682
H        0.065452    4.589310   -0.219183
N       -0.637148    2.540247   -0.256108
N        1.265969    1.572698    0.026947
C       -2.053760    2.832054   -0.498814
H       -2.673396    2.319400    0.235177
H       -2.202301    3.908032   -0.400700
H       -2.334441    2.522636   -1.507707
H        2.500960    3.368309    0.141010
C        2.223901    0.535579    0.154559
C        3.572499    0.793194    0.399528
N        1.731803   -0.704597    0.018588
C        4.440479   -0.292162    0.497733
H        3.943800    1.803612    0.516878
C        2.578649   -1.741444    0.117990
C        3.940482   -1.586138    0.353029
H        5.495723   -0.123461    0.687430
H        2.141761   -2.728142    0.002194
H        4.584846   -2.455270    0.422332
Pd      -0.537133   -0.706491   -0.225516
C       -3.200146   -0.300420    1.072529
C       -2.585535   -0.503574   -0.311795
H       -2.942225   -1.140573    1.729787
H       -2.781130    0.590848    1.557822
H       -2.812828    0.319796   -0.992398
H       -2.966431   -1.420980   -0.773483
C       -4.733846   -0.172932    1.002954
H       -5.037074    0.683258    0.388463
H       -5.186102   -1.070292    0.565922
H       -5.158147   -0.036154    2.003569
C       -0.850099   -2.962767    0.203106
C       -0.662186   -2.824335   -1.143474
H       -1.845492   -3.031200    0.630155
H       -0.028855   -3.201773    0.873721
H       -1.499718   -2.774969   -1.832421
H        0.317962   -2.940741   -1.598769

40
Pd-C-c_191, G=-912.262262 a.u.
C        1.980536    2.250993   -0.029022
C        0.988830    3.183713   -0.184918
C       -0.045458    1.156174   -0.176908
H        1.040088    4.259777   -0.238457
N       -0.213480    2.498696   -0.270314
N        1.311112    1.018765   -0.031492
C       -1.492531    3.183822   -0.483496
H       -2.231267    2.818288    0.228018
H       -1.342318    4.252440   -0.326359
H       -1.842280    3.015139   -1.504511
C        1.983458   -0.194856    0.086754
C        3.384252   -0.174614    0.237201
N        1.228115   -1.298238    0.041089
C        4.005937   -1.431153    0.354849
C        1.852027   -2.478637    0.155958
C        3.236734   -2.587668    0.315637
H        5.084030   -1.487027    0.474584
H        1.223311   -3.362800    0.117517
H        3.693025   -3.567307    0.404493
C        4.080061    1.095836    0.255801
H        5.158847    1.091041    0.373576
C        3.404715    2.267518    0.124404
H        3.918343    3.222420    0.132272
Pd      -1.004824   -0.689079   -0.206951
C       -3.483259    0.421003    1.038949
C       -2.920456    0.051309   -0.332146
H       -3.470204   -0.451664    1.703978
H       -2.851696    1.173624    1.528744
H       -2.902489    0.901868   -1.017608
H       -3.519727   -0.736547   -0.801041
C       -4.926548    0.950481    0.936751
H       -4.979703    1.850524    0.312575
H       -5.592707    0.201187    0.494564
H       -5.317562    1.204536    1.927958
C       -1.877530   -2.773112    0.285168
C       -1.658972   -2.730089   -1.063753
H       -2.859335   -2.577200    0.704368
H       -1.142549   -3.189121    0.969306
H       -2.456570   -2.496682   -1.762292
H       -0.738340   -3.103769   -1.504305

36
Pd-C-c_192, G=-797.519618 a.u.
C        1.926399    2.752394    0.098364
C        2.383690    0.285134    0.199582
C        3.745036    0.146603    0.438114
C        0.786958    3.473493   -0.086978
C        0.209880    1.285362   -0.119595
H        0.626683    4.539308   -0.135462
N       -0.251646    2.566058   -0.217524
N        1.555436    1.422892    0.074539
C       -1.628661    2.960551   -0.486400
H       -2.306291    2.465205    0.208696
H       -1.711178    4.041468   -0.354891
H       -1.910874    2.702811   -1.510894
C        2.727655   -1.858939    0.228283
H        2.490071   -2.914583    0.168735
C        3.962615   -1.255576    0.454576
H        4.908098   -1.759494    0.611213
H        2.948187    3.063549    0.243373
H        4.478832    0.929355    0.582388
N        1.755921   -0.909977    0.069306
Pd      -0.381594   -0.703155   -0.205160
C       -3.114038   -0.127136    0.959409
C       -2.420391   -0.365353   -0.385853
H       -2.941864   -0.981938    1.627800
H       -2.667037    0.734233    1.474786
H       -2.596093    0.472406   -1.069105
H       -2.850683   -1.254486   -0.868204
C       -4.630623    0.096604    0.822591
H       -4.847974    0.972480    0.197704
H       -5.114903   -0.767973    0.352064
H       -5.104338    0.255924    1.799415
C       -0.802972   -2.897467    0.292872
C       -0.562444   -2.816276   -1.052458
H       -1.815749   -2.919831    0.683135
H       -0.005646   -3.122910    0.994629
H       -1.375744   -2.769456   -1.770319
H        0.433235   -2.970092   -1.457004

38
Pd-C-c_193, G=-873.730858 a.u.
C        2.300308    1.939748    0.004064
C        1.973780   -0.446288    0.099747
C        3.342637   -0.688659    0.261079
C        4.210111    0.445242    0.294763
C        3.708082    1.725409    0.168712
C        1.422396    2.998229   -0.164264
C        0.146362    1.104353   -0.186752
H        5.282202    0.312232    0.418167
H        4.365917    2.587243    0.191092
H        1.597713    4.061002   -0.215689
N        0.145281    2.465383   -0.280019
N        1.467837    0.819814   -0.018920
C       -1.037957    3.300732   -0.433715
H       -1.364809    3.692825    0.534872
H       -0.803985    4.137013   -1.097756
H       -1.839457    2.710152   -0.872362
C        2.095008   -2.574120    0.214713
H        1.744224   -3.599274    0.225417
C        3.402635   -2.121485    0.337189
H        4.283994   -2.736979    0.463630
N        1.193613   -1.527100    0.064686
Pd      -0.911704   -0.718637   -0.196848
C       -3.301868    0.731660    0.929266
C       -2.777636    0.135440   -0.378061
H       -3.316172   -0.038643    1.712099
H       -2.619046    1.509222    1.293166
H       -2.737689    0.886388   -1.175449
H       -3.453169   -0.657831   -0.725588
C       -4.715950    1.322086    0.784853
H       -4.736404    2.126644    0.038754
H       -5.432933    0.557330    0.461713
H       -5.074399    1.737029    1.734948
C       -1.854292   -2.687693    0.435981
C       -1.655806   -2.738245   -0.920185
H       -2.824623   -2.437088    0.854235
H       -1.114442   -3.079585    1.127170
H       -2.461064   -2.528090   -1.617807
H       -0.751458   -3.167403   -1.340187

35
Pd-C-c_194, G=-780.325438 a.u.
C        1.192869    1.694203   -0.048779
C        1.370861    3.085802   -0.075295
C        0.097346    3.650024   -0.259278
C       -0.805349    2.583804   -0.337946
N       -0.151844    1.405065   -0.209860
H        2.308148    3.619156    0.023539
H       -0.147035    4.702195   -0.330067
H       -1.877594    2.615931   -0.480279
C        2.128926    0.614747    0.098081
C        3.518475    0.802892    0.277042
N        1.616360   -0.651763    0.057276
C        4.352431   -0.292301    0.410853
H        3.915293    1.811850    0.308250
C        2.438920   -1.702683    0.190717
C        3.809854   -1.585739    0.368664
H        5.420901   -0.148964    0.548547
H        1.968447   -2.682839    0.151956
H        4.429273   -2.470184    0.470693
Pd      -0.618011   -0.599556   -0.210443
C       -3.270042    0.223023    0.903881
C       -2.631239   -0.228100   -0.408731
H       -3.155879   -0.557736    1.668674
H       -2.746545    1.105988    1.288858
H       -2.702660    0.547440   -1.179578
H       -3.124025   -1.131532   -0.790947
C       -4.766274    0.548347    0.743457
H       -4.918675    1.355543    0.016584
H       -5.327801   -0.325408    0.389901
H       -5.206332    0.867355    1.696099
C       -1.057415   -2.681931    0.419299
C       -0.844241   -2.677697   -0.943676
H       -2.062342   -2.682095    0.829955
H       -0.261074   -2.931960    1.115347
H       -1.673668   -2.674056   -1.644077
H        0.127740   -2.920558   -1.364736

35
Pd-C-c_195, G=-800.573594 a.u.
C        2.356772   -2.378706    0.290692
C        3.639854   -1.989974    0.510105
C        3.651673   -0.563173    0.443293
C        2.368746   -0.159195    0.185273
O        1.562680   -1.276385    0.088755
H        1.859368   -3.334661    0.242286
H        4.483234   -2.638878    0.698141
H        4.514220    0.074080    0.575944
C        1.741592    1.138936    0.002852
C        2.528479    2.302157    0.020834
N        0.394689    1.208165   -0.187570
C        1.932667    3.541635   -0.159946
H        3.598794    2.221903    0.171589
C       -0.167968    2.418825   -0.368644
C        0.552152    3.604632   -0.362328
H        2.534890    4.444645   -0.147848
H       -1.239455    2.431108   -0.523597
H        0.040490    4.548356   -0.514100
Pd      -0.711421   -0.683113   -0.203597
C       -3.021143    0.731754    0.956348
C       -2.569688    0.143403   -0.371289
H       -3.111003   -0.059870    1.709779
H       -2.282919    1.445805    1.341032
H       -2.433780    0.886606   -1.165280
H       -3.256948   -0.626715   -0.731352
C       -4.383576    1.442182    0.804466
H       -4.326537    2.268486    0.086998
H       -5.157704    0.748719    0.458894
H       -4.703245    1.852235    1.767926
C       -1.651461   -2.632583    0.326266
C       -1.431855   -2.619844   -1.035697
H       -2.633137   -2.423833    0.740680
H       -0.938540   -3.088305    1.009376
H       -2.229494   -2.395782   -1.737758
H       -0.534601   -3.057084   -1.467644

37
Pd-C-c_196, G=-876.766948 a.u.
C        4.399992   -0.193505    0.266673
C        3.229303   -0.967792    0.249415
C        1.901354   -0.514926    0.084249
C        4.525811    1.186581    0.122656
C        1.376498    0.761117   -0.098980
C        3.532126    2.155391   -0.074843
C        2.148222    1.998980   -0.176243
H        5.325393   -0.746345    0.409362
H        5.542129    1.567877    0.168452
H        3.889483    3.179476   -0.161967
O        1.046783   -1.583453    0.123187
N        0.055851    1.026786   -0.241407
C       -0.052035    2.387231   -0.411580
H       -1.023393    2.842303   -0.550769
C        1.818190   -2.718754    0.314285
C        3.126461   -2.404322    0.396071
H        3.945852   -3.093900    0.542860
H        1.269429   -3.646402    0.366051
C        1.175315    3.015112   -0.378804
H        1.365425    4.073949   -0.487084
Pd      -1.324064   -0.581080   -0.191703
C       -3.261264    1.341322    0.937224
C       -2.948027    0.647772   -0.376781
H       -3.510974    0.603594    1.708917
H       -2.388597    1.895331    1.301308
H       -2.638621    1.329106   -1.175395
H       -3.775978    0.028436   -0.731549
C       -4.448868    2.313205    0.763134
H       -4.225013    3.090671    0.024197
H       -5.351596    1.786205    0.435856
H       -4.672083    2.805901    1.715050
C       -2.624522   -2.273288    0.448186
C       -2.436349   -2.367826   -0.914439
H       -3.532308   -1.846692    0.864429
H       -2.006155   -2.836441    1.143434
H       -3.185697   -2.018102   -1.618521
H       -1.658806   -3.002948   -1.333273

33
Pd-C-c_197, G=-762.057727 a.u.
C        2.820785   -1.762094    0.299366
C        4.000354   -1.116676    0.478872
C        3.732519    0.288716    0.390827
C        2.389370    0.434990    0.158183
O        1.818147   -0.830971    0.098817
H        2.514723   -2.795833    0.280625
H        4.959796   -1.583330    0.656186
H        4.446499    1.093308    0.490241
C        1.486785    1.537140   -0.030381
C        1.748872    2.907764   -0.071469
N        0.128697    1.322892   -0.216715
C        0.510775    3.549179   -0.291169
H        2.718879    3.375559    0.040986
C       -0.450529    2.547623   -0.375715
H        0.336172    4.613696   -0.382222
H       -1.514638    2.644129   -0.544226
Pd      -0.525604   -0.623558   -0.207374
C       -3.061726    0.457538    0.891612
C       -2.475407   -0.064243   -0.415072
H       -3.026342   -0.323501    1.662436
H       -2.457192    1.291507    1.263898
H       -2.452370    0.699900   -1.197716
H       -3.029213   -0.934340   -0.786613
C       -4.519977    0.920367    0.711085
H       -4.589534    1.731399   -0.023561
H       -5.160123    0.100174    0.363657
H       -4.930770    1.289349    1.658042
C       -1.115084   -2.662121    0.450579
C       -0.895530   -2.693637   -0.911359
H       -2.119191   -2.592739    0.857974
H       -0.337701   -2.950811    1.153655
H       -1.717546   -2.650699   -1.619509
H        0.063060   -3.003815   -1.320326

39
Pd-C-s_001, G=-853.206772 a.u.
C        3.975154    0.092609    0.509927
C        3.341892    1.293903    0.487499
C        1.794263   -0.348791    0.028877
N        3.025199   -0.882855    0.229781
H        5.011797   -0.143433    0.695891
H        3.710115    2.293783    0.648721
C        1.030132    3.244366    0.039950
C       -0.252383    3.643580   -0.163799
H        1.938187    3.809156    0.171265
H       -0.666701    4.636865   -0.239628
N        0.965958    1.863396    0.055777
N        2.024112    0.984526    0.187366
N       -1.036842    2.504872   -0.269881
C       -0.294311    1.375061   -0.137737
C        3.335117   -2.312739    0.205892
H        4.286358   -2.469125   -0.307576
H        3.403755   -2.705241    1.224618
H        2.550874   -2.837292   -0.336668
C       -2.477870    2.564752   -0.538047
H       -2.792882    3.606894   -0.472719
H       -2.689387    2.187472   -1.540366
H       -3.021060    1.979748    0.202483
Pd      -0.373181   -0.713929   -0.236661
C       -2.451625   -0.812860   -0.307122
C       -3.074220   -0.686363    1.084928
H       -2.711897   -1.780215   -0.751823
H       -2.819085   -0.043211   -0.990539
H       -2.788955    0.265603    1.553301
H       -2.677837   -1.465930    1.749182
C       -4.609743   -0.797547    1.049812
H       -5.053460   -0.009057    0.429656
H       -4.926194   -1.760632    0.633287
H       -5.033090   -0.711750    2.056839
C       -0.263316   -2.804532   -1.220301
C       -0.399565   -3.003460    0.125245
H        0.709079   -2.795106   -1.703897
H       -1.120746   -2.829580   -1.885336
H        0.458552   -3.170641    0.768875
H       -1.371235   -3.195018    0.568790

41
Pd-C-s_002, G=-929.415384 a.u.
C        3.559046   -1.380757    0.320316
C        3.302310   -0.032693    0.250530
C        1.288649   -1.184560    0.048130
N        2.341947   -2.041444    0.196926
H        4.491864   -1.909343    0.443018
C        1.922748    2.402246   -0.011202
C        0.903954    3.311610   -0.171803
H        0.931701    4.388869   -0.221760
N        1.253865    1.186000   -0.025848
N        1.920278    0.007790    0.090623
N       -0.284271    2.602120   -0.268839
C       -0.086771    1.253029   -0.178510
C        2.220608   -3.499254    0.228959
H        2.817340   -3.942146   -0.572823
H        2.563127   -3.883322    1.193597
H        1.173603   -3.762525    0.087093
C       -1.579710    3.252030   -0.492273
H       -1.459427    4.324888   -0.337226
H       -1.919548    3.070342   -1.514426
H       -2.312835    2.867408    0.215508
C        3.355214    2.394836    0.155559
H        3.882246    3.341479    0.174900
C        4.023435    1.215172    0.284807
H        5.099600    1.193867    0.410565
Pd      -0.926421   -0.685826   -0.207697
C       -2.873960    0.014700   -0.344290
C       -3.444732    0.385739    1.024556
H       -3.464169   -0.785238   -0.805105
H       -2.883016    0.861739   -1.035641
H       -2.828284    1.157205    1.505415
H       -3.407476   -0.479210    1.699523
C       -4.900291    0.880474    0.929487
H       -4.978944    1.772463    0.296121
H       -5.551238    0.111645    0.497999
H       -5.292535    1.135368    1.920285
C       -1.567939   -2.717938   -1.085439
C       -1.792205   -2.770885    0.263107
H       -0.646871   -3.087463   -1.526035
H       -2.365579   -2.480645   -1.782463
H       -1.061509   -3.191052    0.947798
H       -2.777553   -2.580098    0.676065

23
Pd-C-s_003, G=-1321.288834 a.u.
C       -2.524210   -1.831856   -0.121692
H       -3.024050   -2.782158   -0.267299
C       -3.179687   -0.738545    0.247836
H       -4.249780   -0.756812    0.419860
Cl      -2.473254    0.832683    0.512460
Cl      -0.801817   -1.936372   -0.427258
Pd       0.209757    0.466074   -0.097823
C        2.124598   -0.167873   -0.471769
C        2.591641   -0.973383    0.720655
H        2.754589    0.697844   -0.684343
H        1.967282   -0.751064   -1.387055
H        1.887891   -1.780887    0.956494
H        2.671164   -0.337325    1.609882
C        3.978644   -1.596175    0.417410
H        3.933677   -2.268612   -0.445118
H        4.725341   -0.822191    0.214030
H        4.313023   -2.174112    1.284520
C        0.661799    2.487936   -0.888173
C        0.960392    2.466453    0.465625
H       -0.298558    2.852448   -1.245498
H        1.438774    2.384422   -1.640411
H        0.245510    2.825351    1.202727
H        1.983449    2.357042    0.814279

29
Pd-C-s_004, G=-1474.905004 a.u.
C        3.169913    1.795516   -0.376707
C        2.167687    0.895208   -0.020939
C        2.474669   -0.437100    0.261139
C        3.795926   -0.876879    0.188140
C        4.801991    0.022120   -0.165107
C        4.490778    1.352847   -0.446631
H        2.915710    2.827394   -0.593911
H        4.027219   -1.913467    0.408455
H        5.828720   -0.324540   -0.220335
H        5.271791    2.053284   -0.723625
Cl       1.240756   -1.611606    0.726861
Cl       0.511447    1.529113    0.074127
Pd      -1.126348   -0.488576   -0.093490
C       -2.731142    0.694825   -0.566306
C       -3.104174    1.501048    0.659648
H       -3.546092    0.068593   -0.934616
H       -2.308584    1.284378   -1.388550
H       -2.241693    2.056051    1.049156
H       -3.457533    0.843086    1.462193
C       -4.223342    2.511120    0.302494
H       -3.895602    3.210792   -0.473010
H       -5.122200    1.997697   -0.053470
H       -4.490375    3.088610    1.193029
C       -2.016530   -2.216234   -1.155350
C       -2.453209   -2.236065    0.160082
H       -1.154930   -2.801567   -1.467874
H       -2.643873   -1.830333   -1.953883
H       -1.952542   -2.848276    0.906822
H       -3.440848   -1.873278    0.430601

23
Pd-C-s_005, G=-600.556219 a.u.
C       -2.286577   -1.984468   -0.186685
H       -2.603465   -3.000231   -0.376921
C       -3.053016   -0.981260    0.208856
H       -4.115844   -1.036337    0.401850
F       -2.518825    0.256605    0.410702
F       -0.945000   -1.784225   -0.398344
Pd      -0.035352    0.445261   -0.036188
C        1.904792   -0.008363   -0.431243
C        2.236658   -1.133232    0.520417
H        2.538157    0.874138   -0.323901
H        1.824157   -0.304188   -1.485025
H        1.471944   -1.920469    0.481417
H        2.292776   -0.765743    1.551230
C        3.601075   -1.762978    0.128597
H        3.570705   -2.178449   -0.883298
H        4.405440   -1.022931    0.177777
H        3.835968   -2.572437    0.826287
C        0.194930    2.524050   -0.700315
C        0.442976    2.459338    0.666594
H       -0.788647    2.796325   -1.077479
H        1.009699    2.570944   -1.417952
H       -0.342818    2.680426    1.386480
H        1.457506    2.467026    1.055641

29
Pd-C-s_006, G=-754.180050 a.u.
C        3.028395    1.684616   -0.340047
C        2.024221    0.749783   -0.166761
C        2.305592   -0.564317    0.176904
C        3.610007   -0.988627    0.361327
C        4.637752   -0.055605    0.190696
C        4.350594    1.267086   -0.156274
H        2.777369    2.704766   -0.610252
H        3.806904   -2.020919    0.630488
H        5.666758   -0.369236    0.330785
H        5.155476    1.982577   -0.286631
F        0.701543    1.115559   -0.338363
F        1.259129   -1.440179    0.331908
Pd      -1.028803   -0.525928   -0.063855
C       -2.590886    0.726549   -0.400743
C       -2.430340    1.840308    0.608127
H       -3.539856    0.191560   -0.329812
H       -2.385908    1.015543   -1.439609
H       -1.406511    2.236338    0.594979
H       -2.639168    1.478116    1.621151
C       -3.406142    2.998434    0.269538
H       -3.201359    3.413211   -0.722336
H       -4.446140    2.659201    0.296511
H       -3.287074    3.797540    1.007509
C       -2.141659   -2.276452   -0.771610
C       -2.321626   -2.155382    0.602078
H       -1.376318   -2.933691   -1.179046
H       -2.905243   -1.944787   -1.470092
H       -1.699975   -2.716786    1.296916
H       -3.235498   -1.737546    1.015438

31
Pd-C-s_007, G=-590.183793 a.u.
N       -0.305381    1.848985    0.197044
C       -1.499794    2.242008   -0.053427
H       -1.761729    3.303019   -0.044796
C       -2.565380    1.265506   -0.352199
H       -3.562047    1.649485   -0.587799
N       -2.301070    0.014702   -0.322758
C        0.716507    2.838988    0.521927
H        1.066950    2.661356    1.543648
H        1.566969    2.711211   -0.153222
H        0.334692    3.862165    0.441480
C       -3.351156   -0.948410   -0.621112
H       -3.045214   -1.546647   -1.486245
H       -3.463087   -1.627261    0.231029
H       -4.314950   -0.471719   -0.833412
Pd      -0.071896   -0.327218    0.153793
C        1.954297   -0.290085    0.467938
C        2.684250   -0.024234   -0.843016
H        2.267689   -1.234411    0.922121
H        2.092855    0.510733    1.202585
H        2.298320    0.881379   -1.329666
H        2.514160   -0.847198   -1.548160
C        4.201725    0.136384   -0.613507
H        4.417183    0.977857    0.054430
H        4.631690   -0.766543   -0.166819
H        4.712852    0.319141   -1.564451
C       -0.209714   -2.384058    1.046802
C        0.080968   -2.519072   -0.292627
H       -1.232595   -2.436893    1.410329
H        0.565376   -2.444479    1.804739
H       -0.703427   -2.697638   -1.023331
H        1.096466   -2.699492   -0.631607

37
Pd-C-s_008, G=-818.835410 a.u.
C       -0.800334    2.416750   -0.317234
C       -0.316424    3.721272   -0.322460
C        1.053316    3.916252   -0.172543
C        1.879456    2.805353   -0.023161
C        1.331029    1.517940   -0.022420
N       -0.009575    1.342434   -0.170876
H        1.478085    4.915136   -0.174063
H       -1.858890    2.221918   -0.434706
H       -1.002466    4.552133   -0.444423
H        2.946717    2.948827    0.085975
C        2.171523    0.299869    0.128747
C        3.552931    0.358318    0.350227
N        1.536678   -0.892854    0.041257
C        4.282796   -0.821765    0.473786
H        4.064414    1.308962    0.432077
C        2.243675   -2.024154    0.160361
C        3.619323   -2.042179    0.374887
H        5.353832   -0.783513    0.645868
H        1.685769   -2.952182    0.081130
H        4.145318   -2.986422    0.463498
Pd      -0.688078   -0.721162   -0.209939
C       -2.689026   -0.281507   -0.360857
C       -3.256686    0.175753    0.979300
H       -3.230635   -1.153407   -0.740389
H       -2.730122    0.496198   -1.134067
H       -2.672767    1.011064    1.387577
H       -3.181470   -0.634875    1.715106
C       -4.732056    0.605503    0.854250
H       -4.845980    1.444080    0.157416
H       -5.354988   -0.218512    0.489240
H       -5.124589    0.919440    1.827286
C       -1.059797   -2.741430   -1.077979
C       -1.271482   -2.817544    0.282378
H       -0.105214   -3.014465   -1.520383
H       -1.886691   -2.636725   -1.773638
H       -0.494096   -3.161103    0.959981
H       -2.273815   -2.780759    0.697332

39
Pd-C-s_009, G=-895.057125 a.u.
C        0.386585    3.578746   -0.345068
C        1.746291    3.399901   -0.197229
C        2.266814    2.094148   -0.052396
C        1.351588    1.009939   -0.064632
C       -0.450633    2.450927   -0.343847
C        3.670258    1.839008    0.103033
C        1.851750   -0.336594    0.072703
C        3.245871   -0.552083    0.224805
C        4.141255    0.568287    0.237314
C        3.692175   -1.887054    0.357503
H        4.753346   -2.086978    0.476189
C        2.775850   -2.918482    0.334484
C        1.413111   -2.608982    0.177019
H        4.351039    2.684945    0.110918
H       -0.047409    4.565697   -0.461267
H        2.423410    4.249378   -0.192083
H       -1.522223    2.564940   -0.457438
H        5.204575    0.381945    0.354912
H        3.084409   -3.953415    0.434106
H        0.671218   -3.402267    0.154507
N        0.961191   -1.366180    0.049453
N        0.006421    1.208485   -0.206259
Pd      -1.157550   -0.627330   -0.196579
C       -2.976630    0.308624   -0.365903
C       -3.412972    0.914487    0.964427
H       -3.720857   -0.401883   -0.738849
H       -2.813196    1.061253   -1.147577
H       -2.636356    1.579376    1.364624
H       -3.549089    0.122694    1.711915
C       -4.729772    1.704002    0.823851
H       -4.624519    2.533063    0.114352
H       -5.541213    1.060365    0.466657
H       -5.031876    2.122581    1.789770
C       -2.026269   -2.510574   -1.016075
C       -2.241941   -2.498657    0.345697
H       -1.171733   -3.023023   -1.450292
H       -2.804818   -2.219763   -1.714614
H       -1.569711   -3.008784    1.030850
H       -3.200963   -2.202943    0.759490

37
Pd-C-s_010, G=-743.759583 a.u.
C       -3.551918    0.724231    0.358441
C       -2.138490    0.443336    0.148755
C       -4.468997   -0.269882    0.302387
C       -1.730117   -0.985568   -0.106510
C       -2.783118   -1.987708   -0.162325
C       -4.078428   -1.640892    0.033241
H       -5.520828   -0.050224    0.457879
H       -4.852618   -2.401131   -0.009116
N       -0.462051   -1.245328   -0.266171
N       -1.195691    1.335638    0.160625
H       -3.860896    1.742760    0.558182
H       -2.522818   -3.019231   -0.360794
C       -1.516578    2.740291    0.400808
H       -0.604325    3.334437    0.344985
H       -2.220492    3.123651   -0.347384
H       -1.955131    2.881421    1.396207
C       -0.042560   -2.623719   -0.528330
H       -0.459456   -2.981164   -1.477326
H        1.041370   -2.668984   -0.593430
H       -0.367451   -3.294109    0.275279
Pd       0.849683    0.476432   -0.167682
C        2.598743   -0.568719   -0.419849
C        3.001588   -1.269278    0.874047
H        3.387253    0.106446   -0.765909
H        2.370884   -1.266007   -1.235060
H        2.179623   -1.887222    1.258090
H        3.214846   -0.526717    1.653250
C        4.246273   -2.157138    0.671818
H        4.059337   -2.942953   -0.068998
H        5.101560   -1.566762    0.325242
H        4.529018   -2.640306    1.613071
C        1.848783    2.338068   -0.925071
C        2.094469    2.246118    0.426613
H        1.023766    2.929977   -1.312644
H        2.584299    2.017832   -1.656671
H        1.477127    2.769198    1.152292
H        3.035820    1.856180    0.800909

35
Pd-C-s_011, G=-817.553521 a.u.
C        3.389339   -0.568008    0.247466
C        1.951808   -0.401200    0.099708
C        4.187424    0.532604    0.206320
C        1.403399    0.905309   -0.083914
C        2.269108    2.069377   -0.127929
C        3.611535    1.887042    0.012638
C        1.336387    3.183597   -0.333499
H        1.587732    4.231222   -0.423281
C        0.095466    2.635981   -0.390883
H        5.266366    0.460606    0.311223
H        4.304016    2.723976   -0.013531
H       -0.858955    3.122065   -0.533981
N        0.142166    1.211402   -0.233581
C        2.288393   -2.539272    0.344265
H        1.979162   -3.572571    0.419872
N        1.290303   -1.523217    0.151040
C        3.541805   -2.021585    0.407863
H        4.466279   -2.564537    0.547656
Pd      -1.065748   -0.602043   -0.172269
C       -2.804996    0.442802   -0.402868
C       -3.178991    1.151847    0.889158
H       -3.577627   -0.257428   -0.731772
H       -2.568825    1.129183   -1.223535
H       -2.362105    1.802048    1.225248
H       -3.348940    0.422363    1.690352
C       -4.456271    1.997615    0.697755
H       -4.316380    2.763960   -0.072831
H       -5.305956    1.373051    0.401632
H       -4.718194    2.502202    1.633525
C       -1.964806   -2.497552   -0.936739
C       -2.180316   -2.439342    0.423267
H       -1.104612   -3.020227   -1.347066
H       -2.741998   -2.227531   -1.645869
H       -1.500501   -2.922006    1.120749
H       -3.138032   -2.125011    0.828115

37
Pd-C-s_012, G=-856.520838 a.u.
C        4.273731   -0.341484    0.288562
C        3.075999   -1.061026    0.246741
C        1.747734   -0.514123    0.069988
C        4.481349    1.039314    0.171150
C        1.358734    0.822368   -0.092011
C        3.561606    2.077607   -0.018275
C        2.169194    2.013832   -0.139362
H        5.174874   -0.937123    0.431047
H        5.520771    1.353740    0.236282
H        3.992047    3.076567   -0.079830
C       -0.018790    2.504314   -0.390762
H       -0.975667    2.990905   -0.531345
C        1.231951    3.080992   -0.334932
H        1.465638    4.133820   -0.422560
N        0.046818    1.137380   -0.242025
C        2.865547   -2.471475    0.361743
H        3.626537   -3.227327    0.505100
C        1.502777   -2.671897    0.251763
H        0.967494   -3.614361    0.290556
N        0.815963   -1.494148    0.074185
Pd      -1.195918   -0.555334   -0.191121
C       -2.895686    0.578033   -0.408168
C       -3.287814    1.289899    0.885851
H       -3.712424   -0.065040   -0.760893
H       -2.663091    1.294066   -1.205819
H       -2.451399    1.901627    1.245680
H       -3.487311    0.553681    1.676636
C       -4.530101    2.182244    0.710503
H       -4.355542    2.958560   -0.044612
H       -5.397879    1.594921    0.385747
H       -4.795302    2.681702    1.650250
C       -2.213483   -2.395330   -0.870518
C       -2.400704   -2.280244    0.492226
H       -1.406512   -2.997723   -1.277465
H       -2.985449   -2.094052   -1.572281
H       -1.749246   -2.793359    1.193788
H       -3.327034   -1.886011    0.899168

39
Pd-C-s_013, G=-782.647032 a.u.
C        4.494981   -0.433509    0.073486
C        3.260436   -1.063889    0.022161
C        1.919199   -0.573175    0.059053
C        4.806247    0.921831    0.199900
C        1.562671    0.866635   -0.087724
C        3.878142    1.956586    0.228470
C        2.491728    1.927452    0.087629
H        5.347408   -1.110491    0.027415
H        5.856958    1.188300    0.278463
H        4.290947    2.956382    0.358634
N        0.272553    1.119856   -0.358004
N        0.883583   -1.398956    0.165273
C        1.118030   -2.817722    0.357388
H        1.551412   -3.300862   -0.533288
H        1.793279   -3.015494    1.202512
H        0.171293   -3.319302    0.571459
H        3.330230   -2.142318   -0.061945
H        2.039644    2.910801    0.128987
C       -0.121612    2.490976   -0.637062
H       -0.089104    3.130380    0.259019
H        0.528634    2.946417   -1.397081
H       -1.141411    2.508103   -1.017598
Pd      -1.042771   -0.487999   -0.157777
C       -2.780406    0.606822   -0.441974
C       -3.166364    1.450172    0.774293
H       -3.605479   -0.071331   -0.698287
H       -2.598576    1.232708   -1.325265
H       -2.337109    2.108479    1.061300
H       -3.342935    0.796136    1.639623
C       -4.423513    2.304802    0.531734
H       -4.269911    3.005564   -0.298334
H       -5.286145    1.676505    0.277012
H       -4.686365    2.890881    1.421211
C       -2.135617   -2.328212   -0.695903
C       -2.317521   -2.093167    0.655099
H       -1.373238   -3.015074   -1.051078
H       -2.892267   -2.047301   -1.421600
H       -1.704541   -2.590497    1.401560
H       -3.226613   -1.629952    1.024865

39
Pd-C-s_014, G=-669.915947 a.u.
C        1.588595    2.063975    0.147561
H        1.889873    3.111588    0.176763
C        2.470128    1.109985    0.424781
H        3.495066    1.382696    0.683195
N        0.204023    1.826572   -0.221555
N        2.164514   -0.301871    0.423987
C       -0.671504    2.599608    0.705697
H       -0.434055    3.670590    0.652993
H       -1.714873    2.456891    0.420984
H       -0.520619    2.249368    1.728299
C        2.348859   -0.828500    1.805083
H        2.156881   -1.903910    1.810344
H        3.374174   -0.655938    2.161640
H        1.648550   -0.334841    2.481972
C        0.004191    2.327868   -1.616803
H       -1.037118    2.182732   -1.909025
H        0.243862    3.398143   -1.676197
H        0.652695    1.775100   -2.298039
C        3.095004   -0.998626   -0.501900
H        4.142284   -0.838500   -0.208903
H        2.891755   -2.072230   -0.476054
H        2.949433   -0.625292   -1.517791
Pd      -0.106216   -0.394372   -0.178210
C       -2.141520   -0.248687   -0.472622
C       -2.878922   -0.253097    0.862491
H       -2.473141   -1.069171   -1.115835
H       -2.282908    0.689112   -1.020536
H       -2.472051    0.509707    1.538645
H       -2.746281   -1.215916    1.370704
C       -4.387566    0.006549    0.669737
H       -4.568484    0.983889    0.208041
H       -4.841562   -0.756982    0.028737
H       -4.904286   -0.011687    1.635036
C       -0.094742   -2.345356   -1.283047
C       -0.366649   -2.608934    0.042406
H        0.913991   -2.422429   -1.678463
H       -0.886393   -2.285094   -2.023082
H        0.417962   -2.924159    0.724249
H       -1.383798   -2.774158    0.382655

45
Pd-C-s_015, G=-823.518522 a.u.
C        3.479024    0.712616   -0.439499
C        2.135395    0.376742   -0.214609
C        1.807203   -0.949235    0.098500
C        2.830467   -1.905006    0.187000
C        4.159892   -1.559840   -0.032046
C        4.487129   -0.240940   -0.347587
H        3.742471    1.733749   -0.694576
H        2.591387   -2.933674    0.434551
H        4.933256   -2.317562    0.044353
H        5.519359    0.044583   -0.523936
C        0.294497   -1.854405    1.763806
H       -0.742876   -2.119886    1.970949
H        0.921740   -2.738514    1.926826
H        0.608746   -1.064180    2.447667
C        1.396620    2.588723    0.496824
H        0.575117    3.304228    0.410587
H        1.500398    2.277670    1.538543
H        2.316386    3.098356    0.186075
N        0.412610   -1.363932    0.354504
N        1.096519    1.403472   -0.346342
C        0.977317    1.813675   -1.774489
H        0.176586    2.549670   -1.876038
H        1.909905    2.258547   -2.144427
H        0.739034    0.940559   -2.386092
C        0.017253   -2.449887   -0.589341
H        0.637404   -3.342701   -0.453195
H       -1.022639   -2.722700   -0.407278
H        0.126741   -2.095859   -1.616233
Pd      -0.934373    0.420795    0.198662
C       -2.683077   -0.665483    0.360604
C       -3.237534   -0.961028   -1.029924
H       -3.408586   -0.118141    0.969585
H       -2.413814   -1.579609    0.899972
H       -2.471924   -1.419853   -1.669216
H       -3.536353   -0.030855   -1.528567
C       -4.456380   -1.904530   -0.960431
H       -4.189229   -2.868582   -0.512834
H       -5.261210   -1.466862   -0.359815
H       -4.849430   -2.095771   -1.964516
C       -1.914235    2.075177    1.347516
C       -2.206763    2.253576    0.011219
H       -1.089140    2.600254    1.819896
H       -2.620005    1.605202    2.024626
H       -1.636318    2.948811   -0.598152
H       -3.160605    1.938835   -0.399610

23
Pd-C-s_016, G=-551.341518 a.u.
C       -2.978167   -0.960516    0.240665
H       -4.042560   -1.201311    0.381933
C       -2.010198   -2.078379   -0.175609
H       -2.387545   -3.103529   -0.303927
O       -2.541533    0.163235    0.402375
O       -0.833904   -1.811189   -0.360748
Pd      -0.152741    0.367785   -0.047061
C        1.793304    0.000164   -0.512346
C        2.334742   -0.948982    0.535402
H        2.351482    0.936023   -0.585778
H        1.671457   -0.450132   -1.505615
H        1.684037   -1.826053    0.639648
H        2.390257   -0.455693    1.512940
C        3.750386   -1.430223    0.129515
H        3.729727   -1.962226   -0.826967
H        4.445228   -0.588978    0.041898
H        4.136452   -2.113422    0.892407
C        0.008055    2.490132   -0.656378
C        0.325205    2.388226    0.688243
H       -1.000760    2.743539   -0.974314
H        0.781757    2.565337   -1.415476
H       -0.428052    2.565852    1.452916
H        1.358135    2.393569    1.025180

29
Pd-C-s_017, G=-704.941773 a.u.
C        2.894234    1.806884   -0.296492
C        1.825450    0.838168   -0.170039
C        2.191482   -0.630504    0.178242
C        3.595482   -0.968356    0.347130
C        4.524730    0.006408    0.206036
C        4.173111    1.393521   -0.115636
H        2.634160    2.832352   -0.536882
H        3.848092   -1.995995    0.586440
H        5.578020   -0.226349    0.332417
H        4.987374    2.106274   -0.210188
O        0.628691    1.117008   -0.328801
O        1.267983   -1.438498    0.296636
Pd      -0.876664   -0.520410   -0.084046
C       -2.460686    0.690913   -0.479290
C       -2.546968    1.728925    0.622930
H       -3.374645    0.102386   -0.590842
H       -2.157882    1.103745   -1.449845
H       -1.580275    2.229803    0.755275
H       -2.807368    1.256090    1.577597
C       -3.616141    2.791639    0.276219
H       -3.370104    3.312603   -0.654983
H       -4.605962    2.337223    0.163416
H       -3.673179    3.535105    1.077694
C       -1.992552   -2.328633   -0.698932
C       -2.200454   -2.121198    0.653554
H       -1.212272   -3.001702   -1.046467
H       -2.732574   -2.031694   -1.436805
H       -1.590904   -2.632352    1.395346
H       -3.115434   -1.663325    1.018930

31
Pd-C-s_018, G=-743.873614 a.u.
C        4.418136   -0.623112    0.289425
C        3.168829   -1.226317    0.301725
C        1.861891   -0.699940    0.115189
C        4.766248    0.716138    0.085139
C        1.553130    0.729387   -0.154242
C        3.890114    1.770059   -0.159871
C        2.500144    1.770045   -0.262541
H        5.251532   -1.301134    0.467056
H        5.825605    0.956822    0.121607
H        4.353562    2.746261   -0.293266
H        3.150334   -2.298233    0.485280
H        2.031219    2.730737   -0.462687
O        0.871427   -1.508383    0.182500
O        0.306938    1.045422   -0.302427
Pd      -1.050271   -0.526663   -0.123130
C       -2.644972    0.702571   -0.454568
C       -2.727401    1.779348    0.621684
H       -3.575592    0.125739   -0.524660
H       -2.420232    1.132433   -1.439414
H       -1.758534    2.285151    0.703236
H       -2.929496    1.321570    1.599832
C       -3.822483    2.818876    0.318624
H       -3.631375    3.324583   -0.635479
H       -4.811850    2.349273    0.254415
H       -3.864738    3.584846    1.102359
C       -2.202109   -2.308997   -0.617737
C       -2.327720   -2.066967    0.741387
H       -1.454488   -3.004817   -0.989265
H       -2.986252   -2.027814   -1.314699
H       -1.681881   -2.570987    1.455521
H       -3.215101   -1.590806    1.148291

31
Pd-C-s_019, G=-631.086213 a.u.
C        2.531908    1.323985    0.353102
H        3.540146    1.624826    0.615205
C        1.560888    2.217014    0.172196
H        1.728921    3.283438    0.266636
O        2.303603   -0.026110    0.204487
C       -0.518196    2.826478   -0.814110
H       -0.117082    2.967639   -1.821695
H       -1.541915    2.459047   -0.858261
H       -0.491318    3.766317   -0.255110
C        3.356613   -0.884756    0.687915
H        4.301492   -0.621154    0.203357
H        3.448083   -0.800573    1.775171
H        3.080648   -1.902419    0.411914
O        0.256372    1.829158   -0.106372
Pd      -0.004378   -0.425064   -0.155842
C       -2.026118   -0.378773   -0.394653
C       -2.648606    0.155982    0.882580
H       -2.401882   -1.368345   -0.665283
H       -2.126444    0.291561   -1.257769
H       -2.174459    1.098844    1.183513
H       -2.495794   -0.553489    1.704516
C       -4.164637    0.391451    0.691989
H       -4.359728    1.125061   -0.097822
H       -4.680058   -0.537583    0.427297
H       -4.602131    0.769010    1.621588
C        0.115157   -2.412947   -1.073156
C       -0.111031   -2.566564    0.287773
H        1.120736   -2.456148   -1.485077
H       -0.692789   -2.506935   -1.793082
H        0.710842   -2.746639    0.976757
H       -1.101551   -2.795135    0.670125

33
Pd-C-s_020, G=-782.299291 a.u.
C        2.446802    0.255751    0.183041
C        3.751417   -0.040982    0.460779
C        3.837852   -1.464390    0.585404
C        2.590699   -1.956425    0.381991
O        1.713600   -0.918569    0.129644
H        4.558959    0.668988    0.568762
H        4.725006   -2.041960    0.803060
H        2.162086   -2.945889    0.377830
C        1.739204    1.483780   -0.061598
C        2.126119    2.786427   -0.189616
O        0.356599    1.407932   -0.205836
C        0.942939    3.558756   -0.424284
H        3.139474    3.157086   -0.130328
C       -0.102403    2.698082   -0.431468
H        0.888577    4.627742   -0.574157
H       -1.165572    2.799665   -0.573773
Pd      -0.657243   -0.656436   -0.182742
C       -2.567240    0.026700   -0.342025
C       -2.949747    0.667967    0.978062
H       -3.240427   -0.781366   -0.636547
H       -2.458128    0.733637   -1.174769
H       -2.189589    1.391536    1.299774
H       -3.022784   -0.092135    1.764421
C       -4.309253    1.395715    0.848084
H       -4.268028    2.190896    0.095941
H       -5.105513    0.699922    0.564779
H       -4.578275    1.848404    1.807506
C       -1.185369   -2.568661   -1.124125
C       -1.398945   -2.671551    0.243876
H       -0.254482   -2.905075   -1.575109
H       -2.008283   -2.398430   -1.812544
H       -0.645654   -3.103185    0.899163
H       -2.398243   -2.595697    0.662946

35
Pd-C-s_021, G=-858.514893 a.u.
C        2.188574   -2.564918    0.394783
C        3.444556   -2.065950    0.449627
C        3.347213   -0.632401    0.261867
C        1.977836   -0.399210    0.105471
C        4.250314    0.456024    0.208939
C        1.509884    0.879864   -0.096544
C        2.384065    1.965589   -0.153925
C        3.773269    1.745493    0.002175
C        1.525487    3.112256   -0.381565
H        1.831255    4.144110   -0.487960
C        0.251949    2.666924   -0.443741
H        5.315093    0.285303    0.328761
H        1.779856   -3.559379    0.481619
H        4.344256   -2.644905    0.605913
H        4.464827    2.580401   -0.040115
H       -0.702343    3.143652   -0.599389
O        1.245689   -1.553612    0.180146
O        0.200399    1.271863   -0.267238
Pd      -1.173742   -0.601051   -0.168323
C       -2.894103    0.471114   -0.355087
C       -3.117370    1.235807    0.932645
H       -3.715715   -0.201322   -0.610429
H       -2.638798    1.096891   -1.219191
H       -2.223047    1.807140    1.210690
H       -3.331376    0.546007    1.756980
C       -4.306868    2.213468    0.767431
H       -4.117977    2.943791   -0.026428
H       -5.230514    1.677693    0.526501
H       -4.464198    2.759455    1.702796
C       -2.062406   -2.417656   -1.017820
C       -2.271322   -2.419395    0.354936
H       -1.214222   -2.938540   -1.456430
H       -2.849718   -2.128845   -1.708652
H       -1.597428   -2.950844    1.023147
H       -3.232985   -2.140340    0.776644

37
Pd-C-s_022, G=-784.696167 a.u.
C       -2.826150    1.900584    0.326568
C       -1.847051    0.965241    0.005472
C       -2.207028   -0.373719   -0.234413
C       -3.542376   -0.757947   -0.153530
C       -4.523429    0.187017    0.163709
C       -4.166937    1.508545    0.403574
H       -2.563755    2.933355    0.518985
H       -3.829481   -1.786879   -0.333920
H       -5.561332   -0.123383    0.223309
H       -4.921592    2.246632    0.654135
O       -0.489309    1.283706   -0.098570
O       -1.173492   -1.249802   -0.538884
C       -1.521077   -2.534294   -1.083934
H       -0.585890   -2.986226   -1.413577
H       -1.992473   -3.165366   -0.324142
H       -2.188924   -2.409769   -1.940891
C       -0.140539    2.681886   -0.081158
H        0.921542    2.735785   -0.311281
H       -0.709774    3.213125   -0.848337
H       -0.331276    3.113338    0.905812
Pd       0.929068   -0.479097    0.136211
C        2.613303    0.588679    0.546077
C        3.221463    1.063042   -0.762669
H        3.310994   -0.001921    1.144541
H        2.202625    1.395692    1.165718
H        2.461067    1.523256   -1.408779
H        3.632483    0.213811   -1.320544
C        4.344779    2.092520   -0.502712
H        3.963752    2.979100    0.015865
H        5.143402    1.659549    0.108470
H        4.781738    2.415977   -1.452726
C        1.627549   -2.155769    1.361668
C        2.143593   -2.297792    0.080051
H        0.713266   -2.665058    1.657270
H        2.231073   -1.760940    2.173741
H        1.659368   -2.942296   -0.649520
H        3.171847   -2.028483   -0.142400

33
Pd-C-s_023, G=-1239.529478 a.u.
C        3.188484    2.319874    0.098047
C        1.913991    1.611647   -0.015540
C        2.680325    0.326336    0.193113
C        3.888803    1.149751    0.291311
H        4.935292    0.918638    0.452248
H        3.465900    3.365846    0.046511
P        1.951653   -1.182148    0.205506
P        0.258505    1.644665   -0.247783
C        3.238179   -2.490201    0.480858
H        2.997018   -3.060545    1.383507
H        3.250257   -3.181565   -0.367784
H        4.230945   -2.046926    0.593765
C       -0.401651    3.348208   -0.495876
H       -0.844630    3.434612   -1.492870
H       -1.173680    3.562933    0.248993
H        0.404162    4.080200   -0.396962
Pd      -0.606658   -0.570751   -0.190014
C       -2.546532    0.179733   -0.394803
C       -3.091371    0.673984    0.937129
H       -3.125548   -0.658155   -0.791593
H       -2.503495    0.962019   -1.157554
H       -2.494649    1.514625    1.311795
H       -3.022935   -0.113368    1.698096
C       -4.563814    1.114586    0.799356
H       -4.670962    1.925541    0.070441
H       -5.198975    0.283267    0.474470
H       -4.943551    1.472300    1.762244
C       -1.273521   -2.625584   -1.036243
C       -1.509321   -2.647080    0.312555
H       -0.352901   -3.021317   -1.455580
H       -2.059024   -2.389690   -1.747880
H       -0.787360   -3.068490    1.006207
H       -2.493383   -2.430643    0.717320

39
Pd-C-s_024, G=-1243.204378 a.u.
C        1.520047    2.346037    0.223676
H        1.710100    3.418140    0.294202
C        2.509594    1.462462    0.406042
H        3.520679    1.808423    0.626158
P       -0.188662    1.809874   -0.161981
P        2.203835   -0.342657    0.291843
C        2.840946   -0.981523    1.906622
H        2.820238   -2.076347    1.897910
H        3.869883   -0.654435    2.089940
H        2.202529   -0.630932    2.722472
C        3.487749   -0.911657   -0.912086
H        4.489688   -0.586841   -0.612234
H        3.479885   -2.005574   -0.963498
H        3.267247   -0.516242   -1.907778
C       -1.231376    2.722867    1.049541
H       -1.032419    3.798298    0.991516
H       -2.288156    2.548041    0.828613
H       -1.023247    2.372913    2.064084
C       -0.560258    2.624508   -1.772683
H       -1.600292    2.428758   -2.049828
H       -0.408996    3.707066   -1.704203
H        0.089701    2.217574   -2.551706
Pd      -0.229502   -0.517891   -0.192197
C       -2.324375   -0.419008   -0.454280
C       -3.056099   -0.546305    0.881136
H       -2.552230   -1.258157   -1.120443
H       -2.618831    0.495271   -0.979497
H       -2.787859    0.283598    1.547127
H       -2.750992   -1.461008    1.405419
C       -4.585977   -0.567128    0.696664
H       -4.940681    0.352338    0.216651
H       -4.898001   -1.411409    0.071636
H       -5.091747   -0.659181    1.664098
C       -0.154346   -2.657975   -1.262753
C       -0.435437   -2.894358    0.047732
H        0.862629   -2.696550   -1.642434
H       -0.940441   -2.575593   -2.006934
H        0.345702   -3.138776    0.762074
H       -1.457706   -3.012155    0.392129

45
Pd-C-s_025, G=-1396.813996 a.u.
C        3.712832    0.528159   -0.377184
C        2.352184    0.247857   -0.178400
C        1.946676   -1.086679    0.025252
C        2.907963   -2.109967    0.027660
C        4.255823   -1.817045   -0.171228
C        4.659077   -0.495114   -0.374653
H        4.042947    1.551007   -0.537069
H        2.611352   -3.143183    0.185941
H        4.989405   -2.617508   -0.167510
H        5.708170   -0.262663   -0.530769
C        0.115471   -2.296202    1.953632
H       -0.907313   -2.617220    2.171043
H        0.776108   -3.168863    1.980394
H        0.429170   -1.586820    2.724035
C        1.718555    2.824763    1.038476
H        1.070852    3.707866    1.029019
H        1.705501    2.395046    2.044294
H        2.738798    3.143967    0.803066
C        1.322841    2.439804   -1.803673
H        0.669706    3.317373   -1.852943
H        2.357788    2.768450   -1.942797
H        1.052851    1.762259   -2.618704
C       -0.221388   -2.832060   -0.883673
H        0.454368   -3.681804   -0.745286
H       -1.248589   -3.170951   -0.723227
H       -0.128820   -2.466066   -1.909682
P        0.168053   -1.479096    0.302290
P        1.085242    1.586589   -0.180315
Pd      -1.084702    0.473254    0.184893
C       -2.836395   -0.701165    0.347699
C       -3.445775   -0.978919   -1.026780
H       -3.512036   -0.105892    0.972025
H       -2.646191   -1.635187    0.886371
H       -2.741171   -1.540602   -1.653386
H       -3.638824   -0.040699   -1.562855
C       -4.764178   -1.769793   -0.923347
H       -4.608337   -2.739038   -0.435333
H       -5.511024   -1.219523   -0.339892
H       -5.184499   -1.956904   -1.917714
C       -2.214087    2.348698    1.156550
C       -2.479244    2.393569   -0.177341
H       -1.397430    2.915755    1.593939
H       -2.894230    1.872207    1.855552
H       -1.890073    3.005614   -0.854371
H       -3.383747    1.955872   -0.586785

23
Pd-C-s_026, G=-1197.284124 a.u.
C        2.206637   -1.939513    0.166027
C        3.019232   -0.794560   -0.194920
S        0.577415   -1.916881    0.415878
S        2.439128    0.706727   -0.533040
H        2.721421   -2.891334    0.301069
H        4.096223   -0.959007   -0.241843
Pd      -0.062924    0.380313    0.030949
C       -2.015673   -0.125403    0.536107
C       -2.627207   -0.813514   -0.671821
H       -2.528288    0.801467    0.802096
H       -1.941758   -0.766456    1.419760
H       -2.071737   -1.723084   -0.934279
H       -2.600548   -0.155815   -1.549733
C       -4.098084   -1.200467   -0.380010
H       -4.165037   -1.888066    0.469139
H       -4.702927   -0.315991   -0.155482
H       -4.528773   -1.695407   -1.256314
C       -0.365504    2.482998    0.965957
C       -0.695033    2.555197   -0.363762
H        0.629248    2.747615    1.315450
H       -1.120292    2.344314    1.734116
H        0.024085    2.895641   -1.104643
H       -1.728017    2.485777   -0.693884

29
Pd-C-s_027, G=-1350.884493 a.u.
C       -2.338298   -0.507351   -0.164664
C       -1.999485    0.923135    0.067037
C       -3.069401    1.867594    0.186191
C       -4.369675    1.448987    0.145182
C       -4.700735    0.058256   -0.022326
C       -3.724120   -0.885091   -0.160332
H       -2.822140    2.913846    0.331371
H       -5.172953    2.171632    0.251615
H       -5.745726   -0.235062   -0.043988
H       -3.969027   -1.932689   -0.298143
S       -1.169343   -1.667163   -0.477061
S       -0.416556    1.470091    0.240381
Pd       0.984095   -0.452603    0.021498
C        2.609455    0.729806    0.572852
C        3.017708    1.526999   -0.655573
H        3.394835    0.054635    0.920222
H        2.271389    1.352860    1.405848
H        2.195348    2.164998   -1.003596
H        3.277268    0.857710   -1.485703
C        4.237984    2.424416   -0.336037
H        4.006180    3.135616    0.463404
H        5.099104    1.824903   -0.023052
H        4.523154    2.992396   -1.227647
C        1.991410   -2.297880    1.012658
C        2.366663   -2.266579   -0.305451
H        1.145701   -2.895211    1.343405
H        2.620875   -1.885426    1.795139
H        1.838918   -2.849556   -1.055978
H        3.314058   -1.831501   -0.612121

31
Pd-C-s_028, G=-1389.821990 a.u.
C        4.692153   -0.595814    0.337948
C        3.421650   -1.160961    0.327236
C        2.127514   -0.617639    0.127605
C        5.070892    0.734038    0.144956
C        1.852748    0.792971   -0.133567
C        4.216606    1.802267   -0.106919
C        2.825928    1.810038   -0.224064
H        5.501736   -1.298589    0.524213
H        6.134263    0.954670    0.196500
H        4.689498    2.774193   -0.231705
H        3.407065   -2.233092    0.506870
H        2.402184    2.791433   -0.425170
S        0.844424   -1.767581    0.214712
S        0.227502    1.367544   -0.369922
Pd      -1.204866   -0.474339   -0.158865
C       -2.827093    0.810048   -0.472995
C       -3.174169    1.640393    0.760183
H       -3.678568    0.190333   -0.782241
H       -2.550375    1.449094   -1.319668
H       -2.305922    2.239134    1.062125
H       -3.400212    0.981692    1.610552
C       -4.373886    2.575436    0.520881
H       -4.168148    3.277426   -0.296282
H       -5.273010    2.007287    0.251286
H       -4.604556    3.162717    1.418460
C       -2.447153   -2.278159   -0.698161
C       -2.628842   -2.030609    0.643527
H       -1.722110   -3.010562   -1.040835
H       -3.155632   -1.921954   -1.439541
H       -2.052839   -2.562687    1.395102
H       -3.488443   -1.472966    1.001719

31
Pd-C-s_029, G=-1277.068538 a.u.
C        1.937707    2.120825   -0.184935
C        2.791997    1.133517    0.098410
S        0.254734    1.883469   -0.719143
S        2.401345   -0.596730   -0.004260
C       -0.624331    3.053273    0.391843
H       -0.244301    4.059427    0.199546
H       -1.680777    3.015232    0.119527
H       -0.488588    2.782209    1.439415
C        2.945566   -1.171309    1.655300
H        2.345176   -0.717343    2.444847
H        2.828350   -2.257374    1.666003
H        4.002925   -0.930021    1.787132
H        2.270401    3.156540   -0.189514
H        3.827398    1.363685    0.340278
Pd      -0.194901   -0.488358   -0.259448
C       -2.242236   -0.192458   -0.428300
C       -2.830917    0.089476    0.945186
H       -2.662461   -1.092285   -0.884427
H       -2.361995    0.639561   -1.129250
H       -2.321662    0.935245    1.424391
H       -2.690823   -0.772903    1.608111
C       -4.339437    0.406173    0.844025
H       -4.521085    1.290367    0.223058
H       -4.891094   -0.432294    0.405958
H       -4.752082    0.599762    1.839596
C       -0.397056   -2.571583   -1.157544
C       -0.599396   -2.672156    0.199589
H        0.580599   -2.749568   -1.597999
H       -1.228252   -2.513554   -1.853584
H        0.206187   -2.963355    0.868040
H       -1.601122   -2.711258    0.616480

37
Pd-C-s_030, G=-1430.681059 a.u.
C        1.937227   -0.993267   -0.050757
C        2.297812    0.323565   -0.389735
C        3.599087    0.583950   -0.837932
C        4.537166   -0.444762   -0.925868
C        4.175730   -1.750172   -0.591271
C        2.875903   -2.026061   -0.167159
H        3.871224    1.594053   -1.128833
H        5.541877   -0.226961   -1.274360
H        4.895927   -2.557825   -0.676242
H        2.584648   -3.045944    0.066073
S        0.279514   -1.460842    0.487570
S        1.138935    1.700825   -0.335381
C        0.479083   -1.509500    2.318208
H        0.804230   -0.543378    2.705589
H       -0.495225   -1.774002    2.735562
H        1.205256   -2.286225    2.566700
C        1.624631    2.531767    1.233116
H        2.669727    2.840690    1.167697
H        0.994961    3.420016    1.327620
H        1.474791    1.876724    2.092979
Pd      -1.105486    0.484509    0.040058
C       -2.796346   -0.700050    0.291100
C       -3.040070   -1.601899   -0.910181
H       -3.632102   -0.018271    0.473091
H       -2.605274   -1.266795    1.209847
H       -2.177192   -2.256368   -1.080685
H       -3.164567   -1.003394   -1.821541
C       -4.299325   -2.469468   -0.704097
H       -4.198344   -3.113227    0.176691
H       -5.192803   -1.849806   -0.569687
H       -4.462527   -3.112592   -1.575324
C       -2.345134    2.387097    0.273017
C       -2.412609    2.010816   -1.045521
H       -1.627765    3.131424    0.607751
H       -3.131983    2.133704    0.977294
H       -1.741142    2.435096   -1.787413
H       -3.255474    1.443841   -1.428000

23
Pd-C-t_031, G=-960.923848 a.u.
C       -2.940396   -1.290213    0.036012
H       -3.982918   -1.564915    0.131572
C       -2.023580   -2.141577   -0.397957
H       -2.204995   -3.166265   -0.696501
F       -0.706612   -1.793410   -0.517239
Cl      -2.581925    0.353224    0.506182
Pd       0.146106    0.454160   -0.056714
C        2.086101   -0.049313   -0.410376
C        2.387252   -1.112254    0.620148
H        2.737994    0.824494   -0.358190
H        2.010069   -0.415940   -1.441887
H        1.605241   -1.883713    0.629557
H        2.443242   -0.675052    1.623455
C        3.739244   -1.799762    0.287598
H        3.707650   -2.283937   -0.693291
H        4.560213   -1.076506    0.292654
H        3.949779   -2.563593    1.042216
C        0.453530    2.484064   -0.851609
C        0.687579    2.498747    0.518880
H       -0.515300    2.766231   -1.257424
H        1.275696    2.452742   -1.561394
H       -0.092342    2.799100    1.215378
H        1.698673    2.493724    0.916562

23
Pd-C-t_032, G=-899.155843 a.u.
C       -2.666119   -1.401853    0.134879
H       -3.670241   -1.800420    0.270867
C       -1.737614   -2.285340   -0.223569
H       -1.817902   -3.347576   -0.403540
F       -0.409099   -1.864340   -0.423568
S       -2.455759    0.317532    0.418249
Pd      -0.037316    0.368290   -0.094084
C        1.982595    0.116879   -0.479330
C        2.557623   -0.812981    0.581848
H        2.521743    1.069932   -0.525988
H        1.983865   -0.339736   -1.479394
H        1.937002   -1.715148    0.665564
H        2.531750   -0.322785    1.564645
C        4.006986   -1.236865    0.270876
H        4.064581   -1.766228   -0.687389
H        4.668942   -0.364827    0.211731
H        4.395338   -1.903969    1.049638
C        0.079634    2.428982   -0.745443
C        0.316241    2.371203    0.627873
H       -0.909570    2.661581   -1.128148
H        0.902210    2.516984   -1.449176
H       -0.481714    2.568793    1.337269
H        1.328506    2.420458    1.019101

27
Pd-C-t_033, G=-938.812165 a.u.
C        2.407678    1.753575    0.180205
H        3.374865    2.229120    0.316371
C        1.393347    2.493039   -0.250006
H        1.410886    3.548732   -0.491183
F        0.140461    1.965729   -0.440912
S        2.269272    0.047886    0.664423
C        3.470221   -0.740562   -0.484928
H        3.503381   -1.800187   -0.219865
H        3.160671   -0.616542   -1.523609
H        4.458791   -0.305320   -0.323239
Pd      -0.241694   -0.389648   -0.042905
C       -2.223152   -0.203687   -0.513183
C       -2.792536    0.743203    0.522375
H       -2.734579   -1.167634   -0.554871
H       -2.139502    0.224760   -1.521006
H       -2.156232    1.631663    0.632390
H       -2.849710    0.253179    1.501444
C       -4.209762    1.210907    0.104336
H       -4.185589    1.742508   -0.852286
H       -4.893019    0.361107    0.009945
H       -4.610398    1.889531    0.863788
C       -0.285091   -2.504139   -0.669885
C       -0.594537   -2.435271    0.682458
H        0.727350   -2.718285   -1.002123
H       -1.063327   -2.616734   -1.419311
H        0.168112   -2.592817    1.440990
H       -1.623296   -2.499387    1.025398

27
Pd-C-t_034, G=-570.764333 a.u.
C       -2.503132   -1.502670    0.088310
H       -3.495421   -1.948490    0.202198
C       -1.354814   -2.390379   -0.260025
H       -1.544215   -3.465671   -0.385733
N       -2.270942   -0.254674    0.241035
O       -0.218113   -1.951141   -0.407037
C       -3.364440    0.640615    0.586984
H       -3.119595    1.134881    1.533700
H       -3.433855    1.417943   -0.181884
H       -4.327476    0.126415    0.678066
Pd       0.003150    0.271839   -0.120518
C        2.011170    0.176885   -0.470595
C        2.645277   -0.592667    0.672920
H        2.436886    1.174405   -0.604054
H        2.022062   -0.365692   -1.424258
H        2.129636   -1.548378    0.827937
H        2.572084   -0.023340    1.607720
C        4.135206   -0.877442    0.369869
H        4.246362   -1.479415   -0.537960
H        4.697828    0.052361    0.236047
H        4.583957   -1.429624    1.201763
C       -0.040677    2.384089   -0.803631
C        0.204788    2.365181    0.557711
H       -1.046116    2.526592   -1.191566
H        0.764615    2.506911   -1.521925
H       -0.601311    2.502642    1.274181
H        1.210910    2.484059    0.949378

31
Pd-C-t_035, G=-876.780614 a.u.
C        2.346184    1.576105    0.453084
H        3.163778    2.135591    0.901560
C        1.193114    2.335572   -0.000201
H        1.300604    3.422745   -0.058207
N        0.072772    1.798035   -0.356256
C        3.930434   -0.746463    0.931575
H        3.669838   -1.384254    1.784383
H        4.459449   -1.366127    0.200335
H        4.587950    0.057501    1.272733
C       -0.966629    2.674307   -0.893017
H       -1.189451    2.378382   -1.923514
H       -1.881609    2.570631   -0.303325
H       -0.654098    3.723999   -0.883815
P        2.384358   -0.080224    0.173203
Pd      -0.132534   -0.394250   -0.287725
C       -2.200100   -0.276829   -0.272432
C       -2.689895    0.115736    1.112097
H       -2.590963   -1.247087   -0.589654
H       -2.422084    0.464837   -1.044823
H       -2.231066    1.057966    1.436167
H       -2.397488   -0.642270    1.849203
C       -4.226723    0.267314    1.129111
H       -4.558827    1.045193    0.432709
H       -4.721364   -0.669187    0.850036
H       -4.566958    0.543266    2.132607
C       -0.227572   -2.474631   -1.160901
C       -0.328518   -2.594947    0.205859
H        0.728682   -2.576731   -1.666789
H       -1.107550   -2.489017   -1.797254
H        0.543119   -2.813921    0.816029
H       -1.291955   -2.715873    0.691667

27
Pd-C-t_036, G=-893.735488 a.u.
C        1.871712    2.208755   -0.080811
H        2.345861    3.188682   -0.133893
C        2.727765    1.069590    0.251284
H        3.788152    1.269477    0.430018
N        2.241157   -0.117142    0.331369
C        3.129730   -1.214458    0.681212
H        2.768001   -1.672160    1.609336
H        3.078778   -1.976581   -0.104224
H        4.170000   -0.897378    0.813464
S        0.261950    2.098889   -0.376561
Pd      -0.033826   -0.299263   -0.116995
C       -2.055472   -0.107881   -0.477422
C       -2.737183    0.474886    0.751730
H       -2.446064   -1.095597   -0.735454
H       -2.123523    0.540756   -1.357675
H       -2.324434    1.461206    0.999140
H       -2.568762   -0.166553    1.626211
C       -4.257602    0.615156    0.516162
H       -4.468019    1.279159   -0.328880
H       -4.718465   -0.356661    0.309422
H       -4.737056    1.035329    1.406217
C       -0.068831   -2.416428   -1.000990
C       -0.323911   -2.516458    0.343870
H        0.935052   -2.542808   -1.397761
H       -0.870006   -2.404470   -1.733730
H        0.468762   -2.741028    1.052466
H       -1.338850   -2.596483    0.722312

27
Pd-C-t_037, G=-955.926410 a.u.
C        2.051334   -2.183349   -0.064352
H        2.453610   -3.178689   -0.152490
C        2.656530   -0.995831   -0.316538
H        3.727186   -1.071154   -0.540238
N        2.092095    0.227286   -0.337981
C        2.993578    1.355837   -0.450514
H        2.544226    2.162291   -1.045178
H        3.270468    1.789376    0.527156
H        3.932997    1.078745   -0.952917
Cl       0.302602   -2.157601    0.317040
Pd      -0.008791    0.308667    0.131511
C       -2.044242    0.147592    0.513089
C       -2.804567   -0.384574   -0.699516
H       -2.450352    1.113450    0.837911
H       -2.104588   -0.543966    1.364029
H       -2.372245   -1.339018   -1.026235
H       -2.693880    0.306154   -1.547139
C       -4.304231   -0.585694   -0.411366
H       -4.455553   -1.302342    0.404718
H       -4.780823    0.357712   -0.118057
H       -4.828701   -0.967184   -1.295782
C       -0.004518    2.361748    0.862524
C       -0.356661    2.363482   -0.483042
H        1.020076    2.545433    1.170529
H       -0.760261    2.446544    1.637611
H        0.384625    2.555993   -1.252805
H       -1.394633    2.460928   -0.786155

27
Pd-C-t_038, G=-595.552626 a.u.
C        1.468531   -2.413416    0.342892
H        1.560664   -3.479059    0.471654
C        2.344240   -1.497732   -0.119564
H        3.372633   -1.849029   -0.253120
N        2.040246   -0.215179   -0.449597
C        3.156414    0.677935   -0.671093
H        2.882354    1.472685   -1.376798
H        3.516105    1.170714    0.252096
H        4.020268    0.150313   -1.105939
F        0.128324   -1.978526    0.525670
Pd       0.029623    0.259414    0.073549
C       -2.005927    0.321210    0.419001
C       -2.693809   -0.498183   -0.668693
H       -2.403460    1.342363    0.467775
H       -2.115974   -0.142001    1.410189
H       -2.221736   -1.487398   -0.744401
H       -2.560383   -0.012700   -1.645518
C       -4.200774   -0.688483   -0.406482
H       -4.370792   -1.207524    0.544221
H       -4.717050    0.277762   -0.356498
H       -4.668056   -1.280392   -1.202770
C        0.255250    2.196732    1.006967
C        0.048810    2.354310   -0.366023
H        1.259620    2.201139    1.421070
H       -0.555211    2.349477    1.713540
H        0.889036    2.507879   -1.036771
H       -0.923720    2.651499   -0.747878

35
Pd-C-t_039, G=-630.235522 a.u.
C        1.232797    2.238314    0.093602
H        1.351476    3.326084    0.115309
C        2.334994    1.481637    0.305613
H        3.311771    1.905808    0.528638
N       -0.020487    1.759660   -0.127065
N        2.233553    0.030373    0.268383
C       -1.040337    2.708313   -0.521309
H       -1.996587    2.500057   -0.027959
H       -0.748748    3.730584   -0.238091
H       -1.226645    2.711851   -1.608588
C        2.610927   -0.539519    1.579137
H        2.557172   -1.633959    1.550943
H        3.639544   -0.254406    1.852046
H        1.927721   -0.162476    2.342968
C        3.118069   -0.510553   -0.784318
H        4.164897   -0.215054   -0.609814
H        3.072752   -1.605717   -0.798531
H        2.800474   -0.120692   -1.753620
Pd      -0.060498   -0.285379   -0.183410
C       -2.096727   -0.297952   -0.503164
C       -2.885704   -0.081569    0.787438
H       -2.369998   -1.255692   -0.964337
H       -2.292459    0.494497   -1.232257
H       -2.550063    0.836506    1.284834
H       -2.684666   -0.898548    1.493851
C       -4.402888    0.000648    0.539815
H       -4.648875    0.837675   -0.125082
H       -4.778760   -0.916639    0.069613
H       -4.951576    0.145345    1.478655
C        0.114768   -2.346109   -0.977010
C       -0.180535   -2.438660    0.370102
H        1.135223   -2.439509   -1.335812
H       -0.657926   -2.452730   -1.732078
H        0.600044   -2.605456    1.106633
H       -1.195498   -2.617601    0.710876

31
Pd-C-t_040, G=-610.806648 a.u.
C        1.686424    2.204048   -0.136080
H        1.938376    3.246965   -0.273853
C        2.515539    1.203895    0.238218
H        3.571561    1.456852    0.372004
N        2.111227   -0.072830    0.482586
C        3.157748   -1.064313    0.599455
H        2.806284   -1.932536    1.170929
H        3.526532   -1.441737   -0.374015
H        4.033967   -0.665475    1.135499
O        0.342522    1.859866   -0.431817
C       -0.599135    2.882024   -0.098935
H       -0.351138    3.796108   -0.652773
H       -1.585431    2.532150   -0.405035
H       -0.585946    3.092071    0.977276
Pd       0.089115   -0.339478   -0.116694
C       -1.950942   -0.321218   -0.524609
C       -2.782141   -0.037306    0.726335
H       -2.272808   -1.260498   -0.993508
H       -2.066158    0.474520   -1.275441
H       -2.417275    0.869672    1.229651
H       -2.654369   -0.852587    1.451993
C       -4.283811    0.133397    0.429410
H       -4.457431    0.969709   -0.259137
H       -4.696777   -0.768836   -0.038077
H       -4.853623    0.328635    1.346478
C        0.309178   -2.313665   -1.000599
C       -0.064710   -2.438334    0.336296
H        1.352457   -2.377821   -1.295350
H       -0.421297   -2.417478   -1.797259
H        0.678631   -2.628419    1.104774
H       -1.092534   -2.665577    0.603232

35
Pd-C-t_041, G=-916.883630 a.u.
C       -2.758545    0.597400   -0.460588
H       -3.826569    0.602383   -0.716269
C       -2.137625    1.826214   -0.288942
H       -2.692927    2.753625   -0.385000
N       -2.171916   -0.593222   -0.341612
C       -2.956663   -1.772745   -0.633119
H       -2.909063   -2.508013    0.184539
H       -4.019778   -1.528986   -0.782076
H       -2.613543   -2.285707   -1.546949
C       -0.076709    2.633233    1.690774
H        0.993776    2.611784    1.921478
H       -0.407336    3.677271    1.637543
H       -0.622257    2.130594    2.493657
C        0.540465    2.798166   -1.102597
H        0.169517    3.829861   -1.092785
H        1.604415    2.803627   -0.843802
H        0.420947    2.391342   -2.110208
P       -0.423948    1.764151    0.092154
Pd      -0.036757   -0.529167    0.133877
C        2.003680   -0.258802    0.501485
C        2.839603   -0.234747   -0.782114
H        2.319255   -1.096272    1.140120
H        2.180073    0.655973    1.080863
H        2.518380    0.594199   -1.426352
H        2.666771   -1.148707   -1.367712
C        4.348951   -0.100551   -0.511959
H        4.570706    0.825445    0.033268
H        4.716928   -0.936185    0.096449
H        4.925073   -0.086228   -1.445811
C       -0.017010   -2.651427    1.119519
C        0.319791   -2.834048   -0.188200
H       -1.045902   -2.730191    1.456703
H        0.740338   -2.569100    1.892864
H       -0.429035   -3.070665   -0.937622
H        1.358032   -2.900256   -0.497840

31
Pd-C-t_042, G=-933.815417 a.u.
C        2.173437    1.908787   -0.227914
H        2.746895    2.803306   -0.435364
C        2.746676    0.726321    0.175392
H        3.827986    0.747118    0.361843
N        2.113679   -0.438762    0.350288
C        2.881555   -1.564158    0.836820
H        2.569041   -1.877585    1.846242
H        2.779670   -2.444072    0.182230
H        3.955783   -1.331468    0.891063
S        0.462919    1.925309   -0.630510
C       -0.320218    2.871946    0.753975
H        0.050871    3.899059    0.711107
H       -1.402954    2.871839    0.601899
H       -0.066034    2.422760    1.715396
Pd       0.014652   -0.415185   -0.166735
C       -2.016109   -0.185600   -0.588024
C       -2.844659    0.043394    0.677003
H       -2.366790   -1.081141   -1.117399
H       -2.116105    0.659175   -1.279830
H       -2.453821    0.901212    1.240486
H       -2.758492   -0.819733    1.351496
C       -4.334738    0.287949    0.374530
H       -4.467716    1.172404   -0.260361
H       -4.774793   -0.566588   -0.153922
H       -4.908618    0.445502    1.296209
C       -0.029200   -2.528019   -0.895065
C       -0.368047   -2.536202    0.440680
H        0.995390   -2.688475   -1.216857
H       -0.787767   -2.573519   -1.670019
H        0.375717   -2.729413    1.207158
H       -1.406888   -2.591970    0.750204

31
Pd-C-t_043, G=-995.600565 a.u.
C        1.904246    2.203283   -0.334233
H        2.320610    3.176850   -0.559296
C        2.623487    1.147963    0.027203
H        3.705385    1.281279    0.096464
N        2.115017   -0.156906    0.373784
C        2.234281   -0.330375    1.853276
H        1.879487   -1.327120    2.125800
H        3.277078   -0.226022    2.182795
H        1.623559    0.420078    2.359451
C        2.936214   -1.184930   -0.319221
H        2.578276   -2.178997   -0.040514
H        2.848341   -1.055612   -1.400207
H        3.994988   -1.107635   -0.034895
Cl       0.150606    2.174779   -0.486450
Pd      -0.220805   -0.347675   -0.163512
C       -2.249042   -0.154599   -0.452885
C       -2.842637    0.467651    0.798958
H       -2.695957   -1.123106   -0.688826
H       -2.297721    0.491719   -1.337277
H       -2.338538    1.409565    1.049120
H       -2.715343   -0.203236    1.657893
C       -4.350624    0.749045    0.600205
H       -4.518352    1.445781   -0.227647
H       -4.901188   -0.173424    0.388458
H       -4.768131    1.193519    1.509284
C       -0.321786   -2.351066   -1.112144
C       -0.516200   -2.492813    0.252453
H        0.657448   -2.499917   -1.558544
H       -1.158204   -2.339210   -1.804293
H        0.304381   -2.777477    0.906119
H       -1.512158   -2.611835    0.669162

31
Pd-C-t_044, G=-635.235923 a.u.
C        1.350433    2.382373   -0.543067
H        1.457493    3.416620   -0.842380
C        2.304448    1.571556   -0.110364
H        3.318195    1.967431   -0.035914
N        2.093751    0.197846    0.285583
C        2.383377    0.066488    1.742306
H        2.243686   -0.974827    2.043030
H        3.417030    0.361811    1.970217
H        1.699094    0.700180    2.310500
C        3.015232   -0.674308   -0.490934
H        2.873433   -1.712584   -0.179315
H        2.796408   -0.580632   -1.556761
H        4.065040   -0.400239   -0.315787
F        0.048153    1.956583   -0.658351
Pd      -0.194577   -0.335877   -0.119076
C       -2.215309   -0.273421   -0.397363
C       -2.724365    0.671481    0.673850
H       -2.678731   -1.261877   -0.358161
H       -2.278690    0.130988   -1.416108
H       -2.132607    1.597249    0.690643
H       -2.642666    0.208183    1.664643
C       -4.203608    1.048086    0.411303
H       -4.317967    1.551365   -0.554133
H       -4.842271    0.159147    0.414299
H       -4.556985    1.725663    1.194813
C       -0.187102   -2.394366   -0.899182
C       -0.316201   -2.432194    0.484161
H        0.782052   -2.517584   -1.375195
H       -1.050410   -2.511351   -1.547565
H        0.549741   -2.601238    1.119536
H       -1.282357   -2.596309    0.952934

31
Pd-C-t_045, G=-610.847213 a.u.
C        1.021816    2.332563   -0.189347
H        1.059549    3.425273   -0.272353
C        2.165092    1.666022    0.077843
H        3.122227    2.167957    0.212661
O       -0.173031    1.805918   -0.369467
N        2.154742    0.212244    0.190044
C        2.607661   -0.204211    1.532650
H        1.936939    0.217684    2.284095
H        2.601111   -1.297582    1.612093
H        3.631536    0.149091    1.734975
C        3.024896   -0.387590   -0.842164
H        2.655819   -0.105243   -1.830330
H        4.064013   -0.036275   -0.739108
H        3.023136   -1.480131   -0.751885
Pd      -0.122733   -0.233954   -0.167501
C       -2.142360   -0.190768   -0.522948
C       -2.882659    0.510846    0.609177
H       -2.519433   -1.207616   -0.690672
H       -2.205168    0.377161   -1.458050
H       -2.421327    1.488932    0.782388
H       -2.781628   -0.061407    1.542394
C       -4.378937    0.695312    0.296006
H       -4.518419    1.298528   -0.609056
H       -4.876454   -0.269231    0.133837
H       -4.893659    1.203485    1.120609
C       -0.007829   -2.378942   -0.646052
C       -0.295224   -2.249590    0.700982
H        1.008082   -2.557375   -0.987147
H       -0.789996   -2.578713   -1.372233
H        0.487569   -2.323054    1.450959
H       -1.311870   -2.344521    1.070408

35
Pd-C-t_046, G=-650.500587 a.u.
C        1.308892    2.306333    0.003799
H        1.442629    3.382910   -0.037516
C        2.313447    1.472416    0.259846
H        3.306109    1.881133    0.446545
O        0.015528    1.867926   -0.189745
N        2.165227    0.035099    0.338935
C        2.473681   -0.405179    1.728093
H        1.764500    0.051023    2.421999
H        2.392662   -1.493264    1.791456
H        3.493360   -0.114757    2.017147
C       -0.874225    2.834480   -0.798503
H       -0.843178    3.765366   -0.225623
H       -0.580551    3.010193   -1.837156
H       -1.875581    2.411412   -0.753180
C        3.111812   -0.605224   -0.611087
H        3.027649   -1.692378   -0.529619
H        2.872039   -0.295350   -1.630441
H        4.149860   -0.322080   -0.387037
Pd      -0.099938   -0.399326   -0.158221
C       -2.132023   -0.441662   -0.420690
C       -2.778247    0.038255    0.870159
H       -2.480248   -1.436741   -0.709304
H       -2.276214    0.240186   -1.268655
H       -2.340977    0.991418    1.196998
H       -2.593160   -0.683832    1.675104
C       -4.302707    0.219761    0.698174
H       -4.532040    0.964093   -0.072528
H       -4.782382   -0.721853    0.411154
H       -4.751123    0.555833    1.638656
C        0.035273   -2.344993   -1.180131
C       -0.139391   -2.564044    0.178796
H        1.024617   -2.363557   -1.628480
H       -0.797307   -2.411839   -1.873851
H        0.709844   -2.777008    0.822395
H       -1.113259   -2.821859    0.584765

39
Pd-C-t_047, G=-956.550285 a.u.
C        1.283825    2.316796    0.170998
H        1.378113    3.403513    0.226218
C        2.326383    1.523574    0.414435
H        3.279304    1.984568    0.671291
N       -0.052693    1.870779   -0.212076
P        2.170874   -0.284517    0.313745
C       -1.026326    2.556218    0.687395
H       -0.905819    3.646120    0.623617
H       -2.041904    2.298935    0.387671
H       -0.857128    2.236989    1.717421
C       -0.282858    2.325530   -1.620514
H       -1.297909    2.065454   -1.923719
H       -0.156497    3.413990   -1.698744
H        0.431537    1.832066   -2.281337
C        2.805772   -0.876093    1.946615
H        2.847846   -1.970387    1.947661
H        3.809894   -0.488977    2.149594
H        2.130873   -0.556009    2.745485
C        3.512945   -0.781941   -0.857520
H        4.487402   -0.401385   -0.533586
H        3.567277   -1.874632   -0.908245
H        3.296123   -0.398982   -1.858865
Pd      -0.267092   -0.415784   -0.200660
C       -2.340436   -0.318248   -0.444284
C       -3.053139   -0.362832    0.904329
H       -2.658787   -1.141817   -1.091160
H       -2.529135    0.618711   -0.979624
H       -2.646536    0.391958    1.589863
H       -2.891365   -1.332371    1.391293
C       -4.570645   -0.129877    0.753601
H       -4.781717    0.853601    0.318071
H       -5.023799   -0.887441    0.104844
H       -5.065618   -0.180132    1.729384
C       -0.254698   -2.390628   -1.286158
C       -0.519647   -2.640978    0.042931
H        0.752740   -2.467420   -1.684540
H       -1.052610   -2.337521   -2.020058
H        0.268502   -2.939473    0.727747
H       -1.535884   -2.800122    0.387464

31
Pd-C-t_048, G=-933.838603 a.u.
C        1.653283    2.273552    0.096164
H        2.004437    3.302414    0.163700
C        2.536482    1.290824    0.306239
H        3.583953    1.499566    0.534230
N        2.191741   -0.120656    0.217415
C        2.550908   -0.786736    1.487821
H        2.345332   -1.859592    1.417849
H        3.620293   -0.656459    1.719150
H        1.959020   -0.356459    2.298576
C        2.957891   -0.720986   -0.899024
H        2.764044   -1.796550   -0.953187
H        2.651746   -0.250946   -1.835725
H        4.040836   -0.574023   -0.761327
S       -0.047417    2.086583   -0.291483
Pd      -0.152174   -0.257428   -0.181915
C       -2.184858   -0.072547   -0.548051
C       -2.984644    0.358264    0.678525
H       -2.525550   -1.047548   -0.919042
H       -2.279423    0.653302   -1.361833
H       -2.618654    1.327341    1.035222
H       -2.832308   -0.351368    1.503847
C       -4.491327    0.457996    0.377720
H       -4.686283    1.190159   -0.415010
H       -4.898061   -0.506179    0.047332
H       -5.050841    0.770515    1.267886
C       -0.193278   -2.447184   -0.742533
C       -0.536703   -2.348456    0.586242
H        0.819757   -2.693946   -1.045003
H       -0.947896   -2.522889   -1.519049
H        0.194612   -2.511690    1.372317
H       -1.575065   -2.343050    0.901340

35
Pd-C-t_049, G=-973.494026 a.u.
C        1.822834    2.103538    0.172604
H        2.225592    3.112447    0.149434
C        2.628589    1.046103    0.260128
H        3.709430    1.198863    0.298537
N        2.184803   -0.327134    0.351827
C        2.365239   -0.794057    1.758565
H        2.062996   -1.841614    1.829194
H        3.414344   -0.709678    2.074256
H        1.742423   -0.195105    2.425732
C        3.016528   -1.156420   -0.557693
H        2.713617   -2.202548   -0.470481
H        2.877481   -0.821947   -1.588185
H        4.082666   -1.084393   -0.299529
S        0.048137    1.978938    0.239154
C       -0.434840    2.908886   -1.271926
H       -0.007514    2.452446   -2.165231
H       -1.525649    2.891384   -1.318338
H       -0.099170    3.942913   -1.163734
Pd      -0.157759   -0.417323   -0.159579
C       -2.206334   -0.251168   -0.403903
C       -2.889709    0.002612    0.933158
H       -2.563856   -1.173416   -0.869758
H       -2.341190    0.569012   -1.117674
H       -2.530793    0.935999    1.383545
H       -2.648213   -0.799040    1.643260
C       -4.421843    0.076964    0.765082
H       -4.708984    0.887920    0.086629
H       -4.824042   -0.859097    0.362407
H       -4.899934    0.261106    1.732804
C       -0.196444   -2.321804   -1.392354
C       -0.397356   -2.667523   -0.076847
H        0.789791   -2.370656   -1.844356
H       -1.026837   -2.203546   -2.081464
H        0.425052   -3.009837    0.545541
H       -1.394089   -2.840202    0.317900

27
Pd-C-t_050, G=-857.369673 a.u.
C        1.121520    2.395049   -0.331899
H        1.143454    3.483578   -0.483334
C        2.382237    1.716300   -0.069449
H        3.289024    2.316398   -0.062033
O        0.015896    1.831483   -0.397203
P        2.335072    0.057525    0.216995
C        4.065214   -0.506054    0.496879
H        4.780918    0.318011    0.444979
H        4.129776   -0.988717    1.479058
H        4.320951   -1.261513   -0.255642
Pd      -0.222250   -0.360826   -0.121407
C       -2.224431   -0.040123   -0.475752
C       -2.804356    0.691686    0.716930
H       -2.715898   -0.992604   -0.686562
H       -2.161650    0.570740   -1.382964
H       -2.212919    1.586478    0.941990
H       -2.792322    0.052093    1.607907
C       -4.262313    1.118991    0.421637
H       -4.310325    1.792857   -0.439921
H       -4.897906    0.251530    0.215367
H       -4.675178    1.644477    1.288764
C       -0.398907   -2.494771   -0.784606
C       -0.655994   -2.437674    0.570172
H        0.590305   -2.744737   -1.158537
H       -1.204061   -2.526540   -1.512822
H        0.122311   -2.648937    1.298706
H       -1.674027   -2.430286    0.949015

23
Pd-C-t_051, G=-874.310381 a.u.
C       -1.671606   -2.204969   -0.298228
H       -1.889487   -3.269361   -0.464604
C       -2.811164   -1.313469    0.067454
H       -3.802757   -1.766454    0.092772
O       -0.520433   -1.797483   -0.422607
S       -2.608229    0.264783    0.420416
Pd       0.003957    0.367649   -0.060775
C        1.961581   -0.032732   -0.519013
C        2.508021   -0.883098    0.609124
H        2.518199    0.893085   -0.678804
H        1.836527   -0.572411   -1.465107
H        1.854366   -1.743339    0.799732
H        2.572363   -0.301898    1.536752
C        3.918498   -1.408805    0.242598
H        3.888019   -2.028861   -0.659017
H        4.616614   -0.583427    0.070318
H        4.307080   -2.018633    1.064314
C        0.241649    2.476979   -0.764750
C        0.546544    2.420415    0.582730
H       -0.750562    2.763312   -1.104347
H        1.020505    2.474776   -1.521786
H       -0.196223    2.672550    1.335781
H        1.577307    2.386225    0.924378

23
Pd-C-t_052, G=-936.549430 a.u.
C       -2.625852   -1.565957    0.107741
H       -3.592905   -2.028950    0.227433
C       -1.464891   -2.186052   -0.183497
H       -1.531952   -3.274525   -0.308106
O       -0.262574   -1.688078   -0.342735
Cl      -2.654397    0.203937    0.334212
Pd      -0.022685    0.345394   -0.128065
C        1.948820    0.004370   -0.528310
C        2.597522   -0.782999    0.598710
H        2.443427    0.964274   -0.713464
H        1.888983   -0.572213   -1.456683
H        2.008162   -1.685842    0.787443
H        2.598708   -0.194607    1.525950
C        4.046212   -1.174550    0.247842
H        4.078111   -1.797141   -0.653869
H        4.669325   -0.290066    0.067115
H        4.501626   -1.744471    1.066151
C        0.112743    2.484193   -0.615335
C        0.404998    2.325384    0.728493
H       -0.886313    2.761565   -0.941646
H        0.899700    2.598089   -1.355068
H       -0.356748    2.476928    1.488847
H        1.431394    2.310213    1.083301

23
Pd-C-t_053, G=-576.177203 a.u.
C       -2.758421   -1.299275    0.219555
H       -3.786777   -1.571212    0.399210
C       -1.710210   -2.074389   -0.095230
H       -1.901207   -3.148605   -0.190932
O       -0.460511   -1.693748   -0.308333
F       -2.547108    0.087791    0.348471
Pd      -0.214026    0.328416   -0.098973
C        1.747274    0.039526   -0.543476
C        2.431976   -0.772497    0.544577
H        2.218684    1.015693   -0.703557
H        1.685204   -0.505633   -1.490814
H        1.863200   -1.692313    0.713398
H        2.438274   -0.215208    1.490734
C        3.881299   -1.121571    0.154462
H        3.909065   -1.713017   -0.768148
H        4.482962   -0.218746   -0.007541
H        4.363435   -1.708826    0.944694
C       -0.183911    2.471952   -0.558872
C        0.134955    2.309183    0.778684
H       -1.202114    2.699575   -0.865852
H        0.584732    2.640243   -1.307614
H       -0.625081    2.408623    1.550014
H        1.165099    2.344590    1.121400

27
Pd-C-t_054, G=-591.430399 a.u.
C       -1.306872   -2.244082   -0.279533
H       -1.409379   -3.323519   -0.432378
C       -2.429942   -1.523722   -0.101700
H       -3.440905   -1.915453   -0.125093
O       -0.065009   -1.783730   -0.310552
O       -2.326354   -0.115381    0.000345
C       -3.111354    0.428581    1.061096
H       -4.168768    0.173367    0.913700
H       -2.780637    0.046851    2.035005
H       -3.002354    1.515754    1.024245
Pd      -0.017669    0.256761   -0.202972
C        1.998623    0.123133   -0.459984
C        2.652650   -0.567020    0.728725
H        2.409544    1.123816   -0.639323
H        2.076768   -0.475744   -1.373673
H        2.145621   -1.520602    0.908628
H        2.530966    0.040152    1.636220
C        4.153454   -0.815976    0.487625
H        4.309769   -1.453609   -0.390523
H        4.694776    0.123413    0.319373
H        4.609372   -1.315672    1.350704
C       -0.095857    2.361116   -0.810849
C        0.125872    2.316039    0.555222
H       -1.097530    2.495528   -1.211546
H        0.718609    2.526897   -1.509818
H       -0.693600    2.428673    1.260581
H        1.121993    2.443611    0.968653

31
Pd-C-t_055, G=-897.488316 a.u.
C        0.773489    2.424835   -0.280945
H        0.671578    3.512293   -0.404292
C        2.015746    1.907957   -0.034714
H        2.878809    2.565111    0.036223
O       -0.357199    1.783353   -0.396431
C        2.968030   -0.194216    1.772508
H        2.337192    0.167335    2.589792
H        3.132602   -1.269727    1.906360
H        3.936820    0.316020    1.825768
C        3.391789   -0.475163   -1.048483
H        3.037762   -0.293738   -2.067520
H        4.349581    0.040618   -0.913378
H        3.554653   -1.551757   -0.920472
P        2.118080    0.140072    0.155241
Pd      -0.324933   -0.291510   -0.176529
C       -2.372914   -0.174612   -0.503035
C       -3.067257    0.541729    0.648461
H       -2.789875   -1.175551   -0.675158
H       -2.428272    0.406045   -1.431191
H       -2.566034    1.499913    0.824902
H       -2.972326   -0.044162    1.574357
C       -4.561342    0.791525    0.370336
H       -4.694264    1.410273   -0.525208
H       -5.100576   -0.150185    0.207403
H       -5.038509    1.310296    1.211166
C       -0.311982   -2.449546   -0.665903
C       -0.579505   -2.315308    0.682785
H        0.691105   -2.667808   -1.019680
H       -1.112781   -2.597308   -1.384134
H        0.206951   -2.422948    1.423927
H       -1.597408   -2.356365    1.058264

27
Pd-C-t_056, G=-914.431824 a.u.
C       -2.368041   -1.659184   -0.275420
H       -3.306189   -2.197842   -0.344066
C       -1.166329   -2.283163   -0.417941
H       -1.179007   -3.371269   -0.569625
O        0.030176   -1.760559   -0.408141
S       -2.436974    0.100485   -0.101157
C       -2.787208    0.334794    1.695240
H       -2.014430   -0.143201    2.300502
H       -2.812997    1.410535    1.896262
H       -3.764237   -0.094767    1.930078
Pd       0.137081    0.300361   -0.263198
C        2.172303    0.055800   -0.416946
C        2.725421   -0.658842    0.808241
H        2.651869    1.028239   -0.581997
H        2.261441   -0.556098   -1.321320
H        2.159335   -1.582751    0.967686
H        2.589824   -0.038423    1.705239
C        4.220968   -0.993691    0.653143
H        4.388885   -1.646586   -0.211529
H        4.821782   -0.087112    0.508892
H        4.600953   -1.510059    1.542990
C        0.257628    2.411653   -0.882806
C        0.395890    2.356900    0.492064
H       -0.703279    2.628606   -1.340817
H        1.123788    2.495171   -1.532409
H       -0.451717    2.540492    1.146728
H        1.374623    2.399582    0.960675

27
Pd-C-t_057, G=-976.190218 a.u.
C       -2.147006   -2.126386   -0.067242
H       -2.591679   -3.108332   -0.142324
C       -2.832736   -1.016173    0.194071
H       -3.906863   -1.071718    0.350594
O       -2.271479    0.224532    0.271563
C       -3.175662    1.278199    0.682626
H       -3.518988    1.099041    1.705176
H       -2.607914    2.206627    0.639222
H       -4.022900    1.332220   -0.006699
Cl      -0.406068   -2.129055   -0.330921
Pd       0.136751    0.379657   -0.140002
C        2.137341    0.087074   -0.462946
C        2.745614   -0.555231    0.767091
H        2.602902    1.039959   -0.723327
H        2.107835   -0.563633   -1.344996
H        2.206620   -1.469289    1.043143
H        2.691193    0.125747    1.624728
C        4.227850   -0.911255    0.495902
H        4.321883   -1.620168   -0.333049
H        4.813598   -0.018608    0.253700
H        4.662197   -1.371715    1.388789
C        0.247206    2.435567   -0.939630
C        0.534438    2.475336    0.415780
H       -0.757046    2.629367   -1.309509
H        1.036125    2.462533   -1.685826
H       -0.233138    2.714595    1.148197
H        1.558355    2.544022    0.771548

27
Pd-C-t_058, G=-615.821663 a.u.
C       -1.624238   -2.340722   -0.393671
H       -1.761336   -3.381435   -0.646817
C       -2.560242   -1.463192   -0.052729
H       -3.602288   -1.760736    0.011001
O       -2.264938   -0.147739    0.196413
C       -3.291118    0.586670    0.902893
H       -3.398953    0.201455    1.920857
H       -2.965146    1.626028    0.927015
H       -4.238730    0.512663    0.361211
F       -0.302527   -1.942157   -0.474317
Pd       0.088178    0.362150   -0.121157
C        2.094607    0.177708   -0.380341
C        2.561705   -0.741891    0.727240
H        2.590079    1.150713   -0.385002
H        2.121831   -0.269558   -1.382398
H        1.935701   -1.642450    0.776917
H        2.501097   -0.237650    1.698707
C        4.026774   -1.179402    0.471150
H        4.118802   -1.723159   -0.474329
H        4.697616   -0.315192    0.440450
H        4.355937   -1.839502    1.279511
C        0.107803    2.399686   -0.930821
C        0.290237    2.460750    0.446302
H       -0.877728    2.527388   -1.372769
H        0.948094    2.489690   -1.613599
H       -0.547742    2.650819    1.113336
H        1.275648    2.615696    0.876549

35
Pd-C-t_059, G=-937.138811 a.u.
C        1.046802    2.486409    0.002096
H        1.023698    3.573808   -0.009944
C        2.156115    1.785891    0.254550
H        3.064917    2.343821    0.469040
O       -0.178307    1.904927   -0.243756
C        2.919597   -0.482912    1.873346
H        2.262261   -0.174418    2.691159
H        3.053115   -1.568580    1.925456
H        3.896627   -0.005130    2.001433
C       -1.166906    2.808386   -0.798194
H       -1.244526    3.697840   -0.166854
H       -0.886920    3.083470   -1.818784
H       -2.115724    2.277612   -0.797706
C        3.468254   -0.481954   -0.970434
H        3.612983   -1.567595   -0.968118
H        3.162545   -0.172632   -1.973945
H        4.422234   -0.003296   -0.725621
P        2.158080   -0.026808    0.252017
Pd      -0.288575   -0.456897   -0.176723
C       -2.348302   -0.472610   -0.394550
C       -2.944229    0.035966    0.909472
H       -2.723292   -1.464521   -0.660293
H       -2.503454    0.199233   -1.248833
H       -2.461793    0.972198    1.223454
H       -2.764437   -0.690215    1.712208
C       -4.465032    0.278060    0.784276
H       -4.687923    1.030665    0.019568
H       -4.988828   -0.644013    0.511349
H       -4.872639    0.631034    1.737270
C       -0.225649   -2.442794   -1.151955
C       -0.390033   -2.625087    0.213254
H        0.757704   -2.498833   -1.609813
H       -1.070554   -2.497746   -1.831643
H        0.458784   -2.843442    0.854370
H       -1.368781   -2.835417    0.634136

27
Pd-C-t_060, G=-914.426373 a.u.
C       -1.983687   -2.094807   -0.044181
H       -2.439910   -3.080977   -0.091351
C       -2.796680   -1.044900    0.100799
H       -3.878989   -1.110740    0.174612
O       -2.300314    0.262227    0.081632
C       -3.033230    1.167829    0.907489
H       -2.924591    0.910585    1.967889
H       -2.636550    2.167746    0.722751
H       -4.095889    1.150983    0.634431
S       -0.229689   -2.058995   -0.204072
Pd       0.047275    0.273629   -0.201533
C        2.059918   -0.017610   -0.504085
C        2.798549   -0.411919    0.769932
H        2.440598    0.925290   -0.915080
H        2.135048   -0.789793   -1.274933
H        2.379674   -1.343147    1.166669
H        2.653067    0.349994    1.547668
C        4.307328   -0.592135    0.518193
H        4.491579   -1.375103   -0.226904
H        4.765155    0.334056    0.148940
H        4.826159   -0.878122    1.440955
C        0.095763    2.401571   -0.913878
C        0.409224    2.409861    0.427687
H       -0.919235    2.583147   -1.258218
H        0.866820    2.442361   -1.677019
H       -0.343138    2.613356    1.184885
H        1.439969    2.452207    0.765576

31
Pd-C-t_061, G=-954.083614 a.u.
C        2.186016    1.872139   -0.266764
H        2.711246    2.805737   -0.437924
C        2.868181    0.784476    0.104224
H        3.944403    0.819486    0.256773
O        2.287743   -0.434358    0.300955
C        3.165949   -1.462808    0.814005
H        3.514209   -1.193979    1.815188
H        2.576870   -2.377665    0.860819
H        4.012367   -1.603927    0.135890
S        0.446208    1.875147   -0.634409
C       -0.203118    2.985208    0.683930
H        0.265357    3.964671    0.563683
H       -1.278373    3.081777    0.519711
H        0.001289    2.580126    1.675472
Pd      -0.093886   -0.471826   -0.163725
C       -2.094151   -0.193258   -0.554193
C       -2.844240    0.184750    0.711572
H       -2.455225   -1.127606   -0.991455
H       -2.112364    0.587555   -1.320293
H       -2.404369    1.074769    1.177321
H       -2.782178   -0.619944    1.453593
C       -4.330092    0.465902    0.394031
H       -4.437037    1.293985   -0.314905
H       -4.817200   -0.414875   -0.037509
H       -4.864763    0.732661    1.311418
C       -0.164785   -2.632842   -0.833931
C       -0.517072   -2.591627    0.494965
H        0.860682   -2.820074   -1.143822
H       -0.912049   -2.688268   -1.619840
H        0.212674   -2.767198    1.281649
H       -1.558198   -2.622375    0.801441

27
Pd-C-t_062, G=-1180.342462 a.u.
C        1.594834    2.402757   -0.150997
H        1.868194    3.456052   -0.228038
C        2.652206    1.459465    0.026200
H        3.674379    1.832351    0.009600
S       -0.034754    2.077771   -0.265661
P        2.277044   -0.171191    0.298283
C        3.867954   -1.092858    0.384012
H        4.730300   -0.421310    0.380556
H        3.884533   -1.708324    1.290303
H        3.936590   -1.771063   -0.475897
Pd      -0.213425   -0.352706   -0.082619
C       -2.236386   -0.069572   -0.527203
C       -2.960170    0.435494    0.709942
H       -2.606609   -1.039926   -0.866017
H       -2.254205    0.636080   -1.362920
H       -2.543330    1.392392    1.046711
H       -2.846613   -0.271254    1.541576
C       -4.465704    0.624859    0.412327
H       -4.621940    1.355549   -0.388043
H       -4.933753   -0.318304    0.110931
H       -4.978541    0.987350    1.309241
C       -0.328773   -2.524608   -0.909336
C       -0.641931   -2.569061    0.423254
H        0.680945   -2.721713   -1.258832
H       -1.097108   -2.483292   -1.675281
H        0.107364   -2.807876    1.173020
H       -1.674419   -2.567577    0.760707

31
Pd-C-t_063, G=-1282.240332 a.u.
C        1.586968    2.517522   -0.227302
H        1.793709    3.575020   -0.347028
C        2.476288    1.579805    0.082873
H        3.502590    1.918412    0.229165
P        2.094068   -0.198526    0.278035
C        2.767845   -0.573867    1.958543
H        2.698320   -1.651027    2.142737
H        3.816339   -0.271378    2.047779
H        2.178539   -0.055088    2.719925
C        3.315371   -1.000107   -0.855467
H        3.259474   -2.087368   -0.736148
H        3.079450   -0.751286   -1.894102
H        4.338561   -0.679367   -0.634251
Cl      -0.133064    2.192309   -0.506312
Pd      -0.401233   -0.381755   -0.166796
C       -2.454027   -0.176941   -0.442252
C       -3.034478    0.396229    0.839380
H       -2.901907   -1.136000   -0.713166
H       -2.515982    0.503150   -1.300246
H       -2.518541    1.321601    1.125952
H       -2.904319   -0.311154    1.668449
C       -4.541465    0.701628    0.673100
H       -4.711224    1.436159   -0.121088
H       -5.103455   -0.205015    0.425610
H       -4.945247    1.108762    1.605813
C       -0.542655   -2.420520   -1.070724
C       -0.758492   -2.529108    0.292135
H        0.439333   -2.600016   -1.498964
H       -1.370077   -2.396646   -1.773202
H        0.044359   -2.815273    0.965283
H       -1.764258   -2.601995    0.695150

31
Pd-C-t_064, G=-1220.478884 a.u.
C        1.403143    2.493628   -0.043414
H        1.589409    3.568670   -0.060417
C        2.435674    1.649779    0.174331
H        3.442899    2.033937    0.331092
P        2.106731   -0.119277    0.194025
C        2.808921   -0.726348    1.801061
H        2.743030   -1.818984    1.854572
H        3.858598   -0.433784    1.917743
H        2.230284   -0.302496    2.626963
C        3.298910   -0.846676   -1.028069
H        3.244542   -1.941092   -1.006656
H        3.033983   -0.504935   -2.032893
H        4.330028   -0.544847   -0.812151
S       -0.279843    2.087161   -0.321180
Pd      -0.325233   -0.281742   -0.201124
C       -2.397210   -0.093837   -0.524366
C       -3.165360    0.303591    0.734009
H       -2.742548   -1.063940   -0.906320
H       -2.525058    0.648146   -1.319642
H       -2.795301    1.267546    1.102469
H       -2.982542   -0.422671    1.539365
C       -4.682463    0.401855    0.490226
H       -4.908045    1.150435   -0.278787
H       -5.094599   -0.556994    0.150922
H       -5.213820    0.690259    1.405906
C       -0.378144   -2.466497   -0.834958
C       -0.688879   -2.416169    0.502713
H        0.628552   -2.693471   -1.172531
H       -1.153595   -2.503395   -1.593482
H        0.063781   -2.599753    1.263901
H       -1.719916   -2.413881    0.840952

35
Pd-C-t_065, G=-1260.132686 a.u.
C        1.454453    2.421521    0.237712
H        1.616007    3.497436    0.270863
C        2.461036    1.544087    0.287118
H        3.479501    1.925154    0.367464
P        2.186828   -0.261735    0.213206
C        2.945404   -0.882125    1.781561
H        2.933595   -1.977209    1.781953
H        3.981786   -0.544875    1.886986
H        2.364976   -0.529882    2.638913
C        3.390817   -0.809706   -1.078746
H        3.399383   -1.903692   -1.128994
H        3.093507   -0.419647   -2.056435
H        4.405294   -0.466502   -0.850106
S       -0.274306    1.955899    0.265329
C       -0.913113    2.904870   -1.172598
H       -1.991731    2.741777   -1.205911
H       -0.718495    3.966009   -0.999367
H       -0.447719    2.570955   -2.100519
Pd      -0.291341   -0.451275   -0.162019
C       -2.374429   -0.359961   -0.419672
C       -3.105237   -0.103527    0.892910
H       -2.681847   -1.308128   -0.870450
H       -2.537825    0.432380   -1.159068
H       -2.800172    0.857090    1.326818
H       -2.840327   -0.870654    1.632723
C       -4.634846   -0.106106    0.697089
H       -4.946550    0.670864   -0.010067
H       -4.984407   -1.070577    0.312209
H       -5.142429    0.080989    1.649428
C       -0.277445   -2.479538   -1.211753
C       -0.537621   -2.706122    0.117843
H        0.727610   -2.570515   -1.612667
H       -1.078138   -2.418344   -1.942477
H        0.254674   -2.979978    0.808634
H       -1.552655   -2.832720    0.480799

23
Pd-C-t_066, G=-1259.526274 a.u.
C       -2.996927   -0.749147    0.312165
H       -4.065231   -0.822489    0.518624
C       -2.402162   -1.909332    0.011454
H       -2.854544   -2.889392   -0.045036
S       -2.320693    0.852030    0.426582
Cl      -0.655501   -1.977725   -0.356089
Pd       0.053714    0.411079   -0.119686
C        2.040419   -0.091123   -0.524958
C        2.682836   -0.792750    0.667219
H        2.599745    0.808507   -0.806627
H        1.978793   -0.744602   -1.405106
H        2.090348   -1.670384    0.956469
H        2.686369   -0.125644    1.540238
C        4.127951   -1.240509    0.374431
H        4.160108   -1.941372   -0.468126
H        4.763414   -0.383800    0.119776
H        4.568397   -1.740036    1.245660
C        0.409642    2.464062   -0.798342
C        0.721455    2.382514    0.552726
H       -0.562701    2.820133   -1.124553
H        1.186233    2.421417   -1.556119
H        0.002152    2.683280    1.308486
H        1.751382    2.281301    0.881891

27
Pd-C-t_067, G=-1237.412719 a.u.
C        2.531152    1.554792   -0.151991
C        3.054501    0.396315    0.297670
S        0.832438    1.662424   -0.669488
S        2.233776   -1.114488    0.570820
C        0.156700    2.889544    0.522213
H        0.683858    3.836153    0.378680
H       -0.902131    3.028380    0.293250
H        0.283142    2.537927    1.547167
H        3.125445    2.448393   -0.320816
H        4.122257    0.389145    0.519984
Pd      -0.054986   -0.513444   -0.129347
C       -2.008543    0.110688   -0.597338
C       -2.788070    0.535246    0.646370
H       -2.510193   -0.722121   -1.105746
H       -1.931807    0.933772   -1.318378
H       -2.244591    1.318736    1.191762
H       -2.875429   -0.306335    1.346726
C       -4.200756    1.052396    0.314951
H       -4.156304    1.925358   -0.347718
H       -4.792489    0.281940   -0.193937
H       -4.740418    1.346160    1.223791
C       -0.506145   -2.621917   -0.779809
C       -0.862136   -2.500915    0.545117
H        0.469387   -3.003752   -1.065020
H       -1.242310   -2.531318   -1.572459
H       -0.184699   -2.805332    1.337104
H       -1.894007   -2.322546    0.831136

27
Pd-C-t_068, G=-1299.176931 a.u.
C        2.799014    1.200953    0.034320
H        3.854721    1.395869    0.211057
C        2.008195    2.242999   -0.208407
H        2.352335    3.269544   -0.251833
S        2.330063   -0.509287   -0.011662
C        2.934477   -1.077108    1.630381
H        2.759650   -2.154711    1.669772
H        4.008436   -0.890469    1.700235
H        2.401015   -0.576707    2.439436
Cl       0.275765    2.133389   -0.506600
Pd      -0.291470   -0.396617   -0.211271
C       -2.310498   -0.003082   -0.345670
C       -2.743962    0.586529    0.982394
H       -2.853914   -0.913823   -0.605965
H       -2.351701    0.700456   -1.185549
H       -2.118515    1.445750    1.255831
H       -2.643267   -0.156128    1.783390
C       -4.218819    1.051696    0.908472
H       -4.353564    1.823864    0.144131
H       -4.886153    0.216106    0.674050
H       -4.522038    1.470078    1.873443
C       -0.609906   -2.338939   -1.251216
C       -0.757762   -2.536070    0.112530
H        0.337029   -2.535456   -1.747512
H       -1.471607   -2.220515   -1.901493
H        0.063865   -2.917086    0.713265
H       -1.742096   -2.593276    0.568158

29
Pd-C-t_069, G=-1114.543858 a.u.
C        1.994461    0.814678   -0.152224
C        2.401606   -0.466435    0.202102
C        3.761998   -0.757907    0.280417
C        4.689900    0.246313   -0.001376
C        4.263877    1.528076   -0.357219
C        2.901096    1.821840   -0.436219
H        4.083986   -1.755822    0.558068
H        5.749397    0.020560    0.058953
H        4.989419    2.304520   -0.575810
H        2.538356    2.806839   -0.710166
F        0.648301    1.108250   -0.231832
Cl       1.215229   -1.722812    0.564351
Pd      -1.152941   -0.477311   -0.078714
C       -2.592809    0.917189   -0.429523
C       -2.456166    1.904679    0.707027
H       -3.580454    0.458689   -0.506578
H       -2.265308    1.294966   -1.406520
H       -1.409582    2.211642    0.835140
H       -2.793718    1.458690    1.649521
C       -3.301555    3.171609    0.411342
H       -2.966368    3.667660   -0.504911
H       -4.361451    2.921986    0.302856
H       -3.198930    3.877094    1.241513
C       -2.341923   -2.044138   -1.060017
C       -2.643491   -2.036059    0.297321
H       -1.602493   -2.731201   -1.464977
H       -3.000277   -1.572717   -1.784541
H       -2.150929   -2.722431    0.982674
H       -3.551946   -1.569698    0.668348

31
Pd-C-t_070, G=-1091.229333 a.u.
C        4.303121    1.602146   -0.116919
C        5.112701    0.471608    0.139384
C        4.693061   -0.826027    0.342925
C        2.930905    1.706975   -0.228368
C        3.369855   -1.315473    0.341038
C        1.891167    0.730490   -0.124911
C        2.186638   -0.644061    0.140290
H        4.841825    2.537413   -0.247576
H        6.183554    0.651266    0.179460
H        5.461898   -1.570730    0.527962
H        2.558506    2.707502   -0.432313
H        3.245610   -2.379941    0.523507
F        1.101466   -1.461611    0.212321
S        0.291055    1.315543   -0.336951
Pd      -1.229530   -0.538991   -0.126235
C       -2.823615    0.715484   -0.471385
C       -3.121528    1.573126    0.742268
H       -3.654325    0.060983   -0.746451
H       -2.495087    1.285064   -1.345964
H       -2.249938    2.180550    1.009912
H       -3.355872    0.946023    1.610778
C       -4.320890    2.503217    0.449480
H       -4.110304    3.171085   -0.392531
H       -5.223868    1.930011    0.213240
H       -4.532948    3.121643    1.327733
C       -2.381502   -2.394360   -0.685703
C       -2.589078   -2.163310    0.654643
H       -1.604867   -3.076956   -1.024178
H       -3.106617   -2.092905   -1.436157
H       -1.985963   -2.660397    1.411189
H       -3.488311   -1.670085    1.012074

29
Pd-C-t_071, G=-1052.768860 a.u.
C       -1.921432    0.842222    0.172913
C       -2.243085   -0.468830   -0.184733
C       -3.625722   -0.720096   -0.319112
C       -4.576873    0.275527   -0.109102
C       -4.190638    1.571747    0.246669
C       -2.832673    1.860522    0.390420
H       -3.936124   -1.723181   -0.595819
H       -5.630760    0.036669   -0.223592
H       -4.930845    2.348252    0.412752
H       -2.477506    2.848411    0.666214
F       -0.572196    1.180237    0.332081
S       -1.047559   -1.739296   -0.476643
Pd       0.994182   -0.487215    0.084362
C        2.554117    0.827137    0.439067
C        2.532926    1.868865   -0.672088
H        3.524008    0.322585    0.513081
H        2.300091    1.254682    1.419475
H        1.519093    2.276596   -0.785885
H        2.791946    1.400188   -1.631110
C        3.505277    3.035549   -0.404419
H        3.250914    3.553117    0.527839
H        4.537286    2.676070   -0.317263
H        3.469709    3.768371   -1.219150
C        2.147756   -2.089061    0.974477
C        2.378209   -2.065580   -0.401753
H        1.410392   -2.763096    1.400128
H        2.862766   -1.654818    1.667030
H        1.836722   -2.732855   -1.065737
H        3.283480   -1.620488   -0.805078

33
Pd-C-t_072, G=-1092.429991 a.u.
C        1.827880    0.964787   -0.320075
C        2.236377   -0.257358    0.213383
C        3.539123   -0.338310    0.725711
C        4.385752    0.769740    0.678949
C        3.939946    1.973252    0.127244
C        2.642098    2.081674   -0.379249
H        3.878040   -1.272855    1.162028
H        5.391883    0.693411    1.078032
H        4.597745    2.835813    0.093079
H        2.267240    3.004137   -0.809633
F        0.541108    1.086961   -0.815475
S        1.146252   -1.680881    0.275895
C        1.481218   -2.474390   -1.353519
H        2.532622   -2.764403   -1.397803
H        0.857375   -3.370620   -1.400730
H        1.234881   -1.802761   -2.177595
Pd      -1.147983   -0.442678   -0.029224
C       -2.669587    0.874804   -0.396523
C       -2.367849    2.120252    0.412011
H       -3.651667    0.446067   -0.184469
H       -2.542153    1.002470   -1.480704
H       -1.327451    2.436279    0.262650
H       -2.503177    1.924737    1.482536
C       -3.298924    3.282096   -0.013250
H       -3.162852    3.532621   -1.070346
H       -4.350591    3.023431    0.146067
H       -3.072851    4.172888    0.581376
C       -2.581394   -2.115386   -0.046222
C       -2.481678   -1.631414    1.251804
H       -2.001863   -2.977981   -0.364602
H       -3.414814   -1.840276   -0.686322
H       -1.815607   -2.099299    1.972314
H       -3.237317   -0.967504    1.661813

35
Pd-C-t_073, G=-1147.997587 a.u.
C        4.986851   -0.616290    0.221699
C        4.222943   -1.672488    0.625103
C        2.817760   -1.852192    0.436176
C        4.531889    0.537306   -0.488347
C        1.870976   -0.959160    0.030834
C        3.262675    0.984350   -0.711987
C        1.965615    0.471209   -0.271993
H        6.057231   -0.677866    0.397909
H        4.729943   -2.508630    1.098470
H        2.452265   -2.847604    0.673766
H        5.320446    1.161521   -0.902870
H        3.194420    1.892305   -1.301588
N        0.897858    1.228733   -0.229754
C        1.047391    2.656932   -0.509743
H        1.178460    2.845688   -1.584337
H        0.146220    3.182274   -0.192863
H        1.895690    3.099261    0.026013
Cl       0.233849   -1.662901   -0.087262
Pd      -1.190363    0.404543    0.167891
C       -2.915203   -0.675213    0.480123
C       -3.340663   -1.354925   -0.812673
H       -3.704012   -0.037812    0.887918
H       -2.595567   -1.381968    1.256649
H       -2.521812   -1.957415   -1.226921
H       -3.594153   -0.605408   -1.573076
C       -4.562592   -2.269828   -0.579109
H       -4.336274   -3.056178    0.149051
H       -5.419416   -1.698292   -0.206433
H       -4.858189   -2.750791   -1.517288
C       -2.094587    2.124380    1.214318
C       -2.469718    2.182338   -0.118143
H       -1.242337    2.687861    1.585226
H       -2.767278    1.732813    1.971556
H       -1.930567    2.800358   -0.830845
H       -3.448824    1.840573   -0.439129

35
Pd-C-t_074, G=-787.641432 a.u.
C       -4.843168   -0.913876    0.036342
C       -4.005571   -1.962011   -0.218240
C       -2.583007   -1.929703   -0.309373
C       -4.473890    0.446205    0.267889
C       -1.729301   -0.883223   -0.174523
C       -3.248996    1.055014    0.293679
C       -1.903875    0.537870    0.095971
H       -5.907939   -1.126411    0.070296
H       -4.454484   -2.939125   -0.370850
H       -2.091789   -2.876405   -0.519251
H       -5.312042    1.113246    0.456608
H       -3.284511    2.117575    0.500413
N       -0.828884    1.293867    0.151911
C       -0.981803    2.724205    0.409605
H       -1.426042    2.919911    1.394772
H        0.000038    3.198882    0.392275
H       -1.599685    3.217402   -0.352453
F       -0.407034   -1.248792   -0.334290
Pd       1.233165    0.410958   -0.128651
C        2.828477   -0.834530   -0.390125
C        2.745525   -1.865648    0.721958
H        3.790581   -0.316988   -0.419350
H        2.603848   -1.243842   -1.385450
H        1.725487   -2.267139    0.802505
H        2.989037   -1.404891    1.687150
C        3.713794   -3.043001    0.462523
H        3.474251   -3.553286   -0.476422
H        4.750273   -2.694603    0.406720
H        3.643444   -3.772839    1.275501
C        2.439953    2.080572   -0.861366
C        2.609252    1.976896    0.515533
H        1.720492    2.775036   -1.287667
H        3.187461    1.693078   -1.547450
H        2.029777    2.590817    1.200357
H        3.497374    1.514932    0.936242

43
Pd-C-t_075, G=-822.307362 a.u.
C        3.515352   -1.931151   -0.959653
C        2.270205   -1.885466   -0.250965
C        1.566999   -0.821646    0.241355
C        4.470356   -0.961838   -1.056371
C        1.920900    0.598145    0.041385
C        4.406618    0.344465   -0.479563
C        3.321197    1.005894    0.012039
H        3.749322   -2.897757   -1.398390
H        1.829203   -2.865324   -0.114480
H        5.395674   -1.219671   -1.564241
H        5.344958    0.894657   -0.459919
C        1.237429    2.879927   -0.190967
H        1.964129    3.046822   -0.995174
H        0.318994    3.409247   -0.450203
H        1.632106    3.334608    0.728472
H        3.503964    2.009539    0.384988
C       -0.186218   -2.413669    0.981976
H       -0.340368   -2.770621   -0.036596
H        0.505743   -3.082209    1.509532
H       -1.140262   -2.429748    1.508495
C        0.471849   -0.573678    2.396306
H        0.808999    0.461090    2.431627
H       -0.495052   -0.650109    2.896892
H        1.199018   -1.216586    2.908051
N        0.941310    1.462726   -0.004043
N        0.312908   -1.020332    0.969235
Pd      -1.086699    0.548923    0.097066
C       -2.824786   -0.557060    0.155155
C       -2.967771   -1.441886   -1.079483
H       -3.687291    0.108628    0.260170
H       -2.742771   -1.141685    1.080242
H       -2.064495   -2.045755   -1.237064
H       -3.078178   -0.821538   -1.977936
C       -4.182989   -2.384150   -0.968622
H       -4.088930   -3.055212   -0.107141
H       -5.112675   -1.816581   -0.850894
H       -4.276171   -3.000927   -1.868958
C       -2.292102    2.414038    0.241095
C       -2.191917    2.066380   -1.091586
H       -1.610450    3.130612    0.691129
H       -3.181050    2.181882    0.819051
H       -1.431686    2.503560   -1.733468
H       -3.004860    1.556016   -1.598175

33
Pd-C-t_076, G=-724.354424 a.u.
C       -3.941390   -1.863783   -0.134679
C       -2.619394   -2.127900   -0.291619
C       -1.656536   -1.055845   -0.181024
C       -2.162347    0.351499    0.113415
C       -3.601401    0.536009    0.265389
C       -4.434939   -0.523719    0.145890
H       -4.666548   -2.668192   -0.218830
H       -2.239988   -3.121959   -0.501831
H       -4.001763    1.519790    0.475644
H       -5.505639   -0.385861    0.260108
O       -0.435574   -1.268485   -0.321955
N       -1.235818    1.253037    0.203855
C       -1.516158    2.648974    0.488950
H       -1.013351    2.910245    1.427801
H       -1.063066    3.257039   -0.301979
H       -2.573949    2.906100    0.569880
Pd       0.909223    0.433044   -0.137196
C        2.530878   -0.765948   -0.460048
C        2.674265   -1.711376    0.720285
H        3.430841   -0.171612   -0.639426
H        2.229874   -1.272904   -1.385132
H        1.725783   -2.226907    0.912774
H        2.933627   -1.154351    1.629414
C        3.769739   -2.765503    0.444725
H        3.525435   -3.368698   -0.436178
H        4.743021   -2.292711    0.274891
H        3.865689   -3.439655    1.302162
C        2.051297    2.203454   -0.841627
C        2.245541    2.072200    0.520152
H        1.299441    2.879772   -1.240162
H        2.784775    1.841015   -1.555680
H        1.656232    2.648464    1.228867
H        3.143328    1.608640    0.918469

35
Pd-C-t_077, G=-763.260395 a.u.
C        3.739975    2.103329   -0.161417
C        2.350600    1.998516   -0.252611
C        1.476684    0.897566   -0.159217
C        4.688484    1.114112    0.054927
C        1.869548   -0.518136    0.079941
C        4.424898   -0.251149    0.233874
C        3.225873   -0.943736    0.244633
H        4.125840    3.114809   -0.279455
H        1.810164    2.925136   -0.429772
H        5.730392    1.421561    0.089230
H        5.303512   -0.875766    0.391069
O        0.216921    1.158560   -0.296136
N        0.846891   -1.367742    0.129532
H        3.340844   -2.009470    0.408508
C        1.092591   -2.777533    0.361712
H        1.714093   -3.232483   -0.425450
H        1.590556   -2.964786    1.325942
H        0.139311   -3.313218    0.376666
Pd      -1.098977   -0.431142   -0.156868
C       -2.685202    0.843004   -0.455648
C       -2.799220    1.843204    0.690671
H       -3.622921    0.291551   -0.601623
H       -2.422907    1.342882   -1.397110
H       -1.829378    2.330879    0.843073
H       -3.039703    1.320003    1.627056
C       -3.872114    2.916046    0.428536
H       -3.642643    3.486808   -0.479405
H       -4.863328    2.464638    0.295652
H       -3.935453    3.624585    1.263613
C       -2.321649   -2.144507   -0.729597
C       -2.459205   -1.942763    0.635531
H       -1.623366   -2.879953   -1.119875
H       -3.074975   -1.792088   -1.427484
H       -1.873101   -2.516226    1.348702
H       -3.325183   -1.428348    1.040928

39
Pd-C-t_078, G=-802.897141 a.u.
C        3.867960    1.889627    0.468104
C        2.502531    1.872975    0.059418
C        1.659027    0.826574   -0.201843
C        4.747831    0.846080    0.533997
C        1.906617   -0.615105   -0.032852
C        4.466283   -0.510203    0.207576
C        3.268326   -1.120701   -0.042425
H        4.252700    2.876209    0.712214
H        2.067138    2.861788   -0.031900
H        5.771633    1.072118    0.818034
H        5.333230   -1.166150    0.168338
O        0.369935    1.084550   -0.636162
N        0.867008   -1.414678    0.034868
H        3.338148   -2.178843   -0.268303
C        1.080980   -2.848945    0.205187
H        0.126515   -3.333696    0.415498
H        1.491889   -3.311087   -0.703245
H        1.758135   -3.069192    1.039794
C        0.062801    2.369471   -1.223383
H        0.839732    2.635717   -1.943988
H       -0.890029    2.241550   -1.733034
H       -0.030061    3.137643   -0.451189
Pd      -1.158293   -0.522561   -0.133013
C       -2.846951    0.633828   -0.276484
C       -2.880140    1.616403    0.886925
H       -3.759612    0.032974   -0.323147
H       -2.713262    1.124083   -1.251471
H       -1.922068    2.147009    0.977648
H       -3.023394    1.075636    1.830828
C       -4.010729    2.653808    0.723201
H       -3.881207    3.243811   -0.191150
H       -4.989111    2.164313    0.671293
H       -4.022719    3.343764    1.573513
C       -2.369560   -2.293451   -0.575990
C       -2.396717   -2.063930    0.793775
H       -1.671375   -3.001380   -1.014257
H       -3.196580   -1.991664   -1.211532
H       -1.724126   -2.591053    1.465453
H       -3.252192   -1.587992    1.263188

43
Pd-C-t_079, G=-1108.954604 a.u.
C        3.869431   -1.624635   -1.137190
C        2.590663   -1.732472   -0.496330
C        1.780760   -0.767151    0.034405
C        4.725699   -0.563518   -1.103311
C        2.002632    0.688784    0.007362
C        4.520340    0.678822   -0.419131
C        3.369016    1.208686    0.079081
H        4.213758   -2.526135   -1.637588
H        2.216177   -2.752272   -0.455656
H        5.694371   -0.688916   -1.580128
H        5.410718    1.293032   -0.301467
C        1.169731    2.926568    0.024765
H        1.923529    3.227439   -0.712395
H        0.235727    3.427131   -0.230435
H        1.484966    3.295659    1.010960
H        3.464338    2.174576    0.566049
C       -0.207121   -2.964396    0.362570
H       -0.247248   -3.104737   -0.720766
H        0.532311   -3.645134    0.796523
H       -1.188676   -3.216270    0.776139
C        0.454657   -1.230375    2.596997
H        0.770563   -0.237031    2.925872
H       -0.476940   -1.483777    3.112233
H        1.224656   -1.963531    2.858211
N        0.957135    1.479766    0.037033
P        0.151571   -1.212023    0.776301
Pd      -1.139647    0.578712    0.117969
C       -2.904878   -0.521877    0.147340
C       -3.165729   -1.212689   -1.190211
H       -3.698929    0.194474    0.382849
H       -2.866816   -1.244769    0.969408
H       -2.359716   -1.921162   -1.419940
H       -3.165115   -0.480227   -2.007803
C       -4.511410   -1.962671   -1.192683
H       -4.537738   -2.734519   -0.414674
H       -5.347010   -1.277368   -1.010713
H       -4.681751   -2.451299   -2.158307
C       -2.359905    2.584864    0.400948
C       -2.282962    2.352997   -0.939480
H       -1.641181    3.217548    0.914281
H       -3.225784    2.282280    0.981241
H       -1.501276    2.793666   -1.552544
H       -3.088218    1.856947   -1.472453

33
Pd-C-t_080, G=-1047.324009 a.u.
C       -1.891229   -1.070380   -0.120857
C       -2.199550    0.373642    0.131448
C       -3.599888    0.745907    0.299576
C       -4.577507   -0.191060    0.234820
C       -4.264121   -1.580687   -0.004523
C       -2.976439   -2.001081   -0.174707
H       -3.852145    1.783179    0.480288
H       -5.616556    0.095785    0.363439
H       -5.076434   -2.299909   -0.049582
H       -2.749179   -3.046297   -0.355834
N       -1.202458    1.212391    0.192097
C       -1.467988    2.626795    0.443116
H       -1.958661    2.768711    1.413851
H       -0.527773    3.176073    0.454121
H       -2.109742    3.056654   -0.335674
S       -0.323259   -1.621788   -0.343484
Pd       0.918815    0.404906   -0.144204
C        2.669080   -0.644761   -0.466483
C        3.066034   -1.428893    0.777875
H        3.438333    0.075108   -0.759583
H        2.450467   -1.291815   -1.323130
H        2.276136   -2.135748    1.060493
H        3.201037   -0.752658    1.631804
C        4.376429   -2.208868    0.540409
H        4.268222   -2.923577   -0.282566
H        5.203074   -1.532678    0.296112
H        4.651722   -2.767995    1.440836
C        1.915667    2.343955   -0.870669
C        2.173449    2.226045    0.470283
H        1.080005    2.932414   -1.240245
H        2.635328    2.022907   -1.617658
H        1.556760    2.721933    1.215496
H        3.109622    1.810416    0.830565

35
Pd-C-t_081, G=-1086.237148 a.u.
C       -4.950552   -0.818867    0.232952
C       -4.115437   -1.912207    0.156264
C       -2.720312   -1.950345   -0.036406
C       -4.549072    0.528826    0.133328
C       -1.751002   -0.953820   -0.128457
C       -3.289756    1.077698    0.046546
C       -1.965422    0.497766    0.048071
H       -6.014864   -1.005529    0.351404
H       -4.589093   -2.889750    0.225344
H       -2.314810   -2.955727   -0.126085
H       -5.360311    1.255510    0.130246
H       -3.296085    2.158425   -0.032788
N       -0.890411    1.265201    0.156837
C       -1.067660    2.689991    0.395690
H       -1.740227    2.890989    1.241569
H       -0.103082    3.140764    0.633479
H       -1.468480    3.217687   -0.484071
S       -0.134004   -1.530056   -0.451646
Pd       1.121630    0.409748   -0.164794
C        2.852577   -0.699293   -0.476989
C        3.267645   -1.518120    0.744615
H        3.651182   -0.004615   -0.768162
H        2.648475   -1.348887   -1.335817
H        2.459773   -2.205823    1.021866
H        3.417765   -0.859400    1.611715
C        4.557452   -2.321945    0.499678
H        4.431661   -3.022014   -0.335184
H        5.398062   -1.660750    0.253891
H        4.837031   -2.904111    1.386543
C        2.211974    2.310543   -0.656085
C        2.407138    2.047110    0.681749
H        1.438843    2.995033   -0.992121
H        2.954154    2.035318   -1.398590
H        1.795517    2.515464    1.447964
H        3.311027    1.559473    1.032055

39
Pd-C-t_082, G=-1125.888053 a.u.
C       -4.826578   -0.580857   -0.747139
C       -3.973917   -1.560218   -1.163851
C       -2.615103   -1.760297   -0.754026
C       -4.537427    0.465723    0.188517
C       -1.758876   -0.914386   -0.107036
C       -3.334343    0.909027    0.648500
C       -1.980825    0.485843    0.286917
H       -5.852343   -0.628382   -1.103216
H       -4.373943   -2.324914   -1.824283
H       -2.203275   -2.731072   -1.020945
H       -5.408055    0.997116    0.567019
H       -3.375658    1.728257    1.359960
N       -0.948044    1.280885    0.401281
C       -1.161306    2.667004    0.814370
H       -1.403531    2.735306    1.884075
H       -0.245542    3.236337    0.652239
H       -1.966492    3.150736    0.248041
S       -0.102232   -1.585441    0.192995
C       -0.117549   -1.741398    2.029017
H        0.885479   -2.054869    2.325773
H       -0.361909   -0.786224    2.495223
H       -0.841869   -2.510109    2.305619
Pd       1.102745    0.479267   -0.169363
C        2.810558   -0.527736   -0.764083
C        3.505705   -1.251027    0.383132
H        3.479601    0.195560   -1.239897
H        2.447318   -1.220179   -1.532329
H        2.839935   -2.007156    0.820300
H        3.751728   -0.547487    1.189601
C        4.798493   -1.945191   -0.089704
H        4.588395   -2.681465   -0.873296
H        5.512565   -1.218346   -0.492568
H        5.282117   -2.466130    0.743648
C        1.836992    2.366914   -1.185863
C        2.381132    2.336728    0.075305
H        0.920216    2.911707   -1.393728
H        2.398729    2.031398   -2.052462
H        1.918140    2.862955    0.905810
H        3.392423    1.980749    0.244860

33
Pd-C-t_083, G=-1109.530305 a.u.
C        2.011576   -1.032199    0.107788
C        2.137316    0.362912   -0.130413
C        3.496305    0.768585   -0.324886
C        4.557533   -0.127288   -0.285618
C        4.360185   -1.491128   -0.050231
C        3.054517   -1.942419    0.149540
H        3.705549    1.814716   -0.512248
H        5.564780    0.251596   -0.443228
H        5.191938   -2.187254   -0.019984
H        2.846845   -2.991380    0.338597
N        1.065933    1.200029   -0.170343
C        1.366309    2.595948   -0.414169
H        1.859108    2.762499   -1.387343
H        0.445276    3.185533   -0.421925
H        2.021932    3.035956    0.357242
Cl       0.358056   -1.681659    0.380485
Pd      -0.917407    0.422351    0.162855
C       -2.721209   -0.570451    0.445933
C       -3.121736   -1.368396   -0.792779
H       -3.511268    0.134984    0.729545
H       -2.533509   -1.225409    1.307346
H       -2.313941   -2.053701   -1.080227
H       -3.265126   -0.692038   -1.646820
C       -4.412668   -2.179927   -0.574917
H       -4.293542   -2.896735    0.246275
H       -5.254964   -1.523699   -0.324196
H       -4.681151   -2.742902   -1.476850
C       -1.832502    2.273150    0.855627
C       -2.071791    2.140493   -0.507706
H       -1.003449    2.869670    1.223565
H       -2.596163    2.018532    1.584131
H       -1.442109    2.638486   -1.238696
H       -3.030970    1.785345   -0.871377

41
Pd-C-t_084, G=-783.838850 a.u.
C        3.530491   -0.453925    0.130932
C        2.159498   -0.216832    0.120460
C        1.629998    1.093037   -0.060136
C        2.586120    2.129016   -0.249988
C        3.954296    1.872619   -0.255447
C        4.447583    0.582359   -0.065697
H        3.901078   -1.462660    0.292170
H        2.247040    3.144714   -0.411126
H        4.642700    2.699420   -0.416434
H        5.514202    0.380015   -0.071147
C       -0.163164    2.677926   -0.161616
H       -1.242275    2.749148   -0.029051
H        0.297692    3.323080    0.603676
H        0.080383    3.115886   -1.145892
C        1.529170   -2.541446   -0.352092
H        0.731819   -3.274921   -0.196899
H        1.620104   -2.322787   -1.418397
H        2.466958   -2.995142   -0.002952
N        0.272347    1.303524   -0.031149
N        1.199194   -1.301464    0.374041
C        1.131577   -1.569603    1.832730
H        0.368831   -2.326954    2.039122
H        2.099877   -1.927948    2.211178
H        0.866451   -0.646125    2.350835
Pd      -0.860698   -0.399227   -0.207189
C       -2.619065    0.630354   -0.531321
C       -3.245703    1.111923    0.776959
H       -3.320743   -0.020368   -1.067607
H       -2.360702    1.461559   -1.194504
H       -2.523144    1.703768    1.352056
H       -3.501735    0.250527    1.408800
C       -4.514186    1.952791    0.542867
H       -4.289147    2.851063   -0.044928
H       -5.273762    1.381026   -0.004591
H       -4.957020    2.275532    1.493064
C       -1.735489   -2.149508   -1.226219
C       -2.060258   -2.241414    0.116309
H       -0.896674   -2.700625   -1.640371
H       -2.444847   -1.769025   -1.953796
H       -1.487206   -2.873538    0.789420
H       -3.033765   -1.929419    0.481364

35
Pd-C-t_085, G=-763.260395 a.u.
C        3.739974    2.103331   -0.161410
C        2.350599    1.998517   -0.252605
C        1.476684    0.897566   -0.159216
C        4.688483    1.114114    0.054928
C        1.869549   -0.518136    0.079940
C        4.424899   -0.251148    0.233866
C        3.225874   -0.943737    0.244625
H        4.125838    3.114812   -0.279443
H        1.810162    2.925138   -0.429762
H        5.730392    1.421563    0.089231
H        5.303514   -0.875767    0.391054
O        0.216921    1.158559   -0.296137
N        0.846892   -1.367742    0.129535
C        1.092593   -2.777533    0.361713
H        1.590565   -2.964785    1.325939
H        0.139312   -3.313217    0.376676
H        1.714087   -3.232484   -0.425453
H        3.340846   -2.009471    0.408492
Pd      -1.098977   -0.431142   -0.156867
C       -2.685202    0.843003   -0.455650
C       -2.799222    1.843204    0.690668
H       -3.622920    0.291550   -0.601626
H       -2.422906    1.342880   -1.397112
H       -1.829380    2.330880    0.843071
H       -3.039706    1.320003    1.627053
C       -3.872116    2.916045    0.428531
H       -3.642644    3.486807   -0.479411
H       -4.863329    2.464636    0.295646
H       -3.935457    3.624585    1.263607
C       -2.321648   -2.144509   -0.729593
C       -2.459206   -1.942762    0.635533
H       -1.623363   -2.879955   -1.119869
H       -3.074973   -1.792092   -1.427482
H       -1.873102   -2.516223    1.348706
H       -3.325184   -1.428346    1.040928

37
Pd-C-t_086, G=-764.417487 a.u.
C        2.811235   -1.934807    0.104575
C        1.824857   -0.962414    0.078664
C        2.097141    0.419531   -0.144453
C        3.468849    0.740092   -0.325948
C        4.465224   -0.235116   -0.297245
C        4.153793   -1.574973   -0.085143
H        2.560581   -2.975929    0.272832
H        3.748720    1.773161   -0.495824
H        5.500160    0.065254   -0.444002
H        4.926256   -2.337158   -0.061456
C        1.423394    2.702747   -0.375942
H        0.523848    3.327129   -0.366889
H        2.095251    3.092833    0.409362
H        1.926361    2.880091   -1.342679
C        0.119655   -2.613158    0.597496
H       -0.957077   -2.637507    0.752413
H        0.389651   -3.285189   -0.224305
H        0.634985   -2.921473    1.513592
N        1.069485    1.316766   -0.177790
O        0.458899   -1.265862    0.271788
Pd      -0.855467    0.502639    0.158342
C       -2.637909   -0.530656    0.411963
C       -3.026357   -1.292301   -0.855096
H       -3.453586    0.134309    0.722761
H       -2.441618   -1.211799    1.253670
H       -2.186181   -1.908418   -1.204888
H       -3.231079   -0.580584   -1.666554
C       -4.258300   -2.195488   -0.659738
H       -4.076516   -2.950950    0.114754
H       -5.131164   -1.608596   -0.349110
H       -4.518157   -2.720544   -1.586982
C       -1.782793    2.295670    0.921332
C       -2.026827    2.203638   -0.449460
H       -0.965166    2.899640    1.302813
H       -2.544034    2.014945    1.642879
H       -1.411278    2.743146   -1.162936
H       -2.987819    1.859177   -0.819006

41
Pd-C-t_087, G=-1070.473588 a.u.
C        3.595508    0.067608    0.342497
C        2.214963    0.084663    0.114845
C        1.506267    1.304276   -0.132636
C        2.307140    2.488382   -0.118266
C        3.675226    2.444693    0.115303
C        4.346909    1.238886    0.347473
H        4.093108   -0.884672    0.520982
H        1.846989    3.453658   -0.283700
H        4.231993    3.379660    0.117959
H        5.417022    1.216747    0.529020
C       -0.390358    2.622225   -0.718927
H       -1.438612    2.539867   -0.995098
H       -0.324812    3.343118    0.113800
H        0.136065    3.069673   -1.577540
C        1.963534   -2.522301   -1.194610
H        1.448209   -3.489493   -1.209527
H        1.852108   -2.052519   -2.176175
H        3.028774   -2.695207   -1.006398
N        0.154018    1.319233   -0.378305
C        1.600395   -2.325125    1.658556
H        1.073852   -3.286166    1.676798
H        2.674039   -2.514536    1.765040
H        1.264056   -1.726325    2.510004
P        1.216729   -1.414620    0.090642
Pd      -0.996054   -0.433005   -0.211103
C       -2.826953    0.573428   -0.392547
C       -3.191714    1.371374    0.858157
H       -3.607799   -0.170018   -0.602656
H       -2.741082    1.210609   -1.279882
H       -2.392665    2.080268    1.103582
H       -3.269264    0.694009    1.720612
C       -4.518342    2.138717    0.709705
H       -4.464659    2.862080   -0.113280
H       -5.350054    1.455877    0.495189
H       -4.764721    2.690405    1.625641
C       -2.030803   -2.320907   -0.775870
C       -2.173661   -2.145830    0.588428
H       -1.268081   -2.979279   -1.180672
H       -2.817834   -2.032043   -1.465145
H       -1.526107   -2.662561    1.290476
H       -3.079756   -1.720779    1.007559

35
Pd-C-t_088, G=-1086.237347 a.u.
C       -4.512535    0.511426    0.509055
C       -4.971989   -0.757432    0.101430
C       -4.174209   -1.816658   -0.273085
C       -3.237575    1.029625    0.536495
C       -2.768585   -1.889360   -0.333995
C       -1.952532    0.492556    0.148612
C       -1.763261   -0.946281   -0.131076
H       -5.286524    1.197012    0.851270
H       -6.047235   -0.916539    0.113976
H       -4.686452   -2.740861   -0.534189
H       -3.194256    2.043727    0.915626
H       -2.389008   -2.874076   -0.597672
S       -0.136653   -1.569172   -0.264233
N       -0.883414    1.273320    0.084256
C       -1.044163    2.701208    0.317084
H       -1.295594    2.929782    1.364568
H       -0.108880    3.214535    0.090233
H       -1.824348    3.143600   -0.318767
Pd       1.122800    0.388127   -0.198519
C        2.848025   -0.749070   -0.429404
C        3.271216   -1.446558    0.862705
H        3.646370   -0.088542   -0.791493
H        2.634271   -1.477507   -1.219769
H        2.464669   -2.101633    1.213371
H        3.430412   -0.706510    1.659835
C        4.557019   -2.274480    0.686651
H        4.422330   -3.052510   -0.074548
H        5.396882   -1.643071    0.370209
H        4.842970   -2.767829    1.623891
C        2.211034    2.210318   -0.920751
C        2.407441    2.122038    0.439814
H        1.434488    2.841903   -1.342870
H        2.955013    1.847845   -1.622687
H        1.795664    2.684358    1.139195
H        3.311461    1.682028    0.848451

37
Pd-C-t_089, G=-1087.416369 a.u.
C       -1.981133   -0.932034   -0.225148
C       -2.155996    0.449391    0.105177
C       -3.517173    0.886999    0.123987
C       -4.567802    0.029023   -0.175106
C       -4.355264   -1.314472   -0.507778
C       -3.042960   -1.783951   -0.528245
H       -3.739660    1.919486    0.366532
H       -5.582352    0.422036   -0.154946
H       -5.183732   -1.971539   -0.752278
H       -2.833205   -2.819701   -0.786185
N       -1.085511    1.239103    0.381188
C       -1.375800    2.606324    0.757436
H       -2.035458    2.669245    1.639298
H       -0.451526    3.128754    1.021881
H       -1.862723    3.189937   -0.045543
S       -0.322900   -1.605676   -0.205582
C       -0.213197   -2.191336    1.541391
H       -0.914729   -3.019548    1.664862
H        0.806159   -2.537802    1.725371
H       -0.465669   -1.374363    2.218606
Pd       0.875819    0.484180   -0.136838
C        2.659375   -0.435955   -0.719456
C        3.395443   -1.170255    0.400650
H        3.310070    0.332162   -1.157563
H        2.383545   -1.128138   -1.524558
H        2.758526   -1.961076    0.818679
H        3.609243   -0.483896    1.232254
C        4.715716   -1.804495   -0.073601
H        4.537430   -2.527925   -0.878268
H        5.402350   -1.041571   -0.460512
H        5.223485   -2.329245    0.745162
C        1.638151    2.472007   -0.823035
C        2.105437    2.258859    0.454862
H        0.731054    3.039382   -1.003596
H        2.259295    2.267888   -1.689751
H        1.585878    2.661221    1.319452
H        3.110528    1.888889    0.629834

37
Pd-C-t_090, G=-1149.211014 a.u.
C       -1.915668   -1.156141    0.011412
C       -2.196773    0.210549    0.154529
C       -3.508467    0.611597   -0.134619
C       -4.475929   -0.307750   -0.544085
C       -4.160365   -1.659020   -0.665005
C       -2.863609   -2.091472   -0.383932
H       -3.787764    1.654007   -0.039236
H       -5.480034    0.040837   -0.763532
H       -4.908830   -2.377617   -0.982446
H       -2.589013   -3.136233   -0.481659
N       -1.171836    1.141837    0.609799
C       -1.067539    1.102009    2.099887
H       -0.250525    1.755315    2.417866
H       -2.001827    1.444487    2.563948
H       -0.858254    0.085228    2.435353
C       -1.428275    2.535909    0.182238
H       -0.561222    3.146871    0.442627
H       -1.586172    2.570663   -0.897755
H       -2.299323    2.972998    0.686511
Cl      -0.269152   -1.767654    0.330814
Pd       0.996880    0.387595   -0.175009
C        2.716685   -0.632078   -0.661424
C        3.317778   -1.240877    0.593608
H        3.416576    0.028370   -1.179078
H        2.325829   -1.373923   -1.368353
H        2.584378   -1.865331    1.119255
H        3.625631   -0.453617    1.293103
C        4.546717   -2.109102    0.239478
H        4.272478   -2.930461   -0.430811
H        5.324813   -1.513839   -0.249894
H        4.972584   -2.541461    1.150635
C        1.661347    2.080260   -1.433897
C        2.177793    2.254036   -0.160696
H        0.744432    2.576764   -1.738964
H        2.265115    1.668007   -2.236781
H        1.685773    2.900345    0.561649
H        3.205140    1.988927    0.070589

37
Pd-C-t_091, G=-788.850961 a.u.
C        1.687661    1.206737    0.068719
C        2.104267   -0.122033    0.179315
C        3.434445   -0.390081   -0.165652
C        4.279802    0.636755   -0.596106
C        3.820223    1.950677   -0.679678
C        2.496145    2.246869   -0.343275
H        3.820936   -1.400626   -0.101210
H        5.305759    0.402352   -0.860850
H        4.480270    2.745421   -1.011114
H        2.094679    3.252763   -0.403905
N        1.157509   -1.119293    0.655678
C        1.031925   -1.045981    2.141769
H        0.269034   -1.756421    2.471608
H        1.985327   -1.291408    2.627882
H        0.733767   -0.038525    2.438770
C        1.507280   -2.498272    0.253374
H        0.687847   -3.163690    0.536029
H        1.653305   -2.543360   -0.828130
H        2.415869   -2.858283    0.753055
F        0.361890    1.493347    0.374145
Pd      -0.970985   -0.393551   -0.151976
C       -2.616357    0.721329   -0.614753
C       -2.989558    1.448550    0.662810
H       -3.433066    0.123874   -1.026739
H       -2.202049    1.375465   -1.393854
H       -2.106355    1.920946    1.114637
H       -3.399273    0.745229    1.397932
C       -4.037401    2.551949    0.378188
H       -3.647083    3.296770   -0.322958
H       -4.952185    2.126230   -0.046469
H       -4.299235    3.063493    1.309745
C       -1.616225   -1.936997   -1.569416
C       -2.155964   -2.220730   -0.320220
H       -0.700394   -2.417063   -1.904163
H       -2.210514   -1.458397   -2.342450
H       -1.678342   -2.936799    0.344043
H       -3.190009   -1.982350   -0.088479

39
Pd-C-t_092, G=-802.919570 a.u.
C        3.623608    2.279097   -0.263751
C        2.295013    2.154340    0.053639
C        1.447747    0.994540    0.159472
C        4.569914    1.269656   -0.572687
C        1.941199   -0.386890    0.195097
C        4.368836   -0.088124   -0.533526
C        3.208232   -0.808947   -0.144833
H        3.995472    3.299760   -0.315273
H        1.733459    3.073517    0.199928
H        5.560765    1.612411   -0.857849
H        5.222197   -0.711134   -0.788589
O        0.199841    1.223822    0.256177
N        0.935067   -1.343780    0.600386
C        0.716206   -1.272304    2.076917
H        0.488979   -0.247045    2.372057
H       -0.130520   -1.910044    2.341102
H        1.608131   -1.618174    2.616628
H        3.369425   -1.881134   -0.109129
C        1.159526   -2.741482    0.189433
H        0.256419   -3.311821    0.420544
H        1.342436   -2.789368   -0.886619
H        1.994711   -3.216082    0.723445
Pd      -1.151236   -0.373341   -0.195189
C       -2.624845    0.978106   -0.628808
C       -3.033828    1.700296    0.642496
H       -3.463321    0.481797   -1.125409
H       -2.098471    1.624893   -1.340425
H       -2.149691    2.115917    1.139078
H       -3.507112    1.002770    1.345255
C       -4.021557    2.844480    0.326322
H       -3.570266    3.582350   -0.345867
H       -4.933197    2.465180   -0.148172
H       -4.309904    3.358734    1.249131
C       -2.129576   -1.912237   -1.428989
C       -2.643788   -1.994337   -0.147156
H       -1.329126   -2.572092   -1.754516
H       -2.664272   -1.395272   -2.220331
H       -2.263110   -2.725015    0.562916
H       -3.600454   -1.547713    0.106922

37
Pd-C-t_093, G=-764.455877 a.u.
C        3.670734    2.222257   -0.068319
C        2.297423    2.315777   -0.250076
C        1.466532    1.170841   -0.183552
C        2.092935   -0.072865    0.074410
C        3.477596   -0.154133    0.252538
C        4.276824    0.985299    0.185285
H        4.278979    3.122143   -0.124522
H        1.817807    3.269960   -0.447956
H        3.941111   -1.118997    0.446218
H        5.350754    0.910315    0.327741
O        0.161274    1.301734   -0.364173
N        1.242796   -1.274931    0.133720
C        1.581595   -2.210962   -0.960824
H        2.617227   -2.571832   -0.883497
H        0.913431   -3.077595   -0.924932
H        1.457797   -1.701926   -1.919204
C        1.355848   -1.952301    1.442687
H        2.374970   -2.318707    1.631932
H        1.082330   -1.251425    2.234555
H        0.675960   -2.810358    1.469951
Pd      -0.921138   -0.408575   -0.167115
C       -2.578731    0.756143   -0.495523
C       -2.794606    1.737994    0.648848
H       -3.458891    0.123892   -0.666611
H       -2.315777    1.271976   -1.425672
H       -1.865591    2.291739    0.820615
H       -3.023184    1.196895    1.578011
C       -3.936888    2.727326    0.352647
H       -3.722953    3.314957   -0.548067
H       -4.888438    2.204978    0.192080
H       -4.075248    3.427700    1.185276
C       -2.041826   -2.242340   -0.631772
C       -2.197399   -1.966355    0.715813
H       -1.314021   -2.973506   -0.972463
H       -2.802948   -1.966592   -1.355416
H       -1.595005   -2.472654    1.465084
H       -3.085940   -1.465956    1.088527

41
Pd-C-t_094, G=-804.107425 a.u.
C        2.620881    2.071435   -0.409126
C        1.726642    1.094154    0.017082
C        2.135497   -0.244119    0.179093
C        3.462676   -0.570484   -0.105120
C        4.364994    0.402947   -0.542883
C        3.945139    1.720002   -0.689466
H        2.303615    3.098353   -0.541151
H        3.807910   -1.590828    0.014009
H        5.390357    0.123920   -0.762179
H        4.636369    2.484773   -1.028728
C        1.023561   -1.134972    2.138733
H        0.239907   -1.823158    2.467957
H        1.967117   -1.403601    2.631797
H        0.750095   -0.118516    2.426466
C       -0.023111    2.751927    0.341355
H       -1.051398    2.753433    0.698043
H        0.611721    3.299380    1.042852
H        0.029486    3.203228   -0.653828
N        1.159897   -1.220189    0.655194
C        1.483702   -2.610569    0.271527
H        2.367634   -2.990914    0.799082
H        0.640729   -3.253806    0.535853
H        1.661218   -2.667201   -0.804493
O        0.384251    1.370323    0.298545
Pd      -0.901021   -0.442455   -0.176370
C       -2.590869    0.606654   -0.674412
C       -3.348452    0.972300    0.593776
H       -3.213422    0.051522   -1.380981
H       -2.159925    1.474879   -1.189750
H       -2.672126    1.397894    1.349010
H       -3.787196    0.074741    1.045898
C       -4.471015    1.991433    0.301416
H       -4.067636    2.923138   -0.110624
H       -5.190592    1.588190   -0.418870
H       -5.012130    2.233363    1.221927
C       -1.501790   -2.065774   -1.527582
C       -2.092113   -2.278127   -0.289948
H       -0.573154   -2.561342   -1.796915
H       -2.058126   -1.627271   -2.350418
H       -1.649024   -2.959257    0.432090
H       -3.132207   -2.020105   -0.115420

45
Pd-C-t_095, G=-1110.154760 a.u.
C       -1.760321   -1.181783   -0.090984
C       -2.245715    0.106372    0.186132
C       -3.618865    0.285542    0.428962
C       -4.503695   -0.786714    0.396509
C       -4.017121   -2.063223    0.110359
C       -2.659690   -2.257136   -0.133399
H       -4.000422    1.279082    0.647628
H       -5.560341   -0.629857    0.589296
H       -4.692898   -2.912231    0.074554
H       -2.312367   -3.258883   -0.360847
N       -0.323466   -1.435429   -0.374127
P       -1.093276    1.524902    0.212401
C        0.179300   -2.522825    0.516005
H       -0.358355   -3.462170    0.349831
H        1.234372   -2.696233    0.310859
H        0.054499   -2.221712    1.557936
C       -0.186991   -1.849894   -1.806149
H        0.863791   -2.031288   -2.034821
H       -0.755883   -2.765773   -2.006360
H       -0.563538   -1.051745   -2.448708
C       -1.364478    2.331869    1.853311
H       -0.761860    3.244304    1.914269
H       -2.414603    2.599699    2.008025
H       -1.049498    1.655996    2.653485
C       -1.811612    2.743660   -0.977995
H       -2.845276    3.000069   -0.724753
H       -1.215326    3.662370   -0.963050
H       -1.788708    2.331045   -1.990828
Pd       1.059091    0.416832   -0.190153
C        2.826203   -0.699743   -0.350766
C        3.378099   -1.048790    1.029477
H        3.557507   -0.133805   -0.936997
H        2.563094   -1.594298   -0.926251
H        2.604734   -1.508492    1.658889
H        3.693915   -0.139630    1.556146
C        4.579544   -2.011850    0.938908
H        4.295500   -2.959532    0.466957
H        5.392057   -1.574422    0.348330
H        4.969715   -2.235875    1.937657
C        2.113024    2.142269   -1.176738
C        2.386389    2.197306    0.173853
H        1.312576    2.731435   -1.614494
H        2.817240    1.704844   -1.877108
H        1.820974    2.845637    0.836605
H        3.319900    1.811298    0.568759

39
Pd-C-t_096, G=-1125.886588 a.u.
C        3.977173    2.031739   -0.056069
C        2.699852    1.916783   -0.562771
C        1.706747    0.897220   -0.429257
C        4.681564    1.141009    0.781623
C        1.981170   -0.443402    0.058796
C        4.265566   -0.112379    1.170187
C        3.098562   -0.817232    0.790429
H        4.488735    2.960100   -0.298057
H        2.348306    2.784335   -1.116095
H        5.651897    1.474152    1.139586
H        4.945772   -0.672904    1.806271
N        0.973293   -1.440901   -0.236903
C        0.999761   -2.656824    0.601060
H        0.961453   -2.385874    1.658555
H        0.118810   -3.253469    0.358121
H        1.880457   -3.286628    0.413227
H        3.101962   -1.841512    1.142944
C        1.049048   -1.835480   -1.679788
H        0.204094   -2.486630   -1.911896
H        0.991503   -0.953671   -2.317449
H        1.985048   -2.374223   -1.878542
S        0.133211    1.388156   -0.917782
Pd      -1.240314   -0.387789   -0.135329
C       -2.887845    0.857150   -0.275018
C       -2.926694    1.865379    0.862925
H       -3.771213    0.212306   -0.284948
H       -2.783273    1.329720   -1.257085
H       -2.016333    2.475907    0.863294
H       -2.962966    1.351040    1.831921
C       -4.156783    2.788181    0.735744
H       -4.135727    3.348931   -0.205129
H       -5.090704    2.215944    0.768003
H       -4.175166    3.510265    1.559037
C       -2.584428   -2.218245   -0.139837
C       -2.451893   -1.797943    1.161524
H       -1.969249   -3.020561   -0.539863
H       -3.442449   -1.942060   -0.744725
H       -1.727578   -2.254039    1.831225
H       -3.204179   -1.172767    1.632297

37
Pd-C-t_097, G=-1087.442126 a.u.
C        1.791040    1.158045   -0.182577
C        2.195168   -0.157308    0.118360
C        3.512227   -0.410951    0.519106
C        4.438600    0.623709    0.643710
C        4.046826    1.929864    0.344835
C        2.742687    2.188680   -0.064499
H        3.828559   -1.425946    0.738764
H        5.452290    0.407843    0.968683
H        4.754666    2.749552    0.437031
H        2.433219    3.205442   -0.288713
N        1.241902   -1.263730   -0.067147
C        1.352250   -2.292219    0.985270
H        0.557701   -3.030819    0.848657
H        2.309445   -2.831437    0.954767
H        1.241945   -1.821581    1.964872
C        1.472983   -1.873621   -1.402177
H        0.738465   -2.664276   -1.580171
H        1.357699   -1.104760   -2.168251
H        2.483117   -2.304095   -1.469115
S        0.150410    1.579155   -0.710590
Pd      -0.968920   -0.396069   -0.164437
C       -2.744568    0.642023   -0.424682
C       -3.100520    1.543566    0.753645
H       -3.524251   -0.110036   -0.600677
H       -2.616065    1.221576   -1.344723
H       -2.297832    2.271926    0.912010
H       -3.171835    0.955491    1.679313
C       -4.431241    2.284907    0.529337
H       -4.383241    2.916795   -0.365610
H       -5.263704    1.582373    0.396366
H       -4.670595    2.930532    1.383114
C       -2.028607   -2.386078   -0.280533
C       -2.116431   -1.934472    1.017263
H       -1.273677   -3.109990   -0.574810
H       -2.837185   -2.237132   -0.989275
H       -1.430645   -2.282963    1.784257
H       -3.000116   -1.416537    1.374710

41
Pd-C-t_098, G=-1127.099772 a.u.
C        1.952733    0.973048   -0.284674
C        2.228318   -0.342701    0.125597
C        3.569161   -0.744501    0.192107
C        4.602228    0.125656   -0.154870
C        4.316425    1.423676   -0.576755
C        2.990234    1.842822   -0.644686
H        3.820800   -1.747140    0.519262
H        5.630568   -0.217668   -0.098321
H        5.115000    2.101180   -0.861473
H        2.751520    2.843692   -0.992259
N        1.150047   -1.260596    0.510458
C        1.041246   -1.310130    1.996017
H        0.210943   -1.963322    2.276677
H        1.964378   -1.693890    2.450910
H        0.850476   -0.308178    2.385494
C        1.381774   -2.630144   -0.012835
H        0.511270   -3.248450    0.216279
H        1.525711   -2.588804   -1.094450
H        2.253316   -3.113096    0.444955
S        0.275393    1.608739   -0.425555
C        0.122143    2.615636    1.109102
H        0.879655    3.401541    1.078420
H       -0.870428    3.070466    1.092509
H        0.243068    2.005474    2.005036
Pd      -0.988580   -0.437046   -0.213329
C       -2.750518    0.563381   -0.658600
C       -3.417430    1.067669    0.614312
H       -3.396238   -0.129259   -1.204929
H       -2.462246    1.373372   -1.335548
H       -2.736769    1.712496    1.184339
H       -3.672910    0.229440    1.274719
C       -4.701416    1.860407    0.290128
H       -4.482642    2.732442   -0.335854
H       -5.427310    1.236543   -0.242515
H       -5.173165    2.214454    1.212850
C       -1.830466   -2.303566   -1.211764
C       -2.208934   -2.320220    0.109051
H       -0.949328   -2.837143   -1.555353
H       -2.494711   -1.941150   -1.989579
H       -1.652774   -2.890517    0.848479
H       -3.193087   -1.980198    0.416417

31
Pd-C-t_099, G=-1128.615025 a.u.
C        3.813566    1.972283   -0.277672
C        4.837844    1.017458   -0.048440
C        4.681947   -0.325090    0.195310
C        2.452965    1.807470   -0.315371
C        3.478910   -1.071538    0.275791
C        1.610686    0.644568   -0.142102
C        2.171581   -0.671700    0.134164
H        4.159023    2.988769   -0.450287
H        5.855697    1.397247   -0.069037
H        5.587051   -0.905973    0.349274
H        1.856629    2.694659   -0.511641
H        3.616771   -2.129440    0.482540
O        0.365560    0.843230   -0.244604
Cl       0.987370   -1.970185    0.321266
Pd      -1.314245   -0.494955   -0.122397
C       -2.561908    1.082297   -0.483329
C       -2.552841    2.009640    0.713900
H       -3.555058    0.702200   -0.733808
H       -2.076623    1.502969   -1.370668
H       -1.523877    2.285459    0.969261
H       -2.990186    1.515626    1.589762
C       -3.359618    3.290722    0.399466
H       -2.930720    3.832084   -0.450504
H       -4.403570    3.057964    0.164211
H       -3.349328    3.957897    1.267506
C       -2.815607   -1.962934   -0.790085
C       -3.003081   -1.731632    0.561819
H       -2.231475   -2.812214   -1.137390
H       -3.437701   -1.481277   -1.539058
H       -2.575106   -2.396641    1.308565
H       -3.782674   -1.063350    0.916127

31
Pd-C-t_100, G=-768.257737 a.u.
C        3.920561    1.746369   -0.241539
C        4.865768    0.718495    0.011764
C        4.614717   -0.610969    0.259512
C        2.548725    1.694005   -0.306869
C        3.359588   -1.264373    0.320057
C        1.635659    0.594527   -0.142228
C        2.107185   -0.744892    0.148658
H        4.349356    2.731132   -0.411478
H        5.908191    1.024712    0.008223
H        5.475158   -1.251070    0.432232
H        2.027058    2.623664   -0.518766
H        3.375457   -2.330763    0.531997
O        0.394418    0.829871   -0.258709
F        1.094341   -1.646433    0.271917
Pd      -1.223327   -0.572727   -0.094575
C       -2.538834    0.934761   -0.495769
C       -2.558246    1.903716    0.666148
H       -3.512972    0.492880   -0.717518
H       -2.081094    1.340236   -1.404290
H       -1.540971    2.239328    0.894086
H       -2.960249    1.422979    1.565806
C       -3.432547    3.129907    0.312646
H       -3.041007    3.658528   -0.562839
H       -4.466391    2.836931    0.101596
H       -3.444234    3.829240    1.154869
C       -2.630036   -2.152237   -0.692662
C       -2.818931   -1.886449    0.652830
H       -1.992567   -2.972449   -1.016595
H       -3.291805   -1.742201   -1.450492
H       -2.337952   -2.494668    1.416084
H       -3.639005   -1.261243    0.994689

35
Pd-C-t_101, G=-783.515526 a.u.
C        3.742042    2.114708   -0.222135
C        4.744194    1.142502   -0.007442
C        4.553607   -0.205097    0.195519
C        2.376142    1.965384   -0.281633
C        3.347407   -0.942992    0.240902
C        1.529268    0.815131   -0.151686
C        2.035834   -0.538136    0.096460
H        4.100077    3.131988   -0.362001
H        5.769977    1.499867   -0.002655
H        5.449322   -0.802375    0.344333
H        1.792530    2.864508   -0.460476
H        3.497314   -2.001656    0.419364
O        1.011078   -1.436956    0.179514
O        0.278991    1.020130   -0.262637
C        1.276653   -2.828856    0.430532
H        1.878393   -3.258607   -0.375819
H        1.774461   -2.958310    1.396118
H        0.300104   -3.310661    0.455402
Pd      -1.238059   -0.456634   -0.146118
C       -2.647519    0.984878   -0.462229
C       -2.702055    1.909703    0.737000
H       -3.605298    0.509040   -0.687052
H       -2.235746    1.457411   -1.360554
H       -1.700129    2.290032    0.963179
H       -3.059798    1.372327    1.623688
C       -3.646255    3.099118    0.450290
H       -3.300019    3.682655   -0.409471
H       -4.666693    2.759222    0.243179
H       -3.681547    3.764101    1.319422
C       -2.597480   -2.057045   -0.797136
C       -2.774341   -1.861434    0.561834
H       -1.946962   -2.844268   -1.172244
H       -3.282558   -1.632078   -1.524993
H       -2.270977   -2.492096    1.291472
H       -3.607292   -1.278512    0.943877

33
Pd-C-t_102, G=-1010.961738 a.u.
C       -3.665332   -2.345876   -0.172075
C       -2.304015   -2.399764   -0.200832
C       -1.526805   -1.188082   -0.115048
C       -2.260971    0.099415    0.053812
C       -3.700992    0.079969    0.064584
C       -4.376998   -1.097126   -0.042696
H       -4.240476   -3.264031   -0.252280
H       -1.761565   -3.332885   -0.307294
H       -4.245073    1.012665    0.168846
H       -5.462025   -1.109494   -0.027771
O       -0.265940   -1.245941   -0.192312
C       -2.337155    2.953176    0.413629
H       -2.973469    2.882233    1.303319
H       -1.705378    3.839618    0.511284
H       -2.974728    3.069890   -0.469762
P       -1.257117    1.465245    0.265952
Pd       1.060733    0.472339   -0.103744
C        2.574215   -0.866983   -0.508597
C        2.776941   -1.737223    0.716288
H        3.472961   -0.325308   -0.813332
H        2.140132   -1.402812   -1.359283
H        1.822619   -2.173166    1.032426
H        3.163938   -1.143639    1.553846
C        3.772183   -2.879553    0.405784
H        3.400185   -3.519359   -0.401339
H        4.750124   -2.486811    0.107752
H        3.913302   -3.501592    1.295793
C        2.296081    2.169445   -0.903149
C        2.564338    2.034685    0.442728
H        1.568378    2.892404   -1.261466
H        2.950092    1.740978   -1.656732
H        2.059357    2.651303    1.181459
H        3.443228    1.498740    0.789416

39
Pd-C-t_103, G=-1089.554452 a.u.
C        3.477870    2.619232   -0.247421
C        2.137427    2.352441   -0.299342
C        1.399908    1.108797   -0.173837
C        4.571136    1.730391   -0.048794
C        2.021193   -0.192520    0.053492
C        4.515947    0.373706    0.140569
C        3.364729   -0.463028    0.183436
H        3.749623    3.664192   -0.377444
H        1.471875    3.195908   -0.463954
H        5.557802    2.186453   -0.048200
H        5.463794   -0.140484    0.276901
O        0.139741    1.230303   -0.277685
C        1.227628   -2.402058    1.794568
H        0.995663   -1.713056    2.611887
H        0.608514   -3.297215    1.916625
H        2.279525   -2.698538    1.862756
H        3.615217   -1.509283    0.350649
C        1.441135   -2.831595   -1.065083
H        0.825862   -3.736051   -1.009526
H        1.347423   -2.416081   -2.072650
H        2.484151   -3.114647   -0.889397
P        0.807848   -1.612133    0.174398
Pd      -1.328502   -0.339140   -0.175513
C       -2.754779    1.129102   -0.475460
C       -2.846456    2.012238    0.758246
H       -3.716210    0.682834   -0.746818
H       -2.331875    1.651764   -1.341360
H       -1.848656    2.374507    1.032884
H       -3.228302    1.438994    1.613418
C       -3.771821    3.222789    0.513737
H       -3.401379    3.842822   -0.310148
H       -4.789006    2.901612    0.263499
H       -3.826760    3.848733    1.411070
C       -2.762930   -1.889970   -0.878096
C       -2.952277   -1.712548    0.478180
H       -2.146245   -2.700065   -1.256716
H       -3.404540   -1.401761   -1.605378
H       -2.491304   -2.380097    1.200708
H       -3.751984   -1.082381    0.855137

29
Pd-C-t_104, G=-1027.910590 a.u.
C        1.767492    0.868779   -0.149878
C        2.290567   -0.532027    0.143556
C        3.712484   -0.718702    0.217279
C        4.552684    0.342715    0.063478
C        4.055058    1.685614   -0.186752
C        2.727946    1.947914   -0.284737
H        4.092703   -1.716305    0.410158
H        5.626311    0.195622    0.131190
H        4.777482    2.488609   -0.299766
H        2.336839    2.940645   -0.479322
O        0.548140    1.083013   -0.283350
S        1.221557   -1.778929    0.384513
Pd      -0.982437   -0.485497   -0.074296
C       -2.438306    0.890659   -0.513837
C       -2.524538    1.849341    0.658771
H       -3.385378    0.393780   -0.737419
H       -2.024468    1.343906   -1.422214
H       -1.531826    2.246025    0.904373
H       -2.903728    1.335520    1.550631
C       -3.462477    3.032415    0.320936
H       -3.094278    3.595033   -0.543316
H       -4.475720    2.683589    0.096002
H       -3.519805    3.716110    1.174138
C       -2.270745   -2.139725   -0.851283
C       -2.529628   -1.974095    0.495624
H       -1.564494   -2.889241   -1.199031
H       -2.917566   -1.707383   -1.609028
H       -2.040907   -2.597060    1.240639
H       -3.396298   -1.414551    0.836198

31
Pd-C-t_105, G=-1066.845929 a.u.
C        3.810287    1.957831   -0.215618
C        4.786501    0.982793    0.019259
C        4.558534   -0.370021    0.238002
C        2.434189    1.825121   -0.286667
C        3.351887   -1.075973    0.278484
C        1.567992    0.698720   -0.151779
C        2.013305   -0.679041    0.117640
H        4.180522    2.970442   -0.365504
H        5.820619    1.317706    0.031598
H        5.444208   -0.980459    0.404103
H        1.871729    2.734707   -0.482774
H        3.462241   -2.140565    0.471253
O        0.318382    0.960441   -0.284299
S        0.807490   -1.918072    0.250822
Pd      -1.179307   -0.494652   -0.132973
C       -2.588955    0.977259   -0.480748
C       -2.611115    1.984159    0.662866
H       -3.578723    0.537216   -0.655005
H       -2.232118    1.431396   -1.413865
H       -1.593207    2.348318    0.845468
H       -2.943102    1.496927    1.590386
C       -3.533131    3.183056    0.371111
H       -3.207550    3.719223   -0.528460
H       -4.568370    2.858678    0.208253
H       -3.531650    3.894653    1.206018
C       -2.600846   -2.059407   -0.695792
C       -2.737494   -1.809481    0.660806
H       -1.990279   -2.883814   -1.052553
H       -3.286402   -1.625598   -1.417700
H       -2.237918   -2.433746    1.396025
H       -3.535708   -1.175555    1.035386

35
Pd-C-t_106, G=-1106.496872 a.u.
C        3.722848    2.201730   -0.168534
C        4.737531    1.216205   -0.320551
C        4.579718   -0.145972   -0.324979
C        2.368759    2.047761   -0.045264
C        3.379766   -0.893999   -0.169544
C        1.530942    0.863893   -0.036809
C        2.070154   -0.493686   -0.018939
H        4.075195    3.230515   -0.163030
H        5.750011    1.593614   -0.437701
H        5.478405   -0.744320   -0.448099
H        1.774762    2.953943    0.041756
H        3.528464   -1.971458   -0.175442
O        0.284102    1.086569   -0.021458
S        0.870993   -1.841970    0.172032
C        0.903849   -2.061903    2.001894
H        0.596628   -1.146962    2.511407
H        0.197391   -2.865063    2.225759
H        1.904598   -2.363959    2.316826
Pd      -1.261751   -0.389103   -0.248269
C       -2.612276    1.135079   -0.496455
C       -2.789383    1.867977    0.821316
H       -3.551831    0.745052   -0.897426
H       -2.100865    1.735446   -1.257541
H       -1.812582    2.169598    1.216972
H       -3.255273    1.211228    1.567027
C       -3.669275    3.123555    0.636998
H       -3.217405    3.822321   -0.075434
H       -4.666539    2.860472    0.267889
H       -3.789491    3.644177    1.592968
C       -2.578902   -1.799985   -1.332312
C       -2.928111   -1.823924    0.005200
H       -1.904072   -2.543824   -1.748025
H       -3.142238   -1.214236   -2.052718
H       -2.545472   -2.596144    0.667741
H       -3.781586   -1.263093    0.374480

29
Pd-C-t_107, G=-1090.150698 a.u.
C       -2.109762   -0.830924   -0.090629
C       -2.117396    0.563207    0.159777
C       -3.415928    1.101952    0.381542
C       -4.557833    0.313696    0.351199
C       -4.485566   -1.063176    0.098171
C       -3.237564   -1.641754   -0.126123
H       -3.474159    2.168680    0.578284
H       -5.525387    0.777477    0.527729
H       -5.380874   -1.676294    0.074973
H       -3.138747   -2.704473   -0.326086
O       -1.054703    1.324719    0.194478
Cl      -0.506020   -1.606395   -0.385683
Pd       0.864395    0.475926   -0.141274
C        2.698299   -0.402311   -0.451894
C        3.084624   -1.302925    0.718127
H        3.463177    0.362462   -0.632004
H        2.560824   -0.973343   -1.380661
H        2.293694   -2.040472    0.906967
H        3.175082   -0.708066    1.637232
C        4.411293   -2.045271    0.468806
H        4.345548   -2.681542   -0.421673
H        5.236243   -1.339491    0.314307
H        4.669402   -2.684325    1.321487
C        1.608502    2.447237   -0.693457
C        1.801544    2.264953    0.669254
H        0.709569    2.936003   -1.057673
H        2.426206    2.331258   -1.398869
H        1.058036    2.617133    1.378553
H        2.777884    2.005256    1.068191

29
Pd-C-t_108, G=-729.782329 a.u.
C        1.901925    0.848374   -0.138179
C        2.071387   -0.525682    0.133392
C        3.422986   -0.912454    0.316870
C        4.465053    0.007706    0.228949
C        4.225723    1.359493   -0.044686
C        2.907726    1.787447   -0.233294
H        3.615218   -1.960251    0.529513
H        5.485870   -0.336289    0.377089
H        5.043469    2.069873   -0.111805
H        2.660381    2.822575   -0.448992
O        1.069974   -1.374887    0.211616
F        0.571410    1.286904   -0.332495
Pd      -0.835266   -0.498204   -0.105086
C       -2.592636    0.504104   -0.413182
C       -2.658890    1.672025    0.565779
H       -3.470451   -0.147416   -0.329463
H       -2.508681    0.844261   -1.456201
H       -1.724002    2.247625    0.528089
H       -2.752629    1.294900    1.593174
C       -3.836876    2.620491    0.269116
H       -3.753720    3.047909   -0.736956
H       -4.794770    2.090544    0.329697
H       -3.862550    3.448578    0.987050
C       -1.720719   -2.387234   -0.643828
C       -1.836309   -2.208205    0.733477
H       -0.882706   -2.943594   -1.054271
H       -2.566995   -2.217749   -1.303494
H       -1.087775   -2.622924    1.402825
H       -2.777128   -1.900076    1.180741

33
Pd-C-t_109, G=-745.045091 a.u.
C        2.446301    2.131516   -0.240838
C        1.570012    1.031941   -0.158896
C        2.162054   -0.236097    0.080514
C        3.535410   -0.395650    0.229571
C        4.377012    0.720242    0.142934
C        3.824291    1.978669   -0.092097
H        2.004191    3.106429   -0.424559
H        3.963863   -1.375553    0.411775
H        5.449269    0.594721    0.259489
H        4.468626    2.851554   -0.161278
O        0.260393    1.203429   -0.302870
O        1.248324   -1.298143    0.151212
C        1.747800   -2.601745    0.412325
H        0.881639   -3.265850    0.437954
H        2.432472   -2.926198   -0.380462
H        2.264297   -2.637781    1.379038
Pd      -0.898845   -0.462149   -0.158324
C       -2.506737    0.747965   -0.473859
C       -2.690356    1.713574    0.687501
H       -3.396481    0.133131   -0.652436
H       -2.222623    1.264774   -1.396432
H       -1.745527    2.236656    0.866367
H       -2.936071    1.163842    1.606239
C       -3.804092    2.738488    0.400380
H       -3.570871    3.333125   -0.490692
H       -4.769928    2.246303    0.231206
H       -3.922842    3.429365    1.243417
C       -2.002825   -2.271264   -0.705387
C       -2.158290   -2.058748    0.655886
H       -1.255384   -2.964981   -1.083318
H       -2.774698   -1.985302   -1.413612
H       -1.538637   -2.581897    1.380386
H       -3.057641   -1.599108    1.054896

37
Pd-C-t_110, G=-1051.092692 a.u.
C        3.394589    2.687817   -0.141998
C        2.016745    2.609005   -0.269449
C        1.341457    1.362605   -0.179242
C        2.137304    0.203242    0.046292
C        3.533245    0.308764    0.171788
C        4.172305    1.539018    0.080087
H        3.879671    3.658776   -0.216220
H        1.414714    3.496290   -0.441957
H        4.126180   -0.588460    0.344069
H        5.251450    1.610685    0.178558
O        0.027413    1.343579   -0.308742
C        2.011879   -2.494243   -1.086367
H        3.092289   -2.582888   -0.928065
H        1.564681   -3.492581   -1.020124
H        1.836429   -2.099971   -2.091603
C        1.739705   -2.138513    1.757937
H        2.828343   -2.237424    1.830970
H        1.388435   -1.515312    2.585540
H        1.289714   -3.133024    1.854788
P        1.226950   -1.360916    0.154175
Pd      -1.047793   -0.416595   -0.180772
C       -2.705983    0.795796   -0.489776
C       -2.932724    1.718699    0.700331
H       -3.589572    0.183140   -0.711110
H       -2.416095    1.355958   -1.385838
H       -1.998947    2.247572    0.920315
H       -3.188200    1.132350    1.595038
C       -4.052430    2.744320    0.442426
H       -3.812167    3.376906   -0.420464
H       -5.009437    2.248702    0.235867
H       -4.194590    3.399892    1.310584
C       -2.192122   -2.216703   -0.764043
C       -2.372048   -2.011234    0.591242
H       -1.463082   -2.933321   -1.130459
H       -2.930878   -1.880323   -1.485140
H       -1.787643   -2.560174    1.323906
H       -3.257872   -1.509773    0.968793

31
Pd-C-t_111, G=-1066.854267 a.u.
C        4.268025    1.564281   -0.029233
C        5.001047    0.416454    0.217450
C        4.486675   -0.881696    0.378653
C        2.880535    1.723348   -0.176002
C        3.179781   -1.320226    0.333878
C        1.820313    0.814246   -0.124297
C        1.936614   -0.636142    0.116288
H        4.840204    2.485013   -0.125533
H        6.079864    0.525905    0.294564
H        5.225515   -1.658773    0.566770
H        2.567001    2.747672   -0.366714
H        3.020209   -2.384628    0.489213
O        0.891206   -1.360434    0.140205
S        0.222069    1.478799   -0.373331
Pd      -1.074539   -0.472152   -0.161838
C       -2.833864    0.551453   -0.460643
C       -3.259813    1.366495    0.758329
H       -3.603666   -0.182979   -0.730601
H       -2.658450    1.195036   -1.330433
H       -2.473456    2.084835    1.019390
H       -3.377296    0.710014    1.631534
C       -4.579722    2.122125    0.518537
H       -4.487471    2.817786   -0.324243
H       -5.399050    1.429388    0.289229
H       -4.868735    2.702665    1.403121
C       -1.990141   -2.453084   -0.657742
C       -2.177352   -2.229107    0.688042
H       -1.134006   -3.019615   -1.013348
H       -2.779391   -2.264273   -1.379194
H       -1.476280   -2.619902    1.420316
H       -3.121543   -1.855341    1.072568

33
Pd-C-t_112, G=-1068.038614 a.u.
C        2.229139   -0.220850   -0.075198
C        1.580682    1.043136   -0.134165
C        2.424222    2.183427   -0.197414
C        3.805728    2.062482   -0.211453
C        4.424964    0.803880   -0.168050
C        3.626334   -0.332559   -0.105824
H        1.943339    3.156337   -0.239197
H        4.416013    2.961277   -0.264600
H        5.506842    0.715301   -0.191461
H        4.078502   -1.321326   -0.083696
O        0.273457    1.213962   -0.133111
S        1.226639   -1.703351    0.024151
C        1.257868   -2.052582    1.832150
H        0.635844   -2.934545    2.010824
H        2.284137   -2.265641    2.139602
H        0.867489   -1.200395    2.391785
Pd      -0.979846   -0.408441   -0.261575
C       -2.496731    0.966164   -0.451003
C       -2.664684    1.762830    0.834981
H       -3.422070    0.459667   -0.750843
H       -2.134597    1.591060   -1.274401
H       -1.693811    2.178382    1.124754
H       -2.992333    1.104642    1.651918
C       -3.685118    2.905546    0.673647
H       -3.368967    3.606030   -0.108319
H       -4.675809    2.522668    0.398677
H       -3.790967    3.470172    1.607870
C       -2.205873   -1.998464   -1.159774
C       -2.428164   -2.004355    0.206077
H       -1.497938   -2.686100   -1.614237
H       -2.897427   -1.511143   -1.840505
H       -1.907830   -2.705316    0.853290
H       -3.301589   -1.522803    0.635640

33
Pd-C-t_113, G=-1129.802255 a.u.
C        4.594044   -0.092766    0.273079
C        3.569805    0.778993   -0.103962
C        2.263628    0.304773   -0.249365
C        2.021160   -1.052752   -0.003323
C        3.030965   -1.927533    0.376722
C        4.331893   -1.439985    0.514328
H        5.602168    0.294381    0.380731
H        3.794211    1.824690   -0.278179
H        2.802925   -2.972691    0.556488
H        5.128689   -2.114515    0.809016
O        1.195799    1.103329   -0.611732
C        1.492142    2.361702   -1.249068
H        0.548254    2.719480   -1.659671
H        1.882292    3.083371   -0.524910
H        2.209660    2.211261   -2.060076
Cl       0.378889   -1.708872   -0.205456
Pd      -1.015922    0.426773    0.126793
C       -2.736020   -0.588719    0.559929
C       -3.249167   -1.215933   -0.720772
H       -3.457550    0.087424    1.023662
H       -2.371457   -1.309995    1.300474
H       -2.474463   -1.827217   -1.200235
H       -3.542538   -0.441121   -1.439169
C       -4.473067   -2.114073   -0.416723
H       -4.210506   -2.924196    0.271262
H       -5.289140   -1.535533    0.028133
H       -4.839519   -2.561159   -1.346108
C       -1.622090    2.105027    1.426893
C       -2.119841    2.332692    0.153208
H       -0.680720    2.544953    1.747755
H       -2.250251    1.703278    2.216763
H       -1.589758    2.974462   -0.546293
H       -3.158078    2.127206   -0.091173

33
Pd-C-t_114, G=-769.439237 a.u.
C       -4.518963   -0.446812    0.094334
C       -3.584365    0.582101    0.252870
C       -2.221643    0.308670    0.118638
C       -1.849881   -1.005478   -0.172165
C       -2.752755   -2.036015   -0.333838
C       -4.114033   -1.748162   -0.196893
H       -5.574083   -0.217311    0.201650
H       -3.927175    1.584502    0.478587
H       -2.392700   -3.033959   -0.560361
H       -4.845505   -2.539615   -0.318842
O       -1.207030    1.239716    0.252482
F       -0.495718   -1.288092   -0.307321
C       -1.587511    2.587292    0.584699
H       -0.659411    3.153654    0.657137
H       -2.218022    3.012014   -0.201990
H       -2.108292    2.610546    1.546384
Pd       1.044478    0.446920   -0.121472
C        2.639469   -0.779829   -0.406973
C        2.611192   -1.776858    0.732006
H        3.572884   -0.217231   -0.475592
H        2.379108   -1.204447   -1.385381
H        1.610687   -2.214570    0.841205
H        2.866123   -1.287145    1.679071
C        3.621066   -2.920494    0.461854
H        3.374043   -3.458998   -0.458653
H        4.641506   -2.534616    0.373132
H        3.596375   -3.632955    1.292205
C        2.140485    2.154869   -0.942992
C        2.358696    2.099678    0.429114
H        1.371703    2.798637   -1.364362
H        2.881471    1.783574   -1.645387
H        1.771047    2.705465    1.115451
H        3.281440    1.695478    0.835558

41
Pd-C-t_115, G=-1090.762960 a.u.
C        3.615441    1.105337   -0.349138
C        2.305502    0.645236   -0.184386
C        2.054929   -0.728612    0.002851
C        3.141927   -1.616662    0.020827
C        4.448616   -1.164238   -0.142662
C        4.676394    0.198676   -0.327145
H        3.826263    2.157186   -0.493065
H        2.964883   -2.679077    0.164954
H        5.276112   -1.865721   -0.125772
H        5.688328    0.570486   -0.455808
C        0.349818   -2.281498    1.806801
H       -0.639820   -2.716219    1.978029
H        1.089391   -3.088376    1.788450
H        0.581156   -1.602589    2.631799
C        1.460707    2.893936   -0.448161
H        0.486336    3.379401   -0.450135
H        2.082683    3.325305    0.342001
H        1.937100    3.029598   -1.423682
C        0.109857   -2.637498   -1.070637
H        0.877786   -3.413860   -0.994091
H       -0.872459   -3.102831   -0.945466
H        0.160423   -2.182389   -2.063359
O        1.213574    1.500464   -0.196214
P        0.350241   -1.346513    0.219829
Pd      -0.995565    0.551980    0.161208
C       -2.717643   -0.561614    0.397211
C       -3.338653   -0.940386   -0.941470
H       -3.369141    0.093211    0.984573
H       -2.484653   -1.439758    1.005473
H       -2.650454   -1.565013   -1.522949
H       -3.529583   -0.046883   -1.547988
C       -4.664643   -1.701752   -0.737145
H       -4.510466   -2.625689   -0.168476
H       -5.394982   -1.090969   -0.195068
H       -5.101824   -1.969980   -1.704672
C       -1.964641    2.524655    1.026441
C       -2.294774    2.485838   -0.294527
H       -1.085549    3.056908    1.381785
H       -2.643784    2.165519    1.794052
H       -1.699592    2.991567   -1.050895
H       -3.251427    2.094557   -0.626142

35
Pd-C-t_116, G=-1106.484781 a.u.
C        4.157784    1.930781   -0.113249
C        5.040521    0.850827    0.060029
C        4.686712   -0.474501    0.212967
C        2.776338    1.931904   -0.181150
C        3.404135   -1.055165    0.239263
C        1.802391    0.895620   -0.100574
C        2.136090   -0.498352    0.114898
H        4.620489    2.909456   -0.213660
H        6.101466    1.083818    0.075109
H        5.502945   -1.181735    0.334530
H        2.333311    2.913375   -0.328400
H        3.429926   -2.128450    0.380546
O        1.043864   -1.310870    0.192386
C        1.194445   -2.718945    0.465948
H        1.734003   -3.215758   -0.345496
H        1.700401   -2.873365    1.423100
H        0.181266   -3.111312    0.524194
S        0.182399    1.453318   -0.274759
Pd      -1.257344   -0.429165   -0.165798
C       -2.874355    0.814600   -0.467000
C       -3.221547    1.592914    0.789264
H       -3.690444    0.168593   -0.801196
H       -2.550324    1.449834   -1.296700
H       -2.369691    2.201832    1.111630
H       -3.455307    0.909327    1.614753
C       -4.436560    2.510556    0.531530
H       -4.227015    3.232871   -0.264764
H       -5.321056    1.932391    0.242215
H       -4.681616    3.070489    1.440088
C       -2.411103   -2.249162   -0.842557
C       -2.647449   -2.086177    0.502410
H       -1.645345   -2.931046   -1.205695
H       -3.111879   -1.893258   -1.591720
H       -2.081709   -2.636740    1.250674
H       -3.545299   -1.594259    0.863872

33
Pd-C-t_117, G=-1068.034806 a.u.
C       -4.614584   -0.299091    0.264896
C       -3.609554    0.670747    0.302214
C       -2.275692    0.302513    0.115683
C       -1.912562   -1.040058   -0.113001
C       -2.946014   -1.990945   -0.144829
C       -4.279860   -1.632778    0.040729
H       -5.648949   -0.001975    0.411160
H       -3.881863    1.704967    0.476372
H       -2.680648   -3.029555   -0.320120
H       -5.052145   -2.396321    0.009540
O       -1.238455    1.236774    0.144718
C       -1.577786    2.595111    0.406665
H       -0.641737    3.153442    0.406881
H       -2.237340    2.992496   -0.373344
H       -2.061077    2.696125    1.385140
S       -0.244272   -1.593776   -0.364222
Pd       0.944576    0.407979   -0.188148
C        2.676203   -0.668000   -0.466927
C        3.131429   -1.385867    0.798333
H        3.427223    0.050683   -0.815571
H        2.458883   -1.367829   -1.278821
H        2.351131   -2.079091    1.130126
H        3.276840   -0.666328    1.615338
C        4.444056   -2.158327    0.568103
H        4.323796   -2.914364   -0.216770
H        5.256280   -1.486738    0.263141
H        4.759657   -2.672394    1.483757
C        1.915767    2.343610   -0.770026
C        2.117179    2.165260    0.582385
H        1.101346    2.957480   -1.146620
H        2.681726    2.089139   -1.495780
H        1.471570    2.635064    1.320103
H        3.049310    1.761324    0.964710

37
Pd-C-t_118, G=-1107.694806 a.u.
C       -4.507286   -0.075330   -0.633875
C       -3.563734    0.801859   -0.089250
C       -2.262975    0.356920    0.146626
C       -1.915860   -0.973741   -0.157467
C       -2.866688   -1.836320   -0.709046
C       -4.167049   -1.389252   -0.947756
H       -5.515040    0.284974   -0.816139
H       -3.852890    1.821279    0.136183
H       -2.582398   -2.856324   -0.949157
H       -4.902081   -2.062356   -1.376168
O       -1.265193    1.161356    0.668556
C       -1.638957    2.443862    1.200665
H       -0.744288    2.840367    1.680519
H       -1.966013    3.119515    0.403839
H       -2.431795    2.328484    1.945294
S       -0.257921   -1.599374    0.136445
C       -0.285661   -1.885655    1.956977
H        0.714963   -2.213021    2.248178
H       -0.552992   -0.970278    2.485723
H       -1.007480   -2.677700    2.166634
Pd       0.959955    0.506017   -0.120431
C        2.645180   -0.448774   -0.805115
C        3.354547   -1.208187    0.301937
H        3.281290    0.319969   -1.251337
H        2.250032   -1.098473   -1.592573
H        2.700186   -1.982021    0.721440
H        3.623055   -0.533591    1.124520
C        4.636207   -1.878738   -0.239920
H        4.405097   -2.585009   -1.044317
H        5.338990   -1.135012   -0.630534
H        5.138507   -2.429865    0.561772
C        1.557497    2.447558   -1.118179
C        2.125302    2.427852    0.133562
H        0.604126    2.938938   -1.296783
H        2.120349    2.167678   -2.003838
H        1.644519    2.915444    0.978181
H        3.161099    2.137007    0.281868

37
Pd-C-t_119, G=-1435.852001 a.u.
C       -4.619390   -0.785860    0.177491
C       -3.683191    0.241509    0.270717
C       -2.307661    0.003548    0.094313
C       -1.933079   -1.316546   -0.177552
C       -2.843544   -2.364303   -0.277006
C       -4.199100   -2.088463   -0.096637
H       -5.673701   -0.570073    0.318257
H       -4.027396    1.249444    0.484668
H       -2.503495   -3.371833   -0.490362
H       -4.921138   -2.895504   -0.171441
P       -1.079562    1.371560    0.219755
C       -1.419309    2.123485    1.873866
H       -0.789931    3.010478    2.001989
H       -2.466723    2.422323    1.981399
H       -1.171249    1.407321    2.662475
C       -1.708445    2.643309   -0.965058
H       -1.087805    3.542765   -0.890941
H       -1.644982    2.259721   -1.987490
H       -2.745655    2.922037   -0.754708
Cl      -0.214039   -1.763951   -0.422926
Pd       1.198509    0.360366   -0.178944
C        2.923318   -0.783534   -0.432765
C        3.191217   -1.544677    0.855661
H        3.762934   -0.146286   -0.721832
H        2.659515   -1.430541   -1.278204
H        2.312105   -2.129107    1.155326
H        3.401657   -0.846110    1.675902
C        4.392735   -2.503085    0.693428
H        4.205302   -3.243039   -0.091924
H        5.304261   -1.954373    0.433561
H        4.574544   -3.039966    1.630322
C        2.290270    2.101754   -1.050055
C        2.517968    2.081667    0.314543
H        1.514704    2.728880   -1.480143
H        3.015338    1.697002   -1.749326
H        1.937455    2.704861    0.988626
H        3.434205    1.666118    0.722994

39
Pd-C-t_120, G=-1412.525279 a.u.
C        3.957007    2.381011   -0.144603
C        2.589321    2.282715   -0.244392
C        1.699609    1.155128   -0.154292
C        4.920640    1.366792    0.083742
C        2.132135   -0.202916    0.074810
C        4.680826    0.025487    0.257793
C        3.430741   -0.647269    0.248913
H        4.356191    3.386094   -0.257390
H        2.075712    3.223912   -0.424170
H        5.957003    1.692195    0.123915
H        5.546854   -0.610236    0.423013
C        1.098848   -2.346285    1.768704
H        0.903388   -1.645511    2.585591
H        0.400471   -3.184505    1.864742
H        2.117387   -2.736097    1.864327
H        3.535594   -1.717738    0.412063
C        1.351847   -2.764622   -1.093300
H        0.660170   -3.613449   -1.065116
H        1.317365   -2.330316   -2.096733
H        2.361312   -3.140377   -0.898002
S        0.047409    1.600053   -0.352934
P        0.787140   -1.511856    0.146411
Pd      -1.334562   -0.321922   -0.193965
C       -2.949392    1.000733   -0.466134
C       -3.283796    1.762654    0.810719
H       -3.794128    0.395960   -0.811176
H       -2.648063    1.667246   -1.281320
H       -2.417770    2.349094    1.141686
H       -3.514019    1.063820    1.626358
C       -4.484416    2.707910    0.607667
H       -4.276282    3.447994   -0.173120
H       -5.382726    2.152856    0.313999
H       -4.709896    3.248095    1.533834
C       -2.662651   -2.076237   -0.859611
C       -2.868258   -1.894755    0.483974
H       -1.968957   -2.826449   -1.228032
H       -3.323807   -1.636400   -1.599668
H       -2.344073   -2.496161    1.221392
H       -3.702290   -1.306722    0.853045

37
Pd-C-t_121, G=-1374.083220 a.u.
C        4.559929    0.955638    0.225532
C        3.683075   -0.123942    0.266700
C        2.302017    0.057312    0.088692
C        1.779199    1.349462   -0.137669
C        2.680454    2.433511   -0.176893
C        4.045143    2.238366    0.001743
H        5.626254    0.803613    0.365382
H        4.078819   -1.122768    0.440411
H        2.291735    3.432870   -0.350146
H        4.715667    3.093518   -0.033275
P        1.123122   -1.335929    0.134482
C        1.479044   -2.199733    1.735979
H        0.874765   -3.110961    1.807373
H        2.535650   -2.472232    1.830859
H        1.209100   -1.539199    2.565128
C        1.779220   -2.543700   -1.109886
H        1.185168   -3.464061   -1.084085
H        1.696761   -2.105904   -2.109011
H        2.827523   -2.798633   -0.921079
S        0.052853    1.700718   -0.384467
Pd      -1.091169   -0.350608   -0.201242
C       -2.838510    0.793887   -0.487355
C       -3.296172    1.514255    0.778533
H       -3.610250    0.100637   -0.847849
H       -2.618100    1.503727   -1.291474
H       -2.504055    2.189032    1.123440
H       -3.460072    0.792575    1.592129
C       -4.590787    2.318978    0.561596
H       -4.452984    3.080761   -0.215161
H       -5.416454    1.668647    0.245729
H       -4.899522    2.829988    1.482237
C       -2.195271   -2.250342   -0.777938
C       -2.406336   -2.038617    0.564553
H       -1.432837   -2.940026   -1.127448
H       -2.915685   -1.923772   -1.521073
H       -1.814807   -2.552946    1.316419
H       -3.301429   -1.539878    0.921337

41
Pd-C-t_122, G=-1413.742866 a.u.
C        4.562299   -0.715880   -0.534124
C        3.657998    0.339682   -0.428400
C        2.292603    0.106246   -0.197095
C        1.860194   -1.225903   -0.072109
C        2.760939   -2.290252   -0.198521
C        4.112843   -2.033047   -0.421778
H        5.613261   -0.510941   -0.713331
H        4.023523    1.357858   -0.529898
H        2.406125   -3.314510   -0.130770
H        4.809425   -2.860181   -0.517462
P        1.087244    1.494561   -0.089460
C        1.391033    2.475035   -1.627175
H        0.770293    3.377142   -1.608508
H        2.438473    2.778652   -1.720807
H        1.113661    1.881725   -2.503179
C        1.760171    2.587038    1.242572
H        1.155063    3.497821    1.304520
H        1.709980    2.072770    2.206647
H        2.798427    2.874200    1.047922
S        0.126123   -1.662822    0.220566
C        0.177727   -2.109672    2.007028
H        0.540185   -1.273753    2.606578
H       -0.841057   -2.371896    2.299789
H        0.827151   -2.979102    2.127844
Pd      -1.136863    0.407182    0.159565
C       -2.882309   -0.763900    0.253265
C       -3.216062   -1.351231   -1.113234
H       -3.684859   -0.121034    0.628281
H       -2.697754   -1.543054    1.001966
H       -2.391349   -1.980110   -1.470821
H       -3.339629   -0.550823   -1.855032
C       -4.507315   -2.193081   -1.069011
H       -4.410240   -3.029971   -0.368335
H       -5.365548   -1.588512   -0.754828
H       -4.729576   -2.605918   -2.058977
C       -2.307812    2.208322    0.955515
C       -2.486289    2.172308   -0.404564
H       -1.551251    2.842098    1.408738
H       -3.038345    1.777819    1.633519
H       -1.877365    2.777995   -1.069496
H       -3.365629    1.714113   -0.845694

31
Pd-C-t_123, G=-1451.582572 a.u.
C        4.218194    1.830300   -0.159366
C        5.121237    0.771476    0.087233
C        4.802194   -0.550814    0.298447
C        2.843174    1.813954   -0.248970
C        3.521168   -1.146518    0.316938
C        1.871585    0.762131   -0.130362
C        2.265352   -0.596653    0.134438
H        4.672185    2.807924   -0.300620
H        6.175367    1.034316    0.111801
H        5.626608   -1.236106    0.474592
H        2.390627    2.781422   -0.449505
H        3.527568   -2.216223    0.506107
S        0.257378    1.309596   -0.335324
Cl       0.986415   -1.813372    0.261026
Pd      -1.319840   -0.483355   -0.143868
C       -2.840257    0.877206   -0.466528
C       -3.104369    1.717636    0.769252
H       -3.708611    0.286638   -0.769180
H       -2.479140    1.458019   -1.320900
H       -2.201881    2.265466    1.063097
H       -3.381264    1.080145    1.617796
C       -4.244481    2.723920    0.498102
H       -3.988469    3.403020   -0.322234
H       -5.176863    2.211382    0.237306
H       -4.429868    3.327960    1.392410
C       -2.628878   -2.232010   -0.752849
C       -2.826703   -2.012809    0.590005
H       -1.918015   -2.976627   -1.103386
H       -3.312976   -1.842902   -1.501132
H       -2.281707   -2.580608    1.340352
H       -3.677336   -1.442639    0.951108

35
Pd-C-t_124, G=-1429.465719 a.u.
C        4.135886    1.994430   -0.121113
C        5.023223    0.907633   -0.322690
C        4.699117   -0.427234   -0.353203
C        2.767055    1.995859    0.013460
C        3.422684   -1.020024   -0.175775
C        1.798163    0.932198   -0.004049
C        2.166583   -0.464325    0.000173
H        4.601619    2.976377   -0.089417
H        6.071198    1.164330   -0.453958
H        5.514027   -1.128960   -0.509300
H        2.319476    2.979882    0.128291
H        3.438068   -2.107092   -0.189114
S        0.176880    1.494155   -0.007833
S        0.863462   -1.714735    0.220489
C        0.880687   -1.865404    2.057328
H        0.641379   -0.909310    2.525810
H        0.114567   -2.602246    2.310106
H        1.855687   -2.230590    2.385828
Pd      -1.272069   -0.384236   -0.250012
C       -2.838739    0.948918   -0.549491
C       -3.295019    1.581180    0.757533
H       -3.641342    0.386154   -1.035138
H       -2.440421    1.680821   -1.259683
H       -2.467694    2.123517    1.231163
H       -3.610451    0.806911    1.469049
C       -4.467621    2.555236    0.521428
H       -4.178453    3.365356   -0.157022
H       -5.331112    2.040846    0.084978
H       -4.785889    3.004423    1.468352
C       -2.416356   -2.037475   -1.325882
C       -2.798985   -2.066444   -0.007494
H       -1.636656   -2.695873   -1.699653
H       -3.005589   -1.521206   -2.077591
H       -2.341251   -2.759193    0.694059
H       -3.707522   -1.577297    0.329939

29
Pd-C-t_125, G=-1413.132360 a.u.
C        3.172937    1.798176   -0.219271
C        2.145897    0.862485   -0.122077
C        2.335384   -0.495469    0.172822
C        3.684493   -0.875912    0.371847
C        4.730805    0.033222    0.281228
C        4.484720    1.378620   -0.015015
H        2.945643    2.833706   -0.451699
H        3.886268   -1.917473    0.602610
H        5.749277   -0.309545    0.442858
H        5.299006    2.092908   -0.087440
S        1.069584   -1.713259    0.315395
Cl       0.486918    1.491392   -0.402681
Pd      -1.011581   -0.482941   -0.137300
C       -2.715712    0.681574   -0.462159
C       -3.019759    1.554420    0.751208
H       -3.566937    0.037980   -0.712779
H       -2.467414    1.279476   -1.349361
H       -2.144763    2.165103    1.009902
H       -3.221057    0.923457    1.627864
C       -4.225415    2.485246    0.517765
H       -4.044144    3.160378   -0.326943
H       -5.131806    1.909371    0.295474
H       -4.424908    3.099637    1.403938
C       -2.082963   -2.273893   -0.806826
C       -2.293982   -2.113212    0.556534
H       -1.306080   -2.936996   -1.174922
H       -2.825430   -1.951512   -1.530682
H       -1.693044   -2.656426    1.279719
H       -3.211267   -1.667811    0.930180

33
Pd-C-t_126, G=-1391.019368 a.u.
C        2.073204   -0.764589   -0.092327
C        2.305374    0.622637   -0.206275
C        3.636155    1.018562   -0.468781
C        4.657872    0.088299   -0.617462
C        4.398899   -1.284162   -0.516721
C        3.098126   -1.705477   -0.258910
H        3.848768    2.079503   -0.560279
H        5.667362    0.435208   -0.823645
H        5.194564   -2.011446   -0.646903
H        2.867702   -2.765796   -0.190452
S        0.425106   -1.394918    0.267688
S        1.052931    1.854905   -0.047245
C        0.543634   -1.639612    2.089428
H        0.837698   -0.706546    2.572029
H       -0.439940   -1.956385    2.443991
H        1.279040   -2.422780    2.287472
Pd      -1.003118    0.527690    0.127063
C       -2.696886   -0.708306    0.261781
C       -3.003159   -1.433949   -1.046772
H       -3.545178   -0.084202    0.571413
H       -2.504556   -1.424681    1.072711
H       -2.141263   -2.042850   -1.349078
H       -3.157166   -0.705479   -1.855138
C       -4.245450   -2.338443   -0.949604
H       -4.113068   -3.108349   -0.179586
H       -5.138551   -1.757890   -0.687417
H       -4.442312   -2.846297   -1.901846
C       -2.189362    2.342447    0.725708
C       -2.321695    2.183530   -0.635228
H       -1.443508    3.012692    1.141917
H       -2.948225    1.976230    1.410883
H       -1.677417    2.719958   -1.325268
H       -3.189365    1.689970   -1.061816

33
Pd-C-t_127, G=-1452.790544 a.u.
C       -2.896628    2.044252    0.235193
C       -1.999308    0.983319    0.282491
C       -2.292566   -0.269596   -0.272298
C       -3.532980   -0.430573   -0.905953
C       -4.446948    0.621908   -0.963856
C       -4.130082    1.854131   -0.392748
H       -2.638028    3.000998    0.675892
H       -3.771971   -1.389111   -1.355916
H       -5.401719    0.477556   -1.459038
H       -4.835179    2.678132   -0.436961
S       -1.162699   -1.664937   -0.241127
C       -1.528714   -2.395820    1.409302
H       -2.574722   -2.706855    1.436107
H       -0.887729   -3.275004    1.512653
H       -1.318316   -1.684752    2.209959
Cl      -0.440973    1.288318    1.096757
Pd       1.148795   -0.466846    0.045584
C        2.808734    0.719235    0.348997
C        2.785364    1.879971   -0.628436
H        3.715664    0.115320    0.267581
H        2.665477    1.019259    1.394959
H        1.832635    2.419884   -0.570764
H        2.887241    1.516725   -1.658492
C        3.937360    2.866222   -0.325471
H        3.848938    3.282174    0.683681
H        4.912601    2.375168   -0.408487
H        3.913020    3.696369   -1.038826
C        2.436304   -2.279306   -0.031035
C        2.362946   -1.740477   -1.304006
H        1.782343   -3.094255    0.267821
H        3.292677   -2.097715    0.611767
H        1.646796   -2.117440   -2.029675
H        3.164545   -1.123553   -1.699045

35
Pd-C-t_128, G=-721.717279 a.u.
C        3.329618    1.597534    0.300249
C        0.951740    2.239563   -0.107051
C        3.930765    0.393870    0.424772
C        1.721858   -0.039637    0.075607
H        4.965196    0.138435    0.597590
N        2.935298   -0.581508    0.284249
N        1.976755    1.319610    0.087640
C        3.218600   -2.014894    0.364146
H        3.960614   -2.288580   -0.390456
H        3.600652   -2.264534    1.357670
H        2.297784   -2.565286    0.181171
H        1.251352    3.288149   -0.116776
H        3.726125    2.600530    0.341537
N       -0.249458    1.841553   -0.268772
C       -1.291442    2.837787   -0.509596
H       -1.715286    2.677865   -1.505108
H       -2.089154    2.710496    0.225848
H       -0.901448    3.859843   -0.445601
Pd      -0.453878   -0.353100   -0.212643
C       -2.515356   -0.266999   -0.391591
C       -3.161440    0.012303    0.963134
H       -2.892623   -1.198782   -0.825394
H       -2.698702    0.537678   -1.113030
H       -2.717658    0.902007    1.430911
H       -2.968349   -0.818071    1.654668
C       -4.684507    0.217669    0.842037
H       -4.920689    1.069170    0.193522
H       -5.169189   -0.668976    0.418553
H       -5.128614    0.407826    1.825150
C       -0.469413   -2.420912   -1.083155
C       -0.696986   -2.528437    0.271366
H        0.524982   -2.535435   -1.504403
H       -1.289212   -2.444023   -1.794406
H        0.107164   -2.743315    0.968892
H       -1.703367   -2.647093    0.659910

31
Pd-C-t_129, G=-702.308929 a.u.
C       -3.282605   -1.688518    0.059096
C       -0.890563   -2.316021   -0.314558
C       -3.867925   -0.495191    0.284699
C       -1.639205   -0.051423    0.070724
H       -4.904575   -0.239232    0.444715
N       -2.851509    0.476103    0.286211
N       -1.913221   -1.412391   -0.072513
C       -3.120286    1.898700    0.506790
H       -3.804103    2.269346   -0.261234
H       -3.566880    2.042478    1.494098
H       -2.179152    2.442801    0.450465
O        0.276341   -1.964418   -0.414531
H       -1.196726   -3.364427   -0.409911
H       -3.693099   -2.683813   -0.020130
Pd       0.560528    0.298379   -0.172816
C        2.586887    0.067263   -0.424120
C        3.128936   -0.660956    0.795376
H        3.096728    1.017282   -0.607511
H        2.613027   -0.543554   -1.336088
H        2.535292   -1.561346    0.999776
H        3.061442   -0.020843    1.684592
C        4.601583   -1.078763    0.586922
H        4.702438   -1.753930   -0.269550
H        5.239069   -0.206004    0.409073
H        4.976767   -1.597800    1.475188
C        0.727624    2.385653   -0.912710
C        0.936901    2.386624    0.455053
H       -0.248083    2.607139   -1.335592
H        1.561516    2.410760   -1.607698
H        0.135014    2.618977    1.149998
H        1.941327    2.421906    0.866062

31
Pd-C-t_130, G=-1025.273369 a.u.
C       -3.490610   -1.389540    0.212542
C       -1.229097   -2.322915   -0.132361
C       -3.937184   -0.128041    0.355273
C       -1.674107    0.055126    0.085314
H       -4.935803    0.253267    0.507268
N       -2.819724    0.723448    0.274263
N       -2.098726   -1.282438    0.045764
C       -2.948857    2.176834    0.395813
H       -3.598844    2.556192   -0.397132
H       -3.377599    2.427579    1.369669
H       -1.963846    2.627931    0.306398
H       -1.690023   -3.309249   -0.142057
H       -4.007371   -2.337039    0.211455
S        0.395459   -2.151245   -0.323370
Pd       0.523537    0.282210   -0.189159
C        2.587334    0.106524   -0.438515
C        3.256593   -0.379070    0.843020
H        2.978990    1.078876   -0.752060
H        2.718052   -0.595765   -1.270162
H        2.856991   -1.356224    1.143975
H        3.042430    0.308961    1.671815
C        4.784612   -0.496371    0.670516
H        5.039315   -1.206583   -0.123797
H        5.230146    0.471209    0.413679
H        5.248631   -0.846117    1.598965
C        0.643640    2.425666   -0.975979
C        0.897727    2.465083    0.372415
H       -0.348039    2.611994   -1.377450
H        1.450995    2.410003   -1.701552
H        0.120137    2.689859    1.096600
H        1.914625    2.486532    0.751213

34
Pd-C-t_131, G=-704.514222 a.u.
C        2.243986   -0.356438    0.112294
C        3.580463    0.039659    0.151036
C        3.901887    1.380576   -0.070246
C        2.871269    2.279675   -0.323754
C        1.555115    1.809765   -0.345273
N        1.240207    0.527543   -0.131684
H        4.935654    1.710273   -0.045407
H        4.354253   -0.694862    0.350428
H        3.067520    3.331010   -0.504037
H        0.730400    2.485537   -0.539774
C        1.871062   -1.761242    0.330661
H        2.681771   -2.466147    0.539854
N        0.650585   -2.138900    0.275065
C        0.325898   -3.541303    0.500858
H       -0.354376   -3.618021    1.355654
H       -0.193241   -3.936369   -0.378688
H        1.215155   -4.152351    0.695271
Pd      -0.745722   -0.395156   -0.151677
C       -1.754105    1.362472   -0.470110
C       -1.839279    2.181958    0.813056
H       -2.749043    1.148117   -0.871599
H       -1.171866    1.855332   -1.259067
H       -0.841791    2.340275    1.243596
H       -2.415206    1.636368    1.571047
C       -2.504995    3.550963    0.565636
H       -1.936917    4.146639   -0.158298
H       -3.521819    3.432138    0.175821
H       -2.565936    4.121117    1.498608
C       -2.460174   -1.551894   -0.999854
C       -2.697764   -1.360552    0.344430
H       -2.001996   -2.466464   -1.366438
H       -2.922014   -0.920336   -1.752577
H       -2.442151   -2.123204    1.075095
H       -3.360923   -0.574220    0.691598

32
Pd-C-t_132, G=-666.007396 a.u.
C        2.321114    0.943405    0.136685
C        3.715534    0.958148    0.363714
C        4.102277   -0.377995    0.482599
C        2.928140   -1.147677    0.322458
N        1.859935   -0.360878    0.114374
H        4.347029    1.835697    0.431001
H        5.099165   -0.760750    0.660745
H        2.834370   -2.228443    0.350636
C        1.381129    1.976346   -0.060848
H        1.723071    3.015661   -0.069148
N        0.106962    1.722669   -0.240803
C       -0.810554    2.819237   -0.489686
H       -0.303350    3.790064   -0.407417
H       -1.241902    2.740928   -1.495421
H       -1.638389    2.801131    0.227622
Pd      -0.295841   -0.369105   -0.196327
C       -2.329870   -0.124575   -0.434043
C       -3.034633    0.205846    0.882669
H       -2.754157   -1.036248   -0.875249
H       -2.457172    0.684323   -1.163905
H       -2.567144    1.079718    1.355639
H       -2.909984   -0.620903    1.595435
C       -4.537892    0.480902    0.697742
H       -4.703371    1.332529    0.026435
H       -5.047296   -0.387081    0.261401
H       -5.022436    0.708469    1.655207
C       -0.368885   -2.457053   -0.930237
C       -0.619217   -2.473384    0.426355
H        0.632639   -2.617761   -1.317934
H       -1.177979   -2.511746   -1.652304
H        0.177839   -2.653952    1.141578
H       -1.633385   -2.544537    0.807266

30
Pd-C-t_133, G=-685.098564 a.u.
C       -2.115525   -1.078886   -0.079419
C       -3.458570   -1.444201    0.003721
C       -4.407948   -0.451533    0.267993
C       -3.968927    0.856997    0.436797
C       -2.596786    1.136049    0.336177
N       -1.685442    0.197725    0.084231
H       -5.462016   -0.699561    0.339591
H       -3.752399   -2.480378   -0.135401
H       -4.665821    1.662205    0.644556
H       -2.230081    2.150498    0.464866
C       -1.074330   -2.084788   -0.353277
H       -1.393715   -3.128983   -0.485284
O        0.122882   -1.809944   -0.439319
Pd       0.642861    0.339176   -0.158806
C        2.628425   -0.056837   -0.413891
C        3.105164   -0.902394    0.753620
H        3.201786    0.866348   -0.532477
H        2.604416   -0.603670   -1.364887
H        2.454701   -1.775645    0.884565
H        3.069617   -0.325082    1.685981
C        4.552317   -1.390446    0.516697
H        4.619605   -2.004789   -0.387381
H        5.243422   -0.547638    0.409223
H        4.886127   -1.996703    1.365065
C        0.943513    2.440838   -0.777036
C        1.132056    2.353735    0.591102
H       -0.013587    2.741440   -1.196101
H        1.785411    2.460934   -1.462758
H        0.330407    2.591644    1.286210
H        2.129218    2.311537    1.019332

32
Pd-C-t_134, G=-686.247366 a.u.
C        2.415575   -1.001736    0.352142
H        3.381497   -1.468037    0.567754
N        1.324142   -1.684242    0.347332
C        1.388882   -3.109968    0.649341
H        0.792781   -3.319400    1.544308
H        0.961443   -3.680156   -0.182580
H        2.415614   -3.454030    0.821090
C        2.443682    0.408396    0.078160
C        3.445199    1.338306   -0.001692
O        1.229931    1.028845   -0.175633
C        2.832022    2.588221   -0.320884
H        4.499739    1.150655    0.147899
C        1.495574    2.354301   -0.417105
H        3.325573    3.539238   -0.461455
H        0.639995    2.974197   -0.635138
Pd      -0.563147   -0.497168   -0.122296
C       -2.030911    0.886582   -0.446439
C       -2.166099    1.710953    0.824201
H       -2.976215    0.429741   -0.750158
H       -1.618365    1.449390   -1.295401
H       -1.183885    2.063386    1.169578
H       -2.582027    1.096817    1.632244
C       -3.081043    2.936339    0.599979
H       -2.680604    3.596886   -0.177023
H       -4.085797    2.626319    0.294806
H       -3.170064    3.514108    1.525535
C       -1.778952   -2.022790   -1.139336
C       -2.100271   -2.019482    0.211832
H       -1.053131   -2.724796   -1.541291
H       -2.409682   -1.523640   -1.868985
H       -1.643619   -2.729993    0.895654
H       -2.998914   -1.526746    0.571335

34
Pd-C-t_135, G=-991.105657 a.u.
C        2.177582    0.674885    0.123745
C        3.192860    1.641662    0.173495
C        2.912619    2.969460   -0.137189
C        1.611036    3.305457   -0.495086
C        0.642856    2.301211   -0.510373
N        0.894088    1.020530   -0.203921
H        3.695757    3.720392   -0.103482
H        4.197207    1.337389    0.448403
H        1.333120    4.321048   -0.754373
H       -0.377641    2.545081   -0.775185
C        2.500500   -0.718050    0.400932
H        3.517409   -0.919445    0.730013
C        2.150945   -3.541722    0.653611
H        1.620769   -3.959207    1.516428
H        2.069210   -4.256332   -0.171644
H        3.204989   -3.406949    0.910840
P        1.375086   -1.936677    0.163997
Pd      -0.706613   -0.565528   -0.227991
C       -2.247133    0.816465   -0.331593
C       -2.416033    1.530345    1.001327
H       -3.161194    0.293750   -0.625806
H       -1.951358    1.472574   -1.157999
H       -1.477809    2.002870    1.315895
H       -2.675664    0.806523    1.784082
C       -3.522592    2.603738    0.923043
H       -3.283032    3.370448    0.177521
H       -4.487116    2.161147    0.651704
H       -3.639258    3.099280    1.892566
C       -2.069761   -2.107115   -1.128897
C       -2.263443   -2.119133    0.236013
H       -1.389754   -2.806471   -1.606892
H       -2.742280   -1.570377   -1.791115
H       -1.751165   -2.837521    0.869282
H       -3.099520   -1.596674    0.690674

30
Pd-C-t_136, G=-1008.068352 a.u.
C       -2.253993   -0.978265    0.028368
C       -3.634615   -1.177000    0.168429
C       -4.466194   -0.074211    0.375715
C       -3.887043    1.187733    0.435081
C       -2.495612    1.304340    0.284161
N       -1.692233    0.261768    0.086301
H       -5.537813   -0.203875    0.487503
H       -4.043919   -2.180805    0.114832
H       -4.485544    2.078309    0.595343
H       -2.023865    2.281566    0.327387
C       -1.381105   -2.117698   -0.184852
H       -1.860872   -3.095560   -0.226196
S        0.252624   -2.065289   -0.370060
Pd       0.619155    0.316899   -0.183986
C        2.650104    0.032686   -0.410785
C        3.263914   -0.548386    0.855284
H        3.091876    0.997975   -0.673332
H        2.735965   -0.637652   -1.273310
H        2.802076   -1.511787    1.105198
H        3.083200    0.116274    1.709813
C        4.784584   -0.750182    0.685861
H        5.003753   -1.439211   -0.136924
H        5.290880    0.198806    0.477833
H        5.214340   -1.168861    1.601859
C        0.799425    2.469391   -0.911793
C        1.016063    2.468748    0.443896
H       -0.181930    2.676069   -1.331156
H        1.623680    2.467026   -1.618590
H        0.216539    2.683240    1.148651
H        2.020962    2.470445    0.855108

28
Pd-C-t_137, G=-646.608198 a.u.
C       -2.209488   -1.097331   -0.017525
C       -3.616241   -1.199787    0.149857
C       -4.071985    0.091137    0.377274
C       -2.926655    0.932200    0.340508
N       -1.815002    0.232673    0.106123
H       -4.202146   -2.109547    0.105716
H       -5.092063    0.409621    0.550317
H       -2.895566    2.008342    0.478099
C       -1.222493   -2.057414   -0.268920
H       -1.509310   -3.112945   -0.368515
O        0.014926   -1.783878   -0.393203
Pd       0.365842    0.326107   -0.161670
C        2.366779    0.007447   -0.452983
C        2.945336   -0.845100    0.671634
H        2.907336    0.956388   -0.559608
H        2.391210   -0.522676   -1.414179
H        2.344011   -1.754472    0.786411
H        2.886072   -0.303639    1.626165
C        4.411565   -1.236904    0.409611
H        4.503552   -1.815547   -0.517236
H        5.050039   -0.349982    0.313739
H        4.807646   -1.849050    1.228857
C        0.550047    2.449958   -0.661261
C        0.756638    2.301567    0.699623
H       -0.427155    2.717846   -1.052648
H        1.385378    2.553270   -1.347520
H       -0.053061    2.452267    1.407896
H        1.759913    2.286873    1.115172

28
Pd-C-t_138, G=-969.590700 a.u.
C       -2.412702   -0.906509    0.097565
C       -3.822968   -0.750623    0.306388
C       -4.049847    0.601441    0.447077
C       -2.772228    1.233246    0.319940
N       -1.802706    0.350966    0.113537
H       -4.548612   -1.553324    0.342948
H       -4.993404    1.102844    0.619399
H       -2.562904    2.296821    0.377225
C       -1.660155   -2.047440   -0.095738
H       -2.166480   -3.011746   -0.103504
S        0.028735   -2.065665   -0.328047
Pd       0.382086    0.309755   -0.187601
C        2.408221    0.015562   -0.465150
C        3.105389   -0.517092    0.785827
H        2.846777    0.972414   -0.776976
H        2.502978   -0.685742   -1.302616
H        2.653308   -1.468907    1.090038
H        2.956095    0.174102    1.627202
C        4.615902   -0.720741    0.568847
H        4.803808   -1.438332   -0.238835
H        5.109364    0.220994    0.297904
H        5.097869   -1.103165    1.476864
C        0.523369    2.466978   -0.808413
C        0.773247    2.403647    0.542856
H       -0.470572    2.683537   -1.188650
H        1.332446    2.513803   -1.530800
H       -0.015247    2.572204    1.270623
H        1.788407    2.398844    0.927633

28
Pd-C-t_139, G=-666.844720 a.u.
C       -2.437048   -1.037617   -0.066437
C       -3.800206   -1.223124    0.045982
C       -4.362577    0.042855    0.344398
C       -3.314172    0.922832    0.396555
O       -2.137747    0.294432    0.151347
H       -4.325678   -2.161357   -0.073557
H       -5.405339    0.278723    0.501516
H       -3.253247    1.983762    0.589988
C       -1.363101   -1.930710   -0.347328
H       -1.634193   -2.982308   -0.511492
O       -0.161589   -1.608497   -0.417530
Pd       0.538058    0.437162   -0.131433
C        2.440395   -0.234109   -0.461775
C        2.864993   -1.107070    0.697448
H        3.086500    0.631525   -0.623588
H        2.279339   -0.780144   -1.397480
H        2.130374   -1.901765    0.865795
H        2.940948   -0.519306    1.619804
C        4.240299   -1.747826    0.389359
H        4.194700   -2.374566   -0.507149
H        5.012143   -0.986041    0.238201
H        4.545909   -2.378554    1.230192
C        1.032002    2.520918   -0.663503
C        1.259672    2.350790    0.690418
H        0.095127    2.937341   -1.027440
H        1.844740    2.491895   -1.383833
H        0.509778    2.634600    1.425739
H        2.261377    2.187634    1.077968

28
Pd-C-t_140, G=-989.806057 a.u.
C       -1.726136    2.043860    0.503874
C       -3.081349    2.209818    0.428914
C       -3.615265    0.954290    0.047939
C       -2.554007    0.077027   -0.090366
O       -1.377608    0.763649    0.193249
H       -0.912591    2.708681    0.752099
H       -3.624644    3.123236    0.625017
H       -4.656831    0.706581   -0.107559
C       -2.491560   -1.289223   -0.434202
H       -3.456562   -1.748714   -0.649616
S       -1.134491   -2.237168   -0.538544
Pd       0.676676   -0.517269    0.088116
C        1.916222    1.075391    0.457911
C        1.927451    1.917458   -0.806317
H        2.915831    0.760501    0.766171
H        1.411405    1.551596    1.310093
H        0.904697    2.104525   -1.164940
H        2.450154    1.386375   -1.610726
C        2.622193    3.278164   -0.565214
H        2.108276    3.858809    0.208889
H        3.660569    3.137734   -0.248496
H        2.624309    3.866607   -1.488254
C        2.092521   -1.857336    1.127167
C        2.437116   -1.794914   -0.217219
H        1.470715   -2.663305    1.507923
H        2.625488   -1.272933    1.871489
H        2.104427   -2.559245   -0.914716
H        3.257283   -1.167783   -0.554934

39
Pd-C-t_141, G=-836.809053 a.u.
C       -3.256650   -0.082522    0.214725
C       -1.257827   -1.530427   -0.112744
C       -2.122451   -2.627887   -0.089925
C       -3.517366   -2.452104    0.081561
C       -4.107528   -1.217131    0.234500
C       -3.396957    1.285527    0.324060
C       -1.166115    0.891123    0.039830
H       -1.717957   -3.624582   -0.201759
H       -4.143845   -3.340768    0.092668
H       -5.175998   -1.094106    0.365792
H       -4.275304    1.894420    0.468016
N       -2.124860    1.833912    0.215338
N       -1.875453   -0.279258    0.042750
C       -1.883253    3.266841    0.279386
H       -2.380540    3.774391   -0.553827
H       -2.267521    3.671507    1.221208
H       -0.812101    3.450684    0.223164
N        0.074370   -1.485863   -0.264169
C        0.717397   -2.772792   -0.458248
H        1.788402   -2.638849   -0.602009
H        0.574808   -3.438469    0.407934
H        0.322839   -3.293753   -1.344995
Pd       0.930123    0.439985   -0.210953
C        2.875145   -0.291643   -0.407697
C        3.417508   -0.886099    0.893235
H        3.537891    0.514229   -0.752833
H        2.838617   -1.041007   -1.208199
H        2.738177   -1.661944    1.268095
H        3.445706   -0.112311    1.673756
C        4.827279   -1.485066    0.739097
H        4.831842   -2.296837    0.000965
H        5.544047   -0.727184    0.398594
H        5.196122   -1.893214    1.688655
C        1.623763    2.409967   -0.921898
C        1.834021    2.346709    0.445213
H        0.749194    2.897214   -1.340983
H        2.432667    2.219744   -1.620072
H        1.133192    2.784238    1.149467
H        2.813943    2.108763    0.846206

43
Pd-C-t_142, G=-876.477379 a.u.
C        3.253482    0.194491   -0.364002
C        1.479198   -1.431836    0.087222
C        2.388708   -2.434005   -0.050998
C        3.762991   -2.149474   -0.355157
C        4.195154   -0.863473   -0.499886
C        3.280754    1.564414   -0.457526
C        1.112560    0.997329   -0.016436
H        2.080555   -3.463839    0.082363
H        4.455792   -2.977232   -0.460126
H        5.229340   -0.627206   -0.724163
H        4.099168    2.237107   -0.660529
N        1.989897    2.008499   -0.241734
N        1.905016   -0.120878   -0.081754
C        1.627066    3.423810   -0.314971
H        2.423113    4.023377    0.131308
H        1.487749    3.726863   -1.356859
H        0.706655    3.588455    0.242212
N        0.081444   -1.585853    0.448779
C       -0.546262   -2.706030   -0.303409
H       -0.098647   -3.669520   -0.033038
H       -1.607167   -2.742250   -0.057662
H       -0.425907   -2.537130   -1.374606
C       -0.022092   -1.843374    1.923029
H       -1.075959   -1.891388    2.202112
H        0.466004   -2.791260    2.181290
H        0.457466   -1.028516    2.468407
Pd      -0.982571    0.467395    0.195902
C       -2.895985   -0.349869    0.247970
C       -3.376167   -0.711142   -1.156427
H       -3.596301    0.338376    0.733445
H       -2.811440   -1.234884    0.892936
H       -2.627481   -1.318620   -1.682775
H       -3.501155    0.198358   -1.758049
C       -4.711818   -1.480478   -1.134444
H       -4.618551   -2.424530   -0.584764
H       -5.498354   -0.890230   -0.651178
H       -5.042097   -1.714300   -2.152442
C       -1.799104    2.324720    1.119912
C       -1.976965    2.408903   -0.247596
H       -0.942777    2.775712    1.612336
H       -2.611470    2.021301    1.772704
H       -1.275694    2.944563   -0.879355
H       -2.938206    2.180338   -0.695780

35
Pd-C-t_143, G=-817.421565 a.u.
C       -3.179394   -0.270883    0.147543
C       -1.102195   -1.610901   -0.182084
C       -1.896914   -2.747429   -0.211380
C       -3.305403   -2.651071   -0.064922
C       -3.962652   -1.454065    0.112004
C       -3.389691    1.085198    0.297404
C       -1.133631    0.812732    0.050501
H       -1.410965   -3.705528   -0.349647
H       -3.885446   -3.570100   -0.095070
H       -5.039135   -1.395890    0.222623
H       -4.299326    1.646739    0.440284
N       -2.142925    1.697126    0.233942
N       -1.786118   -0.394199   -0.000802
C       -1.959663    3.135191    0.354387
H       -2.490008    3.654997   -0.450092
H       -2.342151    3.486759    1.318014
H       -0.895697    3.359646    0.287362
O        0.180103   -1.541988   -0.301542
Pd       0.990339    0.406570   -0.191890
C        2.857246   -0.456029   -0.441148
C        3.217779   -1.327505    0.757838
H        3.628187    0.302403   -0.632403
H        2.725312   -1.060189   -1.347784
H        2.400132   -2.031746    0.949964
H        3.318995   -0.707527    1.660660
C        4.525060   -2.113218    0.546068
H        4.446635   -2.776038   -0.324144
H        5.372798   -1.437957    0.373985
H        4.761682   -2.732909    1.420064
C        1.785025    2.348396   -0.814846
C        1.959291    2.222699    0.555087
H        0.945038    2.897446   -1.229243
H        2.602402    2.149565   -1.501162
H        1.261453    2.670212    1.256437
H        2.917805    1.924625    0.968745

43
Pd-C-t_144, G=-1163.126868 a.u.
C        3.369014    0.400786   -0.272952
C        1.692305   -1.362572    0.013408
C        2.688103   -2.291391   -0.044330
C        4.059536   -1.903432   -0.218469
C        4.395193   -0.584613   -0.330251
C        3.307447    1.769717   -0.354114
C        1.154347    1.045726   -0.077377
H        2.442688   -3.344629    0.044491
H        4.824683   -2.670991   -0.259534
H        5.423596   -0.266385   -0.462573
H        4.088441    2.501494   -0.488913
N        1.976226    2.118906   -0.236966
N        2.031715   -0.014708   -0.102366
C        1.542042    3.515335   -0.245451
H        1.609116    3.942179    0.759610
H        2.184185    4.084984   -0.919948
H        0.517074    3.572461   -0.604526
C       -0.567251   -2.884333   -1.029049
H        0.025380   -3.797507   -0.914043
H       -1.626202   -3.134964   -0.917106
H       -0.409082   -2.473028   -2.029362
C       -0.252793   -2.529820    1.844066
H       -1.307043   -2.749822    2.037628
H        0.309507   -3.468857    1.824908
H        0.123925   -1.897199    2.652010
P       -0.108432   -1.635102    0.240953
Pd      -0.966979    0.512057    0.171424
C       -2.905948   -0.306869    0.349020
C       -3.569798   -0.537609   -1.010088
H       -3.468220    0.420410    0.946260
H       -2.889870   -1.235760    0.930554
H       -2.989702   -1.257468   -1.602346
H       -3.578538    0.388757   -1.599260
C       -5.014566   -1.052512   -0.871597
H       -5.046521   -2.003401   -0.326653
H       -5.639185   -0.336127   -0.325715
H       -5.468889   -1.212997   -1.855708
C       -1.699924    2.563706    1.115862
C       -2.089536    2.590011   -0.188023
H       -0.769825    3.013846    1.446894
H       -2.373662    2.227931    1.898452
H       -1.491836    3.063460   -0.961298
H       -3.087134    2.283331   -0.482260

35
Pd-C-t_145, G=-1140.404441 a.u.
C       -3.293443    0.094318    0.199991
C       -1.524688   -1.595977   -0.118217
C       -2.505277   -2.561956   -0.102233
C       -3.877878   -2.222620    0.062789
C       -4.284904   -0.921543    0.213097
C       -3.275783    1.464512    0.319230
C       -1.096093    0.816028    0.050577
H       -2.209650   -3.597855   -0.220454
H       -4.614164   -3.021366    0.068238
H       -5.327095   -0.650718    0.339342
H       -4.079522    2.169246    0.462822
N       -1.950752    1.858222    0.229169
N       -1.940316   -0.271492    0.035929
C       -1.556928    3.259406    0.272376
H       -1.721111    3.737442   -0.699248
H       -2.149736    3.779710    1.029498
H       -0.504551    3.330477    0.537833
S        0.182099   -1.883842   -0.321931
Pd       1.006050    0.331768   -0.202419
C        2.921828   -0.498470   -0.450126
C        3.481843   -1.117769    0.830394
H        3.586785    0.295285   -0.817398
H        2.839112   -1.250019   -1.243693
H        2.808611   -1.908011    1.184025
H        3.515954   -0.367695    1.634161
C        4.892629   -1.702858    0.638446
H        4.890705   -2.487568   -0.127886
H        5.603646   -0.930277    0.318815
H        5.272244   -2.143500    1.569037
C        1.786573    2.333411   -0.857151
C        2.041816    2.205834    0.491184
H        0.922827    2.876365   -1.226222
H        2.550186    2.107195   -1.594343
H        1.390023    2.641126    1.242676
H        3.013147    1.879291    0.847154

39
Pd-C-t_146, G=-1180.055314 a.u.
C       -3.313047    0.326771    0.235603
C       -1.692913   -1.419916   -0.291201
C       -2.710771   -2.316822   -0.407037
C       -4.070069   -1.917855   -0.181427
C       -4.367244   -0.623045    0.135287
C       -3.216664    1.669752    0.506354
C       -1.082804    0.939090    0.131311
H       -2.486246   -3.343503   -0.674682
H       -4.857175   -2.658253   -0.271737
H       -5.387017   -0.296804    0.307910
H       -3.982353    2.394235    0.735089
N       -1.878891    1.999909    0.434318
N       -1.980743   -0.094124    0.015894
C       -1.386462    3.351864    0.705450
H       -0.691792    3.658896   -0.076812
H       -2.232223    4.040438    0.712603
H       -0.890245    3.385052    1.678781
S        0.031634   -1.814256   -0.551173
C        0.385973   -2.855979    0.927933
H       -0.215469   -3.764592    0.867955
H        1.444451   -3.117908    0.870824
H        0.179079   -2.310558    1.849238
Pd       1.018123    0.412466   -0.233051
C        2.934855   -0.396342   -0.488677
C        3.552095   -0.728320    0.867391
H        3.549028    0.321590   -1.041369
H        2.825455   -1.286774   -1.118212
H        2.883881   -1.374416    1.453505
H        3.683588    0.184169    1.463258
C        4.917626   -1.430014    0.721868
H        4.823052   -2.372906    0.171146
H        5.629008   -0.797136    0.179965
H        5.345127   -1.653231    1.705519
C        1.716566    2.310490   -1.259935
C        2.054896    2.402732    0.070540
H        0.798511    2.742686   -1.646965
H        2.437385    1.988883   -2.004884
H        1.430453    2.935163    0.779829
H        3.058909    2.164676    0.405893

34
Pd-C-t_147, G=-1184.940058 a.u.
C       -4.115908   -1.983019   -0.100251
C       -2.734414   -2.136242   -0.231930
C       -1.747280   -1.153613   -0.157595
C       -4.877257   -0.833317    0.138175
C       -1.867230    0.218775    0.063875
C       -4.435092    0.476062    0.307199
C       -3.124923    0.962732    0.279457
H       -4.681947   -2.905881   -0.199141
H       -2.383386   -3.146954   -0.415590
H       -5.951410   -0.984141    0.199169
H       -5.205785    1.223322    0.484366
C       -1.343128    2.316838    0.348889
H       -0.689223    3.176646    0.431290
C       -2.725389    2.303360    0.456234
H       -3.374057    3.148930    0.639772
N       -0.819899    1.079171    0.114590
Cl      -0.094225   -1.776267   -0.382848
Pd       1.299692    0.414348   -0.161013
C        3.114613   -0.517286   -0.378589
C        3.409616   -1.314345    0.882783
H        3.906511    0.200648   -0.608092
H        2.941525   -1.147099   -1.261462
H        2.572754   -1.980975    1.129688
H        3.538843   -0.639423    1.738325
C        4.688014   -2.165415    0.714308
H        4.583002   -2.880308   -0.108851
H        5.558378   -1.533798    0.507019
H        4.888402   -2.729467    1.631084
C        2.152961    2.271224   -0.994739
C        2.369200    2.260862    0.375256
H        1.297707    2.785104   -1.425405
H        2.939786    1.994420   -1.690119
H        1.696237    2.776657    1.055175
H        3.335262    1.984949    0.787212

34
Pd-C-t_148, G=-1184.975965 a.u.
C       -2.543663   -2.473874   -0.185257
C       -1.624764   -1.451827   -0.147202
C       -1.995586   -0.094769    0.044358
C       -3.395704    0.173871    0.201293
C       -4.335772   -0.888266    0.160202
C       -3.918907   -2.184898   -0.029403
H       -2.214546   -3.496803   -0.334148
C       -3.790358    1.521255    0.395085
H       -5.389917   -0.657593    0.281232
H       -4.635951   -2.998417   -0.061329
C       -2.839508    2.513816    0.426601
C       -1.487126    2.155683    0.262859
H       -4.844994    1.751816    0.516732
H       -3.104838    3.554902    0.573305
H       -0.724902    2.928843    0.284810
N       -1.063618    0.911663    0.078436
Cl       0.085193   -1.878832   -0.346986
Pd       1.173110    0.413541   -0.180155
C        3.066634   -0.361749   -0.384296
C        3.459648   -1.080682    0.896144
H        3.776101    0.424849   -0.653304
H        2.939310   -1.033907   -1.242267
H        2.704108   -1.825867    1.174825
H        3.525667   -0.369716    1.729265
C        4.822237   -1.789843    0.728890
H        4.785477   -2.536906   -0.071146
H        5.615325   -1.073424    0.489673
H        5.095138   -2.300504    1.658093
C        1.876870    2.345007   -0.989655
C        2.099828    2.335699    0.377862
H        0.985596    2.799378   -1.414762
H        2.677596    2.134381   -1.692270
H        1.397029    2.792556    1.070009
H        3.084844    2.125510    0.783232

34
Pd-C-t_149, G=-824.581707 a.u.
C        3.889426    2.098346   -0.356471
C        2.501278    2.169001   -0.466384
C        1.587194    1.141181   -0.272876
C        4.712363    1.010535   -0.029263
C        1.780579   -0.193119    0.068229
C        4.348048   -0.298580    0.273818
C        3.064123   -0.856150    0.324427
H        4.409107    3.032262   -0.554339
H        2.064392    3.127136   -0.732429
H        5.777926    1.221273   -0.009460
H        5.163695   -0.981726    0.501443
C        1.335610   -2.265755    0.557411
H        0.717821   -3.137719    0.735111
C        2.719764   -2.188828    0.634692
H        3.402725   -2.989239    0.884309
N        0.760168   -1.076476    0.217587
F        0.279236    1.506497   -0.447878
Pd      -1.349896   -0.414682   -0.100291
C       -3.075492    0.646965   -0.277200
C       -2.966246    1.637295    0.866992
H       -3.979863    0.035092   -0.240969
H       -2.973393    1.104745   -1.270379
H       -1.951592    2.065698    0.913133
H       -3.152457    1.136679    1.824570
C       -3.965329    2.808269    0.699244
H       -3.776938    3.358090   -0.228646
H       -4.995990    2.440566    0.677048
H       -3.868468    3.505242    1.537586
C       -2.259770   -2.057262   -1.237134
C       -2.478787   -2.271349    0.120342
H       -1.424779   -2.527604   -1.749619
H       -3.042412   -1.650205   -1.870769
H       -1.825099   -2.921703    0.695626
H       -3.440319   -2.049651    0.573996

34
Pd-C-t_150, G=-824.614638 a.u.
C        2.175315    2.575385   -0.333006
C        1.386300    1.464225   -0.224011
C        1.891301    0.166326    0.015553
C        3.309498    0.037708    0.149046
C        4.132801    1.189342    0.037252
C        3.577743    2.427507   -0.198054
H        1.723933    3.544018   -0.519098
C        3.819285   -1.263323    0.389883
H        5.207779    1.077278    0.140413
H        4.209468    3.305298   -0.283380
C        2.954046   -2.329770    0.484236
C        1.569929   -2.101048    0.338125
H        4.891198   -1.403451    0.497490
H        3.312412   -3.336617    0.668036
H        0.874959   -2.933296    0.409782
N        1.042008   -0.905665    0.112250
F        0.020808    1.601826   -0.354775
Pd      -1.185067   -0.440872   -0.143235
C       -3.011793    0.437129   -0.347108
C       -3.130298    1.398122    0.821456
H       -3.834168   -0.280269   -0.400764
H       -2.891158    0.935381   -1.319086
H       -2.216179    1.999826    0.923026
H       -3.263692    0.845147    1.759140
C       -4.325696    2.361006    0.624712
H       -4.205449    2.960562   -0.283588
H       -5.267514    1.808141    0.548468
H       -4.398538    3.043160    1.477665
C       -1.970608   -2.296142   -1.009518
C       -2.152380   -2.331616    0.368437
H       -1.109813   -2.769103   -1.475438
H       -2.789767   -2.041855   -1.675916
H       -1.443350   -2.841251    1.016260
H       -3.121017   -2.118744    0.811024

36
Pd-C-t_151, G=-780.666649 a.u.
C        3.510556   -0.997667    0.329232
C        2.067997   -0.771865    0.162322
C        4.377992    0.047645    0.269924
C        1.684481    0.620012   -0.055667
C        2.628828    1.709153   -0.116802
C        3.954046    1.424522    0.044405
C        1.815246    2.889856   -0.352376
H        2.161867    3.908153   -0.460206
C        0.526745    2.449696   -0.410691
H        5.440729   -0.136258    0.393662
H        4.713771    2.200945    0.009484
H       -0.379587    3.015477   -0.572744
N        0.452372    1.049214   -0.225434
H        3.887321   -1.998663    0.497971
C        1.309948   -3.056013    0.388821
H        0.728485   -3.365354    1.265594
H        0.905129   -3.597650   -0.474419
H        2.351555   -3.352401    0.533541
N        1.098436   -1.637268    0.179718
Pd      -0.977434   -0.527611   -0.164683
C       -2.556876    0.749954   -0.430293
C       -2.859362    1.513244    0.852656
H       -3.420241    0.173736   -0.775845
H       -2.218716    1.399764   -1.245558
H       -1.965391    2.039049    1.210071
H       -3.149944    0.818181    1.650354
C       -3.995870    2.533716    0.636154
H       -3.729322    3.271230   -0.129392
H       -4.919501    2.038100    0.317690
H       -4.205572    3.072552    1.566147
C       -2.177147   -2.269764   -0.912996
C       -2.397781   -2.154335    0.440552
H       -1.430592   -2.954691   -1.306246
H       -2.876513   -1.866409   -1.639094
H       -1.837124   -2.750237    1.155945
H       -3.282839   -1.657957    0.827035

38
Pd-C-t_152, G=-819.589184 a.u.
C        3.692878    2.182281   -0.016111
C        2.321622    2.179381   -0.151486
C        1.379226    1.090569   -0.129274
C        4.632778    1.139761    0.186427
C        1.816202   -0.270380    0.051050
C        4.374984   -0.206864    0.300505
C        3.119939   -0.848139    0.240327
H        4.139024    3.174656   -0.074799
H        5.672147    1.450807    0.258257
H        5.232051   -0.861430    0.454016
C        1.530111   -2.440366    0.239425
H        0.974896   -3.370693    0.276285
C        2.893711   -2.250300    0.358512
H        3.651013   -3.008652    0.510767
N        0.882513   -1.250718    0.054068
N        0.061549    1.287735   -0.277309
C       -0.430134    2.639131   -0.492552
H       -0.206466    3.303700    0.355483
H       -0.003930    3.093725   -1.399344
H       -1.511628    2.618334   -0.615839
H        1.888232    3.161864   -0.294832
Pd      -1.108200   -0.477500   -0.195263
C       -2.930516    0.468888   -0.398900
C       -3.388901    1.149485    0.892030
H       -3.685671   -0.258428   -0.726356
H       -2.805365    1.192306   -1.214939
H       -2.617947    1.842217    1.252801
H       -3.511842    0.399278    1.685408
C       -4.712925    1.916347    0.722654
H       -4.616782    2.708434   -0.030341
H       -5.518625    1.247271    0.395888
H       -5.026336    2.384477    1.663989
C       -1.985772   -2.393638   -0.855547
C       -2.172198   -2.284197    0.509190
H       -1.142217   -2.941705   -1.264798
H       -2.782577   -2.155678   -1.553405
H       -1.482377   -2.747256    1.208768
H       -3.122867   -1.959103    0.920262

38
Pd-C-t_153, G=-819.610578 a.u.
C        2.069558    2.526566   -0.116366
C        1.241841    1.384065   -0.122330
C        1.915854    0.112829    0.042313
C        3.336161    0.033988    0.205412
C        4.109134    1.219694    0.204253
C        3.462495    2.430506    0.043735
H        1.630087    3.509112   -0.234613
C        3.894606   -1.259252    0.361873
H        5.186260    1.161226    0.328485
H        4.044247    3.349687    0.040890
C        3.086408   -2.375434    0.352380
C        1.699881   -2.203343    0.183008
H        4.970327   -1.355296    0.489432
H        3.495098   -3.373983    0.471154
H        1.033880   -3.062207    0.169095
N        1.141851   -1.008956    0.033797
N       -0.109117    1.392082   -0.272256
C       -0.725891    2.687322   -0.469124
H       -0.328103    3.200007   -1.360607
H       -1.801285    2.577995   -0.607168
H       -0.567894    3.358690    0.391477
Pd      -0.995347   -0.476783   -0.211211
C       -2.916295    0.243149   -0.389182
C       -3.440992    0.844549    0.914379
H       -3.574613   -0.569864   -0.722202
H       -2.877938    0.985495   -1.194712
H       -2.757946    1.622969    1.274755
H       -3.463036    0.075414    1.698622
C       -4.851884    1.441085    0.760829
H       -4.860639    2.247422    0.017116
H       -5.570907    0.680557    0.431656
H       -5.213307    1.856089    1.709723
C       -1.650130   -2.472945   -0.893511
C       -1.836572   -2.405779    0.475741
H       -0.762266   -2.930711   -1.320781
H       -2.473921   -2.316654   -1.582758
H       -1.102443   -2.811929    1.166154
H       -2.813829   -2.195868    0.898750

42
Pd-C-t_154, G=-859.246523 a.u.
C        3.913284   -1.960434   -0.100949
C        2.533441   -2.019024    0.104635
C        1.576351   -0.995597    0.108915
C        4.749271   -0.866432   -0.352534
C        1.837261    0.364232   -0.084527
C        4.397942    0.475683   -0.453847
C        3.125436    1.041267   -0.335373
H        4.416786   -2.923112   -0.052900
H        2.156374   -3.018860    0.292672
H        5.803702   -1.096480   -0.478038
H        5.208334    1.175149   -0.648525
N        0.849101    1.293992   -0.056583
C        1.429249    2.505128   -0.269314
H        0.825825    3.405017   -0.289747
N        0.168609   -1.366897    0.377467
C       -0.292667   -2.451081   -0.535127
H       -0.150755   -2.138248   -1.571483
H        0.242535   -3.392149   -0.363961
H       -1.352841   -2.628114   -0.354246
C        0.038975   -1.804007    1.802538
H        0.380166   -1.001764    2.459418
H       -1.009937   -2.018676    2.012821
H        0.630288   -2.707751    1.996695
C        2.803906    2.409139   -0.443579
H        3.494734    3.220247   -0.629049
Pd      -1.164740    0.495979    0.172518
C       -2.968737   -0.489534    0.296445
C       -3.513320   -0.865616   -1.080222
H       -3.687905    0.123920    0.849315
H       -2.757572   -1.378113    0.906156
H       -2.752965   -1.390931   -1.673430
H       -3.767797    0.037327   -1.648630
C       -4.765730   -1.758299   -0.974359
H       -4.543103   -2.698080   -0.455606
H       -5.565052   -1.252813   -0.421221
H       -5.148578   -2.005593   -1.970320
C       -2.071867    2.333476    1.038723
C       -2.294847    2.345058   -0.324356
H       -1.220794    2.848329    1.476183
H       -2.845387    2.020173    1.733056
H       -1.634460    2.882189   -0.999784
H       -3.255227    2.049894   -0.733791

42
Pd-C-t_155, G=-859.286193 a.u.
C        2.308936   -2.376372    0.008117
C        1.443680   -1.301482    0.083812
C        1.956337    0.015831   -0.083356
C        3.356303    0.196975   -0.321838
C        4.207384   -0.933930   -0.399345
C        3.688992   -2.197253   -0.239513
H        1.938764   -3.386770    0.144832
C        3.837294    1.521978   -0.474578
H        5.266958   -0.785485   -0.585524
H        4.333612   -3.068346   -0.296417
C        2.963711    2.580884   -0.391176
C        1.599229    2.311584   -0.162395
H        4.896156    1.684008   -0.656058
H        3.297423    3.606778   -0.501166
H        0.890745    3.132958   -0.101062
N        1.106737    1.090320   -0.016555
N        0.013447   -1.494639    0.381329
C       -0.581740   -2.536285   -0.502152
H       -0.133911   -3.520190   -0.322865
H       -1.649513   -2.608461   -0.295693
H       -0.430195   -2.256584   -1.546190
C       -0.137624   -1.903568    1.813604
H       -1.198270   -2.003180    2.051172
H        0.360656   -2.863837    1.996254
H        0.306556   -1.142108    2.457193
Pd      -1.031772    0.498690    0.190655
C       -2.942712   -0.267781    0.280428
C       -3.509279   -0.567746   -1.105068
H       -3.585653    0.429418    0.827362
H       -2.845639   -1.175316    0.888880
H       -2.812171   -1.180658   -1.690629
H       -3.644855    0.361518   -1.671665
C       -4.863080   -1.300374   -1.015978
H       -4.762722   -2.262651   -0.500659
H       -5.600787   -0.703190   -0.468693
H       -5.261678   -1.494343   -2.017474
C       -1.740420    2.429784    1.054630
C       -1.951168    2.471948   -0.307979
H       -0.844482    2.848993    1.505082
H       -2.546720    2.195446    1.742673
H       -1.235578    2.937682   -0.980369
H       -2.933539    2.279673   -0.725805

32
Pd-C-t_156, G=-761.255665 a.u.
C        3.454236   -1.424193    0.397881
C        2.032023   -1.062027    0.217797
C        4.410139   -0.464293    0.322944
C        1.780969    0.358227   -0.032209
C        2.814307    1.351886   -0.109294
C        4.106949    0.950639    0.064520
C        2.102083    2.595757   -0.379068
H        2.533446    3.579105   -0.507486
C        0.778593    2.265385   -0.439076
H        5.453959   -0.731956    0.455728
H        4.936068    1.651928    0.016829
H       -0.075146    2.902102   -0.621920
N        0.587486    0.882269   -0.224024
H        3.690870   -2.465710    0.587869
O        1.094860   -1.871395    0.265683
Pd      -0.961556   -0.611130   -0.126422
C       -2.491141    0.698613   -0.454684
C       -2.763939    1.526029    0.791163
H       -3.365000    0.124459   -0.774298
H       -2.120519    1.290825   -1.299233
H       -1.853290    2.039385    1.123869
H       -3.079666    0.879189    1.618531
C       -3.866317    2.572622    0.519638
H       -3.574440    3.262498   -0.279995
H       -4.805707    2.092714    0.225137
H       -4.056494    3.161515    1.422844
C       -2.149436   -2.383007   -0.805169
C       -2.378413   -2.206050    0.541330
H       -1.373997   -3.060057   -1.155874
H       -2.856915   -2.034718   -1.552327
H       -1.794562   -2.745992    1.283205
H       -3.278646   -1.715558    0.900598

34
Pd-C-t_157, G=-800.201382 a.u.
C        3.477400    2.369729   -0.161244
C        2.106721    2.274131   -0.258492
C        1.258525    1.121876   -0.179614
C        4.474008    1.380573    0.044096
C        1.756048   -0.200818    0.028958
C        4.305846    0.022084    0.204045
C        3.095791   -0.704131    0.200630
H        3.866494    3.382300   -0.259233
H        1.553849    3.196099   -0.420232
H        5.496305    1.749711    0.078354
H        5.209513   -0.567914    0.351316
C        1.581730   -2.366321    0.293227
H        1.080527   -3.324216    0.376861
C        2.942716   -2.106123    0.368198
H        3.737420   -2.824494    0.524021
O       -0.015117    1.309299   -0.306248
N        0.863872   -1.227061    0.089601
Pd      -1.168544   -0.451914   -0.166809
C       -2.867466    0.660724   -0.434846
C       -3.067093    1.632490    0.723747
H       -3.744215    0.015803   -0.576098
H       -2.665980    1.192199   -1.373952
H       -2.149836    2.214339    0.870112
H       -3.242907    1.078607    1.656684
C       -4.246365    2.593092    0.483289
H       -4.085974    3.192919   -0.420651
H       -5.188048    2.044665    0.355958
H       -4.371359    3.283182    1.326645
C       -2.198673   -2.295805   -0.739290
C       -2.340440   -2.121756    0.627399
H       -1.417392   -2.932906   -1.144079
H       -2.995693   -2.024871   -1.425284
H       -1.674829   -2.619690    1.326855
H       -3.253495   -1.711133    1.048079

34
Pd-C-t_158, G=-800.222841 a.u.
C        1.833072    2.624191   -0.239524
C        1.092537    1.436581   -0.184280
C        1.834053    0.213491    0.006161
C        3.260082    0.222007    0.132509
C        3.954149    1.453387    0.068573
C        3.234215    2.621026   -0.114267
H        1.292789    3.554793   -0.383122
C        3.893715   -1.033439    0.317173
H        5.036020    1.465747    0.163543
H        3.762107    3.570539   -0.164187
C        3.146089   -2.189644    0.369218
C        1.744360   -2.101041    0.235769
H        4.976117   -1.069279    0.417012
H        3.611965   -3.159809    0.510295
H        1.127555   -2.996353    0.273667
N        1.114748   -0.949707    0.061266
O       -0.215890    1.424654   -0.300231
Pd      -1.056360   -0.454682   -0.180327
C       -2.892618    0.416073   -0.426971
C       -3.226092    1.323087    0.751988
H       -3.664699   -0.347391   -0.585519
H       -2.761561    0.990386   -1.351874
H       -2.397209    2.021271    0.911405
H       -3.325333    0.729723    1.671878
C       -4.527453    2.114123    0.524275
H       -4.449292    2.750134   -0.365598
H       -5.383831    1.443374    0.380316
H       -4.749104    2.761717    1.381314
C       -1.823654   -2.423746   -0.763276
C       -1.979846   -2.282567    0.605617
H       -0.971168   -2.953935   -1.179774
H       -2.652378   -2.256050   -1.444427
H       -1.254874   -2.699343    1.299913
H       -2.936308   -2.000635    1.035379

38
Pd-C-t_159, G=-839.838150 a.u.
C        3.890817    2.038104   -0.051338
C        2.504766    2.110132   -0.197770
C        1.556166    1.080604   -0.151812
C        4.736267    0.946712    0.181002
C        1.815591   -0.286213    0.063377
C        4.383365   -0.388788    0.330919
C        3.102985   -0.950240    0.283199
H        4.394182    2.998676   -0.131361
H        5.795421    1.176712    0.253246
H        5.197393   -1.088818    0.507358
O        0.218065    1.363816   -0.323204
N        0.822745   -1.208385    0.091440
C        1.410044   -2.419970    0.316742
H        0.805303   -3.316594    0.380028
C        2.785002   -2.319662    0.439161
H        3.485321   -3.123889    0.618500
C       -0.200264    2.706317   -0.656346
H        0.275093    3.030645   -1.585596
H       -1.277540    2.650772   -0.794544
H        0.030729    3.392916    0.162162
H        2.126333    3.110115   -0.367334
Pd      -1.235699   -0.503955   -0.163491
C       -3.020247    0.481139   -0.324707
C       -3.266790    1.233492    0.976361
H       -3.851083   -0.184988   -0.573985
H       -2.843350    1.143169   -1.185428
H       -2.373983    1.801552    1.276327
H       -3.466149    0.522506    1.787603
C       -4.457029    2.209309    0.855991
H       -4.278055    2.964193    0.081878
H       -5.377616    1.675415    0.597557
H       -4.621812    2.729118    1.805503
C       -2.142688   -2.293320   -1.044452
C       -2.342169   -2.319815    0.331155
H       -1.308082   -2.819317   -1.500078
H       -2.934110   -1.981428   -1.719504
H       -1.675391   -2.877476    0.983379
H       -3.299091   -2.039978    0.761535

38
Pd-C-t_160, G=-839.823382 a.u.
C        4.009780    1.582926   -0.064444
C        2.584535    1.607495   -0.173672
C        1.682714    0.554504   -0.076010
C        4.783082    0.486347    0.172601
C        1.791200   -0.871763    0.143398
C        4.352553   -0.866953    0.362484
C        3.111567   -1.442742    0.352626
H        4.508240    2.541277   -0.182762
H        5.856379    0.644322    0.228866
H        5.166174   -1.564982    0.547459
O        0.408275    1.054779   -0.248312
N        0.683932   -1.584680    0.146387
H        3.110599   -2.511193    0.531367
C        0.764200   -3.027299    0.358283
H       -0.237287   -3.456115    0.299195
H        1.379791   -3.523639   -0.403487
H        1.170967   -3.276771    1.347417
C        0.503798    2.415288   -0.457124
C        1.797791    2.793606   -0.420039
H        2.180095    3.796276   -0.550969
H       -0.430500    2.931714   -0.609490
Pd      -1.261561   -0.510823   -0.153483
C       -2.816831    0.804039   -0.379673
C       -2.980705    1.600949    0.907409
H       -3.744874    0.307273   -0.675548
H       -2.465373    1.412797   -1.225419
H       -2.015811    2.008298    1.241353
H       -3.335077    0.946892    1.713665
C       -3.977391    2.766300    0.728507
H       -3.639872    3.466157   -0.044478
H       -4.966473    2.396914    0.437645
H       -4.085319    3.322111    1.665692
C       -2.491973   -2.116127   -0.994916
C       -2.729138   -2.043169    0.371791
H       -1.772506   -2.820691   -1.403693
H       -3.183600   -1.678292   -1.708517
H       -2.210306   -2.696331    1.068444
H       -3.618273   -1.554026    0.757936

38
Pd-C-t_161, G=-839.873548 a.u.
C        2.232659    2.485178   -0.141241
C        1.397089    1.388290   -0.136473
C        1.929850    0.077075    0.045658
C        3.341027   -0.070187    0.220432
C        4.177961    1.075522    0.211942
C        3.628371    2.321620    0.034857
H        1.841719    3.485394   -0.277327
C        3.845075   -1.383310    0.395159
H        5.247891    0.950360    0.345933
H        4.259894    3.204036    0.026959
C        2.983669   -2.456506    0.391215
C        1.607424   -2.216208    0.213794
H        4.913485   -1.526346    0.530451
H        3.338807   -3.472789    0.521686
H        0.909482   -3.048848    0.208244
N        1.090814   -1.005941    0.048203
C       -0.530622    2.773048   -0.600949
H       -0.079291    3.169678   -1.514563
H       -1.597246    2.623444   -0.749413
H       -0.364970    3.453457    0.238838
O        0.022599    1.474177   -0.304583
Pd      -1.088418   -0.516364   -0.186611
C       -2.981714    0.247550   -0.334580
C       -3.341195    0.938906    0.973403
H       -3.712763   -0.519499   -0.604597
H       -2.880455    0.938470   -1.183210
H       -2.542517    1.624997    1.287396
H       -3.443330    0.196645    1.774581
C       -4.659841    1.731951    0.848780
H       -4.584861    2.514777    0.085551
H       -5.491187    1.073832    0.574624
H       -4.906877    2.210498    1.802079
C       -1.793504   -2.422861   -1.005248
C       -1.986418   -2.431906    0.370002
H       -0.910392   -2.870343   -1.454011
H       -2.613904   -2.216688   -1.686121
H       -1.265484   -2.896219    1.037986
H       -2.966236   -2.242901    0.797762

36
Pd-C-t_162, G=-1067.276569 a.u.
C        3.682949   -0.430911    0.292491
C        2.245012   -0.448853    0.138530
C        4.381354    0.743847    0.220798
C        1.604749    0.828509   -0.078610
C        2.361632    2.056654   -0.157892
C        3.725618    2.006156   -0.007665
C        1.382118    3.090995   -0.390122
H        1.565776    4.149793   -0.507517
C        0.173047    2.456508   -0.431561
H        5.460514    0.735721    0.335733
H        4.329028    2.908814   -0.057670
H       -0.803532    2.890446   -0.587686
N        0.302773    1.072038   -0.237663
H        4.210783   -1.363141    0.461768
C        2.192102   -3.324692    0.452006
H        2.738999   -3.261912    1.399182
H        1.516695   -4.182899    0.496334
H        2.906958   -3.487902   -0.362370
P        1.195108   -1.797767    0.157283
Pd      -1.089827   -0.557292   -0.189649
C       -2.669861    0.757768   -0.388520
C       -2.960842    1.462842    0.927385
H       -3.526277    0.179534   -0.745910
H       -2.336614    1.429372   -1.185400
H       -2.067062    1.976655    1.299327
H       -3.244631    0.733273    1.695858
C       -4.104162    2.486477    0.759091
H       -3.843844    3.258937    0.026731
H       -5.027310    2.001660    0.423261
H       -4.310606    2.981684    1.713688
C       -2.355964   -2.273266   -0.951575
C       -2.555215   -2.177677    0.404957
H       -1.628428   -2.964561   -1.367983
H       -3.053098   -1.835369   -1.659755
H       -1.996087   -2.795223    1.102604
H       -3.420470   -1.663370    0.812171

42
Pd-C-t_163, G=-1145.896899 a.u.
C        4.139070   -1.774410   -0.085441
C        2.754467   -1.916197    0.043552
C        1.750941   -0.937961    0.040213
C        4.913968   -0.621076   -0.257029
C        1.933499    0.442544   -0.096912
C        4.492607    0.703932   -0.342779
C        3.189194    1.203250   -0.275523
H        4.699268   -2.705922   -0.047491
H        2.420594   -2.944042    0.164121
H        5.985896   -0.782510   -0.333760
H        5.274781    1.448192   -0.478636
N        0.887458    1.317157   -0.083366
C        1.410247    2.562254   -0.243197
H        0.760426    3.428948   -0.266326
C       -0.296128   -2.720033   -1.080454
H       -0.183036   -2.259264   -2.065524
H        0.402867   -3.557427   -0.989247
H       -1.316680   -3.105140   -0.993496
C       -0.073147   -2.415344    1.806803
H        0.200841   -1.764352    2.641353
H       -1.094787   -2.772853    1.969476
H        0.601136   -3.277265    1.780890
C        2.795228    2.551493   -0.364203
H        3.442485    3.407261   -0.499886
P       -0.025091   -1.457965    0.233482
Pd      -1.186228    0.551780    0.171508
C       -3.030836   -0.385211    0.363578
C       -3.644508   -0.746091   -0.988566
H       -3.661084    0.327838    0.906726
H       -2.925710   -1.270837    0.999989
H       -2.996416   -1.447556   -1.529612
H       -3.721317    0.143880   -1.626494
C       -5.043784   -1.371408   -0.833452
H       -5.004901   -2.289426   -0.235544
H       -5.733698   -0.679453   -0.337259
H       -5.466924   -1.624013   -1.811871
C       -2.026781    2.578517    1.030509
C       -2.293612    2.576992   -0.306199
H       -1.124807    3.032137    1.432171
H       -2.770147    2.267604    1.758269
H       -1.619044    3.036514   -1.023839
H       -3.261654    2.267676   -0.687443

42
Pd-C-t_164, G=-1145.936488 a.u.
C       -2.590117    2.257975    0.001816
C       -1.649535    1.241504    0.031679
C       -2.076363   -0.113942   -0.097090
C       -3.471129   -0.390763   -0.259123
C       -4.398123    0.683505   -0.283378
C       -3.967511    1.984168   -0.154543
H       -2.275909    3.293809    0.099060
C       -3.877232   -1.742430   -0.392146
H       -5.454107    0.459941   -0.406320
H       -4.678582    2.803785   -0.173428
C       -2.932145   -2.739878   -0.362930
C       -1.578417   -2.381877   -0.196664
H       -4.931840   -1.972342   -0.516629
H       -3.200880   -3.785699   -0.463280
H       -0.821818   -3.159952   -0.170928
N       -1.150636   -1.133903   -0.066197
C        0.314097    2.507785    1.803183
H       -0.031217    1.892287    2.638039
H        1.368030    2.754012    1.965229
H       -0.264853    3.436688    1.775521
P        0.142589    1.566829    0.229230
C        0.581232    2.784818   -1.079316
H       -0.023144    3.693468   -0.991312
H        1.636796    3.055667   -0.981859
H        0.423339    2.342096   -2.066335
Pd       1.057121   -0.557404    0.185794
C        2.985307    0.202859    0.340117
C        3.625326    0.432375   -1.027845
H        3.536960   -0.545292    0.919726
H        2.971999    1.123943    0.931705
H        3.050366    1.169176   -1.602654
H        3.610565   -0.490420   -1.621642
C        5.081284    0.919891   -0.898020
H        5.136226    1.865218   -0.345848
H        5.699233    0.186843   -0.367277
H        5.524802    1.080767   -1.886632
C        1.710662   -2.635552    1.112045
C        1.991532   -2.702784   -0.218712
H        0.771580   -2.999545    1.520336
H        2.468613   -2.359745    1.838851
H        1.293557   -3.130469   -0.933807
H        2.985150   -2.484665   -0.596557

32
Pd-C-t_165, G=-1084.228750 a.u.
C        3.617555   -1.113655    0.340398
C        2.179127   -0.894318    0.199155
C        4.492369   -0.073504    0.243896
C        1.774296    0.461979   -0.044490
C        2.708732    1.548068   -0.146291
C        4.045608    1.288152   -0.005176
C        1.893262    2.721268   -0.399773
H        2.236074    3.737682   -0.538150
C        0.596317    2.276301   -0.431297
H        5.557456   -0.251251    0.352321
H        4.789331    2.077587   -0.076619
H       -0.306919    2.845208   -0.596834
N        0.525341    0.898776   -0.214919
H        3.963583   -2.124977    0.524796
S        1.066328   -2.130274    0.311375
Pd      -1.031421   -0.567209   -0.128838
C       -2.496599    0.842230   -0.452360
C       -2.773167    1.621596    0.825831
H       -3.388064    0.328745   -0.822727
H       -2.083693    1.458569   -1.258391
H       -1.852228    2.073515    1.214701
H       -3.143922    0.949602    1.609570
C       -3.817594    2.731617    0.580196
H       -3.469033    3.449074   -0.171253
H       -4.767122    2.312696    0.230119
H       -4.011649    3.280095    1.507878
C       -2.368209   -2.220392   -0.907952
C       -2.612732   -2.076025    0.437279
H       -1.661744   -2.959855   -1.276147
H       -3.012037   -1.763799   -1.653863
H       -2.113399   -2.703725    1.171023
H       -3.463698   -1.504495    0.796085

34
Pd-C-t_166, G=-1123.182564 a.u.
C       -3.942988   -2.105109   -0.040154
C       -2.567977   -2.188625   -0.170511
C       -1.576647   -1.171258   -0.139095
C       -4.786896   -0.991694    0.164689
C       -1.857941    0.204538    0.044653
C       -4.424916    0.335072    0.288633
C       -3.131387    0.885407    0.238464
H       -4.460486   -3.060767   -0.106323
H       -2.173479   -3.190362   -0.321581
H       -5.849518   -1.212351    0.232682
H       -5.232732    1.048684    0.444163
C       -1.425033    2.341745    0.257335
H       -0.809686    3.232828    0.308362
C       -2.804980    2.256578    0.370754
H       -3.500602    3.070429    0.528994
N       -0.853975    1.122436    0.062126
S        0.075160   -1.694701   -0.344866
Pd       1.190532    0.390983   -0.194976
C        3.010982   -0.565344   -0.433714
C        3.475041   -1.286194    0.831316
H        3.748199    0.187110   -0.743657
H        2.881608   -1.268427   -1.264837
H        2.727456   -2.030352    1.131372
H        3.550729   -0.576319    1.667161
C        4.835465   -1.981417    0.642457
H        4.787086   -2.728593   -0.158937
H        5.617701   -1.259521    0.375916
H        5.150148   -2.493372    1.560227
C        2.067081    2.368699   -0.799660
C        2.253480    2.225193    0.556688
H        1.219236    2.918300   -1.198149
H        2.857557    2.135947   -1.506222
H        1.559956    2.659845    1.270914
H        3.197925    1.874341    0.960674

34
Pd-C-t_167, G=-1123.209709 a.u.
C       -2.403301   -2.507318   -0.138996
C       -1.478455   -1.466180   -0.133696
C       -1.974519   -0.132903    0.036903
C       -3.382342    0.093956    0.198132
C       -4.278583   -1.002830    0.184480
C       -3.784685   -2.279182    0.017262
H       -2.041795   -3.523273   -0.267567
C       -3.821906    1.429874    0.368165
H       -5.342513   -0.820160    0.306718
H       -4.463566   -3.127782    0.005443
C       -2.909764    2.459157    0.375848
C       -1.545066    2.148650    0.209381
H       -4.884596    1.624170    0.492185
H       -3.214516    3.492558    0.505488
H       -0.806197    2.945190    0.212147
N       -1.088727    0.916295    0.045281
S        0.238882   -1.807069   -0.333632
Pd       1.086489    0.375253   -0.211286
C        2.990151   -0.410626   -0.423173
C        3.527475   -1.017754    0.871045
H        3.640396    0.400256   -0.775604
H        2.924074   -1.160708   -1.218142
H        2.859422   -1.818106    1.209033
H        3.534034   -0.265058    1.671945
C        4.951369   -1.577838    0.700248
H        4.975690   -2.362914   -0.065050
H        5.654894   -0.793411    0.393806
H        5.320354   -2.011578    1.637784
C        1.785778    2.407885   -0.865339
C        1.982837    2.317271    0.495025
H        0.901983    2.883526   -1.281475
H        2.593078    2.223978   -1.566936
H        1.263031    2.720579    1.202136
H        2.952758    2.057185    0.906673

38
Pd-C-t_168, G=-1162.827540 a.u.
C       -4.115683   -1.862428   -0.256284
C       -2.733361   -1.988056   -0.410496
C       -1.733330   -1.019761   -0.256862
C       -4.888567   -0.741836    0.070304
C       -1.897295    0.333047    0.055880
C       -4.462557    0.559757    0.321774
C       -3.157748    1.060594    0.316234
H       -4.676028   -2.778319   -0.428300
H       -2.391749   -2.977895   -0.701465
H       -5.960650   -0.909642    0.126311
H       -5.241430    1.284100    0.551216
C       -1.381806    2.415214    0.475078
H       -0.732507    3.271396    0.613877
C       -2.766194    2.387943    0.579482
H       -3.417573    3.217290    0.819291
N       -0.855085    1.198394    0.165694
S       -0.036740   -1.583720   -0.581672
C        0.223335   -2.759823    0.809940
H        1.239548   -3.143267    0.698411
H        0.112203   -2.256883    1.771272
H       -0.482778   -3.587266    0.719291
Pd       1.214913    0.484492   -0.195772
C        3.049766   -0.421236   -0.498111
C        3.629324   -0.946575    0.810998
H        3.716867    0.308303   -0.967408
H        2.865957   -1.222835   -1.222600
H        2.918871   -1.618204    1.311065
H        3.808251   -0.120273    1.510449
C        4.952844   -1.703827    0.579740
H        4.807875   -2.565523   -0.081652
H        5.704698   -1.052381    0.121000
H        5.357571   -2.069645    1.529506
C        2.016025    2.451740   -0.970507
C        2.304346    2.373416    0.372822
H        1.120594    2.951987   -1.329252
H        2.757161    2.204862   -1.724299
H        1.657448    2.827501    1.118590
H        3.288513    2.071838    0.717174

38
Pd-C-t_169, G=-1162.867428 a.u.
C       -2.462858   -2.356250   -0.570252
C       -1.564039   -1.359203   -0.243176
C       -2.016128   -0.032540    0.017018
C       -3.424299    0.221958   -0.013901
C       -4.321666   -0.828621   -0.342302
C       -3.850810   -2.089674   -0.625329
H       -2.100733   -3.357522   -0.784091
C       -3.869062    1.533978    0.286412
H       -5.386607   -0.616389   -0.370114
H       -4.536919   -2.888768   -0.886293
C       -2.950293    2.511052    0.591654
C       -1.580608    2.179325    0.568295
H       -4.933570    1.751036    0.272968
H       -3.253051    3.523568    0.834840
H       -0.839865    2.943995    0.784411
N       -1.116681    0.969292    0.285670
S        0.182967   -1.774363   -0.120462
C        0.272641   -2.290928    1.648882
H       -0.328472   -3.193926    1.773055
H        1.318847   -2.514202    1.866350
H       -0.086640   -1.494640    2.301875
Pd       1.087536    0.486530   -0.151898
C        2.966652   -0.194646   -0.685418
C        3.712714   -0.863661    0.461078
H        3.524819    0.661622   -1.074993
H        2.764814   -0.883603   -1.512918
H        3.166394   -1.747390    0.813475
H        3.794886   -0.183501    1.318961
C        5.127239   -1.298399    0.026372
H        5.084961   -2.006154   -0.808703
H        5.725765   -0.437267   -0.290695
H        5.649991   -1.784823    0.856816
C        1.593583    2.544925   -0.956561
C        2.021865    2.485438    0.347994
H        0.623696    2.960008   -1.216527
H        2.274843    2.378589   -1.785336
H        1.411262    2.861522    1.165098
H        3.058626    2.275681    0.592219

32
Pd-C-t_170, G=-1146.464762 a.u.
C       -2.882127   -2.190798   -0.138788
C       -1.815142   -1.313216   -0.127394
C       -1.979861    0.054473    0.068653
C       -3.297516    0.582894    0.263773
C       -4.392522   -0.300918    0.253799
C       -4.179034   -1.661359    0.055529
H       -5.403109    0.072563    0.399947
H       -5.022953   -2.345483    0.047301
C       -1.737779    2.204346    0.326832
H       -1.212803    3.150970    0.402134
N       -1.035069    1.041014    0.109271
C       -3.100793    1.989906    0.428347
H       -3.860484    2.741190    0.600848
H       -2.731388   -3.253866   -0.292880
Cl      -0.125038   -1.884432   -0.369163
Pd       1.002552    0.424296   -0.174517
C        2.890362   -0.376609   -0.420810
C        3.327362   -1.140404    0.826419
H        3.613598    0.406329   -0.677907
H        2.783886   -1.038640   -1.291113
H        2.577106   -1.896276    1.092286
H        3.390565   -0.456738    1.684174
C        4.690093   -1.834155    0.637891
H        4.653950   -2.555938   -0.186568
H        5.476614   -1.105106    0.408897
H        4.984258   -2.373849    1.545753
C        1.688098    2.366809   -0.888336
C        1.897887    2.296395    0.483897
H        0.790512    2.825793   -1.291815
H        2.502865    2.204662   -1.587726
H        1.173198    2.707878    1.180256
H        2.883765    2.082959    0.886214

32
Pd-C-t_171, G=-786.096257 a.u.
C       -2.506988   -2.333204   -0.312233
C       -1.558409   -1.342416   -0.219663
C       -1.880670   -0.019160    0.045379
C       -3.245567    0.354502    0.231194
C       -4.235074   -0.647471    0.140754
C       -3.862624   -1.960566   -0.125611
H       -5.285020   -0.400876    0.277835
H       -4.624155   -2.732192   -0.195859
C       -1.859858    2.124353    0.423960
H       -1.437390    3.113928    0.564245
N       -1.036894    1.053916    0.165417
C       -3.196942    1.763860    0.475841
H       -4.032460    2.424616    0.667675
H       -2.221883   -3.358705   -0.521105
F       -0.191798   -1.619679   -0.394464
Pd       0.996720    0.457110   -0.134852
C        2.812346   -0.462741   -0.382191
C        2.965712   -1.481796    0.741356
H        3.652955    0.239635   -0.416532
H        2.713677   -0.941563   -1.367490
H        2.059395   -2.097910    0.816259
H        3.076169   -0.965335    1.704465
C        4.177149   -2.411564    0.527658
H        4.079319   -2.975458   -0.407169
H        5.110318   -1.838266    0.477966
H        4.265352   -3.131651    1.349369
C        1.789400    2.308644   -0.918865
C        1.949076    2.292453    0.467216
H        0.932069    2.797481   -1.372397
H        2.623781    2.087466   -1.578035
H        1.224146    2.776289    1.115206
H        2.913744    2.065815    0.912231

40
Pd-C-t_172, G=-820.773429 a.u.
C        3.479148   -0.609749    0.332471
C        2.105170   -0.481660    0.147102
C        1.583871    0.793508   -0.068906
C        2.404101    1.959792   -0.112546
C        3.789489    1.806813    0.078079
C        4.307730    0.533787    0.298325
H        3.927486   -1.585164    0.502767
H        4.452616    2.668421    0.053763
H        5.377133    0.408282    0.446819
C        0.236199    2.483298   -0.450232
H       -0.702360    2.990668   -0.635464
C        1.458107   -2.546686   -0.945289
H        0.719644   -3.355189   -0.950004
H        1.414915   -2.014543   -1.898176
H        2.455803   -2.994675   -0.834659
N        0.265742    1.118955   -0.272877
N        1.154275   -1.602945    0.151688
C        1.172012   -2.305292    1.452238
H        0.424902   -3.105960    1.446422
H        2.153202   -2.753980    1.663230
H        0.931931   -1.595285    2.246814
C        1.498168    3.040836   -0.362363
H        1.742060    4.090080   -0.467579
Pd      -0.990082   -0.489299   -0.195075
C       -2.620194    0.738806   -0.448753
C       -2.985714    1.488697    0.829065
H       -3.458993    0.126215   -0.801443
H       -2.327912    1.420194   -1.254106
H       -2.121548    2.060187    1.185657
H       -3.236368    0.777556    1.627955
C       -4.176762    2.441369    0.616680
H       -3.948649    3.194799   -0.146915
H       -5.070224    1.896002    0.288227
H       -4.427722    2.969484    1.544331
C       -2.149100   -2.269265   -0.828502
C       -2.338227   -2.096964    0.528472
H       -1.418138   -2.977137   -1.208140
H       -2.879862   -1.917969   -1.550521
H       -1.763038   -2.665863    1.253317
H       -3.225219   -1.604154    0.914413

34
Pd-C-t_173, G=-800.201382 a.u.
C        3.477400    2.369725   -0.161251
C        2.106720    2.274130   -0.258494
C        1.258523    1.121877   -0.179609
C        4.474006    1.380567    0.044086
C        1.756044   -0.200816    0.028965
C        4.305842    0.022078    0.204038
C        3.095786   -0.704134    0.200630
H        3.866495    3.382295   -0.259244
H        1.553850    3.196099   -0.420236
H        5.496304    1.749703    0.078341
H        5.209509   -0.567920    0.351311
C        1.581721   -2.366320    0.293236
H        1.080514   -3.324213    0.376875
C        2.942707   -2.106124    0.368214
H        3.737407   -2.824495    0.524047
O       -0.015119    1.309299   -0.306251
N        0.863866   -1.227059    0.089603
Pd      -1.168546   -0.451916   -0.166810
C       -2.867467    0.660724   -0.434837
C       -3.067071    1.632504    0.723749
H       -3.744222    0.015809   -0.576070
H       -2.665989    1.192188   -1.373952
H       -2.149809    2.214350    0.870096
H       -3.242873    1.078628    1.656693
C       -4.246343    2.593106    0.483299
H       -4.085964    3.192924   -0.420649
H       -5.188030    2.044680    0.355986
H       -4.371324    3.283204    1.326651
C       -2.198683   -2.295798   -0.739304
C       -2.340425   -2.121770    0.627391
H       -1.417410   -2.932895   -1.144115
H       -2.995717   -2.024857   -1.425278
H       -1.674801   -2.619715    1.326827
H       -3.253473   -1.711154    1.048094

36
Pd-C-t_174, G=-801.349878 a.u.
C        2.568721    2.213971   -0.104029
C        1.585819    1.238334   -0.100535
C        1.934240   -0.100574    0.082235
C        3.286664   -0.503049    0.267585
C        4.286853    0.493112    0.264523
C        3.919756    1.819163    0.081013
H        5.333343    0.232258    0.402264
H        4.683523    2.592336    0.076331
C        1.883374   -2.268768    0.305502
H        1.448058   -3.261007    0.366203
N        1.081088   -1.170814    0.106471
O        0.203189    1.454269   -0.266969
C        3.222399   -1.925823    0.410414
H        4.048353   -2.606911    0.570662
C       -0.219500    2.780430   -0.581090
H       -1.299594    2.742886   -0.719012
H        0.025047    3.462748    0.240328
H        0.263402    3.122919   -1.502841
H        2.333032    3.263236   -0.242304
Pd      -0.931239   -0.531686   -0.172655
C       -2.792399    0.326504   -0.392249
C       -3.215766    1.036373    0.892406
H       -3.545613   -0.410510   -0.696712
H       -2.662326    1.030701   -1.227689
H       -2.422454    1.716233    1.232939
H       -3.347420    0.300931    1.697574
C       -4.521558    1.836656    0.727825
H       -4.416244    2.613088   -0.039788
H       -5.348465    1.183005    0.425508
H       -4.805518    2.327509    1.666312
C       -1.650371   -2.421960   -0.939717
C       -1.859172   -2.384352    0.437231
H       -0.765099   -2.894532   -1.354507
H       -2.464182   -2.230734   -1.632941
H       -1.145316   -2.835991    1.119697
H       -2.843021   -2.169166    0.843871

36
Pd-C-t_175, G=-801.331475 a.u.
C       -2.737382    1.606561    0.102620
C       -1.768944    0.614068    0.042266
C       -1.950720   -0.765532   -0.172909
C       -3.322097   -1.098790   -0.332957
C       -4.334530   -0.121552   -0.279750
C       -4.086620    1.233030   -0.065959
H       -3.601670   -2.132547   -0.505634
H       -5.362758   -0.450851   -0.413165
H       -4.890929    1.960145   -0.027487
C       -1.105966   -2.988804   -0.392904
H       -0.160123   -3.542325   -0.381008
H       -1.744508   -3.420301    0.398445
H       -1.596699   -3.211887   -1.356345
C       -0.692627    2.522176    0.423883
H        0.206037    3.094249    0.592276
N       -0.858865   -1.577475   -0.208941
O       -0.503877    1.158036    0.238294
C       -2.006857    2.835926    0.350666
H       -2.420048    3.829490    0.462321
Pd       0.987117   -0.531290    0.151378
C        2.613279    0.716086    0.424334
C        2.883173    1.534013   -0.836601
H        3.508568    0.163744    0.734788
H        2.303693    1.353536    1.265592
H        1.962231    2.031620   -1.170376
H        3.182017    0.868312   -1.657860
C        3.978478    2.597706   -0.631492
H        3.698036    3.307404    0.156410
H        4.927589    2.134228   -0.336571
H        4.153297    3.168026   -1.551657
C        2.081846   -2.203839    0.969725
C        2.333761   -2.117276   -0.399511
H        1.320979   -2.876393    1.354106
H        2.799540   -1.829220    1.693470
H        1.782955   -2.730257   -1.106652
H        3.258708   -1.682238   -0.766249

40
Pd-C-t_176, G=-1107.410657 a.u.
C        3.599726   -0.103342    0.284588
C        2.212008   -0.167948    0.129972
C        1.511103    1.031153   -0.073391
C        2.173047    2.297443   -0.131712
C        3.568169    2.327360    0.028586
C        4.264955    1.136906    0.235021
H        4.178627   -1.010715    0.443410
H        4.107357    3.271415   -0.008805
H        5.344585    1.162741    0.358773
C       -0.044171    2.541839   -0.423789
H       -1.039856    2.930996   -0.589093
C        1.866272   -2.788669   -1.125973
H        1.316420   -3.736692   -1.128780
H        1.776204   -2.330133   -2.115062
H        2.923644   -2.996608   -0.930056
N        0.154038    1.188959   -0.250205
C        1.528498   -2.527626    1.724608
H        0.971045   -3.470025    1.770296
H        2.597487   -2.746935    1.818883
H        1.223197   -1.900743    2.567473
C        1.135920    3.255702   -0.360117
H        1.242708    4.327439   -0.467084
P        1.153703   -1.638095    0.141473
Pd      -1.069849   -0.488512   -0.205792
C       -2.751584    0.718209   -0.441751
C       -3.147696    1.423047    0.853576
H       -3.572622    0.089479   -0.810250
H       -2.488906    1.429073   -1.231985
H       -2.302566    2.007601    1.235191
H       -3.381553    0.681679    1.630637
C       -4.363862    2.349610    0.670031
H       -4.154068    3.134047   -0.067358
H       -5.240088    1.790852    0.318155
H       -4.634255    2.839733    1.613379
C       -2.212556   -2.274480   -0.898727
C       -2.419275   -2.138402    0.458366
H       -1.469868   -2.964135   -1.288414
H       -2.934253   -1.900442   -1.618195
H       -1.845686   -2.718025    1.175615
H       -3.311658   -1.655183    0.843320

34
Pd-C-t_177, G=-1123.182564 a.u.
C       -3.942991   -2.105107   -0.040153
C       -2.567981   -2.188623   -0.170510
C       -1.576650   -1.171258   -0.139093
C       -4.786898   -0.991691    0.164690
C       -1.857940    0.204539    0.044655
C       -4.424916    0.335074    0.288632
C       -3.131385    0.885408    0.238463
H       -4.460491   -3.060765   -0.106320
H       -2.173483   -3.190361   -0.321580
H       -5.849520   -1.212346    0.232683
H       -5.232730    1.048689    0.444161
C       -1.425031    2.341749    0.257338
H       -0.809682    3.232830    0.308368
C       -2.804978    2.256580    0.370752
H       -3.500600    3.070430    0.528990
N       -0.853974    1.122440    0.062124
S        0.075156   -1.694703   -0.344870
Pd       1.190535    0.390982   -0.194976
C        3.010980   -0.565349   -0.433715
C        3.475036   -1.286195    0.831318
H        3.748198    0.187103   -0.743661
H        2.881600   -1.268430   -1.264837
H        2.727449   -2.030350    1.131378
H        3.550727   -0.576316    1.667158
C        4.835457   -1.981424    0.642459
H        4.787075   -2.728603   -0.158932
H        5.617694   -1.259530    0.375914
H        5.150140   -2.493377    1.560231
C        2.067088    2.368699   -0.799661
C        2.253485    2.225193    0.556687
H        1.219244    2.918300   -1.198152
H        2.857565    2.135949   -1.506222
H        1.559960    2.659845    1.270913
H        3.197929    1.874341    0.960675

36
Pd-C-t_178, G=-1124.349530 a.u.
C       -2.932830   -2.004341   -0.434141
C       -1.828675   -1.171306   -0.272620
C       -2.018068    0.173296    0.063522
C       -3.330258    0.713358    0.256528
C       -4.433355   -0.145005    0.105117
C       -4.227944   -1.481486   -0.235109
H       -5.445946    0.226497    0.245725
H       -5.082824   -2.140754   -0.359686
C       -1.743125    2.280818    0.547949
H       -1.203395    3.202248    0.741066
N       -1.056903    1.127385    0.244171
C       -3.114712    2.091037    0.573838
H       -3.864128    2.839664    0.796314
H       -2.802568   -3.046062   -0.714647
S       -0.132044   -1.714469   -0.507173
C        0.161176   -2.661302    1.044555
H        1.203275   -2.988804    1.045490
H       -0.043158   -2.036461    1.915271
H       -0.495947   -3.533533    1.043275
Pd       0.951019    0.483285   -0.181445
C        2.837202   -0.295213   -0.581733
C        3.556162   -0.790840    0.673105
H        3.428933    0.484507   -1.078196
H        2.698072   -1.108810   -1.304022
H        2.945141   -1.539370    1.195022
H        3.690395    0.033648    1.386695
C        4.932432   -1.406810    0.360401
H        4.835913   -2.263926   -0.316879
H        5.590159   -0.674992   -0.123959
H        5.430016   -1.753352    1.274401
C        1.556288    2.514415   -0.890954
C        1.892739    2.408298    0.441622
H        0.606598    2.942347   -1.197130
H        2.295523    2.366055   -1.672098
H        1.225431    2.768540    1.218912
H        2.910467    2.181761    0.744014

40
Pd-C-t_179, G=-841.020754 a.u.
C        2.621616    1.796820   -0.214656
C        1.710790    0.756545   -0.003709
C        2.048494   -0.578865    0.175315
C        3.417652   -0.860277    0.143302
C        4.364567    0.159289   -0.067810
C        3.989360    1.488463   -0.246212
H        3.767069   -1.878094    0.281238
H        5.416813   -0.105733   -0.090258
H        4.734621    2.259852   -0.410144
C        0.893965   -1.852025    1.871437
H        0.061461   -2.538630    2.047486
H        1.817940   -2.311485    2.246361
H        0.715107   -0.924682    2.420566
C        0.526582    2.624440   -0.247180
H       -0.409911    3.157775   -0.281935
N        0.992118   -1.558076    0.413174
C        1.215613   -2.812938   -0.343214
H        2.106369   -3.351736    0.002949
H        0.354265   -3.471565   -0.201841
H        1.329605   -2.584445   -1.405086
O        0.417888    1.247996   -0.015587
C        1.818589    2.993318   -0.366555
H        2.172608    3.999741   -0.541938
Pd      -1.070566   -0.467336   -0.179753
C       -2.664972    0.782834   -0.478039
C       -2.983199    1.459736    0.845420
H       -3.524457    0.247795   -0.889504
H       -2.267925    1.465613   -1.240358
H       -2.079996    1.901716    1.287282
H       -3.360331    0.724584    1.566976
C       -4.041830    2.570065    0.658578
H       -3.689466    3.346360   -0.029587
H       -4.975484    2.161793    0.257869
H       -4.263507    3.043552    1.620404
C       -2.075603   -2.014402   -1.374961
C       -2.442483   -2.164841   -0.044736
H       -1.271707   -2.605396   -1.804903
H       -2.726422   -1.515287   -2.086493
H       -1.944763   -2.891927    0.592055
H       -3.398620   -1.798773    0.318113

34
Pd-C-t_180, G=-820.440174 a.u.
C        3.455750    2.403701   -0.231713
C        2.096056    2.224112   -0.291574
C        1.302847    1.027238   -0.173105
C        4.519150    1.473837   -0.033962
C        1.928782   -0.243432    0.046360
C        4.440543    0.118820    0.152981
C        3.255206   -0.666487    0.190318
H        3.781514    3.433782   -0.357103
H        1.484364    3.107253   -0.455220
H        5.516481    1.904826   -0.032837
H        5.372167   -0.424271    0.288050
C        1.883695   -2.434084    0.356104
H        1.357859   -3.371341    0.457455
C        3.192528   -2.091415    0.389616
H        4.031211   -2.757204    0.537571
O        0.037764    1.134033   -0.268554
O        1.097279   -1.330867    0.149383
Pd      -1.328256   -0.501896   -0.148479
C       -2.848622    0.827495   -0.445253
C       -2.983610    1.720668    0.769768
H       -3.757391    0.268505   -0.681058
H       -2.472371    1.345672   -1.333410
H       -2.019259    2.183182    1.004716
H       -3.296082    1.139310    1.645561
C       -4.027706    2.828190    0.497727
H       -3.731046    3.453870   -0.350711
H       -5.014335    2.404607    0.281652
H       -4.121737    3.472370    1.378002
C       -2.536564   -2.222388   -0.803299
C       -2.724068   -2.052260    0.556987
H       -1.813058   -2.939510   -1.185080
H       -3.261272   -1.858320   -1.525906
H       -2.156197   -2.634175    1.279612
H       -3.605340   -1.550611    0.946377

32
Pd-C-t_181, G=-781.957920 a.u.
C        2.331459   -2.123192    0.343016
C        3.553025   -1.540350    0.377159
C        3.353441   -0.118979    0.175065
C        1.973935    0.036902    0.030763
C        4.169960    1.023682    0.100570
C        1.287933    1.242643   -0.186249
C        2.138295    2.364570   -0.255449
C        3.532792    2.245227   -0.114530
H        5.248278    0.959250    0.205666
H        1.996418   -3.144298    0.445376
H        4.492550   -2.054821    0.528165
H        4.133837    3.149280   -0.177684
O        1.331643   -1.190472    0.132083
O       -0.031117    1.311134   -0.313441
H        1.683442    3.336489   -0.422540
Pd      -0.998186   -0.493654   -0.164375
C       -2.712365    0.562213   -0.455158
C       -2.986563    1.478950    0.725711
H       -3.528703   -0.143634   -0.644162
H       -2.476025    1.118624   -1.367329
H       -2.100119    2.093302    0.911489
H       -3.172681    0.889602    1.633401
C       -4.201279    2.388290    0.455920
H       -4.031915    3.020493   -0.423429
H       -5.111577    1.802504    0.278291
H       -4.387608    3.046763    1.312274
C       -1.895144   -2.418149   -0.711673
C       -2.060285   -2.232295    0.651081
H       -1.069577   -3.009598   -1.100305
H       -2.701965   -2.220570   -1.411349
H       -1.370409   -2.675532    1.365066
H       -3.002825   -1.882137    1.061828

32
Pd-C-t_182, G=-1166.712661 a.u.
C        0.754772    2.278325   -0.520949
C        2.051270    2.644089   -0.495990
C        2.825323    1.457931   -0.193794
C        1.888567    0.425023   -0.055106
C        4.187476    1.166750   -0.032701
C        2.251837   -0.881477    0.231078
C        3.602205   -1.170796    0.390923
C        4.555076   -0.144434    0.258275
H        4.937993    1.943666   -0.133649
H       -0.166157    2.807498   -0.704503
H        2.429504    3.641273   -0.673662
H        5.603525   -0.392678    0.386870
O        0.609055    0.909221   -0.249298
H        3.913895   -2.184970    0.615737
Cl       1.018440   -2.134564    0.384233
Pd      -1.179915   -0.557717   -0.136549
C       -2.601762    0.884545   -0.385075
C       -2.684625    1.685920    0.898661
H       -3.552410    0.430016   -0.671369
H       -2.183920    1.431874   -1.239622
H       -1.690394    2.022920    1.219259
H       -3.091098    1.069119    1.708285
C       -3.592509    2.923793    0.699266
H       -3.201044    3.587674   -0.079055
H       -4.607893    2.628735    0.416112
H       -3.650915    3.491333    1.633237
C       -2.483684   -2.094030   -1.022992
C       -2.732205   -2.032845    0.341571
H       -1.790300   -2.823907   -1.434426
H       -3.142006   -1.610289   -1.739113
H       -2.249059   -2.722479    1.029928
H       -3.600006   -1.507758    0.730644

32
Pd-C-t_183, G=-806.348871 a.u.
C        0.915454    2.257921   -0.497188
C        2.238524    2.513006   -0.440068
C        2.908880    1.263087   -0.137945
C        1.884246    0.318079   -0.034095
C        4.235087    0.841308    0.049910
C        2.124625   -1.015218    0.241423
C        3.425075   -1.443486    0.428271
C        4.470861   -0.502974    0.330100
H        5.058891    1.543300   -0.022246
H        0.044843    2.863265   -0.692862
H        2.699523    3.478477   -0.596468
H        5.489127   -0.847131    0.477928
O        0.650912    0.901736   -0.247214
H        3.623853   -2.487458    0.645006
F        1.054109   -1.873666    0.317858
Pd      -1.090413   -0.610852   -0.117587
C       -2.598305    0.723667   -0.409810
C       -2.701895    1.596035    0.823409
H       -3.521308    0.189289   -0.643952
H       -2.226305    1.238999   -1.304530
H       -1.724387    2.015680    1.093268
H       -3.050218    1.009160    1.680792
C       -3.692835    2.758389    0.567144
H       -3.361967    3.391838   -0.262622
H       -4.693211    2.381536    0.332033
H       -3.765666    3.381082    1.464168
C       -2.265937   -2.299157   -0.879662
C       -2.491966   -2.178874    0.485189
H       -1.513555   -2.985573   -1.262644
H       -2.981469   -1.924977   -1.606699
H       -1.926894   -2.775278    1.198653
H       -3.397445   -1.714587    0.866096

36
Pd-C-t_184, G=-821.608703 a.u.
C        0.650591    2.467909   -0.452247
C        1.949239    2.827497   -0.393608
C        2.719807    1.626667   -0.137591
C        1.782686    0.596425   -0.059540
C        4.079246    1.314262    0.028859
C        2.097756   -0.738886    0.169656
C        3.448107   -1.039093    0.333813
C        4.415208   -0.014281    0.262133
H        4.843140    2.082402   -0.023645
H       -0.267795    3.006688   -0.622055
H        2.330022    3.831572   -0.519515
H        5.457608   -0.285730    0.394591
O        0.502742    1.089687   -0.247264
O        1.041003   -1.629661    0.210026
H        3.771415   -2.056913    0.516484
C        1.350919   -3.012275    0.456107
H        1.995839   -3.404773   -0.335767
H        1.832773   -3.126250    1.431689
H        0.398934   -3.542874    0.452324
Pd      -1.093379   -0.530360   -0.157129
C       -2.656243    0.753709   -0.391153
C       -2.824702    1.549265    0.889603
H       -3.557919    0.206546   -0.675484
H       -2.302733    1.345414   -1.245241
H       -1.872083    1.994713    1.203466
H       -3.155900    0.895298    1.704708
C       -3.864556    2.676864    0.690131
H       -3.552665    3.375539   -0.093728
H       -4.842507    2.269888    0.413325
H       -3.982257    3.240541    1.620936
C       -2.239513   -2.198752   -0.998090
C       -2.476183   -2.140465    0.368837
H       -1.481971   -2.861411   -1.410320
H       -2.954214   -1.799946   -1.712280
H       -1.919292   -2.765342    1.063333
H       -3.389100   -1.702076    0.761548

38
Pd-C-t_185, G=-1126.437815 a.u.
C       -3.866936    2.092487    0.475486
C       -2.505685    2.090124    0.260909
C       -1.611279    1.033543   -0.108031
C       -4.832285    1.048927    0.385188
C       -2.095505   -0.300176   -0.228157
C       -4.619680   -0.273348    0.097083
C       -3.366879   -0.894699   -0.163563
H       -4.278796    3.061407    0.748528
H       -2.035861    3.060178    0.383983
H       -5.859929    1.345998    0.575625
H       -5.485785   -0.929773    0.079928
C       -1.839987   -2.481061   -0.580107
H       -1.227123   -3.344549   -0.788979
C       -3.168123   -2.299514   -0.401470
H       -3.935260   -3.060513   -0.430986
O       -1.170648   -1.288113   -0.474732
P        0.076898    1.360370   -0.567394
C        0.473420    3.042040    0.115843
H        1.543402    3.208336   -0.039307
H       -0.054818    3.827899   -0.432847
H        0.260439    3.133345    1.185825
Pd       1.274932   -0.562802    0.104060
C        2.961896    0.518422    0.582818
C        3.730607    0.967932   -0.647876
H        3.540943   -0.169015    1.206250
H        2.605476    1.347501    1.199938
H        3.118782    1.637590   -1.263675
H        3.980240    0.107944   -1.281048
C        5.032550    1.690570   -0.241037
H        4.824023    2.578517    0.366176
H        5.690191    1.032922    0.337971
H        5.579088    2.012459   -1.133694
C        1.953981   -2.462163    1.222094
C        2.470293   -2.553071   -0.042215
H        1.010365   -2.936022    1.483376
H        2.546627   -2.098589    2.056388
H        1.954721   -3.096390   -0.830609
H        3.489805   -2.251105   -0.262614

40
Pd-C-t_186, G=-1127.676822 a.u.
C       -3.482304   -0.780180   -0.291494
C       -2.174126   -0.302576   -0.126212
C       -1.830457    1.039382    0.020533
C       -2.903663    1.944357   -0.004151
C       -4.226492    1.502095   -0.167284
C       -4.531764    0.149008   -0.311869
H       -2.716950    3.008997    0.104290
H       -5.027183    2.234733   -0.180742
H       -5.560135   -0.174830   -0.437509
C        0.028969    2.435127    1.803836
H        1.058406    2.769189    1.966938
H       -0.625775    3.312098    1.777253
H       -0.266352    1.791811    2.636861
C       -2.049409   -2.507419   -0.304697
H       -1.490287   -3.429745   -0.334128
C        0.286211    2.737219   -1.079371
H       -0.394963    3.590429   -0.998514
H        1.313749    3.097404   -0.971152
H        0.173808    2.282574   -2.067195
O       -1.283833   -1.355482   -0.131973
C       -3.364318   -2.217794   -0.404359
H       -4.163060   -2.932939   -0.542985
P       -0.075391    1.490920    0.226257
Pd       1.040321   -0.582753    0.175108
C        2.883649    0.315882    0.375124
C        3.513509    0.619357   -0.976970
H        3.457992   -0.420389    0.946007
H        2.766052    1.211469    0.991053
H        2.894987    1.326782   -1.541497
H        3.579355   -0.289489   -1.586898
C        4.928104    1.210241   -0.800325
H        4.902008    2.144287   -0.228064
H        5.588824    0.511610   -0.275524
H        5.372861    1.425151   -1.777568
C        1.748241   -2.663554    1.024589
C        2.015061   -2.677784   -0.312085
H        0.812775   -3.048730    1.423519
H        2.512247   -2.417282    1.756265
H        1.306656   -3.082028   -1.031254
H        3.004473   -2.444588   -0.693796

34
Pd-C-t_187, G=-1143.412860 a.u.
C        3.933117    2.174506   -0.104892
C        2.558295    2.185707   -0.204303
C        1.600245    1.123656   -0.140364
C        4.844260    1.103001    0.094355
C        2.015279   -0.218232    0.057510
C        4.558691   -0.231289    0.241909
C        3.273531   -0.831544    0.225792
H        4.398446    3.153200   -0.194497
H        2.110179    3.163487   -0.358881
H        5.893674    1.381738    0.134010
H        5.394854   -0.910187    0.386986
C        1.676159   -2.398685    0.309891
H        1.026767   -3.258454    0.373565
C        3.016515   -2.237017    0.385709
H        3.754882   -3.011740    0.537703
O        1.051112   -1.195342    0.111596
S       -0.047337    1.583038   -0.315312
Pd      -1.325584   -0.438716   -0.176161
C       -3.048133    0.660952   -0.432105
C       -3.426586    1.407152    0.833839
H       -3.810905   -0.057710   -0.743001
H       -2.802105    1.318932   -1.270781
H       -2.624322    2.090708    1.132559
H       -3.576198    0.706970    1.664818
C       -4.725699    2.212064    0.608954
H       -4.603108    2.948583   -0.192355
H       -5.562554    1.556581    0.344057
H       -4.994266    2.749577    1.524326
C       -2.317996   -2.363537   -0.823109
C       -2.521241   -2.225769    0.529993
H       -1.498650   -2.962307   -1.214671
H       -3.076773   -2.079196   -1.546061
H       -1.872687   -2.714358    1.253533
H       -3.450487   -1.826572    0.925222

32
Pd-C-t_188, G=-1104.934723 a.u.
C        0.750863    2.309706   -0.481734
C        2.054803    2.660830   -0.435411
C        2.813124    1.459226   -0.151750
C        1.869865    0.433173   -0.044386
C        4.168766    1.136570    0.018185
C        2.128131   -0.911254    0.216738
C        3.496239   -1.195413    0.380480
C        4.480423   -0.196544    0.283391
H        4.943517    1.893304   -0.055499
H       -0.162694    2.853486   -0.661391
H        2.443008    3.658920   -0.587094
H        5.520689   -0.480616    0.419911
O        0.592770    0.949309   -0.244801
H        3.790685   -2.219841    0.587647
S        0.835462   -2.106277    0.329040
Pd      -1.063686   -0.578037   -0.132581
C       -2.553337    0.842843   -0.429390
C       -2.749463    1.673917    0.834932
H       -3.492028    0.375122   -0.748570
H       -2.171703    1.443411   -1.267854
H       -1.786229    2.069616    1.186043
H       -3.127126    1.036439    1.645706
C       -3.724135    2.849594    0.628276
H       -3.360676    3.533941   -0.148073
H       -4.712537    2.491380    0.316987
H       -3.849246    3.425200    1.553200
C       -2.335743   -2.135372   -0.954842
C       -2.572513   -2.032622    0.413662
H       -1.648769   -2.880031   -1.344993
H       -3.005147   -1.672709   -1.674096
H       -2.085216   -2.705069    1.113193
H       -3.438673   -1.494824    0.788466

36
Pd-C-t_189, G=-1144.599389 a.u.
C        0.605088    2.515875   -0.112108
C        1.889532    2.909514   -0.226451
C        2.704490    1.713032   -0.192543
C        1.808596    0.646057   -0.050159
C        4.075913    1.429482   -0.270897
C        2.187391   -0.690537    0.015325
C        3.558825   -0.951388   -0.078628
C        4.483994    0.098245   -0.212573
H        4.803308    2.227275   -0.381659
H       -0.336109    3.040830   -0.084658
H        2.230713    3.930831   -0.323947
H        5.540367   -0.140985   -0.280510
O        0.511469    1.123056    0.003847
H        3.907759   -1.979086   -0.053474
S        0.964420   -1.989804    0.169096
C        0.993433   -2.318002    1.982531
H        0.246992   -3.092704    2.175372
H        1.980550   -2.691719    2.260648
H        0.753717   -1.416418    2.548650
Pd      -1.153215   -0.478931   -0.238716
C       -2.637363    0.923030   -0.432554
C       -2.902980    1.504625    0.945302
H       -3.531917    0.492770   -0.888982
H       -2.176550    1.628892   -1.135541
H       -1.966357    1.815206    1.428569
H       -3.357936    0.747640    1.595497
C       -3.846433    2.726503    0.857717
H       -3.412137    3.524362    0.245180
H       -4.810057    2.449518    0.417970
H       -4.032405    3.128871    1.858644
C       -2.265860   -1.861116   -1.550153
C       -2.673042   -2.065727   -0.239221
H       -1.496723   -2.483684   -1.999814
H       -2.857294   -1.262808   -2.237049
H       -2.247031   -2.869494    0.355510
H       -3.603006   -1.643580    0.130693

38
Pd-C-t_190, G=-836.039089 a.u.
C        3.415501    0.783986    0.351559
C        3.863040   -0.490005    0.417779
C        1.621595   -0.614516    0.072773
H        4.859098   -0.876781    0.571048
N        2.757949   -1.321879    0.245010
N        2.038659    0.696693    0.139281
C        2.861274   -2.780289    0.268392
H        3.582266   -3.112539   -0.483135
H        3.186286   -3.116948    1.256783
H        1.887360   -3.208858    0.043881
H        3.953024    1.713283    0.438427
C        1.129757    1.768780   -0.004509
C        1.548703    3.099006    0.018021
N       -0.161378    1.419151   -0.168374
C        0.593160    4.099634   -0.135448
H        2.592666    3.354399    0.148073
C       -1.073403    2.396298   -0.319478
C       -0.744139    3.745945   -0.308441
H        0.895516    5.141961   -0.121760
H       -2.098010    2.073652   -0.452715
H       -1.519338    4.493219   -0.433997
Pd      -0.542698   -0.747724   -0.204365
C       -2.597670   -0.518987   -0.392230
C       -3.235052   -0.130751    0.940657
H       -3.048904   -1.436921   -0.783579
H       -2.719434    0.254430   -1.162249
H       -2.745759    0.756596    1.365027
H       -3.086152   -0.933673    1.674676
C       -4.744833    0.146720    0.804084
H       -4.936800    0.974226    0.110758
H       -5.275290   -0.733779    0.424663
H       -5.180619    0.411031    1.773789
C       -0.735103   -2.789667   -1.097004
C       -0.962752   -2.894724    0.258757
H        0.240740   -2.988389   -1.529719
H       -1.559108   -2.735244   -1.801531
H       -0.177269   -3.187781    0.948782
H       -1.973237   -2.932900    0.652670

40
Pd-C-t_191, G=-912.252638 a.u.
C        3.143396   -0.614284    0.235595
C        3.113693   -1.980239    0.325472
C        0.944608   -1.313879    0.053503
H        3.912288   -2.693931    0.456345
N        1.783051   -2.366017    0.212622
N        1.798100   -0.241767    0.070957
C        1.363414   -3.766234    0.268214
H        1.851995   -4.332816   -0.528895
H        1.630597   -4.197130    1.236853
H        0.284205   -3.814725    0.136689
C        1.398315    1.081275   -0.061628
C        2.386144    2.086200   -0.035819
N        0.082019    1.304389   -0.208249
C        1.928174    3.407012   -0.181385
C       -0.321491    2.577383   -0.348301
C        0.569533    3.652009   -0.339914
H        2.641251    4.226261   -0.170212
H       -1.386480    2.733379   -0.469266
H        0.191238    4.661333   -0.456698
C        3.776148    1.711078    0.133652
H        4.521212    2.499861    0.152565
C        4.144458    0.410164    0.265796
H        5.183015    0.125584    0.392969
Pd      -1.116120   -0.561636   -0.198006
C       -2.904230    0.469453   -0.380053
C       -3.320746    1.092570    0.950434
H       -3.686245   -0.195759   -0.761039
H       -2.706512    1.220696   -1.156020
H       -2.513533    1.715627    1.358918
H       -3.497920    0.305316    1.694970
C       -4.595850    1.947844    0.815743
H       -4.448672    2.774750    0.110852
H       -5.437305    1.347594    0.452093
H       -4.880182    2.375763    1.783276
C       -2.101633   -2.379993   -1.043607
C       -2.331282   -2.362791    0.316151
H       -1.284355   -2.949587   -1.475490
H       -2.851139   -2.024729   -1.743999
H       -1.708413   -2.924641    1.005758
H       -3.271642   -1.999252    0.718181

36
Pd-C-t_192, G=-797.514998 a.u.
C        3.339297    1.180283    0.309241
C        0.967294    1.942376   -0.025917
C        1.005611    3.325842   -0.040003
C        3.908372   -0.052612    0.391597
C        1.677788   -0.355640    0.072824
H        4.935867   -0.347934    0.539388
N        2.880119   -0.975385    0.249407
N        1.985421    0.972894    0.116447
C        3.087608   -2.414624    0.233506
H        3.521233   -2.738642   -0.719228
H        3.760488   -2.703269    1.046428
H        2.129399   -2.912224    0.376997
C       -1.104630    2.568493   -0.328250
H       -2.169130    2.460576   -0.481649
C       -0.345526    3.725990   -0.236093
H       -0.712620    4.742195   -0.303227
H        3.770860    2.166029    0.377400
H        1.872347    3.964841    0.070139
N       -0.298795    1.466480   -0.196797
Pd      -0.495556   -0.600537   -0.208303
C       -2.556752   -0.438767   -0.434085
C       -3.262006   -0.066568    0.870403
H       -2.953092   -1.384518   -0.829393
H       -2.705965    0.330568   -1.200401
H       -2.839409    0.864090    1.267549
H       -3.076117   -0.835084    1.634761
C       -4.782445    0.100810    0.697154
H       -5.010935    0.892289   -0.027287
H       -5.244876   -0.824617    0.330966
H       -5.265961    0.365132    1.646000
C       -0.542741   -2.691568   -0.951080
C       -0.799987   -2.715618    0.404296
H        0.451610   -2.877565   -1.344704
H       -1.351351   -2.733532   -1.674113
H       -0.018361   -2.921945    1.129524
H       -1.816922   -2.779998    0.777831

38
Pd-C-t_193, G=-873.725018 a.u.
C        3.213635    0.000435    0.210051
C        1.191370    1.275709   -0.084568
C        1.875410    2.490039   -0.090594
C        3.296927    2.439043    0.065133
C        3.949744    1.232739    0.212437
C        3.454829   -1.357920    0.317491
C        1.185039   -1.127930    0.056852
H        3.880609    3.356271    0.068681
H        5.027196    1.194826    0.330512
H        4.374480   -1.905751    0.449256
N        2.221955   -1.998976    0.221920
N        1.825852    0.072730    0.056430
C        2.070714   -3.443839    0.289456
H        2.613579   -3.925414   -0.530580
H        2.454588   -3.824306    1.241655
H        1.011118   -3.686798    0.208894
C       -0.362594    2.737207   -0.352935
H       -1.367589    3.112852   -0.491274
C        0.821135    3.453296   -0.270318
H        0.919605    4.529316   -0.332476
N       -0.135354    1.369951   -0.234806
Pd      -1.013082   -0.557819   -0.208884
C       -2.886836    0.296317   -0.415559
C       -3.381074    0.926410    0.885344
H       -3.590052   -0.468619   -0.770849
H       -2.772012    1.046352   -1.206369
H       -2.654245    1.667278    1.238816
H       -3.448252    0.164252    1.674626
C       -4.756766    1.599470    0.726777
H       -4.720870    2.396817   -0.025661
H       -5.518225    0.877222    0.406694
H       -5.092330    2.044618    1.671572
C       -1.755868   -2.511817   -0.927080
C       -1.960691   -2.449452    0.437610
H       -0.881704   -3.000165   -1.345999
H       -2.561465   -2.302444   -1.624245
H       -1.255975   -2.890175    1.136060
H       -2.933718   -2.190642    0.843936

35
Pd-C-t_194, G=-780.321029 a.u.
C        2.277678   -0.168987    0.169191
C        3.597302   -0.614905    0.380651
C        3.535138   -2.013131    0.441890
C        2.184144   -2.358409    0.265416
N        1.427722   -1.253381    0.101153
H        4.483477    0.000097    0.477683
H        4.359007   -2.698787    0.594660
H        1.742349   -3.349044    0.252001
C        1.725626    1.142802    0.022858
C        2.504713    2.323862    0.061787
N        0.368403    1.239700   -0.168366
C        1.907493    3.558340   -0.096225
H        3.574668    2.237223    0.215638
C       -0.197168    2.450486   -0.325456
C        0.519408    3.634727   -0.297832
H        2.509584    4.462597   -0.066514
H       -1.270222    2.455310   -0.479398
H        0.011006    4.583362   -0.429969
Pd      -0.613041   -0.675158   -0.191165
C       -2.516194    0.093695   -0.430094
C       -3.084092    0.666257    0.869960
H       -3.183674   -0.685274   -0.821928
H       -2.432594    0.865252   -1.208069
H       -2.398159    1.413935    1.290089
H       -3.158511   -0.127569    1.626001
C       -4.471036    1.308042    0.684324
H       -4.429978    2.137792   -0.032327
H       -5.195730    0.578705    0.302066
H       -4.858304    1.701805    1.632045
C       -1.244604   -2.646063   -0.963317
C       -1.489588   -2.618025    0.395104
H       -0.323939   -3.064916   -1.358330
H       -2.039247   -2.468419   -1.681643
H       -0.770145   -3.020115    1.102330
H       -2.485480   -2.421060    0.780183

35
Pd-C-t_195, G=-800.567129 a.u.
C       -0.588975    2.767616   -0.372198
C        0.370106    3.726308   -0.336238
C        1.618801    3.055950   -0.142385
C        1.356643    1.716544   -0.069181
O       -0.011095    1.527049   -0.208159
H       -1.659757    2.774641   -0.496974
H        0.213986    4.790797   -0.437850
H        2.590208    3.524137   -0.071252
C        2.176951    0.527623    0.105070
C        3.565539    0.635141    0.279869
N        1.559133   -0.679977    0.090011
C        4.323138   -0.517923    0.438406
H        4.036515    1.611656    0.291106
C        2.305551   -1.786556    0.245712
C        3.683463   -1.759848    0.421345
H        5.397967   -0.450078    0.574318
H        1.771378   -2.731808    0.227411
H        4.235334   -2.685396    0.541928
Pd      -0.704905   -0.653587   -0.181561
C       -2.699501   -0.240938   -0.362373
C       -3.198330    0.332280    0.955568
H       -3.272289   -1.116945   -0.677810
H       -2.692395    0.489412   -1.183545
H       -2.541951    1.141508    1.304243
H       -3.182682   -0.439776    1.734524
C       -4.635503    0.881328    0.817565
H       -4.687103    1.684234    0.073641
H       -5.331059    0.093049    0.511039
H       -4.979589    1.283754    1.775801
C       -1.007987   -2.625373   -1.096412
C       -1.226554   -2.730843    0.270400
H       -0.043474   -2.870769   -1.533763
H       -1.837042   -2.551473   -1.794014
H       -0.443630   -3.073605    0.942297
H       -2.233993   -2.752743    0.675018

37
Pd-C-t_196, G=-876.756402 a.u.
C        3.849779    1.800476   -0.078759
C        2.452250    1.880515   -0.193666
C        1.533150    0.816640   -0.106864
C        4.635603    0.671418    0.145329
C        1.703240   -0.547423    0.099023
C        4.254892   -0.669277    0.312344
C        2.978986   -1.234914    0.296893
H        4.383710    2.742602   -0.177009
H        5.704908    0.856494    0.198726
H        5.072612   -1.368254    0.476380
O        0.256268    1.299938   -0.268660
N        0.676420   -1.421807    0.144450
C        1.239647   -2.654856    0.366366
H        0.610348   -3.533196    0.444602
C        0.359005    2.673043   -0.463036
C        1.647786    3.063885   -0.425712
H        2.014166    4.073685   -0.547305
H       -0.577134    3.188987   -0.608300
C        2.618050   -2.598194    0.465396
H        3.292108   -3.426009    0.637336
Pd      -1.350953   -0.537966   -0.146477
C       -3.029570    0.606817   -0.330652
C       -3.179805    1.391561    0.963852
H       -3.921487    0.021102   -0.568773
H       -2.776629    1.235673   -1.196531
H       -2.229845    1.870964    1.242551
H       -3.443263    0.716306    1.787194
C       -4.265411    2.484034    0.839832
H       -4.020161    3.202204    0.049425
H       -5.239811    2.043610    0.604294
H       -4.359727    3.033346    1.782193
C       -2.360717   -2.205147   -1.153125
C       -2.596685   -2.294006    0.214356
H       -1.552708   -2.762737   -1.618985
H       -3.110650   -1.799357   -1.825733
H       -1.986786   -2.933354    0.846944
H       -3.542125   -1.969919    0.639597

33
Pd-C-t_197, G=-762.044421 a.u.
C       -0.215291    2.758156   -0.359844
C        0.818279    3.629146   -0.268143
C        2.011673    2.864771   -0.045467
C        1.657333    1.542081   -0.009897
O        0.271870    1.466914   -0.202261
H       -1.276505    2.841798   -0.524630
H        0.747255    4.705163   -0.351651
H        3.014753    3.248303    0.071269
C        2.317304    0.280024    0.161031
C        3.667511   -0.022115    0.375482
N        1.577260   -0.886390    0.119886
C        3.749154   -1.425980    0.467362
H        4.480547    0.688894    0.454084
C        2.450266   -1.911797    0.305684
H        4.641397   -2.017048    0.631725
H        2.108916   -2.941210    0.315409
Pd      -0.520214   -0.635196   -0.178608
C       -2.498065   -0.109903   -0.427840
C       -3.050681    0.519684    0.849375
H       -3.111278   -0.962270   -0.744704
H       -2.468326    0.610239   -1.259084
H       -2.388267    1.325595    1.194189
H       -3.067913   -0.224902    1.656869
C       -4.470405    1.087816    0.663250
H       -4.486659    1.866598   -0.108869
H       -5.171993    0.302850    0.356569
H       -4.843983    1.529303    1.594778
C       -0.880531   -2.620781   -0.968504
C       -1.117950   -2.632983    0.401936
H        0.083708   -2.920649   -1.368372
H       -1.701565   -2.566786   -1.677346
H       -0.346422   -2.951539    1.096967
H       -2.131207   -2.594624    0.791113

23
Pd-D-c_031, G=-960.884826 a.u., freq(imag)=i322.93
C       -3.038412    1.125991    0.034100
H       -3.842440    1.848596   -0.017597
C       -3.247195   -0.141884    0.353156
H       -4.205517   -0.585995    0.590013
F       -2.228581   -1.053203    0.417660
Cl      -1.459900    1.776742   -0.335964
Pd       0.006032   -0.530353   -0.090543
C        2.466434    1.009799    0.712480
C        2.129920    0.206703   -0.536072
H        1.563641    1.307566    1.258417
H        3.062230    0.397595    1.399346
H        3.025681   -0.068529   -1.090910
H        1.496140    0.719693   -1.275261
C        3.265596    2.269901    0.323239
H        4.200835    2.008103   -0.183226
H        2.689710    2.924756   -0.339704
H        3.517570    2.840013    1.222779
C        2.067195   -1.815479   -0.283538
C        0.831958   -2.370806    0.175454
H        2.879838   -1.743910    0.434225
H        2.371790   -2.075477   -1.293361
H        0.271117   -3.020174   -0.499032
H        0.714512   -2.587143    1.238833

23
Pd-D-c_032, G=-899.113663 a.u., freq(imag)=i407.75
C        2.698805   -1.403445    0.013703
H        3.422085   -2.216585   -0.022503
C        3.187893   -0.207412    0.332388
H        4.197396    0.094417    0.570943
F        2.327808    0.906980    0.404681
S        1.030498   -1.810252   -0.343420
Pd       0.172083    0.476021   -0.080743
C       -2.530641   -0.793645    0.695746
C       -2.059214   -0.056097   -0.554377
H       -1.678142   -1.233687    1.221822
H       -3.003259   -0.087467    1.392051
H       -2.907836    0.278683   -1.152071
H       -1.477549   -0.683590   -1.237496
C       -3.536019   -1.900612    0.335875
H       -4.419048   -1.491362   -0.170799
H       -3.081719   -2.646334   -0.326177
H       -3.876981   -2.419463    1.238787
C       -1.793827    1.896981   -0.310714
C       -0.540552    2.388718    0.190712
H       -2.643253    1.927235    0.368047
H       -2.044978    2.193050   -1.326257
H        0.060612    3.021710   -0.463157
H       -0.460077    2.620712    1.253568

27
Pd-D-c_033, G=-938.775356 a.u., freq(imag)=i349.53
C        2.933661    0.610291   -0.538882
H        3.813349    1.226018   -0.702189
C        3.035752   -0.702540   -0.701507
H        3.919591   -1.259286   -0.987694
F        1.966465   -1.541422   -0.516964
S        1.411419    1.454765   -0.166749
C        1.813864    2.193929    1.470732
H        0.933940    2.764397    1.778100
H        2.038115    1.419376    2.204956
H        2.658501    2.876893    1.356764
Pd      -0.108733   -0.612114    0.105632
C       -2.532447    0.947437   -0.881764
C       -2.182319    0.383744    0.488645
H       -1.637329    1.086961   -1.497762
H       -3.177795    0.243831   -1.420848
H       -3.063942    0.290845    1.121314
H       -1.482980    0.989645    1.076882
C       -3.263740    2.295176   -0.728167
H       -4.189841    2.184038   -0.153520
H       -2.636949    3.039019   -0.223824
H       -3.525224    2.691512   -1.714331
C       -2.277717   -1.639315    0.631002
C       -1.125073   -2.378928    0.224158
H       -3.130420   -1.635170   -0.042321
H       -2.535062   -1.681407    1.685662
H       -0.578090   -2.946066    0.979445
H       -1.096934   -2.795557   -0.784338

27
Pd-D-c_034, G=-570.729544 a.u., freq(imag)=i345.55
C       -2.522105    1.374011    0.087854
H       -3.209499    2.223816    0.080875
C       -3.037187    0.023713    0.444919
H       -4.097328   -0.092500    0.705964
N       -1.279244    1.471182   -0.202462
O       -2.297408   -0.957839    0.448344
C       -0.727422    2.765620   -0.572418
H        0.102179    2.996490    0.104216
H       -0.315923    2.688852   -1.585171
H       -1.468819    3.571146   -0.538043
Pd      -0.211587   -0.567355   -0.080222
C        2.398974    0.716279    0.764606
C        1.952927    0.050273   -0.533013
H        1.540742    1.087129    1.338079
H        2.899292   -0.019289    1.405740
H        2.810811   -0.265532   -1.124574
H        1.381910    0.698046   -1.211094
C        3.368328    1.878015    0.476506
H        4.263265    1.527052   -0.048881
H        2.900352    2.653536   -0.141017
H        3.690246    2.343290    1.413591
C        1.725724   -1.981746   -0.419037
C        0.473027   -2.481105    0.056811
H        2.571356   -2.014869    0.261972
H        1.973653   -2.187912   -1.456334
H       -0.153509   -3.052980   -0.628530
H        0.384640   -2.763889    1.106560

31
Pd-D-c_035, G=-876.751718 a.u., freq(imag)=i336.57
C       -2.430995    1.601205    0.094345
H       -3.179615    2.388292    0.062941
C       -2.877437    0.250645    0.386810
H       -3.925560    0.106724    0.663861
N       -2.091336   -0.774099    0.343060
C       -0.490242    3.614025   -0.545548
H        0.257550    4.032641    0.136069
H       -0.093352    3.685302   -1.564679
H       -1.412555    4.196745   -0.476423
C       -2.635008   -2.080489    0.707886
H       -2.510383   -2.777458   -0.125818
H       -2.082780   -2.474377    1.567204
H       -3.698046   -2.018612    0.965483
P       -0.785937    1.841770   -0.128171
Pd       0.010419   -0.514242   -0.158482
C        2.735330    0.238184    0.919125
C        2.279393   -0.128598   -0.486147
H        1.919416    0.683943    1.499982
H        3.040475   -0.665870    1.460223
H        3.101564   -0.532663   -1.072528
H        1.888143    0.702948   -1.078313
C        3.921914    1.220462    0.863886
H        4.774646    0.784210    0.332214
H        3.649708    2.153074    0.356570
H        4.250372    1.473022    1.877265
C        1.705655   -2.147837   -0.752300
C        0.384014   -2.541519   -0.401986
H        2.509432   -2.406909   -0.070475
H        1.970697   -2.167415   -1.805011
H       -0.288238   -2.856852   -1.198629
H        0.221905   -3.015915    0.564924

27
Pd-D-c_036, G=-893.705059 a.u., freq(imag)=i324.11
C       -2.922345    0.827309    0.378736
H       -3.954112    1.083043    0.616965
C       -2.024144    1.914776    0.000572
H       -2.439406    2.924683   -0.051006
N       -0.788569    1.681214   -0.271099
C        0.054836    2.795296   -0.678108
H        0.932983    2.834643   -0.025565
H        0.408104    2.611639   -1.699627
H       -0.469168    3.756499   -0.645903
S       -2.455847   -0.743677    0.445695
Pd      -0.146547   -0.508535   -0.129329
C        2.563385    0.423425    0.844543
C        2.091952   -0.108647   -0.502609
H        1.748904    0.921604    1.384887
H        2.885015   -0.409771    1.480976
H        2.910195   -0.562190   -1.057771
H        1.667095    0.642249   -1.177202
C        3.741209    1.402205    0.668214
H        4.591788    0.913593    0.180722
H        3.461844    2.270594    0.060356
H        4.077137    1.768585    1.643602
C        1.557079   -2.171953   -0.477438
C        0.248591   -2.538267   -0.051037
H        2.375937   -2.301371    0.222870
H        1.810799   -2.336806   -1.520068
H       -0.421491   -3.000171   -0.775527
H        0.105673   -2.858773    0.980740

27
Pd-D-c_037, G=-955.887431 a.u., freq(imag)=i400.64
C       -2.964393    1.018155    0.304399
H       -3.978604    1.225722    0.601642
C       -1.960744    1.886517    0.022306
H       -2.271084    2.937286   -0.019044
N       -0.662838    1.605299   -0.192390
C        0.177513    2.687389   -0.657967
H        1.156566    2.676242   -0.159470
H        0.366224    2.650476   -1.745591
H       -0.272931    3.669000   -0.445856
Cl      -2.546570   -0.726843    0.385781
Pd      -0.162325   -0.474186   -0.122826
C        2.630869    0.382519    0.823570
C        2.109061   -0.141726   -0.511724
H        1.846562    0.946112    1.339581
H        2.888391   -0.458984    1.481079
H        2.924787   -0.543415   -1.113846
H        1.658318    0.631090   -1.139467
C        3.874834    1.268820    0.640126
H        4.692717    0.713296    0.164432
H        3.654795    2.140550    0.012875
H        4.236906    1.635900    1.607322
C        1.585513   -2.098060   -0.472480
C        0.288672   -2.488445   -0.005577
H        2.427976   -2.273287    0.192079
H        1.806807   -2.304319   -1.516519
H       -0.375126   -2.993106   -0.707239
H        0.188233   -2.811786    1.030575

27
Pd-D-c_038, G=-595.508488 a.u., freq(imag)=i415.09
C        3.120850    0.409721   -0.297819
H        4.140217    0.327036   -0.637012
C        2.341733    1.491751   -0.086746
H        2.866576    2.451859   -0.037322
N        0.993035    1.475130    0.045427
C        0.379015    2.663225    0.593041
H       -0.667560    2.739020    0.270867
H        0.383293    2.696843    1.699147
H        0.884531    3.578446    0.243789
F        2.451389   -0.850072   -0.361265
Pd       0.281309   -0.525038    0.053589
C       -2.480564    0.568185   -0.735516
C       -1.941771   -0.042190    0.556718
H       -1.670172    1.056555   -1.286716
H       -2.866830   -0.224504   -1.390733
H       -2.760197   -0.360238    1.204474
H       -1.377174    0.669231    1.168192
C       -3.605391    1.580080   -0.459788
H       -4.450836    1.106121    0.054539
H       -3.253146    2.406256    0.168924
H       -3.980482    2.009388   -1.395850
C       -1.602083   -1.997777    0.454739
C       -0.359454   -2.475388   -0.085800
H       -2.488302   -2.107511   -0.167014
H       -1.786925   -2.225350    1.502039
H        0.294015   -3.051462    0.570738
H       -0.334951   -2.780846   -1.132762

35
Pd-D-c_039, G=-630.196403 a.u., freq(imag)=i378.24
C        2.640413    0.800745   -0.486643
H        3.697073    0.911158   -0.752431
C        1.932597    1.919996   -0.194038
H        2.337337    2.926701   -0.263190
N        2.123097   -0.448387   -0.510702
N        0.534974    1.790272    0.202789
C        3.025877   -1.573168   -0.584337
H        2.594695   -2.383769   -1.185159
H        3.973727   -1.279795   -1.062344
H        3.280021   -1.998952    0.403376
C       -0.331638    2.564761   -0.709274
H       -1.384490    2.453598   -0.425456
H       -0.077640    3.636365   -0.676231
H       -0.189080    2.200857   -1.728413
C        0.352989    2.273022    1.590932
H        0.629310    3.336198    1.672820
H       -0.692061    2.166624    1.905402
H        0.992309    1.689395    2.255339
Pd       0.171702   -0.480453    0.120344
C       -2.809038   -0.174817   -0.816914
C       -2.109727   -0.323415    0.530743
H       -2.135128    0.289042   -1.546427
H       -3.055270   -1.166123   -1.222013
H       -2.790295   -0.731494    1.280096
H       -1.786724    0.638319    0.940683
C       -4.102747    0.652165   -0.718027
H       -4.814218    0.192687   -0.020795
H       -3.901393    1.669722   -0.361494
H       -4.594100    0.732055   -1.695025
C       -1.273097   -2.246071    0.720419
C        0.018895   -2.537616    0.184519
H       -2.144170   -2.567684    0.156813
H       -1.396116   -2.320183    1.797616
H        0.798125   -2.875536    0.865470
H        0.086177   -2.945132   -0.823370

31
Pd-D-c_040, G=-610.766069 a.u., freq(imag)=i410.99
C       -2.745547    1.099305    0.059252
H       -3.808823    1.277280    0.150058
C       -1.760533    2.019801   -0.052643
H       -2.067594    3.068567   -0.120665
N       -0.434570    1.727447   -0.060605
C        0.458847    2.775273   -0.496933
H        1.461616    2.632149   -0.073989
H        0.574779    2.836691   -1.596659
H        0.112834    3.765578   -0.158358
O       -2.370086   -0.276711    0.020607
C       -3.015774   -1.061348    1.032428
H       -4.102624   -0.986041    0.902917
H       -2.705768   -2.098035    0.891029
H       -2.742335   -0.711055    2.034355
Pd      -0.189847   -0.372485   -0.192609
C        2.653290    0.084069    0.889650
C        2.119296   -0.303013   -0.487782
H        1.917124    0.700008    1.416612
H        2.796741   -0.817653    1.501236
H        2.909927   -0.746763   -1.094802
H        1.777322    0.555092   -1.074434
C        3.990383    0.838290    0.795149
H        4.759712    0.226252    0.307594
H        3.885533    1.763918    0.216980
H        4.358347    1.107463    1.792093
C        1.379302   -2.164242   -0.591092
C        0.025225   -2.430965   -0.194152
H        2.169538   -2.490339    0.081899
H        1.615067   -2.334926   -1.638948
H       -0.658202   -2.815141   -0.951915
H       -0.144455   -2.820194    0.811109

35
Pd-D-c_041, G=-916.850495 a.u., freq(imag)=i356.17
C       -1.017407    2.427130   -0.013362
H       -1.023237    3.524426   -0.040115
C       -2.216617    1.786743    0.259207
H       -3.120401    2.350812    0.465296
N        0.151463    1.828694   -0.245430
C        1.278511    2.658782   -0.611009
H        1.590329    2.501086   -1.656672
H        1.040257    3.727518   -0.503999
H        2.155024    2.458757    0.021029
C       -3.353872   -0.646759   -0.996920
H       -3.340751   -1.742469   -0.991034
H       -4.370088   -0.304978   -0.767372
H       -3.081678   -0.294726   -1.995620
C       -2.801852   -0.667629    1.815123
H       -3.825806   -0.319048    1.994918
H       -2.803032   -1.762873    1.785479
H       -2.167744   -0.336547    2.641964
P       -2.142943    0.032876    0.231122
Pd       0.100513   -0.337436   -0.213174
C        2.982489   -0.174484    0.876303
C        2.421654   -0.507521   -0.502035
H        2.337822    0.552687    1.383017
H        2.979963   -1.075079    1.506832
H        3.108656   -1.151118   -1.052264
H        2.269087    0.372079   -1.131594
C        4.419556    0.372285    0.805339
H        5.096692   -0.353117    0.337301
H        4.464786    1.296217    0.216654
H        4.806021    0.594382    1.807402
C        1.318337   -2.338340   -0.531052
C       -0.064016   -2.425025   -0.179281
H        2.050899   -2.684464    0.192326
H        1.582062   -2.546651   -1.563917
H       -0.768843   -2.729786   -0.951156
H       -0.320422   -2.760123    0.824858

31
Pd-D-c_042, G=-933.782192 a.u., freq(imag)=i383.46
C       -2.658102    1.347294   -0.003473
H       -3.674023    1.720759    0.002699
C       -1.557736    2.159977   -0.156138
H       -1.750027    3.239244   -0.200219
N       -0.289919    1.756820   -0.267160
C        0.728760    2.762212   -0.472450
H        1.538992    2.682109    0.267070
H        1.193468    2.687546   -1.469966
H        0.315425    3.778130   -0.387104
S       -2.422184   -0.391020   -0.025007
C       -2.600575   -0.906762    1.747000
H       -3.639095   -0.744248    2.047444
H       -2.362843   -1.972318    1.820822
H       -1.931444   -0.320324    2.378457
Pd      -0.052528   -0.378256   -0.310858
C        2.698136    0.060833    0.994350
C        2.274359   -0.263677   -0.434954
H        1.927637    0.660681    1.490795
H        2.787002   -0.866957    1.576639
H        3.091225   -0.739667   -0.978239
H        2.016016    0.619558   -1.023563
C        4.043485    0.806063    1.040958
H        4.843630    0.209896    0.584810
H        3.989286    1.758776    0.501282
H        4.335065    1.023288    2.075298
C        1.486546   -2.171789   -0.652406
C        0.109582   -2.449715   -0.380856
H        2.219890   -2.491365    0.083257
H        1.817286   -2.289841   -1.680774
H       -0.515848   -2.793780   -1.202937
H       -0.147675   -2.869766    0.591747

31
Pd-D-c_043, G=-995.566080 a.u., freq(imag)=i360.20
C        3.040360    0.368047   -0.510616
H        4.083112    0.355011   -0.801221
C        2.377982    1.458566   -0.147190
H        2.928165    2.401998   -0.143665
N        0.993747    1.528108    0.260223
C        0.307615    2.534648   -0.597779
H       -0.736988    2.616484   -0.289863
H        0.777571    3.523263   -0.500865
H        0.353773    2.216170   -1.640989
C        0.953984    1.973809    1.685234
H       -0.087028    2.067395    2.004737
H        1.457998    1.235724    2.311839
H        1.443799    2.949693    1.807620
Cl       2.305544   -1.229202   -0.569025
Pd      -0.013798   -0.604410    0.114707
C       -2.761805    0.467739   -0.845356
C       -2.195407    0.060786    0.508655
H       -1.961626    0.749119   -1.539218
H       -3.281089   -0.381682   -1.304898
H       -2.982172   -0.181021    1.222079
H       -1.606312    0.839485    1.004942
C       -3.752535    1.637795   -0.695227
H       -4.590619    1.367363   -0.043552
H       -3.272405    2.527498   -0.271167
H       -4.162005    1.912645   -1.672486
C       -1.930970   -1.985881    0.644983
C       -0.732742   -2.530732    0.096352
H       -2.838392   -2.073159    0.055827
H       -2.076668   -2.081635    1.717114
H       -0.061691   -3.074093    0.762353
H       -0.742094   -2.876363   -0.937574

31
Pd-D-c_044, G=-635.198020 a.u., freq(imag)=i366.83
C        3.037632   -0.383549   -0.581418
H        4.009876   -0.736994   -0.897975
C        2.709174    0.844131   -0.209335
H        3.486297    1.609170   -0.211192
N        1.382292    1.241691    0.206220
C        0.912523    2.344168   -0.677517
H       -0.087847    2.652151   -0.363557
H        1.581861    3.213724   -0.615883
H        0.875897    1.993468   -1.710739
C        1.445232    1.720939    1.616450
H        0.447394    2.035909    1.933703
H        1.789925    0.911362    2.262461
H        2.127457    2.577000    1.713429
F        2.104328   -1.393533   -0.599351
Pd       0.023409   -0.664357    0.056553
C       -2.584069    0.811778   -0.744102
C       -2.064255    0.211833    0.556578
H       -1.764537    1.006072   -1.445069
H       -3.253158    0.100397   -1.242599
H       -2.866630    0.043478    1.274479
H       -1.353809    0.849986    1.096596
C       -3.351477    2.118601   -0.470603
H       -4.206282    1.946789    0.192751
H       -2.711343    2.876125   -0.003324
H       -3.732926    2.534808   -1.408359
C       -2.074933   -1.815421    0.535069
C       -0.944127   -2.454343   -0.061082
H       -2.989657   -1.769566   -0.048942
H       -2.230609   -1.983055    1.597217
H       -0.336144   -3.115446    0.559352
H       -0.991781   -2.723802   -1.117399

31
Pd-D-c_045, G=-610.805659 a.u., freq(imag)=i397.45
C        2.841518   -0.347589   -0.608565
H        3.849438   -0.625128   -0.941299
C        2.603788    0.938725   -0.268767
H        3.364324    1.716620   -0.303719
O        1.976176   -1.334325   -0.585695
N        1.272504    1.328019    0.185323
C        0.714644    2.380860   -0.687815
H        0.678196    2.010569   -1.714008
H       -0.296101    2.649786   -0.360388
H        1.339476    3.287996   -0.660632
C        1.326614    1.815838    1.580916
H        1.730572    1.027282    2.218087
H        1.971497    2.705397    1.661627
H        0.323264    2.087302    1.930608
Pd       0.141153   -0.658591    0.046668
C       -2.601072    0.674771   -0.701275
C       -1.963193    0.153581    0.583262
H       -1.828397    0.933038   -1.434220
H       -3.205332   -0.116596   -1.165415
H       -2.723783   -0.064354    1.334930
H       -1.314886    0.897040    1.060665
C       -3.497341    1.899268   -0.449616
H       -4.304729    1.662004    0.253958
H       -2.925313    2.734176   -0.026745
H       -3.956342    2.247565   -1.382256
C       -1.815125   -1.907993    0.556880
C       -0.683282   -2.531775   -0.056869
H       -2.751559   -1.895509    0.005476
H       -1.941337   -2.056697    1.626175
H       -0.031232   -3.154478    0.553386
H       -0.747064   -2.826491   -1.103546

35
Pd-D-c_046, G=-650.465057 a.u., freq(imag)=i367.32
C        2.752027    0.752111   -0.469091
H        3.799918    0.815440   -0.745894
C        2.023270    1.818729   -0.151558
H        2.481336    2.806726   -0.174122
O        2.207179   -0.512282   -0.512506
N        0.625314    1.744853    0.220316
C       -0.171274    2.579793   -0.717796
H       -0.043431    2.206298   -1.735586
H       -1.227525    2.527799   -0.441770
H        0.147934    3.630806   -0.678335
C        3.150729   -1.608322   -0.478205
H        3.919665   -1.445447   -1.238524
H        3.601989   -1.685852    0.515187
H        2.587913   -2.509514   -0.714465
C        0.466106    2.261350    1.607949
H       -0.588594    2.220525    1.894487
H        1.050223    1.646189    2.294904
H        0.804387    3.304469    1.680755
Pd       0.080511   -0.515851    0.119524
C       -2.831756   -0.019624   -0.837219
C       -2.186708   -0.304350    0.514162
H       -2.103146    0.400039   -1.539893
H       -3.187243   -0.954845   -1.286533
H       -2.911195   -0.683979    1.234058
H       -1.762917    0.579899    1.002709
C       -4.020828    0.947043   -0.686880
H       -4.788400    0.532666   -0.023821
H       -3.709555    1.914083   -0.274685
H       -4.483640    1.132425   -1.661454
C       -1.534366   -2.241546    0.652970
C       -0.244857   -2.536352    0.114155
H       -2.402269   -2.517209    0.061846
H       -1.664165   -2.368513    1.723996
H        0.508574   -2.940937    0.791542
H       -0.182069   -2.890658   -0.915624

39
Pd-D-c_047, G=-956.522508 a.u., freq(imag)=i379.14
C       -2.682047    0.867986    0.407784
H       -3.745458    0.930268    0.648953
C       -1.946274    1.962182    0.218309
H       -2.423542    2.936900    0.308182
N       -2.185207   -0.501657    0.317228
P       -0.177291    1.818164   -0.173683
C       -2.437857   -1.161697    1.634920
H       -3.502662   -1.101692    1.898880
H       -2.149131   -2.211535    1.571523
H       -1.846765   -0.666398    2.406920
C       -2.982428   -1.194737   -0.740913
H       -2.701825   -2.247954   -0.771960
H       -4.056740   -1.122345   -0.522971
H       -2.778539   -0.732943   -1.708260
C        0.643959    2.903753    1.076810
H        1.719383    2.943705    0.875453
H        0.244402    3.922878    1.042203
H        0.495142    2.494871    2.080107
C        0.021502    2.773984   -1.743282
H       -0.339452    3.802232   -1.635168
H        1.080848    2.804078   -2.019746
H       -0.530220    2.282126   -2.549186
Pd       0.012992   -0.610027   -0.167745
C        2.942875   -0.325192    0.817338
C        2.350089   -0.676085   -0.541639
H        2.244997    0.279291    1.407361
H        3.116798   -1.240907    1.396256
H        3.064874   -1.233278   -1.144562
H        2.088374    0.187603   -1.156384
C        4.275215    0.430365    0.659468
H        5.010554   -0.170232    0.112459
H        4.142794    1.372739    0.114612
H        4.699408    0.667101    1.640861
C        1.449392   -2.541326   -0.612723
C        0.092360   -2.694062   -0.201732
H        2.223450   -2.883209    0.067586
H        1.666118   -2.713899   -1.662854
H       -0.626877   -3.014651   -0.953821
H       -0.098485   -3.055419    0.808437

31
Pd-D-c_048, G=-933.799774 a.u., freq(imag)=i373.18
C        2.938533    0.430782   -0.537580
H        3.985124    0.508591   -0.829606
C        2.296843    1.553321   -0.190452
H        2.789483    2.527151   -0.189746
N        0.902498    1.567570    0.236742
C        0.150486    2.514756   -0.615842
H       -0.897701    2.551469   -0.304931
H        0.569247    3.530764   -0.540556
H        0.209616    2.183299   -1.654322
C        0.844276    2.011787    1.651139
H       -0.194662    2.048800    1.994311
H        1.402527    1.304991    2.267379
H        1.282648    3.015666    1.765490
S        2.259517   -1.181444   -0.572808
Pd       0.081285   -0.586607    0.109069
C       -2.788786    0.342278   -0.797295
C       -2.130472    0.017371    0.539089
H       -2.038624    0.682066   -1.520735
H       -3.229336   -0.567439   -1.227576
H       -2.872577   -0.285736    1.279520
H       -1.627124    0.882757    0.980636
C       -3.891296    1.407644   -0.664269
H       -4.678346    1.078880    0.025312
H       -3.491134    2.354273   -0.280652
H       -4.358809    1.612041   -1.634751
C       -1.677905   -2.055044    0.647734
C       -0.473855   -2.583934    0.091441
H       -2.594909   -2.167926    0.077442
H       -1.811481   -2.138155    1.722750
H        0.225622   -3.093067    0.750898
H       -0.485384   -2.948146   -0.934089

35
Pd-D-c_049, G=-973.461697 a.u., freq(imag)=i344.41
C        2.606047    1.222600   -0.517442
H        3.616739    1.528209   -0.773934
C        1.707393    2.112442   -0.101662
H        1.992082    3.163310   -0.013239
N        0.338320    1.810534    0.262890
C       -0.566070    2.597696   -0.621744
H       -1.602951    2.403944   -0.339248
H       -0.373742    3.675395   -0.525267
H       -0.411267    2.297310   -1.659750
C        0.144500    2.236250    1.679367
H       -0.892532    2.060731    1.974962
H        0.805592    1.657207    2.326827
H        0.361840    3.306547    1.802262
S        2.207757   -0.486641   -0.809608
C        3.387864   -1.324981    0.325341
H        3.212974   -1.029280    1.360314
H        3.232921   -2.399245    0.203293
H        4.405844   -1.074939    0.017267
Pd      -0.024206   -0.510732    0.075403
C       -2.990874   -0.162581   -0.769310
C       -2.282962   -0.389061    0.559512
H       -2.323029    0.317156   -1.494461
H       -3.278405   -1.124608   -1.210646
H       -2.934194   -0.861004    1.293438
H       -1.932768    0.529493    1.038682
C       -4.255511    0.698210   -0.585879
H       -4.963381    0.221154    0.100863
H       -4.018518    1.690571   -0.184282
H       -4.761361    0.838393   -1.546678
C       -1.453253   -2.349166    0.633903
C       -0.182940   -2.579587    0.035241
H       -2.338333   -2.625787    0.071586
H       -1.537041   -2.475967    1.709027
H        0.622267   -2.947463    0.670047
H       -0.146783   -2.915857   -1.000092

27
Pd-D-c_050, G=-857.336344 a.u., freq(imag)=i349.83
C       -2.811469   -1.122840    0.490050
H       -3.689436   -1.724900    0.761584
C       -2.995010    0.294666    0.226043
H       -3.997312    0.710119    0.289190
O       -1.714414   -1.705179    0.428105
P       -1.608899    1.171399   -0.152912
C       -2.095728    2.919641   -0.456149
H       -3.169366    3.073975   -0.323722
H       -1.543211    3.571123    0.230707
H       -1.808669    3.198493   -1.476905
Pd       0.122084   -0.625077   -0.094942
C        2.418321    1.166136    0.766530
C        2.133939    0.439370   -0.541246
H        1.496692    1.348497    1.331697
H        3.054392    0.544409    1.407874
H        3.044807    0.294654   -1.118865
H        1.452158    0.959231   -1.223745
C        3.127249    2.506838    0.493534
H        4.079955    2.354199   -0.025169
H        2.510644    3.171553   -0.122212
H        3.336888    3.020703    1.437118
C        2.329736   -1.622305   -0.457747
C        1.201846   -2.374124   -0.016590
H        3.152083   -1.489707    0.239069
H        2.624724   -1.741630   -1.496168
H        0.689052   -3.022639   -0.726852
H        1.146224   -2.688395    1.026041

23
Pd-D-c_051, G=-874.276938 a.u., freq(imag)=i334.70
C       -3.078694   -0.083518    0.383323
H       -4.113573   -0.351835    0.633714
C       -2.783361    1.327639    0.022624
H       -3.614827    2.032115    0.016794
O       -2.207856   -0.951826    0.408479
S       -1.272058    1.815304   -0.353754
Pd      -0.124448   -0.487365   -0.075395
C        2.438024    0.898786    0.694398
C        2.056743    0.105234   -0.549161
H        1.554091    1.293756    1.210096
H        2.945494    0.242554    1.411355
H        2.942007   -0.253488   -1.070950
H        1.497705    0.664484   -1.310441
C        3.371751    2.065422    0.316989
H        4.290914    1.701661   -0.155011
H        2.887129    2.762459   -0.375604
H        3.652837    2.624602    1.214916
C        1.841533   -1.919378   -0.287523
C        0.572059   -2.397713    0.161136
H        2.654073   -1.901830    0.433279
H        2.134569   -2.189076   -1.298064
H       -0.033154   -2.995811   -0.520733
H        0.434763   -2.619916    1.220329

23
Pd-D-c_052, G=-936.506908 a.u., freq(imag)=i352.09
C       -2.794829    1.294208    0.102044
H       -3.547683    2.066410    0.100157
C       -2.958958   -0.010892    0.403163
H       -3.981336   -0.303979    0.677298
O       -2.086605   -0.982685    0.420466
Cl      -1.170248    1.884176   -0.355223
Pd      -0.142429   -0.519301   -0.091044
C        2.457540    0.849957    0.695724
C        1.997166    0.112597   -0.557079
H        1.601169    1.264860    1.238345
H        2.946903    0.145659    1.381755
H        2.851542   -0.262341   -1.120334
H        1.449835    0.746291   -1.267356
C        3.438557    1.984599    0.350555
H        4.328275    1.600324   -0.162899
H        2.969692    2.729556   -0.302745
H        3.770103    2.498622    1.259774
C        1.722831   -1.943701   -0.299323
C        0.468455   -2.442697    0.177250
H        2.557029   -1.917030    0.396460
H        2.000359   -2.199052   -1.318114
H       -0.147196   -3.044256   -0.489296
H        0.355515   -2.671172    1.236048

23
Pd-D-c_053, G=-576.134229 a.u., freq(imag)=i336.55
C        2.272874   -1.856178   -0.086665
H        2.689694   -2.844944   -0.193034
C        2.854012   -0.703930    0.284090
H        3.922047   -0.748390    0.526448
O        2.292843    0.483820    0.394745
F        0.893475   -1.827721   -0.405233
Pd       0.300077    0.414700   -0.088405
C       -2.339532   -0.803197    0.639106
C       -1.866144    0.001171   -0.567768
H       -1.501051   -1.335352    1.102171
H       -2.740419   -0.124564    1.403682
H       -2.710974    0.469164   -1.073099
H       -1.375066   -0.611751   -1.338169
C       -3.424949   -1.819979    0.242880
H       -4.299501   -1.320771   -0.191702
H       -3.045797   -2.536585   -0.494762
H       -3.761181   -2.386776    1.118362
C       -1.407501    1.995467   -0.198959
C       -0.097429    2.368510    0.261027
H       -2.220319    2.013344    0.522647
H       -1.691537    2.331253   -1.192524
H        0.542397    2.951646   -0.399663
H        0.056184    2.555275    1.323138

27
Pd-D-c_054, G=-591.386745 a.u., freq(imag)=i366.18
C       -2.940776    0.169979    0.232846
H       -4.019110    0.032004    0.371167
C       -2.512123    1.366319   -0.214551
H       -3.138458    2.208582   -0.485538
O       -2.195988   -0.880991    0.517500
O       -1.126577    1.532087   -0.477103
C       -0.595608    2.724643    0.100936
H       -1.111322    3.600284   -0.314268
H       -0.711730    2.720793    1.191726
H        0.462804    2.777805   -0.167124
Pd      -0.255255   -0.563705   -0.058077
C        2.523457    0.625930    0.612081
C        1.888948   -0.014398   -0.618533
H        1.752636    1.055603    1.262491
H        3.031266   -0.141948    1.211092
H        2.654233   -0.398490   -1.294366
H        1.311176    0.694734   -1.227687
C        3.541395    1.715967    0.234075
H        4.349899    1.306356   -0.383461
H        3.069014    2.525754   -0.335139
H        3.993076    2.156260    1.130491
C        1.539024   -2.044371   -0.354396
C        0.321032   -2.486391    0.261028
H        2.444803   -2.056071    0.246167
H        1.696971   -2.325052   -1.392277
H       -0.367075   -3.099813   -0.318526
H        0.311962   -2.681207    1.332720

31
Pd-D-c_055, G=-897.450691 a.u., freq(imag)=i421.52
C        2.623425   -1.295227   -0.579622
H        3.452663   -1.953448   -0.876350
C        2.885475    0.028424   -0.342964
H        3.893626    0.420414   -0.446765
O        1.479859   -1.909934   -0.499260
C        1.411862    2.475333   -1.024237
H        1.230460    2.117442   -2.041809
H        0.597007    3.150829   -0.739271
H        2.352530    3.038411   -1.012649
C        1.889732    1.861892    1.731351
H        2.024681    1.102641    2.506922
H        2.810019    2.452391    1.651857
H        1.072597    2.528001    2.032354
P        1.487391    1.019862    0.126283
Pd      -0.166600   -0.758843    0.067678
C       -2.473651    1.183108   -0.699436
C       -2.135536    0.434981    0.586765
H       -1.569094    1.350075   -1.294404
H       -3.137445    0.569268   -1.323678
H       -3.017878    0.353085    1.222218
H       -1.401931    0.959326    1.206372
C       -3.157862    2.531567   -0.417282
H       -4.089947    2.394715    0.144746
H       -2.509509    3.191490    0.172053
H       -3.402612    3.050854   -1.351320
C       -2.416742   -1.586955    0.470881
C       -1.380600   -2.439058   -0.023913
H       -3.268019   -1.396635   -0.178490
H       -2.686759   -1.709459    1.516736
H       -0.912219   -3.147505    0.656900
H       -1.400940   -2.747943   -1.068036

27
Pd-D-c_056, G=-914.391167 a.u., freq(imag)=i393.08
C       -2.860654    0.815841   -0.208896
H       -3.741619    1.414025   -0.409887
C       -2.934209   -0.456599    0.274697
H       -3.933431   -0.855035    0.500333
O       -1.963033   -1.290007    0.507450
S       -1.284873    1.485124   -0.645751
C       -0.919350    2.649143    0.739072
H       -0.953797    2.124051    1.695549
H        0.076528    3.071573    0.573272
H       -1.656069    3.456668    0.729898
Pd      -0.076613   -0.659608   -0.073161
C        2.567411    0.852874    0.564022
C        2.064379    0.048562   -0.629846
H        1.726651    1.224441    1.160582
H        3.149465    0.203857    1.232387
H        2.897871   -0.312690   -1.232807
H        1.459329    0.641552   -1.324002
C        3.445388    2.037747    0.125836
H        4.318158    1.695935   -0.443654
H        2.886249    2.733857   -0.510883
H        3.809999    2.596934    0.995374
C        1.914670   -1.973814   -0.215421
C        0.724314   -2.493879    0.382609
H        2.789512   -1.850990    0.417575
H        2.144677   -2.308599   -1.223280
H        0.117925   -3.201961   -0.179545
H        0.683319   -2.612836    1.464488

27
Pd-D-c_057, G=-976.154772 a.u., freq(imag)=i317.77
C       -3.044525    0.698684    0.355996
H       -4.094478    0.766212    0.602551
C       -2.277563    1.747240    0.068852
H       -2.707782    2.745234    0.066302
O       -0.944419    1.662783   -0.212744
C       -0.349484    2.889463   -0.698974
H       -0.518035    3.694456    0.021888
H        0.719093    2.700673   -0.790537
H       -0.769697    3.148469   -1.674644
Cl      -2.426726   -0.949612    0.379365
Pd      -0.007292   -0.575489   -0.132371
C        2.539204    0.654301    0.846254
C        2.159386    0.005198   -0.478593
H        1.662062    1.073079    1.353593
H        2.957683   -0.100725    1.522021
H        3.040660   -0.336883   -1.018075
H        1.629418    0.651384   -1.193528
C        3.584929    1.765068    0.622751
H        4.498084    1.365490    0.168578
H        3.204304    2.558768   -0.030437
H        3.856312    2.220994    1.580026
C        1.871798   -2.052180   -0.417110
C        0.584055   -2.530275   -0.027819
H        2.673039   -2.109849    0.313771
H        2.174040   -2.228780   -1.445110
H       -0.017670   -3.057599   -0.768456
H        0.431301   -2.842301    1.005763

27
Pd-D-c_058, G=-615.782330 a.u., freq(imag)=i329.32
C        3.106776   -0.098258   -0.516730
H        4.090608   -0.398209   -0.845412
C        2.688181    1.128505   -0.231388
H        3.361294    1.977188   -0.302124
O        1.387310    1.386177    0.120325
C        1.178403    2.637212    0.814016
H        1.577161    3.461641    0.215413
H        0.100249    2.753867    0.921166
H        1.656091    2.609530    1.797572
F        2.230887   -1.164081   -0.423500
Pd       0.066511   -0.610335    0.102424
C       -2.331972    0.936306   -0.817706
C       -2.019175    0.223713    0.493154
H       -1.415712    1.204092   -1.356787
H       -2.898253    0.267997   -1.476860
H       -2.926740    0.024165    1.061282
H       -1.380686    0.782994    1.193741
C       -3.160279    2.208011   -0.550393
H       -4.109622    1.969294   -0.058714
H       -2.619716    2.918275    0.085747
H       -3.387841    2.711177   -1.495281
C       -2.018369   -1.807959    0.412016
C       -0.802798   -2.438755   -0.004955
H       -2.834767   -1.773268   -0.304273
H       -2.325077   -1.973532    1.440936
H       -0.262224   -3.051590    0.718365
H       -0.705325   -2.753535   -1.045467

35
Pd-D-c_059, G=-937.106267 a.u., freq(imag)=i380.95
C        2.952080    0.169523   -0.414904
H        3.995947   -0.043963   -0.632634
C        2.481149    1.401577   -0.202892
H        3.182443    2.230567   -0.261934
O        2.148260   -0.948930   -0.400609
C        0.194299    2.921998   -1.107887
H        0.255539    2.481486   -2.106939
H       -0.843405    3.216744   -0.919973
H        0.823762    3.817488   -1.073011
C        2.848860   -2.214829   -0.456974
H        3.563440   -2.200405   -1.284426
H        3.361106   -2.400806    0.491336
H        2.097495   -2.980176   -0.638194
C        0.724056    2.658085    1.724596
H       -0.302033    2.945067    1.978154
H        1.124368    2.047975    2.539017
H        1.326844    3.567226    1.627888
P        0.725399    1.681917    0.155394
Pd      -0.066739   -0.654625    0.131450
C       -2.881277    0.195485   -0.816737
C       -2.371424   -0.309037    0.527378
H       -2.072583    0.650628   -1.398848
H       -3.255820   -0.644443   -1.414589
H       -3.186315   -0.697934    1.136298
H       -1.903777    0.454983    1.153353
C       -4.014538    1.218675   -0.616882
H       -4.859884    0.776899   -0.077583
H       -3.674086    2.092429   -0.048997
H       -4.382722    1.570997   -1.585911
C       -1.878298   -2.277878    0.553668
C       -0.569356   -2.658737    0.127936
H       -2.701038   -2.473049   -0.128304
H       -2.115380   -2.448364    1.600017
H        0.094830   -3.109472    0.866460
H       -0.439098   -3.007621   -0.897709

27
Pd-D-c_060, G=-914.385435 a.u., freq(imag)=i341.33
C       -2.935157    0.821325    0.063063
H       -4.009915    0.989984    0.083178
C       -2.160322    1.841010   -0.317218
H       -2.524868    2.823945   -0.603563
O       -0.770481    1.691710   -0.443750
C       -0.047298    2.829649    0.033601
H       -0.200063    2.966605    1.110428
H        1.009204    2.657592   -0.176713
H       -0.375385    3.730243   -0.500633
S       -2.400010   -0.788697    0.523493
Pd      -0.138675   -0.528085   -0.098418
C        2.712914    0.408197    0.680768
C        2.052148   -0.084873   -0.601000
H        1.976013    0.891096    1.333631
H        3.103005   -0.446584    1.249561
H        2.787626   -0.521718   -1.277441
H        1.563212    0.710202   -1.179220
C        3.869782    1.384562    0.400917
H        4.645763    0.912366   -0.213482
H        3.523284    2.276698   -0.135158
H        4.336241    1.716477    1.335798
C        1.493750   -2.142322   -0.462148
C        0.239362   -2.537301    0.103336
H        2.383127   -2.239571    0.153532
H        1.654363   -2.350954   -1.515963
H       -0.478382   -3.056036   -0.528357
H        0.198748   -2.804471    1.157829

31
Pd-D-c_061, G=-954.052249 a.u., freq(imag)=i297.88
C       -2.657150    1.297507   -0.046547
H       -3.693743    1.611724    0.010940
C       -1.689830    2.210959   -0.168543
H       -1.918036    3.273491   -0.204554
O       -0.363795    1.896036   -0.250948
C        0.516852    3.017111   -0.493335
H        0.377166    3.774577    0.283061
H        1.533531    2.630595   -0.445048
H        0.323386    3.438385   -1.483861
S       -2.360401   -0.454673   -0.084420
C       -2.807592   -0.940477    1.635564
H       -3.864990   -0.716741    1.793960
H       -2.654023   -2.019512    1.710760
H       -2.188912   -0.414164    2.362940
Pd       0.045844   -0.494476   -0.270398
C        2.666063    0.181856    1.001714
C        2.290222   -0.260045   -0.405926
H        1.850523    0.741957    1.475503
H        2.842563   -0.699055    1.630694
H        3.123893   -0.753576   -0.900759
H        1.979534    0.541905   -1.090114
C        3.942575    1.047206    0.984578
H        4.790961    0.492816    0.569099
H        3.811664    1.956024    0.385781
H        4.204602    1.351924    2.002809
C        1.582697   -2.276514   -0.578264
C        0.206577   -2.549237   -0.328821
H        2.301505   -2.524274    0.196471
H        1.941050   -2.389686   -1.596699
H       -0.415964   -2.882905   -1.157667
H       -0.079251   -2.931281    0.650794

27
Pd-D-c_062, G=-1180.313558 a.u., freq(imag)=i338.20
C       -3.109533   -0.067727    0.423550
H       -4.160731   -0.233869    0.662061
C       -2.700501    1.264955    0.115409
H       -3.457247    2.046015    0.093222
S       -2.136970   -1.419238    0.456459
P       -1.058689    1.564894   -0.171905
C       -0.866025    3.343635   -0.598120
H       -1.804976    3.891802   -0.486486
H       -0.100531    3.792583    0.044552
H       -0.518954    3.428097   -1.635345
Pd       0.081282   -0.583897   -0.119664
C        2.679623    0.665612    0.856260
C        2.286363    0.128702   -0.511549
H        1.807098    1.037544    1.406851
H        3.105073   -0.140218    1.466520
H        3.154975   -0.204617   -1.074238
H        1.771988    0.841281   -1.161830
C        3.719251    1.795641    0.715623
H        4.627318    1.439489    0.217284
H        3.324710    2.637619    0.135426
H        4.002906    2.171441    1.704040
C        2.005895   -1.988842   -0.601368
C        0.762309   -2.559170   -0.210088
H        2.835879   -2.059625    0.094211
H        2.273653   -2.048517   -1.651726
H        0.145048   -3.037433   -0.969405
H        0.662382   -2.964764    0.796326

31
Pd-D-c_063, G=-1282.208495 a.u., freq(imag)=i375.38
C        3.167031   -0.341302   -0.442375
H        4.176072   -0.669471   -0.664553
C        2.787090    0.905562   -0.184567
H        3.570109    1.664145   -0.200134
P        1.067358    1.410943    0.181118
C        0.774353    2.764521   -1.042862
H       -0.205223    3.215451   -0.853368
H        1.538686    3.544886   -0.967216
H        0.777145    2.355849   -2.057229
C        1.236883    2.318385    1.782131
H        0.269669    2.754961    2.052938
H        1.534706    1.623475    2.572223
H        1.975390    3.123667    1.712035
Cl       2.050993   -1.719828   -0.467166
Pd      -0.206381   -0.706371    0.115988
C       -2.771305    0.746820   -0.810866
C       -2.382932    0.139183    0.530033
H       -1.884273    1.018669   -1.393621
H       -3.319147    0.010519   -1.411212
H       -3.260896   -0.080554    1.135045
H       -1.762175    0.778756    1.161934
C       -3.656990    1.990023   -0.604188
H       -4.577074    1.738602   -0.065169
H       -3.135999    2.767766   -0.033511
H       -3.941408    2.416847   -1.571433
C       -2.315139   -1.906939    0.538796
C       -1.130827   -2.565274    0.091654
H       -3.166707   -1.905471   -0.135313
H       -2.570101   -2.025477    1.588006
H       -0.566077   -3.155951    0.813264
H       -1.085438   -2.916529   -0.939603

31
Pd-D-c_064, G=-1220.444595 a.u., freq(imag)=i408.34
C        3.066515   -0.218554   -0.506248
H        4.101436   -0.452110   -0.761379
C        2.723399    1.064691   -0.250262
H        3.465047    1.860735   -0.297532
P        1.011591    1.418300    0.165527
C        0.496147    2.782348   -0.980754
H       -0.518288    3.118198   -0.739231
H        1.175497    3.639553   -0.909561
H        0.504035    2.409703   -2.009071
C        1.060536    2.306980    1.792831
H        0.051759    2.622570    2.082551
H        1.444168    1.626543    2.558257
H        1.705034    3.192292    1.747644
S        2.027623   -1.625037   -0.482876
Pd      -0.086071   -0.712178    0.110446
C       -2.787928    0.613437   -0.784742
C       -2.298171    0.073146    0.554147
H       -1.943217    0.957421   -1.391978
H       -3.261896   -0.193276   -1.360699
H       -3.140359   -0.203329    1.189083
H       -1.739940    0.812435    1.134414
C       -3.798017    1.761444   -0.613163
H       -4.676031    1.435470   -0.042159
H       -3.352214    2.608993   -0.077786
H       -4.147354    2.127227   -1.586080
C       -2.069806   -2.007462    0.557754
C       -0.882417   -2.657098    0.099322
H       -2.939549   -2.029154   -0.093326
H       -2.306844   -2.110030    1.613200
H       -0.290593   -3.222075    0.815977
H       -0.848820   -3.028502   -0.923022

35
Pd-D-c_065, G=-1260.103067 a.u., freq(imag)=i373.73
C        2.810028    1.034880   -0.425241
H        3.875548    1.175574   -0.597020
C        1.990957    2.045299   -0.119457
H        2.405240    3.050780   -0.042723
P        0.206568    1.786789    0.178279
C       -0.606120    2.899356   -1.053673
H       -1.688245    2.894720   -0.887545
H       -0.242750    3.928245   -0.962042
H       -0.409465    2.538013   -2.066911
C       -0.087832    2.653749    1.783462
H       -1.157219    2.631149    2.018597
H        0.452261    2.143546    2.585909
H        0.235823    3.698952    1.738476
S        2.244293   -0.638124   -0.724742
C        3.343779   -1.573338    0.412637
H        3.132611   -2.633053    0.256259
H        4.381979   -1.373150    0.136564
H        3.159313   -1.296167    1.451214
Pd      -0.042910   -0.647214    0.056979
C       -3.019257   -0.257599   -0.724469
C       -2.359872   -0.678041    0.582218
H       -2.343481    0.358222   -1.328518
H       -3.245050   -1.143690   -1.330528
H       -3.041964   -1.262002    1.196827
H       -2.046251    0.150954    1.220110
C       -4.324692    0.515290   -0.458510
H       -5.040227   -0.094554    0.104127
H       -4.142303    1.431153    0.116259
H       -4.798072    0.800792   -1.403773
C       -1.470291   -2.571357    0.501906
C       -0.144016   -2.739225    0.004840
H       -2.289499   -2.858973   -0.149537
H       -1.630535   -2.786761    1.553989
H        0.614758   -3.097187    0.699244
H       -0.011936   -3.050671   -1.030598

23
Pd-D-c_066, G=-1259.488486 a.u., freq(imag)=i400.16
C       -2.369659    1.827094   -0.072149
H       -2.904916    2.775035   -0.136569
C       -3.129484    0.772595    0.245109
H       -4.191437    0.753819    0.445261
S       -0.659666    1.906162   -0.389658
Cl      -2.412298   -0.860535    0.394386
Pd      -0.045443   -0.454005   -0.119620
C        2.696794    0.687807    0.751578
C        2.219591    0.021529   -0.534758
H        1.859010    1.169723    1.264130
H        3.096361   -0.069271    1.440254
H        3.062561   -0.359881   -1.111226
H        1.702055    0.702621   -1.216017
C        3.787956    1.732734    0.461072
H        4.657333    1.278629   -0.030753
H        3.408918    2.528490   -0.189961
H        4.133123    2.198107    1.391279
C        1.838611   -1.954706   -0.353456
C        0.563287   -2.423133    0.107602
H        2.671867   -2.025284    0.341166
H        2.100818   -2.215973   -1.375287
H       -0.042110   -3.014533   -0.578882
H        0.457960   -2.690258    1.159128

27
Pd-D-c_067, G=-1237.380078 a.u., freq(imag)=i389.62
C       -2.852084    1.123861   -0.070568
C       -1.982420    2.146902   -0.204865
S       -2.294696   -0.566632   -0.074686
S       -0.250481    2.062893   -0.329185
C       -2.588841   -1.056375    1.676922
H       -3.662141   -1.007459    1.878459
H       -2.243214   -2.086145    1.797859
H       -2.045691   -0.391247    2.349439
H       -3.928964    1.259376   -0.031089
H       -2.402093    3.152927   -0.244351
Pd       0.059614   -0.362512   -0.278150
C        2.821498    0.406168    0.921179
C        2.392010   -0.063971   -0.464155
H        2.003306    0.943501    1.410635
H        3.053325   -0.460914    1.555713
H        3.231078   -0.506487   -1.000801
H        2.033143    0.744206   -1.107014
C        4.058375    1.318411    0.846521
H        4.909009    0.802078    0.384127
H        3.849375    2.217911    0.256479
H        4.364696    1.639618    1.848907
C        1.763764   -2.032334   -0.525223
C        0.416452   -2.419615   -0.225456
H        2.522587   -2.242632    0.223751
H        2.097224   -2.198991   -1.545792
H       -0.173809   -2.872773   -1.020254
H        0.200259   -2.795837    0.774622

27
Pd-D-c_068, G=-1299.142477 a.u., freq(imag)=i346.22
C       -2.658617    1.384864   -0.173682
H       -3.312294    2.248803   -0.271879
C       -3.199559    0.234165    0.216192
H       -4.251671    0.097392    0.436464
S       -0.971351    1.637059   -0.664793
C       -0.495405    3.013242    0.459156
H        0.530057    3.285283    0.199471
H       -1.147787    3.869012    0.271317
H       -0.553767    2.703523    1.503333
Cl      -2.294769   -1.260595    0.439419
Pd       0.092751   -0.643380   -0.114615
C        2.713538    0.710723    0.702770
C        2.296792   -0.037392   -0.555180
H        1.843753    1.110990    1.236199
H        3.211494    0.024625    1.398076
H        3.161004   -0.414928   -1.098525
H        1.742436    0.554459   -1.291250
C        3.677159    1.860065    0.348064
H        4.582542    1.483598   -0.140180
H        3.210819    2.586994   -0.327220
H        3.981478    2.389889    1.256397
C        2.057530   -2.076313   -0.293884
C        0.804328   -2.552540    0.192441
H        2.887260   -2.044144    0.405893
H        2.326487   -2.350627   -1.309679
H        0.201912   -3.181060   -0.463975
H        0.697831   -2.752018    1.259153

29
Pd-D-c_069, G=-1114.504991 a.u., freq(imag)=i324.16
C       -2.374572   -0.561604    0.209897
C       -2.290824    0.794206   -0.083771
C       -3.459394    1.537959   -0.235316
C       -4.693413    0.902135   -0.088311
C       -4.759631   -0.461609    0.206722
C       -3.589624   -1.208393    0.358409
H       -3.398500    2.596518   -0.464140
H       -5.604218    1.479784   -0.206159
H       -5.721484   -0.950625    0.319660
H       -3.607065   -2.268522    0.587973
F       -1.221040   -1.304566    0.362301
Cl      -0.721574    1.585237   -0.258626
Pd       0.928264   -0.562874   -0.109151
C        3.222975    1.181494    0.769104
C        2.966509    0.401748   -0.513208
H        2.294874    1.366476    1.322228
H        3.874439    0.601468    1.433163
H        3.885606    0.240169   -1.074583
H        2.287001    0.883058   -1.232346
C        3.896414    2.528338    0.438181
H        4.853435    2.380462   -0.073815
H        3.260478    3.151404   -0.200137
H        4.090532    3.082206    1.361935
C        3.103834   -1.623762   -0.343701
C        1.931605   -2.320252    0.088408
H        3.906295   -1.500850    0.378533
H        3.432617   -1.810988   -1.362003
H        1.440601   -2.996523   -0.613381
H        1.838071   -2.591352    1.141476

31
Pd-D-c_070, G=-1091.195776 a.u., freq(imag)=i287.61
C       -4.642579   -0.609214    0.299432
C       -5.029138    0.723537    0.017696
C       -4.204018    1.786606   -0.274891
C       -3.387753   -1.178869    0.350308
C       -2.793607    1.787794   -0.359035
C       -2.082405   -0.628451    0.140422
C       -1.904995    0.756333   -0.179779
H       -5.461112   -1.293915    0.507192
H       -6.096968    0.923535    0.036595
H       -4.679479    2.744578   -0.464863
H       -3.369119   -2.238792    0.590477
H       -2.323171    2.737447   -0.601023
F       -0.608602    1.147376   -0.342720
S       -0.772574   -1.719603    0.301625
Pd       1.246952   -0.534663   -0.141606
C        2.968827    1.690983    0.805182
C        2.925306    0.905095   -0.495973
H        2.001483    1.665019    1.322987
H        3.700808    1.240632    1.486179
H        3.885371    0.918795   -1.007642
H        2.186680    1.261778   -1.233027
C        3.356975    3.159381    0.535886
H        4.341600    3.228795    0.061134
H        2.629597    3.653638   -0.117681
H        3.396528    3.715138    1.478239
C        3.503889   -1.160131   -0.338293
C        2.532928   -2.134071    0.043727
H        4.221701   -0.835169    0.408640
H        3.879821   -1.200424   -1.355905
H        2.215956   -2.874125   -0.689211
H        2.488549   -2.459138    1.082169

29
Pd-D-c_071, G=-1052.726569 a.u., freq(imag)=i405.58
C       -2.357110   -0.530872    0.165784
C       -2.106868    0.814257   -0.113668
C       -3.263362    1.618759   -0.209368
C       -4.541009    1.093251   -0.032273
C       -4.725252   -0.264469    0.248640
C       -3.607127   -1.094124    0.350419
H       -3.131547    2.674656   -0.426144
H       -5.402409    1.750635   -0.115270
H       -5.720522   -0.675953    0.385189
H       -3.691964   -2.154755    0.565325
F       -1.267982   -1.406285    0.276948
S       -0.489430    1.493812   -0.318856
Pd       0.796034   -0.577239   -0.104501
C        3.177497    1.182450    0.768671
C        2.886019    0.402205   -0.510097
H        2.245570    1.422289    1.289411
H        3.775564    0.567621    1.455058
H        3.794473    0.262937   -1.097363
H        2.200414    0.918805   -1.189877
C        3.938486    2.482521    0.458194
H        4.893776    2.278692   -0.041565
H        3.349620    3.138806   -0.192371
H        4.152751    3.032477    1.381372
C        3.012562   -1.567604   -0.320466
C        1.875293   -2.312807    0.144253
H        3.840563   -1.447575    0.374668
H        3.333111   -1.781277   -1.337155
H        1.424888   -3.037240   -0.535639
H        1.826109   -2.582939    1.200022

33
Pd-D-c_072, G=-1092.393273 a.u., freq(imag)=i351.23
C        2.268805   -0.741255   -0.172829
C        2.141093    0.639185   -0.023698
C        3.236943    1.435620   -0.384699
C        4.409764    0.847320   -0.859059
C        4.499199   -0.541096   -0.986238
C        3.416184   -1.354663   -0.643174
H        3.159038    2.514743   -0.294411
H        5.251282    1.474521   -1.134517
H        5.410369   -0.998254   -1.358622
H        3.454673   -2.434749   -0.736022
F        1.200637   -1.555621    0.157733
S        0.628438    1.392333    0.580968
C        0.938571    1.440339    2.397378
H        1.799747    2.081819    2.593790
H        0.047817    1.877506    2.855630
H        1.108590    0.437907    2.792945
Pd      -0.944544   -0.606491    0.218526
C       -2.939852    1.126303   -1.299280
C       -3.008820    0.469381    0.072749
H       -1.902617    1.254314   -1.627915
H       -3.429103    0.487709   -2.044474
H       -4.035653    0.390202    0.427296
H       -2.482555    1.008768    0.868883
C       -3.638248    2.499167   -1.264824
H       -4.691996    2.404118   -0.980180
H       -3.153352    3.179144   -0.555746
H       -3.598164    2.963456   -2.255267
C       -3.203117   -1.544220    0.044798
C       -2.009395   -2.322278   -0.074755
H       -3.833000   -1.461835   -0.836740
H       -3.748533   -1.634657    0.980102
H       -1.719827   -2.961423    0.761259
H       -1.715200   -2.684276   -1.061494

35
Pd-D-c_073, G=-1147.963066 a.u., freq(imag)=i351.45
C        4.916996    0.718280    0.470236
C        4.601160   -0.608958    0.485872
C        3.377096   -1.215325    0.064127
C        4.080217    1.784896    0.016697
C        2.174745   -0.638708   -0.214842
C        2.742244    1.796573   -0.247987
C        1.727301    0.752829   -0.109496
H        5.924326    0.995400    0.768728
H        5.373842   -1.306941    0.795891
H        3.412355   -2.297721   -0.026279
H        4.586777    2.737228   -0.124010
H        2.350296    2.746732   -0.594664
N        0.453078    1.030973    0.008831
C        0.060081    2.435868    0.100965
H        0.175568    2.949578   -0.863317
H       -0.991360    2.501338    0.378230
H        0.641890    2.978240    0.856081
Cl       0.925891   -1.793076   -0.757735
Pd      -1.086422   -0.621106    0.060566
C       -3.354754    1.321919   -0.582495
C       -2.924722    0.623952    0.702988
H       -2.501600    1.475504   -1.252997
H       -4.062341    0.687020   -1.129558
H       -3.747068    0.575323    1.415267
H       -2.114407    1.110901    1.256039
C       -4.028345    2.673607   -0.279647
H       -4.917614    2.541903    0.346930
H       -3.350153    3.358718    0.241984
H       -4.342073    3.157199   -1.210418
C       -3.290596   -1.402845    0.713596
C       -2.323649   -2.261748    0.113716
H       -4.198637   -1.199073    0.154047
H       -3.431612   -1.492175    1.786809
H       -1.810967   -2.983670    0.749733
H       -2.480157   -2.581209   -0.917212

35
Pd-D-c_074, G=-787.603677 a.u., freq(imag)=i357.21
C       -5.024423    0.416771    0.172186
C       -4.624851   -0.870793    0.388531
C       -3.291452   -1.376361    0.374267
C       -4.190045    1.539565   -0.117015
C       -2.120782   -0.726032    0.155070
C       -2.832142    1.643849   -0.244868
C       -1.768159    0.658018   -0.132260
H       -6.090331    0.620613    0.220660
H       -5.394557   -1.608661    0.595120
H       -3.176853   -2.439990    0.567140
H       -4.728370    2.473719   -0.260665
H       -2.482278    2.642929   -0.473372
N       -0.495764    0.956154   -0.280945
C       -0.123164    2.339511   -0.562501
H       -0.451625    3.024178    0.230638
H        0.962933    2.413450   -0.627378
H       -0.536761    2.689945   -1.517654
F       -1.025186   -1.564711    0.223986
Pd       1.039172   -0.662145   -0.139645
C        3.196267    1.219490    0.902508
C        3.030686    0.492160   -0.428227
H        2.225137    1.394020    1.379147
H        3.772478    0.595811    1.596683
H        3.977806    0.440703   -0.964582
H        2.347331    0.970214   -1.140105
C        3.927088    2.560515    0.705940
H        4.924773    2.410614    0.278152
H        3.372871    3.230576    0.038742
H        4.047417    3.069945    1.667428
C        3.327579   -1.495465   -0.350861
C        2.219604   -2.312757    0.035468
H        4.113654   -1.341748    0.383640
H        3.687291   -1.616267   -1.368987
H        1.820313   -3.018187   -0.695528
H        2.146644   -2.634683    1.075893

43
Pd-D-c_075, G=-822.277401 a.u., freq(imag)=i338.54
C        3.887314   -0.004176   -1.520456
C        2.828432   -0.833544   -1.022952
C        1.835241   -0.553729   -0.128420
C        4.359785    1.164674   -0.999992
C        1.569159    0.768048    0.472603
C        3.863052    1.835554    0.161730
C        2.678381    1.653687    0.809805
H        4.424647   -0.417711   -2.370076
H        2.830498   -1.827228   -1.455017
H        5.236766    1.602307   -1.469164
H        4.505385    2.617823    0.560578
C        0.012438    2.328167    1.398926
H        0.494735    3.168148    0.884688
H       -1.066322    2.488588    1.370162
H        0.320057    2.345215    2.453631
H        2.498171    2.297201    1.666037
C        0.910220   -2.826644   -0.522892
H        0.744599   -2.605111   -1.578289
H        1.866222   -3.350691   -0.396897
H        0.114614   -3.481426   -0.167944
C        1.070393   -1.929123    1.718028
H        0.999599   -1.034012    2.334279
H        0.290801   -2.630158    2.020580
H        2.054810   -2.394887    1.852496
N        0.328807    1.048946    0.773338
N        0.866571   -1.576047    0.272463
Pd      -1.085329   -0.540239    0.166434
C       -2.673406    1.719253   -1.093953
C       -2.945493    0.822340    0.109675
H       -1.598095    1.881457   -1.226720
H       -3.024879    1.225031   -2.008631
H       -4.013363    0.782249    0.318310
H       -2.494882    1.156178    1.050275
C       -3.388923    3.075525   -0.952483
H       -4.474056    2.945719   -0.870663
H       -3.049166    3.620911   -0.064426
H       -3.191475    3.704362   -1.826962
C       -3.363375   -1.163700   -0.321157
C       -2.284848   -2.086662   -0.468241
H       -3.868952   -0.824657   -1.220667
H       -4.015756   -1.300566    0.536160
H       -2.202351   -2.887268    0.267611
H       -1.974356   -2.358775   -1.477231

33
Pd-D-c_076, G=-724.319345 a.u., freq(imag)=i347.20
C       -4.537160   -0.332779    0.354779
C       -3.502585   -1.208637    0.427846
C       -2.155507   -0.739716    0.192880
C       -1.939863    0.727182   -0.117143
C       -3.106381    1.592971   -0.180356
C       -4.338443    1.076048    0.046614
H       -5.551919   -0.679404    0.527603
H       -3.637675   -2.260869    0.653380
H       -2.982278    2.644584   -0.410628
H       -5.212684    1.718115    0.000716
O       -1.177442   -1.513564    0.236924
N       -0.702650    1.074005   -0.303636
C       -0.368990    2.459561   -0.617653
H        0.715082    2.571476   -0.648559
H       -0.774250    2.739564   -1.597976
H       -0.768923    3.148643    0.135047
Pd       0.743848   -0.657348   -0.131173
C        2.925752    1.175625    0.878224
C        2.738663    0.433840   -0.442772
H        1.961123    1.386403    1.355580
H        3.480540    0.542111    1.580913
H        3.690706    0.324207   -0.959896
H        2.095570    0.941905   -1.173617
C        3.698195    2.491521    0.670629
H        4.690730    2.305566    0.245411
H        3.167723    3.172358   -0.005454
H        3.833646    3.007344    1.626685
C        2.963888   -1.598360   -0.337251
C        1.825460   -2.377170    0.040304
H        3.743245   -1.452740    0.405404
H        3.328700   -1.724256   -1.352653
H        1.394924   -3.059587   -0.692832
H        1.728631   -2.697442    1.078287

35
Pd-D-c_077, G=-763.220403 a.u., freq(imag)=i384.84
C       -4.471215   -0.882989    0.417776
C       -3.169807   -1.382995    0.381979
C       -1.924603   -0.763909    0.142594
C       -4.927402    0.413784    0.219207
C       -1.699885    0.678761   -0.140966
C       -4.128689    1.527639   -0.069227
C       -2.755772    1.640088   -0.222384
H       -5.235946   -1.628039    0.633041
H       -3.058677   -2.448322    0.568961
H       -5.998637    0.582236    0.292584
H       -4.669419    2.465141   -0.194988
O       -0.891425   -1.536038    0.177963
N       -0.421970    1.006459   -0.317973
H       -2.425386    2.648096   -0.446111
C       -0.074196    2.383623   -0.600431
H       -0.524944    2.746675   -1.537482
H       -0.383513    3.068687    0.204524
H        1.010501    2.472469   -0.704136
Pd       0.939405   -0.662315   -0.153947
C        3.133695    1.197065    0.902492
C        2.943884    0.460821   -0.422802
H        2.162574    1.442146    1.345996
H        3.637532    0.536940    1.621638
H        3.899669    0.369259   -0.940536
H        2.304723    0.993988   -1.135652
C        3.965266    2.480622    0.737574
H        4.961354    2.259719    0.334246
H        3.479614    3.186714    0.053344
H        4.098194    2.987069    1.700621
C        3.156415   -1.556409   -0.308018
C        2.041083   -2.378960    0.055350
H        3.933223   -1.402507    0.437572
H        3.543296   -1.680897   -1.316324
H        1.654432   -3.081571   -0.681920
H        1.951334   -2.711055    1.089417

39
Pd-D-c_078, G=-802.862442 a.u., freq(imag)=i350.00
C       -4.321966   -0.368979    1.022055
C       -3.112135   -1.053483    0.702604
C       -1.980453   -0.609380    0.074420
C       -4.736632    0.863363    0.602095
C       -1.647483    0.759531   -0.353687
C       -4.017913    1.744472   -0.255405
C       -2.716239    1.692223   -0.669820
H       -5.011897   -0.938331    1.639220
H       -3.094605   -2.084077    1.039053
H       -5.727639    1.187830    0.906435
H       -4.583634    2.599070   -0.620273
O       -0.944273   -1.488075   -0.181930
N       -0.381546    1.058634   -0.525231
H       -2.413305    2.498028   -1.329469
C       -0.025164    2.407448   -0.951334
H        1.051597    2.547272   -0.846361
H       -0.279129    2.579476   -2.006518
H       -0.521522    3.175500   -0.345550
C       -1.166579   -2.912242   -0.092833
H       -2.081133   -3.174665   -0.630307
H       -0.307203   -3.373407   -0.575000
H       -1.225351   -3.228885    0.952497
Pd       1.078587   -0.570776   -0.225996
C        2.926547    1.419493    1.125612
C        3.019672    0.684006   -0.208372
H        1.881698    1.579708    1.413290
H        3.373346    0.805754    1.917626
H        4.049492    0.664751   -0.562833
H        2.462126    1.139030   -1.034275
C        3.661755    2.771041    1.064061
H        4.723795    2.635916    0.829792
H        3.231819    3.431764    0.302511
H        3.593813    3.284337    2.028741
C        3.394145   -1.306583   -0.085366
C        2.285849   -2.193656    0.082386
H        4.025233   -1.121786    0.779543
H        3.934901   -1.377368   -1.024828
H        2.074797   -2.893457   -0.727969
H        2.072389   -2.570110    1.084071

43
Pd-D-c_079, G=-1108.924306 a.u., freq(imag)=i294.19
C        4.038720    0.342820   -1.457112
C        3.007128   -0.558306   -1.031082
C        1.949138   -0.353463   -0.190180
C        4.396512    1.522532   -0.873098
C        1.558620    0.915160    0.445375
C        3.804649    2.111820    0.291714
C        2.606151    1.841537    0.879179
H        4.647267   -0.006832   -2.287317
H        3.088207   -1.547705   -1.474608
H        5.264703    2.036689   -1.277243
H        4.389591    2.902703    0.756830
C       -0.076533    2.361011    1.397197
H        0.417425    3.233381    0.953815
H       -1.152231    2.514941    1.322723
H        0.178398    2.322081    2.465321
H        2.369640    2.420157    1.767065
C        1.068329   -3.078693   -0.994044
H        0.916291   -2.753288   -2.027005
H        2.079155   -3.483805   -0.880448
H        0.354580   -3.880585   -0.779657
C        1.255251   -2.357684    1.812621
H        1.177314   -1.569796    2.566462
H        0.583090   -3.172957    2.098230
H        2.283615   -2.731905    1.781672
N        0.292105    1.119566    0.719013
P        0.737549   -1.694575    0.168988
Pd      -1.227758   -0.480627    0.159875
C       -2.695820    1.877833   -1.058790
C       -3.001959    0.992497    0.142897
H       -1.616722    2.033570   -1.169246
H       -3.028388    1.376642   -1.977250
H       -4.075624    0.929636    0.306334
H       -2.579978    1.326609    1.095751
C       -3.406780    3.240890   -0.952269
H       -4.493939    3.117242   -0.891863
H       -3.083690    3.795516   -0.063682
H       -3.186958    3.857276   -1.830631
C       -3.476425   -1.099468   -0.287669
C       -2.453232   -2.077308   -0.410132
H       -3.942975   -0.722416   -1.191881
H       -4.125659   -1.153948    0.579888
H       -2.386547   -2.849083    0.354661
H       -2.150139   -2.390672   -1.407707

33
Pd-D-c_080, G=-1047.293265 a.u., freq(imag)=i315.59
C       -2.277944   -0.612823    0.180133
C       -1.894943    0.798410   -0.128053
C       -2.970103    1.776732   -0.235343
C       -4.261816    1.409654   -0.043632
C       -4.614358    0.045164    0.270141
C       -3.660875   -0.924994    0.376782
H       -2.729578    2.804897   -0.472901
H       -5.053489    2.147954   -0.125936
H       -5.660317   -0.205362    0.418874
H       -3.928538   -1.950797    0.607143
N       -0.627168    1.076808   -0.283406
C       -0.242052    2.453383   -0.583389
H       -0.619494    3.148598    0.175195
H        0.843026    2.533638   -0.606120
H       -0.629327    2.760771   -1.562936
S       -1.129841   -1.825440    0.293844
Pd       0.859862   -0.628570   -0.138427
C        2.899411    1.352494    0.873980
C        2.750908    0.637598   -0.464117
H        1.923820    1.533256    1.341796
H        3.455031    0.713405    1.571206
H        3.714557    0.536652   -0.958766
H        2.103909    1.129570   -1.198977
C        3.652064    2.688092    0.714923
H        4.653514    2.529962    0.299807
H        3.120583    3.378645    0.049809
H        3.764204    3.178489    1.687412
C        3.098047   -1.477230   -0.391738
C        2.028766   -2.339645   -0.026050
H        3.856710   -1.256448    0.352193
H        3.453503   -1.521381   -1.416404
H        1.633994   -3.024361   -0.775596
H        1.969278   -2.694907    1.002366

35
Pd-D-c_081, G=-1086.199690 a.u., freq(imag)=i359.50
C       -4.944540    0.748053    0.253658
C       -4.583836   -0.520654    0.658361
C       -3.330814   -1.154530    0.572468
C       -4.084472    1.690646   -0.342029
C       -2.072561   -0.711012    0.163117
C       -2.722047    1.650394   -0.543158
C       -1.712523    0.673176   -0.204292
H       -5.986209    1.036697    0.368695
H       -5.377027   -1.140620    1.072506
H       -3.337549   -2.194195    0.892486
H       -4.566124    2.601705   -0.694795
H       -2.334810    2.526616   -1.049743
N       -0.423156    0.977865   -0.278070
C       -0.060344    2.359566   -0.552092
H       -0.611539    3.065646    0.084076
H        1.001293    2.505648   -0.352722
H       -0.239098    2.640087   -1.602176
S       -0.825638   -1.923511    0.140616
Pd       1.073519   -0.616917   -0.183314
C        3.096307    1.396537    0.978441
C        2.954012    0.739442   -0.391393
H        2.112849    1.547672    1.438005
H        3.640908    0.722025    1.653548
H        3.920840    0.702245   -0.894426
H        2.299556    1.278583   -1.082047
C        3.846501    2.738908    0.911226
H        4.853246    2.609544    0.495083
H        3.318193    3.462394    0.278356
H        3.949978    3.181256    1.909184
C        3.326634   -1.342444   -0.373321
C        2.308381   -2.286302   -0.051472
H        4.073694   -1.120530    0.383643
H        3.711851   -1.353452   -1.388910
H        1.982573   -2.980397   -0.823667
H        2.253624   -2.672321    0.964908

39
Pd-D-c_082, G=-1125.856813 a.u., freq(imag)=i339.59
C       -4.739693    0.904821   -0.787847
C       -4.403954   -0.405847   -0.958354
C       -3.239016   -1.074177   -0.458168
C       -3.988588    1.894709   -0.073624
C       -2.074015   -0.557981    0.035407
C       -2.689541    1.870086    0.335746
C       -1.661279    0.850629    0.122864
H       -5.704946    1.226371   -1.170137
H       -5.122102   -1.045533   -1.464384
H       -3.289946   -2.159920   -0.500418
H       -4.532832    2.809140    0.152815
H       -2.346861    2.755021    0.862907
N       -0.384638    1.140639    0.114430
C        0.015596    2.540819    0.237038
H       -0.157993    2.919999    1.253617
H        1.082017    2.632835    0.035235
H       -0.521008    3.186360   -0.468874
S       -0.838203   -1.782002    0.534549
C       -0.849720   -1.575792    2.364503
H       -0.072938   -2.236089    2.756758
H       -0.632035   -0.542804    2.638386
H       -1.824403   -1.886472    2.746408
Pd       1.071471   -0.556729   -0.190113
C        3.419203    1.267339    0.531422
C        2.862367    0.768767   -0.797303
H        2.626476    1.351145    1.284680
H        4.137875    0.539077    0.927744
H        3.630926    0.772449   -1.568219
H        2.043808    1.365427   -1.212154
C        4.126772    2.626211    0.371576
H        4.958310    2.557224   -0.338707
H        3.441868    3.401098    0.007983
H        4.532142    2.961101    1.332119
C        3.164778   -1.299753   -1.096628
C        2.239293   -2.231130   -0.544619
H        4.111267   -1.159531   -0.584386
H        3.218375   -1.230040   -2.178847
H        1.667760   -2.858997   -1.226607
H        2.477083   -2.692957    0.413419

33
Pd-D-c_083, G=-1109.491872 a.u., freq(imag)=i385.97
C       -2.379213   -0.502937    0.157520
C       -1.853904    0.787151   -0.124080
C       -2.877422    1.786626   -0.207474
C       -4.224125    1.498770   -0.023114
C       -4.669015    0.203410    0.256556
C       -3.715241   -0.812310    0.346212
H       -2.589984    2.808454   -0.422480
H       -4.944347    2.310242   -0.100889
H       -5.721745   -0.017101    0.399727
H       -4.006196   -1.836845    0.558847
N       -0.526521    1.024483   -0.288392
C       -0.168772    2.396083   -0.574397
H       -0.467987    3.092352    0.228382
H        0.914812    2.492440   -0.683525
H       -0.617939    2.770677   -1.510804
Cl      -1.207903   -1.863499    0.282659
Pd       0.839882   -0.632054   -0.149619
C        2.954618    1.333917    0.867855
C        2.779373    0.604810   -0.461893
H        1.978744    1.548671    1.314632
H        3.482835    0.684846    1.579414
H        3.726084    0.559535   -1.000865
H        2.090510    1.090625   -1.157540
C        3.750019    2.640417    0.701773
H        4.749215    2.448854    0.291012
H        3.239046    3.336073    0.026147
H        3.874962    3.143818    1.667222
C        3.121132   -1.402243   -0.370294
C        2.071907   -2.286148    0.028198
H        3.908638   -1.200247    0.351168
H        3.477515   -1.499808   -1.392213
H        1.713793   -3.014862   -0.698720
H        2.041321   -2.620402    1.065310

41
Pd-D-c_084, G=-783.800624 a.u., freq(imag)=i371.74
C        2.952854    1.748419    0.119100
C        1.900733    0.838198    0.075613
C        2.114090   -0.539301   -0.214427
C        3.469869   -0.925239   -0.433618
C        4.508610   -0.003011   -0.384635
C        4.270277    1.346163   -0.111466
H        2.749460    2.793500    0.341728
H        3.699421   -1.962927   -0.644087
H        5.525264   -0.348167   -0.561472
H        5.082387    2.065458   -0.071648
C        1.341270   -2.779731   -0.595403
H        0.412408   -3.344326   -0.682724
H        1.876073   -2.884699   -1.554790
H        1.960265   -3.276023    0.173822
C        0.400491    1.802220    1.722800
H       -0.638782    2.071660    1.936847
H        0.721298    1.028174    2.422368
H        1.023418    2.695650    1.868540
N        1.058400   -1.395576   -0.283018
N        0.517361    1.279307    0.339679
C        0.098973    2.312023   -0.635074
H       -0.950557    2.574596   -0.470364
H        0.699650    3.227108   -0.540075
H        0.217543    1.914925   -1.645044
Pd      -0.772448   -0.598859    0.182369
C       -3.282784    0.873027   -1.003938
C       -2.792386    0.520789    0.397158
H       -2.433383    0.977130   -1.688991
H       -3.892992    0.052071   -1.404799
H       -3.625041    0.469409    1.101250
H       -2.129232    1.286177    0.809477
C       -4.118935    2.164585   -1.024500
H       -4.998768    2.077216   -0.375283
H       -3.535772    3.025813   -0.676050
H       -4.470685    2.388452   -2.038482
C       -2.867527   -1.569514    0.689367
C       -1.801327   -2.390129    0.218653
H       -3.767841   -1.503351    0.086112
H       -3.051720   -1.544269    1.760037
H       -1.267095   -3.009165    0.936880
H       -1.868301   -2.804015   -0.786621

35
Pd-D-c_085, G=-763.220403 a.u., freq(imag)=i384.84
C       -4.471215   -0.882989    0.417776
C       -3.169807   -1.382995    0.381978
C       -1.924603   -0.763909    0.142594
C       -4.927402    0.413784    0.219207
C       -1.699885    0.678761   -0.140966
C       -4.128689    1.527639   -0.069226
C       -2.755772    1.640088   -0.222383
H       -5.235946   -1.628039    0.633040
H       -3.058677   -2.448322    0.568960
H       -5.998637    0.582236    0.292584
H       -4.669419    2.465141   -0.194987
O       -0.891425   -1.536038    0.177963
N       -0.421970    1.006459   -0.317973
C       -0.074196    2.383623   -0.600431
H       -0.383512    3.068687    0.204524
H        1.010501    2.472469   -0.704136
H       -0.524945    2.746675   -1.537481
H       -2.425385    2.648096   -0.446110
Pd       0.939405   -0.662315   -0.153947
C        3.133695    1.197065    0.902492
C        2.943884    0.460821   -0.422802
H        2.162574    1.442146    1.345996
H        3.637532    0.536940    1.621638
H        3.899669    0.369259   -0.940536
H        2.304723    0.993988   -1.135652
C        3.965266    2.480622    0.737573
H        4.961354    2.259719    0.334245
H        3.479614    3.186714    0.053343
H        4.098194    2.987069    1.700620
C        3.156415   -1.556409   -0.308018
C        2.041083   -2.378960    0.055351
H        3.933223   -1.402507    0.437572
H        3.543296   -1.680897   -1.316323
H        1.654432   -3.081571   -0.681919
H        1.951334   -2.711055    1.089418

37
Pd-D-c_086, G=-764.377415 a.u., freq(imag)=i394.31
C       -3.576668   -0.689465    0.278053
C       -2.238991   -0.377366    0.108608
C       -1.761537    0.948287   -0.113879
C       -2.774607    1.943501   -0.171770
C       -4.124920    1.634429   -0.005495
C       -4.543540    0.326829    0.222106
H       -3.890270   -1.713843    0.446781
H       -2.488774    2.974640   -0.343500
H       -4.857266    2.437205   -0.055601
H       -5.593459    0.083412    0.351194
C       -0.022136    2.539826   -0.478705
H        1.068128    2.605713   -0.559049
H       -0.439549    2.957392   -1.413049
H       -0.320930    3.221564    0.337561
C       -1.583692   -2.690382    0.504845
H       -0.660520   -3.266797    0.531130
H       -2.057928   -2.698333    1.492856
H       -2.266718   -3.121069   -0.236105
N       -0.423664    1.176019   -0.239604
O       -1.225795   -1.361044    0.136667
Pd       0.766660   -0.575057   -0.175992
C        3.076511    1.144460    0.893767
C        2.809446    0.487026   -0.458946
H        2.130856    1.417305    1.372802
H        3.567125    0.426721    1.565601
H        3.733813    0.401619   -1.031913
H        2.144204    1.063308   -1.108401
C        3.969532    2.389529    0.759194
H        4.940899    2.137218    0.315464
H        3.500376    3.150373    0.124688
H        4.156276    2.841922    1.739874
C        2.980835   -1.515372   -0.449211
C        1.863458   -2.320985   -0.055209
H        3.802373   -1.418130    0.256736
H        3.309592   -1.618271   -1.480308
H        1.449557   -3.004001   -0.798302
H        1.835708   -2.691012    0.970935

41
Pd-D-c_087, G=-1070.440427 a.u., freq(imag)=i407.22
C        3.193649    1.579413    0.076413
C        2.065550    0.753077    0.023982
C        2.177051   -0.661469   -0.184343
C        3.512118   -1.162042   -0.306658
C        4.612594   -0.319179   -0.245763
C        4.479010    1.063332   -0.058089
H        3.062294    2.649733    0.230697
H        3.679245   -2.223190   -0.443156
H        5.605800   -0.753463   -0.343500
H        5.349590    1.710197   -0.010814
C        1.300288   -2.859502   -0.541210
H        0.355606   -3.374049   -0.708363
H        1.911384   -3.005679   -1.446967
H        1.818831   -3.376452    0.286137
C        0.332482    2.373831    1.750968
H       -0.665388    2.805186    1.891076
H        0.553570    1.723750    2.602194
H        1.064616    3.188544    1.728556
N        1.069522   -1.452231   -0.272234
C        0.146062    2.663978   -1.106217
H       -0.848397    3.115278   -1.016628
H        0.900493    3.454341   -1.024554
H        0.230747    2.197674   -2.091944
P        0.382543    1.366934    0.196525
Pd      -0.832732   -0.680930    0.153119
C       -3.384500    0.785296   -0.918749
C       -2.977973    0.297294    0.468177
H       -2.497483    1.021070   -1.517218
H       -3.905360   -0.017912   -1.458091
H       -3.859737    0.140472    1.090328
H       -2.382749    1.028809    1.019482
C       -4.302757    2.018057   -0.853620
H       -5.220450    1.800626   -0.293338
H       -3.805166    2.860887   -0.357999
H       -4.593245    2.346140   -1.858705
C       -2.944778   -1.776128    0.630285
C       -1.807072   -2.535200    0.226649
H       -3.808929   -1.768898   -0.028622
H       -3.199126   -1.790148    1.686834
H       -1.272703   -3.107940    0.981783
H       -1.802942   -2.965124   -0.773845

35
Pd-D-c_088, G=-1086.199947 a.u., freq(imag)=i353.84
C       -4.037263    1.808451    0.049110
C       -4.967662    0.752781    0.008430
C       -4.655140   -0.590350    0.047526
C       -2.659428    1.786205    0.027528
C       -3.391896   -1.202359    0.136014
C       -1.697037    0.712564   -0.068020
C       -2.090679   -0.697261    0.130268
H       -4.470206    2.806708    0.099135
H       -6.019430    1.025242   -0.025433
H       -5.494186   -1.283802    0.036863
H       -2.216188    2.772663    0.085450
H       -3.431165   -2.286295    0.218959
S       -0.838142   -1.883963    0.350669
N       -0.412744    0.972020   -0.284319
C       -0.027438    2.352014   -0.535419
H       -0.134410    2.987357    0.357502
H        1.019837    2.394441   -0.834383
H       -0.618036    2.805267   -1.344144
Pd       1.066798   -0.638577   -0.126453
C        3.142249    1.450927    0.774294
C        2.956927    0.659854   -0.516990
H        2.173783    1.663449    1.239889
H        3.696301    0.839845    1.500251
H        3.911836    0.559548   -1.033903
H        2.292681    1.132155   -1.246840
C        3.907222    2.767648    0.550398
H        4.899977    2.581184    0.122440
H        3.369551    3.430599   -0.138275
H        4.045006    3.307477    1.494856
C        3.300470   -1.421452   -0.326356
C        2.273198   -2.321921    0.077905
H        4.062635   -1.155153    0.400774
H        3.667951   -1.512995   -1.344304
H        1.916874   -3.058486   -0.639429
H        2.232834   -2.637985    1.118860

37
Pd-D-c_089, G=-1087.382401 a.u., freq(imag)=i375.88
C       -2.309131   -0.344824   -0.048958
C       -1.772402    0.981035   -0.105453
C       -2.761532    2.014307   -0.178755
C       -4.119578    1.730300   -0.213918
C       -4.604708    0.416150   -0.177140
C       -3.676632   -0.619211   -0.096923
H       -2.445263    3.049599   -0.221380
H       -4.822107    2.558808   -0.280356
H       -5.668936    0.207240   -0.218512
H       -4.009071   -1.654908   -0.072571
N       -0.433831    1.198198   -0.085570
C       -0.013961    2.581999   -0.089088
H       -0.433454    3.151616    0.757730
H        1.073210    2.649706   -0.001122
H       -0.298190    3.120289   -1.011191
S       -1.166708   -1.708114    0.102479
C       -1.146290   -1.981195    1.927050
H       -2.131847   -2.340031    2.233361
H       -0.391446   -2.741137    2.145985
H       -0.905556   -1.048819    2.439347
Pd       0.845532   -0.527822   -0.274039
C        3.170549    1.142192    0.869004
C        2.807793    0.697669   -0.545050
H        2.263340    1.305091    1.461108
H        3.727749    0.343028    1.377514
H        3.692381    0.685510   -1.182297
H        2.099790    1.356898   -1.052408
C        4.027204    2.420576    0.873590
H        4.962242    2.272906    0.319002
H        3.495117    3.259674    0.410347
H        4.286852    2.713547    1.897631
C        3.019802   -1.354334   -0.834831
C        1.980190   -2.264877   -0.477194
H        3.883271   -1.288922   -0.178546
H        3.261446   -1.273395   -1.890975
H        1.516535   -2.852351   -1.267825
H        2.045813   -2.770809    0.486278

37
Pd-D-c_090, G=-1149.176086 a.u., freq(imag)=i346.86
C        2.265167   -0.625954   -0.233605
C        1.920311    0.660359    0.206263
C        2.840075    1.681368   -0.070231
C        4.031488    1.421274   -0.750077
C        4.342666    0.127915   -1.162721
C        3.448602   -0.911511   -0.902300
H        2.633531    2.696270    0.246875
H        4.716870    2.238627   -0.950367
H        5.267654   -0.078905   -1.690910
H        3.660630   -1.925617   -1.223560
N        0.680426    0.893148    0.940415
C        0.224805    2.298905    0.861536
H       -0.759259    2.376093    1.328584
H        0.893701    2.981311    1.400699
H        0.153693    2.610911   -0.181925
C        0.866017    0.530957    2.380547
H       -0.085250    0.657295    2.903982
H        1.182368   -0.508752    2.470038
H        1.622220    1.176774    2.845858
Cl       1.147269   -1.986426    0.047772
Pd      -0.968772   -0.671256    0.143281
C       -2.688061    1.478594   -1.180396
C       -2.830791    0.676475    0.106609
H       -1.637568    1.560608   -1.481740
H       -3.201768    0.960580   -1.999275
H       -3.866059    0.647167    0.442818
H       -2.274942    1.070138    0.965241
C       -3.293369    2.886068   -1.019262
H       -4.358209    2.833175   -0.766955
H       -2.789046    3.457028   -0.231636
H       -3.197827    3.447110   -1.954460
C       -3.275915   -1.323546   -0.209814
C       -2.189425   -2.213487   -0.450158
H       -3.866526   -1.004920   -1.063311
H       -3.840919   -1.466775    0.706558
H       -2.006812   -3.011922    0.269617
H       -1.918961   -2.445694   -1.480435

37
Pd-D-c_091, G=-788.812610 a.u., freq(imag)=i360.19
C        2.194973   -0.771752   -0.162469
C        1.950816    0.558753    0.183051
C        2.926327    1.490499   -0.190795
C        4.074565    1.082664   -0.876076
C        4.278054   -0.260703   -1.190370
C        3.319986   -1.212600   -0.829572
H        2.798187    2.539779    0.048636
H        4.814441    1.824542   -1.158631
H        5.172113   -0.573452   -1.719527
H        3.433210   -2.265831   -1.063141
N        0.736040    0.882947    0.919761
C        0.319958    2.292826    0.761567
H       -0.657386    2.424858    1.232682
H        1.018136    2.986337    1.247600
H        0.244471    2.540826   -0.298984
C        0.923327    0.578789    2.371482
H       -0.013543    0.772432    2.900488
H        1.192423   -0.471354    2.497455
H        1.716204    1.205431    2.800664
F        1.226501   -1.710345    0.174270
Pd      -0.849719   -0.705082    0.183200
C       -2.721111    1.277803   -1.224217
C       -2.816605    0.504872    0.085958
H       -1.678145    1.390763   -1.541291
H       -3.226494    0.721018   -2.022427
H       -3.844207    0.453051    0.444603
H       -2.264118    0.950018    0.923185
C       -3.373874    2.665719   -1.086002
H       -4.432765    2.581832   -0.817443
H       -2.878667    3.271936   -0.319148
H       -3.310800    3.207917   -2.034869
C       -3.137456   -1.478863   -0.162792
C       -1.986597   -2.297162   -0.384276
H       -3.759272   -1.246598   -1.022860
H       -3.691080   -1.651848    0.755942
H       -1.749490   -3.068089    0.351139
H       -1.701125   -2.532381   -1.410946

39
Pd-D-c_092, G=-802.882352 a.u., freq(imag)=i353.68
C       -4.462732   -1.010657    0.101640
C       -3.209750   -1.370931    0.524544
C       -1.940468   -0.699532    0.403206
C       -4.876329    0.164385   -0.578349
C       -1.784529    0.709363    0.023880
C       -4.105031    1.258857   -0.878719
C       -2.742442    1.508353   -0.557622
H       -5.244852   -1.743671    0.285080
H       -3.102305   -2.352685    0.978839
H       -5.920105    0.201212   -0.878075
H       -4.604458    2.077196   -1.390860
O       -0.912780   -1.390283    0.685063
N       -0.457309    1.226786    0.297822
C       -0.308326    1.480197    1.764958
H       -0.526347    0.570250    2.325019
H        0.721459    1.780844    1.968683
H       -0.986812    2.281764    2.086645
H       -2.423021    2.510802   -0.821378
C       -0.065072    2.430302   -0.457923
H        0.992614    2.622890   -0.263429
H       -0.202941    2.261242   -1.528489
H       -0.624504    3.325327   -0.152420
Pd       0.947840   -0.682436   -0.037559
C        3.562900    0.860558    0.422342
C        2.892988    0.245520   -0.802093
H        2.829087    1.079488    1.207403
H        4.267076    0.142136    0.859650
H        3.619445    0.074082   -1.595380
H        2.132474    0.884752   -1.270691
C        4.322470    2.148534    0.055286
H        5.098724    1.950850   -0.692256
H        3.651571    2.912689   -0.355029
H        4.808923    2.570360    0.940807
C        2.917114   -1.814591   -0.805043
C        1.859250   -2.504531   -0.135768
H        3.880741   -1.761360   -0.306780
H        2.975794   -1.931371   -1.883294
H        1.187027   -3.127981   -0.724577
H        2.012921   -2.836976    0.890972

37
Pd-D-c_093, G=-764.413834 a.u., freq(imag)=i396.16
C        4.503710   -0.447733   -0.524459
C        3.390855   -1.276733   -0.545998
C        2.095548   -0.779429   -0.251918
C        1.989943    0.597734    0.064294
C        3.118874    1.422198    0.085206
C        4.381724    0.912243   -0.208748
H        5.481872   -0.863197   -0.756613
H        3.477626   -2.331511   -0.790444
H        3.014428    2.476045    0.334268
H        5.252638    1.560643   -0.191721
O        1.058785   -1.593289   -0.281562
N        0.650056    1.124581    0.384238
C        0.590252    1.585102    1.791324
H        1.271210    2.429909    1.968566
H       -0.428177    1.907631    2.034018
H        0.870728    0.760027    2.448727
C        0.271398    2.225699   -0.527645
H        0.925654    3.100710   -0.406201
H        0.340343    1.874854   -1.559251
H       -0.757247    2.537237   -0.319408
Pd      -0.722323   -0.690463    0.130946
C       -3.192340    0.927497   -0.951543
C       -2.757996    0.382237    0.406157
H       -2.322553    1.066873   -1.603610
H       -3.835000    0.195320   -1.458977
H       -3.612798    0.281778    1.077282
H       -2.080688    1.063859    0.933602
C       -3.957873    2.255879   -0.827380
H       -4.856526    2.139354   -0.209397
H       -3.338363    3.034570   -0.365833
H       -4.272577    2.620086   -1.812235
C       -2.860073   -1.682258    0.437278
C       -1.756052   -2.450964   -0.047587
H       -3.727392   -1.572433   -0.208099
H       -3.110170   -1.784893    1.490050
H       -1.249430   -3.132705    0.633369
H       -1.745229   -2.757430   -1.092662

41
Pd-D-c_094, G=-804.072805 a.u., freq(imag)=i354.73
C        3.294508   -0.762717   -0.866683
C        2.124468   -0.479814   -0.170321
C        1.792660    0.837961    0.198640
C        2.669205    1.864174   -0.156006
C        3.844470    1.591628   -0.862956
C        4.157210    0.282890   -1.212176
H        3.539853   -1.777002   -1.156997
H        2.445331    2.889128    0.115371
H        4.508441    2.406448   -1.132378
H        5.066808    0.061153   -1.761047
C        0.037522    2.433696    0.824818
H       -0.944584    2.483924    1.301585
H        0.682781    3.166778    1.325512
H       -0.059442    2.700251   -0.229187
C        1.561958   -2.844775    0.009428
H        0.776090   -3.426488    0.488469
H        1.616411   -3.088104   -1.055995
H        2.519450   -3.045563    0.497015
N        0.559541    1.057536    0.951246
C        0.778140    0.748332    2.396345
H        1.517489    1.434285    2.830626
H       -0.168908    0.855316    2.932398
H        1.134014   -0.276807    2.504794
O        1.204184   -1.462537    0.200198
Pd      -0.862517   -0.645387    0.177827
C       -2.788678    1.291506   -1.219707
C       -2.857270    0.497509    0.079819
H       -1.749685    1.469581   -1.519104
H       -3.246184    0.713736   -2.032129
H       -3.886743    0.379293    0.415812
H       -2.349659    0.966222    0.930948
C       -3.526551    2.636157   -1.083027
H       -4.582493    2.485746   -0.832115
H       -3.082014    3.264827   -0.303333
H       -3.481911    3.189895   -2.026381
C       -3.090036   -1.516347   -0.213372
C       -1.911871   -2.294509   -0.425190
H       -3.700500   -1.278999   -1.079567
H       -3.654725   -1.715411    0.692936
H       -1.677156   -3.070390    0.304770
H       -1.611573   -2.516615   -1.450018

45
Pd-D-c_095, G=-1110.127644 a.u., freq(imag)=i387.66
C        2.241580   -0.486402   -0.181024
C        1.993157    0.877926    0.033307
C        3.068290    1.783052    0.013892
C        4.369733    1.349877   -0.216229
C        4.609801   -0.008493   -0.431500
C        3.555223   -0.918113   -0.412857
H        2.883479    2.840674    0.180549
H        5.188751    2.062183   -0.228356
H        5.619284   -0.364309   -0.613477
H        3.770840   -1.967935   -0.580224
N        1.145848   -1.489484   -0.158148
P        0.278162    1.437537    0.322091
C        1.096747   -2.202684   -1.471759
H        2.043752   -2.709836   -1.688067
H        0.302182   -2.948256   -1.443690
H        0.890247   -1.480836   -2.263980
C        1.407897   -2.468515    0.941641
H        0.624182   -3.225639    0.943795
H        2.373981   -2.968074    0.807897
H        1.408415   -1.942416    1.897941
C        0.010291    2.800720   -0.896381
H       -0.989955    3.222645   -0.754387
H        0.745159    3.603218   -0.775991
H        0.078642    2.406451   -1.914176
C        0.325843    2.329667    1.939853
H        1.049704    3.151020    1.930554
H       -0.665206    2.742565    2.156948
H        0.589693    1.630719    2.738450
Pd      -0.927902   -0.636510    0.181702
C       -3.371059    0.896086   -1.003610
C       -3.086386    0.340306    0.386354
H       -2.439715    1.121329   -1.534965
H       -3.890482    0.141670   -1.607818
H       -4.011566    0.166343    0.933410
H       -2.514162    1.011960    1.029032
C       -4.241937    2.163249   -0.926468
H       -5.201846    1.956879   -0.439865
H       -3.746149    2.960487   -0.359639
H       -4.450986    2.546319   -1.930832
C       -3.109956   -1.723291    0.467322
C       -1.942489   -2.465667    0.121908
H       -3.915085   -1.685510   -0.260174
H       -3.442637   -1.784060    1.499560
H       -1.496700   -3.085954    0.897656
H       -1.874116   -2.865135   -0.889467

39
Pd-D-c_096, G=-1125.852565 a.u., freq(imag)=i319.88
C        4.485615   -0.648504   -0.756909
C        3.320830   -1.283886   -0.387200
C        2.022827   -0.782651   -0.052729
C        4.723956    0.733270   -0.929129
C        1.751812    0.605625    0.286839
C        3.851828    1.752764   -0.627829
C        2.568836    1.678540   -0.030259
H        5.316614   -1.307030   -0.997412
H        3.363728   -2.370148   -0.412121
H        5.696823    1.013427   -1.323784
H        4.207328    2.763917   -0.808458
N        0.505669    0.852039    0.991166
C        0.056543    2.258046    1.019242
H       -0.031277    2.649983    0.004136
H       -0.925267    2.292099    1.493853
H        0.722569    2.901492    1.609987
H        2.176823    2.656039    0.220782
C        0.610221    0.361897    2.406217
H       -0.369307    0.449601    2.880194
H        0.913172   -0.683957    2.426130
H        1.337295    0.968362    2.962205
S        0.787392   -1.968373   -0.058725
Pd      -1.184167   -0.669409    0.104556
C       -2.796142    1.569059   -1.179408
C       -2.977198    0.742390    0.086791
H       -1.736344    1.651805   -1.450315
H       -3.283747    1.062947   -2.021945
H       -4.026236    0.689109    0.372517
H       -2.463190    1.137406    0.971457
C       -3.400963    2.977476   -1.024385
H       -4.472750    2.924957   -0.803383
H       -2.920315    3.537556   -0.213822
H       -3.276863    3.550846   -1.949138
C       -3.435386   -1.322544   -0.288519
C       -2.378138   -2.248278   -0.509251
H       -3.982352   -0.953890   -1.150258
H       -4.024402   -1.435477    0.616337
H       -2.222816   -3.045405    0.216009
H       -2.093620   -2.490340   -1.531904

37
Pd-D-c_097, G=-1087.403457 a.u., freq(imag)=i368.96
C        2.281801   -0.652582   -0.256402
C        2.005011    0.683239    0.084698
C        3.042188    1.623438    0.152223
C        4.359119    1.264972   -0.121584
C        4.644421   -0.060010   -0.465727
C        3.622808   -0.998465   -0.529495
H        2.823939    2.652293    0.425005
H        5.148971    2.008362   -0.065771
H        5.665856   -0.361193   -0.684121
H        3.844227   -2.027989   -0.796084
N        0.622385    1.103176    0.398351
C        0.215910    2.228853   -0.475539
H       -0.823288    2.496238   -0.269629
H        0.834065    3.122029   -0.312482
H        0.308185    1.919068   -1.518400
C        0.540395    1.503196    1.826914
H       -0.487866    1.779881    2.077025
H        0.843383    0.658257    2.448025
H        1.192246    2.361069    2.044015
S        1.048326   -1.911269   -0.360740
Pd      -0.859984   -0.658813    0.145249
C       -3.223462    1.110697   -0.974278
C       -2.800687    0.610134    0.402635
H       -2.353341    1.191577   -1.636161
H       -3.892035    0.379103   -1.448037
H       -3.654493    0.555625    1.080231
H       -2.093725    1.284411    0.895603
C       -3.945911    2.468028   -0.909667
H       -4.844795    2.408462   -0.283999
H       -3.300421    3.247302   -0.485985
H       -4.253477    2.796934   -1.909342
C       -3.026976   -1.505166    0.505888
C       -2.010225   -2.383102    0.026255
H       -3.885593   -1.322009   -0.132649
H       -3.260965   -1.539166    1.566259
H       -1.556639   -3.086682    0.720730
H       -2.051257   -2.719480   -1.007853

41
Pd-D-c_098, G=-1127.069090 a.u., freq(imag)=i343.64
C       -2.295279   -0.468278    0.026591
C       -1.938303    0.880518   -0.112768
C       -2.959324    1.841706   -0.088027
C       -4.293068    1.473335    0.072556
C       -4.638689    0.126778    0.197387
C       -3.639824   -0.841259    0.163989
H       -2.716730    2.893387   -0.199235
H       -5.061710    2.239744    0.088771
H       -5.677064   -0.168767    0.308507
H       -3.898629   -1.893429    0.238210
N       -0.541334    1.299049   -0.314587
C       -0.141550    2.280231    0.729816
H        0.909264    2.542797    0.594095
H       -0.730471    3.203685    0.674297
H       -0.275580    1.832583    1.716629
C       -0.407048    1.909513   -1.669860
H        0.632815    2.198795   -1.839712
H       -0.702350    1.179270   -2.425795
H       -1.032671    2.804748   -1.773051
S       -1.070702   -1.782691   -0.008295
C       -1.065340   -2.318730    1.754679
H       -2.049907   -2.720973    2.001797
H       -0.318560   -3.111267    1.841508
H       -0.813848   -1.487886    2.414808
Pd       0.937822   -0.544328   -0.303996
C        3.262786    0.969693    1.092624
C        2.875166    0.714552   -0.358021
H        2.381097    0.944011    1.744161
H        3.927721    0.173119    1.448679
H        3.737596    0.759553   -1.021514
H        2.169392    1.445108   -0.762752
C        3.979816    2.323913    1.251229
H        4.891054    2.362495    0.644159
H        3.340490    3.160939    0.946810
H        4.264792    2.483696    2.296273
C        3.121383   -1.345545   -0.848225
C        2.091716   -2.261734   -0.494972
H        3.986798   -1.277994   -0.198174
H        3.331085   -1.199471   -1.903631
H        1.614992   -2.837475   -1.286794
H        2.156508   -2.766038    0.468600

31
Pd-D-c_099, G=-1128.578099 a.u., freq(imag)=i321.68
C       -4.470807   -1.119164    0.410092
C       -5.118811    0.129308    0.212867
C       -4.528972    1.337404   -0.062871
C       -3.137171   -1.430523    0.373728
C       -3.148286    1.629304   -0.215428
C       -1.959461   -0.625102    0.129014
C       -2.052824    0.805727   -0.135368
H       -5.133278   -1.955190    0.621141
H       -6.202552    0.119485    0.291243
H       -5.188724    2.192283   -0.182038
H       -2.868764   -2.467858    0.556143
H       -2.927777    2.671547   -0.430104
O       -0.855510   -1.237085    0.161095
Cl      -0.504136    1.621011   -0.396380
Pd       1.126950   -0.550398   -0.155180
C        3.364109    1.168089    0.871382
C        3.160372    0.399935   -0.428829
H        2.408673    1.382780    1.364782
H        3.946102    0.558713    1.573290
H        4.111343    0.203204   -0.920789
H        2.560702    0.923150   -1.189531
C        4.107744    2.491171    0.604954
H        5.089989    2.311567    0.154221
H        3.540200    3.143191   -0.068517
H        4.261927    3.031399    1.544438
C        3.235400   -1.664980   -0.259769
C        2.034423   -2.357935    0.089978
H        3.990688   -1.544462    0.511480
H        3.627523   -1.835049   -1.258133
H        1.574209   -3.014793   -0.647592
H        1.870158   -2.641592    1.129452

31
Pd-D-c_100, G=-768.220238 a.u., freq(imag)=i313.98
C       -4.475554   -0.885289    0.400614
C       -5.016925    0.402036    0.139621
C       -4.334979    1.550680   -0.183451
C       -3.171696   -1.315991    0.399503
C       -2.935397    1.721595   -0.331775
C       -1.943830   -0.611017    0.136187
C       -1.936343    0.801422   -0.193895
H       -5.210285   -1.650883    0.638340
H       -6.098618    0.480241    0.205151
H       -4.927288    2.446165   -0.348213
H       -2.993975   -2.362843    0.631697
H       -2.591863    2.719810   -0.592298
O       -0.860497   -1.263224    0.201762
F       -0.679354    1.287572   -0.404148
Pd       1.091647   -0.525874   -0.149487
C        3.169072    1.392401    0.809046
C        3.017548    0.576471   -0.468742
H        2.207467    1.515705    1.322672
H        3.830939    0.866259    1.507334
H        3.972527    0.458440   -0.978193
H        2.351633    1.022914   -1.227579
C        3.756562    2.781760    0.493969
H        4.740657    2.698974    0.019837
H        3.103463    3.351477   -0.176403
H        3.875007    3.357050    1.417626
C        3.263803   -1.465816   -0.244711
C        2.129254   -2.250792    0.141543
H        4.014945   -1.262791    0.513408
H        3.659084   -1.634427   -1.242157
H        1.719660   -2.967305   -0.569866
H        1.999964   -2.515698    1.190816

35
Pd-D-c_101, G=-783.477692 a.u., freq(imag)=i326.22
C       -4.453124   -1.075415    0.402778
C       -5.011990    0.210486    0.216263
C       -4.329394    1.374100   -0.047622
C       -3.138025   -1.470778    0.366279
C       -2.936273    1.583821   -0.195644
C       -1.922201   -0.742062    0.134778
C       -1.879788    0.701258   -0.122329
H       -5.167474   -1.870318    0.603852
H       -6.093451    0.281054    0.290229
H       -4.930824    2.272181   -0.161160
H       -2.936771   -2.524765    0.538595
H       -2.677322    2.616182   -0.400548
O       -0.592155    1.130457   -0.298898
O       -0.848619   -1.418005    0.163291
C       -0.319483    2.516280   -0.569992
H       -0.790137    2.824839   -1.508204
H       -0.658858    3.144923    0.258629
H        0.763344    2.588809   -0.662543
Pd       1.072084   -0.644686   -0.151767
C        3.196502    1.189621    0.912168
C        3.024176    0.450573   -0.411104
H        2.230633    1.355098    1.405459
H        3.790094    0.576472    1.600884
H        3.980938    0.338296   -0.918879
H        2.385876    0.961883   -1.149907
C        3.904390    2.541326    0.701163
H        4.896806    2.404393    0.257832
H        3.331328    3.201292    0.038968
H        4.031768    3.056380    1.658680
C        3.237628   -1.606576   -0.308522
C        2.093200   -2.391913    0.040242
H        3.997058   -1.455997    0.453445
H        3.624448   -1.721251   -1.316868
H        1.671169   -3.063440   -0.706810
H        1.967964   -2.714404    1.073718

33
Pd-D-c_102, G=-1010.928928 a.u., freq(imag)=i354.94
C       -4.564327   -0.822387    0.426336
C       -3.393955   -1.520354    0.444567
C       -2.144402   -0.843886    0.198338
C       -2.183538    0.624368   -0.045155
C       -3.455994    1.295735   -0.054985
C       -4.603241    0.597637    0.172908
H       -5.501444   -1.342058    0.605065
H       -3.356370   -2.588319    0.629992
H       -3.494497    2.364012   -0.240853
H       -5.562859    1.104400    0.168598
O       -1.062824   -1.498898    0.189090
C       -0.856852    3.130132   -0.581574
H       -1.334934    3.620774    0.273853
H        0.126240    3.581362   -0.737338
H       -1.467506    3.300693   -1.475302
P       -0.643733    1.326819   -0.265339
Pd       0.864848   -0.603639   -0.158088
C        3.254710    0.909575    0.953979
C        2.998496    0.279581   -0.409462
H        2.315320    1.164217    1.458711
H        3.767956    0.191676    1.605192
H        3.932731    0.073786   -0.928384
H        2.427371    0.902967   -1.106349
C        4.121050    2.175502    0.812109
H        5.090430    1.944766    0.356781
H        3.629302    2.933169    0.191157
H        4.308435    2.617605    1.795959
C        2.986093   -1.791926   -0.430973
C        1.764711   -2.454375   -0.110472
H        3.765949   -1.777217    0.324731
H        3.342945   -1.886000   -1.452463
H        1.245140   -3.011808   -0.889366
H        1.604843   -2.815333    0.905714

39
Pd-D-c_103, G=-1089.520804 a.u., freq(imag)=i385.32
C        4.463237   -1.416879   -0.443811
C        3.136657   -1.741047   -0.378754
C        1.959447   -0.920585   -0.159213
C        5.093586   -0.146806   -0.313932
C        1.992139    0.526873    0.033186
C        4.490227    1.063970   -0.094413
C        3.100879    1.341135    0.054686
H        5.138184   -2.251262   -0.619681
H        2.876293   -2.788678   -0.506410
H        6.177063   -0.146161   -0.401378
H        5.142439    1.930655   -0.024777
O        0.863919   -1.560407   -0.146794
C        0.246947    2.625520   -1.015150
H        0.272923    2.174388   -2.011235
H       -0.697282    3.170349   -0.910935
H        1.070733    3.341064   -0.922884
H        2.899809    2.399078    0.215590
C        0.473940    2.248878    1.849585
H       -0.464479    2.781798    2.036816
H        0.644016    1.557000    2.679402
H        1.286553    2.982218    1.818796
P        0.306899    1.298112    0.271961
Pd      -1.070107   -0.715424    0.157242
C       -3.522753    0.762436   -0.978973
C       -3.242873    0.134232    0.382342
H       -2.589773    1.038896   -1.483445
H       -4.015680    0.031244   -1.631807
H       -4.173039   -0.075917    0.908130
H       -2.687643    0.780874    1.068797
C       -4.422464    2.003657   -0.841598
H       -5.384687    1.748227   -0.383614
H       -3.952093    2.775675   -0.220901
H       -4.625361    2.441182   -1.824785
C       -3.195427   -1.908439    0.381745
C       -1.971332   -2.567812    0.055311
H       -3.978429   -1.901477   -0.371288
H       -3.556471   -2.029027    1.399242
H       -1.469660   -3.150828    0.826895
H       -1.816624   -2.919011   -0.964773

29
Pd-D-c_104, G=-1027.877483 a.u., freq(imag)=i343.27
C       -2.195599   -0.623081    0.173592
C       -2.103457    0.856705   -0.147798
C       -3.320028    1.613808   -0.203556
C       -4.515985    1.003681    0.034011
C       -4.606937   -0.411961    0.346780
C       -3.503685   -1.198734    0.417109
H       -3.262175    2.671984   -0.435696
H       -5.434041    1.581862   -0.008417
H       -5.590060   -0.837099    0.525760
H       -3.548695   -2.257601    0.647595
O       -1.168631   -1.328915    0.224821
S       -0.611998    1.538336   -0.418032
Pd       0.802947   -0.552283   -0.123798
C        3.083704    1.185047    0.816987
C        2.889801    0.381614   -0.463991
H        2.124120    1.432888    1.286590
H        3.639392    0.586183    1.548697
H        3.845852    0.177639   -0.942688
H        2.296430    0.880461   -1.240447
C        3.858350    2.484245    0.524675
H        4.845275    2.271277    0.099236
H        3.316758    3.125802   -0.179317
H        4.005665    3.050221    1.450001
C        2.969913   -1.657025   -0.261123
C        1.770247   -2.342266    0.106875
H        3.734635   -1.539779    0.501485
H        3.351907   -1.846843   -1.260063
H        1.303110   -3.006610   -0.620315
H        1.619337   -2.619611    1.150881

31
Pd-D-c_105, G=-1066.806404 a.u., freq(imag)=i398.07
C       -4.493761   -0.952699    0.428466
C       -5.050490    0.315624    0.219345
C       -4.352291    1.478197   -0.078654
C       -3.169127   -1.349527    0.390768
C       -2.976435    1.676740   -0.240067
C       -1.958710   -0.634993    0.134356
C       -1.877728    0.805797   -0.161474
H       -5.202761   -1.747443    0.654032
H       -6.131756    0.394993    0.298943
H       -4.955468    2.375089   -0.207600
H       -2.974244   -2.400972    0.587892
H       -2.695602    2.701557   -0.472142
O       -0.893690   -1.346156    0.178028
S       -0.307795    1.487368   -0.434007
Pd       0.999397   -0.559309   -0.157217
C        3.331767    1.177355    0.865163
C        3.093834    0.420593   -0.439036
H        2.377923    1.441913    1.332613
H        3.859554    0.530952    1.579983
H        4.037320    0.250523   -0.958636
H        2.485234    0.979257   -1.158003
C        4.158809    2.453381    0.633499
H        5.137492    2.221355    0.195031
H        3.641947    3.141851   -0.045084
H        4.330907    2.982020    1.578165
C        3.167610   -1.594824   -0.264679
C        1.999785   -2.337644    0.112702
H        3.948746   -1.477370    0.482744
H        3.550612   -1.778491   -1.265324
H        1.572951   -3.033437   -0.608573
H        1.879515   -2.630240    1.155496

35
Pd-D-c_106, G=-1106.460978 a.u., freq(imag)=i356.59
C       -4.497235   -1.122086    0.362094
C       -5.076799    0.032084   -0.237437
C       -4.428261    1.154773   -0.682200
C       -3.181311   -1.422845    0.582363
C       -3.034474    1.441177   -0.640604
C       -1.966355   -0.691277    0.276752
C       -1.966824    0.685607   -0.212686
H       -5.206642   -1.883566    0.677453
H       -6.158630    0.017222   -0.341164
H       -5.044387    1.942678   -1.106918
H       -2.962772   -2.383315    1.042237
H       -2.774376    2.427914   -1.017367
O       -0.888430   -1.317179    0.491180
S       -0.348352    1.497489   -0.321262
C       -0.277801    2.309643    1.332021
H       -0.337354    1.570279    2.132358
H        0.682479    2.829039    1.377406
H       -1.086815    3.038258    1.414471
Pd       1.041969   -0.636930   -0.089606
C        3.587575    0.955941    0.511580
C        3.109831    0.172327   -0.705492
H        2.744535    1.260154    1.143421
H        4.222458    0.318198    1.138950
H        3.949340   -0.111184   -1.338173
H        2.444604    0.732966   -1.373279
C        4.384711    2.201898    0.083605
H        5.263298    1.925584   -0.509837
H        3.773719    2.883404   -0.519576
H        4.734438    2.751786    0.963580
C        3.087343   -1.870992   -0.440656
C        1.925202   -2.468188    0.137778
H        3.966770   -1.765880    0.188050
H        3.301687   -2.119055   -1.476099
H        1.326414   -3.143983   -0.472101
H        1.918136   -2.682485    1.206536

29
Pd-D-c_107, G=-1090.112835 a.u., freq(imag)=i364.43
C       -2.320718   -0.416637    0.129337
C       -1.726089    0.824770   -0.203614
C       -2.660092    1.885811   -0.368194
C       -4.026206    1.697426   -0.209303
C       -4.555081    0.442481    0.122889
C       -3.682780   -0.631559    0.294741
H       -2.252680    2.859310   -0.625819
H       -4.695942    2.543094   -0.346702
H       -5.624012    0.299595    0.245650
H       -4.052277   -1.619965    0.551533
O       -0.442128    1.019186   -0.352309
Cl      -1.207021   -1.821914    0.357027
Pd       0.872401   -0.621475   -0.121428
C        2.634046    1.685954    0.773185
C        2.570940    0.885014   -0.523462
H        1.657841    1.675984    1.266793
H        3.354617    1.231314    1.466680
H        3.489604    0.995249   -1.100082
H        1.762883    1.217369   -1.184768
C        3.044013    3.142696    0.497433
H        4.030318    3.199010    0.020019
H        2.319911    3.635088   -0.161061
H        3.089950    3.713609    1.431725
C        3.211384   -1.014416   -0.364925
C        2.317168   -2.056196    0.073198
H        3.970608   -0.684865    0.340348
H        3.577800   -1.100160   -1.384641
H        2.092220   -2.859326   -0.629224
H        2.365584   -2.370442    1.116560

29
Pd-D-c_108, G=-729.740173 a.u., freq(imag)=i371.75
C       -2.254720   -0.533700    0.165850
C       -1.785559    0.746533   -0.196764
C       -2.812365    1.711620   -0.353493
C       -4.153437    1.389767   -0.156424
C       -4.550183    0.096935    0.204898
C       -3.571376   -0.888900    0.369920
H       -2.511044    2.717173   -0.633211
H       -4.905948    2.163714   -0.287842
H       -5.597354   -0.145363    0.355450
H       -3.818670   -1.908990    0.648550
O       -0.511935    1.019158   -0.369151
F       -1.268993   -1.535090    0.333511
Pd       0.746735   -0.653719   -0.095771
C        2.659831    1.544826    0.735398
C        2.572974    0.687835   -0.525521
H        1.676735    1.613078    1.210603
H        3.341415    1.081869    1.461851
H        3.500783    0.737685   -1.096855
H        1.795903    1.035125   -1.217741
C        3.156871    2.961014    0.400841
H        4.152703    2.938954   -0.059419
H        2.473168    3.462401   -0.293110
H        3.219832    3.571549    1.308546
C        3.076928   -1.200733   -0.290721
C        2.094351   -2.156012    0.167285
H        3.854573   -0.919438    0.416476
H        3.457119   -1.365413   -1.296134
H        1.824709   -2.968063   -0.510057
H        2.102800   -2.435738    1.222346

33
Pd-D-c_109, G=-745.001736 a.u., freq(imag)=i352.93
C       -3.404551   -1.191644    0.408322
C       -2.099920   -0.706592    0.179736
C       -1.983229    0.681490   -0.095894
C       -3.085938    1.526844   -0.142226
C       -4.366781    1.009704    0.089150
C       -4.514678   -0.349803    0.363560
H       -3.509976   -2.251631    0.620783
H       -2.967667    2.583901   -0.355929
H       -5.228253    1.669666    0.052281
H       -5.504036   -0.762986    0.544714
O       -1.060296   -1.523629    0.227413
O       -0.664234    1.118704   -0.313884
C       -0.457321    2.488037   -0.623935
H        0.617391    2.619149   -0.763196
H       -0.981116    2.763652   -1.547138
H       -0.797992    3.131045    0.196527
Pd       0.755479   -0.672756   -0.141301
C        2.920554    1.201444    0.870299
C        2.708803    0.453297   -0.443300
H        1.959752    1.416614    1.351910
H        3.475094    0.563645    1.571402
H        3.657023    0.329931   -0.967519
H        2.067478    0.985868   -1.159903
C        3.698197    2.513577    0.665608
H        4.685407    2.325946    0.226307
H        3.162396    3.197572   -0.003743
H        3.847636    3.030278    1.620433
C        2.902123   -1.611739   -0.306508
C        1.777570   -2.414993    0.073647
H        3.678351   -1.441382    0.435164
H        3.277838   -1.736685   -1.318397
H        1.356557   -3.106349   -0.654491
H        1.679340   -2.729789    1.111657

37
Pd-D-c_110, G=-1051.054555 a.u., freq(imag)=i419.11
C        4.547666   -0.861136   -0.464877
C        3.359288   -1.572400   -0.441482
C        2.117183   -0.918679   -0.210660
C        2.151846    0.491603   -0.006922
C        3.371201    1.190563   -0.035594
C        4.571694    0.530097   -0.262278
H        5.479859   -1.392993   -0.643898
H        3.342202   -2.646997   -0.598356
H        3.375960    2.268207    0.122793
H        5.509731    1.076967   -0.282514
O        1.014388   -1.636184   -0.197092
C        0.678463    2.197812    1.872692
H        1.503832    2.918067    1.849216
H       -0.253584    2.738019    2.074134
H        0.852358    1.488819    2.687121
C        0.395489    2.639335   -0.954944
H        1.233859    3.340438   -0.876529
H        0.384931    2.216262   -1.963585
H       -0.538811    3.189578   -0.796985
P        0.540766    1.262393    0.278177
Pd      -0.814774   -0.728093    0.150204
C       -3.300407    0.797890   -0.942500
C       -2.984837    0.165892    0.410017
H       -2.376111    1.078933   -1.459287
H       -3.796438    0.062204   -1.590320
H       -3.904261   -0.029169    0.962807
H       -2.408915    0.825101    1.066438
C       -4.206345    2.033203   -0.803317
H       -5.159107    1.775523   -0.324683
H       -3.729440    2.810783   -0.194019
H       -4.430742    2.468160   -1.784325
C       -2.944137   -1.881565    0.379639
C       -1.746562   -2.577951    0.028709
H       -3.744853   -1.849126   -0.355353
H       -3.295103   -2.002950    1.401278
H       -1.243613   -3.176642    0.785653
H       -1.611988   -2.921328   -0.995785

31
Pd-D-c_111, G=-1066.817527 a.u., freq(imag)=i348.28
C       -4.570447   -0.397036    0.285125
C       -4.821963    0.937041    0.004121
C       -3.863922    1.918392   -0.294181
C       -3.348910   -1.082610    0.341259
C       -2.489669    1.809267   -0.379591
C       -2.027414   -0.666510    0.139693
C       -1.598410    0.701973   -0.202358
H       -5.443338   -1.012628    0.494393
H       -5.860908    1.256788    0.015402
H       -4.257219    2.915009   -0.487481
H       -3.439383   -2.138830    0.586799
H       -1.945934    2.717669   -0.627902
O       -0.358613    0.953494   -0.358502
S       -0.793063   -1.884671    0.314624
Pd       1.112296   -0.598697   -0.139267
C        2.783100    1.768129    0.795842
C        2.733677    0.984241   -0.510392
H        1.805563    1.743974    1.288713
H        3.497018    1.301295    1.488455
H        3.672823    1.074496   -1.056565
H        1.950659    1.339885   -1.189827
C        3.195066    3.232071    0.560101
H        4.186603    3.298085    0.095248
H        2.481513    3.740972   -0.098237
H        3.230602    3.783878    1.506801
C        3.413735   -0.992152   -0.344892
C        2.543076   -2.057687    0.064798
H        4.135060   -0.620965    0.378262
H        3.790631   -1.030350   -1.363142
H        2.326997   -2.849059   -0.651288
H        2.574097   -2.384111    1.103552

33
Pd-D-c_112, G=-1067.997465 a.u., freq(imag)=i391.05
C       -2.132712    0.652051   -0.249463
C       -2.144352   -0.684644    0.236611
C       -3.424826   -1.266827    0.443556
C       -4.589824   -0.565931    0.172559
C       -4.552774    0.748043   -0.321830
C       -3.316292    1.346757   -0.534426
H       -3.454793   -2.285433    0.819471
H       -5.549588   -1.049723    0.340703
H       -5.470119    1.284854   -0.543581
H       -3.255456    2.359210   -0.927141
O       -1.066489   -1.385576    0.503967
S       -0.548829    1.447540   -0.501302
C       -0.373854    2.423307    1.051201
H        0.599323    2.921705    1.023756
H       -1.165484    3.175204    1.090999
H       -0.435436    1.766228    1.920582
Pd       0.766287   -0.654059   -0.088641
C        3.349766    0.953875    0.555786
C        2.858743    0.175430   -0.660225
H        2.505778    1.265290    1.181813
H        3.970812    0.304721    1.187873
H        3.696280   -0.119882   -1.292687
H        2.213175    0.766962   -1.318486
C        4.168558    2.191431    0.149581
H        5.044538    1.909228   -0.446896
H        3.568879    2.886527   -0.450197
H        4.525003    2.732131    1.034052
C        2.809324   -1.868734   -0.338566
C        1.654796   -2.472106    0.251322
H        3.689031   -1.736639    0.285862
H        3.035686   -2.142513   -1.365472
H        1.068458   -3.175657   -0.336848
H        1.638583   -2.647431    1.326137

33
Pd-D-c_113, G=-1129.766181 a.u., freq(imag)=i329.03
C        4.328855    1.286871    0.551386
C        3.009048    1.720390    0.404610
C        2.016357    0.823054    0.001856
C        2.387840   -0.505264   -0.242330
C        3.695781   -0.948472   -0.095138
C        4.676903   -0.039613    0.305011
H        5.084610    1.999536    0.865623
H        2.762076    2.754957    0.609979
H        3.941716   -1.985878   -0.295470
H        5.702218   -0.373884    0.421922
O        0.688496    1.171178   -0.159366
C        0.377085    2.575314   -0.230051
H       -0.666302    2.636379   -0.537035
H        0.506417    3.052952    0.746031
H        1.007963    3.062182   -0.978721
Cl       1.165238   -1.676185   -0.791498
Pd      -0.919431   -0.627001    0.069938
C       -3.261244    1.170525   -0.622625
C       -2.732273    0.597843    0.685566
H       -2.473335    1.220224   -1.384168
H       -4.039213    0.513688   -1.029225
H       -3.498479    0.588189    1.459092
H       -1.892464    1.149686    1.132999
C       -3.855041    2.575184   -0.398576
H       -4.684815    2.545351    0.315861
H       -3.106892    3.277826   -0.013857
H       -4.237811    2.975450   -1.342632
C       -3.024848   -1.447056    0.873375
C       -2.058045   -2.310999    0.273957
H       -3.966980   -1.308993    0.351455
H       -3.100727   -1.464071    1.956668
H       -1.475424   -2.966920    0.921032
H       -2.248262   -2.695576   -0.728527

33
Pd-D-c_114, G=-769.400401 a.u., freq(imag)=i332.84
C       -4.475921    0.977723    0.019501
C       -3.196039    1.506491   -0.179189
C       -2.079405    0.672616   -0.092233
C       -2.298653   -0.676189    0.193657
C       -3.550489   -1.220502    0.393298
C       -4.659647   -0.374103    0.304117
H       -5.332969    1.639444   -0.051665
H       -3.082628    2.560878   -0.399597
H       -3.646211   -2.278685    0.612243
H       -5.655525   -0.775760    0.456536
O       -0.768330    1.080447   -0.267205
F       -1.195528   -1.516448    0.281617
C       -0.544388    2.469817   -0.564247
H        0.534695    2.589022   -0.657133
H       -1.028399    2.741820   -1.506892
H       -0.913761    3.098211    0.251455
Pd       0.861664   -0.658018   -0.128564
C        2.999347    1.211704    0.868554
C        2.817639    0.464995   -0.448156
H        2.041670    1.354762    1.382968
H        3.629177    0.621989    1.544908
H        3.757330    0.392624   -0.994217
H        2.127102    0.933510   -1.166009
C        3.663056    2.580641    0.623924
H        4.648703    2.467300    0.159493
H        3.054792    3.217295   -0.028878
H        3.797277    3.106792    1.574177
C        3.102296   -1.547255   -0.349544
C        1.979602   -2.340327    0.048370
H        3.887576   -1.387837    0.384287
H        3.454808   -1.676790   -1.368901
H        1.553645   -3.036403   -0.676123
H        1.898183   -2.648558    1.092068

41
Pd-D-c_115, G=-1090.731938 a.u., freq(imag)=i253.02
C       -2.566252    2.317157   -0.078047
C       -1.719893    1.213014   -0.201110
C       -2.172831   -0.077077    0.137147
C       -3.489604   -0.227849    0.596049
C       -4.340979    0.868597    0.719786
C       -3.872129    2.137194    0.382838
H       -2.224707    3.314384   -0.326300
H       -3.857945   -1.214882    0.859809
H       -5.356420    0.732866    1.077272
H       -4.520823    3.002538    0.478862
C       -1.624870   -2.422080   -1.531072
H       -1.025038   -3.328569   -1.661258
H       -2.678187   -2.702120   -1.426222
H       -1.508813   -1.797650   -2.421142
C       -0.058385    2.546675   -1.338276
H        0.911901    2.369816   -1.800781
H       -0.795156    2.770823   -2.114837
H        0.018252    3.381443   -0.635021
C       -1.405921   -2.630343    1.358558
H       -2.444939   -2.973432    1.345853
H       -0.755083   -3.507598    1.288461
H       -1.207120   -2.122178    2.306126
O       -0.411610    1.330950   -0.656236
P       -1.038442   -1.497865   -0.046125
Pd       1.100310   -0.542230   -0.166080
C        2.768385    1.621659    0.998343
C        2.932048    0.765703   -0.248054
H        1.709714    1.787466    1.233065
H        3.201628    1.101723    1.861808
H        3.980943    0.618004   -0.494251
H        2.455781    1.158327   -1.156677
C        3.471376    2.984856    0.829623
H        4.543323    2.856871    0.644493
H        3.051334    3.554492   -0.007013
H        3.354982    3.584840    1.738148
C        3.255965   -1.414607    0.088818
C        2.148553   -2.286978    0.268034
H        3.819262   -1.103014    0.962239
H        3.823422   -1.490770   -0.832802
H        1.926826   -3.013321   -0.511571
H        1.879353   -2.592636    1.277369

35
Pd-D-c_116, G=-1106.449137 a.u., freq(imag)=i299.35
C       -4.666595   -0.761721    0.279291
C       -5.091006    0.520008   -0.119954
C       -4.276909    1.591628   -0.417971
C       -3.384147   -1.255197    0.418903
C       -2.869789    1.678717   -0.373851
C       -2.096624   -0.669462    0.234206
C       -1.898875    0.735030   -0.067505
H       -5.457377   -1.477130    0.491095
H       -6.163152    0.677036   -0.197446
H       -4.774995    2.510391   -0.716197
H       -3.330262   -2.299583    0.715233
H       -2.498493    2.662454   -0.633676
O       -0.585507    1.116211   -0.049371
C       -0.241814    2.515722   -0.099543
H       -0.432589    2.929050   -1.094385
H       -0.793899    3.070411    0.663979
H        0.823002    2.562668    0.118769
S       -0.790773   -1.762805    0.443681
Pd       1.194040   -0.616131   -0.129569
C        3.318604    1.317004    0.797825
C        2.970446    0.702441   -0.551063
H        2.438675    1.368886    1.452320
H        4.043255    0.678645    1.317469
H        3.837979    0.664767   -1.207351
H        2.199473    1.240276   -1.124496
C        3.921735    2.726050    0.631779
H        4.835504    2.695774    0.028499
H        3.222894    3.414396    0.141354
H        4.176742    3.147256    1.609623
C        3.343012   -1.422376   -0.646034
C        2.347340   -2.327534   -0.177809
H        4.187895   -1.211188    0.001575
H        3.562369   -1.417733   -1.709200
H        1.867679   -2.994741   -0.891567
H        2.413587   -2.706262    0.841006

33
Pd-D-c_117, G=-1067.994086 a.u., freq(imag)=i332.08
C       -4.352834    1.328780   -0.250320
C       -3.013092    1.721898   -0.308384
C       -2.000777    0.788177   -0.081411
C       -2.295223   -0.559373    0.206619
C       -3.651866   -0.923515    0.254254
C       -4.669978    0.001989    0.033987
H       -5.133529    2.061615   -0.432260
H       -2.775866    2.753952   -0.538878
H       -3.895351   -1.959141    0.473683
H       -5.707548   -0.317438    0.080675
O       -0.647129    1.142441   -0.133969
C       -0.338394    2.533853   -0.133506
H        0.741277    2.615188   -0.012173
H       -0.632527    3.004881   -1.078730
H       -0.837766    3.037679    0.701271
S       -1.062599   -1.787328    0.543060
Pd       0.875536   -0.636620   -0.111979
C        3.126826    1.265152    0.748039
C        2.706041    0.647656   -0.580796
H        2.259265    1.397474    1.406028
H        3.800112    0.577156    1.276697
H        3.554709    0.576616   -1.261766
H        1.950771    1.230144   -1.124754
C        3.843635    2.615248    0.562958
H        4.744299    2.503475   -0.052529
H        3.196717    3.351023    0.069517
H        4.146385    3.032305    1.530380
C        2.978968   -1.476468   -0.634305
C        1.983024   -2.368565   -0.127375
H        3.851503   -1.283027   -0.017100
H        3.180631   -1.504536   -1.701182
H        1.488392   -3.048671   -0.817001
H        2.074492   -2.735446    0.893362

37
Pd-D-c_118, G=-1107.662095 a.u., freq(imag)=i309.65
C       -4.160630    1.524992   -0.701718
C       -2.856222    1.920668   -0.389306
C       -1.908490    0.959406   -0.036330
C       -2.278453   -0.398078    0.010558
C       -3.582930   -0.779513   -0.314111
C       -4.529723    0.182053   -0.669106
H       -4.886569    2.283145   -0.978965
H       -2.595278    2.970978   -0.433927
H       -3.850001   -1.831637   -0.287058
H       -5.541499   -0.118615   -0.919758
O       -0.594133    1.266279    0.273385
C       -0.255083    2.651730    0.455859
H        0.771259    2.664024    0.820820
H       -0.320628    3.199514   -0.489547
H       -0.914231    3.105624    1.201462
S       -1.096938   -1.670651    0.464268
C       -1.104408   -1.556393    2.302996
H       -0.371908   -2.278833    2.670832
H       -0.838791   -0.549998    2.628274
H       -2.099850   -1.827371    2.660944
Pd       0.934077   -0.575291   -0.211239
C        3.292544    1.113631    0.635119
C        2.716767    0.723290   -0.718867
H        2.520961    1.097547    1.415694
H        4.051346    0.383309    0.940962
H        3.471691    0.763853   -1.501637
H        1.893531    1.359453   -1.074478
C        3.937732    2.512576    0.577578
H        4.751669    2.542040   -0.154825
H        3.211011    3.284902    0.300239
H        4.354024    2.777394    1.554817
C        2.951011   -1.349518   -1.172401
C        1.987094   -2.279457   -0.680999
H        3.899636   -1.275997   -0.650215
H        3.003655   -1.201507   -2.246681
H        1.374105   -2.824613   -1.397089
H        2.197142   -2.811944    0.246103

37
Pd-D-c_119, G=-1435.820263 a.u., freq(imag)=i382.29
C        4.604222    0.958271   -0.089857
C        3.309153    1.440641    0.085375
C        2.191650    0.587546    0.029395
C        2.451361   -0.765251   -0.211373
C        3.732308   -1.278215   -0.390975
C        4.815238   -0.400998   -0.328015
H        5.446192    1.641346   -0.040332
H        3.162262    2.501067    0.269925
H        3.882273   -2.336476   -0.575283
H        5.820808   -0.785940   -0.465580
P        0.482718    1.236012    0.259503
C        0.346782    2.582907   -0.998183
H       -0.619698    3.084640   -0.884226
H        1.141291    3.327311   -0.885459
H        0.399305    2.155617   -2.003591
C        0.560803    2.154022    1.860876
H       -0.406421    2.632899    2.047599
H        0.762216    1.453982    2.676588
H        1.334796    2.927878    1.854014
Cl       1.118383   -1.961246   -0.310048
Pd      -1.010528   -0.714273    0.139602
C       -3.351087    1.000705   -0.944141
C       -3.090851    0.386916    0.425288
H       -2.415308    1.149757   -1.494098
H       -3.957394    0.317494   -1.551226
H       -4.012781    0.287436    0.995960
H       -2.430290    0.972690    1.068998
C       -4.090918    2.344228   -0.805858
H       -5.054499    2.217958   -0.299824
H       -3.504629    3.071854   -0.232211
H       -4.285256    2.774020   -1.793918
C       -3.262227   -1.648337    0.469008
C       -2.147450   -2.452198    0.083303
H       -4.079149   -1.560234   -0.241288
H       -3.574756   -1.718129    1.507013
H       -1.692261   -3.096615    0.835482
H       -2.099616   -2.822411   -0.941048

39
Pd-D-c_120, G=-1412.495240 a.u., freq(imag)=i381.51
C        4.698429   -1.034893   -0.446617
C        3.409892   -1.510737   -0.414544
C        2.150344   -0.851706   -0.186518
C        5.178415    0.286965   -0.258879
C        2.008031    0.566122    0.052883
C        4.429427    1.409083   -0.005024
C        3.017989    1.507318    0.124911
H        5.461906   -1.783733   -0.642983
H        3.311951   -2.579324   -0.589367
H        6.255448    0.417632   -0.326143
H        4.970425    2.344708    0.110345
C        0.129580    2.579575   -0.930447
H        0.206685    2.178458   -1.945116
H       -0.855581    3.044889   -0.821517
H        0.892701    3.351634   -0.788550
H        2.689249    2.525951    0.319716
C        0.342531    2.080972    1.920536
H       -0.637317    2.527394    2.121589
H        0.557357    1.361885    2.716125
H        1.093659    2.877284    1.938937
S        0.813872   -1.931073   -0.229273
P        0.259992    1.201233    0.295866
Pd      -1.175125   -0.712033    0.151431
C       -3.495575    1.008396   -1.006729
C       -3.246489    0.426477    0.379422
H       -2.552119    1.171354   -1.540778
H       -4.063891    0.292560   -1.613856
H       -4.180949    0.294695    0.921823
H       -2.638433    1.063718    1.026661
C       -4.279334    2.331153   -0.927289
H       -5.249877    2.188415   -0.439013
H       -3.730860    3.092288   -0.358819
H       -4.464370    2.730148   -1.930395
C       -3.389594   -1.668056    0.437108
C       -2.279253   -2.494652    0.092652
H       -4.183365   -1.561853   -0.295677
H       -3.728487   -1.703218    1.468171
H       -1.851018   -3.130698    0.865248
H       -2.215550   -2.888122   -0.920657

37
Pd-D-c_121, G=-1374.048766 a.u., freq(imag)=i408.93
C        4.572453    0.982893   -0.177373
C        3.284549    1.461029    0.040800
C        2.177650    0.596766    0.018220
C        2.356375   -0.783061   -0.227556
C        3.669225   -1.251934   -0.447218
C        4.754309   -0.384398   -0.422478
H        5.421656    1.659776   -0.157482
H        3.137014    2.522186    0.232399
H        3.822967   -2.310268   -0.637772
H        5.753979   -0.775648   -0.595508
P        0.476211    1.188144    0.300425
C        0.258415    2.598506   -0.881748
H       -0.722089    3.061962   -0.728398
H        1.032507    3.362601   -0.751940
H        0.306075    2.217633   -1.906005
C        0.535679    2.061757    1.933437
H       -0.441114    2.508002    2.151080
H        0.765592    1.334238    2.716994
H        1.294467    2.851733    1.947280
S        1.030421   -1.961535   -0.275377
Pd      -0.935153   -0.719184    0.149095
C       -3.325475    0.999602   -0.966994
C       -3.026087    0.413509    0.408280
H       -2.395350    1.188716   -1.514574
H       -3.883524    0.269552   -1.569241
H       -3.944984    0.284257    0.980945
H       -2.403943    1.068901    1.023537
C       -4.143333    2.299986   -0.879460
H       -5.100433    2.133143   -0.370269
H       -3.603541    3.075010   -0.321027
H       -4.359481    2.697366   -1.878334
C       -3.132492   -1.676816    0.432838
C       -2.033460   -2.511599    0.063832
H       -3.943745   -1.566170   -0.281584
H       -3.460393   -1.728389    1.467498
H       -1.594851   -3.157171    0.821162
H       -1.980542   -2.890015   -0.954933

41
Pd-D-c_122, G=-1413.713181 a.u., freq(imag)=i382.40
C        4.418289    1.397273   -0.255887
C        3.115418    1.771453    0.068215
C        2.060472    0.845851    0.014701
C        2.353168   -0.472909   -0.373105
C        3.655947   -0.847800   -0.722253
C        4.688381    0.086498   -0.654830
H        5.218755    2.129038   -0.206989
H        2.920230    2.798206    0.365156
H        3.861629   -1.861699   -1.052939
H        5.698317   -0.207411   -0.923605
P        0.330598    1.336193    0.404349
C        0.037017    2.831359   -0.640528
H       -0.961000    3.228588   -0.429462
H        0.772657    3.617174   -0.441636
H        0.085259    2.558330   -1.698426
C        0.412921    2.032479    2.114617
H       -0.573036    2.417212    2.396460
H        0.689834    1.245845    2.822017
H        1.138724    2.848921    2.186558
S        1.072787   -1.750183   -0.487908
C        1.499612   -2.792729    0.968510
H        1.433912   -2.217082    1.892619
H        0.788226   -3.621141    0.986212
H        2.508776   -3.186800    0.832763
Pd      -1.002925   -0.666425    0.060568
C       -3.374104    1.085018   -0.948055
C       -3.116781    0.379252    0.376959
H       -2.433303    1.323063   -1.456956
H       -3.924066    0.419375   -1.624893
H       -4.047881    0.170800    0.900596
H       -2.522797    0.959692    1.086310
C       -4.190552    2.373967   -0.740724
H       -5.159609    2.160015   -0.276177
H       -3.663222    3.087752   -0.096350
H       -4.380201    2.865362   -1.700816
C       -3.204281   -1.701235    0.219223
C       -2.066251   -2.456107   -0.194236
H       -3.992908   -1.544789   -0.509969
H       -3.554238   -1.858604    1.235094
H       -1.646213   -3.167432    0.515477
H       -1.982406   -2.743051   -1.241501

31
Pd-D-c_123, G=-1451.549138 a.u., freq(imag)=i298.91
C       -4.688655   -0.804964    0.351166
C       -5.184428    0.499235    0.113812
C       -4.444070    1.624185   -0.163355
C       -3.392025   -1.266896    0.360015
C       -3.038038    1.738410   -0.273242
C       -2.125487   -0.621135    0.140639
C       -2.044142    0.788574   -0.144768
H       -5.443084   -1.560244    0.556526
H       -6.263747    0.617732    0.157640
H       -4.990155    2.550422   -0.318622
H       -3.288733   -2.328017    0.570835
H       -2.686651    2.741813   -0.496471
S       -0.789152   -1.683884    0.259810
Cl      -0.430111    1.484745   -0.379282
Pd       1.266534   -0.557991   -0.149686
C        3.258258    1.459000    0.860356
C        3.126357    0.710237   -0.457144
H        2.289277    1.562831    1.363247
H        3.903059    0.894148    1.544472
H        4.088695    0.600849   -0.952267
H        2.466507    1.180506   -1.199585
C        3.863909    2.858465    0.629915
H        4.856510    2.790895    0.171563
H        3.230267    3.468484   -0.023666
H        3.967939    3.384578    1.584407
C        3.468598   -1.418271   -0.325735
C        2.395628   -2.281632    0.035905
H        4.207994   -1.175787    0.430875
H        3.846799   -1.484092   -1.341029
H        2.011280   -2.977709   -0.707734
H        2.306385   -2.608584    1.070803

35
Pd-D-c_124, G=-1429.432857 a.u., freq(imag)=i341.74
C       -4.699712   -0.766789    0.131124
C       -5.091001    0.426695   -0.529856
C       -4.279722    1.470186   -0.901387
C       -3.442879   -1.211560    0.465386
C       -2.881819    1.606910   -0.690353
C       -2.139836   -0.635682    0.261713
C       -1.947299    0.730076   -0.172100
H       -5.510770   -1.444496    0.386157
H       -6.151423    0.525070   -0.747226
H       -4.756461    2.317097   -1.387487
H       -3.410421   -2.191054    0.936130
H       -2.480527    2.568915   -0.999691
S       -0.846829   -1.699753    0.612988
S       -0.274322    1.439442   -0.076444
C       -0.272769    1.978272    1.685969
H       -0.426259    1.125965    2.349824
H        0.709311    2.419126    1.870955
H       -1.044746    2.736306    1.832357
Pd       1.151053   -0.628635   -0.106078
C        3.590636    1.186520    0.430580
C        3.072616    0.478829   -0.813707
H        2.778818    1.388532    1.139913
H        4.299415    0.538660    0.961182
H        3.878058    0.286679   -1.519527
H        2.324343    1.044529   -1.378205
C        4.291423    2.508402    0.063400
H        5.140406    2.332634   -0.606400
H        3.606123    3.201177   -0.438363
H        4.671443    3.002243    0.964056
C        3.238544   -1.641107   -0.712433
C        2.206975   -2.416938   -0.108299
H        4.145677   -1.467709   -0.142336
H        3.385413   -1.756555   -1.781783
H        1.638898   -3.102126   -0.734935
H        2.321743   -2.725681    0.930035

29
Pd-D-c_125, G=-1413.094509 a.u., freq(imag)=i398.49
C       -3.766683   -0.843938    0.334447
C       -2.450838   -0.429740    0.146720
C       -2.065255    0.886280   -0.146021
C       -3.136481    1.806926   -0.246712
C       -4.459927    1.425668   -0.065896
C       -4.787816    0.096883    0.226613
H       -3.984089   -1.883448    0.559063
H       -2.893354    2.840644   -0.473216
H       -5.245432    2.171514   -0.154148
H       -5.820668   -0.206129    0.368002
S       -0.413733    1.450463   -0.377566
Cl      -1.197164   -1.710416    0.304896
Pd       0.921995   -0.577139   -0.135061
C        3.122968    1.383271    0.814457
C        2.913257    0.623971   -0.491739
H        2.165037    1.550841    1.315553
H        3.739857    0.786424    1.500315
H        3.843935    0.555276   -1.055332
H        2.210469    1.110549   -1.174120
C        3.811423    2.735848    0.562790
H        4.789245    2.604986    0.082461
H        3.200026    3.375121   -0.083887
H        3.969451    3.269221    1.507001
C        3.200014   -1.367855   -0.347479
C        2.142813   -2.240353    0.077708
H        3.998842   -1.176342    0.364652
H        3.550891   -1.507828   -1.366552
H        1.779645   -2.984362   -0.631016
H        2.115038   -2.550152    1.122502

33
Pd-D-c_126, G=-1390.985234 a.u., freq(imag)=i389.31
C        2.315976   -0.194264   -0.291958
C        1.927562    1.061781    0.220760
C        2.937414    2.046854    0.303812
C        4.238322    1.793396   -0.114333
C        4.593816    0.544717   -0.639636
C        3.622114   -0.447415   -0.730130
H        2.673054    3.023562    0.698167
H        4.983931    2.581181   -0.039672
H        5.606935    0.352237   -0.979644
H        3.868596   -1.422230   -1.143891
S        1.128082   -1.544128   -0.398783
S        0.287601    1.448175    0.736379
C        1.488815   -2.425559    1.177496
H        1.370089   -1.742220    2.019468
H        0.782610   -3.255196    1.261311
H        2.510229   -2.811336    1.135922
Pd      -0.958048   -0.529765    0.051427
C       -3.100899    1.577472   -0.732929
C       -2.988466    0.613329    0.442639
H       -2.105542    1.844755   -1.100213
H       -3.627772    1.092090   -1.566532
H       -3.967131    0.417598    0.880646
H       -2.378133    0.999475    1.263573
C       -3.857635    2.857385   -0.337206
H       -4.871050    2.630894    0.017594
H       -3.332505    3.393496    0.461369
H       -3.945169    3.535745   -1.193886
C       -3.203711   -1.370395   -0.087352
C       -2.104271   -2.172308   -0.538723
H       -3.920703   -1.039937   -0.834081
H       -3.657591   -1.663224    0.855450
H       -1.813825   -3.026332    0.072756
H       -1.970973   -2.316085   -1.610137

33
Pd-D-c_127, G=-1452.757629 a.u., freq(imag)=i348.58
C        3.549219   -1.016927   -0.798468
C        2.340572   -0.605806   -0.247663
C        2.077022    0.735203    0.059358
C        3.075029    1.679813   -0.218767
C        4.295167    1.286895   -0.769146
C        4.531308   -0.057499   -1.056103
H        3.720433   -2.063719   -1.025361
H        2.882937    2.726313   -0.003167
H        5.055388    2.032634   -0.977905
H        5.476676   -0.369250   -1.488764
S        0.526356    1.310329    0.760920
C        0.841572    1.101582    2.563788
H        1.675760    1.742543    2.855534
H       -0.065259    1.427147    3.079657
H        1.053569    0.058931    2.805586
Cl       1.126634   -1.875386    0.062703
Pd      -1.052428   -0.611843    0.152946
C       -2.819084    1.453854   -1.223651
C       -2.986541    0.686481    0.080208
H       -1.763904    1.530316   -1.508459
H       -3.324947    0.921094   -2.037911
H       -4.029552    0.650085    0.389700
H       -2.454335    1.112943    0.937170
C       -3.416028    2.868149   -1.090846
H       -4.483363    2.829283   -0.846424
H       -2.908781    3.446412   -0.310691
H       -3.306957    3.410929   -2.035230
C       -3.359989   -1.322370   -0.145310
C       -2.255409   -2.211717   -0.317458
H       -3.948330   -1.081653   -1.025936
H       -3.936341   -1.431394    0.768848
H       -2.063560   -2.952697    0.459264
H       -1.979254   -2.514793   -1.327772

35
Pd-D-c_128, G=-721.687435 a.u., freq(imag)=i372.03
C       -3.397266    1.174161    0.155173
C       -2.443876   -1.128435    0.322519
C       -2.818315    2.371989   -0.079730
C       -1.128718    0.843386   -0.104420
H       -3.247950    3.359634   -0.150681
N       -1.444768    2.145975   -0.231502
N       -2.354250    0.245997    0.137529
C       -0.500104    3.226140   -0.518540
H       -0.650994    3.595026   -1.536975
H       -0.653884    4.043010    0.190801
H        0.513473    2.847527   -0.412503
H       -3.439006   -1.525816    0.522976
H       -4.426300    0.900853    0.331465
N       -1.388471   -1.840949    0.251068
C       -1.485150   -3.284716    0.450424
H       -1.124112   -3.795126   -0.446599
H       -0.846172   -3.573159    1.289511
H       -2.514132   -3.601652    0.655208
Pd       0.402154   -0.710866   -0.155599
C        2.520162    1.236123    0.897902
C        2.307728    0.600819   -0.474010
H        1.559293    1.439203    1.385165
H        3.046086    0.533405    1.556373
H        3.240769    0.586303   -1.034686
H        1.610068    1.133183   -1.125907
C        3.345167    2.532564    0.800469
H        4.337118    2.338800    0.376894
H        2.856554    3.282081    0.166086
H        3.484762    2.975141    1.792347
C        2.697026   -1.428400   -0.560598
C        1.667751   -2.347741   -0.201488
H        3.501028   -1.264704    0.150805
H        3.010990   -1.422341   -1.600284
H        1.282133   -3.006986   -0.978697
H        1.687189   -2.777067    0.800377

31
Pd-D-c_129, G=-702.275313 a.u., freq(imag)=i379.40
C       -3.646697    0.182669    0.188380
C       -2.184666   -1.836324    0.411138
C       -3.349906    1.469026   -0.083791
C       -1.349755    0.369294   -0.085633
H       -3.989756    2.333459   -0.178957
N       -1.955794    1.554204   -0.243576
N       -2.416447   -0.490978    0.186444
C       -1.275773    2.812549   -0.556847
H       -1.585193    3.165777   -1.544176
H       -1.528579    3.563449    0.195978
H       -0.201546    2.640691   -0.548929
O       -1.055766   -2.307997    0.373697
H       -3.068122   -2.448838    0.622653
H       -4.587571   -0.310535    0.379896
Pd       0.511089   -0.784148   -0.096400
C        2.271634    1.544882    0.828246
C        2.182007    0.802773   -0.502442
H        1.302097    1.547956    1.339681
H        2.965305    1.024112    1.499588
H        3.089769    0.949119   -1.086110
H        1.380506    1.141017   -1.166559
C        2.763347    2.990039    0.627910
H        3.761530    3.010161    0.176354
H        2.093314    3.562998   -0.024532
H        2.819836    3.511411    1.589049
C        2.919523   -1.087164   -0.482820
C        2.051816   -2.138549   -0.058025
H        3.692859   -0.764100    0.208682
H        3.231443   -1.104374   -1.523411
H        1.761082   -2.897849   -0.784709
H        2.115549   -2.487415    0.973542

31
Pd-D-c_130, G=-1025.244032 a.u., freq(imag)=i368.91
C       -3.492945    0.975989    0.117342
C       -2.559894   -1.294908    0.388097
C       -2.919918    2.164162   -0.150574
C       -1.200268    0.660439   -0.088733
H       -3.354751    3.145327   -0.266819
N       -1.536021    1.947550   -0.265730
N       -2.439483    0.048098    0.154842
C       -0.603534    3.033116   -0.583848
H       -0.455398    3.098477   -1.665385
H       -1.020814    3.973235   -0.219235
H        0.346081    2.851629   -0.085921
H       -3.573220   -1.642242    0.580474
H       -4.521729    0.697404    0.285836
S       -1.288850   -2.335631    0.381343
Pd       0.456663   -0.748336   -0.128224
C        2.454109    1.349658    0.894035
C        2.245777    0.734737   -0.486268
H        1.496117    1.479752    1.412532
H        3.039121    0.667297    1.523053
H        3.161510    0.778672   -1.072450
H        1.494270    1.228030   -1.105901
C        3.196422    2.696912    0.809263
H        4.187786    2.572619    0.359528
H        2.650113    3.430153    0.203594
H        3.332420    3.123554    1.808545
C        2.785215   -1.290599   -0.604197
C        1.858686   -2.293638   -0.203003
H        3.594842   -1.048937    0.077212
H        3.049878   -1.251314   -1.656562
H        1.492797   -2.986861   -0.959509
H        1.942702   -2.707981    0.801348

34
Pd-D-c_131, G=-704.482633 a.u., freq(imag)=i340.83
C       -2.188436    0.966350    0.035476
C       -3.543624    1.243306    0.212179
C       -4.431951    0.187324    0.424509
C       -3.931239   -1.110927    0.452407
C       -2.561078   -1.312385    0.266621
N       -1.705555   -0.303217    0.061878
H       -5.491031    0.378481    0.564781
H       -3.891846    2.270954    0.183178
H       -4.580322   -1.964697    0.614196
H       -2.138768   -2.310515    0.281993
C       -1.211806    2.038377   -0.191696
H       -1.587105    3.065111   -0.233393
N        0.030680    1.769303   -0.338282
C        0.971857    2.854564   -0.580692
H        1.753077    2.830977    0.185425
H        1.450597    2.701838   -1.554086
H        0.486799    3.837465   -0.571873
Pd       0.414227   -0.442088   -0.219004
C        3.120885    0.171867    1.019923
C        2.700114   -0.283084   -0.373621
H        2.320013    0.739205    1.508997
H        3.305188   -0.702914    1.655856
H        3.522745   -0.782890   -0.882215
H        2.410573    0.528145   -1.050545
C        4.400113    1.027575    0.961856
H        5.233605    0.465284    0.526318
H        4.256134    1.931279    0.358230
H        4.695759    1.340032    1.968715
C        1.987844   -2.241918   -0.453001
C        0.612460   -2.482349   -0.154496
H        2.722667   -2.484972    0.308363
H        2.314771   -2.427478   -1.471762
H       -0.018647   -2.877440   -0.950970
H        0.354630   -2.816598    0.851002

32
Pd-D-c_132, G=-665.971852 a.u., freq(imag)=i373.66
C       -2.274368    0.784469    0.064576
C       -3.079463    1.943237    0.027440
C       -2.217595    3.003049   -0.265038
C       -0.926535    2.444281   -0.392954
N       -0.956438    1.116550   -0.195409
H       -4.148968    1.989578    0.193202
H       -2.475520    4.048931   -0.373847
H        0.001974    2.959299   -0.615765
C       -2.560994   -0.577750    0.301829
H       -3.587549   -0.890763    0.514069
N       -1.610147   -1.475866    0.271424
C       -1.912450   -2.872402    0.515834
H       -2.982137   -3.021963    0.718391
H       -1.636216   -3.482372   -0.353063
H       -1.341614   -3.243467    1.375790
Pd       0.276405   -0.652380   -0.152695
C        2.483470    1.225994    0.825341
C        2.228060    0.536408   -0.512478
H        1.535094    1.437934    1.329181
H        3.046437    0.555742    1.489651
H        3.153609    0.457704   -1.083160
H        1.540531    1.089411   -1.160612
C        3.274512    2.533841    0.649386
H        4.248036    2.351218    0.177389
H        2.728217    3.247320    0.021094
H        3.455413    3.013691    1.618185
C        2.467060   -1.509943   -0.479917
C        1.392674   -2.379337   -0.093209
H        3.277375   -1.361917    0.229475
H        2.799887   -1.577856   -1.512207
H        0.999825   -3.064829   -0.843779
H        1.390854   -2.774031    0.923033

30
Pd-D-c_133, G=-685.063516 a.u., freq(imag)=i348.08
C       -2.314933   -0.593481    0.148302
C       -3.665960   -0.251399    0.178686
C       -4.028418    1.070890   -0.096830
C       -3.023339    1.986805   -0.389010
C       -1.687633    1.556924   -0.397559
N       -1.333404    0.299762   -0.136253
H       -5.070678    1.372849   -0.082705
H       -4.413982   -1.003278    0.411837
H       -3.253898    3.023770   -0.609567
H       -0.883901    2.252672   -0.621771
C       -1.866114   -1.967593    0.425200
H       -2.625424   -2.725716    0.663028
O       -0.679046   -2.295992    0.398880
Pd       0.726587   -0.710025   -0.088651
C        2.013484    1.887289    0.781254
C        2.063850    1.100073   -0.525453
H        1.090962    1.678145    1.335515
H        2.838532    1.574561    1.432596
H        2.935421    1.385113   -1.112891
H        1.217351    1.274249   -1.203672
C        2.126676    3.400291    0.518299
H        3.067470    3.646765    0.013763
H        1.305973    3.766297   -0.110384
H        2.097055    3.953469    1.462502
C        3.114897   -0.648288   -0.447252
C        2.429120   -1.822170   -0.000135
H        3.810089   -0.178932    0.243231
H        3.436208   -0.636036   -1.484856
H        2.279910   -2.637535   -0.708458
H        2.542306   -2.131697    1.039506

32
Pd-D-c_134, G=-686.211428 a.u., freq(imag)=i356.85
C       -1.558920    1.934795   -0.165676
H       -1.969801    2.947063   -0.214025
N       -0.303133    1.706268   -0.334638
C        0.582191    2.831977   -0.609038
H        1.373780    2.866121    0.146639
H        1.054569    2.692960   -1.587936
H        0.049198    3.789966   -0.608504
C       -2.495373    0.876978    0.092496
C       -3.845041    0.824251    0.313746
O       -1.981145   -0.409701    0.138585
C       -4.184689   -0.549875    0.506232
H       -4.518772    1.669881    0.336697
C       -3.029514   -1.259111    0.392167
H       -5.166039   -0.956649    0.704411
H       -2.782063   -2.307010    0.457647
Pd       0.275449   -0.465807   -0.202691
C        2.985282    0.278669    0.987808
C        2.569852   -0.216124   -0.393469
H        2.154329    0.786199    1.491068
H        3.255296   -0.573319    1.623461
H        3.418958   -0.632557   -0.934154
H        2.179896    0.559977   -1.061457
C        4.190126    1.232293    0.885244
H        5.054727    0.733157    0.433689
H        3.957979    2.115227    0.278797
H        4.484726    1.577502    1.881436
C        2.005437   -2.161407   -0.447636
C        0.650960   -2.469083   -0.103977
H        2.770080   -2.382083    0.291839
H        2.305219   -2.359280   -1.472944
H        0.019197   -2.916302   -0.873308
H        0.437308   -2.790173    0.916852

34
Pd-D-c_135, G=-991.076017 a.u., freq(imag)=i346.24
C       -2.353387    0.819377    0.084146
C       -3.742239    0.904375    0.261036
C       -4.494984   -0.251072    0.449366
C       -3.838031   -1.478152    0.458914
C       -2.456346   -1.497870    0.271249
N       -1.718906   -0.392946    0.082630
H       -5.570007   -0.191601    0.587539
H       -4.215958    1.880354    0.252241
H       -4.371723   -2.410828    0.604669
H       -1.925901   -2.441319    0.269954
C       -1.562540    2.028678   -0.091027
H       -2.104601    2.970589   -0.120013
C        0.791173    3.627252   -0.450751
H        1.526570    3.841536    0.331490
H        1.299194    3.685286   -1.419331
H       -0.002046    4.378820   -0.415391
P        0.104235    1.929372   -0.211322
Pd       0.468637   -0.494638   -0.219309
C        3.227165   -0.164450    1.043341
C        2.797573   -0.491524   -0.379952
H        2.465689    0.430048    1.560514
H        3.340114   -1.089433    1.622243
H        3.577530   -1.033218   -0.910953
H        2.578797    0.375842   -1.007281
C        4.565877    0.598819    1.043745
H        5.361426    0.007228    0.577360
H        4.489084    1.547398    0.500034
H        4.872355    0.824352    2.070387
C        1.936544   -2.396355   -0.627444
C        0.551319   -2.562788   -0.350079
H        2.647839   -2.750982    0.111694
H        2.255453   -2.505314   -1.659628
H       -0.111031   -2.817179   -1.176958
H        0.265987   -2.955925    0.625780

30
Pd-D-c_136, G=-1008.037389 a.u., freq(imag)=i322.10
C       -2.331090   -0.419723    0.097711
C       -3.653019    0.046129    0.103378
C       -3.904690    1.396014   -0.147870
C       -2.823188    2.233223   -0.395046
C       -1.528471    1.692051   -0.383162
N       -1.274561    0.406924   -0.145873
H       -4.920457    1.778005   -0.149160
H       -4.465921   -0.645084    0.301610
H       -2.959598    3.290588   -0.595633
H       -0.671046    2.330648   -0.571837
C       -2.058997   -1.820857    0.354691
H       -2.919058   -2.460609    0.550005
S       -0.567157   -2.509216    0.371740
Pd       0.784089   -0.610222   -0.121118
C        1.895949    2.040711    0.825885
C        1.973476    1.314927   -0.512541
H        0.965607    1.803535    1.355502
H        2.710361    1.699641    1.476656
H        2.856698    1.621749   -1.068959
H        1.134483    1.490621   -1.196379
C        2.012465    3.566312    0.641676
H        2.961238    3.836628    0.165341
H        1.202788    3.965178    0.018744
H        1.967429    4.070741    1.612364
C        3.148826   -0.459945   -0.496372
C        2.550077   -1.687309   -0.092341
H        3.794000    0.051023    0.211300
H        3.440379   -0.363994   -1.537630
H        2.442288   -2.477882   -0.833903
H        2.701117   -2.030795    0.930634

28
Pd-D-c_137, G=-646.569429 a.u., freq(imag)=i384.94
C       -2.466525   -0.113426    0.130002
C       -3.600410    0.738092    0.069462
C       -3.120987    1.991518   -0.287232
C       -1.713415    1.857152   -0.430793
N       -1.318535    0.607271   -0.183149
H       -4.627098    0.453956    0.264601
H       -3.692894    2.899455   -0.430943
H       -1.000330    2.628856   -0.702317
C       -2.314257   -1.473016    0.429886
H       -3.195064   -2.078460    0.682036
O       -1.190510   -2.067334    0.428545
Pd       0.385559   -0.728980   -0.086677
C        2.066343    1.679000    0.737143
C        1.997025    0.858679   -0.549148
H        1.103006    1.654902    1.256702
H        2.800643    1.235423    1.423200
H        2.904303    0.997346   -1.137779
H        1.184964    1.167109   -1.217368
C        2.460684    3.139007    0.455774
H        3.441676    3.201043   -0.031431
H        1.731214    3.628817   -0.200215
H        2.510963    3.714802    1.386928
C        2.737009   -1.023173   -0.402611
C        1.896463   -2.094267    0.054678
H        3.494285   -0.650700    0.283337
H        3.078764   -1.084326   -1.432718
H        1.661141   -2.898009   -0.642668
H        1.970972   -2.406748    1.096463

28
Pd-D-c_138, G=-969.555389 a.u., freq(imag)=i369.28
C       -2.425861    0.423411    0.071590
C       -3.321961    1.537172   -0.014802
C       -2.550332    2.635833   -0.331628
C       -1.205173    2.162482   -0.429315
N       -1.124649    0.858712   -0.191760
H       -4.392726    1.499852    0.141216
H       -2.877306    3.656923   -0.479807
H       -0.321668    2.747702   -0.662093
C       -2.670712   -0.907233    0.353228
H       -3.693415   -1.221984    0.555860
S       -1.466016   -2.105901    0.405625
Pd       0.389202   -0.693837   -0.125598
C        2.283550    1.537454    0.794458
C        2.123201    0.798654   -0.530766
H        1.320389    1.610793    1.310067
H        2.945913    0.967499    1.460331
H        3.048583    0.838114   -1.105537
H        1.359172    1.229829   -1.185247
C        2.870450    2.946562    0.597895
H        3.856385    2.904080    0.118853
H        2.221447    3.565495   -0.033445
H        2.985975    3.458865    1.560105
C        2.677646   -1.217642   -0.461807
C        1.759897   -2.235543   -0.047092
H        3.453776   -0.919270    0.237805
H        3.002889   -1.242322   -1.498084
H        1.456356   -2.982748   -0.778777
H        1.815492   -2.599771    0.978004

28
Pd-D-c_139, G=-666.807658 a.u., freq(imag)=i315.63
C       -2.632166   -0.317664    0.140840
C       -3.882939    0.261289    0.110260
C       -3.696585    1.621742   -0.245374
C       -2.348655    1.792657   -0.410059
O       -1.680569    0.632974   -0.181494
H       -4.819579   -0.238465    0.318846
H       -4.457616    2.379454   -0.365435
H       -1.740928    2.644373   -0.677475
C       -2.177365   -1.640120    0.424145
H       -2.944495   -2.382403    0.680383
O       -0.986023   -1.998955    0.398718
Pd       0.604448   -0.651560   -0.095271
C        2.114065    1.782252    0.737671
C        2.108740    0.952183   -0.540394
H        1.189806    1.642262    1.312200
H        2.935241    1.455931    1.386670
H        3.019271    1.107773   -1.116455
H        1.293224    1.185097   -1.246444
C        2.287570    3.277972    0.409238
H        3.228890    3.462047   -0.119688
H        1.470163    3.651442   -0.218353
H        2.298924    3.866368    1.332063
C        2.954737   -0.935854   -0.376942
C        2.117317   -2.005312    0.072904
H        3.670097   -0.524272    0.329378
H        3.302452   -0.982754   -1.404739
H        1.868485   -2.806087   -0.623113
H        2.145868   -2.296014    1.123089

28
Pd-D-c_140, G=-989.770895 a.u., freq(imag)=i349.93
C       -2.885204   -1.344953    0.380937
C       -4.126413   -0.778412    0.467643
C       -3.946480    0.612070    0.262221
C       -2.596013    0.830220    0.058783
O       -1.939426   -0.394913    0.133883
H       -2.525969   -2.359159    0.467221
H       -5.053934   -1.300029    0.656305
H       -4.711444    1.376988    0.261223
C       -1.838751    1.993956   -0.188871
H       -2.413303    2.919035   -0.234307
S       -0.197363    2.073264   -0.408574
Pd       0.371021   -0.392194   -0.183490
C        3.096132    0.470046    0.896568
C        2.685698   -0.148868   -0.433080
H        2.252740    0.976355    1.378554
H        3.426486   -0.315025    1.587514
H        3.537642   -0.602293   -0.937789
H        2.273771    0.553034   -1.166107
C        4.242950    1.476156    0.680874
H        5.121408    0.991688    0.240258
H        3.939578    2.296407    0.021111
H        4.543956    1.910626    1.639442
C        2.128946   -2.092959   -0.343574
C        0.771627   -2.393976   -0.005415
H        2.880398   -2.263778    0.422286
H        2.444384   -2.356155   -1.349239
H        0.152897   -2.876824   -0.763751
H        0.542668   -2.662553    1.027443

39
Pd-D-c_141, G=-836.772595 a.u., freq(imag)=i404.46
C       -2.743450    1.514319   -0.023783
C       -2.086459   -0.878259    0.167950
C       -3.441516   -1.180210    0.339290
C       -4.416912   -0.154373    0.328505
C       -4.110714    1.177812    0.153157
C       -2.001570    2.660478   -0.218713
C       -0.507596    0.932984   -0.181535
H       -3.742391   -2.210148    0.477257
H       -5.457063   -0.441250    0.464833
H       -4.867286    1.953350    0.145451
H       -2.304542    3.692399   -0.296007
N       -0.667847    2.273930   -0.302971
N       -1.790086    0.482446   -0.008179
C        0.404098    3.223763   -0.559024
H        0.515465    3.407407   -1.633290
H        0.174519    4.168733   -0.059337
H        1.338219    2.833601   -0.159351
N       -1.018343   -1.679949    0.144729
C       -1.271922   -3.095261    0.331536
H       -0.332268   -3.647185    0.324215
H       -1.771936   -3.297069    1.292811
H       -1.912096   -3.508331   -0.465462
Pd       0.819977   -0.728355   -0.185181
C        3.129640    0.982081    0.994550
C        2.863574    0.421147   -0.400863
H        2.187379    1.281084    1.467812
H        3.546352    0.196056    1.639335
H        3.796868    0.343591   -0.959623
H        2.230037    1.061796   -1.017806
C        4.108375    2.169730    0.976154
H        5.078666    1.875434    0.557237
H        3.727480    2.999258    0.367123
H        4.282739    2.553293    1.988431
C        3.042494   -1.635005   -0.520711
C        1.943210   -2.485593   -0.202366
H        3.848412   -1.550703    0.204085
H        3.382993   -1.636550   -1.552885
H        1.524644   -3.098899   -0.998680
H        1.901294   -2.928229    0.792258

43
Pd-D-c_142, G=-876.448239 a.u., freq(imag)=i387.54
C       -2.616026    1.737458   -0.035827
C       -2.160341   -0.656760    0.177835
C       -3.488280   -0.877077    0.370418
C       -4.424635    0.211799    0.368412
C       -4.003079    1.494304    0.167671
C       -1.820175    2.833175   -0.262555
C       -0.421067    1.027634   -0.218698
H       -3.849598   -1.887284    0.524726
H       -5.475822   -0.002981    0.526357
H       -4.694319    2.329683    0.158480
H       -2.074429    3.877229   -0.353812
N       -0.519984    2.374275   -0.365286
N       -1.721816    0.643300   -0.018005
C        0.611917    3.260854   -0.640492
H        0.973395    3.107202   -1.660607
H        0.283241    4.295090   -0.531219
H        1.414628    3.067628    0.071164
N       -1.119680   -1.673652    0.147537
C       -1.060813   -2.385806    1.461210
H       -2.004787   -2.903105    1.670620
H       -0.255110   -3.119884    1.426824
H       -0.859339   -1.663462    2.253972
C       -1.393392   -2.648076   -0.952760
H       -0.593592   -3.388780   -0.974051
H       -2.347986   -3.163315   -0.793264
H       -1.421812   -2.117142   -1.905693
Pd       0.878879   -0.666190   -0.210969
C        3.175819    0.974509    1.038327
C        2.941819    0.452470   -0.376638
H        2.226152    1.269106    1.500331
H        3.580805    0.175465    1.672291
H        3.881992    0.376284   -0.921066
H        2.319063    1.096079   -0.999661
C        4.159906    2.158477    1.051806
H        5.138588    1.862984    0.656819
H        3.799250    2.997191    0.444212
H        4.307829    2.525155    2.073066
C        3.124207   -1.585017   -0.548358
C        2.006282   -2.413068   -0.233800
H        3.929792   -1.527831    0.177808
H        3.458126   -1.581172   -1.582151
H        1.599407   -3.028171   -1.036161
H        1.973607   -2.867940    0.756583

35
Pd-D-c_143, G=-817.382713 a.u., freq(imag)=i418.02
C       -2.916900    1.127532   -0.001849
C       -2.024046   -1.192627    0.196708
C       -3.328190   -1.628488    0.389211
C       -4.405741   -0.705568    0.385862
C       -4.238400    0.648603    0.197494
C       -2.293630    2.339505   -0.218151
C       -0.635134    0.765945   -0.192186
H       -3.495818   -2.687929    0.539719
H       -5.409568   -1.094094    0.539955
H       -5.072426    1.340545    0.197349
H       -2.696261    3.336525   -0.300756
N       -0.930302    2.080861   -0.324776
N       -1.866802    0.192003    0.006721
C        0.050233    3.124371   -0.579860
H       -0.080423    3.535187   -1.586635
H       -0.063935    3.930997    0.151023
H        1.049061    2.700964   -0.489913
O       -0.950390   -1.903565    0.171233
Pd       0.815158   -0.802993   -0.158732
C        3.053954    1.020879    0.955014
C        2.841228    0.359238   -0.405354
H        2.089106    1.274236    1.407913
H        3.530101    0.310314    1.644256
H        3.784726    0.306537   -0.949796
H        2.181535    0.925477   -1.069250
C        3.933076    2.279787    0.858660
H        4.924894    2.040739    0.455390
H        3.484925    3.035677    0.201606
H        4.073586    2.737667    1.844767
C        3.079144   -1.653133   -0.410258
C        1.981580   -2.507383   -0.077376
H        3.869870   -1.536022    0.327578
H        3.447724   -1.714308   -1.431339
H        1.578706   -3.162015   -0.848712
H        1.906759   -2.896302    0.937555

43
Pd-D-c_144, G=-1163.097258 a.u., freq(imag)=i352.85
C       -2.426932    2.074366   -0.044524
C       -2.263486   -0.356499    0.186209
C       -3.610463   -0.407325    0.388574
C       -4.410985    0.783951    0.388190
C       -3.831815    2.001410    0.172268
C       -1.518554    3.072063   -0.293323
C       -0.325484    1.120519   -0.237226
H       -4.089540   -1.367776    0.548744
H       -5.479515    0.704213    0.555822
H       -4.413429    2.916837    0.159932
H       -1.656423    4.136677   -0.396804
N       -0.280276    2.472342   -0.403992
N       -1.665796    0.887271   -0.020629
C        0.925640    3.247827   -0.701812
H        1.320728    2.969001   -1.681168
H        0.662334    4.306024   -0.715816
H        1.679673    3.080859    0.066874
C       -1.306928   -2.660988    1.694029
H       -2.344255   -2.990740    1.810898
H       -0.655440   -3.540561    1.698339
H       -1.033413   -2.021785    2.537737
C       -1.727228   -2.873474   -1.177696
H       -1.084312   -3.757057   -1.242789
H       -2.746812   -3.196170   -0.943875
H       -1.721198   -2.367090   -2.146657
P       -1.065631   -1.740899    0.116332
Pd       0.945896   -0.640594   -0.235193
C        3.229571    0.969854    1.077452
C        3.020672    0.482135   -0.352308
H        2.283562    1.321154    1.507615
H        3.552198    0.136508    1.715265
H        3.974346    0.316708   -0.849412
H        2.478492    1.174582   -0.994407
C        4.291151    2.083259    1.157645
H        5.262331    1.727535    0.795332
H        4.015191    2.956116    0.553637
H        4.421711    2.419995    2.191789
C        3.109119   -1.656863   -0.541368
C        1.983215   -2.484630   -0.278385
H        3.879920   -1.592789    0.219263
H        3.472128   -1.613616   -1.563359
H        1.576460   -3.065456   -1.104267
H        1.916025   -2.963261    0.697211

35
Pd-D-c_145, G=-1140.368742 a.u., freq(imag)=i403.12
C       -2.821803    1.377907   -0.044648
C       -2.243876   -1.005086    0.220804
C       -3.583430   -1.263670    0.409809
C       -4.551762   -0.221419    0.376961
C       -4.196784    1.084381    0.153387
C       -2.075114    2.506069   -0.289535
C       -0.591976    0.764439   -0.202834
H       -3.890436   -2.288631    0.582263
H       -5.596405   -0.476799    0.531393
H       -4.924865    1.887103    0.122532
H       -2.372942    3.536086   -0.404166
N       -0.751877    2.103664   -0.375731
N       -1.882303    0.326266    0.000750
C        0.328784    3.039426   -0.660888
H        0.721852    2.878464   -1.668760
H       -0.061224    4.056734   -0.591442
H        1.131785    2.919258    0.066534
S       -0.965708   -2.185682    0.224853
Pd       0.883843   -0.763554   -0.179787
C        3.071523    1.110225    1.018868
C        2.851189    0.547785   -0.382647
H        2.108913    1.338632    1.491548
H        3.536561    0.347621    1.658673
H        3.791301    0.521284   -0.934766
H        2.184374    1.153932   -0.996743
C        3.968574    2.361185    1.021036
H        4.958570    2.136646    0.605320
H        3.537585    3.170561    0.418167
H        4.111400    2.743553    2.038833
C        3.155721   -1.515076   -0.493719
C        2.134563   -2.452716   -0.162387
H        3.952717   -1.359546    0.228619
H        3.489362   -1.494446   -1.527730
H        1.758966   -3.106457   -0.946654
H        2.122649   -2.879803    0.838578

39
Pd-D-c_146, G=-1180.025934 a.u., freq(imag)=i381.13
C       -2.727942    1.625994   -0.068618
C       -2.280697   -0.770272   -0.015036
C       -3.619904   -1.013486    0.001589
C       -4.561610    0.069228    0.005836
C       -4.125697    1.362903   -0.024776
C       -1.936297    2.745449   -0.128879
C       -0.511175    0.955964   -0.130231
H       -3.972036   -2.039145    0.012314
H       -5.622189   -0.155513    0.028624
H       -4.817144    2.198470   -0.026139
H       -2.201602    3.790633   -0.153854
N       -0.626543    2.311926   -0.161281
N       -1.820625    0.541799   -0.063385
C        0.499621    3.241963   -0.259875
H        0.895361    3.253247   -1.278933
H        0.150652    4.242977   -0.002771
H        1.280521    2.949540    0.440765
S       -1.028247   -2.042466   -0.008755
C       -1.012643   -2.516207    1.775255
H       -1.974443   -2.966177    2.027959
H       -0.219951   -3.259333    1.888401
H       -0.808329   -1.649109    2.403946
Pd       0.929368   -0.655698   -0.298996
C        3.205604    0.963375    1.017803
C        2.912298    0.608846   -0.436319
H        2.272877    1.140745    1.566940
H        3.690145    0.116999    1.521006
H        3.821434    0.629264   -1.034759
H        2.229553    1.290959   -0.943103
C        4.126912    2.192391    1.129350
H        5.091873    2.006507    0.644381
H        3.686366    3.078706    0.657356
H        4.320838    2.434425    2.179667
C        3.175012   -1.415258   -0.858582
C        2.135955   -2.344716   -0.567081
H        4.021171   -1.378194   -0.179605
H        3.430424   -1.269962   -1.904129
H        1.690243   -2.891731   -1.396549
H        2.188827   -2.894858    0.372427

34
Pd-D-c_147, G=-1184.905593 a.u., freq(imag)=i353.57
C       -4.591647   -0.759743    0.309473
C       -3.370314   -1.435609    0.332337
C       -2.092169   -0.906248    0.156455
C       -4.868112    0.597972    0.110701
C       -1.693354    0.408117   -0.083889
C       -3.972423    1.638749   -0.119690
C       -2.578396    1.583446   -0.209615
H       -5.459565   -1.393759    0.472606
H       -3.420936   -2.505688    0.508587
H       -5.918677    0.873126    0.140549
H       -4.408651    2.627223   -0.247752
C       -0.423078    2.142096   -0.453194
H        0.504064    2.681300   -0.604449
C       -1.707424    2.666387   -0.445345
H       -1.990770    3.699813   -0.590844
N       -0.403065    0.796555   -0.238776
Cl      -0.786827   -2.114536    0.261104
Pd       1.239809   -0.676712   -0.147798
C        3.048723    1.531093    0.920267
C        2.984303    0.825486   -0.430110
H        2.069587    1.531772    1.411463
H        3.729667    0.991690    1.589888
H        3.923823    0.932144   -0.970385
H        2.226263    1.211308   -1.120549
C        3.548707    2.978656    0.757322
H        4.551755    3.006584    0.317078
H        2.884833    3.567959    0.113773
H        3.595691    3.475089    1.731929
C        3.612835   -1.113968   -0.417433
C        2.677183   -2.132514   -0.053430
H        4.365023   -0.840707    0.317216
H        3.971229   -1.126413   -1.442786
H        2.404586   -2.869633   -0.809653
H        2.689367   -2.505381    0.971608

34
Pd-D-c_148, G=-1184.941897 a.u., freq(imag)=i344.99
C       -3.405567   -1.565921    0.337219
C       -2.132729   -1.070460    0.179665
C       -1.866556    0.307027   -0.035509
C       -3.002588    1.181437   -0.079703
C       -4.312140    0.660150    0.083161
C       -4.510230   -0.685369    0.286600
H       -3.560488   -2.627272    0.499998
C       -2.764503    2.562883   -0.288623
H       -5.154502    1.344233    0.044264
H       -5.510834   -1.085690    0.411213
C       -1.476214    3.017128   -0.438916
C       -0.421713    2.084547   -0.383463
H       -3.608302    3.246060   -0.326590
H       -1.255153    4.066513   -0.599071
H        0.600682    2.430370   -0.500068
N       -0.587896    0.782883   -0.193306
Cl      -0.786564   -2.221009    0.258925
Pd       1.133783   -0.704464   -0.151089
C        2.937900    1.487857    0.930241
C        2.854359    0.804298   -0.430692
H        1.963492    1.495267    1.431445
H        3.613676    0.924482    1.585012
H        3.791753    0.910625   -0.974343
H        2.098589    1.201453   -1.118087
C        3.463210    2.929470    0.792634
H        4.463385    2.947081    0.345588
H        2.806974    3.544727    0.165696
H        3.526594    3.404621    1.776825
C        3.500160   -1.151270   -0.461264
C        2.569295   -2.170921   -0.102624
H        4.255577   -0.879152    0.270065
H        3.841560   -1.137561   -1.492175
H        2.276013   -2.890629   -0.867339
H        2.587703   -2.557950    0.916734

34
Pd-D-c_149, G=-824.542670 a.u., freq(imag)=i358.39
C       -4.514868   -1.038932    0.365386
C       -3.252967   -1.633130    0.371899
C       -2.031702   -1.003864    0.174320
C       -4.879482    0.300974    0.166148
C       -1.724275    0.328205   -0.074095
C       -4.063839    1.402703   -0.080716
C       -2.668571    1.444648   -0.192105
H       -5.340048   -1.723832    0.542551
H       -3.198298   -2.703286    0.549021
H       -5.945722    0.504336    0.211184
H       -4.572687    2.356453   -0.204048
C       -0.543961    2.112224   -0.464868
H        0.353096    2.696557   -0.631216
C       -1.855719    2.570064   -0.443464
H       -2.191565    3.587368   -0.590627
N       -0.453206    0.770312   -0.244444
F       -0.943794   -1.839874    0.234734
Pd       1.168128   -0.721084   -0.135226
C        3.143498    1.361350    0.906461
C        3.043778    0.632827   -0.429198
H        2.169250    1.403646    1.405437
H        3.815411    0.816172    1.580295
H        3.984050    0.683956   -0.977378
H        2.300238    1.042141   -1.123011
C        3.682765    2.789286    0.702516
H        4.680938    2.778362    0.250621
H        3.026648    3.380887    0.053470
H        3.755524    3.306163    1.664763
C        3.530231   -1.313585   -0.372511
C        2.508747   -2.243452    0.005649
H        4.301371   -1.096639    0.362046
H        3.897039   -1.388732   -1.392566
H        2.180039   -2.974904   -0.735354
H        2.475619   -2.587986    1.041167

34
Pd-D-c_150, G=-824.576743 a.u., freq(imag)=i355.60
C       -3.231230   -1.813730    0.393472
C       -2.023859   -1.202071    0.201676
C       -1.875434    0.184303   -0.024124
C       -3.070285    0.969230   -0.047906
C       -4.327067    0.338797    0.150754
C       -4.403980   -1.019415    0.365875
H       -3.276277   -2.884280    0.562267
C       -2.922778    2.361369   -0.273949
H       -5.227078    0.945687    0.130142
H       -5.365943   -1.497580    0.517124
C       -1.667035    2.894091   -0.457409
C       -0.547614    2.036446   -0.416757
H       -3.806208    2.993071   -0.299955
H       -1.520797    3.954225   -0.632445
H        0.450500    2.441976   -0.559064
N       -0.631261    0.730190   -0.209553
F       -0.877006   -1.967287    0.227518
Pd       1.061278   -0.753923   -0.142361
C        2.986769    1.348976    0.927079
C        2.885952    0.646342   -0.423416
H        2.015291    1.374011    1.433376
H        3.663314    0.791490    1.585890
H        3.820144    0.730301   -0.977840
H        2.133405    1.057008   -1.108392
C        3.520151    2.783578    0.756947
H        4.517108    2.786583    0.302387
H        2.861749    3.389867    0.123738
H        3.593953    3.276997    1.731290
C        3.429424   -1.292028   -0.418021
C        2.433907   -2.251552   -0.048929
H        4.201626   -1.068206    0.313167
H        3.785026   -1.333083   -1.443899
H        2.108992   -2.972553   -0.801304
H        2.416746   -2.616807    0.979578

36
Pd-D-c_151, G=-780.633831 a.u., freq(imag)=i336.66
C       -2.674454    2.217044   -0.173015
C       -1.573644    1.245893   -0.162047
C       -3.952670    1.798544    0.033032
C       -1.976820   -0.132046    0.072515
C       -3.338326   -0.550913    0.288522
C       -4.312754    0.404439    0.267431
C       -3.253478   -1.992151    0.468112
H       -4.071188   -2.674239    0.654802
C       -1.932461   -2.306846    0.350220
H       -4.756442    2.528297    0.024760
H       -5.360526    0.159027    0.419079
H       -1.452768   -3.272787    0.419504
N       -1.149661   -1.153000    0.103360
H       -2.474121    3.267652   -0.342397
C        0.263404    2.749113   -0.608861
H        1.095946    2.924228    0.080651
H        0.678986    2.741895   -1.624632
H       -0.445527    3.576274   -0.525868
N       -0.298205    1.440721   -0.334004
Pd       0.852240   -0.587416   -0.198328
C        3.198034    0.904881    0.996946
C        2.939801    0.322175   -0.388892
H        2.258355    1.175488    1.494064
H        3.671068    0.147970    1.634699
H        3.876374    0.117573   -0.904421
H        2.388939    0.984427   -1.067575
C        4.116181    2.139239    0.920152
H        5.085147    1.884567    0.476612
H        3.672901    2.938380    0.314357
H        4.300181    2.540459    1.922110
C        2.915501   -1.773721   -0.445595
C        1.700162   -2.452775   -0.127357
H        3.695654   -1.748653    0.308880
H        3.274580   -1.848313   -1.467629
H        1.215063   -3.034994   -0.910290
H        1.568536   -2.837411    0.883930

38
Pd-D-c_152, G=-819.553740 a.u., freq(imag)=i369.75
C       -4.355880   -0.740704    0.336075
C       -3.136471   -1.379186    0.319306
C       -1.810016   -0.850498    0.124238
C       -4.721340    0.622098    0.172112
C       -1.585162    0.555242   -0.097280
C       -3.887671    1.691539   -0.056856
C       -2.480890    1.674547   -0.179500
H       -5.201000   -1.407124    0.506895
H       -5.786183    0.832671    0.236501
H       -4.357613    2.669313   -0.156576
C       -0.346054    2.330963   -0.463480
H        0.568394    2.890157   -0.623252
C       -1.644720    2.803770   -0.416696
H       -1.973097    3.828592   -0.534668
N       -0.310096    0.978646   -0.270769
N       -0.723548   -1.625484    0.138364
C       -0.854282   -3.056065    0.364878
H       -1.319752   -3.280785    1.336542
H       -1.453894   -3.546965   -0.416935
H        0.133859   -3.514399    0.359566
H       -3.188230   -2.450539    0.476614
Pd       1.090613   -0.627715   -0.181222
C        3.052623    1.446774    0.940850
C        2.923672    0.767221   -0.420117
H        2.067739    1.554519    1.406645
H        3.646370    0.816323    1.617186
H        3.877673    0.791400   -0.947574
H        2.218895    1.268068   -1.091389
C        3.722920    2.827376    0.830898
H        4.729645    2.748970    0.401771
H        3.141344    3.503147    0.192350
H        3.813752    3.297352    1.817089
C        3.375782   -1.251799   -0.411427
C        2.380526   -2.230339   -0.089500
H        4.130945   -1.029164    0.338106
H        3.759524   -1.259898   -1.428091
H        2.091714   -2.934473   -0.869471
H        2.368990   -2.640031    0.920726

38
Pd-D-c_153, G=-819.573272 a.u., freq(imag)=i354.13
C       -3.181389   -1.506179    0.328923
C       -1.872397   -1.002886    0.152454
C       -1.758524    0.428311   -0.041427
C       -2.914085    1.274736   -0.045967
C       -4.197550    0.709038    0.138203
C       -4.300182   -0.659349    0.319374
H       -3.332339   -2.569018    0.474305
C       -2.692482    2.661475   -0.240523
H       -5.074301    1.349573    0.133065
H       -5.282864   -1.104729    0.460171
C       -1.414501    3.145771   -0.413417
C       -0.337542    2.239988   -0.394528
H       -3.546720    3.334482   -0.250563
H       -1.223458    4.203963   -0.562400
H        0.681494    2.593262   -0.524356
N       -0.504258    0.935472   -0.217218
N       -0.739079   -1.735282    0.155018
C       -0.866292   -3.161980    0.361303
H       -1.461902   -3.646889   -0.431426
H        0.118155   -3.631122    0.368255
H       -1.353304   -3.397917    1.322752
Pd       0.996954   -0.666800   -0.179934
C        2.952593    1.418701    0.940726
C        2.796444    0.760575   -0.428133
H        1.977573    1.530024    1.427306
H        3.544962    0.766360    1.596940
H        3.744389    0.787296   -0.966402
H        2.089879    1.270652   -1.091327
C        3.643747    2.790955    0.852195
H        4.643038    2.704646    0.407897
H        3.067383    3.491245    0.235247
H        3.755788    3.237908    1.846912
C        3.275039   -1.282489   -0.464946
C        2.294069   -2.266822   -0.140939
H        4.035283   -1.052134    0.276553
H        3.635063   -1.258386   -1.489660
H        1.974587   -2.951061   -0.925411
H        2.289059   -2.685762    0.864707

42
Pd-D-c_154, G=-859.216567 a.u., freq(imag)=i350.42
C       -4.411702   -0.519499    0.333717
C       -3.185515   -1.186632    0.309727
C       -1.892427   -0.684374    0.113435
C       -4.711512    0.838099    0.168022
C       -1.560734    0.653811   -0.108998
C       -3.832841    1.890414   -0.069133
C       -2.442080    1.835318   -0.195389
H       -5.271151   -1.162359    0.508795
H       -3.258492   -2.257932    0.467949
H       -5.764153    1.099524    0.232534
H       -4.276929    2.878713   -0.168976
N       -0.275007    1.047513   -0.287505
C       -0.288642    2.392004   -0.480286
H        0.637476    2.929836   -0.644174
N       -0.764247   -1.643247    0.135221
C       -0.694521   -2.339186    1.455590
H       -0.583291   -1.597169    2.248229
H       -1.589891   -2.943184    1.645859
H        0.174704   -2.997866    1.454449
C       -0.915969   -2.639733   -0.968262
H       -0.954070   -2.115084   -1.924504
H       -0.052179   -3.305377   -0.956798
H       -1.823861   -3.243110   -0.847545
C       -1.574315    2.918884   -0.434496
H       -1.856798    3.955546   -0.557240
Pd       1.167807   -0.553948   -0.178956
C        3.095639    1.546659    0.920739
C        2.998704    0.839791   -0.427774
H        2.109228    1.632901    1.389480
H        3.712042    0.953061    1.607705
H        3.958301    0.862789   -0.942033
H        2.297890    1.297679   -1.133738
C        3.721135    2.945585    0.771121
H        4.731925    2.886907    0.351777
H        3.124202    3.587789    0.112556
H        3.790181    3.439713    1.745830
C        3.486633   -1.160738   -0.393137
C        2.484544   -2.125685   -0.058094
H        4.233262   -0.925926    0.359983
H        3.871262   -1.186849   -1.408586
H        2.212957   -2.851430   -0.825104
H        2.474666   -2.514728    0.960826

42
Pd-D-c_155, G=-859.256379 a.u., freq(imag)=i338.12
C       -3.241164   -1.262538    0.346332
C       -1.950391   -0.813010    0.142941
C       -1.717521    0.574847   -0.056947
C       -2.828468    1.477423   -0.046139
C       -4.136937    0.976254    0.167375
C       -4.336967   -0.370651    0.361055
H       -3.433482   -2.319804    0.497560
C       -2.566001    2.855442   -0.252477
H       -4.972447    1.670019    0.174921
H       -5.336083   -0.761083    0.525050
C       -1.274116    3.280163   -0.453205
C       -0.238822    2.322864   -0.444594
H       -3.393073    3.559926   -0.249453
H       -1.035187    4.325444   -0.615120
H        0.788392    2.640877   -0.596118
N       -0.437384    1.027767   -0.256005
N       -0.814080   -1.748205    0.116908
C       -0.729348   -2.499187    1.405436
H       -1.628078   -3.104306    1.573697
H        0.135357   -3.163161    1.372380
H       -0.612785   -1.791689    2.228111
C       -0.972983   -2.705720   -1.019760
H       -0.113980   -3.377638   -1.042758
H       -1.884679   -3.304611   -0.906480
H       -1.022784   -2.148391   -1.956646
Pd       1.055759   -0.599348   -0.179320
C        2.972994    1.498970    0.934416
C        2.866695    0.805422   -0.420532
H        1.988043    1.603012    1.403226
H        3.570838    0.882119    1.617133
H        3.828529    0.819898   -0.930575
H        2.176869    1.270034   -1.133223
C        3.635663    2.883358    0.807308
H        4.646226    2.803151    0.391209
H        3.060226    3.551485    0.155345
H        3.713756    3.361141    1.789429
C        3.375582   -1.218642   -0.408067
C        2.375568   -2.178863   -0.077507
H        4.117575   -0.974088    0.345998
H        3.752008   -1.223782   -1.426645
H        2.088162   -2.893048   -0.848621
H        2.359200   -2.569225    0.940165

32
Pd-D-c_156, G=-761.223552 a.u., freq(imag)=i300.26
C       -2.568578    2.337654   -0.300858
C       -1.485971    1.336433   -0.234730
C       -3.856940    1.947099   -0.121611
C       -1.924980   -0.028583    0.025859
C       -3.292020   -0.416948    0.212017
C       -4.247465    0.554776    0.139402
C       -3.230113   -1.858010    0.438627
H       -4.061285   -2.525319    0.621541
C       -1.908532   -2.194056    0.372848
H       -4.652858    2.684046   -0.170148
H       -5.303687    0.333747    0.268852
H       -1.443898   -3.162834    0.487081
N       -1.106313   -1.057705    0.116458
H       -2.297658    3.370271   -0.493376
O       -0.278573    1.587251   -0.382235
Pd       0.910873   -0.519659   -0.161314
C        3.011419    1.315601    0.837742
C        2.885069    0.532711   -0.462238
H        2.030506    1.498853    1.292323
H        3.595717    0.737996    1.564353
H        3.857924    0.369788   -0.920881
H        2.270739    1.018227   -1.234292
C        3.704312    2.668359    0.580255
H        4.706424    2.528521    0.160080
H        3.125734    3.286490   -0.114598
H        3.806524    3.221671    1.519322
C        3.042337   -1.553554   -0.302927
C        1.872776   -2.314544    0.016780
H        3.781406   -1.408176    0.479349
H        3.451958   -1.676605   -1.300878
H        1.463037   -2.975556   -0.746411
H        1.734139   -2.652494    1.043820

34
Pd-D-c_157, G=-800.161888 a.u., freq(imag)=i384.81
C       -4.312593   -1.124937    0.407494
C       -3.047139   -1.666056    0.384967
C       -1.781923   -1.027385    0.162697
C       -4.768979    0.207894    0.223209
C       -1.649215    0.373037   -0.084773
C       -4.023243    1.336871   -0.034815
C       -2.621210    1.430945   -0.176712
H       -5.106832   -1.844918    0.600709
H       -2.958966   -2.735788    0.557804
H       -5.845354    0.344469    0.296884
H       -4.572557    2.271181   -0.143752
C       -0.532997    2.209557   -0.496771
H        0.339199    2.827089   -0.679902
C       -1.863836    2.602268   -0.443475
H       -2.254627    3.602884   -0.577838
O       -0.724543   -1.766165    0.191006
N       -0.399326    0.872395   -0.281660
Pd       1.059139   -0.714122   -0.150672
C        3.068777    1.334724    0.907355
C        2.940712    0.598359   -0.424475
H        2.085796    1.448944    1.375906
H        3.676029    0.740939    1.604100
H        3.893877    0.604632   -0.954217
H        2.238726    1.075993   -1.117561
C        3.717469    2.718354    0.731506
H        4.722323    2.635946    0.299000
H        3.121172    3.356457    0.068275
H        3.807745    3.232050    1.695488
C        3.340740   -1.390206   -0.338482
C        2.306865   -2.322477    0.013530
H        4.103613   -1.179758    0.407550
H        3.733462   -1.463123   -1.349522
H        1.987733   -3.045653   -0.736410
H        2.259320   -2.684874    1.040425

34
Pd-D-c_158, G=-800.182463 a.u., freq(imag)=i379.10
C       -3.059345   -1.844397    0.408855
C       -1.811992   -1.238265    0.196216
C       -1.811212    0.187598   -0.024639
C       -3.027694    0.942715   -0.025945
C       -4.255168    0.276161    0.194035
C       -4.246826   -1.092897    0.405269
H       -3.083279   -2.916615    0.577304
C       -2.912965    2.338498   -0.253256
H       -5.182042    0.842257    0.194192
H       -5.188352   -1.610470    0.574870
C       -1.676864    2.910065   -0.459826
C       -0.531424    2.086204   -0.441258
H       -3.813523    2.948269   -0.262263
H       -1.567683    3.975643   -0.635549
H        0.457602    2.509929   -0.599953
N       -0.595636    0.780844   -0.232539
O       -0.694368   -1.918616    0.195564
Pd       0.974932   -0.757704   -0.151946
C        2.925084    1.354438    0.916452
C        2.789250    0.643704   -0.428826
H        1.949002    1.439038    1.406462
H        3.551548    0.753680    1.589601
H        3.731791    0.690189   -0.975592
H        2.063544    1.113775   -1.103739
C        3.550404    2.752508    0.770270
H        4.550044    2.696319    0.322101
H        2.937717    3.400906    0.132027
H        3.647013    3.241253    1.746586
C        3.271999   -1.347276   -0.392013
C        2.283264   -2.322276   -0.037819
H        4.037081   -1.111473    0.343844
H        3.644262   -1.378462   -1.412728
H        1.964481   -3.038606   -0.793659
H        2.259280   -2.698925    0.984196

38
Pd-D-c_159, G=-839.803141 a.u., freq(imag)=i356.87
C       -4.467143   -0.690338    0.302267
C       -3.237515   -1.350483    0.299551
C       -1.954488   -0.817400    0.125789
C       -4.786078    0.663321    0.137846
C       -1.629468    0.534150   -0.089968
C       -3.918093    1.726907   -0.078745
C       -2.523568    1.690616   -0.182703
H       -5.320481   -1.345770    0.459506
H       -5.843508    0.907265    0.185864
H       -4.372450    2.710215   -0.181350
O       -0.850215   -1.641269    0.157134
N       -0.346780    0.940669   -0.247664
C       -0.377102    2.291064   -0.435407
H        0.544100    2.841237   -0.584362
C       -1.667507    2.793974   -0.404607
H       -1.969185    3.825332   -0.525758
C       -0.998940   -3.060474    0.387473
H       -1.586861   -3.515132   -0.414136
H        0.011291   -3.462827    0.378341
H       -1.460225   -3.239417    1.362162
H       -3.302681   -2.420316    0.453333
Pd       1.168268   -0.616458   -0.177239
C        3.142758    1.418445    0.950545
C        3.034763    0.744084   -0.413685
H        2.164691    1.469829    1.440791
H        3.789800    0.825816    1.609014
H        3.979741    0.803617   -0.952661
H        2.306818    1.200026   -1.093927
C        3.727963    2.835911    0.813749
H        4.730266    2.812842    0.371219
H        3.098067    3.474621    0.183549
H        3.806015    3.310545    1.797201
C        3.509863   -1.213174   -0.436246
C        2.492678   -2.165794   -0.100513
H        4.279453   -1.024008    0.307227
H        3.878800   -1.241638   -1.457756
H        2.186858   -2.870047   -0.876513
H        2.479607   -2.564522    0.915733

38
Pd-D-c_160, G=-839.787603 a.u., freq(imag)=i354.19
C       -4.479891   -0.255831    0.274511
C       -3.190449   -0.873169    0.242836
C       -1.946786   -0.281902    0.058147
C       -4.742468    1.072194    0.121192
C       -1.468690    1.066236   -0.155214
C       -3.805563    2.133664   -0.102883
C       -2.442697    2.143868   -0.219643
H       -5.320087   -0.925729    0.436488
H       -5.784176    1.376243    0.171396
H       -4.267845    3.113879   -0.197507
O       -0.985116   -1.268392    0.102992
N       -0.170972    1.248981   -0.282635
H       -2.013188    3.123405   -0.390975
C        0.336139    2.600292   -0.495295
H        1.424976    2.572752   -0.553392
H       -0.033587    3.035359   -1.433391
H        0.070119    3.275001    0.329077
C       -1.613869   -2.477438    0.314741
C       -2.946467   -2.287337    0.405859
H       -3.695917   -3.048846    0.570367
H       -0.966294   -3.337819    0.370906
Pd       1.116951   -0.569891   -0.190969
C        3.403224    1.069197    0.968580
C        3.191918    0.426897   -0.399427
H        2.444964    1.326266    1.433510
H        3.890013    0.353467    1.642512
H        4.140791    0.307891   -0.921356
H        2.575459    1.004704   -1.097115
C        4.281708    2.328856    0.857138
H        5.267598    2.090304    0.442222
H        3.822250    3.088406    0.214323
H        4.432644    2.774297    1.845770
C        3.315512   -1.593762   -0.421293
C        2.139516   -2.338081   -0.093949
H        4.098079   -1.538411    0.330298
H        3.681487   -1.685835   -1.439992
H        1.707901   -2.971878   -0.870353
H        2.035951   -2.716283    0.924488

38
Pd-D-c_161, G=-839.839256 a.u., freq(imag)=i350.64
C       -3.266826   -1.474266    0.312001
C       -1.995108   -0.967493    0.150166
C       -1.791040    0.430908   -0.041976
C       -2.931196    1.291924   -0.059036
C       -4.230084    0.746157    0.110151
C       -4.386114   -0.606763    0.290219
H       -3.432265   -2.534400    0.457149
C       -2.700703    2.677749   -0.248134
H       -5.088795    1.410042    0.094570
H       -5.375960   -1.032242    0.419693
C       -1.415917    3.143883   -0.405584
C       -0.352377    2.220171   -0.376681
H       -3.547513    3.358067   -0.266244
H       -1.206453    4.197857   -0.551384
H        0.669634    2.567854   -0.498522
N       -0.519491    0.917001   -0.204328
C       -0.998977   -3.166038    0.381354
H       -1.590410   -3.610031   -0.424466
H        0.007295   -3.578268    0.374713
H       -1.469945   -3.347653    1.351554
O       -0.852270   -1.748471    0.163330
Pd       1.056909   -0.656626   -0.178317
C        3.011335    1.379244    0.958916
C        2.888226    0.727280   -0.415558
H        2.036801    1.438399    1.456049
H        3.648090    0.762351    1.604799
H        3.829561    0.796130   -0.959399
H        2.159184    1.190605   -1.090625
C        3.624831    2.787417    0.849656
H        4.625958    2.752040    0.405493
H        3.009250    3.452521    0.232527
H        3.713667    3.240489    1.842273
C        3.396776   -1.239603   -0.484452
C        2.392181   -2.201188   -0.151892
H        4.170489   -1.046086    0.253189
H        3.748468   -1.237268   -1.512219
H        2.069648   -2.888240   -0.935833
H        2.390022   -2.614913    0.858002

36
Pd-D-c_162, G=-1067.246065 a.u., freq(imag)=i337.93
C       -3.092594    1.927891   -0.084129
C       -1.877817    1.147279   -0.083201
C       -4.307108    1.322460    0.104386
C       -2.030275   -0.273694    0.102183
C       -3.315228   -0.896022    0.309912
C       -4.433983   -0.099570    0.305496
C       -3.029460   -2.305222    0.457162
H       -3.740447   -3.101640    0.626964
C       -1.673502   -2.427093    0.330158
H       -5.210356    1.924241    0.106884
H       -5.425665   -0.520568    0.449271
H       -1.071852   -3.323617    0.378636
N       -1.059680   -1.184315    0.105376
H       -3.039671    3.001785   -0.227512
C       -0.187239    3.466114   -0.550638
H       -0.803445    4.019721    0.165185
H        0.847247    3.807378   -0.459299
H       -0.536632    3.685773   -1.566366
P       -0.249972    1.650371   -0.226932
Pd       0.952171   -0.560524   -0.195086
C        3.420816    0.695294    1.028832
C        3.128107    0.203428   -0.382459
H        2.503181    1.009106    1.540627
H        3.840659   -0.122028    1.628081
H        4.045429   -0.071017   -0.898625
H        2.644192    0.936134   -1.035974
C        4.420072    1.868146    1.002505
H        5.368989    1.571232    0.542465
H        4.025690    2.721114    0.438039
H        4.631781    2.208841    2.021261
C        2.927991   -1.899859   -0.584433
C        1.665410   -2.499925   -0.314312
H        3.705213   -1.989177    0.167891
H        3.277751   -1.913137   -1.612115
H        1.116205   -2.952642   -1.138557
H        1.498082   -2.948109    0.664700

42
Pd-D-c_163, G=-1145.867219 a.u., freq(imag)=i317.86
C       -4.515711   -0.152496    0.247280
C       -3.342622   -0.911918    0.249432
C       -2.011396   -0.502903    0.091980
C       -4.693927    1.227421    0.089497
C       -1.559475    0.805610   -0.107551
C       -3.727814    2.210687   -0.108821
C       -2.341569    2.056835   -0.199715
H       -5.430462   -0.723105    0.391045
H       -3.500714   -1.977832    0.396044
H       -5.722651    1.575691    0.127545
H       -4.094251    3.230721   -0.206120
N       -0.235532    1.103746   -0.250328
C       -0.148249    2.449233   -0.422314
H        0.816691    2.922183   -0.555037
C       -0.879237   -2.639068    1.751094
H       -0.718182   -1.938681    2.575242
H       -1.876824   -3.080781    1.841213
H       -0.134640   -3.437952    1.827139
C       -1.122750   -3.020825   -1.122799
H       -1.118014   -2.561079   -2.114944
H       -0.382138   -3.826984   -1.112610
H       -2.110078   -3.451535   -0.927875
C       -1.390014    3.073570   -0.400372
H       -1.586641    4.130899   -0.514686
P       -0.649344   -1.766827    0.143018
Pd       1.269563   -0.504877   -0.189812
C        3.114017    1.669483    0.914885
C        3.014875    0.997052   -0.449180
H        2.128475    1.747404    1.388287
H        3.727231    1.054970    1.586551
H        3.978655    0.999897   -0.954008
H        2.317793    1.470314   -1.147806
C        3.747809    3.069780    0.809136
H        4.757327    3.017116    0.386224
H        3.155026    3.736100    0.170962
H        3.821180    3.533123    1.798793
C        3.556572   -1.095264   -0.446784
C        2.603107   -2.106634   -0.132408
H        4.279728   -0.817922    0.313153
H        3.924505   -1.052664   -1.466869
H        2.328723   -2.808989   -0.917714
H        2.606543   -2.523752    0.873662

42
Pd-D-c_164, G=-1145.905804 a.u., freq(imag)=i294.96
C       -3.426029   -0.917848    0.268632
C       -2.090354   -0.583601    0.116439
C       -1.721783    0.782213   -0.062451
C       -2.749916    1.778816   -0.078320
C       -4.104997    1.389081    0.080600
C       -4.439797    0.065306    0.250819
H       -3.713645   -1.956922    0.405792
C       -2.374225    3.134042   -0.253186
H       -4.873467    2.156825    0.065639
H       -5.477148   -0.229495    0.372326
C       -1.046247    3.451886   -0.400192
C       -0.095245    2.411237   -0.374092
H       -3.141820    3.902878   -0.268099
H       -0.713435    4.475066   -0.535418
H        0.955338    2.655015   -0.488486
N       -0.394978    1.130482   -0.216041
C       -1.209272   -3.071273   -1.146289
H       -1.211481   -2.598185   -2.132079
H       -0.469562   -3.878187   -1.148948
H       -2.196512   -3.503327   -0.952879
P       -0.751545   -1.828612    0.135607
C       -0.938987   -2.737891    1.727975
H       -1.934928   -3.182986    1.821822
H       -0.192244   -3.536701    1.778369
H       -0.771942   -2.053052    2.563830
Pd       1.158311   -0.551589   -0.194070
C        3.065649    1.550690    0.924251
C        2.930623    0.898006   -0.446441
H        2.089019    1.662591    1.410179
H        3.656913    0.900551    1.581778
H        3.894370    0.856755   -0.949589
H        2.260349    1.404061   -1.149190
C        3.758257    2.924551    0.836660
H        4.760083    2.835423    0.401993
H        3.189286    3.627493    0.216335
H        3.861640    3.365884    1.833651
C        3.410287   -1.241904   -0.468744
C        2.425110   -2.217634   -0.161240
H        4.138005   -0.983875    0.293182
H        3.770605   -1.189647   -1.490833
H        2.109809   -2.895051   -0.952484
H        2.408050   -2.640290    0.842002

32
Pd-D-c_165, G=-1084.198205 a.u., freq(imag)=i329.49
C       -2.912212    2.180151   -0.190939
C       -1.742240    1.309665   -0.169230
C       -4.160823    1.663738   -0.003786
C       -2.003668   -0.080141    0.052104
C       -3.320530   -0.613018    0.249608
C       -4.387186    0.244821    0.221783
C       -3.120095   -2.040160    0.437278
H       -3.880466   -2.788474    0.615408
C       -1.767962   -2.246051    0.342447
H       -5.023671    2.321826   -0.021363
H       -5.406008   -0.105914    0.363770
H       -1.217963   -3.172293    0.426053
N       -1.087262   -1.047618    0.105215
H       -2.761604    3.241273   -0.357837
S       -0.178669    1.856990   -0.379692
Pd       0.922486   -0.495856   -0.168259
C        3.277331    1.050099    0.890309
C        3.046504    0.343104   -0.439477
H        2.331705    1.355687    1.354649
H        3.758103    0.361657    1.596219
H        3.992284    0.067277   -0.900618
H        2.525164    0.938162   -1.198680
C        4.171853    2.290038    0.696833
H        5.146132    2.015065    0.277795
H        3.707280    3.019353    0.023986
H        4.345428    2.783072    1.658782
C        2.967701   -1.758666   -0.359633
C        1.725919   -2.391063   -0.051809
H        3.724169   -1.718927    0.418109
H        3.352425   -1.888045   -1.366567
H        1.238241   -2.975201   -0.831517
H        1.556418   -2.738770    0.967350

34
Pd-D-c_166, G=-1123.146571 a.u., freq(imag)=i368.40
C       -4.500083   -0.793156    0.346963
C       -3.283632   -1.449578    0.353974
C       -1.965864   -0.950008    0.160518
C       -4.815805    0.570343    0.147307
C       -1.663327    0.411236   -0.088857
C       -3.947043    1.613575   -0.097990
C       -2.543998    1.563262   -0.206235
H       -5.360400   -1.436337    0.525333
H       -3.331167   -2.520592    0.535149
H       -5.873139    0.820236    0.193921
H       -4.391518    2.599731   -0.224748
C       -0.397373    2.156696   -0.483561
H        0.524859    2.701118   -0.648399
C       -1.689099    2.662379   -0.459504
H       -1.991030    3.691612   -0.604157
N       -0.374691    0.815037   -0.263180
S       -0.672539   -2.109453    0.243314
Pd       1.168911   -0.685250   -0.154997
C        2.992222    1.552993    0.908055
C        2.903194    0.839171   -0.437605
H        2.003956    1.611716    1.376223
H        3.621208    0.971061    1.595727
H        3.855786    0.899867   -0.964482
H        2.170937    1.279380   -1.121773
C        3.582841    2.967803    0.773361
H        4.592608    2.938381    0.345631
H        2.965850    3.598839    0.122000
H        3.646155    3.460031    1.750907
C        3.477999   -1.174179   -0.379838
C        2.557311   -2.212739   -0.030829
H        4.213676   -0.877385    0.362963
H        3.854746   -1.173123   -1.398867
H        2.301844   -2.949875   -0.790163
H        2.565143   -2.593973    0.989269

34
Pd-D-c_167, G=-1123.172015 a.u., freq(imag)=i353.17
C       -3.335867   -1.573279    0.354967
C       -2.031481   -1.112060    0.182353
C       -1.842435    0.291697   -0.034541
C       -2.977723    1.170606   -0.064121
C       -4.280655    0.647054    0.116864
C       -4.444331   -0.707183    0.322058
H       -3.492814   -2.635187    0.519782
C       -2.742886    2.551321   -0.276366
H       -5.131375    1.322173    0.091041
H       -5.440235   -1.119488    0.461965
C       -1.458718    3.010900   -0.445352
C       -0.400313    2.081514   -0.404392
H       -3.589660    3.233072   -0.302033
H       -1.243166    4.061892   -0.608397
H        0.620786    2.426369   -0.534521
N       -0.569746    0.782469   -0.211256
S       -0.679584   -2.230665    0.238001
Pd       1.072317   -0.714717   -0.157049
C        2.901993    1.523788    0.907274
C        2.790109    0.822481   -0.443389
H        1.921922    1.588343    1.392993
H        3.529993    0.923689    1.579882
H        3.741505    0.874103   -0.973589
H        2.065097    1.273690   -1.129052
C        3.511501    2.932336    0.788316
H        4.514649    2.894264    0.346279
H        2.897036    3.584039    0.154751
H        3.595772    3.407613    1.772726
C        3.369316   -1.217583   -0.413970
C        2.454055   -2.256416   -0.069390
H        4.105764   -0.918972    0.326932
H        3.731299   -1.194105   -1.437765
H        2.173579   -2.976789   -0.834957
H        2.459468   -2.645416    0.947089

38
Pd-D-c_168, G=-1162.797777 a.u., freq(imag)=i342.91
C       -4.540406   -0.574351    0.046091
C       -3.324942   -1.261885    0.016169
C       -2.022797   -0.751287   -0.044882
C       -4.798934    0.800962    0.005706
C       -1.632497    0.588015   -0.126353
C       -3.889395    1.852076   -0.082248
C       -2.494775    1.788597   -0.146691
H       -5.420619   -1.210560    0.100123
H       -3.406273   -2.345683    0.033898
H       -5.847604    1.083400    0.040917
H       -4.314302    2.853525   -0.106085
C       -0.325665    2.334127   -0.264611
H        0.612032    2.872382   -0.328692
C       -1.604196    2.876078   -0.234008
H       -1.867088    3.924556   -0.268411
N       -0.331758    0.974932   -0.200150
S       -0.690965   -1.987397   -0.082328
C       -0.751644   -2.610425    1.650149
H        0.050583   -3.346622    1.737452
H       -0.594347   -1.796561    2.358764
H       -1.711536   -3.100382    1.825185
Pd       1.231343   -0.565487   -0.274291
C        3.065403    1.520500    0.985226
C        2.960924    0.964056   -0.430493
H        2.089800    1.510676    1.484176
H        3.724539    0.882167    1.587017
H        3.903751    1.079885   -0.961857
H        2.217320    1.455430   -1.066299
C        3.629610    2.953650    0.979579
H        4.629724    2.985040    0.532902
H        2.989929    3.639501    0.411377
H        3.705830    3.338102    2.002025
C        3.557835   -1.030239   -0.635970
C        2.629759   -2.082590   -0.368612
H        4.317435   -0.823868    0.111900
H        3.891341   -0.915433   -1.662932
H        2.340436   -2.731145   -1.194664
H        2.675302   -2.571877    0.604577

38
Pd-D-c_169, G=-1162.836338 a.u., freq(imag)=i332.16
C       -3.380418   -1.371755   -0.099198
C       -2.080900   -0.904075   -0.045457
C       -1.810290    0.494096   -0.079857
C       -2.922252    1.395543   -0.121802
C       -4.245096    0.881845   -0.158521
C       -4.471328   -0.475054   -0.154538
H       -3.566911   -2.441727   -0.098433
C       -2.653503    2.787139   -0.127162
H       -5.075268    1.581323   -0.196089
H       -5.482675   -0.866235   -0.193834
C       -1.351562    3.226340   -0.094708
C       -0.316694    2.269675   -0.077416
H       -3.482189    3.489163   -0.156386
H       -1.104111    4.282103   -0.091976
H        0.716196    2.602696   -0.067978
N       -0.516545    0.959342   -0.078370
S       -0.734074   -2.088391    0.060181
C       -0.739232   -2.473679    1.863126
H       -1.680386   -2.967606    2.113353
H        0.091004   -3.161486    2.039800
H       -0.609519   -1.566473    2.454356
Pd       1.115634   -0.606228   -0.264946
C        3.056688    1.422311    0.910036
C        2.825824    0.916336   -0.509958
H        2.127395    1.408425    1.491985
H        3.750439    0.750986    1.431386
H        3.726833    1.029149   -1.109944
H        2.047198    1.438293   -1.076261
C        3.648057    2.844927    0.911656
H        4.607153    2.875509    0.382801
H        2.978696    3.565234    0.426129
H        3.818706    3.186247    1.937958
C        3.395649   -1.096741   -0.823269
C        2.483142   -2.142161   -0.501929
H        4.211250   -0.903242   -0.133655
H        3.639048   -0.950908   -1.871217
H        2.106083   -2.765519   -1.311296
H        2.594360   -2.649031    0.456483

32
Pd-D-c_170, G=-1146.426741 a.u., freq(imag)=i385.70
C       -3.628778   -1.079300    0.351822
C       -2.282369   -0.822881    0.183541
C       -1.793177    0.453373   -0.073723
C       -2.708837    1.551762   -0.172115
C       -4.084332    1.303994   -0.002879
C       -4.526541    0.010143    0.253571
H       -4.802964    2.117116   -0.071646
H       -5.587876   -0.182340    0.383996
C       -0.579323    2.213446   -0.479295
H        0.323744    2.787230   -0.658163
N       -0.503104    0.858497   -0.259419
C       -1.880411    2.685900   -0.437818
H       -2.198414    3.710779   -0.578820
H       -3.989248   -2.082681    0.551763
Cl      -1.046995   -2.132433    0.286041
Pd       0.964801   -0.688477   -0.147913
C        2.834569    1.495625    0.888856
C        2.749562    0.769605   -0.451185
H        1.842885    1.563680    1.346253
H        3.463996    0.925546    1.585325
H        3.688037    0.857292   -0.998814
H        1.991901    1.176845   -1.127383
C        3.423259    2.907291    0.722555
H        4.434997    2.871755    0.299775
H        2.803917    3.521730    0.058962
H        3.480967    3.417365    1.690550
C        3.312707   -1.167880   -0.399984
C        2.369678   -2.183414   -0.026025
H        4.077238   -0.906747    0.327582
H        3.680460   -1.207869   -1.421954
H        2.105055   -2.931176   -0.774026
H        2.389040   -2.552709    0.999889

32
Pd-D-c_171, G=-786.054056 a.u., freq(imag)=i390.99
C       -3.479827   -1.377153    0.389944
C       -2.175839   -0.985571    0.203133
C       -1.817689    0.328826   -0.055991
C       -2.823211    1.338484   -0.139706
C       -4.169600    0.957641    0.048588
C       -4.479633   -0.373213    0.306561
H       -4.965765    1.696105   -0.006337
H       -5.516109   -0.665472    0.450772
C       -0.755979    2.179673   -0.470532
H        0.093968    2.827479   -0.658825
N       -0.563696    0.837027   -0.254289
C       -2.094667    2.539078   -0.412512
H       -2.497799    3.534450   -0.547641
H       -3.728861   -2.413375    0.591932
F       -1.113797   -1.906601    0.266209
Pd       0.879716   -0.722943   -0.127565
C        2.872775    1.368019    0.856366
C        2.762925    0.600002   -0.458835
H        1.886615    1.469464    1.319702
H        3.499876    0.811232    1.565378
H        3.701608    0.642433   -1.012311
H        2.019401    1.015751   -1.147439
C        3.480907    2.762925    0.632247
H        4.487077    2.696622    0.200041
H        2.862359    3.361808   -0.046074
H        3.557328    3.306300    1.580474
C        3.217069   -1.328880   -0.349603
C        2.201988   -2.269181    0.043057
H        3.996352   -1.109405    0.376912
H        3.592929   -1.432687   -1.364518
H        1.893499   -3.019980   -0.686268
H        2.185299   -2.609053    1.080043

40
Pd-D-c_172, G=-820.733324 a.u., freq(imag)=i375.06
C        2.759893    2.030055    0.071232
C        1.706835    1.121634    0.106508
C        1.986986   -0.225783   -0.110867
C        3.304010   -0.711662   -0.368309
C        4.354525    0.225513   -0.400526
C        4.073569    1.571710   -0.183171
H        2.589233    3.090546    0.237744
H        5.376944   -0.091110   -0.594212
H        4.882220    2.297734   -0.208065
C        1.796895   -2.390650   -0.374122
H        1.295112   -3.349183   -0.431988
C        0.147021    1.977481    1.754235
H       -0.912142    2.158488    1.968072
H        0.530966    1.232855    2.454156
H        0.695434    2.919335    1.897889
N        1.080540   -1.247781   -0.115690
N        0.300387    1.465617    0.372735
C       -0.197174    2.461789   -0.598804
H       -1.264274    2.638873   -0.429776
H        0.329386    3.422027   -0.504156
H       -0.051196    2.077893   -1.610535
C        3.147826   -2.124291   -0.534496
H        3.921401   -2.851301   -0.745605
Pd      -0.838087   -0.621800    0.202635
C       -3.396456    0.656199   -1.061646
C       -2.953993    0.281136    0.349506
H       -2.524781    0.855021   -1.695630
H       -3.920259   -0.190328   -1.525984
H       -3.815161    0.134913    1.003118
H       -2.371493    1.073164    0.833116
C       -4.328562    1.880227   -1.073036
H       -5.230565    1.696781   -0.476583
H       -3.832906    2.766614   -0.658826
H       -4.644555    2.121586   -2.094499
C       -2.844281   -1.800093    0.564378
C       -1.662399   -2.502668    0.170631
H       -3.696445   -1.821171   -0.108470
H       -3.113089   -1.829077    1.616764
H       -1.121459   -3.073393    0.923266
H       -1.605010   -2.905920   -0.839393

34
Pd-D-c_173, G=-800.161888 a.u., freq(imag)=i384.81
C       -4.312593   -1.124937    0.407494
C       -3.047139   -1.666056    0.384967
C       -1.781923   -1.027385    0.162697
C       -4.768978    0.207894    0.223209
C       -1.649215    0.373037   -0.084773
C       -4.023243    1.336871   -0.034815
C       -2.621210    1.430945   -0.176712
H       -5.106832   -1.844918    0.600709
H       -2.958966   -2.735788    0.557804
H       -5.845354    0.344469    0.296884
H       -4.572557    2.271181   -0.143752
C       -0.532997    2.209557   -0.496771
H        0.339199    2.827089   -0.679902
C       -1.863836    2.602268   -0.443475
H       -2.254627    3.602884   -0.577838
O       -0.724543   -1.766165    0.191006
N       -0.399326    0.872395   -0.281660
Pd       1.059139   -0.714122   -0.150672
C        3.068777    1.334724    0.907355
C        2.940712    0.598359   -0.424475
H        2.085796    1.448944    1.375906
H        3.676029    0.740939    1.604100
H        3.893877    0.604632   -0.954217
H        2.238726    1.075992   -1.117562
C        3.717469    2.718354    0.731506
H        4.722323    2.635946    0.299001
H        3.121173    3.356457    0.068274
H        3.807745    3.232050    1.695488
C        3.340740   -1.390206   -0.338482
C        2.306865   -2.322477    0.013531
H        4.103613   -1.179758    0.407550
H        3.733462   -1.463123   -1.349522
H        1.987733   -3.045653   -0.736410
H        2.259319   -2.684874    1.040425

36
Pd-D-c_174, G=-801.310445 a.u., freq(imag)=i388.22
C       -3.476025   -0.975212    0.315775
C       -2.131827   -0.697752    0.137381
C       -1.711256    0.613706   -0.084156
C       -2.632006    1.697505   -0.137449
C       -4.004051    1.413451    0.043451
C       -4.401332    0.101878    0.264045
H       -4.746212    2.207602    0.012394
H       -5.455437   -0.123274    0.404022
C       -0.507218    2.390240   -0.445794
H        0.389812    2.976917   -0.615791
N       -0.422613    1.031549   -0.269056
O       -1.079188   -1.633399    0.152574
C       -1.815772    2.847848   -0.375791
H       -2.142354    3.874552   -0.481168
C       -1.399017   -2.995708    0.422192
H       -0.459290   -3.547378    0.407718
H       -1.871494   -3.088325    1.406721
H       -2.072411   -3.387759   -0.348406
H       -3.835655   -1.983404    0.490077
Pd       0.896498   -0.631753   -0.179486
C        2.959235    1.337770    0.917575
C        2.818818    0.639274   -0.433059
H        1.974681    1.476329    1.374382
H        3.541907    0.710618    1.605949
H        3.763808    0.657061   -0.976843
H        2.105634    1.128631   -1.104453
C        3.653878    2.702153    0.770191
H        4.659608    2.595839    0.344656
H        3.081652    3.370428    0.116410
H        3.751337    3.193292    1.744811
C        3.193249   -1.324491   -0.408744
C        2.147075   -2.250833   -0.066558
H        3.972556   -1.159218    0.331672
H        3.573432   -1.389995   -1.425120
H        1.834258   -2.960813   -0.833841
H        2.124544   -2.643117    0.951641

36
Pd-D-c_175, G=-801.290072 a.u., freq(imag)=i396.93
C       -3.403765   -0.427965    0.240681
C       -2.070943   -0.083440    0.067867
C       -1.518266    1.195140   -0.137975
C       -2.521757    2.201163   -0.169884
C       -3.885911    1.893839   -0.000619
C       -4.367085    0.602479    0.206661
H       -2.233880    3.235505   -0.324613
H       -4.596650    2.716996   -0.035204
H       -5.425878    0.401515    0.331936
C        0.336540    2.645341   -0.504057
H        1.428474    2.623663   -0.596870
H       -0.057231    3.097766   -1.432054
H        0.100316    3.344003    0.318355
C       -2.119228   -2.290177    0.337592
H       -1.641273   -3.254625    0.406871
N       -0.171176    1.316088   -0.267562
O       -1.266547   -1.216251    0.122487
C       -3.403591   -1.869029    0.414254
H       -4.262067   -2.507334    0.575819
Pd       0.834800   -0.583932   -0.182339
C        3.274848    0.899707    0.929321
C        2.975254    0.270667   -0.430096
H        2.348738    1.258133    1.389742
H        3.685933    0.140994    1.609103
H        3.896659    0.104699   -0.989760
H        2.371524    0.904230   -1.087222
C        4.279003    2.058757    0.810903
H        5.232419    1.718754    0.387384
H        3.892764    2.857143    0.166872
H        4.485599    2.494553    1.794955
C        2.954528   -1.730578   -0.423758
C        1.753782   -2.420788   -0.050449
H        3.768916   -1.721752    0.296995
H        3.288596   -1.868818   -1.449030
H        1.281134   -3.056202   -0.800485
H        1.665246   -2.781655    0.975196

40
Pd-D-c_176, G=-1107.375237 a.u., freq(imag)=i404.71
C        3.037509    1.864432   -0.017532
C        1.898591    1.056747    0.034567
C        2.064653   -0.329001   -0.112790
C        3.345054   -0.935106   -0.313166
C        4.469036   -0.092660   -0.360100
C        4.307781    1.285588   -0.212984
H        2.955717    2.943810    0.091501
H        5.463751   -0.506882   -0.510650
H        5.180985    1.932043   -0.250083
C        1.715718   -2.487691   -0.277899
H        1.143759   -3.406843   -0.302775
C        0.097695    2.520247    1.834557
H       -0.922905    2.878348    2.011249
H        0.390533    1.877927    2.669882
H        0.772241    3.382506    1.797531
N        1.080132   -1.281738   -0.092668
C       -0.187948    2.829910   -1.013860
H       -1.213290    3.199872   -0.903544
H        0.503237    3.675462   -0.928394
H       -0.081076    2.387779   -2.008552
C        3.084480   -2.337176   -0.416770
H        3.803152   -3.131114   -0.573853
P        0.167869    1.537037    0.265389
Pd      -0.881661   -0.684657    0.195778
C       -3.483484    0.532222   -1.011335
C       -3.121702    0.029400    0.382758
H       -2.588979    0.884695   -1.536661
H       -3.879458   -0.296163   -1.614586
H       -4.021456   -0.245281    0.933439
H       -2.643793    0.792943    1.002632
C       -4.529269    1.659648   -0.964377
H       -5.453661    1.324013   -0.478557
H       -4.157283    2.526386   -0.404145
H       -4.785648    1.999904   -1.974511
C       -2.861939   -2.028578    0.480003
C       -1.604086   -2.634978    0.176563
H       -3.652861   -2.104891   -0.261276
H       -3.210782   -2.112955    1.505587
H       -1.072745   -3.150474    0.974211
H       -1.444512   -3.038287   -0.822197

34
Pd-D-c_177, G=-1123.146571 a.u., freq(imag)=i368.40
C       -4.500083   -0.793156    0.346963
C       -3.283632   -1.449578    0.353974
C       -1.965864   -0.950008    0.160518
C       -4.815805    0.570343    0.147307
C       -1.663327    0.411236   -0.088857
C       -3.947043    1.613575   -0.097990
C       -2.543998    1.563262   -0.206235
H       -5.360400   -1.436337    0.525334
H       -3.331167   -2.520592    0.535149
H       -5.873139    0.820236    0.193921
H       -4.391518    2.599731   -0.224748
C       -0.397373    2.156696   -0.483561
H        0.524859    2.701118   -0.648400
C       -1.689099    2.662379   -0.459504
H       -1.991030    3.691612   -0.604158
N       -0.374691    0.815037   -0.263180
S       -0.672539   -2.109453    0.243314
Pd       1.168911   -0.685250   -0.154997
C        2.992222    1.552993    0.908055
C        2.903194    0.839171   -0.437605
H        2.003956    1.611717    1.376223
H        3.621208    0.971061    1.595727
H        3.855786    0.899867   -0.964482
H        2.170937    1.279380   -1.121773
C        3.582841    2.967803    0.773361
H        4.592608    2.938381    0.345631
H        2.965850    3.598839    0.122000
H        3.646155    3.460031    1.750907
C        3.477999   -1.174179   -0.379838
C        2.557311   -2.212739   -0.030829
H        4.213676   -0.877385    0.362963
H        3.854746   -1.173123   -1.398867
H        2.301844   -2.949875   -0.790163
H        2.565143   -2.593973    0.989269

36
Pd-D-c_178, G=-1124.316088 a.u., freq(imag)=i375.20
C       -3.599417   -0.855989   -0.008983
C       -2.223968   -0.643628   -0.046177
C       -1.724214    0.660884   -0.115070
C       -2.599771    1.794120   -0.132768
C       -3.985771    1.562967   -0.078507
C       -4.468357    0.255888   -0.018427
H       -4.685610    2.395688   -0.089641
H       -5.540556    0.081560    0.015281
C       -0.439875    2.415641   -0.238667
H        0.486905    2.976183   -0.297287
N       -0.415609    1.042206   -0.179749
C       -1.728443    2.924732   -0.210812
H       -2.007651    3.970034   -0.242286
H       -4.003212   -1.864302    0.024275
S       -1.003171   -1.961295   -0.039960
C       -0.993560   -2.445150    1.737069
H       -0.194198   -3.177194    1.878164
H       -0.820927   -1.569110    2.363717
H       -1.956074   -2.900961    1.979988
Pd       0.967411   -0.584474   -0.284126
C        2.934011    1.408516    0.958418
C        2.781073    0.862313   -0.457890
H        1.956213    1.473149    1.446057
H        3.540535    0.719453    1.562325
H        3.717513    0.950379   -1.008400
H        2.039683    1.397261   -1.057895
C        3.603445    2.794117    0.961778
H        4.603492    2.755240    0.512304
H        3.011534    3.523573    0.396735
H        3.709112    3.171919    1.985191
C        3.256328   -1.138339   -0.661946
C        2.295257   -2.168005   -0.393716
H        4.040954   -0.979014    0.073021
H        3.593081   -1.044066   -1.690678
H        1.986788   -2.805160   -1.221532
H        2.341060   -2.671946    0.572246

40
Pd-D-c_179, G=-840.984350 a.u., freq(imag)=i367.22
C        3.373124   -0.671440   -0.365413
C        2.073422   -0.221810   -0.107473
C        1.712153    1.097144    0.121520
C        2.761126    2.021408    0.087274
C        4.081890    1.610098   -0.168605
C        4.407553    0.274370   -0.396381
H        2.563166    3.074640    0.259725
H        4.865806    2.360486   -0.187622
H        5.432820   -0.021743   -0.592763
C       -0.180308    2.445771   -0.577517
H       -1.244400    2.621793   -0.400438
H        0.347153    3.401511   -0.466087
H       -0.039524    2.078675   -1.596104
C        1.957793   -2.424620   -0.390507
H        1.402257   -3.347860   -0.432845
N        0.312488    1.428748    0.387170
C        0.161421    1.931220    1.781122
H        0.717394    2.865170    1.933505
H       -0.896038    2.122656    1.985349
H        0.530559    1.178782    2.480913
O        1.194227   -1.284361   -0.117657
C        3.259825   -2.105159   -0.543645
H        4.057641   -2.802170   -0.759465
Pd      -0.901124   -0.612225    0.206422
C       -3.408534    0.667912   -1.099493
C       -3.030403    0.268395    0.322032
H       -2.514737    0.835587   -1.710841
H       -3.962337   -0.146252   -1.582426
H       -3.908708    0.154903    0.956966
H       -2.415671    1.008254    0.847607
C       -4.281706    1.936314   -1.100704
H       -5.206871    1.782082   -0.534302
H       -3.757612    2.792019   -0.659329
H       -4.556341    2.205084   -2.125712
C       -3.003568   -1.763646    0.560235
C       -1.810304   -2.444039    0.168992
H       -3.848800   -1.799844   -0.120209
H       -3.273371   -1.801986    1.611866
H       -1.277769   -3.021565    0.926062
H       -1.745021   -2.835722   -0.846834

34
Pd-D-c_180, G=-820.402546 a.u., freq(imag)=i320.88
C       -4.267301   -1.379276    0.408325
C       -2.954272   -1.774904    0.372534
C       -1.752726   -1.008904    0.151651
C       -4.869417   -0.095296    0.241018
C       -1.821364    0.406176   -0.074893
C       -4.259958    1.105924   -0.004913
C       -2.862426    1.335587   -0.149183
H       -4.976373   -2.182258    0.596293
H       -2.746134   -2.829638    0.531235
H       -5.952854   -0.079697    0.321030
H       -4.895974    1.981776   -0.102036
C       -0.902937    2.381748   -0.471512
H       -0.047829    3.017937   -0.641914
C       -2.235755    2.606942   -0.407316
H       -2.736440    3.557548   -0.526761
O       -0.638775   -1.619034    0.163883
O       -0.625659    1.053785   -0.272558
Pd       1.215978   -0.661257   -0.157433
C        3.182474    1.324040    0.918685
C        3.062865    0.591993   -0.413213
H        2.216131    1.374132    1.435563
H        3.859381    0.773475    1.582921
H        4.019326    0.565174   -0.932761
H        2.371184    1.055477   -1.136256
C        3.724631    2.750953    0.710427
H        4.714772    2.735578    0.242034
H        3.061165    3.346238    0.072003
H        3.815087    3.265379    1.672417
C        3.448118   -1.448561   -0.338966
C        2.370784   -2.327888   -0.000504
H        4.193740   -1.246256    0.424618
H        3.839163   -1.515237   -1.349946
H        1.997121   -3.016204   -0.757919
H        2.272710   -2.674801    1.027955

32
Pd-D-c_181, G=-781.914349 a.u., freq(imag)=i342.38
C       -1.089971    2.351831   -0.491487
C       -2.433040    2.491766   -0.390050
C       -2.981051    1.180562   -0.101881
C       -1.876832    0.330035   -0.052524
C       -4.257810    0.632436    0.117540
C       -1.886187   -1.051915    0.197749
C       -3.183754   -1.564544    0.412911
C       -4.321116   -0.738083    0.370953
H       -5.153112    1.245305    0.091177
H       -0.286786    3.044408   -0.692707
H       -2.978922    3.418590   -0.505936
H       -5.292267   -1.195864    0.545087
O       -0.704308    1.037874   -0.290598
O       -0.785586   -1.782584    0.226880
H       -3.283831   -2.627089    0.614384
Pd       0.931570   -0.704242   -0.143396
C        2.829462    1.416988    0.865948
C        2.714408    0.653719   -0.449639
H        1.856928    1.473602    1.367887
H        3.498440    0.877604    1.549466
H        3.668338    0.648087   -0.977020
H        2.002133    1.098909   -1.159626
C        3.372696    2.840402    0.647375
H        4.366218    2.820993    0.183593
H        2.711930    3.423743   -0.005034
H        3.456151    3.373637    1.600956
C        3.164151   -1.383718   -0.326235
C        2.142031   -2.321050    0.039213
H        3.909589   -1.127105    0.421904
H        3.553653   -1.448250   -1.338393
H        1.801760   -3.043361   -0.700981
H        2.078779   -2.660968    1.071973

32
Pd-D-c_182, G=-1166.676883 a.u., freq(imag)=i317.21
C       -1.807185   -2.261049    0.373976
C       -3.139720   -2.068150    0.432147
C       -3.377083   -0.652456    0.236161
C       -2.109299   -0.081214    0.068449
C       -4.505160    0.179446    0.186217
C       -1.915961    1.273521   -0.145206
C       -3.033358    2.098602   -0.195044
C       -4.315254    1.542292   -0.028987
H       -5.502895   -0.227734    0.311954
H       -1.171016   -3.126569    0.465215
H       -3.881860   -2.836912    0.596994
H       -5.174523    2.203578   -0.071599
O       -1.132402   -1.051821    0.149922
H       -2.912741    3.163537   -0.361090
Cl      -0.280902    1.907690   -0.341277
Pd       1.029074   -0.505534   -0.179305
C        3.362132    1.042871    0.907936
C        3.121830    0.359878   -0.431292
H        2.420665    1.266128    1.422699
H        3.931205    0.377020    1.567403
H        4.058355    0.155785   -0.947372
H        2.525912    0.932630   -1.156529
C        4.149932    2.351642    0.697841
H        5.120338    2.161615    0.226523
H        3.597760    3.058169    0.068508
H        4.332442    2.833778    1.663271
C        3.118804   -1.699101   -0.386812
C        1.889819   -2.350634   -0.057666
H        3.888508   -1.663419    0.378804
H        3.486931   -1.832482   -1.399837
H        1.402794   -2.949328   -0.828530
H        1.738265   -2.691300    0.967653

32
Pd-D-c_183, G=-806.312647 a.u., freq(imag)=i306.61
C       -1.944563   -2.202854    0.386554
C       -3.250551   -1.870223    0.442489
C       -3.345775   -0.441311    0.212059
C       -2.027774   -0.015657    0.028601
C       -4.373824    0.512969    0.140140
C       -1.692650    1.301706   -0.220539
C       -2.694789    2.250243   -0.294196
C       -4.031677    1.840116   -0.111354
H       -5.411175    0.226585    0.276388
H       -1.399929   -3.127113    0.494936
H       -4.065486   -2.556495    0.626735
H       -4.813171    2.590429   -0.170616
O       -1.149712   -1.074370    0.130689
H       -2.444840    3.287308   -0.489925
F       -0.366037    1.618175   -0.386689
Pd       0.998927   -0.515846   -0.176537
C        3.096377    1.315081    0.861941
C        2.978194    0.537459   -0.442430
H        2.119594    1.451968    1.341172
H        3.722635    0.759964    1.570101
H        3.945184    0.430762   -0.931212
H        2.329393    0.995729   -1.207196
C        3.723807    2.697697    0.593436
H        4.723309    2.603196    0.155317
H        3.106478    3.293784   -0.087216
H        3.818353    3.250328    1.533309
C        3.187075   -1.489268   -0.299956
C        2.023168   -2.260610    0.025086
H        3.927370   -1.351290    0.483382
H        3.598394   -1.629979   -1.295389
H        1.623154   -2.934958   -0.733128
H        1.880018   -2.582007    1.057751

36
Pd-D-c_184, G=-821.571740 a.u., freq(imag)=i324.42
C       -1.946256   -2.338227    0.343885
C       -3.254703   -2.019917    0.427104
C       -3.363489   -0.584869    0.251075
C       -2.055861   -0.136594    0.068597
C       -4.404498    0.358573    0.226304
C       -1.695472    1.189874   -0.138706
C       -2.733982    2.117830   -0.162458
C       -4.067012    1.691226    0.019536
H       -5.438051    0.059496    0.363006
H       -1.393007   -3.261177    0.412519
H       -4.061993   -2.719195    0.595147
H       -4.850570    2.441777   -0.005039
O       -1.168853   -1.194866    0.121626
O       -0.346154    1.447399   -0.298310
H       -2.534432    3.171049   -0.319737
C        0.036848    2.810003   -0.546657
H       -0.423237    3.171969   -1.471054
H       -0.250198    3.445401    0.296579
H        1.121583    2.808348   -0.651180
Pd       0.953370   -0.603152   -0.187839
C        3.218187    0.989902    0.970023
C        3.003155    0.342299   -0.393257
H        2.263398    1.224779    1.454849
H        3.740247    0.290845    1.634128
H        3.948918    0.193155   -0.911901
H        2.394048    0.922928   -1.102199
C        4.056832    2.275510    0.832611
H        5.041349    2.063599    0.401416
H        3.563211    3.017726    0.194847
H        4.210736    2.729508    1.816538
C        3.078793   -1.709569   -0.409934
C        1.874424   -2.413429   -0.093376
H        3.849920   -1.665110    0.353801
H        3.450196   -1.805475   -1.426072
H        1.412654   -3.018759   -0.874483
H        1.738458   -2.781789    0.924412

38
Pd-D-c_185, G=-1126.404508 a.u., freq(imag)=i273.56
C        4.462646   -0.780405    0.251058
C        3.225646   -1.322437   -0.014924
C        1.950812   -0.702533   -0.233155
C        4.884162    0.575945    0.384082
C        1.813160    0.711000   -0.099491
C        4.116402    1.707131    0.323213
C        2.707528    1.768662    0.122400
H        5.260192   -1.510483    0.369080
H        3.218896   -2.405621   -0.079783
H        5.946554    0.718221    0.562205
H        4.616612    2.662765    0.456950
C        0.635396    2.599158   -0.082153
H       -0.294823    3.139777   -0.166467
C        1.918741    2.972272    0.122895
H        2.285807    3.979813    0.259466
O        0.545303    1.235905   -0.214392
P        0.544334   -1.617834   -0.800122
C        0.912832   -3.406965   -0.462134
H        0.007456   -3.970103   -0.707574
H        1.712114   -3.782469   -1.108575
H        1.167529   -3.600564    0.585079
Pd      -1.353868   -0.532772    0.099561
C       -3.409304    1.473892   -0.691358
C       -2.959493    0.940801    0.659140
H       -2.609881    1.394925   -1.439862
H       -4.245068    0.871425   -1.067065
H       -3.751435    0.993417    1.403319
H       -2.087122    1.450868    1.098229
C       -3.858508    2.946028   -0.582507
H       -4.692336    3.055067    0.119205
H       -3.043971    3.593731   -0.236641
H       -4.187760    3.313419   -1.559866
C       -3.399989   -1.193897    1.000771
C       -2.511741   -2.200190    0.521323
H       -4.307267   -0.998351    0.438102
H       -3.477672   -1.053189    2.074155
H       -1.960560   -2.799249    1.243279
H       -2.736526   -2.696393   -0.421010

40
Pd-D-c_186, G=-1127.645178 a.u., freq(imag)=i261.10
C       -2.627916    2.003570   -0.161872
C       -1.753501    0.909654   -0.095102
C       -2.143524   -0.411293    0.108430
C       -3.524146   -0.616976    0.254608
C       -4.430864    0.454119    0.194585
C       -4.001272    1.764790   -0.012331
H       -3.907686   -1.620359    0.416862
H       -5.490859    0.252301    0.312208
H       -4.716603    2.580016   -0.056634
C       -1.341616   -2.948363   -1.105139
H       -0.636500   -3.785495   -1.085183
H       -2.348149   -3.332697   -0.911435
H       -1.317868   -2.494184   -2.099456
C       -0.517298    2.717265   -0.437178
H        0.432751    3.206945   -0.582094
C       -1.074964   -2.572418    1.766003
H       -2.090113   -2.970757    1.861962
H       -0.363850   -3.401911    1.833669
H       -0.883752   -1.880015    2.590320
O       -0.451579    1.335659   -0.262118
C       -1.790877    3.162408   -0.385206
H       -2.107904    4.190424   -0.491888
P       -0.852577   -1.699179    0.158340
Pd       1.171767   -0.518968   -0.188686
C        2.930545    1.626210    0.907393
C        2.862853    0.947321   -0.451090
H        1.944916    1.659209    1.388180
H        3.584962    1.053858    1.576179
H        3.833630    0.924788   -0.940351
H        2.163058    1.397446   -1.169440
C        3.481198    3.062096    0.778604
H        4.489635    3.062470    0.351280
H        2.846244    3.684677    0.137549
H        3.530371    3.536530    1.764016
C        3.393755   -1.212133   -0.441173
C        2.406920   -2.190568   -0.137953
H        4.104074   -0.935008    0.330658
H        3.763061   -1.158219   -1.460031
H        2.084688   -2.865040   -0.928867
H        2.370151   -2.604125    0.868421

34
Pd-D-c_187, G=-1143.378326 a.u., freq(imag)=i297.44
C       -4.487181   -1.042757    0.338615
C       -3.220388   -1.582668    0.348764
C       -1.935299   -0.976381    0.160797
C       -4.930351    0.293881    0.138338
C       -1.819596    0.418621   -0.078826
C       -4.168490    1.408930   -0.098894
C       -2.752745    1.465788   -0.196083
H       -5.284343   -1.761619    0.512300
H       -3.170172   -2.653409    0.527295
H       -6.006044    0.441124    0.180496
H       -4.688355    2.354623   -0.227275
C       -0.687832    2.293418   -0.461750
H        0.235178    2.833686   -0.606285
C       -1.989232    2.659206   -0.442867
H       -2.383614    3.655632   -0.584763
O       -0.559633    0.945786   -0.244288
S       -0.580106   -2.022267    0.247296
Pd       1.327469   -0.651403   -0.149732
C        3.014471    1.578358    0.919845
C        2.959467    0.872451   -0.427952
H        2.049674    1.525274    1.439942
H        3.740607    1.075568    1.569825
H        3.912377    0.937862   -0.949247
H        2.214062    1.269322   -1.135053
C        3.425717    3.054971    0.754115
H        4.412258    3.141948    0.286276
H        2.712430    3.608733    0.131431
H        3.470321    3.547776    1.730664
C        3.607804   -1.184061   -0.401856
C        2.675783   -2.207891   -0.060308
H        4.324778   -0.872161    0.351169
H        3.967578   -1.152310   -1.425523
H        2.376705   -2.920119   -0.827391
H        2.658989   -2.588584    0.959772

32
Pd-D-c_188, G=-1104.894340 a.u., freq(imag)=i402.47
C       -1.931283   -2.231423    0.349083
C       -3.252666   -1.957457    0.427083
C       -3.406280   -0.528618    0.239870
C       -2.113923   -0.030306    0.056009
C       -4.477300    0.379451    0.206126
C       -1.751618    1.297952   -0.160316
C       -2.850403    2.176041   -0.187961
C       -4.169325    1.722398   -0.009383
H       -5.502798    0.050111    0.341304
H       -1.349381   -3.136188    0.425948
H       -4.036225   -2.683149    0.598485
H       -4.975050    2.451448   -0.041649
O       -1.197525   -1.074947    0.121552
H       -2.664671    3.233387   -0.351547
S       -0.065740    1.771356   -0.361109
Pd       0.915703   -0.489195   -0.181119
C        3.409196    0.984862    0.892273
C        3.097064    0.318111   -0.444329
H        2.484400    1.300444    1.384211
H        3.898221    0.266502    1.564645
H        4.012868    0.111624   -0.999011
H        2.506088    0.945987   -1.118299
C        4.326989    2.204154    0.700074
H        5.277168    1.921108    0.229846
H        3.849355    2.961443    0.068392
H        4.555279    2.670164    1.665242
C        3.022039   -1.678572   -0.373807
C        1.803990   -2.346236   -0.007111
H        3.822665   -1.671752    0.362030
H        3.370438   -1.853566   -1.388498
H        1.332289   -2.985803   -0.754117
H        1.690201   -2.683064    1.024152

36
Pd-D-c_189, G=-1144.563626 a.u., freq(imag)=i352.98
C       -1.897617   -2.280287    0.701847
C       -3.223333   -2.094181    0.536946
C       -3.411254   -0.717040    0.128334
C       -2.129258   -0.157519    0.082093
C       -4.504134    0.097883   -0.203194
C       -1.855967    1.157228   -0.274962
C       -2.958119    1.948538   -0.614330
C       -4.260612    1.420404   -0.570502
H       -5.516575   -0.292430   -0.181175
H       -1.291901   -3.119838    1.003555
H       -3.989302   -2.841771    0.689975
H       -5.093794    2.062065   -0.838640
O       -1.186962   -1.103585    0.434890
H       -2.802003    2.978549   -0.919692
S       -0.167393    1.753700   -0.316352
C       -0.027598    2.565638    1.332096
H        0.993670    2.946492    1.410795
H       -0.728244    3.401561    1.376495
H       -0.227719    1.855523    2.135907
Pd       0.954345   -0.585859   -0.123006
C        3.618910    0.758095    0.575048
C        3.096382    0.099000   -0.694466
H        2.796231    1.074733    1.226366
H        4.210161    0.038431    1.154047
H        3.912927   -0.194405   -1.352348
H        2.458159    0.735909   -1.316832
C        4.497549    1.974419    0.225808
H        5.357406    1.680667   -0.386197
H        3.933960    2.733913   -0.327844
H        4.880357    2.438162    1.140667
C        2.931411   -1.936391   -0.580926
C        1.729158   -2.478543   -0.031071
H        3.818956   -1.949229    0.045089
H        3.117776   -2.132506   -1.632846
H        1.088698   -3.073011   -0.684008
H        1.722221   -2.767264    1.021171

38
Pd-D-c_190, G=-836.007793 a.u., freq(imag)=i380.41
C       -1.729197    2.888849   -0.026467
C       -0.564039    3.556243   -0.186094
C       -0.035878    1.348033   -0.153529
H       -0.366103    4.615095   -0.252415
N        0.450583    2.603405   -0.257148
N       -1.393397    1.534858   -0.007461
C        1.858205    2.947274   -0.465424
H        2.134826    2.807936   -1.514213
H        2.008921    3.992900   -0.192286
H        2.485478    2.324286    0.170772
H       -2.735609    3.259607    0.072394
C       -2.268597    0.437287    0.132978
C       -3.638808    0.593883    0.339592
N       -1.681823   -0.772516    0.054043
C       -4.424577   -0.548217    0.466226
H       -4.084946    1.578397    0.404724
C       -2.451338   -1.869443    0.181379
C       -3.823822   -1.804466    0.386455
H       -5.493636   -0.453348    0.627615
H       -1.938782   -2.820907    0.113758
H       -4.400297   -2.717639    0.481300
Pd       0.452380   -0.742501   -0.228103
C        3.197093   -0.301245    1.080662
C        2.787022   -0.614900   -0.356257
H        2.455102    0.347684    1.561244
H        3.213575   -1.223432    1.675202
H        3.613104   -1.071450   -0.899351
H        2.523239    0.259564   -0.954855
C        4.589987    0.351464    1.145661
H        5.356974   -0.313403    0.732401
H        4.628954    1.290227    0.579858
H        4.863335    0.574789    2.182321
C        2.071512   -2.527801   -0.629535
C        0.696683   -2.795731   -0.360871
H        2.803344   -2.859472    0.101050
H        2.399121   -2.619170   -1.661141
H        0.071445   -3.113129   -1.195746
H        0.439491   -3.231083    0.605413

40
Pd-D-c_191, G=-912.221430 a.u., freq(imag)=i378.12
C       -2.118317    2.199980   -0.052286
C       -1.174061    3.180151   -0.201259
C       -0.034119    1.198000   -0.191787
H       -1.275473    4.253052   -0.252683
N        0.061701    2.547558   -0.278978
N       -1.383876    1.002982   -0.052669
C        1.310386    3.283855   -0.478130
H        1.422385    3.561164   -1.530300
H        1.299098    4.187093    0.135845
H        2.144843    2.656548   -0.172164
C       -1.980399   -0.241419    0.076742
C       -3.379550   -0.308262    0.225345
N       -1.158464   -1.301749    0.047165
C       -3.923603   -1.597441    0.356171
C       -1.708906   -2.520658    0.176064
C       -3.083838   -2.705441    0.332944
H       -4.996425   -1.718552    0.474635
H       -1.027205   -3.362270    0.151099
H       -3.479356   -3.709995    0.433086
C       -4.146876    0.922071    0.231675
H       -5.223901    0.854415    0.346135
C       -3.542025    2.131647    0.096840
H       -4.113869    3.052946    0.099628
Pd       0.927282   -0.754202   -0.213399
C        3.474874    0.395264    1.053555
C        3.163137   -0.090295   -0.359767
H        2.593695    0.867452    1.503330
H        3.717007   -0.459494    1.697677
H        4.078594   -0.369852   -0.878733
H        2.701866    0.657717   -1.009272
C        4.662202    1.375407    1.067108
H        5.571732    0.900108    0.682489
H        4.467958    2.261765    0.450918
H        4.867975    1.716949    2.087050
C        2.916167   -2.131067   -0.527794
C        1.634406   -2.697371   -0.259742
H        3.688697   -2.247578    0.226572
H        3.277471   -2.194276   -1.550122
H        1.114744   -3.184793   -1.084850
H        1.462814   -3.137148    0.723305

36
Pd-D-c_192, G=-797.478816 a.u., freq(imag)=i408.76
C       -2.182112    2.626955    0.052902
C       -2.432069    0.127653    0.194201
C       -3.773314   -0.137216    0.423740
C       -1.101763    3.431519   -0.138417
C       -0.355050    1.284839   -0.146181
H       -1.022616    4.506106   -0.197304
N        0.002378    2.597655   -0.254300
N       -1.706265    1.328910    0.044966
C        1.353117    3.070900   -0.517308
H        1.634702    2.893510   -1.560543
H        1.399358    4.143709   -0.316847
H        2.061028    2.561409    0.138110
C       -2.575889   -2.050785    0.273671
H       -2.234065   -3.076426    0.243020
C       -3.859439   -1.554715    0.473658
H       -4.755608   -2.140008    0.636453
H       -3.224805    2.860763    0.195923
H       -4.578370    0.576877    0.540284
N       -1.699855   -1.014173    0.100692
Pd       0.326672   -0.758138   -0.209612
C        3.083913   -0.031482    1.010600
C        2.645865   -0.415648   -0.401281
H        2.298541    0.552474    1.504716
H        3.207243   -0.935518    1.622616
H        3.495120   -0.797485   -0.968966
H        2.285846    0.433336   -0.987663
C        4.407820    0.752835    1.023969
H        5.221120    0.161476    0.585477
H        4.333144    1.683417    0.447164
H        4.700102    1.017603    2.047050
C        2.069573   -2.383872   -0.581752
C        0.734315   -2.794076   -0.278848
H        2.848558   -2.624362    0.137665
H        2.388593   -2.482117   -1.616242
H        0.122060   -3.192316   -1.085893
H        0.529538   -3.216312    0.703894

38
Pd-D-c_193, G=-873.687609 a.u., freq(imag)=i400.88
C       -2.482762    1.826550   -0.016400
C       -1.961403   -0.521004    0.099468
C       -3.295392   -0.887376    0.275200
C       -4.256942    0.172374    0.304138
C       -3.867299    1.489119    0.163355
C       -1.691773    2.949279   -0.186007
C       -0.264379    1.150190   -0.208847
H       -5.312979   -0.049596    0.437819
H       -4.599015    2.289378    0.185194
H       -1.946816    3.996035   -0.234973
N       -0.374097    2.507756   -0.295856
N       -1.561703    0.776972   -0.039968
C        0.745406    3.409907   -0.514526
H        0.693184    3.856065   -1.513587
H        0.736210    4.209557    0.232780
H        1.673349    2.847078   -0.421071
C       -1.881977   -2.660758    0.243670
H       -1.433555   -3.645288    0.264354
C       -3.222370   -2.320639    0.369877
H       -4.042550   -3.012521    0.511800
N       -1.090299   -1.531847    0.073413
Pd       0.868420   -0.776507   -0.203873
C        3.300023    0.673622    1.010986
C        3.022187    0.109107   -0.379910
H        2.375284    1.060975    1.452362
H        3.638846   -0.129352    1.679763
H        3.958073   -0.087108   -0.903377
H        2.478118    0.798301   -1.031187
C        4.370659    1.778740    0.985873
H        5.322984    1.399718    0.594894
H        4.066813    2.620514    0.351072
H        4.553950    2.171183    1.992968
C        2.946963   -1.950236   -0.464427
C        1.733272   -2.653308   -0.184573
H        3.726467   -1.965683    0.293114
H        3.324230   -2.013417   -1.481628
H        1.264380   -3.213518   -0.991695
H        1.593142   -3.076572    0.809153

35
Pd-D-c_194, G=-780.285676 a.u., freq(imag)=i373.96
C       -1.274719    1.675510   -0.085095
C       -1.505083    3.064578   -0.127018
C       -0.253608    3.663433   -0.319079
C        0.683158    2.616393   -0.385603
N        0.072527    1.423279   -0.244634
H       -2.459102    3.568143   -0.030263
H       -0.040001    4.721799   -0.400536
H        1.756263    2.685663   -0.525469
C       -2.153941    0.560461    0.083109
C       -3.552862    0.675836    0.261302
N       -1.581118   -0.686780    0.068064
C       -4.329940   -0.454695    0.419510
H       -3.997050    1.665232    0.271111
C       -2.350034   -1.779992    0.224695
C       -3.722396   -1.721159    0.402920
H       -5.404127   -0.362435    0.556291
H       -1.829522   -2.731114    0.203972
H       -4.296078   -2.633309    0.524723
Pd       0.511058   -0.659068   -0.211629
C        3.198935    0.189748    0.977024
C        2.793479   -0.318237   -0.404697
H        2.376125    0.751414    1.430218
H        3.400849   -0.660421    1.643230
H        3.656627   -0.732506   -0.926096
H        2.417117    0.469445   -1.064956
C        4.452212    1.079575    0.910201
H        5.307519    0.534240    0.491870
H        4.280209    1.962153    0.282881
H        4.733883    1.431164    1.909437
C        2.232971   -2.291077   -0.459537
C        0.882776   -2.683947   -0.174403
H        2.986912   -2.488059    0.298477
H        2.583210   -2.459861   -1.474384
H        0.311871   -3.146435   -0.979930
H        0.661109   -3.072033    0.820413

35
Pd-D-c_195, G=-800.531742 a.u., freq(imag)=i349.28
C       -2.174535   -2.506337    0.314537
C       -3.498340   -2.237277    0.442697
C       -3.645259   -0.818007    0.340389
C       -2.397931   -0.290996    0.154193
O       -1.480340   -1.329846    0.136931
H       -1.580296   -3.405835    0.323616
H       -4.285830   -2.961772    0.593631
H       -4.572498   -0.266096    0.399766
C       -1.867933    1.051821   -0.017079
C       -2.720409    2.166441   -0.009024
N       -0.527685    1.187571   -0.183192
C       -2.182815    3.436158   -0.174237
H       -3.787656    2.030328    0.125386
C       -0.023068    2.421997   -0.340737
C       -0.803037    3.572047   -0.343826
H       -2.829784    4.307786   -0.170748
H        1.053218    2.486883   -0.467909
H       -0.339502    4.543357   -0.475765
Pd       0.647869   -0.741434   -0.188555
C        3.040989    0.733937    0.960288
C        2.763894    0.144553   -0.419996
H        2.109813    1.018459    1.462935
H        3.514650   -0.023086    1.597061
H        3.693197   -0.011398   -0.966493
H        2.167194    0.776464   -1.089113
C        3.971103    1.957146    0.859982
H        4.933937    1.689103    0.410779
H        3.529452    2.755491    0.252040
H        4.167445    2.365996    1.856282
C        2.771308   -1.881494   -0.508491
C        1.559044   -2.567009   -0.181677
H        3.568973   -1.896412    0.228982
H        3.111599   -1.958720   -1.537242
H        1.071837   -3.142927   -0.969996
H        1.450749   -2.973769    0.825100

37
Pd-D-c_196, G=-876.719569 a.u., freq(imag)=i357.90
C       -4.384413   -0.377861    0.263216
C       -3.165925   -1.076434    0.243739
C       -1.883279   -0.522900    0.073895
C       -4.597466    0.992771    0.121892
C       -1.444389    0.780774   -0.112975
C       -3.675550    2.033733   -0.074850
C       -2.285236    1.974466   -0.182477
H       -5.273600   -0.986981    0.406954
H       -5.637297    1.304031    0.171380
H       -4.108341    3.028942   -0.154982
O       -0.941747   -1.524104    0.112225
N       -0.142390    1.099747   -0.257324
C       -0.104183    2.462303   -0.419320
H        0.845333    2.965526   -0.555965
C       -1.623323   -2.721159    0.306996
C       -2.950403   -2.502635    0.391136
H       -3.713218   -3.253848    0.541268
H       -1.002549   -3.601741    0.358289
C       -1.363446    3.036171   -0.381949
H       -1.602175    4.085783   -0.484462
Pd       1.221012   -0.641442   -0.187652
C        3.378116    1.168938    0.978929
C        3.220605    0.521667   -0.392867
H        2.404948    1.303611    1.463016
H        3.965656    0.515367    1.635312
H        4.171662    0.490054   -0.923285
H        2.544687    1.049978   -1.074599
C        4.087396    2.530194    0.857086
H        5.086588    2.422149    0.420263
H        3.519930    3.226788    0.229057
H        4.200525    2.987587    1.845245
C        3.496531   -1.474861   -0.429601
C        2.380014   -2.315548   -0.113087
H        4.272474   -1.372968    0.324290
H        3.871371   -1.533228   -1.447687
H        2.002074   -2.973666   -0.897595
H        2.305804   -2.714127    0.900411

33
Pd-D-c_197, G=-762.005033 a.u., freq(imag)=i385.74
C       -2.642237   -1.930074    0.336229
C       -3.884364   -1.403879    0.464462
C       -3.767842    0.020597    0.340602
C       -2.444499    0.313623    0.139307
O       -1.738827   -0.895163    0.135788
H       -2.221362   -2.921535    0.357209
H       -4.794116   -1.964840    0.630641
H       -4.568850    0.743391    0.393688
C       -1.635236    1.479814   -0.058498
C       -1.976901    2.837273   -0.113386
N       -0.273011    1.330821   -0.233280
C       -0.774412    3.537177   -0.330873
H       -2.970394    3.255095   -0.007387
C        0.239160    2.577224   -0.397914
H       -0.652435    4.608848   -0.427249
H        1.301482    2.728583   -0.553904
Pd       0.426163   -0.676108   -0.191182
C        3.024151    0.451818    0.939831
C        2.666228   -0.126118   -0.428464
H        2.145123    0.919582    1.393654
H        3.337996   -0.354384    1.616626
H        3.567423   -0.409278   -0.973281
H        2.163500    0.589442   -1.087863
C        4.157199    1.486207    0.831555
H        5.067037    1.040724    0.410039
H        3.867502    2.327331    0.191286
H        4.406910    1.890331    1.818915
C        2.359098   -2.094292   -0.457638
C        1.061848   -2.623895   -0.130174
H        3.147602   -2.224722    0.280155
H        2.695191   -2.259008   -1.478399
H        0.526478   -3.165244   -0.911423
H        0.905959   -3.010658    0.878112

39
Pd-D-s_001, G=-853.179200 a.u., freq(imag)=i347.65
C       -3.957853   -0.135967    0.452601
C       -3.427537    1.113786    0.392225
C       -1.738970   -0.408992    0.069900
N       -2.924018   -1.042724    0.257932
H       -4.976745   -0.450435    0.616903
H       -3.881641    2.085430    0.495806
C       -1.224114    3.231236    0.007388
C        0.039571    3.696224   -0.172586
H       -2.162866    3.747136    0.124610
H        0.403786    4.709681   -0.241065
N       -1.084038    1.853573    0.023295
N       -2.079537    0.906917    0.155819
N        0.882042    2.595066   -0.259967
C        0.199790    1.426377   -0.143351
C       -3.115917   -2.494968    0.252597
H       -4.154699   -2.707018    0.508314
H       -2.900275   -2.900630   -0.737567
H       -2.463533   -2.959125    0.992950
C        2.324825    2.706220   -0.487560
H        2.622179    3.744831   -0.335835
H        2.861109    2.077565    0.222761
H        2.572881    2.409556   -1.509802
Pd       0.278497   -0.747306   -0.229025
C        2.608763   -0.903600   -0.379751
C        3.064330   -0.671424    1.058212
H        2.517870    0.005693   -0.976146
H        3.330866   -1.517776   -0.914263
H        2.912462   -1.582671    1.651222
H        2.449018    0.098736    1.539643
C        4.552008   -0.280319    1.134995
H        5.188735   -1.070960    0.722060
H        4.763010    0.637514    0.572633
H        4.856061   -0.113275    2.173975
C        1.553208   -2.738760   -0.668233
C        0.159499   -2.830413   -0.399228
H        2.241900   -3.147943    0.063628
H        1.874670   -2.840188   -1.700150
H       -0.147452   -3.251550    0.556419
H       -0.504967   -3.044738   -1.233726

41
Pd-D-s_002, G=-929.386470 a.u., freq(imag)=i347.59
C       -3.400006   -1.608717    0.322615
C       -3.276933   -0.242061    0.230804
C       -1.167074   -1.194880    0.058334
N       -2.124803   -2.154446    0.220592
H       -4.275883   -2.224885    0.452881
C       -2.117866    2.313636   -0.032835
C       -1.175011    3.302974   -0.180345
H       -1.286648    4.375284   -0.225079
N       -1.347438    1.157566   -0.048965
N       -1.908680   -0.069953    0.073591
N        0.067587    2.684656   -0.267802
C       -0.015628    1.321862   -0.189153
C       -1.865288   -3.595413    0.235300
H       -2.669332   -4.094017    0.778969
H       -1.821106   -3.984682   -0.785645
H       -0.920196   -3.783992    0.742379
C        1.312309    3.425828   -0.478083
H        1.263362    4.372737    0.063438
H        2.143648    2.838420   -0.092252
H        1.462919    3.623333   -1.543377
C       -3.545310    2.174178    0.126994
H       -4.158333    3.067694    0.142706
C       -4.106275    0.938841    0.255770
H       -5.176836    0.822718    0.376899
Pd       0.863506   -0.743348   -0.205757
C        3.073983   -0.023998   -0.388143
C        3.409883    0.445502    1.023612
H        2.635403    0.743971   -1.029015
H        3.972356   -0.350333   -0.908233
H        3.637633   -0.417983    1.661898
H        2.544107    0.935818    1.484600
C        4.620691    1.397618    1.035781
H        5.515448    0.903326    0.640739
H        4.443404    2.291818    0.425593
H        4.842560    1.728204    2.056191
C        2.781159   -2.135319   -0.558691
C        1.516499   -2.721841   -0.270229
H        3.564515   -2.219381    0.187470
H        3.126847   -2.168419   -1.587150
H        1.374210   -3.168978    0.712567
H        0.983176   -3.210656   -1.083046

23
Pd-D-s_003, G=-1321.253986 a.u., freq(imag)=i311.72
C       -2.705433    1.640801   -0.078174
H       -3.331582    2.520466   -0.172237
C       -3.219502    0.456617    0.228858
H       -4.279890    0.312971    0.399319
Cl      -2.311327   -1.031501    0.410253
Cl      -1.017871    1.971304   -0.367585
Pd       0.110154   -0.516803   -0.119727
C        2.258888    0.154786   -0.517333
C        2.615036    0.888044    0.766837
H        1.678513    0.730279   -1.252717
H        3.147951   -0.169524   -1.054624
H        3.154060    0.214076    1.442721
H        1.720911    1.223826    1.304770
C        3.503331    2.107417    0.443817
H        4.431422    1.803830   -0.052200
H        2.987335    2.822781   -0.205823
H        3.769641    2.625947    1.370095
C        2.075760   -1.908111   -0.342136
C        0.816710   -2.432551    0.078155
H        2.879870   -1.886689    0.387596
H        2.382662   -2.124399   -1.361149
H        0.680803   -2.694415    1.128051
H        0.238854   -3.024882   -0.631841

29
Pd-D-s_004, G=-1474.869854 a.u., freq(imag)=i314.52
C        3.276203    1.736843    0.368263
C        2.218288    0.903479    0.007921
C        2.449031   -0.452035   -0.231907
C        3.729902   -0.987089   -0.114424
C        4.787183   -0.150318    0.243404
C        4.560799    1.205503    0.483398
H        3.089495    2.789083    0.553872
H        3.893330   -2.042785   -0.302872
H        5.785542   -0.565308    0.335036
H        5.381901    1.857141    0.763701
Cl       1.148104   -1.557400   -0.721257
Cl       0.611251    1.621593   -0.138607
Pd      -1.014896   -0.554893    0.086604
C       -2.900777    0.596295    0.664540
C       -3.298402    1.256211   -0.647508
H       -2.111946    1.108153    1.234128
H       -3.743427    0.527490    1.349875
H       -4.054355    0.646770   -1.156429
H       -2.447908    1.337983   -1.334495
C       -3.871841    2.662174   -0.376768
H       -4.756021    2.614189    0.267975
H       -3.133851    3.313281    0.104394
H       -4.167804    3.129755   -1.321041
C       -3.152824   -1.461243    0.733131
C       -2.104430   -2.284097    0.219553
H       -4.042151   -1.341778    0.121171
H       -3.333828   -1.507870    1.802935
H       -2.189716   -2.670327   -0.796790
H       -1.551877   -2.916342    0.914805

23
Pd-D-s_005, G=-600.516417 a.u., freq(imag)=i314.61
C       -2.712970    1.610307   -0.135062
H       -3.264649    2.529010   -0.281573
C       -3.225226    0.456678    0.260677
H       -4.260847    0.256288    0.496038
F       -2.415315   -0.643327    0.409095
F       -1.379848    1.719155   -0.398560
Pd      -0.144498   -0.445904   -0.087771
C        1.995044    0.158332   -0.551254
C        2.370687    0.990269    0.667708
H        1.378066    0.676279   -1.305071
H        2.875486   -0.168148   -1.103211
H        2.953028    0.380833    1.368390
H        1.483310    1.336139    1.211642
C        3.204620    2.211203    0.230461
H        4.125536    1.903656   -0.276550
H        2.641527    2.862230   -0.446884
H        3.484474    2.800842    1.108870
C        1.832223   -1.837040   -0.226199
C        0.568509   -2.315911    0.250694
H        2.646643   -1.784728    0.491531
H        2.124571   -2.153927   -1.223409
H        0.440241   -2.488633    1.320759
H       -0.021338   -2.963740   -0.400025

29
Pd-D-s_006, G=-754.140605 a.u., freq(imag)=i317.57
C       -3.172558    1.677546   -0.327520
C       -2.118520    0.792652   -0.180562
C       -2.341618   -0.529438    0.174230
C       -3.616724   -1.016567    0.394807
C       -4.689447   -0.130911    0.249530
C       -4.469163    1.201801   -0.107973
H       -2.975312    2.707239   -0.606178
H       -3.758752   -2.055904    0.671147
H       -5.699344   -0.489654    0.417342
H       -5.308344    1.880344   -0.218416
F       -0.825601    1.209433   -0.384323
F       -1.251038   -1.370832    0.306641
Pd       0.874658   -0.569056   -0.120403
C        2.782515    0.601778   -0.499067
C        2.900548    1.448504    0.761563
H        2.066541    0.974035   -1.250769
H        3.729376    0.544610   -1.034382
H        3.604823    0.980331    1.459055
H        1.941111    1.527692    1.286769
C        3.397815    2.861892    0.398983
H        4.378651    2.826524   -0.087428
H        2.700674    3.373856   -0.273095
H        3.493780    3.464836    1.307234
C        3.147888   -1.377817   -0.256176
C        2.049564   -2.196766    0.165470
H        3.907106   -1.144441    0.485597
H        3.531474   -1.560417   -1.256084
H        1.955482   -2.447261    1.223586
H        1.666404   -2.948682   -0.526426

31
Pd-D-s_007, G=-590.153417 a.u., freq(imag)=i335.24
N       -0.394652    1.870759   -0.233936
C       -1.599448    2.225897    0.013635
H       -1.914698    3.272556    0.011585
C       -2.603022    1.188539    0.305385
H       -3.627528    1.492435    0.531078
N       -2.258138   -0.046684    0.284035
C        0.602355    2.884577   -0.545622
H        1.438318    2.789031    0.154572
H        0.988996    2.701221   -1.554259
H        0.197772    3.901645   -0.494348
C       -3.248761   -1.079688    0.569307
H       -3.319890   -1.748947   -0.293329
H       -2.908399   -1.668093    1.426659
H       -4.234583   -0.653870    0.784543
Pd      -0.198127   -0.392613   -0.154786
C        2.070135   -0.442048   -0.489577
C        2.631113   -0.030194    0.867267
H        1.803293    0.392718   -1.147883
H        2.803023   -1.014948   -1.054670
H        2.791865   -0.920448    1.487650
H        1.920089    0.598812    1.416567
C        3.967839    0.718709    0.708323
H        4.715937    0.092294    0.210042
H        3.852079    1.634393    0.116841
H        4.364851    1.000212    1.688998
C        1.172795   -2.331187   -0.513482
C       -0.193389   -2.445202   -0.114812
H        1.935468   -2.644825    0.192577
H        1.405903   -2.536626   -1.553954
H       -0.409052   -2.762281    0.905628
H       -0.917763   -2.770002   -0.861393

37
Pd-D-s_008, G=-818.804013 a.u., freq(imag)=i331.65
C        0.703692    2.435349   -0.322016
C        0.188566    3.729081   -0.329282
C       -1.187754    3.888863   -0.192116
C       -1.988022    2.757747   -0.050620
C       -1.400141    1.487392   -0.049005
N       -0.059720    1.344054   -0.187851
H       -1.636680    4.877117   -0.194823
H        1.770798    2.267010   -0.426320
H        0.853115    4.578802   -0.440859
H       -3.059266    2.874032    0.054795
C       -2.190128    0.238788    0.103368
C       -3.577643    0.240383    0.285659
N       -1.503565   -0.932265    0.063232
C       -4.262339   -0.963548    0.426183
H       -4.127040    1.172501    0.321188
C       -2.167407   -2.091961    0.200884
C       -3.544922   -2.156188    0.383640
H       -5.338458   -0.965490    0.567771
H       -1.570988   -2.995059    0.162827
H       -4.031557   -3.119488    0.489415
Pd       0.601902   -0.785576   -0.209420
C        2.842629   -0.329925   -0.391451
C        3.215540    0.164622    1.003556
H        2.450855    0.435472   -1.071335
H        3.722238   -0.716912   -0.903071
H        3.467412   -0.691860    1.641351
H        2.367836    0.663279    1.487380
C        4.421292    1.121650    0.956427
H        5.301517    0.630196    0.526957
H        4.210503    2.012249    0.352230
H        4.682405    1.456947    1.965522
C        2.388980   -2.366315   -0.517517
C        1.055097   -2.788877   -0.243512
H        3.144383   -2.534316    0.244060
H        2.744050   -2.472715   -1.538078
H        0.836631   -3.195656    0.744385
H        0.483122   -3.224494   -1.062953

39
Pd-D-s_009, G=-895.025464 a.u., freq(imag)=i336.26
C       -0.492969    3.574112   -0.364233
C       -1.849753    3.364851   -0.223696
C       -2.340121    2.047208   -0.077450
C       -1.394447    0.990527   -0.084224
C        0.369691    2.463296   -0.358311
C       -3.735053    1.748029    0.075659
C       -1.849068   -0.368789    0.062168
C       -3.234306   -0.630646    0.214508
C       -4.163922    0.462679    0.216374
C       -3.637173   -1.977153    0.359595
H       -4.691212   -2.211509    0.478349
C       -2.686043   -2.977116    0.349314
C       -1.333718   -2.630976    0.191434
H       -4.444423    2.570252    0.077892
H       -0.082571    4.571530   -0.478036
H       -2.545697    4.198997   -0.223725
H        1.441607    2.602282   -0.464965
H       -5.220826    0.242380    0.333034
H       -2.959455   -4.020758    0.459327
H       -0.567198   -3.397049    0.178650
N       -0.923263   -1.371555    0.050841
N       -0.058150    1.213315   -0.223922
Pd       1.087060   -0.711756   -0.205165
C        3.152558    0.271545   -0.378151
C        3.383624    0.858279    1.011687
H        2.587037    0.911955   -1.065259
H        4.102418    0.107114   -0.884132
H        3.838951    0.099648    1.660507
H        2.435379    1.134439    1.486869
C        4.311251    2.086277    0.954670
H        5.288602    1.826309    0.532775
H        3.886626    2.888344    0.338985
H        4.475254    2.488254    1.959868
C        3.205444   -1.811722   -0.472620
C        2.011113   -2.543568   -0.198352
H        3.972515   -1.782141    0.295318
H        3.585579   -1.847044   -1.489128
H        1.888338   -2.975695    0.795269
H        1.571563   -3.119848   -1.012659

37
Pd-D-s_010, G=-743.729836 a.u., freq(imag)=i326.87
C       -3.539519   -0.777134    0.340566
C       -2.136294   -0.459285    0.139700
C       -4.480600    0.195959    0.268846
C       -1.766813    0.971692   -0.128420
C       -2.840210    1.951127   -0.196763
C       -4.127813    1.575137   -0.005909
H       -5.527387   -0.052230    0.415789
H       -4.922303    2.313345   -0.057942
N       -0.502401    1.236070   -0.280724
N       -1.168372   -1.332382    0.172130
H       -3.828844   -1.800924    0.540913
H       -2.598458    2.986150   -0.403506
C       -1.471335   -2.741034    0.439697
H       -0.546860   -3.311876    0.473454
H       -1.984064   -2.855561    1.401579
H       -2.107147   -3.157422   -0.350614
C       -0.077120    2.607337   -0.544960
H        1.011234    2.650710   -0.577511
H       -0.462250    2.958831   -1.510088
H       -0.420934    3.291244    0.239614
Pd       0.778488   -0.579988   -0.168514
C        2.771229    0.520545   -0.440559
C        2.972573    1.189662    0.916020
H        2.165319    1.085495   -1.157883
H        3.727210    0.380483   -0.941775
H        3.466976    0.489686    1.601085
H        2.011780    1.440698    1.381047
C        3.835918    2.459436    0.792806
H        4.824369    2.227403    0.380730
H        3.369701    3.206586    0.139975
H        3.981019    2.918230    1.776313
C        2.962735   -1.573997   -0.436217
C        1.820010   -2.354311   -0.100686
H        3.738051   -1.451215    0.313694
H        3.323113   -1.628074   -1.458991
H        1.738241   -2.739476    0.916117
H        1.389630   -2.989236   -0.874945

35
Pd-D-s_011, G=-817.520050 a.u., freq(imag)=i312.57
C       -3.170123   -0.966443    0.254263
C       -1.818459   -0.481742    0.075793
C       -4.187615   -0.059670    0.239585
C       -1.556496    0.905261   -0.107834
C       -2.656052    1.855429   -0.120624
C       -3.923770    1.388388    0.048048
C       -1.977911    3.142447   -0.331222
H       -2.442201    4.116161   -0.403724
C       -0.652187    2.859018   -0.416315
H       -5.222835   -0.364486    0.366118
H       -4.782356    2.054077    0.047993
H        0.174726    3.538502   -0.569839
N       -0.385772    1.453032   -0.274855
C       -1.660370   -2.653116    0.308019
H       -1.126408   -3.590666    0.366521
N       -0.927312   -1.436833    0.101150
C       -2.994441   -2.417838    0.403704
H       -3.771868   -3.152916    0.558935
Pd       1.040213   -0.638987   -0.177201
C        2.967492    0.519256   -0.417152
C        3.103394    1.203738    0.936211
H        2.326236    1.043736   -1.138060
H        3.933694    0.416726   -0.906513
H        3.702888    0.580006    1.610517
H        2.126066    1.334697    1.415329
C        3.780966    2.579221    0.780123
H        4.781977    2.482719    0.345452
H        3.196153    3.244071    0.134221
H        3.882685    3.063145    1.756863
C        3.216298   -1.576762   -0.403660
C        2.084575   -2.397784   -0.110451
H        3.962714   -1.441928    0.373208
H        3.609353   -1.616418   -1.414899
H        1.974852   -2.795955    0.898199
H        1.684310   -3.027874   -0.904055

37
Pd-D-s_012, G=-856.483329 a.u., freq(imag)=i372.14
C       -4.264514   -0.485879    0.299574
C       -3.032761   -1.147815    0.260124
C       -1.743128   -0.531597    0.066422
C       -4.538705    0.881430    0.165811
C       -1.413547    0.815889   -0.119350
C       -3.673496    1.964468   -0.042334
C       -2.281429    1.970489   -0.173494
H       -5.135067   -1.122210    0.455904
H       -5.592069    1.144921    0.234250
H       -4.156787    2.938644   -0.111153
C       -0.117236    2.536776   -0.441899
H        0.817165    3.066595   -0.590765
C       -1.391159    3.070741   -0.385590
H       -1.665078    4.113225   -0.481748
N       -0.119400    1.171562   -0.280905
C       -2.746184   -2.545072    0.394771
H       -3.465178   -3.337670    0.554790
C       -1.376947   -2.680939    0.280269
H       -0.786573   -3.587377    0.328994
N       -0.763545   -1.466155    0.081112
Pd       1.137545   -0.642258   -0.196269
C        3.107169    0.535543   -0.398320
C        3.280436    1.193473    0.968026
H        2.468140    1.108848   -1.078510
H        4.067186    0.461034   -0.909255
H        3.811142    0.510886    1.645901
H        2.304019    1.384814    1.424947
C        4.068146    2.511464    0.869082
H        5.068225    2.347938    0.448708
H        3.552424    3.236543    0.228120
H        4.189779    2.968358    1.857959
C        3.328634   -1.516546   -0.398372
C        2.220783   -2.379465   -0.102957
H        4.090465   -1.392812    0.367030
H        3.727428   -1.564220   -1.408057
H        2.140293   -2.791711    0.902660
H        1.861668   -3.037553   -0.893397

39
Pd-D-s_013, G=-782.610778 a.u., freq(imag)=i360.41
C       -4.416900   -0.449618    0.688928
C       -3.161150   -1.046881    0.633897
C       -1.905430   -0.592166    0.140584
C       -4.838627    0.798098    0.236559
C       -1.616687    0.827459   -0.203716
C       -4.011797    1.770284   -0.327565
C       -2.633881    1.783746   -0.502022
H       -5.189185   -1.074318    1.136902
H       -5.895532    1.033653    0.329993
H       -4.514259    2.676570   -0.664684
N       -0.324196    1.133243   -0.282168
N       -0.870402   -1.425533    0.013559
C       -1.066365   -2.846546    0.249369
H       -1.196349   -3.079759    1.318594
H       -1.949075   -3.224059   -0.285491
H       -0.197578   -3.398446   -0.106901
H       -3.139422   -2.047972    1.048718
H       -2.263197    2.697180   -0.952733
C        0.053679    2.505582   -0.556179
H       -0.176511    2.810154   -1.590122
H       -0.449410    3.212656    0.119020
H        1.129202    2.628145   -0.412669
Pd       0.995516   -0.562856   -0.222942
C        2.955038    0.663070   -0.356780
C        3.093693    1.285237    1.030874
H        2.346591    1.250028   -1.050612
H        3.932485    0.599535   -0.836193
H        3.563197    0.562307    1.712347
H        2.106604    1.500428    1.454383
C        3.940933    2.569781    1.013074
H        4.951373    2.373599    0.633197
H        3.490297    3.338003    0.373114
H        4.037254    2.989945    2.021161
C        3.225227   -1.406312   -0.399543
C        2.137226   -2.291184   -0.144317
H        3.965951   -1.265443    0.383179
H        3.640874   -1.409179   -1.403390
H        2.044129   -2.728896    0.849084
H        1.801256   -2.930021   -0.960297

39
Pd-D-s_014, G=-669.885598 a.u., freq(imag)=i355.97
C       -1.638579    2.061816    0.158295
H       -1.962966    3.101870    0.219807
C       -2.492283    1.082576    0.432175
H       -3.519651    1.307895    0.719545
N       -0.265878    1.840143   -0.237284
N       -2.152326   -0.326490    0.369980
C       -0.076563    2.358521   -1.621495
H       -0.300019    3.433344   -1.674188
H        0.961826    2.205849   -1.927054
H       -0.734275    1.820105   -2.306078
C       -3.040556   -0.981909   -0.636191
H       -2.828934   -2.052089   -0.660126
H       -4.095998   -0.835990   -0.369125
H       -2.854662   -0.550984   -1.621085
C        0.627031    2.578419    0.694957
H        1.667182    2.414802    0.404685
H        0.422118    3.657923    0.665302
H        0.474683    2.213414    1.712399
C       -2.395755   -0.935710    1.712284
H       -3.445063   -0.804135    2.009754
H       -2.171143   -2.002687    1.666978
H       -1.749234   -0.458611    2.450343
Pd      -0.022105   -0.463453   -0.176395
C        2.260599   -0.414443   -0.522170
C        2.910333   -0.263704    0.848187
H        1.965425    0.535419   -0.978227
H        2.944671   -0.862415   -1.241818
H        3.136542   -1.252538    1.265977
H        2.224675    0.215673    1.556528
C        4.214881    0.550043    0.762761
H        4.938698    0.069144    0.095414
H        4.038150    1.564661    0.386467
H        4.675902    0.636335    1.752083
C        1.396790   -2.314638   -0.739395
C        0.082474   -2.522653   -0.228888
H        2.235528   -2.662921   -0.145791
H        1.538314   -2.399783   -1.812843
H       -0.020025   -2.916596    0.782172
H       -0.687731   -2.844319   -0.928966

45
Pd-D-s_015, G=-823.489060 a.u., freq(imag)=i353.25
C        3.485490   -0.659810   -0.495134
C        2.150233   -0.346914   -0.200717
C        1.806927    0.975013    0.105913
C        2.809536    1.956202    0.118057
C        4.130916    1.638978   -0.178028
C        4.470897    0.321816   -0.488394
H        3.764119   -1.681030   -0.732467
H        2.556577    2.982523    0.362395
H        4.889004    2.415685   -0.165052
H        5.497296    0.057236   -0.722032
C       -0.047428    2.433893   -0.465142
H       -1.099435    2.640349   -0.260061
H        0.515232    3.361549   -0.306564
H        0.063335    2.124348   -1.506086
C        1.097272   -2.093100   -1.534228
H        0.324135   -2.862088   -1.520239
H        0.863538   -1.356715   -2.304903
H        2.056683   -2.567357   -1.770020
N        0.421915    1.340516    0.427580
N        1.136279   -1.417055   -0.201188
C        1.467416   -2.416850    0.859561
H        0.714749   -3.205995    0.858365
H        2.449284   -2.870344    0.681411
H        1.474258   -1.922853    1.832601
C        0.332110    1.775061    1.850951
H        0.932853    2.674689    2.035005
H       -0.708466    1.999669    2.099046
H        0.687147    0.971784    2.499283
Pd      -0.853174   -0.555268    0.186534
C       -2.878516    0.544534    0.377598
C       -3.290338    0.984083   -1.022472
H       -2.223821    1.254919    0.889091
H       -3.741107    0.447157    1.036025
H       -3.900520    0.204524   -1.495357
H       -2.412426    1.113485   -1.665961
C       -4.100446    2.293277   -0.985841
H       -5.009438    2.179580   -0.384621
H       -3.520110    3.119765   -0.558899
H       -4.401070    2.584203   -1.997699
C       -3.009855   -1.552959    0.557123
C       -1.914974   -2.330915    0.090862
H       -3.874869   -1.446597   -0.088507
H       -3.239528   -1.584876    1.618211
H       -1.941149   -2.686912   -0.938672
H       -1.433066   -3.002453    0.799737

23
Pd-D-s_016, G=-551.306119 a.u., freq(imag)=i313.07
C       -3.074748    0.503472    0.272762
H       -4.152134    0.486772    0.486378
C       -2.393452    1.801200   -0.162910
H       -2.990084    2.719605   -0.263163
O       -2.397421   -0.510051    0.376651
O       -1.196522    1.778870   -0.388674
Pd      -0.246300   -0.411179   -0.074109
C        1.922490    0.066532   -0.560831
C        2.329802    0.898912    0.648623
H        1.363371    0.612762   -1.336031
H        2.793501   -0.333155   -1.077193
H        2.841190    0.263547    1.381276
H        1.457404    1.327330    1.156981
C        3.269016    2.040232    0.211389
H        4.176415    1.649525   -0.261815
H        2.777321    2.715557   -0.497054
H        3.570638    2.628458    1.083659
C        1.621356   -1.923706   -0.216197
C        0.328173   -2.333748    0.246468
H        2.430967   -1.915895    0.508444
H        1.906346   -2.252226   -1.211584
H        0.183088   -2.514660    1.312500
H       -0.292503   -2.941317   -0.413013

29
Pd-D-s_017, G=-704.906622 a.u., freq(imag)=i319.91
C       -3.030157    1.762659   -0.326093
C       -1.901651    0.857578   -0.207323
C       -2.179204   -0.615109    0.169478
C       -3.545842   -1.033882    0.391387
C       -4.534764   -0.114841    0.257769
C       -4.277376    1.282594   -0.100876
H       -2.833732    2.795892   -0.592156
H       -3.733252   -2.069144    0.656086
H       -5.568080   -0.408053    0.419056
H       -5.134872    1.943880   -0.184589
O       -0.724403    1.184905   -0.387796
O       -1.204710   -1.378420    0.263920
Pd       0.769870   -0.581015   -0.109535
C        2.676423    0.594765   -0.506114
C        2.767275    1.463841    0.742958
H        1.994419    0.973531   -1.281494
H        3.643308    0.515879   -1.000055
H        3.422371    0.985787    1.481156
H        1.787523    1.582590    1.220691
C        3.325600    2.854315    0.384372
H        4.325432    2.779975   -0.057415
H        2.675995    3.374855   -0.327704
H        3.400799    3.471637    1.285179
C        3.022149   -1.400196   -0.234428
C        1.922596   -2.228479    0.167919
H        3.769598   -1.161717    0.517256
H        3.422638   -1.575736   -1.228759
H        1.824068   -2.496503    1.220683
H        1.552382   -2.977523   -0.532619

31
Pd-D-s_018, G=-743.833248 a.u., freq(imag)=i364.75
C       -4.437328   -0.675734    0.376342
C       -3.167536   -1.245546    0.399591
C       -1.889847   -0.694741    0.149462
C       -4.825586    0.633176    0.093968
C       -1.612915    0.719533   -0.215347
C       -3.981219    1.695346   -0.239284
C       -2.598908    1.728068   -0.370865
H       -5.246267   -1.364121    0.616273
H       -5.890036    0.849076    0.137329
H       -4.477130    2.646872   -0.425555
H       -3.116168   -2.302502    0.650957
H       -2.160567    2.685876   -0.642147
O       -0.875395   -1.486541    0.246785
O       -0.385502    1.037813   -0.400562
Pd       0.967846   -0.618245   -0.130710
C        2.806732    0.693654   -0.490956
C        2.899638    1.529917    0.782902
H        2.087941    1.100131   -1.213646
H        3.762499    0.687924   -1.015956
H        3.544622    1.026252    1.515834
H        1.912219    1.626979    1.245640
C        3.462456    2.931400    0.491488
H        4.467091    2.876055    0.053996
H        2.819714    3.475972   -0.209679
H        3.529377    3.522074    1.412311
C        3.234295   -1.268845   -0.256957
C        2.212553   -2.198631    0.152751
H        3.987633   -0.998821    0.479613
H        3.640286   -1.411549   -1.255234
H        2.169562   -2.494534    1.201158
H        1.921473   -2.982192   -0.546576

31
Pd-D-s_019, G=-631.049436 a.u., freq(imag)=i320.92
C        2.620450    1.074980   -0.553546
H        3.618363    1.233718   -0.947354
C        1.782477    2.076728   -0.295131
H        2.057966    3.113269   -0.460584
O        2.227927   -0.248023   -0.419392
C       -0.090627    2.897646    0.914637
H       -0.035389    3.842629    0.365135
H       -1.135785    2.632135    1.073213
H        0.428672    2.983745    1.873836
C        3.290628   -1.159725   -0.051259
H        4.126572   -1.033438   -0.745462
H        3.613429   -0.967604    0.975948
H        2.885444   -2.165875   -0.145989
O        0.489407    1.841245    0.121189
Pd       0.088220   -0.484608    0.111012
C       -2.149388   -0.352195    0.475341
C       -2.649512    0.247657   -0.834143
H       -1.757987    0.370442    1.205609
H       -2.953642   -0.862040    1.003044
H       -2.923667   -0.555634   -1.528389
H       -1.867507    0.835464   -1.327960
C       -3.880220    1.140528   -0.582699
H       -4.701936    0.570101   -0.135936
H       -3.645458    1.975131    0.087896
H       -4.237427    1.561590   -1.527741
C       -1.474461   -2.291903    0.377795
C       -0.108930   -2.505024    0.007309
H       -2.236986   -2.502302   -0.366768
H       -1.751063   -2.549632    1.395899
H        0.114107   -2.784903   -1.023256
H        0.563022   -2.922739    0.758114

33
Pd-D-s_020, G=-782.263255 a.u., freq(imag)=i319.79
C       -2.474292    0.077972    0.141746
C       -3.744296   -0.381437    0.339120
C       -3.664865   -1.806318    0.464883
C       -2.360484   -2.148354    0.340304
O       -1.601366   -1.004891    0.139491
H       -4.638182    0.223525    0.391503
H       -4.488230   -2.486620    0.630217
H       -1.811760   -3.075412    0.365774
C       -1.898063    1.380823   -0.053125
C       -2.416229    2.642592   -0.134870
O       -0.521241    1.443272   -0.193512
C       -1.313702    3.533158   -0.335583
H       -3.460678    2.910157   -0.061971
C       -0.190591    2.773544   -0.366277
H       -1.361535    4.607462   -0.443217
H        0.859606    2.983902   -0.489715
Pd       0.583892   -0.680420   -0.187403
C        2.718062    0.057832   -0.418536
C        3.001898    0.669558    0.948440
H        2.160155    0.699080   -1.117448
H        3.642431   -0.175086   -0.944596
H        3.484510   -0.073567    1.594097
H        2.076672    0.969037    1.454485
C        3.926746    1.894156    0.805657
H        4.885284    1.618924    0.352446
H        3.473273    2.675751    0.185164
H        4.130776    2.325520    1.790554
C        2.585245   -1.986127   -0.466953
C        1.317564   -2.574944   -0.157978
H        3.360472   -2.038785    0.292297
H        2.939885   -2.098627   -1.487385
H        1.153458   -2.957399    0.850623
H        0.793722   -3.110304   -0.951086

35
Pd-D-s_021, G=-858.477987 a.u., freq(imag)=i313.77
C       -1.659059   -2.669005    0.334738
C       -2.984121   -2.418555    0.412781
C       -3.175129   -0.989387    0.251963
C       -1.887210   -0.481950    0.083802
C       -4.275360   -0.099064    0.231269
C       -1.668411    0.863970   -0.101460
C       -2.744812    1.755264   -0.125323
C       -4.060881    1.262025    0.043958
C       -2.128151    3.048992   -0.339118
H       -2.626129    4.005373   -0.419246
C       -0.792829    2.848267   -0.423824
H       -5.284127   -0.476976    0.360593
H       -1.057265   -3.561211    0.396991
H       -3.750950   -3.165027    0.568461
H       -4.903740    1.945118    0.027198
H        0.048327    3.505807   -0.577033
O       -0.939236   -1.477980    0.129110
O       -0.467937    1.495841   -0.279243
Pd       1.129843   -0.631980   -0.186250
C        3.030845    0.562115   -0.398453
C        3.160481    1.223997    0.966880
H        2.330934    1.051103   -1.095385
H        3.981541    0.547241   -0.928844
H        3.834579    0.637666    1.602243
H        2.195514    1.268236    1.485400
C        3.718864    2.652552    0.811569
H        4.707508    2.645295    0.340030
H        3.057674    3.280111    0.203555
H        3.817317    3.122651    1.794934
C        3.370165   -1.464951   -0.430307
C        2.263915   -2.321286   -0.126621
H        4.127301   -1.333355    0.337576
H        3.751587   -1.502013   -1.446595
H        2.169974   -2.716851    0.885586
H        1.874706   -2.962881   -0.918020

37
Pd-D-s_022, G=-784.661323 a.u., freq(imag)=i320.90
C       -2.802631    1.867871   -0.027124
C       -1.848170    0.875605   -0.229908
C       -2.158202   -0.463613    0.068903
C       -3.409894   -0.795552    0.576322
C       -4.365595    0.206846    0.776074
C       -4.064321    1.529724    0.474169
H       -2.576063    2.902983   -0.253134
H       -3.654685   -1.822911    0.817056
H       -5.340689   -0.060352    1.169617
H       -4.801544    2.310781    0.628014
O       -0.569262    1.121436   -0.711385
O       -1.157110   -1.403833   -0.178454
C       -1.516324   -2.799038   -0.134969
H       -0.657695   -3.344310   -0.522592
H       -1.727580   -3.110002    0.892489
H       -2.384835   -2.973603   -0.775257
C       -0.324088    2.390531   -1.338430
H        0.660710    2.317609   -1.800384
H       -1.076322    2.579574   -2.109550
H       -0.326315    3.197461   -0.599113
Pd       0.909899   -0.624364   -0.196992
C        2.834034    0.581931   -0.201663
C        2.682536    1.443129    1.047141
H        2.323828    0.960767   -1.098767
H        3.879232    0.505503   -0.496751
H        3.144273    0.937336    1.903557
H        1.627481    1.591069    1.304146
C        3.358510    2.812770    0.842866
H        4.428603    2.701772    0.636080
H        2.909392    3.365378    0.009912
H        3.252221    3.422288    1.745813
C        3.152548   -1.421440    0.123787
C        2.008015   -2.261831    0.297973
H        3.730678   -1.168121    1.007898
H        3.742821   -1.579546   -0.774037
H        1.715639   -2.541545    1.310977
H        1.807952   -3.013801   -0.466482

33
Pd-D-s_023, G=-1239.498858 a.u., freq(imag)=i329.63
C       -3.456476    2.021620    0.108189
C       -2.094885    1.496069   -0.020644
C       -2.683453    0.121181    0.188008
C       -3.991978    0.767267    0.300082
H       -4.994878    0.393305    0.467941
H       -3.875866    3.019836    0.065885
P       -1.721444   -1.245046    0.185625
P       -0.454744    1.728761   -0.258972
C       -2.678153   -2.799485    0.452379
H       -2.559953   -3.462814   -0.410067
H       -2.307048   -3.316562    1.342619
H       -3.738971   -2.572257    0.586291
C       -0.073008    3.526956   -0.492645
H        0.647112    3.854877    0.263562
H        0.368397    3.686990   -1.481520
H       -0.980805    4.129648   -0.405623
Pd       0.544066   -0.620046   -0.191451
C        2.760847    0.117007   -0.430886
C        3.092643    0.658770    0.950118
H        2.290873    0.831595   -1.110079
H        3.649028   -0.242860   -0.944145
H        3.466085   -0.149191    1.591355
H        2.199624    1.055516    1.445798
C        4.165153    1.762695    0.855405
H        5.090439    1.381226    0.409930
H        3.821819    2.606856    0.246479
H        4.404305    2.143413    1.853867
C        2.471149   -2.029128   -0.495448
C        1.212912   -2.610446   -0.181112
H        3.250101   -2.065048    0.258630
H        2.813290   -2.100341   -1.522860
H        1.055356   -3.003064    0.821913
H        0.668382   -3.119777   -0.973723

39
Pd-D-s_024, G=-1243.176312 a.u., freq(imag)=i364.69
C       -1.533947    2.376461    0.141871
H       -1.747077    3.445623    0.181422
C       -2.512161    1.481597    0.331645
H       -3.535371    1.805658    0.527292
P        0.187524    1.835550   -0.184202
P       -2.171963   -0.317038    0.267608
C       -3.389036   -0.958338   -0.959268
H       -3.337228   -2.051145   -0.987502
H       -4.408796   -0.661916   -0.691511
H       -3.151911   -0.572583   -1.954503
C       -2.795760   -0.954289    1.881078
H       -3.839404   -0.663614    2.041824
H       -2.728944   -2.046624    1.889701
H       -2.183094   -0.562230    2.697377
C        0.623681    2.694571   -1.761276
H        0.475026    3.776613   -1.681802
H        1.675341    2.503910   -2.000078
H        0.009355    2.305426   -2.577912
C        1.171824    2.759488    1.077815
H        2.238703    2.583936    0.907069
H        0.980813    3.836251    1.018402
H        0.919044    2.405132    2.081022
Pd       0.099139   -0.594926   -0.194549
C        2.448186   -0.853764   -0.524583
C        3.035120   -0.640843    0.864594
H        2.338716    0.063697   -1.106938
H        3.084440   -1.498540   -1.127099
H        3.070991   -1.595627    1.404460
H        2.398761    0.020341    1.464651
C        4.457851   -0.056151    0.788680
H        5.129693   -0.719493    0.232658
H        4.466801    0.920232    0.289245
H        4.873284    0.076822    1.793337
C        1.278561   -2.643156   -0.664327
C       -0.096128   -2.695375   -0.285777
H        2.007095   -3.058751    0.023728
H        1.509096   -2.789443   -1.714876
H       -0.342203   -3.072617    0.705469
H       -0.826077   -2.923346   -1.060008

45
Pd-D-s_025, G=-1396.786223 a.u., freq(imag)=i369.24
C       -3.703188   -0.565199    0.353404
C       -2.349225   -0.250073    0.159897
C       -1.970436    1.091426   -0.049547
C       -2.956695    2.089568   -0.063152
C       -4.298641    1.765710    0.129324
C       -4.672638    0.435984    0.338874
H       -4.010103   -1.594718    0.517082
H       -2.682233    3.128441   -0.224804
H       -5.051338    2.548200    0.116256
H       -5.716951    0.180047    0.490081
C        0.162550    2.825429    0.935066
H        1.193771    3.170689    0.810700
H       -0.508861    3.680707    0.808144
H        0.048498    2.431368    1.948792
C       -1.264101   -2.424541    1.792249
H       -0.581084   -3.278389    1.836546
H       -1.016891   -1.738565    2.607027
H       -2.289074   -2.784793    1.927212
C       -1.631155   -2.807135   -1.063530
H       -0.957569   -3.669383   -1.049593
H       -2.646628   -3.151824   -0.843803
H       -1.613069   -2.366302   -2.064041
C       -0.131986    2.391903   -1.911820
H       -0.788684    3.267873   -1.912749
H        0.893079    2.724772   -2.106459
H       -0.434368    1.717796   -2.718030
P       -0.190255    1.495178   -0.297333
P       -1.061086   -1.565235    0.173868
Pd       1.019762   -0.594691   -0.199847
C        3.166245    0.437474   -0.410263
C        3.486024    0.912655    1.001278
H        2.615032    1.167330   -1.007208
H        4.074395    0.238143   -0.975694
H        3.996352    0.115233    1.556465
H        2.568168    1.128342    1.561019
C        4.384837    2.162835    0.985696
H        5.331533    1.963545    0.471149
H        3.899589    3.002775    0.473807
H        4.618650    2.482323    2.006963
C        3.135173   -1.695449   -0.557048
C        1.985871   -2.473603   -0.224674
H        3.943911   -1.657396    0.164996
H        3.453480   -1.699578   -1.594885
H        1.936802   -2.918205    0.768013
H        1.528838   -3.063691   -1.016558

23
Pd-D-s_026, G=-1197.255747 a.u., freq(imag)=i319.53
C       -2.368558    1.835203   -0.095929
C       -3.058325    0.601841    0.219358
S       -0.750214    1.959466   -0.363401
S       -2.334702   -0.871124    0.376472
H       -2.976766    2.737835   -0.156586
H       -4.137318    0.653227    0.365500
Pd      -0.032163   -0.467319   -0.083331
C        2.193117    0.025819   -0.553760
C        2.600929    0.748726    0.721141
H        1.716355    0.647385   -1.319764
H        3.049791   -0.432160   -1.041916
H        3.013444    0.030139    1.439382
H        1.742493    1.219993    1.217057
C        3.659773    1.826455    0.409277
H        4.554930    1.383624   -0.040470
H        3.272067    2.584748   -0.279598
H        3.960038    2.331669    1.332771
C        1.781562   -2.055373   -0.348006
C        0.489578   -2.474999    0.081801
H        2.591777   -2.090340    0.373511
H        2.061729   -2.278411   -1.372828
H        0.345106   -2.740957    1.129002
H       -0.143936   -3.009580   -0.625253

29
Pd-D-s_027, G=-1350.855979 a.u., freq(imag)=i330.73
C       -2.334498   -0.527512    0.148116
C       -2.050101    0.904485   -0.139230
C       -3.160474    1.808652   -0.240612
C       -4.439413    1.359413   -0.080952
C       -4.711831   -0.027471    0.193569
C       -3.699609   -0.937333    0.303542
H       -2.953504    2.852749   -0.449044
H       -5.271151    2.052492   -0.161595
H       -5.742265   -0.347352    0.314140
H       -3.904624   -1.982252    0.510865
S       -1.120753   -1.679916    0.305339
S       -0.490521    1.483454   -0.342790
Pd       0.921013   -0.560008   -0.098067
C        2.885930    0.624866   -0.522017
C        3.041392    1.401504    0.777914
H        2.243712    1.094799   -1.274782
H        3.845813    0.477423   -1.011218
H        3.644510    0.820988    1.486630
H        2.073991    1.573563    1.266722
C        3.725184    2.758658    0.517034
H        4.717480    2.623411    0.072973
H        3.132240    3.383559   -0.159680
H        3.847857    3.303651    1.458573
C        3.146254   -1.477742   -0.371033
C        2.053683   -2.300513    0.032968
H        3.924267   -1.275718    0.358538
H        3.489208   -1.576542   -1.396318
H        1.997460   -2.625781    1.071767
H        1.629700   -2.993241   -0.693054

31
Pd-D-s_028, G=-1389.786465 a.u., freq(imag)=i381.97
C       -4.696119   -0.637649    0.367107
C       -3.409270   -1.173777    0.366166
C       -2.136638   -0.605524    0.139251
C       -5.104065    0.673242    0.133947
C       -1.883987    0.800351   -0.167508
C       -4.272358    1.754327   -0.157560
C       -2.886556    1.793105   -0.283195
H       -5.487396   -1.353196    0.581404
H       -6.171570    0.873271    0.184312
H       -4.769950    2.710019   -0.309976
H       -3.369939   -2.239495    0.580862
H       -2.485562    2.776360   -0.517115
S       -0.832028   -1.744410    0.256894
S       -0.273444    1.369050   -0.419404
Pd       1.139072   -0.570211   -0.156061
C        3.091563    0.711981   -0.466184
C        3.264025    1.459037    0.851884
H        2.429483    1.223301   -1.171294
H        4.045680    0.622599   -0.985848
H        3.836537    0.841809    1.558303
H        2.290596    1.638904    1.319653
C        3.992055    2.800336    0.654668
H        4.987978    2.653263    0.218370
H        3.428265    3.461706   -0.013509
H        4.118049    3.320125    1.611801
C        3.391737   -1.349226   -0.312798
C        2.349651   -2.253089    0.069600
H        4.153817   -1.118007    0.426536
H        3.774608   -1.447181   -1.324828
H        2.296918   -2.578815    1.107198
H        2.012516   -2.987878   -0.659157

31
Pd-D-s_029, G=-1277.039282 a.u., freq(imag)=i333.70
C        1.955953    2.107823   -0.331213
C        2.757159    1.061719   -0.549471
S        0.189554    1.997124   -0.166907
S        2.191978   -0.621786   -0.704492
C       -0.062781    2.897502    1.416297
H        0.301063    3.921705    1.305588
H       -1.140134    2.924425    1.595680
H        0.445120    2.392521    2.239010
C        3.269106   -1.448085    0.535972
H        3.082474   -1.058897    1.537392
H        3.040395   -2.514943    0.490685
H        4.311972   -1.295496    0.247926
H        2.362433    3.116785   -0.319511
H        3.820940    1.203389   -0.727147
Pd      -0.104994   -0.531553    0.059360
C       -2.379258   -0.341975    0.520921
C       -2.970538    0.037545   -0.828936
H       -2.010105    0.496274    1.119843
H       -3.113004   -0.841319    1.149741
H       -3.253381   -0.868391   -1.378737
H       -2.240248    0.563152   -1.453816
C       -4.217286    0.924969   -0.642868
H       -4.989194    0.411110   -0.059484
H       -3.972428    1.861929   -0.129758
H       -4.645268    1.180134   -1.617647
C       -1.616796   -2.324569    0.613450
C       -0.287817   -2.597195    0.180342
H       -2.431862   -2.595034   -0.050046
H       -1.827984   -2.437122    1.672276
H       -0.136587   -2.993583   -0.823023
H        0.434571   -2.927004    0.925868

37
Pd-D-s_030, G=-1430.649995 a.u., freq(imag)=i340.61
C       -2.051600    0.917480   -0.287921
C       -2.350624   -0.437946   -0.062654
C       -3.674337   -0.884527   -0.154321
C       -4.700780    0.015385   -0.442000
C       -4.406641    1.361217   -0.663779
C       -3.086540    1.807910   -0.599103
H       -3.897602   -1.937372   -0.009266
H       -5.724019   -0.340518   -0.509714
H       -5.199360    2.062031   -0.906303
H       -2.853798    2.848921   -0.802064
S       -0.370128    1.560145   -0.250146
S       -1.087006   -1.674959    0.293353
C       -0.318578    2.353101    1.409739
H       -0.469233    1.621168    2.204810
H        0.667149    2.813786    1.507746
H       -1.084445    3.129899    1.457610
C       -1.179681   -1.784427    2.129015
H       -2.180212   -2.120995    2.408714
H       -0.444548   -2.531632    2.436930
H       -0.955278   -0.824143    2.594683
Pd       0.990594   -0.581762   -0.237170
C        2.965493    0.542079   -0.753766
C        3.424434    1.112075    0.580845
H        2.253698    1.168124   -1.299999
H        3.804354    0.404302   -1.432714
H        4.106663    0.407725    1.072700
H        2.580139    1.246469    1.267660
C        4.145556    2.459269    0.382458
H        5.024086    2.346561   -0.262192
H        3.486907    3.205335   -0.076833
H        4.484975    2.854734    1.345576
C        3.091696   -1.570437   -0.864646
C        2.026984   -2.376601   -0.366517
H        3.984910   -1.477704   -0.255145
H        3.267797   -1.586931   -1.935784
H        2.113023   -2.787670    0.639091
H        1.469326   -2.991510   -1.071085

23
Pd-D-t_031, G=-960.889823 a.u., freq(imag)=i302.62
C       -3.074756    0.965010    0.108817
H       -4.143313    1.055024    0.253034
C       -2.303896    1.982150   -0.245997
H       -2.653412    2.991375   -0.426771
F       -0.963329    1.849994   -0.422144
Cl      -2.459704   -0.654514    0.391350
Pd       0.005540   -0.451039   -0.114906
C        2.148442    0.141773   -0.533306
C        2.503725    0.935189    0.715570
H        1.568148    0.688704   -1.294625
H        3.037750   -0.206673   -1.055309
H        3.037940    0.292831    1.425079
H        1.608412    1.302085    1.232131
C        3.395255    2.135532    0.335863
H        4.324518    1.805950   -0.140983
H        2.881687    2.817925   -0.349888
H        3.659366    2.698402    1.236471
C        1.921236   -1.891153   -0.267437
C        0.644309   -2.372224    0.163286
H        2.719293   -1.864472    0.469248
H        2.231806   -2.164350   -1.271704
H        0.493323   -2.589557    1.221313
H        0.058673   -2.980306   -0.526764

23
Pd-D-t_032, G=-899.133810 a.u., freq(imag)=i317.30
C       -2.775353    1.204933    0.147939
H       -3.807480    1.510621    0.309524
C       -1.925906    2.164107   -0.211249
H       -2.110304    3.217172   -0.370667
F       -0.579075    1.863979   -0.439371
S       -2.433709   -0.502076    0.399047
Pd      -0.127153   -0.428501   -0.120923
C        2.046764    0.016238   -0.557656
C        2.511976    0.756593    0.689682
H        1.582521    0.669003   -1.310681
H        2.881646   -0.472821   -1.058721
H        2.880399    0.037535    1.433395
H        1.676033    1.288619    1.157968
C        3.629934    1.763864    0.362351
H        4.502178    1.262609   -0.074183
H        3.284981    2.520333   -0.351975
H        3.958938    2.284036    1.269171
C        1.526821   -2.039283   -0.250404
C        0.213955   -2.422826    0.181869
H        2.330913   -2.064191    0.479680
H        1.822686   -2.325306   -1.255445
H        0.049149   -2.643212    1.234974
H       -0.420759   -2.977711   -0.506177

27
Pd-D-t_033, G=-938.789048 a.u., freq(imag)=i282.78
C       -2.640675    1.383953   -0.233077
H       -3.687696    1.670887   -0.206617
C       -1.719174    2.319029   -0.431870
H       -1.899642    3.378311   -0.572345
F       -0.389340    2.026585   -0.486618
S       -2.292789   -0.360624   -0.112721
C       -2.814618   -0.702079    1.620421
H       -2.652873   -1.769256    1.788728
H       -2.232644   -0.111201    2.328056
H       -3.880410   -0.481443    1.712904
Pd       0.122377   -0.402679   -0.246121
C        2.326234    0.014515   -0.421553
C        2.614397    0.684808    0.912043
H        1.919677    0.673427   -1.204961
H        3.219724   -0.437783   -0.845757
H        2.964051   -0.060832    1.635738
H        1.713370    1.144130    1.337529
C        3.694386    1.772989    0.733589
H        4.628307    1.346531    0.352413
H        3.366544    2.553855    0.039052
H        3.907158    2.245895    1.697489
C        1.813546   -2.054609   -0.353012
C        0.458022   -2.428924   -0.104572
H        2.525814   -2.156105    0.460250
H        2.209615   -2.251375   -1.344496
H        0.175180   -2.732880    0.902936
H       -0.109567   -2.896288   -0.908091

27
Pd-D-t_034, G=-570.736616 a.u., freq(imag)=i298.75
C       -2.558962    1.346379    0.106321
H       -3.591181    1.668750    0.259322
C       -1.513578    2.354342   -0.230925
H       -1.811288    3.408669   -0.321027
N       -2.200909    0.117890    0.204490
O       -0.349168    2.015355   -0.403814
C       -3.197713   -0.897491    0.531783
H       -3.219582   -1.634695   -0.276734
H       -2.882701   -1.410444    1.445711
H       -4.195352   -0.468912    0.670462
Pd      -0.131692   -0.294687   -0.138316
C        2.102911   -0.211575   -0.518647
C        2.604212    0.469565    0.747266
H        1.729329    0.470967   -1.294895
H        2.891914   -0.790005   -0.994403
H        2.911206   -0.286607    1.479849
H        1.817438    1.068763    1.220819
C        3.802143    1.383030    0.419220
H        4.628606    0.813273   -0.019422
H        3.520781    2.173965   -0.284235
H        4.169255    1.859906    1.333556
C        1.354904   -2.149700   -0.280863
C       -0.014402   -2.322310    0.097730
H        2.114149   -2.316920    0.477392
H        1.631771   -2.466904   -1.281691
H       -0.240838   -2.542045    1.141425
H       -0.693058   -2.773657   -0.625836

31
Pd-D-t_035, G=-876.755430 a.u., freq(imag)=i311.39
C       -2.477110    1.570585    0.278263
H       -3.411560    2.068570    0.521340
C       -1.318432    2.385624   -0.060997
H       -1.457268    3.469658   -0.116162
N       -0.162254    1.868934   -0.306293
C       -3.794995   -0.984724    0.696225
H       -4.075290   -1.679813   -0.102033
H       -3.611615   -1.567340    1.605603
H       -4.614528   -0.283150    0.872796
C        0.924657    2.759446   -0.692438
H        1.779694    2.609370   -0.025931
H        1.245497    2.520581   -1.713118
H        0.627642    3.813878   -0.656374
P       -2.263552   -0.088598    0.224382
Pd      -0.010880   -0.437474   -0.220601
C        2.292933   -0.407673   -0.408468
C        2.728969   -0.022577    0.998080
H        2.074842    0.430536   -1.076039
H        3.051787   -1.000470   -0.913743
H        2.802254   -0.920035    1.624632
H        1.988315    0.627626    1.479109
C        4.099883    0.683111    0.976637
H        4.872299    0.033803    0.550167
H        4.073285    1.604890    0.384371
H        4.405111    0.946370    1.994593
C        1.378794   -2.367854   -0.535733
C       -0.001436   -2.522765   -0.232814
H        2.103682   -2.655514    0.218293
H        1.692093   -2.519122   -1.563837
H       -0.280438   -2.865088    0.762576
H       -0.675860   -2.823568   -1.032775

27
Pd-D-t_036, G=-893.702976 a.u., freq(imag)=i326.37
C       -2.005712    2.147612   -0.047460
H       -2.563928    3.083356   -0.051563
C       -2.759941    0.929111    0.231600
H       -3.830509    1.023284    0.427699
N       -2.189190   -0.226750    0.247886
C       -3.009391   -1.400018    0.537451
H       -2.950839   -2.089008   -0.310754
H       -2.597290   -1.909479    1.413993
H       -4.055486   -1.136714    0.723604
S       -0.396556    2.159889   -0.345012
Pd      -0.083639   -0.366199   -0.138310
C        2.193630   -0.242428   -0.513385
C        2.697701    0.369966    0.786877
H        1.847680    0.475020   -1.266127
H        2.982459   -0.805494   -1.007293
H        2.969884   -0.426627    1.490039
H        1.920887    0.964624    1.282722
C        3.928546    1.259092    0.521665
H        4.744466    0.683319    0.071183
H        3.687784    2.089618   -0.151097
H        4.294586    1.683518    1.461982
C        1.470480   -2.207335   -0.377560
C        0.110296   -2.418160   -0.004246
H        2.236547   -2.396443    0.368191
H        1.748633   -2.463739   -1.395255
H       -0.107490   -2.688868    1.028902
H       -0.564427   -2.839231   -0.748651

27
Pd-D-t_037, G=-955.898758 a.u., freq(imag)=i329.36
C       -2.139518    2.125073   -0.011076
H       -2.615911    3.091014   -0.001421
C       -2.692833    0.921578    0.271271
H       -3.766834    0.951939    0.484247
N       -2.091410   -0.283356    0.343387
C       -2.930155   -1.444824    0.557729
H       -3.060262   -2.050716   -0.354434
H       -2.509531   -2.103800    1.328898
H       -3.934028   -1.148746    0.895954
Cl      -0.391982    2.192772   -0.369801
Pd      -0.083935   -0.388394   -0.144361
C        2.160174   -0.183179   -0.525037
C        2.729013    0.312327    0.799125
H        1.819809    0.620392   -1.188588
H        2.917455   -0.722669   -1.093267
H        2.978775   -0.544252    1.439952
H        1.982244    0.898816    1.345237
C        3.991496    1.167705    0.587049
H        4.776169    0.599296    0.072954
H        3.771762    2.056443   -0.015854
H        4.395706    1.506894    1.547713
C        1.391134   -2.174981   -0.458987
C        0.050241   -2.432359   -0.038992
H        2.194507   -2.375419    0.243846
H        1.639531   -2.381688   -1.495852
H       -0.127919   -2.736474    0.991370
H       -0.654196   -2.836568   -0.763734

27
Pd-D-t_038, G=-595.526496 a.u., freq(imag)=i318.47
C       -1.494073    2.406644   -0.077573
H       -1.628215    3.472226   -0.164854
C       -2.393076    1.426056    0.132404
H       -3.409202    1.750402    0.376306
N       -2.159637    0.089089    0.032254
C       -3.140658   -0.802747    0.612402
H       -3.127568   -1.770250    0.097074
H       -2.982072   -0.999895    1.688277
H       -4.156113   -0.389257    0.504771
F       -0.166294    2.014992   -0.381485
Pd      -0.161571   -0.320692   -0.193780
C        2.074233   -0.272052   -0.508997
C        2.587194    0.442692    0.736083
H        1.771882    0.414375   -1.313274
H        2.849415   -0.906467   -0.938332
H        2.776715   -0.288635    1.533433
H        1.831280    1.136949    1.118698
C        3.883512    1.220681    0.445183
H        4.678789    0.553003    0.091875
H        3.721606    1.985840   -0.322840
H        4.243892    1.724728    1.349286
C        1.210014   -2.179861   -0.173575
C       -0.177774   -2.327832    0.164358
H        1.944378   -2.316642    0.615772
H        1.524419   -2.557023   -1.142624
H       -0.449724   -2.496274    1.205662
H       -0.839332   -2.801299   -0.559480

35
Pd-D-t_039, G=-630.191932 a.u., freq(imag)=i389.95
C       -1.316557    2.238432    0.065599
H       -1.485794    3.321682    0.069007
C       -2.382116    1.430178    0.309225
H       -3.372687    1.781142    0.583817
N       -0.064965    1.789733   -0.153941
N       -2.192984   -0.020860    0.258558
C        0.912639    2.724185   -0.656251
H        1.014044    2.708052   -1.757930
H        0.657408    3.758785   -0.375718
H        1.909413    2.521722   -0.240471
C       -3.021627   -0.605001   -0.826984
H       -2.887424   -1.690573   -0.868405
H       -4.085225   -0.384891   -0.648998
H       -2.722439   -0.160047   -1.776668
C       -2.577464   -0.633378    1.554823
H       -3.630339   -0.405852    1.781741
H       -2.451586   -1.719634    1.517141
H       -1.947812   -0.217255    2.342415
Pd      -0.079382   -0.333381   -0.165352
C        2.220880   -0.460296   -0.516116
C        2.806991   -0.052729    0.833414
H        1.971529    0.391144   -1.154945
H        2.949009   -1.035913   -1.088812
H        2.850464   -0.925722    1.499914
H        2.150432    0.674902    1.321920
C        4.222310    0.534112    0.694455
H        4.911881   -0.191597    0.244895
H        4.221901    1.428990    0.060894
H        4.626301    0.818401    1.673292
C        1.279909   -2.278267   -0.510053
C       -0.091205   -2.408926   -0.113053
H        2.041074   -2.620773    0.186992
H        1.509790   -2.509637   -1.547134
H       -0.297144   -2.751358    0.901732
H       -0.798112   -2.768000   -0.861162

31
Pd-D-t_040, G=-610.779393 a.u., freq(imag)=i333.07
C       -1.468187    2.227935    0.427888
H       -1.614998    3.267621    0.693586
C       -2.388706    1.242118    0.504789
H       -3.367911    1.503730    0.916267
N       -2.199197   -0.040616    0.084347
C       -3.178956   -1.019763    0.505943
H       -3.196049   -1.866017   -0.190278
H       -2.997902   -1.428514    1.517455
H       -4.189526   -0.581400    0.510307
O       -0.159387    1.891175   -0.003759
C        0.300923    2.743436   -1.055376
H        0.332611    3.782295   -0.701983
H        1.314994    2.429685   -1.317535
H       -0.355740    2.677502   -1.930990
Pd      -0.199375   -0.428704   -0.180445
C        2.070420   -0.470356   -0.451784
C        2.593284    0.042232    0.886065
H        1.842782    0.327154   -1.170937
H        2.820223   -1.093021   -0.940566
H        2.686357   -0.795797    1.590575
H        1.881226    0.745707    1.330066
C        3.964168    0.727841    0.742430
H        4.713552    0.040148    0.331394
H        3.907087    1.595641    0.074329
H        4.328084    1.079479    1.714981
C        1.095109   -2.353728   -0.390551
C       -0.305050   -2.472262   -0.112866
H        1.797814   -2.630185    0.391061
H        1.423476   -2.611992   -1.393396
H       -0.618832   -2.764646    0.888539
H       -0.964529   -2.806823   -0.911995

35
Pd-D-t_041, G=-916.843026 a.u., freq(imag)=i411.78
C        2.800113    0.449312   -0.446461
H        3.864916    0.372310   -0.697286
C        2.267813    1.709643   -0.259359
H        2.887380    2.594339   -0.365039
N        2.139752   -0.711269   -0.355951
C        2.864186   -1.946136   -0.570965
H        2.415843   -2.544525   -1.376483
H        3.908357   -1.743903   -0.851532
H        2.882127   -2.575724    0.331023
C       -0.316539    2.881597   -1.051949
H       -1.381785    2.963985   -0.806544
H        0.125448    3.884724   -1.024941
H       -0.219031    2.484005   -2.066183
C        0.298770    2.659291    1.730742
H        0.704981    3.675992    1.672273
H       -0.767447    2.724773    1.979137
H        0.812276    2.120990    2.532364
P        0.550222    1.743160    0.133361
Pd       0.113621   -0.639030    0.136177
C       -2.219930   -0.488628    0.541978
C       -2.825996   -0.132488   -0.811923
H       -1.887411    0.388807    1.102439
H       -2.968532   -0.955793    1.182671
H       -3.054460   -1.050554   -1.371031
H       -2.101723    0.418438   -1.421740
C       -4.113901    0.696978   -0.670445
H       -4.874602    0.154550   -0.095374
H       -3.922463    1.645275   -0.153275
H       -4.540701    0.932658   -1.652624
C       -1.457369   -2.415146    0.614329
C       -0.128395   -2.718009    0.186280
H       -2.277520   -2.697570   -0.040692
H       -1.674407   -2.555029    1.670047
H        0.019217   -3.104545   -0.821063
H        0.578839   -3.084817    0.927588

31
Pd-D-t_042, G=-933.784618 a.u., freq(imag)=i371.10
C        2.150401    1.801883   -0.617720
H        2.692493    2.680576   -0.942632
C        2.691999    0.541332   -0.658196
H        3.732876    0.459705   -0.992765
N        2.077522   -0.604683   -0.338120
C        2.811262   -1.846817   -0.456270
H        2.832676   -2.398255    0.494676
H        2.370095   -2.515887   -1.210469
H        3.854398   -1.660922   -0.750960
S        0.467687    1.981536   -0.153004
C        0.539095    2.570550    1.600950
H        0.953218    3.582018    1.618872
H       -0.481057    2.594514    1.998826
H        1.160895    1.899109    2.195820
Pd       0.062210   -0.480564    0.127295
C       -2.220076   -0.156001    0.461436
C       -2.771402    0.126997   -0.931816
H       -1.856823    0.742572    0.969996
H       -3.003284   -0.548181    1.110490
H       -3.043103   -0.817742   -1.422815
H       -2.004335    0.590770   -1.560818
C       -4.008795    1.040333   -0.881897
H       -4.811793    0.592049   -0.283628
H       -3.764905    2.013443   -0.439656
H       -4.401066    1.220911   -1.889511
C       -1.542877   -2.128091    0.721456
C       -0.212366   -2.514832    0.371361
H       -2.350283   -2.420570    0.055955
H       -1.805219   -2.160167    1.775275
H       -0.044909   -2.998900   -0.589820
H        0.459349   -2.833019    1.166672

31
Pd-D-t_043, G=-995.572830 a.u., freq(imag)=i300.46
C       -1.847735    2.261036   -0.002705
H       -2.264305    3.260194    0.017027
C       -2.562457    1.171014    0.245688
H       -3.620014    1.304130    0.479488
N       -2.103586   -0.204425    0.231419
C       -2.863790   -0.919476   -0.843880
H       -2.593004   -1.976301   -0.831157
H       -3.945073   -0.829171   -0.675101
H       -2.611162   -0.488442   -1.813795
C       -2.439852   -0.807476    1.559650
H       -2.169093   -1.864178    1.551820
H       -1.882090   -0.292222    2.343325
H       -3.515844   -0.719656    1.760983
Cl      -0.143102    2.242667   -0.396477
Pd       0.090932   -0.405756   -0.159882
C        2.338203   -0.273655   -0.515093
C        2.862871    0.322034    0.782416
H        1.983771    0.450650   -1.259668
H        3.106398   -0.851590   -1.024250
H        3.166671   -0.482058    1.463532
H        2.090504    0.898903    1.303736
C        4.073954    1.234360    0.499217
H        4.886193    0.679514    0.017302
H        3.802845    2.073264   -0.151220
H        4.457427    1.647266    1.437638
C        1.587903   -2.258203   -0.355676
C        0.232756   -2.448816    0.038553
H        2.363907   -2.426030    0.384524
H        1.855126   -2.524068   -1.373753
H        0.025982   -2.689898    1.080990
H       -0.454372   -2.884793   -0.685690

31
Pd-D-t_044, G=-635.210576 a.u., freq(imag)=i289.51
C       -1.436542    2.390068   -0.249227
H       -1.605964    3.453199   -0.361655
C       -2.347640    1.477848    0.056321
H       -3.374884    1.804131    0.215530
N       -2.089278    0.056211    0.195545
C       -2.924854   -0.674868   -0.807484
H       -2.768970   -1.748396   -0.686190
H       -3.989204   -0.450303   -0.656704
H       -2.630135   -0.373968   -1.813849
C       -2.487623   -0.364161    1.574547
H       -2.331348   -1.439506    1.677876
H       -1.876810    0.166187    2.306656
H       -3.547573   -0.139375    1.753532
F       -0.129459    2.054015   -0.463105
Pd       0.055103   -0.338984   -0.154407
C        2.273888   -0.219537   -0.522076
C        2.757105    0.514931    0.720313
H        1.891885    0.424910   -1.328762
H        3.074266   -0.803447   -0.971643
H        3.065052   -0.209180    1.484025
H        1.960653    1.124767    1.163559
C        3.950002    1.427186    0.368268
H        4.787161    0.848288   -0.036442
H        3.670539    2.185587   -0.371071
H        4.300748    1.945292    1.266379
C        1.545427   -2.172091   -0.228977
C        0.176293   -2.358546    0.142262
H        2.300850   -2.299277    0.540881
H        1.838501   -2.509636   -1.218466
H       -0.056660   -2.552052    1.189444
H       -0.489097   -2.838572   -0.574927

31
Pd-D-t_045, G=-610.809143 a.u., freq(imag)=i362.50
C       -1.164458    2.297667   -0.311854
H       -1.289057    3.380666   -0.449198
C       -2.254540    1.568646    0.029096
H       -3.248274    1.984209    0.179224
O        0.040051    1.826250   -0.494391
N       -2.115698    0.119104    0.214271
C       -2.973255   -0.609142   -0.754330
H       -2.676084   -0.333864   -1.766943
H       -2.862475   -1.689371   -0.618225
H       -4.029373   -0.337163   -0.604964
C       -2.497459   -0.264924    1.596165
H       -1.852813    0.261503    2.301123
H       -3.544091    0.014116    1.792258
H       -2.386812   -1.345139    1.731361
Pd      -0.023183   -0.264548   -0.163023
C        2.247243   -0.232150   -0.544040
C        2.796499    0.435037    0.713259
H        1.882193    0.494643   -1.278194
H        3.024159   -0.805442   -1.050393
H        3.002021   -0.320873    1.484439
H        2.050541    1.122216    1.123767
C        4.089168    1.213361    0.414018
H        4.872367    0.553633    0.019391
H        3.908901    2.002464   -0.324717
H        4.476736    1.687887    1.323157
C        1.470679   -2.096078   -0.258422
C        0.102366   -2.291884    0.150070
H        2.245710   -2.276760    0.482882
H        1.731322   -2.458728   -1.249483
H       -0.087771   -2.520479    1.199813
H       -0.558745   -2.811241   -0.544800

35
Pd-D-t_046, G=-650.473640 a.u., freq(imag)=i305.20
C       -1.380464    2.286348    0.102086
H       -1.564852    3.355795    0.150145
C       -2.346631    1.395071    0.312172
H       -3.352123    1.735940    0.551218
O       -0.087015    1.913370   -0.152894
N       -2.150499   -0.043694    0.251386
C       -3.018535   -0.597435   -0.831515
H       -2.716226   -0.173420   -1.790133
H       -2.911881   -1.683617   -0.861189
H       -4.071360   -0.349443   -0.641121
C        0.758949    2.943588   -0.706049
H        0.430010    3.202778   -1.716762
H        0.738320    3.824763   -0.057917
H        1.769171    2.537068   -0.732266
C       -2.555140   -0.636065    1.561725
H       -2.448290   -1.721576    1.516984
H       -1.917277   -0.237181    2.351961
H       -3.602617   -0.391855    1.784156
Pd      -0.021475   -0.440048   -0.164687
C        2.218582   -0.484259   -0.489951
C        2.759435   -0.006760    0.852311
H        1.946727    0.310229   -1.198125
H        2.957481   -1.087099   -1.014168
H        2.889427   -0.863995    1.524145
H        2.053696    0.670869    1.347048
C        4.116946    0.702495    0.677590
H        4.861441    0.031265    0.235690
H        4.035407    1.583727    0.030552
H        4.497212    1.034989    1.648767
C        1.300199   -2.389532   -0.484537
C       -0.078532   -2.487211   -0.129750
H        2.039454   -2.686416    0.253125
H        1.567741   -2.606971   -1.514061
H       -0.330287   -2.796733    0.884511
H       -0.782554   -2.805435   -0.898008

39
Pd-D-t_047, G=-956.532783 a.u., freq(imag)=i314.38
C       -1.329186    2.345478    0.094947
H       -1.449301    3.431575    0.115975
C       -2.352324    1.534116    0.364006
H       -3.322670    1.963809    0.607857
N        0.008726    1.899239   -0.259191
P       -2.120300   -0.264994    0.316053
C        0.283412    2.355160   -1.653402
H        0.184078    3.446495   -1.738480
H        1.302894    2.078726   -1.932331
H       -0.418605    1.874663   -2.337153
C        0.969215    2.550575    0.672987
H        1.986905    2.258667    0.407838
H        0.895078    3.645679    0.613893
H        0.756803    2.232090    1.695367
C       -3.404627   -0.883665   -0.852675
H       -3.378342   -1.977749   -0.878720
H       -4.405201   -0.565004   -0.541735
H       -3.204262   -0.506972   -1.859375
C       -2.697008   -0.869024    1.959284
H       -3.726632   -0.552063    2.156425
H       -2.655699   -1.962675    1.979963
H       -2.044339   -0.482318    2.746561
Pd       0.138983   -0.471755   -0.216305
C        2.436040   -0.479248   -0.490104
C        3.028840   -0.418203    0.910779
H        2.246224    0.503039   -0.932211
H        3.095114   -0.992064   -1.188362
H        3.159491   -1.433038    1.306782
H        2.348296    0.091794    1.603742
C        4.394779    0.294975    0.917172
H        5.111407   -0.218779    0.266956
H        4.314172    1.331789    0.569542
H        4.811443    0.313133    1.929724
C        1.401442   -2.390656   -0.779380
C        0.061385   -2.560091   -0.336143
H        2.201655   -2.758318   -0.147510
H        1.597227   -2.436620   -1.846000
H       -0.109085   -2.975509    0.655610
H       -0.698259   -2.805894   -1.075613

31
Pd-D-t_048, G=-933.793168 a.u., freq(imag)=i395.65
C       -1.758831    2.241772   -0.045337
H       -2.186008    3.243971   -0.045951
C       -2.579784    1.217640    0.223790
H       -3.640672    1.350105    0.438811
N       -2.129712   -0.176282    0.244885
C       -2.880048   -0.928481   -0.796091
H       -2.598286   -1.983905   -0.770812
H       -3.963177   -0.844906   -0.619813
H       -2.643298   -0.508586   -1.774704
C       -2.426883   -0.751000    1.583475
H       -2.143201   -1.805748    1.608220
H       -1.861646   -0.201476    2.337715
H       -3.501502   -0.665158    1.805426
S       -0.054129    2.114690   -0.393258
Pd       0.018464   -0.310361   -0.166657
C        2.342198   -0.271006   -0.537377
C        2.927321    0.260264    0.767147
H        2.007542    0.518455   -1.215360
H        3.094936   -0.823691   -1.099950
H        3.131324   -0.573841    1.453558
H        2.204363    0.911073    1.268055
C        4.231215    1.039038    0.522048
H        4.989812    0.408949    0.040516
H        4.055773    1.907285   -0.123254
H        4.648935    1.404500    1.467436
C        1.551997   -2.153320   -0.388816
C        0.199956   -2.377318    0.032868
H        2.342862   -2.381387    0.321267
H        1.790520   -2.439096   -1.409930
H        0.029746   -2.657642    1.072738
H       -0.476162   -2.848907   -0.680051

35
Pd-D-t_049, G=-973.459372 a.u., freq(imag)=i346.87
C       -1.777422    2.175437   -0.094304
H       -2.157708    3.193324   -0.082655
C       -2.567878    1.159177    0.243483
H       -3.604199    1.347616    0.528915
N       -2.184680   -0.243007    0.248146
C       -2.984117   -0.937075   -0.811022
H       -2.770672   -2.006613   -0.780347
H       -4.058680   -0.786021   -0.641877
H       -2.712610   -0.537867   -1.789374
C       -2.542614   -0.807076    1.585090
H       -2.325081   -1.875803    1.594578
H       -1.955703   -0.308088    2.358027
H       -3.611878   -0.661788    1.790494
S       -0.121819    1.956160   -0.692579
C        0.809109    3.044737    0.459429
H        0.695329    2.712476    1.492296
H        1.858285    2.998172    0.159638
H        0.452757    4.071046    0.343428
Pd      -0.000138   -0.520564   -0.162986
C        2.286996   -0.642023   -0.557441
C        2.923086   -0.110951    0.719504
H        2.014308    0.124252   -1.289003
H        2.968121   -1.302272   -1.090787
H        3.133764   -0.941332    1.404675
H        2.240318    0.559316    1.254256
C        4.237229    0.630990    0.409476
H        4.960120   -0.030437   -0.080464
H        4.071531    1.489961   -0.251616
H        4.693030    1.000232    1.333995
C        1.357712   -2.515235   -0.314514
C        0.016531   -2.563163    0.161438
H        2.154638   -2.742045    0.386450
H        1.537976   -2.846255   -1.332799
H       -0.145424   -2.735384    1.225168
H       -0.741805   -2.982959   -0.498246

27
Pd-D-t_050, G=-857.347379 a.u., freq(imag)=i279.54
C       -1.179251    2.445910   -0.330306
H       -1.254908    3.533405   -0.474259
C       -2.399473    1.700959   -0.040089
H       -3.347569    2.227942    0.025020
O       -0.062159    1.914499   -0.421944
P       -2.189480    0.046970    0.169820
C       -3.784878   -0.780044    0.523695
H       -4.608315   -0.061929    0.546413
H       -3.977207   -1.536389   -0.245786
H       -3.717852   -1.294844    1.488849
Pd       0.063492   -0.386863   -0.135472
C        2.309868   -0.156688   -0.503827
C        2.745342    0.515482    0.786084
H        1.913433    0.519301   -1.271586
H        3.113580   -0.726068   -0.963279
H        3.067618   -0.239705    1.512979
H        1.922560    1.075505    1.245717
C        3.911835    1.486247    0.503329
H        4.771420    0.961354    0.072812
H        3.610471    2.278783   -0.189411
H        4.236016    1.957339    1.436829
C        1.608733   -2.197959   -0.294661
C        0.252476   -2.442263    0.068143
H        2.372239   -2.312503    0.468108
H        1.913444   -2.458342   -1.303278
H        0.022539   -2.680836    1.105863
H       -0.406547   -2.897720   -0.669228

23
Pd-D-t_051, G=-874.286083 a.u., freq(imag)=i287.47
C       -1.852924    2.125371   -0.261522
H       -2.193429    3.161334   -0.399234
C       -2.868094    1.101956    0.104583
H       -3.906518    1.413519    0.212535
O       -0.669542    1.837927   -0.408263
S       -2.455121   -0.463742    0.344709
Pd      -0.113760   -0.416611   -0.084535
C        2.069185    0.025640   -0.559014
C        2.465768    0.812904    0.679330
H        1.566601    0.606644   -1.344390
H        2.926992   -0.448121   -1.029867
H        2.912054    0.140866    1.421708
H        1.597998    1.284408    1.156968
C        3.483042    1.909702    0.299367
H        4.386045    1.477513   -0.144811
H        3.055597    2.621201   -0.414885
H        3.779255    2.465438    1.194644
C        1.634326   -2.039638   -0.255927
C        0.324797   -2.414453    0.171227
H        2.432804   -2.054278    0.479591
H        1.926414   -2.314717   -1.264671
H        0.159738   -2.635715    1.225712
H       -0.308927   -2.966415   -0.522197

23
Pd-D-t_052, G=-936.503569 a.u., freq(imag)=i367.92
C       -2.779586    1.351015    0.078570
H       -3.796339    1.679024    0.224918
C       -1.695001    2.069247   -0.289136
H       -1.884239    3.137684   -0.468689
O       -0.470470    1.664514   -0.454635
Cl      -2.553796   -0.409879    0.392479
Pd      -0.153585   -0.410854   -0.110667
C        2.068912    0.010792   -0.550514
C        2.532147    0.748036    0.702043
H        1.538729    0.663645   -1.252868
H        2.916444   -0.392387   -1.105198
H        2.923677    0.034677    1.440113
H        1.686398    1.263393    1.166624
C        3.624235    1.776402    0.361276
H        4.502086    1.295800   -0.088563
H        3.249688    2.526210   -0.344433
H        3.954960    2.301742    1.264445
C        1.664976   -1.942657   -0.275902
C        0.368814   -2.365682    0.189825
H        2.488584   -1.999167    0.431858
H        1.936241   -2.258451   -1.279963
H        0.253917   -2.602145    1.248274
H       -0.233932   -2.981837   -0.477839

23
Pd-D-t_053, G=-576.123224 a.u., freq(imag)=i375.46
C        2.956134   -0.935429    0.210416
H        4.008278   -1.018731    0.427598
C        2.047156   -1.840556   -0.194113
H        2.417978   -2.862733   -0.347111
O        0.774250   -1.626253   -0.421164
F        2.490680    0.403383    0.414642
Pd       0.324942    0.415469   -0.072907
C       -1.883196   -0.014936   -0.566859
C       -2.343621   -0.818314    0.647809
H       -1.315214   -0.622149   -1.282685
H       -2.737603    0.358270   -1.132902
H       -2.769021   -0.147155    1.406359
H       -1.489407   -1.325377    1.106269
C       -3.396111   -1.865272    0.246976
H       -4.282024   -1.394408   -0.197526
H       -2.986743   -2.573254   -0.482266
H       -3.723683   -2.437964    1.121954
C       -1.552681    1.900203   -0.236030
C       -0.266750    2.335298    0.258393
H       -2.386376    1.937606    0.462295
H       -1.816347    2.253159   -1.230267
H       -0.171503    2.549197    1.324413
H        0.328643    2.985576   -0.384420

27
Pd-D-t_054, G=-591.381792 a.u., freq(imag)=i371.05
C        1.431157   -2.220622   -0.147519
H        1.594922   -3.302750   -0.231003
C        2.467299   -1.468421    0.280723
H        3.436475   -1.816213    0.616974
O        0.237156   -1.778139   -0.463332
O        2.236620   -0.068769    0.479266
C        3.260070    0.755250   -0.092855
H        4.225720    0.492668    0.356363
H        3.312308    0.615851   -1.178725
H        3.017455    1.791530    0.150644
Pd       0.167052    0.296979   -0.066054
C       -2.076060    0.225489   -0.573451
C       -2.664024   -0.519917    0.622448
H       -1.624231   -0.451014   -1.308535
H       -2.854582    0.761318   -1.117490
H       -2.958685    0.192463    1.405469
H       -1.908977   -1.183297    1.054408
C       -3.888911   -1.352189    0.207751
H       -4.681082   -0.719395   -0.212278
H       -3.617484   -2.099561   -0.546274
H       -4.306090   -1.883719    1.070740
C       -1.423991    2.069737   -0.188041
C       -0.084166    2.292362    0.302629
H       -2.239469    2.210626    0.518278
H       -1.639241    2.477493   -1.172746
H        0.046857    2.475440    1.370148
H        0.593243    2.862664   -0.335101

31
Pd-D-t_055, G=-897.466384 a.u., freq(imag)=i331.07
C       -0.854220    2.432788   -0.383876
H       -0.799647    3.519312   -0.551595
C       -2.075276    1.880334   -0.075584
H       -2.969565    2.492202    0.005230
O        0.273552    1.808830   -0.503546
C       -3.292794   -0.665883   -0.963792
H       -2.990503   -0.482026   -1.998281
H       -3.332217   -1.747473   -0.794031
H       -4.293830   -0.246866   -0.807833
C       -2.784866   -0.266548    1.832593
H       -2.153906    0.175394    2.608454
H       -3.797482    0.143634    1.924160
H       -2.827412   -1.350247    1.987070
P       -2.063934    0.124317    0.172945
Pd       0.178642   -0.314382   -0.181950
C        2.461073   -0.231835   -0.533747
C        2.975695    0.419594    0.743078
H        2.137897    0.500102   -1.281290
H        3.225606   -0.853919   -0.998541
H        3.148247   -0.344033    1.515003
H        2.224624    1.112165    1.136299
C        4.287162    1.187124    0.496727
H        5.074908    0.522607    0.120043
H        4.140571    1.986337   -0.238610
H        4.649863    1.646406    1.424112
C        1.602066   -2.170147   -0.247288
C        0.228228   -2.365926    0.118030
H        2.359879   -2.316007    0.517396
H        1.901459   -2.501228   -1.237386
H       -0.001962   -2.591419    1.158758
H       -0.425902   -2.855749   -0.601904

27
Pd-D-t_056, G=-914.397717 a.u., freq(imag)=i355.08
C        2.308949    1.727344   -0.294596
H        3.200066    2.275683   -0.576799
C        1.175970    2.325250    0.184042
H        1.213396    3.413762    0.341673
O        0.047262    1.758098    0.467239
S        2.274215   -0.010924   -0.626698
C        3.227347   -0.748653    0.774135
H        2.814249   -0.416680    1.727654
H        3.165051   -1.837501    0.688435
H        4.271382   -0.436407    0.686346
Pd       0.005624   -0.332128    0.024538
C       -2.217716   -0.223816    0.625581
C       -2.837524    0.538473   -0.539857
H       -1.762606    0.438438    1.369599
H       -2.967382   -0.812449    1.153954
H       -3.149726   -0.161345   -1.327527
H       -2.097153    1.212906   -0.980553
C       -4.056353    1.358758   -0.082055
H       -4.834089    0.715603    0.348654
H       -3.769632    2.096223    0.676057
H       -4.497963    1.900390   -0.926646
C       -1.532815   -2.118889    0.150911
C       -0.215556   -2.336355   -0.383844
H       -2.374069   -2.210137   -0.531343
H       -1.726756   -2.524295    1.140182
H       -0.112715   -2.493766   -1.457186
H        0.489910   -2.905201    0.222108

27
Pd-D-t_057, G=-976.154022 a.u., freq(imag)=i316.69
C       -2.302795    2.000904   -0.038670
H       -2.853364    2.930147   -0.079750
C       -2.873617    0.830792    0.232062
H       -3.941602    0.774501    0.420661
O       -2.194654   -0.358736    0.317083
C       -3.040346   -1.528963    0.471638
H       -3.604298   -1.701082   -0.448966
H       -2.377163   -2.366996    0.673428
H       -3.713812   -1.380047    1.319547
Cl      -0.587327    2.177552   -0.350107
Pd       0.022599   -0.427165   -0.140500
C        2.263479   -0.146805   -0.499750
C        2.734075    0.480589    0.804733
H        1.812624    0.544635   -1.224727
H        3.088075   -0.610546   -1.038191
H        3.128995   -0.296631    1.469649
H        1.910029    0.964443    1.340986
C        3.837282    1.519964    0.520714
H        4.699834    1.060907    0.025566
H        3.471397    2.332934   -0.115928
H        4.183075    1.959984    1.461279
C        1.718368   -2.134238   -0.378990
C        0.378185   -2.430290    0.016947
H        2.503863   -2.279358    0.356930
H        1.994807   -2.384541   -1.398958
H        0.190478   -2.695280    1.058662
H       -0.278501   -2.903715   -0.714142

27
Pd-D-t_058, G=-615.786421 a.u., freq(imag)=i304.16
C       -1.817935    2.281269   -0.121999
H       -2.062723    3.332222   -0.178918
C       -2.641380    1.297382    0.217555
H       -3.679386    1.490401    0.467053
O       -2.217676   -0.010889    0.326205
C       -3.263672   -1.006481    0.184731
H       -3.617902   -1.032330   -0.849301
H       -2.820092   -1.960523    0.463902
H       -4.082113   -0.766091    0.868893
F       -0.506164    2.015317   -0.425469
Pd      -0.055409   -0.356824   -0.114700
C        2.161871   -0.173837   -0.522102
C        2.632888    0.610356    0.695968
H        1.707238    0.429627   -1.323958
H        2.989721   -0.692576   -1.002390
H        3.019900   -0.079340    1.455218
H        1.810738    1.166541    1.161777
C        3.742118    1.599951    0.286392
H        4.604118    1.077016   -0.141841
H        3.381324    2.325519   -0.450594
H        4.086586    2.155051    1.164432
C        1.579875   -2.105812   -0.184699
C        0.224509   -2.341300    0.218898
H        2.350241   -2.198132    0.575944
H        1.863594   -2.474393   -1.166197
H        0.015363   -2.507284    1.276771
H       -0.430528   -2.871718   -0.473467

35
Pd-D-t_059, G=-937.124560 a.u., freq(imag)=i258.43
C       -1.109841    2.520843   -0.015458
H       -1.139183    3.608550   -0.027457
C       -2.196165    1.771957    0.208553
H       -3.139303    2.279808    0.394814
O        0.130608    1.985894   -0.233102
C       -3.346938   -0.585067   -1.040294
H       -3.039422   -0.254714   -2.036098
H       -3.411583   -1.677909   -1.037952
H       -4.336894   -0.174303   -0.815469
C        1.143054    2.935864   -0.632999
H        0.909029    3.342266   -1.621219
H        1.213792    3.738899    0.106378
H        2.085641    2.392402   -0.668622
C       -2.837631   -0.559694    1.816640
H       -2.892295   -1.652261    1.857245
H       -2.208548   -0.210118    2.639688
H       -3.847062   -0.152922    1.938974
P       -2.108117   -0.032966    0.208000
Pd       0.166801   -0.491722   -0.190478
C        2.400796   -0.531074   -0.479792
C        2.916322   -0.067887    0.874275
H        2.183601    0.266944   -1.203649
H        3.104842   -1.200425   -0.968493
H        2.991413   -0.925832    1.553701
H        2.222172    0.639821    1.345174
C        4.307347    0.587960    0.747001
H        5.037866   -0.114156    0.331062
H        4.284213    1.470029    0.096582
H        4.666319    0.906118    1.731186
C        1.349833   -2.492833   -0.467932
C       -0.033888   -2.563673   -0.149433
H        2.072216   -2.764828    0.294426
H        1.649870   -2.692746   -1.491325
H       -0.325982   -2.852880    0.858518
H       -0.734026   -2.843565   -0.934044

27
Pd-D-t_060, G=-914.370744 a.u., freq(imag)=i405.13
C       -2.053956    2.068233    0.075385
H       -2.541736    3.039626    0.128962
C       -2.783189    1.004786    0.425969
H       -3.812152    1.027922    0.772115
O       -2.211560   -0.286292    0.465506
C       -3.110288   -1.314554    0.028531
H       -3.329694   -1.210103   -1.039931
H       -2.627810   -2.271354    0.226671
H       -4.041461   -1.251241    0.604267
S       -0.377017    2.047292   -0.434180
Pd      -0.086513   -0.356584   -0.101073
C        2.215626   -0.243127   -0.533504
C        2.797431    0.400358    0.721963
H        1.795320    0.481063   -1.237536
H        2.993037   -0.755029   -1.101494
H        3.092010   -0.377428    1.440228
H        2.041211    1.017773    1.215471
C        4.022951    1.266375    0.384528
H        4.813627    0.674205   -0.093476
H        3.753441    2.081814   -0.296126
H        4.441409    1.714462    1.292996
C        1.567007   -2.123259   -0.272935
C        0.229690   -2.384846    0.180697
H        2.373883   -2.287833    0.437344
H        1.801356   -2.467223   -1.277134
H        0.075285   -2.607454    1.237086
H       -0.435019   -2.916463   -0.501064

31
Pd-D-t_061, G=-954.042485 a.u., freq(imag)=i351.90
C        2.356305    1.618505   -0.486312
H        2.987365    2.475383   -0.697348
C        2.877399    0.390882   -0.538940
H        3.920406    0.218244   -0.790973
O        2.160077   -0.747428   -0.263577
C        2.820948   -1.992415   -0.603744
H        3.824680   -2.001100   -0.170589
H        2.226139   -2.790319   -0.164746
H        2.866809   -2.103469   -1.690516
S        0.634790    1.934209   -0.182346
C        0.700203    2.785831    1.448991
H        1.257336    3.719088    1.341529
H       -0.331240    3.018043    1.726455
H        1.160666    2.146917    2.203622
Pd      -0.048134   -0.500516    0.171266
C       -2.322387   -0.081791    0.429502
C       -2.771304    0.242193   -0.989489
H       -1.869324    0.754101    0.972998
H       -3.163079   -0.386345    1.050875
H       -3.151506   -0.664583   -1.475441
H       -1.934724    0.597062   -1.600878
C       -3.880040    1.311667   -0.969489
H       -4.752199    0.972421   -0.399575
H       -3.527096    2.249042   -0.525143
H       -4.209201    1.529325   -1.990500
C       -1.844773   -2.046197    0.750410
C       -0.522961   -2.478585    0.423635
H       -2.644618   -2.324057    0.070245
H       -2.119148   -2.064588    1.801221
H       -0.362301   -2.968040   -0.538098
H        0.117612   -2.821867    1.237372

27
Pd-D-t_062, G=-1180.315902 a.u., freq(imag)=i314.36
C       -1.696566    2.409348   -0.137232
H       -2.037190    3.444098   -0.190088
C       -2.685939    1.403366    0.103264
H       -3.725427    1.703189    0.216682
S       -0.068214    2.146808   -0.342953
P       -2.177593   -0.205471    0.205087
C       -3.612606   -1.303271    0.508340
H       -4.539188   -0.730145    0.595291
H       -3.702275   -2.019855   -0.316246
H       -3.445912   -1.872820    1.429681
Pd       0.085620   -0.415049   -0.136289
C        2.395005   -0.265757   -0.510126
C        2.878282    0.308827    0.811830
H        2.065486    0.468259   -1.252046
H        3.165024   -0.859536   -0.995623
H        3.119764   -0.505700    1.505616
H        2.103324    0.912597    1.299520
C        4.133517    1.178054    0.590386
H        4.946497    0.595012    0.144144
H        3.922029    2.027721   -0.067567
H        4.487017    1.573144    1.548258
C        1.605003   -2.272824   -0.399293
C        0.249192   -2.502201   -0.030182
H        2.372368   -2.454514    0.346034
H        1.888021   -2.494922   -1.423238
H        0.028643   -2.785378    0.998121
H       -0.426732   -2.909020   -0.780221

31
Pd-D-t_063, G=-1282.224809 a.u., freq(imag)=i258.60
C       -1.602237    2.548553   -0.147925
H       -1.852007    3.601525   -0.214785
C       -2.468387    1.569883    0.101598
H       -3.508553    1.861202    0.249540
P       -2.036262   -0.199402    0.209368
C       -3.192846   -0.995936   -0.985138
H       -3.090238   -2.083745   -0.918697
H       -4.231796   -0.728065   -0.766714
H       -2.946656   -0.684382   -2.003910
C       -2.685372   -0.702163    1.860376
H       -2.566040   -1.783515    1.981879
H       -2.120636   -0.199302    2.650160
H       -3.746724   -0.452301    1.960509
Cl       0.119857    2.289758   -0.413993
Pd       0.283228   -0.440122   -0.183128
C        2.527069   -0.300391   -0.502709
C        3.020951    0.249402    0.823826
H        2.232400    0.450790   -1.247239
H        3.268272   -0.934247   -0.982473
H        3.270234   -0.578004    1.499163
H        2.250107    0.844632    1.328606
C        4.273755    1.126313    0.610127
H        5.083911    0.553800    0.146150
H        4.056383    1.988259   -0.030062
H        4.633385    1.503498    1.572907
C        1.645016   -2.349741   -0.388892
C        0.278729   -2.525354   -0.045278
H        2.397856   -2.519046    0.373477
H        1.947876   -2.567114   -1.407819
H        0.024348   -2.787571    0.980182
H       -0.404300   -2.899036   -0.805554

31
Pd-D-t_064, G=-1220.449913 a.u., freq(imag)=i367.97
C       -1.479099    2.492070   -0.125469
H       -1.715171    3.556160   -0.174810
C       -2.477688    1.612730    0.133761
H       -3.501353    1.948030    0.294624
P       -2.061983   -0.130536    0.206387
C       -3.182003   -0.988149   -0.989648
H       -3.035871   -2.071962   -0.933921
H       -4.232583   -0.759756   -0.776508
H       -2.944345   -0.653814   -2.003208
C       -2.678693   -0.751558    1.835676
H       -2.533246   -1.834417    1.906869
H       -2.115011   -0.268704    2.638601
H       -3.743794   -0.526697    1.963625
S        0.200025    2.114210   -0.397897
Pd       0.194641   -0.327097   -0.190267
C        2.542409   -0.301432   -0.532165
C        3.105272    0.196110    0.793807
H        2.272587    0.505579   -1.218601
H        3.273701   -0.911884   -1.061462
H        3.238042   -0.648805    1.484789
H        2.399778    0.883233    1.272029
C        4.458601    0.905040    0.607168
H        5.200607    0.236128    0.153156
H        4.356629    1.782909   -0.040967
H        4.856992    1.244664    1.570707
C        1.628072   -2.213214   -0.398706
C        0.260740   -2.421597   -0.025620
H        2.393103   -2.439681    0.338332
H        1.901688   -2.476152   -1.416333
H        0.046177   -2.713835    1.001541
H       -0.407728   -2.853832   -0.768481

35
Pd-D-t_065, G=-1260.110871 a.u., freq(imag)=i318.97
C       -1.469572    2.463505   -0.209450
H       -1.645156    3.536285   -0.263391
C       -2.438440    1.600342    0.113898
H       -3.440081    1.979514    0.317261
P       -2.130739   -0.192779    0.239232
C       -3.348910   -0.953599   -0.916131
H       -3.305926   -2.043614   -0.826129
H       -4.367393   -0.623006   -0.687029
H       -3.104282   -0.678845   -1.945771
C       -2.766872   -0.637902    1.911050
H       -2.707187   -1.722561    2.045597
H       -2.156077   -0.158213    2.680647
H       -3.809566   -0.325277    2.031100
S        0.167553    1.959164   -0.709989
C        1.201028    3.007491    0.388681
H        2.242042    2.816700    0.120191
H        0.971953    4.057963    0.193489
H        1.030563    2.764571    1.438542
Pd       0.149031   -0.533434   -0.200769
C        2.453136   -0.695031   -0.542354
C        3.051044   -0.262620    0.787809
H        2.282791    0.118101   -1.254058
H        3.095103   -1.405248   -1.058073
H        3.155826   -1.131173    1.449887
H        2.390469    0.439135    1.311768
C        4.435527    0.385536    0.590470
H        5.134322   -0.311853    0.115890
H        4.378091    1.279259   -0.042342
H        4.859384    0.682312    1.555641
C        1.348429   -2.580261   -0.393102
C       -0.011128   -2.611658    0.024425
H        2.112440   -2.840672    0.331131
H        1.568763   -2.854928   -1.419528
H       -0.228974   -2.832791    1.067909
H       -0.757749   -2.957440   -0.687824

23
Pd-D-t_066, G=-1259.501246 a.u., freq(imag)=i333.03
C       -3.032218    0.619513    0.295014
H       -4.101609    0.624075    0.507841
C       -2.507444    1.808738   -0.018706
H       -3.031093    2.752242   -0.080534
S       -2.279773   -0.950386    0.424910
Cl      -0.778206    1.988348   -0.392209
Pd      -0.015745   -0.493550   -0.127076
C        2.167842    0.077412   -0.543989
C        2.645428    0.727720    0.747829
H        1.691081    0.775009   -1.243213
H        3.000596   -0.360531   -1.093237
H        3.049163   -0.039526    1.422074
H        1.809412    1.194612    1.280283
C        3.732014    1.785603    0.480458
H        4.603303    1.344159   -0.018223
H        3.353043    2.591705   -0.158532
H        4.073356    2.235467    1.419804
C        1.738057   -2.021578   -0.353925
C        0.462084   -2.487688    0.089408
H        2.561621   -2.038172    0.353622
H        2.018919   -2.235784   -1.380720
H        0.332041   -2.753947    1.136509
H       -0.164270   -3.040060   -0.607724

27
Pd-D-t_067, G=-1237.384489 a.u., freq(imag)=i372.41
C        2.517170    1.430271   -0.567795
C        2.981452    0.171285   -0.698977
S        0.833128    1.752112   -0.101642
S        2.143511   -1.331011   -0.414358
C        1.032659    2.338259    1.633042
H        1.589354    3.278836    1.634171
H        0.034118    2.512993    2.044053
H        1.555907    1.585141    2.224287
H        3.122429    2.302008   -0.797514
H        4.013814    0.048118   -1.029524
Pd      -0.037598   -0.570696    0.114564
C       -2.230963    0.178164    0.472055
C       -2.709481    0.610506   -0.908830
H       -1.710309    0.972348    1.016837
H       -3.074520   -0.095288    1.105903
H       -3.145938   -0.248922   -1.435951
H       -1.866232    0.947832   -1.521048
C       -3.759214    1.732963   -0.825863
H       -4.636083    1.416650   -0.247608
H       -3.346347    2.627673   -0.344949
H       -4.102178    2.020327   -1.826657
C       -1.921339   -1.910707    0.645239
C       -0.689948   -2.535776    0.276098
H       -2.764917   -2.012624   -0.031440
H       -2.188986   -1.930821    1.697786
H       -0.608450   -2.996453   -0.706473
H       -0.090398   -3.003201    1.054367

27
Pd-D-t_068, G=-1299.151236 a.u., freq(imag)=i291.84
C       -2.740826    1.269605    0.255501
H       -3.807633    1.429588    0.394629
C       -1.985199    2.305119   -0.100910
H       -2.377116    3.302599   -0.261766
S       -2.167010   -0.363894    0.663579
C       -3.224124   -1.374622   -0.452894
H       -2.991866   -2.420280   -0.240177
H       -4.271528   -1.185691   -0.206715
H       -3.021761   -1.141895   -1.498722
Cl      -0.254290    2.226797   -0.359884
Pd       0.150001   -0.452408   -0.061929
C        2.358987   -0.231989   -0.576433
C        2.919414    0.430045    0.671471
H        1.920293    0.444652   -1.321706
H        3.119424   -0.800791   -1.106134
H        3.299861   -0.334596    1.358973
H        2.149433    0.987244    1.217851
C        4.066489    1.390356    0.291194
H        4.878542    0.858558   -0.216012
H        3.719038    2.191897   -0.369778
H        4.477122    1.852990    1.194221
C        1.689884   -2.260156   -0.306494
C        0.366564   -2.498838    0.159361
H        2.507542   -2.366063    0.399353
H        1.918308   -2.537371   -1.330740
H        0.211809   -2.717542    1.215320
H       -0.343560   -2.962869   -0.523885

29
Pd-D-t_069, G=-1114.510267 a.u., freq(imag)=i306.09
C       -2.047288    0.868606   -0.129238
C       -2.407488   -0.441807    0.164284
C       -3.751304   -0.796942    0.247283
C       -4.721989    0.182947    0.031174
C       -4.350571    1.496812   -0.263839
C       -3.002129    1.848817   -0.346976
H       -4.029664   -1.820009    0.476754
H       -5.770729   -0.087630    0.094254
H       -5.109416    2.253848   -0.431623
H       -2.683378    2.860466   -0.574792
F       -0.721709    1.210772   -0.211156
Cl      -1.169126   -1.680709    0.450528
Pd       1.000457   -0.555234   -0.120122
C        2.741518    0.826810   -0.539248
C        2.850164    1.600489    0.767005
H        1.958493    1.176718   -1.231295
H        3.665650    0.875102   -1.112360
H        3.619126    1.148721    1.404399
H        1.911701    1.571779    1.333678
C        3.220600    3.069322    0.477301
H        4.179131    3.142167   -0.047700
H        2.457531    3.563763   -0.133479
H        3.308563    3.621246    1.418268
C        3.295699   -1.157368   -0.453030
C        2.316839   -2.112422   -0.030407
H        4.071052   -0.888645    0.258930
H        3.624325   -1.220374   -1.486310
H        2.323547   -2.448171    1.007191
H        1.959263   -2.844716   -0.754720

31
Pd-D-t_070, G=-1091.179335 a.u., freq(imag)=i355.77
C       -4.422817    1.516748   -0.131146
C       -5.179350    0.350352    0.143290
C       -4.700731   -0.921407    0.361552
C       -3.060235    1.685527   -0.251134
C       -3.352735   -1.348443    0.360856
C       -1.969195    0.760825   -0.142547
C       -2.208915   -0.623035    0.145295
H       -5.006874    2.423162   -0.270281
H       -6.257172    0.481485    0.185304
H       -5.432242   -1.699532    0.559518
H       -2.733729    2.698779   -0.469360
H       -3.178388   -2.403169    0.558146
F       -1.081466   -1.399875    0.228218
S       -0.398827    1.388967   -0.366464
Pd       1.135510   -0.579028   -0.129461
C        3.207737    0.478536   -0.460750
C        3.395069    1.253281    0.836887
H        2.532722    0.947235   -1.185232
H        4.150113    0.362922   -0.995114
H        4.014025    0.674019    1.532841
H        2.436289    1.426350    1.336906
C        4.076568    2.605040    0.551534
H        5.059894    2.467172    0.087979
H        3.469730    3.227369   -0.115265
H        4.220114    3.156299    1.486384
C        3.402144   -1.513002   -0.295360
C        2.257148   -2.270761    0.107853
H        4.186430   -1.372185    0.443707
H        3.765760   -1.693247   -1.303274
H        2.156705   -2.548921    1.158673
H        1.829482   -2.979031   -0.604271

29
Pd-D-t_071, G=-1052.746922 a.u., freq(imag)=i316.27
C       -1.953467    0.835737   -0.180154
C       -2.257843   -0.485349    0.153881
C       -3.632301   -0.758486    0.316857
C       -4.599836    0.230052    0.153137
C       -4.236251    1.537970   -0.182339
C       -2.885448    1.845091   -0.352054
H       -3.925601   -1.771457    0.576742
H       -5.647732   -0.024068    0.287865
H       -4.988768    2.309654   -0.311835
H       -2.548987    2.843623   -0.612980
F       -0.618092    1.188592   -0.359097
S       -1.054519   -1.766475    0.382629
Pd       0.917894   -0.578620   -0.134474
C        2.602862    0.873322   -0.529932
C        2.702531    1.670237    0.764336
H        1.858465    1.269711   -1.235861
H        3.551454    0.872240   -1.066205
H        3.400026    1.175089    1.452874
H        1.733051    1.702967    1.274822
C        3.184135    3.109575    0.503927
H        4.172232    3.118744    0.028431
H        2.490470    3.647116   -0.152874
H        3.257106    3.668189    1.443940
C        3.136994   -1.193687   -0.351703
C        2.179749   -2.177318    0.063705
H        3.877740   -0.866474    0.372422
H        3.501384   -1.253592   -1.373031
H        2.169184   -2.496615    1.104254
H        1.865230   -2.935215   -0.650918

33
Pd-D-t_072, G=-1092.407627 a.u., freq(imag)=i288.48
C       -1.913107    1.060180   -0.006809
C       -2.273748   -0.287949   -0.003442
C       -3.606282   -0.616196   -0.286376
C       -4.535815    0.391646   -0.545677
C       -4.141508    1.731764   -0.532088
C       -2.814738    2.078536   -0.263031
H       -3.904775   -1.659945   -0.305478
H       -5.565768    0.128665   -0.763225
H       -4.864256    2.515076   -0.737031
H       -2.480978    3.110630   -0.251831
F       -0.605723    1.401209    0.246125
S       -1.081415   -1.589805    0.328534
C       -1.114175   -1.663174    2.170500
H       -2.114137   -1.967711    2.485986
H       -0.387749   -2.422866    2.468587
H       -0.850764   -0.698012    2.604762
Pd       0.985602   -0.474915   -0.226715
C        2.684403    0.947503   -0.607944
C        3.030621    1.404490    0.800445
H        1.844123    1.480652   -1.080234
H        3.527704    1.058101   -1.286117
H        3.845397    0.789850    1.201178
H        2.179681    1.287580    1.483571
C        3.463284    2.885398    0.788261
H        4.340922    3.037178    0.150852
H        2.660062    3.534880    0.423868
H        3.722552    3.205830    1.802267
C        3.108684   -1.091218   -1.050585
C        2.155826   -2.097159   -0.700337
H        3.991642   -0.989999   -0.426679
H        3.265706   -0.902295   -2.108129
H        2.307135   -2.668717    0.214914
H        1.639267   -2.629724   -1.497527

35
Pd-D-t_073, G=-1147.970655 a.u., freq(imag)=i296.38
C       -4.815625    0.722839    0.641796
C       -4.011253    1.824477    0.582690
C       -2.691489    1.906452    0.042072
C       -4.492217   -0.583160    0.162634
C       -1.819895    0.908601   -0.282587
C       -3.280118   -1.111962   -0.172819
C       -1.936706   -0.538967   -0.098793
H       -5.825852    0.859952    1.017589
H       -4.428501    2.770552    0.916384
H       -2.323163    2.917130   -0.111927
H       -5.336997   -1.261384    0.063728
H       -3.303985   -2.134617   -0.534646
N       -0.872085   -1.296741    0.021856
C       -1.075774   -2.733824    0.238874
H       -1.292757   -3.248150   -0.707210
H       -0.169993   -3.168049    0.654694
H       -1.894667   -2.927410    0.940261
Cl      -0.288033    1.466929   -0.983849
Pd       1.146907   -0.562139   -0.149381
C        3.082141    0.615310   -0.313153
C        3.022334    1.550253    0.885841
H        2.583556    0.983237   -1.218966
H        4.110727    0.426521   -0.612765
H        3.516759    1.082259    1.745818
H        1.988056    1.747205    1.190153
C        3.720391    2.886511    0.562222
H        4.771548    2.731869    0.295312
H        3.231810    3.403474   -0.271225
H        3.687786    3.548155    1.433871
C        3.332628   -1.455199    0.165431
C        2.179352   -2.239057    0.446089
H        3.942623   -1.120900    0.998614
H        3.876797   -1.671710   -0.748498
H        1.913890   -2.425497    1.486480
H        1.913188   -3.028488   -0.255474

35
Pd-D-t_074, G=-787.617902 a.u., freq(imag)=i287.53
C       -4.859515    0.868021    0.009236
C       -4.036904    1.926745   -0.252494
C       -2.614217    1.917379   -0.322994
C       -4.465715   -0.478488    0.269213
C       -1.738354    0.889688   -0.169834
C       -3.229638   -1.065131    0.312722
C       -1.893737   -0.530999    0.108286
H       -5.928377    1.060825    0.027494
H       -4.500470    2.893580   -0.425579
H       -2.136650    2.871265   -0.531836
H       -5.291536   -1.158702    0.464932
H       -3.251851   -2.123799    0.536677
N       -0.814266   -1.287821    0.173157
C       -0.968526   -2.715438    0.468314
H       -1.562572   -3.225012   -0.301404
H        0.011811   -3.184586    0.497636
H       -1.445211   -2.876724    1.443762
F       -0.427738    1.279989   -0.307971
Pd       1.132135   -0.495674   -0.164915
C        2.886130    0.867367   -0.475041
C        2.945537    1.628140    0.842424
H        2.184435    1.278286   -1.217389
H        3.856383    0.858227   -0.967558
H        3.627354    1.119298    1.534415
H        1.964967    1.658228    1.332998
C        3.437178    3.070745    0.608810
H        4.437580    3.082295    0.162667
H        2.762805    3.621782   -0.056073
H        3.486216    3.609266    1.560645
C        3.369338   -1.193429   -0.378510
C        2.348911   -2.132884   -0.036085
H        4.100388   -0.936095    0.382067
H        3.755142   -1.225546   -1.392827
H        2.298523   -2.498909    0.989339
H        2.019422   -2.838121   -0.798497

43
Pd-D-t_075, G=-822.279523 a.u., freq(imag)=i332.67
C       -3.785071    1.526847   -1.191917
C       -2.447896    1.722588   -0.717749
C       -1.629265    0.889546   -0.005804
C       -4.695741    0.592705   -0.789917
C       -1.941743   -0.505499    0.355160
C       -4.481517   -0.427588    0.186727
C       -3.303870   -0.887754    0.698765
H       -4.131475    2.280242   -1.894884
H       -2.036481    2.686523   -0.993620
H       -5.699621    0.663598   -1.199504
H       -5.378340   -0.928820    0.544606
C       -1.191496   -2.728510    0.855454
H       -2.004391   -3.175845    0.270672
H       -0.290084   -3.318758    0.703811
H       -1.455613   -2.790898    1.919858
H       -3.381445   -1.698756    1.416554
C        0.174711    2.576011   -0.170169
H        0.158609    2.523920   -1.261061
H       -0.425225    3.433172    0.164059
H        1.201752    2.739276    0.161930
C       -0.228117    1.401732    1.901032
H       -0.520330    0.455069    2.353881
H        0.800452    1.625213    2.190033
H       -0.886789    2.201746    2.263478
N       -0.938927   -1.344008    0.454609
N       -0.299678    1.305811    0.409119
Pd       0.950065   -0.610295   -0.158389
C        2.888599    0.450457   -0.753881
C        3.570585    0.821314    0.558185
H        2.163734    1.188307   -1.114112
H        3.619137    0.371028   -1.557377
H        4.221278   -0.000264    0.882984
H        2.836511    0.957782    1.361527
C        4.416205    2.100366    0.412556
H        5.194171    1.974974   -0.348734
H        3.802978    2.961847    0.122566
H        4.909095    2.343505    1.359649
C        2.880811   -1.630099   -1.135301
C        1.829810   -2.420476   -0.590659
H        3.846035   -1.647945   -0.639265
H        2.926498   -1.529977   -2.215469
H        2.007586   -2.938060    0.352008
H        1.153158   -2.925769   -1.278705

33
Pd-D-t_076, G=-724.326010 a.u., freq(imag)=i306.92
C       -4.013739    1.757180   -0.127357
C       -2.708782    2.082285   -0.302868
C       -1.693736    1.055243   -0.200671
C       -2.129296   -0.370275    0.102707
C       -3.550547   -0.625842    0.275181
C       -4.434690    0.395041    0.162558
H       -4.779227    2.524011   -0.202818
H       -2.377784    3.091932   -0.520575
H       -3.905317   -1.625848    0.489187
H       -5.495704    0.203638    0.289797
O       -0.484937    1.304285   -0.352181
N       -1.158316   -1.235772    0.175817
C       -1.382549   -2.648696    0.457666
H       -1.023151   -3.228229   -0.399125
H       -0.772236   -2.924423    1.323017
H       -2.422759   -2.909160    0.655543
Pd       0.810918   -0.511623   -0.148703
C        2.682001    0.736919   -0.496182
C        2.764487    1.536437    0.797666
H        2.007481    1.160394   -1.252024
H        3.655068    0.668179   -0.978044
H        3.404220    1.013216    1.518995
H        1.778629    1.640975    1.265100
C        3.342737    2.938338    0.523578
H        4.347754    2.877194    0.091508
H        2.708168    3.503042   -0.168020
H        3.411616    3.505561    1.457424
C        3.047702   -1.309550   -0.324847
C        1.972303   -2.185275    0.032110
H        3.788160   -1.081577    0.436174
H        3.446061   -1.405831   -1.330369
H        1.905685   -2.526706    1.065532
H        1.633459   -2.906406   -0.711479

35
Pd-D-t_077, G=-763.228071 a.u., freq(imag)=i349.55
C       -3.804976    2.038851   -0.233547
C       -2.419152    1.962940   -0.341177
C       -1.513084    0.883845   -0.211474
C       -4.729523    1.036893    0.044802
C       -1.877623   -0.527303    0.094058
C       -4.431675   -0.308357    0.282094
C       -3.214725   -0.976557    0.303776
H       -4.218113    3.034172   -0.391767
H       -1.901683    2.891997   -0.568171
H       -5.777387    1.323072    0.081915
H       -5.292098   -0.945388    0.484099
O       -0.266832    1.145997   -0.371200
N       -0.835576   -1.362014    0.160941
H       -3.305287   -2.035032    0.518993
C       -1.052626   -2.768124    0.456776
H       -1.531728   -2.913153    1.437375
H       -1.686453   -3.254788   -0.300577
H       -0.093626   -3.284826    0.473228
Pd       1.025897   -0.527328   -0.172281
C        2.810921    0.872360   -0.481304
C        2.904817    1.634493    0.836905
H        2.081876    1.311635   -1.172195
H        3.765590    0.893407   -1.007476
H        3.552668    1.092329    1.539689
H        1.917435    1.701964    1.304852
C        3.463736    3.052572    0.627736
H        4.467984    3.025652    0.186542
H        2.818791    3.635088   -0.040128
H        3.530303    3.589244    1.581328
C        3.290884   -1.130728   -0.349270
C        2.306614   -2.112571    0.017536
H        4.036285   -0.860355    0.394472
H        3.688047   -1.194058   -1.358832
H        2.295901   -2.471143    1.047315
H        2.042403   -2.866492   -0.724192

39
Pd-D-t_078, G=-802.871694 a.u., freq(imag)=i304.55
C       -4.064756    1.607595   -0.712933
C       -2.659167    1.754019   -0.534597
C       -1.721983    0.871107   -0.064306
C       -4.879138    0.607659   -0.257967
C       -1.908998   -0.544395    0.288964
C       -4.468018   -0.525964    0.495836
C       -3.209508   -1.004599    0.739752
H       -4.541814    2.434463   -1.232438
H       -2.279989    2.719288   -0.850917
H       -5.945456    0.708599   -0.438646
H       -5.274956   -1.114323    0.927319
O       -0.410051    1.260341    0.077071
N       -0.858702   -1.337174    0.284696
H       -3.172575   -1.898112    1.352715
C       -1.035902   -2.746292    0.642370
H       -0.135889   -3.300712    0.386364
H       -1.206307   -2.865647    1.721037
H       -1.878729   -3.196337    0.104393
C       -0.076103    2.660472    0.052679
H       -0.740685    3.213222    0.721953
H        0.947934    2.725906    0.416778
H       -0.135941    3.059828   -0.964435
Pd       1.051075   -0.560433   -0.187285
C        2.918184    0.661734   -0.509373
C        3.320612    1.100839    0.893517
H        2.190929    1.316337   -1.009868
H        3.779412    0.644374   -1.175007
H        3.981381    0.348027    1.340421
H        2.447685    1.167975    1.555225
C        4.053413    2.456305    0.865590
H        4.963003    2.401582    0.257479
H        3.423744    3.252169    0.450121
H        4.342910    2.752802    1.878909
C        3.146479   -1.425894   -0.862710
C        2.096874   -2.301792   -0.461771
H        4.025163   -1.356992   -0.229285
H        3.338564   -1.319966   -1.926058
H        2.178614   -2.803608    0.502017
H        1.562927   -2.856225   -1.232718

43
Pd-D-t_079, G=-1108.915922 a.u., freq(imag)=i377.37
C       -4.108802    1.193563   -1.182648
C       -2.767952    1.516543   -0.790894
C       -1.843283    0.774712   -0.109093
C       -4.898771    0.199993   -0.681371
C       -1.996800   -0.616617    0.338415
C       -4.540320   -0.737143    0.340340
C       -3.304509   -1.075015    0.804607
H       -4.562191    1.877664   -1.895690
H       -2.449627    2.504185   -1.115098
H       -5.927780    0.155951   -1.028548
H       -5.374177   -1.270857    0.791799
C       -1.087371   -2.745586    0.937970
H       -1.932585   -3.255668    0.461217
H       -0.184747   -3.315478    0.735050
H       -1.247524   -2.747899    2.024783
H       -3.279608   -1.818514    1.595332
C        0.034696    2.996421   -0.701189
H       -0.036737    2.807651   -1.776359
H       -0.703563    3.751402   -0.411212
H        1.030787    3.401664   -0.492985
C       -0.264282    1.990883    2.000126
H       -0.468708    1.134483    2.648608
H        0.695606    2.423936    2.299646
H       -1.051793    2.740127    2.129545
N       -0.928983   -1.377994    0.432394
P       -0.149504    1.424121    0.241793
Pd       1.012709   -0.650439   -0.169986
C        3.110637    0.252118   -0.741784
C        3.719398    0.619701    0.606934
H        2.465780    1.025120   -1.166289
H        3.889251    0.107530   -1.488840
H        4.272451   -0.236810    1.012917
H        2.937741    0.848465    1.340957
C        4.674907    1.819947    0.478395
H        5.497464    1.600027   -0.211451
H        4.155450    2.710548    0.104911
H        5.111203    2.070100    1.451257
C        2.962908   -1.789075   -1.088611
C        1.846730   -2.514024   -0.576638
H        3.909778   -1.890010   -0.566916
H        3.051574   -1.714696   -2.168625
H        1.971935   -3.038118    0.370581
H        1.167754   -2.984999   -1.286231

33
Pd-D-t_080, G=-1047.290412 a.u., freq(imag)=i334.71
C       -1.927814    1.065049   -0.139968
C       -2.177761   -0.383644    0.132762
C       -3.560516   -0.810997    0.289107
C       -4.576454    0.082123    0.181351
C       -4.323857    1.478803   -0.082216
C       -3.052960    1.947364   -0.238360
H       -3.778296   -1.854377    0.475313
H       -5.603716   -0.251942    0.289893
H       -5.166401    2.159428   -0.157639
H       -2.861390    2.996181   -0.438063
N       -1.151384   -1.195597    0.216933
C       -1.395116   -2.607831    0.531259
H       -2.009780   -2.712071    1.431608
H       -1.906996   -3.101146   -0.304465
H       -0.448502   -3.112291    0.700411
S       -0.376506    1.660060   -0.305206
Pd       0.837389   -0.495732   -0.137311
C        2.889615    0.535404   -0.496976
C        3.130289    1.222863    0.841267
H        2.284317    1.104483   -1.210141
H        3.830181    0.354280   -1.012941
H        3.685028    0.551091    1.508028
H        2.187239    1.452758    1.351162
C        3.933483    2.523214    0.644756
H        4.905561    2.323621    0.180221
H        3.394562    3.235880    0.010719
H        4.114399    3.003776    1.611678
C        2.996822   -1.554783   -0.479316
C        1.841724   -2.303341   -0.106946
H        3.798256   -1.465563    0.247623
H        3.324055   -1.629950   -1.511948
H        1.782637   -2.681111    0.914313
H        1.368009   -2.926482   -0.865005

35
Pd-D-t_081, G=-1086.196187 a.u., freq(imag)=i382.97
C       -4.985502    0.682041    0.121320
C       -4.225036    1.723822   -0.374898
C       -2.827592    1.837672   -0.459862
C       -4.478260   -0.519631    0.645852
C       -1.785453    0.944972   -0.189839
C       -3.186535   -1.003896    0.669955
C       -1.944881   -0.481619    0.155831
H       -6.064209    0.813876    0.146742
H       -4.772046    2.602039   -0.713505
H       -2.479448    2.807016   -0.808744
H       -5.216814   -1.180305    1.097955
H       -3.092398   -1.963961    1.164090
N       -0.880252   -1.273278    0.047294
C       -1.047873   -2.703538    0.285036
H       -1.946471   -3.094291   -0.210668
H       -0.187536   -3.237678   -0.112032
H       -1.121089   -2.938472    1.358397
S       -0.177455    1.572084   -0.331399
Pd       1.050047   -0.494793   -0.216274
C        3.084548    0.656890   -0.405000
C        3.289990    1.297370    0.964449
H        2.466264    1.259358   -1.076652
H        4.038166    0.554322   -0.923196
H        3.820860    0.599371    1.627049
H        2.325141    1.501481    1.439000
C        4.096739    2.603514    0.862859
H        5.084955    2.429404    0.418767
H        3.576053    3.342340    0.242735
H        4.247478    3.046334    1.854392
C        3.265185   -1.400181   -0.405480
C        2.154474   -2.255538   -0.119186
H        4.025695   -1.283667    0.362216
H        3.666512   -1.448804   -1.414069
H        2.067578   -2.676247    0.882219
H        1.801365   -2.903300   -0.921010

39
Pd-D-t_082, G=-1125.856737 a.u., freq(imag)=i337.82
C        4.608032    0.767504   -1.092891
C        3.749450    1.825399   -1.020471
C        2.499578    1.879205   -0.322654
C        4.427075   -0.518489   -0.489010
C        1.714467    0.867266    0.156586
C        3.292608   -1.090453    0.003662
C        1.921933   -0.579116    0.009629
H        5.559637    0.929114   -1.592439
H        4.071027    2.762877   -1.466426
H        2.109422    2.883191   -0.171981
H        5.322256   -1.134760   -0.438528
H        3.408389   -2.086868    0.418810
N        0.887471   -1.386195    0.001849
C        1.125724   -2.827012   -0.130847
H        1.473989   -3.257835    0.817838
H        0.197563   -3.324796   -0.399470
H        1.868382   -3.045532   -0.906655
S        0.179303    1.376473    0.958522
C        0.525922    0.931599    2.710553
H       -0.384691    1.154261    3.271999
H        0.762554   -0.129601    2.801569
H        1.345293    1.549442    3.083139
Pd      -1.110593   -0.599600    0.104045
C       -3.114484    0.560563    0.076226
C       -2.970282    1.478519   -1.130675
H       -2.702397    0.966489    1.005611
H       -4.163298    0.371906    0.296515
H       -3.349567    0.974529   -2.028502
H       -1.917720    1.710365   -1.329732
C       -3.749797    2.789946   -0.917925
H       -4.816674    2.597183   -0.758666
H       -3.373256    3.343708   -0.050446
H       -3.652733    3.436242   -1.796543
C       -3.294527   -1.484987   -0.392428
C       -2.118952   -2.270362   -0.569273
H       -3.840697   -1.175959   -1.278187
H       -3.915590   -1.709133    0.469418
H       -1.772718   -2.472418   -1.582635
H       -1.923514   -3.058490    0.157047

33
Pd-D-t_083, G=-1109.502078 a.u., freq(imag)=i328.22
C       -1.968934    1.004512   -0.221469
C       -2.091026   -0.392584    0.009715
C       -3.374350   -0.772116    0.506869
C       -4.400929    0.146181    0.701779
C       -4.225944    1.504958    0.432609
C       -2.979952    1.931643   -0.034475
H       -3.553815   -1.812939    0.747724
H       -5.355606   -0.210991    1.081123
H       -5.027246    2.220298    0.587274
H       -2.792976    2.979045   -0.250911
N       -1.083752   -1.270564   -0.273750
C       -1.396890   -2.678995   -0.124348
H       -2.326271   -2.936333   -0.654623
H       -0.601385   -3.281550   -0.567237
H       -1.519520   -3.002495    0.925872
Cl      -0.398725    1.615916   -0.826755
Pd       0.877344   -0.585633   -0.220464
C        2.879778    0.518768   -0.291244
C        2.874892    1.461783    0.904944
H        2.418867    0.946556   -1.190753
H        3.898839    0.265990   -0.582554
H        3.324232    0.961768    1.773586
H        1.849987    1.719313    1.192115
C        3.657606    2.753753    0.607782
H        4.700296    2.537301    0.345428
H        3.209753    3.305950   -0.226597
H        3.660445    3.414092    1.482527
C        2.950970   -1.541264    0.276196
C        1.759232   -2.297167    0.494341
H        3.518169   -1.208702    1.140608
H        3.558142   -1.813453   -0.581925
H        1.409297   -2.454602    1.513370
H        1.528860   -3.103567   -0.198792

41
Pd-D-t_084, G=-783.796230 a.u., freq(imag)=i374.96
C       -3.514045   -0.441252    0.332349
C       -2.158213   -0.210694    0.120219
C       -1.643727    1.092427   -0.140057
C       -2.614126    2.140528   -0.170149
C       -3.964322    1.895129    0.045883
C       -4.438418    0.605201    0.300786
H       -3.866863   -1.452007    0.524209
H       -2.290153    3.156044   -0.364772
H       -4.661251    2.730277    0.013974
H       -5.493712    0.414465    0.469010
C        0.133917    2.609944   -0.612675
H        1.217790    2.630225   -0.761078
H       -0.320328    3.033924   -1.526015
H       -0.086477    3.313052    0.210692
C       -1.237830   -2.036191    1.456205
H       -0.502782   -2.843990    1.465058
H       -1.002285   -1.319502    2.244564
H       -2.231979   -2.461190    1.645405
N       -0.312058    1.265953   -0.337802
N       -1.196722   -1.338009    0.143414
C       -1.507162   -2.297972   -0.950567
H       -0.776119   -3.109933   -0.947301
H       -2.511120   -2.723567   -0.822963
H       -1.463283   -1.771026   -1.904938
Pd       0.798191   -0.530432   -0.180823
C        2.852789    0.520936   -0.454877
C        3.078567    1.235653    0.875210
H        2.245542    1.084347   -1.167369
H        3.803658    0.363116   -0.965037
H        3.512389    0.534971    1.602463
H        2.121877    1.560816    1.296204
C        4.020176    2.443833    0.731095
H        5.001366    2.139946    0.344976
H        3.608042    3.190481    0.042261
H        4.177907    2.933933    1.699000
C        2.980718   -1.532454   -0.346791
C        1.845528   -2.319054    0.016682
H        3.762664   -1.394840    0.395772
H        3.357464   -1.653946   -1.358944
H        1.776373   -2.666723    1.047784
H        1.462851   -3.020824   -0.724270

35
Pd-D-t_085, G=-763.228071 a.u., freq(imag)=i349.55
C       -3.804975    2.038851   -0.233547
C       -2.419152    1.962940   -0.341177
C       -1.513084    0.883845   -0.211474
C       -4.729522    1.036893    0.044802
C       -1.877623   -0.527303    0.094057
C       -4.431675   -0.308358    0.282094
C       -3.214724   -0.976557    0.303776
H       -4.218112    3.034172   -0.391768
H       -1.901683    2.891996   -0.568170
H       -5.777387    1.323072    0.081915
H       -5.292098   -0.945388    0.484099
O       -0.266831    1.145996   -0.371200
N       -0.835576   -1.362014    0.160940
C       -1.052626   -2.768124    0.456775
H       -1.686453   -3.254788   -0.300579
H       -0.093626   -3.284827    0.473225
H       -1.531727   -2.913154    1.437374
H       -3.305286   -2.035033    0.518993
Pd       1.025897   -0.527328   -0.172281
C        2.810921    0.872360   -0.481304
C        2.904812    1.634495    0.836904
H        2.081879    1.311634   -1.172199
H        3.765593    0.893406   -1.007471
H        3.552659    1.092332    1.539692
H        1.917429    1.701969    1.304847
C        3.463733    3.052574    0.627735
H        4.467983    3.025652    0.186546
H        2.818792    3.635089   -0.040134
H        3.530297    3.589248    1.581325
C        3.290885   -1.130728   -0.349268
C        2.306614   -2.112572    0.017537
H        4.036284   -0.860355    0.394476
H        3.688049   -1.194057   -1.358829
H        2.295900   -2.471144    1.047315
H        2.042404   -2.866492   -0.724192

37
Pd-D-t_086, G=-764.390181 a.u., freq(imag)=i325.25
C       -2.761466    1.893381    0.024380
C       -1.793664    0.916406   -0.139977
C       -2.052367   -0.472512    0.048709
C       -3.369610   -0.789648    0.471813
C       -4.346023    0.193173    0.639263
C       -4.060670    1.537007    0.415245
H       -2.515717    2.938640   -0.133604
H       -3.630139   -1.825109    0.656433
H       -5.343344   -0.105170    0.954366
H       -4.817058    2.304000    0.549748
C       -1.409585   -2.784732   -0.025548
H       -0.594605   -3.416923   -0.384359
H       -1.601602   -3.049136    1.031312
H       -2.309682   -3.063789   -0.596372
C       -0.259245    2.414071   -1.255994
H        0.759142    2.365690   -1.646201
H       -0.972560    2.465274   -2.086047
H       -0.357525    3.308798   -0.630412
N       -1.074413   -1.391466   -0.225818
O       -0.468646    1.229579   -0.492339
Pd       0.839064   -0.644328   -0.207673
C        2.764831    0.572353   -0.261873
C        2.676588    1.447511    0.984170
H        2.280893    1.006961   -1.146835
H        3.806149    0.427390   -0.550042
H        3.084954    0.901754    1.845557
H        1.631608    1.667372    1.228034
C        3.452299    2.766649    0.816327
H        4.513751    2.581028    0.611735
H        3.053375    3.362161   -0.013672
H        3.386732    3.375380    1.725568
C        2.979506   -1.508314    0.114526
C        1.842868   -2.361242    0.277037
H        3.548397   -1.233507    0.998685
H        3.583535   -1.654461   -0.776252
H        1.544285   -2.656729    1.281786
H        1.641743   -3.101535   -0.495516

41
Pd-D-t_087, G=-1070.447618 a.u., freq(imag)=i335.00
C       -3.624783   -0.060747    0.280124
C       -2.239282    0.029925    0.100035
C       -1.581643    1.283460   -0.141383
C       -2.449145    2.423827   -0.189125
C       -3.818659    2.305980   -0.007514
C       -4.435249    1.068457    0.230865
H       -4.077048   -1.035320    0.461076
H       -2.033676    3.407405   -0.370159
H       -4.428191    3.206658   -0.053011
H       -5.509102    0.993617    0.371054
C        0.305385    2.664734   -0.558715
H        1.389422    2.622509   -0.678628
H       -0.099202    3.121759   -1.478663
H        0.106007    3.370514    0.266543
C       -1.442502   -2.281899    1.740421
H       -0.835162   -3.192074    1.784842
H       -1.155242   -1.626477    2.567128
H       -2.497783   -2.553272    1.854784
N       -0.233721    1.345495   -0.307749
C       -1.766658   -2.612062   -1.107314
H       -1.160946   -3.524076   -1.079671
H       -2.813541   -2.875011   -0.919574
H       -1.687551   -2.166790   -2.102817
P       -1.153045   -1.397297    0.143539
Pd       0.922486   -0.493260   -0.202631
C        2.979748    0.586213   -0.469170
C        3.204745    1.268071    0.876375
H        2.419827    1.185007   -1.191036
H        3.933893    0.363750   -0.947185
H        3.619222    0.542484    1.590936
H        2.251437    1.601561    1.300042
C        4.170253    2.462689    0.774317
H        5.147341    2.150827    0.384495
H        3.776863    3.236359    0.104452
H        4.331660    2.921817    1.757068
C        3.029510   -1.565069   -0.375537
C        1.889650   -2.357899   -0.058895
H        3.784676   -1.422885    0.391713
H        3.423577   -1.639107   -1.384504
H        1.788562   -2.736553    0.957154
H        1.494115   -3.015844   -0.830761

35
Pd-D-t_088, G=-1086.196225 a.u., freq(imag)=i383.30
C       -4.543682   -0.595488    0.041561
C       -4.983749    0.733514    0.165663
C       -4.173312    1.852652    0.132740
C       -3.263288   -1.107606   -0.012010
C       -2.781947    1.933970   -0.039223
C       -1.964326   -0.487582    0.060025
C       -1.778731    0.964027   -0.137392
H       -5.332056   -1.344909   -0.014597
H       -6.055174    0.890647    0.260443
H       -4.675921    2.814854    0.214476
H       -3.232925   -2.184541   -0.130367
H       -2.400194    2.949980   -0.107174
S       -0.179147    1.545280   -0.456371
N       -0.877904   -1.234184    0.250092
C       -1.047087   -2.644855    0.583290
H       -1.292766   -3.253890   -0.300831
H       -0.118591   -3.027690    1.002123
H       -1.839437   -2.792862    1.328912
Pd       1.044441   -0.504357   -0.148633
C        3.086000    0.598398   -0.496961
C        3.340980    1.332778    0.815843
H        2.455128    1.159351   -1.191806
H        4.021588    0.443652   -1.035013
H        3.874624    0.673483    1.514797
H        2.392701    1.591544    1.297469
C        4.170213    2.610497    0.599073
H        5.143795    2.383087    0.146823
H        3.649051    3.312149   -0.062469
H        4.353590    3.122295    1.551119
C        3.235878   -1.455236   -0.359478
C        2.132754   -2.263977    0.061620
H        4.041052   -1.292797    0.352280
H        3.578271   -1.591768   -1.381830
H        2.099508   -2.580860    1.104196
H        1.726916   -2.983058   -0.648653

37
Pd-D-t_089, G=-1087.385109 a.u., freq(imag)=i364.88
C       -1.919636   -0.910959   -0.012861
C       -2.064542    0.502712   -0.176301
C       -3.327959    0.922378   -0.691268
C       -4.334470    0.011674   -0.990556
C       -4.162002   -1.365177   -0.811033
C       -2.936068   -1.814243   -0.320991
H       -3.508050    1.975788   -0.869459
H       -5.275591    0.388052   -1.386454
H       -4.951641   -2.067580   -1.058566
H       -2.755687   -2.877317   -0.179729
N       -1.060119    1.353871    0.180345
C       -1.329327    2.772720    0.052267
H       -2.267004    3.048528    0.559487
H       -0.531145    3.346211    0.526486
H       -1.412715    3.116153   -0.995356
S       -0.368944   -1.524472    0.628358
C       -0.670684   -1.459232    2.444081
H       -1.442006   -2.187680    2.705115
H        0.264895   -1.716644    2.948974
H       -0.983290   -0.452224    2.724476
Pd       0.879175    0.584694    0.191219
C        2.917163   -0.541978    0.106616
C        2.889138   -1.282389   -1.225594
H        2.459351   -1.108513    0.924099
H        3.945096   -0.367459    0.424639
H        3.286161   -0.634407   -2.019062
H        1.859707   -1.521405   -1.513102
C        3.716127   -2.579179   -1.175653
H        4.763805   -2.374629   -0.922644
H        3.319585   -3.273012   -0.425116
H        3.698093   -3.090123   -2.145354
C        3.030287    1.554075   -0.092914
C        1.858359    2.360825   -0.212216
H        3.621199    1.370878   -0.985969
H        3.619220    1.672592    0.812150
H        1.547289    2.698372   -1.199634
H        1.626289    3.045570    0.601343

37
Pd-D-t_090, G=-1149.181663 a.u., freq(imag)=i300.45
C        1.851111    1.032554    0.357362
C        2.054727   -0.271222   -0.123510
C        3.194909   -0.483535   -0.909846
C        4.082161    0.556067   -1.195119
C        3.857299    1.834871   -0.692531
C        2.728846    2.076736    0.091546
H        3.406385   -1.466503   -1.310698
H        4.952991    0.354615   -1.810644
H        4.545299    2.645425   -0.909491
H        2.524079    3.066000    0.486313
N        1.126547   -1.354322    0.223538
C        1.389087   -1.814771    1.628583
H        0.668871   -2.594912    1.884034
H        2.406772   -2.217345    1.704742
H        1.277443   -0.985007    2.325339
C        1.260709   -2.531929   -0.675936
H        0.495059   -3.259273   -0.407652
H        1.124077   -2.225199   -1.714096
H        2.237564   -3.015334   -0.559560
Cl       0.411871    1.410795    1.326547
Pd      -0.974876   -0.555933    0.147183
C       -2.899964    0.660493    0.159754
C       -2.654095    1.686704   -0.935119
H       -2.497997    0.922264    1.146842
H       -3.963468    0.492909    0.316410
H       -3.063563    1.321984   -1.884941
H       -1.582968    1.853150   -1.096789
C       -3.324879    3.026741   -0.570621
H       -4.405920    2.908341   -0.439136
H       -2.912824    3.442804    0.355228
H       -3.160236    3.756352   -1.369941
C       -3.126944   -1.335790   -0.520104
C       -1.962783   -2.130471   -0.728304
H       -3.623337   -0.920322   -1.391612
H       -3.786555   -1.619864    0.294116
H       -1.576408   -2.235893   -1.741592
H       -1.809719   -2.993221   -0.080293

37
Pd-D-t_091, G=-788.824410 a.u., freq(imag)=i292.79
C       -1.737776    1.140154   -0.213927
C       -2.108299   -0.171513    0.074345
C       -3.476704   -0.412587    0.267019
C       -4.408069    0.620061    0.173036
C       -3.991846    1.921391   -0.117729
C       -2.638237    2.188616   -0.315109
H       -3.821573   -1.416491    0.492064
H       -5.460502    0.405495    0.327092
H       -4.714867    2.727053   -0.191878
H       -2.273280    3.184232   -0.543566
N       -1.113863   -1.254676    0.165907
C       -1.391231   -2.285075   -0.883070
H       -0.638618   -3.072482   -0.815036
H       -2.382408   -2.732345   -0.744396
H       -1.342539   -1.819393   -1.868729
C       -1.167053   -1.885157    1.521225
H       -0.411589   -2.670778    1.575954
H       -0.961365   -1.128281    2.279946
H       -2.149893   -2.330398    1.713782
F       -0.405813    1.436444   -0.414827
Pd       0.934191   -0.472383   -0.163297
C        2.769451    0.797532   -0.496027
C        2.810476    1.634140    0.774975
H        2.106264    1.181572   -1.285324
H        3.754272    0.727044   -0.953190
H        3.443167    1.142755    1.523900
H        1.813728    1.737340    1.219724
C        3.373142    3.037467    0.471442
H        4.389462    2.979503    0.066888
H        2.748273    3.571801   -0.252489
H        3.408927    3.632457    1.389543
C        3.162095   -1.255635   -0.268604
C        2.092329   -2.137453    0.084898
H        3.878684   -0.992950    0.504027
H        3.582201   -1.363056   -1.264069
H        2.003682   -2.453287    1.124486
H        1.774887   -2.877088   -0.649821

39
Pd-D-t_092, G=-802.885547 a.u., freq(imag)=i328.45
C        3.658653    2.138775    0.250737
C        2.399573    1.922922    0.741536
C        1.474701    0.829816    0.541827
C        4.443604    1.314827   -0.601633
C        1.853988   -0.466335   -0.040006
C        4.136267    0.055126   -1.045026
C        2.998678   -0.747757   -0.743927
H        4.112401    3.087247    0.528644
H        1.957143    2.713473    1.342469
H        5.396332    1.728989   -0.920319
H        4.873382   -0.429307   -1.679951
O        0.284834    1.010504    0.924191
N        0.848149   -1.510147    0.183701
C        0.971965   -2.007636    1.596550
H        0.865250   -1.175120    2.292320
H        0.178662   -2.733057    1.784823
H        1.948557   -2.487785    1.739867
H        3.072587   -1.750013   -1.151044
C        0.914756   -2.665176   -0.744960
H        0.052977   -3.303781   -0.549491
H        0.870730   -2.313523   -1.777365
H        1.821010   -3.265327   -0.592476
Pd      -1.126548   -0.493068    0.138051
C       -2.863953    0.992056    0.300710
C       -2.573265    1.990366   -0.812523
H       -2.308528    1.182652    1.227438
H       -3.915058    1.013763    0.583627
H       -3.097684    1.693317   -1.729459
H       -1.504171    2.010573   -1.050388
C       -3.027292    3.403447   -0.401492
H       -4.102479    3.431566   -0.191611
H       -2.497663    3.747043    0.493899
H       -2.824067    4.116136   -1.207595
C       -3.425230   -0.879099   -0.343894
C       -2.420615   -1.854249   -0.657897
H       -3.940667   -0.404185   -1.173818
H       -4.059698   -1.092984    0.511312
H       -2.161259   -2.008280   -1.705995
H       -2.383237   -2.755766   -0.044681

37
Pd-D-t_093, G=-764.417293 a.u., freq(imag)=i359.68
C       -3.777855    2.092967   -0.160786
C       -2.412156    2.253401   -0.347052
C       -1.515299    1.158416   -0.231961
C       -2.088653   -0.102619    0.079208
C       -3.464970   -0.254665    0.265277
C       -4.321699    0.838157    0.147642
H       -4.433583    2.955704   -0.256670
H       -1.986009    3.223590   -0.586483
H       -3.878583   -1.232250    0.503393
H       -5.390584    0.714195    0.292953
O       -0.224147    1.317193   -0.405172
N       -1.167927   -1.260789    0.199913
C       -1.230816   -1.849960    1.563849
H       -2.234614   -2.241140    1.777364
H       -0.507972   -2.666079    1.640974
H       -0.987837   -1.077801    2.295408
C       -1.491362   -2.300559   -0.813035
H       -2.502427   -2.699894   -0.656243
H       -1.435128   -1.856167   -1.807866
H       -0.770859   -3.119019   -0.737459
Pd       0.818063   -0.485530   -0.171118
C        2.723797    0.760651   -0.522350
C        2.866395    1.549670    0.775459
H        2.012640    1.222379   -1.216118
H        3.673934    0.711814   -1.054822
H        3.461354    0.979384    1.502805
H        1.880173    1.712860    1.220204
C        3.540274    2.910383    0.529336
H        4.543533    2.789510    0.101380
H        2.949119    3.520362   -0.162942
H        3.640324    3.469569    1.466900
C        3.055119   -1.240234   -0.342454
C        2.006051   -2.149014    0.046837
H        3.824267   -1.018894    0.393815
H        3.446832   -1.364130   -1.348847
H        1.989944   -2.491464    1.082766
H        1.710296   -2.909729   -0.676914

41
Pd-D-t_094, G=-804.080661 a.u., freq(imag)=i307.25
C        2.503947    2.066324    0.014627
C        1.680217    0.979718    0.293048
C        2.020007   -0.316837   -0.142803
C        3.195776   -0.488721   -0.873826
C        4.021878    0.600940   -1.165713
C        3.679543    1.871586   -0.717292
H        2.237722    3.062609    0.346706
H        3.485048   -1.472052   -1.223952
H        4.929878    0.445056   -1.738805
H        4.315748    2.722919   -0.937279
C        1.400146   -1.829302    1.649280
H        0.709898   -2.628273    1.929562
H        2.432941   -2.184998    1.753409
H        1.244505   -0.972840    2.304923
C        0.190850    2.320699    1.663032
H       -0.706518    2.134876    2.253739
H        1.017873    2.585646    2.327957
H        0.006049    3.129298    0.948772
N        1.136938   -1.431190    0.228753
C        1.309077   -2.623067   -0.640537
H        2.299130   -3.074909   -0.507663
H        0.560195   -3.365799   -0.363791
H        1.173574   -2.340625   -1.685847
O        0.481311    1.088854    0.984152
Pd      -0.916491   -0.617685    0.148047
C       -2.791852    0.650799    0.131596
C       -2.542518    1.604665   -1.029704
H       -2.357830    0.962732    1.091554
H       -3.857386    0.542111    0.325020
H       -2.938957    1.171313   -1.956042
H       -1.469705    1.759674   -1.194480
C       -3.223952    2.963820   -0.776821
H       -4.307245    2.849465   -0.660693
H       -2.838222    3.447108    0.128109
H       -3.045630    3.638520   -1.620321
C       -3.099820   -1.364773   -0.403517
C       -1.966571   -2.214754   -0.581365
H       -3.606622   -0.998812   -1.291374
H       -3.750226   -1.571997    0.440847
H       -1.615052   -2.408297   -1.594548
H       -1.830024   -3.038319    0.119528

45
Pd-D-t_095, G=-1110.138899 a.u., freq(imag)=i305.84
C       -1.799300    1.168053   -0.117164
C       -2.252092   -0.128693    0.172174
C       -3.618358   -0.346146    0.419791
C       -4.528864    0.704872    0.381654
C       -4.075349    1.992575    0.088840
C       -2.723795    2.220917   -0.160048
H       -3.974021   -1.347668    0.646127
H       -5.581037    0.523017    0.576944
H       -4.773816    2.823045    0.052409
H       -2.397726    3.229740   -0.390033
N       -0.372664    1.436196   -0.395736
P       -1.053216   -1.503306    0.212961
C       -0.228018    1.882289   -1.811656
H       -0.783115    2.809607   -2.001009
H        0.826274    2.062460   -2.033731
H       -0.603241    1.101334   -2.475943
C        0.133520    2.489080    0.525626
H        1.196611    2.650256    0.341914
H       -0.382343    3.445467    0.379073
H       -0.008561    2.163627    1.558069
C       -1.694253   -2.757875   -0.976603
H       -1.052327   -3.644220   -0.953269
H       -2.716072   -3.060532   -0.726099
H       -1.683027   -2.346289   -1.989610
C       -1.267319   -2.308635    1.857632
H       -2.301409   -2.632255    2.014225
H       -0.612768   -3.183672    1.920760
H       -0.988728   -1.608535    2.649968
Pd       0.995869   -0.512174   -0.215842
C        2.983399    0.659393   -0.389082
C        3.391999    1.029580    1.030184
H        2.348969    1.406552   -0.873923
H        3.846462    0.540752   -1.042141
H        4.000389    0.227081    1.465902
H        2.512747    1.128426    1.678880
C        4.203169    2.339219    1.065559
H        5.112036    2.256971    0.459248
H        3.623039    3.186995    0.682271
H        4.503013    2.575719    2.091971
C        3.087144   -1.528069   -0.634558
C        2.003497   -2.351953   -0.230706
H        3.926221   -1.412583    0.041408
H        3.335011   -1.486408   -1.690453
H        2.014223   -2.769926    0.774388
H        1.517817   -2.970386   -0.982737

39
Pd-D-t_096, G=-1125.846054 a.u., freq(imag)=i355.63
C        4.004661    1.948453    0.044900
C        2.761677    1.850978    0.625939
C        1.712780    0.882233    0.487330
C        4.614603    1.083880   -0.894700
C        1.918329   -0.447277   -0.070854
C        4.129255   -0.128702   -1.318900
C        2.966660   -0.821359   -0.889668
H        4.571956    2.837840    0.308124
H        2.480382    2.688767    1.259037
H        5.567772    1.407048   -1.304384
H        4.738970   -0.672764   -2.035469
N        0.895118   -1.443563    0.269389
C        1.057313   -1.839766    1.713898
H        1.002038   -0.961232    2.354539
H        0.248661   -2.521871    1.980042
H        2.022026   -2.343758    1.852805
H        2.916259   -1.823648   -1.294923
C        0.928489   -2.685013   -0.546250
H        0.094121   -3.311380   -0.234862
H        0.814367   -2.443910   -1.604452
H        1.852241   -3.255939   -0.387386
S        0.183447    1.380179    1.049345
Pd      -1.148805   -0.498557    0.157964
C       -3.119173    0.769488    0.155768
C       -2.918026    1.749727   -0.992344
H       -2.669476    1.080339    1.103418
H       -4.177048    0.642059    0.379104
H       -3.336820    1.331979   -1.916772
H       -1.853224    1.922565   -1.180718
C       -3.606670    3.092675   -0.685356
H       -4.683300    2.962515   -0.527076
H       -3.186466    3.561272    0.211477
H       -3.471669    3.787062   -1.521251
C       -3.394482   -1.188058   -0.434018
C       -2.264132   -2.032608   -0.660150
H       -3.920954   -0.808003   -1.304534
H       -4.038858   -1.450474    0.399921
H       -1.928880   -2.184087   -1.686381
H       -2.145752   -2.896597   -0.005431

37
Pd-D-t_097, G=-1087.396338 a.u., freq(imag)=i395.03
C       -1.853753    1.164206   -0.170798
C       -2.206225   -0.168807    0.109688
C       -3.543648   -0.519250    0.337378
C       -4.553330    0.438045    0.296007
C       -4.217581    1.767381    0.019138
C       -2.894339    2.118899   -0.209919
H       -3.809312   -1.551410    0.548158
H       -5.584674    0.149172    0.475845
H       -4.991216    2.530232   -0.018125
H       -2.632501    3.150665   -0.425409
N       -1.165006   -1.229241    0.151643
C       -1.430160   -2.221975   -0.928104
H       -0.665734   -3.000524   -0.902242
H       -2.416195   -2.687999   -0.802729
H       -1.396625   -1.710811   -1.891572
C       -1.179154   -1.904224    1.479722
H       -0.408721   -2.676518    1.500301
H       -0.972051   -1.163071    2.253453
H       -2.151898   -2.370645    1.681095
S       -0.195985    1.675064   -0.464005
Pd       0.872201   -0.460874   -0.176104
C        2.972514    0.569852   -0.473894
C        3.228822    1.301650    0.839591
H        2.356152    1.139313   -1.174185
H        3.907889    0.393201   -1.005565
H        3.748803    0.636743    1.543876
H        2.280063    1.578503    1.308794
C        4.078461    2.565457    0.621679
H        5.050140    2.322932    0.172946
H        3.568299    3.273016   -0.041701
H        4.266170    3.075769    1.573576
C        3.060464   -1.464583   -0.318090
C        1.925969   -2.245657    0.080363
H        3.854689   -1.327943    0.411470
H        3.424805   -1.627336   -1.329117
H        1.867967   -2.560570    1.122640
H        1.545280   -2.974800   -0.634700

41
Pd-D-t_098, G=-1127.067111 a.u., freq(imag)=i348.93
C        1.912787    1.015113   -0.080025
C        2.173715   -0.356568   -0.216950
C        3.488539   -0.760108   -0.489324
C        4.512389    0.173229   -0.636981
C        4.241216    1.536874   -0.519843
C        2.941908    1.952938   -0.246795
H        3.727781   -1.813495   -0.587073
H        5.520176   -0.169289   -0.850231
H        5.031249    2.270055   -0.647139
H        2.712342    3.011329   -0.167972
N        1.114454   -1.378847   -0.064569
C        1.394368   -2.193473    1.158452
H        0.619399   -2.953029    1.270008
H        2.368961   -2.690824    1.086557
H        1.391343   -1.542709    2.034583
C        1.091793   -2.268670   -1.267046
H        0.311252   -3.018082   -1.138517
H        0.879973   -1.668910   -2.153857
H        2.046589   -2.787534   -1.403467
S        0.269576    1.636223    0.279522
C        0.420322    2.057075    2.065812
H        1.152631    2.858136    2.185343
H       -0.559754    2.415891    2.390804
H        0.710103    1.183266    2.651281
Pd      -0.951653   -0.521074    0.157213
C       -3.012790    0.576714    0.231503
C       -3.156392    1.142273   -1.174979
H       -2.452745    1.212678    0.922617
H       -3.984909    0.445875    0.703293
H       -3.678682    0.419471   -1.814285
H       -2.177233    1.313137   -1.635544
C       -3.947226    2.464039   -1.153645
H       -4.949785    2.322440   -0.734593
H       -3.435338    3.227931   -0.557574
H       -4.059766    2.853488   -2.170691
C       -3.152289   -1.508418    0.340702
C       -2.000342   -2.304196    0.072587
H       -3.904908   -1.432561   -0.437835
H       -3.547322   -1.527393    1.352174
H       -1.892123   -2.719761   -0.928672
H       -1.615576   -2.929253    0.877808

31
Pd-D-t_099, G=-1128.575358 a.u., freq(imag)=i333.12
C       -3.905453    1.940353   -0.316603
C       -4.888307    0.950884   -0.037892
C       -4.680727   -0.375819    0.241260
C       -2.542096    1.831107   -0.377803
C       -3.446810   -1.076321    0.319040
C       -1.649802    0.704425   -0.186825
C       -2.166898   -0.622468    0.138742
H       -4.297363    2.935826   -0.511182
H       -5.919796    1.292485   -0.049037
H       -5.560567   -0.984464    0.429864
H       -1.984183    2.734193   -0.611589
H       -3.539653   -2.132690    0.558111
O       -0.417441    0.921294   -0.313285
Cl      -0.916219   -1.877123    0.340723
Pd       1.193201   -0.594525   -0.131290
C        2.832512    0.975684   -0.499325
C        2.866712    1.738927    0.818452
H        2.021917    1.277250   -1.174745
H        3.748584    1.122963   -1.069448
H        3.643841    1.325178    1.472591
H        1.916029    1.642530    1.353964
C        3.156234    3.229718    0.561356
H        4.121447    3.368779    0.061590
H        2.380461    3.684968   -0.064035
H        3.187533    3.775651    1.509804
C        3.560252   -0.917168   -0.405881
C        2.684242   -1.972343    0.015319
H        4.305368   -0.576562    0.307771
H        3.911949   -0.962524   -1.432684
H        2.725841   -2.297781    1.055785
H        2.447450   -2.758804   -0.702449

31
Pd-D-t_100, G=-768.211587 a.u., freq(imag)=i339.54
C       -4.033797    1.725527   -0.284791
C       -4.936550    0.671770    0.029380
C       -4.636074   -0.635716    0.322474
C       -2.664953    1.723309   -0.377835
C       -3.354835   -1.244340    0.381240
C       -1.705374    0.662045   -0.189470
C       -2.133370   -0.681770    0.162756
H       -4.505228    2.685260   -0.482923
H       -5.988970    0.941773    0.036255
H       -5.469573   -1.297971    0.537977
H       -2.181761    2.662027   -0.636368
H       -3.328125   -2.301720    0.633547
O       -0.478678    0.913131   -0.333864
F       -1.076184   -1.549998    0.299627
Pd       1.093016   -0.639763   -0.108556
C        2.890324    0.760294   -0.500550
C        2.962707    1.571407    0.787660
H        2.109337    1.089158   -1.198808
H        3.817464    0.829662   -1.068830
H        3.704247    1.132974    1.466418
H        2.002677    1.559955    1.315072
C        3.353446    3.027603    0.474198
H        4.330577    3.081892   -0.018803
H        2.615391    3.507926   -0.177418
H        3.412353    3.607758    1.400672
C        3.454864   -1.147756   -0.329231
C        2.475335   -2.100939    0.112773
H        4.221140   -0.860706    0.386331
H        3.821611   -1.274645   -1.344225
H        2.465210   -2.386047    1.166756
H        2.179684   -2.891878   -0.579421

35
Pd-D-t_101, G=-783.473202 a.u., freq(imag)=i334.88
C       -3.845880    2.064261   -0.255748
C       -4.803772    1.051619   -0.003334
C       -4.555280   -0.278852    0.228192
C       -2.478835    1.973941   -0.332049
C       -3.315109   -0.966370    0.275051
C       -1.577239    0.860911   -0.187916
C       -2.030076   -0.506810    0.103248
H       -4.252280    3.060573   -0.413471
H       -5.843589    1.365892    0.007260
H       -5.422307   -0.910244    0.403109
H       -1.935321    2.891805   -0.540204
H       -3.420304   -2.025315    0.480408
O       -0.961485   -1.373223    0.198857
O       -0.343033    1.095523   -0.320420
C       -1.178412   -2.769590    0.498280
H       -1.667238   -2.875843    1.470685
H       -1.772177   -3.238366   -0.291425
H       -0.187633   -3.217030    0.531792
Pd       1.109673   -0.525167   -0.164478
C        2.915738    0.869207   -0.477173
C        3.003757    1.607408    0.853672
H        2.149640    1.261698   -1.157894
H        3.848940    0.946001   -1.034097
H        3.727611    1.110350    1.511276
H        2.040090    1.594589    1.374063
C        3.438634    3.066715    0.625750
H        4.420093    3.120253    0.141115
H        2.719141    3.603825   -0.001928
H        3.508089    3.592975    1.583247
C        3.441824   -1.063380   -0.411114
C        2.455843   -2.036688   -0.025918
H        4.210271   -0.824519    0.319357
H        3.808828   -1.133179   -1.431377
H        2.460651   -2.391124    1.006768
H        2.171538   -2.787293   -0.765850

33
Pd-D-t_102, G=-1010.940097 a.u., freq(imag)=i288.10
C       -3.818335    2.162413   -0.192978
C       -2.468262    2.309943   -0.304092
C       -1.600619    1.161848   -0.187223
C       -2.243233   -0.162301    0.059218
C       -3.673961   -0.247095    0.165585
C       -4.433126    0.877632    0.043222
H       -4.461966    3.032874   -0.284040
H       -2.002135    3.272906   -0.482758
H       -4.143227   -1.209612    0.342767
H       -5.513894    0.819748    0.122366
O       -0.349177    1.277991   -0.290294
C       -1.959749   -3.035046    0.480648
H       -2.621946   -3.279785   -0.357432
H       -1.207723   -3.821764    0.577290
H       -2.551000   -2.995724    1.402204
P       -1.114652   -1.432275    0.186833
Pd       0.977557   -0.540296   -0.136722
C        2.720866    0.906091   -0.503798
C        2.765683    1.648267    0.821063
H        1.988472    1.292141   -1.222721
H        3.686679    0.897123   -1.002541
H        3.462391    1.151688    1.507451
H        1.783067    1.655990    1.306403
C        3.221824    3.104753    0.594957
H        4.217142    3.144779    0.139011
H        2.524468    3.642168   -0.056170
H        3.267301    3.633783    1.552458
C        3.259975   -1.182329   -0.403241
C        2.277015   -2.152229   -0.045399
H        3.989187   -0.891628    0.346188
H        3.623635   -1.191657   -1.425813
H        2.257790   -2.523251    0.978751
H        1.958866   -2.867675   -0.802103

39
Pd-D-t_103, G=-1089.536520 a.u., freq(imag)=i293.07
C       -3.588190    2.515673   -0.294183
C       -2.238441    2.311600   -0.358197
C       -1.443718    1.104187   -0.209700
C       -4.638464    1.581843   -0.057372
C       -2.012606   -0.218719    0.053265
C       -4.524719    0.234515    0.163265
C       -3.337006   -0.552175    0.208284
H       -3.911769    3.542774   -0.446176
H       -1.614302    3.180099   -0.552630
H       -5.643826    1.995167   -0.053375
H       -5.448060   -0.315447    0.325182
O       -0.193289    1.254968   -0.322953
C       -1.267476   -2.852694   -1.021631
H       -1.224542   -2.447087   -2.036197
H       -0.576175   -3.699475   -0.960408
H       -2.280548   -3.215241   -0.818770
H       -3.536525   -1.605316    0.401245
C       -1.029997   -2.343515    1.829957
H       -0.337571   -3.182663    1.952303
H       -0.831755   -1.616885    2.622673
H       -2.053903   -2.718448    1.930316
P       -0.728207   -1.566123    0.184688
Pd       1.249293   -0.415420   -0.187701
C        2.871968    1.169259   -0.503926
C        2.925456    1.873600    0.842574
H        2.109139    1.563646   -1.184754
H        3.823911    1.223623   -1.027272
H        3.645839    1.372589    1.501820
H        1.951943    1.831505    1.344195
C        3.339427    3.348351    0.670246
H        4.327100    3.432564    0.203247
H        2.621863    3.891678    0.045608
H        3.384210    3.846410    1.644669
C        3.538811   -0.899395   -0.446858
C        2.638304   -1.950581   -0.097820
H        4.249051   -0.561313    0.300639
H        3.897237   -0.863828   -1.470616
H        2.663609   -2.339230    0.919362
H        2.386928   -2.685400   -0.860930

29
Pd-D-t_104, G=-1027.886368 a.u., freq(imag)=i298.39
C       -1.803903    0.872577   -0.190673
C       -2.261994   -0.537024    0.135165
C       -3.663444   -0.786717    0.281779
C       -4.553904    0.236195    0.130027
C       -4.126248    1.589296   -0.179925
C       -2.816087    1.904654   -0.334595
H       -3.995643   -1.793409    0.513490
H       -5.616842    0.044991    0.242111
H       -4.887372    2.356314   -0.287911
H       -2.475163    2.907653   -0.567300
O       -0.593858    1.121101   -0.328019
S       -1.123268   -1.743081    0.312857
Pd       0.898298   -0.577793   -0.101526
C        2.613677    0.861454   -0.534520
C        2.626367    1.685897    0.743800
H        1.884922    1.187975   -1.288059
H        3.583769    0.866061   -1.025794
H        3.331512    1.250477    1.462022
H        1.642364    1.692127    1.227892
C        3.041354    3.138741    0.434284
H        4.039706    3.180136   -0.014655
H        2.336777    3.616653   -0.254739
H        3.062020    3.725916    1.358027
C        3.197808   -1.173727   -0.327916
C        2.225907   -2.140727    0.073984
H        3.922130   -0.843066    0.410168
H        3.571779   -1.237931   -1.345047
H        2.203132   -2.459305    1.116118
H        1.921140   -2.899341   -0.646138

31
Pd-D-t_105, G=-1066.817527 a.u., freq(imag)=i348.28
C       -3.863922    1.918390   -0.294180
C       -4.821962    0.937038    0.004118
C       -4.570446   -0.397039    0.285121
C       -2.489669    1.809266   -0.379588
C       -3.348909   -1.082613    0.341256
C       -1.598409    0.701973   -0.202357
C       -2.027413   -0.666511    0.139693
H       -4.257220    2.915007   -0.487479
H       -5.860909    1.256784    0.015397
H       -5.443337   -1.012633    0.494386
H       -1.945934    2.717669   -0.627897
H       -3.439381   -2.138833    0.586795
O       -0.358612    0.953493   -0.358502
S       -0.793061   -1.884670    0.314628
Pd       1.112297   -0.598696   -0.139266
C        2.733678    0.984242   -0.510395
C        2.783096    1.768130    0.795841
H        1.950664    1.339890   -1.189831
H        3.672827    1.074500   -1.056563
H        3.497017    1.301299    1.488453
H        1.805560    1.743967    1.288713
C        3.195052    3.232074    0.560101
H        4.186587    3.298096    0.095245
H        2.481493    3.740971   -0.098232
H        3.230589    3.783879    1.506802
C        3.413736   -0.992150   -0.344893
C        2.543077   -2.057686    0.064794
H        4.135061   -0.620965    0.378261
H        3.790631   -1.030346   -1.363144
H        2.574100   -2.384113    1.103548
H        2.326997   -2.849057   -0.651293

35
Pd-D-t_106, G=-1106.467587 a.u., freq(imag)=i321.01
C        3.758770    2.117648    0.417410
C        4.699941    1.259724   -0.221879
C        4.481596   -0.000010   -0.714880
C        2.424562    1.930995    0.649801
C        3.273592   -0.753932   -0.698183
C        1.536553    0.828204    0.324186
C        2.019767   -0.436386   -0.233231
H        4.161679    3.067733    0.760373
H        5.707536    1.655487   -0.319240
H        5.330028   -0.505016   -1.168524
H        1.890172    2.736796    1.146660
H        3.367314   -1.747797   -1.131576
O        0.312878    1.005770    0.566559
S        0.779773   -1.758295   -0.403314
C        1.102349   -2.723236    1.135352
H        0.977498   -2.098080    2.020254
H        0.372154   -3.535750    1.145628
H        2.110705   -3.139905    1.089546
Pd      -1.213595   -0.510086    0.047398
C       -2.835918    1.049273    0.481449
C       -2.715950    1.996891   -0.703663
H       -2.122529    1.249767    1.289755
H       -3.824127    1.099767    0.934211
H       -3.398460    1.686196   -1.504509
H       -1.703843    1.975074   -1.122283
C       -3.055661    3.437817   -0.276974
H       -4.077240    3.507917    0.113138
H       -2.370476    3.794884    0.499764
H       -2.976143    4.114606   -1.134132
C       -3.565133   -0.853763   -0.001126
C       -2.664937   -1.872318   -0.451009
H       -4.194272   -0.371982   -0.743467
H       -4.040571   -1.008906    0.962629
H       -2.587767   -2.064193   -1.520985
H       -2.532887   -2.751518    0.179469

29
Pd-D-t_107, G=-1090.116279 a.u., freq(imag)=i351.74
C       -2.164543    0.790486   -0.118317
C       -2.135747   -0.592762    0.175793
C       -3.412221   -1.169271    0.419903
C       -4.580325   -0.421822    0.369332
C       -4.552318    0.947516    0.072481
C       -3.323984    1.557020   -0.173899
H       -3.432375   -2.230633    0.649795
H       -5.531211   -0.912152    0.563811
H       -5.466873    1.530869    0.032683
H       -3.260558    2.615535   -0.407482
O       -1.060526   -1.343546    0.238165
Cl      -0.600736    1.608219   -0.438284
Pd       0.804255   -0.572908   -0.144714
C        2.839682    0.399769   -0.460830
C        3.099840    1.165451    0.832171
H        2.243057    0.958620   -1.194277
H        3.775749    0.182541   -0.975042
H        3.655571    0.529160    1.533779
H        2.157496    1.421131    1.329056
C        3.902573    2.452431    0.571103
H        4.871537    2.230867    0.107657
H        3.359021    3.131260   -0.096301
H        4.092042    2.986370    1.509032
C        2.883551   -1.677984   -0.260834
C        1.698969   -2.380598    0.129455
H        3.661723   -1.540160    0.484971
H        3.255909   -1.858490   -1.265311
H        1.561604   -2.650728    1.175441
H        1.225433   -3.053196   -0.583603

29
Pd-D-t_108, G=-729.751548 a.u., freq(imag)=i336.26
C       -1.968934    0.796642   -0.187745
C       -2.098983   -0.559993    0.169370
C       -3.430083   -0.979822    0.406823
C       -4.503421   -0.099890    0.288914
C       -4.311420    1.239002   -0.070131
C       -3.011726    1.693195   -0.313104
H       -3.581934   -2.018558    0.685637
H       -5.509136   -0.466080    0.480480
H       -5.152113    1.919515   -0.160921
H       -2.802599    2.720910   -0.595116
O       -1.081030   -1.394499    0.283195
F       -0.668559    1.260443   -0.432525
Pd       0.754381   -0.589139   -0.127467
C        2.631398    0.599440   -0.507163
C        2.774005    1.456342    0.746706
H        1.960227    1.034829   -1.263149
H        3.591349    0.491039   -1.012054
H        3.400891    0.935464    1.482447
H        1.799401    1.611806    1.223378
C        3.401090    2.823848    0.421779
H        4.397031    2.710091   -0.023029
H        2.779978    3.387290   -0.284011
H        3.505111    3.426106    1.331177
C        2.921859   -1.439933   -0.221544
C        1.828724   -2.274745    0.194589
H        3.675871   -1.188343    0.519861
H        3.320670   -1.614140   -1.217092
H        1.732398   -2.534471    1.248003
H        1.451551   -3.027554   -0.495906

33
Pd-D-t_109, G=-744.996602 a.u., freq(imag)=i368.25
C       -2.564127    2.071625   -0.325523
C       -1.631104    1.017392   -0.212564
C       -2.176313   -0.261606    0.087229
C       -3.534818   -0.483065    0.267252
C       -4.427001    0.590856    0.148660
C       -3.930661    1.860774   -0.147836
H       -2.172787    3.058688   -0.555164
H       -3.914718   -1.473380    0.495912
H       -5.490904    0.424305    0.287227
H       -4.615170    2.700493   -0.242455
O       -0.337430    1.206463   -0.370355
O       -1.208892   -1.290452    0.184377
C       -1.637181   -2.602799    0.535259
H       -0.740400   -3.220393    0.574036
H       -2.128393   -2.596458    1.515124
H       -2.325995   -2.995802   -0.221321
Pd       0.791641   -0.550115   -0.163375
C        2.679123    0.726398   -0.490843
C        2.814079    1.494008    0.821884
H        1.932220    1.170207   -1.159934
H        3.613848    0.746245   -1.052444
H        3.456809    0.940582    1.520476
H        1.833486    1.596694    1.295960
C        3.408425    2.892253    0.584407
H        4.404439    2.832888    0.127621
H        2.766486    3.483163   -0.078364
H        3.504833    3.437127    1.530402
C        3.073482   -1.216222   -0.364466
C        2.046148   -2.151917    0.031374
H        3.856545   -1.008046    0.361492
H        3.453120   -1.334603   -1.376452
H        2.044131   -2.497165    1.066927
H        1.757224   -2.913503   -0.694962

37
Pd-D-t_110, G=-1051.070016 a.u., freq(imag)=i328.76
C       -3.548183    2.529768   -0.198627
C       -2.170907    2.529827   -0.345961
C       -1.418209    1.327289   -0.226454
C       -2.153198    0.133325    0.048312
C       -3.550877    0.157213    0.194073
C       -4.258553    1.346132    0.073154
H       -4.091072    3.467755   -0.296185
H       -1.627179    3.446377   -0.556377
H       -4.087833   -0.767176    0.403641
H       -5.338477    1.361831    0.185927
O       -0.115525    1.346256   -0.366153
C       -1.503078   -2.139412    1.814322
H       -2.572580   -2.353376    1.919077
H       -0.941977   -3.074485    1.914652
H       -1.198395   -1.460018    2.614990
C       -1.796718   -2.593942   -1.017333
H       -2.858414   -2.794236   -0.835008
H       -1.679144   -2.205850   -2.032723
H       -1.238088   -3.532104   -0.932646
P       -1.135533   -1.353130    0.182381
Pd       0.959146   -0.481033   -0.185976
C        2.803683    0.873359   -0.523016
C        2.927013    1.616906    0.800110
H        2.093957    1.347931   -1.208251
H        3.762476    0.810075   -1.036951
H        3.526707    1.030876    1.511267
H        1.935520    1.750310    1.244048
C        3.582374    2.996860    0.610680
H        4.589051    2.906827    0.183461
H        2.985647    3.623816   -0.061329
H        3.669791    3.520982    1.569875
C        3.173504   -1.226253   -0.377088
C        2.153428   -2.172303   -0.026307
H        3.914412   -0.971550    0.375403
H        3.567101   -1.277624   -1.387981
H        2.127668   -2.546732    0.996534
H        1.855624   -2.901843   -0.778211

31
Pd-D-t_111, G=-1066.806404 a.u., freq(imag)=i398.07
C       -4.352291    1.478197   -0.078654
C       -5.050491    0.315625    0.219344
C       -4.493761   -0.952699    0.428464
C       -2.976435    1.676741   -0.240066
C       -3.169127   -1.349526    0.390766
C       -1.877728    0.805797   -0.161473
C       -1.958711   -0.634993    0.134356
H       -4.955468    2.375090   -0.207600
H       -6.131756    0.394993    0.298942
H       -5.202762   -1.747443    0.654030
H       -2.695602    2.701558   -0.472141
H       -2.974245   -2.400972    0.587890
O       -0.893690   -1.346156    0.178027
S       -0.307795    1.487368   -0.434005
Pd       0.999397   -0.559309   -0.157217
C        3.093833    0.420593   -0.439036
C        3.331768    1.177356    0.865162
H        2.485234    0.979256   -1.158002
H        4.037319    0.250522   -0.958636
H        3.859554    0.530952    1.579982
H        2.377924    1.441916    1.332612
C        4.158813    2.453380    0.633497
H        5.137496    2.221350    0.195031
H        3.641954    3.141849   -0.045089
H        4.330911    2.982021    1.578161
C        3.167609   -1.594825   -0.264678
C        1.999784   -2.337645    0.112702
H        3.948745   -1.477371    0.482744
H        3.550611   -1.778491   -1.265323
H        1.879513   -2.630241    1.155496
H        1.572950   -3.033437   -0.608573

33
Pd-D-t_112, G=-1068.003551 a.u., freq(imag)=i353.72
C        2.195275   -0.137726   -0.257883
C        1.577343    1.040385    0.252442
C        2.442417    2.151965    0.458682
C        3.793639    2.084338    0.156751
C        4.370243    0.914881   -0.367107
C        3.557825   -0.193481   -0.578001
H        1.999575    3.060828    0.856098
H        4.417368    2.959902    0.324017
H        5.427381    0.877275   -0.611479
H        3.973125   -1.109531   -0.992879
O        0.300389    1.127238    0.518308
S        1.158858   -1.581477   -0.512991
C        1.537398   -2.591811    0.981966
H        0.882920   -3.467396    0.965086
H        2.580959   -2.911704    0.931026
H        1.364687   -2.007476    1.886712
Pd      -0.903968   -0.548429    0.035058
C       -2.678916    0.831706    0.555589
C       -2.707223    1.799663   -0.621403
H       -1.945363    1.116749    1.317112
H       -3.645909    0.790449    1.056512
H       -3.343335    1.402848   -1.424883
H       -1.699738    1.916202   -1.031658
C       -3.238257    3.178615   -0.192119
H       -4.257101    3.109311    0.209398
H       -2.599424    3.620399    0.580775
H       -3.259021    3.867683   -1.044393
C       -3.199624   -1.109838    0.077063
C       -2.233390   -2.054325   -0.416524
H       -3.912714   -0.702174   -0.634758
H       -3.629512   -1.323152    1.051910
H       -2.201047   -2.247663   -1.488547
H       -2.015537   -2.925334    0.201960

33
Pd-D-t_113, G=-1129.765438 a.u., freq(imag)=i319.13
C       -4.322646    0.181789    0.984573
C       -3.344673   -0.771857    0.691417
C       -2.178215   -0.388714    0.028346
C       -2.007729    0.956631   -0.320865
C       -2.974771    1.910578   -0.027415
C       -4.143006    1.517073    0.628393
H       -5.226037   -0.129786    1.498854
H       -3.495825   -1.804260    0.984360
H       -2.815553    2.944284   -0.315040
H       -4.903465    2.256077    0.857532
O       -1.167003   -1.283143   -0.302534
C       -1.514561   -2.683191   -0.400204
H       -0.697300   -3.157671   -0.941384
H       -1.617169   -3.125626    0.594786
H       -2.443480   -2.788017   -0.965599
Cl      -0.536071    1.461190   -1.167317
Pd       0.956905   -0.570778   -0.193717
C        2.960377    0.520842   -0.173397
C        2.784420    1.531414    0.951184
H        2.526364    0.813237   -1.140320
H        4.012817    0.342168   -0.386595
H        3.219565    1.136552    1.876963
H        1.725652    1.724546    1.156727
C        3.479981    2.856966    0.582626
H        4.551706    2.710586    0.409389
H        3.046018    3.301355   -0.319717
H        3.365888    3.576384    1.399569
C        3.114607   -1.440521    0.430272
C        1.906719   -2.182500    0.617892
H        3.639169   -1.102236    1.319232
H        3.757706   -1.754324   -0.386727
H        1.511386   -2.292985    1.628483
H        1.711114   -3.020625   -0.051802

33
Pd-D-t_114, G=-769.404618 a.u., freq(imag)=i309.15
C       -4.547265    0.314417   -0.098442
C       -3.566616   -0.654774    0.139372
C       -2.222105   -0.284005    0.160675
C       -1.902379    1.056689   -0.064576
C       -2.855923    2.026292   -0.303221
C       -4.201163    1.646340   -0.318113
H       -5.589635    0.013370   -0.111781
H       -3.861114   -1.684138    0.303359
H       -2.543496    3.051724   -0.469874
H       -4.967588    2.391338   -0.502608
O       -1.168614   -1.162020    0.396641
F       -0.571036    1.421015   -0.051626
C       -1.498875   -2.507518    0.804492
H       -0.553843   -2.986982    1.052117
H       -2.142377   -2.477057    1.687501
H       -1.989449   -3.042315   -0.013713
Pd       0.883586   -0.484067   -0.144360
C        2.761055    0.714563   -0.550002
C        3.041664    1.353685    0.803743
H        1.992163    1.220700   -1.154962
H        3.649008    0.710675   -1.180196
H        3.785618    0.760035    1.348110
H        2.141529    1.383617    1.429096
C        3.571245    2.788341    0.610216
H        4.498237    2.795590    0.026562
H        2.839091    3.421074    0.096907
H        3.782550    3.240894    1.584049
C        3.071159   -1.301881   -0.655683
C        2.010027   -2.170742   -0.237378
H        3.916582   -1.189654    0.017470
H        3.331224   -1.325597   -1.710041
H        2.047898   -2.587416    0.770421
H        1.541917   -2.810180   -0.986854

41
Pd-D-t_115, G=-1090.713092 a.u., freq(imag)=i383.44
C       -3.577171   -1.202807    0.141170
C       -2.294717   -0.650912    0.161610
C       -2.099580    0.728330   -0.039857
C       -3.227321    1.536218   -0.245961
C       -4.512737    0.998248   -0.261672
C       -4.679526   -0.372125   -0.071261
H       -3.736018   -2.264541    0.280532
H       -3.099123    2.604138   -0.398615
H       -5.371769    1.640722   -0.425121
H       -5.672838   -0.810082   -0.088102
C       -0.334784    2.506724    1.455244
H        0.632578    3.018615    1.491212
H       -1.131125    3.257773    1.431421
H       -0.442234    1.904353    2.361750
C       -1.370580   -2.788198    0.854200
H       -0.391850   -3.164299    1.142577
H       -2.033693   -2.782795    1.723301
H       -1.789248   -3.409911    0.057317
C       -0.345595    2.598646   -1.442181
H       -1.086769    3.397392   -1.339600
H        0.647777    3.058137   -1.486177
H       -0.522553    2.065201   -2.380363
O       -1.162795   -1.438811    0.388583
P       -0.399158    1.409234   -0.030837
Pd       0.911495   -0.653930   -0.145013
C        3.054653    0.242342   -0.586139
C        3.503498    0.743225    0.781583
H        2.395323    0.926576   -1.125712
H        3.905493    0.105836   -1.252450
H        4.080370   -0.036193    1.294572
H        2.641454    0.958706    1.422754
C        4.373146    2.005894    0.641221
H        5.269839    1.807424    0.043479
H        3.823355    2.823244    0.160085
H        4.698156    2.355194    1.626677
C        3.017215   -1.770256   -0.773803
C        1.867716   -2.480308   -0.308248
H        3.913042   -1.822418   -0.161317
H        3.207239   -1.803121   -1.843095
H        1.905101   -2.915593    0.691460
H        1.273146   -3.031715   -1.037524

35
Pd-D-t_116, G=-1106.436186 a.u., freq(imag)=i358.84
C       -4.253885    1.824362   -0.164470
C       -5.058595    0.668027   -0.233306
C       -4.623161   -0.635582   -0.152040
C       -2.881939    1.932131   -0.066944
C       -3.311713   -1.121567    0.047069
C       -1.837574    0.959077    0.010591
C       -2.101294   -0.460075    0.164913
H       -4.784615    2.771631   -0.220033
H       -6.126217    0.825182   -0.358885
H       -5.382982   -1.408441   -0.231403
H       -2.501768    2.950176   -0.066589
H       -3.262102   -2.202395    0.108171
O       -0.973527   -1.203562    0.437969
C       -1.103321   -2.552154    0.950133
H       -1.842141   -2.575103    1.754858
H       -1.375875   -3.244329    0.148525
H       -0.122110   -2.807663    1.343429
S       -0.247904    1.581493   -0.047702
Pd       1.117122   -0.474139   -0.142381
C        3.152766    0.597015   -0.599866
C        3.530807    1.188167    0.753053
H        2.423985    1.183054   -1.168635
H        4.020579    0.530474   -1.255120
H        4.192708    0.497690    1.290551
H        2.646412    1.328868    1.383446
C        4.247566    2.538206    0.565667
H        5.162741    2.425711   -0.026716
H        3.603564    3.266963    0.061197
H        4.526460    2.954695    1.538993
C        3.295357   -1.404953   -0.727203
C        2.202803   -2.211708   -0.270144
H        4.179301   -1.370125   -0.096117
H        3.511390   -1.448704   -1.791127
H        2.266551   -2.637143    0.733176
H        1.684296   -2.831215   -1.003462

33
Pd-D-t_117, G=-1067.979456 a.u., freq(imag)=i402.83
C       -4.653760    0.170738    0.146014
C       -3.605521   -0.748235    0.245931
C       -2.286651   -0.312720    0.117838
C       -1.968213    1.040911   -0.114066
C       -3.048408    1.937125   -0.208836
C       -4.370079    1.516299   -0.080932
H       -5.678627   -0.174936    0.244083
H       -3.836205   -1.792803    0.417723
H       -2.824210    2.984802   -0.386607
H       -5.175888    2.241011   -0.160977
O       -1.207001   -1.211504    0.215115
C       -1.499314   -2.564189    0.574890
H       -0.542191   -3.071306    0.672561
H       -2.035307   -2.596090    1.529438
H       -2.097034   -3.049657   -0.204512
S       -0.311621    1.633597   -0.270343
Pd       0.840455   -0.493328   -0.162902
C        2.934245    0.511056   -0.499460
C        3.252705    1.170565    0.839445
H        2.263768    1.104342   -1.128284
H        3.837682    0.396510   -1.099521
H        3.822606    0.476952    1.473273
H        2.328344    1.402270    1.376823
C        4.067152    2.460439    0.642979
H        5.015817    2.261318    0.128598
H        3.508539    3.192863    0.049445
H        4.299517    2.921457    1.609704
C        3.032301   -1.484783   -0.478443
C        1.902312   -2.270551   -0.065674
H        3.868879   -1.420796    0.213495
H        3.340219   -1.606273   -1.513943
H        1.883687   -2.639306    0.961154
H        1.460800   -2.942699   -0.802542

37
Pd-D-t_118, G=-1107.652770 a.u., freq(imag)=i350.57
C       -4.263629   -0.076558   -1.229435
C       -3.317658    0.878545   -0.843087
C       -2.152388    0.467444   -0.198008
C       -1.930798   -0.897616    0.061274
C       -2.883229   -1.838317   -0.339615
C       -4.053319   -1.431143   -0.982520
H       -5.166739    0.253018   -1.733717
H       -3.499653    1.924451   -1.058204
H       -2.699193   -2.890526   -0.145465
H       -4.788094   -2.167794   -1.290000
O       -1.167792    1.361031    0.218110
C       -1.483463    2.768782    0.209709
H       -0.671313    3.260712    0.742155
H       -1.545321    3.146049   -0.815345
H       -2.425944    2.937022    0.737030
S       -0.425213   -1.456169    0.862244
C       -0.819404   -1.186201    2.640374
H        0.067396   -1.477384    3.209048
H       -1.056384   -0.138238    2.829465
H       -1.658095   -1.826866    2.919865
Pd       0.954304    0.576666    0.176569
C        3.000372   -0.516262    0.031280
C        2.849392   -1.353274   -1.232255
H        2.554757   -0.958685    0.928962
H        4.049003   -0.373597    0.287579
H        3.268841   -0.812958   -2.089711
H        1.794563   -1.536625   -1.464352
C        3.578255   -2.700703   -1.071745
H        4.646919   -2.555839   -0.877761
H        3.159066   -3.287609   -0.246999
H        3.480148   -3.292089   -1.987721
C        3.160770    1.489898   -0.288385
C        1.961749    2.259905   -0.412346
H        3.715716    1.279822   -1.198278
H        3.781728    1.696444    0.578634
H        1.601587    2.506784   -1.412027
H        1.758883    3.010726    0.352450

37
Pd-D-t_119, G=-1435.836591 a.u., freq(imag)=i265.82
C       -4.631068    0.641737    0.188563
C       -3.649023   -0.343732    0.256045
C       -2.287692   -0.036236    0.078294
C       -1.968419    1.304289   -0.167999
C       -2.930160    2.308299   -0.240874
C       -4.270557    1.967292   -0.060313
H       -5.673770    0.375640    0.329435
H       -3.945837   -1.370632    0.450030
H       -2.637626    3.334469   -0.434594
H       -5.029070    2.741870   -0.115121
P       -1.009867   -1.355516    0.169119
C       -1.564932   -2.621240   -1.051113
H       -0.899963   -3.489096   -0.998362
H       -2.588614   -2.952517   -0.850843
H       -1.515138   -2.204987   -2.061076
C       -1.285242   -2.157724    1.806157
H       -0.613022   -3.016078    1.903625
H       -1.060509   -1.447374    2.606546
H       -2.316957   -2.505969    1.916377
Cl      -0.277357    1.816119   -0.405293
Pd       1.132472   -0.437497   -0.191588
C        3.045715    0.770427   -0.474596
C        3.212053    1.469151    0.864122
H        2.437874    1.307677   -1.213480
H        4.002771    0.574317   -0.951324
H        3.804272    0.840506    1.540404
H        2.245965    1.634039    1.356139
C        3.922978    2.826840    0.681370
H        4.913159    2.698660    0.231016
H        3.343012    3.500229    0.040804
H        4.053408    3.314819    1.652783
C        3.250056   -1.446684   -0.384432
C        2.134969   -2.262973   -0.055637
H        3.987164   -1.241634    0.384453
H        3.628597   -1.484536   -1.400553
H        2.033879   -2.624897    0.966121
H        1.727685   -2.917595   -0.823648

39
Pd-D-t_120, G=-1412.501636 a.u., freq(imag)=i332.34
C       -4.031246    2.309234   -0.180615
C       -2.662604    2.257564   -0.282119
C       -1.733241    1.160844   -0.178167
C       -4.961635    1.265083    0.064575
C       -2.128357   -0.208956    0.071475
C       -4.680497   -0.064091    0.257205
C       -3.407498   -0.696720    0.255118
H       -4.465796    3.297951   -0.306662
H       -2.179571    3.211680   -0.476206
H       -6.007764    1.558038    0.102128
H       -5.525212   -0.724950    0.433253
C       -1.237733   -2.763697   -1.060191
H       -1.228734   -2.339116   -2.067956
H       -0.499895   -3.571400   -1.021893
H       -2.226314   -3.185862   -0.853433
H       -3.475559   -1.767977    0.433613
C       -0.984385   -2.281788    1.800499
H       -0.242488   -3.080326    1.901022
H       -0.813577   -1.553584    2.598268
H       -1.982605   -2.716527    1.914435
S       -0.095831    1.617965   -0.375990
P       -0.744884   -1.470809    0.160387
Pd       1.264784   -0.409742   -0.195298
C        3.195370    0.915147   -0.478366
C        3.358218    1.600621    0.871316
H        2.553361    1.449828   -1.184310
H        4.153448    0.802491   -0.981076
H        3.934068    0.957484    1.549541
H        2.386513    1.764204    1.350634
C        4.085406    2.950396    0.719922
H        5.081010    2.818685    0.281163
H        3.521742    3.637332    0.078909
H        4.209125    3.428018    1.697817
C        3.503721   -1.213799   -0.418723
C        2.460441   -2.127697   -0.081993
H        4.251418   -0.996404    0.336893
H        3.877748   -1.241493   -1.437184
H        2.423175   -2.514890    0.935285
H        2.126635   -2.823227   -0.850138

37
Pd-D-t_121, G=-1374.053926 a.u., freq(imag)=i366.03
C       -4.598961    0.830591    0.193311
C       -3.678536   -0.210120    0.262116
C       -2.306504    0.029284    0.082721
C       -1.829545    1.336719   -0.171073
C       -2.779926    2.378870   -0.237682
C       -4.134892    2.128665   -0.058911
H       -5.658787    0.638306    0.332428
H       -4.031548   -1.221177    0.457017
H       -2.433568    3.389600   -0.432517
H       -4.841197    2.953478   -0.116314
P       -1.073317   -1.308761    0.164542
C       -1.641691   -2.583594   -1.046578
H       -0.987164   -3.459569   -0.994390
H       -2.672508   -2.895611   -0.846829
H       -1.586200   -2.165496   -2.055458
C       -1.344029   -2.139587    1.792925
H       -0.684740   -3.009495    1.876430
H       -1.099669   -1.438186    2.595438
H       -2.383184   -2.465798    1.909678
S       -0.116808    1.710404   -0.400927
Pd       1.007618   -0.434226   -0.195130
C        3.071956    0.702934   -0.497678
C        3.322986    1.387534    0.840593
H        2.456958    1.296591   -1.179288
H        4.008276    0.518607   -1.024021
H        3.835156    0.696109    1.525235
H        2.372642    1.652295    1.314866
C        4.180806    2.655068    0.678420
H        5.154354    2.423982    0.227862
H        3.679668    3.389440    0.037642
H        4.364028    3.128445    1.650438
C        3.168980   -1.412956   -0.389452
C        2.060932   -2.248498   -0.033587
H        3.944698   -1.258877    0.355043
H        3.542452   -1.505211   -1.405135
H        2.002730   -2.616855    0.989885
H        1.686419   -2.940705   -0.786060

41
Pd-D-t_122, G=-1413.721527 a.u., freq(imag)=i324.14
C       -4.652721    0.580624   -0.062583
C       -3.693454   -0.406024    0.158932
C       -2.323454   -0.120052    0.042982
C       -1.937602    1.187819   -0.300977
C       -2.900554    2.174310   -0.544312
C       -4.255565    1.871473   -0.417553
H       -5.707055    0.340012    0.032527
H       -4.019467   -1.407797    0.424755
H       -2.591633    3.172352   -0.840499
H       -4.998605    2.640174   -0.606306
P       -1.054969   -1.422527    0.309775
C       -1.621887   -2.849089   -0.710417
H       -0.952662   -3.699210   -0.545748
H       -2.640083   -3.153546   -0.449117
H       -1.590526   -2.579533   -1.769741
C       -1.304428   -1.995309    2.045391
H       -0.634547   -2.836843    2.248090
H       -1.064772   -1.186628    2.741178
H       -2.337356   -2.316692    2.214138
S       -0.199950    1.652245   -0.477936
C        0.041984    2.666851    1.037757
H       -0.112730    2.070707    1.938578
H        1.065984    3.045005    1.006330
H       -0.651578    3.509807    1.014412
Pd       1.038742   -0.526857   -0.216289
C        3.074390    0.546076   -0.659446
C        3.520365    1.115295    0.679194
H        2.442713    1.217222   -1.248050
H        3.922177    0.306765   -1.297540
H        4.164004    0.392773    1.196444
H        2.664554    1.284999    1.344196
C        4.295285    2.434369    0.494572
H        5.182131    2.287223   -0.131460
H        3.676007    3.203159    0.017272
H        4.628340    2.821725    1.463403
C        3.100333   -1.641618   -0.637074
C        1.993888   -2.392915   -0.152083
H        3.954510   -1.505888    0.016906
H        3.334040   -1.711727   -1.694461
H        2.014881   -2.742694    0.878858
H        1.473786   -3.044824   -0.850815

31
Pd-D-t_123, G=-1451.538439 a.u., freq(imag)=i355.38
C       -4.305634    1.761175   -0.185240
C       -5.164825    0.664677    0.071563
C       -4.793473   -0.638740    0.298669
C       -2.933531    1.805280   -0.275480
C       -3.485044   -1.179333    0.328273
C       -1.913296    0.796091   -0.148678
C       -2.261457   -0.573116    0.139328
H       -4.803085    2.716007   -0.335905
H       -6.228980    0.884065    0.090804
H       -5.588105   -1.356639    0.481117
H       -2.520428    2.787855   -0.485947
H       -3.445915   -2.245766    0.533097
S       -0.321094    1.366673   -0.361635
Cl      -0.925351   -1.747488    0.295681
Pd       1.224136   -0.567245   -0.142539
C        3.166881    0.708503   -0.468867
C        3.306342    1.455077    0.851476
H        2.462070    1.153498   -1.178493
H        4.114168    0.674991   -1.004839
H        3.962566    0.895453    1.529397
H        2.339988    1.548715    1.358049
C        3.898471    2.856841    0.612262
H        4.887375    2.797996    0.143731
H        3.251594    3.460360   -0.033975
H        4.008795    3.385662    1.564543
C        3.542012   -1.289114   -0.365877
C        2.494664   -2.180700    0.027364
H        4.316763   -1.082479    0.367074
H        3.903590   -1.390448   -1.385178
H        2.451858   -2.507080    1.067105
H        2.139277   -2.908225   -0.702970

35
Pd-D-t_124, G=-1429.431005 a.u., freq(imag)=i351.26
C        4.135641    1.925659    0.218760
C        4.900873    1.030065   -0.574464
C        4.504924   -0.191721   -1.058148
C        2.822178    1.845633    0.613494
C        3.258393   -0.844508   -0.861580
C        1.802260    0.859565    0.358133
C        2.101136   -0.426958   -0.234094
H        4.659467    2.821589    0.542999
H        5.914444    1.346819   -0.806377
H        5.231457   -0.752293   -1.640059
H        2.462446    2.688892    1.197224
H        3.211992   -1.843745   -1.288694
S        0.230341    1.317747    0.829850
S        0.804400   -1.710792   -0.228640
C        1.114440   -2.455719    1.429819
H        1.009353   -1.705434    2.214566
H        0.363970   -3.238508    1.560021
H        2.112318   -2.899031    1.437792
Pd      -1.238422   -0.521732    0.060506
C       -3.156448    0.802984    0.328736
C       -3.069952    1.788667   -0.828677
H       -2.594319    1.096836    1.220495
H       -4.183598    0.684165    0.667956
H       -3.596879    1.384790   -1.702461
H       -2.030745    1.946197   -1.136862
C       -3.697516    3.140492   -0.439335
H       -4.751616    3.025780   -0.162334
H       -3.172303    3.595848    0.407592
H       -3.645346    3.838528   -1.281500
C       -3.540484   -1.168889   -0.251502
C       -2.474347   -2.043065   -0.626529
H       -4.154578   -0.756416   -1.046093
H       -4.082860   -1.420059    0.654992
H       -2.259745   -2.180974   -1.685638
H       -2.288502   -2.917825   -0.003925

29
Pd-D-t_125, G=-1413.107445 a.u., freq(imag)=i333.88
C       -3.232899    1.752446   -0.242435
C       -2.176298    0.850132   -0.135064
C       -2.335649   -0.509041    0.168894
C       -3.672430   -0.928073    0.366703
C       -4.744014   -0.049982    0.266082
C       -4.533464    1.299075   -0.039741
H       -3.034016    2.792175   -0.481827
H       -3.846346   -1.973617    0.603608
H       -5.752981   -0.420367    0.426498
H       -5.366905    1.990084   -0.120800
S       -1.053440   -1.713746    0.332527
Cl      -0.539631    1.516386   -0.408008
Pd       0.960308   -0.570910   -0.149418
C        2.867452    0.661987   -0.487438
C        3.079788    1.400282    0.827911
H        2.216949    1.191243   -1.194619
H        3.811284    0.520923   -1.013139
H        3.680766    0.781123    1.507377
H        2.124533    1.573012    1.336156
C        3.792130    2.748326    0.612205
H        4.772304    2.609382    0.140352
H        3.201887    3.411397   -0.031032
H        3.947959    3.261020    1.568294
C        3.111927   -1.468066   -0.342372
C        2.034964   -2.318986    0.054705
H        3.881819   -1.243714    0.389906
H        3.471124   -1.559851   -1.363020
H        1.968004   -2.635866    1.093614
H        1.629162   -3.022327   -0.669139

33
Pd-D-t_126, G=-1390.989215 a.u., freq(imag)=i372.76
C       -2.131383    0.755465   -0.247718
C       -2.353100   -0.570817    0.178330
C       -3.692082   -1.015189    0.213047
C       -4.742172   -0.184955   -0.163273
C       -4.500087    1.123519   -0.596953
C       -3.188063    1.587444   -0.639230
H       -3.891909   -2.033216    0.534766
H       -5.760032   -0.565433   -0.128904
H       -5.318652    1.766990   -0.905392
H       -2.972553    2.596412   -0.981097
S       -0.466167    1.432543   -0.281829
S       -1.074623   -1.686436    0.680728
C       -0.386877    2.175321    1.399864
H       -0.560506    1.403965    2.152219
H        0.609818    2.605660    1.525776
H       -1.138546    2.964367    1.476772
Pd       0.898666   -0.637359   -0.097332
C        2.877779    0.428436   -0.775345
C        3.425337    1.136641    0.457511
H        2.157652    1.033036   -1.334827
H        3.677040    0.206261   -1.482542
H        4.108596    0.468638    0.999596
H        2.617035    1.370524    1.160180
C        4.175528    2.430265    0.093426
H        5.018065    2.223504   -0.577452
H        3.515376    3.144183   -0.413435
H        4.573267    2.918644    0.990964
C        2.967556   -1.683778   -0.588611
C        1.928017   -2.436279    0.039064
H        3.878390   -1.505426   -0.024431
H        3.126049   -1.849411   -1.650294
H        2.028669   -2.696700    1.091361
H        1.363541   -3.147639   -0.559058

33
Pd-D-t_127, G=-1452.766017 a.u., freq(imag)=i295.83
C       -3.101090    1.927370   -0.371386
C       -2.093016    1.033722   -0.025447
C       -2.318465   -0.349414    0.013758
C       -3.591673   -0.827943   -0.322958
C       -4.611546    0.057326   -0.673196
C       -4.366125    1.430079   -0.694482
H       -2.900252    2.993012   -0.392045
H       -3.774571   -1.898042   -0.310868
H       -5.592391   -0.328087   -0.931965
H       -5.154562    2.124002   -0.968393
S       -1.059761   -1.555847    0.454169
C       -1.088526   -1.470133    2.294147
H       -2.076279   -1.783231    2.638454
H       -0.334159   -2.174481    2.652619
H       -0.858729   -0.462731    2.643325
Cl      -0.499884    1.706882    0.368716
Pd       1.015200   -0.503940   -0.209417
C        2.850204    0.729956   -0.726230
C        3.337964    1.183956    0.640748
H        2.062064    1.349576   -1.175666
H        3.659926    0.708516   -1.452038
H        4.088530    0.480260    1.020301
H        2.524297    1.199108    1.376393
C        3.960838    2.592161    0.545869
H        4.810502    2.604214   -0.145223
H        3.230964    3.332411    0.200308
H        4.321326    2.908178    1.529984
C        3.033758   -1.367380   -1.115736
C        2.005127   -2.252666   -0.679009
H        3.953744   -1.331912   -0.540592
H        3.149997   -1.226163   -2.185781
H        2.145640   -2.803829    0.250340
H        1.394243   -2.755207   -1.427334

35
Pd-D-t_128, G=-721.698503 a.u., freq(imag)=i297.97
C       -3.331526    1.573818    0.239110
C       -0.959266    2.274684   -0.152210
C       -3.895754    0.355047    0.394263
C       -1.678456   -0.013245    0.080757
H       -4.922825    0.072552    0.566837
N       -2.873232   -0.594753    0.299231
N       -1.970743    1.335175    0.048538
C       -3.118494   -2.035922    0.388610
H       -3.978845   -2.207870    1.037695
H       -3.324139   -2.447990   -0.603289
H       -2.245164   -2.522050    0.817800
H       -1.276503    3.318316   -0.172269
H       -3.758264    2.564868    0.252644
N        0.238396    1.872302   -0.300044
C        1.289855    2.856622   -0.530713
H        2.067806    2.737392    0.228589
H        1.741675    2.677367   -1.511608
H        0.912487    3.885361   -0.497985
Pd       0.329166   -0.417796   -0.213220
C        2.606332   -0.403446   -0.417215
C        3.085229   -0.050245    0.985572
H        2.424798    0.459086   -1.066332
H        3.343750   -1.009209   -0.939697
H        3.160555   -0.961391    1.592529
H        2.362692    0.596249    1.499276
C        4.462026    0.641154    0.952316
H        5.217574   -0.005230    0.492138
H        4.431902    1.576314    0.380955
H        4.795779    0.878437    1.967978
C        1.643972   -2.353948   -0.547742
C        0.267684   -2.493298   -0.218684
H        2.381925   -2.651876    0.189251
H        1.939476   -2.500576   -1.581715
H        0.015182   -2.842779    0.781336
H       -0.422066   -2.794756   -1.004453

31
Pd-D-t_129, G=-702.294226 a.u., freq(imag)=i256.59
C        3.274721   -1.632168    0.061794
C        0.900763   -2.338084   -0.336338
C        3.816613   -0.419372    0.293357
C        1.585195   -0.053651    0.045218
H        4.841410   -0.128574    0.468263
N        2.773452    0.520885    0.280644
N        1.900648   -1.405043   -0.089922
C        3.005394    1.951306    0.493947
H        3.556284    2.094575    1.426687
H        3.582687    2.360764   -0.339400
H        2.044579    2.454884    0.558566
O       -0.267339   -2.003287   -0.438445
H        1.237672   -3.377656   -0.429168
H        3.718456   -2.613772   -0.006354
Pd      -0.436102    0.348280   -0.194185
C       -2.657902    0.093096   -0.459508
C       -3.071771   -0.521497    0.867407
H       -2.330579   -0.629356   -1.218555
H       -3.464631    0.671038   -0.903563
H       -3.344141    0.269518    1.577009
H       -2.248183   -1.085632    1.321568
C       -4.275082   -1.466742    0.669940
H       -5.135190   -0.932811    0.251433
H       -4.025576   -2.293035   -0.004296
H       -4.577969   -1.894328    1.631327
C       -1.911722    2.159759   -0.344695
C       -0.544509    2.410459   -0.038404
H       -2.650434    2.292972    0.438778
H       -2.255436    2.378791   -1.350338
H       -0.285258    2.690120    0.981817
H        0.086829    2.838400   -0.815047

31
Pd-D-t_130, G=-1025.252521 a.u., freq(imag)=i295.68
C       -3.481623    1.343421    0.174665
C       -1.249773    2.347452   -0.185094
C       -3.885807    0.071437    0.353735
C       -1.626903   -0.039552    0.079563
H       -4.871160   -0.336378    0.519584
N       -2.747183   -0.747863    0.296629
N       -2.090068    1.279328    0.007516
C       -2.825276   -2.205321    0.441239
H       -3.797518   -2.460121    0.864337
H       -2.718802   -2.687242   -0.533439
H       -2.042304   -2.548388    1.115398
H       -1.746934    3.315449   -0.215649
H       -4.027959    2.273665    0.154274
S        0.371694    2.199148   -0.354368
Pd       0.407678   -0.346101   -0.193314
C        2.706088   -0.257895   -0.457501
C        3.183125    0.213115    0.908879
H        2.490808    0.540893   -1.173600
H        3.454723   -0.883922   -0.936652
H        3.317751   -0.650079    1.572926
H        2.441577    0.859323    1.393921
C        4.519172    0.973502    0.790031
H        5.298517    0.339917    0.352367
H        4.417816    1.866490    0.163342
H        4.861022    1.294079    1.779687
C        1.804858   -2.253241   -0.488616
C        0.435033   -2.434858   -0.162178
H        2.548811   -2.493908    0.263095
H        2.110348   -2.421958   -1.516109
H        0.189505   -2.764805    0.845675
H       -0.239096   -2.777374   -0.944173

34
Pd-D-t_131, G=-704.483455 a.u., freq(imag)=i333.06
C       -2.270466   -0.397139    0.085982
C       -3.616054   -0.030821    0.124923
C       -3.958646    1.305255   -0.095295
C       -2.942826    2.223029   -0.345226
C       -1.618077    1.773550   -0.366500
N       -1.282239    0.499163   -0.157240
H       -4.997655    1.618055   -0.071482
H       -4.377481   -0.778682    0.323025
H       -3.158882    3.271206   -0.521971
H       -0.802476    2.465114   -0.556897
C       -1.849079   -1.783885    0.305796
H       -2.621452   -2.529474    0.510683
N       -0.610771   -2.114319    0.258061
C       -0.226467   -3.505246    0.480647
H        0.296302   -3.877076   -0.405534
H        0.464220   -3.553259    1.327617
H       -1.095461   -4.141043    0.682934
Pd       0.740070   -0.524739   -0.148888
C        1.953660    1.386823   -0.493719
C        1.878689    2.096174    0.855285
H        1.110240    1.580154   -1.168005
H        2.827808    1.718444   -1.051243
H        2.695269    1.748406    1.500098
H        0.949425    1.849403    1.381888
C        1.989727    3.623509    0.690372
H        2.936753    3.903689    0.215829
H        1.177260    4.026293    0.073657
H        1.944091    4.116840    1.666730
C        3.104578   -0.355806   -0.511021
C        2.493978   -1.590009   -0.133079
H        3.762901    0.126318    0.205329
H        3.410054   -0.251385   -1.547755
H        2.652424   -1.955598    0.881592
H        2.400399   -2.365930   -0.892382

32
Pd-D-t_132, G=-665.972170 a.u., freq(imag)=i376.51
C       -2.362217    0.918222    0.107245
C       -3.748939    0.873984    0.345473
C       -4.076519   -0.477589    0.508077
C       -2.878457   -1.203189    0.362647
N       -1.850944   -0.367309    0.121867
H       -4.418720    1.723965    0.391315
H       -5.054845   -0.896165    0.706953
H       -2.728466   -2.274128    0.422177
C       -1.454468    1.979811   -0.131815
H       -1.828896    3.008625   -0.162650
N       -0.187042    1.737109   -0.316434
C        0.718083    2.836183   -0.583701
H        0.205516    3.808421   -0.558715
H        1.528057    2.858074    0.156808
H        1.181798    2.722773   -1.573203
Pd       0.184041   -0.449513   -0.200942
C        2.475548   -0.272426   -0.420949
C        2.951174    0.195269    0.952117
H        2.165363    0.550416   -1.073735
H        3.289300   -0.760165   -0.958419
H        3.139429   -0.674960    1.595754
H        2.167321    0.776162    1.451156
C        4.236904    1.035408    0.861907
H        5.053388    0.463589    0.403909
H        4.083105    1.936644    0.256340
H        4.567618    1.353748    1.857432
C        1.750404   -2.212691   -0.435201
C        0.385493   -2.491275   -0.099460
H        2.511415   -2.445168    0.305220
H        2.056551   -2.420384   -1.456972
H        0.156853   -2.818246    0.914275
H       -0.256796   -2.914421   -0.870383

30
Pd-D-t_133, G=-685.069986 a.u., freq(imag)=i308.05
C       -2.125623    1.050321   -0.089229
C       -3.483386    1.336836    0.029854
C       -4.372472    0.294419    0.308430
C       -3.860796   -0.990320    0.455812
C       -2.481872   -1.199960    0.321142
N       -1.627456   -0.207720    0.054433
H       -5.436079    0.485772    0.407078
H       -3.833223    2.357356   -0.093767
H       -4.508150   -1.833385    0.672743
H       -2.057185   -2.191499    0.430823
C       -1.140334    2.110207   -0.380067
H       -1.517169    3.136806   -0.503760
O        0.060497    1.878735   -0.483591
Pd       0.502316   -0.362937   -0.188571
C        2.732795   -0.015206   -0.434579
C        3.095392    0.691615    0.864626
H        2.326041    0.641688   -1.215356
H        3.604247   -0.489863   -0.881058
H        3.441593   -0.041378    1.603611
H        2.225031    1.194505    1.301713
C        4.205502    1.731186    0.615567
H        5.109830    1.260039    0.214769
H        3.879764    2.501128   -0.092192
H        4.472186    2.227593    1.554146
C        2.204186   -2.022368   -0.247270
C        0.847089   -2.357500    0.063525
H        2.940246   -2.108488    0.546514
H        2.565206   -2.300691   -1.232763
H        0.599890   -2.609365    1.095550
H        0.266556   -2.886360   -0.692936

32
Pd-D-t_134, G=-686.223020 a.u., freq(imag)=i293.29
C       -2.264040   -1.271966    0.289041
H       -3.146259   -1.882844    0.495269
N       -1.089635   -1.806606    0.260131
C       -0.967127   -3.242034    0.509280
H       -0.514993   -3.725063   -0.362387
H       -0.312163   -3.406952    1.370198
H       -1.941044   -3.703252    0.707434
C       -2.501409    0.121540    0.060322
C       -3.639051    0.887891    0.032104
O       -1.405201    0.922796   -0.194667
C       -3.230702    2.223402   -0.254117
H       -4.648369    0.535648    0.195950
C       -1.874391    2.193713   -0.382784
H       -3.863998    3.093487   -0.351831
H       -1.129663    2.945653   -0.593893
Pd       0.584267   -0.558024   -0.148429
C        2.056837    1.099766   -0.498964
C        2.051733    1.839668    0.832098
H        1.262763    1.393634   -1.202582
H        2.988842    1.262780   -1.036157
H        2.842590    1.441991    1.479286
H        1.107028    1.693007    1.369882
C        2.285630    3.348273    0.616103
H        3.247675    3.535262    0.127018
H        1.501240    3.794872   -0.006279
H        2.288582    3.870592    1.578032
C        2.909119   -0.849410   -0.459478
C        2.083691   -1.953416   -0.089596
H        3.612294   -0.468614    0.274898
H        3.248217   -0.802418   -1.489705
H        2.138261   -2.328761    0.931891
H        1.850025   -2.700627   -0.846910

34
Pd-D-t_135, G=-991.081612 a.u., freq(imag)=i300.51
C       -2.352071    0.201994    0.044101
C       -3.546467    0.936189    0.054883
C       -3.514953    2.314459   -0.145735
C       -2.284182    2.929890   -0.352442
C       -1.134823    2.136400   -0.349427
N       -1.147311    0.813906   -0.159179
H       -4.434042    2.892071   -0.140144
H       -4.486722    0.420217    0.218947
H       -2.200677    3.999125   -0.513111
H       -0.163888    2.594900   -0.505343
C       -2.368544   -1.240251    0.248387
H       -3.331074   -1.716920    0.414345
C       -1.187341   -3.878735    0.492938
H       -0.819098   -4.444191   -0.369179
H       -0.629408   -4.200913    1.378061
H       -2.249810   -4.091934    0.637711
P       -0.923936   -2.080432    0.214379
Pd       0.765650   -0.546957   -0.174035
C        2.193930    1.230712   -0.465055
C        2.205987    1.886392    0.909714
H        1.401918    1.559339   -1.146522
H        3.126441    1.412405   -0.994402
H        2.941985    1.384647    1.550135
H        1.238130    1.776077    1.412399
C        2.571252    3.381166    0.812829
H        3.560074    3.518901    0.361727
H        1.847714    3.938557    0.206433
H        2.589897    3.832014    1.810438
C        3.123240   -0.734451   -0.533061
C        2.365044   -1.887331   -0.197335
H        3.811654   -0.337978    0.205751
H        3.428498   -0.612588   -1.567273
H        2.457865   -2.300014    0.805964
H        2.154430   -2.613153   -0.980522

30
Pd-D-t_136, G=-1008.034154 a.u., freq(imag)=i336.39
C       -2.264866    0.946317    0.006024
C       -3.649860    1.086628    0.162991
C       -4.437246   -0.042662    0.389944
C       -3.808718   -1.280656    0.453005
C       -2.419276   -1.349532    0.284818
N       -1.655832   -0.274927    0.065223
H       -5.511497    0.047594    0.514249
H       -4.095224    2.074725    0.107377
H       -4.368714   -2.193023    0.628318
H       -1.912016   -2.305610    0.328964
C       -1.446049    2.124621   -0.220987
H       -1.977221    3.075212   -0.266175
S        0.182409    2.123569   -0.404558
Pd       0.495055   -0.367551   -0.201476
C        2.799737   -0.210748   -0.409858
C        3.218031    0.361708    0.938452
H        2.497748    0.531251   -1.156393
H        3.623969   -0.748840   -0.873636
H        3.438712   -0.455628    1.636185
H        2.410244    0.945467    1.394685
C        4.467298    1.250538    0.784820
H        5.310825    0.683661    0.375368
H        4.276428    2.100860    0.120729
H        4.769637    1.647149    1.759438
C        2.095516   -2.176401   -0.369940
C        0.718191   -2.413082   -0.082853
H        2.818252   -2.377228    0.414961
H        2.436860   -2.410525   -1.373716
H        0.446189   -2.707919    0.931315
H        0.099017   -2.832810   -0.875891

28
Pd-D-t_137, G=-646.577202 a.u., freq(imag)=i346.79
C        2.270994   -1.036193   -0.044728
C        3.670292   -1.046067    0.165795
C        4.031335    0.267047    0.453312
C        2.841515    1.034470    0.408869
N        1.791374    0.261041    0.112388
H        4.318612   -1.911680    0.110739
H        5.022361    0.644258    0.670650
H        2.724995    2.097940    0.579453
C        1.337850   -2.040272   -0.362710
H        1.687832   -3.074921   -0.494162
O        0.104185   -1.807707   -0.505195
Pd      -0.248732    0.378474   -0.176901
C       -2.477633    0.013693   -0.471455
C       -2.881246   -0.714055    0.806869
H       -2.061769   -0.657202   -1.233430
H       -3.343388    0.484919   -0.936257
H       -3.191333    0.013282    1.569656
H       -2.027056   -1.260594    1.219985
C       -4.034184   -1.700027    0.549564
H       -4.921476   -1.184881    0.161048
H       -3.742617   -2.464936   -0.179096
H       -4.321059   -2.211338    1.475659
C       -1.943033    1.997280   -0.218010
C       -0.597276    2.364592    0.131439
H       -2.701725    2.065527    0.557342
H       -2.291596    2.305005   -1.200020
H       -0.378656    2.604394    1.171812
H       -0.016255    2.931967   -0.594754

28
Pd-D-t_138, G=-969.552396 a.u., freq(imag)=i379.32
C       -2.449935    0.858466    0.076999
C       -3.840799    0.633571    0.310804
C       -3.997497   -0.727895    0.491813
C       -2.700024   -1.301428    0.363848
N       -1.782333   -0.367769    0.118426
H       -4.606064    1.398922    0.336902
H       -4.912791   -1.269582    0.691734
H       -2.429016   -2.347095    0.443764
C       -1.751983    2.032556   -0.159229
H       -2.311421    2.966942   -0.184314
S       -0.079590    2.102285   -0.409187
Pd       0.271050   -0.377387   -0.190845
C        2.571663   -0.173333   -0.452581
C        3.040900    0.406481    0.878220
H        2.236230    0.586412   -1.165695
H        3.392242   -0.684565   -0.955540
H        3.267257   -0.408415    1.579726
H        2.245274    0.999776    1.340823
C        4.294013    1.281920    0.702732
H        5.123936    0.708793    0.270897
H        4.093250    2.132194    0.040770
H        4.627328    1.681148    1.667622
C        1.889112   -2.123879   -0.347194
C        0.528167   -2.418813   -0.011015
H        2.645901   -2.301011    0.412327
H        2.207827   -2.381202   -1.353490
H        0.296758   -2.703401    1.014940
H       -0.096932   -2.887165   -0.769961

28
Pd-D-t_139, G=-666.801922 a.u., freq(imag)=i327.31
C       -2.444933    1.000413   -0.064820
C       -3.807578    0.994161    0.110368
C       -4.181199   -0.341392    0.426689
C       -3.031268   -1.077268    0.427942
O       -1.959183   -0.286740    0.132186
H       -4.462184    1.850971    0.021486
H       -5.176113   -0.712063    0.628312
H       -2.814744   -2.119020    0.609941
C       -1.472979    2.004063   -0.390173
H       -1.845371    3.025967   -0.547428
O       -0.262526    1.761534   -0.495476
Pd       0.347446   -0.406907   -0.161559
C        2.583401    0.044833   -0.457767
C        2.938630    0.782767    0.826773
H        2.075945    0.659835   -1.213092
H        3.473311   -0.333124   -0.959360
H        3.380723    0.085792    1.548921
H        2.047274    1.208941    1.300325
C        3.940630    1.913156    0.524262
H        4.864323    1.520946    0.084362
H        3.516710    2.648075   -0.168428
H        4.204375    2.435617    1.449268
C        2.227089   -1.925838   -0.245781
C        0.902951   -2.336563    0.127936
H        2.996601   -1.980980    0.519611
H        2.559826   -2.222748   -1.236476
H        0.710098   -2.569454    1.176894
H        0.331926   -2.929397   -0.588868

28
Pd-D-t_140, G=-989.784819 a.u., freq(imag)=i287.44
C       -1.986275    1.988018   -0.422789
C       -3.352247    2.021338   -0.319281
C       -3.754375    0.703597   -0.001514
C       -2.605734   -0.070213    0.072170
O       -1.510229    0.738485   -0.190638
H       -1.246869    2.743314   -0.644562
H       -3.983251    2.887962   -0.455735
H       -4.763164    0.346373    0.156709
C       -2.406011   -1.435030    0.345684
H       -3.311872   -2.006168    0.547451
S       -0.964615   -2.262314    0.394461
Pd       0.684913   -0.601032   -0.119769
C        2.017101    1.161166   -0.519149
C        1.968883    1.915509    0.801136
H        1.194573    1.377869   -1.219330
H        2.932432    1.370945   -1.068094
H        2.799065    1.594242    1.441073
H        1.047517    1.698765    1.356611
C        2.073676    3.436045    0.562950
H        3.010029    3.694962    0.057510
H        1.246953    3.808682   -0.053599
H        2.046631    3.968906    1.518699
C        3.020400   -0.752699   -0.450742
C        2.284710   -1.905466   -0.049759
H        3.693336   -0.298049    0.269544
H        3.336912   -0.692937   -1.487343
H        2.363933   -2.251772    0.979849
H        2.082700   -2.680057   -0.787923

39
Pd-D-t_141, G=-836.781872 a.u., freq(imag)=i328.95
C       -3.258584    0.006060    0.201126
C       -1.311024    1.527987   -0.142070
C       -2.220714    2.593686   -0.144123
C       -3.606378    2.362840    0.021548
C       -4.152195    1.107736    0.194265
C       -3.338671   -1.364844    0.342807
C       -1.133598   -0.881070    0.065631
H       -1.853767    3.602893   -0.276301
H       -4.269098    3.225217    0.011093
H       -5.216137    0.947013    0.320353
H       -4.188750   -2.009240    0.498516
N       -2.042844   -1.864624    0.262264
N       -1.888136    0.258236    0.033327
C       -1.745257   -3.287721    0.325963
H       -2.486107   -3.777202    0.962927
H       -1.778565   -3.737916   -0.671922
H       -0.755476   -3.431305    0.754436
N        0.013966    1.503755   -0.278280
C        0.646664    2.792843   -0.459418
H        1.729658    2.673866   -0.545212
H        0.299198    3.304008   -1.372562
H        0.458968    3.472109    0.388553
Pd       0.852486   -0.519613   -0.207169
C        3.012174    0.281014   -0.437916
C        3.344896    0.849671    0.938228
H        2.533163    0.997000   -1.110740
H        3.923314   -0.032239   -0.948170
H        3.653870    0.035645    1.609266
H        2.452677    1.294225    1.392181
C        4.472508    1.896051    0.882393
H        5.392744    1.465938    0.467553
H        4.193568    2.750337    0.254050
H        4.702708    2.279179    1.883764
C        2.781025   -1.848579   -0.464418
C        1.547619   -2.487857   -0.146373
H        3.567800   -1.851565    0.284212
H        3.137568   -1.928709   -1.487052
H        1.428026   -2.891712    0.858090
H        1.048581   -3.053819   -0.930290

43
Pd-D-t_142, G=-876.460364 a.u., freq(imag)=i291.02
C       -3.249208    0.281588   -0.332985
C       -1.543331   -1.418133    0.113693
C       -2.504793   -2.377003    0.030952
C       -3.872523   -2.033993   -0.239051
C       -4.244190   -0.732339   -0.412685
C       -3.210775    1.647791   -0.467986
C       -1.069910    0.987015   -0.057645
H       -2.237377   -3.416716    0.179956
H       -4.608960   -2.827956   -0.297986
H       -5.271559   -0.450736   -0.614895
H       -3.999688    2.353795   -0.672571
N       -1.895700    2.037110   -0.299992
N       -1.912666   -0.093230   -0.074559
C       -1.472969    3.436950   -0.374570
H       -0.648622    3.537149   -1.080802
H       -2.314892    4.036705   -0.721617
H       -1.162923    3.791314    0.610816
N       -0.144003   -1.624681    0.412001
C        0.014953   -2.012992    1.844791
H       -0.468185   -2.977065    2.048921
H        1.078851   -2.097049    2.078522
H       -0.427802   -1.243758    2.480376
C        0.442815   -2.661997   -0.474423
H        1.515252   -2.727610   -0.281647
H        0.002923   -3.650387   -0.291307
H        0.281542   -2.382397   -1.517049
Pd       0.917906    0.542962    0.227554
C        3.015125   -0.354289    0.296825
C        3.386109   -0.647146   -1.151407
H        2.514349   -1.186951    0.801900
H        3.897932   -0.143942    0.898523
H        3.833111    0.244723   -1.608526
H        2.493289   -0.875788   -1.746669
C        4.386866   -1.813594   -1.259548
H        5.310333   -1.593484   -0.712435
H        3.972801   -2.743464   -0.851724
H        4.651075   -1.996284   -2.306522
C        2.854322    1.808221    0.642676
C        1.654341    2.490059    0.310909
H        3.676255    1.838578   -0.063474
H        3.145618    1.753676    1.686941
H        1.579533    2.952489   -0.671146
H        1.109058    2.993661    1.105513

35
Pd-D-t_143, G=-817.400402 a.u., freq(imag)=i314.40
C        3.177976   -0.155790    0.164091
C        1.169214   -1.597277   -0.236410
C        2.027080   -2.690643   -0.280742
C        3.424685   -2.520797   -0.107692
C        4.020441   -1.297020    0.111772
C        3.306473    1.206678    0.352458
C        1.084588    0.812208    0.057515
H        1.598252   -3.670693   -0.451025
H        4.053250   -3.407126   -0.151428
H        5.090789   -1.189504    0.241961
H        4.178014    1.817167    0.526342
N        2.027981    1.753191    0.283099
N        1.799143   -0.355221   -0.012861
C        1.764308    3.176546    0.428660
H        2.162644    3.534216    1.383265
H        2.235947    3.734313   -0.386938
H        0.688280    3.335170    0.402627
O       -0.105689   -1.559953   -0.368782
Pd      -0.905834    0.468173   -0.210188
C       -2.942805   -0.541960   -0.462434
C       -3.173686   -1.216664    0.883672
H       -2.362266   -1.162257   -1.153644
H       -3.887673   -0.316394   -0.956116
H       -3.650199   -0.514205    1.582100
H       -2.216023   -1.508294    1.326527
C       -4.063485   -2.464849    0.741782
H       -5.044865   -2.211027    0.321763
H       -3.596684   -3.205892    0.083092
H       -4.227452   -2.938547    1.716939
C       -2.930086    1.597075   -0.382497
C       -1.748672    2.349630   -0.076268
H       -3.688354    1.499207    0.388997
H       -3.329013    1.689108   -1.388298
H       -1.637055    2.740418    0.934668
H       -1.339779    2.989385   -0.857024

43
Pd-D-t_144, G=-1163.099034 a.u., freq(imag)=i354.69
C       -3.341370    0.452559   -0.268100
C       -1.719687   -1.353534    0.067790
C       -2.747614   -2.248423    0.048297
C       -4.107650   -1.822721   -0.121787
C       -4.400160   -0.498583   -0.281089
C       -3.237544    1.814481   -0.402811
C       -1.115124    1.039373   -0.088147
H       -2.533587   -3.306292    0.160344
H       -4.898190   -2.565230   -0.127239
H       -5.417920   -0.149773   -0.418348
H       -3.996650    2.562768   -0.565994
N       -1.899301    2.133120   -0.294361
N       -2.019085    0.001709   -0.080841
C       -1.425484    3.514389   -0.404286
H       -0.633913    3.575513   -1.150537
H       -2.260902    4.140871   -0.718162
H       -1.055651    3.867563    0.559681
C        0.231494   -2.638218    1.801643
H       -0.353547   -3.562605    1.763828
H        1.283587   -2.897806    1.960761
H       -0.104867   -2.031119    2.646536
C        0.455914   -2.898288   -1.080728
H        1.514362   -3.172210   -1.021690
H       -0.147121   -3.805381   -0.971707
H        0.267717   -2.456085   -2.062930
P        0.078680   -1.663960    0.240435
Pd       0.904537    0.615495    0.215381
C        3.159774   -0.100223    0.378755
C        3.524159   -0.424519   -1.064891
H        2.756747   -0.948929    0.934625
H        4.039429    0.205745    0.941406
H        3.874746    0.483008   -1.572955
H        2.644863   -0.761366   -1.626992
C        4.625719   -1.497927   -1.141474
H        5.536403   -1.168755   -0.628554
H        4.305256   -2.438678   -0.677348
H        4.885839   -1.710195   -2.184091
C        2.814819    1.993115    0.717166
C        1.568169    2.603698    0.408196
H        3.633101    2.132167    0.018812
H        3.109617    1.944418    1.760815
H        1.479263    3.117321   -0.546153
H        0.998742    3.036831    1.227049

35
Pd-D-t_145, G=-1140.376042 a.u., freq(imag)=i350.94
C        3.278185    0.158419    0.210525
C        1.571427   -1.591401   -0.163211
C        2.591846   -2.518467   -0.165220
C        3.948187   -2.130608    0.015743
C        4.307163   -0.819208    0.202950
C        3.205321    1.523625    0.365540
C        1.063659    0.800787    0.059867
H        2.336669   -3.561714   -0.309058
H        4.714555   -2.900705    0.004785
H        5.337657   -0.513003    0.342757
H        3.979660    2.254712    0.533450
N        1.868183    1.873923    0.273584
N        1.943823   -0.255913    0.025124
C        1.414347    3.255469    0.374819
H        2.244509    3.868998    0.729666
H        1.086260    3.624410   -0.600290
H        0.588677    3.324666    1.082465
S       -0.121618   -1.899335   -0.365130
Pd      -0.922762    0.413879   -0.213819
C       -3.104596   -0.439138   -0.448554
C       -3.442870   -1.006391    0.925342
H       -2.610545   -1.159431   -1.105196
H       -4.010705   -0.138740   -0.974412
H       -3.829836   -0.208277    1.575052
H       -2.540313   -1.391155    1.410617
C       -4.491973   -2.129103    0.835479
H       -5.423507   -1.769843    0.380124
H       -4.123636   -2.965120    0.229813
H       -4.733253   -2.518599    1.831758
C       -2.905225    1.685392   -0.463160
C       -1.692737    2.363632   -0.133304
H       -3.697419    1.670509    0.279368
H       -3.256755    1.769011   -1.487302
H       -1.593664    2.765533    0.873801
H       -1.215857    2.955548   -0.911475

39
Pd-D-t_146, G=-1180.036510 a.u., freq(imag)=i300.04
C       -3.248685    0.338615   -0.365330
C       -1.629396   -1.463207   -0.065557
C       -2.622401   -2.373750   -0.263385
C       -3.972428   -1.951680   -0.502482
C       -4.281878   -0.622521   -0.546760
C       -3.167354    1.708688   -0.364173
C       -1.048038    0.944216   -0.003952
H       -2.381039   -3.430463   -0.233804
H       -4.741284   -2.702378   -0.648052
H       -5.294274   -0.276599   -0.724599
H       -3.933081    2.455076   -0.503920
N       -1.845860    2.037853   -0.145864
N       -1.927417   -0.103879   -0.131702
C       -1.390969    3.428762   -0.088844
H       -0.694678    3.630327   -0.904088
H       -2.258784    4.080807   -0.191068
H       -0.908866    3.625109    0.869399
S        0.068750   -1.875357    0.269704
C       -0.007978   -2.256264    2.073469
H       -0.605479   -3.156835    2.225190
H        1.020257   -2.445057    2.392472
H       -0.420907   -1.413105    2.628580
Pd       0.980167    0.505410    0.196832
C        3.118623   -0.382975    0.178813
C        3.299772   -0.834146   -1.263575
H        2.711861   -1.151848    0.842783
H        4.069379   -0.095705    0.622256
H        3.669997    0.002225   -1.870032
H        2.344772   -1.136594   -1.708800
C        4.296879   -2.005508   -1.357355
H        5.278131   -1.725231   -0.958276
H        3.942108   -2.879117   -0.798707
H        4.431480   -2.307608   -2.401341
C        2.959357    1.792259    0.414562
C        1.717507    2.458187    0.243317
H        3.674988    1.819110   -0.399916
H        3.391345    1.765330    1.409709
H        1.514804    2.930564   -0.715358
H        1.276463    2.946982    1.108522

34
Pd-D-t_147, G=-1184.914501 a.u., freq(imag)=i298.98
C       -4.181769    1.898050   -0.090559
C       -2.806881    2.095626   -0.223535
C       -1.781580    1.149481   -0.162412
C       -4.905292    0.722690    0.140539
C       -1.859580   -0.229262    0.043997
C       -4.416880   -0.570592    0.297623
C       -3.090829   -1.012840    0.259920
H       -4.776989    2.803370   -0.180206
H       -2.489557    3.118973   -0.397659
H       -5.983678    0.836606    0.206308
H       -5.159375   -1.346380    0.472539
C       -1.275490   -2.323432    0.311817
H       -0.596826   -3.162448    0.383971
C       -2.654826   -2.343439    0.425960
H       -3.280085   -3.206967    0.606490
N       -0.790018   -1.067526    0.082877
Cl      -0.160749    1.827791   -0.378179
Pd       1.227166   -0.493227   -0.191158
C        3.248405    0.490037   -0.407522
C        3.449108    1.170274    0.939654
H        2.679647    1.072887   -1.146051
H        4.202194    0.280900   -0.887381
H        4.001538    0.502807    1.612175
H        2.491712    1.382347    1.430364
C        4.234815    2.485830    0.769013
H        5.219154    2.305802    0.323212
H        3.698032    3.195058    0.128997
H        4.387395    2.961382    1.743182
C        3.294853   -1.637091   -0.367149
C        2.096037   -2.348805   -0.068293
H        4.043792   -1.548223    0.413623
H        3.688257   -1.722846   -1.375270
H        1.942472   -2.710684    0.948019
H        1.644965   -2.953067   -0.854464

34
Pd-D-t_148, G=-1184.948288 a.u., freq(imag)=i299.14
C       -2.594581    2.431883   -0.220796
C       -1.643718    1.438631   -0.161452
C       -1.980640    0.072982    0.035476
C       -3.375929   -0.229674    0.183353
C       -4.344627    0.804852    0.118088
C       -3.962814    2.110044   -0.082312
H       -2.289161    3.461698   -0.372181
C       -3.746421   -1.579847    0.397149
H       -5.392557    0.544037    0.231154
H       -4.701403    2.903084   -0.132734
C       -2.776038   -2.550424    0.458879
C       -1.430936   -2.172221    0.296749
H       -4.797628   -1.828526    0.511922
H       -3.018806   -3.593976    0.625157
H       -0.657782   -2.928955    0.338594
N       -1.028371   -0.921056    0.087970
Cl       0.046625    1.917876   -0.324943
Pd       1.080528   -0.491173   -0.200821
C        3.191564    0.330237   -0.409712
C        3.459094    0.935460    0.960725
H        2.673938    0.984709   -1.122306
H        4.119643    0.051435   -0.904066
H        3.946872    0.193553    1.604586
H        2.528672    1.221340    1.464388
C        4.368676    2.174064    0.831171
H        5.329644    1.916193    0.372799
H        3.900688    2.954958    0.221543
H        4.569326    2.595984    1.821162
C        3.065308   -1.795009   -0.454730
C        1.815395   -2.408866   -0.159714
H        3.830449   -1.796291    0.315146
H        3.433957   -1.871995   -1.472867
H        1.652872   -2.796148    0.846348
H        1.306959   -2.946301   -0.959893

34
Pd-D-t_149, G=-824.558091 a.u., freq(imag)=i289.65
C       -3.956193    2.085870   -0.183315
C       -2.571824    2.189291   -0.310673
C       -1.635339    1.167066   -0.215162
C       -4.755794    0.961247    0.068911
C       -1.805350   -0.192765    0.023249
C       -4.364372   -0.360944    0.259089
C       -3.070772   -0.898020    0.244277
H       -4.494313    3.023370   -0.297194
H       -2.155622    3.172994   -0.507556
H       -5.824148    1.150668    0.122860
H       -5.163943   -1.075418    0.443333
C       -1.320648   -2.300114    0.336101
H       -0.683915   -3.169967    0.429692
C       -2.702650   -2.246430    0.440005
H       -3.370588   -3.074558    0.632917
N       -0.773302   -1.074835    0.086076
F       -0.341145    1.564537   -0.382360
Pd       1.220172   -0.472555   -0.188048
C        3.124300    0.665958   -0.436302
C        3.225176    1.424970    0.879570
H        2.490149    1.143364   -1.202491
H        4.100810    0.550991   -0.902459
H        3.846543    0.860944    1.585485
H        2.241793    1.543686    1.351993
C        3.844898    2.818324    0.651085
H        4.849634    2.740252    0.221791
H        3.232298    3.423947   -0.025878
H        3.925092    3.353287    1.602731
C        3.359355   -1.430960   -0.311491
C        2.224281   -2.246722   -0.007126
H        4.085260   -1.258697    0.477652
H        3.778732   -1.519541   -1.309015
H        2.086578   -2.594378    1.016312
H        1.840750   -2.911058   -0.780536

34
Pd-D-t_150, G=-824.589887 a.u., freq(imag)=i287.21
C       -2.245462    2.545385   -0.290802
C       -1.419400    1.457209   -0.216017
C       -1.886585    0.140828    0.000275
C       -3.299026   -0.031668    0.147486
C       -4.156372    1.097444    0.070169
C       -3.640671    2.355922   -0.144408
H       -1.823189    3.530173   -0.459760
C       -3.774471   -1.348731    0.367242
H       -5.226044    0.950356    0.183305
H       -4.298327    3.216656   -0.203423
C       -2.883059   -2.395028    0.430958
C       -1.507467   -2.134499    0.273667
H       -4.841438   -1.516419    0.483398
H       -3.213591   -3.414056    0.598402
H       -0.791864   -2.947578    0.320129
N       -1.012811   -0.918852    0.064677
F       -0.066817    1.639321   -0.356099
Pd       1.066106   -0.495202   -0.192385
C        3.077129    0.472154   -0.425391
C        3.215268    1.221716    0.892532
H        2.505334    0.999004   -1.205329
H        4.050568    0.269291   -0.866914
H        3.750358    0.599130    1.619525
H        2.236121    1.449521    1.331027
C        3.988221    2.538989    0.678390
H        4.992435    2.350858    0.283335
H        3.465821    3.201275   -0.020565
H        4.093710    3.069199    1.630199
C        3.129140   -1.634077   -0.316574
C        1.919765   -2.344294   -0.037096
H        3.857764   -1.538041    0.482942
H        3.551255   -1.748147   -1.310331
H        1.745779   -2.698146    0.979284
H        1.493377   -2.963820   -0.825936

36
Pd-D-t_151, G=-780.633322 a.u., freq(imag)=i332.30
C       -3.422510   -1.147069    0.323079
C       -2.006060   -0.812938    0.145981
C       -4.362516   -0.164575    0.269771
C       -1.727837    0.596519   -0.076104
C       -2.745289    1.618200   -0.128861
C       -4.044691    1.241664    0.042630
C       -2.006492    2.848475   -0.369154
H       -2.415707    3.843846   -0.472559
C       -0.693349    2.485747   -0.436007
H       -5.407844   -0.426775    0.400989
H       -4.860703    1.958845    0.015757
H        0.173334    3.110991   -0.601674
N       -0.525251    1.092192   -0.253461
H       -3.727616   -2.171691    0.493397
C       -1.082116   -3.043212    0.368686
H       -0.683939   -3.556420   -0.513149
H       -0.454302   -3.318760    1.222169
H       -2.102009   -3.386941    0.550509
N       -0.970390   -1.608136    0.158284
Pd       0.915702   -0.615442   -0.161111
C        2.765744    0.714545   -0.443906
C        2.863976    1.431271    0.898060
H        2.084523    1.180793   -1.164945
H        3.732816    0.692157   -0.942377
H        3.483940    0.845209    1.587869
H        1.879314    1.524489    1.370135
C        3.485939    2.830157    0.727269
H        4.494603    2.768337    0.303745
H        2.882920    3.461851    0.064534
H        3.558174    3.334600    1.696307
C        3.196706   -1.328784   -0.402226
C        2.153078   -2.249976   -0.078477
H        3.942288   -1.117268    0.358342
H        3.580596   -1.354658   -1.417612
H        2.112490   -2.645640    0.936672
H        1.826817   -2.941187   -0.855177

38
Pd-D-t_152, G=-819.553213 a.u., freq(imag)=i368.00
C       -3.767465    2.121406   -0.067472
C       -2.399322    2.152498   -0.204694
C       -1.429046    1.084242   -0.159932
C       -4.680049    1.054870    0.160270
C       -1.836511   -0.283970    0.049499
C       -4.388787   -0.280359    0.302286
C       -3.116310   -0.894210    0.253656
H       -4.242810    3.098751   -0.148151
H       -5.727086    1.340592    0.227166
H       -5.228991   -0.952877    0.471279
C       -1.485559   -2.450100    0.285494
H       -0.900262   -3.358472    0.340751
C       -2.852086   -2.288026    0.402129
H       -3.588727   -3.062622    0.572784
N       -0.877335   -1.242961    0.073103
N       -0.122447    1.285161   -0.307295
C        0.371325    2.630998   -0.524793
H       -0.017854    3.079310   -1.452130
H        0.124915    3.311373    0.304972
H        1.460894    2.611039   -0.609542
H       -1.986861    3.140938   -0.373925
Pd       1.040889   -0.574620   -0.199337
C        3.115518    0.418112   -0.404177
C        3.347343    1.071349    0.956795
H        2.545410    1.039560   -1.102697
H        4.068995    0.248220   -0.905302
H        3.769678    0.333012    1.652326
H        2.395228    1.389302    1.395369
C        4.303810    2.273457    0.870050
H        5.281700    1.974702    0.472300
H        3.904458    3.056252    0.214060
H        4.465528    2.717533    1.859259
C        3.155299   -1.651183   -0.378700
C        1.979139   -2.405830   -0.072716
H        3.924913   -1.578637    0.385497
H        3.547855   -1.743072   -1.387764
H        1.857666   -2.788990    0.939990
H        1.559157   -3.038315   -0.853576

38
Pd-D-t_153, G=-819.569617 a.u., freq(imag)=i372.04
C       -2.163043    2.497065   -0.176150
C       -1.296989    1.377551   -0.157205
C       -1.932917    0.088807    0.035749
C       -3.350483   -0.032756    0.203730
C       -4.158013    1.127965    0.177835
C       -3.548513    2.357308   -0.011352
H       -1.751433    3.488913   -0.320305
C       -3.866064   -1.340062    0.388167
H       -5.232715    1.038686    0.303916
H       -4.162300    3.255532   -0.034200
C       -3.021903   -2.429139    0.400927
C       -1.641736   -2.225719    0.227301
H       -4.937930   -1.468696    0.519224
H       -3.398398   -3.437493    0.541288
H       -0.948967   -3.058667    0.231361
N       -1.124071   -1.011574    0.051127
N        0.041507    1.397884   -0.298843
C        0.657988    2.687241   -0.499900
H        0.478045    3.378336    0.342023
H        1.742405    2.578073   -0.598571
H        0.297755    3.191068   -1.413773
Pd       0.905369   -0.559725   -0.215547
C        3.089797    0.185802   -0.396537
C        3.379676    0.785404    0.977762
H        2.592320    0.874321   -1.085658
H        4.021753   -0.079654   -0.896513
H        3.695319   -0.008734    1.668588
H        2.467470    1.215693    1.403800
C        4.481131    1.858089    0.919876
H        5.420331    1.443458    0.532580
H        4.192390    2.691891    0.269191
H        4.681059    2.266880    1.917224
C        2.907397   -1.866571   -0.409275
C        1.652908   -2.488334   -0.120497
H        3.677447   -1.896120    0.357374
H        3.291539   -1.985786   -1.418767
H        1.491909   -2.879348    0.884408
H        1.177541   -3.061103   -0.916603

42
Pd-D-t_154, G=-859.219522 a.u., freq(imag)=i348.82
C        3.977996    1.903114   -0.047607
C        2.599229    1.992562    0.152007
C        1.618685    0.991208    0.139510
C        4.786358    0.790980   -0.312689
C        1.848459   -0.369304   -0.080822
C        4.401578   -0.539454   -0.443204
C        3.114704   -1.076200   -0.344188
H        4.506461    2.851393    0.016888
H        2.240199    2.997853    0.349744
H        5.847291    0.995278   -0.427754
H        5.195250   -1.254970   -0.648247
N        0.837630   -1.277302   -0.076550
C        1.382159   -2.500975   -0.318243
H        0.751866   -3.379504   -0.362052
N        0.223012    1.376738    0.397379
C        0.077219    1.850553    1.801753
H        0.412542    1.068118    2.485485
H        0.653198    2.766789    1.988110
H       -0.976834    2.063373    1.996851
C       -0.237904    2.417923   -0.555999
H       -0.085339    2.067257   -1.578828
H       -1.303961    2.591248   -0.394563
H        0.283284    3.374375   -0.420276
C        2.758107   -2.432756   -0.486039
H        3.428163   -3.256914   -0.688882
Pd      -1.103947   -0.601180    0.203872
C       -3.154768    0.408851    0.307071
C       -3.518226    0.816993   -1.116635
H       -2.544946    1.151764    0.835424
H       -4.044369    0.300890    0.926621
H       -4.097405    0.017895   -1.595862
H       -2.618073    0.946297   -1.729337
C       -4.347585    2.113980   -1.138539
H       -5.277373    1.999044   -0.570208
H       -3.795926    2.957223   -0.705658
H       -4.613146    2.381296   -2.166640
C       -3.195128   -1.681677    0.534537
C       -2.038299   -2.431656    0.168150
H       -4.023917   -1.650537   -0.165043
H       -3.487979   -1.689313    1.580251
H       -1.980614   -2.838451   -0.841071
H       -1.546784   -3.027048    0.936765

42
Pd-D-t_155, G=-859.256854 a.u., freq(imag)=i347.70
C        2.392580    2.336177    0.108290
C        1.493783    1.286233    0.127433
C        1.968101   -0.037960   -0.078661
C        3.365170   -0.254561   -0.303313
C        4.251840    0.851536   -0.316777
C        3.771510    2.124170   -0.115008
H        2.043633    3.351273    0.268802
C        3.809874   -1.584342   -0.508893
H        5.309528    0.675638   -0.489226
H        4.445228    2.974848   -0.124176
C        2.902764   -2.617296   -0.489701
C        1.544051   -2.323412   -0.263627
H        4.866318   -1.770297   -0.680962
H        3.205452   -3.646931   -0.644620
H        0.813117   -3.123124   -0.247630
N        1.085950   -1.092942   -0.063928
N        0.065997    1.505574    0.371406
C       -0.140696    2.008470    1.758810
H        0.334115    2.987068    1.906549
H       -1.211636    2.113760    1.950884
H        0.280021    1.294905    2.469908
C       -0.497562    2.467239   -0.611267
H       -1.575183    2.549166   -0.453913
H       -0.061886    3.468307   -0.501238
H       -0.308608    2.104246   -1.623388
Pd      -0.948960   -0.582701    0.230579
C       -3.110306    0.201438    0.297631
C       -3.514207    0.487729   -1.144294
H       -2.591103    1.033055    0.784378
H       -3.981322    0.020315    0.926367
H       -3.985930   -0.400297   -1.583045
H       -2.634370    0.699875   -1.762936
C       -4.500468    1.667323   -1.228559
H       -5.411450    1.463686   -0.654667
H       -4.061591    2.593434   -0.838683
H       -4.791730    1.847816   -2.268502
C       -2.928639   -1.871352    0.631150
C       -1.702052   -2.500508    0.275905
H       -3.764956   -1.957563   -0.054352
H       -3.204500   -1.859175    1.681442
H       -1.616207   -2.942259   -0.716939
H       -1.142862   -3.007228    1.062287

32
Pd-D-t_156, G=-761.216020 a.u., freq(imag)=i343.44
C       -3.355880   -1.545556    0.402408
C       -1.980186   -1.064861    0.199362
C       -4.385887   -0.662127    0.339416
C       -1.842560    0.358531   -0.056227
C       -2.948648    1.271313   -0.118263
C       -4.202905    0.773396    0.076128
C       -2.324891    2.562752   -0.395377
H       -2.823457    3.514870   -0.516663
C       -0.981894    2.320453   -0.469809
H       -5.402508   -1.013361    0.487762
H       -5.086596    1.405196    0.043484
H       -0.178425    3.018441   -0.660000
N       -0.686779    0.954818   -0.259102
H       -3.507680   -2.601765    0.597047
O       -0.970226   -1.798340    0.234473
Pd       0.902721   -0.688377   -0.128021
C        2.776627    0.593455   -0.454014
C        2.882773    1.357694    0.861383
H        2.077152    1.024811   -1.181631
H        3.734025    0.575360   -0.971983
H        3.536465    0.814746    1.554789
H        1.906943    1.437848    1.354222
C        3.454732    2.767914    0.624528
H        4.454532    2.722326    0.178702
H        2.815392    3.355295   -0.044815
H        3.533925    3.308755    1.573035
C        3.201916   -1.410784   -0.347748
C        2.139128   -2.298061    0.014048
H        3.957364   -1.196100    0.402859
H        3.584155   -1.493473   -1.361100
H        2.070523   -2.641508    1.047130
H        1.778325   -3.007840   -0.730928

34
Pd-D-t_157, G=-800.168692 a.u., freq(imag)=i350.97
C       -3.585710    2.276334   -0.219048
C       -2.216073    2.236012   -0.339262
C       -1.316104    1.119640   -0.236215
C       -4.539408    1.253451    0.040336
C       -1.770669   -0.212978    0.026684
C       -4.316343   -0.089490    0.243564
C       -3.076602   -0.768648    0.241308
H       -4.020558    3.267261   -0.344232
H       -1.705401    3.174050   -0.543235
H       -5.574552    1.584308    0.081400
H       -5.193038   -0.708929    0.428380
C       -1.493493   -2.370079    0.360033
H       -0.944465   -3.297309    0.463147
C       -2.860714   -2.158012    0.452492
H       -3.621568   -2.902828    0.647516
O       -0.058470    1.323770   -0.384808
N       -0.837374   -1.203528    0.104160
Pd       1.087929   -0.530676   -0.186165
C        3.003232    0.682219   -0.452614
C        3.127432    1.434321    0.868979
H        2.338439    1.184237   -1.166046
H        3.970776    0.614967   -0.950024
H        3.702582    0.835968    1.589033
H        2.137252    1.593330    1.308007
C        3.819234    2.794947    0.676262
H        4.828474    2.675443    0.262743
H        3.248471    3.432857   -0.008195
H        3.908352    3.324375    1.631952
C        3.281413   -1.354324   -0.321028
C        2.193497   -2.236867    0.008608
H        4.028389   -1.168431    0.446624
H        3.698660   -1.451979   -1.319627
H        2.115798   -2.600506    1.033222
H        1.868913   -2.950348   -0.748304

34
Pd-D-t_158, G=-800.186276 a.u., freq(imag)=i353.96
C       -1.963092    2.577652   -0.317667
C       -1.159171    1.427677   -0.240508
C       -1.847434    0.179057   -0.001919
C       -3.269435    0.118695    0.150065
C       -4.021067    1.313038    0.062514
C       -3.358137    2.508198   -0.167845
H       -1.473125    3.529732   -0.497697
C       -3.835861   -1.160930    0.381421
H       -5.100578    1.277856    0.175559
H       -3.933525    3.428842   -0.236299
C       -3.030991   -2.276926    0.452146
C       -1.637986   -2.132613    0.291620
H       -4.913224   -1.247767    0.501894
H       -3.446040   -3.264124    0.628485
H       -0.975347   -2.989761    0.341533
N       -1.072981   -0.951374    0.073203
O        0.136647    1.443945   -0.369949
Pd       0.952443   -0.516059   -0.197454
C        3.020431    0.441479   -0.441423
C        3.227644    1.152137    0.892731
H        2.417751    1.029992   -1.142856
H        3.973723    0.269062   -0.941154
H        3.713972    0.475924    1.609613
H        2.260698    1.433735    1.320721
C        4.090801    2.414206    0.723029
H        5.080725    2.171429    0.316498
H        3.612209    3.127662    0.042766
H        4.237290    2.916401    1.686318
C        3.045177   -1.599955   -0.344656
C        1.854763   -2.347594   -0.030131
H        3.810404   -1.528338    0.424417
H        3.448915   -1.737088   -1.344316
H        1.739199   -2.720963    0.988177
H        1.458399   -3.010552   -0.799854

38
Pd-D-t_159, G=-839.814087 a.u., freq(imag)=i302.16
C       -3.980593    1.955041   -0.065827
C       -2.597637    2.076922   -0.198295
C       -1.610950    1.081812   -0.149621
C       -4.788593    0.832120    0.153344
C       -1.826571   -0.296012    0.047095
C       -4.388357   -0.489874    0.296287
C       -3.088265   -1.006409    0.252228
H       -4.517752    2.897161   -0.146254
H       -5.855860    1.023189    0.219008
H       -5.177248   -1.220586    0.462252
O       -0.288845    1.404086   -0.299193
N       -0.805702   -1.190365    0.074394
C       -1.350721   -2.425310    0.286670
H       -0.714927   -3.298491    0.346026
C       -2.727259   -2.366181    0.400892
H       -3.402536   -3.193570    0.570021
C        0.107772    2.770041   -0.523074
H       -0.181017    3.399216    0.323398
H        1.193362    2.748496   -0.605218
H       -0.322671    3.148773   -1.454264
H       -2.251809    3.090004   -0.361326
Pd       1.169880   -0.582180   -0.190713
C        3.139557    0.474157   -0.388300
C        3.322817    1.136009    0.972787
H        2.545546    1.051597   -1.113986
H        4.100050    0.321731   -0.877158
H        3.852479    0.450858    1.645833
H        2.356343    1.344967    1.448391
C        4.129575    2.443465    0.851517
H        5.123403    2.257588    0.429797
H        3.626148    3.174672    0.207904
H        4.262001    2.900564    1.837441
C        3.265096   -1.642001   -0.389273
C        2.094707   -2.405569   -0.096417
H        4.015992   -1.541266    0.388422
H        3.657442   -1.697720   -1.400018
H        1.959733   -2.789982    0.914090
H        1.664043   -3.016325   -0.888822

38
Pd-D-t_160, G=-839.798830 a.u., freq(imag)=i296.33
C       -4.055769    1.517430   -0.090650
C       -2.630954    1.578960   -0.176083
C       -1.699026    0.548660   -0.076624
C       -4.804745    0.398415    0.118986
C       -1.774857   -0.878379    0.135811
C       -4.339847   -0.943815    0.296830
C       -3.083156   -1.486072    0.307002
H       -4.576387    2.464493   -0.204770
H       -5.882718    0.526699    0.158222
H       -5.136651   -1.668273    0.450733
O       -0.440420    1.081774   -0.217520
N       -0.653947   -1.576888    0.169976
H       -3.061783   -2.556833    0.464566
C       -0.725223   -3.019766    0.412886
H        0.281012   -3.429456    0.456241
H       -1.216459   -3.245153    1.367928
H       -1.265180   -3.539079   -0.389695
C       -0.567393    2.437843   -0.407006
C       -1.871560    2.786824   -0.389951
H       -2.276024    3.781919   -0.511228
H        0.355220    2.983158   -0.529590
Pd       1.211784   -0.609859   -0.167043
C        2.930089    0.821010   -0.425298
C        3.039332    1.489015    0.939793
H        2.208859    1.282818   -1.115350
H        3.882187    0.853357   -0.951472
H        3.730239    0.920913    1.574437
H        2.074897    1.492584    1.462009
C        3.554365    2.935548    0.805307
H        4.543382    2.963146    0.335131
H        2.880099    3.552543    0.199107
H        3.636819    3.401674    1.792390
C        3.469130   -1.241310   -0.475392
C        2.481677   -2.215324   -0.146388
H        4.218364   -0.998057    0.271588
H        3.816085   -1.204137   -1.503407
H        2.472433   -2.627621    0.862358
H        2.142176   -2.891376   -0.930217

38
Pd-D-t_161, G=-839.847094 a.u., freq(imag)=i299.18
C       -2.315827    2.445410   -0.180434
C       -1.442604    1.377261   -0.149082
C       -1.935518    0.050845    0.035771
C       -3.343843   -0.139887    0.193195
C       -4.217578    0.977423    0.157396
C       -3.707504    2.239010   -0.026971
H       -1.953338    3.455715   -0.321580
C       -3.813110   -1.463149    0.381869
H       -5.284388    0.816825    0.277194
H       -4.368103    3.099447   -0.056457
C       -2.920844   -2.509489    0.408896
C       -1.550525   -2.237393    0.242972
H       -4.878866   -1.634371    0.504174
H       -3.246341   -3.533762    0.552895
H       -0.831963   -3.048166    0.259160
N       -1.065732   -1.012786    0.061153
C        0.459091    2.817753   -0.492193
H        0.226377    3.460947    0.361687
H        1.538002    2.698625   -0.575199
H        0.063263    3.248895   -1.416575
O       -0.076329    1.500353   -0.285905
Pd       1.005149   -0.588625   -0.203987
C        3.089931    0.250404   -0.383402
C        3.333573    0.863852    0.990548
H        2.574622    0.897557   -1.106930
H        4.031544   -0.008059   -0.863970
H        3.748762    0.104279    1.664104
H        2.396011    1.200256    1.449320
C        4.318277    2.046442    0.902662
H        5.285904    1.727089    0.500337
H        3.937083    2.847500    0.258572
H        4.490210    2.470176    1.897318
C        2.993622   -1.870689   -0.425960
C        1.744749   -2.497628   -0.148313
H        3.748400   -1.863215    0.354247
H        3.379402   -1.946394   -1.437870
H        1.570795   -2.887233    0.854815
H        1.255189   -3.043651   -0.954411

36
Pd-D-t_162, G=-1067.248951 a.u., freq(imag)=i319.75
C       -3.652860   -0.667511    0.250724
C       -2.219938   -0.554690    0.123644
C       -4.441303    0.450237    0.173573
C       -1.690160    0.772095   -0.080907
C       -2.537537    1.938644   -0.160992
C       -3.893888    1.769016   -0.033526
C       -1.626273    3.040529   -0.371835
H       -1.879492    4.085611   -0.483209
C       -0.374682    2.487397   -0.401292
H       -5.517805    0.351155    0.270113
H       -4.575835    2.613774   -0.085459
H        0.573696    2.989310   -0.538325
N       -0.409234    1.096024   -0.222342
H       -4.107745   -1.639803    0.405964
C       -1.650941   -3.440213    0.412164
H       -2.723981   -3.440054    0.616849
H       -1.455539   -4.034616   -0.487983
H       -1.124058   -3.912725    1.248237
P       -0.996807   -1.743185    0.171997
Pd       1.018246   -0.628007   -0.158832
C        2.825231    0.799991   -0.451859
C        2.926369    1.463589    0.914490
H        2.123211    1.268208   -1.148609
H        3.786812    0.782044   -0.959148
H        3.532335    0.843732    1.586978
H        1.939779    1.557863    1.382071
C        3.576962    2.856625    0.799242
H        4.587928    2.789810    0.382245
H        2.992425    3.524741    0.156519
H        3.649642    3.321834    1.787703
C        3.307713   -1.292314   -0.468012
C        2.313593   -2.257936   -0.137130
H        4.055208   -1.052112    0.281030
H        3.657590   -1.265934   -1.495133
H        2.306058   -2.670393    0.871078
H        1.983488   -2.941263   -0.917897

42
Pd-D-t_163, G=-1145.858638 a.u., freq(imag)=i377.56
C        4.194298    1.700796   -0.063707
C        2.814660    1.876900    0.072479
C        1.781831    0.929381    0.064766
C        4.937381    0.529171   -0.251502
C        1.929526   -0.453324   -0.086746
C        4.477619   -0.781310   -0.350147
C        3.160846   -1.245085   -0.281528
H        4.779139    2.616769   -0.018290
H        2.508809    2.911953    0.204156
H        6.013076    0.661314   -0.331555
H        5.236668   -1.546798   -0.498687
N        0.864609   -1.309556   -0.077595
C        1.353382   -2.567979   -0.255781
H        0.681301   -3.414931   -0.284277
C        0.032075    2.477382    1.822988
H        0.280364    1.828183    2.667417
H        0.742699    3.309245    1.785488
H       -0.970349    2.886274    1.989511
C       -0.190847    2.766411   -1.054984
H       -0.085078    2.301797   -2.039491
H       -1.199316    3.186637   -0.980633
H        0.532576    3.582885   -0.962745
C        2.735088   -2.583138   -0.384491
H        3.361912   -3.451587   -0.534111
P        0.015663    1.485897    0.262754
Pd      -1.130329   -0.664823    0.193620
C       -3.332957    0.133536    0.364503
C       -3.640572    0.659164   -1.033442
H       -2.836080    0.858563    1.014607
H       -4.252147   -0.114603    0.892328
H       -4.080955   -0.140248   -1.642681
H       -2.722850    0.961211   -1.551041
C       -4.618093    1.847127   -0.980370
H       -5.565716    1.560994   -0.510252
H       -4.203126    2.685809   -0.408245
H       -4.840698    2.207726   -1.990253
C       -3.182198   -1.936186    0.478272
C       -1.940808   -2.576694    0.186848
H       -3.963209   -1.982927   -0.274496
H       -3.540246   -2.001589    1.501413
H       -1.794854   -2.992316   -0.809959
H       -1.441395   -3.110967    0.994165

42
Pd-D-t_164, G=-1145.895477 a.u., freq(imag)=i380.86
C        2.647003    2.220863    0.084215
C        1.678462    1.230591    0.070754
C        2.073022   -0.131129   -0.082652
C        3.464250   -0.437527   -0.233274
C        4.418624    0.612405   -0.209941
C        4.020024    1.919272   -0.051145
H        2.354108    3.261024    0.199637
C        3.847481   -1.790119   -0.405482
H        5.469945    0.362762   -0.321790
H        4.751754    2.720572   -0.033340
C        2.882969   -2.767913   -0.426017
C        1.535234   -2.394361   -0.262239
H        4.899522   -2.035454   -0.521632
H        3.130251   -3.815109   -0.560398
H        0.768479   -3.158114   -0.270881
N        1.127334   -1.140595   -0.090894
C       -0.461632    2.797870   -1.133973
H       -0.288875    2.323693   -2.104233
H       -1.511050    3.105822   -1.081106
H        0.167644    3.690449   -1.055120
P       -0.111838    1.589917    0.220135
C       -0.270353    2.611146    1.751516
H        0.336847    3.520923    1.702747
H       -1.317976    2.901551    1.885306
H        0.036779    2.020907    2.619411
Pd      -0.978271   -0.668106    0.205654
C       -3.258218   -0.075250    0.380313
C       -3.624772    0.341359   -1.039432
H       -2.822772    0.723530    0.984485
H       -4.143941   -0.380246    0.935005
H       -3.993196   -0.527571   -1.599123
H       -2.744078    0.700403   -1.583788
C       -4.709968    1.433363   -1.034583
H       -5.622086    1.085244   -0.536878
H       -4.370750    2.337071   -0.514124
H       -4.974277    1.715871   -2.059085
C       -2.917759   -2.108128    0.600922
C       -1.631392   -2.642695    0.298426
H       -3.712103   -2.266517   -0.122028
H       -3.238785   -2.153086    1.637489
H       -1.481074   -3.090526   -0.684210
H       -1.065516   -3.093417    1.113367

32
Pd-D-t_165, G=-1084.199796 a.u., freq(imag)=i330.31
C       -3.561123   -1.213953    0.334078
C       -2.143960   -0.915879    0.180097
C       -4.485269   -0.214289    0.241466
C       -1.809047    0.451166   -0.064607
C       -2.790093    1.494149   -0.160867
C       -4.111192    1.169660   -0.010200
C       -2.017451    2.699301   -0.413742
H       -2.397697    3.703066   -0.547578
C       -0.703588    2.300504   -0.446890
H       -5.539491   -0.444837    0.357006
H       -4.895929    1.918913   -0.073392
H        0.177100    2.906616   -0.609356
N       -0.576341    0.927320   -0.233440
H       -3.860043   -2.239736    0.521540
S       -0.941825   -2.079416    0.275624
Pd       0.976233   -0.673081   -0.122487
C        2.728734    0.788350   -0.473738
C        2.804366    1.518381    0.861359
H        2.006254    1.198740   -1.188073
H        3.687596    0.807148   -0.987002
H        3.464895    0.972813    1.546369
H        1.823031    1.561042    1.348408
C        3.347512    2.948472    0.673789
H        4.352676    2.937643    0.238210
H        2.704196    3.543302    0.014759
H        3.404105    3.461532    1.639317
C        3.293252   -1.254353   -0.414517
C        2.324008   -2.235607   -0.048924
H        4.036404   -0.972252    0.324796
H        3.646468   -1.261907   -1.441053
H        2.321343   -2.610914    0.974487
H        2.009083   -2.955440   -0.803783

34
Pd-D-t_166, G=-1123.142863 a.u., freq(imag)=i384.03
C       -4.024443    2.026291   -0.083383
C       -2.655947    2.152126   -0.224547
C       -1.625449    1.169774   -0.175830
C       -4.832019    0.889503    0.154722
C       -1.869045   -0.211159    0.043423
C       -4.425315   -0.418760    0.308258
C       -3.112193   -0.927626    0.262374
H       -4.574250    2.962264   -0.169535
H       -2.293924    3.161430   -0.402555
H       -5.900898    1.077239    0.224310
H       -5.206465   -1.156343    0.486701
C       -1.365398   -2.339802    0.305846
H       -0.718765   -3.204637    0.371708
C       -2.744126   -2.286049    0.426058
H       -3.415257   -3.115091    0.608873
N       -0.838887   -1.104233    0.076909
S        0.003517    1.712227   -0.396002
Pd       1.113022   -0.477864   -0.200368
C        3.237856    0.457044   -0.421297
C        3.494211    1.123731    0.927094
H        2.677976    1.088898   -1.117721
H        4.179949    0.251728   -0.929792
H        3.963463    0.405964    1.614416
H        2.549047    1.423657    1.390931
C        4.406952    2.354125    0.785677
H        5.377972    2.083492    0.352227
H        3.950710    3.112489    0.138950
H        4.592100    2.815793    1.762576
C        3.215944   -1.602127   -0.358889
C        2.023950   -2.330135   -0.037350
H        3.989801   -1.542947    0.402010
H        3.602907   -1.727827   -1.366467
H        1.898550   -2.692687    0.982592
H        1.594142   -2.969285   -0.807557

34
Pd-D-t_167, G=-1123.165511 a.u., freq(imag)=i388.36
C       -2.484951    2.471215   -0.200010
C       -1.522435    1.461109   -0.170921
C       -1.980335    0.116931    0.029395
C       -3.381362   -0.150119    0.198694
C       -4.310953    0.916951    0.160198
C       -3.856403    2.204497   -0.038064
H       -2.153220    3.493890   -0.351998
C       -3.784567   -1.491990    0.401435
H       -5.368246    0.702657    0.287651
H       -4.562038    3.030693   -0.069701
C       -2.845157   -2.495232    0.432463
C       -1.489857   -2.159417    0.256072
H       -4.841599   -1.711192    0.531764
H       -3.120397   -3.533308    0.587399
H       -0.731612   -2.932015    0.274705
N       -1.066562   -0.914589    0.060663
S        0.178799    1.822697   -0.362377
Pd       0.985700   -0.460867   -0.212798
C        3.200454    0.283571   -0.417333
C        3.517269    0.884836    0.948635
H        2.691312    0.978241   -1.091034
H        4.118473    0.012670   -0.939080
H        3.912546    0.107055    1.617151
H        2.604391    1.265531    1.416584
C        4.547125    2.022272    0.836629
H        5.487826    1.668878    0.395640
H        4.167444    2.837513    0.210233
H        4.774881    2.438556    1.824835
C        3.005133   -1.757039   -0.412059
C        1.757328   -2.389768   -0.103173
H        3.785048   -1.788137    0.344380
H        3.375412   -1.890528   -1.424957
H        1.612868   -2.773562    0.907173
H        1.282148   -2.974987   -0.890412

38
Pd-D-t_168, G=-1162.798334 a.u., freq(imag)=i340.37
C        4.121439    1.826985   -0.295212
C        2.743995    2.003949   -0.148735
C        1.729251    1.043128   -0.048168
C        4.871912    0.650496   -0.405500
C        1.869802   -0.347165   -0.103303
C        4.419982   -0.666268   -0.398341
C        3.108602   -1.133063   -0.271599
H        4.695043    2.749630   -0.342325
H        2.412557    3.038446   -0.118634
H        5.944400    0.783968   -0.517909
H        5.181520   -1.436205   -0.504333
C        1.320709   -2.472021   -0.098287
H        0.657969   -3.325226   -0.043723
C        2.697605   -2.480836   -0.261038
H        3.333960   -3.349887   -0.357063
N        0.819772   -1.207775   -0.001521
S        0.042609    1.682521    0.114793
C        0.093356    2.368469    1.822191
H       -0.909921    2.750108    2.027871
H        0.350667    1.590297    2.542162
H        0.804919    3.195018    1.870465
Pd      -1.172630   -0.553845    0.186301
C       -3.279165    0.383790    0.220744
C       -3.471383    0.882306   -1.206617
H       -2.769743    1.092025    0.883926
H       -4.239035    0.202319    0.700545
H       -3.938857    0.096317   -1.812885
H       -2.510014    1.106230   -1.682453
C       -4.360591    2.139571   -1.235776
H       -5.348427    1.938630   -0.806110
H       -3.909064    2.964287   -0.672360
H       -4.504845    2.478956   -2.266734
C       -3.259408   -1.709825    0.421161
C       -2.038514   -2.422061    0.227702
H       -3.993957   -1.734917   -0.377678
H       -3.677891   -1.705278    1.422996
H       -1.857827   -2.888840   -0.740303
H       -1.606168   -2.939651    1.083328

38
Pd-D-t_169, G=-1162.834783 a.u., freq(imag)=i341.78
C       -2.505543   -2.347355   -0.272810
C       -1.581999   -1.341589   -0.054056
C       -1.977676    0.026053   -0.114721
C       -3.357534    0.320445   -0.363881
C       -4.279664   -0.739559   -0.567211
C       -3.862475   -2.049303   -0.528897
H       -2.181030   -3.383351   -0.247153
C       -3.760286    1.677939   -0.399311
H       -5.320274   -0.494172   -0.758808
H       -4.566123   -2.858511   -0.694611
C       -2.827940    2.667439   -0.198295
C       -1.487117    2.299830    0.020537
H       -4.803377    1.918616   -0.584635
H       -3.095316    3.718166   -0.212772
H       -0.739238    3.069632    0.164057
N       -1.060371    1.040636    0.057944
S        0.120289   -1.782906    0.296773
C        0.023281   -2.178828    2.093678
H       -0.609046   -3.057553    2.235377
H        1.040484   -2.410613    2.419916
H       -0.364282   -1.328759    2.657087
Pd       1.040549    0.552493    0.208368
C        3.232302   -0.206803    0.139851
C        3.379687   -0.713429   -1.289056
H        2.821587   -0.938800    0.842237
H        4.199211    0.064715    0.559053
H        3.745133    0.095665   -1.933751
H        2.414063   -1.025494   -1.701756
C        4.366202   -1.894977   -1.350089
H        5.357087   -1.606548   -0.981618
H        4.015032   -2.742003   -0.749968
H        4.478868   -2.240647   -2.382861
C        3.054810    1.878077    0.310910
C        1.770678    2.481235    0.174834
H        3.740972    1.948486   -0.527240
H        3.525075    1.926826    1.288343
H        1.503529    2.917939   -0.787537
H        1.350000    2.978704    1.048837

32
Pd-D-t_170, G=-1146.437796 a.u., freq(imag)=i327.30
C       -2.979079    2.117225   -0.171174
C       -1.873920    1.286838   -0.160842
C       -1.988540   -0.084611    0.054342
C       -3.282342   -0.659676    0.274440
C       -4.411430    0.180227    0.264844
C       -4.253109    1.543915    0.044400
H       -5.404082   -0.231938    0.429075
H       -5.122590    2.195384    0.036075
C       -1.672074   -2.231314    0.347286
H       -1.111280   -3.153962    0.430779
N       -1.016493   -1.046158    0.100176
C       -3.037947   -2.055965    0.460808
H       -3.770999   -2.828191    0.654197
H       -2.870201    3.183159   -0.340449
Cl      -0.223115    1.930045   -0.419035
Pd       0.950700   -0.516230   -0.196915
C        3.022169    0.378087   -0.422171
C        3.296269    1.035798    0.925012
H        2.482925    1.020669   -1.130842
H        3.953654    0.119836   -0.924497
H        3.792295    0.318810    1.592727
H        2.359981    1.319988    1.418189
C        4.186376    2.282592    0.770280
H        5.150225    2.029588    0.312447
H        3.704137    3.039604    0.141135
H        4.385937    2.737241    1.747066
C        2.930489   -1.745404   -0.361478
C        1.705753   -2.410624   -0.040798
H        3.696472   -1.688877    0.406407
H        3.312356   -1.865469   -1.370961
H        1.543471   -2.753347    0.979909
H        1.218195   -3.006109   -0.810483

32
Pd-D-t_171, G=-786.072263 a.u., freq(imag)=i311.33
C       -2.627910    2.269593   -0.271273
C       -1.632663    1.320725   -0.229320
C       -1.901972   -0.020664    0.010555
C       -3.243791   -0.454931    0.226971
C       -4.275107    0.507832    0.186600
C       -3.962386    1.839763   -0.058326
H       -5.309801    0.214430    0.345830
H       -4.755458    2.581749   -0.089558
C       -1.792355   -2.180355    0.343411
H       -1.324329   -3.151852    0.446926
N       -1.025033   -1.070984    0.080320
C       -3.137463   -1.865955    0.440396
H       -3.943326   -2.560787    0.637855
H       -2.390281    3.310880   -0.461614
F       -0.294065    1.660241   -0.426893
Pd       0.930697   -0.539467   -0.189051
C        2.875462    0.545656   -0.447551
C        2.969231    1.368067    0.832662
H        2.288684    1.028209   -1.244586
H        3.863604    0.376525   -0.873602
H        3.494149    0.791939    1.605886
H        1.971082    1.588627    1.227854
C        3.715978    2.692722    0.589437
H        4.735477    2.514612    0.226905
H        3.196850    3.309648   -0.152798
H        3.783892    3.271062    1.517475
C        3.010527   -1.548720   -0.216396
C        1.846871   -2.335097    0.085405
H        3.722575   -1.370785    0.584891
H        3.462983   -1.694523   -1.192989
H        1.675419   -2.649519    1.113774
H        1.471696   -3.021811   -0.671542

40
Pd-D-t_172, G=-820.729423 a.u., freq(imag)=i378.24
C       -3.438532   -0.744676    0.333143
C       -2.077738   -0.529795    0.141708
C       -1.630212    0.767911   -0.093698
C       -2.514033    1.889227   -0.147233
C       -3.888169    1.652498    0.049113
C       -4.329834    0.352833    0.284400
H       -3.831142   -1.741006    0.518671
H       -4.604720    2.470341    0.019094
H       -5.390074    0.167317    0.436318
C       -0.370330    2.498858   -0.484623
H        0.544836    3.051838   -0.669744
C       -1.030522   -2.276985    1.479821
H       -0.234627   -3.025769    1.491868
H       -0.849147   -1.539243    2.263154
H       -1.990758   -2.773629    1.671858
N       -0.333731    1.140100   -0.297686
N       -1.044234   -1.588730    0.162919
C       -1.295167   -2.574630   -0.920833
H       -0.503282   -3.327933   -0.920744
H       -2.262633   -3.073735   -0.777554
H       -1.302513   -2.052918   -1.879158
C       -1.660282    3.006762   -0.404624
H       -1.948689    4.044092   -0.516581
Pd       0.908466   -0.576746   -0.183365
C        2.829152    0.700165   -0.455088
C        2.980280    1.408610    0.888193
H        2.141403    1.205960   -1.138984
H        3.782991    0.668633   -0.981931
H        3.531040    0.767525    1.590483
H        1.996193    1.587450    1.332069
C        3.728039    2.745052    0.740652
H        4.734037    2.597137    0.328327
H        3.190481    3.429279    0.073857
H        3.832507    3.240901    1.712476
C        3.171156   -1.315494   -0.398847
C        2.125450   -2.236872   -0.054399
H        3.941295   -1.127420    0.345146
H        3.554723   -1.376616   -1.413965
H        2.108290   -2.627601    0.963839
H        1.820542   -2.954651   -0.816465

34
Pd-D-t_173, G=-800.168692 a.u., freq(imag)=i350.97
C       -3.585710    2.276334   -0.219048
C       -2.216073    2.236012   -0.339262
C       -1.316104    1.119640   -0.236216
C       -4.539408    1.253451    0.040336
C       -1.770669   -0.212978    0.026684
C       -4.316343   -0.089490    0.243564
C       -3.076602   -0.768648    0.241308
H       -4.020558    3.267261   -0.344232
H       -1.705401    3.174050   -0.543235
H       -5.574552    1.584308    0.081400
H       -5.193038   -0.708929    0.428380
C       -1.493493   -2.370079    0.360033
H       -0.944465   -3.297309    0.463147
C       -2.860714   -2.158012    0.452492
H       -3.621568   -2.902828    0.647516
O       -0.058470    1.323770   -0.384808
N       -0.837374   -1.203528    0.104160
Pd       1.087929   -0.530676   -0.186165
C        3.003232    0.682219   -0.452614
C        3.127432    1.434321    0.868979
H        2.338439    1.184237   -1.166047
H        3.970776    0.614967   -0.950024
H        3.702581    0.835968    1.589033
H        2.137251    1.593330    1.308006
C        3.819234    2.794947    0.676262
H        4.828474    2.675443    0.262743
H        3.248472    3.432857   -0.008195
H        3.908351    3.324375    1.631952
C        3.281413   -1.354324   -0.321028
C        2.193497   -2.236867    0.008608
H        4.028388   -1.168430    0.446624
H        3.698661   -1.451979   -1.319627
H        2.115797   -2.600506    1.033222
H        1.868913   -2.950348   -0.748304

36
Pd-D-t_174, G=-801.322776 a.u., freq(imag)=i330.78
C       -2.695119    2.135277   -0.141135
C       -1.663100    1.210727   -0.140256
C       -1.950183   -0.141504    0.060612
C       -3.278190   -0.606335    0.270249
C       -4.325502    0.341345    0.268579
C       -4.024174    1.679997    0.065126
H       -5.356021    0.031228    0.423754
H       -4.823795    2.416235    0.061572
C       -1.799940   -2.311562    0.317676
H       -1.315214   -3.278099    0.385368
N       -1.056714   -1.178913    0.089460
O       -0.302093    1.486026   -0.323054
C       -3.149576   -2.022099    0.434246
H       -3.943042   -2.735962    0.614146
C        0.061804    2.834876   -0.581586
H        1.145728    2.850194   -0.711670
H       -0.422116    3.199907   -1.495326
H       -0.213235    3.480914    0.260705
H       -2.511603    3.193098   -0.294143
Pd       0.887445   -0.621488   -0.195245
C        2.916636    0.355301   -0.400491
C        3.159616    1.000878    0.960224
H        2.344523    0.984388   -1.097354
H        3.861395    0.160954   -0.907958
H        3.628981    0.272695    1.635011
H        2.209944    1.283211    1.429126
C        4.067450    2.239576    0.853669
H        5.044471    1.980378    0.428323
H        3.621212    3.010857    0.214463
H        4.237047    2.682393    1.841598
C        2.911447   -1.754301   -0.382083
C        1.714647   -2.479937   -0.072858
H        3.677946   -1.688223    0.385076
H        3.298400   -1.844676   -1.393000
H        1.573176   -2.852737    0.940461
H        1.258600   -3.087562   -0.852490

36
Pd-D-t_175, G=-801.305331 a.u., freq(imag)=i324.30
C       -2.857508    1.515629   -0.173016
C       -1.819862    0.606711    0.008415
C       -1.930755   -0.779112    0.242276
C       -3.280046   -1.215845    0.259259
C       -4.353966   -0.321906    0.083636
C       -4.185258    1.042509   -0.132764
H       -3.497484   -2.266066    0.418460
H       -5.362268   -0.729103    0.115032
H       -5.032285    1.706392   -0.271658
C       -0.986124   -2.941287    0.667953
H       -0.032610   -3.404157    0.932880
H       -1.683317   -3.134604    1.498992
H       -1.384251   -3.469128   -0.218235
C       -0.873422    2.581793   -0.308808
H       -0.013603    3.228833   -0.393060
N       -0.803934   -1.521170    0.457838
O       -0.593209    1.247963   -0.074380
C       -2.209049    2.795842   -0.375270
H       -2.686670    3.751174   -0.546858
Pd       0.946697   -0.602389   -0.137394
C        2.700077    0.789021   -0.500997
C        3.068450    1.301189    0.886380
H        1.909088    1.371103   -0.992991
H        3.556650    0.838094   -1.173528
H        3.798082    0.623151    1.349293
H        2.190582    1.302765    1.542716
C        3.665665    2.719201    0.831128
H        4.571167    2.745872    0.212996
H        2.952092    3.436291    0.407827
H        3.932462    3.067707    1.835343
C        3.058758   -1.283426   -0.809010
C        2.098239   -2.266191   -0.402690
H        3.935991   -1.143144   -0.183399
H        3.248654   -1.179022   -1.873554
H        2.232143   -2.760996    0.558397
H        1.619520   -2.875551   -1.167331

40
Pd-D-t_176, G=-1107.382625 a.u., freq(imag)=i351.53
C       -3.598855   -0.283456    0.280178
C       -2.210373   -0.260240    0.122799
C       -1.583367    0.976943   -0.096285
C       -2.315924    2.205337   -0.165128
C       -3.710720    2.147734   -0.002679
C       -4.333697    0.917632    0.216228
H       -4.123318   -1.221118    0.451480
H       -4.310539    3.054447   -0.046417
H       -5.412988    0.881001    0.340847
C       -0.111398    2.546748   -0.451971
H        0.867121    2.985221   -0.613494
C       -1.279280   -2.539794    1.745818
H       -0.613350   -3.407878    1.791014
H       -1.040591   -1.870144    2.576523
H       -2.315600   -2.879060    1.850363
N       -0.243145    1.190722   -0.270628
C       -1.589275   -2.866213   -1.107604
H       -0.926425   -3.737852   -1.098947
H       -2.615193   -3.195991   -0.910933
H       -1.549483   -2.403805   -2.097593
C       -1.327210    3.210268   -0.398142
H       -1.482726    4.275535   -0.510928
P       -1.037584   -1.634492    0.153755
Pd       0.999639   -0.557709   -0.197030
C        2.913445    0.754026   -0.463994
C        3.078819    1.424148    0.895573
H        2.253381    1.298075   -1.144768
H        3.872215    0.672741   -0.975410
H        3.598794    0.745182    1.586150
H        2.098825    1.628115    1.338811
C        3.879406    2.735026    0.794862
H        4.881886    2.559284    0.385078
H        3.375650    3.459605    0.144352
H        3.995516    3.197740    1.781940
C        3.212854   -1.353461   -0.431499
C        2.171145   -2.282795   -0.115984
H        3.966467   -1.157321    0.325693
H        3.596569   -1.368838   -1.447342
H        2.142241   -2.699857    0.890019
H        1.850525   -2.969553   -0.898021

34
Pd-D-t_177, G=-1123.142863 a.u., freq(imag)=i384.03
C       -4.024443    2.026291   -0.083383
C       -2.655947    2.152126   -0.224547
C       -1.625449    1.169774   -0.175830
C       -4.832019    0.889503    0.154722
C       -1.869045   -0.211159    0.043423
C       -4.425315   -0.418760    0.308258
C       -3.112193   -0.927626    0.262374
H       -4.574250    2.962264   -0.169535
H       -2.293924    3.161430   -0.402555
H       -5.900898    1.077239    0.224310
H       -5.206465   -1.156343    0.486701
C       -1.365398   -2.339802    0.305846
H       -0.718765   -3.204637    0.371708
C       -2.744126   -2.286049    0.426058
H       -3.415257   -3.115091    0.608873
N       -0.838887   -1.104233    0.076909
S        0.003517    1.712227   -0.396002
Pd       1.113022   -0.477864   -0.200368
C        3.237856    0.457044   -0.421297
C        3.494211    1.123732    0.927094
H        2.677976    1.088898   -1.117721
H        4.179949    0.251728   -0.929792
H        3.963463    0.405965    1.614416
H        2.549047    1.423657    1.390930
C        4.406952    2.354125    0.785677
H        5.377972    2.083492    0.352227
H        3.950710    3.112489    0.138950
H        4.592100    2.815793    1.762576
C        3.215944   -1.602127   -0.358889
C        2.023950   -2.330135   -0.037349
H        3.989801   -1.542947    0.402010
H        3.602907   -1.727827   -1.366467
H        1.898550   -2.692687    0.982592
H        1.594142   -2.969285   -0.807557

36
Pd-D-t_178, G=-1124.318362 a.u., freq(imag)=i368.28
C       -2.918864   -2.011113   -0.306379
C       -1.819507   -1.181279   -0.100393
C       -1.991999    0.207080   -0.135470
C       -3.275607    0.797021   -0.364067
C       -4.375128   -0.058339   -0.554169
C       -4.189904   -1.439789   -0.525379
H       -5.367836    0.350437   -0.729288
H       -5.040514   -2.098148   -0.680746
C       -1.693155    2.376625   -0.099940
H       -1.143837    3.306045   -0.013781
N       -1.038184    1.172548    0.026852
C       -3.046495    2.208619   -0.331616
H       -3.777661    2.996243   -0.459665
H       -2.799266   -3.091025   -0.300559
S       -0.155703   -1.776916    0.198035
C       -0.232338   -2.194764    1.989259
H        0.777920   -2.462403    2.312559
H       -0.592443   -1.336155    2.558555
H       -0.896770   -3.049800    2.132151
Pd       0.922824    0.561442    0.196969
C        3.071351   -0.299208    0.209057
C        3.288001   -0.788433   -1.218956
H        2.593825   -1.044602    0.854506
H        4.025670   -0.085758    0.690142
H        3.697811    0.026148   -1.831499
H        2.334779   -1.068447   -1.680161
C        4.249688   -1.988674   -1.269703
H        5.228732   -1.733143   -0.846061
H        3.852049   -2.840150   -0.705029
H        4.405958   -2.317825   -2.303364
C        2.941784    1.787398    0.386804
C        1.696651    2.467893    0.207394
H        3.669024    1.838323   -0.418565
H        3.378085    1.811452    1.381353
H        1.480260    2.920289   -0.759151
H        1.255986    2.976802    1.062857

40
Pd-D-t_179, G=-840.992797 a.u., freq(imag)=i302.83
C       -2.699997    1.732776   -0.132409
C       -1.733403    0.718037   -0.094010
C       -2.006024   -0.623963    0.131444
C       -3.352678   -0.944888    0.329567
C       -4.348003    0.047681    0.298649
C       -4.042951    1.387450    0.069707
H       -3.646685   -1.973845    0.509865
H       -5.380523   -0.246244    0.457892
H       -4.824658    2.139739    0.048804
C       -1.124480   -2.602514   -0.958162
H       -0.305718   -3.324204   -0.950026
H       -2.070152   -3.141625   -0.828411
H       -1.139268   -2.078391   -1.915203
C       -0.663058    2.616520   -0.490226
H        0.239132    3.178290   -0.674284
N       -0.918747   -1.613652    0.144082
C       -0.885794   -2.322501    1.459099
H       -1.821508   -2.864706    1.637732
H       -0.062126   -3.038503    1.458143
H       -0.735627   -1.594299    2.257910
O       -0.481366    1.244651   -0.311148
C       -1.966610    2.953636   -0.392478
H       -2.371335    3.951079   -0.492542
Pd       1.031292   -0.567218   -0.174426
C        2.799450    0.821294   -0.436464
C        2.863622    1.551540    0.898218
H        2.104974    1.248475   -1.172859
H        3.769870    0.816769   -0.928689
H        3.514271    1.003441    1.590423
H        1.876878    1.603620    1.372815
C        3.416907    2.978349    0.711537
H        4.427298    2.961114    0.288763
H        2.784545    3.574525    0.043294
H        3.463319    3.493632    1.676188
C        3.303193   -1.234466   -0.367632
C        2.285818   -2.179629   -0.038882
H        4.026968   -0.975431    0.399043
H        3.694516   -1.253810   -1.380196
H        2.239138   -2.553439    0.983852
H        1.983453   -2.891733   -0.806042

34
Pd-D-t_180, G=-820.396170 a.u., freq(imag)=i334.76
C       -3.617946    2.304153   -0.253183
C       -2.251879    2.228925   -0.344639
C       -1.369581    1.092223   -0.221074
C       -4.606162    1.299978   -0.008782
C       -1.910233   -0.215308    0.039198
C       -4.429490   -0.040682    0.203089
C       -3.187673   -0.738923    0.225211
H       -4.026318    3.302861   -0.390346
H       -1.711735    3.151227   -0.541365
H       -5.631409    1.659273    0.009086
H       -5.316655   -0.644990    0.372411
C       -1.682311   -2.401931    0.388688
H       -1.080210   -3.291295    0.492009
C       -3.009650   -2.153137    0.448989
H       -3.791559   -2.877244    0.630832
O       -0.121016    1.250023   -0.342036
O       -0.989523   -1.239177    0.140373
Pd       1.179636   -0.540041   -0.173196
C        3.101957    0.698528   -0.447228
C        3.222005    1.422096    0.888904
H        2.381041    1.150864   -1.140409
H        4.048140    0.702492   -0.987211
H        3.893897    0.868757    1.556484
H        2.250933    1.482439    1.391838
C        3.771050    2.844606    0.674306
H        4.761599    2.824350    0.205945
H        3.104770    3.437108    0.037945
H        3.864711    3.360302    1.635444
C        3.470008   -1.270041   -0.383126
C        2.396563   -2.156801   -0.025287
H        4.239980   -1.100848    0.365041
H        3.850496   -1.365219   -1.396393
H        2.344945   -2.514060    1.004983
H        2.058477   -2.873025   -0.776367

32
Pd-D-t_181, G=-781.906221 a.u., freq(imag)=i368.59
C       -2.162773   -2.166158    0.421601
C       -3.422506   -1.671952    0.460849
C       -3.342581   -0.244844    0.205698
C       -1.988274    0.015199    0.026361
C       -4.237998    0.836931    0.106697
C       -1.371700    1.248130   -0.245816
C       -2.304531    2.306337   -0.338100
C       -3.684625    2.089735   -0.164860
H       -5.307731    0.706361    0.234260
H       -1.742252   -3.151240    0.550556
H       -4.315089   -2.253432    0.649923
H       -4.349239    2.946849   -0.248114
O       -1.245467   -1.158767    0.155618
O       -0.067560    1.343384   -0.384932
H       -1.928822    3.303883   -0.547325
Pd       0.873315   -0.563649   -0.169023
C        2.875782    0.532800   -0.462572
C        3.054554    1.279771    0.856460
H        2.180469    1.040263   -1.142018
H        3.817187    0.470708   -1.009448
H        3.637200    0.671300    1.561640
H        2.079130    1.465653    1.315471
C        3.768932    2.623041    0.632068
H        4.762321    2.480626    0.188213
H        3.187706    3.268212   -0.035891
H        3.898335    3.153996    1.581891
C        3.094673   -1.437682   -0.342522
C        1.975032   -2.270154    0.028391
H        3.879271   -1.307631    0.399601
H        3.478872   -1.586089   -1.348708
H        1.912814   -2.614144    1.062237
H        1.617640   -2.991318   -0.708269

32
Pd-D-t_182, G=-1166.678379 a.u., freq(imag)=i318.23
C       -0.900428    2.340545   -0.444141
C       -2.214240    2.646236   -0.414995
C       -2.930040    1.413016   -0.162582
C       -1.937536    0.428206   -0.056865
C       -4.274319    1.039670   -0.017333
C       -2.234972   -0.902584    0.184651
C       -3.564051   -1.277947    0.329328
C       -4.570518   -0.299159    0.226269
H       -5.067544    1.776005   -0.093238
H       -0.004891    2.922078   -0.595998
H       -2.638963    3.630505   -0.554984
H       -5.604217   -0.608398    0.341366
O       -0.688835    0.975788   -0.225799
H       -3.821049   -2.314404    0.519117
Cl      -0.922625   -2.090090    0.305704
Pd       1.110541   -0.658324   -0.142953
C        2.797124    0.831040   -0.446780
C        2.842405    1.552196    0.893778
H        2.032251    1.186675   -1.152888
H        3.738608    0.930841   -0.983714
H        3.572931    1.067578    1.552026
H        1.876303    1.503395    1.409616
C        3.242636    3.027625    0.693431
H        4.231641    3.112682    0.230414
H        2.526651    3.560666    0.057120
H        3.277245    3.539751    1.660034
C        3.451559   -1.137616   -0.422651
C        2.506287   -2.147392   -0.064223
H        4.190279   -0.852715    0.320855
H        3.809499   -1.140265   -1.447958
H        2.500433   -2.519675    0.960796
H        2.207786   -2.869579   -0.824595

32
Pd-D-t_183, G=-806.308515 a.u., freq(imag)=i327.01
C       -1.116368    2.317631   -0.467825
C       -2.452825    2.495911   -0.395731
C       -3.042780    1.201196   -0.118833
C       -1.956082    0.323036   -0.046395
C       -4.336648    0.688855    0.072300
C       -2.115404   -1.025878    0.204922
C       -3.378844   -1.547558    0.395108
C       -4.483707   -0.673271    0.325544
H       -5.205283    1.336876    0.023957
H       -0.285834    2.980998   -0.651277
H       -2.971592    3.435788   -0.523590
H       -5.476250   -1.085107    0.475175
O       -0.767238    0.979537   -0.255343
H       -3.507014   -2.606226    0.592497
F       -0.982658   -1.821640    0.257430
Pd       1.016901   -0.682949   -0.136710
C        2.848016    0.634690   -0.441603
C        2.929489    1.394046    0.876902
H        2.114094    1.022389   -1.165061
H        3.795542    0.663866   -0.977767
H        3.635945    0.895081    1.550444
H        1.962161    1.409336    1.392600
C        3.398466    2.840770    0.627090
H        4.389036    2.863816    0.160086
H        2.704865    3.384371   -0.024492
H        3.460883    3.381720    1.576411
C        3.341696   -1.340024   -0.347707
C        2.296811   -2.247535    0.018378
H        4.092173   -1.110958    0.403967
H        3.723705   -1.420472   -1.361465
H        2.230146   -2.581098    1.055498
H        1.950911   -2.967451   -0.725354

36
Pd-D-t_184, G=-821.572824 a.u., freq(imag)=i318.97
C       -0.825842    2.514079   -0.404810
C       -2.145745    2.795130   -0.358945
C       -2.840327    1.543961   -0.133468
C       -1.834806    0.577717   -0.059481
C       -4.177672    1.138615    0.011457
C       -2.069493   -0.776802    0.148841
C       -3.396251   -1.172193    0.291083
C       -4.428413   -0.212191    0.220961
H       -4.990635    1.854894   -0.038849
H        0.058332    3.115150   -0.548061
H       -2.587030    3.775665   -0.471081
H       -5.451916   -0.554299    0.335820
O       -0.592104    1.149952   -0.222414
O       -0.956697   -1.609058    0.196039
H       -3.654011   -2.211440    0.455069
C       -1.187441   -3.011977    0.439387
H       -1.687732   -3.144247    1.402669
H       -1.788869   -3.437147   -0.368992
H       -0.207162   -3.483504    0.462413
Pd       1.022959   -0.610013   -0.169254
C        2.833570    0.731403   -0.434919
C        2.936584    1.424101    0.918262
H        2.104970    1.167578   -1.133799
H        3.781120    0.767688   -0.969829
H        3.629606    0.873772    1.565642
H        1.970201    1.439328    1.435128
C        3.445629    2.868223    0.742423
H        4.436396    2.887862    0.275532
H        2.768124    3.463732    0.119647
H        3.522488    3.359366    1.717470
C        3.318106   -1.269329   -0.447459
C        2.284987   -2.201311   -0.114296
H        4.076605   -1.069016    0.303827
H        3.683839   -1.287831   -1.469918
H        2.250617   -2.596150    0.902334
H        1.942035   -2.884485   -0.892568

38
Pd-D-t_185, G=-1126.384881 a.u., freq(imag)=i369.90
C       -4.082809    1.898029    0.308261
C       -2.742549    2.018272    0.043182
C       -1.727965    1.020801   -0.184427
C       -4.917892    0.741410    0.440714
C       -2.049005   -0.365371   -0.013984
C       -4.549301   -0.571283    0.399145
C       -3.223880   -1.078465    0.220613
H       -4.608628    2.843174    0.422823
H       -2.388528    3.042127   -0.023699
H       -5.972326    0.946820    0.604131
H       -5.325638   -1.319863    0.533325
C       -1.524317   -2.540951    0.080776
H       -0.811335   -3.348706    0.041162
C       -2.858554   -2.472080    0.268680
H       -3.530009   -3.303807    0.430281
O       -1.004506   -1.274236   -0.092210
P       -0.113834    1.415430   -0.719990
C        0.113315    3.248031   -0.525355
H        1.156101    3.472006   -0.770002
H       -0.514989    3.811298   -1.222494
H       -0.079401    3.588709    0.497236
Pd       1.227388   -0.601998   -0.232600
C        3.426629    0.240528   -0.242178
C        3.524031    0.955548    1.098969
H        2.925403    0.808790   -1.030812
H        4.413310    0.017813   -0.646236
H        3.935224    0.278185    1.857442
H        2.533052    1.256874    1.454643
C        4.431492    2.194459    0.980734
H        5.445256    1.918767    0.669242
H        4.038859    2.913190    0.252384
H        4.504015    2.702811    1.947669
C        3.385456   -1.778915   -0.122607
C        2.130945   -2.424754    0.104907
H        4.075637   -1.727941    0.714928
H        3.858689   -1.969999   -1.081646
H        1.872368   -2.714141    1.124505
H        1.743089   -3.073301   -0.682314

40
Pd-D-t_186, G=-1127.626236 a.u., freq(imag)=i381.00
C        3.434125   -0.915935   -0.283667
C        2.168807   -0.340174   -0.115298
C        1.914502    1.018091    0.042197
C        3.050755    1.841394    0.025095
C        4.339079    1.305641   -0.140535
C        4.548168   -0.064646   -0.295899
H        2.940624    2.915810    0.141888
H        5.190852    1.978455   -0.147298
H        5.550882   -0.460325   -0.423073
C       -0.091892    2.806264   -1.083209
H       -1.103257    3.217354   -0.998759
H        0.627221    3.627937   -1.004530
H        0.011762    2.336140   -2.065181
C        1.878766   -2.539460   -0.310443
H        1.250815   -3.415316   -0.346150
C        0.153150    2.548193    1.793603
H        0.859970    3.382625    1.743444
H       -0.852126    2.952098    1.954152
H        0.411292    1.912635    2.645256
O        1.200621   -1.330640   -0.129870
C        3.209715   -2.341033   -0.407133
H        3.954026   -3.111889   -0.550933
P        0.173799    1.545630    0.241701
Pd      -0.968892   -0.672124    0.187298
C       -3.217502    0.013491    0.391360
C       -3.544969    0.543603   -0.998942
H       -2.689630    0.720753    1.036375
H       -4.123790   -0.232930    0.942754
H       -3.996107   -0.250789   -1.605972
H       -2.636111    0.854382   -1.525745
C       -4.523064    1.729591   -0.910181
H       -5.462768    1.436152   -0.429081
H       -4.098072    2.561483   -0.336374
H       -4.761395    2.100424   -1.912358
C       -3.021495   -2.004082    0.495707
C       -1.754625   -2.579928    0.174507
H       -3.813446   -2.099990   -0.241648
H       -3.353471   -2.107703    1.524889
H       -1.599994   -2.967835   -0.833426
H       -1.211341   -3.097159    0.966525

34
Pd-D-t_187, G=-1143.364129 a.u., freq(imag)=i357.88
C       -4.063459    2.051109   -0.117728
C       -2.695171    2.149697   -0.230098
C       -1.666731    1.150918   -0.164256
C       -4.904406    0.923866    0.102234
C       -2.004245   -0.213886    0.053000
C       -4.535512   -0.386352    0.261933
C       -3.212468   -0.904740    0.240154
H       -4.592599    2.996262   -0.213405
H       -2.308690    3.150895   -0.399316
H       -5.968857    1.137014    0.148447
H       -5.325128   -1.115516    0.422582
C       -1.522595   -2.377562    0.328116
H       -0.818039   -3.191710    0.394244
C       -2.867399   -2.291627    0.413986
H       -3.556751   -3.107292    0.581785
O       -0.975455   -1.134656    0.109645
S       -0.050949    1.670011   -0.351873
Pd       1.208372   -0.481295   -0.185153
C        3.342262    0.458533   -0.423446
C        3.564537    1.135835    0.923220
H        2.727819    1.027731   -1.128665
H        4.285051    0.303492   -0.946729
H        4.117792    0.464839    1.591972
H        2.612340    1.356564    1.416758
C        4.360897    2.441017    0.737969
H        5.339372    2.251075    0.282386
H        3.822045    3.152389    0.102508
H        4.529170    2.919215    1.708307
C        3.397108   -1.553430   -0.384402
C        2.203445   -2.269775   -0.046168
H        4.177130   -1.509171    0.370794
H        3.765620   -1.688503   -1.397458
H        2.086438   -2.621314    0.980507
H        1.763420   -2.910925   -0.811981

32
Pd-D-t_188, G=-1104.910904 a.u., freq(imag)=i326.84
C       -0.848973    2.323799   -0.476140
C       -2.164031    2.636157   -0.426804
C       -2.879846    1.407085   -0.156178
C       -1.897874    0.414320   -0.060380
C       -4.223816    1.037767    0.014215
C       -2.116875   -0.938668    0.193055
C       -3.472493   -1.271655    0.358118
C       -4.490622   -0.306156    0.269820
H       -5.023407    1.769143   -0.050898
H        0.044150    2.904848   -0.646537
H       -2.584663    3.622972   -0.565047
H       -5.520285   -0.626557    0.406583
O       -0.643515    0.971958   -0.256660
H       -3.732394   -2.306806    0.559194
S       -0.799981   -2.113215    0.301374
Pd       1.039728   -0.675782   -0.148286
C        2.682428    0.867244   -0.459828
C        2.775470    1.587155    0.880132
H        1.931255    1.287376   -1.142517
H        3.628075    0.923668   -0.998561
H        3.468307    1.049303    1.540843
H        1.805212    1.585795    1.390080
C        3.264734    3.038221    0.717912
H        4.256237    3.073662    0.250897
H        2.581925    3.624224    0.090564
H        3.332424    3.536208    1.691805
C        3.292288   -1.188254   -0.406037
C        2.377475   -2.226982   -0.041085
H        4.024794   -0.870850    0.330595
H        3.648853   -1.174385   -1.431734
H        2.384945   -2.600764    0.981022
H        2.087723   -2.956275   -0.794645

36
Pd-D-t_189, G=-1144.574496 a.u., freq(imag)=i299.22
C        0.785320    2.386362    0.903361
C        2.051611    2.785854    0.659177
C        2.759005    1.636646    0.135400
C        1.819237    0.597087    0.113003
C        4.060958    1.372013   -0.315408
C        2.097434   -0.691708   -0.328985
C        3.396075   -0.932751   -0.788034
C        4.360782    0.089874   -0.772329
H        4.818453    2.149285   -0.315106
H       -0.086931    2.883622    1.297566
H        2.447708    3.777152    0.830156
H        5.360633   -0.129523   -1.132754
O        0.603101    1.041138    0.578223
H        3.658110   -1.917672   -1.162244
S        0.831698   -1.961501   -0.324528
C        1.163103   -2.805071    1.281473
H        0.400993   -3.579453    1.396714
H        2.149919   -3.269356    1.229981
H        1.112960   -2.097809    2.110085
Pd      -1.149624   -0.603673    0.065989
C       -2.802361    0.907685    0.374190
C       -2.641521    1.824402   -0.829501
H       -2.160201    1.141811    1.235687
H       -3.820843    0.924619    0.755807
H       -3.259110    1.459944   -1.659049
H       -1.606496    1.834249   -1.191083
C       -3.071257    3.262879   -0.476150
H       -4.119416    3.298324   -0.160247
H       -2.461787    3.680865    0.333285
H       -2.959207    3.912859   -1.349737
C       -3.468807   -1.074109   -0.084078
C       -2.507048   -2.064703   -0.441854
H       -4.060282   -0.626369   -0.876578
H       -3.981837   -1.194883    0.864913
H       -2.347475   -2.289292   -1.495732
H       -2.349648   -2.901248    0.237934

38
Pd-D-t_190, G=-836.019441 a.u., freq(imag)=i285.80
C       -3.431334    0.696231    0.287247
C       -3.823396   -0.595064    0.378471
C       -1.579065   -0.626778    0.084526
H       -4.804447   -1.020972    0.521379
N       -2.683121   -1.385425    0.255649
N       -2.049649    0.665542    0.107255
C       -2.715899   -2.848985    0.291899
H       -3.707144   -3.165632    0.618596
H       -2.518862   -3.258332   -0.701478
H       -1.974126   -3.218634    0.999575
H       -4.008081    1.604289    0.339452
C       -1.173548    1.765995   -0.031567
C       -1.625268    3.085168   -0.012598
N        0.120642    1.438067   -0.180906
C       -0.686035    4.103793   -0.152882
H       -2.675972    3.318504    0.106969
C        1.014106    2.430604   -0.313586
C        0.660639    3.775434   -0.305313
H       -1.007306    5.140460   -0.142282
H        2.049609    2.129073   -0.428836
H        1.422692    4.538584   -0.415801
Pd       0.450291   -0.812431   -0.200367
C        2.708604   -0.567510   -0.435772
C        3.170644   -0.139426    0.953091
H        2.436872    0.251818   -1.110845
H        3.500431   -1.107338   -0.951029
H        3.303039   -1.026884    1.585036
H        2.412168    0.475273    1.452620
C        4.503795    0.631241    0.897315
H        5.295955    0.019694    0.451141
H        4.418720    1.548343    0.301841
H        4.824993    0.915612    1.904949
C        1.945959   -2.611311   -0.549216
C        0.587010   -2.887540   -0.243510
H        2.700303   -2.830909    0.198919
H        2.270140   -2.723682   -1.578704
H        0.351281   -3.271054    0.747535
H       -0.056024   -3.244777   -1.044783

40
Pd-D-t_191, G=-912.233461 a.u., freq(imag)=i294.39
C       -3.094553   -0.764322    0.216403
C       -2.970494   -2.124689    0.323157
C       -0.857798   -1.312862    0.066681
H       -3.718189   -2.890489    0.457162
N       -1.616065   -2.423232    0.233548
N       -1.779195   -0.302510    0.060685
C       -1.099529   -3.792785    0.274159
H       -1.818019   -4.425077    0.797886
H       -0.954037   -4.173372   -0.740517
H       -0.153536   -3.805372    0.812890
C       -1.461577    1.041852   -0.075902
C       -2.509445    1.982733   -0.059624
N       -0.161359    1.329561   -0.213916
C       -2.125046    3.327678   -0.202532
C        0.169996    2.621240   -0.346884
C       -0.779649    3.646951   -0.346311
H       -2.881824    4.106796   -0.199298
H        1.227641    2.839142   -0.455286
H       -0.457739    4.676424   -0.457245
C       -3.873856    1.518226    0.098678
H       -4.669843    2.255835    0.108417
C       -4.158719    0.195813    0.232755
H       -5.178136   -0.153840    0.352155
Pd       1.075310   -0.627650   -0.197248
C        3.025969    0.538648   -0.413000
C        3.253905    1.119436    0.978006
H        2.430097    1.167164   -1.084785
H        3.973100    0.387897   -0.926962
H        3.753005    0.374849    1.611193
H        2.302159    1.348295    1.472202
C        4.125567    2.389031    0.925516
H        5.105926    2.178211    0.483873
H        3.655988    3.179595    0.327727
H        4.288252    2.784392    1.933757
C        3.187463   -1.628710   -0.522107
C        2.065617   -2.449374   -0.218813
H        3.961625   -1.515214    0.229478
H        3.535903   -1.604071   -1.549600
H        2.006277   -2.889571    0.775365
H        1.636336   -3.049612   -1.018304

36
Pd-D-t_192, G=-797.488503 a.u., freq(imag)=i341.86
C       -3.365542    1.081828    0.290712
C       -1.021725    1.952505   -0.060157
C       -1.092336    3.338190   -0.089834
C       -3.864298   -0.180743    0.395229
C       -1.630829   -0.361369    0.083675
H       -4.873168   -0.530793    0.548805
N       -2.790773   -1.051412    0.270400
N       -2.003249    0.949748    0.101692
C       -2.907905   -2.502022    0.292130
H       -3.895650   -2.769839    0.673396
H       -2.787954   -2.917406   -0.713086
H       -2.145710   -2.925959    0.947055
C        1.027817    2.606018   -0.369006
H        2.097485    2.520437   -0.515168
C        0.248725    3.757820   -0.291534
H        0.600082    4.779161   -0.368669
H       -3.851216    2.043020    0.339664
H       -1.971005    3.961637    0.016049
N        0.245733    1.494076   -0.225640
Pd       0.375358   -0.653476   -0.207091
C        2.680737   -0.531213   -0.444517
C        3.164734   -0.103140    0.937418
H        2.419989    0.309666   -1.093087
H        3.460574   -1.081828   -0.970553
H        3.242703   -0.980458    1.595313
H        2.435992    0.569673    1.400492
C        4.536245    0.592542    0.875010
H        5.299325   -0.067803    0.443966
H        4.493620    1.498894    0.259606
H        4.871951    0.885595    1.876820
C        1.832773   -2.478317   -0.501348
C        0.458082   -2.731857   -0.195358
H        2.577739   -2.739264    0.244946
H        2.152460   -2.651630   -1.524844
H        0.220635   -3.112409    0.797507
H       -0.175160   -3.119137   -0.991691

38
Pd-D-t_193, G=-873.697105 a.u., freq(imag)=i339.22
C       -3.181208   -0.199032    0.213950
C       -1.279800    1.252072   -0.114655
C       -2.070201    2.403634   -0.124419
C       -3.478840    2.223208    0.044478
C       -4.022966    0.963953    0.209837
C       -3.287522   -1.574176    0.345686
C       -1.064601   -1.129030    0.061219
H       -4.144861    3.082859    0.045304
H       -5.091903    0.833586    0.338142
H       -4.146577   -2.208073    0.496803
N       -1.999912   -2.099970    0.252469
N       -1.811477    0.004006    0.045069
C       -1.717973   -3.525783    0.312053
H       -2.242889   -3.971801    1.161940
H       -2.041793   -4.022946   -0.608713
H       -0.645911   -3.665146    0.439382
C        0.138820    2.819674   -0.399538
H        1.108309    3.281253   -0.542896
C       -1.099452    3.445940   -0.317087
H       -1.281665    4.510776   -0.385666
N        0.030441    1.439649   -0.272073
Pd       0.943424   -0.616025   -0.210770
C        3.030163    0.347379   -0.419486
C        3.292217    0.945619    0.957543
H        2.485174    1.018878   -1.088772
H        3.966515    0.109558   -0.923371
H        3.712972    0.180998    1.625646
H        2.352408    1.275116    1.411747
C        4.268278    2.133788    0.883182
H        5.234598    1.831281    0.460681
H        3.866325    2.937735    0.255458
H        4.452428    2.549790    1.880631
C        2.957319   -1.787089   -0.447955
C        1.758576   -2.516050   -0.166105
H        3.723143   -1.746794    0.321025
H        3.344675   -1.842234   -1.460925
H        1.640707   -2.943512    0.829018
H        1.320624   -3.104628   -0.970468

35
Pd-D-t_194, G=-780.287929 a.u., freq(imag)=i363.48
C       -2.291809   -0.292785    0.160267
C       -3.572217   -0.830230    0.378721
C       -3.411167   -2.221135    0.465150
C       -2.042294   -2.478459    0.296631
N       -1.371026   -1.320825    0.113317
H       -4.499295   -0.276999    0.463791
H       -4.185155   -2.959958    0.629848
H       -1.526435   -3.430163    0.300237
C       -1.824324    1.051477   -0.006514
C       -2.669102    2.185052    0.018557
N       -0.478323    1.211826   -0.198343
C       -2.135996    3.449408   -0.149437
H       -3.733757    2.044001    0.170728
C        0.020747    2.445846   -0.359704
C       -0.754017    3.596407   -0.344547
H       -2.784670    4.321250   -0.130339
H        1.096333    2.508500   -0.506762
H       -0.294848    4.569635   -0.479913
Pd       0.571765   -0.750672   -0.196253
C        2.687121    0.134718   -0.433406
C        2.995639    0.725758    0.940676
H        2.137442    0.813477   -1.095830
H        3.614082   -0.075117   -0.967641
H        3.402920   -0.057442    1.594491
H        2.076910    1.074977    1.424718
C        4.007932    1.882023    0.862182
H        4.956249    1.550435    0.421600
H        3.628100    2.706801    0.246910
H        4.222697    2.282245    1.859813
C        2.601823   -1.941322   -0.481470
C        1.388894   -2.634826   -0.170165
H        3.392761   -1.941044    0.264040
H        2.961711   -2.015789   -1.503960
H        1.266998   -3.047166    0.830663
H        0.904842   -3.205346   -0.961232

35
Pd-D-t_195, G=-800.541231 a.u., freq(imag)=i298.70
C        0.450220    2.834613   -0.353606
C       -0.562225    3.740562   -0.345086
C       -1.772415    3.000493   -0.175951
C       -1.428507    1.678088   -0.090162
O       -0.055798    1.567457   -0.198203
H        1.522109    2.906186   -0.448845
H       -0.464371    4.811935   -0.446692
H       -2.770916    3.410934   -0.128276
C       -2.182013    0.448199    0.082534
C       -3.575177    0.487697    0.252122
N       -1.510779   -0.734693    0.078166
C       -4.281793   -0.694630    0.418147
H       -4.087738    1.442852    0.254830
C       -2.208637   -1.875943    0.244843
C       -3.585230   -1.905584    0.416411
H       -5.359032   -0.673656    0.549710
H       -1.633668   -2.793709    0.238467
H       -4.092885   -2.854875    0.545527
Pd       0.616605   -0.702693   -0.202235
C        2.812252   -0.227536   -0.391006
C        3.164242    0.298091    0.995039
H        2.398123    0.517833   -1.085304
H        3.692935   -0.621945   -0.893874
H        3.496687   -0.530855    1.631472
H        2.290821    0.738160    1.490905
C        4.288027    1.349944    0.910218
H        5.196316    0.926509    0.467895
H        3.991543    2.213230    0.302774
H        4.538609    1.715634    1.911051
C        2.352101   -2.292820   -0.495375
C        1.014181   -2.707947   -0.224061
H        3.100899   -2.445750    0.275731
H        2.712502   -2.402271   -1.513583
H        0.782527   -3.098529    0.767080
H        0.433395   -3.133952   -1.041997

37
Pd-D-t_196, G=-876.732972 a.u., freq(imag)=i296.21
C       -4.000656    1.627515   -0.027859
C       -2.614199    1.807637   -0.159078
C       -1.613700    0.812852   -0.113390
C       -4.703393    0.442289    0.177575
C       -1.688899   -0.565296    0.061593
C       -4.223929   -0.869804    0.305548
C       -2.911390   -1.341921    0.259082
H       -4.599235    2.532856   -0.095010
H       -5.782191    0.549278    0.249662
H       -4.985276   -1.631163    0.463114
O       -0.383942    1.390966   -0.279460
N       -0.612169   -1.381456    0.075166
C       -1.088358   -2.655709    0.274953
H       -0.400582   -3.489449    0.323527
C       -0.590672    2.752528   -0.433795
C       -1.903807    3.051546   -0.369468
H       -2.344542    4.034599   -0.458048
H        0.302228    3.341314   -0.576178
C       -2.463555   -2.683957    0.391484
H       -3.083168   -3.555361    0.551740
Pd       1.315359   -0.597331   -0.193082
C        3.162467    0.645097   -0.385268
C        3.280698    1.303165    0.983134
H        2.494389    1.161775   -1.093955
H        4.127560    0.600303   -0.886205
H        3.933768    0.701877    1.627048
H        2.308008    1.354012    1.488299
C        3.862487    2.725027    0.857193
H        4.858267    2.708051    0.401112
H        3.223359    3.369857    0.242528
H        3.951963    3.185718    1.846170
C        3.493477   -1.451488   -0.414571
C        2.402571   -2.331215   -0.134500
H        4.231581   -1.292090    0.365671
H        3.887896   -1.454191   -1.426053
H        2.304278   -2.743019    0.869349
H        2.027053   -2.964272   -0.937301

33
Pd-D-t_197, G=-762.018334 a.u., freq(imag)=i329.06
C       -0.016390    2.793974   -0.392592
C       -1.114306    3.586681   -0.313994
C       -2.242681    2.731649   -0.090022
C       -1.776683    1.442924   -0.041407
O       -0.397014    1.473570   -0.227045
H        1.036552    2.965650   -0.547178
H       -1.126705    4.664416   -0.404940
H       -3.274350    3.032520    0.020015
C       -2.341068    0.137104    0.145539
C       -3.663068   -0.259968    0.371983
N       -1.526193   -0.979731    0.117415
C       -3.646213   -1.664930    0.484419
H       -4.522754    0.394260    0.445560
C       -2.320166   -2.065218    0.323201
H       -4.494029   -2.314345    0.662364
H       -1.902917   -3.063610    0.345435
Pd       0.479765   -0.705405   -0.194345
C        2.621168   -0.013129   -0.432728
C        2.960986    0.585409    0.928738
H        2.134577    0.692762   -1.120732
H        3.526793   -0.331882   -0.948099
H        3.352281   -0.199422    1.589561
H        2.061412    0.977495    1.416723
C        4.006467    1.709172    0.810512
H        4.937742    1.340996    0.363519
H        3.640321    2.532493    0.185447
H        4.245607    2.121095    1.797316
C        2.326949   -2.103703   -0.439924
C        1.042603   -2.661926   -0.134357
H        3.100139   -2.158531    0.321388
H        2.691163   -2.225844   -1.455884
H        0.858970   -3.038274    0.870960
H        0.499898   -3.179809   -0.923334

23
Pd-E-c_031, G=-960.916810 a.u.
C       -3.478837    0.889127    0.297175
H       -4.355538    1.521126    0.356040
C       -3.502928   -0.393082    0.625098
H       -4.364405   -0.945368    0.977715
F       -2.384550   -1.182871    0.545544
Cl      -2.039556    1.709886   -0.266715
Pd      -0.360211   -0.301534   -0.185724
C        0.960940   -1.865382   -0.132628
C        1.920229   -0.869577   -0.611053
H        0.578388   -2.611047   -0.831492
H        1.028021   -2.196803    0.905473
H        1.269698    0.172579   -0.719354
H        2.187691   -0.996286   -1.665494
C        3.093371   -0.454521    0.288156
H        2.744108   -0.361848    1.323927
H        3.807105   -1.289268    0.266904
C        3.789199    0.836220   -0.161394
H        3.066812    1.665591   -0.133115
H        4.104893    0.733653   -1.208416
C        5.000704    1.180772    0.710634
H        5.756747    0.388451    0.671017
H        5.471855    2.107416    0.369545
H        4.711654    1.318789    1.758884

23
Pd-E-c_032, G=-899.156510 a.u.
C       -3.173370    1.089620    0.267277
H       -4.012152    1.779911    0.339705
C       -3.412974   -0.161008    0.652009
H       -4.314555   -0.618781    1.031850
F       -2.380479   -1.119953    0.589465
S       -1.664638    1.751781   -0.342222
Pd      -0.437266   -0.317520   -0.176997
C        0.850632   -1.982609   -0.120038
C        1.768888   -0.971037   -0.607564
H        0.476081   -2.730724   -0.817072
H        0.953021   -2.319993    0.911141
H        1.097096    0.128123   -0.748069
H        2.039913   -1.075937   -1.662626
C        2.930371   -0.509781    0.277461
H        2.582432   -0.438631    1.315361
H        3.687323   -1.306539    0.251224
C        3.566314    0.816794   -0.155233
H        2.806943    1.609767   -0.116563
H        3.884347    0.742694   -1.204789
C        4.762913    1.209818    0.716799
H        5.554720    0.452006    0.672537
H        5.193459    2.161774    0.388408
H        4.467470    1.322551    1.766848

27
Pd-E-c_033, G=-938.812773 a.u.
C        3.262257    0.403183   -0.702538
H        4.184205    0.920270   -0.952247
C        3.244752   -0.922777   -0.731200
H        4.062290   -1.587950   -0.979574
F        2.107579   -1.637320   -0.432279
S        1.826049    1.412108   -0.391777
C        2.336119    2.298339    1.139617
H        1.506325    2.959547    1.399834
H        2.532615    1.597383    1.951288
H        3.221235    2.899529    0.920967
Pd       0.224451   -0.422044    0.168474
C       -1.188260   -1.885129    0.584356
C       -2.046447   -0.734162    0.814143
H       -0.807340   -2.443262    1.440120
H       -1.325830   -2.466636   -0.328567
H       -1.301361    0.271420    0.631551
H       -2.264876   -0.548721    1.870926
C       -3.221403   -0.452581   -0.129242
H       -2.919643   -0.668420   -1.161515
H       -4.003100   -1.179480    0.130745
C       -3.782297    0.970848   -0.021079
H       -2.995155    1.691328   -0.288786
H       -4.051890    1.177139    1.023723
C       -5.003398    1.188152   -0.920252
H       -5.820397    0.509060   -0.651242
H       -5.377359    2.212132   -0.826183
H       -4.757399    1.017616   -1.974712

27
Pd-E-c_034, G=-570.767779 a.u.
C       -3.135700    0.910869    0.324889
H       -3.990411    1.582991    0.431040
C       -3.294670   -0.538343    0.630150
H       -4.271086   -0.915920    0.960484
N       -1.976505    1.299842   -0.055481
O       -2.348258   -1.315457    0.516764
C       -1.744464    2.701500   -0.373123
H       -0.939351    3.070098    0.271475
H       -1.390995    2.764079   -1.407924
H       -2.639770    3.318934   -0.244864
Pd      -0.497913   -0.374720   -0.154137
C        0.841772   -1.914278   -0.251431
C        1.770363   -0.858759   -0.673428
H        0.478750   -2.621403   -0.997927
H        0.960610   -2.335085    0.748254
H        1.113392    0.183538   -0.695085
H        2.026430   -0.905194   -1.736948
C        2.958902   -0.502943    0.230103
H        2.627141   -0.483498    1.275779
H        3.675914   -1.330141    0.142487
C        3.645320    0.818169   -0.136858
H        2.920994    1.641318   -0.042414
H        3.946969    0.790367   -1.192792
C        4.867807    1.108518    0.739710
H        5.625552    0.323683    0.635568
H        5.332358    2.058505    0.458202
H        4.593119    1.171209    1.799135

31
Pd-E-c_035, G=-876.794825 a.u.
C       -3.158274    0.759837    0.380157
H       -4.125256    1.222655    0.557517
C       -3.065342   -0.687199    0.503135
H       -3.968803   -1.238587    0.777271
N       -1.969781   -1.343227    0.304573
C       -2.090237    3.390198   -0.134287
H       -1.443360    3.922361    0.571757
H       -1.844668    3.740920   -1.142781
H       -3.136779    3.614945    0.086756
C       -1.969314   -2.796500    0.454406
H       -1.661600   -3.257169   -0.489207
H       -1.245646   -3.079844    1.224777
H       -2.959773   -3.172580    0.733688
P       -1.755946    1.586548   -0.022956
Pd      -0.201491   -0.273547   -0.231005
C        1.160908   -1.813190   -0.446714
C        2.092367   -0.711232   -0.755404
H        0.839175   -2.457110   -1.264712
H        1.287622   -2.327061    0.506681
H        1.466515    0.324975   -0.702065
H        2.377185   -0.680914   -1.812547
C        3.271679   -0.464819    0.198509
H        2.913487   -0.510814    1.234975
H        3.967451   -1.304107    0.068372
C        4.004607    0.858801   -0.050885
H        3.301530    1.694232    0.084247
H        4.336121    0.899068   -1.097479
C        5.208976    1.047945    0.877012
H        5.946728    0.249605    0.737043
H        5.708848    2.001034    0.678275
H        4.905251    1.042899    1.930418

27
Pd-E-c_036, G=-893.747458 a.u.
C       -3.379090   -0.117367    0.531848
H       -4.417826   -0.294084    0.809053
C       -2.962940    1.260528    0.277414
H       -3.709971    2.052153    0.374723
N       -1.745720    1.515353   -0.051328
C       -1.343436    2.890700   -0.303379
H       -0.524746    3.142645    0.380147
H       -0.948923    2.954191   -1.323847
H       -2.165254    3.603823   -0.177734
S       -2.364922   -1.405492    0.420535
Pd      -0.399279   -0.254653   -0.197709
C        0.924890   -1.799762   -0.372038
C        1.918718   -0.750527   -0.722863
H        0.593342   -2.470911   -1.165208
H        1.043943   -2.294740    0.593453
H        1.362098    0.296921   -0.701479
H        2.208011   -0.790053   -1.778755
C        3.118105   -0.561375    0.221414
H        2.760252   -0.530057    1.258741
H        3.743212   -1.459418    0.132182
C        3.954234    0.685823   -0.088468
H        3.320456    1.580584    0.005521
H        4.285535    0.650423   -1.135263
C        5.172005    0.821894    0.831361
H        5.843165   -0.038552    0.730047
H        5.745972    1.721536    0.588575
H        4.871457    0.890486    1.883444

27
Pd-E-c_037, G=-955.931889 a.u.
C        3.431499    0.283650   -0.506644
H        4.420391    0.164609   -0.917141
C        2.729327    1.422758   -0.276369
H        3.312853    2.347235   -0.358019
N        1.421280    1.527745    0.015697
C        0.928616    2.820909    0.449731
H       -0.092697    2.984721    0.083709
H        0.903902    2.923096    1.547960
H        1.551895    3.641971    0.061100
Cl       2.528740   -1.269062   -0.387318
Pd       0.377500   -0.292241    0.183618
C       -0.885358   -1.927481    0.324503
C       -1.862078   -0.887095    0.703052
H       -0.548389   -2.608935    1.105635
H       -1.023505   -2.405846   -0.646152
H       -1.283952    0.184319    0.709048
H       -2.155696   -0.928968    1.757608
C       -3.055524   -0.639496   -0.229347
H       -2.698185   -0.620063   -1.266861
H       -3.725176   -1.506593   -0.143646
C       -3.834839    0.644408    0.078536
H       -3.160324    1.507369   -0.015222
H       -4.167815    0.625908    1.125996
C       -5.045229    0.839753   -0.840227
H       -5.755642    0.009681   -0.743491
H       -5.579486    1.765388   -0.599903
H       -4.739226    0.894592   -1.891937

27
Pd-E-c_038, G=-595.551511 a.u.
C        3.472775   -0.202794   -0.382181
H        4.427588   -0.544782   -0.746471
C        2.979491    1.045415   -0.232493
H        3.711966    1.858759   -0.252160
N        1.667226    1.350482   -0.086237
C        1.346428    2.683645    0.380597
H        0.344365    2.971655    0.042028
H        1.361328    2.774740    1.481647
H        2.054631    3.429919   -0.015359
F        2.517054   -1.260946   -0.358397
Pd       0.505704   -0.378985    0.088349
C       -0.807012   -1.992828    0.156984
C       -1.712024   -0.946220    0.641090
H       -0.446347   -2.729092    0.875298
H       -0.988008   -2.392978   -0.841416
H       -1.069290    0.122849    0.676391
H       -1.950191   -1.022079    1.707122
C       -2.928092   -0.566509   -0.212390
H       -2.623090   -0.518668   -1.265376
H       -3.651233   -1.390254   -0.131064
C       -3.599460    0.749188    0.198113
H       -2.872581    1.568649    0.107129
H       -3.877621    0.700033    1.260457
C       -4.839843    1.070211   -0.641962
H       -5.600193    0.285705   -0.544408
H       -5.295165    2.016345   -0.329811
H       -4.586175    1.157003   -1.705391

35
Pd-E-c_039, G=-630.246038 a.u.
C        3.048676   -0.360928   -0.523206
H        4.026484   -0.790740   -0.762695
C        2.953720    0.978577   -0.338532
H        3.783070    1.667708   -0.480020
N        1.997676   -1.218799   -0.477621
N        1.659037    1.547994    0.015263
C        2.249315   -2.636262   -0.339274
H        1.440273   -3.213128   -0.800714
H        3.186392   -2.908174   -0.851182
H        2.338588   -2.969488    0.709191
C        1.194278    2.486435   -1.029714
H        0.210974    2.890405   -0.762371
H        1.898004    3.326297   -1.147887
H        1.120143    1.952326   -1.978659
C        1.731219    2.244996    1.318784
H        2.456095    3.074303    1.281978
H        0.749234    2.652565    1.584302
H        2.048240    1.534644    2.084635
Pd       0.326840   -0.276764    0.160770
C       -0.999228   -1.794036    0.382641
C       -1.999770   -0.732769    0.758382
H       -0.715567   -2.485649    1.178134
H       -1.200802   -2.314939   -0.556491
H       -1.471000    0.304974    0.730906
H       -2.295684   -0.794341    1.812752
C       -3.221819   -0.581563   -0.159200
H       -2.879423   -0.537976   -1.201847
H       -3.827346   -1.494184   -0.068877
C       -4.089678    0.643340    0.152907
H       -3.478742    1.553019    0.057392
H       -4.414139    0.601608    1.202493
C       -5.317131    0.756393   -0.757416
H       -5.966462   -0.121991   -0.657767
H       -5.914685    1.641816   -0.513081
H       -5.022797    0.832612   -1.811306

31
Pd-E-c_040, G=-610.809693 a.u.
C       -3.264084    0.220909    0.276322
H       -4.301887   -0.020594    0.462219
C       -2.684174    1.443451    0.256392
H       -3.341000    2.314087    0.349484
N       -1.345000    1.643931    0.156922
C       -0.898779    2.977079   -0.187334
H        0.128817    3.134712    0.161304
H       -0.911823    3.179309   -1.274408
H       -1.528202    3.746762    0.290023
O       -2.420918   -0.902894    0.025787
C       -2.676974   -2.011799    0.898586
H       -3.723122   -2.321478    0.782022
H       -2.019588   -2.826071    0.590579
H       -2.489821   -1.740574    1.943715
Pd      -0.385491   -0.169732   -0.238806
C        0.793172   -1.861028   -0.521043
C        1.815841   -0.830921   -0.788742
H        0.444049   -2.449062   -1.370296
H        0.914648   -2.443991    0.394064
H        1.292496    0.271190   -0.674400
H        2.112184   -0.770328   -1.841680
C        3.017105   -0.732917    0.160677
H        2.658941   -0.810465    1.195288
H        3.650707   -1.612740   -0.019613
C        3.849485    0.543468   -0.007962
H        3.210522    1.418076    0.179253
H        4.184360    0.624265   -1.051925
C        5.064621    0.589630    0.924172
H        5.740848   -0.253756    0.737872
H        5.637211    1.513079    0.784095
H        4.758301    0.543638    1.976307

35
Pd-E-c_041, G=-916.903377 a.u.
C       -2.487874    1.838428    0.346450
H       -3.070130    2.756024    0.503693
C       -3.147620    0.620547    0.487079
H       -4.200641    0.574726    0.745112
N       -1.204328    1.980315    0.036064
C       -0.642381    3.308545   -0.082436
H       -0.236243    3.485370   -1.090039
H       -1.395103    4.088877    0.111496
H        0.182497    3.461930    0.630027
C       -2.873895   -1.878946   -1.110286
H       -2.263972   -2.777656   -1.250204
H       -3.896220   -2.178508   -0.849493
H       -2.898871   -1.316012   -2.046725
C       -2.202487   -1.938903    1.680788
H       -3.234924   -2.234691    1.903244
H       -1.607578   -2.838335    1.490149
H       -1.790383   -1.416301    2.547663
P       -2.161821   -0.805937    0.218480
Pd      -0.153503    0.130349   -0.250402
C        1.007496   -1.531535   -0.552231
C        2.193431   -0.621877   -0.816986
H        0.695031   -2.134372   -1.408067
H        1.113663   -2.154238    0.340651
H        1.868532    0.473062   -0.727027
H        2.520228   -0.680243   -1.863026
C        3.384345   -0.778028    0.141838
H        3.017588   -0.716915    1.175913
H        3.794714   -1.790141    0.018564
C        4.495324    0.256836   -0.072653
H        4.078013    1.266624    0.052092
H        4.850023    0.198973   -1.111629
C        5.679593    0.073229    0.882448
H        6.140249   -0.914480    0.757469
H        6.455120    0.827155    0.706213
H        5.361579    0.160153    1.928673

31
Pd-E-c_042, G=-933.829369 a.u.
C       -3.311285    0.303015    0.244819
H       -4.388009    0.192678    0.264313
C       -2.673871    1.526778    0.244816
H       -3.301281    2.411313    0.412893
N       -1.373314    1.723395    0.035978
C       -0.833518    3.061191    0.155250
H       -0.180713    3.166492    1.036351
H       -0.231635    3.323668   -0.726659
H       -1.631597    3.814491    0.247628
S       -2.355174   -1.135131   -0.075304
C       -2.130047   -1.932931    1.583971
H       -3.103120   -2.307965    1.912414
H       -1.432928   -2.768406    1.470890
H       -1.746493   -1.206109    2.301118
Pd      -0.285545   -0.055829   -0.365436
C        0.950572   -1.635500   -0.812817
C        2.018764   -0.591465   -0.900377
H        0.671980   -2.124143   -1.747030
H        1.047091   -2.343410    0.013966
H        1.536288    0.462024   -0.684400
H        2.376824   -0.442637   -1.925853
C        3.180316   -0.691324    0.099975
H        2.770074   -0.844794    1.107067
H        3.756844   -1.594694   -0.142930
C        4.109761    0.527949    0.098791
H        3.526860    1.427157    0.344856
H        4.501991    0.684786   -0.916071
C        5.276622    0.391007    1.082479
H        5.898881   -0.479587    0.841540
H        5.920703    1.277054    1.060910
H        4.915434    0.266244    2.110621

31
Pd-E-c_043, G=-995.608360 a.u.
C        3.331494   -0.141079   -0.589610
H        4.343746   -0.380928   -0.889252
C        2.892762    1.081423   -0.318210
H        3.603700    1.905573   -0.403263
N        1.550028    1.433403    0.085190
C        0.990266    2.395236   -0.913078
H       -0.013725    2.686531   -0.596963
H        1.616010    3.295241   -0.984705
H        0.937812    1.914138   -1.891612
C        1.613108    2.083780    1.430283
H        0.604301    2.379084    1.726672
H        2.012524    1.375082    2.158218
H        2.252632    2.976517    1.404737
Cl       2.302951   -1.573101   -0.496331
Pd       0.239544   -0.417371    0.193382
C       -1.110274   -1.959588    0.362271
C       -2.043732   -0.883127    0.723979
H       -0.763272   -2.630032    1.149016
H       -1.233622   -2.433496   -0.612740
H       -1.397122    0.155639    0.692886
H       -2.308424   -0.880894    1.786546
C       -3.232236   -0.589258   -0.202672
H       -2.894032   -0.616405   -1.246237
H       -3.939279   -1.420434   -0.079363
C       -3.938803    0.738712    0.094520
H       -3.225122    1.566375   -0.036516
H       -4.246390    0.759256    1.148930
C       -5.159771    0.968798   -0.801804
H       -5.907450    0.179744   -0.662816
H       -5.638840    1.925061   -0.570253
H       -4.879737    0.982526   -1.861604

31
Pd-E-c_044, G=-635.237313 a.u.
C        3.260139   -0.604383   -0.698660
H        4.172114   -1.067681   -1.050347
C        3.067063    0.664856   -0.374112
H        3.903923    1.358139   -0.458080
N        1.802733    1.195588    0.090513
C        1.351811    2.266626   -0.847802
H        0.405482    2.676172   -0.487645
H        2.092865    3.075697   -0.902849
H        1.208706    1.842234   -1.843303
C        1.990501    1.769922    1.456805
H        1.039902    2.184350    1.799670
H        2.311532    0.982904    2.141715
H        2.744685    2.568546    1.444586
F        2.232744   -1.519179   -0.608709
Pd       0.322590   -0.514661    0.135055
C       -1.081491   -2.022452    0.211813
C       -1.952651   -0.943733    0.663036
H       -0.726695   -2.751855    0.940806
H       -1.218804   -2.410862   -0.798619
H       -1.220151    0.080498    0.692998
H       -2.187688   -0.981360    1.731544
C       -3.124846   -0.490900   -0.214766
H       -2.812760   -0.488300   -1.266487
H       -3.898207   -1.265045   -0.117342
C       -3.708139    0.872925    0.174432
H       -2.929029    1.643103    0.069127
H       -3.989015    0.858972    1.236338
C       -4.924614    1.255110   -0.674697
H       -5.733906    0.525397   -0.558652
H       -5.314356    2.233664   -0.378173
H       -4.668182    1.305493   -1.739311

31
Pd-E-c_045, G=-610.851070 a.u.
C        3.027147   -0.807618   -0.705768
H        3.924521   -1.315685   -1.078131
C        3.085574    0.514221   -0.433675
H        3.984811    1.113252   -0.563937
O        1.975493   -1.587907   -0.570333
N        1.892269    1.190292    0.062170
C        1.470980    2.261078   -0.867988
H        1.272686    1.823607   -1.848193
H        0.561639    2.744967   -0.494702
H        2.258261    3.024891   -0.972894
C        2.132063    1.759667    1.406797
H        2.415741    0.955681    2.088402
H        2.942798    2.505443    1.380260
H        1.221799    2.245051    1.775838
Pd       0.400239   -0.498281    0.124215
C       -1.025936   -1.932877    0.221763
C       -1.909773   -0.824682    0.694470
H       -0.760273   -2.700276    0.949428
H       -1.246386   -2.344397   -0.764803
H       -1.261570    0.165339    0.751496
H       -2.198641   -0.930847    1.746718
C       -3.104442   -0.448459   -0.192651
H       -2.764827   -0.376637   -1.234247
H       -3.822957   -1.278957   -0.155555
C       -3.801936    0.853711    0.217812
H       -3.077637    1.680368    0.174650
H       -4.121453    0.780756    1.267127
C       -5.010367    1.188146   -0.662885
H       -5.768452    0.397115   -0.612603
H       -5.484634    2.124566   -0.348844
H       -4.716134    1.298802   -1.713678

35
Pd-E-c_046, G=-650.507028 a.u.
C        3.107768   -0.050448   -0.588665
H        4.105282   -0.347347   -0.897177
C        2.761802    1.211441   -0.347338
H        3.494712    2.007644   -0.467824
O        2.187061   -1.076689   -0.507777
N        1.424052    1.592691    0.061634
C        0.841536    2.518251   -0.952447
H        0.788100    2.011982   -1.918103
H       -0.163997    2.806670   -0.636723
H        1.455931    3.423484   -1.053973
C        2.729998   -2.409931   -0.340933
H        3.484905   -2.587296   -1.111893
H        3.163869   -2.516272    0.657156
H        1.897480   -3.098472   -0.473596
C        1.487134    2.273920    1.386790
H        0.478424    2.568274    1.686028
H        1.900007    1.587941    2.128833
H        2.119298    3.171087    1.334773
Pd       0.249717   -0.324466    0.180570
C       -0.969200   -1.971630    0.346246
C       -1.965516   -0.963808    0.724011
H       -0.578099   -2.624457    1.127321
H       -1.075827   -2.446975   -0.630192
H       -1.376858    0.128857    0.704442
H       -2.221586   -0.978294    1.788291
C       -3.171867   -0.721216   -0.191461
H       -2.840832   -0.730363   -1.237571
H       -3.838502   -1.584900   -0.064706
C       -3.938810    0.571302    0.113141
H       -3.266020    1.431866   -0.021037
H       -4.240097    0.575397    1.169612
C       -5.175160    0.745189   -0.774662
H       -5.883857   -0.078633   -0.632782
H       -5.697408    1.677382   -0.538237
H       -4.902838    0.774118   -1.836202

39
Pd-E-c_047, G=-956.570283 a.u.
C       -2.990264   -0.401413    0.551043
H       -3.929599   -0.880129    0.834898
C       -2.885792    0.922018    0.431325
H       -3.765126    1.535185    0.623384
N       -1.899478   -1.348527    0.325248
P       -1.297590    1.678530   -0.045252
C       -1.691396   -2.122592    1.588771
H       -2.622715   -2.620456    1.891276
H       -0.921800   -2.877234    1.420601
H       -1.371362   -1.443382    2.380344
C       -2.319620   -2.284642   -0.763856
H       -1.542959   -3.037588   -0.904661
H       -3.260745   -2.784740   -0.497601
H       -2.457710   -1.723747   -1.689413
C       -0.960089    2.918163    1.279383
H       -0.054045    3.477387    1.024874
H       -1.791173    3.623199    1.386359
H       -0.794848    2.408882    2.232760
C       -1.702581    2.718105   -1.515045
H       -2.500774    3.433216   -1.289837
H       -0.808735    3.271580   -1.820259
H       -2.014148    2.080889   -2.347216
Pd      -0.027293   -0.342270   -0.244756
C        1.276683   -1.965759   -0.488890
C        2.218746   -0.885427   -0.799600
H        0.932900   -2.593519   -1.310210
H        1.413069   -2.492622    0.455904
H        1.603026    0.188883   -0.722127
H        2.481772   -0.830638   -1.861058
C        3.414610   -0.651960    0.134046
H        3.076816   -0.716527    1.176374
H        4.106869   -1.489653   -0.024037
C        4.147204    0.673756   -0.104468
H        3.449898    1.508723    0.059899
H        4.458260    0.732589   -1.156559
C        5.370541    0.842403    0.802364
H        6.102509    0.044352    0.633213
H        5.870188    1.797422    0.611989
H        5.087846    0.818202    1.861460

31
Pd-E-c_048, G=-933.852545 a.u.
C        3.258071   -0.469417   -0.587198
H        4.250755   -0.804021   -0.885876
C        3.064809    0.838321   -0.369307
H        3.867784    1.568860   -0.482186
N        1.775537    1.381734    0.033387
C        1.306980    2.354568   -0.981372
H        0.340035    2.767860   -0.677115
H        2.023220    3.183781   -1.097524
H        1.195723    1.843580   -1.939578
C        1.906384    2.049074    1.350104
H        0.938661    2.462389    1.651879
H        2.231839    1.315493    2.090059
H        2.641857    2.868491    1.308887
S        2.055110   -1.740546   -0.440565
Pd       0.315439   -0.346693    0.185763
C       -1.122287   -1.762133    0.374231
C       -2.097326   -0.670622    0.751927
H       -0.881939   -2.478267    1.161403
H       -1.327124   -2.260631   -0.575745
H       -1.545494    0.339625    0.745800
H       -2.412861   -0.752147    1.799638
C       -3.303304   -0.489426   -0.182545
H       -2.943264   -0.422237   -1.218208
H       -3.918100   -1.398520   -0.126981
C       -4.165734    0.734927    0.146334
H       -3.544814    1.641096    0.087308
H       -4.510143    0.668125    1.188188
C       -5.374882    0.884236   -0.783111
H       -6.033582    0.009560   -0.719381
H       -5.969126    1.768201   -0.525714
H       -5.060398    0.986081   -1.828984

35
Pd-E-c_049, G=-973.508082 a.u.
C        3.155386    0.310932   -0.561231
H        4.205889    0.196937   -0.814325
C        2.650159    1.495800   -0.220561
H        3.300706    2.372080   -0.183591
N        1.259983    1.732558    0.109307
C        0.666021    2.640978   -0.917283
H       -0.376374    2.835752   -0.654368
H        1.206853    3.596434   -0.958909
H        0.708755    2.160274   -1.896330
C        1.190766    2.380094    1.451980
H        0.145036    2.581724    1.694705
H        1.612576    1.708311    2.202200
H        1.746675    3.328022    1.461655
S        2.143668   -1.148412   -0.758910
C        2.918780   -2.292256    0.456452
H        2.893970   -1.871441    1.461739
H        2.347341   -3.222078    0.416481
H        3.946565   -2.486417    0.140236
Pd       0.152925   -0.251488    0.123371
C       -1.052253   -1.901543    0.218174
C       -2.094631   -0.946562    0.682210
H       -0.665030   -2.611946    0.949535
H       -1.187562   -2.333635   -0.774496
H       -1.599974    0.132794    0.735697
H       -2.350159   -1.088554    1.738029
C       -3.332410   -0.754073   -0.208551
H       -3.010774   -0.624069   -1.250143
H       -3.905786   -1.689690   -0.172522
C       -4.225381    0.416791    0.218740
H       -3.644200    1.350580    0.177043
H       -4.521201    0.284248    1.268475
C       -5.477123    0.554161   -0.653994
H       -6.097550   -0.347756   -0.601195
H       -6.090984    1.399485   -0.327607
H       -5.213796    0.718141   -1.705577

27
Pd-E-c_050, G=-857.375437 a.u.
C       -3.036074   -1.188247    0.641026
H       -3.845706   -1.855109    0.967032
C       -3.333857    0.222097    0.439682
H       -4.347775    0.571869    0.614514
O       -1.913981   -1.698714    0.467863
P       -2.040784    1.178801   -0.052795
C       -2.590228    2.914772   -0.259664
H       -3.651278    3.036287   -0.028982
H       -1.992236    3.558174    0.396307
H       -2.397372    3.227967   -1.292475
Pd      -0.251922   -0.446517   -0.183195
C        1.209219   -1.909132   -0.285721
C        2.059641   -0.786819   -0.687976
H        0.879400   -2.623142   -1.040238
H        1.328625   -2.322778    0.716314
H        1.333610    0.211449   -0.709561
H        2.325828   -0.805749   -1.750134
C        3.211314   -0.356193    0.231762
H        2.866542   -0.365624    1.273403
H        3.984559   -1.131402    0.148573
C        3.808651    1.011400   -0.120704
H        3.028409    1.782066   -0.031011
H        4.124091    1.010100   -1.172957
C        4.997972    1.379706    0.772067
H        5.808835    0.649054    0.673764
H        5.399678    2.360677    0.500335
H        4.706999    1.418132    1.828295

23
Pd-E-c_051, G=-874.313407 a.u.
C       -3.324677   -0.471618    0.635135
H       -4.260957   -0.921349    0.991188
C       -3.324272    0.973460    0.274269
H       -4.259700    1.522606    0.379120
O       -2.316643   -1.170131    0.547165
S       -1.975236    1.720995   -0.260841
Pd      -0.452987   -0.277121   -0.168313
C        0.851627   -1.872914   -0.133277
C        1.808754   -0.877513   -0.617465
H        0.458619   -2.613527   -0.830291
H        0.930431   -2.212644    0.900473
H        1.174468    0.181828   -0.723231
H        2.068254   -1.002550   -1.673944
C        2.994158   -0.476631    0.271724
H        2.653705   -0.379825    1.310221
H        3.698033   -1.319314    0.247226
C        3.703224    0.805580   -0.181064
H        2.991248    1.643860   -0.150082
H        4.012517    0.699210   -1.229691
C        4.923290    1.136810    0.684223
H        5.669528    0.335373    0.641546
H        5.404177    2.057661    0.340704
H        4.641355    1.278316    1.734040

23
Pd-E-c_052, G=-936.548913 a.u.
C       -3.423901    0.728522    0.389327
H       -4.351012    1.265482    0.512961
C       -3.196138   -0.574645    0.647260
H       -4.053711   -1.145235    1.025269
O       -2.096985   -1.276082    0.515832
Cl      -2.090070    1.741450   -0.230289
Pd      -0.468868   -0.265956   -0.181448
C        0.849713   -1.781401   -0.168114
C        1.832848   -0.767666   -0.657175
H        0.533296   -2.554803   -0.868217
H        0.989406   -2.155516    0.847262
H        1.262778    0.255171   -0.788007
H        2.147546   -0.953562   -1.690501
C        3.018183   -0.440341    0.261891
H        2.644857   -0.283979    1.282278
H        3.667505   -1.325855    0.297891
C        3.832570    0.778499   -0.187533
H        3.176127    1.660190   -0.217483
H        4.184434    0.622053   -1.217059
C        5.029544    1.064011    0.725196
H        5.722700    0.214352    0.748210
H        5.588768    1.941222    0.382134
H        4.705367    1.256586    1.755006

23
Pd-E-c_053, G=-576.174061 a.u.
C       -3.307118    1.189478    0.183470
H       -4.083023    1.938153    0.176731
C       -3.341007   -0.088193    0.586644
H       -4.289684   -0.469064    0.978199
O       -2.348479   -0.963102    0.568947
F       -2.086752    1.684939   -0.322389
Pd      -0.649504   -0.141842   -0.172741
C        0.606453   -1.687128   -0.057593
C        1.643158   -0.756740   -0.615690
H        0.267373   -2.499313   -0.701666
H        0.739569   -2.001166    0.979363
H        1.130585    0.274885   -0.815200
H        1.949342   -1.036354   -1.630391
C        2.846360   -0.438412    0.283162
H        2.483203   -0.181795    1.286905
H        3.437708   -1.358238    0.390044
C        3.737348    0.688578   -0.252329
H        3.138363    1.605228   -0.353564
H        4.079787    0.432111   -1.264833
C        4.949080    0.966760    0.643093
H        5.586444    0.078953    0.735274
H        5.563727    1.777690    0.237382
H        4.636743    1.257931    1.653235

27
Pd-E-c_054, G=-591.430047 a.u.
C       -3.225172   -0.511007    0.512600
H       -4.170686   -0.972532    0.814922
C       -3.241639    0.761024    0.073906
H       -4.120836    1.382750   -0.049946
O       -2.166066   -1.299525    0.606974
O       -2.030939    1.312467   -0.414151
C       -1.756231    2.618771    0.096772
H       -2.567478    3.304004   -0.181021
H       -1.654227    2.602014    1.188597
H       -0.825935    2.956915   -0.366330
Pd      -0.530538   -0.377304   -0.160661
C        0.830153   -1.840567   -0.007979
C        1.796371   -0.855289   -0.595193
H        0.551344   -2.691313   -0.630992
H        0.995093   -2.120874    1.034103
H        1.214055    0.139626   -0.808986
H        2.111852   -1.131545   -1.608046
C        2.985232   -0.437115    0.281404
H        2.617436   -0.189175    1.285763
H        3.640914   -1.311268    0.396317
C        3.790102    0.739221   -0.283483
H        3.128115    1.610879   -0.391816
H        4.136751    0.490248   -1.296448
C        4.991057    1.115889    0.590301
H        5.689638    0.275940    0.687151
H        5.543042    1.960844    0.164110
H        4.672487    1.400398    1.600494

31
Pd-E-c_055, G=-897.496743 a.u.
C        2.802560   -1.336220   -0.751340
H        3.552996   -2.048195   -1.123455
C        3.169174   -0.032272   -0.551950
H        4.185457    0.292896   -0.757535
O        1.635263   -1.880845   -0.553737
C        1.773209    2.495874   -1.099590
H        1.446804    2.144686   -2.082544
H        1.042572    3.222150   -0.726443
H        2.743147    2.995224   -1.207808
C        2.512854    1.862790    1.597558
H        2.668606    1.099788    2.365440
H        3.462124    2.380736    1.417387
H        1.779900    2.588055    1.968102
P        1.891003    1.047735    0.052544
Pd       0.153642   -0.611239    0.146412
C       -1.382784   -1.999855    0.248813
C       -2.150949   -0.823257    0.703254
H       -1.136501   -2.765981    0.982443
H       -1.601117   -2.391765   -0.744568
H       -1.400001    0.133634    0.749313
H       -2.431386   -0.870998    1.761542
C       -3.300533   -0.327070   -0.183992
H       -2.962467   -0.313686   -1.228256
H       -4.107896   -1.070081   -0.126070
C       -3.843648    1.052772    0.205654
H       -3.032061    1.791700    0.141321
H       -4.160807    1.035202    1.258101
C       -5.014881    1.502375   -0.673913
H       -5.855800    0.801672   -0.603797
H       -5.379531    2.491350   -0.374995
H       -4.718741    1.560508   -1.728373

27
Pd-E-c_056, G=-914.435570 a.u.
C       -3.319823    0.456663    0.094274
H       -4.311018    0.891214    0.039171
C       -3.100799   -0.793115    0.589155
H       -3.964366   -1.345542    0.983713
O       -1.978870   -1.455073    0.656211
S       -1.978568    1.350387   -0.634953
C       -1.565292    2.620943    0.638375
H       -1.346769    2.143207    1.594970
H       -0.691304    3.175917    0.284151
H       -2.409238    3.307142    0.746110
Pd      -0.365955   -0.498825   -0.173979
C        1.033927   -1.943066    0.134802
C        1.953191   -0.972758   -0.519244
H        0.769292   -2.842251   -0.421127
H        1.177231   -2.121444    1.201325
H        1.319509   -0.009777   -0.825435
H        2.284999   -1.302936   -1.510150
C        3.107523   -0.410345    0.321861
H        2.719450   -0.112382    1.304651
H        3.818219   -1.228688    0.501575
C        3.836504    0.770185   -0.330713
H        3.119858    1.585878   -0.504937
H        4.203944    0.468139   -1.321645
C        5.005911    1.288907    0.512462
H        5.756895    0.505939    0.673392
H        5.504214    2.132994    0.023187
H        4.664217    1.628423    1.497816

27
Pd-E-c_057, G=-976.191724 a.u.
C       -3.451561    0.011131    0.551042
H       -4.464335   -0.226095    0.843741
C       -3.005668    1.240624    0.306524
H       -3.675595    2.091746    0.391305
O       -1.715074    1.518091   -0.043662
C       -1.440090    2.903001   -0.385248
H       -1.710489    3.547826    0.454962
H       -0.369141    2.962094   -0.570545
H       -1.996049    3.178279   -1.285127
Cl      -2.410626   -1.409630    0.428798
Pd      -0.296170   -0.297184   -0.214105
C        1.021296   -1.837320   -0.385913
C        1.996106   -0.782017   -0.721503
H        0.667790   -2.490205   -1.185065
H        1.114100   -2.325416    0.585967
H        1.386908    0.259491   -0.685906
H        2.277787   -0.785391   -1.779840
C        3.181192   -0.548386    0.228205
H        2.824271   -0.567008    1.265626
H        3.854050   -1.408097    0.109920
C        3.946557    0.751044   -0.049186
H        3.265546    1.606355    0.076628
H        4.271971    0.764978   -1.098289
C        5.161084    0.923849    0.868521
H        5.877387    0.105066    0.736433
H        5.683095    1.860541    0.650536
H        4.864252    0.943747    1.923553

27
Pd-E-c_058, G=-615.816570 a.u.
C       -3.436462   -0.417359    0.574347
H       -4.363653   -0.878503    0.879451
C       -3.228145    0.844969    0.221712
H       -4.034180    1.571262    0.222162
O       -1.993293    1.275764   -0.196058
C       -1.806718    2.713568   -0.226623
H       -1.811844    3.112544    0.791343
H       -0.840485    2.884276   -0.698617
H       -2.598728    3.170051   -0.826647
F       -2.378443   -1.312483    0.554012
Pd      -0.416795   -0.399557   -0.168182
C        0.936399   -1.919792   -0.164133
C        1.867364   -0.888940   -0.633245
H        0.576467   -2.665512   -0.874871
H        1.036588   -2.278381    0.862186
H        1.192878    0.138879   -0.712750
H        2.129758   -0.989244   -1.691562
C        3.042186   -0.471278    0.261390
H        2.702466   -0.406707    1.302514
H        3.771544   -1.291386    0.216694
C        3.710922    0.840801   -0.166265
H        2.973808    1.656291   -0.114009
H        4.018282    0.766742   -1.218216
C        4.924288    1.189938    0.701399
H        5.694026    0.412537    0.637884
H        5.375842    2.132137    0.376442
H        4.643119    1.299411    1.755214

35
Pd-E-c_059, G=-937.151713 a.u.
C        3.073781   -0.605226   -0.616161
H        3.978152   -1.130019   -0.914585
C        3.004283    0.718084   -0.445158
H        3.902143    1.304253   -0.625793
O        1.981126   -1.432393   -0.454815
C        1.120534    2.793274   -1.213674
H        0.939632    2.317815   -2.181484
H        0.229142    3.363379   -0.933205
H        1.966825    3.482310   -1.304007
C        2.266106   -2.853401   -0.413468
H        2.887489   -3.124673   -1.271226
H        2.769564   -3.104944    0.524031
H        1.306066   -3.361302   -0.478505
C        1.870278    2.475848    1.572858
H        0.990990    3.041360    1.897378
H        2.164730    1.798496    2.379037
H        2.688337    3.176219    1.374409
P        1.448329    1.504339    0.063573
Pd       0.069341   -0.455901    0.210159
C       -1.292449   -2.067038    0.399949
C       -2.179611   -0.978313    0.744311
H       -0.920449   -2.712212    1.194919
H       -1.405397   -2.537712   -0.576811
H       -1.455874    0.111634    0.701250
H       -2.417496   -0.909873    1.810181
C       -3.341665   -0.606794   -0.180527
H       -3.016091   -0.690393   -1.224821
H       -4.111299   -1.376039   -0.028140
C       -3.943251    0.779126    0.082977
H       -3.171463    1.545879   -0.079474
H       -4.237341    0.852859    1.138945
C       -5.153479    1.072701   -0.809322
H       -5.956361    0.345989   -0.640720
H       -5.557835    2.068507   -0.603093
H       -4.884256    1.034385   -1.871381

27
Pd-E-c_060, G=-914.435943 a.u.
C       -3.411831   -0.225741    0.404533
H       -4.433894   -0.530148    0.618345
C       -3.195159    1.049879    0.071278
H       -3.967371    1.810464   -0.004219
O       -1.920542    1.486551   -0.309204
C       -1.605578    2.813661    0.121937
H       -1.555953    2.869349    1.215517
H       -0.636537    3.066793   -0.312034
H       -2.362683    3.516426   -0.248128
S       -2.202594   -1.503914    0.510358
Pd      -0.413387   -0.229796   -0.220300
C        0.983106   -1.673394   -0.238036
C        2.019455   -0.668728   -0.699009
H        0.728028   -2.455542   -0.954708
H        1.144657   -2.082040    0.761946
H        1.521616    0.355209   -0.803329
H        2.349454   -0.875805   -1.724602
C        3.215931   -0.464785    0.243296
H        2.840910   -0.269056    1.257106
H        3.775136   -1.409207    0.296831
C        4.157311    0.666011   -0.188185
H        3.591744    1.608183   -0.237807
H        4.516165    0.471238   -1.208803
C        5.355686    0.839242    0.750943
H        5.961043   -0.074404    0.793082
H        6.007157    1.655441    0.419193
H        5.028642    1.067093    1.772799

31
Pd-E-c_061, G=-954.093090 a.u.
C       -3.307919    0.198246    0.268717
H       -4.362705   -0.006196    0.416786
C       -2.847067    1.451545    0.324844
H       -3.503930    2.294467    0.524936
O       -1.528778    1.763736    0.154808
C       -1.213034    3.174908    0.044497
H       -1.623494    3.711633    0.904023
H       -0.126442    3.243670    0.050075
H       -1.614468    3.573126   -0.891111
S       -2.285085   -1.197388   -0.159698
C       -2.282098   -2.155449    1.414802
H       -3.304790   -2.483838    1.614478
H       -1.647164   -3.029130    1.251251
H       -1.901432   -1.551337    2.238328
Pd      -0.207801   -0.071265   -0.333174
C        1.057064   -1.589180   -0.778050
C        2.114709   -0.540430   -0.864096
H        0.740130   -2.064072   -1.707012
H        1.122221   -2.283483    0.062015
H        1.611717    0.495599   -0.622308
H        2.441196   -0.370873   -1.895872
C        3.289375   -0.638893    0.124265
H        2.897517   -0.809719    1.135483
H        3.866544   -1.533206   -0.144741
C        4.204236    0.591468    0.113155
H        3.617989    1.481760    0.386413
H        4.569453    0.763402   -0.908524
C        5.394739    0.449744    1.067144
H        6.020437   -0.408099    0.795478
H        6.025830    1.343459    1.039331
H        5.061789    0.307605    2.102000

27
Pd-E-c_062, G=-1180.356689 a.u.
C       -3.269561   -0.794293    0.545166
H       -4.205752   -1.283455    0.817659
C       -3.289013    0.623408    0.370693
H       -4.233016    1.145191    0.510919
S       -1.960432   -1.815293    0.379307
P       -1.846104    1.410379   -0.037466
C       -2.169036    3.206611   -0.203051
H       -3.214299    3.455094   -0.003604
H       -1.520300    3.752201    0.492567
H       -1.901388    3.524519   -1.217981
Pd      -0.183797   -0.314470   -0.216536
C        1.248498   -1.798025   -0.406693
C        2.165906   -0.680191   -0.737378
H        0.943172   -2.470096   -1.208694
H        1.377763   -2.290054    0.558310
H        1.546055    0.333814   -0.710507
H        2.460917   -0.688855   -1.792662
C        3.344272   -0.423910    0.218566
H        2.976878   -0.425431    1.253018
H        4.026756   -1.278709    0.126350
C        4.099858    0.877918   -0.073390
H        3.408851    1.728744    0.023331
H        4.441173    0.873667   -1.117554
C        5.298981    1.083009    0.858019
H        6.024990    0.268517    0.754889
H        5.815726    2.019950    0.628076
H        4.986190    1.122380    1.908022

31
Pd-E-c_063, G=-1282.253017 a.u.
C        3.304298   -0.699494   -0.636092
H        4.228991   -1.181170   -0.932849
C        3.127589    0.598183   -0.413302
H        4.002246    1.236031   -0.543529
P        1.537102    1.353863    0.087723
C        1.273807    2.672751   -1.174419
H        0.384469    3.250824   -0.903979
H        2.132488    3.349889   -1.227730
H        1.108063    2.221129   -2.156333
C        1.969110    2.284576    1.620215
H        1.093704    2.853670    1.948938
H        2.245735    1.585869    2.414500
H        2.796936    2.979170    1.444372
Cl       2.008477   -1.909612   -0.479564
Pd       0.040241   -0.530567    0.207650
C       -1.422087   -2.041941    0.387321
C       -2.255667   -0.902091    0.733397
H       -1.088348   -2.711395    1.179153
H       -1.553248   -2.504237   -0.591041
H       -1.505848    0.118761    0.694666
H       -2.503558   -0.845175    1.798257
C       -3.405635   -0.493803   -0.196175
H       -3.074717   -0.572786   -1.239241
H       -4.195673   -1.244367   -0.058749
C       -3.969867    0.904643    0.081630
H       -3.175577    1.651808   -0.064477
H       -4.269836    0.972612    1.136285
C       -5.164542    1.244198   -0.815396
H       -5.988509    0.537990   -0.662532
H       -5.542544    2.247929   -0.598015
H       -4.888546    1.212877   -1.875907

31
Pd-E-c_064, G=-1220.495273 a.u.
C        3.130375   -0.992612   -0.652852
H        4.014098   -1.551207   -0.965913
C        3.221787    0.344350   -0.474957
H        4.167335    0.858568   -0.642278
P        1.757108    1.255266    0.043416
C        1.566516    2.620864   -1.195679
H        0.749791    3.286556   -0.896341
H        2.486611    3.209207   -1.288212
H        1.322641    2.188317   -2.170169
C        2.273778    2.192771    1.556812
H        1.462640    2.852520    1.883259
H        2.488877    1.483146    2.360789
H        3.168016    2.797652    1.367819
S        1.722881   -2.017567   -0.442392
Pd       0.095928   -0.461409    0.210445
C       -1.415197   -1.865107    0.387141
C       -2.282203   -0.702390    0.758993
H       -1.191300   -2.583831    1.174735
H       -1.629324   -2.339741   -0.571130
H       -1.634855    0.275453    0.763636
H       -2.601826   -0.742678    1.807453
C       -3.454601   -0.389046   -0.183227
H       -3.083168   -0.369893   -1.216558
H       -4.168510   -1.222206   -0.124858
C       -4.173921    0.927339    0.133771
H       -3.454289    1.756672    0.071835
H       -4.528833    0.906782    1.174062
C       -5.354031    1.204798   -0.803433
H       -6.107577    0.410487   -0.737858
H       -5.845957    2.151919   -0.555080
H       -5.024769    1.263388   -1.848056

35
Pd-E-c_065, G=-1260.150303 a.u.
C        3.194218   -0.221135   -0.621501
H        4.185321   -0.590850   -0.877757
C        2.953188    1.063950   -0.345597
H        3.785224    1.767855   -0.377671
P        1.284099    1.669186    0.100982
C        0.923123    2.968950   -1.158560
H       -0.025494    3.454609   -0.908185
H        1.711841    3.727885   -1.186301
H        0.827484    2.511780   -2.147216
C        1.574179    2.631487    1.648545
H        0.639254    3.114855    1.949479
H        1.889418    1.959950    2.451930
H        2.338284    3.401902    1.500977
S        1.910188   -1.471923   -0.743662
C        2.538348   -2.727624    0.442983
H        1.838714   -3.565273    0.410560
H        3.520445   -3.065351    0.102788
H        2.597053   -2.317801    1.451629
Pd      -0.002965   -0.369913    0.140108
C       -1.305647   -2.003845    0.261416
C       -2.259110   -0.967096    0.696775
H       -0.941733   -2.706633    1.010200
H       -1.450784   -2.437831   -0.727864
H       -1.675504    0.099106    0.726937
H       -2.513400   -1.044841    1.759376
C       -3.475529   -0.678021   -0.196665
H       -3.147180   -0.610853   -1.241882
H       -4.136042   -1.552609   -0.130890
C       -4.250016    0.585130    0.197515
H       -3.583197    1.457375    0.125445
H       -4.551390    0.512420    1.251551
C       -5.488072    0.813746   -0.675633
H       -6.190791   -0.023374   -0.594052
H       -6.017566    1.722764   -0.373473
H       -5.216127    0.920618   -1.732373

23
Pd-E-c_066, G=-1259.531864 a.u.
C       -2.999122    1.440836    0.201286
H       -3.727731    2.250481    0.255933
C       -3.473483    0.236883    0.539880
H       -4.474023   -0.022806    0.855301
S       -1.401996    1.914258   -0.312692
Cl      -2.411434   -1.206661    0.504966
Pd      -0.303518   -0.241154   -0.226491
C        0.968116   -1.900812   -0.264379
C        1.931238   -0.870928   -0.673823
H        0.624422   -2.609684   -1.016605
H        1.072620   -2.320169    0.736432
H        1.332700    0.205768   -0.748593
H        2.235206   -0.950079   -1.722987
C        3.100775   -0.545456    0.264527
H        2.726625   -0.493342    1.294780
H        3.797523   -1.394298    0.224105
C        3.843895    0.748473   -0.088141
H        3.142167    1.592626   -0.038307
H        4.191557    0.696101   -1.129600
C        5.035054    1.017743    0.836877
H        5.771865    0.206892    0.783894
H        5.543521    1.948752    0.564277
H        4.712841    1.107534    1.881265

27
Pd-E-c_067, G=-1237.425061 a.u.
C       -3.346537    0.316911    0.319125
C       -2.881290    1.584024    0.342378
S       -2.287833   -1.047271   -0.118177
S       -1.259412    2.146108    0.056754
C       -2.178193   -1.960740    1.477822
H       -3.174837   -2.330012    1.734001
H       -1.501870   -2.806434    1.331457
H       -1.803557   -1.303479    2.263180
H       -4.391524    0.061095    0.468542
H       -3.606518    2.368759    0.561855
Pd      -0.211359   -0.001671   -0.372311
C        1.013861   -1.636432   -0.746750
C        2.068414   -0.592642   -0.871016
H        0.719649   -2.153682   -1.659707
H        1.090965   -2.300185    0.116508
H        1.575817    0.478019   -0.708753
H        2.430182   -0.479844   -1.899382
C        3.218316   -0.625951    0.147178
H        2.797582   -0.746339    1.154207
H        3.816405   -1.525800   -0.052620
C        4.120671    0.612858    0.106212
H        3.515516    1.507507    0.309642
H        4.521800    0.736753   -0.909686
C        5.277799    0.539837    1.107866
H        5.921472   -0.326044    0.909712
H        5.902656    1.438191    1.057287
H        4.906465    0.449785    2.135946

27
Pd-E-c_068, G=-1299.182897 a.u.
C       -3.164087    0.996331    0.107366
H       -3.967059    1.729684    0.137452
C       -3.431211   -0.238540    0.521546
H       -4.397133   -0.570968    0.883066
S       -1.640141    1.552396   -0.621904
C       -1.212657    2.957928    0.486411
H       -0.296130    3.394595    0.083476
H       -2.013186    3.699636    0.442907
H       -1.053550    2.614828    1.509017
Cl      -2.251339   -1.554053    0.548859
Pd      -0.178986   -0.430193   -0.238076
C        1.182129   -1.988108   -0.112389
C        2.120862   -0.974282   -0.598994
H        0.846650   -2.764101   -0.800560
H        1.254477   -2.298670    0.930671
H        1.468719    0.059949   -0.742768
H        2.413219   -1.123659   -1.643633
C        3.276856   -0.529942    0.309591
H        2.905894   -0.404687    1.334611
H        3.992934   -1.362206    0.332658
C        3.982177    0.746526   -0.163950
H        3.259116    1.575872   -0.179916
H        4.321534    0.611571   -1.199882
C        5.173814    1.121643    0.722885
H        5.930628    0.329077    0.726057
H        5.653190    2.037321    0.363503
H        4.861765    1.291873    1.759925

29
Pd-E-c_069, G=-1114.537816 a.u.
C       -2.613752   -0.578678    0.253867
C       -2.615938    0.781610   -0.029094
C       -3.814771    1.490326    0.011169
C       -4.991664    0.813575    0.336582
C       -4.971226   -0.554466    0.618303
C       -3.770328   -1.265998    0.578228
H       -3.821960    2.552462   -0.209157
H       -5.926516    1.363216    0.368467
H       -5.889303   -1.074630    0.870382
H       -3.720510   -2.328453    0.791562
F       -1.426220   -1.288848    0.215269
Cl      -1.117042    1.627384   -0.440388
Pd       0.590368   -0.328659   -0.311480
C        1.949708   -1.855265   -0.220837
C        2.909798   -0.809593   -0.577001
H        1.651217   -2.579880   -0.979949
H        1.949062   -2.233585    0.803161
H        2.236689    0.217414   -0.696296
H        3.266947   -0.881322   -1.609763
C        3.991694   -0.401174    0.432266
H        3.556009   -0.364264    1.438385
H        4.731978   -1.212712    0.436362
C        4.679801    0.927931    0.097081
H        3.930937    1.733899    0.099170
H        5.084000    0.881201   -0.923207
C        5.803310    1.268877    1.081070
H        6.585633    0.501458    1.072108
H        6.270497    2.223176    0.819980
H        5.424291    1.351580    2.106253

31
Pd-E-c_070, G=-1091.233583 a.u.
C       -4.962259   -0.611288    0.562001
C       -5.423425    0.706559    0.333823
C       -4.669728    1.807395   -0.013761
C       -3.684321   -1.129178    0.499923
C       -3.274597    1.868458   -0.219348
C       -2.428780   -0.519128    0.191032
C       -2.333876    0.870927   -0.128477
H       -5.731853   -1.331692    0.827757
H       -6.492787    0.862576    0.446718
H       -5.198939    2.746305   -0.148725
H       -3.603214   -2.190059    0.723304
H       -2.864234    2.838079   -0.490097
F       -1.072421    1.316372   -0.400282
S       -1.064244   -1.563550    0.232472
Pd       0.784671   -0.247419   -0.323019
C        2.269640   -1.608131   -0.250392
C        3.202319   -0.496013   -0.617226
H        2.080359   -2.378066   -0.999101
H        2.346112   -2.003521    0.764005
H        2.574551    0.476953   -0.734552
H        3.595329   -0.617480   -1.632775
C        4.297941   -0.147222    0.404872
H        3.843006   -0.039612    1.398247
H        4.980011   -1.005605    0.462706
C        5.085874    1.118428    0.046053
H        4.394730    1.972666   -0.007789
H        5.516521    1.005889   -0.958342
C        6.200827    1.423429    1.051577
H        6.927489    0.604164    1.098756
H        6.742189    2.332404    0.770981
H        5.797858    1.572283    2.060288

29
Pd-E-c_071, G=-1052.769252 a.u.
C       -2.558485   -0.518959    0.271345
C       -2.394105    0.818486   -0.090447
C       -3.581029    1.582845   -0.067886
C       -4.806119    1.025375    0.290000
C       -4.904425   -0.324576    0.643083
C       -3.753475   -1.114314    0.633230
H       -3.516582    2.632131   -0.340347
H       -5.694184    1.651672    0.293257
H       -5.858882   -0.760051    0.922006
H       -3.771394   -2.166850    0.897844
F       -1.430058   -1.352844    0.275990
S       -0.846404    1.544561   -0.547874
Pd       0.520539   -0.416285   -0.299108
C        1.930716   -1.975372   -0.145581
C        2.801863   -0.885832   -0.539460
H        1.678620   -2.737995   -0.880875
H        1.968377   -2.320502    0.887418
H        2.054898    0.159573   -0.726691
H        3.169336   -0.948246   -1.568344
C        3.839753   -0.345991    0.448457
H        3.398392   -0.320791    1.452396
H        4.659241   -1.078032    0.480962
C        4.399134    1.034879    0.085419
H        3.576536    1.762788    0.064751
H        4.811861    1.004008   -0.932856
C        5.479206    1.509411    1.062649
H        6.331624    0.819324    1.080912
H        5.856577    2.498458    0.782031
H        5.085588    1.580540    2.083709

33
Pd-E-c_072, G=-1092.430969 a.u.
C       -2.473369   -0.790834    0.196715
C       -2.425389    0.598295    0.297350
C       -3.554729    1.249541    0.814169
C       -4.681859    0.517090    1.186615
C       -4.690918   -0.874465    1.060835
C       -3.572265   -1.546940    0.562635
H       -3.538805    2.329432    0.926234
H       -5.549617    1.033457    1.583729
H       -5.565660   -1.444600    1.356696
H       -3.546294   -2.626485    0.460210
F       -1.368171   -1.474798   -0.288867
S       -0.971751    1.545209   -0.171831
C       -1.401142    2.063293   -1.888565
H       -2.284894    2.703026   -1.851434
H       -0.549678    2.638583   -2.260208
H       -1.579833    1.198221   -2.528519
Pd       0.629581   -0.345539   -0.441356
C        2.045156   -1.850490   -0.640355
C        2.966833   -0.725942   -0.636780
H        1.829166   -2.356824   -1.581455
H        1.981044   -2.476439    0.250845
H        2.234119    0.303980   -0.556461
H        3.400044   -0.504436   -1.617606
C        3.936445   -0.532356    0.534455
H        3.426385   -0.779124    1.473742
H        4.731753   -1.278413    0.400639
C        4.551258    0.870671    0.611540
H        3.748971    1.610349    0.750470
H        5.033074    1.109617   -0.346403
C        5.571178    1.001116    1.747113
H        6.404275    0.301375    1.615044
H        5.988056    2.012267    1.780526
H        5.111506    0.796774    2.721051

35
Pd-E-c_073, G=-1148.006137 a.u.
C       -5.255236    0.799779   -0.100896
C       -4.963751   -0.533156   -0.098160
C       -3.694023   -1.146689    0.132134
C       -4.341290    1.872198    0.135726
C       -2.454691   -0.586312    0.219361
C       -2.978996    1.867766    0.213731
C       -2.000738    0.795980    0.051505
H       -6.294176    1.082523   -0.246391
H       -5.785926   -1.228306   -0.242671
H       -3.727015   -2.228150    0.234363
H       -4.804661    2.848108    0.261912
H       -2.532768    2.835168    0.415241
N       -0.732295    1.049986   -0.164775
C       -0.297484    2.437573   -0.354999
H       -0.323744    2.999027    0.588868
H        0.731530    2.436711   -0.712897
H       -0.914912    2.963672   -1.093028
Cl      -1.164337   -1.787204    0.547596
Pd       0.777002   -0.513508   -0.188488
C        2.318419   -1.876584   -0.289933
C        3.102088   -0.699003   -0.686941
H        2.076435   -2.616507   -1.053085
H        2.499871   -2.294937    0.701210
H        2.321750    0.245285   -0.701598
H        3.377244   -0.698932   -1.746790
C        4.228399   -0.210913    0.234887
H        3.883629   -0.243350    1.276106
H        5.044306   -0.941179    0.150323
C        4.750599    1.189100   -0.108848
H        3.928808    1.915092   -0.016381
H        5.066605    1.211327   -1.160822
C        5.916371    1.619375    0.787207
H        6.766614    0.935032    0.687227
H        6.263972    2.622535    0.521322
H        5.622125    1.636135    1.843163

35
Pd-E-c_074, G=-787.643788 a.u.
C       -5.272654    0.416940    0.429694
C       -4.846464   -0.869742    0.597176
C       -3.511287   -1.359585    0.491159
C       -4.472203    1.556460    0.110857
C       -2.366661   -0.690066    0.205219
C       -3.127232    1.679332   -0.106648
C       -2.052760    0.701027   -0.089553
H       -6.335547    0.606337    0.549985
H       -5.593845   -1.619680    0.839047
H       -3.371761   -2.424128    0.661276
H       -5.028862    2.487004    0.026322
H       -2.800119    2.686688   -0.333493
N       -0.797495    1.013823   -0.329425
C       -0.442206    2.403125   -0.629569
H       -0.693106    3.075490    0.201369
H        0.632387    2.462865   -0.796732
H       -0.945688    2.764752   -1.535749
F       -1.254477   -1.515040    0.191199
Pd       0.730856   -0.519818   -0.288226
C        2.214602   -1.958098   -0.262858
C        3.062863   -0.818244   -0.580022
H        1.984701   -2.676144   -1.050601
H        2.269815   -2.379402    0.742068
H        2.277435    0.169398   -0.657628
H        3.412296   -0.797746   -1.617140
C        4.104033   -0.333186    0.434443
H        3.680804   -0.390109    1.444890
H        4.930956   -1.055595    0.397224
C        4.638763    1.077199    0.157941
H        3.806158    1.795048    0.203755
H        5.032201    1.122813   -0.866782
C        5.730720    1.496014    1.147409
H        6.592086    0.820218    1.096876
H        6.088035    2.507076    0.928931
H        5.358326    1.488308    2.178455

43
Pd-E-c_075, G=-822.321147 a.u.
C       -4.024706    0.139360    1.838801
C       -2.996753   -0.691382    1.281682
C       -2.089914   -0.434382    0.295055
C       -4.544074    1.294567    1.333752
C       -1.898932    0.856573   -0.395866
C       -4.144892    1.949997    0.126032
C       -3.025734    1.752257   -0.625361
H       -4.488611   -0.257582    2.738020
H       -2.941654   -1.667316    1.749757
H       -5.382250    1.738105    1.864320
H       -4.813671    2.734624   -0.221109
C       -0.425319    2.353785   -1.571923
H       -0.802789    3.226761   -1.025592
H        0.653551    2.457681   -1.689623
H       -0.873551    2.352481   -2.575147
H       -2.920488    2.389608   -1.498313
C       -1.009066   -2.633456    0.780079
H       -0.731022   -2.287973    1.776817
H       -1.937762   -3.215811    0.829871
H       -0.221182   -3.279125    0.392592
C       -1.545464   -1.977904   -1.494934
H       -1.605459   -1.147112   -2.197335
H       -0.794324   -2.687951   -1.844537
H       -2.520412   -2.476488   -1.427538
N       -0.703309    1.106284   -0.862551
N       -1.141143   -1.472485   -0.138068
Pd       0.741885   -0.427375   -0.417348
C        2.239837   -1.756565    0.026283
C        3.112025   -0.615624   -0.327118
H        2.223885   -2.604386   -0.660257
H        2.214013   -2.047952    1.077728
H        2.391034    0.305932   -0.645291
H        3.640197   -0.755698   -1.276203
C        4.001727   -0.007338    0.766316
H        3.415629    0.102479    1.687850
H        4.790653   -0.740503    0.981111
C        4.634741    1.334763    0.380332
H        3.838174    2.064250    0.170550
H        5.198878    1.214948   -0.554894
C        5.559251    1.887368    1.469910
H        6.386739    1.198322    1.674770
H        5.992065    2.846192    1.167493
H        5.016442    2.047043    2.409097

33
Pd-E-c_076, G=-724.358931 a.u.
C       -4.792988   -0.479493    0.607458
C       -3.706740   -1.293157    0.560980
C       -2.414717   -0.732036    0.247623
C       -2.309200    0.759795   -0.020401
C       -3.527769    1.553296    0.051203
C       -4.702854    0.950236    0.351076
H       -5.768591   -0.895338    0.842313
H       -3.761533   -2.359695    0.749648
H       -3.493861    2.619447   -0.134724
H       -5.613853    1.538020    0.405429
O       -1.390058   -1.444929    0.193016
N       -1.107710    1.168782   -0.291170
C       -0.781644    2.555736   -0.580017
H       -0.019123    2.878566    0.137576
H       -0.325213    2.593570   -1.575619
H       -1.627522    3.244627   -0.543436
Pd       0.414306   -0.431532   -0.288213
C        1.821887   -1.908551   -0.296984
C        2.735978   -0.801728   -0.617740
H        1.566325   -2.617629   -1.084688
H        1.881832   -2.349291    0.699188
H        2.045847    0.211692   -0.681849
H        3.091380   -0.818919   -1.653210
C        3.825170   -0.421618    0.394421
H        3.400074   -0.434493    1.405958
H        4.578803   -1.219610    0.360046
C        4.491107    0.930904    0.114510
H        3.729965    1.724774    0.154529
H        4.889446    0.935485   -0.909329
C        5.615636    1.249756    1.104901
H        6.409359    0.495399    1.059408
H        6.067554    2.221580    0.883246
H        5.242245    1.281435    2.135183

35
Pd-E-c_077, G=-763.264269 a.u.
C       -4.672403   -1.015715    0.625205
C       -3.350695   -1.441722    0.481768
C       -2.165174   -0.744122    0.178356
C       -5.210440    0.258221    0.505491
C       -2.043192    0.716250   -0.075476
C       -4.498018    1.426906    0.202082
C       -3.149364    1.621802   -0.045235
H       -5.378659   -1.808765    0.866816
H       -3.168952   -2.504201    0.623978
H       -6.281171    0.362631    0.660298
H       -5.097900    2.334900    0.150976
O       -1.086586   -1.455878    0.118324
N       -0.802068    1.114224   -0.337057
H       -2.886875    2.653070   -0.254394
C       -0.527495    2.514522   -0.606300
H       -1.069819    2.883599   -1.490967
H       -0.795944    3.163225    0.242314
H        0.540941    2.636122   -0.795025
Pd       0.639061   -0.448024   -0.316973
C        2.068527   -1.907305   -0.309276
C        2.966503   -0.765772   -0.609962
H        1.896093   -2.631767   -1.105313
H        2.169377   -2.365983    0.675577
H        2.291394    0.231107   -0.694282
H        3.372859   -0.790185   -1.627336
C        4.030466   -0.394634    0.431289
H        3.570955   -0.405595    1.428004
H        4.788701   -1.189971    0.426958
C        4.705106    0.959713    0.183573
H        3.941348    1.750788    0.195164
H        5.142994    0.969774   -0.824741
C        5.790045    1.283386    1.215880
H        6.586428    0.529269    1.204272
H        6.250434    2.257294    1.016240
H        5.374958    1.312073    2.230644

39
Pd-E-c_078, G=-802.904745 a.u.
C       -4.587828   -0.414481    1.135897
C       -3.360766   -1.047274    0.779530
C       -2.244235   -0.547833    0.165810
C       -5.024837    0.839435    0.814034
C       -1.950069    0.841157   -0.225696
C       -4.319110    1.805046    0.042088
C       -3.025842    1.798630   -0.402196
H       -5.267564   -1.042328    1.705697
H       -3.315567   -2.090968    1.068291
H       -6.021157    1.120430    1.143136
H       -4.890415    2.692319   -0.221740
O       -1.183356   -1.393586   -0.113891
N       -0.698011    1.150957   -0.476897
H       -2.739440    2.672968   -0.975553
C       -0.342362    2.518762   -0.855632
H        0.743261    2.613932   -0.848091
H       -0.693925    2.761531   -1.867854
H       -0.756136    3.256805   -0.157317
C       -1.336431   -2.826963    0.002019
H       -2.227629   -3.147366   -0.543346
H       -0.445718   -3.251200   -0.456306
H       -1.394136   -3.121265    1.053639
Pd       0.760635   -0.415790   -0.393914
C        2.254295   -1.839957   -0.325401
C        3.104962   -0.669047   -0.538998
H        2.124199   -2.535464   -1.155447
H        2.278613   -2.309139    0.659330
H        2.333516    0.309387   -0.637116
H        3.535776   -0.613376   -1.543812
C        4.070830   -0.225869    0.565969
H        3.572376   -0.314855    1.539317
H        4.897206   -0.949634    0.567224
C        4.627065    1.191184    0.381214
H        3.794509    1.910483    0.387324
H        5.098799    1.270781   -0.607834
C        5.639760    1.572275    1.465723
H        6.501463    0.894951    1.459291
H        6.014590    2.588737    1.310408
H        5.188517    1.531199    2.464036

43
Pd-E-c_079, G=-1108.974979 a.u.
C        4.393846   -0.234842    1.605000
C        3.308162    0.571498    1.126479
C        2.263706    0.264312    0.299291
C        4.795444   -1.449841    1.134289
C        1.944704   -1.050448   -0.286323
C        4.209684   -2.188470    0.054839
C        3.009875   -2.012198   -0.564740
H        4.995129    0.218444    2.388897
H        3.328914    1.586631    1.515961
H        5.688798   -1.884120    1.575576
H        4.805189   -3.024302   -0.306213
C        0.339403   -2.571394   -1.237308
H        0.739377   -3.416518   -0.664182
H       -0.747819   -2.655994   -1.255974
H        0.698467   -2.651228   -2.272759
H        2.789054   -2.710761   -1.365799
C        1.053670    2.841446    1.215591
H        0.839184    2.391070    2.188430
H        2.016179    3.362018    1.251483
H        0.273550    3.577292    0.997295
C        1.638156    2.407861   -1.606840
H        1.714895    1.689867   -2.427571
H        0.936592    3.194808   -1.900082
H        2.621647    2.850818   -1.417853
N        0.703230   -1.283942   -0.641577
P        1.000777    1.560458   -0.099335
Pd      -0.817437    0.269601   -0.415525
C       -2.382607    1.567681   -0.217136
C       -3.288152    0.392291   -0.475497
H       -2.375009    2.343386   -0.984097
H       -2.437713    1.988457    0.788922
H       -2.643093   -0.558346   -0.635636
H       -3.790831    0.476346   -1.445805
C       -4.268325    0.020915    0.650252
H       -3.716249   -0.052367    1.597043
H       -4.974794    0.853657    0.764767
C       -5.038535   -1.279485    0.392251
H       -4.323657   -2.108250    0.278928
H       -5.572985   -1.201040   -0.564566
C       -6.033214   -1.612068    1.509241
H       -6.782707   -0.819964    1.621287
H       -6.564907   -2.545309    1.297334
H       -5.524275   -1.729061    2.473474

33
Pd-E-c_080, G=-1047.338480 a.u.
C       -2.569138   -0.591157    0.240125
C       -2.286777    0.856935   -0.026700
C       -3.415099    1.780285    0.011331
C       -4.665425    1.330492    0.280720
C       -4.919117   -0.066842    0.536711
C       -3.911790   -0.989698    0.517045
H       -3.252534    2.833044   -0.177379
H       -5.498334    2.026026    0.306664
H       -5.935846   -0.383980    0.748505
H       -4.111161   -2.038563    0.710014
N       -1.047793    1.182865   -0.273710
C       -0.617822    2.543256   -0.551706
H       -1.404754    3.298346   -0.528941
H        0.154952    2.807620    0.179746
H       -0.141805    2.550036   -1.539614
S       -1.351090   -1.750335    0.221010
Pd       0.478342   -0.400027   -0.284612
C        1.978130   -1.782166   -0.330382
C        2.876997   -0.633419   -0.640206
H        1.789108   -2.503451   -1.126198
H        2.090709   -2.246079    0.651163
H        2.217772    0.345550   -0.681605
H        3.245910   -0.664191   -1.671354
C        3.983116   -0.307849    0.377404
H        3.551598   -0.292605    1.386824
H        4.699175   -1.139744    0.355837
C        4.712156    1.010949    0.094695
H        3.987856    1.839167    0.120396
H        5.119944    0.989480   -0.925215
C        5.840932    1.287302    1.093201
H        6.599358    0.496694    1.062290
H        6.339549    2.235269    0.867852
H        5.459782    1.345384    2.119562

35
Pd-E-c_081, G=-1086.251895 a.u.
C       -5.302838    0.645767    0.446246
C       -4.901554   -0.664046    0.598231
C       -3.611365   -1.216693    0.481339
C       -4.463312    1.733226    0.130896
C       -2.367769   -0.659773    0.193123
C       -3.104726    1.777773   -0.088866
C       -2.076298    0.765493   -0.076577
H       -6.359126    0.865985    0.578123
H       -5.680860   -1.384034    0.841222
H       -3.575638   -2.291350    0.648883
H       -4.965342    2.696041    0.046833
H       -2.738923    2.772181   -0.315141
N       -0.812235    1.083694   -0.314809
C       -0.445940    2.467531   -0.588277
H       -0.691964    3.138319    0.248656
H        0.632305    2.520444   -0.749400
H       -0.937581    2.859383   -1.491480
S       -1.048635   -1.809926    0.160680
Pd       0.706369   -0.420197   -0.311486
C        2.259247   -1.742716   -0.338181
C        3.148267   -0.562950   -0.631493
H        2.161641   -2.477211   -1.138898
H        2.418018   -2.217222    0.632539
H        2.492245    0.392320   -0.695011
H        3.569647   -0.604741   -1.643434
C        4.226017   -0.241391    0.414644
H        3.759992   -0.220761    1.408962
H        4.946119   -1.071397    0.426174
C        4.966041    1.077435    0.161801
H        4.240165    1.903810    0.155468
H        5.414653    1.056536   -0.841663
C        6.054050    1.363156    1.202338
H        6.814001    0.572227    1.208215
H        6.562374    2.312066    0.997515
H        5.630175    1.422569    2.212225

39
Pd-E-c_082, G=-1125.902548 a.u.
C       -5.137801    0.895867   -0.504674
C       -4.784453   -0.394545   -0.768181
C       -3.551358   -1.044725   -0.435854
C       -4.343980    1.885883    0.161343
C       -2.362121   -0.520303   -0.013545
C       -3.013185    1.882099    0.452381
C       -1.982861    0.892813    0.141116
H       -6.146577    1.199772   -0.771601
H       -5.532665   -1.034379   -1.228140
H       -3.567653   -2.125183   -0.561772
H       -4.883953    2.782255    0.458573
H       -2.644779    2.764142    0.966889
N       -0.714531    1.212460    0.084933
C       -0.304118    2.610471    0.234230
H       -0.401005    2.947824    1.275486
H        0.745156    2.700376   -0.047353
H       -0.890935    3.281307   -0.404726
S       -1.052505   -1.749133    0.269936
C       -1.044939   -1.834615    2.111522
H       -0.225462   -2.501118    2.389330
H       -0.886888   -0.846803    2.545546
H       -1.995324   -2.259865    2.440889
Pd       0.760862   -0.357103   -0.246737
C        2.262262   -1.686412   -0.665603
C        3.075085   -0.468528   -0.927957
H        1.989805   -2.302727   -1.522464
H        2.529133   -2.271496    0.216336
H        2.381082    0.479833   -0.746631
H        3.300220   -0.336815   -1.991895
C        4.295989   -0.217410   -0.028719
H        4.007627   -0.366218    1.020219
H        5.037052   -0.993073   -0.262662
C        4.924133    1.169346   -0.210551
H        4.176388    1.940634    0.028142
H        5.188281    1.312720   -1.267311
C        6.166969    1.374890    0.661474
H        6.946575    0.643579    0.418909
H        6.589890    2.373435    0.512328
H        5.928432    1.268467    1.726397

33
Pd-E-c_083, G=-1109.537469 a.u.
C        2.643196   -0.452416   -0.254074
C        2.155899    0.843626    0.064099
C        3.185397    1.837260    0.068275
C        4.511948    1.535722   -0.214246
C        4.922787    0.234556   -0.521294
C        3.958120   -0.775542   -0.538772
H        2.916875    2.861182    0.300519
H        5.244333    2.339647   -0.193793
H        5.960306    0.005186   -0.740976
H        4.225472   -1.802345   -0.770463
N        0.847723    1.080309    0.329734
C        0.471891    2.445283    0.644935
H        0.688641    3.147899   -0.178382
H       -0.603316    2.490188    0.837362
H        0.983350    2.831896    1.543465
Cl       1.440299   -1.799519   -0.289100
Pd      -0.518581   -0.512650    0.277336
C       -2.055097   -1.900104    0.282484
C       -2.861875   -0.710293    0.618437
H       -1.903020   -2.642062    1.066470
H       -2.200919   -2.332125   -0.708682
H       -2.106252    0.238888    0.696695
H       -3.235840   -0.715189    1.648084
C       -3.919945   -0.240819   -0.389137
H       -3.488718   -0.269731   -1.397916
H       -4.736194   -0.976406   -0.374703
C       -4.481238    1.156371   -0.100588
H       -3.660189    1.887105   -0.123328
H       -4.888320    1.181489    0.920170
C       -5.567235    1.577582   -1.095841
H       -6.418061    0.885829   -1.071856
H       -5.945877    2.579755   -0.867579
H       -5.179770    1.592970   -2.121658

41
Pd-E-c_084, G=-783.852913 a.u.
C       -3.393222   -1.601987   -0.133191
C       -2.262135   -0.796187   -0.050153
C       -2.338649    0.616922   -0.214775
C       -3.636797    1.151634   -0.453598
C       -4.756327    0.330503   -0.531167
C       -4.655438   -1.054193   -0.374940
H       -3.294973   -2.677805   -0.005202
H       -3.756298    2.221538   -0.578427
H       -5.727549    0.784575   -0.716412
H       -5.531619   -1.692224   -0.435547
C       -1.317515    2.810582   -0.291497
H       -0.327494    3.262697   -0.224998
H       -1.748882    3.096353   -1.266296
H       -1.948188    3.267015    0.491620
C       -0.897740   -2.085304    1.512655
H        0.120136   -2.439440    1.705671
H       -1.192693   -1.391749    2.302477
H       -1.577177   -2.949553    1.525946
N       -1.208623    1.375573   -0.146950
N       -0.933794   -1.378100    0.210678
C       -0.522980   -2.291686   -0.881931
H        0.494121   -2.650629   -0.693530
H       -1.193234   -3.159906   -0.958176
H       -0.542050   -1.746099   -1.827279
Pd       0.476724    0.362179    0.286947
C        1.905547    1.795459    0.407483
C        2.854492    0.664808    0.689379
H        1.728416    2.490172    1.230326
H        2.059545    2.312440   -0.542667
H        2.247045   -0.335482    0.690459
H        3.233079    0.682058    1.718391
C        3.985131    0.436603   -0.324143
H        3.560731    0.443814   -1.336966
H        4.667155    1.296249   -0.266354
C        4.772955   -0.859626   -0.100618
H        4.085317   -1.715982   -0.163114
H        5.179147   -0.867231    0.920899
C        5.913758   -1.048474   -1.106035
H        6.637262   -0.226532   -1.043151
H        6.455067   -1.983456   -0.923417
H        5.534276   -1.077682   -2.134721

35
Pd-E-c_085, G=-763.264269 a.u.
C       -4.672407   -1.015719    0.625199
C       -3.350699   -1.441724    0.481764
C       -2.165177   -0.744123    0.178352
C       -5.210446    0.258216    0.505482
C       -2.043196    0.716249   -0.075475
C       -4.498024    1.426902    0.202074
C       -3.149370    1.621799   -0.045238
H       -5.378662   -1.808771    0.866809
H       -3.168954   -2.504203    0.623974
H       -6.281178    0.362624    0.660286
H       -5.097907    2.334895    0.150964
O       -1.086589   -1.455879    0.118320
N       -0.802071    1.114226   -0.337045
C       -0.527496    2.514525   -0.606284
H       -0.795959    3.163228    0.242326
H        0.540942    2.636127   -0.794992
H       -1.069808    2.883599   -1.490960
H       -2.886882    2.653067   -0.254397
Pd       0.639060   -0.448019   -0.316963
C        2.068526   -1.907297   -0.309292
C        2.966501   -0.765761   -0.609969
H        1.896088   -2.631751   -1.105337
H        2.169381   -2.365986    0.675555
H        2.291392    0.231119   -0.694267
H        3.372846   -0.790160   -1.627348
C        4.030476   -0.394639    0.431276
H        3.570977   -0.405613    1.427995
H        4.788709   -1.189978    0.426924
C        4.705117    0.959709    0.183570
H        3.941361    1.750786    0.195182
H        5.142993    0.969784   -0.824749
C        5.790068    1.283364    1.215870
H        6.586449    0.529245    1.204241
H        6.250458    2.257274    1.016238
H        5.374994    1.312038    2.230638

37
Pd-E-c_086, G=-764.422441 a.u.
C       -3.763400   -0.779271    0.495184
C       -2.466416   -0.392557    0.209566
C       -2.084669    0.957497   -0.046887
C       -3.144060    1.901028    0.007773
C       -4.454685    1.517531    0.294627
C       -4.781764    0.186688    0.540435
H       -4.004784   -1.819746    0.684114
H       -2.926089    2.946600   -0.178233
H       -5.230177    2.279689    0.324804
H       -5.801179   -0.112002    0.763472
C       -0.433485    2.622438   -0.574877
H        0.639278    2.696706   -0.774493
H       -0.962295    3.038479   -1.451090
H       -0.657703    3.286440    0.279150
C       -1.660281   -2.693880    0.380139
H       -0.707731   -3.211797    0.279589
H       -2.060709   -2.839677    1.389823
H       -2.373451   -3.074762   -0.359667
N       -0.780900    1.243135   -0.315565
O       -1.394712   -1.312644    0.146580
Pd       0.491816   -0.400366   -0.312826
C        1.930042   -1.900419   -0.348601
C        2.791642   -0.746128   -0.642487
H        1.747004   -2.607734   -1.158139
H        2.052325   -2.369635    0.629178
H        2.073964    0.263274   -0.696386
H        3.164578   -0.722832   -1.671904
C        3.860760   -0.344514    0.380706
H        3.428939   -0.403067    1.387791
H        4.656156   -1.101633    0.333989
C        4.462117    1.046945    0.150417
H        3.662496    1.799097    0.206082
H        4.869329    1.103621   -0.869080
C        5.560473    1.393828    1.160646
H        6.391209    0.679673    1.105779
H        5.967561    2.393631    0.974792
H        5.174104    1.376608    2.186876

41
Pd-E-c_087, G=-1070.491335 a.u.
C        3.601668    1.296858   -0.272847
C        2.384946    0.624323   -0.114248
C        2.302924   -0.804108   -0.213087
C        3.533335   -1.480357   -0.480827
C        4.724663   -0.784957   -0.633220
C        4.784780    0.611221   -0.533188
H        3.623177    2.382848   -0.190301
H        3.546056   -2.559712   -0.568710
H        5.633448   -1.348349   -0.836092
H        5.723725    1.142490   -0.654595
C        1.131826   -2.906862   -0.171634
H        0.128259   -3.302224   -0.024720
H        1.480436   -3.243203   -1.163206
H        1.788010   -3.376239    0.581297
C        1.108949    2.514795    1.730447
H        0.215213    3.110457    1.945749
H        1.306282    1.861036    2.584726
H        1.961895    3.189557    1.598025
N        1.115952   -1.459511   -0.058214
C        0.617040    2.747947   -1.099397
H       -0.280773    3.344743   -0.905285
H        1.482670    3.417284   -1.154559
H        0.499515    2.244173   -2.063004
P        0.827522    1.472051    0.226257
Pd      -0.614169   -0.411675    0.325038
C       -2.028864   -1.927301    0.446539
C       -2.954598   -0.789666    0.680054
H       -1.831173   -2.587244    1.290846
H       -2.134924   -2.454675   -0.502391
H       -2.323281    0.230802    0.675666
H       -3.344684   -0.759169    1.704008
C       -4.053421   -0.540595   -0.362869
H       -3.609326   -0.596229   -1.365427
H       -4.772769   -1.368220   -0.293340
C       -4.788630    0.794068   -0.193134
H       -4.063943    1.617763   -0.267427
H       -5.213677    0.849253    0.819235
C       -5.901239    0.998905   -1.226587
H       -6.660020    0.210203   -1.154119
H       -6.405822    1.960794   -1.082746
H       -5.501272    0.981116   -2.247736

35
Pd-E-c_088, G=-1086.251893 a.u.
C       -4.463508    1.733077    0.130374
C       -5.303154    0.645468    0.444923
C       -4.901828   -0.664335    0.596988
C       -3.104793    1.777791   -0.088592
C       -3.611492   -1.216808    0.480822
C       -2.076357    0.765573   -0.076186
C       -2.367835   -0.659726    0.193224
H       -4.965554    2.695883    0.046314
H       -6.359548    0.865575    0.576128
H       -5.681191   -1.384454    0.839399
H       -2.738952    2.772307   -0.314330
H       -3.575731   -2.291472    0.648327
S       -1.048532   -1.809714    0.161374
N       -0.812218    1.083835   -0.313921
C       -0.445785    2.467712   -0.586937
H       -0.692535    3.138436    0.249836
H        0.632588    2.520738   -0.747132
H       -0.936723    2.859603   -1.490513
Pd       0.706342   -0.420085   -0.311140
C        2.259193   -1.742696   -0.338572
C        3.148201   -0.562950   -0.631923
H        2.161208   -2.477001   -1.139414
H        2.418252   -2.217441    0.631984
H        2.492199    0.392358   -0.695114
H        3.569297   -0.604560   -1.643993
C        4.226267   -0.241621    0.413944
H        3.760588   -0.221324    1.408434
H        4.946436   -1.071580    0.424986
C        4.966117    1.077333    0.161259
H        4.240187    1.903665    0.155487
H        5.414339    1.056805   -0.842388
C        6.054509    1.362763    1.201470
H        6.814522    0.571890    1.206768
H        6.562682    2.311785    0.996789
H        5.631028    1.421783    2.211546

37
Pd-E-c_089, G=-1087.430144 a.u.
C       -2.580503   -0.362782    0.006095
C       -2.136321    0.998590    0.007925
C       -3.183393    1.966528    0.125707
C       -4.517473    1.593772    0.205516
C       -4.915862    0.249638    0.175025
C       -3.926512   -0.725124    0.067532
H       -2.928622    3.020023    0.145159
H       -5.272299    2.373464    0.286326
H       -5.964088   -0.027102    0.224860
H       -4.196040   -1.778748    0.030181
N       -0.820836    1.294734   -0.101834
C       -0.438802    2.692763   -0.092554
H       -0.729334    3.209411    0.838900
H        0.648589    2.772154   -0.181316
H       -0.880223    3.262733   -0.928897
S       -1.343146   -1.655003   -0.105305
C       -1.204515   -2.201908    1.651112
H       -2.146058   -2.677917    1.935771
H       -0.388913   -2.926801    1.712529
H       -1.002856   -1.345899    2.295900
Pd       0.530502   -0.297321   -0.384907
C        2.035115   -1.669541   -0.698030
C        2.908155   -0.462315   -0.829457
H        1.877265   -2.254647   -1.604670
H        2.226353   -2.298295    0.174911
H        2.242632    0.501743   -0.694785
H        3.268861   -0.314035   -1.854002
C        4.033995   -0.294054    0.201980
H        3.623201   -0.459173    1.206993
H        4.768888   -1.092691    0.030115
C        4.732719    1.069434    0.144619
H        3.992117    1.862910    0.320455
H        5.124636    1.234589   -0.869019
C        5.871727    1.200338    1.161134
H        6.645910    0.442457    0.989610
H        6.349098    2.184418    1.098192
H        5.504018    1.073040    2.186622

37
Pd-E-c_090, G=-1149.219377 a.u.
C        2.602765   -0.591032   -0.279863
C        2.271442    0.737475    0.001464
C        3.322659    1.666800   -0.017156
C        4.630189    1.280797   -0.302197
C        4.922376   -0.055460   -0.578082
C        3.901259   -1.003314   -0.567721
H        3.115282    2.710625    0.195314
H        5.419071    2.025980   -0.307922
H        5.938165   -0.365315   -0.801028
H        4.106486   -2.047229   -0.779370
N        0.900785    1.167372    0.305648
C        0.435684    2.165495   -0.704353
H       -0.595320    2.444580   -0.474946
H        1.053761    3.071319   -0.693707
H        0.476435    1.718248   -1.699531
C        0.836761    1.755647    1.678061
H       -0.196051    2.039997    1.892183
H        1.164874    1.010950    2.405945
H        1.470604    2.646112    1.766860
Cl       1.354606   -1.869726   -0.287698
Pd      -0.594342   -0.539645    0.266414
C       -2.110280   -1.926357    0.293891
C       -2.949369   -0.759969    0.615243
H       -1.904447   -2.647277    1.085461
H       -2.214223   -2.366815   -0.698841
H       -2.200669    0.200877    0.661849
H       -3.296752   -0.753112    1.653742
C       -4.026721   -0.325949   -0.389175
H       -3.613246   -0.367609   -1.404841
H       -4.823479   -1.080225   -0.343016
C       -4.613018    1.062960   -0.109823
H       -3.809236    1.813140   -0.162940
H       -4.998512    1.095243    0.918400
C       -5.729280    1.439091   -1.089416
H       -6.563479    0.730845   -1.030050
H       -6.123212    2.435918   -0.868431
H       -5.366914    1.444055   -2.124080

37
Pd-E-c_091, G=-788.852698 a.u.
C        2.488926   -0.751562   -0.293835
C        2.312704    0.601741   -0.018284
C        3.459225    1.407153   -0.071025
C        4.703317    0.861428   -0.385262
C        4.829592   -0.503725   -0.654160
C        3.706222   -1.329417   -0.609080
H        3.380076    2.469790    0.135289
H        5.575880    1.505545   -0.419676
H        5.797448   -0.928958   -0.898584
H        3.761287   -2.393663   -0.811174
N        0.987953    1.138981    0.309266
C        0.578408    2.167260   -0.692997
H       -0.427376    2.516564   -0.448321
H        1.259984    3.026654   -0.689148
H        0.574260    1.720877   -1.689392
C        0.989090    1.732067    1.679950
H       -0.018378    2.084896    1.912175
H        1.281303    0.969521    2.404634
H        1.683803    2.577869    1.751186
F        1.384070   -1.594649   -0.254864
Pd      -0.522331   -0.544780    0.264436
C       -1.966595   -2.013534    0.256287
C       -2.844874   -0.897246    0.591732
H       -1.705997   -2.728958    1.036905
H       -2.025501   -2.432909   -0.749285
H       -2.093618    0.108244    0.659928
H       -3.181154   -0.895756    1.633488
C       -3.918611   -0.446736   -0.405184
H       -3.510345   -0.486709   -1.422686
H       -4.718593   -1.198062   -0.356999
C       -4.498164    0.943143   -0.115475
H       -3.691856    1.690205   -0.171358
H       -4.876635    0.972102    0.915416
C       -5.619522    1.326473   -1.086289
H       -6.456075    0.621328   -1.023683
H       -6.007837    2.323955   -0.858834
H       -5.264048    1.334036   -2.123272

39
Pd-E-c_092, G=-802.923701 a.u.
C       -4.659740   -1.255141    0.235975
C       -3.350323   -1.544981    0.516751
C       -2.148744   -0.767547    0.342471
C       -5.220926   -0.069221   -0.306815
C       -2.128217    0.661454    0.023271
C       -4.562788    1.099241   -0.596658
C       -3.191969    1.422927   -0.400881
H       -5.366351   -2.058167    0.431926
H       -3.130996   -2.543245    0.886844
H       -6.290089   -0.091803   -0.499482
H       -5.166768    1.910890   -0.993671
O       -1.056243   -1.396181    0.511974
N       -0.811760    1.268736    0.184843
C       -0.610911    1.636106    1.622445
H       -0.752896    0.756762    2.253262
H        0.408627    2.005079    1.753295
H       -1.320866    2.418702    1.922146
H       -2.963415    2.458414   -0.631325
C       -0.537110    2.441141   -0.678649
H        0.519805    2.694068   -0.574396
H       -0.739946    2.186558   -1.721003
H       -1.122922    3.325099   -0.392482
Pd       0.688212   -0.444418   -0.138803
C        2.021364   -1.963998   -0.357822
C        2.926103   -0.879347   -0.787112
H        1.648831   -2.654810   -1.114142
H        2.210902   -2.428547    0.610820
H        2.283225    0.153482   -0.747547
H        3.144297   -0.899770   -1.859931
C        4.159369   -0.568562    0.071862
H        3.874026   -0.580188    1.131552
H        4.864844   -1.397701   -0.071868
C        4.843468    0.758210   -0.278362
H        4.130949    1.583689   -0.128655
H        5.101826    0.763598   -1.346204
C        6.103008    1.012211    0.556001
H        6.848962    0.225217    0.396578
H        6.564933    1.967449    0.287296
H        5.872030    1.041789    1.627397

37
Pd-E-c_093, G=-764.459739 a.u.
C        4.711328   -0.713748   -0.683146
C        3.539115   -1.450802   -0.581574
C        2.307604   -0.827795   -0.262021
C        2.323545    0.572906   -0.051801
C        3.510349    1.303686   -0.156793
C        4.711411    0.671518   -0.472171
H        5.640118   -1.223055   -0.930207
H        3.531149   -2.524623   -0.743789
H        3.499413    2.378753    0.009290
H        5.629117    1.246499   -0.551992
O        1.209478   -1.559945   -0.172594
N        1.043819    1.221359    0.281422
C        1.089256    1.851306    1.622081
H        1.826122    2.666477    1.663151
H        0.102519    2.258323    1.865011
H        1.358081    1.095267    2.362421
C        0.660155    2.221642   -0.742249
H        1.379762    3.051736   -0.789724
H        0.618550    1.734827   -1.718605
H       -0.327006    2.627911   -0.499708
Pd      -0.434002   -0.474309    0.286166
C       -1.848242   -1.923239    0.318754
C       -2.782509   -0.802240    0.636911
H       -1.649860   -2.645146    1.111310
H       -1.962687   -2.390409   -0.660866
H       -2.149687    0.199077    0.699863
H       -3.172338   -0.850953    1.660342
C       -3.886009   -0.491152   -0.383387
H       -3.446433   -0.476186   -1.389307
H       -4.599791   -1.326316   -0.367420
C       -4.627953    0.824527   -0.119969
H       -3.907806    1.655785   -0.141487
H       -5.047755    0.809028    0.895890
C       -5.746674    1.092989   -1.131900
H       -6.501138    0.297319   -1.108729
H       -6.254943    2.040326   -0.920808
H       -5.352124    1.146041   -2.153873

41
Pd-E-c_094, G=-804.116073 a.u.
C       -3.711202    1.007125   -0.510116
C       -2.426533    0.538725   -0.230610
C       -2.191932   -0.829920   -0.019747
C       -3.273152   -1.712536   -0.096625
C       -4.559867   -1.254737   -0.375520
C       -4.774431    0.106014   -0.581407
H       -3.897210    2.061098   -0.673070
H       -3.110191   -2.773635    0.063685
H       -5.384438   -1.957706   -0.430306
H       -5.770114    0.479018   -0.799255
C       -0.378436   -2.271161   -0.775205
H        0.646853   -2.576959   -0.553120
H       -1.011715   -3.166052   -0.810915
H       -0.406215   -1.777627   -1.748703
C       -1.534228    2.810579   -0.356884
H       -0.555842    3.272761   -0.247200
H       -1.921571    2.987941   -1.363820
H       -2.221152    3.203521    0.397555
N       -0.837259   -1.316985    0.275879
C       -0.792784   -1.970392    1.616726
H       -1.440341   -2.854892    1.654971
H        0.234132   -2.278869    1.827097
H       -1.119424   -1.258231    2.377093
O       -1.329819    1.396432   -0.149250
Pd       0.553981    0.436141    0.299748
C        1.975283    1.919744    0.371700
C        2.869691    0.789565    0.647501
H        1.739638    2.598133    1.192456
H        2.060135    2.401887   -0.603665
H        2.154851   -0.222922    0.660956
H        3.215286    0.747614    1.685392
C        3.957356    0.428119   -0.371674
H        3.543718    0.503179   -1.385246
H        4.732089    1.202370   -0.289841
C        4.584780   -0.954092   -0.154165
H        3.803784   -1.724482   -0.243185
H        4.970439   -1.021394    0.872333
C        5.712411   -1.252077   -1.147477
H        6.525163   -0.522764   -1.054514
H        6.135696   -2.245783   -0.971222
H        5.350925   -1.220996   -2.182013

45
Pd-E-c_095, G=-1110.176521 a.u.
C        2.380447   -0.605813   -0.231305
C        2.286890    0.788738   -0.090853
C        3.449200    1.567759   -0.220009
C        4.683520    0.982304   -0.483385
C        4.767741   -0.404203   -0.621727
C        3.625253   -1.191613   -0.496656
H        3.386865    2.647248   -0.112786
H        5.571210    1.599541   -0.579912
H        5.723042   -0.877298   -0.827347
H        3.717765   -2.266696   -0.608515
N        1.185498   -1.481860   -0.105081
P        0.658052    1.550544    0.256043
C        0.972427   -2.230485   -1.383886
H        1.839081   -2.856059   -1.626088
H        0.094923   -2.869306   -1.278503
H        0.809374   -1.517763   -2.194037
C        1.386107   -2.448730    1.020029
H        0.504352   -3.085042    1.101779
H        2.264426   -3.081051    0.847484
H        1.522701   -1.893985    1.949806
C        0.417640    2.817024   -1.064156
H       -0.517914    3.354114   -0.877994
H        1.239421    3.540042   -1.086820
H        0.346756    2.326893   -2.039104
C        0.901868    2.556623    1.783377
H        1.706987    3.288585    1.662496
H       -0.026625    3.089348    2.012588
H        1.139884    1.899992    2.624791
Pd      -0.690449   -0.395307    0.315558
C       -2.104903   -1.950612    0.433582
C       -3.000234   -0.816310    0.672619
H       -1.871023   -2.600223    1.276117
H       -2.193860   -2.465157   -0.523423
H       -2.313455    0.223813    0.656031
H       -3.346751   -0.744774    1.708794
C       -4.095354   -0.502461   -0.355738
H       -3.677263   -0.591253   -1.366666
H       -4.853418   -1.291215   -0.259534
C       -4.754559    0.869901   -0.173724
H       -3.991400    1.655727   -0.276233
H       -5.147435    0.951358    0.849120
C       -5.884022    1.119371   -1.178439
H       -6.679531    0.372655   -1.074100
H       -6.332527    2.106209   -1.026643
H       -5.516329    1.074325   -2.210428

39
Pd-E-c_096, G=-1125.900400 a.u.
C        4.852229   -0.897725   -0.608023
C        3.571427   -1.382629   -0.483485
C        2.314716   -0.744367   -0.203521
C        5.322348    0.432443   -0.489943
C        2.162660    0.674631    0.022095
C        4.565261    1.545606   -0.216556
C        3.167891    1.623999    0.006425
H        5.609385   -1.645970   -0.828798
H        3.477794   -2.456998   -0.622173
H        6.389685    0.581394   -0.630203
H        5.091695    2.494629   -0.160461
N        0.804380    1.181598    0.301909
C        0.369398    2.156976   -0.740367
H        0.409568    1.679646   -1.721613
H       -0.661007    2.451391   -0.530217
H        0.989973    3.062733   -0.752088
H        2.833166    2.638601    0.203472
C        0.732324    1.791278    1.662480
H       -0.299854    2.092533    1.853414
H        1.029441    1.050057    2.407206
H        1.373295    2.677759    1.757520
S        0.996475   -1.843110   -0.162091
Pd      -0.783970   -0.465267    0.295089
C       -2.303583   -1.816455    0.328714
C       -3.197444   -0.650938    0.614798
H       -2.153323   -2.536342    1.133559
H       -2.420362   -2.289992   -0.647436
H       -2.534837    0.316459    0.656993
H       -3.589885   -0.675086    1.637572
C       -4.286962   -0.334872   -0.422462
H       -3.839115   -0.331713   -1.425068
H       -5.007115   -1.163456   -0.405398
C       -5.016701    0.989310   -0.168000
H       -4.288795    1.814775   -0.188906
H       -5.442653    0.980887    0.844762
C       -6.126495    1.260668   -1.188884
H       -6.888455    0.473170   -1.163622
H       -6.625672    2.212984   -0.983080
H       -5.726994    1.305812   -2.209026

37
Pd-E-c_097, G=-1087.457288 a.u.
C        2.527271   -0.705053   -0.262878
C        2.370211    0.676265   -0.042193
C        3.477637    1.531377   -0.107556
C        4.749732    1.040996   -0.390027
C        4.915702   -0.329687   -0.610790
C        3.822419   -1.184871   -0.547720
H        3.347310    2.596588    0.064453
H        5.597381    1.718382   -0.436854
H        5.900521   -0.732721   -0.832737
H        3.953584   -2.249582   -0.719488
N        1.037335    1.229211    0.260049
C        0.622907    2.204887   -0.778400
H       -0.389625    2.556318   -0.557727
H        1.293826    3.075043   -0.816640
H        0.625762    1.710419   -1.751702
C        1.021636    1.863924    1.601448
H        0.008783    2.214948    1.821316
H        1.313146    1.123003    2.348344
H        1.708609    2.720416    1.659182
S        1.193916   -1.873563   -0.203067
Pd      -0.513478   -0.416663    0.285987
C       -2.034090   -1.755230    0.350979
C       -2.977137   -0.613956    0.657216
H       -1.896085   -2.484940    1.150096
H       -2.189461   -2.239837   -0.615357
H       -2.374518    0.365764    0.699886
H       -3.377784   -0.679980    1.676540
C       -4.094626   -0.367406   -0.367868
H       -3.651303   -0.318870   -1.371789
H       -4.759504   -1.242274   -0.365109
C       -4.913477    0.901190   -0.101238
H       -4.242277    1.772839   -0.107123
H       -5.341310    0.852192    0.910237
C       -6.036508    1.116084   -1.121436
H       -6.743964    0.277978   -1.113690
H       -6.600926    2.030447   -0.906672
H       -5.636241    1.201807   -2.139055

41
Pd-E-c_098, G=-1127.116947 a.u.
C       -2.538775   -0.475222    0.020492
C       -2.233066    0.894532    0.043458
C       -3.284171    1.807546    0.200705
C       -4.601833    1.371869    0.326396
C       -4.896986    0.008200    0.286099
C       -3.865718   -0.912909    0.124412
H       -3.076679    2.872581    0.222801
H       -5.397623    2.100433    0.445839
H       -5.922671   -0.336670    0.369150
H       -4.087701   -1.974769    0.070571
N       -0.852003    1.376469   -0.105918
C       -0.426095    2.136781    1.104623
H        0.615346    2.443655    0.981240
H       -1.038798    3.033701    1.258883
H       -0.509846    1.494628    1.983711
C       -0.729340    2.236625   -1.320099
H        0.314037    2.541772   -1.432050
H       -1.034506    1.666159   -2.199530
H       -1.350507    3.137701   -1.245107
S       -1.264107   -1.734644   -0.194527
C       -1.192159   -2.479120    1.489697
H       -2.149447   -2.962973    1.694878
H       -0.401184   -3.232052    1.465837
H       -0.974235   -1.722614    2.243870
Pd       0.599500   -0.340865   -0.384114
C        2.093725   -1.702811   -0.688873
C        2.981658   -0.511226   -0.802095
H        1.902279   -2.272839   -1.598154
H        2.236012   -2.333083    0.191040
H        2.315768    0.455416   -0.645856
H        3.328177   -0.347391   -1.828304
C        4.109510   -0.364303    0.232458
H        3.703568   -0.543936    1.236782
H        4.833860   -1.166515    0.039740
C        4.817862    0.994636    0.185419
H        4.085853    1.792647    0.382325
H        5.199572    1.170365   -0.829659
C        5.968942    1.097095    1.191376
H        6.735085    0.338302    0.995104
H        6.451102    2.078187    1.136445
H        5.613954    0.955963    2.219136

31
Pd-E-c_099, G=-1128.613924 a.u.
C       -4.629156   -1.313359    0.593998
C       -5.370280   -0.104782    0.520658
C       -4.886017    1.154708    0.265323
C       -3.284938   -1.529292    0.434038
C       -3.546329    1.548600    0.016230
C       -2.190323   -0.631003    0.144114
C       -2.397204    0.798209   -0.036965
H       -5.215679   -2.203194    0.809456
H       -6.440541   -0.193419    0.686229
H       -5.608118    1.966189    0.248117
H       -2.934353   -2.553103    0.535512
H       -3.412748    2.612727   -0.160001
O       -1.046645   -1.168834    0.059178
Cl      -0.931627    1.732795   -0.384123
Pd       0.786391   -0.235571   -0.351576
C        2.079458   -1.793893   -0.324535
C        3.088705   -0.753467   -0.608448
H        1.798648   -2.479478   -1.124230
H        2.071427   -2.240633    0.670641
H        2.493564    0.295580   -0.688839
H        3.479591   -0.807873   -1.629936
C        4.172245   -0.477774    0.444379
H        3.710767   -0.449736    1.439555
H        4.851556   -1.340465    0.435342
C        4.965387    0.809801    0.190408
H        4.276865    1.667829    0.204027
H        5.399329    0.776776   -0.818289
C        6.077215    1.028750    1.221346
H        6.801791    0.206545    1.204182
H        6.621339    1.956018    1.016883
H        5.670825    1.096673    2.237277

31
Pd-E-c_100, G=-768.253408 a.u.
C       -4.716684   -0.961080    0.647226
C       -5.340343    0.297337    0.438061
C       -4.746193    1.480581    0.065856
C       -3.396485   -1.326339    0.538219
C       -3.374854    1.722440   -0.195921
C       -2.235641   -0.557140    0.180664
C       -2.325339    0.850551   -0.142887
H       -5.390365   -1.762914    0.939778
H       -6.415584    0.321017    0.592219
H       -5.394974    2.344624   -0.045064
H       -3.147366   -2.362963    0.749602
H       -3.102712    2.736300   -0.479460
O       -1.114773   -1.154604    0.156468
F       -1.112063    1.397895   -0.454263
Pd       0.704651   -0.246248   -0.339111
C        2.051820   -1.735078   -0.203873
C        3.028930   -0.686547   -0.579687
H        1.793174   -2.494236   -0.942695
H        2.068184   -2.103146    0.823240
H        2.406077    0.325634   -0.737695
H        3.418753   -0.817887   -1.594632
C        4.110907   -0.304626    0.441423
H        3.652550   -0.203069    1.433306
H        4.807587   -1.151312    0.500577
C        4.876560    0.973251    0.077292
H        4.170506    1.815252    0.022787
H        5.307885    0.865145   -0.927246
C        5.986878    1.299416    1.081108
H        6.728292    0.493588    1.128527
H        6.510993    2.217388    0.797716
H        5.582478    1.443187    2.089891

35
Pd-E-c_101, G=-783.515295 a.u.
C       -4.650514   -1.228922    0.589587
C       -5.290715    0.029186    0.513399
C       -4.696540    1.243804    0.260143
C       -3.321587   -1.545385    0.435343
C       -3.334127    1.541894    0.017626
C       -2.173521   -0.733824    0.154162
C       -2.230501    0.717298   -0.034265
H       -5.302784   -2.072887    0.801117
H       -6.365316    0.032514    0.672232
H       -5.354270    2.108688    0.240071
H       -3.049571   -2.592602    0.537159
H       -3.146142    2.595726   -0.153263
O       -0.984990    1.227182   -0.288537
O       -1.060451   -1.346173    0.071387
C       -0.796935    2.640086   -0.514803
H       -1.360096    2.962584   -1.395151
H       -1.094912    3.210073    0.369799
H        0.269837    2.763174   -0.692480
Pd       0.724576   -0.367817   -0.331395
C        2.096096   -1.842647   -0.350737
C        3.051854   -0.744187   -0.621993
H        1.855048   -2.530297   -1.161776
H        2.131916   -2.314914    0.632185
H        2.408082    0.271231   -0.673086
H        3.438928   -0.761688   -1.646186
C        4.132755   -0.445956    0.426883
H        3.679696   -0.458140    1.426295
H        4.847521   -1.278915    0.394960
C        4.870495    0.878131    0.195263
H        4.147174    1.706781    0.232434
H        5.296869    0.884990   -0.817225
C        5.980994    1.121950    1.222104
H        6.738478    0.330880    1.181722
H        6.485175    2.074991    1.033887
H        5.580891    1.150767    2.242409

33
Pd-E-c_102, G=-1010.969073 a.u.
C       -4.708970   -1.137849    0.597433
C       -3.485506   -1.724205    0.463588
C       -2.322326   -0.916279    0.198811
C       -2.510874    0.558103    0.083687
C       -3.831901    1.107860    0.235864
C       -4.891666    0.289264    0.483672
H       -5.579787   -1.756354    0.795803
H       -3.341751   -2.795889    0.547313
H       -3.976040    2.180085    0.151662
H       -5.888565    0.702142    0.598867
O       -1.189358   -1.467664    0.072270
C       -1.413089    3.207480   -0.346848
H       -1.847683    3.584017    0.586008
H       -0.475599    3.735214   -0.537743
H       -2.107430    3.411118   -1.169914
P       -1.064725    1.407895   -0.221588
Pd       0.577570   -0.332223   -0.328634
C        1.922067   -1.899861   -0.424410
C        2.890803   -0.824679   -0.664198
H        1.613155   -2.530223   -1.257823
H        1.923299   -2.395287    0.546962
H        2.257168    0.229991   -0.669768
H        3.253681   -0.794333   -1.697051
C        3.985754   -0.566120    0.380726
H        3.546837   -0.616705    1.385174
H        4.696355   -1.399830    0.305281
C        4.725051    0.763505    0.189046
H        4.006560    1.592907    0.269887
H        5.136159    0.807537   -0.828762
C        5.852304    0.961244    1.207551
H        6.605278    0.169245    1.124384
H        6.357972    1.918747    1.048776
H        5.468006    0.952026    2.234242

39
Pd-E-c_103, G=-1089.565150 a.u.
C        4.523067   -1.706241   -0.561268
C        3.183256   -1.910357   -0.378302
C        2.096493   -0.977946   -0.146306
C        5.260829   -0.488982   -0.578596
C        2.260784    0.470707   -0.063935
C        4.775647    0.782334   -0.412078
C        3.429610    1.187158   -0.183785
H        5.113642   -2.606137   -0.716355
H        2.830683   -2.938291   -0.403372
H        6.330686   -0.587641   -0.743590
H        5.498815    1.592419   -0.458079
O        0.955333   -1.521883   -0.015711
C        0.588416    2.629372   -1.132967
H        0.490167    2.109647   -2.090154
H       -0.300596    3.251945   -0.988941
H        1.468656    3.279923   -1.163442
H        3.326480    2.267050   -0.088828
C        1.015789    2.427668    1.732009
H        0.136048    3.045636    1.939086
H        1.188702    1.779662    2.595831
H        1.880041    3.085823    1.594784
P        0.666356    1.397450    0.240219
Pd      -0.837186   -0.455104    0.339825
C       -2.176523   -2.049085    0.444500
C       -3.130363   -0.962527    0.649956
H       -1.889589   -2.665069    1.295418
H       -2.177958   -2.565236   -0.515299
H       -2.476338    0.109816    0.643784
H       -3.504448   -0.894142    1.676554
C       -4.205651   -0.698328   -0.411369
H       -3.757100   -0.785508   -1.409043
H       -4.939621   -1.510700   -0.325072
C       -4.914167    0.653423   -0.263858
H       -4.174406    1.462529   -0.356161
H       -5.336353    0.734083    0.747304
C       -6.024082    0.853607   -1.300774
H       -6.797509    0.082593   -1.207519
H       -6.508131    1.827111   -1.173690
H       -5.627920    0.807764   -2.322121

29
Pd-E-c_104, G=-1027.915091 a.u.
C       -2.432894   -0.639061    0.246909
C       -2.467094    0.851716   -0.048586
C       -3.731019    1.526377    0.018938
C       -4.858396    0.831800    0.341913
C       -4.827923   -0.593833    0.625833
C       -3.674250   -1.306697    0.583602
H       -3.763436    2.590253   -0.191391
H       -5.813253    1.346176    0.392022
H       -5.762101   -1.087489    0.876819
H       -3.629820   -2.370188    0.791552
O       -1.360006   -1.273002    0.200682
S       -1.055775    1.640413   -0.434157
Pd       0.483412   -0.304042   -0.305636
C        1.829751   -1.861030   -0.237150
C        2.788674   -0.810674   -0.590590
H        1.530321   -2.580368   -0.999467
H        1.842521   -2.254412    0.780150
H        2.137092    0.233781   -0.704019
H        3.145460   -0.878558   -1.623622
C        3.880872   -0.424359    0.416381
H        3.447369   -0.382893    1.423505
H        4.607893   -1.247430    0.419481
C        4.591420    0.894088    0.086830
H        3.856405    1.712639    0.089111
H        4.996629    0.843701   -0.933002
C        5.719050    1.215059    1.072895
H        6.488257    0.434390    1.064114
H        6.203223    2.162045    0.815399
H        5.339776    1.301359    2.097830

31
Pd-E-c_105, G=-1066.849406 a.u.
C       -4.646140   -1.123775    0.654010
C       -5.301117    0.107106    0.527633
C       -4.709686    1.322545    0.207203
C       -3.304571   -1.426512    0.498329
C       -3.369082    1.619272   -0.060017
C       -2.172525   -0.622855    0.168579
C       -2.211187    0.824807   -0.094855
H       -5.279007   -1.970970    0.912412
H       -6.374957    0.109902    0.696840
H       -5.380589    2.177963    0.153485
H       -3.023142   -2.466108    0.647976
H       -3.177941    2.666019   -0.285667
O       -1.060216   -1.261162    0.110433
S       -0.721414    1.624887   -0.479847
Pd       0.714406   -0.313267   -0.345413
C        2.062933   -1.872395   -0.262688
C        3.009968   -0.788565   -0.585134
H        1.840591   -2.603711   -1.038860
H        2.104827   -2.292856    0.742433
H        2.376584    0.248517   -0.718623
H        3.423091   -0.857930   -1.597344
C        4.070151   -0.416497    0.459525
H        3.596642   -0.382089    1.448985
H        4.803553   -1.234260    0.489778
C        4.788335    0.908756    0.178836
H        4.049035    1.721774    0.155683
H        5.239514    0.873426   -0.822996
C        5.869237    1.230204    1.215946
H        6.642182    0.452208    1.239059
H        6.361702    2.182908    0.992506
H        5.441706    1.304059    2.223214

35
Pd-E-c_106, G=-1106.501452 a.u.
C       -4.617713   -1.357115    0.651304
C       -5.341984   -0.198475    0.256034
C       -4.829532    0.986720   -0.206928
C       -3.268982   -1.588798    0.640977
C       -3.465894    1.341036   -0.397605
C       -2.154325   -0.757423    0.233307
C       -2.304082    0.630418   -0.191987
H       -5.227439   -2.184380    1.006703
H       -6.423762   -0.267053    0.335519
H       -5.544134    1.764243   -0.462942
H       -2.931915   -2.564044    0.982859
H       -3.323369    2.351103   -0.776236
O       -1.019849   -1.321802    0.285374
S       -0.771389    1.528411   -0.570107
C       -0.588668    2.563074    0.944689
H       -0.514293    1.939971    1.836946
H        0.333900    3.132894    0.810074
H       -1.431958    3.252472    1.019920
Pd       0.774719   -0.399954   -0.299450
C        2.082473   -1.968520   -0.144779
C        3.058923   -0.962670   -0.590396
H        1.769903   -2.739033   -0.849011
H        2.124547   -2.298796    0.893598
H        2.442393    0.083291   -0.759759
H        3.398751   -1.117454   -1.619654
C        4.187090   -0.553162    0.366495
H        3.776024   -0.424650    1.375922
H        4.883783   -1.400457    0.416548
C        4.940857    0.710490   -0.064955
H        4.237050    1.555102   -0.110032
H        5.324899    0.574219   -1.085157
C        6.098057    1.057414    0.877188
H        6.837369    0.248994    0.911409
H        6.612937    1.964957    0.546676
H        5.741906    1.228438    1.899982

29
Pd-E-c_107, G=-1090.149826 a.u.
C       -2.662930   -0.259360    0.241222
C       -2.106560    0.966395   -0.195630
C       -3.058216    2.018671   -0.313457
C       -4.401998    1.833242   -0.020541
C       -4.891545    0.591226    0.408865
C       -4.001831   -0.473678    0.541144
H       -2.681624    2.981639   -0.646097
H       -5.086443    2.671424   -0.127713
H       -5.943590    0.451897    0.636503
H       -4.339595   -1.451905    0.870433
O       -0.844802    1.159530   -0.475685
Cl      -1.518804   -1.651058    0.416218
Pd       0.476016   -0.453656   -0.266994
C        2.027367   -1.791996   -0.167361
C        2.826756   -0.624866   -0.605601
H        1.883048   -2.600376   -0.885028
H        2.180779   -2.139567    0.855842
H        2.066847    0.295970   -0.762324
H        3.202533   -0.720163   -1.630235
C        3.882125   -0.066817    0.359210
H        3.449796   -0.009426    1.366392
H        4.701310   -0.797505    0.409526
C        4.436139    1.302887   -0.050264
H        3.611018    2.027661   -0.093969
H        4.845752    1.239846   -1.068307
C        5.517513    1.815359    0.906411
H        6.371964    1.128730    0.945673
H        5.891424    2.795316    0.590929
H        5.127186    1.919980    1.925901

29
Pd-E-c_108, G=-729.776470 a.u.
C       -2.569040   -0.402273    0.282676
C       -2.168552    0.855365   -0.210622
C       -3.227408    1.791484   -0.323555
C       -4.533003    1.460346    0.031499
C       -4.860960    0.188269    0.516249
C       -3.848197   -0.768078    0.644282
H       -2.979541    2.780082   -0.699168
H       -5.313179    2.210720   -0.071982
H       -5.881399   -0.059951    0.790053
H       -4.041097   -1.770852    1.013735
O       -0.927054    1.139090   -0.537286
F       -1.541439   -1.369330    0.410459
Pd       0.381427   -0.465482   -0.248690
C        1.860029   -1.885194   -0.044583
C        2.691503   -0.781555   -0.536998
H        1.664410   -2.720134   -0.717937
H        1.969261   -2.171512    1.002634
H        1.929868    0.173821   -0.760668
H        3.057038   -0.923060   -1.559349
C        3.741812   -0.166460    0.394972
H        3.314910   -0.070821    1.401186
H        4.568276   -0.887087    0.469865
C        4.280562    1.189227   -0.077262
H        3.448782    1.904352   -0.144326
H        4.682777    1.086307   -1.094964
C        5.364809    1.749838    0.848478
H        6.225855    1.073105    0.909052
H        5.726895    2.718958    0.489156
H        4.981541    1.893704    1.865813

33
Pd-E-c_109, G=-745.044707 a.u.
C       -3.577703   -1.366042    0.538039
C       -2.358551   -0.732625    0.227527
C       -2.404112    0.670017    0.023431
C       -3.584569    1.397289    0.120684
C       -4.779812    0.736527    0.430675
C       -4.765847   -0.642776    0.637228
H       -3.556396   -2.440160    0.696793
H       -3.590811    2.470169   -0.040721
H       -5.703111    1.302801    0.506952
H       -5.688188   -1.165408    0.878386
O       -1.238267   -1.440475    0.136715
O       -1.160678    1.244326   -0.281196
C       -1.095631    2.644652   -0.517239
H       -0.051208    2.869735   -0.737370
H       -1.721760    2.924868   -1.372685
H       -1.414579    3.204409    0.370087
Pd       0.413293   -0.368276   -0.312207
C        1.803857   -1.808673   -0.335996
C        2.770813   -0.707517   -0.647303
H        1.597648   -2.528321   -1.128890
H        1.898971   -2.278207    0.644732
H        2.164096    0.296441   -0.720513
H        3.172114   -0.776999   -1.665010
C        3.869247   -0.428542    0.387924
H        3.415067   -0.388453    1.386534
H        4.553294   -1.288326    0.389698
C        4.659990    0.858030    0.123145
H        3.968840    1.713716    0.126940
H        5.093435    0.818127   -0.886233
C        5.772620    1.096795    1.149125
H        6.499184    0.275281    1.144097
H        6.316335    2.023826    0.936626
H        5.365372    1.173555    2.164508

37
Pd-E-c_110, G=-1051.100958 a.u.
C        4.631532   -1.263076   -0.670624
C        3.379133   -1.829893   -0.498090
C        2.241802   -1.023094   -0.222542
C        2.445107    0.384518   -0.132294
C        3.726222    0.934476   -0.311380
C        4.823664    0.126470   -0.579928
H        5.481053   -1.909680   -0.880404
H        3.231170   -2.903494   -0.568303
H        3.861993    2.012742   -0.238579
H        5.810047    0.559620   -0.717050
O        1.072845   -1.612743   -0.066631
C        1.338575    2.374674    1.718883
H        2.238937    2.981926    1.573780
H        0.495693    3.037368    1.942891
H        1.495585    1.710120    2.573191
C        0.840446    2.640986   -1.104835
H        1.755558    3.240348   -1.166348
H        0.676684    2.148097   -2.067305
H       -0.006412    3.306322   -0.904942
P        0.957991    1.354236    0.221473
Pd      -0.585815   -0.463078    0.328254
C       -1.962338   -2.008171    0.431757
C       -2.902061   -0.894587    0.673900
H       -1.714447   -2.661541    1.266727
H       -2.021844   -2.519512   -0.528852
H       -2.272089    0.145378    0.685976
H       -3.290655   -0.871225    1.698311
C       -3.994456   -0.633326   -0.371876
H       -3.546735   -0.683395   -1.372869
H       -4.716081   -1.459513   -0.310247
C       -4.726083    0.702228   -0.194068
H       -3.998723    1.524142   -0.260821
H       -5.153429    0.751307    0.817601
C       -5.835535    0.916698   -1.228830
H       -6.596680    0.129716   -1.163388
H       -6.337588    1.878976   -1.079444
H       -5.433214    0.904849   -2.249096

31
Pd-E-c_111, G=-1066.861648 a.u.
C       -4.926250   -0.356508    0.569454
C       -5.255543    0.960269    0.297729
C       -4.368723    1.979304   -0.091620
C       -3.673366   -0.989282    0.528327
C       -3.005087    1.928725   -0.292950
C       -2.397884   -0.516907    0.212163
C       -2.052661    0.861548   -0.180010
H       -5.750739   -1.005571    0.858159
H       -6.302415    1.237045    0.393947
H       -4.821513    2.954832   -0.260309
H       -3.697213   -2.045274    0.791326
H       -2.523434    2.855265   -0.596190
O       -0.844831    1.161053   -0.442756
S       -1.100240   -1.687836    0.295149
Pd       0.675199   -0.351019   -0.308380
C        2.233186   -1.638893   -0.232215
C        3.117855   -0.484298   -0.628554
H        2.131265   -2.439634   -0.966483
H        2.392616   -2.028587    0.775641
H        2.457123    0.452917   -0.779456
H        3.541937   -0.617893   -1.631204
C        4.190948   -0.067410    0.388503
H        3.721199    0.043117    1.375094
H        4.913280   -0.890734    0.478175
C        4.927233    1.225354    0.017669
H        4.198371    2.044185   -0.068146
H        5.380615    1.113142   -0.977514
C        6.009377    1.609371    1.032257
H        6.772225    0.825439    1.114619
H        6.515083    2.537254    0.742623
H        5.580455    1.760684    2.030335

33
Pd-E-c_112, G=-1068.041761 a.u.
C       -2.497020    0.581768   -0.178977
C       -2.336683   -0.752397    0.283678
C       -3.523731   -1.446746    0.638975
C       -4.769594   -0.848734    0.527602
C       -4.907091    0.465495    0.052976
C       -3.763420    1.169723   -0.305133
H       -3.417427   -2.466170    0.998019
H       -5.655175   -1.415187    0.807062
H       -5.887423    0.922146   -0.043131
H       -3.840669    2.184221   -0.689525
O       -1.178872   -1.369369    0.401446
S       -1.034594    1.508972   -0.638659
C       -0.762872    2.551959    0.855590
H        0.156182    3.122601    0.695211
H       -1.604287    3.239320    0.969933
H       -0.664818    1.925572    1.743801
Pd       0.489943   -0.415712   -0.277964
C        1.818924   -1.937320   -0.036642
C        2.802169   -0.952905   -0.563369
H        1.545415   -2.773299   -0.679739
H        1.904059   -2.211013    1.015710
H        2.219045    0.057919   -0.811834
H        3.166802   -1.209920   -1.564388
C        3.936076   -0.510973    0.372219
H        3.514626   -0.285466    1.360551
H        4.608936   -1.368794    0.507837
C        4.734270    0.693022   -0.141516
H        4.054860    1.547865   -0.272248
H        5.135352    0.464975   -1.139152
C        5.881677    1.090635    0.792802
H        6.597416    0.268520    0.914139
H        6.430073    1.954878    0.402325
H        5.507896    1.354817    1.789528

33
Pd-E-c_113, G=-1129.804184 a.u.
C        4.616801    1.413598   -0.481663
C        3.343302    1.779906   -0.041568
C        2.334944    0.818568    0.073526
C        2.646558   -0.503985   -0.266903
C        3.909449   -0.879372   -0.707348
C        4.905415    0.091842   -0.814524
H        5.383692    2.176988   -0.563750
H        3.145091    2.815165    0.206407
H        4.108785   -1.915184   -0.960866
H        5.895016   -0.190303   -1.157469
O        1.051877    1.110726    0.501982
C        0.784687    2.451082    0.972276
H       -0.242361    2.438444    1.333406
H        1.462889    2.702900    1.791745
H        0.883990    3.167862    0.152524
Cl       1.415555   -1.790278   -0.134496
Pd      -0.597282   -0.479383    0.345999
C       -2.110674   -1.831944    0.239048
C       -2.976555   -0.676364    0.544883
H       -1.950603   -2.579270    1.017359
H       -2.145211   -2.238862   -0.773089
H       -2.240505    0.271179    0.668114
H       -3.390160   -0.712104    1.558345
C       -3.991187   -0.220027   -0.514735
H       -3.509362   -0.217025   -1.500566
H       -4.777605   -0.985631   -0.549712
C       -4.614303    1.150105   -0.222155
H       -3.819555    1.910776   -0.193541
H       -5.068046    1.137439    0.778214
C       -5.668213    1.549442   -1.259919
H       -6.493983    0.829335   -1.283681
H       -6.090496    2.531897   -1.027646
H       -5.237425    1.599827   -2.266666

33
Pd-E-c_114, G=-769.435135 a.u.
C       -4.783274    0.934711    0.352015
C       -3.543895    1.503433    0.038923
C       -2.407060    0.695719   -0.011132
C       -2.562533   -0.664791    0.258077
C       -3.772648   -1.248714    0.568961
C       -4.904238   -0.428612    0.615953
H       -5.659023    1.574385    0.387372
H       -3.477116    2.565737   -0.162021
H       -3.820717   -2.314181    0.766935
H       -5.869559   -0.859922    0.857658
O       -1.128815    1.140392   -0.308452
F       -1.430611   -1.474866    0.208557
C       -0.955362    2.542762   -0.605289
H        0.105041    2.673300   -0.814774
H       -1.546331    2.816800   -1.483551
H       -1.243184    3.148295    0.258555
Pd       0.514551   -0.452224   -0.295876
C        1.940425   -1.902848   -0.281143
C        2.847832   -0.797248   -0.604611
H        1.680697   -2.615334   -1.065655
H        1.981560   -2.326723    0.724097
H        2.127187    0.199284   -0.677583
H        3.201003   -0.813249   -1.640922
C        3.921269   -0.383433    0.410613
H        3.494518   -0.405409    1.421014
H        4.695784   -1.161596    0.377124
C        4.550099    0.985808    0.125104
H        3.767660    1.758614    0.165465
H        4.946479    0.997957   -0.899302
C        5.667035    1.335474    1.113574
H        6.480950    0.603102    1.067542
H        6.091377    2.318626    0.888505
H        5.294437    1.359727    2.144174

41
Pd-E-c_115, G=-1090.779362 a.u.
C       -3.270874    2.154363    0.083405
C       -2.248531    1.205880    0.008046
C       -2.531351   -0.163788    0.184749
C       -3.856103   -0.552146    0.437086
C       -4.880448    0.388473    0.513519
C       -4.579558    1.738382    0.335630
H       -3.067533    3.209340   -0.050036
H       -4.091113   -1.604131    0.575708
H       -5.899386    0.071426    0.709266
H       -5.366401    2.484300    0.392202
C       -1.678197   -2.608650   -1.213982
H       -0.921074   -3.396065   -1.279472
H       -2.645546   -3.065452   -0.980232
H       -1.744283   -2.102718   -2.180631
C       -0.611285    2.949871   -0.438920
H        0.461862    2.986105   -0.622626
H       -1.148391    3.342623   -1.306955
H       -0.852888    3.528362    0.457316
C       -1.226288   -2.352221    1.657308
H       -2.205268   -2.817863    1.811540
H       -0.462858   -3.135564    1.624447
H       -1.010044   -1.684934    2.495568
O       -0.928905    1.558090   -0.239463
P       -1.191566   -1.400428    0.084225
Pd       0.648656   -0.128762   -0.321979
C        2.114192   -1.516268   -0.416659
C        3.101111   -0.405056   -0.684064
H        1.941725   -2.215309   -1.236203
H        2.230424   -2.027792    0.541118
H        2.547242    0.602926   -0.676231
H        3.475090   -0.448072   -1.713293
C        4.241226   -0.253467    0.338527
H        3.814589   -0.213187    1.349910
H        4.853795   -1.163528    0.293746
C        5.122646    0.976945    0.092633
H        4.501002    1.883675    0.139802
H        5.528654    0.934700   -0.927358
C        6.272773    1.092355    1.098386
H        6.932894    0.218755    1.047545
H        6.880723    1.980424    0.898468
H        5.897439    1.168695    2.125780

35
Pd-E-c_116, G=-1106.493703 a.u.
C       -4.903333   -0.850704    0.561906
C       -5.394333    0.462846    0.450467
C       -4.649452    1.593759    0.186790
C       -3.606744   -1.314427    0.441224
C       -3.262304    1.714466   -0.030280
C       -2.369132   -0.661841    0.173970
C       -2.248252    0.765851   -0.044874
H       -5.644795   -1.616937    0.773980
H       -6.463874    0.596924    0.585531
H       -5.195725    2.531848    0.135708
H       -3.497131   -2.387795    0.574680
H       -2.950225    2.734508   -0.216909
O       -0.965671    1.173081   -0.289017
C       -0.659157    2.564561   -0.542178
H       -1.181809    2.913339   -1.436898
H       -0.914320    3.175864    0.327650
H        0.415753    2.593362   -0.709640
S       -1.018751   -1.732211    0.132949
Pd       0.795271   -0.368682   -0.315548
C        2.298677   -1.712673   -0.345274
C        3.217185   -0.562342   -0.625967
H        2.132048   -2.428427   -1.150776
H        2.392725   -2.186410    0.633349
H        2.575472    0.409581   -0.668334
H        3.612901   -0.599101   -1.647057
C        4.308945   -0.277403    0.418665
H        3.854666   -0.257362    1.418015
H        5.004873   -1.126523    0.407987
C        5.077320    1.024605    0.163208
H        4.372984    1.870147    0.178398
H        5.507932    1.000461   -0.847264
C        6.189111    1.266482    1.189293
H        6.928389    0.457498    1.170092
H        6.716150    2.203449    0.982931
H        5.785705    1.326579    2.207031

33
Pd-E-c_117, G=-1068.045294 a.u.
C       -4.810530    1.120038    0.358231
C       -3.540890    1.630536    0.075716
C       -2.443031    0.771537    0.015441
C       -2.580680   -0.613862    0.234360
C       -3.869083   -1.096310    0.516281
C       -4.971975   -0.246506    0.578495
H       -5.660175    1.794946    0.403393
H       -3.423393    2.694493   -0.094159
H       -3.993271   -2.161914    0.687632
H       -5.954104   -0.655438    0.798991
O       -1.155262    1.233764   -0.263168
C       -0.967683    2.626877   -0.502904
H        0.096347    2.758610   -0.701761
H       -1.547389    2.954151   -1.373396
H       -1.252839    3.215827    0.376205
S       -1.231753   -1.770838    0.173469
Pd       0.494873   -0.323805   -0.310302
C        2.000605   -1.650837   -0.364949
C        2.970449   -0.527066   -0.664369
H        1.853413   -2.378919   -1.163956
H        2.135174   -2.136559    0.603904
H        2.389199    0.457800   -0.718402
H        3.381632   -0.611169   -1.678003
C        4.079760   -0.306245    0.375462
H        3.623807   -0.237460    1.372395
H        4.719963   -1.199222    0.387933
C        4.936777    0.937168    0.110392
H        4.289832    1.826834    0.101493
H        5.376304    0.868750   -0.894871
C        6.051584    1.127965    1.144260
H        6.735717    0.270734    1.151617
H        6.643639    2.024837    0.930571
H        5.640304    1.232244    2.155660

37
Pd-E-c_118, G=-1107.703623 a.u.
C       -4.653105    1.419370   -0.276723
C       -3.353184    1.874077   -0.036858
C       -2.308995    0.955433    0.075613
C       -2.578074   -0.420933   -0.047529
C       -3.880625   -0.859994   -0.301729
C       -4.923817    0.059174   -0.411755
H       -5.454633    2.146019   -0.366238
H       -3.170552    2.937949    0.050889
H       -4.070745   -1.923040   -0.416758
H       -5.933046   -0.286274   -0.608960
O       -0.994804    1.329989    0.299697
C       -0.705783    2.723847    0.531328
H        0.357711    2.770224    0.762159
H       -0.921270    3.314403   -0.363917
H       -1.284860    3.091509    1.382868
S       -1.279552   -1.658153    0.094987
C       -1.278507   -1.997957    1.907642
H       -0.476181   -2.714668    2.097429
H       -1.112884   -1.082056    2.475459
H       -2.240733   -2.444374    2.167801
Pd       0.591477   -0.261390   -0.249553
C        2.027319   -1.579517   -0.790282
C        2.914744   -0.388829   -0.941414
H        1.717308   -2.097677   -1.698176
H        2.250590   -2.257349    0.035920
H        2.286312    0.565023   -0.661313
H        3.143201   -0.178284   -1.991872
C        4.156439   -0.314934   -0.036702
H        3.863267   -0.535479    0.998126
H        4.835321   -1.119261   -0.348883
C        4.884408    1.032823   -0.103504
H        4.197472    1.832317    0.212673
H        5.151370    1.250053   -1.146735
C        6.144817    1.066742    0.766916
H        6.866122    0.304967    0.449658
H        6.639399    2.040840    0.700639
H        5.906349    0.883829    1.821310

37
Pd-E-c_119, G=-1435.865567 a.u.
C        4.834527    0.843412   -0.434671
C        3.580115    1.385834   -0.164127
C        2.431655    0.577486   -0.078632
C        2.618564   -0.793654   -0.279389
C        3.856461   -1.366737   -0.551023
C        4.972162   -0.532202   -0.627918
H        5.702052    1.492824   -0.494308
H        3.489780    2.458302   -0.015985
H        3.949818   -2.437148   -0.699094
H        5.945604   -0.963551   -0.839044
P        0.777852    1.305393    0.280840
C        0.557227    2.610940   -1.002854
H       -0.377672    3.145692   -0.807401
H        1.382420    3.329975   -0.996620
H        0.492403    2.149130   -1.991953
C        1.018392    2.251979    1.845104
H        0.090301    2.779816    2.086444
H        1.247232    1.562379    2.662355
H        1.827727    2.983503    1.756375
Cl       1.237975   -1.944929   -0.198751
Pd      -0.742308   -0.551629    0.299023
C       -2.240930   -2.036912    0.373765
C       -3.077996   -0.875606    0.629602
H       -1.992547   -2.700123    1.201229
H       -2.299049   -2.513545   -0.604646
H       -2.309185    0.133176    0.644842
H       -3.418641   -0.797656    1.667097
C       -4.133530   -0.461797   -0.403381
H       -3.713175   -0.563434   -1.411728
H       -4.947283   -1.195465   -0.326341
C       -4.693319    0.950906   -0.198167
H       -3.874813    1.681172   -0.283048
H       -5.085396    1.041707    0.824095
C       -5.795753    1.297534   -1.203977
H       -6.643791    0.608953   -1.115746
H       -6.172194    2.311462   -1.036647
H       -5.426239    1.243569   -2.234735

39
Pd-E-c_120, G=-1412.543091 a.u.
C        4.807803   -1.325998   -0.583434
C        3.489831   -1.683165   -0.424537
C        2.307228   -0.900626   -0.182691
C        5.404236   -0.040175   -0.554236
C        2.297193    0.537644   -0.051309
C        4.767712    1.160330   -0.353786
C        3.384137    1.389630   -0.132224
H        5.491839   -2.153151   -0.756984
H        3.294899   -2.750815   -0.492327
H        6.479936   -0.008864   -0.707385
H        5.388550    2.052449   -0.363381
C        0.504978    2.617570   -1.072216
H        0.443233    2.121737   -2.045113
H       -0.420807    3.181329   -0.917910
H        1.343784    3.321063   -1.076646
H        3.154567    2.445314   -0.003301
C        0.920172    2.348434    1.792430
H        0.004278    2.907366    2.010307
H        1.120404    1.681790    2.636063
H        1.745804    3.059878    1.688911
S        0.889241   -1.875284   -0.064960
P        0.632318    1.348968    0.265209
Pd      -0.913318   -0.447262    0.327157
C       -2.369876   -1.933936    0.413140
C       -3.283821   -0.788453    0.633186
H       -2.169134   -2.593749    1.255998
H       -2.437197   -2.449445   -0.544893
H       -2.637385    0.221935    0.643499
H       -3.679001   -0.758622    1.654589
C       -4.360565   -0.520785   -0.430493
H       -3.900754   -0.566281   -1.426389
H       -5.080182   -1.348446   -0.380233
C       -5.094024    0.813128   -0.248782
H       -4.367190    1.637525   -0.302919
H       -5.530975    0.853197    0.758553
C       -6.193465    1.031019   -1.293440
H       -6.954423    0.244083   -1.237646
H       -6.696422    1.991231   -1.140161
H       -5.783067    1.026843   -2.310257

37
Pd-E-c_121, G=-1374.099523 a.u.
C        4.904881    0.565235   -0.514748
C        3.704490    1.216068   -0.248649
C        2.502675    0.501057   -0.116658
C        2.498558   -0.905318   -0.254261
C        3.723112   -1.551298   -0.523915
C        4.903123   -0.828395   -0.651460
H        5.827001    1.130494   -0.614410
H        3.701293    2.299131   -0.141410
H        3.733670   -2.632289   -0.631920
H        5.831500   -1.354765   -0.859476
P        0.915685    1.336578    0.234421
C        0.764146    2.636942   -1.075972
H       -0.125773    3.245992   -0.884913
H        1.641970    3.291404   -1.108164
H        0.648607    2.150873   -2.048949
C        1.238493    2.347052    1.752793
H        0.356178    2.953653    1.982907
H        1.425543    1.674885    2.595121
H        2.102262    3.009122    1.628375
S        1.048676   -1.928077   -0.109663
Pd      -0.675904   -0.421558    0.324067
C       -2.147298   -1.878007    0.422857
C       -3.080774   -0.734311    0.668792
H       -1.969546   -2.556958    1.255896
H       -2.256741   -2.394742   -0.531063
H       -2.468621    0.267367    0.688712
H       -3.489501   -0.744432    1.686560
C       -4.174882   -0.498273   -0.383683
H       -3.714909   -0.507239   -1.380887
H       -4.865339   -1.352335   -0.351883
C       -4.958733    0.804324   -0.185316
H       -4.261909    1.654512   -0.220315
H       -5.401851    0.812728    0.820745
C       -6.060864    1.004773   -1.230870
H       -6.792796    0.188603   -1.196632
H       -6.600998    1.943706   -1.065474
H       -5.644118    1.033394   -2.245065

41
Pd-E-c_122, G=-1413.761274 a.u.
C        4.717534    1.138941   -0.551658
C        3.476305    1.628049   -0.147956
C        2.348404    0.792899   -0.095162
C        2.505595   -0.555954   -0.460219
C        3.744257   -1.046719   -0.889056
C        4.851181   -0.199872   -0.925128
H        5.575585    1.803207   -0.584417
H        3.386647    2.675323    0.127554
H        3.843066   -2.082394   -1.201215
H        5.811587   -0.583920   -1.254770
P        0.699082    1.441757    0.405469
C        0.401194    2.874219   -0.719214
H       -0.538443    3.359035   -0.435676
H        1.208833    3.611006   -0.662806
H        0.311202    2.520800   -1.750158
C        0.975262    2.231214    2.050796
H        0.046305    2.710603    2.375665
H        1.246609    1.470105    2.787668
H        1.766163    2.987007    2.010300
S        1.122470   -1.733355   -0.456076
C        1.558058   -2.784783    0.991641
H        1.618482   -2.188694    1.902764
H        0.772229   -3.537911    1.081156
H        2.512200   -3.276001    0.789910
Pd      -0.751889   -0.457314    0.233166
C       -2.206021   -1.960435    0.122939
C       -3.102825   -0.852502    0.502253
H       -2.004960   -2.728497    0.869083
H       -2.274214   -2.336756   -0.897641
H       -2.431417    0.149268    0.656198
H       -3.488850   -0.949715    1.522745
C       -4.172764   -0.407733   -0.506938
H       -3.717783   -0.329199   -1.502793
H       -4.915049   -1.214734   -0.564277
C       -4.867735    0.907991   -0.137510
H       -4.118563    1.712147   -0.085103
H       -5.298771    0.821030    0.869380
C       -5.965397    1.295424   -1.133751
H       -6.748008    0.529408   -1.178990
H       -6.440066    2.238934   -0.846374
H       -5.559905    1.419280   -2.144894

31
Pd-E-c_123, G=-1451.590252 a.u.
C       -4.904408   -0.950144    0.575741
C       -5.494612    0.328376    0.448151
C       -4.848979    1.511140    0.167801
C       -3.584614   -1.326984    0.456841
C       -3.468822    1.720002   -0.054291
C       -2.385707   -0.589312    0.172713
C       -2.410874    0.830524   -0.054337
H       -5.591688   -1.761525    0.801567
H       -6.571323    0.376045    0.587154
H       -5.461599    2.406168    0.105760
H       -3.400738   -2.388242    0.604323
H       -3.199321    2.752485   -0.258747
S       -0.981552   -1.580212    0.141280
Cl      -0.870437    1.644422   -0.397198
Pd       0.866898   -0.246601   -0.335142
C        2.300806   -1.683763   -0.311597
C        3.262042   -0.581694   -0.613671
H        2.095671   -2.407279   -1.100699
H        2.355389   -2.129991    0.682438
H        2.657097    0.418789   -0.694870
H        3.662420   -0.658263   -1.630693
C        4.350604   -0.297437    0.435237
H        3.886531   -0.235517    1.428214
H        5.021385   -1.166354    0.455285
C        5.157665    0.974655    0.149884
H        4.477861    1.839546    0.134201
H        5.596747    0.908773   -0.855020
C        6.266409    1.213127    1.180004
H        6.982426    0.383273    1.191283
H        6.821632    2.128442    0.952021
H        5.855381    1.314582    2.191355

35
Pd-E-c_124, G=-1429.478404 a.u.
C       -4.874645   -1.031502    0.584200
C       -5.459696    0.204373    0.214965
C       -4.803018    1.331487   -0.219008
C       -3.552489   -1.412011    0.578512
C       -3.409250    1.517316   -0.393660
C       -2.349158   -0.713281    0.217005
C       -2.331532    0.671412   -0.188688
H       -5.571758   -1.797926    0.913700
H       -6.542842    0.260948    0.285142
H       -5.415991    2.194251   -0.465382
H       -3.371205   -2.433280    0.904780
H       -3.146284    2.506172   -0.762658
S       -0.947283   -1.702946    0.328262
S       -0.734695    1.461699   -0.566938
C       -0.547706    2.569777    0.893570
H       -0.512121    1.989930    1.816769
H        0.397902    3.097333    0.747761
H       -1.364363    3.294078    0.916786
Pd       0.857907   -0.389319   -0.315095
C        2.300258   -1.846074   -0.232371
C        3.234407   -0.758795   -0.637165
H        2.077742   -2.619934   -0.966484
H        2.395681   -2.226793    0.785167
H        2.612948    0.238937   -0.765091
H        3.601033   -0.890294   -1.661191
C        4.352766   -0.387805    0.350634
H        3.922975   -0.274207    1.354612
H        5.041539   -1.241298    0.400153
C        5.125130    0.878117   -0.038784
H        4.428782    1.728953   -0.084598
H        5.531471    0.758471   -1.052454
C        6.263166    1.199525    0.935390
H        6.995254    0.384593    0.972049
H        6.792791    2.108788    0.633664
H        5.884967    1.354651    1.952871

29
Pd-E-c_125, G=-1413.137554 a.u.
C       -3.961584   -0.832203    0.577679
C       -2.681980   -0.388670    0.254688
C       -2.360832    0.927336   -0.104441
C       -3.461856    1.818219   -0.120240
C       -4.750723    1.408985    0.196439
C       -5.013219    0.079895    0.548467
H       -4.127525   -1.870883    0.845865
H       -3.269970    2.851846   -0.392063
H       -5.560677    2.133012    0.168943
H       -6.018942   -0.244781    0.796710
S       -0.760491    1.539718   -0.522252
Cl      -1.384304   -1.637065    0.318256
Pd       0.615734   -0.422199   -0.297915
C        2.115678   -1.880022   -0.200628
C        2.942504   -0.728157   -0.580580
H        1.931729   -2.648569   -0.950267
H        2.212680   -2.256487    0.817828
H        2.199478    0.247422   -0.727781
H        3.324713   -0.783701   -1.605384
C        3.985304   -0.210915    0.419165
H        3.538994   -0.192507    1.421454
H        4.800596   -0.947125    0.449822
C        4.551449    1.171241    0.073102
H        3.731160    1.902076    0.051361
H        4.972457    1.148190   -0.942013
C        5.624758    1.635753    1.062729
H        6.474849    0.942837    1.082693
H        6.007726    2.625850    0.793196
H        5.223023    1.699804    2.081131

33
Pd-E-c_126, G=-1391.030002 a.u.
C       -2.539288   -0.130830    0.425135
C       -2.263104    1.098729   -0.209336
C       -3.329422    2.025348   -0.266613
C       -4.572623    1.743691    0.286096
C       -4.813273    0.522745    0.929319
C       -3.785336   -0.411985    1.000524
H       -3.153735    2.980946   -0.751716
H       -5.362850    2.487882    0.224780
H       -5.780341    0.309036    1.374387
H       -3.940900   -1.362358    1.505672
S       -1.277167   -1.414701    0.529404
S       -0.703185    1.536946   -0.907884
C       -1.763661   -2.477952   -0.893952
H       -1.782819   -1.887011   -1.810406
H       -1.026131   -3.279873   -0.974348
H       -2.750626   -2.899314   -0.688139
Pd       0.646216   -0.355567   -0.255145
C        2.109045   -1.763275    0.196678
C        3.017119   -0.732252   -0.375179
H        1.984181   -2.682734   -0.376372
H        2.181953   -1.934574    1.271335
H        2.367640    0.190605   -0.758271
H        3.468564   -1.045476   -1.323638
C        4.042430   -0.091341    0.572025
H        3.535453    0.191793    1.503675
H        4.779492   -0.861972    0.837195
C        4.759793    1.127425   -0.020132
H        4.015690    1.893938   -0.278476
H        5.247168    0.840266   -0.962771
C        5.800096    1.725875    0.932304
H        6.577266    0.993611    1.183600
H        6.293486    2.595303    0.484252
H        5.335550    2.053042    1.870368

33
Pd-E-c_127, G=-1452.797489 a.u.
C        3.778199   -1.138614   -0.824913
C        2.585937   -0.608547   -0.343261
C        2.381928    0.768686   -0.201548
C        3.426373    1.625429   -0.580307
C        4.632274    1.114465   -1.058245
C        4.807521   -0.264301   -1.179125
H        3.900629   -2.211780   -0.924782
H        3.280347    2.698617   -0.503364
H        5.427638    1.794619   -1.345196
H        5.740532   -0.669166   -1.557998
S        0.858418    1.514256    0.399802
C        1.259003    1.773338    2.180108
H        2.107548    2.456109    2.254647
H        0.377974    2.236186    2.631294
H        1.481735    0.826555    2.674121
Cl       1.315868   -1.792832    0.086655
Pd      -0.710547   -0.414534    0.376326
C       -2.204839   -1.849750    0.358391
C       -3.076795   -0.682293    0.512708
H       -2.050173   -2.503784    1.216530
H       -2.184307   -2.352149   -0.609409
H       -2.337316    0.301038    0.575718
H       -3.522186   -0.604924    1.510231
C       -4.041792   -0.316391   -0.624277
H       -3.524732   -0.422055   -1.586214
H       -4.841335   -1.069174   -0.610852
C       -4.648308    1.086146   -0.496427
H       -3.841168    1.833363   -0.515890
H       -5.138021    1.182564    0.482278
C       -5.656863    1.392421   -1.608231
H       -6.494553    0.685922   -1.590086
H       -6.068708    2.399754   -1.493405
H       -5.189008    1.333395   -2.597854

35
Pd-E-c_128, G=-721.734963 a.u.
C       -3.699169    1.189351    0.401879
C       -2.693932   -1.115626    0.431048
C       -3.143997    2.396272    0.148062
C       -1.465233    0.882367   -0.054000
H       -3.583028    3.382208    0.136343
N       -1.786600    2.183052   -0.125972
N       -2.658501    0.266046    0.274992
C       -0.849387    3.259063   -0.451552
H       -1.171961    3.768837   -1.363109
H       -0.806115    3.974838    0.373393
H        0.135217    2.819681   -0.607048
H       -3.656697   -1.555467    0.690614
H       -4.710312    0.908854    0.654212
N       -1.620061   -1.787066    0.265879
C       -1.635486   -3.239114    0.424739
H       -1.308610   -3.701625   -0.510520
H       -0.927607   -3.517410    1.210185
H       -2.632918   -3.611466    0.685409
Pd       0.066554   -0.574594   -0.238953
C        1.620619   -1.934587   -0.448034
C        2.386406   -0.712723   -0.729210
H        1.413724   -2.607422   -1.279882
H        1.817377   -2.441149    0.497518
H        1.600433    0.241048   -0.670555
H        2.673374   -0.611277   -1.780883
C        3.499241   -0.295917    0.241945
H        3.144846   -0.423173    1.272791
H        4.323767   -1.007936    0.103573
C        4.013000    1.133203    0.031765
H        3.183599    1.841636    0.177911
H        4.341881    1.252048   -1.009852
C        5.163625    1.492434    0.977502
H        6.021225    0.826391    0.828508
H        5.506034    2.518092    0.807209
H        4.856301    1.412058    2.026884

31
Pd-E-c_129, G=-702.320492 a.u.
C       -3.871405    0.660451    0.422787
C       -2.647921   -1.535406    0.554933
C       -3.429606    1.893893    0.100869
C       -1.609134    0.540056   -0.047242
H       -3.955800    2.834818    0.043005
N       -2.055340    1.793115   -0.179619
N       -2.746596   -0.172584    0.330560
C       -1.229882    2.938402   -0.571216
H       -1.613533    3.368536   -1.499854
H       -1.248554    3.692951    0.219236
H       -0.209602    2.588431   -0.722114
O       -1.582508   -2.126549    0.427756
H       -3.570246   -2.047579    0.849756
H       -4.850239    0.300740    0.701493
Pd       0.069546   -0.746358   -0.187811
C        1.713208   -2.021853   -0.335945
C        2.388514   -0.782878   -0.681199
H        1.490773   -2.739534   -1.124967
H        1.895818   -2.458023    0.646427
H        1.488367    0.126748   -0.664416
H        2.643093   -0.692723   -1.741840
C        3.449219   -0.203882    0.260934
H        3.119686   -0.329814    1.299714
H        4.345366   -0.827119    0.137878
C        3.802652    1.262875   -0.012430
H        2.903061    1.882631    0.120766
H        4.104214    1.374908   -1.062964
C        4.919168    1.779366    0.900668
H        5.841862    1.204488    0.761992
H        5.146064    2.828462    0.686503
H        4.635298    1.707046    1.957107

31
Pd-E-c_130, G=-1025.293146 a.u.
C       -3.749682    1.168543    0.372080
C       -2.879055   -1.157930    0.482984
C       -3.141258    2.337760    0.092493
C       -1.509165    0.756815   -0.051148
H       -3.535339    3.341872    0.047216
N       -1.784826    2.059572   -0.159838
N       -2.745786    0.188201    0.284425
C       -0.809587    3.097379   -0.502394
H       -1.109780    3.592444   -1.429520
H       -0.755136    3.831232    0.305775
H        0.162426    2.624576   -0.636104
H       -3.880771   -1.497139    0.739899
H       -4.773940    0.935598    0.619768
S       -1.631474   -2.228481    0.350948
Pd       0.070830   -0.646383   -0.217084
C        1.681511   -1.942190   -0.414028
C        2.426599   -0.703149   -0.714384
H        1.491721   -2.634310   -1.234076
H        1.887135   -2.431645    0.538655
H        1.643899    0.219701   -0.671834
H        2.721803   -0.629977   -1.766655
C        3.540297   -0.274274    0.253474
H        3.179235   -0.372254    1.285374
H        4.360266   -0.995364    0.138963
C        4.063989    1.145570    0.008913
H        3.237913    1.862863    0.130660
H        4.399861    1.234960   -1.033365
C        5.210943    1.523125    0.952039
H        6.065194    0.848203    0.825999
H        5.560708    2.541742    0.756395
H        4.896940    1.472523    2.001269

34
Pd-E-c_131, G=-704.524999 a.u.
C       -2.636231    0.560802    0.233658
C       -3.998954    0.414889    0.486269
C       -4.545477   -0.869002    0.549961
C       -3.708647   -1.964482    0.358476
C       -2.351315   -1.744964    0.109197
N       -1.825458   -0.515057    0.047827
H       -5.604194   -1.006263    0.745326
H       -4.617758    1.294926    0.629710
H       -4.087339   -2.979985    0.398630
H       -1.668040   -2.571800   -0.045187
C       -1.998734    1.882231    0.152557
H       -2.627548    2.765204    0.297468
N       -0.744224    1.977524   -0.082174
C       -0.112435    3.288334   -0.164247
H        0.682179    3.344523    0.586627
H        0.350706    3.395290   -1.150399
H       -0.825186    4.105740   -0.004285
Pd       0.190189   -0.000201   -0.321138
C        1.172617   -1.770889   -0.567578
C        2.353127   -0.897889   -0.751686
H        0.790895   -2.292302   -1.446243
H        1.135897   -2.364274    0.347868
H        1.970322    0.246257   -0.656360
H        2.710365   -0.874681   -1.786480
C        3.492807   -0.982862    0.274073
H        3.067117   -1.008336    1.285411
H        3.991190   -1.948879    0.118406
C        4.517733    0.151813    0.159778
H        4.011332    1.115492    0.319961
H        4.917425    0.178976   -0.863224
C        5.671061    0.008163    1.158051
H        6.220069   -0.926820    0.997603
H        6.382682    0.833363    1.055136
H        5.305647    0.008685    2.191759

32
Pd-E-c_132, G=-666.015990 a.u.
C       -2.740737    0.593554    0.229989
C       -3.720055    1.608535    0.303891
C       -3.068556    2.798111   -0.026031
C       -1.721374    2.458117   -0.287306
N       -1.520978    1.139972   -0.134939
H       -4.763308    1.478568    0.564848
H       -3.498875    3.790298   -0.075780
H       -0.910721    3.117759   -0.575191
C       -2.781086   -0.798629    0.447328
H       -3.717317   -1.284384    0.735926
N       -1.701786   -1.528583    0.306831
C       -1.734170   -2.961283    0.526681
H       -2.741743   -3.296574    0.809740
H       -1.431853   -3.494571   -0.382441
H       -1.036372   -3.241610    1.324657
Pd      -0.044717   -0.411704   -0.242934
C        1.465706   -1.777196   -0.382272
C        2.291027   -0.582845   -0.730353
H        1.297808   -2.501928   -1.180379
H        1.693317   -2.252207    0.574431
H        1.585579    0.374016   -0.739129
H        2.622192   -0.584879   -1.775072
C        3.426004   -0.201842    0.230862
H        3.043477   -0.226898    1.259626
H        4.196161   -0.982822    0.164055
C        4.054834    1.166698   -0.056260
H        3.279560    1.942843    0.016280
H        4.417366    1.190104   -1.093804
C        5.206457    1.505633    0.895931
H        6.013738    0.766707    0.821657
H        5.632851    2.488995    0.669082
H        4.866173    1.522099    1.938445

30
Pd-E-c_133, G=-685.102462 a.u.
C       -2.728857   -0.155752    0.272961
C       -4.003434    0.394396    0.390529
C       -4.176912    1.750326    0.092864
C       -3.068851    2.488938   -0.307322
C       -1.818525    1.857587   -0.400097
N       -1.645811    0.565691   -0.117784
H       -5.155402    2.212680    0.173110
H       -4.837995   -0.224166    0.706790
H       -3.153268    3.543193   -0.549067
H       -0.937584    2.409910   -0.710133
C       -2.470648   -1.573703    0.567474
H       -3.310705   -2.204744    0.888902
O       -1.349357   -2.076744    0.466317
Pd       0.194184   -0.702352   -0.180379
C        1.868147   -1.865435   -0.245273
C        2.517483   -0.613584   -0.658743
H        1.710765   -2.642561   -0.993644
H        2.075933   -2.243210    0.756950
H        1.629312    0.235100   -0.701512
H        2.802050   -0.600552   -1.715905
C        3.566507    0.020569    0.264416
H        3.218181   -0.038702    1.303212
H        4.464896   -0.607467    0.197373
C        3.919804    1.468304   -0.096441
H        3.015344    2.090887   -0.022122
H        4.241862    1.513688   -1.145808
C        5.015781    2.048527    0.803162
H        5.943440    1.470876    0.720290
H        5.242267    3.082665    0.525562
H        4.710992    2.043686    1.856223

32
Pd-E-c_134, G=-686.251390 a.u.
C       -2.224934    1.727761    0.139609
H       -2.838815    2.624690    0.255259
N       -0.965797    1.800770   -0.121406
C       -0.339226    3.111271   -0.268611
H        0.465646    3.208887    0.466897
H        0.104192    3.186771   -1.266628
H       -1.056034    3.928896   -0.129491
C       -2.888134    0.462729    0.291421
C       -4.171054    0.071014    0.560171
O       -2.095741   -0.667982    0.139664
C       -4.179520   -1.357944    0.576950
H       -5.014084    0.727557    0.726902
C       -2.907288   -1.762677    0.318671
H       -5.028537   -2.001281    0.758958
H       -2.426861   -2.724343    0.229622
Pd       0.051795   -0.127556   -0.312730
C        1.122038   -1.878818   -0.525192
C        2.231568   -0.953598   -0.739152
H        0.721458   -2.416112   -1.385372
H        1.092420   -2.431371    0.415189
H        1.734397    0.195325   -0.663657
H        2.564465   -0.896862   -1.780425
C        3.375688   -0.892020    0.279819
H        2.962514   -0.958787    1.293955
H        3.977668   -1.797594    0.123912
C        4.266821    0.348959    0.147131
H        3.658117    1.250974    0.309569
H        4.649841    0.413680   -0.880462
C        5.439154    0.337814    1.133275
H        6.086802   -0.531052    0.969706
H        6.053152    1.236384    1.018765
H        5.086932    0.303348    2.170834

34
Pd-E-c_135, G=-991.120044 a.u.
C       -2.708861    0.255425    0.253930
C       -4.035087   -0.129872    0.493760
C       -4.377704   -1.479548    0.520536
C       -3.381274   -2.427615    0.305599
C       -2.079342   -1.986418    0.071736
N       -1.739384   -0.688206    0.044005
H       -5.403725   -1.781682    0.705789
H       -4.785595    0.636279    0.656921
H       -3.592810   -3.491063    0.315575
H       -1.281245   -2.697727   -0.099673
C       -2.340584    1.665810    0.223416
H       -3.137850    2.385395    0.391965
C       -0.582684    3.934971   -0.047474
H        0.132126    4.230152    0.727673
H       -0.193764    4.273202   -1.013561
H       -1.546141    4.414345    0.144743
P       -0.748996    2.101604   -0.062338
Pd       0.286665   -0.054640   -0.326479
C        1.266486   -1.862349   -0.577147
C        2.438463   -0.990754   -0.760375
H        0.860678   -2.365128   -1.454996
H        1.210643   -2.440899    0.345947
H        2.052506    0.163473   -0.665458
H        2.790341   -0.959481   -1.796940
C        3.578001   -1.064128    0.266769
H        3.151507   -1.094696    1.277547
H        4.086235   -2.024766    0.109981
C        4.590930    0.081457    0.153167
H        4.074763    1.039448    0.314800
H        4.990267    0.113375   -0.869810
C        5.745535   -0.052701    1.151254
H        6.303780   -0.981968    0.989535
H        6.448815    0.779639    1.049058
H        5.380225   -0.056736    2.184947

30
Pd-E-c_136, G=-1008.080887 a.u.
C       -2.739592    0.124460    0.230463
C       -3.943554    0.832793    0.336217
C       -3.950953    2.207115    0.085461
C       -2.754799    2.823767   -0.261908
C       -1.586979    2.048296   -0.348002
N       -1.569612    0.737046   -0.110537
H       -4.871768    2.776374    0.161048
H       -4.854989    0.311039    0.609996
H       -2.705885    3.887890   -0.467073
H       -0.640312    2.505058   -0.617422
C       -2.706432   -1.302927    0.484116
H       -3.646987   -1.780861    0.756439
S       -1.365596   -2.255178    0.392537
Pd       0.204254   -0.617458   -0.216921
C        1.892885   -1.752177   -0.353701
C        2.578827   -0.477910   -0.704988
H        1.773150   -2.494521   -1.143464
H        2.131501   -2.189853    0.617141
H        1.765476    0.381962   -0.706573
H        2.890507   -0.450906   -1.754903
C        3.669071    0.028055    0.253867
H        3.296965   -0.027796    1.285164
H        4.511425   -0.672794    0.186297
C        4.151931    1.449550   -0.057164
H        3.302382    2.145405    0.016204
H        4.499830    1.495755   -1.098234
C        5.273092    1.910559    0.879828
H        6.149557    1.257389    0.799948
H        5.593672    2.928239    0.635702
H        4.945636    1.904736    1.926136

28
Pd-E-c_137, G=-646.611192 a.u.
C       -2.846764    0.175843    0.280248
C       -3.931248    1.091984    0.298587
C       -3.416719    2.304894   -0.137416
C       -2.037734    2.085114   -0.405974
N       -1.693600    0.820569   -0.159023
H       -4.949734    0.874102    0.595171
H       -3.947376    3.241078   -0.255173
H       -1.309710    2.803923   -0.764861
C       -2.738705   -1.179812    0.604610
H       -3.618406   -1.734920    0.955214
O       -1.649212   -1.833693    0.516132
Pd      -0.079575   -0.593666   -0.173427
C        1.491504   -1.890721   -0.204640
C        2.237150   -0.694422   -0.659937
H        1.318257   -2.684385   -0.931688
H        1.713488   -2.261898    0.797142
H        1.450355    0.219500   -0.747624
H        2.553755   -0.753685   -1.707110
C        3.337535   -0.138666    0.253616
H        2.966458   -0.118605    1.286335
H        4.173426   -0.851630    0.234443
C        3.839346    1.253468   -0.147423
H        2.998851    1.961716   -0.120652
H        4.188044    1.228595   -1.189613
C        4.965763    1.763348    0.757351
H        5.834556    1.094622    0.725152
H        5.300697    2.759952    0.449722
H        4.635910    1.829657    1.801170

28
Pd-E-c_138, G=-969.602228 a.u.
C       -2.853528    0.469594    0.238113
C       -3.824266    1.525041    0.261730
C       -3.158712    2.675904   -0.099925
C       -1.798841    2.293844   -0.334976
N       -1.613219    0.995267   -0.137145
H       -4.870677    1.414979    0.516776
H       -3.563541    3.675290   -0.193375
H       -0.979790    2.936757   -0.637862
C       -2.982300   -0.876128    0.513177
H       -3.955792   -1.268453    0.803310
S       -1.699211   -1.997823    0.430069
Pd      -0.032005   -0.472892   -0.222565
C        1.546270   -1.751245   -0.339707
C        2.368259   -0.552488   -0.718627
H        1.398458   -2.502169   -1.117166
H        1.780433   -2.200290    0.627769
H        1.669210    0.379963   -0.756415
H        2.714586   -0.599681   -1.758071
C        3.501944   -0.162600    0.241916
H        3.107117   -0.137970    1.266371
H        4.255900   -0.961592    0.218023
C        4.163978    1.179561   -0.091105
H        3.404387    1.974264   -0.062269
H        4.540986    1.153164   -1.123411
C        5.309440    1.534027    0.862935
H        6.101507    0.775948    0.830550
H        5.760147    2.498120    0.602444
H        4.955740    1.599964    1.899036

28
Pd-E-c_139, G=-666.841406 a.u.
C       -3.016507    0.056701    0.289576
C       -4.172598    0.805932    0.326846
C       -3.828402    2.115367   -0.097388
C       -2.487357    2.094091   -0.369303
O       -1.970717    0.857331   -0.142624
H       -5.150330    0.450926    0.624678
H       -4.485762    2.967927   -0.191369
H       -1.789400    2.841748   -0.715874
C       -2.699997   -1.300583    0.587800
H       -3.515715   -1.948462    0.931705
O       -1.556867   -1.787365    0.479577
Pd       0.039477   -0.546410   -0.188686
C        1.604328   -1.819553   -0.189557
C        2.379783   -0.644577   -0.644553
H        1.388007   -2.611641   -0.907306
H        1.763357   -2.173918    0.830276
H        1.598320    0.266014   -0.733165
H        2.685254   -0.719745   -1.693553
C        3.483675   -0.099968    0.274179
H        3.111587   -0.063507    1.305856
H        4.300110   -0.834050    0.258913
C        4.014545    1.275084   -0.148882
H        3.190168    2.003759   -0.127426
H        4.358904    1.227315   -1.190939
C        5.155683    1.765640    0.747858
H        6.008501    1.078075    0.716044
H        5.509585    2.749431    0.424628
H        4.833257    1.852468    1.792001

28
Pd-E-c_140, G=-989.809810 a.u.
C       -2.772213   -1.745791    0.334903
C       -4.083849   -1.456083    0.586071
C       -4.197462   -0.043373    0.552173
C       -2.942601    0.468989    0.280139
O       -2.056424   -0.599028    0.145704
H       -2.215852   -2.667732    0.260472
H       -4.870610   -2.173225    0.772475
H       -5.092954    0.543320    0.707787
C       -2.447163    1.780208    0.127191
H       -3.184890    2.573857    0.243811
S       -0.879187    2.211451   -0.207051
Pd       0.117413   -0.051666   -0.322185
C        1.186853   -1.838713   -0.476702
C        2.289282   -0.921717   -0.719054
H        0.771337   -2.391728   -1.319249
H        1.143988   -2.350150    0.485789
H        1.783279    0.240560   -0.681663
H        2.616306   -0.887765   -1.763245
C        3.430722   -0.808488    0.298064
H        3.018334   -0.852798    1.313688
H        4.048170   -1.707782    0.167337
C        4.299355    0.444082    0.127331
H        3.675506    1.339354    0.265186
H        4.679565    0.485118   -0.902470
C        5.473073    0.480647    1.111112
H        6.135755   -0.381079    0.971362
H        6.070515    1.386297    0.969146
H        5.122972    0.470843    2.149881

39
Pd-E-c_141, G=-836.823995 a.u.
C       -3.120554    1.383956    0.169139
C       -2.255597   -0.955260    0.210260
C       -3.560343   -1.380231    0.472098
C       -4.613861   -0.438233    0.577817
C       -4.436224    0.921728    0.435393
C       -2.485139    2.592344   -0.040713
C       -0.872964    0.989086   -0.188608
H       -3.762769   -2.436271    0.593699
H       -5.612546   -0.817118    0.782308
H       -5.255432    1.625797    0.519643
H       -2.872198    3.598587   -0.056743
N       -1.137402    2.313678   -0.251912
N       -2.094042    0.431441    0.069387
C       -0.135559    3.334271   -0.512327
H       -0.383105    3.885637   -1.425295
H       -0.082116    4.036781    0.325769
H        0.830066    2.843338   -0.636289
N       -1.122204   -1.652122    0.068854
C       -1.205773   -3.094114    0.198754
H       -0.216935   -3.529988    0.056583
H       -1.571668   -3.395383    1.193959
H       -1.883423   -3.533980   -0.551116
Pd       0.571458   -0.522825   -0.315126
C        2.074720   -1.941825   -0.457160
C        2.918777   -0.742387   -0.680210
H        1.928407   -2.606310   -1.308961
H        2.229933   -2.474308    0.482674
H        2.213397    0.237644   -0.662756
H        3.302530   -0.668342   -1.704175
C        3.999081   -0.424661    0.362790
H        3.564084   -0.527159    1.365473
H        4.778346   -1.194969    0.279430
C        4.632915    0.963028    0.210884
H        3.849600    1.729518    0.301873
H        5.047308    1.065423   -0.802317
C        5.732695    1.234177    1.242806
H        6.547393    0.505052    1.154772
H        6.164137    2.232939    1.112318
H        5.340379    1.170825    2.265092

43
Pd-E-c_142, G=-876.497826 a.u.
C       -2.953661    1.643319    0.137851
C       -2.333316   -0.728924    0.225717
C       -3.629681   -1.048374    0.478999
C       -4.631344   -0.020877    0.569753
C       -4.308599    1.295618    0.403759
C       -2.234533    2.794237   -0.083208
C       -0.741977    1.078113   -0.199602
H       -3.916362   -2.085017    0.613665
H       -5.656307   -0.311090    0.773277
H       -5.055327    2.079057    0.469204
H       -2.552013    3.824609   -0.113717
N       -0.917279    2.417612   -0.280904
N       -2.000432    0.605350    0.058135
C        0.158130    3.371238   -0.552215
H       -0.045600    3.905673   -1.483822
H        0.234901    4.086871    0.270425
H        1.092248    2.818578   -0.644727
N       -1.215706   -1.658219    0.103795
C       -1.032050   -2.420407    1.378279
H       -1.916097   -3.029960    1.600696
H       -0.165346   -3.073891    1.270884
H       -0.858862   -1.719091    2.196044
C       -1.449660   -2.604638   -1.031584
H       -0.580130   -3.256390   -1.125922
H       -2.340946   -3.217814   -0.852139
H       -1.578837   -2.036339   -1.954053
Pd       0.637669   -0.487542   -0.310195
C        2.125043   -1.952045   -0.453224
C        2.961453   -0.770996   -0.676413
H        1.931995   -2.603650   -1.305289
H        2.249479   -2.478073    0.494197
H        2.212714    0.231844   -0.644638
H        3.304115   -0.663128   -1.710575
C        4.037110   -0.411343    0.356225
H        3.626007   -0.540547    1.365515
H        4.839725   -1.153114    0.246980
C        4.617018    0.999132    0.198156
H        3.810190    1.737920    0.317161
H        5.001737    1.121827   -0.823753
C        5.732720    1.295612    1.205468
H        6.569552    0.597863    1.086259
H        6.123656    2.309248    1.071414
H        5.370712    1.210355    2.236899

35
Pd-E-c_143, G=-817.430307 a.u.
C       -3.227044    1.070577    0.175723
C       -2.212208   -1.212424    0.243482
C       -3.475146   -1.716794    0.519766
C       -4.591372   -0.844912    0.621698
C       -4.505199    0.520688    0.459263
C       -2.670936    2.313811   -0.056274
C       -0.959316    0.814116   -0.194128
H       -3.583741   -2.786078    0.653593
H       -5.561235   -1.285756    0.839310
H       -5.370517    1.167891    0.541026
H       -3.119694    3.293920   -0.083932
N       -1.309724    2.116944   -0.273686
N       -2.142498    0.182373    0.081615
C       -0.375704    3.195169   -0.556853
H       -0.662424    3.713632   -1.477444
H       -0.363917    3.913314    0.269339
H        0.618334    2.764046   -0.677816
O       -1.104419   -1.860747    0.117637
Pd       0.553132   -0.632898   -0.304430
C        2.062384   -2.052250   -0.417514
C        2.876998   -0.852931   -0.661107
H        1.878862   -2.725097   -1.253934
H        2.183638   -2.557411    0.540796
H        2.126865    0.130230   -0.667853
H        3.249356   -0.774159   -1.688339
C        3.936440   -0.466981    0.378599
H        3.506681   -0.579428    1.382101
H        4.752328   -1.199240    0.303040
C        4.501569    0.948016    0.208835
H        3.682102    1.676207    0.294008
H        4.908085    1.058823   -0.806609
C        5.589424    1.282273    1.234714
H        6.438510    0.592987    1.151480
H        5.971040    2.299421    1.092508
H        5.203204    1.210596    2.258703

43
Pd-E-c_144, G=-1163.152941 a.u.
C       -2.904710    1.899696    0.135616
C       -2.471387   -0.518932    0.219704
C       -3.797227   -0.729850    0.453026
C       -4.719456    0.369404    0.535210
C       -4.286642    1.655945    0.380424
C       -2.105031    2.999334   -0.068270
C       -0.736026    1.179893   -0.176917
H       -4.166794   -1.742326    0.578946
H       -5.767792    0.163398    0.722177
H       -4.968877    2.497045    0.439059
H       -2.348841    4.049792   -0.096090
N       -0.817179    2.531527   -0.251293
N       -2.031627    0.795323    0.062575
C        0.323901    3.411895   -0.500575
H        0.165505    3.972356   -1.425656
H        0.443763    4.108591    0.333137
H        1.219402    2.798696   -0.594913
C       -1.174621   -2.735623    1.623275
H       -2.157530   -3.198688    1.758134
H       -0.414208   -3.521276    1.576641
H       -0.956951   -2.090130    2.478119
C       -1.649953   -2.912328   -1.249772
H       -0.899411   -3.701580   -1.356661
H       -2.614753   -3.368722   -1.005640
H       -1.731139   -2.377565   -2.199654
P       -1.109678   -1.750425    0.070667
Pd       0.684500   -0.392096   -0.312510
C        2.201103   -1.801689   -0.475266
C        3.087011   -0.617621   -0.691156
H        2.056452   -2.461852   -1.330447
H        2.357222   -2.348497    0.455895
H        2.437152    0.367243   -0.653248
H        3.460596   -0.565458   -1.719972
C        4.197651   -0.376282    0.344550
H        3.767589   -0.438255    1.353177
H        4.913684   -1.204229    0.259383
C        4.929744    0.959103    0.168364
H        4.206659    1.784044    0.257691
H        5.339194    1.017344   -0.849623
C        6.057467    1.157133    1.186576
H        6.814644    0.369648    1.096629
H        6.558846    2.118786    1.036808
H        5.674467    1.136029    2.213839

35
Pd-E-c_145, G=-1140.423104 a.u.
C       -3.165140    1.337038    0.140349
C       -2.456072   -1.030671    0.257972
C       -3.765357   -1.367591    0.514755
C       -4.781843   -0.371899    0.587367
C       -4.508545    0.960592    0.406465
C       -2.481008    2.509121   -0.094151
C       -0.934352    0.832619   -0.187148
H       -4.013495   -2.412306    0.661708
H       -5.801213   -0.686946    0.792390
H       -5.278770    1.721675    0.460445
H       -2.827730    3.529350   -0.138700
N       -1.150480    2.167069   -0.285360
N       -2.183330    0.326321    0.075711
C       -0.105233    3.140660   -0.563228
H       -0.324919    3.676483   -1.492042
H       -0.030894    3.860188    0.258241
H        0.840183    2.607963   -0.666494
S       -1.109774   -2.139979    0.138386
Pd       0.593627   -0.590640   -0.301921
C        2.171622   -1.928008   -0.431677
C        2.994488   -0.705241   -0.667136
H        2.054420   -2.608657   -1.274570
H        2.343866   -2.448152    0.511573
H        2.284221    0.242068   -0.665269
H        3.390344   -0.653545   -1.688530
C        4.069499   -0.376045    0.379105
H        3.624427   -0.452060    1.380003
H        4.843771   -1.153697    0.322692
C        4.714721    1.003290    0.201544
H        3.935767    1.777394    0.264481
H        5.141075    1.078755   -0.809041
C        5.804667    1.292674    1.239026
H        6.615139    0.556177    1.177831
H        6.244621    2.285113    1.089466
H        5.400691    1.256363    2.258100

39
Pd-E-c_146, G=-1180.077325 a.u.
C       -3.011492    1.613963    0.134400
C       -2.501409   -0.776015    0.018645
C       -3.827461   -1.060736    0.126516
C       -4.789414   -0.003414    0.268413
C       -4.394135    1.304396    0.273248
C       -2.245188    2.753583    0.071968
C       -0.801662    1.001487   -0.128983
H       -4.156911   -2.093679    0.102249
H       -5.838700   -0.260147    0.363846
H       -5.108252    2.114565    0.372148
H       -2.529693    3.792944    0.122446
N       -0.933225    2.350168   -0.084943
N       -2.088850    0.550950    0.012997
C        0.181650    3.289611   -0.207587
H        0.065608    3.887836   -1.115204
H        0.206747    3.948226    0.664203
H        1.108540    2.720074   -0.261382
S       -1.201350   -1.998447   -0.172807
C       -1.105384   -2.689232    1.535449
H       -2.041616   -3.204422    1.757796
H       -0.284009   -3.409234    1.526442
H       -0.909577   -1.900753    2.262297
Pd       0.654281   -0.504568   -0.388529
C        2.210110   -1.864968   -0.689551
C        3.010787   -0.633126   -0.798667
H        2.028616   -2.435362   -1.599572
H        2.367487   -2.481464    0.196413
H        2.259242    0.317970   -0.652501
H        3.342864   -0.427323   -1.821735
C        4.104249   -0.377258    0.249328
H        3.706300   -0.600225    1.247764
H        4.904875   -1.104826    0.061412
C        4.681328    1.042616    0.216059
H        3.875653    1.766391    0.412129
H        5.053211    1.260211   -0.794638
C        5.809063    1.246890    1.232887
H        6.644450    0.564137    1.039805
H        6.198206    2.269038    1.187687
H        5.459881    1.066717    2.256512

34
Pd-E-c_147, G=-1184.946317 a.u.
C       -4.845040   -0.636836    0.559175
C       -3.631259   -1.324226    0.494293
C       -2.367212   -0.802601    0.224945
C       -5.122867    0.723091    0.377871
C       -1.977479    0.507712   -0.045505
C       -4.238936    1.757484    0.080100
C       -2.855809    1.691783   -0.110961
H       -5.704578   -1.262428    0.786387
H       -3.677351   -2.393781    0.675178
H       -6.166222    1.006890    0.483589
H       -4.676657    2.748663   -0.018081
C       -0.717374    2.232117   -0.512518
H        0.203906    2.755402   -0.733928
C       -1.993642    2.765922   -0.413037
H       -2.277753    3.801348   -0.541391
N       -0.698739    0.885045   -0.294189
Cl      -1.060873   -2.022277    0.232378
Pd       0.894927   -0.568674   -0.294976
C        2.506593   -1.852867   -0.333043
C        3.251397   -0.623705   -0.621987
H        2.355073   -2.568316   -1.141662
H        2.630781   -2.303219    0.652865
H        2.416260    0.283480   -0.661195
H        3.600149   -0.559352   -1.657878
C        4.273363   -0.110857    0.401837
H        3.856517   -0.212696    1.411652
H        5.137907   -0.786108    0.347793
C        4.729334    1.332500    0.157602
H        3.858941    2.002636    0.220061
H        5.117781    1.422964   -0.866079
C        5.798819    1.788211    1.155428
H        6.695437    1.161329    1.089544
H        6.100635    2.821792    0.959422
H        5.429234    1.737417    2.186300

34
Pd-E-c_148, G=-1184.983403 a.u.
C       -3.686330   -1.413977    0.520692
C       -2.418190   -0.953713    0.258761
C       -2.132731    0.416542    0.025974
C       -3.239312    1.325245    0.074558
C       -4.545287    0.840948    0.345938
C       -4.764238   -0.499309    0.564249
H       -3.859632   -2.471060    0.692654
C       -2.973146    2.698402   -0.156473
H       -5.368427    1.548369    0.377713
H       -5.762287   -0.870600    0.771596
C       -1.687710    3.112833   -0.415726
C       -0.658929    2.151439   -0.444720
H       -3.794379    3.408911   -0.125530
H       -1.450101    4.155045   -0.597177
H        0.362901    2.454549   -0.647428
N       -0.857876    0.853893   -0.234255
Cl      -1.096759   -2.143971    0.214177
Pd       0.767038   -0.624029   -0.290238
C        2.392705   -1.878921   -0.384396
C        3.125811   -0.633968   -0.650881
H        2.239798   -2.575386   -1.209182
H        2.535144   -2.354270    0.587235
H        2.288820    0.261190   -0.653628
H        3.463226   -0.544426   -1.688723
C        4.161071   -0.147487    0.372871
H        3.757477   -0.275469    1.385127
H        5.025325   -0.820099    0.290694
C        4.612518    1.302135    0.159412
H        3.741914    1.969348    0.249757
H        4.987798    1.419170   -0.866468
C        5.693694    1.734631    1.154964
H        6.590175    1.111133    1.061800
H        5.991662    2.773268    0.981159
H        5.337335    1.657118    2.188786

34
Pd-E-c_149, G=-824.581419 a.u.
C       -4.741736   -0.998018    0.605459
C       -3.475931   -1.578303    0.519240
C       -2.282679   -0.931506    0.232683
C       -5.135141    0.337662    0.433489
C       -2.011949    0.403385   -0.036598
C       -4.354361    1.450162    0.127151
C       -2.971756    1.510063   -0.086403
H       -5.544012   -1.691880    0.842583
H       -3.395067   -2.647638    0.691068
H       -6.197603    0.528016    0.556784
H       -4.883501    2.396932    0.041646
C       -0.878854    2.202760   -0.514505
H       -0.000670    2.791555   -0.746482
C       -2.190910    2.643666   -0.397229
H       -2.547545    3.657056   -0.520060
N       -0.761694    0.860306   -0.299527
F       -1.176836   -1.751140    0.210410
Pd       0.845309   -0.573304   -0.295380
C        2.393554   -1.942369   -0.299905
C        3.190633   -0.763493   -0.601841
H        2.185894   -2.655459   -1.098529
H        2.467338   -2.375687    0.698867
H        2.359768    0.189371   -0.660239
H        3.532271   -0.710538   -1.640463
C        4.213500   -0.247948    0.416536
H        3.798030   -0.340030    1.427591
H        5.071779   -0.931881    0.363913
C        4.682862    1.189306    0.160417
H        3.819373    1.868144    0.222044
H        5.068269    1.268748   -0.865279
C        5.760719    1.639827    1.151440
H        6.650911    1.003845    1.085828
H        6.071623    2.669100    0.947640
H        5.394608    1.599296    2.183955

34
Pd-E-c_150, G=-824.615628 a.u.
C       -3.477851   -1.732207    0.547765
C       -2.288285   -1.120989    0.267235
C       -2.154314    0.265499    0.037916
C       -3.343478    1.054353    0.108215
C       -4.582915    0.425270    0.399623
C       -4.646828   -0.933913    0.613756
H       -3.513081   -2.803532    0.713784
C       -3.206955    2.446735   -0.123364
H       -5.480425    1.034027    0.450627
H       -5.595780   -1.410348    0.835834
C       -1.966473    2.975552   -0.400732
C       -0.848195    2.117611   -0.449319
H       -4.086813    3.082401   -0.079308
H       -1.830511    4.035821   -0.582717
H        0.137752    2.514976   -0.666836
N       -0.925235    0.808307   -0.239235
F       -1.139784   -1.886688    0.198987
Pd       0.724776   -0.631105   -0.290461
C        2.299676   -1.958746   -0.354524
C        3.069570   -0.754129   -0.636266
H        2.097236   -2.655588   -1.168627
H        2.398361   -2.417518    0.630602
H        2.222418    0.178889   -0.657241
H        3.397129   -0.669726   -1.677359
C        4.098359   -0.249350    0.381571
H        3.699299   -0.375829    1.395523
H        4.966962   -0.916865    0.298428
C        4.539957    1.202029    0.157949
H        3.665790    1.864050    0.249948
H        4.909194    1.315803   -0.870447
C        5.623796    1.644837    1.145926
H        6.523636    1.026558    1.050583
H        5.914141    2.684450    0.965741
H        5.273328    1.569994    2.181909

36
Pd-E-c_151, G=-780.675449 a.u.
C       -3.232465    2.023736    0.121019
C       -2.025576    1.201278   -0.015398
C       -4.432605    1.428489    0.361205
C       -2.240007   -0.230711    0.125884
C       -3.519119   -0.839253    0.379490
C       -4.601859   -0.015013    0.495269
C       -3.240557   -2.266028    0.437970
H       -3.951487   -3.061552    0.612414
C       -1.899435   -2.396950    0.227841
H       -5.319556    2.046535    0.460534
H       -5.599254   -0.402195    0.686182
H       -1.295622   -3.292286    0.194128
N       -1.288925   -1.134339    0.035925
H       -3.172423    3.101351    0.031663
C       -0.388194    2.942909   -0.415692
H        0.378299    3.169889    0.334498
H        0.085913    3.040267   -1.399438
H       -1.199322    3.670482   -0.333369
N       -0.795666    1.561341   -0.243962
Pd       0.563369   -0.254488   -0.337731
C        1.878845   -1.799283   -0.451069
C        2.880528   -0.729255   -0.679507
H        1.621383   -2.440209   -1.294751
H        1.925976   -2.328290    0.502173
H        2.294091    0.319688   -0.669790
H        3.256881   -0.714565   -1.707792
C        3.989960   -0.540776    0.366260
H        3.548140   -0.571420    1.370557
H        4.654868   -1.411136    0.289141
C        4.801110    0.747544    0.184209
H        4.128090    1.614402    0.265317
H        5.217989    0.774209   -0.831926
C        5.933424    0.881820    1.207531
H        6.643235    0.050810    1.124469
H        6.490670    1.811460    1.055018
H        5.545008    0.888961    2.232789

38
Pd-E-c_152, G=-819.599253 a.u.
C       -4.579127   -0.861535    0.568918
C       -3.326267   -1.420076    0.442761
C       -2.058917   -0.799302    0.162899
C       -5.039294    0.477504    0.469743
C       -1.937953    0.620920   -0.037552
C       -4.294902    1.605166    0.207804
C       -2.904696    1.683333   -0.021346
H       -5.365121   -1.584413    0.785774
H       -6.107043    0.617768    0.620073
H       -4.833119    2.551594    0.171151
C       -0.842134    2.479322   -0.449769
H        0.023171    3.093672   -0.666151
C       -2.159939    2.867913   -0.291388
H       -2.559190    3.871922   -0.357639
N       -0.708597    1.127258   -0.296904
N       -0.926598   -1.504166    0.073563
C       -0.933084   -2.947195    0.257073
H       -1.288060   -3.233770    1.258716
H       -1.567882   -3.454190   -0.485445
H        0.081620   -3.325550    0.141955
H       -3.295783   -2.495656    0.576011
Pd       0.766414   -0.399568   -0.332952
C        2.286057   -1.758551   -0.393520
C        3.133580   -0.557904   -0.657759
H        2.177383   -2.466554   -1.216869
H        2.447732   -2.252980    0.567041
H        2.428459    0.397196   -0.695733
H        3.538839   -0.537997   -1.675958
C        4.197055   -0.198252    0.389285
H        3.742456   -0.246535    1.387462
H        4.971330   -0.977508    0.359933
C        4.843092    1.176229    0.178898
H        4.063598    1.950893    0.214091
H        5.278174    1.223491   -0.829587
C        5.923930    1.493159    1.217698
H        6.735301    0.755756    1.183970
H        6.364299    2.481287    1.044289
H        5.510730    1.485689    2.233646

38
Pd-E-c_153, G=-819.620846 a.u.
C       -3.373415   -1.557081    0.474640
C       -2.119805   -0.970691    0.200971
C       -2.105448    0.468302    0.036971
C       -3.301154    1.244881    0.148454
C       -4.529558    0.598433    0.425300
C       -4.536676   -0.776664    0.580498
H       -3.447548   -2.630046    0.606840
C       -3.171158    2.645585   -0.031122
H       -5.439798    1.184256    0.510748
H       -5.476102   -1.282517    0.793139
C       -1.940344    3.205022   -0.299705
C       -0.815415    2.363356   -0.392365
H       -4.057958    3.270428    0.046151
H       -1.823351    4.275022   -0.440275
H        0.170757    2.766478   -0.603022
N       -0.899944    1.047521   -0.229326
N       -0.948053   -1.633855    0.080945
C       -0.944652   -3.072382    0.239217
H       -1.588503   -3.570495   -0.505452
H        0.068674   -3.454827    0.113975
H       -1.300356   -3.377816    1.237901
Pd       0.659364   -0.457086   -0.319569
C        2.215281   -1.754750   -0.431333
C        3.045549   -0.533300   -0.686137
H        2.111330   -2.451216   -1.264935
H        2.401895   -2.265011    0.516278
H        2.332689    0.403305   -0.693666
H        3.439476   -0.496457   -1.708584
C        4.123503   -0.191211    0.352079
H        3.682810   -0.257012    1.355587
H        4.898195   -0.968779    0.299645
C        4.765528    1.187310    0.156418
H        3.985612    1.960604    0.214874
H        5.186861    1.252405   -0.856904
C        5.859760    1.488971    1.185753
H        6.671437    0.753461    1.128483
H        6.296647    2.480551    1.023242
H        5.460485    1.463286    2.206956

42
Pd-E-c_154, G=-859.259649 a.u.
C       -4.635535   -0.573504    0.557250
C       -3.387358   -1.189510    0.445931
C       -2.133976   -0.627430    0.174344
C       -4.999835    0.772690    0.431161
C       -1.873447    0.725867   -0.049662
C       -4.183526    1.865500    0.154736
C       -2.802927    1.872045   -0.061504
H       -5.455412   -1.253082    0.777381
H       -3.404563   -2.264684    0.593877
H       -6.056068    0.988544    0.566629
H       -4.674963    2.834639    0.099078
N       -0.618776    1.173858   -0.306148
C       -0.695229    2.520219   -0.478755
H        0.198277    3.091640   -0.696844
N       -0.962125   -1.534904    0.112864
C       -0.763701   -2.225988    1.424878
H       -0.635976   -1.478825    2.209891
H       -1.614152   -2.872630    1.671996
H        0.135952   -2.839110    1.359517
C       -1.136468   -2.541280   -0.980553
H       -1.277498   -2.021316   -1.929544
H       -0.234922   -3.152785   -1.034054
H       -1.996225   -3.195277   -0.791776
C       -1.995700    2.992466   -0.340709
H       -2.326678    4.018111   -0.429748
Pd       0.850504   -0.366732   -0.323829
C        2.375657   -1.738114   -0.375372
C        3.193739   -0.539832   -0.651603
H        2.235444   -2.446305   -1.193089
H        2.518840   -2.215725    0.595777
H        2.439135    0.415717   -0.679504
H        3.557481   -0.494420   -1.683438
C        4.254486   -0.120429    0.375811
H        3.828246   -0.193821    1.384602
H        5.062412   -0.862326    0.321178
C        4.826328    1.283442    0.145328
H        4.012136    2.020917    0.206362
H        5.227801    1.349329   -0.875301
C        5.922110    1.647503    1.152304
H        6.766421    0.951390    1.088569
H        6.307012    2.654988    0.965385
H        5.542719    1.620149    2.180657

42
Pd-E-c_155, G=-859.300659 a.u.
C       -3.448012   -1.269842    0.480568
C       -2.189580   -0.768455    0.212276
C       -2.019447    0.630481    0.023562
C       -3.154829    1.493969    0.114107
C       -4.430543    0.941038    0.391471
C       -4.571189   -0.415769    0.571011
H       -3.593684   -2.335379    0.626617
C       -2.944625    2.883104   -0.081586
H       -5.289135    1.602608    0.459122
H       -5.545355   -0.844009    0.783413
C       -1.679618    3.353315   -0.348098
C       -0.613567    2.432798   -0.419930
H       -3.790651    3.561805   -0.018373
H       -1.485458    4.408819   -0.503148
H        0.395035    2.775532   -0.628704
N       -0.768924    1.127682   -0.242656
N       -1.014789   -1.655036    0.115048
C       -0.796132   -2.377509    1.406445
H       -1.648446   -3.026036    1.641839
H        0.101643   -2.991156    1.319343
H       -0.663872   -1.650297    2.208982
C       -1.195991   -2.641776   -0.994649
H       -0.296631   -3.254458   -1.071842
H       -2.055761   -3.294474   -0.801577
H       -1.353144   -2.105934   -1.931983
Pd       0.727230   -0.430910   -0.312694
C        2.276592   -1.764182   -0.421731
C        3.076947   -0.546438   -0.681122
H        2.136320   -2.455231   -1.253885
H        2.442247   -2.263500    0.534748
H        2.314254    0.393521   -0.673573
H        3.427202   -0.475983   -1.716313
C        4.150412   -0.145587    0.340768
H        3.739400   -0.245310    1.353659
H        4.961775   -0.880891    0.257388
C        4.710553    1.266818    0.135201
H        3.892571    1.997574    0.225031
H        5.096893    1.359327   -0.889184
C        5.818137    1.614869    1.134901
H        6.665725    0.926053    1.042747
H        6.194054    2.628918    0.966129
H        5.453764    1.560824    2.167588

32
Pd-E-c_156, G=-761.258294 a.u.
C       -3.209989    2.235884   -0.055791
C       -2.015618    1.371797   -0.131001
C       -4.419317    1.681217    0.216723
C       -2.264667   -0.045433    0.104544
C       -3.549164   -0.609707    0.390335
C       -4.615184    0.241586    0.446147
C       -3.290092   -2.038317    0.543697
H       -4.012353   -2.811667    0.766936
C       -1.948351   -2.203782    0.348204
H       -5.299548    2.314389    0.272498
H       -5.621607   -0.110410    0.657338
H       -1.358465   -3.108326    0.376078
N       -1.322196   -0.965367    0.077142
H       -3.083479    3.300214   -0.222761
O       -0.863897    1.766576   -0.373114
Pd       0.551324   -0.145551   -0.347964
C        1.873817   -1.674722   -0.363989
C        2.875273   -0.618320   -0.661934
H        1.613149   -2.368855   -1.163840
H        1.917266   -2.139089    0.622794
H        2.291313    0.419510   -0.721106
H        3.251062   -0.675757   -1.689052
C        3.985044   -0.364602    0.371006
H        3.542239   -0.323424    1.374480
H        4.646606   -1.240743    0.353956
C        4.798571    0.906475    0.098874
H        4.127463    1.777796    0.118824
H        5.215889    0.860295   -0.916299
C        5.930684    1.108200    1.111163
H        6.638521    0.271624    1.087397
H        6.489829    2.023383    0.893207
H        5.541717    1.189733    2.132937

34
Pd-E-c_157, G=-800.204286 a.u.
C       -4.519755   -1.208718    0.632652
C       -3.232745   -1.681350    0.501592
C       -2.027451   -0.969782    0.196157
C       -5.057175    0.100045    0.511418
C       -1.986914    0.437494   -0.032436
C       -4.394361    1.272711    0.219718
C       -3.015459    1.444897   -0.027921
H       -5.257850   -1.973238    0.871651
H       -3.075049   -2.747362    0.644922
H       -6.130152    0.177554    0.670636
H       -4.999489    2.177193    0.173004
C       -1.000260    2.336871   -0.492076
H       -0.175978    2.998477   -0.729558
C       -2.341133    2.658006   -0.328517
H       -2.791398    3.638833   -0.412464
O       -0.930490   -1.651094    0.127628
N       -0.783279    1.004219   -0.314941
Pd       0.743995   -0.493921   -0.321433
C        2.228912   -1.886541   -0.334597
C        3.083025   -0.710395   -0.628872
H        2.075002   -2.609269   -1.136096
H        2.346545   -2.349218    0.646561
H        2.368045    0.258289   -0.703619
H        3.485559   -0.712188   -1.647966
C        4.134926   -0.306702    0.412720
H        3.678478   -0.340080    1.410330
H        4.921992   -1.073432    0.402160
C        4.757873    1.073148    0.170614
H        3.965243    1.834946    0.187683
H        5.193130    1.104384   -0.838365
C        5.832095    1.431196    1.202759
H        6.655990    0.707316    1.185851
H        6.255419    2.422525    1.007178
H        5.418132    1.439551    2.218327

34
Pd-E-c_158, G=-800.225853 a.u.
C       -3.261624   -1.845141    0.536614
C       -2.065751   -1.178744    0.238309
C       -2.142629    0.247842    0.047289
C       -3.385008    0.948276    0.157424
C       -4.561392    0.223529    0.460771
C       -4.477634   -1.146547    0.642811
H       -3.225609   -2.919967    0.684236
C       -3.346539    2.351086   -0.050578
H       -5.508775    0.747681    0.546184
H       -5.379105   -1.708527    0.876113
C       -2.155122    2.978080   -0.343088
C       -0.977229    2.206151   -0.432047
H       -4.269134    2.922200    0.023897
H       -2.105218    4.050054   -0.505896
H       -0.022195    2.669970   -0.661398
N       -0.972064    0.894041   -0.244026
O       -0.920578   -1.810824    0.133912
Pd       0.642158   -0.564248   -0.307404
C        2.180389   -1.881547   -0.377247
C        2.999506   -0.670773   -0.661713
H        2.042721   -2.594596   -1.190298
H        2.334109   -2.362048    0.590301
H        2.264926    0.268738   -0.703414
H        3.390515   -0.649038   -1.685374
C        4.061090   -0.271837    0.372142
H        3.619812   -0.330622    1.375512
H        4.859305   -1.026106    0.336797
C        4.659917    1.121562    0.147515
H        3.855930    1.870866    0.189348
H        5.080445    1.178450   -0.866581
C        5.742660    1.477953    1.171350
H        6.577243    0.767554    1.129433
H        6.147997    2.479285    0.988763
H        5.343044    1.460501    2.192535

38
Pd-E-c_159, G=-839.843725 a.u.
C       -4.684544   -0.686665    0.547838
C       -3.444877   -1.320384    0.445956
C       -2.193613   -0.753877    0.179670
C       -5.043014    0.661103    0.419353
C       -1.916632    0.605441   -0.046240
C       -4.218677    1.747057    0.147005
C       -2.835681    1.744413   -0.062097
H       -5.509686   -1.360980    0.764245
H       -6.098862    0.880835    0.549396
H       -4.702451    2.719804    0.087940
O       -1.066982   -1.549948    0.116651
N       -0.657797    1.040307   -0.296468
C       -0.725332    2.392734   -0.471067
H        0.172930    2.957186   -0.685409
C       -2.020271    2.866366   -0.338916
H       -2.350795    3.891984   -0.429009
C       -1.160625   -2.979882    0.317992
H       -1.802614   -3.427003   -0.445274
H       -0.144456   -3.352814    0.212599
H       -1.534379   -3.195749    1.322162
H       -3.473089   -2.392569    0.595539
Pd       0.858321   -0.457485   -0.325257
C        2.390589   -1.840100   -0.375857
C        3.191396   -0.646827   -0.637277
H        2.213156   -2.530883   -1.200950
H        2.493272   -2.313498    0.602077
H        2.382171    0.313618   -0.666060
H        3.541909   -0.566179   -1.671068
C        4.221241   -0.181929    0.398871
H        3.800295   -0.298210    1.405329
H        5.068841   -0.877299    0.328568
C        4.714840    1.255012    0.191466
H        3.862074    1.945444    0.270300
H        5.107260    1.361062   -0.829217
C        5.794117    1.657452    1.201530
H        6.674576    1.009662    1.120780
H        6.122532    2.687614    1.032195
H        5.421507    1.590253    2.230393

38
Pd-E-c_160, G=-839.829108 a.u.
C       -4.680604   -0.406296    0.484741
C       -3.368282   -0.957202    0.345804
C       -2.173018   -0.294384    0.102713
C       -5.015262    0.912235    0.401657
C       -1.779551    1.082740   -0.094350
C       -4.149662    2.029590    0.160865
C       -2.800243    2.114367   -0.047382
H       -5.475928   -1.122102    0.674289
H       -6.064821    1.160438    0.531955
H       -4.665147    2.987289    0.140338
O       -1.159010   -1.230156    0.046190
N       -0.503887    1.329273   -0.308354
H       -2.426684    3.119300   -0.204475
C       -0.050361    2.705286   -0.515358
H        1.027789    2.700452   -0.672943
H       -0.518297    3.159766   -1.398497
H       -0.261514    3.339243    0.355844
C       -1.710976   -2.478891    0.252262
C       -3.042025   -2.361810    0.437730
H       -3.739207   -3.167335    0.621443
H       -1.017511   -3.304471    0.232035
Pd       0.845858   -0.359357   -0.345049
C        2.240067   -1.883297   -0.410499
C        3.157305   -0.768982   -0.638675
H        2.002552   -2.535682   -1.251237
H        2.280893   -2.383628    0.558219
H        2.447727    0.263568   -0.653117
H        3.526438   -0.703635   -1.667112
C        4.216879   -0.431296    0.416766
H        3.774855   -0.524304    1.416582
H        4.990742   -1.207219    0.340242
C        4.855083    0.952267    0.243467
H        4.075108    1.723708    0.327665
H        5.268269    1.037909   -0.770908
C        5.957113    1.224800    1.272155
H        6.768843    0.493271    1.186983
H        6.389417    2.219651    1.126781
H        5.567515    1.175791    2.295721

38
Pd-E-c_161, G=-839.880360 a.u.
C       -3.485815   -1.428508    0.478970
C       -2.239485   -0.903926    0.215963
C       -2.067358    0.498001    0.024276
C       -3.210755    1.347919    0.110153
C       -4.484906    0.785051    0.382512
C       -4.611210   -0.571505    0.561299
H       -3.626675   -2.492154    0.625769
C       -3.005653    2.736977   -0.086226
H       -5.349242    1.438683    0.446087
H       -5.582384   -1.008503    0.769535
C       -1.741755    3.215138   -0.348013
C       -0.669147    2.304221   -0.415389
H       -3.855372    3.411358   -0.027450
H       -1.554907    4.271994   -0.502984
H        0.337287    2.654011   -0.620759
N       -0.817076    0.996427   -0.237302
C       -1.190191   -3.097689    0.294964
H       -1.848977   -3.520220   -0.468808
H       -0.181709   -3.487456    0.175997
H       -1.564151   -3.322876    1.297612
O       -1.086600   -1.668722    0.118677
Pd       0.735863   -0.519088   -0.315603
C        2.288688   -1.863658   -0.419668
C        3.071688   -0.651262   -0.666470
H        2.111638   -2.539958   -1.256707
H        2.413614   -2.357570    0.545415
H        2.255834    0.290943   -0.661433
H        3.409539   -0.548807   -1.702620
C        4.114012   -0.203664    0.365237
H        3.707960   -0.343880    1.374794
H        4.964340   -0.892279    0.268549
C        4.596447    1.240256    0.181764
H        3.740410    1.923686    0.286692
H        4.974302    1.370559   -0.841591
C        5.686547    1.628604    1.185711
H        6.569723    0.988390    1.079244
H        6.006370    2.664163    1.033816
H        5.328414    1.537042    2.217793

36
Pd-E-c_162, G=-1067.289004 a.u.
C       -3.623830    1.583020    0.253969
C       -2.308855    1.012398    0.076976
C       -4.710643    0.774639    0.458858
C       -2.226591   -0.428219    0.127817
C       -3.378883   -1.266950    0.345383
C       -4.601962   -0.661653    0.507433
C       -2.871146   -2.619514    0.326121
H       -3.437608   -3.531114    0.455032
C       -1.524698   -2.512839    0.110053
H       -5.691290    1.220449    0.590609
H       -5.501858   -1.248214    0.673375
H       -0.786907   -3.298241    0.028912
N       -1.130664   -1.171978   -0.011921
H       -3.751733    2.659468    0.225267
C       -0.944881    3.591734   -0.255738
H       -1.962513    3.944192   -0.075390
H       -0.271602    4.031298    0.489203
H       -0.612678    3.934300   -1.243021
P       -0.795097    1.763083   -0.182672
Pd       0.688293   -0.185977   -0.347835
C        1.959873   -1.792143   -0.516253
C        2.993499   -0.749747   -0.702756
H        1.663590   -2.382886   -1.382769
H        1.968002   -2.347127    0.422621
H        2.446926    0.322269   -0.659444
H        3.372081   -0.712110   -1.729847
C        4.103036   -0.636467    0.354570
H        3.653840   -0.683808    1.354959
H        4.736488   -1.527276    0.251933
C        4.960865    0.627213    0.218705
H        4.319284    1.514700    0.325335
H        5.384747    0.671746   -0.793877
C        6.091017    0.685397    1.251505
H        6.770364   -0.167989    1.144291
H        6.682796    1.598384    1.132407
H        5.696880    0.673284    2.274495

42
Pd-E-c_163, G=-1145.914786 a.u.
C       -4.780295   -0.281377    0.514109
C       -3.566364   -0.966867    0.410890
C       -2.279872   -0.469297    0.164817
C       -5.054125    1.087174    0.401704
C       -1.928191    0.870083   -0.036816
C       -4.170019    2.135182    0.153322
C       -2.788254    2.072470   -0.044423
H       -5.645043   -0.910503    0.712479
H       -3.647510   -2.043348    0.542995
H       -6.096674    1.368179    0.524740
H       -4.607284    3.130536    0.106538
N       -0.640766    1.253046   -0.270447
C       -0.644450    2.605238   -0.422217
H        0.281271    3.131627   -0.619299
C       -0.880443   -2.574964    1.675305
H       -0.708468   -1.884391    2.505179
H       -1.834585   -3.091103    1.823280
H       -0.075414   -3.316353    1.668821
C       -1.305099   -2.893637   -1.194149
H       -1.401061   -2.402972   -2.166379
H       -0.508009   -3.640679   -1.260115
H       -2.244080   -3.399926   -0.947832
C       -1.917506    3.149808   -0.294598
H       -2.187096    4.194242   -0.372239
P       -0.843887   -1.651410    0.083469
Pd       0.907101   -0.267120   -0.331330
C        2.485274   -1.561429   -0.422328
C        3.337816   -0.350646   -0.678482
H        2.388281   -2.265784   -1.249410
H        2.658086   -2.065587    0.530495
H        2.660968    0.598015   -0.687160
H        3.726431   -0.338044   -1.703008
C        4.430299   -0.043961    0.359741
H        3.987551   -0.068109    1.364612
H        5.163114   -0.860746    0.321688
C        5.138088    1.296917    0.131882
H        4.397701    2.109790    0.173267
H        5.560574    1.316619   -0.882198
C        6.247354    1.563386    1.154702
H        7.021166    0.788148    1.111084
H        6.731450    2.527236    0.967295
H        5.850367    1.582022    2.176690

42
Pd-E-c_164, G=-1145.955699 a.u.
C       -3.638397   -1.019807    0.447027
C       -2.343112   -0.595589    0.201397
C       -2.082353    0.797776    0.032190
C       -3.164778    1.727203    0.119263
C       -4.475701    1.245617    0.372791
C       -4.709343   -0.101288    0.533815
H       -3.850639   -2.077754    0.577797
C       -2.880254    3.105746   -0.053457
H       -5.291830    1.959715    0.437355
H       -5.713060   -0.465659    0.727500
C       -1.588425    3.508843   -0.297346
C       -0.575617    2.530436   -0.368503
H       -3.689510    3.828091    0.009057
H       -1.332728    4.553569   -0.435155
H        0.451792    2.824848   -0.560280
N       -0.797736    1.231035   -0.212415
C       -1.357575   -2.973649   -1.224736
H       -1.470331   -2.463191   -2.184735
H       -0.550263   -3.707305   -1.311541
H       -2.288007   -3.497855   -0.982220
P       -0.924355   -1.750934    0.079690
C       -0.904453   -2.719073    1.643811
H       -1.850745   -3.249864    1.792414
H       -0.091243   -3.450234    1.603308
H       -0.729752   -2.048807    2.489425
Pd       0.781388   -0.313285   -0.319949
C        2.371139   -1.582905   -0.454052
C        3.226241   -0.367225   -0.697820
H        2.270335   -2.274063   -1.291833
H        2.556076   -2.104474    0.487179
H        2.556843    0.579555   -0.676185
H        3.602605   -0.340162   -1.726740
C        4.337107   -0.094124    0.330417
H        3.908439   -0.132023    1.341031
H        5.059456   -0.918593    0.266989
C        5.057795    1.242364    0.117615
H        4.327620    2.063008    0.184288
H        5.466416    1.276223   -0.901742
C        6.184032    1.477167    1.129603
H        6.947942    0.694039    1.060736
H        6.676860    2.438668    0.953228
H        5.801503    1.481182    2.157234

32
Pd-E-c_165, G=-1084.238160 a.u.
C        3.465606   -1.966414    0.112854
C        2.197404   -1.256673   -0.022656
C        4.617527   -1.279566    0.360171
C        2.263838    0.167233    0.120814
C        3.479134    0.881478    0.380554
C        4.642941    0.169009    0.499160
C        3.084659    2.278215    0.447420
H        3.726051    3.130007    0.628677
C        1.729299    2.298799    0.233559
H        5.554765   -1.817711    0.458992
H        5.593639    0.657773    0.695685
H        1.058937    3.145470    0.205302
N        1.233010    1.008215    0.034815
H        3.464935   -3.046438    0.011835
S        0.742113   -2.018214   -0.325543
Pd      -0.622555    0.141169   -0.349656
C       -1.905992    1.737341   -0.419163
C       -2.926177    0.695239   -0.667847
H       -1.623892    2.385420   -1.249140
H       -1.925135    2.237289    0.550343
H       -2.361186   -0.370536   -0.688860
H       -3.303045    0.709766   -1.696037
C       -4.033149    0.495403    0.379298
H       -3.585906    0.493172    1.381617
H       -4.685095    1.377313    0.327186
C       -4.862695   -0.776519    0.166241
H       -4.202072   -1.654350    0.221802
H       -5.284009   -0.769753   -0.848319
C       -5.992590   -0.920378    1.190864
H       -6.690753   -0.077393    1.133021
H       -6.563350   -1.837599    1.015729
H       -5.600041   -0.961280    2.213704

34
Pd-E-c_166, G=-1123.194235 a.u.
C       -4.763520   -0.843354    0.592172
C       -3.519905   -1.441013    0.491737
C       -2.249347   -0.871832    0.210775
C       -5.155958    0.506003    0.448200
C       -2.030050    0.505426   -0.030648
C       -4.359327    1.596672    0.160891
C       -2.969326    1.618001   -0.055382
H       -5.576618   -1.530436    0.820834
H       -3.503553   -2.516512    0.651695
H       -6.217051    0.703481    0.581019
H       -4.859923    2.561353    0.091426
C       -0.878901    2.316659   -0.482084
H        0.005332    2.900645   -0.706837
C       -2.187227    2.760504   -0.348770
H       -2.546611    3.776483   -0.448024
N       -0.779607    0.972798   -0.293247
S       -0.898019   -1.976711    0.169351
Pd       0.804252   -0.468428   -0.316760
C        2.392460   -1.741642   -0.363640
C        3.232443   -0.528434   -0.648783
H        2.305996   -2.468925   -1.172014
H        2.565618   -2.219334    0.602835
H        2.534618    0.403358   -0.706563
H        3.651015   -0.543161   -1.662391
C        4.295345   -0.166117    0.399213
H        3.830044   -0.174242    1.393923
H        5.052546   -0.962452    0.403239
C        4.973727    1.187025    0.155198
H        4.210785    1.979112    0.155884
H        5.421615    1.193845   -0.848757
C        6.048808    1.513871    1.196997
H        6.844156    0.758511    1.196351
H        6.512895    2.486442    0.998609
H        5.623778    1.546717    2.207576

34
Pd-E-c_167, G=-1123.222402 a.u.
C       -3.581229   -1.561782    0.518315
C       -2.316103   -1.047346    0.246224
C       -2.199520    0.367039    0.046032
C       -3.360691    1.204352    0.127116
C       -4.623681    0.627840    0.406718
C       -4.718981   -0.734966    0.597397
H       -3.687928   -2.631573    0.672849
C       -3.186399    2.595502   -0.080453
H       -5.498649    1.268981    0.466604
H       -5.683668   -1.186999    0.812515
C       -1.936099    3.102226   -0.349482
C       -0.845944    2.210798   -0.411814
H       -4.053158    3.249729   -0.023724
H       -1.773047    4.162482   -0.513031
H        0.154123    2.578772   -0.622354
N       -0.965078    0.903543   -0.223547
S       -0.918839   -2.119755    0.154953
Pd       0.686201   -0.519346   -0.306990
C        2.308032   -1.734248   -0.411129
C        3.137052   -0.502893   -0.677854
H        2.227415   -2.444412   -1.235151
H        2.504658   -2.234295    0.539449
H        2.437939    0.418165   -0.699475
H        3.544559   -0.495776   -1.696358
C        4.216660   -0.171890    0.363502
H        3.765127   -0.201153    1.364283
H        4.969644   -0.971840    0.339113
C        4.899270    1.183097    0.142346
H        4.140582    1.979081    0.171658
H        5.333584    1.211511   -0.867187
C        5.989950    1.480643    1.176738
H        6.781127    0.721555    1.147421
H        6.456571    2.455315    0.994995
H        5.578942    1.491435    2.193581

38
Pd-E-c_168, G=-1162.841015 a.u.
C       -4.808858   -0.569237    0.278459
C       -3.583043   -1.223820    0.135165
C       -2.302949   -0.674016    0.003626
C       -5.101814    0.799502    0.308829
C       -1.953215    0.677374   -0.051869
C       -4.227967    1.878663    0.195000
C       -2.840536    1.856134    0.030429
H       -5.667917   -1.229508    0.370333
H       -3.637583   -2.309333    0.114581
H       -6.151861    1.051848    0.429010
H       -4.679276    2.867831    0.237189
C       -0.697244    2.462757   -0.221350
H        0.223826    3.020355   -0.335473
C       -1.983548    2.968560   -0.082270
H       -2.273356    4.010246   -0.062590
N       -0.670919    1.100840   -0.202164
S       -0.944103   -1.873671   -0.187122
C       -0.872637   -2.594107    1.507114
H       -0.041007   -3.302086    1.500969
H       -0.701156   -1.816076    2.251380
H       -1.803006   -3.129194    1.707787
Pd       0.880580   -0.383512   -0.401167
C        2.472200   -1.655500   -0.629131
C        3.256296   -0.402580   -0.765187
H        2.340194   -2.265489   -1.522849
H        2.641694   -2.242820    0.275169
H        2.497394    0.516103   -0.664773
H        3.611272   -0.237436   -1.788090
C        4.331268   -0.108667    0.293219
H        3.914007   -0.293577    1.291699
H        5.136400   -0.841164    0.148822
C        4.904369    1.311264    0.216154
H        4.092498    2.038749    0.365285
H        5.297452    1.489851   -0.794116
C        6.009409    1.559303    1.248029
H        6.851036    0.872772    1.100403
H        6.395865    2.580463    1.170424
H        5.638552    1.419101    2.270302

38
Pd-E-c_169, G=-1162.880911 a.u.
C       -3.657741   -1.311629    0.050071
C       -2.364380   -0.828395   -0.003419
C       -2.114612    0.574160   -0.002349
C       -3.231300    1.463352    0.090263
C       -4.545963    0.933235    0.166618
C       -4.756100   -0.426462    0.143553
H       -3.836687   -2.382498    0.017199
C       -2.971941    2.857369    0.095316
H       -5.383712    1.621245    0.234434
H       -5.762411   -0.829619    0.189847
C       -1.676406    3.310934    0.007968
C       -0.633911    2.367896   -0.091542
H       -3.804223    3.552162    0.166072
H       -1.441357    4.369466    0.008370
H        0.396173    2.700775   -0.170629
N       -0.831098    1.054344   -0.099051
S       -0.995954   -1.997733   -0.115863
C       -0.883171   -2.593471    1.625569
H       -1.796099   -3.143376    1.863568
H       -0.027253   -3.270728    1.669161
H       -0.742698   -1.759594    2.313756
Pd       0.755583   -0.441057   -0.367251
C        2.354504   -1.675821   -0.685886
C        3.126886   -0.412082   -0.820822
H        2.195287   -2.266464   -1.588107
H        2.562875   -2.283805    0.196407
H        2.370743    0.493279   -0.666892
H        3.442434   -0.223269   -1.852595
C        4.244039   -0.144627    0.200508
H        3.867607   -0.354829    1.210204
H        5.042623   -0.872536    0.005823
C        4.813638    1.277330    0.135770
H        4.008025    2.000133    0.335173
H        5.165873    1.481520   -0.884646
C        5.958806    1.501524    1.128600
H        6.794023    0.820030    0.930336
H        6.341534    2.524775    1.060833
H        5.629285    1.335411    2.161074

32
Pd-E-c_170, G=-1146.468960 a.u.
C       -3.877893   -1.001366    0.567319
C       -2.552588   -0.730646    0.289184
C       -2.098841    0.547789   -0.011390
C       -3.027421    1.638274   -0.038474
C       -4.381632    1.377590    0.243091
C       -4.789639    0.080254    0.539084
H       -5.111598    2.183354    0.230689
H       -5.835034   -0.120736    0.756294
C       -0.934976    2.318607   -0.522336
H       -0.051232    2.891636   -0.777307
N       -0.831987    0.963388   -0.304725
C       -2.232133    2.778291   -0.375323
H       -2.570231    3.799486   -0.493998
H       -4.211366   -2.007082    0.799486
Cl      -1.292383   -2.025645    0.292346
Pd       0.630079   -0.552927   -0.293369
C        2.212799   -1.878476   -0.329821
C        2.971031   -0.655593   -0.642694
H        2.072371   -2.607143   -1.128293
H        2.366261   -2.323085    0.654502
H        2.168809    0.267672   -0.704262
H        3.337393   -0.621469   -1.674264
C        4.006410   -0.155155    0.373214
H        3.580455   -0.227179    1.381959
H        4.857702   -0.849214    0.340306
C        4.496708    1.273941    0.112866
H        3.640980    1.962526    0.154970
H        4.897334    1.340839   -0.908491
C        5.565534    1.725123    1.113480
H        6.449061    1.076648    1.071040
H        5.893313    2.749279    0.905663
H        5.182424    1.699573    2.140669

32
Pd-E-c_171, G=-786.094983 a.u.
C       -3.693305   -1.338090    0.618224
C       -2.421972   -0.917556    0.309387
C       -2.122227    0.399312    0.001059
C       -3.152467    1.385468   -0.005396
C       -4.466326    0.975990    0.309056
C       -4.719596   -0.357805    0.612310
H       -5.282229    1.694582    0.315980
H       -5.731560   -0.670828    0.853872
C       -1.143283    2.268654   -0.536768
H       -0.326854    2.926208   -0.811547
N       -0.903728    0.932361   -0.320479
C       -2.478618    2.597111   -0.360995
H       -2.915655    3.580791   -0.473836
H       -3.898133   -2.376383    0.855643
F       -1.330204   -1.807229    0.285440
Pd       0.566972   -0.559424   -0.289636
C        2.090686   -1.966237   -0.276992
C        2.881359   -0.788031   -0.613442
H        1.897983   -2.702004   -1.057639
H        2.196185   -2.383426    0.725237
H        2.070683    0.181065   -0.706161
H        3.236371   -0.766523   -1.648695
C        3.910719   -0.258534    0.390611
H        3.489893   -0.321337    1.401787
H        4.768137   -0.945623    0.361926
C        4.387766    1.170906    0.107604
H        3.526861    1.852905    0.146966
H        4.780961    1.227170   -0.917227
C        5.459773    1.642382    1.095233
H        6.348260    1.000638    1.054717
H        5.777510    2.666360    0.872090
H        5.083768    1.626996    2.125199

40
Pd-E-c_172, G=-820.781200 a.u.
C        3.280469    1.778354   -0.212171
C        2.119090    1.030814   -0.050442
C        2.208316   -0.356724   -0.148159
C        3.430223   -1.044041   -0.405283
C        4.593597   -0.266427   -0.565776
C        4.506248    1.120002   -0.468564
H        3.261420    2.863063   -0.144527
H        5.554114   -0.736646   -0.763913
H        5.403241    1.721348   -0.592322
C        1.711881   -2.494938   -0.186300
H        1.080186   -3.372201   -0.125903
C        0.748871    2.301325    1.512141
H       -0.275045    2.628398    1.720780
H        1.079816    1.628997    2.306239
H        1.404462    3.183841    1.496991
N        1.174613   -1.242013   -0.016912
N        0.779008    1.575869    0.221069
C        0.328168    2.461435   -0.876978
H       -0.698124    2.788668   -0.680602
H        0.968658    3.350136   -0.971176
H        0.354662    1.905885   -1.816575
C        3.075809   -2.431455   -0.424283
H        3.732880   -3.275309   -0.590270
Pd      -0.577529   -0.307174    0.340394
C       -1.911696   -1.819335    0.482112
C       -2.927638   -0.737074    0.698436
H       -1.698616   -2.465044    1.334823
H       -1.999504   -2.376631   -0.452519
H       -2.375221    0.299849    0.681752
H       -3.330138   -0.738581    1.718116
C       -4.038816   -0.605240   -0.352970
H       -3.586014   -0.624918   -1.353076
H       -4.675060   -1.498105   -0.281344
C       -4.900420    0.653352   -0.196594
H       -4.258266    1.543155   -0.273234
H       -5.334258    0.674563    0.813229
C       -6.021472    0.742932   -1.237242
H       -6.701384   -0.114325   -1.161933
H       -6.616599    1.652937   -1.103130
H       -5.615992    0.756069   -2.256208

34
Pd-E-c_173, G=-800.204286 a.u.
C       -4.519730   -1.209139    0.632143
C       -3.232634   -1.681556    0.501201
C       -2.027390   -0.969783    0.196065
C       -5.057336    0.099557    0.511007
C       -1.986983    0.437558   -0.032240
C       -4.394643    1.272348    0.219548
C       -3.015719    1.444760   -0.027828
H       -5.257744   -1.973807    0.870916
H       -3.074810   -2.747575    0.644377
H       -6.130351    0.176869    0.670062
H       -4.999883    2.176751    0.172807
C       -1.000603    2.337154   -0.491485
H       -0.176387    2.998943   -0.728707
C       -2.341568    2.658021   -0.328181
H       -2.791999    3.638772   -0.412117
O       -0.930356   -1.650976    0.127526
N       -0.783358    1.004531   -0.314410
Pd       0.743967   -0.493611   -0.321168
C        2.228750   -1.886419   -0.334744
C        3.082924   -0.710300   -0.628974
H        2.074719   -2.609051   -1.136297
H        2.346441   -2.349207    0.646353
H        2.368026    0.258556   -0.703207
H        3.485115   -0.711870   -1.648203
C        4.135223   -0.306977    0.412343
H        3.679097   -0.340525    1.410093
H        4.922205   -1.073793    0.401361
C        4.758243    1.072859    0.170348
H        3.965701    1.834730    0.187868
H        5.193154    1.104280   -0.838776
C        5.832869    1.430568    1.202197
H        6.656688    0.706610    1.184829
H        6.256217    2.421908    1.006709
H        5.419257    1.438715    2.217910

36
Pd-E-c_174, G=-801.352303 a.u.
C       -3.668759   -1.025840    0.522899
C       -2.360242   -0.676071    0.238840
C       -2.028096    0.654350   -0.008775
C       -3.001629    1.690354    0.020166
C       -4.337432    1.334438    0.310494
C       -4.648150    0.002987    0.553798
H       -5.119954    2.088688    0.344417
H       -5.674626   -0.275881    0.777235
C       -0.946908    2.490598   -0.465133
H       -0.095744    3.115896   -0.709015
N       -0.782035    1.136231   -0.302693
O       -1.256666   -1.550171    0.165469
C       -2.265607    2.880148   -0.281721
H       -2.651054    3.888954   -0.355763
C       -1.484864   -2.941752    0.378262
H       -0.519725   -3.436338    0.272289
H       -1.883144   -3.110871    1.385027
H       -2.188287   -3.329055   -0.367387
H       -3.959984   -2.051809    0.719938
Pd       0.603099   -0.439285   -0.326476
C        2.097247   -1.868382   -0.383367
C        2.913927   -0.681376   -0.663353
H        1.925700   -2.569212   -1.200904
H        2.225597   -2.342089    0.591305
H        2.147433    0.297901   -0.709810
H        3.282333   -0.629966   -1.693169
C        3.961135   -0.241954    0.366805
H        3.531655   -0.331584    1.372524
H        4.790517   -0.961061    0.312316
C        4.497064    1.178342    0.151479
H        3.663621    1.891870    0.215296
H        4.901125    1.264487   -0.867112
C        5.578413    1.563410    1.166148
H        6.441201    0.889055    1.103560
H        5.938555    2.582814    0.991104
H        5.193216    1.517564    2.191870

36
Pd-E-c_175, G=-801.333639 a.u.
C        3.578562   -0.628473   -0.393089
C        2.301041   -0.155023   -0.136333
C        1.882700    1.174839    0.055699
C        2.966769    2.087473   -0.037276
C        4.280210    1.648904   -0.296537
C        4.627758    0.311303   -0.479841
H        2.782766    3.148759    0.092472
H        5.061666    2.403691   -0.355181
H        5.651393    0.010752   -0.677093
C        0.160826    2.784711    0.498350
H       -0.917605    2.826758    0.676591
H        0.658980    3.248131    1.368483
H        0.377389    3.426131   -0.374316
C        2.126790   -2.365817   -0.308970
H        1.558796   -3.282572   -0.297625
N        0.566111    1.411796    0.290941
O        1.393177   -1.208292   -0.079925
C        3.433635   -2.069258   -0.500641
H        4.215155   -2.791136   -0.697242
Pd      -0.595351   -0.346886    0.337487
C       -1.933747   -1.934085    0.411901
C       -2.872378   -0.835227    0.660837
H       -1.693082   -2.594484    1.245024
H       -1.998511   -2.437240   -0.553856
H       -2.213876    0.222613    0.687398
H       -3.252262   -0.800057    1.687197
C       -3.952813   -0.531400   -0.383740
H       -3.508998   -0.597184   -1.385042
H       -4.702134   -1.332703   -0.317300
C       -4.637433    0.828536   -0.202994
H       -3.883371    1.624683   -0.278499
H       -5.055523    0.893781    0.811516
C       -5.746121    1.075579   -1.231067
H       -6.533105    0.315101   -1.157789
H       -6.213499    2.054633   -1.080437
H       -5.351028    1.048483   -2.253706

40
Pd-E-c_176, G=-1107.423770 a.u.
C        3.555970    1.427040   -0.323758
C        2.297368    0.855004   -0.122870
C        2.200828   -0.545198   -0.153998
C        3.328155   -1.394949   -0.380052
C        4.578354   -0.783895   -0.578305
C        4.680619    0.607275   -0.548885
H        3.680491    2.507739   -0.308487
H        5.466307   -1.387381   -0.754250
H        5.650090    1.074315   -0.702882
C        1.454727   -2.613037   -0.092848
H        0.722465   -3.403792    0.008951
C        0.967080    2.778836    1.648727
H        0.056204    3.352492    1.851185
H        1.193668    2.164244    2.524551
H        1.796331    3.474600    1.480933
N        1.067611   -1.297341    0.019083
C        0.472721    2.891141   -1.189172
H       -0.445524    3.466005   -1.027547
H        1.318630    3.583706   -1.257642
H        0.382960    2.349188   -2.134877
C        2.812001   -2.728720   -0.334502
H        3.362540   -3.651762   -0.462086
P        0.706945    1.673544    0.186134
Pd      -0.693504   -0.317177    0.358288
C       -1.986854   -1.914836    0.526908
C       -3.003033   -0.845784    0.712625
H       -1.739464   -2.524622    1.395170
H       -2.037608   -2.482859   -0.402617
H       -2.454309    0.218602    0.680156
H       -3.406303   -0.814783    1.731244
C       -4.104585   -0.724491   -0.350036
H       -3.643893   -0.773622   -1.345361
H       -4.751785   -1.607829   -0.261340
C       -4.952646    0.547277   -0.231111
H       -4.299753    1.427265   -0.323696
H       -5.394959    0.597252    0.774054
C       -6.063852    0.623316   -1.283317
H       -6.753649   -0.224680   -1.193763
H       -6.650331    1.542508   -1.176262
H       -5.649493    0.607906   -2.298694

34
Pd-E-c_177, G=-1123.194235 a.u.
C       -4.763525   -0.843350    0.592167
C       -3.519911   -1.441013    0.491739
C       -2.249351   -0.871833    0.210782
C       -5.155961    0.506006    0.448190
C       -2.030056    0.505426   -0.030642
C       -4.359330    1.596675    0.160883
C       -2.969327    1.618003   -0.055384
H       -5.576626   -1.530430    0.820827
H       -3.503561   -2.516512    0.651698
H       -6.217055    0.703484    0.581005
H       -4.859925    2.561357    0.091418
C       -0.878899    2.316653   -0.482082
H        0.005336    2.900634   -0.706835
C       -2.187221    2.760506   -0.348757
H       -2.546602    3.776487   -0.448004
N       -0.779612    0.972792   -0.293244
S       -0.898024   -1.976708    0.169353
Pd       0.804251   -0.468430   -0.316760
C        2.392462   -1.741639   -0.363637
C        3.232445   -0.528431   -0.648781
H        2.306002   -2.468924   -1.172009
H        2.565623   -2.219331    0.602838
H        2.534622    0.403361   -0.706558
H        3.651014   -0.543158   -1.662391
C        4.295351   -0.166116    0.399212
H        3.830051   -0.174235    1.393923
H        5.052548   -0.962455    0.403241
C        4.973739    1.187022    0.155193
H        4.210801    1.979112    0.155872
H        5.421629    1.193835   -0.848762
C        6.048818    1.513869    1.196992
H        6.844162    0.758504    1.196354
H        6.512912    2.486436    0.998599
H        5.623786    1.546724    2.207570

36
Pd-E-c_178, G=-1124.360398 a.u.
C       -3.844924   -0.940157    0.145867
C       -2.493217   -0.628510    0.023214
C       -2.086619    0.708710   -0.011043
C       -3.033036    1.778143    0.094137
C       -4.392264    1.447626    0.234679
C       -4.782261    0.108228    0.259101
H       -5.144921    2.228598    0.317566
H       -5.835159   -0.141344    0.360027
C       -0.932084    2.553616   -0.135974
H       -0.047778    3.172762   -0.235087
N       -0.814548    1.182802   -0.150791
C       -2.245458    2.968983    0.012244
H       -2.595362    3.992340    0.054372
H       -4.178289   -1.974419    0.152663
S       -1.189526   -1.857582   -0.137276
C       -1.026329   -2.453305    1.597970
H       -0.169624   -3.130525    1.638254
H       -0.877556   -1.609274    2.272387
H       -1.937621   -2.994403    1.862978
Pd       0.631270   -0.346379   -0.401429
C        2.188370   -1.656095   -0.676488
C        3.007908   -0.416391   -0.812469
H        2.054601   -2.256471   -1.576901
H        2.385037   -2.264006    0.209529
H        2.292042    0.520618   -0.702378
H        3.373490   -0.263441   -1.834302
C        4.105756   -0.177241    0.234995
H        3.686904   -0.348839    1.235429
H        4.882604   -0.939850    0.085901
C        4.735064    1.219181    0.167738
H        3.952709    1.976102    0.321289
H        5.133921    1.389635   -0.842245
C        5.850060    1.420672    1.199154
H        6.663872    0.700496    1.050245
H        6.278081    2.426544    1.128453
H        5.473110    1.289859    2.220772

40
Pd-E-c_179, G=-841.025716 a.u.
C        3.538416   -0.853671   -0.409860
C        2.282314   -0.294954   -0.156341
C        2.018125    1.058251   -0.011012
C        3.124233    1.903934   -0.135208
C        4.405856    1.382293   -0.390702
C        4.633321    0.014073   -0.530588
H        3.002861    2.977926   -0.034659
H        5.238975    2.072054   -0.480322
H        5.630773   -0.365145   -0.727162
C        0.154893    2.384962   -0.836289
H       -0.886336    2.649379   -0.636284
H        0.747163    3.306433   -0.897551
H        0.217765    1.857619   -1.790285
C        2.004183   -2.501254   -0.272216
H        1.383247   -3.381904   -0.232084
N        0.645801    1.494519    0.254629
C        0.561482    2.198017    1.567265
H        1.167110    3.112768    1.569859
H       -0.480300    2.465409    1.760149
H        0.916831    1.533872    2.357683
O        1.328741   -1.290609   -0.068845
C        3.319903   -2.285391   -0.478597
H        4.061081   -3.051304   -0.660317
Pd      -0.643642   -0.391439    0.329825
C       -1.974042   -1.954754    0.444707
C       -2.940867   -0.876144    0.668450
H       -1.693787   -2.581350    1.291947
H       -2.004683   -2.473659   -0.514634
H       -2.285870    0.178639    0.649844
H       -3.298447   -0.816086    1.701420
C       -4.035922   -0.619019   -0.374420
H       -3.606807   -0.706545   -1.380458
H       -4.763540   -1.435180   -0.270188
C       -4.747065    0.729972   -0.213652
H       -4.012535    1.542008   -0.324882
H       -5.146772    0.811417    0.806390
C       -5.879989    0.922559   -1.226767
H       -6.648470    0.149479   -1.113432
H       -6.363827    1.894681   -1.090846
H       -5.506458    0.875652   -2.256381

34
Pd-E-c_180, G=-820.438349 a.u.
C       -4.487343   -1.436459    0.597234
C       -3.167398   -1.784950    0.452049
C       -2.018816   -0.965212    0.168444
C       -5.142937   -0.170945    0.516248
C       -2.154491    0.449004   -0.008021
C       -4.597589    1.060628    0.263884
C       -3.224764    1.346271    0.022959
H       -5.153114   -2.269303    0.811501
H       -2.911529   -2.835394    0.561164
H       -6.217074   -0.197989    0.677386
H       -5.270715    1.913510    0.242803
C       -1.326453    2.466890   -0.412376
H       -0.504083    3.132204   -0.626694
C       -2.657067    2.644233   -0.242153
H       -3.193650    3.581189   -0.295116
O       -0.879375   -1.528602    0.078357
O       -0.996482    1.140984   -0.274478
Pd       0.840755   -0.408908   -0.333681
C        2.277500   -1.817296   -0.364590
C        3.187795   -0.679418   -0.636058
H        2.058593   -2.511175   -1.176668
H        2.333296   -2.289808    0.617322
H        2.505400    0.306063   -0.681519
H        3.571894   -0.681167   -1.661620
C        4.260632   -0.344664    0.410556
H        3.811069   -0.373692    1.411229
H        5.004554   -1.151542    0.375760
C        4.949504    1.005385    0.177739
H        4.196977    1.807325    0.217435
H        5.372612    1.028031   -0.835866
C        6.053355    1.287813    1.201820
H        6.838698    0.524529    1.158722
H        6.522355    2.258475    1.012853
H        5.655268    1.301757    2.223207

32
Pd-E-c_181, G=-781.955638 a.u.
C       -1.678874    2.465201   -0.411070
C       -3.013549    2.505700   -0.185832
C       -3.441256    1.152044    0.111746
C       -2.280489    0.383760    0.036792
C       -4.648595    0.503604    0.428578
C       -2.169443   -0.997746    0.245461
C       -3.396940   -1.614998    0.560618
C       -4.589804   -0.873399    0.645467
H       -5.585023    1.047292    0.501421
H       -0.944687    3.215020   -0.662976
H       -3.630406    3.393469   -0.225437
H       -5.505299   -1.405930    0.892347
O       -1.187468    1.176968   -0.283909
O       -1.015531   -1.645137    0.151424
H       -3.400925   -2.686227    0.738128
Pd       0.544696   -0.417699   -0.316491
C        2.013070   -1.769637   -0.342794
C        2.929707   -0.626160   -0.660110
H        1.834116   -2.500708   -1.131916
H        2.126552   -2.230112    0.640281
H        2.279296    0.343592   -0.737478
H        3.333617   -0.686551   -1.677417
C        4.015501   -0.298238    0.374564
H        3.558703   -0.267048    1.372335
H        4.731713   -1.131301    0.384287
C        4.756526    1.015486    0.099344
H        4.033142    1.843941    0.094602
H        5.193009    0.983198   -0.908940
C        5.857258    1.304981    1.125053
H        6.614643    0.511790    1.128319
H        6.365454    2.250133    0.905001
H        5.445428    1.375339    2.139012

32
Pd-E-c_182, G=-1166.711345 a.u.
C        1.844345    2.309301    0.262011
C        3.174449    2.234438    0.463483
C        3.546303    0.835666    0.383003
C        2.355152    0.147056    0.127485
C        4.736076    0.101459    0.496569
C        2.292579   -1.227960   -0.020087
C        3.470234   -1.956901    0.092023
C        4.678712   -1.282662    0.349372
H        5.680090    0.598251    0.694149
H        1.132307    3.118140    0.230412
H        3.830906    3.073155    0.649751
H        5.588064   -1.868640    0.433566
O        1.297655    1.031885    0.049614
H        3.454206   -3.035682   -0.018711
Cl       0.736368   -2.003566   -0.343507
Pd      -0.716762    0.185039   -0.357005
C       -1.999311    1.774677   -0.405740
C       -3.010459    0.739138   -0.654225
H       -1.696390    2.416114   -1.234384
H       -1.990119    2.256055    0.573787
H       -2.400935   -0.322955   -0.678803
H       -3.378565    0.736022   -1.685562
C       -4.103978    0.493361    0.395410
H       -3.658485    0.521310    1.397640
H       -4.794785    1.344777    0.331129
C       -4.873910   -0.816918    0.189283
H       -4.174131   -1.662950    0.258776
H       -5.288660   -0.838941   -0.827619
C       -6.002067   -0.999720    1.209460
H       -6.737527   -0.190358    1.137627
H       -6.528732   -1.943741    1.040175
H       -5.614448   -1.012427    2.234725

32
Pd-E-c_183, G=-806.342763 a.u.
C       -2.050354   -2.199659    0.383640
C       -3.368686   -1.977083    0.560145
C       -3.600734   -0.554986    0.386690
C       -2.343989   -0.016003    0.107490
C       -4.702279    0.315549    0.432239
C       -2.135057    1.328531   -0.125623
C       -3.208281    2.196793   -0.084428
C       -4.487588    1.672543    0.196607
H       -5.698808   -0.056077    0.645360
H       -1.423833   -3.076584    0.413929
H       -4.105818   -2.734305    0.789217
H       -5.328061    2.357925    0.228005
O       -1.374714   -0.998725    0.099069
H       -3.058787    3.255512   -0.265851
F       -0.849372    1.744658   -0.392329
Pd       0.644707   -0.189092   -0.351731
C        1.976238   -1.719228   -0.349889
C        2.959175   -0.663391   -0.648502
H        1.690197   -2.405594   -1.148391
H        1.989804   -2.163059    0.647482
H        2.326020    0.370797   -0.708656
H        3.322603   -0.698283   -1.680982
C        4.055234   -0.356194    0.382888
H        3.616690   -0.350184    1.388597
H        4.760915   -1.197073    0.349162
C        4.799249    0.958351    0.116838
H        4.084117    1.793454    0.155593
H        5.207392    0.945378   -0.902865
C        5.929915    1.204075    1.120862
H        6.679774    0.405975    1.077857
H        6.437915    2.149593    0.908512
H        5.548370    1.252838    2.147309

36
Pd-E-c_184, G=-821.607830 a.u.
C       -1.988417   -2.402869    0.262083
C       -3.308450   -2.208986    0.461619
C       -3.556942   -0.781801    0.384113
C       -2.313321   -0.206550    0.133519
C       -4.671835    0.066621    0.495116
C       -2.083714    1.154971   -0.018115
C       -3.192409    1.989175    0.092889
C       -4.465346    1.434056    0.347117
H       -5.662762   -0.329078    0.689514
H       -1.351725   -3.272414    0.229927
H       -4.035591   -2.987996    0.644640
H       -5.309484    2.111301    0.428105
O       -1.333265   -1.179734    0.054187
O       -0.773919    1.530297   -0.263685
H       -3.094009    3.063025   -0.013298
C       -0.497833    2.934623   -0.439545
H       -1.054045    3.321210   -1.298271
H       -0.761066    3.484956    0.468260
H        0.572736    3.009542   -0.624129
Pd       0.652583   -0.297268   -0.344358
C        1.978609   -1.832874   -0.439191
C        2.962085   -0.762526   -0.668806
H        1.698912   -2.467933   -1.280974
H        1.998426   -2.342766    0.525799
H        2.324660    0.279305   -0.663754
H        3.327737   -0.727905   -1.700307
C        4.056148   -0.518928    0.380174
H        3.617115   -0.580693    1.383769
H        4.765051   -1.353209    0.292830
C        4.797712    0.811624    0.203369
H        4.080317    1.640825    0.296850
H        5.206686    0.867912   -0.814617
C        5.926930    0.994307    1.222456
H        6.678931    0.202819    1.127179
H        6.432970    1.953199    1.074610
H        5.544498    0.972669    2.249543

38
Pd-E-c_185, G=-1126.449488 a.u.
C       -4.739109    0.995699    0.289546
C       -3.450413    1.435096    0.067622
C       -2.244729    0.710193   -0.187416
C       -5.285827   -0.318013    0.321422
C       -2.240055   -0.709622   -0.147098
C       -4.627069   -1.513761    0.188614
C       -3.230276   -1.696624    0.001232
H       -5.465359    1.788344    0.454176
H       -3.339226    2.514840    0.075254
H       -6.359380   -0.371944    0.480253
H       -5.219295   -2.422777    0.253444
C       -1.235670   -2.698650   -0.210662
H       -0.353707   -3.314052   -0.302196
C       -2.552214   -2.964003   -0.052357
H       -3.009425   -3.940545    0.023874
O       -1.021674   -1.343018   -0.267987
P       -0.755649    1.544616   -0.728847
C       -0.865775    3.268162   -0.038631
H        0.108027    3.737166   -0.207033
H       -1.609181    3.863120   -0.578607
H       -1.081566    3.287116    1.033732
Pd       0.903738    0.148749    0.053540
C        2.401174    1.448250    0.414069
C        3.314524    0.308387    0.806605
H        2.114816    2.136786    1.210555
H        2.669308    1.971850   -0.505954
H        2.757603   -0.680118    0.686061
H        3.525668    0.330654    1.882087
C        4.601038    0.172633   -0.027975
H        4.336887    0.151630   -1.093936
H        5.201712    1.078636    0.127212
C        5.430955   -1.066266    0.329640
H        4.821615   -1.968582    0.171370
H        5.674579   -1.043569    1.400773
C        6.722439   -1.170393   -0.488171
H        7.368393   -0.300574   -0.321365
H        7.290848   -2.064437   -0.212279
H        6.509930   -1.227623   -1.562317

40
Pd-E-c_186, G=-1127.690201 a.u.
C       -3.178108    1.913756    0.074843
C       -2.198418    0.913864    0.022606
C       -2.434966   -0.447286    0.198642
C       -3.770605   -0.802364    0.445586
C       -4.780249    0.172160    0.505443
C       -4.502836    1.527347    0.323244
H       -4.037130   -1.844968    0.593967
H       -5.801142   -0.141681    0.698539
H       -5.298044    2.264431    0.373324
C       -1.428495   -2.827478   -1.208383
H       -0.618330   -3.559216   -1.284179
H       -2.358767   -3.351915   -0.966140
H       -1.540006   -2.324102   -2.172195
C       -1.178247    2.852688   -0.336826
H       -0.293687    3.437010   -0.536843
C       -0.983172   -2.546214    1.663135
H       -1.928053   -3.078190    1.815796
H       -0.167631   -3.275088    1.628737
H       -0.813464   -1.866725    2.502302
O       -0.964040    1.476945   -0.229601
C       -2.480929    3.160263   -0.162765
H       -2.906809    4.153261   -0.197448
P       -1.021213   -1.592586    0.091604
Pd       0.734519   -0.169734   -0.324172
C        2.267243   -1.481279   -0.425893
C        3.193219   -0.321419   -0.696046
H        2.120640   -2.186312   -1.245264
H        2.406942   -1.985052    0.532802
H        2.587128    0.656197   -0.687187
H        3.564754   -0.345494   -1.726739
C        4.326440   -0.109817    0.324166
H        3.900460   -0.089665    1.336351
H        4.985460   -0.986767    0.279004
C        5.141318    1.164653    0.073082
H        4.473110    2.037448    0.120389
H        5.546135    1.141377   -0.947953
C        6.286571    1.341554    1.075424
H        6.991139    0.503382    1.024541
H        6.846794    2.259563    0.871623
H        5.910561    1.400947    2.103657

34
Pd-E-c_187, G=-1143.420143 a.u.
C       -4.765559   -1.043044    0.562261
C       -3.486910   -1.545568    0.453150
C       -2.242319   -0.890322    0.189823
C       -5.258180    0.285464    0.448271
C       -2.184365    0.512071   -0.009689
C       -4.549583    1.432580    0.192202
C       -3.149783    1.536914   -0.016427
H       -5.526795   -1.790920    0.770811
H       -3.393830   -2.620095    0.587370
H       -6.330535    0.398672    0.581678
H       -5.105609    2.364906    0.141176
C       -1.134358    2.432758   -0.419600
H       -0.238547    2.999555   -0.622417
C       -2.439312    2.758689   -0.283149
H       -2.869505    3.747428   -0.359586
O       -0.955945    1.080914   -0.258221
S       -0.849690   -1.899166    0.133011
Pd       0.892665   -0.407699   -0.316661
C        2.443968   -1.694184   -0.372053
C        3.317285   -0.508160   -0.644624
H        2.293390   -2.405207   -1.184906
H        2.557565   -2.174690    0.601196
H        2.640119    0.440065   -0.672356
H        3.706892   -0.519110   -1.668658
C        4.404237   -0.195301    0.397444
H        3.955215   -0.201677    1.399313
H        5.130008   -1.018761    0.373884
C        5.123659    1.136113    0.150943
H        4.389545    1.955452    0.178962
H        5.548782    1.137557   -0.862117
C        6.232255    1.406809    1.173264
H        6.999825    0.625026    1.141510
H        6.724203    2.364030    0.973467
H        5.833058    1.442369    2.193788

32
Pd-E-c_188, G=-1104.937388 a.u.
C       -1.936952   -2.276214    0.324410
C       -3.262492   -2.116763    0.534523
C       -3.550309   -0.701101    0.414101
C       -2.327171   -0.089746    0.129044
C       -4.689235    0.114646    0.512574
C       -2.094836    1.268257   -0.075090
C       -3.258208    2.051988    0.031389
C       -4.512615    1.484322    0.316739
H       -5.667119   -0.302536    0.731684
H       -1.276922   -3.128966    0.312450
H       -3.964162   -2.910881    0.751246
H       -5.373963    2.143819    0.385945
O       -1.325597   -1.054153    0.071675
H       -3.175921    3.125221   -0.112632
S       -0.482022    1.894031   -0.429989
Pd       0.668607   -0.246546   -0.364987
C        1.977717   -1.888761   -0.375689
C        2.926516   -0.811508   -0.638850
H        1.718209   -2.558032   -1.195083
H        2.003093   -2.357725    0.608186
H        2.277041    0.273095   -0.709471
H        3.314137   -0.799684   -1.662544
C        3.990772   -0.478008    0.412689
H        3.532961   -0.519956    1.408866
H        4.742263   -1.279245    0.375524
C        4.674803    0.878877    0.207208
H        3.918680    1.674575    0.254234
H        5.105721    0.919817   -0.803174
C        5.770106    1.151271    1.243080
H        6.559125    0.390544    1.198518
H        6.237710    2.127181    1.074455
H        5.361763    1.149079    2.260850

36
Pd-E-c_189, G=-1144.603583 a.u.
C       -1.849709   -2.402005    0.554968
C       -3.194262   -2.319120    0.610813
C       -3.550721   -0.944505    0.321669
C       -2.341028   -0.274930    0.108619
C       -4.741720   -0.211032    0.215583
C       -2.228821    1.072622   -0.208714
C       -3.428994    1.781586   -0.325934
C       -4.662263    1.143278   -0.106316
H       -5.704504   -0.686558    0.372599
H       -1.139517   -3.200662    0.697478
H       -3.866998   -3.136121    0.832115
H       -5.574405    1.723458   -0.201881
O       -1.284096   -1.155338    0.250381
H       -3.406053    2.832991   -0.595574
S       -0.617810    1.805953   -0.502312
C       -0.329030    2.721974    1.070897
H        0.663967    3.171121    0.991880
H       -1.077647    3.511152    1.161732
H       -0.373243    2.050350    1.929229
Pd       0.707580   -0.328566   -0.311165
C        1.980066   -1.960648   -0.285313
C        2.967399   -0.956384   -0.673635
H        1.624413   -2.661866   -1.040489
H        2.023784   -2.357399    0.729910
H        2.346284    0.125143   -0.750276
H        3.271700   -1.023958   -1.723040
C        4.117034   -0.616865    0.283693
H        3.733147   -0.571388    1.310573
H        4.813910   -1.464957    0.244704
C        4.860004    0.678066   -0.067155
H        4.156848    1.523122   -0.023014
H        5.214328    0.624089   -1.105485
C        6.044098    0.946591    0.867061
H        6.782476    0.138456    0.814046
H        6.550613    1.877872    0.595701
H        5.717617    1.034859    1.909907

38
Pd-E-c_190, G=-836.056991 a.u.
C       -2.697513    2.414365    0.272195
C       -1.769829    3.387169    0.112239
C       -0.673823    1.419500   -0.107683
H       -1.869854    4.461476    0.141149
N       -0.545846    2.758690   -0.117544
N       -2.012051    1.206736    0.134901
C        0.706850    3.478921   -0.343433
H        0.625166    4.096187   -1.242028
H        0.931212    4.113613    0.517832
H        1.503635    2.747732   -0.474796
H       -3.755041    2.485298    0.466329
C       -2.520652   -0.107041    0.212369
C       -3.863879   -0.383699    0.458278
N       -1.604038   -1.080219    0.029186
C       -4.265220   -1.716330    0.514836
H       -4.580442    0.415625    0.602286
C       -2.002356   -2.364712    0.085790
C       -3.322326   -2.726873    0.326038
H       -5.305988   -1.958493    0.704924
H       -1.229091   -3.107236   -0.068148
H       -3.597446   -3.774748    0.362887
Pd       0.377823   -0.384979   -0.328686
C        1.505755   -2.116164   -0.571125
C        2.588423   -1.139555   -0.737281
H        1.171925   -2.657309   -1.456378
H        1.506315   -2.708665    0.344762
H        2.086738   -0.004963   -0.642835
H        2.950640   -1.058314   -1.767157
C        3.715518   -1.095324    0.302637
H        3.282748   -1.181858    1.307401
H        4.326302   -1.994456    0.145662
C        4.604296    0.150922    0.215190
H        3.988102    1.047763    0.379763
H        5.011282    0.237061   -0.801796
C        5.753771    0.129243    1.227921
H        6.408448   -0.734624    1.065215
H        6.367686    1.031726    1.144661
H        5.377254    0.074254    2.256183

40
Pd-E-c_191, G=-912.269128 a.u.
C       -2.666620    1.946538    0.146398
C       -1.892649    3.068242   -0.004679
C       -0.475137    1.291890   -0.189292
H       -2.158327    4.113756    0.012718
N       -0.583498    2.639437   -0.204368
N       -1.761836    0.881285    0.026844
C        0.540222    3.553930   -0.408841
H        0.371073    4.155984   -1.305403
H        0.647308    4.210475    0.458527
H        1.445368    2.960542   -0.532546
C       -2.136263   -0.448351    0.117049
C       -3.491316   -0.752591    0.341362
N       -1.152206   -1.352612   -0.021039
C       -3.805786   -2.120538    0.422488
C       -1.483876   -2.652449    0.061038
C       -2.798562   -3.069752    0.281758
H       -4.833436   -2.427297    0.594322
H       -0.674201   -3.363020   -0.053702
H       -3.018027   -4.129895    0.340552
C       -4.440746    0.337485    0.468611
H       -5.483326    0.090833    0.641530
C       -4.047963    1.636480    0.375258
H       -4.760370    2.448374    0.470408
Pd       0.765119   -0.427793   -0.351269
C        2.062631   -2.038611   -0.530079
C        3.050930   -0.964735   -0.691458
H        1.803439   -2.625909   -1.410870
H        2.094950   -2.610298    0.398342
H        2.440848    0.113244   -0.635090
H        3.431529   -0.871839   -1.713757
C        4.140728   -0.793639    0.375099
H        3.690640   -0.899677    1.370361
H        4.837717   -1.633758    0.254544
C        4.909480    0.529521    0.280854
H        4.206785    1.366580    0.408818
H        5.333829    0.632747   -0.727412
C        6.028098    0.638359    1.322104
H        6.766185   -0.162051    1.195700
H        6.555431    1.593556    1.233572
H        5.630864    0.568681    2.341659

36
Pd-E-c_192, G=-797.529221 a.u.
C       -3.162437    1.930733    0.327047
C       -2.599866   -0.534169    0.275307
C       -3.760204   -1.245369    0.532138
C       -2.398507    3.042877    0.141372
C       -1.039169    1.243479   -0.089579
H       -2.659395    4.089688    0.167155
N       -1.105507    2.602544   -0.111711
N       -2.316032    0.847208    0.182345
C        0.025857    3.478004   -0.370249
H       -0.150208    4.079557   -1.268117
H        0.197570    4.145295    0.480715
H        0.908383    2.856045   -0.522748
C       -2.008336   -2.641294    0.203507
H       -1.345629   -3.487424    0.086737
C       -3.369128   -2.611956    0.483988
H       -4.011087   -3.470100    0.637285
H       -4.212885    1.821499    0.545079
H       -4.748522   -0.849266    0.726641
N       -1.537170   -1.362535    0.075497
Pd       0.246075   -0.428033   -0.312754
C        1.556021   -2.007909   -0.542458
C        2.541978   -0.916564   -0.747324
H        1.303745   -2.615892   -1.410753
H        1.658558   -2.589124    0.374805
H        1.970363    0.142195   -0.679680
H        2.910369   -0.857371   -1.777874
C        3.676410   -0.780313    0.277773
H        3.253009   -0.859297    1.287522
H        4.344374   -1.643473    0.150846
C        4.485604    0.515883    0.153095
H        3.813123    1.375855    0.286857
H        4.889153    0.596967   -0.866375
C        5.632382    0.604367    1.165516
H        6.341179   -0.222357    1.034620
H        6.189734    1.541368    1.055582
H        5.256043    0.558195    2.194686

38
Pd-E-c_193, G=-873.735435 a.u.
C       -2.993848    1.546712    0.187607
C       -2.110081   -0.695018    0.141217
C       -3.352043   -1.277528    0.381211
C       -4.461050   -0.383275    0.529552
C       -4.292555    0.984458    0.436698
C       -2.392504    2.784173    0.025557
C       -0.722161    1.228645   -0.187671
H       -5.457799   -0.774579    0.718483
H       -5.137695    1.654635    0.549969
H       -2.803810    3.780789    0.048205
N       -1.034798    2.554221   -0.197137
N       -1.930821    0.654161    0.047541
C       -0.064955    3.615527   -0.415450
H       -0.330226    4.199295   -1.302922
H       -0.025752    4.282346    0.452100
H        0.913668    3.158127   -0.563899
C       -1.681661   -2.799707    0.163228
H       -1.082029   -3.697679    0.100948
C       -3.046167   -2.684135    0.392610
H       -3.734278   -3.504926    0.548328
N       -1.092755   -1.550166    0.005043
Pd       0.670605   -0.459030   -0.348375
C        2.064466   -1.959117   -0.514867
C        3.002863   -0.824540   -0.701962
H        1.862064   -2.586596   -1.382473
H        2.156608   -2.522564    0.414544
H        2.371423    0.199200   -0.670744
H        3.401919   -0.761936   -1.720683
C        4.091637   -0.616640    0.360073
H        3.637042   -0.701530    1.355587
H        4.806937   -1.445915    0.270702
C        4.836436    0.717993    0.240145
H        4.115937    1.543156    0.335687
H        5.270668    0.803622   -0.766189
C        5.940988    0.881521    1.289469
H        6.695715    0.091003    1.197369
H        6.452478    1.844470    1.181808
H        5.531701    0.832519    2.305809

35
Pd-E-c_194, G=-780.329491 a.u.
C       -2.036573    1.393546    0.095871
C       -2.704846    2.629004    0.204446
C       -1.736009    3.618171   -0.003923
C       -0.520632    2.946177   -0.230109
N       -0.698640    1.611722   -0.170624
H       -3.757540    2.782202    0.408055
H       -1.884250    4.690645    0.005310
H        0.456222    3.370190   -0.430287
C       -2.486490    0.042800    0.206816
C       -3.824281   -0.334286    0.474518
N       -1.540317   -0.938852    0.038567
C       -4.166872   -1.668643    0.563734
H       -4.567709    0.444221    0.606608
C       -1.885768   -2.237467    0.127482
C       -3.180134   -2.654216    0.387288
H       -5.195307   -1.953401    0.769391
H       -1.081650   -2.949876   -0.017956
H       -3.409936   -3.712043    0.449636
Pd       0.370006   -0.203415   -0.345999
C        1.551910   -1.863617   -0.540376
C        2.625805   -0.852959   -0.742921
H        1.278830   -2.466742   -1.407825
H        1.611016   -2.447106    0.381102
H        2.131665    0.237650   -0.696477
H        3.010623   -0.835373   -1.768697
C        3.752444   -0.789167    0.297692
H        3.310603   -0.823307    1.301997
H        4.355685   -1.701267    0.189337
C        4.655279    0.443311    0.168367
H        4.045853    1.351105    0.282680
H        5.076719    0.481022   -0.846218
C        5.791945    0.459186    1.195696
H        6.439919   -0.418880    1.084695
H        6.417238    1.351453    1.081623
H        5.399766    0.455488    2.219898

35
Pd-E-c_195, G=-800.572056 a.u.
C       -1.999824   -2.713212    0.298879
C       -3.331034   -2.661695    0.554316
C       -3.706779   -1.280805    0.534813
C       -2.581248   -0.554388    0.267301
O       -1.516794   -1.434067    0.119379
H       -1.273690   -3.505216    0.210643
H       -3.979137   -3.506953    0.736935
H       -4.699268   -0.886761    0.701206
C       -2.279884    0.859501    0.112157
C       -3.280895    1.833460    0.237733
N       -0.993819    1.200570   -0.159771
C       -2.949014    3.173150    0.079916
H       -4.300871    1.536780    0.455214
C       -0.684819    2.501847   -0.310975
C       -1.624822    3.518874   -0.200563
H       -3.712962    3.938569    0.173889
H        0.354619    2.722424   -0.527892
H       -1.323469    4.552104   -0.331748
Pd       0.423185   -0.464672   -0.321696
C        1.837769   -1.948569   -0.502739
C        2.730792   -0.811368   -0.724011
H        1.572895   -2.571619   -1.357546
H        1.922314   -2.484433    0.443960
H        2.006901    0.204719   -0.671151
H        3.057885   -0.703958   -1.763128
C        3.827184   -0.500799    0.301984
H        3.426648   -0.638643    1.314008
H        4.606394   -1.262720    0.164375
C        4.441370    0.896889    0.157887
H        3.655985    1.653826    0.303434
H        4.812526    1.027484   -0.867851
C        5.580247    1.143970    1.152316
H        6.396589    0.427502    1.006036
H        5.994363    2.149451    1.029192
H        5.232606    1.049782    2.187705

37
Pd-E-c_196, G=-876.759059 a.u.
C       -4.581256   -0.533887    0.487761
C       -3.328783   -1.157272    0.361202
C       -2.099988   -0.519127    0.116972
C       -4.882659    0.825184    0.401367
C       -1.754884    0.811980   -0.062940
C       -4.041898    1.926328    0.169150
C       -2.661942    1.955921   -0.039382
H       -5.421182   -1.197973    0.676864
H       -5.932638    1.071258    0.533994
H       -4.538840    2.894162    0.148917
O       -1.095618   -1.458651    0.057266
N       -0.486706    1.209970   -0.291108
C       -0.533145    2.577192   -0.418382
H        0.375818    3.132853   -0.609589
C       -1.686548   -2.703019    0.264215
C       -3.014576   -2.570540    0.449661
H       -3.716289   -3.372738    0.631043
H       -1.010066   -3.542816    0.243531
C       -1.817507    3.073463   -0.274901
H       -2.121457    4.109560   -0.331284
Pd       0.945843   -0.409390   -0.352423
C        2.395218   -1.876716   -0.436293
C        3.273388   -0.731362   -0.654192
H        2.170299   -2.525810   -1.283235
H        2.447580   -2.383242    0.528791
H        2.523197    0.275041   -0.656738
H        3.635817   -0.641136   -1.683164
C        4.321211   -0.365077    0.403621
H        3.884475   -0.484103    1.402966
H        5.122904   -1.111327    0.318031
C        4.907697    1.042678    0.242792
H        4.100339    1.783935    0.336291
H        5.315219    1.153186   -0.771451
C        6.001575    1.344270    1.272088
H        6.839293    0.643775    1.177923
H        6.396901    2.355639    1.135910
H        5.616326    1.271022    2.295840

33
Pd-E-c_197, G=-762.046552 a.u.
C       -2.333666   -2.355568    0.329177
C       -3.647235   -2.157892    0.595304
C       -3.890193   -0.743974    0.568491
C       -2.702805   -0.122607    0.283711
O       -1.729457   -1.119612    0.133883
H       -1.685996   -3.211671    0.239803
H       -4.375300   -2.933358    0.791516
H       -4.833155   -0.245471    0.739078
C       -2.215326    1.212124    0.105567
C       -2.863931    2.450603    0.175103
N       -0.877810    1.401755   -0.192314
C       -1.882726    3.426168   -0.090612
H       -3.912318    2.615320    0.390592
C       -0.685145    2.741534   -0.309262
H       -2.024069    4.499265   -0.121098
H        0.293879    3.141405   -0.543022
Pd       0.263187   -0.349935   -0.330852
C        1.534563   -1.977249   -0.495738
C        2.506235   -0.904664   -0.729702
H        1.247944   -2.597800   -1.344777
H        1.602730   -2.516364    0.450155
H        1.884881    0.178883   -0.707479
H        2.861830   -0.845538   -1.763524
C        3.618986   -0.671552    0.298969
H        3.196410   -0.758365    1.307809
H        4.339580   -1.493770    0.186788
C        4.343167    0.671438    0.148206
H        3.617752    1.488087    0.269571
H        4.739530    0.758655   -0.873304
C        5.482832    0.846213    1.157044
H        6.242748    0.064218    1.038506
H        5.978007    1.814636    1.028754
H        5.110742    0.796022    2.187377

39
Pd-E-s_001, G=-853.232749 a.u.
C       -3.570921   -1.991760    0.458392
C       -3.761357   -0.645545    0.490097
C       -1.548646   -1.058922    0.058960
N       -2.226123   -2.221848    0.196345
H       -4.275846   -2.796505    0.599625
H       -4.647345   -0.056050    0.661090
C       -2.926201    2.351828    0.307260
C       -2.063532    3.388685    0.132887
H       -3.984433    2.333463    0.511594
H       -2.243236    4.452538    0.159531
N       -2.139286    1.220444    0.164419
N       -2.510541   -0.108835    0.243234
N       -0.804025    2.850008   -0.106126
C       -0.829579    1.497770   -0.090840
C       -1.641462   -3.559691    0.087661
H       -1.777967   -4.099306    1.028300
H       -2.124576   -4.108205   -0.724934
H       -0.580119   -3.452787   -0.122743
C        0.395440    3.653486   -0.345730
H        0.594504    4.292963    0.518082
H        1.235329    2.976513   -0.498311
H        0.258643    4.271379   -1.236941
Pd       0.302492   -0.302951   -0.306673
C        2.592673   -0.907347   -0.744096
C        1.535722   -1.941669   -0.549829
H        2.952985   -0.867536   -1.777757
H        2.099178    0.173055   -0.660842
H        1.623516   -2.541431    0.357478
H        1.271382   -2.531720   -1.427505
C        3.740481   -0.867978    0.277074
H        3.320753   -0.912991    1.290701
H        4.329552   -1.784658    0.142078
C        4.654068    0.355769    0.141549
H        4.058429    1.270616    0.281381
H        5.052326    0.400640   -0.881585
C        5.813560    0.344359    1.143070
H        6.448399   -0.538265    1.003437
H        6.445575    1.230372    1.024111
H        5.446688    0.331355    2.176316

41
Pd-E-s_002, G=-929.437072 a.u.
C       -3.081997   -2.311765    0.355462
C       -3.333785   -0.958125    0.351197
C       -1.069699   -1.300112   -0.009753
N       -1.718894   -2.488820    0.137333
H       -3.750045   -3.147670    0.493544
C       -2.908417    1.831748    0.184297
C       -2.264542    3.039097    0.035240
H       -2.650980    4.046220    0.062601
N       -1.870895    0.920177    0.046590
N       -2.078196   -0.416150    0.126712
N       -0.915514    2.769802   -0.176933
C       -0.643335    1.432840   -0.173663
C       -1.073967   -3.801573    0.073686
H       -1.223974   -4.334368    1.016134
H       -1.496725   -4.383399   -0.749389
H       -0.009548   -3.649813   -0.094893
C        0.094429    3.809067   -0.382869
H        0.136051    4.467667    0.488539
H        1.059700    3.322237   -0.517892
H       -0.147238    4.393964   -1.274155
C       -4.232663    1.306408    0.420029
H       -5.057820    2.000161    0.531004
C       -4.438679   -0.039562    0.500803
H       -5.429989   -0.440059    0.677268
Pd       0.704019   -0.310926   -0.337908
C        3.059005   -0.706489   -0.702974
C        2.083291   -1.821207   -0.519970
H        3.446744   -0.658564   -1.726414
H        2.475676    0.323756   -0.653989
H        2.185843   -2.397232    0.401073
H        1.885942   -2.443175   -1.393252
C        4.169169   -0.561637    0.350278
H        3.723104   -0.619250    1.351966
H        4.831184   -1.432080    0.252153
C        4.988701    0.727022    0.214690
H        4.319684    1.594645    0.316826
H        5.413418    0.782754   -0.797199
C        6.114407    0.825678    1.249402
H        6.820065   -0.006989    1.147692
H        6.678880    1.756062    1.129487
H        5.718167    0.804317    2.271619

23
Pd-E-s_003, G=-1321.288088 a.u.
C       -3.271956    1.282232    0.236935
H       -4.040746    2.044727    0.287945
C       -3.535512    0.013353    0.520180
H       -4.521929   -0.325172    0.814448
Cl      -2.373772   -1.303996    0.471412
Cl      -1.718030    1.918425   -0.244805
Pd      -0.235441   -0.229460   -0.229519
C        2.050613   -0.794572   -0.674241
C        1.065430   -1.812057   -0.277137
H        2.336782   -0.868954   -1.728898
H        1.448689    0.257344   -0.718099
H        1.130823   -2.224890    0.730985
H        0.697873   -2.507830   -1.032365
C        3.227105   -0.496055    0.268708
H        2.860855   -0.444058    1.301665
H        3.899499   -1.362574    0.213807
C        3.994965    0.781657   -0.091446
H        3.313755    1.643461   -0.030121
H        4.329038    0.723029   -1.136195
C        5.201906    1.015640    0.822600
H        5.918843    0.189707    0.752998
H        5.725872    1.935081    0.544673
H        4.896241    1.108813    1.871121

29
Pd-E-s_004, G=-1474.905346 a.u.
C       -3.666891    1.742618   -0.057127
C       -2.558863    0.895281   -0.051755
C       -2.719572   -0.457610    0.246469
C       -3.978740   -0.977191    0.540735
C       -5.084253   -0.127425    0.534608
C       -4.928382    1.227006    0.236794
H       -3.535409    2.793865   -0.290151
H       -4.087980   -2.031738    0.770575
H       -6.065080   -0.530952    0.763457
H       -5.787288    1.889974    0.231255
Cl      -1.361396   -1.609940    0.276537
Cl      -0.988540    1.618128   -0.434259
Pd       0.681738   -0.344345   -0.305747
C        3.032724   -0.682448   -0.601421
C        2.129212   -1.790496   -0.252307
H        3.393873   -0.737829   -1.633980
H        2.336798    0.304357   -0.699715
H        2.175337   -2.189524    0.762343
H        1.883500   -2.525822   -1.019309
C        4.111654   -0.263456    0.409732
H        3.675478   -0.238327    1.416219
H        4.867117   -1.060434    0.411385
C        4.774065    1.080022    0.081290
H        4.010045    1.871609    0.085871
H        5.179942    1.045693   -0.938860
C        5.890234    1.438800    1.067438
H        6.686944    0.686312    1.056368
H        6.339707    2.402846    0.810760
H        5.508889    1.510050    2.092670

23
Pd-E-s_005, G=-600.545563 a.u.
C       -3.361997    1.307258    0.082974
H       -4.067187    2.123024    0.002541
C       -3.617433    0.094224    0.543414
H       -4.562611   -0.278588    0.911484
F       -2.612074   -0.845561    0.585121
F       -2.104006    1.622828   -0.348706
Pd      -0.524766   -0.193571   -0.179952
C        1.735323   -0.864230   -0.559630
C        0.732098   -1.783204   -0.008668
H        2.000774   -1.088294   -1.598297
H        1.135649    0.185550   -0.747290
H        0.790218   -2.040603    1.051024
H        0.326606   -2.568540   -0.649121
C        2.926377   -0.440803    0.312414
H        2.579818   -0.248935    1.335439
H        3.596672   -1.309666    0.361580
C        3.687525    0.773868   -0.233119
H        3.007807    1.637991   -0.274998
H        4.000099    0.573133   -1.266758
C        4.912848    1.124908    0.616713
H        5.628143    0.295126    0.644206
H        5.430751    1.997006    0.206614
H        4.628796    1.359560    1.649024

29
Pd-E-s_006, G=-754.170215 a.u.
C       -3.577152    1.720107   -0.232970
C       -2.497005    0.860120   -0.149119
C       -2.656362   -0.450493    0.272971
C       -3.893285   -0.955260    0.627008
C       -4.993842   -0.095316    0.546595
C       -4.837079    1.226687    0.121598
H       -3.428954    2.741759   -0.566169
H       -3.986486   -1.985537    0.953338
H       -5.976237   -0.466249    0.818647
H       -5.698261    1.883751    0.063294
F       -1.232606    1.290606   -0.485931
F       -1.533007   -1.261950    0.334753
Pd       0.481518   -0.353817   -0.280092
C        2.816368   -0.755011   -0.544813
C        1.893143   -1.801835   -0.088981
H        3.166816   -0.906088   -1.571347
H        2.114942    0.229108   -0.735609
H        1.923057   -2.097387    0.961808
H        1.618541   -2.600388   -0.780402
C        3.899024   -0.239213    0.414032
H        3.473391   -0.128878    1.419124
H        4.659349   -1.029555    0.476054
C        4.548984    1.073737   -0.039781
H        3.779530    1.858108   -0.095568
H        4.943353    0.951628   -1.057640
C        5.673741    1.523632    0.897943
H        6.475321    0.777693    0.943313
H        6.113457    2.463784    0.551778
H        5.303671    1.682980    1.917323

31
Pd-E-s_007, G=-590.194881 a.u.
N       -1.598886    1.701548   -0.015051
C       -2.806377    1.427568    0.311010
H       -3.565616    2.199423    0.458815
C       -3.181489    0.013188    0.491759
H       -4.207460   -0.236623    0.769683
N       -2.294493   -0.897590    0.317973
C       -1.185880    3.084667   -0.205746
H       -0.362489    3.300996    0.482947
H       -0.803313    3.196780   -1.225658
H       -2.003837    3.794304   -0.037988
C       -2.637505   -2.306042    0.488225
H       -2.434845   -2.832455   -0.449189
H       -1.993586   -2.733267    1.262620
H       -3.688419   -2.438319    0.766673
Pd      -0.394951   -0.155327   -0.216354
C        1.840179   -0.796977   -0.748069
C        0.795475   -1.797436   -0.432851
H        2.124302   -0.797374   -1.805583
H        1.322749    0.292537   -0.689197
H        0.889329   -2.330361    0.514823
H        0.427212   -2.418118   -1.250281
C        3.044640   -0.676279    0.197669
H        2.690997   -0.685961    1.236678
H        3.647938   -1.583703    0.062571
C        3.910655    0.563384   -0.055815
H        3.299700    1.467797    0.084643
H        4.236951    0.570464   -1.104812
C        5.134885    0.625367    0.863317
H        5.784493   -0.245236    0.717466
H        5.729866    1.521543    0.661678
H        4.839946    0.650262    1.918963

37
Pd-E-s_008, G=-818.847397 a.u.
C       -0.413053    2.706330   -0.263113
C       -1.308743    3.764999   -0.131749
C       -2.645860    3.470433    0.123250
C       -3.038462    2.137990    0.236874
C       -2.086037    1.124027    0.093579
N       -0.787373    1.423496   -0.153913
H       -3.378100    4.264160    0.232851
H        0.638518    2.883055   -0.462305
H       -0.959531    4.787130   -0.228236
H       -4.076814    1.902230    0.434531
C       -2.417365   -0.320740    0.197856
C       -3.710078   -0.790957    0.449556
N       -1.391354   -1.197481    0.034698
C       -3.947141   -2.160941    0.532949
H       -4.531090   -0.097273    0.580444
C       -1.620125   -2.518927    0.114990
C       -2.884140   -3.044683    0.362812
H       -4.949496   -2.528763    0.728103
H       -0.760832   -3.163245   -0.024661
H       -3.020616   -4.118939    0.418919
Pd       0.484116   -0.338898   -0.335693
C        2.780215   -0.833689   -0.729532
C        1.776332   -1.904307   -0.531340
H        3.141098   -0.771286   -1.761460
H        2.194985    0.221889   -0.666527
H        1.844328   -2.474827    0.396877
H        1.511867   -2.509176   -1.399662
C        3.903926   -0.686433    0.306282
H        3.477789   -0.767566    1.314502
H        4.572748   -1.547817    0.177650
C        4.705580    0.613963    0.174743
H        4.029279    1.471644    0.309301
H        5.105886    0.692987   -0.845389
C        5.853430    0.705366    1.185364
H        6.566364   -0.116156    1.050471
H        6.403184    1.644841    1.070177
H        5.481316    0.659695    2.215666

39
Pd-E-s_009, G=-895.068292 a.u.
C       -1.319236    3.612279   -0.218889
C       -2.615463    3.194050    0.006095
C       -2.893360    1.812401    0.121998
C       -1.803808    0.915771   -0.001294
C       -0.299407    2.649128   -0.327889
C       -4.211091    1.293304    0.354744
C       -2.034420   -0.501573    0.108083
C       -3.346585   -0.984126    0.337700
C       -4.428370   -0.048167    0.458190
C       -3.522953   -2.382885    0.436963
H       -4.516021   -2.786583    0.612676
C       -2.432269   -3.219848    0.309380
C       -1.163325   -2.660981    0.082429
H       -5.035581    1.993989    0.446977
H       -1.073384    4.664347   -0.312950
H       -3.424963    3.913059    0.094923
H        0.728669    2.948029   -0.505061
H       -5.428210   -0.433498    0.634123
H       -2.533964   -4.297145    0.380336
H       -0.287704   -3.290743   -0.022509
N       -0.968722   -1.346425   -0.015127
N       -0.529501    1.343168   -0.222890
Pd       0.854459   -0.357278   -0.353463
C        3.185551   -0.715953   -0.690122
C        2.242312   -1.842138   -0.500115
H        3.565699   -0.645357   -1.714595
H        2.537978    0.302943   -0.653840
H        2.321528   -2.396526    0.436869
H        2.033187   -2.471667   -1.365929
C        4.275276   -0.490790    0.367918
H        3.831649   -0.582692    1.367630
H        4.995348   -1.313673    0.266784
C        5.003426    0.851940    0.234602
H        4.275911    1.670681    0.341092
H        5.421805    0.939883   -0.777517
C        6.120668    1.023715    1.268785
H        6.882550    0.242936    1.162384
H        6.618027    1.991691    1.151341
H        5.728271    0.971160    2.291212

37
Pd-E-s_010, G=-743.774725 a.u.
C       -3.763670   -0.956388    0.456619
C       -2.406486   -0.506540    0.198768
C       -4.782780   -0.065103    0.507809
C       -2.181159    0.974245   -0.012772
C       -3.335938    1.856669    0.063173
C       -4.568263    1.355246    0.311586
H       -5.792975   -0.414542    0.698412
H       -5.423940    2.021219    0.364992
N       -0.954962    1.334134   -0.246888
N       -1.353871   -1.273723    0.130690
H       -3.964410   -2.009438    0.601308
H       -3.205285    2.920694   -0.084030
C       -1.392644   -2.720146    0.316632
H       -1.109344   -3.199570   -0.626434
H       -0.644188   -2.990343    1.066524
H       -2.363658   -3.102406    0.633854
C       -0.541878    2.710389   -0.472345
H        0.246663    2.952046    0.248640
H       -0.100912    2.775625   -1.473645
H       -1.339165    3.450961   -0.386616
Pd       0.446441   -0.322184   -0.297750
C        2.779822   -0.668953   -0.664855
C        1.859171   -1.795814   -0.382994
H        3.135832   -0.658368   -1.700400
H        2.123019    0.342013   -0.676677
H        1.968317   -2.289379    0.584191
H        1.642827   -2.484033   -1.200594
C        3.890704   -0.366342    0.351851
H        3.470656   -0.398361    1.365458
H        4.615913   -1.188241    0.286855
C        4.602576    0.971166    0.116720
H        3.869943    1.789388    0.186079
H        4.998565    0.997182   -0.907757
C        5.739851    1.217763    1.113290
H        6.506422    0.437773    1.040566
H        6.225526    2.179988    0.922916
H        5.369895    1.228215    2.145337

35
Pd-E-s_011, G=-817.558014 a.u.
C       -3.373991   -1.122355    0.386769
C       -2.089054   -0.513783    0.129826
C       -4.456455   -0.299266    0.488115
C       -1.955899    0.893373   -0.012557
C       -3.115776    1.755195    0.097667
C       -4.324360    1.175881    0.340078
C       -2.546066    3.096517   -0.110417
H       -3.080790    4.036136   -0.106883
C       -1.213572    2.916481   -0.308368
H       -5.452265   -0.689571    0.679632
H       -5.232653    1.764581    0.433529
H       -0.449031    3.657123   -0.496103
N       -0.842840    1.528510   -0.246364
C       -1.719013   -2.666881    0.252491
H       -1.100576   -3.552333    0.228150
N       -1.115966   -1.379978    0.047111
C       -3.057964   -2.556740    0.457878
H       -3.751655   -3.366219    0.637695
Pd       0.694968   -0.314799   -0.341583
C        3.043793   -0.638434   -0.690229
C        2.104498   -1.763386   -0.455290
H        3.416318   -0.610955   -1.719807
H        2.399121    0.367709   -0.683087
H        2.178626   -2.283920    0.501119
H        1.876883   -2.420167   -1.295649
C        4.144035   -0.386738    0.352957
H        3.705656   -0.432028    1.358174
H        4.853715   -1.221452    0.280895
C        4.884816    0.941658    0.158438
H        4.166701    1.771624    0.234196
H        5.297874    0.981779   -0.858779
C        6.010259    1.143367    1.178200
H        6.762774    0.350188    1.100727
H        6.517284    2.099726    1.016304
H        5.623639    1.139480    2.204123

37
Pd-E-s_012, G=-856.527242 a.u.
C       -4.453612   -0.797270    0.511306
C       -3.162582   -1.314080    0.354918
C       -1.970528   -0.546685    0.100794
C       -4.884322    0.534564    0.460989
C       -1.804030    0.834608   -0.047695
C       -4.161977    1.716743    0.243195
C       -2.793458    1.886203    0.013843
H       -5.235145   -1.532988    0.698446
H       -5.952067    0.674761    0.615682
H       -4.754257    2.631242    0.254721
C       -0.729776    2.700160   -0.382918
H        0.128853    3.332776   -0.574808
C       -2.046117    3.085803   -0.210365
H       -2.438029    4.094012   -0.239010
N       -0.572194    1.337182   -0.285957
C       -2.712547   -2.674304    0.403944
H       -3.325159   -3.549234    0.576746
C       -1.349414   -2.650657    0.188294
H       -0.657751   -3.482324    0.152797
N       -0.895025   -1.364973    0.004305
Pd       0.852676   -0.326365   -0.361277
C        3.204079   -0.622209   -0.674430
C        2.277668   -1.771274   -0.451682
H        3.618267   -0.602004   -1.688854
H        2.562417    0.377527   -0.691840
H        2.388517   -2.301214    0.496292
H        2.119718   -2.443732   -1.295703
C        4.278261   -0.362818    0.391427
H        3.811624   -0.407254    1.384115
H        4.999465   -1.190640    0.346997
C        5.015277    0.970936    0.222459
H        4.288226    1.794222    0.272388
H        5.461810    1.015472   -0.781082
C        6.104931    1.188038    1.277560
H        6.866086    0.399669    1.230144
H        6.611007    2.148991    1.133670
H        5.682738    1.181517    2.289769

39
Pd-E-s_013, G=-782.659838 a.u.
C       -4.678663   -0.654782    0.725313
C       -3.394102   -1.170609    0.566564
C       -2.169409   -0.578530    0.159082
C       -5.166411    0.630664    0.513621
C       -1.978679    0.881303   -0.087064
C       -4.404175    1.727502    0.105682
C       -3.043093    1.829548   -0.143943
H       -5.413091   -1.387044    1.059328
H       -6.227853    0.795591    0.679075
H       -4.955439    2.657618   -0.029395
N       -0.715733    1.242736   -0.288505
N       -1.071505   -1.326949   -0.005895
C       -1.129283   -2.770409    0.162689
H       -1.336271   -3.056884    1.205793
H       -1.907604   -3.219806   -0.471541
H       -0.170269   -3.200814   -0.120488
H       -3.322733   -2.225522    0.802668
H       -2.729718    2.824282   -0.439506
C       -0.377337    2.635304   -0.524808
H       -0.805729    3.017535   -1.464966
H       -0.721985    3.291323    0.289029
H        0.708715    2.728600   -0.593105
Pd       0.673583   -0.342479   -0.348080
C        3.040568   -0.590640   -0.648530
C        2.143830   -1.764107   -0.418025
H        3.459475   -0.566759   -1.661328
H        2.376888    0.391285   -0.673262
H        2.282622   -2.285471    0.531835
H        2.026128   -2.452113   -1.257247
C        4.107043   -0.296995    0.415791
H        3.640513   -0.348259    1.408346
H        4.849205   -1.106504    0.376917
C        4.810945    1.053982    0.242077
H        4.063426    1.859297    0.287685
H        5.257165    1.105745   -0.761335
C        5.893870    1.304170    1.296878
H        6.674751    0.535066    1.253563
H        6.375853    2.277066    1.149575
H        5.471167    1.290885    2.308873

39
Pd-E-s_014, G=-669.930892 a.u.
C       -2.605799    1.382257    0.349298
H       -3.314444    2.197367    0.502908
C       -2.990915    0.120039    0.505220
H       -4.014806   -0.124115    0.787567
N       -1.258824    1.754815   -0.024245
N       -2.102668   -1.017012    0.317886
C       -1.292204    2.510995   -1.308438
H       -1.896107    3.424204   -1.212337
H       -0.271704    2.788361   -1.582651
H       -1.717025    1.880748   -2.091934
C       -2.656006   -1.894242   -0.759469
H       -1.998455   -2.755417   -0.889005
H       -3.659991   -2.245378   -0.485606
H       -2.711176   -1.332862   -1.693060
C       -0.666818    2.608513    1.044552
H        0.349441    2.885088    0.754266
H       -1.257241    3.524005    1.190099
H       -0.634649    2.049786    1.981784
C       -2.027232   -1.790929    1.595300
H       -3.026453   -2.140962    1.887412
H       -1.374096   -2.652997    1.450255
H       -1.622502   -1.154046    2.382921
Pd      -0.178449   -0.209933   -0.231719
C        2.046643   -0.859563   -0.795727
C        0.999550   -1.861504   -0.484009
H        2.321671   -0.846377   -1.855706
H        1.538340    0.231479   -0.713151
H        1.113354   -2.414258    0.450318
H        0.633656   -2.474032   -1.308912
C        3.263636   -0.763264    0.136029
H        2.923057   -0.789950    1.179286
H        3.860378   -1.671350   -0.022153
C        4.134660    0.475557   -0.104006
H        3.530606    1.380977    0.059628
H        4.449191    0.500327   -1.156378
C        5.369645    0.514738    0.801880
H        6.012640   -0.356582    0.632820
H        5.967564    1.411228    0.610241
H        5.086887    0.521453    1.861207

45
Pd-E-s_015, G=-823.536814 a.u.
C       -3.665592   -0.837438    0.508029
C       -2.362982   -0.405802    0.224430
C       -2.117546    0.958440    0.016958
C       -3.182822    1.865422    0.097876
C       -4.474141    1.430490    0.380157
C       -4.716493    0.071685    0.586178
H       -3.866982   -1.891177    0.670190
H       -3.002141    2.923606   -0.061522
H       -5.285563    2.149006    0.438486
H       -5.718685   -0.281706    0.806969
C       -0.285811    2.381929    0.764929
H        0.746879    2.662036    0.543147
H       -0.896952    3.292590    0.797034
H       -0.324480    1.893834    1.740711
C       -1.113652   -2.105738    1.456285
H       -0.274390   -2.798934    1.384724
H       -0.918194   -1.376068    2.243386
H       -2.020479   -2.669099    1.704790
N       -0.762865    1.434546   -0.282593
N       -1.267366   -1.394673    0.148270
C       -1.537688   -2.390822   -0.935690
H       -0.697086   -3.083402   -0.996661
H       -2.451905   -2.958275   -0.726757
H       -1.649709   -1.868363   -1.886823
C       -0.711197    2.087780   -1.621926
H       -1.336720    2.988483   -1.657824
H        0.322092    2.370810   -1.837074
H       -1.056979    1.384815   -2.382287
Pd       0.560481   -0.357881   -0.299553
C        2.894855   -0.699987   -0.664881
C        1.979203   -1.831041   -0.377846
H        3.250107   -0.691055   -1.700860
H        2.233063    0.306569   -0.676581
H        2.101726   -2.323290    0.588770
H        1.777539   -2.525907   -1.194055
C        4.008050   -0.390546    0.346652
H        3.592903   -0.425355    1.362339
H        4.738623   -1.207516    0.278954
C        4.710729    0.951509    0.109438
H        3.972969    1.765168    0.182284
H        5.101884    0.980803   -0.916845
C        5.850866    1.205829    1.100729
H        6.622397    0.431172    1.023906
H        6.329085    2.171484    0.908806
H        5.485824    1.212933    2.134604

23
Pd-E-s_016, G=-551.337723 a.u.
C       -3.483985   -0.014800    0.573927
H       -4.485067   -0.290247    0.932056
C       -3.201682    1.397338    0.051946
H       -4.005347    2.146675    0.033727
O       -2.568567   -0.826136    0.581409
O       -2.073638    1.649466   -0.333833
Pd      -0.608637   -0.164533   -0.168040
C        1.633898   -0.855883   -0.567629
C        0.624962   -1.771807   -0.012973
H        1.896014   -1.084160   -1.606124
H        1.059403    0.202695   -0.752695
H        0.698545   -2.043072    1.041754
H        0.218548   -2.555891   -0.653323
C        2.837296   -0.458905    0.300686
H        2.496646   -0.256213    1.323787
H        3.488830   -1.341409    0.352925
C        3.624332    0.737620   -0.247740
H        2.963288    1.615818   -0.293947
H        3.933566    0.526809   -1.280451
C        4.856328    1.066697    0.601304
H        5.553829    0.221981    0.633318
H        5.393324    1.926016    0.188513
H        4.576480    1.311332    1.632546

29
Pd-E-s_017, G=-704.940010 a.u.
C       -3.507402    1.782091   -0.226848
C       -2.332065    0.932422   -0.178595
C       -2.501443   -0.535418    0.278906
C       -3.818867   -1.007223    0.640046
C       -4.858095   -0.138107    0.562685
C       -4.703467    1.254910    0.130036
H       -3.384987    2.811019   -0.548159
H       -3.932026   -2.037634    0.959808
H       -5.857425   -0.470211    0.828968
H       -5.597029    1.871533    0.101640
O       -1.192851    1.301409   -0.480196
O       -1.482923   -1.244881    0.313659
Pd       0.382661   -0.336551   -0.277675
C        2.705518   -0.746992   -0.557259
C        1.777194   -1.797629   -0.103166
H        3.060984   -0.901803   -1.581381
H        2.030119    0.246773   -0.745375
H        1.828255   -2.110563    0.941185
H        1.514262   -2.597408   -0.796627
C        3.799380   -0.258927    0.403854
H        3.372682   -0.137217    1.407425
H        4.541471   -1.065567    0.471847
C        4.481580    1.038751   -0.045718
H        3.730472    1.840035   -0.108549
H        4.880273    0.907031   -1.060826
C        5.609810    1.466119    0.898424
H        6.394130    0.702365    0.951289
H        6.073425    2.395860    0.554699
H        5.236303    1.634919    1.915191

31
Pd-E-s_018, G=-743.872406 a.u.
C       -4.715979   -0.688126    0.658092
C       -3.418977   -1.192982    0.586193
C       -2.202472   -0.582871    0.215601
C       -5.192859    0.590300    0.379446
C       -2.028406    0.828782   -0.207600
C       -4.436129    1.685373   -0.050593
C       -3.075124    1.784115   -0.301960
H       -5.464541   -1.409323    0.982354
H       -6.259566    0.754474    0.508775
H       -4.996104    2.604718   -0.215223
H       -3.290657   -2.238483    0.857130
H       -2.710667    2.753945   -0.632866
O       -1.138925   -1.320031    0.246493
O       -0.840921    1.200545   -0.507404
Pd       0.600349   -0.376562   -0.303397
C        2.932483   -0.691627   -0.569201
C        2.033350   -1.795529   -0.139096
H        3.339952   -0.837120   -1.575845
H        2.257213    0.277086   -0.765349
H        2.137162   -2.141464    0.890840
H        1.862831   -2.607253   -0.847013
C        3.996449   -0.206569    0.424619
H        3.535865   -0.100222    1.415220
H        4.752626   -0.998885    0.513517
C        4.672688    1.108730    0.020507
H        3.909755    1.895913   -0.062472
H        5.112364    0.999407   -0.981049
C        5.756239    1.549610    1.009941
H        6.551844    0.798618    1.088604
H        6.217797    2.492822    0.697859
H        5.339259    1.698256    2.013366

31
Pd-E-s_019, G=-631.085923 a.u.
C       -3.152906    0.100680    0.713290
H       -4.111558   -0.195101    1.123584
C       -2.805949    1.370323    0.513536
H       -3.468293    2.197754    0.744229
O       -2.247178   -0.929116    0.486561
C       -1.420824    2.968091   -0.602955
H       -1.832647    3.756872    0.033469
H       -0.355507    3.136245   -0.755265
H       -1.945198    2.936268   -1.562302
C       -2.842105   -2.195610    0.106362
H       -3.601222   -2.466431    0.845634
H       -3.285211   -2.119042   -0.890360
H       -2.038821   -2.930472    0.117587
O       -1.539600    1.694998    0.074205
Pd      -0.295181   -0.194920   -0.182347
C        1.924918   -0.832568   -0.728001
C        0.894231   -1.828107   -0.388651
H        2.197958   -0.839207   -1.788393
H        1.367382    0.253269   -0.692198
H        0.976013   -2.333337    0.575521
H        0.498277   -2.451532   -1.191609
C        3.124013   -0.653852    0.213049
H        2.774772   -0.670705    1.253030
H        3.762380   -1.537491    0.079343
C        3.937647    0.618134   -0.054778
H        3.291386    1.497433    0.086789
H        4.255775    0.632078   -1.106192
C        5.164658    0.733011    0.855349
H        5.847791   -0.111272    0.708393
H        5.720960    1.651475    0.644627
H        4.876220    0.751816    1.912749

33
Pd-E-s_020, G=-782.298018 a.u.
C       -2.730769   -0.287391    0.273622
C       -3.851814   -1.018374    0.537800
C       -3.466628   -2.398976    0.550240
C       -2.138212   -2.450501    0.295212
O       -1.654943   -1.159980    0.119903
H       -4.843435   -0.622800    0.705075
H       -4.112783   -3.246649    0.729379
H       -1.409006   -3.238519    0.202797
C       -2.447400    1.114523    0.128692
C       -3.195469    2.254377    0.202251
O       -1.131134    1.454100   -0.152868
C       -2.309889    3.353070   -0.043883
H       -4.255020    2.310404    0.407341
C       -1.075758    2.833466   -0.253675
H       -2.571491    4.401516   -0.060686
H       -0.104389    3.246362   -0.473308
Pd       0.336841   -0.311517   -0.324405
C        2.629109   -0.790495   -0.724116
C        1.645781   -1.857516   -0.484201
H        2.963588   -0.739109   -1.765460
H        1.998644    0.256482   -0.683863
H        1.688537   -2.383074    0.471642
H        1.334860   -2.474845   -1.328284
C        3.753734   -0.568886    0.297151
H        3.343699   -0.646409    1.311834
H        4.455815   -1.404514    0.174423
C        4.495642    0.761670    0.121420
H        3.785192    1.591971    0.250523
H        4.874760    0.833903   -0.907036
C        5.655136    0.921504    1.109879
H        6.400398    0.128776    0.978722
H        6.160856    1.880761    0.963657
H        5.302940    0.883765    2.147240

35
Pd-E-s_021, G=-858.510175 a.u.
C       -1.843590   -2.665209    0.284431
C       -3.166375   -2.463407    0.473576
C       -3.417789   -1.035903    0.384543
C       -2.163912   -0.483083    0.138883
C       -4.536026   -0.171743    0.480403
C       -1.995811    0.870942   -0.011161
C       -3.082873    1.739316    0.078478
C       -4.369515    1.202143    0.328792
C       -2.500786    3.051383   -0.135027
H       -3.016631    4.001693   -0.142875
C       -1.172392    2.882440   -0.327854
H       -5.523633   -0.578231    0.671394
H       -1.210047   -3.537087    0.263612
H       -3.892733   -3.243333    0.657427
H       -5.229020    1.860175    0.402376
H       -0.352690    3.556285   -0.519928
O       -1.179330   -1.440320    0.070941
O       -0.819096    1.526079   -0.256833
Pd       0.769352   -0.348844   -0.345817
C        3.111416   -0.679444   -0.683294
C        2.182970   -1.799274   -0.452507
H        3.469361   -0.627397   -1.716979
H        2.424971    0.322386   -0.670305
H        2.225367   -2.307840    0.512683
H        1.925610   -2.444227   -1.294203
C        4.199108   -0.389830    0.361745
H        3.767812   -0.471131    1.367330
H        4.943529   -1.192093    0.270137
C        4.879595    0.972668    0.181592
H        4.126634    1.768985    0.278950
H        5.280739    1.047003   -0.838299
C        6.004648    1.203895    1.195379
H        6.790295    0.446287    1.096119
H        6.467110    2.184117    1.045116
H        5.628504    1.165792    2.224279

37
Pd-E-s_022, G=-784.699754 a.u.
C       -3.328327    1.815579    0.058986
C       -2.260332    0.925994   -0.013833
C       -2.478304   -0.446678    0.205069
C       -3.756670   -0.913243    0.493501
C       -4.825233   -0.013415    0.564908
C       -4.612032    1.342637    0.348897
H       -3.175038    2.874664   -0.107208
H       -3.937249   -1.967102    0.664054
H       -5.818528   -0.386896    0.790280
H       -5.436787    2.045408    0.402943
O       -0.956427    1.314797   -0.296048
O       -1.363881   -1.287293    0.117391
C       -1.562545   -2.702346    0.325013
H       -0.584972   -3.164799    0.207219
H       -1.941825   -2.881279    1.334696
H       -2.254870   -3.094984   -0.424527
C       -0.698583    2.710352   -0.547256
H        0.368096    2.783703   -0.753539
H       -1.270313    3.049324   -1.415746
H       -0.949590    3.305791    0.335112
Pd       0.552398   -0.351598   -0.323560
C        2.877758   -0.695680   -0.644380
C        1.960797   -1.813975   -0.369133
H        3.238690   -0.677627   -1.677871
H        2.181122    0.307695   -0.675840
H        2.024485   -2.288177    0.612168
H        1.725485   -2.497857   -1.186045
C        3.958346   -0.348415    0.388613
H        3.526793   -0.399553    1.396083
H        4.716014   -1.141217    0.328433
C        4.618869    1.016720    0.161043
H        3.853530    1.804664    0.227761
H        5.021638    1.060617   -0.860062
C        5.737324    1.303354    1.167975
H        6.534992    0.555078    1.098091
H        6.185048    2.284735    0.983798
H        5.359010    1.295984    2.196816

33
Pd-E-s_023, G=-1239.545441 a.u.
C       -4.145336    1.212795    0.439876
C       -2.710240    1.087029    0.181175
C       -2.896404   -0.410125    0.307513
C       -4.313090   -0.150573    0.554841
H       -5.163758   -0.791795    0.751746
H       -4.816416    2.060552    0.511773
P       -1.618708   -1.474614    0.134234
P       -1.215228    1.770702   -0.139977
C       -2.081845   -3.246762    0.323967
H       -1.848482   -3.791006   -0.596121
H       -1.515682   -3.691400    1.147922
H       -3.151528   -3.332586    0.532988
C       -1.319119    3.612973   -0.236972
H       -0.659978    4.057408    0.515343
H       -0.987262    3.946923   -1.225080
H       -2.342942    3.955334   -0.066129
Pd       0.285522   -0.222048   -0.304957
C        2.651851   -0.652246   -0.721846
C        1.670996   -1.746570   -0.480269
H        3.004697   -0.645713   -1.759214
H        2.087808    0.380413   -0.685662
H        1.755701   -2.284645    0.464298
H        1.409596   -2.383692   -1.324437
C        3.794313   -0.499741    0.298314
H        3.374380   -0.510110    1.312693
H        4.432263   -1.388983    0.212714
C        4.636235    0.764503    0.089234
H        3.989774    1.650130    0.178924
H        5.030946    0.772538   -0.936005
C        5.794757    0.872810    1.086058
H        6.478511    0.021119    0.993698
H        6.374767    1.784901    0.913732
H        5.429902    0.898933    2.119632

39
Pd-E-s_024, G=-1243.226439 a.u.
C       -2.876307    1.241904    0.420802
H       -3.667451    1.972332    0.596804
C       -3.138679   -0.068540    0.519128
H       -4.139900   -0.419015    0.774641
P       -1.197951    1.853389   -0.008860
P       -1.842750   -1.332352    0.232752
C       -2.542640   -2.436124   -1.063410
H       -1.864493   -3.279612   -1.224396
H       -3.522199   -2.820677   -0.759335
H       -2.646132   -1.887184   -2.003070
C       -1.845587   -2.359501    1.760284
H       -2.849439   -2.746091    1.966916
H       -1.160312   -3.202595    1.630448
H       -1.506865   -1.761974    2.610693
C       -1.495674    2.958859   -1.457793
H       -2.248797    3.720898   -1.231206
H       -0.558569    3.457656   -1.725212
H       -1.828339    2.367537   -2.315392
C       -0.803293    3.034474    1.354828
H        0.144072    3.535189    1.130694
H       -1.585400    3.792939    1.465660
H       -0.691924    2.491547    2.297479
Pd       0.076054   -0.187037   -0.273110
C        2.380555   -0.778341   -0.824687
C        1.339186   -1.815476   -0.551777
H        2.685212   -0.774365   -1.877272
H        1.902005    0.295341   -0.741640
H        1.464152   -2.391242    0.366043
H        1.021389   -2.425834   -1.396672
C        3.582684   -0.730950    0.134107
H        3.216566   -0.734561    1.169594
H        4.148324   -1.662192   -0.000359
C        4.505817    0.472183   -0.091754
H        3.932343    1.401204    0.045254
H        4.850787    0.474058   -1.134877
C        5.715727    0.474561    0.848348
H        6.329035   -0.422900    0.707307
H        6.353540    1.345114    0.664988
H        5.403682    0.504270    1.899129

45
Pd-E-s_025, G=-1396.836967 a.u.
C        3.784896   -1.013705   -0.465737
C        2.514076   -0.469138   -0.223115
C        2.365722    0.928925   -0.101437
C        3.497425    1.748839   -0.226515
C        4.755217    1.198218   -0.467631
C        4.899560   -0.185897   -0.587451
H        3.913605   -2.088583   -0.561369
H        3.402820    2.827556   -0.135851
H        5.620813    1.846974   -0.561761
H        5.877249   -0.619241   -0.775086
C        0.449802    2.888926   -1.125047
H       -0.493839    3.416920   -0.954184
H        1.262676    3.621606   -1.154788
H        0.391736    2.381373   -2.091972
C        1.008568   -2.577770   -1.605671
H        0.197736   -3.309171   -1.537413
H        0.822280   -1.928362   -2.465118
H        1.954410   -3.108440   -1.755961
C        1.470466   -2.777539    1.262179
H        0.662785   -3.509942    1.353166
H        2.403705   -3.303481    1.035778
H        1.577023   -2.254209    2.216066
C        0.909971    2.685142    1.730631
H        1.705750    3.426371    1.604946
H       -0.028767    3.208014    1.939975
H        1.148414    2.047533    2.586537
P        0.695727    1.646712    0.218900
P        1.047827   -1.572318   -0.063839
Pd      -0.776380   -0.253079    0.324932
C       -3.165058   -0.621083    0.689747
C       -2.213736   -1.751857    0.458734
H       -3.543574   -0.610672    1.718058
H       -2.579196    0.400748    0.670905
H       -2.328974   -2.288692   -0.483764
H       -2.027873   -2.414269    1.303807
C       -4.285684   -0.431516   -0.346913
H       -3.849137   -0.447309   -1.354650
H       -4.948188   -1.304403   -0.280114
C       -5.099876    0.852288   -0.148182
H       -4.429426    1.722078   -0.216656
H       -5.516411    0.863915    0.868456
C       -6.233705    0.999103   -1.168282
H       -6.940819    0.164493   -1.097768
H       -6.794310    1.924577   -1.002072
H       -5.846187    1.022710   -2.193818

23
Pd-E-s_026, G=-1197.294917 a.u.
C       -3.187239    1.272759    0.233114
C       -3.423370   -0.131315    0.518035
S       -1.739882    1.915988   -0.207647
S       -2.287644   -1.324045    0.447946
H       -4.044966    1.939584    0.323372
H       -4.435027   -0.422142    0.802582
Pd      -0.340520   -0.170677   -0.209825
C        1.971184   -0.739030   -0.689791
C        0.972063   -1.758649   -0.289098
H        2.262139   -0.836724   -1.741619
H        1.423864    0.317032   -0.733389
H        1.063994   -2.191627    0.708394
H        0.620481   -2.461393   -1.045135
C        3.164578   -0.498539    0.252110
H        2.798998   -0.406162    1.282996
H        3.786527   -1.402478    0.218187
C        4.005444    0.726919   -0.125235
H        3.373828    1.626936   -0.087495
H        4.343582    0.629007   -1.165761
C        5.217266    0.911955    0.793808
H        5.886498    0.045299    0.747619
H        5.795096    1.794234    0.502040
H        4.909757    1.043905    1.837730

29
Pd-E-s_027, G=-1350.896191 a.u.
C       -2.597425   -0.532683    0.236551
C       -2.459465    0.924938   -0.049527
C       -3.647766    1.733964   -0.029109
C       -4.862491    1.179270    0.247254
C       -4.989679   -0.229013    0.525150
C       -3.900967   -1.053918    0.520518
H       -3.547398    2.793458   -0.238674
H       -5.752840    1.800195    0.260482
H       -5.973217   -0.635099    0.740964
H       -4.000643   -2.113852    0.729295
S       -1.291338   -1.594090    0.243105
S       -0.986621    1.646432   -0.385199
Pd       0.563993   -0.274027   -0.291205
C        2.942896   -0.637090   -0.630145
C        2.010523   -1.741474   -0.288285
H        3.308212   -0.709248   -1.660593
H        2.316227    0.368816   -0.709948
H        2.085440   -2.170804    0.712137
H        1.774139   -2.471716   -1.062644
C        4.052935   -0.304596    0.382211
H        3.617747   -0.243821    1.388204
H        4.746825   -1.155260    0.390712
C        4.815044    0.985308    0.056130
H        4.112204    1.831603    0.051655
H        5.224769    0.917909   -0.960920
C        5.947999    1.265233    1.048823
H        6.686145    0.455024    1.047384
H        6.470734    2.191902    0.792388
H        5.565683    1.369035    2.071063

31
Pd-E-s_028, G=-1389.833372 a.u.
C       -4.908698   -0.793348    0.612229
C       -3.588923   -1.232948    0.497809
C       -2.384251   -0.568700    0.191022
C       -5.423948    0.487734    0.446436
C       -2.251093    0.856989   -0.098987
C       -4.695202    1.633210    0.119998
C       -3.331299    1.775008   -0.111203
H       -5.627173   -1.569642    0.867174
H       -6.495575    0.609643    0.583905
H       -5.269901    2.552974    0.031620
H       -3.457821   -2.297693    0.680140
H       -3.021145    2.789367   -0.350145
S       -1.000603   -1.627242    0.183107
S       -0.715634    1.557803   -0.462331
Pd       0.802542   -0.302025   -0.335132
C        3.204703   -0.598151   -0.608321
C        2.284307   -1.732439   -0.279758
H        3.632862   -0.688493   -1.613771
H        2.574882    0.384273   -0.728258
H        2.392270   -2.164986    0.716059
H        2.140727   -2.486382   -1.053741
C        4.272149   -0.248063    0.439488
H        3.792407   -0.180612    1.424914
H        4.980360   -1.086504    0.493472
C        5.032291    1.049923    0.142621
H        4.317644    1.883958    0.093413
H        5.493744    0.981808   -0.852861
C        6.110363    1.362352    1.185689
H        6.859455    0.562473    1.234262
H        6.633904    2.295340    0.949133
H        5.673837    1.469228    2.186195

31
Pd-E-s_029, G=-1277.082560 a.u.
C        2.926333    1.286297   -0.542144
C        3.218087   -0.010658   -0.672241
S        1.278640    1.934917   -0.356730
S        2.006340   -1.325312   -0.662655
C        1.480509    2.986377    1.138428
H        2.235102    3.749933    0.935920
H        0.516108    3.471306    1.305259
H        1.757799    2.386308    2.005722
C        2.684491   -2.398901    0.668571
H        2.732842   -1.863594    1.616976
H        2.015961   -3.258831    0.746514
H        3.676312   -2.740794    0.362842
H        3.712917    2.033192   -0.626144
H        4.235038   -0.337345   -0.877958
Pd       0.063551   -0.197018    0.102740
C       -2.181897   -0.768013    0.766060
C       -1.174080   -1.807102    0.448044
H       -2.432478   -0.743186    1.832350
H       -1.653445    0.299400    0.665542
H       -1.311216   -2.370179   -0.475832
H       -0.781069   -2.400778    1.273548
C       -3.414543   -0.660328   -0.146633
H       -3.091370   -0.695153   -1.194975
H       -4.022439   -1.558217    0.025604
C       -4.259243    0.594259    0.105119
H       -3.643197    1.488154   -0.073867
H       -4.554447    0.627540    1.162880
C       -5.509375    0.649303   -0.778965
H       -6.163258   -0.210918   -0.595345
H       -6.088785    1.556069   -0.579458
H       -5.245081    0.648832   -1.842899

37
Pd-E-s_030, G=-1430.693997 a.u.
C       -2.426472    0.886204   -0.192765
C       -2.587980   -0.500461   -0.029563
C       -3.872804   -1.055847    0.010810
C       -4.995549   -0.233543   -0.076677
C       -4.839497    1.144412   -0.233761
C       -3.561979    1.698736   -0.306801
H       -3.992765   -2.131511    0.102199
H       -5.987390   -0.673032   -0.041487
H       -5.709606    1.787299   -0.322401
H       -3.441995    2.766150   -0.466342
S       -0.812885    1.676660   -0.345816
S       -1.200253   -1.655046    0.078289
C       -0.636146    2.489874    1.296256
H       -0.648849    1.756816    2.104111
H        0.322589    3.013855    1.280291
H       -1.441982    3.215152    1.424998
C       -1.156835   -2.001755    1.887268
H       -2.100033   -2.474179    2.169853
H       -0.333769   -2.700059    2.054617
H       -0.999800   -1.087043    2.459532
Pd       0.682675   -0.300932   -0.363037
C        3.023262   -0.635463   -0.840201
C        2.115216   -1.770341   -0.542210
H        3.323378   -0.607694   -1.893252
H        2.387353    0.372840   -0.785639
H        2.260581   -2.283899    0.409369
H        1.844360   -2.435118   -1.361942
C        4.195355   -0.384664    0.123297
H        3.827842   -0.424934    1.157146
H        4.894944   -1.222604    0.006318
C        4.927161    0.939349   -0.126499
H        4.220024    1.773813   -0.007107
H        5.270394    0.973142   -1.169448
C        6.120399    1.140112    0.813303
H        6.862199    0.343003    0.688233
H        6.619753    2.093191    0.612850
H        5.805165    1.142200    1.863495

23
Pd-E-t_031, G=-960.920141 a.u.
C       -3.578501    0.464628    0.425003
H       -4.609187    0.303598    0.712328
C       -3.102708    1.638374    0.038665
H       -3.677299    2.553569   -0.033292
F       -1.799634    1.808139   -0.317060
Cl      -2.588207   -0.985635    0.519134
Pd      -0.360461   -0.129947   -0.230381
C        1.913388   -0.776094   -0.639619
C        0.888573   -1.733605   -0.182510
H        2.199807   -0.931633   -1.685386
H        1.354057    0.283997   -0.747935
H        0.941369   -2.088439    0.848606
H        0.501848   -2.465189   -0.893638
C        3.100838   -0.471782    0.288329
H        2.735624   -0.337486    1.314255
H        3.734465   -1.368689    0.291872
C        3.924081    0.745784   -0.149632
H        3.280617    1.638192   -0.147252
H        4.257332    0.605472   -1.186804
C        5.138191    0.985749    0.753307
H        5.818721    0.126842    0.740540
H        5.702099    1.861785    0.419101
H        4.834796    1.159764    1.792141

23
Pd-E-t_032, G=-899.179987 a.u.
C       -3.497854    0.172062    0.489761
H       -4.515065   -0.068819    0.791419
C       -3.244173    1.441580    0.185868
H       -3.915772    2.288535    0.194713
F       -1.966430    1.831248   -0.209802
S       -2.376738   -1.186839    0.464427
Pd      -0.502920   -0.011286   -0.227884
C        1.905339   -0.568286   -0.708271
C        0.811013   -1.520330   -0.271382
H        2.232747   -0.782570   -1.733082
H        1.465561    0.480423   -0.804967
H        0.934755   -1.952332    0.723993
H        0.507155   -2.270620   -1.002814
C        3.100046   -0.444002    0.250335
H        2.724950   -0.236537    1.261653
H        3.603506   -1.419457    0.299563
C        4.108138    0.635831   -0.160368
H        3.597296    1.608686   -0.205449
H        4.466200    0.430600   -1.179174
C        5.304026    0.730808    0.792926
H        5.856076   -0.216147    0.831962
H        6.003940    1.511713    0.475662
H        4.979457    0.967890    1.813385

27
Pd-E-t_033, G=-938.823326 a.u.
C       -3.389265    0.559851    0.241411
H       -4.454476    0.387255    0.362022
C       -2.914069    1.797049    0.318472
H       -3.487130    2.697788    0.503691
F       -1.587692    2.071767    0.161617
S       -2.400077   -0.870568   -0.164134
C       -2.492450   -1.823322    1.411147
H       -1.902492   -2.730109    1.260286
H       -2.097914   -1.241387    2.243967
H       -3.536211   -2.095587    1.584072
Pd      -0.246769    0.126744   -0.320676
C        2.055738   -0.412185   -0.865063
C        0.962267   -1.423360   -0.802036
H        2.382157   -0.227928   -1.894352
H        1.592623    0.632820   -0.594126
H        0.990998   -2.134154    0.026149
H        0.614554   -1.859329   -1.739200
C        3.229245   -0.578928    0.117106
H        2.834361   -0.758308    1.125584
H        3.771115   -1.487484   -0.176357
C        4.187830    0.617937    0.128978
H        3.635786    1.522031    0.425747
H        4.554533    0.799510   -0.890391
C        5.376214    0.409062    1.073134
H        5.968808   -0.464541    0.778369
H        6.039148    1.279626    1.062043
H        5.042907    0.256140    2.106276

27
Pd-E-t_034, G=-570.771236 a.u.
C       -3.257793    0.442456    0.438891
H       -4.298142    0.273054    0.723744
C       -2.775119    1.828637    0.160125
H       -3.483900    2.663398    0.248370
N       -2.412628   -0.516400    0.329892
O       -1.609975    2.026834   -0.160669
C       -2.828548   -1.892388    0.588944
H       -2.643401   -2.484675   -0.312356
H       -2.205022   -2.296620    1.392181
H       -3.885067   -1.956028    0.867516
Pd      -0.455533    0.047547   -0.238644
C        1.754563   -0.718206   -0.713517
C        0.659093   -1.644285   -0.340089
H        2.041395   -0.807849   -1.766636
H        1.292099    0.387608   -0.732766
H        0.716319   -2.113702    0.643678
H        0.257369   -2.296717   -1.116422
C        2.958780   -0.594981    0.233741
H        2.599595   -0.515104    1.267794
H        3.515790   -1.538714    0.164972
C        3.885026    0.581151   -0.098616
H        3.318502    1.521261   -0.025281
H        4.215797    0.499140   -1.142924
C        5.106452    0.645461    0.823946
H        5.713327   -0.263690    0.743572
H        5.744925    1.495561    0.564904
H        4.808417    0.758971    1.872826

31
Pd-E-t_035, G=-876.800337 a.u.
C       -3.263189    0.501015    0.447191
H       -4.321624    0.481554    0.691772
C       -2.599416    1.791436    0.283159
H       -3.196571    2.699031    0.411385
N       -1.345955    1.872111   -0.005188
C       -3.241168   -2.426461    0.463893
H       -3.187025   -3.018520   -0.455681
H       -2.785526   -3.006899    1.272918
H       -4.286903   -2.217731    0.705328
C       -0.724465    3.181053   -0.161863
H        0.098083    3.275199    0.555603
H       -0.299974    3.257613   -1.168942
H       -1.435604    4.000707   -0.006060
P       -2.313559   -0.861968    0.237821
Pd      -0.238134   -0.066916   -0.248536
C        2.057145   -0.750764   -0.769182
C        0.943885   -1.715610   -0.516437
H        2.371210   -0.758222   -1.818866
H        1.635623    0.339804   -0.679343
H        1.002178   -2.296142    0.405651
H        0.587136   -2.298259   -1.366080
C        3.247556   -0.787028    0.205666
H        2.869679   -0.774234    1.236556
H        3.752890   -1.751943    0.068973
C        4.247158    0.356592   -0.003705
H        3.732486    1.319101    0.135651
H        4.601341    0.343608   -1.043546
C        5.445229    0.274240    0.947836
H        6.001644   -0.659179    0.804885
H        6.138183    1.103890    0.776385
H        5.125592    0.316659    1.995723

27
Pd-E-t_036, G=-893.743081 a.u.
C       -3.006521    1.445487    0.292560
H       -3.871367    2.090391    0.445795
C       -3.209830    0.009002    0.484610
H       -4.205610   -0.338045    0.769412
N       -2.245854   -0.830317    0.324098
C       -2.498296   -2.254054    0.527082
H       -2.258920   -2.786615   -0.398668
H       -1.825508   -2.619912    1.309018
H       -3.537330   -2.451125    0.809856
S       -1.569885    2.106042   -0.132526
Pd      -0.345930   -0.081534   -0.232676
C        1.884714   -0.769544   -0.726882
C        0.843654   -1.755845   -0.381795
H        2.169058   -0.802814   -1.783915
H        1.363323    0.327672   -0.712967
H        0.917101   -2.244490    0.590753
H        0.460575   -2.395517   -1.176973
C        3.082351   -0.602177    0.221172
H        2.722944   -0.579301    1.257915
H        3.694631   -1.507950    0.119599
C        3.936216    0.637158   -0.072806
H        3.315843    1.539376    0.034074
H        4.266896    0.610462   -1.120030
C        5.155673    0.742032    0.848713
H        5.814567   -0.126460    0.735578
H        5.742026    1.636671    0.617893
H        4.855922    0.801395    1.901552

27
Pd-E-t_037, G=-955.945204 a.u.
C        3.212479   -1.202771    0.431419
H        4.065533   -1.835549    0.611747
C        3.156555    0.146470    0.512231
H        4.078728    0.631864    0.846820
N        2.124915    0.964244    0.202693
C        2.222660    2.367720    0.552312
H        1.776146    2.992381   -0.229927
H        1.718155    2.611150    1.501216
H        3.276785    2.666606    0.652331
Cl       1.755850   -2.096471   -0.081720
Pd       0.369165    0.067290   -0.270109
C       -1.950043    0.644672   -0.742340
C       -0.881360    1.640081   -0.383278
H       -2.287809    0.759740   -1.779130
H       -1.470805   -0.414287   -0.776472
H       -0.996219    2.136084    0.582884
H       -0.576429    2.331696   -1.170091
C       -3.130756    0.521481    0.232098
H       -2.739569    0.421710    1.253232
H       -3.692490    1.465390    0.203098
C       -4.072318   -0.647635   -0.079946
H       -3.504180   -1.588451   -0.044694
H       -4.443091   -0.551362   -1.110287
C       -5.259238   -0.732090    0.885387
H       -5.867322    0.179983    0.847285
H       -5.911076   -1.577704    0.639941
H       -4.919684   -0.861843    1.920141

27
Pd-E-t_038, G=-595.570705 a.u.
C       -3.034516    1.590043    0.380987
H       -3.722181    2.404347    0.540835
C       -3.217580    0.263957    0.493725
H       -4.185905   -0.067609    0.877134
N       -2.326283   -0.703428    0.119618
C       -2.507231   -2.029474    0.677676
H       -2.010613   -2.771734    0.044474
H       -2.113057   -2.142743    1.702069
H       -3.578914   -2.283179    0.707012
F       -1.778135    2.038320   -0.073643
Pd      -0.511300    0.084344   -0.290398
C        1.824058   -0.569649   -0.748419
C        0.694589   -1.508683   -0.390420
H        2.164068   -0.718217   -1.780566
H        1.411179    0.504173   -0.786730
H        0.788894   -2.009009    0.576548
H        0.377163   -2.198710   -1.174416
C        3.004312   -0.525781    0.233455
H        2.614891   -0.385660    1.250773
H        3.494388   -1.509265    0.219925
C        4.033012    0.566340   -0.082833
H        3.535966    1.547114   -0.064712
H        4.404686    0.430085   -1.108334
C        5.214497    0.575027    0.892786
H        5.753142   -0.380250    0.871802
H        5.929917    1.366516    0.643608
H        4.876513    0.742781    1.922623

35
Pd-E-t_039, G=-630.237534 a.u.
C       -2.466505    1.679636    0.246928
H       -3.075119    2.581154    0.384155
C       -3.050193    0.471519    0.477990
H       -4.103721    0.319497    0.691971
N       -1.192915    1.824111   -0.163815
N       -2.233480   -0.737359    0.325718
C       -0.596293    3.139148   -0.145006
H        0.100100    3.261472   -0.985467
H       -1.360575    3.928911   -0.235943
H       -0.027457    3.347149    0.779563
C       -2.817320   -1.631719   -0.706921
H       -2.208355   -2.533584   -0.817369
H       -3.838271   -1.921679   -0.414977
H       -2.857876   -1.095394   -1.655667
C       -2.138582   -1.469092    1.616265
H       -3.143238   -1.770661    1.949366
H       -1.516050   -2.361706    1.500930
H       -1.701719   -0.807228    2.364656
Pd      -0.281662   -0.065054   -0.260953
C        1.911733   -0.836110   -0.788252
C        0.819783   -1.799654   -0.478940
H        2.224419   -0.863391   -1.838467
H        1.469014    0.277454   -0.741216
H        0.931720   -2.361350    0.451487
H        0.476021   -2.423634   -1.305959
C        3.113703   -0.788898    0.165527
H        2.745433   -0.774586    1.199762
H        3.671186   -1.728328    0.044838
C        4.053584    0.399953   -0.066993
H        3.490388    1.335636    0.058896
H        4.402818    0.389041   -1.109346
C        5.260752    0.400016    0.876692
H        5.863811   -0.507565    0.750379
H        5.911618    1.261283    0.689540
H        4.943079    0.443928    1.925623

31
Pd-E-t_040, G=-610.826751 a.u.
C       -2.978449    1.074322    0.721037
H       -3.718224    1.750218    1.132667
C       -3.078279   -0.268993    0.644510
H       -3.978125   -0.738847    1.049373
N       -2.151045   -1.090597    0.061908
C       -2.199524   -2.497935    0.409178
H       -1.671359   -3.086755   -0.347404
H       -1.754497   -2.734705    1.391099
H       -3.245179   -2.844834    0.429530
O       -1.754216    1.670541    0.339549
C       -1.914853    2.789434   -0.535960
H       -2.517265    3.563677   -0.043361
H       -0.916683    3.185877   -0.738648
H       -2.402208    2.490002   -1.471421
Pd      -0.413826   -0.093416   -0.219851
C        1.960396   -0.484745   -0.818961
C        0.910154   -1.553748   -0.611145
H        2.286699   -0.430660   -1.865151
H        1.471678    0.546268   -0.667188
H        1.074523   -2.203835    0.252354
H        0.634552   -2.127482   -1.498210
C        3.159429   -0.518692    0.140050
H        2.786644   -0.583809    1.171159
H        3.719356   -1.445564   -0.047523
C        4.098710    0.685683    0.004779
H        3.532188    1.608791    0.196025
H        4.455321    0.754573   -1.032875
C        5.299223    0.618717    0.954679
H        5.905391   -0.275567    0.764907
H        5.949405    1.492927    0.837538
H        4.973976    0.582466    2.001541

35
Pd-E-t_041, G=-916.892823 a.u.
C        2.910360   -0.890281   -0.575507
H        3.760678   -1.515573   -0.872394
C        3.103660    0.471836   -0.474910
H        4.075604    0.907086   -0.685015
N        1.766158   -1.548688   -0.343362
C        1.716857   -2.987823   -0.492293
H        0.987869   -3.291820   -1.256689
H        2.699548   -3.381566   -0.792467
H        1.431865   -3.482425    0.446829
C        1.388632    2.739836   -1.250340
H        0.554371    3.381325   -0.944413
H        2.281407    3.362561   -1.382180
H        1.140606    2.275116   -2.208799
C        2.118112    2.425191    1.500880
H        2.992856    3.057033    1.306474
H        1.276983    3.066621    1.787500
H        2.347563    1.755051    2.334174
P        1.684314    1.408436    0.009427
Pd       0.136557   -0.430743    0.216308
C       -2.176518   -0.741109    0.779970
C       -1.308628   -1.900889    0.438673
H       -2.474189   -0.728062    1.834948
H       -1.524512    0.260543    0.740034
H       -1.523794   -2.407243   -0.503467
H       -1.061959   -2.588552    1.247477
C       -3.359619   -0.444981   -0.152976
H       -3.008371   -0.481156   -1.192663
H       -4.086638   -1.261173   -0.040474
C       -4.049802    0.897580    0.115479
H       -3.318279    1.709983   -0.002064
H       -4.382219    0.932824    1.162811
C       -5.245436    1.149924   -0.808987
H       -6.010428    0.372959   -0.689396
H       -5.716109    2.116293   -0.596359
H       -4.937984    1.152940   -1.861862

31
Pd-E-t_042, G=-933.832527 a.u.
C        3.076443    0.746844   -0.822339
H        3.950672    1.220462   -1.250607
C        2.978630   -0.612184   -0.675941
H        3.847647   -1.211831   -0.969083
N        1.922849   -1.295751   -0.206315
C        1.948301   -2.743445   -0.197763
H        1.648564   -3.138811    0.781242
H        1.270177   -3.175507   -0.949304
H        2.961705   -3.114162   -0.411443
S        1.670958    1.749690   -0.477941
C        2.066139    2.538784    1.146949
H        2.920503    3.208549    1.019515
H        1.193371    3.121280    1.458735
H        2.296680    1.775272    1.892026
Pd       0.249825   -0.200626    0.167107
C       -2.050454   -0.509358    0.854044
C       -1.085200   -1.644795    0.700492
H       -2.339505   -0.343846    1.898786
H       -1.488587    0.496392    0.620970
H       -1.285970   -2.336557   -0.120069
H       -0.784424   -2.157437    1.615021
C       -3.267072   -0.498985   -0.082984
H       -2.924624   -0.682039   -1.110030
H       -3.908410   -1.348766    0.188986
C       -4.082760    0.798297   -0.031767
H       -3.435509    1.643074   -0.308282
H       -4.406282    0.984376    1.002328
C       -5.306473    0.770789   -0.953462
H       -5.990646   -0.042037   -0.680685
H       -5.866812    1.710676   -0.898372
H       -5.011094    0.619248   -1.998766

31
Pd-E-t_043, G=-995.611738 a.u.
C       -2.897687    1.576990    0.298876
H       -3.669002    2.324975    0.433197
C       -3.109932    0.276181    0.455163
H       -4.113041   -0.049378    0.732863
N       -2.138761   -0.792964    0.295358
C       -2.641786   -1.718680   -0.772333
H       -1.950546   -2.557115   -0.869552
H       -3.634815   -2.102335   -0.504417
H       -2.703229   -1.180387   -1.719144
C       -2.049424   -1.534991    1.595704
H       -1.362675   -2.374546    1.478580
H       -1.680568   -0.862994    2.371808
H       -3.037514   -1.917693    1.882606
Cl      -1.349073    2.267274   -0.145252
Pd      -0.174663   -0.027477   -0.257568
C        2.049965   -0.742546   -0.751279
C        0.972085   -1.701967   -0.414142
H        2.338936   -0.789155   -1.806692
H        1.568947    0.354598   -0.729067
H        1.039080   -2.204691    0.552271
H        0.588144   -2.334881   -1.215007
C        3.251673   -0.635337    0.201102
H        2.890430   -0.598274    1.236868
H        3.823931   -1.566861    0.099241
C        4.159905    0.566251   -0.086912
H        3.578620    1.494220    0.019992
H        4.492701    0.527577   -1.133088
C        5.379553    0.616577    0.838903
H        6.000628   -0.279443    0.726365
H        6.004917    1.485370    0.611750
H        5.078981    0.687191    1.890821

31
Pd-E-t_044, G=-635.245438 a.u.
C       -2.680937    1.910467    0.148040
H       -3.271465    2.815954    0.199321
C       -3.099911    0.677753    0.392991
H       -4.138969    0.520872    0.677964
N       -2.264821   -0.509954    0.309116
C       -2.853039   -1.437065   -0.710531
H       -2.247747   -2.343980   -0.757110
H       -3.879853   -1.705032   -0.429525
H       -2.859091   -0.947909   -1.685421
C       -2.253339   -1.182330    1.647888
H       -1.651828   -2.090671    1.583905
H       -1.823716   -0.507543    2.389375
H       -3.275745   -1.449303    1.945464
F       -1.386504    2.160619   -0.213380
Pd      -0.260897    0.084731   -0.267054
C        1.949634   -0.701311   -0.731318
C        0.834589   -1.609933   -0.355564
H        2.239666   -0.809374   -1.781945
H        1.511042    0.403985   -0.756029
H        0.885544   -2.076359    0.630213
H        0.432810   -2.265892   -1.129172
C        3.153674   -0.606352    0.219716
H        2.792978   -0.507848    1.251700
H        3.685174   -1.565341    0.161019
C        4.113053    0.541470   -0.117866
H        3.571658    1.497112   -0.054245
H        4.445619    0.442382   -1.160109
C        5.332158    0.580519    0.809178
H        5.914576   -0.345252    0.738439
H        5.994411    1.411000    0.546137
H        5.033183    0.710367    1.855897

31
Pd-E-t_045, G=-610.848529 a.u.
C       -2.355108    1.977095    0.100044
H       -2.910011    2.923888    0.155878
C       -3.016310    0.832278    0.400592
H       -4.061296    0.776455    0.694539
O       -1.102545    2.062481   -0.255064
N       -2.288869   -0.442454    0.329003
C       -2.912779   -1.343379   -0.674785
H       -2.902792   -0.850026   -1.647165
H       -2.359752   -2.285512   -0.731137
H       -3.954865   -1.554118   -0.390696
C       -2.278469   -1.111972    1.655444
H       -1.805371   -0.450408    2.381774
H       -3.310264   -1.318259    1.977810
H       -1.726632   -2.054667    1.597671
Pd      -0.317007    0.104256   -0.265252
C        1.872973   -0.727978   -0.748248
C        0.751373   -1.638674   -0.366662
H        2.184296   -0.850204   -1.792097
H        1.459582    0.383710   -0.785696
H        0.853194   -2.136670    0.600813
H        0.390398   -2.313777   -1.145209
C        3.075858   -0.646599    0.202353
H        2.708556   -0.543105    1.231885
H        3.605466   -1.608331    0.153895
C        4.048112    0.494816   -0.118358
H        3.510817    1.452264   -0.064492
H        4.396177    0.395158   -1.156326
C        5.255261    0.532599    0.824542
H        5.833061   -0.398196    0.768261
H        5.929162    1.359006    0.573293
H        4.939590    0.665204    1.866557

35
Pd-E-t_046, G=-650.513905 a.u.
C       -2.671418    1.567923    0.220932
H       -3.344681    2.413903    0.323980
C       -3.064495    0.313099    0.432365
H       -4.094876    0.098824    0.706592
O       -1.394428    1.860017   -0.179286
N       -2.179056   -0.836182    0.299534
C       -2.720141   -1.749002   -0.755294
H       -2.756500   -1.219679   -1.708285
H       -2.070697   -2.621985   -0.843015
H       -3.731335   -2.079887   -0.484049
C       -0.977437    3.239649   -0.057237
H       -1.701171    3.886184   -0.561626
H       -0.885123    3.513134    0.997702
H       -0.010913    3.310382   -0.554119
C       -2.123825   -1.562503    1.605954
H       -1.479027   -2.437361    1.503924
H       -1.724368   -0.897968    2.373073
H       -3.130383   -1.890574    1.897256
Pd      -0.225286   -0.096589   -0.256499
C        2.009647   -0.799552   -0.748877
C        0.924600   -1.754122   -0.398785
H        2.300149   -0.862599   -1.802969
H        1.536120    0.294557   -0.733660
H        1.004133   -2.254914    0.568082
H        0.551881   -2.402502   -1.193073
C        3.215436   -0.700404    0.198385
H        2.857685   -0.647029    1.234778
H        3.774303   -1.641087    0.106658
C        4.141960    0.483593   -0.102982
H        3.574923    1.421731   -0.005575
H        4.472517    0.429317   -1.149228
C        5.363922    0.526268    0.820239
H        5.970937   -0.380351    0.716339
H        6.002693    1.382846    0.583559
H        5.066219    0.611592    1.871960

39
Pd-E-t_047, G=-956.584419 a.u.
C       -2.560911    1.656317    0.351894
H       -3.169174    2.552203    0.498756
C       -3.087149    0.435050    0.471022
H       -4.142043    0.328274    0.719195
N       -1.168644    1.913863    0.025137
P       -2.048427   -1.037478    0.219567
C       -1.111712    2.707690   -1.236745
H       -1.657452    3.656230   -1.133946
H       -0.066890    2.926096   -1.470437
H       -1.549525    2.127539   -2.051274
C       -0.552906    2.696173    1.136136
H        0.486583    2.915291    0.880409
H       -1.085364    3.644227    1.296804
H       -0.582009    2.107399    2.054963
C       -2.886127   -2.031751   -1.081760
H       -2.331683   -2.962006   -1.239312
H       -3.911479   -2.275904   -0.783518
H       -2.905611   -1.473764   -2.021405
C       -2.217305   -2.044187    1.749963
H       -3.268258   -2.287416    1.940383
H       -1.653307   -2.974895    1.634636
H       -1.812631   -1.494551    2.603652
Pd      -0.051277   -0.065991   -0.249493
C        2.268962   -0.727006   -0.812762
C        1.143156   -1.691311   -0.544969
H        2.567513   -0.742316   -1.867106
H        1.876261    0.357898   -0.702033
H        1.241973   -2.288538    0.363617
H        0.808636   -2.288430   -1.394130
C        3.481002   -0.811571    0.131111
H        3.129001   -0.791557    1.171492
H        3.951781   -1.791897   -0.019630
C        4.514241    0.298746   -0.093967
H        4.034985    1.277499    0.059497
H        4.845396    0.279426   -1.141362
C        5.729778    0.174117    0.830493
H        6.251816   -0.776620    0.672280
H        6.446364    0.981192    0.647712
H        5.434602    0.221720    1.885461

31
Pd-E-t_048, G=-933.838451 a.u.
C       -2.694745    1.704292    0.279638
H       -3.439578    2.486407    0.423439
C       -3.084414    0.437231    0.479232
H       -4.097736    0.163898    0.773981
N       -2.175666   -0.701457    0.315801
C       -2.713572   -1.603125   -0.738893
H       -2.060454   -2.471688   -0.851967
H       -3.723643   -1.944167   -0.465726
H       -2.763071   -1.055029   -1.680659
C       -2.087964   -1.439876    1.604701
H       -1.436478   -2.309405    1.489969
H       -1.681488   -0.773621    2.366736
H       -3.088208   -1.777038    1.916200
S       -1.096411    2.230491   -0.193360
Pd      -0.215975   -0.020262   -0.258977
C        1.960668   -0.810094   -0.756756
C        0.894097   -1.777812   -0.412652
H        2.266030   -0.860494   -1.807809
H        1.494794    0.310253   -0.751915
H        0.996375   -2.292658    0.544479
H        0.535592   -2.423968   -1.214753
C        3.160969   -0.690684    0.192670
H        2.793656   -0.656701    1.226579
H        3.750312   -1.613449    0.098304
C        4.056828    0.523148   -0.080829
H        3.461666    1.441278    0.021468
H        4.401202    0.493022   -1.124382
C        5.267576    0.591809    0.855599
H        5.901528   -0.297540    0.752546
H        5.886457    1.469351    0.638912
H        4.953449    0.656619    1.904447

35
Pd-E-t_049, G=-973.503830 a.u.
C       -2.823377    1.367755    0.174745
H       -3.603634    2.111735    0.311273
C       -3.050209    0.093275    0.487410
H       -4.022053   -0.212249    0.877565
N       -2.091589   -0.993632    0.339033
C       -2.615630   -1.947353   -0.691969
H       -1.930983   -2.792950   -0.774539
H       -3.607863   -2.315728   -0.399737
H       -2.687269   -1.437682   -1.653755
C       -1.983489   -1.698238    1.654783
H       -1.303717   -2.544886    1.550195
H       -1.596080   -1.007607    2.405228
H       -2.968447   -2.066201    1.971897
S       -1.320205    1.925184   -0.596865
C       -0.752641    3.205911    0.594712
H       -0.565269    2.771881    1.577487
H        0.169300    3.622384    0.182527
H       -1.506176    3.994467    0.655764
Pd      -0.142697   -0.235303   -0.286379
C        2.088391   -0.987370   -0.659457
C        1.039281   -1.919167   -0.199974
H        2.379768   -1.153666   -1.701837
H        1.576691    0.106204   -0.779324
H        1.114851   -2.284751    0.825068
H        0.675273   -2.661927   -0.910199
C        3.285028   -0.718296    0.265560
H        2.922487   -0.563459    1.290008
H        3.887863   -1.635897    0.280938
C        4.156030    0.464971   -0.173263
H        3.546046    1.380756   -0.183672
H        4.491343    0.305503   -1.207137
C        5.372456    0.670096    0.735258
H        6.021098   -0.213337    0.734670
H        5.971445    1.522339    0.399605
H        5.068779    0.861962    1.771167

27
Pd-E-t_050, G=-857.383681 a.u.
C       -2.561118    2.082359    0.160941
H       -3.110664    3.030992    0.238667
C       -3.295389    0.835672    0.385644
H       -4.355756    0.866751    0.621596
O       -1.353458    2.118750   -0.111773
P       -2.377293   -0.561492    0.247957
C       -3.351443   -2.081087    0.538040
H       -4.393293   -1.837704    0.761997
H       -3.302471   -2.716171   -0.353565
H       -2.912411   -2.636830    1.374104
Pd      -0.271206    0.109877   -0.262165
C        2.022407   -0.623751   -0.745878
C        0.889661   -1.553748   -0.446528
H        2.333715   -0.693610   -1.794177
H        1.626788    0.472810   -0.710752
H        0.928144   -2.082917    0.507271
H        0.516339   -2.170427   -1.264777
C        3.212164   -0.639735    0.232253
H        2.834968   -0.560747    1.260393
H        3.692481   -1.623167    0.147452
C        4.238148    0.466943   -0.039983
H        3.746762    1.447169    0.046870
H        4.590430    0.388066   -1.077468
C        5.434702    0.406253    0.914991
H        5.968192   -0.546852    0.823474
H        6.146881    1.208238    0.697673
H        5.117628    0.514988    1.958796

23
Pd-E-t_051, G=-874.320211 a.u.
C       -2.968527    1.654103    0.044743
H       -3.670317    2.499313    0.039550
C       -3.487207    0.315288    0.451447
H       -4.537158    0.220348    0.727558
O       -1.797210    1.817163   -0.275304
S       -2.517949   -1.002968    0.491052
Pd      -0.474185   -0.070310   -0.212452
C        1.828657   -0.712439   -0.657187
C        0.784189   -1.668333   -0.199271
H        2.116357   -0.888146   -1.699679
H        1.326770    0.349924   -0.757035
H        0.865748   -2.048752    0.820772
H        0.418483   -2.407840   -0.912999
C        3.033439   -0.478337    0.272280
H        2.673730   -0.306440    1.295029
H        3.610071   -1.412255    0.293328
C        3.932744    0.680099   -0.175737
H        3.345574    1.610182   -0.192727
H        4.264572    0.504037   -1.207956
C        5.153053    0.859799    0.733033
H        5.779286   -0.039624    0.739671
H        5.772780    1.694028    0.390386
H        4.853397    1.068605    1.766638

23
Pd-E-t_052, G=-936.540962 a.u.
C       -3.411912    0.720791    0.406477
H       -4.450050    0.709125    0.697347
C       -2.650784    1.746535   -0.036643
H       -3.170641    2.712660   -0.110628
O       -1.398231    1.742118   -0.383381
Cl      -2.620971   -0.895605    0.550718
Pd      -0.448345   -0.134176   -0.219862
C        1.792076   -0.818540   -0.647212
C        0.770491   -1.781641   -0.174498
H        2.100018   -0.991655   -1.684237
H        1.250351    0.248136   -0.780124
H        0.881469   -2.159317    0.843432
H        0.423885   -2.534782   -0.882912
C        2.979862   -0.513676    0.275927
H        2.608179   -0.365028    1.297880
H        3.616936   -1.408721    0.300001
C        3.810287    0.699495   -0.159176
H        3.166419    1.590103   -0.176849
H        4.159008    0.550393   -1.190856
C        5.012094    0.954809    0.756087
H        5.692863    0.094857    0.768163
H        5.583633    1.827876    0.423181
H        4.691451    1.140135    1.788333

23
Pd-E-t_053, G=-576.159762 a.u.
C       -3.441075    0.369701    0.520404
H       -4.431286    0.160964    0.889738
C       -2.880620    1.475140   -0.000243
H       -3.527953    2.357786   -0.080872
O       -1.645520    1.607504   -0.420011
F       -2.595125   -0.783381    0.624656
Pd      -0.617195   -0.204054   -0.159267
C        1.582120   -0.919590   -0.565778
C        0.601990   -1.854950    0.000284
H        1.859140   -1.141041   -1.601725
H        0.989316    0.149627   -0.772033
H        0.723772   -2.140702    1.046242
H        0.229380   -2.655307   -0.639466
C        2.776951   -0.486202    0.291475
H        2.432505   -0.299634    1.316401
H        3.466576   -1.340568    0.341030
C        3.518078    0.744487   -0.244324
H        2.822745    1.594533   -0.285348
H        3.836533    0.555429   -1.279214
C        4.735784    1.119166    0.606431
H        5.466162    0.301462    0.638296
H        5.241762    2.002791    0.203019
H        4.443224    1.345027    1.638920

27
Pd-E-t_054, G=-591.419213 a.u.
C       -2.470736    1.877973    0.036730
H       -3.000933    2.838698    0.034131
C       -3.118466    0.809886    0.547800
H       -4.092157    0.786072    1.020879
O       -1.253616    1.878818   -0.452365
O       -2.385273   -0.419743    0.633058
C       -3.126322   -1.552697    0.158944
H       -4.043871   -1.651042    0.751762
H       -3.385365   -1.434709   -0.899143
H       -2.501131   -2.435116    0.307145
Pd      -0.432725   -0.033816   -0.184646
C        1.712714   -0.917418   -0.590392
C        0.643692   -1.779696   -0.043318
H        1.996591   -1.171207   -1.617578
H        1.233753    0.182356   -0.803362
H        0.751967   -2.100202    0.994306
H        0.244000   -2.555015   -0.698718
C        2.926660   -0.610264    0.295489
H        2.578095   -0.389466    1.312427
H        3.526366   -1.528979    0.360621
C        3.800072    0.540889   -0.217414
H        3.193353    1.455484   -0.275011
H        4.125851    0.321213   -1.244058
C        5.025992    0.795019    0.665625
H        5.671008   -0.090824    0.715861
H        5.627674    1.624088    0.277689
H        4.729636    1.049445    1.690429

31
Pd-E-t_055, G=-897.512839 a.u.
C       -2.418214    2.108350    0.267923
H       -2.949482    3.064747    0.393395
C       -3.136354    0.942705    0.442739
H       -4.192864    0.954144    0.696010
O       -1.168553    2.211442   -0.032271
C       -2.993630   -1.614220   -1.069604
H       -2.993902   -1.077347   -2.021533
H       -2.433875   -2.547842   -1.187351
H       -4.028458   -1.850975   -0.794581
C       -2.325941   -1.613739    1.728642
H       -1.896094   -1.076807    2.577955
H       -3.373390   -1.850422    1.950862
H       -1.773434   -2.547421    1.580985
P       -2.213672   -0.549005    0.222866
Pd      -0.187414    0.311761   -0.261763
C        2.180489   -0.467350   -0.810266
C        0.969035   -1.342990   -0.526462
H        2.506272   -0.564902   -1.853670
H        1.884973    0.630388   -0.746535
H        1.058839   -1.947062    0.381167
H        0.645917   -1.961108   -1.367607
C        3.364695   -0.640449    0.154270
H        3.000298   -0.539152    1.186099
H        3.740492   -1.668853    0.058353
C        4.509541    0.350750   -0.086933
H        4.125969    1.376591    0.010452
H        4.861987    0.253133   -1.123658
C        5.686766    0.152684    0.873875
H        6.114126   -0.852891    0.775758
H        6.486899    0.875285    0.678007
H        5.371956    0.278588    1.917070

27
Pd-E-t_056, G=-914.438255 a.u.
C       -3.131740    1.014614    0.523637
H       -4.118671    1.160911    0.946516
C       -2.399944    2.009247   -0.068699
H       -2.887637    2.990364   -0.172867
O       -1.189725    1.936029   -0.515376
S       -2.361093   -0.557391    0.777522
C       -3.117698   -1.644328   -0.513003
H       -3.025037   -1.182486   -1.496633
H       -2.602283   -2.608579   -0.490064
H       -4.172146   -1.786909   -0.261308
Pd      -0.298902    0.034430   -0.164734
C        1.939401   -0.843743   -0.564648
C        0.833294   -1.646960    0.054391
H        2.221761   -1.218090   -1.555856
H        1.521393    0.212558   -0.841211
H        0.970683   -1.916138    1.103682
H        0.452042   -2.480652   -0.538855
C        3.169174   -0.564063    0.312195
H        2.831758   -0.202979    1.292795
H        3.681029   -1.519970    0.490515
C        4.151506    0.441047   -0.300604
H        3.631899    1.394348   -0.473226
H        4.470457    0.081323   -1.289214
C        5.383377    0.682362    0.577997
H        5.943352   -0.246702    0.740909
H        6.064529    1.405532    0.116186
H        5.097432    1.074677    1.561465

27
Pd-E-t_057, G=-976.188520 a.u.
C       -3.088993    1.415122    0.324064
H       -3.871947    2.147663    0.461870
C       -3.259308    0.114648    0.541767
H       -4.220133   -0.271664    0.868296
O       -2.260805   -0.821652    0.409079
C       -2.706414   -2.206460    0.415936
H       -3.263545   -2.417955   -0.500128
H       -1.808195   -2.817917    0.468592
H       -3.325349   -2.379580    1.299919
Cl      -1.561218    2.100349   -0.203436
Pd      -0.253910   -0.127621   -0.239165
C        1.968429   -0.836317   -0.694021
C        0.923832   -1.796994   -0.317540
H        2.253266   -0.900399   -1.749446
H        1.418810    0.259390   -0.726809
H        0.971138   -2.236465    0.680512
H        0.522065   -2.454921   -1.089332
C        3.152969   -0.608264    0.255525
H        2.787396   -0.567765    1.289195
H        3.789693   -1.499921    0.178790
C        3.974269    0.645485   -0.069865
H        3.329141    1.532740    0.013258
H        4.308314    0.600432   -1.115331
C        5.187491    0.805706    0.851704
H        5.870007   -0.047038    0.761634
H        5.749609    1.709799    0.599103
H        4.883075    0.883896    1.901845

27
Pd-E-t_058, G=-615.817699 a.u.
C       -2.860210    1.806845    0.151149
H       -3.436282    2.719813    0.194541
C       -3.256930    0.594777    0.516149
H       -4.253615    0.409412    0.901492
O       -2.401798   -0.490793    0.477284
C       -3.053367   -1.785943    0.370564
H       -3.507952   -1.893919   -0.617553
H       -2.276752   -2.533125    0.523630
H       -3.807680   -1.869127    1.157503
F       -1.584320    1.995693   -0.323946
Pd      -0.365146   -0.026517   -0.234564
C        1.831311   -0.839997   -0.630707
C        0.746327   -1.721135   -0.164226
H        2.113191   -1.023608   -1.672909
H        1.332446    0.259114   -0.768651
H        0.782831   -2.071361    0.869174
H        0.321588   -2.436743   -0.869992
C        3.027647   -0.581228    0.296568
H        2.666064   -0.421644    1.320117
H        3.619339   -1.506403    0.309685
C        3.908711    0.593193   -0.147235
H        3.307475    1.514520   -0.154187
H        4.239005    0.429499   -1.181974
C        5.129249    0.784074    0.758663
H        5.769487   -0.105412    0.755148
H        5.734264    1.630756    0.420648
H        4.830140    0.979627    1.794939

35
Pd-E-t_059, G=-937.171565 a.u.
C       -2.661938    1.771486    0.365868
H       -3.269747    2.661556    0.513994
C       -3.152044    0.528155    0.460848
H       -4.203597    0.401813    0.705634
O       -1.346363    2.019861    0.088927
C       -2.879330   -1.905662   -1.138226
H       -2.898353   -1.328661   -2.066260
H       -2.302303   -2.820722   -1.303618
H       -3.903428   -2.177292   -0.860110
C       -0.984958    3.405411   -0.130599
H       -1.448700    3.770802   -1.050929
H       -1.295164    4.009077    0.726703
H        0.099936    3.425498   -0.222970
C       -2.232537   -1.955931    1.702993
H       -1.646809   -2.871011    1.571923
H       -1.844747   -1.410218    2.566911
H       -3.277969   -2.227104    1.885947
P       -2.092560   -0.913156    0.194912
Pd      -0.077970    0.072564   -0.246063
C        2.261521   -0.586145   -0.796933
C        1.112746   -1.532081   -0.545533
H        2.564552   -0.604362   -1.849927
H        1.893029    0.497205   -0.676526
H        1.186647   -2.133884    0.362578
H        0.771139   -2.117245   -1.400343
C        3.464812   -0.717244    0.153892
H        3.107748   -0.690071    1.192256
H        3.905174   -1.711186    0.000464
C        4.533050    0.361575   -0.061406
H        4.083408    1.353622    0.094875
H        4.868574    0.336673   -1.107237
C        5.739160    0.194086    0.868600
H        6.231989   -0.771817    0.708511
H        6.481393    0.979136    0.692706
H        5.440257    0.246765    1.922196

27
Pd-E-t_060, G=-914.414733 a.u.
C       -2.811808    1.584196    0.309930
H       -3.544108    2.375318    0.458545
C       -3.173294    0.347713    0.664353
H       -4.125438    0.059957    1.099202
O       -2.252300   -0.721145    0.580512
C       -2.847740   -1.964011    0.181065
H       -3.217337   -1.903998   -0.848408
H       -2.076047   -2.729113    0.265052
H       -3.676505   -2.202124    0.858640
S       -1.258118    2.063354   -0.354048
Pd      -0.306988   -0.145534   -0.199665
C        1.841651   -0.963324   -0.642967
C        0.825343   -1.913942   -0.191564
H        2.129564   -1.085790   -1.692273
H        1.303010    0.167518   -0.763644
H        0.916266   -2.305359    0.821929
H        0.434593   -2.625429   -0.918604
C        3.033423   -0.660008    0.272342
H        2.674096   -0.567873    1.304942
H        3.694839   -1.537488    0.244675
C        3.825253    0.593422   -0.119029
H        3.159624    1.466641   -0.080268
H        4.157516    0.502907   -1.162993
C        5.038093    0.833659    0.785564
H        5.740120   -0.008214    0.743204
H        5.581307    1.736351    0.485886
H        4.732698    0.960518    1.831201

31
Pd-E-t_061, G=-954.082694 a.u.
C        3.007994    0.917551   -0.696979
H        3.859099    1.516979   -1.002556
C        3.133026   -0.407836   -0.606400
H        4.063612   -0.922367   -0.829561
O        2.107181   -1.232131   -0.202427
C        2.321738   -2.653647   -0.405613
H        3.291921   -2.935408    0.011865
H        1.526043   -3.164336    0.132723
H        2.274788   -2.885767   -1.472761
S        1.463137    1.766969   -0.453046
C        1.823330    2.776861    1.044041
H        2.628110    3.477417    0.810965
H        0.911902    3.336429    1.267483
H        2.096271    2.141693    1.887367
Pd       0.164971   -0.244671    0.213876
C       -2.069666   -0.693950    0.866279
C       -1.113575   -1.790426    0.735309
H       -2.322033   -0.453421    1.904107
H       -1.434006    0.353195    0.607052
H       -1.220834   -2.462129   -0.117574
H       -0.726921   -2.254366    1.642948
C       -3.260499   -0.608061   -0.096436
H       -2.927892   -0.868327   -1.109001
H       -3.967670   -1.388814    0.214897
C       -3.963801    0.754788   -0.100093
H       -3.250750    1.529357   -0.419122
H       -4.264823    1.011343    0.924876
C       -5.190480    0.779192   -1.017517
H       -5.937745    0.042602   -0.700953
H       -5.667317    1.764005   -1.003372
H       -4.916460    0.555524   -2.055085

27
Pd-E-t_062, G=-1180.356952 a.u.
C       -2.877536    1.770640    0.269239
H       -3.617900    2.561074    0.398577
C       -3.333741    0.418923    0.430626
H       -4.379892    0.241282    0.670814
S       -1.331569    2.256157   -0.095926
P       -2.220318   -0.834353    0.239865
C       -3.003195   -2.469081    0.484310
H       -4.065394   -2.362561    0.719664
H       -2.885371   -3.066408   -0.426905
H       -2.495316   -2.995252    1.300447
Pd      -0.177386   -0.005576   -0.259202
C        2.115801   -0.694928   -0.750270
C        1.027849   -1.672293   -0.464261
H        2.427479   -0.730569   -1.800151
H        1.675719    0.396399   -0.703371
H        1.082298   -2.208668    0.483967
H        0.668416   -2.284209   -1.291375
C        3.304978   -0.662764    0.227909
H        2.924431   -0.619845    1.256888
H        3.834215   -1.619194    0.127501
C        4.274054    0.498100   -0.026076
H        3.734858    1.451301    0.077284
H        4.628911    0.454096   -1.064760
C        5.473080    0.481414    0.927626
H        6.053302   -0.442222    0.820052
H        6.144214    1.321423    0.723738
H        5.151945    0.556594    1.973143

31
Pd-E-t_063, G=-1282.268750 a.u.
C       -2.917733    1.801264    0.335889
H       -3.618882    2.616774    0.473879
C       -3.219967    0.509040    0.439824
H       -4.253575    0.261648    0.682615
P       -2.037117   -0.859235    0.205556
C       -2.798971   -1.914915   -1.093537
H       -2.185191   -2.809444   -1.237417
H       -3.808877   -2.221265   -0.800837
H       -2.845543   -1.366318   -2.037878
C       -2.155680   -1.846397    1.752826
H       -1.529644   -2.739167    1.659903
H       -1.798464   -1.254512    2.599559
H       -3.189922   -2.156286    1.936550
Cl      -1.308986    2.412921   -0.048482
Pd      -0.025951    0.127845   -0.275243
C        2.287995   -0.579349   -0.780092
C        1.147517   -1.516775   -0.494339
H        2.597025   -0.640319   -1.829644
H        1.910311    0.511789   -0.717710
H        1.206221   -2.071723    0.443667
H        0.795297   -2.129953   -1.324384
C        3.483075   -0.645781    0.188686
H        3.114410   -0.574863    1.220743
H        3.939426   -1.638899    0.085522
C        4.535805    0.439110   -0.068905
H        4.069406    1.429801    0.036760
H        4.881371    0.369823   -1.109377
C        5.735194    0.333571    0.878641
H        6.244559   -0.630725    0.768386
H        6.466305    1.121350    0.671925
H        5.425657    0.431665    1.925834

31
Pd-E-t_064, G=-1220.498519 a.u.
C       -2.735885    1.873082    0.337703
H       -3.426613    2.703682    0.491937
C       -3.210352    0.608826    0.480513
H       -4.250423    0.418226    0.741890
P       -2.078922   -0.755446    0.225755
C       -2.818654   -1.852559   -1.062013
H       -2.196463   -2.742005   -1.202438
H       -3.828854   -2.163205   -0.770837
H       -2.872229   -1.306872   -2.007648
C       -2.133288   -1.807805    1.741929
H       -1.510166   -2.697295    1.605966
H       -1.748413   -1.233920    2.588918
H       -3.161554   -2.119578    1.959284
S       -1.114619    2.359915   -0.074013
Pd      -0.079127    0.152267   -0.280371
C        2.226670   -0.616200   -0.803069
C        1.073951   -1.547894   -0.515725
H        2.561394   -0.694590   -1.844729
H        1.866466    0.481588   -0.760723
H        1.171955   -2.129464    0.403965
H        0.754311   -2.170899   -1.352880
C        3.411593   -0.684029    0.173619
H        3.029479   -0.605171    1.200591
H        3.869249   -1.679394    0.087310
C        4.474621    0.394697   -0.065814
H        4.009204    1.386741    0.022462
H        4.842428    0.319235   -1.099039
C        5.655584    0.296805    0.905667
H        6.163295   -0.671655    0.817446
H        6.396393    1.080335    0.711269
H        5.322702    0.403473    1.945334

35
Pd-E-t_065, G=-1260.159742 a.u.
C       -2.816108    1.612169    0.187541
H       -3.514525    2.435853    0.323494
C       -3.162487    0.345943    0.448352
H       -4.175444    0.132908    0.790632
P       -1.995758   -1.044778    0.265982
C       -2.776498   -2.188124   -0.946018
H       -2.164998   -3.090888   -1.038531
H       -3.782196   -2.472472   -0.618430
H       -2.837955   -1.705196   -1.924728
C       -2.079908   -1.938336    1.871708
H       -1.458865   -2.837728    1.818001
H       -1.701360   -1.299350    2.673756
H       -3.110574   -2.232074    2.098095
S       -1.250331    2.084953   -0.532853
C       -0.687433    3.377636    0.645991
H        0.244446    3.778621    0.241123
H       -1.433052    4.175335    0.684243
H       -0.518554    2.957017    1.638055
Pd      -0.007528   -0.082705   -0.332018
C        2.302014   -0.837160   -0.722236
C        1.180954   -1.754221   -0.328094
H        2.621116   -1.015443   -1.755216
H        1.900775    0.253246   -0.800079
H        1.248522   -2.189524    0.670200
H        0.850421   -2.472640   -1.078475
C        3.491813   -0.749149    0.250147
H        3.114307   -0.567424    1.265468
H        3.977767   -1.733349    0.268819
C        4.515732    0.327013   -0.129976
H        4.021132    1.309798   -0.145923
H        4.870823    0.144635   -1.153439
C        5.711066    0.370675    0.827586
H        6.247966   -0.584892    0.835133
H        6.421754    1.148812    0.531712
H        5.391560    0.582917    1.854822

23
Pd-E-t_066, G=-1259.549802 a.u.
C       -3.415065   -0.279240    0.551218
H       -4.373382   -0.700543    0.855333
C       -3.403693    1.040888    0.341091
H       -4.244878    1.711770    0.444514
S       -2.134175   -1.464527    0.418987
Cl      -1.932836    1.902252   -0.160044
Pd      -0.347980   -0.129937   -0.231699
C        2.049157   -0.605783   -0.723892
C        1.004622   -1.622037   -0.329535
H        2.386485   -0.757284   -1.756549
H        1.555505    0.429679   -0.784162
H        1.141105   -2.087277    0.648369
H        0.720567   -2.346510   -1.093425
C        3.233221   -0.449575    0.243155
H        2.845112   -0.309143    1.260912
H        3.794523   -1.394081    0.251380
C        4.174299    0.705870   -0.117545
H        3.605850    1.647283   -0.121102
H        4.544032    0.567343   -1.143413
C        5.362292    0.830567    0.842152
H        5.970406   -0.082223    0.841057
H        6.013793    1.665362    0.561184
H        5.023994    1.002727    1.871113

27
Pd-E-t_067, G=-1237.434180 a.u.
C        3.223547    0.605186   -0.782374
C        3.217194   -0.739129   -0.693413
S        1.771175    1.580442   -0.459177
S        1.919570   -1.801181   -0.196580
C        2.229886    2.423394    1.111748
H        3.097796    3.064783    0.938742
H        1.379137    3.041269    1.411886
H        2.450941    1.686619    1.885589
H        4.092189    1.153527   -1.134841
H        4.130663   -1.268965   -0.967031
Pd       0.222513   -0.253442    0.172591
C       -2.151912   -0.474992    0.836300
C       -1.200375   -1.628562    0.664387
H       -2.454041   -0.348269    1.883262
H       -1.583218    0.514372    0.638143
H       -1.408634   -2.296569   -0.173004
H       -0.926260   -2.171573    1.569124
C       -3.361252   -0.445453   -0.110958
H       -3.008010   -0.585355   -1.141369
H       -3.996397   -1.311604    0.120730
C       -4.190524    0.840782   -0.017440
H       -3.548981    1.702334   -0.253273
H       -4.526008    0.982943    1.019795
C       -5.404891    0.838332   -0.951896
H       -6.083297    0.008736   -0.718212
H       -5.975361    1.769787   -0.865403
H       -5.098063    0.730793   -1.999355

27
Pd-E-t_068, G=-1299.189747 a.u.
C       -3.287881    0.428072    0.561343
H       -4.310191    0.204145    0.857432
C       -2.984981    1.672202    0.200239
H       -3.708053    2.479468    0.180005
S       -2.146576   -0.931705    0.736307
C       -2.884947   -2.147745   -0.433608
H       -2.261255   -3.042788   -0.383879
H       -3.891699   -2.390342   -0.085482
H       -2.907197   -1.749725   -1.448065
Cl      -1.391008    2.207365   -0.299984
Pd      -0.130980   -0.067766   -0.175065
C        2.120992   -0.815892   -0.642742
C        1.052193   -1.728383   -0.157757
H        2.395334   -1.020667   -1.683564
H        1.647803    0.260953   -0.766723
H        1.137946   -2.100465    0.864264
H        0.652875   -2.460595   -0.860480
C        3.338286   -0.596886    0.272160
H        2.991162   -0.400788    1.294814
H        3.893292   -1.543627    0.303220
C        4.262234    0.532428   -0.199525
H        3.697758    1.476425   -0.224676
H        4.580898    0.334162   -1.231948
C        5.494234    0.695593    0.696449
H        6.098732   -0.218522    0.710515
H        6.131013    1.509954    0.337532
H        5.208250    0.925361    1.729484

29
Pd-E-t_069, G=-1114.541278 a.u.
C       -2.424211    0.968312   -0.140923
C       -2.745020   -0.328834    0.240415
C       -4.063456   -0.670492    0.528298
C       -5.048973    0.313283    0.425812
C       -4.716944    1.614747    0.041708
C       -3.393092    1.952432   -0.246147
H       -4.311731   -1.683763    0.825681
H       -6.078928    0.055076    0.648340
H       -5.487999    2.373994   -0.035944
H       -3.104355    2.953913   -0.547109
F       -1.119641    1.296094   -0.423952
Cl      -1.483725   -1.576497    0.369807
Pd       0.581538   -0.358253   -0.283199
C        2.942983   -0.612309   -0.602844
C        2.074183   -1.731315   -0.188372
H        3.294208   -0.710766   -1.635645
H        2.221806    0.340934   -0.732783
H        2.149195   -2.082713    0.842494
H        1.846957   -2.512395   -0.915420
C        4.026489   -0.124633    0.372625
H        3.603123   -0.059558    1.382827
H        4.798623   -0.904902    0.401943
C        4.655046    1.214937   -0.029965
H        3.873946    1.989330   -0.052885
H        5.047904    1.139417   -1.052960
C        5.776228    1.644688    0.921519
H        6.588812    0.909432    0.935565
H        6.201211    2.604191    0.611690
H        5.407197    1.758144    1.947448

31
Pd-E-t_070, G=-1091.217636 a.u.
C       -4.708561    1.478872    0.085426
C       -5.402414    0.294357    0.436875
C       -4.868550   -0.959688    0.630055
C       -3.366358    1.687156   -0.149409
C       -3.512777   -1.345841    0.521525
C       -2.242466    0.797148   -0.118826
C       -2.415750   -0.587324    0.203477
H       -5.330346    2.364902   -0.016101
H       -6.476565    0.393795    0.567237
H       -5.556617   -1.756294    0.897741
H       -3.091457    2.706676   -0.406729
H       -3.288796   -2.391979    0.714550
F       -1.258976   -1.333150    0.200044
S       -0.717702    1.479138   -0.482840
Pd       0.827980   -0.403786   -0.307714
C        3.149540   -0.834971   -0.547206
C        2.260169   -1.923611   -0.195840
H        3.504964   -0.863316   -1.582147
H        2.390887    0.188516   -0.683082
H        2.267469   -2.294741    0.829732
H        1.990720   -2.655318   -0.957571
C        4.187422   -0.328979    0.459678
H        3.750576   -0.334685    1.465854
H        4.998641   -1.070149    0.462207
C        4.755687    1.057167    0.130833
H        3.939080    1.793728    0.136095
H        5.162254    1.050515   -0.889713
C        5.845197    1.491933    1.116001
H        6.691847    0.795900    1.105063
H        6.227287    2.484818    0.859743
H        5.460178    1.536613    2.141459

29
Pd-E-t_071, G=-1052.792762 a.u.
C       -2.503365    0.928933   -0.102040
C       -2.642689   -0.415884    0.242248
C       -3.952027   -0.827798    0.561873
C       -5.022968    0.062494    0.530450
C       -4.828222    1.401470    0.178152
C       -3.543881    1.841813   -0.143953
H       -4.113478   -1.866171    0.836870
H       -6.017837   -0.293402    0.783492
H       -5.661604    2.096669    0.153181
H       -3.339405    2.870347   -0.423876
F       -1.241220    1.408197   -0.429955
S       -1.306460   -1.584853    0.294934
Pd       0.448324   -0.209398   -0.321359
C        2.926812   -0.476938   -0.644913
C        1.933582   -1.548594   -0.247564
H        3.340184   -0.667933   -1.642878
H        2.366956    0.506904   -0.795961
H        2.046606   -1.942690    0.764584
H        1.765845   -2.343321   -0.975855
C        4.035072   -0.184877    0.378764
H        3.575173   -0.007197    1.360273
H        4.651783   -1.088260    0.483279
C        4.924580    1.005119   -0.000268
H        4.300620    1.905131   -0.100836
H        5.367520    0.827398   -0.990467
C        6.038223    1.267077    1.019059
H        6.699942    0.397698    1.115353
H        6.654089    2.123487    0.723144
H        5.624336    1.480627    2.012008

33
Pd-E-t_072, G=-1092.442311 a.u.
C       -2.378185    1.087701    0.227494
C       -2.632806   -0.257668   -0.039112
C       -3.945348   -0.635445   -0.352090
C       -4.960166    0.321805   -0.371645
C       -4.671190    1.659519   -0.090125
C       -3.365546    2.056718    0.210989
H       -4.162525   -1.674057   -0.582695
H       -5.974507    0.022604   -0.614071
H       -5.460881    2.403686   -0.110753
H       -3.112095    3.089466    0.425110
F       -1.089634    1.480508    0.510293
S       -1.331323   -1.498014   -0.011968
C       -1.341506   -2.015085    1.758979
H       -2.305897   -2.482755    1.968431
H       -0.541901   -2.749852    1.877826
H       -1.175279   -1.161957    2.417326
Pd       0.575648   -0.101377   -0.227086
C        2.893055   -0.164206   -0.949197
C        1.994477   -1.355435   -0.931189
H        3.114686    0.163731   -1.970689
H        2.279381    0.754301   -0.554646
H        2.206373   -2.125777   -0.187177
H        1.660786   -1.758547   -1.887915
C        4.141943   -0.211985   -0.051312
H        3.851909   -0.544985    0.953803
H        4.807157   -0.984026   -0.459617
C        4.886360    1.126232    0.029682
H        4.211972    1.892213    0.440384
H        5.149852    1.457147   -0.984105
C        6.152377    1.043486    0.888509
H        6.861757    0.314149    0.480873
H        6.658831    2.012727    0.929831
H        5.917671    0.745090    1.916996

35
Pd-E-t_073, G=-1148.011732 a.u.
C        5.137044   -0.568982    0.905380
C        4.438188   -1.729676    0.731740
C        3.152139   -1.888113    0.134483
C        4.714798    0.735938    0.513536
C        2.212154   -0.952951   -0.193004
C        3.482059    1.179762    0.128205
C        2.198918    0.492238    0.030696
H        6.137861   -0.644695    1.321390
H        4.924024   -2.657084    1.021896
H        2.871624   -2.917936   -0.069579
H        5.490580    1.498002    0.537865
H        3.437132    2.230524   -0.135890
N        1.068825    1.167601    0.053384
C        1.109364    2.608889    0.331056
H        1.425398    3.174049   -0.555987
H        0.113009    2.946412    0.606264
H        1.788148    2.840103    1.159522
Cl       0.758814   -1.634594   -0.957634
Pd      -0.788604    0.300486   -0.392355
C       -3.140843    0.716072   -0.413762
C       -2.155257    1.748060   -0.004969
H       -3.610706    0.943356   -1.376612
H       -2.527995   -0.261693   -0.717166
H       -2.127899    2.016193    1.052687
H       -1.997316    2.591141   -0.678301
C       -4.141236    0.217022    0.640371
H       -3.607023    0.016608    1.577995
H       -4.834755    1.043801    0.843024
C       -4.928338   -1.024657    0.204202
H       -4.226024   -1.848037    0.006223
H       -5.437468   -0.816806   -0.746864
C       -5.955680   -1.468546    1.250441
H       -6.693847   -0.680958    1.440792
H       -6.497457   -2.357612    0.912959
H       -5.472979   -1.713190    2.203942

35
Pd-E-t_074, G=-787.654894 a.u.
C        5.251756   -0.783295    0.360017
C        4.519570   -1.894890    0.047640
C        3.115008   -1.969655   -0.169981
C        4.762120    0.544130    0.535180
C        2.172724   -0.990655   -0.126467
C        3.495697    1.058780    0.445593
C        2.220738    0.436943    0.143082
H        6.322079   -0.914123    0.491276
H        5.051886   -2.836559   -0.049578
H        2.714701   -2.951599   -0.409221
H        5.526523    1.277051    0.782931
H        3.435694    2.122944    0.634380
N        1.094897    1.129537    0.104879
C        1.123860    2.570739    0.374958
H        1.751017    3.102094   -0.352218
H        0.114950    2.969100    0.300746
H        1.496446    2.781507    1.385490
F        0.906732   -1.453509   -0.395594
Pd      -0.722152    0.207452   -0.340090
C       -3.078358    0.511244   -0.635193
C       -2.147331    1.625929   -0.305362
H       -3.463931    0.580197   -1.657947
H       -2.429229   -0.474840   -0.724419
H       -2.225196    2.055266    0.695483
H       -1.947153    2.364232   -1.083217
C       -4.166631    0.162326    0.392169
H       -3.717154    0.117359    1.392550
H       -4.879846    0.997071    0.404121
C       -4.904941   -1.146308    0.085380
H       -4.183096   -1.976512    0.077968
H       -5.328812   -1.095858   -0.926900
C       -6.018489   -1.444765    1.094338
H       -6.774920   -0.651522    1.096633
H       -6.523324   -2.385064    0.851790
H       -5.620853   -1.531861    2.112322

43
Pd-E-t_075, G=-822.325245 a.u.
C       -4.340565    1.360889   -0.876181
C       -2.987866    1.642714   -0.501332
C       -2.024938    0.836552    0.039292
C       -5.107096    0.286842   -0.526503
C       -2.153906   -0.609917    0.287194
C       -4.696465   -0.817062    0.281471
C       -3.437165   -1.193784    0.647125
H       -4.827821    2.149338   -1.444015
H       -2.693895    2.666313   -0.705161
H       -6.147597    0.291958   -0.839346
H       -5.498422   -1.465616    0.627440
C       -1.116088   -2.779136    0.490937
H       -1.921721   -3.245604   -0.088402
H       -0.169462   -3.224105    0.190561
H       -1.273330   -3.003079    1.554698
H       -3.369970   -2.092767    1.251832
C       -0.342235    2.640222   -0.294328
H       -0.451793    2.542252   -1.376194
H       -0.946896    3.483883    0.064793
H        0.702819    2.852379   -0.060179
C       -0.569340    1.515873    1.847726
H       -0.785131    0.567225    2.340587
H        0.456677    1.808645    2.080424
H       -1.259811    2.285116    2.217440
N       -1.058456   -1.335268    0.258168
N       -0.705063    1.364565    0.364581
Pd       0.692285   -0.331260   -0.203834
C        2.952559   -0.615219   -0.932690
C        2.043885   -1.768227   -0.697631
H        3.165526   -0.453651   -1.994724
H        2.336717    0.382827   -0.695114
H        2.273950   -2.403643    0.159784
H        1.706137   -2.325895   -1.571832
C        4.206542   -0.494428   -0.054080
H        3.931970   -0.676269    0.993192
H        4.884192   -1.307717   -0.345622
C        4.929398    0.851481   -0.184109
H        4.245135    1.660939    0.112604
H        5.178397    1.029877   -1.239242
C        6.203876    0.923647    0.663152
H        6.922652    0.152381    0.363404
H        6.694165    1.896042    0.552451
H        5.983467    0.779368    1.727509

33
Pd-E-t_076, G=-724.361909 a.u.
C        4.512217   -1.649817    0.158477
C        3.260240   -2.078611   -0.135726
C        2.162836   -1.133944   -0.136880
C        2.455775    0.323856    0.196590
C        3.828552    0.692780    0.499299
C        4.794988   -0.256970    0.476898
H        5.340460   -2.352349    0.161062
H        3.030553   -3.111074   -0.375631
H        4.081364    1.717354    0.740277
H        5.821150    0.016705    0.702227
O        0.997571   -1.474494   -0.399731
N        1.416509    1.107780    0.174213
C        1.486663    2.535624    0.464108
H        1.122187    3.079415   -0.413276
H        0.805111    2.748380    1.293550
H        2.486118    2.889929    0.718577
Pd      -0.423363    0.223829   -0.316706
C       -2.759345    0.584513   -0.641368
C       -1.831521    1.684823   -0.280735
H       -3.122556    0.659485   -1.671802
H       -2.107792   -0.415804   -0.737538
H       -1.925389    2.101984    0.723641
H       -1.613169    2.432067   -1.044765
C       -3.862937    0.208153    0.359706
H       -3.433100    0.155627    1.368301
H       -4.584064    1.036163    0.367144
C       -4.581502   -1.103758    0.021783
H       -3.851669   -1.926749    0.018173
H       -4.986081   -1.044094   -0.997839
C       -5.711585   -1.425406    1.004935
H       -6.475850   -0.639697    1.002437
H       -6.202015   -2.367359    0.740505
H       -5.332999   -1.522068    2.029297

35
Pd-E-t_077, G=-763.269812 a.u.
C        4.298669   -2.011439    0.001403
C        2.926622   -2.023674   -0.222459
C        1.946016   -1.002079   -0.174873
C        5.133024   -0.951295    0.350230
C        2.200371    0.427577    0.151865
C        4.735226    0.371511    0.552848
C        3.479717    0.963030    0.468283
H        4.786186   -2.978396   -0.114999
H        2.487933   -2.982846   -0.486658
H        6.189661   -1.172264    0.476676
H        5.534156    1.061422    0.822022
O        0.738239   -1.339697   -0.436637
N        1.104898    1.197984    0.126404
H        3.484404    2.025411    0.683843
C        1.197306    2.618182    0.422137
H        1.575324    2.799899    1.440000
H        1.862882    3.139367   -0.282981
H        0.207388    3.065178    0.344930
Pd      -0.645302    0.264907   -0.338027
C       -3.012901    0.513420   -0.640135
C       -2.115415    1.660140   -0.290149
H       -3.424902    0.592759   -1.652741
H       -2.349876   -0.454235   -0.754831
H       -2.258795    2.087981    0.705037
H       -1.987479    2.426221   -1.057305
C       -4.086972    0.123080    0.385020
H       -3.626293    0.074291    1.380451
H       -4.825997    0.935593    0.421537
C       -4.793278   -1.201953    0.074489
H       -4.047982   -2.009563    0.042851
H       -5.235180   -1.151923   -0.930863
C       -5.881552   -1.551411    1.094879
H       -6.660344   -0.779486    1.125162
H       -6.365195   -2.503317    0.849344
H       -5.463176   -1.640678    2.104809

39
Pd-E-t_078, G=-802.914836 a.u.
C       -4.573192    1.528115   -0.188928
C       -3.167051    1.743215   -0.192928
C       -2.122074    0.878426    0.013899
C       -5.263497    0.404312    0.175132
C       -2.166757   -0.577416    0.217917
C       -4.694958   -0.815853    0.627183
C       -3.387380   -1.223621    0.651941
H       -5.161318    2.394782   -0.478770
H       -2.889660    2.765888   -0.420318
H       -6.348278    0.455245    0.156354
H       -5.407709   -1.548827    0.998618
O       -0.830678    1.347226   -0.005752
N       -1.050834   -1.268192    0.066179
H       -3.236282   -2.217544    1.055731
C       -1.065511   -2.724751    0.221474
H       -0.124129   -3.130838   -0.142263
H       -1.174432   -3.013926    1.275497
H       -1.879294   -3.180242   -0.355214
C       -0.555812    2.762944   -0.059947
H       -1.083747    3.278864    0.746424
H        0.519573    2.852131    0.084714
H       -0.837040    3.171748   -1.034692
Pd       0.727446   -0.275724   -0.301759
C        3.065502   -0.541942   -0.749579
C        2.138376   -1.691447   -0.554170
H        3.404692   -0.449437   -1.786805
H        2.422468    0.450885   -0.652283
H        2.267335   -2.275776    0.358940
H        1.904377   -2.300291   -1.428669
C        4.203823   -0.360172    0.265951
H        3.802853   -0.474992    1.281318
H        4.910253   -1.186477    0.111784
C        4.938783    0.979299    0.136830
H        4.224373    1.801334    0.295671
H        5.314162    1.090786   -0.889672
C        6.100831    1.114094    1.126140
H        6.849981    0.330164    0.966294
H        6.601753    2.080678    1.012721
H        5.752299    1.037472    2.162831

43
Pd-E-t_079, G=-1108.963269 a.u.
C       -4.593249    0.919044   -0.834926
C       -3.262031    1.360786   -0.539962
C       -2.187338    0.682865   -0.031555
C       -5.208672   -0.212479   -0.383946
C       -2.133646   -0.752149    0.280902
C       -4.637792   -1.202592    0.477419
C       -3.329235   -1.425175    0.785838
H       -5.193751    1.613554   -1.417080
H       -3.092626    2.404671   -0.792132
H       -6.257446   -0.346271   -0.635857
H       -5.350632   -1.886795    0.933033
C       -0.935434   -2.820460    0.520456
H       -1.790468   -3.351663    0.087231
H       -0.023028   -3.242890    0.106168
H       -0.927175   -2.992652    1.605444
H       -3.137497   -2.240812    1.476198
C       -0.602387    3.082670   -0.790127
H       -0.730960    2.852329   -1.851524
H       -1.389270    3.770422   -0.463539
H        0.362219    3.585481   -0.665827
C       -0.610230    2.122942    1.948095
H       -0.678533    1.267265    2.625600
H        0.316047    2.662217    2.170572
H       -1.463312    2.787776    2.117355
N       -0.981600   -1.386139    0.214888
P       -0.555147    1.529713    0.197510
Pd       0.810744   -0.364855   -0.250983
C        3.056728   -0.790033   -0.910996
C        2.136525   -1.914998   -0.685735
H        3.293140   -0.630011   -1.968095
H        2.437508    0.252332   -0.705974
H        2.307934   -2.528610    0.199232
H        1.780409   -2.466517   -1.555135
C        4.278821   -0.644076    0.006998
H        3.971328   -0.818560    1.046148
H        4.972787   -1.453763   -0.254857
C        4.994164    0.706717   -0.112899
H        4.294638    1.512820    0.154330
H        5.275848    0.876841   -1.161211
C        6.240332    0.796061    0.773975
H        6.974055    0.027427    0.505154
H        6.726985    1.771043    0.669827
H        5.986667    0.660247    1.832037

33
Pd-E-t_080, G=-1047.332801 a.u.
C        2.292753   -1.049682   -0.083974
C        2.405993    0.419182    0.208260
C        3.705762    0.922580    0.632244
C        4.763791    0.083179    0.754557
C        4.646804   -1.326272    0.461706
C        3.459969   -1.867264    0.065481
H        3.822221    1.968180    0.882887
H        5.722332    0.469482    1.087008
H        5.523292   -1.958323    0.566871
H        3.369460   -2.926695   -0.149272
N        1.334621    1.158773    0.070497
C        1.359619    2.606729    0.264968
H        2.356639    3.044185    0.201072
H        0.727280    3.063549   -0.498368
H        0.921784    2.837459    1.243945
S        0.859956   -1.733773   -0.606624
Pd      -0.518749    0.277509   -0.397517
C       -2.855684    0.722269   -0.538485
C       -1.905802    1.796420   -0.193476
H       -3.284018    0.836656   -1.539983
H       -2.211057   -0.290363   -0.737426
H       -1.915890    2.165679    0.832607
H       -1.715120    2.564434   -0.943188
C       -3.883858    0.283800    0.514997
H       -3.386452    0.192430    1.489090
H       -4.610748    1.101533    0.608120
C       -4.612180   -1.020123    0.167190
H       -3.877512   -1.833991    0.078262
H       -5.084824   -0.920195   -0.819477
C       -5.670936   -1.397722    1.208133
H       -6.440317   -0.621527    1.291602
H       -6.169953   -2.332713    0.935235
H       -5.223691   -1.534809    2.199684

35
Pd-E-t_081, G=-1086.242742 a.u.
C        5.275073   -0.459748    0.474888
C        4.628346   -1.593914    0.018686
C        3.257537   -1.807329   -0.191677
C        4.652974    0.751668    0.816340
C        2.136638   -0.974118   -0.095401
C        3.333415    1.141443    0.694755
C        2.167888    0.478134    0.175110
H        6.352361   -0.514972    0.609119
H        5.256720   -2.460357   -0.179845
H        3.006923   -2.821601   -0.493468
H        5.309658    1.511298    1.238042
H        3.146042    2.143855    1.060763
N        1.047545    1.172613   -0.028808
C        1.060874    2.623831    0.132598
H        1.916529    3.079784   -0.384192
H        0.148695    3.035710   -0.293506
H        1.102520    2.920921    1.191911
S        0.603997   -1.737808   -0.369553
Pd      -0.750819    0.232929   -0.379623
C       -3.085224    0.599733   -0.645179
C       -2.165651    1.742541   -0.410373
H       -3.511781    0.593528   -1.654650
H       -2.441677   -0.412420   -0.700564
H       -2.257680    2.248835    0.551988
H       -2.012078    2.428368   -1.244567
C       -4.138789    0.298590    0.429891
H       -3.658291    0.333957    1.416265
H       -4.875999    1.113288    0.410095
C       -4.852535   -1.046039    0.247371
H       -4.109508   -1.855605    0.273580
H       -5.311937   -1.081640   -0.750755
C       -5.923613   -1.301475    1.312831
H       -6.700094   -0.526931    1.289613
H       -6.413445   -2.269308    1.159039
H       -5.487648   -1.304702    2.319246

39
Pd-E-t_082, G=-1125.900863 a.u.
C       -4.865909   -0.443420   -1.450764
C       -4.117305   -1.582627   -1.386930
C       -2.915473   -1.790351   -0.637288
C       -4.594019    0.791427   -0.780779
C       -2.068897   -0.891219   -0.046897
C       -3.443540    1.221832   -0.189504
C       -2.136620    0.574158   -0.101830
H       -5.798550   -0.488266   -2.006904
H       -4.500094   -2.462259   -1.897544
H       -2.619425   -2.832829   -0.545544
H       -5.421393    1.497526   -0.760575
H       -3.488423    2.209114    0.259319
N       -1.038982    1.284710    0.031721
C       -1.114001    2.748050   -0.042704
H       -1.489953    3.172156    0.898265
H       -0.116891    3.146753   -0.214675
H       -1.763521    3.077029   -0.861723
S       -0.632397   -1.615462    0.784072
C       -1.125592   -1.448683    2.551345
H       -0.283870   -1.820197    3.140664
H       -1.322259   -0.406039    2.805766
H       -2.004792   -2.068667    2.736860
Pd       0.806550    0.347040    0.377221
C        3.155965    0.753054    0.342511
C        2.184373    1.831505    0.055033
H        3.667362    0.886780    1.301791
H        2.528596   -0.245500    0.598852
H        2.125500    2.186588   -0.974905
H        2.068231    2.617290    0.801808
C        4.101182    0.306598   -0.782684
H        3.528042    0.197957   -1.712445
H        4.814317    1.125318   -0.946652
C        4.862261   -0.988983   -0.476980
H        4.141101   -1.804289   -0.317351
H        5.412486   -0.873057    0.466981
C        5.835930   -1.378783   -1.593786
H        6.591768   -0.600585   -1.750674
H        6.360662   -2.307682   -1.349100
H        5.310887   -1.531934   -2.544059

33
Pd-E-t_083, G=-1109.549456 a.u.
C        2.436947   -0.968165   -0.071781
C        2.357385    0.427159    0.182081
C        3.539165    0.966635    0.772794
C        4.663643    0.190352    1.029763
C        4.691285   -1.174711    0.736338
C        3.549210   -1.754705    0.180957
H        3.561069    2.017985    1.031742
H        5.533653    0.665222    1.477146
H        5.568974   -1.779378    0.940284
H        3.517832   -2.814671   -0.052126
N        1.266637    1.180834   -0.150680
C        1.324393    2.601754    0.139645
H        2.211949    3.062473   -0.320968
H        0.448932    3.097195   -0.280976
H        1.356346    2.827913    1.220003
Cl       1.003013   -1.787335   -0.763666
Pd      -0.512125    0.245078   -0.475288
C       -2.905572    0.660708   -0.501664
C       -1.872629    1.695978   -0.157069
H       -3.421707    0.890349   -1.441565
H       -2.355867   -0.325740   -0.786768
H       -1.865364    2.040824    0.878681
H       -1.748912    2.513420   -0.869299
C       -3.888868    0.269514    0.610851
H       -3.323099    0.065670    1.529483
H       -4.523831    1.141192    0.821277
C       -4.768999   -0.937116    0.264019
H       -4.126547   -1.805493    0.057956
H       -5.316809   -0.732666   -0.666814
C       -5.762475   -1.290162    1.375766
H       -6.441997   -0.453962    1.580810
H       -6.373782   -2.156743    1.101056
H       -5.241680   -1.531783    2.310204

41
Pd-E-t_084, G=-783.842923 a.u.
C       -3.711724   -0.631866    0.491301
C       -2.400249   -0.269318    0.204322
C       -2.025340    1.083509   -0.047599
C       -3.082292    2.039828    0.013996
C       -4.388252    1.662978    0.302032
C       -4.726095    0.327739    0.544792
H       -3.957885   -1.674951    0.677331
H       -2.859336    3.085114   -0.168500
H       -5.160300    2.428991    0.337903
H       -5.747550    0.037208    0.769374
C       -0.367804    2.746187   -0.576305
H        0.705058    2.807491   -0.781948
H       -0.894648    3.173513   -1.448320
H       -0.577050    3.410717    0.281249
C       -1.184728   -1.981780    1.463007
H       -0.360552   -2.696837    1.411457
H       -0.973965   -1.234590    2.229335
H       -2.107951   -2.514546    1.726394
N       -0.729566    1.370115   -0.321277
N       -1.329423   -1.296521    0.148986
C       -1.611898   -2.298390   -0.915802
H       -0.787865   -3.013474   -0.970293
H       -2.544033   -2.838130   -0.702718
H       -1.710752   -1.780233   -1.870646
Pd       0.507936   -0.301977   -0.315115
C        2.837321   -0.648733   -0.665738
C        1.938470   -1.794983   -0.363311
H        3.219358   -0.659764   -1.692977
H        2.179242    0.354333   -0.710671
H        2.095572   -2.278239    0.603971
H        1.783139   -2.513315   -1.170441
C        3.936436   -0.312717    0.351688
H        3.503222   -0.328827    1.360340
H        4.679159   -1.121965    0.316679
C        4.629703    1.032606    0.105889
H        3.881615    1.837207    0.147394
H        5.042688    1.048440   -0.912813
C        5.745960    1.321678    1.114882
H        6.527278    0.552840    1.073872
H        6.219837    2.289324    0.916483
H        5.356555    1.345060    2.139968

35
Pd-E-t_085, G=-763.269812 a.u.
C        4.298671   -2.011436    0.001392
C        2.926624   -2.023670   -0.222476
C        1.946016   -1.002078   -0.174878
C        5.133022   -0.951296    0.350240
C        2.200369    0.427577    0.151868
C        4.735220    0.371506    0.552876
C        3.479712    0.963026    0.468307
H        4.786189   -2.978390   -0.115022
H        2.487938   -2.982839   -0.486689
H        6.189658   -1.172265    0.476690
H        5.534147    1.061414    0.822069
O        0.738239   -1.339696   -0.436642
N        1.104898    1.197986    0.126393
C        1.197306    2.618184    0.422126
H        1.862908    3.139362   -0.282973
H        0.207394    3.065186    0.344887
H        1.575293    2.799902    1.440000
H        3.484396    2.025403    0.683885
Pd      -0.645303    0.264908   -0.338033
C       -3.012903    0.513418   -0.640134
C       -2.115417    1.660140   -0.290152
H       -3.424908    0.592757   -1.652739
H       -2.349878   -0.454235   -0.754834
H       -2.258794    2.087982    0.705034
H       -1.987483    2.426219   -1.057311
C       -4.086969    0.123078    0.385026
H       -3.626285    0.074289    1.380455
H       -4.825994    0.935590    0.421547
C       -4.793275   -1.201955    0.074499
H       -4.047979   -2.009564    0.042857
H       -5.235183   -1.151925   -0.930851
C       -5.881544   -1.551414    1.094894
H       -6.660336   -0.779489    1.125181
H       -6.365188   -2.503321    0.849360
H       -5.463163   -1.640681    2.104821

37
Pd-E-t_086, G=-764.437828 a.u.
C       -3.390436    1.725786    0.212318
C       -2.305725    0.895261   -0.014399
C       -2.359488   -0.516586    0.175210
C       -3.590103   -1.020509    0.662800
C       -4.685240   -0.185033    0.892179
C       -4.603115    1.185174    0.667266
H       -3.308320    2.795396    0.051668
H       -3.688714   -2.082894    0.851892
H       -5.611917   -0.621850    1.256836
H       -5.452124    1.837101    0.847766
C       -1.349621   -2.712019    0.131477
H       -0.443741   -3.203691   -0.226315
H       -1.460260   -2.940799    1.206598
H       -2.202263   -3.174371   -0.391901
C       -0.926867    2.740350   -0.789490
H        0.094199    2.867123   -1.152134
H       -1.636259    3.001831   -1.583410
H       -1.091894    3.389022    0.079148
N       -1.276464   -1.293702   -0.148085
O       -1.055618    1.370419   -0.431529
Pd       0.457510   -0.293004   -0.411727
C        2.877137   -0.599656   -0.591195
C        1.884750   -1.699931   -0.312122
H        3.347919   -0.709414   -1.575659
H        2.293349    0.393141   -0.724651
H        1.951895   -2.153340    0.679560
H        1.767347   -2.449562   -1.097157
C        3.915508   -0.318507    0.504311
H        3.398757   -0.232329    1.469401
H        4.573011   -1.195698    0.579741
C        4.759750    0.936570    0.253635
H        4.095655    1.810649    0.183726
H        5.257964    0.851392   -0.722582
C        5.808605    1.179833    1.343897
H        6.509511    0.339118    1.413931
H        6.392445    2.084206    1.139738
H        5.337262    1.301303    2.326741

41
Pd-E-t_087, G=-1070.501396 a.u.
C       -3.879209   -0.436243    0.452571
C       -2.537550   -0.129839    0.195011
C       -2.095430    1.223023   -0.015116
C       -3.116138    2.223334    0.057019
C       -4.437289    1.890754    0.313711
C       -4.845993    0.562602    0.515968
H       -4.173034   -1.474203    0.605887
H       -2.853588    3.264682   -0.091464
H       -5.176481    2.688425    0.358783
H       -5.885233    0.321115    0.715838
C       -0.388049    2.853251   -0.470870
H        0.689028    2.893367   -0.662026
H       -0.890797    3.319013   -1.336617
H       -0.588913    3.496463    0.403937
C       -1.252839   -2.352673    1.666662
H       -0.499566   -3.145406    1.619608
H       -1.014138   -1.687302    2.500307
H       -2.237523   -2.801402    1.839881
N       -0.788279    1.476348   -0.261226
C       -1.725230   -2.624457   -1.173771
H       -0.972904   -3.417802   -1.225480
H       -2.699344   -3.066588   -0.935865
H       -1.787009   -2.131830   -2.147517
P       -1.244418   -1.378748    0.099582
Pd       0.577976   -0.146035   -0.324842
C        3.053081   -0.435418   -0.697299
C        2.069873   -1.557225   -0.423710
H        3.453235   -0.488846   -1.717645
H        2.499708    0.569880   -0.710995
H        2.240386   -2.079301    0.521984
H        1.950178   -2.269320   -1.243363
C        4.182485   -0.264758    0.331035
H        3.742563   -0.218363    1.336895
H        4.806941   -1.168828    0.307493
C        5.057779    0.971628    0.093672
H        4.426642    1.871827    0.119262
H        5.484349    0.925841   -0.918521
C        6.188106    1.112599    1.118746
H        6.857144    0.243626    1.093397
H        6.793629    2.004948    0.924327
H        5.790493    1.194947    2.137729

35
Pd-E-t_088, G=-1086.242793 a.u.
C        4.746629    0.766340    0.342370
C        5.271500   -0.528992    0.475970
C        4.550698   -1.703457    0.358802
C        3.441218    1.186557    0.177456
C        3.187534   -1.881349    0.077509
C        2.193033    0.475550    0.105815
C        2.124416   -0.986815   -0.093974
H        5.477606    1.572742    0.380980
H        6.340027   -0.610907    0.658056
H        5.114717   -2.628215    0.466976
H        3.343974    2.261970    0.088510
H        2.887510   -2.921327   -0.027693
S        0.604508   -1.697029   -0.533242
N        1.043589    1.149340    0.167176
C        1.063306    2.580639    0.455886
H        1.414789    3.170228   -0.404887
H        0.053593    2.907703    0.693881
H        1.709294    2.810679    1.314343
Pd      -0.749528    0.262952   -0.322142
C       -3.076942    0.667837   -0.594674
C       -2.156766    1.777466   -0.235655
H       -3.481938    0.757766   -1.608959
H       -2.438154   -0.339887   -0.727466
H       -2.264389    2.185330    0.771377
H       -1.986086    2.542424   -0.993570
C       -4.154920    0.276894    0.426212
H       -3.695240    0.218066    1.421364
H       -4.887029    1.095444    0.466167
C       -4.872284   -1.039958    0.106574
H       -4.134509   -1.854070    0.073233
H       -5.311217   -0.980479   -0.899588
C       -5.966454   -1.383884    1.122504
H       -6.738122   -0.604866    1.154779
H       -6.458266   -2.330009    0.870982
H       -5.551323   -1.482267    2.132916

37
Pd-E-t_089, G=-1087.433389 a.u.
C       -2.330443   -0.801830   -0.315750
C       -2.272289    0.624393   -0.233254
C       -3.427977    1.308166   -0.714849
C       -4.531822    0.621363   -1.205238
C       -4.561864   -0.775988   -1.266676
C       -3.441036   -1.476279   -0.824012
H       -3.448050    2.391219   -0.707447
H       -5.385670    1.194426   -1.560673
H       -5.424029   -1.302646   -1.663465
H       -3.415921   -2.562208   -0.877190
N       -1.189510    1.261390    0.302176
C       -1.212497    2.711587    0.344662
H       -2.106459    3.079100    0.873055
H       -0.341643    3.075856    0.890244
H       -1.205847    3.178572   -0.656198
S       -0.915700   -1.755337    0.225709
C       -1.367027   -2.133973    1.970991
H       -2.247241   -2.781050    1.980674
H       -0.520783   -2.657242    2.424941
H       -1.569181   -1.208400    2.512286
Pd       0.562157    0.217930    0.423504
C        2.951799    0.564302    0.599545
C        1.966844    1.690638    0.533684
H        3.449300    0.500233    1.574818
H        2.360119   -0.450765    0.591623
H        1.992062    2.299653   -0.371763
H        1.851085    2.288714    1.438750
C        3.950608    0.442460   -0.560246
H        3.404339    0.527441   -1.508868
H        4.628991    1.305466   -0.511638
C        4.766882   -0.855375   -0.545834
H        4.081519   -1.713692   -0.598295
H        5.295553   -0.942291    0.414169
C        5.776730   -0.938529   -1.695205
H        6.497490   -0.112909   -1.650610
H        6.341836   -1.876521   -1.660662
H        5.273641   -0.887701   -2.668430

37
Pd-E-t_090, G=-1149.221422 a.u.
C        2.344058   -1.109782   -0.039845
C        2.431605    0.266319    0.193025
C        3.702632    0.784312    0.486376
C        4.826744   -0.035062    0.542648
C        4.706726   -1.404538    0.304940
C        3.458327   -1.946326    0.011916
H        3.820610    1.846058    0.674678
H        5.794035    0.399916    0.772188
H        5.576537   -2.052029    0.346054
H        3.341772   -3.008148   -0.176310
N        1.267780    1.178455    0.144285
C        1.489669    2.219428   -0.912645
H        0.626447    2.885392   -0.940358
H        2.385414    2.812394   -0.698523
H        1.605909    1.729590   -1.880632
C        1.090035    1.837448    1.479915
H        0.229853    2.506269    1.432848
H        0.918148    1.072016    2.238209
H        1.976239    2.421306    1.751302
Cl       0.797327   -1.891031   -0.420149
Pd      -0.625098    0.186655   -0.331184
C       -2.950733    0.609307   -0.646426
C       -1.996246    1.695771   -0.327449
H       -3.316405    0.658373   -1.677666
H       -2.320838   -0.410235   -0.713866
H       -2.069385    2.143256    0.665214
H       -1.762457    2.410582   -1.117105
C       -4.055320    0.288580    0.372661
H       -3.620800    0.261656    1.380201
H       -4.760130    1.130373    0.355199
C       -4.801739   -1.019315    0.082826
H       -4.088416   -1.856615    0.104886
H       -5.209941   -0.986577   -0.936548
C       -5.933160   -1.284335    1.081200
H       -6.681485   -0.483945    1.054719
H       -6.443529   -2.224619    0.851014
H       -5.551660   -1.353632    2.106660

37
Pd-E-t_091, G=-788.860217 a.u.
C       -2.196656    1.206325   -0.140441
C       -2.435349   -0.128532    0.177193
C       -3.758319   -0.483577    0.476882
C       -4.775762    0.468914    0.452764
C       -4.492251    1.797861    0.128304
C       -3.184917    2.176300   -0.173347
H       -3.999979   -1.510362    0.731306
H       -5.791831    0.169844    0.688220
H       -5.283579    2.539951    0.109016
H       -2.922271    3.196845   -0.430364
N       -1.346098   -1.123736    0.197534
C       -1.622368   -2.208581   -0.798491
H       -0.795368   -2.920286   -0.784784
H       -2.549240   -2.737681   -0.550160
H       -1.713172   -1.770655   -1.793542
C       -1.215189   -1.714480    1.568333
H       -0.390769   -2.429347    1.568210
H       -1.011023   -0.918991    2.286425
H       -2.135376   -2.234702    1.857078
F       -0.910774    1.605279   -0.442950
Pd       0.539077   -0.177577   -0.326019
C        2.879571   -0.536462   -0.650993
C        1.943238   -1.627985   -0.273606
H        3.241314   -0.633137   -1.680268
H        2.236518    0.458935   -0.756342
H        2.036546   -2.031599    0.736587
H        1.722073   -2.385808   -1.026648
C        3.989562   -0.162908    0.344279
H        3.561528   -0.089171    1.352346
H        4.699227   -1.000576    0.363171
C        4.725720    1.133820   -0.014103
H        4.007049    1.966692   -0.028257
H        5.127353    1.053762   -1.033452
C        5.862046    1.454148    0.962230
H        6.615533    0.658197    0.969367
H        6.364553    2.385326    0.682975
H        5.487087    1.570892    1.985797

39
Pd-E-t_092, G=-802.923073 a.u.
C       -3.929335    2.338581   -0.278520
C       -2.753263    1.993181   -0.886308
C       -1.835109    0.905690   -0.631358
C       -4.611553    1.694877    0.790924
C       -2.153957   -0.252616    0.213709
C       -4.275689    0.511583    1.394727
C       -3.200552   -0.373154    1.092500
H       -4.396033    3.249051   -0.647048
H       -2.378674    2.655786   -1.662441
H       -5.505369    2.194556    1.154604
H       -4.932973    0.167058    2.188608
O       -0.710482    0.964402   -1.203058
N       -1.200891   -1.362427    0.046159
C       -1.564083   -2.123437   -1.199933
H       -1.568456   -1.448226   -2.056111
H       -0.821461   -2.905909   -1.364402
H       -2.555937   -2.577651   -1.081213
H       -3.235982   -1.291128    1.668898
C       -1.121350   -2.308364    1.190129
H       -0.302196   -3.001082    0.996682
H       -0.916034   -1.758065    2.109905
H       -2.042123   -2.894629    1.300913
Pd       0.734251   -0.452910   -0.401908
C        3.101759   -0.600328   -0.246786
C        2.216108   -1.628158    0.348351
H        3.644243   -0.962289   -1.126596
H        2.394317    0.214651   -0.779680
H        2.169884   -1.669206    1.438248
H        2.200640   -2.611790   -0.124275
C        3.978061    0.240983    0.692919
H        3.377264    0.564415    1.552753
H        4.757767   -0.424976    1.086151
C        4.625771    1.454331    0.014972
H        3.837747    2.115708   -0.374288
H        5.205063    1.117545   -0.855669
C        5.535157    2.243298    0.962422
H        6.354575    1.619368    1.337746
H        5.979128    3.103621    0.451854
H        4.977378    2.620007    1.828000

37
Pd-E-t_093, G=-764.456428 a.u.
C       -4.285168    1.959971    0.087361
C       -2.961347    2.235748   -0.222798
C       -1.966171    1.222502   -0.187867
C       -2.401447   -0.077486    0.179841
C       -3.736100   -0.348381    0.490645
C       -4.690037    0.666337    0.447689
H       -5.018926    2.762243    0.049497
H       -2.643765    3.236165   -0.502564
H       -4.040202   -1.355246    0.768646
H       -5.726882    0.453714    0.689823
O       -0.716134    1.487605   -0.482140
N       -1.373116   -1.148948    0.219292
C       -1.254877   -1.726526    1.586235
H       -2.196555   -2.203981    1.887840
H       -0.455834   -2.471616    1.597786
H       -1.020251   -0.926583    2.289738
C       -1.688173   -2.226484   -0.758577
H       -2.639337   -2.713003   -0.504869
H       -1.766726   -1.788850   -1.754661
H       -0.889664   -2.972204   -0.747260
Pd       0.470770   -0.220770   -0.323126
C        2.810762   -0.561244   -0.654898
C        1.907254   -1.681101   -0.258137
H        3.196049   -0.664687   -1.675718
H        2.155976    0.423494   -0.783652
H        2.064699   -2.085026    0.745093
H        1.751883   -2.464420   -1.002777
C        3.909359   -0.147662    0.334571
H        3.473036   -0.073725    1.339377
H        4.646991   -0.961416    0.372195
C        4.609929    1.167923   -0.025177
H        3.865538    1.976072   -0.057702
H        5.026837    1.092215   -1.039514
C        5.723876    1.538420    0.959414
H        6.501692    0.765452    0.989169
H        6.202974    2.482782    0.678809
H        5.330750    1.653716    1.976822

41
Pd-E-t_094, G=-804.121815 a.u.
C       -3.224858    1.966824    0.052464
C       -2.169644    1.054463   -0.017554
C       -2.399526   -0.314758    0.199181
C       -3.699518   -0.742731    0.483986
C       -4.756059    0.163388    0.555025
C       -4.514052    1.518016    0.338583
H       -3.053489    3.023036   -0.113180
H       -3.896342   -1.796365    0.653250
H       -5.757048   -0.190728    0.777583
H       -5.325964    2.236407    0.390465
C       -1.555018   -2.290405   -0.959555
H       -0.716714   -2.986844   -1.013579
H       -2.472367   -2.854489   -0.756786
H       -1.658808   -1.766714   -1.910944
C       -0.589640    2.833623   -0.541028
H        0.479017    2.888604   -0.742880
H       -1.151336    3.186937   -1.410376
H       -0.832839    3.429617    0.343167
N       -1.293071   -1.293935    0.127272
C       -1.140761   -2.001448    1.438146
H       -2.048833   -2.562543    1.685743
H       -0.303253   -2.697629    1.371072
H       -0.946837   -1.268498    2.222559
O       -0.870171    1.441566   -0.297707
Pd       0.558706   -0.273995   -0.316685
C        2.901237   -0.606885   -0.662803
C        1.967598   -1.726503   -0.372066
H        3.265024   -0.619182   -1.695757
H        2.252895    0.395089   -0.689063
H        2.070714   -2.209064    0.601869
H        1.760642   -2.427399   -1.182071
C        4.009979   -0.307743    0.357615
H        3.583028   -0.318914    1.368786
H        4.724553   -1.140026    0.308751
C        4.740482    1.016999    0.107209
H        4.017717    1.845206    0.161265
H        5.142172    1.023194   -0.915321
C        5.875421    1.263233    1.106464
H        6.632468    0.472794    1.048827
H        6.373996    2.216416    0.904719
H        5.500158    1.293465    2.136153

45
Pd-E-t_095, G=-1110.192596 a.u.
C        2.186509   -1.110579    0.035114
C        2.498871    0.249775    0.208691
C        3.828420    0.626575    0.462371
C        4.837693   -0.328502    0.543761
C        4.522577   -1.677701    0.370429
C        3.207615   -2.064840    0.118098
H        4.078724    1.675397    0.597832
H        5.860844   -0.024051    0.740435
H        5.300796   -2.432309    0.431336
H        2.983948   -3.118640   -0.013769
N        0.800620   -1.537649   -0.232669
P        1.168020    1.500132    0.099458
C        0.708752   -2.220115   -1.555340
H        1.309113   -3.138123   -1.583816
H       -0.335102   -2.482207   -1.747019
H        1.057997   -1.542675   -2.337072
C        0.313212   -2.444818    0.845647
H       -0.729427   -2.704882    0.644862
H        0.898966   -3.371268    0.896588
H        0.376575   -1.931029    1.806897
C        1.679359    2.704194   -1.194338
H        0.927069    3.495542   -1.267248
H        2.646924    3.156107   -0.951851
H        1.750829    2.199768   -2.161413
C        1.213972    2.459967    1.668373
H        2.195876    2.920295    1.820460
H        0.455527    3.247880    1.630407
H        0.991597    1.801174    2.511740
Pd      -0.647427    0.225760   -0.307045
C       -3.091583    0.501126   -0.686072
C       -2.123227    1.627216   -0.420431
H       -3.461982    0.527437   -1.717277
H       -2.521631   -0.504145   -0.670342
H       -2.261394    2.146773    0.530073
H       -1.961781    2.323102   -1.244816
C       -4.234618    0.331043    0.329582
H       -3.814234    0.311325    1.344366
H       -4.867510    1.226403    0.272379
C       -5.086846   -0.921229    0.091865
H       -4.445388   -1.813567    0.151042
H       -5.487887   -0.898505   -0.930773
C       -6.240047   -1.053659    1.092020
H       -6.919415   -0.195740    1.028986
H       -6.826787   -1.957234    0.897883
H       -5.869191   -1.110945    2.122366

39
Pd-E-t_096, G=-1125.889247 a.u.
C       -4.464775    1.931775    0.092212
C       -3.113110    2.029683   -0.131237
C       -2.044897    1.062090   -0.124191
C       -5.240299    0.789406    0.411279
C       -2.246758   -0.343369    0.153072
C       -4.776234   -0.492364    0.565561
C       -3.444013   -0.965755    0.445186
H       -5.014966    2.865982    0.011945
H       -2.761603    3.032095   -0.361129
H       -6.306621    0.950683    0.545633
H       -5.510481   -1.254715    0.811390
N       -1.056757   -1.242191    0.128046
C       -1.222496   -2.292733   -0.928575
H       -1.346124   -1.808914   -1.899026
H       -0.325093   -2.911101   -0.945889
H       -2.087095   -2.937555   -0.730522
H       -3.371364   -2.034625    0.621448
C       -0.856973   -1.877256    1.471175
H        0.037396   -2.498868    1.430494
H       -0.719651   -1.095664    2.220426
H       -1.707864   -2.508039    1.755086
S       -0.512995    1.725711   -0.474307
Pd       0.843183   -0.237200   -0.337395
C        3.165135   -0.607964   -0.612896
C        2.283282   -1.740012   -0.293875
H        3.539332   -0.626588   -1.641790
H        2.463831    0.399541   -0.704504
H        2.371912   -2.171718    0.704185
H        2.095135   -2.470999   -1.080478
C        4.228704   -0.185351    0.410198
H        3.785590   -0.192382    1.414293
H        5.003330   -0.963897    0.402107
C        4.864860    1.179945    0.122648
H        4.083979    1.954280    0.136607
H        5.282614    1.179170   -0.893539
C        5.962367    1.541812    1.128458
H        6.775560    0.806930    1.110794
H        6.394114    2.521353    0.900284
H        5.568102    1.580739    2.150835

37
Pd-E-t_097, G=-1087.442010 a.u.
C       -2.205310    1.152922   -0.083144
C       -2.422751   -0.208718    0.198963
C       -3.703355   -0.680696    0.514338
C       -4.793417    0.183659    0.558109
C       -4.594728    1.540416    0.281050
C       -3.326773    2.010738   -0.032470
H       -3.859426   -1.734298    0.729246
H       -5.780355   -0.196768    0.804286
H       -5.432866    2.232153    0.309984
H       -3.172995    3.064084   -0.247950
N       -1.289928   -1.171249    0.163889
C       -1.539873   -2.215744   -0.871006
H       -0.692547   -2.903202   -0.899912
H       -2.453775   -2.781056   -0.646945
H       -1.648749   -1.729979   -1.841847
C       -1.118697   -1.808695    1.501148
H       -0.272348   -2.496880    1.465163
H       -0.924315   -1.029676    2.239868
H       -2.020154   -2.363321    1.792047
S       -0.625554    1.823486   -0.490615
Pd       0.587237   -0.226776   -0.334567
C        2.892092   -0.661132   -0.634303
C        1.987151   -1.779834   -0.291756
H        3.279396   -0.715308   -1.657773
H        2.240230    0.360621   -0.740793
H        2.106413   -2.212267    0.703360
H        1.805784   -2.523849   -1.068231
C        3.976479   -0.271948    0.380006
H        3.531599   -0.248710    1.383247
H        4.725730   -1.075889    0.386382
C        4.660653    1.067876    0.083731
H        3.905757    1.866469    0.084535
H        5.083868    1.043725   -0.930568
C        5.764435    1.406972    1.090753
H        6.552454    0.643778    1.089907
H        6.232139    2.369418    0.856285
H        5.364160    1.470745    2.109891

41
Pd-E-t_098, G=-1127.111561 a.u.
C        2.263673    0.938055   -0.281107
C        2.376657   -0.460190   -0.245613
C        3.635730   -1.037829   -0.459509
C        4.756448   -0.247051   -0.702295
C        4.636649    1.142533   -0.748213
C        3.390836    1.728579   -0.547630
H        3.752700   -2.116153   -0.438706
H        5.719716   -0.720592   -0.863952
H        5.502745    1.764591   -0.950232
H        3.281380    2.807462   -0.604664
N        1.209898   -1.341730   -0.003705
C        1.441502   -2.168239    1.223525
H        0.571334   -2.803622    1.391818
H        2.327061   -2.803579    1.110398
H        1.582265   -1.508057    2.080798
C        1.003699   -2.238822   -1.186569
H        0.140141   -2.877943   -0.999550
H        0.822443   -1.628785   -2.072875
H        1.881502   -2.871551   -1.358748
S        0.690622    1.777249   -0.048997
C        0.919517    2.547672    1.607969
H        1.734122    3.272719    1.556833
H       -0.013404    3.067796    1.838691
H        1.126052    1.791979    2.367019
Pd      -0.652772   -0.235882    0.293340
C       -2.973844   -0.586526    0.688413
C       -2.049964   -1.731217    0.574696
H       -3.336615   -0.428960    1.709728
H       -2.315423    0.429654    0.568375
H       -2.137761   -2.350429   -0.319133
H       -1.827170   -2.292060    1.482454
C       -4.070883   -0.419704   -0.373421
H       -3.640083   -0.594339   -1.367674
H       -4.803279   -1.219859   -0.202487
C       -4.773645    0.942541   -0.333388
H       -4.034095    1.737510   -0.510723
H       -5.177796    1.113364    0.673953
C       -5.901300    1.054291   -1.364483
H       -6.674790    0.297510   -1.190172
H       -6.380277    2.037111   -1.314703
H       -5.522940    0.918359   -2.384451

31
Pd-E-t_099, G=-1128.610205 a.u.
C       -4.230819    2.118049   -0.179502
C       -5.203228    1.152841    0.202144
C       -4.995800   -0.169752    0.501831
C       -2.877889    1.984827   -0.342876
C       -3.770539   -0.889014    0.503515
C       -1.992441    0.847963   -0.188615
C       -2.503379   -0.458602    0.211972
H       -4.622178    3.114288   -0.370946
H       -6.227198    1.511773    0.261170
H       -5.867683   -0.757411    0.774797
H       -2.325173    2.870965   -0.644181
H       -3.859441   -1.937165    0.777922
O       -0.769949    1.043228   -0.416054
Cl      -1.255982   -1.731448    0.348338
Pd       0.793835   -0.466983   -0.277241
C        3.151225   -0.565488   -0.600373
C        2.380098   -1.753580   -0.203284
H        3.504660   -0.607595   -1.635962
H        2.343912    0.339232   -0.718607
H        2.497798   -2.117679    0.818839
H        2.219796   -2.537766   -0.944194
C        4.187095    0.008206    0.377438
H        3.765670    0.011475    1.390565
H        5.032366   -0.692990    0.388960
C        4.681483    1.410489    0.002656
H        3.829167    2.105737   -0.002878
H        5.075677    1.394817   -1.022654
C        5.759716    1.927995    0.960043
H        6.639595    1.274385    0.958157
H        6.089401    2.930470    0.670150
H        5.385397    1.983858    1.988960

31
Pd-E-t_100, G=-768.245376 a.u.
C       -4.396041    1.817457   -0.150939
C       -5.257486    0.770048    0.278996
C       -4.920527   -0.522398    0.599728
C       -3.039159    1.823101   -0.355806
C       -3.632402   -1.118317    0.577834
C       -2.058567    0.776998   -0.202254
C       -2.441254   -0.552426    0.236806
H       -4.893293    2.764109   -0.348559
H       -6.308802    1.031841    0.361254
H       -5.726626   -1.181073    0.909574
H       -2.587858    2.753434   -0.690922
H       -3.572380   -2.164260    0.869114
O       -0.849393    1.033562   -0.457105
F       -1.361861   -1.405653    0.319553
Pd       0.718849   -0.465944   -0.270667
C        3.059475   -0.721366   -0.547851
C        2.227571   -1.841684   -0.114672
H        3.411242   -0.807838   -1.581056
H        2.269087    0.224474   -0.718938
H        2.293946   -2.161718    0.926863
H        2.012367   -2.640845   -0.825542
C        4.096694   -0.128213    0.413826
H        3.672091   -0.084687    1.424436
H        4.929569   -0.843714    0.450690
C        4.617108    1.251719   -0.006821
H        3.777402    1.961427   -0.037424
H        5.013051    1.194383   -1.029918
C        5.702453    1.780728    0.935996
H        6.570567    1.111966    0.957725
H        6.050227    2.766983    0.613770
H        5.327054    1.877444    1.961426

35
Pd-E-t_101, G=-783.508263 a.u.
C       -4.208820    2.134957   -0.074055
C       -5.121788    1.110312    0.277925
C       -4.831424   -0.212130    0.507874
C       -2.851971    2.067344   -0.267472
C       -3.580017   -0.878565    0.455027
C       -1.923858    0.971168   -0.182229
C       -2.325570   -0.397584    0.163381
H       -4.646232    3.120975   -0.211823
H       -6.162129    1.407622    0.375104
H       -5.668582   -0.853937    0.768838
H       -2.344023    2.989638   -0.536781
H       -3.646484   -1.935755    0.684662
O       -1.233901   -1.244948    0.172381
O       -0.708580    1.226414   -0.421509
C       -1.397673   -2.647819    0.482837
H       -1.789871   -2.765780    1.496633
H       -2.056323   -3.121079   -0.250466
H       -0.400848   -3.077923    0.418372
Pd       0.753367   -0.343158   -0.323111
C        3.083023   -0.589086   -0.615831
C        2.247562   -1.741797   -0.264934
H        3.442826   -0.607487   -1.649621
H        2.311521    0.372009   -0.721979
H        2.339241   -2.142629    0.746354
H        2.059335   -2.492668   -1.033724
C        4.125474   -0.080462    0.388202
H        3.696143   -0.101151    1.397705
H        4.948934   -0.807500    0.379384
C        4.666206    1.318606    0.068825
H        3.835965    2.039798    0.083471
H        5.067984    1.328201   -0.953615
C        5.752164    1.766684    1.052096
H        6.611570    1.086610    1.032116
H        6.114714    2.768472    0.801890
H        5.371355    1.796362    2.079734

33
Pd-E-t_102, G=-1010.977664 a.u.
C        4.409951   -2.051537    0.125817
C        3.098850   -2.324586   -0.119768
C        2.122432   -1.259400   -0.113411
C        2.617409    0.124779    0.171088
C        4.015670    0.342306    0.422008
C        4.878588   -0.711327    0.399207
H        5.136605   -2.858976    0.118601
H        2.740782   -3.327467   -0.325723
H        4.376517    1.345073    0.627785
H        5.935892   -0.554984    0.587421
O        0.906403   -1.490160   -0.338577
C        1.993381    2.978759    0.497922
H        2.713084    3.285588   -0.269267
H        1.149769    3.672806    0.490936
H        2.476892    3.015112    1.480384
P        1.376472    1.287661    0.152003
Pd      -0.545244    0.205026   -0.320532
C       -2.967543    0.444936   -0.673941
C       -2.045570    1.581966   -0.357900
H       -3.341355    0.503607   -1.702326
H       -2.346953   -0.539905   -0.724312
H       -2.157067    2.040691    0.626321
H       -1.861403    2.309670   -1.149114
C       -4.082821    0.152065    0.346607
H       -3.645969    0.099867    1.352675
H       -4.764725    1.012399    0.344024
C       -4.863729   -1.132489    0.044285
H       -4.172077   -1.987677    0.049334
H       -5.277268   -1.075180   -0.971860
C       -5.995734   -1.382325    1.046081
H       -6.722869   -0.562142    1.036457
H       -6.532345   -2.305436    0.805785
H       -5.609878   -1.476738    2.067948

39
Pd-E-t_103, G=-1089.578949 a.u.
C       -4.122059    2.516542   -0.038554
C       -2.773133    2.396529   -0.219946
C       -1.898254    1.237445   -0.159860
C       -5.090917    1.517098    0.270257
C       -2.366102   -0.119814    0.132500
C       -4.880960    0.176504    0.459273
C       -3.649335   -0.537637    0.392731
H       -4.518715    3.523490   -0.145004
H       -2.219496    3.302911   -0.451567
H       -6.115035    1.868992    0.365160
H       -5.753410   -0.429380    0.688986
O       -0.674543    1.462949   -0.379109
C       -1.523162   -2.683515   -1.067717
H       -1.584638   -2.249451   -2.069194
H       -0.767628   -3.475312   -1.079532
H       -2.489868   -3.124043   -0.801866
H       -3.768462   -1.603103    0.585365
C       -1.097376   -2.217313    1.780323
H       -0.333157   -2.999653    1.823037
H       -0.891863   -1.489920    2.570119
H       -2.077799   -2.673940    1.952106
P       -1.004034   -1.392367    0.137316
Pd       0.815295   -0.139556   -0.341558
C        3.260792   -0.284424   -0.682933
C        2.364132   -1.451632   -0.360342
H        3.652500   -0.351027   -1.704298
H        2.624080    0.678545   -0.746212
H        2.517271   -1.906310    0.620686
H        2.245340   -2.200452   -1.144861
C        4.365180    0.031130    0.340772
H        3.919664    0.089562    1.343110
H        5.059231   -0.819600    0.356205
C        5.133958    1.322034    0.034506
H        4.431357    2.168230    0.021043
H        5.560045    1.259299   -0.976277
C        6.251156    1.599785    1.045562
H        6.988780    0.788823    1.054690
H        6.779379    2.527092    0.801674
H        5.852202    1.700354    2.061997

29
Pd-E-t_104, G=-1027.922638 a.u.
C       -2.278381    1.003751   -0.154952
C       -2.631868   -0.419924    0.247856
C       -3.995225   -0.731204    0.540575
C       -4.944897    0.246538    0.453861
C       -4.620684    1.610850    0.070392
C       -3.350919    1.983821   -0.222502
H       -4.255490   -1.744600    0.828383
H       -5.980643    0.008092    0.676591
H       -5.427590    2.335856    0.022408
H       -3.082493    2.994272   -0.511263
O       -1.103551    1.304954   -0.415167
S       -1.422975   -1.569078    0.335922
Pd       0.453664   -0.311551   -0.279981
C        2.850576   -0.569541   -0.617746
C        1.948946   -1.682124   -0.202339
H        3.216568   -0.699476   -1.642239
H        2.195383    0.398453   -0.749703
H        2.052768   -2.050976    0.819943
H        1.748831   -2.471902   -0.927735
C        3.958149   -0.153383    0.366297
H        3.526355   -0.039452    1.369171
H        4.671260   -0.986129    0.423449
C        4.688791    1.130720   -0.043878
H        3.966238    1.958470   -0.096694
H        5.095046    1.009484   -1.057315
C        5.819711    1.497787    0.922395
H        6.576796    0.706429    0.966542
H        6.319216    2.418658    0.605795
H        5.440043    1.656018    1.938641

31
Pd-E-t_105, G=-1066.861648 a.u.
C       -4.368577    1.979677   -0.090764
C       -5.255686    0.960346    0.297168
C       -4.926629   -0.356696    0.567871
C       -3.004890    1.929111   -0.291722
C       -3.673742   -0.989482    0.526935
C       -2.052683    0.861608   -0.179877
C       -2.398064   -0.516921    0.211851
H       -4.821171    2.955449   -0.258565
H       -6.302580    1.237131    0.393131
H       -5.751305   -1.005971    0.855562
H       -2.523017    2.855893   -0.593872
H       -3.697760   -2.045656    0.789186
O       -0.844884    1.161003   -0.442860
S       -1.100367   -1.687744    0.295634
Pd       0.675163   -0.351067   -0.308074
C        3.117740   -0.484329   -0.628346
C        2.233157   -1.638882   -0.231645
H        3.541425   -0.618003   -1.631150
H        2.456993    0.452926   -0.779025
H        2.392660   -2.028309    0.776302
H        2.131259   -2.439800   -0.965719
C        4.191243   -0.067452    0.388285
H        3.721882    0.043150    1.375051
H        4.913560   -0.890814    0.477703
C        4.927454    1.225259    0.017092
H        4.198597    2.044124   -0.068429
H        5.380395    1.112984   -0.978283
C        6.010066    1.609243    1.031195
H        6.772916    0.825278    1.113225
H        6.515683    2.537101    0.741325
H        5.581587    1.760586    2.029458

35
Pd-E-t_106, G=-1106.505605 a.u.
C       -4.088230    2.303881   -0.408152
C       -4.968036    1.554358    0.425922
C       -4.721927    0.352467    1.036702
C       -2.792631    2.049660   -0.762640
C       -3.538411   -0.436954    0.977175
C       -1.896547    0.962406   -0.409045
C       -2.340393   -0.211734    0.343259
H       -4.508774    3.221734   -0.812126
H       -5.950305    1.991347    0.585848
H       -5.524186   -0.069120    1.636004
H       -2.300335    2.776050   -1.404347
H       -3.601581   -1.371285    1.532017
O       -0.704676    1.071173   -0.803275
S       -1.112300   -1.546000    0.534672
C       -1.609427   -2.669253   -0.842782
H       -1.583726   -2.147604   -1.799980
H       -0.890628   -3.491732   -0.843083
H       -2.609133   -3.056340   -0.634513
Pd       0.798154   -0.417353   -0.260694
C        3.200787   -0.555053   -0.395345
C        2.362851   -1.636180    0.192296
H        3.658439   -0.852490   -1.345253
H        2.473947    0.298188   -0.778689
H        2.430035   -1.782189    1.271632
H        2.289841   -2.571796   -0.364040
C        4.182851    0.172160    0.537246
H        3.665332    0.438475    1.468059
H        4.967161   -0.546900    0.808379
C        4.816693    1.419961   -0.089040
H        4.023953    2.134383   -0.355724
H        5.312030    1.142491   -1.029654
C        5.826491    2.098838    0.841930
H        6.650460    1.421761    1.095404
H        6.258733    2.986505    0.369405
H        5.353452    2.416039    1.778843

29
Pd-E-t_107, G=-1090.158158 a.u.
C       -2.573666    0.747944    0.017950
C       -2.370869   -0.635847    0.216453
C       -3.541113   -1.369704    0.544466
C       -4.782003   -0.758343    0.657167
C       -4.931714    0.619396    0.450338
C       -3.809299    1.378234    0.126601
H       -3.421359   -2.437196    0.704004
H       -5.648970   -1.363588    0.910428
H       -5.902933    1.095956    0.538905
H       -3.885696    2.448253   -0.041074
O       -1.219027   -1.269638    0.122233
Cl      -1.149722    1.752254   -0.400355
Pd       0.466856   -0.237291   -0.339180
C        2.796744   -0.722307   -0.627209
C        1.775132   -1.761845   -0.301741
H        3.203241   -0.835862   -1.638651
H        2.238286    0.312021   -0.738117
H        1.816519   -2.202206    0.695535
H        1.524290   -2.484062   -1.078634
C        3.892689   -0.461670    0.415718
H        3.428200   -0.375757    1.406559
H        4.539626   -1.349006    0.448403
C        4.738930    0.783628    0.126387
H        4.084066    1.666622    0.098959
H        5.182006    0.698135   -0.875882
C        5.848411    1.002820    1.160016
H        6.540318    0.152260    1.185856
H        6.432208    1.900584    0.929673
H        5.432862    1.124194    2.167601

29
Pd-E-t_108, G=-729.791154 a.u.
C       -2.462898    0.850982   -0.125402
C       -2.426670   -0.501027    0.258279
C       -3.672138   -1.045934    0.645201
C       -4.832408   -0.274606    0.636238
C       -4.809986    1.068394    0.244319
C       -3.595554    1.640975   -0.144862
H       -3.689934   -2.088266    0.949403
H       -5.771067   -0.730649    0.940870
H       -5.717773    1.663311    0.239765
H       -3.519686    2.677790   -0.458393
O       -1.323123   -1.237279    0.267216
F       -1.247584    1.423385   -0.515039
Pd       0.353110   -0.266291   -0.314774
C        2.710674   -0.678872   -0.587373
C        1.717749   -1.710859   -0.143289
H        3.118107   -0.894242   -1.581871
H        2.126570    0.313441   -0.799783
H        1.791481   -2.049199    0.891762
H        1.494452   -2.521893   -0.837226
C        3.805866   -0.290821    0.415910
H        3.343662   -0.106452    1.394429
H        4.467704   -1.158837    0.540793
C        4.630265    0.929990   -0.009363
H        3.960526    1.794003   -0.128932
H        5.072207    0.744555   -0.998527
C        5.738371    1.277358    0.990022
H        6.444651    0.446096    1.104095
H        6.306355    2.154751    0.662233
H        5.323303    1.499276    1.980539

33
Pd-E-t_109, G=-745.033743 a.u.
C        3.021215   -2.105542   -0.217079
C        2.028607   -1.101341   -0.175770
C        2.477111    0.193756    0.198087
C        3.798850    0.483622    0.506445
C        4.752773   -0.540989    0.452223
C        4.352117   -1.828266    0.090315
H        2.705163   -3.105402   -0.500337
H        4.102129    1.486817    0.787701
H        5.789443   -0.324325    0.691242
H        5.085869   -2.629639    0.045656
O        0.768724   -1.351843   -0.466494
O        1.445344    1.164131    0.230056
C        1.779987    2.514763    0.539968
H        0.851925    3.082687    0.487794
H        2.201010    2.580724    1.549598
H        2.499722    2.905519   -0.188267
Pd      -0.451599    0.328362   -0.313276
C       -2.760753    0.654809   -0.627702
C       -1.899352    1.790203   -0.243074
H       -3.139040    0.719684   -1.653508
H       -2.044683   -0.327028   -0.762336
H       -2.027279    2.184412    0.766950
H       -1.722374    2.560912   -0.994590
C       -3.827499    0.174636    0.364483
H       -3.392434    0.151816    1.371720
H       -4.622735    0.933073    0.381378
C       -4.427423   -1.194657    0.023821
H       -3.626325   -1.946949    0.013890
H       -4.839206   -1.168189   -0.994995
C       -5.520756   -1.624351    1.007281
H       -6.352760   -0.909548    1.014968
H       -5.927063   -2.606203    0.741655
H       -5.129611   -1.691177    2.029663

37
Pd-E-t_110, G=-1051.115268 a.u.
C       -4.333163    2.183637    0.142898
C       -2.996524    2.421785   -0.127447
C       -2.043183    1.362559   -0.125405
C       -2.545080    0.054953    0.169138
C       -3.907389   -0.164685    0.440881
C       -4.809452    0.890093    0.430758
H       -5.031689    3.017900    0.132242
H       -2.635895    3.422139   -0.348808
H       -4.260532   -1.171362    0.661693
H       -5.861327    0.721235    0.640595
O       -0.784195    1.600774   -0.382563
C       -1.326411   -2.117587    1.777432
H       -2.322018   -2.531098    1.974540
H       -0.593561   -2.930631    1.779944
H       -1.072036   -1.409976    2.570645
C       -1.807114   -2.548983   -1.040507
H       -2.791664   -2.950703   -0.775251
H       -1.858116   -2.116226   -2.042880
H       -1.075997   -3.363584   -1.043363
P       -1.292759   -1.241091    0.154524
Pd       0.541887   -0.052235   -0.344156
C        3.037685   -0.332862   -0.707908
C        2.044562   -1.432543   -0.370614
H        3.441478   -0.455987   -1.720752
H        2.493297    0.667527   -0.783959
H        2.210392   -1.901559    0.603495
H        1.919415   -2.190513   -1.147478
C        4.165322   -0.115660    0.313843
H        3.722324   -0.000368    1.312860
H        4.777829   -1.027501    0.349772
C        5.056991    1.092484    0.003283
H        4.436880    1.999749   -0.031442
H        5.487358    0.977266   -1.001711
C        6.184435    1.283546    1.023366
H        6.842436    0.406412    1.056701
H        6.802037    2.154100    0.775737
H        5.783432    1.435741    2.032925

31
Pd-E-t_111, G=-1066.849406 a.u.
C       -4.709630    1.322605    0.207053
C       -5.301086    0.107229    0.527710
C       -4.646139   -1.123653    0.654183
C       -3.369040    1.619247   -0.060277
C       -3.304586   -1.426435    0.498415
C       -2.211139    0.824766   -0.094982
C       -2.172513   -0.622870    0.168535
H       -5.380516    2.178031    0.153228
H       -6.374910    0.110105    0.697011
H       -5.278992   -1.970811    0.912730
H       -3.177872    2.665956   -0.286090
H       -3.023189   -2.466032    0.648127
O       -1.060242   -1.261263    0.110370
S       -0.721315    1.624841   -0.479769
Pd       0.714388   -0.313322   -0.345370
C        3.009961   -0.788547   -0.585209
C        2.062942   -1.872390   -0.262795
H        3.423150   -0.857859   -1.597393
H        2.376538    0.248492   -0.718647
H        2.104887   -2.292949    0.742287
H        1.840483   -2.603624   -1.039016
C        4.070124   -0.416465    0.459500
H        3.596593   -0.382110    1.448949
H        4.803551   -1.234204    0.489727
C        4.788264    0.908819    0.178847
H        4.048935    1.721812    0.155685
H        5.239468    0.873517   -0.822972
C        5.869132    1.230301    1.215988
H        6.642091    0.452322    1.239130
H        6.361589    2.183011    0.992554
H        5.441571    1.304159    2.223242

33
Pd-E-t_112, G=-1068.043452 a.u.
C       -2.520524    0.002253    0.371132
C       -2.010646    1.145335   -0.310083
C       -2.942534    2.202775   -0.515615
C       -4.247916    2.117182   -0.058584
C       -4.713322    0.983221    0.630181
C       -3.835747   -0.072336    0.847604
H       -2.585817    3.084956   -1.039410
H       -4.924213    2.951565   -0.231820
H       -5.734927    0.933879    0.994094
H       -4.162410   -0.958536    1.387973
O       -0.777083    1.248718   -0.725466
S       -1.396850   -1.372890    0.638637
C       -1.890422   -2.542663   -0.699162
H       -1.187861   -3.379757   -0.686028
H       -2.899268   -2.902767   -0.482898
H       -1.867527   -2.041064   -1.667223
Pd       0.510694   -0.341976   -0.226147
C        2.914004   -0.633936   -0.471528
C        2.018494   -1.671722    0.136624
H        3.339112   -0.958097   -1.428841
H        2.254496    0.268000   -0.821995
H        2.157843   -1.854290    1.204137
H        1.899457   -2.598104   -0.428979
C        3.976823   -0.008838    0.444480
H        3.501871    0.287231    1.389209
H        4.708231   -0.790146    0.693714
C        4.697620    1.195160   -0.173312
H        3.959069    1.972143   -0.416917
H        5.154699    0.895291   -1.127061
C        5.772580    1.782593    0.747020
H        6.544488    1.039319    0.981471
H        6.267534    2.641536    0.280773
H        5.339108    2.122081    1.695543

33
Pd-E-t_113, G=-1129.800829 a.u.
C        4.598775   -0.170406    1.221065
C        3.574973    0.742924    0.958464
C        2.451065    0.340087    0.235518
C        2.372060   -0.987517   -0.202865
C        3.385894   -1.901517    0.058313
C        4.510100   -1.486990    0.774114
H        5.466105    0.158849    1.783995
H        3.660073    1.759128    1.323730
H        3.294035   -2.922372   -0.296833
H        5.305333   -2.195352    0.980428
O        1.402452    1.205124   -0.068974
C        1.640298    2.627234    0.065847
H        0.803225    3.118381   -0.426633
H        1.676182    2.908688    1.121714
H        2.573474    2.889132   -0.438168
Cl       0.958835   -1.543672   -1.121304
Pd      -0.612952    0.376966   -0.447306
C       -2.944604    0.796551   -0.325016
C       -1.966404    1.809693    0.092261
H       -3.449850    1.046443   -1.263974
H       -2.291301   -0.158506   -0.727926
H       -1.859004    2.008612    1.159807
H       -1.817064    2.678895   -0.549704
C       -3.870578    0.172690    0.728448
H       -3.294912   -0.038487    1.638274
H       -4.608304    0.942660    0.991461
C       -4.590594   -1.092931    0.246820
H       -3.843903   -1.858630   -0.010852
H       -5.138970   -0.869557   -0.678420
C       -5.557238   -1.652106    1.295529
H       -6.337712   -0.924063    1.544520
H       -6.051076   -2.555725    0.925557
H       -5.032844   -1.913344    2.222047

33
Pd-E-t_114, G=-769.437078 a.u.
C        4.866464   -0.294300    0.473518
C        3.835356    0.651168    0.493829
C        2.533085    0.253861    0.191551
C        2.307509   -1.086902   -0.122993
C        3.310907   -2.034390   -0.148438
C        4.613039   -1.627501    0.155910
H        5.875556    0.026510    0.710312
H        4.059668    1.680735    0.743873
H        3.069200   -3.061213   -0.401396
H        5.418997   -2.353184    0.142621
O        1.432681    1.109949    0.182140
F        1.015375   -1.479108   -0.423179
C        1.662850    2.502732    0.497439
H        0.692582    2.990450    0.432324
H        2.059925    2.592714    1.511881
H        2.351365    2.939038   -0.230894
Pd      -0.529966    0.251500   -0.328302
C       -2.854982    0.624452   -0.626682
C       -1.931270    1.714335   -0.266813
H       -3.214034    0.690499   -1.659071
H       -2.167926   -0.372578   -0.734657
H       -1.985804    2.110930    0.749039
H       -1.683336    2.454774   -1.029087
C       -3.938811    0.207287    0.377902
H       -3.506958    0.176613    1.386089
H       -4.690177    1.008337    0.378702
C       -4.607246   -1.131882    0.043181
H       -3.847168   -1.927212    0.048095
H       -5.009433   -1.092398   -0.978239
C       -5.728501   -1.488078    1.024404
H       -6.521562   -0.731712    1.012911
H       -6.181674   -2.449174    0.763320
H       -5.350989   -1.564427    2.050700

41
Pd-E-t_115, G=-1090.759460 a.u.
C        3.662046   -1.348189   -0.496861
C        2.433975   -0.736972   -0.234828
C        2.343050    0.660359   -0.089213
C        3.514795    1.421589   -0.214127
C        4.745028    0.822868   -0.475577
C        4.810169   -0.562229   -0.615454
H        3.746571   -2.421031   -0.610824
H        3.463661    2.501541   -0.104639
H        5.639822    1.429495   -0.568447
H        5.759827   -1.047355   -0.819170
C        0.490542    2.704791   -1.065722
H       -0.437907    3.253625   -0.878742
H        1.321879    3.416557   -1.091501
H        0.413394    2.211084   -2.038307
C        1.350848   -2.918763   -0.254972
H        0.341322   -3.299748   -0.122690
H        1.716516   -3.171857   -1.253923
H        2.009308   -3.333566    0.513181
C        0.968667    2.434846    1.788917
H        1.785419    3.154695    1.674358
H        0.046749    2.979735    2.015611
H        1.194283    1.769569    2.626853
O        1.257946   -1.484678   -0.108537
P        0.722945    1.440559    0.255986
Pd      -0.690916   -0.471127    0.319370
C       -2.991915   -0.921947    0.657410
C       -2.113427   -2.045121    0.431377
H       -3.320451   -0.804275    1.694360
H       -2.227464    0.154424    0.645316
H       -2.152928   -2.546249   -0.535797
H       -1.832868   -2.670353    1.278073
C       -4.051321   -0.545941   -0.380836
H       -3.637247   -0.680163   -1.387808
H       -4.859248   -1.282775   -0.272212
C       -4.623969    0.867955   -0.222109
H       -3.813668    1.602309   -0.340634
H       -5.008798    0.991752    0.799473
C       -5.737884    1.166594   -1.230602
H       -6.578280    0.473442   -1.110374
H       -6.123123    2.182257   -1.097343
H       -5.375967    1.078752   -2.261743

35
Pd-E-t_116, G=-1106.477268 a.u.
C        4.512009   -1.803387    0.094682
C        5.228665   -0.722979    0.648498
C        4.733562    0.534765    0.910928
C        3.182005   -1.878624   -0.264482
C        3.438701    1.046701    0.674144
C        2.108868   -0.935345   -0.219990
C        2.299456    0.452379    0.157933
H        5.079675   -2.718034   -0.057381
H        6.272752   -0.903011    0.888779
H        5.426371    1.248845    1.347903
H        2.868114   -2.846058   -0.647482
H        3.338108    2.086841    0.958596
O        1.175435    1.235447   -0.013234
C        1.263849    2.678247    0.110432
H        1.403520    2.963209    1.156661
H        2.076685    3.057247   -0.513886
H        0.311705    3.056406   -0.252595
S        0.582496   -1.568454   -0.669701
Pd      -0.854713    0.341642   -0.384925
C       -3.182082    0.727148   -0.485085
C       -2.303002    1.840524   -0.167530
H       -3.605292    0.767398   -1.493740
H       -2.427175   -0.279678   -0.685276
H       -2.288437    2.206528    0.859576
H       -2.130748    2.597173   -0.933289
C       -4.151045    0.190442    0.573871
H       -3.652102    0.183052    1.550879
H       -4.969383    0.920444    0.641795
C       -4.722537   -1.196986    0.256571
H       -3.898835   -1.923002    0.196431
H       -5.193406   -1.177729   -0.735852
C       -5.742112   -1.663867    1.300265
H       -6.595855   -0.978671    1.356386
H       -6.128231   -2.656902    1.050404
H       -5.292096   -1.721997    2.298292

33
Pd-E-t_117, G=-1068.023534 a.u.
C        4.845936   -0.037697    0.570261
C        3.749715    0.827765    0.525461
C        2.487501    0.328202    0.206655
C        2.271367   -1.035239   -0.075942
C        3.397779   -1.876200   -0.021322
C        4.664926   -1.392340    0.295441
H        5.827406    0.355078    0.818866
H        3.898190    1.879356    0.740462
H        3.254908   -2.931287   -0.235898
H        5.509239   -2.075712    0.326884
O        1.359828    1.169925    0.152079
C        1.542976    2.563870    0.418121
H        0.562255    3.023802    0.317157
H        1.921359    2.712061    1.435310
H        2.237321    3.002418   -0.306644
S        0.688991   -1.715270   -0.485671
Pd      -0.572311    0.308507   -0.338339
C       -2.853402    0.755377   -0.609423
C       -1.975399    1.876759   -0.284619
H       -3.234524    0.770548   -1.635604
H       -2.144711   -0.285109   -0.726630
H       -2.049042    2.298289    0.718437
H       -1.762681    2.602589   -1.069009
C       -3.904164    0.310350    0.414070
H       -3.456711    0.332434    1.415635
H       -4.701864    1.066559    0.406898
C       -4.505075   -1.073495    0.140183
H       -3.703328   -1.824435    0.157666
H       -4.926278   -1.092997   -0.874977
C       -5.589025   -1.458262    1.152140
H       -6.421817   -0.744453    1.135226
H       -5.996540   -2.451446    0.935016
H       -5.188188   -1.478648    2.172733

37
Pd-E-t_118, G=-1107.692948 a.u.
C       -4.508296    0.242432   -1.407968
C       -3.494973    1.078583   -0.930040
C       -2.368690    0.519650   -0.326865
C       -2.254152   -0.876947   -0.203459
C       -3.272087   -1.697243   -0.699605
C       -4.404035   -1.142073   -1.296226
H       -5.378748    0.689064   -1.878332
H       -3.596486    2.150722   -1.042855
H       -3.166504   -2.774937   -0.619062
H       -5.188634   -1.787069   -1.677471
O       -1.326752    1.302514    0.171693
C       -1.511764    2.735131    0.218825
H       -0.655344    3.128691    0.762406
H       -1.539942    3.150026   -0.792660
H       -2.433056    2.969362    0.758129
S       -0.810494   -1.648692    0.538116
C       -1.310455   -1.768353    2.307727
H       -0.466087   -2.209480    2.843090
H       -1.542128   -0.783775    2.716364
H       -2.176463   -2.428856    2.383576
Pd       0.654776    0.341785    0.419066
C        2.984401    0.754599    0.460081
C        2.053186    1.866990    0.290512
H        3.464394    0.729623    1.443851
H        2.281473   -0.272794    0.601234
H        1.980134    2.329416   -0.694585
H        1.899956    2.545837    1.129764
C        3.917551    0.365557   -0.692971
H        3.365980    0.420107   -1.639797
H        4.696977    1.138403   -0.736040
C        4.566551   -1.014750   -0.533001
H        3.780045   -1.782840   -0.495909
H        5.091652   -1.059964    0.430976
C        5.544803   -1.337923   -1.666814
H        6.363088   -0.609752   -1.705068
H        5.987562   -2.329014   -1.528221
H        5.042103   -1.329866   -2.640984

37
Pd-E-t_119, G=-1435.881645 a.u.
C        4.966735   -0.201246    0.495371
C        3.860209    0.641872    0.426885
C        2.570742    0.137970    0.175296
C        2.450549   -1.246345   -0.002751
C        3.541301   -2.108610    0.061159
C        4.805915   -1.575786    0.312433
H        5.950290    0.213689    0.690721
H        4.001328    1.709416    0.571298
H        3.405340   -3.174946   -0.082647
H        5.662534   -2.240453    0.364040
P        1.136437    1.281976    0.093009
C        1.574105    2.534899   -1.180687
H        0.781386    3.287555   -1.231173
H        2.519019    3.031828   -0.938572
H        1.661808    2.051950   -2.157481
C        1.142126    2.199117    1.687580
H        0.343799    2.947413    1.674279
H        0.958727    1.505310    2.512218
H        2.099221    2.705370    1.849183
Cl       0.869276   -2.007730   -0.328406
Pd      -0.724763    0.026463   -0.337605
C       -3.144883    0.404390   -0.675861
C       -2.138205    1.484694   -0.386382
H       -3.521818    0.478866   -1.702104
H       -2.609668   -0.619613   -0.703401
H       -2.226029    1.970105    0.587364
H       -1.936868    2.193378   -1.190369
C       -4.278315    0.236106    0.352480
H       -3.843723    0.161991    1.358368
H       -4.880450    1.153988    0.337439
C       -5.174271   -0.977496    0.077163
H       -4.562417   -1.891538    0.094432
H       -5.586556   -0.901271   -0.938270
C       -6.318767   -1.107991    1.087430
H       -6.969492   -0.226126    1.066195
H       -6.937567   -1.983230    0.865964
H       -5.937433   -1.218644    2.109424

39
Pd-E-t_120, G=-1412.547776 a.u.
C        4.505542   -2.141470    0.114453
C        3.149233   -2.211528   -0.089472
C        2.122515   -1.198963   -0.094450
C        5.323885   -1.014141    0.389736
C        2.383822    0.206159    0.140838
C        4.918263    0.290562    0.515232
C        3.599633    0.808589    0.399788
H        5.029810   -3.092224    0.055935
H        2.765374   -3.209444   -0.284639
H        6.385170   -1.214313    0.513200
H        5.688039    1.027422    0.728794
C        1.356066    2.641529   -1.152619
H        1.447452    2.179326   -2.139274
H        0.548756    3.379333   -1.191420
H        2.290214    3.155120   -0.903425
H        3.563137    1.886379    0.546477
C        0.945496    2.236740    1.711223
H        0.130935    2.967421    1.725081
H        0.779316    1.520713    2.520627
H        1.891589    2.761569    1.878378
S        0.554549   -1.814350   -0.406568
P        0.907284    1.359125    0.091712
Pd      -0.921886    0.117342   -0.348765
C       -3.332487    0.400091   -0.653973
C       -2.411296    1.546316   -0.363993
H       -3.731695    0.448862   -1.673306
H       -2.716281   -0.593362   -0.713705
H       -2.530890    2.018131    0.612636
H       -2.267092    2.270489   -1.166043
C       -4.425911    0.109639    0.388530
H       -3.968731    0.070010    1.386357
H       -5.114353    0.964967    0.393186
C       -5.205922   -1.182426    0.118255
H       -4.509225   -2.033567    0.116323
H       -5.642257   -1.138747   -0.889165
C       -6.314198   -1.430610    1.146690
H       -7.046489   -0.614782    1.145764
H       -6.850782   -2.359506    0.928563
H       -5.905133   -1.511719    2.160836

37
Pd-E-t_121, G=-1374.102237 a.u.
C        4.931556   -0.381156    0.548419
C        3.874706    0.520516    0.488105
C        2.572126    0.083467    0.195005
C        2.302339   -1.285293   -0.046968
C        3.391843   -2.182131    0.019722
C        4.675625   -1.738727    0.310918
H        5.936351   -0.037527    0.775847
H        4.064454    1.576711    0.671019
H        3.208325   -3.236932   -0.162221
H        5.490391   -2.457567    0.354374
P        1.175996    1.247391    0.108485
C        1.646925    2.531262   -1.130451
H        0.870902    3.301488   -1.175204
H        2.604253    2.997322   -0.872310
H        1.732571    2.061750   -2.113962
C        1.170711    2.173325    1.704452
H        0.390392    2.940138    1.681125
H        0.954488    1.477396    2.519314
H        2.139558    2.650140    1.889380
S        0.693139   -1.917303   -0.424727
Pd      -0.679007    0.077839   -0.358548
C       -3.106455    0.458223   -0.671711
C       -2.125248    1.561806   -0.363291
H       -3.524003    0.555842   -1.681264
H       -2.550777   -0.555113   -0.754407
H       -2.258113    2.035596    0.612026
H       -1.984444    2.299815   -1.154746
C       -4.208894    0.218086    0.372126
H       -3.745011    0.132686    1.364251
H       -4.849404    1.110499    0.403295
C       -5.065727   -1.022682    0.094330
H       -4.417780   -1.910289    0.066049
H       -5.514183   -0.937999   -0.905791
C       -6.171488   -1.231005    1.134496
H       -6.856588   -0.374672    1.162958
H       -6.764379   -2.124827    0.910806
H       -5.750942   -1.353204    2.140128

41
Pd-E-t_122, G=-1413.770544 a.u.
C       -4.941101    0.117044    0.385824
C       -3.842160   -0.738769    0.429253
C       -2.548915   -0.267905    0.148381
C       -2.381752    1.089807   -0.184547
C       -3.489840    1.942885   -0.249735
C       -4.763945    1.459505    0.045008
H       -5.932536   -0.264743    0.608752
H       -3.997154   -1.783171    0.686342
H       -3.357563    2.980950   -0.539761
H       -5.617460    2.128598   -0.004296
P       -1.114896   -1.415279    0.190094
C       -1.544543   -2.791333   -0.953565
H       -0.749680   -3.542815   -0.926293
H       -2.489639   -3.263941   -0.666984
H       -1.629641   -2.408501   -1.973997
C       -1.124315   -2.180458    1.864038
H       -0.326151   -2.926685    1.922106
H       -0.942632   -1.414847    2.622827
H       -2.082352   -2.669081    2.069466
S       -0.764696    1.788244   -0.600732
C       -0.443643    2.861712    0.859517
H       -0.414960    2.274531    1.778551
H        0.524431    3.338170    0.686512
H       -1.217192    3.629775    0.919170
Pd       0.722578   -0.190043   -0.366549
C        3.129906   -0.601946   -0.686514
C        2.144408   -1.668435   -0.301838
H        3.503268   -0.749560   -1.706143
H        2.575984    0.415421   -0.799931
H        2.254324   -2.076630    0.704295
H        1.947834   -2.439979   -1.046647
C        4.264832   -0.322700    0.314347
H        3.835047   -0.181230    1.315322
H        4.889624   -1.223851    0.367608
C        5.130526    0.886146   -0.060368
H        4.497324    1.784485   -0.112701
H        5.540454    0.740060   -1.069078
C        6.275849    1.123775    0.929246
H        6.947208    0.258435    0.973697
H        6.873120    1.993104    0.636390
H        5.896498    1.304783    1.942056

31
Pd-E-t_123, G=-1451.578451 a.u.
C       -4.592050    1.789433    0.014065
C       -5.410357    0.685534    0.357197
C       -5.002800   -0.609664    0.570952
C       -3.232378    1.851275   -0.188041
C       -3.688816   -1.131466    0.498475
C       -2.189863    0.859154   -0.127366
C       -2.494873   -0.509273    0.202460
H       -5.114503    2.734646   -0.109993
H       -6.472428    0.890776    0.461333
H       -5.769007   -1.335428    0.828274
H       -2.853383    2.836425   -0.446017
H       -3.616760   -2.194731    0.711241
S       -0.630358    1.464019   -0.474351
Cl      -1.133990   -1.672021    0.257911
Pd       0.898651   -0.416488   -0.302548
C        3.245827   -0.682917   -0.575891
C        2.423278   -1.839938   -0.230480
H        3.607731   -0.698092   -1.609205
H        2.471836    0.283783   -0.686906
H        2.488289   -2.232275    0.784805
H        2.219239   -2.584302   -0.999674
C        4.280383   -0.168044    0.434241
H        3.843494   -0.186313    1.440527
H        5.105183   -0.893400    0.434272
C        4.821173    1.230566    0.113655
H        3.990201    1.951000    0.120743
H        5.229469    1.237344   -0.906244
C        5.900353    1.682963    1.102426
H        6.760503    1.003678    1.090092
H        6.263552    2.684344    0.851415
H        5.512918    1.715289    2.127493

35
Pd-E-t_124, G=-1429.473788 a.u.
C        4.439819   -1.990679   -0.132734
C        5.127298   -1.161580    0.792470
C        4.673409    0.006419    1.352685
C        3.160035   -1.887393   -0.621867
C        3.430879    0.655508    1.125074
C        2.105802   -0.937792   -0.365829
C        2.334122    0.285978    0.371118
H        5.001459   -2.849173   -0.492839
H        6.126359   -1.486138    1.071731
H        5.342997    0.520176    2.037013
H        2.862463   -2.677976   -1.305779
H        3.329640    1.605374    1.645865
S        0.591331   -1.375974   -1.019581
S        1.016283    1.554114    0.406412
C        1.502972    2.552296   -1.067161
H        1.514956    1.933967   -1.965407
H        0.753967    3.341049   -1.164780
H        2.483029    2.996429   -0.880856
Pd      -0.903150    0.404105   -0.291243
C       -3.290166    0.653594   -0.280183
C       -2.410500    1.710140    0.269255
H       -3.780302    0.956613   -1.211817
H       -2.596982   -0.229106   -0.707768
H       -2.405345    1.844048    1.351317
H       -2.330003    2.642609   -0.289514
C       -4.238076   -0.070297    0.689349
H       -3.683776   -0.344935    1.596114
H       -5.002641    0.655834    0.995719
C       -4.911309   -1.308946    0.086522
H       -4.138754   -2.031536   -0.214816
H       -5.442602   -1.022868   -0.831659
C       -5.888779   -1.979499    1.057176
H       -6.693580   -1.294049    1.347130
H       -6.350560   -2.860628    0.600627
H       -5.380303   -2.305258    1.972332

29
Pd-E-t_125, G=-1413.155727 a.u.
C       -3.786935    1.605333    0.065653
C       -2.626543    0.834917    0.005692
C       -2.602506   -0.547909    0.231697
C       -3.851547   -1.137804    0.531929
C       -5.021203   -0.391323    0.597165
C       -4.998112    0.987914    0.364364
H       -3.735464    2.673325   -0.120230
H       -3.879053   -2.208293    0.714208
H       -5.958356   -0.888812    0.831420
H       -5.908432    1.577403    0.413816
S       -1.187947   -1.614730    0.179737
Cl      -1.120230    1.714709   -0.385650
Pd       0.568315   -0.197752   -0.337442
C        3.012599   -0.548387   -0.648203
C        1.998779   -1.619876   -0.328775
H        3.432178   -0.678940   -1.653182
H        2.468873    0.459755   -0.747482
H        2.086206   -2.076956    0.658463
H        1.810081   -2.357594   -1.109182
C        4.111909   -0.327646    0.402608
H        3.642928   -0.212147    1.388943
H        4.723535   -1.238994    0.453275
C        5.009974    0.880110    0.110164
H        4.390875    1.787865    0.063510
H        5.461193    0.765485   -0.885609
C        6.115368    1.069334    1.154278
H        6.772727    0.192490    1.199100
H        6.737327    1.940490    0.920736
H        5.693270    1.219152    2.155393

33
Pd-E-t_126, G=-1391.039234 a.u.
C       -2.550952    0.675849   -0.192210
C       -2.572609   -0.665634    0.241144
C       -3.836834   -1.243486    0.485112
C       -5.011195   -0.522944    0.303021
C       -4.972646    0.803882   -0.140999
C       -3.738204    1.393788   -0.393905
H       -3.879497   -2.276753    0.817915
H       -5.966555   -1.003144    0.498969
H       -5.889571    1.364032   -0.298083
H       -3.684469    2.417417   -0.755610
S       -0.997884    1.522281   -0.526045
S       -1.140313   -1.679067    0.504718
C       -0.786028    2.472620    1.035737
H       -0.757074    1.791990    1.888204
H        0.159203    3.016506    0.959139
H       -1.609382    3.182912    1.140950
Pd       0.588777   -0.349498   -0.279145
C        3.000705   -0.756226   -0.660775
C        2.027273   -1.790841   -0.162698
H        3.363709   -0.990372   -1.668980
H        2.434103    0.236932   -0.844223
H        2.174630   -2.126855    0.865160
H        1.804682   -2.615145   -0.840108
C        4.154847   -0.396617    0.287759
H        3.742962   -0.181216    1.283005
H        4.791680   -1.284766    0.401028
C        5.003814    0.787475   -0.189833
H        4.360762    1.673067   -0.299171
H        5.398556    0.570916   -1.192613
C        6.163815    1.112642    0.757093
H        6.844258    0.258365    0.858030
H        6.749410    1.963571    0.391671
H        5.798071    1.364964    1.759938

33
Pd-E-t_127, G=-1452.804770 a.u.
C       -3.626335    1.818152   -0.010407
C       -2.513916    0.993383    0.120174
C       -2.606955   -0.394404   -0.050849
C       -3.852162   -0.947165   -0.378942
C       -4.975565   -0.130967   -0.511072
C       -4.861709    1.246553   -0.324535
H       -3.528063    2.889813    0.125108
H       -3.932611   -2.018847   -0.534330
H       -5.933309   -0.572585   -0.766278
H       -5.730733    1.888088   -0.430857
S       -1.218646   -1.530680    0.115353
C       -1.225433   -1.853582    1.930871
H       -2.168131   -2.343517    2.183744
H       -0.392073   -2.530038    2.133831
H       -1.107635   -0.927164    2.493920
Cl      -0.965284    1.776131    0.502471
Pd       0.663768   -0.128021   -0.224803
C        2.955707   -0.317410   -0.982523
C        2.032782   -1.481209   -0.882094
H        3.169567   -0.051921   -2.023653
H        2.365453    0.644178   -0.637956
H        2.238162   -2.212749   -0.098607
H        1.668252   -1.926612   -1.807908
C        4.213143   -0.332216   -0.096017
H        3.929087   -0.603731    0.929081
H        4.862274   -1.136273   -0.466644
C        4.978859    0.996341   -0.098007
H        4.321163    1.794914    0.276150
H        5.235710    1.265855   -1.131511
C        6.253275    0.942043    0.750610
H        6.946767    0.179895    0.377087
H        6.774912    1.903934    0.732202
H        6.025908    0.705272    1.796651

35
Pd-E-t_128, G=-721.745664 a.u.
C       -3.954811    0.289891    0.521666
C       -2.113935    1.974403    0.194655
C       -3.949134   -1.062777    0.487915
C       -1.821943   -0.413784    0.079911
H       -4.749156   -1.773005    0.630230
N       -2.638678   -1.470848    0.217234
N       -2.640459    0.680165    0.269441
C       -2.244915   -2.876494    0.104094
H       -2.460914   -3.394702    1.041842
H       -2.797830   -3.348294   -0.712198
H       -1.178180   -2.920494   -0.101858
H       -2.820051    2.790342    0.353663
H       -4.752896    0.994631    0.697695
N       -0.873128    2.111368   -0.048975
C       -0.290692    3.446267   -0.135350
H        0.504853    3.533574    0.610805
H        0.158299    3.572307   -1.125202
H       -1.030617    4.238303    0.030094
Pd       0.095516    0.093151   -0.293476
C        2.320109   -0.756529   -0.759749
C        1.125287   -1.639095   -0.548302
H        2.665052   -0.778223   -1.799206
H        1.984743    0.362361   -0.667439
H        1.142422   -2.245108    0.359577
H        0.776671   -2.194820   -1.419572
C        3.477919   -0.897442    0.242228
H        3.075134   -0.870793    1.263464
H        3.912942   -1.895934    0.103556
C        4.567880    0.168650    0.079601
H        4.124598    1.165690    0.221617
H        4.948392    0.144665   -0.950818
C        5.730201   -0.018309    1.060234
H        6.217527   -0.989610    0.916618
H        6.489254    0.758150    0.921625
H        5.386064    0.032544    2.100078

31
Pd-E-t_129, G=-702.334848 a.u.
C        3.974018   -0.541799    0.495040
C        2.112669   -2.200063    0.119428
C        3.971870    0.807745    0.500546
C        1.833091    0.194045    0.075223
H        4.774250    1.511591    0.662168
N        2.658590    1.233472    0.242932
N        2.651615   -0.919168    0.232159
C        2.280775    2.647783    0.173981
H        2.501861    3.131548    1.128656
H        2.842057    3.137071   -0.625965
H        1.215109    2.711949   -0.032373
O        0.928067   -2.362828   -0.115937
H        2.819900   -3.026471    0.255528
H        4.768150   -1.256534    0.648754
Pd      -0.092011   -0.269150   -0.311887
C       -2.327826    0.579079   -0.750347
C       -1.129217    1.452163   -0.514169
H       -2.672423    0.639150   -1.788435
H       -1.996582   -0.536420   -0.695393
H       -1.133087    2.025079    0.415175
H       -0.770356    2.028987   -1.367543
C       -3.482129    0.696426    0.259887
H       -3.077516    0.629310    1.278487
H       -3.909050    1.702690    0.157023
C       -4.579307   -0.356068    0.059690
H       -4.142516   -1.360079    0.164871
H       -4.960875   -0.291453   -0.968498
C       -5.738463   -0.195566    1.048605
H       -6.219311    0.783668    0.941318
H       -6.502608   -0.961323    0.882375
H       -5.393379   -0.287810    2.085210

31
Pd-E-t_130, G=-1025.299171 a.u.
C       -3.975237    0.213527    0.518543
C       -2.300040    2.015701    0.195700
C       -3.878727   -1.130040    0.492527
C       -1.783177   -0.358506    0.080674
H       -4.628230   -1.893249    0.637404
N       -2.538564   -1.454399    0.225155
N       -2.682431    0.695874    0.264609
C       -2.079627   -2.842012    0.125536
H       -2.284512   -3.360161    1.065822
H       -2.606406   -3.341374   -0.691730
H       -1.011383   -2.842577   -0.069851
H       -3.108030    2.726658    0.359728
H       -4.816198    0.867985    0.688888
S       -0.766390    2.506498   -0.106353
Pd       0.138856    0.151393   -0.304455
C        2.351347   -0.706037   -0.753195
C        1.176636   -1.602653   -0.530300
H        2.695639   -0.734334   -1.792688
H        1.998501    0.415672   -0.684222
H        1.190461   -2.185994    0.391742
H        0.822410   -2.166355   -1.393540
C        3.508538   -0.799093    0.256051
H        3.100920   -0.764944    1.275015
H        3.969151   -1.788245    0.134968
C        4.570068    0.292822    0.076817
H        4.100466    1.279849    0.200780
H        4.953966    0.260453   -0.952048
C        5.733692    0.152432    1.063593
H        6.246903   -0.808001    0.938116
H        6.472006    0.946215    0.912755
H        5.385345    0.213168    2.101431

34
Pd-E-t_131, G=-704.525652 a.u.
C       -2.658368    0.191182    0.218207
C       -3.886976    0.834330    0.360918
C       -3.953332    2.214082    0.148656
C       -2.790592    2.895445   -0.197543
C       -1.595459    2.177324   -0.320958
N       -1.525424    0.858446   -0.119002
H       -4.896388    2.741118    0.252526
H       -4.771360    0.266225    0.631820
H       -2.794254    3.965932   -0.372370
H       -0.669721    2.675578   -0.589614
C       -2.515123   -1.253926    0.423243
H       -3.402023   -1.830642    0.696267
N       -1.375817   -1.828139    0.284516
C       -1.245630   -3.268090    0.489623
H       -0.866302   -3.724179   -0.429374
H       -0.516909   -3.448548    1.285126
H       -2.203435   -3.727076    0.758505
Pd       0.192949   -0.539418   -0.242770
C        2.529777   -0.468273   -0.716714
C        1.834761   -1.735763   -0.389672
H        2.832425   -0.408139   -1.767384
H        1.703232    0.408278   -0.702567
H        2.069452   -2.192839    0.573130
H        1.702519   -2.459056   -1.194969
C        3.613202    0.036336    0.247791
H        3.250279   -0.057857    1.279363
H        4.469238   -0.644715    0.152563
C        4.065493    1.475962   -0.023989
H        3.203131    2.152095    0.077368
H        4.403760    1.560317   -1.065879
C        5.184980    1.930958    0.917839
H        6.073672    1.298317    0.811593
H        5.483149    2.961828    0.702387
H        4.866181    1.887048    1.965928

32
Pd-E-t_132, G=-666.017584 a.u.
C       -2.831235    0.325066    0.308893
C       -4.097917   -0.221377    0.581597
C       -3.945258   -1.614054    0.540187
C       -2.593151   -1.865314    0.244170
N       -1.926482   -0.702467    0.105839
H       -5.005307    0.334811    0.782219
H       -4.710610   -2.362034    0.702724
H       -2.089729   -2.816458    0.128786
C       -2.341251    1.653706    0.208152
H       -3.025835    2.494730    0.360980
N       -1.086089    1.867774   -0.064588
C       -0.587483    3.224946   -0.168434
H       -1.376357    3.971076    0.006926
H        0.214308    3.391513    0.562361
H       -0.163590    3.397912   -1.165941
Pd      -0.039221   -0.048837   -0.302367
C        2.186687   -0.811896   -0.766741
C        1.044480   -1.750705   -0.545011
H        2.548662   -0.822676   -1.801254
H        1.779330    0.298370   -0.697227
H        1.086126   -2.348306    0.367540
H        0.710840   -2.326114   -1.409232
C        3.341188   -0.856969    0.244341
H        2.924059   -0.858352    1.259892
H        3.858645   -1.818013    0.117974
C        4.346428    0.291228    0.096636
H        3.822476    1.249268    0.227060
H        4.745247    0.296531   -0.927774
C        5.504559    0.203409    1.096050
H        6.069841   -0.727689    0.967358
H        6.203346    1.037645    0.969067
H        5.138439    0.228916    2.129606

30
Pd-E-t_133, G=-685.105672 a.u.
C       -2.641144    0.774388    0.184819
C       -4.004460    0.664338    0.442309
C       -4.567783   -0.609625    0.570485
C       -3.739761   -1.718508    0.434966
C       -2.375463   -1.530106    0.175877
N       -1.834344   -0.314234    0.052969
H       -5.627755   -0.727279    0.771116
H       -4.609924    1.560375    0.539649
H       -4.128698   -2.727094    0.525696
H       -1.705907   -2.375203    0.065150
C       -1.981455    2.087736    0.036977
H       -2.602826    2.989692    0.137801
O       -0.779788    2.190654   -0.191354
Pd       0.197019    0.152609   -0.342173
C        2.377302   -0.726601   -0.727812
C        1.200458   -1.599774   -0.503249
H        2.735466   -0.757228   -1.762196
H        1.986503    0.407382   -0.691571
H        1.161772   -2.146679    0.440931
H        0.819569   -2.164425   -1.355568
C        3.514378   -0.756042    0.305051
H        3.085843   -0.730631    1.315188
H        4.017125   -1.726601    0.199803
C        4.532549    0.377752    0.133168
H        4.019842    1.344946    0.240876
H        4.935119    0.352679   -0.888675
C        5.683213    0.292744    1.141035
H        6.238404   -0.646055    1.031978
H        6.389714    1.115816    0.995957
H        5.314581    0.346890    2.172122

32
Pd-E-t_134, G=-686.261223 a.u.
C       -2.738764   -0.941332    0.428689
H       -3.638144   -1.495131    0.706349
N       -1.610345   -1.555457    0.289254
C       -1.542501   -3.000038    0.504532
H       -1.191216   -3.486091   -0.410469
H       -0.827331   -3.213679    1.304343
H       -2.521217   -3.409971    0.777222
C       -2.882896    0.468275    0.233325
C       -3.939856    1.339126    0.314122
O       -1.743124    1.169514   -0.118781
C       -3.434269    2.634251   -0.001283
H       -4.959065    1.082248    0.569007
C       -2.103978    2.482267   -0.255701
H       -3.989538    3.560634   -0.034858
H       -1.312479    3.161834   -0.532067
Pd       0.046776   -0.397949   -0.246260
C        2.396293   -0.513122   -0.716160
C        1.576034   -1.705383   -0.366634
H        2.709761   -0.517250   -1.765543
H        1.671950    0.426419   -0.720855
H        1.756614   -2.162169    0.608134
H        1.375129   -2.430397   -1.156307
C        3.528323   -0.117244    0.245296
H        3.151459   -0.139739    1.275956
H        4.298837   -0.896185    0.174460
C        4.145800    1.252192   -0.062514
H        3.367204    2.026113    0.013174
H        4.496710    1.267130   -1.103418
C        5.305846    1.599759    0.875962
H        6.115750    0.865901    0.793889
H        5.722150    2.582676    0.634478
H        4.978936    1.622879    1.922144

34
Pd-E-t_135, G=-991.127647 a.u.
C       -2.667699    0.590504    0.196660
C       -3.753084    1.467081    0.318151
C       -3.557944    2.835914    0.134680
C       -2.280530    3.299067   -0.166740
C       -1.242121    2.370316   -0.273194
N       -1.417459    1.055056   -0.098854
H       -4.391827    3.524852    0.226223
H       -4.736183    1.073003    0.553582
H       -2.078342    4.353570   -0.318701
H       -0.233319    2.695117   -0.507128
C       -2.832127   -0.847732    0.379662
H       -3.824508   -1.222965    0.615817
C       -1.891317   -3.615354    0.480301
H       -1.639867   -4.185063   -0.419832
H       -1.296922   -4.004038    1.313161
H       -2.955029   -3.735597    0.703328
P       -1.496073   -1.842237    0.216786
Pd       0.237252   -0.464748   -0.269488
C        2.646980   -0.441650   -0.739523
C        1.860989   -1.686593   -0.469267
H        2.975261   -0.387415   -1.783495
H        1.922393    0.475008   -0.691010
H        2.074472   -2.199326    0.469980
H        1.717736   -2.372620   -1.304396
C        3.774329   -0.102782    0.251214
H        3.386237   -0.173233    1.275986
H        4.542726   -0.880701    0.153121
C        4.401478    1.277054    0.019752
H        3.625207    2.050332    0.121974
H        4.766835    1.341374   -1.014368
C        5.550027    1.574148    0.989361
H        6.357658    0.840750    0.883439
H        5.974517    2.565445    0.801634
H        5.208799    1.548224    2.030980

30
Pd-E-t_136, G=-1008.075524 a.u.
C       -2.677120    0.569383    0.233600
C       -4.030355    0.313773    0.484033
C       -4.483844   -1.005446    0.547472
C       -3.564871   -2.030449    0.357667
C       -2.223585   -1.706843    0.110758
N       -1.782651   -0.446876    0.048682
H       -5.529816   -1.220730    0.740501
H       -4.713213    1.145135    0.625979
H       -3.861733   -3.073028    0.396174
H       -1.487014   -2.486589   -0.040870
C       -2.196740    1.940390    0.164937
H       -2.945013    2.717693    0.318949
S       -0.645752    2.392109   -0.121911
Pd       0.244551    0.086557   -0.330342
C        2.393704   -0.848129   -0.745663
C        1.218073   -1.714922   -0.548890
H        2.746934   -0.833964   -1.782008
H        2.007930    0.305886   -0.669929
H        1.166010   -2.282673    0.381544
H        0.819056   -2.237002   -1.419062
C        3.532592   -0.904167    0.283290
H        3.105709   -0.920484    1.294231
H        4.042042   -1.866407    0.140421
C        4.543319    0.241649    0.152773
H        4.025441    1.200908    0.299917
H        4.942857    0.258957   -0.870441
C        5.697685    0.124490    1.153214
H        6.258164   -0.805834    1.005674
H        6.398797    0.956942    1.038631
H        5.331963    0.135612    2.186695

28
Pd-E-t_137, G=-646.617818 a.u.
C       -2.833436    0.623094    0.254750
C       -4.128497    0.149006    0.562054
C       -4.036939   -1.240799    0.613100
C       -2.690172   -1.571923    0.335623
N       -1.972665   -0.461238    0.122079
H       -5.009401    0.757620    0.723297
H       -4.832092   -1.944390    0.823008
H       -2.234623   -2.552785    0.285987
C       -2.285857    1.908894    0.068261
H       -2.938533    2.789054    0.165370
O       -1.069921    2.097446   -0.207739
Pd      -0.068079    0.105526   -0.323382
C        2.162179   -0.681875   -0.738326
C        1.006928   -1.595904   -0.465381
H        2.527874   -0.763991   -1.768208
H        1.764707    0.425840   -0.739711
H        1.039258   -2.140520    0.480462
H        0.668611   -2.218044   -1.295185
C        3.310634   -0.680646    0.280848
H        2.888772   -0.611810    1.292113
H        3.814930   -1.654825    0.217816
C        4.331233    0.443185    0.065546
H        3.819102    1.413810    0.131898
H        4.734821    0.377688   -0.954832
C        5.482996    0.403489    1.075186
H        6.036581   -0.541141    1.009329
H        6.192976    1.218900    0.898818
H        5.112259    0.500389    2.102801

28
Pd-E-t_138, G=-969.596958 a.u.
C       -2.864093    0.348142    0.307534
C       -4.099785   -0.308169    0.587799
C       -3.846779   -1.668114    0.552888
C       -2.463486   -1.812566    0.252243
N       -1.880815   -0.622334    0.107096
H       -5.042627    0.185323    0.786447
H       -4.546536   -2.476752    0.718193
H       -1.898318   -2.729436    0.142033
C       -2.550342    1.697115    0.217250
H       -3.348521    2.420341    0.380220
S       -1.004742    2.293662   -0.131701
Pd       0.017125    0.026837   -0.317762
C        2.216958   -0.783665   -0.754252
C        1.081812   -1.715441   -0.515558
H        2.578814   -0.810660   -1.788163
H        1.804645    0.338276   -0.715894
H        1.105167   -2.282195    0.416543
H        0.732351   -2.299598   -1.367023
C        3.366657   -0.788197    0.263331
H        2.944354   -0.772738    1.276473
H        3.898636   -1.743981    0.159700
C        4.354337    0.372143    0.093230
H        3.815400    1.324118    0.201296
H        4.756780    0.360486   -0.929649
C        5.509615    0.322478    1.098425
H        6.089357   -0.602615    0.992211
H        6.195850    1.164258    0.955130
H        5.139103    0.366065    2.129743

28
Pd-E-t_139, G=-666.835016 a.u.
C       -2.909687    0.734056    0.194775
C       -4.213468    0.415933    0.485482
C       -4.273945   -0.997183    0.642690
C       -3.009040   -1.467633    0.440682
O       -2.156545   -0.435775    0.166363
H       -5.032274    1.117454    0.575053
H       -5.145548   -1.591959    0.876269
H       -2.569288   -2.453297    0.455054
C       -2.193031    1.947090   -0.073515
H       -2.764081    2.884960   -0.056222
O       -0.977822    1.968443   -0.319422
Pd       0.049965   -0.009703   -0.326038
C        2.249209   -0.829918   -0.676064
C        1.141560   -1.739959   -0.372318
H        2.581282   -0.879971   -1.718233
H        1.749627    0.299182   -0.709108
H        1.114993   -2.199596    0.617503
H        0.746789   -2.363833   -1.175602
C        3.394853   -0.669252    0.332290
H        2.982834   -0.637523    1.348639
H        3.998952   -1.584172    0.263479
C        4.279093    0.557343    0.075841
H        3.666355    1.467696    0.150745
H        4.659332    0.522230   -0.954133
C        5.453712    0.647289    1.055167
H        6.105657   -0.230157    0.975636
H        6.062171    1.533476    0.850899
H        5.104195    0.713911    2.092047

28
Pd-E-t_140, G=-989.824240 a.u.
C       -2.174764    2.335588   -0.301067
C       -3.512086    2.535676   -0.075449
C       -4.048915    1.274635    0.269517
C       -3.006451    0.359273    0.237577
O       -1.843718    1.031341   -0.118822
H       -1.366837    2.993613   -0.585358
H       -4.038315    3.476620   -0.150335
H       -5.077431    1.046058    0.515286
C       -2.942412   -1.020835    0.485076
H       -3.881657   -1.498948    0.761329
S       -1.595172   -1.999169    0.402094
Pd       0.073302   -0.461030   -0.221247
C        2.474060   -0.499710   -0.698194
C        1.666421   -1.699501   -0.318364
H        2.791925   -0.541010   -1.745908
H        1.758973    0.423490   -0.719524
H        1.850525   -2.127961    0.668487
H        1.483750   -2.451177   -1.087131
C        3.613967   -0.098261    0.254302
H        3.233851   -0.077294    1.284008
H        4.369327   -0.893862    0.214252
C        4.258414    1.247541   -0.098586
H        3.494398    2.038270   -0.053567
H        4.613046    1.219433   -1.137935
C        5.421932    1.605557    0.831748
H        6.217657    0.853781    0.778522
H        5.858113    2.571212    0.557680
H        5.092306    1.671377    1.875265

39
Pd-E-t_141, G=-836.833459 a.u.
C        3.453327    0.536415    0.361659
C        1.934706   -1.418429   -0.004797
C        3.056489   -2.244071    0.142251
C        4.332550   -1.687149    0.390683
C        4.566563   -0.330486    0.504564
C        3.205547    1.896832    0.393173
C        1.211429    0.895295   -0.002199
H        2.937642   -3.317142    0.063348
H        5.171556   -2.371096    0.496817
H        5.552868    0.075017    0.695107
H        3.869928    2.730926    0.551651
N        1.844092    2.075819    0.170094
N        2.199061   -0.040371    0.116082
C        1.200466    3.379893    0.130552
H        1.335397    3.893671    1.087635
H        1.636327    3.988877   -0.667771
H        0.139041    3.233133   -0.059377
N        0.653296   -1.686941   -0.239628
C        0.282829   -3.080863   -0.381853
H       -0.790865   -3.152531   -0.575336
H        0.807190   -3.569829   -1.219610
H        0.499369   -3.666587    0.527030
Pd      -0.573446    0.088058   -0.349394
C       -2.956334    0.552434   -0.705226
C       -1.914655    1.625421   -0.488466
H       -3.368602    0.578900   -1.721140
H       -2.447680   -0.489214   -0.693750
H       -2.042216    2.194321    0.436216
H       -1.750097    2.284604   -1.343345
C       -4.070390    0.461585    0.348496
H       -3.612971    0.446442    1.347010
H       -4.666154    1.383432    0.293066
C       -4.989379   -0.754583    0.182483
H       -4.387848   -1.673165    0.242478
H       -5.430565   -0.742435   -0.824428
C       -6.106814   -0.808170    1.229647
H       -6.747190    0.080621    1.172102
H       -6.744402   -1.687917    1.087450
H       -5.695380   -0.854979    2.245340

43
Pd-E-t_142, G=-876.512403 a.u.
C       -3.409477    0.729470   -0.384937
C       -2.043398   -1.284572   -0.051934
C       -3.155959   -2.047711   -0.218554
C       -4.433433   -1.441503   -0.474101
C       -4.564753   -0.084756   -0.555881
C       -3.122523    2.074480   -0.389046
C       -1.161059    1.005399    0.008413
H       -3.079405   -3.127472   -0.157566
H       -5.298628   -2.082935   -0.601632
H       -5.521835    0.387203   -0.747785
H       -3.764112    2.928370   -0.538661
N       -1.766973    2.204747   -0.148438
N       -2.174482    0.096053   -0.136251
C       -1.085159    3.499530   -0.110902
H       -0.954831    3.882369   -1.126875
H       -1.683428    4.203561    0.471331
H       -0.114010    3.369286    0.360649
N       -0.696603   -1.743168    0.212101
C       -0.622853   -2.465601    1.514682
H       -1.220827   -3.385665    1.498801
H        0.419771   -2.726539    1.710566
H       -0.984046   -1.813270    2.312018
C       -0.195086   -2.605568   -0.895633
H        0.846027   -2.865480   -0.690714
H       -0.778978   -3.530703   -0.982698
H       -0.248146   -2.054683   -1.836611
Pd       0.627801    0.173053    0.346760
C        2.999263    0.616600    0.700448
C        1.963780    1.690383    0.505150
H        3.396539    0.615657    1.721530
H        2.474952   -0.424235    0.666849
H        2.051169    2.263968   -0.419399
H        1.765064    2.322856    1.371469
C        4.114715    0.532309   -0.353937
H        3.664082    0.542470   -1.355458
H        4.715525    1.447758   -0.273146
C        5.020813   -0.695005   -0.199064
H        4.412566   -1.608380   -0.283326
H        5.450419   -0.704109    0.812162
C        6.148350   -0.734868   -1.235673
H        6.795980    0.145343   -1.150164
H        6.774636   -1.622643   -1.101412
H        5.749771   -0.758141   -2.256935

35
Pd-E-t_143, G=-817.445911 a.u.
C        3.468034    0.317947    0.354495
C        1.896120   -1.590219   -0.093836
C        2.990472   -2.443368    0.015541
C        4.283967   -1.930441    0.285976
C        4.554584   -0.587923    0.457281
C        3.250040    1.681248    0.443688
C        1.233400    0.741359    0.009219
H        2.824751   -3.506173   -0.112174
H        5.104614   -2.639975    0.361288
H        5.552903   -0.220688    0.663208
H        3.930976    2.494655    0.636074
N        1.892021    1.898172    0.230138
N        2.200909   -0.222061    0.086291
C        1.274792    3.216146    0.246392
H        1.419285    3.685564    1.224420
H        1.722972    3.849179   -0.525704
H        0.210260    3.100311    0.050851
O        0.668418   -1.860204   -0.331202
Pd      -0.551334   -0.043543   -0.369741
C       -2.951605    0.418835   -0.711329
C       -1.894227    1.471654   -0.452225
H       -3.365826    0.499674   -1.723503
H       -2.456279   -0.620424   -0.745607
H       -2.010671    2.004729    0.495099
H       -1.718604    2.163065   -1.279177
C       -4.064303    0.304097    0.341792
H       -3.605054    0.234874    1.337236
H       -4.642621    1.238569    0.329969
C       -5.005385   -0.886603    0.123012
H       -4.420169   -1.817216    0.138269
H       -5.448999   -0.819770   -0.880618
C       -6.120521   -0.967825    1.170762
H       -6.744978   -0.066015    1.156732
H       -6.774048   -1.828488    0.990084
H       -5.707197   -1.069476    2.181638

43
Pd-E-t_144, G=-1163.151849 a.u.
C       -3.354402    1.069311   -0.366544
C       -2.221881   -1.095914   -0.108418
C       -3.422775   -1.715249   -0.287906
C       -4.626756   -0.966341   -0.512197
C       -4.596036    0.398510   -0.551107
C       -2.930150    2.376712   -0.338506
C       -1.085524    1.096109    0.008672
H       -3.471046   -2.798964   -0.260527
H       -5.561828   -1.498258   -0.650286
H       -5.491835    0.986459   -0.718777
H       -3.481848    3.295259   -0.459817
N       -1.569434    2.358142   -0.112435
N       -2.193665    0.300408   -0.149166
C       -0.761011    3.575694   -0.016209
H        0.012128    3.568716   -0.785538
H       -1.412618    4.437075   -0.165405
H       -0.298912    3.637498    0.970076
C       -0.816881   -2.924540    1.664852
H       -1.610874   -3.659366    1.498147
H        0.117056   -3.455628    1.875504
H       -1.068428   -2.311589    2.534710
C       -0.344292   -3.031043   -1.200756
H        0.600766   -3.565775   -1.060893
H       -1.158922   -3.760831   -1.245183
H       -0.295383   -2.486010   -2.147413
P       -0.565169   -1.840463    0.192350
Pd       0.714261    0.210717    0.337783
C        3.040500    0.730378    0.702029
C        2.023981    1.805411    0.512302
H        3.425959    0.702039    1.727109
H        2.507270   -0.328689    0.657166
H        2.104229    2.378434   -0.411693
H        1.799653    2.422207    1.381530
C        4.158483    0.626379   -0.348220
H        3.712558    0.661978   -1.351121
H        4.783145    1.524124   -0.252005
C        5.030767   -0.626541   -0.205886
H        4.399279   -1.522123   -0.305349
H        5.455525   -0.660161    0.806903
C        6.161696   -0.681422   -1.238149
H        6.831516    0.180506   -1.138220
H        6.764342   -1.586818   -1.113441
H        5.767184   -0.680684   -2.261280

35
Pd-E-t_145, G=-1140.427092 a.u.
C        3.433215    0.565640    0.384986
C        2.111245   -1.492899   -0.019341
C        3.279028   -2.210426    0.136769
C        4.516419   -1.567402    0.413043
C        4.615236   -0.203257    0.538805
C        3.100506    1.901994    0.425384
C        1.175580    0.776923   -0.015810
H        3.233434   -3.289009    0.043432
H        5.405688   -2.181267    0.526686
H        5.555030    0.294276    0.749322
H        3.709986    2.773820    0.601444
N        1.741201    1.993036    0.178516
N        2.223012   -0.102731    0.111241
C        1.024049    3.260861    0.176437
H        0.872934    3.613717    1.201765
H        1.604255    4.002973   -0.378613
H        0.060159    3.113669   -0.303608
S        0.533458   -2.129715   -0.357099
Pd      -0.635512    0.023147   -0.387828
C       -2.986793    0.537791   -0.692793
C       -1.954755    1.609382   -0.469479
H       -3.420624    0.586510   -1.698577
H       -2.471591   -0.509380   -0.732121
H       -2.053509    2.153247    0.472270
H       -1.792083    2.279278   -1.315736
C       -4.071108    0.393549    0.385940
H       -3.587402    0.359365    1.371289
H       -4.686822    1.303689    0.371184
C       -4.967608   -0.837448    0.206915
H       -4.345252   -1.743366    0.225514
H       -5.434604   -0.805708   -0.787842
C       -6.056332   -0.944507    1.279791
H       -6.716701   -0.068606    1.264672
H       -6.678405   -1.833515    1.127533
H       -5.617838   -1.012370    2.282858

39
Pd-E-t_146, G=-1180.086425 a.u.
C       -3.351144    0.903131   -0.410648
C       -2.190285   -1.250659   -0.320908
C       -3.355652   -1.875931   -0.645882
C       -4.564896   -1.128658   -0.839246
C       -4.566029    0.232347   -0.722948
C       -2.958897    2.208941   -0.233826
C       -1.101406    0.937712    0.067255
H       -3.361791   -2.954359   -0.759195
H       -5.477290   -1.660432   -1.085625
H       -5.466982    0.818049   -0.868909
H       -3.527242    3.123682   -0.290455
N       -1.609729    2.195036    0.051022
N       -2.180086    0.139071   -0.212513
C       -0.827337    3.411161    0.286058
H       -0.111683    3.556755   -0.525434
H       -1.509090    4.261152    0.324657
H       -0.297912    3.329272    1.235690
S       -0.629295   -2.075639   -0.054454
C       -0.881790   -2.802789    1.622082
H       -1.680539   -3.544876    1.576781
H        0.058574   -3.295984    1.880409
H       -1.109979   -2.025871    2.352620
Pd       0.695542    0.049766    0.312471
C        3.047842    0.510998    0.671186
C        2.007944    1.587307    0.590031
H        3.462266    0.420955    1.681474
H        2.528442   -0.533893    0.560285
H        2.063470    2.236860   -0.284460
H        1.803639    2.133352    1.510731
C        4.140581    0.515550   -0.410750
H        3.668338    0.609843   -1.397578
H        4.745081    1.420394   -0.264675
C        5.045279   -0.721994   -0.378318
H        4.432485   -1.623358   -0.528099
H        5.495235   -0.816760    0.619629
C        6.151536   -0.674477   -1.437302
H        6.803341    0.194679   -1.291157
H        6.777608   -1.571218   -1.390971
H        5.732072   -0.611843   -2.448406

34
Pd-E-t_147, G=-1184.953855 a.u.
C        4.631680   -1.613703    0.277080
C        3.300459   -1.968796    0.053228
C        2.184798   -1.134986   -0.034220
C        5.208975   -0.353556    0.472019
C        2.109076    0.254576    0.077836
C        4.582476    0.889052    0.491206
C        3.225977    1.183265    0.321117
H        5.322623   -2.452633    0.302653
H        3.105445   -3.029707   -0.069011
H        6.284081   -0.346717    0.628004
H        5.226744    1.749293    0.660145
C        1.284778    2.290713    0.138160
H        0.514272    3.048279    0.093430
C        2.640797    2.467387    0.349654
H        3.156543    3.404642    0.506741
N        0.959469    0.973644   -0.024809
Cl       0.659551   -1.989624   -0.330732
Pd      -0.894612    0.113380   -0.371975
C       -3.208357    0.632610   -0.651572
C       -2.177018    1.678311   -0.426103
H       -3.608444    0.653898   -1.670818
H       -2.651589   -0.420763   -0.676862
H       -2.188535    2.186701    0.539403
H       -1.922463    2.328010   -1.263995
C       -4.297556    0.455803    0.417997
H       -3.830313    0.451269    1.411139
H       -4.939134    1.345802    0.375186
C       -5.147957   -0.806023    0.227801
H       -4.497298   -1.691960    0.273965
H       -5.589649   -0.798578   -0.778068
C       -6.258446   -0.931382    1.275742
H       -6.947010   -0.079888    1.228168
H       -6.844220   -1.842085    1.116631
H       -5.845640   -0.972575    2.290562

34
Pd-E-t_148, G=-1184.988038 a.u.
C        3.206599   -2.205048    0.117586
C        2.118302   -1.371438   -0.002450
C        2.231890    0.040300    0.099055
C        3.543125    0.571653    0.334942
C        4.654694   -0.301700    0.456385
C        4.490326   -1.662544    0.349918
H        3.075565   -3.278648    0.033152
C        3.683372    1.977256    0.439864
H        5.636294    0.126673    0.634721
H        5.338726   -2.332323    0.442275
C        2.579339    2.787223    0.315467
C        1.326509    2.192275    0.084928
H        4.668769    2.398163    0.618379
H        2.649621    3.866514    0.390054
H        0.443984    2.811750   -0.016311
N        1.144321    0.877296   -0.021017
Cl       0.541620   -2.116447   -0.292993
Pd      -0.779048    0.069749   -0.370651
C       -3.066857    0.675258   -0.678838
C       -2.003266    1.686160   -0.470132
H       -3.456218    0.678918   -1.702431
H       -2.538227   -0.399770   -0.674713
H       -2.002738    2.215452    0.484549
H       -1.718014    2.304340   -1.322366
C       -4.167360    0.550283    0.386126
H       -3.708025    0.560847    1.382861
H       -4.786818    1.454041    0.314176
C       -5.046450   -0.695437    0.221348
H       -4.418160   -1.595277    0.297545
H       -5.479023   -0.704223   -0.788437
C       -6.168673   -0.764904    1.261920
H       -6.835625    0.101483    1.184881
H       -6.775123   -1.665017    1.121616
H       -5.765893   -0.788892    2.281273

34
Pd-E-t_149, G=-824.593154 a.u.
C        4.475296   -1.909297    0.138437
C        3.121260   -2.152278   -0.089874
C        2.093998   -1.218353   -0.115716
C        5.144492   -0.702763    0.394450
C        2.122460    0.159138    0.069729
C        4.621780    0.584240    0.488072
C        3.289651    0.995246    0.348940
H        5.105987   -2.794142    0.113184
H        2.814059   -3.178409   -0.269726
H        6.217858   -0.787551    0.538873
H        5.336375    1.377788    0.696033
C        1.412312    2.224727    0.237913
H        0.688141    3.028298    0.238100
C        2.780138    2.309073    0.447556
H        3.349019    3.206459    0.647898
N        1.010368    0.939158    0.010892
F        0.853961   -1.734178   -0.363813
Pd      -0.838676    0.099226   -0.372718
C       -3.175272    0.544190   -0.650482
C       -2.168788    1.608553   -0.377679
H       -3.571191    0.601328   -1.670028
H       -2.596755   -0.485743   -0.709553
H       -2.197872    2.079596    0.606444
H       -1.927452    2.298600   -1.187002
C       -4.268849    0.311094    0.404274
H       -3.807966    0.272634    1.399687
H       -4.923003    1.192840    0.393152
C       -5.098948   -0.954335    0.156668
H       -4.435175   -1.831555    0.171251
H       -5.533996   -0.912244   -0.851210
C       -6.214340   -1.138669    1.190599
H       -6.915286   -0.296192    1.172767
H       -6.785217   -2.050620    0.990045
H       -5.807795   -1.215389    2.205872

34
Pd-E-t_150, G=-824.625060 a.u.
C        2.963180   -2.412703   -0.017529
C        1.978514   -1.465701   -0.085850
C        2.219201   -0.084062    0.078985
C        3.567361    0.321249    0.328771
C        4.589957   -0.661264    0.400056
C        4.293412   -1.995465    0.230782
H        2.713996   -3.459666   -0.153279
C        3.809234    1.707952    0.493592
H        5.609883   -0.341725    0.590210
H        5.077443   -2.743168    0.285748
C        2.764522    2.600927    0.410171
C        1.465465    2.117695    0.161162
H        4.821738    2.051902    0.684708
H        2.917636    3.667394    0.531519
H        0.629251    2.803705    0.091759
N        1.191580    0.826298    0.000201
F        0.685289   -1.858690   -0.326507
Pd      -0.722931    0.047256   -0.375047
C       -3.033615    0.587379   -0.678169
C       -1.986107    1.614789   -0.433968
H       -3.421345    0.622591   -1.701821
H       -2.490618   -0.468722   -0.702490
H       -2.001373    2.117608    0.535092
H       -1.714000    2.267888   -1.264519
C       -4.137883    0.422276    0.378022
H       -3.682675    0.402669    1.376578
H       -4.763383    1.323608    0.333620
C       -5.006742   -0.823819    0.167858
H       -4.371584   -1.720772    0.215725
H       -5.435553   -0.801603   -0.843294
C       -6.132130   -0.937219    1.201146
H       -6.805728   -0.074007    1.150970
H       -6.730820   -1.836778    1.027913
H       -5.732930   -0.992787    2.220674

36
Pd-E-t_151, G=-780.673898 a.u.
C       -3.635617   -1.219441    0.500361
C       -2.264293   -0.785543    0.216610
C       -4.636920   -0.299780    0.548530
C       -2.099236    0.643615    0.006292
C       -3.179197    1.597442    0.062660
C       -4.431703    1.130940    0.330512
C       -2.540713    2.877758   -0.208718
H       -3.019087    3.846199   -0.254355
C       -1.217435    2.603350   -0.393333
H       -5.648590   -0.632693    0.759245
H       -5.293117    1.790855    0.388408
H       -0.406346    3.282257   -0.616486
N       -0.950037    1.219621   -0.258868
H       -3.856714   -2.265366    0.671291
C       -1.160595   -2.949885    0.308821
H       -0.763469   -3.408274   -0.602856
H       -0.470919   -3.187370    1.125454
H       -2.140356   -3.378171    0.529345
N       -1.179668   -1.506479    0.127682
Pd       0.568831   -0.377298   -0.312879
C        2.919856   -0.590402   -0.672636
C        2.060665   -1.764739   -0.394828
H        3.278695   -0.561416   -1.706899
H        2.206929    0.380597   -0.689362
H        2.188908   -2.252115    0.573267
H        1.879753   -2.461128   -1.214374
C        4.006792   -0.225793    0.349983
H        3.582853   -0.277634    1.361100
H        4.776536   -1.006682    0.291283
C        4.644592    1.148542    0.114188
H        3.867537    1.924791    0.177494
H        5.044060    1.193216   -0.908285
C        5.761324    1.459618    1.115897
H        6.570300    0.723020    1.049526
H        6.193952    2.446711    0.925038
H        5.385695    1.452823    2.145903

38
Pd-E-t_152, G=-819.599236 a.u.
C       -4.243707    1.872958    0.241215
C       -2.899771    2.056742    0.015832
C       -1.830209    1.092765   -0.069030
C       -5.022602    0.702659    0.462188
C       -2.079392   -0.320782    0.090504
C       -4.589788   -0.600684    0.505376
C       -3.267905   -1.075786    0.339650
H       -4.822449    2.796219    0.253039
H       -6.086019    0.871919    0.613646
H       -5.344841   -1.364424    0.687774
C       -1.485179   -2.449494    0.177178
H       -0.802626   -3.287616    0.141148
C       -2.849694   -2.439684    0.389356
H       -3.488013   -3.296788    0.561276
N       -1.025688   -1.172553   -0.002190
N       -0.564428    1.426015   -0.295390
C       -0.191316    2.819016   -0.474818
H       -0.693670    3.281778   -1.338473
H       -0.416627    3.433032    0.411066
H        0.885308    2.876513   -0.650539
H       -2.598242    3.090135   -0.119119
Pd       0.760238   -0.275741   -0.356272
C        3.099851   -0.674248   -0.661583
C        2.129002   -1.787211   -0.437517
H        3.517194   -0.671811   -1.675081
H        2.501389    0.351586   -0.680592
H        2.224474   -2.319428    0.510901
H        1.955922   -2.457815   -1.280050
C        4.183220   -0.456635    0.404062
H        3.714649   -0.482230    1.396566
H        4.870663   -1.312787    0.360647
C        4.973831    0.846193    0.235924
H        4.280459    1.698342    0.284674
H        5.422999    0.872710   -0.767125
C        6.070115    1.020413    1.292169
H        6.799246    0.202280    1.245782
H        6.614500    1.960415    1.149040
H        5.646826    1.030486    2.303927

38
Pd-E-t_153, G=-819.615135 a.u.
C       -2.797031    2.306520    0.084910
C       -1.772058    1.339404   -0.037276
C       -2.185031   -0.043873    0.103919
C       -3.548306   -0.403657    0.351383
C       -4.524294    0.613892    0.462779
C       -4.127427    1.935161    0.327730
H       -2.552797    3.358275   -0.010716
C       -3.833853   -1.787197    0.470305
H       -5.560065    0.347976    0.650398
H       -4.873641    2.722555    0.412344
C       -2.829741   -2.724283    0.349317
C       -1.514123   -2.291620    0.106248
H       -4.858907   -2.097796    0.658489
H       -3.032812   -3.786809    0.437674
H       -0.695010   -2.993134    0.004513
N       -1.214857   -0.998867   -0.009984
N       -0.467548    1.567524   -0.268701
C       -0.030320    2.938472   -0.415227
H       -0.225952    3.542933    0.487693
H        1.047208    2.960017   -0.600339
H       -0.523755    3.450981   -1.259368
Pd       0.665201   -0.208423   -0.363622
C        2.961981   -0.755328   -0.688011
C        1.939176   -1.817763   -0.485661
H        3.372525   -0.741761   -1.703998
H        2.411602    0.308772   -0.680897
H        2.009416   -2.375039    0.450978
H        1.725206   -2.456217   -1.344218
C        4.057078   -0.606520    0.377169
H        3.592107   -0.640434    1.371045
H        4.710329   -1.487360    0.306589
C        4.896952    0.668835    0.239414
H        4.237698    1.545440    0.315438
H        5.342178    0.704891   -0.765076
C        6.003990    0.770529    1.293810
H        6.700301   -0.073920    1.221253
H        6.584041    1.692055    1.172968
H        5.585969    0.770009    2.307788

42
Pd-E-t_154, G=-859.264681 a.u.
C        4.359537    1.679237   -0.300285
C        2.998154    1.896082   -0.079400
C        1.946874    0.975189    0.013183
C        5.069706    0.487258   -0.492766
C        2.066285   -0.412354   -0.104522
C        4.580777   -0.815281   -0.512330
C        3.259489   -1.240147   -0.343554
H        4.963224    2.583369   -0.326494
H        2.720841    2.939477    0.037297
H        6.139767    0.596860   -0.646171
H        5.311657   -1.603904   -0.678861
N        0.987262   -1.233883   -0.000489
C        1.419689   -2.514896   -0.156853
H        0.717132   -3.336236   -0.109214
N        0.585882    1.480276    0.255285
C        0.503683    2.193200    1.561399
H        0.825539    1.522672    2.360831
H        1.121953    3.100181    1.578641
H       -0.536367    2.479261    1.733565
C        0.137660    2.365540   -0.856419
H        0.196497    1.819642   -1.800254
H       -0.900916    2.650159   -0.673299
H        0.741632    3.279426   -0.928540
C        2.790512   -2.570348   -0.367664
H        3.385951   -3.459876   -0.520907
Pd      -0.822826   -0.339582    0.339999
C       -3.151711   -0.752427    0.657319
C       -2.174265   -1.852370    0.444274
H       -3.542286   -0.726227    1.680109
H       -2.544276    0.279855    0.647709
H       -2.238953   -2.388108   -0.504237
H       -1.958253   -2.500300    1.294215
C       -4.247182   -0.547759   -0.399409
H       -3.796745   -0.596660   -1.399291
H       -4.933132   -1.401723   -0.322887
C       -5.030898    0.760041   -0.237026
H       -4.337250    1.610850   -0.317580
H       -5.457586    0.805194    0.774440
C       -6.149149    0.913031   -1.273094
H       -6.878965    0.099412   -1.190978
H       -6.686313    1.856665   -1.134408
H       -5.750146    0.902074   -2.294323

42
Pd-E-t_155, G=-859.303071 a.u.
C        2.915646    2.133238   -0.158770
C        1.890977    1.216613   -0.023957
C        2.184007   -0.171445   -0.122712
C        3.529346   -0.594124   -0.358822
C        4.550788    0.380663   -0.491161
C        4.246860    1.718757   -0.392589
H        2.705715    3.195777   -0.085288
C        3.783285   -1.985786   -0.450774
H        5.570564    0.053204   -0.670461
H        5.025753    2.467618   -0.493191
C        2.748726   -2.882267   -0.313177
C        1.448775   -2.391783   -0.082225
H        4.798381   -2.329004   -0.629813
H        2.908816   -3.952682   -0.377964
H        0.613872   -3.073567    0.030214
N        1.172968   -1.095620    0.009626
N        0.506755    1.629454    0.219411
C        0.388289    2.367930    1.508572
H        0.956253    3.306978    1.491077
H       -0.664664    2.599682    1.686072
H        0.759540    1.740533    2.321331
C       -0.007918    2.464117   -0.902596
H       -1.059755    2.693911   -0.716165
H        0.546124    3.407241   -0.993798
H        0.077693    1.907221   -1.837792
Pd      -0.704949   -0.270874    0.346076
C       -3.002809   -0.820446    0.689717
C       -1.965642   -1.864669    0.498752
H       -3.386654   -0.784113    1.714702
H       -2.450103    0.247166    0.647929
H       -2.004668   -2.427055   -0.436140
H       -1.707298   -2.475296    1.364928
C       -4.112945   -0.700023   -0.364341
H       -3.666607   -0.754447   -1.365766
H       -4.753746   -1.585398   -0.258401
C       -4.961713    0.570202   -0.232805
H       -4.313463    1.452753   -0.343604
H       -5.383378    0.622638    0.780394
C       -6.093183    0.634810   -1.263739
H       -6.779403   -0.212513   -1.152101
H       -6.677338    1.553181   -1.147749
H       -5.700992    0.614803   -2.287434

32
Pd-E-t_156, G=-761.253670 a.u.
C       -3.594780   -1.536428    0.578838
C       -2.256112   -1.009596    0.269291
C       -4.651665   -0.683652    0.608058
C       -2.187786    0.418766    0.016544
C       -3.318534    1.299839    0.052792
C       -4.536255    0.760813    0.344140
C       -2.753862    2.610491   -0.263616
H       -3.286268    3.549124   -0.335889
C       -1.414689    2.407958   -0.449889
H       -5.641726   -1.066979    0.835589
H       -5.439725    1.363114    0.389867
H       -0.646287    3.125843   -0.699506
N       -1.070177    1.049456   -0.275092
H       -3.698580   -2.597959    0.775647
O       -1.220019   -1.705118    0.215834
Pd       0.548824   -0.483796   -0.290162
C        2.890640   -0.729729   -0.636097
C        2.032407   -1.880106   -0.315082
H        3.239434   -0.726386   -1.674050
H        2.149748    0.244116   -0.690537
H        2.116561   -2.320420    0.679844
H        1.804726   -2.597330   -1.104384
C        3.966294   -0.300810    0.371592
H        3.547955   -0.336781    1.385375
H        4.757800   -1.060995    0.330324
C        4.562859    1.083651    0.091409
H        3.763925    1.838647    0.138521
H        4.954201    1.110195   -0.934781
C        5.676580    1.454215    1.075987
H        6.506185    0.739885    1.023685
H        6.078743    2.447665    0.854416
H        5.308220    1.465167    2.108502

34
Pd-E-t_157, G=-800.209163 a.u.
C       -4.157164    2.116585    0.066423
C       -2.806035    2.227894   -0.163853
C       -1.789634    1.210636   -0.173735
C       -4.974578    0.989800    0.362911
C       -2.084807   -0.169018    0.077914
C       -4.598966   -0.326895    0.498704
C       -3.298954   -0.869713    0.373608
H       -4.702851    3.057835    0.012987
H       -2.414412    3.220294   -0.373316
H       -6.031460    1.207757    0.497700
H       -5.388580   -1.040788    0.729253
C       -1.551512   -2.296729    0.308107
H       -0.898667   -3.159137    0.332218
C       -2.920383   -2.234037    0.515444
H       -3.579704   -3.061918    0.742223
O       -0.577738    1.546728   -0.415964
N       -1.050072   -1.056135    0.045364
Pd       0.743977   -0.189446   -0.366755
C        3.092769   -0.558037   -0.655641
C        2.128732   -1.664890   -0.362103
H        3.510631   -0.620192   -1.666882
H        2.486491    0.450969   -0.738474
H        2.227590   -2.138196    0.617009
H        1.957890   -2.387729   -1.161188
C        4.174072   -0.269846    0.395610
H        3.704729   -0.233464    1.387436
H        4.865194   -1.124058    0.407370
C        4.957660    1.023715    0.143574
H        4.259757    1.873148    0.136617
H        5.407480    0.987165   -0.858804
C        6.052171    1.270596    1.186997
H        6.785310    0.454713    1.194282
H        6.591850    2.201901    0.983024
H        5.628007    1.344984    2.195683

34
Pd-E-t_158, G=-800.225502 a.u.
C       -2.689571    2.478954   -0.076971
C       -1.710065    1.472269   -0.140018
C       -2.172141    0.120447    0.076340
C       -3.546546   -0.180923    0.339030
C       -4.480962    0.878332    0.388922
C       -4.036320    2.175418    0.181627
H       -2.374483    3.505774   -0.235316
C       -3.876574   -1.546331    0.533410
H       -5.526843    0.663868    0.587253
H       -4.753257    2.992657    0.219382
C       -2.900724   -2.517508    0.467093
C       -1.568498   -2.140576    0.204128
H       -4.910551   -1.816230    0.735296
H       -3.135788   -3.566850    0.613104
H       -0.774077   -2.875578    0.144744
N       -1.225850   -0.870754    0.017511
O       -0.451813    1.702311   -0.376931
Pd       0.653038   -0.108590   -0.376306
C        2.965518   -0.621607   -0.681901
C        1.947197   -1.682595   -0.424745
H        3.376033   -0.662759   -1.697100
H        2.408567    0.426601   -0.728193
H        2.022519   -2.193766    0.537735
H        1.736849   -2.365655   -1.249604
C        4.060583   -0.416369    0.374379
H        3.596078   -0.398190    1.368939
H        4.715861   -1.298186    0.350324
C        4.895556    0.852817    0.167353
H        4.232924    1.729415    0.195365
H        5.340732    0.835416   -0.837590
C        6.002072    1.015169    1.214650
H        6.701536    0.170557    1.188332
H        6.578521    1.930839    1.043352
H        5.583948    1.069051    2.227146

38
Pd-E-t_159, G=-839.854779 a.u.
C       -4.436505    1.705755    0.274821
C       -3.085838    1.973889    0.052932
C       -2.014803    1.075440   -0.036438
C       -5.115267    0.495253    0.470048
C       -2.087856   -0.325314    0.083781
C       -4.586943   -0.789195    0.491342
C       -3.251342   -1.173660    0.322602
H       -5.066004    2.592087    0.299569
H       -6.187576    0.576506    0.623204
H       -5.291624   -1.600976    0.659141
O       -0.740368    1.523942   -0.261334
N       -0.985412   -1.112105   -0.019424
C       -1.383882   -2.409599    0.140226
H       -0.659220   -3.211108    0.094150
C       -2.747878   -2.496645    0.349944
H       -3.324341   -3.398119    0.505326
C       -0.464437    2.932646   -0.422427
H       -0.729769    3.479570    0.486240
H        0.609097    2.995942   -0.591367
H       -1.000027    3.329312   -1.289005
H       -2.846500    3.023777   -0.064277
Pd       0.837127   -0.230944   -0.358347
C        3.174906   -0.644688   -0.661066
C        2.176635   -1.730539   -0.447955
H        3.573246   -0.639215   -1.681194
H        2.586283    0.385341   -0.662397
H        2.220460   -2.259831    0.505484
H        1.950241   -2.379165   -1.294876
C        4.266030   -0.460559    0.404822
H        3.804870   -0.485336    1.400580
H        4.929290   -1.333427    0.343630
C        5.085081    0.824382    0.233874
H        4.413195    1.693587    0.298886
H        5.521592    0.846198   -0.774102
C        6.197663    0.959153    1.278493
H        6.906402    0.125708    1.212273
H        6.760632    1.886550    1.133430
H        5.789355    0.971273    2.295928

38
Pd-E-t_160, G=-839.839638 a.u.
C       -4.451441    1.465587    0.228611
C       -3.048006    1.604815    0.006042
C       -2.065299    0.618365   -0.018477
C       -5.119862    0.301043    0.468003
C       -2.051487   -0.813913    0.151597
C       -4.577602   -1.020724    0.548798
C       -3.300871   -1.499215    0.418941
H       -5.027971    2.386329    0.201299
H       -6.193534    0.372200    0.616882
H       -5.320397   -1.789183    0.751343
O       -0.852794    1.215178   -0.268565
N       -0.896103   -1.452151    0.057295
H       -3.209192   -2.571807    0.535573
C       -0.851471   -2.907059    0.224893
H        0.174751   -3.249254    0.112836
H       -1.200265   -3.206951    1.221333
H       -1.461552   -3.417026   -0.531535
C       -1.058314    2.569428   -0.403063
C       -2.369007    2.853203   -0.245135
H       -2.828560    3.830252   -0.296501
H       -0.176613    3.157554   -0.604417
Pd       0.834954   -0.359686   -0.331917
C        3.205214   -0.532536   -0.655496
C        2.326664   -1.708498   -0.400972
H        3.588142   -0.512173   -1.681376
H        2.511001    0.428109   -0.673043
H        2.435460   -2.203615    0.565959
H        2.160597   -2.400354   -1.227892
C        4.283600   -0.207827    0.389559
H        3.839312   -0.253729    1.392236
H        5.033346   -1.008511    0.340712
C        4.962358    1.150246    0.174528
H        4.204709    1.946525    0.228327
H        5.381659    1.190704   -0.840148
C        6.067968    1.426309    1.198562
H        6.858294    0.668976    1.142244
H        6.529975    2.402727    1.022006
H        5.673346    1.423054    2.221444

38
Pd-E-t_161, G=-839.888429 a.u.
C       -2.972698    2.221683    0.117180
C       -1.943599    1.312177   -0.005018
C       -2.202250   -0.086220    0.103064
C       -3.541253   -0.523763    0.338860
C       -4.581154    0.434234    0.460765
C       -4.295429    1.773795    0.351260
H       -2.786326    3.285527    0.036574
C       -3.768107   -1.918767    0.440476
H       -5.595501    0.092008    0.639956
H       -5.085875    2.511519    0.443361
C       -2.717494   -2.798848    0.312319
C       -1.426376   -2.289983    0.081161
H       -4.777185   -2.279022    0.619582
H       -2.860448   -3.871195    0.384981
H       -0.580956   -2.959681   -0.023637
N       -1.172376   -0.988400   -0.020070
C       -0.290660    3.051288   -0.365215
H       -0.530596    3.587059    0.557791
H        0.783052    3.079555   -0.543498
H       -0.822076    3.489458   -1.214989
O       -0.629147    1.657048   -0.233023
Pd       0.721047   -0.171338   -0.360002
C        3.029415   -0.704814   -0.687933
C        1.981076   -1.741233   -0.491896
H        3.418930   -0.689238   -1.711320
H        2.484917    0.355212   -0.661444
H        2.005839   -2.292854    0.450037
H        1.717792   -2.357706   -1.352688
C        4.133538   -0.589087    0.373871
H        3.678594   -0.620826    1.372258
H        4.760783   -1.485941    0.285115
C        5.002219    0.666159    0.228492
H        4.366563    1.559583    0.322096
H        5.431378    0.696557   -0.782389
C        6.127364    0.728213    1.266454
H        6.801213   -0.131059    1.172258
H        6.726148    1.635647    1.140288
H        5.727836    0.730350    2.287402

36
Pd-E-t_162, G=-1067.291157 a.u.
C       -3.889718   -0.817412    0.456756
C       -2.487587   -0.572689    0.209442
C       -4.773309    0.227722    0.487661
C       -2.096825    0.802521    0.004662
C       -3.044031    1.891395    0.040875
C       -4.362502    1.597887    0.279960
C       -2.251853    3.075982   -0.208948
H       -2.603544    4.096896   -0.260414
C       -0.964857    2.638107   -0.367562
H       -5.824299    0.031334    0.674282
H       -5.117831    2.378484    0.317909
H       -0.075488    3.218983   -0.570411
N       -0.867594    1.243579   -0.236649
H       -4.243022   -1.830062    0.618065
C       -1.616712   -3.411440    0.361102
H       -2.685227   -3.531753    0.554939
H       -1.343063   -3.981425   -0.533740
H       -1.046441   -3.812075    1.206404
P       -1.170506   -1.651817    0.113886
Pd       0.658262   -0.354414   -0.317208
C        3.075470   -0.486320   -0.684981
C        2.215629   -1.681530   -0.432450
H        3.447676   -0.462835   -1.715276
H        2.398132    0.472181   -0.682533
H        2.357234   -2.189623    0.522853
H        2.063764   -2.369873   -1.264266
C        4.173981   -0.183788    0.349742
H        3.738543   -0.216539    1.357197
H        4.906641   -0.999697    0.297697
C        4.876478    1.160086    0.123137
H        4.135471    1.971281    0.178717
H        5.288649    1.187210   -0.894870
C        5.995616    1.418503    1.137197
H        6.769907    0.644821    1.079274
H        6.475992    2.384255    0.951381
H        5.608915    1.429546    2.163061

42
Pd-E-t_163, G=-1145.905658 a.u.
C        4.580565    1.276263   -0.407897
C        3.248214    1.640562   -0.194107
C        2.108125    0.837739   -0.054983
C        5.155668    0.006970   -0.543922
C        2.073100   -0.560545   -0.104679
C        4.531575   -1.236952   -0.499260
C        3.176135   -1.519507   -0.307296
H        5.276747    2.108913   -0.479309
H        3.084799    2.713530   -0.127361
H        6.230244   -0.007988   -0.705317
H        5.177063   -2.103262   -0.629619
N        0.914106   -1.270941    0.041001
C        1.224722   -2.593623   -0.056400
H        0.447772   -3.341047    0.031348
C        0.704599    2.713207    1.700429
H        0.926282    2.095423    2.575205
H        1.514998    3.434020    1.551974
H       -0.221687    3.263312    1.895613
C        0.275314    2.828703   -1.170725
H        0.222719    2.284347   -2.117782
H       -0.659873    3.383200   -1.041633
H        1.103100    3.543927   -1.210414
C        2.580908   -2.796003   -0.267461
H        3.083694   -3.746807   -0.379549
P        0.443333    1.632928    0.226140
Pd      -0.921101   -0.337665    0.355645
C       -3.212043   -0.884315    0.670670
C       -2.216771   -1.955516    0.496718
H       -3.601275   -0.820512    1.692096
H       -2.621753    0.191944    0.636642
H       -2.237379   -2.508798   -0.442612
H       -1.959005   -2.556830    1.367819
C       -4.300079   -0.713801   -0.398976
H       -3.842050   -0.791236   -1.393450
H       -4.981865   -1.568898   -0.300272
C       -5.092901    0.593384   -0.282387
H       -4.404744    1.445643   -0.385375
H       -5.526964    0.666674    0.724321
C       -6.205362    0.704773   -1.329969
H       -6.929823   -0.111328   -1.227184
H       -6.750414    1.648239   -1.224752
H       -5.799292    0.664771   -2.347699

42
Pd-E-t_164, G=-1145.943078 a.u.
C        3.184948    1.876225   -0.250252
C        2.067533    1.074816   -0.084540
C        2.215953   -0.343415   -0.134846
C        3.515072   -0.903090   -0.355258
C        4.628340   -0.038147   -0.519312
C        4.468411    1.327102   -0.468056
H        3.083979    2.957716   -0.213587
C        3.647834   -2.312685   -0.402437
H        5.608380   -0.476112   -0.685862
H        5.321190    1.986508   -0.593596
C        2.537630   -3.106021   -0.237004
C        1.290119   -2.489908   -0.023718
H        4.628713   -2.749273   -0.569127
H        2.597132   -4.188272   -0.266165
H        0.402854   -3.096203    0.109324
N        1.120017   -1.171276    0.027512
C        0.090506    2.918851   -1.197520
H        0.068251    2.365821   -2.140622
H       -0.880777    3.404247   -1.058246
H        0.864491    3.691299   -1.252114
P        0.384451    1.751876    0.201084
C        0.551895    2.856911    1.669029
H        1.308070    3.632595    1.510131
H       -0.411352    3.339383    1.863483
H        0.824422    2.264372    2.546774
Pd      -0.802349   -0.311820    0.355192
C       -3.061438   -0.962795    0.698495
C       -2.030623   -1.993646    0.532292
H       -3.440397   -0.888109    1.722974
H       -2.502373    0.142241    0.642236
H       -2.034191   -2.559233   -0.400217
H       -1.736688   -2.566669    1.411373
C       -4.161516   -0.836913   -0.364204
H       -3.710493   -0.921233   -1.361242
H       -4.820199   -1.707210   -0.243058
C       -4.986950    0.451412   -0.263743
H       -4.322385    1.319034   -0.389952
H       -5.412994    0.532320    0.745777
C       -6.111959    0.513286   -1.301935
H       -6.813666   -0.319297   -1.176275
H       -6.680482    1.444014   -1.208810
H       -5.714872    0.464662   -2.322797

32
Pd-E-t_165, G=-1084.241237 a.u.
C       -3.811761   -1.226976    0.531943
C       -2.430419   -0.851240    0.257388
C       -4.788978   -0.275551    0.543925
C       -2.190509    0.533861    0.012585
C       -3.225486    1.525963    0.027128
C       -4.509392    1.131799    0.288961
C       -2.538878    2.773785   -0.268595
H       -2.979182    3.758722   -0.346953
C       -1.213347    2.444288   -0.428496
H       -5.815397   -0.562375    0.748941
H       -5.333503    1.839911    0.313026
H       -0.380367    3.093946   -0.658089
N       -1.002905    1.077849   -0.256318
H       -4.040621   -2.269802    0.723997
S       -1.168415   -1.958160    0.222556
Pd       0.594193   -0.444375   -0.289993
C        2.996039   -0.576389   -0.659232
C        2.149167   -1.763017   -0.356251
H        3.361454   -0.582280   -1.692103
H        2.292031    0.373314   -0.693365
H        2.281711   -2.229893    0.621553
H        1.980542   -2.482684   -1.158351
C        4.087919   -0.206369    0.358938
H        3.658011   -0.217137    1.369029
H        4.842059   -1.003728    0.330492
C        4.753217    1.147043    0.082569
H        3.990910    1.939770    0.115374
H        5.159032    1.150711   -0.938342
C        5.870382    1.469255    1.080359
H        6.665061    0.715320    1.042923
H        6.323332    2.440941    0.859773
H        5.489292    1.503444    2.107798

34
Pd-E-t_166, G=-1123.187779 a.u.
C        4.474721   -1.753437    0.243961
C        3.142687   -2.035568    0.009869
C        2.013695   -1.171265   -0.075091
C        5.137300   -0.524319    0.472048
C        2.097000    0.237695    0.082588
C        4.586224    0.738394    0.516562
C        3.234295    1.097629    0.345397
H        5.125116   -2.626677    0.254392
H        2.904502   -3.086182   -0.134990
H        6.211109   -0.591040    0.630427
H        5.269603    1.564807    0.706213
C        1.350451    2.313524    0.179599
H        0.609363    3.100594    0.145671
C        2.713490    2.415458    0.399772
H        3.278281    3.320895    0.579084
N        0.980484    1.015408   -0.009780
S        0.475373   -1.904739   -0.388413
Pd      -0.837355    0.157125   -0.375966
C       -3.143543    0.665688   -0.646520
C       -2.150289    1.744508   -0.405537
H       -3.564123    0.690814   -1.657991
H       -2.567844   -0.386620   -0.699709
H       -2.204944    2.247802    0.561050
H       -1.944806    2.421889   -1.234544
C       -4.219932    0.434742    0.423527
H       -3.742679    0.433039    1.412064
H       -4.898631    1.298709    0.403876
C       -5.024251   -0.856387    0.231838
H       -4.339221   -1.715637    0.256937
H       -5.480918   -0.855555   -0.768130
C       -6.114639   -1.041584    1.292215
H       -6.835696   -0.215225    1.269544
H       -6.669415   -1.972578    1.132030
H       -5.683994   -1.079284    2.300182

34
Pd-E-t_167, G=-1123.210564 a.u.
C        3.051584   -2.277975    0.079345
C        1.959267   -1.417621   -0.041891
C        2.213330   -0.013184    0.098411
C        3.543259    0.465008    0.351439
C        4.610203   -0.458376    0.464066
C        4.353924   -1.807623    0.327993
H        2.879628   -3.345165   -0.023933
C        3.735179    1.861926    0.479322
H        5.613413   -0.088496    0.655616
H        5.166076   -2.525065    0.412625
C        2.666888    2.720483    0.361425
C        1.390259    2.182876    0.113706
H        4.736305    2.240569    0.670970
H        2.783317    3.795160    0.454362
H        0.527271    2.829659    0.015716
N        1.168825    0.877643   -0.012412
S        0.348987   -2.037229   -0.354086
Pd      -0.737528    0.113890   -0.377688
C       -3.004804    0.730363   -0.671682
C       -1.981997    1.777654   -0.450702
H       -3.414563    0.735006   -1.687715
H       -2.458880   -0.352557   -0.696432
H       -2.022965    2.303140    0.505022
H       -1.745236    2.424615   -1.295947
C       -4.092775    0.547610    0.395435
H       -3.622915    0.564542    1.387298
H       -4.754714    1.423394    0.345602
C       -4.919854   -0.733243    0.233265
H       -4.251564   -1.603858    0.289103
H       -5.368301   -0.752167   -0.770243
C       -6.022077   -0.866653    1.289065
H       -6.727027   -0.027760    1.236838
H       -6.593175   -1.791168    1.150555
H       -5.600257   -0.884096    2.301304

38
Pd-E-t_168, G=-1162.841668 a.u.
C        4.551331    1.409491   -0.644160
C        3.214798    1.776673   -0.473923
C        2.095938    0.970283   -0.228929
C        5.145283    0.141536   -0.645203
C        2.066792   -0.424647   -0.127904
C        4.536696   -1.098731   -0.474232
C        3.185351   -1.377703   -0.249631
H        5.231594    2.240291   -0.815878
H        3.016072    2.842045   -0.554570
H        6.219414    0.124719   -0.808338
H        5.191921   -1.966234   -0.518857
C        1.257045   -2.453284    0.142431
H        0.494046   -3.198861    0.321098
C        2.611887   -2.653600   -0.070039
H        3.131558   -3.601692   -0.089351
N        0.926375   -1.130533    0.111013
S        0.503235    1.829220   -0.100994
C        0.719811    2.760014    1.472290
H       -0.218899    3.295136    1.634366
H        0.909593    2.078034    2.302122
H        1.531325    3.482594    1.367884
Pd      -0.902998   -0.186607    0.328814
C       -3.210664   -0.656717    0.684055
C       -2.201899   -1.739248    0.621615
H       -3.613442   -0.510598    1.691893
H       -2.631073    0.393156    0.554732
H       -2.223224   -2.386466   -0.256255
H       -1.958304   -2.257936    1.548826
C       -4.292051   -0.610179   -0.405766
H       -3.823263   -0.771161   -1.385020
H       -4.959895   -1.464322   -0.232241
C       -5.106263    0.689042   -0.417364
H       -4.430543    1.538735   -0.595881
H       -5.549791    0.849076    0.575089
C       -6.211409    0.683120   -1.478456
H       -6.923604   -0.131776   -1.304712
H       -6.771847    1.623223   -1.465199
H       -5.795964    0.555866   -2.485052

38
Pd-E-t_169, G=-1162.878334 a.u.
C       -3.103116   -2.005856   -0.638817
C       -2.026946   -1.209824   -0.291526
C       -2.186079    0.202335   -0.186870
C       -3.484486    0.761709   -0.415977
C       -4.568775   -0.091406   -0.749497
C       -4.382387   -1.449372   -0.861990
H       -2.961919   -3.077434   -0.744880
C       -3.642397    2.164817   -0.301149
H       -5.545891    0.350819   -0.920713
H       -5.209113   -2.099955   -1.127763
C       -2.559980    2.949538    0.020476
C       -1.311629    2.332225    0.219791
H       -4.621517    2.604202   -0.470185
H       -2.642233    4.026156    0.118738
H       -0.442769    2.930691    0.464757
N       -1.118564    1.019044    0.120965
S       -0.423946   -1.975965   -0.016555
C       -0.651774   -2.711278    1.657638
H       -1.424140   -3.481318    1.609927
H        0.302786   -3.171647    1.924087
H       -0.915268   -1.944708    2.387610
Pd       0.790804    0.145405    0.344360
C        3.078221    0.721662    0.670945
C        2.029571    1.760611    0.618234
H        3.495392    0.586988    1.674510
H        2.530021   -0.354074    0.550559
H        2.011850    2.403869   -0.262963
H        1.775367    2.269540    1.548544
C        4.146219    0.702002   -0.432444
H        3.661378    0.848667   -1.406063
H        4.791995    1.574665   -0.267327
C        4.995733   -0.574392   -0.451763
H        4.341835   -1.442556   -0.621862
H        5.454736   -0.720479    0.535765
C        6.088134   -0.538968   -1.525383
H        6.779547    0.295431   -1.360540
H        6.674224   -1.463275   -1.517326
H        5.657944   -0.424883   -2.527326

32
Pd-E-t_170, G=-1146.482027 a.u.
C        3.602034   -1.816277    0.190113
C        2.380608   -1.188657    0.032541
C        2.257701    0.195751    0.119162
C        3.411322    1.002149    0.376512
C        4.656936    0.367431    0.537630
C        4.740586   -1.017620    0.444337
H        5.551184    0.953712    0.733999
H        5.700893   -1.510312    0.568279
C        1.566631    2.281593    0.163620
H        0.853593    3.093705    0.105711
N        1.145011    0.981688   -0.008333
C        2.926017    2.348363    0.398570
H        3.503445    3.248113    0.565589
H        3.684565   -2.895627    0.120259
Cl       0.882313   -2.114607   -0.292845
Pd      -0.625543    0.074508   -0.372807
C       -2.964601    0.608682   -0.690347
C       -1.891142    1.631620   -0.459871
H       -3.379059    0.667010   -1.703329
H       -2.465757   -0.447640   -0.715965
H       -1.926019    2.162722    0.492965
H       -1.641760    2.283094   -1.297971
C       -4.062844    0.506173    0.378304
H       -3.592287    0.463670    1.369298
H       -4.647285    1.435954    0.348708
C       -4.996758   -0.695681    0.192931
H       -4.405028   -1.621953    0.226811
H       -5.447614   -0.655407   -0.808702
C       -6.103278   -0.758024    1.250824
H       -6.734149    0.138518    1.218405
H       -6.751223   -1.627365    1.095098
H       -5.682205   -0.832064    2.260694

32
Pd-E-t_171, G=-786.113267 a.u.
C       -3.388132    2.085938    0.020444
C       -2.246019    1.325664   -0.077272
C       -2.265509   -0.050468    0.102447
C       -3.484025   -0.726790    0.397406
C       -4.663457    0.041683    0.500552
C       -4.604311    1.417936    0.314066
H       -5.614542   -0.434959    0.724103
H       -5.511783    2.009962    0.393270
C       -1.753280   -2.177821    0.286745
H       -1.114947   -3.052008    0.289191
N       -1.220822   -0.934145    0.036717
C       -3.116910   -2.106772    0.510903
H       -3.769921   -2.941618    0.729030
H       -3.351095    3.160419   -0.123759
F       -1.005919    1.891374   -0.362325
Pd       0.550840   -0.071617   -0.372871
C        2.914765   -0.539939   -0.682307
C        1.862101   -1.577071   -0.398228
H        3.327183   -0.642502   -1.692673
H        2.396313    0.497018   -0.753231
H        1.916432   -2.064763    0.576891
H        1.628660   -2.275185   -1.202992
C        4.016450   -0.372903    0.374780
H        3.550177   -0.287773    1.365107
H        4.612753   -1.295527    0.387805
C        4.933293    0.830488    0.125359
H        4.329137    1.749302    0.116012
H        5.380185    0.746402   -0.875297
C        6.043485    0.960343    1.173250
H        6.686553    0.071970    1.182295
H        6.678633    1.829530    0.971036
H        5.625952    1.079018    2.180321

40
Pd-E-t_172, G=-820.773118 a.u.
C       -3.623240   -0.886889    0.516685
C       -2.305093   -0.548217    0.229848
C       -1.988854    0.786152   -0.010302
C       -2.966114    1.826934    0.025473
C       -4.295637    1.467080    0.317553
C       -4.605627    0.130043    0.557075
H       -3.912908   -1.916419    0.709926
H       -5.080540    2.219069    0.357878
H       -5.631716   -0.148922    0.782582
C       -0.913539    2.625622   -0.459768
H       -0.063391    3.253331   -0.702381
C       -0.991908   -2.199104    1.458943
H       -0.128633   -2.866009    1.395998
H       -0.820598   -1.450118    2.233453
H       -1.882905   -2.785742    1.718552
N       -0.747481    1.271870   -0.304006
N       -1.180952   -1.509827    0.154437
C       -1.420364   -2.512064   -0.918541
H       -0.558217   -3.179434   -0.991732
H       -2.318330   -3.104742   -0.699749
H       -1.560507   -1.989438   -1.865863
C       -2.232091    3.017602   -0.272269
H       -2.616096    4.027291   -0.341056
Pd       0.607854   -0.341809   -0.324750
C        2.946740   -0.572561   -0.684354
C        2.098542   -1.756278   -0.389829
H        3.325125   -0.559223   -1.712646
H        2.238820    0.398922   -0.723861
H        2.266924   -2.238320    0.575818
H        1.958910   -2.471661   -1.202105
C        4.027787   -0.191018    0.336438
H        3.595583   -0.233308    1.344672
H        4.808047   -0.963810    0.296689
C        4.655508    1.187261    0.097371
H        3.869848    1.954727    0.143257
H        5.067151    1.227841   -0.921098
C        5.756742    1.523097    1.108315
H        6.574110    0.792988    1.063016
H        6.183264    2.513372    0.914962
H        5.366684    1.522577    2.133349

34
Pd-E-t_173, G=-800.209163 a.u.
C       -4.157166    2.116589    0.066420
C       -2.806034    2.227896   -0.163835
C       -1.789631    1.210638   -0.173715
C       -4.974587    0.989802    0.362882
C       -2.084808   -0.169018    0.077918
C       -4.598977   -0.326895    0.498663
C       -3.298964   -0.869714    0.373581
H       -4.702850    3.057842    0.012988
H       -2.414404    3.220298   -0.373282
H       -6.031471    1.207759    0.497657
H       -5.388596   -1.040790    0.729189
C       -1.551526   -2.296735    0.308089
H       -0.898684   -3.159147    0.332203
C       -2.920400   -2.234040    0.515404
H       -3.579727   -3.061922    0.742162
O       -0.577735    1.546732   -0.415929
N       -1.050077   -1.056140    0.045376
Pd       0.743975   -0.189441   -0.366728
C        3.092757   -0.558035   -0.655634
C        2.128725   -1.664887   -0.362084
H        3.510590   -0.620176   -1.666887
H        2.486478    0.450978   -0.738433
H        2.227591   -2.138189    0.617029
H        1.957878   -2.387730   -1.161164
C        4.174093   -0.269855    0.395587
H        3.704782   -0.233488    1.387429
H        4.865216   -1.124066    0.407313
C        4.957672    1.023710    0.143544
H        4.259767    1.873143    0.136622
H        5.407458    0.987175   -0.858849
C        6.052216    1.270576    1.186935
H        6.785355    0.454692    1.194186
H        6.591889    2.201884    0.982958
H        5.628085    1.344951    2.195637

36
Pd-E-t_174, G=-801.367433 a.u.
C       -3.358156    1.855067    0.171991
C       -2.189333    1.127577    0.021828
C       -2.229894   -0.264178    0.125082
C       -3.433670   -0.972983    0.381260
C       -4.622342   -0.224918    0.533616
C       -4.568624    1.157698    0.428284
H       -5.569748   -0.720471    0.730647
H       -5.479161    1.739713    0.544223
C       -1.684701   -2.391820    0.177950
H       -1.034126   -3.255437    0.125219
N       -1.173764   -1.127645    0.002537
O       -0.911267    1.636766   -0.232183
C       -3.049350   -2.352626    0.410206
H       -3.690764   -3.207848    0.579200
C       -0.770847    3.046487   -0.366113
H        0.285516    3.235551   -0.563190
H       -1.375218    3.418092   -1.202001
H       -1.071432    3.555075    0.557533
H       -3.368778    2.937116    0.098889
Pd       0.576900   -0.198223   -0.356676
C        2.941266   -0.624368   -0.698906
C        1.904179   -1.691091   -0.476806
H        3.352041   -0.653829   -1.714784
H        2.406969    0.411001   -0.701163
H        1.976379   -2.239456    0.464473
H        1.685926   -2.343685   -1.323067
C        4.045071   -0.506194    0.362099
H        3.581784   -0.494354    1.357422
H        4.657110   -1.417290    0.313143
C        4.941764    0.725626    0.190468
H        4.323036    1.633443    0.243924
H        5.385828    0.715657   -0.815008
C        6.054319    0.804480    1.241005
H        6.711310   -0.072136    1.189054
H        6.675143    1.695244    1.095370
H        5.639181    0.848715    2.255110

36
Pd-E-t_175, G=-801.350746 a.u.
C       -3.282902    1.472679    0.165324
C       -2.221804    0.600117   -0.050764
C       -2.201331   -0.789237    0.174406
C       -3.426708   -1.273207    0.695000
C       -4.525718   -0.419879    0.913663
C       -4.493817    0.948854    0.661880
H       -3.529624   -2.327792    0.924890
H       -5.438941   -0.861640    1.306079
H       -5.355146    1.581556    0.849459
C       -1.056493   -2.911870    0.218375
H       -0.140223   -3.373123   -0.155156
H       -1.107574   -3.083977    1.308106
H       -1.902909   -3.448041   -0.239704
C       -1.489406    2.618013   -0.588736
H       -0.726798    3.294800   -0.942227
N       -1.082178   -1.510236   -0.142657
O       -1.110908    1.289310   -0.510894
C       -2.776231    2.781150   -0.200114
H       -3.311155    3.720848   -0.171141
Pd       0.569139   -0.359161   -0.440546
C        3.017117   -0.528894   -0.590532
C        2.076070   -1.666368   -0.280057
H        3.507240   -0.658098   -1.563162
H        2.388730    0.423666   -0.771807
H        2.149147   -2.078873    0.728762
H        1.998450   -2.448093   -1.038078
C        4.024736   -0.158483    0.507461
H        3.489336   -0.053740    1.460505
H        4.717801   -1.002301    0.630003
C        4.818148    1.120453    0.214579
H        4.118317    1.960630    0.096229
H        5.336127    1.014891   -0.749214
C        5.836607    1.455634    1.309184
H        6.571450    0.649969    1.427022
H        6.384640    2.374676    1.074040
H        5.343621    1.599470    2.278263

40
Pd-E-t_176, G=-1107.431512 a.u.
C       -3.814014   -0.659427    0.475879
C       -2.463521   -0.402559    0.218981
C       -2.061998    0.927532    0.009296
C       -2.985635    2.021283    0.049622
C       -4.335075    1.729662    0.310120
C       -4.733603    0.407139    0.518706
H       -4.165964   -1.675058    0.643648
H       -5.075149    2.526186    0.350953
H       -5.779801    0.190911    0.719549
C       -0.893707    2.728077   -0.382367
H       -0.009819    3.318473   -0.596628
C       -1.031234   -2.544286    1.676413
H       -0.224891   -3.282962    1.629832
H       -0.839388   -1.863452    2.509723
H       -1.982724   -3.059468    1.848810
N       -0.792172    1.362709   -0.253407
C       -1.511334   -2.840174   -1.164469
H       -0.708388   -3.580485   -1.236666
H       -2.448404   -3.347934   -0.910400
H       -1.625471   -2.346647   -2.133060
C       -2.192146    3.181601   -0.209548
H       -2.526398    4.209710   -0.262644
P       -1.093051   -1.574089    0.109370
Pd       0.664887   -0.197084   -0.333737
C        3.124006   -0.377300   -0.712905
C        2.202407   -1.545706   -0.442850
H        3.526355   -0.406086   -1.732979
H        2.512419    0.599420   -0.730856
H        2.390458   -2.063019    0.501628
H        2.098316   -2.254497   -1.266991
C        4.236291   -0.139521    0.320742
H        3.790088   -0.119713    1.324492
H        4.914231   -1.004138    0.298961
C        5.035480    1.147659    0.085449
H        4.350949    2.007785    0.109786
H        5.466711    1.127723   -0.925538
C        6.152341    1.355449    1.113806
H        6.872495    0.528326    1.090126
H        6.703327    2.282568    0.920653
H        5.747645    1.414021    2.131572

34
Pd-E-t_177, G=-1123.187779 a.u.
C        4.474699   -1.753458    0.243944
C        3.142659   -2.035578    0.009868
C        2.013674   -1.171267   -0.075086
C        5.137292   -0.524346    0.472014
C        2.096992    0.237692    0.082595
C        4.586228    0.738373    0.516528
C        3.234301    1.097619    0.345381
H        5.125085   -2.626705    0.254376
H        2.904464   -3.086190   -0.134985
H        6.211103   -0.591075    0.630376
H        5.269619    1.564780    0.706160
C        1.350464    2.313525    0.179608
H        0.609381    3.100600    0.145692
C        2.713507    2.415451    0.399759
H        3.278308    3.320884    0.579059
N        0.980480    1.015411   -0.009758
S        0.475349   -1.904733   -0.388421
Pd      -0.837370    0.157136   -0.375942
C       -3.143521    0.665744   -0.646511
C       -2.150282    1.744553   -0.405505
H       -3.564078    0.690856   -1.657991
H       -2.567795   -0.386587   -0.699706
H       -2.204927    2.247825    0.561093
H       -1.944771    2.421939   -1.234501
C       -4.219919    0.434752    0.423516
H       -3.742688    0.433075    1.412064
H       -4.898656    1.298690    0.403846
C       -5.024181   -0.856411    0.231815
H       -4.339116   -1.715632    0.256942
H       -5.480820   -0.855607   -0.768165
C       -6.114589   -1.041642    1.292165
H       -6.835680   -0.215312    1.269466
H       -6.669323   -1.972660    1.131973
H       -5.683970   -1.079314    2.300144

36
Pd-E-t_178, G=-1124.364638 a.u.
C        3.481205    1.574712   -0.737024
C        2.268791    1.002705   -0.359965
C        2.197406   -0.383431   -0.180526
C        3.337300   -1.227579   -0.359944
C        4.555224   -0.626273   -0.723176
C        4.616173    0.754183   -0.906955
H        5.447507   -1.231339   -0.867289
H        5.556931    1.215232   -1.195795
C        1.523684   -2.438800    0.210431
H        0.823260   -3.223884    0.464914
N        1.104467   -1.127858    0.168954
C        2.866912   -2.553682   -0.096130
H        3.440226   -3.471093   -0.125075
H        3.553720    2.646186   -0.902163
S        0.753045    1.933565   -0.115238
C        1.028943    2.652323    1.556867
H        0.113546    3.177648    1.842977
H        1.248094    1.861618    2.276363
H        1.857776    3.362080    1.511265
Pd      -0.658415   -0.138935    0.344207
C       -2.994686   -0.591553    0.715876
C       -1.953462   -1.664665    0.689540
H       -3.425059   -0.450434    1.714115
H       -2.462505    0.450460    0.562583
H       -1.988412   -2.353219   -0.156175
H       -1.732670   -2.162181    1.634101
C       -4.074180   -0.636796   -0.375413
H       -3.589667   -0.793116   -1.348051
H       -4.699228   -1.521339   -0.191198
C       -4.956987    0.615580   -0.429014
H       -4.324911    1.495364   -0.617872
H       -5.421663    0.775815    0.554305
C       -6.046988    0.530987   -1.502506
H       -6.716902   -0.318412   -1.321689
H       -6.658293    1.439899   -1.519570
H       -5.610651    0.403412   -2.500521

40
Pd-E-t_179, G=-841.032170 a.u.
C       -3.126425    1.724863    0.054680
C       -2.103145    0.769994    0.005867
C       -2.277532   -0.590301    0.214333
C       -3.584209   -1.002351    0.491711
C       -4.636395   -0.070959    0.549153
C       -4.429264    1.290360    0.334549
H       -3.802254   -2.050996    0.666451
H       -5.636639   -0.431019    0.767389
H       -5.256005    1.991424    0.383297
C       -1.335744   -2.509339   -0.952073
H       -0.458674   -3.155824   -1.014060
H       -2.217746   -3.125207   -0.742072
H       -1.477201   -1.990282   -1.901162
C       -1.170681    2.737623   -0.414066
H       -0.313390    3.350983   -0.642889
N       -1.124834   -1.503329    0.135860
C       -0.929926   -2.204397    1.443645
H       -1.806112   -2.815801    1.688041
H       -0.054536   -2.852278    1.373200
H       -0.776949   -1.464468    2.230587
O       -0.900424    1.373525   -0.279534
C       -2.482505    2.992542   -0.223360
H       -2.950011    3.966022   -0.272631
Pd       0.657960   -0.319799   -0.318876
C        3.017457   -0.516473   -0.682056
C        2.145641   -1.685759   -0.394011
H        3.376260   -0.505917   -1.716849
H        2.318366    0.447421   -0.699707
H        2.274117   -2.167279    0.577423
H        1.964995   -2.390023   -1.207427
C        4.114307   -0.167892    0.336319
H        3.691677   -0.202579    1.348768
H        4.868347   -0.964220    0.282187
C        4.777838    1.191883    0.086868
H        4.015638    1.983340    0.145717
H        5.175142    1.220147   -0.936964
C        5.903004    1.489952    1.083039
H        6.697611    0.737646    1.020509
H        6.353559    2.466869    0.882114
H        5.530335    1.499396    2.114043

34
Pd-E-t_180, G=-820.430542 a.u.
C       -4.042580    2.270534   -0.029713
C       -2.685903    2.269265   -0.231196
C       -1.742938    1.177569   -0.194513
C       -4.954676    1.212876    0.277290
C       -2.193819   -0.157065    0.089539
C       -4.694722   -0.119664    0.454642
C       -3.421149   -0.752023    0.368030
H       -4.511951    3.247607   -0.118557
H       -2.210293    3.220084   -0.456485
H       -5.992199    1.518118    0.381842
H       -5.533972   -0.770507    0.684595
C       -1.820501   -2.334040    0.386071
H       -1.165002   -3.190002    0.427069
C       -3.149589   -2.157457    0.554941
H       -3.874537   -2.925302    0.786738
O       -0.516525    1.400578   -0.413988
O       -1.212714   -1.130475    0.101333
Pd       0.853736   -0.292332   -0.349712
C        3.176810   -0.647087   -0.629775
C        2.278230   -1.764928   -0.329978
H        3.544148   -0.645168   -1.661142
H        2.453961    0.354903   -0.705203
H        2.329196   -2.204388    0.667887
H        2.051545   -2.473986   -1.127374
C        4.233165   -0.229978    0.401644
H        3.793017   -0.265934    1.406016
H        5.018102   -0.997955    0.372192
C        4.848144    1.150149    0.138853
H        4.055918    1.912213    0.173615
H        5.260211    1.176510   -0.879163
C        5.945645    1.504654    1.147147
H        6.769350    0.782531    1.108531
H        6.361321    2.495028    0.937541
H        5.556547    1.515884    2.172012

32
Pd-E-t_181, G=-781.942426 a.u.
C       -2.212283   -2.175752    0.464564
C       -3.503234   -1.805399    0.633431
C       -3.585465   -0.373263    0.405926
C       -2.286191    0.019223    0.106666
C       -4.582419    0.620387    0.415983
C       -1.813395    1.305541   -0.196512
C       -2.844174    2.273016   -0.175992
C       -4.174885    1.923643    0.121785
H       -5.618440    0.388664    0.640715
H       -1.688506   -3.116450    0.529758
H       -4.313868   -2.473825    0.891743
H       -4.920989    2.715181    0.121057
O       -1.424748   -1.077933    0.137636
O       -0.543868    1.524988   -0.461420
H       -2.584595    3.304110   -0.397765
Pd       0.569403   -0.272093   -0.352278
C        2.867408   -0.713691   -0.642899
C        1.936398   -1.809926   -0.323140
H        3.257081   -0.753255   -1.665628
H        2.202239    0.311239   -0.744597
H        2.008467   -2.249715    0.673138
H        1.714169   -2.531388   -1.110204
C        3.939079   -0.333926    0.386697
H        3.487765   -0.331242    1.386947
H        4.692338   -1.134166    0.382510
C        4.616770    1.014416    0.115012
H        3.857187    1.808570    0.125595
H        5.044548    1.009135   -0.897468
C        5.713719    1.341398    1.133262
H        6.506112    0.583030    1.122414
H        6.176327    2.310231    0.916798
H        5.308594    1.385696    2.151360

32
Pd-E-t_182, G=-1166.713608 a.u.
C       -1.223793    2.442277   -0.459277
C       -2.524636    2.763713   -0.306437
C       -3.234735    1.539067    0.003603
C       -2.254289    0.538654    0.011181
C       -4.564558    1.180924    0.270210
C       -2.544575   -0.789213    0.270389
C       -3.858556   -1.150974    0.534972
C       -4.855187   -0.156385    0.531376
H       -5.351955    1.927293    0.273244
H       -0.333989    3.005689   -0.691510
H       -2.945374    3.755097   -0.400996
H       -5.878146   -0.452312    0.739567
O       -1.017233    1.068830   -0.269114
H       -4.112128   -2.185121    0.741076
Cl      -1.232308   -1.989760    0.256768
Pd       0.700669   -0.499214   -0.294175
C        3.070665   -0.606482   -0.647483
C        2.260441   -1.801815   -0.345183
H        3.418573   -0.581588   -1.685713
H        2.299586    0.320251   -0.679193
H        2.366867   -2.252695    0.643221
H        2.068908   -2.515832   -1.147421
C        4.136268   -0.165833    0.368360
H        3.718578   -0.224859    1.381305
H        4.946473   -0.905274    0.316645
C        4.696240    1.236861    0.103568
H        3.878149    1.970427    0.162077
H        5.084510    1.285906   -0.922846
C        5.802186    1.622691    1.091074
H        6.649706    0.930804    1.027632
H        6.177808    2.628651    0.880461
H        5.435961    1.611769    2.124213

32
Pd-E-t_183, G=-806.341365 a.u.
C       -1.476709    2.394841   -0.457904
C       -2.802569    2.568270   -0.273574
C       -3.368849    1.271494    0.046036
C       -2.281775    0.394065    0.024113
C       -4.639876    0.751530    0.342441
C       -2.410833   -0.955657    0.280720
C       -3.650548   -1.485713    0.573614
C       -4.759294   -0.613048    0.600354
H       -5.512848    1.394824    0.370708
H       -0.661161    3.055177   -0.706959
H       -3.330215    3.508526   -0.353670
H       -5.734550   -1.028979    0.830536
O       -1.113324    1.051655   -0.280448
H       -3.759401   -2.545487    0.776155
F       -1.264221   -1.736325    0.231111
Pd       0.635807   -0.492639   -0.295695
C        2.989658   -0.724421   -0.626367
C        2.130848   -1.870018   -0.305372
H        3.333337   -0.718995   -1.666123
H        2.229680    0.236827   -0.680880
H        2.193697   -2.298440    0.697102
H        1.892824   -2.586382   -1.093624
C        4.056445   -0.278613    0.383514
H        3.639559   -0.323192    1.397307
H        4.858731   -1.027447    0.337436
C        4.630590    1.115159    0.101517
H        3.820333    1.857727    0.154275
H        5.016767    1.148566   -0.926260
C        5.742950    1.499176    1.082415
H        6.583104    0.797964    1.024003
H        6.128188    2.498865    0.860089
H        5.379184    1.503140    2.116421

36
Pd-E-t_184, G=-821.608089 a.u.
C       -1.247160    2.604957   -0.401464
C       -2.562396    2.847454   -0.217420
C       -3.201012    1.575064    0.057093
C       -2.170991    0.635611    0.012681
C       -4.504087    1.125787    0.330100
C       -2.342483   -0.726772    0.220069
C       -3.633996   -1.167398    0.489744
C       -4.693422   -0.235626    0.540711
H       -5.339043    1.816606    0.375380
H       -0.394318    3.226109   -0.625330
H       -3.036745    3.817560   -0.268997
H       -5.690053   -0.608858    0.753167
O       -0.964921    1.241512   -0.265954
O       -1.198645   -1.517431    0.136460
H       -3.843285   -2.216290    0.662069
C       -1.348497   -2.939224    0.341954
H       -1.733097   -3.128670    1.347735
H       -2.020726   -3.353302   -0.414398
H       -0.354439   -3.368624    0.234480
Pd       0.660411   -0.394645   -0.322250
C        3.003546   -0.616292   -0.667375
C        2.141657   -1.778784   -0.394271
H        3.353356   -0.574686   -1.704121
H        2.261447    0.349998   -0.683223
H        2.231032   -2.256079    0.583628
H        1.926236   -2.464932   -1.214887
C        4.076986   -0.229607    0.359822
H        3.656617   -0.306307    1.370415
H        4.868127   -0.987945    0.287425
C        4.674039    1.165074    0.135739
H        3.875205    1.917636    0.214277
H        5.065565    1.233106   -0.888369
C        5.787542    1.493876    1.135242
H        6.617091    0.782363    1.053349
H        6.189421    2.495384    0.953965
H        5.418900    1.463215    2.167141

38
Pd-E-t_185, G=-1126.427513 a.u.
C       -4.315503    1.749900    0.630378
C       -3.013507    1.946734    0.242026
C       -1.982889    1.008304   -0.114205
C       -5.075463    0.548921    0.799956
C       -2.213707   -0.393898    0.053067
C       -4.649063   -0.743117    0.683248
C       -3.323637   -1.176616    0.371957
H       -4.873298    2.662719    0.826411
H       -2.716354    2.988702    0.174093
H       -6.118869    0.694345    1.066187
H       -5.372849   -1.532898    0.865949
C       -1.566880   -2.541662    0.054069
H       -0.815362   -3.306088   -0.063419
C       -2.881992   -2.548936    0.355308
H       -3.491607   -3.419086    0.555112
O       -1.132134   -1.244441   -0.133067
P       -0.458128    1.497957   -0.827279
C       -0.239572    3.313678   -0.523510
H        0.753873    3.580373   -0.895252
H       -0.971428    3.907334   -1.079818
H       -0.290926    3.568108    0.539948
Pd       0.970628   -0.400044   -0.459674
C        3.277511   -0.942934   -0.465650
C        2.326211   -2.014753   -0.261419
H        3.739482   -0.936395   -1.457732
H        2.579242    0.135107   -0.631661
H        2.221895   -2.430983    0.740566
H        2.126027   -2.702142   -1.082643
C        4.221270   -0.525969    0.666556
H        3.678170   -0.551415    1.619334
H        4.995386   -1.303701    0.722991
C        4.882440    0.843045    0.464673
H        4.103324    1.617729    0.416982
H        5.396611    0.858713   -0.506070
C        5.877089    1.183764    1.578865
H        6.688067    0.447942    1.626118
H        6.329038    2.166252    1.410990
H        5.385816    1.204814    2.558739

40
Pd-E-t_186, G=-1127.671263 a.u.
C        3.497298   -1.180054   -0.394797
C        2.314390   -0.468063   -0.167243
C        2.205995    0.916137   -0.083172
C        3.410155    1.617714   -0.247182
C        4.621121    0.943241   -0.478100
C        4.682897   -0.448327   -0.554439
H        3.414929    2.702824   -0.195808
H        5.530263    1.523669   -0.599476
H        5.628316   -0.950661   -0.733191
C        0.252987    2.821405   -1.142409
H       -0.708169    3.320954   -0.984942
H        1.042690    3.578574   -1.180560
H        0.218165    2.292415   -2.098714
C        1.795535   -2.636948   -0.184033
H        1.083241   -3.442682   -0.104972
C        0.722632    2.678356    1.722770
H        1.494124    3.441822    1.580329
H       -0.231320    3.173402    1.930345
H        0.987339    2.058392    2.583670
O        1.255626   -1.354330   -0.035430
C        3.125782   -2.580177   -0.399668
H        3.777531   -3.430219   -0.546505
P        0.544510    1.618766    0.224524
Pd      -0.758711   -0.419939    0.344736
C       -3.029794   -1.013446    0.683815
C       -2.066752   -2.075643    0.498617
H       -3.376302   -0.893677    1.714823
H       -2.349438    0.103083    0.641443
H       -2.055387   -2.606882   -0.453109
H       -1.743453   -2.650884    1.365302
C       -4.107176   -0.754152   -0.372625
H       -3.675102   -0.885508   -1.372379
H       -4.856262   -1.548015   -0.246505
C       -4.787900    0.615466   -0.259453
H       -4.035301    1.406198   -0.394995
H       -5.189306    0.739092    0.755722
C       -5.913195    0.797845   -1.282912
H       -6.698799    0.045843   -1.147025
H       -6.376301    1.784257   -1.181901
H       -5.537271    0.708244   -2.308848

34
Pd-E-t_187, G=-1143.404213 a.u.
C        4.402458   -1.916425    0.151879
C        3.055315   -2.101361   -0.064141
C        1.969658   -1.165020   -0.106891
C        5.154953   -0.734784    0.403184
C        2.209174    0.221545    0.096034
C        4.699209    0.555025    0.494146
C        3.354336    0.991234    0.353945
H        4.992381   -2.829479    0.125856
H        2.743537   -3.128367   -0.233719
H        6.223000   -0.881631    0.538603
H        5.430052    1.334173    0.693357
C        1.578461    2.361512    0.264418
H        0.822550    3.130928    0.248804
C        2.914560    2.359068    0.456354
H        3.539415    3.219643    0.650399
O        1.125160    1.079647    0.044249
S        0.406622   -1.792611   -0.408751
Pd      -0.933943    0.245557   -0.360712
C       -3.228140    0.755721   -0.621912
C       -2.291552    1.838967   -0.372528
H       -3.596106    0.714073   -1.651934
H       -2.531493   -0.309783   -0.671725
H       -2.297948    2.305860    0.613096
H       -2.025021    2.497532   -1.199092
C       -4.282038    0.396089    0.431012
H       -3.833838    0.462822    1.430104
H       -5.051798    1.178172    0.376260
C       -4.928752   -0.979665    0.227247
H       -4.153611   -1.757144    0.289765
H       -5.346959   -1.038000   -0.786969
C       -6.028231   -1.268082    1.254229
H       -6.835869   -0.529780    1.190087
H       -6.466963   -2.256613    1.087217
H       -5.633655   -1.246373    2.276833

32
Pd-E-t_188, G=-1104.959276 a.u.
C       -1.495918    2.491079   -0.387058
C       -2.820875    2.689112   -0.201748
C       -3.405907    1.394446    0.079322
C       -2.342069    0.485864    0.038588
C       -4.692205    0.905138    0.357012
C       -2.428907   -0.888442    0.250027
C       -3.728630   -1.344234    0.525176
C       -4.824723   -0.465019    0.575436
H       -5.551092    1.567631    0.400099
H       -0.670397    3.147392   -0.615379
H       -3.331514    3.640858   -0.256660
H       -5.807151   -0.875886    0.792873
O       -1.162793    1.153916   -0.248070
H       -3.884175   -2.404369    0.702601
S       -1.017841   -1.958636    0.175788
Pd       0.606161   -0.360550   -0.313397
C        3.091101   -0.455508   -0.678712
C        2.167123   -1.616961   -0.381354
H        3.500521   -0.520994   -1.694354
H        2.472378    0.505176   -0.726353
H        2.318057   -2.100393    0.586109
H        2.039207   -2.345735   -1.182909
C        4.195172   -0.198625    0.358779
H        3.740269   -0.148088    1.357250
H        4.866768   -1.068234    0.366970
C        5.006038    1.075274    0.093148
H        4.327762    1.941161    0.089023
H        5.443701    1.024644   -0.913934
C        6.117396    1.302600    1.123278
H        6.831449    0.470111    1.125795
H        6.676327    2.220318    0.909258
H        5.706682    1.390211    2.136452

36
Pd-E-t_189, G=-1144.613705 a.u.
C       -1.157149    2.502208   -0.959366
C       -2.402859    2.916326   -0.646379
C       -3.080177    1.792364   -0.033030
C       -2.147204    0.747991   -0.032815
C       -4.348568    1.552059    0.516076
C       -2.395432   -0.518930    0.481528
C       -3.659058   -0.736157    1.039705
C       -4.619373    0.290586    1.044824
H       -5.102497    2.332406    0.537632
H       -0.305872    2.974568   -1.423872
H       -2.804420    3.904005   -0.825191
H       -5.592544    0.091982    1.482018
O       -0.963175    1.165465   -0.596403
H       -3.897549   -1.701289    1.476123
S       -1.122791   -1.786550    0.455470
C       -1.616326   -2.782492   -1.016813
H       -0.851201   -3.550509   -1.151217
H       -2.576028   -3.255826   -0.799270
H       -1.688455   -2.155168   -1.905587
Pd       0.712754   -0.447411   -0.282634
C        3.128395   -0.609682   -0.459083
C        2.254044   -1.725816    0.004235
H        3.572026   -0.816229   -1.439389
H        2.433561    0.300380   -0.729033
H        2.311258   -1.996343    1.059910
H        2.144797   -2.587116   -0.656403
C        4.142836   -0.043048    0.548673
H        3.637707    0.138788    1.506153
H        4.891678   -0.824855    0.731364
C        4.835717    1.236478    0.065142
H        4.077855    2.014251   -0.112302
H        5.316066    1.045644   -0.904269
C        5.877729    1.754719    1.061649
H        6.668322    1.014435    1.229543
H        6.351542    2.668902    0.690759
H        5.421689    1.984302    2.031803

38
Pd-E-t_190, G=-836.068674 a.u.
C       -3.563405   -1.076756    0.470497
C       -3.196745   -2.379760    0.471088
C       -1.324786   -1.188470    0.062486
H       -3.782016   -3.273127    0.626268
N       -1.826733   -2.427562    0.220641
N       -2.403202   -0.348371    0.217889
C       -1.070390   -3.677833    0.142907
H       -1.168142   -4.225006    1.084039
H       -1.452779   -4.289529   -0.678437
H       -0.024986   -3.439411   -0.034348
H       -4.528759   -0.624275    0.625640
C       -2.253564    1.056165    0.115754
C       -3.318587    1.941012    0.266120
N       -0.997332    1.459723   -0.138873
C       -3.056839    3.304757    0.144390
H       -4.321861    1.587792    0.471195
C       -0.757421    2.776802   -0.254398
C       -1.756716    3.735188   -0.120292
H       -3.864971    4.020626    0.256006
H        0.270042    3.056693   -0.460707
H       -1.517593    4.787727   -0.221498
Pd       0.414518   -0.251996   -0.312069
C        2.786153   -0.541106   -0.735095
C        1.841588   -1.685654   -0.506943
H        3.143712   -0.505977   -1.769949
H        2.184917    0.462317   -0.680460
H        2.000424   -2.245365    0.416847
H        1.659991   -2.334395   -1.364661
C        3.926469   -0.364932    0.280800
H        3.513130   -0.412625    1.297038
H        4.597482   -1.227595    0.175453
C        4.721382    0.933374    0.098194
H        4.042586    1.792636    0.207559
H        5.112603    0.978580   -0.927545
C        5.877671    1.066223    1.094651
H        6.592818    0.242934    0.983625
H        6.422902    2.003028    0.941264
H        5.514677    1.056194    2.129272

40
Pd-E-t_191, G=-912.280896 a.u.
C       -3.187719   -1.156976    0.345246
C       -2.806964   -2.474431    0.369968
C       -0.915822   -1.274367   -0.004421
H       -3.386672   -3.372000    0.518620
N       -1.433369   -2.512455    0.156403
N       -1.999874   -0.450904    0.113282
C       -0.665488   -3.757979    0.115524
H       -0.759778   -4.279984    1.071162
H       -1.040669   -4.395188   -0.689331
H        0.378390   -3.513552   -0.067064
C       -1.941341    0.933101    0.014203
C       -3.135000    1.663426    0.154115
N       -0.727862    1.453973   -0.210600
C       -3.009028    3.060288    0.042929
C       -0.641969    2.789256   -0.311949
C       -1.758914    3.622431   -0.190781
H       -3.888943    3.689629    0.140096
H        0.347065    3.195489   -0.494727
H       -1.637871    4.696212   -0.280444
C       -4.373554    0.947977    0.395193
H       -5.287113    1.524181    0.501261
C       -4.402885   -0.408622    0.487727
H       -5.329216   -0.942590    0.667740
Pd       0.786760   -0.240871   -0.340205
C        3.182525   -0.449981   -0.697960
C        2.265208   -1.620169   -0.487177
H        3.567242   -0.413077   -1.723006
H        2.551060    0.533497   -0.666237
H        2.409681   -2.168693    0.445594
H        2.121925   -2.279295   -1.344245
C        4.290094   -0.237130    0.346943
H        3.850294   -0.286599    1.351933
H        4.985638   -1.083032    0.267891
C        5.056187    1.079705    0.173951
H        4.352790    1.921909    0.256109
H        5.474642    1.125831   -0.840941
C        6.180419    1.251144    1.200726
H        6.919143    0.445530    1.117711
H        6.705701    2.200245    1.053379
H        5.788965    1.241222    2.224925

36
Pd-E-t_192, G=-797.537101 a.u.
C       -3.721478   -0.556035    0.521641
C       -2.186361    1.418796    0.131144
C       -2.941573    2.576583    0.249819
C       -3.498416   -1.900121    0.512875
C       -1.534176   -0.886732    0.065300
H       -4.170347   -2.727747    0.678939
N       -2.153398   -2.087090    0.228784
N       -2.509835    0.047265    0.245778
C       -1.501535   -3.386343    0.166493
H       -1.376763   -3.805003    1.170908
H       -2.102498   -4.072477   -0.437325
H       -0.524029   -3.258140   -0.294151
C       -0.778861    3.037404   -0.222216
H        0.171455    3.508693   -0.438974
C       -2.016703    3.628932    0.018137
H       -2.233631    4.689725    0.026987
H       -4.622144    0.011876    0.690780
H       -3.998313    2.662470    0.468660
N       -0.882309    1.675908   -0.152636
Pd       0.273541   -0.117810   -0.334796
C        2.620231   -0.637925   -0.761490
C        1.563655   -1.692423   -0.540670
H        3.009821   -0.652800   -1.786371
H        2.131179    0.416432   -0.725368
H        1.697135   -2.283724    0.368689
H        1.360184   -2.326991   -1.405989
C        3.756090   -0.580113    0.271164
H        3.319047   -0.574484    1.278789
H        4.336946   -1.509401    0.188570
C        4.688607    0.625770    0.105602
H        4.101651    1.551286    0.192726
H        5.109170    0.623519   -0.910142
C        5.827464    0.645989    1.130577
H        6.453696   -0.250736    1.045948
H        6.474505    1.518856    0.989262
H        5.437179    0.682663    2.154968

38
Pd-E-t_193, G=-873.745591 a.u.
C        3.311242    0.823419    0.365023
C        1.906350   -1.111669    0.000087
C        2.977998   -1.999476    0.124244
C        4.263638   -1.429554    0.380021
C        4.432268   -0.062035    0.497977
C        3.027630    2.181044    0.404863
C        1.051030    1.127013   -0.000353
H        5.135100   -2.071343    0.486170
H        5.411353    0.361789    0.692028
H        3.666506    3.033992    0.568701
N        1.660156    2.328331    0.181326
N        2.069496    0.240232    0.115986
C        0.981759    3.615005    0.148419
H        1.100074    4.129632    1.107190
H        1.396090    4.240932   -0.648221
H       -0.076393    3.440873   -0.041090
C        0.996864   -3.018652   -0.281272
H        0.204030   -3.733061   -0.464051
C        2.345993   -3.276179   -0.067845
H        2.815102   -4.251524   -0.052290
N        0.713519   -1.658144   -0.239790
Pd      -0.672700    0.113751   -0.360097
C       -3.083266    0.456541   -0.718764
C       -2.081887    1.565457   -0.499180
H       -3.498485    0.476896   -1.733510
H       -2.531324   -0.559771   -0.716648
H       -2.216589    2.124843    0.429898
H       -1.926280    2.229495   -1.351641
C       -4.188561    0.318510    0.339473
H       -3.726521    0.308628    1.335876
H       -4.816818    1.219129    0.296035
C       -5.063794   -0.928051    0.162980
H       -4.429147   -1.824634    0.209308
H       -5.510071   -0.919696   -0.841652
C       -6.173104   -1.033410    1.214744
H       -6.845330   -0.167642    1.170956
H       -6.779177   -1.933710    1.064492
H       -5.755072   -1.078093    2.227777

35
Pd-E-t_194, G=-780.333581 a.u.
C       -2.457554   -0.697552    0.258663
C       -3.534200   -1.556123    0.533440
C       -3.018032   -2.862095    0.527725
C       -1.648087   -2.754607    0.250405
N       -1.314139   -1.454807    0.089376
H       -4.561427   -1.264804    0.713938
H       -3.563687   -3.780533    0.702492
H       -0.905844   -3.536677    0.161614
C       -2.355492    0.728523    0.132812
C       -3.444744    1.615503    0.280851
N       -1.110415    1.221669   -0.148662
C       -3.248702    2.977691    0.140887
H       -4.426985    1.212766    0.503817
C       -0.936733    2.546755   -0.281944
C       -1.965914    3.467545   -0.148031
H       -4.085253    3.662192    0.254368
H        0.076328    2.869696   -0.505876
H       -1.772045    4.528152   -0.265483
Pd       0.362711   -0.395749   -0.317426
C        2.716731   -0.634845   -0.736580
C        1.812976   -1.803149   -0.495258
H        3.088961   -0.594690   -1.766764
H        2.067811    0.352440   -0.705908
H        1.975981   -2.348861    0.436027
H        1.635857   -2.465405   -1.343412
C        3.835245   -0.389290    0.286017
H        3.412821   -0.454952    1.297250
H        4.557361   -1.212455    0.195213
C        4.558978    0.950909    0.110751
H        3.831258    1.769905    0.207208
H        4.961589    1.016658   -0.910073
C        5.692052    1.154740    1.121880
H        6.453832    0.371379    1.026879
H        6.187398    2.120806    0.974533
H        5.314063    1.126784    2.151060

35
Pd-E-t_195, G=-800.580260 a.u.
C       -0.842329    3.056949   -0.187360
C       -2.078536    3.578815    0.025027
C       -2.965038    2.474485    0.217500
C       -2.217705    1.332915    0.111602
O       -0.903727    1.684993   -0.138579
H        0.132840    3.476438   -0.378207
H       -2.335799    4.628171    0.043328
H       -4.026845    2.533682    0.409981
C       -2.508467   -0.086156    0.201549
C       -3.812028   -0.541042    0.454328
N       -1.486007   -0.969033    0.034233
C       -4.061328   -1.903671    0.534224
H       -4.613323    0.177289    0.584969
C       -1.737539   -2.291713    0.113464
C       -3.003866   -2.800986    0.360545
H       -5.066612   -2.263522    0.729338
H       -0.888484   -2.948994   -0.027681
H       -3.152643   -3.873508    0.414530
Pd       0.430214   -0.180456   -0.339722
C        2.714075   -0.770405   -0.736992
C        1.642266   -1.780052   -0.533313
H        3.075811   -0.745196   -1.770327
H        2.199979    0.303187   -0.675933
H        1.670355   -2.347988    0.398790
H        1.334824   -2.370127   -1.397986
C        3.848134   -0.705915    0.297613
H        3.418702   -0.744033    1.306974
H        4.447000   -1.618069    0.175255
C        4.747545    0.527500    0.151615
H        4.140089    1.436113    0.278942
H        5.150386    0.565115   -0.869759
C        5.901070    0.537824    1.159788
H        6.547557   -0.337885    1.031480
H        6.521620    1.430500    1.033978
H        5.529015    0.531810    2.191017

37
Pd-E-t_196, G=-876.770809 a.u.
C       -4.403145    1.469852    0.270057
C       -3.046583    1.758576    0.049435
C       -1.987344    0.831805   -0.024292
C       -5.002690    0.225777    0.462854
C       -1.956339   -0.552062    0.088720
C       -4.429802   -1.055181    0.489020
C       -3.094744   -1.431001    0.327855
H       -5.068984    2.329188    0.292801
H       -6.078026    0.251313    0.616074
H       -5.126307   -1.873680    0.659181
O       -0.809595    1.493132   -0.251008
N       -0.821939   -1.279595   -0.013936
C       -1.178323   -2.597900    0.148971
H       -0.424804   -3.372605    0.105110
C       -1.109488    2.846717   -0.323946
C       -2.430649    3.054355   -0.150663
H       -2.935673    4.010074   -0.159758
H       -0.265967    3.495443   -0.502031
C       -2.536190   -2.738483    0.357583
H       -3.073521   -3.663600    0.513562
Pd       0.947512   -0.268241   -0.359437
C        3.307094   -0.569398   -0.671519
C        2.357933   -1.698514   -0.454251
H        3.700372   -0.550307   -1.693524
H        2.676163    0.431129   -0.670783
H        2.422589   -2.222825    0.500739
H        2.151969   -2.355857   -1.299652
C        4.394656   -0.341209    0.390128
H        3.938704   -0.380646    1.387798
H        5.091248   -1.187653    0.328484
C        5.161417    0.974630    0.211305
H        4.456017    1.816612    0.276635
H        5.592280    1.010067   -0.798673
C        6.272437    1.155979    1.250512
H        7.013045    0.350751    1.183745
H        6.797804    2.104237    1.099681
H        5.868447    1.155892    2.269719

33
Pd-E-t_197, G=-762.062230 a.u.
C       -1.384385    2.869982   -0.201749
C       -2.670142    3.230252    0.034747
C       -3.414966    2.026633    0.266875
C       -2.540277    0.977642    0.160096
O       -1.279075    1.492230   -0.130263
H       -0.471479    3.398682   -0.423324
H       -3.054934    4.240953    0.044450
H       -4.469891    1.947819    0.485862
C       -2.601409   -0.452635    0.268164
C       -3.669068   -1.311611    0.541992
N       -1.455344   -1.205437    0.085555
C       -3.148651   -2.622953    0.523528
H       -4.693261   -1.015297    0.729957
C       -1.788628   -2.516461    0.240494
H       -3.694810   -3.541696    0.695316
H       -1.044118   -3.294546    0.140860
Pd       0.259837   -0.225686   -0.324342
C        2.617655   -0.606250   -0.745793
C        1.609685   -1.693384   -0.495053
H        2.993981   -0.621667   -1.775172
H        2.062573    0.418823   -0.725050
H        1.721085   -2.243354    0.441465
H        1.374174   -2.346081   -1.336599
C        3.753583   -0.468545    0.278396
H        3.324189   -0.471375    1.288867
H        4.383151   -1.365840    0.203895
C        4.616504    0.783601    0.082721
H        3.980251    1.677197    0.162263
H        5.025801    0.787977   -0.937423
C        5.762524    0.882068    1.094934
H        6.436582    0.020560    1.015716
H        6.358034    1.787125    0.932872
H        5.381647    0.912477    2.122895

17
Pd-F-c_031, G=-882.331903 a.u., freq(imag)=i101.62
C        2.914419    0.324552    0.369258
H        3.868559    0.790169    0.579228
C        2.765528   -0.985617    0.254772
H        3.548497   -1.726684    0.352744
F        1.548831   -1.554390   -0.013681
Cl       1.590367    1.458909    0.189391
Pd      -0.355094   -0.246316   -0.272195
C       -2.734963   -0.033799   -0.142900
C       -2.003314    1.065462   -0.618115
H       -3.205869   -0.676405   -0.886410
H       -1.336410   -1.374226   -0.616407
H       -1.819514    1.910715    0.044550
H       -1.970676    1.268888   -1.687143
C       -3.211857   -0.197344    1.267071
H       -2.665959    0.432331    1.973750
H       -4.272356    0.094099    1.289383
H       -3.166530   -1.239816    1.594216

17
Pd-F-c_032, G=-820.578192 a.u., freq(imag)=i47.52
C        2.686609    0.475070    0.392363
H        3.626982    0.967128    0.634320
C        2.724967   -0.849597    0.289933
H        3.550485   -1.537280    0.401625
F        1.549419   -1.556049   -0.024808
S        1.295701    1.526060    0.170974
Pd      -0.273358   -0.276978   -0.264007
C       -2.517382   -0.017359   -0.197307
C       -1.817746    1.163472   -0.499773
H       -2.986357   -0.544588   -1.023648
H       -1.193877   -1.523355   -0.614763
H       -1.661557    1.914173    0.270406
H       -1.751633    1.511345   -1.527340
C       -3.073716   -0.319069    1.171388
H       -2.513043    0.192523    1.958399
H       -4.117161    0.025267    1.212184
H       -3.071734   -1.391851    1.381172

21
Pd-F-c_033, G=-860.225280 a.u., freq(imag)=i57.30
C        2.758565    0.063627    0.008057
H        3.762041    0.474105   -0.056957
C        2.602179   -1.176153    0.452067
H        3.374346   -1.864086    0.773521
F        1.359714   -1.756959    0.550490
S        1.429203    1.085098   -0.599199
C        1.417101    2.432239    0.657446
H        0.639369    3.135501    0.350253
H        1.206506    2.039026    1.652449
H        2.383904    2.939746    0.637580
Pd      -0.475411   -0.555107   -0.155861
C       -2.754314   -0.001981   -0.033876
C       -2.060037    0.523169   -1.129475
H       -3.340541   -0.903849   -0.198550
H       -1.466169   -1.720289    0.055570
H       -1.753340    1.566994   -1.125891
H       -2.148037    0.050160   -2.105464
C       -3.039684    0.739644    1.236259
H       -2.394232    1.611599    1.370155
H       -4.082984    1.085172    1.195105
H       -2.959517    0.088643    2.111756

21
Pd-F-c_034, G=-492.181408 a.u., freq(imag)=i36.89
C        2.563664    0.404842    0.338496
H        3.508681    0.921778    0.522288
C        2.527984   -1.085792    0.356149
H        3.450411   -1.643613    0.563480
N        1.462616    1.016020    0.107519
O        1.481773   -1.695446    0.145437
C        1.436618    2.471781    0.078729
H        1.064858    2.790978   -0.900815
H        0.724632    2.820454    0.834590
H        2.419930    2.915741    0.265188
Pd      -0.246320   -0.435333   -0.250766
C       -2.568578    0.025873   -0.121266
C       -1.810961    0.951410   -0.830674
H       -3.085573   -0.744068   -0.690125
H       -1.170886   -1.629654   -0.524687
H       -1.537886    1.895871   -0.364032
H       -1.797857    0.924138   -1.918494
C       -2.980144    0.167819    1.312890
H       -2.395855    0.922407    1.846153
H       -4.036667    0.471672    1.332052
H       -2.917075   -0.784550    1.847562

25
Pd-F-c_035, G=-798.211019 a.u., freq(imag)=i189.03
C       -2.691081    0.242977    0.221027
H       -3.766936    0.159146    0.349232
C       -2.106317    1.575621    0.168983
H       -2.773958    2.436405    0.260732
N       -0.839062    1.772489    0.019253
C       -2.543644   -2.650024    0.160684
H       -2.369252   -3.217051   -0.760140
H       -2.161227   -3.241561    0.999534
H       -3.616396   -2.484681    0.289873
C       -0.326961    3.141105   -0.025505
H        0.401594    3.275371    0.779850
H        0.190112    3.296658   -0.977269
H       -1.131054    3.877764    0.080360
P       -1.638824   -1.053633    0.075214
Pd       0.483289    0.088520   -0.166761
C        2.801829   -0.559711   -0.321918
C        1.852864   -1.584351   -0.404678
H        3.185576   -0.157542   -1.257828
H        1.747687    1.029531   -0.320807
H        1.696426   -2.235519    0.453281
H        1.586691   -1.991737   -1.377780
C        3.624049   -0.286176    0.909263
H        3.114315   -0.600413    1.823738
H        4.554144   -0.864491    0.821353
H        3.902323    0.766616    0.996766

21
Pd-F-c_036, G=-815.162062 a.u., freq(imag)=i356.53
C        2.706093   -0.776193    0.188426
H        3.714757   -1.174618    0.293220
C        2.543258    0.676599    0.230663
H        3.435639    1.293047    0.363327
N        1.376444    1.206869    0.114238
C        1.248455    2.657646    0.160380
H        0.779147    2.996371   -0.769318
H        0.579615    2.922780    0.986111
H        2.212772    3.159457    0.291313
S        1.453218   -1.816592   -0.007368
Pd      -0.305139   -0.177032   -0.154441
C       -2.709028   -0.000707   -0.352679
C       -1.969768    1.193631   -0.331340
H       -2.998281   -0.386429   -1.329704
H       -1.451983   -1.244465   -0.360765
H       -1.966114    1.797476    0.574839
H       -1.773865    1.715300   -1.266317
C       -3.512020   -0.497967    0.822144
H       -3.095757   -0.164174    1.776110
H       -4.525354   -0.085192    0.727183
H       -3.602739   -1.586729    0.830957

21
Pd-F-c_037, G=-877.353431 a.u., freq(imag)=i94.09
C        2.816005   -0.388526    0.321106
H        3.832224   -0.736106    0.401320
C        2.350053    0.883523    0.294013
H        3.107965    1.654647    0.469720
N        1.087269    1.293771    0.063547
C        0.807177    2.710781    0.171851
H        0.221554    3.068282   -0.686051
H        0.238328    2.962813    1.082509
H        1.735378    3.300637    0.198601
Cl       1.633406   -1.703642    0.024694
Pd      -0.322853   -0.237219   -0.232030
C       -2.619812   -0.126469   -0.268645
C       -1.968214    1.110700   -0.369347
H       -2.997834   -0.568265   -1.187332
H       -1.251301   -1.487201   -0.540224
H       -1.902269    1.757063    0.502325
H       -1.869049    1.598090   -1.336098
C       -3.267434   -0.613168    1.004998
H       -2.780916   -0.193678    1.889816
H       -4.320057   -0.296510    1.008521
H       -3.248220   -1.703248    1.081782

21
Pd-F-c_038, G=-516.975533 a.u., freq(imag)=i217.99
C        2.528249   -1.143179    0.442734
H        3.364894   -1.811373    0.563654
C        2.472594    0.202857    0.429717
H        3.374233    0.729227    0.755389
N        1.405933    0.936011    0.011351
C        1.454957    2.365329    0.234482
H        0.854235    2.888911   -0.518233
H        1.076007    2.668393    1.227471
H        2.484981    2.746250    0.152484
F        1.365109   -1.826661    0.008299
Pd      -0.253928   -0.258398   -0.342254
C       -2.476786    0.086177   -0.145267
C       -1.698283    1.261177   -0.241135
H       -3.032374   -0.210651   -1.031213
H       -1.354487   -1.310276   -0.820193
H       -1.480341    1.836127    0.655994
H       -1.668012    1.815253   -1.176642
C       -3.030872   -0.426388    1.162146
H       -2.405970   -0.130771    2.009463
H       -4.035950   -0.006946    1.312460
H       -3.123185   -1.515785    1.162854

29
Pd-F-c_039, G=-551.658862 a.u., freq(imag)=i628.58
C       -2.225983    1.202909    0.153611
H       -3.035924    1.932056    0.264315
C       -2.526831   -0.118180    0.253585
H       -3.532227   -0.515869    0.359482
N       -0.987322    1.673551   -0.102688
N       -1.439028   -1.088478    0.125259
C       -0.725946    3.087701    0.043449
H       -0.014921    3.430026   -0.718809
H       -1.651343    3.673751   -0.078620
H       -0.301101    3.352079    1.027692
C       -1.677054   -1.981888   -1.034190
H       -0.862419   -2.707133   -1.129910
H       -2.624588   -2.528620   -0.907952
H       -1.736104   -1.376843   -1.940258
C       -1.322022   -1.900169    1.360914
H       -2.258197   -2.448509    1.548941
H       -0.503900   -2.621942    1.265886
H       -1.128171   -1.235011    2.203773
Pd       0.378639    0.126574   -0.171203
C        2.652691   -0.226762   -0.384672
C        1.872010   -1.408121   -0.316124
H        3.012689    0.061803   -1.371813
H        1.675618    1.060208   -0.380631
H        1.879789   -1.987675    0.605688
H        1.681826   -1.971610   -1.227211
C        3.551995    0.193785    0.763153
H        3.096538   -0.042729    1.728885
H        4.501659   -0.352161    0.688437
H        3.774667    1.264618    0.741094

25
Pd-F-c_040, G=-532.233876 a.u., freq(imag)=i302.72
C        2.587094   -0.209357    0.531859
H        3.557312   -0.579485    0.834729
C        2.204421    1.076336    0.372914
H        2.939061    1.855272    0.596229
N        0.976592    1.456478   -0.072036
C        0.633110    2.857584    0.004784
H       -0.057584    3.131370   -0.802613
H        0.151477    3.146261    0.957609
H        1.528138    3.490459   -0.106718
O        1.586917   -1.208894    0.351931
C        2.037847   -2.331151   -0.418726
H        2.914894   -2.771664    0.071678
H        1.225082   -3.058486   -0.437678
H        2.303872   -2.026379   -1.437200
Pd      -0.291767   -0.185476   -0.161262
C       -2.556788   -0.363398   -0.299766
C       -2.047042    0.941517   -0.466088
H       -2.860321   -0.893678   -1.199322
H       -1.132080   -1.545775   -0.333214
H       -2.114571    1.651359    0.355514
H       -1.978202    1.373857   -1.461295
C       -3.240983   -0.807981    0.972951
H       -2.826708   -0.300405    1.848422
H       -4.309511   -0.559356    0.906081
H       -3.157003   -1.886957    1.127071

29
Pd-F-c_041, G=-838.314553 a.u., freq(imag)=i681.27
C        1.607492    1.960066    0.276595
H        2.027608    2.963090    0.422770
C        2.478816    0.885089    0.255475
H        3.547412    1.028097    0.378950
N        0.281058    1.890199    0.133291
C       -0.501198    3.107000    0.176111
H       -1.235173    3.089324    0.995416
H        0.140798    3.988491    0.326231
H       -1.061979    3.261632   -0.757454
C        2.189216   -1.835000    1.387955
H        1.768710   -2.832082    1.217793
H        3.279693   -1.918007    1.466909
H        1.797375   -1.443002    2.330456
C        2.476716   -1.536027   -1.448682
H        3.562601   -1.624192   -1.324874
H        2.051159   -2.537398   -1.575468
H        2.271859   -0.949394   -2.348359
P        1.716809   -0.685471    0.012514
Pd      -0.531341   -0.026834   -0.148486
C       -2.667370   -0.937045   -0.404473
C       -2.629753    0.476783   -0.318281
H       -2.812081   -1.358420   -1.398950
H       -1.167263   -1.516004   -0.381392
H       -2.926575    0.960737    0.609772
H       -2.727095    1.073638   -1.221455
C       -3.227693   -1.777642    0.729011
H       -2.967113   -1.350135    1.701537
H       -4.322167   -1.802006    0.648434
H       -2.862993   -2.808665    0.697049

25
Pd-F-c_042, G=-855.248010 a.u., freq(imag)=i521.90
C       -2.659565    0.204654   -0.563038
H       -3.678707    0.106949   -0.914535
C       -2.060940    1.418777   -0.328092
H       -2.694282    2.310401   -0.409243
N       -0.772266    1.616071   -0.028328
C       -0.312979    2.960969    0.244181
H        0.049347    3.071094    1.277665
H        0.514847    3.247482   -0.421150
H       -1.120072    3.694962    0.100118
S       -1.660503   -1.241814   -0.515645
C       -2.104589   -2.056808    1.086981
H       -3.143372   -2.391526    1.026096
H       -1.447616   -2.921072    1.220967
H       -1.984411   -1.355077    1.913676
Pd       0.401122   -0.117219    0.045196
C        2.657949   -0.518404    0.380007
C        2.252098    0.822340    0.553036
H        2.823210   -1.103023    1.283315
H        1.248870   -1.488383    0.104524
H        2.465215    1.548718   -0.228378
H        2.124988    1.223692    1.555300
C        3.453523   -0.962666   -0.829797
H        3.160781   -0.405148   -1.723813
H        4.518927   -0.773622   -0.641248
H        3.331620   -2.030023   -1.033334

25
Pd-F-c_043, G=-917.021873 a.u., freq(imag)=i38.47
C        2.695320   -0.633509    0.391260
H        3.682392   -1.032373    0.588505
C        2.399956    0.658987    0.357491
H        3.209064    1.368050    0.541801
N        1.097977    1.238195    0.096867
C        1.215719    2.116837   -1.108135
H        0.253688    2.597114   -1.295754
H        1.974736    2.894740   -0.951291
H        1.493178    1.511323   -1.972965
C        0.714405    2.059624    1.285287
H       -0.243063    2.546876    1.090506
H        0.622951    1.412866    2.159954
H        1.466695    2.834471    1.484599
Cl       1.501321   -1.899002    0.110637
Pd      -0.439452   -0.426571   -0.280504
C       -2.802462   -0.136787   -0.152860
C       -2.105907    0.861419   -0.826934
H       -3.261818   -0.921372   -0.750574
H       -1.313038   -1.662122   -0.580157
H       -1.915995    1.809487   -0.328836
H       -2.086315    0.869840   -1.914775
C       -3.238920   -0.066187    1.279119
H       -2.713170    0.709333    1.842164
H       -4.313703    0.165124    1.293121
H       -3.117756   -1.027709    1.786637

25
Pd-F-c_044, G=-556.651250 a.u., freq(imag)=i50.35
C        2.457595   -1.258333    0.435704
H        3.266844   -1.943117    0.650826
C        2.501999    0.064073    0.395194
H        3.451258    0.559529    0.597816
N        1.362639    0.908388    0.093672
C        1.672774    1.712688   -1.126743
H        0.826560    2.366472   -1.348409
H        2.566494    2.331142   -0.969580
H        1.843314    1.042309   -1.971162
C        1.125065    1.818906    1.252390
H        0.285879    2.479564    1.022894
H        0.891412    1.227110    2.139473
H        2.011293    2.435843    1.452904
F        1.281332   -1.930563    0.183701
Pd      -0.412938   -0.491598   -0.273266
C       -2.685997    0.066126   -0.139500
C       -1.882260    0.943583   -0.875726
H       -3.266300   -0.667441   -0.695071
H       -1.436296   -1.604167   -0.576200
H       -1.572563    1.886705   -0.429919
H       -1.895061    0.903619   -1.963110
C       -3.086602    0.263877    1.291109
H       -2.449578    0.982526    1.813067
H       -4.118040    0.645191    1.300761
H       -3.095948   -0.680960    1.842377

25
Pd-F-c_045, G=-532.266488 a.u., freq(imag)=i537.91
C        2.070994   -1.642861    0.159915
H        2.794561   -2.463007    0.250293
C        2.519821   -0.369599    0.239962
H        3.561702   -0.095434    0.388771
O        0.826258   -2.010557   -0.019819
N        1.555254    0.724204    0.119382
C        1.883559    1.577941   -1.047396
H        1.862429    0.966928   -1.951150
H        1.156115    2.391220   -1.137388
H        2.888714    2.012908   -0.934905
C        1.550439    1.546899    1.352611
H        1.284384    0.913854    2.200599
H        2.547253    1.979328    1.530348
H        0.825115    2.361890    1.260919
Pd      -0.366792   -0.320567   -0.164628
C       -2.588073    0.243485   -0.385340
C       -1.695643    1.339290   -0.340518
H       -2.967360   -0.040953   -1.365599
H       -1.688752   -1.185321   -0.385569
H       -1.636063    1.932612    0.570634
H       -1.445789    1.861029   -1.261985
C       -3.502548   -0.091541    0.775425
H       -3.026872    0.133020    1.734109
H       -4.413805    0.515875    0.693215
H       -3.797342   -1.144531    0.775524

29
Pd-F-c_046, G=-571.923301 a.u., freq(imag)=i38.68
C       -2.526478    0.509853    0.252456
H       -3.503179    0.961367    0.395304
C       -2.306336   -0.798522    0.346094
H       -3.131677   -1.473661    0.564787
O       -1.515505    1.382903   -0.087431
N       -0.996538   -1.397325    0.152735
C       -1.066187   -2.359653   -0.985559
H       -1.344631   -1.825326   -1.895697
H       -0.089112   -2.827915   -1.123665
H       -1.809001   -3.143721   -0.786141
C       -1.742766    2.786637    0.206479
H       -2.719293    3.078212   -0.188900
H       -1.694917    2.952279    1.285984
H       -0.953824    3.335251   -0.303415
C       -0.610351   -2.118048    1.399467
H        0.359765   -2.599415    1.255860
H       -0.546051   -1.407177    2.225376
H       -1.350609   -2.891021    1.646578
Pd       0.390853    0.342281   -0.296567
C        2.752562    0.288354   -0.212304
C        2.136877   -0.858631   -0.708375
H        3.131812    1.007493   -0.934747
H        1.165618    1.640876   -0.635554
H        2.049001   -1.735612   -0.070985
H        2.099362   -1.032293   -1.781874
C        3.241164    0.455361    1.196486
H        2.786865   -0.261564    1.885325
H        4.328493    0.293379    1.197973
H        3.071051    1.469847    1.567706

33
Pd-F-c_047, G=-877.980068 a.u., freq(imag)=i64.39
C       -2.250361   -1.209680   -0.061630
H       -3.297645   -1.516329   -0.091473
C       -1.259126   -2.098219   -0.098513
H       -1.506261   -3.157257   -0.158328
N       -2.068878    0.236197    0.022645
P        0.478776   -1.556091   -0.038517
C       -2.758164    0.852688   -1.158469
H       -3.810792    0.540901   -1.186862
H       -2.702159    1.938104   -1.074753
H       -2.260493    0.531800   -2.074768
C       -2.730264    0.711019    1.282400
H       -2.666624    1.798502    1.327146
H       -3.784751    0.404815    1.295207
H       -2.218204    0.280098    2.144021
C        1.247726   -2.364640   -1.510444
H        2.326384   -2.180413   -1.508791
H        1.078356   -3.446504   -1.499148
H        0.824845   -1.944962   -2.427370
C        1.173494   -2.507590    1.385060
H        0.988415   -3.580378    1.265918
H        2.254058   -2.347742    1.449111
H        0.716478   -2.166709    2.318127
Pd       0.039305    0.862970    0.031732
C        2.242221    1.514962    0.431493
C        1.681577    2.343059   -0.521324
H        2.157524    1.819285    1.475150
H       -0.535146    2.320898    0.090205
H        1.871388    2.176222   -1.580056
H        1.289042    3.317045   -0.254578
C        3.309121    0.497379    0.129589
H        3.267517    0.147833   -0.905947
H        4.285597    0.979584    0.277921
H        3.277589   -0.357296    0.809872

25
Pd-F-c_048, G=-855.261681 a.u., freq(imag)=i640.50
C        2.469763   -1.187798    0.189936
H        3.385245   -1.769286    0.292694
C        2.566261    0.147320    0.237085
H        3.515586    0.666865    0.372613
N        1.401176    1.020852    0.108896
C        1.586049    1.904523   -1.070666
H        0.733955    2.583292   -1.162783
H        2.506353    2.499899   -0.967122
H        1.659199    1.287449   -1.967686
C        1.278224    1.846555    1.337379
H        0.427454    2.526773    1.243625
H        1.125821    1.187446    2.193633
H        2.191987    2.439411    1.497860
S        0.996878   -2.110874   -0.024154
Pd      -0.417935   -0.204174   -0.157039
C       -2.706765    0.134409   -0.382431
C       -1.941295    1.325194   -0.321122
H       -3.058547   -0.165362   -1.369382
H       -1.719618   -1.125990   -0.369023
H       -1.951849    1.908729    0.597927
H       -1.747276    1.880082   -1.236282
C       -3.600346   -0.291801    0.767991
H       -3.151094   -0.037999    1.732193
H       -4.559873    0.234960    0.685467
H       -3.801936   -1.366686    0.755214

29
Pd-F-c_049, G=-894.923221 a.u., freq(imag)=i391.71
C       -2.622274    0.472221    0.055575
H       -3.626384    0.879782    0.134997
C       -2.385146   -0.815513    0.296661
H       -3.204666   -1.477620    0.581765
N       -1.083648   -1.454211    0.197570
C       -1.135087   -2.460039   -0.909004
H       -0.176969   -2.980800   -0.960282
H       -1.930298   -3.195802   -0.728823
H       -1.323162   -1.949720   -1.855112
C       -0.810725   -2.151418    1.489940
H        0.140409   -2.681240    1.415333
H       -0.756182   -1.416523    2.295143
H       -1.603566   -2.877729    1.714911
S       -1.363553    1.583053   -0.544172
C       -1.361355    2.876277    0.764275
H       -1.117760    2.448926    1.737183
H       -0.606809    3.609298    0.470827
H       -2.343193    3.354951    0.783295
Pd       0.490157    0.087935   -0.241876
C        2.888935    0.072678   -0.343136
C        2.251600   -1.158415   -0.111511
H        3.181757    0.293096   -1.368915
H        1.566731    1.200103   -0.574557
H        2.276033   -1.582541    0.890760
H        2.141403   -1.861582   -0.934602
C        3.627181    0.831727    0.732003
H        3.205209    0.651059    1.724136
H        4.667122    0.479265    0.733633
H        3.646740    1.907567    0.541543

21
Pd-F-c_050, G=-778.786016 a.u., freq(imag)=i40.35
C        2.129920   -1.719712    0.354110
H        2.811549   -2.555810    0.559867
C        2.675218   -0.368103    0.325431
H        3.740741   -0.235273    0.494904
O        0.933175   -1.996071    0.163394
P        1.579523    0.873307    0.036475
C        2.457419    2.484407    0.042966
H        3.526407    2.361540    0.233111
H        2.309663    2.975772   -0.925905
H        2.018259    3.130461    0.812017
Pd      -0.535160   -0.457994   -0.253939
C       -2.761440    0.333120   -0.038322
C       -1.975234    1.060207   -0.921512
H       -3.397048   -0.447184   -0.452080
H       -1.578176   -1.581228   -0.448729
H       -1.559679    2.017641   -0.616682
H       -2.044028    0.876795   -1.991851
C       -3.025284    0.706904    1.388442
H       -2.323082    1.456263    1.763689
H       -4.040429    1.125331    1.447144
H       -3.008651   -0.168560    2.044758

17
Pd-F-c_051, G=-795.725965 a.u., freq(imag)=i42.18
C        2.615604   -0.919555    0.352268
H        3.516731   -1.514404    0.551629
C        2.736867    0.567494    0.335406
H        3.723777    0.994622    0.514781
O        1.546165   -1.492298    0.157796
S        1.450273    1.534668    0.069882
Pd      -0.268424   -0.362494   -0.254048
C       -2.618135   -0.055862   -0.064565
C       -1.961056    0.848279   -0.893079
H       -3.087172   -0.919572   -0.532099
H       -1.084902   -1.645553   -0.485019
H       -1.746799    1.853873   -0.536110
H       -1.977484    0.708552   -1.972407
C       -2.981239    0.195283    1.366281
H       -2.439354    1.041044    1.797633
H       -4.057327    0.419557    1.404100
H       -2.825884   -0.693537    1.985328

17
Pd-F-c_052, G=-857.962292 a.u., freq(imag)=i604.29
C        2.882862    0.014233    0.255136
H        3.899627    0.337080    0.411669
C        2.408984   -1.239720    0.094604
H        3.163901   -2.036850    0.131950
O        1.183608   -1.640911   -0.098958
Cl       1.705031    1.368873    0.202658
Pd      -0.255101   -0.142404   -0.166580
C       -2.565815    0.042198   -0.339577
C       -1.852989    1.262013   -0.276394
H       -2.917503   -0.267943   -1.323163
H       -1.453622   -1.150290   -0.416400
H       -1.854740    1.829238    0.652864
H       -1.691896    1.836003   -1.186322
C       -3.382227   -0.472234    0.828623
H       -2.930205   -0.193063    1.784070
H       -4.384343   -0.026743    0.777175
H       -3.495854   -1.559341    0.802990

17
Pd-F-c_053, G=-497.584854 a.u., freq(imag)=i620.45
C        2.796028    0.498345    0.321396
H        3.682109    1.076981    0.523691
C        2.608796   -0.813648    0.104855
H        3.500066   -1.451671    0.134098
O        1.467440   -1.418706   -0.139486
F        1.630840    1.321364    0.279992
Pd      -0.087495   -0.042998   -0.146586
C       -2.393784   -0.004015   -0.361019
C       -1.757118    1.254644   -0.188944
H       -2.723105   -0.244766   -1.372420
H       -1.277442   -1.053241   -0.466608
H       -1.819757    1.750194    0.778938
H       -1.624777    1.908148   -1.049087
C       -3.220557   -0.634512    0.744689
H       -2.804407   -0.407746    1.729868
H       -4.238199   -0.226633    0.696416
H       -3.286998   -1.720849    0.638165

21
Pd-F-c_054, G=-512.842493 a.u., freq(imag)=i618.65
C        2.254070   -1.417300    0.114880
H        3.008770   -2.210409    0.170131
C        2.616873   -0.171998    0.480824
H        3.573229    0.145321    0.878053
O        1.060811   -1.787719   -0.298846
O        1.599863    0.829596    0.484166
C        2.002180    2.040474   -0.166463
H        2.886775    2.446601    0.339647
H        2.237655    1.859446   -1.221550
H        1.176546    2.749411   -0.074857
Pd      -0.244512   -0.185010   -0.154504
C       -2.505979    0.229070   -0.340740
C       -1.698948    1.359517   -0.051513
H       -2.869027    0.140589   -1.364710
H       -1.534322   -0.998115   -0.614382
H       -1.691544    1.756612    0.962353
H       -1.484062    2.074545   -0.843437
C       -3.403687   -0.398002    0.708606
H       -2.954425   -0.335586    1.703380
H       -4.357691    0.144845    0.725328
H       -3.616785   -1.448374    0.491079

25
Pd-F-c_055, G=-818.915048 a.u., freq(imag)=i332.80
C       -1.750290    2.055129    0.189864
H       -2.271653    3.018280    0.289602
C       -2.487575    0.899204    0.254118
H       -3.563965    0.925446    0.398788
O       -0.469250    2.171139    0.020235
C       -2.262527   -1.601137   -1.302554
H       -2.153496   -1.045088   -2.237748
H       -1.733783   -2.556133   -1.396401
H       -3.326741   -1.802696   -1.133792
C       -1.882216   -1.687556    1.543365
H       -1.526141   -1.188204    2.448645
H       -2.955173   -1.885852    1.648737
H       -1.356671   -2.643094    1.437474
P       -1.552647   -0.596628    0.082612
Pd       0.609928    0.382975   -0.176476
C        2.731692   -0.471959   -0.373498
C        1.715260   -1.446103   -0.402670
H        3.156302   -0.169467   -1.327661
H        1.972609    1.227787   -0.352556
H        1.544928   -2.064256    0.476335
H        1.412700   -1.880655   -1.352160
C        3.631542   -0.284728    0.828281
H        3.098506   -0.485112    1.762056
H        4.470579   -0.990863    0.756407
H        4.043721    0.726251    0.877694

21
Pd-F-c_056, G=-835.852289 a.u., freq(imag)=i519.32
C        2.622330   -0.567790    0.501251
H        3.639305   -0.523530    0.872464
C        2.059813   -1.705057   -0.002331
H        2.699586   -2.596091   -0.075168
O        0.839838   -1.882259   -0.408977
S        1.605758    0.864506    0.694752
C        2.109807    1.957228   -0.707359
H        2.022733    1.422131   -1.654222
H        1.456505    2.834873   -0.704259
H        3.143540    2.275075   -0.548931
Pd      -0.410192   -0.230585   -0.164089
C       -2.637599    0.354170   -0.338916
C       -1.773773    1.399268    0.054166
H       -2.965824    0.350572   -1.376805
H       -1.664487   -1.017921   -0.756992
H       -1.751857    1.708699    1.097143
H       -1.485383    2.156398   -0.671854
C       -3.574280   -0.324669    0.637544
H       -3.140118   -0.371291    1.639956
H       -4.505314    0.255482    0.693167
H       -3.828483   -1.340433    0.323258

21
Pd-F-c_057, G=-897.605817 a.u., freq(imag)=i45.06
C        2.779397   -0.654141    0.331508
H        3.737497   -1.120089    0.513914
C        2.560998    0.655430    0.403972
H        3.372053    1.335046    0.649638
O        1.333039    1.233001    0.209104
C        1.355469    2.674110    0.023069
H        1.853179    2.917427   -0.918961
H        0.316870    2.997210   -0.002902
H        1.868375    3.140804    0.868089
Cl       1.505608   -1.803779   -0.067633
Pd      -0.397558   -0.206028   -0.217109
C       -2.813962    0.027609   -0.250096
C       -2.035842    1.181151   -0.384042
H       -3.186137   -0.432229   -1.165044
H       -1.428501   -1.300497   -0.536055
H       -1.922299    1.842787    0.474321
H       -1.896781    1.622736   -1.369530
C       -3.463656   -0.412782    1.028345
H       -2.984773    0.018819    1.910625
H       -4.508359   -0.071401    0.999538
H       -3.487547   -1.501376    1.123799

21
Pd-F-c_058, G=-537.231767 a.u., freq(imag)=i85.47
C        2.556841   -1.222567    0.319725
H        3.326547   -1.960686    0.489798
C        2.624461    0.086197    0.524404
H        3.529277    0.557314    0.894228
O        1.533939    0.903683    0.321280
C        1.855039    2.288975    0.028157
H        2.346638    2.361137   -0.945490
H        0.909481    2.828637    0.019297
H        2.499406    2.683983    0.818395
F        1.380893   -1.778160   -0.150253
Pd      -0.330537   -0.272713   -0.287034
C       -2.669395    0.139715   -0.160444
C       -1.826905    1.233933   -0.410077
H       -3.177212   -0.302227   -1.016961
H       -1.416241   -1.240874   -0.771998
H       -1.592304    1.917857    0.405268
H       -1.751773    1.633657   -1.419940
C       -3.210950   -0.228298    1.188063
H       -2.627939    0.200449    2.006786
H       -4.236615    0.163616    1.249258
H       -3.278655   -1.311814    1.317987

29
Pd-F-c_059, G=-858.564810 a.u., freq(imag)=i38.68
C       -2.415615    1.002022    0.455239
H       -3.266193    1.642063    0.676635
C       -2.484759   -0.330535    0.394000
H       -3.444667   -0.802856    0.588637
O       -1.237247    1.693383    0.268810
C       -1.501692   -2.365200   -1.434667
H       -1.695495   -1.728663   -2.302279
H       -0.687260   -3.053507   -1.682812
H       -2.399682   -2.950423   -1.210730
C       -1.365851    3.132074    0.081429
H       -1.769918    3.337340   -0.912970
H       -2.018814    3.536066    0.859183
H       -0.363636    3.541513    0.180560
C       -0.871614   -2.527808    1.397039
H       -0.047664   -3.221321    1.199705
H       -0.665859   -1.994940    2.329384
H       -1.794726   -3.105723    1.511331
P       -1.014717   -1.322393    0.006992
Pd       0.588266    0.536178   -0.249995
C        2.846832    0.076885   -0.046826
C        2.223773   -0.653060   -1.056621
H        3.370714    0.986083   -0.329763
H        1.426758    1.857671   -0.423936
H        1.983419   -1.700382   -0.898693
H        2.295533   -0.324324   -2.090890
C        3.137755   -0.445159    1.328694
H        2.540418   -1.326963    1.576293
H        4.200133   -0.725119    1.372410
H        2.982451    0.322798    2.092646

21
Pd-F-c_060, G=-835.841092 a.u., freq(imag)=i607.48
C        2.611244   -0.917162    0.256847
H        3.551436   -1.446772    0.395976
C        2.614489    0.402641    0.462557
H        3.471066    0.996554    0.766612
O        1.416604    1.141826    0.381010
C        1.583541    2.447431   -0.186441
H        1.878254    2.379454   -1.239516
H        0.626589    2.961349   -0.092758
H        2.349250    2.994972    0.376530
S        1.223954   -1.897024   -0.197754
Pd      -0.334189   -0.092669   -0.129760
C       -2.641691    0.087072   -0.343972
C       -1.959038    1.319746   -0.140191
H       -2.996257   -0.099502   -1.358826
H       -1.622024   -0.999364   -0.478034
H       -2.004274    1.789074    0.841124
H       -1.812351    1.989466   -0.985025
C       -3.505495   -0.520948    0.749064
H       -3.067985   -0.350983    1.736597
H       -4.495389   -0.048515    0.722266
H       -3.640035   -1.597867    0.612801

25
Pd-F-c_061, G=-875.506447 a.u., freq(imag)=i528.10
C       -2.678219   -0.021614   -0.473205
H       -3.710951   -0.263036   -0.700884
C       -2.321101    1.245805   -0.254627
H       -3.034970    2.064270   -0.290417
O       -1.032903    1.614417    0.044801
C       -0.779540    3.041949    0.092168
H       -1.493567    3.516872    0.770146
H        0.230880    3.161438    0.477807
H       -0.856537    3.464716   -0.913029
S       -1.505755   -1.360867   -0.533028
C       -2.013945   -2.371200    0.920995
H       -3.030120   -2.734287    0.752292
H       -1.328116   -3.220327    0.964613
H       -1.958513   -1.787821    1.840313
Pd       0.462041   -0.071562    0.079897
C        2.816721   -0.385610    0.375175
C        2.301899    0.917249    0.561308
H        3.010666   -0.965495    1.278268
H        1.489702   -1.276073    0.135539
H        2.463939    1.662288   -0.216998
H        2.156087    1.291668    1.573225
C        3.614617   -0.782173   -0.845837
H        3.307210   -0.223630   -1.733583
H        4.668977   -0.554319   -0.642834
H        3.544112   -1.852318   -1.055557

21
Pd-F-c_062, G=-1101.769723 a.u., freq(imag)=i267.76
C        2.441968   -1.469061    0.166005
H        3.260969   -2.183955    0.255505
C        2.772769   -0.076484    0.210613
H        3.816842    0.205478    0.328157
S        0.926126   -2.133919   -0.009738
P        1.519111    1.049176    0.079552
C        2.195518    2.749615    0.159873
H        3.281682    2.744547    0.280481
H        1.930460    3.286536   -0.758539
H        1.735045    3.282236    1.000199
Pd      -0.517129   -0.181482   -0.167027
C       -2.899545    0.311263   -0.323919
C       -2.023499    1.402032   -0.371003
H       -3.246357   -0.090213   -1.274990
H       -1.749577   -1.174244   -0.338963
H       -1.915409    2.037083    0.506382
H       -1.776588    1.850124   -1.331298
C       -3.709327   -0.052719    0.892011
H       -3.231822    0.274347    1.819319
H       -4.678322    0.458235    0.808104
H       -3.910976   -1.124827    0.949948

25
Pd-F-c_063, G=-1203.660452 a.u., freq(imag)=i68.43
C        2.423351    1.641753    0.132092
H        3.147955    2.446109    0.192097
C        2.689466    0.340647    0.147615
H        3.739508    0.058454    0.228143
P        1.421282   -0.973550    0.040559
C        1.762865   -2.022772    1.519860
H        1.106827   -2.899136    1.500052
H        2.802739   -2.364967    1.532721
H        1.558283   -1.456398    2.432591
C        1.986622   -2.004429   -1.381235
H        1.335703   -2.879872   -1.473330
H        1.922154   -1.426520   -2.307293
H        3.016773   -2.346835   -1.239549
Cl       0.779683    2.306900    0.003687
Pd      -0.694664    0.305375   -0.118701
C       -2.760313   -0.719910    0.479931
C       -2.025402   -1.405429   -0.483001
H       -2.539330   -0.934326    1.526063
H       -1.902536    1.284285   -0.263803
H       -2.325985   -1.360118   -1.528279
H       -1.416667   -2.255381   -0.192446
C       -4.053041    0.002417    0.226453
H       -4.177403    0.283623   -0.822072
H       -4.863518   -0.690542    0.495857
H       -4.165099    0.886690    0.858131

25
Pd-F-c_064, G=-1141.910008 a.u., freq(imag)=i563.38
C       -2.236214    1.726423    0.196106
H       -2.968134    2.530067    0.293082
C       -2.663663    0.442664    0.240329
H       -3.718426    0.204596    0.369890
P       -1.437170   -0.857652    0.076564
C       -2.005695   -1.936744   -1.315537
H       -1.344006   -2.803666   -1.415247
H       -3.029964   -2.289419   -1.149375
H       -1.973912   -1.363987   -2.246514
C       -1.656478   -1.966025    1.542742
H       -0.993289   -2.833799    1.462167
H       -1.399587   -1.412745    2.450303
H       -2.691687   -2.317183    1.621288
S       -0.598199    2.305727   -0.004673
Pd       0.624409    0.256529   -0.170226
C        2.849129   -0.403099   -0.370408
C        1.931549   -1.474924   -0.358538
H        3.241929   -0.103682   -1.340007
H        1.988722    1.126259   -0.351730
H        1.832888   -2.077690    0.541799
H        1.667419   -1.965204   -1.291983
C        3.751542   -0.114993    0.811966
H        3.244980   -0.324042    1.758505
H        4.637808   -0.760837    0.748481
H        4.090169    0.924332    0.826090

29
Pd-F-c_065, G=-1181.561176 a.u., freq(imag)=i55.56
C       -2.495586    1.155736   -0.252765
H       -3.330116    1.851551   -0.317839
C       -2.664169   -0.160723   -0.103099
H       -3.678341   -0.556515   -0.044897
P       -1.246319   -1.310455    0.018000
C       -1.507994   -2.505100   -1.365038
H       -0.748724   -3.292166   -1.311781
H       -2.498125   -2.969037   -1.308336
H       -1.405918   -1.989727   -2.323993
C       -1.618616   -2.300699    1.530306
H       -0.865125   -3.086497    1.645800
H       -1.584878   -1.657270    2.413848
H       -2.605470   -2.770453    1.463628
S       -0.895791    1.925551   -0.520837
C       -0.881066    3.196396    0.807419
H        0.050812    3.752362    0.688704
H       -1.730411    3.866081    0.652579
H       -0.923757    2.732347    1.792817
Pd       0.678674    0.221674   -0.006573
C        2.868220   -0.751297   -0.348464
C        2.170238   -1.336107    0.687853
H        2.711928   -1.150494   -1.351397
H        1.726984    1.394020    0.000075
H        2.404001   -1.082235    1.720050
H        1.628223   -2.261722    0.526820
C        4.051247    0.161355   -0.190073
H        4.095096    0.616454    0.802533
H        4.955509   -0.448502   -0.329047
H        4.073098    0.945455   -0.950647

17
Pd-F-c_066, G=-1180.954018 a.u., freq(imag)=i150.67
C        2.604637    0.925245    0.310031
H        3.455132    1.585576    0.482553
C        2.897373   -0.377487    0.254174
H        3.867310   -0.843432    0.357223
S        1.069182    1.738246    0.145239
Cl       1.614988   -1.589980   -0.025519
Pd      -0.382265   -0.170915   -0.201836
C       -2.678188   -0.065832   -0.286905
C       -2.033316    1.177896   -0.384297
H       -3.029195   -0.518530   -1.211141
H       -1.312702   -1.439701   -0.465132
H       -1.991414    1.833989    0.481565
H       -1.907158    1.653257   -1.353201
C       -3.358880   -0.534952    0.976601
H       -2.881623   -0.119806    1.868378
H       -4.404283   -0.196108    0.957954
H       -3.363354   -1.624665    1.058664

21
Pd-F-c_067, G=-1158.845696 a.u., freq(imag)=i545.90
C       -2.734598    0.142829   -0.518400
C       -2.359000    1.414559   -0.277012
S       -1.547360   -1.183706   -0.537363
S       -0.772571    2.016203    0.126447
C       -2.031902   -2.143820    0.957419
H       -3.046026   -2.526216    0.815785
H       -1.334940   -2.980185    1.050415
H       -1.984686   -1.511091    1.844530
H       -3.747344   -0.130488   -0.800210
H       -3.129668    2.184021   -0.341095
Pd       0.467762   -0.044226    0.076391
C        2.750687   -0.366308    0.359249
C        2.298651    0.951899    0.583025
H        2.954332   -0.972655    1.239870
H        1.349382   -1.402761    0.105592
H        2.459689    1.710625   -0.179253
H        2.166137    1.314681    1.598600
C        3.526076   -0.744269   -0.884893
H        3.186673   -0.173260   -1.753461
H        4.588405   -0.518079   -0.720866
H        3.440382   -1.809489   -1.115557

21
Pd-F-c_068, G=-1220.596812 a.u., freq(imag)=i40.84
C        2.611430    0.306141    0.659965
H        3.516705    0.802530    1.002668
C        2.673643   -0.993601    0.387855
H        3.567769   -1.597847    0.490295
S        1.147911    1.319133    0.627404
C        1.618859    2.575605   -0.633972
H        0.783523    3.276383   -0.698571
H        2.506410    3.108076   -0.285560
H        1.799209    2.107335   -1.601886
Cl       1.312490   -1.956611   -0.188691
Pd      -0.543868   -0.304306   -0.301410
C       -2.882021    0.064676   -0.110671
C       -2.138757    1.159026   -0.550486
H       -3.378907   -0.540954   -0.866171
H       -1.474445   -1.398704   -0.879963
H       -1.907939    1.962463    0.145921
H       -2.112256    1.405610   -1.609844
C       -3.314782   -0.163134    1.305686
H       -2.742264    0.432343    2.021516
H       -4.373279    0.124739    1.383447
H       -3.255723   -1.219919    1.582014

23
Pd-F-c_069, G=-1035.953205 a.u., freq(imag)=i98.99
C        1.945660   -0.748860   -0.044666
C        2.011544    0.632768    0.084355
C        3.243550    1.250654    0.285142
C        4.392186    0.459769    0.352844
C        4.309468   -0.928474    0.221165
C        3.074029   -1.547540    0.019514
H        3.299114    2.329309    0.385308
H        5.354017    0.936711    0.509198
H        5.206185   -1.536754    0.274573
H        2.975886   -2.622621   -0.087163
F        0.723378   -1.363390   -0.245837
Cl       0.545000    1.623637   -0.011337
Pd      -1.266369   -0.224092   -0.297087
C       -3.625498   -0.204565    0.046536
C       -3.032540    0.962134   -0.459073
H       -4.112258   -0.865513   -0.669941
H       -2.184551   -1.427466   -0.555629
H       -2.856587    1.804513    0.209145
H       -3.113393    1.191503   -1.520163
C       -3.960367   -0.434394    1.488924
H       -3.401188    0.221190    2.160867
H       -5.033102   -0.226759    1.614356
H       -3.804762   -1.476183    1.782276

25
Pd-F-c_070, G=-1012.642495 a.u., freq(imag)=i550.99
C        4.276771   -1.035124    0.104327
C        4.821158    0.270949    0.173091
C        4.133049    1.463745    0.176890
C        2.963746   -1.448460    0.025401
C        2.733720    1.652268    0.113240
C        1.734482   -0.713027   -0.012882
C        1.733495    0.717220    0.033376
H        5.006739   -1.840708    0.115066
H        5.904605    0.331705    0.228980
H        4.720761    2.375266    0.235218
H        2.816566   -2.524545   -0.016528
H        2.380235    2.680199    0.128631
F        0.487370    1.296930   -0.010017
S        0.298333   -1.639125   -0.115301
Pd      -1.462104    0.002834   -0.161252
C       -3.846799    0.125177   -0.230135
C       -3.130042    1.347241   -0.233481
H       -4.225503   -0.212815   -1.196492
H       -2.747624   -0.928903   -0.282498
H       -3.083282    1.939063    0.680153
H       -2.994363    1.886430   -1.169762
C       -4.617093   -0.358722    0.981493
H       -4.143644   -0.044349    1.915133
H       -5.621747    0.079983    0.937939
H       -4.730573   -1.445653    0.988829

23
Pd-F-c_071, G=-974.190937 a.u., freq(imag)=i54.54
C        1.899957   -0.721624   -0.051503
C        1.826285    0.666160    0.062868
C        3.060305    1.307504    0.301378
C        4.248947    0.588739    0.406937
C        4.258248   -0.803932    0.279956
C        3.056698   -1.474156    0.044040
H        3.064499    2.388920    0.399840
H        5.177562    1.121967    0.591388
H        5.183885   -1.364668    0.364290
H        3.006132   -2.553078   -0.061765
F        0.717058   -1.432590   -0.287976
S        0.329876    1.599517   -0.099222
Pd      -1.198642   -0.263195   -0.317192
C       -3.418968   -0.132456    0.085825
C       -2.839272    1.081285   -0.325615
H       -3.984617   -0.690669   -0.655328
H       -2.103485   -1.544109   -0.571828
H       -2.608171    1.849071    0.408097
H       -2.953267    1.419196   -1.352434
C       -3.736577   -0.450424    1.524976
H       -3.091464    0.101180    2.214125
H       -4.779621   -0.167213    1.727226
H       -3.639202   -1.519153    1.733401

27
Pd-F-c_072, G=-1013.844303 a.u., freq(imag)=i52.20
C        1.923777   -0.778266    0.326760
C        1.900177    0.521329   -0.176375
C        3.118251    1.083126   -0.583835
C        4.301961    0.353899   -0.464618
C        4.281886   -0.943580    0.053020
C        3.077614   -1.528510    0.454909
H        3.128313    2.087198   -0.996585
H        5.239185    0.798194   -0.783200
H        5.202683   -1.511291    0.140091
H        3.029301   -2.536382    0.852902
F        0.730749   -1.368720    0.718960
S        0.373970    1.456089   -0.329826
C        0.279257    2.286107    1.314164
H        1.141438    2.947098    1.421387
H       -0.636985    2.881745    1.312983
H        0.253425    1.555360    2.123815
Pd      -1.217518   -0.515764   -0.146657
C       -3.548936   -0.369400   -0.290997
C       -2.839507    0.313244   -1.285073
H       -3.946284   -1.350319   -0.543255
H       -2.006658   -1.841795   -0.041080
H       -2.720184    1.392841   -1.223887
H       -2.729449   -0.128254   -2.273483
C       -4.106217    0.261921    0.949156
H       -3.642272    1.225376    1.175982
H       -5.181577    0.426312    0.788531
H       -4.014973   -0.399087    1.815950

29
Pd-F-c_073, G=-1069.419998 a.u., freq(imag)=i51.61
C        4.497566    0.239359    0.832174
C        3.988963   -1.025425    0.902809
C        2.751035   -1.492855    0.364655
C        3.891513    1.363875    0.192714
C        1.693979   -0.784633   -0.123990
C        2.615963    1.534515   -0.262175
C        1.450101    0.657164   -0.202012
H        5.489511    0.402113    1.244599
H        4.604929   -1.791238    1.365749
H        2.633692   -2.573317    0.364489
H        4.544469    2.224168    0.063402
H        2.418909    2.497536   -0.719733
N        0.226138    1.119289   -0.308604
C        0.039140    2.566489   -0.444507
H        0.427619    2.931442   -1.404638
H       -1.022961    2.798077   -0.419746
H        0.531722    3.120178    0.364232
Cl       0.368014   -1.812499   -0.745785
Pd      -1.500564   -0.279516   -0.365222
C       -3.578268    0.050681    0.692048
C       -3.152392    1.104558   -0.112419
H       -4.293256   -0.652371    0.270795
H       -2.534720   -1.412197   -0.546535
H       -2.721467    1.985538    0.355776
H       -3.565524    1.233187   -1.110433
C       -3.396219   -0.017043    2.179153
H       -2.632350    0.677310    2.539151
H       -4.353824    0.244921    2.651720
H       -3.148304   -1.030257    2.509230

29
Pd-F-c_074, G=-709.058877 a.u., freq(imag)=i67.13
C        4.642544   -0.037592    0.384498
C        4.115167   -1.291704    0.256189
C        2.749721   -1.634830    0.038495
C        3.937447    1.201931    0.327637
C        1.662561   -0.829305   -0.071789
C        2.607770    1.476837    0.152095
C        1.456300    0.609759   -0.029111
H        5.714571    0.035806    0.543837
H        4.797771   -2.133994    0.319834
H        2.525704   -2.694398   -0.055741
H        4.565514    2.081752    0.447622
H        2.367679    2.532614    0.158861
N        0.228242    1.070398   -0.168771
C        0.016287    2.518332   -0.192745
H        0.607762    3.004351   -0.979047
H       -1.031810    2.724356   -0.402120
H        0.267020    2.983099    0.770257
F        0.494962   -1.540042   -0.286252
Pd      -1.432094   -0.362958   -0.363961
C       -3.635835   -0.198642    0.324237
C       -3.163499    0.870022   -0.452052
H       -4.251995   -0.945990   -0.170473
H       -2.373807   -1.550469   -0.663690
H       -2.886311    1.800459    0.038130
H       -3.439293    0.940423   -1.502097
C       -3.692971   -0.201399    1.823604
H       -3.028120    0.542621    2.270168
H       -4.725107    0.030488    2.123906
H       -3.458548   -1.187937    2.234066

37
Pd-F-c_075, G=-743.740167 a.u., freq(imag)=i183.67
C        3.857395   -0.919509   -0.983002
C        2.574858   -1.377330   -0.535923
C        1.541983   -0.693491    0.038407
C        4.486167    0.254080   -0.685371
C        1.481484    0.764860    0.245189
C        3.970601    1.308214    0.131543
C        2.690154    1.519806    0.548593
H        4.418427   -1.644547   -1.566909
H        2.417353   -2.435266   -0.710267
H        5.500947    0.383698   -1.051547
H        4.695477    2.060417    0.435216
C        0.165502    2.764611    0.439430
H        0.882991    3.327508   -0.169446
H       -0.840396    3.074638    0.159940
H        0.318463    3.034017    1.493598
H        2.526768    2.408781    1.150364
C        0.156264   -2.764008   -0.085221
H        0.185063   -2.740133   -1.175532
H        0.930830   -3.440505    0.297802
H       -0.816049   -3.135838    0.236359
C        0.265241   -1.451624    1.953977
H        0.342672   -0.448379    2.372603
H       -0.688261   -1.889927    2.252768
H        1.089171   -2.071746    2.328572
N        0.296302    1.323010    0.235240
N        0.317426   -1.387171    0.453909
Pd      -1.307590   -0.046931   -0.155843
C       -3.581695    0.190034   -0.802603
C       -2.822291    1.364739   -0.722346
H       -3.693536   -0.266949   -1.783890
H       -2.366444   -1.177755   -0.467357
H       -2.967152    2.028664    0.128316
H       -2.434241    1.818897   -1.631606
C       -4.612559   -0.197807    0.226847
H       -4.369503    0.195441    1.217520
H       -5.574485    0.231935   -0.083769
H       -4.743672   -1.280444    0.294856

27
Pd-F-c_076, G=-645.772675 a.u., freq(imag)=i33.78
C        4.148469   -0.798124    0.266129
C        3.023683   -1.547162    0.139907
C        1.744907   -0.889062    0.014430
C        1.693317    0.630846    0.034292
C        2.952673    1.349817    0.173728
C        4.111378    0.657559    0.282752
H        5.114811   -1.285413    0.358284
H        3.035035   -2.631497    0.124810
H        2.963006    2.432216    0.190662
H        5.050942    1.191264    0.386921
O        0.688586   -1.543125   -0.107979
N        0.500335    1.130264   -0.074625
C        0.241333    2.560763   -0.074733
H       -0.293475    2.809097   -0.998042
H       -0.428305    2.785989    0.763148
H        1.130453    3.188239    0.002845
Pd      -1.104442   -0.431726   -0.285926
C       -3.420369   -0.136431    0.087867
C       -2.822781    0.850599   -0.683057
H       -3.931923   -0.943540   -0.431558
H       -1.944790   -1.704065   -0.483607
H       -2.574525    1.809929   -0.234511
H       -2.919432    0.830199   -1.766636
C       -3.683899   -0.036557    1.561103
H       -3.109321    0.762874    2.036777
H       -4.753210    0.175374    1.702735
H       -3.478215   -0.981615    2.072456

29
Pd-F-c_077, G=-684.683767 a.u., freq(imag)=i346.43
C        3.990743   -1.445109    0.075256
C        2.630501   -1.726808   -0.030159
C        1.491942   -0.891475   -0.053768
C        4.635798   -0.218526    0.190246
C        1.491205    0.592001    0.028998
C        4.014944    1.034776    0.223410
C        2.673096    1.381385    0.154257
H        4.636898   -2.321750    0.065304
H        2.359089   -2.776516   -0.110739
H        5.720293   -0.231839    0.260925
H        4.690144    1.884367    0.319284
O        0.351595   -1.480439   -0.159940
N        0.273972    1.135412   -0.024616
H        2.496473    2.449687    0.207009
C        0.130993    2.579702    0.031237
H        0.514166    2.998141    0.975192
H        0.661741    3.080122   -0.793577
H       -0.924154    2.842572   -0.045350
Pd      -1.311459   -0.247855   -0.192379
C       -3.608728   -0.192374   -0.202553
C       -2.980610    1.067126   -0.227063
H       -3.991609   -0.574144   -1.146743
H       -2.339172   -1.449308   -0.352758
H       -2.948472    1.662152    0.683884
H       -2.919367    1.620916   -1.161239
C       -4.290444   -0.731580    1.035659
H       -3.792820   -0.388279    1.946807
H       -5.327558   -0.369380    1.053341
H       -4.315741   -1.824481    1.046832

33
Pd-F-c_078, G=-724.321484 a.u., freq(imag)=i58.42
C       -4.132688    0.914793   -0.250706
C       -2.791331    1.380751   -0.138287
C       -1.622377    0.697302    0.067266
C       -4.619916   -0.340389   -0.012757
C       -1.405663   -0.756519    0.107990
C       -3.859809   -1.471296    0.394535
C       -2.503336   -1.641087    0.453096
H       -4.854462    1.681974   -0.517739
H       -2.695474    2.453526   -0.259727
H       -5.693115   -0.484593   -0.098239
H       -4.444163   -2.340706    0.687753
O       -0.435919    1.394487    0.196459
N       -0.186344   -1.209499   -0.098287
H       -2.183694   -2.615312    0.805343
C        0.033655   -2.654504   -0.131386
H        0.998841   -2.860263   -0.591604
H        0.042518   -3.085836    0.879400
H       -0.731525   -3.170744   -0.722838
C       -0.442133    2.835692    0.359079
H       -1.138871    3.109216    1.154918
H        0.574829    3.097081    0.640898
H       -0.708793    3.322011   -0.582934
Pd       1.390603    0.280120   -0.272566
C        3.700441   -0.016616   -0.040356
C        3.049614   -0.961095   -0.835760
H        4.223991    0.792936   -0.542909
H        2.301400    1.526310   -0.456806
H        2.834059   -1.942669   -0.422305
H        3.107085   -0.893189   -1.919930
C        4.044789   -0.215416    1.406939
H        3.454301   -1.009473    1.871519
H        5.107109   -0.491750    1.469432
H        3.922533    0.706837    1.982246

37
Pd-F-c_079, G=-1030.386512 a.u., freq(imag)=i593.67
C       -4.116138    0.594336   -0.890057
C       -2.839987    1.146413   -0.540509
C       -1.715336    0.549458   -0.040379
C       -4.619954   -0.620494   -0.527463
C       -1.517353   -0.886923    0.206962
C       -3.967470   -1.606321    0.280620
C       -2.651697   -1.714080    0.616718
H       -4.773485    1.260913   -1.442573
H       -2.768693    2.213782   -0.735427
H       -5.644337   -0.842577   -0.814991
H       -4.615610   -2.391920    0.663455
C       -0.097939   -2.810521    0.402979
H       -0.850921   -3.417917   -0.112311
H        0.884031   -3.098094    0.032650
H       -0.135403   -3.043948    1.476125
H       -2.395242   -2.554620    1.254087
C       -0.323295    3.102493   -0.696640
H       -0.391296    2.878245   -1.764726
H       -1.178561    3.713969   -0.391359
H        0.590076    3.681179   -0.526723
C       -0.337719    2.087734    2.027890
H       -0.350792    1.213258    2.684139
H        0.530896    2.700395    2.288690
H       -1.251069    2.671088    2.183005
N       -0.298127   -1.378035    0.164904
P       -0.185299    1.544875    0.269899
Pd       1.401056   -0.090541   -0.169900
C        3.717566   -0.317853   -0.692775
C        2.974774   -1.517749   -0.619920
H        3.914592    0.072615   -1.691210
H        2.666979    0.874535   -0.445706
H        3.094436   -2.155753    0.253971
H        2.654850   -2.005494   -1.538067
C        4.731543    0.064095    0.366216
H        4.424127   -0.275215    1.359204
H        5.683128   -0.422275    0.118222
H        4.908107    1.142339    0.400271

27
Pd-F-c_080, G=-968.752466 a.u., freq(imag)=i411.14
C        1.890834   -0.837239    0.004399
C        1.764333    0.657823    0.045593
C        2.995148    1.430487    0.172826
C        4.196691    0.807360    0.246590
C        4.302663   -0.632256    0.199955
C        3.194759   -1.420049    0.085316
H        2.951024    2.510092    0.217781
H        5.104481    1.394400    0.344968
H        5.286591   -1.087506    0.259785
H        3.276454   -2.501368    0.052861
N        0.561720    1.161578   -0.033425
C        0.306274    2.595123   -0.020717
H        1.196767    3.223403   -0.041636
H       -0.317258    2.835671   -0.887450
H       -0.277003    2.829957    0.877215
S        0.549560   -1.830910   -0.140916
Pd      -1.148967   -0.174807   -0.181180
C       -3.551264    0.003978   -0.203116
C       -2.821676    1.205088   -0.230406
H       -3.919125   -0.372565   -1.157046
H       -2.330562   -1.227007   -0.301798
H       -2.758313    1.805650    0.675413
H       -2.703511    1.732900   -1.174658
C       -4.269984   -0.495201    1.026399
H       -3.780014   -0.169293    1.947621
H       -5.284968   -0.076636    1.011244
H       -4.363756   -1.583743    1.037588

29
Pd-F-c_081, G=-1007.663706 a.u., freq(imag)=i560.50
C        4.749308    0.132836    0.139874
C        4.232028   -1.133389   -0.049830
C        2.888899   -1.545990   -0.080910
C        3.995005    1.303066    0.339130
C        1.680209   -0.850101   -0.004370
C        2.630518    1.501429    0.304607
C        1.522095    0.617874    0.043817
H        5.831195    0.235758    0.163906
H        4.955325   -1.938278   -0.167837
H        2.757903   -2.620396   -0.189359
H        4.575497    2.200384    0.549105
H        2.340066    2.524022    0.513745
N        0.296243    1.107484   -0.116081
C        0.110523    2.553927   -0.157119
H        0.808416    3.038309   -0.854546
H       -0.901874    2.774110   -0.490850
H        0.244791    3.017719    0.832700
S        0.251304   -1.843441   -0.007778
Pd      -1.386420   -0.174635   -0.167467
C       -3.710748   -0.008931   -0.218687
C       -3.030305    1.224471   -0.297851
H       -4.109119   -0.409488   -1.149848
H       -2.585390   -1.242549   -0.232917
H       -2.990358    1.864575    0.581274
H       -2.934889    1.721196   -1.260603
C       -4.456739   -0.429720    1.031847
H       -3.949041   -0.075177    1.933168
H       -5.463186    0.008780    1.008431
H       -4.563329   -1.515905    1.101078

33
Pd-F-c_082, G=-1047.318943 a.u., freq(imag)=i339.70
C       -4.499985    0.425727   -0.941583
C       -3.935497   -0.763805   -1.298384
C       -2.692700   -1.307343   -0.838792
C       -3.960208    1.388605   -0.029209
C       -1.658453   -0.710317   -0.172317
C       -2.696402    1.501047    0.468065
C       -1.502423    0.705111    0.187929
H       -5.489703    0.645600   -1.333121
H       -4.510128   -1.414879   -1.951660
H       -2.545941   -2.357502   -1.081407
H       -4.659782    2.155202    0.297034
H       -2.535532    2.327191    1.153429
N       -0.296683    1.196868    0.346509
C       -0.144623    2.609016    0.706683
H       -0.397192    2.780635    1.762176
H        0.892615    2.904668    0.562969
H       -0.775725    3.257885    0.088151
S       -0.253085   -1.797625    0.189776
C       -0.492075   -2.097888    1.992309
H        0.360369   -2.696913    2.320320
H       -0.519663   -1.157277    2.543810
H       -1.416311   -2.661951    2.132731
Pd       1.421635   -0.102437    0.105252
C        3.758634    0.224293   -0.290618
C        2.999348    1.367044    0.004017
H        4.321587   -0.222271    0.527571
H        2.613787   -1.132153   -0.071559
H        2.727747    2.045253   -0.803191
H        3.041402    1.791447    1.004984
C        4.237275   -0.111028   -1.681275
H        3.561881    0.274871   -2.449303
H        5.219472    0.359928   -1.820659
H        4.364698   -1.186493   -1.826795

27
Pd-F-c_083, G=-1030.957170 a.u., freq(imag)=i86.17
C        1.944550   -0.748262    0.009269
C        1.648777    0.640399    0.015626
C        2.793736    1.452406    0.286181
C        4.058336    0.913704    0.493376
C        4.284541   -0.464616    0.452691
C        3.197060   -1.304818    0.203840
H        2.670226    2.527412    0.335961
H        4.885887    1.589976    0.694973
H        5.272887   -0.881427    0.616557
H        3.319068   -2.383256    0.168344
N        0.402585    1.125477   -0.245926
C        0.278692    2.569039   -0.318744
H        1.001173    3.006211   -1.026550
H       -0.717141    2.839722   -0.673577
H        0.434739    3.070431    0.653542
Cl       0.585850   -1.882931   -0.304386
Pd      -1.214155   -0.216298   -0.320267
C       -3.440037    0.066120    0.168170
C       -2.741157    1.251455   -0.103831
H       -4.071693   -0.333021   -0.621703
H       -2.298955   -1.346838   -0.557189
H       -2.418362    1.886080    0.717545
H       -2.847991    1.733910   -1.072464
C       -3.776940   -0.393949    1.564678
H       -3.067767   -0.004702    2.300235
H       -4.780214   -0.027723    1.825183
H       -3.793613   -1.484439    1.639920

35
Pd-F-c_084, G=-705.264371 a.u., freq(imag)=i583.98
C       -2.984669   -1.235492    0.165749
C       -1.766139   -0.573057    0.060464
C       -1.683643    0.847935    0.002502
C       -2.925849    1.545833    0.059870
C       -4.135321    0.869169    0.165171
C       -4.187455   -0.526667    0.219710
H       -3.006464   -2.322271    0.207001
H       -2.927666    2.628943    0.019880
H       -5.057334    1.445620    0.205315
H       -5.133865   -1.051956    0.301857
C       -0.422208    2.892884   -0.159783
H        0.614785    3.221409   -0.241668
H       -0.970777    3.298090   -1.028384
H       -0.852878    3.365378    0.740791
C       -0.302106   -2.126783    1.242601
H        0.661889   -2.640755    1.199923
H       -0.317548   -1.454727    2.102392
H       -1.097354   -2.875204    1.360963
N       -0.468059    1.446104   -0.101569
N       -0.495340   -1.329343    0.003959
C       -0.463944   -2.220217   -1.184729
H        0.500512   -2.732908   -1.231740
H       -1.263139   -2.972309   -1.138379
H       -0.597576   -1.615835   -2.083599
Pd       1.122516    0.149530   -0.162974
C        3.438304    0.155895   -0.257851
C        2.849333   -1.130550   -0.249489
H        3.794765    0.523798   -1.219347
H        2.252674    1.280243   -0.301802
H        2.898866   -1.722115    0.663374
H        2.797141   -1.695273   -1.177899
C        4.189228    0.694046    0.944979
H        3.728109    0.363713    1.879897
H        5.219484    0.315397    0.917034
H        4.231239    1.787053    0.949284

29
Pd-F-c_085, G=-684.683767 a.u., freq(imag)=i346.43
C        3.990743   -1.445109    0.075257
C        2.630501   -1.726808   -0.030159
C        1.491942   -0.891475   -0.053768
C        4.635798   -0.218527    0.190246
C        1.491205    0.592001    0.028998
C        4.014944    1.034776    0.223408
C        2.673096    1.381385    0.154256
H        4.636898   -2.321750    0.065306
H        2.359089   -2.776516   -0.110737
H        5.720293   -0.231839    0.260925
H        4.690144    1.884367    0.319281
O        0.351595   -1.480439   -0.159940
N        0.273972    1.135412   -0.024614
C        0.130993    2.579702    0.031238
H        0.661739    3.080122   -0.793577
H       -0.924154    2.842572   -0.045346
H        0.514168    2.998141    0.975193
H        2.496474    2.449688    0.207007
Pd      -1.311459   -0.247855   -0.192379
C       -3.608728   -0.192374   -0.202554
C       -2.980610    1.067127   -0.227063
H       -3.991608   -0.574144   -1.146744
H       -2.339172   -1.449308   -0.352759
H       -2.948472    1.662151    0.683884
H       -2.919366    1.620917   -1.161239
C       -4.290445   -0.731581    1.035657
H       -3.792821   -0.388279    1.946806
H       -5.327559   -0.369380    1.053338
H       -4.315742   -1.824482    1.046830

31
Pd-F-c_086, G=-685.845080 a.u., freq(imag)=i193.24
C        3.041061   -1.252583    0.206741
C        1.803258   -0.658928    0.031080
C        1.605387    0.752418    0.026513
C        2.771935    1.525213    0.259639
C        4.021147    0.931794    0.448433
C        4.173459   -0.451164    0.421248
H        3.144480   -2.332118    0.192678
H        2.692587    2.605698    0.285493
H        4.885320    1.569478    0.619933
H        5.143746   -0.914519    0.570049
C        0.237884    2.698627   -0.285396
H       -0.772869    2.975469   -0.593310
H        0.438570    3.191196    0.683816
H        0.932593    3.141191   -1.019012
C        0.733020   -2.810655   -0.384370
H       -0.274883   -3.165644   -0.591233
H        1.387327   -3.012962   -1.239708
H        1.127703   -3.307110    0.509309
N        0.361130    1.258817   -0.230074
O        0.624787   -1.404358   -0.162633
Pd      -1.157853   -0.155676   -0.276484
C       -3.404952   -0.021364    0.076127
C       -2.763540    1.205744   -0.181820
H       -3.975847   -0.462801   -0.737123
H       -2.184356   -1.365702   -0.467536
H       -2.541714    1.877181    0.644248
H       -2.854549    1.668505   -1.161732
C       -3.817612   -0.453857    1.462665
H       -3.165583   -0.025469    2.228719
H       -4.843821   -0.107618    1.651230
H       -3.809957   -1.541995    1.568842

35
Pd-F-c_087, G=-991.908582 a.u., freq(imag)=i436.53
C        3.180074    0.994120    0.182846
C        1.902277    0.434611    0.068731
C        1.702776   -0.984993    0.000626
C        2.892609   -1.777689    0.058902
C        4.146513   -1.195606    0.172706
C        4.317897    0.194931    0.236701
H        3.285806    2.077372    0.230815
H        2.821249   -2.857508    0.013736
H        5.019343   -1.844552    0.213043
H        5.306386    0.634702    0.325863
C        0.351909   -2.961986   -0.179563
H       -0.693537   -3.250525   -0.273677
H        0.894997   -3.379260   -1.044882
H        0.756758   -3.451547    0.723039
C        0.380450    2.523184    1.475747
H       -0.491174    3.185647    1.443975
H        0.320476    1.907243    2.377277
H        1.288744    3.133799    1.524752
N        0.452775   -1.511523   -0.112979
C        0.584712    2.616416   -1.402793
H       -0.286278    3.278576   -1.452601
H        1.487711    3.225136   -1.283173
H        0.656143    2.059722   -2.341260
P        0.395463    1.417811   -0.007095
Pd      -1.225124   -0.271289   -0.176802
C       -3.541920   -0.264732   -0.232896
C       -2.964098    1.019671   -0.265238
H       -3.891020   -0.673089   -1.178634
H       -2.257871   -1.518365   -0.302845
H       -2.986686    1.632680    0.633378
H       -2.910918    1.560131   -1.206907
C       -4.245254   -0.793051    0.999471
H       -3.758962   -0.445051    1.915212
H       -5.280873   -0.425908    1.002270
H       -4.273646   -1.885688    1.019356

29
Pd-F-c_088, G=-1007.663826 a.u., freq(imag)=i555.48
C        4.026463    1.285692    0.041505
C        4.744955    0.095323    0.253361
C        4.201340   -1.173161    0.298926
C        2.668949    1.500108   -0.075036
C        2.861395   -1.568303    0.145337
C        1.531503    0.617573   -0.005805
C        1.674338   -0.852664   -0.027185
H        4.633049    2.186737   -0.038567
H        5.822575    0.185123    0.364336
H        4.900616   -1.993746    0.449205
H        2.412760    2.538088   -0.249475
H        2.712053   -2.645555    0.167640
S        0.249348   -1.826136   -0.252673
N        0.298083    1.113061    0.031457
C        0.118321    2.558591    0.115141
H        0.398980    3.066109   -0.820920
H       -0.930123    2.777657    0.307399
H        0.710720    3.000082    0.929177
Pd      -1.387519   -0.152208   -0.170666
C       -3.712892    0.020552   -0.200601
C       -3.031705    1.253819   -0.132659
H       -4.106807   -0.269582   -1.173659
H       -2.586494   -1.207189   -0.341891
H       -2.993235    1.781923    0.818352
H       -2.933780    1.864006   -1.027165
C       -4.464120   -0.542236    0.989623
H       -3.959102   -0.296762    1.928000
H       -5.469592   -0.101538    1.014192
H       -4.573185   -1.628788    0.930922

31
Pd-F-c_089, G=-1008.848499 a.u., freq(imag)=i457.45
C       -1.904173   -0.565605   -0.278754
C       -1.641780    0.810148    0.009539
C       -2.793498    1.657316   -0.029452
C       -4.054451    1.165580   -0.338323
C       -4.270669   -0.187074   -0.631285
C       -3.173714   -1.045251   -0.603168
H       -2.681931    2.715085    0.176437
H       -4.892302    1.859609   -0.360166
H       -5.259152   -0.557119   -0.884138
H       -3.296175   -2.100708   -0.837083
N       -0.385876    1.241667    0.296285
C       -0.235322    2.647572    0.617907
H       -0.871780    2.952252    1.465970
H        0.797083    2.857542    0.900569
H       -0.488193    3.310275   -0.228859
S       -0.535160   -1.716365   -0.231740
C       -0.731525   -2.471037    1.439273
H       -1.663454   -3.041002    1.454292
H        0.116163   -3.141162    1.603071
H       -0.750890   -1.692241    2.202731
Pd       1.203265   -0.115976    0.095261
C        3.520427    0.092496    0.011583
C        2.820466    1.271281    0.331006
H        3.990831   -0.441614    0.835151
H        2.357808   -1.228852   -0.031566
H        2.681307    2.034025   -0.431782
H        2.775754    1.608384    1.363555
C        4.151106   -0.126958   -1.346420
H        3.567690    0.351468   -2.137844
H        5.155755    0.317205   -1.344376
H        4.253777   -1.188885   -1.585572

31
Pd-F-c_090, G=-1070.631873 a.u., freq(imag)=i35.97
C        1.970815   -0.812213    0.063749
C        1.751423    0.567243    0.051138
C        2.886032    1.385952    0.164777
C        4.164556    0.846694    0.282634
C        4.344097   -0.536998    0.290793
C        3.238646   -1.377155    0.180516
H        2.769808    2.464711    0.161501
H        5.018913    1.510316    0.368030
H        5.336512   -0.966286    0.381929
H        3.354371   -2.455718    0.184024
N        0.411686    1.167182   -0.069199
C        0.354484    2.032769   -1.287004
H       -0.645948    2.459370   -1.375811
H        1.078356    2.853866   -1.233614
H        0.567507    1.426600   -2.169675
C        0.117121    1.973012    1.154039
H       -0.880067    2.408501    1.066189
H        0.152176    1.323346    2.030876
H        0.838608    2.787982    1.283915
Cl       0.613403   -1.959867   -0.074699
Pd      -1.249466   -0.414617   -0.275826
C       -3.586665   -0.046853    0.056775
C       -2.914700    0.939956   -0.656330
H       -4.125000   -0.801857   -0.512478
H       -2.208729   -1.609010   -0.466688
H       -2.653257    1.871453   -0.159751
H       -2.986851    0.969547   -1.741525
C       -3.897351    0.011397    1.522304
H       -3.295834    0.756024    2.050077
H       -4.957289    0.281343    1.632919
H       -3.768257   -0.963180    2.002026

31
Pd-F-c_091, G=-710.266385 a.u., freq(imag)=i46.38
C        1.843007   -0.931274    0.016186
C        1.742102    0.455695    0.063092
C        2.940771    1.165604    0.225197
C        4.159539    0.496932    0.332393
C        4.208659   -0.898361    0.279688
C        3.032637   -1.630672    0.118497
H        2.923847    2.249936    0.267745
H        5.072998    1.069129    0.457161
H        5.156951   -1.419021    0.362752
H        3.025875   -2.714282    0.071506
N        0.441217    1.128680   -0.054135
C        0.428564    2.016962   -1.254900
H       -0.555809    2.481061   -1.345630
H        1.182299    2.809148   -1.175246
H        0.630301    1.421957   -2.147789
C        0.164273    1.924032    1.177681
H       -0.818234    2.393132    1.087953
H        0.172523    1.262401    2.046196
H        0.911189    2.713486    1.322870
F        0.684454   -1.681847   -0.146767
Pd      -1.179229   -0.475715   -0.307053
C       -3.475262   -0.248117    0.100378
C       -2.883768    0.774893   -0.647711
H       -4.014149   -1.020367   -0.444269
H       -2.080658   -1.701474   -0.559144
H       -2.655469    1.724331   -0.167768
H       -3.013987    0.798194   -1.727786
C       -3.734632   -0.192941    1.576084
H       -3.142258    0.574901    2.080250
H       -4.799259    0.040195    1.722043
H       -3.555594   -1.160514    2.053954

33
Pd-F-c_092, G=-724.339460 a.u., freq(imag)=i122.63
C       -3.910839   -1.593789   -0.047941
C       -2.639699   -1.742045    0.439627
C       -1.491969   -0.870616    0.371297
C       -4.477968   -0.502852   -0.759795
C       -1.544639    0.532890   -0.042400
C       -3.883191    0.700570   -1.040641
C       -2.589887    1.165462   -0.671275
H       -4.572039   -2.442856    0.108260
H       -2.395931   -2.687639    0.917183
H       -5.499640   -0.637779   -1.104400
H       -4.484720    1.424274   -1.584256
O       -0.385722   -1.380070    0.728449
N       -0.319904    1.269574    0.275652
C       -0.369425    1.694673    1.713844
H       -0.512169    0.822683    2.353978
H        0.576805    2.173460    1.973547
H       -1.191617    2.404675    1.872130
H       -2.419628    2.201676   -0.943391
C       -0.050799    2.449375   -0.579703
H        0.941345    2.828259   -0.330520
H       -0.067907    2.155323   -1.631231
H       -0.768901    3.262179   -0.410291
Pd       1.349781   -0.286603    0.256396
C        3.664069   -0.384270   -0.251584
C        3.076136    0.885240   -0.252333
H        4.187755   -0.692734    0.651501
H        2.297997   -1.510620    0.407496
H        2.858161    1.367509   -1.203996
H        3.227099    1.544246    0.600979
C        4.003256   -1.146971   -1.504943
H        3.366400   -0.860137   -2.345737
H        5.044152   -0.913137   -1.767223
H        3.937727   -2.228099   -1.360322

31
Pd-F-c_093, G=-685.874795 a.u., freq(imag)=i520.41
C        4.074374   -1.193969    0.114005
C        2.831816   -1.798035   -0.016671
C        1.639638   -1.029331   -0.046148
C        1.780454    0.375871    0.064565
C        3.035831    0.975455    0.195553
C        4.192509    0.198999    0.221522
H        4.968117   -1.813795    0.132743
H        2.733746   -2.876439   -0.100873
H        3.116745    2.057208    0.278351
H        5.165938    0.669198    0.323546
O        0.469760   -1.619664   -0.172334
N        0.539777    1.179347    0.034986
C        0.368543    1.937672    1.300140
H        1.186607    2.656116    1.446793
H       -0.578502    2.483812    1.273532
H        0.359695    1.236412    2.136476
C        0.536933    2.111299   -1.121176
H        1.358706    2.836833   -1.049016
H        0.652479    1.536000   -2.041469
H       -0.411517    2.654906   -1.149466
Pd      -1.095165   -0.288386   -0.187436
C       -3.400162   -0.288356   -0.266168
C       -2.804733    0.992511   -0.232686
H       -3.755281   -0.640306   -1.233480
H       -2.171765   -1.447105   -0.371316
H       -2.838897    1.563745    0.693802
H       -2.749917    1.577816   -1.148263
C       -4.125668   -0.867036    0.931123
H       -3.663418   -0.547733    1.869244
H       -5.163956   -0.509420    0.920051
H       -4.144912   -1.960108    0.910805

35
Pd-F-c_094, G=-725.531373 a.u., freq(imag)=i39.17
C       -3.068262    1.334668    0.161677
C       -1.812778    0.733957    0.053382
C       -1.683898   -0.663622    0.059410
C       -2.840645   -1.440362    0.178327
C       -4.098412   -0.850107    0.286868
C       -4.207898    0.538439    0.278031
H       -3.171720    2.412158    0.156833
H       -2.762348   -2.522769    0.186232
H       -4.982050   -1.473033    0.377227
H       -5.179742    1.014315    0.361495
C       -0.306452   -2.178745   -1.257403
H        0.690786   -2.615311   -1.340599
H       -1.038006   -2.992377   -1.191893
H       -0.515734   -1.583157   -2.148044
C       -0.745753    2.926606   -0.130658
H        0.272463    3.290073   -0.240550
H       -1.346555    3.216280   -0.996659
H       -1.185727    3.309225    0.793855
N       -0.358521   -1.298991   -0.052416
C       -0.070610   -2.092548    1.177995
H       -0.801525   -2.898253    1.314454
H        0.922753   -2.539126    1.096213
H       -0.101616   -1.434059    2.048311
O       -0.644507    1.483509   -0.063647
Pd       1.179692    0.344134   -0.256707
C        3.520995    0.136502   -0.003170
C        2.882025   -0.926828   -0.637916
H        4.003957    0.880737   -0.632274
H        2.074990    1.598253   -0.432071
H        2.698101   -1.844317   -0.083610
H        2.924922   -1.015065   -1.721498
C        3.900853    0.162224    1.448406
H        3.349458   -0.574088    2.038839
H        4.972888   -0.069789    1.521390
H        3.759603    1.153892    1.887248

39
Pd-F-c_095, G=-1031.585266 a.u., freq(imag)=i68.38
C        1.922177   -0.560083    0.003132
C        1.656514    0.816960   -0.034630
C        2.732769    1.719751   -0.089046
C        4.049145    1.271028   -0.104885
C        4.305006   -0.100700   -0.062024
C        3.250153   -1.008470   -0.007896
H        2.538493    2.788237   -0.119226
H        4.867840    1.982403   -0.148549
H        5.326507   -0.468247   -0.070544
H        3.476040   -2.068738    0.025991
N        0.824731   -1.559063    0.059864
P       -0.076416    1.411665    0.007082
C        0.923901   -2.479209   -1.122620
H        1.892696   -2.989713   -1.142159
H        0.127891   -3.220615   -1.061107
H        0.807794   -1.897639   -2.038671
C        0.934604   -2.352197    1.329222
H        0.131399   -3.088408    1.357257
H        1.900258   -2.866555    1.386578
H        0.838843   -1.678084    2.182153
C       -0.220078    2.550844   -1.439457
H       -1.210165    3.016387   -1.441644
H        0.535441    3.342140   -1.405376
H       -0.099518    1.984290   -2.367050
C       -0.124075    2.546995    1.464358
H        0.645844    3.321538    1.390266
H       -1.100918    3.035437    1.526810
H        0.036777    1.974083    2.381880
Pd      -1.224790   -0.731589    0.017810
C       -3.371916    0.104088    0.366009
C       -3.408879   -0.863144   -0.620101
H       -3.528337   -0.220405    1.395183
H       -1.700649   -2.229742    0.049785
H       -3.418011   -0.580029   -1.671092
H       -3.712888   -1.878695   -0.397501
C       -3.585465    1.569871    0.101394
H       -3.314594    1.849838   -0.920498
H       -4.656121    1.782318    0.230068
H       -3.054305    2.207374    0.812167

33
Pd-F-c_096, G=-1047.311503 a.u., freq(imag)=i501.24
C        4.204286   -1.357660    0.086484
C        2.875765   -1.701196    0.013629
C        1.666368   -0.921276   -0.015734
C        4.794479   -0.072030    0.159561
C        1.641358    0.522315    0.037297
C        4.131572    1.129908    0.175387
C        2.733862    1.363867    0.122084
H        4.898314   -2.194444    0.087901
H        2.684696   -2.770296   -0.033666
H        5.879671   -0.040505    0.209088
H        4.742520    2.026420    0.237294
N        0.317290    1.194216    0.005615
C        0.217981    2.104720   -1.176726
H        0.363565    1.525238   -2.090427
H       -0.777955    2.548520   -1.189261
H        0.955871    2.915548   -1.139538
H        2.490881    2.421785    0.155048
C        0.093697    1.953425    1.274952
H       -0.898313    2.405015    1.239614
H        0.143896    1.264345    2.120248
H        0.833320    2.751933    1.413386
S        0.247184   -1.869949   -0.119513
Pd      -1.423662   -0.226795   -0.166918
C       -3.804908   -0.140658   -0.248202
C       -3.138390    1.100916   -0.255970
H       -4.149383   -0.518030   -1.210805
H       -2.601351   -1.285212   -0.301265
H       -3.142255    1.702901    0.651449
H       -3.040968    1.641748   -1.195101
C       -4.548680   -0.659292    0.961911
H       -4.091240   -0.320680    1.895309
H       -5.574011   -0.269842    0.920445
H       -4.609131   -1.750434    0.973362

31
Pd-F-c_097, G=-1008.865570 a.u., freq(imag)=i626.59
C        1.853227   -0.936581   -0.000104
C        1.822525    0.468427    0.058050
C        3.010557    1.202948    0.165260
C        4.246334    0.564269    0.216733
C        4.291315   -0.832576    0.160110
C        3.116362   -1.565089    0.053900
H        2.976709    2.288191    0.209490
H        5.158300    1.148159    0.299678
H        5.246193   -1.350704    0.198878
H        3.151814   -2.649839    0.009685
N        0.526965    1.186142    0.007015
C        0.486428    2.085324   -1.178211
H       -0.481491    2.590039   -1.214722
H        1.279697    2.843545   -1.134584
H        0.615796    1.485592   -2.080884
C        0.330869    1.973996    1.254269
H       -0.635791    2.480684    1.212401
H        0.346314    1.293625    2.107565
H        1.120001    2.727071    1.381946
S        0.406420   -1.942498   -0.136309
Pd      -1.184172   -0.208037   -0.167678
C       -3.509930   -0.118798   -0.255711
C       -2.879102    1.148608   -0.230072
H       -3.883305   -0.455347   -1.222727
H       -2.390123   -1.260802   -0.313017
H       -2.901122    1.725983    0.692571
H       -2.803860    1.722348   -1.150988
C       -4.278816   -0.645617    0.941983
H       -3.804774   -0.343388    1.879978
H       -5.295183   -0.231517    0.920085
H       -4.357332   -1.736440    0.932415

35
Pd-F-c_098, G=-1048.531399 a.u., freq(imag)=i412.97
C        1.901267    0.675093   -0.263143
C        1.769775   -0.702708   -0.037402
C        2.931715   -1.485830    0.001400
C        4.189558   -0.914330   -0.177119
C        4.310399    0.456043   -0.413143
C        3.165592    1.245302   -0.466286
H        2.861713   -2.555315    0.170181
H        5.073035   -1.543989   -0.141220
H        5.286281    0.905463   -0.566561
H        3.246604    2.308394   -0.673093
N        0.448962   -1.341351    0.134521
C        0.385684   -2.046961    1.449976
H       -0.599650   -2.502215    1.560797
H        1.143459   -2.835521    1.522308
H        0.543767   -1.325969    2.254229
C        0.218472   -2.315679   -0.976614
H       -0.761660   -2.777590   -0.847017
H        0.247224   -1.787293   -1.931381
H        0.979790   -3.104491   -0.981083
S        0.468728    1.760355   -0.364710
C        0.638900    2.750201    1.179640
H        1.557366    3.337440    1.120469
H       -0.222061    3.421585    1.213517
H        0.650269    2.105323    2.058838
Pd      -1.229731    0.151999    0.069902
C       -3.621957    0.040014    0.187419
C       -2.919144   -1.149929    0.445892
H       -3.966481    0.607400    1.051278
H       -2.381396    1.241897    0.029235
H       -2.900435   -1.924825   -0.318381
H       -2.797917   -1.480219    1.475298
C       -4.358380    0.296448   -1.104856
H       -3.895309   -0.221201   -1.948952
H       -5.381351   -0.085012   -0.988105
H       -4.429317    1.361960   -1.336741

25
Pd-F-c_099, G=-1050.029554 a.u., freq(imag)=i348.78
C        3.977480   -1.591893    0.008629
C        4.769290   -0.419877    0.144238
C        4.331541    0.878840    0.222464
C        2.616760   -1.726920   -0.077036
C        2.996804    1.360628    0.187434
C        1.547101   -0.752579   -0.059574
C        1.815894    0.673078    0.068480
H        4.536187   -2.523697   -0.034051
H        5.843508   -0.577008    0.190630
H        5.089915    1.649916    0.324582
H        2.224641   -2.735575   -0.178390
H        2.901936    2.440443    0.267422
O        0.374484   -1.210929   -0.161325
Cl       0.366662    1.705337    0.070739
Pd      -1.438913   -0.108486   -0.189392
C       -3.820918   -0.292468   -0.210441
C       -3.264866    0.996556   -0.262841
H       -4.131376   -0.736815   -1.155723
H       -2.386466   -1.326575   -0.378012
H       -3.278027    1.617145    0.632522
H       -3.218870    1.521031   -1.215830
C       -4.431939   -0.884706    1.032646
H       -4.004203   -0.459778    1.944104
H       -5.505684   -0.653397    1.015582
H       -4.333596   -1.972569    1.063245

25
Pd-F-c_100, G=-689.667782 a.u., freq(imag)=i507.63
C        4.028250   -1.346766    0.033542
C        4.716603   -0.109527    0.163203
C        4.178537    1.153469    0.227630
C        2.683782   -1.609045   -0.059687
C        2.809161    1.520576    0.179958
C        1.550664   -0.720274   -0.055783
C        1.716407    0.714518    0.060404
H        4.669186   -2.224642    0.003204
H        5.799579   -0.178680    0.217238
H        4.873682    1.982044    0.327129
H        2.382465   -2.649107   -0.153907
H        2.584408    2.582395    0.246410
O        0.392621   -1.220862   -0.156943
F        0.513664    1.381980    0.044017
Pd      -1.381090   -0.038086   -0.178161
C       -3.762574   -0.091283   -0.222739
C       -3.123315    1.166359   -0.231530
H       -4.105766   -0.474143   -1.184455
H       -2.476434   -1.134773   -0.355389
H       -3.108521    1.760625    0.682025
H       -3.039757    1.716669   -1.167824
C       -4.444689   -0.662302    0.996269
H       -3.995982   -0.300580    1.924721
H       -5.493508   -0.338059    0.970216
H       -4.440125   -1.755079    0.997809

29
Pd-F-c_101, G=-704.929879 a.u., freq(imag)=i424.62
C        3.973327   -1.572258    0.047417
C        4.689506   -0.357501    0.169851
C        4.162795    0.911004    0.218774
C        2.619650   -1.782918   -0.048456
C        2.807643    1.322367    0.160665
C        1.508594   -0.872707   -0.056636
C        1.653452    0.581928    0.042103
H        4.582626   -2.472684    0.026125
H        5.770819   -0.441798    0.231068
H        4.873938    1.727007    0.315319
H        2.284466   -2.813022   -0.135690
H        2.680899    2.397146    0.221299
O        0.423996    1.201099    0.003157
O        0.353534   -1.388110   -0.157224
C        0.327508    2.640640    0.065275
H        0.728020    3.006696    1.014727
H        0.852816    3.092088   -0.780908
H       -0.735348    2.863813    0.001643
Pd      -1.377897   -0.195061   -0.185950
C       -3.751167   -0.254591   -0.213699
C       -3.130785    1.009509   -0.240625
H       -4.092307   -0.656630   -1.167532
H       -2.434099   -1.329497   -0.350071
H       -3.129311    1.612574    0.667186
H       -3.071915    1.551464   -1.183414
C       -4.414538   -0.823657    1.015943
H       -3.963345   -0.445889    1.936863
H       -5.468871   -0.517134    0.996744
H       -4.391278   -1.916130    1.029166

27
Pd-F-c_102, G=-932.379986 a.u., freq(imag)=i38.41
C        4.121398   -1.240823    0.245559
C        2.896178   -1.822203    0.117677
C        1.715452   -1.001733    0.007340
C        1.888408    0.480650    0.047871
C        3.214314    1.024343    0.184824
C        4.288957    0.194035    0.279779
H        5.006007   -1.866354    0.324356
H        2.760360   -2.897781    0.089378
H        3.349507    2.100518    0.212488
H        5.288935    0.602654    0.383484
O        0.583615   -1.549983   -0.118453
C        0.767479    3.152641   -0.004534
H        1.422127    3.454074   -0.830007
H       -0.176636    3.696124   -0.090139
H        1.244090    3.422598    0.944577
P        0.426238    1.346765   -0.072039
Pd      -1.243409   -0.474997   -0.291856
C       -3.559602   -0.295696    0.148462
C       -3.083775    0.653715   -0.741994
H       -4.005918   -1.197921   -0.264074
H       -1.957118   -1.837628   -0.477174
H       -2.901244    1.671471   -0.406111
H       -3.200269    0.507415   -1.813737
C       -3.771123   -0.070108    1.615617
H       -3.256943    0.823341    1.980484
H       -4.849037    0.056671    1.790538
H       -3.455646   -0.935845    2.205901

33
Pd-F-c_103, G=-1010.977186 a.u., freq(imag)=i30.78
C        4.044697   -1.659502    0.199001
C        2.705636   -1.914821    0.087823
C        1.567071   -1.020691   -0.001671
C        4.727376   -0.412092    0.261696
C        1.661075    0.434276    0.023944
C        4.176899    0.843363    0.226935
C        2.802247    1.197924    0.121723
H        4.683439   -2.538359    0.245468
H        2.399577   -2.957298    0.055398
H        5.809427   -0.470023    0.347532
H        4.865604    1.681932    0.287868
O        0.445662   -1.610135   -0.106247
C        0.204413    2.462044   -1.516872
H        0.346855    1.893156   -2.440012
H       -0.713139    3.051211   -1.616480
H        1.045142    3.150647   -1.383733
H        2.645436    2.275490    0.120068
C       -0.023208    2.410970    1.381233
H       -0.942545    3.005106    1.352405
H       -0.030408    1.810389    2.295195
H        0.830322    3.096271    1.407523
P        0.010338    1.299577   -0.094668
Pd      -1.437290   -0.681758   -0.274092
C       -3.689291   -0.498431    0.235302
C       -3.321989    0.315114   -0.825155
H       -4.111473   -1.473271    0.005680
H       -2.079635   -2.098247   -0.439029
H       -3.184526    1.382160   -0.672914
H       -3.484591   -0.011177   -1.849539
C       -3.846495   -0.037163    1.655110
H       -3.362695    0.927316    1.835007
H       -4.918798    0.071118    1.870771
H       -3.453619   -0.774089    2.362613

23
Pd-F-c_104, G=-949.328669 a.u., freq(imag)=i37.61
C        1.782993   -0.777034    0.021766
C        1.832786    0.744428    0.039029
C        3.113257    1.375955    0.166484
C        4.240829    0.616019    0.267891
C        4.196259   -0.838159    0.253568
C        3.026587   -1.514420    0.137951
H        3.159690    2.459776    0.179265
H        5.208539    1.099214    0.363434
H        5.132682   -1.381379    0.338609
H        2.967578   -2.597300    0.124118
O        0.696709   -1.376942   -0.086079
S        0.419320    1.610928   -0.081685
Pd      -1.169198   -0.357823   -0.284664
C       -3.486247   -0.144263    0.123620
C       -2.959212    0.807391   -0.739959
H       -3.960082   -1.019211   -0.316309
H       -1.927796   -1.690739   -0.458221
H       -2.750842    1.812998   -0.380688
H       -3.067601    0.688413   -1.816233
C       -3.719378    0.062757    1.589872
H       -3.173814    0.924151    1.984406
H       -4.794534    0.236919    1.740640
H       -3.460737   -0.828348    2.169767

25
Pd-F-c_105, G=-988.270274 a.u., freq(imag)=i367.33
C        3.998051   -1.473732    0.039745
C        4.722812   -0.280147    0.173178
C        4.192806    0.999953    0.234257
C        2.633622   -1.667673   -0.059688
C        2.855677    1.415741    0.181312
C        1.531760   -0.755335   -0.059827
C        1.653661    0.706885    0.054982
H        4.593380   -2.384608    0.009287
H        5.804473   -0.370074    0.233956
H        4.913161    1.809178    0.338556
H        2.295368   -2.696362   -0.157304
H        2.718155    2.492609    0.251308
O        0.378667   -1.295901   -0.170397
S        0.188435    1.643399    0.031749
Pd      -1.377228   -0.162341   -0.195037
C       -3.671000   -0.215913   -0.198104
C       -3.107488    1.074642   -0.239869
H       -4.038500   -0.626520   -1.136038
H       -2.326696   -1.434401   -0.372649
H       -3.094592    1.683578    0.661541
H       -3.066799    1.617900   -1.180561
C       -4.312577   -0.774851    1.052512
H       -3.820792   -0.400948    1.954731
H       -5.364875   -0.459761    1.080475
H       -4.288002   -1.867519    1.072594

29
Pd-F-c_106, G=-1027.917061 a.u., freq(imag)=i45.23
C        3.953284   -1.659016   -0.234633
C        4.676045   -0.601439    0.386104
C        4.185360    0.603391    0.820215
C        2.617026   -1.758634   -0.510520
C        2.849175    1.085803    0.748900
C        1.517064   -0.846802   -0.263790
C        1.700534    0.500097    0.266920
H        4.551758   -2.520042   -0.522497
H        5.740269   -0.774439    0.523298
H        4.896427    1.290234    1.271066
H        2.274364   -2.675366   -0.983563
H        2.720318    2.089141    1.149611
O        0.370068   -1.293661   -0.560077
S        0.206840    1.529948    0.365806
C        0.377865    2.538272   -1.168873
H        0.413583    1.900469   -2.053070
H       -0.502967    3.183491   -1.209299
H        1.275728    3.155057   -1.095543
Pd      -1.429884   -0.247499   -0.222797
C       -3.779894   -0.388270    0.029656
C       -3.234900    0.895409    0.105410
H       -4.201826   -0.697638   -0.924550
H       -2.283728   -1.475479   -0.660017
H       -3.116125    1.371734    1.076911
H       -3.302076    1.558796   -0.754573
C       -4.192578   -1.195740    1.230178
H       -3.658450   -0.892786    2.134497
H       -5.266264   -1.028865    1.393950
H       -4.050243   -2.267660    1.072750

23
Pd-F-c_107, G=-1011.572470 a.u., freq(imag)=i375.42
C        1.997831   -0.576408    0.041919
C        1.624287    0.787137    0.016699
C        2.717143    1.692367    0.107351
C        4.029508    1.252149    0.210792
C        4.339618   -0.114782    0.230376
C        3.302868   -1.042444    0.143988
H        2.477400    2.751587    0.091580
H        4.829413    1.985699    0.277424
H        5.367309   -0.454502    0.311297
H        3.501424   -2.109957    0.155619
O        0.395162    1.231272   -0.081606
Cl       0.666455   -1.785159   -0.070895
Pd      -1.166358   -0.130913   -0.199899
C       -3.433216    0.288793   -0.184023
C       -2.591628    1.409638   -0.333187
H       -3.910117   -0.095169   -1.083939
H       -2.371329   -1.155856   -0.317616
H       -2.392736    2.058065    0.517317
H       -2.440325    1.851593   -1.314936
C       -4.137120   -0.030986    1.114699
H       -3.556340    0.303588    1.978318
H       -5.102924    0.492253    1.125789
H       -4.336089   -1.100570    1.220894

23
Pd-F-c_108, G=-651.201067 a.u., freq(imag)=i220.92
C        1.873130   -0.682438   -0.002359
C        1.622263    0.702112    0.021320
C        2.780921    1.500882    0.178089
C        4.046019    0.928563    0.294378
C        4.227061   -0.459065    0.261338
C        3.108675   -1.285091    0.107676
H        2.645447    2.578254    0.202109
H        4.909399    1.578698    0.413199
H        5.216473   -0.895482    0.353514
H        3.187590   -2.367517    0.075023
O        0.414980    1.219202   -0.097786
F        0.739239   -1.508342   -0.158796
Pd      -1.087396   -0.202137   -0.253073
C       -3.336531    0.109018   -0.091001
C       -2.569274    1.265580   -0.342989
H       -3.871500   -0.323792   -0.933601
H       -2.184476   -1.326276   -0.421492
H       -2.332871    1.953248    0.466072
H       -2.523505    1.680707   -1.347053
C       -3.892784   -0.222923    1.272516
H       -3.268667    0.183485    2.072736
H       -4.894845    0.219933    1.358272
H       -3.992685   -1.301340    1.420208

27
Pd-F-c_109, G=-666.457007 a.u., freq(imag)=i599.25
C        2.849469   -1.697622   -0.016071
C        1.663353   -0.933644   -0.046759
C        1.823870    0.471490    0.069000
C        3.063270    1.083079    0.202962
C        4.218536    0.291229    0.228158
C        4.099277   -1.094947    0.118417
H        2.749911   -2.775603   -0.103716
H        3.148568    2.161416    0.288897
H        5.191378    0.761884    0.332620
H        4.990471   -1.717720    0.136893
O        0.479731   -1.504879   -0.178253
O        0.605811    1.183819    0.037246
C        0.647128    2.606192    0.073223
H       -0.385690    2.948046    0.008667
H        1.094120    2.954240    1.011660
H        1.221615    2.995535   -0.775271
Pd      -1.093069   -0.176319   -0.183253
C       -3.404712   -0.217190   -0.241875
C       -2.814592    1.071371   -0.210806
H       -3.783058   -0.555595   -1.206380
H       -2.224434   -1.277274   -0.361479
H       -2.840902    1.637580    0.719393
H       -2.774669    1.659310   -1.125837
C       -4.119800   -0.797250    0.962927
H       -3.649238   -0.476813    1.896266
H       -5.158344   -0.441683    0.958696
H       -4.137660   -1.890429    0.942235

31
Pd-F-c_110, G=-972.518350 a.u., freq(imag)=i321.65
C        4.058350   -1.534188    0.111314
C        2.771157   -2.028484   -0.016119
C        1.648569   -1.153818   -0.043898
C        1.915023    0.242684    0.065916
C        3.230876    0.721793    0.194133
C        4.308118   -0.153477    0.218176
H        4.893562   -2.231311    0.128767
H        2.581214   -3.094512   -0.098850
H        3.408683    1.793402    0.275907
H        5.323038    0.219697    0.317620
O        0.443848   -1.662003   -0.167884
C        0.471164    2.343520    1.539441
H        1.401404    2.918528    1.605270
H       -0.375045    3.038845    1.529865
H        0.389136    1.703351    2.422180
C        0.679845    2.520819   -1.333376
H        1.604702    3.091234   -1.193513
H        0.731581    1.993918   -2.290177
H       -0.165387    3.216802   -1.361129
P        0.443903    1.285206    0.022558
Pd      -1.210154   -0.403041   -0.202202
C       -3.511352   -0.405041   -0.247824
C       -2.939720    0.880444   -0.266373
H       -3.851931   -0.810586   -1.197441
H       -2.167220   -1.687976   -0.370974
H       -2.955756    1.483006    0.639451
H       -2.885628    1.432308   -1.201505
C       -4.189440   -0.967613    0.981829
H       -3.711994   -0.612853    1.899624
H       -5.236942   -0.635471    0.991683
H       -4.181208   -2.060410    0.989916

25
Pd-F-c_111, G=-988.273504 a.u., freq(imag)=i642.25
C        4.243116   -0.896772    0.141709
C        4.700201    0.412328    0.188664
C        3.908829    1.569592    0.161161
C        2.931521   -1.381421    0.058111
C        2.534298    1.693688    0.084121
C        1.690148   -0.733598   -0.003361
C        1.485298    0.724721    0.008873
H        5.008757   -1.669716    0.173720
H        5.775647    0.557575    0.252908
H        4.451849    2.512025    0.206972
H        2.855337   -2.466488    0.036231
H        2.138499    2.706460    0.077043
O        0.301226    1.202308   -0.050808
S        0.281774   -1.749580   -0.102218
Pd      -1.375740   -0.051650   -0.169127
C       -3.678363    0.224322   -0.221688
C       -2.919127    1.421469   -0.243877
H       -4.109440   -0.093716   -1.171088
H       -2.673980   -0.994959   -0.275407
H       -2.837118    2.018345    0.662373
H       -2.780161    1.955180   -1.180911
C       -4.467324   -0.188436    1.007577
H       -3.943275    0.093220    1.925034
H       -5.438105    0.323351    0.993780
H       -4.653738   -1.265916    1.033389

27
Pd-F-c_112, G=-989.458029 a.u., freq(imag)=i515.10
C        1.902314    0.359065    0.310133
C        1.659978   -0.936910   -0.224077
C        2.800774   -1.774252   -0.370086
C        4.064375   -1.345150    0.004197
C        4.272849   -0.065558    0.546252
C        3.180713    0.779843    0.701443
H        2.640932   -2.766509   -0.781635
H        4.909495   -2.018932   -0.119176
H        5.265173    0.255709    0.847572
H        3.308305    1.771766    1.129371
O        0.477730   -1.380201   -0.576616
S        0.501911    1.460351    0.492035
C        0.650799    2.522718   -1.007001
H       -0.216627    3.187987   -1.030610
H        1.565117    3.115329   -0.927306
H        0.677672    1.906094   -1.906611
Pd      -1.167385   -0.185469   -0.183010
C       -3.475759   -0.305317   -0.137806
C       -2.937164    0.958012    0.187244
H       -3.883292   -0.423865   -1.140255
H       -2.178003   -1.321522   -0.663694
H       -2.911362    1.274159    1.228177
H       -2.963906    1.756596   -0.551070
C       -4.064927   -1.222990    0.912121
H       -3.544841   -1.120947    1.868442
H       -5.118735   -0.952813    1.063459
H       -4.026332   -2.272246    0.607669

27
Pd-F-c_113, G=-1051.219055 a.u., freq(imag)=i139.81
C        4.116600    0.796772    0.699076
C        2.895576    1.404141    0.397234
C        1.802478    0.624224    0.013514
C        1.967108   -0.764535   -0.051992
C        3.176526   -1.378318    0.249149
C        4.262414   -0.586986    0.626741
H        4.954178    1.419270    0.996627
H        2.803665    2.481007    0.469321
H        3.265677   -2.457643    0.186412
H        5.211015   -1.056660    0.863785
O        0.561219    1.162256   -0.300586
C        0.495197    2.582092   -0.566985
H       -0.492249    2.762657   -0.987882
H        0.618229    3.149862    0.359425
H        1.263075    2.857670   -1.293945
Cl       0.611862   -1.805644   -0.553448
Pd      -1.256570   -0.200470   -0.268899
C       -3.603273    0.044812    0.225312
C       -2.863655    1.201778   -0.054515
H       -4.184525   -0.382812   -0.591190
H       -2.382706   -1.255669   -0.319853
H       -2.561107    1.849722    0.767476
H       -2.947193    1.662140   -1.037789
C       -3.973027   -0.404107    1.610429
H       -3.297074   -0.005759    2.370992
H       -4.985647   -0.030320    1.817582
H       -4.010164   -1.493173    1.693932

27
Pd-F-c_114, G=-690.850438 a.u., freq(imag)=i88.41
C        4.168816    0.451126    0.547477
C        2.986120    1.184300    0.401167
C        1.805873    0.524282    0.058932
C        1.857585   -0.857616   -0.123545
C        3.010287   -1.602102    0.016001
C        4.187695   -0.929867    0.358213
H        5.080611    0.975327    0.814197
H        2.996683    2.256393    0.556309
H        2.980123   -2.674758   -0.142709
H        5.109618   -1.489153    0.474780
O        0.573232    1.142476   -0.115401
F        0.680311   -1.513497   -0.467302
C        0.553834    2.585650   -0.172042
H       -0.462036    2.863161   -0.448184
H        0.804570    3.005634    0.805951
H        1.254137    2.936854   -0.934347
Pd      -1.199617   -0.268388   -0.337947
C       -3.517373   -0.167923    0.163111
C       -2.886155    1.022568   -0.227647
H       -4.091518   -0.698402   -0.595591
H       -2.207851   -1.387299   -0.626770
H       -2.622118    1.755968    0.533803
H       -3.028853    1.398767   -1.239290
C       -3.782213   -0.564356    1.584942
H       -3.139779   -0.037120    2.294439
H       -4.828576   -0.311624    1.809222
H       -3.678106   -1.642602    1.733047

35
Pd-F-c_115, G=-1012.185127 a.u., freq(imag)=i390.91
C        2.894491   -1.819152   -0.147306
C        1.779822   -0.983105   -0.054016
C        1.930774    0.416666   -0.044827
C        3.225545    0.949902   -0.130663
C        4.344284    0.125247   -0.223725
C        4.170270   -1.257587   -0.231616
H        2.793314   -2.896604   -0.156495
H        3.360811    2.028132   -0.124699
H        5.337667    0.556653   -0.289416
H        5.030187   -1.916359   -0.304042
C        0.555055    2.645866   -1.356608
H       -0.275601    3.356685   -1.304090
H        1.497336    3.203085   -1.358005
H        0.472517    2.081417   -2.289373
C        0.325848   -2.933967    0.046025
H       -0.742332   -3.117822    0.131876
H        0.703764   -3.363049   -0.886099
H        0.847405   -3.361993    0.906515
C        0.739818    2.569877    1.545731
H        1.677833    3.127290    1.457036
H       -0.087482    3.280847    1.635808
H        0.772632    1.957201    2.450748
O        0.482876   -1.498407    0.033157
P        0.456076    1.493182    0.077548
Pd      -1.277127   -0.108786    0.151541
C       -3.650285   -0.129335    0.241526
C       -2.998900   -1.399142    0.242020
H       -4.033669    0.202051    1.208953
H       -2.603374    0.842729    0.251029
H       -3.013591   -1.995797   -0.669292
H       -2.908814   -1.947017    1.178462
C       -4.447981    0.346288   -0.962608
H       -3.982865    0.033300   -1.901330
H       -5.448022   -0.099418   -0.908208
H       -4.566489    1.433004   -0.972325

29
Pd-F-c_116, G=-1027.902575 a.u., freq(imag)=i540.47
C        4.220343   -1.265841    0.106036
C        4.800527    0.002566    0.304870
C        4.131280    1.205308    0.361339
C        2.891253   -1.605582   -0.046659
C        2.750337    1.462083    0.221202
C        1.688659   -0.835523   -0.066614
C        1.675333    0.612150    0.014339
H        4.912794   -2.103517    0.079405
H        5.879958    0.031761    0.424022
H        4.738201    2.091283    0.527436
H        2.706407   -2.669592   -0.169375
H        2.509055    2.514934    0.295989
O        0.420101    1.163101   -0.121924
C        0.256545    2.600753   -0.208001
H        0.504372    3.070280    0.747769
H        0.873190    3.001815   -1.016358
H       -0.794879    2.756888   -0.434663
S        0.256973   -1.770451   -0.210256
Pd      -1.453760   -0.127956   -0.174137
C       -3.832311   -0.061417   -0.121087
C       -3.161969    1.185401   -0.151746
H       -4.249734   -0.407886   -1.067747
H       -2.703139   -1.111318   -0.242494
H       -3.105446    1.774220    0.763047
H       -3.115436    1.736023   -1.090008
C       -4.521252   -0.579316    1.124623
H       -4.007590   -0.258142    2.034457
H       -5.540052   -0.172411    1.140303
H       -4.599576   -1.669428    1.128211

27
Pd-F-c_117, G=-989.450057 a.u., freq(imag)=i588.57
C        4.262768    0.676679    0.222671
C        3.023900    1.320326    0.162707
C        1.856353    0.565439    0.052768
C        1.881082   -0.842044   -0.000391
C        3.144461   -1.456393    0.062494
C        4.318887   -0.715216    0.172005
H        5.169214    1.268623    0.308376
H        2.988492    2.402591    0.203334
H        3.186196   -2.541052    0.022725
H        5.276013   -1.227655    0.217624
O        0.590946    1.173634   -0.010467
C        0.527961    2.601415    0.012725
H       -0.526434    2.860853   -0.059924
H        0.941922    2.989027    0.950067
H        1.073909    3.023171   -0.838216
S        0.429982   -1.849876   -0.140981
Pd      -1.181661   -0.115647   -0.166225
C       -3.508194   -0.045310   -0.233438
C       -2.869055    1.226044   -0.211165
H       -3.909856   -0.360447   -1.197640
H       -2.451484   -1.098717   -0.297191
H       -2.879940    1.800038    0.714226
H       -2.802488    1.801360   -1.132284
C       -4.280648   -0.556882    0.971641
H       -3.794718   -0.261058    1.905393
H       -5.289484   -0.126031    0.953576
H       -4.377298   -1.646334    0.963614

31
Pd-F-c_118, G=-1029.116518 a.u., freq(imag)=i532.23
C       -4.073183    1.089116   -0.619649
C       -2.864201    1.612321   -0.152153
C       -1.769517    0.766303    0.026596
C       -1.889122   -0.605147   -0.261978
C       -3.101591   -1.109117   -0.742689
C       -4.198939   -0.266201   -0.916569
H       -4.916000    1.759090   -0.758230
H       -2.791827    2.672298    0.057084
H       -3.176889   -2.165192   -0.984140
H       -5.136408   -0.665092   -1.289283
O       -0.537291    1.225166    0.483237
C       -0.449243    2.588380    0.950247
H        0.547136    2.694733    1.374704
H       -0.580071    3.286481    0.118477
H       -1.201501    2.765658    1.723297
S       -0.509815   -1.741142   -0.062775
C       -0.762058   -2.347080    1.659936
H        0.064541   -3.027349    1.878228
H       -0.767411   -1.518677    2.369286
H       -1.706919   -2.892887    1.698664
Pd       1.251120   -0.089804    0.114138
C        3.612765    0.087319   -0.180253
C        2.916918    1.255909    0.204093
H        4.141222   -0.446219    0.610697
H        2.480299   -1.057966   -0.136084
H        2.728271    2.027849   -0.541027
H        2.962111    1.581516    1.242081
C        4.139631   -0.125184   -1.581366
H        3.514095    0.366318   -2.330866
H        5.144867    0.312726   -1.630101
H        4.229593   -1.185087   -1.831925

31
Pd-F-c_119, G=-1357.273287 a.u., freq(imag)=i67.35
C        4.425329    0.311886   -0.164477
C        3.229177    1.024982   -0.122816
C        1.986708    0.369426   -0.042646
C        2.017680   -1.027549   -0.006018
C        3.194097   -1.768473   -0.045626
C        4.407272   -1.083454   -0.126091
H        5.368962    0.844335   -0.226737
H        3.260323    2.110501   -0.153062
H        3.166852   -2.852329   -0.014406
H        5.334681   -1.646543   -0.158129
P        0.410698    1.317542    0.014861
C        0.475478    2.422928   -1.460954
H       -0.404597    3.074398   -1.462889
H        1.372366    3.050241   -1.458330
H        0.463825    1.820337   -2.373449
C        0.607047    2.463422    1.447011
H       -0.269018    3.117004    1.509606
H        0.674998    1.885956    2.373202
H        1.501678    3.085935    1.347052
Cl       0.502889   -1.989736    0.101648
Pd      -1.366186   -0.385805    0.121413
C       -3.566191    0.179151   -0.568195
C       -3.035011    1.017124    0.407014
H       -3.354807    0.424129   -1.609563
H       -2.339290   -1.605952    0.239543
H       -3.361290    0.921697    1.441085
H       -2.607576    1.973100    0.122709
C       -4.688233   -0.796386   -0.348438
H       -4.790899   -1.086022    0.700152
H       -5.615629   -0.293807   -0.659642
H       -4.585714   -1.691906   -0.965643

33
Pd-F-c_120, G=-1333.958519 a.u., freq(imag)=i266.00
C        4.226944   -1.595511    0.092875
C        2.884999   -1.877791    0.005638
C        1.726114   -1.023777   -0.022498
C        4.883018   -0.340702    0.183486
C        1.782761    0.418020    0.043101
C        4.295280    0.899993    0.204094
C        2.910804    1.211252    0.140313
H        4.881644   -2.463586    0.092040
H        2.642507   -2.935978   -0.053668
H        5.967947   -0.373068    0.242565
H        4.959460    1.757131    0.277952
C        0.325592    2.506374   -1.410796
H        0.426436    1.954323   -2.349486
H       -0.582296    3.115454   -1.467814
H        1.184750    3.173555   -1.288553
H        2.723332    2.282579    0.175969
C        0.164802    2.385312    1.495363
H       -0.745479    2.993448    1.501399
H        0.162491    1.757000    2.390489
H        1.030021    3.055209    1.525087
S        0.253877   -1.906314   -0.143871
P        0.139510    1.318352   -0.010657
Pd      -1.519256   -0.348548   -0.179931
C       -3.906787   -0.292771   -0.211247
C       -3.280348    0.958720   -0.264328
H       -4.231507   -0.727364   -1.154386
H       -2.536638   -1.584327   -0.314219
H       -3.265782    1.582543    0.627066
H       -3.194570    1.474442   -1.217720
C       -4.576789   -0.824433    1.031307
H       -4.108371   -0.443030    1.942696
H       -5.623312   -0.491188    1.020660
H       -4.577873   -1.916305    1.064676

31
Pd-F-c_121, G=-1295.514111 a.u., freq(imag)=i554.76
C        4.403108    0.252148    0.224151
C        3.221657    0.984563    0.177085
C        1.977743    0.341830    0.065263
C        1.901923   -1.067669   -0.002599
C        3.111367   -1.794150    0.046795
C        4.335233   -1.145854    0.157900
H        5.360845    0.756947    0.310876
H        3.266456    2.070964    0.227845
H        3.072608   -2.878481   -0.003958
H        5.248887   -1.734362    0.193432
P        0.410603    1.267985   -0.000616
C        0.605589    2.472325   -1.390303
H       -0.272626    3.124368   -1.439222
H        1.501769    3.089841   -1.266514
H        0.682102    1.920076   -2.331083
C        0.419113    2.361510    1.490872
H       -0.460998    3.012666    1.475474
H        0.376171    1.738859    2.388860
H        1.320599    2.982347    1.531637
S        0.385131   -1.979902   -0.147004
Pd      -1.306155   -0.312052   -0.178578
C       -3.636234   -0.239880   -0.238336
C       -3.024884    1.031055   -0.239871
H       -3.996334   -0.612967   -1.194962
H       -2.413051   -1.498377   -0.319736
H       -3.029796    1.621765    0.673741
H       -2.951855    1.589647   -1.169409
C       -4.360031   -0.773843    0.980624
H       -3.867602   -0.458256    1.904813
H       -5.384962   -0.378733    0.986700
H       -4.417721   -1.865473    0.977935

35
Pd-F-c_122, G=-1335.168777 a.u., freq(imag)=i62.81
C        4.137978    1.254588   -0.100834
C        2.816080    1.681569    0.011002
C        1.751097    0.766292   -0.032018
C        2.055963   -0.595091   -0.190931
C        3.380362   -1.028024   -0.327362
C        4.420828   -0.102242   -0.271483
H        4.944637    1.980198   -0.064837
H        2.614824    2.742315    0.131877
H        3.597903   -2.080296   -0.485749
H        5.447492   -0.439883   -0.373548
P        0.002363    1.334084    0.099174
C       -0.143667    2.634558   -1.204071
H       -1.130635    3.102370   -1.142874
H        0.618062    3.411599   -1.086381
H       -0.035594    2.176566   -2.191272
C       -0.022647    2.290377    1.680796
H       -0.995248    2.773651    1.809817
H        0.142244    1.612795    2.523242
H        0.751922    3.063591    1.690571
S        0.769964   -1.866531   -0.304787
C        0.973462   -2.745701    1.300954
H        0.814669   -2.069042    2.141014
H        0.230977   -3.546148    1.312140
H        1.977684   -3.172775    1.334728
Pd      -1.314909   -0.735589   -0.128383
C       -3.453840    0.182380    0.337596
C       -3.532210   -0.638183   -0.765809
H       -3.623835   -0.268825    1.315702
H       -1.864715   -2.204107   -0.253382
H       -3.513478   -0.219946   -1.770629
H       -3.869640   -1.664233   -0.680344
C       -3.565292    1.680883    0.275698
H       -3.285067    2.076636   -0.704609
H       -4.616349    1.948930    0.452492
H       -2.983561    2.178486    1.055420

25
Pd-F-c_123, G=-1373.001793 a.u., freq(imag)=i547.24
C        4.250713   -1.300692    0.074242
C        4.911633   -0.052042    0.162466
C        4.326335    1.192068    0.191019
C        2.905703   -1.583174   -0.003721
C        2.948018    1.507336    0.139644
C        1.734446   -0.747699   -0.023052
C        1.843500    0.685432    0.048741
H        4.900619   -2.172065    0.066135
H        5.996627   -0.086718    0.212797
H        4.988757    2.050140    0.261719
H        2.665037   -2.641292   -0.063572
H        2.729733    2.571097    0.178165
S        0.268288   -1.625336   -0.136171
Cl       0.330254    1.631191    0.020147
Pd      -1.517487   -0.045563   -0.162767
C       -3.914859   -0.081815   -0.223236
C       -3.294154    1.185259   -0.231443
H       -4.253448   -0.464281   -1.186796
H       -2.674873   -1.121534   -0.296322
H       -3.290581    1.780439    0.680574
H       -3.201814    1.729548   -1.169360
C       -4.624827   -0.634622    0.992115
H       -4.174379   -0.279957    1.922700
H       -5.665463   -0.287388    0.958415
H       -4.641797   -1.727254    0.998434

29
Pd-F-c_124, G=-1350.892465 a.u., freq(imag)=i472.14
C       -4.211627   -1.415077    0.039630
C       -4.825439   -0.252856   -0.493407
C       -4.211944    0.934408   -0.810720
C       -2.887279   -1.660302    0.314934
C       -2.840901    1.271650   -0.672335
C       -1.705590   -0.851475    0.163130
C       -1.754974    0.536558   -0.232050
H       -4.885203   -2.242365    0.249172
H       -5.897986   -0.313029   -0.659028
H       -4.842381    1.725144   -1.208175
H       -2.676787   -2.652479    0.706129
H       -2.608611    2.290160   -0.975752
S       -0.255040   -1.695711    0.507675
S       -0.209598    1.506250   -0.232153
C       -0.381294    2.389165    1.377499
H       -0.445110    1.679062    2.202891
H        0.514466    3.005332    1.483206
H       -1.262753    3.032579    1.343331
Pd       1.509313   -0.157299    0.139143
C        3.893697   -0.181431   -0.032483
C        3.276505    1.077050   -0.151755
H        4.325215   -0.428594    0.936712
H        2.616416   -1.276745    0.384782
H        3.177943    1.530335   -1.136319
H        3.289404    1.758412    0.696350
C        4.455334   -0.931797   -1.216684
H        3.902010   -0.716287   -2.134472
H        5.494623   -0.607549   -1.358639
H        4.465643   -2.012204   -1.053686

23
Pd-F-c_125, G=-1334.559803 a.u., freq(imag)=i131.32
C        3.290463   -1.271702    0.107741
C        2.051190   -0.641610    0.026058
C        1.866102    0.746519    0.052085
C        3.055570    1.504096    0.171693
C        4.306326    0.905376    0.255785
C        4.435214   -0.487660    0.224537
H        3.353444   -2.354927    0.080495
H        2.966973    2.586051    0.196490
H        5.190418    1.530626    0.346712
H        5.410441   -0.960017    0.290110
S        0.324819    1.601749   -0.053395
Cl       0.626409   -1.724939   -0.124150
Pd      -1.276372   -0.195049   -0.214326
C       -3.557991    0.090396   -0.129051
C       -2.830138    1.273388   -0.331857
H       -4.015016   -0.369507   -1.001909
H       -2.315213   -1.398589   -0.360190
H       -2.665969    1.956437    0.497837
H       -2.743755    1.698111   -1.328222
C       -4.166456   -0.275477    1.203318
H       -3.589747    0.136803    2.035673
H       -5.182539    0.140956    1.250622
H       -4.243662   -1.357653    1.334371

27
Pd-F-c_126, G=-1312.450394 a.u., freq(imag)=i522.76
C       -2.000799    0.492063   -0.198187
C       -1.870565   -0.868755    0.145260
C       -3.069551   -1.592452    0.332392
C       -4.313353   -0.993522    0.174424
C       -4.418343    0.355776   -0.185464
C       -3.254150    1.092698   -0.378179
H       -3.001616   -2.642861    0.600004
H       -5.212407   -1.586304    0.323466
H       -5.389952    0.820543   -0.323486
H       -3.309348    2.137491   -0.674096
S       -0.542614    1.520797   -0.444113
S       -0.330410   -1.713098    0.343318
C       -0.492167    2.425705    1.158394
H       -0.425514    1.718733    1.986431
H        0.389895    3.070081    1.140395
H       -1.394969    3.034552    1.246749
Pd       1.261901   -0.024352   -0.244180
C        3.576613   -0.213604   -0.366771
C        2.889634   -1.418642   -0.112541
H        3.907561   -0.040443   -1.388860
H        2.387640    1.072931   -0.636384
H        2.878889   -1.828712    0.894630
H        2.715215   -2.125084   -0.919253
C        4.381595    0.487655    0.706746
H        3.919455    0.369913    1.690910
H        5.383570    0.039257    0.745291
H        4.499047    1.555367    0.502780

27
Pd-F-c_127, G=-1374.211156 a.u., freq(imag)=i40.18
C        3.293097   -1.335256    0.176164
C        2.050344   -0.712385    0.176742
C        1.892368    0.640651   -0.145955
C        3.037860    1.371187   -0.492748
C        4.294408    0.765446   -0.495307
C        4.420919   -0.582513   -0.160262
H        3.380192   -2.387026    0.426804
H        2.933583    2.416413   -0.767133
H        5.169562    1.346116   -0.768101
H        5.394757   -1.061632   -0.167559
S        0.309102    1.494394   -0.163007
C        0.202014    2.097570    1.575240
H        1.034565    2.778905    1.761058
H       -0.740385    2.644215    1.659957
H        0.219461    1.266295    2.281550
Cl       0.649669   -1.733165    0.613542
Pd      -1.295165   -0.452593   -0.237655
C       -3.639669   -0.121933   -0.398272
C       -2.874083    0.656249   -1.260441
H       -4.064211   -1.042271   -0.793761
H       -2.145012   -1.747121   -0.286855
H       -2.691041    1.703783   -1.031838
H       -2.748669    0.358722   -2.299376
C       -4.189695    0.341806    0.917115
H       -3.693808    1.244317    1.284369
H       -5.256559    0.567702    0.777811
H       -4.130256   -0.440559    1.679436

29
Pd-F-c_128, G=-643.144927 a.u., freq(imag)=i68.72
C        3.402734    0.342947    0.105869
C        1.476615    1.941571    0.045229
C        3.444547   -1.008466    0.095888
C        1.242514   -0.450985    0.003511
H        4.284672   -1.684993    0.126373
N        2.123240   -1.466614    0.035015
N        2.047337    0.672633    0.049637
C        1.764047   -2.888271   -0.000123
H        2.669127   -3.482562    0.129599
H        1.073212   -3.115665    0.813778
H        1.308790   -3.136846   -0.961267
H        2.163713    2.786513    0.082659
H        4.188980    1.080796    0.148453
N        0.206386    2.054300   -0.001140
C       -0.410186    3.381040   -0.009579
H       -1.008447    3.483883   -0.918352
H       -1.079949    3.462134    0.850172
H        0.341325    4.177575    0.030712
Pd      -0.835806    0.205259   -0.083728
C       -2.636383   -1.260719    0.481281
C       -1.782410   -1.770336   -0.477777
H       -2.383455   -1.435715    1.527538
H       -2.192237    0.975978   -0.166808
H       -2.074057   -1.769313   -1.526497
H       -0.993796   -2.456612   -0.195198
C       -4.042671   -0.794211    0.224430
H       -4.205673   -0.526775   -0.822484
H       -4.715135   -1.627091    0.475523
H       -4.321573    0.049121    0.860332

25
Pd-F-c_129, G=-623.730731 a.u., freq(imag)=i42.97
C        3.318216   -0.265796    0.315149
C        1.556264   -2.043269    0.276170
C        3.234731    1.071243    0.165162
C        1.097832    0.302873   -0.038660
H        4.001320    1.831127    0.187638
N        1.881221    1.388199   -0.045491
N        2.003293   -0.735834    0.189764
C        1.427347    2.764875   -0.258628
H        1.804961    3.400863    0.545504
H        1.794577    3.132083   -1.220598
H        0.340145    2.779711   -0.251160
O        0.372199   -2.326205    0.147180
H        2.320035   -2.804943    0.466540
H        4.161212   -0.915356    0.495980
Pd      -0.917387   -0.575773   -0.251549
C       -2.897491    0.594189    0.114295
C       -2.135049    1.091591   -0.937354
H       -3.710892   -0.085616   -0.125774
H       -2.159506   -1.496593   -0.416805
H       -1.550038    1.995450   -0.801505
H       -2.381158    0.827001   -1.963322
C       -2.901615    1.147602    1.508068
H       -2.034642    1.782841    1.709734
H       -3.811254    1.751825    1.635972
H       -2.945560    0.350388    2.256506

25
Pd-F-c_130, G=-946.699988 a.u., freq(imag)=i69.92
C       -3.456960   -0.049985    0.090793
C       -1.812712   -1.899362    0.047250
C       -3.307758    1.288369    0.087897
C       -1.190476    0.442530    0.007361
H       -4.043272    2.077768    0.116071
N       -1.928746    1.559407    0.039555
N       -2.154656   -0.574521    0.043010
C       -1.391759    2.925809    0.019154
H       -2.211280    3.625973    0.183495
H       -0.659892    3.045080    0.819345
H       -0.932750    3.133193   -0.949812
H       -2.648488   -2.595860    0.081045
H       -4.337314   -0.673075    0.124248
S       -0.261185   -2.447573    0.008332
Pd       0.848369   -0.338689   -0.086015
C        2.804467    1.029476    0.472408
C        1.987667    1.570217   -0.497342
H        2.560149    1.239781    1.514457
H        2.161445   -1.179046   -0.173582
H        2.271381    1.516682   -1.546959
H        1.247978    2.314010   -0.230059
C        4.161002    0.431276    0.231815
H        4.306893    0.137955   -0.810719
H        4.906395    1.200197    0.481110
H        4.355722   -0.425981    0.880763

28
Pd-F-c_131, G=-625.943151 a.u., freq(imag)=i310.74
C        2.048624    0.558825    0.103895
C        3.437544    0.492624    0.194129
C        4.062291   -0.754933    0.119141
C        3.274272   -1.890043   -0.043503
C        1.885569   -1.747453   -0.126276
N        1.283550   -0.553808   -0.054468
H        5.142656   -0.833283    0.186556
H        4.015970    1.402292    0.320267
H        3.714424   -2.879258   -0.107323
H        1.239145   -2.607575   -0.253377
C        1.326454    1.834145    0.172871
H        1.908319    2.750993    0.299255
N        0.048107    1.860115    0.085431
C       -0.660130    3.133119    0.153790
H       -1.242082    3.265769   -0.763475
H       -1.358522    3.106572    0.996004
H        0.024646    3.979881    0.275999
Pd      -0.809660   -0.117721   -0.164557
C       -3.011625   -1.008399   -0.306615
C       -2.882982    0.390625   -0.303203
H       -3.129183   -1.493696   -1.274095
H       -1.318223   -1.600808   -0.359244
H       -3.134975    0.941843    0.601399
H       -2.970490    0.935936   -1.240893
C       -3.489434   -1.794518    0.888527
H       -3.233089   -1.303457    1.830828
H       -4.583672   -1.864456    0.825727
H       -3.095668   -2.813696    0.898720

26
Pd-F-c_132, G=-587.435221 a.u., freq(imag)=i554.58
C       -2.229689    0.198657    0.122521
C       -3.494147   -0.413493    0.227743
C       -3.266005   -1.792404    0.164580
C       -1.873765   -1.963719    0.023447
N       -1.250157   -0.772257   -0.001825
H       -4.445938    0.092070    0.335425
H       -4.004875   -2.582084    0.213023
H       -1.317015   -2.889381   -0.059119
C       -1.798579    1.545890    0.118519
H       -2.528593    2.355444    0.212305
N       -0.528814    1.828563    0.002490
C       -0.081014    3.208311   -0.003753
H       -0.923038    3.907903    0.097005
H        0.619223    3.383160    0.821938
H        0.448136    3.430524   -0.938177
Pd       0.663726    0.074063   -0.162300
C        2.824083   -0.712430   -0.308491
C        1.812311   -1.700877   -0.336680
H        3.278375   -0.449244   -1.262339
H        2.090829    0.808827   -0.294597
H        1.631889   -2.301317    0.552737
H        1.533935   -2.157607   -1.283266
C        3.718694   -0.524636    0.900501
H        3.172630   -0.707116    1.830161
H        4.546203   -1.244162    0.842444
H        4.148313    0.480168    0.943296

24
Pd-F-c_133, G=-606.516818 a.u., freq(imag)=i35.92
C       -2.000423    0.618043    0.165629
C       -3.368127    0.395838    0.309741
C       -3.848830   -0.914438    0.212234
C       -2.938520   -1.937864   -0.024956
C       -1.575798   -1.627779   -0.155996
N       -1.108590   -0.382907   -0.062976
H       -4.908351   -1.123823    0.318172
H       -4.039485    1.229484    0.492185
H       -3.261591   -2.969911   -0.111298
H       -0.848555   -2.410759   -0.343084
C       -1.431408    1.972038    0.248380
H       -2.109160    2.815448    0.438566
O       -0.226333    2.193181    0.111588
Pd       0.990298    0.447683   -0.251901
C        3.027522   -0.721960   -0.028872
C        2.054225   -1.364606   -0.785200
H        3.789945   -0.158465   -0.562137
H        2.260685    1.292840   -0.421782
H        1.479635   -2.174478   -0.339658
H        2.101632   -1.341255   -1.871841
C        3.304863   -0.989206    1.420788
H        2.484550   -1.517533    1.914046
H        4.207045   -1.614123    1.484593
H        3.519730   -0.066316    1.967304

26
Pd-F-c_134, G=-607.667841 a.u., freq(imag)=i49.98
C        1.501685    1.684223    0.248880
H        2.060679    2.604721    0.435095
N        0.222552    1.697102    0.083519
C       -0.483411    2.973570    0.143603
H       -1.011725    3.140794   -0.800473
H       -1.224748    2.941781    0.949010
H        0.198811    3.812054    0.323735
C        2.261111    0.468658    0.194246
C        3.584762    0.146063    0.325000
O        1.540422   -0.691773   -0.056055
C        3.691938   -1.267788    0.149435
H        4.391384    0.838568    0.523531
C        2.435064   -1.734906   -0.079351
H        4.594472   -1.860866    0.187930
H        2.013964   -2.709971   -0.267707
Pd      -0.653301   -0.297647   -0.295125
C       -2.913137   -0.896648   -0.052877
C       -2.668525    0.333388   -0.668380
H       -3.128437   -1.746276   -0.696879
H       -1.061033   -1.759565   -0.613050
H       -2.790877    1.251421   -0.098331
H       -2.739410    0.421274   -1.750661
C       -3.249719   -1.073019    1.398132
H       -2.964927   -0.208278    2.003060
H       -4.338054   -1.207891    1.477586
H       -2.788086   -1.972782    1.814558

28
Pd-F-c_135, G=-912.535086 a.u., freq(imag)=i32.65
C        2.081288    0.556832    0.133108
C        3.474032    0.491593    0.271657
C        4.125579   -0.738566    0.214939
C        3.365779   -1.887491    0.019434
C        1.982538   -1.764288   -0.112324
N        1.344316   -0.581568   -0.059139
H        5.204403   -0.794098    0.321312
H        4.033202    1.408806    0.422662
H        3.820476   -2.870468   -0.033744
H        1.363497   -2.637665   -0.266063
C        1.395911    1.841078    0.190438
H        2.015119    2.722396    0.339015
C       -0.845179    3.656637    0.134442
H       -1.368570    3.927436   -0.788375
H       -1.546019    3.764246    0.968732
H       -0.000107    4.334185    0.282866
P       -0.269572    1.909791    0.028249
Pd      -0.795473   -0.459376   -0.278324
C       -2.978681   -1.362574   -0.008424
C       -2.956385   -0.197007   -0.752245
H       -2.963382   -2.307275   -0.546971
H       -0.831284   -2.002206   -0.500565
H       -3.255014    0.743463   -0.297291
H       -2.959492   -0.236340   -1.839158
C       -3.314763   -1.440650    1.452008
H       -3.253465   -0.467099    1.946067
H       -4.344734   -1.812001    1.548794
H       -2.670240   -2.151370    1.977664

24
Pd-F-c_136, G=-929.495484 a.u., freq(imag)=i401.08
C       -2.103457    0.499560    0.099800
C       -3.468599    0.204247    0.198064
C       -3.885335   -1.128792    0.177504
C       -2.920468   -2.121713    0.058969
C       -1.569973   -1.752375   -0.034318
N       -1.161762   -0.482627   -0.014897
H       -4.938745   -1.378693    0.252058
H       -4.188021    1.011668    0.288233
H       -3.188805   -3.172524    0.037131
H       -0.798879   -2.508665   -0.127718
C       -1.651662    1.878871    0.115472
H       -2.420321    2.645548    0.208979
S       -0.085089    2.364319    0.001930
Pd       0.922487    0.193841   -0.162253
C        3.091563   -0.831874   -0.291462
C        1.973488   -1.683367   -0.336063
H        3.546191   -0.563575   -1.244487
H        2.394312    0.760488   -0.283133
H        1.719388   -2.264548    0.549483
H        1.647372   -2.082562   -1.294814
C        3.974209   -0.694321    0.924605
H        3.423554   -0.870682    1.852241
H        4.767439   -1.449631    0.847173
H        4.457253    0.284368    0.976438

22
Pd-F-c_137, G=-568.031651 a.u., freq(imag)=i394.38
C       -2.210316    0.439954    0.126239
C       -3.491454   -0.153451    0.238957
C       -3.288565   -1.527708    0.175487
C       -1.891891   -1.723981    0.026277
N       -1.245838   -0.554545   -0.003173
H       -4.432406    0.370500    0.351116
H       -4.038486   -2.306504    0.227702
H       -1.357779   -2.663149   -0.058231
C       -1.758592    1.767942    0.118481
H       -2.477596    2.592301    0.217240
O       -0.534272    2.076545    0.000230
Pd       0.675443    0.301421   -0.173927
C        2.824021   -0.491398   -0.291793
C        1.812096   -1.471875   -0.357517
H        3.288563   -0.197443   -1.230838
H        2.039576    1.105557   -0.313684
H        1.603552   -2.083804    0.517935
H        1.543563   -1.906921   -1.317310
C        3.677506   -0.294887    0.942079
H        3.116898   -0.513225    1.855085
H        4.531713   -0.983646    0.890990
H        4.070253    0.722862    1.011771

22
Pd-F-c_138, G=-891.017030 a.u., freq(imag)=i587.66
C       -2.279451    0.184024    0.124012
C       -3.492011   -0.567517    0.221786
C       -3.136319   -1.900373    0.154016
C       -1.716373   -1.928942    0.016773
N       -1.205858   -0.700828   -0.001095
H       -4.485568   -0.150752    0.327373
H       -3.787829   -2.763504    0.194683
H       -1.079389   -2.801512   -0.066987
C       -2.054001    1.549106    0.133902
H       -2.906526    2.219712    0.231842
S       -0.516109    2.258550    0.000652
Pd       0.706634    0.173179   -0.163838
C        2.898010   -0.577139   -0.306992
C        1.912327   -1.590657   -0.326604
H        3.342608   -0.309676   -1.264568
H        2.132073    0.902989   -0.300418
H        1.745632   -2.185781    0.569127
H        1.640801   -2.057339   -1.270350
C        3.787894   -0.354882    0.899995
H        3.249033   -0.549894    1.831314
H        4.638368   -1.046900    0.843587
H        4.183928    0.663668    0.936860

22
Pd-F-c_139, G=-588.255834 a.u., freq(imag)=i379.29
C       -2.343082    0.491966    0.117184
C       -3.626334    0.008887    0.222041
C       -3.539906   -1.409345    0.185862
C       -2.214291   -1.715367    0.061365
O       -1.462886   -0.578669    0.017512
H       -4.523852    0.606106    0.313683
H       -4.355311   -2.116186    0.244159
H       -1.670414   -2.645495   -0.006349
C       -1.753852    1.794189    0.087170
H       -2.425269    2.658612    0.164665
O       -0.529719    1.984604   -0.021945
Pd       0.750768    0.245062   -0.175621
C        3.046608   -0.453959   -0.278220
C        2.043383   -1.437269   -0.360661
H        3.477093   -0.107318   -1.217855
H        2.097493    1.003256   -0.319062
H        1.848381   -2.065595    0.508308
H        1.790258   -1.857887   -1.333014
C        3.866174   -0.201512    0.959737
H        3.335302   -0.485375    1.871716
H        4.773362   -0.816349    0.882613
H        4.186263    0.840339    1.038274

22
Pd-F-c_140, G=-911.226266 a.u., freq(imag)=i51.09
C        2.252586   -1.772577   -0.104340
C        3.565789   -1.457277    0.110323
C        3.618418   -0.054916    0.304567
C        2.326531    0.429568    0.199657
O        1.479320   -0.649094   -0.054568
H        1.728837   -2.696396   -0.297954
H        4.392984   -2.152672    0.124982
H        4.497982    0.544201    0.499218
C        1.763104    1.716114    0.290060
H        2.468252    2.523360    0.487278
S        0.156130    2.108274    0.122033
Pd      -0.731307   -0.201986   -0.291736
C       -3.004016   -0.733211   -0.034833
C       -2.735216    0.467803   -0.698764
H       -3.231269   -1.603973   -0.645877
H       -1.157580   -1.670116   -0.598390
H       -2.844484    1.411956   -0.169674
H       -2.790063    0.512384   -1.784519
C       -3.347578   -0.841598    1.420562
H       -3.039465    0.038247    1.991158
H       -4.439954   -0.940422    1.500507
H       -2.915495   -1.738292    1.873776

33
Pd-F-c_141, G=-758.242387 a.u., freq(imag)=i281.59
C        2.768565    0.944578    0.129560
C        1.541851   -1.222458    0.006217
C        2.780278   -1.867405    0.090232
C        3.976200   -1.117145    0.191766
C        4.009429    0.261876    0.213367
C        2.324694    2.252193    0.109037
C        0.465054    0.946308   -0.044384
H        2.818139   -2.948667    0.075976
H        4.913922   -1.664401    0.254848
H        4.934750    0.820078    0.290419
H        2.867999    3.182195    0.157744
N        0.938304    2.213145    0.001586
N        1.595712    0.179944    0.033243
C        0.117054    3.412553   -0.038159
H        0.166351    3.940789    0.919945
H        0.470625    4.079355   -0.830759
H       -0.911869    3.124407   -0.241385
N        0.304614   -1.712521   -0.097309
C        0.175600   -3.159396   -0.134913
H       -0.876541   -3.426508   -0.224580
H        0.714680   -3.596485   -0.991207
H        0.572948   -3.630016    0.779309
Pd      -1.224652   -0.278838   -0.179681
C       -3.507726    0.030017   -0.210794
C       -2.774124    1.226812   -0.268729
H       -3.913070   -0.349872   -1.145520
H       -2.359676   -1.414073   -0.297889
H       -2.703950    1.844479    0.623862
H       -2.663298    1.741394   -1.219775
C       -4.247240   -0.398840    1.037911
H       -3.714260   -0.090657    1.941835
H       -5.237700    0.077436    1.045799
H       -4.393266   -1.481434    1.077391

37
Pd-F-c_142, G=-797.911503 a.u., freq(imag)=i37.87
C        2.499478    1.425712    0.118593
C        1.730485   -0.896780    0.077048
C        3.016642   -1.311292    0.225277
C        4.088899   -0.361337    0.326717
C        3.841831    0.980242    0.274104
C        1.854437    2.635651    0.027395
C        0.231866    1.038599   -0.116214
H        3.239581   -2.371213    0.266322
H        5.102265   -0.728942    0.444872
H        4.638113    1.712512    0.347405
H        2.244699    3.640618    0.052129
N        0.505761    2.367378   -0.111231
N        1.469962    0.463983    0.025511
C       -0.501698    3.421508   -0.248325
H       -1.272822    3.298837    0.514346
H       -0.018786    4.389290   -0.109439
H       -0.950323    3.386039   -1.243640
N        0.557694   -1.752720   -0.043452
C        0.674157   -2.621707   -1.260894
H        1.546735   -3.280579   -1.182849
H       -0.230918   -3.222829   -1.345014
H        0.772382   -1.990390   -2.145475
C        0.408129   -2.605779    1.180635
H       -0.496296   -3.204790    1.075752
H        1.273750   -3.268004    1.299341
H        0.318503   -1.963482    2.058126
Pd      -1.249843   -0.494800   -0.256540
C       -3.487773   -0.000055    0.198210
C       -2.963258    0.774308   -0.822657
H       -4.041998   -0.893892   -0.072824
H       -2.118170   -1.810807   -0.377035
H       -2.678690    1.802568   -0.633080
H       -3.132168    0.500573   -1.861362
C       -3.624079    0.445115    1.625554
H       -2.994084    1.309503    1.854219
H       -4.671784    0.723601    1.807063
H       -3.385826   -0.363406    2.323562

29
Pd-F-c_143, G=-738.846298 a.u., freq(imag)=i42.76
C        2.669709    0.861396    0.163134
C        1.543106   -1.356023   -0.002885
C        2.790239   -1.948356    0.139152
C        3.954590   -1.152532    0.294400
C        3.929649    0.224829    0.308831
C        2.176364    2.149741    0.106542
C        0.372312    0.768734   -0.115642
H        2.846039   -3.029881    0.125445
H        4.908842   -1.661768    0.404143
H        4.828305    0.819090    0.425099
H        2.679402    3.101312    0.169105
N        0.800085    2.052577   -0.067181
N        1.532165    0.048988    0.021467
C       -0.071674    3.216977   -0.153044
H       -0.610299    3.370136    0.787480
H        0.535305    4.100136   -0.361974
H       -0.787515    3.081714   -0.965162
O        0.404276   -1.938186   -0.157648
Pd      -1.235410   -0.640477   -0.300220
C       -3.400783   -0.145879    0.163655
C       -2.824191    0.819157   -0.651607
H       -4.015459   -0.907833   -0.305055
H       -2.137959   -1.922934   -0.483567
H       -2.498106    1.760585   -0.223415
H       -2.992154    0.808164   -1.725509
C       -3.571660   -0.000036    1.653147
H       -2.893405    0.751196    2.068690
H       -4.604619    0.307178    1.873081
H       -3.395412   -0.948687    2.168842

37
Pd-F-c_144, G=-1084.567981 a.u., freq(imag)=i459.54
C        2.700544    1.414966    0.125621
C        1.836962   -0.881547    0.051232
C        3.115779   -1.343274    0.145263
C        4.229082   -0.440310    0.232742
C        4.028472    0.910852    0.222710
C        2.108789    2.654891    0.083368
C        0.417387    1.132592   -0.047922
H        3.298552   -2.412889    0.154178
H        5.232488   -0.845324    0.306626
H        4.854358    1.610896    0.287235
H        2.543516    3.641212    0.117723
N        0.747705    2.449496   -0.022092
N        1.633185    0.498770    0.042527
C       -0.219311    3.547623   -0.074710
H       -0.785636    3.594875    0.858233
H        0.321636    4.484054   -0.215162
H       -0.899904    3.397534   -0.912631
C        0.479310   -2.923282   -1.536214
H        1.360830   -3.563613   -1.430437
H       -0.409747   -3.553373   -1.637437
H        0.578081   -2.316029   -2.439894
C        0.278468   -2.970040    1.369948
H       -0.612683   -3.603717    1.325355
H        1.168978   -3.606659    1.367521
H        0.247614   -2.392909    2.297882
P        0.264209   -1.826753   -0.073009
Pd      -1.291626   -0.097795   -0.164112
C       -3.663252    0.215170   -0.222602
C       -2.898711    1.391597   -0.285863
H       -4.047929   -0.175438   -1.162978
H       -2.526614   -1.142529   -0.255133
H       -2.826440    2.021507    0.597460
H       -2.757956    1.880876   -1.246123
C       -4.422048   -0.193336    1.019238
H       -3.908992    0.126372    1.930509
H       -5.405415    0.294029    0.993813
H       -4.588124   -1.272302    1.067625

29
Pd-F-c_145, G=-1061.838145 a.u., freq(imag)=i336.99
C        2.767985    0.953985    0.134589
C        1.742858   -1.291588    0.008263
C        3.009558   -1.825683    0.100010
C        4.158047   -0.992776    0.209614
C        4.061082    0.376231    0.227764
C        2.244095    2.226816    0.108007
C        0.469678    0.801048   -0.060732
H        3.116494   -2.904037    0.087231
H        5.135097   -1.462668    0.280099
H        4.930596    1.018401    0.310394
H        2.728739    3.188706    0.158468
N        0.870256    2.096471   -0.014450
N        1.649849    0.101655    0.028879
C       -0.027711    3.243133   -0.036027
H       -0.329015    3.517556    0.980220
H        0.485579    4.089526   -0.498668
H       -0.910412    2.993998   -0.620929
S        0.255621   -2.186917   -0.129969
Pd      -1.266050   -0.355602   -0.193986
C       -3.563803   -0.003513   -0.183581
C       -2.817664    1.182728   -0.258602
H       -3.993971   -0.378558   -1.109393
H       -2.441173   -1.451670   -0.307213
H       -2.713235    1.800871    0.629825
H       -2.717645    1.689000   -1.215282
C       -4.274199   -0.429462    1.082890
H       -3.719492   -0.120556    1.973433
H       -5.263852    0.047247    1.113099
H       -4.419665   -1.511844    1.127425

33
Pd-F-c_146, G=-1101.488998 a.u., freq(imag)=i29.50
C       -2.494129    1.474404   -0.036368
C       -1.865404   -0.865867   -0.304355
C       -3.169667   -1.183640   -0.530409
C       -4.187513   -0.173727   -0.487750
C       -3.858032    1.129769   -0.247271
C       -1.793800    2.630901    0.205733
C       -0.246675    0.951541    0.145799
H       -3.436554   -2.211959   -0.748598
H       -5.219471   -0.459544   -0.658571
H       -4.608137    1.912470   -0.218298
H       -2.137189    3.648385    0.305881
N       -0.462769    2.284290    0.307643
N       -1.513176    0.457461   -0.063660
C        0.586096    3.272396    0.568646
H        1.357728    3.205233   -0.199893
H        0.143985    4.268732    0.537980
H        1.022822    3.106597    1.555931
S       -0.512400   -2.037095   -0.360259
C       -0.793728   -3.005994    1.184821
H       -1.735265   -3.549317    1.088400
H        0.036772   -3.711922    1.250309
H       -0.803699   -2.352192    2.056855
Pd       1.297380   -0.565497    0.127955
C        3.550541    0.052074   -0.288833
C        3.038012    0.643224    0.848860
H        4.106646   -0.874896   -0.177422
H        2.193864   -1.864715    0.137018
H        2.730601    1.681595    0.832624
H        3.222916    0.204344    1.826329
C        3.637808    0.707354   -1.635400
H        3.011691    1.601376   -1.706117
H        4.681538    1.000595   -1.816214
H        3.361210    0.014751   -2.436700

28
Pd-F-c_147, G=-1106.362015 a.u., freq(imag)=i45.14
C        4.161258   -1.127583    0.288676
C        2.879236   -1.668746    0.176407
C        1.669674   -0.988708    0.040586
C        4.578681    0.208525    0.289830
C        1.413121    0.380229   -0.019872
C        3.801716    1.358246    0.175857
C        2.414140    1.461692    0.037638
H        4.953931   -1.864869    0.387817
H        2.815576   -2.752439    0.197008
H        5.648834    0.366620    0.389982
H        4.339083    2.304010    0.196132
C        0.339946    2.276550   -0.192267
H       -0.517514    2.927008   -0.303662
C        1.668625    2.653094   -0.077990
H        2.061931    3.660339   -0.078253
N        0.174499    0.922318   -0.155238
Cl       0.247901   -2.059997   -0.077819
Pd      -1.569843   -0.371141   -0.290138
C       -3.786785    0.271042    0.169257
C       -3.057468    1.161271   -0.617588
H       -4.461330   -0.413979   -0.339225
H       -2.662995   -1.456218   -0.457176
H       -2.643372    2.058046   -0.163233
H       -3.202061    1.182623   -1.695419
C       -3.979269    0.400536    1.651415
H       -3.242104    1.063134    2.112545
H       -4.980667    0.818230    1.828892
H       -3.949610   -0.573164    2.148828

28
Pd-F-c_148, G=-1106.397459 a.u., freq(imag)=i49.29
C        2.859063   -1.871996    0.234501
C        1.671303   -1.201913    0.059972
C        1.587072    0.213231    0.009179
C        2.820208    0.933827    0.137997
C        4.040759    0.233935    0.322215
C        4.060561   -1.140153    0.371910
H        2.873642   -2.956452    0.263837
C        2.769483    2.348179    0.068850
H        4.959137    0.804849    0.420128
H        4.992968   -1.676809    0.511484
C        1.563179    2.979115   -0.121103
C        0.399794    2.193911   -0.230158
H        3.690569    2.916370    0.163170
H        1.486603    4.058667   -0.186115
H       -0.557238    2.679364   -0.380116
N        0.388683    0.866896   -0.162416
Cl       0.198942   -2.177047   -0.126446
Pd      -1.464935   -0.379466   -0.311485
C       -3.669469    0.306172    0.221160
C       -2.950280    1.176931   -0.593371
H       -4.365846   -0.377151   -0.260137
H       -2.585238   -1.421817   -0.499838
H       -2.518956    2.072807   -0.153516
H       -3.129637    1.196643   -1.666082
C       -3.808414    0.440451    1.707930
H       -3.054279    1.102430    2.141677
H       -4.802456    0.860192    1.919179
H       -3.764607   -0.532255    2.206662

28
Pd-F-c_149, G=-745.997252 a.u., freq(imag)=i59.99
C        4.018592   -1.408312    0.248791
C        2.705765   -1.861764    0.118252
C        1.564402   -1.082109    0.003258
C        4.519496   -0.098367    0.290755
C        1.398732    0.296465   -0.016083
C        3.827693    1.108064    0.211238
C        2.448972    1.313315    0.073768
H        4.764993   -2.194455    0.327006
H        2.538063   -2.934722    0.102257
H        5.597543   -0.016676    0.397337
H        4.432933    2.010705    0.261671
C        0.413961    2.236910   -0.137539
H       -0.411588    2.930916   -0.231004
C        1.761680    2.543580   -0.009120
H        2.202025    3.530685    0.020914
N        0.183625    0.891773   -0.139592
F        0.393495   -1.796135   -0.116234
Pd      -1.530960   -0.427850   -0.319491
C       -3.745281    0.031588    0.186775
C       -3.086278    0.997501   -0.589158
H       -4.407877   -0.658118   -0.330973
H       -2.581852   -1.542167   -0.549589
H       -2.724368    1.908168   -0.116859
H       -3.266719    1.046998   -1.660834
C       -3.920839    0.110760    1.674865
H       -3.203210    0.787071    2.146564
H       -4.935034    0.485071    1.876063
H       -3.848946   -0.875353    2.142490

28
Pd-F-c_150, G=-746.030298 a.u., freq(imag)=i58.23
C        2.647149   -2.091145    0.160912
C        1.532792   -1.312716    0.020808
C        1.555576    0.098207    0.008706
C        2.832770    0.725591    0.146855
C        3.994887   -0.076901    0.295991
C        3.902973   -1.451146    0.303952
H        2.558029   -3.172184    0.158722
C        2.861557    2.142691    0.122454
H        4.958538    0.411828    0.401630
H        4.793290   -2.060518    0.416847
C        1.689255    2.847380   -0.033305
C        0.475976    2.140769   -0.159589
H        3.812521    2.657794    0.224708
H        1.678323    3.931277   -0.060226
H       -0.454548    2.684380   -0.284181
N        0.393501    0.815979   -0.136410
F        0.303078   -1.925775   -0.127275
Pd      -1.424602   -0.448602   -0.325351
C       -3.630456    0.103599    0.189171
C       -2.939330    1.024684   -0.608907
H       -4.313088   -0.580225   -0.310525
H       -2.511969   -1.518386   -0.554779
H       -2.550523    1.933447   -0.154115
H       -3.124932    1.060585   -1.680351
C       -3.791045    0.212600    1.676147
H       -3.055257    0.880843    2.131051
H       -4.795459    0.612153    1.878209
H       -3.738073   -0.766830    2.160332

30
Pd-F-c_151, G=-702.092109 a.u., freq(imag)=i394.56
C        2.788490    1.776955    0.169303
C        1.517838    1.052249    0.057508
C        3.957865    1.082990    0.216564
C        1.640176   -0.395337    0.006529
C        2.889560   -1.109153    0.057654
C        4.035080   -0.375442    0.161519
C        2.508612   -2.512012   -0.025455
H        3.169932   -3.367154   -0.018482
C        1.147859   -2.527651   -0.114340
H        4.892709    1.628746    0.299478
H        5.015551   -0.842098    0.205136
H        0.476030   -3.370157   -0.193675
N        0.618438   -1.214404   -0.093760
H        2.801148    2.858744    0.214806
C       -0.010964    2.932426    0.034542
H       -0.576523    3.185765   -0.868987
H       -0.666082    3.120330    0.892673
H        0.863777    3.582833    0.103348
N        0.301087    1.514723   -0.002415
Pd      -1.195447   -0.122933   -0.170961
C       -3.569232   -0.286639   -0.242806
C       -3.010493    1.004037   -0.275502
H       -3.863198   -0.723229   -1.196318
H       -2.174314   -1.354930   -0.304739
H       -3.056693    1.620831    0.620795
H       -2.954139    1.534252   -1.224357
C       -4.239749   -0.862518    0.980320
H       -3.817200   -0.461968    1.905416
H       -5.301513   -0.585161    0.940147
H       -4.185860   -1.953534    1.007145

32
Pd-F-c_152, G=-741.017382 a.u., freq(imag)=i534.35
C       -3.888115    1.412751    0.138911
C       -2.568091    1.792171    0.053015
C       -1.373543    0.989146   -0.012232
C       -4.512480    0.136819    0.190817
C       -1.432328   -0.450818    0.007141
C       -3.906882   -1.097416    0.165906
C       -2.524098   -1.375419    0.083237
H       -4.587427    2.247745    0.173597
H       -5.597725    0.150228    0.257870
H       -4.560696   -1.967384    0.215128
C       -0.558269   -2.471583   -0.027507
H        0.232986   -3.208911   -0.069997
C       -1.923283   -2.668804    0.058573
H       -2.445435   -3.616105    0.099621
N       -0.263662   -1.135933   -0.058043
N       -0.152742    1.516913   -0.093896
C        0.019453    2.962744   -0.123222
H       -0.483754    3.423085   -0.987265
H       -0.368230    3.445384    0.787104
H        1.082206    3.190192   -0.195618
H       -2.405498    2.864117    0.031620
Pd       1.409514    0.101757   -0.170170
C        3.699375   -0.166643   -0.212848
C        2.949702   -1.364585   -0.256623
H        4.122798    0.181130   -1.153720
H        2.635392    1.139955   -0.268754
H        2.877997   -1.977245    0.639971
H        2.830977   -1.888497   -1.201960
C        4.470060    0.244117    1.025904
H        3.939712   -0.046692    1.936885
H        5.444708   -0.261849    1.019955
H        4.650184    1.322293    1.060532

32
Pd-F-c_153, G=-741.035546 a.u., freq(imag)=i568.31
C       -2.508352    2.043886    0.077285
C       -1.359349    1.224805    0.001813
C       -1.593256   -0.204823    0.021476
C       -2.913493   -0.749693    0.110296
C       -4.023311    0.124846    0.182677
C       -3.795364    1.490926    0.164704
H       -2.399631    3.122021    0.067451
C       -3.021885   -2.163123    0.119905
H       -5.027245   -0.283048    0.250688
H       -4.643389    2.170371    0.220155
C       -1.893912   -2.952184    0.045474
C       -0.632765   -2.334511   -0.039486
H       -4.009075   -2.614553    0.186544
H       -1.959387   -4.035647    0.051105
H        0.276994   -2.921452   -0.100190
N       -0.494513   -1.011426   -0.049985
N       -0.081461    1.644559   -0.086699
C        0.163378    3.072674   -0.108962
H       -0.202617    3.571790    0.804851
H        1.235204    3.258595   -0.185955
H       -0.327950    3.565297   -0.965555
Pd       1.309360    0.108942   -0.168175
C        3.588086   -0.297623   -0.231498
C        2.770657   -1.451387   -0.263425
H        4.022485    0.020519   -1.178278
H        2.616313    1.037302   -0.269493
H        2.682890   -2.057371    0.636882
H        2.622198   -1.972654   -1.206544
C        4.397855    0.069556    0.996610
H        3.863655   -0.189402    1.914907
H        5.341857   -0.490964    0.977969
H        4.639221    1.135856    1.027083

36
Pd-F-c_154, G=-780.680151 a.u., freq(imag)=i277.72
C        3.985080   -1.225241    0.170677
C        2.650318   -1.625254    0.083993
C        1.486677   -0.849388    0.011831
C        4.549900    0.055944    0.209388
C        1.433214    0.545945    0.011923
C        3.901517    1.286368    0.169319
C        2.527753    1.530091    0.081783
H        4.699446   -2.043935    0.214519
H        2.504412   -2.700833    0.071036
H        5.633674    0.090017    0.278899
H        4.535961    2.169310    0.210720
N        0.250466    1.210649   -0.061915
C        0.528148    2.541512   -0.044647
H       -0.273956    3.266574   -0.096037
N        0.183335   -1.544720   -0.075311
C        0.115099   -2.376889   -1.316958
H        0.268233   -1.737185   -2.187926
H        0.869965   -3.172498   -1.312190
H       -0.875853   -2.828743   -1.373975
C       -0.040842   -2.396839    1.133589
H        0.002687   -1.772170    2.027548
H       -1.031588   -2.846379    1.057685
H        0.707002   -3.195373    1.210807
C        1.892882    2.787879    0.041881
H        2.376662    3.754479    0.072725
Pd      -1.444974   -0.034122   -0.170032
C       -3.773907    0.339278   -0.205523
C       -2.949400    1.474197   -0.293853
H       -4.178914   -0.053370   -1.136199
H       -2.637023   -1.076968   -0.265137
H       -2.830846    2.111436    0.580877
H       -2.791998    1.947314   -1.260784
C       -4.527128   -0.031947    1.047882
H       -4.002987    0.292952    1.950524
H       -5.500702    0.475369    1.017480
H       -4.717868   -1.105831    1.113767

36
Pd-F-c_155, G=-780.719615 a.u., freq(imag)=i297.43
C        2.603939   -1.867271    0.113403
C        1.470292   -1.082941    0.028019
C        1.599171    0.332341    0.029507
C        2.899717    0.919644    0.117216
C        4.038724    0.079836    0.204066
C        3.890409   -1.287914    0.202424
H        2.520480   -2.949383    0.112464
C        2.989047    2.334771    0.112277
H        5.023577    0.532535    0.271017
H        4.759043   -1.934930    0.268476
C        1.844217    3.092180    0.024166
C        0.599549    2.435732   -0.057690
H        3.966161    2.805196    0.177848
H        1.877006    4.175963    0.016749
H       -0.317355    3.010685   -0.127809
N        0.472814    1.115260   -0.054472
N        0.126687   -1.675317   -0.068888
C        0.008870   -2.502923   -1.309511
H        0.716801   -3.340380   -1.293252
H       -1.006941   -2.895366   -1.374644
H        0.211055   -1.877646   -2.180783
C       -0.164951   -2.515323    1.133650
H       -1.180483   -2.905091    1.050882
H        0.535942   -3.355492    1.208122
H       -0.085594   -1.899966    2.031422
Pd      -1.328433   -0.037821   -0.167353
C       -3.644365    0.479469   -0.226724
C       -2.747412    1.558925   -0.292102
H       -4.056512    0.118509   -1.167329
H       -2.595848   -0.983855   -0.265763
H       -2.607123    2.179500    0.591818
H       -2.552096    2.031153   -1.252963
C       -4.438876    0.144354    1.010993
H       -3.911338    0.429270    1.925054
H       -5.379019    0.710452    0.968697
H       -4.696353   -0.916268    1.063568

26
Pd-F-c_156, G=-682.674987 a.u., freq(imag)=i514.77
C       -2.739232   -1.979977    0.173265
C       -1.485847   -1.213485    0.061085
C       -3.922032   -1.313562    0.219353
C       -1.644918    0.230745    0.010017
C       -2.902470    0.914420    0.059893
C       -4.030346    0.154211    0.163403
C       -2.541781    2.328295   -0.024062
H       -3.215590    3.174187   -0.018184
C       -1.178478    2.366581   -0.111961
H       -4.848613   -1.873578    0.301528
H       -5.022563    0.595600    0.206800
H       -0.521750    3.220844   -0.191020
N       -0.630725    1.063899   -0.089970
H       -2.680094   -3.062194    0.215510
O       -0.345468   -1.712097    0.009232
Pd       1.206136   -0.041757   -0.167612
C        3.586604    0.068721   -0.247348
C        2.974992   -1.203397   -0.268046
H        3.904349    0.476779   -1.206935
H        2.279427    1.107943   -0.302457
H        2.984619   -1.815324    0.633311
H        2.882545   -1.739156   -1.211583
C        4.291636    0.620054    0.969201
H        3.857703    0.243628    1.899003
H        5.338693    0.293310    0.922067
H        4.289064    1.712624    0.989242

28
Pd-F-c_157, G=-721.624117 a.u., freq(imag)=i424.96
C        3.819166   -1.646439    0.100792
C        2.487321   -1.979505    0.004394
C        1.334709   -1.126152   -0.043609
C        4.471774   -0.385885    0.181194
C        1.422777    0.298654    0.006519
C        3.908268    0.870707    0.182707
C        2.536433    1.199702    0.104426
H        4.496647   -2.499173    0.118415
H        2.237886   -3.036478   -0.044574
H        5.556233   -0.429635    0.249714
H        4.593743    1.714315    0.252107
C        0.587421    2.327440    0.012875
H       -0.184953    3.085884   -0.014851
C        1.960882    2.499460    0.105973
H        2.496079    3.438284    0.167852
O        0.173715   -1.674432   -0.136227
N        0.260905    1.005788   -0.046516
Pd      -1.410633   -0.264912   -0.190861
C       -3.691329   -0.033978   -0.205704
C       -2.962491    1.173416   -0.257776
H       -4.110947   -0.397378   -1.141732
H       -2.551109   -1.367115   -0.320307
H       -2.882559    1.786204    0.638159
H       -2.857529    1.698739   -1.204188
C       -4.419205   -0.480614    1.044049
H       -3.891115   -0.164354    1.947756
H       -5.417906   -0.023299    1.052061
H       -4.545784   -1.565916    1.079588

28
Pd-F-c_158, G=-721.642865 a.u., freq(imag)=i484.77
C        2.426199   -2.222972    0.036742
C        1.308808   -1.376060   -0.027344
C        1.569985    0.041376    0.016152
C        2.899964    0.559564    0.117405
C        3.985896   -0.343945    0.178254
C        3.728975   -1.705161    0.137218
H        2.257006   -3.294825    0.005827
C        3.033492    1.971066    0.149639
H        4.999643    0.037768    0.255647
H        4.561527   -2.403598    0.183711
C        1.918008    2.777693    0.084374
C        0.643421    2.182367   -0.013845
H        4.027067    2.406745    0.226014
H        2.000409    3.859653    0.107085
H       -0.254099    2.789902   -0.067372
N        0.478895    0.866291   -0.045716
O        0.084393   -1.821031   -0.122885
Pd      -1.316950   -0.285080   -0.185857
C       -3.590916    0.082798   -0.225147
C       -2.791293    1.245854   -0.264328
H       -4.021634   -0.250601   -1.167694
H       -2.552674   -1.280365   -0.307709
H       -2.696509    1.851551    0.635592
H       -2.654119    1.769062   -1.208260
C       -4.364564   -0.318667    1.013093
H       -3.830375   -0.037836    1.924871
H       -5.332141    0.200943    1.007065
H       -4.559645   -1.393968    1.044447

32
Pd-F-c_159, G=-761.262078 a.u., freq(imag)=i46.06
C       -4.008638    1.159118    0.275530
C       -2.706012    1.644695    0.154455
C       -1.512585    0.925985    0.021602
C       -4.504269   -0.150986    0.294974
C       -1.372346   -0.472497   -0.015606
C       -3.790485   -1.339174    0.195682
C       -2.407570   -1.502610    0.057165
H       -4.763861    1.935852    0.368533
H       -5.581425   -0.244836    0.399228
H       -4.371846   -2.258188    0.229434
O       -0.309701    1.591079   -0.090371
N       -0.157424   -1.064354   -0.145786
C       -0.368283   -2.413170   -0.164346
H        0.465357   -3.095566   -0.267068
C       -1.710426   -2.729309   -0.043336
H       -2.147558   -3.718186   -0.028818
C       -0.261030    3.041324   -0.122235
H       -0.634712    3.448405    0.820499
H        0.790001    3.288364   -0.246507
H       -0.838118    3.415505   -0.971294
H       -2.623981    2.724379    0.167860
Pd       1.504015    0.279707   -0.270110
C        3.749731   -0.228577    0.105702
C        3.021927   -1.194560   -0.594303
H        4.377102    0.444057   -0.473915
H        2.554916    1.421457   -0.412110
H        2.672422   -2.082278   -0.072373
H        3.120083   -1.273777   -1.674718
C        4.032794   -0.282307    1.579386
H        3.336882   -0.934185    2.113945
H        5.050126   -0.676078    1.715631
H        4.012644    0.712822    2.032194

32
Pd-F-c_160, G=-761.245754 a.u., freq(imag)=i56.53
C        4.047540   -0.725919    0.286373
C        2.702872   -1.170547    0.098328
C        1.547039   -0.409203   -0.024070
C        4.462869    0.569755    0.373905
C        1.233475    1.000189   -0.030207
C        3.664486    1.756684    0.299576
C        2.320008    1.950157    0.128933
H        4.798266   -1.507788    0.363004
H        5.526869    0.735457    0.517132
H        4.236410    2.676607    0.399583
O        0.480001   -1.266279   -0.195730
N       -0.028760    1.356211   -0.185903
H        2.012522    2.988562    0.120383
C       -0.357662    2.779468   -0.257576
H       -1.412905    2.894482   -0.498752
H       -0.171506    3.289840    0.697025
H        0.212584    3.291410   -1.042896
C        0.954631   -2.563630   -0.181072
C        2.291895   -2.552027   -0.005201
H        2.940959   -3.414957    0.046489
H        0.209457   -3.332374   -0.309641
Pd      -1.489802   -0.280753   -0.319449
C       -3.748546   -0.226915    0.271030
C       -3.306591    0.834394   -0.523140
H       -4.275205   -1.041056   -0.221032
H       -2.308898   -1.583876   -0.517211
H       -3.109637    1.796870   -0.058159
H       -3.526151    0.845514   -1.588614
C       -3.880529   -0.174387    1.764848
H       -3.292861    0.633634    2.208378
H       -4.939894   -0.005841    2.006446
H       -3.596711   -1.123189    2.229324

32
Pd-F-c_161, G=-761.297067 a.u., freq(imag)=i48.95
C        2.664251   -1.868444    0.208310
C        1.506312   -1.139697    0.045115
C        1.541142    0.284562    0.012935
C        2.804222    0.938947    0.142857
C        3.983406    0.167717    0.312206
C        3.907293   -1.203660    0.344935
H        2.644344   -2.950791    0.233375
C        2.815459    2.355093    0.091124
H        4.937112    0.676288    0.412520
H        4.804617   -1.800038    0.473628
C        1.637374    3.044339   -0.082919
C        0.436109    2.318589   -0.197939
H        3.760917    2.881479    0.187180
H        1.613189    4.127298   -0.131752
H       -0.501372    2.845428   -0.336563
N        0.375168    0.993308   -0.147632
C        0.154393   -3.157254   -0.148476
H        0.494034   -3.579864    0.800927
H       -0.898602   -3.376900   -0.303908
H        0.748754   -3.542271   -0.981315
O        0.254099   -1.713736   -0.104586
Pd      -1.401356   -0.294441   -0.283616
C       -3.631731    0.310027    0.135747
C       -2.886072    1.226113   -0.606453
H       -4.291462   -0.361346   -0.408844
H       -2.493996   -1.382409   -0.435897
H       -2.502526    2.116033   -0.112906
H       -3.009396    1.283089   -1.685778
C       -3.869589    0.402995    1.614482
H       -3.146547    1.052880    2.114332
H       -4.875440    0.818395    1.770746
H       -3.855645   -0.582204    2.089170

30
Pd-F-c_162, G=-988.703956 a.u., freq(imag)=i341.01
C        3.140327    1.398819    0.174684
C        1.791805    0.889718    0.067521
C        4.203223    0.536977    0.209518
C        1.653026   -0.545560    0.002182
C        2.783261   -1.440985    0.039697
C        4.038873   -0.896242    0.142250
C        2.213708   -2.767271   -0.050575
H        2.747495   -3.707236   -0.053995
C        0.860107   -2.590367   -0.131634
H        5.210113    0.933898    0.290195
H        4.925235   -1.524441    0.174292
H        0.080692   -3.334192   -0.213198
N        0.516543   -1.228738   -0.099134
H        3.310721    2.468469    0.227772
C        0.476617    3.527734    0.083243
H        1.521206    3.838193    0.155369
H        0.028792    3.972408   -0.812880
H       -0.073081    3.904936    0.953249
P        0.292202    1.703206    0.001904
Pd      -1.296899   -0.137306   -0.176367
C       -3.684486   -0.410273   -0.225758
C       -3.196493    0.902735   -0.295635
H       -3.945643   -0.894496   -1.165365
H       -2.174617   -1.454412   -0.299168
H       -3.262729    1.540265    0.584176
H       -3.159353    1.408449   -1.258291
C       -4.298080   -0.998490    1.019275
H       -3.892256   -0.548300    1.928946
H       -5.376588   -0.792569    0.987773
H       -4.172832   -2.082561    1.070762

36
Pd-F-c_163, G=-1067.328701 a.u., freq(imag)=i598.64
C       -4.167784    0.942891    0.171907
C       -2.859432    1.429119    0.098778
C       -1.647745    0.729115    0.027457
C       -4.638059   -0.375967    0.193849
C       -1.492643   -0.661293    0.013883
C       -3.907014   -1.560571    0.147149
C       -2.520635   -1.719473    0.067395
H       -4.938642    1.708799    0.218592
H       -2.784734    2.514069    0.097673
H       -5.717213   -0.488652    0.255045
H       -4.484550   -2.482392    0.176067
N       -0.264820   -1.255390   -0.058336
C       -0.464259   -2.601844   -0.053983
H        0.380970   -3.275655   -0.105921
C       -0.234237    2.790542   -1.511015
H       -0.326211    2.199247   -2.426213
H       -1.107071    3.443702   -1.411766
H        0.663612    3.411396   -1.591686
C       -0.070712    2.793419    1.395344
H       -0.058873    2.204216    2.316403
H        0.830050    3.414905    1.372879
H       -0.949323    3.446394    1.393767
C       -1.810539   -2.934819    0.021066
H       -2.231855   -3.930596    0.040130
P       -0.039634    1.666667   -0.063146
Pd       1.506618   -0.087610   -0.155658
C        3.846528   -0.485645   -0.235114
C        3.015957   -1.630112   -0.267673
H        4.257890   -0.157520   -1.189596
H        2.860167    0.790422   -0.242494
H        2.922818   -2.239102    0.629856
H        2.839743   -2.133382   -1.215779
C        4.668340   -0.125772    0.985706
H        4.153948   -0.396989    1.911665
H        5.609987   -0.686910    0.940615
H        4.916512    0.938280    1.018060

36
Pd-F-c_164, G=-1067.367137 a.u., freq(imag)=i601.19
C       -2.837673    1.654774    0.120476
C       -1.644333    0.956563    0.040605
C       -1.669045   -0.469902    0.031733
C       -2.927295   -1.146960    0.104929
C       -4.123467   -0.387233    0.185833
C       -4.081503    0.988048    0.193702
H       -2.830672    2.741602    0.127556
C       -2.933409   -2.564018    0.093252
H       -5.072595   -0.912775    0.241076
H       -4.997905    1.566129    0.255413
C       -1.743679   -3.247765    0.012111
C       -0.543452   -2.513606   -0.056673
H       -3.881024   -3.092756    0.148268
H       -1.706272   -4.331362   -0.000139
H        0.405104   -3.033610   -0.121448
N       -0.490123   -1.185618   -0.047585
C        0.076929    2.903028    1.398354
H        0.055250    2.314969    2.319849
H        1.018308    3.460273    1.364395
H       -0.755043    3.614737    1.405602
P       -0.006780    1.778013   -0.058245
C       -0.104853    2.914726   -1.504790
H       -0.931386    3.625456   -1.402451
H        0.833490    3.472455   -1.584305
H       -0.241182    2.333752   -2.420949
Pd       1.382456   -0.096526   -0.155847
C        3.708681   -0.599371   -0.252845
C        2.828013   -1.707349   -0.270984
H        4.126784   -0.298018   -1.213643
H        2.792053    0.689635   -0.251180
H        2.721705   -2.306856    0.631838
H        2.626554   -2.208846   -1.215394
C        4.561185   -0.272834    0.957070
H        4.046156   -0.516233    1.890380
H        5.475387   -0.876702    0.902878
H        4.858265    0.778869    0.981350

26
Pd-F-c_165, G=-1005.655752 a.u., freq(imag)=i378.16
C       -3.006986   -1.726127    0.188843
C       -1.688505   -1.111027    0.076132
C       -4.126365   -0.948116    0.222293
C       -1.671185    0.316618    0.007393
C       -2.852194    1.127427    0.042985
C       -4.067157    0.506152    0.149094
C       -2.365382    2.494567   -0.053681
H       -2.957849    3.399448   -0.060044
C       -0.997690    2.404112   -0.135798
H       -5.102922   -1.414157    0.305990
H       -4.996889    1.068124    0.180575
H       -0.267661    3.195834   -0.220839
N       -0.578192    1.072975   -0.097876
H       -3.071304   -2.807515    0.244289
S       -0.260487   -1.982196    0.026255
Pd       1.248901    0.020512   -0.170902
C        3.636915    0.231353   -0.234449
C        3.098561   -1.065916   -0.279180
H        3.914602    0.686796   -1.183915
H        2.180001    1.295230   -0.306429
H        3.142865   -1.691531    0.611191
H        3.038165   -1.588279   -1.232376
C        4.283705    0.813793    0.996573
H        3.866266    0.396223    1.916406
H        5.351887    0.560481    0.960607
H        4.206218    1.903081    1.029849

28
Pd-F-c_166, G=-1044.608561 a.u., freq(imag)=i590.12
C        4.076758   -1.346078    0.138940
C        2.771885   -1.794842    0.056280
C        1.550365   -1.068529   -0.006592
C        4.605405   -0.035472    0.186036
C        1.474753    0.346785    0.006882
C        3.915419    1.158834    0.159483
C        2.522493    1.349739    0.079705
H        4.824104   -2.137222    0.173290
H        2.648147   -2.874757    0.035233
H        5.688847    0.032207    0.250741
H        4.511675    2.068996    0.205261
C        0.497864    2.316331   -0.028397
H       -0.330776    3.011435   -0.069895
C        1.852512    2.597981    0.054340
H        2.315182    3.575517    0.092335
N        0.267715    0.974312   -0.056507
S        0.085832   -1.999462   -0.105366
Pd      -1.472724   -0.189767   -0.171049
C       -3.764910    0.162086   -0.214980
C       -2.980712    1.338483   -0.243320
H       -4.195945   -0.159838   -1.162009
H       -2.757829   -1.152324   -0.274353
H       -2.890660    1.936164    0.661709
H       -2.840068    1.866492   -1.183319
C       -4.552414   -0.238265    1.017396
H       -4.017864    0.030281    1.932788
H       -5.513315    0.292852    1.011531
H       -4.760027   -1.311648    1.041735

28
Pd-F-c_167, G=-1044.633321 a.u., freq(imag)=i611.46
C        2.746644   -2.013122    0.080695
C        1.552303   -1.297172    0.007489
C        1.637407    0.133192    0.021593
C        2.914453    0.782246    0.106521
C        4.094285    0.002840    0.178531
C        3.997678   -1.373491    0.165140
H        2.701265   -3.098130    0.071163
C        2.938788    2.198222    0.114196
H        5.056908    0.502114    0.242909
H        4.897224   -1.981137    0.219893
C        1.763447    2.908997    0.041084
C        0.548932    2.200690   -0.039400
H        3.896770    2.708794    0.177935
H        1.750445    3.993962    0.044200
H       -0.393750    2.732460   -0.098167
N        0.481030    0.874400   -0.048365
S        0.009230   -2.131478   -0.099151
Pd      -1.363634   -0.201113   -0.168750
C       -3.647842    0.241851   -0.232042
C       -2.822456    1.390994   -0.246011
H       -4.082343   -0.056661   -1.185590
H       -2.707241   -1.077462   -0.276158
H       -2.728949    1.981141    0.664105
H       -2.662365    1.920552   -1.182486
C       -4.466937   -0.132214    0.988794
H       -3.934387    0.112695    1.911934
H       -5.406841    0.434744    0.971703
H       -4.714687   -1.197226    1.006488

32
Pd-F-c_168, G=-1084.259460 a.u., freq(imag)=i355.80
C       -4.136915   -1.061036   -0.419467
C       -2.827919   -1.548121   -0.412199
C       -1.628485   -0.851455   -0.223489
C       -4.613289    0.246736   -0.265908
C       -1.463100    0.522510   -0.029751
C       -3.886041    1.417678   -0.066977
C       -2.500434    1.570036    0.036181
H       -4.901626   -1.817004   -0.581137
H       -2.731368   -2.616481   -0.587380
H       -5.692542    0.362374   -0.316295
H       -4.466005    2.334210    0.019671
C       -0.450999    2.440235    0.294157
H        0.389136    3.106149    0.442313
C       -1.797236    2.773624    0.244296
H       -2.225797    3.760996    0.348182
N       -0.243334    1.103359    0.132711
S       -0.106737   -1.842603   -0.316425
C       -0.237072   -2.847555    1.221399
H        0.671325   -3.452680    1.261106
H       -0.298611   -2.204209    2.099613
H       -1.107611   -3.502763    1.153673
Pd       1.509260   -0.103888    0.083775
C        3.845099    0.342577    0.157395
C        2.983662    1.427980    0.392764
H        4.276917   -0.144423    1.030269
H        2.765583   -1.074389    0.063100
H        2.830342    2.161591   -0.396937
H        2.818256    1.768800    1.412557
C        4.589191    0.151348   -1.141273
H        4.041999    0.569213   -1.990307
H        5.548959    0.678565   -1.059060
H        4.807462   -0.900290   -1.341921

32
Pd-F-c_169, G=-1084.297430 a.u., freq(imag)=i378.64
C       -2.792857   -1.758251   -0.526081
C       -1.617254   -1.078522   -0.268335
C       -1.627788    0.331162   -0.067505
C       -2.885644    1.013385   -0.103944
C       -4.075991    0.280220   -0.349736
C       -4.031455   -1.078600   -0.560023
H       -2.766452   -2.828747   -0.707936
C       -2.892195    2.414616    0.107685
H       -5.021463    0.814153   -0.376024
H       -4.940747   -1.636247   -0.758912
C       -1.707766    3.074504    0.336668
C       -0.510456    2.333238    0.345270
H       -3.836799    2.950916    0.085636
H       -1.673286    4.145149    0.504530
H        0.434630    2.835826    0.516062
N       -0.455609    1.019904    0.149531
S       -0.065585   -1.990530   -0.232458
C       -0.162798   -2.817996    1.411832
H       -0.994663   -3.524984    1.400584
H        0.776679   -3.360329    1.540133
H       -0.287360   -2.085283    2.209759
Pd       1.395939   -0.116948    0.082903
C        3.724923    0.427460    0.094520
C        2.822168    1.479368    0.325923
H        4.193175   -0.023736    0.968243
H        2.706627   -1.007536    0.039087
H        2.626370    2.189535   -0.476132
H        2.668991    1.835156    1.342957
C        4.451679    0.240209   -1.214485
H        3.872631    0.618814   -2.060768
H        5.390667    0.806903   -1.160072
H        4.709040   -0.805602   -1.398813

26
Pd-F-c_170, G=-1067.890928 a.u., freq(imag)=i106.78
C        3.135345   -1.525566    0.158023
C        1.851842   -1.027803    0.046748
C        1.585418    0.336146    0.022714
C        2.665639    1.271039    0.112296
C        3.978310    0.776157    0.227823
C        4.199007   -0.597353    0.250131
H        4.820221    1.460489    0.298196
H        5.211849   -0.980198    0.338892
C        0.681144    2.321167   -0.069458
H       -0.112837    3.054101   -0.147452
N        0.382909    0.977156   -0.086395
C        2.038929    2.555294    0.049627
H        2.523693    3.522115    0.085583
H        3.324201   -2.593581    0.173841
Cl       0.416815   -2.108139   -0.083905
Pd      -1.297653   -0.268659   -0.222085
C       -3.528512    0.293551   -0.135097
C       -2.648564    1.367288   -0.339884
H       -4.042343   -0.102892   -1.007625
H       -2.479130   -1.314001   -0.362443
H       -2.392208    2.020350    0.490960
H       -2.512502    1.779663   -1.336462
C       -4.179797    0.008593    1.196394
H       -3.561714    0.352652    2.029993
H       -5.139361    0.542788    1.236612
H       -4.386646   -1.055985    1.331062

26
Pd-F-c_171, G=-707.517458 a.u., freq(imag)=i77.85
C        2.912936   -1.769199    0.147818
C        1.689859   -1.158780    0.005469
C        1.538921    0.218489    0.010257
C        2.675284    1.064620    0.163269
C        3.940751    0.458073    0.314757
C        4.044876   -0.928840    0.308108
H        4.834095    1.066124    0.433275
H        5.019313   -1.394668    0.425072
C        0.774022    2.259654   -0.075990
H        0.037784    3.049138   -0.171195
N        0.384613    0.941763   -0.137227
C        2.140877    2.391895    0.104826
H        2.688541    3.322168    0.181003
H        3.002698   -2.849967    0.136550
F        0.506615   -1.895541   -0.167165
Pd      -1.256238   -0.337884   -0.319853
C       -3.451544    0.091551    0.042242
C       -2.683326    1.207964   -0.340708
H       -4.082933   -0.360458   -0.718305
H       -2.358460   -1.446548   -0.548152
H       -2.351769    1.920290    0.410800
H       -2.732422    1.577474   -1.362220
C       -3.850588   -0.187861    1.469201
H       -3.147629    0.252048    2.181693
H       -4.843035    0.249804    1.648142
H       -3.923460   -1.260601    1.666159

34
Pd-F-c_172, G=-742.194649 a.u., freq(imag)=i610.11
C        2.821458    1.551105    0.183053
C        1.609186    0.878887    0.069385
C        1.621006   -0.511159    0.003294
C        2.821342   -1.280484    0.046874
C        4.038926   -0.582375    0.162498
C        4.025132    0.809127    0.228474
H        2.861095    2.635908    0.237580
H        4.985811   -1.116284    0.200443
H        4.964454    1.348848    0.317662
C        1.000449   -2.601202   -0.140603
H        0.313304   -3.434075   -0.228208
C        0.014558    2.292448    1.248274
H       -0.993321    2.714799    1.206098
H        0.092855    1.625221    2.108546
H        0.737933    3.110867    1.364734
N        0.521756   -1.314057   -0.110132
N        0.278456    1.517284    0.010216
C        0.174842    2.403109   -1.176454
H       -0.833129    2.823978   -1.230063
H        0.901224    3.225301   -1.121131
H        0.371095    1.816368   -2.075658
C        2.383934   -2.639729   -0.048802
H        2.999548   -3.529969   -0.050826
Pd      -1.202626   -0.183046   -0.169167
C       -3.502746   -0.425023   -0.260299
C       -3.037501    0.912487   -0.248520
H       -3.822296   -0.822156   -1.223272
H       -2.210050   -1.416700   -0.314133
H       -3.141354    1.494088    0.666259
H       -3.039717    1.482103   -1.175512
C       -4.191539   -1.039718    0.942852
H       -3.764672   -0.667059    1.878038
H       -5.254753   -0.767352    0.916975
H       -4.122981   -2.131212    0.943378

28
Pd-F-c_173, G=-721.624117 a.u., freq(imag)=i424.96
C        3.819166   -1.646439    0.100793
C        2.487321   -1.979505    0.004394
C        1.334709   -1.126152   -0.043609
C        4.471774   -0.385885    0.181194
C        1.422777    0.298654    0.006519
C        3.908268    0.870707    0.182707
C        2.536433    1.199702    0.104426
H        4.496647   -2.499173    0.118415
H        2.237886   -3.036478   -0.044574
H        5.556233   -0.429635    0.249715
H        4.593743    1.714315    0.252107
C        0.587421    2.327440    0.012875
H       -0.184953    3.085884   -0.014851
C        1.960882    2.499460    0.105973
H        2.496079    3.438284    0.167851
O        0.173715   -1.674432   -0.136227
N        0.260905    1.005788   -0.046516
Pd      -1.410633   -0.264912   -0.190861
C       -3.691329   -0.033978   -0.205704
C       -2.962491    1.173416   -0.257776
H       -4.110947   -0.397378   -1.141731
H       -2.551109   -1.367115   -0.320307
H       -2.882559    1.786204    0.638159
H       -2.857529    1.698740   -1.204188
C       -4.419205   -0.480614    1.044049
H       -3.891115   -0.164354    1.947756
H       -5.417906   -0.023299    1.052061
H       -4.545784   -1.565916    1.079588

30
Pd-F-c_174, G=-722.776354 a.u., freq(imag)=i224.90
C       -2.933211    1.524976    0.146227
C       -1.676879    0.953754    0.043279
C       -1.541852   -0.433350    0.030211
C       -2.662367   -1.302336    0.119568
C       -3.944318   -0.718507    0.227424
C       -4.060232    0.664897    0.239278
H       -4.834454   -1.338841    0.298205
H       -5.044023    1.119547    0.321025
C       -0.730518   -2.458724   -0.055373
H        0.025517   -3.231764   -0.128085
N       -0.369435   -1.132773   -0.075977
O       -0.450344    1.634082   -0.056025
C       -2.102487   -2.618722    0.062376
H       -2.635037   -3.560229    0.100834
C       -0.476510    3.059308   -0.132883
H        0.559065    3.383042   -0.227308
H       -1.053430    3.381699   -1.006921
H       -0.919175    3.478943    0.777409
H       -3.074926    2.600098    0.157874
Pd       1.247977    0.171325   -0.208011
C        3.493982   -0.225153   -0.159239
C        2.681419   -1.361905   -0.344140
H        3.979282    0.184802   -1.041868
H        2.391336    1.274731   -0.337705
H        2.495078   -2.031531    0.492426
H        2.569004   -1.793959   -1.335391
C        4.164505    0.088325    1.157827
H        3.574892   -0.271736    2.005155
H        5.141416   -0.414364    1.181137
H        4.338098    1.159980    1.284445

30
Pd-F-c_175, G=-722.756805 a.u., freq(imag)=i208.52
C        2.923022   -0.940756    0.139986
C        1.684935   -0.334564   -0.019084
C        1.375824    1.036288    0.032780
C        2.518212    1.829764    0.310682
C        3.791933    1.253589    0.487163
C        4.035372   -0.116047    0.409680
H        2.416199    2.907040    0.383775
H        4.624343    1.922114    0.695924
H        5.029526   -0.525748    0.554779
C       -0.170922    2.852136   -0.183395
H       -1.201205    3.048866   -0.490709
H       -0.027387    3.299736    0.816871
H        0.485919    3.401713   -0.878069
C        1.349084   -2.514115   -0.270185
H        0.714105   -3.365821   -0.456302
N        0.092399    1.429944   -0.212345
O        0.705531   -1.284903   -0.269264
C        2.672466   -2.360497   -0.028719
H        3.396334   -3.162587    0.025291
Pd      -1.255971   -0.173896   -0.334440
C       -3.476824   -0.326987    0.124186
C       -2.996868    0.979051   -0.105899
H       -4.039430   -0.796105   -0.679309
H       -2.138884   -1.468615   -0.619979
H       -2.811524    1.638397    0.738697
H       -3.193146    1.467372   -1.057727
C       -3.749539   -0.870731    1.505438
H       -3.117243   -0.393928    2.259304
H       -4.800286   -0.674584    1.762438
H       -3.593851   -1.951827    1.553993

34
Pd-F-c_176, G=-1028.841191 a.u., freq(imag)=i505.68
C        3.072829    1.304134    0.189650
C        1.791204    0.758041    0.076926
C        1.669278   -0.637757    0.003576
C        2.799080   -1.514174    0.039361
C        4.073186   -0.932287    0.153566
C        4.198076    0.456401    0.226999
H        3.214151    2.381173    0.249288
H        4.964389   -1.555543    0.185050
H        5.187146    0.898734    0.315205
C        0.880042   -2.677097   -0.147399
H        0.124084   -3.447016   -0.236384
C        0.076335    2.686470    1.495533
H       -0.859327    3.255329    1.476921
H        0.090435    2.063709    2.394250
H        0.917936    3.386355    1.536527
N        0.506137   -1.352775   -0.109976
C        0.269963    2.813708   -1.384157
H       -0.663525    3.383537   -1.441234
H        1.105108    3.509741   -1.250437
H        0.408055    2.271988   -2.323941
C        2.252735   -2.832202   -0.060543
H        2.793432   -3.769746   -0.068169
P        0.189020    1.597014    0.005690
Pd      -1.278930   -0.294889   -0.178823
C       -3.576625   -0.571319   -0.248576
C       -3.150706    0.773315   -0.272036
H       -3.872136   -1.011565   -1.198642
H       -2.163604   -1.640459   -0.314564
H       -3.254171    1.375374    0.628417
H       -3.158720    1.320446   -1.211473
C       -4.219741   -1.184376    0.977765
H       -3.784821   -0.784004    1.897867
H       -5.291513   -0.943364    0.973188
H       -4.118330   -2.272717    0.994474

28
Pd-F-c_177, G=-1044.608561 a.u., freq(imag)=i590.12
C        4.076758   -1.346078    0.138941
C        2.771885   -1.794842    0.056280
C        1.550365   -1.068529   -0.006593
C        4.605405   -0.035472    0.186037
C        1.474753    0.346785    0.006881
C        3.915419    1.158834    0.159484
C        2.522493    1.349739    0.079705
H        4.824103   -2.137222    0.173291
H        2.648147   -2.874757    0.035233
H        5.688846    0.032207    0.250744
H        4.511674    2.068996    0.205263
C        0.497864    2.316331   -0.028398
H       -0.330776    3.011435   -0.069896
C        1.852512    2.597981    0.054339
H        2.315181    3.575517    0.092334
N        0.267715    0.974312   -0.056509
S        0.085832   -1.999462   -0.105367
Pd      -1.472724   -0.189767   -0.171050
C       -3.764910    0.162086   -0.214978
C       -2.980713    1.338483   -0.243320
H       -4.195946   -0.159838   -1.162006
H       -2.757829   -1.152324   -0.274352
H       -2.890659    1.936165    0.661709
H       -2.840070    1.866491   -1.183319
C       -4.552412   -0.238265    1.017399
H       -4.017861    0.030282    1.932790
H       -5.513313    0.292852    1.011535
H       -4.760025   -1.311648    1.041738

30
Pd-F-c_178, G=-1045.780574 a.u., freq(imag)=i519.18
C       -3.090886   -1.317105   -0.538178
C       -1.799149   -0.856367   -0.298019
C       -1.587918    0.502109   -0.045288
C       -2.670749    1.435975   -0.007555
C       -3.970491    0.950437   -0.236014
C       -4.167195   -0.405459   -0.496459
H       -4.823446    1.625183   -0.216881
H       -5.172574   -0.775151   -0.679828
C       -0.699093    2.453193    0.378675
H        0.090184    3.166577    0.583781
N       -0.394316    1.124711    0.188179
C       -2.057566    2.697657    0.273770
H       -2.547673    3.656334    0.383575
H       -3.272134   -2.365865   -0.757241
S       -0.333368   -1.896007   -0.322887
C       -0.456699   -2.750342    1.303550
H        0.451478   -3.344363    1.432525
H       -0.547358   -2.018792    2.107671
H       -1.328875   -3.407605    1.288836
Pd       1.288592   -0.104353    0.083472
C        3.566445    0.311198    0.141012
C        2.735796    1.421464    0.408649
H        4.035542   -0.168966    0.998031
H        2.559092   -1.090609    0.016639
H        2.576897    2.169035   -0.365548
H        2.592862    1.755213    1.433273
C        4.309357    0.164885   -1.170210
H        3.732973    0.578037   -2.002436
H        5.256048    0.717154   -1.101046
H        4.544732   -0.878684   -1.395717

34
Pd-F-c_179, G=-762.441088 a.u., freq(imag)=i38.66
C        2.956548   -1.040231    0.114225
C        1.709462   -0.413702    0.035196
C        1.490249    0.953525    0.070496
C        2.637249    1.742491    0.202015
C        3.911677    1.152574    0.287699
C        4.092631   -0.229227    0.245557
H        2.555123    2.824146    0.238613
H        4.777104    1.799657    0.388454
H        5.085976   -0.660763    0.311393
C       -0.015486    2.363269   -1.212685
H       -1.050567    2.702902   -1.289958
H        0.635050    3.241587   -1.124566
H        0.251978    1.810692   -2.115459
C        1.347212   -2.608159   -0.097123
H        0.685044   -3.453537   -0.194111
N        0.119187    1.467913   -0.027004
C       -0.238274    2.206640    1.218136
H        0.414506    3.075384    1.366318
H       -1.270215    2.557962    1.145815
H       -0.141917    1.538588    2.076355
O        0.711516   -1.358211   -0.092057
C        2.682633   -2.461659    0.025643
H        3.402528   -3.267902    0.051030
Pd      -1.244224   -0.384395   -0.274781
C       -3.591819   -0.439117   -0.010897
C       -3.069409    0.701774   -0.620488
H       -3.995231   -1.214398   -0.658729
H       -1.994883   -1.719876   -0.489666
H       -2.980162    1.619633   -0.043489
H       -3.126654    0.811546   -1.701556
C       -3.960464   -0.541202    1.439738
H       -3.486808    0.233436    2.048253
H       -5.050753   -0.424598    1.519222
H       -3.715509   -1.523842    1.852443

28
Pd-F-c_180, G=-741.852374 a.u., freq(imag)=i456.93
C        3.782880   -1.799132    0.068912
C        2.434133   -2.036395   -0.017706
C        1.331324   -1.109365   -0.048008
C        4.524551   -0.580754    0.155522
C        1.566898    0.303648    0.017613
C        4.058710    0.707244    0.174846
C        2.696159    1.115258    0.111120
H        4.399790   -2.694795    0.072078
H        2.108422   -3.071566   -0.074429
H        5.602645   -0.702879    0.213126
H        4.791517    1.506528    0.245430
C        0.859152    2.411346    0.050871
H        0.075646    3.152959    0.031201
C        2.207432    2.472550    0.130696
H        2.807130    3.369642    0.196480
O        0.147326   -1.559869   -0.133873
O        0.442317    1.101670   -0.018652
Pd      -1.486377   -0.195236   -0.184228
C       -3.864868   -0.093693   -0.216447
C       -3.153972    1.122451   -0.265166
H       -4.232327   -0.487057   -1.164395
H       -2.633436   -1.243379   -0.320904
H       -3.107564    1.741145    0.630748
H       -3.051317    1.639766   -1.217975
C       -4.571872   -0.588562    1.021189
H       -4.096658   -0.227646    1.936737
H       -5.600277   -0.204617    0.991179
H       -4.630549   -1.679240    1.054784

26
Pd-F-c_181, G=-703.366466 a.u., freq(imag)=i615.89
C        1.230291    2.348756    0.065867
C        2.576666    2.240053    0.158942
C        2.904268    0.825880    0.135751
C        1.679462    0.175712    0.026524
C        4.065410    0.032663    0.192153
C        1.437607   -1.203856   -0.038232
C        2.625489   -1.965727    0.021177
C        3.886895   -1.351062    0.132553
H        5.053960    0.472046    0.277786
H        0.549426    3.185338    0.044037
H        3.266080    3.070317    0.235595
H        4.764060   -1.992885    0.173630
O        0.636535    1.096808   -0.017699
O        0.216930   -1.691925   -0.144013
H        2.543804   -3.047822   -0.022097
Pd      -1.219064   -0.175310   -0.184727
C       -3.534870   -0.016326   -0.234603
C       -2.827052    1.212506   -0.248818
H       -3.946446   -0.350410   -1.187241
H       -2.458388   -1.159487   -0.314902
H       -2.790077    1.809319    0.661480
H       -2.730115    1.760755   -1.183868
C       -4.294397   -0.487102    0.990805
H       -3.793265   -0.178405    1.912048
H       -5.296010   -0.038535    0.974159
H       -4.412410   -1.574012    1.007776

26
Pd-F-c_182, G=-1088.128234 a.u., freq(imag)=i81.42
C       -1.133690    2.414172   -0.157406
C       -2.475813    2.434462   -0.038789
C       -2.921973    1.059620    0.075224
C       -1.758034    0.285340    0.013404
C       -4.154990    0.406267    0.218382
C       -1.765016   -1.096315    0.084350
C       -2.984097   -1.747080    0.225538
C       -4.166041   -0.985116    0.291572
H       -5.080694    0.969615    0.270398
H       -0.373514    3.170564   -0.268114
H       -3.093323    3.321946   -0.032567
H       -5.110231   -1.508229    0.402131
O       -0.649977    1.094100   -0.128082
H       -3.021879   -2.829386    0.283335
Cl      -0.231897   -1.980929   -0.012026
Pd       1.338987    0.097176   -0.236904
C        3.736764    0.258390   -0.081457
C        3.179422   -0.978268   -0.430010
H        4.100620    0.887289   -0.893255
H        2.182109    1.377750   -0.405752
H        3.120842   -1.765621    0.320756
H        3.183820   -1.296492   -1.471213
C        4.205068    0.616254    1.298138
H        3.737796    0.001208    2.070989
H        5.290742    0.445123    1.329877
H        4.042783    1.672768    1.526399

26
Pd-F-c_183, G=-727.760567 a.u., freq(imag)=i290.84
C       -1.274115    2.361909   -0.112918
C       -2.616065    2.268901   -0.009290
C       -2.952090    0.859597    0.077922
C       -1.725959    0.195514    0.016705
C       -4.119496    0.087003    0.196801
C       -1.612351   -1.178458    0.065959
C       -2.748491   -1.953495    0.182133
C       -3.998194   -1.300937    0.246926
H       -5.096217    0.556047    0.248172
H       -0.579399    3.181714   -0.201817
H       -3.302178    3.104445    0.004153
H       -4.891084   -1.910443    0.338323
O       -0.682094    1.086672   -0.099446
H       -2.672155   -3.034524    0.221317
F       -0.340751   -1.720414   -0.006951
Pd       1.287627    0.007074   -0.203510
C        3.702371    0.061065   -0.175849
C        3.042869   -1.168799   -0.351869
H        4.058640    0.565097   -1.074457
H        2.290686    1.174030   -0.348539
H        2.982419   -1.864504    0.485405
H        2.973793   -1.600865   -1.349618
C        4.308810    0.508856    1.123799
H        3.840321    0.032302    1.988196
H        5.369265    0.220148    1.103028
H        4.274819    1.594560    1.243508

30
Pd-F-c_184, G=-743.024669 a.u., freq(imag)=i83.49
C        1.230294   -2.530160   -0.163119
C        2.570108   -2.454399   -0.023376
C        2.918783   -1.050764    0.092010
C        1.708339   -0.366179    0.009023
C        4.096212   -0.300133    0.250312
C        1.570778    1.013666    0.069533
C        2.740306    1.751612    0.225561
C        3.981633    1.084628    0.313734
H        5.065426   -0.781857    0.320222
H        0.528320   -3.339812   -0.282319
H        3.246756   -3.297454   -0.004183
H        4.875810    1.687425    0.435457
O        0.657905   -1.249361   -0.147603
O        0.276362    1.507071   -0.033345
H        2.715454    2.833351    0.281346
C        0.112446    2.939596   -0.057193
H        0.454958    3.371116    0.887522
H        0.667420    3.364691   -0.898116
H       -0.952941    3.122715   -0.185579
Pd      -1.278291   -0.178387   -0.232447
C       -3.675544   -0.257661   -0.097125
C       -3.065852    0.977740   -0.351080
H       -4.057251   -0.810459   -0.954654
H       -2.184211   -1.411139   -0.412263
H       -2.986525    1.702139    0.459089
H       -3.059534    1.374003   -1.365301
C       -4.181235   -0.688773    1.249121
H       -3.694156   -0.154108    2.068197
H       -5.257316   -0.466342    1.282279
H       -4.072588   -1.765200    1.404054

32
Pd-F-c_185, G=-1047.853213 a.u., freq(imag)=i487.69
C       -4.023414    1.277255    0.504756
C       -2.728294    1.667848    0.263365
C       -1.563231    0.901341   -0.082527
C       -4.635207   -0.014939    0.480510
C       -1.625546   -0.525878   -0.076736
C       -4.039714   -1.228242    0.277195
C       -2.650071   -1.466181    0.054119
H       -4.706869    2.091020    0.735992
H       -2.561591    2.738809    0.326091
H       -5.707039   -0.023913    0.658831
H       -4.670773   -2.112358    0.310766
C       -0.710918   -2.566027   -0.223164
H        0.139724   -3.218342   -0.342136
C       -2.035221   -2.765096   -0.054556
H       -2.541364   -3.718917   -0.002503
O       -0.432366   -1.214938   -0.237926
P       -0.061253    1.647276   -0.615160
C       -0.075716    3.413624   -0.050158
H        0.902468    3.833584   -0.301037
H       -0.832602    3.999852   -0.580141
H       -0.226284    3.506287    1.029993
Pd       1.560277   -0.050786   -0.219194
C        3.909168   -0.287983    0.069447
C        3.152549   -1.492403    0.023869
H        4.454145   -0.037600   -0.842990
H        2.946119    0.783053   -0.154211
H        2.963774   -2.031712    0.951047
H        3.144853   -2.080464   -0.892204
C        4.546728    0.200393    1.359110
H        3.921268   -0.024582    2.227084
H        5.506592   -0.315381    1.481467
H        4.745897    1.274913    1.336302

34
Pd-F-c_186, G=-1049.096846 a.u., freq(imag)=i444.73
C       -2.823976   -1.513634    0.105602
C       -1.729358   -0.644650    0.037352
C       -1.798201    0.744649    0.043639
C       -3.093950    1.276956    0.127041
C       -4.221030    0.440754    0.197759
C       -4.105210   -0.949517    0.188196
H       -3.237141    2.353738    0.137623
H       -5.206064    0.892199    0.261262
H       -4.988543   -1.577826    0.243444
C       -0.208658    2.801054    1.397833
H        0.691870    3.422179    1.362814
H       -1.088439    3.452498    1.401731
H       -0.192786    2.215234    2.320850
C       -0.932038   -2.724865   -0.017496
H       -0.115359   -3.427032   -0.071447
C       -0.390096    2.794637   -1.506638
H       -1.263275    3.446843   -1.403573
H        0.508083    3.414864   -1.587680
H       -0.489857    2.204459   -2.421613
O       -0.555251   -1.377536   -0.038770
C       -2.272227   -2.852459    0.067837
H       -2.816113   -3.786253    0.100656
P       -0.224180    1.670050   -0.056618
Pd       1.341502   -0.143785   -0.156231
C        3.701070   -0.425406   -0.259501
C        2.909417   -1.610857   -0.273396
H        4.111135   -0.121938   -1.225049
H        2.754382    0.663120   -0.253481
H        2.851746   -2.216781    0.629990
H        2.743636   -2.129079   -1.216275
C        4.547684   -0.054030    0.946997
H        4.055367   -0.328765    1.883752
H        5.494375   -0.603027    0.881410
H        4.782040    1.013408    0.970275

28
Pd-F-c_187, G=-1064.829107 a.u., freq(imag)=i547.17
C        4.068280   -1.474075    0.115062
C        2.746513   -1.853107    0.037301
C        1.545705   -1.072282   -0.013263
C        4.668691   -0.185280    0.169984
C        1.606111    0.346351    0.015337
C        4.049609    1.038430    0.158021
C        2.651978    1.281061    0.087252
H        4.773457   -2.301432    0.138237
H        2.566467   -2.924377    0.008370
H        5.753657   -0.178230    0.228350
H        4.680676    1.921744    0.207136
C        0.702663    2.389725    0.001523
H       -0.150275    3.049331   -0.033583
C        2.036988    2.583070    0.076331
H        2.549394    3.533952    0.119694
O        0.414747    1.044437   -0.036335
S        0.064831   -1.929916   -0.108514
Pd      -1.535248   -0.137472   -0.164759
C       -3.904703    0.099279   -0.225498
C       -3.141318    1.292199   -0.243064
H       -4.299574   -0.234427   -1.186377
H       -2.848868   -1.029154   -0.270443
H       -3.082428    1.891382    0.664920
H       -3.003174    1.819583   -1.185436
C       -4.689223   -0.341621    0.992966
H       -4.197473   -0.041241    1.921802
H       -5.674257    0.139801    0.951341
H       -4.849231   -1.422581    1.010076

26
Pd-F-c_188, G=-1026.360992 a.u., freq(imag)=i131.03
C       -1.207430    2.402777   -0.144713
C       -2.553557    2.366596   -0.028098
C       -2.939418    0.973034    0.077587
C       -1.747741    0.247308    0.014296
C       -4.139864    0.257481    0.216101
C       -1.605322   -1.135400    0.070570
C       -2.826495   -1.818372    0.208791
C       -4.052697   -1.133118    0.279092
H       -5.097836    0.764906    0.271668
H       -0.482585    3.194231   -0.248833
H       -3.206565    3.228700   -0.018008
H       -4.963913   -1.715955    0.386143
O       -0.674800    1.119324   -0.122012
H       -2.814458   -2.902952    0.261098
S       -0.020928   -1.913209   -0.032819
Pd       1.293571    0.132091   -0.220510
C        3.571064    0.213075   -0.128294
C        3.038574   -1.071021   -0.343098
H        3.960458    0.741417   -0.994973
H        2.117209    1.491682   -0.383167
H        2.986828   -1.779014    0.480224
H        3.031129   -1.498589   -1.342092
C        4.111915    0.657733    1.209357
H        3.602275    0.156540    2.036647
H        5.179581    0.400868    1.258687
H        4.022700    1.738156    1.347706

30
Pd-F-c_189, G=-1066.019816 a.u., freq(imag)=i44.05
C       -1.203322   -2.467816    0.648544
C       -2.524655   -2.489730    0.381778
C       -2.899304   -1.156102   -0.045855
C       -1.724664   -0.398843    0.001929
C       -4.078300   -0.520036   -0.462500
C       -1.634698    0.944540   -0.336651
C       -2.817909    1.556748   -0.763419
C       -4.019217    0.827944   -0.815178
H       -5.015542   -1.064436   -0.516582
H       -0.489280   -3.199618    0.990703
H       -3.171042   -3.351339    0.475595
H       -4.920710    1.331935   -1.148354
O       -0.672575   -1.186616    0.428123
H       -2.805491    2.600402   -1.061993
S       -0.056672    1.794426   -0.256438
C       -0.193196    2.697433    1.345353
H        0.757196    3.214952    1.496843
H       -0.996959    3.431581    1.265317
H       -0.383489    2.007421    2.168404
Pd       1.341106   -0.266151    0.266171
C        3.628146   -0.467887   -0.257276
C        3.220513    0.788546    0.198178
H        4.095628   -1.134901    0.464124
H        2.081721   -1.579358    0.639454
H        3.076604    1.596110   -0.516592
H        3.416187    1.078216    1.228685
C        3.800795   -0.833596   -1.701877
H        3.257804   -0.161676   -2.371464
H        4.872334   -0.766205   -1.939084
H        3.496393   -1.865219   -1.899052

32
Pd-F-c_190, G=-757.469943 a.u., freq(imag)=i35.97
C        1.405287    2.771725    0.201194
C        0.229795    3.438536    0.140608
C       -0.274395    1.237421   -0.065287
H        0.020588    4.495634    0.197454
N       -0.776891    2.488414   -0.019343
N        1.083869    1.420879    0.074537
C       -2.195527    2.833690   -0.137716
H       -2.778236    2.261632    0.586042
H       -2.315940    3.896374    0.076424
H       -2.551965    2.632050   -1.150523
H        2.409634    3.141342    0.323177
C        1.970731    0.321660    0.083761
C        3.348710    0.468750    0.224665
N        1.382452   -0.883389   -0.055124
C        4.140130   -0.677705    0.220013
H        3.798513    1.447595    0.334703
C        2.156442   -1.987668   -0.059199
C        3.538037   -1.927140    0.075921
H        5.216540   -0.590086    0.327870
H        1.634766   -2.928361   -0.174488
H        4.120929   -2.841052    0.067081
Pd      -0.728243   -0.856456   -0.275323
C       -2.896167   -1.652172    0.147442
C       -2.860328   -0.698388   -0.852558
H       -2.873752   -2.698355   -0.144071
H       -0.754594   -2.421984   -0.439783
H       -3.172834    0.318639   -0.645931
H       -2.841823   -0.998456   -1.897630
C       -3.253728   -1.381337    1.579902
H       -3.203982   -0.317155    1.827969
H       -4.281060   -1.729621    1.756868
H       -2.607522   -1.936781    2.266697

34
Pd-F-c_191, G=-833.679756 a.u., freq(imag)=i68.21
C       -2.291449    1.759652    0.061156
C       -1.593413    2.939282    0.056878
C       -0.029062    1.278808   -0.018561
H       -1.939852    3.960438    0.083250
N       -0.242519    2.616441    0.008534
N       -1.299175    0.768717    0.014643
C        0.822109    3.623511   -0.013047
H        1.399727    3.535780   -0.935546
H        0.370415    4.615022    0.030975
H        1.475438    3.492869    0.852258
C       -1.591281   -0.585859    0.002702
C       -2.938907   -0.987603    0.037762
N       -0.538724   -1.419376   -0.043908
C       -3.165444   -2.375669    0.021102
C       -0.785766   -2.741890   -0.059651
C       -2.086306   -3.250652   -0.027913
H       -4.183199   -2.754114    0.046221
H        0.080244   -3.389806   -0.098138
H       -2.237313   -4.324185   -0.042263
C       -3.973600    0.027140    0.086973
H       -5.008955   -0.296644    0.114499
C       -3.664721    1.351224    0.098345
H       -4.437384    2.111075    0.134769
Pd       1.346498   -0.407385   -0.089307
C        3.626415   -0.160189    0.525498
C        3.203819    0.759825   -0.416614
H        3.487583    0.093327    1.576836
H        2.076318   -1.787743   -0.172483
H        3.474936    0.634983   -1.463333
H        2.904384    1.753906   -0.109121
C        4.574351   -1.296373    0.253183
H        4.585049   -1.582349   -0.801487
H        5.583102   -0.955280    0.527033
H        4.353047   -2.175298    0.862884

30
Pd-F-c_192, G=-718.947147 a.u., freq(imag)=i370.22
C        2.849062    1.508620    0.216434
C        1.974788   -0.854677    0.063999
C        3.057966   -1.715497    0.142290
C        2.221702    2.716656    0.181163
C        0.625173    1.121381   -0.014732
H        2.616452    3.719034    0.241575
N        0.865310    2.461141    0.034592
N        1.859640    0.551693    0.094889
C       -0.158549    3.494021    0.007887
H       -0.464633    3.770612    1.022919
H        0.231502    4.379450   -0.501085
H       -1.023328    3.120294   -0.538245
C        1.117284   -2.857669   -0.079458
H        0.343553   -3.606504   -0.176466
C        2.492877   -3.016209    0.048377
H        3.032296   -3.954591    0.071623
H        3.892875    1.253737    0.305588
H        4.103425   -1.456529    0.250076
N        0.799199   -1.526503   -0.069930
Pd      -0.894985   -0.330979   -0.185613
C       -3.194904   -0.378190   -0.262913
C       -2.648496    0.918158   -0.310262
H       -3.526755   -0.810362   -1.204223
H       -1.862904   -1.609059   -0.318981
H       -2.693672    1.543020    0.579064
H       -2.606122    1.442495   -1.261924
C       -3.888067   -0.911811    0.972735
H       -3.424052   -0.529357    1.886278
H       -4.937456   -0.586071    0.959891
H       -3.873904   -2.004139    1.012126

32
Pd-F-c_193, G=-795.154655 a.u., freq(imag)=i402.02
C        2.569295    1.291854    0.129933
C        1.505938   -0.867467    0.000677
C        2.714662   -1.557888    0.066152
C        3.900282   -0.762680    0.169573
C        3.835579    0.617669    0.200644
C        2.054861    2.578904    0.123443
C        0.256602    1.171247   -0.035197
H        4.876093   -1.239280    0.224721
H        4.739162    1.212290    0.278344
H        2.543506    3.538541    0.179204
N        0.668639    2.468107    0.022394
N        1.430802    0.493029    0.031952
C       -0.223732    3.616178   -0.008943
H       -0.157454    4.178473    0.928308
H        0.038455    4.277441   -0.840953
H       -1.243241    3.256702   -0.142770
C        0.908535   -2.921259   -0.101094
H        0.232145   -3.762274   -0.173544
C        2.294020   -2.932587   -0.002913
H        2.922030   -3.813857    0.016131
N        0.410684   -1.622940   -0.099050
Pd      -1.294041   -0.330478   -0.182373
C       -3.591291   -0.316374   -0.226856
C       -2.999678    0.961316   -0.276751
H       -3.947465   -0.733259   -1.166360
H       -2.294146   -1.573838   -0.307050
H       -3.009102    1.582082    0.616685
H       -2.942526    1.488875   -1.225567
C       -4.286561   -0.831345    1.015399
H       -3.802318   -0.464133    1.924570
H       -5.325910   -0.474921    1.013102
H       -4.305292   -1.923645    1.052896

29
Pd-F-c_194, G=-701.750026 a.u., freq(imag)=i506.21
C        1.505894    1.282191    0.084540
C        2.196191    2.502579    0.191746
C        1.222762    3.511605    0.158602
C       -0.018571    2.867405    0.032713
N        0.150111    1.528882   -0.011574
H        3.267249    2.635310    0.281554
H        1.387152    4.580036    0.217492
H       -1.005714    3.308643   -0.027001
C        1.943241   -0.080394    0.057540
C        3.295526   -0.482848    0.144668
N        0.962745   -1.031706   -0.062335
C        3.622681   -1.824923    0.108158
H        4.063098    0.277609    0.239561
C        1.295740   -2.335616   -0.097119
C        2.604563   -2.783918   -0.015970
H        4.662601   -2.133575    0.175038
H        0.468070   -3.029259   -0.194127
H        2.820489   -3.846130   -0.048732
Pd      -0.995495   -0.199261   -0.174025
C       -3.251132   -0.659491   -0.271960
C       -2.905563    0.710814   -0.292735
H       -3.518572   -1.113189   -1.224610
H       -1.807030   -1.583780   -0.311728
H       -3.040130    1.307100    0.607417
H       -2.925798    1.256736   -1.232706
C       -3.878900   -1.305005    0.946294
H       -3.486669   -0.873387    1.871228
H       -4.962589   -1.128989    0.918897
H       -3.713974   -2.385729    0.971378

29
Pd-F-c_195, G=-721.988250 a.u., freq(imag)=i50.06
C       -0.908457    2.958436   -0.069561
C       -2.224158    3.165219    0.187276
C       -2.835515    1.876701    0.308309
C       -1.858380    0.940942    0.118670
O       -0.660480    1.601608   -0.116890
H       -0.055454    3.595083   -0.240568
H       -2.712699    4.124658    0.280031
H       -3.878774    1.682333    0.512930
C       -1.810075   -0.510810    0.099051
C       -2.978864   -1.269297    0.261860
N       -0.601416   -1.105246   -0.090756
C       -2.903725   -2.655191    0.224466
H       -3.929600   -0.769739    0.410324
C       -0.546798   -2.448978   -0.133512
C       -1.662525   -3.261952    0.018871
H       -3.800345   -3.254266    0.348715
H        0.431313   -2.885025   -0.299496
H       -1.557043   -4.340149   -0.024543
Pd       1.104097    0.307744   -0.319383
C        3.375148   -0.124372    0.095476
C        2.695492   -1.098363   -0.637482
H        3.979962    0.591240   -0.456805
H        2.105171    1.463069   -0.550079
H        2.380192   -2.010987   -0.136948
H        2.818493   -1.153067   -1.717073
C        3.621379   -0.184677    1.573855
H        2.952616   -0.884145    2.082226
H        4.657170   -0.518654    1.730618
H        3.533179    0.801332    2.039041

31
Pd-F-c_196, G=-798.176880 a.u., freq(imag)=i48.14
C        3.950406   -0.873672    0.235802
C        2.651805   -1.392679    0.106003
C        1.464109   -0.647655    0.000327
C        4.345215    0.463645    0.281939
C        1.206935    0.714787   -0.013325
C        3.577465    1.637573    0.212129
C        2.194896    1.783774    0.080475
H        4.747663   -1.609535    0.306952
H        5.415079    0.622370    0.385612
H        4.142241    2.565968    0.267987
O        0.393060   -1.503091   -0.114110
N       -0.039823    1.221436   -0.130761
C        0.104124    2.587872   -0.120489
H       -0.764995    3.227130   -0.208146
C        0.897031   -2.802135   -0.082330
C        2.237985   -2.781901    0.049109
H        2.886038   -3.645699    0.100587
H        0.157525   -3.582743   -0.166309
C        1.426071    2.976182    0.006387
H        1.802901    3.989000    0.041049
Pd      -1.573182   -0.311446   -0.290336
C       -3.855687   -0.034531    0.107804
C       -3.225841    1.011288   -0.575654
H       -4.419703   -0.751419   -0.484211
H       -2.510241   -1.539010   -0.468103
H       -2.958204    1.917850   -0.037776
H       -3.337924    1.101705   -1.653954
C       -4.134034   -0.038633    1.582926
H       -3.500524    0.665006    2.129205
H       -5.183595    0.253924    1.729978
H       -4.018490   -1.036840    2.014163

27
Pd-F-c_197, G=-683.470161 a.u., freq(imag)=i115.93
C        1.521323   -2.591549   -0.070315
C        2.864832   -2.555141    0.099882
C        3.253046   -1.177500    0.208034
C        2.119272   -0.417796    0.097576
O        1.038823   -1.289506   -0.076316
H        0.780489   -3.362950   -0.197799
H        3.519566   -3.414796    0.144934
H        4.253236   -0.795431    0.351163
C        1.762215    0.969981    0.109619
C        2.543624    2.123234    0.234194
N        0.431109    1.323829   -0.027767
C        1.654481    3.214905    0.169919
H        3.619201    2.158449    0.353693
C        0.375147    2.682044    0.008935
H        1.908678    4.265535    0.230896
H       -0.568927    3.203816   -0.084191
Pd      -0.903230   -0.271006   -0.222137
C       -3.189119   -0.279195   -0.206802
C       -2.594761    0.984876   -0.359256
H       -3.565498   -0.764187   -1.104167
H       -1.783510   -1.583112   -0.396341
H       -2.535980    1.660068    0.491258
H       -2.537489    1.446444   -1.341906
C       -3.800818   -0.743036    1.093443
H       -3.306992   -0.288171    1.956334
H       -4.858616   -0.445261    1.107296
H       -3.759396   -1.829841    1.200640

33
Pd-F-s_001, G=-774.649932 a.u., freq(imag)=i487.96
C        2.579189   -2.650494    0.081673
C        3.056346   -1.378349    0.147572
C        0.772436   -1.293483   -0.038484
N        1.195617   -2.577639   -0.030733
H        3.107069   -3.591374    0.105252
H        4.061152   -0.998799    0.237859
C        2.844916    1.734684    0.186690
C        2.204962    2.933940    0.151366
H        3.891010    1.488038    0.268529
H        2.603507    3.935691    0.198910
N        1.830949    0.797948    0.089339
N        1.927795   -0.580150    0.071648
N        0.843688    2.679515    0.034403
C        0.586980    1.351223   -0.005669
C        0.324732   -3.750379   -0.128045
H        0.589660   -4.335284   -1.012465
H        0.432533   -4.366964    0.767951
H       -0.703891   -3.403216   -0.213193
C       -0.169833    3.733295   -0.030235
H        0.041462    4.397853   -0.871790
H       -1.141881    3.266287   -0.170832
H       -0.169765    4.307741    0.899877
Pd      -0.922431   -0.123228   -0.155337
C       -2.744250    1.057326   -0.299804
C       -3.293503   -0.238741   -0.280865
H       -2.678447    1.589344   -1.245907
H       -2.821570    1.669230    0.596745
H       -1.967312   -1.352640   -0.276464
H       -3.583319   -0.664845   -1.239800
C       -4.019154   -0.790415    0.926293
H       -3.592445   -0.415867    1.860772
H       -5.065580   -0.463020    0.874446
H       -4.013630   -1.883035    0.950045

35
Pd-F-s_002, G=-850.853786 a.u., freq(imag)=i519.54
C        2.239083   -2.680203    0.032946
C        2.674749   -1.374522    0.082118
C        0.358396   -1.387376   -0.066127
N        0.849728   -2.658256   -0.055723
H        2.794819   -3.604777    0.053007
C        2.610354    1.454070    0.116392
C        2.119324    2.740245    0.098711
H        2.634415    3.687379    0.141505
N        1.455487    0.691947    0.035113
N        1.488732   -0.660434    0.018674
N        0.732575    2.658335    0.008758
C        0.291075    1.368273   -0.032923
C        0.022124   -3.863680   -0.129198
H        0.292546   -4.446737   -1.013213
H        0.165664   -4.468971    0.769527
H       -1.019872   -3.554183   -0.199940
C       -0.142606    3.830690   -0.034661
H        0.109212    4.451783   -0.898124
H       -1.170996    3.484478   -0.123180
H       -0.030653    4.414684    0.882607
C        3.869444    0.748583    0.186804
H        4.786377    1.322464    0.252121
C        3.900854   -0.615418    0.170332
H        4.843059   -1.148227    0.222292
Pd      -1.299301   -0.093196   -0.157555
C       -3.048357    1.177317   -0.278373
C       -3.669142   -0.086757   -0.241740
H       -2.963239    1.699479   -1.228362
H       -3.070449    1.797959    0.615216
H       -2.405707   -1.259361   -0.260692
H       -4.000704   -0.499245   -1.193245
C       -4.401827   -0.591700    0.981717
H       -3.940568   -0.232938    1.905860
H       -5.431071   -0.212066    0.944409
H       -4.451453   -1.682979    1.014002

17
Pd-F-s_003, G=-1242.702687 a.u., freq(imag)=i49.83
C        2.787398    0.818011    0.342121
H        3.642582    1.459191    0.521790
C        2.902587   -0.501500    0.274511
H        3.854588   -1.005480    0.395131
Cl       1.588023   -1.626258   -0.014463
Cl       1.297945    1.719447    0.156616
Pd      -0.442378   -0.170574   -0.240359
C       -2.174230    1.086061   -0.554588
C       -2.872487   -0.070977   -0.200212
H       -2.089234    1.365433   -1.603366
H       -2.061414    1.885470    0.177019
H       -1.369185   -1.364147   -0.520554
H       -3.252606   -0.692382   -1.010648
C       -3.419638   -0.351723    1.165738
H       -2.944357    0.253342    1.941615
H       -4.491961   -0.108325    1.144969
H       -3.342259   -1.410159    1.428557

23
Pd-F-s_004, G=-1396.320199 a.u., freq(imag)=i49.66
C        3.176657    1.472072    0.210153
C        2.010961    0.723453    0.053050
C        2.070815   -0.669258    0.016567
C        3.293617   -1.327516    0.136877
C        4.459193   -0.578385    0.293918
C        4.400805    0.815380    0.330300
H        3.120314    2.554998    0.237185
H        3.327753   -2.411395    0.107205
H        5.410756   -1.091163    0.387761
H        5.306705    1.399838    0.452756
Cl       0.632338   -1.694227   -0.188387
Cl       0.490025    1.624862   -0.099219
Pd      -1.337064   -0.175356   -0.246698
C       -3.032396    1.154119   -0.413817
C       -3.740853    0.020842   -0.006513
H       -3.023554    1.436803   -1.465010
H       -2.828276    1.943813    0.308341
H       -2.342098   -1.333767   -0.384978
H       -4.212396   -0.579072   -0.784225
C       -4.191621   -0.239092    1.399748
H       -3.624388    0.337604    2.134412
H       -5.247856    0.059075    1.466538
H       -4.145231   -1.300839    1.655704

17
Pd-F-s_005, G=-521.962035 a.u., freq(imag)=i167.35
C        2.817920    0.731785    0.422933
H        3.614986    1.418252    0.671769
C        2.927580   -0.570811    0.224381
H        3.830552   -1.162518    0.278248
F        1.811843   -1.308095   -0.088890
F        1.590095    1.335636    0.314286
Pd      -0.190689   -0.125338   -0.233116
C       -1.862404    1.167326   -0.421807
C       -2.600205   -0.014356   -0.235788
H       -1.761555    1.584500   -1.422947
H       -1.751634    1.863568    0.410108
H       -1.182381   -1.218745   -0.644843
H       -2.991877   -0.500710   -1.129492
C       -3.193810   -0.448142    1.069599
H       -2.713281    0.025092    1.929109
H       -4.253069   -0.151994    1.057719
H       -3.171978   -1.534581    1.189208

23
Pd-F-s_006, G=-675.587012 a.u., freq(imag)=i169.23
C        3.027026    1.463272    0.216282
C        1.887908    0.694327    0.066383
C        1.954544   -0.687793   -0.010274
C        3.161323   -1.358225    0.059844
C        4.323041   -0.593703    0.212040
C        4.256668    0.800063    0.289300
H        2.948079    2.543643    0.272902
H        3.184619   -2.440863   -0.003513
H        5.282857   -1.095838    0.269644
H        5.164985    1.381300    0.406932
F        0.644607    1.295112   -0.012723
F        0.773563   -1.393778   -0.162161
Pd      -1.172890   -0.161262   -0.252414
C       -2.818650    1.164180   -0.420891
C       -3.563796    0.022391   -0.080360
H       -2.787761    1.495140   -1.458112
H       -2.627239    1.922846    0.338450
H       -2.224453   -1.258059   -0.461623
H       -4.037349   -0.522766   -0.897006
C       -4.066412   -0.281188    1.299122
H       -3.505008    0.243647    2.075691
H       -5.113810    0.050996    1.343841
H       -4.065399   -1.353957    1.509110

25
Pd-F-s_007, G=-511.612604 a.u., freq(imag)=i327.76
N        1.298745    1.386753    0.114543
C        2.453107    0.842978    0.236369
H        3.362152    1.432912    0.374469
C        2.551222   -0.626646    0.187100
H        3.529118   -1.101937    0.288866
N        1.478582   -1.310206    0.024434
C        1.166278    2.837449    0.157518
H        0.706607    3.176197   -0.776347
H        0.493794    3.104910    0.978781
H        2.130769    3.338248    0.295046
C        1.532223   -2.766986   -0.032098
H        0.897174   -3.170026    0.762627
H        1.116507   -3.093367   -0.990225
H        2.554089   -3.145073    0.079358
Pd      -0.278035   -0.104424   -0.149630
C       -2.002311    1.148771   -0.352781
C       -2.657726   -0.094308   -0.356749
H       -1.848008    1.671836   -1.294714
H       -2.049213    1.767657    0.542035
H       -1.317440   -1.276760   -0.347874
H       -2.921826   -0.512715   -1.326798
C       -3.432855   -0.622375    0.823858
H       -3.037970   -0.251848    1.773346
H       -4.468691   -0.271220    0.723898
H       -3.458393   -1.714415    0.848351

31
Pd-F-s_008, G=-740.265274 a.u., freq(imag)=i304.87
C        0.239788    2.669680   -0.018540
C        1.291906    3.576186    0.078241
C        2.588154    3.075833    0.172203
C        2.784531    1.696633    0.164935
C        1.683490    0.840162    0.064696
N        0.424808    1.341034   -0.024610
H        3.438344    3.746171    0.249527
H       -0.785772    3.011939   -0.094463
H        1.091039    4.641806    0.078877
H        3.789493    1.299771    0.236088
C        1.807798   -0.639477    0.045983
C        3.035494   -1.303032    0.131579
N        0.650810   -1.342852   -0.062682
C        3.072713   -2.695395    0.103930
H        3.959458   -0.745260    0.219162
C        0.688420   -2.685973   -0.089895
C        1.878704   -3.402920   -0.009413
H        4.022994   -3.215715    0.169859
H       -0.266341   -3.188830   -0.179056
H        1.858903   -4.486796   -0.035734
Pd      -1.110764   -0.167485   -0.173600
C       -2.853369    1.066670   -0.304417
C       -3.486606   -0.186366   -0.257623
H       -2.760125    1.579960   -1.259664
H       -2.865430    1.694268    0.585715
H       -2.140746   -1.360324   -0.297429
H       -3.798655   -0.620740   -1.205888
C       -4.194635   -0.705054    0.969358
H       -3.751875   -0.318280    1.890868
H       -5.238024   -0.365701    0.921935
H       -4.205786   -1.796904    1.010652

33
Pd-F-s_009, G=-816.486405 a.u., freq(imag)=i343.17
C        1.187174    3.484370    0.045971
C        2.437419    2.903470    0.119076
C        2.554484    1.494747    0.107543
C        1.358932    0.739882    0.020662
C        0.053010    2.657452   -0.037584
C        3.814780    0.811465    0.178224
C        1.424539   -0.697654    0.002681
C        2.683230   -1.343120    0.072700
C        3.876355   -0.549963    0.161613
C        2.695101   -2.756524    0.049895
H        3.642389   -3.285682    0.101925
C        1.503048   -3.446995   -0.038915
C        0.296836   -2.727919   -0.104505
H        4.722276    1.404046    0.244997
H        1.063090    4.561679    0.051616
H        3.332547    3.515478    0.184705
H       -0.941012    3.087005   -0.096650
H        4.833741   -1.059592    0.214981
H        1.477703   -4.530942   -0.059325
H       -0.654740   -3.241112   -0.175241
N        0.255308   -1.396049   -0.084099
N        0.130671    1.329061   -0.049340
Pd      -1.460134   -0.136336   -0.172623
C       -3.154065    1.160368   -0.283250
C       -3.831461   -0.070324   -0.223380
H       -3.057023    1.667705   -1.241243
H       -3.131416    1.790910    0.604554
H       -2.542045   -1.285670   -0.277479
H       -4.176237   -0.492596   -1.165840
C       -4.543207   -0.556468    1.015329
H       -4.071740   -0.185599    1.929112
H       -5.572459   -0.175110    0.981708
H       -4.597794   -1.646870    1.060571

31
Pd-F-s_010, G=-665.191080 a.u., freq(imag)=i321.27
C        3.040720   -1.414810    0.083648
C        1.740518   -0.766887    0.008632
C        4.169811   -0.673360    0.184035
C        1.702541    0.739577    0.046306
C        2.960771    1.456236    0.155679
C        4.130910    0.776262    0.221043
H        5.135414   -1.166494    0.239696
H        5.068490    1.317542    0.304030
N        0.529563    1.300688   -0.022972
N        0.589527   -1.367603   -0.090967
H        3.106052   -2.494470    0.060002
H        2.952646    2.538585    0.187073
C        0.433690   -2.816262   -0.145736
H       -0.204674   -3.122624    0.689190
H       -0.093396   -3.067260   -1.071707
H        1.371234   -3.372318   -0.104095
C        0.407121    2.758929   -0.000051
H       -0.640762    3.032583   -0.106274
H        0.778388    3.167093    0.947785
H        0.969860    3.215053   -0.822945
Pd      -1.094530   -0.098777   -0.167769
C       -2.776915    1.224317   -0.262658
C       -3.480288    0.008937   -0.229417
H       -2.658574    1.745325   -1.211056
H       -2.743190    1.838723    0.636018
H       -2.195322   -1.233288   -0.288724
H       -3.819758   -0.395284   -1.181682
C       -4.206532   -0.489345    0.995020
H       -3.737566   -0.141372    1.919063
H       -5.229693   -0.091822    0.960204
H       -4.278477   -1.579374    1.019335

29
Pd-F-s_011, G=-738.975044 a.u., freq(imag)=i413.19
C        2.706441   -1.433565    0.068140
C        1.461672   -0.703570    0.001559
C        3.858029   -0.709734    0.158852
C        1.438069    0.714304    0.029302
C        2.665218    1.474292    0.125375
C        3.836624    0.780229    0.188160
C        2.187917    2.866130    0.120858
H        2.792585    3.760461    0.178208
C        0.832758    2.804710    0.029431
H        4.831528   -1.189259    0.212400
H        4.796206    1.284591    0.261093
H        0.117607    3.614345   -0.003075
N        0.362141    1.447322   -0.027997
C        0.911294   -2.813022   -0.081562
H        0.215091   -3.636684   -0.146685
N        0.408528   -1.466689   -0.085343
C        2.267547   -2.837708    0.008354
H        2.897306   -3.716138    0.030836
Pd      -1.326336   -0.107788   -0.179242
C       -3.004587    1.196588   -0.299388
C       -3.706388   -0.021960   -0.234731
H       -2.884347    1.694544   -1.259814
H       -2.962113    1.832322    0.583824
H       -2.427446   -1.223341   -0.296712
H       -4.054360   -0.442541   -1.177432
C       -4.423660   -0.495216    1.005195
H       -3.954522   -0.119693    1.918142
H       -5.450764   -0.108757    0.963139
H       -4.485616   -1.584877    1.057305

31
Pd-F-s_012, G=-777.945745 a.u., freq(imag)=i563.04
C        3.820482   -1.199715    0.125636
C        2.480305   -1.589754    0.036042
C        1.344357   -0.702736   -0.014801
C        4.364307    0.091045    0.184825
C        1.298530    0.694125    0.010743
C        3.737916    1.344945    0.171687
C        2.374914    1.649944    0.094742
H        4.546577   -2.011606    0.153256
H        5.449716    0.125027    0.251549
H        4.409803    2.200750    0.229421
C        0.364988    2.668809   -0.008349
H       -0.447651    3.383970   -0.044816
C        1.720127    2.923742    0.079366
H        2.196315    3.894179    0.126850
N        0.099984    1.319614   -0.050072
C        1.909579   -2.901950   -0.026211
H        2.448088   -3.840338   -0.013206
C        0.540610   -2.733844   -0.106614
H       -0.226113   -3.495609   -0.170009
N        0.190103   -1.403376   -0.100068
Pd      -1.485322   -0.106726   -0.173889
C       -3.143338    1.211847   -0.258412
C       -3.786670   -0.047681   -0.218555
H       -3.069529    1.746216   -1.202632
H       -3.127911    1.827141    0.639212
H       -2.608237   -1.244034   -0.280743
H       -4.175596   -0.428733   -1.161595
C       -4.517750   -0.530407    1.018331
H       -4.019857   -0.192001    1.931123
H       -5.535709   -0.118743    1.009489
H       -4.595821   -1.620676    1.051386

33
Pd-F-s_013, G=-704.076677 a.u., freq(imag)=i475.98
C        4.063780   -1.150524   -0.059832
C        2.722336   -1.505152   -0.145970
C        1.521343   -0.749831   -0.025027
C        4.653722    0.086566    0.195221
C        1.473319    0.739120    0.033696
C        3.966553    1.286454    0.370027
C        2.606047    1.562742    0.290065
H        4.755204   -1.980955   -0.199707
H        5.738098    0.118105    0.261712
H        4.586654    2.155593    0.587705
N        0.257293    1.262487   -0.128764
N        0.329040   -1.346616   -0.005172
C        0.242833   -2.800466   -0.008543
H        0.558271   -3.232991   -0.971344
H        0.867752   -3.246105    0.779151
H       -0.790857   -3.093777    0.168286
H        2.564877   -2.558712   -0.345286
H        2.365932    2.605729    0.460685
C        0.091106    2.705941   -0.151653
H        0.270947    3.163773    0.834465
H        0.772954    3.184274   -0.870077
H       -0.930015    2.946317   -0.447824
Pd      -1.323093   -0.106313   -0.162113
C       -2.999038    1.215300   -0.309896
C       -3.636733   -0.038502   -0.212204
H       -2.924913    1.704385   -1.278500
H       -2.984092    1.870379    0.559119
H       -2.437036   -1.263591   -0.217434
H       -4.017979   -0.470924   -1.135612
C       -4.363824   -0.469997    1.044591
H       -3.867784   -0.087129    1.940780
H       -5.385141   -0.066650    1.018781
H       -4.433577   -1.558319    1.127021

33
Pd-F-s_014, G=-591.348936 a.u., freq(imag)=i379.46
C        2.321356    0.803637    0.269044
H        3.200374    1.430972    0.419810
C        2.431927   -0.519027    0.221536
H        3.402294   -1.003314    0.332089
N        1.055170    1.498552    0.128305
N        1.296987   -1.401503    0.023149
C        0.800723    2.295569    1.364025
H        1.609618    3.019525    1.532891
H       -0.140275    2.837578    1.251110
H        0.732809    1.625389    2.222630
C        1.182690   -2.320040    1.196768
H        0.340168   -2.994860    1.036650
H        2.101978   -2.909757    1.313966
H        1.011937   -1.734469    2.101431
C        1.132951    2.415107   -1.046844
H        0.187915    2.953570   -1.141696
H        1.945823    3.142929   -0.918776
H        1.310877    1.832517   -1.952328
C        1.516608   -2.206352   -1.217400
H        2.440606   -2.794505   -1.134742
H        0.670601   -2.881716   -1.355120
H        1.589963   -1.537528   -2.076304
Pd      -0.455913   -0.106780   -0.162473
C       -2.203887    1.110531   -0.387163
C       -2.816644   -0.156217   -0.418611
H       -2.059184    1.651305   -1.320310
H       -2.300936    1.717862    0.511412
H       -1.476831   -1.299472   -0.381936
H       -3.055108   -0.566280   -1.398758
C       -3.613376   -0.711590    0.736432
H       -3.247556   -0.345840    1.699459
H       -4.652328   -0.376807    0.616566
H       -3.619928   -1.804257    0.748822

39
Pd-F-s_015, G=-744.954121 a.u., freq(imag)=i313.73
C        3.000155   -1.342506    0.090105
C        1.762642   -0.687649    0.026875
C        1.721617    0.711633    0.065578
C        2.920446    1.430854    0.166669
C        4.145445    0.773855    0.228280
C        4.185499   -0.620625    0.189946
H        3.042399   -2.426298    0.061077
H        2.900562    2.515280    0.197875
H        5.062651    1.348954    0.305967
H        5.134200   -1.145728    0.237362
C        0.396091    2.326262   -1.187622
H       -0.577455    2.817992   -1.228708
H        1.175007    3.096081   -1.135667
H        0.540595    1.733611   -2.092767
C        0.529371   -2.300906   -1.325262
H       -0.415789   -2.841129   -1.395605
H        0.637564   -1.647109   -2.192233
H        1.354694   -3.022283   -1.314411
N        0.436056    1.428194    0.004427
N        0.520461   -1.472815   -0.078720
C        0.360540   -2.360651    1.114983
H       -0.582480   -2.902148    1.026882
H        1.183123   -3.082083    1.183756
H        0.344512   -1.750332    2.019481
C        0.230739    2.229174    1.247631
H        1.007568    2.994287    1.363465
H       -0.740751    2.723878    1.195131
H        0.252730    1.565756    2.114119
Pd      -1.159094   -0.096677   -0.164926
C       -2.865238    1.205654   -0.296393
C       -3.537391   -0.027325   -0.258825
H       -2.758358    1.720544   -1.248853
H       -2.870496    1.832752    0.593522
H       -2.235972   -1.249896   -0.297921
H       -3.858578   -0.447208   -1.210621
C       -4.271147   -0.528160    0.960366
H       -3.823511   -0.160228    1.887348
H       -5.302136   -0.153608    0.907179
H       -4.319968   -1.619262    0.996267

17
Pd-F-s_016, G=-472.753754 a.u., freq(imag)=i46.95
C        2.791882   -0.684885    0.182219
H        3.761868   -1.194812    0.254513
C        2.684698    0.826153    0.409319
H        3.580752    1.415265    0.648893
O        1.769304   -1.302331   -0.077447
O        1.582552    1.341979    0.318145
Pd      -0.106506   -0.130154   -0.203337
C       -1.768272    1.205673   -0.368423
C       -2.515173    0.025969   -0.288426
H       -1.608528    1.678114   -1.336671
H       -1.681141    1.849355    0.506620
H       -1.060902   -1.268448   -0.590366
H       -2.848936   -0.418961   -1.225157
C       -3.179272   -0.474082    0.959871
H       -2.739014   -0.051727    1.866420
H       -4.233941   -0.166615    0.913452
H       -3.168913   -1.565246    1.022862

23
Pd-F-s_017, G=-626.357568 a.u., freq(imag)=i184.02
C        2.995796    1.495540    0.212484
C        1.751423    0.767538    0.073938
C        1.802691   -0.774725   -0.026359
C        3.089050   -1.435867    0.021269
C        4.201275   -0.671076    0.152171
C        4.154597    0.792355    0.247580
H        2.957050    2.577390    0.282485
H        3.118328   -2.517959   -0.049796
H        5.178793   -1.142963    0.189998
H        5.100539    1.316134    0.350214
O        0.634088    1.298324    0.030345
O        0.722151   -1.370992   -0.142764
Pd      -1.072161   -0.131472   -0.200339
C       -2.707178    1.224092   -0.296213
C       -3.458189    0.042798   -0.204437
H       -2.578168    1.706843   -1.263756
H       -2.599332    1.862340    0.580168
H       -2.129942   -1.247058   -0.387665
H       -3.831895   -0.383730   -1.134499
C       -4.125364   -0.428516    1.058452
H       -3.637081   -0.038985    1.955164
H       -5.159474   -0.057243    1.041432
H       -4.173922   -1.518527    1.117892

25
Pd-F-s_018, G=-665.291776 a.u., freq(imag)=i536.06
C        4.019666   -1.202207    0.083128
C        2.678781   -1.554894   -0.020232
C        1.504669   -0.764757   -0.048612
C        4.608763    0.058923    0.190550
C        1.460207    0.715849    0.031719
C        3.945165    1.286332    0.217890
C        2.584709    1.566777    0.148814
H        4.711037   -2.043489    0.078903
H        5.693178    0.087640    0.259628
H        4.584727    2.163194    0.306638
H        2.459910   -2.617648   -0.093776
H        2.302322    2.616316    0.189614
O        0.375451   -1.371988   -0.152923
O        0.294985    1.259192   -0.009957
Pd      -1.294505   -0.103839   -0.184968
C       -2.903866    1.248225   -0.229371
C       -3.584513    0.008150   -0.214384
H       -2.812707    1.803186   -1.160360
H       -2.852158    1.841810    0.681595
H       -2.425769   -1.207319   -0.340529
H       -3.991651   -0.339933   -1.162651
C       -4.308136   -0.493762    1.018071
H       -3.800778   -0.177728    1.933573
H       -5.323232   -0.075043    1.025065
H       -4.393793   -1.583861    1.028410

25
Pd-F-s_019, G=-552.502931 a.u., freq(imag)=i31.35
C        2.627630   -0.464873   -0.004008
H        3.593679   -0.956085   -0.025548
C        2.487078    0.857238    0.053271
H        3.332631    1.535150    0.083070
O        1.521057   -1.290198   -0.133419
C        1.142362    2.767226    0.558605
H        1.909198    3.403913    0.108076
H        0.155333    3.148290    0.300903
H        1.267457    2.725519    1.644393
C        1.681007   -2.633593    0.392809
H        2.590631   -3.071326   -0.027468
H        1.735419   -2.604138    1.484366
H        0.810469   -3.197429    0.063061
O        1.232542    1.438642   -0.006328
Pd      -0.352987   -0.155020   -0.234467
C       -2.077045    1.099893   -0.443996
C       -2.760984   -0.111374   -0.312265
H       -1.943101    1.538080   -1.431717
H       -2.044577    1.783335    0.403780
H       -1.275929   -1.369713   -0.442004
H       -3.061441   -0.618089   -1.228161
C       -3.428910   -0.569966    0.951974
H       -3.006864   -0.095348    1.841239
H       -4.489709   -0.290149    0.882717
H       -3.391431   -1.655928    1.068414

27
Pd-F-s_020, G=-703.715053 a.u., freq(imag)=i81.42
C        2.103392   -0.603047    0.097659
C        3.141410   -1.481784    0.204590
C        2.593489   -2.801452    0.090869
C        1.256493   -2.671363   -0.078594
O        0.924622   -1.323004   -0.078559
H        4.181144   -1.223913    0.347079
H        3.141434   -3.732136    0.131331
H        0.432017   -3.352840   -0.209626
C        1.981195    0.829014    0.120761
C        2.861907    1.863642    0.248908
O        0.696525    1.344331   -0.019967
C        2.100279    3.075505    0.185128
H        3.932026    1.777805    0.372413
C        0.801772    2.725793    0.022190
H        2.484860    4.083306    0.251961
H       -0.123184    3.269308   -0.081169
Pd      -0.972459   -0.189515   -0.233519
C       -2.687161    1.063317   -0.435734
C       -3.375632   -0.127350   -0.169638
H       -2.624666    1.430117   -1.459092
H       -2.586958    1.804056    0.357299
H       -1.945712   -1.370202   -0.409784
H       -3.763602   -0.679756   -1.024688
C       -3.944193   -0.492151    1.170927
H       -3.450060    0.034370    1.991038
H       -5.005406   -0.205115    1.165463
H       -3.905662   -1.568685    1.355483

29
Pd-F-s_021, G=-779.927338 a.u., freq(imag)=i188.07
C        1.017938   -2.808750   -0.082121
C        2.364203   -2.748124    0.026379
C        2.743803   -1.347507    0.089241
C        1.532893   -0.665578    0.009834
C        3.940051   -0.596312    0.198310
C        1.481994    0.704818    0.033499
C        2.644766    1.464470    0.137917
C        3.890713    0.795248    0.222326
C        2.169456    2.836126    0.123115
H        2.766969    3.735345    0.184928
C        0.821735    2.803229    0.015291
H        4.897385   -1.102790    0.262043
H        0.303134   -3.612046   -0.158914
H        3.023331   -3.604894    0.058193
H        4.810178    1.365264    0.304620
H        0.056638    3.561280   -0.034667
O        0.460589   -1.515254   -0.094929
O        0.352150    1.478848   -0.042865
Pd      -1.393456   -0.158172   -0.220829
C       -3.062749    1.146617   -0.388614
C       -3.802296   -0.023170   -0.150150
H       -2.984173    1.532562   -1.404030
H       -2.935132    1.866236    0.419817
H       -2.442888   -1.279104   -0.362310
H       -4.210010   -0.538465   -1.019604
C       -4.399250   -0.385436    1.179056
H       -3.883972    0.097056    2.013029
H       -5.443289   -0.041058    1.171814
H       -4.420638   -1.466001    1.341099

31
Pd-F-s_022, G=-706.116565 a.u., freq(imag)=i156.63
C        2.885415    1.468161    0.321165
C        1.747757    0.727069    0.019279
C        1.812562   -0.677066   -0.016774
C        3.012259   -1.326860    0.252983
C        4.154348   -0.576925    0.553962
C        4.091598    0.811166    0.587105
H        2.846870    2.550084    0.355711
H        3.072276   -2.408041    0.233169
H        5.086403   -1.091246    0.763066
H        4.973996    1.396770    0.822544
O        0.506980    1.301163   -0.255500
O        0.631870   -1.348222   -0.335180
C        0.692926   -2.775300   -0.557503
H       -0.296042   -3.065288   -0.905624
H        1.439990   -2.994925   -1.324444
H        0.932350   -3.291724    0.376175
C        0.453420    2.725506   -0.470966
H       -0.558363    2.942268   -0.809455
H        0.658888    3.259562    0.461217
H        1.171780    3.011369   -1.243908
Pd      -1.194730   -0.144884   -0.237415
C       -2.878317    1.154872   -0.202423
C       -3.551177   -0.031193    0.128809
H       -2.949894    1.543188   -1.217240
H       -2.666193    1.878798    0.583750
H       -2.244887   -1.282899   -0.263148
H       -4.071337   -0.548411   -0.676481
C       -3.963310   -0.399427    1.526825
H       -3.345155    0.089159    2.283945
H       -5.002214   -0.067653    1.662468
H       -3.946585   -1.479900    1.689998

27
Pd-F-s_023, G=-1160.960027 a.u., freq(imag)=i462.80
C        3.721416    0.711551    0.223279
C        2.263519    0.763589    0.114373
C        2.282880   -0.749103    0.082529
C        3.738599   -0.666407    0.194321
H        4.524514   -1.410989    0.236401
H        4.489284    1.472326    0.297018
P        0.868526   -1.632629   -0.045154
P        0.829099    1.622501    0.023693
C        1.129986   -3.454387   -0.073182
H        0.593971   -3.914582    0.762491
H        0.736510   -3.866442   -1.007470
H        2.194721   -3.688289    0.006315
C        1.094007    3.448221    0.076173
H        0.700068    3.904708   -0.837185
H        0.563587    3.874259    0.933424
H        2.159045    3.678580    0.162270
Pd      -0.924966   -0.083808   -0.165136
C       -2.692328    1.203162   -0.330320
C       -3.338857   -0.041216   -0.272724
H       -2.558763    1.695141   -1.290854
H       -2.687896    1.841842    0.550570
H       -2.019537   -1.238210   -0.302969
H       -3.647613   -0.480875   -1.220259
C       -4.059832   -0.534183    0.958160
H       -3.614260   -0.142668    1.876440
H       -5.097777   -0.180030    0.903627
H       -4.088134   -1.625074    1.012690

33
Pd-F-s_024, G=-1164.642245 a.u., freq(imag)=i584.76
C        2.494056    0.888722    0.267120
H        3.365425    1.531470    0.400488
C        2.629526   -0.443746    0.235583
H        3.612632   -0.904446    0.342806
P        0.846825    1.677831    0.087952
P        1.175675   -1.540183    0.010467
C        1.252056   -2.702656    1.437580
H        0.470350   -3.459798    1.323095
H        2.226121   -3.200686    1.487930
H        1.075533   -2.160015    2.370133
C        1.610125   -2.585504   -1.442793
H        2.571614   -3.087948   -1.293040
H        0.831217   -3.340911   -1.584535
H        1.661892   -1.967914   -2.343471
C        0.704694    2.764241    1.571524
H        1.560156    3.443786    1.647001
H       -0.211568    3.358348    1.497116
H        0.649514    2.152987    2.476413
C        1.064272    2.864663   -1.306686
H        0.152290    3.459318   -1.419541
H        1.905693    3.540990   -1.122691
H        1.238870    2.317423   -2.237039
Pd      -0.681189   -0.126390   -0.171000
C       -2.532706    1.023143   -0.395360
C       -3.053611   -0.286977   -0.411264
H       -2.422565    1.563537   -1.332327
H       -2.657987    1.629499    0.499281
H       -1.711255   -1.374792   -0.360946
H       -3.288149   -0.709147   -1.387220
C       -3.821613   -0.862739    0.757673
H       -3.448072   -0.485401    1.713659
H       -4.871104   -0.556952    0.658610
H       -3.794219   -1.955005    0.773742

39
Pd-F-s_025, G=-1318.252787 a.u., freq(imag)=i593.03
C       -3.203021   -1.348549   -0.110052
C       -1.967198   -0.686850   -0.044909
C       -1.933274    0.722846   -0.073033
C       -3.136346    1.439169   -0.165877
C       -4.357867    0.770702   -0.230067
C       -4.391280   -0.625606   -0.202081
H       -3.245868   -2.434227   -0.089120
H       -3.127362    2.525631   -0.188608
H       -5.281413    1.337170   -0.301627
H       -5.340887   -1.149736   -0.251746
C       -0.459979    2.757957    1.434838
H        0.447129    3.367201    1.497321
H       -1.323225    3.421511    1.321353
H       -0.563987    2.193150    2.365355
C       -0.587892   -2.726177    1.548100
H        0.288824   -3.375865    1.628611
H       -0.653606   -2.117905    2.454291
H       -1.486205   -3.346661    1.467473
C       -0.403940   -2.795548   -1.352231
H        0.473967   -3.445665   -1.290259
H       -1.306796   -3.414683   -1.356073
H       -0.353450   -2.231467   -2.287504
C       -0.274477    2.697040   -1.463688
H       -1.145232    3.359935   -1.490826
H        0.632880    3.308378   -1.433791
H       -0.257148    2.093400   -2.375261
P       -0.310456    1.592954    0.013142
P       -0.390541   -1.633718    0.077783
Pd       1.353379   -0.085273    0.158356
C        3.119347    1.205424    0.277541
C        3.738442   -0.061657    0.251188
H        3.029081    1.733681    1.223490
H        3.143373    1.822203   -0.618443
H        2.490657   -1.252144    0.271754
H        4.067251   -0.466140    1.207158
C        4.477072   -0.570322   -0.967207
H        4.014956   -0.222518   -1.895321
H        5.502506   -0.180544   -0.931744
H        4.536564   -1.661246   -0.989884

17
Pd-F-s_026, G=-1118.710094 a.u., freq(imag)=i302.94
C        2.733921    0.758466    0.259654
C        2.776402   -0.689700    0.168492
S        1.367052    1.669807    0.166517
S        1.465343   -1.663559   -0.043913
H        3.685082    1.272482    0.401467
H        3.753876   -1.166281    0.248060
Pd      -0.342907   -0.098194   -0.158066
C       -2.074258    1.209129   -0.324489
C       -2.776800   -0.004742   -0.340107
H       -1.886795    1.732833   -1.260624
H       -2.074109    1.815065    0.580702
H       -1.416503   -1.240366   -0.382592
H       -3.046601   -0.410194   -1.314691
C       -3.538754   -0.539190    0.842559
H       -3.131569   -0.183753    1.792556
H       -4.572075   -0.175706    0.756524
H       -3.578947   -1.630904    0.851318

23
Pd-F-s_027, G=-1272.311565 a.u., freq(imag)=i381.74
C        1.947101   -0.742037    0.003111
C        1.918711    0.748057    0.067360
C        3.168046    1.446728    0.168516
C        4.346294    0.759000    0.204732
C        4.372825   -0.681169    0.142893
C        3.219869   -1.404319    0.046005
H        3.148287    2.530273    0.214878
H        5.285448    1.298288    0.281306
H        5.330887   -1.190778    0.174309
H        3.238326   -2.487969   -0.001020
S        0.556728   -1.674808   -0.114955
S        0.491313    1.628376    0.028487
Pd      -1.222596   -0.101438   -0.167326
C       -2.939962    1.224695   -0.268651
C       -3.642927    0.009350   -0.239519
H       -2.796891    1.740435   -1.216628
H       -2.896291    1.839154    0.629475
H       -2.333515   -1.233325   -0.315344
H       -3.969155   -0.397944   -1.195691
C       -4.361143   -0.499824    0.983638
H       -3.899495   -0.145947    1.909098
H       -5.389458   -0.115542    0.946304
H       -4.420272   -1.590482    1.005281

25
Pd-F-s_028, G=-1311.249454 a.u., freq(imag)=i587.63
C        4.261583   -1.196490    0.101979
C        2.910201   -1.522464    0.015221
C        1.734669   -0.737503   -0.018261
C        4.862458    0.058445    0.183859
C        1.700518    0.721404    0.035916
C        4.203867    1.286260    0.195266
C        2.838276    1.554990    0.130462
H        4.936725   -2.049819    0.105634
H        5.947803    0.081389    0.244332
H        4.838567    2.167417    0.264232
H        2.711368   -2.590503   -0.037497
H        2.589823    2.613471    0.157414
S        0.276495   -1.668181   -0.133472
S        0.197400    1.581741   -0.014207
Pd      -1.470790   -0.097386   -0.170873
C       -3.157987    1.253662   -0.230512
C       -3.801296   -0.001709   -0.206890
H       -3.066952    1.796717   -1.167406
H       -3.120678    1.851924    0.677132
H       -2.614202   -1.233632   -0.295943
H       -4.187103   -0.373286   -1.154723
C       -4.520831   -0.504959    1.027802
H       -4.013129   -0.182376    1.941026
H       -5.538785   -0.092787    1.037263
H       -4.598149   -1.595535    1.042523

25
Pd-F-s_029, G=-1198.498465 a.u., freq(imag)=i325.86
C        2.612275    0.797274   -0.003942
C        2.697606   -0.534458   -0.043636
S        1.115551    1.716953   -0.315303
S        1.329270   -1.618503   -0.418712
C        1.013886    2.738141    1.210723
H        1.908996    3.361032    1.276271
H        0.139482    3.382508    1.096005
H        0.912069    2.110881    2.096795
C        1.356619   -2.733467    1.043844
H        1.188082   -2.175469    1.965032
H        0.559087   -3.462934    0.888018
H        2.319521   -3.248956    1.069642
H        3.502449    1.403980    0.147490
H        3.657664   -1.033202    0.070860
Pd      -0.543423   -0.110273   -0.293188
C       -2.322505    1.137969   -0.338876
C       -2.957971   -0.111281   -0.288107
H       -2.232625    1.655459   -1.291674
H       -2.301012    1.757206    0.556243
H       -1.581586   -1.303174   -0.349190
H       -3.274584   -0.545682   -1.235246
C       -3.635502   -0.643840    0.948675
H       -3.180349   -0.258926    1.865019
H       -4.682015   -0.311519    0.921991
H       -3.641317   -1.735883    0.981565

31
Pd-F-s_030, G=-1352.110873 a.u., freq(imag)=i402.98
C       -1.896180    0.711476   -0.281846
C       -1.935396   -0.692143   -0.239429
C       -3.149709   -1.358918   -0.446035
C       -4.321870   -0.635053   -0.661106
C       -4.283606    0.759615   -0.702511
C       -3.073216    1.429640   -0.528834
H       -3.173920   -2.444703   -0.448633
H       -5.257712   -1.162426   -0.816828
H       -5.189487    1.327160   -0.890794
H       -3.037577    2.513010   -0.595229
S       -0.369120    1.655097   -0.097091
S       -0.463369   -1.711346   -0.003052
C       -0.549896    2.319833    1.610577
H       -0.626856    1.513600    2.341080
H        0.339230    2.923306    1.807700
H       -1.435205    2.957624    1.648672
C       -0.678982   -2.280643    1.735105
H       -1.596020   -2.869831    1.798256
H        0.180465   -2.915360    1.962168
H       -0.716689   -1.436545    2.424510
Pd       1.323362   -0.107647    0.044483
C        3.049120    1.203238    0.045862
C        3.713868   -0.028275   -0.085346
H        3.027583    1.695761    1.015769
H        2.938679    1.844754   -0.826480
H        2.428975   -1.249065    0.125175
H        4.141968   -0.457756    0.819374
C        4.295464   -0.513578   -1.389578
H        3.744073   -0.129703   -2.251770
H        5.328143   -0.145088   -1.452190
H        4.331952   -1.604128   -1.445857

17
Pd-F-t_031, G=-882.336216 a.u., freq(imag)=i236.51
C        2.978437   -0.113495    0.244246
H        3.997735   -0.465286    0.337379
C        2.644113    1.163332    0.345228
H        3.325097    1.985025    0.527008
F        1.347230    1.581824    0.222546
Cl       1.811275   -1.389037   -0.054390
Pd      -0.324747   -0.029649   -0.181138
C       -2.077891    1.177982   -0.342717
C       -2.761478   -0.048044   -0.300656
H       -1.936090    1.679443   -1.299468
H       -2.055925    1.806450    0.547901
H       -1.326350   -1.165567   -0.470183
H       -3.057765   -0.483450   -1.255433
C       -3.445042   -0.589314    0.921299
H       -3.033320   -0.179426    1.846617
H       -4.503043   -0.297759    0.854959
H       -3.417543   -1.681133    0.960880

17
Pd-F-t_032, G=-820.583227 a.u., freq(imag)=i472.45
C        2.826969   -0.300873    0.186963
H        3.847589   -0.670500    0.268744
C        2.668310    1.014522    0.302834
H        3.395537    1.796090    0.467521
F        1.378272    1.571176    0.207824
S        1.580164   -1.510108   -0.082913
Pd      -0.239527    0.047288   -0.135819
C       -2.014174    1.235144   -0.223609
C       -2.558298   -0.078895   -0.360691
H       -1.922780    1.869292   -1.103012
H       -2.119180    1.752475    0.728814
H       -1.461595   -0.992102   -0.399335
H       -2.884820   -0.351257   -1.366344
C       -3.378459   -0.703091    0.759382
H       -2.975161   -0.433956    1.739406
H       -4.408005   -0.331006    0.693598
H       -3.406492   -1.793976    0.685201

21
Pd-F-t_033, G=-860.236405 a.u., freq(imag)=i553.01
C       -2.734086    0.435837   -0.427635
H       -3.787039    0.273402   -0.638325
C       -2.307863    1.667449   -0.180824
H       -2.897839    2.575250   -0.156732
F       -0.986097    1.932572    0.082588
S       -1.658649   -0.981736   -0.555782
C       -2.266784   -2.020950    0.838149
H       -1.657102   -2.927273    0.831441
H       -2.164017   -1.499008    1.789654
H       -3.309338   -2.284388    0.647203
Pd       0.445333    0.089995    0.094164
C        2.329285    0.955659    0.608864
C        2.790559   -0.359999    0.368063
H        2.186466    1.294991    1.633892
H        2.506468    1.727823   -0.139635
H        1.441831   -1.142412    0.111111
H        2.964279   -0.980945    1.248555
C        3.568160   -0.739460   -0.871625
H        3.286793   -0.129853   -1.733947
H        4.631534   -0.568134   -0.660202
H        3.450270   -1.795803   -1.125275

21
Pd-F-t_034, G=-492.188926 a.u., freq(imag)=i466.02
C       -2.692591    0.045798    0.203197
H       -3.729330    0.377175    0.292252
C       -2.360679   -1.403979    0.306623
H       -3.168453   -2.128711    0.474700
N       -1.717322    0.855116    0.009462
O       -1.198157   -1.785696    0.205550
C       -1.964421    2.287951   -0.103407
H       -1.382807    2.797855    0.671195
H       -1.588648    2.624446   -1.074958
H       -3.025735    2.536549   -0.002949
Pd       0.219766   -0.095801   -0.133494
C        2.071636   -1.118912   -0.295245
C        2.585665    0.192950   -0.363162
H        1.964478   -1.701031   -1.209406
H        2.179493   -1.687630    0.627861
H        1.179091    1.130231   -0.384154
H        2.808507    0.583158   -1.356246
C        3.310117    0.852859    0.784307
H        2.964282    0.485903    1.753936
H        4.375686    0.606909    0.685157
H        3.222359    1.941734    0.758818

25
Pd-F-t_035, G=-798.214775 a.u., freq(imag)=i499.36
C        2.698695    0.372046    0.197189
H        3.780149    0.360552    0.300395
C        2.009487    1.656844    0.223574
H        2.611903    2.561048    0.348419
N        0.727819    1.753974    0.105459
C        2.710284   -2.534718   -0.014724
H        2.370426   -3.187758    0.796250
H        2.540184   -3.056000   -0.962911
H        3.776544   -2.325459    0.103840
C        0.108447    3.074451    0.141769
H       -0.443075    3.240281   -0.789334
H       -0.606366    3.115130    0.970151
H        0.849699    3.871741    0.267473
P        1.734228   -0.983742    0.006578
Pd      -0.426365   -0.104896   -0.148837
C       -2.431074    0.704948   -0.326305
C       -2.762329   -0.663133   -0.358039
H       -2.400702    1.268966   -1.256252
H       -2.613102    1.273751    0.583851
H       -1.256151   -1.453974   -0.346284
H       -2.934890   -1.103892   -1.339654
C       -3.400962   -1.377270    0.809757
H       -3.095472   -0.948138    1.767656
H       -4.488801   -1.264124    0.715389
H       -3.180995   -2.447601    0.811323

21
Pd-F-t_036, G=-815.161057 a.u., freq(imag)=i230.01
C       -2.629480   -0.907528    0.269087
H       -3.601219   -1.377896    0.417368
C       -2.597089    0.550578    0.181550
H       -3.539035    1.097020    0.266463
N       -1.483488    1.175290    0.008578
C       -1.487351    2.632561   -0.076065
H       -0.836830    3.026125    0.711556
H       -1.054262    2.923377   -1.038553
H       -2.494190    3.050254    0.024584
S       -1.290815   -1.848024    0.155406
Pd       0.307033    0.026653   -0.154560
C        2.086138   -1.174343   -0.359976
C        2.712137    0.079828   -0.341288
H        1.937028   -1.684904   -1.309861
H        2.131496   -1.805700    0.526283
H        1.266189    1.264127   -0.359941
H        2.957082    0.529195   -1.302379
C        3.444235    0.624573    0.855837
H        3.056935    0.222330    1.795428
H        4.496207    0.321171    0.763136
H        3.423010    1.716188    0.894268

21
Pd-F-t_037, G=-877.356105 a.u., freq(imag)=i648.42
C       -2.800604   -0.608015    0.241444
H       -3.749958   -1.078477    0.434085
C       -2.498971    0.712189    0.180002
H       -3.358902    1.386833    0.253907
N       -1.280998    1.272938    0.057698
C       -1.205248    2.707300   -0.148595
H       -0.389782    3.140732    0.443472
H       -1.025026    2.975032   -1.202181
H       -2.138366    3.203088    0.160434
Cl      -1.439059   -1.771391    0.122778
Pd       0.319575   -0.034763   -0.130851
C        2.070118   -1.257692   -0.304170
C        2.637008    0.041017   -0.357189
H        1.960483   -1.830127   -1.222381
H        2.165110   -1.837672    0.612127
H        1.460360    1.072376   -0.350785
H        2.941843    0.396183   -1.341811
C        3.444169    0.600598    0.800168
H        3.039534    0.270220    1.760663
H        4.476624    0.237573    0.717386
H        3.469794    1.694029    0.793158

21
Pd-F-t_038, G=-516.977607 a.u., freq(imag)=i589.93
C       -2.586119   -1.173922    0.192175
H       -3.349784   -1.901021    0.411691
C       -2.611802    0.173967    0.178575
H       -3.600677    0.640946    0.217698
N       -1.517994    0.975999    0.144737
C       -1.718900    2.372285   -0.183484
H       -0.926572    2.982547    0.264958
H       -1.715398    2.573393   -1.269415
H       -2.681015    2.737687    0.211224
F       -1.292137   -1.774730    0.140057
Pd       0.215350   -0.134689   -0.087314
C        2.060704   -1.183529   -0.243547
C        2.496763    0.164694   -0.404714
H        1.987690   -1.826831   -1.118144
H        2.254031   -1.688764    0.701713
H        1.304490    1.025133   -0.381335
H        2.748828    0.466528   -1.422551
C        3.314060    0.856023    0.675762
H        2.976428    0.561896    1.673317
H        4.365168    0.561775    0.565889
H        3.257689    1.945902    0.599139

29
Pd-F-t_039, G=-551.659430 a.u., freq(imag)=i493.26
C       -2.041221    1.381194   -0.306732
H       -2.740203    2.211439   -0.456534
C       -2.541522    0.120651   -0.235507
H       -3.587072   -0.137706   -0.376060
N       -0.725244    1.672103   -0.227216
N       -1.608828   -0.984974   -0.010819
C       -0.313225    3.049945   -0.110358
H        0.582789    3.247818   -0.714547
H       -1.103386    3.729671   -0.467687
H       -0.075091    3.347773    0.926406
C       -1.662225   -1.944363   -1.142319
H       -0.969843   -2.773497   -0.968423
H       -2.681649   -2.345652   -1.252617
H       -1.386343   -1.423560   -2.060461
C       -1.939671   -1.691579    1.252636
H       -2.965198   -2.089688    1.207818
H       -1.241880   -2.518239    1.417340
H       -1.871376   -0.984697    2.080775
Pd       0.369963   -0.053260    0.137020
C        2.260448    0.890019    0.317375
C        2.610363   -0.477131    0.401703
H        2.223180    1.494193    1.220512
H        2.448538    1.431322   -0.607540
H        1.157817   -1.442159    0.409486
H        2.821126   -0.870801    1.394151
C        3.320383   -1.187405   -0.732298
H        2.983000   -0.818019   -1.704791
H        4.399094   -0.996368   -0.650065
H        3.166725   -2.269757   -0.701424

25
Pd-F-t_040, G=-532.234723 a.u., freq(imag)=i642.87
C       -2.600319   -0.594922   -0.063353
H       -3.520427   -1.160148   -0.128758
C       -2.456680    0.740735    0.084965
H       -3.365813    1.348413    0.114557
N       -1.258441    1.367692    0.225908
C       -1.231898    2.808035    0.082038
H       -0.383660    3.227393    0.635141
H       -1.141503    3.146964   -0.965847
H       -2.149505    3.262247    0.490953
O       -1.407136   -1.360561   -0.221467
C       -1.390586   -2.548297    0.577886
H       -2.247680   -3.177904    0.306943
H       -0.465377   -3.081803    0.351237
H       -1.441549   -2.305036    1.645587
Pd       0.287737    0.049498   -0.148401
C        1.980639   -1.229546   -0.440794
C        2.592660    0.053270   -0.387947
H        1.850419   -1.716526   -1.404669
H        2.084180   -1.892673    0.417200
H        1.500845    1.108999   -0.223935
H        2.901121    0.479290   -1.343202
C        3.461380    0.459633    0.791004
H        3.060468    0.066155    1.729256
H        4.468624    0.048607    0.646810
H        3.548947    1.546323    0.882733

29
Pd-F-t_041, G=-838.310986 a.u., freq(imag)=i514.97
C       -1.770169    1.883782    0.196682
H       -2.295020    2.841749    0.296811
C       -2.519397    0.720982    0.253241
H       -3.595152    0.754116    0.392094
N       -0.447660    1.953730    0.029255
C        0.196160    3.252356   -0.013852
H        0.713042    3.411528   -0.970375
H       -0.538219    4.062838    0.110690
H        0.946388    3.353483    0.782666
C       -2.276009   -1.780907   -1.313491
H       -1.740879   -2.733347   -1.399063
H       -3.341375   -1.988020   -1.157790
H       -2.159109   -1.225284   -2.247953
C       -1.911708   -1.881685    1.528162
H       -2.983930   -2.085540    1.632713
H       -1.382525   -2.833850    1.408877
H       -1.556979   -1.392357    2.439393
P       -1.592897   -0.766480    0.080748
Pd       0.587543    0.147484   -0.165415
C        1.659417   -1.711251   -0.385665
C        2.701740   -0.758731   -0.382045
H        1.343005   -2.155103   -1.326229
H        1.494082   -2.317432    0.502629
H        2.032834    0.881152   -0.336827
H        3.130211   -0.494230   -1.346398
C        3.635098   -0.607314    0.801608
H        3.106392   -0.761405    1.746635
H        4.429047   -1.363254    0.728282
H        4.107471    0.378372    0.829094

25
Pd-F-t_042, G=-855.247048 a.u., freq(imag)=i614.18
C       -2.716934   -0.223062   -0.128748
H       -3.746565   -0.530795   -0.258508
C       -2.345359    1.086337    0.064948
H       -3.150651    1.820334    0.187994
N       -1.093761    1.554000    0.097694
C       -0.869002    2.959377    0.372621
H       -0.341673    3.109824    1.326135
H       -0.259159    3.424068   -0.414129
H       -1.820361    3.509852    0.429257
S       -1.456620   -1.419621   -0.390283
C       -1.330832   -2.318499    1.224864
H       -2.255993   -2.878915    1.382530
H       -0.489827   -3.016292    1.163514
H       -1.178949   -1.609552    2.040309
Pd       0.404509    0.149158   -0.224790
C        2.006896   -1.232611   -0.598627
C        2.715754   -0.034981   -0.347846
H        1.881544   -1.578235   -1.621574
H        1.986516   -2.004254    0.169113
H        1.620432    1.201003   -0.116610
H        3.098091    0.498355   -1.216971
C        3.511580    0.165185    0.927293
H        3.018324   -0.307759    1.781140
H        4.499871   -0.297134    0.803588
H        3.660600    1.223710    1.158176

25
Pd-F-t_043, G=-917.028789 a.u., freq(imag)=i472.18
C       -2.558435    1.100770   -0.300611
H       -3.439093    1.710797   -0.456577
C       -2.575527   -0.222376   -0.205522
H       -3.538672   -0.727941   -0.290124
N       -1.429721   -1.085065    0.004414
C       -1.348483   -2.041903   -1.146369
H       -0.517652   -2.728217   -0.975618
H       -2.279548   -2.617242   -1.233975
H       -1.178437   -1.485080   -2.069288
C       -1.647784   -1.849546    1.275514
H       -0.813195   -2.537191    1.420605
H       -1.695872   -1.152474    2.113664
H       -2.583013   -2.422347    1.223243
Cl      -1.084388    2.055572   -0.183365
Pd       0.450690    0.076279    0.150243
C        2.313026    1.112183    0.341013
C        2.825279   -0.200741    0.371293
H        2.211007    1.666112    1.272734
H        2.430244    1.705109   -0.565312
H        1.416905   -1.151480    0.371357
H        3.047176   -0.619310    1.352874
C        3.552026   -0.826495   -0.793552
H        3.205072   -0.434187   -1.752832
H        4.616938   -0.580008   -0.688027
H        3.468426   -1.916005   -0.798204

25
Pd-F-t_044, G=-556.660707 a.u., freq(imag)=i551.77
C       -2.295670    1.530804   -0.365567
H       -2.979068    2.348626   -0.550910
C       -2.588432    0.245701   -0.238503
H       -3.628502   -0.067005   -0.324130
N       -1.603614   -0.789201    0.011343
C       -1.651461   -1.780339   -1.108394
H       -0.927025   -2.572313   -0.909663
H       -2.653817   -2.221450   -1.189672
H       -1.399157   -1.282051   -2.045891
C       -1.938242   -1.471761    1.300307
H       -1.211441   -2.266560    1.477916
H       -1.894148   -0.748808    2.116519
H       -2.945052   -1.907777    1.254774
F       -0.995093    1.968700   -0.264011
Pd       0.390817    0.177345    0.129169
C        2.300213    1.088693    0.273924
C        2.724881   -0.256694    0.392609
H        2.232244    1.707858    1.167540
H        2.461057    1.614644   -0.667002
H        1.347398   -1.053743    0.411504
H        2.932346   -0.613746    1.402256
C        3.438029   -0.988347   -0.721752
H        3.120613   -0.640792   -1.708141
H        4.511678   -0.786264   -0.615511
H        3.300524   -2.070744   -0.660425

25
Pd-F-t_045, G=-532.269023 a.u., freq(imag)=i592.70
C       -1.927098    1.673715   -0.391501
H       -2.563803    2.542213   -0.605620
C       -2.505772    0.455680   -0.285328
H       -3.571766    0.271195   -0.396581
O       -0.648787    1.929509   -0.260829
N       -1.656950   -0.702527    0.001688
C       -1.750412   -1.698479   -1.094064
H       -1.428763   -1.231478   -2.026179
H       -1.110434   -2.558516   -0.874855
H       -2.789253   -2.044724   -1.209279
C       -2.057508   -1.334884    1.282907
H       -1.959110   -0.602601    2.085657
H       -3.104989   -1.670344    1.232934
H       -1.416667   -2.196599    1.492580
Pd       0.354595    0.153355    0.132227
C        2.256801    1.047902    0.261374
C        2.589245   -0.321499    0.407442
H        2.223829    1.693878    1.135290
H        2.437887    1.546313   -0.688787
H        1.169542   -1.202731    0.453630
H        2.808429   -0.667506    1.416632
C        3.285994   -1.091125   -0.696935
H        2.951613   -0.758030   -1.683373
H        4.367008   -0.912731   -0.624087
H        3.116543   -2.168918   -0.618944

29
Pd-F-t_046, G=-571.929582 a.u., freq(imag)=i516.21
C       -2.338658    1.038648   -0.363791
H       -3.154266    1.729737   -0.553336
C       -2.513360   -0.274665   -0.240765
H       -3.507200   -0.706217   -0.341787
O       -1.083369    1.602248   -0.301306
N       -1.418082   -1.195317    0.012775
C       -1.338905   -2.181651   -1.107319
H       -1.141427   -1.653764   -2.041711
H       -0.528623   -2.885365   -0.906879
H       -2.282841   -2.735844   -1.197211
C       -1.034957    3.021142   -0.019502
H       -1.686925    3.550708   -0.719825
H       -1.342682    3.210528    1.012705
H       -0.002232    3.329577   -0.172941
C       -1.672088   -1.916540    1.296849
H       -0.859746   -2.623460    1.476299
H       -1.715201   -1.195854    2.115027
H       -2.622508   -2.464590    1.246551
Pd       0.419165    0.015607    0.129802
C        2.233845    1.117595    0.273548
C        2.774418   -0.182900    0.394598
H        2.125823    1.730438    1.167053
H        2.356533    1.651667   -0.668220
H        1.449132   -1.148421    0.429845
H        3.011893   -0.521634    1.403127
C        3.543646   -0.853853   -0.719735
H        3.191530   -0.539755   -1.705653
H        4.596511   -0.559170   -0.621411
H        3.500542   -1.943941   -0.654800

33
Pd-F-t_047, G=-877.994545 a.u., freq(imag)=i606.05
C        1.935569    1.634570    0.266542
H        2.498020    2.560562    0.404350
C        2.541681    0.447285    0.233577
H        3.623731    0.401887    0.346915
N        0.496129    1.831276    0.128044
P        1.558024   -1.067024    0.000617
C        0.000948    2.509112    1.364535
H        0.533226    3.456136    1.528855
H       -1.064719    2.716635    1.253435
H        0.156905    1.854465    2.223683
C        0.261001    2.719227   -1.050779
H       -0.807720    2.924196   -1.133627
H        0.798442    3.670440   -0.934627
H        0.606773    2.218152   -1.956527
C        1.998569   -2.152773    1.422666
H        1.491829   -3.116236    1.309020
H        3.079267   -2.323920    1.468438
H        1.665965   -1.694764    2.358009
C        2.309285   -1.912627   -1.453717
H        3.377794   -2.093757   -1.296388
H        1.806301   -2.872024   -1.610300
H        2.175079   -1.301286   -2.350112
Pd      -0.577091   -0.114074   -0.157149
C       -2.635417    0.556627   -0.355343
C       -2.830626   -0.844232   -0.425522
H       -2.667343    1.141303   -1.272148
H       -2.907532    1.078308    0.560597
H       -1.397105   -1.488208   -0.378229
H       -2.982157   -1.261119   -1.421723
C       -3.468948   -1.622538    0.707815
H       -3.204699   -1.205219    1.683322
H       -4.557968   -1.559395    0.592243
H       -3.193542   -2.680218    0.689471

25
Pd-F-t_048, G=-855.261309 a.u., freq(imag)=i499.07
C       -2.332915    1.322245   -0.324178
H       -3.175869    1.990266   -0.497976
C       -2.580630    0.009110   -0.238424
H       -3.582572   -0.410783   -0.334018
N       -1.523978   -0.974575   -0.004223
C       -1.498072   -1.936340   -1.138306
H       -0.734841   -2.697101   -0.958172
H       -2.477948   -2.425838   -1.248832
H       -1.263918   -1.395155   -2.056386
C       -1.812723   -1.703056    1.260094
H       -1.048142   -2.465006    1.428891
H       -1.806925   -0.991694    2.087399
H       -2.800349   -2.186392    1.207007
S       -0.763667    2.087064   -0.180656
Pd       0.420035    0.028897    0.156225
C        2.280201    1.048421    0.332251
C        2.687194   -0.303935    0.379040
H        2.219816    1.627273    1.249886
H        2.426610    1.619793   -0.581431
H        1.249973   -1.343437    0.402035
H        2.922439   -0.714074    1.359023
C        3.398635   -0.960927   -0.784922
H        3.027037   -0.583829   -1.741799
H        4.470506   -0.728554   -0.720752
H        3.288938   -2.048832   -0.774483

29
Pd-F-t_049, G=-894.922418 a.u., freq(imag)=i308.59
C       -2.552131    0.476917   -0.486048
H       -3.531845    0.897095   -0.696434
C       -2.412397   -0.818004   -0.210025
H       -3.286176   -1.471482   -0.193338
N       -1.149633   -1.479531    0.075508
C       -0.902352   -2.505728   -0.988430
H        0.017742   -3.042730   -0.753323
H       -1.736305   -3.218637   -1.034275
H       -0.798336   -2.008180   -1.953891
C       -1.272466   -2.161375    1.403147
H       -0.347788   -2.702273    1.608917
H       -1.436206   -1.413518    2.180629
H       -2.112805   -2.868432    1.394515
S       -1.164036    1.581907   -0.658587
C       -1.527443    2.829348    0.643596
H       -1.567332    2.366360    1.630062
H       -0.722504    3.566581    0.601311
H       -2.474204    3.320021    0.406399
Pd       0.510266   -0.033935    0.117054
C        2.170137    1.337889    0.200304
C        2.872803    0.139797    0.409656
H        1.955380    1.983108    1.049778
H        2.225990    1.822122   -0.773076
H        1.564561   -1.122098    0.582166
H        3.117230   -0.119083    1.438480
C        3.707187   -0.523125   -0.656222
H        3.331068   -0.314731   -1.661178
H        4.725018   -0.116709   -0.582326
H        3.776236   -1.604513   -0.515945

21
Pd-F-t_050, G=-778.797792 a.u., freq(imag)=i571.05
C       -1.952045   -1.894261    0.285287
H       -2.509164   -2.828950    0.436977
C       -2.697650   -0.641123    0.228167
H       -3.779032   -0.660003    0.333400
O       -0.716912   -1.967739    0.172243
P       -1.759210    0.733322   -0.001029
C       -2.785540    2.245939   -0.060554
H       -3.846010    2.014686    0.065653
H       -2.457981    2.931299    0.729604
H       -2.626437    2.747088   -1.022341
Pd       0.434317   -0.092584   -0.138324
C        2.402573   -0.945742   -0.284898
C        2.781936    0.412816   -0.361674
H        2.338631   -1.541946   -1.193692
H        2.545037   -1.493239    0.645972
H        1.356250    1.189672   -0.373973
H        2.982893    0.806289   -1.358893
C        3.451104    1.137697    0.783886
H        3.130257    0.751548    1.754834
H        4.532845    0.976897    0.691459
H        3.275296    2.215673    0.750107

17
Pd-F-t_051, G=-795.735103 a.u., freq(imag)=i482.84
C        2.497093    1.192511    0.313247
H        3.294630    1.927109    0.488166
C        2.872372   -0.244691    0.193709
H        3.924569   -0.514007    0.282560
O        1.330904    1.565750    0.222028
S        1.744648   -1.399926   -0.063447
Pd      -0.231140    0.006218   -0.141040
C       -2.002468    1.204717   -0.254369
C       -2.640317   -0.049051   -0.357045
H       -1.833282    1.797838   -1.152126
H       -2.039233    1.750366    0.688110
H       -1.332748   -1.091943   -0.412125
H       -2.901098   -0.385519   -1.361095
C       -3.414769   -0.675040    0.776335
H       -3.034364   -0.368483    1.753966
H       -4.454705   -0.333173    0.690004
H       -3.424379   -1.766074    0.718027

17
Pd-F-t_052, G=-857.963350 a.u., freq(imag)=i400.97
C        2.868807    0.088867    0.281536
H        3.914330   -0.147722    0.398680
C        2.259559    1.292130    0.339249
H        2.920766    2.147368    0.536455
O        0.996488    1.579711    0.192754
Cl       1.843445   -1.350984   -0.041665
Pd      -0.258634   -0.045650   -0.176901
C       -1.951972    1.195229   -0.295560
C       -2.557347   -0.078142   -0.325012
H       -1.827505    1.761107   -1.215556
H       -1.952129    1.775782    0.624461
H       -1.227779   -1.264619   -0.482768
H       -2.883854   -0.448044   -1.295225
C       -3.274839   -0.662369    0.870545
H       -2.834108   -0.317619    1.809708
H       -4.323397   -0.336195    0.842193
H       -3.264877   -1.755401    0.861233

17
Pd-F-t_053, G=-497.584340 a.u., freq(imag)=i259.33
C        2.810219   -0.439357    0.264177
H        3.757266   -0.945845    0.351216
C        2.464419    0.850217    0.402443
H        3.265106    1.553054    0.662268
O        1.261685    1.362695    0.257691
F        1.761379   -1.344226   -0.078121
Pd      -0.107696   -0.132598   -0.208300
C       -1.681972    1.234537   -0.299111
C       -2.377112    0.006420   -0.298519
H       -1.550121    1.785308   -1.227441
H       -1.608256    1.820826    0.614271
H       -1.099589   -1.302261   -0.598492
H       -2.766579   -0.342626   -1.252471
C       -3.077436   -0.532800    0.926136
H       -2.587958   -0.204418    1.846839
H       -4.110088   -0.157165    0.932355
H       -3.120372   -1.625005    0.924075

21
Pd-F-t_054, G=-512.843317 a.u., freq(imag)=i416.85
C       -2.190602   -1.366032    0.356933
H       -2.902463   -2.167919    0.585725
C       -2.683258   -0.155002    0.031615
H       -3.723426    0.121980   -0.088583
O       -0.916247   -1.691692    0.416758
O       -1.743874    0.848086   -0.355126
C       -1.984730    2.118576    0.263177
H       -2.994759    2.459246    0.004211
H       -1.892440    2.047583    1.353041
H       -1.249372    2.817605   -0.139004
Pd       0.235382   -0.077090   -0.192145
C        2.018794   -1.161209   -0.045126
C        2.508078    0.128842   -0.348942
H        1.960393   -1.918359   -0.823342
H        2.072645   -1.534636    0.975313
H        1.107354    1.170558   -0.675013
H        2.807653    0.313915   -1.378702
C        3.187706    0.995214    0.688618
H        2.766922    0.829773    1.684118
H        4.254099    0.733382    0.719805
H        3.110862    2.059524    0.450370

25
Pd-F-t_055, G=-818.921333 a.u., freq(imag)=i693.33
C       -1.604282    2.065403   -0.382507
H       -2.035903    3.058567   -0.577586
C       -2.448354    0.984896   -0.312794
H       -3.520527    1.100133   -0.445655
O       -0.314054    2.070024   -0.243170
C       -2.128047   -1.770329   -1.324012
H       -1.743522   -1.410425   -2.282232
H       -1.697211   -2.756408   -1.119634
H       -3.217826   -1.866786   -1.394434
C       -2.429060   -1.346747    1.498919
H       -2.240127   -0.711935    2.368924
H       -3.512261   -1.453109    1.367621
H       -1.995228   -2.335364    1.683687
P       -1.656003   -0.570996    0.005735
Pd       0.562102    0.194388    0.129882
C        2.598798    0.870358    0.256242
C        2.765553   -0.531025    0.417055
H        2.633209    1.523956    1.124030
H        2.832585    1.332425   -0.700516
H        1.373311   -1.192404    0.433577
H        2.963965   -0.878944    1.431420
C        3.400501   -1.373155   -0.677048
H        3.100348   -1.020247   -1.667825
H        4.492101   -1.292531   -0.600903
H        3.132231   -2.430447   -0.590819

21
Pd-F-t_056, G=-835.855474 a.u., freq(imag)=i616.65
C       -2.707304   -0.481724    0.017196
H       -3.786052   -0.432899   -0.072934
C       -2.042188   -1.591891    0.451543
H       -2.648563   -2.449202    0.778435
O       -0.759019   -1.774437    0.520819
S       -1.762657    0.885317   -0.589431
C       -1.873997    2.133394    0.768038
H       -1.542791    1.697379    1.711657
H       -1.239560    2.982004    0.496817
H       -2.911988    2.465775    0.851461
Pd       0.379042   -0.172052   -0.194714
C        2.249089   -1.118396    0.125406
C        2.671481    0.146491   -0.347790
H        2.245307   -1.975437   -0.543499
H        2.309292   -1.343597    1.188161
H        1.316140    1.013122   -0.748643
H        2.990561    0.198513   -1.387994
C        3.310099    1.167424    0.573009
H        2.877060    1.121893    1.576144
H        4.382676    0.947601    0.652954
H        3.203537    2.187855    0.194196

21
Pd-F-t_057, G=-897.605761 a.u., freq(imag)=i83.13
C       -2.649747   -0.967041    0.367883
H       -3.521655   -1.573981    0.567035
C       -2.663957    0.362112    0.340725
H       -3.586349    0.908968    0.513512
O       -1.547520    1.132833    0.133659
C       -1.804165    2.530349   -0.193363
H       -2.493086    2.947911    0.544972
H       -0.843323    3.036585   -0.136452
H       -2.219498    2.599697   -1.201486
Cl      -1.186400   -1.904189    0.089804
Pd       0.396574    0.098283   -0.196958
C        2.192988   -1.003345   -0.576145
C        2.800317    0.213881   -0.241958
H        2.105128   -1.291783   -1.622223
H        2.183673   -1.811066    0.154889
H        1.254601    1.367860   -0.395278
H        3.108895    0.858635   -1.064046
C        3.390922    0.522071    1.102500
H        2.975979   -0.105269    1.895101
H        4.471082    0.327166    1.037905
H        3.272968    1.574620    1.372355

21
Pd-F-t_058, G=-537.236217 a.u., freq(imag)=i299.34
C       -2.495302   -1.319523    0.344014
H       -3.207943   -2.108542    0.532723
C       -2.745058   -0.033628    0.133853
H       -3.755544    0.360457    0.146057
O       -1.734495    0.855276   -0.159392
C       -2.050988    2.258995    0.048713
H       -2.140953    2.464237    1.118496
H       -1.227421    2.822702   -0.385097
H       -2.981573    2.495448   -0.473775
F       -1.189742   -1.772159    0.311094
Pd       0.295805   -0.069282   -0.178924
C        2.132692   -1.121602   -0.251192
C        2.692550    0.166787   -0.325445
H        2.043214   -1.718746   -1.158050
H        2.183050   -1.670290    0.689449
H        1.202570    1.136672   -0.527595
H        2.949335    0.538561   -1.317436
C        3.346243    0.862093    0.836204
H        2.968815    0.507842    1.798438
H        4.421143    0.638731    0.784488
H        3.241109    1.948398    0.781221

29
Pd-F-t_059, G=-858.577289 a.u., freq(imag)=i439.60
C       -1.950686    1.770789   -0.324688
H       -2.478933    2.708432   -0.480288
C       -2.555115    0.580696   -0.256571
H       -3.635482    0.546376   -0.373826
O       -0.582959    1.911661   -0.228084
C       -2.031374   -2.055039   -1.375375
H       -1.697108   -1.622884   -2.322358
H       -1.531947   -3.018973   -1.235855
H       -3.113284   -2.219216   -1.416391
C       -0.097215    3.268817   -0.074069
H       -0.526491    3.900772   -0.856265
H       -0.359621    3.647918    0.917411
H        0.983815    3.222688   -0.189210
C       -2.332091   -1.732532    1.496912
H       -1.837510   -2.692309    1.676565
H       -2.187604   -1.096670    2.374447
H       -3.403231   -1.907266    1.351053
P       -1.587106   -0.930221    0.014848
Pd       0.591783    0.016469    0.134131
C        2.634037    0.680772    0.280339
C        2.833419   -0.725963    0.401682
H        2.677130    1.301206    1.173808
H        2.886659    1.167686   -0.660855
H        1.512739   -1.304313    0.393554
H        3.032743   -1.087785    1.412546
C        3.485408   -1.530482   -0.711022
H        3.199056   -1.157340   -1.698027
H        4.572792   -1.435180   -0.608861
H        3.236214   -2.593009   -0.648772

21
Pd-F-t_060, G=-835.838859 a.u., freq(imag)=i223.33
C       -2.528764   -1.009451    0.239336
H       -3.425024   -1.610048    0.379824
C       -2.691480    0.296801    0.017556
H       -3.642658    0.816426   -0.045252
O       -1.580894    1.118047   -0.260329
C       -1.698234    2.451155    0.259929
H       -1.677938    2.442700    1.355196
H       -0.854760    3.018459   -0.131824
H       -2.638283    2.894348   -0.089656
S       -0.996848   -1.870617    0.301672
Pd       0.340891    0.065263   -0.218624
C        2.072807   -1.159773   -0.236391
C        2.617695    0.136136   -0.328848
H        1.984527   -1.777908   -1.125625
H        2.103574   -1.690736    0.711852
H        1.197137    1.377257   -0.574437
H        2.925792    0.475950   -1.314649
C        3.304017    0.806657    0.839010
H        2.859350    0.505306    1.791392
H        4.361152    0.505857    0.845587
H        3.266608    1.896617    0.766646

25
Pd-F-t_061, G=-875.498018 a.u., freq(imag)=i43.37
C       -2.500092   -0.898260   -0.044665
H       -3.383170   -1.528012   -0.068208
C       -2.619839    0.399631    0.240261
H       -3.580200    0.862927    0.449809
O       -1.544832    1.253206    0.318760
C       -1.860860    2.675831    0.339041
H       -2.652831    2.853395    1.070683
H       -0.948933    3.184790    0.642030
H       -2.170194    2.996061   -0.658715
S       -0.956073   -1.658901   -0.500504
C       -0.651006   -2.765883    0.940093
H       -1.459462   -3.498138    0.995495
H        0.288971   -3.287670    0.744419
H       -0.585885   -2.193703    1.866198
Pd       0.427854    0.426555   -0.230983
C        2.230177   -0.476731   -1.030659
C        2.782547    0.408390   -0.107136
H        2.200500   -0.217334   -2.086732
H        2.168088   -1.536232   -0.792983
H        1.128280    1.808561   -0.123340
H        3.137915    1.366244   -0.480458
C        3.234500    0.032937    1.272847
H        2.803825   -0.912826    1.612084
H        4.328475   -0.074327    1.252649
H        3.006593    0.815988    2.001565

21
Pd-F-t_062, G=-1101.773252 a.u., freq(imag)=i515.76
C       -2.370542   -1.531649    0.246691
H       -3.150489   -2.283252    0.375306
C       -2.782326   -0.160853    0.192426
H       -3.841306    0.072363    0.278798
S       -0.812995   -2.109553    0.133485
P       -1.587812    1.018206   -0.002282
C       -2.319464    2.692108   -0.050634
H       -3.406188    2.657446    0.059358
H       -1.884336    3.296694    0.753619
H       -2.058149    3.168885   -1.002621
Pd       0.483868    0.003879   -0.147803
C        2.430473   -0.956638   -0.328909
C        2.871279    0.379675   -0.348762
H        2.343670   -1.509365   -1.262552
H        2.555052   -1.548453    0.576649
H        1.394031    1.309086   -0.346220
H        3.072263    0.816984   -1.326395
C        3.551952    1.034371    0.828343
H        3.208768    0.623263    1.781342
H        4.628508    0.837051    0.740041
H        3.417129    2.118551    0.835147

25
Pd-F-t_063, G=-1203.678058 a.u., freq(imag)=i586.16
C       -2.332369    1.690174   -0.292512
H       -3.013747    2.521864   -0.431132
C       -2.668026    0.406370   -0.218947
H       -3.729315    0.172834   -0.306962
P       -1.473674   -0.958616    0.016966
C       -1.821741   -2.097391   -1.388780
H       -1.208377   -2.997071   -1.278070
H       -2.877128   -2.388042   -1.409849
H       -1.560642   -1.613090   -2.333590
C       -2.110092   -1.851657    1.497224
H       -1.502099   -2.746811    1.661373
H       -2.030992   -1.211800    2.380245
H       -3.153901   -2.151880    1.359127
Cl      -0.659977    2.275664   -0.171783
Pd       0.634032    0.121457    0.143041
C        2.652523    0.893802    0.313302
C        2.938001   -0.493928    0.383184
H        2.634909    1.484052    1.227536
H        2.857081    1.433144   -0.610384
H        1.582628   -1.169327    0.360632
H        3.135531   -0.890857    1.380588
C        3.611017   -1.231088   -0.759008
H        3.310866   -0.831575   -1.731351
H        4.694722   -1.099231   -0.653378
H        3.403858   -2.303966   -0.735611

25
Pd-F-t_064, G=-1141.913408 a.u., freq(imag)=i707.90
C       -2.090428    1.823892   -0.316844
H       -2.742536    2.684710   -0.474074
C       -2.641028    0.588464   -0.256260
H       -3.715745    0.446031   -0.361260
P       -1.548562   -0.813365    0.005390
C       -1.896322   -2.005795   -1.365450
H       -1.326520   -2.927932   -1.212273
H       -2.963955   -2.248754   -1.414908
H       -1.589215   -1.558759   -2.314911
C       -2.202830   -1.713839    1.482806
H       -1.632908   -2.634849    1.642084
H       -2.093549   -1.078285    2.365850
H       -3.261717   -1.965553    1.353671
S       -0.399429    2.245349   -0.169526
Pd       0.595210    0.076899    0.150179
C        2.619892    0.841797    0.310270
C        2.841151   -0.553795    0.388676
H        2.629907    1.443420    1.214875
H        2.832416    1.366389   -0.618256
H        1.391026   -1.336961    0.384811
H        3.037693   -0.960257    1.380047
C        3.484302   -1.312884   -0.756906
H        3.158181   -0.918158   -1.723418
H        4.574322   -1.198817   -0.692381
H        3.253802   -2.381696   -0.724271

29
Pd-F-t_065, G=-1181.572366 a.u., freq(imag)=i630.36
C       -2.347378    1.321015   -0.462110
H       -3.104350    2.083035   -0.637682
C       -2.659547    0.039015   -0.247494
H       -3.709217   -0.255619   -0.254278
P       -1.381875   -1.228987    0.072738
C       -1.639757   -2.499894   -1.235968
H       -0.966065   -3.342856   -1.053564
H       -2.672598   -2.863525   -1.233997
H       -1.408074   -2.075618   -2.216575
C       -1.943963   -2.053916    1.620684
H       -1.275899   -2.892115    1.841659
H       -1.902570   -1.348641    2.455093
H       -2.966442   -2.431944    1.516535
S       -0.663242    1.915390   -0.624834
C       -0.635223    3.247906    0.640623
H        0.349096    3.716667    0.577197
H       -1.400203    3.986889    0.390495
H       -0.799814    2.842786    1.639600
Pd       0.637436   -0.022973    0.092265
C        2.616451    0.888331    0.195180
C        2.966402   -0.460263    0.433003
H        2.567283    1.579918    1.033397
H        2.816612    1.323509   -0.782141
H        1.566800   -1.278016    0.508684
H        3.154512   -0.736659    1.470632
C        3.669568   -1.304161   -0.609087
H        3.357263   -1.039013   -1.622749
H        4.747582   -1.118135   -0.524154
H        3.504719   -2.373550   -0.455067

17
Pd-F-t_066, G=-1180.957120 a.u., freq(imag)=i653.61
C        2.730485   -0.784733    0.155135
H        3.657516   -1.354655    0.224684
C        2.870950    0.541098    0.256025
H        3.785268    1.100086    0.395851
S        1.295567   -1.753118   -0.071548
Cl       1.451407    1.622131    0.161542
Pd      -0.364745   -0.037098   -0.151435
C       -2.092936    1.252170   -0.274188
C       -2.698609   -0.028629   -0.343236
H       -1.968792    1.835785   -1.183307
H       -2.148441    1.814855    0.655786
H       -1.569831   -1.077837   -0.370523
H       -3.027522   -0.352141   -1.331411
C       -3.506743   -0.585342    0.815575
H       -3.080448   -0.283465    1.776063
H       -4.529405   -0.192659    0.751937
H       -3.561967   -1.677163    0.789615

21
Pd-F-t_067, G=-1158.845221 a.u., freq(imag)=i646.23
C        2.784078    0.170656   -0.105203
C        2.575224   -1.137708    0.144610
S        1.429840    1.274196   -0.442551
S        1.061642   -1.996352    0.263755
C        1.408930    2.315711    1.076344
H        2.346687    2.874082    1.135608
H        0.575340    3.017187    0.986356
H        1.283589    1.689706    1.960796
H        3.776509    0.602462   -0.194687
H        3.456048   -1.764690    0.290174
Pd      -0.458829   -0.219150   -0.197720
C       -2.061447    1.189951   -0.592801
C       -2.781826    0.001036   -0.335835
H       -1.919339    1.521878   -1.617971
H       -2.032011    1.965258    0.170646
H       -1.711472   -1.227077   -0.085734
H       -3.161978   -0.535631   -1.204134
C       -3.585815   -0.181614    0.937182
H       -3.094124    0.296989    1.788749
H       -4.570889    0.284009    0.802762
H       -3.740816   -1.236960    1.177528

21
Pd-F-t_068, G=-1220.604327 a.u., freq(imag)=i486.59
C       -2.788384    0.140241    0.001646
H       -3.790513    0.563256    0.009830
C       -2.642598   -1.146008    0.305173
H       -3.461746   -1.807643    0.561430
S       -1.502765    1.239918   -0.556510
C       -1.616712    2.578572    0.702187
H       -0.874583    3.327548    0.417772
H       -2.614448    3.020094    0.651322
H       -1.409051    2.194349    1.700911
Cl      -1.094527   -1.987014    0.338579
Pd       0.502778   -0.083964   -0.210210
C        2.373864   -1.148388   -0.083694
C        2.910478    0.133540   -0.313688
H        2.306636   -1.855523   -0.908866
H        2.415529   -1.570231    0.919659
H        1.527420    1.069873   -0.542557
H        3.191176    0.370726   -1.340191
C        3.580086    0.950208    0.764291
H        3.174185    0.733552    1.755684
H        4.645379    0.683974    0.764436
H        3.513031    2.023957    0.573052

23
Pd-F-t_069, G=-1035.957611 a.u., freq(imag)=i277.01
C        1.888768    0.775075    0.044766
C        2.069498   -0.602388    0.030213
C        3.353501   -1.135144    0.113475
C        4.439857   -0.263415    0.210583
C        4.243533    1.119564    0.223910
C        2.955324    1.652137    0.140237
H        3.497093   -2.210330    0.101967
H        5.442308   -0.673140    0.275639
H        5.092358    1.790952    0.299361
H        2.769977    2.720965    0.147809
F        0.614325    1.300823   -0.038406
Cl       0.681375   -1.700439   -0.095507
Pd      -1.246204   -0.082125   -0.198129
C       -2.831668    1.336213   -0.342293
C       -3.655561    0.210506   -0.175600
H       -2.693153    1.756380   -1.337734
H       -2.673401    2.010311    0.499643
H       -2.411579   -1.087265   -0.328581
H       -4.070997   -0.237252   -1.078752
C       -4.324250   -0.155778    1.119194
H       -3.800121    0.249972    1.987808
H       -5.335945    0.273185    1.094686
H       -4.437442   -1.236601    1.234441

25
Pd-F-t_070, G=-1012.633268 a.u., freq(imag)=i66.32
C        4.138535    1.221503    0.231317
C        4.783440   -0.038652    0.262703
C        4.193530   -1.281427    0.187766
C        2.799384    1.534161    0.122425
C        2.817513   -1.575810    0.064253
C        1.634676    0.707588    0.008957
C        1.748781   -0.718283   -0.007479
H        4.800692    2.080756    0.303607
H        5.865825   -0.016494    0.355568
H        4.850437   -2.145520    0.226501
H        2.568327    2.596040    0.120961
H        2.546396   -2.627651    0.018924
F        0.555909   -1.393590   -0.121169
S        0.130235    1.515999   -0.110398
Pd      -1.508109   -0.332622   -0.301103
C       -3.226397    0.889449   -0.631118
C       -3.767138   -0.130508    0.167863
H       -3.389629    0.878864   -1.706529
H       -2.987708    1.854240   -0.188772
H       -2.410482   -1.582179   -0.524155
H       -4.331074   -0.912902   -0.334976
C       -3.968445   -0.028764    1.651247
H       -3.340206    0.740756    2.107184
H       -5.021617    0.231001    1.832035
H       -3.788162   -0.985499    2.149667

23
Pd-F-t_071, G=-974.195941 a.u., freq(imag)=i462.88
C        1.885777    0.728616    0.053078
C        1.930730   -0.664791    0.005241
C        3.228879   -1.215407    0.069523
C        4.361487   -0.411309    0.172092
C        4.250220    0.982338    0.215444
C        2.983172    1.564804    0.154418
H        3.327204   -2.296459    0.036482
H        5.341808   -0.877829    0.218702
H        5.132439    1.609798    0.295425
H        2.838373    2.640115    0.183997
F        0.634613    1.356939   -0.005749
S        0.504120   -1.705563   -0.126239
Pd      -1.157774    0.009548   -0.163920
C       -2.817987    1.356274   -0.218667
C       -3.489538    0.095694   -0.241997
H       -2.725011    1.928449   -1.139466
H       -2.811455    1.933193    0.704865
H       -2.486629   -0.917347   -0.291318
H       -3.904221   -0.199548   -1.207934
C       -4.288036   -0.384687    0.961448
H       -3.798703   -0.101288    1.897251
H       -5.281309    0.079423    0.934538
H       -4.420563   -1.470348    0.955864

27
Pd-F-t_072, G=-1013.854916 a.u., freq(imag)=i558.72
C       -1.818055   -0.907800   -0.213815
C       -1.955042    0.388232    0.279706
C       -3.215400    0.773373    0.758399
C       -4.287165   -0.118162    0.711326
C       -4.110113   -1.406333    0.199720
C       -2.859333   -1.816622   -0.268452
H       -3.346106    1.769336    1.170718
H       -5.258350    0.191279    1.083246
H       -4.942954   -2.101461    0.169524
H       -2.689339   -2.812357   -0.663645
F       -0.580303   -1.329026   -0.671925
S       -0.575063    1.538684    0.349262
C       -0.812846    2.504802   -1.203596
H       -1.760984    3.041722   -1.135866
H        0.011033    3.220728   -1.252242
H       -0.800519    1.853778   -2.078462
Pd       1.248602   -0.013002   -0.144834
C        2.903479   -1.302627   -0.538735
C        3.630419   -0.215561    0.002618
H        2.874851   -1.444955   -1.618063
H        2.736409   -2.188964    0.072881
H        2.515413    0.871819    0.213805
H        4.120913    0.443996   -0.715214
C        4.237872   -0.249642    1.387478
H        3.652572   -0.865570    2.074901
H        5.240325   -0.687687    1.299784
H        4.351893    0.750744    1.812213

29
Pd-F-t_073, G=-1069.427297 a.u., freq(imag)=i467.99
C       -4.743957    0.116914   -0.217186
C       -4.218471   -1.137557   -0.334500
C       -2.874755   -1.545277   -0.074829
C       -4.048540    1.291458    0.201856
C       -1.756789   -0.793088    0.137122
C       -2.710064    1.513183    0.350935
C       -1.555578    0.655584    0.099039
H       -5.808775    0.231457   -0.400316
H       -4.895175   -1.943086   -0.605393
H       -2.721381   -2.621098   -0.067113
H       -4.683613    2.145654    0.425785
H       -2.447936    2.504825    0.702797
N       -0.355018    1.161000   -0.072228
C       -0.201406    2.620730   -0.152428
H       -0.257023    3.078931    0.844268
H        0.776008    2.847376   -0.572386
H       -0.965448    3.075177   -0.793240
Cl      -0.292109   -1.766360    0.449322
Pd       1.405622   -0.040112   -0.142246
C        3.193054   -1.217297   -0.264124
C        3.777128    0.051671   -0.444746
H        3.031776   -1.858857   -1.128508
H        3.302430   -1.717806    0.697125
H        2.448419    1.082632   -0.512328
H        3.999872    0.349032   -1.469350
C        4.574543    0.748330    0.631915
H        4.228512    0.481455    1.633705
H        5.619693    0.427005    0.532590
H        4.554039    1.835643    0.524469

29
Pd-F-t_074, G=-709.068080 a.u., freq(imag)=i546.41
C       -4.714761   -0.228452    0.182695
C       -4.097584   -1.447218    0.182568
C       -2.697784   -1.706802    0.112249
C       -4.090237    1.053693    0.112118
C       -1.660054   -0.835993    0.031159
C       -2.771696    1.410610    0.029383
C       -1.557595    0.614684   -0.014759
H       -5.799398   -0.222138    0.242436
H       -4.727314   -2.330048    0.241882
H       -2.398192   -2.751680    0.124114
H       -4.782699    1.892239    0.126551
H       -2.599587    2.478990   -0.010447
N       -0.357347    1.152697   -0.095682
C       -0.221622    2.612592   -0.146091
H       -0.629092    3.086716    0.756213
H        0.834141    2.865955   -0.212698
H       -0.728211    3.034509   -1.023726
F       -0.431894   -1.469853   -0.019653
Pd       1.375341   -0.090452   -0.160919
C        3.080900   -1.353216   -0.250172
C        3.753578   -0.108442   -0.222862
H        2.978877   -1.884287   -1.195479
H        3.061744   -1.964855    0.651503
H        2.579239    0.932649   -0.271258
H        4.117324    0.267847   -1.180003
C        4.494249    0.388996    0.999484
H        4.029476    0.041946    1.925807
H        5.515937   -0.009228    0.956050
H        4.566189    1.479294    1.023367

37
Pd-F-t_075, G=-743.740951 a.u., freq(imag)=i421.58
C        3.652492   -1.071978   -1.260826
C        2.400763   -1.449640   -0.673793
C        1.478047   -0.703984    0.002916
C        4.379621    0.061724   -1.043091
C        1.532081    0.754631    0.208142
C        4.020870    1.146537   -0.183715
C        2.809269    1.435852    0.370192
H        4.102363   -1.831059   -1.895547
H        2.161932   -2.496716   -0.820450
H        5.354541    0.128586   -1.518195
H        4.818387    1.854150    0.032348
C        0.366034    2.836240    0.543152
H        1.050343    3.354905   -0.138570
H       -0.644925    3.199342    0.368727
H        0.643617    3.089103    1.575527
H        2.766876    2.333963    0.978868
C       -0.050367   -2.668763    0.022595
H       -0.125008   -2.635144   -1.065877
H        0.700205   -3.412007    0.321182
H       -1.011241   -2.975125    0.437428
C        0.372676   -1.396136    2.043064
H        0.564138   -0.405090    2.454538
H       -0.570804   -1.769776    2.445351
H        1.185907   -2.075777    2.327573
N        0.390757    1.387069    0.330116
N        0.265815   -1.319508    0.548305
Pd      -1.332532    0.192102    0.145501
C       -3.087811   -1.021331   -0.068790
C       -3.656370    0.239116   -0.332325
H       -3.247746   -1.480608    0.905140
H       -2.915694   -1.703397   -0.899929
H       -2.377128    1.362718   -0.072834
H       -4.181492    0.726144    0.488260
C       -4.055848    0.682559   -1.719758
H       -3.416102    0.240802   -2.488203
H       -5.086020    0.346403   -1.896342
H       -4.040433    1.769992   -1.827572

27
Pd-F-t_076, G=-645.779949 a.u., freq(imag)=i479.05
C       -4.090779   -1.091144    0.209154
C       -2.889367   -1.719413    0.148576
C       -1.681222   -0.933235    0.047529
C       -1.796738    0.582528    0.013602
C       -3.125995    1.169131    0.083537
C       -4.208390    0.359705    0.176337
H       -5.003409   -1.675260    0.284560
H       -2.786721   -2.798812    0.171612
H       -3.250623    2.244333    0.061492
H       -5.202381    0.792942    0.228700
O       -0.553703   -1.461019   -0.012266
N       -0.659073    1.205217   -0.076744
C       -0.543519    2.656658   -0.124631
H        0.095200    2.971193    0.707321
H       -0.025224    2.922552   -1.051920
H       -1.495188    3.187566   -0.074102
Pd       1.080484   -0.044995   -0.163923
C        2.736586   -1.363615   -0.275221
C        3.457386   -0.150898   -0.242839
H        2.597990   -1.881155   -1.223004
H        2.690476   -1.982033    0.620341
H        2.245523    1.020389   -0.286633
H        3.811428    0.236608   -1.197870
C        4.208171    0.322478    0.979038
H        3.738301   -0.018636    1.905054
H        5.219667   -0.101681    0.931947
H        4.309017    1.410211    1.007781

29
Pd-F-t_077, G=-684.686199 a.u., freq(imag)=i599.67
C       -3.907958   -1.545182    0.171496
C       -2.532906   -1.757154    0.092754
C       -1.442286   -0.863666    0.012290
C       -4.621477   -0.352109    0.193797
C       -1.527092    0.621032   -0.010096
C       -4.072443    0.934086    0.138615
C       -2.752015    1.350347    0.051513
H       -4.504228   -2.455170    0.222847
H       -2.203139   -2.793261    0.090711
H       -5.704127   -0.421582    0.260091
H       -4.795510    1.748452    0.168467
O       -0.268354   -1.388391   -0.047787
N       -0.342534    1.228012   -0.093938
H       -2.634981    2.427883    0.026040
C       -0.272974    2.680737   -0.128418
H       -0.811239    3.098606   -0.993298
H       -0.698060    3.135340    0.779987
H        0.770533    2.984470   -0.201576
Pd       1.313413   -0.043265   -0.167043
C        2.922246   -1.415892   -0.250588
C        3.615971   -0.181173   -0.219893
H        2.819415   -1.953146   -1.190454
H        2.877272   -2.024732    0.650464
H        2.520033    1.011991   -0.273859
H        4.026492    0.171514   -1.165623
C        4.377089    0.270075    1.012049
H        3.867903   -0.042979    1.927667
H        5.374352   -0.188700    0.999221
H        4.505946    1.355957    1.042033

33
Pd-F-t_078, G=-724.328289 a.u., freq(imag)=i513.95
C        3.997269    1.182924    0.651278
C        2.645310    1.517192    0.350611
C        1.588783    0.727199   -0.017246
C        4.632902   -0.017243    0.495614
C        1.529245   -0.739545   -0.117135
C        4.053249   -1.216017   -0.004578
C        2.744913   -1.514671   -0.271268
H        4.596047    2.014640    1.012710
H        2.429271    2.573987    0.457020
H        5.691339   -0.056886    0.736436
H        4.754779   -2.026481   -0.189609
O        0.366168    1.306328   -0.298739
N        0.342166   -1.308428   -0.140258
H        2.578255   -2.516070   -0.650935
C        0.233143   -2.768239   -0.213760
H       -0.797314   -3.053866   -0.011773
H        0.497740   -3.139106   -1.213356
H        0.878632   -3.259681    0.524078
C        0.253352    2.737354   -0.460577
H        1.008076    3.091048   -1.167559
H       -0.742568    2.906025   -0.865009
H        0.356200    3.241709    0.504408
Pd      -1.369519   -0.076337   -0.169502
C       -3.114063    1.150805   -0.213049
C       -3.737878   -0.103703   -0.028374
H       -3.127133    1.605309   -1.202590
H       -3.051360    1.834907    0.632561
H       -2.521703   -1.158867   -0.108728
H       -4.167706   -0.569993   -0.915224
C       -4.348294   -0.523592    1.290123
H       -3.814991   -0.091638    2.140799
H       -5.383562   -0.159767    1.311473
H       -4.378207   -1.610168    1.404276

37
Pd-F-t_079, G=-1030.378133 a.u., freq(imag)=i25.21
C       -3.668627    1.211773   -1.232278
C       -2.394561    1.502299   -0.644077
C       -1.496706    0.679601   -0.019866
C       -4.442559    0.106753   -1.023561
C       -1.609255   -0.777274    0.127161
C       -4.129298   -1.000992   -0.173023
C       -2.925877   -1.372801    0.347529
H       -4.090587    2.006757   -1.841978
H       -2.104678    2.545653   -0.739906
H       -5.428451    0.093292   -1.480844
H       -4.968582   -1.648021    0.073473
C       -0.642388   -2.966772    0.344952
H       -1.456781   -3.367056   -0.268844
H        0.289682   -3.436107    0.043021
H       -0.831059   -3.226416    1.395248
H       -2.931261   -2.255701    0.979197
C        0.314251    3.038067   -0.031144
H        0.369106    3.025456   -1.123433
H       -0.491730    3.706999    0.288113
H        1.257316    3.439559    0.354219
C       -0.208244    1.587580    2.426813
H       -0.438041    0.629138    2.900397
H        0.694494    1.991886    2.895751
H       -1.039501    2.281121    2.588361
N       -0.516260   -1.508928    0.181536
P        0.111571    1.328750    0.623666
Pd       1.417337   -0.648599    0.097239
C        3.437177    0.260210    0.423925
C        3.525728   -0.278876   -0.843742
H        3.799000   -0.293763    1.286421
H        3.298320    1.329424    0.556311
H        2.027275   -2.070752   -0.185769
H        3.937737   -1.279517   -0.944813
C        3.371754    0.497188   -2.119548
H        2.910109    1.475529   -1.956343
H        4.366974    0.656540   -2.557540
H        2.785021   -0.057752   -2.858628

27
Pd-F-t_080, G=-968.751083 a.u., freq(imag)=i211.85
C       -1.846378   -0.846368    0.065464
C       -1.792997    0.651697    0.006245
C       -3.059469    1.372225    0.061684
C       -4.231849    0.699143    0.163902
C       -4.268597   -0.742913    0.221214
C       -3.122927   -1.482510    0.173921
H       -3.067588    2.452667    0.020641
H       -5.167694    1.247646    0.204034
H       -5.230516   -1.239908    0.303147
H       -3.152607   -2.566059    0.216606
N       -0.614972    1.212727   -0.090686
C       -0.427255    2.658970   -0.156768
H       -1.346089    3.242926   -0.112107
H        0.229247    2.949822    0.669751
H        0.103558    2.885716   -1.087301
S       -0.455966   -1.779977    0.007659
Pd       1.147847    0.032982   -0.171778
C        2.890400   -1.232316   -0.292965
C        3.547676    0.003418   -0.218887
H        2.780196   -1.726110   -1.256596
H        2.861877   -1.875985    0.584786
H        2.151367    1.255929   -0.299879
H        3.865819    0.456458   -1.156110
C        4.226835    0.505694    1.028199
H        3.766533    0.107847    1.936304
H        5.270330    0.163413    0.997456
H        4.242244    1.596776    1.081273

29
Pd-F-t_081, G=-1007.662839 a.u., freq(imag)=i486.41
C       -4.739451   -0.016786    0.256078
C       -4.136183   -1.249007    0.409981
C       -2.780879   -1.596304    0.269541
C       -4.080612    1.181098   -0.077362
C       -1.630696   -0.843293    0.025245
C       -2.735011    1.447896   -0.214256
C       -1.559282    0.630283   -0.046454
H       -5.819460    0.032009    0.369520
H       -4.795146   -2.083793    0.642122
H       -2.581670   -2.660349    0.375444
H       -4.730771    2.037693   -0.249794
H       -2.523334    2.471864   -0.499059
N       -0.354541    1.190337   -0.009727
C       -0.244867    2.648621    0.009575
H       -0.927792    3.099738    0.742677
H        0.773927    2.918843    0.279012
H       -0.461862    3.089888   -0.975432
S       -0.160079   -1.754974   -0.162044
Pd       1.389278    0.036214   -0.163440
C        3.116981   -1.219400   -0.319556
C        3.702584    0.056799   -0.186572
H        3.062815   -1.689086   -1.298125
H        3.105961   -1.893761    0.533900
H        2.434173    1.267968   -0.205701
H        4.076106    0.524770   -1.095264
C        4.387001    0.491238    1.092428
H        3.887021    0.074862    1.971302
H        5.422439    0.124300    1.082204
H        4.416328    1.579574    1.194363

33
Pd-F-t_082, G=-1047.318121 a.u., freq(imag)=i337.86
C       -4.633235    0.234402   -0.597396
C       -4.049884   -0.949157   -0.944069
C       -2.741663   -1.409665   -0.586451
C       -4.050950    1.273476    0.197717
C       -1.672928   -0.726220   -0.075475
C       -2.748417    1.473008    0.544928
C       -1.554339    0.716428    0.172402
H       -5.668189    0.385820   -0.892580
H       -4.656195   -1.664053   -1.493800
H       -2.570790   -2.467175   -0.774934
H       -4.750848    2.024073    0.558594
H       -2.555414    2.343008    1.164701
N       -0.368491    1.277683    0.154714
C       -0.251082    2.722806    0.393009
H       -0.345488    2.954138    1.462764
H        0.730822    3.053937    0.063318
H       -1.013562    3.286669   -0.156248
S       -0.183427   -1.720447    0.203618
C       -0.198580   -1.871254    2.039793
H        0.710142   -2.412280    2.313771
H       -0.200458   -0.887721    2.511599
H       -1.074298   -2.450519    2.338953
Pd       1.369980    0.110773   -0.215248
C        3.111181   -1.075545   -0.676718
C        3.691284    0.201575   -0.741323
H        2.845359   -1.592227   -1.596289
H        3.314545   -1.706505    0.186959
H        2.320919    1.343391   -0.512811
H        3.795829    0.649590   -1.728042
C        4.604484    0.744701    0.330164
H        4.362216    0.341251    1.316887
H        5.630512    0.442957    0.080751
H        4.584845    1.836130    0.377432

27
Pd-F-t_083, G=-1030.961124 a.u., freq(imag)=i625.71
C       -1.958751   -0.757572    0.068673
C       -1.742255    0.643839   -0.010220
C       -2.955475    1.398951    0.055125
C       -4.201884    0.797131    0.177527
C       -4.344888   -0.591888    0.245942
C       -3.191296   -1.376424    0.189574
H       -2.899065    2.479617    0.007034
H       -5.083937    1.432013    0.221055
H       -5.320512   -1.057019    0.341798
H       -3.247179   -2.459763    0.240143
N       -0.504849    1.190930   -0.139185
C       -0.433414    2.640846   -0.214972
H       -0.826962    3.131104    0.692110
H        0.605890    2.948320   -0.332615
H       -0.998548    3.043477   -1.072574
Cl      -0.510678   -1.824436    0.002147
Pd       1.170330   -0.034491   -0.170978
C        2.975740   -1.190646   -0.239408
C        3.498738    0.124438   -0.204008
H        2.958841   -1.733797   -1.181589
H        3.014232   -1.798134    0.663095
H        2.268124    1.122153   -0.277586
H        3.864956    0.527148   -1.148416
C        4.178324    0.677855    1.034091
H        3.710576    0.297855    1.946258
H        5.229689    0.362471    1.027748
H        4.155157    1.770859    1.062363

35
Pd-F-t_084, G=-705.264373 a.u., freq(imag)=i403.05
C        3.042666   -1.152425    0.127596
C        1.788415   -0.558678    0.034736
C        1.619996    0.855685    0.050899
C        2.816973    1.621128    0.173884
C        4.063455    1.013172    0.268249
C        4.199258   -0.377563    0.246543
H        3.129727   -2.236427    0.108329
H        2.754946    2.702873    0.196001
H        4.947593    1.640600    0.361366
H        5.173922   -0.849658    0.320704
C        0.252986    2.826466   -0.050786
H       -0.793531    3.115206   -0.165903
H        0.619182    3.283789    0.885983
H        0.814580    3.296950   -0.877206
C        0.607561   -2.187428   -1.349649
H       -0.318232   -2.759593   -1.444715
H        0.702953   -1.508805   -2.198851
H        1.460944   -2.878690   -1.347138
N        0.371764    1.385490   -0.051958
N        0.568027   -1.386878   -0.095551
C        0.412680   -2.289119    1.077434
H       -0.514091   -2.858563    0.975899
H        1.257397   -2.986826    1.152886
H        0.369869   -1.684877    1.985122
Pd      -1.134782   -0.032124   -0.172672
C       -2.773377    1.321210   -0.244774
C       -3.439622    0.080020   -0.206138
H       -2.681379    1.855376   -1.187131
H       -2.727338    1.928782    0.656444
H       -2.224508   -1.215437   -0.294182
H       -3.826663   -0.303740   -1.147856
C       -4.163714   -0.403243    1.031912
H       -3.656965   -0.073631    1.943190
H       -5.178547    0.017611    1.034145
H       -4.252085   -1.492852    1.058951

29
Pd-F-t_085, G=-684.686199 a.u., freq(imag)=i599.67
C       -3.907958   -1.545182    0.171495
C       -2.532907   -1.757154    0.092754
C       -1.442286   -0.863666    0.012290
C       -4.621477   -0.352108    0.193796
C       -1.527092    0.621032   -0.010096
C       -4.072443    0.934087    0.138614
C       -2.752015    1.350347    0.051512
H       -4.504229   -2.455169    0.222847
H       -2.203139   -2.793261    0.090711
H       -5.704127   -0.421582    0.260090
H       -4.795510    1.748452    0.168466
O       -0.268354   -1.388391   -0.047787
N       -0.342534    1.228012   -0.093937
C       -0.272974    2.680737   -0.128418
H       -0.698060    3.135340    0.779988
H        0.770533    2.984470   -0.201574
H       -0.811238    3.098606   -0.993298
H       -2.634981    2.427883    0.026040
Pd       1.313413   -0.043266   -0.167042
C        2.922246   -1.415892   -0.250587
C        3.615971   -0.181173   -0.219894
H        2.819414   -1.953147   -1.190453
H        2.877272   -2.024732    0.650465
H        2.520033    1.011991   -0.273859
H        4.026491    0.171513   -1.165624
C        4.377090    0.270075    1.012048
H        3.867905   -0.042977    1.927666
H        5.374353   -0.188700    0.999219
H        4.505947    1.355957    1.042031

31
Pd-F-t_086, G=-685.847447 a.u., freq(imag)=i608.86
C        2.999774    1.350670    0.180294
C        1.799320    0.673287    0.059142
C        1.702738   -0.747612   -0.005336
C        2.939431   -1.439132    0.076118
C        4.152914   -0.761100    0.200057
C        4.202012    0.628998    0.252190
H        3.023614    2.434215    0.223811
H        2.940408   -2.522263    0.037426
H        5.073154   -1.338199    0.256395
H        5.145394    1.157078    0.349057
C        0.433809   -2.781374   -0.199614
H       -0.599853   -3.109213   -0.323774
H        1.015762   -3.186889   -1.045752
H        0.828113   -3.254791    0.717307
C        0.538729    2.757587   -0.029808
H       -0.505878    3.053634   -0.118457
H        0.960735    3.159130    0.898732
H        1.107561    3.135816   -0.886991
N        0.479913   -1.335236   -0.143610
O        0.554862    1.333693   -0.010247
Pd      -1.123120   -0.042749   -0.169507
C       -2.854044    1.211417   -0.228832
C       -3.442432   -0.081491   -0.208280
H       -2.829977    1.766469   -1.164592
H       -2.880827    1.810451    0.680470
H       -2.309358   -1.116697   -0.276793
H       -3.840542   -0.445188   -1.156164
C       -4.167499   -0.599816    1.021157
H       -3.681958   -0.257828    1.939145
H       -5.196469   -0.218195    1.010802
H       -4.213157   -1.692573    1.041412

35
Pd-F-t_087, G=-991.912711 a.u., freq(imag)=i648.19
C       -3.242966    0.874566    0.138839
C       -1.931355    0.395223    0.050476
C       -1.639671   -1.010357    0.046836
C       -2.775380   -1.875266    0.140293
C       -4.065242   -1.371853    0.227366
C       -4.326780    0.005822    0.228455
H       -3.419577    1.949642    0.137572
H       -2.633542   -2.949230    0.144843
H       -4.894174   -2.073800    0.296931
H       -5.342065    0.383909    0.297393
C       -0.159413   -2.892168   -0.050789
H        0.902512   -3.121837   -0.140252
H       -0.524508   -3.374556    0.872908
H       -0.674128   -3.382867   -0.895195
C       -0.751908    2.585503   -1.523689
H        0.072178    3.302547   -1.597625
H       -0.774045    1.981752   -2.435041
H       -1.697202    3.132809   -1.438378
N       -0.356129   -1.454609   -0.042209
C       -0.554577    2.646304    1.355073
H        0.270875    3.362266    1.286085
H       -1.503232    3.194073    1.375765
H       -0.452289    2.081609    2.285780
P       -0.492087    1.472057   -0.071222
Pd       1.225934   -0.074646   -0.157821
C        2.926257   -1.422766   -0.246909
C        3.571913   -0.165568   -0.241335
H        2.818344   -1.968606   -1.180513
H        2.909304   -2.015482    0.665030
H        2.444795    1.005497   -0.262537
H        3.949151    0.192917   -1.198629
C        4.344368    0.319785    0.971239
H        3.857658    0.006557    1.899311
H        5.351564   -0.116213    0.949235
H        4.448157    1.408788    0.985734

29
Pd-F-t_088, G=-1007.662821 a.u., freq(imag)=i484.71
C       -4.047815    1.221249    0.296407
C       -4.747794    0.011772    0.131466
C       -4.173434   -1.236169   -0.005873
C       -2.694170    1.478914    0.252310
C       -2.812843   -1.590833   -0.005366
C       -1.550689    0.635633    0.007118
C       -1.637825   -0.838269    0.047348
H       -4.668368    2.096728    0.482552
H       -5.833353    0.066934    0.145090
H       -4.859610   -2.076226   -0.097776
H       -2.445123    2.517802    0.434321
H       -2.633011   -2.662126   -0.060920
S       -0.160352   -1.754988    0.118640
N       -0.355581    1.175470   -0.209756
C       -0.241921    2.626783   -0.349981
H       -0.338252    3.141602    0.618486
H        0.738702    2.862616   -0.757750
H       -1.004827    3.032564   -1.028620
Pd       1.388460    0.012273   -0.176948
C        3.112312   -1.258420   -0.176870
C        3.701795    0.022505   -0.209875
H        3.051441   -1.849017   -1.087203
H        3.104606   -1.818256    0.755716
H        2.437620    1.226208   -0.368397
H        4.071746    0.370322   -1.172382
C        4.394229    0.612861    1.000543
H        3.896674    0.313749    1.927216
H        5.428071    0.242704    1.032587
H        4.428164    1.705178    0.963367

31
Pd-F-t_089, G=-1008.847659 a.u., freq(imag)=i579.80
C       -1.908623   -0.622083   -0.161519
C       -1.726938    0.780633    0.051502
C       -2.937990    1.538340    0.112593
C       -4.182608    0.940656   -0.031494
C       -4.322583   -0.436188   -0.249075
C       -3.165218   -1.208282   -0.318572
H       -2.886684    2.609641    0.265769
H       -5.069888    1.568686    0.017680
H       -5.300917   -0.889376   -0.373423
H       -3.229056   -2.278876   -0.501059
N       -0.486498    1.316755    0.188075
C       -0.401756    2.749363    0.418491
H       -0.970567    3.058940    1.311236
H        0.639084    3.030668    0.578676
H       -0.784366    3.341622   -0.431309
S       -0.454908   -1.662529   -0.235782
C       -0.374338   -2.319167    1.485303
H       -1.243103   -2.959314    1.655831
H        0.541291   -2.909873    1.576258
H       -0.364624   -1.495107    2.199990
Pd       1.168993    0.125401   -0.205738
C        2.928186   -1.046535   -0.624570
C        3.476723    0.246584   -0.478624
H        2.786176   -1.460731   -1.619464
H        3.062017   -1.770476    0.177512
H        2.224568    1.337460   -0.230225
H        3.720781    0.781724   -1.394967
C        4.310973    0.627088    0.728457
H        3.944743    0.137138    1.634970
H        5.346233    0.303017    0.558129
H        4.319676    1.707134    0.899382

31
Pd-F-t_090, G=-1070.638964 a.u., freq(imag)=i443.04
C        1.918824   -0.884623   -0.076608
C        1.836695    0.509593   -0.021781
C        3.046480    1.218230   -0.082800
C        4.269310    0.561351   -0.193881
C        4.314070   -0.832177   -0.246645
C        3.130353   -1.563540   -0.187415
H        3.035090    2.302323   -0.042438
H        5.185421    1.141282   -0.238705
H        5.262202   -1.352822   -0.333149
H        3.141364   -2.647469   -0.226255
N        0.559742    1.237162    0.097624
C        0.381380    2.147189   -1.080120
H       -0.570138    2.670969   -0.978327
H        1.189037    2.885417   -1.138136
H        0.372997    1.553018   -1.995563
C        0.549253    2.035480    1.366688
H       -0.403469    2.561315    1.443907
H        0.660967    1.360395    2.216947
H        1.363499    2.768690    1.380349
Cl       0.455477   -1.897318   -0.005209
Pd      -1.224185   -0.080391    0.163213
C       -2.994670   -1.279947    0.269781
C       -3.619992   -0.018844    0.218778
H       -2.908035   -1.794357    1.225214
H       -2.995308   -1.907753   -0.620313
H       -2.295788    1.071160    0.284005
H       -3.944688    0.408685    1.167038
C       -4.313875    0.505273   -1.014124
H       -3.866471    0.117445   -1.932795
H       -5.358404    0.168734   -0.973655
H       -4.324026    1.597311   -1.051991

31
Pd-F-t_091, G=-710.276009 a.u., freq(imag)=i547.11
C       -1.780001   -0.981535    0.059439
C       -1.827234    0.409380    0.028158
C       -3.097782    0.997984    0.099331
C       -4.245046    0.211543    0.196304
C       -4.147755   -1.181881    0.224166
C       -2.896465   -1.793947    0.154792
H       -3.193866    2.078744    0.078795
H       -5.217259    0.690379    0.250018
H       -5.040401   -1.794082    0.299455
H       -2.777000   -2.871847    0.173190
N       -0.597777    1.208579   -0.075594
C       -0.456019    2.098829    1.118480
H        0.477606    2.657693    1.031627
H       -1.289782    2.807536    1.185260
H       -0.431707    1.489018    2.023378
C       -0.618976    2.031413   -1.325261
H        0.316291    2.589906   -1.394781
H       -0.713463    1.372729   -2.190406
H       -1.456571    2.738729   -1.318961
F       -0.545066   -1.611109   -0.008785
Pd       1.159426   -0.147566   -0.158693
C        2.846374   -1.426801   -0.266980
C        3.540903   -0.193482   -0.246870
H        2.723122   -1.954864   -1.211535
H        2.827214   -2.039260    0.634197
H        2.359762    0.879644   -0.278145
H        3.892337    0.182824   -1.208360
C        4.302512    0.293141    0.965335
H        3.847023   -0.048713    1.898195
H        5.317548   -0.120413    0.907049
H        4.392494    1.382063    0.987752

33
Pd-F-t_092, G=-724.343236 a.u., freq(imag)=i437.26
C       -3.875565   -1.673198    0.139907
C       -2.547286   -1.809982    0.441808
C       -1.442517   -0.890303    0.304026
C       -4.565485   -0.549440   -0.390521
C       -1.594598    0.540333    0.023562
C       -4.049886    0.696486   -0.638464
C       -2.731720    1.180439   -0.404171
H       -4.485120   -2.558484    0.305090
H       -2.214916   -2.781600    0.798419
H       -5.619859   -0.696688   -0.608265
H       -4.739764    1.438411   -1.031742
O       -0.283770   -1.376044    0.467457
N       -0.359103    1.303204    0.240860
C       -0.251400    1.638136    1.700589
H       -0.287685    0.722747    2.293297
H        0.701322    2.140519    1.877136
H       -1.075006    2.300269    1.997693
H       -2.628975    2.241281   -0.606143
C       -0.234140    2.547922   -0.562713
H        0.769017    2.945703   -0.408523
H       -0.367002    2.316350   -1.621058
H       -0.955426    3.315211   -0.253620
Pd       1.324836   -0.109347   -0.130211
C        2.818183   -1.585403   -0.402543
C        3.599749   -0.441212   -0.664439
H        2.453989   -2.189864   -1.230841
H        2.919571   -2.095726    0.554092
H        2.471818    0.858383   -0.630407
H        3.773287   -0.191378   -1.710323
C        4.615545    0.095923    0.315431
H        4.328122   -0.103701    1.351015
H        5.569178   -0.412421    0.121782
H        4.783577    1.168680    0.191618

31
Pd-F-t_093, G=-685.877464 a.u., freq(imag)=i568.88
C       -3.984689   -1.325177    0.227826
C       -2.706197   -1.857831    0.135966
C       -1.565367   -1.020427    0.036794
C       -1.795723    0.378191    0.036497
C       -3.086105    0.905446    0.128550
C       -4.190968    0.061397    0.225283
H       -4.837129   -1.996841    0.302753
H       -2.540130   -2.931276    0.137209
H       -3.235908    1.982961    0.125236
H       -5.192091    0.475687    0.297286
O       -0.358909   -1.539051   -0.050861
N       -0.608107    1.254245   -0.068935
C       -0.663979    2.080525   -1.303529
H       -1.534931    2.750058   -1.291569
H        0.246831    2.679825   -1.380105
H       -0.736822    1.420309   -2.169456
C       -0.484445    2.132402    1.123931
H       -1.348207    2.805664    1.211162
H       -0.429162    1.510113    2.018780
H        0.426883    2.730005    1.040448
Pd       1.109697   -0.100734   -0.168833
C        2.699069   -1.477907   -0.276740
C        3.405907   -0.251577   -0.239155
H        2.572717   -2.002604   -1.220517
H        2.642561   -2.093639    0.618578
H        2.284569    0.999183   -0.279581
H        3.804931    0.113842   -1.184318
C        4.174107    0.185732    0.991678
H        3.668501   -0.131653    1.907862
H        5.168223   -0.280074    0.970823
H        4.311436    1.270233    1.028528

35
Pd-F-t_094, G=-725.538068 a.u., freq(imag)=i486.60
C       -2.939784    1.540986   -0.178487
C       -1.756443    0.809507   -0.061551
C       -1.784790   -0.594114   -0.026759
C       -3.020732   -1.241981   -0.108725
C       -4.206760   -0.519133   -0.225328
C       -4.161717    0.872536   -0.260289
H       -2.923792    2.623082   -0.207663
H       -3.062347   -2.326052   -0.080942
H       -5.154919   -1.042646   -0.287956
H       -5.076042    1.450171   -0.351397
C       -0.365984   -2.279113   -1.075076
H        0.578606   -2.815988   -0.971397
H       -1.183731   -3.006674   -1.133491
H       -0.349049   -1.686860   -1.991627
C       -0.447557    2.863729    0.029192
H        0.606183    3.116672    0.125036
H       -0.842453    3.260991   -0.909987
H       -1.005249    3.261847    0.881361
N       -0.536340   -1.367843    0.098853
C       -0.545244   -2.164674    1.365136
H       -1.370960   -2.885730    1.370900
H        0.399393   -2.704778    1.450660
H       -0.655471   -1.489255    2.215316
O       -0.510836    1.423316    0.024967
Pd       1.168100    0.014051    0.160298
C        2.869183    1.294311    0.245939
C        3.547166    0.055987    0.220162
H        2.775041    1.826113    1.191450
H        2.857424    1.903902   -0.657086
H        2.324416   -1.058192    0.274822
H        3.899176   -0.330071    1.176675
C        4.282007   -0.448182   -0.999821
H        3.818213   -0.102960   -1.927401
H        5.305051   -0.052096   -0.959472
H        4.352922   -1.538588   -1.019581

39
Pd-F-t_095, G=-1031.601299 a.u., freq(imag)=i603.91
C       -1.761425   -0.873671    0.061286
C       -1.913341    0.522810    0.043034
C       -3.203566    1.075021    0.110930
C       -4.328737    0.260809    0.195480
C       -4.170868   -1.126267    0.213526
C       -2.897666   -1.688501    0.147328
H       -3.329521    2.154273    0.097324
H       -5.319106    0.702144    0.246903
H       -5.039047   -1.774852    0.279413
H       -2.801316   -2.769059    0.163828
N       -0.419169   -1.501793   -0.005814
P       -0.425437    1.581263   -0.068625
C       -0.178079   -2.309364    1.228818
H       -0.921550   -3.107735    1.337638
H        0.813675   -2.760309    1.169437
H       -0.227490   -1.655682    2.101621
C       -0.330288   -2.380933   -1.211498
H        0.662469   -2.831884   -1.248817
H       -1.078429   -3.181573   -1.180993
H       -0.489008   -1.779271   -2.108323
C       -0.510856    2.727561    1.371819
H        0.331541    3.424689    1.324456
H       -1.444142    3.299952    1.373957
H       -0.438348    2.158566    2.302637
C       -0.690942    2.676993   -1.526097
H       -1.618549    3.250982   -1.432856
H        0.149474    3.373377   -1.607445
H       -0.732466    2.075844   -2.438417
Pd       1.259089   -0.018590   -0.151987
C        3.006522   -1.316896   -0.271429
C        3.640828   -0.050444   -0.271904
H        2.910571   -1.859339   -1.209345
H        3.042125   -1.919643    0.634302
H        2.500492    1.012673   -0.270114
H        3.983238    0.316819   -1.240069
C        4.424686    0.452002    0.925025
H        3.979609    0.119324    1.866789
H        5.440425    0.042625    0.863280
H        4.505402    1.542131    0.938348

33
Pd-F-t_096, G=-1047.309487 a.u., freq(imag)=i126.82
C        4.114931   -1.478437   -0.206969
C        2.771779   -1.757048   -0.123705
C        1.603821   -0.920350   -0.032242
C        4.769754   -0.222906   -0.226471
C        1.653888    0.523216   -0.006187
C        4.169439    1.010039   -0.161856
C        2.787470    1.311285   -0.063518
H        4.764117   -2.348487   -0.266085
H        2.525996   -2.815838   -0.127272
H        5.853899   -0.243659   -0.298967
H        4.824510    1.876654   -0.187678
N        0.367311    1.264523    0.095890
C        0.178217    2.149421   -1.100684
H        0.177512    1.535869   -2.003382
H       -0.784541    2.651364   -1.008006
H        0.966451    2.908036   -1.176906
H        2.600595    2.380194   -0.027327
C        0.335556    2.075432    1.358000
H       -0.628318    2.580076    1.419053
H        0.445474    1.408482    2.214986
H        1.132435    2.828586    1.378096
S        0.137715   -1.796751    0.045232
Pd      -1.436974   -0.011290    0.176204
C       -3.115836   -1.359814    0.310598
C       -3.801189   -0.146719    0.168884
H       -3.015691   -1.812266    1.294400
H       -3.039754   -2.034014   -0.540170
H       -2.446457    1.214582    0.280395
H       -4.167066    0.329422    1.075966
C       -4.457230    0.283921   -1.117457
H       -3.955296   -0.135448   -1.993435
H       -5.491219   -0.087251   -1.108111
H       -4.500073    1.371156   -1.216257

31
Pd-F-t_097, G=-1008.865203 a.u., freq(imag)=i459.92
C        1.792730   -0.942248   -0.067491
C        1.840288    0.462957   -0.028815
C        3.066746    1.135933   -0.100049
C        4.263924    0.434363   -0.212482
C        4.230919   -0.963165   -0.253272
C        3.017480   -1.634823   -0.181713
H        3.094277    2.221652   -0.067627
H        5.206407    0.971197   -0.267227
H        5.154656   -1.529519   -0.340958
H        2.991595   -2.720276   -0.212800
N        0.587479    1.247206    0.092793
C        0.430750    2.149208   -1.083481
H       -0.503049    2.705780   -0.984597
H        1.266390    2.857676   -1.157372
H        0.396083    1.543158   -1.990400
C        0.606479    2.047273    1.350550
H       -0.328092    2.605126    1.433903
H        0.697933    1.367173    2.199115
H        1.449523    2.750792    1.361725
S        0.291436   -1.870821    0.022346
Pd      -1.198613   -0.029274    0.170362
C       -2.885290   -1.327635    0.268477
C       -3.501736   -0.058699    0.211252
H       -2.806040   -1.848799    1.218596
H       -2.863577   -1.953094   -0.620821
H       -2.241881    1.208916    0.290245
H       -3.873958    0.351726    1.147539
C       -4.207748    0.428528   -1.035919
H       -3.706199    0.074383   -1.940840
H       -5.233031    0.033672   -1.038393
H       -4.267416    1.519578   -1.076186

35
Pd-F-t_098, G=-1048.529964 a.u., freq(imag)=i239.53
C        1.865740    0.741695   -0.168778
C        1.823593   -0.645215    0.037232
C        3.034222   -1.336258    0.182039
C        4.254601   -0.667096    0.118683
C        4.289159    0.710459   -0.102365
C        3.095389    1.409421   -0.253677
H        3.033471   -2.408886    0.344581
H        5.177440   -1.227037    0.233210
H        5.236920    1.235266   -0.166920
H        3.109790    2.478066   -0.446502
N        0.546866   -1.389261    0.093586
C        0.397275   -2.047230    1.430835
H       -0.552208   -2.583357    1.455404
H        1.213551   -2.754361    1.617641
H        0.401964   -1.283420    2.210399
C        0.518125   -2.427714   -0.988197
H       -0.431488   -2.961411   -0.937640
H        0.607127   -1.936993   -1.958851
H        1.338589   -3.144382   -0.870891
S        0.369468    1.720455   -0.375779
C        0.288943    2.614372    1.232671
H        1.163947    3.261329    1.321294
H       -0.613135    3.230252    1.204557
H        0.242849    1.915558    2.068773
Pd      -1.217604   -0.108581   -0.218822
C       -2.959206    1.110346   -0.602303
C       -3.600297   -0.114570   -0.366748
H       -2.815405    1.454636   -1.624037
H       -2.994064    1.881290    0.165578
H       -2.219788   -1.335267   -0.149802
H       -3.868542   -0.711087   -1.236693
C       -4.350809   -0.422216    0.903906
H       -3.943515    0.117996    1.762622
H       -5.391492   -0.100616    0.762098
H       -4.366174   -1.491277    1.128571

25
Pd-F-t_099, G=-1050.028612 a.u., freq(imag)=i62.65
C        3.823786    1.721047    0.137528
C        4.688972    0.596162    0.213897
C        4.336660   -0.730462    0.207723
C        2.458213    1.773950    0.040608
C        3.036329   -1.294252    0.124804
C        1.452695    0.734289   -0.015561
C        1.815987   -0.676341    0.030838
H        4.321724    2.687430    0.158693
H        5.750066    0.819347    0.284902
H        5.142696   -1.455716    0.274061
H        2.003433    2.760068   -0.005920
H        3.010894   -2.380933    0.138360
O        0.252198    1.112486   -0.106250
Cl       0.435825   -1.802343   -0.049557
Pd      -1.468611   -0.181954   -0.225425
C       -2.890118    1.389275   -0.476478
C       -3.776845    0.375892   -0.094051
H       -2.797664    1.660938   -1.526168
H       -2.578572    2.139801    0.248166
H       -2.640011   -1.189481   -0.342154
H       -4.319220   -0.137590   -0.886244
C       -4.326208    0.217788    1.295536
H       -3.691648    0.691984    2.048425
H       -5.312573    0.701889    1.321030
H       -4.476463   -0.832007    1.559825

25
Pd-F-t_100, G=-689.664188 a.u., freq(imag)=i86.49
C        3.860347    1.498291    0.170115
C        4.645923    0.315312    0.236921
C        4.212667   -0.988775    0.208042
C        2.500607    1.656664    0.062133
C        2.879362   -1.461472    0.104794
C        1.443410    0.681797   -0.016808
C        1.726877   -0.739472    0.012145
H        4.427479    2.425209    0.210421
H        5.718346    0.468428    0.320505
H        4.971752   -1.763074    0.270631
H        2.117804    2.673311    0.026597
H        2.740915   -2.539998    0.097539
O        0.248661    1.086800   -0.113521
F        0.583908   -1.501882   -0.075110
Pd      -1.423544   -0.277369   -0.261642
C       -2.927322    1.172921   -0.578614
C       -3.703922    0.157529    0.005301
H       -2.960766    1.326838   -1.655392
H       -2.599798    2.020883    0.020827
H       -2.514636   -1.357910   -0.430794
H       -4.304405   -0.455816   -0.664165
C       -4.089139    0.115955    1.455904
H       -3.420973    0.712180    2.082353
H       -5.104997    0.526875    1.544034
H       -4.125014   -0.907909    1.837538

29
Pd-F-t_101, G=-704.929127 a.u., freq(imag)=i82.48
C       -3.811753   -1.724145    0.157924
C       -4.613777   -0.560926    0.242199
C       -4.181625    0.743718    0.226105
C       -2.447760   -1.839387    0.046101
C       -2.861864    1.250033    0.122933
C       -1.405780   -0.852684   -0.020342
C       -1.658599    0.590943    0.014690
H       -4.353383   -2.666674    0.186064
H       -5.684749   -0.721378    0.327954
H       -4.949443    1.509003    0.301466
H       -2.039717   -2.845430   -0.003656
H       -2.813341    2.332772    0.133749
O       -0.480213    1.300366   -0.077626
O       -0.215788   -1.280783   -0.116348
C       -0.490367    2.748797   -0.099812
H       -1.066684    3.105701   -0.957504
H       -0.899241    3.135005    0.837707
H        0.551445    3.042171   -0.202144
Pd       1.408089    0.089954   -0.224572
C        2.917619   -1.373034   -0.475738
C        3.723882   -0.296307   -0.077699
H        2.862158   -1.648703   -1.526964
H        2.658364   -2.150729    0.240752
H        2.511864    1.182715   -0.330364
H        4.246938    0.249987   -0.860409
C        4.251883   -0.116929    1.318693
H        3.636027   -0.628539    2.062583
H        5.261937   -0.548701    1.352108
H        4.342579    0.937752    1.590442

27
Pd-F-t_102, G=-932.391913 a.u., freq(imag)=i580.71
C       -3.997293   -1.567560    0.180942
C       -2.709710   -2.007784    0.108729
C       -1.624568   -1.060627    0.031505
C       -1.973402    0.391794    0.036983
C       -3.354311    0.785753    0.115064
C       -4.329994   -0.161833    0.184424
H       -4.807432   -2.289095    0.237873
H       -2.454386   -3.061868    0.105290
H       -3.610970    1.840289    0.118155
H       -5.373570    0.129848    0.243463
O       -0.428689   -1.460452   -0.037823
C       -1.086493    3.172781   -0.045977
H       -1.630614    3.420433    0.872296
H       -0.182083    3.783372   -0.098243
H       -1.720705    3.402381   -0.909606
P       -0.606746    1.402802   -0.053053
Pd       1.218344   -0.041502   -0.161473
C        2.829228   -1.458495   -0.288927
C        3.608063   -0.280493   -0.252045
H        2.641936   -1.954972   -1.239365
H        2.738862   -2.073669    0.605220
H        2.501045    0.910637   -0.265250
H        3.984271    0.084689   -1.208246
C        4.396446    0.133687    0.970353
H        3.908964   -0.183882    1.895793
H        5.378230   -0.353513    0.915402
H        4.565546    1.212698    1.007021

33
Pd-F-t_103, G=-1010.990217 a.u., freq(imag)=i606.60
C       -3.825365   -2.038005    0.133830
C       -2.462260   -2.109141    0.056002
C       -1.451693   -1.068594    0.003467
C       -4.673357   -0.894894    0.187425
C       -1.748726    0.362353    0.027343
C       -4.299744    0.423755    0.172418
C       -2.983595    0.963743    0.100247
H       -4.340675   -2.995347    0.158531
H       -2.017881   -3.100727    0.025935
H       -5.738973   -1.101053    0.246953
H       -5.097924    1.159811    0.221132
O       -0.256294   -1.486737   -0.066710
C       -0.360488    2.553882    1.411199
H       -0.298250    1.963448    2.329462
H        0.482935    3.251498    1.394007
H       -1.291633    3.129957    1.413132
H       -2.974435    2.052769    0.104795
C       -0.519735    2.558550   -1.492494
H        0.320802    3.255990   -1.565774
H       -0.558370    1.970880   -2.413838
H       -1.445514    3.134293   -1.390600
P       -0.227739    1.442120   -0.054143
Pd       1.447052   -0.195204   -0.157817
C        2.999310   -1.674229   -0.278354
C        3.798607   -0.502454   -0.245428
H        2.820808   -2.178614   -1.225552
H        2.910500   -2.286356    0.617468
H        2.812838    0.670901   -0.242696
H        4.209179   -0.174136   -1.201312
C        4.621899   -0.133560    0.974454
H        4.118029   -0.421702    1.901043
H        5.574521   -0.674140    0.920055
H        4.846941    0.935573    1.012009

23
Pd-F-t_104, G=-949.337167 a.u., freq(imag)=i516.65
C        1.731205    0.814670    0.045828
C        1.943058   -0.690632    0.015887
C        3.282556   -1.192686    0.084623
C        4.328877   -0.322355    0.174492
C        4.133667    1.118511    0.203729
C        2.897378    1.672902    0.143062
H        3.441008   -2.265895    0.063528
H        5.343842   -0.704622    0.226391
H        5.011587    1.753547    0.276228
H        2.728644    2.744080    0.163128
O        0.582318    1.288498   -0.011714
S        0.619947   -1.696078   -0.094082
Pd      -1.140552   -0.052691   -0.167072
C       -2.743823    1.360424   -0.265287
C       -3.528442    0.187435   -0.243620
H       -2.567046    1.873112   -1.209465
H       -2.656529    1.964419    0.637085
H       -2.392462   -1.016888   -0.293562
H       -3.901160   -0.170094   -1.203912
C       -4.303180   -0.257361    0.974430
H       -3.818814    0.053940    1.903482
H       -5.292946    0.215118    0.928048
H       -4.456198   -1.339092    0.994527

25
Pd-F-t_105, G=-988.273504 a.u., freq(imag)=i642.24
C        3.908829    1.569593    0.161156
C        4.700201    0.412330    0.188662
C        4.243116   -0.896770    0.141710
C        2.534298    1.693689    0.084119
C        2.931521   -1.381420    0.058113
C        1.485297    0.724721    0.008876
C        1.690148   -0.733597   -0.003359
H        4.451849    2.512026    0.206964
H        5.775647    0.557577    0.252904
H        5.008758   -1.669714    0.173722
H        2.138498    2.706461    0.077040
H        2.855338   -2.466488    0.036235
O        0.301225    1.202308   -0.050800
S        0.281775   -1.749580   -0.102218
Pd      -1.375740   -0.051653   -0.169127
C       -2.919125    1.421470   -0.243877
C       -3.678369    0.224328   -0.221689
H       -2.780158    1.955181   -1.180911
H       -2.837113    2.018345    0.662374
H       -2.673976   -0.994965   -0.275412
H       -4.109444   -0.093710   -1.171090
C       -4.467327   -0.188433    1.007576
H       -3.943272    0.093213    1.925033
H       -5.438104    0.323362    0.993787
H       -4.653749   -1.265911    1.033380

29
Pd-F-t_106, G=-1027.922804 a.u., freq(imag)=i500.08
C       -3.877944   -1.740206    0.396998
C       -4.700547   -0.640227    0.022519
C       -4.297229    0.619677   -0.338369
C       -2.514287   -1.830689    0.455607
C       -2.971350    1.128999   -0.418852
C       -1.474071   -0.864015    0.159524
C       -1.756681    0.527857   -0.182492
H       -4.415123   -2.646194    0.667385
H       -5.771058   -0.828015    0.029650
H       -5.077390    1.331584   -0.593667
H       -2.093046   -2.785262    0.760567
H       -2.917909    2.172350   -0.723667
O       -0.288275   -1.296832    0.229209
S       -0.306877    1.605193   -0.402482
C       -0.295313    2.509714    1.204665
H       -0.212937    1.816471    2.042490
H        0.577152    3.166454    1.174975
H       -1.202831    3.111764    1.283020
Pd       1.414394   -0.081231   -0.219672
C        2.903106   -1.602690   -0.121661
C        3.749538   -0.500180   -0.361058
H        2.641261   -2.269053   -0.941096
H        2.841550   -2.023824    0.880500
H        2.690295    0.792652   -0.571915
H        4.081337   -0.349473   -1.387982
C        4.632108    0.097976    0.709973
H        4.189617   -0.002475    1.704511
H        5.584600   -0.447462    0.702664
H        4.854595    1.151375    0.522390

23
Pd-F-t_107, G=-1011.571370 a.u., freq(imag)=i596.18
C        1.990986    0.571271    0.087379
C        1.708297   -0.806095   -0.061391
C        2.859684   -1.641001   -0.056670
C        4.140763   -1.125961    0.082699
C        4.360324    0.251286    0.226307
C        3.263878    1.111335    0.228044
H        2.689631   -2.707821   -0.168425
H        4.987704   -1.807901    0.079755
H        5.364019    0.649908    0.335099
H        3.391269    2.184221    0.336793
O        0.513116   -1.327382   -0.197137
Cl       0.584356    1.695526    0.090207
Pd      -1.140547   -0.087166   -0.185515
C       -2.946587    1.043941   -0.208804
C       -3.458675   -0.273530   -0.238696
H       -2.926670    1.631452   -1.124214
H       -2.991251    1.608444    0.721139
H       -2.173458   -1.273265   -0.378986
H       -3.805359   -0.641601   -1.203908
C       -4.119061   -0.907282    0.968547
H       -3.668939   -0.554513    1.900230
H       -5.181182   -0.629390    0.970792
H       -4.057238   -1.998563    0.944504

23
Pd-F-t_108, G=-651.201704 a.u., freq(imag)=i615.24
C        1.862000    0.658667    0.082801
C        1.718019   -0.734760   -0.055052
C        2.940515   -1.449971   -0.031352
C        4.161438   -0.795654    0.116661
C        4.235009    0.596223    0.248658
C        3.051388    1.341153    0.230669
H        2.888648   -2.529959   -0.134102
H        5.075908   -1.383756    0.129325
H        5.191101    1.096814    0.363642
H        3.045741    2.422611    0.328613
O        0.552024   -1.332904   -0.196158
F        0.663608    1.404209    0.063171
Pd      -1.054581   -0.029661   -0.178108
C       -2.777865    1.197839   -0.186259
C       -3.373229   -0.090605   -0.242878
H       -2.725963    1.802200   -1.089952
H       -2.798682    1.748267    0.753453
H       -2.220682   -1.097244   -0.363411
H       -3.753840   -0.405087   -1.215329
C       -4.098863   -0.686033    0.949513
H       -3.632298   -0.382918    1.890541
H       -5.134705   -0.323752    0.943884
H       -4.123617   -1.778552    0.910443

27
Pd-F-t_109, G=-666.458055 a.u., freq(imag)=i381.76
C       -2.698730   -1.762262    0.120333
C       -1.573535   -0.916967    0.021655
C       -1.836374    0.477315    0.040314
C       -3.116667    1.004130    0.145302
C       -4.209668    0.132800    0.240489
C       -3.989123   -1.245008    0.227501
H       -2.520275   -2.833589    0.107264
H       -3.281004    2.076588    0.155767
H       -5.213975    0.536966    0.323360
H       -4.831630   -1.928547    0.300807
O       -0.349874   -1.403625   -0.085102
O       -0.674619    1.272879   -0.055424
C       -0.819611    2.689181   -0.133587
H        0.185775    3.095477   -0.234135
H       -1.424288    2.963992   -1.005391
H       -1.288725    3.075895    0.778336
Pd       1.118000    0.040771   -0.195987
C        2.647329   -1.377319   -0.339862
C        3.393117   -0.188519   -0.181242
H        2.544254   -1.828195   -1.323863
H        2.509312   -2.048034    0.505527
H        2.237916    1.170353   -0.308953
H        3.847287    0.232637   -1.076107
C        4.073024    0.170221    1.120753
H        3.514560   -0.208402    1.980947
H        5.072133   -0.286460    1.131615
H        4.198043    1.250372    1.234498

31
Pd-F-t_110, G=-972.525165 a.u., freq(imag)=i689.18
C       -3.935347   -1.717674    0.196010
C       -2.613305   -2.121292    0.107044
C       -1.558234   -1.169461    0.030183
C       -1.928677    0.208673    0.049858
C       -3.277298    0.594317    0.140464
C       -4.287545   -0.355872    0.213930
H       -4.716758   -2.472774    0.253061
H       -2.344650   -3.173598    0.093215
H       -3.535411    1.652592    0.153359
H       -5.328267   -0.053735    0.283926
O       -0.315826   -1.586404   -0.054162
C       -0.855956    2.485835   -1.479658
H       -1.825175    2.987337   -1.381647
H       -0.066836    3.242465   -1.541092
H       -0.852568    1.900938   -2.403525
C       -0.664249    2.501768    1.397098
H       -1.637877    3.003676    1.422498
H       -0.538942    1.927097    2.318880
H        0.125989    3.257964    1.345310
P       -0.538167    1.357684   -0.049838
Pd       1.216394   -0.176974   -0.162330
C        2.834435   -1.586841   -0.276888
C        3.547103   -0.359670   -0.262683
H        2.682891   -2.116750   -1.213604
H        2.780350   -2.188034    0.628070
H        2.518808    0.805203   -0.264477
H        3.950429   -0.024720   -1.218850
C        4.357662    0.061293    0.951299
H        3.858624   -0.234684    1.878434
H        5.335810   -0.434566    0.915541
H        4.527017    1.141910    0.978990

25
Pd-F-t_111, G=-988.270274 a.u., freq(imag)=i367.33
C        4.192806    0.999954    0.234252
C        4.722813   -0.280146    0.173171
C        3.998052   -1.473732    0.039740
C        2.855677    1.415741    0.181310
C        2.633622   -1.667673   -0.059688
C        1.653662    0.706885    0.054983
C        1.531760   -0.755335   -0.059823
H        4.913161    1.809179    0.338549
H        5.804474   -0.370073    0.233947
H        4.593381   -2.384607    0.009279
H        2.718155    2.492610    0.251306
H        2.295369   -2.696362   -0.157303
O        0.378667   -1.295902   -0.170386
S        0.188435    1.643398    0.031750
Pd      -1.377228   -0.162342   -0.195031
C       -3.107484    1.074645   -0.239872
C       -3.670997   -0.215909   -0.198115
H       -3.066787    1.617906   -1.180562
H       -3.094594    1.683578    0.661541
H       -2.326694   -1.434403   -0.372642
H       -4.038487   -0.626515   -1.136053
C       -4.312588   -0.774849    1.052494
H       -3.820817   -0.400942    1.954719
H       -5.364889   -0.459766    1.080442
H       -4.288007   -1.867517    1.072579

27
Pd-F-t_112, G=-989.461408 a.u., freq(imag)=i600.53
C       -1.944193    0.409750   -0.192810
C       -1.618073   -0.927154    0.168898
C       -2.720211   -1.790530    0.420987
C       -4.028048   -1.347098    0.300934
C       -4.321433   -0.026225   -0.077669
C       -3.268679    0.845725   -0.330462
H       -2.496115   -2.814609    0.705260
H       -4.842122   -2.041462    0.497524
H       -5.349456    0.307345   -0.180770
H       -3.464802    1.870576   -0.638189
O       -0.392666   -1.379668    0.271628
S       -0.590030    1.541949   -0.507165
C       -0.522545    2.504070    1.063617
H        0.332347    3.182190    0.998635
H       -1.444900    3.081702    1.159683
H       -0.407679    1.832368    1.915481
Pd       1.158335   -0.092039   -0.226795
C        2.670263   -1.561699   -0.008758
C        3.453810   -0.424134   -0.312193
H        2.453519   -2.295154   -0.781270
H        2.610980   -1.918178    1.017431
H        2.410602    0.840377   -0.617412
H        3.820930   -0.340233   -1.334253
C        4.308807    0.257269    0.737455
H        3.835162    0.216813    1.722284
H        5.272319   -0.265168    0.799617
H        4.509445    1.303542    0.490185

27
Pd-F-t_113, G=-1051.217954 a.u., freq(imag)=i57.82
C        4.260742    0.620882    0.304425
C        3.049198    1.305872    0.184157
C        1.871335    0.600207   -0.067933
C        1.938327   -0.793681   -0.182650
C        3.138602   -1.482608   -0.062004
C        4.311428   -0.765835    0.181133
H        5.166386    1.185434    0.500971
H        3.032823    2.383262    0.293411
H        3.152632   -2.563054   -0.157347
H        5.253085   -1.295647    0.277213
O        0.634936    1.220111   -0.213042
C        0.612969    2.661424   -0.374534
H       -0.405592    2.910762   -0.663895
H        0.869623    3.150759    0.568646
H        1.308651    2.948437   -1.166297
Cl       0.463277   -1.737047   -0.500440
Pd      -1.217401    0.067250    0.176873
C       -2.889318   -1.215065    0.577147
C       -3.599582   -0.013000    0.497847
H       -2.653458   -1.639489    1.551401
H       -2.917702   -1.908730   -0.262400
H       -2.098726    1.249153    0.632582
H       -3.835706    0.489863    1.434628
C       -4.367905    0.436480   -0.710404
H       -4.019868   -0.042594   -1.628810
H       -5.419570    0.157060   -0.553309
H       -4.342115    1.522123   -0.834233

27
Pd-F-t_114, G=-690.855207 a.u., freq(imag)=i307.93
C       -4.271229    0.278352    0.285510
C       -3.138932    1.090180    0.157210
C       -1.882193    0.500659    0.019709
C       -1.808086   -0.892647    0.017362
C       -2.910331   -1.712621    0.142439
C       -4.165237   -1.111473    0.278861
H       -5.243202    0.748744    0.391765
H       -3.248446    2.167664    0.166085
H       -2.781973   -2.789704    0.131741
H       -5.049165   -1.731904    0.379049
O       -0.690567    1.202912   -0.117351
F       -0.555397   -1.478685   -0.119073
C       -0.760885    2.647434   -0.182529
H        0.261673    2.988720   -0.327480
H       -1.382061    2.949321   -1.029707
H       -1.161438    3.042651    0.754677
Pd       1.179246    0.001039   -0.205800
C        2.839629   -1.301960   -0.358912
C        3.576974   -0.126271   -0.126366
H        2.766414   -1.696818   -1.371464
H        2.711612   -2.018688    0.452398
H        2.282112    1.087764   -0.273004
H        3.996921    0.374791   -0.998572
C        4.187953    0.227074    1.201623
H        3.659461   -0.236650    2.037994
H        5.220737   -0.148447    1.195422
H        4.239193    1.307258    1.358912

35
Pd-F-t_115, G=-1012.172747 a.u., freq(imag)=i32.80
C        3.104683   -1.456538    0.261775
C        1.873460   -0.825677    0.071266
C        1.781506    0.578426    0.052175
C        2.956016    1.327830    0.220174
C        4.189547    0.709047    0.407636
C        4.255059   -0.683030    0.429271
H        3.188920   -2.535022    0.284950
H        2.904743    2.413135    0.204994
H        5.086394    1.305814    0.537032
H        5.207016   -1.183392    0.577673
C        0.342706    2.438210   -1.692948
H       -0.577919    3.007111   -1.858575
H        1.175961    3.140497   -1.588825
H        0.519708    1.802287   -2.564729
C        0.810421   -3.006331   -0.203738
H       -0.191673   -3.369091   -0.412476
H        1.486574   -3.270450   -1.020659
H        1.169690   -3.412251    0.745438
C        0.003136    2.602033    1.191890
H        0.838895    3.308865    1.201222
H       -0.927389    3.167522    1.076935
H       -0.024065    2.071934    2.147939
O        0.696920   -1.561654   -0.110582
P        0.157705    1.387374   -0.188175
Pd      -1.286884   -0.581398   -0.254371
C       -3.119591    0.477818   -0.761157
C       -3.499296   -0.292683    0.335681
H       -3.343270    0.138523   -1.769931
H       -2.937411    1.541647   -0.639600
H       -2.044804   -1.963455   -0.326702
H       -3.992907   -1.240878    0.140631
C       -3.590610    0.212883    1.744918
H       -3.034163    1.142472    1.892868
H       -4.648663    0.404442    1.974384
H       -3.242153   -0.534705    2.464151

29
Pd-F-t_116, G=-1027.895404 a.u., freq(imag)=i48.11
C       -4.039730   -1.475436    0.171938
C       -4.690085   -0.270950    0.504771
C       -4.109214    0.976542    0.583923
C       -2.703638   -1.705974   -0.090505
C       -2.772817    1.349462    0.328176
C       -1.564158   -0.846833   -0.128819
C       -1.664407    0.594649   -0.021171
H       -4.672036   -2.359093    0.135890
H       -5.753938   -0.334169    0.715650
H       -4.761331    1.799606    0.863476
H       -2.451309   -2.743705   -0.292104
H       -2.598172    2.413214    0.436691
O       -0.482814    1.255184   -0.281579
C       -0.479990    2.693415   -0.510568
H       -1.268918    2.954306   -1.219633
H       -0.603600    3.225379    0.436154
H        0.495450    2.911154   -0.936973
S       -0.064243   -1.651119   -0.345783
Pd       1.495373    0.212915   -0.252946
C        3.214787   -1.051844   -0.509706
C        3.733732   -0.052373    0.320051
H        3.418616   -1.032980   -1.577912
H        2.939840   -2.015503   -0.087226
H        2.402639    1.494989   -0.219949
H        4.322072    0.732404   -0.148998
C        3.876922   -0.180889    1.809393
H        3.216010   -0.945332    2.226119
H        4.916041   -0.466377    2.027130
H        3.693453    0.769833    2.317444

27
Pd-F-t_117, G=-989.447721 a.u., freq(imag)=i174.64
C       -4.277728    0.499062    0.258597
C       -3.092612    1.227079    0.123777
C       -1.875063    0.554426    0.021538
C       -1.798024   -0.851212    0.049221
C       -3.008774   -1.552534    0.185588
C       -4.231947   -0.893607    0.288885
H       -5.223021    1.027524    0.339131
H       -3.136719    2.309409    0.102596
H       -2.970230   -2.637745    0.208444
H       -5.146666   -1.470702    0.393338
O       -0.661132    1.248241   -0.115368
C       -0.708217    2.677794   -0.211208
H        0.320451    3.004393   -0.342678
H       -1.312022    2.980545   -1.073230
H       -1.124070    3.107180    0.706617
S       -0.280082   -1.756902   -0.085746
Pd       1.208484    0.111778   -0.208615
C        2.846800   -1.231039   -0.333375
C        3.483547    0.005252   -0.111672
H        2.811599   -1.653973   -1.333672
H        2.737815   -1.935946    0.487012
H        2.174226    1.390714   -0.323563
H        3.923970    0.498320   -0.974728
C        4.066711    0.387080    1.228467
H        3.507031   -0.063225    2.052705
H        5.102337    0.022021    1.278130
H        4.087247    1.470372    1.372180

31
Pd-F-t_118, G=-1029.108838 a.u., freq(imag)=i40.79
C       -4.219368    0.649453   -0.352330
C       -3.054527    1.344468   -0.010787
C       -1.854432    0.648199    0.118051
C       -1.817427   -0.741515   -0.095897
C       -2.989044   -1.418425   -0.445722
C       -4.194230   -0.725976   -0.570132
H       -5.148220    1.201760   -0.455008
H       -3.099822    2.416024    0.138786
H       -2.948111   -2.488438   -0.625097
H       -5.099510   -1.257591   -0.843544
O       -0.656394    1.274692    0.462929
C       -0.698025    2.669777    0.853223
H        0.301372    2.905036    1.212361
H       -0.948799    3.296750   -0.006584
H       -1.426936    2.800077    1.656661
S       -0.284932   -1.671553    0.036421
C       -0.208957   -2.019929    1.844034
H        0.715672   -2.574518    2.022395
H       -0.209680   -1.093429    2.419865
H       -1.064440   -2.641676    2.115520
Pd       1.201347    0.325077   -0.271618
C        2.800448   -0.790550   -1.216093
C        3.533130    0.194168   -0.556950
H        2.587673   -0.693821   -2.278633
H        2.745372   -1.795228   -0.803139
H        1.948183    1.671288   -0.487247
H        3.843887    1.061152   -1.135459
C        4.217386    0.006958    0.765277
H        3.825076   -0.848302    1.321857
H        5.285188   -0.169136    0.572153
H        4.151483    0.904082    1.387325

31
Pd-F-t_119, G=-1357.290726 a.u., freq(imag)=i586.42
C       -4.421838    0.223165    0.187058
C       -3.251054    0.973375    0.101162
C       -1.987583    0.357544    0.039087
C       -1.969110   -1.040788    0.067821
C       -3.120314   -1.816930    0.153081
C       -4.355762   -1.170993    0.212997
H       -5.382711    0.725565    0.233462
H       -3.319063    2.057510    0.081681
H       -3.055893   -2.899445    0.172188
H       -5.262952   -1.763264    0.279703
P       -0.448844    1.360976   -0.075038
C       -0.526503    2.512830    1.360839
H        0.327946    3.195176    1.314829
H       -1.449735    3.100759    1.356058
H       -0.468177    1.944862    2.293358
C       -0.696711    2.443773   -1.544753
H        0.154681    3.126105   -1.630462
H       -0.744237    1.832246   -2.449941
H       -1.615685    3.032351   -1.460663
Cl      -0.422758   -1.950680   -0.005880
Pd       1.341073   -0.182497   -0.150422
C        3.126950   -1.405658   -0.257685
C        3.729873   -0.120994   -0.247379
H        3.029152   -1.944158   -1.198259
H        3.146794   -2.009537    0.648203
H        2.579075    0.855565   -0.257906
H        4.076569    0.250774   -1.213210
C        4.490152    0.394043    0.960619
H        4.045172    0.045628    1.896480
H        5.515834    0.009896    0.904300
H        4.544795    1.485557    0.978019

33
Pd-F-t_120, G=-1333.963177 a.u., freq(imag)=i629.50
C       -4.151423   -1.708862    0.169676
C       -2.797673   -1.933990    0.099589
C       -1.677281   -1.031881    0.030289
C       -4.864651   -0.482653    0.194998
C       -1.801126    0.408455    0.022081
C       -4.333917    0.782888    0.153384
C       -2.964677    1.152914    0.076382
H       -4.765933   -2.604888    0.211783
H       -2.506870   -2.981449    0.094753
H       -5.947212   -0.561558    0.253601
H       -5.036503    1.611649    0.182123
C       -0.281005    2.525452    1.373977
H       -0.248043    1.945057    2.300199
H        0.600883    3.172933    1.344321
H       -1.178044    3.152860    1.370272
H       -2.826219    2.232101    0.057383
C       -0.434733    2.487785   -1.535794
H        0.444038    3.135254   -1.615558
H       -0.497374    1.883611   -2.445129
H       -1.328069    3.115171   -1.454129
S       -0.162607   -1.841819   -0.043009
P       -0.203152    1.386513   -0.074682
Pd       1.523937   -0.147124   -0.153813
C        3.220981   -1.507014   -0.264179
C        3.907806   -0.274183   -0.222123
H        3.096955   -2.020848   -1.214386
H        3.184377   -2.126912    0.629382
H        2.748211    0.915431   -0.244289
H        4.275987    0.111529   -1.172312
C        4.662896    0.181780    1.008210
H        4.174270   -0.151761    1.927763
H        5.666357   -0.261125    0.975808
H        4.779902    1.267910    1.043249

31
Pd-F-t_121, G=-1295.517643 a.u., freq(imag)=i700.97
C       -4.412948    0.100251    0.209102
C       -3.273860    0.893859    0.121144
C       -1.995668    0.316718    0.046220
C       -1.841124   -1.088548    0.058360
C       -3.008344   -1.877134    0.148134
C       -4.267076   -1.293110    0.221909
H       -5.397627    0.554910    0.266834
H       -3.379709    1.977147    0.110492
H       -2.908587   -2.958690    0.158766
H       -5.146643   -1.928816    0.290247
P       -0.484151    1.329357   -0.071737
C       -0.559997    2.502336    1.354741
H        0.279657    3.202032    1.296190
H       -1.498737    3.066810    1.363254
H       -0.477265    1.936241    2.286649
C       -0.742262    2.438271   -1.527627
H        0.094695    3.139330   -1.605281
H       -0.773378    1.831387   -2.436732
H       -1.677714    3.001982   -1.443532
S       -0.271513   -1.912007   -0.033661
Pd       1.309402   -0.123985   -0.158557
C        3.031044   -1.444211   -0.260361
C        3.654434   -0.174547   -0.236939
H        2.925629   -1.979013   -1.200033
H        3.013747   -2.049491    0.642752
H        2.496038    1.004532   -0.259990
H        4.027965    0.202001   -1.188378
C        4.408813    0.308219    0.987613
H        3.915544   -0.017351    1.907921
H        5.420309   -0.118427    0.973693
H        4.501966    1.397848    1.011642

35
Pd-F-t_122, G=-1335.183246 a.u., freq(imag)=i638.97
C        4.378533    0.443300   -0.307909
C        3.209551    1.164392   -0.070789
C        1.957167    0.528984   -0.060339
C        1.908448   -0.856616   -0.296580
C        3.078520   -1.578976   -0.557751
C        4.312427   -0.929787   -0.553370
H        5.336912    0.953210   -0.310475
H        3.276465    2.234251    0.107309
H        3.025302   -2.642326   -0.772139
H        5.217861   -1.494539   -0.752921
P        0.410388    1.482757    0.224930
C        0.436815    2.829731   -1.031852
H       -0.427419    3.481745   -0.871965
H        1.350951    3.427797   -0.961337
H        0.366996    2.399513   -2.034615
C        0.658568    2.357379    1.827781
H       -0.201966    3.006860    2.015503
H        0.727481    1.629980    2.641198
H        1.567686    2.967100    1.814983
S        0.344418   -1.773488   -0.332812
C        0.462560   -2.744987    1.226364
H        0.541991   -2.086392    2.092125
H       -0.446966   -3.346610    1.290588
H        1.329482   -3.405903    1.165971
Pd      -1.336658   -0.069953    0.084538
C       -3.112501   -1.331992   -0.013087
C       -3.726169   -0.064324    0.113533
H       -3.054384   -1.982645    0.856699
H       -3.099053   -1.821200   -0.985115
H       -2.528021    1.001930    0.323671
H       -4.100415    0.196308    1.103667
C       -4.428068    0.606190   -1.049122
H       -3.938759    0.380973   -2.000590
H       -5.454632    0.221535   -1.093824
H       -4.484876    1.690936   -0.927701

25
Pd-F-t_123, G=-1372.994388 a.u., freq(imag)=i43.46
C        4.090091    1.493358    0.171949
C        4.843178    0.298095    0.255312
C        4.356061   -0.988279    0.238828
C        2.729865    1.674263    0.057648
C        3.008894   -1.406815    0.137282
C        1.627233    0.752379   -0.013654
C        1.847733   -0.668793    0.031273
H        4.670596    2.412022    0.201529
H        5.920206    0.415217    0.340365
H        5.080870   -1.794150    0.311592
H        2.410105    2.711635    0.010837
H        2.872359   -2.484942    0.144847
S        0.097257    1.505420   -0.155263
Cl       0.415042   -1.732628   -0.065018
Pd      -1.567958   -0.294565   -0.269821
C       -3.201055    1.082917   -0.656524
C       -3.845189    0.130214    0.132705
H       -3.315431    1.063015   -1.737893
H       -2.891149    2.028835   -0.218029
H       -2.539992   -1.510376   -0.404637
H       -4.432401   -0.630406   -0.376775
C       -4.081486    0.266394    1.608123
H       -3.421051    1.005070    2.069739
H       -5.121524    0.590476    1.756730
H       -3.970290   -0.690859    2.125317

29
Pd-F-t_124, G=-1350.892369 a.u., freq(imag)=i325.63
C       -4.170821   -1.460024    0.334167
C       -4.867941   -0.282233   -0.036375
C       -4.319468    0.931434   -0.373586
C       -2.817836   -1.694050    0.406241
C       -2.946752    1.283965   -0.421351
C       -1.678087   -0.854461    0.141986
C       -1.801174    0.548891   -0.174548
H       -4.797981   -2.311144    0.587787
H       -5.952475   -0.353125   -0.048147
H       -5.009193    1.730127   -0.632509
H       -2.542450   -2.701774    0.706322
H       -2.771954    2.317968   -0.711470
S       -0.179018   -1.675142    0.245284
S       -0.283500    1.546684   -0.366519
C       -0.275064    2.446970    1.242667
H       -0.224602    1.747026    2.077336
H        0.616207    3.077975    1.228011
H       -1.166872    3.073596    1.307988
Pd       1.498720   -0.014984   -0.240509
C        3.133790   -1.437279   -0.222308
C        3.875082   -0.255754   -0.371025
H        2.933853   -2.060851   -1.090601
H        3.103825   -1.931638    0.746755
H        2.615942    1.077516   -0.561816
H        4.180320    0.016096   -1.379897
C        4.667763    0.363012    0.753016
H        4.225972    0.149674    1.730006
H        5.675275   -0.073705    0.732634
H        4.776337    1.444041    0.637486

23
Pd-F-t_125, G=-1334.562926 a.u., freq(imag)=i649.61
C        3.235052    1.350749    0.180940
C        2.035433    0.651596    0.070581
C        1.937643   -0.743843   -0.009058
C        3.175247   -1.429925    0.030848
C        4.387764   -0.761409    0.140455
C        4.428949    0.635468    0.216523
H        3.229470    2.434667    0.237600
H        3.154802   -2.514115   -0.027671
H        5.310846   -1.334232    0.166888
H        5.373998    1.162823    0.302245
S        0.454274   -1.693108   -0.151091
Cl       0.544188    1.651904    0.031001
Pd      -1.246336   -0.031263   -0.165024
C       -3.015783    1.209626   -0.212787
C       -3.587214   -0.088125   -0.235296
H       -2.955816    1.784503   -1.133908
H       -3.039335    1.782401    0.712405
H       -2.431868   -1.107190   -0.308261
H       -3.956638   -0.434227   -1.201227
C       -4.318014   -0.652226    0.970260
H       -3.851722   -0.325733    1.903729
H       -5.353536   -0.289494    0.955013
H       -4.342770   -1.745413    0.959954

27
Pd-F-t_126, G=-1312.450318 a.u., freq(imag)=i648.06
C       -1.952311    0.465512   -0.303053
C       -1.893669   -0.881420    0.109335
C       -3.115885   -1.589878    0.133914
C       -4.312484   -0.990380   -0.239584
C       -4.344174    0.344381   -0.662203
C       -3.155469    1.066341   -0.697505
H       -3.103594   -2.629319    0.448687
H       -5.230669   -1.571791   -0.210853
H       -5.276770    0.808911   -0.968109
H       -3.150756    2.099589   -1.035809
S       -0.462955    1.475571   -0.346935
S       -0.417783   -1.731677    0.586713
C       -0.623916    2.384637    1.245897
H       -0.691549    1.677704    2.074004
H        0.264124    3.011665    1.357738
H       -1.516227    3.013633    1.204832
Pd       1.269901   -0.124589    0.137280
C        3.013363    1.123638   -0.207048
C        3.603862   -0.136060    0.045976
H        3.019878    1.882847    0.571539
H        2.954607    1.487378   -1.230644
H        2.425835   -1.198581    0.473494
H        4.043678   -0.278205    1.032498
C        4.233751   -0.955254   -1.063848
H        3.684742   -0.838767   -2.002267
H        5.262570   -0.605631   -1.220929
H        4.272081   -2.019727   -0.816802

27
Pd-F-t_127, G=-1374.219284 a.u., freq(imag)=i514.66
C       -3.106301   -1.630605    0.030602
C       -1.961482   -0.846957   -0.070973
C       -1.960014    0.511733    0.265083
C       -3.154837    1.076772    0.734101
C       -4.313299    0.307648    0.836802
C       -4.288414   -1.041892    0.484262
H       -3.074643   -2.681738   -0.235163
H       -3.166202    2.123040    1.024495
H       -5.228838    0.761823    1.201496
H       -5.184482   -1.648447    0.568784
S       -0.517094    1.584679    0.160582
C       -0.740470    2.332222   -1.510006
H       -1.671184    2.902964   -1.511428
H        0.104645    3.007219   -1.663592
H       -0.756932    1.564455   -2.284461
Cl      -0.484728   -1.664381   -0.647560
Pd       1.319821    0.025082   -0.121638
C        3.069886   -1.210712   -0.334204
C        3.709093   -0.045639    0.136987
H        3.099653   -1.445279   -1.396770
H        2.922943   -2.048733    0.345830
H        2.469017    1.066248    0.191876
H        4.182309    0.589652   -0.612309
C        4.233918    0.089260    1.546410
H        3.651325   -0.501015    2.258215
H        5.266132   -0.284730    1.553012
H        4.259892    1.129418    1.880188

29
Pd-F-t_128, G=-643.159020 a.u., freq(imag)=i605.33
C        3.402131    0.448637    0.195874
C        1.392071    1.967138    0.161492
C        3.498358   -0.897664    0.102036
C        1.288400   -0.418644   -0.021772
H        4.363907   -1.542181    0.116262
N        2.199077   -1.403602   -0.029813
N        2.037588    0.732602    0.118541
C        1.896961   -2.830079   -0.159813
H        2.382730   -3.230396   -1.053350
H        2.254062   -3.365199    0.723808
H        0.817309   -2.943581   -0.246991
H        2.027133    2.846229    0.272574
H        4.157892    1.210907    0.307394
N        0.120232    1.997422    0.069852
C       -0.579942    3.277754    0.111218
H       -1.153560    3.398306   -0.812177
H       -1.281729    3.271452    0.950100
H        0.109317    4.122868    0.222223
Pd      -0.738441   -0.001907   -0.142243
C       -2.846149    0.387372   -0.289685
C       -2.868914   -1.029212   -0.323155
H       -2.981030    0.941032   -1.216655
H       -3.155728    0.895538    0.622232
H       -1.362745   -1.483839   -0.308493
H       -2.999870   -1.487740   -1.303639
C       -3.372970   -1.849490    0.847755
H       -3.126890   -1.380503    1.804232
H       -4.465113   -1.917226    0.770562
H       -2.975323   -2.867764    0.841344

25
Pd-F-t_129, G=-623.746069 a.u., freq(imag)=i550.40
C       -3.408282   -0.471015    0.207473
C       -1.477599   -2.092250    0.200353
C       -3.425352    0.873471    0.093272
C       -1.236256    0.282477   -0.019354
H       -4.252251    1.567528    0.095293
N       -2.094761    1.306429   -0.043298
N       -2.055509   -0.833168    0.137513
C       -1.720305    2.715094   -0.193558
H       -2.184495    3.124449   -1.094320
H       -2.053057    3.279004    0.681490
H       -0.636217    2.772963   -0.279199
O       -0.265064   -2.236156    0.120097
H       -2.165558   -2.935808    0.324378
H       -4.204988   -1.189188    0.328429
Pd       0.779937   -0.246403   -0.131148
C        2.834049   -0.803279   -0.264000
C        2.988123    0.609023   -0.326337
H        2.903164   -1.390976   -1.177774
H        3.077970   -1.324716    0.660738
H        1.600844    1.140269   -0.321365
H        3.178351    1.024953   -1.317366
C        3.577235    1.397383    0.829768
H        3.289856    0.972566    1.795223
H        4.669875    1.354843    0.747663
H        3.282115    2.449633    0.803633

25
Pd-F-t_130, G=-946.714769 a.u., freq(imag)=i619.55
C       -3.448791   -0.123535    0.188932
C       -1.736460   -1.929083    0.188231
C       -3.338198    1.215231    0.081827
C       -1.212223    0.420719   -0.022207
H       -4.094599    1.985419    0.082832
N       -1.971202    1.520691   -0.045322
N       -2.136135   -0.619871    0.124878
C       -1.476843    2.892649   -0.185875
H       -1.900588    3.343101   -1.087063
H       -1.767826    3.477385    0.690493
H       -0.391628    2.859426   -0.264936
H       -2.541855   -2.652280    0.303278
H       -4.309783   -0.764296    0.301779
S       -0.164159   -2.404188    0.099154
Pd       0.774156   -0.133598   -0.140017
C        2.867873   -0.650159   -0.295429
C        2.988180    0.757682   -0.316413
H        2.946988   -1.206746   -1.227034
H        3.131674   -1.190761    0.612086
H        1.460156    1.320175   -0.307465
H        3.132438    1.219467   -1.293166
C        3.528709    1.536904    0.863669
H        3.253660    1.074029    1.815141
H        4.623576    1.543016    0.791197
H        3.191007    2.576411    0.863888

28
Pd-F-t_131, G=-625.943393 a.u., freq(imag)=i360.94
C       -2.042692    0.527401    0.095814
C       -3.424762    0.380163    0.200492
C       -3.970515   -0.905976    0.188003
C       -3.113895   -1.996335    0.070972
C       -1.737615   -1.768406   -0.029382
N       -1.209528   -0.540285   -0.017284
H       -5.043498   -1.048308    0.267828
H       -4.058669    1.256668    0.289346
H       -3.491736   -3.012886    0.056032
H       -1.041116   -2.594435   -0.122509
C       -1.400685    1.846517    0.099100
H       -2.033800    2.732810    0.187641
N       -0.126507    1.947185   -0.001214
C        0.509984    3.261160   -0.000319
H        1.218934    3.308060    0.831483
H        1.073442    3.379388   -0.930499
H       -0.223035    4.070212    0.093029
Pd       0.877783    0.077573   -0.162595
C        1.855898   -1.813788   -0.348263
C        2.997364   -0.994226   -0.289231
H        1.529898   -2.201982   -1.311520
H        1.584294   -2.400114    0.528656
H        2.348452    0.646367   -0.278024
H        3.468128   -0.731916   -1.235465
C        3.876041   -0.895037    0.933426
H        3.312914   -1.057576    1.856081
H        4.642686   -1.677610    0.857688
H        4.392593    0.065842    0.995420

26
Pd-F-t_132, G=-587.434855 a.u., freq(imag)=i571.20
C        2.251763    0.267694    0.115361
C        3.563740   -0.242313    0.179376
C        3.450445   -1.629505    0.040559
C        2.075894   -1.909835   -0.102590
N        1.356292   -0.774504   -0.057962
H        4.471106    0.334521    0.310024
H        4.252963   -2.356004    0.040891
H        1.594699   -2.870959   -0.233550
C        1.709839    1.571140    0.189525
H        2.371548    2.432310    0.323982
N        0.418993    1.751688    0.097364
C       -0.138363    3.087569    0.170967
H        0.644548    3.848089    0.302115
H       -0.696211    3.320206   -0.744721
H       -0.838811    3.164403    1.012088
Pd      -0.616427   -0.105853   -0.161537
C       -2.625654    0.588999   -0.276649
C       -2.804652   -0.813440   -0.329781
H       -2.709363    1.173161   -1.190295
H       -2.859259    1.116140    0.646710
H       -1.298683   -1.543129   -0.369879
H       -3.006470   -1.244548   -1.309207
C       -3.379031   -1.587768    0.840064
H       -3.057978   -1.161033    1.794301
H       -4.474960   -1.537636    0.792742
H       -3.088360   -2.641797    0.818693

24
Pd-F-t_133, G=-606.523761 a.u., freq(imag)=i473.16
C        2.044968    0.666609    0.131201
C        3.430089    0.553322    0.215402
C        4.008625   -0.715453    0.102184
C        3.174028   -1.810770   -0.089991
C        1.786870   -1.615541   -0.164058
N        1.229796   -0.406594   -0.056246
H        5.085029   -0.839079    0.163017
H        4.039657    1.439223    0.365651
H        3.575173   -2.814327   -0.183988
H        1.111935   -2.450393   -0.313605
C        1.363522    1.968117    0.238931
H        1.976788    2.867408    0.392521
O        0.139634    2.072911    0.161915
Pd      -0.868582    0.128969   -0.148104
C       -2.886495    0.764335   -0.258447
C       -3.120326   -0.625766   -0.315726
H       -2.928084    1.353695   -1.172940
H       -3.084598    1.301107    0.668553
H       -1.561268   -1.269523   -0.380753
H       -3.292030   -1.055381   -1.302462
C       -3.667191   -1.413537    0.850457
H       -3.371572   -0.982067    1.810119
H       -4.762789   -1.385365    0.784903
H       -3.363676   -2.462882    0.820455

26
Pd-F-t_134, G=-607.674935 a.u., freq(imag)=i529.91
C       -1.767788    1.590931    0.100511
H       -2.464585    2.428441    0.181519
N       -0.497791    1.787102   -0.005993
C        0.020971    3.153408   -0.020029
H        0.722197    3.279025    0.810514
H        0.566658    3.319781   -0.953737
H       -0.781892    3.894084    0.067926
C       -2.329980    0.271619    0.117295
C       -3.598316   -0.234681    0.213705
O       -1.430677   -0.780024    0.012278
C       -3.484975   -1.657506    0.166704
H       -4.508234    0.342275    0.307129
C       -2.160019   -1.942228    0.044631
H       -4.290047   -2.376565    0.217319
H       -1.592713   -2.856865   -0.028834
Pd       0.714665    0.026723   -0.158200
C        1.970494   -1.684512   -0.335930
C        2.983049   -0.697972   -0.303644
H        1.695243   -2.130715   -1.290436
H        1.802200   -2.294235    0.551355
H        2.152039    0.675294   -0.283869
H        3.409214   -0.405852   -1.264065
C        3.868378   -0.476041    0.901818
H        3.349235   -0.702227    1.836636
H        4.727415   -1.153410    0.812316
H        4.257733    0.544098    0.946792

28
Pd-F-t_135, G=-912.541266 a.u., freq(imag)=i520.04
C       -2.152084    0.312422    0.098424
C       -3.509273   -0.021797    0.193442
C       -3.898528   -1.359902    0.172942
C       -2.918494   -2.341232    0.056911
C       -1.583603   -1.943425   -0.033195
N       -1.196626   -0.660719   -0.013579
H       -4.948180   -1.626885    0.245862
H       -4.246546    0.769140    0.281674
H       -3.167696   -3.396350    0.035280
H       -0.796427   -2.682598   -0.124832
C       -1.722311    1.706232    0.114011
H       -2.491088    2.469259    0.204069
C        0.238565    3.854462    0.027293
H        0.892936    4.089535    0.872900
H        0.750383    4.150942   -0.893931
H       -0.695954    4.413704    0.122116
P       -0.089093    2.048288   -0.009604
Pd       0.922775   -0.042425   -0.161841
C        1.904719   -1.968975   -0.319047
C        3.051920   -1.151593   -0.296094
H        1.553778   -2.368102   -1.268735
H        1.636668   -2.525849    0.577614
H        2.448014    0.410090   -0.284187
H        3.513521   -0.927937   -1.257735
C        3.957349   -1.050857    0.909946
H        3.405928   -1.181691    1.844765
H        4.703885   -1.852162    0.836839
H        4.496326   -0.100842    0.944304

24
Pd-F-t_136, G=-929.493979 a.u., freq(imag)=i194.99
C        2.100333    0.537463    0.117737
C        3.482012    0.326084    0.198715
C        3.986359   -0.972442    0.099336
C        3.088565   -2.017893   -0.078178
C        1.715930   -1.737688   -0.150706
N        1.225082   -0.497981   -0.056174
H        5.054223   -1.155913    0.159444
H        4.146153    1.173043    0.337197
H        3.425264   -3.045651   -0.162067
H        0.995191   -2.533847   -0.288905
C        1.563427    1.881892    0.217279
H        2.287487    2.684463    0.356460
S       -0.029650    2.276573    0.135639
Pd      -0.865887   -0.017680   -0.169221
C       -2.941034    0.545653   -0.325590
C       -3.111694   -0.844654   -0.292880
H       -2.995185    1.071323   -1.276893
H       -3.168177    1.131360    0.563666
H       -1.351936   -1.506007   -0.376659
H       -3.225869   -1.355849   -1.247105
C       -3.587971   -1.592141    0.924612
H       -3.325282   -1.077560    1.852456
H       -4.683389   -1.654523    0.867606
H       -3.204409   -2.614506    0.959994

22
Pd-F-t_137, G=-568.033662 a.u., freq(imag)=i631.48
C        2.229217    0.459104    0.146171
C        3.551872   -0.046129    0.192278
C        3.449243   -1.419248   -0.000747
C        2.068650   -1.705036   -0.158030
N        1.339323   -0.588797   -0.071030
H        4.453421    0.533309    0.347321
H        4.255057   -2.141459   -0.028456
H        1.601026   -2.667320   -0.327598
C        1.679917    1.743624    0.270516
H        2.338228    2.606361    0.442611
O        0.433953    1.966526    0.192765
Pd      -0.631837    0.112632   -0.145834
C       -2.597133    0.881606   -0.223426
C       -2.848735   -0.508844   -0.339485
H       -2.643403    1.512460   -1.108326
H       -2.790732    1.380379    0.724649
H       -1.427560   -1.251881   -0.410875
H       -3.083316   -0.879906   -1.336971
C       -3.463260   -1.302869    0.797672
H       -3.122451   -0.933169    1.768585
H       -4.554645   -1.195147    0.752280
H       -3.226632   -2.368569    0.730511

22
Pd-F-t_138, G=-891.016334 a.u., freq(imag)=i560.58
C        2.298165    0.241028    0.123214
C        3.564920   -0.421531    0.165165
C        3.311462   -1.769135    0.003077
C        1.896954   -1.898467   -0.133932
N        1.294983   -0.714112   -0.063433
H        4.524367    0.061763    0.298803
H        4.027364   -2.580363   -0.018931
H        1.325508   -2.806876   -0.278388
C        1.970271    1.580079    0.231812
H        2.770997    2.304101    0.376278
S        0.380982    2.176058    0.152437
Pd      -0.672519   -0.011148   -0.161678
C       -2.665926    0.739150   -0.276754
C       -2.890359   -0.654645   -0.324303
H       -2.716666    1.324290   -1.191689
H       -2.869039    1.280004    0.645329
H       -1.360795   -1.447931   -0.382090
H       -3.096519   -1.086710   -1.301983
C       -3.472196   -1.410144    0.852651
H       -3.132836   -0.988617    1.802811
H       -4.567039   -1.331624    0.815100
H       -3.209812   -2.471403    0.831401

22
Pd-F-t_139, G=-588.254375 a.u., freq(imag)=i72.12
C        2.288257    0.565441    0.207686
C        3.609703    0.195297    0.288405
C        3.664931   -1.206761    0.058017
C        2.380289   -1.620777   -0.151052
O        1.521760   -0.563409   -0.064975
H        4.442479    0.856224    0.489158
H        4.545771   -1.832827    0.047272
H        1.929461   -2.578683   -0.362166
C        1.564694    1.793732    0.330261
H        2.140617    2.702890    0.546554
O        0.330364    1.865456    0.202207
Pd      -0.712598   -0.030881   -0.234479
C       -2.633514    0.843280   -0.455152
C       -3.048914   -0.471332   -0.199351
H       -2.638355    1.222573   -1.475533
H       -2.673687    1.588419    0.338215
H       -1.354721   -1.397940   -0.571927
H       -3.320487   -1.084071   -1.057444
C       -3.512520   -0.964619    1.140170
H       -3.144758   -0.346480    1.962839
H       -4.611242   -0.925326    1.143673
H       -3.230137   -2.006189    1.313652

22
Pd-F-t_140, G=-911.234024 a.u., freq(imag)=i538.58
C       -2.001582   -1.930823    0.040520
C       -3.356643   -1.787627    0.157364
C       -3.609753   -0.394689    0.206824
C       -2.389932    0.252319    0.117204
O       -1.390303   -0.712776    0.014020
H       -1.350365   -2.788735   -0.031974
H       -4.081029   -2.588415    0.201848
H       -4.571900    0.091572    0.297201
C       -2.016372    1.609772    0.110767
H       -2.834988    2.324100    0.194125
S       -0.471803    2.212117   -0.010939
Pd       0.767873    0.129982   -0.158752
C        2.070574   -1.573880   -0.323651
C        3.059799   -0.562613   -0.304778
H        1.795346   -2.030185   -1.273277
H        1.913332   -2.173972    0.572082
H        2.216948    0.762016   -0.290443
H        3.476776   -0.275717   -1.271453
C        3.946577   -0.311983    0.895228
H        3.437029   -0.542620    1.834271
H        4.820838   -0.969315    0.805907
H        4.311117    0.717591    0.930297

33
Pd-F-t_141, G=-758.247157 a.u., freq(imag)=i661.71
C       -2.841558    0.854959    0.082006
C       -1.484534   -1.242876    0.046824
C       -2.683341   -1.957142    0.140393
C       -3.922679   -1.274469    0.202528
C       -4.039915    0.100373    0.176489
C       -2.469934    2.185135    0.025071
C       -0.545084    0.980519   -0.067678
H       -2.657974   -3.038826    0.165031
H       -4.827244   -1.874062    0.274583
H       -4.998928    0.602068    0.225053
H       -3.064575    3.084326    0.039923
N       -1.081061    2.220864   -0.064708
N       -1.627997    0.154129    0.022327
C       -0.310436    3.451248   -0.145518
H       -0.599338    4.020150   -1.035128
H       -0.484315    4.065127    0.744148
H        0.745634    3.188671   -0.207423
N       -0.215089   -1.649907   -0.024705
C        0.016314   -3.081047   -0.010183
H        1.087244   -3.278322   -0.080392
H       -0.353861   -3.551109    0.916001
H       -0.476510   -3.588604   -0.855863
Pd       1.203382   -0.082260   -0.152306
C        3.048012   -1.184581   -0.246960
C        3.519838    0.152774   -0.247940
H        3.031600   -1.745784   -1.178033
H        3.134006   -1.772844    0.664591
H        2.279868    1.139315   -0.264039
H        3.854701    0.547552   -1.207094
C        4.237740    0.731626    0.958671
H        3.797045    0.366303    1.890576
H        5.289809    0.419724    0.931373
H        4.209748    1.825532    0.970126

37
Pd-F-t_142, G=-797.922987 a.u., freq(imag)=i600.20
C       -2.808720    1.058415    0.074978
C       -1.620640   -1.090318    0.060253
C       -2.812495   -1.737292    0.149674
C       -4.044221   -0.997685    0.204744
C       -4.050326    0.367569    0.168750
C       -2.385213    2.365447    0.013262
C       -0.509204    1.083416   -0.065868
H       -2.839171   -2.820560    0.179809
H       -4.977064   -1.546318    0.275786
H       -4.972848    0.935823    0.209317
H       -2.947160    3.285992    0.021933
N       -1.003839    2.342631   -0.070463
N       -1.623572    0.295061    0.023834
C       -0.186121    3.552866   -0.154622
H       -0.457971    4.121052   -1.047905
H       -0.345385    4.169111    0.733990
H        0.860115    3.256431   -0.213107
N       -0.298044   -1.694095   -0.003855
C       -0.028450   -2.490639    1.231618
H       -0.734640   -3.324479    1.326625
H        0.985761   -2.889239    1.174713
H       -0.113307   -1.842215    2.105373
C       -0.178921   -2.562700   -1.214114
H        0.836023   -2.961062   -1.258296
H       -0.888474   -3.398093   -1.172996
H       -0.371895   -1.966305   -2.107513
Pd       1.225066   -0.015705   -0.147288
C        3.099827   -1.074728   -0.257989
C        3.574110    0.263143   -0.264296
H        3.088149   -1.632276   -1.192523
H        3.219773   -1.664658    0.649630
H        2.329673    1.161830   -0.263055
H        3.878164    0.661104   -1.233237
C        4.296880    0.857828    0.929939
H        3.890042    0.483780    1.873370
H        5.352259    0.565042    0.871555
H        4.254050    1.950347    0.937209

29
Pd-F-t_143, G=-738.856239 a.u., freq(imag)=i650.18
C       -2.847407    0.639525    0.086320
C       -1.425943   -1.422241    0.040773
C       -2.592920   -2.170486    0.132041
C       -3.856816   -1.527877    0.198738
C       -4.017871   -0.158582    0.178743
C       -2.514231    1.980212    0.034976
C       -0.552577    0.831790   -0.064805
H       -2.510933   -3.250366    0.150150
H       -4.741627   -2.156100    0.269123
H       -4.993996    0.309051    0.230676
H       -3.133012    2.863009    0.054203
N       -1.126617    2.054228   -0.055631
N       -1.613499   -0.027077    0.022365
C       -0.389418    3.305913   -0.131659
H       -0.692889    3.869804   -1.019458
H       -0.580086    3.911483    0.760093
H        0.673594    3.072835   -0.193812
O       -0.208376   -1.829326   -0.028828
Pd       1.206211   -0.235239   -0.154568
C        3.011588   -1.371225   -0.253597
C        3.524705   -0.043934   -0.252575
H        2.969846   -1.931096   -1.184662
H        3.072587   -1.965661    0.655869
H        2.361684    0.913696   -0.264356
H        3.883922    0.331938   -1.211629
C        4.268684    0.503082    0.955494
H        3.819495    0.147235    1.886949
H        5.308659    0.155360    0.920935
H        4.278135    1.597320    0.972822

37
Pd-F-t_144, G=-1084.569897 a.u., freq(imag)=i560.27
C       -2.772390    1.337590    0.070650
C       -1.802729   -0.921428    0.071282
C       -3.059947   -1.438242    0.166114
C       -4.213932   -0.583776    0.216574
C       -4.076812    0.774495    0.169840
C       -2.235173    2.600869    0.000016
C       -0.481672    1.153782   -0.070556
H       -3.194946   -2.514249    0.203978
H       -5.198564   -1.032366    0.292143
H       -4.935339    1.436206    0.206195
H       -2.712731    3.568006    0.002597
N       -0.864058    2.455469   -0.083826
N       -1.666144    0.466361    0.024648
C        0.042290    3.600764   -0.174524
H       -0.198317    4.189113   -1.063665
H       -0.062792    4.224041    0.717282
H        1.062613    3.228616   -0.245492
C       -0.163154   -2.883922    1.473915
H       -1.023776   -3.560169    1.487011
H        0.754568   -3.480582    1.463883
H       -0.169511   -2.272760    2.380434
C       -0.348609   -2.955588   -1.430806
H        0.566312   -3.551369   -1.510200
H       -1.199928   -3.631079   -1.299901
H       -0.474959   -2.389440   -2.357567
P       -0.182379   -1.791818   -0.011029
Pd       1.280013    0.075373   -0.155460
C        3.194778   -0.967097   -0.276819
C        3.643526    0.368653   -0.245384
H        3.181558   -1.500412   -1.224227
H        3.303338   -1.578705    0.616564
H        2.253167    1.372344   -0.264676
H        3.920058    0.815880   -1.198872
C        4.307768    0.965352    0.976086
H        3.890599    0.559645    1.901849
H        5.374964    0.710887    0.943543
H        4.226512    2.054973    1.001621

29
Pd-F-t_145, G=-1061.843295 a.u., freq(imag)=i686.10
C       -2.826786    0.899225    0.072250
C       -1.698763   -1.307218    0.061327
C       -2.942459   -1.892410    0.154554
C       -4.127753   -1.105681    0.207262
C       -4.093951    0.266319    0.168116
C       -2.354057    2.191631    0.007292
C       -0.526206    0.835759   -0.069195
H       -3.003189   -2.973896    0.186877
H       -5.084516   -1.615409    0.280483
H       -4.993940    0.869401    0.207673
H       -2.878617    3.133739    0.013527
N       -0.972452    2.115427   -0.076874
N       -1.673995    0.089719    0.022702
C       -0.115953    3.289499   -0.163189
H       -0.365545    3.870037   -1.056766
H       -0.249814    3.916861    0.723599
H        0.918492    2.952749   -0.221983
S       -0.162847   -2.125201   -0.014061
Pd       1.246819   -0.178471   -0.152396
C        3.123424   -1.248018   -0.252471
C        3.569633    0.095418   -0.236801
H        3.106390   -1.798585   -1.189110
H        3.204539   -1.845809    0.652526
H        2.283175    1.083810   -0.259441
H        3.894607    0.510867   -1.190161
C        4.259774    0.678460    0.982799
H        3.815130    0.296975    1.906291
H        5.318105    0.386879    0.967162
H        4.210785    1.771360    1.002064

33
Pd-F-t_146, G=-1101.500492 a.u., freq(imag)=i627.54
C       -2.800680    1.117753    0.074555
C       -1.787019   -1.097873   -0.163307
C       -3.028459   -1.653162   -0.212770
C       -4.200904   -0.832474   -0.093649
C       -4.093262    0.522074    0.048035
C       -2.291638    2.390582    0.177263
C       -0.500613    0.999621   -0.003164
H       -3.127968   -2.724818   -0.345401
H       -5.176367   -1.305235   -0.125457
H       -4.967851    1.157601    0.133294
H       -2.793887    3.340117    0.275754
N       -0.915695    2.283655    0.127945
N       -1.667667    0.281321   -0.029854
C       -0.028005    3.445655    0.188579
H       -0.164010    4.062968   -0.703388
H       -0.256890    4.034072    1.080387
H        1.000394    3.091932    0.236548
S       -0.247362   -2.001836   -0.302247
C       -0.142204   -2.792301    1.361343
H       -0.965355   -3.500489    1.470235
H        0.807527   -3.331970    1.381294
H       -0.165092   -2.040718    2.150879
Pd       1.260699   -0.060609   -0.223463
C        3.169845   -1.051264   -0.501020
C        3.613089    0.286425   -0.377440
H        3.113638   -1.505118   -1.487815
H        3.322923   -1.733406    0.333681
H        2.297562    1.178748   -0.230793
H        3.854814    0.804158   -1.305822
C        4.353816    0.775092    0.851161
H        3.992493    0.288010    1.760932
H        5.415667    0.527652    0.729551
H        4.277780    1.858303    0.977228

28
Pd-F-t_147, G=-1106.368726 a.u., freq(imag)=i523.17
C       -4.143669   -1.334992    0.202874
C       -2.820839   -1.778538    0.150814
C       -1.661253   -1.010154    0.054739
C       -4.661290   -0.034723    0.173569
C       -1.512326    0.374303   -0.013709
C       -3.970659    1.170980    0.082843
C       -2.590777    1.379454   -0.000751
H       -4.881862   -2.129541    0.277511
H       -2.675889   -2.853760    0.189667
H       -5.743630    0.041431    0.228528
H       -4.579008    2.072915    0.075393
C       -0.575394    2.350818   -0.153212
H        0.241881    3.055214   -0.229739
C       -1.932444    2.623591   -0.092232
H       -2.400605    3.598094   -0.111072
N       -0.316265    1.010310   -0.106391
Cl      -0.155848   -1.962058    0.013967
Pd       1.514478   -0.041550   -0.163013
C        3.390429   -1.062678   -0.252892
C        3.881754    0.259464   -0.218714
H        3.364288   -1.596901   -1.201108
H        3.457325   -1.674475    0.645955
H        2.511957    1.177089   -0.284550
H        4.176351    0.697035   -1.172791
C        4.526743    0.860829    1.008405
H        4.113607    0.445684    1.931168
H        5.597608    0.621843    0.972889
H        4.433611    1.949383    1.033623

28
Pd-F-t_148, G=-1106.404351 a.u., freq(imag)=i448.05
C       -2.767941   -2.009767    0.171959
C       -1.630311   -1.244317    0.069233
C       -1.666383    0.172960    0.011093
C       -2.958972    0.790116    0.063289
C       -4.125920   -0.010153    0.169715
C       -4.033041   -1.381146    0.223209
H       -2.693404   -3.091296    0.213025
C       -3.019793    2.204610    0.004520
H       -5.093256    0.481526    0.207683
H       -4.924402   -1.994162    0.304415
C       -1.860016    2.935724   -0.099443
C       -0.629849    2.254216   -0.144216
H       -3.988737    2.694344    0.042277
H       -1.869829    4.018812   -0.147411
H        0.296623    2.809279   -0.225914
N       -0.520875    0.927647   -0.091468
Cl      -0.069892   -2.085816    0.006472
Pd       1.391434   -0.050967   -0.166746
C        3.311508   -0.989444   -0.278595
C        3.754801    0.346115   -0.220980
H        3.297603   -1.506213   -1.236645
H        3.399168   -1.614957    0.608875
H        2.302275    1.227903   -0.286566
H        4.019932    0.817818   -1.167014
C        4.365848    0.956425    1.016594
H        3.973668    0.505796    1.931759
H        5.447349    0.770178    0.978258
H        4.221733    2.038771    1.059576

28
Pd-F-t_149, G=-746.005785 a.u., freq(imag)=i567.95
C       -3.976058   -1.597042    0.192618
C       -2.627068   -1.947914    0.133055
C       -1.546467   -1.082735    0.043342
C       -4.580316   -0.330792    0.178204
C       -1.493736    0.303543   -0.010525
C       -3.983882    0.925803    0.099320
C       -2.621314    1.237879    0.014581
H       -4.661292   -2.437976    0.260355
H       -2.375441   -3.004127    0.158128
H       -5.665134   -0.333740    0.236477
H       -4.660526    1.777719    0.103601
C       -0.655666    2.315900   -0.131861
H        0.122314    3.064578   -0.202640
C       -2.027992    2.516176   -0.065700
H       -2.544421    3.466113   -0.074153
N       -0.326681    0.991363   -0.098909
F       -0.317381   -1.697907   -0.000581
Pd       1.482421   -0.109005   -0.161174
C        3.280681   -1.233421   -0.247493
C        3.856306    0.060261   -0.230139
H        3.216440   -1.776351   -1.189594
H        3.311255   -1.838968    0.658154
H        2.612621    0.997274   -0.278510
H        4.187853    0.455800   -1.191474
C        4.561888    0.620215    0.986387
H        4.129008    0.244211    1.916842
H        5.610856    0.301138    0.940096
H        4.550049    1.712914    1.003575

28
Pd-F-t_150, G=-746.039477 a.u., freq(imag)=i545.61
C       -2.529967   -2.200300    0.153315
C       -1.481049   -1.329425    0.057400
C       -1.630596    0.073207    0.012379
C       -2.961522    0.589285    0.071353
C       -4.055224   -0.311065    0.171441
C       -3.843190   -1.671475    0.211397
H       -2.347416   -3.269098    0.183121
C       -3.109794    1.998605    0.024612
H       -5.062504    0.091509    0.215655
H       -4.681719   -2.355459    0.287659
C       -1.995304    2.800895   -0.073812
C       -0.719172    2.204401   -0.126129
H       -4.105612    2.430632    0.066860
H       -2.076517    3.881457   -0.112090
H        0.171002    2.818255   -0.203939
N       -0.530419    0.889100   -0.084873
F       -0.195094   -1.827646   -0.001080
Pd       1.363389   -0.127583   -0.162158
C        3.218070   -1.150092   -0.264240
C        3.729492    0.169013   -0.240216
H        3.174512   -1.688819   -1.209905
H        3.281224   -1.759817    0.636869
H        2.411344    1.051774   -0.282164
H        4.029325    0.591856   -1.200025
C        4.404671    0.759881    0.977195
H        3.996768    0.355102    1.906817
H        5.469492    0.498742    0.925742
H        4.334473    1.850236    1.000328

30
Pd-F-t_151, G=-702.092612 a.u., freq(imag)=i364.46
C       -2.863653    1.711281    0.095412
C       -1.559741    1.046723    0.012867
C       -3.996815    0.962185    0.177786
C       -1.604851   -0.405933    0.027920
C       -2.817962   -1.177440    0.115465
C       -3.999396   -0.498614    0.189388
C       -2.367176   -2.560962    0.094787
H       -2.984135   -3.447393    0.142631
C       -1.007103   -2.510044    0.002122
H       -4.957877    1.463437    0.238547
H       -4.954754   -1.012177    0.257181
H       -0.297692   -3.324339   -0.040968
N       -0.541113   -1.174143   -0.038736
H       -2.929982    2.792020    0.091330
C       -0.126152    3.004565   -0.102960
H        0.534300    3.258093    0.733260
H        0.413757    3.240537   -1.026336
H       -1.033117    3.610236   -0.046828
N       -0.368833    1.571472   -0.072386
Pd       1.208583    0.089300   -0.171537
C        2.742215   -1.388115   -0.297883
C        3.562643   -0.246784   -0.233881
H        2.571802   -1.871195   -1.258090
H        2.639712   -2.018075    0.584356
H        2.417601    1.106940   -0.278409
H        3.949407    0.138356   -1.176085
C        4.331093    0.144188    1.004316
H        3.823898   -0.175061    1.918436
H        5.307474   -0.356691    0.962342
H        4.515807    1.219902    1.055145

32
Pd-F-t_152, G=-741.017266 a.u., freq(imag)=i527.74
C        3.813064    1.532669    0.197334
C        2.472879    1.838350    0.126925
C        1.326472    0.971371    0.027445
C        4.510013    0.294234    0.195784
C        1.469158   -0.461578   -0.014448
C        3.976467   -0.971015    0.118728
C        2.612297   -1.324808    0.023539
H        4.462941    2.404567    0.267702
H        5.592806    0.367280    0.263941
H        4.679480   -1.803065    0.131723
C        0.713040   -2.528458   -0.135717
H       -0.036836   -3.304674   -0.210188
C        2.087183   -2.648539   -0.056438
H        2.663520   -3.564782   -0.055086
N        0.343067   -1.210979   -0.110190
N        0.075845    1.428682   -0.032095
C       -0.176082    2.860123   -0.004904
H        0.178218    3.328972    0.926238
H        0.302556    3.384255   -0.846463
H       -1.249698    3.036946   -0.075278
H        2.249074    2.899158    0.151398
Pd      -1.399930   -0.096832   -0.168739
C       -3.175079    1.078252   -0.232376
C       -3.705050   -0.230887   -0.218130
H       -3.149466    1.635232   -1.166274
H       -3.216340    1.673975    0.677836
H       -2.415021   -1.333082   -0.291326
H       -4.053051   -0.631182   -1.168985
C       -4.391557   -0.801183    1.006365
H       -3.926932   -0.437522    1.927021
H       -5.442507   -0.482345    1.002870
H       -4.371172   -1.894541    1.018212

32
Pd-F-t_153, G=-741.035456 a.u., freq(imag)=i438.21
C        2.372897    2.114174    0.154396
C        1.283993    1.220487    0.044849
C        1.617503   -0.188504    0.010277
C        2.972237   -0.642808    0.082407
C        4.018277    0.303899    0.191556
C        3.695809    1.650108    0.224654
H        2.189553    3.181697    0.186077
C        3.180332   -2.044239    0.038583
H        5.048079   -0.035631    0.247378
H        4.494106    2.384643    0.308618
C        2.110916   -2.907168   -0.069904
C        0.808878   -2.379152   -0.136260
H        4.196923   -2.426954    0.091511
H        2.252484   -3.982739   -0.105294
H       -0.058030   -3.023005   -0.222743
N        0.578347   -1.067893   -0.096651
N       -0.021227    1.551974   -0.031646
C       -0.356713    2.959052   -0.009640
H        0.108414    3.512055   -0.843926
H       -1.437707    3.086190   -0.093165
H       -0.034100    3.452001    0.923931
Pd      -1.294062   -0.100961   -0.172777
C       -3.143483    0.944667   -0.247276
C       -3.586238   -0.393508   -0.223095
H       -3.141430    1.494774   -1.185134
H       -3.212580    1.543483    0.658606
H       -2.179971   -1.436614   -0.303035
H       -3.896603   -0.828926   -1.170955
C       -4.223896   -1.004713    1.006405
H       -3.785429   -0.601803    1.923498
H       -5.295657   -0.763788    1.004331
H       -4.124094   -2.093480    1.024396

36
Pd-F-t_154, G=-780.680270 a.u., freq(imag)=i457.10
C       -3.935444   -1.353687    0.202647
C       -2.580230   -1.683756    0.140176
C       -1.459783   -0.849159    0.043557
C       -4.568511   -0.104368    0.186942
C       -1.483257    0.545499   -0.011784
C       -3.987398    1.157298    0.102355
C       -2.628448    1.472090    0.013381
H       -4.605165   -2.207355    0.275079
H       -2.375715   -2.749484    0.172106
H       -5.653084   -0.126288    0.248586
H       -4.669145    2.005247    0.105337
N       -0.338727    1.270924   -0.105426
C       -0.685174    2.586428   -0.141594
H        0.080388    3.347296   -0.216739
N       -0.119919   -1.471395   -0.005618
C        0.142860   -2.248053    1.241842
H        0.055406   -1.585638    2.105158
H       -0.554439   -3.087198    1.356228
H        1.158344   -2.644953    1.195327
C        0.006284   -2.352694   -1.203893
H       -0.180629   -1.765957   -2.105312
H        1.023020   -2.747747   -1.237527
H       -0.694456   -3.195927   -1.167686
C       -2.061652    2.759999   -0.072039
H       -2.597115    3.699406   -0.081554
Pd       1.427272    0.176083   -0.165472
C        3.254031   -0.937616   -0.256572
C        3.784628    0.367687   -0.236521
H        3.226082   -1.480577   -1.199404
H        3.325344   -1.544167    0.645265
H        2.427634    1.396579   -0.293498
H        4.085089    0.792235   -1.193658
C        4.459383    0.957339    0.980141
H        4.037870    0.565177    1.909388
H        5.521515    0.682252    0.942313
H        4.401307    2.048554    0.997795

36
Pd-F-t_155, G=-780.719568 a.u., freq(imag)=i356.56
C       -2.500137   -1.951295    0.157205
C       -1.418299   -1.097953    0.059433
C       -1.639727    0.304683    0.013800
C       -2.976152    0.808982    0.070143
C       -4.059246   -0.100550    0.170218
C       -3.822705   -1.455163    0.212493
H       -2.346113   -3.025103    0.193308
C       -3.157163    2.214361    0.021802
H       -5.072075    0.289016    0.212258
H       -4.648440   -2.155077    0.288763
C       -2.062973    3.042141   -0.076797
C       -0.776653    2.469351   -0.128177
H       -4.163525    2.621587    0.063169
H       -2.166102    4.120796   -0.116279
H        0.103164    3.096840   -0.207006
N       -0.566479    1.157827   -0.084877
N       -0.037984   -1.601503    0.003232
C        0.291864   -2.353279    1.249736
H       -0.350100   -3.235057    1.366322
H        1.331297   -2.682892    1.200066
H        0.161255   -1.698051    2.112964
C        0.150495   -2.479598   -1.188737
H        1.191970   -2.804152   -1.227681
H       -0.491408   -3.367548   -1.137373
H       -0.086721   -1.917141   -2.093667
Pd       1.299667    0.180608   -0.166455
C        3.206644   -0.795707   -0.288238
C        3.649575    0.538108   -0.254227
H        3.197890   -1.325714   -1.238562
H        3.320655   -1.408349    0.604694
H        2.173852    1.491505   -0.300498
H        3.899594    1.001776   -1.207294
C        4.280296    1.163728    0.965848
H        3.898511    0.727140    1.892410
H        5.360961    0.974723    0.918196
H        4.136977    2.246621    0.997642

26
Pd-F-t_156, G=-682.668828 a.u., freq(imag)=i31.15
C        2.848078   -1.850463    0.152691
C        1.540767   -1.187060    0.018890
C        3.968112   -1.090229    0.261448
C        1.569501    0.265814    0.018643
C        2.766049    1.047105    0.135465
C        3.950977    0.382633    0.255169
C        2.292637    2.427917    0.084241
H        2.893056    3.325727    0.139941
C        0.933837    2.354029   -0.050328
H        4.935669   -1.573112    0.358750
H        4.899377    0.905359    0.347780
H        0.216584    3.158935   -0.126573
N        0.491559    1.013894   -0.089796
H        2.876880   -2.934700    0.158236
O        0.454074   -1.791425   -0.090203
Pd      -1.243521   -0.404813   -0.278467
C       -2.789450    1.077962   -0.617514
C       -3.538643    0.095697    0.020101
H       -2.822483    1.173174   -1.701012
H       -2.458947    1.952437   -0.060854
H       -2.225518   -1.575982   -0.449264
H       -4.103987   -0.591853   -0.605330
C       -3.886539    0.096536    1.479545
H       -3.246393    0.765050    2.061273
H       -4.926081    0.439872    1.579447
H       -3.841670   -0.909023    1.907201

28
Pd-F-t_157, G=-721.626187 a.u., freq(imag)=i619.17
C       -3.724966   -1.757030    0.186953
C       -2.374140   -2.011381    0.114820
C       -1.276094   -1.092365    0.021891
C       -4.454771   -0.537178    0.192736
C       -1.453436    0.324822   -0.010622
C       -3.970138    0.750426    0.124681
C       -2.621253    1.159604    0.032511
H       -4.348517   -2.647894    0.250936
H       -2.059565   -3.051995    0.127733
H       -5.534930   -0.644251    0.259719
H       -4.707248    1.552122    0.143522
C       -0.745047    2.400382   -0.117174
H       -0.018555    3.199872   -0.185422
C       -2.127141    2.490612   -0.038076
H       -2.720008    3.396234   -0.031296
O       -0.081411   -1.567871   -0.034652
N       -0.337977    1.099665   -0.100613
Pd       1.405531   -0.049498   -0.168551
C        3.111597   -1.289777   -0.245390
C        3.710942   -0.005678   -0.225832
H        3.047533   -1.840147   -1.181261
H        3.116119   -1.894097    0.659918
H        2.522608    1.093891   -0.284858
H        4.088849    0.371003   -1.175951
C        4.436669    0.513769    1.000579
H        3.957218    0.167888    1.920388
H        5.467222    0.135842    0.986844
H        4.478675    1.606532    1.022134

28
Pd-F-t_158, G=-721.645212 a.u., freq(imag)=i576.13
C       -2.279603   -2.271250    0.142396
C       -1.224542   -1.351502    0.039494
C       -1.585962    0.044683    0.012023
C       -2.949261    0.471623    0.084799
C       -3.968956   -0.503032    0.187378
C       -3.616553   -1.842876    0.213939
H       -2.035056   -3.328754    0.165028
C       -3.182788    1.869971    0.047744
H       -5.007562   -0.190672    0.243448
H       -4.398100   -2.595334    0.292637
C       -2.126759    2.749425   -0.054205
C       -0.812070    2.243899   -0.120804
H       -4.205174    2.237125    0.100533
H       -2.285713    3.822638   -0.084262
H        0.041548    2.907625   -0.201613
N       -0.555074    0.941534   -0.088339
O        0.029943   -1.707543   -0.030298
Pd       1.308852   -0.065362   -0.170717
C        3.094498   -1.178905   -0.260255
C        3.605459    0.140759   -0.234230
H        3.055999   -1.726245   -1.198999
H        3.132139   -1.786946    0.641426
H        2.309968    1.184776   -0.294875
H        3.947865    0.552949   -1.182540
C        4.288571    0.706212    0.994787
H        3.834140    0.323047    1.912502
H        5.343750    0.402961    0.981910
H        4.252804    1.799053    1.020128

32
Pd-F-t_159, G=-761.267788 a.u., freq(imag)=i543.17
C        3.964922    1.396753    0.193851
C        2.620331    1.765806    0.132115
C        1.491715    0.943594    0.038590
C        4.575455    0.136001    0.181218
C        1.479236   -0.461065   -0.013400
C        3.967972   -1.111670    0.100775
C        2.601246   -1.397960    0.013865
H        4.651794    2.236837    0.263571
H        5.660023    0.138635    0.241883
H        4.630517   -1.974647    0.105356
O        0.228356    1.491016   -0.012306
N        0.319284   -1.157852   -0.104407
C        0.641490   -2.485073   -0.137075
H       -0.138928   -3.230652   -0.209699
C        2.010142   -2.680750   -0.067886
H        2.532516   -3.627447   -0.074900
C        0.044136    2.924691    0.014978
H        0.534478    3.386133   -0.846095
H       -1.031064    3.078301   -0.046007
H        0.425911    3.338140    0.952091
H        2.443466    2.833867    0.161871
Pd      -1.459342   -0.052252   -0.162284
C       -3.277730    1.051618   -0.240797
C       -3.820054   -0.255181   -0.227325
H       -3.245252    1.599905   -1.181183
H       -3.337155    1.651073    0.667378
H       -2.542098   -1.201672   -0.281393
H       -4.141939   -0.658250   -1.188112
C       -4.508594   -0.837083    0.988056
H       -4.080018   -0.456466    1.918710
H       -5.564921   -0.542096    0.948516
H       -4.471065   -1.929324    1.000557

32
Pd-F-t_160, G=-761.252887 a.u., freq(imag)=i525.56
C       -4.034469   -0.963148    0.165603
C       -2.646246   -1.294718    0.089706
C       -1.553105   -0.440399    0.014932
C       -4.564446    0.292761    0.178281
C       -1.367310    0.991471   -0.016875
C       -3.868220    1.543784    0.119417
C       -2.536668    1.849151    0.037625
H       -4.719567   -1.805048    0.217382
H       -5.646412    0.367865    0.240028
H       -4.523047    2.412037    0.144478
O       -0.405182   -1.202431   -0.041308
N       -0.134288    1.453831   -0.094958
H       -2.316168    2.909303    0.008944
C        0.099375    2.900608   -0.133015
H        1.169726    3.083219   -0.201041
H       -0.380177    3.364033   -1.004856
H       -0.272923    3.393357    0.774494
C       -0.768544   -2.532408   -0.002875
C       -2.111569   -2.636465    0.076542
H       -2.684992   -3.551732    0.121753
H        0.044305   -3.240113   -0.041396
Pd       1.460498    0.047725   -0.164821
C        3.090599   -1.324642   -0.258257
C        3.830904   -0.120764   -0.218452
H        2.972727   -1.842570   -1.208729
H        3.044479   -1.941527    0.638682
H        2.706638    1.017511   -0.262906
H        4.215752    0.246076   -1.170483
C        4.591610    0.326620    1.010160
H        4.102576    0.001022    1.931815
H        5.589636   -0.128215    0.970068
H        4.724553    1.410964    1.041942

32
Pd-F-t_161, G=-761.303330 a.u., freq(imag)=i497.11
C        2.538975    2.023546    0.154527
C        1.451785    1.182817    0.054424
C        1.630946   -0.230351    0.010380
C        2.955976   -0.757665    0.071237
C        4.059698    0.128628    0.174546
C        3.848116    1.485693    0.214722
H        2.413027    3.098613    0.188631
C        3.101219   -2.166791    0.023480
H        5.063782   -0.281211    0.220385
H        4.687498    2.168864    0.293475
C        1.987911   -2.969629   -0.078414
C        0.715638   -2.369140   -0.132843
H        4.097211   -2.598318    0.067844
H        2.067849   -4.050295   -0.117607
H       -0.177823   -2.977224   -0.213399
N        0.535742   -1.052156   -0.090093
C       -0.113353    3.038673    0.011355
H        0.368600    3.518333   -0.845255
H       -1.193297    3.151076   -0.058378
H        0.247970    3.469568    0.949414
O        0.139981    1.619463   -0.010258
Pd      -1.338664   -0.043822   -0.163746
C       -3.222681    0.941866   -0.259363
C       -3.691602   -0.390178   -0.235591
H       -3.211101    1.481971   -1.204839
H       -3.314219    1.545340    0.643308
H       -2.317778   -1.276832   -0.286724
H       -3.975479   -0.826039   -1.193592
C       -4.339708   -1.006274    0.982848
H       -3.939960   -0.590517    1.911234
H       -5.413300   -0.781673    0.939017
H       -4.231986   -2.093639    1.003695

30
Pd-F-t_162, G=-988.707374 a.u., freq(imag)=i502.53
C       -3.183175    1.333076    0.123805
C       -1.817271    0.873209    0.037370
C       -4.210774    0.430010    0.190626
C       -1.617541   -0.556967    0.026779
C       -2.711489   -1.494580    0.097373
C       -3.988574   -0.996208    0.178198
C       -2.086704   -2.797590    0.057953
H       -2.579743   -3.759051    0.089732
C       -0.741039   -2.564601   -0.028637
H       -5.233040    0.788713    0.255272
H       -4.849384   -1.657500    0.233645
H        0.064947   -3.283305   -0.080944
N       -0.451187   -1.191674   -0.047538
H       -3.395768    2.396565    0.135714
C       -0.563495    3.553248   -0.050937
H       -1.613938    3.844228    0.019165
H       -0.011163    3.974164    0.796946
H       -0.131189    3.966468   -0.969440
P       -0.347482    1.734579   -0.058187
Pd       1.302603    0.065538   -0.165499
C        2.813899   -1.471799   -0.288463
C        3.667987   -0.352770   -0.240688
H        2.609976   -1.951783   -1.243496
H        2.688860   -2.085421    0.602140
H        2.603413    0.991453   -0.264012
H        4.063832    0.003971   -1.191025
C        4.465806    0.012890    0.988750
H        3.952140   -0.276846    1.909211
H        5.418388   -0.530794    0.943097
H        4.697678    1.079900    1.029728

36
Pd-F-t_163, G=-1067.323248 a.u., freq(imag)=i164.49
C        4.113959    1.108289    0.214811
C        2.779178    1.518013    0.153475
C        1.611608    0.749837    0.051809
C        4.661651   -0.180291    0.191577
C        1.539798   -0.645105   -0.012017
C        4.002262   -1.403632    0.099376
C        2.628087   -1.642133    0.007929
H        4.837697    1.916491    0.292235
H        2.639782    2.595870    0.191042
H        5.745440   -0.231085    0.253330
H        4.633255   -2.290153    0.097762
N        0.350921   -1.311108   -0.110839
C        0.629399   -2.644785   -0.154159
H       -0.176322   -3.361505   -0.234006
C       -0.084059    2.662194    1.489019
H       -0.060310    2.038743    2.387132
H        0.754999    3.364686    1.514216
H       -1.017744    3.233894    1.490866
C        0.085506    2.779219   -1.415175
H        0.218435    2.229489   -2.351139
H       -0.845542    3.351416   -1.481128
H        0.917120    3.479039   -1.285397
C        1.992961   -2.895495   -0.084987
H        2.473962   -3.863899   -0.099679
P       -0.049663    1.589776   -0.011711
Pd      -1.490597   -0.313956   -0.179842
C       -3.370387    0.772939   -0.296680
C       -3.845261   -0.541020   -0.209902
H       -3.347325    1.271663   -1.262700
H       -3.435170    1.418446    0.576831
H       -2.298485   -1.684668   -0.306482
H       -4.112770   -1.037707   -1.139862
C       -4.445370   -1.118321    1.047282
H       -4.027276   -0.660302    1.947741
H       -5.524681   -0.914352    1.031412
H       -4.315076   -2.201226    1.107954

36
Pd-F-t_164, G=-1067.351466 a.u., freq(imag)=i68.93
C        2.185005    2.241408   -0.092295
C        1.282389    1.191916   -0.032482
C        1.770421   -0.146336   -0.000715
C        3.184273   -0.372227   -0.021295
C        4.068151    0.735997   -0.085790
C        3.579616    2.021254   -0.123266
H        1.822945    3.265755   -0.115246
C        3.660153   -1.705371    0.025851
H        5.137927    0.548236   -0.103580
H        4.257077    2.867583   -0.172936
C        2.762222   -2.743266    0.090615
C        1.385491   -2.452766    0.099616
H        4.730891   -1.889224    0.011105
H        3.083672   -3.778020    0.130309
H        0.663531   -3.256609    0.142387
N        0.892101   -1.213749    0.053659
C       -0.896947    2.563881   -1.398759
H       -0.674489    2.042566   -2.334000
H       -1.957978    2.830641   -1.392431
H       -0.307747    3.485345   -1.354036
P       -0.533468    1.452566    0.030275
C       -0.778019    2.533738    1.508316
H       -0.179807    3.447860    1.437794
H       -1.831942    2.815115    1.593584
H       -0.490867    1.987927    2.411416
Pd      -1.226950   -0.892739    0.016122
C       -3.342638   -1.473873   -0.605888
C       -3.494414   -0.499895    0.361875
H       -3.438534   -2.524953   -0.361749
H       -3.410088   -1.220092   -1.662128
H       -1.392877   -2.449124    0.019139
H       -3.582509   -0.828520    1.397799
C       -3.993415    0.890118    0.070033
H       -3.779533    1.199151   -0.957049
H       -5.085305    0.889225    0.194964
H       -3.601062    1.633407    0.768416

26
Pd-F-t_165, G=-1005.656610 a.u., freq(imag)=i401.68
C        3.064506   -1.673658    0.098666
C        1.723870   -1.105588    0.017047
C        4.151466   -0.853732    0.178200
C        1.645365    0.321895    0.027934
C        2.793994    1.175855    0.111470
C        4.033016    0.598537    0.185878
C        2.251429    2.524331    0.089859
H        2.805320    3.452217    0.135242
C        0.888240    2.379192   -0.000408
H        5.146099   -1.283754    0.238270
H        4.939459    1.194701    0.251017
H        0.129839    3.147987   -0.042625
N        0.521083    1.033759   -0.037595
H        3.172999   -2.752982    0.093950
S        0.332531   -2.031280   -0.085743
Pd      -1.259407   -0.186814   -0.173791
C       -2.780128    1.335155   -0.281803
C       -3.627596    0.213619   -0.234128
H       -2.589383    1.821629   -1.236573
H       -2.659274    1.948191    0.610073
H       -2.515987   -1.147049   -0.286049
H       -4.017397   -0.151759   -1.183453
C       -4.405666   -0.178805    0.997423
H       -3.896578    0.121920    1.916783
H       -5.373917    0.337625    0.957192
H       -4.607534   -1.251906    1.034796

28
Pd-F-t_166, G=-1044.607841 a.u., freq(imag)=i543.13
C       -4.012481   -1.457872    0.207171
C       -2.685284   -1.839858    0.145256
C       -1.504224   -1.053473    0.044302
C       -4.610194   -0.176819    0.189283
C       -1.504173    0.362282   -0.013815
C       -3.984592    1.049814    0.101837
C       -2.604077    1.310870    0.010342
H       -4.716515   -2.285116    0.282272
H       -2.503605   -2.911186    0.178294
H       -5.695770   -0.163586    0.252150
H       -4.628526    1.928070    0.102918
C       -0.634362    2.380028   -0.149348
H        0.158028    3.112349   -0.226740
C       -2.002327    2.590323   -0.078488
H       -2.517366    3.541991   -0.088681
N       -0.333154    1.051515   -0.110690
S        0.010034   -1.905169   -0.009626
Pd       1.467724    0.008684   -0.169881
C        3.279370   -1.117033   -0.245441
C        3.770525    0.206573   -0.209225
H        3.261232   -1.659582   -1.187205
H        3.325508   -1.727114    0.654170
H        2.427260    1.298392   -0.291947
H        4.107546    0.632480   -1.152519
C        4.427142    0.779341    1.029826
H        3.961342    0.392827    1.940508
H        5.485799    0.486554    1.036174
H        4.379363    1.871514    1.053773

28
Pd-F-t_167, G=-1044.632538 a.u., freq(imag)=i460.40
C       -2.622660   -2.085284    0.168958
C       -1.478179   -1.296465    0.060700
C       -1.655415    0.124424    0.012306
C       -2.972089    0.691608    0.072989
C       -4.098362   -0.159516    0.182804
C       -3.912884   -1.525788    0.229337
H       -2.505664   -3.164272    0.206812
C       -3.090125    2.101777    0.019299
H       -5.091312    0.278701    0.228489
H       -4.770939   -2.187632    0.313568
C       -1.964318    2.884365   -0.088015
C       -0.704874    2.257241   -0.141802
H       -4.079808    2.550087    0.063881
H       -2.022797    3.966920   -0.131704
H        0.201497    2.843787   -0.226052
N       -0.549677    0.937016   -0.093841
S        0.117152   -2.029155   -0.015074
Pd       1.357370    0.007800   -0.173140
C        3.219799   -1.026103   -0.268070
C        3.645046    0.318104   -0.214080
H        3.217562   -1.555422   -1.217113
H        3.289596   -1.645776    0.622938
H        2.216037    1.372599   -0.296605
H        3.952823    0.776584   -1.151591
C        4.267669    0.908705    1.032922
H        3.821712    0.486859    1.937800
H        5.340328    0.671215    1.038152
H        4.163581    1.996487    1.069863

32
Pd-F-t_168, G=-1084.258252 a.u., freq(imag)=i405.37
C       -4.108958   -1.253130   -0.100455
C       -2.775366   -1.655973   -0.201543
C       -1.611992   -0.878554   -0.153448
C       -4.654743    0.027005    0.053494
C       -1.521894    0.509781   -0.023674
C       -3.991308    1.248446    0.141820
C       -2.615579    1.492234    0.105682
H       -4.833332   -2.061749   -0.162324
H       -2.623819   -2.722272   -0.347603
H       -5.739266    0.072626    0.102807
H       -4.620081    2.129534    0.252287
C       -0.614851    2.504655    0.132151
H        0.191659    3.224313    0.171249
C       -1.979069    2.746063    0.202089
H       -2.462347    3.707160    0.311949
N       -0.335550    1.175972    0.000026
S       -0.043628   -1.776258   -0.346223
C        0.044676   -2.678854    1.256427
H        0.984434   -3.235673    1.239526
H        0.036007   -1.981087    2.094518
H       -0.787783   -3.381698    1.325410
Pd       1.480981    0.150831   -0.216758
C        3.352256   -0.876996   -0.493408
C        3.841517    0.429113   -0.315945
H        3.288853   -1.292685   -1.496730
H        3.460427   -1.594069    0.318878
H        2.398943    1.442156   -0.187985
H        4.079676    0.994545   -1.215547
C        4.529285    0.882384    0.949298
H        4.154172    0.353884    1.829632
H        5.599666    0.659739    0.847040
H        4.430704    1.958319    1.112231

32
Pd-F-t_169, G=-1084.295872 a.u., freq(imag)=i272.34
C       -2.712375   -1.909508   -0.270221
C       -1.575667   -1.129694   -0.166209
C       -1.681222    0.283362   -0.024297
C       -2.987724    0.863976    0.044222
C       -4.132834    0.029789   -0.045491
C       -3.999505   -1.330121   -0.203856
H       -2.615758   -2.982559   -0.407380
C       -3.089217    2.268982    0.197398
H       -5.116309    0.487900    0.005558
H       -4.875712   -1.965064   -0.283991
C       -1.946812    3.030500    0.271909
C       -0.696479    2.390388    0.182611
H       -4.072571    2.727549    0.252827
H       -1.984524    4.107629    0.390075
H        0.217208    2.969762    0.226795
N       -0.554552    1.073891    0.037589
S        0.039138   -1.919137   -0.242135
C        0.187998   -2.604164    1.462467
H       -0.584173   -3.362089    1.608097
H        1.172396   -3.074167    1.525082
H        0.099615   -1.814038    2.209071
Pd       1.352235    0.147737   -0.221718
C        3.262536   -0.790230   -0.572954
C        3.700038    0.532818   -0.411207
H        3.169122   -1.207047   -1.573339
H        3.427876   -1.503708    0.232675
H        2.160514    1.507192   -0.242838
H        3.866068    1.115371   -1.315661
C        4.400575    1.023498    0.830737
H        4.088976    0.472556    1.721990
H        5.478286    0.864445    0.690687
H        4.245974    2.091756    0.999796

26
Pd-F-t_170, G=-1067.893246 a.u., freq(imag)=i642.19
C       -3.075235   -1.624492    0.193972
C       -1.826288   -1.044815    0.082844
C       -1.654055    0.332009   -0.000046
C       -2.796878    1.193773    0.029110
C       -4.074573    0.614414    0.142391
C       -4.201408   -0.769012    0.222754
H       -4.962654    1.241193    0.167180
H       -5.187550   -1.216545    0.310187
C       -0.885090    2.372189   -0.158197
H       -0.136213    3.149029   -0.248903
N       -0.497805    1.051257   -0.113818
C       -2.258043    2.514847   -0.075793
H       -2.808911    3.446205   -0.089425
H       -3.190674   -2.701171    0.257248
Cl      -0.318356   -2.027812    0.034742
Pd       1.266907   -0.034049   -0.166213
C        3.149100   -1.040290   -0.240978
C        3.573511    0.312346   -0.238483
H        3.159781   -1.601169   -1.173098
H        3.249332   -1.626082    0.671311
H        2.280016    1.193870   -0.302170
H        3.893148    0.721504   -1.197232
C        4.230115    0.939043    0.977381
H        3.808916    0.542382    1.904979
H        5.301802    0.703524    0.955894
H        4.125035    2.027454    0.986192

26
Pd-F-t_171, G=-707.521309 a.u., freq(imag)=i580.46
C       -2.838068   -1.861503    0.182158
C       -1.662660   -1.157933    0.070911
C       -1.624754    0.225207    0.003149
C       -2.832468    0.981037    0.048204
C       -4.051152    0.277737    0.162629
C       -4.042166   -1.111721    0.227440
H       -4.996528    0.813332    0.200211
H       -4.981198   -1.651017    0.315465
C       -1.019658    2.316288   -0.137253
H       -0.339521    3.154945   -0.223456
N       -0.525886    1.033225   -0.109629
C       -2.402125    2.343213   -0.045472
H       -3.025103    3.228160   -0.046215
H       -2.839286   -2.944928    0.232891
F       -0.412774   -1.798551    0.016912
Pd       1.215318   -0.089154   -0.166252
C        3.020338   -1.197413   -0.235883
C        3.533507    0.131378   -0.244855
H        2.999561   -1.766993   -1.163204
H        3.088650   -1.782316    0.680543
H        2.363250    1.030251   -0.296319
H        3.894306    0.498006   -1.207350
C        4.250775    0.709195    0.964121
H        3.806804    0.351167    1.896822
H        5.299681    0.389304    0.934507
H        4.231526    1.802655    0.968007

34
Pd-F-t_172, G=-742.195407 a.u., freq(imag)=i494.86
C        2.899933   -1.460285    0.129322
C        1.646487   -0.865517    0.035654
C        1.566218    0.524311    0.031652
C        2.713009    1.367970    0.118203
C        3.973843    0.747518    0.212873
C        4.051690   -0.643197    0.217553
H        3.011215   -2.541387    0.135760
H        4.883070    1.340522    0.281769
H        5.024094   -1.123456    0.290615
C        0.809482    2.571360   -0.025908
H        0.071749    3.363284   -0.082391
C        0.323846   -2.421228   -1.295526
H       -0.651889   -2.907261   -1.373795
H        0.478951   -1.778312   -2.163693
H        1.109430   -3.188583   -1.274332
N        0.415607    1.256260   -0.054983
N        0.361429   -1.588180   -0.065193
C        0.142581   -2.440460    1.132312
H       -0.833694   -2.925923    1.056884
H        0.922528   -3.209364    1.215897
H        0.167131   -1.811940    2.024221
C        2.187102    2.698174    0.078342
H        2.742183    3.626424    0.120101
Pd      -1.224792   -0.009533   -0.173437
C       -2.701543    1.498226   -0.291100
C       -3.497566    0.330907   -0.232375
H       -2.548116    1.999199   -1.243620
H       -2.600987    2.120549    0.595641
H       -2.450783   -1.051011   -0.278859
H       -3.923214   -0.020834   -1.170275
C       -4.283453   -0.036823    1.008824
H       -3.749546    0.252458    1.918193
H       -5.241674    0.499534    0.989944
H       -4.499025   -1.107693    1.058336

28
Pd-F-t_173, G=-721.626187 a.u., freq(imag)=i619.17
C       -3.724966   -1.757030    0.186953
C       -2.374140   -2.011381    0.114820
C       -1.276094   -1.092365    0.021891
C       -4.454771   -0.537179    0.192736
C       -1.453436    0.324822   -0.010622
C       -3.970138    0.750425    0.124681
C       -2.621253    1.159604    0.032511
H       -4.348517   -2.647894    0.250936
H       -2.059565   -3.051995    0.127733
H       -5.534930   -0.644251    0.259719
H       -4.707248    1.552122    0.143522
C       -0.745047    2.400382   -0.117174
H       -0.018555    3.199872   -0.185422
C       -2.127141    2.490611   -0.038077
H       -2.720009    3.396234   -0.031296
O       -0.081410   -1.567871   -0.034652
N       -0.337977    1.099665   -0.100613
Pd       1.405531   -0.049498   -0.168551
C        3.111597   -1.289777   -0.245390
C        3.710942   -0.005677   -0.225832
H        3.047534   -1.840146   -1.181262
H        3.116118   -1.894097    0.659917
H        2.522608    1.093891   -0.284858
H        4.088849    0.371004   -1.175950
C        4.436668    0.513768    1.000580
H        3.957218    0.167884    1.920389
H        5.467222    0.135843    0.986844
H        4.478672    1.606532    1.022137

30
Pd-F-t_174, G=-722.777605 a.u., freq(imag)=i619.07
C        2.844945    1.637549    0.175902
C        1.637283    0.969929    0.067621
C        1.614164   -0.421974    0.003437
C        2.802297   -1.200351    0.046857
C        4.034398   -0.518290    0.158267
C        4.038949    0.868857    0.220065
H        4.972768   -1.066357    0.194880
H        4.984312    1.398329    0.305356
C        0.965947   -2.503061   -0.136631
H        0.269504   -3.328373   -0.222176
N        0.500907   -1.209973   -0.108295
O        0.357435    1.550831    0.011656
C        2.348406   -2.554989   -0.046026
H        2.955306   -3.451240   -0.047378
C        0.267836    2.972688    0.028560
H       -0.791878    3.219953   -0.035953
H        0.686571    3.370540    0.960036
H        0.803205    3.399383   -0.827335
H        2.900013    2.719486    0.227750
Pd      -1.219621   -0.062959   -0.166755
C       -3.040869    1.033937   -0.238860
C       -3.526224   -0.302439   -0.245950
H       -3.040659    1.601797   -1.167349
H       -3.129635    1.616800    0.677094
H       -2.310844   -1.226706   -0.302336
H       -3.873638   -0.683472   -1.206997
C       -4.226399   -0.896889    0.963374
H       -3.788452   -0.528838    1.895070
H       -5.283087   -0.602175    0.937124
H       -4.181166   -1.989635    0.968070

30
Pd-F-t_175, G=-722.759322 a.u., freq(imag)=i611.25
C       -2.888229   -1.052551    0.127309
C       -1.692700   -0.356788    0.023000
C       -1.495112    1.035765   -0.007239
C       -2.719192    1.747519    0.093174
C       -3.954573    1.079023    0.201042
C       -4.083377   -0.308584    0.221185
H       -2.707944    2.832114    0.084771
H       -4.853094    1.688284    0.272841
H       -5.052240   -0.789295    0.306822
C       -0.057315    2.952896   -0.142477
H        1.000474    3.196649   -0.262169
H       -0.605225    3.429494   -0.973856
H       -0.408570    3.429803    0.789747
C       -1.163363   -2.513184   -0.000692
H       -0.451281   -3.321750   -0.052510
N       -0.228280    1.515202   -0.128233
O       -0.619979   -1.237243   -0.056189
C       -2.511545   -2.454286    0.108888
H       -3.171976   -3.308950    0.170412
Pd       1.228145    0.023743   -0.178582
C        2.823507   -1.391267   -0.264209
C        3.545728   -0.167571   -0.206964
H        2.739890   -1.914116   -1.214780
H        2.776369   -2.013213    0.628528
H        2.533126    0.955851   -0.249499
H        3.986711    0.174129   -1.144347
C        4.314881    0.237319    1.038851
H        3.790375   -0.075262    1.945771
H        5.296905   -0.251963    1.020602
H        4.477351    1.317853    1.088385

34
Pd-F-t_176, G=-1028.845376 a.u., freq(imag)=i667.11
C       -3.148046    1.171248    0.146351
C       -1.830965    0.713781    0.052998
C       -1.610979   -0.672290    0.032605
C       -2.676237   -1.624132    0.102234
C       -3.988771   -1.130098    0.195751
C       -4.211026    0.247971    0.216964
H       -3.365641    2.237040    0.165261
H       -4.834021   -1.812883    0.251633
H       -5.228919    0.622661    0.289466
C       -0.678039   -2.651039   -0.041982
H        0.128403   -3.372069   -0.102217
C       -0.455935    2.811249   -1.492353
H        0.434000    3.444392   -1.568613
H       -0.546678    2.222663   -2.409376
H       -1.341925    3.447191   -1.389685
N       -0.398737   -1.304336   -0.054451
C       -0.259682    2.817259    1.389482
H        0.630585    3.452612    1.340017
H       -1.152845    3.451214    1.406494
H       -0.222498    2.233016    2.312985
C       -2.036754   -2.902445    0.051509
H       -2.508488   -3.876190    0.079586
P       -0.292094    1.663292   -0.053561
Pd       1.295910   -0.086736   -0.163365
C        2.804218   -1.618942   -0.277474
C        3.601949   -0.448649   -0.252219
H        2.631325   -2.133257   -1.219200
H        2.715093   -2.222390    0.623265
H        2.632399    0.842752   -0.259994
H        4.024933   -0.129386   -1.204283
C        4.427291   -0.084751    0.968423
H        3.903133   -0.348088    1.891499
H        5.370604   -0.645053    0.938954
H        4.669115    0.981636    0.999812

28
Pd-F-t_177, G=-1044.607841 a.u., freq(imag)=i543.13
C       -4.012481   -1.457872    0.207171
C       -2.685284   -1.839858    0.145257
C       -1.504224   -1.053473    0.044302
C       -4.610194   -0.176819    0.189283
C       -1.504173    0.362282   -0.013815
C       -3.984592    1.049814    0.101837
C       -2.604077    1.310870    0.010342
H       -4.716515   -2.285116    0.282272
H       -2.503605   -2.911186    0.178294
H       -5.695769   -0.163586    0.252151
H       -4.628526    1.928070    0.102918
C       -0.634362    2.380028   -0.149349
H        0.158028    3.112349   -0.226740
C       -2.002327    2.590323   -0.078488
H       -2.517366    3.541991   -0.088681
N       -0.333154    1.051515   -0.110690
S        0.010034   -1.905169   -0.009626
Pd       1.467724    0.008684   -0.169881
C        3.279370   -1.117032   -0.245441
C        3.770525    0.206573   -0.209224
H        3.261233   -1.659581   -1.187206
H        3.325508   -1.727114    0.654169
H        2.427260    1.298392   -0.291947
H        4.107547    0.632480   -1.152518
C        4.427141    0.779340    1.029827
H        3.961341    0.392826    1.940509
H        5.485799    0.486554    1.036175
H        4.379362    1.871513    1.053774

30
Pd-F-t_178, G=-1045.779189 a.u., freq(imag)=i609.56
C       -3.043356   -1.497380   -0.237695
C       -1.778813   -0.917377   -0.175731
C       -1.662390    0.465819   -0.010741
C       -2.812946    1.306717    0.113345
C       -4.081227    0.701779    0.065164
C       -4.184755   -0.678338   -0.108253
H       -4.983181    1.303024    0.155485
H       -5.167513   -1.140138   -0.153024
C       -0.910688    2.509267    0.209596
H       -0.167586    3.293692    0.280670
N       -0.512152    1.200878    0.049044
C       -2.288254    2.629953    0.258479
H       -2.847693    3.548274    0.380985
H       -3.153178   -2.568181   -0.385993
S       -0.239413   -1.831026   -0.323368
C       -0.086017   -2.567648    1.357262
H        0.882636   -3.071641    1.411577
H       -0.149483   -1.787709    2.117439
H       -0.886306   -3.297757    1.496561
Pd       1.251326    0.149391   -0.222781
C        3.120892   -0.856576   -0.534849
C        3.548805    0.479104   -0.357939
H        3.076142   -1.277052   -1.536519
H        3.273218   -1.569441    0.273879
H        2.198743    1.440617   -0.188879
H        3.799369    1.036240   -1.259594
C        4.272745    0.926172    0.896664
H        3.900892    0.399436    1.779875
H        5.341083    0.698534    0.785690
H        4.173564    2.001428    1.068549

34
Pd-F-t_179, G=-762.448154 a.u., freq(imag)=i519.70
C        2.851327    1.242502    0.120842
C        1.675122    0.490468    0.036784
C        1.608706   -0.894104    0.026650
C        2.835487   -1.558950    0.109215
C        4.040808   -0.838429    0.195874
C        4.070571    0.555160    0.203041
H        2.870249   -2.643733    0.106926
H        4.972539   -1.391405    0.258429
H        5.012600    1.089395    0.270184
C        0.058761   -2.407809    1.134095
H       -0.933362   -2.856402    1.055525
H        0.807106   -3.206042    1.205445
H        0.108461   -1.789768    2.032314
C        1.079914    2.631292    0.001757
H        0.333456    3.407941   -0.048602
N        0.300568   -1.553520   -0.068426
C        0.226578   -2.386601   -1.307700
H        0.980231   -3.182812   -1.290107
H       -0.765810   -2.836718   -1.373175
H        0.396146   -1.752720   -2.179871
O        0.579181    1.325052   -0.036519
C        2.426166    2.628041    0.095389
H        3.055818    3.505677    0.141519
Pd      -1.257387    0.045230   -0.164870
C       -2.818775    1.484676   -0.288891
C       -3.622833    0.322962   -0.241426
H       -2.659352    1.981505   -1.244584
H       -2.743104    2.109181    0.600688
H       -2.527601   -0.891682   -0.266374
H       -4.010448   -0.041906   -1.192811
C       -4.412997   -0.073586    0.984126
H       -3.920062    0.241230    1.907442
H       -5.387925    0.427737    0.927251
H       -4.599568   -1.149554    1.026439

28
Pd-F-t_180, G=-741.850910 a.u., freq(imag)=i74.20
C       -3.602624   -1.954309    0.188797
C       -2.241061   -2.092160    0.086091
C       -1.213298   -1.086021   -0.006348
C       -4.434999   -0.793601    0.236019
C       -1.560301    0.305889    0.002974
C       -4.070954    0.526269    0.189191
C       -2.745445    1.034382    0.081144
H       -4.148840   -2.893210    0.243238
H       -1.838460   -3.101355    0.067898
H       -5.499268   -0.995681    0.319754
H       -4.862714    1.268918    0.238240
C       -1.014313    2.464795   -0.073001
H       -0.287417    3.259172   -0.141867
C       -2.361653    2.424635    0.029983
H       -3.027748    3.275374    0.066466
O        0.002423   -1.439745   -0.096833
O       -0.501010    1.186463   -0.090387
Pd       1.501968    0.108173   -0.239471
C        3.119475   -1.235628   -0.482277
C        3.842076   -0.108117   -0.065078
H        3.096363   -1.504283   -1.536629
H        2.904411   -2.035534    0.224328
H        2.506698    1.285282   -0.375546
H        4.331961    0.483208   -0.836507
C        4.329224    0.105114    1.340291
H        3.747493   -0.461751    2.071442
H        5.371923   -0.239394    1.387452
H        4.327024    1.162076    1.618465

26
Pd-F-t_181, G=-703.366910 a.u., freq(imag)=i334.02
C       -1.401472    2.377538   -0.096103
C       -2.733972    2.170393    0.025599
C       -2.950251    0.736381    0.101181
C       -1.679988    0.177437    0.015852
C       -4.043460   -0.141269    0.227553
C       -1.328864   -1.179221    0.035892
C       -2.450651   -2.027529    0.163228
C       -3.755902   -1.507514    0.255049
H       -5.063108    0.222989    0.300062
H       -0.786290    3.259187   -0.184359
H       -3.485535    2.947929    0.058104
H       -4.578858   -2.212126    0.351569
O       -0.713177    1.171561   -0.105578
O       -0.071988   -1.569278   -0.059653
H       -2.284210   -3.100476    0.188057
Pd       1.232690    0.064003   -0.216876
C        2.877778   -1.217832   -0.329415
C        3.520724    0.027124   -0.161329
H        2.826557   -1.676082   -1.314187
H        2.772278   -1.895289    0.515180
H        2.225914    1.293919   -0.365150
H        3.951221    0.485733   -1.049297
C        4.128757    0.457084    1.153223
H        3.593276    0.026364    2.003379
H        5.169033    0.105264    1.187809
H        4.141125    1.544634    1.262587

26
Pd-F-t_182, G=-1088.129087 a.u., freq(imag)=i82.28
C        0.928572    2.397667   -0.034178
C        2.266264    2.523135    0.076371
C        2.821179    1.185007    0.121435
C        1.719699    0.325821    0.030127
C        4.103684    0.626199    0.224998
C        1.840386   -1.052604    0.035249
C        3.107737   -1.611228    0.137047
C        4.226363   -0.761542    0.231485
H        4.982178    1.258617    0.297830
H        0.113812    3.100369   -0.104168
H        2.810572    3.456234    0.120736
H        5.210086   -1.212507    0.310571
O        0.549206    1.046978   -0.064963
H        3.231838   -2.688655    0.142913
Cl       0.382671   -2.057205   -0.091468
Pd      -1.349523   -0.225336   -0.215443
C       -2.837412    1.313731   -0.375553
C       -3.726344    0.257995   -0.139996
H       -2.702740    1.685208   -1.390225
H       -2.609349    2.004064    0.436143
H       -2.530865   -1.203895   -0.351020
H       -4.193429   -0.202703   -1.010030
C       -4.362005   -0.030288    1.188961
H       -3.790599    0.383770    2.023247
H       -5.356250    0.438751    1.184165
H       -4.514997   -1.100501    1.349170

26
Pd-F-t_183, G=-727.756982 a.u., freq(imag)=i89.04
C        1.052648    2.340382   -0.008443
C        2.394909    2.355604    0.128330
C        2.844789    0.976582    0.155789
C        1.678870    0.218649    0.027695
C        4.070753    0.299783    0.267831
C        1.685597   -1.160877    0.003283
C        2.879735   -1.843835    0.111015
C        4.067683   -1.093929    0.244276
H        5.002241    0.846272    0.369407
H        0.298627    3.108060   -0.078826
H        3.008087    3.243162    0.201052
H        5.006729   -1.630620    0.329241
O        0.566105    1.024491   -0.073172
H        2.893560   -2.928019    0.091605
F        0.468577   -1.809423   -0.135011
Pd      -1.312150   -0.309210   -0.278963
C       -2.874974    1.121352   -0.476609
C       -3.662311    0.053558   -0.019376
H       -2.879588    1.378552   -1.534562
H       -2.604107    1.915899    0.218215
H       -2.403032   -1.366353   -0.484089
H       -4.209065   -0.517300   -0.769304
C       -4.099268   -0.134628    1.401971
H       -3.475614    0.416200    2.110184
H       -5.129767    0.241261    1.480812
H       -4.125795   -1.190452    1.684485

30
Pd-F-t_184, G=-743.026081 a.u., freq(imag)=i177.75
C       -1.008550   -2.527422   -0.028518
C       -2.352690   -2.561185    0.087505
C       -2.818622   -1.188484    0.129241
C       -1.666442   -0.410423    0.030922
C       -4.057837   -0.534189    0.234106
C       -1.650268    0.977950    0.026560
C       -2.879524    1.621139    0.129853
C       -4.061970    0.856534    0.232354
H       -4.984011   -1.093026    0.313145
H       -0.243638   -3.284372   -0.097730
H       -2.956569   -3.456569    0.137713
H       -5.005683    1.386446    0.311759
O       -0.542268   -1.207102   -0.066254
O       -0.402411    1.579409   -0.082078
H       -2.945649    2.702527    0.132781
C       -0.350420    3.023783   -0.131162
H       -0.914258    3.383858   -0.995849
H       -0.755011    3.439025    0.795748
H        0.700992    3.283457   -0.232671
Pd       1.292214    0.125934   -0.207217
C        2.834187   -1.328075   -0.379079
C        3.667751   -0.221945   -0.149392
H        2.721375   -1.711819   -1.391882
H        2.655112   -2.032293    0.432962
H        2.446093    1.149986   -0.324185
H        4.116729    0.250707   -1.022340
C        4.307841    0.084797    1.175390
H        3.752523   -0.342310    2.013935
H        5.312657   -0.360469    1.164297
H        4.434209    1.158565    1.334271

32
Pd-F-t_185, G=-1047.843093 a.u., freq(imag)=i43.53
C       -3.947624    1.515762    0.025243
C       -2.602158    1.794788   -0.002219
C       -1.463985    0.925997   -0.122077
C       -4.652710    0.275388   -0.062766
C       -1.647739   -0.489080   -0.082678
C       -4.135412   -0.988701   -0.122043
C       -2.753290   -1.342307   -0.096978
H       -4.589623    2.389470    0.110354
H       -2.360309    2.851452    0.055555
H       -5.736171    0.357395   -0.069687
H       -4.834911   -1.819190   -0.165970
C       -0.894687   -2.602098    0.018423
H       -0.090691   -3.317386    0.088248
C       -2.239602   -2.688320   -0.044651
H       -2.825907   -3.596563   -0.042320
O       -0.506937   -1.275389   -0.004865
P        0.164219    1.532424   -0.401544
C        0.186930    3.320142    0.098205
H        1.225636    3.659135    0.041376
H       -0.395542    3.938098   -0.592073
H       -0.169396    3.473874    1.121530
Pd       1.550583   -0.376506    0.269357
C        3.331578    0.731551    0.772141
C        3.856137   -0.376120    0.097617
H        3.342624    0.762476    1.859165
H        3.261650    1.688300    0.262384
H        2.239669   -1.738768    0.665657
H        4.249699   -1.190327    0.700568
C        4.259159   -0.374606   -1.348341
H        3.782369    0.430598   -1.913474
H        5.348792   -0.235716   -1.398705
H        4.037887   -1.331215   -1.830201

34
Pd-F-t_186, G=-1049.083801 a.u., freq(imag)=i36.93
C        3.007264   -1.167977    0.145465
C        1.789792   -0.487173    0.042499
C        1.626609    0.892837    0.066985
C        2.812947    1.629308    0.211712
C        4.057941    0.987460    0.321264
C        4.173443   -0.402847    0.289803
H        2.777049    2.714610    0.239929
H        4.951936    1.592922    0.432120
H        5.145431   -0.878377    0.374309
C       -0.023105    2.711811   -1.526634
H       -1.002419    3.185822   -1.648469
H        0.728919    3.493091   -1.377459
H        0.211985    2.159496   -2.440607
C        1.347579   -2.674105   -0.078438
H        0.655336   -3.494438   -0.179960
C       -0.321648    2.646869    1.367239
H        0.443271    3.428800    1.410154
H       -1.305205    3.123861    1.304914
H       -0.276775    2.054285    2.285138
O        0.756585   -1.402142   -0.094708
C        2.684902   -2.578549    0.063973
H        3.373962   -3.410575    0.106697
P       -0.072938    1.549312   -0.095290
Pd      -1.308776   -0.612701   -0.291683
C       -3.237497    0.256337   -0.787863
C       -3.566344   -0.652089    0.216822
H       -3.382622   -0.010042   -1.832408
H       -3.189612    1.317924   -0.562860
H       -1.891360   -2.060769   -0.464376
H       -3.936668   -1.628061   -0.086073
C       -3.770013   -0.294218    1.658980
H       -3.330656    0.673485    1.916195
H       -4.851540   -0.243702    1.850573
H       -3.367134   -1.062632    2.325779

28
Pd-F-t_187, G=-1064.822129 a.u., freq(imag)=i48.11
C       -3.885985   -1.698235    0.231982
C       -2.538623   -1.961973    0.117122
C       -1.414743   -1.079930    0.005332
C       -4.596794   -0.466935    0.273693
C       -1.602778    0.326890   -0.000714
C       -4.090599    0.806475    0.205972
C       -2.723993    1.169369    0.079225
H       -4.513508   -2.583526    0.301560
H       -2.264968   -3.013435    0.108443
H       -5.675555   -0.554093    0.370025
H       -4.796528    1.631322    0.252533
C       -0.884924    2.445305   -0.107954
H       -0.092216    3.171893   -0.194229
C       -2.227884    2.519642    0.007693
H       -2.822042    3.422199    0.039594
O       -0.480915    1.127122   -0.113671
S        0.136222   -1.800110   -0.123765
Pd       1.558253    0.207653   -0.274790
C        3.346199   -0.932694   -0.619182
C        3.854223    0.141612    0.118807
H        3.458117   -0.951116   -1.700962
H        3.182882   -1.892131   -0.133821
H        2.352180    1.550034   -0.429556
H        4.335088    0.945837   -0.432844
C        4.125032    0.101379    1.594672
H        3.564891   -0.689808    2.099669
H        5.198436   -0.089994    1.736607
H        3.906573    1.060156    2.073073

26
Pd-F-t_188, G=-1026.363972 a.u., freq(imag)=i585.60
C        1.038225    2.377311    0.013119
C        2.385803    2.437325    0.102080
C        2.875543    1.073247    0.114816
C        1.739267    0.264707    0.029210
C        4.129773    0.445706    0.187498
C        1.703094   -1.126982    0.006369
C        2.976182   -1.719686    0.080722
C        4.148949   -0.948717    0.168444
H        5.047541    1.021371    0.255618
H        0.257601    3.120389   -0.027974
H        2.973071    3.344165    0.153081
H        5.103602   -1.465642    0.223139
O        0.601361    1.060232   -0.033836
H        3.046921   -2.803315    0.069293
S        0.182899   -2.022032   -0.106471
Pd      -1.281469   -0.113610   -0.167977
C       -2.847256    1.358042   -0.243691
C       -3.597287    0.147703   -0.239378
H       -2.723569    1.903543   -1.176796
H       -2.801484    1.950182    0.668941
H       -2.635642   -0.981260   -0.278719
H       -4.025429   -0.150416   -1.197722
C       -4.410800   -0.267506    0.975944
H       -3.900459    0.004965    1.903721
H       -5.377717    0.249863    0.946684
H       -4.603097   -1.344025    0.991135

30
Pd-F-t_189, G=-1066.026773 a.u., freq(imag)=i529.55
C        0.992276    2.513479    0.409106
C        2.337778    2.606765    0.400326
C        2.855552    1.275179    0.158499
C        1.732157    0.449455    0.040278
C        4.124229    0.691820    0.024187
C        1.781438   -0.916222   -0.206552
C        3.054439   -1.476356   -0.354262
C        4.204291   -0.676909   -0.229853
H        5.024759    1.291642    0.107775
H        0.192916    3.223609    0.548740
H        2.908023    3.513507    0.547109
H        5.177828   -1.142110   -0.346111
O        0.578642    1.192694    0.192229
H        3.154311   -2.535190   -0.572488
S        0.265693   -1.862963   -0.377582
C        0.172901   -2.723458    1.250413
H       -0.759834   -3.292278    1.250124
H        1.018522   -3.409381    1.328578
H        0.180986   -2.007167    2.072636
Pd      -1.313847    0.014463   -0.221673
C       -2.829855    1.527663   -0.203168
C       -3.669163    0.410875   -0.413967
H       -2.568600    2.164250   -1.047008
H       -2.801458    1.988325    0.783672
H       -2.621562   -0.817577   -0.539060
H       -3.983026    0.224545   -1.441600
C       -4.572428   -0.146547    0.662464
H       -4.152056   -0.005816    1.661583
H       -5.524997    0.396286    0.610739
H       -4.790757   -1.206554    0.510921

32
Pd-F-t_190, G=-757.481543 a.u., freq(imag)=i599.68
C       -2.280393    2.306431    0.130803
C       -1.381990    3.318225    0.081987
C       -0.191165    1.402229   -0.036132
H       -1.528931    4.387066    0.110098
N       -0.114634    2.745104   -0.019699
N       -1.536024    1.129534    0.057320
C        1.122186    3.522298   -0.098881
H        1.102332    4.161287   -0.985566
H        1.229582    4.140055    0.796515
H        1.958262    2.827848   -0.167212
H       -3.354785    2.331086    0.209271
C       -1.991850   -0.207231    0.066088
C       -3.340092   -0.545095    0.157977
N       -1.014401   -1.130918   -0.022636
C       -3.681420   -1.895944    0.156621
H       -4.105203    0.218410    0.228436
C       -1.356388   -2.431566   -0.023393
C       -2.676455   -2.858879    0.064379
H       -4.724153   -2.188802    0.226932
H       -0.537085   -3.136894   -0.097256
H       -2.904630   -3.918620    0.060014
Pd       0.980680   -0.287705   -0.153329
C        2.247198   -2.017445   -0.292992
C        3.235515   -1.000414   -0.281936
H        1.997564   -2.499919   -1.236032
H        2.103043   -2.614236    0.606648
H        2.462740    0.355360   -0.261808
H        3.675409   -0.744290   -1.246173
C        4.134885   -0.774366    0.917936
H        3.606960   -0.960209    1.857176
H        4.974785   -1.476795    0.852127
H        4.548050    0.237587    0.940348

34
Pd-F-t_191, G=-833.693529 a.u., freq(imag)=i607.99
C       -2.375139    1.687015    0.074032
C       -1.734454    2.899248    0.034127
C       -0.101986    1.316933   -0.064768
H       -2.127173    3.903768    0.057265
N       -0.369130    2.641498   -0.049404
N       -1.339966    0.744182    0.011293
C        0.646138    3.693558   -0.112880
H        0.479742    4.315593   -0.996085
H        0.595083    4.312225    0.786783
H        1.624564    3.219518   -0.177475
C       -1.550176   -0.624610    0.023125
C       -2.871508   -1.099261    0.103062
N       -0.449031   -1.389076   -0.045039
C       -3.016392   -2.498058    0.110009
C       -0.621478   -2.720927   -0.036862
C       -1.887603   -3.308019    0.039668
H       -4.008196   -2.936782    0.169887
H        0.278356   -3.322528   -0.093337
H       -1.975356   -4.388695    0.043133
C       -3.956993   -0.138283    0.169940
H       -4.972556   -0.515912    0.231626
C       -3.722537    1.201807    0.156134
H       -4.536462    1.916463    0.205890
Pd       1.369309   -0.149006   -0.155777
C        2.934706   -1.613820   -0.267756
C        3.717779   -0.431918   -0.243966
H        2.791350   -2.133709   -1.212952
H        2.885223   -2.226076    0.631559
H        2.703554    0.757086   -0.247177
H        4.119354   -0.099528   -1.201650
C        4.536344   -0.040436    0.970994
H        4.035149   -0.321421    1.901163
H        5.494433   -0.572438    0.923321
H        4.751427    1.031132    0.996681

30
Pd-F-t_192, G=-718.952081 a.u., freq(imag)=i666.83
C       -3.059519    1.157109    0.151655
C       -1.838990   -1.062183    0.086932
C       -2.777234   -2.077574    0.181308
C       -2.610063    2.442025    0.093146
C       -0.803518    1.088591   -0.032616
H       -3.145874    3.378181    0.121208
N       -1.227436    2.380931   -0.019600
N       -1.942391    0.347618    0.073437
C       -0.357202    3.542339   -0.111490
H       -0.607569    4.138334   -0.995115
H       -0.456158    4.165942    0.782993
H        0.670370    3.188012   -0.193792
C       -0.679501   -2.908455    0.016684
H        0.200735   -3.534038   -0.048797
C       -2.015451   -3.276942    0.134967
H       -2.402641   -4.286908    0.182593
H       -4.057818    0.759164    0.239957
H       -3.851730   -1.981445    0.270231
N       -0.570386   -1.544919   -0.012810
Pd       0.906459   -0.066981   -0.156594
C        2.669755   -1.278697   -0.292668
C        3.227778    0.026048   -0.291099
H        2.596006   -1.828902   -1.227148
H        2.727912   -1.880608    0.611744
H        2.055430    1.091377   -0.279080
H        3.572712    0.405593   -1.252810
C        4.002348    0.544468    0.908174
H        3.552632    0.202272    1.844542
H        5.029614    0.160806    0.861780
H        4.050353    1.637566    0.927852

32
Pd-F-t_193, G=-795.158414 a.u., freq(imag)=i676.12
C       -2.660278    1.187510    0.086100
C       -1.449528   -0.900307    0.027149
C       -2.609565   -1.668177    0.110049
C       -3.847023   -0.952082    0.184266
C       -3.877855    0.430049    0.173076
C       -2.231117    2.505618    0.044290
C       -0.347284    1.216379   -0.066248
H       -4.788508   -1.492188    0.250769
H       -4.820946    0.962473    0.229509
H       -2.782167    3.432086    0.070251
N       -0.839258    2.484579   -0.047254
N       -1.471885    0.463086    0.015706
C       -0.016742    3.682150   -0.114552
H       -0.279534    4.275469   -0.996240
H       -0.158425    4.292617    0.783110
H        1.026993    3.374683   -0.182907
C       -0.713032   -2.907043   -0.005174
H        0.017143   -3.704708   -0.047157
C       -2.095354   -3.012244    0.087250
H       -2.661122   -3.933880    0.132248
N       -0.302303   -1.578679   -0.043151
Pd       1.296435   -0.115527   -0.161765
C        2.988451   -1.418929   -0.269023
C        3.620088   -0.148538   -0.246115
H        2.900704   -1.957560   -1.209148
H        2.991529   -2.028902    0.631908
H        2.502628    0.965895   -0.261122
H        4.005375    0.216827   -1.198054
C        4.390863    0.323446    0.974409
H        3.905326   -0.004496    1.897770
H        5.400162   -0.106719    0.945930
H        4.489196    1.412734    1.004356

29
Pd-F-t_194, G=-701.749799 a.u., freq(imag)=i576.59
C       -1.646116    1.189577    0.049184
C       -2.484841    2.316200    0.119930
C       -1.647241    3.438561    0.050724
C       -0.333729    2.954112   -0.059372
N       -0.332439    1.604152   -0.060326
H       -3.564116    2.314785    0.209707
H       -1.945857    4.478848    0.076058
H        0.590959    3.511284   -0.136736
C       -1.907167   -0.216563    0.068353
C       -3.197811   -0.785238    0.172299
N       -0.813191   -1.038496   -0.022628
C       -3.350859   -2.158331    0.180853
H       -4.056496   -0.126463    0.243969
C       -0.978243   -2.372967   -0.013815
C       -2.218362   -2.983645    0.085545
H       -4.342979   -2.594834    0.260582
H       -0.069735   -2.961484   -0.090446
H       -2.296956   -4.065219    0.088184
Pd       1.028610    0.052208   -0.169867
C        2.445152   -1.535862   -0.291367
C        3.291813   -0.402157   -0.274489
H        2.266448   -2.052913   -1.231763
H        2.360157   -2.141260    0.609773
H        2.346690    0.957429   -0.293284
H        3.714038   -0.092633   -1.229579
C        4.132326   -0.053612    0.938217
H        3.611073   -0.301864    1.866838
H        5.063368   -0.634393    0.900544
H        4.397218    1.007102    0.964327

29
Pd-F-t_195, G=-721.995199 a.u., freq(imag)=i500.89
C        0.428458    2.967890    0.048187
C        1.705880    3.411435    0.163105
C        2.546981    2.254506    0.188771
C        1.735506    1.159422    0.087722
O        0.420427    1.591407    0.000375
H       -0.536346    3.445533   -0.011447
H        2.021067    4.443339    0.223007
H        3.624458    2.249803    0.272340
C        1.948591   -0.277211    0.052277
C        3.239212   -0.820415    0.129021
N        0.855256   -1.077692   -0.059058
C        3.402852   -2.198850    0.090149
H        4.096358   -0.162411    0.217266
C        1.025580   -2.414368   -0.096552
C        2.275150   -3.015409   -0.025214
H        4.396548   -2.631745    0.148547
H        0.123259   -3.006796   -0.187016
H        2.357315   -4.095936   -0.059795
Pd      -1.052164   -0.094500   -0.168238
C       -2.951091    0.856860   -0.302342
C       -3.401294   -0.481874   -0.273418
H       -2.928130    1.388269   -1.252504
H       -3.062431    1.467969    0.592870
H       -2.014106   -1.339406   -0.296267
H       -3.662853   -0.930227   -1.232193
C       -4.058461   -1.097044    0.940529
H       -3.680551   -0.666687    1.871371
H       -5.134492   -0.889347    0.877063
H       -3.934947   -2.182406    0.972709

31
Pd-F-t_196, G=-798.183222 a.u., freq(imag)=i561.48
C        3.920691    1.125072    0.164781
C        2.575948    1.525588    0.098582
C        1.455114    0.679470    0.019848
C        4.437543   -0.170469    0.166837
C        1.327111   -0.700908   -0.015844
C        3.777312   -1.408584    0.104448
C        2.409854   -1.677873    0.023021
H        4.649785    1.929727    0.221311
H        5.520754   -0.232021    0.225438
H        4.425431   -2.282458    0.121765
O        0.306998    1.434091   -0.028750
N        0.130998   -1.320437   -0.095711
C        0.393871   -2.669573   -0.110928
H       -0.421612   -3.377890   -0.172565
C        0.695505    2.769669    0.018673
C        2.037276    2.871825    0.095172
H        2.605848    3.789981    0.144500
H       -0.110995    3.485257   -0.012582
C        1.749854   -2.934594   -0.041058
H        2.218849   -3.908758   -0.036479
Pd      -1.555493   -0.036571   -0.165849
C       -3.280659    1.205376   -0.260201
C       -3.931455   -0.051176   -0.228827
H       -3.195203    1.734443   -1.208206
H       -3.282363    1.820287    0.639398
H       -2.737911   -1.085096   -0.269772
H       -4.285979   -0.438314   -1.184967
C       -4.665682   -0.556908    0.994057
H       -4.207934   -0.199289    1.919890
H       -5.694104   -0.176582    0.948069
H       -4.718546   -1.648184    1.021887

27
Pd-F-t_197, G=-683.472203 a.u., freq(imag)=i607.70
C       -1.122251   -2.674831    0.051943
C       -2.461015   -2.846700    0.172918
C       -3.064565   -1.545450    0.202153
C       -2.059262   -0.620600    0.096532
O       -0.848719   -1.315164    0.002849
H       -0.267108   -3.327022   -0.012419
H       -2.973510   -3.797124    0.235281
H       -4.117462   -1.320973    0.290540
C       -1.928308    0.805449    0.058040
C       -2.884615    1.824385    0.121697
N       -0.667229    1.362046   -0.063601
C       -2.176955    3.040300    0.035672
H       -3.955179    1.693045    0.217469
C       -0.825138    2.712518   -0.076335
H       -2.595461    4.038708    0.052168
H        0.031407    3.368109   -0.164920
Pd       0.910773    0.027567   -0.168593
C        2.593813   -1.269263   -0.288145
C        3.229613    0.002355   -0.285176
H        2.509713   -1.817900   -1.224154
H        2.626893   -1.873424    0.617426
H        2.130689    1.058424   -0.302501
H        3.602497    0.356257   -1.247069
C        4.014374    0.491888    0.919431
H        3.551836    0.162866    1.853843
H        5.028323    0.075475    0.869832
H        4.098026    1.582170    0.939826

17
Pd-G-c_031, G=-882.335509 a.u.
C       -2.893269    0.465813    0.304802
H       -3.829666    0.988321    0.451985
C       -2.808511   -0.854953    0.293093
H       -3.629025   -1.548840    0.423241
F       -1.613843   -1.502510    0.105557
Cl      -1.512978    1.520691    0.082752
Pd       0.383812   -0.366972   -0.231911
C        2.294801    0.697188    0.323694
C        2.143401    0.569492   -1.063689
H        1.881627    1.589929    0.796200
H        1.272116   -1.582341   -0.390587
H        2.741580   -0.151733   -1.615279
H        1.707339    1.376187   -1.650166
C        3.249208   -0.095241    1.163070
H        3.619690   -0.987623    0.652768
H        4.105846    0.554477    1.394661
H        2.806560   -0.380622    2.122482

17
Pd-G-c_032, G=-820.581769 a.u.
C        2.626876    0.688320   -0.303163
H        3.526677    1.278929   -0.466559
C        2.783982   -0.632102   -0.318786
H        3.670503   -1.231156   -0.466974
F        1.668002   -1.468159   -0.118472
S        1.137938    1.583071   -0.048345
Pd      -0.276175   -0.409660    0.211489
C       -2.125021    0.670165   -0.282805
C       -2.006591    0.497732    1.101064
H       -1.741119    1.593607   -0.712267
H       -1.117874   -1.739102    0.368846
H       -2.599994   -0.254541    1.612123
H       -1.587107    1.286085    1.719548
C       -3.065633   -0.110856   -1.158300
H       -3.389868   -1.040089   -0.682584
H       -3.951324    0.506957   -1.366770
H       -2.606560   -0.351603   -2.122131

21
Pd-G-c_033, G=-860.228397 a.u.
C       -2.657309   -0.271785    0.621620
H       -3.644664   -0.018713    0.996970
C       -2.427869   -1.514808    0.220022
H       -3.122601   -2.345550    0.216226
F       -1.199278   -1.905262   -0.261203
S       -1.417612    1.007344    0.686636
C       -2.063901    2.197830   -0.561966
H       -1.376275    3.046984   -0.564108
H       -2.110915    1.742057   -1.551605
H       -3.051346    2.539838   -0.244978
Pd       0.524457   -0.369982   -0.329876
C        2.309035    0.711603    0.534461
C        2.110071    1.023707   -0.815238
H        1.817775    1.341603    1.276726
H        1.566102   -1.334525   -0.910496
H        2.763637    0.604808   -1.575876
H        1.558798    1.917169   -1.099491
C        3.384884   -0.188661    1.059969
H        3.829748   -0.811396    0.280109
H        4.171475    0.446861    1.492285
H        3.019094   -0.827445    1.869984

21
Pd-G-c_034, G=-492.183786 a.u.
C       -2.569628    0.436623    0.288562
H       -3.516432    0.962559    0.436117
C       -2.558633   -1.056871    0.302293
H       -3.501600   -1.594714    0.467992
N       -1.455136    1.036010    0.099079
O       -1.520006   -1.690335    0.130814
C       -1.413239    2.491072    0.069716
H       -0.728186    2.834238    0.852735
H       -0.999266    2.805938   -0.894406
H       -2.397702    2.947694    0.215892
Pd       0.264211   -0.464827   -0.204331
C        2.138452    0.734845    0.270871
C        1.965608    0.590198   -1.100668
H        1.696707    1.610541    0.748003
H        1.209586   -1.648357   -0.388472
H        2.570925   -0.116623   -1.661848
H        1.468504    1.362360   -1.683532
C        3.134235   -0.019445    1.101431
H        3.535271   -0.891697    0.579616
H        3.966229    0.659693    1.335900
H        2.707478   -0.337485    2.057934

25
Pd-G-c_035, G=-798.211176 a.u.
C       -2.630462    0.191584    0.223372
H       -3.679748    0.457064    0.325172
C       -2.294971   -1.224845    0.223907
H       -3.109876   -1.941688    0.356114
N       -1.091639   -1.670443    0.078232
C       -2.081170    3.010146    0.075375
H       -1.626593    3.590917    0.885244
H       -1.833661    3.503088   -0.871366
H       -3.166590    2.993706    0.203638
C       -0.855917   -3.115266    0.098474
H       -0.408045   -3.416839   -0.852830
H       -0.143798   -3.348274    0.895561
H       -1.786022   -3.670636    0.260844
P       -1.385132    1.306096    0.075909
Pd       0.531865   -0.314604   -0.198569
C        2.390257    1.030093    0.209762
C        2.285110    0.739694   -1.134564
H        1.904244    1.934385    0.575893
H        1.468166   -1.534206   -0.365336
H        2.916553   -0.018278   -1.589388
H        1.776183    1.417724   -1.815301
C        3.333784    0.363005    1.166422
H        3.767104   -0.549963    0.750090
H        4.149369    1.063254    1.395269
H        2.845590    0.126722    2.117818

21
Pd-G-c_036, G=-815.162878 a.u.
C       -2.757653   -0.295478    0.282421
H       -3.820820   -0.480961    0.435529
C       -2.312414    1.099073    0.260159
H       -3.069059    1.877817    0.387221
N       -1.070247    1.386525    0.094125
C       -0.665926    2.784441    0.072065
H        0.055239    2.952839    0.879858
H       -0.155358    2.986560   -0.876069
H       -1.509941    3.472627    0.187591
S       -1.758874   -1.584145    0.088321
Pd       0.289825   -0.407455   -0.200714
C        2.413364    0.532563    0.256955
C        2.206993    0.413380   -1.099418
H        2.105747    1.460175    0.740905
H        1.012866   -1.747847   -0.400548
H        2.661443   -0.397093   -1.662766
H        1.809182    1.242124   -1.680359
C        3.246298   -0.392316    1.093239
H        3.502466   -1.312603    0.562513
H        4.177480    0.127183    1.359705
H        2.748537   -0.647216    2.034721

21
Pd-G-c_037, G=-877.358645 a.u.
C        2.814933    0.001686   -0.349404
H        3.854226   -0.185036   -0.561606
C        2.141916    1.178110   -0.337308
H        2.760961    2.062744   -0.523708
N        0.822067    1.364756   -0.133548
C        0.349835    2.729111   -0.023062
H       -0.604780    2.865817   -0.550507
H        0.188544    3.042993    1.022436
H        1.060503    3.442086   -0.467287
Cl       1.872801   -1.491304   -0.037020
Pd      -0.299244   -0.405671    0.226454
C       -2.273391    0.386691   -0.375427
C       -2.104687    0.507427    1.003467
H       -1.974574    1.227868   -0.998694
H       -1.022345   -1.775361    0.496640
H       -2.604388   -0.180353    1.679541
H       -1.741746    1.433962    1.438433
C       -3.176594   -0.617373   -1.039914
H       -3.425679   -1.445248   -0.371021
H       -4.108576   -0.116555   -1.340429
H       -2.721097   -1.027104   -1.946631

21
Pd-G-c_038, G=-516.979031 a.u.
C        2.746451   -0.684779   -0.233961
H        3.676511   -1.189973   -0.431989
C        2.395401    0.613578   -0.303034
H        3.213783    1.325727   -0.447001
N        1.122722    1.086145   -0.230705
C        0.960113    2.506848   -0.016940
H       -0.014075    2.845384   -0.393435
H        1.018751    2.805931    1.045768
H        1.726159    3.086780   -0.556352
F        1.681729   -1.612728   -0.030726
Pd      -0.226804   -0.491734    0.157729
C       -2.054827    0.606856   -0.276191
C       -1.810554    0.603522    1.102514
H       -1.670510    1.445612   -0.854334
H       -1.135129   -1.762851    0.387425
H       -2.382455   -0.045649    1.759052
H       -1.299599    1.437734    1.574983
C       -3.139548   -0.191383   -0.949095
H       -3.477306   -1.024031   -0.326926
H       -3.996312    0.468561   -1.149679
H       -2.803674   -0.589794   -1.911321

29
Pd-G-c_039, G=-551.671243 a.u.
C       -2.448900   -0.424884    0.284746
H       -3.461354   -0.818426    0.416358
C       -2.276376    0.918537    0.281454
H       -3.082476    1.627760    0.454359
N       -1.444842   -1.331876    0.166833
N       -0.936687    1.464215    0.094120
C       -1.781287   -2.734064    0.011311
H       -1.052865   -3.362710    0.533911
H       -2.774525   -2.942202    0.438402
H       -1.799838   -3.055667   -1.042277
C       -0.551811    2.274579    1.269406
H        0.443518    2.710144    1.125535
H       -1.266016    3.097799    1.429660
H       -0.544693    1.637025    2.155732
C       -0.888087    2.298214   -1.126371
H       -1.597424    3.138053   -1.057514
H        0.118102    2.710116   -1.267310
H       -1.152909    1.683849   -1.989127
Pd       0.338783   -0.455931   -0.173330
C        2.387879    0.427108    0.209529
C        2.157253    0.364075   -1.152092
H        2.147372    1.354802    0.727329
H        0.979221   -1.854781   -0.372968
H        2.592540   -0.428741   -1.753553
H        1.788365    1.227056   -1.699295
C        3.272007   -0.523113    0.974657
H        3.463624   -1.438081    0.407241
H        4.236392   -0.039841    1.189267
H        2.825575   -0.802393    1.934933

25
Pd-G-c_040, G=-532.238958 a.u.
C        2.616349    0.304709   -0.135995
H        3.687970    0.165004   -0.169479
C        1.921497    1.452029   -0.296809
H        2.493303    2.369116   -0.465516
N        0.561281    1.524031   -0.285079
C       -0.028050    2.839448   -0.184739
H       -1.049212    2.839330   -0.588102
H       -0.089645    3.223889    0.850563
H        0.541545    3.581219   -0.768140
O        1.864407   -0.850295    0.222321
C        2.376181   -2.079428   -0.308255
H        3.412258   -2.208229    0.028288
H        1.755526   -2.882284    0.088368
H        2.343822   -2.073828   -1.403677
Pd      -0.242816   -0.353339    0.233712
C       -2.300735    0.114338   -0.347862
C       -2.149170    0.288238    1.028243
H       -2.151256    0.982288   -0.987427
H       -0.721519   -1.834596    0.549062
H       -2.527833   -0.456410    1.722155
H       -1.933086    1.268910    1.442594
C       -3.049339   -1.027991   -0.982824
H       -3.153152   -1.874139   -0.298752
H       -4.053588   -0.684252   -1.271826
H       -2.550229   -1.376349   -1.892421

29
Pd-G-c_041, G=-838.324394 a.u.
C       -1.101915    2.173320    0.315739
H       -1.281393    3.245175    0.473336
C       -2.202991    1.329269    0.336929
H       -3.204665    1.716211    0.494181
N        0.161536    1.796784    0.115442
C        1.196346    2.806307    0.147894
H        1.840082    2.751238   -0.742876
H        0.774073    3.822564    0.179011
H        1.853519    2.703931    1.027625
C       -2.830739   -1.019633   -1.370487
H       -2.644642   -2.089417   -1.507884
H       -3.902753   -0.858014   -1.206086
H       -2.527933   -0.487730   -2.276072
C       -2.492586   -1.412274    1.456027
H       -3.568552   -1.249837    1.591246
H       -2.311025   -2.472932    1.256001
H       -1.974706   -1.130720    2.376484
P       -1.857421   -0.373356    0.063309
Pd       0.420568   -0.330435   -0.212878
C        2.783923   -0.338299    0.190404
C        2.562448   -0.378431   -1.155264
H        2.868278    0.634378    0.671544
H        0.363931   -1.896365   -0.440102
H        2.611490   -1.313312   -1.705547
H        2.497077    0.533878   -1.741589
C        3.133836   -1.527276    1.041664
H        2.976628   -2.466821    0.504698
H        4.189228   -1.468428    1.343953
H        2.535845   -1.548830    1.959287

25
Pd-G-c_042, G=-855.252510 a.u.
C       -2.586703    0.739312    0.064324
H       -3.654304    0.907996   -0.000390
C       -1.681364    1.751996    0.278162
H       -2.096466    2.737041    0.525836
N       -0.349866    1.652309    0.186408
C        0.447765    2.805946    0.541101
H        0.913389    2.714478    1.537422
H        1.261198    2.962200   -0.182061
H       -0.154125    3.727309    0.552428
S       -1.981267   -0.835050   -0.437428
C       -2.173722   -1.915763    1.054886
H       -3.242820   -2.053035    1.235877
H       -1.707745   -2.879526    0.834182
H       -1.702656   -1.451921    1.922388
Pd       0.337976   -0.301437   -0.355950
C        2.472534    0.002065    0.389002
C        2.432826    0.163544   -0.979960
H        2.338564    0.883463    1.012848
H        0.675252   -1.783874   -0.774513
H        2.766226   -0.627577   -1.644804
H        2.296804    1.146336   -1.422678
C        3.000310   -1.220318    1.090550
H        3.074903   -2.074565    0.412337
H        4.000210   -1.005524    1.494627
H        2.364124   -1.502757    1.935797

25
Pd-G-c_043, G=-917.024718 a.u.
C       -2.744008   -0.570893    0.195408
H       -3.757714   -0.943596    0.271769
C       -2.415636    0.713921    0.168737
H       -3.226706    1.442170    0.229128
N       -1.077315    1.260146    0.085686
C       -0.813875    2.017372    1.347557
H        0.163675    2.499285    1.278534
H       -1.573555    2.794450    1.505090
H       -0.822409    1.329157    2.195002
C       -1.022425    2.191580   -1.079625
H       -0.031113    2.648612   -1.123737
H       -1.209544    1.635882   -2.000697
H       -1.769612    2.990474   -0.981403
Cl      -1.555457   -1.871572    0.113431
Pd       0.456798   -0.470443   -0.190677
C        2.437089    0.586917    0.205519
C        2.220398    0.424527   -1.157896
H        2.092754    1.513119    0.665332
H        1.330632   -1.718271   -0.363366
H        2.746677   -0.347228   -1.713068
H        1.778653    1.221083   -1.751216
C        3.389012   -0.227460    1.032364
H        3.696743   -1.146355    0.527330
H        4.283821    0.381877    1.222392
H        2.965639   -0.480343    2.009547

25
Pd-G-c_044, G=-556.654369 a.u.
C       -2.480797   -1.264183    0.350254
H       -3.297470   -1.953627    0.516881
C       -2.524829    0.058799    0.333716
H       -3.484364    0.546515    0.505737
N       -1.377550    0.911830    0.097202
C       -1.206844    1.817065    1.269955
H       -0.373467    2.497418    1.078353
H       -2.111390    2.416469    1.439311
H       -0.997756    1.224589    2.162949
C       -1.627685    1.720619   -1.132184
H       -0.779462    2.389413   -1.298026
H       -1.740473    1.055999   -1.991103
H       -2.536147    2.328389   -1.025351
F       -1.293214   -1.933012    0.137658
Pd       0.436582   -0.508957   -0.222314
C        2.230340    0.755842    0.279016
C        2.021908    0.677266   -1.100745
H        1.760661    1.581289    0.814007
H        1.488740   -1.600139   -0.440194
H        2.658506    0.048327   -1.717460
H        1.476634    1.459539   -1.623537
C        3.310442    0.035523    1.030531
H        3.746089   -0.783493    0.453292
H        4.103456    0.761555    1.260230
H        2.950236   -0.351524    1.988769

25
Pd-G-c_045, G=-532.274593 a.u.
C       -2.233727   -1.356564    0.303722
H       -3.069691   -2.047796    0.460389
C       -2.477300   -0.029211    0.300959
H       -3.468213    0.395237    0.451818
O       -1.063642   -1.940790    0.135232
N       -1.376318    0.906057    0.092999
C       -1.239148    1.798446    1.263724
H       -1.024139    1.197062    2.149319
H       -0.425950    2.515280    1.102978
H       -2.167182    2.365428    1.437239
C       -1.605685    1.709760   -1.126891
H       -1.683510    1.040961   -1.986348
H       -2.536293    2.293231   -1.046294
H       -0.774768    2.407644   -1.282167
Pd       0.390364   -0.556830   -0.176266
C        2.099380    0.842079    0.200131
C        1.911984    0.694016   -1.163916
H        1.609359    1.680530    0.693620
H        1.404325   -1.712127   -0.344923
H        2.557019    0.042866   -1.746750
H        1.326842    1.413791   -1.729876
C        3.203934    0.191330    0.991338
H        3.652615   -0.643443    0.446295
H        3.988626    0.932443    1.201229
H        2.840957   -0.182154    1.954482

29
Pd-G-c_046, G=-571.927284 a.u.
C        2.555629   -0.286406   -0.301184
H        3.572761   -0.639819   -0.437028
C        2.232135    1.002877   -0.250326
H        3.008622    1.758322   -0.358734
O        1.593150   -1.272279   -0.223761
N        0.869466    1.474211   -0.076898
C        0.481845    2.273219   -1.273820
H        0.501779    1.636199   -2.160288
H       -0.525662    2.672709   -1.133066
H        1.170801    3.115781   -1.421660
C        2.066142   -2.622789    0.032277
H        2.846865   -2.867837   -0.692333
H        2.445724   -2.693147    1.054808
H        1.207343   -3.275973   -0.105022
C        0.801161    2.328764    1.141337
H       -0.217073    2.708488    1.259666
H        1.074381    1.737914    2.017922
H        1.484306    3.184951    1.058603
Pd      -0.383529   -0.446617    0.167546
C       -2.470298    0.324836   -0.189789
C       -2.211270    0.197666    1.171769
H       -2.263592    1.288023   -0.655729
H       -1.060124   -1.819414    0.327444
H       -2.622795   -0.634679    1.735990
H       -1.877572    1.050746    1.756965
C       -3.328192   -0.607459   -0.995998
H       -3.501358   -1.557726   -0.485023
H       -4.299053   -0.120541   -1.164229
H       -2.897386   -0.805101   -1.982602

33
Pd-G-c_047, G=-877.987435 a.u.
C       -2.462863   -0.560311    0.318654
H       -3.418466   -1.064155    0.476189
C       -2.365194    0.768751    0.323601
H       -3.265488    1.358711    0.490167
N       -1.347808   -1.479965    0.108299
P       -0.757945    1.583648    0.055026
C       -1.240326   -2.361959    1.316409
H       -2.191732   -2.881613    1.491955
H       -0.450428   -3.094497    1.148977
H       -0.995152   -1.753127    2.188013
C       -1.666451   -2.324684   -1.089812
H       -0.874941   -3.062509   -1.222069
H       -2.626874   -2.837458   -0.946200
H       -1.724133   -1.689569   -1.975103
C       -0.575538    2.720667    1.498950
H        0.327054    3.327940    1.374311
H       -1.436686    3.391469    1.586527
H       -0.478322    2.140409    2.420718
C       -1.055908    2.732194   -1.360154
H       -1.893845    3.406758   -1.155087
H       -0.157795    3.333490   -1.535521
H       -1.270659    2.158410   -2.265937
Pd       0.569710   -0.468097   -0.219891
C        2.660661    0.463805    0.101337
C        2.486838    0.118194   -1.224215
H        2.410964    1.480659    0.400561
H        1.228400   -1.889824   -0.377442
H        2.934853   -0.785941   -1.624496
H        2.140542    0.849211   -1.950171
C        3.444808   -0.336241    1.100837
H        3.634210   -1.354733    0.752656
H        4.410233    0.161456    1.268440
H        2.939287   -0.380062    2.071347

25
Pd-G-c_048, G=-855.273158 a.u.
C       -2.625890   -0.680366    0.246920
H       -3.644319   -1.047151    0.368906
C       -2.428434    0.642783    0.235959
H       -3.252129    1.349978    0.350228
N       -1.110178    1.246482    0.089323
C       -0.818917    2.047828    1.300993
H        0.143449    2.556857    1.191895
H       -1.595515    2.811009    1.466219
H       -0.782006    1.384538    2.167421
C       -1.108073    2.121937   -1.104863
H       -0.133583    2.609867   -1.207184
H       -1.305024    1.516877   -1.992125
H       -1.879740    2.903862   -1.025631
S       -1.399900   -1.929660    0.086652
Pd       0.411142   -0.493238   -0.181463
C        2.370963    0.663704    0.204354
C        2.170088    0.544343   -1.152643
H        2.011288    1.565244    0.698498
H        1.227026   -1.797947   -0.348107
H        2.687504   -0.216545   -1.729585
H        1.698289    1.338301   -1.724436
C        3.328888   -0.173258    1.010577
H        3.638206   -1.068454    0.464203
H        4.225935    0.417485    1.246095
H        2.885990   -0.487596    1.961408

29
Pd-G-c_049, G=-894.925249 a.u.
C        2.583007    0.467107   -0.270210
H        3.667306    0.473884   -0.341369
C        1.900641    1.588912   -0.047520
H        2.436329    2.532487    0.073750
N        0.453709    1.680865    0.017516
C       -0.023462    2.418254   -1.191844
H       -1.106707    2.543495   -1.130480
H        0.440599    3.411690   -1.255621
H        0.224563    1.847617   -2.088634
C        0.082128    2.439942    1.243975
H       -1.004587    2.543993    1.285340
H        0.429384    1.899878    2.127259
H        0.527671    3.444277    1.237418
S        1.785494   -1.090595   -0.621224
C        2.519336   -2.186057    0.662465
H        2.312881   -1.808028    1.663682
H        2.063104   -3.168315    0.523973
H        3.594693   -2.253262    0.482142
Pd      -0.401455   -0.471925    0.066663
C       -2.690395    0.007988   -0.003992
C       -2.305034   -0.314143    1.279057
H       -2.667117    1.058756   -0.293725
H       -0.789514   -1.963636    0.061603
H       -2.501936   -1.301469    1.687248
H       -2.039844    0.458310    1.995966
C       -3.405730   -0.910559   -0.951777
H       -3.379596   -1.950194   -0.615806
H       -4.455562   -0.593228   -1.019433
H       -2.991539   -0.852904   -1.963767

21
Pd-G-c_050, G=-778.787736 a.u.
C       -2.117637   -1.757792    0.261302
H       -2.793408   -2.612177    0.402205
C       -2.691465   -0.417100    0.250134
H       -3.767928   -0.319932    0.368173
O       -0.908347   -2.008261    0.122626
P       -1.627024    0.870364    0.059517
C       -2.578763    2.440597    0.063144
H       -3.648386    2.267138    0.203823
H       -2.201803    3.087774    0.863599
H       -2.412472    2.961169   -0.887436
Pd       0.563840   -0.445683   -0.194192
C        2.263636    1.039064    0.230133
C        2.166180    0.763706   -1.125806
H        1.697389    1.886428    0.617707
H        1.642209   -1.530576   -0.326647
H        2.872731    0.091328   -1.604965
H        1.594116    1.411234   -1.786089
C        3.297309    0.469197    1.155057
H        3.818215   -0.387163    0.719713
H        4.035502    1.255276    1.368651
H        2.863780    0.175525    2.116567

17
Pd-G-c_051, G=-795.727734 a.u.
C       -2.636529   -0.928179    0.281951
H       -3.548487   -1.523593    0.424198
C       -2.761472    0.561458    0.284444
H       -3.759556    0.976441    0.428340
O       -1.561708   -1.501125    0.127213
S       -1.477807    1.545233    0.079173
Pd       0.288333   -0.374687   -0.203082
C        2.250156    0.720542    0.245538
C        2.092435    0.488963   -1.116248
H        1.861719    1.656811    0.648779
H        1.135693   -1.639026   -0.347927
H        2.657487   -0.296869   -1.610608
H        1.661131    1.250647   -1.762509
C        3.161164   -0.049094    1.152787
H        3.503257   -0.985668    0.705761
H        4.038989    0.579232    1.361818
H        2.690526   -0.259249    2.118642

17
Pd-G-c_052, G=-857.974120 a.u.
C       -2.770456    0.397197    0.299461
H       -3.727584    0.870568    0.451591
C       -2.510906   -0.924277    0.250005
H       -3.378242   -1.583640    0.377568
O       -1.372338   -1.551746    0.074442
Cl      -1.427732    1.558588    0.097227
Pd       0.285125   -0.400593   -0.191788
C        2.159957    0.734938    0.264443
C        2.003418    0.619015   -1.108022
H        1.756769    1.624053    0.749666
H        1.086833   -1.689381   -0.342980
H        2.578680   -0.109031   -1.673395
H        1.534278    1.410569   -1.686646
C        3.134874   -0.062484    1.089573
H        3.491045   -0.947521    0.554967
H        4.002007    0.567369    1.333927
H        2.689303   -0.384071    2.036377

17
Pd-G-c_053, G=-497.601622 a.u.
C       -2.553177    0.928512    0.331472
H       -3.317071    1.671705    0.494365
C       -2.636346   -0.408515    0.280501
H       -3.626654   -0.852711    0.421649
O       -1.651371   -1.271021    0.079726
F       -1.278035    1.512833    0.145834
Pd       0.114390   -0.314279   -0.191098
C        2.047007    0.693544    0.274849
C        1.869137    0.638984   -1.098883
H        1.687315    1.580820    0.797834
H        0.804317   -1.651582   -0.388600
H        2.401170   -0.092212   -1.701514
H        1.429756    1.474727   -1.638394
C        2.994870   -0.177635    1.056030
H        3.303448   -1.056808    0.483380
H        3.893634    0.401236    1.311559
H        2.546494   -0.514983    1.996097

21
Pd-G-c_054, G=-512.856183 a.u.
C        2.474134   -0.929385   -0.253112
H        3.398484   -1.499234   -0.388120
C        2.569105    0.386156    0.011523
H        3.487392    0.948128    0.136393
O        1.358099   -1.637426   -0.357478
O        1.375884    1.101506    0.285151
C        1.323599    2.375965   -0.357072
H        2.179759    2.985609   -0.041632
H        1.336718    2.270630   -1.448698
H        0.402479    2.867770   -0.034361
Pd      -0.253952   -0.511102    0.119779
C       -2.069040    0.778875   -0.092535
C       -1.881580    0.442650    1.239047
H       -1.636927    1.714419   -0.448359
H       -1.132786   -1.756387    0.013391
H       -2.482042   -0.332323    1.707337
H       -1.347629    1.106429    1.914425
C       -3.117848    0.177335   -0.991535
H       -3.507142   -0.760801   -0.586374
H       -3.955107    0.881656   -1.098952
H       -2.723499   -0.017415   -1.994135

25
Pd-G-c_055, G=-818.915882 a.u.
C       -1.849038   -1.922188    0.357100
H       -2.447395   -2.826733    0.533736
C       -2.480091   -0.708024    0.347354
H       -3.551877   -0.640784    0.513924
O       -0.581529   -2.174274    0.180754
C       -1.737557    1.926701    1.414943
H       -1.403154    1.491052    2.360810
H       -1.176023    2.850831    1.235547
H       -2.801453    2.176561    1.500154
C       -2.134711    1.623322   -1.411579
H       -2.067377    0.985356   -2.297409
H       -3.185318    1.891234   -1.250365
H       -1.563588    2.540668   -1.595210
P       -1.445943    0.706378    0.047588
Pd       0.669916   -0.571058   -0.181591
C        2.134784    1.108043    0.147955
C        2.091220    0.788653   -1.197358
H        1.496367    1.915482    0.502637
H        1.849520   -1.614041   -0.303418
H        2.867212    0.177947   -1.648005
H        1.457651    1.344729   -1.882614
C        3.227915    0.684926    1.091992
H        3.814537   -0.141849    0.682779
H        3.899688    1.535346    1.278644
H        2.821330    0.372795    2.059709

21
Pd-G-c_056, G=-835.858132 a.u.
C        2.684020   -0.000187    0.102487
H        3.713603    0.301474    0.255804
C        2.349411   -1.230631   -0.373855
H        3.168440   -1.912752   -0.638019
O        1.159997   -1.735622   -0.565029
S        1.410719    1.114624    0.616367
C        1.340653    2.340059   -0.762037
H        1.145832    1.836225   -1.710573
H        0.542222    3.055425   -0.541274
H        2.293092    2.873606   -0.810906
Pd      -0.413654   -0.587934    0.063013
C       -2.159183    0.824413    0.088824
C       -2.108688    0.120969    1.280341
H       -1.667348    1.796035    0.051946
H       -1.352542   -1.755985   -0.330849
H       -2.772963   -0.719843    1.457476
H       -1.617552    0.538351    2.155022
C       -3.127491    0.547705   -1.030629
H       -3.572670   -0.447034   -0.942192
H       -3.934251    1.294274   -1.008391
H       -2.641623    0.622238   -2.009084

21
Pd-G-c_057, G=-897.610051 a.u.
C       -2.814249   -0.320889    0.345500
H       -3.829783   -0.640888    0.531561
C       -2.418303    0.948772    0.350649
H       -3.133648    1.742910    0.544855
O       -1.123783    1.341677    0.136640
C       -0.929757    2.774092    0.000763
H       -1.297471    3.280901    0.896755
H        0.143262    2.931553   -0.097857
H       -1.446127    3.134737   -0.892399
Cl      -1.707891   -1.659396    0.037953
Pd       0.406675   -0.379656   -0.236745
C        2.383909    0.561849    0.364763
C        2.210619    0.575503   -1.017383
H        2.017836    1.419046    0.932365
H        1.225517   -1.628917   -0.481298
H        2.753939   -0.123744   -1.647914
H        1.799139    1.447757   -1.521237
C        3.303929   -0.357412    1.112140
H        3.629105   -1.206406    0.505702
H        4.192183    0.218808    1.407544
H        2.846521   -0.726741    2.035272

21
Pd-G-c_058, G=-537.236056 a.u.
C       -2.642813   -1.018875    0.359509
H       -3.483797   -1.669049    0.548743
C       -2.594933    0.303337    0.457089
H       -3.467935    0.878710    0.746995
O       -1.429082    1.000330    0.235379
C       -1.599847    2.413754   -0.039512
H       -2.164477    2.877657    0.773932
H       -0.599170    2.842525   -0.081568
H       -2.112853    2.550679   -0.995135
F       -1.503860   -1.717341   -0.008252
Pd       0.350403   -0.420645   -0.269034
C        2.159715    0.709624    0.421690
C        2.002924    0.775709   -0.968151
H        1.680397    1.484086    1.022869
H        1.333918   -1.525159   -0.585485
H        2.651114    0.196699   -1.621168
H        1.497627    1.621087   -1.431239
C        3.192133   -0.110878    1.134826
H        3.631136   -0.880916    0.495791
H        3.992932    0.567781    1.462096
H        2.786867   -0.577017    2.038249

29
Pd-G-c_059, G=-858.566791 a.u.
C        2.292240   -1.313802   -0.326557
H        3.055332   -2.073718   -0.475526
C        2.544658   -0.002249   -0.308135
H        3.571492    0.321570   -0.460793
O        1.021063   -1.828119   -0.177409
C        1.342325    2.371656   -1.468450
H        1.110868    1.847164   -2.399611
H        0.626431    3.190305   -1.340355
H        2.348939    2.797031   -1.538399
C        0.933491   -3.276493   -0.045930
H        1.476274   -3.744001   -0.871260
H        1.348653   -3.580576    0.918176
H       -0.123819   -3.522120   -0.102105
C        1.767052    2.213168    1.400315
H        1.053384    3.024788    1.576159
H        1.809990    1.585966    2.295025
H        2.755505    2.648793    1.220733
P        1.214226    1.204841   -0.043823
Pd      -0.658114   -0.423029    0.199226
C       -2.422040    0.939540   -0.183069
C       -2.298635    0.653779    1.173666
H       -1.933536    1.837900   -0.558004
H       -1.693613   -1.592479    0.347215
H       -2.962788   -0.063499    1.646511
H       -1.774042    1.334906    1.838494
C       -3.435561    0.321469   -1.100654
H       -3.876920   -0.584579   -0.678372
H       -4.236304    1.054721   -1.273013
H       -3.005671    0.087109   -2.079794

21
Pd-G-c_060, G=-835.859029 a.u.
C       -2.728577   -0.284857    0.171970
H       -3.783724   -0.535980    0.251506
C       -2.407013    1.005016    0.045981
H       -3.122407    1.821777    0.016460
O       -1.077273    1.397843   -0.148828
C       -0.772840    2.699452    0.354589
H       -0.841171    2.724793    1.448527
H        0.243591    2.938177    0.037209
H       -1.462476    3.437430   -0.073386
S       -1.620907   -1.658257    0.199981
Pd       0.323051   -0.437287   -0.174061
C        2.329405    0.612069    0.206798
C        2.107272    0.518056   -1.150802
H        2.002177    1.515714    0.721525
H        1.019737   -1.799099   -0.228863
H        2.594061   -0.250036   -1.745187
H        1.647074    1.331998   -1.705342
C        3.274422   -0.263344    0.987296
H        3.545157   -1.162707    0.426997
H        4.194895    0.295280    1.209670
H        2.839420   -0.571134    1.943618

25
Pd-G-c_061, G=-875.511808 a.u.
C       -2.621031    0.486521    0.148387
H       -3.700417    0.460615    0.254149
C       -1.951285    1.617317    0.385639
H       -2.457544    2.529297    0.691513
O       -0.588349    1.713947    0.280672
C       -0.051948    3.060140    0.314028
H       -0.386131    3.566905    1.223429
H        1.032355    2.959686    0.326891
H       -0.368905    3.609947   -0.576026
S       -1.854010   -0.991139   -0.486394
C       -2.168367   -2.203544    0.865323
H       -3.248207   -2.345368    0.948499
H       -1.699619   -3.140425    0.556894
H       -1.747937   -1.855354    1.808613
Pd       0.424476   -0.287430   -0.328716
C        2.586892    0.111993    0.436245
C        2.515060    0.285279   -0.930276
H        2.396000    0.976387    1.074209
H        0.865424   -1.691152   -0.714535
H        2.884464   -0.478613   -1.609292
H        2.332969    1.265747   -1.365137
C        3.175475   -1.083710    1.127580
H        3.317656   -1.926381    0.446126
H        4.155144   -0.800560    1.536685
H        2.561010   -1.406271    1.974296

21
Pd-G-c_062, G=-1101.769513 a.u.
C       -2.609069   -1.091452    0.207971
H       -3.541133   -1.649330    0.310549
C       -2.696875    0.335835    0.171864
H       -3.685359    0.788310    0.216684
S       -1.236167   -2.030318    0.111880
P       -1.272525    1.245431    0.091346
C       -1.712282    3.025212    0.011792
H       -2.790245    3.181117    0.101631
H       -1.194854    3.563792    0.814049
H       -1.362701    3.438497   -0.942345
Pd       0.540082   -0.432458   -0.170381
C        2.496709    0.882706    0.144048
C        2.393073    0.484108   -1.168813
H        2.054718    1.838841    0.424734
H        1.395254   -1.708106   -0.403726
H        2.983081   -0.345690   -1.547152
H        1.917973    1.120286   -1.911844
C        3.367458    0.232057    1.176808
H        3.749128   -0.736705    0.844431
H        4.222367    0.892386    1.379734
H        2.840463    0.102492    2.128511

25
Pd-G-c_063, G=-1203.665404 a.u.
C       -2.555520   -1.338044    0.326848
H       -3.380911   -2.025309    0.475338
C       -2.632524   -0.012392    0.299360
H       -3.623466    0.419634    0.441881
P       -1.208420    1.107172    0.039190
C       -1.316431    2.269194    1.469576
H       -0.564361    3.056609    1.353839
H       -2.304229    2.737790    1.526962
H       -1.118190    1.732745    2.401662
C       -1.731544    2.131541   -1.404886
H       -0.983071    2.910471   -1.583737
H       -1.802052    1.505590   -2.298784
H       -2.698834    2.611052   -1.223253
Cl      -1.038077   -2.241407    0.117193
Pd       0.698487   -0.487326   -0.217791
C        2.465234    0.901781    0.212124
C        2.365720    0.629916   -1.147189
H        1.957487    1.788392    0.590253
H        1.758012   -1.625063   -0.376850
H        3.041258   -0.078067   -1.618279
H        1.839395    1.309456   -1.812453
C        3.461464    0.276586    1.142696
H        3.922060   -0.617868    0.716243
H        4.250554    1.014366    1.346717
H        3.011172    0.022026    2.107535

25
Pd-G-c_064, G=-1141.913650 a.u.
C       -2.436503   -1.368513    0.319302
H       -3.289461   -2.031782    0.472758
C       -2.635279   -0.032392    0.310427
H       -3.631603    0.382413    0.457438
P       -1.218071    1.043862    0.047456
C       -1.267746    2.269868    1.438226
H       -0.494065    3.033393    1.300130
H       -2.242517    2.767216    1.496753
H       -1.078883    1.749553    2.381593
C       -1.665495    2.106139   -1.405502
H       -0.885524    2.855692   -1.580082
H       -1.747637    1.475900   -2.295599
H       -2.619104    2.622094   -1.246383
S       -0.930359   -2.247028    0.110566
Pd       0.644532   -0.527654   -0.199481
C        2.385048    0.961449    0.179569
C        2.309660    0.685845   -1.165926
H        1.859528    1.838261    0.555128
H        1.645323   -1.747211   -0.351438
H        2.974576   -0.038665   -1.625300
H        1.759988    1.334658   -1.841891
C        3.371539    0.337894    1.129339
H        3.833575   -0.554165    0.697861
H        4.163010    1.062972    1.368468
H        2.893774    0.054547    2.073189

29
Pd-G-c_065, G=-1181.565875 a.u.
C        2.696784   -0.188364   -0.398357
H        3.729489   -0.505723   -0.531348
C        2.355501    1.089731   -0.211744
H        3.142483    1.844161   -0.195152
P        0.617408    1.611126    0.025655
C        0.324352    2.831799   -1.328786
H       -0.664685    3.284321   -1.202513
H        1.076244    3.627605   -1.316236
H        0.353075    2.325305   -2.297474
C        0.686088    2.656859    1.545872
H       -0.298061    3.102064    1.724931
H        0.951203    2.041469    2.410145
H        1.419561    3.463075    1.440143
S        1.503463   -1.512151   -0.611541
C        2.078485   -2.726360    0.643433
H        1.422532   -3.593948    0.551289
H        3.104200   -3.013465    0.399894
H        2.017069   -2.308397    1.648255
Pd      -0.560920   -0.558073    0.097276
C       -2.767444    0.241528   -0.008663
C       -2.481235   -0.216581    1.259095
H       -2.603564    1.297816   -0.219380
H       -1.104104   -2.036465    0.133035
H       -2.826408   -1.192211    1.587369
H       -2.140496    0.464367    2.034669
C       -3.534174   -0.521665   -1.047993
H       -3.634229   -1.579011   -0.790288
H       -4.539228   -0.085194   -1.133116
H       -3.069428   -0.438556   -2.036224

17
Pd-G-c_066, G=-1180.957000 a.u.
C       -2.431971    1.195321    0.275855
H       -3.188665    1.967018    0.420959
C       -2.892041   -0.059838    0.300497
H       -3.911569   -0.389628    0.443637
S       -0.806986    1.784134    0.045617
Cl      -1.782594   -1.445804    0.083106
Pd       0.383891   -0.347444   -0.214040
C        2.346048    0.587006    0.287765
C        2.216753    0.439204   -1.090827
H        2.033099    1.531615    0.728780
H        1.104175   -1.744128   -0.379926
H        2.733210   -0.362989   -1.609503
H        1.855130    1.260220   -1.703003
C        3.201125   -0.287549    1.162812
H        3.453038   -1.232146    0.673462
H        4.132983    0.246804    1.398227
H        2.705993   -0.506691    2.113930

21
Pd-G-c_067, G=-1158.849521 a.u.
C       -2.697273    0.545738    0.104311
C       -2.048793    1.693984    0.383619
S       -1.819098   -0.887590   -0.486827
S       -0.333276    1.998954    0.345166
C       -2.075724   -2.092601    0.881376
H       -3.145198   -2.304508    0.958818
H       -1.536195   -3.004433    0.617074
H       -1.699274   -1.686809    1.820816
H       -3.780059    0.457369    0.112221
H       -2.659424    2.552656    0.665956
Pd       0.447093   -0.225685   -0.330244
C        2.566922    0.310168    0.364030
C        2.530206    0.249020   -1.013310
H        2.393190    1.272660    0.840675
H        0.849861   -1.712505   -0.714516
H        2.903466   -0.621587   -1.543458
H        2.351253    1.143057   -1.603980
C        3.120439   -0.770153    1.252263
H        3.220132   -1.720662    0.720761
H        4.112102   -0.467081    1.617813
H        2.487179   -0.925402    2.131897

21
Pd-G-c_068, G=-1220.598475 a.u.
C       -2.662253    0.610057   -0.071416
H       -3.552442    1.234114   -0.113199
C       -2.817138   -0.678268    0.217815
H       -3.773546   -1.152367    0.406017
S       -1.142123    1.415709   -0.521926
C       -1.056205    2.738474    0.755195
H       -0.178628    3.343732    0.516386
H       -1.948365    3.363493    0.675959
H       -0.967953    2.312573    1.755142
Cl      -1.493596   -1.840317    0.342197
Pd       0.538355   -0.490094   -0.159878
C        2.478157    0.685794    0.088864
C        2.355835    0.186006   -1.203945
H        2.087904    1.685192    0.282915
H        1.415306   -1.742255    0.000097
H        2.931686   -0.681007   -1.516161
H        1.934640    0.795718   -1.999865
C        3.380277    0.125221    1.148195
H        3.728084   -0.882449    0.907605
H        4.255497    0.784675    1.234661
H        2.896559    0.113226    2.130048

23
Pd-G-c_069, G=-1035.956959 a.u.
C       -1.961077   -0.725420    0.026783
C       -1.991956    0.663243    0.054475
C       -3.214343    1.322933    0.160204
C       -4.386032    0.567417    0.236117
C       -4.336735   -0.828305    0.206525
C       -3.111673   -1.490346    0.100502
H       -3.244303    2.406999    0.181725
H       -5.339797    1.077951    0.318185
H       -5.251211   -1.408984    0.265510
H       -3.038596   -2.572394    0.074688
F       -0.747835   -1.385761   -0.077328
Cl      -0.497012    1.608200   -0.044653
Pd       1.291339   -0.358368   -0.250438
C        3.196803    0.612523    0.450339
C        3.145093    0.504557   -0.945284
H        2.791504    1.519585    0.901684
H        2.130323   -1.614626   -0.362276
H        3.749221   -0.238680   -1.459710
H        2.789572    1.334705   -1.552744
C        4.049588   -0.230460    1.348942
H        4.416464   -1.133799    0.855496
H        4.914819    0.375967    1.653615
H        3.522116   -0.506205    2.267392

25
Pd-G-c_070, G=-1012.653006 a.u.
C       -4.274666   -0.847489    0.182021
C       -4.744373    0.486540    0.170307
C       -3.989038    1.638159    0.098902
C       -2.984930   -1.337044    0.124609
C       -2.584091    1.743887    0.021667
C       -1.720816   -0.673919    0.035950
C       -1.634065    0.751394   -0.004389
H       -5.047105   -1.609901    0.244859
H       -5.822326    0.612070    0.224309
H       -4.525305    2.582711    0.101976
H       -2.899852   -2.420504    0.148906
H       -2.173489    2.749407   -0.025467
F       -0.362172    1.252566   -0.084792
S       -0.345252   -1.706422   -0.011501
Pd       1.510492   -0.259525   -0.201352
C        3.362671    1.017813    0.371715
C        3.274915    0.876429   -0.997983
H        2.858729    1.871769    0.828601
H        2.401073   -1.477559   -0.274563
H        3.910094    0.171945   -1.528959
H        2.773724    1.626263   -1.606855
C        4.313892    0.271434    1.262620
H        4.768769   -0.583915    0.756101
H        5.115498    0.957238    1.569430
H        3.824158   -0.074950    2.178451

23
Pd-G-c_071, G=-974.194416 a.u.
C       -1.925027   -0.694838    0.031428
C       -1.796103    0.694214    0.020871
C       -3.012524    1.400917    0.134530
C       -4.234254    0.741062    0.244809
C       -4.297127   -0.656113    0.247976
C       -3.115470   -1.390873    0.138817
H       -2.975062    2.486070    0.132836
H       -5.147135    1.324266    0.329472
H       -5.249006   -1.170636    0.334377
H       -3.105491   -2.476086    0.136676
F       -0.762873   -1.472661   -0.073651
S       -0.251867    1.545031   -0.127039
Pd       1.207045   -0.416811   -0.237068
C        2.982766    0.690266    0.435548
C        3.002070    0.516376   -0.953536
H        2.542139    1.606450    0.824330
H        2.086393   -1.729449   -0.308144
H        3.654956   -0.225478   -1.403663
H        2.632292    1.298526   -1.610484
C        3.846436   -0.074937    1.399466
H        4.232221   -0.997916    0.958840
H        4.696261    0.558574    1.692865
H        3.299500   -0.324028    2.314027

27
Pd-G-c_072, G=-1013.847593 a.u.
C       -1.871119   -0.784309   -0.355473
C       -1.852911    0.421395    0.343944
C       -3.028644    0.804443    1.005395
C       -4.167438    0.001188    0.937639
C       -4.143864   -1.196236    0.218271
C       -2.980321   -1.605011   -0.439331
H       -3.040086    1.729511    1.573520
H       -5.071289    0.308639    1.453219
H       -5.028743   -1.822679    0.170374
H       -2.928718   -2.532244   -0.999822
F       -0.718673   -1.205700   -1.006207
S       -0.386462    1.454218    0.434093
C       -0.620054    2.571108   -1.014445
H       -1.531683    3.152662   -0.865124
H        0.240723    3.244217   -1.033361
H       -0.675480    2.004355   -1.945254
Pd       1.301361   -0.300560   -0.404277
C        3.017076    0.085559    1.002385
C        3.256119    0.622521   -0.267184
H        2.529654    0.726791    1.737291
H        2.173367   -1.436763   -0.961571
H        3.954046    0.137725   -0.944494
H        3.038392    1.668227   -0.472228
C        3.660446   -1.153735    1.546048
H        4.114666   -1.767497    0.764442
H        4.446844   -0.843628    2.249436
H        2.951403   -1.761251    2.117186

29
Pd-G-c_073, G=-1069.423886 a.u.
C        4.694167    0.422384    0.081918
C        4.295713   -0.875054    0.228389
C        2.981147   -1.405084    0.060013
C        3.867743    1.527929   -0.281491
C        1.788339   -0.763605   -0.105948
C        2.508518    1.621668   -0.371887
C        1.444492    0.658536   -0.104095
H        5.752582    0.636280    0.201998
H        5.058918   -1.613320    0.457524
H        2.926250   -2.490141    0.088744
H        4.405759    2.444591   -0.512384
H        2.144398    2.592951   -0.686810
N        0.198834    1.042682    0.066304
C       -0.096374    2.474833    0.120862
H       -0.037605    2.940747   -0.872521
H       -1.111249    2.617314    0.493058
H        0.580600    3.009865    0.797199
Cl       0.413362   -1.894259   -0.293964
Pd      -1.463217   -0.416601    0.197476
C       -3.281196    0.861087   -0.250813
C       -3.113264    0.682580    1.119087
H       -2.805202    1.724452   -0.715360
H       -2.493465   -1.559208    0.295670
H       -3.750508   -0.007093    1.665643
H       -2.584144    1.419012    1.719243
C       -4.322065    0.175452   -1.087572
H       -4.759487   -0.688001   -0.580565
H       -5.122347    0.898650   -1.299068
H       -3.918837   -0.143162   -2.053805

29
Pd-G-c_074, G=-709.062182 a.u.
C       -4.669045    0.072727    0.263376
C       -4.177737   -1.201188    0.205974
C       -2.814309   -1.595484    0.080223
C       -3.921308    1.287393    0.209969
C       -1.697935   -0.828454   -0.006897
C       -2.576092    1.513977    0.095176
C       -1.448284    0.604779   -0.010482
H       -5.745230    0.184961    0.359527
H       -4.890777   -2.018584    0.259371
H       -2.620173   -2.664593    0.046785
H       -4.525218    2.189805    0.272112
H       -2.299662    2.561117    0.082637
N       -0.201368    1.019637   -0.113745
C        0.074831    2.454355   -0.139990
H       -0.234806    2.950332    0.789520
H        1.148146    2.611030   -0.256679
H       -0.422360    2.952763   -0.982288
F       -0.542075   -1.583980   -0.121902
Pd       1.421945   -0.471066   -0.260972
C        3.196432    0.620721    0.530495
C        3.197037    0.587318   -0.869186
H        2.709819    1.465882    1.017658
H        2.408067   -1.647618   -0.382267
H        3.879290   -0.070698   -1.400166
H        2.791292    1.415641   -1.445645
C        4.107163   -0.187244    1.408073
H        4.562184   -1.025798    0.875648
H        4.907899    0.474357    1.768337
H        3.585795   -0.564584    2.293105

37
Pd-G-c_075, G=-743.742313 a.u.
C        3.701432    0.630120    1.301070
C        2.514561    1.211323    0.746084
C        1.505319    0.644135    0.022143
C        4.270925   -0.573577    1.004583
C        1.359599   -0.793616   -0.278112
C        3.773029   -1.541710    0.077616
C        2.535803   -1.627524   -0.488196
H        4.245557    1.277773    1.983554
H        2.418111    2.268096    0.965494
H        5.225780   -0.802175    1.470046
H        4.468130   -2.335871   -0.186132
C       -0.078047   -2.659987   -0.753328
H        0.479916   -3.325577   -0.083421
H       -1.141034   -2.886346   -0.653248
H        0.211404   -2.889612   -1.788035
H        2.374248   -2.472527   -1.150972
C        0.286903    2.825809    0.110187
H        0.187528    2.748836    1.193732
H        1.155055    3.445014   -0.147790
H       -0.608227    3.295629   -0.294700
C        0.521540    1.606446   -1.977666
H        0.567112    0.621938   -2.442911
H       -0.351922    2.140902   -2.354197
H        1.431339    2.170003   -2.217979
N        0.143152   -1.253170   -0.433424
N        0.395118    1.464942   -0.484924
Pd      -1.393411    0.267227   -0.157828
C       -2.979711   -1.014939    0.866234
C       -3.307572   -0.810946   -0.461874
H       -2.382927   -1.891728    1.117772
H       -2.341750    1.482985    0.035309
H       -4.069915   -0.088921   -0.739478
H       -3.032086   -1.535073   -1.224732
C       -3.623716   -0.316515    2.029337
H       -4.186843    0.566727    1.718101
H       -4.315330   -1.017315    2.517497
H       -2.885525   -0.021732    2.782138

27
Pd-G-c_076, G=-645.775769 a.u.
C       -4.166236   -0.764988    0.215231
C       -3.048085   -1.527880    0.115934
C       -1.757244   -0.887640    0.022008
C       -1.690070    0.634798    0.032070
C       -2.944402    1.368381    0.143351
C       -4.113013    0.690637    0.231720
H       -5.140088   -1.240831    0.286149
H       -3.072722   -2.612057    0.103673
H       -2.940040    2.450908    0.164682
H       -5.048145    1.235061    0.318889
O       -0.708356   -1.558508   -0.068257
N       -0.492273    1.123660   -0.057851
C       -0.220843    2.551745   -0.069521
H        0.277533    2.813159    0.872420
H        0.482437    2.760374   -0.881945
H       -1.101253    3.185047   -0.192604
Pd       1.114436   -0.468980   -0.223111
C        3.009335    0.625181    0.392828
C        2.951146    0.475770   -0.985173
H        2.588321    1.534386    0.823190
H        1.990260   -1.719205   -0.338227
H        3.552313   -0.277785   -1.486415
H        2.555268    1.267775   -1.616668
C        3.875189   -0.183988    1.314438
H        4.261285   -1.086114    0.833688
H        4.726871    0.438922    1.622093
H        3.342009   -0.466219    2.227859

29
Pd-G-c_077, G=-684.689073 a.u.
C       -4.038601   -1.242617    0.153174
C       -2.699312   -1.619960    0.047570
C       -1.509438   -0.868297   -0.017259
C       -4.596092    0.026685    0.228910
C       -1.404161    0.614382    0.002429
C       -3.890448    1.236888    0.211739
C       -2.530814    1.486185    0.115575
H       -4.742039   -2.073364    0.180520
H       -2.501569   -2.688109    0.004770
H       -5.678026    0.090820    0.309936
H       -4.505274    2.133107    0.285429
O       -0.413192   -1.550429   -0.106298
N       -0.156869    1.072005   -0.094714
H       -2.279231    2.540902    0.129649
C        0.088775    2.500519   -0.109948
H       -0.425088    3.004838   -0.942835
H       -0.228337    2.993023    0.822830
H        1.160204    2.682778   -0.230036
Pd       1.329059   -0.481337   -0.219175
C        3.134596    0.613608    0.451359
C        3.101201    0.565037   -0.936635
H        2.693883    1.480383    0.942896
H        2.213206   -1.762703   -0.320908
H        3.733763   -0.129879   -1.481085
H        2.688363    1.387154   -1.515441
C        4.052837   -0.210333    1.315472
H        4.459400   -1.066824    0.771457
H        4.889389    0.416702    1.656733
H        3.537024   -0.580513    2.207172

33
Pd-G-c_078, G=-724.325956 a.u.
C        4.048679    0.886090    0.668598
C        2.746297    1.363290    0.344975
C        1.614123    0.692090   -0.033347
C        4.547868   -0.380097    0.539329
C        1.388984   -0.759627   -0.124445
C        3.842847   -1.514902    0.052460
C        2.513308   -1.668543   -0.233736
H        4.731762    1.651602    1.026612
H        2.647314    2.438562    0.437179
H        5.591928   -0.534156    0.796281
H        4.449255   -2.405009   -0.099762
O        0.470651    1.411431   -0.340706
N        0.144449   -1.188494   -0.175876
H        2.241691   -2.655602   -0.589555
C       -0.125182   -2.620561   -0.263167
H       -1.197548   -2.791212   -0.155622
H        0.177304   -3.034902   -1.234637
H        0.384899   -3.184071    0.528051
C        0.525049    2.852239   -0.512552
H        1.328645    3.105887   -1.207843
H       -0.439728    3.126639   -0.931791
H        0.669102    3.342347    0.453761
Pd      -1.418452    0.320738   -0.234988
C       -3.143252   -0.768735    0.673546
C       -3.232260   -0.765379   -0.718426
H       -2.623612   -1.601044    1.148451
H       -2.395716    1.522922   -0.301432
H       -3.938266   -0.110601   -1.221222
H       -2.858400   -1.601643   -1.304059
C       -3.996527    0.059403    1.590893
H       -4.486032    0.884710    1.068345
H       -4.771706   -0.591522    2.019440
H       -3.418043    0.459551    2.429248

37
Pd-G-c_079, G=-1030.393520 a.u.
C        3.932667    0.236138    1.268153
C        2.761394    0.922885    0.806781
C        1.670577    0.460795    0.123761
C        4.375381   -0.995419    0.883608
C        1.386267   -0.932586   -0.260409
C        3.753590   -1.871320   -0.064648
C        2.490699   -1.837853   -0.574071
H        4.566442    0.804296    1.944200
H        2.751139    1.977457    1.071800
H        5.331435   -1.327330    1.280068
H        4.376836   -2.694058   -0.408696
C       -0.168950   -2.664051   -0.834840
H        0.367243   -3.405833   -0.230641
H       -1.238250   -2.844710   -0.723384
H        0.084326   -2.829269   -1.891240
H        2.249292   -2.620550   -1.286658
C        0.430894    3.115516    0.735707
H        0.345914    2.847133    1.792080
H        1.366298    3.657194    0.562107
H       -0.404837    3.774456    0.481951
C        0.660118    2.192255   -2.022104
H        0.675786    1.337930   -2.703909
H       -0.130148    2.877079   -2.344001
H        1.625912    2.706611   -2.059762
N        0.133931   -1.294997   -0.418032
P        0.291910    1.615877   -0.311377
Pd      -1.478680    0.207405   -0.153400
C       -3.178084   -1.252700    0.769283
C       -3.464826   -0.973362   -0.537371
H       -2.554157   -2.119036    0.990258
H       -2.422866    1.436849    0.011078
H       -4.199591   -0.217830   -0.800281
H       -3.127043   -1.621435   -1.342427
C       -3.816678   -0.590175    1.955472
H       -4.393057    0.293329    1.669170
H       -4.494292   -1.305708    2.441133
H       -3.071538   -0.301132    2.704518

27
Pd-G-c_080, G=-968.753206 a.u.
C       -1.900090   -0.772095    0.052421
C       -1.661794    0.707414    0.020958
C       -2.824273    1.582653    0.112729
C       -4.070724    1.062484    0.228369
C       -4.285207   -0.366803    0.258359
C       -3.243951   -1.245829    0.174445
H       -2.680437    2.655633    0.096529
H       -4.930751    1.720808    0.301546
H       -5.300472   -0.741004    0.349535
H       -3.413150   -2.317292    0.196729
N       -0.431211    1.127069   -0.084237
C       -0.152497    2.560439   -0.139902
H       -0.420532    3.045013    0.807521
H        0.911533    2.714227   -0.314938
H       -0.708800    3.046687   -0.949582
S       -0.644769   -1.881512   -0.059141
Pd       1.183864   -0.420477   -0.219632
C        3.093863    0.821179    0.424429
C        3.018111    0.716580   -0.944985
H        2.604569    1.669396    0.904853
H        2.118228   -1.641027   -0.331403
H        3.634100    0.001596   -1.483525
H        2.540737    1.488265   -1.544564
C        3.994976    0.009410    1.307632
H        4.437337   -0.838025    0.778143
H        4.806067    0.658032    1.667028
H        3.468139   -0.358233    2.194355

29
Pd-G-c_081, G=-1007.672395 a.u.
C       -4.685661    0.389787    0.147240
C       -4.256998   -0.915413    0.033815
C       -2.941413   -1.417119    0.012994
C       -3.853072    1.520292    0.264650
C       -1.692297   -0.799733    0.035356
C       -2.480727    1.624693    0.215176
C       -1.430378    0.654328    0.015118
H       -5.757915    0.566691    0.171528
H       -5.032429   -1.676652   -0.027746
H       -2.884371   -2.502498   -0.034684
H       -4.372806    2.465660    0.413651
H       -2.122571    2.638346    0.350340
N       -0.173963    1.045118   -0.155612
C        0.119524    2.467146   -0.251568
H       -0.020849    2.992078    0.706356
H        1.161166    2.601675   -0.547641
H       -0.502398    2.971152   -1.005009
S       -0.337264   -1.906685    0.056969
Pd       1.420925   -0.436423   -0.183997
C        3.213025    0.881013    0.360341
C        3.164855    0.716723   -1.007872
H        2.712253    1.745131    0.794977
H        2.384029   -1.665580   -0.209899
H        3.814879    0.003451   -1.505786
H        2.674642    1.444416   -1.648818
C        4.167027    0.163607    1.278291
H        4.619820   -0.703748    0.790560
H        4.969470    0.851241    1.582726
H        3.665204   -0.176697    2.189840

33
Pd-G-c_082, G=-1047.320131 a.u.
C       -4.603630    0.617046   -0.343575
C       -4.174076   -0.594221   -0.800741
C       -2.892205   -1.197316   -0.591770
C       -3.854113    1.548195    0.444919
C       -1.724214   -0.661907   -0.121855
C       -2.515907    1.593223    0.697976
C       -1.431547    0.738099    0.215627
H       -5.638172    0.885934   -0.539960
H       -4.891950   -1.211849   -1.333562
H       -2.841789   -2.246181   -0.876141
H       -4.440214    2.348945    0.890716
H       -2.190030    2.408295    1.336632
N       -0.192824    1.165015    0.162162
C        0.092366    2.568749    0.456529
H        0.075322    2.766865    1.537415
H        1.090137    2.814646    0.091031
H       -0.618059    3.246030   -0.031482
S       -0.337808   -1.833040   -0.056897
C       -0.290148   -2.235330    1.742587
H        0.575549   -2.884643    1.889681
H       -0.187183   -1.330989    2.343253
H       -1.205371   -2.772974    1.998470
Pd       1.416643   -0.274915   -0.318562
C        3.337284    0.982754    0.126444
C        3.009715    1.043859   -1.210333
H        2.916310    1.734094    0.794486
H        2.395509   -1.422957   -0.672025
H        3.547592    0.447069   -1.941754
H        2.395116    1.849886   -1.603472
C        4.444152    0.150458    0.707792
H        4.809046   -0.599916    0.002122
H        5.278085    0.815631    0.971605
H        4.133164   -0.349927    1.630438

27
Pd-G-c_083, G=-1030.962733 a.u.
C        1.979107   -0.682059   -0.057798
C        1.590268    0.682237    0.001055
C        2.696880    1.580436   -0.117591
C        4.005541    1.136702   -0.263796
C        4.319369   -0.224854   -0.306563
C        3.275947   -1.146102   -0.200469
H        2.507392    2.646703   -0.091208
H        4.799555    1.875178   -0.347044
H        5.342709   -0.566683   -0.421438
H        3.466294   -2.214756   -0.230889
N        0.294913    1.068589    0.165150
C        0.054765    2.495006    0.226080
H        0.341334    3.022305   -0.700631
H       -1.008714    2.690888    0.391385
H        0.598581    2.979183    1.054481
Cl       0.679380   -1.920632    0.067986
Pd      -1.219563   -0.422798    0.243480
C       -2.900352    0.809746   -0.505004
C       -2.926230    0.748764    0.887533
H       -2.363681    1.635199   -0.968962
H       -2.239653   -1.614460    0.335327
H       -3.642608    0.109697    1.395337
H       -2.471052    1.530148    1.489179
C       -3.851579    0.072105   -1.408373
H       -4.344325   -0.755960   -0.892382
H       -4.622002    0.772025   -1.763538
H       -3.340062   -0.321984   -2.291944

35
Pd-G-c_084, G=-705.275739 a.u.
C        2.808041   -1.470874    0.030592
C        1.657327   -0.688733    0.043722
C        1.723939    0.732688    0.053014
C        3.026939    1.300594    0.015561
C        4.167536    0.504274   -0.012090
C        4.077798   -0.888607   -0.003134
H        2.721819   -2.554731    0.041573
H        3.137225    2.378226    0.000818
H        5.143023    0.984509   -0.045243
H        4.967864   -1.509676   -0.027086
C        0.697652    2.919084    0.153181
H       -0.287477    3.366043    0.278119
H        1.326878    3.247585    0.996469
H        1.144325    3.330556   -0.768406
C        0.129239   -2.318961   -0.959338
H       -0.896685   -2.698920   -0.919012
H        0.304004   -1.853241   -1.931511
H        0.810503   -3.173725   -0.847503
N        0.571808    1.472227    0.116768
N        0.320238   -1.309936    0.103617
C        0.112469   -1.922801    1.438506
H       -0.892705   -2.350676    1.500785
H        0.844612   -2.720271    1.628193
H        0.221517   -1.151612    2.203592
Pd      -1.131172    0.443323   -0.184790
C       -3.068940   -0.663632    0.162097
C       -2.877362   -0.473056   -1.195322
H       -2.738442   -1.607032    0.595805
H       -1.923823    1.761382   -0.367597
H       -3.402794    0.315258   -1.726057
H       -2.443361   -1.251684   -1.816373
C       -4.023682    0.132181    1.014194
H       -4.308180    1.069702    0.528544
H       -4.936119   -0.454252    1.196154
H       -3.588358    0.370705    1.990463

29
Pd-G-c_085, G=-684.689073 a.u.
C       -4.038597   -1.242620    0.153171
C       -2.699309   -1.619964    0.047564
C       -1.509436   -0.868298   -0.017262
C       -4.596090    0.026681    0.228915
C       -1.404163    0.614383    0.002426
C       -3.890449    1.236884    0.211751
C       -2.530815    1.486184    0.115583
H       -4.742035   -2.073368    0.180514
H       -2.501565   -2.688112    0.004760
H       -5.678023    0.090813    0.309944
H       -4.505275    2.133102    0.285450
O       -0.413189   -1.550424   -0.106302
N       -0.156871    1.072007   -0.094726
C        0.088770    2.500522   -0.109962
H       -0.228328    2.993024    0.822821
H        1.160197    2.682783   -0.230068
H       -0.425107    3.004840   -0.942840
H       -2.279233    2.540902    0.129664
Pd       1.329060   -0.481334   -0.219175
C        3.134592    0.613609    0.451361
C        3.101210    0.565024   -0.936632
H        2.693886    1.480392    0.942889
H        2.213206   -1.762703   -0.320897
H        3.733777   -0.129897   -1.481070
H        2.688387    1.387139   -1.515452
C        4.052819   -0.210335    1.315489
H        4.459389   -1.066826    0.771479
H        4.889366    0.416697    1.656766
H        3.536991   -0.580516    2.207180

31
Pd-G-c_086, G=-685.851063 a.u.
C        3.115572   -1.075945   -0.174161
C        1.829176   -0.583450   -0.037711
C        1.521217    0.807834   -0.003752
C        2.636448    1.674441   -0.140289
C        3.934982    1.184387   -0.281754
C        4.191342   -0.183885   -0.298923
H        3.301720   -2.144107   -0.190456
H        2.474836    2.746155   -0.129737
H        4.755815    1.890971   -0.380055
H        5.200913   -0.566665   -0.410021
C       -0.028717    2.628578    0.186445
H       -1.096127    2.816709    0.344393
H        0.509528    3.140330    1.002850
H        0.256433    3.135117   -0.753106
C        0.895682   -2.842863    0.066331
H       -0.093496   -3.282845    0.171992
H        1.349180   -3.151353   -0.881802
H        1.535928   -3.144892    0.902032
N        0.225200    1.207883    0.164758
O        0.703163   -1.424917    0.080642
Pd      -1.158900   -0.367933    0.240826
C       -2.903481    0.731720   -0.497682
C       -2.909931    0.681805    0.899712
H       -2.436119    1.592581   -0.972333
H       -2.084588   -1.648965    0.337459
H       -3.582184    0.006040    1.420115
H       -2.509981    1.503796    1.486613
C       -3.826177   -0.065291   -1.380925
H       -4.249663   -0.924802   -0.855017
H       -4.650290    0.581717   -1.716016
H       -3.310882   -0.424712   -2.277107

35
Pd-G-c_087, G=-991.912035 a.u.
C       -3.047631    1.204170    0.162491
C       -1.820697    0.538537    0.066353
C       -1.744293   -0.891266    0.033240
C       -2.994323   -1.578825    0.092622
C       -4.197984   -0.892915    0.186026
C       -4.250191    0.505808    0.224392
H       -3.062424    2.292994    0.186491
H       -3.015912   -2.660755    0.064265
H       -5.121728   -1.466429    0.228892
H       -5.197839    1.030480    0.296649
C       -0.588237   -2.999856   -0.050537
H        0.422408   -3.397720   -0.084117
H       -1.080619   -3.396923    0.852521
H       -1.137932   -3.391974   -0.922592
C       -0.365686    2.578522   -1.454203
H        0.544030    3.185037   -1.527071
H       -0.475374    2.001559   -2.376892
H       -1.227376    3.247190   -1.352006
N       -0.539396   -1.541538   -0.042040
C       -0.186286    2.559302    1.425596
H        0.719901    3.174182    1.387314
H       -1.058725    3.221448    1.445355
H       -0.170427    1.970952    2.347484
P       -0.240130    1.407285   -0.024458
Pd       1.233119   -0.516754   -0.203404
C        3.180831    0.503704    0.353778
C        3.111111    0.361682   -1.020082
H        2.847527    1.444938    0.788592
H        2.002615   -1.891966   -0.355340
H        3.646308   -0.437822   -1.522637
H        2.764078    1.175635   -1.650120
C        4.002399   -0.370417    1.263523
H        4.284525   -1.305490    0.772176
H        4.918692    0.162224    1.557910
H        3.458435   -0.616076    2.181675

29
Pd-G-c_088, G=-1007.672394 a.u.
C       -3.853079    1.520261    0.264359
C       -4.685662    0.389663    0.147633
C       -4.256987   -0.915547    0.034535
C       -2.480753    1.624706    0.214633
C       -2.941369   -1.417192    0.013437
C       -1.430347    0.654290    0.014980
C       -1.692281   -0.799758    0.035350
H       -4.372845    2.465671    0.412973
H       -5.757914    0.566561    0.172144
H       -5.032388   -1.676855   -0.026562
H       -2.122650    2.638456    0.349166
H       -2.884295   -2.502576   -0.034040
S       -0.337200   -1.906686    0.056630
N       -0.173916    1.045126   -0.155571
C        0.119515    2.467156   -0.251208
H       -0.021694    2.992056    0.706614
H        1.161370    2.601847   -0.546401
H       -0.501872    2.971148   -1.005120
Pd       1.421001   -0.436372   -0.184401
C        3.212571    0.880666    0.361271
C        3.164755    0.717589   -1.007127
H        2.711504    1.744293    0.796559
H        2.384318   -1.665259   -0.210862
H        3.815119    0.004966   -1.505535
H        2.674549    1.445703   -1.647592
C        4.166840    0.163030    1.278767
H        4.619668   -0.704101    0.790675
H        4.969242    0.850699    1.583221
H        3.665256   -0.177612    2.190319

31
Pd-G-c_089, G=-1008.852777 a.u.
C       -1.938085   -0.495412   -0.148615
C       -1.551880    0.865731    0.059940
C       -2.640090    1.759572    0.311026
C       -3.958633    1.326230    0.324626
C       -4.299563   -0.011800    0.088479
C       -3.268916   -0.915369   -0.158775
H       -2.433319    2.807103    0.495249
H       -4.744120    2.053834    0.518332
H       -5.334838   -0.337460    0.089177
H       -3.493994   -1.960342   -0.362013
N       -0.247203    1.244015    0.002799
C        0.028430    2.654255    0.176398
H       -0.248821    3.031510    1.176837
H        1.097205    2.847944    0.045985
H       -0.499751    3.282178   -0.561239
S       -0.655544   -1.702736   -0.479543
C       -0.566321   -2.627344    1.113533
H       -1.505013   -3.169957    1.247278
H        0.264728   -3.332010    1.037482
H       -0.405969   -1.938672    1.943702
Pd       1.212569   -0.267893   -0.349736
C        3.004230    0.854071    0.505647
C        2.988590    0.982643   -0.868037
H        2.489249    1.606473    1.099669
H        2.163895   -1.497665   -0.624285
H        3.648406    0.384142   -1.489071
H        2.507133    1.829887   -1.347701
C        3.934758   -0.049232    1.269453
H        4.391667   -0.801848    0.621582
H        4.734102    0.555119    1.722318
H        3.415286   -0.561561    2.085617

31
Pd-G-c_090, G=-1070.635221 a.u.
C       -1.975378   -0.767980    0.101539
C       -1.715446    0.608610    0.076366
C       -2.806008    1.447706   -0.188230
C       -4.080321    0.928695   -0.422454
C       -4.300190   -0.446505   -0.385065
C       -3.235848   -1.308872   -0.118938
H       -2.667629    2.522105   -0.213829
H       -4.900231    1.608048   -0.632035
H       -5.288403   -0.855394   -0.568289
H       -3.379297   -2.383819   -0.095741
N       -0.378238    1.135056    0.365621
C       -0.238423    1.342773    1.841064
H        0.770471    1.701643    2.059903
H       -0.966870    2.081766    2.197880
H       -0.402477    0.399800    2.365647
C       -0.104420    2.412460   -0.340235
H        0.941855    2.683004   -0.182337
H       -0.291012    2.290128   -1.409019
H       -0.716644    3.237259    0.042787
Cl      -0.652058   -1.928393    0.419954
Pd       1.218448   -0.466397   -0.214649
C        3.161282    0.704459   -0.056544
C        2.759195    0.574896   -1.381025
H        2.827808    1.586350    0.491451
H        2.135700   -1.653090   -0.534150
H        3.249017   -0.137902   -2.038815
H        2.185760    1.359173   -1.868706
C        4.277338   -0.066332    0.587253
H        4.568274   -0.941915    0.001786
H        5.147572    0.599381    0.674045
H        4.019473   -0.384437    1.602310

31
Pd-G-c_091, G=-710.269641 a.u.
C       -1.860177   -0.867454    0.252882
C       -1.710099    0.507612    0.068752
C       -2.854540    1.215533   -0.317068
C       -4.070318    0.552608   -0.505170
C       -4.170952   -0.823749   -0.301115
C       -3.044652   -1.555492    0.085561
H       -2.806079    2.287015   -0.474030
H       -4.942636    1.121623   -0.809671
H       -5.116958   -1.334312   -0.447671
H       -3.075408   -2.628080    0.244102
N       -0.407711    1.123028    0.320705
C       -0.268692    1.430169    1.777362
H        0.723730    1.848924    1.963541
H       -1.029303    2.154373    2.095178
H       -0.386097    0.514203    2.360243
C       -0.186456    2.352952   -0.476571
H        0.846599    2.681074   -0.336769
H       -0.360824    2.143050   -1.533898
H       -0.841044    3.173167   -0.158070
F       -0.729764   -1.599255    0.615022
Pd       1.132804   -0.548373   -0.144226
C        3.092439    0.533674   -0.113392
C        2.659022    0.300265   -1.421691
H        2.803538    1.476318    0.353059
H        1.997706   -1.793239   -0.378917
H        3.121990   -0.477405   -2.023047
H        2.113149    1.064914   -1.969355
C        4.205214   -0.205708    0.570264
H        4.452810   -1.143379    0.067001
H        5.095477    0.439193    0.564445
H        3.971494   -0.412630    1.619235

33
Pd-G-c_092, G=-724.342080 a.u.
C       -4.031573   -1.394313    0.018275
C       -2.722987   -1.701971    0.286041
C       -1.529491   -0.895986    0.234000
C       -4.599271   -0.155624   -0.378943
C       -1.521588    0.560578    0.096333
C       -3.951820    1.048010   -0.504144
C       -2.589192    1.358752   -0.244308
H       -4.729900   -2.224230    0.096119
H       -2.495636   -2.736483    0.530335
H       -5.664577   -0.165035   -0.592823
H       -4.559832    1.897197   -0.804695
O       -0.432032   -1.532184    0.345902
N       -0.214672    1.158841    0.353833
C       -0.030440    1.319243    1.830691
H       -0.159040    0.356103    2.327941
H        0.980137    1.685105    2.025642
H       -0.756379    2.037569    2.233890
H       -2.371650    2.417825   -0.336520
C        0.045257    2.443074   -0.331555
H        1.099106    2.695975   -0.193049
H       -0.158251    2.340686   -1.399765
H       -0.547250    3.271975    0.077929
Pd       1.323097   -0.526204   -0.185481
C        3.345373    0.475576   -0.070624
C        2.938503    0.342868   -1.390141
H        3.096163    1.403857    0.446101
H        2.101498   -1.819534   -0.430065
H        3.358044   -0.433606   -2.023896
H        2.440479    1.160660   -1.905611
C        4.388871   -0.371024    0.603079
H        4.600525   -1.285539    0.043513
H        5.316332    0.213461    0.677650
H        4.096895   -0.640115    1.623142

31
Pd-G-c_093, G=-685.882859 a.u.
C       -4.125726   -0.925969    0.137564
C       -2.929293   -1.628445    0.085674
C       -1.685145   -0.954238    0.040161
C       -1.710814    0.460305    0.048253
C       -2.921595    1.157300    0.104680
C       -4.135619    0.474956    0.147067
H       -5.064620   -1.473874    0.169842
H       -2.910455   -2.714178    0.077208
H       -2.920613    2.245036    0.113967
H       -5.071360    1.024509    0.185854
O       -0.563845   -1.659306   -0.002061
N       -0.416915    1.167444    0.015489
C       -0.324346    2.074174   -1.149972
H       -1.075327    2.875365   -1.107188
H        0.667663    2.537329   -1.174101
H       -0.475716    1.498108   -2.065311
C       -0.207756    1.923295    1.272282
H       -0.980970    2.691021    1.414971
H       -0.239387    1.230657    2.115981
H        0.767898    2.418806    1.248584
Pd       1.108785   -0.552062   -0.188142
C        3.010793    0.529088    0.288803
C        2.887134    0.385773   -1.083774
H        2.656425    1.456671    0.736997
H        1.922049   -1.859517   -0.312878
H        3.440560   -0.382866   -1.615288
H        2.482752    1.186796   -1.696675
C        3.927694   -0.290313    1.159586
H        4.249988   -1.205856    0.656456
H        4.819807    0.301552    1.410148
H        3.444383   -0.567937    2.102078

35
Pd-G-c_094, G=-725.535456 a.u.
C        3.069035    1.254768   -0.130625
C        1.817744    0.685608    0.086281
C        1.642686   -0.710085    0.082617
C        2.759188   -1.518819   -0.136147
C        4.018711   -0.958017   -0.360470
C        4.171044    0.424672   -0.355490
H        3.198760    2.329790   -0.140566
H        2.655473   -2.598021   -0.135851
H        4.871272   -1.605328   -0.537245
H        5.143912    0.872070   -0.531838
C        0.156233   -1.504928    1.818113
H       -0.851200   -1.877643    2.021738
H        0.888263   -2.244024    2.167691
H        0.308848   -0.570007    2.360936
C        0.805671    2.892215    0.431647
H       -0.182192    3.258661    0.701716
H        1.524477    3.128255    1.219979
H        1.120924    3.318921   -0.524277
N        0.309359   -1.263562    0.352470
C        0.045039   -2.516810   -0.394964
H        0.661529   -3.349787   -0.036785
H       -1.001618   -2.798129   -0.253594
H        0.238961   -2.357774   -1.457618
O        0.672716    1.454752    0.318537
Pd      -1.150136    0.412858   -0.219351
C       -3.128500   -0.632050   -0.029231
C       -2.751365   -0.522297   -1.364726
H       -2.840016   -1.537335    0.505894
H       -1.977433    1.667865   -0.557021
H       -3.217333    0.216863   -2.010211
H       -2.238543   -1.338370   -1.867587
C       -4.190537    0.195281    0.637139
H       -4.438187    1.090947    0.062246
H       -5.096921   -0.419002    0.731797
H       -3.899625    0.490266    1.650303

39
Pd-G-c_095, G=-1031.593339 a.u.
C       -1.844110   -0.722434    0.062365
C       -1.776831    0.680386    0.061010
C       -2.965775    1.423325    0.161862
C       -4.201743    0.793288    0.263501
C       -4.260441   -0.601476    0.265215
C       -3.091547   -1.352584    0.165064
H       -2.923559    2.509060    0.160857
H       -5.110152    1.382384    0.340706
H       -5.216691   -1.109383    0.344269
H       -3.165050   -2.434718    0.168179
N       -0.621241   -1.560548   -0.044456
P       -0.149334    1.509618   -0.070300
C       -0.497375   -2.432032    1.171044
H       -1.368121   -3.089153    1.272543
H        0.403384   -3.038483    1.078736
H       -0.421908   -1.800858    2.058215
C       -0.704852   -2.418532   -1.273617
H        0.193468   -3.032130   -1.336584
H       -1.586690   -3.067569   -1.238018
H       -0.768901   -1.777311   -2.154451
C       -0.073410    2.663524    1.369420
H        0.847892    3.252977    1.315961
H       -0.924329    3.352047    1.381209
H       -0.066181    2.091990    2.301774
C       -0.290529    2.638811   -1.524416
H       -1.129158    3.334198   -1.416597
H        0.632796    3.218966   -1.624225
H       -0.430949    2.051107   -2.435930
Pd       1.273903   -0.450109   -0.202193
C        3.267553    0.595533    0.307236
C        3.242789    0.237039   -1.026337
H        2.939755    1.599602    0.572094
H        2.033577   -1.834231   -0.290669
H        3.774654   -0.642982   -1.373747
H        2.931530    0.946503   -1.788555
C        3.991670   -0.158716    1.384813
H        4.265266   -1.167317    1.065119
H        4.909568    0.388715    1.640992
H        3.396554   -0.225628    2.301727

33
Pd-G-c_096, G=-1047.316126 a.u.
C       -4.186100   -1.035674    0.391542
C       -2.953577   -1.480429   -0.034563
C       -1.684103   -0.827508   -0.133313
C       -4.551198    0.242148    0.870578
C       -1.506117    0.610782   -0.075039
C       -3.753672    1.362837    0.893676
C       -2.430460    1.519193    0.412600
H       -4.971944   -1.786933    0.399259
H       -2.910552   -2.537570   -0.286282
H       -5.567777    0.350165    1.238868
H       -4.206295    2.272976    1.278461
N       -0.230060    1.113332   -0.575104
C        0.168477    2.453116   -0.086554
H        0.149472    2.474173    1.005231
H        1.186766    2.646136   -0.428579
H       -0.465508    3.256913   -0.483833
H       -2.099384    2.550369    0.441519
C       -0.265480    1.131650   -2.076427
H        0.721933    1.409911   -2.449466
H       -0.516261    0.141949   -2.458725
H       -1.004842    1.862444   -2.428890
S       -0.365540   -1.913026   -0.340766
Pd       1.455527   -0.466119   -0.152199
C        3.187065    0.722473    0.873991
C        3.408682    0.633107   -0.482070
H        2.645745    1.591649    1.248518
H        2.359031   -1.699291   -0.011549
H        4.106501   -0.094011   -0.888063
H        3.110937    1.434762   -1.154156
C        3.868391   -0.112781    1.920798
H        4.384400   -0.973349    1.487610
H        4.609042    0.511067    2.439924
H        3.162108   -0.468282    2.677982

31
Pd-G-c_097, G=-1008.876812 a.u.
C       -1.899419   -0.819966    0.062991
C       -1.735609    0.576633    0.027082
C       -2.856470    1.415065   -0.021597
C       -4.146498    0.890588   -0.056112
C       -4.318648   -0.495678   -0.027174
C       -3.211370   -1.333799    0.033940
H       -2.727071    2.493553   -0.032285
H       -5.003069    1.556540   -0.104872
H       -5.316959   -0.924568   -0.055468
H       -3.344016   -2.411757    0.053205
N       -0.382264    1.160828    0.104616
C       -0.183040    1.734270    1.460886
H        0.826848    2.144658    1.545144
H       -0.907228    2.535896    1.664823
H       -0.308610    0.942333    2.201753
C       -0.170738    2.198627   -0.928275
H        0.861331    2.556049   -0.871445
H       -0.347211    1.763922   -1.914447
H       -0.832441    3.065574   -0.796550
S       -0.553557   -1.974946    0.159365
Pd       1.202868   -0.512609   -0.169873
C        3.106026    0.764408    0.101907
C        2.925371    0.486410   -1.235082
H        2.708807    1.703379    0.486800
H        2.067598   -1.791459   -0.285838
H        3.481388   -0.309749   -1.720876
H        2.427191    1.190492   -1.895556
C        4.086360    0.061601    1.003928
H        4.430600   -0.879258    0.565949
H        4.961060    0.705873    1.173869
H        3.646835   -0.157091    1.982850

35
Pd-G-c_098, G=-1048.532852 a.u.
C        1.943076    0.581053   -0.178815
C        1.679915   -0.775069    0.068337
C        2.768393   -1.648608    0.193773
C        4.078247   -1.190275    0.063516
C        4.328234    0.157211   -0.198693
C        3.258973    1.039483   -0.326492
H        2.599585   -2.701102    0.396015
H        4.901701   -1.890889    0.160523
H        5.345258    0.517778   -0.314522
H        3.439565    2.086168   -0.553411
N        0.304454   -1.281547    0.223083
C        0.087059   -1.683062    1.643582
H       -0.934654   -2.048038    1.766100
H        0.780480   -2.477529    1.945954
H        0.237712   -0.818117    2.292944
C        0.061747   -2.442669   -0.678258
H       -0.978511   -2.759820   -0.574243
H        0.247936   -2.143741   -1.711745
H        0.700848   -3.298707   -0.432546
S        0.624913    1.791533   -0.386892
C        0.662369    2.694380    1.219687
H        1.622694    3.207643    1.301431
H       -0.145354    3.428525    1.181571
H        0.517515    2.014713    2.059768
Pd      -1.240499    0.359083   -0.310473
C       -3.207616   -0.813332    0.178663
C       -3.070533   -0.674919   -1.183527
H       -2.808147   -1.715793    0.640725
H       -2.114662    1.586996   -0.639847
H       -3.627034    0.082431   -1.727856
H       -2.601827   -1.450234   -1.784044
C       -4.116609    0.013028    1.044263
H       -4.465103    0.912885    0.531034
H       -4.992474   -0.592699    1.314437
H       -3.631868    0.304688    1.981948

25
Pd-G-c_099, G=-1050.033956 a.u.
C       -4.023191   -1.451894    0.105956
C       -4.760011   -0.242087    0.192723
C       -4.261768    1.038175    0.205402
C       -2.669329   -1.650241    0.015944
C       -2.908622    1.455850    0.135207
C       -1.558593   -0.726547   -0.020667
C       -1.757017    0.713014    0.038101
H       -4.621764   -2.359569    0.111572
H       -5.839684   -0.347325    0.255871
H       -4.983302    1.847110    0.277508
H       -2.323596   -2.679165   -0.040449
H       -2.764885    2.532753    0.162099
O       -0.409384   -1.253835   -0.105591
Cl      -0.270567    1.681408   -0.025101
Pd       1.474483   -0.327775   -0.227713
C        3.455178    0.543393    0.424815
C        3.390203    0.437172   -0.959274
H        3.120099    1.477861    0.877987
H        2.185052   -1.659326   -0.339388
H        3.921440   -0.356264   -1.478651
H        3.078963    1.282298   -1.569633
C        4.242638   -0.363843    1.326054
H        4.543255   -1.287701    0.825277
H        5.149459    0.169560    1.643388
H        3.686533   -0.613795    2.235066

25
Pd-G-c_100, G=-689.674888 a.u.
C       -4.049191   -1.197909    0.150421
C       -4.677108    0.074495    0.197764
C       -4.077558    1.312468    0.168335
C       -2.717631   -1.527913    0.064853
C       -2.694846    1.608049    0.083981
C       -1.546369   -0.697149   -0.003215
C       -1.638047    0.746300    0.012017
H       -4.728982   -2.045753    0.187228
H       -5.761446    0.061826    0.265242
H       -4.731448    2.178503    0.214508
H       -2.466202   -2.585098    0.042087
H       -2.419506    2.659939    0.073694
O       -0.415790   -1.273466   -0.076059
F       -0.411317    1.354460   -0.061130
Pd       1.424876   -0.269408   -0.223524
C        3.334777    0.743074    0.411322
C        3.268351    0.628418   -0.972218
H        2.928059    1.649436    0.864303
H        2.204952   -1.552790   -0.314936
H        3.855922   -0.122094   -1.495172
H        2.887764    1.446112   -1.581521
C        4.199286   -0.095013    1.309266
H        4.571785   -0.992219    0.808248
H        5.061722    0.511033    1.619517
H        3.671293   -0.387435    2.222391

29
Pd-G-c_101, G=-704.935223 a.u.
C       -4.020314   -1.404210    0.128828
C       -4.668533   -0.151784    0.221388
C       -4.072387    1.088398    0.222308
C       -2.679165   -1.688840    0.022898
C       -2.700149    1.422650    0.132445
C       -1.523580   -0.841973   -0.027869
C       -1.585255    0.618978    0.021724
H       -4.675255   -2.272082    0.143767
H       -5.751765   -0.175039    0.299517
H       -4.737266    1.944266    0.302053
H       -2.400956   -2.737776   -0.035133
H       -2.514673    2.490364    0.156433
O       -0.329550    1.169933   -0.056358
O       -0.399970   -1.435552   -0.122294
C       -0.156857    2.601672   -0.059475
H       -0.673603    3.046722   -0.914366
H       -0.514068    3.032697    0.880066
H        0.915543    2.765486   -0.154423
Pd       1.410099   -0.421244   -0.226604
C        3.326842    0.551328    0.453415
C        3.262714    0.507469   -0.933048
H        2.937749    1.439892    0.953994
H        2.213497   -1.694752   -0.352999
H        3.840284   -0.224175   -1.491956
H        2.897716    1.358147   -1.505092
C        4.181935   -0.340220    1.309481
H        4.542767   -1.215297    0.762972
H        5.051881    0.237530    1.650979
H        3.648258   -0.674624    2.204623

27
Pd-G-c_102, G=-932.381573 a.u.
C       -4.120374   -1.293043    0.153124
C       -2.880027   -1.852526    0.089712
C       -1.709694   -1.012621    0.027392
C       -1.909309    0.467920    0.053631
C       -3.251316    0.986958    0.116099
C       -4.314752    0.138726    0.164741
H       -4.996377   -1.934110    0.194430
H       -2.723618   -2.925601    0.076359
H       -3.407469    2.060490    0.127332
H       -5.325651    0.530307    0.213981
O       -0.565589   -1.545068   -0.046363
C       -0.866299    3.165647    0.036286
H       -1.417231    3.434788    0.944566
H        0.064356    3.737814    0.010115
H       -1.469389    3.434666   -0.838228
P       -0.463111    1.370001    0.026115
Pd       1.257019   -0.460679   -0.214129
C        3.267944    0.493905    0.338881
C        3.173807    0.306115   -1.030385
H        2.935899    1.449456    0.745370
H        1.997503   -1.799742   -0.394981
H        3.693312   -0.517165   -1.512797
H        2.831746    1.107043   -1.681320
C        4.053013   -0.374693    1.277049
H        4.341877   -1.323891    0.818897
H        4.965480    0.165832    1.565901
H        3.500095   -0.576462    2.200327

33
Pd-G-c_103, G=-1010.978686 a.u.
C       -4.009631   -1.757885    0.114181
C       -2.661419   -1.966464    0.014363
C       -1.550273   -1.035231   -0.023976
C       -4.732461   -0.535952    0.211217
C       -1.690885    0.414598    0.041151
C       -4.221362    0.736585    0.226173
C       -2.857836    1.137420    0.148913
H       -4.620240   -2.657701    0.120045
H       -2.321740   -2.997020   -0.049388
H       -5.813087   -0.630596    0.280727
H       -4.936939    1.550715    0.306102
O       -0.408910   -1.587905   -0.120437
C       -0.107063    2.446109    1.442711
H       -0.094489    1.842887    2.354982
H        0.789980    3.074249    1.433947
H       -0.984734    3.100506    1.456353
H       -2.736234    2.218987    0.181920
C       -0.285527    2.502236   -1.457935
H        0.606835    3.132347   -1.534294
H       -0.384072    1.933814   -2.387157
H       -1.158964    3.151611   -1.338786
P       -0.069402    1.339910   -0.037297
Pd       1.453421   -0.608403   -0.226645
C        3.459190    0.273061    0.383039
C        3.423104    0.058584   -0.985475
H        3.170005    1.256954    0.751072
H        2.161448   -1.991629   -0.356949
H        3.926807   -0.797154   -1.424811
H        3.153835    0.860461   -1.667925
C        4.168435   -0.607391    1.371965
H        4.417738   -1.582977    0.947342
H        5.099366   -0.110163    1.678646
H        3.573795   -0.758177    2.278825

23
Pd-G-c_104, G=-949.330580 a.u.
C       -1.793557   -0.778303    0.029530
C       -1.845613    0.746353    0.045016
C       -3.131771    1.374490    0.137466
C       -4.260370    0.613595    0.209794
C       -4.213469   -0.840954    0.195195
C       -3.040588   -1.515524    0.108728
H       -3.180005    2.458247    0.148197
H       -5.230899    1.095460    0.280131
H       -5.151126   -1.385467    0.254996
H       -2.979998   -2.598350    0.095186
O       -0.706698   -1.380584   -0.048090
S       -0.436127    1.621159   -0.044181
Pd       1.179831   -0.370413   -0.223661
C        3.142769    0.642807    0.361546
C        3.085562    0.411753   -1.006142
H        2.767964    1.597956    0.731275
H        1.964168   -1.686433   -0.327187
H        3.649176   -0.402942   -1.452493
H        2.736316    1.185797   -1.686020
C        3.940816   -0.165405    1.340443
H        4.271705   -1.118682    0.920987
H        4.828118    0.419076    1.622751
H        3.381294   -0.352385    2.262713

25
Pd-G-c_105, G=-988.273714 a.u.
C       -4.045021   -1.300880    0.145537
C       -4.696180   -0.062488    0.210167
C       -4.089983    1.186386    0.190201
C       -2.693039   -1.578952    0.051923
C       -2.733083    1.517608    0.101955
C       -1.541984   -0.736611   -0.009326
C       -1.572073    0.734213    0.006960
H       -4.691552   -2.176075    0.173566
H       -5.780603   -0.083438    0.283125
H       -4.760392    2.041611    0.250665
H       -2.416006   -2.629712    0.016990
H       -2.531574    2.586371    0.104896
O       -0.423641   -1.362211   -0.083743
S       -0.060637    1.581963   -0.098278
Pd       1.398465   -0.390442   -0.213109
C        3.270137    0.647343    0.390090
C        3.269013    0.434740   -0.982398
H        2.888453    1.598620    0.757960
H        2.172478   -1.753009   -0.273050
H        3.856700   -0.367637   -1.418272
H        2.931555    1.210318   -1.664188
C        4.078773   -0.150237    1.377838
H        4.410991   -1.101974    0.954504
H        4.964307    0.430847    1.673649
H        3.506218   -0.356022    2.287892

29
Pd-G-c_106, G=-1027.918913 a.u.
C       -4.041743   -1.472680    0.344150
C       -4.738661   -0.307645   -0.080369
C       -4.200175    0.903456   -0.434853
C       -2.695455   -1.689464    0.462624
C       -2.830816    1.284774   -0.456199
C       -1.558533   -0.831248    0.197551
C       -1.685794    0.574741   -0.167669
H       -4.672226   -2.320331    0.601783
H       -5.821446   -0.392885   -0.120414
H       -4.896653    1.682850   -0.731754
H       -2.379207   -2.674680    0.795713
H       -2.665319    2.316624   -0.758464
O       -0.426807   -1.390380    0.327338
S       -0.138951    1.515042   -0.319440
C       -0.061621    2.313403    1.340907
H       -0.028228    1.564845    2.134064
H        0.853910    2.909971    1.352079
H       -0.922032    2.973689    1.465679
Pd       1.417396   -0.513955   -0.168185
C        3.458717    0.461743   -0.024103
C        3.236286   -0.019364   -1.305848
H        3.187175    1.498097    0.179920
H        2.132836   -1.865047   -0.031201
H        3.701006   -0.943332   -1.638551
H        2.847433    0.631140   -2.085498
C        4.342450   -0.190607    1.001048
H        4.572634   -1.228004    0.745527
H        5.284940    0.371643    1.056878
H        3.894675   -0.162954    1.999634

23
Pd-G-c_107, G=-1011.580092 a.u.
C       -1.965407   -0.512257    0.087371
C       -1.483695    0.810009   -0.058249
C       -2.501070    1.803251   -0.044354
C       -3.843419    1.479672    0.098320
C       -4.260689    0.148814    0.237474
C       -3.301880   -0.862883    0.231787
H       -2.178638    2.834721   -0.152964
H       -4.582118    2.277476    0.101388
H       -5.311326   -0.099592    0.348789
H       -3.584321   -1.905998    0.337640
O       -0.222200    1.137698   -0.198304
Cl      -0.736191   -1.837828    0.086758
Pd       1.218623   -0.387001   -0.202859
C        2.742705    1.118745    0.338554
C        2.749745    0.895693   -1.036244
H        2.075284    1.893916    0.712684
H        2.301244   -1.508517   -0.213093
H        3.535652    0.305288   -1.498732
H        2.152791    1.522514   -1.693036
C        3.798061    0.629034    1.290644
H        4.395076   -0.179004    0.859225
H        4.468426    1.464146    1.539985
H        3.357991    0.278131    2.229368

23
Pd-G-c_108, G=-651.207985 a.u.
C       -1.864778   -0.640921    0.090617
C       -1.506613    0.711769   -0.071212
C       -2.602373    1.608584   -0.042877
C       -3.908584    1.155427    0.129312
C       -4.195794   -0.205781    0.283274
C       -3.143655   -1.127013    0.263203
H       -2.384455    2.665793   -0.163190
H       -4.719776    1.879172    0.143549
H       -5.216361   -0.549601    0.417310
H       -3.305120   -2.194458    0.378528
O       -0.261374    1.112130   -0.237638
F       -0.798359   -1.571067    0.073111
Pd       1.127669   -0.455403   -0.210796
C        2.683472    0.962235    0.359670
C        2.715609    0.720101   -1.018648
H        2.051987    1.780146    0.704216
H        2.164627   -1.623792   -0.192957
H        3.491933    0.095692   -1.451616
H        2.178737    1.377198   -1.697770
C        3.697856    0.444163    1.340403
H        4.260929   -0.402590    0.939087
H        4.403922    1.252392    1.580189
H        3.226165    0.139781    2.279909

27
Pd-G-c_109, G=-666.470654 a.u.
C       -2.934461   -1.523697    0.086181
C       -1.692836   -0.863821    0.007789
C       -1.722723    0.553002    0.050458
C       -2.908432    1.269465    0.166325
C       -4.125223    0.581271    0.242673
C       -4.128263   -0.813082    0.201841
H       -2.924123   -2.609021    0.053051
H       -2.902804    2.353877    0.197812
H       -5.052774    1.138557    0.331906
H       -5.068155   -1.356158    0.259713
O       -0.566738   -1.564125   -0.097125
O       -0.456664    1.158210   -0.033172
C       -0.385030    2.577698   -0.059080
H        0.671429    2.834034   -0.156772
H       -0.940032    2.979491   -0.914756
H       -0.780486    3.005783    0.869494
Pd       1.118577   -0.469145   -0.215476
C        2.951449    0.623784    0.417811
C        2.881255    0.592364   -0.968043
H        2.525026    1.486174    0.931892
H        1.935240   -1.750776   -0.345387
H        3.493187   -0.099301   -1.540277
H        2.456420    1.421903   -1.528373
C        3.884725   -0.215921    1.250777
H        4.274345   -1.067833    0.686686
H        4.734545    0.399417    1.579047
H        3.388105   -0.594555    2.149859

31
Pd-G-c_110, G=-972.519775 a.u.
C       -4.112336   -1.319107    0.185732
C       -2.857848   -1.895063    0.065434
C       -1.686887   -1.093007    0.004479
C       -1.858355    0.318775    0.067860
C       -3.141594    0.880196    0.189899
C       -4.272252    0.075913    0.249948
H       -4.988651   -1.962162    0.230766
H       -2.732998   -2.972569    0.016071
H       -3.252702    1.962627    0.237103
H       -5.260318    0.516642    0.343553
O       -0.516874   -1.695870   -0.102646
C       -0.542803    2.467471   -1.433894
H       -1.447611    3.073945   -1.316678
H        0.323223    3.135448   -1.499726
H       -0.618184    1.900639   -2.366267
C       -0.338249    2.419594    1.441434
H       -1.249468    3.026815    1.474651
H       -0.280481    1.823223    2.356501
H        0.528163    3.089398    1.404899
P       -0.331356    1.284402   -0.023386
Pd       1.220215   -0.623366   -0.224917
C        3.146150    0.376997    0.367803
C        3.112804    0.213623   -1.006484
H        2.808103    1.327749    0.777313
H        1.969947   -2.003097   -0.365616
H        3.659147   -0.594846   -1.482154
H        2.786915    1.020269   -1.657089
C        3.934490   -0.489183    1.313479
H        4.227332   -1.432421    0.844835
H        4.842957    0.044904    1.627786
H        3.361360   -0.718035    2.218042

25
Pd-G-c_111, G=-988.287094 a.u.
C       -4.222108   -0.658666    0.211439
C       -4.578574    0.678409    0.161736
C       -3.702553    1.771051    0.048713
C       -2.947254   -1.244216    0.163955
C       -2.325699    1.786972   -0.040696
C       -1.666515   -0.695743    0.052558
C       -1.347346    0.738780   -0.052805
H       -5.042022   -1.368565    0.301246
H       -5.639581    0.908732    0.216186
H       -4.175410    2.751331    0.027753
H       -2.952517   -2.330698    0.224857
H       -1.855807    2.764230   -0.122403
O       -0.134239    1.112454   -0.161677
S       -0.341070   -1.840629    0.041678
Pd       1.433521   -0.358682   -0.189527
C        3.043136    1.162256    0.326645
C        3.046206    0.942746   -1.034987
H        2.403582    1.957069    0.710017
H        2.451398   -1.522425   -0.199890
H        3.794777    0.305926   -1.497790
H        2.462397    1.572428   -1.700848
C        4.060785    0.612198    1.289231
H        4.632086   -0.208984    0.847116
H        4.762530    1.408448    1.576449
H        3.587175    0.249577    2.207402

27
Pd-G-c_112, G=-989.464429 a.u.
C       -1.852027    0.503939   -0.201595
C       -1.727052   -0.852030    0.203213
C       -2.936989   -1.565591    0.406573
C       -4.171156   -0.963713    0.212039
C       -4.271449    0.374550   -0.199582
C       -3.104044    1.099369   -0.410130
H       -2.857264   -2.602863    0.717752
H       -5.075529   -1.545414    0.375288
H       -5.241224    0.834939   -0.361856
H       -3.151012    2.133537   -0.743145
O       -0.580086   -1.472717    0.405275
S       -0.359880    1.460631   -0.461993
C       -0.214453    2.365323    1.136285
H        0.704352    2.957925    1.103047
H       -1.071835    3.033090    1.246067
H       -0.176959    1.661211    1.969467
Pd       1.152989   -0.557400   -0.128135
C        3.111507    0.533945   -0.030833
C        2.946293   -0.024944   -1.287676
H        2.795194    1.567426    0.109791
H        1.881225   -1.899586    0.129195
H        3.459842   -0.942641   -1.559160
H        2.540816    0.558941   -2.109498
C        4.016221   -0.015549    1.040357
H        4.283925   -1.057725    0.846139
H        4.939568    0.579945    1.079831
H        3.549071    0.041466    2.029060

27
Pd-G-c_113, G=-1051.222659 a.u.
C        4.119236    1.015435   -0.396357
C        2.839558    1.532248   -0.184547
C        1.754777    0.671186    0.005123
C        1.996622   -0.707832   -0.027928
C        3.265912   -1.232589   -0.239362
C        4.338425   -0.360012   -0.424417
H        4.945790    1.703371   -0.541590
H        2.698529    2.605666   -0.171987
H        3.410287   -2.307635   -0.257443
H        5.332961   -0.760012   -0.589938
O        0.458989    1.121033    0.220577
C        0.274622    2.538524    0.424351
H       -0.776692    2.673194    0.674419
H        0.895623    2.882600    1.255392
H        0.511682    3.089734   -0.489698
Cl       0.669317   -1.875274    0.211256
Pd      -1.296722   -0.398333    0.238988
C       -3.037169    0.806226   -0.572884
C       -3.101788    0.698199    0.813695
H       -2.497983    1.656896   -0.992844
H       -2.275104   -1.553784    0.274098
H       -3.811338    0.020574    1.281546
H       -2.696442    1.476158    1.457330
C       -3.904319    0.054200   -1.539310
H       -4.408827   -0.795567   -1.072708
H       -4.669196    0.745836   -1.919733
H       -3.335644   -0.295851   -2.406440

27
Pd-G-c_114, G=-690.854471 a.u.
C        4.175345    0.637144   -0.323886
C        2.948952    1.299291   -0.201279
C        1.778453    0.557906   -0.035539
C        1.888407   -0.832449    0.000241
C        3.084490   -1.508503   -0.118729
C        4.250056   -0.754206   -0.283992
H        5.077623    1.226025   -0.451955
H        2.919640    2.381507   -0.236252
H        3.095330   -2.592559   -0.081085
H        5.205686   -1.257982   -0.380051
O        0.506265    1.100570    0.097136
F        0.722382   -1.577714    0.165839
C        0.399174    2.537871    0.149423
H       -0.657364    2.757003    0.301136
H        0.980773    2.928700    0.988725
H        0.737637    2.977877   -0.792679
Pd      -1.215914   -0.443237    0.270902
C       -3.020076    0.607656   -0.537003
C       -3.013258    0.590471    0.862645
H       -2.542782    1.452587   -1.036114
H       -2.147432   -1.627538    0.405905
H       -3.681012   -0.073057    1.406330
H       -2.619949    1.432673    1.428835
C       -3.912347   -0.228917   -1.405152
H       -4.356857   -1.067580   -0.863728
H       -4.722939    0.415043   -1.775167
H       -3.383039   -0.606518   -2.285417

35
Pd-G-c_115, G=-1012.198321 a.u.
C        2.640975   -2.058644    0.131819
C        1.621614   -1.109627    0.025298
C        1.921287    0.266054    0.079514
C        3.258854    0.659813    0.240432
C        4.280061   -0.281191    0.346295
C        3.962590   -1.637534    0.291697
H        2.427105   -3.119132    0.095680
H        3.506086    1.717167    0.283006
H        5.308682    0.040644    0.470371
H        4.745654   -2.384950    0.374409
C        0.988602    2.553351   -1.524007
H        0.239804    3.345782   -1.615003
H        1.980344    3.005773   -1.421505
H        0.964662    1.942402   -2.430143
C       -0.016413   -2.872923   -0.290867
H       -1.089870   -2.930739   -0.463650
H        0.515961   -3.284856   -1.152831
H        0.240766   -3.424464    0.618055
C        0.746061    2.628290    1.387152
H        1.738735    3.088380    1.424752
H       -0.009934    3.415660    1.314311
H        0.576905    2.063083    2.307331
O        0.287573   -1.473747   -0.135442
P        0.592412    1.510520   -0.063349
Pd      -1.301151    0.230358   -0.201507
C       -3.312455   -0.993829    0.412901
C       -3.254111   -0.825392   -0.942013
H       -2.847188   -1.881351    0.845134
H       -2.081902    1.547327   -0.238353
H       -3.825391   -0.043337   -1.435180
H       -2.808431   -1.577803   -1.589042
C       -4.140767   -0.170802    1.356235
H       -4.548677    0.720702    0.872641
H       -4.978348   -0.782505    1.718137
H       -3.566577    0.132542    2.238234

29
Pd-G-c_116, G=-1027.911484 a.u.
C       -4.253671   -1.063026    0.178651
C       -4.764068    0.244673    0.260556
C       -4.027373    1.411216    0.234726
C       -2.941711   -1.485305    0.068180
C       -2.633862    1.580072    0.114993
C       -1.702634   -0.785542   -0.004103
C       -1.600974    0.658589   -0.001728
H       -4.989858   -1.862266    0.211177
H       -5.841947    0.343531    0.353117
H       -4.587543    2.339159    0.312883
H       -2.817629   -2.564614    0.030468
H       -2.334125    2.620474    0.118084
O       -0.315797    1.120811   -0.124057
C       -0.050284    2.539057   -0.220408
H       -0.578370    2.968546   -1.075781
H       -0.326951    3.045476    0.708292
H        1.023062    2.621814   -0.376805
S       -0.333110   -1.830802   -0.099549
Pd       1.494375   -0.391618   -0.202825
C        3.374041    0.814933    0.461006
C        3.322502    0.726971   -0.913279
H        2.900113    1.673479    0.940279
H        2.388947   -1.615794   -0.277100
H        3.941147    0.013297   -1.450800
H        2.877666    1.516381   -1.515488
C        4.267532   -0.003340    1.350052
H        4.701239   -0.856781    0.822401
H        5.087140    0.634827    1.707735
H        3.734983   -0.366548    2.234838

27
Pd-G-c_117, G=-989.467518 a.u.
C       -4.135034    0.971040    0.231311
C       -2.849018    1.506789    0.128605
C       -1.745810    0.656837    0.033686
C       -1.895017   -0.743650    0.040992
C       -3.200911   -1.250972    0.145100
C       -4.308972   -0.411489    0.239048
H       -4.987777    1.639571    0.304013
H       -2.724479    2.583172    0.124570
H       -3.332933   -2.329141    0.150787
H       -5.304075   -0.840235    0.317775
O       -0.440526    1.149295   -0.071721
C       -0.263344    2.562013   -0.143810
H        0.806949    2.733524   -0.257783
H       -0.793064    2.976534   -1.008649
H       -0.614490    3.047266    0.773811
S       -0.548925   -1.902737   -0.068142
Pd       1.224531   -0.425958   -0.200501
C        3.026908    0.838075    0.421417
C        2.958783    0.788629   -0.955797
H        2.536405    1.666855    0.933319
H        2.106404   -1.672138   -0.298388
H        3.597245    0.117241   -1.522934
H        2.467713    1.571872   -1.528013
C        3.992145    0.047237    1.264919
H        4.431772   -0.781894    0.703442
H        4.805701    0.703606    1.605626
H        3.504821   -0.359806    2.156664

31
Pd-G-c_118, G=-1029.122126 a.u.
C       -4.109976    1.200947    0.063792
C       -2.812895    1.689586    0.238349
C       -1.722052    0.824748    0.127056
C       -1.943749   -0.536007   -0.154059
C       -3.247698   -1.005976   -0.345386
C       -4.335295   -0.142385   -0.229215
H       -4.945399    1.888627    0.150392
H       -2.671174    2.741071    0.453327
H       -3.403743   -2.052193   -0.591839
H       -5.343207   -0.515128   -0.377164
O       -0.409558    1.255513    0.276745
C       -0.190181    2.642104    0.603165
H        0.887587    2.761697    0.701208
H       -0.562579    3.287654   -0.197274
H       -0.673633    2.888938    1.552325
S       -0.602757   -1.724005   -0.320037
C       -0.560952   -2.497415    1.354825
H        0.263608   -3.213730    1.349507
H       -0.410036   -1.746241    2.130505
H       -1.505912   -3.023108    1.506458
Pd       1.255380   -0.241092   -0.322938
C        3.223865    0.851730    0.318896
C        2.953223    1.063401   -1.015856
H        2.816669    1.556947    1.045004
H        2.148841   -1.399152   -0.741360
H        3.487612    0.514338   -1.786726
H        2.401032    1.940663   -1.345948
C        4.257849   -0.096365    0.854577
H        4.613173   -0.793941    0.091807
H        5.114518    0.491266    1.212321
H        3.882880   -0.663728    1.712389

31
Pd-G-c_119, G=-1357.278211 a.u.
C       -4.346810    0.560650    0.231113
C       -3.105475    1.187763    0.148767
C       -1.912555    0.446820    0.058118
C       -2.040984   -0.945260    0.055502
C       -3.264579   -1.601686    0.135850
C       -4.425895   -0.832995    0.224565
H       -5.249837    1.158702    0.299646
H       -3.061774    2.273245    0.154166
H       -3.312461   -2.685262    0.129632
H       -5.388896   -1.329745    0.288082
P       -0.278178    1.287576   -0.052990
C       -0.244645    2.424545    1.400658
H        0.664643    3.033576    1.363012
H       -1.109789    3.094753    1.410676
H       -0.235390    1.841384    2.325793
C       -0.437477    2.419691   -1.501897
H        0.473670    3.020423   -1.591511
H       -0.558507    1.832705   -2.416708
H       -1.291617    3.095852   -1.396265
Cl      -0.599826   -2.015550   -0.053390
Pd       1.378447   -0.556112   -0.213558
C        3.281110    0.563684    0.369533
C        3.245578    0.331432   -0.999714
H        2.878318    1.507808    0.734429
H        2.276505   -1.834914   -0.327946
H        3.846851   -0.457913   -1.440925
H        2.869635    1.088980   -1.682407
C        4.110378   -0.211205    1.350811
H        4.469505   -1.155074    0.933440
H        4.978861    0.402735    1.628771
H        3.559546   -0.416037    2.274427

33
Pd-G-c_120, G=-1333.957478 a.u.
C       -4.288818   -1.386132    0.172057
C       -2.965333   -1.749876    0.090071
C       -1.759698   -0.968008    0.020521
C       -4.868411   -0.093136    0.212441
C       -1.726478    0.473862    0.030130
C       -4.206183    1.110237    0.180327
C       -2.807029    1.335318    0.101033
H       -4.992823   -2.213840    0.210238
H       -2.786745   -2.822327    0.073063
H       -5.952968   -0.057524    0.275940
H       -4.817632    2.007931    0.220593
C       -0.010526    2.419061    1.386706
H       -0.039643    1.837930    2.312872
H        0.926804    2.984932    1.367635
H       -0.841285    3.131835    1.381379
H       -2.556882    2.394144    0.094615
C       -0.170669    2.410038   -1.518282
H        0.766351    2.969455   -1.609184
H       -0.307016    1.822596   -2.430773
H       -0.992635    3.126725   -1.423206
S       -0.347535   -1.956651   -0.073871
P       -0.032187    1.275515   -0.065475
Pd       1.532104   -0.570233   -0.199980
C        3.532533    0.544184    0.344079
C        3.522006    0.227740   -0.994521
H        3.166670    1.527104    0.640101
H        2.326013   -1.927156   -0.298049
H        4.063596   -0.635945   -1.367569
H        3.185157    0.945819   -1.737546
C        4.257694   -0.230650    1.406819
H        4.571078   -1.215249    1.050646
H        5.151196    0.332480    1.710295
H        3.642816   -0.360335    2.303775

31
Pd-G-c_121, G=-1295.517806 a.u.
C       -4.334709    0.533822    0.244907
C       -3.102437    1.174146    0.161473
C       -1.909726    0.439269    0.060753
C       -1.944384   -0.971760    0.043070
C       -3.201109   -1.606240    0.127235
C       -4.373285   -0.865806    0.226860
H       -5.250812    1.112150    0.321979
H       -3.067320    2.261838    0.173732
H       -3.242813   -2.691618    0.113733
H       -5.327417   -1.383106    0.290851
P       -0.278430    1.248875   -0.054278
C       -0.226212    2.420266    1.380606
H        0.688194    3.021973    1.336069
H       -1.089068    3.094750    1.389088
H       -0.217994    1.844894    2.310822
C       -0.420196    2.401926   -1.497646
H        0.496180    2.995276   -1.589216
H       -0.545172    1.813773   -2.411316
H       -1.272106    3.082629   -1.394602
S       -0.507597   -2.020564   -0.075728
Pd       1.320277   -0.572143   -0.203593
C        3.242053    0.590523    0.365406
C        3.220161    0.390269   -0.996385
H        2.841909    1.526368    0.753400
H        2.132583   -1.930249   -0.312644
H        3.790418   -0.413554   -1.451112
H        2.838335    1.152026   -1.670082
C        4.049768   -0.223361    1.340069
H        4.391614   -1.160235    0.892043
H        4.928907    0.353265    1.662735
H        3.470295   -0.464028    2.237530

35
Pd-G-c_122, G=-1335.176649 a.u.
C        4.267675    0.915108   -0.150942
C        3.002636    1.473648    0.020732
C        1.845214    0.679489   -0.036573
C        1.994911   -0.697440   -0.274858
C        3.261794   -1.258567   -0.474073
C        4.396952   -0.452861   -0.400280
H        5.149051    1.546746   -0.099651
H        2.918083    2.541588    0.202209
H        3.363524   -2.317148   -0.694534
H        5.378324   -0.892367   -0.549418
P        0.171071    1.418395    0.160081
C        0.082377    2.717907   -1.148981
H       -0.856938    3.271762   -1.049783
H        0.913789    3.425638   -1.071118
H        0.106080    2.248202   -2.136287
C        0.255146    2.386079    1.730239
H       -0.688866    2.921806    1.874366
H        0.401974    1.708292    2.575855
H        1.069869    3.116894    1.713936
S        0.570215   -1.812669   -0.427678
C        0.790410   -2.899782    1.042826
H        0.771838   -2.317496    1.964347
H       -0.038095   -3.610379    1.025243
H        1.737616   -3.432803    0.941148
Pd      -1.344943   -0.500800    0.068677
C       -3.351345    0.688246   -0.209667
C       -3.292972    0.142152    1.053323
H       -2.986866    1.705983   -0.343850
H       -2.137581   -1.866929    0.007450
H       -3.835735   -0.767481    1.290666
H       -2.924757    0.721864    1.895763
C       -4.117066    0.109488   -1.363168
H       -4.423841   -0.922343   -1.174468
H       -5.017099    0.717862   -1.529322
H       -3.536925    0.143073   -2.291558

25
Pd-G-c_123, G=-1373.008656 a.u.
C       -4.284665   -1.107916    0.166053
C       -4.872247    0.177306    0.195491
C       -4.215275    1.386662    0.154268
C       -2.956698   -1.468637    0.090714
C       -2.824241    1.619907    0.073448
C       -1.743778   -0.702521    0.017556
C       -1.764490    0.734059    0.013420
H       -4.981388   -1.941252    0.208751
H       -5.956741    0.208190    0.257517
H       -4.827545    2.283466    0.186875
H       -2.777846   -2.540792    0.083660
H       -2.546042    2.669974    0.054826
S       -0.337040   -1.690543   -0.056462
Cl      -0.206367    1.584297   -0.082131
Pd       1.559710   -0.310384   -0.204457
C        3.512194    0.824129    0.394481
C        3.444870    0.663641   -0.973511
H        3.083424    1.731268    0.823507
H        2.381508   -1.590925   -0.276502
H        4.022968   -0.109150   -1.473223
H        3.031124    1.442681   -1.609801
C        4.362097    0.006037    1.323505
H        4.743999   -0.898968    0.843841
H        5.217862    0.616937    1.642369
H        3.816325   -0.274122    2.230259

29
Pd-G-c_124, G=-1350.895225 a.u.
C       -4.293124   -1.151226    0.219444
C       -4.849948    0.091356   -0.172307
C       -4.166439    1.248495   -0.461253
C       -2.973858   -1.518415    0.351993
C       -2.766227    1.466385   -0.427500
C       -1.747998   -0.794402    0.147815
C       -1.708825    0.616394   -0.147871
H       -5.012492   -1.938059    0.432523
H       -5.933990    0.128599   -0.241861
H       -4.759876    2.114493   -0.741681
H       -2.815435   -2.551964    0.650093
H       -2.476104    2.484642   -0.675981
S       -0.354404   -1.789912    0.311187
S       -0.094094    1.456760   -0.225777
C       -0.031460    2.185562    1.466480
H       -0.063406    1.402915    2.225861
H        0.914500    2.728367    1.530877
H       -0.858165    2.887674    1.591363
Pd       1.507764   -0.465398   -0.197576
C        3.526304    0.723699   -0.056107
C        3.320408    0.282933   -1.343936
H        3.164973    1.719725    0.203202
H        2.321804   -1.780089   -0.153795
H        3.831615   -0.598775   -1.719719
H        2.845839    0.920993   -2.085154
C        4.450695    0.084162    0.940428
H        4.757496   -0.917604    0.628871
H        5.349605    0.708085    1.040011
H        3.995310    0.020075    1.934223

23
Pd-G-c_125, G=-1334.562776 a.u.
C       -3.324301   -1.147283    0.176477
C       -2.053564   -0.589216    0.062687
C       -1.794487    0.786922    0.005916
C       -2.942734    1.611596    0.075608
C       -4.223494    1.085601    0.189145
C       -4.425863   -0.298056    0.240465
H       -3.444514   -2.225341    0.214072
H       -2.796813    2.686754    0.036483
H       -5.073487    1.760764    0.238307
H       -5.424847   -0.713499    0.329151
S       -0.207221    1.542351   -0.143892
Cl      -0.688229   -1.757533   -0.010221
Pd       1.306788   -0.370541   -0.209214
C        3.053243    0.884314    0.385519
C        3.055369    0.669299   -0.990193
H        2.559230    1.779613    0.758694
H        2.252454   -1.638706   -0.254529
H        3.730191   -0.057022   -1.433252
H        2.615188    1.398847   -1.663721
C        3.966290    0.191005    1.358692
H        4.401644   -0.717185    0.933497
H        4.780672    0.877173    1.633114
H        3.440692   -0.071173    2.282151

27
Pd-G-c_126, G=-1312.454271 a.u.
C        1.979244    0.356381    0.283752
C        1.724761   -0.974029   -0.106383
C        2.846087   -1.828360   -0.205680
C        4.130768   -1.379936    0.075512
C        4.355906   -0.057965    0.479107
C        3.270685    0.805143    0.591043
H        2.682989   -2.858931   -0.506589
H        4.966404   -2.069845   -0.011083
H        5.357800    0.289264    0.712778
H        3.418290    1.830414    0.921992
S        0.628504    1.540385    0.453951
S        0.120383   -1.621936   -0.460738
C        0.871143    2.569802   -1.053527
H        0.833376    1.945650   -1.947052
H        0.065947    3.307009   -1.072322
H        1.838217    3.072145   -0.978235
Pd      -1.313123    0.303666   -0.067825
C       -3.149821   -1.046702    0.222779
C       -3.164994   -0.500019   -1.043437
H       -2.661556   -2.009970    0.359454
H       -2.175315    1.619284    0.174349
H       -3.801474    0.348970   -1.274081
H       -2.740225   -1.038522   -1.885520
C       -3.986874   -0.565378    1.374857
H       -4.402128    0.428587    1.187463
H       -4.816278   -1.268920    1.536972
H       -3.405996   -0.532584    2.302281

27
Pd-G-c_127, G=-1374.214280 a.u.
C       -3.204011   -1.434590    0.044804
C       -2.000340   -0.752865   -0.095506
C       -1.851066    0.586462    0.284201
C       -2.963396    1.238806    0.836157
C       -4.180798    0.573907    0.980611
C       -4.300396   -0.758099    0.584514
H       -3.284418   -2.473622   -0.256226
H       -2.862817    2.271094    1.157009
H       -5.029663    1.095623    1.410425
H       -5.242823   -1.283799    0.700393
S       -0.320547    1.518012    0.127565
C       -0.522018    2.278841   -1.539152
H       -1.404505    2.921316   -1.527116
H        0.367566    2.888514   -1.715638
H       -0.613055    1.513993   -2.311978
Cl      -0.642064   -1.687097   -0.789073
Pd       1.376670   -0.342946   -0.271144
C        3.091553    0.482242    0.988483
C        3.297757    0.723137   -0.366268
H        2.563027    1.243450    1.563011
H        2.304150   -1.539793   -0.559063
H        4.010141    0.127184   -0.930170
H        3.011175    1.674420   -0.808205
C        3.791544   -0.571392    1.792993
H        4.283884   -1.317647    1.164593
H        4.554059   -0.075938    2.410892
H        3.107347   -1.075511    2.482894

29
Pd-G-c_128, G=-643.150478 a.u.
C        3.326481    0.179390    0.289120
C        1.502117    1.891947    0.181121
C        3.298442   -1.168335    0.187467
C        1.139155   -0.480824   -0.005370
H        4.097357   -1.893171    0.224565
N        1.960842   -1.543220    0.007239
N        1.997316    0.591301    0.168805
C        1.539605   -2.936787   -0.145249
H        2.093272   -3.400572   -0.965386
H        1.727836   -3.488163    0.779941
H        0.475332   -2.957140   -0.373672
H        2.232392    2.688814    0.321509
H        4.146896    0.866455    0.429377
N        0.250257    2.089604    0.030037
C       -0.284148    3.451422    0.039371
H       -0.793260    3.634638   -0.910129
H       -1.021871    3.533335    0.841501
H        0.506080    4.196466    0.185619
Pd      -0.891620    0.308063   -0.213025
C       -2.187192   -1.519333    0.322465
C       -2.158504   -1.332753   -1.045142
H       -1.439248   -2.173005    0.769614
H       -2.222118    1.122081   -0.355311
H       -2.998292   -0.873021   -1.557489
H       -1.445101   -1.862212   -1.671091
C       -3.330151   -1.140576    1.219502
H       -4.033124   -0.465851    0.724971
H       -3.866199   -2.055713    1.507992
H       -2.979150   -0.672516    2.144865

25
Pd-G-c_129, G=-623.731892 a.u.
C       -3.341078   -0.279279    0.298690
C       -1.574258   -2.055078    0.194563
C       -3.257988    1.062375    0.190937
C       -1.119153    0.302006   -0.007856
H       -4.026548    1.819825    0.226807
N       -1.902262    1.386238    0.004634
N       -2.023669   -0.744609    0.174933
C       -1.433715    2.765080   -0.156914
H       -1.949831    3.231371   -0.999772
H       -1.633208    3.333971    0.754957
H       -0.362908    2.748341   -0.352923
O       -0.389387   -2.331185    0.056044
H       -2.338699   -2.826160    0.339716
H       -4.186279   -0.934683    0.445131
Pd       0.910170   -0.551411   -0.220461
C        2.300724    1.149438    0.342168
C        2.265294    0.971374   -1.035662
H        1.597744    1.853919    0.785611
H        2.203155   -1.400569   -0.358174
H        3.087473    0.479450   -1.547155
H        1.598842    1.561358   -1.659570
C        3.424689    0.713967    1.236413
H        4.087968   -0.002804    0.746462
H        4.010112    1.602765    1.511830
H        3.053878    0.276914    2.168923

25
Pd-G-c_130, G=-946.705067 a.u.
C       -3.356515    0.166872    0.305985
C       -1.861562   -1.806255    0.213056
C       -3.115701    1.486145    0.185507
C       -1.078241    0.476923   -0.007680
H       -3.787621    2.330702    0.214839
N       -1.730301    1.644448   -0.005907
N       -2.104324   -0.460245    0.184907
C       -1.113689    2.961507   -0.180684
H       -1.605543    3.487259   -1.002800
H       -1.216167    3.543948    0.738926
H       -0.060361    2.827729   -0.417141
H       -2.738817   -2.432315    0.366974
H       -4.272701   -0.382762    0.458521
S       -0.370255   -2.481830    0.028012
Pd       0.885992   -0.461786   -0.225536
C        2.372751    1.266703    0.353074
C        2.325252    1.107569   -1.014087
H        1.682511    1.970424    0.817377
H        2.154641   -1.364470   -0.378459
H        3.113998    0.574681   -1.536890
H        1.658211    1.703972   -1.631071
C        3.465866    0.753183    1.243721
H        4.108013    0.032325    0.731868
H        4.081788    1.604140    1.566984
H        3.063890    0.290475    2.150989

28
Pd-G-c_131, G=-625.945066 a.u.
C       -1.966951    0.684694    0.122681
C       -3.351743    0.771912    0.246864
C       -4.114019   -0.398475    0.195640
C       -3.463848   -1.615902    0.021064
C       -2.070892   -1.631424   -0.097524
N       -1.338784   -0.510310   -0.047550
H       -5.194307   -0.354204    0.290307
H       -3.822404    1.740605    0.381004
H       -4.013657   -2.549607   -0.025195
H       -1.526727   -2.557434   -0.235858
C       -1.113060    1.879673    0.166946
H       -1.603986    2.849029    0.293260
N        0.159248    1.780218    0.058373
C        0.983150    2.981679    0.099701
H        1.679829    2.909363    0.941480
H        1.571876    3.043021   -0.821413
H        0.385492    3.894209    0.206596
Pd       0.768822   -0.350726   -0.222158
C        2.985825   -0.224846    0.350745
C        2.839673   -0.241814   -1.023389
H        3.003672    0.744527    0.849297
H        0.973959   -1.864823   -0.420748
H        3.031547   -1.148055   -1.590786
H        2.802883    0.683219   -1.593505
C        3.426286   -1.390604    1.188523
H        3.372167   -2.334813    0.640951
H        4.468647   -1.224580    1.494432
H        2.835406   -1.475783    2.106184

26
Pd-G-c_132, G=-587.442396 a.u.
C        2.140938   -0.035429    0.145070
C        3.321761   -0.803761    0.238399
C        2.928314   -2.137184    0.105399
C        1.526113   -2.124412   -0.063048
N        1.049386   -0.868723   -0.039247
H        4.326223   -0.424755    0.381847
H        3.562319   -3.014340    0.125831
H        0.865656   -2.974125   -0.199447
C        1.897720    1.353983    0.195026
H        2.731257    2.047474    0.338344
N        0.683962    1.832777    0.071681
C        0.443521    3.264353    0.123657
H        1.379862    3.819604    0.273541
H       -0.022412    3.603302   -0.808197
H       -0.243246    3.502635    0.943443
Pd      -0.741093    0.331869   -0.197613
C       -2.176214   -1.344643    0.266680
C       -2.137323   -1.134586   -1.097649
H       -1.486086   -2.071156    0.693011
H       -1.912122    1.365955   -0.295008
H       -2.931893   -0.589355   -1.598542
H       -1.466571   -1.707179   -1.731874
C       -3.293818   -0.900337    1.171146
H       -3.925022   -0.146266    0.693071
H       -3.918973   -1.767080    1.430196
H       -2.908215   -0.486997    2.108842

24
Pd-G-c_133, G=-606.519629 a.u.
C        2.003745    0.607400    0.144307
C        3.371405    0.366974    0.258394
C        3.829899   -0.952331    0.170900
C        2.899858   -1.966355   -0.027704
C        1.539132   -1.636752   -0.131472
N        1.093712   -0.383977   -0.046955
H        4.888495   -1.175809    0.255245
H        4.060091    1.192575    0.410507
H        3.206224   -3.004292   -0.103920
H        0.794091   -2.411135   -0.288489
C        1.458556    1.973419    0.218592
H        2.159004    2.805704    0.374272
O        0.255161    2.219216    0.111342
Pd      -1.013803    0.483579   -0.200073
C       -2.339656   -1.278212    0.311035
C       -2.291996   -1.070420   -1.062257
H       -1.606297   -1.956064    0.749978
H       -2.307937    1.290815   -0.287075
H       -3.126478   -0.604437   -1.579166
H       -1.590944   -1.619486   -1.686922
C       -3.495904   -0.921244    1.199419
H       -4.192776   -0.232463    0.715738
H       -4.035721   -1.845746    1.448369
H       -3.160341   -0.485049    2.145510

26
Pd-G-c_134, G=-607.671233 a.u.
C       -1.465772    1.707541    0.199983
H       -2.007484    2.646380    0.342219
N       -0.182924    1.682576    0.071471
C        0.557474    2.939137    0.113830
H        1.269095    2.916434    0.946254
H        1.124695    3.059029   -0.815289
H       -0.102973    3.804747    0.239105
C       -2.256224    0.510120    0.161530
C       -3.591406    0.229312    0.265046
O       -1.562890   -0.680018   -0.026458
C       -3.735663   -1.186826    0.136644
H       -4.382848    0.950940    0.415373
C       -2.487990   -1.698158   -0.038411
H       -4.656284   -1.751742    0.170637
H       -2.090177   -2.690997   -0.178834
Pd       0.647217   -0.369477   -0.239975
C        2.786493   -0.067981    0.375888
C        2.649654   -0.045331   -1.012457
H        2.708287    0.880822    0.906838
H        1.051541   -1.838994   -0.463216
H        2.961996   -0.897718   -1.609378
H        2.541301    0.897084   -1.544024
C        3.371472   -1.202102    1.165152
H        3.415034   -2.129971    0.589759
H        4.394309   -0.922991    1.455674
H        2.816888   -1.379220    2.091882

28
Pd-G-c_135, G=-912.537024 a.u.
C       -2.089213    0.539655    0.101405
C       -3.484644    0.467149    0.204471
C       -4.125134   -0.769961    0.170660
C       -3.352414   -1.918724    0.033551
C       -1.967247   -1.787903   -0.067441
N       -1.340387   -0.598418   -0.036016
H       -5.206014   -0.830764    0.250136
H       -4.055081    1.383713    0.310692
H       -3.798472   -2.906564    0.002111
H       -1.337056   -2.659993   -0.178247
C       -1.417094    1.832075    0.140797
H       -2.054013    2.708305    0.236962
C        0.766207    3.702888    0.109443
H        1.442478    3.860695    0.955912
H        1.303851    3.962301   -0.808547
H       -0.103617    4.356659    0.215496
P        0.253161    1.932618    0.046246
Pd       0.806641   -0.476448   -0.218981
C        3.057853   -0.500707    0.301326
C        2.870517   -0.642606   -1.060484
H        3.186862    0.506890    0.695509
H        0.871391   -2.016618   -0.385092
H        2.959696   -1.616671   -1.532804
H        2.900576    0.219463   -1.721824
C        3.388737   -1.617124    1.247889
H        3.217373   -2.600231    0.802056
H        4.450260   -1.537888    1.521330
H        2.816151   -1.541495    2.178132

24
Pd-G-c_136, G=-929.497168 a.u.
C        2.057575    0.424168    0.136649
C        3.404345    0.053345    0.241815
C        3.750174   -1.298219    0.160122
C        2.737026   -2.230659   -0.025322
C        1.409197   -1.782425   -0.120356
N        1.067528   -0.498294   -0.040802
H        4.787339   -1.607716    0.238667
H        4.164738    0.814633    0.383049
H        2.950435   -3.291812   -0.097550
H        0.601549   -2.493059   -0.266802
C        1.681629    1.823512    0.207486
H        2.489090    2.541111    0.352670
S        0.151428    2.420857    0.083200
Pd      -1.013641    0.376058   -0.203309
C       -2.333769   -1.495968    0.316885
C       -2.250880   -1.318967   -1.046636
H       -1.582547   -2.120829    0.802040
H       -2.327858    1.164168   -0.312994
H       -3.070703   -0.869164   -1.600013
H       -1.499434   -1.836904   -1.638188
C       -3.510699   -1.123563    1.170357
H       -4.216743   -0.479417    0.640448
H       -4.032412   -2.045089    1.464025
H       -3.199105   -0.627608    2.095306

22
Pd-G-c_137, G=-568.036036 a.u.
C       -2.149087   -0.312916    0.166278
C       -3.386888    0.376948    0.244193
C       -3.090493    1.722333    0.070280
C       -1.683507    1.803694   -0.107061
N       -1.116912    0.596267   -0.050154
H       -4.360218   -0.069468    0.405240
H       -3.782507    2.554623    0.067784
H       -1.090166    2.697021   -0.271950
C       -1.812456   -1.669013    0.254153
H       -2.598664   -2.416614    0.421191
O       -0.620968   -2.106022    0.149288
Pd       0.745662   -0.513954   -0.180516
C        2.116905    1.183096    0.249201
C        2.090185    0.933053   -1.115252
H        1.413396    1.913127    0.647332
H        1.957059   -1.485712   -0.245537
H        2.907582    0.404740   -1.597224
H        1.417961    1.482217   -1.768711
C        3.248208    0.806340    1.167155
H        3.901564    0.053692    0.717892
H        3.846169    1.701871    1.389484
H        2.876301    0.419499    2.121310

22
Pd-G-c_138, G=-891.024584 a.u.
C        2.200240   -0.009180    0.150586
C        3.329916   -0.888895    0.221733
C        2.839639   -2.168807    0.073698
C        1.424006   -2.036165   -0.082490
N        1.040014   -0.766352   -0.036677
H        4.359395   -0.584681    0.361942
H        3.395499   -3.097321    0.073201
H        0.705208   -2.836548   -0.224911
C        2.129738    1.367291    0.226576
H        3.049570    1.932300    0.371327
S        0.688767    2.274313    0.106947
Pd      -0.777664    0.430265   -0.192639
C       -2.238449   -1.274097    0.271398
C       -2.176025   -1.083953   -1.091556
H       -1.553413   -1.990962    0.722449
H       -1.951463    1.448134   -0.291352
H       -2.954925   -0.536364   -1.614093
H       -1.490661   -1.658828   -1.707914
C       -3.362732   -0.805694    1.154850
H       -3.988837   -0.063718    0.651879
H       -3.991516   -1.664195    1.431421
H       -2.984670   -0.367565    2.084277

22
Pd-G-c_139, G=-588.260504 a.u.
C       -2.311444   -0.391699    0.159478
C       -3.580937    0.137378    0.241075
C       -3.451719    1.543815    0.102482
C       -2.116582    1.795132   -0.054588
O       -1.399791    0.638740   -0.023275
H       -4.494786   -0.424468    0.382543
H       -4.243102    2.279612    0.116468
H       -1.547758    2.702507   -0.193834
C       -1.789014   -1.717019    0.217917
H       -2.506199   -2.534210    0.364376
O       -0.578641   -1.998430    0.113891
Pd       0.844969   -0.430883   -0.192779
C        2.403293    1.148577    0.282607
C        2.306042    0.932469   -1.086363
H        1.768371    1.920445    0.721569
H        1.982990   -1.415553   -0.264871
H        3.062519    0.353692   -1.610510
H        1.672922    1.562505   -1.708147
C        3.514121    0.651989    1.161757
H        4.111492   -0.125229    0.678513
H        4.172412    1.501021    1.393180
H        3.137464    0.273957    2.117424

22
Pd-G-c_140, G=-911.228855 a.u.
C       -2.286496   -1.756886   -0.050181
C       -3.599110   -1.410154    0.109414
C       -3.631798    0.000087    0.245206
C       -2.329066    0.458367    0.162115
O       -1.494012   -0.644723   -0.021666
H       -1.773419   -2.696531   -0.188818
H       -4.439183   -2.089906    0.126631
H       -4.506073    0.621319    0.387590
C       -1.748395    1.739608    0.224082
H       -2.450179    2.560690    0.370583
S       -0.132412    2.107702    0.095864
Pd       0.732929   -0.263554   -0.235303
C        2.881481    0.116110    0.346394
C        2.732627    0.031654   -1.039256
H        2.794146    1.101181    0.805068
H        1.146990   -1.742465   -0.432946
H        3.054879   -0.858837   -1.571741
H        2.602505    0.930411   -1.637603
C        3.476437   -0.952427    1.213082
H        3.518976   -1.921839    0.710615
H        4.500484   -0.646762    1.471707
H        2.932761   -1.057361    2.157227

33
Pd-G-c_141, G=-758.245381 a.u.
C       -2.621542    1.156356    0.123135
C       -1.610317   -1.116910    0.031130
C       -2.901577   -1.637076    0.137834
C       -4.022336   -0.776147    0.234877
C       -3.921349    0.598217    0.229742
C       -2.061414    2.417099    0.072422
C       -0.326819    0.941088   -0.070699
H       -3.042475   -2.709692    0.143624
H       -5.006693   -1.230923    0.315409
H       -4.787516    1.245132    0.301833
H       -2.518899    3.393074    0.103700
N       -0.687173    2.246787   -0.045958
N       -1.524289    0.284109    0.032468
C        0.243654    3.362155   -0.119696
H       -0.060749    4.050733   -0.913956
H        0.269223    3.904989    0.831155
H        1.238025    2.978362   -0.343197
N       -0.429766   -1.743254   -0.072709
C       -0.460706   -3.198190   -0.078661
H        0.554964   -3.577479   -0.169520
H       -0.899128   -3.598037    0.849630
H       -1.053460   -3.588033   -0.921393
Pd       1.233756   -0.528887   -0.206336
C        3.012880    0.692721    0.414215
C        2.974417    0.602191   -0.967385
H        2.548147    1.555064    0.888810
H        2.183696   -1.793762   -0.312407
H        3.621299   -0.093901   -1.492277
H        2.527124    1.384502   -1.573413
C        3.954513   -0.086941    1.294091
H        4.370660   -0.950579    0.768793
H        4.782728    0.563220    1.613230
H        3.452447   -0.444721    2.198806

37
Pd-G-c_142, G=-797.914091 a.u.
C       -2.553952    1.367495    0.132787
C       -1.717218   -0.933347    0.065851
C       -2.991337   -1.386877    0.201622
C       -4.090643   -0.468634    0.310710
C       -3.883680    0.880254    0.274651
C       -1.944692    2.596862    0.051315
C       -0.276023    1.048314   -0.092806
H       -3.184570   -2.453150    0.224375
H       -5.093481   -0.866910    0.419298
H       -4.702160    1.587205    0.351727
H       -2.363955    3.590354    0.076298
N       -0.588196    2.367197   -0.086060
N       -1.497152    0.435718    0.037717
C        0.391189    3.450026   -0.181771
H        0.000949    4.234131   -0.834061
H        0.591527    3.869166    0.808499
H        1.312369    3.058250   -0.610244
N       -0.519945   -1.753118   -0.069420
C       -0.363085   -2.654851    1.117893
H       -1.208947   -3.348209    1.192600
H        0.561290   -3.220169    1.001745
H       -0.307202   -2.050328    2.024606
C       -0.591303   -2.570357   -1.325976
H        0.334477   -3.137397   -1.422913
H       -1.442989   -3.259639   -1.289158
H       -0.699448   -1.904256   -2.183637
Pd       1.259190   -0.441767   -0.209016
C        3.092873    0.773120    0.410905
C        3.083780    0.579621   -0.958774
H        2.625199    1.672843    0.806816
H        2.208673   -1.702199   -0.287510
H        3.724947   -0.169042   -1.413699
H        2.666233    1.324908   -1.630196
C        3.961913    0.020067    1.377120
H        4.379807   -0.885891    0.931636
H        4.789925    0.673674    1.685907
H        3.414740   -0.250792    2.285845

29
Pd-G-c_143, G=-738.849943 a.u.
C       -2.686591    0.862561    0.130510
C       -1.552979   -1.355905    0.010222
C       -2.803305   -1.948344    0.110071
C       -3.973409   -1.152816    0.219036
C       -3.950014    0.224577    0.231267
C       -2.193641    2.152311    0.094785
C       -0.381724    0.772109   -0.069736
H       -2.857630   -3.029983    0.100510
H       -4.930725   -1.662448    0.294597
H       -4.853270    0.817732    0.312553
H       -2.700590    3.103148    0.138479
N       -0.812355    2.055048   -0.027493
N       -1.544112    0.050095    0.027417
C        0.061458    3.216845   -0.090565
H       -0.272173    3.893483   -0.883207
H        0.054688    3.754626    0.863286
H        1.075001    2.882933   -0.310314
O       -0.408414   -1.941439   -0.095384
Pd       1.233612   -0.655114   -0.223346
C        2.973411    0.568539    0.418594
C        2.952443    0.472977   -0.967067
H        2.495509    1.430002    0.881732
H        2.202301   -1.895122   -0.337248
H        3.621662   -0.209597   -1.481751
H        2.506671    1.252760   -1.577771
C        3.917523   -0.192420    1.311580
H        4.353764   -1.051878    0.796092
H        4.730282    0.474574    1.634950
H        3.411924   -0.552086    2.213416

37
Pd-G-c_144, G=-1084.567952 a.u.
C       -2.459280    1.701439    0.129192
C       -1.898008   -0.685879    0.099681
C       -3.220255   -0.979101    0.251106
C       -4.205826    0.060751    0.351802
C       -3.835922    1.373946    0.288824
C       -1.721186    2.854719    0.015751
C       -0.232958    1.125868   -0.104488
H       -3.537199   -2.016082    0.293192
H       -5.248712   -0.210688    0.474227
H       -4.563454    2.175434    0.357069
H       -2.028363    3.888715    0.021027
N       -0.401279    2.473963   -0.126862
N       -1.517283    0.655557    0.047858
C        0.685358    3.444548   -0.257834
H        0.322298    4.315679   -0.806450
H        1.035674    3.760815    0.729010
H        1.503742    2.992127   -0.815521
C       -0.574684   -2.971187    1.370611
H       -1.537899   -3.490632    1.401466
H        0.229467   -3.708672    1.291897
H       -0.437406   -2.403515    2.294500
C       -0.862817   -2.884580   -1.535403
H       -0.061333   -3.618347   -1.662339
H       -1.815341   -3.408358   -1.405850
H       -0.908719   -2.261483   -2.432316
P       -0.476412   -1.839218   -0.073659
Pd       1.294734   -0.405401   -0.218647
C        3.272715    0.858012    0.414517
C        3.295240    0.602792   -0.927544
H        2.803392    1.776730    0.762101
H        2.175815   -1.723731   -0.289112
H        3.887510   -0.212848   -1.330857
H        2.891586    1.309714   -1.647725
C        4.027253    0.078882    1.452459
H        4.435104   -0.850819    1.047673
H        4.858767    0.692374    1.825943
H        3.395659   -0.157620    2.315667

29
Pd-G-c_145, G=-1061.840323 a.u.
C       -2.644696    1.120326    0.117682
C       -1.797890   -1.197334    0.043691
C       -3.099529   -1.630448    0.157855
C       -4.181111   -0.709813    0.253889
C       -3.977624    0.646756    0.234469
C       -2.028635    2.349356    0.051890
C       -0.362513    0.788164   -0.085290
H       -3.288562   -2.697523    0.171499
H       -5.190584   -1.101274    0.342496
H       -4.794181    1.356554    0.303862
H       -2.440878    3.345668    0.075396
N       -0.669920    2.111016   -0.073176
N       -1.593240    0.183653    0.029809
C        0.308426    3.187192   -0.143537
H       -0.078558    3.989562   -0.777401
H        0.515218    3.588730    0.854166
H        1.229439    2.804989   -0.579665
S       -0.393178   -2.227607   -0.084958
Pd       1.281835   -0.592861   -0.214172
C        3.038656    0.727419    0.425759
C        3.044269    0.602510   -0.947987
H        2.528494    1.580933    0.867910
H        2.282769   -1.818475   -0.307890
H        3.714564   -0.096709   -1.437810
H        2.581917    1.346394   -1.590122
C        3.954709   -0.022724    1.355922
H        4.414203   -0.881425    0.859522
H        4.752095    0.648580    1.707469
H        3.418262   -0.383809    2.239315

33
Pd-G-c_146, G=-1101.490707 a.u.
C       -2.585007    1.357257    0.175012
C       -1.863810   -0.953062   -0.141863
C       -3.162166   -1.358498   -0.092210
C       -4.216457   -0.410329    0.128357
C       -3.936929    0.920673    0.254296
C       -1.930349    2.564267    0.224050
C       -0.317530    0.975764   -0.073600
H       -3.398843   -2.407953   -0.229372
H       -5.239778   -0.765509    0.178956
H       -4.719032    1.656236    0.407034
H       -2.314167    3.564843    0.347248
N       -0.585021    2.299769    0.068295
N       -1.563357    0.398009   -0.008571
C        0.429956    3.354046    0.082910
H        0.009423    4.260785   -0.355694
H        0.747274    3.563592    1.108532
H        1.283992    3.037777   -0.514006
S       -0.470543   -2.033980   -0.463881
C       -0.380761   -3.011137    1.098206
H       -1.280137   -3.624179    1.178024
H        0.496995   -3.652828    0.997884
H       -0.273982   -2.354926    1.961787
Pd       1.299523   -0.437383   -0.338866
C        3.108256    0.798274    0.443867
C        3.146083    0.717792   -0.932032
H        2.596796    1.644797    0.897765
H        2.302505   -1.640665   -0.522982
H        3.815192    0.021728   -1.428408
H        2.711599    1.493822   -1.556462
C        3.957958   -0.019205    1.374204
H        4.418759   -0.870330    0.866892
H        4.754896    0.621625    1.776774
H        3.382349   -0.384989    2.230723

28
Pd-G-c_147, G=-1106.365149 a.u.
C       -4.187355   -1.069015    0.229657
C       -2.913982   -1.637121    0.150383
C       -1.688375   -0.982008    0.044263
C       -4.577309    0.275125    0.222580
C       -1.403932    0.382271   -0.010054
C       -3.774820    1.409815    0.132129
C       -2.382663    1.484900    0.028859
H       -4.997314   -1.789860    0.307739
H       -2.873494   -2.721866    0.173851
H       -5.646271    0.454576    0.295881
H       -4.293711    2.365995    0.142325
C       -0.286397    2.255624   -0.148408
H        0.589830    2.886433   -0.235487
C       -1.608796    2.661140   -0.063403
H       -1.980644    3.676511   -0.067965
N       -0.152407    0.897962   -0.115955
Cl      -0.284564   -2.083931   -0.033902
Pd       1.580507   -0.433326   -0.224961
C        3.218500    0.964935    0.453310
C        3.195290    0.852366   -0.935041
H        2.621151    1.754306    0.909953
H        2.695902   -1.494210   -0.310551
H        3.941635    0.254545   -1.450664
H        2.654401    1.572616   -1.544031
C        4.237736    0.327479    1.351693
H        4.793677   -0.467811    0.849256
H        4.948124    1.104050    1.668961
H        3.780432   -0.074254    2.261165

28
Pd-G-c_148, G=-1106.401105 a.u.
C       -2.919942   -1.817132    0.180102
C       -1.705089   -1.185699    0.058690
C       -1.576342    0.226666    0.016722
C       -2.787655    0.988495    0.103175
C       -4.036997    0.327404    0.230292
C       -4.102024   -1.045780    0.268715
H       -2.971778   -2.900519    0.206691
C       -2.682789    2.400974    0.053360
H       -4.940360    0.926318    0.294825
H       -5.056303   -1.552700    0.365004
C       -1.447776    2.992528   -0.076545
C       -0.310142    2.166837   -0.151789
H       -3.586095    3.001138    0.116630
H       -1.332353    4.069631   -0.121662
H        0.673104    2.615890   -0.255785
N       -0.353485    0.840515   -0.105132
Cl      -0.252856   -2.206240   -0.054181
Pd       1.465902   -0.455103   -0.234094
C        3.077039    0.973067    0.471581
C        3.037380    0.903956   -0.917929
H        2.466196    1.730176    0.964216
H        2.616049   -1.468623   -0.339976
H        3.790943    0.341458   -1.462327
H        2.473186    1.628654   -1.500371
C        4.122962    0.333291    1.337557
H        4.698460   -0.425356    0.801670
H        4.812424    1.118889    1.677688
H        3.686229   -0.115369    2.235140

28
Pd-G-c_149, G=-746.000242 a.u.
C       -4.057657   -1.343949    0.218495
C       -2.752554   -1.828420    0.124508
C       -1.591799   -1.076419    0.023517
C       -4.529454   -0.022854    0.234052
C       -1.394059    0.298134   -0.011882
C       -3.808560    1.166858    0.158179
C       -2.422949    1.339158    0.048588
H       -4.823156   -2.112201    0.289513
H       -2.608922   -2.904996    0.128643
H       -5.607452    0.084334    0.315529
H       -4.394012    2.083395    0.186965
C       -0.363741    2.214074   -0.128517
H        0.479737    2.888845   -0.210648
C       -1.706213    2.553170   -0.030098
H       -2.124746    3.550121   -0.017718
N       -0.163764    0.864103   -0.117709
F       -0.434821   -1.820040   -0.057123
Pd       1.540325   -0.511770   -0.245309
C        3.214344    0.773478    0.472283
C        3.214835    0.662953   -0.924453
H        2.653306    1.597043    0.914249
H        2.609794   -1.614842   -0.335840
H        3.951172    0.038985   -1.423297
H        2.731587    1.417521   -1.540641
C        4.193553    0.097209    1.385623
H        4.714183   -0.730706    0.898463
H        4.938093    0.843471    1.698157
H        3.710742   -0.268248    2.297119

28
Pd-G-c_150, G=-746.033546 a.u.
C       -2.712143   -2.045342    0.151120
C       -1.570996   -1.302779    0.036103
C       -1.551343    0.108467    0.013915
C       -2.811059    0.776664    0.115982
C       -4.001070    0.011064    0.237335
C       -3.951141   -1.365330    0.254865
H       -2.657057   -3.128624    0.160469
C       -2.792638    2.194033    0.086242
H       -4.952009    0.529100    0.314679
H       -4.862492   -1.946465    0.346896
C       -1.594461    2.861499   -0.038940
C       -0.402381    2.114801   -0.131746
H       -3.728830    2.740022    0.160910
H       -1.549075    3.944453   -0.067824
H        0.551140    2.625838   -0.232795
N       -0.365638    0.788721   -0.105121
F       -0.355149   -1.954424   -0.069031
Pd       1.430911   -0.534230   -0.254816
C        3.059756    0.804935    0.484407
C        3.040807    0.740878   -0.913441
H        2.471507    1.587237    0.965173
H        2.547034   -1.581770   -0.367611
H        3.793118    0.164834   -1.445351
H        2.518974    1.494826   -1.498740
C        4.079038    0.139845    1.361782
H        4.633742   -0.641870    0.837420
H        4.790224    0.907901    1.698002
H        3.623407   -0.284523    2.261703

30
Pd-G-c_151, G=-702.094975 a.u.
C       -2.602452    1.951987    0.135783
C       -1.392992    1.124130    0.034182
C       -3.824566    1.360944    0.215090
C       -1.634600   -0.313394    0.024611
C       -2.940171   -0.916070    0.107907
C       -4.019951   -0.086420    0.201937
C       -2.688657   -2.348186    0.058933
H       -3.424686   -3.139032    0.096649
C       -1.336895   -2.490790   -0.044675
H       -4.710334    1.983847    0.292228
H       -5.034291   -0.471132    0.267278
H       -0.742166   -3.390238   -0.108976
N       -0.694858   -1.229487   -0.064639
H       -2.524529    3.031863    0.151949
C        0.269335    2.880286   -0.054385
H        0.905500    3.057006    0.821470
H        0.886799    3.050540   -0.943775
H       -0.549531    3.603344   -0.048171
N       -0.147289    1.490948   -0.045466
Pd       1.209111   -0.390497   -0.211117
C        3.246797    0.506981    0.373960
C        3.152318    0.376145   -0.996634
H        2.925969    1.448989    0.819796
H        1.889075   -1.759130   -0.329012
H        3.646223   -0.442491   -1.512720
H        2.822624    1.205546   -1.617650
C        4.019862   -0.407476    1.280535
H        4.299866   -1.339559    0.783259
H        4.937817    0.108043    1.595432
H        3.459430   -0.643770    2.190887

32
Pd-G-c_152, G=-741.025117 a.u.
C        3.932777    1.153846    0.202349
C        2.646665    1.640869    0.120064
C        1.392298    0.944263    0.018458
C        4.451437   -0.166788    0.214259
C        1.328240   -0.494673   -0.008485
C        3.746122   -1.346187    0.142709
C        2.347589   -1.505747    0.043112
H        4.695214    1.929227    0.270170
H        5.533426   -0.244781    0.288126
H        4.325771   -2.268170    0.164868
C        0.304179   -2.435904   -0.118450
H       -0.539310   -3.112235   -0.193373
C        1.648223   -2.745776   -0.030508
H        2.094168   -3.731982   -0.019214
N        0.110251   -1.082391   -0.104626
N        0.223154    1.593253   -0.054850
C        0.189560    3.051300   -0.033019
H        0.615819    3.457485    0.896553
H        0.742311    3.487530   -0.878471
H       -0.845262    3.379117   -0.101386
H        2.573786    2.722238    0.133736
Pd      -1.448519    0.379119   -0.200893
C       -3.135820   -0.982583    0.393744
C       -3.119434   -0.841121   -0.981636
H       -2.580737   -1.812155    0.829740
H       -2.439051    1.587881   -0.270534
H       -3.822580   -0.180526   -1.480181
H       -2.602198   -1.559062   -1.611830
C       -4.118980   -0.309131    1.313628
H       -4.620323    0.529753    0.823304
H       -4.881332   -1.036262    1.629124
H       -3.628772    0.062212    2.219444

32
Pd-G-c_153, G=-741.046068 a.u.
C       -2.622717   -1.862477    0.136091
C       -1.407618   -1.155863    0.033191
C       -1.507085    0.288318    0.019615
C       -2.771965    0.951457    0.104128
C       -3.957512    0.184483    0.207551
C       -3.856563   -1.194449    0.221294
H       -2.613912   -2.945648    0.149778
C       -2.756176    2.368521    0.074625
H       -4.919069    0.684781    0.271339
H       -4.760897   -1.793887    0.299219
C       -1.564425    3.052906   -0.032744
C       -0.366265    2.317915   -0.108412
H       -3.699358    2.906380    0.136205
H       -1.533492    4.137520   -0.059202
H        0.591647    2.824308   -0.194292
N       -0.341904    0.991613   -0.081089
N       -0.173761   -1.715536   -0.050968
C       -0.086070   -3.165178   -0.037456
H       -0.630977   -3.617536   -0.882597
H        0.957559   -3.466912   -0.107047
H       -0.505292   -3.591259    0.889182
Pd       1.359852   -0.392476   -0.201558
C        2.987426    1.035737    0.402412
C        2.926326    0.962988   -0.978646
H        2.416920    1.818599    0.901776
H        2.415417   -1.528320   -0.299542
H        3.643393    0.367084   -1.535680
H        2.360794    1.689222   -1.556421
C        4.044339    0.378284    1.250923
H        4.571389   -0.406257    0.701204
H        4.778486    1.131715    1.571775
H        3.613673   -0.064298    2.154952

36
Pd-G-c_154, G=-780.681788 a.u.
C       -4.013553   -0.990444    0.237089
C       -2.711173   -1.485779    0.149736
C       -1.495552   -0.799428    0.038633
C       -4.486510    0.327578    0.236715
C       -1.339620    0.588610   -0.008579
C       -3.752125    1.505721    0.146138
C       -2.365632    1.647201    0.036871
H       -4.782374   -1.755278    0.316939
H       -2.642918   -2.568764    0.171750
H       -5.564135    0.441278    0.316066
H       -4.321085    2.432996    0.161927
N       -0.114526    1.167900   -0.116758
C       -0.304578    2.513669   -0.144895
H        0.542109    3.183915   -0.231992
N       -0.251150   -1.601665   -0.041008
C       -0.079125   -2.437272    1.190694
H       -0.068774   -1.787922    2.067903
H       -0.885923   -3.172682    1.291742
H        0.874008   -2.961468    1.119172
C       -0.265616   -2.474371   -1.259638
H       -0.384009   -1.851036   -2.147740
H        0.686455   -3.002523   -1.315206
H       -1.080736   -3.206272   -1.216919
C       -1.647840    2.856755   -0.054241
H       -2.065020    3.854414   -0.054227
Pd       1.487375   -0.262368   -0.201895
C        3.215785    1.100659    0.384144
C        3.190343    0.912891   -0.986721
H        2.662771    1.945410    0.794798
H        2.503925   -1.435987   -0.258364
H        3.889255    0.232798   -1.464854
H        2.682175    1.618955   -1.638535
C        4.183770    0.443068    1.325684
H        4.686442   -0.411981    0.866962
H        4.944796    1.181158    1.615214
H        3.692067    0.115159    2.247121

36
Pd-G-c_155, G=-780.721479 a.u.
C       -2.706695   -1.684081    0.190515
C       -1.509745   -1.007499    0.059669
C       -1.511621    0.414355    0.022029
C       -2.754428    1.116261    0.114740
C       -3.961256    0.384731    0.250263
C       -3.934446   -0.990115    0.288368
H       -2.720856   -2.768860    0.218521
C       -2.719794    2.533151    0.063778
H       -4.900583    0.924997    0.321756
H       -4.854917   -1.555418    0.391432
C       -1.516186    3.185310   -0.073016
C       -0.336927    2.417144   -0.153698
H       -3.650774    3.089034    0.131876
H       -1.455687    4.266957   -0.118774
H        0.625800    2.908826   -0.262339
N       -0.324215    1.093158   -0.105480
N       -0.229751   -1.731739   -0.052141
C        0.002796   -2.585169    1.156863
H       -0.775153   -3.352066    1.248764
H        0.974697   -3.069964    1.061662
H       -0.003876   -1.956607    2.048884
C       -0.218424   -2.584208   -1.284879
H        0.752447   -3.074244   -1.363966
H       -1.006045   -3.345300   -1.237369
H       -0.379005   -1.953936   -2.161198
Pd       1.376699   -0.277697   -0.205946
C        3.055495    1.155421    0.407007
C        2.999484    1.032065   -0.968511
H        2.472040    1.947806    0.876556
H        2.458053   -1.384739   -0.282116
H        3.714883    0.409331   -1.498038
H        2.440510    1.740577   -1.574979
C        4.079584    0.503661    1.291780
H        4.619579   -0.294709    0.776974
H        4.803802    1.267709    1.606978
H        3.627661    0.098558    2.202783

26
Pd-G-c_156, G=-682.680905 a.u.
C        2.508711   -2.143402    0.080656
C        1.323114   -1.266984   -0.005118
C        3.743876   -1.589453    0.180782
C        1.609812    0.163759    0.026660
C        2.923191    0.726385    0.131486
C        3.978094   -0.136234    0.207947
C        2.700660    2.169474    0.120315
H        3.452003    2.944781    0.182656
C        1.349593    2.345079    0.015134
H        4.616828   -2.231876    0.244520
H        5.003500    0.215123    0.288820
H        0.776259    3.259591   -0.026702
N        0.684848    1.100357   -0.041176
H        2.353057   -3.216734    0.061182
O        0.151175   -1.668394   -0.098907
Pd      -1.237618    0.258402   -0.221219
C       -3.196385   -0.789282    0.350811
C       -3.135642   -0.570980   -1.012884
H       -2.774698   -1.720064    0.733835
H       -1.956213    1.595579   -0.284902
H       -3.708635    0.229120   -1.474149
H       -2.743651   -1.335432   -1.680660
C       -4.026692    0.002365    1.317912
H       -4.391636    0.936554    0.883295
H       -4.893970   -0.607235    1.607802
H       -3.475748    0.224361    2.237635

28
Pd-G-c_157, G=-721.629387 a.u.
C       -3.869634   -1.448627    0.188310
C       -2.561384   -1.870052    0.098327
C       -1.357558   -1.099586    0.004979
C       -4.437065   -0.147623    0.216294
C       -1.343100    0.327807   -0.008787
C       -3.790214    1.067759    0.157343
C       -2.401740    1.300983    0.055932
H       -4.599359   -2.254887    0.248086
H       -2.381022   -2.941970    0.094878
H       -5.521283   -0.115390    0.293343
H       -4.417428    1.957499    0.192130
C       -0.389010    2.296899   -0.101914
H        0.425866    3.008426   -0.171738
C       -1.747767    2.560794   -0.006667
H       -2.223525    3.532800    0.015335
O       -0.239357   -1.746561   -0.069301
N       -0.139910    0.957482   -0.103334
Pd       1.440227   -0.518238   -0.211592
C        3.136935    0.778808    0.399386
C        3.134243    0.629066   -0.980140
H        2.605200    1.631195    0.820601
H        2.400401   -1.738601   -0.280768
H        3.832958   -0.046231   -1.465197
H        2.652465    1.363480   -1.619717
C        4.096754    0.091742    1.333722
H        4.581088   -0.765113    0.857847
H        4.873765    0.805090    1.644416
H        3.591909   -0.255046    2.241066

28
Pd-G-c_158, G=-721.650184 a.u.
C       -2.529551   -2.092797    0.119838
C       -1.356937   -1.333947    0.019477
C       -1.505860    0.099310    0.016399
C       -2.794476    0.715007    0.109428
C       -3.944601   -0.102701    0.210069
C       -3.791742   -1.478467    0.213595
H       -2.438289   -3.174399    0.123171
C       -2.828072    2.132580    0.090930
H       -4.926114    0.356738    0.280849
H       -4.672313   -2.111982    0.289957
C       -1.659602    2.855800   -0.014140
C       -0.433706    2.163198   -0.099507
H       -3.787838    2.639486    0.159109
H       -1.665002    3.940932   -0.032236
H        0.504585    2.706395   -0.184398
N       -0.359744    0.841083   -0.083213
O       -0.170128   -1.892708   -0.067767
Pd       1.356727   -0.545790   -0.210532
C        2.988992    0.840402    0.402398
C        2.946727    0.751490   -0.981168
H        2.426496    1.641882    0.881217
H        2.391373   -1.693296   -0.303582
H        3.665349    0.140914   -1.520118
H        2.404918    1.483783   -1.574126
C        4.023052    0.178248    1.274585
H        4.547113   -0.621122    0.744007
H        4.761785    0.926800    1.595567
H        3.572375   -0.244441    2.178246

32
Pd-G-c_159, G=-761.265617 a.u.
C        4.033777    1.086867    0.216595
C        2.739951    1.603586    0.130649
C        1.526981    0.914320    0.028046
C        4.498200   -0.234422    0.224584
C        1.352299   -0.481080   -0.009954
C        3.753864   -1.405646    0.145496
C        2.364651   -1.535703    0.041330
H        4.809464    1.845424    0.288669
H        5.575125   -0.353956    0.301290
H        4.313961   -2.338140    0.166402
O        0.337315    1.611240   -0.048414
N        0.121584   -1.043897   -0.112772
C        0.299735   -2.397429   -0.130936
H       -0.553498   -3.059640   -0.212383
C        1.636135   -2.746143   -0.039715
H        2.050237   -3.744987   -0.032750
C        0.319696    3.063551   -0.028958
H        0.872416    3.454536   -0.886514
H       -0.730038    3.335451   -0.103937
H        0.737611    3.428730    0.912218
H        2.684414    2.684932    0.146514
Pd      -1.516208    0.359054   -0.219486
C       -3.207686   -0.945488    0.431184
C       -3.187024   -0.804421   -0.957427
H       -2.657295   -1.780540    0.864464
H       -2.564613    1.496630   -0.296598
H       -3.905735   -0.158835   -1.454006
H       -2.693819   -1.543439   -1.584023
C       -4.193267   -0.279649    1.347049
H       -4.702066    0.560161    0.867651
H       -4.947212   -1.024169    1.639737
H       -3.716885    0.068655    2.268683

32
Pd-G-c_160, G=-761.249717 a.u.
C       -4.084711   -0.635728    0.205233
C       -2.747528   -1.124849    0.086895
C       -1.565241   -0.400952    0.000537
C       -4.463406    0.673419    0.253634
C       -1.210125    0.999206   -0.009114
C       -3.627308    1.835222    0.198680
C       -2.270938    1.984831    0.088813
H       -4.862353   -1.392743    0.259556
H       -5.527370    0.872850    0.344619
H       -4.175239    2.773200    0.255946
O       -0.516993   -1.294619   -0.103125
N        0.068043    1.312341   -0.109898
H       -1.929163    3.012846    0.074628
C        0.465390    2.716894   -0.144975
H        1.548360    2.781079   -0.263236
H        0.011836    3.251317   -0.989783
H        0.200635    3.243436    0.781593
C       -1.032802   -2.577245   -0.081941
C       -2.375296   -2.520579    0.031864
H       -3.052668   -3.362042    0.073688
H       -0.306217   -3.370543   -0.157983
Pd       1.481611   -0.366833   -0.238121
C        3.366491    0.587788    0.496957
C        3.336952    0.533243   -0.897213
H        2.961249    1.476859    0.980026
H        2.335882   -1.653187   -0.344540
H        3.941004   -0.195607   -1.430210
H        2.987786    1.381411   -1.481307
C        4.214596   -0.287809    1.373272
H        4.585454   -1.169115    0.844524
H        5.076293    0.302734    1.715526
H        3.673598   -0.608244    2.268956

32
Pd-G-c_161, G=-761.301171 a.u.
C       -2.723244   -1.808824    0.158625
C       -1.535755   -1.120461    0.042877
C       -1.522452    0.304781    0.016702
C       -2.764580    1.003637    0.108433
C       -3.975210    0.272675    0.228354
C       -3.946898   -1.100859    0.252784
H       -2.742395   -2.891344    0.178558
C       -2.720491    2.419954    0.070878
H       -4.914318    0.812552    0.298104
H       -4.868418   -1.666502    0.343612
C       -1.512299    3.068651   -0.052237
C       -0.335858    2.299039   -0.134219
H       -3.648649    2.980504    0.138200
H       -1.448443    4.150530   -0.087063
H        0.629150    2.788251   -0.233138
N       -0.329668    0.972883   -0.099193
C       -0.237532   -3.185311   -0.044275
H       -0.798585   -3.583439   -0.893699
H        0.815731   -3.438023   -0.135219
H       -0.638808   -3.561564    0.900348
O       -0.296434   -1.737431   -0.056726
Pd       1.407829   -0.378947   -0.225373
C        3.054112    0.982255    0.444639
C        3.009258    0.893946   -0.946257
H        2.478269    1.774128    0.924331
H        2.509370   -1.454621   -0.325452
H        3.743080    0.299062   -1.482793
H        2.474179    1.634150   -1.536595
C        4.086125    0.326243    1.316140
H        4.628356   -0.464743    0.792490
H        4.806941    1.093826    1.631421
H        3.642494   -0.086283    2.227565

30
Pd-G-c_162, G=-988.705348 a.u.
C       -3.003274    1.571685    0.121050
C       -1.691067    0.965337    0.057902
C       -4.128076    0.793631    0.165179
C       -1.655560   -0.477758    0.030255
C       -2.850434   -1.284250    0.083105
C       -4.065365   -0.648078    0.148874
C       -2.388609   -2.653324    0.037424
H       -2.996413   -3.547004    0.056217
C       -1.025855   -2.588925   -0.039711
H       -5.104311    1.265002    0.216137
H       -4.993700   -1.211967    0.188145
H       -0.306536   -3.392658   -0.095308
N       -0.577340   -1.257204   -0.045410
H       -3.092395    2.652384    0.137046
C       -0.336715    3.544551   -0.000644
H       -1.104749    3.889506    0.698246
H        0.618565    4.001087    0.271803
H       -0.599881    3.875366   -1.012695
P       -0.153053    1.711729    0.040316
Pd       1.317445   -0.393798   -0.202006
C        3.435634    0.408932    0.322182
C        3.313482    0.226460   -1.038425
H        3.183168    1.387357    0.731438
H        1.889628   -1.812396   -0.392103
H        3.743580   -0.645517   -1.523146
H        3.022954    1.046849   -1.690093
C        4.140109   -0.527357    1.260408
H        4.343400   -1.497144    0.798924
H        5.097227   -0.073940    1.553702
H        3.568536   -0.683150    2.181477

36
Pd-G-c_163, G=-1067.334928 a.u.
C        4.182313    0.644821    0.254844
C        2.920529    1.241125    0.175328
C        1.657639    0.645809    0.057091
C        4.540915   -0.708497    0.234986
C        1.383857   -0.725209   -0.008419
C        3.715599   -1.825836    0.128591
C        2.322902   -1.865870    0.019213
H        5.012620    1.341584    0.344316
H        2.936015    2.327982    0.211524
H        5.605505   -0.912994    0.311087
H        4.214923   -2.792680    0.130663
N        0.112243   -1.208510   -0.122414
C        0.203405   -2.564761   -0.171203
H       -0.690958   -3.168316   -0.267648
C        0.212917    2.807996    1.451517
H        0.139177    2.196625    2.354815
H        1.134996    3.397159    1.484434
H       -0.643664    3.488229    1.423514
C        0.432966    2.854626   -1.461274
H        0.490348    2.272706   -2.384998
H       -0.416476    3.540147   -1.537215
H        1.352093    3.436565   -1.339040
C        1.515884   -3.014508   -0.088697
H        1.852419   -4.042133   -0.104906
P        0.145516    1.728322   -0.035990
Pd      -1.550955    0.207418   -0.201725
C       -3.331045   -1.318857    0.369353
C       -3.307066   -1.110383   -0.981993
H       -2.728465   -2.130423    0.778366
H       -2.561713    1.391611   -0.252244
H       -4.000510   -0.419979   -1.453807
H       -2.743080   -1.762934   -1.643872
C       -4.280981   -0.664745    1.330388
H       -4.821608    0.165648    0.868893
H       -5.012400   -1.410599    1.670653
H       -3.762769   -0.298937    2.223242

36
Pd-G-c_164, G=-1067.374510 a.u.
C       -2.952100   -1.394763    0.221018
C       -1.695161   -0.829898    0.081672
C       -1.565909    0.590367    0.025423
C       -2.742092    1.400179    0.107328
C       -4.008961    0.776547    0.251765
C       -4.113680   -0.594497    0.309067
H       -3.061974   -2.475226    0.263789
C       -2.594965    2.808609    0.037992
H       -4.894975    1.401912    0.315056
H       -5.083905   -1.067993    0.419257
C       -1.341704    3.354858   -0.107048
C       -0.231738    2.488625   -0.176316
H       -3.477330    3.439744    0.098351
H       -1.188810    4.426650   -0.167816
H        0.765661    2.901890   -0.291495
N       -0.320263    1.166946   -0.110253
C       -0.395398   -2.950167   -1.493770
H       -0.488762   -2.356267   -2.406741
H        0.482876   -3.595892   -1.586452
H       -1.287809   -3.573233   -1.374129
P       -0.167351   -1.835418   -0.049840
C       -0.137827   -2.947117    1.413876
H       -1.034277   -3.574669    1.452488
H        0.745503   -3.589670    1.353220
H       -0.073755   -2.351611    2.328277
Pd       1.433158   -0.219685   -0.206406
C        3.205814    1.331776    0.400737
C        3.139858    1.195970   -0.957175
H        2.601443    2.105476    0.876029
H        2.481628   -1.364294   -0.271614
H        3.827832    0.543960   -1.488292
H        2.545417    1.871400   -1.567785
C        4.198313    0.646417    1.294662
H        4.745663   -0.140964    0.770191
H        4.920752    1.389887    1.658341
H        3.714957    0.215634    2.178000

26
Pd-G-c_165, G=-1005.656942 a.u.
C        2.833643   -1.901398    0.127792
C        1.564630   -1.180703    0.037314
C        4.011489   -1.220147    0.201389
C        1.662096    0.248665    0.027832
C        2.906215    0.956780    0.104155
C        4.066987    0.235399    0.190528
C        2.541394    2.362527    0.062297
H        3.210301    3.211663    0.098431
C        1.172100    2.396131   -0.032617
H        4.946998   -1.765921    0.269883
H        5.037420    0.721238    0.250661
H        0.512498    3.249403   -0.089673
N        0.641818    1.105337   -0.052373
H        2.808616   -2.985762    0.136041
S        0.084887   -1.950231   -0.049080
Pd      -1.270902    0.286440   -0.209965
C       -3.343484   -0.609815    0.336015
C       -3.256604   -0.366738   -1.019030
H       -3.034366   -1.590354    0.699759
H       -1.898359    1.688805   -0.314598
H       -3.737965    0.501986   -1.459523
H       -2.942753   -1.148455   -1.707221
C       -4.070753    0.252910    1.324529
H       -4.328479    1.230529    0.909246
H       -4.999439   -0.258813    1.613843
H       -3.490189    0.394090    2.242236

28
Pd-G-c_166, G=-1044.616785 a.u.
C       -4.101640   -1.121619    0.213199
C       -2.829393   -1.660518    0.136956
C       -1.565047   -1.021600    0.034164
C       -4.539151    0.221023    0.210675
C       -1.387539    0.382565   -0.008083
C       -3.769454    1.364538    0.128452
C       -2.369205    1.456981    0.030664
H       -4.899557   -1.858760    0.286094
H       -2.780244   -2.746479    0.157774
H       -5.614628    0.365447    0.281070
H       -4.303016    2.313790    0.140011
C       -0.286016    2.274361   -0.134750
H        0.584112    2.915684   -0.214695
C       -1.617458    2.654186   -0.053643
H       -2.012071    3.661819   -0.054513
N       -0.141893    0.921513   -0.106883
S       -0.173739   -2.076705   -0.041880
Pd       1.517321   -0.462664   -0.198726
C        3.164706    1.007339    0.402232
C        3.143396    0.882467   -0.970300
H        2.567131    1.797009    0.856355
H        2.559485   -1.620604   -0.265280
H        3.865302    0.254444   -1.483986
H        2.577969    1.573459   -1.589173
C        4.175496    0.358924    1.309607
H        4.717345   -0.443014    0.800903
H        4.901891    1.112605    1.646564
H        3.700437   -0.058060    2.203482

28
Pd-G-c_167, G=-1044.644004 a.u.
C       -2.838421   -1.848466    0.156783
C       -1.596631   -1.228356    0.046385
C       -1.566675    0.203146    0.018240
C       -2.788566    0.950663    0.098028
C       -4.024397    0.267693    0.210585
C       -4.036097   -1.110782    0.239086
H       -2.878171   -2.933584    0.178703
C       -2.702968    2.364057    0.056814
H       -4.944577    0.841947    0.270876
H       -4.978744   -1.644802    0.324433
C       -1.477301    2.977953   -0.058351
C       -0.324966    2.169795   -0.128322
H       -3.617161    2.949904    0.115399
H       -1.380132    4.058010   -0.095435
H        0.655340    2.629176   -0.220346
N       -0.357780    0.846173   -0.089588
S       -0.128734   -2.205608   -0.055101
Pd       1.418123   -0.480673   -0.202259
C        3.027669    1.027126    0.417421
C        2.970058    0.962854   -0.958804
H        2.426745    1.780859    0.926047
H        2.504663   -1.585249   -0.291466
H        3.694731    0.380538   -1.520307
H        2.374681    1.666229   -1.534774
C        4.087938    0.376568    1.266214
H        4.642302   -0.381611    0.706554
H        4.797907    1.140199    1.615600
H        3.655123   -0.097657    2.152891

32
Pd-G-c_168, G=-1084.260667 a.u.
C       -4.157522   -0.921104    0.054549
C       -2.883887   -1.466037   -0.124158
C       -1.643080   -0.818818   -0.150369
C       -4.552373    0.411534    0.222969
C       -1.391865    0.551881   -0.037472
C       -3.757536    1.554843    0.249986
C       -2.367862    1.646960    0.131508
H       -4.966877   -1.647204    0.046205
H       -2.860528   -2.542444   -0.273133
H       -5.620708    0.574284    0.336157
H       -4.280537    2.500061    0.380007
C       -0.271797    2.431872    0.032089
H        0.603746    3.069384    0.012484
C       -1.595886    2.825584    0.167929
H       -1.965627    3.835336    0.282448
N       -0.139325    1.081542   -0.086396
S       -0.201085   -1.884767   -0.466030
C       -0.144408   -2.911451    1.062169
H        0.741608   -3.542043    0.963081
H       -0.063027   -2.282947    1.949144
H       -1.036318   -3.539242    1.106074
Pd       1.546914   -0.275497   -0.313873
C        3.220021    1.116581    0.475392
C        3.237147    1.078237   -0.903768
H        2.611337    1.879836    0.960153
H        2.619174   -1.383338   -0.475883
H        3.972156    0.479651   -1.434106
H        2.699613    1.817351   -1.492585
C        4.185301    0.393080    1.369942
H        4.742032   -0.379683    0.833947
H        4.901742    1.122192    1.773257
H        3.679288   -0.061826    2.227544

32
Pd-G-c_169, G=-1084.298938 a.u.
C       -2.901709   -1.655305   -0.160830
C       -1.668496   -1.031122   -0.154360
C       -1.574297    0.383118   -0.012724
C       -2.785160    1.130786    0.144549
C       -4.032942    0.454566    0.160983
C       -4.091155   -0.911832    0.011361
H       -2.962434   -2.730090   -0.305769
C       -2.687472    2.539136    0.272243
H       -4.941309    1.037301    0.283182
H       -5.046159   -1.426857    0.011629
C       -1.452814    3.143860    0.235453
C       -0.310979    2.334810    0.074903
H       -3.594047    3.125478    0.393490
H       -1.339983    4.218578    0.324380
H        0.672245    2.794168    0.037847
N       -0.352013    1.013575   -0.041049
S       -0.186156   -2.025999   -0.409029
C       -0.034378   -2.907693    1.203344
H       -0.886647   -3.581436    1.311110
H        0.888782   -3.488581    1.149504
H        0.009153   -2.201095    2.032352
Pd       1.427533   -0.290986   -0.327356
C        3.104008    1.135584    0.435247
C        3.019888    1.176763   -0.939978
H        2.503571    1.840295    1.011134
H        2.542048   -1.338796   -0.545707
H        3.734417    0.639041   -1.556905
H        2.415768    1.925272   -1.447077
C        4.159616    0.404563    1.214621
H        4.711842   -0.305175    0.593711
H        4.869112    1.141428    1.615959
H        3.735042   -0.126645    2.072474

26
Pd-G-c_170, G=-1067.895208 a.u.
C       -3.179660   -1.377876    0.213967
C       -1.867644   -0.968084    0.078948
C       -1.514100    0.374534    0.001378
C       -2.532627    1.378668    0.062360
C       -3.873494    0.974129    0.200468
C       -4.181284   -0.380814    0.274422
H       -4.669628    1.712928    0.248598
H       -5.215876   -0.694563    0.380894
C       -0.486109    2.291660   -0.163751
H        0.352120    2.971392   -0.273013
N       -0.273245    0.931569   -0.136799
C       -1.825338    2.617670   -0.047927
H       -2.247575    3.614050   -0.046737
H       -3.436399   -2.430140    0.271965
Cl      -0.507058   -2.148521   -0.009284
Pd       1.330519   -0.456637   -0.225665
C        2.877121    0.986155    0.433559
C        2.878264    0.872222   -0.955804
H        2.248867    1.755982    0.878747
H        2.438591   -1.561544   -0.297121
H        3.651888    0.300301   -1.459957
H        2.310977    1.566735   -1.568971
C        3.922862    0.396345    1.339157
H        4.496459   -0.390358    0.842121
H        4.614498    1.192936    1.649396
H        3.476973   -0.016211    2.249446

26
Pd-G-c_171, G=-707.521821 a.u.
C        2.989810   -1.647363   -0.203559
C        1.731027   -1.117156   -0.054346
C        1.496876    0.247410    0.008897
C        2.583987    1.164425   -0.085895
C        3.885917    0.641826   -0.239760
C        4.072689   -0.735273   -0.296341
H        4.743024    1.306405   -0.313648
H        5.075006   -1.136925   -0.415079
C        0.609658    2.232400    0.158121
H       -0.173536    2.974633    0.269338
N        0.297809    0.892509    0.160789
C        1.969659    2.454277    0.014441
H        2.462069    3.417693   -0.009487
H        3.142712   -2.720090   -0.248680
F        0.588798   -1.933267    0.044565
Pd      -1.271437   -0.526281    0.250745
C       -2.836582    0.822965   -0.467879
C       -2.873978    0.715599    0.928884
H       -2.234592    1.622903   -0.896046
H       -2.338014   -1.672195    0.319172
H       -3.646077    0.123446    1.411491
H       -2.365321    1.446797    1.551106
C       -3.838869    0.194804   -1.395874
H       -4.387438   -0.619206   -0.915086
H       -4.557519    0.964389   -1.713255
H       -3.359245   -0.190575   -2.300830

34
Pd-G-c_172, G=-742.205928 a.u.
C       -2.649817    1.744054    0.158450
C       -1.496068    0.971693    0.056914
C       -1.631271   -0.413947    0.025082
C       -2.893573   -1.071243    0.091469
C       -4.046811   -0.271651    0.193943
C       -3.913030    1.114368    0.225256
H       -2.594154    2.829155    0.186359
H       -5.034364   -0.723757    0.248296
H       -4.801269    1.735865    0.303422
C       -1.211272   -2.570568   -0.067412
H       -0.603883   -3.463439   -0.136078
C        0.046233    2.346514   -1.223825
H        1.084690    2.688257   -1.287023
H       -0.192528    1.755177   -2.110355
H       -0.607101    3.229988   -1.199502
N       -0.613849   -1.329529   -0.069209
N       -0.125019    1.504686   -0.018792
C        0.199511    2.280768    1.198741
H        1.231577    2.641342    1.140790
H       -0.462178    3.150497    1.314478
H        0.091314    1.636240    2.073736
C       -2.586743   -2.470319    0.029301
H       -3.286224   -3.295796    0.053566
Pd       1.205948   -0.473098   -0.200563
C        3.219142    0.377685    0.371897
C        3.112175    0.329028   -1.005085
H        2.943403    1.304504    0.873570
H        1.844426   -1.869591   -0.332150
H        3.587600   -0.465515   -1.573200
H        2.801168    1.199975   -1.575354
C        4.017911   -0.588474    1.207549
H        4.258721   -1.498876    0.651787
H        4.959111   -0.112396    1.518073
H        3.479836   -0.872671    2.117803

28
Pd-G-c_173, G=-721.629387 a.u.
C       -3.869648   -1.448598    0.188310
C       -2.561402   -1.870041    0.098332
C       -1.357568   -1.099587    0.004983
C       -4.437062   -0.147588    0.216286
C       -1.343095    0.327805   -0.008786
C       -3.790198    1.067788    0.157331
C       -2.401721    1.300996    0.055924
H       -4.599382   -2.254850    0.248090
H       -2.381052   -2.941960    0.094890
H       -5.521280   -0.115340    0.293329
H       -4.417404    1.957533    0.192108
C       -0.388974    2.296882   -0.101917
H        0.425910    3.008398   -0.171740
C       -1.747729    2.560797   -0.006686
H       -2.223475    3.532809    0.015304
O       -0.239373   -1.746574   -0.069294
N       -0.139897    0.957463   -0.103326
Pd       1.440226   -0.518261   -0.211577
C        3.136916    0.778836    0.399351
C        3.134237    0.629043   -0.980167
H        2.605155    1.631225    0.820529
H        2.400400   -1.738618   -0.280746
H        3.832952   -0.046271   -1.465198
H        2.652433    1.363419   -1.619768
C        4.096732    0.091808    1.333718
H        4.581051   -0.765077    0.857880
H        4.873754    0.805160    1.644372
H        3.591885   -0.254930    2.241079

30
Pd-G-c_174, G=-722.781235 a.u.
C        2.992920    1.350630    0.181396
C        1.697682    0.881319    0.051102
C        1.453655   -0.490688    0.000533
C        2.504375   -1.444362    0.081095
C        3.826111   -0.965424    0.214168
C        4.048895    0.404336    0.261996
H        4.664571   -1.654535    0.278557
H        5.063770    0.779198    0.364549
C        0.491194   -2.444199   -0.129912
H       -0.319837   -3.158246   -0.225890
N        0.230713   -1.094066   -0.129374
O        0.529650    1.663446   -0.041631
C        1.845502   -2.712880   -0.006472
H        2.304456   -3.692928    0.014029
C        0.660685    3.087091    0.009270
H       -0.346619    3.490855   -0.076106
H        1.110951    3.388667    0.961128
H        1.280616    3.436808   -0.823148
H        3.216765    2.410847    0.223247
Pd      -1.273213    0.388653   -0.222661
C       -2.900737   -0.937056    0.414769
C       -2.894694   -0.805263   -0.975867
H       -2.335252   -1.760851    0.847146
H       -2.291532    1.586051   -0.291652
H       -3.629220   -0.176581   -1.470735
H       -2.384726   -1.535568   -1.597653
C       -3.908697   -0.292207    1.326529
H       -4.418985    0.544647    0.842381
H       -4.659733   -1.041710    1.615629
H       -3.440982    0.068403    2.247948

30
Pd-G-c_175, G=-722.761874 a.u.
C        2.984165   -0.765510   -0.141538
C        1.697782   -0.264457   -0.010961
C        1.280494    1.077982   -0.001272
C        2.370815    1.972207   -0.161560
C        3.693255    1.506569   -0.298092
C        4.040425    0.156481   -0.292908
H        2.187309    3.041281   -0.173988
H        4.480493    2.248251   -0.414172
H        5.070398   -0.165925   -0.403593
C       -0.436384    2.739668    0.144810
H       -1.518100    2.829178    0.296183
H        0.047658    3.322926    0.946908
H       -0.196401    3.243163   -0.808706
C        1.519607   -2.481393    0.069784
H        0.942271   -3.387574    0.160011
N       -0.044807    1.349796    0.164692
O        0.782212   -1.302883    0.118425
C        2.836008   -2.209371   -0.084254
H        3.622635   -2.948897   -0.151756
Pd      -1.233601   -0.416776    0.269702
C       -3.067752    0.471816   -0.536975
C       -3.097392    0.456394    0.861680
H       -2.678319    1.363304   -1.025245
H       -2.008675   -1.783755    0.395630
H       -3.707963   -0.271681    1.387767
H       -2.795317    1.330314    1.431819
C       -3.879828   -0.441607   -1.415056
H       -4.221711   -1.328001   -0.874566
H       -4.759836    0.106088   -1.783189
H       -3.309991   -0.765164   -2.291573

34
Pd-G-c_176, G=-1028.844889 a.u.
C       -2.909259    1.523368    0.191649
C       -1.682970    0.862935    0.071392
C       -1.691444   -0.538600    0.022135
C       -2.896066   -1.303720    0.089792
C       -4.110856   -0.608538    0.210372
C       -4.107561    0.786124    0.259505
H       -2.949950    2.609707    0.233334
H       -5.053012   -1.149405    0.266071
H       -5.050064    1.319570    0.352541
C       -1.105592   -2.658577   -0.096014
H       -0.428094   -3.497591   -0.178419
C       -0.055605    2.761623   -1.460769
H        0.906369    3.279078   -1.546444
H       -0.235216    2.203606   -2.384150
H       -0.848607    3.507282   -1.339264
N       -0.603624   -1.373346   -0.090075
C        0.151525    2.714514    1.416045
H        1.113522    3.237594    1.376471
H       -0.652472    3.458022    1.437140
H        0.111280    2.126553    2.337463
C       -2.482062   -2.672298    0.010307
H       -3.113750   -3.550836    0.029421
P       -0.019421    1.576818   -0.036578
Pd       1.268237   -0.571737   -0.212956
C        3.320621    0.214524    0.369827
C        3.260677    0.057314   -1.000189
H        3.086152    1.194285    0.783648
H        1.827425   -2.036482   -0.333784
H        3.701896   -0.811094   -1.479670
H        3.016649    0.892880   -1.650023
C        4.004944   -0.738349    1.313149
H        4.187904   -1.707761    0.841699
H        4.969267   -0.313767    1.627981
H        3.410366   -0.902525    2.217969

28
Pd-G-c_177, G=-1044.616784 a.u.
C       -4.101618   -1.121779    0.213049
C       -2.829320   -1.660591    0.136820
C       -1.565031   -1.021585    0.034136
C       -4.539179    0.220831    0.210621
C       -1.387528    0.382566   -0.008079
C       -3.769521    1.364392    0.128502
C       -2.369292    1.456930    0.030736
H       -4.899487   -1.858982    0.285851
H       -2.780097   -2.746546    0.157569
H       -5.614658    0.365237    0.281013
H       -4.303148    2.313608    0.140142
C       -0.286164    2.274464   -0.134569
H        0.583909    2.915868   -0.214405
C       -1.617629    2.654191   -0.053464
H       -2.012303    3.661802   -0.054247
N       -0.141931    0.921639   -0.106832
S       -0.173632   -2.076645   -0.041846
Pd       1.517318   -0.462599   -0.198697
C        3.164731    1.007125    0.402311
C        3.143102    0.882853   -0.970277
H        2.567253    1.796631    0.856865
H        2.559521   -1.620396   -0.265296
H        3.864858    0.255040   -1.484437
H        2.577449    1.574037   -1.588729
C        4.175882    0.358560    1.309184
H        4.717663   -0.443187    0.800099
H        4.902286    1.112251    1.646067
H        3.701160   -0.058710    2.203102

30
Pd-G-c_178, G=-1045.785388 a.u.
C       -3.168038   -1.182187   -0.127281
C       -1.831073   -0.794385   -0.152219
C       -1.498651    0.556556   -0.007349
C       -2.506008    1.555317    0.182463
C       -3.849977    1.144515    0.225073
C       -4.165956   -0.205037    0.073169
H       -4.645738    1.872021    0.368345
H       -5.206181   -0.518334    0.099237
C       -0.447127    2.463084    0.138135
H        0.399574    3.141292    0.147208
N       -0.249466    1.112174   -0.034003
C       -1.786027    2.787751    0.276450
H       -2.196066    3.778829    0.421206
H       -3.445099   -2.224097   -0.263051
S       -0.463505   -1.929517   -0.434633
C       -0.344312   -2.803450    1.182064
H        0.543282   -3.438865    1.144354
H       -0.262149   -2.083583    1.997176
H       -1.237529   -3.419149    1.308258
Pd       1.314736   -0.300785   -0.336662
C        2.938059    1.090572    0.437697
C        2.943189    1.093274   -0.942839
H        2.315386    1.822154    0.949618
H        2.362175   -1.452184   -0.555233
H        3.687199    0.528966   -1.497325
H        2.369979    1.828224   -1.500809
C        3.944894    0.373662    1.295144
H        4.499664   -0.377768    0.726764
H        4.659469    1.104321    1.700561
H        3.466696   -0.116670    2.149250

34
Pd-G-c_179, G=-762.444704 a.u.
C       -2.988153   -0.966977    0.042933
C       -1.720560   -0.379940    0.071554
C       -1.460691    0.981319    0.046943
C       -2.588839    1.806068   -0.000675
C       -3.883726    1.256061   -0.030620
C       -4.104556   -0.120132   -0.008951
H       -2.476191    2.885354   -0.016210
H       -4.732889    1.930599   -0.072417
H       -5.112478   -0.520941   -0.035210
C        0.199311    2.050201    1.439862
H        1.241915    2.374285    1.487626
H       -0.445595    2.919135    1.619957
H        0.016578    1.306381    2.218374
C       -1.420814   -2.590431    0.107600
H       -0.781438   -3.458077    0.139279
N       -0.072249    1.447990    0.102296
C        0.210190    2.437239   -0.971085
H       -0.384176    3.350738   -0.850066
H        1.267092    2.714326   -0.930065
H       -0.012857    1.993422   -1.943543
O       -0.745669   -1.359597    0.117283
C       -2.755043   -2.398553    0.068433
H       -3.501100   -3.181066    0.059452
Pd       1.239282   -0.481194   -0.180753
C        3.286929    0.372479    0.165145
C        3.053208    0.180623   -1.194509
H        3.044399    1.348669    0.585009
H        1.953438   -1.831159   -0.340997
H        3.503319   -0.657674   -1.719009
H        2.693643    0.994655   -1.818859
C        4.166586   -0.494596    1.019807
H        4.374135   -1.461064    0.553940
H        5.120361    0.029377    1.173575
H        3.732893   -0.661364    2.010843

28
Pd-G-c_180, G=-741.858666 a.u.
C       -3.828617   -1.653952    0.152210
C       -2.490591   -1.950414    0.064266
C       -1.349232   -1.077201   -0.007855
C       -4.514757   -0.403849    0.199598
C       -1.513323    0.344929    0.008101
C       -3.989038    0.861666    0.168378
C       -2.611730    1.205302    0.080539
H       -4.481818   -2.522533    0.192152
H       -2.210190   -3.000050    0.042698
H       -5.596727   -0.474182    0.269160
H       -4.684076    1.695746    0.214556
C       -0.725477    2.419541   -0.039659
H        0.085049    3.130296   -0.092394
C       -2.069401    2.540696    0.047601
H       -2.631827    3.463164    0.085008
O       -0.190819   -1.604917   -0.084845
O       -0.359783    1.094729   -0.064860
Pd       1.536604   -0.427619   -0.221919
C        3.381983    0.705911    0.419703
C        3.317020    0.611736   -0.963872
H        2.926400    1.578138    0.892015
H        2.410475   -1.652567   -0.321687
H        3.944126   -0.094744   -1.501638
H        2.885836    1.413356   -1.560031
C        4.298970   -0.094908    1.300405
H        4.722032   -0.958412    0.780728
H        5.125038    0.554737    1.621076
H        3.791857   -0.437712    2.207795

26
Pd-G-c_181, G=-703.382084 a.u.
C       -1.009429    2.385241   -0.050662
C       -2.359093    2.374425    0.052037
C       -2.776544    0.986382    0.101640
C       -1.595049    0.250716    0.022126
C       -3.991633    0.285403    0.200751
C       -1.470635   -1.145549    0.029405
C       -2.706798   -1.814603    0.128411
C       -3.920519   -1.107876    0.211409
H       -4.943351    0.802902    0.265132
H       -0.277645    3.175681   -0.118199
H       -2.992976    3.250239    0.087878
H       -4.841633   -1.680748    0.286642
O       -0.496441    1.097447   -0.072546
O       -0.297871   -1.765282   -0.045840
H       -2.699269   -2.900275    0.140541
Pd       1.269424   -0.481476   -0.206595
C        2.977886    0.831214    0.377594
C        2.919415    0.726165   -1.003917
H        2.449788    1.661297    0.848450
H        2.185326   -1.689355   -0.292605
H        3.604177    0.076619   -1.542346
H        2.403146    1.473420   -1.601659
C        3.985552    0.132517    1.252078
H        4.469252   -0.697614    0.729645
H        4.762035    0.848743    1.555950
H        3.523237   -0.254515    2.165795

26
Pd-G-c_182, G=-1088.132546 a.u.
C        1.226133    2.408860   -0.060333
C        2.567897    2.359488    0.043205
C        2.949410    0.961590    0.102016
C        1.751110    0.243330    0.025256
C        4.153235    0.250213    0.209690
C        1.695523   -1.139249    0.050143
C        2.886852   -1.846742    0.156796
C        4.102500   -1.141978    0.235319
H        5.103317    0.770280    0.271554
H        0.501037    3.203331   -0.133420
H        3.227574    3.215573    0.075456
H        5.023082   -1.710366    0.317808
O        0.679740    1.110425   -0.074264
H        2.876031   -2.930972    0.178258
Cl       0.128368   -1.957642   -0.055517
Pd      -1.362496    0.266124   -0.232068
C       -3.359165   -0.554713    0.427032
C       -3.280939   -0.441623   -0.961995
H       -3.037801   -1.495293    0.877109
H       -2.064051    1.607946   -0.334925
H       -3.804774    0.358764   -1.478467
H       -2.984904   -1.291681   -1.573427
C       -4.142698    0.355504    1.324894
H       -4.425925    1.288690    0.831581
H       -5.059780   -0.172564    1.622604
H       -3.598313    0.583030    2.246741

26
Pd-G-c_183, G=-727.766023 a.u.
C        1.393001    2.347589    0.002847
C        2.722893    2.153351    0.109611
C        2.959589    0.720977    0.128130
C        1.692636    0.144904    0.026054
C        4.071699   -0.132393    0.217145
C        1.485251   -1.219385    0.008826
C        2.567684   -2.072294    0.095169
C        3.857419   -1.509893    0.199136
H        5.076704    0.267586    0.298085
H        0.756914    3.216671   -0.048877
H        3.465974    2.936601    0.169321
H        4.706563   -2.181805    0.266624
O        0.712959    1.114717   -0.051782
H        2.418798   -3.146405    0.081980
F        0.183762   -1.673763   -0.096902
Pd      -1.321774    0.236677   -0.235324
C       -3.233033   -0.750695    0.409405
C       -3.165650   -0.613204   -0.979103
H       -2.822023   -1.663229    0.845873
H       -2.104294    1.523098   -0.314790
H       -3.760190    0.142019   -1.487416
H       -2.792626   -1.426346   -1.599648
C       -4.099558    0.068927    1.318171
H       -4.468426    0.978877    0.838232
H       -4.964071   -0.546953    1.604136
H       -3.580824    0.331560    2.245434

30
Pd-G-c_184, G=-743.029411 a.u.
C       -1.371805   -2.507893   -0.071671
C       -2.703022   -2.334071    0.054057
C       -2.955836   -0.906364    0.118307
C       -1.702374   -0.306548    0.021803
C       -4.082021   -0.075719    0.243432
C       -1.473311    1.062820    0.039862
C       -2.593624    1.879858    0.163730
C       -3.876642    1.299937    0.263181
H       -5.081025   -0.490561    0.321909
H       -0.725213   -3.366522   -0.156377
H       -3.436447   -3.127356    0.097187
H       -4.729696    1.963949    0.358455
O       -0.712376   -1.266833   -0.095634
O       -0.149766    1.467852   -0.067645
H       -2.497672    2.958894    0.185258
C        0.110335    2.884491   -0.103891
H       -0.398291    3.338521   -0.958972
H       -0.215931    3.351758    0.829577
H        1.188856    2.993998   -0.215457
Pd       1.292875   -0.376026   -0.237793
C        3.235753    0.497865    0.465777
C        3.169751    0.456043   -0.927641
H        2.870115    1.396556    0.965154
H        2.054851   -1.679320   -0.363299
H        3.732565   -0.289818   -1.483069
H        2.838413    1.321642   -1.497818
C        4.066156   -0.416202    1.318724
H        4.396803   -1.305962    0.777088
H        4.955244    0.140194    1.647428
H        3.532140   -0.722214    2.223631

32
Pd-G-c_185, G=-1047.869074 a.u.
C       -4.067679    1.115397    0.328650
C       -2.772647    1.552037    0.143263
C       -1.569640    0.830435   -0.137312
C       -4.628658   -0.191995    0.283329
C       -1.578658   -0.590496   -0.172051
C       -3.980035   -1.384235    0.088142
C       -2.583304   -1.570453   -0.099107
H       -4.786903    1.906011    0.529798
H       -2.650905    2.628283    0.211954
H       -5.703987   -0.243506    0.430216
H       -4.581011   -2.289773    0.096327
C       -0.600606   -2.585957   -0.350710
H        0.272399   -3.209156   -0.469784
C       -1.921952   -2.841845   -0.226248
H       -2.393828   -3.814354   -0.219062
O       -0.365476   -1.232739   -0.316309
P       -0.069802    1.678648   -0.612239
C       -0.201136    3.400698    0.068834
H        0.766036    3.878862   -0.109097
H       -0.959521    3.982069   -0.464395
H       -0.404403    3.418206    1.143623
Pd       1.589415    0.230647    0.116254
C        3.552970   -1.143586    0.000743
C        3.097261   -1.054064    1.290974
H        3.175697   -1.955643   -0.623806
H        2.414651    1.472553    0.430755
H        3.561218   -0.377128    2.003607
H        2.430180   -1.806533    1.706199
C        4.702189   -0.364827   -0.571919
H        5.009732    0.453002    0.085279
H        5.557926   -1.040621   -0.705596
H        4.461840    0.043510   -1.559156

34
Pd-G-c_186, G=-1049.110504 a.u.
C        2.605161   -1.744424    0.075340
C        1.597144   -0.773639    0.018546
C        1.808044    0.601597    0.078479
C        3.147291    1.002610    0.207592
C        4.185026    0.058105    0.269388
C        3.932818   -1.312291    0.204619
H        3.394623    2.059017    0.260812
H        5.207501    0.408097    0.369360
H        4.748756   -2.026431    0.253094
C        0.641447    2.835235   -1.445825
H       -0.188935    3.544261   -1.514408
H        1.577861    3.389310   -1.324143
H        0.684442    2.254338   -2.370809
C        0.610689   -2.758202   -0.132379
H       -0.265505   -3.379432   -0.232769
C        0.403807    2.786929    1.468414
H        1.344560    3.344944    1.516796
H       -0.430149    3.493772    1.425821
H        0.301241    2.175950    2.368969
O        0.362959   -1.383699   -0.108075
C        1.929937   -3.021100   -0.025380
H        2.381087   -4.003503   -0.019104
P        0.363260    1.710403   -0.019987
Pd      -1.389189    0.204323   -0.204449
C       -3.241077   -1.261382    0.333071
C       -3.180365   -1.045253   -1.016124
H       -2.673730   -2.096684    0.747437
H       -2.287480    1.438178   -0.247675
H       -3.838724   -0.327901   -1.499229
H       -2.629386   -1.716405   -1.671404
C       -4.184442   -0.580008    1.281108
H       -4.689445    0.271097    0.816514
H       -4.947614   -1.302428    1.601134
H       -3.671874   -0.240522    2.187590

28
Pd-G-c_187, G=-1064.838527 a.u.
C       -4.101026   -1.282879    0.183851
C       -2.800582   -1.735343    0.112200
C       -1.562111   -1.023545    0.026453
C       -4.629157    0.035934    0.195223
C       -1.537942    0.393547    0.006227
C       -3.942131    1.223107    0.136429
C       -2.535659    1.386036    0.050998
H       -4.848814   -2.070215    0.240218
H       -2.681327   -2.815549    0.120220
H       -5.711614    0.105613    0.258215
H       -4.523714    2.140888    0.156595
C       -0.530210    2.378911   -0.083478
H        0.354801    2.993239   -0.147041
C       -1.851533    2.650503   -0.008743
H       -2.310313    3.629232    0.003466
O       -0.313815    1.022106   -0.075515
S       -0.140531   -1.994135   -0.045696
Pd       1.588585   -0.404023   -0.200912
C        3.386196    0.951174    0.400908
C        3.301775    0.844549   -0.970711
H        2.856712    1.773936    0.884946
H        2.553079   -1.569826   -0.289097
H        3.959326    0.176434   -1.520644
H        2.774734    1.589557   -1.562877
C        4.365644    0.215558    1.270845
H        4.850193   -0.607395    0.738935
H        5.142285    0.920280    1.598245
H        3.889184   -0.177138    2.174840

26
Pd-G-c_188, G=-1026.364457 a.u.
C        1.332293    2.390822   -0.046755
C        2.672597    2.265216    0.066254
C        2.972221    0.846937    0.114672
C        1.739404    0.197478    0.022933
C        4.126912    0.056026    0.225007
C        1.512987   -1.175797    0.028050
C        2.691474   -1.935199    0.140947
C        3.956375   -1.328504    0.235308
H        5.113436    0.502563    0.299808
H        0.656066    3.227564   -0.117350
H        3.378017    3.083811    0.111175
H        4.830786   -1.968542    0.319711
O        0.721105    1.140616   -0.076791
H        2.613396   -3.018124    0.153751
S       -0.115685   -1.847365   -0.101229
Pd      -1.304757    0.314111   -0.227300
C       -3.211253   -0.592776    0.420318
C       -3.187771   -0.435536   -0.966670
H       -2.877331   -1.544928    0.828223
H       -2.016527    1.728035   -0.312242
H       -3.740565    0.372361   -1.436920
H       -2.890038   -1.258607   -1.609750
C       -3.996078    0.278036    1.362510
H       -4.272889    1.230573    0.902934
H       -4.914016   -0.252167    1.655397
H       -3.434358    0.481046    2.279601

30
Pd-G-c_189, G=-1066.022168 a.u.
C       -1.282101   -2.498135    0.431420
C       -2.626305   -2.429214    0.367029
C       -2.976056   -1.044160    0.118524
C       -1.763582   -0.350826    0.053076
C       -4.163348   -0.318552   -0.059178
C       -1.643208    1.012468   -0.182824
C       -2.838433    1.714954   -0.372153
C       -4.076054    1.051909   -0.301759
H       -5.128985   -0.811952   -0.016916
H       -0.571991   -3.293057    0.593615
H       -3.304803   -3.263168    0.481980
H       -4.984646    1.626168   -0.451334
O       -0.709949   -1.227153    0.247783
H       -2.806769    2.779566   -0.582111
S       -0.026249    1.783689   -0.276691
C        0.128643    2.529124    1.402328
H        1.106024    3.016475    1.444416
H       -0.652505    3.281461    1.525664
H        0.051534    1.767051    2.179253
Pd       1.309273   -0.441782   -0.202984
C        3.387063    0.410121    0.003146
C        3.124863    0.035010   -1.313102
H        3.164682    1.439161    0.286384
H        1.978745   -1.827645   -0.163655
H        3.552670   -0.876781   -1.720857
H        2.761661    0.761907   -2.035747
C        4.261358   -0.350115    0.957222
H        4.441078   -1.376353    0.627293
H        5.227927    0.168995    1.023786
H        3.841358   -0.367163    1.967891

32
Pd-G-c_190, G=-757.472501 a.u.
C       -1.562692    2.714012    0.218512
C       -0.428076    3.448313    0.157062
C        0.203488    1.278523   -0.031436
H       -0.280372    4.516405    0.205932
N        0.631615    2.555602    0.001957
N       -1.164384    1.382328    0.100844
C        2.026653    2.984401   -0.096505
H        2.111585    3.785222   -0.834953
H        2.381430    3.345113    0.873155
H        2.633350    2.139739   -0.417705
H       -2.588011    3.026353    0.327077
C       -1.987329    0.234055    0.082627
C       -3.372091    0.299567    0.217931
N       -1.332448   -0.933997   -0.078276
C       -4.097264   -0.889591    0.181349
H       -3.877351    1.248363    0.348971
C       -2.042104   -2.079957   -0.112565
C       -3.425794   -2.100111    0.012798
H       -5.177490   -0.864921    0.284003
H       -1.466035   -2.986239   -0.244732
H       -3.956893   -3.044465   -0.021271
Pd       0.782154   -0.792542   -0.236477
C        2.985712   -0.742492    0.400448
C        2.885048   -0.820974   -0.975063
H        3.047152    0.243597    0.858472
H        0.944716   -2.349209   -0.390256
H        3.042965   -1.765423   -1.486721
H        2.917277    0.070424   -1.595773
C        3.324213   -1.892875    1.304709
H        3.223496   -2.855487    0.797675
H        4.364731   -1.779773    1.640309
H        2.698289   -1.897534    2.202875

34
Pd-G-c_191, G=-833.685765 a.u.
C       -2.008309    1.976212    0.120385
C       -1.165964    3.056386    0.076537
C        0.166113    1.207949   -0.071524
H       -1.375495    4.114049    0.115517
N        0.127830    2.560430   -0.041056
N       -1.156979    0.864169    0.026422
C        1.305214    3.426421   -0.112981
H        1.165434    4.172183   -0.899301
H        1.459950    3.931239    0.844602
H        2.174569    2.815030   -0.349554
C       -1.624247   -0.441102    0.017932
C       -3.009548   -0.663521    0.119328
N       -0.696302   -1.406702   -0.091758
C       -3.417687   -2.009469    0.104095
C       -1.115505   -2.685055   -0.105059
C       -2.468245   -3.018980   -0.008082
H       -4.474078   -2.250693    0.179008
H       -0.344497   -3.439347   -0.195965
H       -2.761000   -4.062772   -0.022680
C       -3.898759    0.477148    0.226035
H       -4.964932    0.290739    0.304590
C       -3.419988    1.749572    0.225206
H       -4.084313    2.603106    0.301654
Pd       1.305937   -0.651302   -0.224495
C        3.389676    0.039343    0.425007
C        3.329855   -0.084949   -0.950262
H        3.156397    1.007876    0.865034
H        1.893986   -2.100409   -0.338699
H        3.761071   -0.949874   -1.445223
H        3.107785    0.769526   -1.583701
C        4.041222   -0.947920    1.350455
H        4.228393   -1.906520    0.860436
H        5.001676   -0.532103    1.686209
H        3.437159   -1.119618    2.247146

30
Pd-G-c_192, G=-718.949129 a.u.
C       -2.295265    2.173190    0.217055
C       -2.105743   -0.334333    0.093155
C       -3.385800   -0.845422    0.212811
C       -1.368829    3.168114    0.153577
C       -0.256572    1.195816   -0.026483
H       -1.480266    4.240548    0.198818
N       -0.133379    2.553024   -0.000252
N       -1.598835    0.983771    0.104697
C        1.128148    3.273660   -0.066731
H        1.004432    4.179382   -0.666997
H        1.476066    3.554512    0.933718
H        1.875450    2.637828   -0.541233
C       -1.872655   -2.508892   -0.042844
H       -1.350137   -3.448275   -0.150314
C       -3.226806   -2.257389    0.123048
H       -4.016003   -2.996522    0.174057
H       -3.367983    2.209329    0.319851
H       -4.307964   -0.294450    0.345682
N       -1.180634   -1.324562   -0.061912
Pd       0.766835   -0.725932   -0.223259
C        2.868360   -0.133837    0.359016
C        2.787421   -0.235077   -1.015618
H        2.707817    0.840975    0.816107
H        1.225415   -2.230416   -0.362535
H        3.160507   -1.115657   -1.529242
H        2.600185    0.635666   -1.637619
C        3.494215   -1.167465    1.257377
H        3.606810   -2.127239    0.746358
H        4.487420   -0.821670    1.579614
H        2.894944   -1.326942    2.159754

32
Pd-G-c_193, G=-795.157922 a.u.
C       -2.391281    1.506485    0.123277
C       -1.550948   -0.746913    0.017639
C       -2.822383   -1.307110    0.109095
C       -3.923026   -0.398260    0.213191
C       -3.718081    0.966940    0.219568
C       -1.761478    2.739137    0.087138
C       -0.097738    1.165537   -0.066121
H       -4.939845   -0.775837    0.287297
H       -4.554569    1.652903    0.296497
H       -2.160548    3.740157    0.129394
N       -0.394788    2.496089   -0.027901
N       -1.332410    0.600537    0.026716
C        0.599670    3.556055   -0.085738
H        0.364456    4.252375   -0.896785
H        0.631341    4.108102    0.859593
H        1.575491    3.107654   -0.273228
C       -1.181298   -2.865952   -0.057544
H       -0.597872   -3.773487   -0.124913
C       -2.554846   -2.721671    0.057583
H       -3.276721   -3.526874    0.099208
N       -0.547683   -1.627119   -0.082842
Pd       1.280428   -0.625859   -0.215062
C        3.201436    0.368857    0.398474
C        3.157499    0.257864   -0.979266
H        2.831328    1.286176    0.852913
H        2.010246   -2.007019   -0.317698
H        3.715667   -0.521783   -1.489139
H        2.798849    1.074652   -1.598573
C        4.025049   -0.510213    1.301629
H        4.341527   -1.424942    0.793052
H        4.921256    0.037287    1.628286
H        3.468424   -0.790943    2.201613

29
Pd-G-c_194, G=-701.755930 a.u.
C       -1.177612    1.465787    0.077039
C       -1.603454    2.803949    0.177322
C       -0.447074    3.592193    0.102715
C        0.632142    2.703560   -0.039182
N        0.197006    1.426336   -0.054031
H       -2.622185    3.154658    0.287146
H       -0.388373    4.672371    0.144494
H        1.686688    2.938495   -0.132441
C       -1.894342    0.226905    0.079093
C       -3.299276    0.126406    0.205404
N       -1.151596   -0.921293   -0.052297
C       -3.910923   -1.111962    0.195465
H       -3.880726    1.035968    0.309061
C       -1.759776   -2.124753   -0.061081
C       -3.130992   -2.272545    0.059201
H       -4.990858   -1.185331    0.292581
H       -1.103295   -2.979404   -0.169432
H       -3.575228   -3.261586    0.046960
Pd       0.912384   -0.568476   -0.225852
C        3.028238   -0.087117    0.367478
C        2.941446   -0.183345   -1.008578
H        2.877625    0.890543    0.822623
H        1.267384   -2.094559   -0.349284
H        3.287820   -1.073292   -1.525651
H        2.771177    0.698691   -1.619347
C        3.624553   -1.137442    1.264640
H        3.714239   -2.100896    0.755696
H        4.626010   -0.814706    1.584127
H        3.024629   -1.276193    2.169856

29
Pd-G-c_195, G=-721.992074 a.u.
C       -1.143933   -2.914903   -0.011850
C       -2.486211   -3.007813    0.156460
C       -2.994395   -1.671116    0.227589
C       -1.933126   -0.821245    0.098600
O       -0.779609   -1.583345   -0.050726
H       -0.337122   -3.622088   -0.118479
H       -3.058745   -3.921911    0.223147
H       -4.029324   -1.388808    0.359578
C       -1.763807    0.622281    0.080054
C       -2.866319    1.481800    0.199143
N       -0.503369    1.110230   -0.061214
C       -2.665059    2.855702    0.169401
H       -3.863296    1.070471    0.310656
C       -0.324050    2.442123   -0.092897
C       -1.367468    3.352011    0.018487
H       -3.509109    3.532175    0.260165
H        0.698685    2.785780   -0.214768
H       -1.166492    4.416943   -0.013500
Pd       1.090584   -0.440952   -0.245617
C        2.897289    0.708733    0.421080
C        2.820685    0.647065   -0.970127
H        2.420308    1.552176    0.921262
H        2.058314   -1.630729   -0.382897
H        3.474211   -0.018720   -1.527016
H        2.364368    1.452423   -1.541288
C        3.858433   -0.075612    1.266213
H        4.299520   -0.914807    0.723043
H        4.666369    0.600118    1.580747
H        3.383647   -0.448214    2.179128

31
Pd-G-c_196, G=-798.180362 a.u.
C       -3.973976   -0.785945    0.193949
C       -2.687479   -1.341690    0.099822
C       -1.477151   -0.631986    0.010807
C       -4.332954    0.561839    0.218012
C       -1.181344    0.723307   -0.012391
C       -3.531181    1.713171    0.155711
C       -2.142514    1.819301    0.053599
H       -4.792363   -1.499174    0.254873
H       -5.400055    0.750905    0.295977
H       -4.070615    2.657472    0.191783
O       -0.428786   -1.521300   -0.066926
N        0.080730    1.195425   -0.107834
C       -0.027396    2.565257   -0.107550
H        0.860757    3.180975   -0.179869
C       -0.971538   -2.805463   -0.027871
C       -2.313532   -2.743391    0.071615
H       -2.988148   -3.586771    0.120742
H       -0.252972   -3.608009   -0.082460
C       -1.340580    2.990442   -0.011701
H       -1.691110    4.013083    0.008148
Pd       1.581475   -0.407586   -0.230116
C        3.388443    0.722798    0.440823
C        3.358651    0.594099   -0.950043
H        2.915123    1.601797    0.878156
H        2.508962   -1.638595   -0.316346
H        4.016342   -0.111913   -1.449271
H        2.938464    1.381058   -1.571494
C        4.303206   -0.040061    1.353618
H        4.731644   -0.921339    0.870069
H        5.123396    0.628249    1.652338
H        3.793969   -0.346410    2.272558

27
Pd-G-c_197, G=-683.474545 a.u.
C       -1.934501   -2.377162   -0.002456
C       -3.246991   -2.096703    0.176182
C       -3.382518   -0.668945    0.253381
C       -2.134732   -0.124320    0.116573
O       -1.227016   -1.181335   -0.043804
H       -1.342945   -3.270081   -0.115631
H       -4.044288   -2.823951    0.247254
H       -4.297755   -0.112601    0.393929
C       -1.539606    1.180898    0.094356
C       -2.107791    2.454693    0.204560
N       -0.170401    1.294128   -0.066552
C       -1.043469    3.374144    0.106744
H       -3.158780    2.679889    0.335462
C        0.120718    2.622541   -0.058031
H       -1.110998    4.453935    0.147423
H        1.140253    2.971979   -0.176117
Pd       0.857290   -0.542875   -0.248248
C        2.803786    0.246330    0.405914
C        2.745992    0.182785   -0.986431
H        2.489264    1.172532    0.884387
H        1.503821   -1.972071   -0.384709
H        3.268666   -0.603735   -1.522927
H        2.448992    1.051762   -1.567145
C        3.594742   -0.696265    1.270674
H        3.852814   -1.616790    0.740714
H        4.523715   -0.197450    1.582745
H        3.047040   -0.957368    2.181533

33
Pd-G-s_001, G=-774.651097 a.u.
C       -3.680445   -0.529318    0.169564
C       -3.246331    0.758055    0.245345
C       -1.434112   -0.610026   -0.038221
N       -2.568840   -1.343414   -0.001984
H       -4.681856   -0.927660    0.223237
H       -3.783806    1.683121    0.375975
C       -1.154242    3.051874    0.210478
C        0.085937    3.601843    0.126004
H       -2.126607    3.503826    0.320191
H        0.390532    4.636773    0.155791
N       -0.934707    1.687566    0.116262
N       -1.871977    0.671577    0.113728
N        0.994484    2.560022   -0.020740
C        0.380997    1.352557   -0.027140
C       -2.644853   -2.802410   -0.122832
H       -3.069618   -3.224329    0.791448
H       -3.271356   -3.065775   -0.978506
H       -1.636424   -3.184188   -0.271976
C        2.440375    2.760783   -0.126160
H        2.868252    2.974628    0.857385
H        2.890646    1.857301   -0.534604
H        2.642950    3.595680   -0.800585
Pd       0.572818   -0.818572   -0.216558
C        2.706349   -1.252707   -1.010870
C        2.874317   -1.126498    0.341169
H        2.834963   -0.405996   -1.680151
H        2.647825   -2.231718   -1.476687
H        0.394603   -2.375382   -0.350863
H        3.104042   -0.141856    0.746531
C        2.999802   -2.270238    1.306291
H        2.724486   -3.222706    0.846291
H        4.041682   -2.335646    1.649167
H        2.380588   -2.115496    2.196375

35
Pd-G-s_002, G=-850.856675 a.u.
C       -2.661779   -2.277960    0.091330
C       -2.847156   -0.913306    0.130714
C       -0.584575   -1.359615   -0.058116
N       -1.297319   -2.518086   -0.022254
H       -3.379843   -3.082128    0.133166
C       -2.278216    1.851936    0.114260
C       -1.575223    3.033152    0.058686
H       -1.920522    4.055127    0.086761
N       -1.271852    0.898411    0.033245
N       -1.552451   -0.427411    0.037511
N       -0.226887    2.710074   -0.052689
C       -0.007266    1.362275   -0.070056
C       -0.711985   -3.859922   -0.093186
H       -0.940548   -4.410922    0.822513
H       -1.117243   -4.392730   -0.956881
H        0.366552   -3.753200   -0.199368
C        0.834037    3.715679   -0.126705
H        0.928701    4.236899    0.829919
H        1.770422    3.211520   -0.362162
H        0.605615    4.436998   -0.915070
C       -3.641047    1.386797    0.216660
H       -4.437947    2.118119    0.284508
C       -3.917107    0.051388    0.225874
H       -4.937506   -0.305381    0.301427
Pd       1.272747   -0.503758   -0.202999
C        3.322796    0.183753   -0.995554
C        3.387197    0.416754    0.352728
H        3.004596    0.958159   -1.688389
H        3.785483   -0.696563   -1.431836
H        1.884941   -1.936420   -0.289100
H        3.072093    1.390948    0.724831
C        4.080138   -0.467177    1.350105
H        4.336051   -1.440257    0.922751
H        5.006492    0.023264    1.679803
H        3.467007   -0.623999    2.243959

17
Pd-G-s_003, G=-1242.706298 a.u.
C       -2.712447    0.988997    0.280279
H       -3.524549    1.694670    0.412517
C       -2.921684   -0.320700    0.275370
H       -3.909174   -0.749348    0.402114
Cl      -1.688546   -1.553646    0.072761
Cl      -1.162510    1.775316    0.081597
Pd       0.471568   -0.302364   -0.228194
C        2.315379    0.531259   -1.059842
C        2.484630    0.630194    0.320694
H        1.929038    1.370925   -1.634276
H        2.842599   -0.233253   -1.625138
H        1.256515   -1.588103   -0.403756
H        2.139909    1.543261    0.808897
C        3.368039   -0.252219    1.148974
H        3.668482   -1.160672    0.621041
H        4.272833    0.320119    1.399426
H        2.896689   -0.522426    2.099162

23
Pd-G-s_004, G=-1396.323990 a.u.
C       -3.120727    1.549397    0.093127
C       -1.973310    0.757958    0.054692
C       -2.082049   -0.632484    0.066552
C       -3.332745   -1.245515    0.115675
C       -4.479207   -0.452572    0.154395
C       -4.373279    0.938758    0.143382
H       -3.027854    2.630053    0.082590
H       -3.403535   -2.328004    0.123224
H       -5.452995   -0.929556    0.192129
H       -5.264221    1.557324    0.172467
Cl      -0.670576   -1.716586    0.028984
Cl      -0.414519    1.600780   -0.008351
Pd       1.372050   -0.314854   -0.222097
C        3.165659    0.659406   -1.010824
C        3.266273    0.805600    0.371421
H        2.729152    1.446017   -1.622935
H        3.780511   -0.068871   -1.533614
H        2.269774   -1.533483   -0.340392
H        2.824068    1.696635    0.819967
C        4.188873    0.024972    1.258351
H        4.587950   -0.866029    0.767203
H        5.029824    0.679248    1.529139
H        3.702716   -0.264470    2.195303

17
Pd-G-s_005, G=-521.966561 a.u.
C       -2.702098    0.964692    0.308420
H       -3.435627    1.747578    0.442177
C       -2.928517   -0.337962    0.324953
H       -3.878113   -0.832269    0.473913
F       -1.884537   -1.214518    0.138006
F       -1.429839    1.433713    0.104355
Pd       0.222265   -0.297288   -0.228198
C        1.997709    0.583013   -1.065870
C        2.167055    0.684779    0.322428
H        1.581046    1.413177   -1.634417
H        2.567986   -0.146843   -1.635685
H        1.041604   -1.548132   -0.404816
H        1.783046    1.582304    0.811543
C        3.107035   -0.146772    1.139894
H        3.447895   -1.041056    0.612547
H        3.983845    0.475245    1.371966
H        2.666394   -0.434018    2.099695

23
Pd-G-s_006, G=-675.591745 a.u.
C       -2.925042    1.551826    0.053493
C       -1.819147    0.723283    0.002429
C       -1.949656   -0.655030    0.069482
C       -3.185499   -1.261740    0.189972
C       -4.313111   -0.435329    0.243183
C       -4.184181    0.954537    0.175758
H       -2.798418    2.627748   -0.001614
H       -3.256707   -2.343008    0.239751
H       -5.295228   -0.886138    0.337462
H       -5.066460    1.584263    0.217513
F       -0.550020    1.257082   -0.119137
F       -0.799390   -1.428375    0.012472
Pd       1.213853   -0.345913   -0.236213
C        2.964048    0.653964   -0.988309
C        3.009558    0.833906    0.400947
H        2.521995    1.414251   -1.630381
H        3.639992   -0.046250   -1.473264
H        2.147081   -1.527082   -0.286748
H        2.509995    1.714000    0.810753
C        3.950812    0.131168    1.331201
H        4.409752   -0.751486    0.879078
H        4.748427    0.840075    1.596660
H        3.460346   -0.152240    2.267657

25
Pd-G-s_007, G=-511.614038 a.u.
N       -0.817170    1.623849    0.101485
C       -2.070335    1.422303    0.272481
H       -2.780359    2.240487    0.418701
C       -2.582475    0.037922    0.269892
H       -3.650553   -0.131171    0.423642
N       -1.771300   -0.938451    0.085810
C       -0.296944    2.984129    0.094422
H        0.443460    3.083313    0.895394
H        0.213991    3.161328   -0.857842
H       -1.082600    3.735350    0.231698
C       -2.256024   -2.316185    0.074845
H       -2.005317   -2.765392   -0.890552
H       -1.728108   -2.876895    0.851681
H       -3.336744   -2.367664    0.243281
Pd       0.242068   -0.349645   -0.200302
C        2.219174    0.147804   -1.112768
C        2.426729    0.249881    0.248310
H        1.962002    1.021708   -1.706575
H        2.562417   -0.723637   -1.663224
H        0.736593   -1.792580   -0.394235
H        2.265776    1.221209    0.716988
C        3.127679   -0.770838    1.096568
H        3.242069   -1.727551    0.580953
H        4.127251   -0.387305    1.344651
H        2.607449   -0.935413    2.045771

31
Pd-G-s_008, G=-740.267426 a.u.
C        0.464107    2.567339   -0.071273
C       -0.321314    3.712995    0.028363
C       -1.699393    3.555447    0.153552
C       -2.237491    2.270063    0.171785
C       -1.388984    1.162689    0.067352
N       -0.047688    1.329770   -0.050128
H       -2.351933    4.419094    0.234001
H        1.542407    2.640879   -0.173910
H        0.140597    4.693858    0.006560
H       -3.308802    2.142538    0.264002
C       -1.885948   -0.238511    0.069747
C       -3.239572   -0.563450    0.196876
N       -0.956413   -1.223034   -0.063110
C       -3.637668   -1.898767    0.184230
H       -3.984938    0.214180    0.306014
C       -1.340720   -2.512088   -0.076169
C       -2.673521   -2.893413    0.044256
H       -4.688234   -2.153391    0.282459
H       -0.551363   -3.244150   -0.186507
H       -2.936907   -3.945130    0.028111
Pd       1.041046   -0.581686   -0.226095
C        3.040205    0.020515   -0.981541
C        3.146491    0.068199    0.395455
H        2.796175    0.909197   -1.558782
H        3.456060   -0.812563   -1.541047
H        1.613110   -2.008898   -0.359713
H        2.917880    1.009377    0.896654
C        3.839979   -0.957560    1.245947
H        4.030684   -1.884169    0.699020
H        4.802742   -0.542850    1.575647
H        3.266069   -1.188300    2.149064

33
Pd-G-s_009, G=-816.488816 a.u.
C       -0.713638    3.543352   -0.019829
C       -2.023468    3.120437    0.084481
C       -2.312801    1.736332    0.100794
C       -1.220133    0.838216    0.009568
C        0.307028    2.579268   -0.104257
C       -3.647193    1.218445    0.202583
C       -1.466021   -0.581430    0.014447
C       -2.795140   -1.061414    0.114407
C       -3.878256   -0.124458    0.209765
C       -2.989260   -2.461850    0.113176
H       -3.996292   -2.862223    0.188659
C       -1.899826   -3.303796    0.015125
C       -0.612465   -2.749514   -0.081675
H       -4.472219    1.920927    0.273131
H       -0.459014    4.597343   -0.037648
H       -2.836056    3.838200    0.152631
H        1.345979    2.884516   -0.188743
H       -4.890334   -0.510318    0.286487
H       -2.015900   -4.381917    0.010659
H        0.264212   -3.380152   -0.161301
N       -0.400797   -1.432437   -0.081444
N        0.069042    1.271902   -0.087848
Pd       1.462338   -0.453294   -0.219253
C        3.342660    0.468124   -0.955315
C        3.411504    0.557839    0.422055
H        2.961372    1.291683   -1.554275
H        3.905643   -0.291430   -1.490278
H        2.260872   -1.768700   -0.319118
H        3.015552    1.455256    0.898578
C        4.252193   -0.319309    1.305459
H        4.608309   -1.209630    0.781317
H        5.123874    0.258708    1.642573
H        3.707629   -0.628428    2.203311

31
Pd-G-s_010, G=-665.192206 a.u.
C       -3.114850   -1.198765    0.161612
C       -1.760931   -0.680696    0.041597
C       -4.168221   -0.352060    0.251656
C       -1.582971    0.820107    0.025212
C       -2.770642    1.652685    0.123961
C       -3.996811    1.088734    0.233358
H       -5.173635   -0.752085    0.340526
H       -4.879045    1.716763    0.311223
N       -0.366866    1.269138   -0.077348
N       -0.679851   -1.402164   -0.058619
H       -3.282094   -2.267284    0.178730
H       -2.660857    2.730014    0.116307
C       -0.671509   -2.862182   -0.068313
H       -0.212883   -3.193836   -1.004947
H       -0.030367   -3.204637    0.749504
H       -1.658326   -3.315151    0.031441
C       -0.107586    2.706203   -0.121208
H       -0.387025    3.184634    0.825612
H        0.956862    2.873794   -0.288011
H       -0.661325    3.189801   -0.934268
Pd       1.120719   -0.346701   -0.214279
C        2.972261    0.660179   -0.963139
C        3.045662    0.772531    0.409640
H        2.542808    1.453911   -1.570003
H        3.564064   -0.081670   -1.491844
H        1.985685   -1.623713   -0.323087
H        2.603976    1.652941    0.877517
C        3.921192   -0.060166    1.300559
H        4.318651   -0.937334    0.784165
H        4.764787    0.559326    1.635748
H        3.389126   -0.385490    2.200379

29
Pd-G-s_011, G=-738.979611 a.u.
C       -2.748857   -1.274269    0.120923
C       -1.457578   -0.627298    0.025356
C       -3.854785   -0.482231    0.199904
C       -1.344409    0.792352    0.014729
C       -2.534267    1.618499    0.098043
C       -3.744643    1.002145    0.188571
C       -1.990699    2.984509    0.051382
H       -2.552157    3.907702    0.088136
C       -0.642179    2.851616   -0.048026
H       -4.853381   -0.904347    0.272042
H       -4.670204    1.567282    0.254269
H        0.110911    3.624762   -0.109096
N       -0.235644    1.472923   -0.069424
C       -1.061449   -2.783101   -0.009394
H       -0.423480   -3.653293   -0.060090
N       -0.469114   -1.476459   -0.051061
C       -2.413745   -2.705369    0.093399
H       -3.106097   -3.534053    0.144414
Pd       1.365079   -0.386027   -0.216177
C        3.187593    0.594850   -1.004749
C        3.262240    0.755555    0.366696
H        2.742032    1.362520   -1.633196
H        3.796457   -0.150319   -1.509861
H        2.175327   -1.671029   -0.303393
H        2.802116    1.644144    0.800378
C        4.160616   -0.025974    1.280963
H        4.565999   -0.918920    0.798088
H        4.999604    0.618865    1.577593
H        3.645510   -0.319009    2.201450

31
Pd-G-s_012, G=-777.953859 a.u.
C       -3.864454   -0.914759    0.181569
C       -2.563843   -1.422021    0.090180
C       -1.353771   -0.645389    0.002843
C       -4.293603    0.418276    0.208355
C       -1.178808    0.743349   -0.010622
C       -3.557533    1.609603    0.152615
C       -2.174216    1.788959    0.055322
H       -4.656459   -1.660579    0.239363
H       -5.370851    0.549962    0.283931
H       -4.148969    2.523824    0.190698
C       -0.089747    2.629818   -0.095122
H        0.776696    3.278379   -0.160549
C       -1.417339    3.002161   -0.003074
H       -1.811138    4.009709    0.020246
N        0.067485    1.263515   -0.099640
C       -2.121687   -2.785945    0.060022
H       -2.749550   -3.665872    0.105539
C       -0.746831   -2.757279   -0.038646
H       -0.054428   -3.586966   -0.088385
N       -0.273919   -1.463867   -0.073493
Pd       1.506075   -0.415103   -0.208023
C        3.296169    0.622448   -0.981475
C        3.317762    0.769749    0.392724
H        2.852887    1.382646   -1.618539
H        3.934510   -0.106765   -1.471963
H        2.337226   -1.725220   -0.278402
H        2.841104    1.651033    0.820133
C        4.220665    0.005226    1.323445
H        4.640561   -0.881602    0.840744
H        5.048927    0.654114    1.642718
H        3.688510   -0.310630    2.226621

33
Pd-G-s_013, G=-704.084600 a.u.
C        4.061962    0.939443    0.362773
C        2.748758    1.386314    0.235416
C        1.521610    0.711084    0.002012
C        4.586372   -0.346005    0.276729
C        1.371792   -0.773186   -0.022548
C        3.841506   -1.508350    0.071420
C        2.469826   -1.683545   -0.048789
H        4.786416    1.732402    0.544955
H        5.663055   -0.454726    0.377192
H        4.417887   -2.430774    0.008813
N        0.113132   -1.207026   -0.060410
N        0.387905    1.402704   -0.185534
C        0.423805    2.860090   -0.241949
H        0.683964    3.303344    0.731830
H        1.155494    3.216086   -0.981513
H       -0.559851    3.224684   -0.527564
H        2.651056    2.460128    0.337756
H        2.179820   -2.718283   -0.188191
C       -0.160128   -2.631158   -0.085509
H        0.223962   -3.118018   -0.995732
H        0.272901   -3.155303    0.779914
H       -1.240348   -2.794525   -0.062149
Pd      -1.353081    0.335379   -0.216885
C       -3.135475   -0.793889   -0.873168
C       -3.161087   -0.773784    0.510566
H       -2.705048   -1.630834   -1.415944
H       -3.771382   -0.127872   -1.448754
H       -2.264822    1.606024   -0.341398
H       -2.697782   -1.602201    1.045215
C       -4.082831    0.082506    1.338835
H       -4.506898    0.902130    0.752856
H       -4.907437   -0.535445    1.723435
H       -3.563189    0.508893    2.202899

33
Pd-G-s_014, G=-591.350928 a.u.
C       -1.885314    1.465653    0.290942
H       -2.505657    2.350000    0.443622
C       -2.439296    0.258475    0.272296
H       -3.513805    0.136023    0.407757
N       -0.464535    1.700097    0.123371
N       -1.686552   -0.969048    0.075645
C       -0.254119    2.582775   -1.057831
H       -0.775320    3.541891   -0.932138
H        0.814700    2.780241   -1.170672
H       -0.627850    2.087346   -1.956049
C       -2.219131   -1.677783   -1.131755
H       -1.668862   -2.609657   -1.266706
H       -3.286472   -1.898448   -0.998690
H       -2.086900   -1.046572   -2.011668
C        0.055206    2.371973    1.347277
H        1.114817    2.599606    1.210600
H       -0.480155    3.312399    1.537677
H       -0.065796    1.710898    2.207644
C       -1.855765   -1.845435    1.277985
H       -2.918672   -2.073649    1.432332
H       -1.304142   -2.773012    1.119907
H       -1.464656   -1.334020    2.158705
Pd       0.381295   -0.407686   -0.207195
C        2.358788   -0.054315   -1.186095
C        2.620552   -0.002974    0.168197
H        2.171770    0.852636   -1.755016
H        2.596946   -0.942103   -1.765080
H        0.763892   -1.887833   -0.419472
H        2.579851    0.969362    0.658231
C        3.259900   -1.102388    0.967773
H        3.260092   -2.054538    0.431399
H        4.301276   -0.820611    1.176451
H        2.768073   -1.239614    1.936303

39
Pd-G-s_015, G=-744.955512 a.u.
C       -3.100756   -1.078062    0.065262
C       -1.797169   -0.564155    0.041087
C       -1.603337    0.823820    0.026169
C       -2.721200    1.669725    0.026648
C       -4.012876    1.152472    0.038427
C       -4.203586   -0.229438    0.061213
H       -3.261843   -2.150615    0.085282
H       -2.584018    2.746010    0.020333
H       -4.864027    1.825926    0.034135
H       -5.205040   -0.647567    0.075508
C       -0.016988    2.076796    1.355780
H        0.995269    2.485880    1.378383
H       -0.727501    2.898272    1.509287
H       -0.130605    1.355987    2.168106
C       -0.596855   -2.253292    1.332723
H        0.278459   -2.903985    1.324554
H       -0.520833   -1.551983    2.165417
H       -1.500625   -2.860777    1.458723
N       -0.247795    1.396005    0.049222
N       -0.648084   -1.491583    0.043407
C       -0.742448   -2.453386   -1.103792
H        0.137902   -3.095905   -1.095929
H       -1.641039   -3.074233   -1.021388
H       -0.775763   -1.894624   -2.040309
C       -0.045256    2.358471   -1.067605
H       -0.700617    3.233223   -0.982156
H        0.989656    2.709218   -1.048709
H       -0.240956    1.858652   -2.018380
Pd       1.171236   -0.360077   -0.184346
C        3.009830    0.440827   -1.187275
C        3.167398    0.740115    0.150339
H        2.591997    1.166850   -1.879655
H        3.528562   -0.401943   -1.634493
H        1.989276   -1.666712   -0.304702
H        2.825568    1.715307    0.495294
C        4.052025   -0.010317    1.105825
H        4.351090   -0.983883    0.709515
H        4.958078    0.584355    1.286427
H        3.568613   -0.156315    2.077459

17
Pd-G-s_016, G=-472.757171 a.u.
C       -2.811957   -0.422230    0.327759
H       -3.831450   -0.795448    0.497407
C       -2.537694    1.089363    0.292445
H       -3.366165    1.796545    0.441784
O       -1.877843   -1.192332    0.163646
O       -1.395655    1.466655    0.096587
Pd       0.137484   -0.301315   -0.209130
C        1.948095    0.510183   -1.105182
C        2.121660    0.692136    0.265902
H        1.533654    1.307002   -1.720240
H        2.494022   -0.269240   -1.630856
H        0.915031   -1.589170   -0.361053
H        1.750240    1.621249    0.702048
C        3.032660   -0.119143    1.135922
H        3.352642   -1.048097    0.657653
H        3.924507    0.488541    1.346720
H        2.574662   -0.347317    2.103600

23
Pd-G-s_017, G=-626.360451 a.u.
C       -2.851759    1.620914    0.039301
C       -1.652921    0.805870   -0.016358
C       -1.804712   -0.736670    0.069607
C       -3.130791   -1.300492    0.198066
C       -4.190687   -0.455547    0.241225
C       -4.051696    1.003617    0.162046
H       -2.743740    2.698702   -0.020815
H       -3.229951   -2.379263    0.256048
H       -5.195445   -0.856686    0.337984
H       -4.961834    1.594780    0.204720
O       -0.509341    1.259626   -0.129614
O       -0.771361   -1.421115    0.024452
Pd       1.119748   -0.362369   -0.216794
C        2.908812    0.590670   -1.026647
C        2.940215    0.857221    0.338506
H        2.466916    1.304000   -1.719542
H        3.570357   -0.155261   -1.459409
H        2.017971   -1.583930   -0.243612
H        2.441362    1.763021    0.687075
C        3.848410    0.189158    1.327471
H        4.298699   -0.723807    0.929908
H        4.654303    0.893190    1.579129
H        3.329356   -0.042284    2.263035

25
Pd-G-s_018, G=-665.300782 a.u.
C       -4.032693   -0.983883    0.217459
C       -2.719533   -1.442735    0.145654
C       -1.494272   -0.751578    0.030871
C       -4.524918    0.319463    0.197362
C       -1.333729    0.721419   -0.050818
C       -3.770927    1.492036    0.095239
C       -2.396803    1.660149   -0.010476
H       -4.782474   -1.768652    0.302848
H       -5.603163    0.436910    0.268504
H       -4.343115    2.418430    0.097704
H       -2.580114   -2.520615    0.182722
H       -2.036932    2.684178   -0.079896
O       -0.415166   -1.466642   -0.006601
O       -0.136703    1.169777   -0.165195
Pd       1.334353   -0.394066   -0.202391
C        3.042616    0.678533   -1.017933
C        3.026539    0.909681    0.351754
H        2.566040    1.376163   -1.701730
H        3.750201   -0.020079   -1.455361
H        2.258649   -1.630306   -0.210185
H        2.478801    1.781693    0.708820
C        3.977541    0.285125    1.337345
H        4.469650   -0.598677    0.922060
H        4.750372    1.018012    1.610359
H        3.463894   -0.004364    2.259786

25
Pd-G-s_019, G=-552.508604 a.u.
C       -2.572178   -0.050657    0.479184
H       -3.574362   -0.362882    0.748487
C       -2.178890    1.221057    0.496899
H       -2.841606    2.031448    0.779201
O       -1.674089   -1.067959    0.188812
C       -0.665570    2.918353   -0.233301
H       -1.092128    3.614350    0.494882
H        0.411856    3.070587   -0.293936
H       -1.126577    3.059657   -1.214967
C       -2.262026   -2.316882   -0.265874
H       -3.015205   -2.636722    0.459082
H       -2.707644   -2.177946   -1.254190
H       -1.450557   -3.040584   -0.306076
O       -0.866029    1.561053    0.223521
Pd       0.351989   -0.344381   -0.184733
C        2.216935    0.342800   -1.058567
C        2.430343    0.339511    0.319388
H        1.911145    1.250744   -1.574011
H        2.647445   -0.434842   -1.684058
H        0.973970   -1.707014   -0.429538
H        2.198621    1.251769    0.871537
C        3.254841   -0.669777    1.063496
H        3.446294   -1.568773    0.472291
H        4.219660   -0.205324    1.311431
H        2.787829   -0.954130    2.011575

27
Pd-G-s_020, G=-703.719654 a.u.
C       -2.129456   -0.405219    0.109862
C       -3.264770   -1.150537    0.232612
C       -2.880694   -2.529962    0.153922
C       -1.538306   -2.568988   -0.011368
O       -1.044577   -1.268676   -0.042722
H       -4.266177   -0.766165    0.364473
H       -3.538145   -3.385639    0.214781
H       -0.801530   -3.347904   -0.120364
C       -1.839828    1.003313    0.103234
C       -2.600318    2.132291    0.206943
O       -0.505385    1.367395   -0.040324
C       -1.707748    3.249560    0.124206
H       -3.673709    2.169295    0.326499
C       -0.456433    2.751905   -0.025030
H       -1.976838    4.295302    0.169640
H        0.523347    3.188572   -0.133985
Pd       0.976690   -0.413609   -0.247030
C        2.846244    0.394474   -0.990589
C        2.942264    0.466606    0.399803
H        2.503148    1.248390   -1.571475
H        3.395877   -0.364696   -1.541181
H        1.735714   -1.716919   -0.381117
H        2.586678    1.376150    0.886954
C        3.784536   -0.432812    1.255424
H        4.102227   -1.335000    0.726789
H        4.681292    0.127627    1.555465
H        3.267127   -0.716560    2.177141

29
Pd-G-s_021, G=-779.932462 a.u.
C       -1.142034   -2.785434   -0.011779
C       -2.480240   -2.639061    0.099507
C       -2.775968   -1.216910    0.125471
C       -1.529600   -0.605599    0.022576
C       -3.928927   -0.400272    0.220889
C       -1.399672    0.760982    0.011685
C       -2.522550    1.582682    0.103456
C       -3.802629    0.986190    0.209769
C       -1.979065    2.927182    0.054761
H       -2.530112    3.856624    0.097614
C       -0.635647    2.820911   -0.057676
H       -4.911675   -0.852605    0.302079
H       -0.474845   -3.630171   -0.069020
H       -3.189952   -3.453068    0.157380
H       -4.688346    1.608585    0.282073
H        0.165604    3.539183   -0.129230
O       -0.509216   -1.524666   -0.062730
O       -0.232820    1.475013   -0.087405
Pd       1.427365   -0.380583   -0.235917
C        3.201526    0.620292   -0.964045
C        3.269982    0.720662    0.427432
H        2.769403    1.422392   -1.559282
H        3.840972   -0.078981   -1.497158
H        2.295487   -1.611701   -0.331977
H        2.802847    1.588829    0.895372
C        4.198853   -0.064911    1.304812
H        4.621637   -0.934149    0.794795
H        5.024140    0.597840    1.601661
H        3.708174   -0.388994    2.227821

31
Pd-G-s_022, G=-706.121023 a.u.
C       -2.793329    1.603244    0.162712
C       -1.678652    0.781540    0.021985
C       -1.834971   -0.616491    0.032535
C       -3.099931   -1.175503    0.183676
C       -4.215581   -0.344067    0.323604
C       -4.063000    1.037179    0.313003
H       -2.688708    2.681054    0.157909
H       -3.232765   -2.249909    0.194442
H       -5.197617   -0.789886    0.440631
H       -4.924379    1.687701    0.421575
O       -0.382153    1.270377   -0.131438
O       -0.676930   -1.387689   -0.113259
C       -0.815786   -2.830348   -0.145320
H        0.187526   -3.223052   -0.290641
H       -1.226795   -3.183083    0.803909
H       -1.458745   -3.118717   -0.980474
C       -0.208169    2.695057   -0.244915
H        0.856183    2.858454   -0.411402
H       -0.776732    3.078207   -1.096740
H       -0.518291    3.191379    0.678954
Pd       1.217897   -0.335281   -0.224678
C        3.029258    0.644928   -0.902954
C        3.051784    0.734931    0.489010
H        2.639308    1.458759   -1.510840
H        3.672184   -0.063235   -1.419044
H        2.116802   -1.556807   -0.298659
H        2.596737    1.613196    0.949489
C        3.939309   -0.072318    1.391706
H        4.363758   -0.943818    0.887034
H        4.765031    0.572210    1.724368
H        3.410330   -0.399944    2.292017

27
Pd-G-s_023, G=-1160.962512 a.u.
C       -3.552554    1.160788    0.233703
C       -2.101414    1.014393    0.107082
C       -2.327723   -0.480998    0.118704
C       -3.756684   -0.202240    0.245326
H       -4.633954   -0.833635    0.318029
H       -4.210595    2.019647    0.292949
P       -1.061432   -1.566934    0.002517
P       -0.574885    1.692821   -0.025876
C       -1.557144   -3.335949    0.023742
H       -1.249450   -3.812867   -0.911705
H       -1.060147   -3.844643    0.855124
H       -2.640694   -3.422766    0.138520
C       -0.668555    3.540412   -0.014027
H       -0.086509    3.935010    0.824777
H       -0.246637    3.936769   -0.942995
H       -1.704419    3.876316    0.080461
Pd       0.934852   -0.375717   -0.201187
C        2.950331    0.313140   -1.066066
C        3.054904    0.610678    0.271431
H        2.600453    1.054426   -1.779988
H        3.424400   -0.573400   -1.477943
H        1.599757   -1.774113   -0.290065
H        2.733854    1.598344    0.602171
C        3.795088   -0.211559    1.285274
H        4.055168   -1.201503    0.901153
H        4.723070    0.312214    1.553524
H        3.219762   -0.327136    2.209947

33
Pd-G-s_024, G=-1164.644748 a.u.
C       -1.167683    2.268852    0.144906
H       -1.318534    3.347690    0.203867
C       -2.210798    1.433801    0.227753
H       -3.225113    1.815435    0.353157
P        0.542961    1.636358   -0.069306
P       -1.984257   -0.381973    0.129307
C       -3.105955   -0.925797   -1.221711
H       -3.100834   -2.018505   -1.270786
H       -4.128383   -0.577417   -1.040754
H       -2.753668   -0.532872   -2.179042
C       -2.741773   -1.043185    1.668420
H       -3.776553   -0.699232    1.770317
H       -2.727678   -2.136323    1.631446
H       -2.164470   -0.716523    2.537308
C        1.139884    2.508840   -1.583871
H        1.019320    3.593297   -1.491276
H        2.200901    2.286719   -1.737096
H        0.583838    2.158228   -2.457685
C        1.475623    2.462200    1.293801
H        2.544789    2.256308    1.182278
H        1.326068    3.546817    1.271964
H        1.145335    2.074211    2.261367
Pd       0.259241   -0.781314   -0.160520
C        2.023967   -2.178138   -0.801430
C        2.643851   -1.098513   -0.224505
H        1.846626   -2.221880   -1.872723
H        1.902401   -3.106991   -0.252425
H       -0.280591   -2.275067   -0.220879
H        2.959577   -0.284182   -0.874862
C        3.200574   -1.104787    1.174941
H        2.781022   -1.918552    1.773610
H        4.288872   -1.246038    1.127539
H        3.025301   -0.160087    1.698771

39
Pd-G-s_025, G=-1318.255117 a.u.
C        3.371216   -0.792860   -0.182204
C        2.028928   -0.395285   -0.080651
C        1.711860    0.974761    0.009729
C        2.748676    1.920192   -0.002307
C        4.078918    1.515850   -0.103528
C        4.390980    0.157195   -0.194261
H        3.629515   -1.846029   -0.252859
H        2.523987    2.980977    0.068002
H        4.870682    2.258791   -0.111570
H        5.425903   -0.161263   -0.273784
C       -0.279679    2.731013   -1.204743
H       -1.278955    3.171162   -1.130899
H        0.459669    3.535307   -1.137438
H       -0.184976    2.242351   -2.178517
C        0.884981   -2.633542   -1.602677
H        0.156317   -3.449123   -1.602311
H        0.698160   -1.999082   -2.473135
H        1.894631   -3.051022   -1.672941
C        1.098316   -2.812463    1.301066
H        0.373899   -3.631766    1.301615
H        2.106338   -3.221029    1.177094
H        1.037517   -2.292889    2.261003
C       -0.127518    2.509270    1.682500
H        0.596070    3.330309    1.656746
H       -1.131668    2.931357    1.792378
H        0.079523    1.879108    2.551891
P       -0.054309    1.490193    0.143806
P        0.682324   -1.650158   -0.061819
Pd      -1.329595   -0.572243    0.142583
C       -3.605514   -0.553990    0.695058
C       -3.395978    0.661644    0.095576
H       -3.532022   -0.673253    1.772822
H       -4.066540   -1.370781    0.148439
H       -1.842762   -2.079755    0.161862
H       -3.161439    1.512304    0.733492
C       -3.777590    0.966275   -1.329231
H       -3.943046    0.052258   -1.907050
H       -4.711140    1.545038   -1.336388
H       -3.024125    1.571304   -1.843016

17
Pd-G-s_026, G=-1118.709821 a.u.
C       -2.523492    1.147204    0.191733
C       -2.815774   -0.275852    0.230767
S       -1.023332    1.802602    0.048126
S       -1.706795   -1.490180    0.125044
H       -3.377805    1.821212    0.264532
H       -3.861905   -0.565800    0.338158
Pd       0.350208   -0.345128   -0.166272
C        2.307408    0.268354   -1.169806
C        2.490076    0.656292    0.139436
H        1.917800    0.965627   -1.908740
H        2.770904   -0.636979   -1.551857
H        1.015690   -1.729448   -0.322827
H        2.183555    1.664705    0.420917
C        3.279381   -0.100187    1.163211
H        3.524316   -1.113318    0.834595
H        4.217249    0.443691    1.345945
H        2.757056   -0.147418    2.125033

23
Pd-G-s_027, G=-1272.311921 a.u.
C       -1.962091   -0.663117    0.075093
C       -1.811467    0.821699    0.032192
C       -3.004034    1.622628    0.016155
C       -4.235223    1.036766    0.057688
C       -4.376574   -0.397197    0.110231
C       -3.284134   -1.216064    0.117272
H       -2.895226    2.701050   -0.023913
H       -5.129309    1.652514    0.050644
H       -5.373570   -0.825938    0.140039
H       -3.392199   -2.295097    0.150046
S       -0.656412   -1.724013    0.082728
S       -0.317319    1.578332    0.024152
Pd       1.249933   -0.371809   -0.147916
C        3.132444    0.459983   -1.153005
C        3.235880    0.898056    0.147656
H        2.672038    1.083481   -1.916356
H        3.708739   -0.391974   -1.502044
H        2.061757   -1.682040   -0.328109
H        2.805394    1.868668    0.396652
C        4.084691    0.263188    1.207178
H        4.453071   -0.721440    0.908182
H        4.948540    0.915567    1.398775
H        3.546611    0.173688    2.157386

25
Pd-G-s_028, G=-1311.255941 a.u.
C       -4.288498   -0.985191    0.178957
C       -2.958402   -1.400370    0.109911
C       -1.739152   -0.695283    0.028984
C       -4.805471    0.306501    0.191196
C       -1.605818    0.757771   -0.010516
C       -4.067988    1.489874    0.133512
C       -2.690801    1.667033    0.048125
H       -5.015924   -1.792523    0.231755
H       -5.886605    0.403830    0.252771
H       -4.645246    2.411905    0.157240
H       -2.828600   -2.480437    0.119541
H       -2.374536    2.706777    0.016441
S       -0.346372   -1.741116   -0.021722
S       -0.053676    1.505126   -0.135410
Pd       1.507607   -0.360025   -0.192691
C        3.344746    0.663993   -1.001830
C        3.340177    0.916431    0.353144
H        2.910223    1.370211   -1.703446
H        3.977911   -0.111440   -1.422284
H        2.384964   -1.667396   -0.221697
H        2.860002    1.829546    0.702507
C        4.201502    0.206031    1.361961
H        4.618444   -0.719472    0.955386
H        5.031408    0.862581    1.661088
H        3.637013   -0.037324    2.267943

25
Pd-G-s_029, G=-1198.500062 a.u.
C        2.287847    1.261853   -0.551402
C        2.669528   -0.017461   -0.531002
S        0.593359    1.812496   -0.510599
S        1.547737   -1.407305   -0.463764
C        0.643029    2.988682    0.902011
H        1.370614    3.773750    0.683512
H       -0.350788    3.437174    0.969901
H        0.894316    2.476121    1.831388
C        2.197102   -2.321364    0.995161
H        2.146480   -1.708702    1.895185
H        1.571591   -3.209885    1.101693
H        3.225644   -2.621248    0.781623
H        3.026527    2.050573   -0.677749
H        3.716414   -0.287766   -0.652435
Pd      -0.530670   -0.381847    0.113152
C       -2.439218    0.250863    1.134563
C       -2.758376    0.291322   -0.207232
H       -2.113336    1.146336    1.657774
H       -2.760867   -0.580443    1.755880
H       -1.062130   -1.798276    0.429664
H       -2.601312    1.228380   -0.742638
C       -3.539161   -0.754746   -0.944708
H       -3.639728   -1.678836   -0.369884
H       -4.543814   -0.357147   -1.146178
H       -3.090844   -0.983022   -1.917248

31
Pd-G-s_030, G=-1352.111373 a.u.
C        1.838521   -0.816662   -0.139810
C        1.999718    0.579288   -0.147761
C        3.283887    1.133035   -0.222642
C        4.404991    0.304345   -0.254404
C        4.247958   -1.082316   -0.243516
C        2.970423   -1.639887   -0.201457
H        3.404480    2.211557   -0.266489
H        5.395976    0.743758   -0.308878
H        5.116133   -1.732167   -0.289714
H        2.847343   -2.718424   -0.228156
S        0.224375   -1.619898   -0.114365
S        0.613997    1.739656   -0.148360
C        0.121653   -2.174809    1.638247
H        0.153766   -1.326583    2.323715
H       -0.825038   -2.709579    1.746813
H        0.945612   -2.861407    1.842097
C        0.624959    2.352635    1.589275
H        1.572086    2.866499    1.765617
H       -0.200617    3.062765    1.672086
H        0.494185    1.534685    2.298220
Pd      -1.315824    0.363125   -0.336650
C       -3.163100   -0.464557   -1.356346
C       -3.302907   -0.836447   -0.037046
H       -2.700116   -1.132082   -2.079086
H       -3.712749    0.381486   -1.758613
H       -2.130423    1.676011   -0.465771
H       -2.914068   -1.811260    0.257941
C       -4.195639   -0.155766    0.960495
H       -4.525193    0.826690    0.612736
H       -5.083481   -0.782387    1.122833
H       -3.706719   -0.042606    1.933910

17
Pd-G-t_031, G=-882.340364 a.u.
C       -2.923281    0.176968    0.298679
H       -3.974699   -0.040611    0.435560
C       -2.434359    1.407244    0.291995
H       -3.010347    2.315290    0.419006
F       -1.102027    1.655002    0.116099
Cl      -1.929010   -1.256090    0.088039
Pd       0.358035   -0.225814   -0.229880
C        2.209647    0.570749   -1.051433
C        2.389593    0.623259    0.331411
H        1.838838    1.437820   -1.595715
H        2.716705   -0.186419   -1.644733
H        1.075101   -1.534682   -0.436994
H        2.064045    1.528162    0.848497
C        3.261608   -0.300366    1.126118
H        3.540144   -1.198703    0.569643
H        4.179897    0.246284    1.384663
H        2.792871   -0.588303    2.072380

17
Pd-G-t_032, G=-820.604624 a.u.
C       -2.748929    0.185642    0.283230
H       -3.818210    0.043866    0.427364
C       -2.309963    1.440438    0.294229
H       -2.866326    2.357328    0.428610
F       -0.951817    1.713082    0.115193
S       -1.816589   -1.296910    0.067775
Pd       0.256996   -0.266006   -0.193925
C        2.120662    0.621262   -1.083744
C        2.300322    0.650567    0.282675
H        1.716839    1.479941   -1.614599
H        2.588831   -0.145902   -1.694509
H        0.816509   -1.668435   -0.383938
H        1.984308    1.545989    0.819710
C        3.168488   -0.302610    1.059771
H        3.419568   -1.190669    0.472614
H        4.104225    0.200493    1.341814
H        2.680756   -0.625284    1.985364

21
Pd-G-t_033, G=-860.243695 a.u.
C       -2.626515    0.720532    0.225574
H       -3.708670    0.695771    0.315511
C       -1.972859    1.821254    0.574976
H       -2.402072    2.737559    0.961600
F       -0.610165    1.915911    0.470340
S       -1.862487   -0.707664   -0.524620
C       -2.236014   -2.022013    0.711662
H       -1.788451   -2.940079    0.324868
H       -1.819104   -1.772691    1.687228
H       -3.320466   -2.140016    0.766434
Pd       0.450125   -0.073869   -0.318837
C        2.525211    0.546583   -0.890936
C        2.594482    0.337258    0.472829
H        2.317404    1.535778   -1.294655
H        2.923117   -0.186042   -1.588579
H        0.888978   -1.435015   -0.811616
H        2.371448    1.181531    1.128190
C        3.209569   -0.860169    1.135157
H        3.378049   -1.682009    0.434454
H        4.179598   -0.560065    1.555285
H        2.602435   -1.217985    1.973076

21
Pd-G-t_034, G=-492.193145 a.u.
C       -2.589795    0.408631    0.296590
H       -3.666381    0.315283    0.456002
C       -1.954472    1.762390    0.305785
H       -2.592717    2.641028    0.473797
N       -1.835281   -0.609139    0.097374
O       -0.748518    1.891860    0.128743
C       -2.400735   -1.955324    0.073669
H       -2.173747   -2.405018   -0.897959
H       -1.897321   -2.551961    0.840629
H       -3.481448   -1.949884    0.245552
Pd       0.229854   -0.157426   -0.207144
C        2.207094    0.290106   -1.110564
C        2.407694    0.433340    0.250678
H        1.941037    1.147530   -1.725610
H        2.569155   -0.589912   -1.635543
H        0.676304   -1.599694   -0.399494
H        2.218019    1.414191    0.690046
C        3.116043   -0.553549    1.129507
H        3.245461   -1.524617    0.644988
H        4.110070   -0.148532    1.366247
H        2.598418   -0.691274    2.084420

25
Pd-G-t_035, G=-798.217740 a.u.
C       -2.534957    0.878633    0.259232
H       -3.589710    1.101835    0.395564
C       -1.580034    1.984116    0.244777
H       -1.973627    2.997839    0.365011
N       -0.313855    1.793647    0.094652
C       -3.171411   -1.981414    0.073146
H       -3.144028   -2.515404   -0.882673
H       -2.939821   -2.696126    0.869821
H       -4.166929   -1.558874    0.232534
C        0.578293    2.946033    0.085961
H        1.289823    2.859224    0.914608
H        1.148386    2.956069   -0.849275
H        0.035654    3.893403    0.182558
P       -1.907205   -0.660040    0.060653
Pd       0.348034   -0.369461   -0.201123
C        2.469387   -0.192485   -1.099852
C        2.701561   -0.133026    0.250902
H        2.334856    0.713199   -1.686334
H        2.634069   -1.111927   -1.655062
H        0.572321   -1.884663   -0.401503
H        2.690079    0.846511    0.729499
C        3.188091   -1.270210    1.099165
H        3.143448   -2.226572    0.571920
H        4.232766   -1.075222    1.378793
H        2.622660   -1.348887    2.033859

21
Pd-G-t_036, G=-815.161092 a.u.
C        2.351697   -1.342794    0.275507
H        3.212653   -1.995559    0.420392
C        2.616590    0.097084    0.259528
H        3.647752    0.430189    0.399146
N        1.671151    0.954389    0.085317
C        1.989705    2.380596    0.075168
H        1.677146    2.797817   -0.887225
H        1.399575    2.871751    0.855151
H        3.056635    2.563205    0.236926
S        0.865526   -2.004977    0.088127
Pd      -0.313117    0.253169   -0.202497
C       -2.292620   -0.239950   -1.127037
C       -2.484114   -0.470337    0.221108
H       -2.003555   -1.048306   -1.795154
H       -2.678664    0.660885   -1.595813
H       -0.850683    1.689472   -0.368673
H       -2.279923   -1.471941    0.601303
C       -3.200464    0.450690    1.162503
H       -3.351368    1.445267    0.735412
H       -4.184066    0.014682    1.387693
H       -2.673334    0.543930    2.117796

21
Pd-G-t_037, G=-877.372013 a.u.
C        2.492070   -1.193033    0.282356
H        3.306661   -1.876107    0.457372
C        2.543026    0.157909    0.248565
H        3.544416    0.583889    0.364225
N        1.521664    1.038596    0.118916
C        1.857738    2.449685   -0.012124
H        1.828177    2.792001   -1.056992
H        1.155354    3.064822    0.559413
H        2.868334    2.645767    0.374776
Cl       0.912774   -2.000299    0.094212
Pd      -0.330733    0.269533   -0.182482
C       -2.214697   -0.464467   -1.098961
C       -2.410726   -0.503128    0.269701
H       -1.888697   -1.346324   -1.643942
H       -2.631377    0.340432   -1.698056
H       -0.858614    1.692003   -0.392685
H       -2.184473   -1.432418    0.792672
C       -3.226464    0.494122    1.049471
H       -3.395413    1.412095    0.479112
H       -4.204187    0.055521    1.295560
H       -2.740971    0.758184    1.994658

21
Pd-G-t_038, G=-516.999589 a.u.
C       -2.085512    1.662098    0.375939
H       -2.645706    2.568964    0.532086
C       -2.497104    0.387311    0.262154
H       -3.562428    0.204720    0.422941
N       -1.713367   -0.682611   -0.063988
C       -2.275642   -2.011273    0.100335
H       -1.814449   -2.704175   -0.609315
H       -2.128430   -2.421370    1.112774
H       -3.358448   -1.999604   -0.098128
F       -0.707717    1.916231    0.181467
Pd       0.228898   -0.172917   -0.215233
C        2.177888    0.461001   -1.065311
C        2.325610    0.431460    0.310063
H        1.916851    1.382301   -1.580557
H        2.563139   -0.343031   -1.686541
H        0.620488   -1.634676   -0.395050
H        2.132456    1.352693    0.861477
C        3.070196   -0.633741    1.072105
H        3.206807   -1.538376    0.472466
H        4.062832   -0.256034    1.356487
H        2.547983   -0.906180    1.995072

29
Pd-G-t_039, G=-551.664464 a.u.
C       -1.487103    1.837952    0.298326
H       -1.884932    2.841701    0.486845
C       -2.354558    0.792901    0.328204
H       -3.428820    0.886912    0.456506
N       -0.168914    1.715266    0.024656
N       -1.836706   -0.558176    0.094940
C        0.682918    2.864826    0.207119
H        1.500750    2.867990   -0.527605
H        0.126158    3.805361    0.066089
H        1.150291    2.918622    1.208650
C       -2.492457   -1.165244   -1.093709
H       -2.109747   -2.174948   -1.260585
H       -3.580821   -1.209396   -0.936506
H       -2.285275   -0.545439   -1.967366
C       -2.075508   -1.420432    1.283196
H       -3.155202   -1.485666    1.486195
H       -1.678071   -2.423080    1.105473
H       -1.580260   -0.976354    2.147825
Pd       0.291878   -0.330339   -0.231489
C        2.289230   -0.108867   -1.131002
C        2.477813   -0.110550    0.239502
H        2.180815    0.824002   -1.676921
H        2.504583   -0.994667   -1.721076
H        0.475707   -1.893783   -0.449124
H        2.477402    0.847096    0.756569
C        3.022607   -1.273528    1.024377
H        2.956001   -2.207342    0.459983
H        4.078343   -1.085269    1.268864
H        2.488369   -1.402135    1.971407

25
Pd-G-t_040, G=-532.253853 a.u.
C       -2.137827    1.218443    0.600780
H       -2.791585    1.994448    0.978677
C       -2.466044   -0.071578    0.381038
H       -3.489301   -0.379464    0.608252
N       -1.618446   -1.019973   -0.122152
C       -2.060151   -2.402854   -0.095578
H       -1.557927   -2.971284   -0.883494
H       -1.855120   -2.907608    0.863156
H       -3.144620   -2.464663   -0.276370
O       -0.784169    1.595357    0.418176
C       -0.633039    2.835360   -0.274749
H       -1.128529    3.637015    0.288057
H        0.436795    3.051664   -0.330766
H       -1.062581    2.780346   -1.282165
Pd       0.275340   -0.344399   -0.211224
C        2.189291    0.473487   -0.998339
C        2.330754    0.340643    0.371724
H        1.892718    1.419088   -1.445236
H        2.617852   -0.258394   -1.677276
H        0.783045   -1.757799   -0.529803
H        2.089467    1.201309    0.996170
C        3.129328   -0.741403    1.051314
H        3.314867   -1.586045    0.381654
H        4.099791   -0.336467    1.373586
H        2.618093   -1.115438    1.944353

29
Pd-G-t_041, G=-838.314186 a.u.
C        2.033950    1.539834    0.285637
H        2.735260    2.369947    0.429132
C        2.536539    0.256675    0.311693
H        3.594862    0.081773    0.478451
N        0.751151    1.894440    0.104964
C        0.405435    3.307210    0.101233
H       -0.340583    3.534379    0.872800
H        1.294529    3.925602    0.294843
H       -0.017169    3.612961   -0.864242
C        1.508992   -2.252915    1.459276
H        0.842078   -3.109236    1.304399
H        2.537392   -2.623792    1.541621
H        1.237882   -1.761724    2.398134
C        1.883213   -2.072887   -1.376532
H        2.896039   -2.465602   -1.228883
H        1.198447   -2.917143   -1.519688
H        1.874563   -1.456914   -2.280261
P        1.352576   -1.032146    0.068110
Pd      -0.635382    0.409295   -0.199257
C       -2.136451   -0.935889   -1.171852
C       -2.219151   -1.184612    0.182497
H       -1.523143   -1.557013   -1.818455
H       -2.861557   -0.295962   -1.664672
H       -1.742170    1.534347   -0.375623
H       -1.631980   -2.005573    0.590553
C       -3.294158   -0.644573    1.087043
H       -3.820346    0.195612    0.625850
H       -4.023394   -1.437707    1.308139
H       -2.880078   -0.307456    2.043353

25
Pd-G-t_042, G=-855.256745 a.u.
C       -2.466927   -0.562861   -0.742513
H       -3.361305   -0.994769   -1.173489
C       -2.382885    0.762403   -0.407528
H       -3.290882    1.363482   -0.529585
N       -1.297051    1.417645    0.040862
C       -1.415268    2.827619    0.376855
H       -1.213143    3.005718    1.441003
H       -0.704604    3.432938   -0.199537
H       -2.428695    3.195572    0.160257
S       -1.029930   -1.571933   -0.629085
C       -1.279111   -2.531330    0.932351
H       -2.137775   -3.195351    0.805962
H       -0.382865   -3.135070    1.108447
H       -1.449265   -1.853737    1.771068
Pd       0.427795    0.344731    0.188329
C        2.188125   -0.788390    0.957457
C        2.408190   -0.601351   -0.393045
H        1.747254   -1.709123    1.329995
H        2.683011   -0.162332    1.694175
H        1.151054    1.621471    0.709667
H        2.082990   -1.383287   -1.078054
C        3.346877    0.420601   -0.976512
H        3.611431    1.189643   -0.245379
H        4.269399   -0.077246   -1.308889
H        2.909046    0.911727   -1.851857

25
Pd-G-t_043, G=-917.033231 a.u.
C       -2.201017    1.552868    0.350098
H       -2.923500    2.338789    0.530784
C       -2.517731    0.265298    0.299571
H       -3.563314   -0.007056    0.449349
N       -1.618941   -0.849750    0.060324
C       -2.082305   -1.562497   -1.178852
H       -1.449231   -2.435370   -1.341982
H       -3.124429   -1.885229   -1.060056
H       -2.005477   -0.889237   -2.033996
C       -1.709484   -1.781621    1.234784
H       -1.079408   -2.651224    1.045211
H       -1.363967   -1.267121    2.132746
H       -2.747431   -2.108334    1.377611
Cl      -0.571227    2.171773    0.130335
Pd       0.452679   -0.204725   -0.213624
C        2.430902    0.235163   -1.129773
C        2.653297    0.333874    0.231944
H        2.193551    1.115780   -1.722649
H        2.754219   -0.643608   -1.681563
H        0.888046   -1.654338   -0.393111
H        2.517106    1.309339    0.701154
C        3.343289   -0.699066    1.073499
H        3.428877   -1.661596    0.562746
H        4.355225   -0.335757    1.300872
H        2.838211   -0.843714    2.033998

25
Pd-G-t_044, G=-556.668662 a.u.
C        1.860856    1.852893   -0.426794
H        2.356395    2.790812   -0.640257
C        2.422293    0.655367   -0.351385
H        3.495303    0.570049   -0.516987
N        1.709859   -0.576816   -0.057556
C        2.277390   -1.174649    1.196013
H        1.764089   -2.114700    1.403143
H        3.350513   -1.366032    1.069010
H        2.127683   -0.484644    2.027774
C        1.901700   -1.530118   -1.199134
H        1.389738   -2.465344   -0.968468
H        1.482218   -1.097149   -2.108457
H        2.970786   -1.728033   -1.348890
F        0.512982    2.021529   -0.226743
Pd      -0.397529   -0.099581    0.215418
C       -2.374552    0.354251    1.110286
C       -2.597984    0.362154   -0.254945
H       -2.145978    1.275284    1.643160
H       -2.686560   -0.490171    1.719593
H       -0.768050   -1.545065    0.471968
H       -2.466036    1.307250   -0.785323
C       -3.280014   -0.728430   -1.027719
H       -3.357837   -1.656744   -0.455996
H       -4.295255   -0.389190   -1.276203
H       -2.774661   -0.930439   -1.977670

25
Pd-G-t_045, G=-532.278806 a.u.
C        1.398336    1.934301   -0.450077
H        1.790945    2.929754   -0.699173
C        2.268079    0.897297   -0.408472
H        3.334394    0.983253   -0.603381
O        0.111356    1.866073   -0.217500
N        1.768592   -0.444175   -0.075087
C        2.418153   -0.948420    1.163689
H        2.203253   -0.260702    1.982786
H        2.035409   -1.942540    1.408350
H        3.507656   -1.002579    1.019558
C        2.030664   -1.391011   -1.190443
H        1.536011   -1.024710   -2.091075
H        3.112718   -1.456905   -1.379650
H        1.646700   -2.382406   -0.937115
Pd      -0.341696   -0.145150    0.224853
C       -2.303334    0.321698    1.115521
C       -2.485003    0.305889   -0.254249
H       -2.062657    1.249324    1.627453
H       -2.629960   -0.511201    1.731525
H       -0.626617   -1.658113    0.546897
H       -2.323979    1.237537   -0.794691
C       -3.164407   -0.799672   -1.014714
H       -3.231741   -1.717097   -0.423364
H       -4.181974   -0.482538   -1.284888
H       -2.638058   -1.024048   -1.948374

29
Pd-G-t_046, G=-571.935929 a.u.
C       -1.834986    1.610596    0.459627
H       -2.387699    2.512910    0.703896
C       -2.419855    0.417316    0.377143
H       -3.485959    0.319350    0.569799
O       -0.481642    1.768628    0.276881
N       -1.707837   -0.808852    0.046348
C       -2.275557   -1.379019   -1.217625
H       -2.134534   -0.666826   -2.031914
H       -1.759578   -2.311185   -1.452716
H       -3.347534   -1.577534   -1.090190
C       -0.030676    3.118028    0.018616
H       -0.398605    3.460113   -0.952819
H       -0.378287    3.779419    0.817333
H        1.058323    3.085214    0.019556
C       -1.884240   -1.793952    1.160823
H       -1.369673   -2.720993    0.904011
H       -1.462174   -1.382048    2.078668
H       -2.951676   -2.000202    1.312739
Pd       0.381086   -0.297344   -0.214715
C        2.375056    0.154886   -1.090195
C        2.591776    0.092752    0.273155
H        2.179824    1.103613   -1.585187
H        2.660055   -0.671288   -1.736037
H        0.741810   -1.747585   -0.508588
H        2.491753    1.013410    0.850254
C        3.237490   -1.054181    0.995709
H        3.288101   -1.955027    0.378879
H        4.261537   -0.761058    1.265536
H        2.718312   -1.288100    1.930678

33
Pd-G-t_047, G=-878.002661 a.u.
C       -1.402825    2.046688    0.203621
H       -1.689664    3.097479    0.291435
C       -2.321950    1.079608    0.207128
H       -3.374388    1.343325    0.300204
N        0.031591    1.821190    0.103732
P       -1.819149   -0.660490    0.052100
C        0.550489    2.594943   -1.059546
H        0.326716    3.666058   -0.956394
H        1.634319    2.469988   -1.115623
H        0.095125    2.220014   -1.978314
C        0.660491    2.325637    1.359160
H        1.745240    2.231244    1.279879
H        0.413914    3.383152    1.528264
H        0.307207    1.734657    2.206237
C       -2.773812   -1.341809   -1.362729
H       -2.547905   -2.407168   -1.467264
H       -3.849658   -1.217162   -1.199801
H       -2.485445   -0.832674   -2.285972
C       -2.484395   -1.526854    1.530800
H       -3.570310   -1.400715    1.597279
H       -2.251755   -2.593305    1.455736
H       -2.018016   -1.131388    2.436788
Pd       0.442572   -0.451340   -0.191845
C        2.556874   -0.603120   -1.221448
C        2.870384   -0.438459    0.097372
H        2.496980    0.245987   -1.897518
H        2.554701   -1.587886   -1.679879
H        0.453638   -1.991756   -0.362066
H        3.025686    0.576040    0.464685
C        3.240883   -1.541846    1.046322
H        3.033247   -2.529112    0.625533
H        4.315149   -1.477450    1.266501
H        2.716141   -1.447409    2.003454

25
Pd-G-t_048, G=-855.264994 a.u.
C       -1.931523    1.728206    0.342460
H       -2.590958    2.575904    0.525882
C       -2.482414    0.508144    0.310288
H       -3.549054    0.336551    0.458065
N       -1.700197   -0.707166    0.071769
C       -2.216725   -1.381977   -1.152320
H       -1.663895   -2.307704   -1.321902
H       -3.286789   -1.609093   -1.033533
H       -2.085270   -0.715880   -2.006439
C       -1.850944   -1.618408    1.240662
H       -1.297182   -2.541488    1.060162
H       -1.457071   -1.122849    2.129343
H       -2.914049   -1.853080    1.400648
S       -0.235935    2.101757    0.116217
Pd       0.400228   -0.233881   -0.211436
C        2.371978    0.093011   -1.154607
C        2.567291    0.251532    0.205431
H        2.174228    0.951631   -1.789597
H        2.662125   -0.827066   -1.652670
H        0.726158   -1.781526   -0.409560
H        2.483613    1.253251    0.621959
C        3.199519   -0.777715    1.101976
H        3.205584   -1.768624    0.639741
H        4.237043   -0.482713    1.316140
H        2.678275   -0.843516    2.062606

29
Pd-G-t_049, G=-894.923209 a.u.
C       -2.150820    1.420222   -0.024844
H       -2.885760    2.219930    0.012596
C       -2.519567    0.161290    0.202940
H       -3.563105   -0.070394    0.421507
N       -1.638038   -0.996830    0.181025
C       -2.108573   -1.927759   -0.899076
H       -1.490906   -2.826198   -0.886257
H       -3.157471   -2.202816   -0.728340
H       -2.016491   -1.434219   -1.867750
C       -1.745168   -1.686069    1.508854
H       -1.126300   -2.583758    1.491607
H       -1.393837   -1.015482    2.294547
H       -2.788513   -1.964547    1.707081
S       -0.506975    1.887657   -0.524684
C       -0.046532    3.066014    0.810251
H       -0.021145    2.570618    1.781679
H        0.941100    3.458008    0.556031
H       -0.762476    3.891126    0.816580
Pd       0.436937   -0.437305   -0.198889
C        2.422950   -0.313735   -1.215605
C        2.656529    0.132407    0.070898
H        2.207265    0.385270   -2.019892
H        2.705300   -1.319734   -1.512783
H        0.841072   -1.921639   -0.037720
H        2.573767    1.202638    0.260483
C        3.311362   -0.671075    1.157342
H        3.344409   -1.736973    0.917973
H        4.341774   -0.310778    1.283715
H        2.809007   -0.537471    2.121041

21
Pd-G-t_050, G=-778.804093 a.u.
C       -1.486961    2.133838    0.227235
H       -1.841245    3.167553    0.344588
C       -2.477074    1.056559    0.270269
H       -3.526696    1.298241    0.416740
O       -0.272834    1.941992    0.064408
P       -1.856829   -0.491956    0.082738
C       -3.134174   -1.794014    0.128101
H       -4.126072   -1.365650    0.292602
H       -3.116861   -2.342646   -0.820641
H       -2.894531   -2.502068    0.929463
Pd       0.400313   -0.218385   -0.210213
C        2.491540    0.057648   -1.116398
C        2.693958    0.306530    0.220009
H        2.243334    0.866754   -1.800727
H        2.790188   -0.888182   -1.560768
H        0.693877   -1.711892   -0.377440
H        2.528521    1.324231    0.577714
C        3.312139   -0.648616    1.194810
H        3.398456   -1.659669    0.788377
H        4.320099   -0.286693    1.442040
H        2.755078   -0.682520    2.137351

17
Pd-G-t_051, G=-795.738635 a.u.
C       -2.167456    1.541694    0.241962
H       -2.815580    2.421023    0.361395
C       -2.803363    0.190929    0.303774
H       -3.879955    0.134244    0.466816
O       -0.962778    1.680162    0.062960
S       -1.937715   -1.187021    0.133812
Pd       0.241955   -0.259379   -0.205863
C        2.190385    0.407813   -1.117661
C        2.374069    0.643237    0.230087
H        1.806443    1.190159   -1.769882
H        2.656025   -0.446665   -1.601936
H        0.868067   -1.636892   -0.358074
H        2.048944    1.607421    0.625230
C        3.183538   -0.210872    1.156288
H        3.440853   -1.177285    0.715549
H        4.115303    0.324831    1.387669
H        2.672594   -0.371156    2.111571

17
Pd-G-t_052, G=-857.971123 a.u.
C       -2.740515    0.513182    0.333429
H       -3.804453    0.490236    0.508240
C       -1.913800    1.578434    0.254242
H       -2.396101    2.556644    0.391143
O       -0.628961    1.599279    0.038064
Cl      -2.021802   -1.125867    0.125402
Pd       0.262411   -0.298469   -0.216734
C        2.066831    0.527086   -1.081251
C        2.212541    0.599863    0.301939
H        1.663769    1.371893   -1.633001
H        2.595853   -0.228035   -1.655789
H        0.928848   -1.693159   -0.410881
H        1.852513    1.502549    0.793633
C        3.112852   -0.288309    1.115300
H        3.394707   -1.193484    0.570581
H        4.027899    0.266316    1.368504
H        2.640951   -0.579408    2.059018

17
Pd-G-t_053, G=-497.591497 a.u.
C       -2.780972   -0.026458    0.370084
H       -3.795757   -0.330166    0.567269
C       -2.209371    1.184654    0.264729
H       -2.868585    2.050557    0.403119
O       -0.944581    1.437880    0.012585
F       -1.923412   -1.157580    0.193616
Pd       0.115401   -0.366360   -0.202455
C        1.816991    0.551845   -1.108304
C        1.962623    0.685600    0.276702
H        1.358313    1.349675   -1.686409
H        2.410916   -0.172323   -1.658659
H        0.896543   -1.710573   -0.362797
H        1.541921    1.579082    0.736087
C        2.944008   -0.091349    1.109635
H        3.288902   -0.994688    0.599573
H        3.814890    0.546234    1.320200
H        2.512099   -0.375823    2.074225

21
Pd-G-t_054, G=-512.851883 a.u.
C        1.695640    1.772883   -0.184442
H        2.158386    2.763391   -0.270296
C        2.470992    0.695560   -0.422413
H        3.502812    0.685720   -0.750692
O        0.419105    1.747539    0.136057
O        1.831087   -0.583689   -0.412754
C        2.617357   -1.627741    0.177463
H        3.563637   -1.715179   -0.369768
H        2.821665   -1.411048    1.231998
H        2.047962   -2.552308    0.079332
Pd      -0.234483   -0.246175    0.121304
C       -2.047849    0.206248    1.191363
C       -2.302288    0.437882   -0.158659
H       -1.721777    1.020182    1.832841
H       -2.434202   -0.682230    1.682786
H       -0.695361   -1.747036    0.128133
H       -2.100987    1.438582   -0.538897
C       -3.142025   -0.449966   -1.035467
H       -3.261663   -1.449048   -0.607616
H       -4.137811    0.000910   -1.155241
H       -2.708920   -0.547861   -2.036048

25
Pd-G-t_055, G=-818.937768 a.u.
C        0.973882    2.260098   -0.242183
H        1.123788    3.343680   -0.370768
C        2.077234    1.440911   -0.324963
H        3.069639    1.842764   -0.511051
O       -0.249546    1.902319   -0.025296
C        2.788747   -0.945792    1.291222
H        2.502971   -0.440723    2.217462
H        2.624811   -2.021519    1.409101
H        3.852548   -0.762521    1.099746
C        2.391975   -1.249991   -1.542780
H        1.851106   -0.941091   -2.440972
H        3.462002   -1.061873   -1.689924
H        2.234218   -2.321484   -1.385080
P        1.761433   -0.288919   -0.096554
Pd      -0.498765   -0.225476    0.230041
C       -2.647458   -0.230438    1.167275
C       -2.808104    0.231207   -0.106838
H       -2.435508    0.451999    1.986237
H       -2.884080   -1.257154    1.430935
H       -0.527391   -1.785088    0.387926
H       -2.668259    1.295269   -0.290627
C       -3.324096   -0.587709   -1.256981
H       -3.357769   -1.653808   -1.013268
H       -4.339559   -0.259007   -1.519565
H       -2.703537   -0.452050   -2.149882

21
Pd-G-t_056, G=-835.865538 a.u.
C        2.372165    1.100621   -0.399133
H        3.373026    1.381960   -0.705654
C        1.443375    1.997618    0.048483
H        1.771151    3.042468    0.157506
O        0.204560    1.768172    0.355874
S        1.872790   -0.577147   -0.682480
C        2.634765   -1.519006    0.713589
H        2.354209   -1.075395    1.669642
H        2.280601   -2.551116    0.651816
H        3.720353   -1.492966    0.589517
Pd      -0.366562   -0.256912    0.056114
C       -2.228114   -0.044465    1.264939
C       -2.537461    0.421788    0.004763
H       -1.862627    0.635961    2.028983
H       -2.552811   -1.028341    1.591880
H       -0.737609   -1.757696   -0.171303
H       -2.345838    1.473646   -0.204065
C       -3.353804   -0.324771   -1.012857
H       -3.450313   -1.384031   -0.758706
H       -4.359964    0.115385   -1.064132
H       -2.914993   -0.243668   -2.012756

21
Pd-G-t_057, G=-897.610675 a.u.
C       -2.505828    1.222042    0.300213
H       -3.312657    1.924722    0.454080
C       -2.675237   -0.096514    0.280220
H       -3.661829   -0.528508    0.418241
O       -1.653442   -0.998313    0.103829
C       -2.066367   -2.396346    0.013383
H       -2.668467   -2.536409   -0.887280
H       -1.151319   -2.980467   -0.043865
H       -2.629254   -2.660387    0.911652
Cl      -0.937670    1.986087    0.080965
Pd       0.411097   -0.254045   -0.211759
C        2.303289    0.358408   -1.086380
C        2.493531    0.458851    0.292865
H        2.007029    1.226504   -1.671612
H        2.743474   -0.465131   -1.642830
H        1.040381   -1.627165   -0.375725
H        2.258525    1.412491    0.767952
C        3.295420   -0.496149    1.125509
H        3.488723   -1.440657    0.610813
H        4.260003   -0.019022    1.350221
H        2.814020   -0.698645    2.087355

21
Pd-G-t_058, G=-537.241773 a.u.
C       -2.172872    1.650893    0.290734
H       -2.734461    2.563491    0.425685
C       -2.633821    0.407693    0.340703
H       -3.680762    0.194863    0.526358
O       -1.796393   -0.680077    0.198156
C       -2.454603   -1.958082   -0.040411
H       -2.921086   -1.950960   -1.028428
H       -1.675101   -2.715068    0.012828
H       -3.196329   -2.125932    0.744286
F       -0.830950    1.873580    0.056203
Pd       0.317197   -0.171509   -0.192465
C        2.209851    0.348097   -1.105970
C        2.428330    0.448186    0.269414
H        1.934548    1.225204   -1.689115
H        2.609229   -0.493169   -1.667032
H        0.855624   -1.574087   -0.338236
H        2.230796    1.412182    0.742420
C        3.212094   -0.528947    1.093673
H        3.365638   -1.481794    0.580936
H        4.195846   -0.083450    1.299066
H        2.740839   -0.710512    2.064691

29
Pd-G-t_059, G=-858.590894 a.u.
C       -1.430446    2.105350    0.398369
H       -1.720448    3.135686    0.592268
C       -2.307534    1.094161    0.375133
H       -3.354490    1.314766    0.567953
O       -0.087650    1.923273    0.193113
C       -2.734775   -1.175762   -1.424972
H       -2.476496   -0.571275   -2.298206
H       -2.485318   -2.220254   -1.634468
H       -3.810076   -1.094851   -1.233688
C        0.702644    3.131654    0.086105
H        0.409273    3.693359   -0.804961
H        0.575389    3.739075    0.986450
H        1.740615    2.813495    0.000984
C       -2.369747   -1.634467    1.434723
H       -2.117149   -2.682016    1.245493
H       -1.883399   -1.317328    2.360736
H       -3.455376   -1.542047    1.546083
P       -1.777339   -0.602227    0.034768
Pd       0.494976   -0.323616   -0.221107
C        2.653008   -0.167955   -1.098221
C        2.875826   -0.232747    0.249058
H        2.561479    0.786899   -1.611370
H        2.765894   -1.046252   -1.728426
H        0.553044   -1.833013   -0.460583
H        2.902034    0.700730    0.814212
C        3.296966   -1.460502    1.002950
H        3.213074   -2.364500    0.394000
H        4.345686   -1.345291    1.308971
H        2.712999   -1.591998    1.920181

21
Pd-G-t_060, G=-835.842774 a.u.
C       -2.221424    1.435398    0.306405
H       -2.961268    2.215350    0.472898
C       -2.633892    0.168616    0.402489
H       -3.641475   -0.156069    0.641196
O       -1.711427   -0.888797    0.281060
C       -2.278394   -2.132007   -0.162093
H       -2.632658   -2.044762   -1.194829
H       -1.489478   -2.878656   -0.093272
H       -3.111524   -2.403776    0.496466
S       -0.583253    1.964238   -0.044847
Pd       0.332564   -0.298438   -0.158468
C        2.193227    0.193173   -1.141581
C        2.397624    0.389419    0.224203
H        1.925985    1.026033   -1.785042
H        2.583326   -0.693258   -1.632893
H        0.853520   -1.799699   -0.245223
H        2.232303    1.388410    0.623167
C        3.176622   -0.543419    1.110894
H        3.277790   -1.537078    0.666312
H        4.181070   -0.126260    1.274549
H        2.705377   -0.646593    2.093376

25
Pd-G-t_061, G=-875.501924 a.u.
C       -2.481858    0.550381    0.693367
H       -3.383079    1.025407    1.066428
C       -2.500281   -0.748338    0.387160
H       -3.392826   -1.358198    0.497104
O       -1.404709   -1.421928   -0.100972
C       -1.560572   -2.863621   -0.253703
H       -2.460387   -3.065046   -0.839850
H       -0.678588   -3.208837   -0.787302
H       -1.621311   -3.328543    0.733223
S       -1.012428    1.553057    0.623997
C       -1.403384    2.696035   -0.766549
H       -2.288817    3.278872   -0.503918
H       -0.550106    3.371166   -0.868480
H       -1.566723    2.143794   -1.692821
Pd       0.498934   -0.313431   -0.243394
C        2.282293    0.726871   -0.944439
C        2.482385    0.547228    0.423073
H        1.877331    1.660663   -1.326955
H        2.807280    0.103728   -1.663204
H        1.306927   -1.535209   -0.729033
H        2.146220    1.338702    1.093142
C        3.402475   -0.467998    1.032716
H        3.691753   -1.247622    0.323743
H        4.309910    0.054549    1.367669
H        2.961633   -0.932429    1.920442

21
Pd-G-t_062, G=-1101.775185 a.u.
C       -1.605297    2.137951   -0.081925
H       -2.032642    3.140886   -0.117224
C       -2.516668    1.042355    0.056385
H       -3.584378    1.242552    0.115378
S        0.051711    2.038434   -0.196760
P       -1.868584   -0.515131    0.132160
C       -3.154844   -1.798137    0.286387
H       -4.150924   -1.352813    0.349310
H       -3.098845   -2.464812   -0.582156
H       -2.956280   -2.398366    1.181567
Pd       0.384688   -0.486234   -0.089073
C        2.503160   -1.371161   -0.560560
C        2.712882   -0.040701   -0.277599
H        2.364471   -1.710450   -1.583641
H        2.706527   -2.136387    0.183987
H        0.380267   -2.046766   -0.021987
H        2.706284    0.661775   -1.111391
C        3.229075    0.476948    1.035977
H        3.128811   -0.259385    1.838453
H        4.296372    0.712110    0.920884
H        2.736244    1.406887    1.337974

25
Pd-G-t_063, G=-1203.688944 a.u.
C       -1.874610    2.072433    0.332074
H       -2.362805    3.028123    0.486752
C       -2.487369    0.891895    0.311583
H       -3.566983    0.894253    0.464086
P       -1.656346   -0.711241    0.046028
C       -2.518930   -1.456715   -1.395112
H       -2.126150   -2.463897   -1.563420
H       -3.596739   -1.517496   -1.211736
H       -2.335658   -0.856300   -2.290038
C       -2.139303   -1.738815    1.490909
H       -1.740757   -2.749102    1.358771
H       -1.719744   -1.314475    2.406796
H       -3.229355   -1.792060    1.580639
Cl      -0.135408    2.285474    0.105599
Pd       0.588291   -0.229333   -0.221427
C        2.720560   -0.071600   -1.147493
C        2.957341    0.127282    0.186007
H        2.551578    0.767196   -1.819283
H        2.904343   -1.037481   -1.610797
H        0.750658   -1.745756   -0.373813
H        2.919074    1.149110    0.567326
C        3.470860   -0.909310    1.141215
H        3.446769   -1.914127    0.711106
H        4.511381   -0.666797    1.397059
H        2.908822   -0.907333    2.081493

25
Pd-G-t_064, G=-1141.922856 a.u.
C       -1.249871    2.309247   -0.080085
H       -1.514218    3.367644   -0.107893
C       -2.235399    1.396064    0.089488
H       -3.276804    1.695294    0.201042
P       -1.780073   -0.339385    0.123238
C       -2.769906   -1.181702   -1.187039
H       -2.596900   -2.261202   -1.147769
H       -3.838906   -0.979689   -1.054261
H       -2.455337   -0.810815   -2.166075
C       -2.467034   -1.047583    1.682728
H       -2.300625   -2.128508    1.705884
H       -1.955797   -0.595295    2.536625
H       -3.541183   -0.843725    1.759661
S        0.455821    1.996978   -0.267845
Pd       0.479720   -0.464893   -0.125215
C        2.542028   -1.459303   -0.537373
C        2.835983   -0.150282   -0.256119
H        2.386343   -1.795544   -1.558289
H        2.666837   -2.234375    0.213048
H        0.223378   -2.032288   -0.000503
H        2.883267    0.557360   -1.081801
C        3.364160    0.333552    1.068940
H        3.200599   -0.404525    1.860920
H        4.445654    0.513569    0.988443
H        2.894733    1.276352    1.364591

29
Pd-G-t_065, G=-1181.579118 a.u.
C       -1.642378    2.092380   -0.082352
H       -2.034244    3.107779   -0.071861
C       -2.429438    1.030920    0.123414
H       -3.495992    1.185589    0.288940
P       -1.784242   -0.676174    0.149509
C       -2.748133   -1.591092   -1.120163
H       -2.468368   -2.648137   -1.089082
H       -3.822731   -1.497652   -0.931044
H       -2.519570   -1.198452   -2.114398
C       -2.335967   -1.367712    1.760613
H       -2.046709   -2.421473    1.813546
H       -1.852921   -0.831726    2.581729
H       -3.423234   -1.287204    1.864319
S        0.085803    1.976823   -0.527498
C        0.849971    3.061377    0.744199
H        1.911507    3.135210    0.497837
H        0.402661    4.055970    0.677317
H        0.720145    2.646189    1.744423
Pd       0.482956   -0.504062   -0.205081
C        2.570274   -0.962320   -1.177355
C        2.902362   -0.359052    0.003714
H        2.463583   -0.385394   -2.092926
H        2.598971   -2.043067   -1.281837
H        0.445976   -2.051386   -0.044557
H        3.034836    0.723112    0.005362
C        3.320142   -1.076905    1.254561
H        3.122322   -2.150463    1.194809
H        4.398246   -0.931363    1.407227
H        2.819362   -0.672837    2.141483

17
Pd-G-t_066, G=-1180.972578 a.u.
C       -2.773953   -0.338480    0.253376
H       -3.787469   -0.719491    0.381382
C       -2.654986    0.991960    0.277746
H       -3.454632    1.706941    0.411635
S       -1.571958   -1.598018    0.053908
Cl      -1.080416    1.792768    0.083137
Pd       0.383003   -0.339680   -0.194505
C        2.237164    0.583191   -1.092201
C        2.401997    0.669908    0.273032
H        1.821507    1.409725   -1.662406
H        2.728291   -0.197866   -1.665906
H        1.045214   -1.712270   -0.349396
H        2.066137    1.578567    0.773260
C        3.279417   -0.235668    1.095130
H        3.554779   -1.140178    0.545338
H        4.200923    0.298054    1.367835
H        2.787688   -0.532474    2.027146

21
Pd-G-t_067, G=-1158.854849 a.u.
C       -2.587717    0.370587    0.713385
C       -2.590881   -0.929864    0.365000
S       -1.108949    1.355665    0.647393
S       -1.283130   -1.915365   -0.255886
C       -1.452279    2.444436   -0.796758
H       -2.325315    3.065164   -0.580713
H       -0.581565    3.090577   -0.939657
H       -1.625587    1.842839   -1.690459
H       -3.467958    0.863523    1.115545
H       -3.526812   -1.478813    0.479645
Pd       0.491626   -0.391234   -0.232224
C        2.220317    0.913757   -0.903413
C        2.418396    0.695547    0.441331
H        1.716898    1.808817   -1.258648
H        2.763217    0.340202   -1.648931
H        1.313741   -1.599178   -0.766333
H        2.015547    1.423774    1.144644
C        3.394856   -0.292867    1.019056
H        3.734248   -1.011209    0.267689
H        4.270984    0.244494    1.409733
H        2.954898   -0.847819    1.854089

21
Pd-G-t_068, G=-1220.608962 a.u.
C        2.698995    0.395184   -0.377937
H        3.760159    0.210506   -0.530694
C        2.296149    1.644380   -0.163730
H        2.967718    2.494442   -0.130627
S        1.652897   -1.032027   -0.593094
C        2.330033   -2.170889    0.686407
H        1.754902   -3.095434    0.605272
H        3.376971   -2.369700    0.446933
H        2.228873   -1.742199    1.683274
Cl       0.624634    2.122723    0.097049
Pd      -0.506128   -0.255147    0.110533
C       -2.428295    0.132686    1.201765
C       -2.750273    0.384926   -0.117781
H       -2.119934    0.937807    1.865088
H       -2.731617   -0.796147    1.678153
H       -0.981009   -1.703143    0.120287
H       -2.609550    1.400543   -0.491566
C       -3.517388   -0.537579   -1.016640
H       -3.602940   -1.545759   -0.603201
H       -4.529018   -0.127469   -1.144468
H       -3.073120   -0.592786   -2.015780

23
Pd-G-t_069, G=-1035.961920 a.u.
C       -1.790001    0.813127    0.014784
C       -2.050660   -0.550275    0.081903
C       -3.363316   -1.005940    0.171773
C       -4.399955   -0.070702    0.192969
C       -4.125413    1.297190    0.124865
C       -2.807884    1.751170    0.034237
H       -3.567596   -2.070060    0.223869
H       -5.424927   -0.419361    0.262547
H       -4.935912    2.018149    0.141013
H       -2.563050    2.806550   -0.021199
F       -0.487417    1.259470   -0.076402
Cl      -0.726983   -1.736553    0.060416
Pd       1.299669   -0.287970   -0.222437
C        2.991544    0.829076   -1.016183
C        3.067404    1.001698    0.365807
H        2.482820    1.562273   -1.639739
H        3.680242    0.160687   -1.527186
H        2.280346   -1.429960   -0.303453
H        2.529926    1.847618    0.798854
C        4.060773    0.333225    1.267761
H        4.553027   -0.518518    0.791727
H        4.828492    1.074675    1.531267
H        3.602393    0.009351    2.207431

25
Pd-G-t_070, G=-1012.635720 a.u.
C       -4.139104    1.260133    0.157323
C       -4.800025    0.008766    0.200848
C       -4.223591   -1.242291    0.170472
C       -2.793949    1.554816    0.073633
C       -2.848564   -1.555039    0.089535
C       -1.636592    0.712979    0.003203
C       -1.768581   -0.711544    0.019972
H       -4.792228    2.128479    0.194917
H       -5.884032    0.045697    0.265983
H       -4.891585   -2.097628    0.213550
H       -2.550021    2.613589    0.055183
H       -2.588690   -2.610670    0.079274
F       -0.581132   -1.404596   -0.046757
S       -0.119416    1.498722   -0.099925
Pd       1.516923   -0.400463   -0.224936
C        3.349960    0.464647   -0.975314
C        3.364381    0.688976    0.407856
H        2.979476    1.229114   -1.654140
H        3.989015   -0.297588   -1.412048
H        2.421315   -1.653846   -0.288657
H        2.934187    1.621954    0.771823
C        4.224413   -0.053925    1.385872
H        4.610645   -0.989903    0.975029
H        5.075118    0.591559    1.648079
H        3.689093   -0.262759    2.317291

23
Pd-G-t_071, G=-974.217216 a.u.
C       -1.736374    0.803729    0.008467
C       -1.907019   -0.579568    0.064226
C       -3.243451   -1.017867    0.160740
C       -4.305571   -0.117264    0.198320
C       -4.075890    1.260583    0.139758
C       -2.765281    1.729564    0.042905
H       -3.432084   -2.086434    0.206309
H       -5.321201   -0.495705    0.273020
H       -4.902279    1.963910    0.167568
H       -2.532551    2.788501   -0.006670
F       -0.444615    1.314725   -0.090178
S       -0.587775   -1.773026    0.032840
Pd       1.211860   -0.320447   -0.192616
C        2.893229    0.905716   -1.035861
C        2.965336    1.049354    0.333898
H        2.352102    1.623975   -1.647140
H        3.560161    0.230276   -1.564728
H        2.084567   -1.564749   -0.257631
H        2.426288    1.881750    0.788655
C        3.964794    0.358597    1.222912
H        4.443066   -0.483853    0.715001
H        4.746906    1.072117    1.518612
H        3.496767   -0.010411    2.141307

27
Pd-G-t_072, G=-1013.862624 a.u.
C        1.708560   -0.949232    0.255772
C        1.959281    0.363137   -0.143006
C        3.291846    0.737117   -0.369183
C        4.321446   -0.182267   -0.169846
C        4.031338   -1.485987    0.240577
C        2.709306   -1.883709    0.454101
H        3.513519    1.745177   -0.706600
H        5.349065    0.118019   -0.345881
H        4.832360   -2.203148    0.387965
H        2.453297   -2.891431    0.763205
F        0.403657   -1.358649    0.457710
S        0.648044    1.565138   -0.415516
C        0.623104    2.480769    1.186439
H        1.580268    2.994173    1.297438
H       -0.182472    3.214725    1.111603
H        0.447945    1.805384    2.024227
Pd      -1.267693    0.120131   -0.323156
C       -2.972498   -1.192600   -0.957515
C       -3.132789   -1.054786    0.406653
H       -2.415801   -2.030451   -1.372759
H       -3.594745   -0.634016   -1.652046
H       -2.152030    1.243648   -0.819412
H       -2.632079   -1.778373    1.052876
C       -4.145214   -0.171165    1.074541
H       -4.584952    0.552112    0.382906
H       -4.950758   -0.805748    1.469259
H       -3.717631    0.361862    1.930030

29
Pd-G-t_073, G=-1069.432780 a.u.
C        4.641721   -0.226900    0.535606
C        3.985108   -1.422428    0.615766
C        2.644902   -1.704936    0.218106
C        4.110069    0.994158    0.025889
C        1.627855   -0.856397   -0.116418
C        2.818330    1.337714   -0.255551
C        1.567666    0.603668   -0.095249
H        5.688805   -0.210789    0.825077
H        4.548308   -2.282869    0.965985
H        2.391406   -2.761489    0.200957
H        4.843611    1.776717   -0.154644
H        2.688128    2.337812   -0.654002
N        0.417181    1.241737   -0.019053
C        0.427718    2.711732    0.076131
H        0.579414    3.168870   -0.910556
H       -0.534267    3.045267    0.457149
H        1.210190    3.064355    0.756614
Cl       0.127223   -1.694829   -0.584267
Pd      -1.454968    0.282353   -0.166196
C       -3.434474   -0.426045   -0.888226
C       -3.369216   -0.834755    0.431485
H       -3.145265   -1.094162   -1.696271
H       -4.025028    0.440839   -1.172182
H       -2.215219    1.579506    0.064488
H       -2.958524   -1.824020    0.638611
C       -4.083942   -0.178526    1.577691
H       -4.458608    0.814692    1.316917
H       -4.938817   -0.808591    1.859768
H       -3.443088   -0.098171    2.461614

29
Pd-G-t_074, G=-709.077390 a.u.
C        4.626578   -0.500826    0.180174
C        3.917228   -1.668635    0.125488
C        2.504191   -1.814991    0.043191
C        4.099541    0.823512    0.165833
C        1.530751   -0.867092   -0.000510
C        2.809919    1.281714    0.099944
C        1.539567    0.586097    0.021542
H        5.708344   -0.579226    0.240102
H        4.477098   -2.599005    0.145573
H        2.125529   -2.833425    0.009455
H        4.851268    1.607931    0.214557
H        2.722440    2.360529    0.104188
N        0.387055    1.234705   -0.029158
C        0.383914    2.704553    0.008746
H        0.906963    3.127149   -0.858483
H       -0.643588    3.057105   -0.011507
H        0.854939    3.080886    0.925375
F        0.264254   -1.408955   -0.079220
Pd      -1.418397    0.181219   -0.206010
C       -3.209816   -0.843684   -1.004479
C       -3.286629   -0.994888    0.368827
H       -2.754159   -1.611450   -1.626564
H       -3.832332   -0.117000   -1.520008
H       -2.281497    1.417368   -0.289525
H       -2.817594   -1.876570    0.809741
C       -4.211329   -0.232649    1.274673
H       -4.637427    0.646894    0.784954
H       -5.035295   -0.897290    1.568708
H       -3.709594    0.079036    2.196385

37
Pd-G-t_075, G=-743.744634 a.u.
C        3.746366   -1.336421   -0.752290
C        2.403398   -1.587015   -0.325075
C        1.435122   -0.731890    0.124339
C        4.503461   -0.219181   -0.545618
C        1.548400    0.735231    0.181706
C        4.088182    0.967445    0.131124
C        2.827039    1.369834    0.462391
H        4.236444   -2.182205   -1.227578
H        2.124136   -2.632102   -0.396080
H        5.539914   -0.250118   -0.870110
H        4.885112    1.661360    0.389495
C        0.501453    2.909384    0.109380
H        1.307952    3.298403   -0.522970
H       -0.446462    3.307267   -0.244596
H        0.658249    3.264383    1.136808
H        2.752412    2.333256    0.956894
C       -0.197882   -2.605442    0.091765
H       -0.088633   -2.683917   -0.991793
H        0.430221   -3.361636    0.580870
H       -1.235520   -2.813528    0.361259
C       -0.004358   -1.150086    2.023542
H        0.185871   -0.130363    2.359667
H       -1.021509   -1.429111    2.306582
H        0.705530   -1.833073    2.507334
N        0.447099    1.443802    0.061813
N        0.126158   -1.232779    0.534194
Pd      -1.304490    0.377013   -0.281436
C       -2.951589   -0.724233   -1.306655
C       -3.358133   -0.606970    0.007160
H       -2.446281   -1.619724   -1.659178
H       -3.354235   -0.069274   -2.074122
H       -2.069239    1.616553   -0.776434
H       -3.108461   -1.418116    0.692681
C       -4.386201    0.366018    0.513264
H       -4.592174    1.157793   -0.211319
H       -5.320205   -0.179427    0.706635
H       -4.080911    0.823785    1.459770

27
Pd-G-t_076, G=-645.784366 a.u.
C        3.901945   -1.399135    0.150695
C        2.647121   -1.898729    0.028914
C        1.518576   -0.994474   -0.022366
C        1.783287    0.506209    0.060858
C        3.162588    0.949499    0.189705
C        4.158797    0.032507    0.231248
H        4.752605   -2.073290    0.190325
H        2.439055   -2.961332   -0.033049
H        3.393536    2.005213    0.250928
H        5.188840    0.361817    0.326782
O        0.349458   -1.405825   -0.131740
N        0.721248    1.256774    0.006300
C        0.760149    2.713998    0.067121
H        0.307111    3.101716   -0.851092
H        0.127920    3.033010    0.901672
H        1.761195    3.129633    0.185523
Pd      -1.126732    0.247202   -0.212554
C       -2.954750   -0.713008   -1.039070
C       -2.973819   -1.016539    0.309000
H       -2.498643   -1.393805   -1.754697
H       -3.608726    0.053524   -1.445714
H       -1.994519    1.506173   -0.247799
H       -2.458154   -1.922203    0.631751
C       -3.859052   -0.364192    1.329204
H       -4.314965    0.555910    0.954839
H       -4.661623   -1.068249    1.590304
H       -3.317404   -0.147043    2.255665

29
Pd-G-t_077, G=-684.698381 a.u.
C        3.685399   -1.785023    0.103969
C        2.300873   -1.868316    0.003580
C        1.288145   -0.879816   -0.046162
C        4.501747   -0.659735    0.187479
C        1.505711    0.590759    0.023485
C        4.068445    0.667667    0.189562
C        2.786922    1.201832    0.119723
H        4.198924   -2.745277    0.116701
H        1.880209   -2.869428   -0.052788
H        5.573310   -0.827798    0.256337
H        4.858356    1.414529    0.257879
O        0.078397   -1.295436   -0.157029
N        0.380387    1.321484   -0.013943
H        2.767689    2.285195    0.142878
C        0.453708    2.774982    0.057959
H        0.938427    3.112302    0.986622
H        1.015677    3.197974   -0.788598
H       -0.555259    3.180649    0.032876
Pd      -1.362507    0.259530   -0.200607
C       -3.052936   -0.889870   -1.021566
C       -3.057658   -1.091186    0.347497
H       -2.537552   -1.582422   -1.681664
H       -3.760332   -0.209883   -1.487546
H       -2.307174    1.491571   -0.226457
H       -2.489533   -1.936210    0.735832
C       -4.034323   -0.461408    1.304216
H       -4.538429    0.400558    0.858161
H       -4.796547   -1.201174    1.588690
H       -3.538546   -0.135193    2.224364

33
Pd-G-t_078, G=-724.335557 a.u.
C        3.967916   -1.378068   -0.187122
C        2.570250   -1.622554   -0.090297
C        1.511058   -0.763877    0.065796
C        4.643773   -0.204012    0.006341
C        1.525167    0.705748    0.080468
C        4.062866    1.047066    0.341329
C        2.746172    1.424012    0.378990
H        4.564630   -2.260175   -0.403225
H        2.313416   -2.671540   -0.178600
H        5.727394   -0.232963   -0.061660
H        4.770134    1.834663    0.591478
O        0.232819   -1.268250    0.172671
N        0.388570    1.354165   -0.111747
H        2.584311    2.454661    0.671017
C        0.387478    2.822516   -0.159453
H       -0.566860    3.160970   -0.554838
H        0.513107    3.253101    0.843015
H        1.184772    3.201223   -0.809320
C        0.015576   -2.687296    0.310970
H        0.597171   -3.076837    1.150551
H       -1.047449   -2.801024    0.516960
H        0.271109   -3.209228   -0.615571
Pd      -1.389525    0.288270   -0.230270
C       -3.168364   -0.822141   -0.965029
C       -3.347368   -0.713707    0.401181
H       -2.715106   -1.707807   -1.404879
H       -3.711622   -0.177000   -1.650175
H       -2.233893    1.519306   -0.505492
H       -2.964705   -1.515887    1.034551
C       -4.296573    0.234265    1.079485
H       -4.644401    1.020666    0.404676
H       -5.169901   -0.334738    1.426703
H       -3.844193    0.697334    1.962114

37
Pd-G-t_079, G=-1030.379714 a.u.
C       -3.953076    0.972008   -0.917308
C       -2.636313    1.369193   -0.514848
C       -1.603889    0.632287   -0.001176
C       -4.608199   -0.177972   -0.582876
C       -1.587853   -0.823048    0.194592
C       -4.101934   -1.235479    0.237800
C       -2.815459   -1.504943    0.598573
H       -4.510405    1.716286   -1.480512
H       -2.439813    2.426582   -0.672955
H       -5.642643   -0.275040   -0.901832
H       -4.849515   -1.935382    0.605297
C       -0.438606   -2.929788    0.337000
H       -1.272081   -3.412494   -0.185632
H        0.495657   -3.336614   -0.039270
H       -0.509287   -3.167023    1.407079
H       -2.671203   -2.370575    1.237553
C        0.006916    3.111579   -0.325464
H       -0.079820    3.058611   -1.414556
H       -0.798325    3.734858    0.077104
H        0.959720    3.593670   -0.082578
C       -0.082363    1.724926    2.222852
H       -0.169345    0.771418    2.751100
H        0.835301    2.218954    2.558012
H       -0.940914    2.356657    2.471634
N       -0.445135   -1.473410    0.121826
P        0.023507    1.419062    0.401129
Pd       1.380789   -0.486253   -0.298326
C        3.154193    0.292793   -1.428446
C        3.491912    0.424571   -0.096945
H        2.722653    1.123892   -1.979898
H        3.543810   -0.528916   -2.021314
H        2.031145   -1.849495   -0.726326
H        3.282328    1.376278    0.390124
C        4.396435   -0.507687    0.657289
H        4.545436   -1.450858    0.125590
H        5.373377   -0.022018    0.789352
H        4.010353   -0.723848    1.659029

27
Pd-G-t_080, G=-968.750780 a.u.
C        1.735460   -0.918854    0.058397
C        1.804080    0.583025    0.056784
C        3.126733    1.196179    0.081926
C        4.243346    0.427928    0.103766
C        4.165044   -1.014368    0.111224
C        2.962379   -1.656746    0.083118
H        3.220164    2.273074    0.053535
H        5.221843    0.897938    0.107037
H        5.085884   -1.589242    0.134180
H        2.904762   -2.739935    0.082815
N        0.679574    1.251980    0.028924
C        0.628505    2.712170    0.091397
H        1.562612    3.178426    0.404522
H        0.337204    3.089880   -0.895679
H       -0.164304    2.987966    0.790819
S        0.277067   -1.740233    0.063244
Pd      -1.174520    0.261137   -0.194270
C       -3.064232   -0.545900   -1.097268
C       -3.184025   -0.813738    0.251542
H       -2.656831   -1.289422   -1.778527
H       -3.602357    0.282521   -1.548544
H       -1.936953    1.596202   -0.418851
H       -2.813372   -1.771659    0.617113
C       -4.015722   -0.023563    1.217291
H       -4.329072    0.937996    0.802941
H       -4.913949   -0.608767    1.460181
H       -3.487224    0.145806    2.161441

29
Pd-G-t_081, G=-1007.667805 a.u.
C        4.694219   -0.242779    0.178226
C        4.039330   -1.440883   -0.036659
C        2.660059   -1.701431   -0.068786
C        4.073830    0.997922    0.399889
C        1.533423   -0.875790    0.009264
C        2.739517    1.347576    0.344053
C        1.550462    0.600222    0.030034
H        5.780546   -0.262622    0.211330
H        4.669183   -2.319222   -0.165427
H        2.408790   -2.753638   -0.179666
H        4.745671    1.818900    0.645874
H        2.556150    2.389622    0.577614
N        0.403420    1.243847   -0.195793
C        0.413552    2.705366   -0.293385
H        1.234756    3.060530   -0.930484
H       -0.528099    3.031059   -0.727392
H        0.513405    3.180897    0.694129
S        0.000902   -1.692105    0.027976
Pd      -1.418601    0.250365   -0.220044
C       -3.278523   -0.718229   -0.932664
C       -3.294954   -0.807493    0.447537
H       -2.899163   -1.535332   -1.539436
H       -3.868933    0.034011   -1.447031
H       -2.237444    1.594078   -0.359754
H       -2.884968   -1.706329    0.905494
C       -4.132516    0.055553    1.352553
H       -4.488000    0.952986    0.838983
H       -5.003563   -0.519165    1.699708
H       -3.571463    0.363954    2.240657

33
Pd-G-t_082, G=-1047.320409 a.u.
C        4.472553   -0.053395    0.974487
C        3.752263   -1.174376    1.271260
C        2.467887   -1.540128    0.756732
C        4.081359    0.999078    0.087618
C        1.526407   -0.789018    0.105916
C        2.849443    1.292398   -0.417733
C        1.560218    0.652553   -0.165876
H        5.472952    0.022893    1.392224
H        4.224087   -1.918847    1.906928
H        2.191909   -2.577159    0.933663
H        4.880509    1.675823   -0.207055
H        2.804635    2.151668   -1.079450
N        0.436885    1.326541   -0.279875
C        0.490549    2.775182   -0.533647
H        0.700216    2.979430   -1.592146
H       -0.476012    3.209746   -0.292680
H        1.258097    3.261111    0.078707
S        0.014609   -1.674006   -0.350526
C        0.216274   -1.807308   -2.176519
H       -0.684792   -2.298636   -2.551467
H        0.314736   -0.820743   -2.632205
H        1.087412   -2.427931   -2.394550
Pd      -1.432270    0.366209   -0.117604
C       -3.503742   -0.384479   -0.492081
C       -3.263322   -0.645633    0.842716
H       -3.337182   -1.148322   -1.247618
H       -4.114634    0.462169   -0.791690
H       -2.168344    1.719000    0.004295
H       -2.843996   -1.617439    1.104067
C       -3.797019    0.162557    1.990110
H       -4.182305    1.132771    1.666253
H       -4.616104   -0.398669    2.461027
H       -3.035935    0.321227    2.761101

27
Pd-G-t_083, G=-1030.975915 a.u.
C        1.835740   -0.848960    0.098061
C        1.747843    0.567005    0.052197
C        3.020195    1.210903    0.001483
C        4.216493    0.503221    0.025910
C        4.238014   -0.891453    0.092854
C        3.019094   -1.570022    0.126041
H        3.056638    2.291076   -0.061938
H        5.151043    1.057552   -0.013739
H        5.172503   -1.442739    0.110262
H        2.983595   -2.654272    0.167751
N        0.558172    1.246495    0.086510
C        0.638599    2.702252    0.106777
H        1.053071    3.119870   -0.825875
H       -0.357276    3.118679    0.247835
H        1.269899    3.054969    0.936939
Cl       0.315276   -1.796930    0.127788
Pd      -1.193891    0.255621   -0.196614
C       -2.980575   -0.707348   -1.078448
C       -3.150931   -0.759773    0.294715
H       -2.558777   -1.547900   -1.623277
H       -3.507062    0.031347   -1.676161
H       -1.907916    1.579465   -0.477669
H       -2.809136   -1.652545    0.818998
C       -4.073446    0.134746    1.080009
H       -4.358494    1.022656    0.508325
H       -4.988156   -0.417971    1.338169
H       -3.613993    0.460148    2.019086

35
Pd-G-t_084, G=-705.269532 a.u.
C       -3.104203   -0.898686    0.200963
C       -1.795270   -0.449305    0.063134
C       -1.474892    0.938647    0.019182
C       -2.579065    1.833023    0.132740
C       -3.882051    1.369217    0.273196
C       -4.167053    0.001841    0.309171
H       -3.309192   -1.966384    0.225769
H       -2.399301    2.901727    0.111018
H       -4.690971    2.092025    0.356994
H       -5.185007   -0.358576    0.419248
C        0.097049    2.739620   -0.196813
H        1.167547    2.906970   -0.356791
H       -0.430714    3.236679   -1.029751
H       -0.180838    3.280576    0.725882
C       -0.603231   -2.299723    1.140441
H        0.255869   -2.965763    1.044173
H       -0.485414   -1.679604    2.030619
H       -1.518737   -2.897348    1.240431
N       -0.177177    1.324228   -0.129388
N       -0.677643   -1.416720   -0.057601
C       -0.829273   -2.246011   -1.287206
H        0.026835   -2.916854   -1.378860
H       -1.754129   -2.835990   -1.243371
H       -0.869596   -1.586658   -2.155879
Pd       1.158473   -0.291666   -0.208904
C        2.951255    0.742481   -0.953055
C        2.986460    0.840176    0.427594
H        2.520154    1.534080   -1.558983
H        3.577030    0.022618   -1.472120
H        2.039310   -1.611528   -0.279006
H        2.528991    1.711946    0.891551
C        3.897854    0.038558    1.317917
H        4.298927   -0.837832    0.802385
H        4.737612    0.671958    1.639368
H        3.380096   -0.296978    2.222225

29
Pd-G-t_085, G=-684.698381 a.u.
C        3.685371   -1.785054    0.104052
C        2.300839   -1.868331    0.003634
C        1.288143   -0.879818   -0.046231
C        4.501736   -0.659781    0.187472
C        1.505731    0.590759    0.023375
C        4.068463    0.667639    0.189431
C        2.786960    1.201826    0.119549
H        4.198874   -2.745320    0.116871
H        1.880167   -2.869441   -0.052688
H        5.573297   -0.827850    0.256350
H        4.858402    1.414481    0.257659
O        0.078378   -1.295408   -0.157083
N        0.380413    1.321483   -0.013843
C        0.453718    2.774973    0.058203
H        1.015453    3.198067   -0.788459
H       -0.555275    3.180584    0.033417
H        0.938659    3.112220    0.986778
H        2.767739    2.285190    0.142627
Pd      -1.362521    0.259559   -0.200577
C       -3.052994   -0.889630   -1.021678
C       -3.057632   -1.091245    0.347343
H       -2.537708   -1.582066   -1.681974
H       -3.760439   -0.209558   -1.487463
H       -2.307193    1.491606   -0.226374
H       -2.489480   -1.936346    0.735469
C       -4.034219   -0.461634    1.304252
H       -4.538331    0.400433    0.858399
H       -4.796449   -1.201431    1.588639
H       -3.538370   -0.135610    2.224430

31
Pd-G-t_086, G=-685.864978 a.u.
C        2.792286   -1.574182    0.138009
C        1.662693   -0.776310    0.049291
C        1.719738    0.647273    0.036106
C        3.020295    1.203895    0.106736
C        4.160240    0.403384    0.193857
C        4.062339   -0.984047    0.211818
H        2.705407   -2.655017    0.148387
H        3.134573    2.280964    0.093900
H        5.135510    0.881100    0.246834
H        4.946473   -1.610280    0.278469
C        0.701187    2.835280   -0.038347
H       -0.285233    3.295146   -0.072853
H        1.214390    3.201308    0.866324
H        1.275038    3.195466   -0.908643
C        0.208768   -2.718496   -0.066073
H       -0.861406   -2.910585   -0.155114
H        0.731056   -3.148313   -0.928554
H        0.586473   -3.173022    0.857178
N        0.564444    1.388949   -0.031060
O        0.365445   -1.305588   -0.035222
Pd      -1.152278    0.353463   -0.197974
C       -2.903800   -0.726485   -0.987289
C       -3.005683   -0.756625    0.395936
H       -2.464973   -1.554902   -1.538347
H       -3.504169   -0.036975   -1.574003
H       -1.968978    1.637421   -0.342373
H       -2.591633   -1.617169    0.922812
C       -3.963053    0.081776    1.203371
H       -4.331236    0.937197    0.629825
H       -4.826864   -0.529385    1.502779
H       -3.494390    0.457060    2.118875

35
Pd-G-t_087, G=-991.921942 a.u.
C        3.281260    0.544653    0.250017
C        1.925991    0.234345    0.090169
C        1.461982   -1.123051    0.010105
C        2.479538   -2.124419    0.105862
C        3.816170   -1.789252    0.266101
C        4.244696   -0.455801    0.341197
H        3.588736    1.588431    0.304078
H        2.206301   -3.171956    0.058143
H        4.549247   -2.590695    0.336335
H        5.294494   -0.210333    0.467621
C       -0.233084   -2.784354   -0.275401
H       -1.306696   -2.871802   -0.465451
H        0.279168   -3.287723   -1.113733
H       -0.015873   -3.374453    0.633128
C        0.784488    2.627847    1.395878
H        0.047792    3.431879    1.308007
H        0.584668    2.065377    2.311601
H        1.789119    3.060953    1.456038
N        0.138107   -1.390672   -0.150565
C        1.055702    2.578011   -1.484935
H        0.317782    3.381702   -1.566455
H        2.055328    3.011483   -1.369454
H        1.030397    1.982317   -2.401151
P        0.644380    1.492609   -0.051058
Pd      -1.248069    0.252623   -0.215544
C       -3.191029   -0.824651   -0.938052
C       -3.199443   -0.977881    0.418704
H       -2.730715   -1.563434   -1.587815
H       -3.787752   -0.054575   -1.418011
H       -2.082600    1.601020   -0.259118
H       -2.700648   -1.845595    0.846970
C       -4.027069   -0.161795    1.372524
H       -4.454757    0.718367    0.884861
H       -4.847808   -0.778505    1.766035
H       -3.432660    0.170548    2.230180

29
Pd-G-t_088, G=-1007.667948 a.u.
C        4.114917    0.954325   -0.057593
C        4.682108   -0.296004    0.240502
C        3.987221   -1.484418    0.365169
C        2.789873    1.324234   -0.171268
C        2.612305   -1.725228    0.212765
C        1.560550    0.593049   -0.012701
C        1.519471   -0.882466   -0.016105
H        4.825442    1.764444   -0.214818
H        5.763014   -0.332279    0.349806
H        4.581923   -2.371723    0.574462
H        2.651598    2.368718   -0.425237
H        2.332990   -2.773699    0.285389
S       -0.006168   -1.671768   -0.266537
N        0.404186    1.251662    0.083555
C        0.424414    2.710195    0.215709
H        0.637315    3.205290   -0.743765
H       -0.554578    3.042029    0.551979
H        1.176507    3.037381    0.946189
Pd      -1.417456    0.293479   -0.175447
C       -3.284160   -0.518245   -1.042864
C       -3.293320   -0.870110    0.294982
H       -2.911468   -1.205643   -1.796775
H       -3.879684    0.315935   -1.400957
H       -2.224912    1.650469   -0.128775
H       -2.883148   -1.840019    0.571860
C       -4.118419   -0.188251    1.352937
H       -4.466710    0.794000    1.021981
H       -4.994373   -0.809997    1.588942
H       -3.551303   -0.060783    2.280781

31
Pd-G-t_089, G=-1008.857251 a.u.
C        1.769169   -0.687641    0.289069
C        1.718757    0.703128   -0.033228
C        2.965727    1.389534    0.063436
C        4.133075    0.739535    0.444333
C        4.147581   -0.623501    0.758827
C        2.947018   -1.325813    0.681621
H        3.008500    2.449314   -0.154620
H        5.053399    1.316342    0.506061
H        5.062230   -1.120123    1.066751
H        2.912180   -2.383413    0.932429
N        0.554277    1.312829   -0.415415
C        0.633687    2.726096   -0.763589
H        1.378375    2.905356   -1.555302
H       -0.332273    3.063933   -1.133164
H        0.909442    3.358330    0.097360
S        0.266293   -1.653823    0.192127
C        0.394650   -2.369154   -1.500560
H        1.251594   -3.045612   -1.536482
H       -0.522464   -2.931972   -1.696461
H        0.508792   -1.571535   -2.236489
Pd      -1.218139    0.331558   -0.187698
C       -3.145041   -0.711205   -0.583062
C       -3.067157   -0.524543    0.785512
H       -2.842078   -1.651178   -1.036655
H       -3.755063   -0.057898   -1.200157
H       -1.992049    1.654797   -0.443174
H       -2.645557   -1.329809    1.386290
C       -3.830723    0.520511    1.554931
H       -4.211674    1.307488    0.898113
H       -4.683155    0.048345    2.064642
H       -3.206872    0.985649    2.325088

31
Pd-G-t_090, G=-1070.642921 a.u.
C        1.789751   -0.977032    0.031086
C        1.834760    0.420386    0.054938
C        3.101689    1.012480    0.175458
C        4.258866    0.244032    0.269166
C        4.178512   -1.148446    0.243594
C        2.935904   -1.764826    0.123287
H        3.189061    2.093459    0.196142
H        5.221218    0.736822    0.361619
H        5.074258   -1.756606    0.315998
H        2.849569   -2.845751    0.100340
N        0.635613    1.279188   -0.044087
C        0.731678    2.137901   -1.273792
H       -0.156929    2.766710   -1.335985
H        1.621477    2.775204   -1.235235
H        0.787297    1.497359   -2.155633
C        0.529894    2.147142    1.177679
H       -0.360247    2.770582    1.091014
H        0.446847    1.513204    2.062057
H        1.409794    2.791231    1.278011
Cl       0.251581   -1.858667   -0.122898
Pd      -1.262402    0.187243   -0.205581
C       -3.164152   -0.647179   -0.997997
C       -3.228421   -0.868167    0.366352
H       -2.791300   -1.415439   -1.671600
H       -3.728365    0.161214   -1.455281
H       -2.041724    1.500250   -0.245675
H       -2.833942   -1.810388    0.749125
C       -4.052854   -0.070652    1.334067
H       -4.400470    0.872238    0.904188
H       -4.930799   -0.669739    1.613216
H       -3.505169    0.135664    2.259282

31
Pd-G-t_091, G=-710.283725 a.u.
C        1.604920   -1.060243   -0.015205
C        1.793792    0.317878    0.062749
C        3.115096    0.766783    0.201237
C        4.175458   -0.136415    0.256840
C        3.938893   -1.510670    0.174632
C        2.634803   -1.984157    0.036214
H        3.320583    1.830224    0.265917
H        5.188558    0.236857    0.364299
H        4.763453   -2.214570    0.217398
H        2.407587   -3.042597   -0.031599
N        0.661147    1.260053    0.000216
C        0.805212    2.163427   -1.189072
H       -0.054052    2.834167   -1.228701
H        1.722760    2.757378   -1.114757
H        0.839990    1.560932   -2.098279
C        0.595080    2.077600    1.255899
H       -0.264850    2.745898    1.196297
H        0.482505    1.412975    2.114013
H        1.505795    2.673985    1.378987
F        0.319177   -1.559988   -0.153285
Pd      -1.205256    0.151046   -0.210618
C       -3.016226   -0.820477   -1.040568
C       -3.073057   -1.066877    0.319566
H       -2.564032   -1.540924   -1.719288
H       -3.647291   -0.060870   -1.494638
H       -2.051379    1.408799   -0.225727
H       -2.588272   -1.971191    0.692133
C       -3.980735   -0.367879    1.289189
H       -4.413157    0.543939    0.869278
H       -4.800562   -1.052292    1.547850
H       -3.465894   -0.125103    2.224380

33
Pd-G-t_092, G=-724.348135 a.u.
C        3.607172   -1.916362   -0.182272
C        2.309187   -1.867057   -0.613963
C        1.281309   -0.867408   -0.432201
C        4.340159   -0.958705    0.570221
C        1.540799    0.489775    0.061943
C        3.919139    0.287782    0.954950
C        2.683030    0.937956    0.678154
H        4.146513   -2.828284   -0.427363
H        1.927016   -2.737307   -1.141588
H        5.348453   -1.246409    0.855453
H        4.629851    0.889991    1.514571
O        0.103594   -1.205647   -0.751028
N        0.415378    1.417252   -0.152083
C        0.492568    1.947034   -1.558581
H        0.495942    1.117087   -2.266896
H       -0.378876    2.576495   -1.746230
H        1.407847    2.539239   -1.683072
H        2.661051    1.965247    1.025100
C        0.345400    2.561635    0.799383
H       -0.588432    3.091634    0.615464
H        0.346713    2.187191    1.824444
H        1.174041    3.265507    0.654058
Pd      -1.420863    0.211150   -0.139662
C       -3.269645   -0.798697   -0.791465
C       -2.958776   -1.355062    0.438356
H       -2.926140   -1.265010   -1.712029
H       -4.069374   -0.069203   -0.884276
H       -2.390291    1.303893    0.341878
H       -2.307125   -2.229438    0.445596
C       -3.669780   -1.052835    1.725346
H       -4.276200   -0.145947    1.659007
H       -4.331832   -1.897159    1.963046
H       -2.969240   -0.954352    2.560894

31
Pd-G-t_093, G=-685.886813 a.u.
C        3.721554   -1.690395    0.139536
C        2.390309   -2.054263   -0.008762
C        1.358577   -1.081189   -0.050271
C        1.757075    0.275664    0.067467
C        3.099268    0.633258    0.215893
C        4.092527   -0.343590    0.253569
H        4.485500   -2.464260    0.167075
H        2.096767   -3.096277   -0.098146
H        3.377852    1.681041    0.303286
H        5.134280   -0.060472    0.369601
O        0.099238   -1.438035   -0.192722
N        0.689943    1.308701    0.025067
C        0.655890    2.098401    1.287104
H        1.597017    2.646161    1.428338
H       -0.173262    2.807549    1.246236
H        0.512156    1.418157    2.128185
C        0.876466    2.222012   -1.136899
H        1.825318    2.768011   -1.052161
H        0.887668    1.631767   -2.054715
H        0.049787    2.934468   -1.172238
Pd      -1.158216    0.224560   -0.208207
C       -2.873667   -0.862812   -1.058501
C       -2.865024   -1.135726    0.296873
H       -2.357511   -1.518828   -1.753986
H       -3.580638   -0.154487   -1.480713
H       -2.068420    1.508921   -0.213074
H       -2.279902   -1.990065    0.634184
C       -3.819633   -0.542139    1.295941
H       -4.321245    0.345545    0.900698
H       -4.583664   -1.289180    1.555021
H       -3.307305   -0.269766    2.224558

35
Pd-G-t_094, G=-725.543254 a.u.
C       -2.708846    1.764445    0.160876
C       -1.610389    0.911054    0.036478
C       -1.787202   -0.482936    0.059192
C       -3.081021   -0.993196    0.202804
C       -4.180901   -0.146507    0.326617
C       -3.990225    1.232900    0.306037
H       -2.579265    2.839220    0.148447
H       -3.237964   -2.066715    0.216967
H       -5.175300   -0.565690    0.437709
H       -4.835540    1.906698    0.402619
C       -0.772224   -2.213770   -1.331758
H        0.095226   -2.868271   -1.426480
H       -1.683026   -2.822021   -1.301021
H       -0.818967   -1.543086   -2.191336
C       -0.113546    2.811139   -0.231516
H        0.954303    2.952152   -0.394001
H       -0.670402    3.201688   -1.087792
H       -0.417234    3.318385    0.688573
N       -0.637840   -1.402452   -0.077236
C       -0.550020   -2.314252    1.109961
H       -1.448027   -2.936288    1.190267
H        0.321879   -2.959282    0.996486
H       -0.446572   -1.715800    2.016485
O       -0.313633    1.390751   -0.111625
Pd       1.200441   -0.267214   -0.203989
C        3.048230    0.721887   -0.944149
C        3.104756    0.846685    0.431133
H        2.632996    1.512498   -1.565287
H        3.651283   -0.020964   -1.459198
H        2.048293   -1.533284   -0.269929
H        2.659901    1.733563    0.884790
C        3.981964    0.032538    1.338494
H        4.382865   -0.853209    0.839282
H        4.824470    0.659924    1.660821
H        3.451285   -0.276464    2.244711

39
Pd-G-t_095, G=-1031.609179 a.u.
C        1.610556   -1.027182    0.023285
C        1.944640    0.338087    0.040306
C        3.296472    0.721046    0.052445
C        4.309007   -0.233664    0.043388
C        3.973249   -1.588648    0.026445
C        2.635903   -1.981234    0.020515
H        3.560890    1.774974    0.064763
H        5.349515    0.075272    0.048705
H        4.752615   -2.344489    0.020332
H        2.400322   -3.040315    0.016721
N        0.198774   -1.465265    0.045399
P        0.613555    1.589999    0.038760
C       -0.083058   -2.404060   -1.075576
H        0.506159   -3.326007   -1.002580
H       -1.140641   -2.676634   -1.051723
H        0.141149   -1.912284   -2.024312
C       -0.087189   -2.127482    1.351096
H       -1.134191   -2.435677    1.378693
H        0.541933   -3.014205    1.499222
H        0.099041   -1.422180    2.163526
C        0.982398    2.755551   -1.333858
H        0.225249    3.545039   -1.342099
H        1.971299    3.209390   -1.212749
H        0.943720    2.225393   -2.288988
C        0.813162    2.588953    1.570199
H        1.809657    3.040702    1.614933
H        0.059108    3.381516    1.581436
H        0.667001    1.955921    2.449286
Pd      -1.262537    0.330852   -0.175082
C       -3.238220   -0.473406   -1.205349
C       -3.378599   -0.880519    0.089369
H       -2.801802   -1.124444   -1.958540
H       -3.725735    0.426768   -1.568010
H       -2.017733    1.682666   -0.280430
H       -3.015379   -1.872987    0.356396
C       -4.190783   -0.175863    1.138341
H       -4.495476    0.822938    0.815065
H       -5.095059   -0.763558    1.346781
H       -3.644905   -0.089582    2.084512

33
Pd-G-t_096, G=-1047.310522 a.u.
C        3.988000   -1.668863    0.133294
C        2.630470   -1.861248    0.035752
C        1.513483   -0.953799   -0.014993
C        4.717560   -0.458460    0.216725
C        1.651982    0.483753    0.032403
C        4.192100    0.810047    0.216136
C        2.831194    1.197570    0.133377
H        4.582874   -2.578720    0.148499
H        2.321669   -2.902064   -0.013931
H        5.798275   -0.548081    0.287917
H        4.897441    1.633606    0.287019
N        0.415241    1.312250   -0.032625
C        0.444499    2.196369   -1.247271
H        0.522961    1.574869   -2.141202
H       -0.486139    2.761593   -1.284066
H        1.286636    2.897709   -1.216663
H        2.709072    2.276109    0.154115
C        0.274084    2.140241    1.212526
H       -0.657366    2.701584    1.148263
H        0.236802    1.478936    2.080157
H        1.106645    2.844277    1.327646
S       -0.001738   -1.737223   -0.137681
Pd      -1.473982    0.188874   -0.199034
C       -3.351546   -0.670837   -1.008491
C       -3.364128   -0.979693    0.341300
H       -2.970051   -1.381308   -1.737282
H       -3.960171    0.140919   -1.395487
H       -2.331938    1.500866   -0.228516
H       -2.936985   -1.933532    0.649553
C       -4.187988   -0.271064    1.377121
H       -4.560504    0.691910    1.018865
H       -5.048010   -0.906335    1.631567
H       -3.625183   -0.114804    2.303109

31
Pd-G-t_097, G=-1008.868573 a.u.
C        1.661793   -1.020838    0.013100
C        1.839101    0.373970    0.057478
C        3.121182    0.925837    0.175293
C        4.247411    0.111239    0.252048
C        4.086169   -1.277128    0.209736
C        2.816893   -1.828410    0.092707
H        3.249096    2.004160    0.208037
H        5.234370    0.555016    0.343339
H        4.953037   -1.930353    0.268425
H        2.690333   -2.906574    0.059917
N        0.666436    1.282756   -0.022190
C        0.779445    2.158465   -1.226779
H       -0.096768    2.805653   -1.280163
H        1.687225    2.773610   -1.179961
H        0.820515    1.529272   -2.117575
C        0.582387    2.122397    1.209641
H       -0.295343    2.766131    1.142255
H        0.486542    1.467061    2.077046
H        1.481614    2.741001    1.325450
S        0.081465   -1.797354   -0.136365
Pd      -1.230538    0.223864   -0.200088
C       -3.092418   -0.626638   -1.025977
C       -3.106995   -0.912682    0.328179
H       -2.711427   -1.350192   -1.740636
H       -3.685870    0.189674   -1.426131
H       -2.031552    1.605741   -0.232666
H       -2.694437   -1.865226    0.654659
C       -3.933510   -0.176282    1.346756
H       -4.274476    0.791354    0.968761
H       -4.813225   -0.783517    1.605159
H       -3.372144   -0.011770    2.272220

35
Pd-G-t_098, G=-1048.531203 a.u.
C        1.738658    0.797186   -0.309703
C        1.814266   -0.579247   -0.046301
C        3.071092   -1.198632   -0.079891
C        4.222753   -0.471944   -0.374019
C        4.139122    0.893061   -0.651102
C        2.897613    1.520822   -0.625364
H        3.161742   -2.260116    0.124327
H        5.182843   -0.977983   -0.393858
H        5.030271    1.462614   -0.894569
H        2.816475    2.578451   -0.857878
N        0.614957   -1.393419    0.258866
C        0.727867   -1.968030    1.640546
H       -0.163930   -2.558669    1.851585
H        1.614161   -2.606490    1.725896
H        0.803711   -1.154312    2.363900
C        0.487229   -2.506474   -0.741680
H       -0.404672   -3.087800   -0.508570
H        0.393431   -2.080154   -1.741805
H        1.362993   -3.163475   -0.711654
S        0.180670    1.697430   -0.296011
C        0.306002    2.630521    1.286571
H        1.165095    3.302406    1.236466
H       -0.607613    3.223743    1.375361
H        0.399468    1.953334    2.136901
Pd      -1.262474   -0.271153    0.184210
C       -3.216803    0.657765    0.736456
C       -3.207865    0.655143   -0.645523
H       -2.899953    1.535573    1.293975
H       -3.790705   -0.080630    1.288796
H       -2.051536   -1.575615    0.479738
H       -2.814252    1.534086   -1.156019
C       -3.953896   -0.318095   -1.510507
H       -4.297787   -1.190446   -0.949109
H       -4.830256    0.194279   -1.931652
H       -3.347336   -0.653176   -2.358264

25
Pd-G-t_099, G=-1050.032996 a.u.
C       -3.706066    1.823725    0.029444
C       -4.619117    0.741459    0.150797
C       -4.323358   -0.597371    0.216124
C       -2.338550    1.814341   -0.054403
C       -3.047066   -1.217993    0.178664
C       -1.376336    0.732622   -0.050892
C       -1.801012   -0.657076    0.066335
H       -4.162615    2.810048   -0.002523
H       -5.670435    1.012262    0.197343
H       -5.159846   -1.284154    0.309225
H       -1.842654    2.777402   -0.144157
H       -3.067595   -2.302573    0.249692
O       -0.160008    1.052737   -0.153027
Cl      -0.470721   -1.849331    0.065462
Pd       1.516705   -0.345976   -0.209039
C        3.097327    0.906110   -1.020838
C        3.099809    1.144080    0.353611
H        2.527278    1.547247   -1.689503
H        3.874034    0.298434   -1.477105
H        2.627499   -1.394947   -0.240862
H        2.454975    1.941450    0.724982
C        4.133352    0.633710    1.313363
H        4.725140   -0.183015    0.892556
H        4.810845    1.463747    1.559261
H        3.683348    0.304067    2.255007

25
Pd-G-t_100, G=-689.668583 a.u.
C       -3.774598    1.590483    0.040448
C       -4.606375    0.446135    0.179542
C       -4.223578   -0.872248    0.247915
C       -2.408614    1.688826   -0.061452
C       -2.908466   -1.400643    0.195581
C       -1.387827    0.672361   -0.061315
C       -1.727893   -0.731687    0.065044
H       -4.305437    2.539006    0.009297
H       -5.672820    0.645454    0.238528
H       -5.012420   -1.611067    0.355235
H       -1.987078    2.685561   -0.162537
H       -2.811491   -2.481362    0.267535
O       -0.177402    1.023115   -0.173805
F       -0.615238   -1.544909    0.047812
Pd       1.458453   -0.433522   -0.215242
C        3.089336    0.718683   -1.006561
C        3.073536    0.971524    0.372920
H        2.569770    1.384489   -1.692412
H        3.857637    0.083646   -1.439332
H        2.533690   -1.518013   -0.226627
H        2.460773    1.804058    0.720703
C        4.075883    0.439706    1.352927
H        4.637123   -0.410434    0.957527
H        4.784535    1.247827    1.584792
H        3.604803    0.153258    2.298261

29
Pd-G-t_101, G=-704.933933 a.u.
C        3.686630   -1.846186    0.079274
C        4.545050   -0.724863    0.175218
C        4.175333    0.598596    0.201098
C        2.317118   -1.893280   -0.012612
C        2.878820    1.168172    0.141576
C        1.320787   -0.858009   -0.043413
C        1.643682    0.570564    0.039056
H        4.182612   -2.813911    0.076568
H        5.608586   -0.937955    0.234953
H        4.979768    1.324969    0.279005
H        1.861320   -2.877625   -0.079302
H        2.882026    2.251186    0.184332
O        0.498960    1.343835    0.000875
O        0.111501   -1.226384   -0.145989
C        0.578471    2.790322    0.082081
H        1.037609    3.085720    1.029014
H        1.141130    3.181713   -0.769372
H       -0.451383    3.136471    0.040946
Pd      -1.445104    0.259878   -0.218483
C       -3.111461   -0.859537   -1.010864
C       -3.114602   -1.086812    0.367982
H       -2.605241   -1.550863   -1.680911
H       -3.848968   -0.201602   -1.462081
H       -2.474105    1.399100   -0.258071
H       -2.532665   -1.931964    0.737299
C       -4.102209   -0.499073    1.332500
H       -4.632188    0.359860    0.913372
H       -4.839631   -1.274950    1.582712
H       -3.623469   -0.203507    2.271273

27
Pd-G-t_102, G=-932.398782 a.u.
C        3.744697   -1.891918    0.084303
C        2.418392   -2.187290   -0.008532
C        1.437426   -1.128013   -0.019577
C        1.943776    0.279376    0.072699
C        3.358439    0.518642    0.167045
C        4.225359   -0.531488    0.171645
H        4.473888   -2.697066    0.093675
H        2.052424   -3.206121   -0.074743
H        3.728998    1.536788    0.227377
H        5.294264   -0.357055    0.239717
O        0.206974   -1.385779   -0.104400
C        1.298378    3.161260    0.130667
H        1.576750    3.499699   -0.874861
H        0.488240    3.796934    0.497557
H        2.162348    3.252610    0.795262
P        0.695401    1.436473    0.055868
Pd      -1.254245    0.290315   -0.197465
C       -3.087336   -0.786877   -1.074968
C       -3.090459   -1.174794    0.242424
H       -2.556582   -1.370924   -1.824236
H       -3.778396   -0.030807   -1.437894
H       -2.146240    1.541152   -0.251603
H       -2.489282   -2.042620    0.517835
C       -3.995927   -0.626883    1.303433
H       -4.522274    0.273189    0.975080
H       -4.742332   -1.393498    1.554697
H       -3.449809   -0.409710    2.227847

33
Pd-G-t_103, G=-1011.001657 a.u.
C        3.541989   -2.304600    0.001984
C        2.179851   -2.240511   -0.091443
C        1.270604   -1.107711   -0.077096
C        4.494206   -1.253875    0.144403
C        1.708473    0.283460    0.049413
C        4.249767    0.092381    0.220916
C        2.992101    0.760197    0.175996
H        3.964785   -3.305736   -0.038073
H        1.644884   -3.180973   -0.196223
H        5.534205   -1.565576    0.197601
H        5.113758    0.742719    0.328671
O        0.041800   -1.392647   -0.183272
C        0.689260    2.686198   -1.338286
H        0.684972    2.152918   -2.292627
H       -0.093045    3.450819   -1.367253
H        1.658846    3.175105   -1.197741
H        3.085753    1.842330    0.257424
C        0.484774    2.507235    1.568849
H       -0.302618    3.267044    1.582922
H        0.355883    1.861244    2.441333
H        1.458561    3.004830    1.624250
P        0.307774    1.516094    0.029073
Pd      -1.505224    0.156090   -0.204386
C       -3.330732   -1.009749   -1.064793
C       -3.213355   -1.473392    0.216795
H       -2.815388   -1.501871   -1.886339
H       -4.082324   -0.271054   -1.328956
H       -2.456738    1.372151   -0.194327
H       -2.545384   -2.316719    0.395283
C       -4.070854   -1.045977    1.372216
H       -4.666324   -0.160041    1.135625
H       -4.755999   -1.865201    1.629981
H       -3.471043   -0.844314    2.266553

23
Pd-G-t_104, G=-949.341685 a.u.
C       -1.590036    0.867194   -0.030276
C       -1.928557   -0.614137    0.088191
C       -3.302372   -0.992834    0.209623
C       -4.272109   -0.032195    0.215771
C       -3.960637    1.384283    0.101284
C       -2.684305    1.824478   -0.017668
H       -3.551885   -2.045516    0.294309
H       -5.314363   -0.322903    0.307380
H       -4.783413    2.092831    0.112427
H       -2.426799    2.874455   -0.105085
O       -0.408379    1.233279   -0.132995
S       -0.703612   -1.748904    0.075952
Pd       1.188016   -0.347486   -0.196552
C        2.966865    0.742258   -1.062624
C        2.988899    1.081743    0.273286
H        2.444619    1.365831   -1.785435
H        3.657993    0.004954   -1.462340
H        2.132401   -1.545472   -0.224855
H        2.409608    1.952381    0.585113
C        3.917258    0.503594    1.298257
H        4.433137   -0.388821    0.934824
H        4.671313    1.262964    1.549141
H        3.393463    0.263603    2.229581

25
Pd-G-t_105, G=-988.287097 a.u.
C       -3.702501    1.771357    0.048327
C       -4.578706    0.678823    0.161040
C       -4.222433   -0.658298    0.210709
C       -2.325622    1.787117   -0.040626
C       -2.947633   -1.244006    0.163467
C       -1.347369    0.738803   -0.052404
C       -1.666807   -0.695689    0.052437
H       -4.175239    2.751693    0.027260
H       -5.639692    0.909306    0.215230
H       -5.042448   -1.368111    0.300261
H       -1.855583    2.764323   -0.122132
H       -2.953044   -2.330490    0.224255
O       -0.134181    1.112410   -0.160582
S       -0.341500   -1.840725    0.041386
Pd       1.433466   -0.358874   -0.188155
C        3.045837    0.940440   -1.036972
C        3.043936    1.162594    0.324235
H        2.461676    1.568948   -1.703641
H        3.793880    0.302554   -1.499152
H        2.450986   -1.522875   -0.198378
H        2.404928    1.958295    0.706673
C        4.062256    0.614034    1.286964
H        4.632811   -0.208264    0.845971
H        4.764596    1.410580    1.571879
H        3.589400    0.253511    2.206348

29
Pd-G-t_106, G=-1027.928086 a.u.
C        3.647546   -1.990563   -0.280264
C        4.540129   -0.988691    0.195503
C        4.230249    0.288624    0.586498
C        2.289587   -1.946556   -0.439323
C        2.953982    0.916153    0.604900
C        1.322794   -0.894498   -0.185004
C        1.710643    0.446142    0.250634
H        4.115872   -2.934205   -0.549851
H        5.586534   -1.277110    0.251416
H        5.052230    0.912346    0.926875
H        1.805616   -2.844915   -0.814028
H        2.975042    1.943375    0.964421
O        0.111107   -1.199992   -0.372288
S        0.356851    1.653920    0.444083
C        0.593026    2.713400   -1.048148
H        0.543904    2.119722   -1.961291
H       -0.219617    3.442904   -1.029469
H        1.551786    3.229151   -0.966134
Pd      -1.489218    0.245412   -0.079927
C       -3.156998   -0.857588   -1.076331
C       -3.144019   -1.339897    0.217419
H       -2.597623   -1.362435   -1.860352
H       -3.908238   -0.140019   -1.394909
H       -2.533574    1.351309    0.137410
H       -2.500139   -2.193869    0.431296
C       -4.123454   -0.966013    1.290565
H       -4.706948   -0.080158    1.026933
H       -4.815189   -1.807028    1.438561
H       -3.625007   -0.793893    2.250051

23
Pd-G-t_107, G=-1011.583309 a.u.
C       -1.898597    0.651005    0.061573
C       -1.729127   -0.750045    0.007647
C       -2.933920   -1.497859    0.064087
C       -4.174362   -0.883906    0.167896
C       -4.288507    0.511568    0.220036
C       -3.132089    1.286190    0.165599
H       -2.840025   -2.578881    0.023590
H       -5.068755   -1.500495    0.208510
H       -5.259246    0.990487    0.300513
H       -3.180843    2.370128    0.201829
O       -0.577902   -1.389641   -0.081779
Cl      -0.428604    1.676744   -0.010067
Pd       1.166642   -0.371577   -0.215356
C        3.014923    0.522771   -0.991692
C        3.084306    0.604070    0.391288
H        2.652739    1.359205   -1.584042
H        3.570688   -0.238661   -1.531998
H        1.883163   -1.712031   -0.339509
H        2.721797    1.516054    0.866492
C        3.936085   -0.279722    1.263623
H        4.258979   -1.181565    0.736046
H        4.830306    0.276470    1.578711
H        3.402869   -0.580134    2.171253

23
Pd-G-t_108, G=-651.218383 a.u.
C       -1.732201    0.725486    0.025999
C       -1.716739   -0.680515    0.038315
C       -2.989641   -1.287445    0.129928
C       -4.152379   -0.523489    0.203906
C       -4.105882    0.874889    0.188945
C       -2.864975    1.511812    0.097574
H       -3.025154   -2.372635    0.142040
H       -5.112192   -1.028871    0.273918
H       -5.015788    1.463748    0.245832
H       -2.769572    2.593228    0.080391
O       -0.609202   -1.411679   -0.023896
F       -0.486815    1.364882   -0.068707
Pd       1.094344   -0.342457   -0.203021
C        2.846396    0.685609   -1.022642
C        2.913141    0.814748    0.356786
H        2.400049    1.465346   -1.635508
H        3.471044   -0.033296   -1.546039
H        1.891650   -1.629365   -0.281770
H        2.459820    1.699721    0.806002
C        3.853270    0.047981    1.249109
H        4.263141   -0.832365    0.746041
H        4.689090    0.699417    1.540750
H        3.357123   -0.276885    2.169343

27
Pd-G-t_109, G=-666.466371 a.u.
C        2.460297   -1.901589    0.019964
C        1.416655   -0.953446   -0.038921
C        1.807842    0.408915    0.053049
C        3.130059    0.809540    0.189454
C        4.137240   -0.162216    0.242101
C        3.791505   -1.511609    0.156882
H        2.184605   -2.949973   -0.047798
H        3.391901    1.860223    0.255675
H        5.173581    0.143078    0.348961
H        4.567254   -2.272394    0.197103
O        0.153434   -1.315995   -0.173528
O        0.726136    1.321241   -0.005672
C        0.996744    2.721154    0.098885
H        0.032250    3.222023    0.038264
H        1.477943    2.942525    1.057749
H        1.641605    3.044331   -0.725438
Pd      -1.157130    0.302168   -0.218077
C       -2.796096   -0.833254   -1.014944
C       -2.799273   -1.018717    0.368349
H       -2.279203   -1.540104   -1.658319
H       -3.526646   -0.183212   -1.487904
H       -2.127543    1.535722   -0.254235
H       -2.217827   -1.852512    0.759515
C       -3.800702   -0.407384    1.309395
H       -4.311286    0.449447    0.861458
H       -4.553566   -1.164407    1.572731
H       -3.327270   -0.084799    2.242104

31
Pd-G-t_110, G=-972.540757 a.u.
C        3.545870   -2.180403    0.048379
C        2.180737   -2.364795   -0.095441
C        1.282716   -1.259687   -0.090703
C        1.864578    0.036415    0.067402
C        3.253451    0.200942    0.211403
C        4.102819   -0.897561    0.203883
H        4.201092   -3.049080    0.040614
H        1.756275   -3.357427   -0.215589
H        3.669991    1.200439    0.330497
H        5.175177   -0.769031    0.315839
O       -0.005666   -1.454725   -0.227306
C        0.910587    2.388028    1.597452
H        1.943445    2.744287    1.680150
H        0.231767    3.246230    1.592749
H        0.680137    1.761834    2.463263
C        1.159282    2.578121   -1.277205
H        2.187880    2.928067   -1.135581
H        1.085292    2.072967   -2.243746
H        0.481240    3.436993   -1.275774
P        0.678654    1.399478    0.057605
Pd      -1.268717    0.258875   -0.206380
C       -3.191159   -0.755901   -1.072085
C       -3.009477   -1.316718    0.159251
H       -2.722035   -1.183881   -1.954114
H       -3.929577    0.023798   -1.235185
H       -2.096475    1.593471   -0.170263
H       -2.337837   -2.169873    0.240659
C       -3.787382   -0.950029    1.391901
H       -4.369784   -0.035096    1.247807
H       -4.478485   -1.765330    1.648399
H       -3.123738   -0.811475    2.252684

25
Pd-G-t_111, G=-988.273713 a.u.
C       -4.090074    1.186217    0.190984
C       -4.696201   -0.062683    0.210480
C       -4.045021   -1.301036    0.145176
C       -2.733190    1.517546    0.102552
C       -2.693049   -1.579077    0.051385
C       -1.572227    0.734208    0.007033
C       -1.542011   -0.736652   -0.009386
H       -4.760512    2.041384    0.251929
H       -5.780614   -0.083732    0.283586
H       -4.691574   -2.176230    0.172786
H       -2.531724    2.586314    0.105794
H       -2.416015   -2.629819    0.015986
O       -0.423582   -1.362059   -0.083314
S       -0.060811    1.581988   -0.098581
Pd       1.398614   -0.390349   -0.213608
C        3.268931    0.436459   -0.981389
C        3.269875    0.647083    0.391416
H        2.931588    1.213018   -1.662125
H        3.856988   -0.365046   -1.418387
H        2.173097   -1.752774   -0.274100
H        2.887872    1.597639    0.760798
C        4.078736   -0.151687    1.378030
H        4.410904   -1.102914    0.953535
H        4.964322    0.429133    1.674270
H        3.506423   -0.358504    2.287997

27
Pd-G-t_112, G=-989.471107 a.u.
C       -1.882143    0.252783   -0.284447
C       -1.398966   -1.000233    0.189129
C       -2.382954   -2.009836    0.380866
C       -3.721614   -1.779581    0.103873
C       -4.165618   -0.538528   -0.382296
C       -3.233229    0.473012   -0.582392
H       -2.041693   -2.973414    0.748222
H       -4.439829   -2.581475    0.260295
H       -5.214499   -0.372391   -0.607618
H       -3.545407    1.439564   -0.972283
O       -0.136510   -1.246146    0.438592
S       -0.688379    1.572221   -0.549335
C       -0.951077    2.645375    0.927407
H       -0.196219    3.434497    0.896909
H       -1.949981    3.082483    0.860328
H       -0.853864    2.062838    1.844279
Pd       1.226658    0.311369    0.057371
C        2.876927   -0.710444    1.152146
C        2.866063   -1.257046   -0.113931
H        2.296508   -1.164068    1.950671
H        3.624176    0.024886    1.437146
H        2.212582    1.494323   -0.223648
H        2.212570   -2.111267   -0.286420
C        3.861149   -0.943323   -1.195647
H        4.432770   -0.038108   -0.972595
H        4.562705   -1.783780   -1.296575
H        3.368823   -0.816483   -2.165377

27
Pd-G-t_113, G=-1051.222434 a.u.
C        4.166772    0.381657    0.697482
C        3.034203    1.152336    0.425078
C        1.854056    0.535270    0.006309
C        1.835271   -0.859427   -0.119341
C        2.957859   -1.632567    0.152022
C        4.134796   -1.004440    0.561614
H        5.075158    0.878600    1.022095
H        3.079897    2.227487    0.546789
H        2.908464   -2.710545    0.041919
H        5.014848   -1.601674    0.774883
O        0.696668    1.251904   -0.291048
C        0.814198    2.691247   -0.456216
H       -0.135213    3.020105   -0.872907
H        0.988271    3.167144    0.511965
H        1.626528    2.909116   -1.152875
Cl       0.358921   -1.698066   -0.648279
Pd      -1.285177    0.280159   -0.211469
C       -3.252068   -0.490302   -0.724862
C       -3.075103   -0.809143    0.621777
H       -3.013073   -1.211889   -1.503377
H       -3.909962    0.325012   -1.014740
H       -2.084317    1.547309    0.048909
H       -2.614907   -1.769847    0.857304
C       -3.750319   -0.117850    1.768802
H       -4.180293    0.845258    1.482518
H       -4.561363   -0.768657    2.125212
H       -3.068876    0.026478    2.613006

27
Pd-G-t_114, G=-690.860431 a.u.
C        4.241590    0.064536    0.185082
C        3.160150    0.950613    0.133858
C        1.861735    0.447235    0.057409
C        1.693404   -0.938058    0.033104
C        2.745734   -1.829313    0.082160
C        4.043131   -1.314839    0.160147
H        5.246808    0.468542    0.244357
H        3.341893    2.018030    0.153586
H        2.546105   -2.895301    0.058956
H        4.887999   -1.993765    0.199536
O        0.714173    1.237402    0.005440
F        0.401426   -1.440731   -0.047020
C        0.880909    2.678002    0.062794
H       -0.122997    3.094929    0.032797
H        1.376605    2.952285    0.997101
H        1.457419    3.016928   -0.801377
Pd      -1.218863    0.210141   -0.224521
C       -2.969249   -0.784937   -1.015733
C       -3.051680   -0.934442    0.370270
H       -2.517801   -1.560805   -1.631550
H       -3.614855   -0.079652   -1.533009
H       -2.115954    1.420488   -0.330363
H       -2.577708   -1.813294    0.811638
C       -4.003003   -0.194899    1.263569
H       -4.434802    0.684291    0.778768
H       -4.820103   -0.880673    1.528749
H       -3.527427    0.105487    2.202462

35
Pd-G-t_115, G=-1012.174424 a.u.
C       -3.080211   -1.556234    0.099350
C       -1.864255   -0.871682    0.044710
C       -1.830788    0.535199    0.061829
C       -3.046983    1.231176    0.139811
C       -4.265167    0.558715    0.197048
C       -4.273285   -0.834769    0.175270
H       -3.121103   -2.637278    0.083258
H       -3.040956    2.317697    0.154556
H       -5.194658    1.115292    0.255995
H       -5.212841   -1.377073    0.216885
C       -0.200059    2.520289    1.461369
H        0.701153    3.141962    1.438257
H       -1.074864    3.177624    1.490590
H       -0.182447    1.912827    2.370552
C       -0.682102   -3.008904   -0.003304
H        0.354214   -3.331671   -0.037917
H       -1.155271   -3.350582    0.920660
H       -1.222940   -3.378967   -0.877976
C       -0.387010    2.588087   -1.441062
H       -1.249034    3.252360   -1.323262
H        0.517985    3.200678   -1.510576
H       -0.498578    2.023093   -2.370743
O       -0.644623   -1.556893   -0.025835
P       -0.230564    1.420583   -0.020580
Pd       1.294611   -0.502176   -0.218547
C        3.169139    0.281080   -1.035731
C        3.242687    0.492495    0.338446
H        2.830359    1.070770   -1.701120
H        3.722880   -0.530832   -1.497304
H        2.114913   -1.836895   -0.362121
H        2.906132    1.454757    0.721813
C        4.056545   -0.334711    1.290079
H        4.351623   -1.292702    0.855135
H        4.964558    0.228858    1.547745
H        3.521131   -0.517885    2.227211

29
Pd-G-t_116, G=-1027.898264 a.u.
C        4.047158   -1.511704    0.186133
C        4.756170   -0.307228    0.013190
C        4.208114    0.950677   -0.118180
C        2.683535   -1.728848    0.214735
C        2.851241    1.334819   -0.081942
C        1.560408   -0.854743    0.098709
C        1.690922    0.588046    0.049051
H        4.655061   -2.406693    0.292909
H        5.839743   -0.379326   -0.017024
H        4.905516    1.773077   -0.252739
H        2.391148   -2.768932    0.331649
H        2.710408    2.403941   -0.183012
O        0.488320    1.261006    0.117290
C        0.461942    2.705325    0.311192
H        1.098859    2.974665    1.156837
H        0.776814    3.213151   -0.603782
H       -0.575545    2.942539    0.529942
S        0.039032   -1.646558    0.044466
Pd      -1.487978    0.258923   -0.218144
C       -3.260757   -0.621739   -1.110700
C       -3.383546   -0.838820    0.263253
H       -2.836396   -1.387604   -1.755036
H       -3.854363    0.144930   -1.599896
H       -2.364813    1.539419   -0.386724
H       -2.988556   -1.771447    0.665328
C       -4.308929   -0.082290    1.170044
H       -4.652623    0.854294    0.724078
H       -5.184277   -0.716015    1.372071
H       -3.842599    0.129440    2.137328

27
Pd-G-t_117, G=-989.451326 a.u.
C        4.275150    0.292557    0.234159
C        3.134595    1.094351    0.145219
C        1.877398    0.499491    0.041203
C        1.715464   -0.899781    0.020817
C        2.884344   -1.676090    0.113912
C        4.146026   -1.095329    0.218448
H        5.251761    0.760442    0.315114
H        3.243662    2.172076    0.158647
H        2.780373   -2.757014    0.101070
H        5.025917   -1.729042    0.287472
O        0.705267    1.273092   -0.047367
C        0.834250    2.703934   -0.022370
H       -0.176864    3.095192   -0.099199
H        1.294449    3.024076    0.918044
H        1.436733    3.042695   -0.871358
S        0.142520   -1.701657   -0.117060
Pd      -1.228831    0.289886   -0.212941
C       -3.030354   -0.610102   -0.988510
C       -3.049103   -0.797669    0.394874
H       -2.658208   -1.390804   -1.645386
H       -3.648460    0.155742   -1.447292
H       -2.074636    1.638801   -0.276426
H       -2.638723   -1.726835    0.785589
C       -3.918381   -0.021986    1.346554
H       -4.270972    0.913808    0.904840
H       -4.790524   -0.636086    1.614778
H       -3.387095    0.207716    2.275461

31
Pd-G-t_118, G=-1029.112536 a.u.
C        4.075750    0.730777    0.767305
C        2.970846    1.379220    0.206905
C        1.807269    0.656246   -0.050430
C        1.746819   -0.716108    0.254152
C        2.858320   -1.345047    0.823745
C        4.026792   -0.626279    1.077054
H        4.975102    1.304943    0.966897
H        3.031874    2.438044   -0.011274
H        2.797874   -2.400452    1.071276
H        4.883985   -1.122507    1.519645
O        0.672953    1.246389   -0.611733
C        0.777962    2.607487   -1.103676
H       -0.159290    2.808591   -1.617307
H        0.908542    3.301187   -0.269078
H        1.614129    2.676587   -1.803390
S        0.263831   -1.688436   -0.037726
C        0.494772   -2.225892   -1.784798
H       -0.380853   -2.822944   -2.051657
H        0.580590   -1.365625   -2.450483
H        1.390261   -2.847563   -1.844347
Pd      -1.286561    0.311481   -0.218155
C       -3.275059   -0.569173   -0.385381
C       -3.022815   -0.488737    0.982556
H       -3.081611   -1.490662   -0.929239
H       -3.948623    0.137017   -0.862925
H       -2.102381    1.618229   -0.343458
H       -2.554256   -1.348934    1.461104
C       -3.626970    0.521761    1.911619
H       -4.064115    1.369181    1.377790
H       -4.420271    0.023521    2.486949
H       -2.896175    0.891574    2.637803

31
Pd-G-t_119, G=-1357.302067 a.u.
C        4.376883   -0.164703    0.252745
C        3.289493    0.703747    0.191445
C        1.973665    0.220452    0.068266
C        1.809259   -1.168625    0.010322
C        2.878650   -2.057014    0.069107
C        4.170412   -1.543882    0.191486
H        5.381512    0.234518    0.347729
H        3.466296    1.774625    0.239765
H        2.706849   -3.126713    0.020368
H        5.012022   -2.227758    0.238424
P        0.565596    1.397987   -0.012071
C        0.926404    2.512939   -1.428052
H        0.151509    3.283364   -1.480087
H        1.903340    2.992949   -1.312584
H        0.914145    1.941390   -2.359908
C        0.705517    2.450542    1.488266
H       -0.072920    3.218487    1.456565
H        0.558105    1.839650    2.382794
H        1.685521    2.935244    1.540685
Cl       0.187210   -1.904509   -0.146823
Pd      -1.373303    0.165668   -0.203411
C       -3.387108   -0.675179   -1.031397
C       -3.415191   -1.057923    0.281974
H       -2.990685   -1.334354   -1.800488
H       -3.941465    0.194808   -1.373300
H       -2.076839    1.530458   -0.206578
H       -2.982790   -2.024801    0.544539
C       -4.172945   -0.360872    1.373511
H       -4.544622    0.617199    1.056427
H       -5.032588   -0.982456    1.659026
H       -3.562215   -0.237387    2.274530

33
Pd-G-t_120, G=-1333.968846 a.u.
C        3.816227   -2.106706   -0.091018
C        2.444535   -2.141044   -0.163408
C        1.455179   -1.095251   -0.110621
C        4.688171   -0.997261    0.061244
C        1.775687    0.306147    0.040067
C        4.334015    0.324533    0.172490
C        3.026932    0.880558    0.160477
H        4.305480   -3.075184   -0.161170
H        2.015495   -3.132562   -0.282333
H        5.750241   -1.226716    0.092147
H        5.142087    1.042804    0.283150
C        0.677322    2.699764   -1.271002
H        0.645764    2.188831   -2.237144
H       -0.109584    3.459701   -1.258744
H        1.648497    3.189762   -1.148889
H        3.033584    1.963685    0.266256
C        0.535238    2.444556    1.639893
H       -0.255322    3.199425    1.684948
H        0.417809    1.773569    2.495148
H        1.507756    2.943538    1.698515
S       -0.156899   -1.667329   -0.244210
P        0.328298    1.495561    0.076516
Pd      -1.588579    0.309905   -0.129006
C       -3.882456    0.009768   -0.515265
C       -3.417112   -1.241396   -0.201168
H       -3.946381    0.343233   -1.547244
H       -4.404207    0.611895    0.223153
H       -2.298603    1.714196   -0.034507
H       -3.088942   -1.883636   -1.018185
C       -3.583735   -1.896768    1.143061
H       -3.832839   -1.170798    1.922733
H       -4.402760   -2.626472    1.083391
H       -2.687554   -2.448450    1.444148

31
Pd-G-t_121, G=-1295.526762 a.u.
C        4.304435   -0.528961    0.136660
C        3.322598    0.455573    0.173020
C        1.964425    0.119863    0.048832
C        1.564158   -1.225495   -0.115050
C        2.576320   -2.209223   -0.150445
C        3.917029   -1.865770   -0.026648
H        5.353169   -0.263890    0.233027
H        3.615295    1.496313    0.298730
H        2.289678   -3.249100   -0.276682
H        4.672317   -2.647376   -0.057351
P        0.655238    1.385302    0.086847
C        1.074024    2.594444   -1.241143
H        0.366902    3.428311   -1.208938
H        2.094246    2.975064   -1.122147
H        0.988303    2.100267   -2.212569
C        0.910101    2.343174    1.641913
H        0.203440    3.177377    1.673687
H        0.719191    1.690588    2.498028
H        1.933296    2.728689    1.707101
S       -0.125966   -1.728114   -0.275646
Pd      -1.361374    0.376667   -0.125685
C       -3.650026    0.196822   -0.506685
C       -3.243881   -1.078354   -0.209566
H       -3.695452    0.549758   -1.532805
H       -4.139014    0.815829    0.239681
H       -1.933741    1.861542   -0.002213
H       -2.937214   -1.726867   -1.028218
C       -3.441553   -1.740469    1.128693
H       -3.661806   -1.007466    1.911643
H       -4.286778   -2.440903    1.069066
H       -2.557541   -2.314177    1.421581

35
Pd-G-t_122, G=-1335.189763 a.u.
C        4.369532   -0.249118    0.002892
C        3.336767    0.674914    0.152805
C        1.994282    0.280367    0.032092
C        1.709825   -1.068802   -0.245745
C        2.747720   -1.991973   -0.418112
C        4.074273   -1.583184   -0.284761
H        5.401296    0.073648    0.101155
H        3.582860    1.711662    0.365792
H        2.519639   -3.024653   -0.664566
H        4.874855   -2.304363   -0.417078
P        0.642248    1.512104    0.204545
C        1.041091    2.862060   -0.977682
H        0.300440    3.659358   -0.867562
H        2.039600    3.270018   -0.791206
H        0.993662    2.480675   -2.001107
C        0.838499    2.263880    1.871261
H        0.097272    3.059221    1.992126
H        0.667942    1.508462    2.642792
H        1.841497    2.684509    1.996386
S        0.014354   -1.672978   -0.438677
C       -0.199806   -2.629034    1.119318
H       -0.094598   -1.983853    1.992823
H       -1.202207   -3.062431    1.089247
H        0.536999   -3.434146    1.147548
Pd      -1.332076    0.424794   -0.196816
C       -3.498560    0.218095   -1.103271
C       -3.382779   -0.873788   -0.288433
H       -3.230950    0.165835   -2.155820
H       -4.043596    1.100646   -0.782337
H       -1.932062    1.856296   -0.021976
H       -3.010588   -1.799503   -0.727418
C       -3.958975   -0.968374    1.096990
H       -4.267631    0.009756    1.476425
H       -4.840858   -1.622908    1.077565
H       -3.252704   -1.412933    1.807267

25
Pd-G-t_123, G=-1372.996891 a.u.
C       -4.084389    1.523395    0.121281
C       -4.851803    0.335904    0.179446
C       -4.377248   -0.955355    0.178164
C       -2.719678    1.690681    0.044471
C       -3.031773   -1.387012    0.119675
C       -1.624636    0.758074   -0.004741
C       -1.860825   -0.660723    0.043183
H       -4.655971    2.447965    0.138149
H       -5.929668    0.463867    0.232159
H       -5.111812   -1.753997    0.229637
H       -2.388227    2.724784    0.010177
H       -2.905955   -2.466336    0.136991
S       -0.084175    1.492994   -0.121280
Cl      -0.436835   -1.741626   -0.000374
Pd       1.581985   -0.343549   -0.209155
C        3.370109    0.654110   -0.992380
C        3.388061    0.897412    0.379019
H        2.936208    1.378151   -1.677561
H        4.036268   -0.084666   -1.428712
H        2.551736   -1.555370   -0.263127
H        2.900805    1.803662    0.738706
C        4.288260    0.209456    1.361968
H        4.728275   -0.703715    0.953669
H        5.100133    0.902409    1.625098
H        3.763398   -0.029391    2.292233

29
Pd-G-t_124, G=-1350.893160 a.u.
C        4.022104   -1.712391   -0.123219
C        4.785143   -0.582804    0.264488
C        4.310455    0.671836    0.563382
C        2.661260   -1.845023   -0.272294
C        2.966351    1.120564    0.546337
C        1.574098   -0.915687   -0.102921
C        1.785100    0.473429    0.230026
H        4.595459   -2.613740   -0.325383
H        5.859669   -0.731877    0.331676
H        5.042650    1.421196    0.851427
H        2.328301   -2.834887   -0.572767
H        2.853419    2.162247    0.840273
S        0.026219   -1.610407   -0.331697
S        0.334275    1.576360    0.372960
C        0.560972    2.653088   -1.107143
H        0.557912    2.059263   -2.021423
H       -0.286257    3.341868   -1.103140
H        1.492104    3.213519   -1.003829
Pd      -1.555244    0.251913   -0.092463
C       -3.415312   -0.633005   -1.007525
C       -3.427994   -1.087259    0.295264
H       -2.984099   -1.235732   -1.802669
H       -4.050648    0.193532   -1.312335
H       -2.464149    1.519789    0.034124
H       -2.941118   -2.038984    0.508463
C       -4.275457   -0.524830    1.397849
H       -4.704979    0.444900    1.133961
H       -5.095636   -1.228091    1.599534
H       -3.709613   -0.423765    2.329732

23
Pd-G-t_125, G=-1334.578484 a.u.
C       -3.076066    1.532973    0.110812
C       -1.929443    0.743435    0.039489
C       -1.947577   -0.657243    0.043144
C       -3.230281   -1.246496    0.122861
C       -4.388588   -0.482843    0.194802
C       -4.320424    0.914258    0.189560
H       -2.988829    2.614625    0.103215
H       -3.292703   -2.330738    0.126986
H       -5.352296   -0.980986    0.254659
H       -5.221648    1.517015    0.244737
S       -0.555368   -1.755834   -0.030759
Cl      -0.375282    1.621839   -0.061795
Pd       1.286990   -0.342989   -0.196780
C        3.104361    0.720717   -1.002490
C        3.176176    0.843937    0.368669
H        2.656950    1.499344   -1.614703
H        3.696588   -0.022876   -1.528462
H        2.080333   -1.651789   -0.280817
H        2.734523    1.728966    0.827628
C        4.078042    0.033908    1.261174
H        4.462968   -0.852618    0.749211
H        4.932057    0.651163    1.574389
H        3.558974   -0.288408    2.169572

27
Pd-G-t_126, G=-1312.459894 a.u.
C       -1.887508    0.612946   -0.189611
C       -1.953029   -0.757629    0.131577
C       -3.237524   -1.333166    0.230153
C       -4.387838   -0.582255    0.016094
C       -4.302999    0.774958   -0.313782
C       -3.047386    1.365455   -0.420616
H       -3.315120   -2.388912    0.473424
H       -5.359829   -1.062093    0.097000
H       -5.199778    1.359584   -0.495782
H       -2.955795    2.414234   -0.690770
S       -0.304203    1.455986   -0.318706
S       -0.556457   -1.815361    0.429189
C       -0.189177    2.207234    1.357418
H       -0.231964    1.427674    2.119947
H        0.764885    2.737562    1.418024
H       -1.008660    2.917342    1.489051
Pd       1.268667   -0.497542   -0.166789
C        3.027499    0.261779   -1.363783
C        3.212802    0.753539   -0.090759
H        2.536120    0.856505   -2.128769
H        3.565528   -0.617003   -1.706689
H        2.069248   -1.824069   -0.020091
H        2.830612    1.749982    0.131245
C        4.171510    0.184231    0.920786
H        4.489708   -0.825613    0.647355
H        5.063004    0.824521    0.985441
H        3.725813    0.144662    1.920303

27
Pd-G-t_127, G=-1374.223795 a.u.
C        3.015259   -1.696453    0.306618
C        1.895254   -0.875265    0.226554
C        1.993059    0.467484   -0.159209
C        3.257929    0.974494   -0.489826
C        4.390147    0.164392   -0.409590
C        4.267916   -1.166471   -0.010525
H        2.910131   -2.733610    0.605983
H        3.346349    2.006159   -0.817029
H        5.361600    0.572293   -0.668978
H        5.143624   -1.805072    0.047025
S        0.601097    1.605019   -0.286521
C        0.567771    2.347765    1.401810
H        1.505424    2.886763    1.551858
H       -0.268656    3.050107    1.416115
H        0.435710    1.581657    2.166479
Cl       0.328057   -1.616320    0.630187
Pd      -1.322378    0.174644   -0.326270
C       -3.064210   -1.007620   -1.126479
C       -3.321817   -0.905124    0.224979
H       -2.536277   -1.868298   -1.531283
H       -3.588292   -0.380240   -1.842630
H       -2.122643    1.355552   -0.865187
H       -2.935283   -1.688916    0.878318
C       -4.312974    0.033456    0.848227
H       -4.638463    0.812756    0.154257
H       -5.193825   -0.547383    1.155134
H       -3.914543    0.501803    1.754182

29
Pd-G-t_128, G=-643.167449 a.u.
C       -3.259569    0.949551    0.268158
C       -1.019866    2.093982    0.157208
C       -3.601838   -0.357856    0.189349
C       -1.354468   -0.285194   -0.004399
H       -4.568930   -0.834487    0.235993
N       -2.424197   -1.093771    0.022824
N       -1.870908    0.984092    0.147540
C       -2.400419   -2.554120   -0.102341
H       -2.816911   -3.004826    0.801919
H       -2.990959   -2.855175   -0.971123
H       -1.367089   -2.871289   -0.230836
H       -1.503548    3.065183    0.270196
H       -3.860793    1.836584    0.396110
N        0.233646    1.908806    0.034776
C        1.131602    3.058718    0.037049
H        1.835645    2.960097    0.869133
H        1.704748    3.064593   -0.895102
H        0.595786    4.010268    0.134001
Pd       0.654449   -0.321124   -0.202703
C        2.795916   -0.452625   -1.071559
C        2.995241   -0.319941    0.275719
H        2.781057    0.414918   -1.726846
H        2.858882   -1.423617   -1.554551
H        0.642291   -1.856330   -0.351602
H        3.094297    0.686693    0.683258
C        3.321718   -1.441231    1.219648
H        3.174086   -2.420741    0.757354
H        4.374316   -1.355286    1.522390
H        2.722786   -1.386459    2.135082

25
Pd-G-t_129, G=-623.758583 a.u.
C        3.252351   -0.923338    0.274811
C        1.080846   -2.200423    0.139832
C        3.505122    0.401317    0.208795
C        1.262437    0.198450    0.000665
H        4.437884    0.941822    0.264532
N        2.278566    1.064501    0.041493
N        1.863314   -1.047636    0.145409
C        2.168566    2.523546   -0.070527
H        2.557100    2.987628    0.839245
H        2.742539    2.865062   -0.935300
H        1.118959    2.781766   -0.198332
O       -0.131140   -2.139129    0.012728
H        1.625670   -3.144607    0.255346
H        3.908829   -1.771199    0.398820
Pd      -0.747227    0.107465   -0.213327
C       -2.883178    0.048474   -1.073882
C       -3.057296   -0.211575    0.259842
H       -2.746838   -0.760545   -1.788371
H       -3.089581    1.033003   -1.485121
H       -0.862767    1.624762   -0.328471
H       -2.997492   -1.250299    0.589316
C       -3.534988    0.778028    1.281907
H       -3.533101    1.801276    0.896854
H       -4.563001    0.518288    1.569562
H       -2.932966    0.737783    2.196166

25
Pd-G-t_130, G=-946.721164 a.u.
C       -3.353901    0.674739    0.258381
C       -1.335507    2.119672    0.150091
C       -3.511864   -0.662047    0.191756
C       -1.282298   -0.303444    0.002144
H       -4.403702   -1.268195    0.239966
N       -2.239409   -1.236678    0.035861
N       -1.973983    0.902897    0.141211
C       -2.048469   -2.687436   -0.071629
H       -2.422339   -3.168347    0.835716
H       -2.596413   -3.059535   -0.940865
H       -0.986105   -2.890651   -0.188306
H       -1.999382    2.975673    0.259899
H       -4.067897    1.475435    0.375542
S        0.288228    2.302768    0.007244
Pd       0.729271   -0.212015   -0.206107
C        2.867901   -0.381087   -1.087726
C        3.088166   -0.027768    0.216483
H        2.795814    0.372623   -1.868532
H        2.974060   -1.411762   -1.413792
H        0.773364   -1.755008   -0.321365
H        3.152227    1.033822    0.457079
C        3.469015   -0.973466    1.317608
H        3.350098   -2.018873    1.020682
H        4.522342   -0.804185    1.580250
H        2.885307   -0.791112    2.226604

28
Pd-G-t_131, G=-625.945434 a.u.
C        1.988069    0.463023    0.125076
C        3.361672    0.253167    0.240395
C        3.852529   -1.054123    0.178760
C        2.952474   -2.100296    0.002597
C        1.588244   -1.806138   -0.103979
N        1.111243   -0.560830   -0.043007
H        4.917270   -1.245677    0.265657
H        4.032201    1.096156    0.373982
H        3.287092   -3.130524   -0.053176
H        0.859688   -2.599210   -0.243961
C        1.412234    1.812203    0.172429
H        2.091074    2.657542    0.309613
N        0.148346    2.000881    0.053371
C       -0.405892    3.352818    0.097923
H       -0.938616    3.545011   -0.837552
H       -1.129772    3.409189    0.915611
H        0.377004    4.105435    0.241450
Pd      -0.981000    0.241298   -0.203291
C       -2.156589   -1.445722   -1.060251
C       -2.203910   -1.638254    0.306283
H       -1.404247   -1.938466   -1.671664
H       -3.006995   -1.027691   -1.591546
H       -2.314340    1.002436   -0.306323
H       -1.426675   -2.250349    0.765563
C       -3.383664   -1.332360    1.183597
H       -4.119274   -0.701283    0.678790
H       -3.867703   -2.279913    1.458303
H       -3.078817   -0.848629    2.117118

26
Pd-G-t_132, G=-587.442991 a.u.
C       -2.159837    0.509614    0.149025
C       -3.530258    0.216396    0.256253
C       -3.649056   -1.175276    0.131077
C       -2.349458   -1.678219   -0.047929
N       -1.453440   -0.669023   -0.036787
H       -4.328464    0.932879    0.406355
H       -4.559401   -1.759712    0.164401
H       -2.030601   -2.703157   -0.182165
C       -1.423740    1.720899    0.193958
H       -1.958787    2.666647    0.331879
N       -0.125791    1.712846    0.070846
C        0.606696    2.962300    0.111788
H       -0.059066    3.829675    0.227392
H        1.317602    2.965983    0.948997
H        1.186050    3.097776   -0.811030
Pd       0.561926   -0.387194   -0.216956
C        2.596190   -0.070838   -1.041171
C        2.726312   -0.075768    0.333569
H        2.481103    0.860186   -1.589506
H        2.861657   -0.944772   -1.628820
H        0.808088   -1.909060   -0.416689
H        2.671679    0.878996    0.855501
C        3.273521   -1.222497    1.141224
H        3.282602   -2.152278    0.565953
H        4.303460   -0.993283    1.450691
H        2.687875   -1.385379    2.051854

24
Pd-G-t_133, G=-606.528993 a.u.
C       -1.931785    0.777545    0.138158
C       -3.316649    0.828398    0.265557
C       -4.044678   -0.365556    0.205331
C       -3.353785   -1.557424    0.020282
C       -1.956688   -1.532352   -0.100199
N       -1.259048   -0.393801   -0.042766
H       -5.125623   -0.357732    0.301245
H       -3.813199    1.783330    0.408451
H       -3.873767   -2.507976   -0.032943
H       -1.389314   -2.443792   -0.245586
C       -1.105474    1.999590    0.191898
H       -1.620739    2.960315    0.338238
O        0.118492    1.972359    0.079406
Pd       0.855833   -0.149668   -0.227584
C        2.899123    0.138131   -1.020448
C        3.032520    0.219500    0.355036
H        2.751520    1.035349   -1.617784
H        3.207965   -0.755357   -1.556340
H        1.175148   -1.627516   -0.421787
H        2.915141    1.200859    0.817289
C        3.603912   -0.854571    1.233265
H        3.668133   -1.818246    0.721543
H        4.617274   -0.552140    1.532289
H        3.025559   -0.974172    2.155105

26
Pd-G-t_134, G=-607.682241 a.u.
C        1.829119    1.456429    0.177771
H        2.606270    2.212383    0.311049
N        0.591112    1.806736    0.060181
C        0.232986    3.226013    0.104466
H       -0.263932    3.499636   -0.830579
H       -0.468831    3.393311    0.926357
H        1.117561    3.856461    0.245613
C        2.263017    0.092920    0.143067
C        3.489770   -0.512704    0.236397
O        1.288120   -0.878692   -0.022604
C        3.269953   -1.917164    0.123522
H        4.438775   -0.011165    0.369171
C        1.927968   -2.090148   -0.031643
H        4.015845   -2.698473    0.153433
H        1.297275   -2.956988   -0.156010
Pd      -0.810949    0.260518   -0.200854
C       -2.257602   -1.183719   -1.082088
C       -2.348534   -1.383939    0.281676
H       -1.596697   -1.791883   -1.696111
H       -3.019676   -0.619693   -1.613537
H       -1.955742    1.246999   -0.292036
H       -1.688446   -2.126115    0.734104
C       -3.464548   -0.893299    1.158466
H       -4.079770   -0.139048    0.661113
H       -4.105307   -1.748436    1.414249
H       -3.089195   -0.484756    2.102206

28
Pd-G-t_135, G=-912.545294 a.u.
C        2.106658    0.203476    0.127384
C        3.435393   -0.226801    0.233703
C        3.728755   -1.588832    0.167133
C        2.685062   -2.492469   -0.006631
C        1.383177   -1.994216   -0.103773
N        1.087371   -0.692277   -0.037445
H        4.755108   -1.932851    0.248164
H        4.225920    0.504565    0.364782
H        2.860397   -3.560888   -0.067187
H        0.547603   -2.673433   -0.241808
C        1.771905    1.622847    0.181470
H        2.585085    2.331967    0.314372
C       -0.069364    3.903097    0.109519
H       -0.536506    4.247036   -0.818728
H       -0.737141    4.146581    0.941888
H        0.890080    4.408754    0.247465
P        0.171329    2.088645    0.032373
Pd      -1.023185    0.159617   -0.213534
C       -2.220239   -1.629217   -1.028224
C       -2.308248   -1.785231    0.332333
H       -1.437703   -2.117354   -1.604448
H       -3.045211   -1.206684   -1.595482
H       -2.351287    0.935716   -0.333635
H       -1.534090   -2.364158    0.837757
C       -3.498983   -1.425802    1.171985
H       -4.223000   -0.819895    0.621325
H       -3.993523   -2.353186    1.492567
H       -3.205455   -0.893388    2.082655

24
Pd-G-t_136, G=-929.494734 a.u.
C       -2.030913    0.653345    0.127259
C       -3.424471    0.583196    0.237753
C       -4.060133   -0.659437    0.176421
C       -3.277896   -1.794429    0.005605
C       -1.885808   -1.657498   -0.099766
N       -1.270786   -0.471130   -0.041255
H       -5.139684   -0.731316    0.260615
H       -3.997153    1.495388    0.370006
H       -3.718504   -2.784144   -0.048664
H       -1.252202   -2.524620   -0.235037
C       -1.366665    1.943912    0.191603
H       -2.018148    2.807827    0.324312
S        0.251410    2.201360    0.081551
Pd       0.848155   -0.239123   -0.222084
C        2.915547   -0.164969   -1.043591
C        3.077969   -0.046934    0.324770
H        2.859669    0.717543   -1.676514
H        3.115803   -1.107267   -1.545566
H        1.065805   -1.758920   -0.408240
H        3.091954    0.956333    0.751403
C        3.528430   -1.147836    1.239136
H        3.471311   -2.130012    0.763175
H        4.573362   -0.956571    1.521078
H        2.949221   -1.164523    2.168124

22
Pd-G-t_137, G=-568.046186 a.u.
C       -2.099031    0.650106    0.170469
C       -3.476319    0.355186    0.283181
C       -3.596957   -1.025639    0.136560
C       -2.291770   -1.531020   -0.060892
N       -1.395095   -0.534952   -0.040859
H       -4.270943    1.071322    0.451018
H       -4.506321   -1.611627    0.165843
H       -1.983010   -2.556997   -0.213391
C       -1.361347    1.848058    0.232171
H       -1.894453    2.795844    0.398007
O       -0.104754    1.888740    0.104926
Pd       0.615605   -0.199932   -0.223470
C        2.613107    0.289342   -1.031555
C        2.725017    0.319405    0.344822
H        2.391046    1.194643   -1.590660
H        2.984485   -0.556436   -1.603486
H        0.956141   -1.687082   -0.440891
H        2.535997    1.267732    0.847889
C        3.384013   -0.747011    1.177394
H        3.507771   -1.678898    0.618461
H        4.376702   -0.398492    1.496271
H        2.808180   -0.958947    2.084285

22
Pd-G-t_138, G=-891.021982 a.u.
C       -2.223025    0.453790    0.152539
C       -3.565133   -0.023406    0.244774
C       -3.510579   -1.399135    0.109735
C       -2.138758   -1.733159   -0.062168
N       -1.373317   -0.640302   -0.036914
H       -4.442663    0.593034    0.392767
H       -4.335255   -2.099325    0.128241
H       -1.703031   -2.713730   -0.200749
C       -1.714712    1.741192    0.222257
H       -2.417059    2.561005    0.369074
S       -0.069693    2.128942    0.092747
Pd       0.645656   -0.279293   -0.219444
C        2.679162    0.021535   -1.056900
C        2.809685    0.118264    0.314070
H        2.537491    0.908665   -1.667982
H        2.964037   -0.886869   -1.579535
H        0.922048   -1.808446   -0.405072
H        2.731378    1.105396    0.767532
C        3.365522   -0.962402    1.201256
H        3.386980   -1.931003    0.694191
H        4.391271   -0.698316    1.496135
H        2.779996   -1.063976    2.120870

22
Pd-G-t_139, G=-588.258933 a.u.
C       -2.221832    0.667627    0.177536
C       -3.567247    0.409151    0.286340
C       -3.735867   -0.996948    0.152592
C       -2.490931   -1.526372   -0.030225
O       -1.549087   -0.536538   -0.019222
H       -4.343783    1.146052    0.443655
H       -4.664077   -1.549432    0.187291
H       -2.118963   -2.529397   -0.175767
C       -1.406773    1.844363    0.219354
H       -1.917212    2.803734    0.377286
O       -0.171595    1.818423    0.086401
Pd       0.717862   -0.211022   -0.248114
C        2.675053    0.297818   -1.005447
C        2.794479    0.336250    0.387400
H        2.453443    1.205324   -1.563460
H        3.102749   -0.525644   -1.571169
H        1.239234   -1.628897   -0.468053
H        2.576495    1.283532    0.882674
C        3.503109   -0.690514    1.218006
H        3.666262   -1.626298    0.677799
H        4.481666   -0.277421    1.502208
H        2.968051   -0.897872    2.149995

22
Pd-G-t_140, G=-911.241622 a.u.
C        1.811419   -2.041141   -0.046646
C        3.173125   -1.997009    0.095610
C        3.514422   -0.630593    0.219841
C        2.336796    0.098525    0.146655
O        1.279268   -0.790494   -0.018675
H        1.110499   -2.853096   -0.172455
H        3.841683   -2.846029    0.108199
H        4.504125   -0.212461    0.347226
C        2.069095    1.475502    0.203961
H        2.939847    2.117238    0.337546
S        0.589364    2.235428    0.092384
Pd      -0.857605    0.365638   -0.196722
C       -2.320423   -1.112175   -1.073143
C       -2.444365   -1.292919    0.287685
H       -1.650233   -1.732804   -1.664312
H       -3.057771   -0.538975   -1.629382
H       -1.996709    1.357038   -0.294949
H       -1.799938   -2.032211    0.767012
C       -3.562416   -0.762472    1.137101
H       -4.158864   -0.011105    0.613209
H       -4.220436   -1.600031    1.406896
H       -3.192262   -0.336128    2.075105

33
Pd-G-t_141, G=-758.258932 a.u.
C        2.903493    0.503970    0.131012
C        1.246467   -1.364715    0.022892
C        2.327704   -2.249277    0.126344
C        3.652037   -1.763501    0.227640
C        3.973220   -0.420151    0.233413
C        2.740570    1.878239    0.094149
C        0.664274    0.988539   -0.061723
H        2.140584   -3.315423    0.128559
H        4.455037   -2.492817    0.305283
H        4.994345   -0.067065    0.312086
H        3.467029    2.673547    0.139986
N        1.381413    2.132930   -0.022814
N        1.600563   -0.002754    0.032466
C        0.815110    3.472969   -0.093282
H        1.060829    4.030241    0.816060
H        1.219172    4.003046   -0.961279
H       -0.266129    3.380056   -0.188272
N       -0.064799   -1.573936   -0.087170
C       -0.501929   -2.953889   -0.124090
H       -1.588172   -2.992875   -0.250480
H       -0.053823   -3.512907   -0.962095
H       -0.256434   -3.499958    0.802122
Pd      -1.205995    0.283293   -0.201296
C       -3.202524   -0.520418   -0.968335
C       -3.274450   -0.601733    0.398639
H       -2.853064   -1.358082   -1.565132
H       -3.679642    0.293805   -1.505907
H       -1.804287    1.734139   -0.285943
H       -2.938098   -1.518977    0.880030
C       -4.032988    0.354164    1.279405
H       -4.301507    1.268453    0.742928
H       -4.956515   -0.126264    1.634080
H       -3.449729    0.630740    2.163843

37
Pd-G-t_142, G=-797.933776 a.u.
C        2.905114    0.725763    0.094300
C        1.439250   -1.242963    0.037277
C        2.539235   -2.041430    0.083766
C        3.859085   -1.477084    0.134104
C        4.045393   -0.124133    0.144147
C        2.666151    2.081052    0.075656
C        0.637920    1.076205   -0.020366
H        2.420030   -3.118960    0.087428
H        4.711494   -2.146768    0.167947
H        5.034686    0.317617    0.185309
H        3.351606    2.913280    0.103994
N        1.298191    2.257088    0.006569
N        1.627635    0.132371    0.037320
C        0.669971    3.580094   -0.039493
H        0.954734    4.149108    0.848858
H        0.998595    4.109534   -0.937297
H       -0.410196    3.450385   -0.063444
N        0.053336   -1.666622    0.006319
C       -0.212788   -2.545422   -1.165644
H        0.359429   -3.480083   -1.111685
H       -1.276770   -2.792697   -1.181801
H        0.046810   -2.015085   -2.083922
C       -0.297885   -2.365771    1.275969
H       -1.355858   -2.634280    1.250540
H        0.292449   -3.281389    1.406112
H       -0.118785   -1.697274    2.120416
Pd      -1.218240    0.334743   -0.181989
C       -3.253912   -0.298190   -1.088395
C       -3.418791   -0.490739    0.256149
H       -2.944704   -1.110362   -1.741362
H       -3.631671    0.594708   -1.578424
H       -1.779179    1.763880   -0.286021
H       -3.190661   -1.475767    0.664215
C       -4.128929    0.449493    1.188955
H       -4.314249    1.421484    0.724305
H       -5.095678    0.010233    1.470435
H       -3.566060    0.603133    2.115887

29
Pd-G-t_143, G=-738.874013 a.u.
C        2.858522    0.302729    0.136825
C        1.130602   -1.509230   -0.031823
C        2.171350   -2.430157    0.045664
C        3.516035   -1.997276    0.163096
C        3.888205   -0.669198    0.210672
C        2.742102    1.682447    0.145704
C        0.635544    0.869935   -0.040123
H        1.923692   -3.484170    0.011336
H        4.290993   -2.758039    0.218363
H        4.923066   -0.361418    0.301561
H        3.493322    2.452418    0.218224
N        1.391105    1.985495    0.037757
N        1.538778   -0.158008    0.020163
C        0.866429    3.344399    0.011785
H        1.130222    3.864091    0.937950
H        1.284644    3.889480   -0.839869
H       -0.217476    3.289459   -0.083308
O       -0.129203   -1.711648   -0.143375
Pd      -1.236562    0.181734   -0.210897
C       -3.205026   -0.645984   -1.030944
C       -3.209334   -0.929329    0.309868
H       -2.799265   -1.353197   -1.749120
H       -3.773685    0.188805   -1.430980
H       -1.852187    1.608339   -0.241506
H       -2.753820   -1.864058    0.635283
C       -3.997736   -0.176488    1.346412
H       -4.368130    0.776992    0.958489
H       -4.859830   -0.780368    1.664120
H       -3.395409    0.021600    2.239444

37
Pd-G-t_144, G=-1084.572043 a.u.
C        3.014192    0.665587    0.141430
C        1.470251   -1.241263   -0.005867
C        2.542001   -2.081870    0.048401
C        3.882622   -1.577744    0.149232
C        4.116887   -0.232528    0.195503
C        2.839838    2.029960    0.162934
C        0.767567    1.122123    0.001261
H        2.381038   -3.154439    0.014441
H        4.708510   -2.279619    0.188835
H        5.120862    0.170286    0.272967
H        3.563096    2.826749    0.231475
N        1.484669    2.270743    0.077827
N        1.714584    0.131520    0.040737
C        0.911660    3.621305    0.071723
H        0.235451    3.738983    0.919673
H        1.726888    4.341360    0.149415
H        0.363657    3.785267   -0.857343
C       -0.447047   -2.674067   -1.658282
H        0.204670   -3.551841   -1.606235
H       -1.481775   -3.011406   -1.778501
H       -0.176219   -2.074188   -2.531432
C       -0.613769   -2.838381    1.239714
H       -1.650495   -3.187659    1.196953
H        0.049680   -3.705799    1.165667
H       -0.453383   -2.343696    2.201611
P       -0.322705   -1.640031   -0.133719
Pd      -1.197376    0.645950   -0.147974
C       -3.431500    1.059435   -0.666060
C       -3.434302   -0.172175   -0.062158
H       -3.369327    1.159794   -1.746133
H       -3.722622    1.947974   -0.114448
H       -1.430096    2.200812   -0.184034
H       -3.381905   -1.052172   -0.701368
C       -3.834499   -0.402190    1.371914
H       -3.801361    0.523226    1.954105
H       -4.863383   -0.785752    1.402339
H       -3.201613   -1.146133    1.866167

29
Pd-G-t_145, G=-1061.853285 a.u.
C        2.893017    0.593731    0.125656
C        1.468941   -1.430410    0.011874
C        2.621102   -2.183353    0.102549
C        3.901814   -1.574176    0.202109
C        4.058174   -0.209509    0.215044
C        2.608995    1.942675    0.106322
C        0.613991    0.869356   -0.048853
H        2.529349   -3.263016    0.094644
H        4.777008   -2.214395    0.269649
H        5.030984    0.262659    0.291045
H        3.262884    2.798460    0.158299
N        1.236626    2.072975    0.001297
N        1.639717   -0.041630    0.027609
C        0.573628    3.371116   -0.047509
H        0.784957    3.928146    0.870267
H        0.938284    3.938765   -0.908848
H       -0.498201    3.204008   -0.140755
S       -0.156433   -2.025259   -0.121588
Pd      -1.270029    0.179866   -0.202260
C       -3.331546   -0.421489   -1.015689
C       -3.353881   -0.769142    0.309647
H       -3.033641   -1.136415   -1.777159
H       -3.796192    0.496946   -1.361459
H       -1.826592    1.657677   -0.238533
H       -3.040013   -1.774426    0.585327
C       -4.014625    0.032584    1.397483
H       -4.253393    1.046185    1.062747
H       -4.946823   -0.462831    1.705191
H       -3.376427    0.100832    2.284807

33
Pd-G-t_146, G=-1101.509064 a.u.
C       -2.868857    0.853751   -0.131309
C       -1.586198   -1.225967   -0.287322
C       -2.740074   -1.902245   -0.545488
C       -4.001469   -1.220060   -0.580923
C       -4.067995    0.129257   -0.375581
C       -2.532271    2.169099    0.094819
C       -0.591975    0.997975    0.137932
H       -2.696730   -2.970722   -0.725341
H       -4.901866   -1.791097   -0.778704
H       -5.010296    0.665418   -0.401341
H       -3.153465    3.048908    0.150360
N       -1.165080    2.221144    0.252674
N       -1.644829    0.151940   -0.092076
C       -0.428176    3.469542    0.480308
H        0.108913    3.754316   -0.427072
H       -1.141964    4.250186    0.745420
H        0.280476    3.328511    1.296329
S        0.036627   -1.969022   -0.206288
C       -0.007788   -2.755075    1.462257
H       -0.773110   -3.532778    1.473566
H        0.974105   -3.212287    1.608104
H       -0.193400   -2.011324    2.238080
Pd       1.283655    0.247298    0.152947
C        3.426488   -0.373066    0.782385
C        3.424097   -0.527996   -0.577902
H        3.210315   -1.208548    1.443731
H        3.856900    0.510207    1.245466
H        1.799555    1.688152    0.363772
H        3.150941   -1.502173   -0.984634
C        3.988480    0.454757   -1.563108
H        4.211440    1.418529   -1.097631
H        4.919441    0.045826   -1.979189
H        3.308381    0.616095   -2.406454

28
Pd-G-t_147, G=-1106.375363 a.u.
C        4.012066   -1.559982    0.185130
C        2.662367   -1.905466    0.105994
C        1.555376   -1.059251    0.023314
C        4.620282   -0.299245    0.204573
C        1.505267    0.334838   -0.001180
C        4.013917    0.951915    0.148359
C        2.651884    1.257379    0.058010
H        4.690922   -2.407265    0.240193
H        2.442912   -2.968603    0.108460
H        5.704538   -0.299943    0.272448
H        4.680950    1.810825    0.177691
C        0.720127    2.388491   -0.080522
H       -0.040654    3.154228   -0.140323
C        2.090905    2.551420    0.003588
H        2.632788    3.486869    0.024036
N        0.361224    1.067736   -0.083536
Cl      -0.000746   -1.913045   -0.062186
Pd      -1.541279    0.233237   -0.210279
C       -3.501733   -0.483713   -0.971101
C       -3.577045   -0.627518    0.401802
H       -3.197135   -1.313155   -1.605520
H       -3.996536    0.344836   -1.470901
H       -2.187349    1.605879   -0.293418
H       -3.262504   -1.579546    0.832448
C       -4.331102    0.282685    1.328714
H       -4.605643    1.225683    0.848802
H       -5.252350   -0.227311    1.642420
H       -3.760874    0.496896    2.238318

28
Pd-G-t_148, G=-1106.409095 a.u.
C        2.538026   -2.182921    0.133827
C        1.477274   -1.311489    0.039207
C        1.649517    0.097232    0.020058
C        2.995982    0.584169    0.104796
C        4.079997   -0.326015    0.201692
C        3.856596   -1.682567    0.215938
H        2.359002   -3.252826    0.144744
C        3.199040    1.986108    0.088215
H        5.088658    0.070898    0.264217
H        4.683754   -2.380548    0.289808
C        2.121170    2.834368   -0.006411
C        0.830460    2.283563   -0.085517
H        4.211984    2.373571    0.150967
H        2.240145    3.911836   -0.021819
H       -0.032956    2.931693   -0.161038
N        0.587956    0.971304   -0.074008
Cl      -0.147213   -2.012247   -0.061666
Pd      -1.405814    0.235538   -0.215907
C       -3.405628   -0.346926   -0.979419
C       -3.495924   -0.493909    0.393724
H       -3.151134   -1.190723   -1.616831
H       -3.849409    0.512233   -1.475311
H       -1.990222    1.637660   -0.304273
H       -3.240808   -1.465272    0.819800
C       -4.195003    0.455532    1.322774
H       -4.408178    1.417298    0.849125
H       -5.147435    0.000237    1.627936
H       -3.618049    0.625399    2.237465

28
Pd-G-t_149, G=-746.016035 a.u.
C        3.816301   -1.800709    0.154198
C        2.448035   -2.054837    0.066119
C        1.424639   -1.119111   -0.000881
C        4.504630   -0.578621    0.198462
C        1.467127    0.269667    0.000126
C        3.992531    0.715593    0.165116
C        2.654046    1.120894    0.077637
H        4.441782   -2.688610    0.194945
H        2.125787   -3.091855    0.046101
H        5.585950   -0.656093    0.268566
H        4.722309    1.521010    0.212389
C        0.776886    2.350661   -0.045675
H        0.055711    3.155077   -0.093853
C        2.156644    2.442792    0.044736
H        2.742141    3.351003    0.082719
N        0.354692    1.050195   -0.072414
F        0.164693   -1.652713   -0.081853
Pd      -1.518413    0.165702   -0.214299
C       -3.410062   -0.693390   -0.978239
C       -3.485442   -0.820126    0.396764
H       -3.037462   -1.508786   -1.595343
H       -3.962900    0.085641   -1.497091
H       -2.221988    1.498200   -0.291876
H       -3.098016   -1.737610    0.844419
C       -4.317818    0.041068    1.303568
H       -4.663377    0.951478    0.806786
H       -5.198361   -0.535869    1.617896
H       -3.774746    0.313892    2.214093

28
Pd-G-t_150, G=-746.047864 a.u.
C        2.243419   -2.352880    0.088634
C        1.289370   -1.376421    0.008824
C        1.585179    0.004132    0.017477
C        2.962343    0.374504    0.116426
C        3.955037   -0.637383    0.199581
C        3.602946   -1.968723    0.185803
H        1.949521   -3.396976    0.076313
C        3.262750    1.759864    0.125488
H        4.997169   -0.342566    0.274138
H        4.364035   -2.739052    0.249134
C        2.245435    2.683957    0.041197
C        0.914228    2.235257   -0.053529
H        4.298843    2.077946    0.199051
H        2.444613    3.749695    0.045689
H        0.097868    2.943972   -0.121520
N        0.584892    0.945052   -0.065673
F       -0.036142   -1.742837   -0.086505
Pd      -1.383497    0.185205   -0.221541
C       -3.328491   -0.536045   -0.989203
C       -3.407135   -0.688246    0.383973
H       -3.004418   -1.358208   -1.624306
H       -3.838968    0.283812   -1.487984
H       -2.025789    1.550666   -0.296441
H       -3.067783   -1.634431    0.809934
C       -4.183269    0.200238    1.312395
H       -4.477885    1.139680    0.837531
H       -5.093942   -0.332860    1.618693
H       -3.622244    0.419530    2.226510

30
Pd-G-t_151, G=-702.094637 a.u.
C        2.946311    1.513924    0.174716
C        1.589400    0.969344    0.054038
C        4.010809    0.670264    0.238467
C        1.505673   -0.484754    0.015833
C        2.654737   -1.354812    0.082394
C        3.888496   -0.785218    0.193049
C        2.096617   -2.696118    0.003649
H        2.641636   -3.629619    0.021276
C        0.746477   -2.531687   -0.097709
H        5.009810    1.085897    0.327009
H        4.795002   -1.381959    0.249146
H       -0.022691   -3.287184   -0.180165
N        0.384968   -1.163457   -0.087815
H        3.104125    2.584236    0.212134
C        0.357547    3.069150   -0.007359
H       -0.126765    3.389625   -0.935742
H       -0.302426    3.355051    0.818057
H        1.317821    3.577198    0.098503
N        0.459931    1.617304   -0.025394
Pd      -1.251804    0.349524   -0.210153
C       -2.997009   -0.782220   -1.011887
C       -3.029324   -1.002884    0.350935
H       -2.491228   -1.476603   -1.678500
H       -3.680121   -0.076203   -1.475622
H       -2.216818    1.547064   -0.288127
H       -2.481793   -1.860414    0.742716
C       -3.971281   -0.337753    1.311453
H       -4.464897    0.531580    0.869762
H       -4.741879   -1.065310    1.602591
H       -3.461783   -0.031799    2.230982

32
Pd-G-t_152, G=-741.024559 a.u.
C       -3.624859    1.788819    0.191433
C       -2.264962    1.971286    0.092360
C       -1.197069    1.006832   -0.001607
C       -4.427468    0.616292    0.234000
C       -1.467276   -0.411100   -0.004952
C       -4.007172   -0.691165    0.182124
C       -2.679931   -1.165487    0.074034
H       -4.194127    2.716141    0.249021
H       -5.498340    0.785318    0.317508
H       -4.778588   -1.458755    0.228110
C       -0.906689   -2.550741   -0.087189
H       -0.231310   -3.391973   -0.155434
C       -2.281615   -2.536014    0.018680
H       -2.942126   -3.392753    0.053003
N       -0.417306   -1.270320   -0.101364
N        0.085516    1.351604   -0.092190
C        0.460378    2.752908   -0.120226
H        0.007908    3.295019   -0.964804
H        0.184889    3.285061    0.803780
H        1.545410    2.834271   -0.230346
H       -1.947969    3.008571    0.086396
Pd       1.411282   -0.379948   -0.211544
C        3.281364    0.551295   -0.934090
C        3.323176    0.602347    0.446352
H        2.911509    1.390806   -1.516512
H        3.848210   -0.197599   -1.479414
H        2.163704   -1.746462   -0.307437
H        2.935577    1.493094    0.939453
C        4.164598   -0.295920    1.313882
H        4.508928   -1.177783    0.767150
H        5.043978    0.260406    1.669637
H        3.611036   -0.630870    2.196985

32
Pd-G-t_153, G=-741.040816 a.u.
C       -2.083623    2.282814    0.132036
C       -1.105844    1.269115    0.018486
C       -1.601711   -0.092757    0.017885
C       -2.998298   -0.384385    0.124558
C       -3.926165    0.678707    0.235711
C       -3.450195    1.978407    0.236629
H       -1.777201    3.322367    0.140128
C       -3.371348   -1.751269    0.111342
H       -4.986574    0.460791    0.318033
H       -4.155696    2.802205    0.321984
C       -2.416071   -2.739113   -0.002097
C       -1.062675   -2.373297   -0.104215
H       -4.424977   -2.008507    0.191400
H       -2.686346   -3.790089   -0.014554
H       -0.278090   -3.113287   -0.196163
N       -0.679380   -1.096798   -0.092982
N        0.227346    1.446594   -0.093141
C        0.720911    2.803741   -0.119056
H        0.499093    3.357100    0.810365
H        1.808580    2.804114   -0.245805
H        0.297567    3.390771   -0.952264
Pd       1.284610   -0.393021   -0.221743
C        3.238419    0.330484   -0.935277
C        3.282166    0.380185    0.446613
H        2.955049    1.202433   -1.517909
H        3.729673   -0.472783   -1.476338
H        1.908255   -1.837802   -0.328604
H        2.981141    1.304914    0.936065
C        4.027515   -0.596509    1.316220
H        4.277309   -1.512202    0.774002
H        4.960208   -0.130460    1.666223
H        3.445700   -0.865893    2.203472

36
Pd-G-t_154, G=-780.684675 a.u.
C       -3.807615    1.595465    0.083210
C       -2.430030    1.819328    0.057485
C       -1.369889    0.903494    0.027621
C       -4.532299    0.396943    0.099429
C       -1.497851   -0.487590    0.022759
C       -4.043394   -0.905288    0.093291
C       -2.709080   -1.322404    0.060209
H       -4.412357    2.499093    0.098457
H       -2.146215    2.867260    0.063544
H       -5.613609    0.500628    0.123052
H       -4.785015   -1.701088    0.113610
N       -0.412751   -1.308709   -0.015119
C       -0.860044   -2.596342   -0.002600
H       -0.154606   -3.415492   -0.031339
N        0.008894    1.425110    0.024486
C        0.244051    2.349470   -1.116854
H        0.020411    1.834657   -2.053654
H       -0.361121    3.262389   -1.052100
H        1.296479    2.642667   -1.112364
C        0.293936    2.104952    1.319515
H        0.154655    1.397412    2.139614
H        1.330498    2.448175    1.316158
H       -0.356372    2.974722    1.478582
C       -2.244650   -2.654709    0.045725
H       -2.853908   -3.547845    0.064864
Pd       1.433752   -0.436173   -0.191991
C        3.343197    0.297038   -1.087519
C        3.491449    0.465172    0.273969
H        3.008540    1.114135   -1.721523
H        3.804487   -0.542927   -1.599073
H        2.132196   -1.797358   -0.314443
H        3.217684    1.430879    0.699551
C        4.296084   -0.429716    1.175363
H        4.538710   -1.381680    0.696340
H        5.235585    0.079787    1.430041
H        3.775187   -0.631139    2.117059

36
Pd-G-t_155, G=-780.721909 a.u.
C       -2.261316    2.141312    0.022601
C       -1.273777    1.174740    0.028428
C       -1.646334   -0.197273    0.031517
C       -3.031850   -0.550708    0.047653
C       -4.012756    0.473197    0.037020
C       -3.631645    1.794566    0.018481
H       -1.992598    3.192821    0.026612
C       -3.367188   -1.927768    0.070962
H       -5.062744    0.196151    0.042886
H       -4.378037    2.582153    0.008414
C       -2.371278   -2.877043    0.074539
C       -1.028555   -2.455847    0.039954
H       -4.414064   -2.217907    0.085691
H       -2.594185   -3.937916    0.094396
H       -0.222450   -3.178621    0.025239
N       -0.675124   -1.172868    0.016843
N        0.151071    1.524942    0.076416
C        0.519605    2.479043   -1.002615
H        0.015626    3.446562   -0.888219
H        1.597627    2.654615   -0.964543
H        0.257236    2.050822   -1.972150
C        0.475294    2.105892    1.411118
H        1.541708    2.337553    1.455067
H       -0.089804    3.029109    1.591343
H        0.233264    1.381831    2.191866
Pd       1.278853   -0.460865   -0.188665
C        3.227623    0.046737   -1.158826
C        3.430819    0.246919    0.191462
H        2.949456    0.868930   -1.812958
H        3.591779   -0.850921   -1.649960
H        1.849530   -1.883617   -0.338224
H        3.263182    1.248699    0.586569
C        4.167638   -0.692027    1.104975
H        4.300299   -1.679975    0.656904
H        5.159988   -0.270206    1.315987
H        3.657665   -0.805253    2.067226

26
Pd-G-t_156, G=-682.671762 a.u.
C       -2.880303   -1.811848    0.155109
C       -1.556466   -1.175249    0.042119
C       -3.989238   -1.032714    0.228429
C       -1.556712    0.280933    0.020670
C       -2.746580    1.080483    0.097383
C       -3.945244    0.439525    0.200096
C       -2.255233    2.454060    0.032861
H       -2.845726    3.359733    0.061209
C       -0.895204    2.360123   -0.071658
H       -4.966874   -1.497637    0.311526
H       -4.885668    0.980866    0.262290
H       -0.166498    3.155208   -0.145811
N       -0.467992    1.014822   -0.077717
H       -2.926492   -2.895329    0.175767
O       -0.485871   -1.811429   -0.033981
Pd       1.266038   -0.477204   -0.222485
C        2.983287    0.640818   -0.996852
C        3.029905    0.810988    0.381556
H        2.493860    1.375477   -1.632030
H        3.667335   -0.043309   -1.491647
H        2.245191   -1.645385   -0.311949
H        2.502080    1.665785    0.805630
C        3.989717    0.118416    1.303981
H        4.471832   -0.741179    0.831866
H        4.767841    0.838801    1.593602
H        3.500678   -0.207174    2.227554

28
Pd-G-t_157, G=-721.638029 a.u.
C        3.482287   -2.007067    0.110871
C        2.115351   -2.125850    0.011374
C        1.104928   -1.105775   -0.044435
C        4.324234   -0.863955    0.190899
C        1.419988    0.290890    0.002355
C        3.963364    0.464333    0.188647
C        2.659348    1.003623    0.104777
H        4.017453   -2.955485    0.132812
H        1.703830   -3.131136   -0.035198
H        5.388305   -1.076268    0.263215
H        4.770947    1.191579    0.259327
C        0.922050    2.440729    0.006453
H        0.278094    3.309104   -0.024471
C        2.301826    2.381581    0.104169
H        2.983970    3.219403    0.168304
O       -0.125104   -1.461634   -0.140367
N        0.389122    1.185635   -0.055080
Pd      -1.438614    0.278968   -0.209624
C       -3.233813   -0.725938   -1.001919
C       -3.237993   -0.922240    0.366257
H       -2.782901   -1.458814   -1.665807
H       -3.886350    0.010812   -1.461927
H       -2.244287    1.599365   -0.249029
H       -2.733083   -1.807663    0.751915
C       -4.139591   -0.204214    1.334084
H       -4.579050    0.692930    0.888965
H       -4.954668   -0.875778    1.639897
H       -3.600908    0.086355    2.242001

28
Pd-G-t_158, G=-721.654999 a.u.
C        1.921423   -2.421186    0.045002
C        0.991562   -1.371826   -0.031328
C        1.530894   -0.032920    0.013485
C        2.936155    0.210539    0.127744
C        3.821146   -0.890488    0.199318
C        3.300559   -2.173505    0.156994
H        1.543414   -3.438487    0.013579
C        3.350933    1.565804    0.162381
H        4.889410   -0.715992    0.286330
H        3.977399   -3.023145    0.211907
C        2.423999    2.583370    0.087689
C        1.056483    2.263125   -0.023191
H        4.411453    1.790799    0.248725
H        2.724895    3.625660    0.112590
H        0.297232    3.033398   -0.084618
N        0.632079    1.004199   -0.058133
O       -0.295954   -1.559726   -0.139182
Pd      -1.323112    0.289916   -0.222638
C       -3.212443   -0.532067   -0.996898
C       -3.220478   -0.737224    0.370442
H       -2.830370   -1.297761   -1.666567
H       -3.800792    0.263292   -1.445360
H       -2.007931    1.692770   -0.277410
H       -2.782945   -1.662452    0.743468
C       -4.040144    0.054584    1.352063
H       -4.399733    0.991806    0.918176
H       -4.909647   -0.542311    1.662942
H       -3.466715    0.285449    2.255755

32
Pd-G-t_159, G=-761.276191 a.u.
C       -3.814065    1.633233    0.199098
C       -2.447306    1.896332    0.109426
C       -1.380691    0.992958    0.016534
C       -4.517972    0.421830    0.223837
C       -1.475124   -0.410789   -0.004277
C       -4.004622   -0.867224    0.163094
C       -2.663346   -1.256245    0.062297
H       -4.433999    2.524434    0.260531
H       -5.598200    0.506306    0.300400
H       -4.727356   -1.679670    0.197229
O       -0.086359    1.446412   -0.064613
N       -0.376783   -1.207377   -0.096711
C       -0.803429   -2.507689   -0.093268
H       -0.086123   -3.313778   -0.160508
C       -2.179724   -2.585698    0.001511
H       -2.778406   -3.485762    0.024883
C        0.199085    2.861078   -0.093399
H       -0.125604    3.336484    0.835964
H        1.281619    2.935850   -0.184857
H       -0.275509    3.329704   -0.959501
H       -2.190346    2.948459    0.114212
Pd       1.481009   -0.331626   -0.210338
C        3.392113    0.528643   -0.942613
C        3.470981    0.587838    0.435597
H        3.045950    1.380442   -1.524391
H        3.920835   -0.241268   -1.498199
H        2.189641   -1.667467   -0.316686
H        3.116802    1.493896    0.930741
C        4.282465   -0.337269    1.298732
H        4.601220   -1.231339    0.756600
H        5.179199    0.198535    1.638976
H        3.732043   -0.641658    2.194626

32
Pd-G-t_160, G=-761.260994 a.u.
C        3.899930   -1.201783    0.146023
C        2.492697   -1.424327    0.059122
C        1.459444   -0.491923    0.006705
C        4.524799    0.009697    0.197174
C        1.384963    0.949134    0.016046
C        3.922417    1.306688    0.174765
C        2.615537    1.710711    0.099659
H        4.518620   -2.094706    0.173034
H        5.609081    0.001485    0.262210
H        4.637113    2.125092    0.225926
O        0.262939   -1.170198   -0.071838
N        0.195248    1.528246   -0.050684
H        2.478044    2.784541    0.100791
C        0.099271    2.994576   -0.034810
H       -0.947722    3.281748   -0.079227
H        0.528451    3.412565    0.884361
H        0.611589    3.437636   -0.898102
C        0.533980   -2.520693   -0.071013
C        1.865724   -2.723580    0.007220
H        2.373278   -3.677766    0.027178
H       -0.324274   -3.171524   -0.131471
Pd      -1.505342    0.321981   -0.203784
C       -3.241913   -0.823825   -0.982308
C       -3.315582   -0.943707    0.392909
H       -2.752427   -1.583388   -1.587918
H       -3.892266   -0.136248   -1.516347
H       -2.443406    1.507180   -0.297301
H       -2.813769   -1.792936    0.859916
C       -4.275882   -0.200180    1.277987
H       -4.738596    0.646123    0.763648
H       -5.070683   -0.891750    1.589628
H       -3.789858    0.159973    2.190343

32
Pd-G-t_161, G=-761.309537 a.u.
C       -2.267976    2.207441    0.143590
C       -1.279459    1.252342    0.035031
C       -1.614695   -0.133545    0.018965
C       -2.989547   -0.508266    0.115968
C       -3.986748    0.495266    0.226798
C       -3.626608    1.820934    0.239786
H       -2.023301    3.262300    0.157349
C       -3.296742   -1.891509    0.094974
H       -5.028171    0.198259    0.299942
H       -4.383161    2.594159    0.324226
C       -2.287515   -2.820943   -0.015982
C       -0.956817   -2.374925   -0.106124
H       -4.334925   -2.203262    0.166838
H       -2.492827   -3.885386   -0.035332
H       -0.141668   -3.082210   -0.193972
N       -0.626500   -1.084403   -0.089228
C        0.465691    2.929568   -0.105654
H        0.188370    3.431856    0.825589
H        1.549333    2.927835   -0.215640
H        0.008020    3.429113   -0.964283
O        0.068141    1.546392   -0.064435
Pd       1.337421   -0.349402   -0.215847
C        3.315030    0.335581   -0.948916
C        3.401490    0.397812    0.429599
H        3.036987    1.208326   -1.535840
H        3.780103   -0.478353   -1.498525
H        1.954480   -1.733509   -0.324780
H        3.119121    1.331173    0.919289
C        4.135432   -0.584503    1.297420
H        4.379799   -1.505521    0.762000
H        5.072933   -0.119398    1.632127
H        3.564679   -0.834733    2.197325

30
Pd-G-t_162, G=-988.710095 a.u.
C        3.245680    1.078761    0.184268
C        1.842360    0.752711    0.076666
C        4.181702    0.080743    0.223845
C        1.504200   -0.651600    0.019639
C        2.507846   -1.688807    0.059037
C        3.824987   -1.318217    0.161706
C        1.763885   -2.925607   -0.030984
H        2.164631   -3.929592   -0.034027
C        0.447056   -2.562073   -0.113738
H        5.232988    0.338221    0.303774
H        4.619080   -2.059456    0.197863
H       -0.420143   -3.203274   -0.198782
N        0.283787   -1.168512   -0.079235
H        3.557343    2.116482    0.232297
C        0.834108    3.556715    0.035305
H        1.899784    3.753723    0.172854
H        0.496810    4.004708   -0.906442
H        0.266863    4.019338    0.850373
P        0.472217    1.765150    0.003406
Pd      -1.333960    0.357852   -0.204854
C       -3.102501   -0.872617   -1.015713
C       -3.151461   -1.111444    0.334985
H       -2.539691   -1.524996   -1.679501
H       -3.787757   -0.170594   -1.482820
H       -2.313564    1.555566   -0.291976
H       -2.561459   -1.937863    0.732439
C       -4.105331   -0.465081    1.294199
H       -4.628475    0.383868    0.846576
H       -4.851172   -1.211253    1.602048
H       -3.598009   -0.134642    2.206871

36
Pd-G-t_163, G=-1067.322638 a.u.
C       -4.008926    1.336166    0.211752
C       -2.650044    1.651131    0.132264
C       -1.534991    0.806495    0.038389
C       -4.643540    0.087890    0.221922
C       -1.558662   -0.591287    0.003623
C       -4.067448   -1.177488    0.153200
C       -2.712586   -1.509146    0.056277
H       -4.674625    2.193891    0.275848
H       -2.438848    2.717677    0.145578
H       -5.727685    0.111549    0.292791
H       -4.755021   -2.020507    0.177119
N       -0.420906   -1.345925   -0.090070
C       -0.793682   -2.658690   -0.098902
H       -0.041235   -3.431511   -0.169108
C        0.080279    2.710238   -1.487279
H       -0.085156    2.145601   -2.409252
H       -0.716448    3.451683   -1.370724
H        1.035832    3.238003   -1.574298
C        0.260566    2.662507    1.414989
H        0.214705    2.067845    2.331782
H        1.217531    3.194663    1.397593
H       -0.545739    3.402675    1.425308
C       -2.169514   -2.807183   -0.011868
H       -2.719456   -3.738190    0.000571
P        0.174239    1.546704   -0.055149
Pd       1.490586   -0.533869   -0.209646
C        3.521448    0.009417   -0.990659
C        3.576915    0.259015    0.365175
H        3.292014    0.803254   -1.696499
H        3.956158   -0.894174   -1.406930
H        2.087638   -1.978979   -0.315051
H        3.347664    1.267494    0.708004
C        4.220339   -0.641787    1.380856
H        4.404365   -1.642094    0.980849
H        5.181711   -0.203298    1.682780
H        3.611440   -0.730360    2.286662

36
Pd-G-t_164, G=-1067.359265 a.u.
C       -2.511487    1.980761    0.153958
C       -1.456965    1.087550    0.054227
C       -1.728312   -0.312237    0.027802
C       -3.086173   -0.758842    0.107206
C       -4.131397    0.195776    0.207994
C       -3.851823    1.542446    0.230623
H       -2.314601    3.049376    0.174537
C       -3.345810   -2.151314    0.082787
H       -5.156433   -0.158933    0.267013
H       -4.652695    2.270726    0.307393
C       -2.298969   -3.036077   -0.015653
C       -0.987466   -2.531874   -0.091995
H       -4.372581   -2.501706    0.142186
H       -2.455199   -4.108775   -0.037525
H       -0.147467   -3.208391   -0.172756
N       -0.697165   -1.230025   -0.072551
C        0.539360    2.727168    1.419510
H        0.430834    2.143907    2.338216
H        1.549954    3.147943    1.392424
H       -0.179217    3.552964    1.433406
P        0.293115    1.630972   -0.045895
C        0.356411    2.791494   -1.480494
H       -0.351015    3.618992   -1.365081
H        1.366328    3.206066   -1.565520
H        0.125478    2.249596   -2.401916
Pd       1.332170   -0.576203   -0.211506
C        3.394399   -0.237536   -1.012702
C        3.486223    0.026543    0.339869
H        3.230813    0.563963   -1.728155
H        3.744390   -1.181748   -1.418058
H        1.813835   -2.069123   -0.331516
H        3.356062    1.056804    0.668343
C        4.051672   -0.915637    1.363346
H        4.135358   -1.935099    0.978593
H        5.053561   -0.564952    1.648116
H        3.448223   -0.930032    2.276996

26
Pd-G-t_165, G=-1005.658124 a.u.
C       -3.126571   -1.493776    0.180593
C       -1.747470   -1.028362    0.070182
C       -4.151421   -0.596384    0.228033
C       -1.562221    0.388715    0.020756
C       -2.650369    1.322968    0.067846
C       -3.927510    0.843109    0.171529
C       -2.016579    2.628284   -0.016028
H       -2.504967    3.593422   -0.011356
C       -0.666401    2.382882   -0.102544
H       -5.173926   -0.950849    0.309465
H       -4.787380    1.506572    0.213333
H        0.140527    3.098180   -0.182748
N       -0.390671    1.017603   -0.077030
H       -3.312046   -2.561822    0.222068
S       -0.443009   -2.080163   -0.000079
Pd       1.300817   -0.445114   -0.202395
C        3.022546    0.783035   -1.017026
C        3.074273    1.003676    0.341368
H        2.471844    1.453414   -1.672732
H        3.713701    0.094577   -1.495381
H        2.310613   -1.602488   -0.295397
H        2.497052    1.834700    0.748208
C        4.040883    0.355403    1.287313
H        4.561132   -0.490253    0.830500
H        4.788134    1.103062    1.588394
H        3.545598    0.018804    2.204128

28
Pd-G-t_166, G=-1044.613200 a.u.
C        3.854697   -1.693642    0.169679
C        2.502711   -1.967191    0.082956
C        1.383814   -1.090671    0.001893
C        4.550388   -0.463456    0.207196
C        1.496500    0.323533   -0.000196
C        4.021587    0.809463    0.164386
C        2.665587    1.179226    0.072503
H        4.490935   -2.575892    0.217767
H        2.237853   -3.021290    0.073571
H        5.632974   -0.536699    0.279075
H        4.729945    1.635435    0.205967
C        0.793582    2.417231   -0.059617
H        0.062299    3.211283   -0.114060
C        2.170908    2.507815    0.031576
H        2.763358    3.412632    0.065285
N        0.386473    1.114383   -0.078733
S       -0.186643   -1.822345   -0.099720
Pd      -1.486911    0.280697   -0.206668
C       -3.422142   -0.469367   -0.984348
C       -3.441036   -0.689433    0.379449
H       -3.103504   -1.248964   -1.670484
H       -3.956066    0.370453   -1.418870
H       -2.162478    1.700385   -0.267229
H       -3.095133   -1.654324    0.747046
C       -4.197213    0.150905    1.372770
H       -4.484969    1.116849    0.948700
H       -5.108099   -0.382214    1.681461
H       -3.604554    0.330626    2.275645

28
Pd-G-t_167, G=-1044.636357 a.u.
C        2.381030   -2.248254    0.115216
C        1.320079   -1.348188    0.020073
C        1.637568    0.048921    0.019218
C        3.003200    0.480215    0.111870
C        4.039040   -0.480886    0.204991
C        3.719694   -1.822635    0.205733
H        2.156666   -3.310683    0.117952
C        3.263060    1.871735    0.106898
H        5.069339   -0.143851    0.274636
H        4.506800   -2.568686    0.277114
C        2.224396    2.768867    0.014813
C        0.909104    2.276897   -0.073195
H        4.292400    2.215302    0.176591
H        2.393101    3.840520    0.008199
H        0.066354    2.951287   -0.147659
N        0.622007    0.976624   -0.071076
S       -0.336874   -1.918421   -0.097011
Pd      -1.365766    0.283030   -0.212353
C       -3.346565   -0.304823   -0.991004
C       -3.385767   -0.531867    0.373238
H       -3.088659   -1.104263   -1.679455
H       -3.814801    0.575787   -1.420066
H       -1.949853    1.757538   -0.282223
H       -3.116399   -1.522387    0.735010
C       -4.075972    0.359822    1.369013
H       -4.279407    1.350265    0.952892
H       -5.029822   -0.100146    1.665747
H       -3.477759    0.479506    2.278035

32
Pd-G-t_168, G=-1084.261498 a.u.
C       -3.963964    1.404998    0.544611
C       -2.607225    1.731806    0.497755
C       -1.502629    0.908115    0.243560
C       -4.598980    0.168862    0.374244
C       -1.511284   -0.469415    0.004924
C       -4.022291   -1.070908    0.113137
C       -2.668764   -1.381758   -0.049038
H       -4.625340    2.241376    0.757730
H       -2.376778    2.774957    0.697151
H       -5.681760    0.178969    0.464523
H       -4.708190   -1.910634    0.022653
C       -0.757738   -2.497208   -0.416100
H       -0.009109   -3.251095   -0.616137
C       -2.130253   -2.656604   -0.320191
H       -2.684401   -3.578087   -0.434523
N       -0.381653   -1.197723   -0.225164
S        0.118427    1.724406    0.288392
C        0.051291    2.726388   -1.254781
H        1.003003    3.260279   -1.312121
H       -0.072018    2.084212   -2.127962
H       -0.760874    3.452683   -1.187801
Pd       1.511096   -0.352657   -0.190659
C        3.528450    0.416124   -0.759829
C        3.533411    0.384486    0.620761
H        3.286020    1.329895   -1.296731
H        4.025754   -0.359349   -1.335477
H        2.158787   -1.724192   -0.465710
H        3.225661    1.284819    1.153413
C        4.203222   -0.665994    1.459407
H        4.471586   -1.549795    0.874995
H        5.120959   -0.238502    1.886667
H        3.573555   -0.973099    2.300747

32
Pd-G-t_169, G=-1084.297712 a.u.
C       -2.456603    2.024061    0.617060
C       -1.413098    1.177629    0.288855
C       -1.655940   -0.207436    0.060448
C       -3.004504   -0.682455    0.141182
C       -4.051710    0.220716    0.461656
C       -3.784144    1.548405    0.700366
H       -2.251200    3.071870    0.815368
C       -3.249449   -2.056242   -0.103239
H       -5.067198   -0.159959    0.521012
H       -4.583478    2.236046    0.956245
C       -2.201533   -2.893768   -0.405119
C       -0.899995   -2.362879   -0.450297
H       -4.267608   -2.431321   -0.048061
H       -2.350538   -3.949760   -0.600407
H       -0.056309   -3.003293   -0.671985
N       -0.623927   -1.077299   -0.225495
S        0.249018    1.854710    0.175825
C        0.212824    2.628863   -1.496071
H       -0.531714    3.427207   -1.503784
H        1.203359    3.059595   -1.662616
H       -0.008639    1.887218   -2.264994
Pd       1.375810   -0.365354   -0.183765
C        3.465602    0.201784   -0.713495
C        3.429321    0.229932    0.667968
H        3.316180    1.109124   -1.293412
H        3.915583   -0.634978   -1.239964
H        1.934096   -1.789770   -0.406411
H        3.181554    1.174290    1.152814
C        3.982853   -0.835783    1.568374
H        4.190036   -1.764227    1.030248
H        4.921995   -0.467607    2.004603
H        3.308071   -1.049399    2.403693

26
Pd-G-t_170, G=-1067.908297 a.u.
C        2.880688   -1.822776    0.156489
C        1.684630   -1.135808    0.052709
C        1.641874    0.254758    0.015972
C        2.857600    1.004187    0.086758
C        4.077358    0.312566    0.192282
C        4.078885   -1.078239    0.225449
H        5.015535    0.858780    0.248297
H        5.019191   -1.616159    0.306588
C        1.078541    2.380644   -0.071312
H        0.409632    3.227836   -0.138659
N        0.563148    1.098952   -0.078309
C        2.453147    2.377331    0.026957
H        3.095997    3.247243    0.054448
H        2.896885   -2.906976    0.183616
Cl       0.118257   -2.001626   -0.040481
Pd      -1.285810    0.284240   -0.207525
C       -3.213602   -0.494046   -0.985287
C       -3.290545   -0.576910    0.392053
H       -2.896503   -1.345509   -1.582071
H       -3.707572    0.310144   -1.523762
H       -1.867705    1.689810   -0.311543
H       -2.981336   -1.509047    0.865971
C       -4.071972    0.364414    1.269789
H       -4.332762    1.287155    0.743652
H       -5.002234   -0.125708    1.590096
H       -3.513913    0.625628    2.174702

26
Pd-G-t_171, G=-707.541524 a.u.
C        2.601331   -2.038656    0.109505
C        1.490951   -1.230857    0.020072
C        1.586497    0.152859    0.017435
C        2.857355    0.787272    0.109627
C        4.005598   -0.026370    0.202159
C        3.868174   -1.410357    0.200598
H        4.993785    0.420378    0.275016
H        4.751895   -2.038113    0.271220
C        1.195159    2.315375   -0.022443
H        0.601378    3.218391   -0.071824
N        0.577511    1.083151   -0.060300
C        2.566891    2.191539    0.080305
H        3.277918    3.005694    0.130091
H        2.501099   -3.118686    0.109314
F        0.202785   -1.761511   -0.072951
Pd      -1.247506    0.241116   -0.210271
C       -3.098168   -0.679547   -0.998348
C       -3.169235   -0.772604    0.379325
H       -2.705432   -1.499857   -1.594885
H       -3.660893    0.077864   -1.537529
H       -1.891229    1.610938   -0.300944
H       -2.774925   -1.675148    0.849128
C       -4.034211    0.090583    1.259115
H       -4.375253    0.988911    0.736490
H       -4.918381   -0.481463    1.573718
H       -3.504364    0.395887    2.167226

34
Pd-G-t_172, G=-742.200858 a.u.
C       -2.979687   -1.203608    0.209560
C       -1.670864   -0.755003    0.071037
C       -1.435800    0.617133    0.006532
C       -2.485815    1.581370    0.076838
C       -3.804666    1.108644    0.217835
C       -4.033920   -0.263328    0.282294
H       -3.207898   -2.264752    0.262684
H       -4.641530    1.800868    0.276333
H       -5.050797   -0.631363    0.391226
C       -0.469816    2.566367   -0.148490
H        0.343407    3.276893   -0.254004
C       -0.346094   -2.469686    1.202621
H        0.565490   -3.066276    1.131493
H       -0.287031   -1.816601    2.074960
H       -1.211795   -3.135759    1.312939
N       -0.213695    1.217239   -0.130337
N       -0.481616   -1.632353   -0.020728
C       -0.565135   -2.505667   -1.224122
H        0.344501   -3.104997   -1.298634
H       -1.437359   -3.169104   -1.158851
H       -0.661485   -1.878206   -2.111839
C       -1.823441    2.845159   -0.027016
H       -2.276931    3.827895   -0.017515
Pd       1.263183   -0.297590   -0.206490
C        2.934630    0.886082   -1.012789
C        2.940077    1.083878    0.357147
H        2.409671    1.572090   -1.671292
H        3.649865    0.214143   -1.477983
H        2.246104   -1.528838   -0.253757
H        2.366281    1.919060    0.755084
C        3.920207    0.452675    1.307860
H        4.426742   -0.405123    0.857310
H        4.677362    1.197265    1.593174
H        3.428079    0.123626    2.228797

28
Pd-G-t_173, G=-721.638028 a.u.
C        3.482308   -2.007066    0.110857
C        2.115369   -2.125852    0.011416
C        1.104947   -1.105777   -0.044375
C        4.324255   -0.863951    0.190825
C        1.420001    0.290891    0.002393
C        3.963384    0.464338    0.188555
C        2.659365    1.003628    0.104731
H        4.017476   -2.955483    0.132799
H        1.703848   -3.131140   -0.035121
H        5.388329   -1.076263    0.263103
H        4.770970    1.191586    0.259179
C        0.922056    2.440735    0.006440
H        0.278095    3.309111   -0.024480
C        2.301835    2.381585    0.104113
H        2.983978    3.219410    0.168202
O       -0.125091   -1.461633   -0.140269
N        0.389132    1.185637   -0.055009
Pd      -1.438596    0.278948   -0.209532
C       -3.233763   -0.725862   -1.002069
C       -3.238110   -0.922236    0.366100
H       -2.782791   -1.458710   -1.665946
H       -3.886208    0.010946   -1.462113
H       -2.244257    1.599350   -0.248973
H       -2.733269   -1.807695    0.751768
C       -4.139772   -0.204210    1.333866
H       -4.579139    0.692978    0.888741
H       -4.954915   -0.875742    1.639567
H       -3.601163    0.086291    2.241848

30
Pd-G-t_174, G=-722.794658 a.u.
C       -2.616177    1.852707    0.151758
C       -1.480045    1.066379    0.043368
C       -1.605908   -0.323279    0.017957
C       -2.867645   -0.968204    0.100745
C       -4.021650   -0.163541    0.211344
C       -3.881844    1.217422    0.234322
H       -5.008999   -0.613414    0.277720
H       -4.765224    1.844770    0.318534
C       -1.198012   -2.483694   -0.066921
H       -0.597755   -3.381143   -0.136287
N       -0.591729   -1.246045   -0.082469
O       -0.157984    1.520973   -0.046520
C       -2.570515   -2.370231    0.042664
H       -3.277115   -3.189219    0.077731
C        0.059325    2.927019   -0.069989
H        1.136894    3.075548   -0.162187
H       -0.449134    3.383292   -0.927204
H       -0.297077    3.390645    0.857271
H       -2.558692    2.935382    0.174880
Pd       1.231744   -0.399562   -0.208721
C        3.101083    0.505507   -0.970052
C        3.179113    0.542312    0.410456
H        2.737847    1.359400   -1.536938
H        3.639177   -0.247843   -1.538767
H        1.875233   -1.775683   -0.322972
H        2.823314    1.438228    0.920916
C        4.024662   -0.379781    1.249551
H        4.335156   -1.265449    0.688013
H        4.927490    0.152264    1.581802
H        3.490319   -0.708084    2.146865

30
Pd-G-t_175, G=-722.778890 a.u.
C        2.721275   -1.249951    0.089419
C        1.580341   -0.455727    0.049497
C        1.519059    0.950160    0.056003
C        2.802795    1.547139    0.096018
C        3.979341    0.774341    0.139252
C        3.979656   -0.617645    0.138272
H        2.887825    2.627833    0.096932
H        4.930237    1.301125    0.172117
H        4.903282   -1.186241    0.168181
C        0.309045    3.034582    0.037488
H       -0.714004    3.406741    0.086217
H        0.856545    3.436265    0.905463
H        0.780980    3.449100   -0.869121
C        0.883379   -2.558394    0.001893
H        0.108641   -3.308603   -0.037284
N        0.302985    1.582354    0.043779
O        0.440785   -1.245386   -0.006322
C        2.234472   -2.615331    0.058817
H        2.826202   -3.520605    0.075816
Pd      -1.282937    0.343194   -0.194782
C       -2.883422   -0.922364   -1.036818
C       -3.003450   -1.001829    0.341307
H       -2.328571   -1.671498   -1.596301
H       -3.554006   -0.296146   -1.618745
H       -2.200566    1.543527   -0.380590
H       -2.485262   -1.812681    0.854606
C       -4.060089   -0.298858    1.152783
H       -4.521972    0.518588    0.591494
H       -4.848101   -1.013615    1.430377
H       -3.647701    0.109146    2.081356

34
Pd-G-t_176, G=-1028.854950 a.u.
C        3.213410    0.825258    0.230795
C        1.851276    0.544153    0.092296
C        1.450969   -0.800055    0.009959
C        2.387577   -1.881372    0.059148
C        3.749709   -1.565169    0.200017
C        4.146800   -0.229530    0.284560
H        3.565116    1.852554    0.297284
H        4.498828   -2.352999    0.242896
H        5.202037    0.007560    0.393276
C        0.280399   -2.633028   -0.172348
H       -0.605468   -3.248719   -0.288149
C        0.516929    2.802561    1.463995
H       -0.292296    3.536824    1.408615
H        0.383393    2.198215    2.365020
H        1.478260    3.324407    1.523776
N        0.169105   -1.263171   -0.129350
C        0.780994    2.849773   -1.421141
H       -0.027768    3.583396   -1.490505
H        1.735362    3.370864   -1.288388
H        0.815354    2.274701   -2.350150
C        1.593078   -3.063562   -0.062069
H        1.936289   -4.090035   -0.070846
P        0.464111    1.701655   -0.013911
Pd      -1.333351    0.267846   -0.212144
C       -3.107294   -0.998094   -1.009599
C       -3.096949   -1.225381    0.338256
H       -2.545054   -1.631984   -1.689517
H       -3.807282   -0.296581   -1.454204
H       -2.275794    1.532455   -0.261175
H       -2.481381   -2.037757    0.721407
C       -4.028975   -0.582003    1.326780
H       -4.566138    0.262120    0.885259
H       -4.763965   -1.322348    1.673372
H       -3.488301   -0.227546    2.210870

28
Pd-G-t_177, G=-1044.613200 a.u.
C        3.854719   -1.693622    0.169676
C        2.502734   -1.967180    0.082961
C        1.383831   -1.090669    0.001899
C        4.550402   -0.463432    0.207183
C        1.496505    0.323534   -0.000197
C        4.021590    0.809483    0.164372
C        2.665586    1.179235    0.072497
H        4.490963   -2.575868    0.217764
H        2.237883   -3.021282    0.073583
H        5.632989   -0.536666    0.279054
H        4.729942    1.635460    0.205943
C        0.793573    2.417228   -0.059614
H        0.062284    3.211275   -0.114053
C        2.170899    2.507820    0.031560
H        2.763344    3.412642    0.065258
N        0.386472    1.114377   -0.078727
S       -0.186621   -1.822356   -0.099698
Pd      -1.486916    0.280677   -0.206655
C       -3.422141   -0.469356   -0.984370
C       -3.441064   -0.689415    0.379427
H       -3.103521   -1.248970   -1.670497
H       -3.956034    0.370475   -1.418908
H       -2.162496    1.700364   -0.267219
H       -3.095202   -1.654317    0.747035
C       -4.197245    0.150942    1.372733
H       -4.484963    1.116896    0.948660
H       -5.108153   -0.382154    1.681397
H       -3.604604    0.330643    2.275624

30
Pd-G-t_178, G=-1045.788902 a.u.
C       -2.835175    1.606986    0.645020
C       -1.634875    0.970821    0.334211
C       -1.644652   -0.394107    0.028940
C       -2.857188   -1.149480    0.012442
C       -4.058841   -0.486135    0.313391
C       -4.038245    0.872767    0.624780
H       -5.002361   -1.026985    0.310944
H       -4.967507    1.382182    0.865198
C       -1.094916   -2.460553   -0.493728
H       -0.432748   -3.275732   -0.752621
N       -0.576609   -1.198553   -0.280898
C       -2.464986   -2.483627   -0.333233
H       -3.108763   -3.345929   -0.447438
H       -2.843823    2.662188    0.903547
S       -0.045004    1.802906    0.318392
C       -0.085062    2.634655   -1.323217
H        0.884962    3.116804   -1.474429
H       -0.267834    1.903779   -2.112907
H       -0.869880    3.394017   -1.321694
Pd       1.277270   -0.378370   -0.195320
C        3.269033    0.468214   -0.721186
C        3.257337    0.322517    0.652308
H        3.020713    1.419141   -1.185081
H        3.776794   -0.253898   -1.354123
H        1.873726   -1.765134   -0.532246
H        2.943591    1.174935    1.254241
C        3.951058   -0.780528    1.406031
H        4.218913   -1.612916    0.749300
H        4.870500   -0.386830    1.862576
H        3.324699   -1.166409    2.216899

34
Pd-G-t_179, G=-762.454579 a.u.
C       -2.654067    1.452463    0.092867
C       -1.553075    0.590599    0.016401
C       -1.626660   -0.794677    0.063523
C       -2.910490   -1.331291    0.198437
C       -4.038424   -0.495501    0.279491
C       -3.931830    0.892792    0.228557
H       -3.050676   -2.406512    0.241594
H       -5.016993   -0.952845    0.383989
H       -4.814816    1.520177    0.291956
C       -0.452871   -2.480829   -1.248025
H        0.474912   -3.050826   -1.314097
H       -1.299853   -3.173327   -1.187096
H       -0.562381   -1.857169   -2.136781
C       -0.767685    2.663058   -0.120923
H        0.042841    3.367657   -0.221862
N       -0.402392   -1.606241   -0.031474
C       -0.239033   -2.451551    1.194990
H       -1.079269   -3.147366    1.297175
H        0.689174   -3.018654    1.113323
H       -0.197797   -1.807112    2.074615
O       -0.387400    1.317438   -0.114000
C       -2.105499    2.790053    0.000251
H       -2.651622    3.722826    0.021207
Pd       1.308218   -0.247096   -0.206838
C        3.020113    0.920136   -1.004817
C        3.078868    1.098454    0.365078
H        2.502343    1.633976   -1.641712
H        3.700780    0.236384   -1.505120
H        2.266839   -1.425162   -0.258875
H        2.533679    1.940331    0.794602
C        4.055613    0.424305    1.284643
H        4.551254   -0.426329    0.809799
H        4.823237    1.156575    1.570888
H        3.576518    0.089922    2.210423

28
Pd-G-t_180, G=-741.855694 a.u.
C        3.463207   -2.084373    0.094734
C        2.095462   -2.144376   -0.001713
C        1.120368   -1.083528   -0.047175
C        4.356892   -0.972948    0.181411
C        1.542179    0.287501    0.015207
C        4.062887    0.365082    0.191470
C        2.765713    0.946507    0.115456
H        3.958121   -3.052743    0.107296
H        1.639737   -3.129414   -0.056101
H        5.409391   -1.234304    0.247967
H        4.893021    1.062464    0.264362
C        1.117145    2.478327    0.037255
H        0.434964    3.313924    0.009215
C        2.459891    2.357396    0.127276
H        3.173357    3.166802    0.195496
O       -0.112652   -1.369463   -0.142946
O        0.532278    1.231329   -0.032105
Pd      -1.531637    0.291383   -0.227613
C       -3.280304   -0.717177   -0.986561
C       -3.294012   -0.919059    0.396835
H       -2.827587   -1.455582   -1.644669
H       -3.970480   -0.015620   -1.447092
H       -2.465761    1.506562   -0.278575
H       -2.769606   -1.795443    0.779283
C       -4.230812   -0.243489    1.353571
H       -4.698582    0.644835    0.921926
H       -5.021746   -0.959648    1.618536
H       -3.728248    0.030454    2.286397

26
Pd-G-t_181, G=-703.375027 a.u.
C        1.581408    2.345320    0.051228
C        2.884183    1.997446    0.163001
C        2.957524    0.546676    0.147995
C        1.640572    0.119888    0.022563
C        3.959793   -0.438014    0.225563
C        1.159508   -1.196449   -0.038639
C        2.194436   -2.154265    0.043640
C        3.542588   -1.769569    0.170307
H        5.008741   -0.178382    0.324463
H        1.056123    3.286648    0.017505
H        3.709303    2.691972    0.247731
H        4.293095   -2.554597    0.227676
O        0.775970    1.214763   -0.038368
O       -0.128663   -1.452812   -0.161898
H        1.925344   -3.205733    0.004850
Pd      -1.254456    0.341595   -0.230626
C       -2.990739   -0.662101   -0.985179
C       -3.003356   -0.810725    0.403816
H       -2.539482   -1.428513   -1.609469
H       -3.665509    0.035883   -1.472762
H       -2.103716    1.653556   -0.288640
H       -2.491502   -1.680252    0.813871
C       -3.941609   -0.089409    1.331105
H       -4.379019    0.796673    0.863158
H       -4.755175   -0.772201    1.615812
H       -3.437539    0.213204    2.254315

26
Pd-G-t_182, G=-1088.133027 a.u.
C       -0.770416    2.394443   -0.110702
C       -2.100559    2.588281   -0.007766
C       -2.718368    1.280490    0.079317
C       -1.658293    0.367058    0.018825
C       -4.027108    0.789761    0.197329
C       -1.850171   -1.002947    0.069177
C       -3.143474   -1.495044    0.185504
C       -4.219040   -0.588959    0.248716
H       -4.872961    1.467330    0.246750
H        0.075579    3.057166   -0.202000
H       -2.599901    3.547156    0.004514
H       -5.223888   -0.988121    0.339412
O       -0.454539    1.027640   -0.096902
H       -3.320502   -2.564293    0.226531
Cl      -0.448972   -2.093206   -0.015453
Pd       1.398505   -0.401316   -0.224488
C        3.030264    0.845138   -0.965471
C        3.091418    0.963632    0.421689
H        2.488620    1.573937   -1.565105
H        3.752325    0.231805   -1.498595
H        2.455797   -1.479160   -0.314886
H        2.514183    1.762990    0.889365
C        4.115925    0.310048    1.300847
H        4.651800   -0.494539    0.791056
H        4.844256    1.076966    1.600318
H        3.671230   -0.078710    2.222220

26
Pd-G-t_183, G=-727.761445 a.u.
C       -0.948292    2.343688   -0.084425
C       -2.290691    2.409380    0.034990
C       -2.786476    1.048066    0.104538
C       -1.644539    0.247648    0.017029
C       -4.036733    0.419211    0.225910
C       -1.703145   -1.131041    0.044080
C       -2.921053   -1.768145    0.162214
C       -4.083460   -0.973490    0.252814
H       -4.949048    1.001748    0.296485
H       -0.169401    3.084668   -0.171716
H       -2.874670    3.318688    0.069182
H       -5.041670   -1.473713    0.345642
O       -0.504148    1.011806   -0.098684
H       -2.971949   -2.851205    0.183359
F       -0.508762   -1.833433   -0.051581
Pd       1.346603   -0.457786   -0.245422
C        3.031408    0.689784   -0.947726
C        3.075313    0.792562    0.448304
H        2.544642    1.457296   -1.546499
H        3.739887    0.054260   -1.473264
H        2.357647   -1.575819   -0.339049
H        2.533563    1.618926    0.911460
C        4.061202    0.091456    1.333679
H        4.563524   -0.737518    0.829090
H        4.821341    0.825860    1.636678
H        3.593253   -0.273279    2.253275

30
Pd-G-t_184, G=-743.030744 a.u.
C        0.812756   -2.540195   -0.086752
C        2.152873   -2.655023    0.022271
C        2.696303   -1.312942    0.094040
C        1.589662   -0.467123    0.019393
C        3.972990   -0.737918    0.208773
C        1.661354    0.919932    0.049393
C        2.927335    1.484928    0.162553
C        4.062148    0.649319    0.240796
H        4.863430   -1.354168    0.269716
H        0.006980   -3.252310   -0.170996
H        2.704900   -3.584259    0.048216
H        5.036183    1.119588    0.328509
O        0.421183   -1.195724   -0.091483
O        0.454042    1.610000   -0.036657
H        3.058594    2.559852    0.191631
C        0.498062    3.058691   -0.009827
H        0.936298    3.393372    0.933751
H        1.079123    3.422772   -0.860805
H       -0.534254    3.391908   -0.086735
Pd      -1.334009    0.326450   -0.222251
C       -3.012180   -0.816733   -0.980259
C       -3.073709   -0.942748    0.408196
H       -2.513102   -1.569378   -1.587163
H       -3.707276   -0.166348   -1.504988
H       -2.326457    1.466860   -0.309920
H       -2.540062   -1.777302    0.865726
C       -4.069620   -0.253257    1.294064
H       -4.563514    0.583718    0.794044
H       -4.836119   -0.987417    1.579743
H       -3.609941    0.100615    2.222086

32
Pd-G-t_185, G=-1047.845119 a.u.
C       -3.882821    1.553261    0.427648
C       -2.550078    1.818434    0.224999
C       -1.449555    0.942632   -0.073432
C       -4.612027    0.323552    0.401991
C       -1.649223   -0.472359   -0.058714
C       -4.126895   -0.942632    0.230882
C       -2.760079   -1.310910    0.048439
H       -4.494070    2.430865    0.625021
H       -2.287843    2.870265    0.280640
H       -5.684554    0.417202    0.548867
H       -4.837760   -1.764131    0.257598
C       -0.927257   -2.598301   -0.153670
H       -0.133799   -3.324560   -0.230589
C       -2.268310   -2.664588   -0.027614
H       -2.865314   -3.564569    0.020250
O       -0.523113   -1.274927   -0.175423
P        0.135617    1.539751   -0.537882
C        0.223761    3.332911   -0.066906
H        1.246393    3.668990   -0.263438
H       -0.443351    3.943735   -0.683181
H        0.002418    3.501573    0.991760
Pd       1.584196   -0.450261   -0.235347
C        3.613974    0.110327   -0.780493
C        3.480414    0.456708    0.565442
H        3.448092    0.847060   -1.562098
H        4.179584   -0.772123   -1.064556
H        2.290619   -1.846078   -0.135351
H        3.152752    1.468866    0.797986
C        4.072607   -0.313796    1.708390
H        4.353913   -1.329826    1.420674
H        4.973779    0.215614    2.049741
H        3.389682   -0.359173    2.562469

34
Pd-G-t_186, G=-1049.085341 a.u.
C       -2.979080   -1.249971    0.099559
C       -1.784693   -0.525328    0.031177
C       -1.672013    0.859548    0.069041
C       -2.888069    1.551092    0.187492
C       -4.111590    0.864487    0.259836
C       -4.175724   -0.528778    0.217559
H       -2.892250    2.636746    0.224057
H       -5.029446    1.436669    0.350644
H       -5.131476   -1.039933    0.274771
C        0.158300    2.691121    1.428453
H        1.118441    3.216537    1.393687
H       -0.644447    3.434978    1.451113
H        0.117964    2.096416    2.345294
C       -1.261940   -2.696408   -0.083497
H       -0.538260   -3.491153   -0.167994
C       -0.054833    2.747889   -1.471704
H       -0.847068    3.492656   -1.345407
H        0.904350    3.268539   -1.560445
H       -0.235340    2.189065   -2.394226
O       -0.715833   -1.403700   -0.081320
C       -2.604873   -2.648069    0.022623
H       -3.265233   -3.503852    0.044554
P        0.004924    1.583698   -0.040473
Pd       1.330067   -0.559155   -0.226095
C        3.299212    0.009307   -0.992726
C        3.371347    0.189339    0.386157
H        3.066322    0.843145   -1.649753
H        3.763937   -0.854416   -1.459053
H        1.980922   -1.976133   -0.351273
H        3.135685    1.176784    0.781045
C        4.067230   -0.739562    1.337269
H        4.261961   -1.717974    0.891322
H        5.027494   -0.285612    1.620731
H        3.496539   -0.875189    2.261530

28
Pd-G-t_187, G=-1064.824900 a.u.
C        3.869960   -1.741034    0.165926
C        2.516417   -1.984111    0.079985
C        1.402137   -1.086053    0.002194
C        4.599219   -0.520823    0.206187
C        1.610700    0.318430    0.010515
C        4.109381    0.760322    0.168560
C        2.745501    1.143497    0.079824
H        4.485869   -2.636048    0.210343
H        2.227578   -3.031386    0.066675
H        5.678616   -0.624195    0.275605
H        4.827596    1.574749    0.210182
C        0.922464    2.450706   -0.042937
H        0.138425    3.189846   -0.097227
C        2.268267    2.502412    0.043112
H        2.876934    3.395157    0.077996
O        0.498384    1.137972   -0.063989
S       -0.160980   -1.783636   -0.100996
Pd      -1.567449    0.272280   -0.220708
C       -3.466727   -0.466876   -0.971962
C       -3.502414   -0.681188    0.407377
H       -3.150386   -1.258880   -1.646258
H       -4.034483    0.346163   -1.415180
H       -2.348724    1.617978   -0.289063
H       -3.144738   -1.640974    0.779405
C       -4.295642    0.137932    1.381758
H       -4.606366    1.097708    0.961732
H       -5.194732   -0.432900    1.654766
H       -3.739895    0.313040    2.308226

26
Pd-G-t_188, G=-1026.382818 a.u.
C       -0.795090    2.400291   -0.087827
C       -2.133904    2.565815    0.004242
C       -2.719057    1.243111    0.077098
C       -1.641275    0.352101    0.020896
C       -4.016253    0.716701    0.180732
C       -1.722029   -1.037836    0.057479
C       -3.033653   -1.530017    0.160776
C       -4.144758   -0.670467    0.220674
H       -4.886174    1.364354    0.227108
H        0.033615    3.087098   -0.165346
H       -2.653902    3.513952    0.018455
H       -5.135266   -1.110490    0.300199
O       -0.451836    1.057443   -0.080625
H       -3.185697   -2.604758    0.194900
S       -0.298342   -2.095912   -0.013639
Pd       1.342474   -0.438336   -0.195295
C        2.939079    0.923662   -1.001955
C        3.007143    1.029760    0.371411
H        2.356211    1.624820   -1.594020
H        3.643882    0.305275   -1.550810
H        2.312750   -1.612077   -0.273740
H        2.425027    1.814644    0.855990
C        4.050993    0.374290    1.236167
H        4.576465   -0.421517    0.700582
H        4.790039    1.124308    1.552026
H        3.610227   -0.051570    2.143284

30
Pd-G-t_189, G=-1066.033470 a.u.
C       -0.706663    2.520014   -0.531561
C       -2.025396    2.759758   -0.379815
C       -2.646835    1.499692   -0.027780
C       -1.607113    0.561881    0.000480
C       -3.947182    1.064170    0.266541
C       -1.778931   -0.783488    0.303834
C       -3.079449   -1.195935    0.612632
C       -4.144442   -0.279186    0.582674
H       -4.781975    1.757509    0.256281
H        0.138461    3.138209   -0.790625
H       -2.511992    3.717462   -0.501691
H       -5.142475   -0.631330    0.822486
O       -0.407877    1.171714   -0.304274
H       -3.266747   -2.230804    0.882429
S       -0.378655   -1.908370    0.355559
C       -0.571972   -2.843167   -1.223456
H        0.286681   -3.514295   -1.295727
H       -1.491941   -3.427419   -1.160379
H       -0.601507   -2.166499   -2.077763
Pd       1.383331   -0.320190   -0.091137
C        3.095301    0.825560   -0.975787
C        3.119968    1.167683    0.361271
H        2.567533    1.439485   -1.702392
H        3.805057    0.107383   -1.378319
H        2.381611   -1.454065    0.063993
H        2.529991    2.028745    0.679938
C        4.084543    0.631589    1.377580
H        4.625248   -0.245630    1.013089
H        4.815849    1.418592    1.608569
H        3.583514    0.380196    2.317965

32
Pd-G-t_190, G=-757.490016 a.u.
C        2.840804    1.528391    0.211136
C        2.318429    2.777354    0.165486
C        0.584465    1.353518   -0.024836
H        2.801268    3.740802    0.222777
N        0.939081    2.649989    0.020773
N        1.762881    0.654330    0.092500
C        0.030718    3.796312   -0.066564
H        0.102363    4.390400    0.847997
H        0.300809    4.411472   -0.928530
H       -0.984683    3.422948   -0.184801
H        3.862997    1.204318    0.315851
C        1.774751   -0.761857    0.074594
C        2.949368   -1.503643    0.177170
N        0.561133   -1.327878   -0.053590
C        2.851522   -2.893647    0.142225
H        3.913826   -1.021344    0.279518
C        0.482139   -2.667674   -0.089534
C        1.598911   -3.491584    0.005412
H        3.748783   -3.499356    0.219823
H       -0.514097   -3.083576   -0.199941
H        1.485240   -4.569171   -0.027988
Pd      -1.065184    0.217476   -0.206940
C       -2.872205   -0.972109   -1.021216
C       -2.966727   -1.119759    0.335885
H       -2.349716   -1.701910   -1.635137
H       -3.486628   -0.248691   -1.549765
H       -1.967605    1.467182   -0.307938
H       -2.459435   -1.966104    0.801143
C       -3.900238   -0.355131    1.230141
H       -4.353908    0.495394    0.714807
H       -4.702346   -1.027702    1.563692
H       -3.391688    0.005303    2.130551

34
Pd-G-t_191, G=-833.702881 a.u.
C        2.543200    1.388723    0.124163
C        2.085163    2.682527    0.099413
C        0.251478    1.359147   -0.053291
H        2.619825    3.618220    0.148161
N        0.701067    2.631677   -0.008446
N        1.386834    0.603752    0.028354
C       -0.143953    3.827627   -0.065623
H       -0.013880    4.411726    0.848804
H        0.135525    4.431556   -0.932404
H       -1.181384    3.510624   -0.156517
C        1.403904   -0.784867    0.012968
C        2.648263   -1.435613    0.098210
N        0.211081   -1.389295   -0.086049
C        2.602879   -2.841683    0.073160
C        0.205071   -2.730051   -0.109945
C        1.377195   -3.489270   -0.032411
H        3.525669   -3.411204    0.135150
H       -0.766248   -3.206604   -0.194607
H        1.317545   -4.571661   -0.055447
C        3.855470   -0.638175    0.200915
H        4.807669   -1.154653    0.266931
C        3.809024    0.721104    0.213983
H        4.711956    1.316532    0.289984
Pd      -1.420197    0.232261   -0.202485
C       -3.256996   -0.914638   -0.994817
C       -3.310656   -1.095411    0.361262
H       -2.761226   -1.634320   -1.641729
H       -3.881390   -0.173500   -1.485894
H       -2.290718    1.500431   -0.276130
H       -2.799108   -1.959431    0.787543
C       -4.209710   -0.345438    1.302398
H       -4.667321    0.524199    0.823500
H       -5.010705   -1.017275    1.640096
H       -3.672003   -0.015460    2.197545

30
Pd-G-t_192, G=-718.963478 a.u.
C       -3.234488    0.182320    0.237979
C       -1.171800    1.641919    0.083626
C       -1.584564    2.963652    0.171819
C       -3.400174   -1.170136    0.193373
C       -1.196149   -0.755306   -0.017268
H       -4.292795   -1.772635    0.258824
N       -2.141762   -1.730184    0.036653
N       -1.880047    0.417385    0.106877
C       -1.884021   -3.160762   -0.053868
H       -2.211130   -3.662090    0.862555
H       -2.417503   -3.586209   -0.909621
H       -0.811593   -3.301813   -0.184708
C        0.656454    2.807644   -0.070897
H        1.716539    3.001539   -0.182085
C       -0.386438    3.719140    0.070549
H       -0.301361    4.798135    0.097625
H       -3.950871    0.980486    0.348542
H       -2.593150    3.339138    0.288436
N        0.175239    1.527257   -0.062300
Pd       0.801796   -0.530471   -0.215242
C        2.925262   -0.260164   -1.043892
C        3.033540   -0.067725    0.307313
H        2.741216    0.573507   -1.715494
H        3.206622   -1.205027   -1.499505
H        1.028210   -2.085762   -0.312810
H        2.895965    0.939093    0.698354
C        3.561310   -1.084710    1.281566
H        3.621911   -2.080042    0.832265
H        4.566943   -0.788786    1.613282
H        2.930751   -1.144282    2.175057

32
Pd-G-t_193, G=-795.172074 a.u.
C        2.763396    0.815923    0.135400
C        1.234586   -1.052573    0.002301
C        2.268269   -1.989665    0.080617
C        3.599419   -1.480825    0.191211
C        3.846323   -0.120728    0.218966
C        2.554586    2.188740    0.123253
C        0.499383    1.230694   -0.047677
H        4.442661   -2.164374    0.255343
H        4.858815    0.258239    0.303246
H        3.250659    3.010101    0.182101
N        1.184949    2.402388    0.012134
N        1.476280    0.292221    0.028408
C        0.570582    3.721817   -0.035162
H        0.798283    4.276495    0.880358
H        0.945018    4.280936   -0.898192
H       -0.507678    3.591608   -0.124634
C        0.213339   -2.921435   -0.095579
H       -0.624527   -3.603815   -0.171402
C        1.561470   -3.239447    0.013332
H        1.982891   -4.236019    0.040308
N       -0.001058   -1.546956   -0.103129
Pd      -1.317701    0.304681   -0.205613
C       -3.234827   -0.630662   -1.016389
C       -3.258404   -0.858283    0.335436
H       -2.800851   -1.355283   -1.699292
H       -3.819804    0.170557   -1.459148
H       -2.009647    1.695361   -0.260293
H       -2.796533   -1.769754    0.711702
C       -4.086159   -0.083235    1.323963
H       -4.471945    0.843282    0.888754
H       -4.938837   -0.695868    1.650295
H       -3.507259    0.167714    2.219106

29
Pd-G-t_194, G=-701.758554 a.u.
C       -1.793198   -0.910187    0.083375
C       -2.840180   -1.836688    0.198231
C       -2.256853   -3.113996    0.137183
C       -0.878731   -2.922018   -0.012322
N       -0.597191   -1.597612   -0.044737
H       -3.892927   -1.609834    0.312067
H       -2.767180   -4.066854    0.193857
H       -0.090935   -3.657694   -0.097376
C       -1.768910    0.524173    0.075651
C       -2.923159    1.332393    0.186951
N       -0.539629    1.112749   -0.052222
C       -2.806785    2.710128    0.162374
H       -3.892537    0.856624    0.289066
C       -0.445274    2.450851   -0.078350
C       -1.539271    3.297249    0.024940
H       -3.693659    3.332464    0.247443
H        0.558786    2.854186   -0.188895
H       -1.406925    4.373294   -0.001572
Pd       1.052568   -0.430036   -0.213543
C        2.729855    0.783178   -1.009425
C        2.813042    0.854137    0.367229
H        2.210508    1.546864   -1.582599
H        3.384910    0.125330   -1.573169
H        1.983466   -1.666958   -0.329657
H        2.307600    1.677513    0.871896
C        3.811943    0.104351    1.208359
H        4.270217   -0.718071    0.652544
H        4.606313    0.792376    1.531787
H        3.347119   -0.304953    2.111112

29
Pd-G-t_195, G=-722.001714 a.u.
C        0.181920    2.918527   -0.005571
C       -0.986657    3.598049    0.120140
C       -2.028273    2.620659    0.177388
C       -1.436909    1.390764    0.083291
O       -0.066629    1.565480   -0.029548
H        1.217190    3.209541   -0.088577
H       -1.101116    4.671587    0.166359
H       -3.085845    2.820369    0.275076
C       -1.932440    0.025069    0.074351
C       -3.305086   -0.239655    0.191341
N       -1.036524   -0.992804   -0.050880
C       -3.754838   -1.552934    0.177770
H       -4.003666    0.583160    0.291266
C       -1.482935   -2.267533   -0.062976
C       -2.827521   -2.590030    0.047985
H       -4.815360   -1.766275    0.267265
H       -0.727753   -3.035958   -0.165513
H       -3.134891   -3.629560    0.032570
Pd       1.007658   -0.470776   -0.224332
C        3.031023   -0.014207   -1.009269
C        3.155853    0.060920    0.366006
H        2.831315    0.874138   -1.604605
H        3.395064   -0.881609   -1.553446
H        1.461787   -1.911862   -0.347853
H        2.982700    1.027113    0.842910
C        3.798234   -0.980239    1.236953
H        3.931731   -1.930940    0.714398
H        4.786880   -0.612386    1.544480
H        3.224148   -1.152156    2.153026

31
Pd-G-t_196, G=-798.193032 a.u.
C       -3.806869    1.338181    0.161907
C       -2.440470    1.648871    0.073062
C       -1.367479    0.737488    0.003379
C       -4.406879    0.080093    0.201498
C       -1.330367   -0.650734   -0.001367
C       -3.823470   -1.195261    0.163126
C       -2.475578   -1.549913    0.073749
H       -4.480742    2.190370    0.205405
H       -5.491003    0.088143    0.272511
H       -4.521324   -2.028808    0.208838
O       -0.182096    1.425391   -0.072924
N       -0.184665   -1.366871   -0.077847
C       -0.542498   -2.696274   -0.056333
H        0.219569   -3.461540   -0.108910
C       -0.495718    2.778835   -0.053850
C       -1.828304    2.961330    0.032635
H       -2.344260    3.910705    0.065319
H        0.348005    3.448940   -0.110285
C       -1.910457   -2.854366    0.034715
H       -2.451646   -3.789675    0.069431
Pd       1.600347   -0.322111   -0.211144
C        3.434493    0.668598   -0.971004
C        3.509176    0.774874    0.404841
H        3.014833    1.470897   -1.574303
H        4.025248   -0.070727   -1.505610
H        2.387266   -1.609276   -0.298470
H        3.076925    1.661542    0.872301
C        4.393198   -0.055001    1.292661
H        4.784407   -0.935984    0.777046
H        5.243196    0.562406    1.614061
H        3.870294   -0.375255    2.199493

27
Pd-G-t_197, G=-683.488612 a.u.
C       -0.504425    2.784226   -0.012515
C       -1.779872    3.223986    0.123356
C       -2.625349    2.068001    0.192904
C       -1.819564    0.964021    0.095102
O       -0.501297    1.399798   -0.031468
H        0.458953    3.258753   -0.107280
H       -2.093297    4.258048    0.169012
H       -3.700127    2.055575    0.300658
C       -1.998072   -0.460473    0.091083
C       -3.154588   -1.233067    0.201850
N       -0.902293   -1.302602   -0.036480
C       -2.748507   -2.584650    0.138022
H       -4.163641   -0.857381    0.315337
C       -1.365765   -2.586138   -0.007797
H       -3.386833   -3.457143    0.192467
H       -0.683631   -3.420213   -0.092896
Pd       0.912848   -0.434903   -0.214168
C        2.768382    0.473859   -1.029769
C        2.869730    0.548041    0.345478
H        2.377078    1.305418   -1.610847
H        3.302809   -0.289365   -1.588627
H        1.575395   -1.802635   -0.326567
H        2.504177    1.449796    0.838598
C        3.733343   -0.345063    1.196179
H        4.049642   -1.239281    0.651740
H        4.631801    0.206076    1.508014
H        3.211245   -0.658757    2.105883

17
Pd-H-c_031, G=-882.332627 a.u., freq(imag)=i188.38
C       -2.828518    0.677843    0.014679
H       -3.713254    1.297078   -0.055516
C       -2.872704   -0.608094    0.324732
H       -3.765461   -1.181389    0.539747
F       -1.737851   -1.368828    0.408659
Cl      -1.332188    1.529377   -0.315516
Pd       0.369862   -0.474795   -0.049137
C        2.274476    0.626600   -0.261701
C        2.487510   -0.662405   -0.773341
H        1.966373    1.397394   -0.970251
H        1.196378   -1.736841    0.211117
H        3.114310   -1.364293   -0.227861
H        2.342341   -0.873578   -1.829803
C        2.810941    1.109000    1.052710
H        3.051875    0.288552    1.733685
H        3.732629    1.676809    0.857057
H        2.118756    1.799213    1.545468

17
Pd-H-c_032, G=-820.578808 a.u., freq(imag)=i35.40
C       -2.511763    0.941599   -0.049665
H       -3.335279    1.649188   -0.127305
C       -2.838735   -0.310870    0.252232
H       -3.804054   -0.755298    0.445998
F       -1.828785   -1.282652    0.372821
S       -0.902071    1.588414   -0.326916
Pd       0.250164   -0.544863   -0.018283
C        2.108653    0.563124   -0.307175
C        2.327973   -0.769626   -0.683019
H        1.844442    1.269779   -1.090957
H        0.873632   -1.965851    0.282206
H        2.918771   -1.421614   -0.047667
H        2.237128   -1.075010   -1.721606
C        2.633042    1.161729    0.971349
H        2.808171    0.398924    1.736130
H        3.587049    1.669603    0.767430
H        1.939798    1.907463    1.369734

21
Pd-H-c_033, G=-860.225895 a.u., freq(imag)=i82.18
C        2.652711    0.056956   -0.586558
H        3.605066    0.476726   -0.896928
C        2.565929   -1.249406   -0.375013
H        3.353282   -1.986589   -0.473297
F        1.387732   -1.841025    0.011187
S        1.270350    1.179354   -0.489881
C        1.742305    2.197484    0.971980
H        0.953133    2.942310    1.099567
H        1.831888    1.579909    1.866155
H        2.683437    2.707470    0.755798
Pd      -0.501653   -0.518717    0.221988
C       -2.257692    0.806669   -0.103968
C       -2.511556    0.019329    1.025567
H       -1.815374    1.789059    0.059290
H       -1.445095   -1.687474    0.573537
H       -3.243612   -0.781892    0.976490
H       -2.264479    0.377388    2.021981
C       -2.890628    0.583787   -1.445872
H       -3.263949   -0.436523   -1.566315
H       -3.739738    1.275752   -1.544326
H       -2.200111    0.815513   -2.262818

21
Pd-H-c_034, G=-492.180709 a.u., freq(imag)=i49.50
C       -2.468351    0.715486    0.093461
H       -3.337905    1.377193    0.101677
C       -2.655579   -0.743566    0.338214
H       -3.664489   -1.132244    0.528187
N       -1.275887    1.126595   -0.125492
O       -1.698122   -1.513446    0.324629
C       -1.039117    2.540286   -0.384815
H       -0.321636    2.913655    0.353472
H       -0.580473    2.637674   -1.374966
H       -1.956223    3.136977   -0.343880
Pd       0.230252   -0.581976   -0.075495
C        2.101692    0.633289   -0.194358
C        2.350559   -0.562846   -0.857493
H        1.756368    1.474954   -0.794896
H        0.997389   -1.905173    0.039453
H        2.974042   -1.325635   -0.400131
H        2.189424   -0.654922   -1.928537
C        2.630850    0.962750    1.173879
H        2.910833    0.066894    1.734493
H        3.525805    1.590888    1.061955
H        1.911123    1.539649    1.764027

25
Pd-H-c_035, G=-798.209942 a.u., freq(imag)=i234.85
C       -2.439146    0.940672    0.074183
H       -3.341452    1.546058    0.093220
C       -2.580440   -0.504720    0.179372
H       -3.585289   -0.917452    0.302802
N       -1.569716   -1.306355    0.134552
C       -0.915169    3.381836   -0.203649
H       -0.309838    3.824599    0.594467
H       -0.478605    3.678306   -1.163727
H       -1.938305    3.760829   -0.137127
C       -1.791813   -2.746313    0.257928
H       -1.419209   -3.243255   -0.642935
H       -1.219780   -3.122637    1.111613
H       -2.853051   -2.981720    0.394973
P       -0.882828    1.549492   -0.057493
Pd       0.417487   -0.512151   -0.107372
C        2.482406    0.318344   -0.278205
C        2.620133   -1.044186   -0.554580
H        2.389171    0.989729   -1.131153
H        1.027963   -1.963550   -0.204384
H        3.050347   -1.709344    0.190040
H        2.635686   -1.400554   -1.580460
C        2.933459    0.936197    1.021758
H        2.890552    0.225093    1.852127
H        3.976571    1.264729    0.914320
H        2.344704    1.819227    1.285012

21
Pd-H-c_036, G=-815.160422 a.u., freq(imag)=i289.96
C       -2.772190    0.050768    0.231100
H       -3.851141    0.042492    0.383032
C       -2.127338    1.347341    0.026517
H       -2.761190    2.237131   -0.000292
N       -0.852306    1.430194   -0.125280
C       -0.259309    2.740562   -0.357463
H        0.487326    2.932867    0.419531
H        0.260522    2.721144   -1.321689
H       -1.002780    3.544442   -0.358270
S       -1.958163   -1.372516    0.228025
Pd       0.257673   -0.497143   -0.098491
C        2.363991    0.238196   -0.254775
C        2.460881   -1.131552   -0.511949
H        2.292674    0.900964   -1.117421
H        0.885703   -1.932620   -0.124918
H        2.876735   -1.798036    0.240222
H        2.463341   -1.502370   -1.533282
C        2.820115    0.854916    1.042538
H        2.800759    0.136810    1.867557
H        3.854318    1.207194    0.925223
H        2.220640    1.726087    1.323658

21
Pd-H-c_037, G=-877.353306 a.u., freq(imag)=i249.22
C       -2.797638    0.406802    0.178281
H       -3.858793    0.420381    0.362152
C       -1.946501    1.450064    0.029654
H       -2.428142    2.433984    0.014139
N       -0.603284    1.414239   -0.084559
C        0.068479    2.659963   -0.394169
H        0.955181    2.807765    0.236408
H        0.402840    2.713148   -1.443996
H       -0.591324    3.523703   -0.223091
Cl      -2.090717   -1.239907    0.201616
Pd       0.250882   -0.516389   -0.078687
C        2.288710    0.175806   -0.241144
C        2.322498   -1.183650   -0.597590
H        2.226489    0.904099   -1.047306
H        0.756303   -2.019765   -0.022658
H        2.782438   -1.903878    0.073285
H        2.273197   -1.482682   -1.640478
C        2.847678    0.675582    1.068964
H        2.856283   -0.112839    1.828077
H        3.881061    1.022843    0.925144
H        2.269722    1.518483    1.458375

21
Pd-H-c_038, G=-516.975675 a.u., freq(imag)=i281.63
C        2.828733   -0.365008   -0.055883
H        3.844838   -0.692781   -0.200805
C        2.307232    0.872921    0.039940
H        3.024474    1.690726    0.154550
N        0.982303    1.176173   -0.029641
C        0.607522    2.531623    0.312629
H       -0.321810    2.814280   -0.195066
H        0.449917    2.684843    1.395891
H        1.378136    3.251590   -0.005431
F        1.904452   -1.429333   -0.210326
Pd      -0.186886   -0.552562   -0.042879
C       -2.052806    0.374523    0.392519
C       -2.214666   -0.996859    0.694502
H       -1.806021    1.042757    1.215717
H       -0.908321   -1.952909   -0.266247
H       -2.863322   -1.607790    0.073428
H       -2.071476   -1.359288    1.708580
C       -2.717906    1.017295   -0.800150
H       -2.913491    0.289092   -1.593433
H       -3.677928    1.460731   -0.498365
H       -2.103097    1.820433   -1.217314

29
Pd-H-c_039, G=-551.657472 a.u., freq(imag)=i640.31
C        2.524560    0.135144   -0.188877
H        3.610013    0.011865   -0.270095
C        2.028299    1.389230   -0.031963
H        2.626520    2.295340   -0.076460
N        1.758232   -0.972006   -0.283571
N        0.579996    1.559054    0.087479
C        2.392804   -2.269020   -0.196825
H        1.869995   -2.996040   -0.830147
H        3.438337   -2.219034   -0.542028
H        2.407876   -2.679529    0.828132
C        0.080964    2.401249   -1.023675
H       -0.997013    2.563490   -0.928217
H        0.582990    3.381348   -1.016818
H        0.292759    1.902135   -1.970698
C        0.241074    2.196104    1.382760
H        0.715325    3.186941    1.460991
H       -0.843830    2.318202    1.474051
H        0.608015    1.565631    2.194196
Pd      -0.231126   -0.522014    0.054464
C       -2.371006   -0.181625    0.341045
C       -2.189626   -1.576882    0.493562
H       -2.434737    0.406501    1.256410
H       -0.695113   -2.055946    0.102060
H       -2.586797   -2.245854   -0.268339
H       -2.149972   -2.008082    1.490622
C       -3.091978    0.384905   -0.861098
H       -2.917944   -0.224130   -1.754960
H       -4.177492    0.417480   -0.684401
H       -2.775262    1.408340   -1.086547

25
Pd-H-c_040, G=-532.233150 a.u., freq(imag)=i360.32
C       -2.557412    0.646339   -0.050037
H       -3.638284    0.688398   -0.067713
C       -1.692281    1.681641   -0.001660
H       -2.114153    2.690939   -0.013883
N       -0.339282    1.551781    0.087105
C        0.446440    2.736486   -0.177626
H        1.413082    2.686784    0.337418
H        0.657120    2.901913   -1.250772
H       -0.064720    3.640814    0.191201
O       -2.001145   -0.659463   -0.168813
C       -2.637025   -1.628342    0.675327
H       -3.707603   -1.661795    0.437618
H       -2.183488   -2.596008    0.456354
H       -2.506213   -1.373964    1.733342
Pd       0.191746   -0.454848   -0.159660
C        2.298074   -0.106696   -0.200067
C        2.128824   -1.442456   -0.625197
H        2.413038    0.652555   -0.971753
H        0.453856   -2.034840   -0.262260
H        2.442771   -2.253373    0.026565
H        2.112913   -1.683315   -1.684167
C        2.876670    0.231930    1.153766
H        2.716631   -0.579250    1.871435
H        3.959828    0.402777    1.069490
H        2.429312    1.141230    1.565224

29
Pd-H-c_041, G=-838.313514 a.u., freq(imag)=i701.81
C       -0.956372    2.228846   -0.003780
H       -1.043763    3.322677   -0.008034
C       -2.119718    1.488158    0.110126
H       -3.086764    1.975177    0.183797
N        0.280362    1.734397   -0.116228
C        1.390117    2.658222   -0.204269
H        2.022667    2.444037   -1.077363
H        1.039013    3.697175   -0.298772
H        2.038313    2.615675    0.684885
C       -2.945160   -1.014811   -1.230565
H       -2.864360   -2.107061   -1.210301
H       -3.997238   -0.734002   -1.101782
H       -2.601519   -0.653613   -2.203700
C       -2.647662   -1.004282    1.621257
H       -3.705672   -0.729361    1.706757
H       -2.565278   -2.096320    1.596708
H       -2.115202   -0.630214    2.499939
P       -1.897483   -0.258943    0.098552
Pd       0.439249   -0.376729   -0.126976
C        2.618960   -0.628732   -0.294632
C        2.093726   -1.934532   -0.445214
H        2.869498   -0.087684   -1.205924
H        0.513171   -2.003103   -0.177662
H        2.262386   -2.662694    0.346635
H        2.010632   -2.364193   -1.440492
C        3.366994   -0.220470    0.954168
H        2.999381   -0.758984    1.834698
H        4.440501   -0.440270    0.852891
H        3.273167    0.851266    1.151396

25
Pd-H-c_042, G=-855.246782 a.u., freq(imag)=i528.37
C       -2.515710    0.949023   -0.147382
H       -3.557612    1.215889   -0.270752
C       -1.511431    1.882515   -0.062671
H       -1.818549    2.933927   -0.006281
N       -0.195904    1.635465   -0.068778
C        0.707781    2.749855    0.117897
H        1.167343    2.760319    1.119711
H        1.526478    2.724730   -0.614244
H        0.187096    3.711508   -0.005818
S       -2.074017   -0.742957   -0.318809
C       -2.387906   -1.477722    1.352359
H       -3.464048   -1.451742    1.542082
H       -2.042962   -2.515651    1.336567
H       -1.858202   -0.912065    2.120290
Pd       0.319932   -0.402025   -0.261449
C        2.479867   -0.188021   -0.161214
C        2.264334   -1.523538   -0.560819
H        2.690504    0.536829   -0.946102
H        0.604535   -1.970797   -0.454769
H        2.480497   -2.329453    0.136994
H        2.336111   -1.794327   -1.610421
C        2.992546    0.155657    1.218046
H        2.692529   -0.595810    1.956033
H        4.091492    0.202931    1.213358
H        2.626628    1.129325    1.555121

25
Pd-H-c_043, G=-917.021180 a.u., freq(imag)=i107.01
C        2.772154   -0.223536   -0.309284
H        3.819966   -0.433917   -0.482865
C        2.271208    0.991687   -0.132484
H        2.963421    1.834859   -0.165480
N        0.882723    1.324307    0.114392
C        0.453257    2.307948   -0.924409
H       -0.571576    2.621417   -0.717886
H        1.099898    3.195513   -0.913267
H        0.500757    1.840536   -1.909843
C        0.797590    1.955019    1.469268
H       -0.233878    2.259678    1.658575
H        1.107944    1.233093    2.226779
H        1.442021    2.842238    1.528069
Cl       1.785541   -1.681193   -0.284716
Pd      -0.405794   -0.578674    0.098169
C       -2.405426    0.394706    0.184749
C       -2.540558   -0.828006    0.844329
H       -2.183833    1.267712    0.798073
H       -1.123388   -1.949689    0.084183
H       -3.099503   -1.637537    0.382450
H       -2.390512   -0.905730    1.917893
C       -2.976658    0.658720   -1.181780
H       -3.125464   -0.264248   -1.749080
H       -3.952980    1.150286   -1.067151
H       -2.349040    1.335722   -1.769160

25
Pd-H-c_044, G=-556.650975 a.u., freq(imag)=i95.43
C        2.609879   -0.967285   -0.405778
H        3.514752   -1.519788   -0.620605
C        2.489423    0.327988   -0.160971
H        3.386989    0.945902   -0.168113
N        1.230457    0.989556    0.122098
C        1.017329    2.060841   -0.895222
H        0.089181    2.590219   -0.668879
H        1.845065    2.782455   -0.882206
H        0.948283    1.612346   -1.888153
C        1.309174    1.595560    1.485466
H        0.375157    2.120300    1.699861
H        1.461711    0.808400    2.226117
H        2.137186    2.314483    1.546060
F        1.503772   -1.786753   -0.408992
Pd      -0.402065   -0.622485    0.052540
C       -2.179457    0.663456    0.218734
C       -2.458605   -0.516593    0.920013
H       -1.781531    1.500065    0.792886
H       -1.331176   -1.846567   -0.074035
H       -3.172871   -1.231803    0.521764
H       -2.253941   -0.595414    1.984769
C       -2.786948    1.000693   -1.114067
H       -3.115567    0.109611   -1.655656
H       -3.663410    1.642761   -0.946443
H       -2.096752    1.567271   -1.747012

25
Pd-H-c_045, G=-532.265340 a.u., freq(imag)=i530.05
C        2.393480   -1.129928   -0.313348
H        3.320763   -1.695097   -0.472074
C        2.475771    0.202186   -0.098773
H        3.408998    0.760718   -0.082218
O        1.292180   -1.837549   -0.354804
N        1.244616    0.964927    0.110358
C        1.116482    2.006838   -0.933579
H        1.058946    1.527060   -1.912024
H        0.216549    2.606054   -0.765163
H        1.989603    2.677303   -0.916691
C        1.256552    1.602408    1.448907
H        1.342465    0.826474    2.211321
H        2.112408    2.288830    1.542760
H        0.333379    2.170507    1.606122
Pd      -0.338373   -0.607750    0.015969
C       -2.140978    0.552983    0.372691
C       -2.534585   -0.798544    0.475915
H       -1.937475    1.079895    1.304799
H       -1.318343   -1.854875   -0.034596
H       -3.166817   -1.228579   -0.298182
H       -2.632907   -1.263549    1.452920
C       -2.581993    1.411659   -0.790375
H       -2.703555    0.818397   -1.702828
H       -3.547555    1.889148   -0.568601
H       -1.869427    2.214490   -1.002806

29
Pd-H-c_046, G=-571.922985 a.u., freq(imag)=i134.37
C        2.564355    0.230431   -0.298503
H        3.632301    0.122696   -0.460763
C        1.971120    1.406109   -0.112089
H        2.560321    2.321130   -0.130421
O        1.836807   -0.937465   -0.345096
N        0.541735    1.547597    0.109628
C       -0.022603    2.431582   -0.949297
H        0.116262    1.964306   -1.926026
H       -1.088199    2.582901   -0.764103
H        0.475919    3.410342   -0.944591
C        2.579547   -2.170623   -0.158620
H        3.441348   -2.171979   -0.831243
H        2.899532   -2.258331    0.883054
H        1.899348   -2.978020   -0.421654
C        0.325409    2.169478    1.448964
H       -0.745167    2.311035    1.615328
H        0.730763    1.515918    2.223464
H        0.821317    3.147839    1.507448
Pd      -0.290336   -0.569553    0.070491
C       -2.423848   -0.061533    0.240704
C       -2.290531   -1.340311    0.791935
H       -2.392184    0.782019    0.929555
H       -0.678490   -2.074638    0.047162
H       -2.681081   -2.203813    0.260282
H       -2.125589   -1.475321    1.857376
C       -3.072833    0.184927   -1.095394
H       -3.028062   -0.697051   -1.740667
H       -4.130497    0.436535   -0.935049
H       -2.622682    1.030034   -1.624540

33
Pd-H-c_047, G=-877.986845 a.u., freq(imag)=i72.69
C       -2.441380    0.729643    0.203703
H       -3.524613    0.796159    0.322446
C       -1.679053    1.818751    0.112832
H       -2.150471    2.799286    0.159823
N       -1.938501   -0.639446    0.158482
P        0.124449    1.660672   -0.079978
C       -2.301599   -1.309007    1.449093
H       -3.386592   -1.260932    1.612625
H       -1.987693   -2.352564    1.405532
H       -1.789242   -0.808603    2.272212
C       -2.624467   -1.343778   -0.972737
H       -2.314509   -2.389164   -0.977860
H       -3.714669   -1.286794   -0.852238
H       -2.339498   -0.875368   -1.916001
C        0.820871    2.687060    1.285918
H        1.909728    2.740410    1.187889
H        0.418852    3.705222    1.254105
H        0.580039    2.236175    2.252475
C        0.520770    2.632160   -1.597795
H        0.153324    3.660528   -1.516539
H        1.605980    2.658436   -1.740360
H        0.068070    2.156405   -2.471983
Pd       0.246787   -0.747788   -0.118396
C        2.479677   -0.795385   -0.298696
C        2.027400   -2.076430   -0.619230
H        2.674927   -0.115957   -1.126590
H        0.124011   -2.332100   -0.176124
H        2.150500   -2.889510    0.090542
H        1.870466   -2.367655   -1.653501
C        3.176306   -0.488432    1.004372
H        2.854223   -1.158878    1.806819
H        4.258523   -0.621786    0.869721
H        3.018051    0.543480    1.328748

25
Pd-H-c_048, G=-855.260561 a.u., freq(imag)=i638.71
C        2.725311   -0.321811   -0.112470
H        3.797860   -0.506723   -0.160311
C        2.313960    0.942902    0.043184
H        3.006659    1.782812    0.110692
N        0.899947    1.310686    0.093099
C        0.601715    2.176341   -1.075571
H       -0.440171    2.503328   -1.043467
H        1.250731    3.065594   -1.073569
H        0.776717    1.608349   -1.990748
C        0.637313    2.056909    1.348552
H       -0.410321    2.368720    1.382715
H        0.852107    1.407920    2.199376
H        1.275293    2.952396    1.410278
S        1.699802   -1.733236   -0.254743
Pd      -0.341205   -0.545624    0.048744
C       -2.391027    0.225447    0.365813
C       -2.497350   -1.182005    0.432069
H       -2.324357    0.756846    1.314829
H       -1.126822   -1.937774    0.029371
H       -3.009889   -1.709288   -0.370980
H       -2.552472   -1.670911    1.401293
C       -2.971862    1.002907   -0.792490
H       -2.891185    0.445363   -1.731872
H       -4.037379    1.215650   -0.620117
H       -2.476170    1.969270   -0.930028

29
Pd-H-c_049, G=-894.921122 a.u., freq(imag)=i240.38
C        2.469482    0.910150   -0.035951
H        3.533811    1.123828    0.009762
C        1.566405    1.848514    0.240521
H        1.890744    2.851575    0.522646
N        0.128111    1.665240    0.148903
C       -0.351084    2.404929   -1.060529
H       -1.436233    2.314557   -1.128284
H       -0.086889    3.468962   -0.996231
H        0.103777    1.974304   -1.954070
C       -0.498569    2.248086    1.369826
H       -1.583900    2.166975    1.288798
H       -0.157509    1.701135    2.251006
H       -0.233073    3.308793    1.477489
S        2.011097   -0.702894   -0.637027
C        2.874037   -1.796786    0.563955
H        2.532046   -1.606788    1.581489
H        2.641393   -2.822160    0.268791
H        3.949931   -1.628984    0.475427
Pd      -0.314124   -0.567701   -0.050275
C       -2.504257   -0.561083    0.458428
C       -2.146280   -1.909602    0.429338
H       -2.494591   -0.070149    1.431279
H       -0.450219   -2.118239   -0.211008
H       -2.451880   -2.535587   -0.405783
H       -1.890170   -2.431371    1.347015
C       -3.357630    0.072448   -0.610055
H       -3.213754   -0.399205   -1.586826
H       -4.415522   -0.040251   -0.334974
H       -3.175211    1.146532   -0.706953

21
Pd-H-c_050, G=-778.785400 a.u., freq(imag)=i46.93
C       -2.257296   -1.584955    0.340645
H       -3.017402   -2.356434    0.522319
C       -2.691033   -0.202523    0.182688
H       -3.754349    0.017538    0.233386
O       -1.072561   -1.956335    0.282872
P       -1.478715    0.935624   -0.061994
C       -2.227564    2.599108   -0.260886
H       -3.314777    2.567425   -0.156099
H       -1.804504    3.277293    0.489060
H       -1.965512    2.993430   -1.249872
Pd       0.541882   -0.560779   -0.099590
C        2.202128    0.989860   -0.159681
C        2.574476   -0.071740   -0.972022
H        1.694087    1.830028   -0.631449
H        1.516801   -1.759112   -0.091382
H        3.327658   -0.780327   -0.639633
H        2.353177   -0.069401   -2.036402
C        2.748495    1.229047    1.219276
H        3.194345    0.328115    1.649031
H        3.527681    2.001842    1.156304
H        1.982165    1.608992    1.902672

17
Pd-H-c_051, G=-795.725476 a.u., freq(imag)=i50.25
C       -2.695372   -0.674090    0.377678
H       -3.662459   -1.144334    0.599535
C       -2.674004    0.779067    0.039028
H       -3.626699    1.309035    0.029996
O       -1.672672   -1.353717    0.409797
S       -1.287349    1.560232   -0.318214
Pd       0.272514   -0.487230   -0.058371
C        2.207319    0.671849   -0.221208
C        2.357509   -0.527122   -0.908914
H        1.878640    1.540684   -0.792022
H        0.993324   -1.825240    0.164378
H        2.954915   -1.330890   -0.487910
H        2.148258   -0.591183   -1.974122
C        2.787113    0.949264    1.135167
H        3.047458    0.033135    1.671645
H        3.702681    1.543596    1.002898
H        2.111804    1.550012    1.753202

17
Pd-H-c_052, G=-857.963368 a.u., freq(imag)=i635.78
C       -2.725719    0.611277    0.060631
H       -3.620515    1.212591    0.046259
C       -2.602032   -0.713923    0.288733
H       -3.542530   -1.246219    0.486474
O       -1.528318   -1.452447    0.308962
Cl      -1.232051    1.550269   -0.271226
Pd       0.267318   -0.463035   -0.050121
C        2.188274    0.467843   -0.360922
C        2.478114   -0.913362   -0.297976
H        2.099902    0.909213   -1.353795
H        1.144265   -1.774560    0.076178
H        2.979858   -1.311024    0.582113
H        2.650065   -1.469233   -1.215765
C        2.536980    1.419543    0.758259
H        2.537040    0.916961    1.730862
H        3.539159    1.841737    0.594915
H        1.833867    2.256889    0.805149

17
Pd-H-c_053, G=-497.586972 a.u., freq(imag)=i685.77
C       -2.477990    1.082614   -0.089738
H       -3.157683    1.910861   -0.204240
C       -2.681187   -0.206611    0.227768
H       -3.717604   -0.509762    0.419198
O       -1.770409   -1.148386    0.335147
F       -1.129094    1.472867   -0.339121
Pd       0.121631   -0.379206   -0.046586
C        2.080446    0.394555   -0.399363
C        2.306551   -0.981920   -0.142119
H        2.061753    0.703885   -1.445186
H        0.976084   -1.702257    0.176146
H        2.753210   -1.274251    0.806882
H        2.531447   -1.646067   -0.973433
C        2.404931    1.477500    0.599595
H        2.377801    1.102342    1.627821
H        3.410067    1.882215    0.411991
H        1.698511    2.310995    0.517842

21
Pd-H-c_054, G=-512.842524 a.u., freq(imag)=i645.92
C       -2.559545   -0.783711    0.190404
H       -3.537735   -1.264944    0.305610
C       -2.531549    0.498829   -0.221326
H       -3.376453    1.115952   -0.501641
O       -1.514107   -1.534406    0.463920
O       -1.252841    1.086672   -0.452802
C       -1.141291    2.403648    0.090733
H       -1.929981    3.039319   -0.330918
H       -1.232245    2.390021    1.183385
H       -0.168237    2.800146   -0.206807
Pd       0.228147   -0.519219   -0.015087
C        2.119603    0.426161   -0.441379
C        2.423817   -0.951660   -0.322262
H        1.986394    0.817171   -1.450220
H        1.174863   -1.766478    0.241550
H        3.005464   -1.291269    0.533371
H        2.543583   -1.554817   -1.218497
C        2.549644    1.424794    0.606917
H        2.611851    0.964990    1.598844
H        3.540299    1.835281    0.362651
H        1.858961    2.272197    0.669192

25
Pd-H-c_055, G=-818.913861 a.u., freq(imag)=i357.29
C        2.048595   -1.772660   -0.351157
H        2.760901   -2.591731   -0.528138
C        2.537501   -0.499917   -0.195627
H        3.603510   -0.297072   -0.248438
O        0.810146   -2.156595   -0.317952
C        1.561106    2.098455   -1.168012
H        1.365319    1.700609   -2.167560
H        0.879795    2.935914   -0.981300
H        2.591021    2.472170   -1.133176
C        1.706118    1.638737    1.661269
H        1.634593    0.931793    2.492437
H        2.720709    2.053005    1.636941
H        0.996532    2.456155    1.832019
P        1.314007    0.752215    0.081190
Pd      -0.625701   -0.663206    0.036973
C       -2.133580    0.877592    0.357387
C       -2.804835   -0.354169    0.480105
H       -1.833042    1.371840    1.279848
H       -1.766913   -1.795792    0.027991
H       -3.475996   -0.680306   -0.309926
H       -3.008234   -0.771920    1.461363
C       -2.351861    1.782357   -0.835436
H       -2.550176    1.206017   -1.744988
H       -3.216984    2.437811   -0.657957
H       -1.488329    2.426150   -1.025280

21
Pd-H-c_056, G=-835.851727 a.u., freq(imag)=i508.93
C       -2.645545    0.097344   -0.329536
H       -3.622431    0.467821   -0.616476
C       -2.442968   -1.143868    0.199852
H       -3.329641   -1.770188    0.373563
O       -1.317119   -1.699428    0.528725
S       -1.243196    1.120265   -0.661758
C       -1.268343    2.327806    0.735765
H       -1.248370    1.801051    1.691127
H       -0.397229    2.982792    0.643875
H       -2.178443    2.927953    0.657172
Pd       0.388220   -0.601261    0.026435
C        2.215846    0.446374   -0.503911
C        2.618454   -0.866238   -0.184045
H        2.073978    0.678526   -1.558638
H        1.322262   -1.804921    0.476020
H        3.162219   -1.047808    0.740259
H        2.801971   -1.587152   -0.975472
C        2.537470    1.620130    0.391320
H        2.555003    1.331577    1.447456
H        3.526611    2.028077    0.137499
H        1.814574    2.432165    0.269259

21
Pd-H-c_057, G=-897.605773 a.u., freq(imag)=i91.91
C       -2.838752    0.039549    0.212699
H       -3.900254   -0.111402    0.349480
C       -2.268980    1.230702    0.057463
H       -2.876635    2.130935    0.056449
O       -0.918934    1.416422   -0.089293
C       -0.523304    2.781748   -0.386779
H       -0.932859    3.454592    0.371026
H        0.563748    2.804892   -0.347566
H       -0.873016    3.058481   -1.384684
Cl      -1.911281   -1.457284    0.226723
Pd       0.370889   -0.516359   -0.100926
C        2.393720    0.403668   -0.200253
C        2.549473   -0.883604   -0.710880
H        2.203658    1.198186   -0.923646
H        1.015567   -1.901744   -0.044246
H        3.046273   -1.649397   -0.120000
H        2.467562   -1.075724   -1.777157
C        2.864224    0.830746    1.161836
H        2.984496   -0.017111    1.841582
H        3.839223    1.327582    1.057221
H        2.186334    1.558821    1.619692

21
Pd-H-c_058, G=-537.231963 a.u., freq(imag)=i178.64
C       -2.786500   -0.689506    0.182275
H       -3.734245   -1.199459    0.271064
C       -2.570628    0.576784   -0.147636
H       -3.389333    1.256286   -0.359996
O       -1.293183    1.076912   -0.278396
C       -1.186662    2.516294   -0.135322
H       -1.420759    2.809315    0.891605
H       -0.158048    2.776059   -0.380707
H       -1.866803    3.001495   -0.840892
F       -1.709037   -1.516347    0.438928
Pd       0.318222   -0.549241   -0.011330
C        2.168857    0.572732   -0.344808
C        2.431950   -0.744600   -0.748531
H        1.833743    1.266886   -1.117580
H        1.182954   -1.776569    0.283012
H        3.090529   -1.373205   -0.153682
H        2.286394   -1.050994   -1.781103
C        2.716641    1.185523    0.912548
H        2.984407    0.433000    1.658988
H        3.622814    1.753361    0.656790
H        2.014987    1.897395    1.359332

29
Pd-H-c_059, G=-858.564570 a.u., freq(imag)=i47.05
C        2.530158   -0.813377   -0.229642
H        3.448967   -1.379681   -0.360999
C        2.478053    0.520976   -0.197109
H        3.409235    1.073298   -0.297740
O        1.411372   -1.602182   -0.070618
C        0.799747    2.569061   -1.390573
H        0.738583    2.017996   -2.333018
H       -0.095178    3.191747   -1.289869
H        1.678326    3.222233   -1.414941
C        1.576620   -3.014159   -0.387160
H        1.657957   -3.139258   -1.469781
H        2.469452   -3.391394    0.117786
H        0.689776   -3.515704   -0.007999
C        1.139280    2.468979    1.494102
H        0.247391    3.084858    1.649166
H        1.296290    1.852604    2.383444
H        2.002091    3.129432    1.358274
P        0.897203    1.384781    0.020796
Pd      -0.558398   -0.601131    0.193490
C       -2.467933    0.571399    0.037300
C       -2.593896   -0.362681    1.063279
H       -2.164151    1.579327    0.311660
H       -1.300820   -1.984150    0.286257
H       -3.200136   -1.251637    0.923826
H       -2.367631   -0.094641    2.092374
C       -3.090840    0.414286   -1.321523
H       -3.321246   -0.629768   -1.549827
H       -4.028512    0.987282   -1.346483
H       -2.450256    0.818319   -2.111732

21
Pd-H-c_060, G=-835.841148 a.u., freq(imag)=i677.98
C       -2.767537   -0.056300    0.094561
H       -3.846528   -0.180394    0.158141
C       -2.307322    1.167326   -0.179171
H       -2.918007    2.048008   -0.352637
O       -0.928529    1.390512   -0.360148
C       -0.499383    2.696055    0.033505
H       -0.567643    2.821494    1.120378
H        0.533991    2.807788   -0.295725
H       -1.119121    3.452681   -0.463047
S       -1.800725   -1.502551    0.345076
Pd       0.295721   -0.453958   -0.085556
C        2.354985    0.239421   -0.364203
C        2.444381   -1.176327   -0.382533
H        2.326642    0.743891   -1.330027
H        1.125833   -1.823245    0.003373
H        2.944883   -1.676531    0.446214
H        2.535949   -1.688053   -1.337704
C        2.870905    1.047386    0.802343
H        2.797547    0.487278    1.740627
H        3.927482    1.315008    0.652299
H        2.319456    1.985507    0.926647

25
Pd-H-c_061, G=-875.506013 a.u., freq(imag)=i516.14
C       -2.536975    0.818343    0.017656
H       -3.608435    0.970367    0.093926
C       -1.705385    1.855736    0.132663
H       -2.063550    2.868007    0.301195
O       -0.338995    1.728613    0.074842
C        0.387664    2.961000   -0.160724
H        0.064244    3.718857    0.558115
H        1.440566    2.733802   -0.004905
H        0.218645    3.302808   -1.185287
S       -1.986783   -0.825537   -0.387330
C       -2.493745   -1.771505    1.109642
H       -3.582402   -1.733398    1.189790
H       -2.178278   -2.804368    0.945895
H       -2.024652   -1.366120    2.006304
Pd       0.396889   -0.414272   -0.242724
C        2.580621   -0.141069   -0.106143
C        2.447623   -1.477630   -0.513912
H        2.754101    0.596369   -0.891449
H        0.821595   -1.905045   -0.476254
H        2.643230   -2.278433    0.196753
H        2.550480   -1.738422   -1.563993
C        2.973817    0.252920    1.293269
H        2.728362   -0.524365    2.022950
H        4.059350    0.420712    1.329607
H        2.498617    1.188648    1.606484

21
Pd-H-c_062, G=-1101.768450 a.u., freq(imag)=i260.41
C       -2.743329   -0.741526    0.185471
H       -3.755343   -1.135691    0.287475
C       -2.597410    0.676036    0.047446
H       -3.495523    1.289729    0.032115
S       -1.527194   -1.877330    0.210323
P       -1.038489    1.319439   -0.065589
C       -1.140459    3.139758   -0.259369
H       -2.173502    3.492056   -0.203691
H       -0.545462    3.623455    0.523661
H       -0.709931    3.423383   -1.227299
Pd       0.488174   -0.542781   -0.079341
C        2.475690    0.517152   -0.297269
C        2.754659   -0.823938   -0.563261
H        2.289983    1.164328   -1.153960
H        1.270561   -1.914969   -0.185213
H        3.260306   -1.433617    0.181824
H        2.786574   -1.188866   -1.585942
C        2.863456    1.192663    0.993621
H        2.910678    0.488609    1.829679
H        3.860944    1.637986    0.873332
H        2.181524    2.006351    1.256539

25
Pd-H-c_063, G=-1203.663445 a.u., freq(imag)=i42.80
C        2.679525   -1.065413   -0.331187
H        3.581843   -1.645214   -0.490370
C        2.604486    0.255997   -0.219747
H        3.542429    0.806279   -0.298385
P        1.052576    1.185868    0.051748
C        1.060264    2.434581   -1.306819
H        0.212734    3.115661   -1.178340
H        1.983891    3.022353   -1.299778
H        0.960422    1.933154   -2.273467
C        1.404865    2.173462    1.570492
H        0.562170    2.843631    1.769120
H        1.526072    1.505233    2.427499
H        2.311175    2.775937    1.451254
Cl       1.268241   -2.140977   -0.235931
Pd      -0.655448   -0.606045    0.152081
C       -2.443189    0.789180    0.051870
C       -2.632704   -0.115156    1.091525
H       -2.006606    1.754842    0.299841
H       -1.580143   -1.869828    0.187046
H       -3.336076   -0.934954    0.986136
H       -2.330539    0.130086    2.106787
C       -3.122316    0.691821   -1.284338
H       -3.487225   -0.318257   -1.488096
H       -3.981502    1.377448   -1.290955
H       -2.462359    1.003451   -2.100183

25
Pd-H-c_064, G=-1141.908668 a.u., freq(imag)=i582.36
C        2.637018   -1.011482   -0.251789
H        3.599679   -1.509486   -0.379202
C        2.609080    0.335837   -0.127083
H        3.526699    0.921750   -0.156248
P        1.015971    1.137601    0.079920
C        0.948881    2.451130   -1.223412
H        0.056131    3.072495   -1.097367
H        1.834502    3.094768   -1.173941
H        0.909365    1.977644   -2.208329
C        1.144822    2.142013    1.630641
H        0.234645    2.734113    1.774501
H        1.260580    1.467088    2.483211
H        2.005670    2.819238    1.593706
S        1.284302   -2.119109   -0.236795
Pd      -0.565094   -0.627034    0.072888
C       -2.431684    0.532330    0.327176
C       -2.805092   -0.820822    0.459914
H       -2.277607    1.093672    1.247314
H       -1.519493   -1.938490    0.107804
H       -3.376679   -1.295307   -0.334284
H       -2.947367   -1.249044    1.447807
C       -2.820508    1.342118   -0.890189
H       -2.835791    0.724078   -1.794106
H       -3.825523    1.770167   -0.760368
H       -2.134003    2.175855   -1.064969

29
Pd-H-c_065, G=-1181.565392 a.u., freq(imag)=i108.51
C        2.597904    0.798099   -0.273139
H        3.677538    0.906525   -0.358997
C        1.789158    1.832309   -0.026077
H        2.224209    2.825311    0.089001
P       -0.022453    1.633374    0.126479
C       -0.704175    2.757818   -1.167732
H       -1.794097    2.802054   -1.077879
H       -0.303929    3.771066   -1.058116
H       -0.452195    2.376254   -2.160913
C       -0.422337    2.490491    1.710426
H       -1.508315    2.515098    1.846465
H        0.020573    1.947165    2.549693
H       -0.047044    3.519197    1.708738
S        2.003368   -0.852871   -0.640978
C        2.947100   -1.851160    0.580363
H        2.683166   -2.893857    0.393051
H        4.014398   -1.706349    0.396588
H        2.684984   -1.570119    1.600539
Pd      -0.311490   -0.769721   -0.016625
C       -2.533282   -0.718991    0.400799
C       -2.138411   -2.047817    0.551192
H       -2.591403   -0.113112    1.303638
H       -0.306180   -2.359763   -0.075807
H       -2.379226   -2.777505   -0.217071
H       -1.898955   -2.447009    1.532307
C       -3.327721   -0.241188   -0.789362
H       -3.126555   -0.840411   -1.682345
H       -4.398690   -0.328610   -0.560003
H       -3.136244    0.809181   -1.024485

17
Pd-H-c_066, G=-1180.954799 a.u., freq(imag)=i194.20
C       -2.244952    1.435599   -0.070533
H       -2.889128    2.313836   -0.122440
C       -2.877107    0.276904    0.139395
H       -3.938583    0.116476    0.266191
S       -0.542547    1.761835   -0.268957
Cl      -1.965679   -1.255343    0.250170
Pd       0.354464   -0.486181   -0.061482
C        2.346197    0.358317   -0.318558
C        2.494673   -1.036958   -0.403908
H        2.247993    0.908312   -1.252821
H        0.909144   -1.970341    0.091904
H        2.949457   -1.580041    0.419884
H        2.537197   -1.526558   -1.372066
C        2.807818    1.157798    0.874437
H        2.809518    0.556331    1.788907
H        3.833024    1.514557    0.697601
H        2.173569    2.033259    1.036406

21
Pd-H-c_067, G=-1158.846025 a.u., freq(imag)=i579.91
C       -2.633412    0.767140   -0.110246
C       -1.867110    1.871468   -0.011225
S       -1.911165   -0.841883   -0.353919
S       -0.126840    1.980875   -0.003660
C       -2.325108   -1.682237    1.231132
H       -3.412551   -1.746153    1.321621
H       -1.901965   -2.688754    1.189000
H       -1.905841   -1.130219    2.073164
H       -3.718645    0.802676   -0.140351
H       -2.380601    2.830272    0.071479
Pd       0.435459   -0.352399   -0.232552
C        2.564788    0.094101   -0.174512
C        2.489778   -1.290430   -0.442633
H        2.692403    0.757773   -1.028237
H        0.865666   -1.905846   -0.353371
H        2.768114   -1.997598    0.335279
H        2.609029   -1.651411   -1.460119
C        3.022389    0.636607    1.158866
H        2.792638   -0.055313    1.975998
H        4.110927    0.793948    1.144177
H        2.549861    1.597215    1.381742

21
Pd-H-c_068, G=-1220.596029 a.u., freq(imag)=i61.38
C       -2.540463    0.854047   -0.253501
H       -3.339502    1.575282   -0.410621
C       -2.870387   -0.374019    0.134145
H       -3.887713   -0.710004    0.299075
S       -0.904919    1.426102   -0.659712
C       -0.711196    2.804205    0.545397
H        0.255603    3.267034    0.335010
H       -1.501111    3.537874    0.370296
H       -0.744626    2.434773    1.570803
Cl      -1.709872   -1.663828    0.447259
Pd       0.487588   -0.597476   -0.058196
C        2.460042    0.456772   -0.297607
C        2.616490   -0.840937   -0.781600
H        2.196157    1.227863   -1.021244
H        1.204924   -1.922212    0.292241
H        3.187037   -1.570688   -0.213825
H        2.455089   -1.069665   -1.831952
C        3.009616    0.929638    1.018585
H        3.199145    0.102785    1.708315
H        3.961420    1.447652    0.833898
H        2.346433    1.652425    1.504484

23
Pd-H-c_069, G=-1035.954001 a.u., freq(imag)=i177.98
C       -1.979525   -0.687535    0.163010
C       -1.942582    0.683207   -0.058858
C       -3.131763    1.399073   -0.171760
C       -4.343625    0.714763   -0.058354
C       -4.364658   -0.664101    0.164690
C       -3.171521   -1.381128    0.277746
H       -3.106435    2.469589   -0.344761
H       -5.273052    1.267485   -0.146116
H       -5.310145   -1.189017    0.251184
H       -3.153840   -2.451897    0.450851
F       -0.797922   -1.395370    0.276463
Cl      -0.393698    1.535002   -0.191318
Pd       1.281323   -0.475496   -0.085460
C        3.172792    0.652529   -0.198587
C        3.411798   -0.599488   -0.783911
H        2.870260    1.462504   -0.864360
H        2.106818   -1.756408    0.073011
H        4.035619   -1.326945   -0.269678
H        3.291223   -0.746081   -1.854164
C        3.680188    1.058315    1.153550
H        3.915414    0.198942    1.786958
H        4.599910    1.644906    1.012692
H        2.970923    1.709217    1.674624

25
Pd-H-c_070, G=-1012.645190 a.u., freq(imag)=i622.09
C       -4.282009   -0.759974    0.177567
C       -4.701595    0.584294    0.024708
C       -3.903917    1.694707   -0.140201
C       -3.012706   -1.298212    0.199764
C       -2.492439    1.742765   -0.193569
C       -1.719819   -0.692963    0.078295
C       -1.582729    0.720352   -0.098392
H       -5.084562   -1.483805    0.295469
H       -5.775084    0.751735    0.040383
H       -4.403874    2.653516   -0.242350
H       -2.967034   -2.376183    0.331550
H       -2.044535    2.723898   -0.329603
F       -0.288006    1.167278   -0.195988
S       -0.377793   -1.753405    0.158848
Pd       1.544686   -0.346095   -0.102396
C        3.335935    0.918539   -0.295974
C        3.872550   -0.379142   -0.244596
H        3.187038    1.354699   -1.285286
H        2.663670   -1.443766   -0.050133
H        4.356199   -0.723577    0.667818
H        4.190458   -0.864907   -1.164063
C        3.368275    1.877670    0.861546
H        3.469959    1.364306    1.822216
H        4.226409    2.555242    0.745429
H        2.473244    2.509974    0.886238

23
Pd-H-c_071, G=-974.191543 a.u., freq(imag)=i39.06
C       -1.943611   -0.654537    0.139724
C       -1.741000    0.708068   -0.077139
C       -2.921298    1.471875   -0.195939
C       -4.182253    0.888091   -0.095856
C       -4.320431   -0.485658    0.126092
C       -3.175328   -1.274646    0.248006
H       -2.824898    2.539812   -0.367115
H       -5.066079    1.512511   -0.193782
H       -5.302730   -0.941500    0.201140
H       -3.224793   -2.345232    0.418894
F       -0.821204   -1.481370    0.266005
S       -0.146035    1.470817   -0.171995
Pd       1.201623   -0.551097   -0.040452
C        2.952566    0.723063   -0.276371
C        3.276075   -0.556214   -0.752928
H        2.608536    1.457883   -1.001307
H        1.965398   -1.917638    0.178330
H        3.938655   -1.196363   -0.179319
H        3.185266   -0.793588   -1.809177
C        3.454500    1.272753    1.032515
H        3.714647    0.476052    1.736078
H        4.354618    1.877432    0.848865
H        2.708804    1.923567    1.497427

27
Pd-H-c_072, G=-1013.845012 a.u., freq(imag)=i73.67
C        1.897946   -0.810438    0.198143
C        1.818803    0.517549   -0.217455
C        2.970442    1.096717   -0.768743
C        4.147901    0.355185   -0.871959
C        4.186367   -0.971452   -0.435393
C        3.047270   -1.573210    0.106814
H        2.933678    2.124321   -1.117063
H        5.033615    0.813146   -1.299826
H        5.101631   -1.548290   -0.520872
H        3.044369   -2.603075    0.447287
F        0.769094   -1.416627    0.728410
S        0.301356    1.468535   -0.081987
C        0.471341    2.211575    1.597291
H        1.345718    2.865128    1.603015
H       -0.429206    2.806077    1.770024
H        0.564572    1.438661    2.361555
Pd      -1.289034   -0.484657    0.282152
C       -3.056628    0.493034   -0.638691
C       -3.498582   -0.263860    0.452681
H       -2.832047    1.544687   -0.463612
H       -2.092624   -1.783893    0.510365
H       -4.053872   -1.182891    0.288496
H       -3.604534    0.186236    1.436663
C       -3.241572    0.089187   -2.072163
H       -3.402841   -0.986189   -2.184516
H       -4.124193    0.613393   -2.466505
H       -2.391975    0.394263   -2.691028

29
Pd-H-c_073, G=-1069.419004 a.u., freq(imag)=i51.72
C        4.583860    0.460205    0.512498
C        4.177073   -0.841396    0.573229
C        2.923660   -1.377998    0.147030
C        3.832893    1.561735   -0.000711
C        1.771896   -0.731051   -0.188366
C        2.506032    1.655000   -0.307586
C        1.419316    0.690197   -0.166875
H        5.601017    0.680290    0.824705
H        4.892847   -1.577195    0.928837
H        2.883710   -2.463171    0.103581
H        4.404902    2.474201   -0.153653
H        2.192485    2.620336   -0.688767
N        0.160777    1.060155   -0.117467
C       -0.143199    2.492548   -0.172935
H        0.135072    2.924780   -1.143298
H       -1.213810    2.641310   -0.052335
H        0.372845    3.051362    0.617669
Cl       0.460434   -1.826065   -0.718602
Pd      -1.450125   -0.480488    0.029322
C       -3.184665    0.828983    0.540911
C       -3.280617   -0.313483    1.330120
H       -2.673715    1.684295    0.979350
H       -2.390475   -1.700074   -0.014933
H       -4.030700   -1.070126    1.120539
H       -2.834406   -0.345884    2.320770
C       -4.057436    1.109588   -0.651002
H       -4.494233    0.196499   -1.064517
H       -4.877150    1.773444   -0.342665
H       -3.508327    1.628441   -1.443481

29
Pd-H-c_074, G=-709.058609 a.u., freq(imag)=i75.10
C       -4.685384    0.152520   -0.007596
C       -4.218057   -1.125679    0.117153
C       -2.858006   -1.543695    0.184114
C       -3.909416    1.346582   -0.097965
C       -1.721430   -0.803460    0.122503
C       -2.554605    1.545310   -0.097922
C       -1.440666    0.616817   -0.014246
H       -5.762970    0.285867   -0.039706
H       -4.949950   -1.925774    0.177556
H       -2.684428   -2.610363    0.301786
H       -4.496439    2.257956   -0.186083
H       -2.258459    2.582807   -0.188372
N       -0.179924    1.004632   -0.045894
C        0.111778    2.437106   -0.114167
H       -0.361673    2.991095    0.706388
H        1.186348    2.590291   -0.029038
H       -0.216613    2.875639   -1.066098
F       -0.578808   -1.574518    0.227998
Pd       1.415444   -0.529982   -0.050385
C        3.252482    0.647990   -0.197700
C        3.403918   -0.474913   -1.024055
H        2.883272    1.558254   -0.668087
H        2.302033   -1.776714    0.127810
H        4.087988   -1.271945   -0.748009
H        3.128749   -0.431914   -2.075004
C        3.958994    0.823369    1.117435
H        4.263921   -0.131855    1.553117
H        4.860501    1.430811    0.954514
H        3.338410    1.361562    1.840911

37
Pd-H-c_075, G=-743.739021 a.u., freq(imag)=i196.88
C       -3.719237    0.435909   -1.292573
C       -2.545951    1.109029   -0.819038
C       -1.508913    0.647301   -0.060056
C       -4.246587   -0.745870   -0.860046
C       -1.312358   -0.747715    0.374640
C       -3.707822   -1.591332    0.159379
C       -2.459133   -1.582987    0.706572
H       -4.292706    0.990328   -2.030925
H       -2.488092    2.141577   -1.142937
H       -5.199900   -1.051583   -1.282422
H       -4.377243   -2.367366    0.524273
C        0.178191   -2.516784    1.007203
H       -0.404131   -3.257874    0.446422
H        1.235912   -2.745349    0.884493
H       -0.063077   -2.623554    2.073722
H       -2.263661   -2.341761    1.458344
C       -0.364374    2.841342   -0.363411
H       -0.282178    2.674398   -1.438385
H       -1.247164    3.455132   -0.143543
H        0.520923    3.374475   -0.018183
C       -0.507941    1.800283    1.824015
H       -0.506809    0.858473    2.372098
H        0.358258    2.389981    2.128089
H       -1.427884    2.355338    2.045989
N       -0.078571   -1.155862    0.539224
N       -0.416493    1.536184    0.347847
Pd       1.402964    0.340478    0.046813
C        3.113964   -0.995620   -0.269831
C        3.660421    0.291586   -0.315344
H        3.176190   -1.522412    0.682439
H        2.328984    1.560798   -0.312087
H        3.957722    0.723286   -1.267512
H        4.127821    0.722923    0.564913
C        2.932392   -1.848604   -1.500729
H        2.830359   -1.241118   -2.404981
H        3.810963   -2.496319   -1.625820
H        2.058904   -2.502833   -1.421555

27
Pd-H-c_076, G=-645.771936 a.u., freq(imag)=i42.03
C       -4.177416   -0.605307    0.232852
C       -3.092689   -1.420431    0.260561
C       -1.774393   -0.849980    0.115165
C       -1.637128    0.654164   -0.062931
C       -2.858727    1.447655   -0.083740
C       -4.058280    0.835682    0.058875
H       -5.172860   -1.026059    0.341487
H       -3.164530   -2.495085    0.387470
H       -2.809329    2.521406   -0.212357
H       -4.969615    1.425392    0.044640
O       -0.752782   -1.566577    0.129587
N       -0.414461    1.072507   -0.183858
C       -0.080391    2.474401   -0.377431
H        0.636654    2.765368    0.397482
H        0.422848    2.573732   -1.346419
H       -0.930865    3.157126   -0.348599
Pd       1.111416   -0.588922   -0.113950
C        2.957751    0.679235   -0.071316
C        3.278536   -0.481048   -0.760649
H        2.632731    1.536513   -0.659934
H        1.885044   -1.912140   -0.008888
H        3.883759   -1.251677   -0.292678
H        3.187625   -0.535116   -1.842397
C        3.386589    0.964282    1.342389
H        3.649979    0.051294    1.883260
H        4.270745    1.616479    1.319955
H        2.613031    1.496316    1.906317

29
Pd-H-c_077, G=-684.682983 a.u., freq(imag)=i369.15
C       -4.079734   -1.127043    0.219791
C       -2.757522   -1.563921    0.189747
C       -1.534233   -0.868321    0.065382
C       -4.588404    0.164510    0.134719
C       -1.371698    0.601503   -0.079105
C       -3.834603    1.334400   -0.005484
C       -2.462403    1.521369   -0.096479
H       -4.817078   -1.921431    0.326468
H       -2.601088   -2.636537    0.273844
H       -5.668292    0.277973    0.182202
H       -4.413422    2.256252   -0.051000
O       -0.465434   -1.585406    0.073975
N       -0.102657    0.997657   -0.194617
H       -2.172512    2.561022   -0.196940
C        0.185030    2.408963   -0.376603
H       -0.307476    2.818387   -1.272136
H       -0.136477    3.016175    0.484524
H        1.259286    2.549207   -0.499002
Pd       1.331927   -0.565602   -0.096906
C        3.167673    0.556924   -0.183030
C        3.552497   -0.788214   -0.336568
H        3.066908    1.149318   -1.092225
H        2.200606   -1.889735   -0.019117
H        4.068562   -1.295221    0.474926
H        3.741913   -1.193536   -1.326165
C        3.449753    1.329670    1.085141
H        3.502160    0.666235    1.954321
H        4.411379    1.856790    1.002380
H        2.680808    2.083378    1.281052

33
Pd-H-c_078, G=-724.321166 a.u., freq(imag)=i70.31
C       -4.062148   -0.743020    0.718570
C       -2.772729   -1.285634    0.450822
C       -1.625700   -0.682926    0.007129
C       -4.534817    0.507191    0.429686
C       -1.364723    0.748821   -0.201300
C       -3.807300    1.552492   -0.203274
C       -2.470072    1.648192   -0.477478
H       -4.761052   -1.443518    1.167657
H       -2.698208   -2.347025    0.658081
H       -5.576082    0.713571    0.660000
H       -4.399482    2.415791   -0.498875
O       -0.500480   -1.446864   -0.235893
N       -0.113083    1.158134   -0.212088
H       -2.173767    2.564154   -0.976182
C        0.155443    2.587585   -0.361533
H        1.181325    2.795724   -0.060735
H        0.038866    2.914056   -1.404321
H       -0.503273    3.196235    0.268994
C       -0.589560   -2.893986   -0.284043
H       -1.415064   -3.185641   -0.937495
H        0.357811   -3.226592   -0.701234
H       -0.721701   -3.299210    0.722614
Pd       1.424431   -0.396862   -0.139430
C        3.207555    0.861855    0.166209
C        3.599590   -0.196126   -0.653998
H        2.904865    1.781367   -0.330653
H        2.293421   -1.673725   -0.011157
H        4.229279   -0.990606   -0.265582
H        3.562901   -0.105361   -1.736470
C        3.579253    0.982543    1.618834
H        3.822428    0.012988    2.062219
H        4.461629    1.631543    1.708039
H        2.778912    1.447967    2.202887

37
Pd-H-c_079, G=-1030.385578 a.u., freq(imag)=i611.48
C       -3.930713    0.096030   -1.226963
C       -2.779064    0.848439   -0.822433
C       -1.665302    0.464121   -0.127997
C       -4.337294   -1.114937   -0.747792
C       -1.338891   -0.895572    0.330120
C       -3.686052   -1.894206    0.262205
C       -2.416517   -1.792475    0.745815
H       -4.584749    0.595263   -1.937427
H       -2.807106    1.884802   -1.150279
H       -5.286920   -1.501556   -1.108490
H       -4.287610   -2.695494    0.686377
C        0.250150   -2.572562    0.961558
H       -0.340750   -3.347591    0.459204
H        1.303901   -2.774294    0.779769
H        0.076971   -2.651273    2.043767
H       -2.147992   -2.501852    1.522553
C       -0.539519    3.117513   -0.887333
H       -0.468484    2.807221   -1.933453
H       -1.492600    3.628445   -0.716004
H        0.270647    3.825324   -0.685771
C       -0.689507    2.322256    1.905265
H       -0.659273    1.505976    2.632032
H        0.070907    3.058485    2.183799
H       -1.676799    2.794670    1.930178
N       -0.075796   -1.231649    0.468787
P       -0.306091    1.670521    0.221277
Pd       1.498061    0.219708    0.064339
C        3.270723   -1.093388   -0.203251
C        3.809403    0.206204   -0.246383
H        3.328574   -1.614016    0.752719
H        2.625561    1.327149   -0.213568
H        4.156399    0.608720   -1.196309
H        4.292121    0.617509    0.636463
C        3.135536   -1.951399   -1.437852
H        3.016935   -1.345406   -2.341739
H        4.037445   -2.566590   -1.563019
H        2.286203   -2.638489   -1.370805

27
Pd-H-c_080, G=-968.749999 a.u., freq(imag)=i323.30
C       -1.908021   -0.752306    0.095981
C       -1.606642    0.703088   -0.085273
C       -2.732255    1.627936   -0.103709
C       -3.999873    1.173714    0.057279
C       -4.276108   -0.232993    0.240955
C       -3.271634   -1.155781    0.261714
H       -2.547147    2.686994   -0.229145
H       -4.830890    1.872244    0.053518
H       -5.306590   -0.552320    0.363589
H       -3.482277   -2.211323    0.397591
N       -0.357422    1.063182   -0.215606
C       -0.040595    2.474053   -0.444751
H       -0.599918    2.875345   -1.297190
H       -0.281042    3.072192    0.443383
H        1.021959    2.576324   -0.651142
S       -0.696925   -1.907929    0.080415
Pd       1.197881   -0.494254   -0.122616
C        3.064578    0.731623   -0.143740
C        3.523102   -0.576835   -0.316107
H        2.924231    1.325104   -1.047819
H        2.172509   -1.727971   -0.095470
H        4.009200   -1.096682    0.506324
H        3.730267   -0.960516   -1.311296
C        3.227517    1.487143    1.151432
H        3.292884    0.813612    2.011112
H        4.155336    2.074353    1.111857
H        2.411300    2.195062    1.324933

29
Pd-H-c_081, G=-1007.662596 a.u., freq(imag)=i574.64
C       -4.653454    0.471191    0.218854
C       -4.237402   -0.828106    0.431136
C       -2.946171   -1.372205    0.323753
C       -3.824027    1.543180   -0.156164
C       -1.696675   -0.808562    0.054256
C       -2.454274    1.602778   -0.307479
C       -1.406744    0.629489   -0.122781
H       -5.714418    0.683637    0.322943
H       -5.011321   -1.547403    0.693029
H       -2.904350   -2.447188    0.484498
H       -4.339304    2.482346   -0.352968
H       -2.102277    2.578629   -0.618338
N       -0.129879    0.999387   -0.160441
C        0.185313    2.414043   -0.321211
H       -0.312280    3.038588    0.435001
H        1.258705    2.557680   -0.218382
H       -0.104992    2.791938   -1.313722
S       -0.382910   -1.944727   -0.052063
Pd       1.427141   -0.455987   -0.130147
C        3.248441    0.773371   -0.092589
C        3.703121   -0.542878   -0.307375
H        3.148449    1.409644   -0.971240
H        2.481638   -1.661445   -0.125182
H        4.239360   -1.056615    0.488028
H        3.954368   -0.870754   -1.312358
C        3.455574    1.475532    1.230042
H        3.500581    0.759231    2.057064
H        4.398092    2.042737    1.223149
H        2.652737    2.187282    1.448675

33
Pd-H-c_082, G=-1047.316707 a.u., freq(imag)=i308.85
C       -4.516277    0.720446   -0.554774
C       -4.118932   -0.537377   -0.902535
C       -2.883982   -1.180723   -0.568012
C       -3.771622    1.666576    0.220371
C       -1.717765   -0.659495   -0.078673
C       -2.447477    1.674292    0.541977
C       -1.380223    0.749764    0.158991
H       -5.523674    1.020257   -0.831237
H       -4.833353   -1.159277   -1.435161
H       -2.871295   -2.251648   -0.758249
H       -4.346526    2.513502    0.588833
H       -2.119997    2.509303    1.153429
N       -0.124711    1.128011    0.119927
C        0.187929    2.543840    0.324745
H        0.153075    2.811954    1.389966
H        1.195470    2.743140   -0.034698
H       -0.501683    3.198568   -0.220265
S       -0.388597   -1.864908    0.167224
C       -0.400435   -2.040605    2.001999
H        0.429074   -2.705216    2.253489
H       -0.263279   -1.073768    2.487807
H       -1.345099   -2.498834    2.301621
Pd       1.429203   -0.374838   -0.241653
C        3.192347    0.940523   -0.548243
C        3.597898   -0.304508   -1.038447
H        2.802210    1.653840   -1.274019
H        2.414299   -1.567557   -0.537745
H        4.316329   -0.899785   -0.480070
H        3.512701   -0.535397   -2.096495
C        3.714603    1.502085    0.750885
H        4.042272    0.710468    1.431575
H        4.578513    2.149118    0.545485
H        2.971784    2.117433    1.266981

27
Pd-H-c_083, G=-1030.956638 a.u., freq(imag)=i205.44
C        2.009936   -0.641355   -0.083505
C        1.559464    0.699684    0.036955
C        2.635237    1.636128    0.148211
C        3.969879    1.249259    0.120665
C        4.343676   -0.090119   -0.016564
C        3.333169   -1.047736   -0.120420
H        2.402348    2.687663    0.260838
H        4.735748    2.016203    0.210707
H        5.386704   -0.388525   -0.037119
H        3.569409   -2.102657   -0.223162
N        0.239650    1.040631    0.023004
C       -0.040605    2.461886    0.094359
H        0.449555    3.024231   -0.717775
H       -1.112366    2.640481    0.001028
H        0.286708    2.918036    1.045417
Cl       0.762384   -1.927125   -0.214453
Pd      -1.212500   -0.497711    0.038429
C       -2.951235    0.754000    0.335200
C       -3.331034   -0.531630    0.753917
H       -2.600359    1.442645    1.101243
H       -2.155994   -1.757500   -0.098210
H       -4.045724   -1.102176    0.167625
H       -3.243980   -0.823555    1.796498
C       -3.475095    1.374503   -0.936551
H       -3.768642    0.611261   -1.663984
H       -4.356729    1.993050   -0.714684
H       -2.730132    2.024541   -1.405056

35
Pd-H-c_084, G=-705.262721 a.u., freq(imag)=i589.42
C       -2.712887   -1.568407    0.170960
C       -1.618586   -0.722293    0.032090
C       -1.770392    0.689448   -0.086920
C       -3.104332    1.182481   -0.009690
C       -4.187664    0.324516    0.148405
C       -4.013139   -1.058337    0.238205
H       -2.562166   -2.643229    0.235797
H       -3.279884    2.250362   -0.069472
H       -5.188405    0.747661    0.206919
H       -4.860055   -1.725523    0.364906
C       -0.854575    2.895232   -0.395113
H        0.100228    3.369610   -0.628578
H       -1.558655    3.155035   -1.203534
H       -1.243443    3.355968    0.531487
C        0.056788   -2.237560    0.995672
H        1.098146   -2.558461    0.909257
H       -0.097962   -1.762940    1.966485
H       -0.583772   -3.127162    0.927561
N       -0.668106    1.462651   -0.284380
N       -0.243501   -1.258852   -0.075210
C       -0.065570   -1.890144   -1.409062
H        0.964686   -2.237703   -1.523019
H       -0.747348   -2.743699   -1.528909
H       -0.283031   -1.149063   -2.180022
Pd       1.111732    0.496031    0.084638
C        3.051606   -0.441325    0.473019
C        3.273245    0.945946    0.618705
H        2.897119   -1.008018    1.391092
H        1.966095    1.838877    0.208449
H        3.860389    1.470762   -0.133032
H        3.322403    1.381432    1.613245
C        3.625846   -1.216689   -0.690557
H        3.655520   -0.610610   -1.602545
H        4.653265   -1.543224   -0.471428
H        3.046432   -2.121295   -0.905187

29
Pd-H-c_085, G=-684.682983 a.u., freq(imag)=i369.15
C       -4.079734   -1.127043    0.219791
C       -2.757522   -1.563921    0.189747
C       -1.534233   -0.868321    0.065382
C       -4.588405    0.164510    0.134719
C       -1.371698    0.601503   -0.079104
C       -3.834604    1.334400   -0.005485
C       -2.462403    1.521369   -0.096479
H       -4.817078   -1.921431    0.326468
H       -2.601088   -2.636537    0.273844
H       -5.668292    0.277973    0.182202
H       -4.413422    2.256252   -0.051001
O       -0.465434   -1.585406    0.073975
N       -0.102657    0.997657   -0.194617
C        0.185030    2.408963   -0.376602
H       -0.136478    3.016175    0.484525
H        1.259287    2.549207   -0.499000
H       -0.307475    2.818387   -1.272136
H       -2.172512    2.561022   -0.196941
Pd       1.331927   -0.565602   -0.096906
C        3.167673    0.556924   -0.183030
C        3.552497   -0.788214   -0.336569
H        3.066908    1.149318   -1.092225
H        2.200606   -1.889735   -0.019118
H        4.068562   -1.295221    0.474925
H        3.741913   -1.193536   -1.326166
C        3.449754    1.329669    1.085141
H        3.502161    0.666234    1.954321
H        4.411379    1.856790    1.002380
H        2.680808    2.083378    1.281052

31
Pd-H-c_086, G=-685.844462 a.u., freq(imag)=i285.90
C        3.184297   -0.962657   -0.084440
C        1.866665   -0.540405   -0.044473
C        1.484602    0.830085    0.037056
C        2.562589    1.750278    0.108904
C        3.893201    1.330007    0.078863
C        4.220910   -0.018627   -0.020451
H        3.425726   -2.017632   -0.154178
H        2.348428    2.809809    0.182957
H        4.681388    2.077394    0.134084
H        5.255008   -0.347893   -0.043000
C       -0.143259    2.581597    0.074941
H       -1.221856    2.739944    0.012194
H        0.205027    3.056644    1.009956
H        0.315076    3.142552   -0.757914
C        1.045247   -2.818379   -0.328376
H        0.075458   -3.310097   -0.377348
H        1.578819   -2.941931   -1.277492
H        1.639007   -3.244198    0.488233
N        0.159253    1.169181    0.014027
O        0.782535   -1.437054   -0.081070
Pd      -1.155616   -0.450842    0.069950
C       -2.963970    0.661436    0.303534
C       -3.275174   -0.652599    0.709418
H       -2.702248    1.373070    1.084617
H       -2.010423   -1.791862   -0.021534
H       -3.938539   -1.259773    0.099810
H       -3.225975   -0.932707    1.757713
C       -3.495244    1.250643   -0.981034
H       -3.698726    0.473584   -1.724691
H       -4.432704    1.791972   -0.787087
H       -2.789374    1.963723   -1.417281

35
Pd-H-c_087, G=-991.907134 a.u., freq(imag)=i471.80
C        2.947204    1.380600    0.004727
C        1.777011    0.612713    0.005507
C        1.814782   -0.819381   -0.075127
C        3.121346   -1.398537   -0.145400
C        4.264189   -0.612473   -0.141974
C        4.203443    0.786666   -0.068499
H        2.873340    2.465833    0.065560
H        3.229293   -2.474777   -0.201417
H        5.233739   -1.103908   -0.197143
H        5.107207    1.388060   -0.065800
C        0.807460   -2.995336   -0.189056
H       -0.178001   -3.457007   -0.222956
H        1.349865   -3.297134   -1.101205
H        1.352358   -3.426288    0.668907
C        0.080681    2.394394    1.613684
H       -0.884725    2.906843    1.686649
H        0.208496    1.760695    2.495652
H        0.879681    3.143774    1.598362
N        0.666590   -1.550092   -0.088708
C        0.004533    2.575380   -1.264495
H       -0.947982    3.112862   -1.208042
H        0.822611    3.301730   -1.208391
H        0.058804    2.057224   -2.225920
P        0.127517    1.331499    0.099682
Pd      -1.196697   -0.620886    0.098135
C       -3.167171    0.343132    0.230369
C       -3.400287   -1.028124    0.453332
H       -3.104902    0.981408    1.110238
H       -1.976410   -2.037431    0.172837
H       -3.896388   -1.616653   -0.314475
H       -3.516137   -1.403939    1.465517
C       -3.609449    1.018871   -1.049622
H       -3.541141    0.338250   -1.904809
H       -4.655652    1.348382   -0.966234
H       -3.007320    1.903553   -1.276516

29
Pd-H-c_088, G=-1007.662336 a.u., freq(imag)=i573.36
C       -3.786355    1.598867    0.117335
C       -4.657789    0.497260    0.050470
C       -4.273843   -0.828938    0.021857
C       -2.408386    1.649813    0.080159
C       -2.980674   -1.377628    0.058760
C       -1.395437    0.632918   -0.052197
C       -1.705754   -0.806245    0.070138
H       -4.270646    2.570146    0.208602
H       -5.723211    0.712868    0.046572
H       -5.076208   -1.563890   -0.009370
H       -2.014866    2.655269    0.169815
H       -2.961817   -2.465046    0.078226
S       -0.390510   -1.937357    0.198208
N       -0.124619    0.972381   -0.248652
C        0.199160    2.374211   -0.484350
H        0.115606    2.983648    0.429373
H        1.225712    2.449167   -0.839692
H       -0.452003    2.823219   -1.247396
Pd       1.424990   -0.480000   -0.093049
C        3.241751    0.743716   -0.232581
C        3.697983   -0.588547   -0.287386
H        3.132952    1.263754   -1.184028
H        2.474815   -1.685607    0.004030
H        4.235108   -1.002796    0.563491
H        3.948924   -1.034093   -1.246104
C        3.461981    1.611110    0.985710
H        3.496765    1.010884    1.900927
H        4.413809    2.156809    0.904445
H        2.670216    2.357510    1.103140

31
Pd-H-c_089, G=-1008.846963 a.u., freq(imag)=i462.58
C       -1.945216   -0.478636   -0.145115
C       -1.507984    0.878029   -0.030511
C       -2.566837    1.834171    0.084274
C       -3.902565    1.458008    0.060643
C       -4.292388    0.119873   -0.079529
C       -3.292048   -0.842542   -0.189696
H       -2.324803    2.884533    0.190951
H       -4.662426    2.232061    0.147635
H       -5.340186   -0.161461   -0.109859
H       -3.551969   -1.891871   -0.312842
N       -0.187851    1.201386   -0.043123
C        0.126237    2.614341    0.036668
H       -0.207966    3.075497    0.982962
H        1.203862    2.765297   -0.033020
H       -0.334962    3.193247   -0.781895
S       -0.707116   -1.761387   -0.278361
C       -0.702696   -2.468038    1.425014
H       -1.672915   -2.935752    1.607979
H        0.086437   -3.222879    1.469007
H       -0.516819   -1.683460    2.159592
Pd       1.222078   -0.356276   -0.261092
C        3.046947    0.834676   -0.170055
C        3.470987   -0.436162   -0.598102
H        2.876812    1.585152   -0.940281
H        2.190775   -1.619504   -0.443966
H        4.045137   -1.065632    0.077713
H        3.625842   -0.632579   -1.655120
C        3.347578    1.348937    1.218574
H        3.461142    0.526598    1.932727
H        4.284586    1.924835    1.215255
H        2.558604    2.011161    1.586026

31
Pd-H-c_090, G=-1070.631536 a.u., freq(imag)=i141.96
C        1.999111   -0.757044   -0.116365
C        1.706431    0.600380    0.036583
C        2.797390    1.483698    0.039811
C        4.104444    1.027328   -0.110898
C        4.357652   -0.335882   -0.266700
C        3.297306   -1.238938   -0.268134
H        2.625191    2.547506    0.165159
H        4.923286    1.739423   -0.104834
H        5.372648   -0.700699   -0.385769
H        3.470446   -2.303259   -0.386000
N        0.335775    1.111520    0.210548
C        0.039173    2.140438   -0.829434
H       -0.977424    2.508475   -0.684003
H        0.723279    2.993905   -0.766350
H        0.124001    1.688061   -1.819514
C        0.204185    1.707451    1.576398
H       -0.814147    2.078485    1.711149
H        0.410782    0.941449    2.326377
H        0.900560    2.542535    1.717434
Cl       0.704301   -1.979499   -0.124043
Pd      -1.262202   -0.544802    0.100706
C       -3.098515    0.709470    0.048663
C       -3.464343   -0.476496    0.688603
H       -2.799820    1.543784    0.682709
H       -2.202875   -1.776142    0.052225
H       -4.110605   -1.190293    0.184233
H       -3.406114   -0.571184    1.769629
C       -3.530513    1.046754   -1.353146
H       -3.770427    0.150999   -1.932967
H       -4.431841    1.673775   -1.305351
H       -2.773120    1.621963   -1.894002

31
Pd-H-c_091, G=-710.266194 a.u., freq(imag)=i106.49
C        1.885729   -0.882293   -0.130165
C        1.712777    0.488845    0.029847
C        2.877167    1.270533    0.042944
C        4.133896    0.683904   -0.100219
C        4.255865   -0.698849   -0.259078
C        3.115098   -1.501077   -0.274897
H        2.803992    2.346259    0.166685
H        5.019837    1.310250   -0.086891
H        5.233731   -1.155580   -0.370570
H        3.164809   -2.577795   -0.396054
N        0.373062    1.073516    0.182204
C        0.116852    2.061755   -0.905749
H       -0.890093    2.468040   -0.788893
H        0.830690    2.893054   -0.871515
H        0.197117    1.563848   -1.874180
C        0.256710    1.734980    1.516231
H       -0.752174    2.138677    1.630630
H        0.443283    1.001090    2.302697
H        0.973243    2.558640    1.618836
F        0.763038   -1.698860   -0.150210
Pd      -1.180367   -0.619556    0.095799
C       -3.032005    0.561659    0.055373
C       -3.307947   -0.599135    0.789214
H       -2.733810    1.445981    0.618236
H       -2.040795   -1.896690   -0.008931
H       -3.950932   -1.368590    0.370887
H       -3.189677   -0.618963    1.869602
C       -3.547591    0.800855   -1.336771
H       -3.780731   -0.132932   -1.855654
H       -4.469163    1.396579   -1.272696
H       -2.840538    1.375799   -1.942860

33
Pd-H-c_092, G=-724.337533 a.u., freq(imag)=i89.65
C       -4.085937   -1.202987    0.073645
C       -2.813139   -1.555747    0.437139
C       -1.566922   -0.838461    0.331480
C       -4.550595    0.007048   -0.507063
C       -1.457245    0.589193    0.028033
C       -3.819311    1.141600   -0.751288
C       -2.451019    1.402936   -0.461480
H       -4.843036   -1.968751    0.225021
H       -2.664984   -2.561673    0.821582
H       -5.604114    0.035591   -0.771652
H       -4.355761    1.979675   -1.188309
O       -0.514950   -1.513471    0.554866
N       -0.122400    1.125450    0.291808
C        0.015432    1.383090    1.762894
H       -0.194128    0.469561    2.321077
H        1.039626    1.697456    1.972963
H       -0.678227    2.173564    2.077642
H       -2.163365    2.427413   -0.671480
C        0.224089    2.352503   -0.460344
H        1.274882    2.579177   -0.274807
H        0.077417    2.186331   -1.529737
H       -0.362944    3.222287   -0.137351
Pd       1.306945   -0.655768   -0.067959
C        3.163106    0.366735   -0.685229
C        3.365212   -0.981688   -0.977858
H        2.807111    1.002904   -1.495894
H        2.004888   -2.034201   -0.154592
H        4.020455   -1.583452   -0.353425
H        3.167609   -1.370543   -1.972468
C        3.845653    1.064045    0.463828
H        4.113752    0.368420    1.264371
H        4.769448    1.535263    0.100794
H        3.232373    1.866326    0.888276

31
Pd-H-c_093, G=-685.873832 a.u., freq(imag)=i495.61
C        4.175921   -0.751030   -0.122155
C        3.023357   -1.518298   -0.215643
C        1.736693   -0.925176   -0.141120
C        1.686136    0.478967    0.034310
C        2.852451    1.243991    0.122267
C        4.105308    0.638687    0.048422
H        5.146495   -1.238588   -0.181831
H        3.070516   -2.595255   -0.348284
H        2.788397    2.322248    0.251418
H        5.008129    1.237356    0.123178
O        0.655560   -1.668954   -0.240154
N        0.346951    1.103329    0.092680
C        0.162783    1.861485    1.354804
H        0.877524    2.692056    1.433392
H       -0.850895    2.270949    1.389762
H        0.310645    1.187053    2.200285
C        0.151107    2.000260   -1.073082
H        0.888578    2.814505   -1.074487
H        0.262852    1.420504   -1.991151
H       -0.850577    2.435681   -1.039379
Pd      -1.085902   -0.612629    0.041567
C       -3.011640    0.368026    0.332118
C       -3.263862   -1.012476    0.465431
H       -2.881005    0.934610    1.253964
H       -1.923983   -1.954848    0.007724
H       -3.826375   -1.528782   -0.309664
H       -3.330443   -1.461680    1.452352
C       -3.520967    1.149016   -0.857315
H       -3.541762    0.533858   -1.763002
H       -4.544035    1.505793   -0.669315
H       -2.909409    2.033097   -1.062771

35
Pd-H-c_094, G=-725.531190 a.u., freq(imag)=i170.75
C       -3.147065    1.165205   -0.209501
C       -1.850236    0.664702   -0.079477
C       -1.622821   -0.716107    0.027915
C       -2.723639   -1.578201    0.007619
C       -4.021782   -1.088035   -0.122268
C       -4.229167    0.284983   -0.231332
H       -3.326508    2.229351   -0.294337
H       -2.570095   -2.648862    0.095995
H       -4.860520   -1.776021   -0.136701
H       -5.233576    0.683287   -0.333523
C        0.046850   -2.220590   -0.908939
H        1.066430   -2.589771   -0.783558
H       -0.634491   -3.078573   -0.881464
H       -0.044644   -1.725073   -1.877500
C       -0.930007    2.924527   -0.194254
H        0.063387    3.364012   -0.154561
H       -1.400181    3.140464   -1.157256
H       -1.541673    3.301079    0.629745
N       -0.254466   -1.244212    0.176213
C       -0.110207   -1.900945    1.510077
H       -0.796512   -2.750109    1.611808
H        0.913041   -2.266183    1.625268
H       -0.325480   -1.174814    2.296333
O       -0.736388    1.497677   -0.050164
Pd       1.188871    0.499999    0.121811
C        3.082775   -0.608911    0.058531
C        3.375370    0.604329    0.693290
H        2.859399   -1.462243    0.698095
H        2.037541    1.805616    0.117947
H        3.976079    1.352310    0.182594
H        3.331724    0.693851    1.775325
C        3.538472   -0.919573   -1.342943
H        3.708461   -0.010660   -1.927235
H        4.485114   -1.475618   -1.294936
H        2.825558   -1.552217   -1.879839

39
Pd-H-c_095, G=-1031.591368 a.u., freq(imag)=i31.64
C        1.862912   -0.675082   -0.077643
C        1.742100    0.722919   -0.026941
C        2.901793    1.514475   -0.090287
C        4.161799    0.936012   -0.202934
C        4.273984   -0.454559   -0.254633
C        3.134260   -1.253174   -0.192350
H        2.817411    2.597022   -0.050887
H        5.047542    1.561630   -0.250369
H        5.249663   -0.922307   -0.343475
H        3.249508   -2.330824   -0.234638
N        0.671221   -1.561177   -0.012934
P        0.081924    1.480333    0.115838
C        0.585393   -2.382853   -1.265869
H        1.482113   -2.999513   -1.392019
H       -0.290682   -3.028150   -1.204364
H        0.486705   -1.716757   -2.124716
C        0.783120   -2.467791    1.178637
H       -0.090212   -3.118664    1.208975
H        1.690152   -3.079302    1.121006
H        0.816727   -1.863243    2.086572
C       -0.033821    2.669320   -1.291898
H       -0.982740    3.212547   -1.234515
H        0.783738    3.397040   -1.273617
H       -0.002485    2.124336   -2.239505
C        0.163819    2.571017    1.602990
H        0.971576    3.305455    1.521429
H       -0.784841    3.106460    1.713750
H        0.324523    1.962911    2.497523
Pd      -1.261437   -0.526519    0.182071
C       -3.234973    0.618662   -0.137218
C       -3.338890   -0.173782    0.989774
H       -2.944750    1.658568   -0.001451
H       -1.955451   -1.947817    0.213743
H       -3.885299   -1.110308    0.960709
H       -3.122726    0.227771    1.976691
C       -3.809565    0.264287   -1.479993
H       -4.031206   -0.803262   -1.559912
H       -4.744101    0.823600   -1.626187
H       -3.138046    0.549193   -2.296842

33
Pd-H-c_096, G=-1047.309678 a.u., freq(imag)=i471.99
C        4.278402   -0.896835    0.013329
C        3.033086   -1.380832   -0.315329
C        1.725402   -0.800133   -0.225797
C        4.627134    0.362312    0.555996
C        1.483693    0.618996   -0.036491
C        3.781781    1.427580    0.749976
C        2.406477    1.541535    0.419456
H        5.098808   -1.597126   -0.122880
H        3.015549   -2.415782   -0.648452
H        5.670140    0.501394    0.827267
H        4.224397    2.331465    1.160213
N        0.131557    1.085041   -0.368599
C        0.026540    1.221334   -1.861899
H        0.276436    0.274953   -2.341805
H       -1.000469    1.485479   -2.119816
H        0.704564    2.007828   -2.217529
H        2.032069    2.547398    0.563729
C       -0.260005    2.373449    0.256170
H       -1.308132    2.554565    0.021160
H       -0.142752    2.312382    1.340042
H        0.315469    3.222763   -0.134685
S        0.444732   -1.924510   -0.381695
Pd      -1.401323   -0.540035    0.146690
C       -3.255964    0.586737    0.653245
C       -3.550542   -0.740263    0.994927
H       -2.916042    1.239300    1.457393
H       -2.324576   -1.782958    0.436576
H       -4.240028   -1.314573    0.379444
H       -3.448534   -1.074424    2.023765
C       -3.865152    1.256293   -0.553803
H       -4.114085    0.534299   -1.337755
H       -4.792597    1.767891   -0.261349
H       -3.211109    2.022580   -0.984436

31
Pd-H-c_097, G=-1008.864082 a.u., freq(imag)=i630.95
C        1.931330   -0.794995   -0.089429
C        1.698910    0.586922    0.043390
C        2.769947    1.474104    0.205811
C        4.082503    1.010955    0.263789
C        4.325924   -0.359917    0.141511
C        3.267802   -1.243017   -0.034867
H        2.587470    2.541502    0.287752
H        4.900513    1.711858    0.402231
H        5.342957   -0.741184    0.186234
H        3.456145   -2.308680   -0.128226
N        0.317721    1.110581   -0.066559
C        0.152177    1.727918   -1.411765
H       -0.873655    2.084021   -1.530867
H        0.843698    2.572456   -1.540763
H        0.360832    0.973464   -2.172154
C        0.023282    2.108866    0.991515
H       -1.016830    2.427449    0.899559
H        0.175428    1.647528    1.969146
H        0.661446    2.998659    0.911251
S        0.642668   -1.980331   -0.334847
Pd      -1.184184   -0.542191    0.067832
C       -3.079536    0.516841    0.501908
C       -3.395232   -0.858578    0.550658
H       -2.890744    1.007710    1.456320
H       -2.158863   -1.807106    0.120091
H       -4.003752   -1.289253   -0.242880
H       -3.492302   -1.351614    1.514478
C       -3.574624    1.405843   -0.614914
H       -3.628585    0.865658   -1.566339
H       -4.581192    1.788408   -0.389893
H       -2.931714    2.281477   -0.758408

35
Pd-H-c_098, G=-1048.528967 a.u., freq(imag)=i410.48
C        1.954099    0.572621   -0.129045
C        1.656065   -0.791893   -0.004139
C        2.720198   -1.695339    0.126985
C        4.041420   -1.254119    0.139680
C        4.328578    0.105186    0.005737
C        3.284802    1.013630   -0.140020
H        2.523642   -2.758503    0.216839
H        4.845270   -1.976136    0.243757
H        5.356108    0.454489    0.001667
H        3.497372    2.070630   -0.270572
N        0.267782   -1.294157   -0.039469
C       -0.022403   -2.090012    1.187385
H       -1.045422   -2.462793    1.131284
H        0.650762   -2.949152    1.285536
H        0.083566   -1.452207    2.067164
C        0.084760   -2.148391   -1.253501
H       -0.944683   -2.510791   -1.284034
H        0.285402   -1.554308   -2.147092
H        0.759396   -3.012875   -1.240522
S        0.666200    1.808998   -0.346337
C        0.717599    2.694570    1.268692
H        1.690549    3.179371    1.370444
H       -0.066562    3.454053    1.231179
H        0.541059    2.008913    2.097938
Pd      -1.248512    0.395947   -0.238763
C       -3.187863   -0.717683   -0.102805
C       -3.514801    0.504231   -0.703500
H       -2.998541   -1.560848   -0.766374
H       -2.204104    1.628087   -0.463597
H       -4.098077    1.236722   -0.149428
H       -3.550807    0.596044   -1.785668
C       -3.602318   -1.040603    1.310759
H       -3.713971   -0.136512    1.917290
H       -4.573152   -1.554963    1.292817
H       -2.900766   -1.710832    1.814786

25
Pd-H-c_099, G=-1050.030221 a.u., freq(imag)=i305.38
C       -4.085479   -1.287606    0.245138
C       -4.747611   -0.035838    0.129677
C       -4.173484    1.200093   -0.036219
C       -2.746622   -1.577902    0.221388
C       -2.794842    1.523888   -0.131755
C       -1.579312   -0.735786    0.074375
C       -1.693782    0.706950   -0.085452
H       -4.740524   -2.146194    0.371495
H       -5.832645   -0.067794    0.179315
H       -4.845360    2.050940   -0.105265
H       -2.464314   -2.621985    0.329122
H       -2.585233    2.582371   -0.261930
O       -0.462131   -1.324790    0.093490
Cl      -0.142269    1.559586   -0.250222
Pd       1.472404   -0.476749   -0.095179
C        3.420560    0.522411   -0.223471
C        3.720463   -0.841295   -0.316058
H        3.321345    1.072996   -1.160259
H        2.230659   -1.820724   -0.008008
H        4.152376   -1.360938    0.536225
H        3.871242   -1.305591   -1.286534
C        3.678009    1.345132    1.010644
H        3.701145    0.734083    1.917505
H        4.654489    1.839341    0.907958
H        2.934464    2.138990    1.134877

25
Pd-H-c_100, G=-689.669854 a.u., freq(imag)=i500.59
C       -4.082834   -1.056822    0.229441
C       -4.635609    0.243236    0.070793
C       -3.965609    1.428268   -0.118946
C       -2.773305   -1.469806    0.235282
C       -2.564598    1.633735   -0.200851
C       -1.552272   -0.722100    0.083687
C       -1.562791    0.713192   -0.112032
H       -4.813685   -1.849999    0.367647
H       -5.720156    0.299300    0.104688
H       -4.568841    2.325790   -0.220195
H       -2.584182   -2.531078    0.374340
H       -2.228452    2.656253   -0.355068
O       -0.453985   -1.350274    0.125418
F       -0.295939    1.231948   -0.231657
Pd       1.448637   -0.426495   -0.087994
C        3.294284    0.695736   -0.296311
C        3.728834   -0.633321   -0.175753
H        3.204911    1.098104   -1.307107
H        2.365241   -1.668968    0.015155
H        4.143031   -0.984798    0.766794
H        4.019450   -1.190632   -1.062528
C        3.379229    1.706032    0.814373
H        3.435008    1.236488    1.800599
H        4.283553    2.315225    0.673930
H        2.530157    2.398866    0.792925

29
Pd-H-c_101, G=-704.929817 a.u., freq(imag)=i397.86
C       -4.072990   -1.259323    0.225285
C       -4.655321    0.028818    0.158123
C       -3.995975    1.227524    0.025516
C       -2.749407   -1.623258    0.180232
C       -2.605139    1.479988   -0.076963
C       -1.548227   -0.846392    0.053547
C       -1.535883    0.612698   -0.070902
H       -4.774519   -2.083728    0.328576
H       -5.739234    0.069618    0.217688
H       -4.615756    2.119537   -0.007852
H       -2.525800   -2.684460    0.250366
H       -2.365459    2.532556   -0.174098
O       -0.248100    1.083544   -0.190184
O       -0.455132   -1.490687    0.049846
C       -0.007643    2.491394   -0.392464
H       -0.501934    2.832936   -1.306228
H       -0.349376    3.065804    0.473278
H        1.070496    2.591696   -0.498813
Pd       1.412051   -0.543388   -0.104532
C        3.312342    0.523838   -0.167422
C        3.672923   -0.821002   -0.327603
H        3.212521    1.117573   -1.077891
H        2.271145   -1.830707   -0.066967
H        4.136167   -1.358831    0.496796
H        3.853258   -1.225582   -1.319632
C        3.542977    1.287645    1.110710
H        3.594260    0.626228    1.980340
H        4.495475    1.831141    1.039480
H        2.764310    2.037618    1.287793

27
Pd-H-c_102, G=-932.379471 a.u., freq(imag)=i39.75
C       -4.177141   -1.086552    0.205539
C       -2.973947   -1.725277    0.221296
C       -1.753180   -0.966650    0.107749
C       -1.859985    0.517742   -0.001244
C       -3.165361    1.123609   -0.018469
C       -4.280808    0.349301    0.082158
H       -5.092683   -1.665774    0.284872
H       -2.885760   -2.802655    0.308446
H       -3.252885    2.201317   -0.108218
H       -5.265792    0.804706    0.071976
O       -0.641159   -1.567834    0.102781
C       -0.615491    3.123208   -0.238022
H       -1.175368    3.516140    0.618115
H        0.355950    3.621962   -0.278293
H       -1.166481    3.349832   -1.157744
P       -0.353049    1.310821   -0.064943
Pd       1.233194   -0.593106   -0.137383
C        3.197634    0.549983   -0.032335
C        3.361738   -0.509189   -0.910782
H        2.914466    1.513870   -0.453095
H        1.888026   -1.994710   -0.221472
H        3.915195   -1.393507   -0.609113
H        3.199207   -0.384698   -1.978345
C        3.712983    0.563855    1.379563
H        3.925842   -0.442570    1.749860
H        4.645716    1.144592    1.407125
H        3.013993    1.054536    2.064684

33
Pd-H-c_103, G=-1010.976712 a.u., freq(imag)=i37.23
C        4.071609   -1.615031   -0.218779
C        2.734282   -1.890650   -0.140470
C        1.583005   -1.013838   -0.042698
C        4.739032   -0.357750   -0.226082
C        1.659789    0.441650   -0.001936
C        4.172421    0.888864   -0.152967
C        2.792190    1.222620   -0.052784
H        4.722415   -2.483679   -0.285330
H        2.440939   -2.937216   -0.151700
H        5.822877   -0.399320   -0.297581
H        4.851393    1.737301   -0.171891
O        0.466293   -1.618648    0.005797
C       -0.018372    2.501735   -1.248227
H        0.007755    1.974320   -2.206012
H       -0.948314    3.077734   -1.198160
H        0.822463    3.201257   -1.199632
H        2.621875    2.297214   -0.008697
C        0.145692    2.328849    1.650275
H       -0.777751    2.904589    1.771821
H        0.269037    1.690202    2.529462
H        0.985946    3.028404    1.591735
P       -0.002732    1.279562    0.136835
Pd      -1.431975   -0.718524    0.163847
C       -3.400413    0.362628   -0.119244
C       -3.555663   -0.592876    0.873150
H       -3.168505    1.379781    0.191396
H       -2.067685   -2.146808    0.163789
H       -4.080054   -1.520457    0.668596
H       -3.426019   -0.337985    1.921915
C       -3.890502    0.196506   -1.531765
H       -4.050007   -0.854526   -1.787074
H       -4.846506    0.727049   -1.642114
H       -3.196798    0.633753   -2.257226

23
Pd-H-c_104, G=-949.328335 a.u., freq(imag)=i42.84
C       -1.805326   -0.745159    0.131413
C       -1.791396    0.761848   -0.084383
C       -3.047951    1.450471   -0.114943
C       -4.209767    0.755582    0.048843
C       -4.226470   -0.684681    0.254610
C       -3.082913   -1.412322    0.294361
H       -3.049250    2.524282   -0.269485
H       -5.159220    1.281978    0.025744
H       -5.187792   -1.174733    0.376730
H       -3.069199   -2.486242    0.445453
O       -0.741804   -1.392154    0.166068
S       -0.339082    1.546652   -0.279134
Pd       1.176379   -0.492091   -0.115836
C        3.086255    0.721801   -0.061893
C        3.296620   -0.394532   -0.859530
H        2.765153    1.639785   -0.553931
H        1.887096   -1.851816    0.025885
H        3.884195   -1.230855   -0.492567
H        3.142053   -0.350631   -1.934974
C        3.587137    0.864774    1.346572
H        3.843793   -0.098763    1.794658
H        4.491049    1.490260    1.331643
H        2.861292    1.377036    1.986586

25
Pd-H-c_105, G=-988.270698 a.u., freq(imag)=i403.20
C       -4.094640   -1.168723    0.235891
C       -4.687454    0.096905    0.113117
C       -4.022672    1.301973   -0.055751
C       -2.758445   -1.519270    0.218807
C       -2.647620    1.558189   -0.144442
C       -1.563925   -0.745057    0.072654
C       -1.528266    0.717141   -0.095695
H       -4.784735   -2.000845    0.363884
H       -5.773097    0.133570    0.155564
H       -4.652165    2.186621   -0.131743
H       -2.532535   -2.576612    0.333538
H       -2.395328    2.607984   -0.277268
O       -0.475806   -1.414212    0.096638
S        0.030380    1.472526   -0.248165
Pd       1.401710   -0.499587   -0.083615
C        3.268624    0.562327   -0.246734
C        3.612713   -0.804798   -0.268678
H        3.192082    1.070464   -1.207120
H        2.204357   -1.872896    0.036274
H        4.082906   -1.252217    0.603365
H        3.822465   -1.298674   -1.212744
C        3.551014    1.449224    0.943811
H        3.541968    0.882157    1.880199
H        4.543153    1.911701    0.836362
H        2.816669    2.255575    1.025661

29
Pd-H-c_106, G=-1027.915730 a.u., freq(imag)=i34.45
C       -4.107651   -1.280432    0.353859
C       -4.712397   -0.133123   -0.233255
C       -4.089831    1.006872   -0.673281
C       -2.785238   -1.554434    0.572952
C       -2.702369    1.319674   -0.640468
C       -1.589384   -0.790355    0.277402
C       -1.620401    0.581599   -0.217442
H       -4.800078   -2.060520    0.661146
H       -5.794104   -0.169391   -0.332863
H       -4.724500    1.784186   -1.089956
H       -2.544075   -2.513523    1.024180
H       -2.462766    2.310437   -1.020610
O       -0.496377   -1.388439    0.503463
S       -0.013981    1.420763   -0.339724
C        0.037372    2.272899    1.294962
H       -0.028096    1.553004    2.112086
H        0.993088    2.800190    1.339147
H       -0.777710    2.997449    1.346484
Pd       1.398836   -0.636824   -0.043195
C        3.332606    0.334332   -0.588409
C        3.521650   -1.037773   -0.723457
H        3.046171    0.892166   -1.479709
H        2.036802   -2.026398    0.206519
H        4.098792   -1.585007    0.016858
H        3.387094   -1.528209   -1.683204
C        3.911999    1.138089    0.546113
H        4.090078    0.526578    1.435284
H        4.874743    1.559654    0.225316
H        3.274674    1.984486    0.820320

23
Pd-H-c_107, G=-1011.574992 a.u., freq(imag)=i437.23
C       -1.954230   -0.530792    0.063677
C       -1.442816    0.776747   -0.104191
C       -2.438827    1.787510   -0.186817
C       -3.793040    1.493447   -0.103293
C       -4.242263    0.176616    0.065314
C       -3.303624   -0.850532    0.150019
H       -2.090911    2.808087   -0.317764
H       -4.515279    2.303423   -0.171363
H       -5.301962   -0.049333    0.129148
H       -3.611519   -1.883718    0.279792
O       -0.169759    1.081710   -0.177797
Cl      -0.752740   -1.868369    0.173246
Pd       1.257276   -0.435838   -0.073016
C        2.806983    1.006208   -0.340052
C        3.488672   -0.217599   -0.167390
H        2.646327    1.343543   -1.363898
H        2.368350   -1.560965    0.035950
H        3.970045   -0.434472    0.783077
H        3.907877   -0.727258   -1.030144
C        2.700114    2.073884    0.716504
H        2.892427    1.678139    1.718914
H        3.429708    2.870637    0.513543
H        1.699059    2.516138    0.696069

23
Pd-H-c_108, G=-651.203630 a.u., freq(imag)=i216.25
C       -1.855855   -0.653190    0.090996
C       -1.458914    0.682261   -0.107883
C       -2.530945    1.601783   -0.202864
C       -3.856218    1.183510   -0.099282
C       -4.184327   -0.162314    0.100316
C       -3.154663   -1.104234    0.198228
H       -2.280648    2.647381   -0.357236
H       -4.649738    1.922740   -0.176864
H       -5.219498   -0.478943    0.178016
H       -3.349067   -2.161350    0.351995
O       -0.195231    1.050165   -0.193118
F       -0.811653   -1.596200    0.186791
Pd       1.160516   -0.526814   -0.046935
C        2.751486    0.847865   -0.361575
C        3.371900   -0.400302   -0.143827
H        2.604089    1.156378   -1.396376
H        2.142448   -1.751658    0.100335
H        3.831680   -0.613821    0.817610
H        3.761531   -0.965268   -0.985256
C        2.687761    1.955282    0.655784
H        2.870475    1.589984    1.671265
H        3.446325    2.714709    0.418803
H        1.704024    2.433811    0.621188

27
Pd-H-c_109, G=-666.457215 a.u., freq(imag)=i630.79
C       -3.008987   -1.441463    0.204525
C       -1.729218   -0.858530    0.083635
C       -1.696138    0.555554   -0.029055
C       -2.841935    1.340616   -0.025358
C       -4.094659    0.725665    0.094090
C       -4.165458   -0.663496    0.208723
H       -3.056834   -2.523090    0.290889
H       -2.780273    2.420477   -0.112402
H       -4.994510    1.333229    0.096077
H       -5.133413   -1.150206    0.301510
O       -0.635741   -1.598297    0.076422
O       -0.392667    1.086852   -0.136662
C       -0.253941    2.471562   -0.432608
H        0.813306    2.660970   -0.549657
H       -0.779238    2.720581   -1.361943
H       -0.647185    3.084118    0.387084
Pd       1.115451   -0.527070   -0.096596
C        3.002801    0.500670   -0.211585
C        3.346109   -0.869763   -0.287123
H        2.956552    1.047250   -1.154413
H        2.062878   -1.796954   -0.075232
H        3.835106   -1.340771    0.563817
H        3.588720   -1.309023   -1.251256
C        3.274128    1.328792    1.022272
H        3.265524    0.714667    1.928534
H        4.258549    1.813583    0.950643
H        2.531139    2.124320    1.146573

31
Pd-H-c_110, G=-972.517183 a.u., freq(imag)=i349.07
C        4.210694   -1.044994   -0.214228
C        3.007609   -1.730413   -0.210259
C        1.768478   -1.038077   -0.102662
C        1.829064    0.382636    0.000513
C        3.062941    1.057326   -0.005848
C        4.257181    0.357670   -0.112035
H        5.139207   -1.605948   -0.298236
H        2.974198   -2.812976   -0.289532
H        3.083783    2.143468    0.074551
H        5.208031    0.882154   -0.115630
O        0.649383   -1.724651   -0.105495
C        0.250281    2.216396    1.673799
H        1.090838    2.919055    1.668865
H       -0.683173    2.781522    1.769800
H        0.349279    1.554377    2.538514
C        0.156548    2.478513   -1.196273
H        1.012291    3.159016   -1.127563
H        0.175562    1.986223   -2.172534
H       -0.765410    3.064228   -1.115756
P        0.222459    1.192525    0.132407
Pd      -1.176611   -0.740583    0.077762
C       -3.115270    0.257962    0.214347
C       -3.373817   -1.114454    0.385250
H       -3.049361    0.865413    1.115636
H       -1.908370   -2.170757    0.080162
H       -3.850380   -1.674695   -0.414725
H       -3.502175   -1.528593    1.380574
C       -3.517434    0.988910   -1.047762
H       -3.461856    0.335395   -1.924406
H       -4.553199    1.348246   -0.961715
H       -2.884772    1.861153   -1.236219

25
Pd-H-c_111, G=-988.275042 a.u., freq(imag)=i692.98
C       -4.225049   -0.623652    0.166555
C       -4.552939    0.716644    0.019214
C       -3.651808    1.777892   -0.144913
C       -2.966291   -1.237142    0.188369
C       -2.270473    1.758554   -0.199697
C       -1.665876   -0.726103    0.071510
C       -1.319859    0.694177   -0.111495
H       -5.062941   -1.308422    0.283670
H       -5.609867    0.970650    0.032290
H       -4.100216    2.764866   -0.244882
H       -2.996312   -2.316624    0.320386
H       -1.777972    2.718449   -0.335713
O       -0.093561    1.043452   -0.202312
S       -0.364872   -1.877503    0.153219
Pd       1.460085   -0.375039   -0.096153
C        3.106817    0.996026   -0.301719
C        3.731441   -0.271339   -0.189990
H        2.983867    1.398603   -1.307132
H        2.672597   -1.425918    0.000660
H        4.246397   -0.524601    0.735196
H        4.143569   -0.738677   -1.081183
C        3.090428    2.009622    0.816096
H        3.200053    1.532967    1.795977
H        3.912663    2.730169    0.695352
H        2.152365    2.574696    0.811820

27
Pd-H-c_112, G=-989.457455 a.u., freq(imag)=i519.24
C       -1.811182    0.508343   -0.257485
C       -1.768454   -0.825881    0.234313
C       -3.026500   -1.465760    0.410574
C       -4.214277   -0.820326    0.103611
C       -4.226720    0.492724   -0.396201
C       -3.015264    1.149743   -0.577754
H       -3.019378   -2.483381    0.789945
H       -5.154810   -1.347747    0.247407
H       -5.162310    0.983936   -0.645391
H       -2.991398    2.162982   -0.972616
O       -0.663389   -1.466829    0.527424
S       -0.255663    1.372372   -0.458209
C       -0.160865    2.324090    1.117444
H        0.804881    2.835473    1.147297
H       -0.965858    3.062555    1.127686
H       -0.256045    1.649828    1.969935
Pd       1.141775   -0.597784   -0.014958
C        3.069878    0.224614   -0.581968
C        3.305022   -1.146960   -0.355537
H        2.917378    0.537005   -1.614398
H        1.922950   -1.948326    0.290025
H        3.854430   -1.455900    0.530904
H        3.362071   -1.833829   -1.194990
C        3.580320    1.291394    0.358689
H        3.603596    0.940555    1.395694
H        4.602992    1.583592    0.079609
H        2.965833    2.196095    0.314777

27
Pd-H-c_113, G=-1051.218295 a.u., freq(imag)=i257.57
C        4.037312    1.124861    0.435328
C        2.732430    1.595368    0.269425
C        1.701661    0.704121   -0.035915
C        2.014081   -0.654519   -0.162760
C        3.307422   -1.133135    0.003570
C        4.329413   -0.231059    0.303969
H        4.824841    1.832264    0.674019
H        2.528747    2.652827    0.385985
H        3.509898   -2.193545   -0.102895
H        5.343050   -0.594057    0.435882
O        0.382052    1.099891   -0.214291
C        0.136817    2.506869   -0.430024
H       -0.899885    2.585535   -0.752368
H        0.284879    3.068490    0.496712
H        0.795965    2.881776   -1.216929
Cl       0.738316   -1.826172   -0.572063
Pd      -1.256848   -0.491431    0.076632
C       -3.031106    0.748158    0.499419
C       -3.317230   -0.500997    1.062082
H       -2.586984    1.497406    1.156593
H       -2.195058   -1.702493    0.227499
H       -4.062872   -1.144842    0.600568
H       -3.086747   -0.707738    2.103579
C       -3.684869    1.252620   -0.757488
H       -4.066785    0.438165   -1.379220
H       -4.530419    1.898089   -0.480477
H       -3.006996    1.866023   -1.360272

27
Pd-H-c_114, G=-690.850475 a.u., freq(imag)=i183.39
C       -4.138451    0.772151   -0.218799
C       -2.873982    1.371411   -0.231292
C       -1.740266    0.587898   -0.016079
C       -1.919704   -0.777638    0.203087
C       -3.154660   -1.391479    0.218910
C       -4.284578   -0.596150    0.003735
H       -5.013233    1.391365   -0.387972
H       -2.787347    2.436365   -0.409813
H       -3.222406   -2.459376    0.396977
H       -5.269194   -1.050922    0.010183
O       -0.434328    1.065247   -0.001944
F       -0.786720   -1.553740    0.417539
C       -0.254594    2.497249   -0.005463
H        0.810525    2.669189    0.141405
H       -0.572401    2.917372   -0.963829
H       -0.817555    2.945302    0.817551
Pd       1.193855   -0.552034   -0.037688
C        3.024471    0.602580   -0.349655
C        3.269290   -0.668141   -0.890355
H        2.656625    1.367289   -1.035952
H        2.073611   -1.798191    0.087273
H        3.955984   -1.347439   -0.390671
H        3.077145   -0.873942   -1.940031
C        3.629735    1.092955    0.935242
H        3.933599    0.272143    1.590362
H        4.521298    1.690172    0.696085
H        2.947570    1.750913    1.483804

35
Pd-H-c_115, G=-1012.186033 a.u., freq(imag)=i636.49
C       -2.525538    2.124501   -0.016644
C       -1.558154    1.118628   -0.070206
C       -1.922429   -0.234678    0.066018
C       -3.277356   -0.547570    0.251619
C       -4.250136    0.448148    0.304116
C       -3.866081    1.781365    0.170719
H       -2.258524    3.169090   -0.112610
H       -3.576768   -1.586897    0.356223
H       -5.293087    0.186313    0.448853
H       -4.609803    2.571189    0.212749
C       -1.091667   -2.614175   -1.429456
H       -0.391325   -3.453506   -1.484263
H       -2.108628   -3.005301   -1.322306
H       -1.024726   -2.043119   -2.359435
C        0.145471    2.769616   -0.591517
H        1.211393    2.761067   -0.809156
H       -0.408901    3.095601   -1.475953
H       -0.055804    3.435490    0.252607
C       -0.912208   -2.597983    1.474772
H       -1.927066   -3.007760    1.494548
H       -0.197839   -3.426921    1.456303
H       -0.744395   -2.013539    2.383410
O       -0.205390    1.411317   -0.258613
P       -0.638837   -1.536252   -0.005295
Pd       1.337590   -0.269786   -0.120428
C        3.294871    0.777104   -0.124005
C        3.656125   -0.586755   -0.186088
H        3.267866    1.320687   -1.069462
H        2.411778   -1.457774   -0.071697
H        4.102053   -1.052669    0.692105
H        3.959593   -1.011024   -1.140779
C        3.446343    1.597981    1.130195
H        3.390399    0.980675    2.032355
H        4.425244    2.098294    1.127471
H        2.689639    2.386410    1.199931

29
Pd-H-c_116, G=-1027.902646 a.u., freq(imag)=i576.97
C       -4.266262   -0.940102    0.232299
C       -4.705177    0.397582    0.290383
C       -3.913281    1.521198    0.197699
C       -2.983398   -1.435906    0.113648
C       -2.517983    1.610746    0.004362
C       -1.707832   -0.804285    0.000585
C       -1.544718    0.631312   -0.114869
H       -5.043920   -1.696141    0.306887
H       -5.772378    0.554883    0.419099
H       -4.420024    2.479809    0.269681
H       -2.913632   -2.520617    0.115876
H       -2.163255    2.632716   -0.051500
O       -0.246543    1.021282   -0.352772
C        0.040757    2.382242   -0.753407
H       -0.604144    2.672800   -1.586557
H       -0.079082    3.066407    0.091195
H        1.078258    2.374224   -1.079299
S       -0.380565   -1.891296   -0.013482
Pd       1.507993   -0.462923   -0.102769
C        3.360878    0.744026   -0.059387
C        3.833007   -0.578876   -0.097216
H        3.317739    1.274984   -1.011847
H        2.581616   -1.606487    0.005881
H        4.260696   -1.020081    0.801513
H        4.172296   -1.003659   -1.038623
C        3.402998    1.590256    1.186585
H        3.379147    0.981330    2.095310
H        4.331209    2.178889    1.198767
H        2.575251    2.306710    1.224760

27
Pd-H-c_117, G=-989.450287 a.u., freq(imag)=i667.79
C       -4.086173    1.082604    0.108005
C       -2.777566    1.550858   -0.035723
C       -1.715525    0.646639   -0.053962
C       -1.917977   -0.741658    0.073154
C       -3.247345   -1.177874    0.216321
C       -4.317460   -0.286325    0.233267
H       -4.909280    1.790932    0.121460
H       -2.605725    2.616798   -0.128499
H       -3.425443   -2.244876    0.314313
H       -5.330300   -0.663701    0.345215
O       -0.385840    1.078563   -0.196197
C       -0.161650    2.457321   -0.493012
H        0.909554    2.566945   -0.653278
H       -0.702788    2.746184   -1.400546
H       -0.475555    3.091593    0.343618
S       -0.610201   -1.937324    0.059890
Pd       1.223841   -0.450278   -0.109995
C        3.087884    0.694592   -0.168415
C        3.501382   -0.659296   -0.247744
H        3.036460    1.246345   -1.107626
H        2.328069   -1.611486   -0.085712
H        4.011990   -1.099678    0.608047
H        3.805120   -1.062983   -1.210871
C        3.282818    1.515846    1.083554
H        3.259507    0.888824    1.980963
H        4.251984    2.035898    1.060551
H        2.509344    2.284457    1.190774

31
Pd-H-c_118, G=-1029.116376 a.u., freq(imag)=i531.89
C       -3.986816    1.367204   -0.316444
C       -2.683728    1.786358   -0.032640
C       -1.659248    0.843707    0.062219
C       -1.947219   -0.520345   -0.124915
C       -3.253349   -0.921578   -0.421557
C       -4.278663    0.019327   -0.512377
H       -4.772480    2.112560   -0.391440
H       -2.487047    2.842509    0.101795
H       -3.458527   -1.975248   -0.585561
H       -5.289748   -0.299302   -0.742661
O       -0.340581    1.194307    0.335421
C       -0.071194    2.570465    0.669556
H        0.979720    2.611418    0.947812
H       -0.255390    3.218311   -0.192467
H       -0.687818    2.877423    1.518564
S       -0.671209   -1.780505   -0.027021
C       -0.709593   -2.226584    1.761508
H        0.074113   -2.971659    1.917380
H       -0.530164   -1.351684    2.387404
H       -1.684036   -2.665727    1.984906
Pd       1.259837   -0.348214   -0.246326
C        3.109695    0.847479   -0.444683
C        3.432920   -0.374845   -1.055374
H        2.767151    1.652073   -1.096670
H        2.236577   -1.483716   -0.709030
H        4.125708   -1.053806   -0.561122
H        3.353356   -0.483294   -2.133846
C        3.660737    1.246605    0.899090
H        3.938242    0.377375    1.502814
H        4.562074    1.858049    0.752014
H        2.958491    1.859404    1.473798

31
Pd-H-c_119, G=-1357.276341 a.u., freq(imag)=i42.01
C        4.308107    0.711753   -0.124949
C        3.040035    1.281011   -0.030692
C        1.878571    0.486788   -0.014078
C        2.064964   -0.896091   -0.097976
C        3.316717   -1.495058   -0.192693
C        4.445821   -0.675061   -0.205627
H        5.186288    1.349335   -0.134540
H        2.950201    2.361839    0.032292
H        3.410455   -2.573854   -0.254931
H        5.430131   -1.126680   -0.278737
P        0.208109    1.248986    0.111782
C        0.140954    2.450405   -1.287040
H       -0.799068    3.009800   -1.240384
H        0.971418    3.162198   -1.248067
H        0.178657    1.911276   -2.237785
C        0.293772    2.312682    1.616890
H       -0.645776    2.864750    1.723333
H        0.430350    1.685977    2.502586
H        1.116361    3.032258    1.557945
Cl       0.667231   -2.025604   -0.093341
Pd      -1.362655   -0.649772    0.152594
C       -3.219509    0.629757   -0.075758
C       -3.413766   -0.264127    0.971268
H       -2.858732    1.625628    0.174633
H       -2.201414   -1.976732    0.161005
H       -4.057209   -1.128717    0.844916
H       -3.185851    0.018292    1.996145
C       -3.815541    0.465767   -1.445317
H       -4.105230   -0.569068   -1.645914
H       -4.713594    1.095597   -1.515698
H       -3.130147    0.801155   -2.230210

33
Pd-H-c_120, G=-1333.956630 a.u., freq(imag)=i263.68
C        4.347711   -1.220144   -0.182751
C        3.044136   -1.654660   -0.189316
C        1.796121   -0.943727   -0.087070
C        4.860255    0.098024   -0.071655
C        1.689573    0.491988    0.024012
C        4.136148    1.258923    0.043423
C        2.723982    1.407946    0.075927
H        5.095537   -2.004214   -0.273128
H        2.920861   -2.730748   -0.283521
H        5.943186    0.191467   -0.082562
H        4.700695    2.184911    0.114962
C       -0.074156    2.409938   -1.292100
H        0.004645    1.876187   -2.243397
H       -1.030959    2.940933   -1.275541
H        0.731360    3.147815   -1.223418
H        2.418637    2.448796    0.160667
C       -0.028005    2.259078    1.615176
H       -0.997776    2.760953    1.694652
H        0.105034    1.631162    2.500692
H        0.755552    3.022984    1.591707
S        0.432741   -1.992227   -0.116434
P       -0.046054    1.199831    0.102495
Pd      -1.513233   -0.665385    0.086981
C       -3.470281    0.443313    0.228679
C       -3.780281   -0.898884    0.462855
H       -3.324166    1.077014    1.102286
H       -2.334605   -2.036745    0.116493
H       -4.284119   -1.480699   -0.304522
H       -3.863555   -1.277370    1.477215
C       -3.843541    1.139980   -1.058183
H       -3.850681    0.449658   -1.907214
H       -4.852792    1.563309   -0.961690
H       -3.171142    1.969807   -1.293273

31
Pd-H-c_121, G=-1295.512590 a.u., freq(imag)=i570.23
C        4.295575    0.733416   -0.053478
C        3.023537    1.289294    0.031601
C        1.877025    0.477812    0.011487
C        1.995240   -0.925946   -0.096793
C        3.294190   -1.472297   -0.183067
C        4.419653   -0.658004   -0.161778
H        5.176314    1.368702   -0.035585
H        2.920288    2.369540    0.116213
H        3.403610   -2.549735   -0.266569
H        5.406261   -1.110055   -0.229602
P        0.197355    1.177957    0.116469
C        0.122644    2.435777   -1.238330
H       -0.820758    2.988504   -1.185952
H        0.952787    3.146799   -1.169543
H        0.173357    1.923892   -2.203395
C        0.199431    2.227210    1.640493
H       -0.755882    2.755538    1.726367
H        0.320168    1.582450    2.515505
H        1.011816    2.961729    1.625542
S        0.617327   -2.044469   -0.131358
Pd      -1.293069   -0.642313    0.080066
C       -3.228575    0.426981    0.246776
C       -3.536931   -0.940791    0.387066
H       -3.135835    1.007850    1.163040
H       -2.183353   -1.998903    0.093476
H       -4.053574   -1.455435   -0.419621
H       -3.690708   -1.363352    1.375603
C       -3.613356    1.198584   -0.996333
H       -3.560652    0.568916   -1.890730
H       -4.643993    1.573534   -0.910978
H       -2.966850    2.066363   -1.157991

35
Pd-H-c_122, G=-1335.175989 a.u., freq(imag)=i144.36
C        4.192694    1.115328   -0.001388
C        2.891159    1.587658    0.155229
C        1.787807    0.728288    0.022581
C        2.028249   -0.623625   -0.275177
C        3.332917   -1.096526   -0.459560
C        4.413409   -0.228409   -0.311406
H        5.031491    1.795587    0.108562
H        2.735752    2.638349    0.384289
H        3.505580   -2.135105   -0.726045
H        5.424073   -0.599759   -0.449886
P        0.066835    1.356629    0.195373
C       -0.042895    2.723124   -1.039395
H       -1.002026    3.238671   -0.931545
H        0.761571    3.451766   -0.898308
H        0.020968    2.312891   -2.051014
C        0.036051    2.229311    1.820984
H       -0.940032    2.706148    1.956350
H        0.185528    1.509310    2.630325
H        0.811394    2.999576    1.880821
S        0.677990   -1.810266   -0.512207
C        0.920374   -2.928052    0.930649
H        0.829584   -2.379204    1.868453
H        0.144038   -3.692831    0.861599
H        1.903877   -3.394966    0.850490
Pd      -1.326852   -0.593667   -0.037783
C       -3.278355    0.499797    0.261066
C       -3.569447   -0.857432    0.404322
H       -3.098557    1.068085    1.172153
H       -2.094072   -1.989212   -0.144779
H       -4.091566   -1.387802   -0.387313
H       -3.602576   -1.316064    1.388135
C       -3.692517    1.285597   -0.958839
H       -3.747578    0.654394   -1.850866
H       -4.690334    1.712259   -0.787047
H       -3.018964    2.121051   -1.166046

25
Pd-H-c_123, G=-1373.002753 a.u., freq(imag)=i538.95
C       -4.311289   -0.987975    0.209577
C       -4.841860    0.319298    0.095367
C       -4.132955    1.487643   -0.058572
C       -3.001807   -1.412376    0.197278
C       -2.729867    1.651217   -0.137650
C       -1.751811   -0.711580    0.068894
C       -1.713989    0.718780   -0.084246
H       -5.046226   -1.780618    0.324937
H       -5.924720    0.402094    0.134109
H       -4.704699    2.408543   -0.130368
H       -2.869850   -2.485804    0.304614
H       -2.405001    2.680682   -0.260952
S       -0.383733   -1.740630    0.119173
Cl      -0.113322    1.489291   -0.238834
Pd       1.568231   -0.394849   -0.102090
C        3.484079    0.723757   -0.235775
C        3.881344   -0.620536   -0.288587
H        3.364476    1.241727   -1.188249
H        2.551735   -1.618563   -0.047344
H        4.352685   -1.075977    0.580316
H        4.102103   -1.082848   -1.247083
C        3.668811    1.587562    0.984075
H        3.688462    0.999056    1.906242
H        4.626318    2.121549    0.903580
H        2.888344    2.350623    1.067576

29
Pd-H-c_124, G=-1350.891283 a.u., freq(imag)=i441.52
C       -4.322907   -0.990773    0.137555
C       -4.785088    0.227823   -0.423731
C       -4.028734    1.324855   -0.755731
C       -3.038674   -1.402867    0.402669
C       -2.628323    1.498053   -0.599818
C       -1.765277   -0.761396    0.202712
C       -1.642829    0.629275   -0.168945
H       -5.096665   -1.717661    0.372108
H       -5.856458    0.298425   -0.592826
H       -4.555545    2.182193   -1.165799
H       -2.952564   -2.407650    0.808780
H       -2.273550    2.487361   -0.879241
S       -0.426834   -1.795442    0.470523
S        0.007705    1.403384   -0.123608
C        0.031092    1.974827    1.629786
H       -0.117858    1.135008    2.309998
H        1.015755    2.416523    1.797402
H       -0.739237    2.736027    1.767957
Pd       1.500876   -0.529953   -0.109907
C        3.383628    0.510680   -0.696601
C        3.722577   -0.849019   -0.679529
H        3.107127    0.940296   -1.659210
H        2.394952   -1.836498   -0.080554
H        4.328859   -1.244765    0.132222
H        3.740581   -1.417412   -1.605054
C        3.855323    1.480692    0.358247
H        3.985786    0.999353    1.332540
H        4.826994    1.897135    0.058306
H        3.172870    2.329541    0.468793

23
Pd-H-c_125, G=-1334.560619 a.u., freq(imag)=i175.67
C       -3.357318   -1.048397    0.191974
C       -2.056978   -0.562148    0.081805
C       -1.730637    0.788981   -0.093092
C       -2.838723    1.666816   -0.158077
C       -4.147242    1.212175   -0.052426
C       -4.418320   -0.149189    0.123892
H       -3.531351   -2.111226    0.326778
H       -2.639378    2.725405   -0.294758
H       -4.964702    1.925915   -0.108511
H       -5.439109   -0.509354    0.206125
S       -0.104856    1.463828   -0.223624
Cl      -0.748396   -1.787926    0.177984
Pd       1.314880   -0.487967   -0.071706
C        3.032110    0.839520   -0.281111
C        3.527805   -0.469845   -0.400349
H        2.799774    1.372044   -1.201698
H        2.221988   -1.791460    0.052878
H        4.098840   -0.904723    0.415186
H        3.696730   -0.906342   -1.380009
C        3.266371    1.696376    0.937718
H        3.421522    1.089851    1.835541
H        4.163868    2.312431    0.781089
H        2.425372    2.371713    1.116093

27
Pd-H-c_126, G=-1312.450912 a.u., freq(imag)=i560.55
C       -1.979194    0.350514   -0.267013
C       -1.672642   -0.951136    0.179808
C       -2.758437   -1.843450    0.324565
C       -4.060573   -1.459549    0.027816
C       -4.338965   -0.167166   -0.433799
C       -3.289110    0.733055   -0.585930
H       -2.554368   -2.852381    0.670874
H       -4.867764   -2.177806    0.148068
H       -5.354389    0.128959   -0.679375
H       -3.477359    1.737595   -0.956852
S       -0.682413    1.584852   -0.465665
S       -0.043863   -1.526342    0.551448
C       -0.890298    2.548367    1.089396
H       -0.777963    1.893313    1.954377
H       -0.118096    3.321196    1.098743
H       -1.879573    3.011883    1.085889
Pd       1.324461    0.352240   -0.051626
C        3.145674   -0.794374    0.291488
C        3.586881    0.518291    0.018747
H        3.062075   -1.082081    1.338345
H        2.286580    1.594891   -0.429990
H        4.060008    0.733045   -0.936493
H        3.878097    1.171124    0.836601
C        3.313445   -1.926464   -0.694272
H        3.315859   -1.563984   -1.727574
H        4.269116   -2.439916   -0.512353
H        2.512302   -2.663568   -0.592826

27
Pd-H-c_127, G=-1374.211380 a.u., freq(imag)=i51.22
C        3.248868   -1.294336   -0.316471
C        2.012878   -0.719995   -0.041749
C        1.800359    0.662000   -0.108773
C        2.879983    1.475638   -0.481666
C        4.128803    0.918787   -0.756956
C        4.312142   -0.461360   -0.672798
H        3.379199   -2.369679   -0.259151
H        2.729897    2.548057   -0.559607
H        4.952475    1.563879   -1.044896
H        5.279490   -0.901714   -0.892568
S        0.224620    1.457600    0.236211
C        0.367602    1.787876    2.044028
H        1.210141    2.461719    2.211012
H       -0.559110    2.281307    2.347131
H        0.498939    0.860029    2.602614
Cl       0.696979   -1.843112    0.404012
Pd      -1.370764   -0.497702    0.128438
C       -3.093407    0.815157   -0.507447
C       -3.599497   -0.179169    0.323760
H       -2.817077    1.763634   -0.048070
H       -2.224153   -1.787364    0.071583
H       -4.172027   -1.002490   -0.093306
H       -3.706358   -0.014529    1.392876
C       -3.238704    0.822560   -2.001989
H       -3.452720   -0.172047   -2.402307
H       -4.073137    1.487441   -2.267002
H       -2.347135    1.224419   -2.493674

29
Pd-H-c_128, G=-643.147686 a.u., freq(imag)=i47.86
C        3.298852    0.056644    0.197870
C        1.554085    1.850110    0.205269
C        3.205812   -1.283579    0.046887
C        1.075387   -0.494122   -0.051268
H        3.971950   -2.043345    0.032379
N        1.849216   -1.593206   -0.105380
N        1.987047    0.529377    0.134708
C        1.355056   -2.961145   -0.292541
H        0.704139   -3.000848   -1.167329
H        2.206354   -3.622516   -0.457444
H        0.813023   -3.292173    0.596314
H        2.322486    2.608495    0.353324
H        4.152858    0.701519    0.336606
N        0.309069    2.104859    0.094208
C       -0.164978    3.487068    0.167047
H       -0.690060    3.726931   -0.760901
H       -0.876602    3.570790    0.992268
H        0.660851    4.191434    0.317678
Pd      -0.916223    0.387664   -0.167204
C       -2.085829   -1.562371    0.011726
C       -2.698543   -0.783221   -0.950316
H       -1.358615   -2.296490   -0.323123
H       -2.186611    1.302824   -0.221228
H       -3.618709   -0.252475   -0.730949
H       -2.440507   -0.882777   -2.001651
C       -2.595695   -1.722871    1.418488
H       -3.280992   -0.917853    1.697642
H       -3.136960   -2.675900    1.497448
H       -1.778541   -1.756465    2.146599

25
Pd-H-c_129, G=-623.729882 a.u., freq(imag)=i65.12
C       -3.323277   -0.218184    0.248767
C       -1.596468   -2.030590    0.264462
C       -3.212685    1.111837    0.058541
C       -1.084336    0.302826   -0.054836
H       -3.966848    1.883871    0.032823
N       -1.849216    1.399478   -0.127438
N       -2.013635   -0.712963    0.176418
C       -1.361632    2.762613   -0.357363
H       -0.374967    2.711714   -0.813266
H       -2.042519    3.276171   -1.039188
H       -1.310334    3.308686    0.588491
O       -0.416829   -2.337169    0.153947
H       -2.380016   -2.776717    0.435141
H       -4.182765   -0.848980    0.417875
Pd       0.924920   -0.602018   -0.153460
C        2.232578    1.205766    0.025099
C        2.766937    0.387409   -0.964629
H        1.569079    2.006648   -0.290378
H        2.172084   -1.529996   -0.164783
H        3.667475   -0.188254   -0.777474
H        2.496339    0.523271   -2.008835
C        2.799544    1.325791    1.412958
H        3.414649    0.462538    1.680637
H        3.429672    2.224989    1.461534
H        2.012441    1.445814    2.164142

25
Pd-H-c_130, G=-946.702152 a.u., freq(imag)=i52.48
C       -3.313004    0.299506    0.239749
C       -1.912527   -1.739285    0.263602
C       -3.013423    1.597193    0.041663
C       -1.019242    0.492423   -0.058460
H       -3.649211    2.468815    0.009848
N       -1.621989    1.685958   -0.141230
N       -2.088172   -0.384889    0.173716
C       -0.942058    2.962936   -0.388817
H       -0.242057    2.847704   -1.216552
H       -1.688849    3.709688   -0.660757
H       -0.416996    3.291874    0.511112
H       -2.819538   -2.314672    0.439956
H       -4.253656   -0.201144    0.409906
S       -0.455580   -2.488635    0.112523
Pd       0.898342   -0.541502   -0.180119
C        2.292591    1.298898    0.056853
C        2.841238    0.477717   -0.905056
H        1.650727    2.108122   -0.278225
H        2.096874   -1.547841   -0.246536
H        3.692804   -0.154619   -0.676681
H        2.611185    0.613908   -1.958925
C        2.773382    1.372008    1.480473
H        3.364434    0.494608    1.756870
H        3.406221    2.262288    1.600371
H        1.943023    1.472658    2.187289

28
Pd-H-c_131, G=-625.941777 a.u., freq(imag)=i305.63
C       -1.934450    0.770735    0.025775
C       -3.310186    0.970067    0.123811
C       -4.151412   -0.142335    0.207373
C       -3.585028   -1.413101    0.188658
C       -2.195889   -1.536812    0.086606
N       -1.386975   -0.472654    0.006677
H       -5.226280   -0.013866    0.285019
H       -3.711664    1.978386    0.134784
H       -4.197565   -2.306041    0.250445
H       -1.718998   -2.509408    0.067168
C       -0.994723    1.893372   -0.066633
H       -1.406014    2.906353   -0.079993
N        0.267821    1.683994   -0.134181
C        1.176494    2.819324   -0.244885
H        1.877126    2.801684    0.595152
H        1.754280    2.723743   -1.169679
H        0.643094    3.776612   -0.248993
Pd       0.752045   -0.456688   -0.133450
C        2.941516   -0.335560   -0.169457
C        2.665364   -1.677049   -0.464179
H        3.120497    0.329731   -1.014139
H        0.930145   -2.016824   -0.174931
H        2.851667   -2.444795    0.282834
H        2.631807   -2.018761   -1.494717
C        3.503038    0.098441    1.161768
H        3.234660   -0.595426    1.963979
H        4.599257    0.132946    1.096827
H        3.169664    1.101429    1.444452

26
Pd-H-c_132, G=-587.435332 a.u., freq(imag)=i590.29
C        2.124395   -0.073549    0.049639
C        3.258654   -0.909102    0.039973
C        2.780294   -2.213157   -0.126622
C        1.376466   -2.117264   -0.211572
N        0.979401   -0.836303   -0.103820
H        4.289964   -0.593747    0.140425
H        3.363116   -3.123666   -0.182944
H        0.659092   -2.917948   -0.347858
C        1.953891    1.326255    0.168756
H        2.826745    1.974073    0.294978
N        0.759035    1.850137    0.126658
C        0.582058    3.284557    0.251256
H        1.544252    3.803170    0.369254
H        0.077369    3.682116   -0.637493
H       -0.047569    3.514780    1.119113
Pd      -0.754409    0.365267   -0.108957
C       -2.224304   -1.184739   -0.289816
C       -2.965864    0.017327   -0.378665
H       -1.974143   -1.679743   -1.227550
H       -2.014027    1.364442   -0.115348
H       -3.602792    0.309983    0.453393
H       -3.294270    0.376285   -1.350280
C       -2.282885   -2.075552    0.930608
H       -2.501908   -1.501363    1.837078
H       -3.071176   -2.833347    0.811933
H       -1.337119   -2.602822    1.086107

24
Pd-H-c_133, G=-606.516063 a.u., freq(imag)=i46.86
C       -1.976019   -0.605253    0.113895
C       -3.342550   -0.336320    0.148805
C       -3.772225    0.982187   -0.035605
C       -2.813858    1.966775   -0.245985
C       -1.456541    1.609902   -0.266580
N       -1.036979    0.356658   -0.091851
H       -4.829095    1.227580   -0.014449
H       -4.051931   -1.141195    0.315974
H       -3.095169    3.004038   -0.394027
H       -0.693658    2.364121   -0.428591
C       -1.461524   -1.971016    0.297988
H       -2.180700   -2.784138    0.466962
O       -0.257946   -2.234504    0.268082
Pd       1.050315   -0.552350   -0.087032
C        2.213879    1.345945   -0.177139
C        2.949428    0.388259   -0.863722
H        1.541348    1.969610   -0.766544
H        2.302592   -1.431545    0.011940
H        3.840621   -0.044702   -0.419130
H        2.838442    0.257947   -1.936979
C        2.556648    1.848058    1.198849
H        3.194237    1.146905    1.744016
H        3.097364    2.800093    1.104211
H        1.660430    2.047602    1.795336

26
Pd-H-c_134, G=-607.667464 a.u., freq(imag)=i70.14
C       -1.338822    1.763300   -0.034836
H       -1.804924    2.751851   -0.025394
N       -0.060153    1.624943   -0.134505
C        0.768001    2.822692   -0.240915
H        1.495098    2.837514    0.577448
H        1.318421    2.801367   -1.187574
H        0.170722    3.740641   -0.200582
C       -2.219012    0.636082    0.068442
C       -3.573055    0.471317    0.182556
O       -1.615282   -0.613964    0.057089
C       -3.821189   -0.934220    0.244332
H       -4.309253    1.262778    0.217940
C       -2.612534   -1.553434    0.165615
H       -4.781410   -1.421329    0.336529
H       -2.289290   -2.582577    0.170381
Pd       0.619982   -0.489786   -0.145789
C        2.780776   -0.060633   -0.057762
C        2.631279   -1.222669   -0.818219
H        2.824263    0.884394   -0.597324
H        0.883160   -2.013954   -0.103969
H        2.919788   -2.185718   -0.407574
H        2.539302   -1.174167   -1.900107
C        3.300263   -0.045900    1.353209
H        3.175204   -1.012406    1.848906
H        4.373140    0.191909    1.330570
H        2.815676    0.727746    1.957354

28
Pd-H-c_135, G=-912.535560 a.u., freq(imag)=i137.56
C       -2.048540    0.709072    0.042131
C       -3.444043    0.798243    0.129249
C       -4.214035   -0.361165    0.194692
C       -3.568701   -1.593676    0.171827
C       -2.176669   -1.621203    0.080368
N       -1.425020   -0.509146    0.015533
H       -5.295604   -0.298934    0.262594
H       -3.911923    1.776858    0.145892
H       -4.118924   -2.526767    0.221412
H       -1.644464   -2.563067    0.056936
C       -1.232091    1.914298   -0.018375
H       -1.754332    2.867801   -0.011576
C        1.209004    3.451681   -0.167361
H        1.902240    3.580410    0.670123
H        1.776129    3.548766   -1.098952
H        0.445006    4.232605   -0.126469
P        0.435808    1.782205   -0.084388
Pd       0.738245   -0.616106   -0.133604
C        2.973761   -0.652592   -0.186184
C        2.572552   -1.945781   -0.523406
H        3.194035    0.028551   -1.006983
H        0.696932   -2.188312   -0.220451
H        2.665580   -2.750282    0.201399
H        2.487131   -2.245772   -1.563615
C        3.565208   -0.305362    1.156921
H        3.207406   -0.971520    1.947495
H        4.657860   -0.406954    1.099180
H        3.353018    0.727370    1.446695

24
Pd-H-c_136, G=-929.494001 a.u., freq(imag)=i341.39
C       -2.013572   -0.462167    0.083576
C       -3.360675   -0.079682    0.102672
C       -3.694376    1.266788   -0.059532
C       -2.666390    2.184725   -0.235791
C       -1.339197    1.728835   -0.238333
N       -1.008069    0.446705   -0.080876
H       -4.732264    1.583584   -0.049462
H       -4.130868   -0.831829    0.239498
H       -2.867785    3.242187   -0.369767
H       -0.522168    2.428839   -0.370947
C       -1.655048   -1.861185    0.227400
H       -2.474945   -2.564773    0.369553
S       -0.125329   -2.460172    0.180952
Pd       1.049960   -0.392478   -0.105695
C        2.246481    1.474262   -0.253780
C        3.180791    0.457482   -0.476309
H        1.811457    1.943398   -1.137217
H        2.438056   -1.124040   -0.146903
H        3.899642    0.201830    0.298777
H        3.450337    0.170904   -1.489007
C        2.190983    2.258452    1.033495
H        2.600186    1.690760    1.874379
H        2.785416    3.175947    0.923864
H        1.172554    2.567956    1.289720

22
Pd-H-c_137, G=-568.031938 a.u., freq(imag)=i424.39
C       -2.130894   -0.326452    0.086894
C       -3.340930    0.408204    0.043120
C       -2.982017    1.731639   -0.188348
C       -1.567069    1.755840   -0.277301
N       -1.054869    0.532214   -0.111787
H       -4.338960    0.006314    0.165403
H       -3.640753    2.584979   -0.285868
H       -0.928789    2.613612   -0.456132
C       -1.837400   -1.686285    0.272243
H       -2.652889   -2.404319    0.433835
O       -0.655222   -2.142607    0.261326
Pd       0.768381   -0.549195   -0.062692
C        2.113051    1.093432   -0.331318
C        2.928006   -0.057534   -0.380346
H        1.807272    1.525233   -1.283822
H        2.025726   -1.516338   -0.005819
H        3.581097   -0.286840    0.458056
H        3.250973   -0.454452   -1.338329
C        2.117647    2.037796    0.848331
H        2.399337    1.525606    1.773918
H        2.839433    2.849217    0.676105
H        1.135517    2.495496    0.998732

22
Pd-H-c_138, G=-891.016911 a.u., freq(imag)=i611.94
C       -2.177239    0.028214    0.061005
C       -3.265990    0.954220    0.020039
C       -2.712816    2.204323   -0.176717
C       -1.301600    2.008618   -0.248726
N       -0.978929    0.725878   -0.105744
H       -4.313563    0.700783    0.122013
H       -3.228126    3.152034   -0.262966
H       -0.540498    2.765237   -0.399939
C       -2.166690   -1.347416    0.213603
H       -3.116373   -1.864785    0.343061
S       -0.758458   -2.296047    0.206964
Pd       0.786621   -0.449773   -0.097880
C        2.268805    1.123037   -0.296437
C        3.008952   -0.077569   -0.384723
H        2.004648    1.609883   -1.234694
H        2.067225   -1.414745   -0.099439
H        3.652899   -0.365305    0.443755
H        3.324539   -0.444054   -1.357803
C        2.329674    2.014508    0.922578
H        2.552641    1.441125    1.828393
H        3.115940    2.773910    0.801365
H        1.385351    2.543484    1.083783

22
Pd-H-c_139, G=-588.256203 a.u., freq(imag)=i322.09
C       -2.267897   -0.380557    0.097044
C       -3.500793    0.228432    0.061573
C       -3.273146    1.609768   -0.181431
C       -1.919579    1.767921   -0.280466
O       -1.282453    0.574771   -0.114292
H       -4.455639   -0.262986    0.193549
H       -4.015746    2.389566   -0.272988
H       -1.285699    2.623318   -0.459704
C       -1.816202   -1.722625    0.287876
H       -2.575971   -2.495541    0.458926
O       -0.616111   -2.048902    0.267619
Pd       0.870307   -0.521509   -0.066794
C        2.309214    1.109265   -0.331502
C        3.092310   -0.047143   -0.414521
H        1.970914    1.545577   -1.273190
H        2.075660   -1.478952   -0.024776
H        3.719803   -0.341047    0.424050
H        3.360275   -0.460408   -1.383019
C        2.289127    2.012514    0.872021
H        2.602086    1.495605    1.783527
H        2.980974    2.849062    0.699523
H        1.299516    2.452850    1.036443

22
Pd-H-c_140, G=-911.226337 a.u., freq(imag)=i61.16
C       -2.411458   -1.635145    0.196563
C       -3.698093   -1.177274    0.269403
C       -3.629802    0.235123    0.185541
C       -2.295483    0.581694    0.063813
O       -1.541221   -0.591379    0.071611
H       -1.967281   -2.618819    0.217663
H       -4.585251   -1.785986    0.371797
H       -4.457854    0.931004    0.209674
C       -1.620006    1.810229   -0.054570
H       -2.254651    2.696218   -0.050226
S        0.022291    2.028757   -0.196245
Pd       0.713504   -0.394298   -0.150676
C        2.875372    0.138129   -0.055658
C        2.744880   -1.005840   -0.847830
H        2.880104    1.100944   -0.565376
H        1.012721   -1.917666   -0.078798
H        3.065108   -1.971215   -0.467317
H        2.641814   -0.926544   -1.927127
C        3.395022    0.131199    1.352784
H        3.306609   -0.851718    1.823270
H        4.458962    0.407727    1.329500
H        2.889062    0.875974    1.974811

33
Pd-H-c_141, G=-758.240117 a.u., freq(imag)=i351.31
C       -2.512816    1.300542    0.014107
C       -1.690115   -1.050807    0.064935
C       -3.023710   -1.457788    0.179327
C       -4.068136   -0.503491    0.208166
C       -3.855483    0.856968    0.126897
C       -1.847332    2.504763   -0.099860
C       -0.242067    0.886570   -0.115864
H       -3.252546   -2.513516    0.240701
H       -5.088175   -0.870230    0.296414
H       -4.666619    1.574915    0.146033
H       -2.220218    3.515705   -0.137908
N       -0.489187    2.216505   -0.179295
N       -1.491362    0.337791   -0.002007
C        0.523527    3.251647   -0.308954
H        0.250568    3.934613   -1.119146
H        0.613342    3.822200    0.621688
H        1.476841    2.782649   -0.541572
N       -0.562798   -1.762085    0.004540
C       -0.698306   -3.207297    0.072862
H        0.285926   -3.667606   -0.005356
H       -1.154592   -3.532961    1.022037
H       -1.325509   -3.598054   -0.744939
Pd       1.206148   -0.636427   -0.128335
C        3.045048    0.545951   -0.131672
C        3.442951   -0.777693   -0.390878
H        2.959707    1.205708   -0.993269
H        2.108276   -1.966066   -0.153910
H        3.967297   -1.340061    0.377209
H        3.634665   -1.102846   -1.409037
C        3.337457    1.207882    1.198267
H        3.355863    0.472524    2.009222
H        4.318603    1.705081    1.172504
H        2.591112    1.964613    1.456067

37
Pd-H-c_142, G=-797.910645 a.u., freq(imag)=i51.07
C       -2.459002    1.481429    0.041403
C       -1.754407   -0.860596    0.080886
C       -3.055032   -1.235663    0.206375
C       -4.102744   -0.254882    0.255454
C       -3.816886    1.077342    0.172885
C       -1.779915    2.670534   -0.070061
C       -0.196685    1.027908   -0.120964
H       -3.308471   -2.287759    0.266873
H       -5.128611   -0.591522    0.356739
H       -4.593757    1.833053    0.204980
H       -2.143973    3.685398   -0.089386
N       -0.435955    2.363179   -0.166133
N       -1.453618    0.490704    0.003879
C        0.600180    3.389079   -0.303900
H        1.197308    3.195785   -1.197124
H        0.119026    4.362319   -0.405702
H        1.240099    3.400193    0.581175
N       -0.605129   -1.752216    0.006651
C       -0.521795   -2.600241    1.240492
H       -1.411970   -3.232611    1.336969
H        0.364787   -3.229719    1.168397
H       -0.437164   -1.954538    2.115963
C       -0.708033   -2.625801   -1.208930
H        0.180172   -3.255487   -1.259121
H       -1.602932   -3.256768   -1.155736
H       -0.757442   -1.997953   -2.099990
Pd       1.247250   -0.553439   -0.161386
C        3.073390    0.764570    0.081303
C        3.364468   -0.200227   -0.867850
H        2.719070    1.726201   -0.275078
H        2.074937   -1.896414   -0.155228
H        3.998949   -1.044872   -0.623166
H        3.209615   -0.008264   -1.926516
C        3.565714    0.720877    1.503097
H        3.854682   -0.290320    1.802902
H        4.446730    1.370533    1.599411
H        2.812825    1.093266    2.205467

29
Pd-H-c_143, G=-738.846045 a.u., freq(imag)=i67.07
C       -2.586182    0.995616    0.011572
C       -1.628459   -1.305558    0.085819
C       -2.923812   -1.790488    0.205221
C       -4.028685   -0.900847    0.227617
C       -3.897750    0.467491    0.134019
C       -1.990837    2.234682   -0.115826
C       -0.292761    0.709718   -0.130819
H       -3.063130   -2.862110    0.277314
H       -5.024189   -1.327616    0.321786
H       -4.752321    1.133558    0.149701
H       -2.419943    3.222720   -0.160099
N       -0.618574    2.022130   -0.201792
N       -1.510389    0.092175   -0.002646
C        0.342427    3.108735   -0.340007
H        1.035043    2.891738   -1.155339
H       -0.195979    4.029327   -0.572660
H        0.905612    3.250668    0.586759
O       -0.531121   -1.977464    0.046706
Pd       1.208489   -0.809378   -0.124655
C        2.918390    0.583247   -0.069394
C        3.389957   -0.632721   -0.555965
H        2.655157    1.345436   -0.797751
H        2.025703   -2.163386   -0.092448
H        3.985087   -1.281487    0.078165
H        3.464285   -0.818699   -1.623228
C        3.208952    1.068702    1.331184
H        3.425605    0.234117    2.004965
H        4.083819    1.734982    1.322863
H        2.369023    1.630257    1.751019

37
Pd-H-c_144, G=-1084.564628 a.u., freq(imag)=i450.59
C       -2.314704    1.830928    0.023461
C       -1.928355   -0.588152    0.101993
C       -3.270795   -0.777208    0.241224
C       -4.179678    0.333445    0.285339
C       -3.713631    1.612048    0.173668
C       -1.496009    2.922464   -0.130234
C       -0.130834    1.092131   -0.140281
H       -3.662789   -1.786394    0.315042
H       -5.241150    0.143558    0.401705
H       -4.380415    2.467180    0.195395
H       -1.729429    3.974383   -0.179573
N       -0.204004    2.446700   -0.230583
N       -1.448493    0.719001    0.006953
C        0.936048    3.345593   -0.407198
H        0.654876    4.145873   -1.094841
H        1.229832    3.780089    0.552296
H        1.765528    2.785445   -0.830259
C       -0.819146   -2.923395    1.460902
H       -1.823912   -3.356845    1.491885
H       -0.083545   -3.732609    1.420865
H       -0.646589   -2.342380    2.370688
C       -1.065457   -2.908937   -1.443157
H       -0.331688   -3.715320   -1.538604
H       -2.060233   -3.344843   -1.306424
H       -1.051696   -2.317370   -2.362410
P       -0.595722   -1.846323   -0.014773
Pd       1.292839   -0.496289   -0.145236
C        3.265552    0.598180   -0.082111
C        3.609856   -0.738786   -0.312398
H        3.228687    1.244824   -0.956615
H        2.214838   -1.815875   -0.163707
H        4.055990   -1.326444    0.486296
H        3.816848   -1.084236   -1.321250
C        3.499319    1.258976    1.257357
H        3.462036    0.531877    2.074717
H        4.493779    1.725956    1.271555
H        2.768730    2.043633    1.469714

29
Pd-H-c_145, G=-1061.835475 a.u., freq(imag)=i339.21
C       -2.566635    1.204120    0.011650
C       -1.848485   -1.156914    0.087917
C       -3.174953   -1.509177    0.209720
C       -4.203326   -0.526835    0.238328
C       -3.924951    0.813229    0.139314
C       -1.883720    2.390445   -0.126830
C       -0.303709    0.739218   -0.130243
H       -3.423331   -2.561769    0.278881
H       -5.233990   -0.856042    0.336930
H       -4.700880    1.570198    0.153624
H       -2.240803    3.406692   -0.178024
N       -0.538165    2.074404   -0.213989
N       -1.567433    0.208715    0.001934
C        0.485652    3.096988   -0.369460
H        0.155883    3.829258   -1.111644
H        0.667943    3.608954    0.581070
H        1.402517    2.625653   -0.712888
S       -0.502659   -2.258195    0.020835
Pd       1.264402   -0.667117   -0.133214
C        3.077646    0.618585   -0.098247
C        3.533132   -0.686148   -0.335083
H        2.984235    1.264942   -0.968846
H        2.233168   -1.946160   -0.143392
H        4.047578   -1.228099    0.454026
H        3.761077   -1.012481   -1.345286
C        3.291980    1.299825    1.235899
H        3.318911    0.569455    2.050974
H        4.248026    1.844204    1.240240
H        2.503132    2.021858    1.465417

33
Pd-H-c_146, G=-1101.487720 a.u., freq(imag)=i53.11
C       -2.524355    1.431511    0.090501
C       -1.883616   -0.909271   -0.131295
C       -3.197472   -1.264584   -0.102934
C       -4.221553   -0.273021    0.056405
C       -3.893359    1.049497    0.147873
C       -1.828632    2.614942    0.122899
C       -0.263811    0.963212   -0.086501
H       -3.468054   -2.309436   -0.209476
H       -5.258538   -0.588183    0.089879
H       -4.649220    1.819603    0.256162
H       -2.180635    3.630855    0.207739
N       -0.490161    2.300881    0.014027
N       -1.532462    0.432900   -0.037374
C        0.552743    3.328927   -0.002809
H        0.076510    4.309853   -0.000159
H        1.185117    3.239855    0.882980
H        1.154374    3.232342   -0.908411
S       -0.531041   -2.057074   -0.367298
C       -0.502961   -2.939788    1.252775
H       -1.431142   -3.504229    1.357639
H        0.344408   -3.626867    1.204887
H       -0.374525   -2.237309    2.076137
Pd       1.297138   -0.527510   -0.298160
C        3.104640    0.833918    0.123416
C        3.431870    0.013674   -0.937548
H        2.706147    1.815550   -0.108145
H        2.202576   -1.810772   -0.422406
H        4.091574   -0.836594   -0.801810
H        3.255863    0.326545   -1.963679
C        3.587041    0.622727    1.533359
H        3.918268   -0.406071    1.700227
H        4.437414    1.290772    1.728064
H        2.813316    0.865786    2.269082

28
Pd-H-c_147, G=-1106.361584 a.u., freq(imag)=i58.23
C       -4.205309   -0.979587    0.180362
C       -2.945335   -1.580800    0.181470
C       -1.698941   -0.963711    0.081935
C       -4.558863    0.371447    0.086211
C       -1.374435    0.386768   -0.040687
C       -3.722455    1.478098   -0.031977
C       -2.325688    1.512657   -0.088610
H       -5.036067   -1.675250    0.267754
H       -2.933778   -2.662860    0.270179
H       -5.624453    0.581652    0.110008
H       -4.214246    2.446900   -0.088588
C       -0.206581    2.223863   -0.227733
H        0.684296    2.832724   -0.308379
C       -1.520158    2.663842   -0.208364
H       -1.865260    3.686599   -0.272496
N       -0.105746    0.865994   -0.130234
Cl      -0.325923   -2.100711    0.124500
Pd       1.586830   -0.516429   -0.116268
C        3.185480    1.026358   -0.063148
C        3.654366   -0.020351   -0.854636
H        2.688315    1.847950   -0.576516
H        2.630203   -1.653608   -0.030972
H        4.425023   -0.688251   -0.481916
H        3.503412   -0.017831   -1.930963
C        3.659900    1.302699    1.336528
H        4.097374    0.416600    1.804448
H        4.429073    2.087006    1.300811
H        2.850970    1.676538    1.971987

28
Pd-H-c_148, G=-1106.396685 a.u., freq(imag)=i65.06
C       -2.965626   -1.757753    0.164196
C       -1.731122   -1.156882    0.090703
C       -1.563922    0.248463   -0.006667
C       -2.762627    1.036096   -0.018391
C       -4.032468    0.407117    0.055146
C       -4.133159   -0.961403    0.143131
H       -3.042182   -2.837401    0.239059
C       -2.628285    2.443944   -0.102859
H       -4.922967    1.028221    0.041651
H       -5.103098   -1.443978    0.199637
C       -1.375908    3.006522   -0.166804
C       -0.253118    2.157635   -0.153714
H       -3.521812    3.061687   -0.113838
H       -1.233357    4.079528   -0.228976
H        0.738517    2.591532   -0.203941
N       -0.320136    0.832328   -0.082501
Cl      -0.303729   -2.210882    0.134695
Pd       1.472981   -0.526646   -0.116092
C        3.090611    1.010101   -0.080450
C        3.526567   -0.011736   -0.918649
H        2.589620    1.850898   -0.557746
H        2.536889   -1.637036   -0.057485
H        4.304500   -0.697148   -0.595209
H        3.332680    0.020442   -1.987643
C        3.612091    1.244113    1.310526
H        4.057645    0.342153    1.738805
H        4.385428    2.024072    1.273240
H        2.827174    1.604119    1.983353

28
Pd-H-c_149, G=-745.997411 a.u., freq(imag)=i78.61
C       -4.091418   -1.249843    0.202881
C       -2.798501   -1.773592    0.199875
C       -1.612657   -1.062133    0.092033
C       -4.524337    0.081332    0.107274
C       -1.373462    0.299912   -0.036131
C       -3.765773    1.242878   -0.017243
C       -2.372280    1.369871   -0.082132
H       -4.881398   -1.990518    0.295557
H       -2.686388   -2.850108    0.290376
H       -5.601058    0.222890    0.136254
H       -4.323998    2.175079   -0.072074
C       -0.283321    2.176006   -0.231352
H        0.580719    2.822564   -0.318271
C       -1.617844    2.556354   -0.208166
H       -2.006706    3.563115   -0.274513
N       -0.123206    0.824183   -0.130680
F       -0.476449   -1.837210    0.118662
Pd       1.536777   -0.589252   -0.094966
C        3.205590    0.826376   -0.074951
C        3.581052   -0.259561   -0.880499
H        2.752956    1.681710   -0.575356
H        2.537313   -1.757404    0.046245
H        4.337689   -0.957896   -0.535584
H        3.405419   -0.242514   -1.953218
C        3.755655    1.078030    1.300299
H        4.145032    0.167224    1.762924
H        4.578903    1.802364    1.220541
H        3.004049    1.520910    1.961041

28
Pd-H-c_150, G=-746.030060 a.u., freq(imag)=i80.61
C       -2.763539   -1.988026    0.202862
C       -1.599578   -1.279023    0.102839
C       -1.541315    0.126862   -0.003489
C       -2.788067    0.827018   -0.000974
C       -4.001810    0.096857    0.101195
C       -3.988743   -1.276835    0.199787
H       -2.735142   -3.069408    0.282960
C       -2.735368    2.239799   -0.102624
H       -4.941400    0.640734    0.100682
H       -4.918109   -1.830853    0.277770
C       -1.516404    2.872561   -0.195907
C       -0.339493    2.096823   -0.191321
H       -3.660879    2.808599   -0.105128
H       -1.441682    3.951449   -0.274018
H        0.626191    2.585867   -0.264809
N       -0.332495    0.772151   -0.101746
F       -0.398575   -1.961098    0.109076
Pd       1.428685   -0.602925   -0.110986
C        3.073601    0.846896   -0.055264
C        3.468537   -0.195417   -0.903466
H        2.606271    1.712179   -0.524509
H        2.462480   -1.739016   -0.015021
H        4.237885   -0.895031   -0.590004
H        3.281316   -0.144663   -1.973152
C        3.623525    1.058793    1.327346
H        4.035156    0.139853    1.753123
H        4.429907    1.803977    1.273903
H        2.865074    1.457827    2.008176

30
Pd-H-c_151, G=-702.090848 a.u., freq(imag)=i392.91
C       -2.459721    2.048131   -0.063480
C       -1.310701    1.134624   -0.067457
C       -3.720437    1.547340    0.038563
C       -1.651034   -0.275510    0.033021
C       -2.994659   -0.783355    0.139033
C       -4.016821    0.119984    0.139771
C       -2.832331   -2.228608    0.205320
H       -3.616385   -2.967977    0.290525
C       -1.490442   -2.459873    0.134558
H       -4.562039    2.233131    0.046234
H       -5.056653   -0.187612    0.211373
H       -0.954656   -3.398035    0.149799
N       -0.767769   -1.246903    0.025131
H       -2.310178    3.118245   -0.132715
C        0.469454    2.757427   -0.280124
H        1.143176    2.963089    0.558755
H        1.064893    2.812936   -1.198542
H       -0.303693    3.528126   -0.311422
N       -0.038409    1.403988   -0.145571
Pd       1.200731   -0.483570   -0.122369
C        3.220779    0.367696   -0.179454
C        3.417956   -0.995442   -0.441912
H        3.168792    1.033861   -1.040880
H        1.919327   -1.878631   -0.161839
H        3.853476   -1.635800    0.321758
H        3.510536   -1.350493   -1.464496
C        3.601388    0.996207    1.138436
H        3.574761    0.272762    1.958865
H        4.624491    1.390681    1.069010
H        2.953191    1.838594    1.397952

32
Pd-H-c_152, G=-741.017180 a.u., freq(imag)=i567.97
C       -3.973337   -1.048294    0.187519
C       -2.709088   -1.590823    0.164025
C       -1.423378   -0.949440    0.050990
C       -4.436919    0.293283    0.110808
C       -1.302871    0.484079   -0.048101
C       -3.683217    1.436755   -0.008756
C       -2.275409    1.535998   -0.080357
H       -4.770026   -1.785798    0.281494
H       -5.516318    0.418038    0.152548
H       -4.224959    2.380822   -0.053352
C       -0.190114    2.373155   -0.237061
H        0.683831    3.005506   -0.328339
C       -1.521827    2.740361   -0.203363
H       -1.925298    3.743197   -0.260529
N       -0.058159    1.014853   -0.141389
N       -0.278545   -1.630001    0.031408
C       -0.289161   -3.083194    0.127821
H       -0.733233   -3.433816    1.072184
H       -0.846993   -3.549389   -0.698692
H        0.736511   -3.447602    0.085772
H       -2.679541   -2.672010    0.241621
Pd       1.456168   -0.431444   -0.115367
C        3.178100    0.854114   -0.208075
C        3.705330   -0.453679   -0.313729
H        3.047691    1.408758   -1.136778
H        2.533545   -1.622960   -0.102726
H        4.259571   -0.871244    0.524250
H        3.994681   -0.840792   -1.286904
C        3.354311    1.688955    1.040639
H        3.436016    1.061195    1.934264
H        4.268750    2.296160    0.969651
H        2.514468    2.374764    1.188101

32
Pd-H-c_153, G=-741.034840 a.u., freq(imag)=i593.65
C       -2.712325   -1.784485    0.180913
C       -1.457138   -1.145505    0.063743
C       -1.482877    0.301081   -0.019938
C       -2.714088    1.031599   -0.002439
C       -3.938046    0.331679    0.112068
C       -3.907762   -1.050100    0.202313
H       -2.758738   -2.864700    0.252692
C       -2.622366    2.442401   -0.105537
H       -4.873924    0.881956    0.126666
H       -4.844577   -1.596195    0.291830
C       -1.393705    3.056871   -0.217467
C       -0.232315    2.262899   -0.220536
H       -3.536790    3.031047   -0.097212
H       -1.304922    4.135428   -0.301548
H        0.750694    2.712963   -0.305223
N       -0.279627    0.937454   -0.120845
N       -0.254147   -1.751164    0.020385
C       -0.220476   -3.197415    0.108590
H       -0.783355   -3.675859   -0.711173
H        0.812140   -3.543633    0.051995
H       -0.650233   -3.567542    1.055370
Pd       1.354164   -0.446514   -0.121314
C        3.048779    0.900722   -0.191525
C        3.609028   -0.385021   -0.365053
H        2.887628    1.490902   -1.093763
H        2.493954   -1.572023   -0.147292
H        4.203692   -0.817103    0.437495
H        3.879111   -0.725018   -1.361244
C        3.238202    1.681301    1.090054
H        3.352882    1.013530    1.950417
H        4.137525    2.311816    1.030012
H        2.390339    2.343886    1.293522

36
Pd-H-c_154, G=-780.679284 a.u., freq(imag)=i283.97
C       -4.041544   -0.861720    0.187898
C       -2.761223   -1.417778    0.165803
C       -1.513477   -0.790876    0.058078
C       -4.453764    0.474301    0.106074
C       -1.295521    0.584329   -0.051572
C       -3.664924    1.613143   -0.021464
C       -2.270766    1.688507   -0.093589
H       -4.846705   -1.586527    0.282063
H       -2.741821   -2.500314    0.243348
H       -5.527003    0.638978    0.145733
H       -4.191889    2.563748   -0.071289
N       -0.042109    1.100847   -0.147546
C       -0.166946    2.450809   -0.251901
H        0.712521    3.075024   -0.344998
N       -0.302038   -1.639129    0.053696
C       -0.196617   -2.415719    1.328111
H       -0.176523   -1.722902    2.171270
H       -1.035423   -3.111815    1.449003
H        0.734054   -2.983904    1.308707
C       -0.317023   -2.566615   -1.120490
H       -0.377555   -1.982032   -2.040202
H        0.611749   -3.138358   -1.119317
H       -1.163522   -3.262483   -1.075031
C       -1.494859    2.857825   -0.223525
H       -1.864359    3.871969   -0.289190
Pd       1.505202   -0.347541   -0.115554
C        3.200314    1.018034   -0.209929
C        3.763418   -0.255129   -0.387691
H        2.987873    1.593618   -1.110821
H        2.537445   -1.543422   -0.096290
H        4.333075   -0.710904    0.418124
H        3.983284   -0.623221   -1.385483
C        3.366982    1.806399    1.066178
H        3.531503    1.154422    1.929411
H        4.238512    2.468690    0.971913
H        2.500248    2.441226    1.273591

36
Pd-H-c_155, G=-780.718124 a.u., freq(imag)=i287.99
C       -2.774096   -1.591699    0.195431
C       -1.541452   -0.979955    0.075878
C       -1.470529    0.436161   -0.022546
C       -2.679330    1.200702   -0.006251
C       -3.924784    0.535132    0.119596
C       -3.968368   -0.836087    0.220288
H       -2.841813   -2.672308    0.269950
C       -2.574550    2.609849   -0.121307
H       -4.837512    1.123419    0.133408
H       -4.918943   -1.350563    0.316323
C       -1.336020    3.194722   -0.245039
C       -0.193193    2.369834   -0.245370
H       -3.478754    3.212069   -0.112583
H       -1.219167    4.268535   -0.339986
H        0.793144    2.810776   -0.337998
N       -0.245200    1.049094   -0.134472
N       -0.295750   -1.760915    0.037011
C       -0.137332   -2.563017    1.289732
H       -0.952080   -3.288642    1.399945
H        0.812100   -3.098374    1.246323
H       -0.134752   -1.891553    2.150028
C       -0.286689   -2.667181   -1.153521
H        0.661702   -3.205813   -1.178150
H       -1.109244   -3.390793   -1.103322
H       -0.387291   -2.070571   -2.061757
Pd       1.389862   -0.362586   -0.122448
C        3.054636    1.059253   -0.179757
C        3.653306   -0.184242   -0.422951
H        2.812908    1.666555   -1.052504
H        2.473657   -1.507078   -0.131503
H        4.253466   -0.656988    0.350426
H        3.856706   -0.507418   -1.439735
C        3.219167    1.790801    1.130298
H        3.423230    1.102733    1.956225
H        4.064799    2.487983    1.054768
H        2.336229    2.384100    1.388114

26
Pd-H-c_156, G=-682.676539 a.u., freq(imag)=i525.66
C       -2.361356    2.193981   -0.149980
C       -1.234438    1.244388   -0.122585
C       -3.630854    1.721246   -0.051114
C       -1.607362   -0.154808    0.014381
C       -2.953942   -0.632764    0.117137
C       -3.956533    0.291485    0.085850
C       -2.809337   -2.082273    0.235386
H       -3.602856   -2.810347    0.334488
C       -1.466649   -2.333220    0.196247
H       -4.464105    2.417085   -0.072175
H       -5.003773    0.010331    0.159610
H       -0.944584   -3.277355    0.254080
N       -0.729731   -1.134854    0.060252
H       -2.141959    3.251407   -0.250990
O       -0.032637    1.559015   -0.207472
Pd       1.258182   -0.358775   -0.110660
C        3.186301    0.618223   -0.275492
C        3.522585   -0.746972   -0.245521
H        3.112008    1.088583   -1.257316
H        2.110989   -1.673096   -0.053236
H        3.938781   -1.180568    0.661462
H        3.756626   -1.267402   -1.170559
C        3.378292    1.549086    0.891889
H        3.399835    1.016888    1.847624
H        4.335898    2.075680    0.774811
H        2.595745    2.314086    0.923398

28
Pd-H-c_157, G=-721.624250 a.u., freq(imag)=i453.04
C       -3.921111   -1.336002    0.214873
C       -2.634043   -1.822392    0.196202
C       -1.391223   -1.114468    0.075800
C       -4.428833   -0.011075    0.123547
C       -1.317549    0.307589   -0.044826
C       -3.726931    1.165754   -0.011510
C       -2.325468    1.329412   -0.089335
H       -4.690277   -2.100484    0.316812
H       -2.504465   -2.898366    0.281682
H       -5.512180    0.073757    0.165964
H       -4.313420    2.081996   -0.065278
C       -0.262435    2.217404   -0.262477
H        0.588524    2.879651   -0.364606
C       -1.609095    2.548844   -0.230359
H       -2.037117    3.540557   -0.300954
O       -0.300276   -1.796268    0.076483
N       -0.082964    0.871308   -0.149299
Pd       1.442867   -0.591760   -0.096704
C        3.158210    0.683617   -0.218551
C        3.672549   -0.628393   -0.301235
H        3.020991    1.221205   -1.156414
H        2.441125   -1.827215   -0.049360
H        4.210529   -1.045565    0.546646
H        3.943159   -1.045395   -1.266943
C        3.335514    1.542660    1.012470
H        3.429595    0.934260    1.917744
H        4.244893    2.153749    0.918432
H        2.492201    2.226090    1.150291

28
Pd-H-c_158, G=-721.642467 a.u., freq(imag)=i504.49
C       -2.620689   -2.028959    0.206362
C       -1.405088   -1.336873    0.088333
C       -1.486372    0.099692   -0.012184
C       -2.744093    0.783490   -0.002579
C       -3.935057    0.031246    0.117617
C       -3.849885   -1.348228    0.219597
H       -2.585813   -3.111132    0.284676
C       -2.703610    2.196106   -0.119735
H       -4.894184    0.540523    0.126478
H       -4.763757   -1.930866    0.311670
C       -1.496455    2.849912   -0.237418
C       -0.304367    2.096602   -0.234039
H       -3.637138    2.754082   -0.117647
H       -1.444504    3.929867   -0.332081
H        0.660639    2.584774   -0.324910
N       -0.300259    0.774869   -0.121814
O       -0.246673   -1.938376    0.065652
Pd       1.347995   -0.609825   -0.104495
C        3.025321    0.737128   -0.205804
C        3.584701   -0.549481   -0.357364
H        2.853066    1.309931   -1.117264
H        2.428138   -1.773884   -0.101816
H        4.168021   -0.977134    0.454909
H        3.841027   -0.916601   -1.347077
C        3.210074    1.543737    1.059601
H        3.345740    0.895626    1.931446
H        4.097059    2.188160    0.975351
H        2.352245    2.195295    1.256191

32
Pd-H-c_159, G=-761.262002 a.u., freq(imag)=i57.62
C       -4.062348   -0.960642    0.164886
C       -2.788795   -1.530710    0.152473
C       -1.545237   -0.895481    0.059115
C       -4.472297    0.376998    0.094374
C       -1.312080    0.487305   -0.045540
C       -3.677663    1.511994   -0.010974
C       -2.281271    1.581740   -0.073568
H       -4.870458   -1.683834    0.244102
H       -5.545328    0.542713    0.127001
H       -4.198469    2.466385   -0.050977
O       -0.384024   -1.638246    0.065110
N       -0.055740    0.995145   -0.133667
C       -0.179046    2.352827   -0.213252
H        0.700210    2.979227   -0.290396
C       -1.502157    2.757338   -0.181549
H       -1.874592    3.771295   -0.230180
C       -0.424957   -3.083394    0.196464
H       -0.955076   -3.520574   -0.653135
H        0.614782   -3.399668    0.191634
H       -0.897458   -3.358749    1.142431
H       -2.777892   -2.611143    0.224058
Pd       1.524260   -0.464652   -0.132418
C        3.166750    0.996990   -0.070902
C        3.628307   -0.104980   -0.794046
H        2.731869    1.816222   -0.641545
H        2.495976   -1.674457   -0.067050
H        4.356308   -0.780188   -0.355225
H        3.538509   -0.138819   -1.876502
C        3.596310    1.318021    1.334165
H        3.969513    0.435765    1.861480
H        4.404694    2.061735    1.295647
H        2.780736    1.759979    1.914796

32
Pd-H-c_160, G=-761.245224 a.u., freq(imag)=i65.56
C       -4.111991   -0.543770    0.085852
C       -2.782916   -1.067198    0.102247
C       -1.577952   -0.377364    0.044932
C       -4.458311    0.773060    0.014592
C       -1.183253    1.009094   -0.033130
C       -3.588329    1.908270   -0.059775
C       -2.223931    2.020771   -0.077958
H       -4.910836   -1.278672    0.136270
H       -5.520203    1.002032    0.011894
H       -4.112946    2.859682   -0.114201
O       -0.550476   -1.295711    0.093618
N        0.107571    1.288970   -0.057515
H       -1.858483    3.037751   -0.148375
C        0.520836    2.691687   -0.077395
H        1.602904    2.752494    0.026636
H        0.245855    3.184997   -1.019414
H        0.083350    3.259682    0.753298
C       -1.098674   -2.561117    0.178372
C       -2.444265   -2.469415    0.186865
H       -3.144253   -3.290972    0.247510
H       -0.389907   -3.372589    0.222950
Pd       1.479537   -0.442996   -0.111459
C        3.408675    0.615340   -0.119071
C        3.546195   -0.486594   -0.965651
H        3.127865    1.558450   -0.584099
H        2.221036   -1.798755   -0.038042
H        4.142432   -1.342387   -0.664192
H        3.344327   -0.399587   -2.030161
C        4.022982    0.705929    1.250739
H        4.230316   -0.280544    1.674414
H        4.972247    1.255032    1.178428
H        3.383992    1.261932    1.944143

32
Pd-H-c_161, G=-761.296550 a.u., freq(imag)=i62.19
C       -2.786648   -1.726946    0.144703
C       -1.568921   -1.086561    0.069102
C       -1.497018    0.334307   -0.013269
C       -2.716333    1.079102   -0.007764
C       -3.958854    0.397937    0.069766
C       -3.985807   -0.973657    0.142584
H       -2.847278   -2.806253    0.206839
C       -2.621262    2.490978   -0.080692
H       -4.878144    0.975136    0.070665
H       -4.931929   -1.501644    0.201659
C       -1.385490    3.091745   -0.150462
C       -0.235132    2.279802   -0.153360
H       -3.531200    3.084438   -0.079237
H       -1.278267    4.169385   -0.204983
H        0.745643    2.739121   -0.207798
N       -0.273086    0.953996   -0.092013
C       -0.351935   -3.192690    0.199836
H       -0.867407   -3.638274   -0.655110
H        0.693672   -3.489089    0.205706
H       -0.832697   -3.480509    1.138517
O       -0.353097   -1.750239    0.073995
Pd       1.414822   -0.473470   -0.135419
C        3.049974    1.006720   -0.075746
C        3.501360   -0.053730   -0.859998
H        2.594629    1.844037   -0.602591
H        2.422620   -1.644240   -0.102194
H        4.249659   -0.741007   -0.477073
H        3.368026   -0.047358   -1.938515
C        3.520818    1.277192    1.327264
H        3.919539    0.378704    1.806225
H        4.319541    2.031350    1.295398
H        2.719626    1.684575    1.952104

30
Pd-H-c_162, G=-988.702640 a.u., freq(imag)=i371.67
C       -2.834439    1.782533   -0.026769
C       -1.592191    1.043192   -0.025887
C       -4.031487    1.122542    0.044859
C       -1.703710   -0.393998    0.040407
C       -2.972677   -1.075058    0.121764
C       -4.116845   -0.317216    0.121947
C       -2.640524   -2.481808    0.174527
H       -3.329304   -3.312447    0.238686
C       -1.275770   -2.548079    0.121177
H       -4.955817    1.691327    0.046566
H       -5.099168   -0.778846    0.178751
H       -0.636101   -3.418791    0.134052
N       -0.701934   -1.268616    0.036067
H       -2.817002    2.865481   -0.081160
C        0.130136    3.415710   -0.221656
H       -0.785555    3.911703    0.109326
H        0.971042    3.780301    0.376441
H        0.321814    3.678056   -1.269457
P        0.026161    1.588000   -0.058624
Pd       1.278240   -0.527021   -0.114953
C        3.369066    0.217144   -0.210736
C        3.469258   -1.145915   -0.512865
H        3.336204    0.907958   -1.052751
H        1.875517   -1.983174   -0.260629
H        3.859474   -1.838679    0.229051
H        3.515949   -1.478375   -1.545900
C        3.806871    0.789163    1.115411
H        3.703865    0.064889    1.929138
H        4.866522    1.072686    1.050535
H        3.248524    1.691935    1.379018

36
Pd-H-c_163, G=-1067.327948 a.u., freq(imag)=i615.13
C        4.188913    0.536128    0.186021
C        2.947893    1.178553    0.161850
C        1.660279    0.636007    0.055775
C        4.497922   -0.827162    0.104871
C        1.336936   -0.721437   -0.049897
C        3.629340   -1.908289   -0.022570
C        2.233449   -1.894012   -0.094009
H        5.045856    1.199406    0.279412
H        3.004139    2.262021    0.236643
H        5.555903   -1.072392    0.144037
H        4.091794   -2.892043   -0.072723
N        0.045953   -1.158484   -0.144012
C        0.086997   -2.514623   -0.250241
H       -0.830573   -3.080737   -0.343433
C        0.355861    2.800693    1.553065
H        0.275739    2.167455    2.440884
H        1.307455    3.341248    1.577609
H       -0.462554    3.527206    1.574011
C        0.507998    2.936951   -1.351284
H        0.520045    2.390032   -2.298055
H       -0.305013    3.668969   -1.387207
H        1.456775    3.468765   -1.227310
C        1.384300   -3.009669   -0.224206
H        1.684589   -4.046375   -0.291644
P        0.181304    1.768419    0.036275
Pd      -1.578691    0.237272   -0.124645
C       -3.305593   -1.139833   -0.205796
C       -3.887238    0.136230   -0.343523
H       -3.121297   -1.697282   -1.124156
H       -2.772622    1.310908   -0.138339
H       -4.462985    0.549726    0.482396
H       -4.166662    0.495702   -1.330490
C       -3.436061   -1.947013    1.063725
H       -3.557838   -1.305266    1.942139
H       -4.319047   -2.597843    0.999139
H       -2.571122   -2.596042    1.232040

36
Pd-H-c_164, G=-1067.366148 a.u., freq(imag)=i622.87
C       -2.996746   -1.292301    0.208149
C       -1.710480   -0.794811    0.081367
C       -1.512389    0.614659   -0.020150
C       -2.651504    1.480885   -0.003298
C       -3.949896    0.923693    0.131572
C       -4.121348   -0.437268    0.238226
H       -3.158393   -2.364354    0.284707
C       -2.440877    2.876686   -0.127374
H       -4.805646    1.592694    0.146648
H       -5.115398   -0.860491    0.340790
C       -1.161428    3.360262   -0.262337
C       -0.089280    2.446403   -0.260491
H       -3.295741    3.547254   -0.117526
H       -0.958196    4.420286   -0.366456
H        0.926502    2.810365   -0.360485
N       -0.236986    1.131928   -0.138664
C       -0.511194   -3.023755   -1.393168
H       -0.555038   -2.459467   -2.328632
H        0.324482   -3.728101   -1.451723
H       -1.441708   -3.587085   -1.268196
P       -0.226311   -1.869937    0.014584
C       -0.314795   -2.943845    1.508566
H       -1.248770   -3.514377    1.539975
H        0.526237   -3.644005    1.494041
H       -0.238248   -2.328919    2.409345
Pd       1.455203   -0.260482   -0.131835
C        3.190850    1.128947   -0.171100
C        3.774234   -0.140832   -0.348232
H        3.007393    1.713158   -1.073334
H        2.674615   -1.302988   -0.165012
H        4.357119   -0.575390    0.462071
H        4.050366   -0.470203   -1.346797
C        3.321435    1.893417    1.124363
H        3.446197    1.221932    1.979810
H        4.202497    2.548663    1.081793
H        2.456478    2.535923    1.318733

26
Pd-H-c_165, G=-1005.655334 a.u., freq(imag)=i387.34
C        2.682604   -2.008647   -0.087954
C        1.471156   -1.194662   -0.081509
C        3.907447   -1.417316    0.007511
C        1.670042    0.216909    0.027340
C        2.961266    0.830847    0.126427
C        4.068871    0.026926    0.117808
C        2.687560    2.256381    0.216577
H        3.410895    3.055615    0.305417
C        1.321164    2.382923    0.167048
H        4.802796   -2.030651    0.002243
H        5.073379    0.435315    0.191282
H        0.719312    3.279223    0.205369
N        0.704320    1.135722    0.052273
H        2.582332   -3.085585   -0.169860
S       -0.072204   -1.830523   -0.192511
Pd      -1.269450    0.399877   -0.105531
C       -3.292636   -0.459618   -0.247177
C       -3.497402    0.921608   -0.372579
H       -3.231203   -1.036273   -1.170535
H       -1.960588    1.816799   -0.100306
H       -3.908389    1.486848    0.460731
H       -3.610719    1.371350   -1.354958
C       -3.644875   -1.228704    1.001521
H       -3.595286   -0.603895    1.898391
H       -4.673769   -1.603361    0.908159
H       -3.000216   -2.101295    1.142662

28
Pd-H-c_166, G=-1044.608194 a.u., freq(imag)=i614.02
C       -4.127569   -1.036627    0.202798
C       -2.874719   -1.620251    0.190015
C       -1.583963   -1.032384    0.076232
C       -4.520066    0.318224    0.104539
C       -1.361957    0.362873   -0.044290
C       -3.710637    1.426697   -0.031548
C       -2.304452    1.466656   -0.099852
H       -4.951863   -1.740934    0.303271
H       -2.862085   -2.703708    0.278864
H       -5.591433    0.501341    0.139519
H       -4.210366    2.392291   -0.094096
C       -0.192341    2.209941   -0.263690
H        0.700557    2.813679   -0.363288
C       -1.512185    2.632368   -0.242015
H       -1.874251    3.649241   -0.319516
N       -0.096349    0.856896   -0.143024
S       -0.226279   -2.116499    0.085774
Pd       1.521460   -0.495169   -0.107768
C        3.199229    0.885941   -0.204813
C        3.782381   -0.396562   -0.314907
H        3.034045    1.433510   -1.132213
H        2.679728   -1.606530   -0.093306
H        4.361827   -0.787671    0.518976
H        4.080201   -0.769160   -1.291284
C        3.338935    1.721283    1.047498
H        3.450879    1.092737    1.937164
H        4.224163    2.370660    0.979376
H        2.470404    2.369093    1.202837

28
Pd-H-c_167, G=-1044.632533 a.u., freq(imag)=i635.55
C       -2.899863   -1.784698    0.210533
C       -1.628314   -1.225288    0.087622
C       -1.540757    0.201527   -0.017117
C       -2.732876    1.001392   -0.009570
C       -3.997249    0.377281    0.117613
C       -4.065618   -0.996378    0.227348
H       -2.984294   -2.864323    0.291997
C       -2.590858    2.404658   -0.136571
H       -4.893507    0.991071    0.124241
H       -5.031198   -1.485754    0.325175
C       -1.340109    2.962244   -0.263495
C       -0.217930    2.111428   -0.253433
H       -3.482375    3.027273   -0.134991
H       -1.199002    4.033014   -0.367929
H        0.779913    2.524130   -0.347459
N       -0.304018    0.792398   -0.130359
S       -0.200001   -2.247539    0.053927
Pd       1.408234   -0.513393   -0.118722
C        3.079100    0.904141   -0.174507
C        3.675422   -0.366252   -0.338350
H        2.905650    1.484843   -1.080608
H        2.611390   -1.572867   -0.136935
H        4.275363   -0.776804    0.471793
H        3.966560   -0.697719   -1.331614
C        3.224756    1.688485    1.109693
H        3.347659    1.023064    1.970620
H        4.104313    2.347534    1.064455
H        2.354669    2.325235    1.303551

32
Pd-H-c_168, G=-1084.258268 a.u., freq(imag)=i330.11
C       -4.171281   -0.813326   -0.015621
C       -2.915432   -1.415718   -0.116936
C       -1.648369   -0.820309   -0.131444
C       -4.517221    0.540943    0.067702
C       -1.346606    0.543421   -0.078727
C       -3.677402    1.651578    0.066455
C       -2.281508    1.682879   -0.002507
H       -5.008799   -1.506837   -0.016783
H       -2.929540   -2.498720   -0.207822
H       -5.581371    0.751302    0.130930
H       -4.165013    2.622371    0.127203
C       -0.153397    2.380456   -0.061256
H        0.747254    2.980110   -0.078305
C       -1.464290    2.830816    0.003706
H       -1.796435    3.858786    0.052163
N       -0.072287    1.021122   -0.105976
S       -0.239818   -1.951383   -0.327934
C       -0.270428   -2.857009    1.275255
H        0.580201   -3.541563    1.247860
H       -0.169997   -2.165815    2.112497
H       -1.195942   -3.431054    1.349940
Pd       1.564433   -0.359869   -0.233133
C        3.210257    1.098704   -0.133489
C        3.835921   -0.105622   -0.482249
H        2.953243    1.774405   -0.949336
H        2.680705   -1.471609   -0.339505
H        4.436377   -0.635437    0.253177
H        4.054299   -0.329873   -1.522347
C        3.337267    1.711937    1.238986
H        3.550506    0.958517    2.003265
H        4.164160    2.435365    1.237621
H        2.434455    2.255816    1.533092

32
Pd-H-c_169, G=-1084.295605 a.u., freq(imag)=i333.47
C       -2.948896   -1.576681   -0.178975
C       -1.687877   -1.011577   -0.140127
C       -1.530536    0.401241   -0.055741
C       -2.710257    1.210423    0.011076
C       -3.989047    0.594875   -0.005923
C       -4.107767   -0.772366   -0.099890
H       -3.052954   -2.653365   -0.277210
C       -2.553844    2.616724    0.085665
H       -4.871891    1.225367    0.046447
H       -5.085895   -1.241343   -0.125072
C       -1.291602    3.161273    0.086690
C       -0.182476    2.296537    0.015072
H       -3.436687    3.247814    0.137272
H       -1.130801    4.232346    0.137914
H        0.819205    2.709858    0.011295
N       -0.277701    0.973018   -0.050906
S       -0.247396   -2.082412   -0.261072
C       -0.193235   -2.825789    1.425010
H       -1.085935   -3.438126    1.566848
H        0.694498   -3.461603    1.453418
H       -0.128461   -2.052178    2.190697
Pd       1.440330   -0.382144   -0.249295
C        3.085263    1.099608   -0.187297
C        3.702845   -0.078383   -0.621936
H        2.772893    1.803010   -0.959684
H        2.580414   -1.453012   -0.429769
H        4.356902   -0.627535    0.051228
H        3.850598   -0.263631   -1.682086
C        3.290176    1.654854    1.200568
H        3.563244    0.871726    1.914218
H        4.103988    2.392617    1.181065
H        2.401478    2.169707    1.579342

26
Pd-H-c_170, G=-1067.891353 a.u., freq(imag)=i161.73
C       -3.213193   -1.299471    0.200956
C       -1.881941   -0.946638    0.098000
C       -1.474084    0.375120   -0.044888
C       -2.455820    1.416222   -0.092056
C       -3.816031    1.069128    0.012005
C       -4.178311   -0.266093    0.156089
H       -4.584078    1.837948   -0.020642
H       -5.227673   -0.535727    0.236070
C       -0.369929    2.242021   -0.281681
H        0.495136    2.884201   -0.396561
N       -0.208448    0.880054   -0.157620
C       -1.699811    2.619939   -0.247304
H       -2.084114    3.628343   -0.327791
H       -3.511637   -2.336495    0.310990
Cl      -0.567278   -2.175309    0.135982
Pd       1.343403   -0.542503   -0.101163
C        2.883431    0.968905   -0.196015
C        3.534797   -0.251206   -0.440640
H        2.574228    1.552310   -1.061805
H        2.404434   -1.712707   -0.041583
H        4.174279   -0.683142    0.324023
H        3.731107   -0.576562   -1.457820
C        3.025097    1.726066    1.100904
H        3.293518    1.062916    1.929084
H        3.816130    2.482843    0.998315
H        2.099762    2.247139    1.360652

26
Pd-H-c_171, G=-707.517946 a.u., freq(imag)=i39.49
C       -3.057551   -1.547819    0.200188
C       -1.765968   -1.087310    0.112064
C       -1.460339    0.256675   -0.032271
C       -2.504031    1.225495   -0.092272
C       -3.838621    0.773859   -0.006750
C       -4.097798   -0.585103    0.133968
H       -4.664250    1.479855   -0.047818
H       -5.125178   -0.932120    0.198795
C       -0.466412    2.186010   -0.236939
H        0.358317    2.884287   -0.323718
N       -0.222208    0.837343   -0.116973
C       -1.820716    2.476259   -0.227739
H       -2.264615    3.460039   -0.306885
H       -3.266736   -2.605753    0.315234
F       -0.662772   -1.955205    0.172455
Pd       1.271036   -0.642935   -0.045878
C        2.821259    0.844594   -0.240026
C        3.359895   -0.373391   -0.682058
H        2.391454    1.504786   -0.990867
H        2.223129   -1.881273    0.116637
H        4.087629   -0.897579   -0.070773
H        3.353610   -0.632468   -1.736933
C        3.182356    1.486687    1.073721
H        3.549680    0.754207    1.798713
H        3.973331    2.232137    0.907196
H        2.323943    2.008577    1.506174

34
Pd-H-c_172, G=-742.193759 a.u., freq(imag)=i609.85
C        2.525608    1.865583    0.087673
C        1.435189    1.002966    0.042054
C        1.672310   -0.364776   -0.052605
C        2.983799   -0.923881   -0.102296
C        4.074677   -0.034889   -0.053268
C        3.835697    1.334151    0.041848
H        2.389564    2.941572    0.158572
H        5.096919   -0.404932   -0.087201
H        4.676586    2.021798    0.082109
C        1.399528   -2.528835   -0.188954
H        0.855675   -3.464103   -0.243387
C       -0.286078    2.195466    1.290481
H       -1.349971    2.449611    1.306293
H       -0.045324    1.589150    2.165738
H        0.298128    3.125019    1.329660
N        0.717068   -1.338952   -0.109002
N        0.017554    1.417581    0.064640
C       -0.289527    2.226351   -1.140287
H       -1.346444    2.504034   -1.137524
H        0.315911    3.142522   -1.165983
H       -0.073329    1.633576   -2.031016
C        2.772758   -2.336537   -0.191994
H        3.526153   -3.111225   -0.253384
Pd      -1.176699   -0.542117    0.082702
C       -3.222490    0.186490    0.300303
C       -3.303061   -1.210636    0.493468
H       -3.188982    0.803151    1.198452
H       -1.891079   -1.960969    0.134860
H       -3.790170   -1.822368   -0.263975
H       -3.348709   -1.615597    1.500986
C       -3.804396    0.840591   -0.931852
H       -3.712161    0.194372   -1.811304
H       -4.872832    1.055242   -0.783465
H       -3.318199    1.793859   -1.160603

28
Pd-H-c_173, G=-721.624250 a.u., freq(imag)=i453.03
C       -3.921110   -1.335999    0.214886
C       -2.634042   -1.822391    0.196213
C       -1.391222   -1.114470    0.075801
C       -4.428831   -0.011072    0.123555
C       -1.317546    0.307587   -0.044823
C       -3.726927    1.165755   -0.011512
C       -2.325464    1.329411   -0.089340
H       -4.690276   -2.100480    0.316832
H       -2.504466   -2.898366    0.281695
H       -5.512177    0.073762    0.165974
H       -4.313415    2.081998   -0.065284
C       -0.262430    2.217399   -0.262489
H        0.588530    2.879645   -0.364619
C       -1.609089    2.548841   -0.230373
H       -2.037111    3.540554   -0.300973
O       -0.300277   -1.796272    0.076476
N       -0.082961    0.871305   -0.149300
Pd       1.442870   -0.591762   -0.096713
C        3.158201    0.683628   -0.218532
C        3.672553   -0.628374   -0.301232
H        3.020981    1.221229   -1.156387
H        2.441132   -1.827214   -0.049372
H        4.210529   -1.045558    0.546646
H        3.943170   -1.045360   -1.266946
C        3.335484    1.542655    1.012504
H        3.429544    0.934243    1.917773
H        4.244866    2.153742    0.918492
H        2.492170    2.226085    1.150316

30
Pd-H-c_174, G=-722.776889 a.u., freq(imag)=i260.72
C       -3.058571   -1.236080    0.159486
C       -1.733946   -0.848462    0.058680
C       -1.410286    0.503496   -0.050245
C       -2.405694    1.517643   -0.066625
C       -3.757849    1.120773    0.034526
C       -4.060885   -0.229233    0.144890
H       -4.556599    1.858385    0.027251
H       -5.099084   -0.541054    0.223162
C       -0.331133    2.391004   -0.235659
H        0.522776    3.051557   -0.333470
N       -0.150495    1.031035   -0.149866
O       -0.611614   -1.694065    0.048536
C       -1.671932    2.740333   -0.189004
H       -2.073316    3.744217   -0.240294
C       -0.824836   -3.096000    0.212472
H        0.158766   -3.563204    0.190439
H       -1.315464   -3.296135    1.171659
H       -1.441971   -3.482893   -0.606102
H       -3.345359   -2.278373    0.245715
Pd       1.284612   -0.489315   -0.112128
C        2.931661    0.864333   -0.207542
C        3.485767   -0.417286   -0.407212
H        2.707403    1.453930   -1.095187
H        2.262819   -1.742660   -0.066421
H        4.076651   -0.873192    0.382566
H        3.697930   -0.771327   -1.411592
C        3.123598    1.643859    1.070706
H        3.304523    0.983018    1.924309
H        3.989962    2.313054    0.966976
H        2.249808    2.262176    1.292789

30
Pd-H-c_175, G=-722.756396 a.u., freq(imag)=i293.07
C        3.050450   -0.642351   -0.063935
C        1.727371   -0.223748   -0.044323
C        1.232035    1.089862    0.033460
C        2.276538    2.046276    0.121022
C        3.632476    1.663445    0.112162
C        4.058812    0.340264    0.020743
H        2.032044    3.100525    0.190352
H        4.380035    2.450767    0.180889
H        5.112350    0.080873    0.019237
C       -0.558872    2.667615    0.066269
H       -1.647048    2.721934   -0.019246
H       -0.276519    3.157184    1.015637
H       -0.138879    3.282228   -0.748230
C        1.679799   -2.437633   -0.203222
H        1.155152   -3.377235   -0.274815
N       -0.117169    1.292507   -0.009837
O        0.871434   -1.312292   -0.125871
C        2.987394   -2.088750   -0.167960
H        3.820514   -2.777519   -0.209915
Pd      -1.223740   -0.505241    0.032176
C       -3.135203    0.385503    0.339689
C       -3.272911   -0.960807    0.740588
H       -2.927263    1.117773    1.117953
H       -1.912597   -1.929052   -0.103847
H       -3.881895   -1.637349    0.147692
H       -3.147864   -1.242447    1.782232
C       -3.774828    0.919141   -0.918664
H       -3.918588    0.129818   -1.663158
H       -4.758169    1.351463   -0.683380
H       -3.168898    1.710023   -1.370645

34
Pd-H-c_176, G=-1028.839949 a.u., freq(imag)=i533.37
C        2.769893    1.721988   -0.019429
C        1.610243    0.942231    0.010895
C        1.747970   -0.452666   -0.044048
C        3.021032   -1.099520   -0.128579
C        4.166590   -0.286103   -0.156647
C        4.033019    1.102587   -0.102155
H        2.710193    2.807549    0.020791
H        5.157859   -0.729875   -0.220824
H        4.923824    1.725221   -0.124064
C        1.349331   -2.607190   -0.099771
H        0.748562   -3.507940   -0.101917
C       -0.271356    2.530766    1.620418
H       -1.290770    2.922203    1.705582
H       -0.053814    1.925090    2.504494
H        0.430845    3.370630    1.585147
N        0.736563   -1.376367   -0.027886
C       -0.383107    2.681176   -1.260345
H       -1.393442    3.100768   -1.211169
H        0.342499    3.499656   -1.203506
H       -0.262321    2.168284   -2.218525
C        2.727607   -2.498902   -0.163158
H        3.432589   -3.317662   -0.226662
P       -0.118386    1.470031    0.112408
Pd      -1.218484   -0.680885    0.105965
C       -3.292518    0.007033    0.205485
C       -3.351559   -1.389861    0.389309
H       -3.339266    0.622746    1.102468
H       -1.807136   -2.179768    0.149551
H       -3.742805   -2.016879   -0.408327
H       -3.449900   -1.803294    1.388764
C       -3.786882    0.655511   -1.069538
H       -3.603666    0.017792   -1.940685
H       -4.869859    0.837610   -1.009126
H       -3.304827    1.620392   -1.251918

28
Pd-H-c_177, G=-1044.608194 a.u., freq(imag)=i614.02
C       -4.127569   -1.036626    0.202798
C       -2.874719   -1.620251    0.190016
C       -1.583963   -1.032384    0.076232
C       -4.520065    0.318225    0.104539
C       -1.361956    0.362872   -0.044290
C       -3.710636    1.426698   -0.031549
C       -2.304451    1.466656   -0.099852
H       -4.951863   -1.740933    0.303272
H       -2.862085   -2.703707    0.278865
H       -5.591432    0.501342    0.139518
H       -4.210364    2.392292   -0.094098
C       -0.192339    2.209940   -0.263689
H        0.700560    2.813678   -0.363286
C       -1.512183    2.632368   -0.242015
H       -1.874248    3.649240   -0.319517
N       -0.096348    0.856895   -0.143023
S       -0.226279   -2.116500    0.085774
Pd       1.521460   -0.495170   -0.107768
C        3.199227    0.885943   -0.204813
C        3.782382   -0.396559   -0.314905
H        3.034044    1.433510   -1.132214
H        2.679729   -1.606531   -0.093308
H        4.361825   -0.787667    0.518981
H        4.080207   -0.769157   -1.291280
C        3.338926    1.721286    1.047498
H        3.450858    1.092742    1.937166
H        4.224159    2.370657    0.979383
H        2.470399    2.369102    1.202826

30
Pd-H-c_178, G=-1045.780498 a.u., freq(imag)=i545.55
C       -3.197766   -1.114225   -0.165316
C       -1.845382   -0.783742   -0.150587
C       -1.464107    0.558922   -0.062706
C       -2.433910    1.607323    0.025474
C       -3.794907    1.253891    0.027699
C       -4.161225   -0.088162   -0.065536
H       -4.564183    2.020042    0.093815
H       -5.214148   -0.357172   -0.071769
C       -0.338379    2.428267    0.026601
H        0.535580    3.068804    0.034672
N       -0.193463    1.062233   -0.059284
C       -1.666800    2.812878    0.085019
H       -2.039661    3.826529    0.154487
H       -3.512062   -2.150405   -0.256483
S       -0.514789   -1.982852   -0.290373
C       -0.487667   -2.710544    1.400824
H        0.361929   -3.396174    1.449748
H       -0.382066   -1.923996    2.149242
H       -1.416604   -3.262490    1.560007
Pd       1.331177   -0.364791   -0.252197
C        2.976703    1.028762   -0.179397
C        3.572779   -0.207713   -0.511264
H        2.753554    1.708234   -1.000781
H        2.453756   -1.501956   -0.411586
H        4.182969   -0.719275    0.229620
H        3.822576   -0.427716   -1.545329
C        3.140960    1.662183    1.182276
H        3.327102    0.910054    1.956056
H        3.993490    2.356689    1.173483
H        2.252686    2.232176    1.468286

34
Pd-H-c_179, G=-762.440810 a.u., freq(imag)=i157.49
C        3.026919   -0.857192   -0.162464
C        1.733022   -0.341953   -0.039296
C        1.405245    1.001600    0.037590
C        2.485850    1.887851   -0.010610
C        3.803861    1.411192   -0.133319
C        4.094787    0.049917   -0.210715
H        2.318093    2.958578    0.047408
H        4.614830    2.131567   -0.168224
H        5.119530   -0.293679   -0.306334
C       -0.390729    2.324994   -0.923172
H       -1.444151    2.589893   -0.811123
H        0.201485    3.247250   -0.895217
H       -0.238993    1.833515   -1.886263
C        1.546540   -2.558970   -0.118993
H        0.953810   -3.459690   -0.110343
N       -0.002260    1.395221    0.173913
C       -0.218265    2.049252    1.498527
H        0.376175    2.966603    1.588845
H       -1.274756    2.306871    1.606488
H        0.068749    1.359674    2.294774
O        0.813597   -1.369074   -0.009549
C        2.866920   -2.297612   -0.210929
H        3.648707   -3.038671   -0.303341
Pd      -1.239280   -0.565157    0.126863
C       -3.239557    0.333558    0.031851
C       -3.401348   -0.889890    0.693197
H       -3.107952    1.219387    0.652691
H       -1.920997   -1.959213    0.120112
H       -3.907901   -1.712870    0.195913
H       -3.352837   -0.950476    1.777100
C       -3.710999    0.565665   -1.378865
H       -3.782591   -0.367313   -1.945083
H       -4.709550    1.023674   -1.348189
H       -3.061202    1.257699   -1.922705

28
Pd-H-c_180, G=-741.853029 a.u., freq(imag)=i441.45
C       -3.899452   -1.498223    0.218867
C       -2.583820   -1.887549    0.193932
C       -1.385932   -1.095950    0.073570
C       -4.503931   -0.206339    0.135157
C       -1.463730    0.331053   -0.040395
C       -3.899259    1.015862    0.004804
C       -2.499652    1.263555   -0.076004
H       -4.610426   -2.315069    0.319187
H       -2.372685   -2.950520    0.273965
H       -5.589443   -0.203304    0.181594
H       -4.540378    1.891964   -0.042842
C       -0.532204    2.336264   -0.253130
H        0.326304    2.982916   -0.348667
C       -1.866372    2.552160   -0.214284
H       -2.365113    3.509301   -0.276643
O       -0.259071   -1.681306    0.069842
O       -0.258715    0.992273   -0.147953
Pd       1.533891   -0.555736   -0.104038
C        3.341256    0.655178   -0.214514
C        3.815459   -0.660883   -0.315171
H        3.194720    1.199107   -1.149312
H        2.499963   -1.766427   -0.088603
H        4.306704   -1.125858    0.536953
H        4.048713   -1.083965   -1.288451
C        3.488244    1.490385    1.030194
H        3.590691    0.876243    1.929486
H        4.388030    2.115039    0.940085
H        2.642562    2.173632    1.165703

26
Pd-H-c_181, G=-703.367774 a.u., freq(imag)=i662.90
C       -0.849701    2.318279   -0.269083
C       -2.199776    2.396618   -0.202092
C       -2.707689    1.046151   -0.044900
C       -1.576209    0.236188   -0.029756
C       -3.963821    0.424717    0.082594
C       -1.518546   -1.159353    0.099407
C       -2.797444   -1.745871    0.224788
C       -3.968511   -0.965327    0.214624
H       -4.886644    0.995689    0.078395
H       -0.067046    3.051683   -0.386961
H       -2.776317    3.310308   -0.259665
H       -4.922845   -1.477395    0.315010
O       -0.421980    1.002238   -0.166134
O       -0.374011   -1.813946    0.099795
H       -2.857756   -2.825109    0.330213
Pd       1.263254   -0.531274   -0.099613
C        3.030254    0.684247   -0.244417
C        3.525528   -0.641457   -0.275871
H        2.920749    1.191791   -1.203508
H        2.353848   -1.680512   -0.069029
H        4.052164   -1.030038    0.594143
H        3.829568   -1.075562   -1.225015
C        3.181266    1.576289    0.963867
H        3.242783    0.995693    1.889963
H        4.096741    2.179718    0.880617
H        2.340917    2.273113    1.053762

26
Pd-H-c_182, G=-1088.128756 a.u., freq(imag)=i130.02
C        1.370721    2.389684    0.191625
C        2.709674    2.248266    0.242903
C        3.000566    0.831342    0.142658
C        1.754858    0.203405    0.033452
C        4.155553    0.035386    0.134258
C        1.607485   -1.167307   -0.080798
C        2.748667   -1.959287   -0.089198
C        4.011100   -1.345635    0.018217
H        5.140461    0.482847    0.216270
H        0.697703    3.231124    0.228381
H        3.423739    3.054110    0.341557
H        4.893061   -1.977639    0.009587
O        0.741457    1.138237    0.060988
H        2.665046   -3.036910   -0.177815
Cl      -0.019297   -1.859489   -0.208518
Pd      -1.356824    0.411022   -0.132173
C       -3.344928   -0.557774   -0.139641
C       -3.551592    0.737702   -0.622335
H       -3.174879   -1.341343   -0.879705
H       -2.028105    1.791848   -0.073651
H       -4.042409    1.478200    0.004763
H       -3.541339    0.941852   -1.689463
C       -3.737033   -1.012776    1.236914
H       -3.838360   -0.179303    1.937335
H       -4.708088   -1.524137    1.168544
H       -3.026961   -1.740290    1.642726

26
Pd-H-c_183, G=-727.760547 a.u., freq(imag)=i41.47
C       -1.524587   -2.323085    0.232605
C       -2.840644   -2.030492    0.270049
C       -2.975668   -0.592030    0.129444
C       -1.668022   -0.118461    0.013610
C       -4.024815    0.341335    0.087605
C       -1.362543    1.218294   -0.138056
C       -2.380995    2.149107   -0.181677
C       -3.710756    1.690846   -0.066792
H       -5.058285    0.023154    0.173011
H       -0.950301   -3.233404    0.296356
H       -3.638281   -2.751415    0.384795
H       -4.510607    2.423049   -0.101296
O       -0.758754   -1.152795    0.072938
H       -2.154666    3.202840   -0.301777
F       -0.026597    1.564433   -0.241706
Pd       1.336122   -0.427117   -0.119346
C        3.202384    0.753923   -0.225117
C        3.596426   -0.572930   -0.386246
H        3.007605    1.330680   -1.131667
H        2.056470   -1.765867   -0.018065
H        4.055481   -1.111594    0.439181
H        3.740164   -0.990559   -1.378819
C        3.362544    1.543155    1.040904
H        3.515184    0.905672    1.915872
H        4.240202    2.196762    0.932075
H        2.504868    2.202565    1.214143

30
Pd-H-c_184, G=-743.024406 a.u., freq(imag)=i142.68
C       -1.510570   -2.470871    0.172669
C       -2.834458   -2.215016    0.213360
C       -3.004764   -0.776803    0.126242
C       -1.713793   -0.260845    0.036101
C       -4.082457    0.124807    0.114208
C       -1.402602    1.087946   -0.063980
C       -2.474549    1.975838   -0.075696
C       -3.794116    1.481683    0.012953
H       -5.107646   -0.222747    0.181257
H       -0.913241   -3.367873    0.206302
H       -3.614136   -2.959444    0.296456
H       -4.608172    2.199236    0.000775
O       -0.779601   -1.277731    0.062411
O       -0.051833    1.404317   -0.139737
H       -2.314846    3.044642   -0.152418
C        0.288931    2.801045   -0.240127
H       -0.132432    3.225067   -1.155990
H       -0.078849    3.340718    0.637137
H        1.375943    2.850190   -0.275132
Pd       1.285546   -0.505707   -0.123192
C        3.248607    0.472197   -0.149777
C        3.484976   -0.824140   -0.616150
H        3.074198    1.240942   -0.904432
H        1.987376   -1.869429   -0.083931
H        3.989320   -1.547586    0.019994
H        3.480773   -1.042240   -1.680425
C        3.643384    0.951743    1.219692
H        3.757800    0.127139    1.928597
H        4.606492    1.476360    1.145603
H        2.922265    1.669350    1.624668

32
Pd-H-c_185, G=-1047.855290 a.u., freq(imag)=i664.47
C       -4.139584    0.917836    0.258890
C       -2.882592    1.450520    0.097434
C       -1.613923    0.818091   -0.132648
C       -4.594921   -0.436547    0.239758
C       -1.510706   -0.605612   -0.089809
C       -3.849306   -1.576339    0.121095
C       -2.429820   -1.655165    0.001302
H       -4.927147    1.652413    0.410439
H       -2.846171    2.534895    0.133267
H       -5.668555   -0.567048    0.344447
H       -4.374785   -2.527395    0.142505
C       -0.363753   -2.524921   -0.113276
H        0.560560   -3.079072   -0.157147
C       -1.664556   -2.875491   -0.025699
H       -2.059872   -3.880518    0.021999
O       -0.239547   -1.153445   -0.151028
P       -0.171561    1.728723   -0.575819
C       -0.444966    3.490210   -0.062358
H        0.494110    4.020422   -0.244337
H       -1.218616    3.971094   -0.668741
H       -0.695895    3.583682    0.998894
Pd       1.613671    0.309975    0.070216
C        3.393055   -0.947340    0.525531
C        3.863455    0.368349    0.716065
H        3.065817   -1.488737    1.414103
H        2.763377    1.379043    0.334957
H        4.548775    0.794047   -0.015977
H        3.961691    0.754376    1.728209
C        3.751585   -1.773686   -0.680526
H        3.987359   -1.151985   -1.549691
H        4.635775   -2.387761   -0.455971
H        2.950738   -2.469027   -0.955941

34
Pd-H-c_186, G=-1049.098766 a.u., freq(imag)=i654.81
C        2.507357   -1.805407   -0.053244
C        1.551216   -0.782869   -0.041147
C        1.828009    0.576875    0.064293
C        3.188685    0.903919    0.167943
C        4.179754   -0.092085    0.162300
C        3.858440   -1.444992    0.052421
H        3.490037    1.944074    0.253663
H        5.221014    0.203071    0.244626
H        4.638585   -2.199632    0.048196
C        0.740796    2.913792   -1.330700
H       -0.051743    3.668206   -1.356062
H        1.705191    3.415790   -1.202621
H        0.740532    2.375349   -2.282243
C        0.458215   -2.710433   -0.241975
H       -0.450981   -3.281340   -0.344168
C        0.581860    2.760465    1.571790
H        1.550561    3.269553    1.602253
H       -0.214147    3.511357    1.590572
H        0.482950    2.125066    2.455981
O        0.282157   -1.326668   -0.154443
C        1.764926   -3.041579   -0.184794
H        2.165312   -4.044684   -0.232879
P        0.416036    1.737365    0.049034
Pd      -1.422308    0.232720   -0.129310
C       -3.238845   -1.028313   -0.232278
C       -3.754941    0.282446   -0.326530
H       -3.084063   -1.566430   -1.168499
H       -2.616819    1.295948   -0.158811
H       -4.295883    0.697214    0.523334
H       -4.051400    0.666025   -1.300377
C       -3.351405   -1.859382    1.018472
H       -3.438240   -1.240374    1.916887
H       -4.249067   -2.491279    0.958560
H       -2.497894   -2.534797    1.140549

28
Pd-H-c_187, G=-1064.830068 a.u., freq(imag)=i590.60
C       -4.133004   -1.172832    0.199990
C       -2.854615   -1.685001    0.185033
C       -1.581891   -1.035513    0.073586
C       -4.603121    0.166782    0.108207
C       -1.499237    0.377533   -0.041479
C       -3.865010    1.315449   -0.020337
C       -2.449603    1.411370   -0.088006
H       -4.916604   -1.920429    0.296885
H       -2.781671   -2.765911    0.270077
H       -5.682471    0.286252    0.144583
H       -4.405392    2.256570   -0.076973
C       -0.400192    2.308002   -0.250441
H        0.512490    2.876135   -0.339797
C       -1.709324    2.638608   -0.223304
H       -2.125393    3.634017   -0.291667
O       -0.244714    0.946030   -0.140289
S       -0.196521   -2.044531    0.086595
Pd       1.597521   -0.469413   -0.110194
C        3.364249    0.852256   -0.209572
C        3.915347   -0.435846   -0.324678
H        3.188088    1.396484   -1.138761
H        2.746984   -1.541916   -0.128060
H        4.455694   -0.863389    0.518307
H        4.188332   -0.819351   -1.304610
C        3.468193    1.674503    1.048455
H        3.582858    1.049294    1.938969
H        4.345414    2.333599    0.982621
H        2.597015    2.324009    1.189444

26
Pd-H-c_188, G=-1026.361845 a.u., freq(imag)=i176.09
C       -1.488309   -2.363347    0.186685
C       -2.821290   -2.142775    0.224607
C       -3.023440   -0.710919    0.121115
C       -1.744806   -0.156890    0.024834
C       -4.123505    0.161775    0.097882
C       -1.424499    1.192153   -0.091264
C       -2.549185    2.035440   -0.111286
C       -3.856758    1.525707   -0.019012
H       -5.141318   -0.209115    0.167136
H       -0.871150   -3.246513    0.230171
H       -3.582144   -2.906027    0.315596
H       -4.686727    2.227248   -0.040180
O       -0.792126   -1.167024    0.063345
H       -2.396087    3.106851   -0.199626
S        0.251970    1.743034   -0.189152
Pd       1.300244   -0.463792   -0.097438
C        3.214810    0.528095   -0.238735
C        3.461701   -0.845005   -0.429787
H        3.098909    1.143709   -1.128862
H        1.940095   -1.921587   -0.013720
H        3.943456   -1.417498    0.357855
H        3.557062   -1.251920   -1.431933
C        3.603244    1.258961    1.022485
H        3.630544    0.588489    1.887267
H        4.605230    1.694331    0.895193
H        2.908611    2.074943    1.237806

30
Pd-H-c_189, G=-1066.019207 a.u., freq(imag)=i72.24
C       -1.438849   -2.430452    0.597163
C       -2.774675   -2.288026    0.484178
C       -3.031284   -0.905206    0.132323
C       -1.775875   -0.293454    0.061407
C       -4.163778   -0.120798   -0.133118
C       -1.562825    1.040327   -0.258841
C       -2.703190    1.802275   -0.534115
C       -3.981992    1.222138   -0.462482
H       -5.160069   -0.549013   -0.091178
H       -0.784696   -3.253101    0.837728
H       -3.505502   -3.070864    0.632704
H       -4.847447    1.839620   -0.680191
O       -0.785280   -1.212647    0.347737
H       -2.597664    2.846523   -0.811432
S        0.104694    1.696239   -0.342025
C        0.261065    2.524876    1.297200
H        1.270896    2.939326    1.347696
H       -0.464481    3.338896    1.347383
H        0.100275    1.817177    2.111583
Pd       1.292156   -0.557067   -0.121343
C        3.306560    0.321017   -0.443237
C        3.329088   -0.970451   -0.975378
H        3.071906    1.137455   -1.125536
H        1.883948   -1.981700    0.029798
H        3.875520   -1.759272   -0.465946
H        3.101098   -1.146832   -2.023263
C        3.984313    0.697789    0.845033
H        4.135801   -0.164477    1.500201
H        4.968618    1.126819    0.609980
H        3.428406    1.465664    1.391936

32
Pd-H-c_190, G=-757.469056 a.u., freq(imag)=i53.13
C       -1.331138    2.802003    0.095883
C       -0.138469    3.433851    0.008059
C        0.309531    1.211687   -0.072522
H        0.097974    4.486713    0.007992
N        0.843725    2.450841   -0.095175
N       -1.044521    1.438526    0.044555
C        2.271405    2.755978   -0.215928
H        2.679805    2.280123   -1.109356
H        2.390842    3.836103   -0.308771
H        2.808768    2.415865    0.672070
H       -2.326820    3.203562    0.182550
C       -1.964624    0.367534    0.075055
C       -3.337525    0.559681    0.212046
N       -1.413607   -0.857006   -0.040352
C       -4.164068   -0.561529    0.226306
H       -3.756741    1.553538    0.307114
C       -2.221363   -1.936916   -0.024809
C       -3.600627   -1.831300    0.105503
H       -5.237305   -0.438845    0.331490
H       -1.729425   -2.895508   -0.121578
H       -4.211338   -2.726882    0.111969
Pd       0.703074   -0.905060   -0.194759
C        2.953947   -0.792420    0.101437
C        2.703153   -1.731960   -0.880928
H        3.182381    0.218894   -0.219384
H        0.677637   -2.474064   -0.275334
H        2.770279   -2.792518   -0.664602
H        2.698438   -1.456808   -1.932549
C        3.301240   -1.135110    1.525637
H        2.992159   -2.151110    1.786328
H        4.389758   -1.064183    1.658088
H        2.844233   -0.437634    2.235255

34
Pd-H-c_191, G=-833.682602 a.u., freq(imag)=i45.88
C       -1.837239    2.089619    0.027092
C       -0.908660    3.094820   -0.046908
C        0.269639    1.140153   -0.105628
H       -1.032363    4.166329   -0.050156
N        0.341654    2.493349   -0.126534
N       -1.077426    0.910708   -0.012702
C        1.589597    3.255596   -0.221780
H        2.136206    2.960833   -1.119724
H        1.349766    4.317362   -0.286675
H        2.203581    3.082896    0.664819
C       -1.649878   -0.351046    0.026876
C       -3.049365   -0.456970    0.121667
N       -0.800396   -1.389725   -0.031647
C       -3.564105   -1.765455    0.158649
C       -1.320872   -2.629864    0.005185
C       -2.696943   -2.850371    0.100728
H       -4.636913   -1.918593    0.231496
H       -0.613466   -3.447450   -0.044553
H       -3.071431   -3.867483    0.127534
C       -3.844387    0.754616    0.170384
H       -4.922787    0.658378    0.243439
C       -3.263206    1.982804    0.123664
H       -3.856041    2.890057    0.157380
Pd       1.253100   -0.801653   -0.175229
C        3.359697    0.002094    0.089006
C        3.401631   -1.005988   -0.856357
H        3.263149    1.022574   -0.269952
H        1.678009   -2.310607   -0.204135
H        3.786405   -1.987817   -0.602641
H        3.312529   -0.784872   -1.916865
C        3.801260   -0.163524    1.518446
H        3.824435   -1.214945    1.818012
H        4.814171    0.247072    1.632110
H        3.152317    0.383075    2.210503

30
Pd-H-c_192, G=-718.944553 a.u., freq(imag)=i406.04
C       -1.853761    2.514816    0.073230
C       -2.156190    0.014133    0.095326
C       -3.511198   -0.241173    0.234872
C       -0.749709    3.302269   -0.041999
C       -0.047556    1.145567   -0.077256
H       -0.647727    4.376162   -0.068292
N        0.342151    2.450908   -0.139011
N       -1.405294    1.208216    0.047318
C        1.714845    2.915282   -0.257769
H        1.752454    3.777863   -0.928998
H        2.119275    3.205413    0.718231
H        2.321656    2.113921   -0.675398
C       -2.329284   -2.161764    0.054015
H       -1.994248   -3.187672   -0.010844
C       -3.616337   -1.658254    0.206337
H       -4.527782   -2.237000    0.286351
H       -2.898875    2.765816    0.157874
H       -4.313410    0.477694    0.341573
N       -1.431207   -1.130941   -0.016517
Pd       0.627362   -0.868334   -0.147356
C        2.796213   -0.612936   -0.150775
C        2.573102   -1.977989   -0.411277
H        3.017406    0.016044   -1.011643
H        0.861445   -2.453301   -0.222407
H        2.791541   -2.713579    0.358664
H        2.614664   -2.354174   -1.429168
C        3.347783   -0.148337    1.180766
H        3.031662   -0.811583    1.992521
H        4.447699   -0.142730    1.160706
H        3.018591    0.863530    1.433835

32
Pd-H-c_193, G=-795.152987 a.u., freq(imag)=i450.83
C       -2.202941    1.692448    0.011988
C       -1.633531   -0.648310    0.042368
C       -2.964816   -1.052702    0.130205
C       -3.949685   -0.015172    0.162761
C       -3.585733    1.316561    0.104707
C       -1.425208    2.835149   -0.081936
C        0.031462    1.067100   -0.105240
H       -5.005877   -0.264509    0.230909
H       -4.337595    2.097796    0.126089
H       -1.697343    3.878232   -0.108859
N       -0.095597    2.423393   -0.154352
N       -1.262064    0.662873   -0.008068
C        1.017924    3.353641   -0.252173
H        0.821970    4.087677   -1.039493
H        1.169490    3.880510    0.696196
H        1.917962    2.793563   -0.502648
C       -1.503012   -2.786138    0.068654
H       -1.027811   -3.757817    0.055030
C       -2.856944   -2.487483    0.147987
H       -3.663682   -3.206347    0.209631
N       -0.732141   -1.631137    0.001031
Pd       1.219819   -0.756525   -0.128737
C        3.203250    0.116090   -0.154112
C        3.394824   -1.260038   -0.391269
H        3.211051    0.769338   -1.025193
H        1.905140   -2.199415   -0.167437
H        3.828177   -1.881272    0.388587
H        3.541392   -1.624491   -1.403766
C        3.596397    0.750861    1.162438
H        3.499590    0.041395    1.990647
H        4.643707    1.085430    1.126244
H        2.978836    1.622096    1.397427

29
Pd-H-c_194, G=-701.749958 a.u., freq(imag)=i539.74
C       -1.057413    1.520342   -0.024918
C       -1.351120    2.895677   -0.030658
C       -0.121611    3.561757   -0.134073
C        0.868328    2.567466   -0.187057
N        0.308625    1.340541   -0.118888
H       -2.332822    3.348880    0.030162
H        0.041456    4.631408   -0.170206
H        1.940794    2.689995   -0.276073
C       -1.888057    0.355837    0.044576
C       -3.297211    0.392606    0.149852
N       -1.246211   -0.854500    0.001281
C       -4.018582   -0.784687    0.207583
H       -3.795090    1.355587    0.184305
C       -1.961163   -1.993671    0.059342
C       -3.343116   -2.014686    0.161637
H       -5.102011   -0.755714    0.288262
H       -1.386019   -2.912065    0.020188
H       -3.872892   -2.959968    0.203960
Pd       0.878032   -0.670814   -0.133392
C        3.000017   -0.374629   -0.200144
C        2.833008   -1.770547   -0.349877
H        3.153409    0.204839   -1.109742
H        1.218032   -2.241567   -0.155489
H        3.106698   -2.429505    0.471091
H        2.899748   -2.219540   -1.336948
C        3.541930    0.236801    1.072147
H        3.320021   -0.387489    1.944082
H        4.634035    0.347453    1.004549
H        3.118197    1.229229    1.250670

29
Pd-H-c_195, G=-721.987714 a.u., freq(imag)=i65.67
C       -1.387078   -2.823696    0.156291
C       -2.742413   -2.795833    0.200313
C       -3.135500   -1.420554    0.149226
C       -1.995084   -0.671751    0.075856
O       -0.906354   -1.532021    0.080520
H       -0.639435   -3.600286    0.168484
H       -3.396193   -3.653993    0.263101
H       -4.149163   -1.046031    0.165085
C       -1.696500    0.747890    0.005608
C       -2.729348    1.697151    0.031914
N       -0.391536    1.122311   -0.081170
C       -2.417030    3.048296   -0.030256
H       -3.760484    1.369670    0.102409
C       -0.106504    2.436385   -0.135388
C       -1.076150    3.430344   -0.113900
H       -3.206387    3.793139   -0.011390
H        0.943029    2.699337   -0.197424
H       -0.783901    4.473338   -0.161683
Pd       1.065330   -0.579217   -0.136323
C        2.935848    0.592509   -0.079695
C        3.174723   -0.508037   -0.902136
H        2.621580    1.511736   -0.572048
H        1.860318   -1.899718   -0.095476
H        3.799012   -1.326981   -0.557546
H        3.018180   -0.447449   -1.976009
C        3.474612    0.734896    1.317097
H        3.723170   -0.232362    1.762171
H        4.389974    1.342205    1.283222
H        2.769253    1.255777    1.972415

31
Pd-H-c_196, G=-798.176883 a.u., freq(imag)=i61.96
C       -3.999547   -0.631254    0.144719
C       -2.739870   -1.251896    0.122932
C       -1.493982   -0.606141    0.032508
C       -4.291615    0.731664    0.086612
C       -1.131064    0.729435   -0.054841
C       -3.432050    1.838141   -0.007342
C       -2.037336    1.872253   -0.070697
H       -4.853748   -1.300039    0.217105
H       -5.349825    0.975791    0.120174
H       -3.924601    2.808007   -0.034847
O       -0.488527   -1.544109    0.040357
N        0.155725    1.134064   -0.133918
C        0.115932    2.506215   -0.199219
H        1.034276    3.075275   -0.268507
C       -1.092384   -2.796651    0.135778
C       -2.432744   -2.668177    0.186929
H       -3.147625   -3.475620    0.262792
H       -0.411982   -3.633372    0.152542
C       -1.176488    2.998413   -0.165437
H       -1.475484    4.036737   -0.204079
Pd       1.576996   -0.524881   -0.131408
C        3.365098    0.749999   -0.059246
C        3.703051   -0.390090   -0.794949
H        3.017271    1.616633   -0.619713
H        2.415990   -1.825908   -0.061269
H        4.357237   -1.142529   -0.365156
H        3.607490   -0.403154   -1.877453
C        3.829543    1.009003    1.346885
H        4.108552    0.087488    1.865106
H        4.712095    1.663320    1.311109
H        3.067433    1.530854    1.933737

27
Pd-H-c_197, G=-683.470723 a.u., freq(imag)=i179.61
C       -2.213647   -2.171320    0.131915
C       -3.487145   -1.723390    0.246104
C       -3.448249   -0.289034    0.211660
C       -2.138553    0.086133    0.075208
O       -1.365489   -1.077641    0.023030
H       -1.735002   -3.135979    0.107215
H       -4.368389   -2.342411    0.345695
H       -4.290194    0.384016    0.282367
C       -1.386113    1.302146   -0.025015
C       -1.798263    2.638836   -0.043453
N       -0.008067    1.237250   -0.129943
C       -0.627863    3.413554   -0.166251
H       -2.818344    2.995751    0.023075
C        0.441295    2.518501   -0.217449
H       -0.563891    4.493122   -0.217242
H        1.497112    2.734674   -0.321959
Pd       0.801888   -0.698811   -0.132759
C        2.826512    0.001880   -0.172817
C        2.898329   -1.378024   -0.437511
H        2.824723    0.675463   -1.028413
H        1.251467   -2.220244   -0.127993
H        3.275371   -2.053116    0.325572
H        2.971025   -1.738801   -1.459090
C        3.254241    0.604076    1.143211
H        3.193884   -0.122861    1.959254
H        4.295962    0.947750    1.067987
H        2.636536    1.468164    1.402204

33
Pd-H-s_001, G=-774.646891 a.u., freq(imag)=i511.71
C       -3.751130    0.051289    0.203575
C       -3.110643    1.251033    0.225070
C       -1.545930   -0.407714   -0.010874
N       -2.787105   -0.939690    0.060760
H       -4.803837   -0.174410    0.276880
H       -3.486664    2.256674    0.320228
C       -0.658407    3.156927    0.061861
C        0.656745    3.482070   -0.048832
H       -1.539665    3.772383    0.141382
H        1.133452    4.449798   -0.077974
N       -0.675283    1.773215    0.050529
N       -1.770226    0.931385    0.090420
N        1.375628    2.295637   -0.129892
C        0.564080    1.212555   -0.067549
C       -3.095291   -2.369748    0.000960
H       -3.566167   -2.686863    0.934979
H       -3.768152   -2.567426   -0.837212
H       -2.162632   -2.913302   -0.141919
C        2.832674    2.250436   -0.256269
H        3.304247    2.503824    0.697275
H        3.123540    1.246037   -0.555196
H        3.152088    2.961528   -1.021537
Pd       0.451709   -0.914997   -0.144885
C        1.882094   -2.715674   -0.419871
C        2.584059   -1.527101   -0.158650
H        1.777905   -3.073172   -1.440430
H        1.817846   -3.481210    0.349996
H        0.186714   -2.500737   -0.242074
H        3.002523   -1.012804   -1.022683
C        3.259650   -1.287020    1.173963
H        2.726236   -1.784398    1.990308
H        4.282227   -1.688351    1.150723
H        3.333223   -0.223859    1.418949

35
Pd-H-s_002, G=-850.851802 a.u., freq(imag)=i542.57
C       -2.990776   -1.908127    0.131734
C       -2.965713   -0.531323    0.121903
C       -0.788398   -1.321558   -0.008555
N       -1.674708   -2.354394    0.052742
H       -3.823244   -2.592384    0.185596
C       -1.968809    2.111353    0.013662
C       -1.084479    3.161957   -0.075245
H       -1.261063    4.226165   -0.098044
N       -1.127798    1.008870   -0.003930
N       -1.609407   -0.255664    0.039411
N        0.197601    2.625154   -0.142887
C        0.194622    1.260601   -0.097086
C       -1.297476   -3.769044    0.038885
H       -1.614517   -4.247878    0.968894
H       -1.766292   -4.269770   -0.811965
H       -0.213753   -3.829379   -0.052672
C        1.404389    3.446866   -0.242206
H        1.582428    3.973467    0.699536
H        2.246991    2.793691   -0.461898
H        1.289068    4.172777   -1.050642
C       -3.389879    1.868069    0.103961
H       -4.063856    2.716381    0.126278
C       -3.871441    0.593023    0.158322
H       -4.936523    0.404750    0.225213
Pd       1.209415   -0.671300   -0.130296
C        3.370442   -1.442416   -0.392378
C        3.329636   -0.055554   -0.165415
H        3.471486   -1.824977   -1.404137
H        3.728475   -2.103329    0.393831
H        1.824709   -2.151137   -0.191713
H        3.395461    0.584646   -1.044108
C        3.773984    0.545043    1.149520
H        3.594124   -0.137448    1.986248
H        4.852042    0.755135    1.115702
H        3.264944    1.487982    1.367541

17
Pd-H-s_003, G=-1242.703035 a.u., freq(imag)=i107.69
C       -2.565011    1.226874   -0.033464
H       -3.288039    2.032383   -0.088662
C       -2.928065   -0.028074    0.194963
H       -3.964111   -0.312677    0.338375
Cl      -1.840834   -1.399061    0.306693
Cl      -0.921539    1.780568   -0.274459
Pd       0.449900   -0.440843   -0.095358
C        2.620600   -0.761987   -0.723000
C        2.463524    0.532206   -0.224945
H        2.520138   -0.967043   -1.785524
H        3.145442   -1.511026   -0.134599
H        1.132250   -1.806155    0.046207
H        2.241584    1.318657   -0.948255
C        2.944334    0.980195    1.124167
H        3.090207    0.144190    1.813379
H        3.909711    1.490424    0.992934
H        2.265494    1.709103    1.578293

23
Pd-H-s_004, G=-1396.320595 a.u., freq(imag)=i102.40
C       -3.005701    1.623306   -0.174493
C       -1.903292    0.783471   -0.024835
C       -2.082643   -0.590942    0.129309
C       -3.363511   -1.140217    0.134588
C       -4.466506   -0.299757   -0.014208
C       -4.288285    1.075646   -0.167802
H       -2.856199    2.690851   -0.295189
H       -3.490773   -2.210968    0.253429
H       -5.463587   -0.727595   -0.011262
H       -5.145370    1.730452   -0.285622
Cl      -0.727200   -1.720636    0.343301
Cl      -0.300150    1.544098   -0.033183
Pd       1.364636   -0.439149   -0.109649
C        3.532319   -0.405979   -0.822980
C        3.193226    0.832271   -0.276147
H        3.430962   -0.590936   -1.888931
H        4.186714   -1.080827   -0.276313
H        2.240718   -1.699747   -0.114212
H        2.825563    1.595154   -0.964257
C        3.651861    1.310617    1.071236
H        3.949467    0.486972    1.725784
H        4.522428    1.966718    0.926922
H        2.886947    1.911426    1.573506

17
Pd-H-s_005, G=-521.962854 a.u., freq(imag)=i246.82
C       -2.593324    1.116066   -0.229902
H       -3.251001    1.941500   -0.463534
C       -2.943701   -0.070009    0.237448
H       -3.944088   -0.411259    0.463670
F       -1.977127   -1.013936    0.483920
F       -1.268163    1.388082   -0.462804
Pd       0.223389   -0.417669   -0.018062
C        2.372010   -0.794025   -0.587282
C        2.152456    0.573269   -0.359028
H        2.285204   -1.211163   -1.587204
H        2.954074   -1.374575    0.125421
H        0.991581   -1.677198    0.373935
H        1.885567    1.185522   -1.223245
C        2.628801    1.312245    0.854998
H        2.827111    0.648317    1.700474
H        3.564882    1.828542    0.594798
H        1.920916    2.090495    1.159093

23
Pd-H-s_006, G=-675.587830 a.u., freq(imag)=i219.78
C       -2.834700    1.573892   -0.283519
C       -1.764372    0.712008   -0.132620
C       -1.952850   -0.628709    0.162350
C       -3.217379   -1.164237    0.318991
C       -4.310874   -0.304350    0.169422
C       -4.121847    1.047942   -0.128169
H       -2.661176    2.619373   -0.514781
H       -3.335940   -2.217452    0.549955
H       -5.314245   -0.699464    0.287036
H       -4.978438    1.703710   -0.241908
F       -0.467944    1.172779   -0.273650
F       -0.833284   -1.431033    0.299883
Pd       1.224790   -0.457073   -0.075323
C        3.408146   -0.437294   -0.639115
C        2.980205    0.841739   -0.253601
H        3.394980   -0.735459   -1.684115
H        4.064385   -1.008120    0.014304
H        2.162045   -1.644301    0.134256
H        2.629170    1.508588   -1.044021
C        3.330526    1.489498    1.052731
H        3.622977    0.763513    1.815948
H        4.177414    2.170438    0.881782
H        2.508420    2.105906    1.431487

25
Pd-H-s_007, G=-511.611253 a.u., freq(imag)=i308.46
N       -0.479893    1.663385   -0.098268
C       -1.751775    1.754137    0.031031
H       -2.268805    2.716653    0.032035
C       -2.543350    0.519764    0.175870
H       -3.625072    0.591212    0.307976
N       -1.939221   -0.609959    0.137331
C        0.314305    2.874171   -0.263269
H        1.057145    2.923504    0.538719
H        0.851038    2.815633   -1.215738
H       -0.300714    3.780541   -0.245874
C       -2.689517   -1.853956    0.275079
H       -2.521553   -2.462748   -0.618453
H       -2.295254   -2.405005    1.134275
H       -3.761647   -1.673680    0.407590
Pd       0.179379   -0.449798   -0.107962
C        2.160438   -1.548118   -0.508258
C        2.356298   -0.183448   -0.262776
H        2.102230   -1.921445   -1.526759
H        2.428467   -2.279555    0.250395
H        0.459751   -1.993085   -0.148729
H        2.443782    0.467929   -1.132621
C        2.946235    0.330139    1.026826
H        2.767329   -0.354849    1.860929
H        4.032830    0.438890    0.905896
H        2.557024    1.316599    1.296154

31
Pd-H-s_008, G=-740.263782 a.u., freq(imag)=i281.76
C        0.881071    2.388336   -0.160362
C        0.294294    3.650730   -0.156089
C       -1.093183    3.732671   -0.071592
C       -1.836571    2.557109    0.002466
C       -1.182942    1.320332   -0.006212
N        0.170658    1.253112   -0.084995
H       -1.594396    4.695425   -0.066139
H        1.957161    2.278640   -0.226239
H        0.915017    4.537646   -0.219452
H       -2.916361    2.611516    0.061152
C       -1.908432    0.026185    0.057983
C       -3.297929   -0.062931    0.187455
N       -1.150935   -1.098008   -0.019003
C       -3.910109   -1.313435    0.232432
H       -3.904506    0.831301    0.256441
C       -1.743022   -2.304185    0.023594
C       -3.120747   -2.457378    0.147235
H       -4.988252   -1.388172    0.333102
H       -1.086217   -3.162231   -0.044052
H       -3.552681   -3.451578    0.176723
Pd       0.944821   -0.782614   -0.145334
C        3.014783   -1.725024   -0.454710
C        3.094189   -0.359231   -0.156199
H        3.049310   -2.065978   -1.485376
H        3.291463   -2.461155    0.295960
H        1.336132   -2.302815   -0.221806
H        3.192250    0.322383   -1.001834
C        3.570235    0.149260    1.183007
H        3.397678   -0.581046    1.979196
H        4.649603    0.347933    1.134198
H        3.084135    1.087983    1.467415

33
Pd-H-s_009, G=-816.485063 a.u., freq(imag)=i328.29
C       -0.402865    3.525317   -0.177461
C       -1.746495    3.221994   -0.089308
C       -2.152668    1.870169   -0.016200
C       -1.139552    0.879365   -0.035586
C        0.533951    2.476972   -0.186179
C       -3.528389    1.471116    0.073389
C       -1.506230   -0.511423    0.024310
C       -2.872897   -0.873884    0.111084
C       -3.873868    0.154424    0.135803
C       -3.182203   -2.252076    0.166530
H       -4.219910   -2.566184    0.234064
C       -2.162365   -3.181655    0.132938
C       -0.832042   -2.736760    0.043336
H       -4.291571    2.243409    0.089560
H       -0.057191    4.551363   -0.239002
H       -2.495639    4.008594   -0.077438
H        1.595153    2.689854   -0.252955
H       -4.916893   -0.140050    0.203110
H       -2.365539   -4.246124    0.173112
H       -0.010124   -3.441933    0.013080
N       -0.511231   -1.444061   -0.009572
N        0.185340    1.194994   -0.113722
Pd       1.440601   -0.595606   -0.131939
C        3.679023   -0.999810   -0.416063
C        3.409762    0.352346   -0.162039
H        3.809479   -1.351736   -1.435341
H        4.131150   -1.615994    0.357288
H        2.210982   -1.966711   -0.171408
H        3.339123    1.009972   -1.029084
C        3.738270    1.006447    1.158181
H        3.746955    0.283029    1.978987
H        4.735412    1.463900    1.099868
H        3.033587    1.804711    1.411974

31
Pd-H-s_010, G=-665.189209 a.u., freq(imag)=i293.26
C       -3.161935   -1.089071    0.200638
C       -1.781929   -0.646855    0.070710
C       -4.173881   -0.189209    0.182867
C       -1.526680    0.832925   -0.064458
C       -2.671931    1.726532   -0.083530
C       -3.927836    1.232843    0.036937
H       -5.200271   -0.529848    0.278517
H       -4.778568    1.907461    0.027434
N       -0.284730    1.212755   -0.157444
N       -0.731881   -1.415688    0.051356
H       -3.380976   -2.142883    0.309579
H       -2.510582    2.792102   -0.187507
C       -0.789604   -2.868795    0.163797
H       -0.323315   -3.298603   -0.728464
H       -0.186438   -3.168421    1.026732
H       -1.797105   -3.272429    0.272188
C        0.031294    2.632483   -0.318251
H       -0.311793    3.212439    0.547017
H        1.108837    2.754523   -0.407634
H       -0.438035    3.040690   -1.221094
Pd       1.130235   -0.433995   -0.119323
C        3.404889   -0.662948   -0.410461
C        3.030385    0.667369   -0.188814
H        3.550873   -1.032621   -1.421400
H        3.902184   -1.226136    0.375418
H        2.001758   -1.745813   -0.130066
H        2.897420    1.294628   -1.070766
C        3.303866    1.378386    1.114014
H        3.376498    0.678846    1.952147
H        4.258855    1.916292    1.039329
H        2.536284    2.122107    1.349340

29
Pd-H-s_011, G=-738.975160 a.u., freq(imag)=i423.82
C       -2.861237   -1.088901    0.127240
C       -1.509583   -0.585506    0.037621
C       -3.876125   -0.179118    0.126507
C       -1.246653    0.806561   -0.047685
C       -2.332269    1.763915   -0.049258
C       -3.604597    1.283027    0.036181
C       -1.631165    3.052735   -0.153755
H       -2.079966    4.035681   -0.188069
C       -0.304147    2.761190   -0.201150
H       -4.916953   -0.484274    0.190137
H       -4.466123    1.945033    0.040665
H        0.534751    3.438028   -0.281543
N       -0.062987    1.345346   -0.132682
C       -1.325481   -2.758560    0.136765
H       -0.777978   -3.689791    0.156758
N       -0.601863   -1.520839    0.040010
C       -2.666973   -2.546772    0.191175
H       -3.437449   -3.301408    0.266195
Pd       1.345853   -0.513171   -0.115981
C        3.606557   -0.795964   -0.382158
C        3.245026    0.550945   -0.221384
H        3.777796   -1.201110   -1.375575
H        4.083729   -1.329007    0.437176
H        2.200643   -1.822450   -0.135392
H        3.119582    1.141146   -1.129647
C        3.500102    1.321146    1.048823
H        3.554849    0.666017    1.923389
H        4.459902    1.849105    0.960914
H        2.731189    2.079171    1.225276

31
Pd-H-s_012, G=-777.945871 a.u., freq(imag)=i595.66
C       -3.912960   -0.751936    0.153625
C       -2.644815   -1.340447    0.120491
C       -1.388071   -0.638690    0.022605
C       -4.260460    0.605145    0.100934
C       -1.134979    0.734369   -0.056798
C       -3.454452    1.747175    0.001375
C       -2.060497    1.840438   -0.071207
H       -4.751204   -1.443775    0.230121
H       -5.329309    0.803795    0.143183
H       -3.991669    2.694792   -0.022799
C        0.077187    2.543467   -0.213667
H        0.985042    3.129325   -0.293519
C       -1.226259    2.999864   -0.174596
H       -1.555454    4.029766   -0.215984
N        0.143277    1.171475   -0.140583
C       -2.276859   -2.723737    0.169792
H       -2.950201   -3.567383    0.244673
C       -0.897906   -2.768000    0.101595
H       -0.253440   -3.637951    0.111011
N       -0.351972   -1.508221    0.011466
Pd       1.505547   -0.488155   -0.120918
C        3.734845   -0.762703   -0.301233
C        3.352441    0.596055   -0.204202
H        3.991810   -1.181544   -1.270395
H        4.227341   -1.236701    0.545289
H        2.436060   -1.788702   -0.112749
H        3.291577    1.157657   -1.136019
C        3.604863    1.413014    1.042806
H        3.605247    0.786330    1.940770
H        4.582254    1.913316    0.979245
H        2.845172    2.189356    1.174119

33
Pd-H-s_013, G=-704.075321 a.u., freq(imag)=i502.63
C       -4.089689   -0.801973    0.422174
C       -2.795210   -1.305422    0.366225
C       -1.544001   -0.702416    0.051187
C       -4.568193    0.480495    0.158473
C       -1.338046    0.766262   -0.100068
C       -3.780614    1.580178   -0.177103
C       -2.398662    1.700365   -0.276218
H       -4.843939   -1.537716    0.699731
H       -5.642092    0.635704    0.220999
H       -4.323898    2.503524   -0.376157
N       -0.061244    1.152678   -0.114730
N       -0.439925   -1.436768   -0.087748
C       -0.520481   -2.889599   -0.024863
H       -0.735783   -3.250811    0.993433
H       -1.302340   -3.281532   -0.691457
H        0.434908   -3.310811   -0.334923
H       -2.729466   -2.359218    0.610683
H       -2.071639    2.699445   -0.538663
C        0.252532    2.564773   -0.247111
H       -0.040606    2.966556   -1.230241
H       -0.247526    3.172433    0.522021
H        1.327257    2.709617   -0.140798
Pd       1.357761   -0.401392   -0.139527
C        3.602857   -0.613058   -0.366397
C        3.215035    0.717661   -0.110391
H        3.815183   -0.930891   -1.383362
H        4.127545   -1.173630    0.404222
H        2.307258   -1.691977   -0.166136
H        3.134466    1.381857   -0.970254
C        3.488144    1.378700    1.222035
H        3.522303    0.642232    2.031740
H        4.454877    1.903048    1.201305
H        2.722615    2.119013    1.475781

33
Pd-H-s_014, G=-591.346582 a.u., freq(imag)=i347.66
C       -1.594814    1.766539    0.024231
H       -2.025980    2.768215    0.018354
C       -2.374243    0.697903    0.139197
H       -3.455636    0.802958    0.228582
N       -0.150379    1.694055   -0.094463
N       -1.862438   -0.658508    0.156622
C        0.256187    2.331760   -1.381157
H       -0.078306    3.377588   -1.421296
H        1.344841    2.307897   -1.463590
H       -0.182653    1.782257   -2.215753
C       -2.498960   -1.431611   -0.953441
H       -2.132995   -2.459181   -0.925055
H       -3.591663   -1.432960   -0.841507
H       -2.234418   -0.978504   -1.910048
C        0.453670    2.446045    1.041901
H        1.538925    2.452850    0.929710
H        0.095692    3.484690    1.055324
H        0.188491    1.962350    1.983651
C       -2.207376   -1.294253    1.465458
H       -3.295722   -1.300722    1.613455
H       -1.837214   -2.320844    1.469044
H       -1.736717   -0.735906    2.276100
Pd       0.308307   -0.514428   -0.102662
C        2.157944   -1.766006   -0.618997
C        2.506699   -0.446040   -0.299861
H        2.020511   -2.065792   -1.654138
H        2.397401   -2.568995    0.074288
H        0.477936   -2.077425   -0.149440
H        2.641814    0.243814   -1.132626
C        3.218142   -0.102105    0.985175
H        2.978372   -0.809069    1.785406
H        4.303353   -0.139805    0.817557
H        2.988062    0.908052    1.334277

39
Pd-H-s_015, G=-744.951481 a.u., freq(imag)=i336.81
C       -3.137327   -0.988639    0.185864
C       -1.817040   -0.529771    0.079430
C       -1.572404    0.843983   -0.035411
C       -2.656064    1.733628   -0.047808
C       -3.964007    1.271055    0.056569
C       -4.206157   -0.098169    0.175490
H       -3.336198   -2.051232    0.278145
H       -2.480439    2.800281   -0.140759
H       -4.788312    1.977054    0.045101
H       -5.221316   -0.472941    0.259214
C        0.093844    2.303842    0.967452
H        1.115935    2.669781    0.863060
H       -0.584481    3.164907    0.955254
H       -0.009197    1.783077    1.921357
C       -0.677499   -2.245694    1.383555
H        0.176264   -2.924972    1.379580
H       -0.575019   -1.540389    2.209998
H       -1.597163   -2.826512    1.520420
N       -0.196819    1.359632   -0.148438
N       -0.703838   -1.492953    0.090247
C       -0.832679   -2.453738   -1.049956
H        0.019258   -3.134929   -1.034798
H       -1.757808   -3.036568   -0.973236
H       -0.836416   -1.899679   -1.990068
C       -0.018365    2.056038   -1.457367
H       -0.686690    2.920948   -1.545965
H        1.013087    2.404781   -1.538809
H       -0.229285    1.359534   -2.270929
Pd       1.177076   -0.408263   -0.106501
C        3.398080   -0.718173   -0.589829
C        3.146430    0.602861   -0.196140
H        3.407437   -0.990072   -1.641682
H        3.954497   -1.380465    0.069326
H        2.021271   -1.736668   -0.133944
H        2.993484    1.334656   -0.988622
C        3.621372    1.132724    1.134465
H        3.693294    0.338942    1.884487
H        4.621285    1.571444    1.012557
H        2.976509    1.922688    1.528791

17
Pd-H-s_016, G=-472.753816 a.u., freq(imag)=i53.96
C       -2.817631   -0.105726    0.265506
H       -3.878743   -0.306116    0.465529
C       -2.366087    1.258637   -0.266672
H       -3.104471    2.051279   -0.451753
O       -1.965594   -0.961249    0.456052
O       -1.176113    1.425776   -0.476432
Pd       0.132405   -0.439943   -0.007528
C        2.297153   -0.812800   -0.548849
C        2.089245    0.553991   -0.380137
H        2.219265   -1.271777   -1.530997
H        2.827470   -1.383248    0.209398
H        0.753343   -1.770416    0.400570
H        1.822777    1.136219   -1.264037
C        2.532068    1.337714    0.820203
H        2.725819    0.701098    1.687566
H        3.463892    1.862054    0.563029
H        1.805180    2.111180    1.089723

23
Pd-H-s_017, G=-626.356874 a.u., freq(imag)=i35.77
C       -2.721506    1.648362   -0.295886
C       -1.566118    0.782743   -0.172594
C       -1.794918   -0.711561    0.156050
C       -3.148057   -1.192310    0.326891
C       -4.166660   -0.306705    0.193163
C       -3.953640    1.111486   -0.117739
H       -2.559993    2.695870   -0.527000
H       -3.300410   -2.241638    0.556117
H       -5.192208   -0.642165    0.317250
H       -4.834466    1.740879   -0.205406
O       -0.395151    1.155562   -0.314751
O       -0.789999   -1.432388    0.256402
Pd       1.135277   -0.507964   -0.065724
C        3.340454   -0.394733   -0.556838
C        2.865364    0.879376   -0.271138
H        3.380086   -0.759406   -1.579717
H        3.943001   -0.932088    0.170549
H        1.949535   -1.776744    0.172585
H        2.508051    1.485065   -1.105259
C        3.111628    1.609212    1.017871
H        3.410092    0.936874    1.826769
H        3.922035    2.334349    0.856626
H        2.233462    2.184718    1.328917

25
Pd-H-s_018, G=-665.293433 a.u., freq(imag)=i591.26
C       -4.053031   -0.914835    0.218423
C       -2.757781   -1.418915    0.230154
C       -1.503338   -0.778223    0.083094
C       -4.503009    0.397170    0.056353
C       -1.299517    0.677219   -0.125286
C       -3.710306    1.528958   -0.136088
C       -2.326274    1.646276   -0.214248
H       -4.831720   -1.663180    0.357756
H       -5.578596    0.551902    0.082977
H       -4.251370    2.467968   -0.242557
H       -2.655086   -2.491858    0.375167
H       -1.932513    2.647902   -0.371456
O       -0.447196   -1.509113    0.133663
O       -0.081240    1.076435   -0.232550
Pd       1.360705   -0.454882   -0.081911
C        3.598973   -0.544457   -0.147051
C        3.080098    0.763961   -0.302237
H        3.971833   -1.079058   -1.016708
H        4.064474   -0.823962    0.795728
H        2.387653   -1.659492    0.060554
H        3.006550    1.148077   -1.319932
C        3.138162    1.812438    0.782077
H        3.209006    1.363130    1.778008
H        4.014648    2.460413    0.637060
H        2.246339    2.446618    0.751253

25
Pd-H-s_019, G=-552.502641 a.u., freq(imag)=i46.47
C       -2.516456    0.464727    0.452400
H       -3.555783    0.411694    0.756657
C       -1.862622    1.614004    0.303835
H       -2.329694    2.577878    0.474135
O       -1.861909   -0.748822    0.313754
C       -0.078268    2.798179   -0.739485
H       -0.396741    3.700202   -0.208779
H        1.009729    2.761726   -0.772962
H       -0.494401    2.782487   -1.750731
C       -2.690428   -1.857295   -0.129060
H       -3.573363   -1.915056    0.513245
H       -2.980254   -1.712600   -1.173101
H       -2.086994   -2.755726   -0.014880
O       -0.511734    1.631139   -0.000921
Pd       0.281587   -0.512274   -0.073499
C        2.357409   -1.301479   -0.589317
C        2.418818    0.036945   -0.210232
H        2.285196   -1.581337   -1.636389
H        2.683529   -2.079310    0.096298
H        0.588156   -2.012510   -0.055065
H        2.386911    0.778207   -1.010011
C        2.920437    0.512991    1.124811
H        2.888959   -0.274943    1.882274
H        3.963860    0.839805    1.012847
H        2.353686    1.377104    1.487028

27
Pd-H-s_020, G=-703.715060 a.u., freq(imag)=i95.90
C       -2.164556   -0.162447    0.078494
C       -3.400322   -0.728331    0.194494
C       -3.213837   -2.148725    0.244133
C       -1.883755   -2.385845    0.157804
O       -1.209674   -1.175555    0.053830
H       -4.340915   -0.198228    0.240998
H       -3.988118   -2.897330    0.334374
H       -1.262101   -3.266142    0.152383
C       -1.671466    1.184265   -0.015909
C       -2.256480    2.417303   -0.034243
O       -0.292016    1.335633   -0.110852
C       -1.202788    3.381215   -0.145580
H       -3.316174    2.620772    0.024169
C       -0.035291    2.695498   -0.189679
H       -1.312826    4.455529   -0.188215
H        1.002738    2.973599   -0.271894
Pd       0.923517   -0.617607   -0.138775
C        3.104439   -1.052195   -0.616295
C        2.943886    0.253854   -0.148831
H        3.098151   -1.266569   -1.681348
H        3.551871   -1.808176    0.024351
H        1.515229   -2.030705   -0.122576
H        2.812863    1.033758   -0.901111
C        3.343116    0.709454    1.226682
H        3.413846   -0.121305    1.933988
H        4.329148    1.191439    1.163475
H        2.650358    1.458376    1.624808

29
Pd-H-s_021, G=-779.927685 a.u., freq(imag)=i182.03
C       -1.350287   -2.757021    0.153787
C       -2.675959   -2.499895    0.212670
C       -2.855478   -1.060507    0.137144
C       -1.559760   -0.562088    0.034401
C       -3.936969   -0.145633    0.143992
C       -1.316750    0.784975   -0.057548
C       -2.365125    1.702781   -0.052688
C       -3.693819    1.222169    0.049798
C       -1.704561    2.990164   -0.165345
H       -2.172975    3.964315   -0.197961
C       -0.372679    2.763707   -0.226275
H       -4.956536   -0.508053    0.222568
H       -0.753652   -3.654667    0.173589
H       -3.450001   -3.250019    0.300424
H       -4.525529    1.918816    0.055227
H        0.489750    3.404722   -0.315699
O       -0.616517   -1.559205    0.040633
O       -0.088906    1.388053   -0.160612
Pd       1.417300   -0.529333   -0.130965
C        3.659046   -0.625118   -0.541421
C        3.262527    0.656532   -0.143843
H        3.731859   -0.880824   -1.594828
H        4.206808   -1.262579    0.148903
H        2.255464   -1.812823   -0.113173
H        3.024872    1.368483   -0.936222
C        3.533281    1.233945    1.216293
H        3.721290    0.460941    1.966420
H        4.424648    1.874557    1.152523
H        2.710765    1.871591    1.556662

31
Pd-H-s_022, G=-706.115456 a.u., freq(imag)=i75.24
C       -2.620903    1.702754    0.033553
C       -1.586147    0.792089   -0.151371
C       -1.821074   -0.583123    0.018892
C       -3.085305   -1.036250    0.380131
C       -4.123763   -0.116314    0.562038
C       -3.893893    1.243661    0.388539
H       -2.449198    2.765275   -0.090483
H       -3.275749   -2.093028    0.521203
H       -5.107858   -0.476812    0.842384
H       -4.695958    1.960031    0.531715
O       -0.286937    1.163499   -0.496348
O       -0.733694   -1.430107   -0.199193
C       -0.964380   -2.858164   -0.190624
H       -0.026894   -3.313412   -0.502535
H       -1.232243   -3.191373    0.815811
H       -1.755056   -3.102561   -0.904193
C       -0.092120    2.483628   -1.041190
H        0.920696    2.502749   -1.441136
H       -0.809222    2.661301   -1.846965
H       -0.199780    3.241507   -0.259808
Pd       1.231522   -0.473473   -0.112731
C        3.509997   -0.506232   -0.110381
C        3.025041    0.782672    0.110582
H        3.774777   -0.837132   -1.110585
H        3.930002   -1.079179    0.712418
H        2.050389   -1.741263    0.164360
H        2.930377    1.430557   -0.762000
C        3.035654    1.464420    1.450972
H        3.092415    0.749726    2.276585
H        3.914783    2.121894    1.505505
H        2.154930    2.099510    1.590857

27
Pd-H-s_023, G=-1160.959387 a.u., freq(imag)=i457.25
C       -3.334392    1.614639    0.075594
C       -1.923371    1.234950    0.002221
C       -2.379771   -0.204684    0.090703
C       -3.749639    0.302924    0.157146
H       -4.717423   -0.177311    0.238422
H       -3.849595    2.567731    0.067240
P       -1.283501   -1.467208    0.070621
P       -0.303033    1.639624   -0.120765
C       -2.061571   -3.131368    0.183943
H       -1.806255   -3.716236   -0.705023
H       -1.679702   -3.654774    1.065772
H       -3.148217   -3.039995    0.258492
C       -0.051403    3.467392   -0.213083
H        0.584515    3.797424    0.614324
H        0.442794    3.725937   -1.154779
H       -1.010053    3.989473   -0.156357
Pd       0.886849   -0.528871   -0.117098
C        3.116245   -1.152176   -0.437883
C        3.009375    0.227295   -0.230303
H        3.177506   -1.550031   -1.446838
H        3.509420   -1.787370    0.352736
H        1.547798   -1.971752   -0.152532
H        2.966937    0.858940   -1.116808
C        3.427503    0.890516    1.058065
H        3.313520    0.224420    1.918619
H        4.488132    1.169826    0.987375
H        2.865740    1.808641    1.249578

33
Pd-H-s_024, G=-1164.640440 a.u., freq(imag)=i592.87
C       -1.258649    2.239203    0.067229
H       -1.449190    3.313221    0.089796
C       -2.273261    1.367956    0.142472
H       -3.302414    1.720195    0.226289
P        0.481395    1.670363   -0.069124
P       -1.975125   -0.440770    0.106647
C       -3.060021   -1.057323   -1.248219
H       -3.018260   -2.150585   -1.269612
H       -4.097844   -0.742890   -1.095077
H       -2.706276   -0.677909   -2.210644
C       -2.772285   -1.070511    1.643408
H       -3.820231   -0.757433    1.699699
H       -2.726188   -2.163808    1.647653
H       -2.236358   -0.697278    2.520187
C        1.117014    2.548869   -1.562324
H        0.956460    3.629360   -1.484494
H        2.190287    2.359309   -1.664182
H        0.612506    2.173690   -2.456926
C        1.323589    2.529399    1.330185
H        2.402619    2.357837    1.269094
H        1.138895    3.608278    1.295963
H        0.962518    2.132671    2.282951
Pd       0.340518   -0.718874   -0.119252
C        1.864538   -2.436759   -0.501020
C        2.524279   -1.208783   -0.318043
H        1.691684   -2.814415   -1.504931
H        1.909484   -3.189862    0.282626
H        0.166730   -2.327889   -0.204167
H        2.816282   -0.669832   -1.218152
C        3.310728   -0.907137    0.936728
H        2.866336   -1.376335    1.820393
H        4.332053   -1.298274    0.830984
H        3.397442    0.166753    1.122811

39
Pd-H-s_025, G=-1318.250649 a.u., freq(imag)=i601.11
C       -3.370322   -0.860284    0.113591
C       -2.033460   -0.437344    0.053348
C       -1.743966    0.940711   -0.022463
C       -2.799987    1.864876   -0.037868
C       -4.124023    1.433151    0.020915
C       -4.409934    0.067923    0.097508
H       -3.608583   -1.918869    0.173081
H       -2.595288    2.930474   -0.096442
H       -4.930868    2.159627    0.007220
H       -5.439967   -0.272336    0.144099
C        0.173649    2.682422    1.318721
H        1.164104    3.146701    1.295717
H       -0.583475    3.471252    1.267089
H        0.064074    2.144914    2.264629
C       -0.890135   -2.643975    1.610786
H       -0.144994   -3.444733    1.638996
H       -0.745888   -2.004194    2.485604
H       -1.891016   -3.085796    1.651805
C       -1.031739   -2.845102   -1.286097
H       -0.286590   -3.646235   -1.274427
H       -2.028232   -3.283271   -1.170284
H       -0.976227   -2.332946   -2.250522
C        0.108117    2.586628   -1.582202
H       -0.631038    3.393137   -1.544158
H        1.107666    3.028789   -1.641736
H       -0.061420    1.989765   -2.482626
P        0.011624    1.503428   -0.091441
P       -0.654780   -1.658460    0.071751
Pd       1.347742   -0.470004   -0.107049
C        3.606812   -0.911450   -0.452816
C        3.384280    0.465492   -0.272916
H        3.713661   -1.316381   -1.455291
H        4.091106   -1.482014    0.336604
H        2.192880   -1.855103   -0.174902
H        3.304771    1.071475   -1.174227
C        3.814781    1.180304    0.987291
H        3.732367    0.537450    1.869652
H        4.866337    1.485419    0.895479
H        3.233367    2.088431    1.167443

17
Pd-H-s_026, G=-1118.709352 a.u., freq(imag)=i242.03
C       -2.358628    1.340189   -0.074631
C       -2.823956   -0.018999    0.133747
S       -0.782421    1.782391   -0.235803
S       -1.854748   -1.344759    0.257432
H       -3.119571    2.119392   -0.127369
H       -3.900628   -0.170960    0.215820
Pd       0.339297   -0.441852   -0.051452
C        2.571183   -1.017132   -0.417464
C        2.418979    0.369393   -0.352830
H        2.593906   -1.523579   -1.378444
H        2.993587   -1.559908    0.425129
H        0.968473   -1.881021    0.014645
H        2.302745    0.900963   -1.298019
C        2.834372    1.192047    0.838411
H        2.832686    0.611310    1.765418
H        3.858026    1.555485    0.669891
H        2.206129    2.078417    0.970253

23
Pd-H-s_027, G=-1272.311090 a.u., freq(imag)=i359.89
C       -1.966209   -0.652702    0.086415
C       -1.755701    0.815984   -0.071082
C       -2.911813    1.663223   -0.138064
C       -4.166708    1.131902   -0.062407
C       -4.369205   -0.287832    0.085122
C       -3.311924   -1.147452    0.155063
H       -2.759946    2.731161   -0.251933
H       -5.033959    1.782901   -0.115288
H       -5.383464   -0.670988    0.140241
H       -3.462767   -2.216042    0.265636
S       -0.699814   -1.748534    0.198915
S       -0.229577    1.504568   -0.167845
Pd       1.266946   -0.439815   -0.059083
C        3.560186   -0.596114   -0.427723
C        3.147989    0.738363   -0.336447
H        3.690442   -1.063593   -1.399758
H        4.086534   -1.060753    0.402976
H        2.185896   -1.729235   -0.047019
H        2.941961    1.259270   -1.271927
C        3.411467    1.600235    0.871651
H        3.511079    1.009810    1.787336
H        4.354002    2.144061    0.716993
H        2.632478    2.354708    1.018261

25
Pd-H-s_028, G=-1311.249595 a.u., freq(imag)=i619.61
C       -4.307662   -0.886888    0.204019
C       -2.996109   -1.355211    0.197397
C       -1.746039   -0.706559    0.068520
C       -4.778324    0.419404    0.081219
C       -1.563922    0.733667   -0.093408
C       -3.998091    1.562536   -0.077844
C       -2.611584    1.680844   -0.150955
H       -5.066129   -1.658023    0.322644
H       -5.856077    0.559303    0.113190
H       -4.539962    2.502829   -0.157022
H       -2.906719   -2.433034    0.312646
H       -2.257009    2.701070   -0.277931
S       -0.391175   -1.786732    0.119014
S        0.019697    1.421623   -0.234351
Pd       1.515635   -0.421880   -0.094027
C        3.787752   -0.559535   -0.255878
C        3.339643    0.778554   -0.252534
H        4.061562   -1.033274   -1.194348
H        4.293120   -0.952292    0.623701
H        2.531207   -1.673322   -0.002635
H        3.234269    1.267176   -1.220189
C        3.533499    1.693296    0.934579
H        3.544428    1.133568    1.875693
H        4.490480    2.229028    0.848432
H        2.740301    2.444552    0.995744

25
Pd-H-s_029, G=-1198.498110 a.u., freq(imag)=i309.77
C        1.912591    1.747517   -0.362531
C        2.603449    0.609073   -0.456822
S        0.132188    1.842552   -0.307118
S        1.863325   -1.012535   -0.554851
C       -0.108647    2.792680    1.249561
H        0.389616    3.759950    1.151335
H       -1.183587    2.955835    1.353938
H        0.278352    2.242564    2.107816
C        2.707612   -1.867835    0.837693
H        2.484097   -1.382957    1.788072
H        2.336001   -2.894677    0.836387
H        3.782580   -1.870504    0.642844
H        2.423582    2.707446   -0.390676
H        3.685624    0.624260   -0.568033
Pd      -0.434766   -0.554446    0.008353
C       -2.434594   -1.580370    0.578430
C       -2.623778   -0.218210    0.324752
H       -2.325484   -1.938341    1.598170
H       -2.746863   -2.317473   -0.157563
H       -0.722555   -2.092241    0.184877
H       -2.632316    0.446951    1.188271
C       -3.274430    0.297640   -0.933727
H       -3.138408   -0.386963   -1.776189
H       -4.353847    0.403064   -0.756221
H       -2.898956    1.284363   -1.219888

31
Pd-H-s_030, G=-1352.109195 a.u., freq(imag)=i330.14
C       -1.766349    0.835373   -0.213790
C       -2.001120   -0.548864   -0.150386
C       -3.306064   -1.038782   -0.282301
C       -4.374379   -0.157110   -0.448005
C       -4.142094    1.217322   -0.511000
C       -2.841581    1.711281   -0.406808
H       -3.482589   -2.110253   -0.266958
H       -5.382152   -0.547740   -0.547974
H       -4.967619    1.906058   -0.660526
H       -2.656795    2.778426   -0.485663
S       -0.116518    1.556224   -0.101094
S       -0.677941   -1.764762    0.020780
C       -0.088686    2.101436    1.657534
H       -0.240908    1.259093    2.333594
H        0.889469    2.552677    1.837139
H       -0.866126    2.853998    1.803625
C       -0.787477   -2.200997    1.806509
H       -1.769357   -2.638810    1.997692
H       -0.011326   -2.947113    1.991328
H       -0.627613   -1.327512    2.439437
Pd       1.318688   -0.450527   -0.247009
C        3.538452   -0.668960   -0.851143
C        3.214251    0.672859   -0.622015
H        3.530670   -1.070434   -1.860432
H        4.140027   -1.212373   -0.126229
H        2.174514   -1.770735   -0.373022
H        2.931118    1.270076   -1.488516
C        3.698538    1.433015    0.586361
H        3.832677    0.784468    1.457497
H        4.671317    1.888375    0.354309
H        3.025460    2.253207    0.852414

17
Pd-H-t_031, G=-882.336368 a.u., freq(imag)=i107.74
C       -2.870315    0.458763    0.071061
H       -3.945646    0.397061    0.177790
C       -2.237730    1.579757   -0.237634
H       -2.702527    2.541159   -0.415937
F       -0.876714    1.628061   -0.365234
Cl      -2.042518   -1.063726    0.348444
Pd       0.354374   -0.389060   -0.074684
C        2.552999   -0.863599   -0.519783
C        2.374496    0.504657   -0.313012
H        2.525874   -1.281626   -1.522417
H        3.021705   -1.474484    0.248454
H        0.968767   -1.766533    0.153073
H        2.187858    1.121450   -1.194832
C        2.774389    1.232581    0.936106
H        2.892197    0.562729    1.792018
H        3.738384    1.729045    0.751600
H        2.062394    2.025800    1.188825

17
Pd-H-t_032, G=-820.585886 a.u., freq(imag)=i675.93
C       -2.753331    0.363053    0.120245
H       -3.835080    0.343800    0.240989
C       -2.212692    1.552649   -0.129037
H       -2.678119    2.521719   -0.235830
F       -0.820843    1.665463   -0.298732
S       -1.927551   -1.181313    0.278429
Pd       0.271671   -0.317721   -0.088723
C        2.439351   -1.069810   -0.192970
C        2.319679    0.336371   -0.358241
H        2.647853   -1.682292   -1.067907
H        2.863538   -1.449147    0.736199
H        1.115376   -1.681937    0.049733
H        2.336358    0.716995   -1.379982
C        2.690273    1.319632    0.722504
H        2.600405    0.877402    1.720205
H        3.728851    1.659127    0.594979
H        2.052680    2.209971    0.681604

21
Pd-H-t_033, G=-860.238759 a.u., freq(imag)=i562.52
C       -2.545543    0.940163   -0.095279
H       -3.624891    1.056421   -0.062671
C       -1.776982    2.019510   -0.031675
H       -2.099194    3.049767    0.055765
F       -0.408070    1.932020   -0.078625
S       -1.923427   -0.711036   -0.358028
C       -2.466507   -1.550318    1.189069
H       -2.125485   -2.584995    1.110142
H       -2.033884   -1.071621    2.067599
H       -3.557761   -1.530416    1.229903
Pd       0.466619   -0.256885   -0.230570
C        2.607182   -1.176366   -0.338656
C        2.613373    0.215104   -0.152353
H        2.773289   -1.588872   -1.330786
H        2.835287   -1.833226    0.498667
H        1.016903   -1.714455   -0.346774
H        2.716292    0.833770   -1.046024
C        2.910776    0.882539    1.160693
H        2.745711    0.217441    2.013288
H        3.965497    1.193135    1.170176
H        2.317443    1.794374    1.292197

21
Pd-H-t_034, G=-492.190386 a.u., freq(imag)=i453.41
C       -2.532445    0.697362    0.076311
H       -3.617645    0.773610    0.172066
C       -1.713625    1.926118   -0.130720
H       -2.216041    2.901677   -0.178954
N       -1.906555   -0.419867    0.134933
O       -0.494018    1.850026   -0.245175
C       -2.642605   -1.663176    0.336087
H       -2.429944   -2.327332   -0.507673
H       -2.259847   -2.145205    1.241267
H       -3.721143   -1.497899    0.423537
Pd       0.236295   -0.276703   -0.097670
C        2.295923   -1.299518   -0.246780
C        2.367331    0.100602   -0.331878
H        2.339583   -1.900979   -1.150918
H        2.585812   -1.801172    0.674014
H        0.656083   -1.779903    0.008377
H        2.401553    0.535158   -1.332323
C        2.845531    0.981678    0.790211
H        2.739910    0.503922    1.768686
H        3.910394    1.205297    0.634569
H        2.319065    1.941650    0.797657

25
Pd-H-t_035, G=-798.213587 a.u., freq(imag)=i479.47
C       -2.408459    1.136760    0.206227
H       -3.414361    1.508659    0.380306
C       -1.325722    2.100850    0.050977
H       -1.583676    3.163797    0.049197
N       -0.094985    1.740386   -0.096354
C       -3.425801   -1.593977    0.299229
H       -3.526644   -2.248167   -0.573048
H       -3.248713   -2.224772    1.177281
H       -4.345918   -1.020478    0.438155
C        0.917589    2.770204   -0.300526
H        1.685461    2.687061    0.474642
H        1.398903    2.613423   -1.272021
H        0.490515    3.779116   -0.272738
P       -1.991850   -0.478304    0.059575
Pd       0.330327   -0.448093   -0.158920
C        2.251917   -1.741455   -0.491038
C        2.567883   -0.415155   -0.168586
H        2.228069   -2.060311   -1.529696
H        2.409606   -2.527280    0.244721
H        0.554868   -2.011202   -0.274386
H        2.765946    0.263199   -0.998378
C        3.109440   -0.019313    1.181485
H        2.806750   -0.720256    1.965281
H        4.207540   -0.013506    1.140180
H        2.798157    0.987384    1.475081

21
Pd-H-t_036, G=-815.160429 a.u., freq(imag)=i230.41
C       -2.083990    1.656664   -0.014494
H       -2.804282    2.474383   -0.009342
C       -2.608225    0.301967    0.145273
H       -3.686764    0.173447    0.261075
N       -1.817428   -0.714896    0.148952
C       -2.376428   -2.053915    0.310371
H       -2.098708   -2.651846   -0.563625
H       -1.914513   -2.517281    1.188120
H       -3.465131   -2.036635    0.423103
S       -0.489836    1.991241   -0.199987
Pd       0.280057   -0.382481   -0.094710
C        2.374929   -1.289170   -0.414268
C        2.434129    0.103998   -0.307945
H        2.359005   -1.765913   -1.390188
H        2.690365   -1.912747    0.418741
H        0.659291   -1.906693   -0.054305
H        2.442078    0.671977   -1.238732
C        2.953270    0.813989    0.916113
H        2.825284    0.218929    1.825138
H        4.028232    0.999982    0.783213
H        2.479775    1.789760    1.060293

21
Pd-H-t_037, G=-877.357202 a.u., freq(imag)=i691.51
C       -2.327283    1.479390    0.055256
H       -3.025126    2.298866    0.023114
C       -2.577105    0.149688    0.145108
H       -3.632307   -0.112527    0.279992
N       -1.692436   -0.862216    0.074525
C       -2.167648   -2.206939    0.342508
H       -1.741555   -2.918770   -0.375427
H       -1.898520   -2.557249    1.351842
H       -3.263590   -2.266054    0.256375
Cl      -0.620870    1.988094   -0.166630
Pd       0.307607   -0.334029   -0.117583
C        2.368407   -1.292926   -0.341932
C        2.419153    0.121549   -0.306948
H        2.460720   -1.806054   -1.296010
H        2.742840   -1.853581    0.513282
H        0.910976   -1.815877   -0.081590
H        2.487962    0.635583   -1.265621
C        2.942477    0.877428    0.891409
H        2.762400    0.329664    1.822483
H        4.026834    1.037869    0.798705
H        2.473290    1.862253    0.980299

21
Pd-H-t_038, G=-516.979882 a.u., freq(imag)=i687.06
C       -1.917063    1.849620    0.005611
H       -2.356660    2.825839   -0.112352
C       -2.475926    0.625322    0.094538
H       -3.558682    0.598931    0.252213
N       -1.810074   -0.551184   -0.016433
C       -2.502866   -1.755917    0.391577
H       -2.114476   -2.619480   -0.160251
H       -2.398641   -1.978873    1.468210
H       -3.581856   -1.685038    0.177492
F       -0.506168    1.882057   -0.205387
Pd       0.236737   -0.251161   -0.134781
C        2.242553   -1.339636   -0.123820
C        2.352629    0.065069   -0.319613
H        2.403858   -2.000165   -0.973626
H        2.555151   -1.757901    0.832369
H        0.821596   -1.744442    0.038254
H        2.493908    0.409769   -1.344626
C        2.831464    1.001366    0.762371
H        2.632798    0.598688    1.761392
H        3.914606    1.173372    0.676691
H        2.339759    1.977527    0.683710

29
Pd-H-t_039, G=-551.658126 a.u., freq(imag)=i507.67
C       -1.277691    1.983566   -0.039767
H       -1.546193    3.045778   -0.041663
C       -2.271108    1.071964    0.119537
H       -3.327031    1.317535    0.188268
N        0.022031    1.661862   -0.220903
N       -1.917719   -0.347127    0.141329
C        1.002693    2.718657   -0.183817
H        1.814512    2.528292   -0.898555
H        0.552283    3.686841   -0.456115
H        1.471049    2.854253    0.808681
C       -2.604057   -1.066127   -0.961019
H       -2.346058   -2.129176   -0.938042
H       -3.695621   -0.959988   -0.862528
H       -2.291556   -0.634496   -1.913082
C       -2.297198   -0.956004    1.441349
H       -3.380800   -0.853235    1.607172
H       -2.033061   -2.017852    1.453488
H       -1.767293   -0.438104    2.242123
Pd       0.263816   -0.410010   -0.116741
C        2.004001   -1.792882   -0.435856
C        2.406355   -0.444120   -0.303517
H        1.921176   -2.239225   -1.422873
H        2.228936   -2.495404    0.363366
H        0.330467   -2.021274   -0.075812
H        2.594284    0.109148   -1.222555
C        3.136917    0.048155    0.924933
H        2.858901   -0.527699    1.814159
H        4.223930   -0.050092    0.786622
H        2.926897    1.102750    1.123398

25
Pd-H-t_040, G=-532.235760 a.u., freq(imag)=i696.66
C       -1.917294    1.574276    0.398669
H       -2.407513    2.507336    0.643075
C       -2.474967    0.345344    0.312753
H       -3.540917    0.257845    0.543809
N       -1.804134   -0.775446   -0.061476
C       -2.455237   -2.051328    0.149112
H       -2.074035   -2.792169   -0.563055
H       -2.305141   -2.462955    1.163599
H       -3.543266   -1.970938   -0.009759
O       -0.506561    1.665199    0.204543
C       -0.139741    2.698629   -0.716634
H       -0.499755    3.664629   -0.340204
H        0.951273    2.718982   -0.770729
H       -0.569055    2.512437   -1.707779
Pd       0.231028   -0.406886   -0.121147
C        2.224935   -1.478861   -0.352959
C        2.360302   -0.069871   -0.228776
H        2.362932   -1.936940   -1.330099
H        2.530606   -2.108907    0.481480
H        0.768157   -1.919384   -0.258454
H        2.519964    0.488522   -1.152105
C        2.873086    0.581724    1.033862
H        2.655769   -0.029534    1.916388
H        3.962272    0.729117    0.985470
H        2.416359    1.565755    1.188941

29
Pd-H-t_041, G=-838.309515 a.u., freq(imag)=i545.16
C        2.538730   -0.526115   -0.218253
H        3.546621   -0.941134   -0.341781
C        2.406677    0.848897   -0.134844
H        3.273606    1.498625   -0.198433
N        1.541774   -1.411948   -0.165373
C        1.843485   -2.826967   -0.264361
H        1.321455   -3.288148   -1.114062
H        2.922797   -2.993337   -0.402837
H        1.533843   -3.367941    0.640908
C        0.399423    2.691489   -1.257197
H       -0.587405    3.145377   -1.113109
H        1.154501    3.486230   -1.239553
H        0.425397    2.205102   -2.236177
C        0.630483    2.472923    1.589441
H        1.349002    3.300483    1.558827
H       -0.378657    2.886947    1.696982
H        0.850086    1.849440    2.460497
P        0.756066    1.432318    0.057650
Pd      -0.397194   -0.661857    0.090243
C       -2.530628   -1.300015    0.498371
C       -2.435176    0.096334    0.312450
H       -2.588525   -1.711300    1.501953
H       -2.997458   -1.908729   -0.272346
H       -1.040530   -2.151004    0.168799
H       -2.410012    0.711261    1.210665
C       -2.988201    0.762311   -0.929339
H       -2.881470    0.118949   -1.809297
H       -4.059036    0.980693   -0.802644
H       -2.485459    1.709594   -1.144323

25
Pd-H-t_042, G=-855.247179 a.u., freq(imag)=i655.83
C        2.267334    1.166119   -0.568117
H        3.010723    1.869595   -0.920187
C        2.523171   -0.175493   -0.406252
H        3.556380   -0.507635   -0.563946
N        1.628819   -1.117224   -0.092789
C        2.073982   -2.485241    0.085248
H        1.913688   -2.833689    1.115933
H        1.529229   -3.170551   -0.578809
H        3.147376   -2.586147   -0.136268
S        0.615987    1.733198   -0.377017
C        0.584431    2.508307    1.305972
H        1.213141    3.402306    1.288467
H       -0.447366    2.795046    1.533009
H        0.955953    1.803516    2.051562
Pd      -0.343765   -0.471631    0.087942
C       -2.434103   -1.223322    0.568994
C       -2.423890    0.142200    0.200690
H       -2.514953   -1.496392    1.617776
H       -2.844002   -1.955474   -0.124063
H       -0.946297   -1.924591    0.428738
H       -2.454658    0.869151    1.012235
C       -2.962794    0.616639   -1.130387
H       -2.822294   -0.138363   -1.911304
H       -4.040246    0.825729   -1.055157
H       -2.469782    1.536654   -1.458386

25
Pd-H-t_043, G=-917.029396 a.u., freq(imag)=i446.49
C       -1.963499    1.818743    0.001760
H       -2.549762    2.728803    0.007787
C       -2.474732    0.603243    0.147070
H       -3.553942    0.516671    0.282193
N       -1.741690   -0.646983    0.143779
C       -2.263789   -1.489473   -0.981838
H       -1.756142   -2.455034   -0.964161
H       -3.344725   -1.647394   -0.872144
H       -2.064615   -0.989540   -1.931028
C       -1.998370   -1.341530    1.447631
H       -1.491505   -2.307562    1.438449
H       -1.609014   -0.732880    2.265335
H       -3.075251   -1.499894    1.591670
Cl      -0.245190    2.121124   -0.224075
Pd       0.435676   -0.334937   -0.113959
C        2.458929   -1.413916   -0.399648
C        2.605342   -0.021194   -0.312015
H        2.442257   -1.899983   -1.371330
H        2.748047   -2.040405    0.441614
H        0.811613   -1.853649   -0.077240
H        2.660357    0.529642   -1.252011
C        3.157938    0.671246    0.905727
H        2.996783    0.092032    1.819821
H        4.241551    0.802654    0.775942
H        2.732391    1.670685    1.037928

25
Pd-H-t_044, G=-556.663045 a.u., freq(imag)=i579.68
C       -1.643672    2.023525   -0.153565
H       -2.011488    3.038105   -0.229230
C       -2.351567    0.923624    0.052831
H       -3.431853    1.008236    0.165683
N       -1.780898   -0.406953    0.139226
C       -2.374029   -1.255683   -0.942043
H       -1.965796   -2.264783   -0.862533
H       -3.466431   -1.299168   -0.839476
H       -2.118596   -0.834758   -1.915801
C       -2.119516   -0.989820    1.475663
H       -1.713155   -2.001133    1.533050
H       -1.679529   -0.374995    2.262464
H       -3.208421   -1.030323    1.611686
F       -0.277964    1.964420   -0.301749
Pd       0.412902   -0.247110   -0.112781
C        2.436459   -1.357874   -0.215396
C        2.556081    0.038697   -0.341377
H        2.487177   -1.984529   -1.102402
H        2.711652   -1.838582    0.721436
H        0.844531   -1.748809    0.009601
H        2.621032    0.439754   -1.354541
C        3.048747    0.934671    0.761478
H        2.921344    0.485601    1.750897
H        4.120418    1.129172    0.612027
H        2.548551    1.909346    0.740690

25
Pd-H-t_045, G=-532.270759 a.u., freq(imag)=i660.74
C       -1.249893    2.041117   -0.177882
H       -1.547235    3.095351   -0.254305
C       -2.209937    1.112001    0.034708
H       -3.268599    1.339904    0.137178
O        0.032533    1.803057   -0.305152
N       -1.821528   -0.296358    0.133640
C       -2.460250   -1.088521   -0.946000
H       -2.146986   -0.689370   -1.911911
H       -2.160049   -2.138057   -0.868782
H       -3.556991   -1.023107   -0.872514
C       -2.212031   -0.849983    1.453014
H       -1.714125   -0.279813    2.238805
H       -3.301568   -0.773932    1.593956
H       -1.916846   -1.901392    1.520823
Pd       0.361758   -0.246252   -0.108727
C        2.270134   -1.440066   -0.159157
C        2.460770   -0.045715   -0.342656
H        2.340161   -2.104661   -1.016579
H        2.554795   -1.892586    0.788771
H        0.692862   -1.818763    0.061195
H        2.576891    0.305212   -1.367978
C        3.028325    0.863468    0.720229
H        2.891469    0.447550    1.724390
H        4.105416    1.016311    0.559571
H        2.537655    1.841201    0.681045

29
Pd-H-t_046, G=-571.929644 a.u., freq(imag)=i514.19
C       -1.551883    1.885877    0.207991
H       -1.928259    2.899110    0.312345
C       -2.339173    0.814429    0.255086
H       -3.408866    0.929971    0.418775
O       -0.186361    1.770741    0.067413
N       -1.840218   -0.542096    0.111224
C       -2.476285   -1.172646   -1.085854
H       -2.204248   -0.609447   -1.979882
H       -2.120329   -2.200385   -1.179673
H       -3.569313   -1.177589   -0.979335
C        0.487802    2.938007   -0.458688
H        0.221638    3.086357   -1.509045
H        0.212333    3.814266    0.135141
H        1.555612    2.749483   -0.359506
C       -2.193913   -1.325076    1.334778
H       -1.836833   -2.350116    1.219019
H       -1.720410   -0.869834    2.206129
H       -3.282597   -1.336772    1.479153
Pd       0.345111   -0.412569   -0.122254
C        2.252840   -1.653060   -0.485758
C        2.515788   -0.288716   -0.267508
H        2.234913   -2.046712   -1.498559
H        2.476652   -2.375326    0.296795
H        0.619062   -1.952561   -0.260379
H        2.658081    0.330956   -1.154192
C        3.100980    0.233686    1.019457
H        2.887349   -0.426577    1.865341
H        4.192440    0.310097    0.917268
H        2.733134    1.236996    1.259373

33
Pd-H-t_047, G=-877.993304 a.u., freq(imag)=i607.48
C       -1.177131    2.144419   -0.152616
H       -1.328622    3.221469   -0.253342
C       -2.207259    1.302386   -0.064130
H       -3.220727    1.699517   -0.093072
N        0.225163    1.746281   -0.097157
P       -1.905551   -0.483698    0.098680
C        0.919527    2.315653   -1.289230
H        0.801852    3.407677   -1.326982
H        1.983231    2.078394   -1.229055
H        0.500575    1.877472   -2.196985
C        0.807646    2.336164    1.145556
H        1.872539    2.104450    1.186695
H        0.681846    3.427645    1.155891
H        0.310230    1.908464    2.017654
C       -2.928073   -1.265787   -1.218532
H       -2.847570   -2.354290   -1.137627
H       -3.980792   -0.979750   -1.121797
H       -2.560901   -0.963240   -2.202893
C       -2.737083   -0.983683    1.665209
H       -3.797649   -0.711001    1.652469
H       -2.650977   -2.067978    1.786918
H       -2.250622   -0.500222    2.516548
Pd       0.426548   -0.517775   -0.081702
C        2.101345   -2.110033   -0.429412
C        2.642662   -0.814996   -0.333457
H        1.946967   -2.557047   -1.408349
H        2.264164   -2.815175    0.384133
H        0.517028   -2.112444   -0.102553
H        2.834909   -0.294661   -1.271647
C        3.453879   -0.377067    0.860816
H        3.096815   -0.832076    1.790436
H        4.501254   -0.680250    0.723387
H        3.459283    0.709871    0.983137

25
Pd-H-t_048, G=-855.261651 a.u., freq(imag)=i542.29
C       -1.705436    1.931363   -0.026420
H       -2.242513    2.879194   -0.026947
C       -2.417226    0.807619    0.128294
H       -3.500610    0.808164    0.254282
N       -1.800205   -0.517938    0.139432
C       -2.358123   -1.320446   -0.981705
H       -1.929887   -2.325616   -0.963620
H       -3.453226   -1.392317   -0.894682
H       -2.106150   -0.833989   -1.925314
C       -2.109867   -1.185336    1.431617
H       -1.685402   -2.192036    1.437294
H       -1.674857   -0.602362    2.244968
H       -3.198999   -1.251252    1.578378
S        0.031121    2.030978   -0.229004
Pd       0.379962   -0.344000   -0.103416
C        2.293446   -1.498417   -0.361040
C        2.511293   -0.101289   -0.321725
H        2.281221   -2.017173   -1.315335
H        2.595814   -2.106556    0.488282
H        0.639112   -1.940594   -0.028175
H        2.614528    0.410611   -1.277053
C        3.163166    0.576935    0.861376
H        2.954595    0.044652    1.795523
H        4.254284    0.603663    0.723431
H        2.813817    1.606959    0.971766

29
Pd-H-t_049, G=-894.920855 a.u., freq(imag)=i298.45
C       -1.830877    1.752835   -0.247604
H       -2.378626    2.687144   -0.335829
C       -2.461870    0.623430    0.065388
H       -3.539828    0.628162    0.234962
N       -1.828401   -0.676862    0.202912
C       -2.427872   -1.602549   -0.812471
H       -2.000859   -2.597531   -0.679743
H       -3.517194   -1.655674   -0.684823
H       -2.198197   -1.237582   -1.814713
C       -2.120390   -1.192538    1.578468
H       -1.691660   -2.190503    1.680241
H       -1.671524   -0.526777    2.317326
H       -3.204532   -1.244460    1.745955
S       -0.099563    1.815591   -0.662867
C        0.518237    3.007847    0.593454
H        0.403443    2.612442    1.603327
H        1.572269    3.184549    0.369070
H       -0.028538    3.947089    0.481445
Pd       0.352831   -0.551384   -0.100905
C        2.246994   -1.820202   -0.367280
C        2.552118   -0.453292   -0.356675
H        2.112869   -2.347297   -1.307514
H        2.502196   -2.437502    0.490687
H        0.526458   -2.094983    0.161528
H        2.643998    0.041871   -1.323001
C        3.241531    0.208555    0.809565
H        3.031332   -0.302109    1.754236
H        4.327689    0.179254    0.645759
H        2.965076    1.261629    0.911146

21
Pd-H-t_050, G=-778.799862 a.u., freq(imag)=i571.28
C       -1.305005    2.183676   -0.156691
H       -1.560479    3.250948   -0.212860
C       -2.388211    1.218195   -0.000218
H       -3.414893    1.571589    0.044035
O       -0.105861    1.867237   -0.228304
P       -1.900134   -0.385827    0.106434
C       -3.325522   -1.515340    0.295035
H       -4.269776   -0.966006    0.320721
H       -3.330604   -2.224556   -0.540791
H       -3.204665   -2.091750    1.219362
Pd       0.426810   -0.309743   -0.100657
C        2.486319   -1.418097   -0.241454
C        2.609690   -0.020306   -0.309652
H        2.524268   -2.007389   -1.154270
H        2.755167   -1.938168    0.676019
H        0.867523   -1.825375   -0.020874
H        2.655470    0.426357   -1.304239
C        3.088476    0.836334    0.829670
H        2.961594    0.347420    1.800220
H        4.159266    1.042945    0.691274
H        2.578271    1.804926    0.841419

17
Pd-H-t_051, G=-795.736533 a.u., freq(imag)=i428.40
C       -2.002008    1.647262   -0.194283
H       -2.553627    2.591423   -0.299015
C       -2.777002    0.403634    0.076949
H       -3.862157    0.474327    0.148397
O       -0.779100    1.635634   -0.299766
S       -2.033135   -1.039601    0.268802
Pd       0.260428   -0.357337   -0.061052
C        2.485035   -1.038757   -0.229476
C        2.331571    0.346878   -0.374028
H        2.591056   -1.668456   -1.109114
H        2.861857   -1.448967    0.705245
H        0.925591   -1.761065    0.098351
H        2.259263    0.735505   -1.391372
C        2.668082    1.344585    0.699093
H        2.668818    0.899383    1.698255
H        3.674097    1.742624    0.503654
H        1.984303    2.199641    0.681739

17
Pd-H-t_052, G=-857.965689 a.u., freq(imag)=i462.42
C       -2.688889    0.736073    0.042437
H       -3.757911    0.847967    0.129730
C       -1.755151    1.684124   -0.183312
H       -2.138570    2.707564   -0.297120
O       -0.461745    1.550259   -0.283081
Cl      -2.131993   -0.961137    0.234143
Pd       0.271594   -0.400881   -0.061913
C        2.410683   -1.073426   -0.131208
C        2.257209    0.310657   -0.365941
H        2.595321   -1.743933   -0.965606
H        2.778140   -1.416306    0.832975
H        0.865498   -1.859418    0.127547
H        2.240683    0.637948   -1.405379
C        2.583808    1.379965    0.643716
H        2.598859    0.986266    1.665126
H        3.572131    1.808578    0.424577
H        1.844411    2.184763    0.586229

17
Pd-H-t_053, G=-497.586840 a.u., freq(imag)=i299.43
C       -2.780814    0.192210    0.126077
H       -3.834808    0.017695    0.267023
C       -2.087851    1.304334   -0.164287
H       -2.663854    2.228452   -0.293757
O       -0.783807    1.399708   -0.309699
F       -2.024632   -1.004968    0.288247
Pd       0.126330   -0.459463   -0.024593
C        2.289711   -0.937532   -0.109502
C        2.017044    0.417026   -0.403770
H        2.512083   -1.631410   -0.914694
H        2.694201   -1.205886    0.863081
H        0.776267   -1.879503    0.223007
H        1.954927    0.694214   -1.455927
C        2.267685    1.556717    0.548622
H        2.342548    1.214133    1.585588
H        3.207984    2.060128    0.282290
H        1.456940    2.288015    0.475175

21
Pd-H-t_054, G=-512.845569 a.u., freq(imag)=i510.87
C       -1.512931    1.869011   -0.143425
H       -1.860107    2.904377   -0.241788
C       -2.407219    0.934053    0.232675
H       -3.443103    1.090673    0.508187
O       -0.237739    1.658789   -0.396611
O       -1.922098   -0.391331    0.439324
C       -2.734353   -1.395330   -0.182524
H       -3.756029   -1.328189    0.211238
H       -2.753984   -1.264522   -1.270604
H       -2.305705   -2.364587    0.078739
Pd       0.235081   -0.329220    0.005045
C        2.219159   -1.346719   -0.039933
C        2.273016    0.012814   -0.433971
H        2.280020   -2.126634   -0.793842
H        2.577723   -1.631320    0.946545
H        0.612983   -1.847804    0.328757
H        2.279395    0.217375   -1.504444
C        2.819582    1.116976    0.436048
H        2.808570    0.842847    1.496162
H        3.857196    1.341612    0.150315
H        2.224478    2.025809    0.303741

25
Pd-H-t_055, G=-818.923019 a.u., freq(imag)=i752.61
C       -0.925242    2.265786   -0.184706
H       -1.034118    3.358413   -0.257125
C       -2.054283    1.505402   -0.007577
H       -3.035502    1.967369    0.060961
O        0.300177    1.847935   -0.281153
C       -2.813224   -1.093300   -1.184001
H       -2.471527   -0.783088   -2.175282
H       -2.709913   -2.180607   -1.100687
H       -3.871350   -0.827655   -1.075757
C       -2.556993   -0.869538    1.665569
H       -2.046090   -0.418918    2.520848
H       -3.619818   -0.603961    1.708670
H       -2.460556   -1.958544    1.732115
P       -1.783636   -0.247190    0.102197
Pd       0.557915   -0.243507   -0.126999
C        2.445156   -1.553153   -0.167979
C        2.713423   -0.166077   -0.315721
H        2.518024   -2.197610   -1.041508
H        2.708016   -2.038303    0.771203
H        0.943643   -1.827094    0.005092
H        2.859983    0.203542   -1.330377
C        3.288426    0.691074    0.784840
H        3.092924    0.263145    1.774428
H        4.377817    0.792022    0.670682
H        2.853933    1.695816    0.752413

21
Pd-H-t_056, G=-835.857520 a.u., freq(imag)=i675.13
C        2.314640    1.244417   -0.216636
H        3.304962    1.624531   -0.438302
C        1.301504    2.030934    0.250556
H        1.536417    3.084564    0.461157
O        0.068740    1.689999    0.473093
S        1.960942   -0.437482   -0.639334
C        2.685165   -1.405870    0.757254
H        2.286424   -1.054482    1.710033
H        2.429472   -2.458006    0.602645
H        3.771633   -1.287605    0.737811
Pd      -0.386645   -0.295942   -0.040524
C       -2.363646   -1.404817    0.017886
C       -2.448576   -0.069351    0.483623
H       -2.379617   -2.220618    0.736232
H       -2.767080   -1.650708   -0.962386
H       -0.842185   -1.788706   -0.435213
H       -2.422044    0.080038    1.562898
C       -3.056771    1.056938   -0.314401
H       -3.058262    0.839303   -1.387778
H       -4.096317    1.228499    0.000106
H       -2.496641    1.982723   -0.148195

21
Pd-H-t_057, G=-897.606798 a.u., freq(imag)=i120.57
C       -2.289918    1.530946    0.002128
H       -2.973111    2.368285   -0.009623
C       -2.666616    0.269396    0.187216
H       -3.713789    0.021441    0.333164
O       -1.793159   -0.786968    0.233072
C       -2.410194   -2.107621    0.282998
H       -2.898238   -2.316583   -0.671934
H       -1.603199   -2.813352    0.464491
H       -3.126852   -2.136146    1.107200
Cl      -0.607632    1.988867   -0.236874
Pd       0.377469   -0.400989   -0.103068
C        2.473897   -1.076506   -0.664291
C        2.488734    0.252423   -0.231177
H        2.384514   -1.316074   -1.720270
H        2.876481   -1.859162   -0.025754
H        0.837643   -1.865551   -0.009014
H        2.406693    1.024652   -0.997523
C        3.008637    0.692104    1.107509
H        3.011409   -0.119927    1.839723
H        4.043189    1.041660    0.978491
H        2.439479    1.536819    1.508171

21
Pd-H-t_058, G=-537.237577 a.u., freq(imag)=i174.83
C       -1.843428    1.894627   -0.091666
H       -2.222547    2.904436   -0.144596
C       -2.525174    0.785311    0.162071
H       -3.595216    0.800651    0.339962
O       -1.897896   -0.437270    0.263380
C       -2.748088   -1.598179    0.041843
H       -3.031837   -1.653347   -1.012034
H       -2.157731   -2.465628    0.330036
H       -3.631161   -1.516996    0.680858
F       -0.480583    1.819427   -0.306077
Pd       0.304362   -0.368063   -0.043252
C        2.408991   -1.264732   -0.047601
C        2.415826    0.091161   -0.391518
H        2.487739   -2.023165   -0.821773
H        2.665522   -1.576019    0.962248
H        0.651797   -1.852110    0.134580
H        2.421745    0.335088   -1.455423
C        2.810965    1.196458    0.545672
H        2.762464    0.893391    1.595228
H        3.846446    1.489340    0.319835
H        2.195970    2.090699    0.395492

29
Pd-H-t_059, G=-858.578521 a.u., freq(imag)=i649.68
C       -1.198230    2.224342    0.160311
H       -1.351802    3.298718    0.232586
C       -2.190392    1.331052    0.228348
H       -3.202385    1.699050    0.379202
O        0.122165    1.858058    0.020564
C       -2.897466   -1.035566   -1.313891
H       -2.570904   -0.568633   -2.246893
H       -2.792049   -2.120664   -1.411144
H       -3.951600   -0.795207   -1.140061
C        1.021567    2.920376   -0.378559
H        0.826413    3.206536   -1.415819
H        0.895365    3.778404    0.287741
H        2.030691    2.524815   -0.279119
C       -2.604529   -1.217487    1.572171
H       -2.492227   -2.304602    1.513464
H       -2.094654   -0.862346    2.471675
H       -3.669959   -0.974075    1.642085
P       -1.849127   -0.443998    0.080718
Pd       0.505638   -0.407719   -0.136369
C        2.296768   -1.878238   -0.464775
C        2.715167   -0.544588   -0.264894
H        2.279670   -2.282511   -1.474558
H        2.468786   -2.607570    0.326111
H        0.779797   -1.977929   -0.283811
H        2.931337    0.042704   -1.158374
C        3.335020   -0.075104    1.025257
H        3.014211   -0.681088    1.878357
H        4.429696   -0.147886    0.955241
H        3.102394    0.974146    1.237196

21
Pd-H-t_060, G=-835.839537 a.u., freq(imag)=i283.60
C       -1.972308    1.706039    0.012003
H       -2.571154    2.614311    0.017357
C       -2.591467    0.558211    0.297630
H       -3.642425    0.450430    0.548358
O       -1.863004   -0.643139    0.392175
C       -2.580266   -1.795970   -0.074471
H       -2.742660   -1.739065   -1.156373
H       -1.974735   -2.667044    0.173692
H       -3.545607   -1.856025    0.442191
S       -0.262354    1.900710   -0.347021
Pd       0.288638   -0.427908   -0.015623
C        2.277797   -1.372384   -0.323250
C        2.363273    0.035627   -0.359361
H        2.242650   -1.941202   -1.247467
H        2.662136   -1.908788    0.540114
H        0.605509   -1.984768    0.199605
H        2.356077    0.510173   -1.338901
C        2.992558    0.836687    0.755332
H        2.897859    0.329152    1.720705
H        4.063672    0.975370    0.546630
H        2.535527    1.825734    0.840395

25
Pd-H-t_061, G=-875.498428 a.u., freq(imag)=i52.61
C       -2.280561    1.092562    0.574678
H       -3.043736    1.800676    0.879516
C       -2.602599   -0.187969    0.382432
H       -3.613820   -0.560350    0.522731
O       -1.696115   -1.135080   -0.028409
C       -2.138259   -2.521357    0.054993
H       -3.130440   -2.606117   -0.394804
H       -1.417858   -3.104196   -0.513988
H       -2.153426   -2.837704    1.100709
S       -0.614425    1.708040    0.449947
C       -0.716897    2.749720   -1.066585
H       -1.433073    3.555086   -0.889877
H        0.274764    3.181667   -1.222283
H       -1.012755    2.152704   -1.929878
Pd       0.417508   -0.501131   -0.196849
C        2.529102   -0.666560   -0.952877
C        2.486559    0.319930    0.030521
H        2.421525   -0.413389   -2.004302
H        2.977208   -1.632018   -0.737133
H        0.915164   -1.929966   -0.536856
H        2.353358    1.349393   -0.299718
C        2.993670    0.135727    1.432728
H        3.049876   -0.918611    1.716812
H        4.004645    0.562749    1.496265
H        2.376828    0.671768    2.160660

21
Pd-H-t_062, G=-1101.773200 a.u., freq(imag)=i499.92
C       -1.718725    2.072543   -0.057838
H       -2.195491    3.053381   -0.076380
C       -2.573991    0.929580    0.060755
H       -3.649525    1.082870    0.116600
S       -0.057892    2.064200   -0.172273
P       -1.854219   -0.597976    0.119202
C       -3.114644   -1.914169    0.252956
H       -4.123708   -1.498037    0.307198
H       -3.032893   -2.575771   -0.617571
H       -2.911732   -2.515395    1.146667
Pd       0.436405   -0.396044   -0.087051
C        2.472899   -1.511933   -0.393908
C        2.654720   -0.124279   -0.311394
H        2.431996   -1.997936   -1.364974
H        2.748766   -2.143666    0.447789
H        0.787462   -1.949005   -0.076276
H        2.703499    0.426050   -1.251459
C        3.229645    0.558786    0.902705
H        3.044327   -0.005137    1.821917
H        4.317989    0.644484    0.774642
H        2.844804    1.575470    1.024870

25
Pd-H-t_063, G=-1203.679863 a.u., freq(imag)=i660.59
C       -1.664498    2.216780   -0.012915
H       -2.034944    3.235550   -0.017036
C       -2.403005    1.118040    0.107042
H       -3.478752    1.261334    0.211772
P       -1.731205   -0.582560    0.106168
C       -2.665573   -1.427291   -1.237710
H       -2.389960   -2.486407   -1.250731
H       -3.745824   -1.343052   -1.080430
H       -2.404831   -0.988676   -2.204642
C       -2.392395   -1.320416    1.658895
H       -2.111147   -2.377358    1.698324
H       -1.959858   -0.813535    2.525669
H       -3.483707   -1.241395    1.699644
Cl       0.100421    2.199142   -0.193498
Pd       0.604474   -0.316233   -0.128138
C        2.544303   -1.618840   -0.369003
C        2.830230   -0.241714   -0.302611
H        2.534412   -2.115377   -1.336528
H        2.785519   -2.251541    0.484088
H        0.991717   -1.862318   -0.138524
H        2.951715    0.284921   -1.250011
C        3.419877    0.413715    0.917878
H        3.161435   -0.118780    1.838503
H        4.515835    0.415728    0.829214
H        3.109899    1.458986    1.012544

25
Pd-H-t_064, G=-1141.913565 a.u., freq(imag)=i745.73
C       -1.402926    2.255031   -0.031910
H       -1.733664    3.294917   -0.036900
C       -2.328077    1.275450    0.101280
H       -3.386101    1.513023    0.204556
P       -1.765872   -0.431371    0.103532
C       -2.716482   -1.290885   -1.230684
H       -2.488211   -2.361585   -1.221578
H       -3.795654   -1.153648   -1.097174
H       -2.423015   -0.879341   -2.200295
C       -2.460097   -1.200638    1.635946
H       -2.235155   -2.271890    1.651613
H       -1.999109   -0.734224    2.510937
H       -3.546093   -1.062120    1.689083
S        0.327138    2.068329   -0.205359
Pd       0.551161   -0.332955   -0.120027
C        2.419366   -1.657317   -0.326939
C        2.740386   -0.278698   -0.309616
H        2.411061   -2.190395   -1.274170
H        2.675303   -2.267411    0.537383
H        0.827851   -1.944885   -0.080313
H        2.890591    0.206276   -1.272873
C        3.405192    0.379577    0.877418
H        3.132086   -0.114508    1.816279
H        4.499851    0.329636    0.777715
H        3.126534    1.434289    0.956778

29
Pd-H-t_065, G=-1181.571459 a.u., freq(imag)=i635.68
C       -1.435840    2.192847   -0.232312
H       -1.711834    3.243580   -0.298453
C       -2.333543    1.234672    0.018587
H       -3.378506    1.514380    0.154090
P       -1.860399   -0.524075    0.155852
C       -2.894649   -1.391642   -1.097455
H       -2.733432   -2.470514   -1.009753
H       -3.957843   -1.177406   -0.946639
H       -2.601775   -1.076945   -2.102675
C       -2.564066   -1.057708    1.772231
H       -2.399491   -2.132461    1.896659
H       -2.061460   -0.533001    2.589145
H       -3.639194   -0.854668    1.818836
S        0.282742    1.868864   -0.622456
C        1.119262    2.959771    0.596229
H        2.185997    2.931571    0.365652
H        0.755288    3.980901    0.458951
H        0.940259    2.620069    1.617020
Pd       0.472942   -0.540764   -0.125412
C        2.190293   -2.119463   -0.297852
C        2.693055   -0.806689   -0.339482
H        2.043377   -2.669378   -1.223865
H        2.364781   -2.727983    0.587758
H        0.578448   -2.129715    0.057086
H        2.875003   -0.377523   -1.324399
C        3.452005   -0.203747    0.816419
H        3.119860   -0.604583    1.779472
H        4.520879   -0.436255    0.709979
H        3.367334    0.886119    0.843441

17
Pd-H-t_066, G=-1180.958261 a.u., freq(imag)=i704.09
C       -2.809920   -0.119905    0.196967
H       -3.861663   -0.370356    0.339406
C       -2.558310    1.180158    0.010340
H       -3.270112    1.992932   -0.014440
S       -1.723517   -1.485450    0.251615
Cl      -0.889481    1.765567   -0.239854
Pd       0.370536   -0.386573   -0.089419
C        2.559862   -1.047702   -0.315518
C        2.417475    0.359861   -0.326583
H        2.712773   -1.573125   -1.255007
H        3.012750   -1.522206    0.553805
H        1.197932   -1.755338   -0.029840
H        2.394063    0.846385   -1.301509
C        2.829062    1.221790    0.842119
H        2.729342    0.686922    1.792364
H        3.879989    1.529172    0.736726
H        2.228694    2.135299    0.899506

21
Pd-H-t_067, G=-1158.845355 a.u., freq(imag)=i679.14
C        2.503799    0.785977   -0.524646
C        2.712189   -0.539202   -0.384911
S        0.876264    1.487985   -0.376959
S        1.560963   -1.790699    0.001567
C        0.992298    2.364943    1.239029
H        1.739654    3.158452    1.159076
H        0.015145    2.808389    1.448535
H        1.266249    1.663371    2.028071
H        3.291966    1.479500   -0.802098
H        3.730574   -0.901136   -0.534039
Pd      -0.442465   -0.495463    0.105990
C       -2.654824   -0.893727    0.534468
C       -2.421268    0.457055    0.191694
H       -2.800136   -1.164165    1.576953
H       -3.158277   -1.541010   -0.180992
H       -1.303532   -1.817774    0.420987
H       -2.344296    1.166562    1.015328
C       -2.835977    1.030532   -1.143962
H       -2.799070    0.273040   -1.933932
H       -3.865993    1.413222   -1.092910
H       -2.191805    1.862815   -1.444252

21
Pd-H-t_068, G=-1220.605260 a.u., freq(imag)=i434.23
C       -2.624091    0.744852    0.244977
H       -3.704032    0.746644    0.375632
C       -2.025249    1.883988   -0.089122
H       -2.545559    2.822235   -0.241872
S       -1.814312   -0.791866    0.639807
C       -2.611664   -1.929029   -0.568954
H       -2.193903   -2.919316   -0.375630
H       -3.686312   -1.944269   -0.374291
H       -2.402881   -1.618926   -1.592842
Cl      -0.290197    2.055190   -0.337313
Pd       0.484226   -0.375690   -0.004483
C        2.539882   -1.429227   -0.336350
C        2.647600   -0.035537   -0.416441
H        2.462695   -2.022371   -1.243621
H        2.897994   -1.949282    0.549821
H        0.912551   -1.871267    0.139149
H        2.603046    0.408341   -1.411958
C        3.249780    0.809040    0.673986
H        3.174919    0.333519    1.656328
H        4.315920    0.959904    0.451749
H        2.795951    1.803636    0.722570

23
Pd-H-t_069, G=-1035.957738 a.u., freq(imag)=i68.54
C       -1.708045    0.806380   -0.092141
C       -2.031362   -0.530319    0.105117
C       -3.366185   -0.920409    0.176088
C       -4.359448    0.052295    0.045522
C       -4.020917    1.392896   -0.152939
C       -2.681435    1.781607   -0.224063
H       -3.620314   -1.963702    0.330209
H       -5.401252   -0.245576    0.099446
H       -4.798067    2.143029   -0.254383
H       -2.387031    2.814246   -0.378259
F       -0.382718    1.187582   -0.162517
Cl      -0.760695   -1.758188    0.278203
Pd       1.324642   -0.422445   -0.099949
C        3.564515   -0.212399   -0.548800
C        2.991790    1.031129   -0.287622
H        3.668835   -0.571211   -1.569002
H        4.181577   -0.698577    0.203180
H        2.290551   -1.600516   -0.024581
H        2.632862    1.604654   -1.144781
C        3.153344    1.787509    0.998344
H        3.467319    1.144739    1.825100
H        3.921486    2.560623    0.851360
H        2.233243    2.313592    1.275559

25
Pd-H-t_070, G=-1012.633709 a.u., freq(imag)=i77.23
C       -4.086647    1.341944   -0.068024
C       -4.788143    0.124409    0.104409
C       -4.251391   -1.137160    0.242105
C       -2.730889    1.585389   -0.146411
C       -2.885680   -1.497163    0.241116
C       -1.600997    0.707217   -0.083787
C       -1.777320   -0.700384    0.099512
H       -4.712238    2.227025   -0.153298
H       -5.871756    0.199861    0.131944
H       -4.947594   -1.961285    0.367894
H       -2.452433    2.626918   -0.282836
H       -2.659942   -2.553053    0.367929
F       -0.611905   -1.427252    0.150878
S       -0.056812    1.432432   -0.230236
Pd       1.515560   -0.490629   -0.099421
C        3.588789   -0.386587   -0.861993
C        3.335318    0.751808   -0.080617
H        3.426611   -0.368536   -1.936843
H        4.258798   -1.158579   -0.495427
H        2.374682   -1.769765    0.089850
H        2.984132    1.644963   -0.596350
C        3.889836    0.960710    1.298480
H        4.167501    0.020009    1.781427
H        4.790501    1.586485    1.218029
H        3.184850    1.500156    1.938170

23
Pd-H-t_071, G=-974.198663 a.u., freq(imag)=i673.53
C       -1.710904    0.767605   -0.114720
C       -1.920164   -0.597019    0.087258
C       -3.274552   -0.974418    0.212395
C       -4.305688   -0.041301    0.136068
C       -4.031518    1.314900   -0.068816
C       -2.704243    1.727349   -0.197110
H       -3.498963   -2.025046    0.371522
H       -5.334365   -0.376518    0.237649
H       -4.834319    2.043190   -0.128558
H       -2.434616    2.766469   -0.357604
F       -0.395669    1.227464   -0.249088
S       -0.627989   -1.804671    0.186918
Pd       1.236466   -0.347533   -0.103304
C        3.530693   -0.454384   -0.198909
C        3.021844    0.867086   -0.306257
H        3.905844   -0.944010   -1.095317
H        4.037585   -0.743176    0.721294
H        2.427504   -1.423843   -0.005445
H        2.935576    1.283527   -1.310400
C        3.091551    1.863306    0.822542
H        3.125639    1.367922    1.798421
H        3.991486    2.488909    0.728562
H        2.227935    2.537921    0.808296

27
Pd-H-t_072, G=-1013.857435 a.u., freq(imag)=i584.18
C        1.650999   -0.970933    0.117130
C        1.949602    0.366338   -0.137661
C        3.289850    0.702388   -0.375453
C        4.278645   -0.280497   -0.330950
C        3.939402   -1.609171   -0.062854
C        2.608103   -1.968718    0.161592
H        3.548219    1.732780   -0.600387
H        5.312840   -0.008989   -0.515301
H        4.708425   -2.374406   -0.035222
H        2.313864   -2.993037    0.363448
F        0.333822   -1.339286    0.329663
S        0.679936    1.637926   -0.203900
C        0.747438    2.326813    1.505640
H        1.730521    2.776564    1.657988
H       -0.021959    3.100695    1.558301
H        0.558161    1.553195    2.250519
Pd      -1.305866    0.232080   -0.246646
C       -3.588273    0.169566   -0.691358
C       -3.071707   -1.068974   -0.274637
H       -3.761790    0.352562   -1.748964
H       -4.181543    0.764959    0.000201
H       -2.373177    1.300816   -0.657512
H       -2.793683   -1.777674   -1.056993
C       -3.275617   -1.639134    1.101228
H       -3.508625   -0.867780    1.841113
H       -4.115676   -2.347890    1.072971
H       -2.399782   -2.206790    1.434933

29
Pd-H-t_073, G=-1069.427925 a.u., freq(imag)=i451.32
C        4.633116   -0.378356    0.428383
C        3.933348   -1.550545    0.430077
C        2.571268   -1.750548    0.050705
C        4.139610    0.902183    0.034256
C        1.585805   -0.838134   -0.188430
C        2.859168    1.317803   -0.190481
C        1.582445    0.619721   -0.067040
H        5.686168   -0.424829    0.691862
H        4.470389   -2.456583    0.696323
H        2.274331   -2.792001   -0.039225
H        4.901118    1.667901   -0.095771
H        2.762158    2.352292   -0.500899
N        0.454241    1.280293    0.061632
C        0.501408    2.740134    0.233137
H        0.679273    3.244022   -0.726424
H       -0.457591    3.079442    0.617976
H        1.282280    3.040626    0.940693
Cl       0.032012   -1.574000   -0.668212
Pd      -1.464614    0.356481   -0.067636
C       -3.750169    0.691709    0.004149
C       -3.411731   -0.661829   -0.139628
H       -4.032895    1.277710   -0.866052
H       -4.115333    1.056926    0.961793
H       -2.330859    1.619292    0.254710
H       -3.414254   -1.066306   -1.152674
C       -3.530455   -1.660878    0.982027
H       -3.442682   -1.188278    1.964924
H       -4.515472   -2.145386    0.926445
H       -2.781147   -2.454569    0.902835

29
Pd-H-t_074, G=-709.070297 a.u., freq(imag)=i577.34
C        4.591637   -0.610212    0.045210
C        3.839288   -1.741439   -0.098407
C        2.418193   -1.831859   -0.159449
C        4.116164    0.730638    0.165609
C        1.484527   -0.848653   -0.095724
C        2.845822    1.239732    0.167804
C        1.548444    0.597714    0.048593
H        5.670669   -0.732548    0.072810
H        4.364866   -2.688678   -0.175828
H        2.001948   -2.829405   -0.274567
H        4.899516    1.477310    0.273822
H        2.796477    2.315842    0.277179
N        0.417521    1.274298    0.067235
C        0.452627    2.734460    0.213332
H        0.997002    3.208295   -0.613656
H       -0.566327    3.114398    0.207723
H        0.921492    3.032722    1.159919
F        0.192450   -1.328543   -0.190200
Pd      -1.455724    0.276391   -0.117151
C       -3.756945    0.432563   -0.241517
C       -3.281527   -0.890819   -0.276615
H       -4.062377    0.918744   -1.164727
H       -4.217521    0.813357    0.668101
H       -2.491051    1.451437   -0.072340
H       -3.172400   -1.350948   -1.260280
C       -3.364245   -1.833498    0.893319
H       -3.432447   -1.303733    1.848100
H       -4.259847   -2.462273    0.788338
H       -2.505298   -2.513467    0.922566

37
Pd-H-t_075, G=-743.739235 a.u., freq(imag)=i396.69
C        3.619413   -1.428242   -0.942690
C        2.270138   -1.633965   -0.505299
C        1.373399   -0.761900    0.043646
C        4.452237   -0.387381   -0.652078
C        1.585943    0.683964    0.231087
C        4.132696    0.755184    0.145520
C        2.909225    1.206439    0.543071
H        4.042385   -2.253592   -1.509583
H        1.923316   -2.648406   -0.664327
H        5.477172   -0.453561   -1.006697
H        4.981042    1.364349    0.449933
C        0.661977    2.902490    0.391174
H        1.480722    3.312777   -0.211684
H       -0.267392    3.384631    0.094837
H        0.848967    3.146386    1.445813
H        2.906631    2.118969    1.131407
C       -0.368744   -2.529179   -0.079132
H       -0.307228   -2.528958   -1.169045
H        0.246590   -3.342631    0.326936
H       -1.401293   -2.710456    0.220718
C       -0.043955   -1.237329    1.946646
H        0.222317   -0.262115    2.354362
H       -1.068560   -1.473772    2.239744
H        0.635018   -2.000736    2.347276
N        0.527692    1.455822    0.200319
N        0.038673   -1.207290    0.449844
Pd      -1.301727    0.491370   -0.206420
C       -3.406861    0.762936   -1.087248
C       -3.204611   -0.536419   -0.600009
H       -3.283729    0.976291   -2.145302
H       -4.049135    1.450625   -0.541644
H       -2.082465    1.788643   -0.636090
H       -2.919210   -1.295859   -1.327986
C       -3.865969   -1.030874    0.663401
H       -4.061521   -0.215930    1.367248
H       -4.828299   -1.499246    0.415139
H       -3.269761   -1.794480    1.174589

27
Pd-H-t_076, G=-645.781182 a.u., freq(imag)=i483.37
C        3.831176   -1.474058   -0.052586
C        2.553690   -1.919989   -0.157154
C        1.463692   -0.972187   -0.112045
C        1.787464    0.504320    0.056818
C        3.186246    0.890923    0.159275
C        4.147762   -0.061844    0.105950
H        4.655310   -2.180741   -0.087323
H        2.303967   -2.968507   -0.277215
H        3.457946    1.932169    0.277652
H        5.192742    0.222055    0.182522
O        0.273567   -1.328603   -0.207309
N        0.746518    1.281971    0.094196
C        0.833578    2.728048    0.250218
H        0.345164    3.189809   -0.614330
H        0.255565    3.006296    1.137594
H        1.850524    3.111928    0.342320
Pd      -1.159111    0.316589   -0.104981
C       -3.447398    0.471615   -0.246288
C       -2.973330   -0.851608   -0.301251
H       -3.731552    0.983328   -1.161957
H       -3.911235    0.841136    0.665760
H       -2.139907    1.544720   -0.026652
H       -2.848766   -1.292163   -1.291529
C       -3.077686   -1.821901    0.845545
H       -3.158582   -1.314748    1.811681
H       -3.976199   -2.439985    0.710197
H       -2.221195   -2.503273    0.868587

29
Pd-H-t_077, G=-684.687573 a.u., freq(imag)=i653.50
C        3.632566   -1.818625   -0.103782
C        2.240959   -1.861595   -0.170159
C        1.259617   -0.848072   -0.111704
C        4.479589   -0.726652    0.044986
C        1.515269    0.609775    0.042318
C        4.082023    0.610331    0.163556
C        2.817928    1.180913    0.163366
H        4.119762   -2.789709   -0.180721
H        1.793987   -2.845579   -0.289961
H        5.547708   -0.925877    0.072860
H        4.894703    1.327316    0.274992
O        0.031888   -1.224805   -0.201092
N        0.409509    1.354446    0.060757
H        2.826344    2.259223    0.275478
C        0.510582    2.798568    0.204769
H        0.990959    3.085930    1.153107
H        1.089040    3.254875   -0.613450
H       -0.490637    3.227663    0.190153
Pd      -1.391830    0.299587   -0.112421
C       -3.649477    0.382850   -0.190236
C       -3.124337   -0.930683   -0.280946
H       -4.029697    0.866868   -1.086528
H       -4.135373    0.694844    0.732551
H       -2.487048    1.472237   -0.023122
H       -3.048222   -1.362719   -1.278885
C       -3.188838   -1.924343    0.854178
H       -3.255464   -1.424175    1.826280
H       -4.068680   -2.575499    0.746489
H       -2.300153   -2.563886    0.857499

33
Pd-H-t_078, G=-724.327994 a.u., freq(imag)=i518.80
C       -3.875660    1.468314   -0.427464
C       -2.471589    1.664304   -0.284661
C       -1.467427    0.776387   -0.001231
C       -4.613421    0.351881   -0.148326
C       -1.555146   -0.684563    0.143249
C       -4.110257   -0.882957    0.346216
C       -2.818365   -1.313711    0.477748
H       -4.419792    2.347514   -0.761981
H       -2.162892    2.688966   -0.454850
H       -5.690318    0.420111   -0.272693
H       -4.866803   -1.602593    0.651212
O       -0.167191    1.224980    0.127471
N       -0.445094   -1.384449    0.040858
H       -2.713532   -2.311666    0.887505
C       -0.494237   -2.846184    0.148357
H        0.458042   -3.255714   -0.182349
H       -0.657901   -3.164861    1.186818
H       -1.288462   -3.270152   -0.477535
C        0.106600    2.640566    0.172674
H       -0.512215    3.116771    0.937654
H        1.156817    2.726295    0.442698
H       -0.065207    3.097026   -0.806394
Pd       1.397202   -0.379246   -0.155614
C        3.631996   -0.620848   -0.670937
C        3.307290    0.682159   -0.256252
H        3.701760   -0.853045   -1.730234
H        4.209666   -1.264941   -0.010370
H        2.339293   -1.610034   -0.395763
H        3.122076    1.416525   -1.041494
C        3.708499    1.221057    1.093546
H        3.837048    0.422127    1.829968
H        4.663687    1.757054    1.004537
H        2.980921    1.938797    1.488208

37
Pd-H-t_079, G=-1030.378920 a.u., freq(imag)=i127.71
C       -3.865941    1.172979   -0.970985
C       -2.515049    1.475255   -0.597908
C       -1.544798    0.678988   -0.054489
C       -4.610087    0.097292   -0.582172
C       -1.645962   -0.761173    0.220287
C       -4.186621   -0.964245    0.280793
C       -2.925423   -1.323387    0.650203
H       -4.365057    1.935376   -1.563720
H       -2.230351    2.502667   -0.810980
H       -5.651843    0.072763   -0.891155
H       -4.987572   -1.583166    0.679796
C       -0.654425   -2.933472    0.483488
H       -1.525741   -3.382805   -0.006141
H        0.243457   -3.428612    0.123081
H       -0.729613   -3.109346    1.565166
H       -2.850725   -2.168943    1.326903
C        0.306435    2.945751   -0.593583
H        0.205288    2.793878   -1.671939
H       -0.425464    3.686689   -0.255953
H        1.306609    3.345063   -0.396240
C        0.081912    1.821918    2.077302
H       -0.112449    0.936226    2.688381
H        1.050265    2.236703    2.374856
H       -0.699081    2.567025    2.259187
N       -0.555582   -1.495257    0.191489
P        0.146767    1.341847    0.294128
Pd       1.357114   -0.646887   -0.222893
C        3.475339   -0.964820   -1.013135
C        3.322034    0.348442   -0.562028
H        3.363528   -1.204623   -2.066064
H        4.036712   -1.681515   -0.420148
H        1.968246   -2.072896   -0.578900
H        3.090708    1.104712   -1.310524
C        3.956052    0.842385    0.717302
H        4.044875    0.046180    1.462624
H        4.967433    1.212053    0.499444
H        3.400331    1.672991    1.162616

27
Pd-H-t_080, G=-968.750524 a.u., freq(imag)=i247.37
C        1.666498   -0.933133   -0.069072
C        1.820033    0.553285    0.068015
C        3.175555    1.084380    0.152766
C        4.245687    0.253171    0.111768
C        4.083249   -1.175843   -0.014267
C        2.845199   -1.742685   -0.103147
H        3.332144    2.150791    0.238929
H        5.249607    0.661711    0.171072
H        4.968813   -1.803612   -0.040943
H        2.725765   -2.816355   -0.201506
N        0.729721    1.274872    0.102211
C        0.744379    2.726647    0.257205
H        1.729294    3.157400    0.435719
H        0.310474    3.167630   -0.647065
H        0.082261    2.979738    1.090873
S        0.158709   -1.656014   -0.172223
Pd      -1.188979    0.374190   -0.100255
C       -3.450035    0.648899   -0.417194
C       -3.112516   -0.702662   -0.277770
H       -3.579230    1.083548   -1.404144
H       -3.930102    1.176643    0.403146
H       -1.990661    1.736962   -0.102686
H       -2.967395   -1.274548   -1.194409
C       -3.411412   -1.498245    0.968116
H       -3.450134   -0.867070    1.860971
H       -4.392685   -1.979072    0.851953
H       -2.682323   -2.297258    1.131408

29
Pd-H-t_081, G=-1007.662939 a.u., freq(imag)=i530.68
C        4.674625   -0.400056    0.051751
C        3.958645   -1.543540   -0.240527
C        2.565881   -1.737525   -0.258306
C        4.120472    0.847226    0.394991
C        1.486467   -0.869459   -0.083090
C        2.805839    1.261356    0.413010
C        1.571582    0.597218    0.073389
H        5.759309   -0.471684    0.049979
H        4.542163   -2.436109   -0.459190
H        2.262956   -2.764080   -0.451700
H        4.839118    1.611431    0.687810
H        2.678847    2.286125    0.742071
N        0.448463    1.295976   -0.052240
C        0.505789    2.756218    0.004098
H        1.314501    3.157965   -0.621839
H       -0.438478    3.157411   -0.358428
H        0.655609    3.122254    1.031589
S       -0.087713   -1.610381   -0.103334
Pd      -1.427670    0.349413   -0.130657
C       -3.664399    0.623636   -0.326458
C       -3.301816   -0.734841   -0.200833
H       -3.897038    1.033480   -1.305120
H       -4.150976    1.123355    0.508001
H       -2.322962    1.691381   -0.127462
H       -3.228433   -1.314215   -1.120103
C       -3.575352   -1.527670    1.057174
H       -3.556400   -0.889137    1.946634
H       -4.568318   -1.997603    0.999038
H       -2.839316   -2.324683    1.196764

33
Pd-H-t_082, G=-1047.317688 a.u., freq(imag)=i360.16
C       -4.485026   -0.334372   -0.845938
C       -3.721639   -1.456948   -0.981413
C       -2.404621   -1.678416   -0.463792
C       -4.121778    0.867926   -0.157725
C       -1.487102   -0.790535    0.026296
C       -2.895001    1.293080    0.255944
C       -1.582314    0.674095    0.079162
H       -5.498368   -0.369945   -1.237174
H       -4.174590   -2.314183   -1.472221
H       -2.081220   -2.716604   -0.487667
H       -4.945181    1.549623    0.044226
H       -2.876557    2.251683    0.764889
N       -0.484247    1.391826    0.070867
C       -0.581616    2.857486    0.116274
H       -0.799416    3.205325    1.135243
H        0.372314    3.282890   -0.186332
H       -1.361296    3.232187   -0.556522
S        0.085450   -1.517051    0.556640
C       -0.072720   -1.404233    2.388533
H        0.868783   -1.770472    2.804500
H       -0.238325   -0.372450    2.701560
H       -0.892268   -2.048430    2.712913
Pd       1.426332    0.451700   -0.019501
C        3.682320    0.759478   -0.319473
C        3.353290   -0.599996   -0.221881
H        4.060741    1.294760    0.546545
H        3.938125    1.185026   -1.286922
H        2.217701    1.771902   -0.372895
H        3.478295   -1.068738    0.754224
C        3.353812   -1.527052   -1.412435
H        3.137782   -0.995664   -2.344388
H        4.346913   -1.987122   -1.509878
H        2.632190   -2.341030   -1.296697

27
Pd-H-t_083, G=-1030.962034 a.u., freq(imag)=i662.92
C        1.799367   -0.865627   -0.057439
C        1.780289    0.549548    0.064108
C        3.090094    1.116784    0.161637
C        4.242195    0.340362    0.143869
C        4.189468   -1.051769    0.026984
C        2.935484   -1.656884   -0.075625
H        3.185915    2.191884    0.252235
H        5.206093    0.838079    0.222481
H        5.092022   -1.653929    0.013214
H        2.839340   -2.734319   -0.171170
N        0.629090    1.271388    0.091365
C        0.763198    2.712356    0.230759
H        1.317446    3.168453   -0.607537
H       -0.226298    3.169066    0.260325
H        1.287840    2.995255    1.159005
Cl       0.215804   -1.708635   -0.198365
Pd      -1.205850    0.319131   -0.117384
C       -3.433260    0.768760   -0.364767
C       -3.162536   -0.613929   -0.250518
H       -3.629292    1.196682   -1.344505
H       -3.921329    1.280904    0.462952
H       -2.116393    1.627537   -0.131297
H       -3.110456   -1.183679   -1.178293
C       -3.496369   -1.399800    0.995225
H       -3.444557   -0.773579    1.892012
H       -4.515505   -1.807987    0.926608
H       -2.815627   -2.246130    1.130892

35
Pd-H-t_084, G=-705.263361 a.u., freq(imag)=i427.63
C       -3.140450   -0.791828    0.204090
C       -1.809760   -0.410953    0.066991
C       -1.425894    0.953381   -0.077086
C       -2.492532    1.900320   -0.064240
C       -3.817583    1.504664    0.077349
C       -4.164967    0.158034    0.212879
H       -3.392652   -1.844941    0.305570
H       -2.266706    2.955624   -0.162475
H       -4.594782    2.266216    0.083173
H       -5.200375   -0.148606    0.323561
C        0.212297    2.668942   -0.410713
H        1.284735    2.786593   -0.578870
H       -0.301374    3.102630   -1.286650
H       -0.055194    3.297650    0.458265
C       -0.732595   -2.226479    1.301703
H        0.093826   -2.940339    1.275486
H       -0.603164   -1.553371    2.150868
H       -1.676562   -2.774558    1.421637
N       -0.111042    1.273240   -0.219841
N       -0.733434   -1.426254    0.047386
C       -0.884518   -2.325602   -1.128711
H       -0.059637   -3.042001   -1.147313
H       -1.836451   -2.871728   -1.084936
H       -0.862483   -1.723579   -2.038610
Pd       1.168324   -0.366775   -0.114004
C        3.395872   -0.638393   -0.330986
C        3.031406    0.715536   -0.186389
H        3.594999   -1.046552   -1.317700
H        3.903348   -1.146447    0.485476
H        2.040519   -1.715555   -0.042419
H        2.946998    1.304885   -1.098278
C        3.319566    1.486584    1.081526
H        3.347276    0.825046    1.953752
H        4.295246    1.989105    1.007686
H        2.565810    2.257421    1.264697

29
Pd-H-t_085, G=-684.687573 a.u., freq(imag)=i653.50
C        3.632566   -1.818625   -0.103782
C        2.240958   -1.861595   -0.170158
C        1.259617   -0.848072   -0.111704
C        4.479589   -0.726653    0.044986
C        1.515269    0.609775    0.042318
C        4.082023    0.610331    0.163555
C        2.817928    1.180913    0.163365
H        4.119762   -2.789709   -0.180719
H        1.793986   -2.845580   -0.289960
H        5.547708   -0.925877    0.072860
H        4.894704    1.327316    0.274990
O        0.031888   -1.224805   -0.201092
N        0.409509    1.354446    0.060758
C        0.510582    2.798568    0.204770
H        1.089038    3.254875   -0.613450
H       -0.490637    3.227663    0.190157
H        0.990961    3.085929    1.153107
H        2.826344    2.259223    0.275475
Pd      -1.391830    0.299587   -0.112421
C       -3.649477    0.382850   -0.190237
C       -3.124337   -0.930683   -0.280947
H       -4.029696    0.866868   -1.086529
H       -4.135373    0.694844    0.732549
H       -2.487048    1.472237   -0.023122
H       -3.048221   -1.362719   -1.278885
C       -3.188838   -1.924342    0.854178
H       -3.255465   -1.424175    1.826280
H       -4.068680   -2.575499    0.746488
H       -2.300153   -2.563886    0.857499

31
Pd-H-t_086, G=-685.847617 a.u., freq(imag)=i658.20
C       -2.729043    1.641565   -0.038027
C       -1.639751    0.787694   -0.032187
C       -1.756366   -0.629984    0.066383
C       -3.085874   -1.120653    0.145420
C       -4.187372   -0.263970    0.136344
C       -4.028056    1.115767    0.046603
H       -2.592381    2.715093   -0.110465
H       -3.248813   -2.189769    0.215881
H       -5.185511   -0.691484    0.199687
H       -4.883879    1.783408    0.037759
C       -0.807573   -2.835625    0.185728
H        0.168908   -3.322622    0.209878
H       -1.348933   -3.129658    1.101907
H       -1.370304   -3.253766   -0.667962
C       -0.090272    2.643403   -0.296456
H        0.987704    2.781271   -0.376042
H       -0.577633    2.995368   -1.213086
H       -0.471733    3.207942    0.562382
N       -0.631984   -1.401224    0.089174
O       -0.309826    1.248979   -0.119017
Pd       1.153134   -0.392480   -0.113898
C        3.382578   -0.762534   -0.401033
C        3.068545    0.608556   -0.226739
H        3.588847   -1.138323   -1.400251
H        3.914126   -1.284278    0.393963
H        2.137113   -1.650232   -0.178378
H        3.005375    1.213540   -1.132050
C        3.409867    1.348200    1.045685
H        3.400973    0.678640    1.912181
H        4.411000    1.799256    0.977536
H        2.703403    2.161924    1.243963

35
Pd-H-t_087, G=-991.911396 a.u., freq(imag)=i674.77
C       -3.296519   -0.436065    0.206277
C       -1.925300   -0.194629    0.067060
C       -1.402744    1.134974   -0.076002
C       -2.377012    2.182746   -0.062187
C       -3.730767    1.914216    0.079819
C       -4.218456    0.606692    0.215730
H       -3.649962   -1.461458    0.309446
H       -2.058390    3.213737   -0.157460
H       -4.428952    2.749196    0.086881
H       -5.280796    0.412780    0.326830
C        0.355466    2.718951   -0.425542
H        1.429698    2.756447   -0.609766
H       -0.138630    3.181399   -1.297257
H        0.145869    3.369026    0.442939
C       -0.948572   -2.549835    1.536987
H       -0.260667   -3.401444    1.522777
H       -0.742417   -1.947656    2.426054
H       -1.977617   -2.921930    1.592228
N       -0.065411    1.346722   -0.219889
C       -1.150142   -2.659894   -1.340269
H       -0.462924   -3.512091   -1.358872
H       -2.175368   -3.027707   -1.221653
H       -1.073804   -2.126991   -2.291999
P       -0.692950   -1.508122    0.031686
Pd       1.269916   -0.290026   -0.133492
C        3.548513   -0.614027   -0.276130
C        3.212218    0.753753   -0.174136
H        3.799264   -1.032170   -1.247763
H        4.034033   -1.103241    0.566567
H        2.260235   -1.579500   -0.089855
H        3.171333    1.321760   -1.102493
C        3.468985    1.542101    1.089889
H        3.426321    0.899482    1.976080
H        4.466013    2.006648    1.061003
H        2.738744    2.345769    1.221871

29
Pd-H-t_088, G=-1007.662863 a.u., freq(imag)=i527.56
C        4.146465    0.864053   -0.027908
C        4.668600   -0.432095    0.138814
C        3.929713   -1.597822    0.164617
C        2.838594    1.295283   -0.089140
C        2.540898   -1.770521    0.027124
C        1.578555    0.601312    0.013384
C        1.481089   -0.869199   -0.090914
H        4.887980    1.656809   -0.116741
H        5.748875   -0.519295    0.222836
H        4.491589   -2.523603    0.275131
H        2.742228    2.363877   -0.241409
H        2.222142   -2.810329    0.012665
S       -0.087876   -1.580328   -0.336521
N        0.447387    1.285371    0.149593
C        0.508321    2.733186    0.347079
H        0.761351    3.264003   -0.583716
H       -0.467996    3.083017    0.675837
H        1.249025    3.011179    1.109646
Pd      -1.427623    0.363737   -0.082715
C       -3.663687    0.659904   -0.255176
C       -3.302266   -0.704427   -0.278729
H       -3.893761    1.174765   -1.183494
H       -4.151812    1.065574    0.628010
H       -2.321815    1.699246    0.056324
H       -3.227796   -1.178860   -1.256157
C       -3.579124   -1.630878    0.883719
H       -3.559962   -1.094517    1.838279
H       -4.573203   -2.089034    0.773092
H       -2.844817   -2.439858    0.934576

31
Pd-H-t_089, G=-1008.847683 a.u., freq(imag)=i620.54
C       -1.725908   -0.753075   -0.159583
C       -1.763464    0.672293   -0.039623
C       -3.060705    1.251905   -0.199605
C       -4.182529    0.474997   -0.454833
C       -4.107144   -0.918796   -0.574212
C       -2.859591   -1.521200   -0.428191
H       -3.173779    2.327199   -0.130677
H       -5.143177    0.972108   -0.573901
H       -4.989711   -1.513608   -0.786942
H       -2.754824   -2.599470   -0.527022
N       -0.636568    1.386079    0.216090
C       -0.776155    2.827377    0.341971
H       -1.508566    3.104682    1.118301
H        0.182570    3.261923    0.626135
H       -1.100246    3.309929   -0.597037
S       -0.152646   -1.578430    0.046834
C       -0.207622   -2.051736    1.827942
H       -0.998916   -2.791722    1.969015
H        0.758834   -2.491678    2.089034
H       -0.398369   -1.170108    2.441379
Pd       1.207780    0.429146    0.078751
C        3.447766    0.835996    0.061955
C        3.153007   -0.533163   -0.120227
H        3.776371    1.191430    1.034831
H        3.812525    1.417013   -0.782675
H        2.079797    1.776973    0.099375
H        3.233858   -1.174144    0.757572
C        3.322384   -1.219145   -1.457048
H        3.146647   -0.526879   -2.287273
H        4.344392   -1.613145   -1.558121
H        2.632811   -2.061581   -1.567781

31
Pd-H-t_090, G=-1070.639408 a.u., freq(imag)=i417.76
C        1.729824   -0.996509   -0.085409
C        1.847904    0.388441    0.061005
C        3.147261    0.902935    0.190185
C        4.263992    0.071271    0.173838
C        4.108990   -1.307429    0.026033
C        2.832360   -1.848155   -0.105115
H        3.291340    1.972049    0.304912
H        5.253958    0.503776    0.276281
H        4.973228   -1.963474    0.011892
H        2.688079   -2.916825   -0.221647
N        0.688535    1.299355    0.079671
C        0.785914    2.262792   -1.065575
H       -0.077812    2.928637   -1.040324
H        1.700668    2.862553   -1.000973
H        0.788009    1.706200   -2.004338
C        0.653069    2.050118    1.377353
H       -0.212834    2.713484    1.376556
H        0.565532    1.339873    2.201363
H        1.560049    2.649404    1.514115
Cl       0.136777   -1.771909   -0.259737
Pd      -1.276854    0.283588   -0.114024
C       -3.548273    0.624844   -0.331091
C       -3.221294   -0.736982   -0.248735
H       -3.722640    1.086201   -1.299179
H       -4.004274    1.122479    0.522090
H       -2.128841    1.596261   -0.049276
H       -3.119517   -1.278291   -1.190187
C       -3.478382   -1.569779    0.979891
H       -3.489267   -0.966594    1.892647
H       -4.461324   -2.051744    0.881666
H       -2.742207   -2.371360    1.093063

31
Pd-H-t_091, G=-710.278088 a.u., freq(imag)=i572.45
C        1.555091   -1.049169   -0.123299
C        1.798721    0.310519    0.050091
C        3.140273    0.699505    0.172231
C        4.165613   -0.243854    0.120056
C        3.872622   -1.598443   -0.055927
C        2.546933   -2.013098   -0.180522
H        3.388319    1.747100    0.308609
H        5.196013    0.082097    0.216970
H        4.670231   -2.332887   -0.097040
H        2.276776   -3.054393   -0.319070
N        0.695411    1.281258    0.098490
C        0.823421    2.264588   -1.022959
H       -0.020101    2.956049   -0.983001
H        1.756283    2.834789   -0.942621
H        0.810815    1.731045   -1.974973
C        0.696178    2.002309    1.410171
H       -0.148345    2.693267    1.432345
H        0.594642    1.278466    2.220652
H        1.623959    2.569541    1.548743
F        0.244074   -1.483703   -0.249558
Pd      -1.245231    0.228659   -0.118314
C       -3.541538    0.422447   -0.226984
C       -3.084875   -0.907033   -0.305988
H       -3.842990    0.942353   -1.132929
H       -3.991157    0.781955    0.696594
H       -2.250405    1.430592   -0.033123
H       -2.984538   -1.336316   -1.304459
C       -3.175980   -1.886415    0.832368
H       -3.240090   -1.388678    1.804534
H       -4.078052   -2.501633    0.705356
H       -2.324034   -2.575303    0.837034

33
Pd-H-t_092, G=-724.344526 a.u., freq(imag)=i456.53
C       -3.542463   -1.931503    0.240730
C       -2.230687   -1.862078    0.627015
C       -1.236216   -0.833375    0.433425
C       -4.323291   -0.975901   -0.463855
C       -1.538460    0.523575   -0.032446
C       -3.943074    0.286315   -0.841067
C       -2.711262    0.957786   -0.600462
H       -4.052255   -2.860459    0.485188
H       -1.810910   -2.734428    1.121459
H       -5.335527   -1.279919   -0.716285
H       -4.687647    0.882607   -1.361762
O       -0.040901   -1.144272    0.716572
N       -0.421424    1.455621    0.152421
C       -0.437303    1.953686    1.569355
H       -0.397142    1.109120    2.258845
H        0.436951    2.587081    1.729496
H       -1.349735    2.535347    1.753850
H       -2.721781    1.990777   -0.931128
C       -0.401385    2.615225   -0.777756
H        0.534318    3.152375   -0.622037
H       -0.440766    2.259912   -1.809072
H       -1.228630    3.311531   -0.589416
Pd       1.449300    0.241139    0.029132
C        3.683669    0.062486   -0.383160
C        3.107979   -1.138455    0.073747
H        4.248758    0.686528    0.303718
H        3.936813    0.172544   -1.435176
H        2.485582    1.286838   -0.531163
H        3.197957   -1.356986    1.138481
C        2.823470   -2.318749   -0.816785
H        2.719558   -2.028418   -1.866719
H        3.652670   -3.035872   -0.742255
H        1.915293   -2.840231   -0.498066

31
Pd-H-t_093, G=-685.879294 a.u., freq(imag)=i640.22
C        3.685452   -1.724645   -0.066198
C        2.341798   -2.053402   -0.182457
C        1.332663   -1.057992   -0.129811
C        1.762513    0.282032    0.044242
C        3.117254    0.603207    0.159024
C        4.089913   -0.393683    0.105401
H        4.432670   -2.514019   -0.110242
H        2.022165   -3.082887   -0.316540
H        3.421640    1.639256    0.290915
H        5.141478   -0.138294    0.195271
O        0.061945   -1.384013   -0.238429
N        0.714949    1.325625    0.096255
C        0.746604    2.051872    1.392291
H        1.701077    2.578536    1.529466
H       -0.068706    2.779320    1.419345
H        0.618475    1.334554    2.204790
C        0.865157    2.286467   -1.027636
H        1.824589    2.818713   -0.967879
H        0.822519    1.739315   -1.971021
H        0.050276    3.014350   -0.993643
Pd      -1.192579    0.252786   -0.111116
C       -3.438873    0.392291   -0.175569
C       -2.943152   -0.929466   -0.314956
H       -3.812376    0.916646   -1.051459
H       -3.904768    0.686995    0.762662
H       -2.226491    1.487020    0.008770
H       -2.871849   -1.324821   -1.328120
C       -3.010277   -1.965827    0.779948
H       -3.097087   -1.505172    1.769970
H       -3.879947   -2.622336    0.632529
H       -2.109552   -2.587729    0.764480

35
Pd-H-t_094, G=-725.537642 a.u., freq(imag)=i466.08
C       -2.610082    1.840153   -0.005867
C       -1.557669    0.924565   -0.065462
C       -1.801045   -0.451985    0.067917
C       -3.117488   -0.885584    0.250502
C       -4.173520    0.022184    0.309834
C       -3.915289    1.384889    0.182891
H       -2.427440    2.903173   -0.099617
H       -3.326482   -1.946094    0.345458
H       -5.187102   -0.336768    0.454101
H       -4.725907    2.105058    0.229810
C       -0.831968   -2.264200   -1.234152
H        0.007973   -2.959459   -1.285861
H       -1.769108   -2.833019   -1.212242
H       -0.825877   -1.621154   -2.115968
C        0.017322    2.702982   -0.583947
H        1.082501    2.770269   -0.795735
H       -0.555329    2.989001   -1.470499
H       -0.235406    3.349869    0.260925
N       -0.692810   -1.420727   -0.005642
C       -0.669933   -2.293301    1.209700
H       -1.588429   -2.885154    1.291953
H        0.180837   -2.972843    1.139519
H       -0.564967   -1.669764    2.099133
O       -0.238166    1.323692   -0.254778
Pd       1.220181   -0.346775   -0.109845
C        3.506305   -0.624175   -0.219853
C        3.123890    0.724133   -0.124099
H        3.755579   -1.051595   -1.187300
H        3.944257   -1.122310    0.642669
H        2.143888   -1.611747   -0.041155
H        3.070052    1.284678   -1.058661
C        3.293960    1.530736    1.138037
H        3.297859    0.898050    2.030660
H        4.252198    2.067252    1.099808
H        2.510662    2.287380    1.250569

39
Pd-H-t_095, G=-1031.599485 a.u., freq(imag)=i612.01
C        1.550164   -1.055267   -0.049988
C        1.952745    0.290246    0.002424
C        3.321600    0.602317   -0.044860
C        4.282291   -0.399430   -0.145971
C        3.876819   -1.734170   -0.193615
C        2.522553   -2.059341   -0.140844
H        3.640112    1.640478   -0.006171
H        5.336205   -0.142799   -0.186416
H        4.614217   -2.527497   -0.268765
H        2.235585   -3.104993   -0.167172
N        0.118341   -1.427506    0.041724
P        0.680049    1.596483    0.129315
C       -0.256386   -2.371215   -1.051672
H        0.309136   -3.308412   -0.997917
H       -1.317349   -2.608457   -0.962370
H       -0.070824   -1.896465   -2.016984
C       -0.124813   -2.067600    1.369410
H       -1.182912   -2.316021    1.462262
H        0.467542   -2.984390    1.481318
H        0.150297   -1.369798    2.162522
C        1.085703    2.832070   -1.175112
H        0.374778    3.661759   -1.112153
H        2.099636    3.227235   -1.056095
H        0.994430    2.370451   -2.162019
C        1.017652    2.486777    1.707496
H        2.041742    2.873466    1.733535
H        0.318857    3.323459    1.804909
H        0.869543    1.811571    2.554579
Pd      -1.274917    0.366101   -0.102031
C       -3.529987    0.809869   -0.548771
C       -3.296466   -0.573745   -0.446699
H       -3.609048    1.268913   -1.531223
H       -4.074732    1.316830    0.246196
H       -2.210820    1.659335   -0.201025
H       -3.138914   -1.110718   -1.381958
C       -3.799058   -1.386965    0.720478
H       -3.775564   -0.821543    1.657925
H       -4.840920   -1.686449    0.539784
H       -3.230843   -2.312566    0.855195

33
Pd-H-t_096, G=-1047.309488 a.u., freq(imag)=i197.86
C        3.886322   -1.786915   -0.070018
C        2.519526   -1.908614   -0.147671
C        1.448693   -0.947696   -0.101658
C        4.674527   -0.620696    0.084184
C        1.655427    0.474282    0.047565
C        4.211301    0.667453    0.189575
C        2.869169    1.123684    0.169925
H        4.437476   -2.721607   -0.137258
H        2.159892   -2.927308   -0.267210
H        5.750951   -0.765502    0.121446
H        4.957380    1.449405    0.302428
N        0.456661    1.354490    0.072957
C        0.493302    2.312256   -1.081246
H        0.513207    1.747548   -2.015101
H       -0.409011    2.922744   -1.051579
H        1.368530    2.971619   -1.035992
H        2.799324    2.202374    0.271744
C        0.383078    2.100805    1.372092
H       -0.521054    2.709105    1.368983
H        0.330087    1.384798    2.194227
H        1.249578    2.757239    1.516695
S       -0.105863   -1.645698   -0.239616
Pd      -1.489405    0.300483   -0.107951
C       -3.749693    0.429599   -0.351160
C       -3.330884   -0.903380   -0.244457
H       -3.933900    0.871051   -1.325956
H       -4.245635    0.909777    0.488195
H       -2.353020    1.629990   -0.025491
H       -3.178991   -1.451462   -1.173756
C       -3.561101   -1.736807    0.991193
H       -3.619537   -1.122491    1.894804
H       -4.513877   -2.273949    0.884939
H       -2.779605   -2.489637    1.127828

31
Pd-H-t_097, G=-1008.865479 a.u., freq(imag)=i504.62
C        1.604784   -1.033606   -0.091849
C        1.848814    0.343951    0.056356
C        3.158956    0.825544    0.174035
C        4.247256   -0.042204    0.147274
C        4.018704   -1.413938   -0.000317
C        2.721706   -1.896416   -0.117695
H        3.338545    1.891162    0.287166
H        5.256732    0.347658    0.239173
H        4.854917   -2.108133   -0.024127
H        2.543807   -2.961733   -0.232708
N        0.717888    1.302440    0.085880
C        0.829347    2.257465   -1.052985
H       -0.017146    2.946437   -1.026474
H        1.763706    2.832133   -1.001168
H        0.808194    1.695100   -1.988048
C        0.708574    2.046388    1.377256
H       -0.138333    2.735045    1.387057
H        0.602031    1.331803    2.195223
H        1.637015    2.615729    1.517153
S       -0.014177   -1.725725   -0.240849
Pd      -1.240210    0.308149   -0.103223
C       -3.458552    0.617826   -0.316640
C       -3.112932   -0.752137   -0.274072
H       -3.666292    1.094600   -1.270179
H       -3.954705    1.067351    0.540142
H       -2.093738    1.682118   -0.014332
H       -3.024044   -1.270365   -1.227402
C       -3.421496   -1.623426    0.921686
H       -3.424819   -1.044690    1.851420
H       -4.414823   -2.081270    0.803989
H       -2.690747   -2.429962    1.025498

35
Pd-H-t_098, G=-1048.529493 a.u., freq(imag)=i280.55
C        1.674774    0.873430   -0.180299
C        1.842280   -0.515894   -0.081217
C        3.140351   -1.038869   -0.155642
C        4.241806   -0.203751   -0.330821
C        4.065749    1.175945   -0.445011
C        2.782436    1.709886   -0.376821
H        3.302195   -2.108762   -0.077951
H        5.236111   -0.635698   -0.386296
H        4.918327    1.830406   -0.595427
H        2.630191    2.779875   -0.483123
N        0.694730   -1.431488    0.092074
C        0.816781   -2.160016    1.395243
H       -0.039031   -2.826679    1.508833
H        1.739518   -2.750398    1.432711
H        0.822865   -1.437139    2.212885
C        0.655556   -2.417239   -1.037476
H       -0.200878   -3.077667   -0.897800
H        0.548288   -1.878286   -1.980332
H        1.569701   -3.020340   -1.070101
S        0.052051    1.646420   -0.099049
C        0.082206    2.386451    1.587562
H        0.876666    3.134163    1.630793
H       -0.883061    2.877173    1.734031
H        0.234556    1.621024    2.349475
Pd      -1.259242   -0.399727    0.084707
C       -3.527351   -0.684137    0.266937
C       -3.204033    0.643864   -0.042152
H       -3.734507   -0.974264    1.292826
H       -3.939954   -1.333182   -0.501442
H       -2.055356   -1.758754    0.215810
H       -3.158152    1.345536    0.790596
C       -3.425962    1.241171   -1.409557
H       -3.380827    0.484414   -2.198668
H       -4.423699    1.700431   -1.440646
H       -2.701298    2.028225   -1.636928

25
Pd-H-t_099, G=-1050.029007 a.u., freq(imag)=i58.36
C       -3.621135    1.853175   -0.198116
C       -4.564690    0.805877   -0.018139
C       -4.305302   -0.530041    0.161652
C       -2.252441    1.805225   -0.239766
C       -3.045047   -1.181785    0.210392
C       -1.319823    0.704793   -0.120505
C       -1.782291   -0.661065    0.090514
H       -4.051120    2.844153   -0.322125
H       -5.609564    1.104134   -0.023971
H       -5.161535   -1.187219    0.284378
H       -1.729577    2.746093   -0.390655
H       -3.095422   -2.256508    0.365834
O       -0.093083    0.988029   -0.207163
Cl      -0.482032   -1.874524    0.220111
Pd       1.542997   -0.435930   -0.101903
C        3.687198    0.034123   -0.640827
C        3.031217    1.188826   -0.213746
H        3.734950   -0.220929   -1.695811
H        4.414477   -0.450754    0.004613
H        2.610022   -1.538747    0.016969
H        2.550101    1.805952   -0.973040
C        3.238618    1.832271    1.127131
H        3.661135    1.139528    1.860151
H        3.935822    2.673771    1.007306
H        2.304262    2.247597    1.517754

25
Pd-H-t_100, G=-689.665224 a.u., freq(imag)=i106.54
C       -3.719878    1.613699   -0.212300
C       -4.578295    0.505368    0.022922
C       -4.224695   -0.804098    0.245896
C       -2.349696    1.677542   -0.280017
C       -2.919870   -1.357934    0.293377
C       -1.351995    0.648992   -0.137010
C       -1.722779   -0.727031    0.127944
H       -4.230378    2.561974   -0.362712
H       -5.641765    0.727918    0.025857
H       -5.031566   -1.513040    0.407273
H       -1.904821    2.650091   -0.473931
H       -2.847303   -2.425785    0.485411
O       -0.131325    0.964043   -0.245160
F       -0.625944   -1.551201    0.232980
Pd       1.468262   -0.497918   -0.083411
C        3.580733   -0.213978   -0.713908
C        3.061292    0.981300   -0.190318
H        3.538801   -0.416551   -1.780861
H        4.325688   -0.771914   -0.153040
H        2.490339   -1.630082    0.119279
H        2.603058    1.681222   -0.889755
C        3.430537    1.538486    1.153295
H        3.821808    0.773468    1.829371
H        4.208699    2.302218    1.009976
H        2.579365    2.039121    1.625210

29
Pd-H-t_101, G=-704.929805 a.u., freq(imag)=i55.39
C        3.584437   -1.910844   -0.141899
C        4.486547   -0.830097    0.003601
C        4.167419    0.500281    0.136244
C        2.211732   -1.903594   -0.189773
C        2.892290    1.118256    0.162166
C        1.256164   -0.833767   -0.113190
C        1.633137    0.572344    0.058888
H        4.043726   -2.892580   -0.230078
H        5.542751   -1.083922    0.011428
H        5.000775    1.190275    0.237720
H        1.717495   -2.864022   -0.309802
H        2.937190    2.194555    0.281745
O        0.516668    1.379604    0.114381
O        0.030707   -1.149735   -0.198659
C        0.648141    2.809765    0.311880
H        1.149431    3.010666    1.262318
H        1.194617    3.253879   -0.524277
H       -0.369355    3.191502    0.338140
Pd      -1.474091    0.372325   -0.123601
C       -3.647935    0.076764   -0.594160
C       -3.062910   -1.129641   -0.200318
H       -3.725430    0.338594   -1.645573
H       -4.316935    0.602841    0.081082
H       -2.446209    1.569799   -0.025894
H       -2.660887   -1.774674   -0.981894
C       -3.273334   -1.773235    1.140230
H       -3.619032   -1.060653    1.894286
H       -4.034320   -2.559639    1.035474
H       -2.358772   -2.259946    1.493197

27
Pd-H-t_102, G=-932.393732 a.u., freq(imag)=i591.76
C        3.674397   -1.929491   -0.070938
C        2.337830   -2.188629   -0.132018
C        1.387334   -1.104427   -0.092730
C        1.928230    0.282818    0.028757
C        3.351045    0.483976    0.085959
C        4.192637   -0.585703    0.037653
H        4.381637   -2.753397   -0.105547
H        1.944506   -3.195856   -0.216427
H        3.746659    1.491257    0.168476
H        5.267074   -0.439813    0.081176
O        0.147078   -1.332491   -0.160130
C        1.420831    3.152403    0.235364
H        2.023592    3.386490   -0.649490
H        0.604700    3.874869    0.309457
H        2.050603    3.233365    1.128228
P        0.708260    1.468510    0.098923
Pd      -1.299622    0.318320   -0.100163
C       -3.630591    0.334655   -0.269178
C       -3.082966   -0.960078   -0.307200
H       -3.935879    0.816683   -1.194539
H       -4.126017    0.682202    0.635360
H       -2.406839    1.454988   -0.061367
H       -2.905573   -1.395510   -1.291698
C       -3.118814   -1.921018    0.849730
H       -3.254384   -1.411427    1.808527
H       -3.960067   -2.614782    0.711892
H       -2.207532   -2.526543    0.888227

33
Pd-H-t_103, G=-1010.992117 a.u., freq(imag)=i672.67
C        3.502291   -2.304524   -0.114644
C        2.138459   -2.221669   -0.161370
C        1.246053   -1.077910   -0.107251
C        4.471536   -1.267674    0.004671
C        1.699206    0.306122    0.025646
C        4.244172    0.080144    0.104802
C        2.993677    0.762485    0.113922
H        3.909891   -3.310722   -0.178850
H        1.588400   -3.154286   -0.257632
H        5.509082   -1.591549    0.017588
H        5.118818    0.719745    0.189392
O        0.011055   -1.354882   -0.182374
C        0.697239    2.749732   -1.267639
H        0.655660    2.245375   -2.236959
H       -0.062274    3.537989   -1.258516
H        1.682453    3.210224   -1.140287
H        3.103994    1.841838    0.208252
C        0.585340    2.505088    1.628051
H       -0.175618    3.289334    1.692603
H        0.472059    1.846110    2.493241
H        1.574844    2.973165    1.655766
P        0.306098    1.549046    0.076146
Pd      -1.547495    0.135228   -0.124826
C       -3.865653    0.032816   -0.257457
C       -3.246520   -1.236374   -0.294378
H       -4.237991    0.468464   -1.181769
H       -4.391558    0.338726    0.645557
H       -2.784720    1.159763   -0.086041
H       -3.080950   -1.677433   -1.277810
C       -3.238851   -2.189489    0.871927
H       -3.364406   -1.670915    1.827832
H       -4.064589   -2.907145    0.767086
H       -2.309936   -2.768273    0.901685

23
Pd-H-t_104, G=-949.338567 a.u., freq(imag)=i502.23
C       -1.538634    0.831981   -0.114374
C       -1.922727   -0.625923    0.084313
C       -3.312510   -0.960378    0.173456
C       -4.253280    0.023250    0.086238
C       -3.893634    1.420222   -0.098299
C       -2.600548    1.818068   -0.194110
H       -3.593089   -1.999318    0.312188
H       -5.306455   -0.231576    0.155830
H       -4.693802    2.151807   -0.160058
H       -2.310787    2.853796   -0.334021
O       -0.341846    1.158180   -0.205561
S       -0.723738   -1.776418    0.197491
Pd       1.222940   -0.395258   -0.079345
C        3.539313   -0.366658   -0.261931
C        2.967646    0.913977   -0.335107
H        3.837226   -0.879374   -1.172913
H        4.039827   -0.684007    0.650657
H        2.311774   -1.525015    0.005463
H        2.781406    1.318295   -1.331293
C        3.001328    1.909800    0.792418
H        3.141311    1.430712    1.765969
H        3.840091    2.601456    0.630541
H        2.090109    2.516288    0.816507

25
Pd-H-t_105, G=-988.275042 a.u., freq(imag)=i693.01
C       -3.651794    1.777907   -0.144906
C       -4.552935    0.716657    0.019149
C       -4.225054   -0.623645    0.166463
C       -2.270456    1.758567   -0.199637
C       -2.966299   -1.237139    0.188314
C       -1.319850    0.694182   -0.111439
C       -1.665877   -0.726100    0.071524
H       -4.100194    2.764886   -0.244858
H       -5.609862    0.970665    0.032189
H       -5.062953   -1.308416    0.283521
H       -1.777947    2.718464   -0.335601
H       -2.996328   -2.316624    0.320301
O       -0.093547    1.043459   -0.202211
S       -0.364876   -1.877500    0.153277
Pd       1.460062   -0.375029   -0.096131
C        3.731405   -0.271369   -0.190153
C        3.106779    0.996004   -0.301784
H        4.143451   -0.738708   -1.081385
H        4.246442   -0.524644    0.734985
H        2.672601   -1.425898    0.000566
H        2.983729    1.398627   -1.307166
C        3.090573    2.009557    0.816072
H        3.199925    1.532824    1.795945
H        3.913048    2.729855    0.695469
H        2.152684    2.574918    0.811709

29
Pd-H-t_106, G=-1027.924261 a.u., freq(imag)=i509.72
C       -3.577800   -1.978846    0.389807
C       -4.495886   -1.008461   -0.102071
C       -4.216582    0.264923   -0.527266
C       -2.218857   -1.904269    0.528056
C       -2.954423    0.919551   -0.573013
C       -1.278455   -0.842052    0.225289
C       -1.696128    0.482405   -0.228635
H       -4.023831   -2.923242    0.692600
H       -5.536657   -1.319495   -0.138577
H       -5.055338    0.863271   -0.872400
H       -1.712180   -2.782013    0.921057
H       -3.000979    1.939827   -0.948830
O       -0.057497   -1.124865    0.390957
S       -0.368709    1.707642   -0.447322
C       -0.567604    2.720163    1.081399
H       -0.460070    2.104244    1.974870
H        0.223120    3.473188    1.048579
H       -1.541938    3.212459    1.060155
Pd       1.528877    0.271595   -0.025742
C        3.819396    0.060297    0.007015
C        3.151085   -1.134033    0.332108
H        4.248959    0.670424    0.797030
H        4.268670    0.175730   -0.976969
H        2.692290    1.290186   -0.338545
H        3.026086   -1.359133    1.391832
C        3.020476   -2.300137   -0.611242
H        3.121009   -1.997942   -1.658123
H        3.809703   -3.032456   -0.391283
H        2.060805   -2.809033   -0.476436

23
Pd-H-t_107, G=-1011.572388 a.u., freq(imag)=i624.87
C       -1.863318    0.655238   -0.072714
C       -1.762623   -0.744906    0.098711
C       -3.013887   -1.404569    0.248376
C       -4.217157   -0.713744    0.225008
C       -4.255099    0.677014    0.051587
C       -3.055417    1.369561   -0.099465
H       -2.984523   -2.481891    0.382723
H       -5.146152   -1.266226    0.343772
H       -5.198470    1.213562    0.033769
H       -3.041773    2.446642   -0.236523
O       -0.645844   -1.430053    0.127013
Cl      -0.322737    1.565098   -0.270598
Pd       1.165360   -0.452437   -0.089473
C        3.383456   -0.911322   -0.255822
C        3.108452    0.473622   -0.253604
H        3.592685   -1.417204   -1.194487
H        3.836622   -1.364767    0.623623
H        2.021614   -1.778544    0.005536
H        3.071599    0.971276   -1.222938
C        3.409417    1.356927    0.933423
H        3.357839    0.800628    1.874862
H        4.421727    1.776632    0.842788
H        2.712580    2.198846    0.993701

23
Pd-H-t_108, G=-651.203896 a.u., freq(imag)=i681.79
C       -1.698035    0.694456   -0.124245
C       -1.736060   -0.693673    0.108088
C       -3.041308   -1.219847    0.270348
C       -4.167693   -0.403376    0.198376
C       -4.060553    0.972640   -0.036773
C       -2.790143    1.533592   -0.202400
H       -3.129549   -2.286967    0.452394
H       -5.150753   -0.849473    0.328389
H       -4.944024    1.600720   -0.091203
H       -2.644920    2.593737   -0.387509
O       -0.658083   -1.449224    0.170128
F       -0.414484    1.254621   -0.290821
Pd       1.114710   -0.411686   -0.084682
C        3.366993   -0.697858   -0.145683
C        2.957225    0.648829   -0.311231
H        3.699855   -1.261300   -1.014227
H        3.823681   -0.998771    0.795763
H        2.137488   -1.615757    0.074060
H        2.919221    1.030560   -1.332404
C        3.099482    1.687171    0.773461
H        3.101383    1.235414    1.770660
H        4.041269    2.241029    0.649290
H        2.285260    2.418976    0.726851

27
Pd-H-t_109, G=-666.460338 a.u., freq(imag)=i457.80
C        2.378310   -1.915756   -0.157949
C        1.369548   -0.931337   -0.108930
C        1.810117    0.409964    0.037059
C        3.151057    0.756790    0.134643
C        4.124834   -0.249478    0.084791
C        3.728099   -1.579015   -0.061372
H        2.062084   -2.948763   -0.271094
H        3.453838    1.792592    0.246940
H        5.175274    0.014855    0.159408
H        4.477111   -2.366252   -0.101435
O        0.088593   -1.245441   -0.189894
O        0.760028    1.351114    0.071444
C        1.082978    2.728904    0.244233
H        0.136303    3.267395    0.250512
H        1.607732    2.883348    1.194081
H        1.707420    3.081884   -0.584427
Pd      -1.194637    0.377314   -0.095576
C       -3.423954    0.404659   -0.154505
C       -2.874536   -0.890094   -0.308900
H       -3.810555    0.931340   -1.022386
H       -3.873844    0.684720    0.794988
H       -2.187733    1.620149    0.010258
H       -2.777747   -1.267866   -1.326655
C       -2.875468   -1.941594    0.770839
H       -3.002230   -1.503774    1.766338
H       -3.696458   -2.652374    0.599586
H       -1.932771   -2.497342    0.748533

31
Pd-H-t_110, G=-972.526987 a.u., freq(imag)=i749.12
C        3.544841   -2.155911   -0.070488
C        2.174796   -2.337696   -0.166426
C        1.281323   -1.231465   -0.120808
C        1.862931    0.063887    0.026347
C        3.256034    0.223288    0.121146
C        4.105911   -0.874502    0.074088
H        4.198516   -3.024969   -0.108877
H        1.744451   -3.328675   -0.278896
H        3.677400    1.221625    0.232943
H        5.181708   -0.745729    0.147536
O       -0.012788   -1.438136   -0.212262
C        1.018272    2.389825    1.619124
H        2.062112    2.720859    1.655468
H        0.363990    3.266670    1.664101
H        0.817200    1.758763    2.489161
C        1.148043    2.617632   -1.251435
H        2.188726    2.942251   -1.141284
H        1.030440    2.132296   -2.224215
H        0.494331    3.495443   -1.216902
P        0.672791    1.425393    0.079831
Pd      -1.309081    0.204030   -0.125049
C       -3.604740    0.308151   -0.186184
C       -3.092857   -1.010922   -0.300549
H       -4.003089    0.795803   -1.073340
H       -4.086782    0.602919    0.744939
H       -2.472278    1.349415   -0.037755
H       -3.008306   -1.422400   -1.306102
C       -3.122457   -2.019903    0.820242
H       -3.207640   -1.535320    1.799270
H       -3.977443   -2.702175    0.705494
H       -2.207765   -2.622256    0.810983

25
Pd-H-t_111, G=-988.270699 a.u., freq(imag)=i403.62
C       -4.022753    1.301917   -0.055787
C       -4.687509    0.096826    0.113016
C       -4.094665   -1.168787    0.235797
C       -2.647704    1.558174   -0.144414
C       -2.758457   -1.519292    0.218797
C       -1.528327    0.717157   -0.095648
C       -1.563949   -0.745039    0.072746
H       -4.652268    2.186549   -0.131786
H       -5.773156    0.133458    0.155404
H       -4.784742   -2.000934    0.363724
H       -2.395436    2.607978   -0.277208
H       -2.532522   -2.576627    0.333530
O       -0.475809   -1.414155    0.096876
S        0.030297    1.472587   -0.248122
Pd       1.401673   -0.499480   -0.083579
C        3.612724   -0.804869   -0.269228
C        3.268753    0.562283   -0.246788
H        3.822118   -1.298475   -1.213517
H        4.083200   -1.252579    0.602513
H        2.204446   -1.872743    0.036172
H        3.192035    1.070733   -1.206994
C        3.551488    1.448768    0.943983
H        3.543221    0.881272    1.880120
H        4.543377    1.911691    0.836155
H        2.816876    2.254794    1.026636

27
Pd-H-t_112, G=-989.463547 a.u., freq(imag)=i664.44
C       -1.879508    0.294135   -0.248025
C       -1.378697   -0.955686    0.212962
C       -2.348016   -1.973353    0.431133
C       -3.694843   -1.754037    0.186277
C       -4.159726   -0.516479   -0.288689
C       -3.240031    0.502383   -0.510145
H       -1.990074   -2.933709    0.790972
H       -4.402680   -2.561552    0.360574
H       -5.215129   -0.358410   -0.488358
H       -3.568802    1.467524   -0.889363
O       -0.109050   -1.198085    0.430292
S       -0.702964    1.619897   -0.523857
C       -0.901335    2.632349    1.003674
H       -0.163581    3.437946    0.962756
H       -1.908736    3.054955    1.015174
H       -0.739678    2.017979    1.890527
Pd       1.263092    0.302162   -0.038345
C        3.530145    0.244985   -0.032240
C        2.931827   -0.963843    0.399977
H        3.977990    0.909533    0.702294
H        3.976170    0.291072   -1.023683
H        2.404021    1.376954   -0.405848
H        2.853989   -1.119095    1.475964
C        2.854637   -2.211361   -0.443521
H        2.954216   -1.987208   -1.510902
H        3.657201   -2.909144   -0.164564
H        1.895986   -2.714499   -0.280700

27
Pd-H-t_113, G=-1051.218466 a.u., freq(imag)=i77.19
C        4.163774    0.148289    0.658022
C        3.075769    1.009329    0.495164
C        1.858564    0.511997    0.026782
C        1.758291   -0.855136   -0.257552
C        2.834408   -1.718600   -0.096228
C        4.049862   -1.208765    0.363797
H        5.102968    0.551120    1.022962
H        3.183923    2.059104    0.739073
H        2.721383   -2.772040   -0.328848
H        4.895877   -1.875317    0.492792
O        0.740212    1.313290   -0.173250
C        0.928389    2.752385   -0.187699
H       -0.002567    3.168623   -0.566822
H        1.123290    3.117492    0.823974
H        1.752262    3.002272   -0.859859
Cl       0.223946   -1.529154   -0.855663
Pd      -1.284667    0.415032   -0.079000
C       -3.552978    0.525187   -0.023917
C       -3.133739   -0.803938    0.046433
H       -3.808410    0.977800   -0.978011
H       -3.938527    1.020994    0.863395
H       -2.018234    1.664662    0.431140
H       -3.067342   -1.355765   -0.892421
C       -3.155309   -1.626363    1.302971
H       -3.166428   -1.007561    2.204377
H       -4.066277   -2.242046    1.297786
H       -2.308232   -2.317844    1.350105

27
Pd-H-t_114, G=-690.856607 a.u., freq(imag)=i157.81
C        4.184131   -0.127503    0.219888
C        3.166888    0.833200    0.223999
C        1.844970    0.434810    0.026005
C        1.590141   -0.923349   -0.166215
C        2.576654   -1.887561   -0.174273
C        3.898800   -1.477537    0.022649
H        5.208691    0.194423    0.374505
H        3.414942    1.875757    0.380775
H        2.310366   -2.927275   -0.331669
H        4.694720   -2.214292    0.021377
O        0.754863    1.297242    0.002465
F        0.271178   -1.315677   -0.358599
C        1.015155    2.719244    0.102125
H        0.048736    3.206965   -0.003059
H        1.451085    2.949896    1.077623
H        1.682279    3.027509   -0.706695
Pd      -1.265395    0.384314   -0.084858
C       -3.545767    0.392526    0.055756
C       -3.044575   -0.870642   -0.276264
H       -3.963614    1.032483   -0.716594
H       -3.841134    0.613829    1.078551
H       -2.152869    1.621811    0.108259
H       -3.022019   -1.135033   -1.335016
C       -2.918707   -2.009695    0.695069
H       -2.930894   -1.675044    1.736052
H       -3.766935   -2.692402    0.542876
H       -2.010822   -2.594870    0.511724

35
Pd-H-t_115, G=-1012.172400 a.u., freq(imag)=i45.59
C        3.152960   -1.422169   -0.091459
C        1.899898   -0.806373   -0.076357
C        1.788380    0.595111   -0.019533
C        2.965072    1.359057    0.009052
C        4.220262    0.755702   -0.011032
C        4.305688   -0.634746   -0.058319
H        3.252105   -2.499224   -0.124864
H        2.898702    2.442832    0.050532
H        5.118959    1.363086    0.014161
H        5.275375   -1.122803   -0.068819
C        0.071765    2.483550   -1.455389
H       -0.869035    3.043647   -1.455769
H        0.903037    3.195890   -1.455483
H        0.120564    1.881496   -2.366979
C        0.829320   -2.986909   -0.323660
H       -0.188608   -3.351495   -0.426793
H        1.397456   -3.186874   -1.235513
H        1.309523   -3.447906    0.543376
C        0.175635    2.541633    1.452962
H        0.990024    3.267160    1.360869
H       -0.771700    3.088120    1.506366
H        0.305104    1.976776    2.380266
O        0.718011   -1.553371   -0.123461
P        0.135685    1.379332    0.021263
Pd      -1.267371   -0.613702    0.183318
C       -3.303838   -0.399572    1.052968
C       -3.189892    0.529626    0.020722
H       -3.082997   -0.121664    2.080558
H       -3.899673   -1.296282    0.919562
H       -1.993959   -2.007507    0.298833
H       -2.903198    1.544165    0.289210
C       -3.811864    0.354670   -1.336698
H       -4.024406   -0.694630   -1.558309
H       -4.759339    0.911111   -1.364509
H       -3.178572    0.763888   -2.130113

29
Pd-H-t_116, G=-1027.895721 a.u., freq(imag)=i55.09
C        3.963276   -1.623210    0.007499
C        4.711608   -0.437670   -0.128783
C        4.210023    0.845861   -0.165023
C        2.594185   -1.792064    0.076587
C        2.872524    1.278081   -0.045251
C        1.505043   -0.870064    0.049045
C        1.691262    0.566083    0.090058
H        4.539914   -2.544258    0.041103
H        5.789289   -0.548685   -0.209506
H        4.934002    1.647487   -0.283733
H        2.265313   -2.825527    0.146877
H        2.767541    2.356007   -0.075412
O        0.520318    1.272426    0.261275
C        0.558714    2.684290    0.616343
H        1.261512    2.837637    1.438435
H        0.828786    3.284507   -0.256161
H       -0.451654    2.924385    0.936260
S       -0.050183   -1.592893   -0.003597
Pd      -1.488965    0.375682   -0.158795
C       -3.544409    0.227514   -1.001935
C       -3.303716   -0.897975   -0.208281
H       -3.353595    0.204601   -2.071550
H       -4.220474    1.002667   -0.654588
H       -2.298314    1.713419   -0.232651
H       -2.927185   -1.790224   -0.706550
C       -3.894832   -1.100872    1.158280
H       -4.191364   -0.157042    1.624225
H       -4.789801   -1.731955    1.061191
H       -3.203271   -1.627349    1.822716

27
Pd-H-t_117, G=-989.448529 a.u., freq(imag)=i227.12
C        4.282914    0.101417    0.100944
C        3.190301    0.971516    0.144669
C        1.895058    0.461621    0.055954
C        1.648089   -0.918757   -0.074477
C        2.769338   -1.765566   -0.116308
C        4.068386   -1.269411   -0.030109
H        5.289264    0.504085    0.167880
H        3.366316    2.035873    0.244518
H        2.598865   -2.833403   -0.217875
H        4.909966   -1.955769   -0.066196
O        0.770041    1.301359    0.091994
C        0.984106    2.706994    0.273622
H       -0.003391    3.161621    0.294973
H        1.503999    2.893563    1.219354
H        1.566173    3.114008   -0.560137
S        0.023595   -1.619940   -0.171019
Pd      -1.235518    0.419636   -0.096336
C       -3.422200    0.611106   -0.440635
C       -3.046753   -0.736924   -0.267548
H       -3.557536    1.018272   -1.438056
H       -3.967745    1.119200    0.349750
H       -2.038723    1.805160   -0.024648
H       -2.873993   -1.325845   -1.166453
C       -3.380477   -1.520131    0.978678
H       -3.470789   -0.868557    1.853673
H       -4.340210   -2.038844    0.838103
H       -2.618804   -2.275633    1.188172

31
Pd-H-t_118, G=-1029.109233 a.u., freq(imag)=i47.66
C       -4.087587    0.372080   -0.852002
C       -3.026075    1.191098   -0.453630
C       -1.824675    0.609302   -0.053410
C       -1.683368   -0.790093   -0.052974
C       -2.751400   -1.593078   -0.463064
C       -3.958026   -1.014758   -0.859084
H       -5.017698    0.835228   -1.166248
H       -3.149211    2.266831   -0.471141
H       -2.628400   -2.671760   -0.474019
H       -4.782524   -1.643978   -1.177186
O       -0.727776    1.363325    0.362246
C       -0.903692    2.790581    0.545683
H        0.014388    3.143410    1.010186
H       -1.052737    3.280856   -0.420047
H       -1.753366    2.969090    1.208940
S       -0.143439   -1.577386    0.435287
C       -0.326079   -1.672630    2.266108
H        0.591228   -2.122390    2.654133
H       -0.468262   -0.679550    2.694545
H       -1.175774   -2.317488    2.498973
Pd       1.278056    0.466528    0.080791
C        3.520472    0.397768    0.131309
C        3.059506   -0.758864   -0.493323
H        3.729913    0.411324    1.197727
H        3.975158    1.190660   -0.455035
H        1.986837    1.823787   -0.166269
H        2.921327   -1.644455    0.125589
C        3.103984   -0.991056   -1.976793
H        3.179288   -0.056934   -2.540007
H        3.987259   -1.603656   -2.207038
H        2.230872   -1.551786   -2.324979

31
Pd-H-t_119, G=-1357.292496 a.u., freq(imag)=i667.25
C        4.367077   -0.286628    0.141268
C        3.314152    0.625476    0.156051
C        1.976269    0.204183    0.046329
C        1.759343   -1.172395   -0.077883
C        2.789914   -2.106738   -0.096091
C        4.104297   -1.651807    0.015280
H        5.389329    0.067470    0.227602
H        3.534925    1.684703    0.254295
H        2.573023   -3.164780   -0.194927
H        4.918503   -2.369547    0.002749
P        0.597598    1.423091    0.066473
C        0.991031    2.606690   -1.289140
H        0.246677    3.408982   -1.286580
H        1.986057    3.045134   -1.163574
H        0.944702    2.092566   -2.253028
C        0.845108    2.395274    1.611482
H        0.096802    3.192831    1.651811
H        0.709245    1.747005    2.481419
H        1.843043    2.843265    1.649965
Cl       0.101007   -1.840672   -0.227380
Pd      -1.403390    0.192115   -0.125379
C       -3.713132    0.556380   -0.302861
C       -3.388369   -0.814218   -0.256942
H       -3.945018    1.016554   -1.260607
H       -4.180291    1.018119    0.565959
H       -2.414924    1.428921   -0.104134
H       -3.304321   -1.335071   -1.211425
C       -3.617875   -1.667805    0.962505
H       -3.580467   -1.083882    1.887550
H       -4.614179   -2.128270    0.897840
H       -2.895123   -2.486713    1.030915

33
Pd-H-t_120, G=-1333.963190 a.u., freq(imag)=i648.03
C        3.874585   -2.047237   -0.061706
C        2.503326   -2.107814   -0.127492
C        1.494160   -1.080985   -0.090858
C        4.725545   -0.919186    0.065139
C        1.784277    0.330051    0.034797
C        4.344632    0.396914    0.153357
C        3.026903    0.926965    0.138312
H        4.381202   -3.007815   -0.115574
H        2.093104   -3.109646   -0.225788
H        5.792095   -1.126937    0.095093
H        5.138676    1.133188    0.246594
C        0.656507    2.686750   -1.301684
H        0.637171    2.164838   -2.262443
H       -0.139741    3.437640   -1.304361
H        1.619070    3.194515   -1.183330
H        3.014510    2.011599    0.225146
C        0.536852    2.477067    1.602699
H       -0.263261    3.222404    1.648723
H        0.444405    1.822657    2.473906
H        1.501274    2.993869    1.637219
S       -0.104933   -1.698888   -0.211581
P        0.311064    1.491766    0.060091
Pd      -1.590655    0.188765   -0.117438
C       -3.908033    0.319531   -0.297109
C       -3.457919   -1.014486   -0.258473
H       -4.168871    0.770892   -1.250649
H       -4.412290    0.736635    0.572290
H       -2.655886    1.402395   -0.074880
H       -3.332314   -1.520245   -1.215450
C       -3.640369   -1.899388    0.950531
H       -3.652389   -1.323154    1.881270
H       -4.599678   -2.429882    0.872300
H       -2.856756   -2.659518    1.020934

31
Pd-H-t_121, G=-1295.517849 a.u., freq(imag)=i737.03
C        4.336339   -0.423581    0.126393
C        3.326227    0.532661    0.148764
C        1.976144    0.160450    0.043570
C        1.615986   -1.200770   -0.087670
C        2.654656   -2.156227   -0.109150
C        3.986472   -1.773832   -0.003752
H        5.377779   -0.126293    0.208097
H        3.591127    1.583649    0.248973
H        2.396255   -3.206362   -0.210168
H        4.762924   -2.534863   -0.023242
P        0.631552    1.392798    0.067788
C        1.039187    2.593068   -1.277625
H        0.316974    3.415474   -1.263894
H        2.049886    2.999497   -1.162408
H        0.968711    2.083997   -2.242848
C        0.901959    2.389889    1.600605
H        0.178612    3.210693    1.633445
H        0.743326    1.751390    2.474059
H        1.915936    2.802422    1.640596
S       -0.059009   -1.769749   -0.225390
Pd      -1.364467    0.236127   -0.115519
C       -3.641635    0.524340   -0.279213
C       -3.275798   -0.842645   -0.271613
H       -3.901576    1.001316   -1.220651
H       -4.137424    0.940756    0.595677
H       -2.365621    1.530082   -0.054488
H       -3.194246   -1.338258   -1.237664
C       -3.529267   -1.740273    0.917400
H       -3.510180   -1.177662    1.857220
H       -4.517101   -2.217127    0.830905
H       -2.780643   -2.535006    0.983442

35
Pd-H-t_122, G=-1335.182480 a.u., freq(imag)=i644.35
C        4.370840   -0.211952   -0.185776
C        3.341579    0.705005    0.023158
C        1.996941    0.302124   -0.008512
C        1.710516   -1.053364   -0.252984
C        2.741106   -1.971843   -0.482611
C        4.070141   -1.550998   -0.442011
H        5.403959    0.120426   -0.158401
H        3.592359    1.745677    0.209737
H        2.505002   -3.009370   -0.699835
H        4.866726   -2.266782   -0.619986
P        0.635047    1.514321    0.232858
C        1.005621    2.895282   -0.928475
H        0.261031    3.684738   -0.787516
H        2.002258    3.313481   -0.755537
H        0.941147    2.536857   -1.959436
C        0.912945    2.244850    1.902212
H        0.177066    3.036762    2.072450
H        0.781364    1.478826    2.671194
H        1.918800    2.668547    1.988325
S        0.013741   -1.689357   -0.308579
C       -0.094682   -2.502863    1.339494
H        0.086358   -1.785399    2.141068
H       -1.101248   -2.917022    1.427029
H        0.635104   -3.313988    1.379573
Pd      -1.353808    0.338833   -0.148077
C       -3.603765    0.805529   -0.563927
C       -3.351244   -0.578885   -0.588076
H       -3.677322    1.353889   -1.499539
H       -4.154170    1.231544    0.273037
H       -2.269294    1.658983   -0.112722
H       -3.173679   -1.031519   -1.563228
C       -3.826481   -1.503492    0.505620
H       -3.821947   -1.019139    1.487571
H       -4.858458   -1.817452    0.295269
H       -3.226581   -2.416827    0.558208

25
Pd-H-t_123, G=-1372.994480 a.u., freq(imag)=i54.25
C       -4.008353    1.605157   -0.086263
C       -4.816080    0.454342    0.073419
C       -4.385349   -0.845410    0.206844
C       -2.637664    1.720256   -0.152571
C       -3.054700   -1.324190    0.213977
C       -1.574981    0.752296   -0.089563
C       -1.858773   -0.647148    0.086953
H       -4.548607    2.544751   -0.170529
H       -5.889679    0.621363    0.093946
H       -5.147256   -1.610939    0.323214
H       -2.270900    2.734973   -0.280407
H       -2.965782   -2.400153    0.338213
S       -0.008683    1.425355   -0.238303
Cl      -0.471170   -1.768966    0.168670
Pd       1.587715   -0.447352   -0.119773
C        3.702550   -0.148045   -0.815235
C        3.321106    0.975052   -0.082306
H        3.579588   -0.177256   -1.894732
H        4.399520   -0.865314   -0.392475
H        2.509062   -1.697602    0.005015
H        2.909305    1.818264   -0.635766
C        3.779831    1.260145    1.319360
H        4.116794    0.356898    1.835286
H        4.621911    1.965435    1.274256
H        2.994447    1.739764    1.911308

29
Pd-H-t_124, G=-1350.892256 a.u., freq(imag)=i336.84
C       -3.921605   -1.765839    0.282915
C       -4.723371   -0.714100   -0.228194
C       -4.298525    0.530208   -0.626804
C       -2.559663   -1.824537    0.462973
C       -2.977759    1.046053   -0.611544
C       -1.510667   -0.871921    0.206212
C       -1.775178    0.479385   -0.228526
H       -4.460890   -2.667124    0.563860
H       -5.787864   -0.919566   -0.305697
H       -5.056401    1.216055   -0.995471
H       -2.190413   -2.765336    0.862739
H       -2.905094    2.069805   -0.972799
S        0.063596   -1.489992    0.469848
S       -0.378096    1.643311   -0.394520
C       -0.594025    2.640286    1.141756
H       -0.518868    2.008206    2.027148
H        0.213212    3.375899    1.136714
H       -1.557558    3.152496    1.104131
Pd       1.573310    0.334139   -0.029212
C        3.874520    0.358288    0.069699
C        3.374711   -0.940755    0.228623
H        4.154437    0.946221    0.938865
H        4.334073    0.650262   -0.871314
H        2.546666    1.554305   -0.327499
H        3.251444   -1.303033    1.248963
C        3.465020   -1.991102   -0.849359
H        3.491495   -1.550325   -1.850512
H        4.390617   -2.566508   -0.708274
H        2.634135   -2.700642   -0.798850

23
Pd-H-t_125, G=-1334.564035 a.u., freq(imag)=i699.31
C       -2.998449    1.580952   -0.114216
C       -1.893016    0.734132   -0.076411
C       -1.966819   -0.655681    0.087170
C       -3.279439   -1.169948    0.216743
C       -4.401133   -0.351681    0.182957
C       -4.270998    1.031932    0.017196
H       -2.860333    2.649563   -0.244738
H       -3.391711   -2.242353    0.345877
H       -5.387413   -0.795968    0.286777
H       -5.144385    1.676172   -0.009945
S       -0.612399   -1.788796    0.146433
Cl      -0.291613    1.526379   -0.255220
Pd       1.289094   -0.382122   -0.102445
C        3.561339   -0.695008   -0.260656
C        3.205368    0.673906   -0.255363
H        3.824004   -1.171670   -1.201851
H        4.051532   -1.113172    0.617294
H        2.314852   -1.609214   -0.036252
H        3.140065    1.170935   -1.223106
C        3.439929    1.564479    0.940496
H        3.393094    1.000896    1.878125
H        4.433227    2.032883    0.877661
H        2.703857    2.373341    0.990965

27
Pd-H-t_126, G=-1312.449613 a.u., freq(imag)=i665.64
C       -1.840919    0.613194   -0.242015
C       -1.976604   -0.737720    0.139655
C       -3.291328   -1.250803    0.195339
C       -4.393321   -0.465294   -0.121820
C       -4.233396    0.869120   -0.514161
C       -2.949432    1.402484   -0.575556
H       -3.428749   -2.288182    0.486219
H       -5.388464   -0.900330   -0.072844
H       -5.093008    1.478579   -0.776341
H       -2.796672    2.432547   -0.887605
S       -0.217736    1.388804   -0.300205
S       -0.632119   -1.812164    0.549368
C       -0.155404    2.132822    1.382963
H       -0.314005    1.357870    2.134459
H        0.830917    2.584796    1.512552
H       -0.926373    2.903404    1.455954
Pd       1.262546   -0.516573   -0.078529
C        3.475099   -0.924301   -0.494216
C        3.160615    0.442969   -0.654577
H        3.571681   -1.558095   -1.371564
H        4.071671   -1.233203    0.362085
H        2.209160   -1.807121    0.075250
H        2.964873    0.789418   -1.668445
C        3.627994    1.493580    0.325727
H        3.677110    1.100928    1.347098
H        4.632946    1.850423    0.056175
H        2.969644    2.368769    0.324669

27
Pd-H-t_127, G=-1374.220096 a.u., freq(imag)=i486.57
C        2.898738   -1.809879    0.048470
C        1.828135   -0.922714    0.084165
C        1.995075    0.450149   -0.132672
C        3.285518    0.923061   -0.410746
C        4.371090    0.048409   -0.445441
C        4.177337   -1.313603   -0.214746
H        2.737097   -2.868912    0.217994
H        3.429624    1.981320   -0.606736
H        5.362775    0.431703   -0.662513
H        5.016548   -2.001106   -0.247496
S        0.657020    1.655085   -0.102894
C        0.701718    2.207688    1.655568
H        1.669449    2.676518    1.844707
H       -0.093754    2.947863    1.768707
H        0.538957    1.370328    2.335117
Cl       0.221429   -1.620204    0.415254
Pd      -1.340370    0.290956   -0.252525
C       -3.573901    0.380106   -0.890030
C       -3.217821   -0.879896   -0.388232
H       -3.599510    0.550999   -1.962951
H       -4.181647    1.049370   -0.284273
H       -2.261957    1.480232   -0.690133
H       -2.930407   -1.639519   -1.116484
C       -3.635946   -1.374224    0.970895
H       -3.822108   -0.554065    1.670663
H       -4.568141   -1.947589    0.867348
H       -2.896174   -2.053595    1.405789

29
Pd-H-t_128, G=-643.158544 a.u., freq(imag)=i628.78
C       -3.207335    1.176133    0.145062
C       -0.876615    2.111706   -0.032178
C       -3.651676   -0.101224    0.183166
C       -1.397018   -0.227150    0.017269
H       -4.654165   -0.493820    0.258437
N       -2.531673   -0.937987    0.104071
N       -1.818004    1.086371    0.043710
C       -2.614354   -2.399637    0.115680
H       -3.071715   -2.735998    1.049669
H       -3.213927   -2.741933   -0.731629
H       -1.604573   -2.799724    0.036642
H       -1.267867    3.129437   -0.024886
H       -3.736423    2.116083    0.180314
N        0.360056    1.810177   -0.107473
C        1.350755    2.877970   -0.200521
H        2.042292    2.798355    0.642977
H        1.923041    2.752777   -1.124380
H        0.890975    3.873114   -0.193578
Pd       0.662440   -0.385858   -0.127879
C        2.396894   -1.903400   -0.398851
C        2.849857   -0.577357   -0.237799
H        2.351222   -2.337443   -1.394572
H        2.543270   -2.616428    0.410786
H        0.813348   -1.980379   -0.190811
H        3.097943   -0.029849   -1.147275
C        3.518336   -0.110783    1.033131
H        3.151088   -0.652315    1.910824
H        4.601887   -0.280583    0.964848
H        3.375671    0.960696    1.203159

25
Pd-H-t_129, G=-623.748638 a.u., freq(imag)=i665.76
C       -3.215432    1.100874    0.085618
C       -0.957845    2.202017   -0.123834
C       -3.553246   -0.202731    0.172881
C       -1.289329   -0.170653    0.015888
H       -4.521088   -0.672504    0.262614
N       -2.366294   -0.954275    0.128420
N       -1.816859    1.117579   -0.011494
C       -2.339840   -2.417807    0.198868
H       -2.785814   -2.747892    1.140427
H       -2.900063   -2.835904   -0.641229
H       -1.301949   -2.743426    0.148492
O        0.252230    2.045458   -0.201506
H       -1.430576    3.190645   -0.137319
H       -3.816675    1.997333    0.082534
Pd       0.785042   -0.185486   -0.135008
C        2.716046   -1.479160   -0.257720
C        2.960600   -0.088010   -0.271573
H        2.772774   -2.036807   -1.189976
H        2.951340   -2.048514    0.640406
H        1.195630   -1.732526   -0.104456
H        3.103553    0.379343   -1.247008
C        3.498259    0.667496    0.914682
H        3.264353    0.171055    1.861774
H        4.592249    0.740355    0.834738
H        3.113295    1.692260    0.944083

25
Pd-H-t_130, G=-946.714899 a.u., freq(imag)=i638.33
C       -3.323953    0.889375    0.135399
C       -1.193076    2.159932   -0.044007
C       -3.577746   -0.433157    0.184241
C       -1.318741   -0.254192    0.023114
H       -4.512628   -0.967216    0.262429
N       -2.344818   -1.106041    0.114515
N       -1.927508    1.005256    0.035364
C       -2.239835   -2.567269    0.142957
H       -2.663125   -2.945393    1.076987
H       -2.783950   -2.988865   -0.706030
H       -1.187311   -2.837343    0.078504
H       -1.777321    3.078231   -0.024599
H       -3.979833    1.746008    0.160547
S        0.446535    2.189196   -0.161486
Pd       0.741435   -0.280314   -0.127463
C        2.593237   -1.676982   -0.357278
C        2.949473   -0.318234   -0.259060
H        2.567229   -2.156771   -1.332286
H        2.778799   -2.339228    0.486392
H        0.972411   -1.868193   -0.148010
H        3.136758    0.209974   -1.194119
C        3.579850    0.266036    0.981950
H        3.249701   -0.246622    1.891104
H        4.671898    0.160927    0.917271
H        3.367845    1.334258    1.085861

28
Pd-H-t_131, G=-625.942136 a.u., freq(imag)=i344.72
C        1.942476    0.526901    0.065031
C        3.319987    0.314400    0.094952
C        3.806628   -0.988971   -0.031317
C        2.896652   -2.030408   -0.184101
C        1.529321   -1.736652   -0.201679
N        1.055787   -0.492779   -0.077792
H        4.874528   -1.181646   -0.011943
H        3.995898    1.155394    0.212844
H        3.226163   -3.058438   -0.288889
H        0.794799   -2.525967   -0.318187
C        1.368311    1.872133    0.176980
H        2.048811    2.717747    0.304135
N        0.099605    2.044270    0.120693
C       -0.466064    3.386326    0.228516
H       -1.045786    3.597167   -0.674887
H       -1.150097    3.412380    1.081771
H        0.311505    4.147895    0.354780
Pd      -1.020631    0.247977   -0.111431
C       -3.091400   -0.675708   -0.476185
C       -2.104586   -1.647413   -0.259770
H       -3.386252   -0.408671   -1.486987
H       -3.821751   -0.463062    0.300833
H       -2.432602    0.937445   -0.154965
H       -1.659212   -2.100875   -1.146089
C       -2.016335   -2.439642    1.021806
H       -2.446255   -1.895205    1.867854
H       -2.573250   -3.379591    0.906479
H       -0.985180   -2.707750    1.273368

26
Pd-H-t_132, G=-587.434191 a.u., freq(imag)=i592.32
C       -2.146963    0.632175    0.055413
C       -3.541241    0.462256    0.169006
C       -3.762743   -0.917535    0.227201
C       -2.496684   -1.532890    0.145740
N       -1.527643   -0.605719    0.042741
H       -4.283203    1.250550    0.204117
H       -4.714469   -1.425593    0.316279
H       -2.259737   -2.589429    0.155984
C       -1.313329    1.769019   -0.043341
H       -1.757336    2.769335   -0.052109
N       -0.016149    1.633649   -0.127997
C        0.821574    2.810304   -0.245817
H        0.225781    3.733883   -0.268026
H        1.518718    2.875474    0.599105
H        1.419955    2.764651   -1.164534
Pd       0.548487   -0.452925   -0.117123
C        2.435527   -1.663153   -0.389082
C        2.696714   -0.283022   -0.229400
H        2.445934   -2.103111   -1.382593
H        2.696567   -2.349026    0.414345
H        0.830397   -2.026874   -0.136990
H        2.876241    0.292612   -1.137068
C        3.322526    0.261798    1.034917
H        3.050296   -0.339845    1.908484
H        4.419303    0.258490    0.952114
H        3.015416    1.294222    1.227524

24
Pd-H-t_133, G=-606.525247 a.u., freq(imag)=i473.21
C       -1.889652    0.844322   -0.037427
C       -3.270401    1.010047    0.030418
C       -4.077586   -0.124133    0.169535
C       -3.465100   -1.370622    0.234460
C       -2.066936   -1.456310    0.159265
N       -1.292252   -0.376403    0.026407
H       -5.157262   -0.030240    0.225311
H       -3.701461    2.005089   -0.025096
H       -4.047863   -2.279245    0.342522
H       -1.562284   -2.414326    0.207343
C       -0.976322    1.990824   -0.183560
H       -1.411133    2.999435   -0.234226
O        0.244229    1.849324   -0.248795
Pd       0.868317   -0.288390   -0.118601
C        2.894719   -1.364942   -0.202887
C        3.006897    0.035448   -0.258342
H        2.966479   -1.950610   -1.115463
H        3.139162   -1.889766    0.718113
H        1.249192   -1.805970   -0.026555
H        3.099324    0.485786   -1.247802
C        3.469406    0.880346    0.898449
H        3.307292    0.388652    1.862301
H        4.546294    1.072216    0.791653
H        2.971471    1.855292    0.903606

26
Pd-H-t_134, G=-607.675870 a.u., freq(imag)=i540.34
C        1.865933    1.455828    0.171066
H        2.677537    2.176262    0.297042
N        0.635987    1.840202    0.129871
C        0.322409    3.262929    0.254238
H       -0.216193    3.590322   -0.640104
H       -0.331661    3.411661    1.118593
H        1.227674    3.868484    0.375171
C        2.235836    0.075490    0.053156
C        3.426554   -0.600881    0.049421
O        1.198441   -0.831507   -0.102058
C        3.119154   -1.985163   -0.116353
H        4.408913   -0.160289    0.151531
C        1.764198   -2.077090   -0.204086
H        3.819501   -2.806662   -0.165451
H        1.077239   -2.898620   -0.334782
Pd      -0.839281    0.311881   -0.110783
C       -3.096205   -0.113676   -0.394314
C       -2.321081   -1.281703   -0.293581
H       -3.408654    0.246038   -1.371271
H       -3.718161    0.192828    0.444616
H       -2.123455    1.207983   -0.140447
H       -2.025914   -1.758488   -1.229792
C       -2.300515   -2.148235    0.938377
H       -2.562699   -1.588448    1.841051
H       -3.030479   -2.961398    0.820146
H       -1.323841   -2.620554    1.089547

28
Pd-H-t_135, G=-912.540212 a.u., freq(imag)=i499.46
C        2.050941    0.278032    0.071486
C        3.390659   -0.131093    0.108177
C        3.709326   -1.480676   -0.030095
C        2.676879   -2.397154   -0.205838
C        1.363358   -1.925008   -0.226544
N        1.041852   -0.632235   -0.087005
H        4.744723   -1.805656   -0.003843
H        4.169935    0.612049    0.240233
H        2.869523   -3.457778   -0.323617
H        0.538381   -2.615293   -0.358312
C        1.700300    1.689121    0.187003
H        2.509679    2.398806    0.337511
C       -0.135703    3.947719    0.239915
H       -0.642966    4.343523   -0.645645
H       -0.765347    4.147765    1.112998
H        0.828936    4.447275    0.362439
P        0.093695    2.135803    0.054398
Pd      -1.062366    0.131683   -0.147315
C       -3.178556   -0.823110   -0.439786
C       -2.195699   -1.790603   -0.190634
H       -3.486333   -0.609610   -1.459906
H       -3.900881   -0.576841    0.335732
H       -2.520577    0.742123   -0.229011
H       -1.757594   -2.279845   -1.061339
C       -2.085008   -2.512029    1.129330
H       -2.496630   -1.919995    1.952339
H       -2.648550   -3.453886    1.076768
H       -1.050830   -2.772670    1.375133

24
Pd-H-t_136, G=-929.493579 a.u., freq(imag)=i218.01
C       -1.984896    0.759349    0.012497
C       -3.380902    0.825439    0.097184
C       -4.120785   -0.354861    0.196770
C       -3.436573   -1.564017    0.207932
C       -2.036463   -1.560251    0.118875
N       -1.320967   -0.435137    0.023648
H       -5.203449   -0.323735    0.263699
H       -3.873018    1.792549    0.084305
H       -3.960448   -2.510830    0.284156
H       -1.479880   -2.489054    0.124912
C       -1.205322    1.978834   -0.090212
H       -1.765785    2.913496   -0.095389
S        0.432399    2.052689   -0.198408
Pd       0.827256   -0.387451   -0.122573
C        2.791224   -1.547474   -0.374327
C        3.027445   -0.177355   -0.217609
H        2.762666   -1.990586   -1.365494
H        2.987238   -2.229907    0.448902
H        0.998958   -1.950844   -0.099201
H        3.158803    0.409612   -1.126762
C        3.581055    0.419755    1.051251
H        3.329363   -0.178179    1.932180
H        4.676365    0.461135    0.972452
H        3.235094    1.445509    1.209411

22
Pd-H-t_137, G=-568.035251 a.u., freq(imag)=i681.94
C       -2.077598    0.733881   -0.015325
C       -3.478281    0.557995    0.106737
C       -3.685813   -0.808426    0.256092
C       -2.405730   -1.419322    0.220776
N       -1.445658   -0.504417    0.059177
H       -4.225965    1.341019    0.084971
H       -4.631652   -1.320705    0.377212
H       -2.166133   -2.472248    0.307312
C       -1.259543    1.860004   -0.187341
H       -1.712871    2.859256   -0.248679
O        0.003215    1.783620   -0.277179
Pd       0.634383   -0.292571   -0.115154
C        2.641316   -1.335773   -0.156820
C        2.725973    0.074379   -0.277694
H        2.779928   -1.954874   -1.039813
H        2.941232   -1.805115    0.778465
H        1.128610   -1.810179    0.016091
H        2.845847    0.476190   -1.284150
C        3.200393    0.969151    0.841871
H        3.032593    0.513593    1.823556
H        4.276828    1.170236    0.740963
H        2.679544    1.931730    0.814593

22
Pd-H-t_138, G=-891.016468 a.u., freq(imag)=i597.15
C       -2.200578    0.589487    0.043888
C       -3.585231    0.251386    0.164291
C       -3.650176   -1.125437    0.243132
C       -2.304795   -1.595833    0.169597
N       -1.445820   -0.586823    0.052131
H       -4.406191    0.956762    0.185982
H       -4.533309   -1.743006    0.342066
H       -1.959352   -2.621759    0.200079
C       -1.574703    1.817280   -0.070295
H       -2.188000    2.717295   -0.073971
S        0.107274    2.014669   -0.207564
Pd       0.634435   -0.382386   -0.113616
C        2.590114   -1.502408   -0.307514
C        2.770878   -0.101981   -0.253371
H        2.631941   -2.015610   -1.264136
H        2.868976   -2.108293    0.551804
H        0.964996   -1.952873   -0.068237
H        2.904893    0.415046   -1.202839
C        3.353305    0.587004    0.959895
H        3.107167    0.052938    1.883640
H        4.449182    0.631824    0.877533
H        2.987160    1.613495    1.052801

22
Pd-H-t_139, G=-588.255037 a.u., freq(imag)=i70.18
C       -2.167419    0.768352   -0.050647
C       -3.530131    0.632090    0.069585
C       -3.792502   -0.745074    0.306802
C       -2.582574   -1.378577    0.320192
O       -1.576191   -0.481850    0.105200
H       -4.256478    1.430582   -0.004741
H       -4.756973   -1.210991    0.450675
H       -2.278253   -2.404698    0.461476
C       -1.268273    1.855669   -0.286293
H       -1.703351    2.856180   -0.408909
O       -0.035747    1.708814   -0.354558
Pd       0.711795   -0.371013   -0.111944
C        2.813848   -1.022272   -0.569501
C        2.796595    0.321474   -0.182536
H        2.762980   -1.298752   -1.619141
H        3.201145   -1.778413    0.108096
H        1.111850   -1.841279    0.097121
H        2.702410    1.071125   -0.969119
C        3.259103    0.822274    1.154082
H        3.269106    0.036889    1.914714
H        4.283196    1.207035    1.042771
H        2.645404    1.659596    1.501245

22
Pd-H-t_140, G=-911.235054 a.u., freq(imag)=i553.88
C       -1.650848    2.016966   -0.240343
C       -3.016334    2.048619   -0.165015
C       -3.436068    0.710037    0.028462
C       -2.299748   -0.079658    0.061198
O       -1.188864    0.742712   -0.105273
H       -0.900994    2.780496   -0.382389
H       -3.639673    2.928182   -0.241143
H       -4.451653    0.351727    0.131234
C       -2.098612   -1.464456    0.213394
H       -3.002154   -2.059429    0.344103
S       -0.642692   -2.266406    0.209635
Pd       0.879234   -0.415197   -0.098100
C        3.158660    0.006633   -0.398889
C        2.399618    1.183051   -0.302353
H        3.455317   -0.367301   -1.375636
H        3.780066   -0.302713    0.439731
H        2.172932   -1.296554   -0.125567
H        2.095308    1.651427   -1.239910
C        2.386265    2.052858    0.926360
H        2.645930    1.494296    1.830414
H        3.122146    2.860310    0.804298
H        1.414382    2.535107    1.078629

33
Pd-H-t_141, G=-758.246222 a.u., freq(imag)=i692.96
C        2.939611    0.379532    0.114135
C        1.173749   -1.379731   -0.061300
C        2.197505   -2.332684   -0.032861
C        3.551853   -1.930920    0.066195
C        3.953653   -0.612925    0.140508
C        2.856118    1.758512    0.157392
C        0.722071    0.994617   -0.005836
H        1.947257   -3.384279   -0.084785
H        4.310555   -2.709997    0.084925
H        4.995907   -0.326939    0.215993
H        3.626496    2.509095    0.231797
N        1.506676    2.091279    0.082740
N        1.606107   -0.045114    0.015306
C        1.012853    3.458839    0.099335
H        1.299572    3.952916    1.033286
H        1.427097    4.019995   -0.744466
H       -0.073880    3.430241    0.020627
N       -0.151950   -1.509791   -0.152284
C       -0.661872   -2.861641   -0.264627
H       -1.747108   -2.837106   -0.378687
H       -0.246348   -3.387754   -1.139862
H       -0.430032   -3.471996    0.624303
Pd      -1.216228    0.337606   -0.132146
C       -3.381204    1.055032   -0.332023
C       -3.280327   -0.352218   -0.200367
H       -3.556495    1.486125   -1.314762
H       -3.803926    1.629971    0.490684
H       -1.985765    1.771213   -0.145482
H       -3.335654   -0.936519   -1.118349
C       -3.706360   -1.058692    1.067242
H       -3.564082   -0.420909    1.946556
H       -4.770705   -1.334666    1.021902
H       -3.138119   -1.980212    1.227949

37
Pd-H-t_142, G=-797.921774 a.u., freq(imag)=i630.00
C       -2.968396    0.536524   -0.031419
C       -1.332743   -1.293545    0.050715
C       -2.353769   -2.185552    0.147913
C       -3.719568   -1.736370    0.163631
C       -4.028094   -0.409691    0.066007
C       -2.844003    1.903530   -0.116085
C       -0.728980    1.071337   -0.085935
H       -2.142007   -3.247098    0.201611
H       -4.508629   -2.475859    0.246208
H       -5.054317   -0.059788    0.069166
H       -3.596431    2.675466   -0.151240
N       -1.490066    2.188485   -0.146685
N       -1.642453    0.055678   -0.024921
C       -0.961260    3.550583   -0.223521
H       -1.339360    4.042014   -1.123527
H       -1.267888    4.117209    0.659562
H        0.125438    3.495772   -0.265977
N        0.087235   -1.589137   -0.037028
C        0.518347   -2.514011    1.048262
H        0.022482   -3.489357    0.969491
H        1.596022   -2.665614    0.966033
H        0.288848   -2.067179    2.017153
C        0.383680   -2.184763   -1.376641
H        1.459950   -2.336386   -1.467394
H       -0.127607   -3.147819   -1.497326
H        0.052874   -1.498435   -2.158346
Pd       1.210754    0.421633    0.100048
C        3.348746    1.230480    0.513586
C        3.322778   -0.176202    0.412828
H        3.384514    1.695421    1.495917
H        3.805354    1.810183   -0.287341
H        1.931736    1.846596    0.194737
H        3.279758   -0.729754    1.351284
C        3.929111   -0.901832   -0.763916
H        3.808048   -0.343664   -1.698263
H        5.006372   -1.043883   -0.599122
H        3.502046   -1.901065   -0.896953

29
Pd-H-t_143, G=-738.857839 a.u., freq(imag)=i716.69
C        2.880376    0.245564    0.093394
C        1.087313   -1.491481   -0.109220
C        2.088914   -2.454271   -0.109597
C        3.453445   -2.075989   -0.010746
C        3.875218   -0.767311    0.089360
C        2.814670    1.624055    0.170775
C        0.666257    0.891958    0.006828
H        1.800056   -3.495296   -0.187885
H        4.200449   -2.866235   -0.015476
H        4.923284   -0.502032    0.163080
H        3.593911    2.364399    0.256272
N        1.468086    1.973246    0.115622
N        1.540006   -0.161251   -0.005922
C        0.987737    3.345270    0.169963
H        1.295306    3.816249    1.109046
H        1.392056    3.920701   -0.668906
H       -0.100496    3.328133    0.109719
O       -0.185747   -1.650498   -0.189413
Pd      -1.271160    0.200123   -0.137262
C       -3.490222    0.760578   -0.210777
C       -3.247097   -0.639713   -0.261329
H       -3.791330    1.273207   -1.122226
H       -3.916526    1.181846    0.699152
H       -2.204488    1.537597   -0.084790
H       -3.269765   -1.108133   -1.245209
C       -3.501290   -1.559610    0.908369
H       -3.437806   -1.025828    1.863107
H       -4.503015   -2.009407    0.839901
H       -2.770852   -2.375171    0.923570

37
Pd-H-t_144, G=-1084.568603 a.u., freq(imag)=i576.56
C       -3.013792    0.734767   -0.113158
C       -1.513336   -1.208122    0.009810
C       -2.603657   -2.024790   -0.024656
C       -3.934044   -1.488387   -0.103327
C       -4.138182   -0.138534   -0.147371
C       -2.807369    2.093455   -0.137616
C       -0.748987    1.134425   -0.008989
H       -2.467404   -3.100806    0.007822
H       -4.776693   -2.170862   -0.127860
H       -5.134154    0.286497   -0.207703
H       -3.510551    2.909384   -0.194519
N       -1.443074    2.298676   -0.074018
N       -1.725265    0.170101   -0.034039
C       -0.852224    3.637609   -0.078193
H       -1.135432    4.160257   -0.995385
H       -1.208937    4.198980    0.789191
H        0.230556    3.538670   -0.031795
C        0.401468   -2.715016    1.606144
H       -0.268411   -3.578628    1.546852
H        1.431618   -3.073319    1.700371
H        0.156572   -2.127798    2.495306
C        0.524019   -2.818405   -1.299035
H        1.553817   -3.188727   -1.277268
H       -0.157091   -3.672964   -1.236882
H        0.363475   -2.296327   -2.246168
P        0.271492   -1.650337    0.105552
Pd       1.230016    0.539850    0.115692
C        3.371560    1.391825    0.400696
C        3.391518   -0.001858    0.214831
H        3.442051    1.805975    1.402575
H        3.719189    2.042565   -0.398727
H        1.809727    2.047403    0.180803
H        3.461165   -0.613923    1.112933
C        3.900805   -0.624332   -1.065893
H        3.670028   -0.005583   -1.939144
H        4.992905   -0.733731   -1.014900
H        3.486152   -1.622372   -1.233645

29
Pd-H-t_145, G=-1061.843257 a.u., freq(imag)=i724.18
C        2.925986    0.509264    0.108478
C        1.409381   -1.442031   -0.071914
C        2.523805   -2.251672   -0.050141
C        3.834308   -1.704621    0.048914
C        4.054493   -0.351821    0.127625
C        2.701540    1.867363    0.163291
C        0.653313    0.885002    0.001499
H        2.383377   -3.324446   -0.111316
H        4.680336   -2.386270    0.061569
H        5.050434    0.069800    0.202556
H        3.392169    2.691827    0.241354
N        1.329959    2.055479    0.096903
N        1.642767   -0.065786    0.009239
C        0.706338    3.370675    0.128739
H        0.953206    3.879782    1.065609
H        1.060371    3.973279   -0.713479
H       -0.372616    3.237946    0.057071
S       -0.250256   -1.955037   -0.190335
Pd      -1.282511    0.227095   -0.128939
C       -3.471012    0.901905   -0.292954
C       -3.338514   -0.506711   -0.236463
H       -3.663858    1.380718   -1.249702
H       -3.887169    1.424613    0.566646
H       -2.063255    1.661724   -0.106395
H       -3.369556   -1.042575   -1.183961
C       -3.737515   -1.300020    0.987697
H       -3.586069   -0.723160    1.906645
H       -4.801388   -1.576836    0.936343
H       -3.158202   -2.224009    1.072003

33
Pd-H-t_146, G=-1101.500621 a.u., freq(imag)=i656.27
C       -2.936033    0.685709   -0.142873
C       -1.493041   -1.291417   -0.185444
C       -2.588107   -2.077353   -0.373667
C       -3.901796   -1.500065   -0.429253
C       -4.075587   -0.149964   -0.313916
C       -2.699946    2.033822   -0.014671
C       -0.665725    1.018923    0.066770
H       -2.461467   -3.148880   -0.481792
H       -4.755679   -2.153599   -0.569956
H       -5.059529    0.304002   -0.357326
H       -3.384782    2.867204   -0.006434
N       -1.334610    2.197764    0.109191
N       -1.658774    0.086146   -0.081830
C       -0.704227    3.512032    0.243226
H       -0.820858    4.076021   -0.686063
H       -1.172537    4.058428    1.065327
H        0.353821    3.368254    0.454821
S        0.191915   -1.885658   -0.086726
C        0.230825   -2.566054    1.628040
H       -0.454767   -3.412822    1.690295
H        1.253535   -2.912206    1.795505
H       -0.029120   -1.797059    2.356049
Pd       1.286288    0.333860    0.073450
C        3.488276    1.072643    0.214795
C        3.401259   -0.315758   -0.013044
H        3.697003    1.439367    1.216657
H        3.813040    1.723412   -0.595288
H        2.026236    1.754583    0.185538
H        3.503143   -0.961340    0.859464
C        3.729411   -0.935704   -1.350473
H        3.497194   -0.260691   -2.180578
H        4.803494   -1.163833   -1.396746
H        3.193232   -1.876147   -1.509047

28
Pd-H-t_147, G=-1106.369619 a.u., freq(imag)=i519.15
C        3.914332   -1.707753   -0.012679
C        2.546052   -1.973761   -0.091134
C        1.491312   -1.061536   -0.077898
C        4.591418   -0.487717    0.098802
C        1.517343    0.329320    0.015126
C        4.057177    0.796568    0.160744
C        2.714089    1.183347    0.126349
H        4.546782   -2.591424   -0.043415
H        2.267204   -3.019731   -0.173001
H        5.674926   -0.553723    0.142689
H        4.773709    1.610661    0.247103
C        0.837538    2.410752    0.123217
H        0.115682    3.215947    0.144120
C        2.218099    2.502116    0.191968
H        2.805579    3.405725    0.278848
N        0.411232    1.116754    0.017297
Cl      -0.120460   -1.807709   -0.199908
Pd      -1.547475    0.341592   -0.122834
C       -3.788042    0.868840   -0.319389
C       -3.563566   -0.512960   -0.210721
H       -3.954959    1.316592   -1.295399
H       -4.193395    1.416126    0.529357
H       -2.329605    1.698992   -0.113248
H       -3.525891   -1.081136   -1.141284
C       -3.861477   -1.295817    1.041680
H       -3.803581   -0.673853    1.940003
H       -4.881048   -1.701353    0.976422
H       -3.188018   -2.150694    1.159125

28
Pd-H-t_148, G=-1106.404927 a.u., freq(imag)=i418.10
C        2.397192   -2.273926   -0.070510
C        1.394542   -1.332817   -0.073117
C        1.654077    0.059645    0.010999
C        3.028472    0.456809    0.101584
C        4.054372   -0.523476    0.103318
C        3.746007   -1.860923    0.018930
H        2.152258   -3.328653   -0.137111
C        3.313281    1.842186    0.187437
H        5.087377   -0.196281    0.172398
H        4.529310   -2.611476    0.019950
C        2.284159    2.753773    0.181978
C        0.961375    2.283486    0.090041
H        4.347864    2.166126    0.256772
H        2.465360    3.820785    0.246194
H        0.135446    2.983925    0.083733
N        0.642840    0.992250    0.006964
Cl      -0.278550   -1.908661   -0.187297
Pd      -1.407544    0.358474   -0.129114
C       -3.605150    1.032977   -0.357626
C       -3.485961   -0.355425   -0.202288
H       -3.716779    1.463434   -1.348955
H       -3.970168    1.638639    0.469155
H       -2.055861    1.779926   -0.129681
H       -3.477349   -0.955465   -1.113227
C       -3.847448   -1.073251    1.071732
H       -3.756993   -0.426534    1.949523
H       -4.891752   -1.409664    1.005125
H       -3.235723   -1.967420    1.225781

28
Pd-H-t_149, G=-746.008460 a.u., freq(imag)=i617.95
C        3.702321   -1.917094   -0.073737
C        2.320395   -2.092811   -0.147579
C        1.351004   -1.100859   -0.107685
C        4.456286   -0.740894    0.055459
C        1.467529    0.277825    0.009593
C        4.016097    0.577748    0.144599
C        2.700981    1.058875    0.127001
H        4.280268   -2.836177   -0.124564
H        1.942669   -3.106168   -0.247337
H        5.533016   -0.881089    0.090367
H        4.790876    1.335516    0.240129
C        0.882185    2.377302    0.155245
H        0.201300    3.217229    0.193842
C        2.268729    2.399532    0.217569
H        2.897860    3.273385    0.316145
N        0.393696    1.108261    0.030446
F        0.057898   -1.554226   -0.200171
Pd      -1.546482    0.289043   -0.124582
C       -3.826905    0.655153   -0.224416
C       -3.474016   -0.706296   -0.253782
H       -4.100240    1.159097   -1.148304
H       -4.237246    1.083577    0.688152
H       -2.472135    1.553068   -0.087593
H       -3.418501   -1.181849   -1.234786
C       -3.620488   -1.627960    0.925870
H       -3.631614   -1.086545    1.876446
H       -4.567252   -2.179886    0.837508
H       -2.822508   -2.379040    0.950336

28
Pd-H-t_150, G=-746.041809 a.u., freq(imag)=i570.31
C        2.108317   -2.404065   -0.127270
C        1.210549   -1.373563   -0.104868
C        1.582140   -0.015870   -0.000616
C        2.978739    0.273175    0.086004
C        3.915263   -0.794139    0.063826
C        3.489247   -2.099810   -0.040249
H        1.757891   -3.427207   -0.210463
C        3.350966    1.637300    0.190344
H        4.973963   -0.563059    0.130052
H        4.208208   -2.911956   -0.057242
C        2.379275    2.612374    0.204135
C        1.023932    2.236085    0.114003
H        4.403345    1.897999    0.258281
H        2.632189    3.663812    0.282740
H        0.243657    2.988421    0.123053
N        0.627008    0.970782    0.014821
F       -0.137529   -1.652933   -0.189167
Pd      -1.408934    0.307774   -0.129305
C       -3.650252    0.862963   -0.225051
C       -3.412278   -0.523041   -0.246738
H       -3.878628    1.384423   -1.151263
H       -4.016491    1.331519    0.686364
H       -2.206243    1.654128   -0.096576
H       -3.396863   -1.006722   -1.225175
C       -3.632745   -1.423984    0.937545
H       -3.599978   -0.879281    1.885701
H       -4.621625   -1.896216    0.849967
H       -2.898660   -2.237084    0.964942

30
Pd-H-t_151, G=-702.092087 a.u., freq(imag)=i363.22
C       -3.015600   -1.410197    0.173847
C       -1.627134   -0.950231    0.073830
C       -4.029218   -0.502592    0.156048
C       -1.458750    0.489915   -0.035723
C       -2.549846    1.430636   -0.055174
C       -3.818829    0.938101    0.040367
C       -1.904585    2.728247   -0.182695
H       -2.388156    3.693766   -0.234184
C       -0.564751    2.475739   -0.226727
H       -5.053912   -0.853439    0.230032
H       -4.689936    1.587856    0.033015
H        0.253854    3.175325   -0.321289
N       -0.293814    1.089648   -0.133523
H       -3.238280   -2.466247    0.260578
C       -0.497941   -3.099445    0.164158
H        0.007297   -3.492639   -0.724676
H        0.112602   -3.371864    1.031741
H       -1.484629   -3.558485    0.254598
N       -0.526590   -1.649046    0.066382
Pd       1.262455   -0.434677   -0.109502
C        3.540400   -0.425486   -0.370210
C        3.008954    0.866750   -0.235659
H        3.765228   -0.824439   -1.355236
H        4.081826   -0.876566    0.457958
H        2.277891   -1.639725   -0.107841
H        2.815749    1.419406   -1.155343
C        3.171600    1.688454    1.019038
H        3.302931    1.061456    1.906062
H        4.062574    2.323635    0.919371
H        2.319038    2.353553    1.185678

32
Pd-H-t_152, G=-741.016166 a.u., freq(imag)=i550.03
C       -3.543520    1.898005    0.005502
C       -2.174509    2.013934   -0.078877
C       -1.152543    0.997881   -0.079872
C       -4.399978    0.769805    0.116511
C       -1.486034   -0.400662    0.013070
C       -4.039644   -0.556375    0.168488
C       -2.735009   -1.095425    0.122203
H       -4.070441    2.851650   -0.015318
H       -5.463157    0.992585    0.165675
H       -4.846913   -1.282789    0.254135
C       -1.015886   -2.552654    0.093735
H       -0.377584   -3.426137    0.098853
C       -2.393117   -2.479235    0.172291
H       -3.087611   -3.305448    0.254290
N       -0.472002   -1.300271   -0.003082
N        0.147797    1.279029   -0.168280
C        0.575866    2.660901   -0.304566
H        0.141009    3.146611   -1.191514
H        0.312429    3.272292    0.572868
H        1.660256    2.693677   -0.414854
H       -1.812448    3.033421   -0.151704
Pd       1.412982   -0.448155   -0.125020
C        3.617644   -0.902657   -0.335446
C        3.362702    0.475617   -0.167600
H        3.805676   -1.301641   -1.328395
H        4.080800   -1.461609    0.474920
H        2.224481   -1.826650   -0.114663
H        3.348858    1.086659   -1.069923
C        3.707507    1.193931    1.117911
H        3.655895    0.518741    1.978472
H        4.728323    1.600642    1.068823
H        3.031811    2.033430    1.308679

32
Pd-H-t_153, G=-741.034387 a.u., freq(imag)=i462.46
C       -1.968785    2.343522   -0.055838
C       -1.044103    1.274947   -0.072143
C       -1.609892   -0.055964    0.011208
C       -3.021736   -0.268624    0.107356
C       -3.894263    0.845251    0.121093
C       -3.350665    2.115834    0.039096
H       -1.610214    3.364324   -0.114139
C       -3.463155   -1.613394    0.182647
H       -4.966180    0.688718    0.194516
H       -4.013918    2.978308    0.048975
C       -2.555088   -2.650097    0.159220
C       -1.183341   -2.355828    0.059955
H       -4.529484   -1.813367    0.258032
H       -2.875797   -3.685559    0.214891
H       -0.438057   -3.141744    0.036811
N       -0.734981   -1.103517   -0.010810
N        0.298355    1.378182   -0.161775
C        0.850084    2.709225   -0.285762
H        0.637388    3.339753    0.595529
H        1.934748    2.657123   -0.399043
H        0.452932    3.243596   -1.165919
Pd       1.281049   -0.480991   -0.131182
C        3.423810   -1.158233   -0.362145
C        3.314480    0.232949   -0.162878
H        3.551823   -1.556028   -1.364776
H        3.823144   -1.782842    0.433435
H        1.904331   -1.957691   -0.125858
H        3.348465    0.863767   -1.050272
C        3.730452    0.885677    1.135842
H        3.624927    0.197342    1.980853
H        4.783618    1.198635    1.084064
H        3.133625    1.777009    1.349454

36
Pd-H-t_154, G=-780.678559 a.u., freq(imag)=i378.95
C        3.696900    1.754428    0.182998
C        2.308358    1.897282    0.140665
C        1.310715    0.919799    0.038236
C        4.495868    0.606243    0.115562
C        1.526302   -0.456387   -0.056683
C        4.092425   -0.719072   -0.015908
C        2.788011   -1.214825   -0.095717
H        4.243847    2.689897    0.274142
H        1.962378    2.924699    0.191457
H        5.567931    0.775598    0.166124
H        4.884052   -1.464279   -0.058299
N        0.490838   -1.330452   -0.143032
C        1.014238   -2.584089   -0.237323
H        0.359080   -3.441708   -0.313133
N       -0.100309    1.350458   -0.024104
C       -0.455092    2.267299    1.094749
H       -0.245220    1.775595    2.046709
H        0.090350    3.217680    1.048347
H       -1.522046    2.487668    1.032835
C       -0.343485    2.013147   -1.340051
H       -0.097100    1.318685   -2.145529
H       -1.398214    2.281250   -1.410974
H        0.260462    2.923231   -1.448583
C        2.402364   -2.565758   -0.217117
H        3.062124   -3.420421   -0.276928
Pd      -1.416963   -0.537252    0.088158
C       -3.597204   -1.078471    0.564781
C       -3.437315    0.302864    0.392848
H       -3.603410   -1.509867    1.561781
H       -4.096923   -1.664267   -0.203608
H       -2.132609   -1.930413    0.142164
H       -3.308764    0.895415    1.299016
C       -3.989260    1.030100   -0.808827
H       -3.968392    0.409481   -1.710042
H       -5.034813    1.308137   -0.617046
H       -3.453092    1.961830   -1.013026

36
Pd-H-t_155, G=-780.717176 a.u., freq(imag)=i368.48
C        2.161255    2.205399    0.008524
C        1.223596    1.190982    0.035524
C        1.659361   -0.159634   -0.028916
C        3.057288   -0.445115   -0.124129
C        3.986424    0.625345   -0.152310
C        3.543590    1.926052   -0.086655
H        1.844730    3.242133    0.062274
C        3.454224   -1.804551   -0.188011
H        5.046423    0.401084   -0.226147
H        4.250417    2.749172   -0.106779
C        2.502599   -2.797255   -0.156551
C        1.144231   -2.436381   -0.060839
H        4.510955   -2.045950   -0.261229
H        2.771419   -3.846660   -0.203171
H        0.373762   -3.197645   -0.033560
N        0.732888   -1.173670    0.000520
N       -0.215457    1.471884    0.144227
C       -0.510091    2.120330    1.456598
H        0.000313    3.087325    1.547663
H       -1.586496    2.284965    1.539349
H       -0.182613    1.465565    2.266336
C       -0.662909    2.352667   -0.970008
H       -1.733759    2.533218   -0.867304
H       -0.147741    3.320636   -0.953090
H       -0.468298    1.859362   -1.924268
Pd      -1.276383   -0.529109    0.116274
C       -3.420909   -1.230867    0.540591
C       -3.390781    0.107449    0.124824
H       -3.424604   -1.481308    1.597781
H       -3.826857   -1.991571   -0.122445
H       -1.881301   -1.978852    0.175113
H       -3.399963    0.867853    0.905480
C       -3.898730    0.524239   -1.233659
H       -3.806644   -0.283768   -1.965988
H       -4.962153    0.789663   -1.156975
H       -3.380860    1.404341   -1.624768

26
Pd-H-t_156, G=-682.668477 a.u., freq(imag)=i37.76
C       -2.944830   -1.703791    0.257578
C       -1.586689   -1.150480    0.127899
C       -4.009194   -0.861164    0.224165
C       -1.506277    0.292306   -0.028192
C       -2.646417    1.161120   -0.063543
C       -3.881946    0.597055    0.060940
C       -2.071491    2.491695   -0.240735
H       -2.606203    3.428846   -0.315074
C       -0.717177    2.310514   -0.293991
H       -5.013446   -1.262565    0.319801
H       -4.792041    1.190950    0.043110
H        0.059114    3.052306   -0.418167
N       -0.372170    0.947816   -0.161408
H       -3.053878   -2.776274    0.377354
O       -0.545032   -1.837501    0.143552
Pd       1.264621   -0.610615   -0.105643
C        3.405224   -0.288603   -0.744167
C        2.944891    0.863459   -0.119521
H        3.339405   -0.406139   -1.822581
H        4.088617   -0.957420   -0.229205
H        2.158635   -1.854827   -0.013173
H        2.518286    1.640333   -0.753657
C        3.317114    1.272226    1.278617
H        3.688966    0.430420    1.869001
H        4.111410    2.029915    1.223823
H        2.474767    1.732038    1.805497

28
Pd-H-t_157, G=-721.627710 a.u., freq(imag)=i671.22
C        3.405912   -2.065905   -0.088211
C        2.032602   -2.130505   -0.156870
C        1.064491   -1.072124   -0.118546
C        4.290938   -0.961273    0.039400
C        1.426543    0.304417    0.008192
C        3.979839    0.377544    0.131184
C        2.696436    0.967218    0.119850
H        3.905919   -3.032192   -0.141609
H        1.583106   -3.115509   -0.256022
H        5.348006   -1.215243    0.067403
H        4.816560    1.068708    0.223990
C        1.001934    2.452913    0.161568
H        0.388384    3.343617    0.205896
C        2.384301    2.350505    0.216453
H        3.093106    3.162740    0.314293
O       -0.182994   -1.378586   -0.201571
N        0.423986    1.224983    0.036116
Pd      -1.464098    0.331336   -0.118831
C       -3.703299    0.618469   -0.185189
C       -3.297076   -0.737858   -0.261344
H       -4.042707    1.123758   -1.086075
H       -4.151034    0.985501    0.736597
H       -2.442750    1.598883   -0.040357
H       -3.265565   -1.187314   -1.254101
C       -3.440300   -1.707738    0.886815
H       -3.454629   -1.192353    1.853068
H       -4.375640   -2.278444    0.792514
H       -2.612129   -2.423759    0.890582

28
Pd-H-t_158, G=-721.646928 a.u., freq(imag)=i639.85
C       -1.832470    2.440510   -0.136569
C       -0.944913    1.353843   -0.115447
C       -1.533606    0.040879   -0.004843
C       -2.949785   -0.143319    0.078066
C       -3.793316    0.991820    0.051831
C       -3.222838    2.249875   -0.053334
H       -1.414904    3.439223   -0.219970
C       -3.415212   -1.478989    0.181636
H       -4.869894    0.862855    0.113499
H       -3.868225    3.125223   -0.074019
C       -2.521692   -2.527758    0.200073
C       -1.140196   -2.257579    0.116180
H       -4.485263   -1.662637    0.245975
H       -2.858640   -3.556470    0.278718
H       -0.409802   -3.059050    0.130223
N       -0.667442   -1.020882    0.017481
O        0.352208    1.488101   -0.189432
Pd       1.347285   -0.353066   -0.122657
C        3.540819   -0.877992   -0.173960
C        3.281312    0.512863   -0.256216
H        3.829432   -1.420894   -1.070390
H        3.931868   -1.290408    0.754033
H        2.156074   -1.740296   -0.048650
H        3.296215    0.959089   -1.250598
C        3.508709    1.471363    0.887301
H        3.486126    0.960372    1.855761
H        4.486862    1.963069    0.784323
H        2.738595    2.249248    0.888110

32
Pd-H-t_159, G=-761.268035 a.u., freq(imag)=i563.17
C       -3.722461    1.767689    0.023819
C       -2.342001    1.955556   -0.058565
C       -1.325516    0.993016   -0.065872
C       -4.488611    0.599197    0.122539
C       -1.492207   -0.400662    0.011844
C       -4.043894   -0.716878    0.165344
C       -2.724578   -1.180243    0.118220
H       -4.296418    2.691155    0.009735
H       -5.563926    0.744713    0.172334
H       -4.809978   -1.485334    0.244738
O       -0.004009    1.369683   -0.153467
N       -0.432053   -1.245945   -0.005445
C       -0.921485   -2.518766    0.084603
H       -0.243151   -3.361312    0.088091
C       -2.303177   -2.530138    0.161275
H       -2.942693   -3.398628    0.238046
C        0.349110    2.759931   -0.319376
H        0.040657    3.339721    0.554659
H        1.433482    2.775401   -0.406908
H       -0.100423    3.159971   -1.232009
H       -2.031805    2.991143   -0.122790
Pd       1.488217   -0.425251   -0.124794
C        3.736016   -0.894701   -0.337830
C        3.472146    0.476185   -0.166611
H        3.922706   -1.289985   -1.332930
H        4.169348   -1.463405    0.482942
H        2.342780   -1.740679   -0.157202
H        3.436844    1.084815   -1.071858
C        3.756988    1.202281    1.123482
H        3.730177    0.529587    1.985995
H        4.758306    1.652845    1.076643
H        3.050598    2.020853    1.299664

32
Pd-H-t_160, G=-761.253568 a.u., freq(imag)=i535.61
C       -3.829719    1.311853   -0.004075
C       -2.410541    1.467194   -0.071114
C       -1.425663    0.486890   -0.041577
C       -4.508303    0.135117    0.109516
C       -1.415462   -0.954305    0.052573
C       -3.966941   -1.189163    0.185469
C       -2.680844   -1.656531    0.163038
H       -4.408274    2.230641   -0.048266
H       -5.592226    0.195400    0.148991
H       -4.721417   -1.967428    0.276885
O       -0.194170    1.099288   -0.132373
N       -0.248756   -1.569685    0.035321
H       -2.590014   -2.733126    0.239107
C       -0.197480   -3.032491    0.130614
H        0.841459   -3.352750    0.097267
H       -0.633238   -3.390353    1.072351
H       -0.727173   -3.508942   -0.704331
C       -0.397402    2.459784   -0.221894
C       -1.719162    2.729551   -0.188298
H       -2.179267    3.706357   -0.240581
H        0.493476    3.062108   -0.303037
Pd       1.519885   -0.401208   -0.119023
C        3.818306   -0.465664   -0.336709
C        3.312173    0.839889   -0.209867
H        4.075027   -0.853362   -1.319083
H        4.341921   -0.921701    0.501429
H        2.590946   -1.546252   -0.140567
H        3.160855    1.399671   -1.134201
C        3.455864    1.651594    1.052061
H        3.554726    1.018102    1.938646
H        4.355651    2.278757    0.981933
H        2.608542    2.329626    1.201832

32
Pd-H-t_161, G=-761.303103 a.u., freq(imag)=i481.42
C       -2.141298    2.283867   -0.033505
C       -1.210184    1.267851   -0.057292
C       -1.624790   -0.093881    0.012627
C       -3.019444   -0.384030    0.108693
C       -3.958153    0.680089    0.132375
C       -3.521603    1.980890    0.062270
H       -1.837305    3.321895   -0.085677
C       -3.401132   -1.747335    0.174644
H       -5.016306    0.449405    0.205479
H       -4.233563    2.799604    0.079641
C       -2.440426   -2.732322    0.144266
C       -1.085817   -2.361823    0.048278
H       -4.455353   -1.999060    0.248315
H       -2.701615   -3.783617    0.192381
H       -0.309158   -3.116975    0.022390
N       -0.685576   -1.094588   -0.015212
C        0.627308    2.823824   -0.316528
H        0.370411    3.426253    0.559576
H        1.708779    2.755164   -0.414660
H        0.198660    3.260713   -1.223003
O        0.155389    1.473318   -0.148038
Pd       1.340354   -0.453110   -0.131327
C        3.534431   -1.131816   -0.357843
C        3.405799    0.252343   -0.157827
H        3.665560   -1.526794   -1.361647
H        3.906400   -1.759678    0.449370
H        2.031297   -1.857063   -0.162028
H        3.421717    0.880121   -1.050248
C        3.759536    0.921746    1.145673
H        3.677511    0.235418    1.993727
H        4.797049    1.281048    1.099604
H        3.130173    1.795771    1.343640

30
Pd-H-t_162, G=-988.706955 a.u., freq(imag)=i487.90
C        3.273720    0.975548    0.161977
C        1.855003    0.723990    0.069358
C        4.161385   -0.067199    0.139211
C        1.448685   -0.658120   -0.038124
C        2.398870   -1.743559   -0.067398
C        3.735427   -1.441134    0.022694
C        1.594354   -2.937306   -0.194315
H        1.945206   -3.958162   -0.251789
C        0.295145   -2.508982   -0.229768
H        5.225295    0.135766    0.208192
H        4.492073   -2.221285    0.007488
H       -0.603911   -3.102174   -0.323927
N        0.201776   -1.112309   -0.129646
H        3.637358    1.993806    0.247149
C        1.007600    3.559059    0.183765
H        2.090119    3.689498    0.248300
H        0.626301    4.099868   -0.689849
H        0.534510    3.987795    1.074690
P        0.528989    1.796751    0.047160
Pd      -1.356214    0.413550   -0.123903
C       -3.672638    0.333446   -0.375619
C       -3.113151   -0.941199   -0.200589
H       -3.904093    0.693686   -1.374323
H       -4.229087    0.793942    0.437821
H       -2.458860    1.557297   -0.153386
H       -2.896094   -1.514550   -1.102041
C       -3.242338   -1.718901    1.084895
H       -3.395613   -1.062670    1.947000
H       -4.110279   -2.388963    1.012567
H       -2.366711   -2.346093    1.275257

36
Pd-H-t_163, G=-1067.321536 a.u., freq(imag)=i222.77
C        3.900884    1.567665   -0.035982
C        2.520555    1.777792    0.024662
C        1.472550    0.847425    0.026455
C        4.626703    0.372789   -0.115251
C        1.599981   -0.543483   -0.033628
C        4.147058   -0.934154   -0.152807
C        2.819721   -1.370773   -0.118139
H        4.502670    2.473525   -0.020177
H        2.230048    2.824267    0.078720
H        5.707370    0.481137   -0.152657
H        4.897582   -1.719491   -0.216229
N        0.517557   -1.376441   -0.022844
C        0.983032   -2.655768   -0.095358
H        0.287507   -3.483778   -0.099934
C       -0.343603    2.506121    1.618704
H       -0.156812    1.895817    2.506704
H        0.389357    3.318019    1.577361
H       -1.343542    2.943452    1.705909
C       -0.432890    2.635064   -1.286760
H       -0.316989    2.105379   -2.236456
H       -1.427812    3.091039   -1.265259
H        0.314458    3.432336   -1.224507
C        2.368901   -2.704249   -0.155683
H        2.982848   -3.592256   -0.218201
P       -0.291571    1.440422    0.112737
Pd      -1.455225   -0.666946    0.109555
C       -3.645702   -1.226777    0.441596
C       -3.522853    0.142708    0.182954
H       -3.707654   -1.592891    1.461948
H       -4.040499   -1.889363   -0.323923
H       -2.034550   -2.148071    0.151748
H       -3.502201    0.807724    1.045117
C       -3.962279    0.754167   -1.126741
H       -3.852168    0.053751   -1.960273
H       -5.023318    1.030808   -1.058720
H       -3.407630    1.665708   -1.365982

36
Pd-H-t_164, G=-1067.357388 a.u., freq(imag)=i34.80
C        2.385621    2.091487   -0.068430
C        1.386973    1.133050   -0.008213
C        1.740799   -0.247705   -0.033824
C        3.122733   -0.609548   -0.125352
C        4.109115    0.409140   -0.183433
C        3.749910    1.736760   -0.154666
H        2.124911    3.146375   -0.049703
C        3.464233   -1.984053   -0.156703
H        5.153634    0.118787   -0.251817
H        4.506245    2.513712   -0.198994
C        2.470591   -2.931357   -0.099506
C        1.131420   -2.508742   -0.006732
H        4.509876   -2.271001   -0.225944
H        2.688998   -3.993151   -0.121406
H        0.333631   -3.237137    0.043803
N        0.764502   -1.226722    0.026938
C       -0.706916    2.686803   -1.328306
H       -0.552360    2.144517   -2.265316
H       -1.744130    3.035939   -1.295508
H       -0.046423    3.559637   -1.307611
P       -0.393080    1.560714    0.100161
C       -0.539510    2.661131    1.574817
H        0.110574    3.538129    1.491905
H       -1.575314    3.002693    1.671340
H       -0.274081    2.102517    2.476655
Pd      -1.295991   -0.692364    0.188138
C       -3.427156   -0.859621    0.925791
C       -3.452555    0.043137   -0.120005
H       -3.327763   -0.523032    1.954669
H       -3.772475   -1.878269    0.785552
H       -1.672288   -2.220298    0.249898
H       -3.393852    1.101829    0.124505
C       -3.902619   -0.290906   -1.515423
H       -3.888075   -1.368283   -1.700903
H       -4.931279    0.069444   -1.654913
H       -3.285395    0.205208   -2.271613

26
Pd-H-t_165, G=-1005.655847 a.u., freq(imag)=i367.14
C       -3.171669   -1.414687    0.190757
C       -1.770389   -1.020994    0.097768
C       -4.153083   -0.468738    0.149615
C       -1.517826    0.380871   -0.030730
C       -2.558051    1.367136   -0.076656
C       -3.859345    0.951668    0.013085
C       -1.858142    2.632601   -0.219333
H       -2.297794    3.618155   -0.291849
C       -0.520754    2.319558   -0.245907
H       -5.193516   -0.769651    0.218570
H       -4.687756    1.654702   -0.014930
H        0.323365    2.987362   -0.344047
N       -0.314594    0.944724   -0.128104
H       -3.409594   -2.468313    0.290851
S       -0.504268   -2.115261    0.129609
Pd       1.312750   -0.509468   -0.094230
C        3.607751   -0.383542   -0.393558
C        3.026602    0.882478   -0.245332
H        3.820951   -0.775842   -1.384034
H        4.178101   -0.817644    0.424453
H        2.394167   -1.654496   -0.099434
H        2.784483    1.425715   -1.159161
C        3.163418    1.701401    1.013430
H        3.343777    1.075620    1.892545
H        4.016653    2.385195    0.904730
H        2.280039    2.319345    1.201015

28
Pd-H-t_166, G=-1044.607985 a.u., freq(imag)=i581.96
C        3.765052   -1.817190   -0.024385
C        2.399258   -2.017942   -0.099760
C        1.328106   -1.082037   -0.087110
C        4.522302   -0.628871    0.088282
C        1.508861    0.319839    0.014613
C        4.058536    0.669000    0.153251
C        2.722398    1.111609    0.122726
H        4.357266   -2.730316   -0.057844
H        2.081708   -3.054283   -0.182950
H        5.601037   -0.760537    0.128128
H        4.809847    1.452725    0.238638
C        0.906043    2.433705    0.127822
H        0.214392    3.265176    0.152197
C        2.290108    2.458827    0.192537
H        2.923457    3.331934    0.279733
N        0.435902    1.159054    0.021220
S       -0.283018   -1.723098   -0.204156
Pd      -1.491487    0.369499   -0.115112
C       -3.693662    0.849552   -0.284810
C       -3.446449   -0.540481   -0.226159
H       -3.899057    1.321656   -1.241401
H       -4.131894    1.348332    0.576770
H       -2.272768    1.775838   -0.065653
H       -3.430296   -1.078962   -1.172847
C       -3.782644   -1.366307    0.995011
H       -3.701617   -0.776661    1.914216
H       -4.814021   -1.742231    0.924238
H       -3.120157   -2.231655    1.087775

28
Pd-H-t_167, G=-1044.632774 a.u., freq(imag)=i509.75
C        2.252332   -2.321044   -0.080645
C        1.244053   -1.358228   -0.081044
C        1.640233    0.016085    0.008851
C        3.029868    0.363294    0.095572
C        4.010445   -0.658244    0.091850
C        3.614576   -1.976835    0.004683
H        1.968680   -3.367063   -0.148896
C        3.366714    1.736076    0.181687
H        5.059969   -0.385543    0.156889
H        4.359489   -2.768335    0.000736
C        2.376474    2.690380    0.180462
C        1.034161    2.274338    0.093233
H        4.414679    2.018617    0.247931
H        2.603112    3.749500    0.245015
H        0.230450    3.000247    0.090624
N        0.674460    0.996493    0.010762
S       -0.446528   -1.823651   -0.186271
Pd      -1.363019    0.388960   -0.118630
C       -3.511545    1.043594   -0.320445
C       -3.385968   -0.359910   -0.223474
H       -3.656505    1.508757   -1.291152
H       -3.912601    1.601166    0.522571
H       -1.994690    1.873789   -0.082916
H       -3.398475   -0.923690   -1.154882
C       -3.803125   -1.121832    1.013586
H       -3.691165   -0.513915    1.917495
H       -4.859710   -1.417048    0.932296
H       -3.210430   -2.031735    1.140387

32
Pd-H-t_168, G=-1084.257876 a.u., freq(imag)=i421.59
C        3.857126    1.634984   -0.360620
C        2.480781    1.865901   -0.299844
C        1.437112    0.946511   -0.139691
C        4.572915    0.433411   -0.298687
C        1.536487   -0.443312   -0.034611
C        4.082179   -0.863039   -0.162466
C        2.752928   -1.279436   -0.049089
H        4.462449    2.529700   -0.485008
H        2.180681    2.905683   -0.400238
H        5.653045    0.525362   -0.373332
H        4.824912   -1.657912   -0.142475
C        0.911459   -2.538651    0.177417
H        0.211683   -3.355640    0.290598
C        2.294251   -2.604745    0.090735
H        2.903815   -3.497246    0.125724
N        0.453856   -1.255299    0.105362
S       -0.241089    1.642760   -0.120691
C       -0.258280    2.458200    1.530803
H       -1.252343    2.896963    1.644456
H       -0.076589    1.730281    2.322361
H        0.489767    3.253016    1.552456
Pd      -1.498700   -0.479805    0.092201
C       -3.731412   -0.993438    0.257954
C       -3.525717    0.365480   -0.025001
H       -3.930322   -1.315684    1.276054
H       -4.083929   -1.659946   -0.525791
H       -2.212254   -1.881573    0.224381
H       -3.557432    1.052621    0.820860
C       -3.798486    0.963686   -1.383860
H       -3.663510    0.232140   -2.186456
H       -4.838737    1.315674   -1.420975
H       -3.158669    1.827205   -1.588579

32
Pd-H-t_169, G=-1084.295415 a.u., freq(imag)=i298.68
C        2.300872    2.184798   -0.393601
C        1.325112    1.232767   -0.164159
C        1.671261   -0.145008   -0.062661
C        3.051997   -0.507985   -0.165117
C        4.028981    0.498892   -0.382166
C        3.661824    1.819357   -0.499371
H        2.017874    3.228371   -0.495487
C        3.395045   -1.877728   -0.047191
H        5.071554    0.204642   -0.460758
H        4.408587    2.586372   -0.676395
C        2.407286   -2.812184    0.156923
C        1.069284   -2.381580    0.230597
H        4.438208   -2.172299   -0.120564
H        2.630953   -3.868642    0.254249
H        0.273096   -3.100594    0.377846
N        0.701632   -1.105623    0.123039
S       -0.389221    1.754469   -0.013656
C       -0.429793    2.359753    1.726965
H        0.231184    3.224013    1.816922
H       -1.458591    2.668313    1.927880
H       -0.131962    1.571415    2.419391
Pd      -1.354637   -0.507716    0.087184
C       -3.541929   -1.196555    0.190389
C       -3.447304    0.172172   -0.093387
H       -3.725933   -1.535229    1.205805
H       -3.810349   -1.894740   -0.598662
H       -1.912556   -1.979485    0.168877
H       -3.552061    0.857638    0.747640
C       -3.725719    0.743712   -1.461558
H       -3.518517    0.020868   -2.256475
H       -4.787751    1.018574   -1.524538
H       -3.145830    1.651098   -1.652960

26
Pd-H-t_170, G=-1067.894390 a.u., freq(imag)=i686.00
C        2.770257   -1.922969   -0.058770
C        1.623852   -1.152052   -0.072931
C        1.662903    0.234576    0.021044
C        2.924514    0.901856    0.137584
C        4.099004    0.126631    0.152615
C        4.013713   -1.258862    0.055607
H        5.072024    0.603926    0.239722
H        4.920044   -1.857895    0.067199
C        1.216466    2.371458    0.140069
H        0.595472    3.258173    0.164959
N        0.630771    1.130320    0.023119
C        2.594853    2.291823    0.212428
H        3.282184    3.122286    0.307168
H        2.719865   -3.003920   -0.133301
Cl      -0.013559   -1.885897   -0.215162
Pd      -1.286486    0.354908   -0.124367
C       -3.470076    1.003373   -0.300213
C       -3.313498   -0.400128   -0.219625
H       -3.662110    1.464887   -1.265587
H       -3.883741    1.537857    0.553537
H       -2.082621    1.733383   -0.114127
H       -3.336135   -0.952924   -1.159051
C       -3.672538   -1.181580    1.021302
H       -3.545560   -0.580737    1.927832
H       -4.722851   -1.504385    0.974487
H       -3.059805   -2.083188    1.119315

26
Pd-H-t_171, G=-707.524028 a.u., freq(imag)=i697.07
C       -2.477240    2.094992   -0.136879
C       -1.421078    1.215076   -0.122245
C       -1.593325   -0.154161    0.007167
C       -2.903020   -0.703691    0.134239
C       -4.000912    0.183401    0.121561
C       -3.781355    1.550364   -0.011422
H       -5.016378   -0.193617    0.214959
H       -4.627435    2.231874   -0.020938
C       -1.317912   -2.312035    0.180626
H       -0.774556   -3.247739    0.230405
N       -0.632295   -1.129182    0.034133
C       -2.687697   -2.114411    0.245399
H       -3.439717   -2.884580    0.357366
H       -2.313375    3.162208   -0.240465
F       -0.091582    1.651281   -0.239777
Pd       1.267507   -0.322541   -0.127836
C        3.502890   -0.793822   -0.187996
C        3.204113    0.591569   -0.255396
H        3.813215   -1.310194   -1.093858
H        3.927854   -1.194051    0.731614
H        2.231051   -1.596254   -0.053048
H        3.210923    1.050251   -1.245165
C        3.401272    1.529122    0.908539
H        3.348102    1.003210    1.867385
H        4.384783    2.017012    0.843222
H        2.646109    2.323098    0.906478

34
Pd-H-t_172, G=-742.195592 a.u., freq(imag)=i531.45
C       -3.032054   -1.115902    0.182900
C       -1.700141   -0.731845    0.073637
C       -1.403894    0.623945   -0.045535
C       -2.408895    1.636507   -0.063921
C       -3.752100    1.228029    0.048289
C       -4.044820   -0.128019    0.169626
H       -3.309673   -2.162493    0.276592
H       -4.558853    1.957516    0.040421
H       -5.080793   -0.445573    0.255986
C       -0.342015    2.518174   -0.257896
H        0.507411    3.182514   -0.368749
C       -0.483131   -2.431195    1.329795
H        0.404792   -3.068314    1.319073
H       -0.421427   -1.738313    2.170825
H       -1.376143   -3.059434    1.449723
N       -0.152657    1.161534   -0.160721
N       -0.545031   -1.652498    0.065910
C       -0.619000   -2.575027   -1.096819
H        0.268440   -3.213036   -1.109698
H       -1.516542   -3.205897   -1.041831
H       -0.655196   -1.986046   -2.014956
C       -1.684880    2.862350   -0.203529
H       -2.091422    3.863800   -0.261288
Pd       1.278735   -0.353159   -0.116244
C        3.514300   -0.384220   -0.331705
C        2.988728    0.926151   -0.237065
H        3.789799   -0.786540   -1.302504
H        4.070457   -0.794684    0.508020
H        2.318214   -1.580424   -0.083923
H        2.839587    1.468029   -1.170066
C        3.168794    1.777787    0.998479
H        3.277281    1.163504    1.898515
H        4.072001    2.397533    0.900807
H        2.318715    2.449521    1.146411

28
Pd-H-t_173, G=-721.627710 a.u., freq(imag)=i671.22
C        3.405912   -2.065905   -0.088211
C        2.032602   -2.130505   -0.156869
C        1.064491   -1.072124   -0.118545
C        4.290938   -0.961273    0.039399
C        1.426543    0.304417    0.008193
C        3.979839    0.377545    0.131183
C        2.696436    0.967218    0.119850
H        3.905919   -3.032192   -0.141609
H        1.583106   -3.115509   -0.256021
H        5.348006   -1.215243    0.067402
H        4.816560    1.068708    0.223988
C        1.001934    2.452913    0.161568
H        0.388384    3.343617    0.205896
C        2.384301    2.350505    0.216452
H        3.093106    3.162740    0.314292
O       -0.182994   -1.378586   -0.201570
N        0.423986    1.224983    0.036117
Pd      -1.464098    0.331335   -0.118831
C       -3.703298    0.618470   -0.185189
C       -3.297075   -0.737857   -0.261344
H       -4.042705    1.123759   -1.086075
H       -4.151034    0.985501    0.736596
H       -2.442751    1.598882   -0.040358
H       -3.265565   -1.187313   -1.254102
C       -3.440300   -1.707738    0.886814
H       -3.454637   -1.192353    1.853067
H       -4.375637   -2.278449    0.792508
H       -2.612126   -2.423755    0.890585

30
Pd-H-t_174, G=-722.778088 a.u., freq(imag)=i678.40
C       -2.509416    1.940200   -0.019137
C       -1.426796    1.077347   -0.041765
C       -1.633181   -0.299447    0.028401
C       -2.934310   -0.863231    0.129256
C       -4.037506    0.018434    0.153540
C       -3.813815    1.386655    0.079067
H       -5.053091   -0.362790    0.227843
H       -4.658949    2.069885    0.095934
C       -1.340956   -2.463482    0.100543
H       -0.791197   -3.396853    0.106458
N       -0.667224   -1.268795    0.010189
O       -0.069852    1.437740   -0.127029
C       -2.712370   -2.276710    0.174639
H       -3.460146   -3.055601    0.250433
C        0.235011    2.812592   -0.337291
H        1.319623    2.884877   -0.424742
H       -0.236965    3.173047   -1.258545
H       -0.107574    3.416626    0.510848
H       -2.386072    3.016429   -0.071930
Pd       1.228571   -0.453875   -0.121640
C        3.419467   -1.041214   -0.319269
C        3.223990    0.357403   -0.193886
H        3.632421   -1.462414   -1.298900
H        3.860910   -1.586565    0.513874
H        2.084404   -1.798954   -0.154589
H        3.244995    0.939333   -1.116195
C        3.572325    1.103341    1.072108
H        3.479595    0.462232    1.954899
H        4.607517    1.472434    1.029583
H        2.924986    1.974892    1.218140

30
Pd-H-t_175, G=-722.760661 a.u., freq(imag)=i679.78
C       -2.647619    1.318479   -0.040430
C       -1.561272    0.454817   -0.028701
C       -1.568967   -0.949191    0.071875
C       -2.887480   -1.467523    0.163626
C       -4.015686   -0.624257    0.154435
C       -3.941195    0.763693    0.055110
H       -3.034216   -2.539134    0.244367
H       -4.995439   -1.091426    0.228881
H       -4.831900    1.383162    0.049675
C       -0.432954   -3.060072    0.174967
H        0.581845   -3.463400    0.179823
H       -0.931247   -3.398918    1.100005
H       -0.973728   -3.522113   -0.669775
C       -0.728054    2.503620   -0.212703
H        0.092822    3.197755   -0.303703
N       -0.383955   -1.616099    0.077010
O       -0.371268    1.165334   -0.133908
C       -2.073534    2.645709   -0.160948
H       -2.606128    3.586353   -0.205190
Pd       1.283796   -0.380514   -0.119077
C        3.552377   -0.488279   -0.354509
C        3.061211    0.837447   -0.239284
H        3.842261   -0.862316   -1.333661
H        4.116950   -0.911456    0.475549
H        2.424727   -1.500782   -0.166588
H        2.936596    1.396394   -1.167318
C        3.252663    1.660927    1.011548
H        3.316338    1.029027    1.903623
H        4.179188    2.250620    0.948243
H        2.428230    2.367655    1.155894

34
Pd-H-t_176, G=-1028.845134 a.u., freq(imag)=i700.94
C        3.241100    0.731915    0.175724
C        1.864907    0.513195    0.073348
C        1.410177   -0.810306   -0.042341
C        2.300301   -1.930132   -0.065559
C        3.678421   -1.674718    0.040603
C        4.132279   -0.360323    0.160250
H        3.637091    1.741231    0.265968
H        4.394961   -2.493366    0.028781
H        5.199431   -0.169723    0.241503
C        0.157767   -2.590931   -0.253826
H       -0.756541   -3.161922   -0.364343
C        0.696365    2.771650    1.560755
H       -0.067878    3.555597    1.564239
H        0.561418    2.147135    2.448086
H        1.687519    3.236354    1.601361
N        0.107381   -1.220122   -0.153642
C        0.873797    2.910203   -1.318779
H        0.109522    3.693849   -1.342397
H        1.858825    3.372340   -1.191942
H        0.854509    2.373193   -2.271074
C        1.454642   -3.074579   -0.204218
H        1.755456   -4.112554   -0.264651
P        0.516047    1.721792    0.050622
Pd      -1.358163    0.285622   -0.130313
C       -3.641686    0.333567   -0.323761
C       -3.129916   -0.982893   -0.224914
H       -3.937215    0.718452   -1.296561
H       -4.199926    0.744437    0.515685
H       -2.497541    1.446549   -0.130364
H       -2.995069   -1.532270   -1.155636
C       -3.299671   -1.815700    1.025130
H       -3.379178   -1.186399    1.918232
H       -4.214426   -2.423128    0.959855
H       -2.458730   -2.500111    1.169356

28
Pd-H-t_177, G=-1044.607985 a.u., freq(imag)=i581.95
C        3.765052   -1.817190   -0.024383
C        2.399258   -2.017942   -0.099761
C        1.328106   -1.082037   -0.087111
C        4.522301   -0.628871    0.088286
C        1.508861    0.319839    0.014613
C        4.058535    0.668999    0.153255
C        2.722398    1.111609    0.122728
H        4.357265   -2.730317   -0.057842
H        2.081708   -3.054283   -0.182952
H        5.601036   -0.760538    0.128133
H        4.809847    1.452725    0.238643
C        0.906042    2.433706    0.127822
H        0.214392    3.265177    0.152196
C        2.290107    2.458827    0.192538
H        2.923457    3.331934    0.279735
N        0.435901    1.159054    0.021219
S       -0.283018   -1.723097   -0.204162
Pd      -1.491487    0.369499   -0.115115
C       -3.693663    0.849548   -0.284811
C       -3.446450   -0.540484   -0.226153
H       -3.899061    1.321647   -1.241404
H       -4.131893    1.348333    0.576767
H       -2.272767    1.775838   -0.065650
H       -3.430297   -1.078971   -1.172837
C       -3.782640   -1.366304    0.995023
H       -3.701606   -0.776654    1.914225
H       -4.814018   -1.742225    0.924256
H       -3.120155   -2.231653    1.087786

30
Pd-H-t_178, G=-1045.779318 a.u., freq(imag)=i644.71
C        2.709699    1.803363   -0.415511
C        1.565194    1.039184   -0.201517
C        1.678735   -0.346622   -0.054244
C        2.948511   -1.004127   -0.101715
C        4.094469   -0.214857   -0.302761
C        3.967284    1.165591   -0.456910
H        5.079809   -0.673634   -0.345491
H        4.855355    1.770314   -0.620322
C        1.277904   -2.480648    0.216910
H        0.676854   -3.368731    0.367727
N        0.669791   -1.247305    0.140265
C        2.651977   -2.391824    0.081443
H        3.353930   -3.215108    0.109111
H        2.637485    2.878987   -0.551294
S       -0.096211    1.714453   -0.115983
C       -0.136912    2.371647    1.603775
H       -1.153799    2.720556    1.802986
H        0.138401    1.588069    2.311187
H        0.558694    3.210416    1.678052
Pd      -1.258101   -0.481070    0.095301
C       -3.436584   -1.114478    0.242029
C       -3.294011    0.265117   -0.028903
H       -3.672165   -1.443532    1.250555
H       -3.783731   -1.777152   -0.548263
H       -1.980676   -1.899441    0.250496
H       -3.392429    0.943390    0.818724
C       -3.608748    0.852808   -1.385998
H       -3.407091    0.137005   -2.189808
H       -4.671050    1.131880   -1.442568
H       -3.021238    1.755152   -1.580645

34
Pd-H-t_179, G=-762.448744 a.u., freq(imag)=i523.06
C       -2.569302    1.518731   -0.050970
C       -1.515489    0.598353   -0.044340
C       -1.656875   -0.776139    0.071631
C       -2.969419   -1.241881    0.190948
C       -4.055217   -0.347429    0.190096
C       -3.877568    1.029691    0.070434
H       -3.164775   -2.305305    0.285030
H       -5.058868   -0.749271    0.284994
H       -4.729820    1.701251    0.070991
C       -0.507277   -2.562412   -1.112012
H        0.402700   -3.165282   -1.119069
H       -1.377098   -3.227095   -1.050560
H       -0.565465   -1.981106   -2.033875
C       -0.613156    2.615482   -0.263952
H        0.237677    3.268384   -0.377019
N       -0.464243   -1.631852    0.058150
C       -0.369548   -2.415955    1.327925
H       -1.232709   -3.082218    1.442314
H        0.542292   -3.015515    1.306596
H       -0.333156   -1.728800    2.175068
O       -0.308227    1.253352   -0.172299
C       -1.945544    2.818652   -0.195399
H       -2.439741    3.778995   -0.243932
Pd       1.328848   -0.316006   -0.120330
C        3.625005   -0.342887   -0.333038
C        3.094734    0.955900   -0.229484
H        3.886178   -0.745322   -1.308201
H        4.153300   -0.776314    0.513912
H        2.400061   -1.461765   -0.112117
H        2.927695    1.495090   -1.163187
C        3.217860    1.792597    1.017296
H        3.341882    1.178978    1.914615
H        4.098145    2.444642    0.929002
H        2.351010    2.446858    1.157149

28
Pd-H-t_180, G=-741.851556 a.u., freq(imag)=i58.67
C       -3.354652    2.157910   -0.139473
C       -1.983361    2.160429   -0.197409
C       -1.051820    1.062792   -0.130828
C       -4.293354    1.090228    0.004846
C       -1.528589   -0.281502    0.021183
C       -4.053257   -0.253044    0.127321
C       -2.778473   -0.886611    0.136048
H       -3.811780    3.141734   -0.216826
H       -1.487958    3.120758   -0.312494
H       -5.336117    1.395102    0.018635
H       -4.912267   -0.910820    0.228500
C       -1.185174   -2.474372    0.226445
H       -0.533855   -3.332636    0.284703
C       -2.525209   -2.301385    0.266830
H       -3.268907   -3.078265    0.377099
O        0.194564    1.292083   -0.206537
O       -0.554173   -1.258414    0.076784
Pd       1.546577   -0.409615   -0.127281
C        3.731107   -0.288570   -0.615231
C        3.264235    0.947685   -0.159240
H        3.764991   -0.511779   -1.677963
H        4.359684   -0.902343    0.023874
H        2.405155   -1.687662   -0.025476
H        2.908571    1.659591   -0.904375
C        3.549103    1.508886    1.203756
H        3.837948    0.735799    1.921173
H        4.377467    2.226751    1.118942
H        2.688035    2.062043    1.591640

26
Pd-H-t_181, G=-703.369521 a.u., freq(imag)=i389.69
C       -1.675121   -2.323608    0.187444
C       -2.967095   -1.919606    0.214589
C       -2.976123   -0.472324    0.097536
C       -1.636241   -0.111566    0.006025
C       -3.935497    0.557005    0.058286
C       -1.096371    1.175715   -0.120660
C       -2.087712    2.180110   -0.157894
C       -3.456588    1.862314   -0.068975
H       -4.998645    0.349348    0.123378
H       -1.191405   -3.286216    0.242593
H       -3.823708   -2.573877    0.307044
H       -4.172631    2.680334   -0.102360
O       -0.819774   -1.237718    0.058512
O        0.207141    1.371129   -0.189224
H       -1.769450    3.213960   -0.255390
Pd       1.279833   -0.438839   -0.095595
C        3.494884   -0.678108   -0.151893
C        3.079325    0.665373   -0.290209
H        3.816649   -1.236169   -1.026332
H        3.905111   -1.018304    0.795669
H        2.109432   -1.787187    0.003000
H        3.012591    1.061931   -1.303181
C        3.177316    1.698731    0.800939
H        3.263754    1.240796    1.791549
H        4.061473    2.330091    0.633531
H        2.290929    2.340412    0.782459

26
Pd-H-t_182, G=-1088.128705 a.u., freq(imag)=i93.64
C       -0.614900    2.346844   -0.262846
C       -1.936615    2.610123   -0.229562
C       -2.622501    1.342467   -0.080438
C       -1.608654    0.377860   -0.034363
C       -3.957482    0.922813    0.017024
C       -1.867629   -0.974500    0.103472
C       -3.187284   -1.395897    0.200644
C       -4.218508   -0.438481    0.155811
H       -4.770266    1.640691   -0.015136
H        0.266166    2.960469   -0.361337
H       -2.386910    3.590328   -0.302975
H       -5.244560   -0.782937    0.232441
O       -0.369152    0.970477   -0.143956
H       -3.418214   -2.450016    0.309343
Cl      -0.515912   -2.123397    0.155111
Pd       1.407176   -0.515203   -0.110721
C        3.622757   -0.201886   -0.603838
C        3.038569    0.987196   -0.167373
H        3.678970   -0.438992   -1.662627
H        4.295174   -0.751263    0.050777
H        2.443302   -1.641114   -0.060876
H        2.648702    1.655849   -0.936850
C        3.264762    1.585095    1.192696
H        3.610112    0.843850    1.918454
H        4.033227    2.366752    1.108427
H        2.362825    2.069835    1.580949

26
Pd-H-t_183, G=-727.757500 a.u., freq(imag)=i175.06
C       -0.799913    2.299179   -0.272115
C       -2.141047    2.440426   -0.229504
C       -2.711834    1.116945   -0.065272
C       -1.612115    0.257213   -0.021985
C       -3.997391    0.562129    0.049054
C       -1.740111   -1.108295    0.128791
C       -2.994189   -1.672371    0.243151
C       -4.116696   -0.818333    0.200543
H       -4.880765    1.190986    0.020458
H        0.020895    2.990033   -0.381145
H       -2.676346    3.376737   -0.305932
H       -5.102853   -1.261681    0.289917
O       -0.427869    0.950711   -0.145904
H       -3.102660   -2.744797    0.362277
F       -0.579721   -1.864442    0.160798
Pd       1.343872   -0.561022   -0.098186
C        3.502637   -0.381053   -0.719399
C        3.049669    0.816417   -0.147245
H        3.453142   -0.539097   -1.793497
H        4.202769   -1.010867   -0.175345
H        2.336211   -1.719606    0.010591
H        2.660143    1.573279   -0.830323
C        3.437363    1.290999    1.223299
H        3.773494    0.474095    1.867378
H        4.263139    2.009918    1.120337
H        2.616930    1.822795    1.715975

30
Pd-H-t_184, G=-743.026163 a.u., freq(imag)=i155.57
C       -0.616526    2.495526   -0.234702
C       -1.949100    2.703241   -0.185896
C       -2.584188    1.406228   -0.057004
C       -1.535396    0.488024   -0.038315
C       -3.899050    0.920708    0.042863
C       -1.695170   -0.886947    0.072290
C       -2.998629   -1.362933    0.171160
C       -4.078476   -0.453690    0.154893
H       -4.749397    1.593861    0.032774
H        0.237799    3.146799   -0.329197
H       -2.437551    3.666442   -0.236820
H       -5.083590   -0.855284    0.233259
O       -0.317006    1.130252   -0.145012
O       -0.531231   -1.645910    0.073733
H       -3.200525   -2.423601    0.260173
C       -0.660099   -3.080822    0.210432
H       -1.147900   -3.317481    1.159693
H       -1.232515   -3.480445   -0.630795
H        0.352976   -3.476437    0.198455
Pd       1.344534   -0.452293   -0.124785
C        3.586865   -0.325273   -0.525225
C        3.051175    0.918819   -0.175714
H        3.701365   -0.605127   -1.568595
H        4.194672   -0.874689    0.189779
H        2.322725   -1.638917   -0.106052
H        2.753539    1.575341   -0.995065
C        3.255464    1.569198    1.164511
H        3.513366    0.844265    1.941486
H        4.079696    2.291967    1.082835
H        2.371439    2.131566    1.482642

32
Pd-H-t_185, G=-1047.842825 a.u., freq(imag)=i55.63
C       -3.785650    1.724735    0.288997
C       -2.438034    1.903528    0.086531
C       -1.388249    0.951240   -0.149470
C       -4.582124    0.538302    0.324229
C       -1.665489   -0.445461   -0.049381
C       -4.167282   -0.761389    0.235131
C       -2.821768   -1.215203    0.096443
H       -4.348451    2.644802    0.428690
H       -2.117185    2.940516    0.083861
H       -5.649214    0.699770    0.450340
H       -4.923839   -1.538724    0.300781
C       -1.057761   -2.606040    0.005630
H       -0.304366   -3.377433   -0.012142
C       -2.402359   -2.594365    0.115690
H       -3.046454   -3.457093    0.213187
O       -0.583173   -1.311526   -0.096969
P        0.230329    1.429355   -0.647154
C        0.435641    3.224149   -0.217592
H        1.478104    3.489102   -0.418283
H       -0.188327    3.861864   -0.851394
H        0.223033    3.432453    0.835711
Pd       1.560650   -0.574762   -0.137294
C        3.744094   -0.699357   -0.531206
C        3.488149    0.493583    0.153182
H        3.776749   -0.721563   -1.617408
H        4.233770   -1.523501   -0.022235
H        2.198224   -1.986727    0.135623
H        3.348009    1.391459   -0.445046
C        3.809339    0.705036    1.606343
H        3.867223   -0.238238    2.156323
H        4.785346    1.205821    1.680675
H        3.076889    1.355890    2.092736

34
Pd-H-t_186, G=-1049.083390 a.u., freq(imag)=i46.55
C        3.050519   -1.097454   -0.139234
C        1.811019   -0.455750   -0.048916
C        1.609259    0.918639   -0.010668
C        2.778371    1.693547   -0.069773
C        4.044695    1.091730   -0.160111
C        4.198866   -0.294778   -0.196071
H        2.712106    2.777503   -0.045256
H        4.924570    1.725823   -0.202962
H        5.186680   -0.738907   -0.266809
C       -0.329094    2.687066   -1.304693
H       -1.328439    3.132583   -1.265125
H        0.412861    3.491205   -1.270659
H       -0.223938    2.146103   -2.249189
C        1.426262   -2.656252   -0.069891
H        0.753905   -3.498744   -0.045029
C       -0.160725    2.603581    1.599936
H        0.574508    3.411309    1.526716
H       -1.157419    3.045064    1.702392
H        0.050450    2.008790    2.492853
O        0.799544   -1.402965   -0.005473
C        2.765063   -2.518254   -0.150171
H        3.478362   -3.328442   -0.210963
P       -0.113700    1.519621    0.107549
Pd      -1.295895   -0.680983    0.168357
C       -3.392140   -0.759320    0.916549
C       -3.334477    0.217765   -0.075735
H       -3.266582   -0.498470    1.964490
H       -3.862519   -1.716488    0.716285
H       -1.849009   -2.148262    0.194134
H       -3.190399    1.247734    0.243960
C       -3.849927    0.024164   -1.474449
H       -3.918675   -1.032979   -1.744584
H       -4.855303    0.463201   -1.542483
H       -3.226988    0.539483   -2.212276

28
Pd-H-t_187, G=-1064.822347 a.u., freq(imag)=i54.60
C        3.776768   -1.860618   -0.029445
C        2.412102   -2.037477   -0.099912
C        1.339782   -1.087282   -0.082962
C        4.561130   -0.679863    0.085593
C        1.611011    0.301180    0.027863
C        4.129414    0.620494    0.159694
C        2.782792    1.068753    0.135617
H        4.352540   -2.782203   -0.068655
H        2.075692   -3.067064   -0.185114
H        5.635976   -0.835266    0.119503
H        4.884824    1.396852    0.246318
C        1.016277    2.455653    0.161734
H        0.265059    3.229533    0.186773
C        2.364998    2.444540    0.219149
H        3.012248    3.305503    0.311198
O        0.535060    1.168827    0.044974
S       -0.256286   -1.704522   -0.197290
Pd      -1.567117    0.395059   -0.143674
C       -3.694347    0.411187   -0.801095
C       -3.469702   -0.745123   -0.048332
H       -3.596614    0.397560   -1.883501
H       -4.275531    1.227733   -0.383835
H       -2.278772    1.781987   -0.053060
H       -3.203541   -1.651384   -0.590584
C       -3.947520   -0.933495    1.363225
H       -4.135759    0.018686    1.866791
H       -4.888255   -1.501984    1.339030
H       -3.236626   -1.518647    1.954186

26
Pd-H-t_188, G=-1026.365200 a.u., freq(imag)=i681.72
C       -0.672556    2.332103   -0.260563
C       -2.003569    2.563685   -0.209157
C       -2.654854    1.278056   -0.060137
C       -1.623807    0.334637   -0.032439
C       -3.977396    0.818875    0.049971
C       -1.759940   -1.045779    0.093961
C       -3.097053   -1.467907    0.201529
C       -4.167536   -0.556488    0.179525
H       -4.817926    1.505608    0.034107
H        0.190940    2.969334   -0.369237
H       -2.476832    3.534232   -0.272005
H       -5.178820   -0.945451    0.266619
O       -0.397191    0.976203   -0.154267
H       -3.299776   -2.529936    0.303590
S       -0.364977   -2.131131    0.114914
Pd       1.339209   -0.451288   -0.109711
C        3.625220   -0.445746   -0.297133
C        3.075905    0.860596   -0.236200
H        3.954097   -0.834559   -1.258193
H        4.189489   -0.814456    0.558770
H        2.552986   -1.498461   -0.111525
H        2.939883    1.381751   -1.184176
C        3.197753    1.727380    0.993296
H        3.265739    1.125029    1.905159
H        4.099202    2.355135    0.935262
H        2.341582    2.403018    1.097936

30
Pd-H-t_189, G=-1066.027746 a.u., freq(imag)=i524.76
C        0.567421    2.441249    0.657919
C        1.876650    2.744542    0.540699
C        2.559471    1.530127    0.144178
C        1.564161    0.549955    0.055742
C        3.882176    1.162664   -0.144597
C        1.795213   -0.772901   -0.299385
C        3.117300   -1.116249   -0.599552
C        4.141324   -0.156769   -0.512920
H        4.686579    1.889055   -0.089560
H       -0.307960    3.006921    0.934528
H        2.318037    3.715699    0.716661
H        5.157557   -0.455777   -0.748594
O        0.333198    1.092346    0.364755
H        3.352863   -2.130817   -0.906008
S        0.435189   -1.939492   -0.406042
C        0.623228   -2.884426    1.166202
H       -0.208158   -3.592029    1.205863
H        1.567435   -3.431083    1.129778
H        0.596562   -2.217876    2.028777
Pd      -1.403674   -0.370432   -0.007481
C       -3.725933   -0.283516    0.067776
C       -3.130455    0.981281    0.198361
H       -4.068506   -0.814779    0.951948
H       -4.206887   -0.557536   -0.869300
H       -2.533924   -1.428912   -0.240992
H       -2.994441    1.360032    1.212522
C       -3.112506    1.997851   -0.912325
H       -3.208040    1.532955   -1.897995
H       -3.957240    2.688599   -0.780093
H       -2.201768    2.605667   -0.897377

32
Pd-H-t_190, G=-757.480984 a.u., freq(imag)=i631.71
C       -3.190929   -0.598852    0.185027
C       -3.087675   -1.948776    0.193940
C       -0.983379   -1.149142    0.009272
H       -3.850294   -2.708919    0.267498
N       -1.733539   -2.263328    0.085679
N       -1.887749   -0.115577    0.071091
C       -1.220745   -3.633359    0.061901
H       -1.482162   -4.143128    0.992890
H       -1.649374   -4.174147   -0.785814
H       -0.137448   -3.591680   -0.040556
H       -4.060497    0.034026    0.250404
C       -1.445980    1.224888    0.008563
C       -2.323190    2.307179    0.034516
N       -0.109865    1.371198   -0.083861
C       -1.787692    3.590865   -0.043086
H       -3.393489    2.158998    0.110041
C        0.392997    2.615416   -0.162721
C       -0.406153    3.752956   -0.145678
H       -2.447106    4.452760   -0.025626
H        1.471494    2.687359   -0.240920
H        0.046856    4.735608   -0.211749
Pd       0.976458   -0.535105   -0.134700
C        3.148420   -1.303548   -0.396711
C        3.076327    0.095341   -0.221559
H        3.280801   -1.711669   -1.395703
H        3.545755   -1.918792    0.408921
H        1.716464   -1.959211   -0.212667
H        3.118289    0.703204   -1.126008
C        3.513834    0.761342    1.061901
H        3.386070    0.101388    1.925947
H        4.577576    1.029600    0.999753
H        2.963054    1.687510    1.257232

34
Pd-H-t_191, G=-833.693296 a.u., freq(imag)=i644.18
C        2.652659    1.220952    0.116193
C        2.307253    2.548037    0.143070
C        0.355719    1.388258   -0.003464
H        2.920507    3.433390    0.205622
N        0.919243    2.614317    0.069696
N        1.428436    0.543504    0.027383
C        0.173104    3.873432    0.071750
H        0.369285    4.418194    0.998812
H        0.474816    4.483425   -0.783543
H       -0.888542    3.641255    0.000487
C        1.320533   -0.836874   -0.029508
C        2.501445   -1.601262   -0.001797
N        0.074449   -1.328541   -0.109798
C        2.327502   -2.994860   -0.071107
C       -0.055488   -2.663020   -0.178126
C        1.044743   -3.524729   -0.161704
H        3.195451   -3.647652   -0.055040
H       -1.067641   -3.045119   -0.246972
H        0.885808   -4.595727   -0.219319
C        3.777827   -0.917415    0.091909
H        4.680864   -1.518904    0.114474
C        3.854715    0.439456    0.149599
H        4.810138    0.947452    0.218873
Pd      -1.423079    0.325207   -0.129310
C       -3.715042    0.575849   -0.354626
C       -3.319386   -0.771233   -0.207120
H       -3.954589    0.957696   -1.343998
H       -4.228821    1.070276    0.468177
H       -2.467117    1.541141   -0.180028
H       -3.229797   -1.357414   -1.122236
C       -3.568213   -1.542789    1.067079
H       -3.580008   -0.887449    1.943889
H       -4.542774   -2.047610    1.012862
H       -2.815070   -2.320242    1.232338

30
Pd-H-t_192, G=-718.952048 a.u., freq(imag)=i707.81
C       -3.213206    0.576421    0.174645
C       -0.972215    1.741124   -0.009798
C       -1.199369    3.108521   -0.003397
C       -3.552986   -0.742730    0.197915
C       -1.302482   -0.628264    0.010976
H       -4.517090   -1.221036    0.275559
N       -2.371384   -1.464983    0.097261
N       -1.836857    0.624301    0.060426
C       -2.293186   -2.917064    0.085197
H       -2.703695   -3.329539    1.012599
H       -2.849263   -3.322773   -0.766207
H       -1.243415   -3.197536   -0.001622
C        1.005694    2.640370   -0.179974
H        2.082741    2.678318   -0.277740
C        0.093335    3.688363   -0.113854
H        0.323965    4.745782   -0.144328
H       -3.821009    1.465474    0.228518
H       -2.149202    3.622706    0.068418
N        0.350616    1.440795   -0.113833
Pd       0.764281   -0.623636   -0.136629
C        2.615145   -1.950298   -0.332152
C        2.925512   -0.569277   -0.232102
H        2.665777   -2.435972   -1.303837
H        2.853049   -2.602210    0.507134
H        1.074829   -2.226938   -0.167095
H        3.136760   -0.044418   -1.162929
C        3.539697    0.023180    1.016750
H        3.242085   -0.533152    1.912505
H        4.638161    0.000164    0.957225
H        3.237142    1.065513    1.154516

32
Pd-H-t_193, G=-795.158951 a.u., freq(imag)=i718.70
C        2.838681    0.634608    0.110265
C        1.147431   -1.081240   -0.051548
C        2.083452   -2.114370   -0.035109
C        3.459979   -1.732680    0.059289
C        3.831518   -0.403347    0.130012
C        2.751775    2.017734    0.155222
C        0.605925    1.247089   -0.000007
H        4.238285   -2.491923    0.076393
H        4.877025   -0.124067    0.200955
H        3.516833    2.774273    0.226198
N        1.398741    2.349076    0.087144
N        1.506923    0.233412    0.017311
C        0.900158    3.715245    0.107795
H        1.188984    4.212099    1.039591
H        1.302716    4.280247   -0.739064
H       -0.187246    3.681647    0.037050
C       -0.058713   -2.840211   -0.189570
H       -0.961628   -3.432004   -0.270217
C        1.255417   -3.287239   -0.128191
H        1.577890   -4.320244   -0.150144
N       -0.131620   -1.452177   -0.140524
Pd      -1.322633    0.377074   -0.132926
C       -3.541469    0.889710   -0.293920
C       -3.291909   -0.504928   -0.222507
H       -3.788294    1.335719   -1.254448
H       -3.995731    1.384931    0.563009
H       -2.219163    1.726635   -0.137766
H       -3.289870   -1.053036   -1.163932
C       -3.607290   -1.314803    1.014313
H       -3.522661   -0.709676    1.923508
H       -4.633944   -1.707484    0.966107
H       -2.930142   -2.168116    1.113578

29
Pd-H-t_194, G=-701.749109 a.u., freq(imag)=i602.20
C       -1.904419   -0.715956    0.082800
C       -3.072369   -1.489841    0.206378
C       -2.660519   -2.830020    0.215635
C       -1.261295   -2.821284    0.097246
N       -0.807037   -1.552462    0.016901
H       -4.088098   -1.121415    0.280075
H       -3.290737   -3.706481    0.297216
H       -0.577655   -3.659863    0.066181
C       -1.681283    0.694982    0.013323
C       -2.713070    1.662203    0.045444
N       -0.376291    1.102054   -0.096762
C       -2.406470    3.006194   -0.042913
H       -3.740978    1.328371    0.136951
C       -0.096091    2.413672   -0.188705
C       -1.065208    3.404120   -0.166801
H       -3.199859    3.748581   -0.019380
H        0.954767    2.667507   -0.283991
H       -0.782743    4.448253   -0.244349
Pd       1.003869   -0.561402   -0.131970
C        3.227603   -0.893256   -0.391906
C        2.899011    0.469470   -0.208202
H        3.430692   -1.268412   -1.391382
H        3.738445   -1.428414    0.406144
H        1.918351   -1.872656   -0.182803
H        2.839460    1.084773   -1.106230
C        3.225658    1.197147    1.076943
H        3.232064    0.513544    1.932367
H        4.218215    1.666389    1.012607
H        2.504099    1.992567    1.290804

29
Pd-H-t_195, G=-721.995798 a.u., freq(imag)=i493.92
C        0.532950    2.789143   -0.172164
C       -0.538494    3.620802   -0.121873
C       -1.700757    2.793176   -0.024501
C       -1.275081    1.494105   -0.020459
O        0.108105    1.480971   -0.109740
H        1.598278    2.935021   -0.251470
H       -0.511917    4.700676   -0.152631
H       -2.724755    3.133896    0.032299
C       -1.935197    0.201612    0.046584
C       -3.330615    0.107486    0.150711
N       -1.158112   -0.912865    0.002964
C       -3.928350   -1.144515    0.208633
H       -3.930193    1.010081    0.185336
C       -1.748549   -2.123880    0.060716
C       -3.123648   -2.285522    0.162710
H       -5.007437   -1.230375    0.288811
H       -1.085631   -2.979479    0.022414
H       -3.547986   -3.282337    0.204961
Pd       0.964363   -0.624932   -0.136792
C        3.019270   -1.650461   -0.372948
C        3.113044   -0.259136   -0.201367
H        3.083834   -2.079980   -1.369144
H        3.289362   -2.312966    0.447021
H        1.420288   -2.120595   -0.187165
H        3.213119    0.342069   -1.106501
C        3.573679    0.377781    1.084181
H        3.402661   -0.270234    1.948887
H        4.651842    0.581087    1.020594
H        3.080243    1.338732    1.264859

31
Pd-H-t_196, G=-798.184575 a.u., freq(imag)=i597.49
C       -3.693385    1.511982    0.014897
C       -2.307033    1.725178   -0.059814
C       -1.304220    0.737768   -0.052525
C       -4.377797    0.300830    0.111533
C       -1.360660   -0.646532    0.020688
C       -3.885492   -1.013441    0.158634
C       -2.564979   -1.464710    0.120437
H       -4.309160    2.407909   -0.005232
H       -5.459955    0.386857    0.156995
H       -4.642476   -1.791357    0.235044
O       -0.068090    1.331348   -0.139670
N       -0.259530   -1.426399    0.007973
C       -0.701123   -2.725502    0.096526
H        0.012274   -3.538736    0.103836
C       -0.281262    2.704022   -0.205820
C       -1.598556    2.985767   -0.160828
H       -2.043401    3.970459   -0.195340
H        0.610324    3.306363   -0.282486
C       -2.080150   -2.799589    0.166525
H       -2.676487   -3.698363    0.240993
Pd       1.601091   -0.432540   -0.125865
C        3.886308   -0.712212   -0.320785
C        3.497778    0.634651   -0.200790
H        4.125189   -1.119661   -1.299877
H        4.353730   -1.212447    0.525516
H        2.569259   -1.665985   -0.161047
H        3.405680    1.204526   -1.126949
C        3.688667    1.432444    1.062564
H        3.724834    0.794604    1.950788
H        4.636587    1.985862    1.004144
H        2.896284    2.176883    1.197494

27
Pd-H-t_197, G=-683.473257 a.u., freq(imag)=i671.09
C       -0.136562    2.724393   -0.195008
C       -1.339514    3.343913   -0.113175
C       -2.342341    2.326341    0.010111
C       -1.704140    1.113315   -0.002460
O       -0.332813    1.352593   -0.128337
H        0.885076    3.048102   -0.306690
H       -1.504027    4.412614   -0.140040
H       -3.408929    2.473824    0.096238
C       -2.063365   -0.271248    0.074940
C       -3.309060   -0.894694    0.204789
N       -1.068970   -1.231908    0.020472
C       -3.059404   -2.281476    0.230302
H       -4.269528   -0.399069    0.271277
C       -1.678104   -2.443851    0.115909
H       -3.792939   -3.072778    0.319795
H       -1.097277   -3.356856    0.096261
Pd       0.875704   -0.537593   -0.133817
C        3.032331   -1.248170   -0.317539
C        2.909628    0.161895   -0.230235
H        3.230738   -1.704391   -1.284564
H        3.439764   -1.793464    0.532721
H        1.661052   -1.928170   -0.158722
H        2.959239    0.717452   -1.167395
C        3.287198    0.926555    1.016165
H        3.174509    0.312204    1.915538
H        4.334664    1.257131    0.961720
H        2.670540    1.823475    1.140016

17
Pd-I-c_031, G=-882.352114 a.u.
C       -2.828315    0.640571    0.012914
H       -3.690809    1.291998   -0.035721
C       -2.908439   -0.661942    0.238531
H       -3.827804   -1.212081    0.397430
F       -1.805412   -1.455078    0.292901
Cl      -1.301426    1.475229   -0.237435
Pd       0.371052   -0.406138   -0.054203
C        2.225918    0.412104   -0.343823
C        2.685360   -0.995606   -0.194981
H        2.188458    0.792137   -1.368563
H        1.776138   -1.706889   -0.026142
H        3.297277   -1.175562    0.692407
H        3.128749   -1.418121   -1.100255
C        2.559854    1.437040    0.698561
H        2.475492    1.045518    1.717678
H        3.605941    1.752753    0.553617
H        1.944831    2.336401    0.595988

17
Pd-I-c_032, G=-820.609032 a.u.
C       -2.609207    0.794761   -0.010933
H       -3.451979    1.481303   -0.056326
C       -2.888552   -0.487423    0.205806
H       -3.852597   -0.955732    0.347336
F       -1.867805   -1.431416    0.277053
S       -1.022508    1.526392   -0.233654
Pd       0.247241   -0.412049   -0.043223
C        2.090440    0.336044   -0.340599
C        2.637935   -1.072982   -0.183150
H        2.124804    0.703026   -1.369563
H        1.810604   -1.823632    0.009385
H        3.300980   -1.177044    0.681484
H        3.127576   -1.449468   -1.086434
C        2.552140    1.377374    0.657790
H        2.450165    1.026773    1.690544
H        3.613430    1.620419    0.488946
H        1.977783    2.302461    0.554389

21
Pd-I-c_033, G=-860.253683 a.u.
C        2.663768    0.145073   -0.469380
H        3.588536    0.657555   -0.716548
C        2.668293   -1.174072   -0.317294
H        3.527379   -1.828297   -0.408317
F        1.537232   -1.871212   -0.018962
S        1.195964    1.158426   -0.397657
C        1.529693    2.152899    1.118363
H        0.670662    2.813997    1.253285
H        1.658149    1.508083    1.987662
H        2.424514    2.754520    0.942872
Pd      -0.462109   -0.481571    0.121324
C       -2.224136    0.546018    0.186006
C       -2.823881   -0.795647    0.486575
H       -2.141706    1.214750    1.046670
H       -2.017944   -1.619558    0.530529
H       -3.501637   -1.155336   -0.291910
H       -3.275050   -0.861246    1.480041
C       -2.576179    1.239846   -1.102419
H       -2.546177    0.563986   -1.963190
H       -3.603166    1.629746   -1.024678
H       -1.922389    2.095468   -1.295236

21
Pd-I-c_034, G=-492.199720 a.u.
C       -2.480182    0.646943    0.040807
H       -3.330669    1.331582    0.016541
C       -2.710852   -0.815490    0.245076
H       -3.741282   -1.171185    0.383665
N       -1.271668    1.052007   -0.101132
O       -1.769964   -1.597828    0.256540
C       -1.005143    2.472968   -0.304503
H       -0.360887    2.823645    0.507384
H       -0.459924    2.592494   -1.245722
H       -1.925292    3.065324   -0.328722
Pd       0.220036   -0.474001   -0.056313
C        2.061549    0.374445   -0.324238
C        2.501270   -1.051137   -0.292924
H        2.048313    0.831520   -1.316818
H        1.595402   -1.769913   -0.109338
H        3.155040   -1.300676    0.546661
H        2.890454   -1.425497   -1.242292
C        2.495957    1.303586    0.779889
H        2.404666    0.847069    1.770970
H        3.554291    1.568011    0.634281
H        1.934051    2.242374    0.764755

25
Pd-I-c_035, G=-798.228442 a.u.
C       -2.411778    1.026117    0.069803
H       -3.258111    1.706858    0.100194
C       -2.661451   -0.410203    0.157251
H       -3.697473   -0.747950    0.256616
N       -1.698508   -1.265101    0.120395
C       -0.647989    3.336449   -0.174902
H       -0.011985    3.693992    0.641588
H       -0.172319    3.605835   -1.123788
H       -1.629440    3.813802   -0.109040
C       -1.995978   -2.688734    0.212978
H       -1.619665   -3.192946   -0.684019
H       -1.470842   -3.109256    1.077760
H       -3.070097   -2.884578    0.312908
P       -0.815083    1.511805   -0.070065
Pd       0.391888   -0.430857   -0.091629
C        2.375446    0.095555   -0.293701
C        2.609657   -1.384933   -0.387666
H        2.470464    0.628364   -1.241902
H        1.632311   -1.985039   -0.254173
H        3.237741   -1.778716    0.416601
H        2.961350   -1.715261   -1.367979
C        2.955324    0.837626    0.887959
H        2.717418    0.352424    1.841197
H        4.052037    0.865098    0.801212
H        2.608173    1.874150    0.925632

21
Pd-I-c_036, G=-815.170812 a.u.
C       -2.805818    0.005365    0.187020
H       -3.888730    0.024809    0.307314
C       -2.141029    1.297260    0.007453
H       -2.765322    2.193074   -0.027401
N       -0.861495    1.387983   -0.108753
C       -0.264964    2.706668   -0.296433
H        0.426184    2.899296    0.529725
H        0.312707    2.700940   -1.226125
H       -1.019250    3.499215   -0.335198
S       -2.015611   -1.427314    0.206965
Pd       0.277119   -0.419259   -0.086252
C        2.266506    0.152698   -0.284662
C        2.446508   -1.318844   -0.365366
H        2.340573    0.683927   -1.235855
H        1.422218   -1.886553   -0.199720
H        3.048506   -1.746076    0.441026
H        2.745693   -1.691185   -1.347211
C        2.822192    0.897674    0.902085
H        2.627280    0.380295    1.847505
H        3.913854    0.988233    0.795672
H        2.428702    1.916167    0.967114

21
Pd-I-c_037, G=-877.372328 a.u.
C        2.840698    0.247384   -0.181524
H        3.910689    0.232727   -0.307450
C        2.043094    1.333492   -0.067252
H        2.570397    2.292931   -0.049880
N        0.691855    1.390952   -0.003913
C        0.094547    2.646038    0.409591
H       -0.865527    2.803231   -0.092494
H       -0.084680    2.703615    1.495818
H        0.745519    3.491147    0.138133
Cl       2.102904   -1.376280   -0.169921
Pd      -0.278324   -0.401172    0.085904
C       -2.231019    0.112405    0.253461
C       -2.451041   -1.373666    0.402936
H       -2.379176    0.679402    1.175422
H       -1.474550   -1.961726    0.235263
H       -3.114144   -1.798000   -0.357986
H       -2.763286   -1.679945    1.404225
C       -2.845087    0.780710   -0.959994
H       -2.659954    0.208817   -1.875794
H       -3.935765    0.874885   -0.837961
H       -2.446142    1.788743   -1.106136

21
Pd-I-c_038, G=-516.998312 a.u.
C        2.815061   -0.545189   -0.203146
H        3.815665   -0.926274   -0.327464
C        2.375976    0.720508   -0.109211
H        3.141118    1.500751   -0.072688
N        1.068637    1.125985   -0.107508
C        0.796130    2.427241    0.472196
H       -0.175126    2.796900    0.129241
H        0.787292    2.434654    1.575821
H        1.556599    3.154816    0.144863
F        1.853540   -1.574414   -0.201069
Pd      -0.192045   -0.458890    0.052873
C       -2.024997    0.332456    0.289659
C       -2.512571   -1.101352    0.378639
H       -2.066529    0.868087    1.241787
H       -1.661255   -1.843773    0.205629
H       -3.235205   -1.363254   -0.401226
H       -2.897071   -1.375681    1.364631
C       -2.540985    1.164962   -0.867326
H       -2.474476    0.625861   -1.818547
H       -3.596534    1.437260   -0.708358
H       -1.974387    2.095652   -0.968531

29
Pd-I-c_039, G=-551.663762 a.u.
C        2.544794    0.040297   -0.200084
H        3.628167   -0.103988   -0.288960
C        2.080119    1.311513   -0.054089
H        2.688938    2.206684   -0.140402
N        1.747899   -1.041867   -0.266407
N        0.634400    1.519331    0.082976
C        2.345300   -2.352837   -0.158767
H        1.797788   -3.079976   -0.773316
H        3.390607   -2.349083   -0.510453
H        2.355382   -2.744843    0.874747
C        0.137499    2.367659   -1.028552
H       -0.936653    2.544266   -0.926537
H        0.658679    3.337136   -1.019839
H        0.339681    1.864387   -1.974869
C        0.321936    2.171929    1.380737
H        0.816541    3.153687    1.436771
H       -0.759041    2.310030    1.485007
H        0.693619    1.542631    2.190013
Pd      -0.248071   -0.455504    0.054551
C       -2.288921   -0.178495    0.340540
C       -2.245416   -1.672769    0.359422
H       -2.468042    0.268819    1.322412
H       -1.156360   -2.080627    0.149774
H       -2.810787   -2.156177   -0.443428
H       -2.470291   -2.131719    1.325529
C       -3.084225    0.485592   -0.765851
H       -2.828000    0.076406   -1.750739
H       -4.168581    0.350021   -0.624763
H       -2.903008    1.565974   -0.796382

25
Pd-I-c_040, G=-532.253786 a.u.
C       -2.646891    0.406005   -0.090418
H       -3.725948    0.380861   -0.184752
C       -1.881802    1.512129    0.010600
H       -2.384579    2.482019   -0.028116
N       -0.523677    1.520267    0.191623
C        0.166618    2.741660   -0.178026
H        1.159609    2.766732    0.280600
H        0.296146    2.874319   -1.266419
H       -0.388304    3.617761    0.195342
O       -1.997564   -0.844496   -0.201565
C       -2.533427   -1.842862    0.669520
H       -3.595972   -2.002339    0.444272
H       -1.983737   -2.767911    0.477143
H       -2.425499   -1.548003    1.720227
Pd       0.236280   -0.333061   -0.159327
C        2.238491   -0.075876   -0.215695
C        2.313693   -1.563853   -0.504912
H        2.507910    0.545954   -1.074001
H        1.280723   -2.051228   -0.456362
H        2.889247   -2.124633    0.239835
H        2.664135   -1.801374   -1.513131
C        2.890565    0.401899    1.068443
H        2.597679   -0.213918    1.926296
H        3.989113    0.365162    0.990307
H        2.613374    1.436882    1.291862

29
Pd-I-c_041, G=-838.318843 a.u.
C       -0.984317    2.194846   -0.016969
H       -1.069297    3.288095   -0.020519
C       -2.143152    1.454638    0.090033
H       -3.107046    1.949980    0.154298
N        0.263160    1.714745   -0.128907
C        1.374392    2.640215   -0.177270
H        2.044763    2.413893   -1.016739
H        1.017023    3.672977   -0.306005
H        1.978342    2.615432    0.742547
C       -3.012698   -1.025330   -1.235587
H       -2.962293   -2.120004   -1.218006
H       -4.057392   -0.719184   -1.104387
H       -2.664207   -0.673924   -2.210907
C       -2.733002   -0.998456    1.613964
H       -3.785316   -0.697569    1.679839
H       -2.679399   -2.093107    1.610862
H       -2.205498   -0.624310    2.495947
P       -1.933666   -0.300294    0.089994
Pd       0.475697   -0.340678   -0.120924
C        2.542202   -0.594141   -0.288760
C        2.126440   -2.026152   -0.376382
H        2.877832   -0.165074   -1.235093
H        0.963000   -2.157426   -0.218391
H        2.520958   -2.662545    0.422152
H        2.274605   -2.489656   -1.354872
C        3.381707   -0.174365    0.900481
H        2.972540   -0.561026    1.841526
H        4.415197   -0.546904    0.812698
H        3.437569    0.915200    0.982944

25
Pd-I-c_042, G=-855.259071 a.u.
C       -2.560305    0.877297   -0.164972
H       -3.605059    1.140326   -0.272601
C       -1.578272    1.827548   -0.055012
H       -1.902292    2.873249   -0.004113
N       -0.252624    1.620192   -0.021496
C        0.639167    2.749308    0.129425
H        1.152308    2.746835    1.102791
H        1.412433    2.755989   -0.650574
H        0.084491    3.696352    0.054824
S       -2.105996   -0.811752   -0.351246
C       -2.434283   -1.558066    1.309376
H       -3.509448   -1.532479    1.504522
H       -2.096384   -2.598994    1.283914
H       -1.900283   -1.006643    2.085321
Pd       0.350008   -0.321916   -0.241088
C        2.396906   -0.203127   -0.186173
C        2.301943   -1.673812   -0.483169
H        2.737878    0.399120   -1.031786
H        1.195938   -2.036940   -0.497846
H        2.743530   -2.313950    0.287237
H        2.657834   -1.959344   -1.476312
C        3.031221    0.205714    1.127886
H        2.630701   -0.371233    1.969411
H        4.121217    0.046987    1.105469
H        2.862811    1.266390    1.336051

25
Pd-I-c_043, G=-917.039243 a.u.
C        2.805964   -0.213601    0.100103
H        3.871153   -0.381644    0.197747
C        2.244274    0.982719    0.225831
H        2.894317    1.833045    0.434033
N        0.836035    1.306045    0.071070
C        0.677093    2.042179   -1.227095
H       -0.368927    2.325517   -1.350865
H        1.297282    2.947841   -1.228312
H        0.980911    1.393702   -2.049876
C        0.433373    2.197042    1.203306
H       -0.612094    2.482433    1.078248
H        0.557920    1.663776    2.146982
H        1.050651    3.105100    1.212873
Cl       1.911956   -1.679683   -0.245734
Pd      -0.400668   -0.509298    0.043540
C       -2.333021    0.104555    0.376278
C       -2.593109   -1.362002    0.292341
H       -2.341968    0.514171    1.389360
H       -1.608021   -1.958781    0.086481
H       -3.219127   -1.658150   -0.553117
H       -2.927033   -1.813958    1.229334
C       -2.929774    1.017436   -0.662626
H       -2.801475    0.634816   -1.680620
H       -4.011044    1.113151   -0.480442
H       -2.516106    2.029020   -0.603535

25
Pd-I-c_044, G=-556.673789 a.u.
C        2.648140   -1.040514   -0.113900
H        3.585521   -1.580932   -0.140986
C        2.494111    0.261560    0.076562
H        3.378611    0.880192    0.219469
N        1.213899    0.952336    0.083468
C        1.159896    1.851981   -1.113131
H        0.214553    2.396480   -1.108991
H        1.988193    2.571815   -1.083113
H        1.233824    1.252564   -2.021405
C        1.119896    1.772691    1.330992
H        0.172152    2.314149    1.331205
H        1.168734    1.117144    2.201529
H        1.944166    2.496940    1.372620
F        1.574131   -1.861661   -0.304405
Pd      -0.383002   -0.537173    0.015586
C       -2.166562    0.377701    0.386802
C       -2.689811   -1.016302    0.239028
H       -2.105313    0.735911    1.417807
H       -1.831691   -1.771519    0.019175
H       -3.351224   -1.154784   -0.619730
H       -3.116552   -1.431832    1.155214
C       -2.591150    1.431547   -0.601228
H       -2.539389    1.081669   -1.637376
H       -3.636073    1.712565   -0.399066
H       -1.999014    2.346226   -0.498719

25
Pd-I-c_045, G=-532.275276 a.u.
C        2.388205   -1.203427   -0.255441
H        3.318170   -1.775396   -0.381999
C        2.487188    0.135095   -0.064249
H        3.421512    0.690262   -0.040521
O        1.278868   -1.886727   -0.303475
N        1.257038    0.924208    0.090357
C        1.140350    1.907073   -1.016267
H        1.122157    1.370604   -1.965535
H        0.226231    2.497137   -0.907103
H        2.006386    2.585919   -1.005690
C        1.257667    1.640735    1.391146
H        1.338156    0.910735    2.197247
H        2.117166    2.326337    1.442318
H        0.334780    2.217613    1.504782
Pd      -0.315335   -0.534670    0.027009
C       -2.091118    0.443575    0.377130
C       -2.631946   -0.952652    0.275868
H       -2.090819    0.841466    1.396312
H       -1.786369   -1.724603    0.034006
H       -3.324577   -1.109722   -0.556532
H       -3.042932   -1.354444    1.205613
C       -2.564217    1.456049   -0.646511
H       -2.475435    1.072451   -1.669998
H       -3.619600    1.726998   -0.486159
H       -1.986395    2.385118   -0.583914

29
Pd-I-c_046, G=-571.941326 a.u.
C        2.617723    0.195173   -0.071085
H        3.700318    0.107707   -0.078802
C        1.999737    1.364088    0.088294
H        2.577834    2.278773    0.198079
O        1.917707   -0.963772   -0.273071
N        0.550510    1.514998    0.077007
C        0.163722    2.296672   -1.138176
H        0.476933    1.754791   -2.031485
H       -0.918619    2.433297   -1.152306
H        0.648484    3.281735   -1.122742
C        2.655326   -2.197219   -0.112214
H        3.553995   -2.170251   -0.735023
H        2.919508   -2.344971    0.938931
H        1.995474   -2.993624   -0.453921
C        0.127634    2.256191    1.302879
H       -0.955929    2.388943    1.288104
H        0.416238    1.687712    2.188000
H        0.607384    3.243673    1.333159
Pd      -0.313305   -0.485312    0.034670
C       -2.316065   -0.277763    0.368624
C       -2.286450   -1.770750    0.278986
H       -2.419123    0.112911    1.384362
H       -1.205375   -2.159502    0.070216
H       -2.845812   -2.179157   -0.566480
H       -2.529492   -2.283367    1.212695
C       -3.099730    0.496576   -0.661455
H       -2.894406    0.159752   -1.683155
H       -4.176489    0.361794   -0.479195
H       -2.905502    1.571514   -0.594860

33
Pd-I-c_047, G=-878.011120 a.u.
C       -2.569715    0.410666    0.153646
H       -3.657898    0.363625    0.243942
C       -1.932567    1.581267    0.075404
H       -2.507790    2.505511    0.102753
N       -1.905407   -0.880359    0.128909
P       -0.119426    1.636290   -0.068805
C       -2.203730   -1.598056    1.401785
H       -3.286097   -1.732917    1.538253
H       -1.728027   -2.581485    1.373717
H       -1.804195   -1.028426    2.243000
C       -2.431024   -1.666969   -1.023864
H       -1.955603   -2.650902   -1.027780
H       -3.519577   -1.801149   -0.950386
H       -2.195331   -1.148943   -1.955516
C        0.449034    2.682850    1.334694
H        1.533653    2.814931    1.277903
H       -0.028749    3.667936    1.299858
H        0.206426    2.197171    2.283386
C        0.231958    2.649924   -1.564519
H       -0.228495    3.640314   -1.480930
H        1.314107    2.771045   -1.674481
H       -0.154065    2.145751   -2.454212
Pd       0.369378   -0.591368   -0.095259
C        2.409762   -0.633678   -0.326244
C        2.247346   -2.135735   -0.383869
H        2.650568   -0.184929   -1.292502
H        1.157822   -2.461771   -0.238846
H        2.767904   -2.656486    0.425296
H        2.506414   -2.566797   -1.354379
C        3.240280   -0.071314    0.808778
H        2.908662   -0.438140    1.786614
H        4.292202   -0.369664    0.686829
H        3.217861    1.022700    0.824211

25
Pd-I-c_048, G=-855.264539 a.u.
C        2.731890   -0.339011   -0.049694
H        3.808581   -0.506292   -0.057519
C        2.306865    0.924259    0.094424
H        2.984529    1.772994    0.188746
N        0.886172    1.287240    0.079227
C        0.619475    2.091548   -1.144307
H       -0.429494    2.394055   -1.173250
H        1.252558    2.991548   -1.149936
H        0.851110    1.484971   -2.020717
C        0.576291    2.096060    1.286368
H       -0.473027    2.400567    1.269435
H        0.769133    1.494375    2.175729
H        1.210284    2.995459    1.315355
S        1.723534   -1.753997   -0.232258
Pd      -0.334470   -0.501318    0.049378
C       -2.298487    0.160870    0.373249
C       -2.524467   -1.307792    0.297048
H       -2.363641    0.572610    1.383465
H       -1.519279   -1.903991    0.069091
H       -3.151188   -1.631666   -0.538973
H       -2.835309   -1.779675    1.232163
C       -2.937728    1.040373   -0.679958
H       -2.756011    0.660636   -1.692566
H       -4.028873    1.103630   -0.543169
H       -2.556516    2.066816   -0.630472

29
Pd-I-c_049, G=-894.930739 a.u.
C        2.487256    0.872056   -0.046263
H        3.548068    1.100395    0.013005
C        1.582932    1.814155    0.216938
H        1.902478    2.821423    0.486866
N        0.139291    1.638992    0.132056
C       -0.346536    2.366049   -1.085098
H       -1.431525    2.272578   -1.149023
H       -0.080887    3.429704   -1.024804
H        0.110761    1.929618   -1.974066
C       -0.479104    2.242290    1.350744
H       -1.564160    2.151346    1.283828
H       -0.122281    1.716055    2.237482
H       -0.215245    3.305730    1.427917
S        2.054107   -0.749313   -0.631993
C        2.945435   -1.817195    0.570696
H        2.587427   -1.647242    1.586800
H        2.752597   -2.849166    0.268615
H        4.017098   -1.617796    0.498648
Pd      -0.358705   -0.500413   -0.028068
C       -2.381577   -0.595288    0.437450
C       -2.121872   -2.045584    0.246899
H       -2.470835   -0.278342    1.478980
H       -0.998006   -2.243684   -0.065052
H       -2.658784   -2.496376   -0.591668
H       -2.198291   -2.647741    1.154974
C       -3.316062    0.114046   -0.509992
H       -3.114572   -0.134056   -1.557840
H       -4.354172   -0.181596   -0.296208
H       -3.272852    1.201058   -0.388098

21
Pd-I-c_050, G=-778.812631 a.u.
C       -2.429798   -1.503234    0.242899
H       -3.283427   -2.184102    0.370381
C       -2.702738   -0.070895    0.103065
H       -3.728767    0.286777    0.125290
O       -1.288012   -1.980800    0.224880
P       -1.348588    0.901977   -0.082306
C       -1.789708    2.670643   -0.249444
H       -2.872102    2.809504   -0.186231
H       -1.297572    3.243551    0.544325
H       -1.425170    3.044077   -1.212983
Pd       0.451384   -0.498097   -0.057191
C        2.169742    0.596190   -0.319317
C        2.859951   -0.739662   -0.342414
H        2.078458    1.077448   -1.295456
H        2.127766   -1.611225   -0.187730
H        3.569482   -0.873128    0.479021
H        3.313184   -0.978597   -1.307826
C        2.481360    1.548226    0.808424
H        2.425891    1.065692    1.790267
H        3.509336    1.922813    0.687292
H        1.819310    2.418812    0.800701

17
Pd-I-c_051, G=-795.750286 a.u.
C       -2.782310   -0.691384    0.246801
H       -3.795592   -1.092709    0.386786
C       -2.641708    0.772831   -0.011436
H       -3.541454    1.386841   -0.045053
O       -1.807382   -1.429737    0.303340
S       -1.178842    1.467736   -0.243322
Pd       0.253251   -0.401403   -0.041301
C        2.125803    0.376699   -0.352742
C        2.579102   -1.044346   -0.213701
H        2.110068    0.758354   -1.376745
H        1.692117   -1.759349   -0.021742
H        3.219612   -1.216990    0.655318
H        3.012123   -1.458154   -1.128102
C        2.542795    1.390487    0.679105
H        2.429344    1.018780    1.703012
H        3.608713    1.625263    0.532767
H        1.993963    2.330907    0.571894

17
Pd-I-c_052, G=-857.970167 a.u.
C       -2.762841    0.524466    0.072676
H       -3.665656    1.113701    0.061026
C       -2.601409   -0.802369    0.280127
H       -3.533083   -1.357020    0.465561
O       -1.506251   -1.500173    0.289438
Cl      -1.279654    1.505003   -0.239819
Pd       0.257990   -0.382623   -0.061242
C        2.134344    0.400668   -0.353008
C        2.536200   -1.027201   -0.211337
H        2.177419    0.790939   -1.372974
H        1.593734   -1.701226    0.003078
H        3.165067   -1.240464    0.657637
H        2.937749   -1.486231   -1.117686
C        2.563004    1.392916    0.703494
H        2.406167    1.000799    1.715270
H        3.632785    1.634395    0.604440
H        2.006610    2.331215    0.610498

17
Pd-I-c_053, G=-497.589246 a.u.
C       -2.542878    1.003586   -0.070181
H       -3.248161    1.810921   -0.177846
C       -2.695695   -0.296372    0.239232
H       -3.724165   -0.631185    0.428583
O       -1.751480   -1.199630    0.338089
F       -1.203899    1.449428   -0.319255
Pd       0.120571   -0.317254   -0.058311
C        2.034838    0.363210   -0.388076
C        2.340472   -1.056849   -0.114066
H        2.096745    0.661973   -1.437625
H        1.325956   -1.658286    0.124345
H        2.913754   -1.246229    0.797037
H        2.721815   -1.630267   -0.961530
C        2.450352    1.433681    0.591269
H        2.307550    1.111659    1.629357
H        3.512985    1.693358    0.466872
H        1.871641    2.350404    0.432647

21
Pd-I-c_054, G=-512.846905 a.u.
C       -2.550695   -0.863530    0.198607
H       -3.522387   -1.358895    0.322024
C       -2.558503    0.430184   -0.185999
H       -3.415120    1.038887   -0.447330
O       -1.486290   -1.592085    0.431014
O       -1.290511    1.050265   -0.438261
C       -1.190183    2.360875    0.128552
H       -1.995427    2.987264   -0.274714
H       -1.269196    2.324199    1.221062
H       -0.226881    2.775620   -0.173718
Pd       0.222360   -0.457595   -0.038867
C        2.076391    0.363982   -0.425792
C        2.485822   -1.039146   -0.153648
H        2.108362    0.654217   -1.478918
H        1.548281   -1.701363    0.165401
H        3.134221   -1.171685    0.717099
H        2.857963   -1.594290   -1.017413
C        2.534361    1.449551    0.522644
H        2.409463    1.152003    1.570603
H        3.598548    1.688467    0.371316
H        1.974879    2.378027    0.364283

25
Pd-I-c_055, G=-818.939084 a.u.
C        2.145172   -1.742622   -0.293161
H        2.908791   -2.522780   -0.439333
C        2.573751   -0.438825   -0.150689
H        3.627959   -0.177854   -0.183649
O        0.927269   -2.165037   -0.275528
C        1.419784    2.070852   -1.221118
H        1.275079    1.616709   -2.204680
H        0.659121    2.843809   -1.070938
H        2.411240    2.538207   -1.188754
C        1.572300    1.720248    1.628383
H        1.541579    1.036623    2.480600
H        2.551778    2.212652    1.603188
H        0.795162    2.481329    1.755304
P        1.292275    0.758581    0.074473
Pd      -0.522471   -0.600273    0.031302
C       -2.128275    0.627822    0.345249
C       -3.000927   -0.621900    0.345334
H       -2.058570    1.086653    1.335972
H       -2.406630   -1.563345    0.127856
H       -3.763321   -0.611175   -0.441473
H       -3.468552   -0.825764    1.313376
C       -2.451471    1.657939   -0.725081
H       -2.432471    1.220851   -1.730647
H       -3.454365    2.088543   -0.573595
H       -1.737421    2.488568   -0.709473

21
Pd-I-c_056, G=-835.865743 a.u.
C       -2.661361    0.062442   -0.287913
H       -3.634451    0.442618   -0.575375
C       -2.451999   -1.192010    0.220763
H       -3.345182   -1.811545    0.394776
O       -1.322016   -1.743571    0.514703
S       -1.255877    1.078225   -0.636353
C       -1.235402    2.288261    0.761696
H       -1.273061    1.760180    1.715311
H       -0.323061    2.886400    0.689403
H       -2.107370    2.939632    0.657712
Pd       0.353347   -0.524259   -0.009267
C        2.156029    0.333321   -0.466472
C        2.723609   -0.980925    0.003029
H        2.205165    0.472285   -1.549538
H        1.891191   -1.694836    0.367617
H        3.370353   -0.895656    0.881766
H        3.212035   -1.565332   -0.781487
C        2.545259    1.580076    0.301416
H        2.384127    1.463079    1.379925
H        3.609662    1.820874    0.152936
H        1.969975    2.448208   -0.037840

21
Pd-I-c_057, G=-897.618058 a.u.
C       -2.843310   -0.052322    0.307964
H       -3.891607   -0.207320    0.522384
C       -2.292395    1.153318    0.205385
H       -2.895516    2.048748    0.325734
O       -0.952061    1.371523   -0.014349
C       -0.631593    2.686076   -0.545096
H       -1.076964    3.452123    0.095398
H        0.452937    2.772256   -0.522861
H       -1.002130    2.771841   -1.569658
Cl      -1.931230   -1.539564    0.123307
Pd       0.403760   -0.422646   -0.114593
C        2.327712    0.297744   -0.212158
C        2.645125   -1.142858   -0.343656
H        2.371399    0.876956   -1.138414
H        1.653434   -1.785101   -0.287853
H        3.220618   -1.560783    0.486104
H        3.037515   -1.438707   -1.318968
C        2.711209    1.049724    1.030842
H        2.573424    0.453592    1.938786
H        3.776866    1.321309    0.971144
H        2.153948    1.987102    1.128362

21
Pd-I-c_058, G=-537.248225 a.u.
C       -2.782601   -0.801197    0.216342
H       -3.728374   -1.306623    0.347396
C       -2.597544    0.487440   -0.039100
H       -3.431233    1.173958   -0.135735
O       -1.336774    1.015163   -0.239428
C       -1.255087    2.460533   -0.156808
H       -1.396850    2.784580    0.877731
H       -0.263900    2.734106   -0.513946
H       -2.013882    2.900974   -0.809216
F       -1.700733   -1.640796    0.323181
Pd       0.330294   -0.468109   -0.058038
C        2.141814    0.430421   -0.347879
C        2.630859   -0.968945   -0.246934
H        2.094428    0.841979   -1.359820
H        1.734233   -1.702332   -0.042594
H        3.275376   -1.162486    0.614152
H        3.038649   -1.376019   -1.174819
C        2.481693    1.426077    0.724452
H        2.432206    0.994192    1.729315
H        3.512758    1.779772    0.566603
H        1.839071    2.310817    0.677053

29
Pd-I-c_059, G=-858.599127 a.u.
C        2.715377   -0.319255   -0.161472
H        3.752606   -0.637774   -0.242042
C        2.353491    0.966884   -0.062739
H        3.131578    1.725952   -0.071596
O        1.803198   -1.336252   -0.182810
C        0.301316    2.600910   -1.329296
H        0.432908    2.076727   -2.279333
H       -0.722986    2.981683   -1.276211
H        0.995097    3.447466   -1.285278
C        2.340382   -2.680812   -0.174199
H        3.032830   -2.809300   -1.010695
H        2.841551   -2.877423    0.777636
H        1.489115   -3.349330   -0.294790
C        0.475556    2.489846    1.575246
H       -0.550296    2.857897    1.675164
H        0.724011    1.897286    2.459419
H        1.154583    3.347086    1.512488
P        0.613763    1.444361    0.067451
Pd      -0.435341   -0.600365    0.065535
C       -2.406959   -0.155609    0.321280
C       -2.641623   -1.652124    0.330284
H       -2.502849    0.307950    1.305896
H       -1.677075   -2.244270    0.198368
H       -3.265142   -1.989874   -0.502333
H       -3.030128   -2.019989    1.283804
C       -3.073151    0.644937   -0.775359
H       -2.870589    0.236279   -1.771035
H       -4.163548    0.628090   -0.628233
H       -2.764325    1.694241   -0.757621

21
Pd-I-c_060, G=-835.841749 a.u.
C       -2.773340   -0.097353    0.112899
H       -3.851519   -0.221197    0.193370
C       -2.325101    1.132490   -0.155464
H       -2.939853    2.013588   -0.309913
O       -0.947653    1.368498   -0.361385
C       -0.521984    2.676829    0.032170
H       -0.569472    2.793945    1.120771
H        0.502528    2.800268   -0.318648
H       -1.161596    3.427492   -0.447536
S       -1.795613   -1.538735    0.329517
Pd       0.301474   -0.417771   -0.094570
C        2.293605    0.226783   -0.351431
C        2.469778   -1.233947   -0.309486
H        2.368202    0.680288   -1.341740
H        1.416411   -1.799941   -0.066806
H        3.066797   -1.611615    0.525136
H        2.741789   -1.708089   -1.254074
C        2.839799    1.068023    0.778575
H        2.652472    0.603059    1.753523
H        3.928049    1.206446    0.681324
H        2.392880    2.068049    0.790067

25
Pd-I-c_061, G=-875.511011 a.u.
C       -2.567796    0.768652    0.010111
H       -3.640220    0.916116    0.085225
C       -1.750313    1.814852    0.142181
H       -2.119858    2.821490    0.319081
O       -0.377408    1.712080    0.096767
C        0.324749    2.953214   -0.168697
H       -0.019607    3.721329    0.529307
H        1.381344    2.752867   -0.002202
H        0.152427    3.264454   -1.202405
S       -2.003972   -0.865280   -0.409076
C       -2.536052   -1.832010    1.064758
H       -3.624884   -1.790497    1.139677
H       -2.227481   -2.864826    0.886308
H       -2.072240   -1.448106    1.973982
Pd       0.434573   -0.362465   -0.223987
C        2.503619   -0.140996   -0.121605
C        2.443911   -1.570602   -0.471316
H        2.762472    0.536482   -0.938895
H        1.300211   -1.932636   -0.530694
H        2.828837   -2.251336    0.292170
H        2.792851   -1.821800   -1.474699
C        2.960767    0.290282    1.245120
H        2.603840   -0.381715    2.032815
H        4.060950    0.288079    1.282511
H        2.640497    1.310977    1.478977

21
Pd-I-c_062, G=-1101.785171 a.u.
C       -2.812177   -0.656162    0.162359
H       -3.854630   -0.965843    0.247044
C       -2.561481    0.752746    0.042875
H       -3.407639    1.436684    0.040993
S       -1.675185   -1.865964    0.186672
P       -0.966336    1.288579   -0.085530
C       -0.903691    3.113695   -0.225016
H       -1.906988    3.544788   -0.174197
H       -0.288712    3.520019    0.585772
H       -0.433550    3.388635   -1.176079
Pd       0.458123   -0.479077   -0.070572
C        2.367981    0.329522   -0.299590
C        2.779524   -1.106573   -0.407700
H        2.365945    0.877258   -1.243330
H        1.892786   -1.834795   -0.252610
H        3.469401   -1.421503    0.380688
H        3.143011   -1.387347   -1.399015
C        2.842754    1.130393    0.887728
H        2.682104    0.606273    1.836361
H        3.925152    1.307926    0.794481
H        2.359985    2.110444    0.938474

25
Pd-I-c_063, G=-1203.696393 a.u.
C        2.846894   -0.764030   -0.110011
H        3.851855   -1.168216   -0.159100
C        2.550881    0.528654    0.005400
H        3.389878    1.223199    0.052793
P        0.862468    1.216031    0.075422
C        0.803315    2.386693   -1.343915
H       -0.151547    2.920424   -1.339968
H        1.616357    3.117189   -1.275011
H        0.891430    1.834588   -2.283275
C        0.867308    2.288050    1.570912
H       -0.090642    2.812321    1.643571
H        0.999160    1.675198    2.466485
H        1.672019    3.028919    1.516358
Cl       1.645449   -2.049678   -0.206022
Pd      -0.558216   -0.596223    0.053523
C       -2.403135    0.257532    0.328955
C       -2.918827   -1.161748    0.324307
H       -2.383031    0.719237    1.318506
H       -2.087962   -1.932932    0.176816
H       -3.599269   -1.365289   -0.507142
H       -3.358955   -1.461648    1.279089
C       -2.890315    1.186683   -0.757240
H       -2.778700    0.755091   -1.757390
H       -3.961328    1.388651   -0.604238
H       -2.377724    2.152597   -0.728953

25
Pd-I-c_064, G=-1141.924602 a.u.
C        2.704287   -0.927187   -0.159790
H        3.702926   -1.360050   -0.238754
C        2.597216    0.420388   -0.036165
H        3.478725    1.060074   -0.019381
P        0.961114    1.141666    0.075218
C        0.831165    2.366446   -1.301927
H       -0.118252    2.907704   -1.248392
H        1.656024    3.086676   -1.251802
H        0.880309    1.835398   -2.256171
C        0.940035    2.215632    1.578049
H       -0.015657    2.744555    1.650806
H        1.063954    1.589856    2.465788
H        1.753412    2.949730    1.542393
S        1.413036   -2.095244   -0.213649
Pd      -0.501731   -0.586954    0.053972
C       -2.337854    0.351077    0.332332
C       -2.885146   -1.059549    0.358651
H       -2.361492    0.836462    1.311157
H       -2.078192   -1.852017    0.157733
H       -3.616829   -1.255837   -0.432317
H       -3.287344   -1.359058    1.330547
C       -2.852882    1.254505   -0.773536
H       -2.719508    0.802787   -1.763823
H       -3.927861    1.463827   -0.650887
H       -2.336814    2.220826   -0.775179

29
Pd-I-c_065, G=-1181.586687 a.u.
C        2.649403    0.728552   -0.199093
H        3.731257    0.844398   -0.230288
C        1.837883    1.767757    0.031537
H        2.273128    2.756970    0.175050
P        0.023250    1.598136    0.116319
C       -0.615337    2.662895   -1.243539
H       -1.708767    2.681509   -1.214293
H       -0.241228    3.687027   -1.139928
H       -0.298737    2.258983   -2.208727
C       -0.452514    2.482299    1.658680
H       -1.543134    2.494510    1.748896
H       -0.036448    1.964922    2.527173
H       -0.087779    3.515034    1.643425
S        2.071459   -0.909493   -0.613602
C        3.021551   -1.936619    0.577987
H        2.783536   -2.977281    0.346652
H        4.089944   -1.771250    0.419977
H        2.741944   -1.704470    1.606415
Pd      -0.367760   -0.663890   -0.019933
C       -2.392093   -0.748029    0.399749
C       -2.189409   -2.239452    0.326659
H       -2.532956   -0.370226    1.414282
H       -1.109468   -2.526758    0.052183
H       -2.770597   -2.714273   -0.469122
H       -2.339218   -2.747985    1.282370
C       -3.322551   -0.117078   -0.612079
H       -3.076980   -0.406403   -1.639712
H       -4.355395   -0.442971   -0.417863
H       -3.315830    0.975098   -0.546111

17
Pd-I-c_066, G=-1180.978687 a.u.
C       -2.326667    1.333125   -0.048136
H       -2.991271    2.196058   -0.091449
C       -2.926088    0.150499    0.124605
H       -3.989312   -0.017425    0.223631
S       -0.632023    1.734381   -0.215816
Cl      -2.009138   -1.367851    0.219222
Pd       0.363040   -0.366928   -0.070518
C        2.279837    0.246771   -0.314863
C        2.671810   -1.214252   -0.229012
H        2.359810    0.663940   -1.321316
H        1.766386   -1.883352   -0.052660
H        3.324487   -1.432830    0.622122
H        3.103667   -1.604491   -1.155151
C        2.817373    1.181051    0.748424
H        2.668927    0.779943    1.757020
H        3.898403    1.338572    0.605625
H        2.329158    2.158498    0.696186

21
Pd-I-c_067, G=-1158.862304 a.u.
C       -2.673039    0.695427   -0.160634
C       -1.924640    1.808483   -0.031477
S       -1.947954   -0.914717   -0.376689
S       -0.184113    1.957715    0.043615
C       -2.380982   -1.732785    1.214329
H       -3.468374   -1.796040    1.305229
H       -1.962713   -2.742740    1.187745
H       -1.962665   -1.174711    2.053438
H       -3.756614    0.736740   -0.222262
H       -2.447193    2.763764    0.032932
Pd       0.452302   -0.270928   -0.217119
C        2.473282    0.069426   -0.189392
C        2.609359   -1.420438   -0.398638
H        2.720502    0.662046   -1.072861
H        1.586688   -1.941434   -0.417878
H        3.132948   -1.927068    0.418737
H        3.047232   -1.693232   -1.363130
C        3.036966    0.655862    1.088454
H        2.719763    0.088768    1.971197
H        4.138645    0.650080    1.067133
H        2.713295    1.692682    1.220507

21
Pd-I-c_068, G=-1220.618615 a.u.
C       -2.516578    0.842057   -0.341003
H       -3.282711    1.585712   -0.548000
C       -2.898031   -0.386083   -0.000040
H       -3.937712   -0.680895    0.085724
S       -0.844171    1.411547   -0.596710
C       -0.732098    2.676764    0.738515
H        0.262113    3.121814    0.668725
H       -1.484260    3.444978    0.544514
H       -0.881528    2.223034    1.718307
Cl      -1.810104   -1.709445    0.367982
Pd       0.482365   -0.495527   -0.040526
C        2.399075    0.153210   -0.420702
C        2.754329   -1.265118   -0.104535
H        2.402772    0.403876   -1.483791
H        1.818834   -1.889583    0.175866
H        3.384638   -1.373235    0.782044
H        3.150401   -1.821023   -0.958067
C        2.904734    1.252132    0.475008
H        2.752930    1.032351    1.537091
H        3.987994    1.369252    0.316375
H        2.447645    2.216034    0.233635

23
Pd-I-c_069, G=-1035.973102 a.u.
C       -2.006711   -0.740563    0.106905
C       -1.945005    0.637662   -0.060574
C       -3.113784    1.391610   -0.119293
C       -4.341421    0.736164   -0.006400
C       -4.394122   -0.649668    0.161957
C       -3.218988   -1.401344    0.219803
H       -3.062647    2.467216   -0.250462
H       -5.256948    1.316522   -0.051223
H       -5.351560   -1.152485    0.248708
H       -3.227887   -2.478420    0.349331
F       -0.848224   -1.475074    0.162178
Cl      -0.377148    1.464566   -0.200752
Pd       1.287424   -0.405690   -0.079832
C        3.136200    0.442358   -0.283881
C        3.606988   -0.967148   -0.194023
H        3.124000    0.873077   -1.288910
H        2.701035   -1.693830   -0.079013
H        4.201420   -1.185160    0.696686
H        4.074410   -1.341459   -1.108221
C        3.440528    1.417123    0.815641
H        3.334729    0.974611    1.811651
H        4.486587    1.747676    0.711662
H        2.818783    2.314888    0.744441

25
Pd-I-c_070, G=-1012.648703 a.u.
C       -4.306969   -0.779860    0.173519
C       -4.732668    0.563065    0.022859
C       -3.939075    1.676159   -0.138461
C       -3.035806   -1.312534    0.196148
C       -2.527240    1.729200   -0.189488
C       -1.742311   -0.704858    0.077793
C       -1.612324    0.711499   -0.095570
H       -5.106575   -1.507393    0.288959
H       -5.806870    0.726023    0.037363
H       -4.441975    2.633577   -0.239404
H       -2.985245   -2.390425    0.325735
H       -2.084019    2.712839   -0.322625
F       -0.321313    1.168009   -0.190618
S       -0.397187   -1.756172    0.156866
Pd       1.569635   -0.311943   -0.104119
C        3.283116    0.869593   -0.286266
C        3.932754   -0.444458   -0.231082
H        3.187183    1.321419   -1.276999
H        3.093895   -1.301216   -0.120200
H        4.539554   -0.629772    0.658375
H        4.421044   -0.763382   -1.154249
C        3.355655    1.831980    0.861366
H        3.362595    1.323917    1.831605
H        4.284145    2.420592    0.789919
H        2.529073    2.551146    0.831808

23
Pd-I-c_071, G=-974.221980 a.u.
C       -1.985382   -0.718031    0.099330
C       -1.788497    0.653926   -0.064265
C       -2.961766    1.432091   -0.127099
C       -4.225262    0.853656   -0.028627
C       -4.367020   -0.527563    0.135321
C       -3.225137   -1.327074    0.200169
H       -2.861691    2.506086   -0.255138
H       -5.106074    1.487613   -0.081452
H       -5.350732   -0.980425    0.211162
H       -3.280887   -2.403736    0.326017
F       -0.876030   -1.549581    0.167599
S       -0.196571    1.430919   -0.182555
Pd       1.186300   -0.428855   -0.062816
C        2.982568    0.444176   -0.300160
C        3.611960   -0.933867   -0.186300
H        3.006657    0.851480   -1.314092
H        2.828126   -1.740303   -0.040150
H        4.264007   -1.032640    0.687156
H        4.139013   -1.244363   -1.093579
C        3.361342    1.473351    0.744010
H        3.270527    1.076552    1.760905
H        4.405847    1.792746    0.599732
H        2.727979    2.361876    0.667200

27
Pd-I-c_072, G=-1013.872633 a.u.
C        1.946628   -0.852100    0.161845
C        1.806960    0.501320   -0.147284
C        2.909502    1.176778   -0.687173
C        4.112796    0.499235   -0.886373
C        4.220700   -0.854424   -0.557396
C        3.127847   -1.547102   -0.029215
H        2.817018    2.225927   -0.951235
H        4.963070    1.028153   -1.304084
H        5.156230   -1.381007   -0.716637
H        3.182394   -2.599488    0.228091
F        0.866567   -1.534677    0.669021
S        0.260788    1.380405    0.111954
C        0.428572    1.922000    1.867552
H        1.271147    2.613951    1.929559
H       -0.496023    2.442172    2.128304
H        0.582043    1.067201    2.526876
Pd      -1.267838   -0.449268    0.181507
C       -3.074226    0.357164   -0.305817
C       -3.584756   -1.042596   -0.123313
H       -3.319556    1.044382    0.507852
H       -2.740091   -1.764317    0.184393
H       -3.968801   -1.490465   -1.043527
H       -4.292194   -1.146849    0.703404
C       -3.118048    0.986616   -1.672824
H       -2.772503    0.305834   -2.457641
H       -4.159803    1.257113   -1.905580
H       -2.529956    1.907973   -1.711558

29
Pd-I-c_073, G=-1069.439154 a.u.
C        4.637769    0.541386    0.241227
C        4.293905   -0.777050    0.337201
C        3.022712   -1.366049    0.069912
C        3.779449    1.607479   -0.158098
C        1.801730   -0.786157   -0.132472
C        2.421376    1.634184   -0.301674
C        1.400316    0.618387   -0.066384
H        5.676114    0.803267    0.424638
H        5.078259   -1.483414    0.594369
H        3.025666   -2.452461    0.048852
H        4.281954    2.548220   -0.371831
H        2.020723    2.582573   -0.641925
N        0.142042    0.963003    0.119703
C       -0.178345    2.383976    0.292391
H       -0.231192    2.903816   -0.673771
H       -1.148671    2.470395    0.776966
H        0.558871    2.890212    0.925280
Cl       0.505226   -1.957498   -0.447832
Pd      -1.457885   -0.415117    0.087149
C       -3.178208    0.653658    0.387903
C       -3.776158   -0.713915    0.432806
H       -3.083167    1.146054    1.358530
H       -2.975972   -1.532696    0.193235
H       -4.517062   -0.903205   -0.348606
H       -4.134074   -1.019931    1.417858
C       -3.562577    1.573572   -0.744216
H       -3.581238    1.056402   -1.709061
H       -4.571824    1.972714   -0.561365
H       -2.890611    2.433046   -0.818349

29
Pd-I-c_074, G=-709.083185 a.u.
C       -4.658357    0.198814    0.196977
C       -4.222253   -1.095069    0.268751
C       -2.879200   -1.558445    0.187042
C       -3.856106    1.364487    0.025372
C       -1.722463   -0.859799    0.035439
C       -2.500452    1.517703   -0.100712
C       -1.415487    0.554927   -0.099638
H       -5.728423    0.367852    0.276409
H       -4.970667   -1.871299    0.398920
H       -2.734774   -2.633932    0.251508
H       -4.416622    2.295960   -0.007684
H       -2.180617    2.545753   -0.212427
N       -0.151180    0.921501   -0.227082
C        0.167590    2.337521   -0.428307
H       -0.099209    2.940949    0.449346
H        1.236663    2.442366   -0.598129
H       -0.349307    2.744387   -1.306417
F       -0.612059   -1.665446   -0.009697
Pd       1.407351   -0.481364   -0.124067
C        3.191943    0.482504   -0.119748
C        3.734918   -0.913262   -0.153684
H        3.260225    1.024059   -1.066745
H        2.877340   -1.697228   -0.110938
H        4.330758   -1.179201    0.723256
H        4.243091   -1.174491   -1.084399
C        3.450954    1.334407    1.097232
H        3.319458    0.776725    2.029871
H        4.488985    1.699289    1.069385
H        2.805209    2.217328    1.119634

37
Pd-I-c_075, G=-743.752539 a.u.
C       -3.787039    0.486480   -1.243805
C       -2.610212    1.146410   -0.765328
C       -1.550632    0.668632   -0.044764
C       -4.295746   -0.719044   -0.854332
C       -1.338640   -0.738056    0.341061
C       -3.726618   -1.602933    0.112433
C       -2.468834   -1.603883    0.641451
H       -4.381387    1.068519   -1.943495
H       -2.564373    2.192702   -1.046113
H       -5.255081   -1.015070   -1.269754
H       -4.377058   -2.407329    0.449141
C        0.173493   -2.528244    0.901640
H       -0.389883   -3.247675    0.295047
H        1.236353   -2.729956    0.782922
H       -0.082040   -2.686543    1.958100
H       -2.254108   -2.399751    1.347740
C       -0.368848    2.832892   -0.370973
H       -0.318891    2.647315   -1.445821
H       -1.211500    3.502140   -0.150023
H        0.548401    3.332882   -0.053118
C       -0.534704    1.815992    1.828018
H       -0.550568    0.875058    2.378890
H        0.348824    2.383867    2.127313
H       -1.436596    2.394742    2.066673
N       -0.100393   -1.150689    0.492723
N       -0.461958    1.548047    0.357613
Pd       1.389381    0.241242    0.063045
C        3.122783   -0.811446   -0.212147
C        3.692460    0.559159   -0.386464
H        3.378473   -1.290723    0.736210
H        2.849589    1.374019   -0.323199
H        4.109584    0.752690   -1.378410
H        4.374997    0.875379    0.405276
C        3.123821   -1.753037   -1.394533
H        2.812029   -1.254086   -2.318419
H        4.135461   -2.153265   -1.557997
H        2.464989   -2.611099   -1.226919

27
Pd-I-c_076, G=-645.789871 a.u.
C       -4.212492   -0.606564    0.188472
C       -3.147273   -1.444232    0.212997
C       -1.808467   -0.904785    0.088454
C       -1.640676    0.603096   -0.060941
C       -2.841006    1.423240   -0.077328
C       -4.055348    0.834222    0.044469
H       -5.219158   -1.004215    0.278103
H       -3.243523   -2.519275    0.319604
H       -2.769347    2.498975   -0.174056
H       -4.951496    1.447099    0.038293
O       -0.801733   -1.630583    0.094597
N       -0.408243    1.011664   -0.155479
C       -0.054669    2.417670   -0.312587
H        0.448037    2.748761    0.602784
H        0.659878    2.501137   -1.135856
H       -0.905225    3.071020   -0.510896
Pd       1.095102   -0.478460   -0.087463
C        2.932055    0.408499   -0.236491
C        3.392015   -1.012026   -0.237988
H        2.970049    0.902947   -1.210431
H        2.490316   -1.750187   -0.115273
H        4.015154   -1.283873    0.617904
H        3.825773   -1.348266   -1.182178
C        3.314807    1.297603    0.921270
H        3.177217    0.803167    1.888743
H        4.377327    1.570967    0.838296
H        2.748165    2.233593    0.917853

29
Pd-I-c_077, G=-684.696757 a.u.
C       -4.100763   -1.157196    0.192847
C       -2.782017   -1.594860    0.157435
C       -1.550349   -0.900893    0.053836
C       -4.608603    0.139454    0.137867
C       -1.395702    0.575168   -0.066862
C       -3.854911    1.309145    0.028441
C       -2.479624    1.496571   -0.058754
H       -4.840763   -1.951800    0.278175
H       -2.627320   -2.669448    0.217751
H       -5.688530    0.252162    0.186436
H       -4.431127    2.233431    0.007262
O       -0.482103   -1.606193    0.055959
N       -0.126132    0.986056   -0.185940
H       -2.188319    2.538172   -0.130964
C        0.169503    2.398142   -0.354041
H       -0.343391    2.819389   -1.232035
H       -0.127627    2.990810    0.525359
H        1.241211    2.526310   -0.500171
Pd       1.310350   -0.470568   -0.099134
C        3.141578    0.413216   -0.202283
C        3.619185   -1.012853   -0.196922
H        3.258762    0.913851   -1.167743
H        2.728934   -1.754357   -0.078518
H        4.247999   -1.274068    0.659698
H        4.078860   -1.343486   -1.131572
C        3.541972    1.290314    0.968291
H        3.392561    0.779697    1.926481
H        4.603125    1.578635    0.905847
H        2.957683    2.216732    0.988933

33
Pd-I-c_078, G=-724.342624 a.u.
C        4.099087    0.736815    0.683030
C        2.821466    1.299647    0.410524
C        1.651237    0.716280   -0.005226
C        4.539079   -0.535594    0.438884
C        1.361804   -0.712080   -0.205311
C        3.779435   -1.584705   -0.143297
C        2.440172   -1.653226   -0.423826
H        4.819705    1.435973    1.098902
H        2.775289    2.368497    0.584665
H        5.576272   -0.759834    0.670508
H        4.342672   -2.482257   -0.389178
O        0.544977    1.492630   -0.247696
N        0.099155   -1.095326   -0.263682
H        2.123783   -2.588686   -0.869325
C       -0.218828   -2.507807   -0.479667
H       -1.289769   -2.655564   -0.360826
H        0.051904   -2.828152   -1.494713
H        0.298638   -3.152274    0.241646
C        0.643461    2.931399   -0.277553
H        1.440320    3.238868   -0.959969
H       -0.318490    3.277708   -0.652422
H        0.817804    3.326918    0.727347
Pd      -1.418783    0.327004   -0.134141
C       -3.193849   -0.646667    0.022917
C       -3.750326    0.741977   -0.051435
H       -3.325963   -1.239167   -0.885819
H       -2.893194    1.531706   -0.081714
H       -4.305629    1.048783    0.838897
H       -4.303677    0.959413   -0.967361
C       -3.382089   -1.430762    1.299788
H       -3.198746   -0.820410    2.190062
H       -4.416506   -1.801645    1.355818
H       -2.728189   -2.307450    1.338328

37
Pd-I-c_079, G=-1030.389769 a.u.
C       -3.892761    0.016984   -1.276753
C       -2.773076    0.807824   -0.857642
C       -1.661611    0.465572   -0.136719
C       -4.283255   -1.192190   -0.778665
C       -1.314695   -0.882223    0.337334
C       -3.638409   -1.927417    0.266524
C       -2.379418   -1.786049    0.768748
H       -4.541368    0.484425   -2.013469
H       -2.825450    1.839105   -1.197660
H       -5.215146   -1.609679   -1.150911
H       -4.231885   -2.727377    0.704426
C        0.288541   -2.540274    0.997353
H       -0.302661   -3.323433    0.508413
H        1.341887   -2.739305    0.814997
H        0.118334   -2.599619    2.081021
H       -2.109375   -2.465273    1.571503
C       -0.655753    3.171010   -0.847545
H       -0.572910    2.890301   -1.901369
H       -1.632507    3.630576   -0.663634
H        0.116852    3.916645   -0.633227
C       -0.774996    2.319902    1.921779
H       -0.708199    1.496420    2.638166
H       -0.055725    3.089888    2.218670
H       -1.784863    2.741658    1.947120
N       -0.048155   -1.208987    0.482932
P       -0.339712    1.711849    0.229991
Pd       1.496715    0.192962    0.059669
C        3.197582   -1.014046   -0.190534
C        3.819903    0.321014   -0.323496
H        3.380911   -1.515426    0.761887
H        2.996801    1.191554   -0.274972
H        4.264840    0.526900   -1.300620
H        4.478875    0.611567    0.497030
C        3.142019   -1.927959   -1.391514
H        2.878597   -1.386025   -2.306439
H        4.122844   -2.398391   -1.556966
H        2.419574   -2.738458   -1.252341

27
Pd-I-c_080, G=-968.759241 a.u.
C       -1.907520   -0.783553    0.093391
C       -1.594169    0.669188   -0.108016
C       -2.705224    1.608787   -0.097132
C       -3.970239    1.176619    0.134821
C       -4.259957   -0.221184    0.357265
C       -3.269240   -1.157287    0.343297
H       -2.512070    2.664353   -0.237286
H       -4.787765    1.890384    0.164875
H       -5.287895   -0.521333    0.536128
H       -3.486442   -2.207798    0.504385
N       -0.345129    1.024902   -0.276096
C       -0.020182    2.424289   -0.566755
H       -0.676043    2.839530   -1.338324
H       -0.115889    3.029541    0.343832
H        1.008215    2.486550   -0.915054
S       -0.727139   -1.959514   -0.025806
Pd       1.192950   -0.422187   -0.157325
C        2.977693    0.641512   -0.053978
C        3.536261   -0.733482   -0.080255
H        3.063544    1.190997   -0.994574
H        2.674781   -1.547079   -0.095768
H        4.078853   -1.022318    0.823572
H        4.083180   -0.990269   -0.989969
C        3.136576    1.483759    1.187280
H        2.950273    0.911133    2.102015
H        4.165434    1.869844    1.243317
H        2.472250    2.353117    1.175844

29
Pd-I-c_081, G=-1007.669050 a.u.
C       -4.653072    0.511238    0.065707
C       -4.282707   -0.819828   -0.000664
C       -2.998890   -1.384629    0.029935
C       -3.770603    1.598008    0.166812
C       -1.712318   -0.832061    0.061564
C       -2.390109    1.631935    0.125202
C       -1.395628    0.607602   -0.047967
H       -5.716188    0.737944    0.067684
H       -5.093909   -1.543706   -0.055206
H       -2.992106   -2.472046    0.024760
H       -4.241289    2.572103    0.292244
H       -1.981756    2.628147    0.247786
N       -0.125726    0.950514   -0.270691
C        0.204396    2.349735   -0.518301
H        0.183943    2.952716    0.402822
H        1.208538    2.408199   -0.934351
H       -0.487805    2.806596   -1.238711
S       -0.408995   -1.967716    0.184862
Pd       1.406772   -0.426396   -0.093022
C        3.175405    0.657205   -0.228735
C        3.743067   -0.721523   -0.172430
H        3.240104    1.127813   -1.213148
H        2.898948   -1.535707   -0.018761
H        4.381114   -0.917521    0.694605
H        4.215807   -1.064785   -1.095601
C        3.480786    1.600256    0.917084
H        3.350379    1.109534    1.888555
H        4.517964    1.968736    0.868121
H        2.826772    2.478411    0.896003

33
Pd-I-c_082, G=-1047.327185 a.u.
C       -4.509242    0.750705   -0.547630
C       -4.123699   -0.501782   -0.928139
C       -2.902026   -1.171362   -0.598648
C       -3.756825    1.660738    0.260317
C       -1.725298   -0.683743   -0.096107
C       -2.431880    1.641918    0.579956
C       -1.377361    0.718888    0.162021
H       -5.511590    1.070603   -0.819800
H       -4.842255   -1.100162   -1.481885
H       -2.906777   -2.238552   -0.808053
H       -4.321999    2.499955    0.660173
H       -2.093533    2.448812    1.222631
N       -0.122179    1.106109    0.115449
C        0.193471    2.523894    0.308610
H        0.247246    2.777416    1.376122
H        1.163760    2.733530   -0.136833
H       -0.547494    3.173305   -0.170318
S       -0.418769   -1.913570    0.130142
C       -0.450837   -2.130851    1.959611
H        0.349586   -2.834994    2.199133
H       -0.273418   -1.182936    2.470020
H       -1.412432   -2.557126    2.251936
Pd       1.423729   -0.293961   -0.227515
C        3.135929    0.828554   -0.539112
C        3.675047   -0.511199   -0.897728
H        2.943519    1.490762   -1.385785
H        2.883587   -1.361587   -0.683983
H        4.505954   -0.847118   -0.271122
H        3.882006   -0.654828   -1.959873
C        3.684101    1.518000    0.688171
H        3.801092    0.827034    1.530117
H        4.676347    1.938641    0.466308
H        3.052137    2.351271    1.008514

27
Pd-I-c_083, G=-1030.977061 a.u.
C        1.996783   -0.691306   -0.043950
C        1.544188    0.638970    0.167487
C        2.568658    1.620473    0.016742
C        3.885993    1.283308   -0.274313
C        4.276587   -0.045472   -0.451487
C        3.304866   -1.041705   -0.336620
H        2.311371    2.666403    0.130840
H        4.619192    2.080498   -0.371835
H        5.304375   -0.306844   -0.681617
H        3.558757   -2.088059   -0.476213
N        0.258538    0.934242    0.527074
C       -0.057256    2.327467    0.774684
H        0.002398    2.963057   -0.127166
H       -1.068907    2.407306    1.176063
H        0.624018    2.759572    1.523999
Cl       0.806654   -2.022449    0.075548
Pd      -1.211403   -0.434218    0.149219
C       -2.906451    0.660125   -0.017166
C       -3.586585   -0.683181   -0.119853
H       -3.082146    1.170724    0.933658
H       -2.822499   -1.544646   -0.080048
H       -4.092854   -0.847836   -1.075734
H       -4.252194   -0.910504    0.717391
C       -2.996437    1.590078   -1.208744
H       -2.779457    1.070339   -2.148152
H       -4.007799    2.019691   -1.288643
H       -2.294675    2.423715   -1.111135

35
Pd-I-c_084, G=-705.269052 a.u.
C       -2.735887   -1.538004    0.101703
C       -1.637027   -0.688552    0.034195
C       -1.779168    0.727096   -0.068740
C       -3.119812    1.214608   -0.085517
C       -4.208150    0.354207   -0.007580
C       -4.038014   -1.030449    0.086982
H       -2.587651   -2.613460    0.167654
H       -3.291838    2.282746   -0.157072
H       -5.211971    0.774142   -0.020283
H       -4.890329   -1.699788    0.148519
C       -0.831941    2.930396   -0.251035
H        0.151655    3.405204   -0.320390
H       -1.402794    3.229108   -1.148291
H       -1.350607    3.371580    0.619489
C       -0.008358   -2.116690    1.193901
H        1.029495   -2.457359    1.176741
H       -0.190976   -1.547285    2.106342
H       -0.669610   -2.993004    1.179782
N       -0.667932    1.498057   -0.145572
N       -0.257750   -1.239383    0.019533
C       -0.031693   -1.999934   -1.240140
H        0.998954   -2.359246   -1.276216
H       -0.715032   -2.857718   -1.297802
H       -0.218039   -1.339175   -2.087957
Pd       1.107037    0.425785    0.082316
C        3.007624   -0.368991    0.366816
C        3.351501    1.084898    0.368103
H        3.064309   -0.833837    1.355367
H        2.398188    1.757216    0.177638
H        4.005059    1.401406   -0.450505
H        3.703636    1.478884    1.324879
C        3.603536   -1.233975   -0.725904
H        3.456701   -0.792692   -1.719313
H        4.686871   -1.377108   -0.586112
H        3.154414   -2.234118   -0.733425

29
Pd-I-c_085, G=-684.696757 a.u.
C       -4.100763   -1.157195    0.192847
C       -2.782017   -1.594859    0.157434
C       -1.550349   -0.900893    0.053836
C       -4.608603    0.139454    0.137867
C       -1.395702    0.575167   -0.066862
C       -3.854911    1.309145    0.028442
C       -2.479624    1.496572   -0.058754
H       -4.840763   -1.951800    0.278175
H       -2.627321   -2.669448    0.217750
H       -5.688530    0.252162    0.186436
H       -4.431127    2.233431    0.007263
O       -0.482103   -1.606193    0.055959
N       -0.126132    0.986056   -0.185940
C        0.169503    2.398142   -0.354041
H       -0.127627    2.990810    0.525359
H        1.241211    2.526310   -0.500171
H       -0.343391    2.819389   -1.232036
H       -2.188319    2.538172   -0.130964
Pd       1.310350   -0.470568   -0.099134
C        3.141578    0.413216   -0.202284
C        3.619185   -1.012853   -0.196922
H        3.258762    0.913851   -1.167743
H        2.728934   -1.754357   -0.078517
H        4.247999   -1.274068    0.659699
H        4.078860   -1.343487   -1.131572
C        3.541972    1.290315    0.968290
H        3.392561    0.779698    1.926481
H        4.603124    1.578636    0.905846
H        2.957682    2.216732    0.988933

31
Pd-I-c_086, G=-685.864957 a.u.
C        3.185366   -0.973858   -0.269356
C        1.878771   -0.582661   -0.029331
C        1.498825    0.781622    0.138553
C        2.543162    1.727768   -0.002078
C        3.861544    1.335418   -0.244051
C        4.198106   -0.007591   -0.375085
H        3.433580   -2.023285   -0.386281
H        2.316275    2.783444    0.089439
H        4.629300    2.100171   -0.334895
H        5.221317   -0.315327   -0.566966
C       -0.141315    2.493661    0.591631
H       -1.174095    2.587024    0.933365
H        0.495603    2.987367    1.343422
H       -0.039271    3.065998   -0.348570
C        1.097096   -2.881127    0.026415
H        0.143615   -3.389792    0.176584
H        1.521961   -3.174043   -0.941321
H        1.791348   -3.154675    0.829689
N        0.202323    1.095503    0.458808
O        0.815015   -1.488482    0.057515
Pd      -1.155139   -0.376421    0.139319
C       -2.954555    0.528213    0.058720
C       -3.512116   -0.876926   -0.017650
H       -3.148393    1.021422    1.015734
H       -2.669681   -1.657921   -0.030386
H       -4.056646   -1.083870   -0.944237
H       -4.108192   -1.167825    0.851946
C       -3.207844    1.442152   -1.124198
H       -2.988547    0.945694   -2.075878
H       -4.260466    1.766941   -1.149867
H       -2.589909    2.343377   -1.063672

35
Pd-I-c_087, G=-991.927395 a.u.
C        2.968334    1.356920    0.009592
C        1.800077    0.585485    0.010917
C        1.840516   -0.850497   -0.063391
C        3.147792   -1.427523   -0.139308
C        4.287839   -0.638556   -0.137720
C        4.224375    0.762065   -0.063295
H        2.894802    2.442481    0.067156
H        3.252465   -2.504961   -0.198405
H        5.259388   -1.125824   -0.196214
H        5.127601    1.364148   -0.062766
C        0.778210   -3.004550   -0.141236
H       -0.228764   -3.433848   -0.129681
H        1.269653   -3.351382   -1.067318
H        1.332353   -3.449218    0.704132
C        0.063757    2.390387    1.584281
H       -0.916715    2.874227    1.639164
H        0.205861    1.779069    2.479211
H        0.842861    3.160345    1.551864
N        0.687460   -1.560524   -0.058953
C       -0.021853    2.495077   -1.303834
H       -0.996881    2.990507   -1.264943
H        0.767654    3.253895   -1.263128
H        0.059224    1.949645   -2.247635
P        0.150101    1.303100    0.095053
Pd      -1.164039   -0.525266    0.085305
C       -3.083671    0.219602    0.252343
C       -3.527758   -1.232321    0.318441
H       -3.215624    0.738347    1.206195
H       -2.658421   -1.957898    0.176329
H       -4.217760   -1.511589   -0.485712
H       -3.946164   -1.521501    1.287092
C       -3.640149    1.028680   -0.908496
H       -3.427242    0.554089   -1.874223
H       -4.733926    1.142744   -0.833815
H       -3.213132    2.037523   -0.934197

29
Pd-I-c_088, G=-1007.669049 a.u.
C       -3.770620    1.598009    0.166748
C       -4.653089    0.511233    0.065733
C       -4.282714   -0.819843   -0.000607
C       -2.390121    1.631933    0.125099
C       -2.998893   -1.384627    0.029957
C       -1.395642    0.607607   -0.047990
C       -1.712321   -0.832045    0.061541
H       -4.241300    2.572114    0.292115
H       -5.716206    0.737934    0.067738
H       -5.093910   -1.543731   -0.055097
H       -1.981784    2.628161    0.247579
H       -2.992098   -2.472046    0.024795
S       -0.409017   -1.967707    0.184824
N       -0.125706    0.950520   -0.270652
C        0.204396    2.349763   -0.518185
H        0.183610    2.952779    0.402913
H        1.208664    2.408302   -0.933914
H       -0.487625    2.806562   -1.238813
Pd       1.406781   -0.426410   -0.093012
C        3.175430    0.657193   -0.228759
C        3.743088   -0.721537   -0.172401
H        3.240130    1.127748   -1.213195
H        2.898971   -1.535722   -0.018742
H        4.381108   -0.917528    0.694655
H        4.215861   -1.064801   -1.095555
C        3.480779    1.600296    0.917025
H        3.350396    1.109609    1.888517
H        4.517943    1.968809    0.868040
H        2.826740    2.478433    0.895911

31
Pd-I-c_089, G=-1008.859612 a.u.
C       -1.959214   -0.503035   -0.146551
C       -1.522354    0.851267   -0.003730
C       -2.572804    1.816461    0.086338
C       -3.911111    1.452010    0.030992
C       -4.305936    0.118123   -0.124942
C       -3.310054   -0.850027   -0.221413
H       -2.324099    2.863928    0.203753
H       -4.665994    2.232152    0.104644
H       -5.354731   -0.155851   -0.180161
H       -3.574610   -1.895831   -0.360868
N       -0.201652    1.185017    0.041368
C        0.124061    2.597107    0.099699
H       -0.239251    3.072268    1.026907
H        1.204116    2.731847    0.065275
H       -0.305596    3.160476   -0.746109
S       -0.737315   -1.800436   -0.281096
C       -0.723961   -2.489006    1.428320
H       -1.697044   -2.938602    1.639411
H        0.051007   -3.259793    1.468465
H       -0.507149   -1.701516    2.151915
Pd       1.206253   -0.276087   -0.247793
C        2.996231    0.729737   -0.211304
C        3.540226   -0.618103   -0.587808
H        3.016352    1.462279   -1.021369
H        2.705929   -1.432174   -0.571053
H        4.263092   -1.025613    0.126438
H        3.921589   -0.684705   -1.609495
C        3.416432    1.299561    1.128812
H        3.361077    0.546788    1.923498
H        4.453637    1.668968    1.092104
H        2.783560    2.142668    1.422628

31
Pd-I-c_090, G=-1070.649051 a.u.
C        1.995167   -0.726301   -0.143945
C        1.634538    0.623351   -0.007573
C        2.625607    1.503288    0.446459
C        3.910337    1.050580    0.750863
C        4.238727   -0.294253    0.599298
C        3.271665   -1.192774    0.148442
H        2.406698    2.556522    0.568506
H        4.651797    1.759476    1.104937
H        5.235906   -0.651530    0.834615
H        3.499069   -2.247033    0.033311
N        0.289769    1.094626   -0.379519
C        0.235577    1.318000   -1.863614
H       -0.772792    1.634008   -2.139060
H        0.954164    2.096123   -2.149001
H        0.478932    0.393511   -2.387510
C       -0.077592    2.364299    0.308235
H       -1.114351    2.597819    0.069720
H        0.031985    2.243743    1.387016
H        0.542112    3.199902   -0.035926
Cl       0.801930   -1.927152   -0.680651
Pd      -1.193098   -0.473743    0.103672
C       -2.920670    0.453351    0.711781
C       -3.333201   -0.952580    0.990678
H       -2.669371    1.047202    1.593308
H       -2.515764   -1.710413    0.634351
H       -4.199630   -1.287553    0.413762
H       -3.427732   -1.195342    2.051042
C       -3.637846    1.216603   -0.372756
H       -3.809583    0.606985   -1.266130
H       -4.621485    1.539929    0.000700
H       -3.102477    2.126638   -0.662063

31
Pd-I-c_091, G=-710.288595 a.u.
C        1.907533   -0.819311   -0.341987
C        1.653852    0.508781    0.008847
C        2.705828    1.226014    0.588952
C        3.945505    0.615911    0.799780
C        4.158642   -0.711425    0.428833
C        3.122395   -1.447947   -0.151179
H        2.571870    2.260145    0.882598
H        4.746574    1.189193    1.254741
H        5.123067   -1.180389    0.593534
H        3.242525   -2.485401   -0.444266
N        0.334066    1.083023   -0.285898
C        0.272007    1.480094   -1.732161
H       -0.724388    1.868918   -1.952909
H        1.021965    2.253549   -1.938554
H        0.468962    0.610227   -2.359685
C        0.020958    2.264786    0.561541
H       -1.006121    2.571222    0.362537
H        0.126556    2.000294    1.614758
H        0.679645    3.108123    0.324048
F        0.870040   -1.547482   -0.887989
Pd      -1.109944   -0.538389    0.008183
C       -2.862222    0.207765    0.726257
C       -3.238250   -1.239825    0.778746
H       -2.634653    0.661186    1.694094
H       -2.386787   -1.911803    0.357336
H       -4.077081   -1.504948    0.129734
H       -3.364099   -1.633689    1.789724
C       -3.598199    1.118210   -0.222563
H       -3.753541    0.660609   -1.205008
H       -4.589738    1.350134    0.195523
H       -3.084429    2.076377   -0.351852

33
Pd-I-c_092, G=-724.350866 a.u.
C       -4.099887   -1.232893    0.040525
C       -2.836400   -1.590469    0.424279
C       -1.578452   -0.882047    0.337691
C       -4.550208   -0.019538   -0.549633
C       -1.465452    0.550632    0.032549
C       -3.812360    1.111254   -0.782225
C       -2.445533    1.367834   -0.471932
H       -4.864250   -1.993327    0.182235
H       -2.699441   -2.595213    0.816067
H       -5.599207    0.012477   -0.831435
H       -4.337846    1.951280   -1.228562
O       -0.532689   -1.549378    0.569824
N       -0.128849    1.095587    0.320765
C       -0.023631    1.360843    1.796686
H       -0.231620    0.445183    2.351059
H        0.990301    1.694930    2.024007
H       -0.739475    2.140213    2.087454
H       -2.153117    2.391109   -0.680064
C        0.219806    2.331276   -0.425140
H        1.266876    2.560178   -0.227295
H        0.084623    2.167292   -1.495665
H       -0.379332    3.190890   -0.099192
Pd       1.301642   -0.539542   -0.056574
C        3.095872    0.206405   -0.703848
C        3.425521   -1.244606   -0.791258
H        2.925365    0.697756   -1.665011
H        2.528868   -1.903610   -0.409347
H        4.228779   -1.568897   -0.124402
H        3.561124   -1.623442   -1.806406
C        3.833791    1.059670    0.300258
H        3.929484    0.564900    1.273103
H        4.850557    1.272162   -0.062242
H        3.347819    2.030786    0.446429

31
Pd-I-c_093, G=-685.882952 a.u.
C        4.181319   -0.773826   -0.104903
C        3.032220   -1.546774   -0.187534
C        1.739064   -0.961730   -0.122170
C        1.691466    0.448894    0.030615
C        2.852740    1.221573    0.107572
C        4.107436    0.618751    0.043984
H        5.153877   -1.258579   -0.156561
H        3.085029   -2.625618   -0.302979
H        2.785633    2.301681    0.218371
H        5.008296    1.221353    0.109050
O        0.656506   -1.695935   -0.200734
N        0.347597    1.081337    0.074609
C        0.163496    1.882635    1.313927
H        0.874747    2.718375    1.350404
H       -0.853575    2.281574    1.339393
H        0.325470    1.239042    2.179676
C        0.146491    1.944140   -1.120884
H        0.876438    2.764604   -1.130060
H        0.280074    1.340352   -2.019607
H       -0.862089    2.363196   -1.107930
Pd      -1.066327   -0.535969    0.050868
C       -2.948517    0.247807    0.343659
C       -3.323030   -1.202381    0.270951
H       -3.011781    0.667002    1.352370
H       -2.387401   -1.879014    0.070384
H       -3.971110   -1.461244   -0.571669
H       -3.705945   -1.625949    1.202957
C       -3.513719    1.175753   -0.712736
H       -3.360964    0.782221   -1.724868
H       -4.596057    1.327528   -0.577884
H       -3.048637    2.167142   -0.662248

35
Pd-I-c_094, G=-725.549174 a.u.
C       -3.145931    1.126236    0.146292
C       -1.867644    0.641056   -0.117394
C       -1.581776   -0.733471   -0.005522
C       -2.604838   -1.603067    0.374024
C       -3.887864   -1.120885    0.645698
C       -4.155924    0.238803    0.528357
H       -3.363677    2.184429    0.069158
H       -2.415439   -2.665999    0.464340
H       -4.667735   -1.812833    0.945763
H       -5.148875    0.623565    0.737874
C       -0.142572   -1.456648   -1.820059
H        0.874112   -1.764141   -2.075106
H       -0.846812   -2.247695   -2.106442
H       -0.390833   -0.541121   -2.357960
C       -1.042520    2.859640   -0.687278
H       -0.095947    3.270446   -1.037026
H       -1.812526    3.005852   -1.449869
H       -1.337744    3.339102    0.251104
N       -0.227734   -1.208471   -0.344487
C        0.144268   -2.450724    0.385559
H       -0.458893   -3.303745    0.054360
H        1.190046   -2.677223    0.177067
H        0.008295   -2.299605    1.457442
O       -0.806955    1.453633   -0.487600
Pd       1.142733    0.427175    0.121644
C        2.939703   -0.374591    0.651631
C        3.285893    1.057004    0.909167
H        2.774577   -0.974327    1.550020
H        2.398975    1.759599    0.617555
H        4.092429    1.443659    0.280440
H        3.437552    1.303963    1.962117
C        3.664741   -1.107371   -0.450841
H        3.762548   -0.501551   -1.358015
H        4.679945   -1.367823   -0.115702
H        3.170841   -2.050260   -0.708325

39
Pd-I-c_095, G=-1031.619111 a.u.
C        1.920263   -0.678495   -0.057555
C        1.745947    0.714926    0.020769
C        2.874886    1.551355    0.039464
C        4.159648    1.019024   -0.018340
C        4.327087   -0.364875   -0.098258
C        3.215941   -1.205870   -0.118358
H        2.750592    2.629212    0.100433
H        5.022818    1.676970   -0.001739
H        5.323874   -0.792651   -0.145226
H        3.367394   -2.278698   -0.181873
N        0.757116   -1.583077   -0.080517
P        0.055494    1.413262    0.087044
C        0.709091   -2.340756   -1.363201
H        1.587322   -2.986656   -1.489587
H       -0.186662   -2.967596   -1.372134
H        0.662826   -1.637703   -2.197281
C        0.801638   -2.527789    1.071551
H       -0.095537   -3.152283    1.052487
H        1.680248   -3.183814    1.031313
H        0.824517   -1.960255    2.004053
C       -0.071992    2.568474   -1.340619
H       -1.052356    3.053782   -1.332338
H        0.704166    3.339365   -1.291164
H        0.034200    2.013016   -2.276088
C       -0.003699    2.505529    1.567399
H        0.761207    3.287353    1.515394
H       -0.988644    2.979003    1.625985
H        0.151582    1.910835    2.471340
Pd      -1.232877   -0.450996    0.091193
C       -3.142665    0.279112    0.281577
C       -3.568829   -1.172730    0.338355
H       -3.218852    0.789321    1.244546
H       -2.687136   -1.890642    0.211971
H       -4.236738   -1.456663   -0.480486
H       -3.992283   -1.466005    1.302596
C       -3.684969    1.108569   -0.864807
H       -3.499441    0.641357   -1.838528
H       -4.773769    1.228097   -0.761245
H       -3.253264    2.114223   -0.877179

33
Pd-I-c_096, G=-1047.315688 a.u.
C        4.277563   -0.882016    0.065752
C        3.048916   -1.379681   -0.299090
C        1.727098   -0.822392   -0.233701
C        4.593638    0.376001    0.633153
C        1.467207    0.598020   -0.051025
C        3.729392    1.427169    0.812631
C        2.362579    1.527562    0.439682
H        5.111671   -1.568340   -0.057853
H        3.053293   -2.410265   -0.645138
H        5.626200    0.525509    0.936973
H        4.146334    2.332431    1.245941
N        0.118531    1.058571   -0.430006
C        0.046808    1.147637   -1.931622
H        0.292712    0.182861   -2.374190
H       -0.969805    1.421443   -2.218175
H        0.746510    1.912441   -2.291368
H        1.974700    2.528226    0.581084
C       -0.277342    2.375853    0.135980
H       -1.315309    2.556828   -0.137312
H       -0.193220    2.354614    1.223885
H        0.322995    3.198494   -0.272961
S        0.464189   -1.954769   -0.408507
Pd      -1.389404   -0.475281    0.132108
C       -3.149038    0.510283    0.692055
C       -3.535101   -0.885588    0.995920
H       -2.920558    1.131224    1.560441
H       -2.684840   -1.652339    0.657826
H       -4.377956   -1.266938    0.413036
H       -3.627300   -1.122699    2.057393
C       -3.852900    1.228940   -0.434051
H       -3.987360    0.586790   -1.311794
H       -4.852943    1.552465   -0.108443
H       -3.322188    2.135767   -0.744255

31
Pd-I-c_097, G=-1008.867959 a.u.
C        1.932386   -0.819979   -0.084713
C        1.697865    0.563415    0.040741
C        2.763914    1.460208    0.183708
C        4.079727    1.006439    0.228065
C        4.329332   -0.364600    0.114020
C        3.275234   -1.254989   -0.042546
H        2.576292    2.527202    0.259069
H        4.894813    1.713895    0.348816
H        5.349343   -0.739129    0.147746
H        3.468765   -2.319935   -0.131955
N        0.311171    1.091998   -0.051134
C        0.135929    1.741667   -1.382695
H       -0.888611    2.105663   -1.482989
H        0.832644    2.583904   -1.492500
H        0.338030    1.004327   -2.160949
C        0.028391    2.071103    1.033256
H       -1.010358    2.395347    0.956164
H        0.188038    1.587335    1.998131
H        0.675172    2.954515    0.961071
S        0.646872   -2.008711   -0.297857
Pd      -1.172021   -0.491638    0.068002
C       -3.005187    0.456232    0.466884
C       -3.437914   -0.965127    0.441367
H       -2.961789    0.894536    1.466916
H       -2.535501   -1.703590    0.186460
H       -4.140827   -1.217755   -0.357762
H       -3.764882   -1.370137    1.401930
C       -3.553593    1.396193   -0.585106
H       -3.495375    0.959957   -1.589619
H       -4.609835    1.644055   -0.394964
H       -3.007612    2.347180   -0.597889

35
Pd-I-c_098, G=-1048.537599 a.u.
C        1.958322    0.570105   -0.179720
C        1.625607   -0.784579   -0.019161
C        2.661829   -1.727216    0.025400
C        3.993974   -1.338466   -0.100683
C        4.317794    0.006485   -0.279102
C        3.299278    0.953534   -0.324249
H        2.438867   -2.779683    0.162492
H        4.775168   -2.091350   -0.065482
H        5.352105    0.315332   -0.391731
H        3.535883    2.001505   -0.482163
N        0.223727   -1.243758    0.130017
C        0.024020   -1.759708    1.519676
H       -1.013463   -2.072740    1.639585
H        0.680977   -2.615497    1.716087
H        0.249257   -0.967372    2.235265
C       -0.076504   -2.326486   -0.858875
H       -1.116784   -2.630636   -0.742179
H        0.082189   -1.945268   -1.868786
H        0.559863   -3.203606   -0.700068
S        0.714030    1.862649   -0.261783
C        0.870370    2.643311    1.398624
H        1.869851    3.070725    1.500872
H        0.128754    3.445162    1.434700
H        0.679975    1.921879    2.194462
Pd      -1.238953    0.373249   -0.215788
C       -3.093946   -0.577315   -0.370356
C       -3.516792    0.825765   -0.606989
H       -3.042870   -1.195301   -1.269657
H       -2.599821    1.575035   -0.534961
H       -4.184698    1.233259    0.156225
H       -3.871177    1.036582   -1.618472
C       -3.604740   -1.298726    0.852543
H       -3.509139   -0.694972    1.761889
H       -4.672315   -1.533140    0.725913
H       -3.096642   -2.255663    1.008021

25
Pd-I-c_099, G=-1050.040735 a.u.
C       -4.111034   -1.317202    0.216586
C       -4.769788   -0.060297    0.119294
C       -4.193715    1.176450   -0.022820
C       -2.774277   -1.612035    0.193953
C       -2.812349    1.499001   -0.106494
C       -1.599441   -0.772139    0.066385
C       -1.717778    0.676628   -0.068496
H       -4.770480   -2.174890    0.325377
H       -5.855116   -0.091043    0.163490
H       -4.863335    2.029885   -0.080444
H       -2.495991   -2.658852    0.285077
H       -2.599782    2.559278   -0.217473
O       -0.481933   -1.348878    0.077551
Cl      -0.158717    1.536193   -0.211116
Pd       1.473353   -0.374734   -0.099122
C        3.375585    0.381784   -0.243047
C        3.745294   -1.053704   -0.187656
H        3.429998    0.844211   -1.232208
H        2.776734   -1.719330   -0.089901
H        4.308173   -1.345810    0.702399
H        4.185732   -1.448622   -1.105872
C        3.719557    1.297144    0.900193
H        3.544593    0.828672    1.874974
H        4.787497    1.560313    0.849418
H        3.159051    2.235902    0.845949

25
Pd-I-c_100, G=-689.677025 a.u.
C       -4.110025   -1.102385    0.227505
C       -4.681099    0.191611    0.075739
C       -4.027701    1.385805   -0.107387
C       -2.795897   -1.497371    0.231409
C       -2.628579    1.611110   -0.188318
C       -1.580696   -0.734519    0.084068
C       -1.614321    0.705063   -0.104774
H       -4.830593   -1.905752    0.361283
H       -5.766334    0.232379    0.109915
H       -4.642836    2.275780   -0.203761
H       -2.593153   -2.556896    0.364949
H       -2.307698    2.639356   -0.337007
O       -0.474467   -1.339209    0.121588
F       -0.355710    1.245442   -0.222254
Pd       1.461176   -0.344133   -0.097669
C        3.275477    0.592591   -0.282177
C        3.788201   -0.786850   -0.159534
H        3.268685    1.012490   -1.292317
H        2.875952   -1.540260   -0.050225
H        4.356790   -0.990339    0.750969
H        4.274171   -1.179885   -1.055362
C        3.465380    1.593149    0.820228
H        3.389850    1.138977    1.814135
H        4.467330    2.043509    0.738786
H        2.746426    2.416215    0.738412

29
Pd-I-c_101, G=-704.937315 a.u.
C       -4.088851   -1.290939    0.206653
C       -4.672579   -0.000504    0.168269
C       -4.015489    1.200057    0.056702
C       -2.766658   -1.653209    0.150383
C       -2.623729    1.455639   -0.048887
C       -1.561036   -0.875165    0.036822
C       -1.555801    0.589634   -0.064987
H       -4.790624   -2.116903    0.295389
H       -5.756264    0.038003    0.233799
H       -4.635425    2.092495    0.044526
H       -2.542625   -2.715604    0.198654
H       -2.386769    2.510384   -0.127100
O       -0.267198    1.071112   -0.186519
O       -0.467293   -1.507489    0.021717
C       -0.035884    2.482732   -0.381933
H       -0.547432    2.827276   -1.284928
H       -0.366830    3.047856    0.493968
H        1.039813    2.587994   -0.505144
Pd       1.414997   -0.461650   -0.106456
C        3.275370    0.409359   -0.179330
C        3.696411   -1.007498   -0.202809
H        3.332380    0.932496   -1.137951
H        2.740957   -1.718260   -0.137249
H        4.261423   -1.337616    0.672335
H        4.142557   -1.345440   -1.140222
C        3.566918    1.263167    1.026356
H        3.422490    0.717093    1.964816
H        4.613844    1.601514    0.998362
H        2.946551    2.165984    1.042727

27
Pd-I-c_102, G=-932.405926 a.u.
C       -4.254363   -0.978174    0.163628
C       -3.092408   -1.687234    0.171752
C       -1.822590   -1.002164    0.080617
C       -1.853036    0.492340   -0.018986
C       -3.116700    1.177242   -0.022808
C       -4.273911    0.464338    0.065441
H       -5.203537   -1.501999    0.232422
H       -3.070036   -2.769190    0.244779
H       -3.142462    2.259733   -0.097290
H       -5.231266    0.975482    0.062697
O       -0.738651   -1.638700    0.085584
C       -0.376096    3.014836   -0.237297
H       -0.928805    3.435310    0.609803
H        0.640985    3.413875   -0.231019
H       -0.866741    3.313039   -1.170773
P       -0.302344    1.185540   -0.114028
Pd       1.197292   -0.514127   -0.080440
C        3.092090    0.257166   -0.245771
C        3.534844   -1.180469   -0.297365
H        3.135347    0.777666   -1.205066
H        2.654532   -1.911063   -0.194976
H        4.180774   -1.463850    0.538492
H        3.973440   -1.467558   -1.256339
C        3.532550    1.100076    0.926981
H        3.352801    0.604278    1.887201
H        4.614596    1.287400    0.853824
H        3.037024    2.075465    0.935081

33
Pd-I-c_103, G=-1011.006413 a.u.
C        4.162415   -1.533974   -0.169364
C        2.837939   -1.869169   -0.164243
C        1.641635   -1.047797   -0.076188
C        4.775682   -0.249247   -0.089789
C        1.664491    0.414428    0.016953
C        4.157269    0.969330    0.006604
C        2.759336    1.244567    0.049729
H        4.854348   -2.369608   -0.244107
H        2.591971   -2.925754   -0.233846
H        5.862524   -0.245176   -0.109959
H        4.800749    1.843767    0.055125
O        0.545051   -1.674091   -0.086769
C       -0.095073    2.350150   -1.331881
H       -0.001673    1.792172   -2.267414
H       -1.062858    2.860976   -1.329833
H        0.699011    3.102241   -1.276906
H        2.541791    2.309345    0.122368
C       -0.019466    2.269717    1.581983
H       -0.988325    2.773782    1.655001
H        0.121201    1.661320    2.479356
H        0.767141    3.029810    1.530783
P       -0.031722    1.185370    0.093512
Pd      -1.386798   -0.637854    0.077518
C       -3.301260    0.053844    0.257861
C       -3.700993   -1.405140    0.260854
H       -3.394312    0.533496    1.235313
H       -2.801757   -2.103946    0.153023
H       -4.331878   -1.679864   -0.589383
H       -4.151160   -1.731082    1.202180
C       -3.825731    0.915528   -0.871613
H       -3.624061    0.476763   -1.855090
H       -4.916174    1.029692   -0.781007
H       -3.395850    1.922119   -0.845413

23
Pd-I-c_104, G=-949.352215 a.u.
C       -1.856100   -0.806916    0.103879
C       -1.780469    0.703067   -0.075473
C       -2.998208    1.449667   -0.114744
C       -4.193941    0.800586    0.004239
C       -4.280821   -0.640782    0.172283
C       -3.171647   -1.417980    0.220258
H       -2.952950    2.526474   -0.240912
H       -5.117787    1.370482   -0.027234
H       -5.266016   -1.088833    0.260003
H       -3.208619   -2.494778    0.345325
O       -0.818314   -1.483072    0.149982
S       -0.287633    1.436470   -0.220375
Pd       1.164563   -0.406318   -0.071170
C        3.018138    0.432553   -0.283600
C        3.512257   -0.981616   -0.201240
H        3.033462    0.865810   -1.286835
H        2.642824   -1.729507   -0.066506
H        4.136366   -1.177307    0.674881
H        3.983472   -1.337580   -1.120928
C        3.386475    1.403705    0.809296
H        3.249374    0.978712    1.809420
H        4.449682    1.670912    0.709209
H        2.814826    2.333599    0.734170

25
Pd-I-c_105, G=-988.289947 a.u.
C       -4.124658   -1.203324    0.211680
C       -4.715872    0.068167    0.108982
C       -4.051459    1.273587   -0.036614
C       -2.791778   -1.557145    0.193015
C       -2.672713    1.528585   -0.116363
C       -1.589070   -0.784040    0.065920
C       -1.561425    0.683816   -0.077235
H       -4.818613   -2.034794    0.322463
H       -5.801663    0.104513    0.148577
H       -4.678896    2.160624   -0.099516
H       -2.568790   -2.617079    0.289517
H       -2.419278    2.580959   -0.230356
O       -0.500089   -1.439414    0.082432
S        0.001138    1.458110   -0.212692
Pd       1.378978   -0.392903   -0.090843
C        3.235756    0.410763   -0.250068
C        3.741943   -1.012565   -0.161271
H        3.340657    0.848456   -1.246443
H        2.878550   -1.755753   -0.035953
H        4.365655   -1.199546    0.718732
H        4.243937   -1.362669   -1.067881
C        3.649485    1.369670    0.849145
H        3.474421    0.946255    1.844899
H        4.721212    1.614351    0.775134
H        3.091098    2.308685    0.780069

29
Pd-I-c_106, G=-1027.934075 a.u.
C       -4.138981   -1.307573    0.303766
C       -4.724375   -0.146792   -0.281477
C       -4.088288    0.994240   -0.694784
C       -2.824691   -1.596930    0.543067
C       -2.698395    1.298659   -0.628328
C       -1.612180   -0.841742    0.276507
C       -1.635682    0.545612   -0.191706
H       -4.845033   -2.083968    0.588820
H       -5.804143   -0.175307   -0.402679
H       -4.709805    1.780552   -1.114272
H       -2.600400   -2.563936    0.986270
H       -2.445119    2.293932   -0.988552
O       -0.523349   -1.436570    0.491061
S       -0.020132    1.385212   -0.269907
C        0.026087    2.175492    1.397247
H       -0.101329    1.430756    2.183697
H        1.004382    2.652692    1.487986
H       -0.757935    2.934086    1.446216
Pd       1.393279   -0.505449   -0.060462
C        3.260248    0.123458   -0.611204
C        3.627053   -1.309240   -0.376028
H        3.192265    0.410402   -1.663221
H        2.709056   -1.927496   -0.021884
H        4.338993   -1.457979    0.440216
H        3.929583   -1.847576   -1.277467
C        3.870272    1.187071    0.269763
H        3.821828    0.924599    1.332606
H        4.932460    1.317668    0.013819
H        3.386866    2.157854    0.118764

23
Pd-I-c_107, G=-1011.588518 a.u.
C       -1.989280   -0.543814    0.071497
C       -1.479536    0.764309   -0.091470
C       -2.465280    1.782705   -0.175602
C       -3.821869    1.499551   -0.098607
C       -4.277962    0.184938    0.064625
C       -3.345152   -0.846236    0.149911
H       -2.108109    2.800414   -0.302811
H       -4.537694    2.315010   -0.167692
H       -5.339107   -0.035746    0.123954
H       -3.660682   -1.877522    0.275682
O       -0.205373    1.091522   -0.163545
Cl      -0.820060   -1.897075    0.183468
Pd       1.228188   -0.358524   -0.087381
C        2.822168    0.852165   -0.318189
C        3.616960   -0.410997   -0.159893
H        2.777314    1.234860   -1.340776
H        2.911505   -1.325536   -0.028946
H        4.230426   -0.441827    0.744715
H        4.197715   -0.692769   -1.042371
C        2.909957    1.941444    0.723146
H        2.965988    1.534429    1.738606
H        3.800981    2.566670    0.558016
H        2.028987    2.587836    0.658054

23
Pd-I-c_108, G=-651.221473 a.u.
C       -1.908596   -0.678958    0.105732
C       -1.528135    0.659599   -0.100296
C       -2.599210    1.577051   -0.196199
C       -3.923554    1.157536   -0.088270
C       -4.244842   -0.188476    0.117355
C       -3.211263   -1.124664    0.215835
H       -2.350263    2.621988   -0.356232
H       -4.718641    1.894801   -0.167061
H       -5.278558   -0.509019    0.199594
H       -3.402861   -2.181684    0.374457
O       -0.268202    1.060872   -0.197596
F       -0.877631   -1.617026    0.202783
Pd       1.125910   -0.411336   -0.070663
C        2.796421    0.658459   -0.326143
C        3.512689   -0.650580   -0.118130
H        2.793148    1.009266   -1.361493
H        2.756277   -1.510447    0.030888
H        4.117077   -0.684619    0.792498
H        4.087820   -0.988969   -0.984477
C        2.971933    1.776673    0.674084
H        2.978035    1.407937    1.705415
H        3.920072    2.307860    0.497659
H        2.157670    2.500750    0.571139

27
Pd-I-c_109, G=-666.461514 a.u.
C       -3.013905   -1.472936    0.185097
C       -1.733934   -0.883448    0.078215
C       -1.714990    0.534582   -0.014321
C       -2.863925    1.313750   -0.007981
C       -4.113458    0.689272    0.095835
C       -4.174723   -0.702099    0.192558
H       -3.056831   -2.555989    0.256539
H       -2.808355    2.395076   -0.080238
H       -5.017291    1.290824    0.100264
H       -5.140288   -1.195894    0.273378
O       -0.633247   -1.604145    0.062410
O       -0.411587    1.085145   -0.102651
C       -0.280007    2.471919   -0.402922
H        0.786759    2.668024   -0.507854
H       -0.798598    2.711033   -1.338361
H       -0.687804    3.080484    0.412136
Pd       1.103324   -0.455249   -0.097551
C        2.971672    0.407873   -0.228130
C        3.369653   -1.022081   -0.222237
H        3.061084    0.904786   -1.197998
H        2.410273   -1.725878   -0.115356
H        3.955791   -1.338206    0.644970
H        3.799039   -1.394023   -1.154912
C        3.346155    1.280932    0.948583
H        3.181721    0.766335    1.902393
H        4.406540    1.574119    0.907411
H        2.758498    2.206162    0.958712

31
Pd-I-c_110, G=-972.541917 a.u.
C        4.239242   -1.054410   -0.179693
C        3.043295   -1.751597   -0.181551
C        1.793080   -1.073556   -0.089327
C        1.848090    0.353600    0.003617
C        3.074586    1.041808    0.003248
C        4.274626    0.350199   -0.087331
H        5.173887   -1.607039   -0.251455
H        3.022998   -2.835250   -0.253131
H        3.085866    2.128835    0.075201
H        5.221529    0.881616   -0.086858
O        0.671805   -1.744127   -0.092143
C        0.210022    2.217649    1.622010
H        1.023553    2.951527    1.597963
H       -0.746323    2.745747    1.692799
H        0.329242    1.584206    2.504782
C        0.111463    2.382932   -1.261485
H        0.933393    3.105884   -1.209866
H        0.163320    1.854700   -2.217028
H       -0.840559    2.920082   -1.206101
P        0.237496    1.156669    0.112001
Pd      -1.131529   -0.633613    0.071093
C       -3.036093    0.103382    0.246502
C       -3.513003   -1.342906    0.262371
H       -3.159720    0.593810    1.216583
H       -2.660328   -2.081029    0.126266
H       -4.190780   -1.580088   -0.564986
H       -3.965145   -1.642604    1.212601
C       -3.568074    0.964309   -0.887709
H       -3.362669    0.518765   -1.868515
H       -4.659014    1.097705   -0.810308
H       -3.119218    1.963827   -0.875006

25
Pd-I-c_111, G=-988.278358 a.u.
C       -4.240904   -0.619062    0.164533
C       -4.563023    0.724816    0.020598
C       -3.656392    1.779072   -0.138832
C       -2.987382   -1.238748    0.185571
C       -2.273294    1.749717   -0.190639
C       -1.678603   -0.739315    0.072592
C       -1.331416    0.681365   -0.103504
H       -5.082610   -1.299749    0.278483
H       -5.618718    0.983906    0.032922
H       -4.096542    2.769882   -0.237129
H       -3.023504   -2.318304    0.313330
H       -1.775361    2.707343   -0.322617
O       -0.102183    1.040906   -0.191103
S       -0.390361   -1.897278    0.150461
Pd       1.444484   -0.335042   -0.099511
C        3.072339    0.919740   -0.294280
C        3.788644   -0.372829   -0.174700
H        3.039979    1.340454   -1.301500
H        3.016686   -1.277784   -0.038003
H        4.402019   -0.480823    0.723917
H        4.325796   -0.694690   -1.069866
C        3.174448    1.952878    0.802630
H        3.174257    1.491197    1.796645
H        4.098155    2.545147    0.708525
H        2.330328    2.648778    0.750411

27
Pd-I-c_112, G=-989.471021 a.u.
C       -1.828893    0.472552   -0.242522
C       -1.778589   -0.874551    0.221714
C       -3.042446   -1.503908    0.411646
C       -4.229869   -0.843839    0.138324
C       -4.243433    0.478327   -0.339523
C       -3.031163    1.130098   -0.533194
H       -3.038102   -2.528495    0.772408
H       -5.171982   -1.366046    0.291290
H       -5.180158    0.979970   -0.561943
H       -3.007738    2.149786   -0.912182
O       -0.667341   -1.515337    0.460894
S       -0.269095    1.332487   -0.469044
C       -0.151499    2.316621    1.086299
H        0.831643    2.793115    1.111509
H       -0.932031    3.081167    1.066386
H       -0.281447    1.666842    1.952582
Pd       1.121326   -0.508968   -0.049326
C        3.014155    0.129459   -0.511178
C        3.403700   -1.283610   -0.166650
H        3.053774    0.349612   -1.581117
H        2.488377   -1.903264    0.174296
H        4.079257   -1.361817    0.690812
H        3.781837   -1.865021   -1.011860
C        3.588293    1.245030    0.338701
H        3.444953    1.057296    1.409816
H        4.670363    1.358709    0.168194
H        3.122936    2.206496    0.094644

27
Pd-I-c_113, G=-1051.229937 a.u.
C        3.937486    1.141392    0.654177
C        2.649537    1.587671    0.348393
C        1.680686    0.675668   -0.071150
C        2.020431   -0.679159   -0.165017
C        3.298147   -1.130451    0.143407
C        4.264475   -0.209615    0.552810
H        4.682288    1.861114    0.978026
H        2.408066    2.639963    0.443575
H        3.531445   -2.186450    0.059146
H        5.264764   -0.554331    0.792528
O        0.380884    1.054583   -0.397155
C        0.171622    2.421131   -0.822564
H       -0.789810    2.433818   -1.333282
H        0.152496    3.093091    0.040094
H        0.962967    2.709795   -1.518186
Cl       0.805129   -1.856928   -0.693721
Pd      -1.250734   -0.423323    0.029461
C       -2.925001    0.556672    0.722090
C       -3.425159   -0.833341    0.836952
H       -2.603013    1.021944    1.657136
H       -2.612219   -1.600221    0.449551
H       -4.270444   -1.068561    0.185384
H       -3.574395   -1.182559    1.860954
C       -3.538083    1.498967   -0.274516
H       -3.729174    1.021860   -1.241674
H       -4.506346    1.849961    0.115562
H       -2.921989    2.390910   -0.421003

27
Pd-I-c_114, G=-690.866469 a.u.
C       -4.107632    0.774719    0.301191
C       -2.854381    1.350858    0.066481
C       -1.739455    0.528119   -0.090282
C       -1.917156   -0.853244   -0.002128
C       -3.144586   -1.440299    0.231393
C       -4.257809   -0.608575    0.383822
H       -4.968817    1.423797    0.420942
H       -2.762658    2.428766    0.010568
H       -3.217654   -2.521186    0.287668
H       -5.233263   -1.046130    0.566763
O       -0.447170    0.991989   -0.330978
F       -0.807811   -1.662144   -0.153061
C       -0.291508    2.389382   -0.663427
H        0.750510    2.517264   -0.951149
H       -0.942464    2.642534   -1.504229
H       -0.521544    3.012776    0.205042
Pd       1.217680   -0.473124   -0.138663
C        3.013671    0.487915   -0.044024
C        3.534918   -0.903167   -0.019545
H        3.113900    1.009583   -1.000124
H        2.645833   -1.673152   -0.068397
H        4.029499   -1.186661    0.912568
H        4.111553   -1.188472   -0.902404
C        3.138394    1.366062    1.169035
H        2.953582    0.821746    2.100745
H        4.162932    1.767177    1.216506
H        2.466243    2.228421    1.114292

35
Pd-I-c_115, G=-1012.186387 a.u.
C        2.494241   -2.136432   -0.002090
C        1.544003   -1.115567   -0.074278
C        1.924109    0.232977    0.064607
C        3.281341    0.523675    0.268371
C        4.238689   -0.485975    0.337825
C        3.837086   -1.813744    0.204033
H        2.212498   -3.177209   -0.097286
H        3.595057    1.558565    0.374420
H        5.283229   -0.238945    0.496757
H        4.567676   -2.614850    0.260448
C        1.150130    2.607464   -1.456125
H        0.473330    3.465254   -1.523600
H        2.176626    2.972925   -1.349536
H        1.071916    2.029756   -2.381270
C       -0.165917   -2.744301   -0.654470
H       -1.223073   -2.719643   -0.909810
H        0.416423   -3.060844   -1.524097
H       -0.001455   -3.426305    0.184709
C        0.971888    2.630300    1.442969
H        1.994387    3.020878    1.450878
H        0.275023    3.474211    1.420890
H        0.799822    2.061722    2.361017
O        0.189207   -1.395357   -0.286691
P        0.658774    1.555151   -0.022442
Pd      -1.352271    0.257420   -0.114934
C       -3.230839   -0.746481   -0.104048
C       -3.669608    0.645362   -0.119193
H       -3.280429   -1.273832   -1.058969
H       -2.693935    1.400744   -0.068327
H       -4.199089    0.986638    0.773583
H       -4.127789    0.993430   -1.046300
C       -3.399665   -1.594689    1.127822
H       -3.232496   -1.022961    2.047234
H       -4.424884   -1.992835    1.170308
H       -2.726384   -2.457945    1.123525

29
Pd-I-c_116, G=-1027.905314 a.u.
C       -4.270826   -0.936179    0.243877
C       -4.691887    0.405626    0.348476
C       -3.889270    1.521281    0.266629
C       -2.997429   -1.444850    0.091992
C       -2.497613    1.597555    0.036823
C       -1.712661   -0.827812   -0.022206
C       -1.542386    0.609342   -0.129899
H       -5.057201   -1.683840    0.311713
H       -5.753879    0.571602    0.506328
H       -4.381061    2.484023    0.376785
H       -2.939980   -2.529827    0.066599
H       -2.130444    2.616027   -0.006507
O       -0.247653    0.995278   -0.410114
C        0.026064    2.345913   -0.855841
H       -0.668336    2.624460   -1.652347
H       -0.036034    3.048218   -0.019956
H        1.041253    2.321310   -1.245778
S       -0.392940   -1.916738   -0.052541
Pd       1.513662   -0.423016   -0.103414
C        3.287592    0.698267   -0.025949
C        3.845426   -0.658069    0.015661
H        3.360649    1.210982   -0.988307
H        2.951245   -1.478683    0.017895
H        4.352622   -0.929119    0.944782
H        4.395032   -0.970853   -0.873987
C        3.341339    1.587406    1.187024
H        3.164939    1.030821    2.113816
H        4.335489    2.053309    1.266209
H        2.615425    2.405026    1.121857

27
Pd-I-c_117, G=-989.450721 a.u.
C       -4.088030    1.074761    0.119451
C       -2.778432    1.540296   -0.024007
C       -1.720077    0.632449   -0.051586
C       -1.922501   -0.757165    0.067997
C       -3.254339   -1.188660    0.210121
C       -4.321962   -0.294718    0.235195
H       -4.909130    1.785235    0.139895
H       -2.603987    2.606419   -0.109243
H       -3.434546   -2.255822    0.301378
H       -5.335599   -0.670328    0.346434
O       -0.388389    1.068698   -0.197177
C       -0.165072    2.449658   -0.491742
H        0.904385    2.558062   -0.661795
H       -0.715720    2.739762   -1.392910
H       -0.471308    3.079689    0.350687
S       -0.614593   -1.949071    0.047783
Pd       1.219087   -0.415306   -0.110439
C        3.038989    0.649699   -0.168043
C        3.520430   -0.738556   -0.204329
H        3.085292    1.185928   -1.118518
H        2.591250   -1.531217   -0.115872
H        4.108275   -1.057309    0.660445
H        3.964946   -1.065249   -1.146041
C        3.290135    1.497163    1.057110
H        3.146226    0.922933    1.979524
H        4.319072    1.889430    1.066843
H        2.618604    2.362541    1.091220

31
Pd-I-c_118, G=-1029.120877 a.u.
C       -3.902642    1.416855   -0.494446
C       -2.617054    1.793767   -0.093183
C       -1.639950    0.816238    0.088988
C       -1.946614   -0.538922   -0.131864
C       -3.234002   -0.895591   -0.543142
C       -4.216898    0.078929   -0.720358
H       -4.654943    2.186513   -0.636365
H       -2.396111    2.842705    0.061587
H       -3.457557   -1.942125   -0.726508
H       -5.213741   -0.207119   -1.038949
O       -0.339491    1.124454    0.490236
C       -0.086460    2.455258    0.985792
H        0.907884    2.425900    1.426888
H       -0.116612    3.184032    0.170453
H       -0.821826    2.708402    1.753816
S       -0.706865   -1.824440    0.054124
C       -0.792877   -2.179606    1.859700
H       -0.037834   -2.942105    2.066480
H       -0.589744   -1.281417    2.444517
H       -1.783742   -2.573939    2.093616
Pd       1.257452   -0.311995   -0.216484
C        3.004741    0.775765   -0.584133
C        3.423922   -0.541692   -1.091558
H        2.726508    1.511784   -1.341583
H        2.563161   -1.358959   -0.900226
H        4.252207   -1.004817   -0.549108
H        3.538298   -0.611881   -2.174792
C        3.639596    1.338645    0.658219
H        3.779677    0.579052    1.435138
H        4.633824    1.741298    0.410625
H        3.062979    2.171992    1.070727

31
Pd-I-c_119, G=-1357.308730 a.u.
C        4.262964    0.851147    0.144834
C        2.959339    1.341755    0.141494
C        1.852445    0.480088    0.030591
C        2.121342   -0.890562   -0.080082
C        3.415106   -1.404104   -0.079893
C        4.489539   -0.521759    0.034807
H        5.098016    1.538560    0.233699
H        2.800237    2.412940    0.226828
H        3.579463   -2.472588   -0.166819
H        5.501886   -0.913412    0.037593
P        0.148127    1.167165    0.012262
C        0.088122    2.234573   -1.486641
H       -0.882529    2.735563   -1.543574
H        0.878181    2.992003   -1.457262
H        0.216141    1.618200   -2.380487
C        0.065907    2.334550    1.431992
H       -0.919236    2.811033    1.444610
H        0.201009    1.785889    2.367871
H        0.830226    3.114397    1.357736
Cl       0.805834   -2.085114   -0.237736
Pd      -1.314582   -0.603820    0.059150
C       -3.120814    0.309355    0.380996
C       -3.683768   -1.092859    0.397374
H       -3.062487    0.772777    1.368417
H       -2.882483   -1.891950    0.237374
H       -4.390000   -1.278651   -0.416536
H       -4.112451   -1.372442    1.363536
C       -3.617589    1.251156   -0.691224
H       -3.546865    0.816289   -1.693762
H       -4.677399    1.483852   -0.507712
H       -3.077557    2.202693   -0.680313

33
Pd-I-c_120, G=-1333.974184 a.u.
C        4.382556   -1.188320   -0.090142
C        3.090518   -1.650053   -0.148665
C        1.820173   -0.970063   -0.087333
C        4.864811    0.140131    0.046404
C        1.687173    0.468117    0.026605
C        4.114862    1.285472    0.136096
C        2.698518    1.405014    0.114857
H        5.149537   -1.956222   -0.155702
H        2.992593   -2.727400   -0.253311
H        5.945352    0.254521    0.077525
H        4.656701    2.222885    0.230050
C       -0.102133    2.226889   -1.470750
H        0.028416    1.608606   -2.363094
H       -1.081019    2.711861   -1.528822
H        0.674219    2.998618   -1.447252
H        2.369475    2.439766    0.184755
C       -0.109150    2.334530    1.448928
H       -1.105354    2.787085    1.475379
H        0.044238    1.789022    2.384120
H        0.633222    3.134779    1.367795
S        0.473708   -2.024797   -0.172743
P       -0.055814    1.158513    0.031038
Pd      -1.488370   -0.593322    0.073297
C       -3.343944    0.304816    0.349365
C       -3.833372   -1.118024    0.378495
H       -3.342139    0.789927    1.327635
H       -2.987773   -1.885813    0.203306
H       -4.531987   -1.353948   -0.429443
H       -4.231990   -1.427629    1.347793
C       -3.851817    1.197923   -0.762433
H       -3.723088    0.742190   -1.750596
H       -4.926429    1.393670   -0.630081
H       -3.350255    2.171329   -0.761944

31
Pd-I-c_121, G=-1295.528156 a.u.
C        4.286366    0.774018    0.058516
C        3.000760    1.302715    0.098331
C        1.875133    0.464900    0.029708
C        2.021714   -0.938822   -0.084874
C        3.337146   -1.452301   -0.126012
C        4.442621   -0.614225   -0.054780
H        5.152259    1.427078    0.115044
H        2.871122    2.380049    0.184389
H        3.472785   -2.526246   -0.213389
H        5.440648   -1.044784   -0.087152
P        0.184855    1.141131    0.056810
C        0.081202    2.274013   -1.397204
H       -0.891708    2.773886   -1.416515
H        0.874253    3.029025   -1.361766
H        0.190859    1.685322   -2.311885
C        0.104307    2.288582    1.500300
H       -0.874762    2.777098    1.524074
H        0.230115    1.712445    2.420892
H        0.885649    3.054648    1.448760
S        0.659358   -2.063476   -0.182660
Pd      -1.253975   -0.590581    0.064721
C       -3.109158    0.319095    0.334483
C       -3.628331   -1.101641    0.349032
H       -3.147798    0.797580    1.316254
H       -2.802802   -1.879283    0.159252
H       -4.343436   -1.311169   -0.453505
H       -4.038005   -1.412912    1.314118
C       -3.633084    1.220126   -0.769126
H       -3.485546    0.776779   -1.761225
H       -4.712089    1.411760   -0.652978
H       -3.133268    2.195337   -0.761374

35
Pd-I-c_122, G=-1335.197129 a.u.
C        4.180004    1.148267    0.038467
C        2.865627    1.591602    0.169834
C        1.785202    0.705418    0.023940
C        2.055766   -0.645262   -0.266459
C        3.376265   -1.083842   -0.423041
C        4.434935   -0.191883   -0.259568
H        5.001110    1.847917    0.159626
H        2.683242    2.639783    0.390618
H        3.576003   -2.119550   -0.681030
H        5.455871   -0.541673   -0.377679
P        0.058915    1.321158    0.165303
C       -0.081250    2.621440   -1.131249
H       -1.066621    3.092542   -1.075836
H        0.687028    3.390049   -0.998044
H        0.034107    2.168134   -2.119402
C       -0.021956    2.243423    1.756878
H       -1.015688    2.689551    1.861998
H        0.141710    1.556331    2.591284
H        0.727550    3.040394    1.795721
S        0.737240   -1.859024   -0.513075
C        0.964152   -2.946069    0.954889
H        0.837734   -2.383694    1.881228
H        0.204597   -3.728321    0.881567
H        1.954659   -3.403381    0.916493
Pd      -1.308519   -0.502199   -0.049101
C       -3.173975    0.324765    0.306715
C       -3.653516   -1.099873    0.190228
H       -3.179368    0.708298    1.328955
H       -2.805870   -1.834371   -0.068976
H       -4.356182   -1.251877   -0.634310
H       -4.049201   -1.506608    1.124284
C       -3.693964    1.318895   -0.708643
H       -3.556840    0.971073   -1.738448
H       -4.772332    1.476220   -0.556925
H       -3.212929    2.296053   -0.604784

25
Pd-I-c_123, G=-1373.008067 a.u.
C       -4.329392   -0.992231    0.192821
C       -4.850922    0.320209    0.085139
C       -4.133810    1.484050   -0.056352
C       -3.023907   -1.426578    0.184013
C       -2.728037    1.637177   -0.126291
C       -1.764255   -0.736883    0.066716
C       -1.721588    0.696543   -0.074352
H       -5.070928   -1.780057    0.298830
H       -5.933418    0.409889    0.118707
H       -4.697905    2.409886   -0.124606
H       -2.899622   -2.501367    0.284127
H       -2.395305    2.665379   -0.239766
S       -0.400602   -1.763363    0.112066
Cl      -0.113157    1.469466   -0.214134
Pd       1.572841   -0.342755   -0.100909
C        3.412540    0.652370   -0.246319
C        3.903904   -0.736542   -0.223883
H        3.395940    1.135852   -1.225510
H        2.990941   -1.501374   -0.108940
H        4.502323   -0.999791    0.651939
H        4.347869   -1.086886   -1.157902
C        3.656035    1.568690    0.921075
H        3.529985    1.058058    1.882163
H        4.690051    1.945312    0.882933
H        2.999273    2.443902    0.891634

29
Pd-I-c_124, G=-1350.901516 a.u.
C       -4.336659   -0.973880    0.091091
C       -4.765422    0.241126   -0.506382
C       -3.987203    1.325326   -0.826173
C       -3.067676   -1.400238    0.399824
C       -2.591535    1.487345   -0.615511
C       -1.776633   -0.784034    0.219188
C       -1.634945    0.610516   -0.143304
H       -5.127786   -1.685433    0.314651
H       -5.829350    0.319758   -0.714520
H       -4.489120    2.182458   -1.266657
H       -3.006224   -2.398935    0.824276
H       -2.217385    2.473007   -0.883370
S       -0.452503   -1.824208    0.492758
S        0.017657    1.383740   -0.032729
C        0.024269    1.853254    1.751372
H       -0.142531    0.977641    2.380002
H        1.009486    2.277629    1.955994
H       -0.744704    2.610692    1.916655
Pd       1.488888   -0.454798   -0.114932
C        3.275931    0.432296   -0.714344
C        3.752601   -0.977695   -0.660653
H        3.101145    0.822880   -1.718611
H        2.904314   -1.708843   -0.306695
H        4.528708   -1.161078    0.087259
H        4.014570   -1.404121   -1.631721
C        3.846077    1.441318    0.252557
H        3.890014    1.055159    1.277350
H        4.874095    1.702344   -0.041026
H        3.270597    2.373002    0.246836

23
Pd-I-c_125, G=-1334.584633 a.u.
C       -3.399169   -1.068176    0.160735
C       -2.088882   -0.599730    0.074330
C       -1.759110    0.755146   -0.069525
C       -2.855315    1.645978   -0.125611
C       -4.169197    1.203045   -0.041190
C       -4.451890   -0.159396    0.102912
H       -3.585155   -2.131668    0.271304
H       -2.645124    2.705685   -0.238256
H       -4.979315    1.925624   -0.088890
H       -5.476319   -0.512787    0.168730
S       -0.132924    1.449425   -0.178502
Cl      -0.805869   -1.841365    0.157136
Pd       1.290206   -0.382333   -0.077354
C        3.028371    0.640734   -0.289737
C        3.726187   -0.702141   -0.223166
H        3.021898    1.082953   -1.288582
H        2.984821   -1.555320   -0.072275
H        4.400960   -0.792203    0.633944
H        4.241857   -0.971987   -1.149358
C        3.340285    1.650787    0.793822
H        3.282845    1.207355    1.793930
H        4.358375    2.050456    0.661274
H        2.644557    2.494147    0.755766

27
Pd-I-c_126, G=-1312.467425 a.u.
C       -1.996965    0.376002   -0.271750
C       -1.681450   -0.923892    0.175535
C       -2.749144   -1.838544    0.299968
C       -4.054799   -1.477210   -0.010117
C       -4.348612   -0.187372   -0.467221
C       -3.312416    0.731283   -0.602185
H       -2.531209   -2.846208    0.642384
H       -4.850004   -2.210817    0.095841
H       -5.365877    0.093036   -0.723684
H       -3.514273    1.733944   -0.970235
S       -0.723954    1.634969   -0.457872
S       -0.054266   -1.494513    0.590423
C       -0.937914    2.569962    1.112821
H       -0.795334    1.906282    1.967233
H       -0.183946    3.361562    1.124635
H       -1.935550    3.014569    1.136003
Pd       1.305400    0.283380   -0.035079
C        3.093018   -0.679810    0.251541
C        3.726749    0.637943   -0.127358
H        3.180871   -0.921374    1.313132
H        2.937650    1.422868   -0.409008
H        4.347310    0.578053   -1.027506
H        4.277820    1.115133    0.688218
C        3.354006   -1.871288   -0.646503
H        3.196406   -1.625973   -1.703069
H        4.392886   -2.222202   -0.536702
H        2.691545   -2.704107   -0.392823

27
Pd-I-c_127, G=-1374.234372 a.u.
C        3.276913   -1.247453   -0.407523
C        2.032375   -0.740523   -0.047902
C        1.770980    0.636569   -0.062645
C        2.790985    1.507985   -0.467758
C        4.043345    1.011750   -0.829684
C        4.284511   -0.361609   -0.796652
H        3.454201   -2.317356   -0.388729
H        2.594523    2.575382   -0.500658
H        4.823541    1.698276   -1.141832
H        5.255364   -0.754962   -1.080937
S        0.192686    1.370284    0.400875
C        0.371012    1.494984    2.231795
H        1.200799    2.171562    2.446954
H       -0.560551    1.920883    2.611491
H        0.546682    0.514193    2.675003
Cl       0.784358   -1.912869    0.422500
Pd      -1.351797   -0.415822    0.074896
C       -3.096800    0.594343   -0.300307
C       -3.687791   -0.780072   -0.369991
H       -3.327258    1.147697    0.613160
H       -2.884816   -1.597249   -0.201858
H       -4.084354   -1.037302   -1.355833
H       -4.406237   -0.993644    0.425211
C       -3.057921    1.445838   -1.542270
H       -2.726301    0.884483   -2.422118
H       -4.072109    1.819286   -1.752380
H       -2.413549    2.319919   -1.411566

29
Pd-I-c_128, G=-643.170879 a.u.
C        3.272893   -0.250989    0.139102
C        1.765760    1.757689    0.178187
C        3.012113   -1.570059   -0.009535
C        1.005490   -0.522299   -0.045080
H        3.677643   -2.418792   -0.047173
N        1.625462   -1.712356   -0.124709
N        2.032860    0.385108    0.113589
C        0.969871   -3.007975   -0.309206
H        1.486719   -3.563790   -1.094826
H        0.998326   -3.579619    0.622443
H       -0.061704   -2.835510   -0.607229
H        2.632322    2.407273    0.309576
H        4.203909    0.282739    0.252859
N        0.560802    2.149827    0.077939
C        0.251677    3.574103    0.142864
H       -0.259069    3.866939   -0.779484
H       -0.432170    3.750241    0.978825
H        1.147439    4.193115    0.272563
Pd      -0.819630    0.364823   -0.116315
C       -2.245352   -1.099898   -0.206102
C       -3.182410    0.063285   -0.403630
H       -2.105291   -1.704659   -1.104472
H       -2.640344    1.078380   -0.287952
H       -3.958000    0.136807    0.364360
H       -3.612124    0.125629   -1.405572
C       -2.425454   -1.919856    1.056533
H       -2.492058   -1.288731    1.949352
H       -3.356170   -2.503130    0.995309
H       -1.607818   -2.630822    1.205373

25
Pd-I-c_129, G=-623.761130 a.u.
C       -3.296748   -0.068933    0.157265
C       -1.732970   -2.038540    0.231287
C       -3.063429    1.248126   -0.020299
C       -1.024291    0.255072   -0.044115
H       -3.746135    2.082590   -0.074055
N       -1.675624    1.420939   -0.144753
N       -2.037535   -0.680107    0.138931
C       -1.058119    2.731403   -0.363201
H       -1.573913    3.239262   -1.181294
H       -1.130408    3.333768    0.546288
H       -0.014229    2.583423   -0.629734
O       -0.583659   -2.432415    0.149334
H       -2.591163   -2.705290    0.376874
H       -4.214736   -0.621855    0.286590
Pd       0.830971   -0.567834   -0.099021
C        2.245177    0.892370   -0.213291
C        3.198003   -0.265511   -0.376198
H        2.088583    1.467760   -1.128201
H        2.671629   -1.280734   -0.251647
H        3.963510   -0.309254    0.403829
H        3.641377   -0.335532   -1.371721
C        2.396651    1.746724    1.026864
H        2.477013    1.142775    1.936616
H        3.315058    2.347313    0.946981
H        1.564489    2.445372    1.150646

25
Pd-I-c_130, G=-946.723960 a.u.
C       -3.260128    0.433336    0.187859
C       -2.010595   -1.705890    0.243111
C       -2.873268    1.708186   -0.011882
C       -0.964936    0.474432   -0.056313
H       -3.449453    2.619470   -0.064831
N       -1.477152    1.707929   -0.163041
N       -2.086036   -0.333941    0.153653
C       -0.722262    2.937792   -0.412737
H       -1.212157    3.500017   -1.210989
H       -0.688839    3.545711    0.495417
H        0.284693    2.671909   -0.722404
H       -2.968021   -2.194945    0.415234
H       -4.235128   -0.003776    0.339082
S       -0.621676   -2.560127    0.092884
Pd       0.829824   -0.480932   -0.134820
C        2.314915    0.957169   -0.157548
C        3.198139   -0.240726   -0.356546
H        2.211037    1.579150   -1.048466
H        2.610936   -1.239084   -0.283323
H        3.943501   -0.371913    0.433184
H        3.651289   -0.301303   -1.348170
C        2.478247    1.738033    1.129109
H        2.500893    1.083189    2.006587
H        3.427989    2.293066    1.108107
H        1.679824    2.471506    1.271529

28
Pd-I-c_131, G=-625.953015 a.u.
C       -1.980848    0.728727    0.021472
C       -3.358862    0.927261    0.098591
C       -4.196727   -0.188773    0.171280
C       -3.624819   -1.457283    0.163305
C       -2.232151   -1.571783    0.082477
N       -1.425748   -0.508707    0.012958
H       -5.273200   -0.064720    0.232486
H       -3.765285    1.933810    0.101976
H       -4.235219   -2.352291    0.217489
H       -1.752490   -2.545226    0.072620
C       -1.045141    1.855448   -0.056609
H       -1.457148    2.867519   -0.067302
N        0.222520    1.663358   -0.112277
C        1.126964    2.806290   -0.193798
H        1.792993    2.795556    0.673649
H        1.738652    2.712719   -1.095837
H        0.580735    3.755754   -0.219478
Pd       0.797270   -0.373192   -0.115296
C        2.846587   -0.400856   -0.228095
C        2.614327   -1.871001   -0.308389
H        3.127691    0.069290   -1.173359
H        1.467364   -2.121609   -0.205098
H        3.034247   -2.442217    0.523662
H        2.854106   -2.321638   -1.273626
C        3.568881    0.155449    0.976261
H        3.198756   -0.270959    1.914954
H        4.641847   -0.077680    0.907868
H        3.485852    1.245078    1.029879

26
Pd-I-c_132, G=-587.445390 a.u.
C        2.137356   -0.121481    0.047146
C        3.233494   -1.002471    0.040900
C        2.703827   -2.291530   -0.107956
C        1.306832   -2.147493   -0.187083
N        0.967328   -0.846805   -0.092018
H        4.276845   -0.726786    0.132882
H        3.251688   -3.223864   -0.156010
H        0.554245   -2.916172   -0.309087
C        2.025651    1.290333    0.155407
H        2.932736    1.893824    0.269254
N        0.856434    1.861016    0.118037
C        0.751304    3.302432    0.230569
H        1.734735    3.783627    0.337223
H        0.258321    3.717159   -0.658107
H        0.139052    3.571665    1.100892
Pd      -0.711983    0.325082   -0.105980
C       -2.255416   -0.993576   -0.292330
C       -3.081345    0.259999   -0.300688
H       -2.189441   -1.487300   -1.264924
H       -2.410298    1.207871   -0.160982
H       -3.777052    0.347182    0.539321
H       -3.585066    0.470127   -1.247614
C       -2.442319   -1.965622    0.855408
H       -2.470597   -1.450846    1.822662
H       -3.382022   -2.530530    0.750035
H       -1.624563   -2.692739    0.889172

24
Pd-I-c_133, G=-606.534062 a.u.
C       -1.973921   -0.640202    0.094217
C       -3.330530   -0.328813    0.112232
C       -3.721476    1.004831   -0.044922
C       -2.734092    1.969025   -0.214131
C       -1.388070    1.579213   -0.218999
N       -1.009777    0.306904   -0.066757
H       -4.771703    1.277932   -0.036020
H       -4.063740   -1.118552    0.245443
H       -2.984620    3.016650   -0.342611
H       -0.598335    2.310255   -0.348555
C       -1.500030   -2.032172    0.242459
H       -2.257030   -2.818104    0.382601
O       -0.308930   -2.323159    0.209849
Pd       0.983253   -0.469063   -0.074767
C        2.289077    1.081541   -0.302444
C        3.289847   -0.024911   -0.319419
H        2.082086    1.529269   -1.277941
H        2.769129   -1.063276   -0.159147
H        3.999237   -0.004054    0.511772
H        3.788699   -0.172390   -1.279598
C        2.301495    2.065699    0.840859
H        2.446810    1.575695    1.809136
H        3.126646    2.780147    0.702227
H        1.379287    2.654989    0.881340

26
Pd-I-c_134, G=-607.689662 a.u.
C       -1.378948    1.695344   -0.055863
H       -1.835207    2.687520   -0.077954
N       -0.094299    1.566600   -0.117820
C        0.734277    2.766454   -0.218749
H        1.386557    2.832362    0.656973
H        1.361013    2.701337   -1.113012
H        0.121937    3.673315   -0.274902
C       -2.273033    0.583432    0.041080
C       -3.637795    0.467090    0.125182
O       -1.707767   -0.677917    0.056263
C       -3.930240   -0.926103    0.196426
H       -4.347518    1.283144    0.135320
C       -2.733724   -1.577597    0.151007
H       -4.905573   -1.385152    0.271557
H       -2.447587   -2.617960    0.173764
Pd       0.674010   -0.396626   -0.107302
C        2.699976   -0.259218   -0.236090
C        2.610539   -1.752657   -0.302387
H        2.918077    0.229769   -1.188492
H        1.509283   -2.113947   -0.195512
H        3.099023   -2.263339    0.531565
H        2.901423   -2.177087   -1.265743
C        3.379139    0.375546    0.950688
H        3.073591   -0.078828    1.898725
H        4.467774    0.244796    0.854901
H        3.193819    1.452264    0.995573

28
Pd-I-c_135, G=-912.555661 a.u.
C       -2.114456    0.669087    0.042983
C       -3.511422    0.738741    0.116325
C       -4.259033   -0.437793    0.162281
C       -3.592883   -1.659535    0.133820
C       -2.197581   -1.656486    0.059506
N       -1.469905   -0.534337    0.014908
H       -5.342287   -0.396440    0.219220
H       -3.999227    1.707722    0.136575
H       -4.129233   -2.601441    0.167571
H       -1.645543   -2.590776    0.034922
C       -1.299102    1.878079   -0.005767
H       -1.809846    2.837410    0.013215
C        1.196262    3.377668   -0.141854
H        1.882692    3.473117    0.705368
H        1.774007    3.466654   -1.067306
H        0.452897    4.178440   -0.098463
P        0.367207    1.738135   -0.086202
Pd       0.794261   -0.499706   -0.110876
C        2.837085   -0.705122   -0.235515
C        2.545378   -2.176739   -0.338025
H        3.151075   -0.244121   -1.174123
H        1.417346   -2.396569   -0.249967
H        2.966549   -2.762044    0.484415
H        2.801173   -2.610848   -1.307581
C        3.605363   -0.215245    0.970769
H        3.180864   -0.584253    1.911078
H        4.643879   -0.575206    0.917275
H        3.643222    0.877215    1.009633

24
Pd-I-c_136, G=-929.502928 a.u.
C        2.011480    0.450830    0.085349
C        3.348877    0.037205    0.105363
C        3.656914   -1.315597   -0.051060
C        2.611550   -2.214696   -0.223597
C        1.294682   -1.734843   -0.226909
N        0.990925   -0.443117   -0.073300
H        4.688604   -1.651982   -0.039985
H        4.133334    0.775202    0.238279
H        2.791533   -3.276427   -0.353870
H        0.462974   -2.416753   -0.356171
C        1.691496    1.864083    0.220172
H        2.541055    2.532070    0.362073
S        0.187049    2.513343    0.161110
Pd      -1.007080    0.342172   -0.105425
C       -2.248991   -1.314362   -0.256455
C       -3.275902   -0.250656   -0.373389
H       -1.992306   -1.816580   -1.192140
H       -2.791550    0.823966   -0.236219
H       -4.016841   -0.241735    0.430306
H       -3.734964   -0.158397   -1.359567
C       -2.243663   -2.201566    0.963849
H       -2.435507   -1.639295    1.883761
H       -3.031514   -2.963997    0.870941
H       -1.297053   -2.740024    1.077560

22
Pd-I-c_137, G=-568.046137 a.u.
C       -2.160834   -0.325126    0.083391
C       -3.350034    0.436864    0.047808
C       -2.963292    1.760123   -0.158091
C       -1.551727    1.762849   -0.241834
N       -1.072139    0.520503   -0.096308
H       -4.356829    0.054247    0.159446
H       -3.605413    2.627384   -0.241608
H       -0.890421    2.605631   -0.400934
C       -1.895918   -1.700802    0.250883
H       -2.739342   -2.392524    0.396113
O       -0.729751   -2.177915    0.240665
Pd       0.709664   -0.483470   -0.068656
C        2.158262    0.906653   -0.327942
C        3.074862   -0.284665   -0.258297
H        2.060305    1.332968   -1.329696
H        2.475332   -1.264773   -0.081022
H        3.761656   -0.271111    0.592979
H        3.608489   -0.501144   -1.187217
C        2.269231    1.961074    0.754077
H        2.326545    1.515133    1.753291
H        3.169620    2.578503    0.610611
H        1.405184    2.633301    0.735059

22
Pd-I-c_138, G=-891.024605 a.u.
C       -2.180297    0.046832    0.057167
C       -3.243308    0.997918    0.020133
C       -2.661412    2.240493   -0.159189
C       -1.257678    2.019580   -0.226011
N       -0.969672    0.724339   -0.095412
H       -4.296820    0.766819    0.113582
H       -3.156461    3.199567   -0.236977
H       -0.476301    2.756478   -0.364041
C       -2.206896   -1.334520    0.197792
H       -3.177674   -1.815013    0.315445
S       -0.833931   -2.323235    0.193311
Pd       0.750915   -0.408930   -0.095341
C        2.255318    0.983457   -0.295794
C        3.100306   -0.249159   -0.316334
H        2.150471    1.474776   -1.265637
H        2.450693   -1.218725   -0.157335
H        3.810316   -0.325353    0.512340
H        3.585228   -0.457742   -1.272814
C        2.414310    1.947709    0.860646
H        2.465809    1.423343    1.821548
H        3.334786    2.543159    0.755625
H        1.576401    2.650994    0.908420

22
Pd-I-c_139, G=-588.265397 a.u.
C       -2.290643   -0.400495    0.093079
C       -3.515265    0.220528    0.061801
C       -3.274919    1.605511   -0.158386
C       -1.921453    1.755295   -0.249334
O       -1.295794    0.551018   -0.099192
H       -4.475125   -0.264042    0.182047
H       -4.011274    2.392312   -0.240379
H       -1.277646    2.606302   -0.412063
C       -1.849012   -1.754362    0.266769
H       -2.623287   -2.518095    0.421473
O       -0.654056   -2.081899    0.247332
Pd       0.838135   -0.443440   -0.072176
C        2.325136    0.948269   -0.331950
C        3.187777   -0.252739   -0.292047
H        2.148725    1.372672   -1.324403
H        2.521520   -1.220848   -0.135192
H        3.860527   -0.308349    0.567295
H        3.687640   -0.492582   -1.233086
C        2.352373    1.946387    0.791176
H        2.438693    1.468258    1.772860
H        3.224056    2.608356    0.670124
H        1.466820    2.590952    0.779666

22
Pd-I-c_140, G=-911.254406 a.u.
C       -2.609910   -1.630008    0.166957
C       -3.873957   -1.099794    0.203907
C       -3.717177    0.301635    0.115548
C       -2.356058    0.559702    0.027986
O       -1.676595   -0.650474    0.061180
H       -2.232541   -2.641348    0.205179
H       -4.797420   -1.655235    0.285041
H       -4.499111    1.049350    0.114077
C       -1.621398    1.750851   -0.079730
H       -2.207516    2.669165   -0.097374
S        0.034476    1.911887   -0.181734
Pd       0.767695   -0.330896   -0.100433
C        2.784944   -0.091119   -0.259262
C        2.843060   -1.592954   -0.206597
H        2.944048    0.336980   -1.251960
H        1.793678   -2.053277   -0.123160
H        3.357775   -1.976105    0.678486
H        3.229444   -2.045665   -1.123612
C        3.411417    0.705103    0.855644
H        3.148400    0.317461    1.845243
H        4.506900    0.650176    0.758831
H        3.137988    1.762839    0.800732

33
Pd-I-c_141, G=-758.258366 a.u.
C       -2.524790    1.282340    0.020811
C       -1.718576   -1.084268    0.062647
C       -3.058992   -1.477633    0.166407
C       -4.093068   -0.513789    0.196705
C       -3.870448    0.847442    0.125049
C       -1.846499    2.482305   -0.088217
C       -0.266570    0.854210   -0.101232
H       -3.297568   -2.532259    0.217745
H       -5.117119   -0.871287    0.277265
H       -4.677071    1.570338    0.143671
H       -2.209764    3.496651   -0.125784
N       -0.489972    2.185496   -0.164208
N       -1.515370    0.308788    0.006916
C        0.544332    3.199570   -0.294427
H        0.274206    3.897420   -1.092454
H        0.659220    3.754354    0.642645
H        1.481191    2.706177   -0.545471
N       -0.588814   -1.782832    0.001103
C       -0.699892   -3.227160    0.046439
H        0.297071   -3.670191   -0.027426
H       -1.155514   -3.583465    0.985372
H       -1.305741   -3.626568   -0.783847
Pd       1.173406   -0.533124   -0.117555
C        2.993644    0.418487   -0.155324
C        3.542642   -0.983253   -0.328406
H        3.131983    1.034091   -1.048281
H        2.723961   -1.783542   -0.214214
H        4.259545   -1.275169    0.447034
H        3.956887   -1.180843   -1.320404
C        3.422334    1.138575    1.114967
H        3.234473    0.528206    2.006096
H        4.498509    1.376348    1.098435
H        2.883457    2.082345    1.247963

37
Pd-I-c_142, G=-797.936875 a.u.
C       -2.439499    1.490153    0.021636
C       -1.812405   -0.882035    0.079844
C       -3.126747   -1.209055    0.198038
C       -4.140046   -0.191708    0.238950
C       -3.810978    1.130184    0.147610
C       -1.721127    2.655628   -0.103473
C       -0.202560    0.966330   -0.113269
H       -3.414962   -2.252670    0.255568
H       -5.177583   -0.491860    0.337319
H       -4.563280    1.910697    0.168650
H       -2.050315    3.681910   -0.142640
N       -0.386316    2.305767   -0.187418
N       -1.472111    0.463861    0.005644
C        0.684476    3.292957   -0.327985
H        0.358886    4.075699   -1.016091
H        0.919208    3.736642    0.643417
H        1.564838    2.798975   -0.733296
N       -0.691067   -1.790975    0.001662
C       -0.600789   -2.646478    1.217944
H       -1.470376   -3.309435    1.312401
H        0.300147   -3.260493    1.146750
H       -0.532796   -2.012017    2.103764
C       -0.770165   -2.630541   -1.227911
H        0.130627   -3.245779   -1.289664
H       -1.647916   -3.289178   -1.210024
H       -0.821581   -1.983842   -2.105976
Pd       1.229439   -0.448913   -0.117609
C        3.053534    0.470358   -0.142120
C        3.580554   -0.935882   -0.303180
H        3.159812    1.077995   -1.043138
H        2.743512   -1.721966   -0.206586
H        4.268307   -1.237774    0.492520
H        4.007561   -1.140806   -1.287283
C        3.444993    1.202548    1.126886
H        3.271042    0.594535    2.021330
H        4.515985    1.453320    1.101844
H        2.895701    2.140696    1.244124

29
Pd-I-c_143, G=-738.871239 a.u.
C       -2.614996    0.963192    0.019924
C       -1.659816   -1.358139    0.071952
C       -2.965216   -1.831171    0.173677
C       -4.061730   -0.933891    0.199636
C       -3.928029    0.437582    0.124471
C       -2.009250    2.201503   -0.092075
C       -0.333944    0.670551   -0.099063
H       -3.116648   -2.902474    0.226299
H       -5.060728   -1.356018    0.279603
H       -4.781963    1.104275    0.140435
H       -2.430419    3.193125   -0.132918
N       -0.636978    1.984851   -0.166042
N       -1.549203    0.050016    0.009569
C        0.336966    3.058190   -0.294058
H        0.020165    3.747101   -1.082306
H        0.428652    3.608665    0.647964
H        1.299000    2.623169   -0.559102
O       -0.559121   -2.006732    0.023686
Pd       1.160864   -0.654182   -0.108861
C        2.941151    0.331173   -0.165246
C        3.550840   -1.051358   -0.319525
H        3.042655    0.938804   -1.068605
H        2.770575   -1.879347   -0.200386
H        4.278840   -1.296244    0.461426
H        3.978903   -1.237557   -1.307795
C        3.342200    1.092157    1.089180
H        3.191549    0.489851    1.992364
H        4.405757    1.377867    1.055399
H        2.761075    2.012218    1.207802

37
Pd-I-c_144, G=-1084.575620 a.u.
C       -2.229405    1.889930    0.030058
C       -1.950074   -0.547063    0.102853
C       -3.300267   -0.670494    0.242497
C       -4.158643    0.478721    0.292836
C       -3.636243    1.735131    0.182250
C       -1.366586    2.946878   -0.126531
C       -0.083893    1.066487   -0.132737
H       -3.738141   -1.661006    0.310448
H       -5.227344    0.336212    0.411003
H       -4.262610    2.620218    0.205659
H       -1.557306    4.007213   -0.177995
N       -0.094977    2.421553   -0.227338
N       -1.413259    0.740607    0.014147
C        1.080025    3.272091   -0.416734
H        0.824256    4.078767   -1.106693
H        1.396189    3.698879    0.538809
H        1.882077    2.674723   -0.841448
C       -0.982606   -2.938095    1.447766
H       -2.012885   -3.306185    1.483673
H       -0.304026   -3.796346    1.408283
H       -0.769971   -2.371539    2.358490
C       -1.267793   -2.909788   -1.444082
H       -0.595008   -3.766426   -1.555049
H       -2.286035   -3.278707   -1.285114
H       -1.235393   -2.324797   -2.367359
P       -0.683978   -1.874401   -0.031127
Pd       1.284213   -0.460099   -0.145888
C        3.168750    0.450279   -0.078478
C        3.609066   -0.967848   -0.265640
H        3.330282    1.076631   -0.956546
H        2.714494   -1.722774   -0.223751
H        4.236377   -1.348694    0.545761
H        4.049444   -1.178682   -1.242281
C        3.521020    1.116157    1.236430
H        3.275659    0.479609    2.093772
H        4.600590    1.324301    1.280690
H        3.002762    2.069725    1.366802

29
Pd-I-c_145, G=-1061.850970 a.u.
C       -2.554336    1.201130    0.019685
C       -1.869828   -1.180049    0.082260
C       -3.205155   -1.505291    0.202910
C       -4.215449   -0.506300    0.238939
C       -3.917735    0.831172    0.146197
C       -1.851685    2.378015   -0.116057
C       -0.307888    0.707056   -0.121575
H       -3.472157   -2.553716    0.263285
H       -5.251365   -0.819167    0.336612
H       -4.682165    1.599561    0.163806
H       -2.193017    3.399618   -0.165663
N       -0.510841    2.045264   -0.203515
N       -1.574383    0.187872    0.007634
C        0.536321    3.043756   -0.364742
H        0.227163    3.771158   -1.120364
H        0.719462    3.563494    0.581078
H        1.444453    2.543001   -0.690829
S       -0.536628   -2.285438   -0.002681
Pd       1.226883   -0.583678   -0.129471
C        2.999687    0.497017   -0.106572
C        3.602162   -0.876287   -0.277001
H        3.126300    1.125529   -0.991422
H        2.813016   -1.719781   -0.202331
H        4.297543   -1.155610    0.521670
H        4.054523   -1.047359   -1.256808
C        3.342346    1.218244    1.186689
H        3.157904    0.583153    2.060756
H        4.403833    1.513737    1.211261
H        2.749885    2.129839    1.314259

33
Pd-I-c_146, G=-1101.510595 a.u.
C       -2.467864    1.462987    0.054236
C       -1.927168   -0.912996   -0.144224
C       -3.258631   -1.199752   -0.143640
C       -4.239235   -0.162132   -0.008150
C       -3.853919    1.144362    0.085286
C       -1.723939    2.617033    0.081679
C       -0.236143    0.902886   -0.071610
H       -3.574386   -2.231194   -0.254434
H       -5.290137   -0.429335    0.004658
H       -4.575121    1.949379    0.174189
H       -2.033497    3.648391    0.143713
N       -0.397742    2.249229   -0.001706
N       -1.521814    0.417920   -0.041973
C        0.684189    3.234591   -0.005022
H        1.544584    2.814539   -0.519845
H        0.346173    4.126275   -0.536121
H        0.954649    3.503195    1.019580
S       -0.635757   -2.128185   -0.335039
C       -0.620934   -2.914749    1.333561
H       -1.575295   -3.415480    1.504607
H        0.179335   -3.658600    1.309179
H       -0.422560   -2.175986    2.110926
Pd       1.271617   -0.453633   -0.258267
C        3.054106    0.574116   -0.138303
C        3.629751   -0.764995   -0.510977
H        3.118365    1.313833   -0.937767
H        2.826397   -1.598850   -0.524905
H        4.337343   -1.156567    0.225983
H        4.044998   -0.806493   -1.519966
C        3.407707    1.115945    1.231455
H        3.273271    0.363827    2.016255
H        4.463407    1.425592    1.249653
H        2.809577    1.991749    1.495211

28
Pd-I-c_147, G=-1106.382308 a.u.
C       -4.235697   -0.945684    0.193489
C       -2.991735   -1.578232    0.178338
C       -1.724955   -1.001332    0.072026
C       -4.557640    0.413242    0.100648
C       -1.374101    0.345755   -0.042449
C       -3.693633    1.495766   -0.032365
C       -2.296606    1.493055   -0.097976
H       -5.082372   -1.620840    0.289291
H       -3.008798   -2.660684    0.258811
H       -5.617233    0.650667    0.133867
H       -4.159048    2.477259   -0.093370
C       -0.164593    2.165418   -0.254464
H        0.742278    2.746354   -0.351486
C       -1.468582    2.627498   -0.235311
H       -1.794979    3.655481   -0.311892
N       -0.097447    0.806298   -0.135833
Cl      -0.394284   -2.170743    0.080907
Pd       1.576902   -0.439033   -0.111262
C        3.200529    0.794618   -0.191015
C        3.936451   -0.504684   -0.255411
H        3.137942    1.334937   -1.138294
H        3.203344   -1.410314   -0.166567
H        4.606790   -0.679360    0.590167
H        4.426508   -0.698761   -1.211767
C        3.380704    1.678221    1.017719
H        3.377325    1.108355    1.952331
H        4.347543    2.199114    0.946788
H        2.607312    2.450031    1.076199

28
Pd-I-c_148, G=-1106.415920 a.u.
C       -2.990476   -1.741689    0.210116
C       -1.737712   -1.186201    0.082428
C       -1.539191    0.216475   -0.021974
C       -2.713766    1.040610   -0.005091
C       -3.997406    0.451685    0.130743
C       -4.133476   -0.911964    0.239324
H       -3.096974   -2.818711    0.284787
C       -2.547676    2.441256   -0.133756
H       -4.868606    1.099532    0.143732
H       -5.113767   -1.365082    0.342474
C       -1.286793    2.971015   -0.273474
C       -0.184188    2.098682   -0.269249
H       -3.425734    3.080756   -0.124632
H       -1.122088    4.036993   -0.382922
H        0.817535    2.496815   -0.372889
N       -0.286660    0.777847   -0.140756
Cl      -0.356797   -2.286539    0.031225
Pd       1.445608   -0.462310   -0.123734
C        3.055205    0.803731   -0.144510
C        3.804840   -0.478919   -0.274710
H        2.984672    1.391445   -1.063141
H        3.080158   -1.397193   -0.205702
H        4.488738   -0.684276    0.553110
H        4.278942   -0.631674   -1.246269
C        3.221461    1.620331    1.112574
H        3.231064    0.996902    2.012400
H        4.178866    2.161401    1.071200
H        2.436471    2.375518    1.219568

28
Pd-I-c_149, G=-746.022556 a.u.
C       -4.141546   -1.215464    0.193833
C       -2.865867   -1.778028    0.183287
C       -1.652419   -1.110065    0.080214
C       -4.534796    0.128415    0.103031
C       -1.377341    0.248344   -0.034936
C       -3.739672    1.263961   -0.023200
C       -2.342440    1.346566   -0.087372
H       -4.953426   -1.932357    0.284930
H       -2.788816   -2.858507    0.262819
H       -5.606510    0.303408    0.133967
H       -4.266637    2.214072   -0.080055
C       -0.233565    2.103218   -0.237784
H        0.650303    2.719990   -0.330137
C       -1.557499    2.513489   -0.217955
H       -1.921268    3.529146   -0.290021
N       -0.115302    0.747440   -0.125870
F       -0.552080   -1.916279    0.092106
Pd       1.529229   -0.524397   -0.101672
C        3.216540    0.594275   -0.215517
C        3.886500   -0.746400   -0.216948
H        3.185929    1.093333   -1.187021
H        3.109119   -1.605775   -0.136040
H        4.523196   -0.923808    0.653397
H        4.398749   -0.987512   -1.151147
C        3.436403    1.526151    0.947754
H        3.396907    1.007822    1.910829
H        4.431171    1.988392    0.855951
H        2.706798    2.341707    0.955139

28
Pd-I-c_150, G=-746.053912 a.u.
C       -2.812432   -1.983920    0.193181
C       -1.622975   -1.316470    0.085959
C       -1.528948    0.089546   -0.011586
C       -2.753622    0.828557   -0.003234
C       -3.988035    0.136209    0.109897
C       -4.015189   -1.237185    0.206929
H       -2.817202   -3.066389    0.263448
C       -2.663941    2.238430   -0.114083
H       -4.910110    0.709143    0.116610
H       -4.960177   -1.763014    0.292382
C       -1.430540    2.839371   -0.226762
C       -0.273560    2.036617   -0.222180
H       -3.574363    2.830981   -0.111542
H       -1.328380    3.914892   -0.318241
H        0.706132    2.491816   -0.309340
N       -0.306592    0.712139   -0.113867
F       -0.454008   -2.032863    0.064953
Pd       1.397703   -0.541863   -0.110663
C        3.063996    0.616514   -0.196201
C        3.754367   -0.709400   -0.267789
H        3.015879    1.161597   -1.142363
H        2.990666   -1.584658   -0.186772
H        4.419232   -0.910612    0.576108
H        4.237900   -0.912834   -1.225666
C        3.284039    1.490866    1.011653
H        3.270806    0.921076    1.946088
H        4.267694    1.977867    0.930483
H        2.540834    2.291822    1.077105

30
Pd-I-c_151, G=-702.101203 a.u.
C       -2.424461    2.042367   -0.061204
C       -1.301808    1.098285   -0.061101
C       -3.699525    1.576763    0.025102
C       -1.676437   -0.304584    0.028053
C       -3.038928   -0.770654    0.118281
C       -4.036698    0.157639    0.115121
C       -2.918658   -2.220249    0.183085
H       -3.724698   -2.936848    0.258008
C       -1.582190   -2.486101    0.127902
H       -4.520849    2.286796    0.028421
H       -5.085056   -0.121777    0.176268
H       -1.077475   -3.441914    0.148361
N       -0.818979   -1.297683    0.029519
H       -2.245532    3.108274   -0.122032
C        0.512111    2.700154   -0.227738
H        1.117992    2.902659    0.661924
H        1.174595    2.745483   -1.097860
H       -0.253133    3.473194   -0.320929
N       -0.022968    1.351860   -0.125472
Pd       1.204656   -0.410947   -0.107865
C        3.146013    0.254091   -0.223473
C        3.422245   -1.206903   -0.321056
H        3.247989    0.803152   -1.162535
H        2.430389   -1.832243   -0.207986
H        4.021228   -1.610191    0.499810
H        3.787057   -1.540907   -1.294474
C        3.639475    1.004966    0.990684
H        3.431807    0.467538    1.922432
H        4.729099    1.142196    0.925280
H        3.199189    2.004285    1.056836

32
Pd-I-c_152, G=-741.026660 a.u.
C        3.998891    1.061876    0.170803
C        2.737189    1.607428    0.147541
C        1.446782    0.969607    0.047490
C        4.457269   -0.283828    0.106008
C        1.324726   -0.467613   -0.041203
C        3.700276   -1.425306    0.000707
C        2.290537   -1.522197   -0.066053
H        4.799295    1.796746    0.253597
H        5.536402   -0.411788    0.145261
H        4.238650   -2.371620   -0.035927
C        0.203461   -2.364907   -0.209336
H       -0.674215   -2.992029   -0.290412
C        1.535228   -2.728248   -0.174912
H        1.938440   -3.731669   -0.222351
N        0.079996   -1.004350   -0.127017
N        0.302285    1.642490    0.030032
C        0.301254    3.093289    0.113802
H        0.746944    3.462232    1.050789
H        0.842770    3.564143   -0.721388
H       -0.731223    3.448746    0.078311
H        2.709229    2.689909    0.214129
Pd      -1.434989    0.359032   -0.111636
C       -3.165391   -0.727122   -0.228224
C       -3.787759    0.637470   -0.231095
H       -3.213151   -1.236191   -1.194135
H       -2.973377    1.474515   -0.126823
H       -4.432395    0.843248    0.628807
H       -4.283050    0.915272   -1.164928
C       -3.465051   -1.644517    0.941027
H       -3.373201   -1.121807    1.900184
H       -4.486517   -2.052477    0.880015
H       -2.775549   -2.495282    0.959684

32
Pd-I-c_153, G=-741.042050 a.u.
C       -2.733272   -1.796977    0.166423
C       -1.472317   -1.164072    0.059832
C       -1.493786    0.285069   -0.016175
C       -2.721636    1.022196    0.002195
C       -3.948116    0.326237    0.107525
C       -3.924178   -1.057414    0.187964
H       -2.783659   -2.877853    0.230341
C       -2.623731    2.433432   -0.090332
H       -4.881598    0.880427    0.122937
H       -4.864499   -1.598814    0.269801
C       -1.393126    3.045911   -0.193842
C       -0.232578    2.252075   -0.200733
H       -3.536098    3.025127   -0.080407
H       -1.301219    4.124779   -0.269029
H        0.753198    2.694406   -0.279871
N       -0.290429    0.924867   -0.110844
N       -0.269815   -1.762447    0.019023
C       -0.225137   -3.206360    0.093400
H       -0.772618   -3.688545   -0.735158
H        0.814222   -3.542911    0.041894
H       -0.655010   -3.595380    1.033031
Pd       1.327387   -0.384399   -0.114424
C        3.024715    0.785554   -0.215427
C        3.676415   -0.557742   -0.282970
H        3.043008    1.336310   -1.159666
H        2.881684   -1.423858   -0.172639
H        4.351411   -0.782054    0.548532
H        4.141255   -0.800195   -1.241511
C        3.315237    1.654019    0.992821
H        3.257859    1.080131    1.925181
H        4.321053    2.099722    0.937935
H        2.601955    2.482547    1.070781

36
Pd-I-c_154, G=-780.692329 a.u.
C       -4.075864   -0.874553    0.172714
C       -2.797447   -1.434863    0.149326
C       -1.545263   -0.814240    0.052602
C       -4.481067    0.464403    0.103452
C       -1.323018    0.562915   -0.042946
C       -3.686078    1.600536   -0.009096
C       -2.291240    1.671480   -0.075927
H       -4.884916   -1.596369    0.256467
H       -2.779676   -2.518621    0.215815
H       -5.553548    0.634479    0.141104
H       -4.208309    2.554189   -0.050270
N       -0.068929    1.083425   -0.130027
C       -0.185712    2.436177   -0.219387
H        0.697954    3.054932   -0.301923
N       -0.341478   -1.658366    0.044857
C       -0.223264   -2.439797    1.307289
H       -0.222463   -1.755520    2.158276
H       -1.039225   -3.164578    1.426908
H        0.722933   -2.985564    1.288380
C       -0.331683   -2.563533   -1.138265
H       -0.403744   -1.968048   -2.050746
H        0.612516   -3.113067   -1.145339
H       -1.155758   -3.288634   -1.113645
C       -1.512526    2.841924   -0.190073
H       -1.880642    3.857215   -0.244756
Pd       1.495365   -0.254329   -0.110707
C        3.208880    0.851000   -0.237252
C        3.842659   -0.502658   -0.247274
H        3.205953    1.356549   -1.205695
H        3.032392   -1.346778   -0.139194
H        4.488780   -0.705276    0.610928
H        4.326416   -0.774325   -1.187971
C        3.476900    1.771649    0.931175
H        3.414285    1.248954    1.891662
H        4.486824    2.200235    0.850541
H        2.774624    2.611323    0.950126

36
Pd-I-c_155, G=-780.730136 a.u.
C       -2.798420   -1.611066    0.177887
C       -1.561877   -1.004411    0.069343
C       -1.488788    0.413720   -0.016713
C       -2.694983    1.182607    0.000224
C       -3.942876    0.518814    0.114477
C       -3.991088   -0.853002    0.203486
H       -2.866775   -2.692529    0.243094
C       -2.588565    2.592359   -0.102077
H       -4.853642    1.110110    0.128789
H       -4.943954   -1.364909    0.290616
C       -1.349607    3.179210   -0.214925
C       -0.206192    2.356918   -0.217504
H       -3.492625    3.194730   -0.092320
H       -1.232196    4.253762   -0.299730
H        0.782169    2.793297   -0.301760
N       -0.264137    1.034163   -0.117843
N       -0.321274   -1.779668    0.030540
C       -0.147593   -2.580042    1.274710
H       -0.934771   -3.337055    1.385313
H        0.819285   -3.087778    1.234948
H       -0.168161   -1.914552    2.140077
C       -0.286125   -2.668286   -1.164870
H        0.678598   -3.180799   -1.195252
H       -1.082785   -3.422829   -1.132977
H       -0.400827   -2.065950   -2.068296
Pd       1.369504   -0.273024   -0.114066
C        3.048013    0.903674   -0.214352
C        3.721456   -0.425028   -0.299765
H        3.015446    1.457749   -1.155723
H        2.939433   -1.298956   -0.187550
H        4.403364   -0.642541    0.526717
H        4.175511   -0.649444   -1.267075
C        3.304856    1.765558    1.000883
H        3.282429    1.184959    1.929478
H        4.296054    2.236892    0.927859
H        2.574858    2.577321    1.087095

26
Pd-I-c_156, G=-682.684011 a.u.
C        2.341584   -2.182022   -0.138746
C        1.238510   -1.207411   -0.112148
C        3.622147   -1.739223   -0.046586
C        1.635916    0.184825    0.016117
C        2.997502    0.627448    0.111884
C        3.979995   -0.316616    0.082061
C        2.889057    2.080769    0.223261
H        3.700850    2.789361    0.316102
C        1.551802    2.361188    0.186882
H        4.438473   -2.454879   -0.067011
H        5.033255   -0.057718    0.150792
H        1.056281    3.320185    0.241978
N        0.781051    1.184265    0.059375
H        2.096383   -3.234269   -0.233654
O        0.030546   -1.512091   -0.192063
Pd      -1.269946    0.300549   -0.113743
C       -3.129200   -0.541098   -0.268332
C       -3.571277    0.872060   -0.201152
H       -3.150403   -0.995895   -1.262228
H       -2.630454    1.585843   -0.101322
H       -4.143750    1.131981    0.692643
H       -4.031223    1.254850   -1.114890
C       -3.413990   -1.492241    0.862144
H       -3.312189   -1.015783    1.843174
H       -4.447438   -1.862139    0.779419
H       -2.756287   -2.365995    0.815764

28
Pd-I-c_157, G=-721.637198 a.u.
C       -3.951979   -1.350859    0.195580
C       -2.668517   -1.843365    0.175835
C       -1.415743   -1.144012    0.068378
C       -4.453807   -0.021158    0.118111
C       -1.343153    0.284468   -0.037360
C       -3.746560    1.152787   -0.000409
C       -2.342663    1.310590   -0.072195
H       -4.725995   -2.112014    0.286009
H       -2.545632   -2.921145    0.249738
H       -5.536921    0.067932    0.158165
H       -4.327550    2.073011   -0.044728
C       -0.277041    2.204087   -0.228188
H        0.578733    2.860554   -0.317370
C       -1.623082    2.531907   -0.195313
H       -2.050257    3.524748   -0.253453
O       -0.328591   -1.819102    0.066535
N       -0.108349    0.854525   -0.131882
Pd       1.417329   -0.504119   -0.098147
C        3.154676    0.535702   -0.235332
C        3.766319   -0.837127   -0.198712
H        3.206182    1.017371   -1.215348
H        2.947477   -1.659254   -0.091078
H        4.399177   -1.023794    0.673798
H        4.273764   -1.134541   -1.119836
C        3.459177    1.485383    0.905576
H        3.362441    0.994335    1.880457
H        4.484531    1.879848    0.829987
H        2.778331    2.343131    0.893464

28
Pd-I-c_158, G=-721.652960 a.u.
C       -2.642285   -2.045995    0.185997
C       -1.418029   -1.361888    0.079232
C       -1.499518    0.079001   -0.009105
C       -2.753626    0.770301    0.003278
C       -3.947369    0.021816    0.111981
C       -3.867215   -1.359822    0.200923
H       -2.614137   -3.129163    0.254732
C       -2.707272    2.183953   -0.098200
H       -4.904396    0.534832    0.123096
H       -4.784421   -1.938744    0.284218
C       -1.498433    2.837120   -0.204335
C       -0.306917    2.084613   -0.206971
H       -3.639070    2.744711   -0.092812
H       -1.443802    3.917915   -0.285823
H        0.661225    2.565389   -0.289532
N       -0.313297    0.760286   -0.109570
O       -0.261454   -1.954254    0.055406
Pd       1.312652   -0.531995   -0.101026
C        3.014476    0.595429   -0.229997
C        3.663528   -0.756025   -0.254604
H        3.036314    1.116500   -1.191210
H        2.869223   -1.609161   -0.139361
H        4.328281   -0.955532    0.591007
H        4.143827   -1.017654   -1.200454
C        3.309353    1.503472    0.947092
H        3.246559    0.965122    1.899763
H        4.319125    1.936599    0.875009
H        2.603831    2.341130    0.990570

32
Pd-I-c_159, G=-761.283372 a.u.
C        4.114446    0.938786    0.162533
C        2.854416    1.536012    0.143317
C        1.593785    0.931027    0.051514
C        4.496016   -0.408000    0.094508
C        1.335128   -0.450510   -0.039371
C        3.676803   -1.524208   -0.012536
C        2.278468   -1.564056   -0.073438
H        4.938162    1.644204    0.242360
H        5.565118   -0.597066    0.128562
H        4.175790   -2.490126   -0.054463
O        0.453994    1.687522    0.042131
N        0.070897   -0.941693   -0.120902
C        0.162176   -2.302110   -0.209512
H       -0.732745   -2.903989   -0.290129
C        1.477784   -2.726272   -0.183517
H        1.832896   -3.746115   -0.237782
C        0.515716    3.127736    0.124004
H        1.061309    3.535924   -0.730987
H       -0.520390    3.460542    0.092923
H        0.975937    3.437755    1.066026
H        2.866369    2.617165    0.208359
Pd      -1.523126    0.370726   -0.111273
C       -3.222299   -0.729462   -0.218094
C       -3.876376    0.618699   -0.242431
H       -3.206259   -1.245028   -1.181206
H       -3.084226    1.468735   -0.155834
H       -4.521345    0.816181    0.617590
H       -4.373124    0.860965   -1.184467
C       -3.471023   -1.640744    0.958847
H       -3.424524   -1.107516    1.913794
H       -4.473038   -2.087185    0.872367
H       -2.754607   -2.467568    0.985797

32
Pd-I-c_160, G=-761.267583 a.u.
C       -4.135448   -0.480754    0.200691
C       -2.830740   -1.055344    0.124269
C       -1.598741   -0.416558    0.001605
C       -4.436661    0.848710    0.157187
C       -1.166032    0.956368   -0.094875
C       -3.530291    1.948243    0.029006
C       -2.166072    2.006486   -0.078461
H       -4.956867   -1.185224    0.300334
H       -5.486761    1.117818    0.226894
H       -4.017474    2.920805    0.018033
O       -0.613226   -1.372123   -0.041636
N        0.128958    1.208396   -0.200519
H       -1.765721    3.009530   -0.155547
C        0.585319    2.590434   -0.359252
H        1.661062    2.595713   -0.520727
H        0.117492    3.071151   -1.227486
H        0.372228    3.192733    0.533748
C       -1.207625   -2.609176    0.055454
C       -2.546880   -2.469664    0.157944
H       -3.274049   -3.264542    0.246572
H       -0.535998   -3.453162    0.032333
Pd       1.492126   -0.383828   -0.134807
C        3.358910    0.411281   -0.123218
C        3.774797   -1.025605   -0.206414
H        3.475169    0.974444   -1.052622
H        2.848682   -1.729749   -0.162083
H        4.361216   -1.369451    0.649748
H        4.239348   -1.306252   -1.153999
C        3.710469    1.193829    1.118741
H        3.533736    0.619039    2.033583
H        4.777713    1.460887    1.092864
H        3.149502    2.131041    1.180130

32
Pd-I-c_161, G=-761.316430 a.u.
C       -2.836419   -1.719458    0.164441
C       -1.600956   -1.115089    0.062595
C       -1.498551    0.305661   -0.017891
C       -2.697245    1.083317   -0.002156
C       -3.954993    0.434839    0.104293
C       -4.014864   -0.935304    0.186928
H       -2.923499   -2.797211    0.226206
C       -2.569485    2.491024   -0.098944
H       -4.858831    1.035704    0.117206
H       -4.973182   -1.437875    0.268129
C       -1.322303    3.062916   -0.206039
C       -0.189561    2.228524   -0.208378
H       -3.465226    3.105569   -0.090131
H       -1.192270    4.136323   -0.287087
H        0.803566    2.654165   -0.289771
N       -0.264508    0.904698   -0.112827
C       -0.431681   -3.238439    0.096736
H       -0.987131   -3.649389   -0.751340
H        0.608922   -3.555351    0.047480
H       -0.876153   -3.562996    1.042140
O       -0.407381   -1.800082    0.025598
Pd       1.393471   -0.392980   -0.117522
C        3.066964    0.759306   -0.194153
C        3.747930   -0.568583   -0.295254
H        3.029154    1.325027   -1.128554
H        2.974100   -1.439667   -0.205543
H        4.425931   -0.788621    0.533539
H        4.211949   -0.768126   -1.263306
C        3.311468    1.606844    1.031056
H        3.296472    1.015921    1.952632
H        4.299306    2.085574    0.956793
H        2.576036    2.412438    1.123243

30
Pd-I-c_162, G=-988.719405 a.u.
C       -2.771661    1.825912   -0.017642
C       -1.568157    1.026251   -0.026812
C       -3.998027    1.221478    0.048271
C       -1.743659   -0.406282    0.033610
C       -3.046626   -1.025023    0.104814
C       -4.152792   -0.214212    0.111188
C       -2.777000   -2.445717    0.148967
H       -3.501844   -3.245747    0.205404
C       -1.414698   -2.568428    0.102651
H       -4.894206    1.833699    0.054787
H       -5.156758   -0.627332    0.163059
H       -0.819201   -3.471180    0.114649
N       -0.778866   -1.318655    0.031086
H       -2.703612    2.907344   -0.063585
C        0.312953    3.310090   -0.198236
H       -0.610580    3.853424    0.016005
H        1.084227    3.614498    0.516670
H        0.660616    3.568889   -1.205205
P        0.071241    1.495098   -0.085277
Pd       1.267655   -0.462787   -0.099138
C        3.250581    0.099241   -0.228443
C        3.505049   -1.372892   -0.373485
H        3.369248    0.670664   -1.151110
H        2.533078   -1.990770   -0.280669
H        4.121404   -1.790209    0.428125
H        3.879392   -1.662325   -1.358204
C        3.784338    0.798064    1.000794
H        3.518911    0.272575    1.925091
H        4.882992    0.838597    0.953360
H        3.425839    1.829283    1.069477

36
Pd-I-c_163, G=-1067.332446 a.u.
C        4.199420    0.472788    0.180829
C        2.971776    1.140314    0.155477
C        1.670416    0.630080    0.053290
C        4.480257   -0.896507    0.103094
C        1.319824   -0.721762   -0.046703
C        3.587255   -1.957302   -0.020973
C        2.191801   -1.911980   -0.090158
H        5.069752    1.118834    0.271563
H        3.052657    2.222357    0.226192
H        5.532638   -1.164774    0.141707
H        4.026378   -2.951755   -0.069975
N        0.021251   -1.141355   -0.137108
C        0.035076   -2.498991   -0.241620
H       -0.893197   -3.046555   -0.332478
C        0.455943    2.838257    1.543076
H        0.357044    2.214088    2.435653
H        1.428112    3.341166    1.559782
H       -0.331003    3.599069    1.568501
C        0.610000    2.961344   -1.354870
H        0.603995    2.416024   -2.302848
H       -0.170414    3.728207   -1.396007
H        1.578943    3.454671   -1.227839
C        1.322958   -3.013649   -0.216945
H        1.605874   -4.055288   -0.283108
P        0.220140    1.804206    0.031064
Pd      -1.580088    0.211462   -0.121353
C       -3.250464   -1.048175   -0.206291
C       -3.928080    0.264776   -0.297526
H       -3.188676   -1.604049   -1.143583
H       -3.146960    1.166602   -0.186510
H       -4.604320    0.490768    0.531193
H       -4.377124    0.490536   -1.266527
C       -3.456573   -1.898340    1.025331
H       -3.438650   -1.301116    1.943559
H       -4.432786   -2.403481    0.978223
H       -2.696719   -2.681279    1.112487

36
Pd-I-c_164, G=-1067.369355 a.u.
C       -3.021873   -1.237366    0.207651
C       -1.721909   -0.776489    0.079855
C       -1.489012    0.628238   -0.018541
C       -2.606834    1.523489   -0.000036
C       -3.919012    1.000317    0.136836
C       -4.124997   -0.355451    0.242249
H       -3.210889   -2.305079    0.281357
C       -2.366370    2.913805   -0.125308
H       -4.756479    1.691981    0.153764
H       -5.129164   -0.753754    0.346272
C       -1.077545    3.370337   -0.264261
C       -0.025401    2.435248   -0.262397
H       -3.206891    3.602206   -0.113944
H       -0.851187    4.425375   -0.370869
H        0.997129    2.776284   -0.364682
N       -0.202877    1.123462   -0.137175
C       -0.626137   -3.041185   -1.400852
H       -0.653567   -2.475564   -2.336363
H        0.176002   -3.783106   -1.469242
H       -1.578985   -3.564236   -1.269394
P       -0.270901   -1.899876    0.005596
C       -0.421830   -2.979907    1.494438
H       -1.379890   -3.509280    1.519417
H        0.385995   -3.718638    1.481884
H       -0.322541   -2.375317    2.400216
Pd       1.452048   -0.243166   -0.127830
C        3.134769    1.026788   -0.168045
C        3.799359   -0.283241   -0.306339
H        3.072703    1.616183   -1.085095
H        3.005462   -1.185497   -0.210793
H        4.477739   -0.546963    0.509385
H        4.233228   -0.488205   -1.286620
C        3.337017    1.823905    1.098775
H        3.323088    1.186169    1.989448
H        4.310788    2.335282    1.074061
H        2.575539    2.600773    1.223490

26
Pd-I-c_165, G=-1005.670095 a.u.
C        2.646057   -2.007046   -0.079446
C        1.464256   -1.153440   -0.071131
C        3.890096   -1.454286    0.002119
C        1.701283    0.251146    0.026396
C        3.014921    0.821151    0.110957
C        4.097518   -0.015281    0.100245
C        2.786055    2.255111    0.193826
H        3.534320    3.032395    0.271653
C        1.421473    2.419714    0.154625
H        4.765003   -2.096409   -0.005220
H        5.114753    0.362075    0.163592
H        0.852717    3.338323    0.192984
N        0.761575    1.196752    0.053699
H        2.512323   -3.081061   -0.152259
S       -0.099103   -1.756091   -0.169694
Pd      -1.274604    0.322469   -0.098382
C       -3.206140   -0.363037   -0.256493
C       -3.561908    1.091285   -0.288190
H       -3.273358   -0.871632   -1.221176
H       -2.619732    1.759511   -0.177871
H       -4.177090    1.413543    0.556605
H       -3.976818    1.427995   -1.241268
C       -3.661240   -1.200890    0.914068
H       -3.465817   -0.712948    1.875437
H       -4.747365   -1.365052    0.845104
H       -3.186730   -2.186657    0.915351

28
Pd-I-c_166, G=-1044.615078 a.u.
C       -4.146763   -1.027409    0.192285
C       -2.900246   -1.622440    0.178165
C       -1.599269   -1.051034    0.071243
C       -4.527261    0.332328    0.102005
C       -1.368686    0.346820   -0.040111
C       -3.706812    1.432282   -0.025074
C       -2.299045    1.458024   -0.090181
H       -4.977792   -1.724675    0.286606
H       -2.897980   -2.706313    0.259958
H       -5.596915    0.525390    0.136041
H       -4.195218    2.403949   -0.082364
C       -0.182195    2.195925   -0.245079
H        0.716472    2.790568   -0.338308
C       -1.499353    2.621223   -0.222669
H       -1.856612    3.640245   -0.293417
N       -0.100328    0.840248   -0.133355
S       -0.255083   -2.142845    0.076895
Pd       1.501145   -0.444019   -0.105516
C        3.161117    0.785185   -0.214939
C        3.852127   -0.537618   -0.247688
H        3.152974    1.313199   -1.171040
H        3.086830   -1.431161   -0.132155
H        4.521204   -0.722421    0.597869
H        4.336690   -0.781656   -1.195843
C        3.394113    1.688423    0.978245
H        3.347623    1.132232    1.921475
H        4.381983    2.172714    0.925070
H        2.645320    2.486311    1.025804

28
Pd-I-c_167, G=-1044.637307 a.u.
C       -2.915974   -1.785033    0.202891
C       -1.636547   -1.239660    0.081807
C       -1.540257    0.188613   -0.015822
C       -2.725677    0.999798   -0.004508
C       -3.994946    0.386252    0.120836
C       -4.074398   -0.987644    0.224556
H       -3.008919   -2.864234    0.278832
C       -2.574657    2.402224   -0.126309
H       -4.885578    1.008040    0.130512
H       -5.044097   -1.469205    0.320911
C       -1.321115    2.954015   -0.252247
C       -0.203147    2.099493   -0.245712
H       -3.462551    3.029900   -0.121766
H       -1.173784    4.024217   -0.352888
H        0.797427    2.503142   -0.338163
N       -0.300975    0.779264   -0.126841
S       -0.218140   -2.268112    0.040071
Pd       1.383867   -0.468098   -0.115670
C        3.032379    0.812642   -0.182604
C        3.726406   -0.499261   -0.275006
H        3.012733    1.381659   -1.115244
H        2.963252   -1.408971   -0.173089
H        4.407519   -0.718870    0.552387
H        4.190818   -0.713367   -1.239948
C        3.258024    1.658204    1.053307
H        3.226651    1.052263    1.966130
H        4.236701    2.162525    1.022163
H        2.498471    2.442512    1.150601

32
Pd-I-c_168, G=-1084.269087 a.u.
C       -4.197555   -0.779939   -0.024173
C       -2.950783   -1.399350   -0.129529
C       -1.670670   -0.829648   -0.140181
C       -4.524623    0.578587    0.064982
C       -1.351768    0.531388   -0.073307
C       -3.666714    1.674297    0.069762
C       -2.269972    1.682940    0.005099
H       -5.044732   -1.461660   -0.030103
H       -2.982510   -2.480911   -0.230013
H       -5.585466    0.805170    0.127488
H       -4.137182    2.653289    0.134050
C       -0.134600    2.362283   -0.034569
H        0.774488    2.948074   -0.041196
C       -1.440380    2.822809    0.023694
H       -1.762869    3.853565    0.077402
N       -0.072456    1.001445   -0.086611
S       -0.286901   -1.981731   -0.346017
C       -0.362970   -2.931891    1.228449
H        0.462160   -3.646887    1.185780
H       -0.240176   -2.269820    2.086536
H       -1.306183   -3.477897    1.289727
Pd       1.556691   -0.290283   -0.214635
C        3.197712    0.955324   -0.169353
C        3.909578   -0.334354   -0.388554
H        3.134942    1.600365   -1.048209
H        3.157160   -1.244029   -0.379895
H        4.590879   -0.617080    0.418324
H        4.374801   -0.439799   -1.370627
C        3.403298    1.691923    1.132717
H        3.400732    1.015530    1.994023
H        4.373782    2.209976    1.119426
H        2.636665    2.456502    1.292825

32
Pd-I-c_169, G=-1084.305237 a.u.
C       -2.971767   -1.565776   -0.193444
C       -1.700551   -1.022198   -0.150789
C       -1.528583    0.389627   -0.054611
C       -2.698880    1.213847    0.014795
C       -3.985513    0.615200   -0.006254
C       -4.121168   -0.749410   -0.108519
H       -3.088531   -2.640198   -0.300378
C       -2.530811    2.617906    0.096589
H       -4.859562    1.257480    0.049855
H       -5.104913   -1.206363   -0.136848
C       -1.264802    3.153694    0.101157
C       -0.162696    2.282419    0.028426
H       -3.408970    3.255295    0.150063
H       -1.095172    4.223146    0.156468
H        0.842809    2.684105    0.025742
N       -0.272188    0.958604   -0.040735
S       -0.281731   -2.116510   -0.280498
C       -0.242606   -2.870602    1.400334
H       -1.151551   -3.455445    1.553904
H        0.623054   -3.537299    1.418885
H       -0.142821   -2.104301    2.170245
Pd       1.422278   -0.313103   -0.232917
C        3.051808    0.966511   -0.215302
C        3.760668   -0.298551   -0.538146
H        2.931181    1.655209   -1.054482
H        3.019250   -1.222036   -0.503893
H        4.501099   -0.607161    0.204818
H        4.150413   -0.362626   -1.555761
C        3.320673    1.629986    1.114376
H        3.379737    0.903496    1.931834
H        4.280923    2.165600    1.076731
H        2.556655    2.371875    1.368460

26
Pd-I-c_170, G=-1067.910534 a.u.
C       -3.263397   -1.295534    0.197134
C       -1.924029   -0.969559    0.093749
C       -1.504668    0.352797   -0.036717
C       -2.472170    1.407179   -0.071544
C       -3.836667    1.079727    0.034446
C       -4.215859   -0.251346    0.167399
H       -4.592611    1.860739    0.010818
H       -5.268341   -0.508110    0.249081
C       -0.381576    2.225167   -0.267870
H        0.491641    2.853761   -0.386203
N       -0.238896    0.860284   -0.153795
C       -1.708076    2.607289   -0.222194
H       -2.086736    3.618412   -0.294048
H       -3.575743   -2.329591    0.296630
Cl      -0.651805   -2.228678    0.110413
Pd       1.321959   -0.441273   -0.114858
C        2.940010    0.764069   -0.204355
C        3.710808   -0.530217   -0.238404
H        2.913331    1.294783   -1.158754
H        3.005282   -1.440521   -0.141841
H        4.387085   -0.661960    0.611322
H        4.225948   -0.718923   -1.183453
C        3.134002    1.680521    0.983994
H        3.130167    1.128543    1.929936
H        4.096897    2.208983    0.905565
H        2.345657    2.437418    1.030108

26
Pd-I-c_171, G=-707.542435 a.u.
C       -3.124820   -1.576330    0.207826
C       -1.824670   -1.138872    0.104637
C       -1.514246    0.208333   -0.027145
C       -2.547680    1.188800   -0.062499
C       -3.885964    0.752835    0.043142
C       -4.156575   -0.603958    0.175645
H       -4.703005    1.469547    0.020419
H       -5.186201   -0.941076    0.256505
C       -0.509123    2.145348   -0.252423
H        0.321684    2.830811   -0.363877
N       -0.280473    0.793649   -0.140620
C       -1.861112    2.437053   -0.209128
H       -2.302581    3.422644   -0.277991
H       -3.344744   -2.633812    0.308652
F       -0.750030   -2.021776    0.122775
Pd       1.260635   -0.513302   -0.099492
C        2.930739    0.590632   -0.233581
C        3.651107   -0.737130   -0.194914
H        2.932629    1.069394   -1.215819
H        2.910558   -1.611249   -0.099031
H        4.295213   -0.859050    0.680586
H        4.192487   -0.973847   -1.114577
C        3.162306    1.566523    0.898687
H        3.125853    1.075943    1.876916
H        4.150626    2.040861    0.794420
H        2.412097    2.362746    0.888327

34
Pd-I-c_172, G=-742.199294 a.u.
C        2.492991    1.868461    0.117348
C        1.423138    0.982541    0.044587
C        1.683693   -0.381993   -0.050004
C        3.009995   -0.911713   -0.072780
C        4.081260   -0.001334    0.004945
C        3.813852    1.362504    0.099879
H        2.334533    2.941406    0.185827
H        5.111381   -0.350544   -0.005949
H        4.639672    2.066562    0.162136
C        1.457619   -2.542425   -0.196283
H        0.937296   -3.491317   -0.265030
C       -0.345598    2.225337    1.194607
H       -1.412771    2.460006    1.173465
H       -0.110073    1.677122    2.108039
H        0.225581    3.162900    1.181853
N        0.745927   -1.370485   -0.126093
N       -0.003676    1.380497    0.021779
C       -0.297093    2.115075   -1.238010
H       -1.360752    2.358504   -1.284624
H        0.288019    3.043018   -1.285802
H       -0.029593    1.482112   -2.085401
C        2.828759   -2.326769   -0.170650
H        3.597994   -3.086929   -0.216975
Pd      -1.167064   -0.493206    0.075047
C       -3.129614    0.097379    0.356083
C       -3.326851   -1.382181    0.368761
H       -3.218008    0.564753    1.340869
H       -2.310143   -1.954456    0.178017
H       -3.947267   -1.767069   -0.445844
H       -3.632109   -1.801347    1.330556
C       -3.802472    0.893586   -0.742749
H       -3.612591    0.462589   -1.733019
H       -4.893996    0.926238   -0.600905
H       -3.456068    1.933028   -0.753599

28
Pd-I-c_173, G=-721.637198 a.u.
C       -3.951979   -1.350854    0.195583
C       -2.668518   -1.843363    0.175834
C       -1.415743   -1.144013    0.068375
C       -4.453803   -0.021152    0.118116
C       -1.343150    0.284467   -0.037364
C       -3.746554    1.152792   -0.000404
C       -2.342657    1.310592   -0.072194
H       -4.725996   -2.112008    0.286013
H       -2.545635   -2.921144    0.249737
H       -5.536917    0.067941    0.158174
H       -4.327543    2.073017   -0.044720
C       -0.277032    2.204082   -0.228192
H        0.578743    2.860547   -0.317374
C       -1.623073    2.531907   -0.195311
H       -2.050245    3.524750   -0.253449
O       -0.328592   -1.819106    0.066531
N       -0.108345    0.854520   -0.131889
Pd       1.417329   -0.504125   -0.098151
C        3.154670    0.535702   -0.235328
C        3.766323   -0.837121   -0.198679
H        3.206183    1.017356   -1.215352
H        2.947485   -1.659256   -0.091073
H        4.399154   -1.023772    0.673854
H        4.273801   -1.134539   -1.119784
C        3.459148    1.485404    0.905568
H        3.362410    0.994370    1.880456
H        4.484497    1.879881    0.829982
H        2.778292    2.343144    0.893435

30
Pd-I-c_174, G=-722.795908 a.u.
C       -3.117385   -1.240934    0.155242
C       -1.784902   -0.874075    0.064843
C       -1.451009    0.478856   -0.034008
C       -2.435270    1.503293   -0.049037
C       -3.792363    1.121970    0.043663
C       -4.109641   -0.224968    0.143482
H       -4.581699    1.869555    0.036419
H       -5.151369   -0.526652    0.214846
C       -0.355772    2.372773   -0.211958
H        0.505602    3.022369   -0.305186
N       -0.192046    1.010489   -0.130980
O       -0.680594   -1.731429    0.057211
C       -1.694648    2.723476   -0.165106
H       -2.091834    3.729182   -0.212151
C       -0.923772   -3.129952    0.152025
H        0.052509   -3.616806    0.128222
H       -1.434464   -3.372324    1.091569
H       -1.529851   -3.476469   -0.693455
H       -3.417099   -2.280388    0.232661
Pd       1.273363   -0.384552   -0.113051
C        2.986002    0.661090   -0.232085
C        3.650861   -0.695061   -0.229119
H        3.013111    1.164313   -1.201707
H        2.871943   -1.539896   -0.134256
H        4.301557   -0.863691    0.634041
H        4.167710   -0.941249   -1.160349
C        3.270925    1.597074    0.923657
H        3.212835    1.083173    1.889221
H        4.279856    2.028648    0.830994
H        2.557396    2.426357    0.939054

30
Pd-I-c_175, G=-722.778442 a.u.
C        3.062768   -0.648252   -0.192330
C        1.745762   -0.274079    0.053382
C        1.240268    1.035321    0.168097
C        2.240260    2.021794   -0.015558
C        3.585109    1.677647   -0.254216
C        4.032584    0.363057   -0.348097
H        1.970836    3.070859    0.035133
H        4.300838    2.487510   -0.376766
H        5.074489    0.129604   -0.541476
C       -0.572436    2.586263    0.502954
H       -1.608108    2.596411    0.850412
H        0.013297    3.194999    1.210139
H       -0.533851    3.096157   -0.476789
C        1.762070   -2.484767   -0.023428
H        1.275744   -3.446463    0.034357
N       -0.081583    1.226618    0.467162
O        0.933849   -1.391748    0.157399
C        3.042676   -2.097278   -0.232404
H        3.882296   -2.758644   -0.398740
Pd      -1.239634   -0.431165    0.181943
C       -3.117613    0.269032    0.004401
C       -3.534218   -1.186724   -0.011650
H       -3.380660    0.789105    0.929879
H       -2.624188   -1.880530    0.044691
H       -4.025645   -1.489609   -0.941392
H       -4.131179   -1.485355    0.854707
C       -3.417160    1.094224   -1.230529
H       -3.123505    0.574723   -2.149025
H       -4.495264    1.311470   -1.297569
H       -2.892071    2.053581   -1.199992

34
Pd-I-c_176, G=-1028.857692 a.u.
C        2.746970    1.734128    0.012798
C        1.607637    0.923252    0.020651
C        1.776873   -0.470098   -0.038456
C        3.069958   -1.082114   -0.106416
C        4.194285   -0.239608   -0.111669
C        4.025556    1.145683   -0.052276
H        2.659930    2.817695    0.056826
H        5.197937   -0.656791   -0.161631
H        4.900906    1.790199   -0.056420
C        1.430692   -2.622889   -0.109796
H        0.856239   -3.542480   -0.126027
C       -0.359578    2.500310    1.567350
H       -1.396060    2.848391    1.621362
H       -0.133758    1.923221    2.467821
H        0.308916    3.367195    1.522979
N        0.784283   -1.410965   -0.040925
C       -0.433144    2.567676   -1.325448
H       -1.464457    2.933120   -1.307169
H        0.251106    3.421999   -1.278453
H       -0.265480    2.030154   -2.262398
C        2.809488   -2.486789   -0.152040
H        3.533421   -3.289515   -0.208168
P       -0.128134    1.421736    0.088249
Pd      -1.193725   -0.604209    0.088212
C       -3.179162   -0.081179    0.246867
C       -3.438823   -1.572631    0.325851
H       -3.360677    0.429699    1.196382
H       -2.480690   -2.186470    0.195922
H       -4.079453   -1.945080   -0.480634
H       -3.820084   -1.903615    1.295959
C       -3.816294    0.648009   -0.923984
H       -3.546365    0.190992   -1.883560
H       -4.915497    0.634141   -0.851354
H       -3.509331    1.698971   -0.957038

28
Pd-I-c_177, G=-1044.615078 a.u.
C       -4.146763   -1.027412    0.192289
C       -2.900245   -1.622442    0.178169
C       -1.599268   -1.051033    0.071245
C       -4.527263    0.332323    0.102005
C       -1.368688    0.346821   -0.040109
C       -3.706816    1.432278   -0.025077
C       -2.299049    1.458023   -0.090183
H       -4.977790   -1.724680    0.286613
H       -2.897976   -2.706314    0.259963
H       -5.596918    0.525383    0.136041
H       -4.195224    2.403944   -0.082372
C       -0.182201    2.195929   -0.245082
H        0.716463    2.790575   -0.338314
C       -1.499360    2.621223   -0.222674
H       -1.856622    3.640243   -0.293428
N       -0.100330    0.840252   -0.133353
S       -0.255082   -2.142842    0.076896
Pd       1.501145   -0.444014   -0.105517
C        3.161117    0.785189   -0.214933
C        3.852123   -0.537614   -0.247722
H        3.152963    1.313230   -1.171019
H        3.086828   -1.431157   -0.132173
H        4.521225   -0.722428    0.597813
H        4.336656   -0.781643   -1.195894
C        3.394136    1.688394    0.978273
H        3.347657    1.132176    1.921488
H        4.382007    2.172682    0.925097
H        2.645346    2.486283    1.025868

30
Pd-I-c_178, G=-1045.792324 a.u.
C       -3.233667   -1.088988   -0.207513
C       -1.874255   -0.789768   -0.163978
C       -1.474514    0.547366   -0.048975
C       -2.426497    1.611747    0.033626
C       -3.793525    1.284374    0.006946
C       -4.181701   -0.048873   -0.111385
H       -4.548514    2.064779    0.070310
H       -5.238837   -0.299153   -0.140650
C       -0.321204    2.411241    0.086093
H        0.563278    3.034576    0.119405
N       -0.199875    1.043253   -0.009521
C       -1.645208    2.807321    0.123028
H       -2.007539    3.824083    0.201286
H       -3.563771   -2.118156   -0.319180
S       -0.577599   -2.024331   -0.292221
C       -0.566803   -2.725958    1.409680
H        0.255536   -3.444861    1.462893
H       -0.419783   -1.933217    2.145122
H       -1.512577   -3.240364    1.593342
Pd       1.313951   -0.302685   -0.239182
C        2.968773    0.891590   -0.217428
C        3.684022   -0.401163   -0.486078
H        2.917719    1.563373   -1.076902
H        2.944363   -1.302317   -0.486487
H        4.395151   -0.688060    0.294561
H        4.140503   -0.469289   -1.476543
C        3.247639    1.605551    1.088432
H        3.261530    0.911654    1.936448
H        4.224593    2.112823    1.055470
H        2.488953    2.367519    1.290788

34
Pd-I-c_179, G=-762.459666 a.u.
C        3.080156   -0.813388   -0.007101
C        1.761218   -0.349444   -0.081927
C        1.380383    0.980700    0.032510
C        2.418341    1.897036    0.222717
C        3.755326    1.465813    0.301846
C        4.105573    0.122307    0.189502
H        2.205785    2.957031    0.311602
H        4.531125    2.209061    0.455173
H        5.143168   -0.188101    0.255841
C       -0.270949    1.950645   -1.447218
H       -1.331604    2.179395   -1.564151
H        0.312425    2.872907   -1.556502
H        0.035883    1.240365   -2.216556
C        1.683047   -2.552613   -0.307701
H        1.138979   -3.472361   -0.455265
N       -0.039036    1.348898   -0.095755
C       -0.447282    2.315968    0.965132
H        0.091443    3.264632    0.863121
H       -1.515667    2.515477    0.868703
H       -0.240662    1.885659    1.946065
O        0.894162   -1.400830   -0.268877
C        2.990644   -2.251160   -0.159577
H        3.806335   -2.960606   -0.158898
Pd      -1.226621   -0.500878    0.072365
C       -3.143484    0.073921    0.462862
C       -3.377149   -1.403086    0.502933
H       -3.122203    0.557272    1.443116
H       -2.393174   -1.990296    0.288156
H       -4.043700   -1.771380   -0.281055
H       -3.654968   -1.787381    1.487248
C       -3.826240    0.891227   -0.604377
H       -3.745488    0.434311   -1.596382
H       -4.897238    0.979134   -0.367162
H       -3.433431    1.912037   -0.648128

28
Pd-I-c_180, G=-741.860389 a.u.
C       -3.920082   -1.522648    0.201656
C       -2.605341   -1.911741    0.176479
C       -1.402410   -1.121190    0.066717
C       -4.524970   -0.229073    0.128569
C       -1.485164    0.310806   -0.034603
C       -3.920671    0.993665    0.011354
C       -2.519864    1.242429   -0.063838
H       -4.632044   -2.339815    0.292543
H       -2.395178   -2.975650    0.247229
H       -5.610618   -0.226861    0.172414
H       -4.561424    1.870386   -0.029519
C       -0.554394    2.323325   -0.226261
H        0.304009    2.971128   -0.313219
C       -1.888737    2.534352   -0.188308
H       -2.390003    3.490742   -0.242378
O       -0.275622   -1.695317    0.059861
O       -0.279521    0.977361   -0.133407
Pd       1.531281   -0.472644   -0.104492
C        3.318275    0.533707   -0.229387
C        3.856873   -0.842955   -0.230663
H        3.306795    1.037296   -1.199995
H        2.963955   -1.625739   -0.148861
H        4.454422   -1.107168    0.645217
H        4.323624   -1.157695   -1.166364
C        3.543114    1.438270    0.951608
H        3.457671    0.905691    1.905032
H        4.556043    1.866573    0.902890
H        2.845181    2.282700    0.950064

26
Pd-I-c_181, G=-703.371444 a.u.
C       -0.869846    2.309732   -0.245403
C       -2.220044    2.380230   -0.180083
C       -2.724918    1.026634   -0.034850
C       -1.593608    0.218159   -0.023938
C       -3.979911    0.400836    0.085390
C       -1.526545   -1.180056    0.093834
C       -2.807048   -1.768657    0.212190
C       -3.979765   -0.990622    0.206188
H       -4.904414    0.969057    0.084256
H       -0.088024    3.045109   -0.354329
H       -2.799758    3.292422   -0.230653
H       -4.933119   -1.505849    0.300748
O       -0.439434    0.991977   -0.152438
O       -0.377014   -1.817015    0.088435
H       -2.866567   -2.848931    0.308718
Pd       1.245856   -0.462091   -0.103034
C        3.014245    0.584078   -0.251303
C        3.569608   -0.790013   -0.215342
H        3.033029    1.066686   -1.231957
H        2.689036   -1.588589   -0.101026
H        4.179983   -1.022232    0.661437
H        4.042864   -1.129031   -1.139281
C        3.262817    1.520338    0.907750
H        3.151663    1.010588    1.871895
H        4.280980    1.937264    0.868571
H        2.566639    2.366051    0.886620

26
Pd-I-c_182, G=-1088.144793 a.u.
C        1.448576    2.424284    0.145874
C        2.786943    2.264413    0.193922
C        3.050033    0.841604    0.117448
C        1.787939    0.239791    0.025771
C        4.189484    0.023542    0.115686
C        1.621128   -1.131042   -0.066684
C        2.744683   -1.946721   -0.069213
C        4.019356   -1.356023    0.022470
H        5.183196    0.453464    0.184973
H        0.795146    3.282019    0.170610
H        3.515746    3.058859    0.274453
H        4.888951   -2.005000    0.019339
O        0.794730    1.189385    0.041418
H        2.639903   -3.023781   -0.141093
Cl      -0.018806   -1.808100   -0.179266
Pd      -1.378580    0.318024   -0.113833
C       -3.307744   -0.353343   -0.235916
C       -3.635618    1.097643   -0.242278
H       -3.363663   -0.853057   -1.206783
H       -2.656350    1.733910   -0.169899
H       -4.198332    1.435095    0.631810
H       -4.067305    1.458093   -1.178985
C       -3.690275   -1.209660    0.937660
H       -3.509611   -0.711467    1.896214
H       -4.768172   -1.429476    0.879627
H       -3.169985   -2.172069    0.923764

26
Pd-I-c_183, G=-727.773841 a.u.
C        1.557582    2.354426    0.186766
C        2.878834    2.081217    0.224772
C        3.026026    0.642584    0.114090
C        1.719006    0.157276    0.014962
C        4.085982   -0.278859    0.086452
C        1.434352   -1.188107   -0.108442
C        2.462741   -2.108165   -0.137961
C        3.788083   -1.634559   -0.038670
H        5.115890    0.053662    0.160265
H        0.978392    3.263077    0.234295
H        3.669568    2.812303    0.320360
H        4.595788   -2.358583   -0.061927
O        0.801575    1.180734    0.056601
H        2.246403   -3.166328   -0.235675
F        0.104450   -1.565989   -0.200413
Pd      -1.364851    0.299625   -0.119623
C       -3.210493   -0.559272   -0.256061
C       -3.694196    0.840174   -0.184449
H       -3.213801   -1.015240   -1.250877
H       -2.774169    1.570269   -0.119874
H       -4.253701    1.083708    0.721969
H       -4.188737    1.196765   -1.091284
C       -3.421836   -1.514473    0.879760
H       -3.339430   -1.029710    1.858305
H       -4.436051   -1.939223    0.805813
H       -2.726123   -2.358870    0.824904

30
Pd-I-c_184, G=-743.037631 a.u.
C       -1.565031   -2.506475    0.073171
C       -2.884908   -2.239266    0.168193
C       -3.035299   -0.797881    0.133338
C       -1.737073   -0.300290    0.014742
C       -4.101055    0.116168    0.184822
C       -1.419209    1.050118   -0.055214
C       -2.478067    1.951277   -0.003993
C       -3.800460    1.471879    0.114664
H       -5.127677   -0.221830    0.275724
H       -0.984042   -3.415111    0.056030
H       -3.672102   -2.975373    0.253199
H       -4.604826    2.199434    0.152069
O       -0.819689   -1.327304   -0.024749
O       -0.068104    1.369656   -0.167903
H       -2.306197    3.019826   -0.052260
C        0.268977    2.755487   -0.385645
H       -0.231482    3.121436   -1.286376
H       -0.019342    3.351597    0.484635
H        1.348500    2.789953   -0.520341
Pd       1.309114   -0.409366   -0.128850
C        3.219145    0.310540   -0.148240
C        3.559803   -1.131745   -0.236840
H        3.311087    0.872861   -1.081668
H        2.575455   -1.780682   -0.208864
H        4.106692   -1.523924    0.624263
H        4.000396   -1.440922   -1.187002
C        3.555040    1.087331    1.095098
H        3.374713    0.510483    2.008206
H        4.623240    1.353671    1.076664
H        2.997502    2.027750    1.149463

32
Pd-I-c_185, G=-1047.856443 a.u.
C       -4.181332    0.867448    0.174910
C       -2.932923    1.426368    0.062193
C       -1.637081    0.823938   -0.110037
C       -4.606043   -0.499315    0.151876
C       -1.504816   -0.601387   -0.055033
C       -3.830964   -1.620321    0.075582
C       -2.403908   -1.666430    0.010825
H       -4.990991    1.585032    0.286058
H       -2.922746    2.511406    0.092059
H       -5.679924   -0.652932    0.214207
H       -4.333128   -2.584060    0.085386
C       -0.319392   -2.501003   -0.021926
H        0.616108   -3.037262   -0.025251
C       -1.615404   -2.873110    0.022398
H       -1.994843   -3.884482    0.065618
O       -0.220476   -1.125864   -0.068216
P       -0.199953    1.760471   -0.457223
C       -0.570844    3.539809   -0.092864
H        0.361578    4.093721   -0.234480
H       -1.309506    3.950674   -0.787986
H       -0.909882    3.693083    0.936753
Pd       1.640032    0.301931    0.088854
C        3.340752   -0.922690    0.418772
C        3.935605    0.398016    0.623297
H        3.104462   -1.489474    1.321826
H        3.103313    1.267152    0.423107
H        4.690468    0.692346   -0.110005
H        4.223100    0.633812    1.649353
C        3.668346   -1.735694   -0.802420
H        3.777236   -1.112661   -1.696782
H        4.622156   -2.265155   -0.651663
H        2.912275   -2.503959   -0.996822

34
Pd-I-c_186, G=-1049.099505 a.u.
C        2.478753   -1.827021   -0.053588
C        1.539661   -0.788539   -0.041002
C        1.838314    0.566938    0.061820
C        3.204934    0.868859    0.162778
C        4.179933   -0.142868    0.157196
C        3.835984   -1.490106    0.049493
H        3.523804    1.903975    0.246426
H        5.226068    0.135189    0.237582
H        4.602778   -2.258315    0.044748
C        0.818679    2.924329   -1.332727
H        0.050995    3.704176   -1.361820
H        1.797591    3.396589   -1.202085
H        0.805154    2.387388   -2.285192
C        0.416369   -2.702532   -0.239017
H       -0.501260   -3.259649   -0.340683
C        0.662088    2.781917    1.564366
H        1.645457    3.262451    1.585469
H       -0.110200    3.557329    1.588142
H        0.551997    2.154242    2.452926
O        0.261296   -1.315674   -0.152007
C        1.717965   -3.052113   -0.183231
H        2.103702   -4.060983   -0.231509
P        0.447171    1.756327    0.046056
Pd      -1.436395    0.223238   -0.125728
C       -3.181557   -0.976584   -0.227141
C       -3.783798    0.352471   -0.311327
H       -3.085208   -1.522709   -1.167756
H       -2.915070    1.211347   -0.210389
H       -4.419428    0.637188    0.530684
H       -4.211505    0.620900   -1.278728
C       -3.331631   -1.816999    1.010954
H       -3.320687   -1.212812    1.924654
H       -4.293270   -2.352051    0.982061
H       -2.548859   -2.579246    1.082728

28
Pd-I-c_187, G=-1064.832925 a.u.
C       -4.147318   -1.179217    0.194723
C       -2.870855   -1.694541    0.177660
C       -1.592685   -1.051788    0.069063
C       -4.614035    0.162443    0.108131
C       -1.507841    0.363964   -0.040623
C       -3.872028    1.308223   -0.016068
C       -2.455607    1.399249   -0.083339
H       -4.933060   -1.924962    0.288801
H       -2.800482   -2.775826    0.258399
H       -5.693010    0.285222    0.145009
H       -4.408373    2.251851   -0.069339
C       -0.406246    2.297226   -0.243341
H        0.506946    2.864504   -0.331537
C       -1.714864    2.627178   -0.214564
H       -2.131271    3.622725   -0.279467
O       -0.251674    0.933942   -0.137824
S       -0.211743   -2.060433    0.077225
Pd       1.604760   -0.428114   -0.109026
C        3.311745    0.789101   -0.210908
C        3.949400   -0.530860   -0.274125
H        3.229221    1.325114   -1.159362
H        3.111119   -1.400828   -0.185891
H        4.581952   -0.787546    0.579156
H        4.403324   -0.790044   -1.232332
C        3.453109    1.651133    1.013715
H        3.428960    1.063634    1.937886
H        4.416740    2.182693    0.985783
H        2.673609    2.419441    1.063129

26
Pd-I-c_188, G=-1026.388149 a.u.
C        1.574975    2.410355    0.152283
C        2.906422    2.175060    0.185407
C        3.082731    0.740048    0.103757
C        1.790454    0.207599    0.025290
C        4.172905   -0.144484    0.087825
C        1.466025   -1.144396   -0.069453
C        2.579245   -2.000729   -0.083480
C        3.893297   -1.506623   -0.006234
H        5.194613    0.217794    0.145834
H        0.977810    3.308536    0.186131
H        3.680016    2.927224    0.258998
H        4.714847   -2.218055   -0.021377
O        0.856965    1.230498    0.054362
H        2.413273   -3.071607   -0.155789
S       -0.207165   -1.720088   -0.158054
Pd      -1.307915    0.340755   -0.097605
C       -3.197720   -0.340806   -0.257188
C       -3.663969    1.104247   -0.229360
H       -3.291629   -0.808827   -1.240238
H       -2.790871    1.822321   -0.120258
H       -4.300914    1.330104    0.631893
H       -4.149457    1.421704   -1.157057
C       -3.672972   -1.246229    0.860638
H       -3.516026   -0.794400    1.846280
H       -4.750109   -1.451422    0.752940
H       -3.146890   -2.204927    0.839521

30
Pd-I-c_189, G=-1066.042834 a.u.
C       -1.592606   -2.459632    0.586657
C       -2.916583   -2.269316    0.406168
C       -3.097855   -0.875865    0.055336
C       -1.812705   -0.318979    0.059885
C       -4.182603   -0.046450   -0.267126
C       -1.539909    1.010909   -0.239743
C       -2.630702    1.819483   -0.573387
C       -3.933029    1.289630   -0.577492
H       -5.195299   -0.436382   -0.283589
H       -0.990008   -3.313152    0.855176
H       -3.683927   -3.024084    0.507413
H       -4.760514    1.941440   -0.838386
O       -0.878275   -1.275152    0.383622
H       -2.469284    2.860634   -0.835439
S        0.145200    1.630459   -0.220623
C        0.253677    2.345847    1.476418
H        1.286239    2.670696    1.622491
H       -0.412355    3.209907    1.523607
H       -0.022247    1.605682    2.228045
Pd       1.308432   -0.463827   -0.090591
C        3.208253    0.066552   -0.606262
C        3.497062   -1.400019   -0.475295
H        3.135783    0.428749   -1.634523
H        2.551432   -1.990017   -0.173265
H        4.201213   -1.638719    0.326119
H        3.779294   -1.878618   -1.416532
C        3.886800    1.031580    0.331870
H        3.837883    0.704810    1.376218
H        4.951197    1.108011    0.061829
H        3.466926    2.038515    0.246837

32
Pd-I-c_190, G=-757.492950 a.u.
C       -1.351168    2.769125    0.057946
C       -0.150125    3.384323   -0.044883
C        0.262461    1.163889   -0.074372
H        0.100754    4.433641   -0.070865
N        0.820965    2.388859   -0.129561
N       -1.088571    1.401307    0.036774
C        2.249670    2.675403   -0.259753
H        2.388831    3.475626   -0.990027
H        2.663138    2.985333    0.703963
H        2.754852    1.777927   -0.608629
H       -2.342502    3.184415    0.131063
C       -2.021348    0.335109    0.068822
C       -3.391054    0.538367    0.221231
N       -1.473190   -0.883704   -0.063928
C       -4.220850   -0.581618    0.228754
H       -3.805905    1.532504    0.334792
C       -2.283059   -1.955808   -0.053625
C       -3.663082   -1.852272    0.087558
H       -5.292768   -0.457367    0.345247
H       -1.797934   -2.919793   -0.164385
H       -4.278390   -2.744851    0.087736
Pd       0.762090   -0.793448   -0.147329
C        2.802092   -0.947022   -0.119677
C        2.522687   -2.411128   -0.347092
H        3.235756   -0.449911   -0.989941
H        1.391475   -2.645812   -0.302892
H        2.916348   -3.060568    0.440335
H        2.811151   -2.772585   -1.336364
C        3.475756   -0.574747    1.187344
H        2.981670   -1.037321    2.048651
H        4.521384   -0.916596    1.184196
H        3.489679    0.506999    1.347726

34
Pd-I-c_191, G=-833.706025 a.u.
C       -1.805394    2.081378    0.007713
C       -0.843258    3.054390   -0.078872
C        0.260056    1.067016   -0.098301
H       -0.929739    4.129444   -0.101654
N        0.387932    2.412810   -0.146558
N       -1.091220    0.875407   -0.010305
C        1.656734    3.134740   -0.249007
H        1.552587    3.941946   -0.977225
H        1.932388    3.553024    0.722991
H        2.424714    2.441598   -0.585592
C       -1.705591   -0.370982    0.025310
C       -3.108954   -0.422216    0.111030
N       -0.889332   -1.430717   -0.033359
C       -3.669989   -1.711971    0.145000
C       -1.455918   -2.646490   -0.000504
C       -2.839984   -2.825904    0.090213
H       -4.747871   -1.828011    0.211922
H       -0.780525   -3.493986   -0.050051
H       -3.249793   -3.829502    0.113957
C       -3.859431    0.817937    0.150407
H       -4.941107    0.762109    0.218906
C       -3.235350    2.024782    0.096983
H       -3.795757    2.952714    0.119804
Pd       1.273731   -0.693341   -0.129744
C        3.269272   -0.261179   -0.135527
C        3.423755   -1.748263   -0.331085
H        3.522852    0.323684   -1.022107
H        2.410857   -2.297868   -0.256114
H        4.003186   -2.235629    0.458636
H        3.789535   -2.032414   -1.320003
C        3.819634    0.321314    1.151706
H        3.492377   -0.244780    2.030519
H        4.919419    0.297696    1.134817
H        3.520090    1.363849    1.290568

30
Pd-I-c_192, G=-718.961568 a.u.
C       -1.943056    2.434105    0.073839
C       -2.189832   -0.081206    0.090383
C       -3.540133   -0.369730    0.228410
C       -0.854617    3.245591   -0.036022
C       -0.113408    1.113135   -0.065421
H       -0.776080    4.321335   -0.061892
N        0.257798    2.421779   -0.127131
N       -1.471531    1.135928    0.051333
C        1.624135    2.905415   -0.247367
H        1.649389    3.759568   -0.929678
H        2.018448    3.212676    0.727188
H        2.240941    2.104137   -0.650618
C       -2.301769   -2.250877    0.032670
H       -1.944798   -3.270506   -0.040144
C       -3.605954   -1.787573    0.189185
H       -4.500780   -2.392609    0.264566
H       -2.993458    2.663619    0.152826
H       -4.361529    0.326370    0.341465
N       -1.428957   -1.200270   -0.030206
Pd       0.666080   -0.744081   -0.136470
C        2.714749   -0.581908   -0.163280
C        2.659075   -2.080295   -0.368955
H        3.086455   -0.052002   -1.044557
H        1.584336   -2.490251   -0.283313
H        3.183261   -2.652607    0.403931
H        2.973232   -2.407300   -1.363340
C        3.384865   -0.115812    1.120557
H        2.966039   -0.620567    1.998969
H        4.467204   -0.322506    1.106451
H        3.262178    0.961238    1.273805

32
Pd-I-c_193, G=-795.170804 a.u.
C       -2.168850    1.698361    0.014575
C       -1.676945   -0.668339    0.042766
C       -3.028452   -1.016301    0.121812
C       -3.973845    0.054744    0.153062
C       -3.563449    1.373804    0.100082
C       -1.353152    2.816059   -0.078453
C        0.035111    1.008848   -0.094104
H       -5.038710   -0.156914    0.215120
H       -4.286254    2.181966    0.119090
H       -1.591817    3.867110   -0.107631
N       -0.036721    2.366232   -0.147660
N       -1.265978    0.635197   -0.000719
C        1.110508    3.255402   -0.242333
H        0.905685    4.041653   -0.974328
H        1.327125    3.716324    0.727306
H        1.972874    2.676203   -0.569987
C       -1.636208   -2.800021    0.055795
H       -1.205921   -3.793532    0.038579
C       -2.979700   -2.452523    0.131617
H       -3.815113   -3.138683    0.185442
N       -0.811677   -1.682400   -0.001365
Pd       1.200404   -0.670030   -0.120949
C        3.125140   -0.001429   -0.161961
C        3.485190   -1.461114   -0.343446
H        3.320169    0.599099   -1.054152
H        2.565970   -2.141452   -0.242605
H        4.151971   -1.847478    0.434870
H        3.877037   -1.701881   -1.334862
C        3.636364    0.658012    1.108768
H        3.377002    0.073665    1.998995
H        4.733359    0.758346    1.086739
H        3.218400    1.660748    1.240221

29
Pd-I-c_194, G=-701.761205 a.u.
C       -1.135291    1.478971   -0.018698
C       -1.465835    2.843965   -0.018491
C       -0.255593    3.549997   -0.109376
C        0.766648    2.592252   -0.161907
N        0.237470    1.349751   -0.105154
H       -2.461162    3.266657    0.039086
H       -0.126455    4.624440   -0.137004
H        1.835452    2.741921   -0.241188
C       -1.934206    0.287233    0.042492
C       -3.343576    0.287407    0.138488
N       -1.255597   -0.899687    0.000933
C       -4.031596   -0.911609    0.189212
H       -3.870620    1.234935    0.171481
C       -1.938332   -2.055086    0.051685
C       -3.321123   -2.120750    0.145160
H       -5.115955   -0.913996    0.262865
H       -1.337991   -2.960224    0.014433
H       -3.823903   -3.081043    0.182212
Pd       0.919106   -0.566423   -0.126963
C        2.944951   -0.389901   -0.222362
C        2.892167   -1.890991   -0.269508
H        3.220531    0.073116   -1.172981
H        1.793310   -2.276043   -0.182007
H        3.376245   -2.384973    0.578392
H        3.219258   -2.330379   -1.215298
C        3.614761    0.262270    0.970884
H        3.302109   -0.199527    1.914452
H        4.711175    0.180080    0.905693
H        3.368152    1.327517    1.024249

29
Pd-I-c_195, G=-722.008455 a.u.
C       -1.608321   -2.802368    0.059541
C       -2.950090   -2.677098    0.233128
C       -3.233718   -1.276739    0.250835
C       -2.043220   -0.621387    0.086297
O       -1.033926   -1.557911   -0.033648
H       -0.931955   -3.638822   -0.020184
H       -3.660475   -3.484730    0.336876
H       -4.207002   -0.823578    0.374688
C       -1.654772    0.775014    0.009849
C       -2.622963    1.791421    0.039785
N       -0.332172    1.078065   -0.098593
C       -2.230282    3.119073   -0.047814
H       -3.671153    1.528688    0.125624
C        0.037567    2.371094   -0.193539
C       -0.870821    3.419097   -0.171480
H       -2.972848    3.910450   -0.026026
H        1.099780    2.558269   -0.290751
H       -0.518116    4.441161   -0.251325
Pd       1.044848   -0.534684   -0.143940
C        2.910583    0.271923   -0.167954
C        3.323305   -1.157312   -0.319570
H        2.988393    0.870341   -1.079304
H        2.395663   -1.865141   -0.270121
H        3.935234   -1.535589    0.503465
H        3.752277   -1.403838   -1.292975
C        3.291880    1.009012    1.092246
H        3.155009    0.395441    1.988512
H        4.353362    1.294447    1.041513
H        2.720570    1.934806    1.212656

31
Pd-I-c_196, G=-798.199884 a.u.
C       -4.073291   -0.542555    0.134177
C       -2.843460   -1.219935    0.109747
C       -1.559365   -0.642868    0.027805
C       -4.305568    0.831013    0.079962
C       -1.140873    0.680183   -0.047771
C       -3.393224    1.893015   -0.012242
C       -1.998564    1.859748   -0.070749
H       -4.956009   -1.173821    0.202448
H       -5.351295    1.124048    0.112248
H       -3.836056    2.886503   -0.042699
O       -0.610266   -1.628988    0.025908
N        0.158121    1.048343   -0.119980
C        0.176090    2.421252   -0.193813
H        1.117891    2.948313   -0.266006
C       -1.280392   -2.841318    0.107755
C       -2.614112   -2.649099    0.160454
H       -3.370803   -3.418176    0.227134
H       -0.648927   -3.716165    0.115577
C       -1.096846    2.955029   -0.166027
H       -1.360299    4.002682   -0.209892
Pd       1.602896   -0.446279   -0.120887
C        3.402845    0.481231   -0.200014
C        3.927049   -0.922871   -0.243263
H        3.435293    1.011220   -1.154804
H        3.061126   -1.695296   -0.179551
H        4.544040   -1.191677    0.617966
H        4.409061   -1.191050   -1.186058
C        3.721710    1.346531    0.992883
H        3.621686    0.804566    1.938578
H        4.761030    1.700628    0.917269
H        3.083340    2.234411    1.027787

27
Pd-I-c_197, G=-683.490577 a.u.
C       -2.200107   -2.281760    0.096260
C       -3.488080   -1.878856    0.230808
C       -3.489002   -0.444718    0.220057
C       -2.188969   -0.036510    0.076575
O       -1.384127   -1.169226   -0.002372
H       -1.699614   -3.235476    0.050682
H       -4.349232   -2.525803    0.328715
H       -4.347407    0.204937    0.310353
C       -1.490568    1.215321   -0.011410
C       -1.964282    2.530273   -0.020799
N       -0.111705    1.231256   -0.116569
C       -0.834016    3.366065   -0.137447
H       -3.001029    2.834883    0.046571
C        0.281142    2.532677   -0.195494
H       -0.826169    4.447737   -0.180720
H        1.325607    2.793855   -0.300104
Pd       0.857395   -0.549687   -0.136058
C        2.807475   -0.062552   -0.197045
C        3.031595   -1.553876   -0.268070
H        3.002764    0.460874   -1.136129
H        2.033178   -2.128170   -0.202068
H        3.597233   -1.954920    0.578173
H        3.451424   -1.898512   -1.216460
C        3.334108    0.679447    1.013479
H        3.119067    0.144618    1.944946
H        4.425433    0.807853    0.942434
H        2.887749    1.675687    1.085729

33
Pd-I-s_001, G=-774.656820 a.u.
C       -3.795482   -0.073965    0.210362
C       -3.181019    1.138772    0.239825
C       -1.576144   -0.484970   -0.029041
N       -2.807907   -1.039262    0.048180
H       -4.842587   -0.323269    0.289448
H       -3.578429    2.134649    0.350235
C       -0.782650    3.103265    0.055001
C        0.522518    3.467062   -0.056916
H       -1.681717    3.693077    0.128353
H        0.969916    4.448420   -0.091783
N       -0.762413    1.720056    0.054886
N       -1.834647    0.847645    0.088616
N        1.278713    2.304193   -0.130225
C        0.495445    1.201857   -0.059316
C       -3.076760   -2.475819   -0.026083
H       -3.530753   -2.820119    0.906803
H       -3.749207   -2.686091   -0.861662
H       -2.130869   -2.993163   -0.182909
C        2.736788    2.298704   -0.257370
H        3.202318    2.510388    0.709063
H        3.049282    1.319058   -0.611720
H        3.035909    3.059241   -0.981831
Pd       0.537947   -0.839944   -0.140172
C        1.949723   -2.747380   -0.376513
C        2.543029   -1.391331   -0.150712
H        2.121030   -3.158826   -1.373337
H        2.191653   -3.477434    0.401524
H        0.778617   -2.729707   -0.309750
H        3.051186   -0.985805   -1.027588
C        3.291475   -1.172444    1.150601
H        2.714938   -1.519226    2.015669
H        4.241798   -1.726754    1.146358
H        3.533577   -0.117920    1.311814

35
Pd-I-s_002, G=-850.862391 a.u.
C       -3.139997   -1.777569    0.123873
C       -3.020107   -0.406804    0.117867
C       -0.893894   -1.343721   -0.010626
N       -1.856420   -2.308994    0.046222
H       -4.018199   -2.402629    0.173683
C       -1.858644    2.164247    0.012515
C       -0.913380    3.160158   -0.078834
H       -1.027078    4.232723   -0.106053
N       -1.088981    1.010907    0.001387
N       -1.645504   -0.225079    0.039813
N        0.335680    2.551312   -0.143568
C        0.245162    1.191580   -0.090618
C       -1.576042   -3.745455    0.027773
H       -1.927593   -4.207514    0.954011
H       -2.072782   -4.211946   -0.826862
H       -0.498490   -3.880171   -0.059860
C        1.589972    3.299331   -0.239956
H        1.857284    3.719229    0.733751
H        2.371340    2.619990   -0.575573
H        1.474798    4.106084   -0.967072
C       -3.292273    2.013716    0.098692
H       -3.909799    2.903955    0.118142
C       -3.852570    0.771790    0.152470
H       -4.927615    0.650686    0.216484
Pd       1.204090   -0.642981   -0.122789
C        3.350946   -1.672662   -0.351835
C        3.222268   -0.191733   -0.164699
H        3.691450   -1.975708   -1.344092
H        3.924281   -2.172313    0.434666
H        2.318023   -2.210984   -0.259546
H        3.453897    0.388855   -1.059536
C        3.782631    0.398140    1.114343
H        3.453308   -0.158031    1.999203
H        4.882383    0.368329    1.098277
H        3.488785    1.443456    1.245901

17
Pd-I-s_003, G=-1242.719495 a.u.
C       -2.581417    1.185095   -0.025179
H       -3.288746    2.004858   -0.066886
C       -2.960053   -0.073940    0.153128
H       -4.005284   -0.337911    0.266522
Cl      -1.899078   -1.457997    0.232816
Cl      -0.924117    1.732904   -0.219923
Pd       0.468772   -0.360630   -0.084525
C        2.732428   -1.107871   -0.248550
C        2.397753    0.336601   -0.311366
H        3.132269   -1.518101   -1.179052
H        3.322991   -1.395338    0.625043
H        1.760082   -1.748609   -0.110008
H        2.401846    0.781709   -1.309808
C        2.797411    1.261167    0.800344
H        2.660173    0.813175    1.790178
H        3.868894    1.495412    0.692202
H        2.261828    2.214042    0.750513

23
Pd-I-s_004, G=-1396.336584 a.u.
C       -3.005394    1.605912   -0.126794
C       -1.916520    0.738683   -0.058909
C       -2.107840   -0.635350    0.086696
C       -3.401175   -1.152095    0.166383
C       -4.493146   -0.288059    0.099588
C       -4.296595    1.085811   -0.046584
H       -2.840472    2.671995   -0.240866
H       -3.543421   -2.221554    0.279193
H       -5.496973   -0.695196    0.161788
H       -5.144850    1.760282   -0.099520
Cl      -0.770396   -1.790080    0.178671
Cl      -0.302668    1.483345   -0.164528
Pd       1.380847   -0.357468   -0.091825
C        3.729539   -0.738413   -0.259344
C        3.174139    0.637841   -0.289994
H        4.189609   -1.060199   -1.196638
H        4.356637   -0.951804    0.609964
H        2.868014   -1.526207   -0.139530
H        3.115465    1.102974   -1.277401
C        3.427421    1.586755    0.845316
H        3.359558    1.098677    1.823300
H        4.448831    1.988348    0.748249
H        2.748142    2.444197    0.816848

17
Pd-I-s_005, G=-521.978484 a.u.
C       -2.652038    1.045833   -0.128458
H       -3.322414    1.881677   -0.270273
C       -2.985172   -0.195131    0.185143
H       -3.987907   -0.565119    0.349364
F       -2.016765   -1.147594    0.329500
F       -1.329220    1.374015   -0.308251
Pd       0.251445   -0.357916   -0.046734
C        2.564164   -0.963024   -0.108442
C        2.108836    0.423057   -0.378582
H        3.024317   -1.460671   -0.966031
H        3.147790   -1.079145    0.807928
H        1.637419   -1.655006    0.086457
H        2.076632    0.719370   -1.431634
C        2.384499    1.535433    0.584773
H        2.331978    1.213500    1.629985
H        3.405890    1.910310    0.405978
H        1.711935    2.384437    0.420143

23
Pd-I-s_006, G=-675.602847 a.u.
C       -2.866194    1.550236   -0.203202
C       -1.797983    0.677940   -0.107059
C       -1.983638   -0.678477    0.111584
C       -3.252293   -1.214222    0.243206
C       -4.344726   -0.345846    0.149046
C       -4.154356    1.020845   -0.071636
H       -2.690295    2.606669   -0.375432
H       -3.373057   -2.278718    0.413682
H       -5.348457   -0.744945    0.249208
H       -5.009441    1.684508   -0.143185
F       -0.502417    1.151654   -0.230309
F       -0.872585   -1.486439    0.194842
Pd       1.245089   -0.386479   -0.078926
C        3.609752   -0.696215   -0.143856
C        2.990669    0.641552   -0.313260
H        4.133317   -1.066734   -1.028796
H        4.195704   -0.813909    0.770790
H        2.771596   -1.509036   -0.017891
H        2.935808    1.015843   -1.340102
C        3.122639    1.699145    0.739502
H        3.099786    1.289939    1.754822
H        4.091587    2.208440    0.609859
H        2.351169    2.469321    0.630913

25
Pd-I-s_007, G=-511.622435 a.u.
N       -0.551491    1.615130   -0.085121
C       -1.828780    1.671632    0.021646
H       -2.357939    2.626963    0.021021
C       -2.604718    0.423863    0.146136
H       -3.690550    0.487682    0.252864
N       -1.978659   -0.691877    0.122800
C        0.223650    2.844497   -0.214495
H        0.927951    2.906622    0.620246
H        0.800006    2.801821   -1.143507
H       -0.416922    3.732923   -0.218930
C       -2.710139   -1.945003    0.243532
H       -2.509226   -2.553589   -0.644460
H       -2.327441   -2.490347    1.112689
H       -3.790255   -1.793273    0.349860
Pd       0.221488   -0.367256   -0.097403
C        2.159504   -1.696659   -0.350496
C        2.262016   -0.212096   -0.290513
H        2.402305   -2.134668   -1.320802
H        2.657418   -2.219137    0.470452
H        1.043300   -2.048333   -0.203510
H        2.457458    0.273491   -1.249446
C        2.967525    0.425087    0.882240
H        2.675039   -0.024558    1.837292
H        4.054774    0.295075    0.775584
H        2.782308    1.502402    0.929108

31
Pd-I-s_008, G=-740.274471 a.u.
C        0.786751    2.405932   -0.146668
C        0.157472    3.646682   -0.140490
C       -1.232405    3.682190   -0.060023
C       -1.937060    2.482936    0.007928
C       -1.247947    1.265675   -0.001978
N        0.109190    1.248643   -0.076203
H       -1.765050    4.627883   -0.053455
H        1.865011    2.326861   -0.209971
H        0.749338    4.553354   -0.199504
H       -3.018229    2.501274    0.062595
C       -1.935902   -0.050825    0.054899
C       -3.322523   -0.180987    0.185244
N       -1.142470   -1.145452   -0.030630
C       -3.892907   -1.452040    0.221323
H       -3.959131    0.691658    0.262278
C       -1.694664   -2.366787    0.003489
C       -3.067203   -2.569616    0.126810
H       -4.967932   -1.562872    0.322531
H       -1.009699   -3.204882   -0.070874
H       -3.467938   -3.577065    0.149172
Pd       0.994454   -0.667007   -0.135406
C        3.022933   -1.854649   -0.339547
C        3.025788   -0.373241   -0.187705
H        3.340719   -2.219331   -1.318302
H        3.509304   -2.397807    0.474955
H        1.922019   -2.279162   -0.270123
H        3.261231    0.178082   -1.101477
C        3.616186    0.225930    1.068274
H        3.315293   -0.323461    1.966824
H        4.714737    0.203586    1.017342
H        3.327302    1.274689    1.195204

33
Pd-I-s_009, G=-816.495573 a.u.
C       -0.418831    3.506743   -0.156425
C       -1.762510    3.200975   -0.075387
C       -2.168654    1.848989   -0.010461
C       -1.157927    0.855326   -0.030054
C        0.519679    2.461411   -0.166592
C       -3.545677    1.452204    0.071507
C       -1.527274   -0.536586    0.022334
C       -2.896102   -0.893844    0.101531
C       -3.894943    0.136250    0.126529
C       -3.208213   -2.272139    0.149594
H       -4.246834   -2.584582    0.211275
C       -2.189873   -3.203387    0.116311
C       -0.858592   -2.755894    0.034398
H       -4.306517    2.226780    0.087903
H       -0.073508    4.533226   -0.211519
H       -2.512339    3.986873   -0.062902
H        1.581093    2.670994   -0.228223
H       -4.939221   -0.155234    0.188053
H       -2.395640   -4.267640    0.150933
H       -0.037430   -3.464990    0.004814
N       -0.533642   -1.466809   -0.011356
N        0.167035    1.178711   -0.101437
Pd       1.449391   -0.505400   -0.122205
C        3.694944   -1.209966   -0.305440
C        3.360220    0.237456   -0.196686
H        4.089214   -1.520604   -1.274999
H        4.292093   -1.602946    0.521589
H        2.720293   -1.871350   -0.217840
H        3.462593    0.800469   -1.127670
C        3.799502    0.993238    1.036376
H        3.629274    0.419017    1.953464
H        4.874966    1.216937    0.978988
H        3.281714    1.953497    1.131912

31
Pd-I-s_010, G=-665.200656 a.u.
C        3.190522    1.112101    0.191359
C        1.806239    0.678544    0.061791
C        4.197221    0.207020    0.187603
C        1.542741   -0.802389   -0.060338
C        2.680655   -1.702793   -0.062147
C        3.939535   -1.214319    0.058744
H        5.225944    0.540356    0.283375
H        4.784561   -1.896241    0.063837
N        0.300020   -1.186842   -0.158343
N        0.758850    1.445052    0.030294
H        3.412828    2.166525    0.290800
H        2.514900   -2.769167   -0.148641
C        0.812445    2.894997    0.123731
H        0.319932    3.312112   -0.761817
H        0.228070    3.203613    0.998164
H        1.816512    3.316409    0.201749
C       -0.022627   -2.607115   -0.314142
H        0.249725   -3.166747    0.588951
H       -1.092015   -2.715548   -0.479314
H        0.506283   -3.039225   -1.171056
Pd      -1.128424    0.347499   -0.115810
C       -3.431715    0.870469   -0.272927
C       -2.976780   -0.546965   -0.201129
H       -3.855224    1.169937   -1.233731
H       -4.056995    1.190604    0.564759
H       -2.518457    1.609946   -0.171412
H       -3.034930   -1.093805   -1.145516
C       -3.344518   -1.366399    1.014441
H       -3.210993   -0.805445    1.945793
H       -4.401056   -1.667491    0.958170
H       -2.756001   -2.287167    1.077603

29
Pd-I-s_011, G=-738.987165 a.u.
C       -2.991568   -0.972649    0.113076
C       -1.591902   -0.600220    0.035386
C       -3.923633    0.019974    0.109909
C       -1.216223    0.769302   -0.041067
C       -2.212578    1.816915   -0.045038
C       -3.523746    1.450380    0.028688
C       -1.410174    3.044935   -0.137793
H       -1.779003    4.060708   -0.169690
C       -0.110151    2.651474   -0.178276
H       -4.987375   -0.193761    0.165102
H       -4.321367    2.188269    0.029813
H        0.783573    3.254374   -0.249676
N        0.006254    1.222028   -0.116140
C       -1.619566   -2.773979    0.127381
H       -1.165708   -3.754806    0.148077
N       -0.774133   -1.614095    0.040753
C       -2.936414   -2.442142    0.172678
H       -3.775665   -3.120464    0.238861
Pd       1.344767   -0.459870   -0.112884
C        3.642036   -1.069772   -0.269792
C        3.206782    0.358475   -0.232322
H        4.086376   -1.382101   -1.217479
H        4.249968   -1.375516    0.585705
H        2.722059   -1.786215   -0.184936
H        3.250399    0.878518   -1.192350
C        3.581076    1.214188    0.951988
H        3.438123    0.691501    1.903669
H        4.643797    1.491301    0.882418
H        3.007067    2.145400    0.971916

31
Pd-I-s_012, G=-777.955104 a.u.
C       -3.945615   -0.731101    0.141904
C       -2.687317   -1.338743    0.111121
C       -1.412950   -0.661112    0.022193
C       -4.273323    0.631564    0.094766
C       -1.145257    0.711286   -0.049515
C       -3.448923    1.759796    0.004661
C       -2.052795    1.830331   -0.061670
H       -4.794589   -1.410579    0.211432
H       -5.339158    0.846379    0.133577
H       -3.969148    2.716889   -0.016816
C        0.094022    2.516529   -0.191896
H        1.010936    3.087575   -0.263884
C       -1.204725    2.982081   -0.155108
H       -1.523782    4.015324   -0.191361
N        0.136908    1.143118   -0.126329
C       -2.345269   -2.727496    0.155341
H       -3.033999   -3.559348    0.223281
C       -0.965988   -2.792311    0.092877
H       -0.340988   -3.677603    0.101296
N       -0.391093   -1.545327    0.011537
Pd       1.496501   -0.424341   -0.117191
C        3.811541   -0.925839   -0.234935
C        3.315521    0.488629   -0.217728
H        4.283023   -1.235225   -1.170938
H        4.430128   -1.198428    0.625234
H        2.922514   -1.684169   -0.144504
H        3.403789    1.002961   -1.177949
C        3.684265    1.363321    0.963451
H        3.541374    0.840225    1.915891
H        4.738251    1.678287    0.910283
H        3.072770    2.271267    0.985999

33
Pd-I-s_013, G=-704.086197 a.u.
C        4.146245    0.831239    0.051259
C        2.858083    1.344815    0.010475
C        1.571847    0.726786    0.024381
C        4.587342   -0.491406    0.134491
C        1.351587   -0.747532   -0.062516
C        3.766054   -1.613775    0.153363
C        2.379559   -1.719437    0.061902
H        4.930960    1.586822    0.026588
H        5.660208   -0.656356    0.189284
H        4.279501   -2.570627    0.242828
N        0.078277   -1.119584   -0.244340
N        0.456677    1.446454    0.075631
C        0.520018    2.893849    0.178249
H        1.103135    3.224507    1.051248
H        0.965667    3.359214   -0.715361
H       -0.493865    3.286173    0.285152
H        2.824280    2.427000   -0.043602
H        2.023931   -2.742261    0.097901
C       -0.257084   -2.522260   -0.422723
H        0.350660   -2.983822   -1.214663
H       -0.110275   -3.108077    0.498634
H       -1.304214   -2.605425   -0.710897
Pd      -1.339612    0.343070   -0.101562
C       -3.658599    0.848516   -0.176129
C       -3.175514   -0.571767   -0.215012
H       -4.119956    1.203196   -1.101320
H       -4.284645    1.092076    0.688108
H       -2.767031    1.595242   -0.040681
H       -3.299189   -1.050453   -1.190677
C       -3.566957   -1.475065    0.939410
H       -3.404863   -0.986394    1.907360
H       -4.629461   -1.762102    0.886053
H       -2.982852   -2.401771    0.933972

33
Pd-I-s_014, G=-591.357624 a.u.
C       -1.636644    1.723985   -0.074476
H       -2.065974    2.723699   -0.138624
C       -2.415951    0.652428    0.025943
H       -3.501346    0.762731    0.042649
N       -0.182807    1.665588   -0.085098
N       -1.898519   -0.693435    0.121640
C        0.323230    2.352373   -1.311741
H       -0.006825    3.399994   -1.327166
H        1.414243    2.322504   -1.312129
H       -0.056018    1.840911   -2.197500
C       -2.460474   -1.517874   -0.984813
H       -2.067424   -2.534289   -0.905440
H       -3.557625   -1.556640   -0.930296
H       -2.164416   -1.090669   -1.944906
C        0.326916    2.376460    1.126652
H        1.417229    2.356779    1.121615
H       -0.012836    3.420926    1.126442
H       -0.042297    1.877197    2.023432
C       -2.286433   -1.284131    1.433794
H       -3.379459   -1.319962    1.543537
H       -1.891549   -2.301072    1.495290
H       -1.864937   -0.685031    2.243094
Pd       0.344970   -0.445298   -0.083904
C        2.116019   -1.986621   -0.327443
C        2.389900   -0.520988   -0.337772
H        2.289634   -2.493106   -1.279531
H        2.569904   -2.526655    0.507617
H        0.970390   -2.204246   -0.152757
H        2.604824   -0.108859   -1.326947
C        3.242336    0.063405    0.763669
H        2.927078   -0.274246    1.757257
H        4.290269   -0.243337    0.629637
H        3.234392    1.157795    0.745651

39
Pd-I-s_015, G=-744.962917 a.u.
C        3.163833    0.992277    0.017093
C        1.834687    0.548882    0.035746
C        1.570357   -0.825960   -0.044436
C        2.637961   -1.728369   -0.140234
C        3.954277   -1.276381   -0.166929
C        4.219191    0.091074   -0.087241
H        3.377891    2.054059    0.083819
H        2.447286   -2.794907   -0.193324
H        4.767058   -1.991268   -0.246704
H        5.241387    0.455633   -0.104316
C       -0.027078   -2.058731    1.304175
H       -1.063487   -2.392927    1.363995
H        0.635980   -2.929568    1.373398
H        0.184898   -1.383900    2.134887
C        0.751813    2.172697    1.486953
H       -0.112446    2.837156    1.565050
H        0.692467    1.414759    2.270547
H        1.665867    2.762780    1.632564
N        0.184606   -1.336944    0.011340
N        0.735522    1.511169    0.151672
C        0.796721    2.539271   -0.925392
H       -0.080289    3.186265   -0.843864
H        1.694907    3.164010   -0.846002
H        0.791379    2.045679   -1.899202
C       -0.099053   -2.258839   -1.130748
H        0.527706   -3.156484   -1.084799
H       -1.145352   -2.563621   -1.083534
H        0.086898   -1.737178   -2.070648
Pd      -1.166944    0.350086   -0.098264
C       -3.409705    1.015409   -0.428413
C       -3.050777   -0.432466   -0.410007
H       -3.750792    1.391977   -1.395548
H       -4.071082    1.329364    0.383393
H       -2.463311    1.690114   -0.237413
H       -3.042588   -0.904695   -1.395798
C       -3.632408   -1.307679    0.675588
H       -3.524779   -0.862407    1.671098
H       -4.707103   -1.463843    0.500134
H       -3.172907   -2.301644    0.684395

17
Pd-I-s_016, G=-472.769119 a.u.
C       -2.887629   -0.244023    0.204632
H       -3.958950   -0.450103    0.339224
C       -2.424142    1.171520   -0.156228
H       -3.154734    1.983539   -0.274828
O       -2.040984   -1.109777    0.333904
O       -1.228002    1.373994   -0.307136
Pd       0.156048   -0.346892   -0.041319
C        2.428697   -1.020928   -0.108425
C        2.033226    0.382646   -0.385347
H        2.853770   -1.550209   -0.964615
H        3.016852   -1.157259    0.802239
H        1.475578   -1.677220    0.111819
H        2.019836    0.672619   -1.439687
C        2.386131    1.489008    0.565489
H        2.315310    1.182179    1.614106
H        3.427053    1.798342    0.380682
H        1.761281    2.372068    0.396856

23
Pd-I-s_017, G=-626.370707 a.u.
C       -2.743226    1.620443   -0.204820
C       -1.603237    0.735244   -0.120336
C       -1.846855   -0.774514    0.119357
C       -3.215508   -1.242560    0.245416
C       -4.221844   -0.340558    0.151512
C       -3.984865    1.089255   -0.073309
H       -2.567979    2.677830   -0.372160
H       -3.382235   -2.301562    0.411864
H       -5.253230   -0.668041    0.243619
H       -4.855365    1.736054   -0.134912
O       -0.427046    1.115976   -0.229554
O       -0.853703   -1.503234    0.192095
Pd       1.137907   -0.389237   -0.075185
C        3.478362   -0.723056   -0.148306
C        2.886158    0.628835   -0.318166
H        3.981021   -1.115678   -1.035204
H        4.075502   -0.848824    0.758030
H        2.628103   -1.525671    0.004831
H        2.852589    1.003206   -1.344851
C        3.080459    1.691891    0.726944
H        3.041233    1.290597    1.744969
H        4.069097    2.156813    0.590933
H        2.336881    2.488351    0.621334

25
Pd-I-s_018, G=-665.301589 a.u.
C       -4.083516   -0.934441    0.215585
C       -2.790193   -1.436095    0.226248
C       -1.528732   -0.796891    0.086138
C       -4.535956    0.380368    0.060756
C       -1.334713    0.662531   -0.111832
C       -3.745087    1.511555   -0.122432
C       -2.358202    1.629550   -0.196599
H       -4.862275   -1.683994    0.348460
H       -5.611882    0.532990    0.086256
H       -4.284808    2.451792   -0.224244
H       -2.686588   -2.510001    0.363976
H       -1.965952    2.632958   -0.346071
O       -0.475756   -1.520953    0.133052
O       -0.115357    1.082357   -0.216097
Pd       1.337985   -0.376319   -0.091759
C        3.668972   -0.714461   -0.127224
C        3.074854    0.647115   -0.291311
H        4.196689   -1.097076   -1.004370
H        4.261784   -0.847593    0.781906
H        2.822827   -1.521402    0.010310
H        3.120073    1.042428   -1.309404
C        3.311060    1.698399    0.769736
H        3.237792    1.280919    1.780357
H        4.309722    2.150211    0.664916
H        2.573285    2.502451    0.678802

25
Pd-I-s_019, G=-552.515736 a.u.
C       -2.598899    0.293265    0.407176
H       -3.646074    0.184625    0.669149
C       -2.008979    1.483258    0.314239
H       -2.529210    2.416869    0.496207
O       -1.876243   -0.869193    0.251716
C       -0.264980    2.766573   -0.693288
H       -0.652013    3.655267   -0.186156
H        0.823792    2.792973   -0.699922
H       -0.656228    2.705944   -1.712642
C       -2.641905   -2.033817   -0.134087
H       -3.467051   -2.176711    0.569988
H       -3.023281   -1.915306   -1.152419
H       -1.960175   -2.881621   -0.078764
O       -0.646227    1.589156    0.060207
Pd       0.342778   -0.387769   -0.072470
C        2.403729   -1.513639   -0.318264
C        2.343976   -0.031721   -0.259410
H        2.720471   -1.922917   -1.279987
H        2.916695   -1.984160    0.524029
H        1.315912   -1.966234   -0.221094
H        2.470590    0.479397   -1.217711
C        2.910772    0.702294    0.925628
H        2.701982    0.190767    1.870982
H        4.004211    0.774263    0.820788
H        2.530080    1.727228    0.983837

27
Pd-I-s_020, G=-703.728264 a.u.
C       -2.193662   -0.238595    0.082328
C       -3.418750   -0.821140    0.239743
C       -3.211004   -2.238249    0.240253
C       -1.880478   -2.447019    0.086401
O       -1.228834   -1.230562   -0.015068
H       -4.362474   -0.305154    0.344620
H       -3.968665   -3.001879    0.344050
H       -1.250768   -3.320197    0.027225
C       -1.731528    1.119886   -0.006579
C       -2.343811    2.339357   -0.014675
O       -0.355740    1.308168   -0.113307
C       -1.315305    3.329969   -0.132518
H       -3.407775    2.516724    0.050747
C       -0.131314    2.675764   -0.191832
H       -1.453124    4.401224   -0.172629
H        0.898656    2.975864   -0.292935
Pd       0.968311   -0.499832   -0.140956
C        3.178062   -1.328688   -0.286814
C        2.912238    0.127421   -0.193507
H        3.591033   -1.658986   -1.242336
H        3.710783   -1.751106    0.568717
H        2.159701   -1.926885   -0.252550
H        3.008606    0.685183   -1.129041
C        3.294933    0.891550    1.043066
H        3.116601    0.319927    1.959747
H        4.369775    1.127362    1.002432
H        2.765673    1.847810    1.107750

29
Pd-I-s_021, G=-779.941448 a.u.
C       -1.501683   -2.784906    0.124312
C       -2.818425   -2.480109    0.180558
C       -2.935516   -1.035287    0.120923
C       -1.615756   -0.592722    0.030742
C       -3.981584   -0.080599    0.131363
C       -1.328526    0.748482   -0.046996
C       -2.340787    1.705666   -0.039861
C       -3.687581    1.277354    0.051584
C       -1.636744    2.970963   -0.140380
H       -2.073418    3.960005   -0.168086
C       -0.313243    2.704039   -0.198585
H       -5.014371   -0.405749    0.200748
H       -0.947009   -3.709676    0.136554
H       -3.623314   -3.198234    0.255797
H       -4.491359    2.006049    0.058755
H        0.572185    3.313223   -0.282715
O       -0.717293   -1.625856    0.029799
O       -0.079809    1.316573   -0.141167
Pd       1.431482   -0.428776   -0.125979
C        3.750752   -0.975706   -0.261871
C        3.278911    0.432257   -0.204983
H        4.217478   -1.259266   -1.208032
H        4.337965   -1.291248    0.604203
H        2.833572   -1.705868   -0.219585
H        3.288242    0.973065   -1.155578
C        3.547646    1.276550    1.007291
H        3.443263    0.714312    1.941186
H        4.583270    1.649041    0.959855
H        2.897341    2.156408    1.038284

31
Pd-I-s_022, G=-706.128049 a.u.
C        2.689278   -1.664417    0.049721
C        1.638714   -0.765990   -0.102394
C        1.866467    0.616909    0.019560
C        3.149268    1.084566    0.289206
C        4.204819    0.178501    0.435996
C        3.976890   -1.187404    0.317793
H        2.522595   -2.731232   -0.035478
H        3.339184    2.146402    0.386928
H        5.200942    0.554020    0.645376
H        4.791322   -1.894602    0.434090
O        0.327423   -1.165353   -0.377630
O        0.762081    1.443147   -0.138995
C        0.971305    2.868387   -0.139198
H       -0.000076    3.312352   -0.353156
H        1.327990    3.202590    0.839537
H        1.684362    3.142814   -0.921568
C        0.106537   -2.537687   -0.761940
H       -0.932992   -2.599929   -1.079170
H        0.764630   -2.797442   -1.595344
H        0.280814   -3.204290    0.087529
Pd      -1.236172    0.362830   -0.115844
C       -3.539762    0.836371    0.038805
C       -3.054243   -0.563516   -0.038872
H       -4.104678    1.176746   -0.831589
H       -4.025988    1.100605    0.980987
H       -2.622247    1.583666    0.026886
H       -3.184747   -1.049596   -1.009798
C       -3.197340   -1.478521    1.147410
H       -2.983234   -0.969974    2.093232
H       -4.231925   -1.851241    1.197515
H       -2.549648   -2.356625    1.059323

27
Pd-I-s_023, G=-1160.973692 a.u.
C       -3.186540    1.817634    0.051607
C       -1.819070    1.305295   -0.005149
C       -2.406477   -0.087775    0.075111
C       -3.722929    0.549987    0.125180
H       -4.733662    0.165230    0.193321
H       -3.608769    2.815251    0.038929
P       -1.448778   -1.461971    0.067287
P       -0.171161    1.572068   -0.109328
C       -2.477265   -2.994837    0.170894
H       -2.297605   -3.616974   -0.711563
H       -2.192330   -3.567922    1.058787
H       -3.540693   -2.748743    0.227327
C        0.276195    3.358869   -0.196627
H        0.921225    3.624056    0.646534
H        0.813959    3.562077   -1.127636
H       -0.628321    3.972032   -0.162179
Pd       0.873439   -0.513159   -0.103590
C        3.102977   -1.431966   -0.350863
C        2.879978    0.043371   -0.237666
H        3.465997   -1.749317   -1.331145
H        3.713906   -1.841998    0.458603
H        2.118524   -2.032361   -0.238514
H        2.987922    0.594536   -1.172920
C        3.415394    0.761721    0.976769
H        3.149025    0.253821    1.910039
H        4.514472    0.794544    0.923842
H        3.063679    1.795831    1.026807

33
Pd-I-s_024, G=-1164.652411 a.u.
C       -1.268629    2.201118   -0.009234
H       -1.442745    3.278229   -0.024409
C       -2.296473    1.344627    0.064100
H       -3.319300    1.721910    0.108744
P        0.470820    1.625732   -0.072411
P       -2.031325   -0.472029    0.092559
C       -3.122688   -1.087957   -1.264319
H       -3.117339   -2.182700   -1.259499
H       -4.153350   -0.740207   -1.137242
H       -2.744019   -0.745340   -2.231333
C       -2.909947   -1.014998    1.624096
H       -3.949622   -0.671069    1.632036
H       -2.900223   -2.108597    1.673598
H       -2.395170   -0.625324    2.506671
C        1.183316    2.472621   -1.544570
H        1.037503    3.556359   -1.480241
H        2.255850    2.262569   -1.600305
H        0.707376    2.098237   -2.454788
C        1.265107    2.465523    1.361991
H        2.341440    2.271473    1.353182
H        1.101005    3.547484    1.314313
H        0.848932    2.078899    2.296007
Pd       0.383278   -0.674654   -0.092576
C        1.901962   -2.528194   -0.410460
C        2.423110   -1.125237   -0.306835
H        2.027625   -2.977003   -1.398640
H        2.273727   -3.190893    0.376628
H        0.751839   -2.594624   -0.252269
H        2.765481   -0.707213   -1.254785
C        3.320504   -0.793976    0.865990
H        2.879418   -1.094707    1.823087
H        4.279424   -1.324526    0.767901
H        3.551354    0.274404    0.913070

39
Pd-I-s_025, G=-1318.262623 a.u.
C       -3.411102    0.761218   -0.055026
C       -2.053746    0.406206   -0.030657
C       -1.701625   -0.958570    0.038024
C       -2.711388   -1.932899    0.081351
C       -4.055308   -1.564447    0.058786
C       -4.405847   -0.214204   -0.010064
H       -3.700796    1.807175   -0.108535
H       -2.455732   -2.987800    0.133302
H       -4.826179   -2.328239    0.094464
H       -5.451499    0.077813   -0.028421
C        0.258101   -2.555401   -1.423114
H        1.271796   -2.964523   -1.452621
H       -0.457803   -3.383114   -1.388504
H        0.089352   -1.976027   -2.334746
C       -1.078147    2.656960   -1.623199
H       -0.378530    3.496866   -1.683191
H       -0.931488    2.022119   -2.501485
H       -2.100523    3.048419   -1.632852
C       -1.159896    2.870222    1.266834
H       -0.455328    3.707894    1.246438
H       -2.175805    3.263479    1.158686
H       -1.073013    2.368828    2.234869
C        0.258175   -2.598210    1.488045
H       -0.442310   -3.437508    1.429925
H        1.279240   -2.991291    1.504562
H        0.081217   -2.047974    2.416035
P        0.071087   -1.463679    0.049256
P       -0.730712    1.690615   -0.087914
Pd       1.334408    0.452156    0.088945
C        3.644427    1.079943    0.427281
C        3.255484   -0.365961    0.322551
H        4.000139    1.374390    1.417573
H        4.338068    1.403351   -0.354511
H        2.747530    1.801778    0.262329
H        3.284059   -0.901397    1.273062
C        3.816365   -1.159438   -0.838377
H        3.645825   -0.662758   -1.800359
H        4.903666   -1.282688   -0.723236
H        3.386777   -2.164550   -0.888988

17
Pd-I-s_026, G=-1118.724245 a.u.
C       -2.361320    1.298027   -0.065799
C       -2.862938   -0.052835    0.119340
S       -0.774492    1.717334   -0.212724
S       -1.931291   -1.401420    0.240618
H       -3.096539    2.101944   -0.110870
H       -3.945539   -0.163516    0.184756
Pd       0.351533   -0.356705   -0.056775
C        2.615155   -1.171300   -0.299275
C        2.310263    0.289166   -0.337513
H        2.975175   -1.574474   -1.248979
H        3.251041   -1.467188    0.539777
H        1.658793   -1.808223   -0.113838
H        2.325320    0.742164   -1.331250
C        2.808873    1.182236    0.767985
H        2.651347    0.748289    1.761334
H        3.893320    1.328864    0.644643
H        2.348872    2.174175    0.731338

23
Pd-I-s_027, G=-1272.325213 a.u.
C       -1.992326   -0.686245    0.074821
C       -1.752072    0.780970   -0.058164
C       -2.884257    1.656822   -0.110371
C       -4.152790    1.153125   -0.055791
C       -4.390818   -0.263390    0.057563
C       -3.353940   -1.146900    0.117796
H       -2.709261    2.723658   -0.200464
H       -5.003036    1.826837   -0.101051
H       -5.414252   -0.623268    0.096542
H       -3.528267   -2.213826    0.205965
S       -0.751196   -1.802771    0.195246
S       -0.212800    1.454092   -0.151870
Pd       1.260398   -0.370255   -0.053244
C        3.632986   -0.743491   -0.333854
C        3.057570    0.635401   -0.337591
H        4.048480   -1.054586   -1.295349
H        4.328119   -0.928851    0.489865
H        2.817949   -1.553074   -0.147786
H        2.984494    1.104817   -1.320857
C        3.400355    1.583343    0.783698
H        3.338994    1.106106    1.767849
H        4.435549    1.935482    0.654959
H        2.758603    2.469449    0.776913

25
Pd-I-s_028, G=-1311.261385 a.u.
C       -4.328474   -0.884627    0.184227
C       -3.024843   -1.368370    0.179868
C       -1.760908   -0.735736    0.065813
C       -4.785950    0.430028    0.073296
C       -1.572118    0.706429   -0.080245
C       -3.994509    1.564524   -0.068670
C       -2.603745    1.665478   -0.133111
H       -5.096797   -1.647901    0.289935
H       -5.862477    0.579961    0.101076
H       -4.523889    2.512402   -0.140493
H       -2.948285   -2.447998    0.283353
H       -2.237520    2.683723   -0.247105
S       -0.416861   -1.818140    0.112764
S        0.019299    1.402572   -0.208567
Pd       1.493912   -0.362579   -0.093073
C        3.887136   -0.689006   -0.194690
C        3.272287    0.681234   -0.256911
H        4.390353   -0.997920   -1.114987
H        4.535596   -0.843074    0.673623
H        3.084478   -1.514535   -0.056676
H        3.311583    1.141075   -1.246757
C        3.578122    1.652031    0.864453
H        3.457193    1.185281    1.848939
H        4.613795    2.022526    0.797141
H        2.915029    2.522279    0.821976

25
Pd-I-s_029, G=-1198.511237 a.u.
C        1.926445    1.722680   -0.322053
C        2.630744    0.589885   -0.397616
S        0.141384    1.808451   -0.324367
S        1.920435   -1.035418   -0.538921
C       -0.145529    2.773471    1.215961
H        0.326544    3.752500    1.102909
H       -1.225766    2.904970    1.308063
H        0.251462    2.249111    2.085371
C        2.803604   -1.922589    0.808075
H        2.570025   -1.490845    1.781889
H        2.468206   -2.961150    0.763215
H        3.877996   -1.885229    0.613762
H        2.423117    2.690312   -0.331729
H        3.716571    0.628193   -0.454592
Pd      -0.466480   -0.473847   -0.000052
C       -2.430796   -1.759555    0.485630
C       -2.507324   -0.279030    0.324126
H       -2.639866   -2.112967    1.497907
H       -2.995080   -2.317537   -0.266591
H       -1.344295   -2.152969    0.309702
H       -2.623244    0.279332    1.255551
C       -3.261357    0.294936   -0.849081
H       -3.020098   -0.216711   -1.787081
H       -4.342708    0.178012   -0.680022
H       -3.068589    1.364629   -0.973589

31
Pd-I-s_030, G=-1352.121893 a.u.
C       -1.758345    0.820149   -0.204040
C       -2.014200   -0.562298   -0.165553
C       -3.330789   -1.018068   -0.309248
C       -4.380983   -0.113337   -0.465428
C       -4.122181    1.257061   -0.508380
C       -2.812545    1.722373   -0.390514
H       -3.529124   -2.085699   -0.312161
H       -5.395851   -0.482589   -0.574964
H       -4.932911    1.964539   -0.651070
H       -2.605863    2.786905   -0.450847
S       -0.100803    1.528401   -0.063689
S       -0.712107   -1.801037   -0.020551
C       -0.071233    2.010503    1.714088
H       -0.262248    1.150498    2.356733
H        0.920157    2.420795    1.917566
H       -0.826521    2.783024    1.873790
C       -0.874308   -2.319909    1.738134
H       -1.870210   -2.737842    1.897921
H       -0.125122   -3.098582    1.900940
H       -0.697561   -1.484316    2.416901
Pd       1.316172   -0.365764   -0.239865
C        3.611824   -0.840808   -0.729192
C        3.132840    0.567387   -0.609371
H        3.930147   -1.122431   -1.735787
H        4.350289   -1.125523    0.025127
H        2.751753   -1.607381   -0.530902
H        3.002823    1.091496   -1.558304
C        3.666329    1.433162    0.504869
H        3.654034    0.921120    1.473631
H        4.711601    1.704595    0.293003
H        3.108787    2.371423    0.587882

17
Pd-I-t_031, G=-882.349572 a.u.
C       -2.935818    0.351983    0.078170
H       -4.010228    0.263141    0.173871
C       -2.336646    1.508623   -0.158815
H       -2.829947    2.464460   -0.281031
F       -0.976763    1.610994   -0.278217
Cl      -2.073131   -1.159050    0.263397
Pd       0.397208   -0.316391   -0.082515
C        2.675794   -1.039600   -0.163097
C        2.312297    0.383506   -0.340453
H        3.107361   -1.511021   -1.049611
H        3.238561   -1.257132    0.747914
H        1.699411   -1.682250   -0.016472
H        2.308606    0.753749   -1.370086
C        2.625434    1.407597    0.705604
H        2.538146    1.012825    1.723212
H        3.666731    1.743908    0.570441
H        1.997507    2.298576    0.595200

17
Pd-I-t_032, G=-820.585682 a.u.
C       -2.769922    0.325376    0.120315
H       -3.852269    0.299480    0.237005
C       -2.242949    1.522586   -0.124171
H       -2.717077    2.487552   -0.229423
F       -0.849212    1.655515   -0.290231
S       -1.929961   -1.209935    0.276909
Pd       0.278778   -0.292585   -0.091434
C        2.467410   -1.101782   -0.180019
C        2.264247    0.338302   -0.351704
H        2.807080   -1.645896   -1.063056
H        2.999612   -1.402655    0.725535
H        1.389106   -1.663797    0.011525
H        2.329343    0.713154   -1.375149
C        2.676348    1.315590    0.718553
H        2.514151    0.908722    1.723168
H        3.744096    1.569557    0.630000
H        2.113675    2.251715    0.630045

21
Pd-I-t_033, G=-860.244272 a.u.
C       -2.589803    0.897028   -0.089030
H       -3.670281    0.999248   -0.045162
C       -1.841897    1.990829   -0.020119
H       -2.185041    3.013141    0.079895
F       -0.470733    1.936713   -0.077437
S       -1.945156   -0.739130   -0.373666
C       -2.526624   -1.618633    1.135669
H       -2.188389   -2.652594    1.035685
H       -2.111226   -1.168387    2.037581
H       -3.618342   -1.597921    1.157911
Pd       0.504518   -0.220319   -0.218874
C        2.654119   -1.237638   -0.312776
C        2.535412    0.219553   -0.152134
H        3.074454   -1.565688   -1.266039
H        3.078953   -1.766033    0.544105
H        1.561906   -1.720901   -0.372934
H        2.690846    0.819350   -1.053201
C        2.866148    0.900232    1.141102
H        2.618479    0.286984    2.013964
H        3.948815    1.102410    1.176362
H        2.366973    1.872495    1.219377

21
Pd-I-t_034, G=-492.198137 a.u.
C       -2.598056    0.616604    0.081426
H       -3.685075    0.682609    0.171519
C       -1.801131    1.861229   -0.111003
H       -2.320506    2.827882   -0.153710
N       -1.953114   -0.487734    0.133116
O       -0.577746    1.821103   -0.221356
C       -2.670044   -1.741151    0.318949
H       -2.441011   -2.395935   -0.528754
H       -2.283929   -2.226593    1.221701
H       -3.753255   -1.602530    0.402498
Pd       0.268938   -0.210568   -0.103997
C        2.324275   -1.378109   -0.199555
C        2.287272    0.096330   -0.320801
H        2.635278   -1.908210   -1.102395
H        2.820563   -1.754294    0.698250
H        1.221733   -1.801687   -0.057828
H        2.400799    0.491439   -1.333653
C        2.842092    0.976851    0.764302
H        2.643013    0.582051    1.766289
H        3.934363    1.052183    0.649243
H        2.444193    1.994013    0.689815

25
Pd-I-t_035, G=-798.222236 a.u.
C       -2.408565    1.088070    0.263113
H       -3.392906    1.475538    0.512165
C       -1.327949    2.045628    0.088936
H       -1.581018    3.109477    0.093397
N       -0.095591    1.697095   -0.087838
C       -3.547136   -1.555163    0.324751
H       -3.746529   -2.192657   -0.542966
H       -3.354482   -2.208891    1.183150
H       -4.420844   -0.931575    0.530909
C        0.903943    2.733130   -0.332224
H        1.690549    2.669334    0.424811
H        1.360121    2.567710   -1.313810
H        0.462565    3.735682   -0.306571
P       -2.054004   -0.531205    0.000144
Pd       0.380858   -0.397223   -0.185829
C        2.248109   -1.847245   -0.394355
C        2.467326   -0.404951   -0.118378
H        2.549179   -2.173026   -1.392011
H        2.617156   -2.516534    0.387630
H        1.097055   -2.116273   -0.389123
H        2.805396    0.187918   -0.970193
C        3.038556    0.009108    1.213753
H        2.595502   -0.548169    2.045973
H        4.121314   -0.188445    1.223660
H        2.910956    1.079124    1.400266

21
Pd-I-t_036, G=-815.176432 a.u.
C       -2.155080    1.568305   -0.006864
H       -2.873419    2.387447   -0.001147
C       -2.671758    0.207062    0.131460
H       -3.752268    0.074736    0.229545
N       -1.864315   -0.793387    0.136358
C       -2.394800   -2.140991    0.274009
H       -2.086127   -2.725663   -0.600109
H       -1.937855   -2.604822    1.155585
H       -3.486065   -2.161903    0.367254
S       -0.559520    1.922713   -0.170071
Pd       0.311049   -0.280536   -0.092934
C        2.423319   -1.432173   -0.292496
C        2.329266    0.060935   -0.309231
H        2.754053   -1.869199   -1.237775
H        2.984489   -1.830666    0.557151
H        1.378111   -1.920102   -0.149541
H        2.454760    0.517287   -1.293996
C        2.947199    0.848496    0.819556
H        2.698735    0.433594    1.802600
H        4.043242    0.823976    0.721684
H        2.647723    1.900455    0.791759

21
Pd-I-t_037, G=-877.360719 a.u.
C        2.385127   -1.411478    0.055356
H        3.094215   -2.213939   -0.060984
C        2.605644   -0.072371    0.111860
H        3.659448    0.213327    0.213553
N        1.690691    0.909034    0.043119
C        2.128611    2.260906    0.332678
H        1.604227    2.980694   -0.308749
H        1.940413    2.556779    1.378792
H        3.207890    2.385577    0.149696
Cl       0.677643   -1.954644   -0.120157
Pd      -0.317540    0.275908   -0.114949
C       -2.405041    1.374095   -0.250599
C       -2.346776   -0.106872   -0.324304
H       -2.710129    1.876244   -1.171435
H       -2.936396    1.772174    0.618571
H       -1.316186    1.829018   -0.084401
H       -2.509980   -0.525466   -1.319919
C       -2.944338   -0.924270    0.798367
H       -2.662091   -0.527968    1.781106
H       -4.044553   -0.925726    0.746049
H       -2.614149   -1.966827    0.746044

21
Pd-I-t_038, G=-516.998864 a.u.
C       -2.061405    1.673671    0.122911
H       -2.724914    2.508872   -0.061934
C       -2.267830    0.419016   -0.315023
H       -3.174874    0.286370   -0.910565
N       -1.508234   -0.708127   -0.081518
C       -1.917489   -1.863234   -0.879607
H       -1.392473   -2.757957   -0.538586
H       -2.997666   -2.043470   -0.762671
H       -1.715883   -1.735543   -1.955995
F       -0.972805    2.021119    0.867890
Pd       0.397354   -0.542103    0.459112
C        2.732287   -0.009607    0.235897
C        1.746870    0.107772   -0.906397
H        3.542004   -0.720395    0.043883
H        3.134190    0.954331    0.561884
H        2.246817   -0.435078    1.183949
H        1.871512   -0.658332   -1.675444
C        1.453718    1.475299   -1.479576
H        1.281892    2.218073   -0.694847
H        2.289025    1.824290   -2.108615
H        0.558074    1.444906   -2.109812

29
Pd-I-t_039, G=-551.672737 a.u.
C       -1.426832    1.903517   -0.010921
H       -1.744576    2.950444    0.024327
C       -2.363658    0.937209    0.153486
H       -3.426809    1.140853    0.259127
N       -0.113954    1.669355   -0.260876
N       -1.944872   -0.458129    0.133521
C        0.830122    2.753452   -0.122584
H        1.672075    2.618956   -0.811784
H        0.350246    3.713512   -0.371348
H        1.247476    2.852624    0.894991
C       -2.577949   -1.180760   -0.991021
H       -2.238979   -2.223196   -1.007992
H       -3.676239   -1.171133   -0.899204
H       -2.298456   -0.694542   -1.927441
C       -2.278959   -1.125685    1.410905
H       -3.366337   -1.111465    1.590377
H       -1.943650   -2.168973    1.392137
H       -1.781340   -0.599554    2.227789
Pd       0.308522   -0.311882   -0.123440
C        2.101338   -1.911529   -0.298415
C        2.334888   -0.418553   -0.306051
H        2.324775   -2.407389   -1.247234
H        2.591567   -2.433582    0.530050
H        0.986683   -2.163077   -0.128345
H        2.637284   -0.032002   -1.283071
C        3.166920    0.154984    0.825574
H        2.835848   -0.217664    1.802167
H        4.230989   -0.109119    0.713249
H        3.103984    1.247490    0.846118

25
Pd-I-t_040, G=-532.237686 a.u.
C       -2.009015    1.502220    0.346428
H       -2.544083    2.428552    0.506893
C       -2.521805    0.252873    0.249107
H       -3.595551    0.137502    0.429923
N       -1.794263   -0.844099   -0.078748
C       -2.402531   -2.136619    0.153717
H       -1.958781   -2.889685   -0.508567
H       -2.282260   -2.500412    1.191205
H       -3.485433   -2.115820   -0.055034
O       -0.592530    1.640577    0.229587
C       -0.204905    2.726801   -0.622194
H       -0.612488    3.661573   -0.216854
H        0.885608    2.775221   -0.615406
H       -0.576793    2.578491   -1.642282
Pd       0.244358   -0.359328   -0.107404
C        2.265069   -1.537931   -0.303693
C        2.299101   -0.056679   -0.263266
H        2.566649   -1.990689   -1.251185
H        2.737868   -2.038891    0.545970
H        1.138256   -1.944151   -0.212355
H        2.523018    0.422169   -1.220148
C        2.912984    0.636177    0.932819
H        2.613966    0.156786    1.872651
H        4.013713    0.625063    0.890284
H        2.602563    1.686415    0.982513

29
Pd-I-t_041, G=-838.329189 a.u.
C        2.582170   -0.546775   -0.172126
H        3.603173   -0.939085   -0.270506
C        2.423798    0.833040   -0.090244
H        3.276892    1.502354   -0.133545
N        1.592811   -1.432560   -0.142628
C        1.898744   -2.844150   -0.230445
H        1.407305   -3.309352   -1.098537
H        2.981258   -3.021605   -0.330316
H        1.557387   -3.388100    0.663785
C        0.372448    2.599130   -1.295464
H       -0.637655    3.005582   -1.180731
H        1.090857    3.427677   -1.281921
H        0.443111    2.087738   -2.258839
C        0.554113    2.453509    1.564263
H        1.243216    3.306190    1.534672
H       -0.472778    2.828585    1.631870
H        0.772563    1.853956    2.451621
P        0.768495    1.399057    0.057387
Pd      -0.367605   -0.575407    0.072059
C       -2.651639   -1.483797    0.403707
C       -2.332020   -0.000071    0.311615
H       -2.999918   -1.797961    1.392179
H       -3.354696   -1.823413   -0.365298
H       -1.733689   -2.136580    0.222126
H       -2.468637    0.514670    1.266937
C       -3.001872    0.748592   -0.829813
H       -2.790958    0.283862   -1.800729
H       -4.097268    0.770829   -0.708464
H       -2.661897    1.788594   -0.880383

25
Pd-I-t_042, G=-855.257164 a.u.
C        2.318752    1.079498   -0.556788
H        3.063419    1.763938   -0.942422
C        2.545329   -0.272268   -0.391576
H        3.574894   -0.621466   -0.542957
N        1.623192   -1.183389   -0.088664
C        2.032902   -2.554345    0.130062
H        1.906506   -2.859097    1.181045
H        1.437462   -3.248090   -0.481239
H        3.091772   -2.709616   -0.130486
S        0.680806    1.683098   -0.373098
C        0.650696    2.469747    1.307111
H        1.275759    3.366123    1.272420
H       -0.381444    2.750629    1.537620
H        1.034843    1.773343    2.053601
Pd      -0.350320   -0.395111    0.066706
C       -2.529111   -1.312604    0.527080
C       -2.336348    0.141291    0.202821
H       -2.863794   -1.510788    1.548835
H       -3.148597   -1.853578   -0.195421
H       -1.522598   -1.894996    0.473408
H       -2.479148    0.806071    1.059535
C       -2.968399    0.670879   -1.069349
H       -2.739336    0.031203   -1.930100
H       -4.065388    0.723470   -0.979830
H       -2.607780    1.678914   -1.298456

25
Pd-I-t_043, G=-917.038176 a.u.
C       -2.065642    1.733319    0.008882
H       -2.676442    2.627069    0.013945
C       -2.534523    0.498483    0.137493
H       -3.613181    0.378187    0.257794
N       -1.751701   -0.715422    0.132797
C       -2.212499   -1.572733   -1.001746
H       -1.646369   -2.506839   -0.990996
H       -3.282348   -1.805118   -0.910196
H       -2.036830   -1.052509   -1.945304
C       -1.975225   -1.430146    1.426220
H       -1.408746   -2.364019    1.416176
H       -1.629749   -0.804892    2.251793
H       -3.039565   -1.662196    1.569082
Cl      -0.350503    2.097121   -0.193082
Pd       0.472334   -0.245373   -0.113453
C        2.479994   -1.508703   -0.302269
C        2.519208   -0.027770   -0.316941
H        2.751452   -1.985729   -1.246489
H        2.977811   -1.970336    0.554407
H        1.366242   -1.885000   -0.159522
H        2.663674    0.429731   -1.298706
C        3.138612    0.722993    0.830659
H        2.863662    0.298451    1.802675
H        4.235509    0.671411    0.750082
H        2.868434    1.783194    0.813125

25
Pd-I-t_044, G=-556.668195 a.u.
C       -1.762840    1.967948   -0.136407
H       -2.172456    2.966846   -0.206049
C       -2.424637    0.837314    0.059068
H       -3.508574    0.881920    0.167323
N       -1.799003   -0.465021    0.138139
C       -2.347178   -1.331755   -0.947644
H       -1.888993   -2.320877   -0.876417
H       -3.436782   -1.436498   -0.853101
H       -2.112266   -0.891831   -1.918735
C       -2.108194   -1.070769    1.467588
H       -1.650397   -2.061179    1.520612
H       -1.700528   -0.439537    2.259479
H       -3.193011   -1.171962    1.609612
F       -0.393864    1.973266   -0.279967
Pd       0.445723   -0.182681   -0.119157
C        2.470743   -1.407965   -0.195272
C        2.486922    0.058462   -0.332168
H        2.758303   -1.963345   -1.090538
H        2.940073   -1.797063    0.711452
H        1.340171   -1.781396   -0.054623
H        2.610372    0.443635   -1.348053
C        3.029735    0.938829    0.755889
H        2.815145    0.547891    1.756402
H        4.124430    1.010088    0.657871
H        2.641750    1.960014    0.672409

25
Pd-I-t_045, G=-532.280092 a.u.
C       -1.389239    1.987871   -0.143894
H       -1.732302    3.027500   -0.208279
C       -2.301654    1.009929    0.049383
H       -3.368893    1.201826    0.145618
O       -0.088333    1.832008   -0.268513
N       -1.858401   -0.376505    0.134312
C       -2.451885   -1.184610   -0.953367
H       -2.159064   -0.758028   -1.914561
H       -2.093845   -2.218324   -0.890388
H       -3.552005   -1.188972   -0.887679
C       -2.214282   -0.961251    1.445351
H       -1.746638   -0.372678    2.236878
H       -3.305871   -0.956105    1.597587
H       -1.858392   -1.995909    1.503319
Pd       0.381961   -0.152789   -0.117714
C        2.342327   -1.519844   -0.155127
C        2.394638   -0.030442   -0.331726
H        2.655429   -2.096572   -1.029924
H        2.837071   -1.884557    0.750117
H        1.241320   -1.879370   -0.004941
H        2.605995    0.292752   -1.354277
C        3.088660    0.816670    0.712328
H        2.857000    0.479661    1.729513
H        4.182990    0.786195    0.590717
H        2.771090    1.860424    0.621368

29
Pd-I-t_046, G=-571.935546 a.u.
C       -1.677120    1.823069   -0.032455
H       -2.096107    2.824247   -0.043845
C       -2.416577    0.728239    0.126935
H       -3.495236    0.817609    0.247007
O       -0.313938    1.751499   -0.233333
N       -1.852787   -0.606125    0.135206
C       -2.433285   -1.394624   -0.989481
H       -2.185244   -0.912724   -1.937097
H       -2.013511   -2.403547   -0.973772
H       -3.526013   -1.463512   -0.896380
C        0.412546    2.996070   -0.111627
H       -0.062694    3.754963   -0.739408
H        0.434871    3.318300    0.933316
H        1.420658    2.801593   -0.473278
C       -2.172053   -1.269838    1.431363
H       -1.754385   -2.279629    1.429959
H       -1.733980   -0.696945    2.250999
H       -3.258855   -1.335699    1.580178
Pd       0.383491   -0.350125   -0.118440
C        2.242887   -1.777677   -0.318931
C        2.441588   -0.313710   -0.318230
H        2.435398   -2.276009   -1.270918
H        2.689700   -2.307110    0.526396
H        1.084647   -2.033862   -0.152686
H        2.642266    0.133993   -1.294735
C        3.140479    0.347676    0.841012
H        2.839905   -0.079218    1.804164
H        4.228404    0.211723    0.745821
H        2.959788    1.427231    0.861235

33
Pd-I-t_047, G=-877.996047 a.u.
C       -1.142944    2.125537   -0.193526
H       -1.267103    3.203430   -0.315672
C       -2.191143    1.305995   -0.112984
H       -3.191651    1.732152   -0.172405
N        0.255421    1.709397   -0.096087
P       -1.945482   -0.487411    0.091025
C        0.995429    2.283165   -1.260227
H        0.888106    3.376364   -1.284409
H        2.053375    2.032972   -1.169209
H        0.598887    1.861372   -2.185195
C        0.804605    2.282544    1.172083
H        1.862183    2.029698    1.251676
H        0.696431    3.375684    1.177956
H        0.264440    1.862668    2.021815
C       -2.990074   -1.241319   -1.230720
H       -2.964016   -2.331329   -1.132314
H       -4.029953   -0.905868   -1.156606
H       -2.595236   -0.974101   -2.214824
C       -2.853070   -0.906271    1.643491
H       -3.899080   -0.586085    1.592880
H       -2.823062   -1.990094    1.795001
H       -2.370735   -0.425655    2.499031
Pd       0.456362   -0.500657   -0.072915
C        2.055916   -2.209702   -0.312326
C        2.536682   -0.814694   -0.329049
H        2.129443   -2.740393   -1.263797
H        2.415608   -2.811291    0.526344
H        0.867978   -2.267221   -0.124950
H        2.779225   -0.422468   -1.318630
C        3.436662   -0.328874    0.780217
H        3.066237   -0.614670    1.771225
H        4.440465   -0.765291    0.668281
H        3.567695    0.757454    0.753370

25
Pd-I-t_048, G=-855.280577 a.u.
C       -1.847981    1.825965   -0.015428
H       -2.425274    2.749642   -0.015444
C       -2.504632    0.665486    0.117732
H       -3.590119    0.624951    0.225797
N       -1.826344   -0.622222    0.127774
C       -2.311715   -1.448649   -1.001984
H       -1.806856   -2.420086   -0.992234
H       -3.398680   -1.616620   -0.934130
H       -2.088921   -0.935884   -1.939606
C       -2.091426   -1.314022    1.410535
H       -1.587129   -2.285684    1.417018
H       -1.708137   -0.703432    2.230296
H       -3.171103   -1.477273    1.559145
S       -0.112977    2.028505   -0.193900
Pd       0.405865   -0.233150   -0.103291
C        2.450951   -1.608648   -0.273824
C        2.425137   -0.093081   -0.314086
H        2.778109   -2.070250   -1.210451
H        3.026144   -2.009741    0.567666
H        1.405692   -2.040510   -0.111607
H        2.642500    0.315506   -1.304194
C        3.169674    0.639468    0.786053
H        2.895847    0.266676    1.780026
H        4.259184    0.516721    0.673403
H        2.950942    1.711264    0.759699

29
Pd-I-t_049, G=-894.935781 a.u.
C       -1.937208    1.652532   -0.221872
H       -2.511870    2.571305   -0.301001
C       -2.525006    0.495288    0.078485
H       -3.601982    0.466925    0.257914
N       -1.837797   -0.773395    0.186583
C       -2.353662   -1.694834   -0.869382
H       -1.852396   -2.660764   -0.771013
H       -3.437266   -1.845845   -0.767440
H       -2.140463   -1.274967   -1.854184
C       -2.110632   -1.351649    1.534377
H       -1.614154   -2.321673    1.611700
H       -1.718512   -0.682986    2.303282
H       -3.188989   -1.492318    1.693506
S       -0.204123    1.786836   -0.633926
C        0.364629    2.964682    0.659936
H        0.199510    2.560668    1.658942
H        1.429129    3.134136    0.487173
H       -0.174041    3.906158    0.527293
Pd       0.405186   -0.441954   -0.109698
C        2.293187   -1.921139   -0.126429
C        2.451338   -0.452984   -0.366287
H        2.508700   -2.545010   -0.997004
H        2.809224   -2.283874    0.766856
H        1.184562   -2.195409    0.105946
H        2.635873   -0.179251   -1.407262
C        3.243304    0.358372    0.630612
H        2.938118    0.160953    1.664503
H        4.310720    0.103006    0.551091
H        3.160108    1.431621    0.435884

21
Pd-I-t_050, G=-778.806323 a.u.
C       -1.316145    2.144719   -0.155281
H       -1.566590    3.213162   -0.210599
C       -2.401229    1.185569   -0.010133
H       -3.422063    1.557062    0.022001
O       -0.112101    1.836621   -0.219650
P       -1.950454   -0.431652    0.106365
C       -3.449342   -1.474245    0.275936
H       -4.364113   -0.876800    0.284204
H       -3.480982   -2.187901   -0.555858
H       -3.376749   -2.054257    1.203334
Pd       0.462233   -0.287577   -0.097083
C        2.527313   -1.477185   -0.200635
C        2.515649   -0.003625   -0.301145
H        2.833508   -1.996143   -1.111791
H        3.017948   -1.870799    0.693043
H        1.420871   -1.891387   -0.066153
H        2.614181    0.409441   -1.307868
C        3.052468    0.863217    0.800403
H        2.860341    0.445517    1.794256
H        4.143776    0.956967    0.685555
H        2.638491    1.874766    0.742536

17
Pd-I-t_051, G=-795.744205 a.u.
C       -2.042832    1.597005   -0.178023
H       -2.595601    2.541026   -0.276555
C       -2.818379    0.350682    0.078857
H       -3.902981    0.436597    0.142412
O       -0.818220    1.601610   -0.280809
S       -2.086741   -1.096351    0.264427
Pd       0.286036   -0.303131   -0.070602
C        2.515321   -1.117397   -0.173998
C        2.241698    0.322470   -0.355609
H        2.887526   -1.630236   -1.063798
H        3.081971   -1.367487    0.726267
H        1.499583   -1.707542    0.014323
H        2.249452    0.685672   -1.386454
C        2.644096    1.332145    0.679328
H        2.539824    0.952048    1.700909
H        3.703779    1.593320    0.530477
H        2.073002    2.259916    0.572411

17
Pd-I-t_052, G=-857.979214 a.u.
C       -2.757328    0.619236    0.057513
H       -3.828806    0.714286    0.136547
C       -1.868201    1.608982   -0.160338
H       -2.292141    2.615616   -0.267553
O       -0.563424    1.555104   -0.263860
Cl      -2.176502   -1.059003    0.244348
Pd       0.281620   -0.302747   -0.080142
C        2.509156   -1.184809   -0.110566
C        2.196298    0.265883   -0.340787
H        2.956563   -1.691618   -0.969937
H        3.078715   -1.378108    0.802699
H        1.534263   -1.792692    0.054307
H        2.288164    0.589510   -1.380602
C        2.663123    1.305798    0.649631
H        2.565461    0.959003    1.684184
H        3.719893    1.561589    0.476080
H        2.073019    2.220435    0.535071

17
Pd-I-t_053, G=-497.604226 a.u.
C       -2.854213    0.024746    0.157812
H       -3.902862   -0.183953    0.298496
C       -2.237827    1.178250   -0.136544
H       -2.866109    2.066425   -0.260967
O       -0.940059    1.377100   -0.297529
F       -2.057610   -1.126747    0.318238
Pd       0.123199   -0.341594   -0.048914
C        2.414047   -1.072925   -0.072499
C        1.976129    0.338332   -0.372231
H        2.896781   -1.579908   -0.912707
H        3.013519   -1.166035    0.837438
H        1.501994   -1.747265    0.137969
H        2.037980    0.611351   -1.429060
C        2.396476    1.460045    0.549274
H        2.330330    1.170916    1.603770
H        3.435762    1.761178    0.345061
H        1.756749    2.333861    0.391268

21
Pd-I-t_054, G=-512.859782 a.u.
C       -1.691746    1.775786   -0.121754
H       -2.102133    2.787526   -0.205910
C       -2.515453    0.780939    0.257532
H       -3.558996    0.889097    0.530835
O       -0.401196    1.671939   -0.395274
O       -1.962171   -0.506432    0.464152
C       -2.711321   -1.551047   -0.159924
H       -3.735855   -1.561127    0.234185
H       -2.743695   -1.417506   -1.248107
H       -2.220859   -2.494829    0.091789
Pd       0.255589   -0.219085   -0.019198
C        2.327097   -1.435448   -0.012639
C        2.213071    0.015742   -0.400177
H        2.657256   -2.094540   -0.820623
H        2.911978   -1.608839    0.895401
H        1.288454   -1.869081    0.257187
H        2.322766    0.201760   -1.471885
C        2.896080    1.064180    0.449806
H        2.774002    0.864840    1.520424
H        3.975507    1.103873    0.235074
H        2.475039    2.051748    0.236651

25
Pd-I-t_055, G=-818.925763 a.u.
C       -0.947929    2.239738   -0.178751
H       -1.057529    3.331371   -0.251631
C       -2.070963    1.474408   -0.013043
H       -3.050271    1.942339    0.045256
O        0.289997    1.840802   -0.266233
C       -2.878313   -1.091863   -1.189982
H       -2.527240   -0.790874   -2.181094
H       -2.811305   -2.182733   -1.111299
H       -3.927893   -0.793980   -1.082322
C       -2.636111   -0.870334    1.657079
H       -2.126129   -0.427601    2.517320
H       -3.691942   -0.576178    1.683513
H       -2.571887   -1.961322    1.735564
P       -1.816706   -0.284992    0.099429
Pd       0.582358   -0.216632   -0.125879
C        2.505388   -1.608050   -0.151794
C        2.647786   -0.138889   -0.306751
H        2.781773   -2.198251   -1.029207
H        2.946421   -2.019009    0.760862
H        1.359713   -1.913426   -0.021287
H        2.858347    0.202735   -1.322116
C        3.302772    0.689724    0.772285
H        3.054528    0.320974    1.774546
H        4.399956    0.680616    0.675872
H        2.969826    1.730472    0.700624

21
Pd-I-t_056, G=-835.865219 a.u.
C        2.374121    1.175456   -0.222600
H        3.372878    1.543162   -0.427315
C        1.383854    1.990216    0.237400
H        1.642229    3.038048    0.443654
O        0.133192    1.700188    0.466004
S        2.003489   -0.499903   -0.655673
C        2.708949   -1.473219    0.744887
H        2.289961   -1.133562    1.693692
H        2.460360   -2.525639    0.577304
H        3.795616   -1.355665    0.751686
Pd      -0.404923   -0.228615   -0.023217
C       -2.434143   -1.478487   -0.016303
C       -2.379803   -0.061131    0.455320
H       -2.682963   -2.209985    0.757149
H       -3.036880   -1.633157   -0.915777
H       -1.372798   -1.842718   -0.360724
H       -2.438651    0.062407    1.539212
C       -3.097682    1.021946   -0.315316
H       -3.014792    0.874912   -1.398228
H       -4.168713    1.046125   -0.060437
H       -2.672903    2.000597   -0.069827

21
Pd-I-t_057, G=-897.623075 a.u.
C       -2.363578    1.450787    0.012868
H       -3.052334    2.283328    0.014250
C       -2.722885    0.175962    0.141844
H       -3.771211   -0.085096    0.257918
O       -1.835881   -0.861089    0.142885
C       -2.420774   -2.185271    0.256426
H       -3.066402   -2.378387   -0.604252
H       -1.587213   -2.885372    0.264136
H       -2.982031   -2.260843    1.191438
Cl      -0.678893    1.939987   -0.178746
Pd       0.414284   -0.301793   -0.100737
C        2.539455   -1.379009   -0.267936
C        2.411728    0.102502   -0.298333
H        2.887348   -1.821703   -1.204204
H        3.078044   -1.766740    0.600430
H        1.484301   -1.873464   -0.147945
H        2.504514    0.562417   -1.285780
C        2.946408    0.930709    0.835675
H        2.731535    0.488956    1.814601
H        4.041546    0.999992    0.739425
H        2.560933    1.954272    0.806241

21
Pd-I-t_058, G=-537.248641 a.u.
C       -2.052224    1.773387   -0.098114
H       -2.513684    2.747600   -0.159447
C       -2.641598    0.609215    0.145445
H       -3.712983    0.543989    0.304771
O       -1.919603   -0.553648    0.245277
C       -2.692425   -1.777792    0.167296
H       -3.105519   -1.895945   -0.838198
H       -2.001508   -2.588708    0.392833
H       -3.491060   -1.752806    0.913954
F       -0.682579    1.818585   -0.291013
Pd       0.352002   -0.245008   -0.081986
C        2.468640   -1.331746   -0.138199
C        2.343429    0.129944   -0.339841
H        2.815700   -1.885778   -1.013562
H        2.986695   -1.625607    0.777783
H        1.395889   -1.800864    0.019352
H        2.417877    0.476929   -1.374727
C        2.833841    1.102186    0.691348
H        2.676041    0.745368    1.714585
H        3.917028    1.252329    0.556491
H        2.365515    2.084625    0.566836

29
Pd-I-t_059, G=-858.578931 a.u.
C       -1.201339    2.207432    0.173283
H       -1.349710    3.281995    0.253088
C       -2.196004    1.317516    0.232549
H       -3.205150    1.693687    0.384189
O        0.123226    1.842454    0.036391
C       -2.944450   -1.016619   -1.321045
H       -2.613526   -0.550656   -2.253169
H       -2.865746   -2.103217   -1.428396
H       -3.992005   -0.754076   -1.139854
C        1.011361    2.900764   -0.398430
H        0.808472    3.154866   -1.442545
H        0.878540    3.776334    0.243388
H        2.024732    2.518705   -0.291501
C       -2.655897   -1.221781    1.557901
H       -2.568873   -2.311297    1.497085
H       -2.144042   -0.882239    2.462472
H       -3.716021   -0.955239    1.623475
P       -1.869679   -0.461783    0.072097
Pd       0.534864   -0.396116   -0.133435
C        2.304363   -1.915583   -0.449712
C        2.653581   -0.510631   -0.252715
H        2.466679   -2.311699   -1.453416
H        2.631652   -2.599498    0.337209
H        1.088384   -2.067146   -0.350731
H        2.919876    0.048555   -1.151931
C        3.299635   -0.050480    1.025984
H        2.913199   -0.586958    1.899406
H        4.384397   -0.231879    0.981937
H        3.167267    1.024512    1.187851

21
Pd-I-t_060, G=-835.864450 a.u.
C       -2.140682    1.548040    0.047795
H       -2.792124    2.418627    0.073497
C       -2.680787    0.355205    0.314768
H       -3.726707    0.190469    0.559346
O       -1.885920   -0.794132    0.391772
C       -2.513579   -1.971348   -0.123354
H       -2.691558   -1.881196   -1.201241
H       -1.838489   -2.805357    0.077564
H       -3.466223   -2.144684    0.393084
S       -0.448249    1.875157   -0.318865
Pd       0.319161   -0.297258   -0.026622
C        2.492396   -1.492300   -0.152791
C        2.289546    0.001840   -0.343211
H        2.852226   -2.001694   -1.051968
H        3.134875   -1.730938    0.701247
H        1.514597   -2.018515    0.086525
H        2.418249    0.325565   -1.379211
C        2.991688    0.922677    0.635834
H        2.805429    0.629999    1.675303
H        4.081271    0.901507    0.472223
H        2.654913    1.955954    0.511650

25
Pd-I-t_061, G=-875.522608 a.u.
C        2.302195    1.130730   -0.454199
H        3.038243    1.891323   -0.690703
C        2.674426   -0.143737   -0.297720
H        3.713417   -0.449805   -0.393155
O        1.794201   -1.142092    0.001112
C        2.329987   -2.489120   -0.003861
H        3.187613   -2.547860    0.671740
H        1.530860   -3.134862    0.356780
H        2.615641   -2.771824   -1.020607
S        0.602899    1.663997   -0.403889
C        0.581934    2.691453    1.126447
H        1.242519    3.547715    0.971454
H       -0.443337    3.045205    1.257249
H        0.900358    2.108802    1.990896
Pd      -0.425583   -0.421919    0.103139
C       -2.592581   -1.401273    0.504625
C       -2.406526    0.056183    0.199493
H       -2.973310   -1.598352    1.509802
H       -3.164933   -1.938759   -0.256149
H       -1.581517   -1.961487    0.507709
H       -2.522794    0.718480    1.061157
C       -2.977376    0.611971   -1.081136
H       -2.756822   -0.024284   -1.944782
H       -4.072389    0.677615   -0.990467
H       -2.609096    1.621915   -1.283886

21
Pd-I-t_062, G=-1101.785911 a.u.
C       -1.684528    2.044520   -0.072997
H       -2.125481    3.041959   -0.096600
C       -2.573620    0.930535    0.026965
H       -3.642667    1.129926    0.051568
S       -0.019293    2.001492   -0.159002
P       -1.923247   -0.630670    0.122709
C       -3.301030   -1.837405    0.213064
H       -4.276759   -1.345699    0.231741
H       -3.243512   -2.507675   -0.653359
H       -3.179799   -2.453617    1.111683
Pd       0.465023   -0.358059   -0.068186
C        2.506802   -1.634834   -0.326732
C        2.532404   -0.142940   -0.314802
H        2.775588   -2.075080   -1.290008
H        3.060170   -2.089974    0.499608
H        1.432968   -2.053021   -0.157182
H        2.656133    0.329006   -1.291477
C        3.203699    0.579596    0.824277
H        2.943196    0.155408    1.800040
H        4.295382    0.490990    0.710091
H        2.968733    1.647854    0.825210

25
Pd-I-t_063, G=-1203.682364 a.u.
C       -1.645630    2.211112   -0.025808
H       -1.995327    3.237091   -0.036936
C       -2.400851    1.124059    0.089492
H       -3.474501    1.290615    0.182544
P       -1.761448   -0.591647    0.100723
C       -2.727353   -1.409146   -1.242324
H       -2.487833   -2.477285   -1.252298
H       -3.804755   -1.290177   -1.088214
H       -2.451737   -0.983790   -2.211217
C       -2.477360   -1.296921    1.648344
H       -2.231460   -2.362359    1.700176
H       -2.043895   -0.799228    2.520143
H       -3.566174   -1.184280    1.671689
Cl       0.125703    2.169591   -0.188896
Pd       0.632032   -0.303667   -0.121896
C        2.550493   -1.686210   -0.333446
C        2.746672   -0.232433   -0.294666
H        2.757702   -2.160484   -1.294686
H        2.976713   -2.234115    0.510836
H        1.380769   -1.957295   -0.197977
H        2.922223    0.255173   -1.255556
C        3.376679    0.428402    0.899398
H        3.040033   -0.012606    1.844340
H        4.469490    0.300647    0.851670
H        3.184146    1.505273    0.917119

25
Pd-I-t_064, G=-1141.923080 a.u.
C       -1.402231    2.225896   -0.045705
H       -1.718682    3.270146   -0.059568
C       -2.335421    1.255064    0.074893
H       -3.390113    1.514741    0.158453
P       -1.810413   -0.468380    0.095511
C       -2.802366   -1.292371   -1.236884
H       -2.618989   -2.372274   -1.226492
H       -3.875913   -1.114487   -1.105745
H       -2.493671   -0.897172   -2.208875
C       -2.572924   -1.187375    1.625106
H       -2.389544   -2.266594    1.663420
H       -2.114472   -0.726017    2.504428
H       -3.654338   -1.011075    1.654574
S        0.335605    2.041207   -0.190817
Pd       0.574681   -0.295419   -0.111986
C        2.511616   -1.756552   -0.287604
C        2.647852   -0.260073   -0.295787
H        2.781126   -2.236767   -1.232498
H        3.021762   -2.240138    0.552009
H        1.410222   -2.088937   -0.136924
H        2.890255    0.160496   -1.273471
C        3.401953    0.393536    0.843190
H        3.077390    0.009685    1.817640
H        4.485129    0.208088    0.758188
H        3.250159    1.477201    0.843381

29
Pd-I-t_065, G=-1181.577360 a.u.
C       -1.417341    2.171735   -0.261057
H       -1.669888    3.227089   -0.345648
C       -2.333476    1.231958   -0.010415
H       -3.371847    1.539995    0.115019
P       -1.900155   -0.537892    0.150472
C       -2.948674   -1.372458   -1.119282
H       -2.825275   -2.456446   -1.028312
H       -4.007337   -1.125711   -0.988007
H       -2.629889   -1.070823   -2.120808
C       -2.684916   -1.027765    1.748009
H       -2.562568   -2.106107    1.891328
H       -2.195111   -0.511534    2.578273
H       -3.753946   -0.790337    1.755612
S        0.308557    1.825090   -0.618546
C        1.119272    2.896910    0.635143
H        2.193497    2.848245    0.449401
H        0.777648    3.923657    0.481690
H        0.890457    2.560757    1.646900
Pd       0.506213   -0.508404   -0.113476
C        2.178434   -2.201220   -0.202694
C        2.591982   -0.784711   -0.340162
H        2.275771   -2.796969   -1.112646
H        2.597512   -2.710691    0.669479
H        1.017258   -2.300931    0.021617
H        2.832193   -0.465170   -1.355138
C        3.439647   -0.162372    0.741206
H        3.055241   -0.376223    1.745138
H        4.461297   -0.568674    0.691401
H        3.525036    0.920922    0.619747

17
Pd-I-t_066, G=-1180.960677 a.u.
C       -2.821166   -0.158637    0.191591
H       -3.874649   -0.406469    0.327418
C       -2.574931    1.144514    0.014169
H       -3.283094    1.960507   -0.009365
S       -1.728091   -1.515363    0.240308
Cl      -0.900589    1.738032   -0.226404
Pd       0.372442   -0.343935   -0.091141
C        2.590659   -1.118124   -0.265242
C        2.341380    0.337189   -0.321265
H        2.937337   -1.569706   -1.196958
H        3.177126   -1.453876    0.594300
H        1.568335   -1.721628   -0.084685
H        2.409345    0.786871   -1.313685
C        2.809463    1.221381    0.809232
H        2.601433    0.771853    1.787183
H        3.895619    1.393179    0.748297
H        2.323243    2.201626    0.772992

21
Pd-I-t_067, G=-1158.853011 a.u.
C        2.514524    0.773802   -0.467223
C        2.738698   -0.550078   -0.320217
S        0.869018    1.450095   -0.391648
S        1.592791   -1.814224    0.019091
C        0.924220    2.390394    1.192338
H        1.650987    3.200633    1.089721
H       -0.069227    2.811576    1.366216
H        1.206674    1.728797    2.011904
H        3.294534    1.485687   -0.720943
H        3.770928   -0.885191   -0.431687
Pd      -0.423638   -0.450291    0.082559
C       -2.707842   -1.024428    0.504635
C       -2.327219    0.390380    0.205130
H       -3.070422   -1.193298    1.521634
H       -3.380204   -1.473417   -0.232739
H       -1.783459   -1.743393    0.453121
H       -2.366038    1.058002    1.069460
C       -2.843237    1.018678   -1.071971
H       -2.696600    0.358092   -1.934560
H       -3.920997    1.235456   -1.001337
H       -2.332648    1.964004   -1.283750

21
Pd-I-t_068, G=-1220.613318 a.u.
C        2.655085    0.701614   -0.231565
H        3.737668    0.703476   -0.339349
C        2.060275    1.847436    0.087562
H        2.578681    2.786078    0.243044
S        1.844804   -0.829285   -0.630162
C        2.670910   -1.979512    0.544789
H        2.263651   -2.971373    0.336239
H        3.744304   -1.982809    0.343037
H        2.469099   -1.694862    1.577799
Cl       0.317718    2.035304    0.309962
Pd      -0.519793   -0.314095    0.019535
C       -2.554979   -1.530363    0.244399
C       -2.556054   -0.060998    0.398243
H       -2.769664   -2.087356    1.159027
H       -3.120241   -1.899191   -0.615357
H       -1.462739   -1.917367   -0.012116
H       -2.599725    0.310653    1.424564
C       -3.212364    0.813554   -0.632127
H       -3.019559    0.471264   -1.654782
H       -4.303073    0.789241   -0.479801
H       -2.903244    1.858608   -0.535481

23
Pd-I-t_069, G=-1035.970259 a.u.
C       -1.761102    0.776085   -0.093847
C       -2.073431   -0.566518    0.082966
C       -3.407902   -0.957087    0.171576
C       -4.406611    0.013941    0.079765
C       -4.075870    1.359315   -0.098626
C       -2.738779    1.751768   -0.187572
H       -3.655777   -2.004103    0.309643
H       -5.446434   -0.287971    0.148284
H       -4.856367    2.109504   -0.169779
H       -2.449419    2.787990   -0.326539
F       -0.439491    1.169570   -0.182170
Cl      -0.800348   -1.789445    0.197960
Pd       1.348489   -0.335540   -0.096501
C        3.727819   -0.451549   -0.211515
C        3.016771    0.842037   -0.307746
H        4.251011   -0.751927   -1.122586
H        4.339073   -0.572137    0.686094
H        2.944431   -1.327210   -0.100311
H        2.911969    1.258048   -1.314129
C        3.077322    1.852061    0.796850
H        3.106177    1.390345    1.789261
H        3.996420    2.449675    0.682819
H        2.240444    2.556742    0.739396

25
Pd-I-t_070, G=-1012.664056 a.u.
C       -4.048887    1.380636   -0.073670
C       -4.799212    0.189604    0.065773
C       -4.313070   -1.095471    0.180049
C       -2.682690    1.569092   -0.132072
C       -2.964308   -1.511242    0.183643
C       -1.594724    0.643622   -0.072222
C       -1.817705   -0.761131    0.075120
H       -4.636647    2.292240   -0.147369
H       -5.879254    0.306952    0.084548
H       -5.043486   -1.893164    0.280285
H       -2.362113    2.601786   -0.244416
H       -2.784278   -2.578444    0.286316
F       -0.688071   -1.522862    0.119767
S       -0.023617    1.330348   -0.184324
Pd       1.510366   -0.440440   -0.070783
C        3.899788   -0.867732   -0.166331
C        3.295559    0.506160   -0.279569
H        4.430424   -1.183600   -1.068564
H        4.516650   -0.996998    0.726782
H        3.093154   -1.675143   -0.054740
H        3.282783    0.916808   -1.292103
C        3.592717    1.528096    0.786155
H        3.504704    1.115222    1.796184
H        4.627335    1.883664    0.660624
H        2.939586    2.401318    0.698478

23
Pd-I-t_071, G=-974.198498 a.u.
C       -1.722365    0.758614   -0.109875
C       -1.929045   -0.607670    0.087443
C       -3.284947   -0.983648    0.207869
C       -4.316338   -0.050980    0.132170
C       -4.042686    1.306176   -0.067747
C       -2.715074    1.718951   -0.191511
H       -3.508948   -2.034910    0.363142
H       -5.345144   -0.387050    0.230245
H       -4.845469    2.034542   -0.127158
H       -2.445089    2.758610   -0.348089
F       -0.406414    1.225314   -0.240485
S       -0.636357   -1.812403    0.186789
Pd       1.237083   -0.322489   -0.105025
C        3.563571   -0.505444   -0.190604
C        2.981209    0.832690   -0.302336
H        4.040706   -0.896746   -1.090781
H        4.151632   -0.695233    0.710436
H        2.674441   -1.345157   -0.042575
H        2.946327    1.258810   -1.307035
C        3.105171    1.832531    0.817657
H        3.055875    1.349301    1.800018
H        4.063236    2.372029    0.758945
H        2.309092    2.583590    0.761327

27
Pd-I-t_072, G=-1013.862190 a.u.
C        1.675331   -0.955805    0.131122
C        1.972233    0.378065   -0.145076
C        3.311294    0.704251   -0.404211
C        4.298493   -0.280179   -0.361369
C        3.959548   -1.604441   -0.072313
C        2.630352   -1.956129    0.174720
H        3.568814    1.731304   -0.644698
H        5.330873   -0.013719   -0.562726
H        4.726505   -2.371812   -0.045140
H        2.335931   -2.976743    0.394413
F        0.361852   -1.323828    0.369536
S        0.706483    1.651760   -0.213375
C        0.794299    2.357144    1.488048
H        1.783484    2.794295    1.636620
H        0.037440    3.143898    1.536581
H        0.594760    1.595080    2.242505
Pd      -1.326626    0.191657   -0.234124
C       -3.651453    0.247348   -0.703111
C       -3.022487   -1.009697   -0.271799
H       -4.009627    0.257821   -1.734772
H       -4.370180    0.673723    0.000816
H       -2.824013    1.113911   -0.748189
H       -2.804117   -1.735276   -1.059961
C       -3.273562   -1.590547    1.087539
H       -3.407460   -0.820096    1.854272
H       -4.195441   -2.193154    1.060785
H       -2.466843   -2.269196    1.386058

29
Pd-I-t_073, G=-1069.435620 a.u.
C        4.668262   -0.338067    0.425135
C        3.981182   -1.516567    0.403811
C        2.612930   -1.721300    0.045825
C        4.157354    0.951651    0.082756
C        1.620404   -0.813249   -0.173460
C        2.874067    1.360612   -0.134986
C        1.601487    0.647470   -0.061025
H        5.724497   -0.381149    0.676210
H        4.530589   -2.423524    0.639857
H        2.321843   -2.764243   -0.046394
H        4.909329    1.732423   -0.006686
H        2.769122    2.408364   -0.393711
N        0.459566    1.285263    0.026094
C        0.460544    2.745321    0.163057
H        0.739984    3.236562   -0.779012
H       -0.545166    3.074668    0.423328
H        1.144011    3.084468    0.950881
Cl       0.062846   -1.573086   -0.629067
Pd      -1.472032    0.269123   -0.090185
C       -3.766601    0.845455    0.110579
C       -3.368040   -0.560224   -0.126625
H       -4.293978    1.323132   -0.717810
H       -4.252015    1.028933    1.072555
H       -2.802381    1.531092    0.200720
H       -3.514684   -0.924008   -1.146488
C       -3.570695   -1.593778    0.949803
H       -3.297788   -1.216720    1.941875
H       -4.631916   -1.883784    0.989864
H       -2.998677   -2.504189    0.745574

29
Pd-I-t_074, G=-709.074360 a.u.
C        4.631361   -0.563415    0.050605
C        3.893174   -1.703954   -0.088147
C        2.472589   -1.813569   -0.149057
C        4.139684    0.772836    0.165391
C        1.526464   -0.842587   -0.090067
C        2.863436    1.265220    0.164903
C        1.572712    0.607061    0.047847
H        5.711810   -0.672582    0.078855
H        4.430664   -2.644864   -0.161365
H        2.070448   -2.817368   -0.259730
H        4.914183    1.529145    0.270858
H        2.799255    2.341311    0.269983
N        0.432549    1.262786    0.061949
C        0.441684    2.721714    0.199530
H        0.978036    3.205521   -0.627412
H       -0.585988    3.083158    0.188493
H        0.900158    3.038763    1.145547
F        0.241163   -1.341599   -0.182826
Pd      -1.467021    0.213112   -0.120864
C       -3.800780    0.561107   -0.212108
C       -3.261302   -0.805702   -0.270771
H       -4.276682    0.917422   -1.127956
H       -4.378538    0.799241    0.684065
H       -2.891570    1.342956   -0.117001
H       -3.238080   -1.269269   -1.260640
C       -3.427026   -1.759015    0.878366
H       -3.364996   -1.255025    1.849042
H       -4.414235   -2.243381    0.820231
H       -2.681790   -2.561444    0.839611

37
Pd-I-t_075, G=-743.747961 a.u.
C        3.627235   -1.414940   -0.945009
C        2.277998   -1.613538   -0.500131
C        1.386327   -0.734601    0.042910
C        4.461239   -0.370620   -0.675270
C        1.599171    0.715548    0.223074
C        4.147961    0.786735    0.105759
C        2.928670    1.242673    0.507117
H        4.046027   -2.248436   -1.502951
H        1.930624   -2.629312   -0.647970
H        5.483452   -0.442185   -1.036801
H        4.999080    1.401502    0.390533
C        0.654439    2.922047    0.387412
H        1.434470    3.352245   -0.252630
H       -0.298295    3.387358    0.132709
H        0.883237    3.177796    1.431303
H        2.930902    2.166316    1.078366
C       -0.355851   -2.514707   -0.065092
H       -0.296647   -2.516804   -1.154522
H        0.266013   -3.320238    0.345742
H       -1.386768   -2.695614    0.237986
C       -0.016776   -1.221070    1.960113
H        0.245504   -0.243916    2.364819
H       -1.035062   -1.471290    2.262585
H        0.677229   -1.978556    2.345404
N        0.536902    1.476404    0.206071
N        0.049978   -1.186916    0.460088
Pd      -1.305461    0.410430   -0.179871
C       -3.441225    0.961277   -1.011437
C       -3.134273   -0.440819   -0.622019
H       -3.577943    1.125172   -2.082250
H       -4.229274    1.438770   -0.422822
H       -2.523998    1.673900   -0.778599
H       -2.997153   -1.128753   -1.459609
C       -3.866567   -1.040912    0.556398
H       -3.926628   -0.345975    1.401715
H       -4.896741   -1.302903    0.272930
H       -3.395082   -1.967715    0.902081

27
Pd-I-t_076, G=-645.788691 a.u.
C        3.854601   -1.462692   -0.043148
C        2.573737   -1.902419   -0.142220
C        1.490184   -0.949336   -0.100833
C        1.820168    0.526597    0.057334
C        3.223502    0.904098    0.154578
C        4.180898   -0.052432    0.105672
H        4.673572   -2.175573   -0.075133
H        2.319120   -2.950563   -0.254709
H        3.499059    1.945281    0.265886
H        5.227667    0.225713    0.178373
O        0.299043   -1.313046   -0.192050
N        0.783760    1.305964    0.090316
C        0.874714    2.749565    0.234745
H        0.383028    3.205913   -0.631929
H        0.297713    3.036118    1.121210
H        1.889577    3.142072    0.321947
Pd      -1.162534    0.249656   -0.109611
C       -3.493699    0.614612   -0.197612
C       -2.938889   -0.755986   -0.293545
H       -3.978458    0.982434   -1.104494
H       -4.087109    0.809865    0.698861
H       -2.612751    1.405305   -0.075825
H       -2.922334   -1.187751   -1.297329
C       -3.154437   -1.753894    0.812943
H       -3.099583   -1.293866    1.805394
H       -4.151900   -2.207717    0.711893
H       -2.424383   -2.567454    0.754644

29
Pd-I-t_077, G=-684.692914 a.u.
C        3.664670   -1.802083   -0.090845
C        2.270688   -1.849160   -0.154094
C        1.290026   -0.839160   -0.100038
C        4.508424   -0.709174    0.049449
C        1.538215    0.621457    0.044556
C        4.107467    0.629727    0.160980
C        2.843512    1.195305    0.159486
H        4.152840   -2.772996   -0.162944
H        1.827681   -2.835731   -0.266487
H        5.577127   -0.905372    0.076402
H        4.919079    1.348882    0.266357
O        0.061767   -1.234301   -0.186183
N        0.432039    1.357759    0.060166
H        2.847373    2.274698    0.264351
C        0.520988    2.800902    0.195505
H        0.998718    3.103412    1.140789
H        1.089706    3.263483   -0.626442
H       -0.486757    3.221081    0.181575
Pd      -1.373274    0.233216   -0.116539
C       -3.706538    0.534273   -0.176467
C       -3.113234   -0.828712   -0.276712
H       -4.223115    0.885755   -1.073103
H       -4.305183    0.711211    0.721622
H       -2.856058    1.353649   -0.061270
H       -3.154635   -1.270106   -1.275439
C       -3.344427   -1.828528    0.834562
H       -3.271353   -1.360724    1.823294
H       -4.340382   -2.292464    0.756899
H       -2.601608   -2.631696    0.785204

33
Pd-I-t_078, G=-724.332694 a.u.
C        3.892455   -1.446904   -0.436042
C        2.489272   -1.646501   -0.277365
C        1.486834   -0.759507    0.009613
C        4.628810   -0.325039   -0.179908
C        1.569463    0.704784    0.144521
C        4.127904    0.917241    0.301747
C        2.837152    1.344400    0.445961
H        4.435899   -2.328323   -0.765823
H        2.183532   -2.674027   -0.434914
H        5.704357   -0.391352   -0.316693
H        4.886677    1.644794    0.581442
O        0.187869   -1.217415    0.156447
N        0.451874    1.388887    0.058794
H        2.733575    2.350282    0.836946
C        0.478385    2.848062    0.165521
H       -0.500260    3.239136   -0.113259
H        0.689387    3.174308    1.193314
H        1.227105    3.293820   -0.501039
C       -0.075037   -2.635374    0.224262
H        0.560077   -3.095150    0.985805
H       -1.120087   -2.723830    0.511819
H        0.085112   -3.102643   -0.751577
Pd      -1.403051    0.317639   -0.137865
C       -3.651469    0.800269   -0.597192
C       -3.262616   -0.592146   -0.311094
H       -3.942622    1.006782   -1.628510
H       -4.331626    1.254107    0.128142
H       -2.698645    1.526250   -0.476546
H       -3.208726   -1.253939   -1.178800
C       -3.726747   -1.247753    0.964553
H       -3.674883   -0.566464    1.821048
H       -4.774003   -1.569809    0.862018
H       -3.147056   -2.147394    1.197819

37
Pd-I-t_079, G=-1030.401744 a.u.
C       -3.942049    1.187088   -0.844989
C       -2.572990    1.456830   -0.511475
C       -1.587677    0.631589   -0.045041
C       -4.673077    0.082693   -0.521270
C       -1.676098   -0.822122    0.185219
C       -4.222691   -1.056145    0.223191
C       -2.954440   -1.435108    0.542899
H       -4.460174    1.994166   -1.356572
H       -2.289275    2.491884   -0.686335
H       -5.724245    0.082633   -0.797770
H       -5.011311   -1.724155    0.563016
C       -0.602749   -2.964693    0.398585
H       -1.376225   -3.459055   -0.201590
H        0.363632   -3.391568    0.126958
H       -0.783359   -3.195707    1.457630
H       -2.870176   -2.350089    1.121035
C        0.286417    2.863505   -0.707067
H        0.143902    2.662255   -1.772229
H       -0.411312    3.641245   -0.379794
H        1.305494    3.235122   -0.560928
C        0.094952    1.857269    2.020315
H       -0.104433    1.000066    2.668814
H        1.076814    2.265243    2.279167
H       -0.670031    2.623241    2.185139
N       -0.565450   -1.519925    0.163282
P        0.108996    1.310998    0.259296
Pd       1.362119   -0.520020   -0.172288
C        3.612075   -1.234604   -0.830840
C        3.246324    0.205917   -0.553632
H        3.885177   -1.425932   -1.871833
H        4.374302   -1.626347   -0.150624
H        2.728397   -1.946290   -0.662781
H        3.206839    0.823312   -1.454085
C        3.959515    0.890538    0.596178
H        3.897168    0.311367    1.524574
H        5.026903    1.018017    0.361752
H        3.552561    1.889463    0.786833

27
Pd-I-t_080, G=-968.767097 a.u.
C        1.694469   -0.895483   -0.063166
C        1.854571    0.591371    0.059670
C        3.213041    1.115777    0.149397
C        4.279311    0.278947    0.126001
C        4.106879   -1.149204    0.011689
C        2.865560   -1.712448   -0.079520
H        3.370351    2.182758    0.234074
H        5.285656    0.680139    0.193289
H        4.988260   -1.783357   -0.002736
H        2.745093   -2.787069   -0.167152
N        0.763851    1.305802    0.078764
C        0.757995    2.754339    0.196068
H        1.737886    3.222136    0.301794
H        0.260055    3.162162   -0.692080
H        0.139506    3.018853    1.061858
S        0.182006   -1.619308   -0.179983
Pd      -1.188033    0.274159   -0.098205
C       -3.532022    0.856132   -0.256564
C       -3.055574   -0.565375   -0.272625
H       -3.984927    1.185378   -1.194942
H       -4.163724    1.099994    0.602111
H       -2.648296    1.597538   -0.134731
H       -3.087922   -1.044969   -1.253726
C       -3.444250   -1.477287    0.867002
H       -3.291698   -1.008201    1.845290
H       -4.512288   -1.730393    0.787236
H       -2.887355   -2.418572    0.837786

29
Pd-I-t_081, G=-1007.679714 a.u.
C        4.712823   -0.384290    0.078572
C        3.990375   -1.550067   -0.057748
C        2.594364   -1.728547   -0.113879
C        4.170465    0.911652    0.193189
C        1.524643   -0.837594   -0.067897
C        2.860329    1.335048    0.181068
C        1.604579    0.636191    0.046321
H        5.796506   -0.465043    0.106234
H        4.566334   -2.470950   -0.128746
H        2.287211   -2.767562   -0.214679
H        4.901448    1.710613    0.309332
H        2.755263    2.407490    0.293736
N        0.459550    1.302326    0.030011
C        0.459742    2.756197    0.129703
H        1.025848    3.231657   -0.685309
H       -0.570124    3.113200    0.069273
H        0.879281    3.110278    1.083710
S       -0.051679   -1.590969   -0.164664
Pd      -1.409313    0.258080   -0.109688
C       -3.784653    0.823519   -0.221590
C       -3.264590   -0.595302   -0.245758
H       -4.272756    1.137443   -1.148933
H       -4.424126    1.042338    0.640067
H       -2.927874    1.581609   -0.107321
H       -3.365627   -1.076518   -1.221949
C       -3.676572   -1.506928    0.894613
H       -3.505540   -1.037858    1.870794
H       -4.746382   -1.764950    0.833110
H       -3.110064   -2.443484    0.871330

33
Pd-I-t_082, G=-1047.330784 a.u.
C       -4.517515   -0.291691   -0.849176
C       -3.761647   -1.418721   -0.982235
C       -2.435595   -1.641281   -0.485981
C       -4.142140    0.921491   -0.184746
C       -1.515812   -0.756826    0.003211
C       -2.914113    1.342421    0.227830
C       -1.603481    0.710286    0.083617
H       -5.534199   -0.326411   -1.231798
H       -4.223585   -2.277352   -1.462010
H       -2.111150   -2.678793   -0.527125
H       -4.958984    1.616861   -0.004026
H       -2.890681    2.314937    0.709694
N       -0.494713    1.404733    0.117430
C       -0.549619    2.865819    0.200989
H       -0.860151    3.199318    1.200895
H        0.446747    3.266829    0.013379
H       -1.237928    3.294741   -0.537340
S        0.062591   -1.505641    0.504213
C       -0.098993   -1.465360    2.340013
H        0.846390   -1.832979    2.745144
H       -0.285024   -0.449557    2.690358
H       -0.911176   -2.134947    2.630721
Pd       1.424535    0.351853    0.010027
C        3.703915    0.955969   -0.428784
C        3.302032   -0.468128   -0.213317
H        4.344764    1.369207    0.353524
H        4.103235    1.161351   -1.425912
H        2.777804    1.665246   -0.389138
H        3.600711   -0.881499    0.752974
C        3.430727   -1.443006   -1.360637
H        3.027680   -1.035347   -2.294652
H        4.491043   -1.678992   -1.536445
H        2.920852   -2.386588   -1.143613

27
Pd-I-t_083, G=-1030.966156 a.u.
C        1.822775   -0.841936   -0.057708
C        1.791362    0.574459    0.056139
C        3.096935    1.148975    0.173158
C        4.252990    0.378476    0.173755
C        4.210003   -1.014798    0.059130
C        2.960994   -1.628897   -0.058765
H        3.182910    2.225379    0.264874
H        5.213423    0.880637    0.266359
H        5.116190   -1.611601    0.060237
H        2.873161   -2.707380   -0.151524
N        0.632060    1.276440    0.052390
C        0.732425    2.718610    0.171028
H        1.307557    3.176046   -0.652696
H       -0.269960    3.155182    0.149926
H        1.209358    3.037314    1.114231
Cl       0.238385   -1.694959   -0.217115
Pd      -1.200388    0.253036   -0.118000
C       -3.470542    0.907665   -0.234670
C       -3.116021   -0.533667   -0.242967
H       -3.889769    1.291046   -1.167566
H       -4.052808    1.234362    0.631671
H       -2.493297    1.575419   -0.120691
H       -3.216552   -1.026565   -1.212711
C       -3.510712   -1.395260    0.934856
H       -3.288382   -0.901997    1.888629
H       -4.589742   -1.615857    0.920402
H       -2.982483   -2.354171    0.917352

35
Pd-I-t_084, G=-705.278922 a.u.
C       -3.159665   -0.825123    0.241484
C       -1.833171   -0.447260    0.060303
C       -1.460846    0.919833   -0.093744
C       -2.518888    1.869701   -0.018171
C       -3.838689    1.473541    0.170747
C       -4.181766    0.125791    0.300068
H       -3.406934   -1.879503    0.343538
H       -2.292795    2.925965   -0.106149
H       -4.612844    2.236324    0.221893
H       -5.212539   -0.180392    0.449295
C        0.187361    2.646425   -0.475875
H        1.242102    2.737192   -0.740158
H       -0.393689    3.118928   -1.285561
H        0.015380    3.242383    0.438724
C       -0.726981   -2.301285    1.211253
H        0.131590   -2.978657    1.156522
H       -0.625308   -1.662117    2.090597
H       -1.639101   -2.906312    1.315587
N       -0.157023    1.251537   -0.319359
N       -0.759785   -1.453429   -0.002319
C       -0.891710   -2.294949   -1.215246
H       -0.044690   -2.986471   -1.274676
H       -1.823789   -2.878474   -1.202066
H       -0.889969   -1.650228   -2.096152
Pd       1.155855   -0.273680   -0.115500
C        3.491110   -0.835546   -0.106602
C        2.999515    0.590323   -0.151661
H        3.993420   -1.170420   -1.018267
H        4.096791   -1.071551    0.774464
H        2.608824   -1.579222   -0.008728
H        3.160793    1.076548   -1.117929
C        3.360938    1.484964    1.019132
H        3.170409    0.992169    1.979562
H        4.426488    1.764626    0.994043
H        2.780945    2.413220    1.000053

29
Pd-I-t_085, G=-684.692914 a.u.
C        3.664670   -1.802083   -0.090845
C        2.270688   -1.849160   -0.154094
C        1.290026   -0.839161   -0.100038
C        4.508424   -0.709174    0.049449
C        1.538215    0.621457    0.044556
C        4.107467    0.629727    0.160980
C        2.843512    1.195305    0.159486
H        4.152841   -2.772996   -0.162944
H        1.827681   -2.835731   -0.266487
H        5.577127   -0.905372    0.076402
H        4.919079    1.348882    0.266357
O        0.061767   -1.234301   -0.186183
N        0.432039    1.357759    0.060166
C        0.520988    2.800902    0.195505
H        1.089706    3.263483   -0.626442
H       -0.486757    3.221081    0.181575
H        0.998718    3.103412    1.140789
H        2.847373    2.274698    0.264351
Pd      -1.373274    0.233216   -0.116539
C       -3.706538    0.534273   -0.176467
C       -3.113234   -0.828712   -0.276712
H       -4.223116    0.885755   -1.073103
H       -4.305182    0.711211    0.721623
H       -2.856059    1.353649   -0.061270
H       -3.154636   -1.270106   -1.275439
C       -3.344427   -1.828528    0.834562
H       -3.271353   -1.360725    1.823294
H       -4.340381   -2.292464    0.756899
H       -2.601608   -2.631697    0.785203

31
Pd-I-t_086, G=-685.849794 a.u.
C        2.746756   -1.618852   -0.019633
C        1.655434   -0.768469   -0.032175
C        1.762795    0.651367    0.058311
C        3.090031    1.146917    0.156208
C        4.194467    0.294529    0.166438
C        4.042417   -1.086752    0.080165
H        2.615398   -2.693387   -0.087600
H        3.246497    2.217430    0.225392
H        5.190188    0.725695    0.243137
H        4.901008   -1.750815    0.087059
C        0.787394    2.845137    0.130615
H       -0.197851    3.320084    0.108308
H        1.287278    3.167720    1.061485
H        1.374256    3.261095   -0.708018
C        0.114020   -2.635469   -0.332037
H       -0.961808   -2.774675   -0.430652
H        0.619062   -2.970550   -1.245169
H        0.484586   -3.207793    0.526131
N        0.632638    1.409670    0.049199
O        0.326185   -1.241091   -0.132067
Pd      -1.149121    0.340846   -0.113552
C       -3.413555    0.880787   -0.282752
C       -3.030990   -0.545106   -0.218911
H       -3.814649    1.222894   -1.238904
H       -4.008507    1.246266    0.558878
H       -2.439187    1.588985   -0.178074
H       -3.113151   -1.085827   -1.165247
C       -3.415529   -1.357169    0.997906
H       -3.253015   -0.794625    1.924745
H       -4.476925   -1.649695    0.968131
H       -2.830996   -2.282219    1.061112

35
Pd-I-t_087, G=-991.917351 a.u.
C        3.302921    0.388569    0.213818
C        1.927284    0.185397    0.059481
C        1.379112   -1.132521   -0.083477
C        2.322033   -2.205556   -0.038301
C        3.681160   -1.971956    0.119023
C        4.198956   -0.676506    0.244785
H        3.681654    1.404983    0.314403
H        1.976771   -3.228850   -0.120554
H        4.355861   -2.825412    0.148329
H        5.264181   -0.507456    0.368722
C       -0.410907   -2.691553   -0.470939
H       -1.470875   -2.698046   -0.722365
H        0.124179   -3.176173   -1.304434
H       -0.272333   -3.330992    0.419093
C        1.052739    2.573704    1.515600
H        0.402980    3.455565    1.507663
H        0.828054    1.983287    2.408406
H        2.096339    2.903682    1.564643
N        0.040109   -1.328698   -0.264963
C        1.268953    2.667446   -1.356210
H        0.624571    3.552801   -1.387248
H        2.308558    2.988572   -1.227584
H        1.179208    2.137525   -2.308739
P        0.732892    1.540102    0.012379
Pd      -1.272036    0.262189   -0.133614
C       -3.595843    0.748269   -0.179778
C       -3.139690   -0.671897   -0.153026
H       -4.060496    1.065924   -1.116440
H       -4.200879    1.049003    0.681385
H       -2.686492    1.499294   -0.091866
H       -3.263015   -1.201878   -1.099936
C       -3.476762   -1.505332    1.066129
H       -3.288464   -0.954806    1.995329
H       -4.537793   -1.803106    1.067115
H       -2.882259   -2.423641    1.096721

29
Pd-I-t_088, G=-1007.679716 a.u.
C        4.170463    0.911714    0.192915
C        4.712824   -0.384269    0.078785
C        3.990388   -1.550076   -0.057302
C        2.860326    1.335098    0.180656
C        2.594385   -1.728564   -0.113623
C        1.604565    0.636182    0.046243
C        1.524651   -0.837610   -0.067944
H        4.901445    1.710720    0.308755
H        5.796503   -0.465021    0.106588
H        4.566352   -2.470980   -0.127981
H        2.755249    2.407588    0.292882
H        2.287249   -2.767597   -0.214296
S       -0.051649   -1.590995   -0.165008
N        0.459529    1.302302    0.030114
C        0.459733    2.756166    0.129892
H        1.025450    3.231690   -0.685355
H       -0.570171    3.113149    0.069956
H        0.879706    3.110199    1.083723
Pd      -1.409327    0.258047   -0.109673
C       -3.784491    0.823677   -0.221317
C       -3.264645   -0.595224   -0.245753
H       -4.272551    1.137870   -1.148590
H       -4.423907    1.042442    0.640396
H       -2.927575    1.581590   -0.106926
H       -3.365837   -1.076260   -1.222015
C       -3.676675   -1.506967    0.894506
H       -3.505490   -1.038078    1.870747
H       -4.746528   -1.764820    0.833050
H       -3.110303   -2.443599    0.871024

31
Pd-I-t_089, G=-1008.857841 a.u.
C       -1.755127   -0.717329   -0.182113
C       -1.786177    0.707894   -0.038072
C       -3.093251    1.285211   -0.116477
C       -4.222613    0.510960   -0.340086
C       -4.149119   -0.880023   -0.501902
C       -2.895941   -1.483369   -0.424990
H       -3.203697    2.357996   -0.006685
H       -5.190236    1.005584   -0.397959
H       -5.039261   -1.471882   -0.689571
H       -2.795957   -2.559235   -0.553757
N       -0.643872    1.407550    0.149446
C       -0.749623    2.845712    0.294941
H       -1.373738    3.144079    1.155347
H        0.246548    3.268550    0.456254
H       -1.175314    3.337134   -0.597732
S       -0.172078   -1.547259   -0.057384
C       -0.196348   -2.150101    1.686242
H       -0.972213   -2.914716    1.772957
H        0.781296   -2.587476    1.904761
H       -0.403055   -1.322272    2.365370
Pd       1.186996    0.352790    0.069329
C        3.507588    0.989445    0.132695
C        3.091200   -0.443805   -0.030542
H        4.013818    1.212639    1.075580
H        4.071236    1.391494   -0.715236
H        2.583672    1.696972    0.168691
H        3.283066   -1.060695    0.851940
C        3.448609   -1.139607   -1.329108
H        3.167720   -0.536197   -2.200664
H        4.531359   -1.332229   -1.396409
H        2.938098   -2.104713   -1.413529

31
Pd-I-t_090, G=-1070.649109 a.u.
C        1.768520   -0.965674   -0.071455
C        1.871463    0.422598    0.057953
C        3.166553    0.949786    0.177147
C        4.291226    0.128366    0.167513
C        4.148499   -1.253494    0.036554
C        2.876621   -1.809113   -0.084563
H        3.297529    2.022301    0.278763
H        5.277896    0.570241    0.261987
H        5.018860   -1.901539    0.027814
H        2.743388   -2.880650   -0.187730
N        0.702005    1.308579    0.068210
C        0.761256    2.253228   -1.087515
H       -0.131672    2.882935   -1.075551
H        1.645369    2.900520   -1.038118
H        0.789229    1.683839   -2.018766
C        0.638324    2.069170    1.352128
H       -0.257890    2.694235    1.347909
H        0.584827    1.366638    2.186267
H        1.513398    2.716643    1.486315
Cl       0.177684   -1.762121   -0.232316
Pd      -1.282948    0.189655   -0.114499
C       -3.579771    0.803267   -0.224000
C       -3.176645   -0.623749   -0.258839
H       -4.014794    1.181097   -1.151829
H       -4.164594    1.090574    0.653666
H       -2.626608    1.493492   -0.111090
H       -3.216961   -1.098374   -1.242190
C       -3.516286   -1.530135    0.894512
H       -3.346489   -1.049749    1.864586
H       -4.581978   -1.801977    0.845716
H       -2.947113   -2.463860    0.854494

31
Pd-I-t_091, G=-710.283220 a.u.
C        1.601486   -1.032520   -0.115167
C        1.828189    0.331525    0.051215
C        3.165770    0.735238    0.170973
C        4.202615   -0.195772    0.123866
C        3.925286   -1.554570   -0.044923
C        2.604386   -1.985384   -0.167245
H        3.400010    1.786935    0.301818
H        5.229312    0.142332    0.218992
H        4.731248   -2.280104   -0.082103
H        2.347021   -3.030665   -0.300087
N        0.714058    1.283255    0.094127
C        0.817876    2.257746   -1.032234
H       -0.044522    2.927963   -1.000118
H        1.732745    2.859072   -0.962158
H        0.820435    1.716901   -1.980778
C        0.695678    2.009445    1.398249
H       -0.168774    2.677428    1.417957
H        0.614058    1.288118    2.213866
H        1.604108    2.607685    1.540750
F        0.295933   -1.488551   -0.239372
Pd      -1.255947    0.160608   -0.122764
C       -3.586528    0.547011   -0.195400
C       -3.061155   -0.825729   -0.298402
H       -4.063418    0.934032   -1.098332
H       -4.161778    0.760174    0.708724
H       -2.672844    1.315912   -0.078959
H       -3.044494   -1.256783   -1.302994
C       -3.241977   -1.815055    0.817443
H       -3.177934   -1.346198    1.805378
H       -4.235615   -2.282874    0.737923
H       -2.507549   -2.625315    0.752466

33
Pd-I-t_092, G=-724.353153 a.u.
C       -3.560163   -1.941238    0.210352
C       -2.248166   -1.862091    0.598242
C       -1.267542   -0.819918    0.423349
C       -4.351130   -0.987331   -0.481938
C       -1.578369    0.538284   -0.031599
C       -3.982153    0.283091   -0.846168
C       -2.758157    0.962690   -0.597894
H       -4.057947   -2.879924    0.442072
H       -1.819569   -2.738145    1.078255
H       -5.360510   -1.298405   -0.737072
H       -4.733208    0.878036   -1.359208
O       -0.070819   -1.131550    0.719153
N       -0.476496    1.471625    0.150504
C       -0.467629    1.960862    1.565433
H       -0.425906    1.113230    2.251573
H        0.416417    2.583767    1.718285
H       -1.368433    2.554231    1.772557
H       -2.777491    1.999902   -0.915916
C       -0.447014    2.622549   -0.780523
H        0.501072    3.145155   -0.638157
H       -0.503733    2.265554   -1.811044
H       -1.256346    3.341453   -0.593133
Pd       1.443075    0.172669    0.054305
C        3.742900    0.244435   -0.449508
C        3.115051   -0.998410    0.069067
H        4.465232    0.712001    0.223251
H        4.120382    0.175102   -1.472615
H        2.932310    1.103909   -0.550767
H        3.315910   -1.218858    1.120227
C        2.993740   -2.218783   -0.805594
H        2.749028   -1.963877   -1.842307
H        3.945829   -2.770328   -0.813077
H        2.229334   -2.899374   -0.417029

31
Pd-I-t_093, G=-685.888762 a.u.
C        3.730861   -1.699806   -0.053946
C        2.387939   -2.034863   -0.162894
C        1.377491   -1.042804   -0.114544
C        1.795440    0.301950    0.047629
C        3.150995    0.625647    0.155380
C        4.128738   -0.365996    0.106335
H        4.480672   -2.486750   -0.094591
H        2.071972   -3.066443   -0.287838
H        3.449498    1.664476    0.278879
H        5.179384   -0.104890    0.191050
O        0.108209   -1.398229   -0.219284
N        0.750184    1.338279    0.095992
C        0.763153    2.062626    1.387964
H        1.700766    2.618264    1.535307
H       -0.070611    2.771633    1.414329
H        0.648543    1.343470    2.201464
C        0.883021    2.292926   -1.029006
H        1.826684    2.855376   -0.976892
H        0.853600    1.741034   -1.970647
H        0.050477    3.003443   -1.002195
Pd      -1.174614    0.171880   -0.118866
C       -3.527589    0.556574   -0.165870
C       -2.936111   -0.814870   -0.305180
H       -4.058637    0.919484   -1.050215
H       -4.128020    0.700087    0.737407
H       -2.686217    1.358852   -0.040069
H       -2.986336   -1.224885   -1.317028
C       -3.193665   -1.849623    0.767757
H       -3.136097   -1.416790    1.773266
H       -4.190614   -2.303884    0.654846
H       -2.451390   -2.651620    0.701350

35
Pd-I-t_094, G=-725.544507 a.u.
C       -2.639357    1.807796    0.018710
C       -1.586023    0.896580   -0.069625
C       -1.817000   -0.482785    0.064480
C       -3.127108   -0.922320    0.274990
C       -4.186157   -0.019941    0.363474
C       -3.937768    1.344488    0.236489
H       -2.464572    2.872277   -0.073926
H       -3.326571   -1.984903    0.369840
H       -5.194535   -0.383898    0.530341
H       -4.750434    2.060518    0.306255
C       -0.823138   -2.230954   -1.296385
H        0.034154   -2.904368   -1.375879
H       -1.744283   -2.827429   -1.303644
H       -0.832205   -1.555621   -2.154352
C       -0.026082    2.693938   -0.603748
H        1.032693    2.764396   -0.844592
H       -0.624456    2.992172   -1.468867
H       -0.256663    3.324294    0.259718
N       -0.704071   -1.434553   -0.040275
C       -0.654778   -2.344787    1.139247
H       -1.544564   -2.982885    1.201898
H        0.223779   -2.988619    1.050743
H       -0.578258   -1.750954    2.052256
O       -0.271782    1.307545   -0.292227
Pd       1.226205   -0.271708   -0.106396
C        3.522316   -0.776865   -0.079030
C        3.083275    0.633927   -0.115206
H        4.011568   -1.138794   -0.985400
H        4.054354   -1.074891    0.827875
H        2.569719   -1.501027   -0.028249
H        3.183168    1.129218   -1.084523
C        3.313856    1.523969    1.079096
H        3.126773    1.003385    2.024631
H        4.358918    1.868288    1.092925
H        2.686544    2.420641    1.041949

39
Pd-I-t_095, G=-1031.601871 a.u.
C        1.524446   -1.053805   -0.048259
C        1.951742    0.284366   -0.000732
C        3.327695    0.564016   -0.050027
C        4.268556   -0.456574   -0.146222
C        3.836355   -1.782850   -0.186539
C        2.475743   -2.078880   -0.132976
H        3.667460    1.595490   -0.015578
H        5.327421   -0.221248   -0.187584
H        4.556603   -2.592201   -0.256673
H        2.168894   -3.118844   -0.153388
N        0.083968   -1.411274    0.042383
P        0.709281    1.623504    0.124865
C       -0.296106   -2.355566   -1.052293
H        0.264650   -3.294528   -0.990532
H       -1.358530   -2.584021   -0.966178
H       -0.101543   -1.884297   -2.017103
C       -0.166091   -2.050185    1.371786
H       -1.224876   -2.294899    1.461986
H        0.424529   -2.968076    1.480300
H        0.113112   -1.353399    2.163961
C        1.156932    2.833404   -1.194680
H        0.476127    3.688930   -1.138579
H        2.183862    3.196668   -1.085923
H        1.045477    2.366560   -2.177284
C        1.115860    2.520376    1.686624
H        2.152556    2.872651    1.690502
H        0.449487    3.382876    1.789305
H        0.960723    1.861038    2.545122
Pd      -1.282269    0.341678   -0.098749
C       -3.530203    0.922372   -0.472558
C       -3.202824   -0.513668   -0.428927
H       -3.824049    1.306836   -1.451446
H       -4.190454    1.271685    0.325345
H       -2.557833    1.607987   -0.260354
H       -3.148644   -1.002962   -1.403314
C       -3.766941   -1.370422    0.677680
H       -3.666038   -0.897366    1.661203
H       -4.839604   -1.548418    0.509500
H       -3.292928   -2.356834    0.712255

33
Pd-I-t_096, G=-1047.329463 a.u.
C        3.921504   -1.751379   -0.034009
C        2.555239   -1.876787   -0.128276
C        1.487020   -0.915897   -0.096307
C        4.705758   -0.583621    0.125214
C        1.687619    0.508720    0.042896
C        4.241538    0.706144    0.214513
C        2.900142    1.161330    0.170966
H        4.475212   -2.685328   -0.089488
H        2.200880   -2.897850   -0.246442
H        5.781544   -0.728065    0.178911
H        4.986876    1.488375    0.330870
N        0.491202    1.371649    0.039484
C        0.491779    2.267104   -1.153984
H        0.533879    1.661182   -2.061480
H       -0.434746    2.845463   -1.156271
H        1.336934    2.968546   -1.147571
H        2.823577    2.241684    0.256420
C        0.384849    2.163629    1.298445
H       -0.551711    2.725048    1.275398
H        0.370511    1.484146    2.153125
H        1.208364    2.879932    1.418933
S       -0.066623   -1.630109   -0.241496
Pd      -1.481081    0.185087   -0.103076
C       -3.853499    0.676976   -0.156520
C       -3.309819   -0.722783   -0.237277
H       -4.364555    1.008945   -1.063819
H       -4.464761    0.859945    0.731755
H       -3.004203    1.452602   -0.046310
H       -3.370660   -1.170334   -1.231874
C       -3.638147   -1.688819    0.877771
H       -3.482094   -1.246028    1.867670
H       -4.694791   -1.989544    0.812652
H       -3.036882   -2.600231    0.805991

31
Pd-I-t_097, G=-1008.885291 a.u.
C        1.648681   -0.999286   -0.075528
C        1.880051    0.383636    0.053537
C        3.188400    0.872537    0.159910
C        4.282705    0.011916    0.141290
C        4.062993   -1.362932    0.013172
C        2.768503   -1.856416   -0.093433
H        3.357935    1.941590    0.258435
H        5.290247    0.408757    0.224858
H        4.903464   -2.052080   -0.003846
H        2.599940   -2.925000   -0.193184
N        0.745966    1.324978    0.074800
C        0.817980    2.261307   -1.073668
H       -0.061575    2.912456   -1.063115
H        1.718735    2.890805   -1.035982
H        0.825200    1.685639   -2.001286
C        0.705603    2.075729    1.353541
H       -0.175701    2.724439    1.362010
H        0.634726    1.366106    2.180176
H        1.599493    2.700466    1.493867
S        0.035354   -1.722106   -0.214396
Pd      -1.222683    0.204178   -0.105166
C       -3.618345    0.800551   -0.215653
C       -3.077968   -0.615586   -0.270941
H       -4.108867    1.122907   -1.139192
H       -4.272734    0.980801    0.644021
H       -2.779706    1.563310   -0.076322
H       -3.167427   -1.071942   -1.259997
C       -3.501786   -1.560288    0.837664
H       -3.350995   -1.117269    1.829062
H       -4.569180   -1.819805    0.747811
H       -2.928471   -2.491500    0.797692

35
Pd-I-t_098, G=-1048.545210 a.u.
C        1.710005    0.831146   -0.187157
C        1.865979   -0.558987   -0.066030
C        3.162073   -1.088808   -0.119197
C        4.270576   -0.262593   -0.293747
C        4.103326    1.116469   -0.429244
C        2.822522    1.660125   -0.383776
H        3.312501   -2.159600   -0.026094
H        5.263455   -0.699691   -0.332866
H        4.961284    1.763971   -0.579332
H        2.680324    2.729667   -0.508502
N        0.710379   -1.450905    0.102894
C        0.789555   -2.171603    1.405828
H       -0.100705   -2.794912    1.521068
H        1.676226   -2.815469    1.462644
H        0.826716   -1.445259    2.220265
C        0.637142   -2.430084   -1.020711
H       -0.256568   -3.046454   -0.893832
H        0.571259   -1.889943   -1.967303
H        1.513123   -3.090102   -1.046430
S        0.087946    1.619935   -0.145277
C        0.115594    2.428517    1.510640
H        0.894130    3.194380    1.509454
H       -0.859779    2.901229    1.646738
H        0.296431    1.698631    2.300100
Pd      -1.253511   -0.290954    0.068864
C       -3.574882   -0.916269    0.200772
C       -3.148734    0.508971    0.022519
H       -4.061945   -1.124337    1.156419
H       -4.152514   -1.314651   -0.638058
H       -2.657065   -1.629992    0.229551
H       -3.266754    1.128946    0.914599
C       -3.505645    1.216558   -1.263999
H       -3.281330    0.606830   -2.146359
H       -4.583622    1.436640   -1.282346
H       -2.978494    2.170733   -1.358632

25
Pd-I-t_099, G=-1050.044732 a.u.
C       -3.632803    1.850056   -0.143963
C       -4.589744    0.810627   -0.006102
C       -4.344117   -0.533794    0.127641
C       -2.264055    1.783570   -0.178476
C       -3.092717   -1.201008    0.159968
C       -1.347231    0.669319   -0.089677
C       -1.817091   -0.699932    0.068042
H       -4.047400    2.850952   -0.236745
H       -5.631202    1.120583   -0.007296
H       -5.208133   -1.185549    0.222232
H       -1.728529    2.722302   -0.293810
H       -3.158281   -2.279651    0.275897
O       -0.117051    0.961598   -0.156749
Cl      -0.544131   -1.928128    0.159130
Pd       1.541324   -0.345611   -0.090975
C        3.900475   -0.306723   -0.194207
C        3.102735    0.944645   -0.299562
H        4.449533   -0.572852   -1.100348
H        4.522447   -0.373573    0.701554
H        3.191168   -1.238277   -0.073686
H        2.998909    1.351581   -1.308371
C        3.147880    1.982336    0.787200
H        3.201830    1.538810    1.786565
H        4.039612    2.613239    0.651028
H        2.275801    2.641342    0.731397

25
Pd-I-t_100, G=-689.684655 a.u.
C       -3.720912    1.610505   -0.148131
C       -4.599578    0.507267    0.015584
C       -4.266767   -0.818086    0.170855
C       -2.348232    1.652470   -0.195128
C       -2.972456   -1.393589    0.203948
C       -1.371027    0.602359   -0.094567
C       -1.757228   -0.780841    0.090276
H       -4.211855    2.575017   -0.253532
H       -5.659545    0.745832    0.017580
H       -5.086122   -1.522255    0.283253
H       -1.884998    2.626265   -0.330926
H       -2.920501   -2.471463    0.337631
O       -0.144988    0.923794   -0.171776
F       -0.684709   -1.622101    0.163458
Pd       1.470097   -0.424146   -0.073059
C        3.829887   -0.555749   -0.156152
C        3.108468    0.741424   -0.310263
H        4.376898   -0.874689   -1.046591
H        4.438395   -0.627471    0.748367
H        3.070064   -1.435595   -0.022657
H        3.039067    1.119513   -1.333429
C        3.221230    1.813298    0.737039
H        3.239770    1.406410    1.752953
H        4.156810    2.372440    0.581447
H        2.399543    2.530925    0.648941

29
Pd-I-t_101, G=-704.945860 a.u.
C        3.625206   -1.893513   -0.104037
C        4.533605   -0.817933    0.022535
C        4.221025    0.517507    0.128977
C        2.251282   -1.877859   -0.151148
C        2.951262    1.143017    0.139007
C        1.304795   -0.802288   -0.090156
C        1.684416    0.606356    0.046315
H        4.076679   -2.880246   -0.175210
H        5.588257   -1.077730    0.036785
H        5.058656    1.204062    0.219003
H        1.751945   -2.837623   -0.253721
H        3.002151    2.221485    0.236012
O        0.577879    1.410345    0.077219
O        0.076949   -1.128543   -0.160941
C        0.708795    2.841294    0.205067
H        1.198159    3.096573    1.149371
H        1.262908    3.250886   -0.644358
H       -0.309951    3.224848    0.201268
Pd      -1.477617    0.263983   -0.106454
C       -3.829083    0.456433   -0.181929
C       -3.148361   -0.866288   -0.282732
H       -4.366598    0.760713   -1.082949
H       -4.431699    0.587906    0.719884
H       -3.036262    1.317802   -0.081530
H       -3.106948   -1.293094   -1.287937
C       -3.291555   -1.887301    0.813460
H       -3.287066   -1.433317    1.809651
H       -4.244820   -2.423954    0.692595
H       -2.491978   -2.632503    0.755639

27
Pd-I-t_102, G=-932.399548 a.u.
C        3.635521   -1.971690   -0.067688
C        2.292268   -2.199343   -0.118825
C        1.368602   -1.093827   -0.085604
C        1.934596    0.281414    0.023818
C        3.363520    0.446256    0.069895
C        4.183439   -0.640249    0.026062
H        4.322403   -2.812785   -0.099594
H        1.874984   -3.197629   -0.193084
H        3.782316    1.444615    0.142884
H        5.260871   -0.516415    0.062692
O        0.122877   -1.311534   -0.150493
C        1.577731    3.147928    0.220797
H        2.220929    3.324817   -0.648624
H        0.810885    3.925430    0.256903
H        2.185548    3.209813    1.130665
P        0.752953    1.509512    0.101007
Pd      -1.309801    0.300236   -0.095173
C       -3.684733    0.430515   -0.233866
C       -3.008293   -0.882187   -0.303710
H       -4.181315    0.740226   -1.156194
H       -4.312809    0.574959    0.648728
H       -2.887633    1.303492   -0.103020
H       -2.902370   -1.312848   -1.302000
C       -3.116554   -1.882299    0.812068
H       -3.157902   -1.406429    1.797431
H       -4.039055   -2.470096    0.687070
H       -2.279905   -2.587518    0.785234

33
Pd-I-t_103, G=-1010.994334 a.u.
C        3.468444   -2.335902   -0.109654
C        2.105617   -2.229845   -0.150448
C        1.231850   -1.072677   -0.098894
C        4.454242   -1.315012   -0.000930
C        1.701843    0.305245    0.024010
C        4.245970    0.036621    0.092428
C        3.006153    0.737216    0.103438
H        3.858048   -3.349435   -0.170052
H        1.540446   -3.154143   -0.238832
H        5.486877   -1.654257    0.009096
H        5.130070    0.664163    0.169380
O       -0.007482   -1.344787   -0.167914
C        0.773906    2.767642   -1.268396
H        0.715810    2.266183   -2.238559
H        0.043072    3.582883   -1.261067
H        1.773972    3.195222   -1.141888
H        3.135145    1.814862    0.191241
C        0.667060    2.532492    1.622146
H       -0.065575    3.343047    1.692917
H        0.540597    1.881617    2.491838
H        1.671588    2.967980    1.639794
P        0.333159    1.579421    0.075442
Pd      -1.555596    0.118803   -0.122932
C       -3.909464    0.108062   -0.240193
C       -3.191425   -1.175154   -0.290261
H       -4.415575    0.399315   -1.162728
H       -4.532594    0.259801    0.644467
H       -3.128839    1.026155   -0.122948
H       -3.089934   -1.626049   -1.279283
C       -3.254523   -2.152412    0.852772
H       -3.294851   -1.649623    1.825209
H       -4.155421   -2.778146    0.764840
H       -2.391001   -2.825178    0.837042

23
Pd-I-t_104, G=-949.345296 a.u.
C       -1.546399    0.808166   -0.106050
C       -1.946646   -0.647293    0.082716
C       -3.344916   -0.958950    0.165357
C       -4.272983    0.035431    0.082466
C       -3.892719    1.427712   -0.091698
C       -2.593411    1.807881   -0.181377
H       -3.637627   -1.995389    0.296644
H       -5.329645   -0.205479    0.147650
H       -4.681335    2.172039   -0.150892
H       -2.289717    2.840582   -0.313620
O       -0.346333    1.133432   -0.194993
S       -0.769952   -1.815205    0.192626
Pd       1.226290   -0.347104   -0.084051
C        3.587892   -0.472774   -0.212821
C        2.908603    0.835040   -0.322413
H        4.084175   -0.812690   -1.124454
H        4.212063   -0.594372    0.675827
H        2.788288   -1.342840   -0.057411
H        2.813048    1.239628   -1.332913
C        3.020872    1.865420    0.765904
H        3.037855    1.418235    1.765335
H        3.958475    2.428219    0.638313
H        2.203242    2.590878    0.707285

25
Pd-I-t_105, G=-988.278358 a.u.
C       -3.656271    1.779160   -0.138718
C       -4.562951    0.724938    0.020659
C       -4.240899   -0.618965    0.164512
C       -2.273175    1.749737   -0.190567
C       -2.987404   -1.238710    0.185522
C       -1.331356    0.681325   -0.103548
C       -1.678605   -0.739332    0.072553
H       -4.096373    2.769998   -0.236938
H       -5.618633    0.984081    0.033016
H       -5.082636   -1.299617    0.278436
H       -1.775194    2.707343   -0.322510
H       -3.023575   -2.318267    0.313254
O       -0.102109    1.040772   -0.191309
S       -0.390408   -1.897356    0.150547
Pd       1.444495   -0.335136   -0.099591
C        3.788621   -0.372680   -0.174308
C        3.072274    0.919815   -0.294221
H        4.325937   -0.694691   -1.069325
H        4.401851   -0.480446    0.724431
H        3.016709   -1.277620   -0.037657
H        3.039998    1.340366   -1.301511
C        3.174202    1.953141    0.802542
H        3.173648    1.491669    1.796656
H        4.098043    2.545212    0.708571
H        2.330231    2.649194    0.749919

29
Pd-I-t_106, G=-1027.931277 a.u.
C       -3.575568   -1.999791    0.376902
C       -4.508610   -1.033657   -0.090903
C       -4.243550    0.247186   -0.503837
C       -2.215626   -1.910653    0.501131
C       -2.987999    0.912044   -0.559619
C       -1.289830   -0.835274    0.205403
C       -1.717485    0.489099   -0.236348
H       -4.006590   -2.953293    0.672780
H       -5.547062   -1.353170   -0.118664
H       -5.091130    0.842871   -0.831773
H       -1.696042   -2.787614    0.878652
H       -3.049289    1.934419   -0.926847
O       -0.066103   -1.121802    0.371453
S       -0.411157    1.729733   -0.464029
C       -0.639348    2.761790    1.046295
H       -0.506884    2.166163    1.950503
H        0.126810    3.539367    0.997018
H       -1.627273    3.226173    1.026926
Pd       1.524829    0.220363   -0.006642
C        3.881694    0.203081   -0.021628
C        3.129398   -1.026050    0.320715
H        4.461200    0.633389    0.797996
H        4.455176    0.147352   -0.950044
H        3.131986    1.097001   -0.261642
H        3.090837   -1.273875    1.383803
C        3.132150   -2.216316   -0.600499
H        3.117234   -1.924721   -1.656005
H        4.040107   -2.814904   -0.432200
H        2.274775   -2.865931   -0.397786

23
Pd-I-t_107, G=-1011.579049 a.u.
C       -1.885754    0.627889   -0.059658
C       -1.770079   -0.775524    0.089319
C       -3.021418   -1.440954    0.229023
C       -4.227693   -0.755119    0.216632
C       -4.274263    0.638275    0.064877
C       -3.078030    1.339947   -0.075722
H       -2.988379   -2.520308    0.346500
H       -5.154139   -1.313769    0.327097
H       -5.220545    1.169822    0.055849
H       -3.069575    2.419259   -0.195831
O       -0.644948   -1.437930    0.102513
Cl      -0.342257    1.555310   -0.244487
Pd       1.153208   -0.365472   -0.098737
C        3.414691   -1.076933   -0.169668
C        3.066630    0.368980   -0.254138
H        3.848129   -1.501858   -1.077930
H        3.988853   -1.357686    0.717742
H        2.440909   -1.728438   -0.041030
H        3.174435    0.810251   -1.248293
C        3.469768    1.289582    0.874645
H        3.247045    0.851267    1.854630
H        4.550391    1.498710    0.844038
H        2.950161    2.250769    0.803462

23
Pd-I-t_108, G=-651.206078 a.u.
C       -1.729497    0.681741   -0.114003
C       -1.748057   -0.710417    0.108606
C       -3.050879   -1.248154    0.266695
C       -4.185534   -0.442980    0.200806
C       -4.093722    0.936010   -0.024390
C       -2.828849    1.511068   -0.185992
H       -3.129115   -2.317472    0.441190
H       -5.163998   -0.900229    0.327709
H       -4.983641    1.555318   -0.074083
H       -2.694321    2.574026   -0.363256
O       -0.661158   -1.446315    0.164295
F       -0.449917    1.264797   -0.277586
Pd       1.105337   -0.344487   -0.095180
C        3.397842   -0.825780   -0.120832
C        2.940255    0.567149   -0.301967
H        3.865390   -1.286687   -0.993335
H        3.961553   -1.019403    0.795269
H        2.451244   -1.551838    0.034915
H        2.994962    0.950689   -1.324077
C        3.196013    1.598889    0.768541
H        3.060546    1.183454    1.773885
H        4.224401    1.986684    0.705115
H        2.520554    2.454059    0.654074

27
Pd-I-t_109, G=-666.474402 a.u.
C        2.436788   -1.895254   -0.141982
C        1.427082   -0.914125   -0.094427
C        1.853953    0.431805    0.047362
C        3.197069    0.778230    0.138772
C        4.175548   -0.222635    0.089755
C        3.785910   -1.554326   -0.050521
H        2.123077   -2.929258   -0.251475
H        3.496571    1.815409    0.246969
H        5.224883    0.047326    0.160759
H        4.537202   -2.339231   -0.090115
O        0.148349   -1.260692   -0.177677
O        0.807906    1.365510    0.084625
C        1.129581    2.741560    0.236501
H        0.180069    3.278723    0.245260
H        1.660955    2.916473    1.179728
H        1.743940    3.093488   -0.600902
Pd      -1.172186    0.277336   -0.108286
C       -3.541404    0.613836   -0.153876
C       -2.893448   -0.737450   -0.291818
H       -4.098980    0.940307   -1.036144
H       -4.140267    0.730443    0.753889
H       -2.737918    1.442830   -0.046523
H       -2.925481   -1.148013   -1.304429
C       -3.116421   -1.784703    0.775379
H       -3.089238   -1.354305    1.782590
H       -4.092062   -2.278083    0.644045
H       -2.340167   -2.553750    0.711072

31
Pd-I-t_110, G=-972.530111 a.u.
C        3.506832   -2.204114   -0.069203
C        2.132516   -2.357995   -0.155596
C        1.263935   -1.233863   -0.110308
C        1.864686    0.051906    0.025795
C        3.261811    0.180025    0.110640
C        4.091555   -0.933266    0.064782
H        4.142325   -3.086466   -0.106950
H        1.680764   -3.340158   -0.259993
H        3.703732    1.170188    0.214073
H        5.169963   -0.823398    0.131038
O       -0.036429   -1.436370   -0.194221
C        1.125238    2.401506    1.614384
H        2.182766    2.686915    1.640263
H        0.512089    3.307628    1.667457
H        0.906182    1.781607    2.488385
C        1.255440    2.618785   -1.252373
H        2.309398    2.896288   -1.139879
H        1.119538    2.139028   -2.225795
H        0.644207    3.527327   -1.223293
P        0.712523    1.451067    0.079063
Pd      -1.310041    0.188945   -0.124667
C       -3.674153    0.406523   -0.180122
C       -3.045599   -0.933300   -0.294490
H       -4.207491    0.748113   -1.070971
H       -4.269083    0.558986    0.724876
H       -2.846323    1.256889   -0.069101
H       -3.038564   -1.358503   -1.299982
C       -3.192199   -1.954952    0.806889
H       -3.193013   -1.487009    1.798352
H       -4.129706   -2.523814    0.704814
H       -2.361686   -2.667650    0.766827

25
Pd-I-t_111, G=-988.289946 a.u.
C       -4.051483    1.273600   -0.036665
C       -4.715907    0.068180    0.108887
C       -4.124700   -1.203311    0.211601
C       -2.672733    1.528591   -0.116348
C       -2.791818   -1.557133    0.192983
C       -1.561448    0.683817   -0.077186
C       -1.589102   -0.784030    0.065927
H       -4.678913    2.160641   -0.099585
H       -5.801700    0.104529    0.148434
H       -4.818659   -2.034782    0.322355
H       -2.419288    2.580966   -0.230311
H       -2.568834   -2.617067    0.289487
O       -0.500124   -1.439402    0.082457
S        0.001116    1.458101   -0.212552
Pd       1.379020   -0.392917   -0.090802
C        3.741871   -1.012625   -0.161225
C        3.235793    0.410718   -0.250182
H        4.243587   -1.362985   -1.067886
H        4.365766   -1.199511    0.718669
H        2.878368   -1.755678   -0.035503
H        3.340659    0.848263   -1.246626
C        3.649565    1.369794    0.848863
H        3.474514    0.946547    1.844691
H        4.721293    1.614455    0.774791
H        3.091184    2.308803    0.779640

27
Pd-I-t_112, G=-989.471458 a.u.
C       -1.900679    0.299610   -0.253957
C       -1.395363   -0.945315    0.211995
C       -2.349675   -1.975866    0.424987
C       -3.698683   -1.774136    0.176666
C       -4.174592   -0.542380   -0.299932
C       -3.264860    0.485656   -0.518710
H       -1.979890   -2.930963    0.786424
H       -4.396555   -2.590514    0.349267
H       -5.230898   -0.395457   -0.503598
H       -3.603275    1.446312   -0.900223
O       -0.124567   -1.194042    0.450815
S       -0.752260    1.646720   -0.536336
C       -0.962512    2.649671    0.994754
H       -0.254871    3.481854    0.941533
H       -1.982508    3.039344    1.030583
H       -0.760191    2.042498    1.878704
Pd       1.246299    0.253395   -0.021165
C        3.623937    0.375086   -0.077237
C        2.909272   -0.858030    0.372615
H        4.218041    0.868888    0.696425
H        4.197680    0.253975   -1.000425
H        2.858813    1.217398   -0.366660
H        2.929827   -1.030498    1.451173
C        2.991725   -2.126588   -0.442859
H        2.971537   -1.921676   -1.519268
H        3.917952   -2.679858   -0.222571
H        2.145873   -2.778883   -0.202879

27
Pd-I-t_113, G=-1051.235064 a.u.
C        4.306357    0.257212    0.376385
C        3.188298    1.089198    0.290554
C        1.925265    0.547202    0.034423
C        1.826970   -0.840962   -0.126718
C        2.932227   -1.678248   -0.041682
C        4.186037   -1.121077    0.211900
H        5.276621    0.700307    0.576176
H        3.309516    2.156600    0.426872
H        2.812093   -2.748306   -0.173581
H        5.055698   -1.765735    0.280147
O        0.775800    1.309578   -0.063075
C        0.915459    2.747179   -0.035144
H       -0.082089    3.145158   -0.215165
H        1.277503    3.076040    0.942932
H        1.592829    3.074252   -0.828404
Cl       0.250545   -1.603703   -0.469287
Pd      -1.301776    0.284032   -0.108159
C       -3.613743    0.856783    0.030757
C       -3.168110   -0.553330   -0.130864
H       -4.158127    1.260427   -0.826104
H       -4.118206    1.064026    0.977859
H       -2.685977    1.570526    0.082719
H       -3.278158   -0.968245   -1.136297
C       -3.371790   -1.541845    0.983062
H       -3.147427   -1.115376    1.966610
H       -4.427330   -1.856142    0.993113
H       -2.772738   -2.445334    0.834893

27
Pd-I-t_114, G=-690.866865 a.u.
C        4.263144   -0.038841    0.112858
C        3.220610    0.892997    0.159692
C        1.898975    0.457330    0.053357
C        1.674696   -0.912327   -0.097041
C        2.685812   -1.849428   -0.146326
C        4.005549   -1.400231   -0.038706
H        5.285671    0.314468    0.196574
H        3.448238    1.945387    0.277802
H        2.439874   -2.899159   -0.266037
H        4.820408   -2.115119   -0.074289
O        0.786458    1.281733    0.085260
F        0.359697   -1.352231   -0.203493
C        1.006368    2.700747    0.232603
H        0.017663    3.157035    0.230440
H        1.510641    2.907629    1.180661
H        1.594199    3.080211   -0.607837
Pd      -1.266592    0.254266   -0.114363
C       -3.613256    0.614942   -0.180010
C       -3.038374   -0.745920   -0.281194
H       -4.121394    0.965543   -1.081321
H       -4.190799    0.803137    0.728118
H       -2.739286    1.406341   -0.088217
H       -3.010521   -1.177596   -1.286002
C       -3.195218   -1.740654    0.830841
H       -3.149494   -1.274717    1.820772
H       -4.177674   -2.230701    0.739904
H       -2.443054   -2.534153    0.763046

35
Pd-I-t_115, G=-1012.206647 a.u.
C        3.251440   -1.360958   -0.091417
C        1.967602   -0.811508   -0.063162
C        1.790196    0.584588    0.017551
C        2.926610    1.406525    0.066974
C        4.209757    0.865425    0.039162
C        4.363306   -0.518213   -0.039723
H        3.401480   -2.431500   -0.151369
H        2.808116    2.485017    0.128598
H        5.077425    1.515528    0.079296
H        5.356470   -0.956273   -0.061414
C        0.001298    2.410135   -1.417940
H       -0.972767    2.907869   -1.433858
H        0.787619    3.171598   -1.386327
H        0.109757    1.821682   -2.332747
C        0.974598   -3.024684   -0.231290
H       -0.036871   -3.426762   -0.278368
H        1.514175   -3.276859   -1.148655
H        1.493133   -3.429060    0.642868
C        0.039888    2.427191    1.498725
H        0.811207    3.201754    1.436452
H       -0.941533    2.910111    1.535560
H        0.182499    1.851435    2.416870
O        0.824982   -1.596631   -0.113136
P        0.109596    1.300479    0.046138
Pd      -1.242822   -0.541832    0.083746
C       -3.589126   -1.232228    0.353145
C       -3.121849    0.209033    0.311653
H       -4.037206   -1.511476    1.310631
H       -4.252880   -1.488534   -0.477466
H       -2.728679   -1.970853    0.245487
H       -3.153316    0.704740    1.284892
C       -3.655782    1.076969   -0.806874
H       -3.513449    0.620053   -1.792022
H       -4.736471    1.230853   -0.668362
H       -3.190295    2.067181   -0.810201

29
Pd-I-t_116, G=-1027.923495 a.u.
C        3.963547   -1.646612   -0.046114
C        4.754619   -0.488604    0.061946
C        4.294974    0.809908    0.140501
C        2.587308   -1.765926   -0.099677
C        2.968785    1.285908    0.132646
C        1.533049   -0.808762   -0.065976
C        1.752961    0.620085    0.044574
H        4.505918   -2.587489   -0.095899
H        5.830997   -0.633410    0.085859
H        5.050881    1.586622    0.220471
H        2.225961   -2.787656   -0.185182
H        2.905747    2.364293    0.209239
O        0.597119    1.348136    0.059879
C        0.625159    2.790018    0.167448
H        1.089481    3.094305    1.109458
H        1.146768    3.227396   -0.688227
H       -0.419013    3.096863    0.156963
S       -0.039565   -1.505479   -0.165740
Pd      -1.514329    0.287010   -0.098394
C       -3.896969    0.756132   -0.199285
C       -3.317497   -0.632771   -0.262276
H       -4.417212    1.055081   -1.113061
H       -4.515451    0.928699    0.685604
H       -3.072314    1.549943   -0.105675
H       -3.333062   -1.083299   -1.257503
C       -3.641570   -1.605703    0.844336
H       -3.532040   -1.157086    1.837160
H       -4.686114   -1.937864    0.742036
H       -3.011515   -2.498338    0.788950

27
Pd-I-t_117, G=-989.473757 a.u.
C        4.327104    0.158161    0.114522
C        3.229032    1.021924    0.140349
C        1.935169    0.506700    0.052882
C        1.702374   -0.879029   -0.061280
C        2.826310   -1.720709   -0.085615
C        4.122374   -1.215557    0.001068
H        5.330835    0.567326    0.182433
H        3.396904    2.089088    0.227920
H        2.664669   -2.791340   -0.174332
H        4.967991   -1.897413   -0.020801
O        0.807644    1.329236    0.072355
C        0.994615    2.737132    0.195264
H       -0.003753    3.175889    0.193456
H        1.502003    2.983287    1.135005
H        1.569703    3.130230   -0.650839
S        0.085461   -1.608923   -0.168450
Pd      -1.221673    0.295799   -0.096805
C       -3.630101    0.866170   -0.218004
C       -3.050122   -0.537099   -0.270722
H       -4.142260    1.161416   -1.138819
H       -4.280103    1.028091    0.648017
H       -2.815275    1.649501   -0.098348
H       -3.114550   -0.993466   -1.261761
C       -3.456987   -1.496570    0.830019
H       -3.333718   -1.052194    1.823962
H       -4.515018   -1.784006    0.719698
H       -2.857623   -2.411009    0.792911

31
Pd-I-t_118, G=-1029.132849 a.u.
C       -4.174918    0.367730   -0.755744
C       -3.124306    1.202559   -0.363611
C       -1.886681    0.648367   -0.034986
C       -1.712007   -0.747588   -0.096214
C       -2.767663   -1.568630   -0.502510
C       -4.004779   -1.013299   -0.829450
H       -5.131060    0.813319   -1.012208
H       -3.282018    2.273455   -0.326982
H       -2.613457   -2.641854   -0.563673
H       -4.821419   -1.654339   -1.144029
O       -0.795518    1.407620    0.349577
C       -0.976229    2.825418    0.537512
H       -0.026895    3.195484    0.923158
H       -1.210386    3.313297   -0.413336
H       -1.768205    3.010655    1.268423
S       -0.144143   -1.521884    0.323914
C       -0.306055   -1.733086    2.148647
H        0.634378   -2.158488    2.506592
H       -0.498799   -0.775995    2.634078
H       -1.123107   -2.432728    2.337645
Pd       1.276532    0.361321    0.067023
C        3.577778    0.965364   -0.316638
C        3.115126   -0.460690   -0.243524
H        4.254965    1.253711    0.491121
H        3.974803    1.248045   -1.295292
H        2.696198    1.700079   -0.177508
H        3.383555   -0.978691    0.680616
C        3.211364   -1.325169   -1.475696
H        2.845970   -0.813092   -2.372232
H        4.265466   -1.588360   -1.652330
H        2.660175   -2.261933   -1.353064

31
Pd-I-t_119, G=-1357.294603 a.u.
C        4.367197   -0.327264    0.118327
C        3.329274    0.601782    0.137492
C        1.982593    0.205138    0.041856
C        1.745737   -1.168525   -0.072843
C        2.758775   -2.121650   -0.095419
C        4.081565   -1.688613    0.001857
H        5.395813    0.010634    0.193791
H        3.568582    1.657606    0.228211
H        2.523143   -3.176395   -0.186747
H        4.883456   -2.420019   -0.014187
P        0.621097    1.447355    0.067894
C        1.051341    2.625824   -1.284995
H        0.326151    3.445864   -1.284218
H        2.055149    3.043036   -1.157307
H        0.996267    2.115740   -2.250740
C        0.916136    2.417390    1.609502
H        0.187093    3.232418    1.659927
H        0.777469    1.774361    2.483070
H        1.923711    2.844158    1.635654
Cl       0.074517   -1.821647   -0.204129
Pd      -1.417911    0.174265   -0.120588
C       -3.739256    0.620705   -0.287688
C       -3.308506   -0.781695   -0.262303
H       -4.142568    0.970116   -1.240022
H       -4.339975    0.937655    0.568618
H       -2.786971    1.359137   -0.165687
H       -3.284166   -1.294195   -1.225795
C       -3.585794   -1.650702    0.933455
H       -3.450117   -1.111946    1.877941
H       -4.630946   -1.995733    0.901722
H       -2.955832   -2.545308    0.939168

33
Pd-I-t_120, G=-1333.971136 a.u.
C        3.828181   -2.092154   -0.059329
C        2.454771   -2.119770   -0.113613
C        1.471779   -1.069816   -0.080018
C        4.704882   -0.983467    0.048971
C        1.787738    0.335724    0.030978
C        4.352380    0.341648    0.127633
C        3.047409    0.901107    0.119016
H        4.310966   -3.065200   -0.107513
H        2.021617   -3.113496   -0.198553
H        5.766871   -1.214124    0.072046
H        5.163218    1.061120    0.207230
C        0.737985    2.720643   -1.302643
H        0.704285    2.200006   -2.263924
H       -0.031678    3.499356   -1.310209
H        1.715447    3.199263   -1.184223
H        3.062279    1.986184    0.196779
C        0.632842    2.524927    1.594795
H       -0.140054    3.298342    1.651850
H        0.533682    1.879985    2.472535
H        1.613306    3.011730    1.612202
S       -0.139231   -1.675121   -0.186031
P        0.341377    1.536555    0.060284
Pd      -1.589857    0.159095   -0.110533
C       -3.970642    0.417188   -0.258842
C       -3.368331   -0.945258   -0.264515
H       -4.442177    0.707312   -1.200627
H       -4.622302    0.613141    0.597276
H       -3.155845    1.255759   -0.130953
H       -3.344176   -1.433438   -1.240128
C       -3.637378   -1.876445    0.893089
H       -3.542062   -1.370342    1.860282
H       -4.662843   -2.270763    0.827244
H       -2.959767   -2.735580    0.882287

31
Pd-I-t_121, G=-1295.527369 a.u.
C        4.328234   -0.492119    0.100028
C        3.342072    0.488890    0.124423
C        1.980310    0.155678    0.037404
C        1.591119   -1.198405   -0.077445
C        2.602159   -2.181677   -0.101529
C        3.944813   -1.833946   -0.013960
H        5.377445   -0.219465    0.167974
H        3.636154    1.533043    0.212444
H        2.315984   -3.225930   -0.190299
H        4.700929   -2.615032   -0.034982
P        0.672845    1.434148    0.067691
C        1.144129    2.618573   -1.276811
H        0.458179    3.472337   -1.268569
H        2.169479    2.985846   -1.159668
H        1.056850    2.113995   -2.243315
C        1.018421    2.423153    1.595837
H        0.331256    3.274640    1.643094
H        0.849680    1.793417    2.474062
H        2.048028    2.796405    1.619524
S       -0.095435   -1.754301   -0.193086
Pd      -1.358868    0.208818   -0.109823
C       -3.747775    0.630017   -0.256295
C       -3.193440   -0.766141   -0.272028
H       -4.217232    0.937477   -1.194994
H       -4.409492    0.831225    0.592583
H       -2.913446    1.425626   -0.116791
H       -3.228182   -1.249120   -1.250162
C       -3.555385   -1.692454    0.869544
H       -3.437487   -1.201835    1.842972
H       -4.602715   -2.026888    0.791127
H       -2.921163   -2.584190    0.865879

35
Pd-I-t_122, G=-1335.188154 a.u.
C        4.359467   -0.295952   -0.212894
C        3.359304    0.651088    0.003743
C        2.002025    0.291954   -0.011685
C        1.678046   -1.056830   -0.246511
C        2.676750   -2.007789   -0.484685
C        4.017964   -1.626524   -0.461183
H        5.402008    0.006626   -0.198239
H        3.643002    1.684578    0.182698
H        2.407653   -3.038933   -0.694539
H        4.790984   -2.366109   -0.645535
P        0.675661    1.547672    0.232135
C        1.094970    2.899996   -0.952320
H        0.381110    3.719524   -0.820741
H        2.106179    3.287152   -0.791947
H        1.012400    2.530541   -1.978296
C        1.031606    2.297906    1.881967
H        0.330598    3.119923    2.058879
H        0.892624    1.551544    2.669064
H        2.053285    2.687516    1.936731
S       -0.033722   -1.662174   -0.277890
C       -0.145282   -2.432413    1.391249
H        0.079132   -1.703474    2.170940
H       -1.164593   -2.806355    1.505867
H        0.557151   -3.267499    1.434078
Pd      -1.358145    0.313968   -0.144567
C       -3.638391    0.902495   -0.508461
C       -3.246990   -0.526709   -0.576412
H       -3.945813    1.337856   -1.461926
H       -4.339901    1.141029    0.295515
H       -2.720247    1.598327   -0.225240
H       -3.161190   -0.937106   -1.583788
C       -3.789009   -1.491263    0.449570
H       -3.707319   -1.102022    1.471032
H       -4.856141   -1.680677    0.258742
H       -3.284375   -2.461009    0.396755

25
Pd-I-t_123, G=-1373.020056 a.u.
C       -3.975220    1.629332   -0.082159
C       -4.817147    0.500598    0.044646
C       -4.423712   -0.813928    0.151732
C       -2.600282    1.701820   -0.130962
C       -3.109160   -1.333209    0.159404
C       -1.571550    0.701417   -0.073125
C       -1.886308   -0.695785    0.063131
H       -4.485043    2.586832   -0.152805
H       -5.885715    0.697709    0.058837
H       -5.208981   -1.559108    0.242909
H       -2.202535    2.708197   -0.234254
H       -3.055426   -2.413947    0.256851
S        0.012273    1.359113   -0.179642
Cl      -0.539295   -1.848751    0.126096
Pd       1.578724   -0.372837   -0.083392
C        3.979136   -0.631706   -0.201766
C        3.305205    0.708374   -0.273182
H        4.501748   -0.908987   -1.120819
H        4.618525   -0.751152    0.676926
H        3.215070   -1.486984   -0.083473
H        3.266735    1.147014   -1.272758
C        3.548309    1.711809    0.824738
H        3.486538    1.261792    1.820951
H        4.559466    2.132319    0.711476
H        2.844335    2.547418    0.768093

29
Pd-I-t_124, G=-1350.907151 a.u.
C       -3.908223   -1.799691    0.248849
C       -4.737520   -0.734488   -0.179464
C       -4.336443    0.531504   -0.534574
C       -2.540206   -1.844412    0.388266
C       -3.021121    1.058178   -0.552401
C       -1.514047   -0.862610    0.163218
C       -1.795735    0.497294   -0.230955
H       -4.425578   -2.722941    0.497694
H       -5.802256   -0.946991   -0.229478
H       -5.113183    1.225135   -0.845009
H       -2.148620   -2.799119    0.730788
H       -2.972606    2.092033   -0.886875
S        0.068695   -1.482505    0.419231
S       -0.415179    1.669427   -0.422685
C       -0.666389    2.736805    1.058365
H       -0.580814    2.152150    1.975262
H        0.125014    3.489222    1.020791
H       -1.637346    3.232509    0.998999
Pd       1.562994    0.255622   -0.005988
C        3.956072    0.533120   -0.006267
C        3.322628   -0.800368    0.243561
H        4.489093    0.942127    0.855512
H        4.569040    0.566515   -0.911250
H        3.160750    1.354297   -0.217623
H        3.342749   -1.126903    1.285200
C        3.540868   -1.912656   -0.753111
H        3.413373   -1.572937   -1.786655
H        4.566545   -2.300006   -0.655998
H        2.860530   -2.750501   -0.573573

23
Pd-I-t_125, G=-1334.566318 a.u.
C       -2.996835    1.570513   -0.105433
C       -1.898583    0.715173   -0.071174
C       -1.974742   -0.676013    0.084185
C       -3.292486   -1.180993    0.209524
C       -4.409440   -0.356363    0.179455
C       -4.272652    1.027794    0.021718
H       -2.852247    2.639120   -0.229680
H       -3.410452   -2.253403    0.332428
H       -5.398257   -0.795889    0.280002
H       -5.142489    1.676915   -0.002457
S       -0.620612   -1.804439    0.134980
Cl      -0.290030    1.508643   -0.244975
Pd       1.283560   -0.340574   -0.103725
C        3.593746   -0.782868   -0.208531
C        3.141935    0.622707   -0.254352
H        4.033003   -1.164027   -1.132636
H        4.191067   -1.048630    0.667838
H        2.662212   -1.530438   -0.074475
H        3.178763    1.095316   -1.237744
C        3.439253    1.543946    0.904032
H        3.266684    1.050803    1.867768
H        4.490027    1.873234    0.884273
H        2.817061    2.444120    0.864367

27
Pd-I-t_126, G=-1312.457140 a.u.
C       -1.837933    0.591136   -0.234319
C       -1.985791   -0.761628    0.141678
C       -3.309870   -1.254560    0.187639
C       -4.399396   -0.455563   -0.137544
C       -4.222040    0.877699   -0.528258
C       -2.931634    1.396051   -0.577920
H       -3.462101   -2.290093    0.477195
H       -5.400115   -0.878602   -0.096024
H       -5.072434    1.497204   -0.796667
H       -2.763756    2.424948   -0.886934
S       -0.207928    1.360594   -0.275251
S       -0.648514   -1.841777    0.540056
C       -0.148657    2.087472    1.416574
H       -0.333560    1.308976    2.157912
H        0.844106    2.519990    1.560441
H       -0.908428    2.870081    1.482135
Pd       1.246328   -0.464060   -0.083659
C        3.548090   -1.014773   -0.414316
C        3.071583    0.384661   -0.635772
H        3.883819   -1.529659   -1.318024
H        4.279626   -1.118271    0.392801
H        2.684004   -1.717941   -0.047173
H        3.002970    0.677385   -1.685395
C        3.607606    1.478188    0.263092
H        3.556850    1.196442    1.321971
H        4.661693    1.702529    0.034914
H        3.047555    2.410616    0.129171

27
Pd-I-t_127, G=-1374.227392 a.u.
C        2.891749   -1.808521    0.054084
C        1.833409   -0.906303    0.076746
C        2.013118    0.464344   -0.144019
C        3.314198    0.916660   -0.410342
C        4.389979    0.030004   -0.430319
C        4.178730   -1.329148   -0.197606
H        2.715466   -2.864838    0.226322
H        3.472611    1.972172   -0.609674
H        5.388282    0.401213   -0.638091
H        5.009884   -2.026800   -0.219301
S        0.684903    1.678064   -0.145676
C        0.761859    2.303212    1.586425
H        1.739014    2.760308    1.753811
H       -0.016338    3.065225    1.675227
H        0.585284    1.499624    2.302764
Cl       0.217227   -1.597916    0.404584
Pd      -1.352144    0.230127   -0.227775
C       -3.636329    0.541093   -0.801919
C       -3.159712   -0.794373   -0.386307
H       -3.933182    0.617738   -1.850133
H       -4.363524    0.997696   -0.125615
H       -2.749199    1.330588   -0.757748
H       -2.994317   -1.512334   -1.192824
C       -3.602077   -1.390454    0.921073
H       -3.626953   -0.651451    1.729421
H       -4.622864   -1.788570    0.810394
H       -2.966399   -2.229943    1.219073

29
Pd-I-t_128, G=-643.161746 a.u.
C       -3.226755    1.176407    0.129505
C       -0.888640    2.079856   -0.033490
C       -3.689068   -0.093905    0.168634
C       -1.429407   -0.255502    0.017220
H       -4.697592   -0.472022    0.238639
N       -2.578192   -0.944727    0.099103
N       -1.837114    1.064944    0.037244
C       -2.678453   -2.404765    0.113891
H       -3.150031   -2.734854    1.043123
H       -3.271274   -2.744669   -0.739242
H       -1.672583   -2.817786    0.047983
H       -1.268655    3.101505   -0.028143
H       -3.742684    2.123926    0.158503
N        0.350265    1.777569   -0.101991
C        1.345713    2.842808   -0.184917
H        2.024713    2.763560    0.668301
H        1.928667    2.714674   -1.101224
H        0.884051    3.837024   -0.185705
Pd       0.694959   -0.354018   -0.120400
C        2.384981   -1.978717   -0.346342
C        2.772225   -0.556489   -0.244946
H        2.547607   -2.440989   -1.321737
H        2.731896   -2.613172    0.473423
H        1.194719   -2.107994   -0.227728
H        3.086266   -0.093679   -1.182626
C        3.523523   -0.081975    0.976708
H        3.104961   -0.491585    1.902966
H        4.575398   -0.399781    0.922936
H        3.527010    1.009860    1.050869

25
Pd-I-t_129, G=-623.750009 a.u.
C        3.230582   -1.102880    0.079973
C        0.968019   -2.179940   -0.121164
C        3.584691    0.196073    0.165503
C        1.314753    0.193698    0.016132
H        4.558662    0.653835    0.251671
N        2.405271    0.960171    0.124551
N        1.830810   -1.101163   -0.012288
C        2.395228    2.423426    0.194550
H        2.844777    2.750472    1.135574
H        2.958992    2.836528   -0.645745
H        1.360843    2.760829    0.144584
O       -0.244139   -2.026441   -0.195846
H        1.436094   -3.170718   -0.135453
H        3.820564   -2.006830    0.075099
Pd      -0.810376    0.169767   -0.133397
C       -2.737261    1.527781   -0.233711
C       -2.895247    0.070467   -0.267244
H       -2.984732    2.052220   -1.158567
H       -3.136003    2.024913    0.653753
H       -1.557505    1.811006   -0.133586
H       -3.085421   -0.369556   -1.248732
C       -3.476937   -0.681248    0.898431
H       -3.182013   -0.248030    1.860581
H       -4.576192   -0.653978    0.848008
H       -3.183217   -1.735759    0.875207

25
Pd-I-t_130, G=-946.721221 a.u.
C       -3.348238    0.894610    0.121421
C       -1.198468    2.128969   -0.044530
C       -3.622813   -0.423513    0.169431
C       -1.354066   -0.282063    0.023326
H       -4.566654   -0.942724    0.241596
N       -2.397372   -1.112873    0.108249
N       -1.948249    0.987510    0.030666
C       -2.304887   -2.574286    0.137622
H       -2.735492   -2.951518    1.068748
H       -2.845404   -2.994344   -0.714505
H       -1.253649   -2.853189    0.079754
H       -1.762764    3.059520   -0.029087
H       -3.991229    1.761169    0.141356
S        0.446461    2.140036   -0.152878
Pd       0.770369   -0.242456   -0.120007
C        2.610309   -1.763979   -0.311834
C        2.856565   -0.300315   -0.259434
H        2.841000   -2.232781   -1.270955
H        3.031045   -2.323535    0.528186
H        1.458798   -2.006551   -0.198518
H        3.117106    0.159316   -1.214816
C        3.567463    0.287730    0.935966
H        3.176528   -0.101908    1.882900
H        4.637606    0.034067    0.895759
H        3.496902    1.379504    0.951731

28
Pd-I-t_131, G=-625.952447 a.u.
C        1.959365    0.495402    0.061195
C        3.327201    0.228603    0.090399
C        3.766564   -1.092234   -0.022861
C        2.819893   -2.102565   -0.163092
C        1.464802   -1.761922   -0.181641
N        1.039857   -0.497655   -0.069526
H        4.826955   -1.322613   -0.003278
H        4.032898    1.046133    0.198425
H        3.111490   -3.142916   -0.257707
H        0.699928   -2.522132   -0.288751
C        1.440216    1.866783    0.161904
H        2.163337    2.679295    0.277758
N        0.181137    2.085910    0.108744
C       -0.327546    3.448389    0.204792
H       -0.904416    3.674034   -0.697934
H       -1.007087    3.512126    1.060795
H        0.474534    4.186917    0.319652
Pd      -0.969286    0.208873   -0.106020
C       -3.232290   -0.412449   -0.357971
C       -2.168507   -1.449960   -0.274700
H       -3.716075   -0.325077   -1.332825
H       -3.959319   -0.438353    0.457891
H       -2.774026    0.668653   -0.220586
H       -1.926191   -1.934576   -1.223714
C       -2.141380   -2.373761    0.920344
H       -2.328825   -1.840407    1.858437
H       -2.918326   -3.145475    0.816177
H       -1.184565   -2.899273    1.007844

26
Pd-I-t_132, G=-587.442914 a.u.
C       -2.182634    0.581943    0.051198
C       -3.581399    0.412240    0.151491
C       -3.800082   -0.965242    0.204254
C       -2.526726   -1.575563    0.133003
N       -1.556317   -0.653101    0.041258
H       -4.324738    1.199639    0.181137
H       -4.751036   -1.476672    0.283358
H       -2.293388   -2.634243    0.144747
C       -1.360236    1.723224   -0.036205
H       -1.807912    2.721081   -0.040296
N       -0.056691    1.610031   -0.115480
C        0.780460    2.789197   -0.210643
H        0.175327    3.706294   -0.233605
H        1.462105    2.848521    0.646493
H        1.391149    2.753176   -1.120773
Pd       0.571124   -0.379860   -0.110083
C        2.459042   -1.797559   -0.293529
C        2.615640   -0.307609   -0.248278
H        2.721893   -2.258620   -1.248669
H        2.929372   -2.328056    0.539915
H        1.335317   -2.112011   -0.170450
H        2.903691    0.136389   -1.204776
C        3.360854    0.286886    0.930637
H        3.008875   -0.126150    1.883171
H        4.441712    0.086454    0.861519
H        3.237489    1.374118    0.970051

24
Pd-I-t_133, G=-606.532627 a.u.
C       -1.939291    0.806293   -0.027173
C       -3.321894    0.966673    0.038654
C       -4.122687   -0.173409    0.164474
C       -3.502463   -1.416765    0.218336
C       -2.102508   -1.490044    0.145543
N       -1.332642   -0.407585    0.025719
H       -5.203068   -0.086636    0.218514
H       -3.759067    1.959614   -0.008022
H       -4.080305   -2.329825    0.315710
H       -1.593394   -2.447520    0.185383
C       -1.038392    1.962591   -0.160194
H       -1.482507    2.967150   -0.203044
O        0.186781    1.846013   -0.224385
Pd       0.904984   -0.215952   -0.122993
C        2.903973   -1.473338   -0.164303
C        2.937407    0.004425   -0.255768
H        3.226695   -2.000172   -1.064849
H        3.348603   -1.889172    0.743016
H        1.778742   -1.848628   -0.072746
H        3.115672    0.410855   -1.254564
C        3.497286    0.834252    0.867652
H        3.239294    0.430611    1.852614
H        4.595341    0.857981    0.795934
H        3.150406    1.870453    0.801463

26
Pd-I-t_134, G=-607.680798 a.u.
C        1.898726    1.464112    0.161464
H        2.723767    2.171961    0.278265
N        0.673520    1.857438    0.122874
C        0.378286    3.282979    0.238052
H       -0.161719    3.611187   -0.655978
H       -0.271425    3.446733    1.103841
H        1.287246    3.885479    0.350981
C        2.251389    0.075657    0.051371
C        3.432592   -0.615148    0.048532
O        1.203346   -0.822382   -0.093788
C        3.109500   -1.998266   -0.105796
H        4.420251   -0.185081    0.144163
C        1.754336   -2.077103   -0.188369
H        3.801065   -2.827459   -0.150856
H        1.056493   -2.890546   -0.310482
Pd      -0.825235    0.263746   -0.108965
C       -3.163189    0.039068   -0.331532
C       -2.313151   -1.163771   -0.295195
H       -3.643212    0.244992   -1.290212
H       -3.845423    0.153739    0.514350
H       -2.480805    1.018852   -0.205515
H       -2.133717   -1.646861   -1.259120
C       -2.350161   -2.090501    0.889485
H       -2.439313   -1.549088    1.837654
H       -3.220616   -2.759620    0.809326
H       -1.463176   -2.731799    0.928098

28
Pd-I-t_135, G=-912.547411 a.u.
C        2.033012    0.123650    0.089295
C        3.333064   -0.399976    0.135385
C        3.542946   -1.767601   -0.021022
C        2.441455   -2.594072   -0.226056
C        1.172010   -2.017891   -0.251741
N        0.957343   -0.703386   -0.090514
H        4.547995   -2.176341    0.012484
H        4.168346    0.275454    0.287088
H        2.547674   -3.664774   -0.360774
H        0.295025   -2.634673   -0.403509
C        1.811162    1.559611    0.211073
H        2.687026    2.175661    0.399318
C        0.310474    4.014827    0.241506
H       -0.110202    4.500310   -0.645013
H       -0.307448    4.289575    1.102978
H        1.332487    4.369071    0.399745
P        0.269941    2.186925    0.016695
Pd      -1.033261    0.158572   -0.158917
C       -3.303506   -0.483847   -0.357099
C       -2.269086   -1.525767   -0.159889
H       -3.767252   -0.475848   -1.345409
H       -4.040948   -0.416843    0.447229
H       -2.827785    0.603733   -0.308191
H       -2.010088   -2.098336   -1.053263
C       -2.238926   -2.302744    1.132360
H       -2.432483   -1.664235    2.000766
H       -3.016131   -3.081656    1.114033
H       -1.282341   -2.812724    1.283026

24
Pd-I-t_136, G=-929.509691 a.u.
C       -2.042563    0.710980    0.017183
C       -3.440577    0.765362    0.091513
C       -4.166493   -0.425450    0.172391
C       -3.468765   -1.627467    0.175920
C       -2.066574   -1.602296    0.098521
N       -1.365026   -0.471974    0.021450
H       -5.249985   -0.407934    0.230889
H       -3.944935    1.726390    0.085158
H       -3.983758   -2.580299    0.237419
H       -1.498727   -2.527121    0.099759
C       -1.269670    1.935774   -0.067816
H       -1.826273    2.872516   -0.067114
S        0.371653    2.023749   -0.165339
Pd       0.874070   -0.280387   -0.115162
C        2.795747   -1.733295   -0.253253
C        2.923365   -0.241134   -0.242398
H        3.099797   -2.200997   -1.192767
H        3.256787   -2.222834    0.608961
H        1.685250   -2.060739   -0.161969
H        3.164107    0.202356   -1.211380
C        3.612847    0.423938    0.924453
H        3.264702    0.036761    1.888393
H        4.695619    0.235734    0.866556
H        3.475020    1.509302    0.909750

22
Pd-I-t_137, G=-568.040286 a.u.
C       -2.113828    0.689875   -0.006558
C       -3.518034    0.512526    0.109808
C       -3.722537   -0.852983    0.247413
C       -2.436266   -1.458507    0.210340
N       -1.475686   -0.545878    0.059404
H       -4.266641    1.294920    0.092169
H       -4.667112   -1.369428    0.361597
H       -2.198787   -2.513565    0.289273
C       -1.312302    1.824609   -0.166378
H       -1.774983    2.818903   -0.221805
O       -0.042681    1.778791   -0.254051
Pd       0.648461   -0.228681   -0.119912
C        2.681903   -1.424488   -0.139794
C        2.662426    0.058420   -0.272563
H        3.026730   -1.966668   -1.023539
H        3.159025   -1.799013    0.770072
H        1.579102   -1.844124   -0.023051
H        2.869071    0.431183   -1.278901
C        3.244589    0.919432    0.825118
H        2.989414    0.537270    1.820332
H        4.342664    0.962871    0.755590
H        2.867848    1.944505    0.746482

22
Pd-I-t_138, G=-891.030212 a.u.
C       -2.242686    0.533545    0.042729
C       -3.632417    0.195472    0.151079
C       -3.695747   -1.178996    0.220712
C       -2.343160   -1.644323    0.153391
N       -1.482632   -0.640122    0.048679
H       -4.453914    0.900427    0.171272
H       -4.578098   -1.799532    0.309153
H       -2.002002   -2.673424    0.180517
C       -1.625997    1.763761   -0.058488
H       -2.238474    2.664130   -0.061149
S        0.061061    1.984161   -0.182962
Pd       0.652819   -0.299251   -0.110083
C        2.681369   -1.633912   -0.240176
C        2.682880   -0.126191   -0.256364
H        3.020786   -2.092551   -1.173051
H        3.208116   -2.065757    0.616818
H        1.611986   -2.049854   -0.120937
H        2.926555    0.302230   -1.231920
C        3.374578    0.588360    0.887912
H        3.055441    0.199275    1.861918
H        4.467721    0.466949    0.824501
H        3.160748    1.661644    0.868543

22
Pd-I-t_139, G=-588.272827 a.u.
C       -2.243202    0.706681   -0.025941
C       -3.615347    0.605183    0.059571
C       -3.916591   -0.771754    0.219438
C       -2.717169   -1.431240    0.222985
O       -1.686900   -0.557732    0.075789
H       -4.317479    1.427018    0.011816
H       -4.893850   -1.221999    0.319609
H       -2.444784   -2.472079    0.317021
C       -1.338994    1.796213   -0.189053
H       -1.770331    2.802331   -0.266655
O       -0.099976    1.670823   -0.246928
Pd       0.775682   -0.280865   -0.101733
C        2.895109   -1.352617   -0.119186
C        2.757445    0.123026   -0.278645
H        3.293407   -1.865381   -0.998034
H        3.395717   -1.661560    0.801508
H        1.840664   -1.852298   -0.016254
H        2.870850    0.497309   -1.299492
C        3.251584    1.062584    0.784254
H        3.071753    0.684459    1.795697
H        4.337862    1.198283    0.665712
H        2.792818    2.050512    0.677363

22
Pd-I-t_140, G=-911.239120 a.u.
C       -1.648083    2.010626   -0.227823
C       -3.012469    2.046521   -0.157273
C       -3.438221    0.707073    0.025860
C       -2.307258   -0.087887    0.057755
O       -1.192124    0.731552   -0.099203
H       -0.893683    2.770775   -0.362496
H       -3.632488    2.928758   -0.229881
H       -4.455669    0.352348    0.122376
C       -2.118711   -1.478368    0.202474
H       -3.033510   -2.058248    0.324719
S       -0.672995   -2.292733    0.200177
Pd       0.875922   -0.372055   -0.097001
C        3.211091   -0.099554   -0.349826
C        2.357504    1.094778   -0.297758
H        3.674126   -0.302699   -1.317435
H        3.904713   -0.214052    0.486875
H        2.537879   -1.088730   -0.213292
H        2.145743    1.574351   -1.256586
C        2.381547    2.006773    0.896076
H        2.491320    1.457359    1.837264
H        3.237980    2.694290    0.815090
H        1.483705    2.631914    0.949265

33
Pd-I-t_141, G=-758.250434 a.u.
C        2.959882    0.370982    0.109454
C        1.173562   -1.361938   -0.057603
C        2.181181   -2.329466   -0.025186
C        3.542318   -1.947222    0.070506
C        3.960703   -0.635309    0.138291
C        2.899268    1.750239    0.148750
C        0.746251    1.020225   -0.008470
H        1.915334   -3.377357   -0.071087
H        4.289478   -2.737185    0.092041
H        5.006743   -0.362581    0.211560
H        3.682309    2.488036    0.220486
N        1.554284    2.101490    0.075367
N        1.618117   -0.032342    0.014052
C        1.079932    3.475445    0.088548
H        1.375025    3.970830    1.019338
H        1.496976    4.029529   -0.758700
H       -0.007774    3.463527    0.013683
N       -0.155139   -1.490916   -0.150741
C       -0.678923   -2.837916   -0.259751
H       -1.760547   -2.800642   -0.391470
H       -0.252774   -3.371753   -1.124734
H       -0.465718   -3.440587    0.638617
Pd      -1.222302    0.296989   -0.127849
C       -3.413225    1.169579   -0.280954
C       -3.213978   -0.304209   -0.203265
H       -3.778940    1.540803   -1.241300
H       -3.980008    1.602117    0.549452
H       -2.380682    1.752445   -0.174745
H       -3.399287   -0.832872   -1.141108
C       -3.737188   -1.030368    1.019831
H       -3.491192   -0.492608    1.943217
H       -4.832642   -1.145421    0.985075
H       -3.309932   -2.035643    1.099088

37
Pd-I-t_142, G=-797.923354 a.u.
C       -2.985962    0.510487   -0.021312
C       -1.312845   -1.283133    0.048481
C       -2.313200   -2.197375    0.152127
C       -3.688265   -1.777627    0.176866
C       -4.024840   -0.457752    0.082621
C       -2.892473    1.879604   -0.104958
C       -0.754180    1.093910   -0.091307
H       -2.079591   -3.254312    0.203756
H       -4.460538   -2.534090    0.263889
H       -5.058207   -0.129577    0.093107
H       -3.662251    2.634674   -0.132485
N       -1.544620    2.191679   -0.145078
N       -1.648245    0.059796   -0.025054
C       -1.041200    3.562724   -0.223374
H       -1.437697    4.052183   -1.116608
H       -1.344853    4.122449    0.665254
H        0.046066    3.527259   -0.280365
N        0.114048   -1.560681   -0.049510
C        0.558428   -2.499040    1.021448
H        0.069487   -3.475948    0.925005
H        1.636654   -2.638584    0.933268
H        0.326088   -2.069844    1.997233
C        0.410645   -2.138666   -1.399315
H        1.487791   -2.278176   -1.496676
H       -0.093648   -3.104765   -1.523305
H        0.066071   -1.447745   -2.170612
Pd       1.218745    0.397575    0.099386
C        3.342074    1.332887    0.461399
C        3.234522   -0.135667    0.413463
H        3.578875    1.757652    1.438918
H        3.932837    1.784644   -0.339520
H        2.267550    1.854266    0.257012
H        3.278400   -0.631930    1.385495
C        3.906901   -0.891955   -0.707603
H        3.725370   -0.429949   -1.685025
H        4.996172   -0.916747   -0.555319
H        3.577230   -1.935847   -0.748513

29
Pd-I-t_143, G=-738.859015 a.u.
C        2.897586    0.236623    0.090645
C        1.089563   -1.477603   -0.102511
C        2.077702   -2.452215   -0.103557
C        3.447524   -2.090664   -0.009279
C        3.881921   -0.786804    0.086608
C        2.851969    1.615174    0.164812
C        0.687554    0.913282    0.008125
H        1.774943   -3.489479   -0.178357
H        4.185200   -2.889524   -0.014070
H        4.932731   -0.531430    0.157238
H        3.642501    2.344023    0.246500
N        1.509874    1.980996    0.112102
N        1.550009   -0.151546   -0.004069
C        1.048917    3.359321    0.164291
H        1.362278    3.829018    1.102242
H        1.459606    3.928874   -0.675633
H       -0.039714    3.358173    0.104583
O       -0.187261   -1.639699   -0.179589
Pd      -1.276310    0.173384   -0.135808
C       -3.529418    0.837199   -0.198598
C       -3.198227   -0.601371   -0.259980
H       -3.967271    1.261378   -1.105170
H       -4.071081    1.154654    0.696731
H       -2.524744    1.503342   -0.103828
H       -3.296768   -1.060307   -1.245717
C       -3.547147   -1.517568    0.889498
H       -3.398814   -1.026369    1.858489
H       -4.597857   -1.844336    0.838986
H       -2.919487   -2.414487    0.865348

37
Pd-I-t_144, G=-1084.579179 a.u.
C       -3.055552    0.692447   -0.093101
C       -1.494618   -1.203391    0.016995
C       -2.558238   -2.055116    0.001024
C       -3.905551   -1.559095   -0.061363
C       -4.152244   -0.216307   -0.108551
C       -2.889705    2.056791   -0.124223
C       -0.797488    1.156719   -0.017790
H       -2.389401   -3.126481    0.035197
H       -4.726895   -2.267405   -0.071370
H       -5.162289    0.175872   -0.156932
H       -3.617105    2.851843   -0.174139
N       -1.529341    2.297167   -0.077741
N       -1.748578    0.167393   -0.028564
C       -0.957239    3.643019   -0.091751
H       -1.252112    4.162221   -1.007362
H       -1.308928    4.205532    0.777070
H        0.128230    3.557796   -0.055644
C        0.496984   -2.685666    1.560889
H       -0.141590   -3.572261    1.491209
H        1.541327   -3.005227    1.632158
H        0.242206   -2.125134    2.464099
C        0.587656   -2.716692   -1.353148
H        1.633082   -3.039459   -1.356349
H       -0.056244   -3.600576   -1.301047
H        0.387577   -2.176723   -2.282316
P        0.302642   -1.602660    0.084781
Pd       1.225038    0.496588    0.102584
C        3.387724    1.553225    0.351814
C        3.267165    0.061876    0.247512
H        3.723063    1.908884    1.328941
H        3.971831    2.006009   -0.454977
H        2.360249    2.087964    0.231502
H        3.452013   -0.461140    1.187593
C        3.905899   -0.608489   -0.952160
H        3.594288   -0.147184   -1.896554
H        5.001993   -0.530332   -0.897367
H        3.664022   -1.675194   -0.997033

29
Pd-I-t_145, G=-1061.850641 a.u.
C        2.951304    0.507120    0.100976
C        1.410975   -1.422032   -0.065169
C        2.511163   -2.248630   -0.046216
C        3.830581   -1.719261    0.044924
C        4.068262   -0.369864    0.117933
C        2.747724    1.868183    0.151924
C        0.678585    0.913842    0.002889
H        2.355898   -3.319720   -0.102921
H        4.667043   -2.412532    0.056014
H        5.070254    0.038420    0.186997
H        3.451177    2.682491    0.223808
N        1.377375    2.072108    0.090711
N        1.657991   -0.049200    0.009713
C        0.762340    3.390549    0.119775
H        1.011596    3.903954    1.053812
H        1.114127    3.990474   -0.725436
H       -0.318385    3.265521    0.051481
S       -0.257227   -1.931851   -0.174317
Pd      -1.283531    0.182439   -0.123029
C       -3.545548    1.013892   -0.250373
C       -3.260286   -0.456811   -0.240421
H       -3.959063    1.392062   -1.189347
H       -4.137751    1.360785    0.602763
H       -2.564387    1.640505   -0.137964
H       -3.412362   -0.945556   -1.204871
C       -3.765785   -1.272532    0.932429
H       -3.520186   -0.798687    1.890450
H       -4.860765   -1.394039    0.894376
H       -3.322597   -2.273356    0.934265

33
Pd-I-t_146, G=-1101.505228 a.u.
C       -2.964078    0.664246   -0.130555
C       -1.479722   -1.279595   -0.182107
C       -2.556585   -2.091505   -0.362759
C       -3.883285   -1.543021   -0.408752
C       -4.085889   -0.196913   -0.293545
C       -2.756123    2.017415   -0.007698
C       -0.695111    1.045080    0.062284
H       -2.407572   -3.160026   -0.472890
H       -4.723382   -2.215487   -0.543030
H       -5.080161    0.234553   -0.331389
H       -3.458576    2.836120    0.002527
N       -1.392623    2.207383    0.105469
N       -1.672487    0.093336   -0.076827
C       -0.780063    3.528881    0.242037
H       -0.987946    4.128957   -0.647752
H       -1.180813    4.032809    1.125207
H        0.295879    3.400522    0.352821
S        0.221065   -1.843902   -0.102896
C        0.277691   -2.560352    1.596995
H       -0.383880   -3.427710    1.634556
H        1.309658   -2.879423    1.760153
H       -0.009274   -1.816378    2.340401
Pd       1.290818    0.303553    0.062085
C        3.497456    1.188905    0.189096
C        3.311779   -0.270419    0.014476
H        3.910816    1.491098    1.153591
H        3.998447    1.688125   -0.644827
H        2.450515    1.756683    0.193824
H        3.505998   -0.868532    0.907184
C        3.734471   -0.919118   -1.282765
H        3.403513   -0.344508   -2.155557
H        4.831601   -0.987268   -1.333265
H        3.343027   -1.937176   -1.371867

28
Pd-I-t_147, G=-1106.376052 a.u.
C        3.923637   -1.697576   -0.007311
C        2.553880   -1.958734   -0.080088
C        1.505260   -1.040261   -0.069172
C        4.605924   -0.479658    0.094080
C        1.533827    0.350822    0.014856
C        4.078062    0.807948    0.148950
C        2.736930    1.200539    0.116160
H        4.552431   -2.583982   -0.034147
H        2.270497   -3.004117   -0.154550
H        5.689264   -0.550363    0.135124
H        4.799253    1.618758    0.227466
C        0.861550    2.427922    0.109636
H        0.143363    3.237769    0.127114
C        2.243963    2.520191    0.173711
H        2.833277    3.423454    0.252217
N        0.428950    1.136881    0.014716
Cl      -0.113174   -1.787315   -0.182276
Pd      -1.557813    0.276050   -0.119374
C       -3.807275    1.010696   -0.244559
C       -3.499297   -0.434594   -0.224449
H       -4.215210    1.385052   -1.185702
H       -4.359946    1.376054    0.624666
H       -2.800970    1.641895   -0.161414
H       -3.572525   -0.945870   -1.187438
C       -3.869718   -1.271700    0.970628
H       -3.661755   -0.758464    1.916229
H       -4.948257   -1.491343    0.947496
H       -3.349205   -2.234528    0.965181

28
Pd-I-t_148, G=-1106.413162 a.u.
C        2.442104   -2.243574   -0.056134
C        1.432467   -1.311008   -0.061765
C        1.678217    0.085021    0.011543
C        3.048391    0.496497    0.094018
C        4.083801   -0.473824    0.099379
C        3.787307   -1.814853    0.025851
H        2.208830   -3.301468   -0.114365
C        3.314209    1.887044    0.167861
H        5.114339   -0.137556    0.162320
H        4.577915   -2.557749    0.029638
C        2.272581    2.784819    0.158463
C        0.955700    2.292359    0.074862
H        4.344417    2.226021    0.231058
H        2.440762    3.854550    0.213426
H        0.118309    2.982507    0.065848
N        0.655004    0.999328    0.003754
Cl      -0.240292   -1.904546   -0.166670
Pd      -1.428920    0.269880   -0.124028
C       -3.609730    1.203086   -0.258963
C       -3.422268   -0.265229   -0.224295
H       -3.988020    1.598053   -1.204169
H       -4.134222    1.618459    0.605307
H       -2.558985    1.746971   -0.180887
H       -3.538498   -0.777091   -1.182674
C       -3.870830   -1.055635    0.975870
H       -3.621382   -0.556090    1.918672
H       -4.964830   -1.175716    0.947974
H       -3.440081   -2.061583    0.980106

28
Pd-I-t_149, G=-746.012665 a.u.
C        3.748262   -1.886103   -0.068453
C        2.367978   -2.073434   -0.140170
C        1.387639   -1.091471   -0.102704
C        4.492020   -0.703185    0.056233
C        1.488970    0.289533    0.010052
C        4.038827    0.611115    0.141588
C        2.719204    1.079412    0.123684
H        4.333804   -2.800520   -0.117021
H        1.999705   -3.090640   -0.236227
H        5.570059   -0.833241    0.090507
H        4.806287    1.376741    0.233973
C        0.889591    2.379897    0.149153
H        0.203876    3.216807    0.185842
C        2.276589    2.416360    0.210338
H        2.898803    3.295606    0.305431
N        0.407349    1.108650    0.028987
F        0.101758   -1.564683   -0.192824
Pd      -1.567017    0.236306   -0.126383
C       -3.880019    0.746127   -0.214035
C       -3.429593   -0.653567   -0.247677
H       -4.340772    1.110698   -1.134506
H       -4.435512    1.037175    0.680653
H       -2.923711    1.466706   -0.142548
H       -3.438615   -1.138222   -1.227955
C       -3.637309   -1.569435    0.923175
H       -3.538364   -1.048613    1.881902
H       -4.651697   -1.996928    0.883822
H       -2.941293   -2.415561    0.895142

28
Pd-I-t_150, G=-746.046593 a.u.
C        2.174798   -2.378656   -0.116482
C        1.260982   -1.362195   -0.096988
C        1.611243    0.002693    0.001238
C        3.004130    0.311825    0.084453
C        3.957317   -0.740651    0.065118
C        3.551131   -2.053011   -0.033019
H        1.840387   -3.407536   -0.194724
C        3.355665    1.682085    0.182919
H        5.012540   -0.493266    0.128773
H        4.282306   -2.854274   -0.047838
C        2.368997    2.641876    0.194379
C        1.019720    2.240864    0.107441
H        4.404085    1.959129    0.248216
H        2.605837    3.697446    0.268531
H        0.228057    2.983114    0.114713
N        0.639895    0.971296    0.013825
F       -0.081760   -1.668617   -0.177814
Pd      -1.433553    0.240503   -0.131243
C       -3.686916    0.962926   -0.209019
C       -3.366902   -0.473627   -0.243955
H       -4.116132    1.368288   -1.127671
H       -4.209934    1.303323    0.687773
H       -2.668390    1.592356   -0.141875
H       -3.424364   -0.953784   -1.224687
C       -3.662690   -1.368289    0.925073
H       -3.517009   -0.861799    1.885376
H       -4.712902   -1.696955    0.881152
H       -3.049341   -2.275731    0.896043

30
Pd-I-t_151, G=-702.103606 a.u.
C        3.078953    1.392103    0.158009
C        1.676513    0.970046    0.068035
C        4.069909    0.459667    0.143193
C        1.472879   -0.468408   -0.029854
C        2.538646   -1.436385   -0.045494
C        3.820816   -0.974293    0.040605
C        1.865709   -2.720732   -0.158627
H        2.328441   -3.696780   -0.202940
C        0.531378   -2.442584   -0.199785
H        5.103780    0.784032    0.209680
H        4.673920   -1.647616    0.034883
H       -0.305095   -3.121427   -0.284067
N        0.296345   -1.049409   -0.118261
H        3.328336    2.443127    0.235177
C        0.599996    3.139280    0.148304
H        0.093983    3.538212   -0.738830
H        0.001108    3.432283    1.018652
H        1.593124    3.588245    0.227630
N        0.593827    1.691463    0.060823
Pd      -1.256253    0.359973   -0.108169
C       -3.605808    0.641101   -0.263780
C       -2.988343   -0.717151   -0.247791
H       -4.080655    0.915826   -1.208109
H       -4.250035    0.854811    0.593005
H       -2.783634    1.475275   -0.157914
H       -2.968077   -1.222648   -1.216083
C       -3.254644   -1.634558    0.921725
H       -3.187884   -1.112092    1.881999
H       -4.268511   -2.054131    0.841994
H       -2.558397   -2.478750    0.935543

32
Pd-I-t_152, G=-741.025842 a.u.
C       -3.549729    1.888165    0.017837
C       -2.178655    1.994759   -0.063406
C       -1.166153    0.972196   -0.071922
C       -4.413531    0.766686    0.117578
C       -1.502047   -0.425475    0.011052
C       -4.061389   -0.563137    0.159911
C       -2.761569   -1.109973    0.112427
H       -4.068506    2.846340    0.004534
H       -5.475331    0.995938    0.166397
H       -4.873974   -1.284478    0.238328
C       -1.051375   -2.573955    0.077074
H       -0.423147   -3.456310    0.077716
C       -2.429865   -2.495265    0.153241
H       -3.130080   -3.317459    0.227813
N       -0.493305   -1.328714   -0.009191
N        0.136142    1.262560   -0.159124
C        0.575176    2.642193   -0.288752
H        0.133627    3.133832   -1.168685
H        0.322534    3.244978    0.597306
H        1.657640    2.663764   -0.408563
H       -1.809563    3.012230   -0.125893
Pd       1.406740   -0.375093   -0.120543
C        3.667967   -1.071080   -0.251042
C        3.309470    0.382992   -0.183750
H        4.086793   -1.397908   -1.205850
H        4.276601   -1.428378    0.585412
H        2.714267   -1.746650   -0.152632
H        3.466602    0.921571   -1.122287
C        3.767746    1.161839    1.034380
H        3.569124    0.613259    1.962421
H        4.849092    1.368158    0.994817
H        3.258128    2.128809    1.104568

32
Pd-I-t_153, G=-741.047576 a.u.
C       -2.011523    2.311926   -0.034457
C       -1.083316    1.249478   -0.063464
C       -1.636812   -0.087596    0.009000
C       -3.047051   -0.308186    0.103108
C       -3.927411    0.799850    0.127375
C       -3.392880    2.074223    0.058441
H       -1.658578    3.335330   -0.080907
C       -3.479371   -1.657240    0.167225
H       -4.998379    0.636086    0.200021
H       -4.060959    2.932680    0.077861
C       -2.564058   -2.687295    0.135400
C       -1.194158   -2.376974    0.038686
H       -4.544320   -1.865283    0.241028
H       -2.877774   -3.725438    0.182518
H       -0.443095   -3.161045    0.008812
N       -0.753222   -1.125180   -0.021273
N        0.259319    1.378176   -0.158363
C        0.813974    2.708850   -0.273334
H        0.616684    3.324149    0.621486
H        1.894735    2.649530   -0.406631
H        0.400545    3.250860   -1.140582
Pd       1.290433   -0.384027   -0.126807
C        3.470438   -1.348032   -0.253971
C        3.260312    0.140015   -0.180792
H        3.863938   -1.706435   -1.208575
H        4.042311   -1.763253    0.581936
H        2.459563   -1.918243   -0.163809
H        3.478050    0.661718   -1.116593
C        3.803878    0.861355    1.037733
H        3.551251    0.335341    1.965586
H        4.901090    0.949524    0.992577
H        3.400202    1.876525    1.110167

36
Pd-I-t_154, G=-780.685919 a.u.
C       -3.683531   -1.758784    0.153923
C       -2.292927   -1.883218    0.117984
C       -1.307578   -0.892149    0.031687
C       -4.496911   -0.620617    0.098870
C       -1.535152    0.483466   -0.052449
C       -4.109389    0.711490   -0.012383
C       -2.811376    1.224007   -0.082905
H       -4.218102   -2.702660    0.230416
H       -1.935836   -2.907077    0.160410
H       -5.566887   -0.804353    0.143029
H       -4.910273    1.447192   -0.046869
N       -0.510215    1.368033   -0.129685
C       -1.053251    2.612316   -0.210241
H       -0.411802    3.482039   -0.279638
N        0.110902   -1.320452   -0.018770
C        0.457653   -2.227818    1.115457
H        0.231475   -1.728741    2.059233
H       -0.087445   -3.177667    1.064487
H        1.525904   -2.442604    1.068397
C        0.368712   -2.001378   -1.325811
H        0.115376   -1.322136   -2.141526
H        1.426629   -2.258334   -1.386575
H       -0.227034   -2.918156   -1.417692
C       -2.442798    2.579927   -0.188379
H       -3.113035    3.427134   -0.238249
Pd       1.420049    0.470279    0.086846
C        3.613418    1.252081    0.398394
C        3.349559   -0.209906    0.384423
H        3.928441    1.657278    1.362421
H        4.240180    1.613006   -0.421038
H        2.614320    1.866462    0.212433
H        3.376124   -0.683370    1.369393
C        3.957572   -1.050560   -0.713835
H        3.812570   -0.605696   -1.704835
H        5.041212   -1.155299   -0.556307
H        3.547104   -2.066082   -0.721650

36
Pd-I-t_155, G=-780.726849 a.u.
C        2.121519    2.208455    0.159681
C        1.209808    1.177683    0.045386
C        1.677843   -0.163776   -0.030221
C        3.083717   -0.419656   -0.002478
C        3.987732    0.665738    0.121170
C        3.511921    1.953492    0.206289
H        1.783077    3.238097    0.209029
C        3.510554   -1.768921   -0.098295
H        5.054522    0.464056    0.147757
H        4.198901    2.788002    0.302199
C        2.579331   -2.775273   -0.210964
C        1.210458   -2.436277   -0.214009
H        4.573842   -1.991520   -0.081705
H        2.872541   -3.816311   -0.289334
H        0.453857   -3.211449   -0.287975
N        0.771358   -1.187974   -0.124283
N       -0.237927    1.436056   -0.056841
C       -0.711173    2.353180    1.021234
H       -0.255086    3.346088    0.931955
H       -1.793231    2.462596    0.937077
H       -0.462870    1.926053    1.993984
C       -0.536850    2.029319   -1.397625
H       -1.614364    2.166629   -1.497345
H       -0.037815    3.000145   -1.508123
H       -0.183988    1.353563   -2.178349
Pd      -1.276461   -0.485486    0.092478
C       -3.360518   -1.529787    0.448242
C       -3.267059   -0.044543    0.405737
H       -3.619801   -1.947743    1.423505
H       -3.954363   -1.972755   -0.355396
H       -2.303954   -2.025138    0.260763
H       -3.337653    0.439949    1.383005
C       -3.986359    0.698336   -0.695609
H       -3.807938    0.254062   -1.681316
H       -5.071846    0.679709   -0.518256
H       -3.696212    1.753916   -0.728838

26
Pd-I-t_156, G=-682.687455 a.u.
C       -3.058996   -1.694988    0.203029
C       -1.666901   -1.211882    0.103073
C       -4.081830   -0.802605    0.171274
C       -1.523429    0.235146   -0.022829
C       -2.618918    1.157677   -0.055577
C       -3.881998    0.648144    0.040281
C       -1.986558    2.465530   -0.194329
H       -2.480536    3.425557   -0.257045
C       -0.641283    2.232577   -0.231445
H       -5.105725   -1.156351    0.244087
H       -4.761503    1.286571    0.022619
H        0.171451    2.937575   -0.329329
N       -0.363110    0.850692   -0.123786
H       -3.222600   -2.763058    0.299202
O       -0.661461   -1.937880    0.118266
Pd       1.245800   -0.500594   -0.089456
C        3.599209   -0.782586   -0.231266
C        2.967103    0.572256   -0.256714
H        4.090307   -1.067557   -1.164476
H        4.238055   -0.961614    0.637278
H        2.794021   -1.620196   -0.119813
H        2.935709    1.046897   -1.240543
C        3.219872    1.528661    0.881053
H        3.161711    1.038586    1.858395
H        4.230187    1.953402    0.781801
H        2.517965    2.368110    0.863868

28
Pd-I-t_157, G=-721.633231 a.u.
C        3.420914   -2.059978   -0.078380
C        2.046369   -2.115416   -0.144537
C        1.085901   -1.052578   -0.108744
C        4.311473   -0.961035    0.043479
C        1.446311    0.323216    0.010473
C        4.005569    0.380013    0.129857
C        2.726095    0.975749    0.117195
H        3.913653   -3.030101   -0.128647
H        1.590944   -3.098085   -0.238738
H        5.367407   -1.219619    0.071454
H        4.845588    1.067746    0.218785
C        1.041762    2.469489    0.153420
H        0.437926    3.368097    0.194113
C        2.424765    2.360437    0.207434
H        3.139658    3.168018    0.300260
O       -0.163885   -1.373289   -0.189093
N        0.449940    1.248763    0.034980
Pd      -1.457046    0.272123   -0.121644
C       -3.766759    0.743044   -0.167579
C       -3.265716   -0.657572   -0.257010
H       -4.267411    1.116445   -1.064291
H       -4.343927    0.968097    0.733629
H       -2.862536    1.502263   -0.070783
H       -3.339262   -1.105839   -1.250948
C       -3.548159   -1.629514    0.866341
H       -3.442083   -1.156495    1.849491
H       -4.570668   -2.032608    0.797578
H       -2.854805   -2.475721    0.819903

28
Pd-I-t_158, G=-721.654908 a.u.
C        1.881189   -2.417907   -0.121083
C        0.989724   -1.336777   -0.103388
C        1.564383   -0.017409   -0.000572
C        2.980407    0.171942    0.079486
C        3.832005   -0.957485    0.057657
C        3.271063   -2.219356   -0.041044
H        1.468697   -3.419049   -0.198750
C        3.440986    1.510259    0.176593
H        4.907779   -0.820643    0.117809
H        3.921071   -3.091219   -0.058526
C        2.543305    2.555063    0.190805
C        1.162995    2.273658    0.108354
H        4.510484    1.697917    0.239148
H        2.875707    3.585741    0.264299
H        0.429607    3.075045    0.118043
N        0.692991    1.037767    0.016461
O       -0.309397   -1.502011   -0.175601
Pd      -1.349501    0.270483   -0.126706
C       -3.603351    1.014787   -0.165218
C       -3.247829   -0.435834   -0.251377
H       -4.077510    1.427600   -1.059547
H       -4.152380    1.295602    0.738170
H       -2.633528    1.672702   -0.082047
H       -3.375881   -0.874774   -1.243965
C       -3.639480   -1.370961    0.870836
H       -3.491283   -0.910958    1.854663
H       -4.697999   -1.665025    0.793980
H       -3.035846   -2.283317    0.828466

32
Pd-I-t_159, G=-761.272004 a.u.
C       -3.732752    1.754568    0.036577
C       -2.351594    1.939542   -0.045878
C       -1.337413    0.975112   -0.061453
C       -4.501486    0.587638    0.126961
C       -1.503800   -0.419244    0.008696
C       -4.059371   -0.729935    0.160130
C       -2.741386   -1.195354    0.109877
H       -4.304096    2.679750    0.030089
H       -5.576471    0.735203    0.178249
H       -4.827324   -1.497111    0.234137
O       -0.014284    1.357563   -0.150150
N       -0.444463   -1.263349   -0.013998
C       -0.939853   -2.533389    0.067306
H       -0.265048   -3.379774    0.065557
C       -2.322584   -2.545713    0.143701
H       -2.963578   -3.413699    0.214459
C        0.334568    2.749042   -0.321914
H        0.033781    3.328715    0.554812
H        1.417681    2.765978   -0.421313
H       -0.126255    3.145788   -1.230284
H       -2.040019    2.975101   -0.102256
Pd       1.499263   -0.371952   -0.120552
C        3.752085   -1.015488   -0.270475
C        3.416081    0.414870   -0.174480
H        4.152398   -1.342746   -1.231692
H        4.308151   -1.423879    0.576991
H        2.745589   -1.675970   -0.207759
H        3.490576    0.979974   -1.107283
C        3.757748    1.188595    1.072314
H        3.583623    0.602579    1.981462
H        4.821597    1.470118    1.060010
H        3.187333    2.121243    1.141223

32
Pd-I-t_160, G=-761.257970 a.u.
C        3.855367   -1.283352    0.004820
C        2.436224   -1.447493   -0.061728
C        1.447308   -0.472720   -0.038281
C        4.527836   -0.102870    0.109891
C        1.429423    0.971149    0.048330
C        3.980699    1.220606    0.176065
C        2.692726    1.680561    0.151411
H        4.438647   -2.199471   -0.032739
H        5.612055   -0.157927    0.149752
H        4.732185    2.002566    0.260739
O        0.218288   -1.094812   -0.126342
N        0.258247    1.571338    0.029726
H        2.594454    2.757484    0.219281
C        0.185943    3.030827    0.114270
H       -0.860178    3.334603    0.079197
H        0.614246    3.407112    1.052674
H        0.705055    3.514406   -0.723692
C        0.429713   -2.455804   -0.207364
C        1.753025   -2.715536   -0.171444
H        2.219862   -3.689525   -0.217401
H       -0.458111   -3.062939   -0.285013
Pd      -1.522656    0.336019   -0.116696
C       -3.854840    0.613400   -0.262701
C       -3.287727   -0.745652   -0.222743
H       -4.309619    0.905940   -1.210998
H       -4.466744    0.890735    0.599141
H       -2.970110    1.424322   -0.177961
H       -3.261084   -1.273741   -1.179238
C       -3.496389   -1.621424    0.984729
H       -3.425217   -1.057816    1.921510
H       -4.497358   -2.077631    0.949375
H       -2.775806   -2.446016    1.014511

32
Pd-I-t_161, G=-761.308484 a.u.
C       -2.177761    2.258008   -0.020487
C       -1.240033    1.248768   -0.050793
C       -1.643621   -0.117501    0.010956
C       -3.036326   -0.417724    0.104152
C       -3.983145    0.639062    0.134255
C       -3.556024    1.943461    0.072992
H       -1.882410    3.298851   -0.065610
C       -3.405825   -1.785241    0.161077
H       -5.039810    0.400761    0.205335
H       -4.273921    2.756880    0.095600
C       -2.436215   -2.761382    0.124856
C       -1.084814   -2.374506    0.032407
H       -4.457809   -2.047001    0.232506
H       -2.688551   -3.815206    0.165932
H       -0.300662   -3.124234    0.002295
N       -0.694802   -1.105935   -0.022200
C        0.585097    2.827473   -0.305688
H        0.326505    3.421818    0.575314
H        1.666368    2.768132   -0.410050
H        0.146625    3.263451   -1.207807
O        0.125712    1.470958   -0.141412
Pd       1.362130   -0.382530   -0.125956
C        3.531964   -1.273762   -0.272373
C        3.348459    0.187053   -0.176564
H        3.898726   -1.639491   -1.233185
H        4.045005   -1.735571    0.574831
H        2.465639   -1.821886   -0.209789
H        3.485234    0.739913   -1.109504
C        3.778565    0.919146    1.068281
H        3.546210    0.356653    1.979125
H        4.866782    1.081717    1.048696
H        3.314073    1.908361    1.138549

30
Pd-I-t_162, G=-988.717207 a.u.
C        3.305252    0.896898    0.195476
C        1.878543    0.706341    0.074582
C        4.155804   -0.176858    0.178602
C        1.424577   -0.659887   -0.041586
C        2.333413   -1.779205   -0.071450
C        3.680161   -1.529776    0.042487
C        1.492960   -2.944891   -0.215859
H        1.811611   -3.976046   -0.277141
C        0.208081   -2.477353   -0.257995
H        5.225172   -0.013700    0.265706
H        4.404514   -2.340110    0.032385
H       -0.710196   -3.037055   -0.364823
N        0.164326   -1.080474   -0.141991
H        3.707448    1.899224    0.292507
C        1.240388    3.566815    0.197282
H        2.330209    3.622527    0.235473
H        0.875068    4.176252   -0.637002
H        0.824762    3.989105    1.120333
P        0.611494    1.852192   -0.002177
Pd      -1.358468    0.379897   -0.147079
C       -3.733891    0.508587   -0.270448
C       -3.056369   -0.810790   -0.147032
H       -4.219415    0.681763   -1.233202
H       -4.387566    0.757160    0.569962
H       -2.957832    1.393442   -0.228850
H       -3.009252   -1.397271   -1.066767
C       -3.234681   -1.621052    1.112389
H       -3.193465   -0.999882    2.013297
H       -4.218472   -2.114049    1.094324
H       -2.481159   -2.409151    1.197302

36
Pd-I-t_163, G=-1067.341262 a.u.
C        3.895016    1.581608   -0.009651
C        2.510556    1.770114    0.033917
C        1.479786    0.820928    0.025650
C        4.641414    0.398923   -0.076445
C        1.628520   -0.569444   -0.030470
C        4.185590   -0.917096   -0.116738
C        2.865987   -1.375995   -0.098002
H        4.481643    2.497262    0.010492
H        2.202819    2.812115    0.080997
H        5.720423    0.526067   -0.100622
H        4.951278   -1.688558   -0.168718
N        0.557440   -1.412448   -0.031261
C        1.044755   -2.681296   -0.095208
H        0.364721   -3.524195   -0.107499
C       -0.394861    2.493047    1.562878
H       -0.194346    1.911394    2.466624
H        0.311011    3.327829    1.503921
H       -1.410549    2.895510    1.629047
C       -0.462464    2.533938   -1.353142
H       -0.304576    1.977811   -2.281109
H       -1.477373    2.942703   -1.363447
H        0.250396    3.363227   -1.301244
C        2.434106   -2.715089   -0.138092
H        3.060574   -3.595053   -0.190874
P       -0.290039    1.397673    0.086110
Pd      -1.447894   -0.567966    0.093801
C       -3.693289   -1.472617    0.306725
C       -3.416988    0.009111    0.243871
H       -4.091333   -1.807263    1.267872
H       -4.309880   -1.835298   -0.520904
H       -2.733493   -2.099676    0.197004
H       -3.558128    0.519077    1.199498
C       -4.001894    0.773875   -0.926290
H       -3.750851    0.312603   -1.888130
H       -5.099182    0.799512   -0.851870
H       -3.658910    1.813372   -0.942736

36
Pd-I-t_164, G=-1067.382526 a.u.
C        2.365920    2.105981    0.032633
C        1.393990    1.119334    0.024874
C        1.788929   -0.251629   -0.026749
C        3.180245   -0.577146   -0.074240
C        4.139978    0.468465   -0.063526
C        3.741856    1.784908   -0.009876
H        2.079523    3.153741    0.071625
C        3.546990   -1.945828   -0.130328
H        5.194765    0.210809   -0.098484
H        4.478304    2.581977   -0.001226
C        2.569337   -2.912727   -0.137241
C        1.219064   -2.510163   -0.084647
H        4.599346   -2.213735   -0.167403
H        2.811059   -3.968933   -0.180312
H        0.430326   -3.256603   -0.086422
N        0.831821   -1.241676   -0.030609
C       -0.720961    2.576379   -1.387656
H       -0.498381    2.029589   -2.307708
H       -1.775620    2.867008   -1.401168
H       -0.105830    3.481492   -1.348006
P       -0.400960    1.495259    0.067391
C       -0.666379    2.586274    1.525734
H       -0.058654    3.494812    1.459324
H       -1.721938    2.871283    1.573916
H       -0.409086    2.046159    2.440632
Pd      -1.293416   -0.599956    0.097325
C       -3.431240   -1.762874    0.336843
C       -3.311860   -0.257895    0.258966
H       -3.794011   -2.124701    1.302323
H       -4.012175   -2.192895   -0.484399
H       -2.415223   -2.285006    0.231821
H       -3.500202    0.241551    1.212078
C       -3.992159    0.427735   -0.908752
H       -3.700620   -0.007410   -1.871275
H       -5.084196    0.327421   -0.821093
H       -3.770847    1.499382   -0.933970

26
Pd-I-t_165, G=-1005.666356 a.u.
C       -3.221818   -1.392223    0.184779
C       -1.807494   -1.041463    0.093055
C       -4.179001   -0.421791    0.147875
C       -1.519777    0.358006   -0.027876
C       -2.534444    1.370618   -0.069587
C       -3.846923    0.988712    0.018167
C       -1.809193    2.621484   -0.205044
H       -2.228900    3.616021   -0.272687
C       -0.479501    2.284261   -0.232463
H       -5.227003   -0.695477    0.215328
H       -4.654876    1.715330   -0.006469
H        0.380625    2.931064   -0.326781
N       -0.306413    0.902784   -0.120957
H       -3.486083   -2.439963    0.279989
S       -0.580585   -2.173129    0.116174
Pd       1.302988   -0.442126   -0.099012
C        3.665688   -0.565984   -0.287688
C        2.979775    0.754352   -0.240925
H        4.129802   -0.804807   -1.246923
H        4.338615   -0.754678    0.552895
H        2.896360   -1.450496   -0.169822
H        2.905269    1.272399   -1.199520
C        3.193598    1.658573    0.947341
H        3.174360    1.110249    1.895049
H        4.177269    2.145040    0.865962
H        2.445918    2.456419    0.989639

28
Pd-I-t_166, G=-1044.622154 a.u.
C        3.774948   -1.808889   -0.016959
C        2.406299   -1.998518   -0.085320
C        1.346677   -1.052540   -0.074810
C        4.541207   -0.626562    0.083667
C        1.531663    0.348366    0.014930
C        4.088133    0.676529    0.140548
C        2.756796    1.130375    0.111761
H        4.359144   -2.727258   -0.045983
H        2.081050   -3.033498   -0.159439
H        5.619015   -0.766417    0.120328
H        4.847122    1.453797    0.217068
C        0.948164    2.459722    0.113064
H        0.266542    3.301517    0.133697
C        2.334642    2.479845    0.172382
H        2.973839    3.349721    0.249866
N        0.463999    1.191552    0.019080
S       -0.270457   -1.700952   -0.180893
Pd      -1.483163    0.290809   -0.111872
C       -3.802650    1.008974   -0.214194
C       -3.387404   -0.441130   -0.234146
H       -4.268799    1.355086   -1.141011
H       -4.417016    1.279468    0.650662
H       -2.889037    1.705405   -0.108186
H       -3.518622   -0.919996   -1.207754
C       -3.845290   -1.317974    0.915084
H       -3.638751   -0.853954    1.886668
H       -4.929452   -1.507466    0.861260
H       -3.339354   -2.288415    0.893613

28
Pd-I-t_167, G=-1044.650335 a.u.
C        2.304668   -2.284573   -0.062410
C        1.290348   -1.330276   -0.066345
C        1.672212    0.049718    0.010437
C        3.058234    0.409832    0.087905
C        4.048445   -0.602655    0.088595
C        3.664552   -1.925379    0.014291
H        2.033272   -3.334626   -0.120539
C        3.378644    1.788495    0.160965
H        5.096058   -0.320971    0.147151
H        4.416687   -2.709955    0.013915
C        2.377091    2.731400    0.155966
C        1.039513    2.293464    0.077678
H        4.423355    2.084475    0.220261
H        2.592620    3.793517    0.210652
H        0.225535    3.012883    0.072170
N        0.696086    1.014620    0.008061
S       -0.398828   -1.825918   -0.162217
Pd      -1.365346    0.282623   -0.114874
C       -3.625139    1.230544   -0.230838
C       -3.327314   -0.253255   -0.235082
H       -4.064493    1.598648   -1.162655
H       -4.223888    1.552504    0.627649
H       -2.665057    1.848677   -0.128223
H       -3.498993   -0.726988   -1.204820
C       -3.874096   -1.075539    0.916104
H       -3.635663   -0.624719    1.886502
H       -4.970577   -1.165107    0.850996
H       -3.457222   -2.087294    0.906609

32
Pd-I-t_168, G=-1084.269276 a.u.
C       -3.856807   -1.633960   -0.353215
C       -2.477385   -1.849671   -0.303778
C       -1.445717   -0.917652   -0.143836
C       -4.585749   -0.441195   -0.277901
C       -1.556134    0.470789   -0.030950
C       -4.109877    0.860786   -0.138134
C       -2.785163    1.292387   -0.032286
H       -4.452756   -2.534726   -0.479146
H       -2.166841   -2.885605   -0.413843
H       -5.665234   -0.545777   -0.344998
H       -4.862548    1.646019   -0.109237
C       -0.951835    2.563729    0.181349
H       -0.261727    3.391037    0.290457
C       -2.337836    2.620733    0.107906
H       -2.954972    3.507763    0.150819
N       -0.479303    1.288444    0.101076
S        0.242086   -1.604816   -0.146466
C        0.269890   -2.454744    1.488413
H        1.274406   -2.868769    1.600660
H        0.060298   -1.749907    2.293442
H       -0.458493   -3.268149    1.481980
Pd       1.498233    0.400709    0.075407
C        3.750564    1.183568    0.203660
C        3.448582   -0.267459    0.027985
H        4.209249    1.440200    1.161180
H        4.286115    1.635156   -0.635816
H        2.766353    1.819068    0.229326
H        3.613127   -0.875965    0.920568
C        3.849047   -0.945617   -1.261540
H        3.571400   -0.353911   -2.141026
H        4.940230   -1.084112   -1.289835
H        3.394929   -1.937168   -1.353358

32
Pd-I-t_169, G=-1084.309242 a.u.
C       -2.339878   -2.147586   -0.401941
C       -1.359636   -1.200886   -0.173317
C       -1.698158    0.178661   -0.056577
C       -3.077172    0.549116   -0.145381
C       -4.061052   -0.451575   -0.359662
C       -3.700272   -1.772993   -0.489685
H       -2.065278   -3.192044   -0.518170
C       -3.405731    1.922685   -0.019091
H       -5.103357   -0.153516   -0.427396
H       -4.452337   -2.535194   -0.665181
C       -2.407317    2.847882    0.177916
C       -1.072521    2.399980    0.240268
H       -4.446650    2.227705   -0.081628
H       -2.621736    3.905956    0.279359
H       -0.266273    3.112423    0.385157
N       -0.719444    1.124612    0.126832
S        0.358495   -1.733911   -0.055123
C        0.410064   -2.404230    1.662070
H       -0.235600   -3.283521    1.711690
H        1.444364   -2.699560    1.852772
H        0.092911   -1.650089    2.382828
Pd       1.369663    0.403423    0.074505
C        3.543333    1.415550    0.119371
C        3.371817   -0.062651   -0.027146
H        4.009946    1.726294    1.056970
H        4.011344    1.897677   -0.743275
H        2.509570    1.954915    0.168629
H        3.621607   -0.637945    0.867675
C        3.799252   -0.720795   -1.318187
H        3.441853   -0.173744   -2.197739
H        4.897668   -0.752694   -1.374954
H        3.441299   -1.752776   -1.381659

26
Pd-I-t_170, G=-1067.897989 a.u.
C        2.771304   -1.912504   -0.051065
C        1.632064   -1.131814   -0.065519
C        1.674819    0.254774    0.021438
C        2.942713    0.914041    0.130395
C        4.112330    0.131432    0.146042
C        4.018937   -1.254306    0.056586
H        5.088907    0.602565    0.227586
H        4.921774   -1.858628    0.068717
C        1.239113    2.387213    0.127911
H        0.624539    3.279711    0.149429
N        0.644496    1.150480    0.020372
C        2.618918    2.305292    0.197561
H        3.309577    3.133869    0.285511
H        2.714287   -2.993492   -0.120170
Cl      -0.015863   -1.860313   -0.201367
Pd      -1.286419    0.301129   -0.122825
C       -3.499635    1.113988   -0.244001
C       -3.249065   -0.346270   -0.226835
H       -3.891669    1.510134   -1.183063
H       -4.048668    1.498663    0.619831
H       -2.471793    1.711733   -0.146831
H       -3.376405   -0.850867   -1.187401
C       -3.682326   -1.159901    0.969878
H       -3.427987   -0.660954    1.912460
H       -4.772305   -1.316096    0.962343
H       -3.211791   -2.148282    0.967821

26
Pd-I-t_171, G=-707.525012 a.u.
C        2.495803   -2.080703   -0.130004
C        1.439273   -1.201290   -0.115983
C        1.606254    0.169256    0.009121
C        2.917443    0.718980    0.131893
C        4.016694   -0.166293    0.119852
C        3.799479   -1.534116   -0.008753
H        5.031856    0.212477    0.210336
H        4.646507   -2.214522   -0.017853
C        1.329414    2.322416    0.176217
H        0.786992    3.259538    0.224596
N        0.641713    1.140476    0.035026
C        2.700584    2.129294    0.239215
H        3.451760    2.900922    0.347628
H        2.332724   -3.148400   -0.229975
F        0.109353   -1.646565   -0.229753
Pd      -1.270278    0.281415   -0.129916
C       -3.540799    0.864361   -0.180646
C       -3.161053   -0.554519   -0.252631
H       -3.984950    1.284231   -1.085202
H       -4.078593    1.164528    0.722062
H       -2.543135    1.550355   -0.085453
H       -3.230690   -1.016091   -1.240705
C       -3.427224   -1.484323    0.903192
H       -3.272590   -0.987733    1.868096
H       -4.465205   -1.850913    0.880610
H       -2.773270   -2.362084    0.855766

34
Pd-I-t_172, G=-742.209056 a.u.
C       -3.072381   -1.126285    0.163978
C       -1.735925   -0.754039    0.067850
C       -1.434177    0.603613   -0.035908
C       -2.431109    1.622963   -0.050563
C       -3.777688    1.222103    0.048241
C       -4.079617   -0.132980    0.153696
H       -3.356076   -2.172408    0.245985
H       -4.578851    1.957683    0.042324
H       -5.118214   -0.444539    0.229881
C       -0.360497    2.507732   -0.221705
H        0.494767    3.165313   -0.317211
C       -0.520805   -2.454526    1.319743
H        0.381461   -3.075042    1.313536
H       -0.474858   -1.762954    2.163493
H       -1.395896   -3.108720    1.443875
N       -0.183773    1.148205   -0.138036
N       -0.590838   -1.677737    0.061339
C       -0.646168   -2.589208   -1.104218
H        0.255116   -3.211003   -1.121890
H       -1.526421   -3.247053   -1.064859
H       -0.690287   -1.995161   -2.019337
C       -1.702690    2.849551   -0.172095
H       -2.107182    3.852298   -0.220152
Pd       1.263725   -0.269392   -0.114742
C        3.632626   -0.582334   -0.243659
C        2.993917    0.781549   -0.251879
H        4.132215   -0.854617   -1.177114
H        4.287490   -0.762767    0.614327
H        2.833837   -1.418218   -0.129580
H        3.027458    1.278975   -1.224263
C        3.298484    1.717828    0.900046
H        3.226747    1.208988    1.868028
H        4.315576    2.131622    0.813995
H        2.600251    2.560537    0.912816

28
Pd-I-t_173, G=-721.633231 a.u.
C        3.420916   -2.059978   -0.078382
C        2.046370   -2.115417   -0.144536
C        1.085902   -1.052578   -0.108742
C        4.311474   -0.961035    0.043475
C        1.446313    0.323215    0.010474
C        4.005571    0.380013    0.129854
C        2.726097    0.975748    0.117194
H        3.913654   -3.030102   -0.128649
H        1.590945   -3.098086   -0.238736
H        5.367409   -1.219619    0.071448
H        4.845591    1.067746    0.218779
C        1.041764    2.469488    0.153422
H        0.437929    3.368097    0.194116
C        2.424767    2.360436    0.207433
H        3.139660    3.168017    0.300258
O       -0.163884   -1.373290   -0.189089
N        0.449942    1.248762    0.034983
Pd      -1.457047    0.272123   -0.121640
C       -3.766757    0.743044   -0.167598
C       -3.265717   -0.657573   -0.257014
H       -4.267396    1.116441   -1.064318
H       -4.343936    0.968107    0.733602
H       -2.862533    1.502261   -0.070791
H       -3.339257   -1.105848   -1.250948
C       -3.548171   -1.629508    0.866342
H       -3.442102   -1.156482    1.849490
H       -4.570680   -2.032599    0.797575
H       -2.854818   -2.475716    0.819915

30
Pd-I-t_174, G=-722.780088 a.u.
C       -2.511408    1.929216   -0.005299
C       -1.434024    1.060122   -0.027085
C       -1.643138   -0.316784    0.032310
C       -2.949447   -0.873568    0.121769
C       -4.048454    0.012979    0.146162
C       -3.818767    1.380960    0.082124
H       -5.066424   -0.363728    0.211530
H       -4.660895    2.067927    0.098829
C       -1.361296   -2.476751    0.085230
H       -0.818015   -3.414881    0.085502
N       -0.678731   -1.286715    0.008802
O       -0.072945    1.422574   -0.099979
C       -2.733587   -2.287748    0.155337
H       -3.484671   -3.064523    0.220641
C        0.236183    2.791927   -0.347118
H        1.320836    2.859317   -0.432405
H       -0.234196    3.126466   -1.278677
H       -0.108444    3.416543    0.484756
H       -2.382449    3.005152   -0.049829
Pd       1.228363   -0.407450   -0.117183
C        3.440753   -1.140576   -0.274640
C        3.170949    0.309455   -0.203166
H        3.822313   -1.505523   -1.230119
H        3.993185   -1.557700    0.571517
H        2.409412   -1.764805   -0.188515
H        3.290691    0.851152   -1.144838
C        3.590409    1.083984    1.024791
H        3.380594    0.526482    1.944952
H        4.669445    1.301983    1.006802
H        3.069551    2.045947    1.086013

30
Pd-I-t_175, G=-722.762307 a.u.
C        2.662807   -1.301845   -0.033128
C        1.576463   -0.439241   -0.028622
C        1.578306    0.965686    0.070843
C        2.896621    1.486192    0.164772
C        4.026155    0.644811    0.161528
C        3.955151   -0.744007    0.065988
H        3.040910    2.558439    0.244820
H        5.005056    1.113564    0.238284
H        4.847183   -1.361571    0.065040
C        0.423285    3.063844    0.152579
H       -0.597391    3.457658    0.140732
H        0.904802    3.423951    1.078983
H        0.967163    3.524978   -0.691162
C        0.746065   -2.493485   -0.213398
H       -0.073956   -3.187994   -0.307201
N        0.388159    1.619760    0.072347
O        0.387383   -1.153895   -0.140493
C        2.091485   -2.630731   -0.153969
H        2.626391   -3.570351   -0.193530
Pd      -1.275541    0.331060   -0.120110
C       -3.595699    0.589894   -0.304143
C       -3.033395   -0.772580   -0.235437
H       -4.035985    0.874328   -1.261860
H       -4.230010    0.879910    0.537840
H       -2.713540    1.411877   -0.204924
H       -3.021100   -1.319253   -1.181405
C       -3.290027   -1.629199    0.982195
H       -3.208454   -1.048683    1.908597
H       -4.298909   -2.069971    0.954212
H       -2.576742   -2.458851    1.038932

34
Pd-I-t_176, G=-1028.851085 a.u.
C        3.266111    0.651143    0.161252
C        1.882484    0.482740    0.068571
C        1.385726   -0.826800   -0.037601
C        2.237329   -1.975602   -0.060996
C        3.624074   -1.767390    0.035566
C        4.121878   -0.469089    0.146106
H        3.696467    1.646993    0.243888
H        4.311152   -2.610826    0.022924
H        5.195161   -0.313133    0.220082
C        0.075214   -2.579474   -0.234720
H       -0.857275   -3.119820   -0.337742
C        0.851750    2.791413    1.556323
H        0.136654    3.620996    1.570684
H        0.690714    2.177238    2.446832
H        1.868553    3.197804    1.586562
N        0.071712   -1.207013   -0.140059
C        1.031391    2.920981   -1.317244
H        0.320372    3.753780   -1.344465
H        2.042840    3.320417   -1.185563
H        0.983249    2.390327   -2.272368
C        1.357768   -3.096209   -0.189759
H        1.628837   -4.142471   -0.247010
P        0.584126    1.751360    0.047365
Pd      -1.355293    0.270606   -0.126773
C       -3.713728    0.494164   -0.295129
C       -3.089883   -0.860117   -0.225912
H       -4.171582    0.741203   -1.255906
H       -4.388205    0.724861    0.535106
H       -2.906064    1.348558   -0.181102
H       -3.089547   -1.408931   -1.169427
C       -3.370076   -1.722490    0.986653
H       -3.315942   -1.143664    1.915980
H       -4.375581   -2.168929    0.931162
H       -2.650437   -2.543191    1.063181

28
Pd-I-t_177, G=-1044.622154 a.u.
C        3.774948   -1.808889   -0.016959
C        2.406298   -1.998518   -0.085320
C        1.346677   -1.052540   -0.074810
C        4.541207   -0.626562    0.083667
C        1.531663    0.348366    0.014930
C        4.088133    0.676528    0.140548
C        2.756796    1.130375    0.111760
H        4.359143   -2.727259   -0.045983
H        2.081049   -3.033498   -0.159439
H        5.619015   -0.766417    0.120328
H        4.847122    1.453796    0.217068
C        0.948165    2.459722    0.113064
H        0.266542    3.301517    0.133697
C        2.334643    2.479845    0.172382
H        2.973839    3.349721    0.249866
N        0.463999    1.191552    0.019080
S       -0.270458   -1.700951   -0.180893
Pd      -1.483162    0.290808   -0.111872
C       -3.802650    1.008974   -0.214194
C       -3.387404   -0.441130   -0.234146
H       -4.268797    1.355087   -1.141012
H       -4.417019    1.279468    0.650661
H       -2.889038    1.705406   -0.108182
H       -3.518623   -0.919995   -1.207754
C       -3.845289   -1.317974    0.915084
H       -3.638750   -0.853954    1.886667
H       -4.929451   -1.507466    0.861260
H       -3.339354   -2.288415    0.893612

30
Pd-I-t_178, G=-1045.788444 a.u.
C        2.700776    1.795385   -0.409014
C        1.568205    1.011954   -0.201275
C        1.695940   -0.372642   -0.049448
C        2.978694   -1.009064   -0.085753
C        4.113806   -0.202797   -0.279863
C        3.967717    1.175656   -0.438329
H        5.106628   -0.646031   -0.314430
H        4.847955    1.793217   -0.596060
C        1.323419   -2.502917    0.221188
H        0.737076   -3.402726    0.369489
N        0.695039   -1.281770    0.135981
C        2.699361   -2.399425    0.097361
H        3.411555   -3.213744    0.131709
H        2.614252    2.869536   -0.548943
S       -0.104516    1.669262   -0.138957
C       -0.158391    2.379131    1.560135
H       -1.183391    2.705392    1.753754
H        0.146216    1.627700    2.289519
H        0.515526    3.238177    1.596882
Pd      -1.248016   -0.418708    0.081010
C       -3.487976   -1.261528    0.212862
C       -3.212827    0.197744    0.011380
H       -3.948845   -1.510656    1.171984
H       -4.024081   -1.735381   -0.615096
H       -2.496640   -1.877615    0.245119
H       -3.430052    0.815699    0.886940
C       -3.650327    0.832139   -1.293058
H       -3.338195    0.234374   -2.157562
H       -4.746426    0.930063   -1.337646
H       -3.226237    1.834951   -1.407796

34
Pd-I-t_179, G=-762.454982 a.u.
C       -2.596646    1.495898   -0.042112
C       -1.541926    0.577189   -0.038537
C       -1.678553   -0.799193    0.067836
C       -2.991153   -1.267042    0.179967
C       -4.079333   -0.375313    0.181850
C       -3.904339    1.003008    0.072021
H       -3.183033   -2.331944    0.266548
H       -5.082624   -0.779472    0.271071
H       -4.757903    1.672938    0.074644
C       -0.504171   -2.561996   -1.122243
H        0.421555   -3.142841   -1.135371
H       -1.353771   -3.254706   -1.074573
H       -0.575835   -1.974955   -2.040145
C       -0.643540    2.602776   -0.241054
H        0.206517    3.257880   -0.345947
N       -0.483511   -1.643634    0.052498
C       -0.374773   -2.429654    1.314748
H       -1.217313   -3.122890    1.430524
H        0.552825   -3.007228    1.294401
H       -0.357247   -1.746890    2.166707
O       -0.335389    1.239521   -0.158572
C       -1.976727    2.799232   -0.175169
H       -2.474269    3.758205   -0.217944
Pd       1.330609   -0.242670   -0.118793
C        3.672568   -0.498882   -0.258388
C        3.076417    0.852738   -0.241002
H        4.137790   -0.791966   -1.201638
H        4.293729   -0.743081    0.606985
H        2.810589   -1.322360   -0.160839
H        3.037250    1.363211   -1.206568
C        3.272380    1.754269    0.948673
H        3.218246    1.208182    1.896806
H        4.265147    2.226672    0.896571
H        2.536800    2.565153    0.964804

28
Pd-I-t_180, G=-741.869214 a.u.
C        3.370441   -2.158963   -0.097098
C        1.998656   -2.132784   -0.142549
C        1.089212   -1.017613   -0.095708
C        4.330323   -1.107876    0.009836
C        1.581137    0.322785    0.016972
C        4.113070    0.242129    0.097945
C        2.851226    0.899487    0.101734
H        3.805101   -3.154360   -0.152707
H        1.482888   -3.085399   -0.228189
H        5.367617   -1.430864    0.022176
H        4.984258    0.887392    0.173172
C        1.293131    2.516203    0.164039
H        0.664323    3.392489    0.205296
C        2.631790    2.320567    0.195750
H        3.392806    3.084090    0.276316
O       -0.161337   -1.251817   -0.155856
O        0.633472    1.317272    0.055878
Pd      -1.571858    0.311011   -0.108024
C       -3.910804    0.680692   -0.175894
C       -3.324160   -0.688441   -0.267953
H       -4.434239    1.009244   -1.076872
H       -4.497938    0.859372    0.728042
H       -3.062695    1.484166   -0.091340
H       -3.312909   -1.124283   -1.270180
C       -3.533241   -1.688864    0.835543
H       -3.495632   -1.229665    1.828567
H       -4.522109   -2.158093    0.719070
H       -2.787756   -2.488181    0.779862

26
Pd-I-t_181, G=-703.385973 a.u.
C       -1.754588   -2.352685    0.183547
C       -3.043746   -1.939011    0.210118
C       -3.032985   -0.492950    0.100371
C       -1.684537   -0.148366    0.013990
C       -3.988640    0.538593    0.065016
C       -1.153444    1.144038   -0.107035
C       -2.138528    2.151919   -0.140440
C       -3.508588    1.842883   -0.055218
H       -5.052150    0.331644    0.128142
H       -1.285080   -3.323118    0.235541
H       -3.908768   -2.582707    0.297327
H       -4.220526    2.664432   -0.085744
O       -0.885459   -1.282320    0.063452
O        0.149747    1.377193   -0.179335
H       -1.811900    3.183379   -0.233435
Pd       1.279627   -0.330570   -0.110410
C        3.628059   -0.872753   -0.134506
C        3.082739    0.525037   -0.269933
H        4.176609   -1.226603   -1.012025
H        4.204664   -1.035888    0.780386
H        2.768314   -1.638095   -0.049432
H        3.148001    0.936339   -1.280726
C        3.371254    1.549419    0.802262
H        3.310427    1.118611    1.807639
H        4.380058    1.971677    0.674424
H        2.651226    2.370846    0.734793

26
Pd-I-t_182, G=-1088.141695 a.u.
C       -0.631638    2.317730   -0.275074
C       -1.951241    2.584385   -0.216202
C       -2.639353    1.318578   -0.061530
C       -1.631921    0.346512   -0.039188
C       -3.975635    0.908443    0.054508
C       -1.893431   -1.007449    0.088836
C       -3.216916   -1.415291    0.203568
C       -4.243002   -0.452181    0.185892
H       -4.783274    1.632714    0.041047
H        0.250963    2.925300   -0.393447
H       -2.399473    3.566350   -0.278778
H       -5.269923   -0.790661    0.276688
O       -0.390982    0.938761   -0.166205
H       -3.452753   -2.469091    0.304623
Cl      -0.557238   -2.164364    0.097993
Pd       1.410493   -0.418464   -0.114676
C        3.774787   -0.505945   -0.250196
C        3.067010    0.794573   -0.202117
H        4.270245   -0.722222   -1.199178
H        4.412393   -0.709712    0.613724
H        2.997371   -1.393101   -0.184556
H        2.977462    1.320832   -1.156201
C        3.179171    1.678096    1.007319
H        3.182317    1.108858    1.942604
H        4.127563    2.235828    0.955638
H        2.378327    2.423663    1.041786

26
Pd-I-t_183, G=-727.773928 a.u.
C       -0.785728    2.255957   -0.256289
C       -2.124046    2.413162   -0.200046
C       -2.712264    1.095519   -0.049381
C       -1.627553    0.216545   -0.026775
C       -4.006503    0.561743    0.064961
C       -1.771432   -1.151161    0.100221
C       -3.038000   -1.690479    0.213370
C       -4.146884   -0.818811    0.194450
H       -4.878933    1.206198    0.052247
H        0.045339    2.933712   -0.367986
H       -2.647330    3.357468   -0.260653
H       -5.139557   -1.247535    0.283521
O       -0.434134    0.899188   -0.149970
H       -3.164227   -2.763014    0.313233
F       -0.633113   -1.924141    0.106801
Pd       1.345319   -0.479209   -0.104655
C        3.700481   -0.738366   -0.217373
C        3.068727    0.606626   -0.229214
H        4.204429   -1.009815   -1.147935
H        4.311421   -0.943870    0.665029
H        2.876962   -1.572804   -0.146914
H        3.016744    1.095832   -1.205918
C        3.235728    1.537665    0.936430
H        3.198642    1.017370    1.898974
H        4.220086    2.026533    0.861460
H        2.487686    2.336904    0.925500

30
Pd-I-t_184, G=-743.038208 a.u.
C        0.649101   -2.471776   -0.225302
C        1.981150   -2.677187   -0.165175
C        2.615570   -1.379113   -0.040366
C        1.569262   -0.458528   -0.035426
C        3.930976   -0.895753    0.064164
C        1.727034    0.918690    0.063921
C        3.032878    1.389896    0.167047
C        4.111472    0.479261    0.165964
H        4.779855   -1.570828    0.064848
H       -0.205935   -3.121169   -0.324321
H        2.470361   -3.640522   -0.206885
H        5.116844    0.879703    0.247665
O        0.350959   -1.104455   -0.146442
O        0.566603    1.672046    0.048884
H        3.236170    2.451115    0.247954
C        0.695003    3.104933    0.142080
H        1.172270    3.378862    1.087369
H        1.273335    3.486016   -0.704464
H       -0.319114    3.500632    0.108483
Pd      -1.349275    0.349852   -0.118209
C       -3.698358    0.621066   -0.247892
C       -3.080452   -0.727736   -0.222482
H       -4.184699    0.884724   -1.189539
H       -4.316619    0.856335    0.621921
H       -2.858192    1.447851   -0.177389
H       -3.038681   -1.244458   -1.185192
C       -3.266357   -1.625252    0.969358
H       -3.222968   -1.076811    1.916168
H       -4.255200   -2.105845    0.909358
H       -2.524976   -2.430547    0.986767

32
Pd-I-t_185, G=-1047.877273 a.u.
C       -3.633202    1.865233    0.393875
C       -2.291465    1.927672    0.082201
C       -1.347785    0.893323   -0.212778
C       -4.516409    0.754293    0.510271
C       -1.731207   -0.472544   -0.113886
C       -4.220198   -0.578803    0.389825
C       -2.941196   -1.143359    0.131118
H       -4.102233    2.830996    0.567636
H       -1.889892    2.935089    0.042538
H       -5.550848    1.002868    0.731153
H       -5.032697   -1.288069    0.524100
C       -1.317111   -2.661635   -0.160299
H       -0.645946   -3.498183   -0.281012
C       -2.641751   -2.549909    0.086960
H       -3.343098   -3.360258    0.228163
O       -0.744710   -1.418738   -0.283003
P        0.272844    1.263811   -0.865921
C        0.649763    3.002267   -0.326065
H        1.687863    3.203353   -0.606127
H        0.027362    3.724119   -0.864460
H        0.541831    3.153066    0.752410
Pd       1.557923   -0.517665   -0.121753
C        3.912582   -1.195515    0.281360
C        3.432951    0.233451    0.113351
H        4.538688   -1.535942   -0.547245
H        4.414128   -1.359701    1.240332
H        3.054970   -1.936079    0.304868
H        3.718929    0.686457   -0.838074
C        3.605637    1.163192    1.292376
H        3.233260    0.725120    2.224491
H        4.677468    1.373645    1.432751
H        3.107100    2.122862    1.132122

34
Pd-I-t_186, G=-1049.117730 a.u.
C        3.175411   -0.986958   -0.082122
C        1.880617   -0.452647   -0.043956
C        1.578319    0.905030    0.026309
C        2.684024    1.769563    0.059153
C        3.996511    1.270911    0.023152
C        4.258643   -0.097536   -0.047368
H        2.532019    2.843791    0.113946
H        4.824795    1.971752    0.051335
H        5.280458   -0.462702   -0.074178
C       -0.415894    2.508827   -1.397396
H       -1.443592    2.883309   -1.414933
H        0.270431    3.360869   -1.352141
H       -0.230364    1.947725   -2.316986
C        1.677177   -2.659772   -0.150524
H        1.079844   -3.557298   -0.190572
C       -0.384226    2.504337    1.520186
H        0.289614    3.365421    1.461799
H       -1.416263    2.866242    1.561106
H       -0.171713    1.943168    2.433824
O        0.950058   -1.469970   -0.085827
C        3.006113   -2.423019   -0.151240
H        3.782953   -3.173461   -0.195758
P       -0.174122    1.408502    0.057613
Pd      -1.277302   -0.621381    0.077476
C       -3.523493   -1.583774    0.329539
C       -3.234572   -0.097892    0.290659
H       -3.941184   -1.914020    1.284512
H       -4.144547   -1.917898   -0.506299
H       -2.579672   -2.213806    0.229634
H       -3.323858    0.391672    1.263294
C       -3.854190    0.701518   -0.833001
H       -3.651628    0.264263   -1.816368
H       -4.946554    0.725331   -0.702026
H       -3.510132    1.739901   -0.832023

28
Pd-I-t_187, G=-1064.850077 a.u.
C        3.749561   -1.903474   -0.041029
C        2.377822   -2.026494   -0.091980
C        1.346043   -1.035074   -0.069606
C        4.579787   -0.753356    0.049853
C        1.662030    0.344334    0.020730
C        4.197941    0.563327    0.112894
C        2.870151    1.063857    0.100652
H        4.287739   -2.847597   -0.077374
H        2.002127   -3.043908   -0.162131
H        5.648293   -0.949229    0.071807
H        4.983845    1.310936    0.179760
C        1.156974    2.508832    0.131435
H        0.440718    3.315861    0.156536
C        2.507406    2.453663    0.170328
H        3.186785    3.291527    0.240597
O        0.624633    1.247115    0.041092
S       -0.270182   -1.617216   -0.154964
Pd      -1.589861    0.321130   -0.100732
C       -3.932693    0.955573   -0.209177
C       -3.454182   -0.471452   -0.251903
H       -4.430473    1.276686   -1.127933
H       -4.536901    1.183839    0.672912
H       -3.054361    1.690862   -0.126879
H       -3.496958   -0.934202   -1.240697
C       -3.841849   -1.402975    0.868852
H       -3.700188   -0.948792    1.854988
H       -4.907634   -1.660958    0.770921
H       -3.277464   -2.339021    0.825536

26
Pd-I-t_188, G=-1026.365627 a.u.
C       -0.668666    2.321455   -0.258892
C       -1.998652    2.555572   -0.203358
C       -2.654303    1.271712   -0.055865
C       -1.628500    0.322948   -0.033071
C       -3.978805    0.818796    0.056527
C       -1.767801   -1.058156    0.090616
C       -3.108001   -1.472292    0.200455
C       -4.174349   -0.556244    0.183325
H       -4.816039    1.509617    0.044429
H        0.197482    2.954743   -0.368069
H       -2.469155    3.527755   -0.262567
H       -5.187211   -0.940810    0.272237
O       -0.398630    0.962876   -0.156940
H       -3.315015   -2.533638    0.300755
S       -0.375477   -2.143538    0.104408
Pd       1.333178   -0.419860   -0.111464
C        3.660002   -0.519972   -0.253584
C        3.034079    0.809287   -0.231726
H        4.121977   -0.813279   -1.197890
H        4.290295   -0.758936    0.606788
H        2.816423   -1.397822   -0.141312
H        2.988810    1.326053   -1.192542
C        3.200731    1.705625    0.971181
H        3.149519    1.138582    1.907661
H        4.172768    2.222360    0.947858
H        2.426236    2.480158    1.001352

30
Pd-I-t_189, G=-1066.033040 a.u.
C        0.562749    2.425695    0.661298
C        1.868332    2.738326    0.534006
C        2.558514    1.528752    0.135183
C        1.573288    0.537717    0.054296
C        3.883739    1.175570   -0.159285
C        1.813985   -0.784280   -0.300545
C        3.139526   -1.110974   -0.605491
C        4.154704   -0.141726   -0.525907
H        4.680170    1.911068   -0.109151
H       -0.315795    2.982906    0.944602
H        2.303456    3.713081    0.706038
H        5.172830   -0.430787   -0.765936
O        0.338919    1.073004    0.373395
H        3.383342   -2.123664   -0.911661
S        0.467613   -1.965122   -0.402237
C        0.673201   -2.906033    1.169556
H       -0.141971   -3.632901    1.205945
H        1.628363   -3.433647    1.142932
H        0.625862   -2.241435    2.033195
Pd      -1.408346   -0.318780    0.003929
C       -3.769284   -0.404822   -0.015016
C       -3.092854    0.888400    0.187251
H       -4.305498   -0.791579    0.853774
H       -4.348010   -0.485335   -0.938590
H       -2.956033   -1.268905   -0.187130
H       -3.069310    1.258156    1.215191
C       -3.130798    1.946890   -0.880025
H       -3.063642    1.523396   -1.887840
H       -4.082369    2.497025   -0.815978
H       -2.331260    2.683321   -0.749401

32
Pd-I-t_190, G=-757.483659 a.u.
C       -3.231909   -0.457820    0.179118
C       -3.203142   -1.811048    0.186961
C       -1.052298   -1.128415    0.006054
H       -4.006844   -2.527953    0.258662
N       -1.867017   -2.196914    0.080482
N       -1.902416   -0.047941    0.067752
C       -1.425192   -3.590807    0.055377
H       -1.714577   -4.090468    0.983666
H       -1.875539   -4.108966   -0.795327
H       -0.340322   -3.604951   -0.042691
H       -4.066138    0.220995    0.244019
C       -1.393175    1.266970    0.008064
C       -2.215463    2.392204    0.031215
N       -0.049773    1.354773   -0.078897
C       -1.620816    3.649243   -0.042978
H       -3.291764    2.294573    0.102051
C        0.512882    2.574520   -0.155071
C       -0.232769    3.747018   -0.140016
H       -2.239575    4.540792   -0.027384
H        1.593246    2.594296   -0.229019
H        0.266476    4.707162   -0.203456
Pd       0.967139   -0.536958   -0.129227
C        3.089565   -1.522509   -0.357875
C        3.002848   -0.055561   -0.224393
H        3.392982   -1.889971   -1.339808
H        3.612744   -2.034903    0.453641
H        1.996367   -2.027679   -0.253645
H        3.165904    0.503470   -1.148321
C        3.544866    0.604722    1.022530
H        3.293867    0.039687    1.927165
H        4.641287    0.678164    0.972594
H        3.165568    1.625281    1.143008

34
Pd-I-t_191, G=-833.696037 a.u.
C        2.703073    1.157089    0.110212
C        2.411103    2.496263    0.135830
C        0.408712    1.413957   -0.003431
H        3.059785    3.356350    0.195009
N        1.026408    2.614897    0.066190
N        1.450972    0.528681    0.026196
C        0.329218    3.901225    0.067795
H        0.547639    4.441381    0.992693
H        0.649527    4.498677   -0.789712
H       -0.741136    3.710143    0.000509
C        1.293770   -0.846733   -0.027582
C        2.445555   -1.655737   -0.002614
N        0.031689   -1.301149   -0.102855
C        2.223060   -3.042139   -0.069253
C       -0.146998   -2.631005   -0.169410
C        0.922904   -3.528596   -0.155238
H        3.068362   -3.724003   -0.054910
H       -1.172043   -2.975669   -0.234599
H        0.726844   -4.593500   -0.210994
C        3.747210   -1.021033    0.085957
H        4.626423   -1.656843    0.106561
C        3.874942    0.331768    0.141286
H        4.848940    0.803795    0.206820
Pd      -1.417770    0.317364   -0.123370
C       -3.724566    0.741779   -0.321076
C       -3.263952   -0.656943   -0.211908
H       -4.126853    1.029703   -1.294045
H       -4.351569    1.090428    0.503637
H       -2.797205    1.504870   -0.221145
H       -3.286433   -1.226341   -1.143531
C       -3.604193   -1.452207    1.026893
H       -3.489957   -0.857454    1.940029
H       -4.648125   -1.796794    0.985638
H       -2.979291   -2.346623    1.121608

30
Pd-I-t_192, G=-718.956472 a.u.
C       -3.246515    0.520359    0.165485
C       -1.020957    1.704380   -0.008045
C       -1.268700    3.067427   -0.004563
C       -3.578475   -0.800190    0.186905
C       -1.321237   -0.673503    0.009272
H       -4.540184   -1.284246    0.260369
N       -2.389825   -1.512603    0.090692
N       -1.869166    0.575065    0.057073
C       -2.299269   -2.963389    0.081042
H       -2.692661   -3.380273    1.014095
H       -2.861460   -3.377900   -0.762164
H       -1.248509   -3.236980   -0.019199
C        0.948265    2.644407   -0.165030
H        2.024638    2.698244   -0.253651
C        0.014202    3.671883   -0.106039
H        0.224895    4.733420   -0.134736
H       -3.860293    1.405547    0.216644
H       -2.228018    3.564504    0.060183
N        0.310527    1.434876   -0.102380
Pd       0.799150   -0.566238   -0.131125
C        2.672921   -2.005297   -0.296293
C        2.867670   -0.528540   -0.236400
H        2.934073   -2.470790   -1.249885
H        3.104830   -2.558795    0.543093
H        1.524695   -2.293607   -0.195960
H        3.165451   -0.075024   -1.183925
C        3.573379    0.060568    0.968095
H        3.219310   -0.388575    1.903636
H        4.662439   -0.098199    0.914897
H        3.401402    1.139638    1.034096

32
Pd-I-t_193, G=-795.163487 a.u.
C        2.882127    0.562473    0.102118
C        1.121876   -1.077840   -0.046393
C        2.012292   -2.149469   -0.033966
C        3.405247   -1.827967    0.052055
C        3.831015   -0.516224    0.118351
C        2.861039    1.946618    0.144585
C        0.672755    1.277539    0.002613
H        4.149694   -2.620374    0.065944
H        4.887526   -0.279818    0.183082
H        3.661845    2.665933    0.209947
N        1.523912    2.337956    0.083032
N        1.530823    0.223478    0.017580
C        1.091137    3.725999    0.103927
H        1.404991    4.210946    1.034106
H        1.516341    4.272006   -0.744520
H        0.002978    3.745114    0.036449
C       -0.157482   -2.797777   -0.175254
H       -1.084327   -3.350912   -0.249507
C        1.139561   -3.290216   -0.120446
H        1.423277   -4.334502   -0.142196
N       -0.170170   -1.408559   -0.127574
Pd      -1.323311    0.362240   -0.127100
C       -3.590138    1.050616   -0.259529
C       -3.236256   -0.397406   -0.227116
H       -4.017897    1.401569   -1.201804
H       -4.180154    1.394937    0.595103
H       -2.621894    1.724987   -0.166462
H       -3.350187   -0.913022   -1.182921
C       -3.662925   -1.225430    0.966526
H       -3.469905   -0.703416    1.911028
H       -4.739738   -1.454821    0.927244
H       -3.123700   -2.177304    0.995024

29
Pd-I-t_194, G=-701.756471 a.u.
C       -1.921917   -0.728058    0.077766
C       -3.103977   -1.486464    0.193060
C       -2.708730   -2.829532    0.198510
C       -1.306078   -2.833393    0.086008
N       -0.832192   -1.573915    0.013166
H       -4.115641   -1.106147    0.263590
H       -3.349222   -3.699262    0.273597
H       -0.635818   -3.684355    0.054859
C       -1.686836    0.679022    0.014720
C       -2.709372    1.657926    0.047489
N       -0.378846    1.086271   -0.089722
C       -2.393442    2.999039   -0.033886
H       -3.739643    1.330529    0.134423
C       -0.084471    2.397035   -0.175102
C       -1.048430    3.390405   -0.151689
H       -3.182106    3.746336   -0.009561
H        0.968359    2.639423   -0.265598
H       -0.759231    4.432990   -0.223366
Pd       0.989656   -0.499837   -0.124741
C        3.272920   -1.060090   -0.322397
C        2.850264    0.370155   -0.223491
H        3.682944   -1.355922   -1.290745
H        3.908901   -1.407045    0.497445
H        2.347933   -1.785780   -0.218087
H        2.948403    0.929991   -1.157447
C        3.284940    1.155235    0.998352
H        3.142486    0.579132    1.919987
H        4.349360    1.431450    0.939783
H        2.717117    2.087008    1.099074

29
Pd-I-t_195, G=-722.001205 a.u.
C        0.434565    2.804724   -0.155299
C       -0.660074    3.604635   -0.106491
C       -1.799455    2.743905   -0.017070
C       -1.340309    1.456895   -0.015852
O        0.044774    1.483970   -0.099589
H        1.495971    2.978661   -0.229102
H       -0.663918    4.684991   -0.132884
H       -2.832733    3.055915    0.036950
C       -1.966624    0.145517    0.044629
C       -3.359520    0.013298    0.142020
N       -1.155738   -0.942140    0.001248
C       -3.919804   -1.256754    0.193871
H       -3.986610    0.897138    0.176286
C       -1.711000   -2.167337    0.052932
C       -3.081604   -2.373396    0.148507
H       -4.996239   -1.375044    0.268919
H       -1.022541   -3.004699    0.015207
H       -3.477049   -3.382269    0.186236
Pd       1.008538   -0.543132   -0.131478
C        3.031192   -1.737329   -0.302324
C        3.053888   -0.265056   -0.219668
H        3.337258   -2.157806   -1.262152
H        3.479616   -2.258683    0.546885
H        1.898563   -2.127752   -0.234041
H        3.241977    0.257840   -1.160795
C        3.588944    0.419793    1.009746
H        3.302785   -0.098963    1.931128
H        4.688659    0.444459    0.972353
H        3.252308    1.460136    1.070995

31
Pd-I-t_196, G=-798.188689 a.u.
C       -3.699363    1.509209    0.014533
C       -2.311427    1.714202   -0.055040
C       -1.313865    0.721731   -0.048064
C       -4.391479    0.302266    0.104497
C       -1.375861   -0.663307    0.020551
C       -3.906601   -1.015000    0.148315
C       -2.588712   -1.473173    0.112979
H       -4.309261    2.409194   -0.004416
H       -5.473271    0.394580    0.146674
H       -4.668366   -1.788814    0.219173
O       -0.074328    1.313230   -0.129970
N       -0.278071   -1.446233    0.008500
C       -0.731481   -2.740918    0.090425
H       -0.024848   -3.560918    0.097327
C       -0.281694    2.687761   -0.191957
C       -1.597913    2.972855   -0.149640
H       -2.039666    3.959065   -0.181920
H        0.612723    3.286325   -0.263951
C       -2.111968   -2.810347    0.155583
H       -2.713558   -3.706120    0.224624
Pd       1.608149   -0.381324   -0.121615
C        3.921937   -0.827928   -0.279418
C        3.446677    0.564424   -0.210626
H        4.358348   -1.127781   -1.234135
H        4.512906   -1.162401    0.576762
H        2.984508   -1.575042   -0.213624
H        3.447301    1.113629   -1.155862
C        3.697915    1.398288    1.016218
H        3.590639    0.818514    1.939707
H        4.724671    1.794873    0.994471
H        3.027164    2.263196    1.059579

27
Pd-I-t_197, G=-683.474919 a.u.
C       -0.175448    2.715511   -0.183657
C       -1.385895    3.319221   -0.101911
C       -2.378138    2.290418    0.015828
C       -1.729851    1.082727    0.000529
O       -0.358533    1.339840   -0.122429
H        0.843430    3.048715   -0.290590
H       -1.562554    4.386124   -0.124920
H       -3.446248    2.427043    0.100987
C       -2.073851   -0.305577    0.072819
C       -3.315598   -0.940560    0.196273
N       -1.067176   -1.252643    0.019147
C       -3.051222   -2.324009    0.218704
H       -4.281717   -0.455519    0.260456
C       -1.666234   -2.468746    0.108568
H       -3.776408   -3.123663    0.303346
H       -1.077715   -3.377950    0.088470
Pd       0.884197   -0.483712   -0.131561
C        3.057584   -1.320386   -0.277367
C        2.858837    0.140743   -0.237435
H        3.421112   -1.725067   -1.223812
H        3.584377   -1.747649    0.579820
H        1.993550   -1.893539   -0.183627
H        2.995783    0.656191   -1.190941
C        3.306785    0.926550    0.972903
H        3.087085    0.393789    1.905308
H        4.391262    1.113790    0.944452
H        2.811649    1.902902    1.016729

23
Pd-J-c_031, G=-960.931679 a.u.
C       -3.042840   -0.685176   -0.000520
H       -3.921707   -1.316079   -0.001358
C       -3.104053    0.638275    0.004050
H       -4.021486    1.214466    0.007330
F       -1.992133    1.414805    0.005075
Cl      -1.532557   -1.575748   -0.005898
Pd       0.335303    0.336784    0.001413
C        2.036191   -0.836772    0.002020
C        1.953665   -1.624895   -1.286061
H        2.872767   -0.134481    0.000791
H        1.092410   -2.300426   -1.318656
H        2.855390   -2.254704   -1.356454
H        1.943586   -0.985234   -2.173985
C        1.952797   -1.619619    1.293291
H        1.090242   -2.293380    1.328934
H        2.853271   -2.251010    1.365719
H        1.944522   -0.976427    2.178693
C        1.428817    2.137237    0.685394
C        1.425374    2.133040   -0.699893
H        2.300932    1.816665    1.248831
H        0.680382    2.694785    1.244516
H        2.294547    1.808642   -1.265692
H        0.674166    2.687061   -1.258777

23
Pd-J-c_032, G=-899.174198 a.u.
C       -2.634855   -1.152001   -0.000177
H       -3.407580   -1.918207   -0.000296
C       -3.054287    0.110526   -0.000160
H       -4.069270    0.484012   -0.000218
F       -2.142169    1.160255    0.000023
S       -0.976341   -1.744875    0.000026
Pd       0.140270    0.343305    0.000108
C        2.010468   -0.543259    0.000057
C        2.213697   -1.341864   -1.279047
H        2.671859    0.331061    0.000379
H        1.550339   -2.209973   -1.328685
H        3.253574   -1.706459   -1.316036
H        2.044234   -0.735000   -2.174563
C        2.213722   -1.342726    1.278607
H        1.550543   -2.211011    1.327617
H        3.253664   -1.707148    1.315411
H        2.044067   -0.736516    2.174526
C        0.932414    2.329086    0.689136
C        0.932477    2.328943   -0.689060
H        1.836123    2.129466    1.257557
H        0.101409    2.751108    1.248733
H        1.836243    2.129204   -1.257353
H        0.101536    2.750889   -1.248811

27
Pd-J-c_033, G=-938.823532 a.u.
C       -2.828819   -0.001028    0.592675
H       -3.766302    0.419940    0.943124
C       -2.733566   -1.316985    0.437451
H       -3.520655   -2.037423    0.629820
F       -1.595446   -1.919604    0.007197
S       -1.496250    1.156265    0.329219
C       -2.008491    1.895853   -1.281083
H       -1.252439    2.637213   -1.546586
H       -2.078738    1.129900   -2.053832
H       -2.970060    2.394150   -1.140512
Pd       0.438063   -0.376363   -0.065016
C        1.950304    1.022433    0.216566
C        1.918607    1.378156    1.688409
H        2.845788    0.451341   -0.040416
H        1.011934    1.922645    1.969063
H        2.774891    2.038974    1.899075
H        2.023762    0.503544    2.337901
C        1.745685    2.169522   -0.749192
H        0.891331    2.797408   -0.477371
H        2.639165    2.812528   -0.711303
H        1.638869    1.836976   -1.786837
C        1.792969   -1.818801   -1.153386
C        1.879436   -2.100083    0.190903
H        2.550198   -1.227077   -1.660499
H        1.099427   -2.357407   -1.795531
H        2.708843   -1.741331    0.793895
H        1.255377   -2.866888    0.644388

27
Pd-J-c_034, G=-570.768991 a.u.
C        2.715009    0.508225    0.001969
H        3.656027    1.065161    0.002380
C        2.779819   -0.985473    0.004919
H        3.775274   -1.453931    0.008490
N        1.575675    1.093605   -0.001672
O        1.767147   -1.669336    0.003129
C        1.561224    2.553660   -0.006782
H        1.025135    2.896217   -0.896542
H        1.010565    2.903086    0.871205
H        2.569829    2.979980   -0.000340
Pd      -0.197990   -0.373526   -0.000260
C       -1.869276    0.842806    0.002267
C       -1.850626    1.650218   -1.282356
H       -2.713673    0.148729   -0.000774
H       -1.013117    2.352447   -1.331406
H       -2.771643    2.251401   -1.334847
H       -1.829872    1.016765   -2.174944
C       -1.850309    1.639077    1.293901
H       -1.009946    2.337402    1.351069
H       -2.768933    2.243642    1.349653
H       -1.833976    0.997882    2.181026
C       -1.427566   -2.107572    0.683351
C       -1.425845   -2.103875   -0.696890
H       -2.272065   -1.725204    1.249669
H       -0.705970   -2.701464    1.239133
H       -2.268789   -1.718248   -1.263319
H       -0.702774   -2.694623   -1.254103

31
Pd-J-c_035, G=-876.786090 a.u.
C       -1.474554    2.367557   -0.054433
H       -1.774292    3.410957   -0.108536
C       -2.521837    1.352963    0.005519
H       -3.561111    1.698162    0.009954
N       -2.251566    0.095900    0.058231
C        1.257217    3.301804   -0.119030
H        1.943637    3.286932    0.733832
H        1.852676    3.245626   -1.036454
H        0.690242    4.236547   -0.111945
C       -3.357670   -0.847789    0.143874
H       -3.284003   -1.576365   -0.670729
H       -3.293642   -1.395220    1.091337
H       -4.335577   -0.354556    0.088868
P        0.120636    1.858675   -0.027362
Pd       0.051505   -0.502262    0.028513
C        2.112717   -0.850875    0.076147
C        2.641039   -0.352613    1.412744
H        2.169760   -1.942865    0.042867
H        2.657240    0.740520    1.476375
H        3.677677   -0.701568    1.540256
H        2.068133   -0.737932    2.263364
C        2.799691   -0.268582   -1.148871
H        2.826723    0.825918   -1.133241
H        3.843505   -0.617493   -1.174242
H        2.330552   -0.587019   -2.085575
C       -0.261017   -2.596268   -0.932831
C       -0.350953   -2.756793    0.422967
H        0.662225   -2.794898   -1.469066
H       -1.145400   -2.443048   -1.545219
H        0.497160   -3.092244    1.012928
H       -1.311111   -2.745248    0.929935

27
Pd-J-c_036, G=-893.729253 a.u.
C        2.950194    0.351124    0.214969
H        4.011338    0.465439    0.438187
C        2.192049    1.593639    0.051993
H        2.773464    2.519701    0.034297
N        0.912769    1.626817   -0.086257
C        0.317277    2.938514   -0.331122
H       -0.112543    2.939164   -1.338247
H       -0.492629    3.112770    0.380386
H        1.051569    3.747118   -0.253494
S        2.317328   -1.143161    0.039843
Pd      -0.186494   -0.373249   -0.045141
C       -2.168098    0.272467    0.179782
C       -2.593210    1.087700   -1.027805
H       -2.737834   -0.659457    0.206985
H       -2.089403    2.054065   -1.095491
H       -3.671092    1.297800   -0.945627
H       -2.444671    0.548865   -1.969462
C       -2.252750    0.963865    1.529005
H       -1.652683    1.876956    1.586225
H       -3.297970    1.258634    1.712417
H       -1.955990    0.305896    2.352368
C       -0.872484   -2.451252    0.513091
C       -0.977090   -2.320512   -0.854859
H       -1.736965   -2.340312    1.160834
H        0.002468   -2.907589    0.968371
H       -1.927987   -2.100252   -1.330978
H       -0.182303   -2.659777   -1.514307

27
Pd-J-c_037, G=-955.932169 a.u.
C        2.861693    0.917630   -0.075538
H        3.914269    1.136520   -0.151945
C        1.852194    1.816238   -0.066582
H        2.196162    2.855222   -0.103457
N        0.506037    1.629502   -0.033435
C       -0.257136    2.853168    0.151770
H       -1.222197    2.802907   -0.357061
H       -0.453865    3.077393    1.213110
H        0.276529    3.718647   -0.268521
Cl       2.501516   -0.819231   -0.000217
Pd      -0.130394   -0.359626    0.015358
C       -2.181257   -0.028635   -0.042182
C       -2.569964    0.576423   -1.384830
H       -2.577610   -1.048581    0.003532
H       -2.110629    1.551578   -1.563544
H       -3.662927    0.714882   -1.424404
H       -2.289955   -0.079681   -2.215713
C       -2.672351    0.722397    1.187417
H       -2.294011    1.743916    1.246751
H       -3.772928    0.781657    1.159936
H       -2.394553    0.204422    2.111587
C       -0.492100   -2.413188    0.769231
C       -0.484104   -2.462989   -0.613941
H       -1.422090   -2.394265    1.329580
H        0.397105   -2.658911    1.342914
H       -1.407296   -2.482604   -1.185244
H        0.412251   -2.746116   -1.158327

27
Pd-J-c_038, G=-595.563780 a.u.
C        2.964049   -0.040197   -0.035595
H        4.015865   -0.269571   -0.088282
C        2.341663    1.151029   -0.061463
H        3.004727    2.020134   -0.085713
N        0.993273    1.385481   -0.083627
C        0.607015    2.768488    0.109350
H       -0.350179    2.981159   -0.374626
H        0.508880    3.051028    1.172208
H        1.346410    3.450232   -0.339414
F        2.168886   -1.201761    0.006729
Pd      -0.056787   -0.391406    0.002874
C       -1.979265    0.357021   -0.008900
C       -2.255726    1.040322   -1.341560
H       -2.586873   -0.552868    0.054077
H       -1.601519    1.897971   -1.518088
H       -3.295134    1.407010   -1.360063
H       -2.133986    0.349015   -2.182018
C       -2.251684    1.207554    1.223897
H       -1.647586    2.116617    1.252360
H       -3.310337    1.515325    1.227583
H       -2.068087    0.649242    2.147956
C       -0.745918   -2.343755    0.763768
C       -0.774053   -2.392123   -0.619718
H       -1.650343   -2.185893    1.344112
H        0.110383   -2.722924    1.315779
H       -1.700514   -2.268324   -1.172871
H        0.061101   -2.806033   -1.179041

35
Pd-J-c_039, G=-630.218757 a.u.
C        2.413471    1.119512   -0.345949
H        3.465390    1.387727   -0.500852
C        1.505197    2.124802   -0.302590
H        1.748179    3.173146   -0.451574
N        2.099294   -0.190891   -0.244922
N        0.112227    1.823131    0.032259
C        3.184181   -1.106534    0.022443
H        2.977267   -2.102320   -0.392349
H        4.123754   -0.761478   -0.439436
H        3.395034   -1.245859    1.100385
C       -0.780514    2.527725   -0.913857
H       -1.827940    2.355556   -0.656686
H       -0.585782    3.610964   -0.882565
H       -0.587074    2.165811   -1.925265
C       -0.160165    2.293861    1.418335
H        0.014663    3.378177    1.486688
H       -1.191770    2.081464    1.705356
H        0.522591    1.785292    2.100575
Pd      -0.017961   -0.436146    0.008449
C       -2.125022   -0.683885    0.011419
C       -2.654072   -0.503443   -1.413242
H       -2.263614   -1.736906    0.290052
H       -2.517786    0.519404   -1.782276
H       -3.735559   -0.716440   -1.462425
H       -2.158693   -1.175121   -2.124726
C       -2.905008    0.145049    1.029618
H       -2.914164    1.214090    0.788213
H       -3.960728   -0.172537    1.056110
H       -2.507962    0.032871    2.045803
C        0.195130   -2.428271    0.938588
C        0.107624   -2.591789   -0.432157
H       -0.668482   -2.583478    1.578197
H        1.159187   -2.384876    1.435562
H       -0.825326   -2.888446   -0.900920
H        0.999422   -2.682148   -1.043536

31
Pd-J-c_040, G=-610.814936 a.u.
C        2.455102    1.333916    0.229953
H        3.468953    1.670515    0.411930
C        1.376982    2.131619    0.090075
H        1.558822    3.206882    0.162005
N        0.087764    1.727112   -0.141125
C       -0.890459    2.796347   -0.107577
H       -1.798608    2.514011   -0.644499
H       -1.188536    3.089322    0.915203
H       -0.499548    3.699871   -0.601262
O        2.263249   -0.062861    0.259533
C        3.230130   -0.771710   -0.514608
H        4.240449   -0.534228   -0.156604
H        3.049947   -1.840054   -0.371263
H        3.154530   -0.512603   -1.578027
Pd      -0.077532   -0.321356    0.041127
C       -2.144951   -0.470356   -0.021800
C       -2.655855   -0.090618   -1.407067
H       -2.313105   -1.543818    0.124013
H       -2.425663    0.944267   -1.673763
H       -3.751757   -0.204965   -1.446592
H       -2.228817   -0.734626   -2.183582
C       -2.809266    0.269201    1.133193
H       -2.662832    1.350071    1.086568
H       -3.896215    0.084278    1.112531
H       -2.435182   -0.079812    2.101872
C        0.069383   -2.345591    0.895907
C        0.073408   -2.474832   -0.483317
H       -0.828749   -2.528402    1.478290
H        0.998793   -2.328023    1.458732
H       -0.825501   -2.749320   -1.027041
H        1.002309   -2.575724   -1.037293

35
Pd-J-c_041, G=-916.868973 a.u.
C        0.849710    2.408561   -0.095064
H        0.821896    3.504231   -0.128010
C        2.093190    1.818986   -0.128383
H        2.985763    2.430960   -0.216849
N       -0.354332    1.805462   -0.031770
C       -1.480334    2.701634    0.173899
H       -1.779637    2.763156    1.231921
H       -1.232814    3.722418   -0.152977
H       -2.356140    2.386158   -0.397048
C        3.178680   -0.431266    1.426111
H        3.269274   -1.522346    1.490088
H        4.184406   -0.004275    1.335829
H        2.724339   -0.062290    2.350259
C        3.104490   -0.612567   -1.431195
H        4.108010   -0.171651   -1.453251
H        3.207467   -1.701796   -1.355740
H        2.597140   -0.372122   -2.370080
P        2.109892    0.062353   -0.013356
Pd      -0.357893   -0.319265    0.025802
C       -2.468525   -0.580781   -0.056853
C       -3.009700   -0.126068   -1.410617
H       -2.571606   -1.672792   -0.014943
H       -2.854106    0.940371   -1.598168
H       -4.095431   -0.311687   -1.476621
H       -2.535530   -0.672252   -2.235058
C       -3.216284   -0.018632    1.148889
H       -3.172607    1.070288    1.213146
H       -4.283279   -0.295110    1.097336
H       -2.822032   -0.421623    2.089762
C       -0.225974   -2.397284    0.816547
C       -0.180211   -2.469326   -0.561888
H       -1.150196   -2.571298    1.358588
H        0.682666   -2.426799    1.410056
H       -1.067685   -2.698980   -1.143154
H        0.764882   -2.559435   -1.087920

31
Pd-J-c_042, G=-933.814091 a.u.
C       -2.429221    1.424926   -0.506505
H       -3.368779    1.877460   -0.798981
C       -1.302743    2.172376   -0.298811
H       -1.434045    3.258348   -0.373921
N       -0.049656    1.749532   -0.027805
C        0.883242    2.796333    0.353467
H        1.002019    2.875307    1.445699
H        1.875758    2.629757   -0.072341
H        0.540085    3.777770   -0.005919
S       -2.343533   -0.324586   -0.416992
C       -3.036191   -0.706952    1.254281
H       -4.080186   -0.385737    1.286861
H       -2.992110   -1.790343    1.406695
H       -2.462507   -0.192746    2.027901
Pd       0.224337   -0.335373   -0.073519
C        2.314644   -0.344881    0.109146
C        2.792393    0.224523    1.440075
H        2.548272   -1.416076    0.107049
H        2.579149    1.288880    1.553290
H        3.884865    0.101115    1.526798
H        2.336799   -0.300276    2.287715
C        2.956388    0.274489   -1.128372
H        2.681337    1.322490   -1.273911
H        4.055286    0.233173   -1.046047
H        2.675311   -0.267107   -2.038725
C        0.360103   -2.407578   -0.879391
C        0.216559   -2.486741    0.492793
H        1.333773   -2.496997   -1.351218
H       -0.497316   -2.508500   -1.537798
H        1.071608   -2.646416    1.142647
H       -0.755733   -2.665275    0.942507

31
Pd-J-c_043, G=-995.601695 a.u.
C        2.861676   -0.081706    0.662157
H        3.800512   -0.265913    1.168177
C        2.261789    1.104932    0.652756
H        2.753961    1.912251    1.192949
N        1.042613    1.464571   -0.042627
C        1.345515    1.705429   -1.493464
H        0.423144    1.987276   -2.005396
H        2.079087    2.514086   -1.602959
H        1.744493    0.795975   -1.943788
C        0.525045    2.722271    0.559991
H       -0.394259    3.019346    0.056592
H        0.323722    2.564599    1.620941
H        1.258928    3.531983    0.449980
Cl       2.221909   -1.495607   -0.147944
Pd      -0.379420   -0.417372   -0.009977
C       -2.299763    0.390782    0.047906
C       -2.468796    1.254352   -1.185578
H       -2.936575   -0.493323   -0.025152
H       -1.843495    2.151605   -1.174672
H       -3.513865    1.600210   -1.225357
H       -2.280842    0.701763   -2.111804
C       -2.497447    1.068387    1.388525
H       -1.871020    1.953088    1.521001
H       -3.544002    1.406317    1.452255
H       -2.329859    0.387626    2.228926
C       -1.206614   -2.371132    0.682930
C       -1.229074   -2.366488   -0.698109
H       -2.101974   -2.169241    1.263762
H       -0.376831   -2.813990    1.228163
H       -2.141801   -2.161476   -1.250220
H       -0.420739   -2.810723   -1.273705

31
Pd-J-c_044, G=-635.240679 a.u.
C       -2.608908   -1.319974   -0.386085
H       -3.427294   -1.980550   -0.642340
C       -2.658271    0.003599   -0.345839
H       -3.606738    0.484079   -0.583406
N       -1.568560    0.882915    0.040769
C       -1.834455    1.356712    1.437059
H       -1.045614    2.046148    1.740479
H       -2.801298    1.874705    1.490181
H       -1.849730    0.501102    2.114099
C       -1.570374    2.048456   -0.886529
H       -0.790529    2.750238   -0.589012
H       -1.384171    1.705550   -1.906015
H       -2.538147    2.567392   -0.852739
F       -1.466775   -2.005968   -0.090143
Pd       0.376791   -0.389722    0.028254
C        1.927394    0.990340   -0.029430
C        1.726343    2.025547    1.057274
H        2.803281    0.376878    0.194064
H        0.893952    2.704594    0.851204
H        2.633709    2.647078    1.112174
H        1.589319    1.577143    2.046637
C        1.988879    1.518022   -1.449778
H        1.101680    2.092734   -1.730121
H        2.848812    2.201928   -1.528525
H        2.141298    0.724454   -2.187540
C        1.806627   -2.023232   -0.483363
C        1.713914   -1.952622    0.892451
H        2.647854   -1.590102   -1.016691
H        1.190351   -2.718143   -1.049142
H        2.475343   -1.458735    1.489467
H        1.019532   -2.587075    1.438867

31
Pd-J-c_045, G=-610.837717 a.u.
C        2.327296   -1.469972   -0.294698
H        3.150393   -2.178084   -0.464388
C        2.622197   -0.149689   -0.282934
H        3.629597    0.245113   -0.396071
O        1.142251   -1.992728   -0.124396
N        1.571213    0.835746    0.006075
C        1.593602    1.900268   -1.021689
H        1.396536    1.458254   -1.999971
H        0.837818    2.658815   -0.802064
H        2.581305    2.385892   -1.045786
C        1.827990    1.432823    1.343459
H        1.815742    0.639226    2.092142
H        2.817063    1.915235    1.356192
H        1.067462    2.177865    1.586508
Pd      -0.294244   -0.420676    0.031481
C       -1.808040    1.029736    0.041053
C       -2.020201    1.539737   -1.384988
H       -2.703176    0.472114    0.346135
H       -1.142114    2.070655   -1.770292
H       -2.863206    2.249484   -1.424221
H       -2.246494    0.727343   -2.085404
C       -1.607128    2.162887    1.042486
H       -0.785397    2.830223    0.758029
H       -2.511211    2.790948    1.097478
H       -1.407656    1.791963    2.054829
C       -1.647501   -1.930989    0.905141
C       -1.801128   -1.957676   -0.466995
H       -2.364265   -1.424559    1.545157
H       -0.935833   -2.592825    1.389575
H       -2.646504   -1.474535   -0.947992
H       -1.213858   -2.643158   -1.070349

35
Pd-J-c_046, G=-650.501919 a.u.
C        2.602449    0.892550    0.297710
H        3.654422    1.045111    0.521345
C        1.737926    1.904986    0.294027
H        2.100674    2.909624    0.501629
O        2.229551   -0.389396   -0.000540
N        0.326453    1.793840   -0.044832
C        0.145833    2.330476   -1.430975
H        0.726531    1.726522   -2.130046
H       -0.908868    2.292054   -1.705485
H        0.491171    3.371612   -1.484644
C        3.244345   -1.394244    0.198083
H        4.142738   -1.133670   -0.369257
H        3.480850   -1.493198    1.262183
H        2.836791   -2.330100   -0.183528
C       -0.439949    2.634891    0.914071
H       -1.498794    2.618466    0.655142
H       -0.303714    2.250401    1.926500
H       -0.088190    3.675078    0.876297
Pd      -0.182013   -0.452918   -0.041504
C       -2.261152   -0.447894    0.072734
C       -2.871092    0.473499   -0.966047
H       -2.517108   -1.481939   -0.170716
H       -2.725801    1.532944   -0.738128
H       -3.958484    0.302651   -0.984817
H       -2.500359    0.271826   -1.976453
C       -2.628462   -0.145935    1.515557
H       -2.348488    0.864623    1.824921
H       -3.722027   -0.220319    1.623012
H       -2.187094   -0.859061    2.218945
C       -0.227919   -2.643735    0.388307
C       -0.224524   -2.473980   -0.981434
H       -1.144278   -2.864650    0.927118
H        0.692886   -2.819310    0.938155
H       -1.137284   -2.551270   -1.564891
H        0.700716   -2.498568   -1.552154

39
Pd-J-c_047, G=-956.561007 a.u.
C        2.238721    1.635344    0.108486
H        3.237916    2.076510    0.163776
C        1.155512    2.406653    0.013092
H        1.276694    3.488930   -0.007686
N        2.210918    0.187883    0.169583
P       -0.512155    1.693030   -0.104510
C        3.111614   -0.345588   -0.884561
H        4.135760    0.038356   -0.769829
H        3.145096   -1.435346   -0.813514
H        2.732953   -0.058059   -1.867875
C        2.712657   -0.221933    1.511366
H        2.750879   -1.311924    1.566183
H        3.722276    0.171746    1.698047
H        2.036131    0.151655    2.282672
C       -1.161617    2.394356   -1.683523
H       -2.202135    2.093811   -1.829621
H       -1.107244    3.488198   -1.667124
H       -0.568832    2.018860   -2.521864
C       -1.474779    2.577765    1.196123
H       -1.389656    3.661957    1.066099
H       -2.531197    2.300767    1.132031
H       -1.102176    2.306173    2.187559
Pd      -0.080586   -0.620018   -0.028681
C       -2.085493   -1.215472    0.150999
C       -3.088327   -0.523905   -0.757911
H       -2.021283   -2.268714   -0.137819
H       -3.279079    0.512567   -0.459089
H       -4.052602   -1.051286   -0.700118
H       -2.777607   -0.532931   -1.807786
C       -2.412337   -1.113255    1.635514
H       -2.491170   -0.075959    1.976454
H       -3.385925   -1.591566    1.826638
H       -1.677234   -1.625856    2.266359
C        0.567956   -2.887233    0.061821
C        0.355638   -2.582382   -1.251437
H       -0.202412   -3.350495    0.671389
H        1.565620   -2.867884    0.489776
H       -0.592106   -2.785526   -1.740104
H        1.172918   -2.289883   -1.904492

31
Pd-J-c_048, G=-933.819728 a.u.
C        2.891705   -0.099967   -0.340805
H        3.956625   -0.219729   -0.536639
C        2.408948    1.146804   -0.282737
H        3.044999    2.024270   -0.405114
N        1.015670    1.456286    0.048679
C        0.551078    2.516091   -0.875892
H       -0.461137    2.827028   -0.616764
H        1.213792    3.393149   -0.816833
H        0.564990    2.131773   -1.897640
C        0.992954    1.967416    1.449680
H       -0.024494    2.233598    1.739288
H        1.370259    1.186958    2.112272
H        1.635856    2.855975    1.539793
S        1.968215   -1.563651   -0.121952
Pd      -0.234321   -0.451697    0.022754
C       -2.196042    0.391071   -0.038986
C       -2.520361    0.808679   -1.473129
H       -2.834723   -0.463406    0.216139
H       -1.894999    1.636714   -1.823944
H       -3.567143    1.147499   -1.554058
H       -2.392104   -0.019497   -2.180078
C       -2.488150    1.485960    0.982774
H       -1.954488    2.420309    0.774517
H       -3.561230    1.739501    0.976424
H       -2.236376    1.175076    2.003994
C       -1.099834   -2.260584    0.964264
C       -1.190791   -2.403736   -0.408627
H       -1.950093   -1.930495    1.553560
H       -0.271351   -2.695171    1.514914
H       -2.117515   -2.192559   -0.933414
H       -0.440243   -2.958946   -0.961856

35
Pd-J-c_049, G=-973.485734 a.u.
C        2.512415    1.277338    0.169230
H        3.525879    1.612410    0.373671
C        1.500526    2.139882    0.246921
H        1.707673    3.178601    0.508282
N        0.105045    1.859334   -0.049775
C       -0.172287    2.348093   -1.440489
H       -1.226213    2.193940   -1.674199
H        0.060432    3.418028   -1.526367
H        0.442165    1.791970   -2.150321
C       -0.711403    2.644709    0.916987
H       -1.769877    2.510128    0.701432
H       -0.500091    2.305024    1.932657
H       -0.473805    3.714684    0.840517
S        2.332666   -0.393867   -0.384477
C        3.215746   -1.298483    0.949605
H        2.701765   -1.190720    1.906226
H        3.251366   -2.349270    0.652514
H        4.238472   -0.920577    1.020208
Pd      -0.281453   -0.465365   -0.078636
C       -2.360227   -0.528582    0.236320
C       -3.113817    0.361745   -0.735248
H       -2.606812   -1.570167    0.017302
H       -2.981263    1.429499   -0.541438
H       -4.191227    0.159094   -0.634109
H       -2.849543    0.158842   -1.778787
C       -2.595975   -0.252504    1.712331
H       -2.325408    0.763573    2.010493
H       -3.669110   -0.371602    1.930201
H       -2.059104   -0.955854    2.357730
C       -0.291000   -2.691584    0.167272
C       -0.463283   -2.412454   -1.174069
H       -1.132451   -2.945034    0.804828
H        0.689467   -2.932132    0.567512
H       -1.446886   -2.428373   -1.633755
H        0.379239   -2.407674   -1.860455

27
Pd-J-c_050, G=-857.378656 a.u.
C        2.191030   -2.009319    0.002313
H        2.873611   -2.872337    0.002838
C        2.783861   -0.669408   -0.000166
H        3.866638   -0.571454   -0.001411
O        0.972087   -2.212739    0.003747
P        1.712062    0.622955   -0.001056
C        2.633339    2.209852   -0.004550
H        3.713050    2.040234   -0.003314
H        2.354694    2.789552   -0.891805
H        2.353363    2.794343    0.879116
Pd      -0.458061   -0.321538    0.001703
C       -1.655507    1.377147    0.001051
C       -1.409831    2.149248   -1.282523
H       -2.660758    0.945896   -0.000643
H       -0.425247    2.628414   -1.301121
H       -2.161801    2.949774   -1.362124
H       -1.511502    1.525448   -2.176605
C       -1.412160    2.144894    1.287708
H       -0.427419    2.623580    1.309968
H       -2.163999    2.945453    1.368400
H       -1.516026    1.518259    2.179582
C       -2.203004   -1.697554    0.676918
C       -2.198845   -1.694448   -0.691537
H       -2.889236   -1.075477    1.245204
H       -1.645841   -2.445947    1.235302
H       -2.881448   -1.069644   -1.261188
H       -1.638201   -2.440206   -1.249950

23
Pd-J-c_051, G=-874.319855 a.u.
C       -2.957366    0.548603   -0.001438
H       -3.988816    0.930690   -0.001825
C       -2.775260   -0.936463    0.001304
H       -3.670984   -1.558179    0.002314
O       -2.006598    1.316907   -0.002919
S       -1.301484   -1.640210    0.003152
Pd       0.180189    0.332507   -0.001309
C        1.964786   -0.727474   -0.000894
C        2.017569   -1.528607   -1.287854
H        2.722950    0.059954   -0.000889
H        1.282717   -2.340247   -1.314498
H        3.012176   -1.995816   -1.363629
H        1.890069   -0.905988   -2.179340
C        2.019196   -1.529968    1.285134
H        1.284728   -2.341949    1.311671
H        3.014078   -1.996798    1.359432
H        1.892196   -0.908323    2.177348
C        1.210610    2.257482    0.690201
C        1.211518    2.260233   -0.682190
H        2.087544    1.959757    1.258497
H        0.411914    2.738291    1.250195
H        2.089337    1.965080   -1.250479
H        0.413611    2.743458   -1.241247

23
Pd-J-c_052, G=-936.542263 a.u.
C       -2.858371   -0.790491   -0.000015
H       -3.729191   -1.426448   -0.000257
C       -2.794451    0.560479    0.000135
H       -3.770706    1.067922    0.000044
O       -1.745737    1.327478    0.000121
Cl      -1.314221   -1.711527   -0.000114
Pd       0.165547    0.339930    0.000044
C        1.996994   -0.626995    0.000048
C        2.101876   -1.452629   -1.278493
H        2.772466    0.148867    0.000017
H        1.332453   -2.231411   -1.329668
H        3.080260   -1.957753   -1.326099
H        2.011267   -0.832569   -2.177805
C        2.101902   -1.452589    1.278605
H        1.332591   -2.231487    1.329712
H        3.080362   -1.957552    1.326300
H        2.011113   -0.832540    2.177908
C        1.069692    2.200018    0.693811
C        1.069709    2.199851   -0.694161
H        1.970355    1.970648    1.256304
H        0.253497    2.662885    1.240659
H        1.970381    1.970333   -1.256578
H        0.253554    2.662622   -1.241150

23
Pd-J-c_053, G=-576.167575 a.u.
C       -2.452882   -1.432648   -0.000061
H       -3.038937   -2.336988   -0.000079
C       -2.809836   -0.135006   -0.000014
H       -3.890422    0.062683    0.000021
O       -2.013793    0.905781    0.000129
F       -1.051971   -1.722187    0.000068
Pd       0.033035    0.277936    0.000027
C        1.928370   -0.525824   -0.000069
C        2.023898   -1.353352   -1.277266
H        2.677999    0.274686   -0.000186
H        1.214014   -2.090917   -1.339993
H        2.972465   -1.913568   -1.305668
H        1.985320   -0.728517   -2.176855
C        2.024037   -1.353110    1.277280
H        1.214222   -2.090735    1.340185
H        2.972662   -1.913222    1.305745
H        1.985450   -0.728106    2.176755
C        0.721995    2.200677    0.696021
C        0.721715    2.200652   -0.696269
H        1.645252    2.077703    1.255558
H       -0.133768    2.584757    1.244082
H        1.644751    2.077631   -1.256162
H       -0.134297    2.584648   -1.243997

27
Pd-J-c_054, G=-591.419889 a.u.
C        2.642193   -0.872824    0.078521
H        3.596599   -1.408643    0.161922
C        2.674719    0.466917    0.232491
H        3.541460    1.071147    0.471704
O        1.574972   -1.601449   -0.150030
O        1.437051    1.180218    0.213578
C        1.530474    2.408778   -0.511709
H        2.330041    3.024662   -0.081490
H        1.745762    2.223497   -1.570807
H        0.580605    2.933479   -0.401355
Pd      -0.170965   -0.391926   -0.000554
C       -1.864587    0.799832    0.157381
C       -2.069954    1.574481   -1.141970
H       -2.718933    0.127471    0.307149
H       -1.211964    2.209290   -1.392619
H       -2.944776    2.240637   -1.063831
H       -2.244011    0.905738   -1.992834
C       -1.705354    1.685416    1.390263
H       -0.811564    2.317528    1.335560
H       -2.572524    2.356579    1.502649
H       -1.630171    1.091142    2.308269
C       -1.267270   -2.161696    0.611568
C       -1.345052   -2.040102   -0.770723
H       -2.096321   -1.870389    1.250191
H       -0.489097   -2.770115    1.062805
H       -2.240892   -1.654182   -1.249130
H       -0.637009   -2.564216   -1.406011

31
Pd-J-c_055, G=-897.495671 a.u.
C       -1.484226   -2.411167   -0.216453
H       -1.881766   -3.432987   -0.323039
C       -2.379807   -1.367244   -0.219158
H       -3.448799   -1.540780   -0.311178
O       -0.200122   -2.332945   -0.098944
C       -2.449846    1.008914    1.503279
H       -2.163429    0.415877    2.375977
H       -2.110946    2.038822    1.648520
H       -3.542772    1.002419    1.416966
C       -2.340021    1.357302   -1.345498
H       -1.984722    0.996470   -2.314439
H       -3.436286    1.349491   -1.346030
H       -1.995573    2.386848   -1.202410
P       -1.691355    0.253956   -0.009058
Pd       0.587218   -0.305867    0.040429
C        1.421955    1.606890    0.067842
C        0.817478    2.587559    1.069066
H        2.454044    1.398674    0.383131
H       -0.184566    2.914812    0.766806
H        1.438088    3.495913    1.143472
H        0.741711    2.159279    2.075024
C        1.452141    2.175500   -1.351281
H        0.444893    2.394661   -1.724476
H        2.020123    3.120578   -1.380418
H        1.924861    1.489805   -2.064322
C        2.640777   -1.274001   -0.499511
C        2.512996   -1.332755    0.857130
H        3.228355   -0.497435   -0.980955
H        2.274336   -2.081639   -1.126138
H        2.993670   -0.606198    1.506182
H        2.039369   -2.186509    1.332523

27
Pd-J-c_056, G=-914.429964 a.u.
C       -2.740526   -0.095811   -0.603789
H       -3.717268    0.208998   -0.960657
C       -2.409597   -1.396547   -0.340551
H       -3.203994   -2.146576   -0.478878
O       -1.265152   -1.857631    0.048021
S       -1.512022    1.165021   -0.420506
C       -1.914411    1.890099    1.233297
H       -1.943961    1.103214    1.988446
H       -1.154927    2.633823    1.485335
H       -2.891050    2.375214    1.159852
Pd       0.324873   -0.389057    0.034886
C        1.885613    0.979385   -0.113963
C        1.710073    2.179618    0.810648
H        2.776234    0.421250    0.203330
H        0.883845    2.823543    0.488091
H        2.619223    2.802616    0.805403
H        1.526613    1.882011    1.849972
C        2.037517    1.379534   -1.580091
H        1.158453    1.923407   -1.944205
H        2.909980    2.040989   -1.710484
H        2.186867    0.511593   -2.233009
C        1.746194   -2.101177   -0.200102
C        1.577674   -1.867513    1.146063
H        2.620376   -1.737328   -0.732213
H        1.114301   -2.816869   -0.717550
H        2.314503   -1.313389    1.720695
H        0.814978   -2.400713    1.705993

27
Pd-J-c_057, G=-976.190846 a.u.
C        2.994787   -0.032989    0.381112
H        3.980462   -0.257239    0.765064
C        2.459126    1.183361    0.423443
H        3.022757    2.015235    0.839548
O        1.188330    1.484348   -0.004055
C        1.069726    2.834175   -0.523958
H        1.639623    2.923600   -1.452423
H        0.012862    3.009250   -0.712162
H        1.434283    3.548777    0.220320
Cl       2.157897   -1.415712   -0.292497
Pd      -0.383685   -0.363001   -0.034777
C       -2.192311    0.609342    0.182766
C       -2.453133    1.261906   -1.159482
H       -2.933808   -0.163277    0.397934
H       -1.655350    1.945539   -1.469662
H       -3.370785    1.866462   -1.083260
H       -2.613026    0.529729   -1.956254
C       -1.994570    1.527109    1.371523
H       -1.191890    2.255771    1.220897
H       -2.922330    2.100072    1.527690
H       -1.799870    0.973959    2.295541
C       -1.228586   -2.223793    0.806718
C       -1.424905   -2.233280   -0.566450
H       -2.031721   -1.960739    1.489420
H       -0.371002   -2.721334    1.252826
H       -2.390088   -1.981734   -0.997154
H       -0.732309   -2.748691   -1.227732

27
Pd-J-c_058, G=-615.826093 a.u.
C        2.823464   -1.049241    0.134179
H        3.685876   -1.680969    0.292773
C        2.796822    0.275286    0.211035
H        3.697826    0.835488    0.439684
O        1.639814    1.008756    0.051381
C        1.875922    2.375776   -0.366886
H        2.262569    2.393039   -1.389656
H        0.918826    2.891046   -0.314678
H        2.583627    2.850835    0.319001
F        1.681902   -1.754609   -0.146500
Pd      -0.327322   -0.349848   -0.023987
C       -1.884438    0.982030    0.149155
C       -1.891363    1.759967   -1.150461
H       -2.790879    0.382535    0.260572
H       -0.947269    2.280553   -1.343894
H       -2.671274    2.535371   -1.089224
H       -2.128515    1.130847   -2.013334
C       -1.570704    1.754718    1.413629
H       -0.608472    2.276058    1.367914
H       -2.344593    2.526133    1.552838
H       -1.585641    1.119514    2.304464
C       -1.569318   -2.038314    0.646122
C       -1.664047   -1.945051   -0.735066
H       -2.357714   -1.663741    1.293215
H       -0.852080   -2.711289    1.110859
H       -2.531140   -1.494394   -1.210075
H       -1.027983   -2.547588   -1.379854

35
Pd-J-c_059, G=-937.155572 a.u.
C       -2.608903   -1.222587    0.233303
H       -3.658009   -1.478356    0.369855
C       -1.641713   -2.147999    0.216803
H       -1.931561   -3.188865    0.339095
O       -2.361091    0.109217    0.072361
C        0.556082   -2.611345   -1.592548
H       -0.008894   -2.185755   -2.426130
H        1.623835   -2.497147   -1.797494
H        0.322826   -3.678331   -1.510920
C       -3.517780    0.968640    0.156645
H       -4.262622    0.672615   -0.587910
H       -3.946002    0.930318    1.162810
H       -3.171239    1.978587   -0.058887
C        0.989265   -2.683718    1.278052
H        2.071128   -2.598220    1.139329
H        0.727418   -2.290107    2.263824
H        0.714744   -3.743041    1.231749
P        0.102988   -1.736869   -0.031476
Pd       0.098250    0.636694   -0.052272
C        2.163056    0.921152    0.031267
C        2.945992    0.081644   -0.960563
H        2.211835    1.972634   -0.267036
H        3.006398   -0.969926   -0.662423
H        3.978641    0.460857   -1.004346
H        2.538168    0.139454   -1.974526
C        2.590807    0.761494    1.480587
H        2.538769   -0.277437    1.819112
H        3.639980    1.082659    1.577345
H        2.001101    1.377507    2.167020
C       -0.261282    2.916240    0.396436
C       -0.284007    2.763236   -0.959381
H        0.633503    3.247616    0.915107
H       -1.171405    2.889463    0.990044
H        0.590060    2.965933   -1.571562
H       -1.213352    2.600395   -1.499891

27
Pd-J-c_060, G=-914.407541 a.u.
C        2.906882    0.224932    0.192379
H        3.979036    0.173522    0.372284
C        2.333290    1.425567    0.310015
H        2.856113    2.343046    0.564728
O        0.942686    1.597819    0.162669
C        0.626267    2.825685   -0.507523
H        0.955025    2.790907   -1.552188
H       -0.451836    2.963620   -0.454005
H        1.120000    3.660168    0.004980
S        2.096048   -1.276559   -0.203796
Pd      -0.204231   -0.398138   -0.013320
C       -2.153937    0.391149    0.144944
C       -2.552147    1.041309   -1.176821
H       -2.818814   -0.461817    0.327087
H       -1.868934    1.841412   -1.483799
H       -3.554970    1.494242   -1.102426
H       -2.584355    0.311184   -1.993735
C       -2.207194    1.319451    1.354016
H       -1.488171    2.143379    1.288257
H       -3.207865    1.771695    1.455007
H       -1.997253    0.779386    2.284523
C       -0.943125   -2.300225    0.751800
C       -1.074464   -2.287524   -0.634073
H       -1.792398   -2.093161    1.396300
H       -0.082408   -2.764715    1.222171
H       -2.033472   -2.080323   -1.100136
H       -0.326736   -2.757853   -1.265348

31
Pd-J-c_061, G=-954.077060 a.u.
C       -2.658616    0.933081   -0.604944
H       -3.668915    1.104155   -0.961924
C       -1.831236    1.973357   -0.477187
H       -2.162260    2.983312   -0.709312
O       -0.523382    1.881262   -0.075164
C        0.036686    3.154757    0.333595
H       -0.488705    3.524139    1.218610
H        1.083457    2.981075    0.568966
H       -0.041202    3.873609   -0.487365
S       -2.179428   -0.750412   -0.314488
C       -2.980695   -1.094692    1.307821
H       -4.061543   -0.979757    1.202440
H       -2.755677   -2.134293    1.559131
H       -2.598528   -0.427547    2.081776
Pd       0.395584   -0.404991   -0.043449
C        2.417989    0.020344    0.140127
C        2.559281    0.564588    1.550591
H        2.963102   -0.921180    0.037498
H        1.901935    1.417483    1.755052
H        3.590166    0.922446    1.700040
H        2.370436   -0.201847    2.308875
C        2.761993    0.959079   -1.002063
H        2.155144    1.869855   -1.011581
H        3.811854    1.276603   -0.903378
H        2.662723    0.472480   -1.977468
C        0.926674   -2.296894   -1.065596
C        0.843713   -2.540847    0.297398
H        1.886743   -2.157600   -1.553814
H        0.082860   -2.494282   -1.721292
H        1.736892   -2.607973    0.911850
H       -0.062169   -2.951218    0.735212

27
Pd-J-c_062, G=-1180.344202 a.u.
C       -3.022822   -0.490449    0.002263
H       -4.080277   -0.756428   -0.033525
C       -2.703969    0.906554   -0.069562
H       -3.522161    1.620637   -0.140103
S       -1.937028   -1.735749    0.135528
P       -1.087593    1.398748   -0.055846
C       -1.027777    3.230375   -0.168011
H       -2.032940    3.657008   -0.118607
H       -0.421013    3.630760    0.651222
H       -0.554507    3.525026   -1.111605
Pd       0.364111   -0.431147    0.059049
C        2.179527    0.644695    0.079344
C        2.249270    1.355747    1.420184
H        2.906139   -0.172123    0.051231
H        1.570012    2.212713    1.479302
H        3.270622    1.742056    1.565602
H        2.040730    0.689714    2.265029
C        2.347853    1.527941   -1.143594
H        1.674453    2.391086   -1.135147
H        3.375456    1.922908   -1.160072
H        2.197971    0.981985   -2.080517
C        1.466649   -2.235683   -0.982849
C        1.512811   -2.459320    0.364554
H        2.299207   -1.782078   -1.512663
H        0.672745   -2.652775   -1.597243
H        2.386233   -2.194196    0.954355
H        0.765326   -3.071917    0.861743

31
Pd-J-c_063, G=-1282.254266 a.u.
C       -2.890045   -1.112041   -0.326927
H       -3.821366   -1.638639   -0.503180
C       -2.768586    0.211927   -0.272609
H       -3.681988    0.789537   -0.417743
P       -1.232051    1.144987    0.051915
C       -1.600307    1.961726    1.666678
H       -0.785036    2.638552    1.935733
H       -2.531745    2.534175    1.605908
H       -1.696027    1.202294    2.447355
C       -1.335241    2.515452   -1.176766
H       -0.536219    3.240120   -0.995994
H       -1.227187    2.118620   -2.189910
H       -2.297529    3.031696   -1.094159
Cl      -1.554124   -2.233110   -0.112779
Pd       0.569088   -0.417912    0.041402
C        2.132161    0.971935   -0.050903
C        2.012693    2.092647    0.962401
H        2.961189    0.315045    0.226163
H        1.243211    2.823517    0.693711
H        2.969481    2.636528    0.996140
H        1.816961    1.725029    1.974528
C        2.262118    1.413986   -1.497135
H        1.437042    2.057239   -1.815999
H        3.189218    1.999548   -1.602931
H        2.333336    0.571808   -2.192621
C        2.069427   -2.177942   -0.410170
C        1.962350   -2.082476    0.947505
H        2.889656   -1.712762   -0.949518
H        1.451376   -2.866364   -0.981012
H        2.690911   -1.537889    1.541502
H        1.250141   -2.687320    1.503595

31
Pd-J-c_064, G=-1220.476110 a.u.
C        2.585027   -1.503792   -0.307392
H        3.438036   -2.167871   -0.455330
C        2.798727   -0.167611   -0.275957
H        3.798924    0.249085   -0.389581
P        1.405532    0.925377    0.030305
C        1.604236    2.310141   -1.178167
H        0.875673    3.102819   -0.985263
H        2.613192    2.732230   -1.106480
H        1.451310    1.930613   -2.192219
C        1.790876    1.742332    1.646931
H        1.032748    2.487998    1.899731
H        1.808055    0.977625    2.428218
H        2.772831    2.227075    1.603392
S        1.054691   -2.316443   -0.126302
Pd      -0.525377   -0.396222    0.032216
C       -1.929801    1.200812   -0.013372
C       -2.109302    1.671373   -1.456889
H       -2.848536    0.687225    0.300147
H       -1.218083    2.184203   -1.836731
H       -2.947705    2.384484   -1.536236
H       -2.323521    0.841247   -2.140476
C       -1.704989    2.361678    0.951160
H       -0.845462    2.979528    0.663773
H       -2.580250    3.032718    0.963384
H       -1.542756    2.018887    1.979752
C       -2.125199   -1.825246    0.967946
C       -2.282037   -1.892207   -0.386427
H       -2.733256   -1.163279    1.577369
H       -1.497887   -2.536079    1.497211
H       -3.021251   -1.284534   -0.899846
H       -1.787972   -2.660189   -0.973494

35
Pd-J-c_065, G=-1260.138487 a.u.
C        2.465485    1.584266    0.067912
H        3.467621    1.992425    0.186715
C        1.378545    2.360437    0.137156
H        1.507794    3.431401    0.296197
P       -0.325021    1.729428   -0.042041
C       -0.911150    2.534984   -1.596697
H       -1.965707    2.301673   -1.764396
H       -0.792783    3.621913   -1.534750
H       -0.331054    2.159286   -2.443877
C       -1.228572    2.627269    1.291310
H       -2.303045    2.441513    1.211175
H       -0.885512    2.285549    2.271673
H       -1.054236    3.705282    1.206627
S        2.411845   -0.143722   -0.353297
C        3.448935   -0.858811    0.984024
H        3.594911   -1.914334    0.743618
H        4.422633   -0.362767    0.985858
H        2.964170   -0.754688    1.956072
Pd      -0.168637   -0.640032   -0.096321
C       -2.225866   -0.988684    0.200983
C       -3.163331   -0.168876   -0.668880
H       -2.284740   -2.035363   -0.111448
H       -3.220427    0.879338   -0.357097
H       -4.181566   -0.578441   -0.583861
H       -2.889749   -0.204747   -1.728502
C       -2.490664   -0.881206    1.695673
H       -2.433268    0.148999    2.059699
H       -3.509025   -1.242681    1.909027
H       -1.803098   -1.491684    2.291030
C        0.209036   -2.964926    0.136571
C        0.046655   -2.721652   -1.196046
H       -0.615034   -3.302902    0.757808
H        1.196256   -3.013932    0.586985
H       -0.913422   -2.851895   -1.686604
H        0.897933   -2.551141   -1.849836

23
Pd-J-c_066, G=-1259.540538 a.u.
C       -2.309148   -1.694616   -0.000138
H       -2.863285   -2.633513   -0.000233
C       -3.060705   -0.589080    0.000053
H       -4.141360   -0.553780    0.000126
S       -0.571860   -1.897597   -0.000284
Cl      -2.344548    1.032620    0.000262
Pd       0.254631    0.328302    0.000123
C        2.213803   -0.383447    0.000094
C        2.499347   -1.157223   -1.278646
H        2.786404    0.550919   -0.000056
H        1.924895   -2.086404   -1.332853
H        3.569694   -1.419636   -1.312014
H        2.275310   -0.568565   -2.174499
C        2.499459   -1.156917    1.278994
H        1.925068   -2.086123    1.333420
H        3.569827   -1.419233    1.312376
H        2.275405   -0.568076    2.174724
C        0.924224    2.370714    0.688200
C        0.923843    2.370247   -0.689264
H        1.836686    2.212150    1.255217
H        0.077583    2.754431    1.251003
H        1.836005    2.211294   -1.256669
H        0.076900    2.753591   -1.251863

27
Pd-J-c_067, G=-1237.420097 a.u.
C       -2.676105    1.211644   -0.367660
C       -1.761062    2.183289   -0.187687
S       -2.222040   -0.505012   -0.417484
S       -0.041956    2.039261    0.090183
C       -2.909324   -1.106883    1.180341
H       -3.991897   -0.957761    1.187914
H       -2.698298   -2.177555    1.253561
H       -2.448750   -0.574840    2.014677
H       -3.723492    1.432888   -0.552022
H       -2.113433    3.215328   -0.217000
Pd       0.333070   -0.297777   -0.077513
C        2.393981    0.032485    0.174898
C        2.686643    0.640923    1.541224
H        2.798880   -0.986547    0.144229
H        2.286070    1.655155    1.633458
H        3.776813    0.697229    1.697666
H        2.268012    0.040147    2.356606
C        2.967229    0.832100   -0.989241
H        2.576444    1.853787   -1.014546
H        4.064196    0.894060   -0.894446
H        2.746264    0.366247   -1.956307
C        0.770836   -2.323621   -0.984651
C        0.614707   -2.502532    0.370884
H        1.754875   -2.227798   -1.433008
H       -0.051538   -2.496260   -1.672913
H        1.469416   -2.555556    1.038267
H       -0.332267   -2.833166    0.787645

27
Pd-J-c_068, G=-1299.183824 a.u.
C        2.730078    0.915706    0.169943
H        3.498892    1.682889    0.228366
C        3.111719   -0.342413   -0.036313
H        4.149510   -0.633854   -0.147945
S        1.083863    1.497565    0.501163
C        1.006358    2.908661   -0.675899
H        0.076380    3.442915   -0.473904
H        1.847170    3.574591   -0.467996
H        1.035312    2.561844   -1.709406
Cl       2.023040   -1.705742   -0.156478
Pd      -0.445899   -0.427621    0.007874
C       -2.245406    0.628496    0.043264
C       -2.364833    1.307038   -1.306474
H       -2.984803   -0.169398    0.143391
H       -1.607045    2.080116   -1.463724
H       -3.346078    1.805481   -1.358417
H       -2.321162    0.598941   -2.139821
C       -2.276539    1.531551    1.259147
H       -1.577564    2.370821    1.187519
H       -3.287674    1.959594    1.344826
H       -2.077697    0.990696    2.189522
C       -1.487540   -2.317576    0.701896
C       -1.535634   -2.286710   -0.674124
H       -2.333344   -2.005792    1.307960
H       -0.700902   -2.854132    1.226861
H       -2.426301   -1.956398   -1.201081
H       -0.796067   -2.809673   -1.275476

29
Pd-J-c_069, G=-1114.551747 a.u.
C       -2.255389    0.709451   -0.000040
C       -2.221068   -0.680694   -0.000089
C       -3.407096   -1.410561   -0.000009
C       -4.622131   -0.723132    0.000131
C       -4.646884    0.673549    0.000175
C       -3.455902    1.401900    0.000098
H       -3.377069   -2.494863   -0.000039
H       -5.549422   -1.286340    0.000196
H       -5.594161    1.202524    0.000287
H       -3.443894    2.486740    0.000139
F       -1.084274    1.418327   -0.000110
Cl      -0.674002   -1.545967   -0.000309
Pd       1.185808    0.338240    0.000034
C        2.873235   -0.852069    0.000180
C        2.787525   -1.639550   -1.288995
H        3.718587   -0.160133    0.000230
H        1.918328   -2.304639   -1.324522
H        3.682362   -2.279008   -1.357956
H        2.785342   -0.998795   -2.176237
C        2.787369   -1.639479    1.289383
H        1.917999   -2.304334    1.324986
H        3.682040   -2.279175    1.358309
H        2.785405   -0.998676    2.176589
C        2.303505    2.117296    0.692541
C        2.303706    2.117025   -0.692827
H        3.169479    1.782770    1.257264
H        1.561451    2.683585    1.251237
H        3.169846    1.782287   -1.257163
H        1.561807    2.683106   -1.251941

31
Pd-J-c_070, G=-1091.223265 a.u.
C       -4.556823   -0.929166   -0.000060
C       -5.033764    0.404697   -0.000137
C       -4.282344    1.558065   -0.000133
C       -3.265635   -1.412298    0.000034
C       -2.873263    1.670420   -0.000058
C       -1.995276   -0.746872    0.000085
C       -1.917888    0.685350    0.000031
H       -5.328465   -1.695112   -0.000079
H       -6.113765    0.524110   -0.000206
H       -4.821637    2.500944   -0.000199
H       -3.173855   -2.495070    0.000073
H       -2.468270    2.679212   -0.000066
F       -0.647424    1.190511    0.000092
S       -0.605015   -1.735920    0.000207
Pd       1.462568   -0.243247    0.000060
C        2.834779    1.294890   -0.000008
C        2.489172    2.019484    1.286318
H        3.857328    0.910340   -0.000073
H        1.418663    2.257216    1.355116
H        3.019629    2.984395    1.318085
H        2.783639    1.455392    2.176436
C        2.489065    2.019650   -1.286210
H        1.418495    2.257122   -1.355024
H        3.019259    2.984712   -1.317756
H        2.783709    1.455794   -2.176414
C        3.007513   -1.660509   -0.694564
C        3.007766   -1.660650    0.693831
H        3.755076   -1.105017   -1.253944
H        2.451649   -2.408683   -1.253382
H        3.755544   -1.105293    1.253057
H        2.452106   -2.408940    1.252699

29
Pd-J-c_071, G=-1052.787275 a.u.
C        2.195486   -0.672832    0.000061
C        2.002567    0.710267   -0.000151
C        3.181194    1.483756   -0.000176
C        4.443145    0.893480   -0.000073
C        4.579339   -0.497791    0.000097
C        3.433443   -1.294259    0.000168
H        3.084751    2.565525   -0.000289
H        5.326712    1.525853   -0.000105
H        5.561348   -0.960722    0.000180
H        3.484902   -2.378566    0.000321
F        1.083609   -1.501159    0.000221
S        0.416726    1.506728   -0.000499
Pd      -1.038244   -0.355346    0.000192
C       -2.728358    0.840849    0.000311
C       -2.786791    1.661965   -1.278966
H       -3.531705    0.095148    0.000756
H       -1.978581    2.397007   -1.330208
H       -3.744493    2.207102   -1.313862
H       -2.731048    1.034003   -2.174178
C       -2.786145    1.662723    1.279142
H       -1.978023    2.397920    1.329445
H       -3.743942    2.207672    1.314292
H       -2.729746    1.035284    2.174681
C       -2.166286   -2.168180    0.689030
C       -2.166178   -2.167805   -0.689804
H       -3.021221   -1.814154    1.257612
H       -1.423730   -2.731802    1.248488
H       -3.021024   -1.813443   -1.258311
H       -1.423592   -2.731148   -1.249500

33
Pd-J-c_072, G=-1092.442247 a.u.
C       -2.176921   -0.779320   -0.231157
C       -2.035214    0.576693    0.070130
C       -3.127856    1.248359    0.633987
C       -4.321601    0.565575    0.871658
C       -4.431933   -0.789435    0.550787
C       -3.350350   -1.477955   -0.005864
H       -3.034604    2.300558    0.884594
H       -5.163409    1.092690    1.308454
H       -5.360683   -1.319685    0.735833
H       -3.409033   -2.530630   -0.261470
F       -1.108814   -1.452699   -0.766363
S       -0.501008    1.458319   -0.231124
C       -0.607526    1.775608   -2.044473
H       -1.455372    2.438340   -2.228721
H        0.319669    2.273692   -2.336726
H       -0.722752    0.840633   -2.594183
Pd       1.132708   -0.408931   -0.057512
C        2.727499    0.729975    0.630967
C        2.354260    1.214272    2.016899
H        3.538567   -0.001828    0.669476
H        1.532328    1.936010    2.000969
H        3.229998    1.724229    2.449382
H        2.095595    0.394708    2.694782
C        3.017898    1.806353   -0.394262
H        2.235728    2.571407   -0.431480
H        3.950911    2.314937   -0.103917
H        3.177371    1.401158   -1.398849
C        2.459303   -2.121277   -0.699949
C        2.097422   -2.342083    0.608684
H        3.425510   -1.696979   -0.958876
H        1.897471   -2.563979   -1.519585
H        2.764397   -2.100480    1.431512
H        1.239308   -2.963345    0.855183

35
Pd-J-c_073, G=-1148.000171 a.u.
C        4.626309    0.433210    0.794804
C        4.133339   -0.814090    1.053678
C        2.969144   -1.415675    0.484665
C        4.065798    1.390773   -0.104789
C        1.926948   -0.826458   -0.167914
C        2.812301    1.449611   -0.641880
C        1.651478    0.595121   -0.402456
H        5.577673    0.699418    1.247205
H        4.721805   -1.465161    1.694381
H        2.902708   -2.493971    0.602369
H        4.729430    2.206083   -0.384767
H        2.628841    2.282450   -1.312601
N        0.421774    1.039031   -0.511896
C        0.246846    2.448016   -0.876416
H        0.571014    2.627617   -1.909975
H       -0.804454    2.709950   -0.816489
H        0.809293    3.117193   -0.213891
Cl       0.715954   -1.942895   -0.827257
Pd      -1.295275   -0.302684   -0.070193
C       -2.703438    1.047928    0.667960
C       -3.360577    1.776148   -0.491067
H       -3.431703    0.385850    1.142574
H       -2.672954    2.398896   -1.069357
H       -4.131729    2.449618   -0.085331
H       -3.859837    1.090743   -1.182315
C       -2.037694    1.907115    1.726890
H       -1.280476    2.583812    1.325014
H       -2.810970    2.532174    2.200741
H       -1.583171    1.303516    2.518754
C       -2.385697   -1.987492    0.923935
C       -2.937586   -1.800063   -0.326240
H       -2.858885   -1.595788    1.819483
H       -1.608949   -2.729945    1.087394
H       -3.866735   -1.253781   -0.456758
H       -2.614910   -2.394095   -1.177942

35
Pd-J-c_074, G=-787.650562 a.u.
C        4.940383    0.112416    0.030708
C        4.447626   -1.162371    0.030726
C        3.080606   -1.554955    0.005224
C        4.181167    1.317849    0.004356
C        1.948305   -0.800674   -0.015181
C        2.828726    1.536741   -0.016616
C        1.690781    0.631528   -0.017176
H        6.020002    0.230550    0.049944
H        5.162698   -1.979646    0.049713
H        2.889076   -2.625010    0.001519
H        4.779877    2.225950    0.001397
H        2.559773    2.584200   -0.033781
N        0.440643    1.067000   -0.024388
C        0.232938    2.515972   -0.036861
H        0.670428    2.982639   -0.929234
H       -0.831153    2.727175   -0.046583
H        0.658364    2.997041    0.853773
F        0.808379   -1.562172   -0.038712
Pd      -1.245553   -0.381081   -0.005945
C       -2.969321    0.770262    0.033936
C       -3.047383    1.551530   -1.264918
H       -3.767682    0.024682    0.058932
H       -2.230729    2.265216   -1.399871
H       -3.983291    2.132061   -1.265291
H       -3.075339    0.891727   -2.137489
C       -2.977851    1.563481    1.327824
H       -2.158526    2.282019    1.409313
H       -3.915387    2.139443    1.375604
H       -2.953614    0.911603    2.206484
C       -2.408132   -2.136553    0.697300
C       -2.438129   -2.126604   -0.684343
H       -3.248230   -1.780986    1.286705
H       -1.670686   -2.727694    1.235529
H       -3.303006   -1.762507   -1.231154
H       -1.725338   -2.709941   -1.262798

43
Pd-J-c_075, G=-822.308219 a.u.
C        3.927374   -0.545582   -1.249428
C        2.786519   -1.182623   -0.667554
C        1.762029   -0.663143    0.079584
C        4.466445    0.668876   -0.932528
C        1.564460    0.770811    0.360026
C        3.961754    1.576401    0.045962
C        2.726191    1.609032    0.625519
H        4.476888   -1.157924   -1.960025
H        2.741407   -2.244906   -0.877277
H        5.401957    0.944171   -1.411519
H        4.642127    2.371267    0.344331
C        0.159529    2.630038    0.845511
H        0.747905    3.296247    0.202730
H       -0.887426    2.901639    0.754096
H        0.456525    2.805815    1.888466
H        2.555858    2.415869    1.331338
C        0.720965   -2.903159    0.140311
H        0.697311   -2.947653   -0.950210
H        1.602262   -3.448906    0.504757
H       -0.166921   -3.402176    0.534208
C        0.672594   -1.483138    2.091575
H        0.614461   -0.458677    2.456447
H       -0.214187   -2.023492    2.429956
H        1.567956   -1.968543    2.501618
N        0.336730    1.225149    0.477135
N        0.706021   -1.502403    0.597906
Pd      -1.222062   -0.221869   -0.047142
C       -2.782749    1.078677   -0.536355
C       -2.304588    2.056265   -1.599607
H       -3.537900    0.424431   -0.980889
H       -1.515161    2.727612   -1.253748
H       -3.151531    2.687644   -1.910385
H       -1.943508    1.538113   -2.494237
C       -3.357625    1.686289    0.735477
H       -2.640604    2.286090    1.302660
H       -4.190924    2.354944    0.469384
H       -3.758888    0.921386    1.408417
C       -2.743892   -1.848525    0.074970
C       -2.267799   -1.808324   -1.219020
H       -3.686163   -1.383176    0.346829
H       -2.345634   -2.555375    0.798297
H       -2.816806   -1.308946   -2.011153
H       -1.480658   -2.480084   -1.547527

33
Pd-J-c_076, G=-724.354841 a.u.
C        4.414741   -0.695638    0.000177
C        3.310733   -1.480468    0.000055
C        1.991068   -0.874602   -0.000104
C        1.889998    0.645358   -0.000119
C        3.131711    1.405363    0.000029
C        4.322049    0.758363    0.000169
H        5.403220   -1.145671    0.000284
H        3.358720   -2.564112    0.000062
H        3.099744    2.487802    0.000073
H        5.245601    1.329360    0.000311
O        0.958861   -1.560359   -0.000231
N        0.690305    1.148643   -0.000215
C        0.545731    2.606251   -0.000293
H       -0.508239    2.867753   -0.000534
H        1.011860    3.042934    0.890710
H        1.012276    3.042893   -0.891092
Pd      -0.978321   -0.381554   -0.000055
C       -2.705678    0.753332    0.000244
C       -2.745556    1.552058   -1.293004
H       -3.519179    0.022451    0.000467
H       -1.915975    2.258221   -1.395739
H       -3.672474    2.145614   -1.318576
H       -2.752758    0.904149   -2.175438
C       -2.745094    1.552322    1.293332
H       -1.915534    2.258581    1.395584
H       -3.672058    2.145794    1.319144
H       -2.751885    0.904598    2.175905
C       -2.135157   -2.164020    0.689831
C       -2.135364   -2.163978   -0.689609
H       -2.993570   -1.814793    1.256396
H       -1.385391   -2.721555    1.245557
H       -2.993954   -1.814714   -1.255883
H       -1.385768   -2.721482   -1.245594

35
Pd-J-c_077, G=-763.259800 a.u.
C        4.312414   -1.154337   -0.000231
C        2.981482   -1.553899   -0.000451
C        1.762266   -0.829599   -0.000347
C        4.848620    0.130982    0.000282
C        1.625832    0.651953   -0.000124
C        4.114718    1.317783    0.000675
C        2.741436    1.538764    0.000519
H        5.033201   -1.970773   -0.000444
H        2.801551   -2.626339   -0.000793
H        5.931825    0.219679    0.000442
H        4.709111    2.230729    0.001195
O        0.684809   -1.521310   -0.000545
N        0.361186    1.106833   -0.000477
H        2.482531    2.590093    0.001007
C        0.155990    2.544754   -0.000689
H        0.592608    3.024762    0.888781
H        0.594354    3.024698   -0.889327
H       -0.908599    2.761445   -0.001766
Pd      -1.134549   -0.398226   -0.000089
C       -2.898224    0.704040    0.000240
C       -3.041329    1.516041   -1.285914
H       -3.691020   -0.054695    0.000846
H       -2.246959    2.257067   -1.418287
H       -3.997084    2.065589   -1.286729
H       -3.035027    0.868456   -2.170135
C       -3.040431    1.517149    1.285786
H       -2.246090    2.258422    1.416891
H       -3.996284    2.066534    1.286879
H       -3.033340    0.870337    2.170570
C       -2.247660   -2.168805    0.692395
C       -2.247979   -2.169365   -0.690657
H       -3.112567   -1.835873    1.258402
H       -1.492440   -2.722023    1.243461
H       -3.113152   -1.836871   -1.256524
H       -1.492939   -2.722934   -1.241608

39
Pd-J-c_078, G=-802.901709 a.u.
C        4.224836    0.737134    0.814287
C        2.974645    1.291397    0.421220
C        1.855796    0.691132   -0.098019
C        4.714675   -0.513359    0.551979
C        1.600848   -0.745688   -0.282103
C        4.042862   -1.532655   -0.175042
C        2.727494   -1.622476   -0.545708
H        4.884683    1.428475    1.331841
H        2.899918    2.360716    0.586698
H        5.729631   -0.732317    0.870969
H        4.659002   -2.382399   -0.461267
O        0.773217    1.445515   -0.475202
N        0.355876   -1.179633   -0.320141
H        2.472795   -2.518065   -1.100519
C        0.148636   -2.607033   -0.566446
H       -0.896488   -2.854613   -0.412386
H        0.401587   -2.873952   -1.601610
H        0.749093   -3.228449    0.109316
C        0.921176    2.864301   -0.664351
H        1.800452    3.069378   -1.280927
H        0.022660    3.186510   -1.189207
H        0.999157    3.384363    0.295603
Pd      -1.251238    0.277555   -0.039207
C       -2.868778   -0.933720    0.451535
C       -2.490335   -1.779687    1.655867
H       -3.634064   -0.213645    0.752644
H       -1.690804   -2.496615    1.455990
H       -3.373540   -2.359431    1.966654
H       -2.193051   -1.162075    2.509341
C       -3.345928   -1.673254   -0.787662
H       -2.602915   -2.354308   -1.210042
H       -4.221266   -2.283921   -0.516911
H       -3.661891   -0.985794   -1.578479
C       -2.701990    1.904265   -0.497032
C       -2.323904    2.027002    0.824822
H       -3.643583    1.441381   -0.775583
H       -2.219386    2.484009   -1.280052
H       -2.953673    1.666472    1.632461
H       -1.528429    2.705910    1.121489

43
Pd-J-c_079, G=-1108.939793 a.u.
C       -3.918332    0.018840   -1.482415
C       -2.867585    0.828386   -0.939001
C       -1.847584    0.486989   -0.094604
C       -4.359318   -1.182865   -1.007507
C       -1.541460   -0.859971    0.407026
C       -3.847498   -1.886171    0.130072
C       -2.653679   -1.735654    0.770983
H       -4.477267    0.466482   -2.300539
H       -2.897455    1.862557   -1.272906
H       -5.236802   -1.616145   -1.480336
H       -4.493981   -2.670627    0.518384
C       -0.030947   -2.460388    1.317785
H       -0.509956   -3.298144    0.796821
H        1.038343   -2.640718    1.351907
H       -0.397285   -2.442847    2.353079
H       -2.478603   -2.391098    1.618403
C       -1.029915    3.320758   -0.312651
H       -0.905488    3.273401   -1.398655
H       -2.054909    3.628288   -0.078806
H       -0.349585    4.087232    0.073480
C       -1.021882    1.978923    2.249553
H       -0.881099    1.048592    2.806024
H       -0.347409    2.731773    2.670134
H       -2.055730    2.319542    2.364239
N       -0.290270   -1.181410    0.651396
P       -0.584523    1.710810    0.469862
Pd       1.329866    0.182375   -0.043608
C        2.728815   -1.308807   -0.607568
C        2.035626   -2.368682   -1.452803
H        3.415377   -0.748959   -1.250144
H        1.338929   -2.987598   -0.882045
H        2.793404   -3.046235   -1.876856
H        1.490893   -1.928731   -2.295325
C        3.510206   -1.836642    0.588954
H        2.891236   -2.355547    1.327029
H        4.257381   -2.567166    0.241246
H        4.053906   -1.044634    1.114510
C        3.058372    1.624858   -0.082758
C        2.462849    1.652675   -1.324418
H        3.952298    1.037415    0.098258
H        2.811653    2.362860    0.675303
H        2.865335    1.087151   -2.159087
H        1.736681    2.418145   -1.579737

33
Pd-J-c_080, G=-1047.314148 a.u.
C        2.114506   -0.782885   -0.002213
C        1.863324    0.686536   -0.148639
C        3.025780    1.564369   -0.119751
C        4.258531    1.071050    0.161684
C        4.470539   -0.336432    0.402802
C        3.437355   -1.223077    0.334279
H        2.893766    2.628681   -0.261896
H        5.107366    1.745147    0.224563
H        5.473319   -0.685829    0.628871
H        3.595634   -2.285005    0.488592
N        0.631925    1.116442   -0.279015
C        0.431022    2.534680   -0.585038
H        1.060542    2.853376   -1.422593
H       -0.607485    2.700173   -0.853062
H        0.663725    3.157626    0.287540
S        0.919862   -1.898489   -0.334808
Pd      -1.048377   -0.332408   -0.097816
C       -2.641038    0.952530    0.416167
C       -3.139155    1.623583   -0.855053
H       -3.407386    0.262858    0.777992
H       -2.408069    2.290471   -1.321643
H       -4.013952    2.245222   -0.606226
H       -3.463557    0.900356   -1.610238
C       -2.230496    1.874508    1.551337
H       -1.477906    2.611613    1.261800
H       -3.115087    2.437262    1.888203
H       -1.856454    1.318098    2.417042
C       -2.233544   -2.033954    0.844952
C       -2.594378   -1.933998   -0.479599
H       -2.839653   -1.600309    1.634305
H       -1.467003   -2.733267    1.167415
H       -3.504309   -1.422381   -0.778232
H       -2.124090   -2.554056   -1.238441

35
Pd-J-c_081, G=-1086.223662 a.u.
C       -4.920288    0.448537    0.113755
C       -4.499540   -0.844447    0.362071
C       -3.207935   -1.385081    0.263469
C       -4.089468    1.509424   -0.282645
C       -1.953367   -0.816304    0.013184
C       -2.713209    1.576948   -0.367550
C       -1.668674    0.628443   -0.068676
H       -5.984577    0.656163    0.189524
H       -5.273105   -1.562943    0.627143
H       -3.163432   -2.460857    0.415223
H       -4.603991    2.430080   -0.554365
H       -2.351620    2.535076   -0.721390
N       -0.407216    1.044194    0.069170
C       -0.192501    2.485196    0.132503
H       -0.915153    2.971895    0.801374
H        0.802189    2.683402    0.516603
H       -0.268791    2.964641   -0.855729
S       -0.633709   -1.921647   -0.144254
Pd       1.233245   -0.354405   -0.029158
C        2.897138    0.961697    0.083983
C        3.018487    1.596063    1.469366
H        3.750989    0.282749   -0.029234
H        2.167351    2.228823    1.741692
H        3.916873    2.233646    1.524561
H        3.111681    0.832100    2.250128
C        2.962354    1.947250   -1.081889
H        2.136832    2.663818   -1.096219
H        3.893822    2.536238   -1.032640
H        2.958860    1.424097   -2.045420
C        2.620882   -1.881382   -0.837180
C        2.624263   -1.984728    0.542161
H        3.404952   -1.348126   -1.365569
H        1.996280   -2.531279   -1.442473
H        3.409725   -1.531736    1.139132
H        2.002851   -2.717847    1.047456

39
Pd-J-c_082, G=-1125.883599 a.u.
C       -4.487696    0.727896   -0.988214
C       -3.982450   -0.461565   -1.427469
C       -2.867066   -1.175408   -0.882773
C       -3.989189    1.510145    0.102505
C       -1.851752   -0.732710   -0.080389
C       -2.772976    1.461390    0.716831
C       -1.609028    0.640416    0.384420
H       -5.404098    1.084441   -1.451048
H       -4.529446   -0.980577   -2.210240
H       -2.816645   -2.224095   -1.167033
H       -4.671016    2.272460    0.473711
H       -2.622725    2.170339    1.524833
N       -0.382033    1.049673    0.609822
C       -0.205427    2.379140    1.200040
H       -0.575445    2.401971    2.233882
H        0.850916    2.626125    1.227503
H       -0.729178    3.155443    0.628990
S       -0.612797   -1.962097    0.375492
C       -0.790740   -2.010312    2.204110
H       -0.044350   -2.722184    2.565037
H       -0.600570   -1.028179    2.639788
H       -1.789108   -2.367941    2.463215
Pd       1.282956   -0.252647   -0.073683
C        2.709316    1.215677   -0.534786
C        3.378445    1.706266    0.740683
H        3.442810    0.661507   -1.127040
H        2.693848    2.196135    1.439174
H        4.146926    2.450436    0.479512
H        3.881464    0.896944    1.279660
C        2.077420    2.281724   -1.416118
H        1.321011    2.879292   -0.902352
H        2.862892    2.976816   -1.751857
H        1.623641    1.851262   -2.315031
C        2.366459   -1.678388   -1.428912
C        2.941366   -1.761988   -0.178888
H        2.813211   -1.085241   -2.221020
H        1.599932   -2.383081   -1.739225
H        3.863568   -1.239331    0.054818
H        2.645290   -2.538657    0.521256

33
Pd-J-c_083, G=-1109.534660 a.u.
C        2.224141   -0.668847   -0.063582
C        1.789267    0.682894   -0.105634
C        2.859802    1.614575    0.063593
C        4.181839    1.222320    0.240376
C        4.544990   -0.124982    0.263589
C        3.538188   -1.077844    0.107446
H        2.635960    2.673349    0.066765
H        4.940743    1.990886    0.366729
H        5.576498   -0.432741    0.401190
H        3.767477   -2.138982    0.116191
N        0.485363    1.061870   -0.321401
C        0.304685    2.483551   -0.545301
H        0.966587    2.848931   -1.345963
H       -0.715956    2.686058   -0.860294
H        0.504934    3.101334    0.348056
Cl       1.012863   -1.962558   -0.275179
Pd      -1.040367   -0.341742   -0.022573
C       -2.660144    0.936870    0.271491
C       -3.123586    1.526394   -1.055487
H       -3.431150    0.241443    0.618558
H       -2.370971    2.152392   -1.541443
H       -4.008414    2.160829   -0.883810
H       -3.412047    0.744656   -1.766016
C       -2.400390    1.942863    1.384280
H       -1.622011    2.666553    1.137785
H       -3.325365    2.509700    1.581378
H       -2.115951    1.443747    2.316339
C       -2.201738   -1.977544    0.926965
C       -2.472491   -1.995998   -0.429888
H       -2.890367   -1.532188    1.638145
H       -1.445138   -2.629735    1.354230
H       -3.380172   -1.553907   -0.829390
H       -1.941367   -2.667326   -1.099353

41
Pd-J-c_084, G=-783.822822 a.u.
C        2.954193   -1.588018    0.129066
C        1.849324   -0.751041    0.007287
C        1.979952    0.667214    0.025348
C        3.304030    1.167704    0.196221
C        4.395459    0.317720    0.336096
C        4.240263   -1.068944    0.304703
H        2.827952   -2.666076    0.086955
H        3.465989    2.238611    0.228975
H        5.384615    0.749615    0.473810
H        5.090859   -1.734601    0.413450
C        1.085278    2.872780   -0.150757
H        0.144144    3.397367   -0.341790
H        1.489411    3.271882    0.797948
H        1.784637    3.181544   -0.947102
C        0.420810   -1.722186   -1.675877
H       -0.581591   -2.084704   -1.910055
H        0.651451   -0.858900   -2.302429
H        1.151535   -2.516689   -1.881030
N        0.872838    1.443961   -0.123866
N        0.498382   -1.308688   -0.244480
C        0.222872   -2.470405    0.630816
H       -0.794679   -2.819588    0.462460
H        0.905984   -3.303745    0.424229
H        0.337509   -2.167965    1.673359
Pd      -0.977414    0.386492   -0.020777
C       -2.793978   -0.691651    0.210926
C       -2.916240   -1.219071    1.642593
H       -3.571694    0.071153    0.080661
H       -2.160833   -1.973226    1.886521
H       -3.899261   -1.693785    1.800468
H       -2.822364   -0.414574    2.381853
C       -3.061172   -1.762030   -0.846611
H       -2.383580   -2.620432   -0.776155
H       -4.080223   -2.167252   -0.733438
H       -2.984658   -1.359779   -1.864251
C       -2.183522    2.066174   -0.768817
C       -2.116544    2.158273    0.611476
H       -3.057952    1.653993   -1.262465
H       -1.497519    2.619216   -1.402621
H       -2.939020    1.820033    1.233714
H       -1.382537    2.793239    1.096290

35
Pd-J-c_085, G=-763.259800 a.u.
C        4.312414   -1.154337   -0.000229
C        2.981482   -1.553899   -0.000451
C        1.762266   -0.829599   -0.000349
C        4.848620    0.130982    0.000285
C        1.625832    0.651953   -0.000126
C        4.114718    1.317783    0.000676
C        2.741436    1.538764    0.000518
H        5.033201   -1.970772   -0.000441
H        2.801552   -2.626339   -0.000793
H        5.931825    0.219679    0.000445
H        4.709111    2.230729    0.001196
O        0.684809   -1.521310   -0.000549
N        0.361186    1.106833   -0.000479
C        0.155990    2.544754   -0.000693
H        0.594356    3.024698   -0.889330
H       -0.908599    2.761445   -0.001773
H        0.592605    3.024763    0.888779
H        2.482531    2.590093    0.001006
Pd      -1.134549   -0.398227   -0.000089
C       -2.898224    0.704040    0.000243
C       -3.041332    1.516038   -1.285912
H       -3.691020   -0.054695    0.000853
H       -2.246962    2.257063   -1.418290
H       -3.997086    2.065587   -1.286726
H       -3.035034    0.868451   -2.170132
C       -3.040428    1.517152    1.285788
H       -2.246087    2.258425    1.416889
H       -3.996281    2.066536    1.286882
H       -3.033334    0.870341    2.170573
C       -2.247659   -2.168805    0.692397
C       -2.247980   -2.169365   -0.690655
H       -3.112565   -1.835872    1.258406
H       -1.492438   -2.722022    1.243463
H       -3.113154   -1.836871   -1.256520
H       -1.492941   -2.722934   -1.241607

37
Pd-J-c_086, G=-764.424344 a.u.
C       -3.416672    0.944200    0.022163
C       -2.094924    0.524783   -0.009538
C       -1.715935   -0.849268   -0.021110
C       -2.799338   -1.765590    0.009890
C       -4.130342   -1.347441    0.043323
C       -4.455552    0.003781    0.048839
H       -3.658338    2.000990    0.028055
H       -2.594445   -2.828225    0.009044
H       -4.916262   -2.098607    0.065945
H       -5.488374    0.337109    0.074767
C       -0.169298   -2.655529   -0.110097
H        0.892356   -2.875102   -0.185917
H       -0.547359   -3.170194    0.790408
H       -0.660026   -3.123436   -0.980137
C       -1.318729    2.814976   -0.064888
H       -0.362797    3.338323   -0.098664
H       -1.904603    3.069004   -0.956054
H       -1.868360    3.119682    0.833582
N       -0.389496   -1.225647   -0.066627
O       -1.024630    1.425224   -0.032879
Pd       0.990909    0.313850   -0.002364
C        2.748853   -0.788962    0.054509
C        2.970997   -1.527813   -1.261252
H        3.519270   -0.014018    0.132126
H        2.185591   -2.251133   -1.491629
H        3.923592   -2.080910   -1.218231
H        3.033192   -0.829376   -2.102817
C        2.826702   -1.640634    1.317280
H        2.039639   -2.394596    1.382004
H        3.792986   -2.170796    1.344073
H        2.766726   -1.019829    2.217695
C        2.108869    2.056987    0.743679
C        2.168061    2.063323   -0.643072
H        2.941189    1.701136    1.342908
H        1.377346    2.656517    1.279126
H        3.047594    1.708524   -1.171386
H        1.486655    2.668677   -1.235068

41
Pd-J-c_087, G=-1070.474653 a.u.
C       -3.168462   -1.393310   -0.141752
C       -2.000684   -0.628970   -0.042106
C       -2.031082    0.805306   -0.043435
C       -3.333561    1.389729   -0.151872
C       -4.475498    0.608607   -0.255912
C       -4.419163   -0.792111   -0.253275
H       -3.100641   -2.480232   -0.130756
H       -3.439287    2.467809   -0.162539
H       -5.440204    1.105181   -0.342463
H       -5.320966   -1.390700   -0.336081
C       -1.031276    2.957327    0.112963
H       -0.063275    3.443036    0.256273
H       -1.466991    3.379736   -0.810402
H       -1.675524    3.286086    0.947132
C       -0.398661   -2.237087    1.791076
H        0.550373   -2.745269    1.981516
H       -0.566911   -1.496180    2.577386
H       -1.213964   -2.968554    1.815888
N       -0.877099    1.517846    0.059015
C       -0.254820   -2.756972   -1.051509
H        0.687188   -3.298267   -0.924640
H       -1.084649   -3.458446   -0.914528
H       -0.297338   -2.355035   -2.067410
P       -0.368972   -1.366537    0.158692
Pd       1.048946    0.471159    0.030521
C        2.848911   -0.626279   -0.165402
C        3.034038   -1.047375   -1.624966
H        3.615181    0.124743    0.068239
H        2.300763   -1.801122   -1.933262
H        4.033409   -1.487548   -1.782813
H        2.939430   -0.200718   -2.315492
C        3.061611   -1.790652    0.800831
H        2.397969   -2.636967    0.586106
H        4.092328   -2.175385    0.724799
H        2.899429   -1.495636    1.844172
C        2.269727    2.269778    0.858574
C        2.281376    2.378078   -0.502618
H        3.092101    1.807885    1.395858
H        1.524937    2.776886    1.463826
H        3.114091    2.002500   -1.088930
H        1.550555    2.979598   -1.032917

35
Pd-J-c_088, G=-1086.223662 a.u.
C        4.089434    1.509245   -0.283182
C        4.920212    0.448507    0.113728
C        4.499432   -0.844385    0.362481
C        2.713183    1.576758   -0.368149
C        3.207836   -1.385054    0.263906
C        1.668641    0.628399   -0.068829
C        1.953304   -0.816342    0.013353
H        4.603988    2.429766   -0.555301
H        5.984496    0.656152    0.189509
H        5.272968   -1.562792    0.627877
H        2.351596    2.534719   -0.722456
H        3.163313   -2.460790    0.415942
S        0.633606   -1.921657   -0.144003
N        0.407233    1.044245    0.069027
C        0.192581    2.485249    0.132024
H        0.268540    2.964395   -0.856381
H       -0.801984    2.683578    0.516417
H        0.915461    2.972151    0.800500
Pd      -1.233260   -0.354409   -0.029046
C       -2.897059    0.961712    0.084536
C       -2.962621    1.947251   -1.081321
H       -3.751003    0.282823   -0.028353
H       -2.136973    2.663665   -1.096064
H       -3.893955    2.536419   -1.031666
H       -2.959668    1.424069   -2.044837
C       -3.017759    1.596041    1.469974
H       -2.166318    2.228491    1.742078
H       -3.915915    2.233918    1.525502
H       -3.110958    0.832053    2.250709
C       -2.624315   -1.985057    0.541147
C       -2.620870   -1.880753   -0.838138
H       -3.409823   -1.532490    1.138378
H       -2.002952   -2.718560    1.045940
H       -3.404912   -1.347093   -1.366154
H       -1.996265   -2.530264   -1.443841

37
Pd-J-c_089, G=-1087.414399 a.u.
C       -2.151627   -0.486672   -0.169998
C       -1.706627    0.845698    0.094504
C       -2.723390    1.842488   -0.002482
C       -4.033822    1.529773   -0.346175
C       -4.431249    0.216012   -0.610046
C       -3.469574   -0.788399   -0.515130
H       -2.471868    2.880617    0.174384
H       -4.759605    2.337231   -0.417174
H       -5.454503   -0.018622   -0.885931
H       -3.735089   -1.824468   -0.710639
N       -0.408174    1.120500    0.447472
C       -0.176050    2.475083    0.909478
H       -0.872847    2.743229    1.719700
H        0.830933    2.566341    1.311067
H       -0.290200    3.240023    0.121165
S       -0.981899   -1.825099   -0.015502
C       -1.121446   -2.222131    1.776599
H       -2.120971   -2.612511    1.981249
H       -0.374684   -2.986347    2.010633
H       -0.934125   -1.323243    2.366483
Pd       1.055940   -0.284793   -0.102114
C        2.723727    0.991483   -0.201955
C        3.236608    1.329447    1.195283
H        3.473816    0.353002   -0.682783
H        2.513116    1.882592    1.801030
H        4.139090    1.958694    1.122057
H        3.511469    0.427759    1.754429
C        2.494799    2.194183   -1.110123
H        1.754796    2.893442   -0.716957
H        3.438587    2.751849   -1.231031
H        2.166684    1.885500   -2.108810
C        2.153371   -1.723468   -1.391432
C        2.475473   -2.006729   -0.077286
H        2.817448   -1.145558   -2.026246
H        1.374637   -2.279062   -1.905762
H        3.401805   -1.653712    0.365314
H        1.964718   -2.798802    0.463378

37
Pd-J-c_090, G=-1149.210106 a.u.
C        2.182865   -0.714838    0.139214
C        1.866227    0.654016    0.091571
C        2.840987    1.500156   -0.458651
C        4.056592    1.004035   -0.932421
C        4.340549   -0.356614   -0.860675
C        3.392682   -1.224324   -0.319226
H        2.665383    2.565695   -0.523392
H        4.780788    1.694199   -1.353236
H        5.284720   -0.748318   -1.224604
H        3.582488   -2.290442   -0.257851
N        0.595217    1.166595    0.617393
C        0.341841    2.564766    0.192266
H       -0.648041    2.859245    0.536894
H        1.068477    3.256837    0.635162
H        0.384745    2.640738   -0.894670
C        0.614419    1.149704    2.118503
H       -0.352072    1.500899    2.487568
H        0.790240    0.140942    2.488645
H        1.405561    1.812392    2.491317
Cl       1.017169   -1.889195    0.778667
Pd      -1.111910   -0.374607   -0.018149
C       -2.778163    0.786023   -0.490488
C       -2.469894    1.662814   -1.687960
H       -3.526768    0.039377   -0.764177
H       -1.739803    2.445642   -1.475045
H       -3.399904    2.168089   -1.992881
H       -2.124812    1.082734   -2.549793
C       -3.198954    1.490751    0.784986
H       -2.464541    2.217761    1.144230
H       -4.123887    2.054190    0.583778
H       -3.421496    0.788094    1.594422
C       -2.439135   -2.167713    0.087260
C       -1.981956   -2.045590   -1.211037
H       -3.433688   -1.837045    0.372120
H       -1.939172   -2.821960    0.796984
H       -2.601154   -1.612416   -1.991122
H       -1.105953   -2.593684   -1.548632

37
Pd-J-c_091, G=-788.855591 a.u.
C        2.063468   -0.797032   -0.308368
C        1.858357    0.569820   -0.091961
C        2.898425    1.265769    0.537198
C        4.070443    0.606628    0.919826
C        4.235575   -0.755198    0.674110
C        3.212909   -1.473926    0.049542
H        2.809247    2.326536    0.735203
H        4.858265    1.171449    1.407528
H        5.148254   -1.262719    0.968301
H        3.294307   -2.536261   -0.154904
N        0.611150    1.188661   -0.544460
C        0.595038    1.269305   -2.042292
H       -0.358302    1.694164   -2.364939
H        1.414187    1.908317   -2.395740
H        0.707178    0.273449   -2.470582
C        0.428152    2.552282    0.002215
H       -0.550801    2.922844   -0.301609
H        0.483918    2.529092    1.091425
H        1.186897    3.243310   -0.385944
F        1.040577   -1.515064   -0.893894
Pd      -1.015291   -0.422974   -0.038554
C       -2.712804    0.606677    0.557421
C       -3.155425    1.450418   -0.621019
H       -3.435832   -0.190179    0.746961
H       -2.438856    2.235631   -0.880488
H       -4.095092    1.958512   -0.352280
H       -3.359768    0.849090   -1.512445
C       -2.393631    1.345983    1.840664
H       -1.661893    2.145512    1.703141
H       -3.319028    1.818935    2.205817
H       -2.043060    0.676086    2.632017
C       -1.781402   -2.291204    0.893068
C       -2.216340   -2.255383   -0.418011
H       -2.436505   -2.020574    1.716201
H       -0.871860   -2.822385    1.164309
H       -3.229297   -1.955853   -0.671686
H       -1.658409   -2.758017   -1.204905

39
Pd-J-c_092, G=-802.915742 a.u.
C       -4.236003   -1.292490   -0.171361
C       -2.980385   -1.607054    0.274923
C       -1.761240   -0.833135    0.324678
C       -4.712969   -0.068968   -0.711639
C       -1.705911    0.625900    0.144971
C       -4.020910    1.109978   -0.813888
C       -2.699688    1.417734   -0.382306
H       -4.961964   -2.101386   -0.133438
H       -2.813526   -2.629405    0.604878
H       -5.739930   -0.069563   -1.066610
H       -4.559442    1.951609   -1.241657
O       -0.695843   -1.464299    0.572796
N       -0.435831    1.210672    0.561282
C       -0.339264    1.186704    2.060581
H       -0.470778    0.169191    2.427438
H        0.647887    1.547782    2.355872
H       -1.106549    1.838828    2.497664
H       -2.460821    2.468278   -0.497830
C       -0.202427    2.592812    0.094075
H        0.807811    2.883783    0.380797
H       -0.289161    2.642948   -0.992783
H       -0.898921    3.307182    0.553378
Pd       1.205331   -0.435423    0.007926
C        2.925466    0.570126   -0.545547
C        3.390753    1.389689    0.648462
H        3.663782   -0.207290   -0.762849
H        2.675108    2.166297    0.941155
H        4.325893    1.910894    0.391588
H        3.600229    0.766005    1.524101
C        2.633161    1.362768   -1.809962
H        1.884899    2.146541   -1.657538
H        3.553675    1.865623   -2.144779
H        2.300385    0.720918   -2.632617
C        1.992311   -2.288193   -0.915244
C        2.392587   -2.258938    0.408661
H        2.672530   -2.019711   -1.718172
H        1.083501   -2.808616   -1.205555
H        3.400680   -1.965814    0.687339
H        1.804170   -2.756528    1.175287

37
Pd-J-c_093, G=-764.445217 a.u.
C        4.351192   -0.782922   -0.256738
C        3.185306   -1.522575   -0.115353
C        1.919269   -0.893584    0.010036
C        1.903616    0.524972   -0.015826
C        3.084949    1.260590   -0.144556
C        4.315006    0.617318   -0.273418
H        5.302927   -1.300326   -0.356036
H        3.205276   -2.608697   -0.100335
H        3.055534    2.347284   -0.145118
H        5.226018    1.197678   -0.384237
O        0.824204   -1.605078    0.145464
N        0.594821    1.201327    0.176676
C        0.546597    1.772473    1.551503
H        1.330613    2.531550    1.679397
H       -0.427830    2.228694    1.734268
H        0.713761    0.970749    2.273170
C        0.386950    2.273923   -0.823492
H        1.134988    3.070892   -0.722932
H        0.456948    1.847326   -1.825932
H       -0.601426    2.714237   -0.683870
Pd      -0.938508   -0.450104    0.051752
C       -2.753924    0.582251   -0.151944
C       -2.931878    1.029823   -1.603676
H       -3.514242   -0.178822    0.066297
H       -2.180246    1.765924   -1.910685
H       -3.916683    1.504433   -1.746984
H       -2.871549    0.188634   -2.304007
C       -2.950328    1.721382    0.844897
H       -2.277170    2.566620    0.658906
H       -3.974469    2.122123    0.773043
H       -2.803047    1.393527    1.880930
C       -1.985520   -2.231507    0.825970
C       -1.966174   -2.307787   -0.553356
H       -2.872459   -1.907421    1.362696
H       -1.198288   -2.698159    1.410524
H       -2.839428   -2.048153   -1.144336
H       -1.165632   -2.838118   -1.060062

41
Pd-J-c_094, G=-804.109479 a.u.
C        3.255119    1.060591   -0.365074
C        2.041810    0.574815    0.113449
C        1.750190   -0.805108    0.089990
C        2.709314   -1.672618   -0.437716
C        3.925883   -1.188971   -0.928597
C        4.200387    0.172595   -0.887020
H        3.469819    2.122382   -0.348219
H        2.526424   -2.738970   -0.471793
H        4.651468   -1.885656   -1.335324
H        5.142737    0.557682   -1.263219
C        0.494053   -1.176814    2.138796
H       -0.478061   -1.486119    2.530498
H        1.272737   -1.835707    2.543588
H        0.695188   -0.150981    2.444207
C        1.365629    2.761704    0.910959
H        0.507987    3.165506    1.449111
H        2.251795    2.809729    1.550376
H        1.534739    3.334691   -0.006772
N        0.469724   -1.269208    0.642416
C        0.175899   -2.672842    0.274766
H        0.888565   -3.363950    0.741754
H       -0.820817   -2.928952    0.632184
H        0.214844   -2.792502   -0.808458
O        1.042189    1.394179    0.616617
Pd      -1.042096    0.369876   -0.029731
C       -2.788927   -0.668877   -0.461798
C       -3.265699   -1.312622    0.827767
H       -3.486222    0.119170   -0.756481
H       -2.587284   -2.085003    1.202383
H       -4.231361   -1.807444    0.639402
H       -3.431015   -0.577895    1.622551
C       -2.556431   -1.601877   -1.635836
H       -1.880054   -2.426500   -1.403407
H       -3.521250   -2.050178   -1.920181
H       -2.176600   -1.074351   -2.516761
C       -1.762727    2.057653   -1.286206
C       -2.221153    2.259705    0.000968
H       -2.405526    1.645415   -2.058409
H       -0.845086    2.524729   -1.635200
H       -3.241061    2.018604    0.285163
H       -1.681203    2.898993    0.694089

45
Pd-J-c_095, G=-1110.166035 a.u.
C        2.142764   -0.653063    0.072114
C        1.963635    0.735478   -0.031572
C        3.091857    1.573283   -0.079528
C        4.379008    1.048286   -0.024659
C        4.551784   -0.332949    0.082482
C        3.442826   -1.174161    0.132666
H        2.965229    2.648954   -0.164199
H        5.239122    1.709271   -0.064898
H        5.549941   -0.757636    0.129380
H        3.599782   -2.243887    0.224178
N        0.985602   -1.558812    0.150210
P        0.278289    1.446649   -0.124633
C        1.075176   -2.616357   -0.888154
H        1.961567   -3.250719   -0.764511
H        0.195273   -3.259708   -0.821810
H        1.109332   -2.151857   -1.876179
C        0.933234   -2.171771    1.506346
H        0.056200   -2.818209    1.580768
H        1.827549   -2.773156    1.716242
H        0.856834   -1.382489    2.257493
C        0.278825    2.384308   -1.714701
H       -0.675759    2.898495   -1.848613
H        1.085853    3.123937   -1.729924
H        0.420407    1.687848   -2.545595
C        0.248067    2.761281    1.168891
H        1.060660    3.479256    1.020127
H       -0.702721    3.300299    1.128397
H        0.351611    2.309200    2.159177
Pd      -1.149999   -0.402691   -0.032445
C       -2.931319    0.689225    0.210222
C       -3.121515    1.919505   -0.661592
H       -3.677074   -0.056679   -0.079488
H       -2.468819    2.748826   -0.369230
H       -4.155646    2.281199   -0.555998
H       -2.960882    1.706978   -1.723669
C       -3.040458    0.958880    1.706105
H       -2.314840    1.701375    2.052736
H       -4.042755    1.355695    1.932448
H       -2.914613    0.051656    2.308121
C       -2.439356   -2.395312   -0.002136
C       -2.362861   -1.980427   -1.299453
H       -3.284238   -2.139171    0.630354
H       -1.769841   -3.156993    0.385737
H       -3.140177   -1.374151   -1.753589
H       -1.615587   -2.379823   -1.979120

39
Pd-J-c_096, G=-1125.872760 a.u.
C        4.472254   -0.983623   -0.252013
C        3.245791   -1.433316    0.182582
C        1.955862   -0.810397    0.243093
C        4.809940    0.276302   -0.794151
C        1.750451    0.628520    0.148833
C        3.983025    1.371077   -0.872458
C        2.658198    1.525286   -0.391219
H        5.274245   -1.716928   -0.217182
H        3.220240   -2.478199    0.480935
H        5.823576    0.391191   -1.168365
H        4.410589    2.271511   -1.305819
N        0.470266    1.132424    0.638727
C        0.193646    2.547245    0.304324
H        0.224164    2.697155   -0.775631
H       -0.804899    2.789161    0.662206
H        0.898195    3.232395    0.794899
H        2.318123    2.548654   -0.473854
C        0.409065    1.002930    2.136945
H       -0.585416    1.302683    2.472408
H        0.586530   -0.027315    2.439756
H        1.157680    1.659437    2.598437
S        0.652258   -1.886964    0.465528
Pd      -1.311162   -0.393862   -0.041168
C       -2.960140    0.838905   -0.470032
C       -2.643317    1.753469   -1.643191
H       -3.751809    0.145976   -0.767734
H       -1.869036    2.491794   -1.419296
H       -3.547065    2.320047   -1.917247
H       -2.336482    1.191254   -2.532039
C       -3.378074    1.532939    0.818397
H       -2.620035    2.218694    1.212475
H       -4.276348    2.142489    0.632426
H       -3.633249    0.818406    1.608701
C       -2.742018   -2.091461    0.115615
C       -2.333542   -1.995068   -1.203174
H       -3.696303   -1.688106    0.440884
H       -2.262034   -2.786778    0.798859
H       -2.953871   -1.512209   -1.952016
H       -1.518190   -2.606050   -1.579917

37
Pd-J-c_097, G=-1087.422838 a.u.
C        2.131982   -0.784682    0.056720
C        1.925903    0.610831    0.020313
C        2.985674    1.467189   -0.300309
C        4.253286    0.963218   -0.595172
C        4.470116   -0.413818   -0.549949
C        3.422506   -1.270126   -0.226172
H        2.840356    2.540711   -0.331074
H        5.056854    1.645666   -0.856415
H        5.451266   -0.823235   -0.776514
H        3.581681   -2.344121   -0.202603
N        0.601287    1.152248    0.408224
C        0.344691    2.474450   -0.200531
H       -0.671058    2.782692    0.035329
H        1.025999    3.241969    0.189727
H        0.461432    2.406855   -1.283601
C        0.573710    1.294483    1.896973
H       -0.411780    1.646227    2.212551
H        0.773048    0.322657    2.350056
H        1.338218    2.015466    2.219531
S        0.838627   -1.921280    0.442262
Pd      -1.050786   -0.413442    0.010617
C       -2.758735    0.815965   -0.341924
C       -2.681516    1.565913   -1.670410
H       -3.573038    0.086081   -0.426223
H       -1.880451    2.310513   -1.699675
H       -3.622524    2.107619   -1.864626
H       -2.522428    0.880944   -2.511759
C       -3.081642    1.704603    0.858025
H       -2.327083    2.477262    1.046076
H       -4.033717    2.238226    0.699600
H       -3.188831    1.118439    1.778933
C       -2.433936   -2.094432    0.390224
C       -2.169090   -2.045347   -0.967843
H       -3.347055   -1.673958    0.801072
H       -1.880056   -2.765293    1.039833
H       -2.866542   -1.583662   -1.660115
H       -1.392872   -2.667451   -1.401895

41
Pd-J-c_098, G=-1127.089464 a.u.
C        2.194574    0.587980   -0.118413
C        1.922900   -0.786085   -0.035971
C        3.009951   -1.671459    0.032947
C        4.323196   -1.208415    0.036161
C        4.584033    0.159543   -0.049775
C        3.519621    1.049814   -0.138958
H        2.839716   -2.741321    0.078863
H        5.140407   -1.920660    0.094134
H        5.604554    0.528789   -0.061067
H        3.707696    2.115211   -0.232111
N        0.548616   -1.332700   -0.080037
C        0.347123   -2.285397    1.047547
H       -0.672627   -2.663578    1.017683
H        1.026545   -3.142644    0.989236
H        0.513313   -1.765488    1.993339
C        0.378466   -2.039693   -1.388758
H       -0.632721   -2.436958   -1.461309
H        0.548380   -1.331891   -2.202484
H        1.092974   -2.866605   -1.485353
S        0.894544    1.813751   -0.241408
C        0.976967    2.588532    1.427426
H        1.961557    3.039510    1.565260
H        0.218203    3.374421    1.454442
H        0.783018    1.853689    2.210733
Pd      -1.159177    0.308098   -0.112450
C       -2.896341   -0.823754    0.295507
C       -2.914789   -0.949521    1.812785
H       -3.701910   -0.157769   -0.022493
H       -2.092095   -1.553587    2.207437
H       -3.847092   -1.447884    2.122499
H       -2.894747    0.025682    2.311754
C       -3.031645   -2.128434   -0.469516
H       -2.316608   -2.896498   -0.161161
H       -4.032380   -2.545106   -0.277800
H       -2.950531   -1.986792   -1.552656
C       -2.410447    1.562138   -1.478811
C       -2.502967    2.100303   -0.209030
H       -3.185776    0.916226   -1.879115
H       -1.697468    1.953880   -2.199500
H       -3.359589    1.904428    0.428518
H       -1.887563    2.947999    0.077788

31
Pd-J-c_099, G=-1128.615089 a.u.
C        4.346656    1.319761    0.000135
C        5.035809    0.075701   -0.000480
C        4.486910   -1.181039   -0.000627
C        3.002389    1.578534    0.000461
C        3.112426   -1.542172   -0.000194
C        1.844217    0.704752    0.000231
C        1.994622   -0.749508    0.000216
H        4.985741    2.199571    0.000339
H        6.120797    0.135660   -0.000811
H        5.176168   -2.020761   -0.001063
H        2.701575    2.623089    0.000884
H        2.925569   -2.612827   -0.000263
O        0.712845    1.250002    0.000145
Cl       0.461531   -1.648996    0.000528
Pd      -1.347343    0.322201    0.000006
C       -3.113432   -0.725340   -0.000113
C       -3.095268   -1.533877    1.285589
H       -3.934951   -0.003724   -0.000061
H       -2.254730   -2.236421    1.329885
H       -4.014980   -2.136948    1.342352
H       -3.070605   -0.901045    2.178742
C       -3.095225   -1.533635   -1.285968
H       -2.254549   -2.236000   -1.330470
H       -4.014816   -2.136889   -1.342761
H       -3.070767   -0.900625   -2.178997
C       -2.360713    2.155670   -0.693289
C       -2.360827    2.155793    0.692834
H       -3.247088    1.877497   -1.256402
H       -1.578124    2.667656   -1.247395
H       -3.247298    1.877722    1.255848
H       -1.578335    2.667872    1.246990

31
Pd-J-c_100, G=-768.257126 a.u.
C        4.330302    1.162140    0.000029
C        4.939827   -0.123083    0.000179
C        4.319666   -1.348231    0.000199
C        3.004553    1.515438   -0.000116
C        2.926665   -1.621167    0.000083
C        1.807511    0.708310   -0.000144
C        1.882790   -0.744632   -0.000061
H        5.027240    1.996966    0.000042
H        6.026337   -0.127898    0.000287
H        4.959740   -2.225804    0.000317
H        2.773348    2.577570   -0.000221
H        2.636235   -2.669031    0.000111
O        0.685094    1.279665   -0.000358
F        0.644534   -1.331413   -0.000183
Pd      -1.328055    0.269525   -0.000032
C       -2.930477   -0.990278    0.000020
C       -2.722967   -1.769956    1.285296
H       -3.868889   -0.430105    0.000060
H       -1.714027   -2.200991    1.351399
H       -3.421203   -2.621056    1.314234
H       -2.908846   -1.164232    2.177294
C       -2.722991   -1.769796   -1.285359
H       -1.714068   -2.200864   -1.351516
H       -3.421257   -2.620870   -1.314404
H       -2.908860   -1.163958   -2.177282
C       -2.524572    1.976625   -0.694137
C       -2.524524    1.976416    0.694743
H       -3.379208    1.607928   -1.254767
H       -1.806610    2.575843   -1.248553
H       -3.379120    1.607548    1.255319
H       -1.806537    2.575483    1.249288

35
Pd-J-c_101, G=-783.511443 a.u.
C        4.287674   -1.379557    0.000004
C        4.956307   -0.131969   -0.000045
C        4.373864    1.111808   -0.000088
C        2.941609   -1.647494    0.000084
C        2.999798    1.462737   -0.000126
C        1.784737   -0.790519    0.000133
C        1.868444    0.676579   -0.000068
H        4.932981   -2.254966   -0.000013
H        6.042048   -0.166880   -0.000056
H        5.050493    1.962324   -0.000120
H        2.650116   -2.694548    0.000158
H        2.836255    2.533734   -0.000195
O        0.617364    1.244046   -0.000157
O        0.654218   -1.352339    0.000476
C        0.496188    2.679162   -0.000497
H        0.951127    3.103774    0.899312
H        0.951102    3.103355   -0.900515
H       -0.571598    2.885752   -0.000541
Pd      -1.312235   -0.362937    0.000116
C       -3.070633    0.690387    0.000285
C       -3.044836    1.495152   -1.289177
H       -3.908994   -0.011609    0.000578
H       -2.147244    2.119452   -1.385430
H       -3.904577    2.182574   -1.312730
H       -3.113755    0.857245   -2.175888
C       -3.043914    1.495083    1.289780
H       -2.146339    2.119519    1.385344
H       -3.903738    2.182378    1.314054
H       -3.112067    0.857122    2.176517
C       -2.343065   -2.169178    0.694103
C       -2.343291   -2.168545   -0.695340
H       -3.229125   -1.887650    1.255990
H       -1.566922   -2.693316    1.245642
H       -3.229523   -1.886475   -1.256678
H       -1.567373   -2.692233   -1.247624

33
Pd-J-c_102, G=-1010.970091 a.u.
C        4.453614   -0.963091   -0.000013
C        3.281719   -1.654251   -0.000598
C        2.017672   -0.948586   -0.000714
C        2.064705    0.549234    0.000024
C        3.340615    1.212809    0.000613
C        4.490033    0.482343    0.000585
H        5.396655   -1.502354   -0.000003
H        3.245432   -2.738375   -0.001075
H        3.381835    2.297173    0.001102
H        5.453800    0.981406    0.001036
O        0.927478   -1.570514   -0.001375
C        0.701853    3.116404    0.001108
H        1.241916    3.453324   -0.890668
H       -0.292503    3.569333    0.000586
H        1.240606    3.452568    0.893966
P        0.528431    1.286097    0.000234
Pd      -1.069553   -0.431103   -0.000758
C       -2.843855    0.650372   -0.000240
C       -2.934591    1.456957   -1.284882
H       -3.599561   -0.141114    0.000050
H       -2.212246    2.279920   -1.315430
H       -3.938391    1.903867   -1.356253
H       -2.793433    0.840844   -2.179078
C       -2.934652    1.457902    1.283784
H       -2.212303    2.280880    1.313752
H       -3.938442    1.904883    1.354776
H       -2.793489    0.842447    2.178420
C       -2.126035   -2.384655    0.686576
C       -2.127077   -2.386349   -0.681241
H       -3.001354   -2.083569    1.255686
H       -1.312098   -2.841260    1.244194
H       -3.003298   -2.086742   -1.249750
H       -1.313999   -2.844372   -1.238956

39
Pd-J-c_103, G=-1089.564896 a.u.
C        4.334671   -1.536384    0.126130
C        3.007264   -1.835726    0.004438
C        1.829728   -0.983457   -0.043643
C        4.972556   -0.266641    0.238861
C        1.881671    0.479868    0.005185
C        4.379794    0.967992    0.236047
C        2.993253    1.279885    0.120772
H        5.006218   -2.391693    0.141634
H        2.741051   -2.887464   -0.064741
H        6.055204   -0.289826    0.333293
H        5.038138    1.827983    0.326728
O        0.721904   -1.580396   -0.140535
C        0.315361    2.194212   -1.752690
H        0.443920    1.473342   -2.564820
H       -0.615138    2.742997   -1.923103
H        1.152228    2.900466   -1.761905
H        2.803548    2.351739    0.128935
C        0.205345    2.638901    1.121702
H       -0.746692    3.174617    1.056986
H        0.289447    2.206226    2.122440
H        1.013849    3.360798    0.968973
P        0.208421    1.296986   -0.142358
Pd      -1.261401   -0.530877   -0.037171
C       -3.073811    0.468825    0.162395
C       -3.262733    1.595495   -0.842838
H       -3.788201   -0.330165   -0.063793
H       -2.628187    2.461661   -0.620566
H       -4.304435    1.949128   -0.806636
H       -3.066033    1.275311   -1.871600
C       -3.232258    0.901387    1.614610
H       -2.532029    1.697181    1.890498
H       -4.247860    1.296820    1.771727
H       -3.096613    0.072543    2.317597
C       -2.263903   -2.567998    0.534831
C       -2.284257   -2.482917   -0.827096
H       -3.134282   -2.314138    1.133030
H       -1.436540   -3.045690    1.052685
H       -3.169772   -2.157387   -1.365559
H       -1.470996   -2.886372   -1.424477

29
Pd-J-c_104, G=-1027.919444 a.u.
C       -2.069802    0.762888   -0.000357
C       -2.012526   -0.761282    0.000964
C       -3.245717   -1.487405    0.000977
C       -4.433168   -0.814515    0.000274
C       -4.501069    0.637779   -0.000762
C       -3.380580    1.399068   -0.001061
H       -3.214435   -2.572003    0.001654
H       -5.365046   -1.372130    0.000410
H       -5.480696    1.106270   -0.001412
H       -3.403968    2.483537   -0.001980
O       -1.025736    1.428039   -0.001227
S       -0.537192   -1.536640    0.001849
Pd       1.026549    0.335300   -0.000521
C        2.745157   -0.824643   -0.001053
C        2.764102   -1.633778   -1.286215
H        3.551110   -0.085222   -0.001381
H        1.978989   -2.396627   -1.317459
H        3.728401   -2.161380   -1.353554
H        2.679059   -1.006915   -2.179967
C        2.766081   -1.634697    1.283475
H        1.981154   -2.397707    1.315296
H        3.730569   -2.162150    1.349071
H        2.682110   -1.008470    2.177761
C        2.171222    2.192547    0.688370
C        2.171194    2.194310   -0.683647
H        3.028527    1.841293    1.255878
H        1.403026    2.720028    1.248569
H        3.028545    1.844644   -1.252071
H        1.403002    2.723328   -1.242412

31
Pd-J-c_105, G=-1066.853838 a.u.
C       -4.350961    1.157176    0.000490
C       -4.943526   -0.117431   -0.000038
C       -4.278017   -1.331024   -0.000482
C       -3.016366    1.505198    0.000693
C       -2.898478   -1.593413   -0.000548
C       -1.812299    0.723049    0.000394
C       -1.782387   -0.752096   -0.000218
H       -5.044364    1.996469    0.000794
H       -6.030160   -0.149463   -0.000094
H       -4.906003   -2.219934   -0.000839
H       -2.793236    2.569571    0.001146
H       -2.645951   -2.651738   -0.000949
O       -0.722209    1.376794    0.000752
S       -0.222409   -1.539140   -0.000614
Pd       1.209444    0.343838    0.000238
C        2.962155   -0.763697    0.000362
C        3.064814   -1.596453   -1.274195
H        3.760225   -0.009861    0.000052
H        2.281582   -2.360137   -1.326639
H        4.037282   -2.114909   -1.309384
H        2.988800   -0.978511   -2.176069
C        3.064536   -1.595165    1.275812
H        2.281260   -2.358762    1.328837
H        4.036982   -2.113621    1.311755
H        2.988356   -0.976299    2.177039
C        2.281499    2.184796    0.687247
C        2.281115    2.183493   -0.690488
H        3.149562    1.861348    1.254057
H        1.508356    2.708950    1.241965
H        3.148856    1.858967   -1.257178
H        1.507732    2.706673   -1.245794

35
Pd-J-c_106, G=-1106.500088 a.u.
C       -4.316899    1.320952    0.043941
C       -4.885536    0.112786    0.543736
C       -4.254281   -1.085294    0.749468
C       -3.021037    1.605651   -0.284383
C       -2.890946   -1.416257    0.499268
C       -1.814368    0.796890   -0.223604
C       -1.844304   -0.641217    0.061567
H       -5.018736    2.142706   -0.077993
H       -5.946708    0.153001    0.775421
H       -4.860854   -1.902528    1.130096
H       -2.806409    2.614532   -0.627999
H       -2.645255   -2.458419    0.691977
O       -0.727078    1.385403   -0.456809
S       -0.268119   -1.524053   -0.140633
C       -0.316532   -1.858506   -1.954844
H       -0.437912   -0.929921   -2.514292
H        0.635750   -2.327037   -2.211703
H       -1.135181   -2.550206   -2.163032
Pd       1.270337    0.410246   -0.015870
C        2.994374   -0.612714    0.497421
C        3.273225   -1.683943   -0.545497
H        3.784818    0.143799    0.473745
H        2.536260   -2.494982   -0.515094
H        4.254163   -2.140220   -0.341980
H        3.314751   -1.279779   -1.563127
C        2.805851   -1.138688    1.912333
H        2.014083   -1.893222    1.972634
H        3.738390   -1.619431    2.246685
H        2.580574   -0.341712    2.629034
C        2.199291    2.368969    0.606436
C        2.439398    2.196174   -0.737245
H        2.959028    2.149423    1.350903
H        1.331580    2.926860    0.948594
H        3.397196    1.833943   -1.099936
H        1.766064    2.614699   -1.480923

29
Pd-J-c_107, G=-1090.161129 a.u.
C        2.194733   -0.622521    0.000529
C        1.718420    0.708989   -0.000345
C        2.731732    1.703335   -0.001478
C        4.081867    1.380674   -0.001701
C        4.503410    0.045077   -0.000786
C        3.543559   -0.964817    0.000347
H        2.400108    2.737627   -0.002170
H        4.818627    2.180227   -0.002596
H        5.558897   -0.208523   -0.000951
H        3.832635   -2.011355    0.001081
O        0.452146    1.073781   -0.000189
Cl       0.995994   -1.951303    0.002058
Pd      -1.103783   -0.281104    0.000529
C       -2.396913    1.330243    0.000854
C       -2.136654    2.111405   -1.275926
H       -3.402481    0.894774    0.000657
H       -1.095062    2.440262   -1.321863
H       -2.781861    3.004757   -1.295496
H       -2.360092    1.523663   -2.173015
C       -2.136487    2.109738    1.278648
H       -1.094982    2.438859    1.324724
H       -2.781908    3.002916    1.299612
H       -2.359548    1.520757    2.175017
C       -2.671522   -1.654070    0.688943
C       -2.669661   -1.651337   -0.696737
H       -3.396178   -1.073978    1.253126
H       -2.149418   -2.426823    1.247517
H       -3.392762   -1.069003   -1.260601
H       -2.145918   -2.421795   -1.256951

29
Pd-J-c_108, G=-729.797264 a.u.
C        2.091605   -0.727120    0.000229
C        1.740164    0.636820    0.000203
C        2.833393    1.532805   -0.000116
C        4.149813    1.075671   -0.000312
C        4.441011   -0.292267   -0.000208
C        3.386096   -1.209849    0.000038
H        2.606351    2.594999   -0.000179
H        4.961120    1.799335   -0.000538
H        5.467816   -0.644253   -0.000347
H        3.555154   -2.282594    0.000093
O        0.488665    1.074495    0.000420
F        1.045087   -1.649244    0.000449
Pd      -0.998453   -0.344666    0.000021
C       -2.384408    1.175268   -0.000081
C       -2.171317    1.970169   -1.277195
H       -3.359481    0.675085   -0.000288
H       -1.152467    2.364280   -1.321549
H       -2.872336    2.820320   -1.297371
H       -2.355892    1.369074   -2.174102
C       -2.171714    1.969884    1.277284
H       -1.152868    2.363956    1.322059
H       -2.872713    2.820052    1.297420
H       -2.356607    1.368593    2.173993
C       -2.436451   -1.844781    0.692518
C       -2.436228   -1.844567   -0.693329
H       -3.211670   -1.335278    1.257859
H       -1.841771   -2.564663    1.250189
H       -3.211280   -1.334902   -1.258757
H       -1.841423   -2.564315   -1.251040

33
Pd-J-c_109, G=-745.033611 a.u.
C        3.199482   -1.441118    0.000233
C        1.932109   -0.817020    0.000143
C        1.935773    0.604503   -0.000049
C        3.109655    1.349522   -0.000238
C        4.346579    0.692848   -0.000168
C        4.380182   -0.701864    0.000068
H        3.215715   -2.527370    0.000419
H        3.085765    2.433576   -0.000452
H        5.263319    1.274624   -0.000335
H        5.335353   -1.221620    0.000144
O        0.818515   -1.518040    0.000210
O        0.647678    1.195095   -0.000031
C        0.593798    2.619426   -0.000314
H       -0.458589    2.895854   -0.000191
H        1.079932    3.022238    0.895431
H        1.079627    3.021872   -0.896390
Pd      -0.965542   -0.395140    0.000054
C       -2.729952    0.699791    0.000208
C       -2.797474    1.524787   -1.282675
H       -3.559569   -0.017974    0.000375
H       -1.946452    2.207492   -1.392530
H       -3.707208    2.146858   -1.298134
H       -2.822206    0.886697   -2.173380
C       -2.796781    1.524559    1.283298
H       -1.945596    2.207100    1.392917
H       -3.706402    2.146786    1.299287
H       -2.821237    0.886287    2.173879
C       -2.014224   -2.153812    0.695464
C       -2.014473   -2.153264   -0.696442
H       -2.895450   -1.857890    1.257552
H       -1.241610   -2.689321    1.239282
H       -2.895891   -1.856893   -1.257987
H       -1.242148   -2.688463   -1.240982

37
Pd-J-c_110, G=-1051.098717 a.u.
C       -4.397040   -1.058408   -0.154904
C       -3.184386   -1.722400   -0.072149
C       -1.953899   -1.007581   -0.009701
C       -2.039565    0.418442   -0.034976
C       -3.281845    1.071515   -0.115517
C       -4.464850    0.346577   -0.178026
H       -5.316530   -1.638349   -0.202866
H       -3.137524   -2.807631   -0.054038
H       -3.320635    2.160016   -0.130559
H       -5.422398    0.854378   -0.244070
O       -0.817097   -1.650294    0.068888
C       -0.415950    2.550335   -1.261774
H       -1.282801    3.216729   -1.194320
H        0.497072    3.149774   -1.189036
H       -0.430781    2.048119   -2.232837
C       -0.533127    2.313323    1.613525
H       -1.400017    2.982490    1.580097
H       -0.632005    1.652396    2.478914
H        0.376954    2.909037    1.727666
P       -0.454496    1.281556    0.080513
Pd       1.016932   -0.526977    0.049997
C        2.840698    0.486272   -0.064825
C        3.018237    1.640784    0.918169
H        3.559532   -0.299431    0.206913
H        2.389466    2.501016    0.656871
H        4.060980    1.998906    0.913000
H        2.777405    1.349235    1.946949
C        3.108007    0.910465   -1.509354
H        2.412668    1.690629   -1.841366
H        4.126467    1.320564   -1.614279
H        3.020759    0.072814   -2.211319
C        2.023115   -2.551872   -0.521880
C        1.981585   -2.495287    0.840356
H        2.925030   -2.301755   -1.073388
H        1.197480   -2.979876   -1.082417
H        2.847811   -2.198205    1.424881
H        1.120519   -2.873874    1.382870

31
Pd-J-c_111, G=-1066.846717 a.u.
C       -4.456961   -0.749261    0.000790
C       -4.810733    0.594425    0.000046
C       -3.928288    1.680387   -0.000791
C       -3.188447   -1.337577    0.000743
C       -2.543776    1.688633   -0.000857
C       -1.890035   -0.798275    0.000105
C       -1.574634    0.640781   -0.000105
H       -5.282991   -1.458055    0.001409
H       -5.872921    0.825693    0.000094
H       -4.391424    2.665528   -0.001431
H       -3.199119   -2.425040    0.001235
H       -2.068403    2.666491   -0.001460
O       -0.353049    1.033856    0.000288
S       -0.573572   -1.924839   -0.000285
Pd       1.293238   -0.282605   -0.000103
C        2.596031    1.346480    0.000403
C        2.334626    2.138318    1.275283
H        3.620110    0.952356    0.000352
H        1.289540    2.460364    1.331060
H        2.964125    3.043328    1.301094
H        2.561850    1.555708    2.175829
C        2.334747    2.139084   -1.274013
H        1.289640    2.461092   -1.329709
H        2.964168    3.044166   -1.299185
H        2.562112    1.557055   -2.174898
C        2.902095   -1.595061   -0.693561
C        2.901903   -1.595632    0.692694
H        3.603900   -0.983945   -1.253700
H        2.404839   -2.383072   -1.251684
H        3.603537   -0.984957    1.253530
H        2.404485   -2.384095    1.250036

33
Pd-J-c_112, G=-1068.035897 a.u.
C        2.006443    0.581073    0.186391
C        1.952526   -0.815214   -0.097686
C        3.201592   -1.497689   -0.069402
C        4.383088   -0.838166    0.233239
C        4.401487    0.535768    0.525314
C        3.202124    1.239116    0.501818
H        3.192567   -2.561750   -0.288521
H        5.313774   -1.401393    0.249883
H        5.330635    1.039703    0.773018
H        3.182127    2.302219    0.731559
O        0.845514   -1.453928   -0.370384
S        0.476301    1.517084    0.116429
C        0.522743    2.142296   -1.618929
H       -0.420863    2.652732   -1.823650
H        1.352379    2.847722   -1.705295
H        0.662075    1.310453   -2.310932
Pd      -1.001511   -0.413911   -0.046803
C       -2.789872    0.570054    0.360238
C       -3.031053    1.740242   -0.589020
H       -3.572547   -0.181970    0.194724
H       -2.318774    2.556497   -0.418261
H       -4.037722    2.160874   -0.433086
H       -2.964051    1.442182   -1.642297
C       -2.796740    0.988439    1.829124
H       -2.017918    1.729463    2.043506
H       -3.764244    1.444435    2.096520
H       -2.641076    0.137200    2.502200
C       -1.929528   -2.397251    0.412302
C       -2.043675   -2.175954   -0.941555
H       -2.764137   -2.226767    1.086234
H       -1.070801   -2.928950    0.811165
H       -2.973289   -1.825716   -1.381313
H       -1.278367   -2.535223   -1.623315

33
Pd-J-c_113, G=-1129.806024 a.u.
C        3.869882    1.267415    0.776377
C        2.657695    1.608671    0.174325
C        1.792680    0.603793   -0.253806
C        2.143575   -0.737759   -0.071152
C        3.348391   -1.087376    0.531717
C        4.213530   -0.074539    0.951760
H        4.542241    2.051061    1.110184
H        2.371045    2.646448    0.033479
H        3.603100   -2.132907    0.667901
H        5.155189   -0.341024    1.420762
O        0.568165    0.947343   -0.839489
C        0.659224    1.160828   -2.279163
H       -0.332827    1.466242   -2.610830
H        1.383822    1.954783   -2.475784
H        0.961743    0.236384   -2.778150
Cl       1.027648   -2.004305   -0.599781
Pd      -1.181392   -0.310823    0.002834
C       -2.370517    1.277213    0.581894
C       -2.606284    2.117394   -0.654334
H       -3.298006    0.834276    0.952420
H       -1.682132    2.566267   -1.030493
H       -3.279552    2.946602   -0.385228
H       -3.096936    1.559483   -1.458567
C       -1.568245    1.931368    1.687367
H       -0.593014    2.284483    1.335878
H       -2.121474    2.815602    2.042468
H       -1.424506    1.274656    2.550941
C       -2.386472   -1.736130    1.179430
C       -2.907024   -1.688100   -0.103059
H       -2.854192   -1.196122    1.998082
H       -1.674050   -2.506770    1.464444
H       -3.794971   -1.104512   -0.330248
H       -2.615418   -2.419350   -0.853568

33
Pd-J-c_114, G=-769.443127 a.u.
C        4.315896    0.670181    0.467315
C        3.103313    1.326080    0.230279
C        1.975958    0.586715   -0.129566
C        2.103701   -0.799272   -0.237628
C        3.290626   -1.465922   -0.003470
C        4.414974   -0.715550    0.352687
H        5.185290    1.256894    0.745418
H        3.048613    2.403650    0.329920
H        3.326660   -2.545147   -0.108562
H        5.358763   -1.217171    0.537717
O        0.723963    1.137733   -0.387547
F        0.986604   -1.526282   -0.588331
C        0.701773    2.540081   -0.727736
H       -0.292264    2.744617   -1.121268
H        0.884571    3.156121    0.157573
H        1.451657    2.745308   -1.496202
Pd      -1.089867   -0.367531   -0.065959
C       -2.713846    0.794796    0.425625
C       -3.119381    1.491381   -0.857113
H       -3.490156    0.106436    0.767979
H       -2.319223    2.108149   -1.280692
H       -3.955422    2.173338   -0.635444
H       -3.466424    0.792180   -1.623334
C       -2.219483    1.676452    1.553977
H       -1.392396    2.327273    1.252346
H       -3.044785    2.334387    1.869239
H       -1.916407    1.099293    2.433113
C       -1.973949   -2.157498    0.857322
C       -2.374768   -2.104181   -0.470096
H       -2.638323   -1.853792    1.661543
H       -1.105071   -2.741320    1.152854
H       -3.367267   -1.756768   -0.743475
H       -1.833953   -2.651909   -1.238814

41
Pd-J-c_115, G=-1090.746271 a.u.
C        2.614992   -2.098356    0.157890
C        1.752406   -1.056577   -0.175411
C        2.091831    0.285735    0.075977
C        3.324232    0.553917    0.686003
C        4.198519   -0.480515    1.024838
C        3.842067   -1.801203    0.757974
H        2.342684   -3.130267   -0.033659
H        3.611781    1.579157    0.896867
H        5.150518   -0.253673    1.493902
H        4.513724   -2.612657    1.020931
C        1.281441    2.011697   -2.132741
H        0.631742    2.826530   -2.468998
H        2.326184    2.326436   -2.221229
H        1.113478    1.147625   -2.781636
C        0.392995   -2.434243   -1.628454
H       -0.457196   -2.245274   -2.283531
H        1.302131   -2.538338   -2.226682
H        0.218532   -3.346053   -1.049162
C        1.341005    3.073382    0.560250
H        2.350046    3.416214    0.310131
H        0.640606    3.879129    0.316653
H        1.286127    2.880317    1.635756
O        0.507128   -1.284645   -0.766013
P        0.860470    1.563714   -0.386658
Pd      -1.258566    0.236936    0.068290
C       -2.727755   -1.186157    0.513278
C       -2.013321   -2.136878    1.458145
H       -3.547068   -0.672819    1.024174
H       -1.134216   -2.602171    0.998692
H       -2.695960   -2.953773    1.741714
H       -1.701033   -1.645519    2.386309
C       -3.208161   -1.788591   -0.794054
H       -2.403651   -2.272634   -1.356659
H       -3.955198   -2.570077   -0.583248
H       -3.690438   -1.050759   -1.443761
C       -2.873313    1.753063   -0.005926
C       -2.373380    1.710292    1.286199
H       -3.796639    1.243998   -0.265372
H       -2.522284    2.494628   -0.717886
H       -2.892348    1.167858    2.071101
H       -1.622900    2.421107    1.618430

35
Pd-J-c_116, G=-1106.472365 a.u.
C       -4.493071   -1.119313   -0.116518
C       -4.990697    0.147958   -0.477111
C       -4.266743    1.318771   -0.546114
C       -3.199955   -1.500270    0.184631
C       -2.903673    1.536827   -0.255417
C       -1.969195   -0.779897    0.252533
C       -1.894621    0.664130    0.126319
H       -5.224280   -1.923615   -0.091283
H       -6.048332    0.205958   -0.718617
H       -4.811617    2.209309   -0.848229
H       -3.075056   -2.557533    0.402328
H       -2.605401    2.573475   -0.361400
O       -0.656421    1.173854    0.411786
C       -0.536501    2.570907    0.752916
H       -0.584019    3.202473   -0.139173
H       -1.316240    2.853202    1.465367
H        0.440121    2.675764    1.221479
S       -0.580789   -1.729828    0.562445
Pd       1.438901   -0.336205    0.031583
C        3.026564    0.959413   -0.296656
C        3.297694    1.531201    1.083739
H        3.888401    0.396261   -0.663376
H        2.395664    1.932491    1.566214
H        4.002845    2.374048    1.008197
H        3.740874    0.792306    1.758239
C        2.535241    1.939207   -1.347280
H        1.611910    2.451052   -1.051617
H        3.291360    2.724959   -1.501966
H        2.367316    1.456350   -2.315373
C        2.436945   -1.830876   -1.248621
C        2.857061   -2.017644    0.062970
H        3.060815   -1.308163   -1.967782
H        1.620172   -2.417955   -1.659014
H        3.822325   -1.649784    0.398978
H        2.383404   -2.761223    0.698473

33
Pd-J-c_117, G=-1068.015255 a.u.
C        4.294996    0.995288    0.420673
C        3.012816    1.513823    0.224278
C        1.950245    0.654684   -0.055971
C        2.126625   -0.740005   -0.142212
C        3.429937   -1.229586    0.061231
C        4.500570   -0.381183    0.334271
H        5.117147    1.668727    0.644485
H        2.853760    2.583427    0.304043
H        3.586372   -2.302227   -0.004710
H        5.492963   -0.797879    0.484162
O        0.650299    1.154806   -0.258543
C        0.565475    2.494379   -0.758578
H       -0.447502    2.629065   -1.131401
H        0.758182    3.225225    0.034342
H        1.282550    2.633667   -1.573613
S        0.806294   -1.853429   -0.513164
Pd      -1.084067   -0.367914   -0.035053
C       -2.692729    0.954878    0.311156
C       -3.134068    1.560750   -1.017594
H       -3.514827    0.347706    0.708682
H       -2.328173    2.099324   -1.531374
H       -3.947484    2.289514   -0.864476
H       -3.505765    0.796731   -1.709904
C       -2.285958    1.976804    1.367746
H       -1.440327    2.597145    1.052732
H       -3.121067    2.663597    1.584160
H       -2.007928    1.494363    2.311962
C       -2.138138   -1.893097    1.104809
C       -2.524001   -1.974416   -0.231271
H       -2.763742   -1.394428    1.839226
H       -1.354959   -2.536760    1.492431
H       -3.467293   -1.551533   -0.564865
H       -2.062548   -2.699097   -0.895683

37
Pd-J-c_118, G=-1107.688498 a.u.
C       -3.941773    1.364072   -0.812735
C       -2.757408    1.736176   -0.169217
C       -1.825556    0.757836    0.173616
C       -2.078320   -0.594920   -0.118942
C       -3.263303   -0.948778   -0.770974
C       -4.197662    0.028543   -1.117802
H       -4.660919    2.132471   -1.079171
H       -2.569915    2.781658    0.047515
H       -3.448850   -1.993909   -0.998570
H       -5.116665   -0.254493   -1.620387
O       -0.618819    1.059478    0.800159
C       -0.585120    2.248257    1.616996
H        0.282006    2.146821    2.268578
H       -0.484144    3.147822    1.002713
H       -1.495198    2.304925    2.219938
S       -0.879606   -1.864415    0.288816
C       -1.102496   -2.042183    2.105695
H       -0.386346   -2.797480    2.439253
H       -0.910391   -1.096380    2.614149
H       -2.117396   -2.389027    2.309428
Pd       1.181879   -0.288047   -0.089592
C        2.633356    1.158598   -0.418394
C        3.112083    1.599937    0.952163
H        3.444293    0.682077   -0.975282
H        2.310693    2.025338    1.565299
H        3.866398    2.393347    0.831441
H        3.586793    0.787625    1.511882
C        1.950261    2.219497   -1.262144
H        1.084889    2.664300   -0.759857
H        2.661762    3.037024   -1.458138
H        1.628275    1.833889   -2.235086
C        2.159226   -1.591369   -1.585183
C        2.717322   -1.854856   -0.343658
H        2.665845   -0.957799   -2.307427
H        1.350637   -2.204778   -1.973634
H        3.679191   -1.437141   -0.060398
H        2.363183   -2.686177    0.260148

37
Pd-J-c_119, G=-1435.865145 a.u.
C        4.509808    0.732563    0.336562
C        3.238106    1.279731    0.181255
C        2.099516    0.466521    0.028850
C        2.310846   -0.918343    0.030814
C        3.571457   -1.489429    0.183652
C        4.676097   -0.652800    0.340297
H        5.367046    1.387568    0.454841
H        3.132791    2.360020    0.177455
H        3.685614   -2.567886    0.180372
H        5.662621   -1.088647    0.463028
P        0.437996    1.232626   -0.208490
C        0.560544    1.995926   -1.885291
H       -0.354453    2.549577   -2.111725
H        1.415291    2.677990   -1.937907
H        0.686979    1.209227   -2.634188
C        0.432435    2.669762    0.945735
H       -0.501743    3.225242    0.828575
H        0.504205    2.317253    1.978312
H        1.261422    3.353564    0.742118
Cl       0.957211   -2.052204   -0.183145
Pd      -1.229823   -0.460978   -0.022942
C       -2.886697    0.794176    0.221906
C       -2.967337    1.909308   -0.803297
H       -3.682632    0.069906    0.027035
H       -2.233499    2.701963   -0.626742
H       -3.961531    2.377682   -0.736196
H       -2.853244    1.543807   -1.828790
C       -2.930857    1.241994    1.672885
H       -2.136612    1.951495    1.920737
H       -3.889608    1.752317    1.856430
H       -2.873242    0.403594    2.374296
C       -2.538086   -2.322498    0.597267
C       -2.585227   -2.240343   -0.764407
H       -3.326666   -1.908542    1.218987
H       -1.811091   -2.953382    1.102329
H       -3.410946   -1.758313   -1.279982
H       -1.895002   -2.800786   -1.390212

39
Pd-J-c_120, G=-1412.526945 a.u.
C        4.554574   -1.174712   -0.198172
C        3.299793   -1.589250    0.178757
C        2.033068   -0.906942    0.173309
C        4.973344    0.082748   -0.704687
C        1.892414    0.526132    0.003210
C        4.211454    1.218186   -0.825251
C        2.853647    1.409284   -0.448244
H        5.332476   -1.931141   -0.126508
H        3.228934   -2.626607    0.495488
H        6.014558    0.152859   -1.008698
H        4.708446    2.102042   -1.216807
C        0.169843    2.935572   -0.160172
H        0.285836    2.971119   -1.246967
H       -0.806896    3.358896    0.089129
H        0.935489    3.556511    0.316089
H        2.535574    2.441964   -0.551290
C        0.339401    1.402154    2.284837
H       -0.599465    1.819600    2.661025
H        0.495417    0.427602    2.753860
H        1.163353    2.073344    2.547476
S        0.675187   -1.912379    0.432615
P        0.204849    1.197279    0.451014
Pd      -1.357814   -0.477060   -0.038826
C       -3.018707    0.748022   -0.473208
C       -2.822821    1.494345   -1.786070
H       -3.804896   -0.001952   -0.608444
H       -2.059029    2.275297   -1.718316
H       -3.763296    1.989758   -2.074381
H       -2.547288    0.822947   -2.606692
C       -3.393775    1.630581    0.710490
H       -2.664196    2.427515    0.894818
H       -4.357939    2.125286    0.514428
H       -3.509061    1.056332    1.636491
C       -2.802321   -2.293998    0.343567
C       -2.493976   -2.309388   -0.986216
H       -3.712598   -1.829950    0.711835
H       -2.243747   -2.892550    1.058303
H       -3.146075   -1.855748   -1.726725
H       -1.677503   -2.915887   -1.368055

37
Pd-J-c_121, G=-1374.080098 a.u.
C        4.523825    0.686514   -0.268425
C        3.264392    1.266952   -0.151972
C        2.111625    0.472220   -0.045032
C        2.210346   -0.938071   -0.044761
C        3.496478   -1.507749   -0.159063
C        4.628929   -0.710037   -0.271455
H        5.409282    1.309209   -0.356635
H        3.180554    2.351481   -0.143853
H        3.589184   -2.589752   -0.161467
H        5.605529   -1.179385   -0.362843
P        0.451739    1.205398    0.166433
C        0.402748    2.634659   -1.003331
H       -0.530918    3.188812   -0.875678
H        1.241538    3.317340   -0.833295
H        0.451391    2.262201   -2.030334
C        0.533598    2.017832    1.826170
H       -0.401987    2.539463    2.043352
H        0.689185    1.244451    2.583353
H        1.366124    2.728604    1.868010
S        0.803201   -1.996819    0.102128
Pd      -1.141079   -0.484635    0.028608
C       -2.854341    0.764771   -0.174018
C       -3.006441    1.204153   -1.630430
H       -3.663394    0.059127    0.057809
H       -2.217887    1.900945   -1.936920
H       -3.968843    1.720710   -1.787639
H       -2.976518    0.355096   -2.323580
C       -2.978238    1.931283    0.802950
H       -2.243557    2.721875    0.605721
H       -3.971457    2.404265    0.722704
H       -2.853503    1.611339    1.844232
C       -2.476595   -2.234961    0.827325
C       -2.481415   -2.323572   -0.535139
H       -3.267983   -1.721904    1.365644
H       -1.767839   -2.800302    1.424775
H       -3.278081   -1.883310   -1.127375
H       -1.777941   -2.962891   -1.059403

41
Pd-J-c_122, G=-1413.747752 a.u.
C        4.384832    1.085292   -0.498083
C        3.107144    1.566786   -0.214415
C        2.014783    0.693063   -0.088723
C        2.243320   -0.686657   -0.249050
C        3.522494   -1.168904   -0.549570
C        4.593262   -0.283760   -0.669321
H        5.213041    1.780761   -0.593109
H        2.968833    2.636442   -0.091414
H        3.675510   -2.233579   -0.698110
H        5.583043   -0.662920   -0.904150
P        0.330572    1.338751    0.297056
C        0.213380    2.910313   -0.658306
H       -0.742067    3.396039   -0.445609
H        1.015401    3.602951   -0.386828
H        0.269009    2.699295   -1.729649
C        0.463389    1.899852    2.052258
H       -0.472524    2.371037    2.363881
H        0.651915    1.040414    2.701361
H        1.282784    2.616953    2.167022
S        0.911208   -1.892521   -0.101977
C        1.194737   -2.532150    1.599871
H        1.086442   -1.739453    2.342209
H        0.449131   -3.311292    1.776658
H        2.191848   -2.973319    1.656903
Pd      -1.212605   -0.413357   -0.068191
C       -2.934299    0.805418   -0.144218
C       -3.047530    1.460752   -1.514199
H       -3.703840    0.033083   -0.047426
H       -2.295367    2.238408   -1.674230
H       -4.033126    1.943407   -1.606486
H       -2.963917    0.739841   -2.334239
C       -3.074372    1.767667    1.025721
H       -2.384774    2.616202    0.962252
H       -4.091139    2.189786    1.028488
H       -2.929066    1.273449    1.992342
C       -2.572271   -2.338879    0.256076
C       -2.480894   -2.144198   -1.089709
H       -3.413080   -1.966292    0.833553
H       -1.905323   -3.023130    0.772997
H       -3.247027   -1.604511   -1.637710
H       -1.731647   -2.657632   -1.686150

31
Pd-J-c_123, G=-1451.575980 a.u.
C        4.604928    1.052296    0.017990
C        5.153924   -0.253005    0.007580
C        4.459650   -1.438959   -0.007827
C        3.289651    1.456471    0.016924
C        3.056616   -1.627914   -0.017203
C        2.043780    0.732788    0.005192
C        2.027381   -0.709630   -0.012443
H        5.330461    1.861856    0.028957
H        6.238732   -0.317107    0.012121
H        5.043226   -2.355235   -0.014303
H        3.142234    2.532747    0.027391
H        2.745782   -2.668815   -0.030533
S        0.651351    1.714563    0.014113
Cl       0.438241   -1.512582   -0.032861
Pd      -1.462435    0.300132    0.003342
C       -3.069105   -1.028151    0.023337
C       -2.939248   -1.800647    1.324921
H       -3.985422   -0.431987    0.016176
H       -2.018677   -2.393447    1.375794
H       -3.777776   -2.510135    1.407840
H       -2.982322   -1.149887    2.204789
C       -2.954489   -1.852824   -1.247175
H       -2.039544   -2.455396   -1.280534
H       -3.799623   -2.557465   -1.296339
H       -2.997384   -1.237284   -2.151951
C       -2.822565    1.892032   -0.740838
C       -2.829965    1.928201    0.643911
H       -3.622891    1.410506   -1.295012
H       -2.173850    2.549176   -1.313755
H       -3.637130    1.477178    1.213740
H       -2.188840    2.616185    1.188508

35
Pd-J-c_124, G=-1429.461524 a.u.
C       -4.527041   -1.020721   -0.223213
C       -4.941641    0.258739   -0.678488
C       -4.172737    1.391629   -0.772782
C       -3.275547   -1.462727    0.132482
C       -2.806467    1.549893   -0.416591
C       -1.994735   -0.801714    0.156576
C       -1.864015    0.633305    0.007563
H       -5.311312   -1.772222   -0.173912
H       -5.986264    0.346672   -0.965667
H       -4.662677    2.293537   -1.129513
H       -3.217616   -2.511157    0.412689
H       -2.444568    2.571853   -0.501428
S       -0.658723   -1.830061    0.404244
S       -0.253579    1.407109    0.370661
C       -0.330792    1.453114    2.212825
H       -0.477057    0.450291    2.616224
H        0.626010    1.855840    2.551206
H       -1.139441    2.122431    2.512818
Pd       1.374805   -0.370369   -0.032933
C        2.931854    0.959168   -0.507342
C        3.156559    1.934910    0.638141
H        3.809064    0.314481   -0.616450
H        2.325966    2.641646    0.754326
H        4.054358    2.538756    0.433793
H        3.324708    1.427751    1.595055
C        2.594149    1.613371   -1.838863
H        1.719657    2.269619   -1.769776
H        3.440849    2.237525   -2.165292
H        2.412171    0.879299   -2.631498
C        2.601904   -2.071269   -0.921747
C        2.898599   -2.000351    0.418115
H        3.244334   -1.613978   -1.668365
H        1.845524   -2.756946   -1.293418
H        3.785586   -1.485245    0.775166
H        2.385961   -2.630036    1.140442

29
Pd-J-c_125, G=-1413.146627 a.u.
C        3.637345   -1.083000    0.000029
C        2.330010   -0.598633   -0.000005
C        2.008398    0.766172   -0.000040
C        3.112606    1.649426   -0.000004
C        4.424196    1.191279    0.000027
C        4.697180   -0.180498    0.000034
H        3.815132   -2.153588    0.000059
H        2.909388    2.716221   -0.000007
H        5.239831    1.909241    0.000042
H        5.719493   -0.546090    0.000068
S        0.388999    1.481940   -0.000031
Cl       1.034708   -1.824200    0.000019
Pd      -1.153604   -0.311509    0.000002
C       -2.745309    1.036918   -0.000009
C       -2.741164    1.861402   -1.278786
H       -3.608229    0.361488   -0.000142
H       -1.873681    2.525191   -1.335355
H       -3.648287    2.487371   -1.309661
H       -2.743537    1.231123   -2.174362
C       -2.741320    1.861174    1.278907
H       -1.873806    2.524906    1.335714
H       -3.648408    2.487195    1.309756
H       -2.743857    1.230744    2.174378
C       -2.493781   -1.986675    0.689060
C       -2.493600   -1.986676   -0.689223
H       -3.293669   -1.520289    1.256337
H       -1.836494   -2.644373    1.251656
H       -3.293332   -1.520310   -1.256740
H       -1.836141   -2.644385   -1.251606

33
Pd-J-c_126, G=-1391.025339 a.u.
C       -2.243540    0.415485   -0.175975
C       -1.923963   -0.936330    0.067733
C       -2.989437   -1.861147    0.047137
C       -4.295342   -1.458976   -0.210699
C       -4.591487   -0.115300   -0.464570
C       -3.558062    0.817209   -0.449065
H       -2.769561   -2.908725    0.231234
H       -5.088789   -2.201986   -0.223408
H       -5.608696    0.198440   -0.679341
H       -3.760913    1.865201   -0.653299
S       -0.967467    1.679450   -0.139369
S       -0.296057   -1.552154    0.404276
C       -1.091325    2.224758    1.613365
H       -0.921774    1.376630    2.279272
H       -0.324356    2.986317    1.778162
H       -2.078425    2.658653    1.788187
Pd       1.160488    0.244927   -0.090341
C        2.803527   -1.062176    0.023936
C        2.762157   -2.080633   -1.108941
H        3.653646   -0.385537   -0.127609
H        1.907181   -2.756630   -1.013983
H        3.680116   -2.691787   -1.095787
H        2.700842   -1.600407   -2.092294
C        2.910933   -1.689946    1.408488
H        2.072378   -2.360130    1.622482
H        3.836705   -2.285308    1.476203
H        2.947290   -0.933776    2.200774
C        2.539602    2.038816    0.040781
C        2.411066    1.692486   -1.285683
H        3.389710    1.713672    0.632772
H        1.939204    2.835566    0.471096
H        3.156947    1.082856   -1.786043
H        1.697668    2.198104   -1.930290

33
Pd-J-c_127, G=-1452.800104 a.u.
C        3.512219   -1.237179   -0.280857
C        2.279402   -0.706252    0.084876
C        2.008734    0.665030   -0.033705
C        3.008723    1.501972   -0.547415
C        4.247794    0.980387   -0.920170
C        4.497961   -0.384816   -0.784371
H        3.697227   -2.300796   -0.176427
H        2.806789    2.563346   -0.653475
H        5.011738    1.641215   -1.316718
H        5.459403   -0.797786   -1.072974
S        0.442708    1.425587    0.416674
C        0.575334    1.504862    2.252622
H        1.410626    2.159822    2.508341
H       -0.357946    1.939327    2.618076
H        0.719202    0.510913    2.677826
Cl       1.057621   -1.825903    0.710590
Pd      -1.224793   -0.363051   -0.010989
C       -2.737829    0.953975   -0.578044
C       -2.309125    1.605979   -1.877710
H       -3.586087    0.282989   -0.735988
H       -1.453187    2.274903   -1.748218
H       -3.146945    2.216023   -2.251332
H       -2.073084    0.875168   -2.657796
C       -3.011623    1.897896    0.576116
H       -2.196568    2.610947    0.737978
H       -3.909241    2.488853    0.334683
H       -3.221668    1.370332    1.512469
C       -2.703060   -2.050228    0.325742
C       -2.305312   -2.102919   -0.989230
H       -3.641795   -1.587698    0.617627
H       -2.216096   -2.657534    1.085122
H       -2.915177   -1.682569   -1.783809
H       -1.488930   -2.748411   -1.303804

35
Pd-J-c_128, G=-721.720374 a.u.
C        3.236922    1.321086    0.014312
C        1.014214    2.402236   -0.008760
C        3.640393    0.033192    0.006833
C        1.361810   -0.020634   -0.013926
H        4.630336   -0.396362    0.010791
N        2.492429   -0.761844   -0.013747
N        1.845240    1.278802    0.000553
C        2.608150   -2.222272   -0.000703
H        3.414859   -2.515922   -0.675884
H        2.836687   -2.569588    1.010710
H        1.679912   -2.666381   -0.340406
H        1.536559    3.361195   -0.008633
H        3.794677    2.244876    0.022604
N       -0.245922    2.260660   -0.017749
C       -1.085779    3.453079   -0.034216
H       -1.713349    3.439604   -0.930754
H       -1.743082    3.444816    0.840681
H       -0.500774    4.380749   -0.027061
Pd      -0.789734   -0.009931   -0.000420
C       -1.240871   -2.043485    0.007274
C       -0.716254   -2.723858    1.265464
H       -2.333391   -2.035743    0.072241
H        0.372278   -2.734162    1.342644
H       -1.056116   -3.771268    1.281020
H       -1.104942   -2.245243    2.170653
C       -0.868765   -2.676480   -1.328741
H        0.199604   -2.644432   -1.556608
H       -1.172927   -3.734794   -1.329821
H       -1.388102   -2.190043   -2.161352
C       -2.962892    0.398207   -0.618626
C       -2.919222    0.403544    0.750624
H       -3.279043   -0.479318   -1.174144
H       -2.888477    1.318786   -1.190086
H       -3.198569   -0.469117    1.332872
H       -2.806858    1.328152    1.309264

31
Pd-J-c_129, G=-702.318833 a.u.
C       -3.411391   -0.885534    0.008979
C       -1.409890   -2.352547   -0.005202
C       -3.563823    0.452543    0.000738
C       -1.309430    0.094002   -0.012616
H       -4.455119    1.061506    0.001976
N       -2.282176    1.022099   -0.014826
N       -2.030010   -1.105194   -0.000117
C       -2.116786    2.478137   -0.015766
H       -2.746695    2.907413   -0.798453
H       -2.413689    2.883017    0.955572
H       -1.079392    2.722334   -0.213855
O       -0.199810   -2.472599   -0.016640
H       -2.098438   -3.207028    0.001815
H       -4.131977   -1.689205    0.016826
Pd       0.803988   -0.318930   -0.003187
C        1.716238    1.542241    0.023962
C        1.352405    2.290113    1.296700
H        2.772977    1.264176    0.076321
H        0.297138    2.565132    1.358144
H        1.936749    3.222434    1.341724
H        1.599772    1.710873    2.192122
C        1.471907    2.259907   -1.294395
H        0.423635    2.513686   -1.471685
H        2.041489    3.202284   -1.299627
H        1.816847    1.668750   -2.148782
C        2.771199   -1.293600   -0.662865
C        2.744144   -1.312768    0.707071
H        3.329735   -0.540392   -1.211093
H        2.405168   -2.138313   -1.240922
H        3.279725   -0.575686    1.298447
H        2.354980   -2.172714    1.246160

31
Pd-J-c_130, G=-1025.271846 a.u.
C        3.483825   -0.529675    0.166952
C        1.695482   -2.197177    0.121012
C        3.512911    0.804178    0.003850
C        1.299888    0.230429   -0.054111
H        4.341786    1.494639   -0.033276
N        2.186728    1.239076   -0.135603
N        2.130189   -0.891310    0.117329
C        1.915262    2.657321   -0.380624
H        2.151141    3.240470    0.513534
H        2.541652    2.994426   -1.210278
H        0.872894    2.785259   -0.642913
H        2.494404   -2.919999    0.281369
H        4.272906   -1.254246    0.296506
S        0.151804   -2.666974   -0.119869
Pd      -0.801336   -0.226898   -0.041646
C       -1.673672    1.666222    0.245178
C       -1.739603    2.448332   -1.060809
H       -2.693705    1.368844    0.503505
H       -0.766954    2.711886   -1.483203
H       -2.281813    3.391229   -0.888463
H       -2.284584    1.899578   -1.835664
C       -1.088906    2.381077    1.454540
H       -0.052092    2.696910    1.327947
H       -1.681345    3.287444    1.655925
H       -1.140764    1.756663    2.352441
C       -2.801252   -1.185338    0.683716
C       -2.901652   -0.985965   -0.666122
H       -3.220126   -0.482529    1.397435
H       -2.481580   -2.139585    1.092822
H       -3.409078   -0.117347   -1.073979
H       -2.662270   -1.775545   -1.373666

34
Pd-J-c_131, G=-704.511566 a.u.
C       -2.113771    0.936189    0.015754
C       -3.480463    1.217823    0.061528
C       -4.388759    0.156990    0.063021
C       -3.895527   -1.143497    0.016862
C       -2.510427   -1.336721   -0.026535
N       -1.635463   -0.328261   -0.026710
H       -5.456864    0.346368    0.098337
H       -3.823330    2.247302    0.094558
H       -4.560146   -2.000808    0.013777
H       -2.097060   -2.340588   -0.063779
C       -1.127691    2.021484   -0.000464
H       -1.523657    3.041102    0.010636
N        0.138804    1.818281   -0.038054
C        1.001310    2.998296   -0.096254
H        1.762825    2.937095    0.683600
H        1.507275    3.023513   -1.065585
H        0.430836    3.925212    0.030880
Pd       0.680008   -0.358369   -0.020983
C        2.755952   -0.243564    0.057920
C        3.144965    0.349897    1.403510
H        3.087774   -1.284911    0.015946
H        2.799863    1.379794    1.534539
H        4.242703    0.369414    1.486015
H        2.768498   -0.243948    2.243108
C        3.283882    0.490070   -1.164609
H        3.024734    1.551342   -1.171332
H        4.383176    0.431131   -1.169384
H        2.934385    0.042078   -2.101026
C        0.867629   -2.453159   -0.764020
C        0.841893   -2.491110    0.614978
H        1.801429   -2.521192   -1.313835
H       -0.034622   -2.599535   -1.352077
H        1.754862   -2.592191    1.193725
H       -0.080376   -2.672528    1.160317

32
Pd-J-c_132, G=-666.006798 a.u.
C       -2.268191    0.403360    0.000243
C       -3.557391   -0.156032   -0.000255
C       -3.383079   -1.546049   -0.000408
C       -1.997656   -1.773357    0.000491
N       -1.316552   -0.605971    0.000808
H       -4.491842    0.391900   -0.000623
H       -4.153981   -2.305890   -0.000838
H       -1.483924   -2.725093    0.000933
C       -1.838394    1.755291   -0.000058
H       -2.597465    2.546283   -0.000312
N       -0.573885    2.058691   -0.000082
C       -0.177558    3.452301    0.000160
H       -1.042884    4.131093   -0.002468
H        0.429576    3.681428    0.886336
H        0.434123    3.680355   -0.883119
Pd       0.648536    0.148582   -0.000035
C        1.601579   -1.698381   -0.000112
C        1.280146   -2.461056   -1.282465
H        2.673479   -1.461348   -0.000380
H        0.212678   -2.674460   -1.385660
H        1.814535   -3.425447   -1.294800
H        1.591499   -1.903336   -2.173410
C        1.280790   -2.460975    1.282434
H        0.213375   -2.674374    1.386180
H        1.815191   -3.425359    1.294547
H        1.592583   -1.903204    2.173193
C        2.519054    1.107862    0.690237
C        2.519128    1.107508   -0.690637
H        3.073158    0.363561    1.254123
H        2.188113    1.977472    1.250408
H        3.073312    0.362930   -1.254077
H        2.188294    1.976846   -1.251300

30
Pd-J-c_133, G=-685.101615 a.u.
C        2.110731   -0.872963    0.000128
C        3.501978   -0.797245    0.000078
C        4.114351    0.459511   -0.000216
C        3.300652    1.585552   -0.000464
C        1.907938    1.423408   -0.000383
N        1.311527    0.228875   -0.000092
H        5.195823    0.549848   -0.000244
H        4.091479   -1.709187    0.000274
H        3.719901    2.586116   -0.000713
H        1.259150    2.290845   -0.000565
C        1.444549   -2.191809    0.000349
H        2.095367   -3.080174    0.000424
O        0.226355   -2.324097    0.000386
Pd      -0.902468   -0.295374    0.000085
C       -1.814507    1.556332    0.000304
C       -1.433829    2.261610   -1.291164
H       -2.886730    1.342226    0.000345
H       -0.358219    2.441728   -1.386933
H       -1.925792    3.246072   -1.320126
H       -1.765227    1.708445   -2.175666
C       -1.433677    2.261021    1.292060
H       -0.358047    2.440974    1.387874
H       -1.925514    3.245538    1.321468
H       -1.765135    1.707523    2.176332
C       -2.789538   -1.253099    0.689588
C       -2.789187   -1.252582   -0.691181
H       -3.358433   -0.521311    1.255946
H       -2.428133   -2.114903    1.245214
H       -3.357762   -0.520345   -1.257275
H       -2.427497   -2.113963   -1.247276

32
Pd-J-c_134, G=-686.253702 a.u.
C        1.434528    1.887275   -0.011560
H        1.867333    2.891370    0.000875
N        0.151537    1.737171   -0.070873
C       -0.643094    2.962911   -0.170586
H       -1.112962    3.012448   -1.157634
H       -1.431257    2.961578    0.585168
H       -0.025270    3.857394   -0.032320
C        2.392599    0.825181    0.028906
C        3.763261    0.824972    0.115832
O        1.939815   -0.474927   -0.041775
C        4.177431   -0.537889    0.101219
H        4.397355    1.698590    0.182673
C        3.040498   -1.283971    0.004414
H        5.188634   -0.915217    0.153409
H        2.850601   -2.345336   -0.045677
Pd      -0.571774   -0.366191   -0.041661
C       -2.628285   -0.123942    0.121636
C       -3.141478    0.643086   -1.080012
H       -2.994006   -1.153101    0.089167
H       -2.825271    1.687871   -1.088154
H       -4.242245    0.640554   -1.044033
H       -2.850949    0.177474   -2.027034
C       -2.897953    0.483933    1.484370
H       -2.490973    1.492864    1.592707
H       -3.988172    0.561247    1.620972
H       -2.513418   -0.135764    2.300274
C       -0.777795   -2.501832    0.567713
C       -0.855201   -2.440191   -0.808674
H       -1.668519   -2.592718    1.182453
H        0.162136   -2.715201    1.070765
H       -1.809846   -2.477149   -1.325409
H        0.022072   -2.600088   -1.431048

34
Pd-J-c_135, G=-991.112628 a.u.
C        2.238424    0.940147    0.000167
C        3.625328    1.145002    0.000338
C        4.484884    0.047399    0.000543
C        3.935643   -1.231121    0.000536
C        2.543412   -1.356680    0.000306
N        1.706735   -0.315352    0.000172
H        5.560735    0.191985    0.000713
H        4.017216    2.156875    0.000334
H        4.558533   -2.118969    0.000698
H        2.090321   -2.343423    0.000340
C        1.320150    2.071665   -0.000112
H        1.755405    3.068143    0.000167
C       -1.219288    3.438199   -0.000953
H       -1.856620    3.514731   -0.887572
H       -1.855406    3.515012    0.886515
H       -0.501060    4.262607   -0.001593
P       -0.336018    1.821627   -0.001382
Pd      -0.681099   -0.505504    0.000562
C       -2.771564   -0.481998    0.000749
C       -3.279686    0.158307   -1.282028
H       -3.022239   -1.546934    0.000282
H       -3.102035    1.238335   -1.310016
H       -4.367870    0.005795   -1.352246
H       -2.833538   -0.285164   -2.178431
C       -3.277872    0.156855    1.285002
H       -3.100032    1.236830    1.314046
H       -4.365989    0.004416    1.356538
H       -2.830625   -0.287775    2.180297
C       -0.707685   -2.714741    0.681890
C       -0.707597   -2.712808   -0.687285
H       -1.627276   -2.828125    1.248377
H        0.213103   -2.794344    1.253474
H       -1.627122   -2.824501   -1.254220
H        0.213298   -2.790589   -1.258949

30
Pd-J-c_136, G=-1008.061679 a.u.
C        2.187060   -0.737942    0.000967
C        3.575753   -0.548136    0.001307
C        4.101242    0.744502   -0.000584
C        3.209989    1.808372   -0.002720
C        1.832939    1.541977   -0.002676
N        1.312770    0.312789   -0.000874
H        5.174147    0.907629   -0.000353
H        4.230628   -1.413472    0.002991
H        3.552022    2.837825   -0.004291
H        1.131095    2.364257   -0.004068
C        1.681598   -2.101650    0.002091
H        2.444991   -2.880213    0.003845
S        0.109791   -2.554666   -0.000549
Pd      -0.924744   -0.191234   -0.000325
C       -1.746420    1.735048    0.002437
C       -1.365908    2.431527   -1.295514
H       -2.825929    1.563981    0.004471
H       -0.288982    2.569486   -1.429453
H       -1.818807    3.435083   -1.311320
H       -1.743463    1.893490   -2.171149
C       -1.360645    2.429451    1.299932
H       -0.283252    2.568309    1.429001
H       -1.814559    3.432479    1.319737
H       -1.733619    1.889379    2.176284
C       -2.916344   -0.957593    0.688938
C       -2.916657   -0.955291   -0.691073
H       -3.388428   -0.160831    1.255813
H       -2.674930   -1.857317    1.248595
H       -3.389045   -0.156668   -1.255062
H       -2.675355   -1.853118   -1.253824

28
Pd-J-c_137, G=-646.613283 a.u.
C        2.243835   -0.662307   -0.000253
C        3.561184   -0.152166    0.000001
C        3.443477    1.235974   -0.000108
C        2.060140    1.521244   -0.000217
N        1.333236    0.393328   -0.000433
H        4.472018   -0.738064    0.000107
H        4.243064    1.965457   -0.000080
H        1.587545    2.495305   -0.000358
C        1.753930   -1.984264    0.000108
H        2.480595   -2.811521    0.000182
O        0.526766   -2.270024    0.000354
Pd      -0.646713   -0.325006    0.000252
C       -1.619666    1.495169    0.000045
C       -1.291298    2.255056   -1.280739
H       -2.687365    1.242051   -0.000009
H       -0.224253    2.480765   -1.367219
H       -1.835571    3.213323   -1.300236
H       -1.585090    1.692954   -2.174320
C       -1.291378    2.254870    1.280973
H       -0.224342    2.480592    1.367532
H       -1.835667    3.213128    1.300600
H       -1.585214    1.692629    2.174454
C       -2.461341   -1.379804    0.689493
C       -2.460673   -1.379598   -0.690826
H       -3.069745   -0.679497    1.254599
H       -2.048003   -2.218155    1.243598
H       -3.068501   -0.679102   -1.256320
H       -2.046743   -2.217750   -1.244787

28
Pd-J-c_138, G=-969.584668 a.u.
C       -2.348395   -0.326491   -0.000351
C       -3.576775    0.399531   -0.001045
C       -3.244877    1.741193   -0.001450
C       -1.825178    1.796839   -0.000697
N       -1.279625    0.577588   -0.000132
H       -4.565726   -0.041304   -0.001350
H       -3.912725    2.592612   -0.002063
H       -1.212293    2.687603   -0.000627
C       -2.152331   -1.699332    0.000241
H       -3.040529   -2.330955    0.000125
S       -0.644107   -2.459105    0.001334
Pd       0.680144   -0.262293    0.000599
C        1.721386    1.557226    0.000865
C        1.446382    2.331176    1.286325
H        2.776748    1.258094    0.001061
H        0.393484    2.603854    1.402061
H        2.030037    3.266595    1.299325
H        1.733758    1.754551    2.173062
C        1.447133    2.332172   -1.284141
H        0.394278    2.604786   -1.400402
H        2.030655    3.267685   -1.295997
H        1.735169    1.756303   -2.171154
C        2.523328   -1.285873   -0.693248
C        2.525175   -1.287858    0.687051
H        3.099497   -0.557366   -1.256016
H        2.156338   -2.140653   -1.253719
H        3.102868   -0.560977    1.250361
H        2.159829   -2.144304    1.246045

28
Pd-J-c_139, G=-666.844058 a.u.
C        2.460257   -0.686571   -0.000595
C        3.783045   -0.309323    0.001081
C        3.807920    1.111433    0.003516
C        2.503506    1.517594    0.003144
O        1.662095    0.446183    0.000712
H        4.633545   -0.978074    0.000612
H        4.677823    1.752588    0.005281
H        2.033071    2.489446    0.004361
C        1.800551   -1.959409   -0.003177
H        2.451792   -2.845496   -0.004229
O        0.570167   -2.099561   -0.004235
Pd      -0.813513   -0.268962   -0.001542
C       -1.859513    1.486784   -0.001266
C       -1.422218    2.158049   -1.290376
H       -2.931036    1.271840   -0.000546
H       -0.331390    2.260127   -1.363686
H       -1.832929    3.179216   -1.325618
H       -1.783859    1.632385   -2.179345
C       -1.421364    2.161651    1.285634
H       -0.330585    2.264793    1.357511
H       -1.833082    3.182470    1.318773
H       -1.781460    1.637822    2.176303
C       -2.554285   -1.423909    0.701426
C       -2.559402   -1.426696   -0.686454
H       -3.211812   -0.766830    1.264003
H       -2.098590   -2.240775    1.255622
H       -3.221240   -0.772062   -1.246831
H       -2.107745   -2.245799   -1.240670

28
Pd-J-c_140, G=-989.821332 a.u.
C       -3.018984    1.357230    0.000101
C       -4.227746    0.707638    0.000176
C       -3.927964   -0.671862    0.000105
C       -2.543497   -0.791163   -0.000010
O       -1.989636    0.477763   -0.000099
H       -2.749836    2.403394    0.000089
H       -5.203853    1.171279    0.000288
H       -4.629302   -1.495613    0.000155
C       -1.709394   -1.920448   -0.000071
H       -2.234576   -2.875615    0.000105
S       -0.045392   -1.988877   -0.000094
Pd       0.687533    0.336435   -0.000086
C        2.708033   -0.194076    0.000114
C        2.998004   -0.938973   -1.286246
H        3.186068    0.788792   -0.000021
H        2.532600   -1.928581   -1.317454
H        4.087476   -1.088937   -1.353691
H        2.695818   -0.377291   -2.175611
C        2.997858   -0.938532    1.286766
H        2.532476   -1.928140    1.318249
H        4.087326   -1.088445    1.354404
H        2.695546   -0.376555    2.175902
C        1.142706    2.451025    0.687018
C        1.142875    2.450977   -0.687240
H        2.066314    2.396679    1.256256
H        0.256260    2.727759    1.253008
H        2.066616    2.396600   -1.256256
H        0.256560    2.727667   -1.253458

39
Pd-J-c_141, G=-836.805912 a.u.
C        2.808122    1.211460    0.003167
C        1.869125   -1.084419    0.005265
C        3.190458   -1.554636    0.005555
C        4.284757   -0.663399    0.004542
C        4.131313    0.706783    0.003638
C        2.219984    2.458239    0.008307
C        0.504257    0.954138    0.009746
H        3.365916   -2.622247    0.005744
H        5.287768   -1.083584    0.004326
H        4.971774    1.390408    0.002633
H        2.659632    3.442789    0.012042
N        0.849022    2.270457    0.015461
N        1.726864    0.316607    0.004361
C       -0.047599    3.417226   -0.022606
H        0.346523    4.195820    0.636341
H       -0.118443    3.813778   -1.040697
H       -1.033215    3.125751    0.320597
N        0.719100   -1.749946    0.004511
C        0.827247   -3.194590    0.006123
H       -0.167153   -3.648494    0.005839
H        1.361043   -3.576444   -0.880105
H        1.359244   -3.574190    0.894306
Pd      -1.054989   -0.454043   -0.003551
C       -2.751001    0.785101   -0.005248
C       -2.869559    1.651354   -1.260936
H       -3.576527    0.063549   -0.062709
H       -2.059169    2.374399   -1.376075
H       -3.816026    2.218908   -1.253115
H       -2.869697    1.030619   -2.164713
C       -2.940031    1.527813    1.320069
H       -2.120959    2.208762    1.569304
H       -3.868461    2.123945    1.305236
H       -3.018647    0.822698    2.156098
C       -2.409834   -2.142773    0.649675
C       -2.382800   -2.135471   -0.724724
H       -3.223087   -1.680776    1.200286
H       -1.749520   -2.783514    1.225194
H       -3.173522   -1.667505   -1.302494
H       -1.699511   -2.769457   -1.280469

43
Pd-J-c_142, G=-876.481262 a.u.
C        2.703009    1.408596   -0.131500
C        1.958747   -0.911755   -0.032844
C        3.232045   -1.307335   -0.309558
C        4.278501   -0.352621   -0.533006
C        4.029726    0.982967   -0.417394
C        2.078847    2.619904    0.022308
C        0.435697    1.039831    0.170168
H        3.469973   -2.363779   -0.325954
H        5.275953   -0.710954   -0.762968
H        4.805712    1.728710   -0.548849
H        2.481593    3.620132    0.007929
N        0.735778    2.369875    0.204750
N        1.673705    0.452399   -0.002769
C       -0.181511    3.469796    0.516536
H       -0.351079    3.518760    1.595183
H        0.274714    4.402627    0.182343
H       -1.127070    3.335035    0.002134
N        0.858706   -1.760329    0.326798
C        0.882674   -3.056033   -0.385712
H        1.734504   -3.679229   -0.083719
H       -0.028974   -3.606439   -0.144112
H        0.928319   -2.882227   -1.462665
C        0.861264   -1.985562    1.804239
H       -0.034519   -2.544671    2.082652
H        1.749979   -2.553276    2.109367
H        0.849109   -1.024950    2.322076
Pd      -1.131739   -0.391063   -0.018711
C       -2.806073    0.839807   -0.226862
C       -2.699024    1.691474   -1.485986
H       -3.606958    0.112964   -0.392122
H       -1.837912    2.363194   -1.499447
H       -3.604228    2.310240   -1.588423
H       -2.630328    1.067269   -2.383234
C       -3.112982    1.556886    1.081645
H       -2.335701    2.251522    1.401091
H       -4.045038    2.133059    0.969125
H       -3.272235    0.843935    1.897795
C       -2.565084   -2.155380    0.261932
C       -2.336649   -2.017159   -1.083046
H       -3.447931   -1.739993    0.737750
H       -2.004871   -2.870747    0.857561
H       -3.029317   -1.483876   -1.726144
H       -1.586134   -2.612537   -1.593659

35
Pd-J-c_143, G=-817.426957 a.u.
C        2.894635    0.879614   -0.004359
C        1.772257   -1.344003   -0.005763
C        3.040323   -1.919149   -0.004471
C        4.207106   -1.118723   -0.003391
C        4.168572    0.258951   -0.003736
C        2.403278    2.168993   -0.010088
C        0.576627    0.800936   -0.011946
H        3.101699   -3.000778   -0.003680
H        5.172447   -1.619088   -0.002198
H        5.066172    0.865938   -0.002784
H        2.914995    3.118162   -0.014117
N        1.020432    2.084155   -0.017656
N        1.747863    0.068639   -0.005873
C        0.196030    3.284111    0.016955
H        0.155739    3.691670    1.032355
H        0.628217    4.033279   -0.652011
H       -0.808469    3.044879   -0.316397
O        0.636991   -1.930898   -0.005775
Pd      -1.043828   -0.525838    0.003296
C       -2.708926    0.717226    0.012251
C       -2.876848    1.469680   -1.307699
H       -3.535592   -0.003013    0.074413
H       -2.061585    2.169233   -1.516513
H       -3.813782    2.051541   -1.303842
H       -2.924118    0.778146   -2.156676
C       -2.789881    1.592151    1.262317
H       -1.979350    2.322183    1.331006
H       -3.738994    2.154030    1.277127
H       -2.754793    0.985450    2.174321
C       -2.298333   -2.275970    0.716862
C       -2.325883   -2.278138   -0.655199
H       -3.117367   -1.867163    1.301403
H       -1.548994   -2.847981    1.255530
H       -3.168032   -1.871083   -1.207225
H       -1.599860   -2.853306   -1.221817

43
Pd-J-c_144, G=-1163.114885 a.u.
C        2.475135    1.851087   -0.006800
C        2.109691   -0.561598   -0.182876
C        3.434644   -0.713728   -0.465087
C        4.316437    0.413120   -0.572341
C        3.851463    1.671530   -0.322480
C        1.680971    2.912977    0.344886
C        0.309034    1.091842    0.257083
H        3.839391   -1.713393   -0.583922
H        5.359536    0.249503   -0.820388
H        4.500237    2.540126   -0.353365
H        1.925531    3.952391    0.497076
N        0.402401    2.425695    0.512877
N        1.612748    0.734968   -0.019231
C       -0.674636    3.277772    1.017688
H       -1.370390    2.664487    1.584627
H       -0.238320    4.029602    1.677728
H       -1.195480    3.775980    0.197208
C        1.138807   -3.108337   -1.165205
H        2.182220   -3.434754   -1.219366
H        0.515804   -3.988444   -0.974824
H        0.847462   -2.679016   -2.127919
C        1.574941   -2.708201    1.673101
H        0.934947   -3.556194    1.939383
H        2.591259   -3.073754    1.494737
H        1.586082   -2.010081    2.514963
P        0.870246   -1.868898    0.179847
Pd      -1.172422   -0.396028    0.066641
C       -2.739755    0.839293   -0.700890
C       -2.218946    1.670522   -1.867793
H       -3.335326    0.019837   -1.117225
H       -1.594438    2.510724   -1.551033
H       -3.069268    2.092061   -2.427365
H       -1.636435    1.068529   -2.573658
C       -3.628846    1.611897    0.267683
H       -3.179087    2.542542    0.617017
H       -4.560512    1.892473   -0.247605
H       -3.913578    1.027949    1.149026
C       -2.868133   -1.813342    0.821751
C       -2.497275   -2.307911   -0.395798
H       -3.723908   -1.156394    0.927934
H       -2.445677   -2.205824    1.742961
H       -3.037412   -2.055990   -1.303378
H       -1.792160   -3.127771   -0.478863

35
Pd-J-c_145, G=-1140.397015 a.u.
C        2.883806    1.099042   -0.001854
C        2.035877   -1.207345    0.005743
C        3.348605   -1.633777   -0.013347
C        4.434213   -0.720439   -0.029457
C        4.222696    0.634900   -0.022292
C        2.282699    2.333748    0.021635
C        0.580068    0.804290    0.026297
H        3.532952   -2.701535   -0.013868
H        5.447833   -1.110953   -0.045564
H        5.034679    1.353118   -0.031319
H        2.710595    3.323604    0.031022
N        0.919847    2.125097    0.041878
N        1.817532    0.176209    0.004993
C        0.017057    3.267979    0.053236
H        0.387221    4.003660    0.772746
H       -0.025008    3.727504   -0.939237
H       -0.972962    2.946526    0.346775
S        0.647847   -2.231477    0.034845
Pd      -1.102420   -0.481039    0.001940
C       -2.745583    0.864966   -0.056472
C       -2.795250    1.730285   -1.317022
H       -3.580393    0.159944   -0.153051
H       -1.962067    2.429311   -1.415685
H       -3.723240    2.327407   -1.341003
H       -2.788586    1.103754   -2.216640
C       -2.983654    1.599221    1.265723
H       -2.166578    2.257436    1.575797
H       -3.893671    2.220772    1.207985
H       -3.128021    0.885926    2.085774
C       -2.596147   -2.080921    0.659163
C       -2.542170   -2.110291   -0.712446
H       -3.374396   -1.536155    1.184268
H       -1.995969   -2.758867    1.257825
H       -3.274283   -1.588484   -1.320785
H       -1.897290   -2.810623   -1.233339

39
Pd-J-c_146, G=-1180.056606 a.u.
C       -2.735689    1.362145   -0.103519
C       -2.045637   -0.966363   -0.244288
C       -3.320953   -1.308066   -0.580368
C       -4.347278   -0.315846   -0.710945
C       -4.064961    0.993517   -0.452285
C       -2.108739    2.535419    0.226577
C       -0.483753    0.927131    0.225087
H       -3.557543   -2.356382   -0.723961
H       -5.349150   -0.622899   -0.989958
H       -4.823438    1.766781   -0.507757
H       -2.502173    3.533999    0.336165
N       -0.779102    2.242838    0.429430
N       -1.720035    0.380345   -0.064076
C        0.134595    3.278930    0.912179
H        0.263674    4.053351    0.151910
H       -0.286979    3.726219    1.815938
H        1.090442    2.828466    1.149245
S       -0.767324   -2.157857    0.069606
C       -1.042226   -2.496641    1.861714
H       -2.022238   -2.957318    1.997376
H       -0.263646   -3.202047    2.163043
H       -0.956360   -1.579417    2.446232
Pd       1.175229   -0.399889   -0.060227
C        2.759918    0.948742   -0.380346
C        3.366301    1.433383    0.931034
H        3.482564    0.272408   -0.845633
H        2.706043    2.065995    1.528597
H        4.266689    2.028518    0.712015
H        3.677158    0.600297    1.569843
C        2.413507    2.016113   -1.407809
H        1.677242    2.741626   -1.059916
H        3.326263    2.577165   -1.663393
H        2.036508    1.572769   -2.335209
C        2.412754   -2.020307   -1.173139
C        2.779142   -2.056542    0.145377
H        2.994405   -1.479113   -1.912812
H        1.652973   -2.689309   -1.566164
H        3.670141   -1.549818    0.501806
H        2.326141   -2.762648    0.836268

34
Pd-J-c_147, G=-1184.946304 a.u.
C        4.472605   -1.086131   -0.000194
C        3.199622   -1.653900   -0.000014
C        1.951850   -1.022058    0.000140
C        4.854645    0.260052   -0.000253
C        1.645230    0.341488    0.000128
C        4.031031    1.379210   -0.000159
C        2.632682    1.438967   -0.000005
H        5.287366   -1.805856   -0.000304
H        3.168608   -2.738893    0.000002
H        5.924033    0.451246   -0.000389
H        4.532644    2.344671   -0.000231
C        0.541350    2.229178    0.000296
H       -0.323249    2.875324    0.000426
C        1.867160    2.621167   -0.000002
H        2.246448    3.633792   -0.000123
N        0.387133    0.871665    0.000268
Cl       0.593606   -2.151908    0.000286
Pd      -1.435692   -0.339469    0.000055
C       -2.886414    1.151624   -0.000165
C       -2.768301    1.933499   -1.295803
H       -3.820608    0.584836   -0.000459
H       -1.819298    2.464517   -1.403489
H       -3.567759    2.690591   -1.320830
H       -2.901155    1.293358   -2.173434
C       -2.768735    1.932766    1.295998
H       -1.819694    2.463556    1.404442
H       -3.568071    2.689991    1.321131
H       -2.902115    1.292125    2.173186
C       -2.967667   -1.807868    0.689597
C       -2.967550   -1.807421   -0.690704
H       -3.715336   -1.261679    1.257153
H       -2.395707   -2.542319    1.251460
H       -3.715126   -1.260866   -1.258037
H       -2.395441   -2.541469   -1.252941

34
Pd-J-c_148, G=-1184.978154 a.u.
C        3.169481   -1.875169   -0.000923
C        1.950737   -1.233484    0.000784
C        1.831774    0.182900    0.000687
C        3.066219    0.920113   -0.000887
C        4.313504    0.244587   -0.002751
C        4.366708   -1.128419   -0.002851
H        3.203863   -2.959366   -0.000695
C        3.003639    2.334599   -0.000333
H        5.223974    0.836211   -0.004014
H        5.318404   -1.649155   -0.004242
C        1.781265    2.958839    0.001879
C        0.621565    2.163043    0.003025
H        3.927942    2.905368   -0.001494
H        1.686586    4.038929    0.002646
H       -0.343563    2.648063    0.004664
N        0.613657    0.833654    0.002227
Cl       0.513700   -2.252189    0.003725
Pd      -1.335364   -0.341663    0.000347
C       -2.781018    1.159293   -0.001546
C       -2.668722    1.938680   -1.300614
H       -3.719017    0.599709   -0.003357
H       -1.720886    2.468743   -1.425288
H       -3.464588    2.699557   -1.320926
H       -2.813754    1.295770   -2.174324
C       -2.672979    1.937126    1.298843
H       -1.725236    2.466354    1.427785
H       -3.468331    2.698599    1.317069
H       -2.821764    1.293295    2.171241
C       -2.902519   -1.776582    0.687221
C       -2.899970   -1.775716   -0.694092
H       -3.640874   -1.216327    1.253124
H       -2.345569   -2.521687    1.249747
H       -3.636222   -1.214732   -1.262002
H       -2.340843   -2.520052   -1.255470

34
Pd-J-c_149, G=-824.591737 a.u.
C        4.323486   -1.353165    0.000118
C        3.016972   -1.836117   -0.000021
C        1.836210   -1.101418   -0.000127
C        4.790652   -0.030451    0.000199
C        1.623509    0.273936   -0.000122
C        4.052949    1.148456    0.000126
C        2.660492    1.309844   -0.000039
H        5.093078   -2.120683    0.000190
H        2.879454   -2.913579   -0.000065
H        5.870800    0.085336    0.000343
H        4.627055    2.072639    0.000232
C        0.604512    2.202165   -0.000302
H       -0.230948    2.887908   -0.000465
C        1.951051    2.528857   -0.000028
H        2.377297    3.522611    0.000074
N        0.389126    0.853658   -0.000353
F        0.705606   -1.863511   -0.000265
Pd      -1.370898   -0.415152   -0.000020
C       -2.884083    0.999702    0.000184
C       -2.778690    1.785328   -1.292096
H       -3.791720    0.390941    0.000410
H       -1.850400    2.356661   -1.374800
H       -3.609906    2.507091   -1.327793
H       -2.868848    1.143911   -2.173970
C       -2.778052    1.785386    1.292380
H       -1.849480    2.356301    1.374830
H       -3.608904    2.507565    1.328233
H       -2.868298    1.144072    2.174318
C       -2.774035   -1.994674    0.690380
C       -2.774180   -1.994717   -0.690059
H       -3.567739   -1.518346    1.258821
H       -2.135485   -2.674864    1.249772
H       -3.568019   -1.518469   -1.258377
H       -2.135712   -2.674911   -1.249540

34
Pd-J-c_150, G=-824.621787 a.u.
C        2.914458   -2.095264    0.000112
C        1.777579   -1.332776    0.000170
C        1.783980    0.081322    0.000066
C        3.070174    0.712967   -0.000088
C        4.249609   -0.077063   -0.000126
C        4.173668   -1.451372   -0.000048
H        2.832342   -3.176974    0.000179
C        3.104029    2.129321   -0.000197
H        5.212752    0.423931   -0.000240
H        5.075913   -2.053640   -0.000092
C        1.925748    2.837679   -0.000102
C        0.706393    2.132286    0.000062
H        4.063698    2.638380   -0.000292
H        1.911791    3.921882   -0.000150
H       -0.225499    2.683177    0.000171
N        0.612334    0.807624    0.000135
F        0.564604   -1.970005    0.000291
Pd      -1.272282   -0.404037    0.000049
C       -2.772859    1.020411    0.000003
C       -2.667651    1.804046   -1.294906
H       -3.689024    0.424875   -0.000093
H       -1.732020    2.361251   -1.395137
H       -3.484852    2.541674   -1.323555
H       -2.780163    1.162231   -2.173981
C       -2.667728    1.803611    1.295212
H       -1.731961    2.360495    1.395891
H       -3.484694    2.541502    1.323925
H       -2.780669    1.161522    2.174031
C       -2.706673   -1.957669    0.690008
C       -2.706449   -1.957469   -0.690922
H       -3.494028   -1.470270    1.257823
H       -2.074412   -2.644150    1.248561
H       -3.493621   -1.469891   -1.258840
H       -2.074028   -2.643787   -1.249491

36
Pd-J-c_151, G=-780.660575 a.u.
C       -2.707694    2.082811   -0.013339
C       -1.549634    1.176211    0.010372
C       -3.972156    1.585404   -0.019697
C       -1.886730   -0.243285    0.019434
C       -3.246004   -0.740353    0.019127
C       -4.270514    0.156354    0.000988
C       -3.102706   -2.187999    0.031575
H       -3.898164   -2.920235    0.035818
C       -1.761038   -2.425214    0.035038
H       -4.811647    2.273552   -0.042796
H       -5.310938   -0.157418   -0.001404
H       -1.243756   -3.375193    0.042674
N       -1.014571   -1.221530    0.027521
H       -2.556347    3.154193   -0.040517
C        0.105846    2.906811   -0.007047
H        1.070591    3.015580    0.485799
H        0.221970    3.235309   -1.047862
H       -0.612922    3.561391    0.492107
N       -0.287132    1.502049    0.012613
Pd       1.084488   -0.354866   -0.002916
C        2.953629    0.545338   -0.002531
C        3.150788    1.215145    1.350141
H        3.662034   -0.283088   -0.095847
H        2.417168    2.000327    1.558795
H        4.142657    1.692204    1.378823
H        3.114180    0.495248    2.174494
C        3.088393    1.445216   -1.221961
H        2.408743    2.300790   -1.205780
H        4.111106    1.851307   -1.257701
H        2.927902    0.897071   -2.156518
C        2.014015   -2.228256   -0.792705
C        2.058207   -2.276461    0.585614
H        2.885526   -1.946002   -1.375860
H        1.200667   -2.689160   -1.346396
H        2.967232   -2.035755    1.128775
H        1.283077   -2.780245    1.156514

38
Pd-J-c_152, G=-819.586378 a.u.
C        4.215024    1.108500    0.000346
C        2.940035    1.622121    0.000583
C        1.653990    0.963959    0.000222
C        4.699440   -0.227531   -0.000287
C        1.546467   -0.477223    0.000169
C        3.955149   -1.381144   -0.000556
C        2.545931   -1.502699   -0.000266
H        4.999226    1.865124    0.000689
H        5.781257   -0.336696   -0.000507
H        4.504429   -2.321827   -0.000967
C        0.487130   -2.410684    0.000106
H       -0.361434   -3.078813    0.000322
C        1.826506   -2.733680   -0.000255
H        2.258658   -3.726123   -0.000448
N        0.310100   -1.050664    0.000310
N        0.507356    1.634309   -0.000049
C        0.522726    3.085382   -0.000049
H        1.019583    3.504940    0.888624
H        1.021053    3.504931   -0.887894
H       -0.503827    3.461229   -0.000926
H        2.895609    2.705520    0.001086
Pd      -1.276461    0.318895    0.000039
C       -2.828797   -1.077178    0.000184
C       -2.806956   -1.905795    1.283139
H       -3.751489   -0.482432    0.000154
H       -1.884843   -2.483016    1.397670
H       -3.645963   -2.621366    1.291924
H       -2.907672   -1.273182    2.172935
C       -2.807079   -1.906067   -1.282605
H       -1.884979   -2.483310   -1.397116
H       -3.646088   -2.621637   -1.291151
H       -2.907889   -1.273639   -2.172522
C       -2.709080    1.848077   -0.691551
C       -2.709292    1.848521    0.690337
H       -3.483953    1.335713   -1.253407
H       -2.104524    2.552631   -1.255188
H       -3.484339    1.336492    1.252262
H       -2.104940    2.553433    1.253733

38
Pd-J-c_153, G=-819.599400 a.u.
C       -2.888728   -1.870389    0.000247
C       -1.654111   -1.179205   -0.000001
C       -1.732312    0.268878   -0.000079
C       -2.999991    0.939895   -0.000004
C       -4.198441    0.187738    0.000218
C       -4.116404   -1.193005    0.000357
H       -2.892487   -2.953755    0.000355
C       -2.984413    2.355613   -0.000161
H       -5.154404    0.702478    0.000300
H       -5.031299   -1.781840    0.000536
C       -1.788339    3.037365   -0.000407
C       -0.589663    2.303982   -0.000462
H       -3.930482    2.891926   -0.000087
H       -1.749857    4.122007   -0.000549
H        0.362114    2.815878   -0.000684
N       -0.557411    0.973776   -0.000275
N       -0.431214   -1.743236   -0.000263
C       -0.380172   -3.187563   -0.000364
H       -0.868015   -3.629579   -0.886701
H        0.658297   -3.532336   -0.000848
H       -0.867243   -3.629725    0.886335
Pd       1.188292   -0.324766    0.000045
C        2.703329    1.135360    0.000356
C        2.682173    1.961425    1.287214
H        3.642423    0.567671    0.000740
H        1.749477    2.515439    1.434711
H        3.498440    2.702900    1.285561
H        2.820038    1.326382    2.170349
C        2.683041    1.961267   -1.286614
H        1.750349    2.515096   -1.434872
H        3.499169    2.702889   -1.284412
H        2.821678    1.326151   -2.169572
C        2.698698   -1.768559   -0.691832
C        2.698541   -1.768904    0.691685
H        3.447613   -1.217692   -1.252301
H        2.128373   -2.501533   -1.253754
H        3.447371   -1.218214    1.252456
H        2.128163   -2.502104    1.253237

42
Pd-J-c_154, G=-859.250701 a.u.
C        4.246832   -0.913480   -0.459206
C        2.983277   -1.463906   -0.236122
C        1.755105   -0.841929    0.031374
C        4.673626    0.418938   -0.432479
C        1.542322    0.544174    0.100386
C        3.909116    1.552856   -0.184956
C        2.532264    1.630539    0.049063
H        5.027947   -1.644158   -0.655980
H        2.963828   -2.547596   -0.263467
H        5.732090    0.582571   -0.614959
H        4.437722    2.503912   -0.188227
N        0.302609    1.083686    0.282592
C        0.467551    2.435339    0.375191
H       -0.384853    3.081733    0.526057
N        0.588451   -1.666223    0.315378
C        0.527996   -2.934418   -0.442078
H        0.670406   -2.737366   -1.506994
H        1.269382   -3.671427   -0.106223
H       -0.458490   -3.378616   -0.290954
C        0.523269   -1.941069    1.780860
H        0.519698   -1.000006    2.332932
H       -0.399535   -2.483315    1.999605
H        1.378308   -2.549859    2.106040
C        1.792423    2.815052    0.249298
H        2.185217    3.822117    0.280635
Pd      -1.357279   -0.235944   -0.040690
C       -2.866010    1.195455   -0.168177
C       -2.589126    2.123272   -1.340876
H       -3.770796    0.617311   -0.376768
H       -1.662244    2.692707   -1.232703
H       -3.410338    2.851963   -1.423981
H       -2.541262    1.579425   -2.290086
C       -3.007787    1.859517    1.193524
H       -2.111932    2.402209    1.507742
H       -3.831046    2.589623    1.153774
H       -3.254970    1.136351    1.977830
C       -2.924551   -1.805883    0.157728
C       -2.670063   -1.620714   -1.185651
H       -3.780115   -1.345627    0.642583
H       -2.455670   -2.615596    0.711014
H       -3.315238   -1.005048   -1.804627
H       -1.988180   -2.272601   -1.724559

42
Pd-J-c_155, G=-859.284856 a.u.
C        2.914056   -1.704603   -0.319966
C        1.734472   -1.056633   -0.004835
C        1.716265    0.368704    0.050492
C        2.941841    1.085659   -0.131857
C        4.129788    0.380474   -0.454411
C        4.107960   -0.988297   -0.567095
H        2.945450   -2.787102   -0.366975
C        2.921237    2.493898    0.018864
H        5.047512    0.939845   -0.609702
H        5.010731   -1.534923   -0.819918
C        1.741382    3.127066    0.329288
C        0.568206    2.355564    0.430979
H        3.842990    3.055204   -0.106505
H        1.687292    4.200621    0.471907
H       -0.375582    2.845212    0.630213
N        0.532413    1.036921    0.279652
N        0.518024   -1.771177    0.349323
C        0.374599   -3.063857   -0.354337
H        1.114085   -3.804036   -0.022487
H       -0.614314   -3.475882   -0.141080
H        0.479269   -2.911649   -1.430732
C        0.485692   -1.998381    1.823847
H       -0.461714   -2.470790    2.095609
H        1.312493   -2.650514    2.136507
H        0.567682   -1.043877    2.346767
Pd      -1.253446   -0.233926   -0.029037
C       -2.716012    1.247661   -0.216351
C       -2.371735    2.183880   -1.366122
H       -3.625543    0.700740   -0.479269
H       -1.445053    2.743981   -1.217040
H       -3.178987    2.923463   -1.481597
H       -2.288465    1.645595   -2.316209
C       -2.923226    1.892020    1.148098
H       -2.031263    2.382592    1.549604
H       -3.701873    2.666335    1.068906
H       -3.264429    1.165367    1.892927
C       -2.908401   -1.715247    0.139988
C       -2.603986   -1.567627   -1.198035
H       -3.754517   -1.203989    0.588731
H       -2.497695   -2.536037    0.721697
H       -3.196759   -0.930159   -1.846473
H       -1.938687   -2.261314   -1.703271

32
Pd-J-c_156, G=-761.254805 a.u.
C        2.559115   -2.218592   -0.000538
C        1.459537   -1.235733   -0.000249
C        3.845869   -1.788641   -0.000548
C        1.868388    0.164553   -0.000021
C        3.244216    0.587643    0.000001
C        4.217549   -0.364612   -0.000211
C        3.166696    2.045946    0.000541
H        3.994324    2.742268    0.000721
C        1.834449    2.346782    0.000685
H        4.654470   -2.513335   -0.000763
H        5.274113   -0.109940   -0.000120
H        1.362224    3.319509    0.001031
N        1.034508    1.181573    0.000381
H        2.298831   -3.271610   -0.000750
O        0.255300   -1.553653   -0.000148
Pd      -1.144914    0.269972    0.000188
C       -2.820436   -0.926986    0.000361
C       -2.736477   -1.731738    1.285067
H       -3.692520   -0.266852    0.000350
H       -1.832704   -2.347985    1.327466
H       -3.598000   -2.416228    1.331264
H       -2.780028   -1.100468    2.178843
C       -2.737079   -1.732620   -1.283815
H       -1.833326   -2.348891   -1.326196
H       -3.598652   -2.417096   -1.329160
H       -2.780972   -1.101937   -2.177982
C       -2.327001    2.015915   -0.692547
C       -2.326945    2.017024    0.689784
H       -3.176046    1.637987   -1.255012
H       -1.610501    2.609132   -1.254654
H       -3.175988    1.640070    1.252913
H       -1.610450    2.611216    1.250867

34
Pd-J-c_157, G=-800.204095 a.u.
C        4.133059   -1.421956    0.000221
C        2.830195   -1.860099    0.000591
C        1.598082   -1.115901    0.000383
C        4.681228   -0.109997   -0.000418
C        1.561926    0.318247    0.000106
C        4.008511    1.089435   -0.000667
C        2.609591    1.298686   -0.000360
H        4.877791   -2.216872    0.000432
H        2.667794   -2.935286    0.001059
H        5.767463   -0.058578   -0.000725
H        4.617327    1.992550   -0.001163
C        0.587379    2.289166   -0.000082
H       -0.230980    2.996307    0.000061
C        1.945279    2.555664   -0.000609
H        2.416459    3.530173   -0.001034
O        0.495745   -1.767529    0.000687
N        0.346278    0.945539    0.000280
Pd      -1.254165   -0.422081    0.000544
C       -2.827703    0.919234    0.000176
C       -2.804526    1.749188   -1.280220
H       -3.733460    0.299173    0.000187
H       -1.893195    2.348461   -1.371337
H       -3.659243    2.445116   -1.298690
H       -2.875541    1.119035   -2.174067
C       -2.804530    1.749435    1.280392
H       -1.893166    2.348693    1.371364
H       -3.659213    2.445406    1.298699
H       -2.875583    1.119472    2.174371
C       -2.567660   -2.054579    0.688736
C       -2.566308   -2.053515   -0.692253
H       -3.387524   -1.620073    1.253479
H       -1.880916   -2.689177    1.241966
H       -3.385040   -1.618064   -1.257918
H       -1.878430   -2.687194   -1.245125

34
Pd-J-c_158, G=-800.218447 a.u.
C        2.749105   -2.119008   -0.000320
C        1.568855   -1.355505   -0.000144
C        1.727883    0.081766    0.000085
C        3.029638    0.683052    0.000170
C        4.178095   -0.141738    0.000024
C        4.017448   -1.517244   -0.000223
H        2.650326   -3.200341   -0.000538
C        3.087247    2.098888    0.000355
H        5.164039    0.313504    0.000099
H        4.897498   -2.156503   -0.000354
C        1.927268    2.840340    0.000413
C        0.687713    2.170873    0.000329
H        4.058628    2.588013    0.000411
H        1.945753    3.925423    0.000523
H       -0.237660    2.733210    0.000394
N        0.585008    0.847734    0.000186
O        0.381888   -1.888789   -0.000224
Pd      -1.175414   -0.424289   -0.000188
C       -2.707694    0.982772   -0.000375
C       -2.676779    1.810897   -1.283580
H       -3.633685    0.393471   -0.000534
H       -1.748218    2.379886   -1.402266
H       -3.503529    2.539984   -1.293239
H       -2.786764    1.179591   -2.172844
C       -2.677419    1.811080    1.282729
H       -1.748857    2.379952    1.401942
H       -3.504073    2.540283    1.291778
H       -2.788039    1.179904    2.172007
C       -2.565573   -1.987472    0.691669
C       -2.565838   -1.988208   -0.689833
H       -3.364660   -1.516491    1.256865
H       -1.897988   -2.645101    1.240662
H       -3.365170   -1.517868   -1.255219
H       -1.898434   -2.646412   -1.238356

38
Pd-J-c_159, G=-839.847190 a.u.
C        4.342291   -1.022587   -0.000768
C        3.062711   -1.573619   -0.000612
C        1.811976   -0.936592   -0.000044
C        4.764291    0.312993   -0.000350
C        1.579379    0.453926    0.000041
C        3.969499    1.449671    0.000112
C        2.570778    1.529068    0.000192
H        5.142944   -1.758431   -0.001259
H        5.838750    0.472177   -0.000437
H        4.489483    2.405400    0.000388
O        0.664285   -1.677888    0.000165
N        0.328500    0.996347    0.000168
C        0.488630    2.354464    0.000423
H       -0.371698    3.007169    0.000523
C        1.818408    2.725659    0.000528
H        2.213702    3.732125    0.000755
C        0.717481   -3.116932    0.001419
H        1.217875   -3.484741    0.901526
H       -0.320418   -3.445843    0.002501
H        1.216503   -3.486393   -0.898780
H        3.045820   -2.656269   -0.001038
Pd      -1.378568   -0.303482    0.000099
C       -2.901793    1.105469   -0.000300
C       -2.820476    1.897473   -1.293351
H       -3.810208    0.497303   -0.000700
H       -1.897371    2.473974   -1.391748
H       -3.656723    2.613518   -1.319094
H       -2.916307    1.255211   -2.174383
C       -2.821213    1.897065    1.293044
H       -1.898002    2.473264    1.392266
H       -3.657251    2.613371    1.318417
H       -2.917859    1.254574    2.173820
C       -2.817391   -1.850925    0.689458
C       -2.816558   -1.850888   -0.690908
H       -3.597449   -1.351105    1.255890
H       -2.207599   -2.550493    1.256450
H       -3.595927   -1.351028   -1.258256
H       -2.206017   -2.550383   -1.257181

38
Pd-J-c_160, G=-839.830965 a.u.
C        4.386367   -0.487572    0.025694
C        3.064093   -1.023666    0.003637
C        1.836569   -0.359837   -0.013027
C        4.721026    0.833756    0.031895
C        1.426259    1.025606   -0.017013
C        3.831903    1.952701    0.017981
C        2.465133    2.042613   -0.003254
H        5.191216   -1.217686    0.037674
H        5.779599    1.076730    0.049067
H        4.337280    2.916054    0.026701
O        0.836448   -1.297592   -0.033810
N        0.135331    1.328435   -0.034878
H        2.095870    3.059142   -0.007173
C       -0.221425    2.747696   -0.060212
H       -1.300558    2.849396   -0.098107
H        0.128931    3.273205    0.837947
H        0.187632    3.254534   -0.943818
C        1.413029   -2.545069   -0.029956
C        2.757964   -2.433193   -0.007451
H        3.475165   -3.241916   -0.000209
H        0.729801   -3.379860   -0.046561
Pd      -1.337583   -0.314449   -0.003537
C       -3.161043    0.679122    0.035705
C       -3.337252    1.427742   -1.274358
H       -3.885138   -0.138424    0.077712
H       -2.591609    2.208295   -1.442600
H       -4.321824    1.920945   -1.265299
H       -3.321631    0.750863   -2.134279
C       -3.251621    1.484340    1.320541
H       -2.504332    2.277024    1.399623
H       -4.239855    1.968763    1.359554
H       -3.168738    0.846339    2.206000
C       -2.359799   -2.153811    0.717473
C       -2.397025   -2.155470   -0.663379
H       -3.219435   -1.851748    1.308036
H       -1.585936   -2.688651    1.262825
H       -3.287463   -1.854223   -1.206843
H       -1.654139   -2.692171   -1.248594

38
Pd-J-c_161, G=-839.877535 a.u.
C        3.001611   -1.815838    0.000201
C        1.794241   -1.145978    0.000250
C        1.757421    0.281687    0.000001
C        3.005126    0.985038   -0.000281
C        4.230372    0.270044   -0.000314
C        4.222302   -1.102532   -0.000087
H        3.033943   -2.897922    0.000375
C        2.970244    2.400548   -0.000526
H        5.163148    0.825153   -0.000538
H        5.153719   -1.659294   -0.000119
C        1.760900    3.052691   -0.000458
C        0.581521    2.286312   -0.000160
H        3.905565    2.953134   -0.000734
H        1.693044    4.134894   -0.000637
H       -0.375689    2.788673   -0.000050
N        0.555853    0.957822    0.000029
C        0.568122   -3.220757    0.000691
H        1.059798   -3.605443    0.899317
H       -0.478459   -3.520810    0.000715
H        1.059810   -3.605704   -0.897817
O        0.574804   -1.784017    0.000489
Pd      -1.271417   -0.300124    0.000365
C       -2.776384    1.130917    0.000407
C       -2.701386    1.919601   -1.297069
H       -3.695040    0.539111    0.000440
H       -1.772623    2.482213   -1.422388
H       -3.524060    2.651185   -1.312447
H       -2.825010    1.274576   -2.172684
C       -2.700887    1.919099    1.298162
H       -1.772042    2.481613    1.423327
H       -3.523506    2.650737    1.314152
H       -2.824243    1.273739    2.173571
C       -2.764033   -1.799001    0.688554
C       -2.762859   -1.798044   -0.692276
H       -3.529564   -1.276224    1.253929
H       -2.172857   -2.513321    1.256088
H       -3.527389   -1.274403   -1.258212
H       -2.170643   -2.511522   -1.259789

36
Pd-J-c_162, G=-1067.277706 a.u.
C        2.959023    1.921042    0.004670
C        1.763856    1.107769   -0.005051
C        4.195058    1.333710    0.008559
C        1.957586   -0.324137   -0.008984
C        3.273769   -0.924096   -0.007210
C        4.369771   -0.101094    0.002162
C        3.027260   -2.349481   -0.011415
H        3.764910   -3.139835   -0.010847
C        1.666164   -2.488435   -0.013712
H        5.082936    1.957991    0.015759
H        5.379632   -0.503005    0.004586
H        1.090281   -3.404795   -0.016464
N        1.006345   -1.248541   -0.011333
H        2.873937    3.002271    0.011072
C       -0.038768    3.418570    0.025354
H        0.728146    3.901225   -0.587338
H       -1.024280    3.698048   -0.356175
H        0.045592    3.778729    1.057580
P        0.125875    1.586921   -0.019942
Pd      -1.139173   -0.426309   -0.000202
C       -3.042806    0.432040   -0.001202
C       -3.263707    1.181505   -1.307217
H       -3.701437   -0.441408    0.032303
H       -2.658373    2.091856   -1.377684
H       -4.318841    1.488746   -1.374773
H       -3.051669    0.564054   -2.186726
C       -3.241141    1.261605    1.259372
H       -2.645282    2.180852    1.255864
H       -4.297910    1.561732    1.332836
H       -3.001616    0.703403    2.170837
C       -2.017675   -2.449169    0.730037
C       -2.036077   -2.473272   -0.637803
H       -2.905132   -2.197520    1.303778
H       -1.176339   -2.845020    1.292344
H       -2.938662   -2.241172   -1.195955
H       -1.210365   -2.889290   -1.208600

42
Pd-J-c_163, G=-1145.884879 a.u.
C       -4.450795   -0.550283   -0.000262
C       -3.206530   -1.182988   -0.000325
C       -1.910271   -0.644759   -0.000119
C       -4.760210    0.814919    0.000066
C       -1.572193    0.712913    0.000149
C       -3.881897    1.892674    0.000387
C       -2.482950    1.877649    0.000428
H       -5.306835   -1.221265   -0.000478
H       -3.264737   -2.268649   -0.000562
H       -5.818489    1.061776    0.000082
H       -4.335262    2.881938    0.000630
N       -0.277821    1.170153    0.000320
C       -0.345178    2.531006    0.000677
H        0.556497    3.122865    0.000890
C       -0.779134   -2.906670    1.450370
H       -0.723766   -2.324238    2.374679
H       -1.753762   -3.402179    1.396821
H       -0.002760   -3.678591    1.484409
C       -0.778638   -2.906050   -1.451194
H       -0.722865   -2.323238   -2.375238
H       -0.002303   -3.678009   -1.485259
H       -1.753317   -3.401523   -1.398235
C       -1.646781    3.007309    0.000769
H       -1.957250    4.043239    0.001058
P       -0.458300   -1.803233   -0.000123
Pd       1.445486   -0.173551   -0.000088
C        2.939453    1.322399   -0.000890
C        2.880009    2.122615    1.294478
H        3.871603    0.749222   -0.001458
H        1.944149    2.669869    1.435959
H        3.691551    2.867081    1.303775
H        3.020628    1.481566    2.171740
C        2.878289    2.122227   -1.296426
H        1.942443    2.669828   -1.436614
H        3.690129    2.866351   -1.307199
H        3.017329    1.480842   -2.173698
C        3.035403   -1.606140   -0.687667
C        3.035339   -1.604683    0.690579
H        3.749071   -1.016153   -1.254000
H        2.506324   -2.371029   -1.248459
H        3.748940   -1.013487    1.255731
H        2.506097   -2.368306    1.252950

42
Pd-J-c_164, G=-1145.920117 a.u.
C       -3.234925   -1.346195    0.005233
C       -1.952565   -0.820062    0.001537
C       -1.770823    0.594550   -0.000427
C       -2.936660    1.431170    0.000647
C       -4.228423    0.844899    0.004777
C       -4.379685   -0.521744    0.007203
H       -3.374696   -2.423925    0.006539
C       -2.769809    2.837297   -0.002806
H       -5.095459    1.499409    0.005789
H       -5.368336   -0.969290    0.010308
C       -1.502447    3.362669   -0.007296
C       -0.406420    2.478542   -0.007357
H       -3.647094    3.478324   -0.002038
H       -1.321916    4.431874   -0.010432
H        0.591923    2.887495   -0.010440
N       -0.502260    1.154022   -0.003652
C       -0.705554   -3.008327   -1.455072
H       -0.677709   -2.423523   -2.379048
H        0.106839   -3.742371   -1.485183
H       -1.656208   -3.549053   -1.404962
P       -0.468521   -1.888128   -0.002572
C       -0.702864   -3.016996    1.443563
H       -1.653150   -3.558196    1.391809
H        0.109973   -3.750764    1.467986
H       -0.673917   -2.437748    2.370998
Pd       1.343098   -0.185330    0.000466
C        2.843676    1.319866    0.005385
C        2.792762    2.117369    1.304355
H        3.774185    0.745058    0.010468
H        1.861335    2.668307    1.463278
H        3.604604    2.861508    1.310484
H        2.941596    1.471463    2.176725
C        2.805473    2.115124   -1.295372
H        1.874995    2.664441   -1.465217
H        3.616233    2.860449   -1.294172
H        2.964311    1.468023   -2.165077
C        2.957523   -1.585595   -0.688677
C        2.954271   -1.588808    0.690998
H        3.665220   -0.984780   -1.250955
H        2.441846   -2.356841   -1.252837
H        3.659299   -0.990696    1.259488
H        2.436098   -2.362780    1.249071

32
Pd-J-c_165, G=-1084.231747 a.u.
C       -2.850936   -2.093106    0.011798
C       -1.675812   -1.227358    0.004475
C       -4.103232   -1.555741    0.011680
C       -1.931170    0.181700   -0.003769
C       -3.259250    0.732675   -0.002974
C       -4.330437   -0.116226    0.003836
C       -3.057307    2.172627   -0.012551
H       -3.820584    2.939167   -0.015159
C       -1.696459    2.356127   -0.018482
H       -4.969582   -2.209450    0.017484
H       -5.353360    0.251002    0.003029
H       -1.148101    3.288444   -0.026607
N       -1.009039    1.141605   -0.013719
H       -2.700725   -3.167355    0.017886
S       -0.115523   -1.833453    0.008796
Pd       1.135452    0.292626   -0.007629
C        2.974722   -0.683070   -0.007129
C        3.098040   -1.477714   -1.298551
H        3.700567    0.135669   -0.003070
H        2.411199   -2.329749   -1.339389
H        4.119035   -1.884292   -1.368785
H        2.936761   -0.860561   -2.189037
C        3.108642   -1.499232    1.269495
H        2.424263   -2.353591    1.300272
H        4.131097   -1.903926    1.326371
H        2.950478   -0.897724    2.171018
C        2.131980    2.221240    0.726770
C        2.139164    2.249434   -0.644677
H        3.006401    1.910778    1.291259
H        1.335847    2.690190    1.298746
H        3.020065    1.963362   -1.212155
H        1.349844    2.743112   -1.205155

34
Pd-J-c_166, G=-1123.174173 a.u.
C       -4.367755   -1.144966   -0.000159
C       -3.096781   -1.684721    0.001287
C       -1.814234   -1.061588    0.001490
C       -4.798020    0.201501   -0.001816
C       -1.620113    0.345205    0.000174
C       -4.011630    1.332518   -0.002376
C       -2.604336    1.413051   -0.001465
H       -5.170834   -1.880215    0.000038
H       -3.052534   -2.770633    0.002410
H       -5.874472    0.355494   -0.002760
H       -4.531046    2.289656   -0.003754
C       -0.525294    2.252572   -0.000703
H        0.334030    2.905485   -0.000471
C       -1.858857    2.616324   -0.002259
H       -2.260614    3.621159   -0.003539
N       -0.366901    0.897303    0.000361
S       -0.442180   -2.113557    0.003252
Pd       1.340559   -0.371727    0.001322
C        2.814782    1.131480    0.001806
C        2.758397    1.952294    1.287939
H        3.760191    0.574677    0.002378
H        1.811600    2.485427    1.416595
H        3.560506    2.709226    1.296374
H        2.896499    1.320282    2.172958
C        2.760667    1.953704   -1.283485
H        1.813779    2.486284   -1.413672
H        3.562235    2.711223   -1.289357
H        2.901079    1.322818   -2.168943
C        2.876913   -1.808700   -0.698407
C        2.879975   -1.814659    0.682917
H        3.609594   -1.237695   -1.260749
H        2.317036   -2.551252   -1.259059
H        3.615213   -1.248549    1.246882
H        2.322911   -2.562245    1.239655

34
Pd-J-c_167, G=-1123.194666 a.u.
C       -3.088484   -1.894360   -0.000241
C       -1.839555   -1.271659   -0.000021
C       -1.807922    0.161512    0.000017
C       -3.042490    0.898539    0.000003
C       -4.280718    0.211785   -0.000186
C       -4.291721   -1.166822   -0.000331
H       -3.120213   -2.979661   -0.000316
C       -2.979572    2.312060    0.000196
H       -5.202734    0.786182   -0.000205
H       -5.236026   -1.704912   -0.000500
C       -1.759186    2.942376    0.000335
C       -0.594012    2.153094    0.000245
H       -3.905853    2.881651    0.000223
H       -1.670065    4.023686    0.000495
H        0.373201    2.632547    0.000262
N       -0.596705    0.825606    0.000083
S       -0.373160   -2.224122    0.000268
Pd       1.246829   -0.386752    0.000165
C        2.708070    1.156967   -0.000353
C        2.670099    1.978653    1.288082
H        3.657058    0.607264   -0.000684
H        1.727805    2.515246    1.442722
H        3.469757    2.738282    1.287380
H        2.823688    1.343978    2.168694
C        2.669249    1.978580   -1.288820
H        1.726901    2.515252   -1.442841
H        3.468968    2.738146   -1.288724
H        2.822174    1.343830   -2.169491
C        2.831880   -1.766819   -0.691882
C        2.832328   -1.766681    0.691519
H        3.544253   -1.171461   -1.254885
H        2.300392   -2.532556   -1.248190
H        3.545062   -1.171210    1.253931
H        2.301206   -2.532325    1.248309

38
Pd-J-c_168, G=-1162.827690 a.u.
C       -4.427981   -0.849432   -0.317932
C       -3.160609   -1.432503   -0.325776
C       -1.895075   -0.844279   -0.178184
C       -4.795744    0.492819   -0.171453
C       -1.600529    0.514337   -0.015691
C       -3.963720    1.593100    0.002230
C       -2.566943    1.629699    0.070138
H       -5.250782   -1.547148   -0.454378
H       -3.152983   -2.508085   -0.480482
H       -5.862069    0.699505   -0.200403
H       -4.457044    2.558259    0.097499
C       -0.465385    2.366320    0.269435
H        0.408053    2.987873    0.393497
C       -1.784922    2.784774    0.255481
H       -2.145794    3.798031    0.367486
N       -0.335100    1.017776    0.107750
S       -0.501855   -1.992842   -0.253654
C       -0.684380   -2.854932    1.362324
H        0.112654   -3.601382    1.404240
H       -0.581419   -2.150979    2.189709
H       -1.648940   -3.364459    1.405538
Pd       1.422520   -0.247768   -0.077157
C        2.887982    1.242673    0.025409
C        2.859920    1.867603    1.412256
H        3.822268    0.685992   -0.089153
H        1.919299    2.371839    1.649729
H        3.657216    2.623902    1.482496
H        3.047875    1.126196    2.195947
C        2.739338    2.191953   -1.154101
H        1.796510    2.744603   -1.158604
H        3.550183    2.936164   -1.119416
H        2.822972    1.667128   -2.111464
C        2.934451   -1.576819   -1.059656
C        3.026712   -1.763760    0.303465
H        3.623782   -0.927033   -1.590005
H        2.343900   -2.245797   -1.679842
H        3.794184   -1.272207    0.893512
H        2.520910   -2.593373    0.789856

38
Pd-J-c_169, G=-1162.861560 a.u.
C       -3.071400   -1.668121   -0.542424
C       -1.864498   -1.086448   -0.197783
C       -1.768994    0.323772   -0.005857
C       -2.975219    1.093647   -0.099962
C       -4.196406    0.460712   -0.452254
C       -4.243715   -0.893194   -0.684736
H       -3.116577   -2.741823   -0.697492
C       -2.913877    2.480972    0.177571
H       -5.092569    1.069376   -0.531637
H       -5.175517   -1.375618   -0.961080
C       -1.713151    3.046693    0.531267
C       -0.565576    2.231998    0.551718
H       -3.820484    3.076599    0.116432
H       -1.623195    4.099875    0.773001
H        0.390268    2.674177    0.795334
N       -0.561701    0.932289    0.275350
S       -0.440908   -2.145465    0.042806
C       -0.594877   -2.544143    1.834327
H       -1.521935   -3.095805    2.002242
H        0.255683   -3.181368    2.089460
H       -0.572996   -1.635383    2.438170
Pd       1.318549   -0.268730   -0.073802
C        2.730811    1.279718   -0.181948
C        2.946879    1.840193    1.216925
H        3.645084    0.767828   -0.493616
H        2.051927    2.280396    1.667726
H        3.702592    2.639861    1.173557
H        3.322498    1.077237    1.906731
C        2.344154    2.273089   -1.267735
H        1.413823    2.810354   -1.067217
H        3.137958    3.030730   -1.358614
H        2.248116    1.788186   -2.244936
C        2.720946   -1.523898   -1.288894
C        3.034713   -1.702511    0.042952
H        3.288242   -0.845630   -1.918802
H        2.069059   -2.221075   -1.807950
H        3.863820   -1.175809    0.505509
H        2.648619   -2.553994    0.596703

32
Pd-J-c_170, G=-1146.474488 a.u.
C        3.436264   -1.393532    0.000193
C        2.107912   -1.004908    0.000104
C        1.733080    0.339380   -0.000073
C        2.760625    1.338923   -0.000187
C        4.111829    0.951361   -0.000091
C        4.437540   -0.399481    0.000099
H        4.897171    1.703096   -0.000187
H        5.479094   -0.708351    0.000180
C        0.721241    2.282796   -0.000405
H       -0.103406    2.980929   -0.000578
N        0.484552    0.922689   -0.000172
C        2.064850    2.587035   -0.000417
H        2.499776    3.577953   -0.000591
H        3.698941   -2.446041    0.000333
Cl       0.815144   -2.236014    0.000179
Pd      -1.174530   -0.342219    0.000008
C       -2.621290    1.140562    0.000439
C       -2.536386    1.942889   -1.289615
H       -3.553135    0.565044    0.000820
H       -1.583207    2.463195   -1.404704
H       -3.335140    2.702374   -1.297050
H       -2.679186    1.306785   -2.169494
C       -2.535474    1.942818    1.290517
H       -1.582396    2.463467    1.404815
H       -3.334524    2.701987    1.298743
H       -2.677273    1.306556    2.170444
C       -2.667424   -1.831860    0.690472
C       -2.667535   -1.831231   -0.691497
H       -3.425070   -1.298375    1.256897
H       -2.084217   -2.557766    1.250765
H       -3.425277   -1.297237   -1.257310
H       -2.084434   -2.556640   -1.252549

32
Pd-J-c_171, G=-786.111604 a.u.
C        3.241263   -1.659248   -0.000099
C        1.963141   -1.147714    0.000455
C        1.713274    0.220288    0.000529
C        2.808775    1.134104   -0.000163
C        4.123873    0.625533   -0.000734
C        4.325934   -0.749169   -0.000716
H        4.975473    1.301121   -0.001213
H        5.337041   -1.146522   -0.001163
C        0.835353    2.225496    0.000389
H        0.058632    2.979046    0.000745
N        0.507330    0.887108    0.000860
C        2.201222    2.430127   -0.000156
H        2.704326    3.388307   -0.000556
H        3.400632   -2.732407   -0.000134
F        0.858245   -1.992389    0.000829
Pd      -1.104788   -0.408758    0.000463
C       -2.593136    1.015999   -0.000390
C       -2.512326    1.823759   -1.286112
H       -3.507833    0.412965   -0.000530
H       -1.574123    2.376885   -1.372596
H       -3.337134    2.554592   -1.305325
H       -2.613822    1.189042   -2.172414
C       -2.512929    1.824025    1.285221
H       -1.574701    2.377046    1.372092
H       -3.337652    2.554979    1.303867
H       -2.614997    1.189481    2.171582
C       -2.477375   -1.998008    0.690078
C       -2.476401   -1.997383   -0.692336
H       -3.278895   -1.533471    1.257284
H       -1.830429   -2.671034    1.247689
H       -3.277127   -1.532361   -1.260264
H       -1.828685   -2.669913   -1.249649

40
Pd-J-c_172, G=-820.756837 a.u.
C       -2.729589   -1.927210   -0.157921
C       -1.641618   -1.072589   -0.010937
C       -1.873587    0.301671    0.005570
C       -3.180754    0.863248   -0.120648
C       -4.267537   -0.018474   -0.275822
C       -4.030913   -1.389402   -0.296257
H       -2.602578   -3.005813   -0.164745
H       -5.281743    0.359586   -0.382943
H       -4.864929   -2.075580   -0.419213
C       -1.609237    2.462406    0.098202
H       -1.079322    3.405707    0.186437
C       -0.117227   -1.987875    1.614238
H        0.919652   -2.255328    1.825085
H       -0.430048   -1.186495    2.285932
H       -0.759291   -2.863049    1.783540
N       -0.923049    1.272851    0.137555
N       -0.246069   -1.512484    0.207895
C        0.122321   -2.598055   -0.727251
H        1.164466   -2.878812   -0.569804
H       -0.500539   -3.488475   -0.571653
H       -0.009937   -2.249081   -1.753246
C       -2.975529    2.276846   -0.053891
H       -3.726695    3.054349   -0.108993
Pd       1.044263    0.430959    0.039756
C        2.964534   -0.395042   -0.197502
C        3.138914   -0.865058   -1.642202
H        3.639723    0.454587   -0.035055
H        2.465001   -1.688404   -1.901830
H        4.165748   -1.230106   -1.810174
H        2.960424   -0.056565   -2.360832
C        3.332722   -1.463171    0.828828
H        2.764866   -2.391297    0.700503
H        4.396005   -1.736140    0.730320
H        3.182270   -1.115375    1.857901
C        1.951479    2.281083    0.818313
C        1.894546    2.371305   -0.561970
H        2.873962    2.016252    1.326497
H        1.163042    2.698697    1.436949
H        2.772956    2.180769   -1.171137
H        1.063557    2.865813   -1.054945

34
Pd-J-c_173, G=-800.204096 a.u.
C        4.133055   -1.421957    0.000236
C        2.830189   -1.860098    0.000642
C        1.598080   -1.115894    0.000433
C        4.681226   -0.110000   -0.000452
C        1.561925    0.318252    0.000107
C        4.008514    1.089434   -0.000724
C        2.609593    1.298689   -0.000402
H        4.877786   -2.216875    0.000458
H        2.667787   -2.935284    0.001147
H        5.767462   -0.058584   -0.000777
H        4.617332    1.992547   -0.001255
C        0.587385    2.289176   -0.000129
H       -0.230971    2.996320    0.000004
C        1.945286    2.555669   -0.000672
H        2.416471    3.530175   -0.001126
O        0.495740   -1.767520    0.000785
N        0.346279    0.945550    0.000276
Pd      -1.254170   -0.422073    0.000602
C       -2.827718    0.919225    0.000208
C       -2.804565    1.749172   -1.280191
H       -3.733467    0.299150    0.000234
H       -1.893242    2.348453   -1.371325
H       -3.659288    2.445092   -1.298655
H       -2.875587    1.119013   -2.174035
C       -2.804531    1.749434    1.280419
H       -1.893174    2.348708    1.371365
H       -3.659224    2.445391    1.298742
H       -2.875555    1.119475    2.174403
C       -2.567683   -2.054673    0.688537
C       -2.566199   -2.053480   -0.692452
H       -3.387620   -1.620249    1.253237
H       -1.880973   -2.689298    1.241778
H       -3.384893   -1.617999   -1.258150
H       -1.878245   -2.687077   -1.245322

36
Pd-J-c_174, G=-801.361619 a.u.
C       -3.295683    1.272856   -0.000057
C       -1.967577    0.873681   -0.000159
C       -1.654199   -0.490044   -0.000172
C       -2.676151   -1.479417    0.000034
C       -4.025596   -1.068151    0.000131
C       -4.315017    0.287977    0.000088
H       -4.828818   -1.800695    0.000292
H       -5.350229    0.618946    0.000168
C       -0.631992   -2.428866   -0.000138
H        0.195671   -3.125424   -0.000260
N       -0.403195   -1.069903   -0.000394
O       -0.860537    1.724065   -0.000279
C       -1.979811   -2.729701    0.000111
H       -2.414074   -3.721145    0.000271
C       -1.102355    3.124421    0.000286
H       -0.124999    3.611166    0.000397
H       -1.660192    3.425254   -0.894592
H       -1.660089    3.424545    0.895467
H       -3.569649    2.322048   -0.000080
Pd       1.126811    0.319363   -0.000026
C        2.681189   -1.038658    0.000139
C        2.651072   -1.853553   -1.285542
H        3.573443   -0.401913    0.000217
H        1.738885   -2.446706   -1.383020
H        3.507085   -2.547857   -1.298381
H        2.731829   -1.214871   -2.171618
C        2.650817   -1.853492    1.285863
H        1.738643   -2.446692    1.383166
H        3.506871   -2.547743    1.298935
H        2.731345   -1.214751    2.171919
C        2.464276    1.934013    0.691698
C        2.464381    1.933919   -0.691722
H        3.272896    1.480669    1.257333
H        1.815683    2.600556    1.254546
H        3.273082    1.480478   -1.257171
H        1.815849    2.600348   -1.254769

36
Pd-J-c_175, G=-801.340838 a.u.
C        3.289284   -0.564924    0.000009
C        1.950190   -0.180064   -0.000094
C        1.440007    1.133526   -0.000048
C        2.476295    2.103603    0.000089
C        3.838859    1.750068    0.000195
C        4.283629    0.432321    0.000162
H        2.220258    3.156174    0.000143
H        4.570541    2.554899    0.000306
H        5.340335    0.185747    0.000239
C       -0.275806    2.774268   -0.000267
H       -1.357719    2.890862   -0.000470
H        0.110160    3.304351    0.887172
H        0.110465    3.304236   -0.887632
C        1.971395   -2.394728   -0.000203
H        1.479317   -3.355436   -0.000362
N        0.086545    1.372837   -0.000142
O        1.131005   -1.295788   -0.000222
C        3.270156   -2.013539   -0.000073
H        4.123505   -2.678238   -0.000031
Pd      -1.072786   -0.359546   -0.000035
C       -2.955467    0.495503    0.000148
C       -3.195592    1.266042   -1.291683
H       -3.609488   -0.383149    0.000407
H       -2.513038    2.108168   -1.424153
H       -4.221269    1.669975   -1.290376
H       -3.098168    0.616004   -2.167509
C       -3.195313    1.266660    1.291636
H       -2.512456    2.108597    1.423745
H       -4.220847    1.670944    1.290167
H       -3.098098    0.616952    2.167730
C       -1.926125   -2.273151    0.693504
C       -1.926397   -2.273342   -0.692792
H       -2.829160   -2.064066    1.259306
H       -1.120269   -2.739590    1.254080
H       -2.829652   -2.064343   -1.258278
H       -1.120805   -2.739984   -1.253575

40
Pd-J-c_176, G=-1107.410005 a.u.
C        2.946585    1.805783   -0.144079
C        1.801140    1.011064   -0.047766
C        1.957242   -0.383421   -0.024243
C        3.242715   -1.011099   -0.087540
C        4.374808   -0.184095   -0.187404
C        4.218689    1.202418   -0.216547
H        2.870664    2.890834   -0.163882
H        5.372188   -0.615257   -0.242826
H        5.097618    1.837127   -0.295865
C        1.592586   -2.530495    0.062332
H        1.018063   -3.448966    0.127027
C       -0.006458    2.494380    1.695810
H       -1.014699    2.881847    1.864995
H        0.257743    1.825942    2.519792
H        0.704056    3.327733    1.675920
N        0.955825   -1.311433    0.065074
C       -0.207002    2.840428   -1.170520
H       -1.210167    3.265380   -1.068581
H        0.530168    3.644531   -1.072161
H       -0.111994    2.393817   -2.163983
C        2.970817   -2.412656   -0.027874
H        3.685839   -3.225061   -0.050011
P        0.078210    1.542947    0.112053
Pd      -1.075431   -0.532316    0.045045
C       -3.016383    0.259294   -0.111611
C       -3.296915    0.636917   -1.567120
H       -3.643174   -0.605165    0.146508
H       -2.696499    1.494600   -1.891560
H       -4.355646    0.915575   -1.701518
H       -3.087748   -0.188072   -2.258361
C       -3.374540    1.385486    0.855662
H       -2.863804    2.323080    0.604324
H       -4.455763    1.598046    0.819365
H       -3.125365    1.135350    1.893396
C       -1.893850   -2.540260    0.860217
C       -1.915916   -2.623640   -0.503676
H       -2.782679   -2.275634    1.425316
H       -1.038529   -2.885447    1.432903
H       -2.824333   -2.427057   -1.065248
H       -1.081150   -3.041460   -1.057770

34
Pd-J-c_177, G=-1123.174173 a.u.
C       -4.367757   -1.144966   -0.000182
C       -3.096782   -1.684720    0.001308
C       -1.814236   -1.061586    0.001538
C       -4.798023    0.201501   -0.001876
C       -1.620115    0.345207    0.000204
C       -4.011633    1.332517   -0.002436
C       -2.604339    1.413052   -0.001488
H       -5.170835   -1.880216    0.000006
H       -3.052535   -2.770632    0.002444
H       -5.874474    0.355494   -0.002845
H       -4.531050    2.289655   -0.003831
C       -0.525297    2.252575   -0.000701
H        0.334026    2.905489   -0.000467
C       -1.858861    2.616325   -0.002237
H       -2.260618    3.621161   -0.003507
N       -0.366904    0.897305    0.000380
S       -0.442181   -2.113558    0.003308
Pd       1.340557   -0.371726    0.001341
C        2.814788    1.131474    0.001813
C        2.758403    1.952284    1.287949
H        3.760192    0.574665    0.002388
H        1.811612    2.485427    1.416604
H        3.560520    2.709207    1.296388
H        2.896497    1.320268    2.172966
C        2.760684    1.953699   -1.283477
H        1.813797    2.486279   -1.413676
H        3.562251    2.711218   -1.289339
H        2.901107    1.322813   -2.168934
C        2.876894   -1.808656   -0.698516
C        2.880000   -1.814696    0.682808
H        3.609551   -1.237614   -1.260851
H        2.316997   -2.551176   -1.259191
H        3.615253   -1.248616    1.246784
H        2.322958   -2.562319    1.239518

36
Pd-J-c_178, G=-1124.352232 a.u.
C       -3.413149   -1.110371   -0.391903
C       -2.065253   -0.796745   -0.224991
C       -1.684947    0.537435   -0.025206
C       -2.671404    1.573493    0.034336
C       -4.025902    1.236158   -0.122488
C       -4.384935   -0.092482   -0.336062
H       -4.792076    2.007023   -0.081729
H       -5.431475   -0.354763   -0.465906
C       -0.607082    2.414950    0.313674
H        0.238728    3.068253    0.471886
N       -0.421045    1.057359    0.143645
C       -1.936180    2.778296    0.259639
H       -2.332830    3.779248    0.369735
H       -3.711611   -2.140585   -0.565500
S       -0.778316   -2.038728   -0.252084
C       -0.893062   -2.707635    1.458722
H       -0.100459   -3.451610    1.580738
H       -0.768490   -1.904653    2.187729
H       -1.863493   -3.190298    1.592440
Pd       1.180590   -0.266766   -0.091497
C        2.675510    1.184239    0.039002
C        2.686660    1.802723    1.431888
H        3.597546    0.605032   -0.088710
H        1.753418    2.314602    1.678236
H        3.499992    2.543505    1.503629
H        2.863699    1.046866    2.205405
C        2.564575    2.172939   -1.115256
H        1.622851    2.726211   -1.111433
H        3.383934    2.908078   -1.054342
H        2.648368    1.669124   -2.084766
C        2.620132   -1.621583   -1.101661
C        2.712074   -1.842853    0.258759
H        3.334833   -0.989934   -1.620423
H        2.005233   -2.257820   -1.731675
H        3.502321   -1.394235    0.853127
H        2.180539   -2.666060    0.727538

40
Pd-J-c_179, G=-841.022579 a.u.
C       -3.196725    0.669599    0.214232
C       -1.940469    0.210637   -0.196091
C       -1.499645   -1.108529   -0.087578
C       -2.415820   -2.000682    0.475451
C       -3.688970   -1.568855    0.898738
C       -4.100015   -0.247205    0.774673
H       -2.162175   -3.046472    0.597529
H       -4.363102   -2.300972    1.331787
H       -5.084065    0.065334    1.108104
C       -0.154023   -1.462544   -2.072043
H        0.858748   -1.677090   -2.420987
H       -0.839070   -2.230464   -2.453259
H       -0.465619   -0.487785   -2.448639
C       -1.988177    2.386100   -0.590162
H       -1.544132    3.296349   -0.963001
N       -0.164423   -1.459339   -0.572487
C        0.269769   -2.790797   -0.093030
H       -0.355729   -3.586679   -0.516121
H        1.297100   -2.965396   -0.412045
H        0.214717   -2.829956    0.995743
O       -1.184470    1.252235   -0.690810
C       -3.195928    2.090700   -0.062128
H       -4.002220    2.790357    0.108676
Pd       1.103406    0.428480   -0.002722
C        2.972516   -0.328981    0.488421
C        3.528803   -1.011740   -0.745824
H        3.550725    0.571216    0.710023
H        2.962780   -1.900937   -1.038725
H        4.553943   -1.349362   -0.526140
H        3.591133   -0.335169   -1.604138
C        2.841301   -1.181344    1.735031
H        2.265917   -2.094943    1.571519
H        3.850332   -1.490441    2.050542
H        2.399116   -0.630484    2.571180
C        1.571670    2.324994    1.060843
C        1.980557    2.458964   -0.251815
H        2.279460    2.103599    1.854487
H        0.593234    2.674603    1.381880
H        3.023453    2.350177   -0.535198
H        1.336436    2.920036   -0.996439

34
Pd-J-c_180, G=-820.437211 a.u.
C       -4.094026   -1.649038    0.000047
C       -2.756486   -1.950189    0.000155
C       -1.598164   -1.086118    0.000174
C       -4.778248   -0.394451   -0.000087
C       -1.763065    0.343716    0.000017
C       -4.245542    0.866093   -0.000146
C       -2.861544    1.203911   -0.000096
H       -4.753114   -2.514285    0.000074
H       -2.482436   -3.001919    0.000257
H       -5.862753   -0.460490   -0.000147
H       -4.936944    1.704549   -0.000242
C       -0.971868    2.416655   -0.000129
H       -0.159846    3.127279   -0.000165
C       -2.318271    2.539329   -0.000168
H       -2.881563    3.462067   -0.000263
O       -0.443340   -1.599007    0.000288
O       -0.605848    1.092006   -0.000000
Pd       1.425004   -0.371402    0.000176
C        3.010337    0.921834    0.000024
C        2.847546    1.713470    1.286891
H        3.945021    0.354554   -0.000086
H        1.864983    2.197715    1.362471
H        3.596279    2.520105    1.319941
H        2.996421    1.095489    2.177869
C        2.847341    1.713689   -1.286692
H        1.864799    2.198015   -1.361973
H        3.596143    2.520258   -1.319784
H        2.995957    1.095831   -2.177796
C        2.679524   -2.033975   -0.694966
C        2.679790   -2.034425    0.693680
H        3.521265   -1.638187   -1.256440
H        1.976460   -2.651837   -1.247680
H        3.521752   -1.639012    1.255084
H        1.976929   -2.652645    1.246253

32
Pd-J-c_181, G=-781.947632 a.u.
C        1.172734    2.358351    0.000191
C        2.525857    2.367132    0.000354
C        2.971357    0.986610    0.000127
C        1.803925    0.227741   -0.000099
C        4.204214    0.308732    0.000194
C        1.692795   -1.174079   -0.000199
C        2.953063   -1.815546   -0.000152
C        4.155922   -1.086319    0.000040
H        5.148754    0.843037    0.000349
H        0.424852    3.135736    0.000211
H        3.145118    3.254316    0.000572
H        5.090697   -1.642509    0.000082
O        0.681714    1.058777   -0.000081
O        0.525246   -1.777904   -0.000339
H        2.971005   -2.901721   -0.000242
Pd      -1.117023   -0.390032   -0.000052
C       -2.661623    0.981188   -0.000196
C       -2.537324    1.801549   -1.280173
H       -3.612712    0.435140   -0.000403
H       -1.563531    2.300328   -1.358571
H       -3.305913    2.590778   -1.309591
H       -2.667884    1.184736   -2.176541
C       -2.537993    1.801883    1.279605
H       -1.564171    2.300539    1.358456
H       -3.306480    2.591234    1.308327
H       -2.669166    1.185345    2.176070
C       -2.408729   -1.980347    0.696275
C       -2.408486   -1.980985   -0.695188
H       -3.238423   -1.558435    1.256814
H       -1.720764   -2.619400    1.242176
H       -3.238013   -1.559622   -1.256396
H       -1.720246   -2.620458   -1.240245

32
Pd-J-c_182, G=-1166.718827 a.u.
C       -1.744383    2.364436   -0.000176
C       -3.083056    2.194373   -0.000165
C       -3.325782    0.767220   -0.000060
C       -2.052059    0.179019   -0.000008
C       -4.457744   -0.060995   -0.000048
C       -1.871227   -1.194470    0.000055
C       -2.988914   -2.019066    0.000076
C       -4.272236   -1.441120    0.000027
H       -5.456742    0.362338   -0.000085
H       -1.107931    3.235498   -0.000255
H       -3.822819    2.982714   -0.000216
H       -5.134734   -2.099541    0.000053
O       -1.071924    1.139848   -0.000101
H       -2.870530   -3.097109    0.000139
Cl      -0.233547   -1.872353    0.000082
Pd       1.281774    0.292750    0.000006
C        3.099707   -0.692515   -0.000047
C        3.127486   -1.486736   -1.289496
H        3.856329    0.095692    0.000286
H        2.361306   -2.267637   -1.325665
H        4.104504   -1.991083   -1.359631
H        3.032079   -0.853546   -2.177363
C        3.127254   -1.487539    1.288908
H        2.361024   -2.268412    1.324505
H        4.104232   -1.991993    1.358847
H        3.031780   -0.854892    2.177153
C        2.222436    2.173461    0.692916
C        2.222658    2.173653   -0.692056
H        3.116697    1.921994    1.256262
H        1.433281    2.664801    1.257234
H        3.117102    1.922383   -1.255189
H        1.433680    2.665180   -1.256466

32
Pd-J-c_183, G=-806.354732 a.u.
C        1.844300    2.348687    0.001865
C        3.164098    2.062958    0.000255
C        3.286761    0.619210   -0.000300
C        1.967929    0.149384    0.001117
C        4.337036   -0.313403   -0.001812
C        1.670979   -1.200300    0.000964
C        2.690410   -2.131122   -0.000533
C        4.023442   -1.670669   -0.001889
H        5.371592    0.013008   -0.002913
H        1.284502    3.270906    0.002956
H        3.967166    2.786735   -0.000430
H        4.822506   -2.404597   -0.003049
O        1.067768    1.186446    0.002503
H        2.458869   -3.190657   -0.000636
F        0.340133   -1.581251    0.002230
Pd      -1.266912    0.267097    0.000335
C       -2.885708   -0.994704   -0.000510
C       -2.708931   -1.768048    1.288789
H       -3.790221   -0.382141   -0.001778
H       -1.742681   -2.282726    1.338532
H       -3.484526   -2.549285    1.334594
H       -2.832076   -1.140570    2.176665
C       -2.706602   -1.769787   -1.288462
H       -1.740415   -2.284791   -1.335639
H       -3.482376   -2.550814   -1.334804
H       -2.827813   -1.143405   -2.177379
C       -2.445688    1.990046   -0.696912
C       -2.447521    1.991429    0.690952
H       -3.298492    1.620084   -1.259612
H       -1.734618    2.592146   -1.257958
H       -3.301830    1.622588    1.252105
H       -1.737987    2.594682    1.252699

36
Pd-J-c_184, G=-821.610828 a.u.
C        1.747331   -2.438090   -0.199286
C        3.070123   -2.211572   -0.052501
C        3.248127   -0.776868    0.030645
C        1.961858   -0.241048   -0.080007
C        4.337168    0.096973    0.180460
C        1.678978    1.120756   -0.047956
C        2.765991    1.979536    0.101819
C        4.073009    1.460425    0.213037
H        5.351235   -0.277945    0.267728
H        1.155496   -3.333318   -0.310691
H        3.840946   -2.968469   -0.011206
H        4.892874    2.162102    0.328414
O        1.027747   -1.242701   -0.222471
O        0.346832    1.505018   -0.167504
H        2.626741    3.052863    0.137076
C        0.116362    2.920001   -0.318204
H        0.401008    3.451208    0.594794
H        0.682340    3.300231   -1.173164
H       -0.948523    3.044399   -0.499077
Pd      -1.203903   -0.342661   -0.018488
C       -3.025330    0.599482    0.152932
C       -3.256902    1.270401   -1.187417
H       -3.764722   -0.185985    0.326575
H       -2.459020    1.966536   -1.467054
H       -4.184844    1.860849   -1.131464
H       -3.382137    0.545508   -1.997242
C       -2.902472    1.498878    1.367606
H       -2.107637    2.244906    1.273502
H       -3.846520    2.052613    1.490695
H       -2.740878    0.930017    2.288466
C       -2.024042   -2.181519    0.865151
C       -2.201969   -2.237471   -0.510398
H       -2.843776   -1.919969    1.528308
H       -1.163379   -2.646105    1.340170
H       -3.166955   -2.023092   -0.960903
H       -1.488717   -2.751780   -1.149972

38
Pd-J-c_185, G=-1126.438209 a.u.
C       -3.865573    1.763688   -0.180377
C       -2.549436    1.785935    0.235186
C       -1.607787    0.732762    0.463568
C       -4.724924    0.681706   -0.512370
C       -1.993318   -0.623367    0.255827
C       -4.432025   -0.658253   -0.498690
C       -3.190845   -1.252006   -0.150528
H       -4.324904    2.745565   -0.270614
H       -2.167429    2.784101    0.416728
H       -5.732864    0.957379   -0.810166
H       -5.223327   -1.347682   -0.781834
C       -1.633309   -2.804649    0.255760
H       -0.994808   -3.659466    0.419955
C       -2.920458   -2.663201   -0.141342
H       -3.613830   -3.452463   -0.395254
O       -1.061262   -1.587801    0.494738
P        0.010283    1.072849    1.133013
C        0.162134    2.925503    1.138116
H        1.178994    3.151706    1.471683
H        0.015352    3.387535    0.155790
H       -0.527208    3.381316    1.856583
Pd       1.856278   -0.204698    0.336659
C        2.115731    0.479836   -1.621782
C        2.442805    1.957291   -1.619951
H        2.994756   -0.109086   -1.900608
H        1.578309    2.574333   -1.362236
H        2.762316    2.244522   -2.635263
H        3.266519    2.204775   -0.943084
C        0.912785    0.071268   -2.447533
H        0.026758    0.665420   -2.208057
H        1.148946    0.233681   -3.512116
H        0.667555   -0.989688   -2.333841
C        3.351027   -1.967155    0.095492
C        4.057900   -0.895826    0.568711
H        3.341593   -2.222602   -0.960495
H        2.941888   -2.712665    0.773654
H        4.632073   -0.254744   -0.094556
H        4.228126   -0.757358    1.633805

40
Pd-J-c_186, G=-1127.661339 a.u.
C        2.877200   -1.691115   -0.000184
C        1.852743   -0.732402    0.000060
C        2.058775    0.645162   -0.000109
C        3.401733    1.053005   -0.000603
C        4.452708    0.121980   -0.000883
C        4.207523   -1.250148   -0.000667
H        3.641796    2.112535   -0.000766
H        5.476499    0.482658   -0.001263
H        5.028735   -1.959994   -0.000869
C        0.871840    2.871447   -1.448063
H        0.081999    3.629763   -1.475965
H        1.839301    3.380444   -1.392262
H        0.830142    2.291565   -2.374545
C        0.890707   -2.732373    0.000644
H        0.025295   -3.374298    0.001072
C        0.872372    2.870525    1.449582
H        1.839759    3.379646    1.393649
H        0.082451    3.628722    1.478397
H        0.831180    2.290003    2.375687
O        0.618867   -1.362110    0.000529
C        2.217273   -2.976924    0.000228
H        2.681319   -3.953380    0.000211
P        0.606718    1.752450    0.000450
Pd      -1.387843    0.154639    0.000054
C       -2.819528   -1.365613   -0.000147
C       -2.578358   -2.121641    1.294924
H       -3.814299   -0.912324   -0.000449
H       -1.545390   -2.468994    1.406737
H       -3.218440   -3.017876    1.320619
H       -2.831505   -1.521074    2.174799
C       -2.577875   -2.122168   -1.294822
H       -1.544989   -2.469967   -1.405915
H       -3.218331   -3.018133   -1.320590
H       -2.830274   -1.521790   -2.175044
C       -2.970298    1.545331   -0.694159
C       -2.970839    1.545752    0.692104
H       -3.697781    0.965492   -1.254451
H       -2.442239    2.310893   -1.254939
H       -3.698774    0.966269    1.252179
H       -2.443228    2.311668    1.252822

34
Pd-J-c_187, G=-1143.402514 a.u.
C       -4.368501   -1.411174    0.000223
C       -3.052510   -1.815707    0.001513
C       -1.827590   -1.067744    0.001458
C       -4.943704   -0.110737   -0.001539
C       -1.850172    0.354714   -0.000055
C       -4.293102    1.095598   -0.002454
C       -2.888276    1.305305   -0.001782
H       -5.089926   -2.224842    0.000610
H       -2.894337   -2.890508    0.002785
H       -6.029750   -0.077726   -0.002217
H       -4.902677    1.995354   -0.003828
C       -0.921511    2.374375   -0.001285
H       -0.062990    3.026979   -0.001211
C       -2.254114    2.595592   -0.002681
H       -2.750992    3.555641   -0.004000
O       -0.648487    1.028847    0.000181
S       -0.375958   -1.967829    0.003635
Pd       1.547527   -0.328402    0.000930
C        2.981309    1.166715    0.002363
C        2.723807    1.923171    1.294226
H        3.978948    0.720436    0.002736
H        1.682277    2.255059    1.395489
H        3.344571    2.832584    1.322084
H        2.976976    1.329651    2.178263
C        2.726912    1.927907   -1.287295
H        1.685860    2.260868   -1.389489
H        3.348521    2.836847   -1.310786
H        2.981197    1.337236   -2.172908
C        3.072375   -1.761598   -0.702792
C        3.074687   -1.767760    0.686070
H        3.825266   -1.212680   -1.261147
H        2.506256   -2.500375   -1.263503
H        3.829476   -1.223870    1.246796
H        2.510644   -2.511626    1.242125

32
Pd-J-c_188, G=-1104.951125 a.u.
C       -1.862768    2.331500    0.000641
C       -3.188874    2.064328    0.000403
C       -3.325170    0.623312    0.000073
C       -2.016684    0.122974    0.000046
C       -4.393137   -0.287931   -0.000139
C       -1.657364   -1.224312   -0.000110
C       -2.750452   -2.106893   -0.000297
C       -4.078399   -1.645236   -0.000327
H       -5.424386    0.051400   -0.000145
H       -1.293703    3.248718    0.000897
H       -3.983229    2.798279    0.000451
H       -4.881344   -2.377761   -0.000490
O       -1.111480    1.169855    0.000452
H       -2.554997   -3.175146   -0.000419
S        0.024559   -1.777697   -0.000100
Pd       1.165663    0.305018    0.000096
C        3.007938   -0.649015    0.000230
C        3.187787   -1.454300   -1.278441
H        3.699510    0.201517    0.000008
H        2.494906   -2.298799   -1.330698
H        4.214555   -1.854599   -1.312442
H        3.041823   -0.841658   -2.174278
C        3.187960   -1.453693    1.279261
H        2.495211   -2.298269    1.331943
H        4.214799   -1.853796    1.313389
H        3.041945   -0.840649    2.174816
C        2.060535    2.245824    0.688443
C        2.060314    2.245022   -0.690591
H        2.952443    1.997155    1.255794
H        1.259511    2.716699    1.252526
H        2.952057    1.995607   -1.257884
H        1.259191    2.715285   -1.255036

36
Pd-J-c_189, G=-1144.609200 a.u.
C       -1.888575    2.402731   -0.507297
C       -3.170780    2.194594   -0.137711
C       -3.293860    0.783336    0.158496
C       -2.021858    0.240999   -0.072650
C       -4.319490   -0.070375    0.593020
C       -1.710897   -1.104568    0.103966
C       -2.743083   -1.937642    0.546087
C       -4.029017   -1.419812    0.782228
H       -5.317368    0.311646    0.783640
H       -1.342194    3.276936   -0.826135
H       -3.946107    2.946007   -0.082950
H       -4.808753   -2.092683    1.124254
O       -1.148681    1.221124   -0.480207
H       -2.545353   -2.992336    0.710465
S       -0.060555   -1.730289   -0.207591
C       -0.133060   -2.056068   -2.022031
H        0.862427   -2.382093   -2.331133
H       -0.853379   -2.857519   -2.197425
H       -0.421417   -1.155142   -2.564941
Pd       1.224755    0.395680   -0.019944
C        3.009933   -0.523127    0.517597
C        3.411794   -1.501826   -0.568093
H        3.706185    0.318966    0.551041
H        2.767169   -2.386280   -0.594267
H        4.432425   -1.855975   -0.354151
H        3.436798   -1.043225   -1.562194
C        2.806230   -1.117266    1.897830
H        2.104868   -1.956773    1.892697
H        3.775043   -1.501348    2.254938
H        2.466611   -0.377221    2.629546
C        1.959471    2.402005    0.724010
C        2.270054    2.310124   -0.612661
H        2.700526    2.204491    1.493276
H        1.043271    2.882430    1.058825
H        3.267376    2.038047   -0.946678
H        1.610304    2.717779   -1.375030

38
Pd-J-c_190, G=-836.040507 a.u.
C        1.429605    2.959464    0.016682
C        0.230452    3.578366   -0.000806
C       -0.202958    1.346678   -0.016461
H       -0.019125    4.628273   -0.001744
N       -0.745551    2.588392   -0.024568
N        1.159934    1.594192    0.005039
C       -2.162500    2.957162   -0.022176
H       -2.476193    3.235101    0.987876
H       -2.302181    3.809149   -0.691271
H       -2.760098    2.126423   -0.376252
H        2.422793    3.374210    0.030154
C        2.139127    0.569598   -0.000652
C        3.506954    0.851698    0.006452
N        1.656626   -0.678639   -0.015163
C        4.399686   -0.216575   -0.003427
H        3.877798    1.868426    0.018635
C        2.528736   -1.699880   -0.025657
C        3.907041   -1.521206   -0.020628
H        5.468264   -0.026506    0.001634
H        2.100220   -2.696461   -0.038571
H        4.569159   -2.379631   -0.029868
Pd      -0.641048   -0.744643    0.001059
C       -2.727613   -0.782820    0.022515
C       -3.294530   -0.321092   -1.316805
H       -2.934669   -1.854559    0.102904
H       -3.045600    0.709336   -1.582035
H       -4.392796   -0.398579   -1.298160
H       -2.939518   -0.953086   -2.138009
C       -3.290863   -0.129879    1.279957
H       -3.084012    0.938145    1.360439
H       -4.385066   -0.253839    1.296769
H       -2.898254   -0.607241    2.184273
C       -0.669823   -2.917061    0.737416
C       -0.703741   -2.948858   -0.631997
H       -1.573839   -3.015392    1.330164
H        0.262861   -2.998638    1.288568
H       -1.636284   -3.074098   -1.173142
H        0.200245   -3.058627   -1.224707

40
Pd-J-c_191, G=-912.255523 a.u.
C        2.081148    2.134430    0.000171
C        1.173983    3.156925   -0.006511
C       -0.050910    1.228532   -0.011616
H        1.320628    4.225689   -0.008416
N       -0.088708    2.588142   -0.016532
N        1.302441    0.966374   -0.003541
C       -1.279701    3.440413    0.011109
H       -1.488751    3.759033    1.035994
H       -1.094661    4.318829   -0.610512
H       -2.129455    2.896392   -0.385082
C        1.888638   -0.298822   -0.005599
C        3.296635   -0.393542   -0.003615
N        1.054721   -1.342260   -0.008482
C        3.827671   -1.695545   -0.006451
C        1.593132   -2.569519   -0.011675
C        2.972650   -2.790152   -0.011020
H        4.905024   -1.833608   -0.005243
H        0.897728   -3.402873   -0.014594
H        3.357454   -3.803891   -0.013792
C        4.096970    0.812304    0.001122
H        5.177824    0.715519    0.003176
C        3.509466    2.035742    0.002705
H        4.094227    2.948885    0.005916
Pd      -1.158691   -0.604421    0.003138
C       -3.129083    0.069883    0.009153
C       -3.482389    0.710789   -1.328445
H       -3.690063   -0.867529    0.079895
H       -2.899975    1.605628   -1.561656
H       -4.544579    1.001246   -1.327371
H       -3.338702    0.011166   -2.158805
C       -3.440374    0.878067    1.262766
H       -2.889319    1.817347    1.330646
H       -4.513545    1.124976    1.279647
H       -3.226406    0.304975    2.171267
C       -1.905453   -2.641094    0.735874
C       -1.935686   -2.662062   -0.634336
H       -2.797071   -2.437448    1.320743
H       -1.055386   -3.024506    1.293324
H       -2.852930   -2.476044   -1.184341
H       -1.111623   -3.064328   -1.217066

36
Pd-J-c_192, G=-797.511366 a.u.
C        1.928144    2.709901   -0.016035
C        2.301399    0.246091   -0.009737
C        3.681526    0.085749   -0.032080
C        0.814146    3.487359   -0.014824
C        0.121981    1.322222   -0.002948
H        0.700777    4.560368   -0.018609
N       -0.276135    2.633301   -0.010640
N        1.490024    1.401588   -0.009681
C       -1.636923    3.144763    0.066202
H       -1.932785    3.311856    1.107180
H       -1.687634    4.093452   -0.474635
H       -2.323319    2.440224   -0.392405
C        2.611635   -1.901953    0.013260
H        2.351413   -2.953676    0.033748
C        3.876251   -1.319629   -0.016473
H        4.826141   -1.839343   -0.024965
H        2.975056    2.965868   -0.029426
H        4.442321    0.855506   -0.056686
N        1.642981   -0.935231    0.018154
Pd      -0.514030   -0.715804    0.011401
C       -2.601454   -0.539561   -0.019813
C       -3.121176    0.005040   -1.352153
H       -2.928914   -1.587066    0.029620
H       -2.776503    1.019055   -1.577726
H       -4.224226    0.025182   -1.364463
H       -2.797311   -0.624855   -2.189210
C       -3.176172    0.142274    1.222625
H       -2.874812    1.187239    1.325455
H       -4.279276    0.122027    1.202439
H       -2.858238   -0.372425    2.137064
C       -0.734427   -2.855705    0.732880
C       -0.733397   -2.879198   -0.639359
H       -1.660969   -2.888735    1.298107
H        0.182056   -2.997108    1.296953
H       -1.659376   -2.931750   -1.203971
H        0.183667   -3.040586   -1.197023

38
Pd-J-c_193, G=-873.724228 a.u.
C        2.456815    1.696073    0.008473
C        1.832296   -0.624973    0.003635
C        3.169183   -1.043384    0.008097
C        4.178118   -0.034043    0.014351
C        3.834488    1.301804    0.015322
C        1.723611    2.868122    0.011914
C        0.193348    1.163989    0.004143
H        5.230256   -0.308270    0.018264
H        4.594491    2.075434    0.019773
H        2.039855    3.899050    0.016634
N        0.380674    2.520023    0.012799
N        1.478488    0.698831    0.003740
C       -0.658069    3.539012   -0.049307
H       -0.325350    4.418406    0.508007
H       -0.856761    3.828193   -1.086617
H       -1.572757    3.161590    0.399460
C        1.696187   -2.757234   -0.004246
H        1.220635   -3.731007   -0.009879
C        3.055743   -2.474104    0.002941
H        3.861366   -3.197029    0.004134
N        0.926092   -1.601346   -0.004164
Pd      -1.089960   -0.569969   -0.007469
C       -2.951059    0.355474    0.005886
C       -3.191163    1.210816   -1.236304
H       -3.644290   -0.494180   -0.051858
H       -2.517534    2.068141   -1.302414
H       -4.223193    1.600491   -1.239942
H       -3.059744    0.625463   -2.153542
C       -3.219751    1.060781    1.334483
H       -2.520703    1.877095    1.538202
H       -4.237560    1.485674    1.347382
H       -3.145356    0.364401    2.177668
C       -2.055274   -2.506250    0.647069
C       -2.039738   -2.490703   -0.726826
H       -2.947680   -2.236982    1.204423
H       -1.256342   -2.976705    1.211336
H       -2.918977   -2.208750   -1.298633
H       -1.227370   -2.947283   -1.283220

35
Pd-J-c_194, G=-780.321767 a.u.
C        1.180890    1.654707   -0.000000
C        1.450955    3.031763   -0.000798
C        0.208159    3.683398   -0.000640
C       -0.766286    2.680054    0.000218
N       -0.191110    1.452335    0.000733
H        2.428275    3.498113   -0.001439
H        0.027615    4.750743   -0.001064
H       -1.840426    2.797747    0.000789
C        2.070205    0.527748    0.000077
C        3.479608    0.647848   -0.000006
N        1.496122   -0.710610    0.000303
C        4.269915   -0.486567    0.000086
H        3.926073    1.636170   -0.000106
C        2.277642   -1.801041    0.000421
C        3.663871   -1.752389    0.000304
H        5.352913   -0.395568    0.000018
H        1.760567   -2.758043    0.000596
H        4.247025   -2.666891    0.000392
Pd      -0.761490   -0.556526    0.000199
C       -2.814806   -0.229844    0.000202
C       -3.242701    0.475782   -1.283789
H       -3.255121   -1.235270    0.000092
H       -2.782501    1.461049   -1.395589
H       -4.336136    0.616885   -1.291457
H       -2.982405   -0.111156   -2.172298
C       -3.242701    0.475579    1.284289
H       -2.782450    1.460814    1.396238
H       -4.336126    0.616750    1.291955
H       -2.982444   -0.111501    2.172714
C       -1.105892   -2.631080    0.689328
C       -1.105580   -2.630128   -0.691715
H       -2.034179   -2.634426    1.252367
H       -0.211934   -2.880649    1.254221
H       -2.033619   -2.632689   -1.255166
H       -0.211361   -2.878924   -1.256540

35
Pd-J-c_195, G=-800.573101 a.u.
C        1.603436   -2.846737   -0.000210
C        2.962012   -2.826972    0.000044
C        3.349235   -1.452477    0.000205
C        2.198718   -0.708249    0.000032
O        1.117297   -1.562712   -0.000231
H        0.864697   -3.632787   -0.000414
H        3.616236   -3.687045    0.000108
H        4.362105   -1.076225    0.000413
C        1.929923    0.720058    0.000005
C        3.009887    1.619119    0.000188
N        0.641776    1.164719   -0.000238
C        2.774347    2.985395    0.000060
H        4.023672    1.236011    0.000416
C        0.434986    2.496255   -0.000399
C        1.453862    3.438140   -0.000272
H        3.604436    3.684821    0.000200
H       -0.596845    2.817769   -0.000647
H        1.212135    4.495075   -0.000423
Pd      -0.970939   -0.398044   -0.000008
C       -2.702485    0.741026    0.000272
C       -2.755868    1.529182   -1.297143
H       -3.499890   -0.006251    0.000640
H       -1.937273    2.244082   -1.414886
H       -3.692421    2.107922   -1.317103
H       -2.762217    0.873203   -2.173182
C       -2.755096    1.529565    1.297498
H       -1.936586    2.244692    1.414429
H       -3.691778    2.108081    1.317963
H       -2.760673    0.873839    2.173734
C       -2.145740   -2.158382    0.690470
C       -2.145976   -2.158269   -0.690354
H       -2.997893   -1.794672    1.256997
H       -1.422003   -2.740749    1.255554
H       -2.998323   -1.794460   -1.256522
H       -1.422432   -2.740544   -1.255781

37
Pd-J-c_196, G=-876.766995 a.u.
C        4.307323   -0.585757    0.000147
C        3.057625   -1.224174    0.000048
C        1.778297   -0.622325   -0.000053
C        4.578469    0.780315    0.000131
C        1.383054    0.713354   -0.000056
C        3.686240    1.860650    0.000011
C        2.289796    1.860713   -0.000076
H        5.170952   -1.246451    0.000245
H        5.631674    1.046982    0.000216
H        4.147001    2.846453   -0.000004
O        0.818779   -1.597405   -0.000150
N        0.093290    1.133584   -0.000148
C        0.141838    2.508709   -0.000170
H       -0.771584    3.085814   -0.000229
C        1.471628   -2.819047   -0.000037
C        2.808740   -2.650164    0.000036
H        3.556445   -3.430800    0.000091
H        0.829611   -3.686346   -0.000088
C        1.432695    2.992569   -0.000169
H        1.737253    4.030008   -0.000207
Pd      -1.455367   -0.370571   -0.000017
C       -3.124948    0.858869    0.000166
C       -3.123969    1.652314   -1.292450
H       -3.952384    0.144584    0.000270
H       -2.273682    2.333088   -1.380311
H       -4.038515    2.265219   -1.324621
H       -3.137452    1.003849   -2.173815
C       -3.123591    1.652240    1.292849
H       -2.273274    2.332998    1.380536
H       -4.038118    2.265160    1.325323
H       -3.136855    1.003704    2.174165
C       -2.675837   -2.096146    0.690039
C       -2.675982   -2.096029   -0.690139
H       -3.515823   -1.706429    1.257738
H       -1.971777   -2.703988    1.253500
H       -3.516082   -1.706193   -1.257589
H       -1.972046   -2.703776   -1.253854

33
Pd-J-c_197, G=-762.055130 a.u.
C        2.529190   -2.037237    0.000332
C        3.789530   -1.534719   -0.000153
C        3.676103   -0.106279   -0.000325
C        2.338257    0.196744   -0.000053
O        1.623303   -0.992204    0.000392
H        2.106041   -3.029013    0.000662
H        4.704104   -2.112097   -0.000354
H        4.485298    0.609357   -0.000688
C        1.556491    1.402237   -0.000029
C        1.997471    2.727051   -0.000020
N        0.167327    1.371206    0.000078
C        0.842572    3.535553    0.000059
H        3.029366    3.055246   -0.000026
C       -0.247708    2.672274    0.000134
H        0.802619    4.617414    0.000067
H       -1.297704    2.925914    0.000209
Pd      -0.709017   -0.517524    0.000102
C       -2.678737    0.094699   -0.000147
C       -2.982607    0.847558   -1.288350
H       -3.234686   -0.850051   -0.000291
H       -2.379633    1.751537   -1.399374
H       -4.043113    1.147693   -1.294552
H       -2.813016    0.221252   -2.170837
C       -2.982960    0.847308    1.288130
H       -2.380115    1.751334    1.399464
H       -4.043502    1.147322    1.294148
H       -2.813501    0.220854    2.170539
C       -1.286336   -2.543122    0.690303
C       -1.286017   -2.542888   -0.690890
H       -2.208601   -2.451322    1.256272
H       -0.420249   -2.882370    1.252956
H       -2.208032   -2.450901   -1.257243
H       -0.419675   -2.881929   -1.253272

39
Pd-J-s_001, G=-853.197624 a.u.
C        3.889993    0.611842   -0.073546
C        3.100204    1.715247   -0.109348
C        1.743326   -0.135976    0.059106
N        3.054088   -0.493116    0.030939
H        4.965215    0.525046   -0.108702
H        3.348359    2.761093   -0.181139
C        0.562624    3.334603    0.020688
C       -0.765196    3.602646    0.071137
H        1.418898    3.987971    0.012443
H       -1.284797    4.547704    0.106784
N        0.638497    1.954860   -0.010125
N        1.807693    1.218519   -0.023055
N       -1.437778    2.390285    0.076569
C       -0.581291    1.331418    0.023171
C        3.560902   -1.865671    0.058645
H        3.739583   -2.229851   -0.957393
H        4.497835   -1.889937    0.618911
H        2.838333   -2.507882    0.558392
C       -2.902455    2.361550    0.107222
H       -3.303389    2.569374   -0.888441
H       -3.243364    1.390105    0.443536
H       -3.250652    3.125698    0.805680
Pd      -0.376055   -0.817800    0.012233
C       -3.063147   -0.821722   -1.391346
C       -2.402514   -1.379588   -0.132744
H       -2.517546   -1.125923   -2.291783
H       -4.086380   -1.219199   -1.483735
H       -3.136290    0.266990   -1.412864
H       -2.335973   -2.463414   -0.276771
C       -3.145984   -1.161077    1.184649
H       -3.153127   -0.124804    1.533358
H       -4.195647   -1.479204    1.084130
H       -2.705705   -1.755074    1.993543
C       -0.001094   -2.972436    0.708797
C        0.151492   -2.953474   -0.652697
H       -0.931291   -3.291131    1.167508
H        0.844015   -2.871365    1.383064
H       -0.653937   -3.253590   -1.315429
H        1.125742   -2.841804   -1.116523

41
Pd-J-s_002, G=-929.408798 a.u.
C        3.322139   -1.729554   -0.008597
C        3.212489   -0.361263   -0.010506
C        1.074330   -1.274773    0.002274
N        2.033440   -2.247944   -0.001016
H        4.198148   -2.359838   -0.011470
C        2.116154    2.213395   -0.003755
C        1.218019    3.249576   -0.005315
H        1.382578    4.315852   -0.007569
N        1.295711    1.091171   -0.001087
N        1.832912   -0.160159   -0.004621
N       -0.055650    2.703725   -0.006918
C       -0.039744    1.332458   -0.002166
C        1.762043   -3.685732    0.003874
H        2.183722   -4.149299   -0.892049
H        2.201190   -4.146168    0.892978
H        0.684669   -3.838941    0.014823
C       -1.236955    3.569682    0.044353
H       -1.022647    4.483055   -0.513981
H       -2.082760    3.064964   -0.410744
H       -1.473404    3.824895    1.080851
C        3.546283    2.038388   -0.011568
H        4.176933    2.919641   -0.014539
C        4.080409    0.787515   -0.014736
H        5.153124    0.633832   -0.020132
Pd      -1.100659   -0.577960    0.006016
C       -3.389336    0.807465   -1.345334
C       -3.069446    0.143448   -0.009063
H       -3.258219    0.110739   -2.180848
H       -4.440340    1.136749   -1.359354
H       -2.770162    1.681677   -1.564453
H       -3.665338   -0.774054    0.046227
C       -3.382429    0.955669    1.243111
H       -2.801969    1.876495    1.324838
H       -4.447333    1.237582    1.247756
H       -3.199122    0.373858    2.153369
C       -1.933347   -2.576837    0.731413
C       -1.948730   -2.597900   -0.640234
H       -2.824949   -2.336217    1.301931
H       -1.108654   -2.995249    1.299868
H       -2.853533   -2.375122   -1.196966
H       -1.137762   -3.035074   -1.214287

23
Pd-J-s_003, G=-1321.294773 a.u.
C        2.791807   -1.336300    0.002352
H        3.475037   -2.177187    0.004141
C        3.218174   -0.079275   -0.002049
H        4.276823    0.153682   -0.004070
Cl       2.204291    1.335840   -0.005178
Cl       1.115477   -1.844086    0.006247
Pd      -0.437156    0.327418   -0.000647
C       -2.263506   -1.471520    1.284112
C       -2.252824   -0.676764   -0.003542
H       -2.177462   -0.838571    2.172927
H       -3.233000   -1.990766    1.354838
H       -1.487670   -2.243271    1.317589
H       -3.014726    0.105700   -0.002288
C       -2.259685   -1.464027   -1.295840
H       -1.482360   -2.234174   -1.332267
H       -3.228081   -1.984672   -1.371423
H       -2.173219   -0.825737   -2.180803
C       -1.404950    2.209514   -0.683513
C       -1.403711    2.203420    0.701067
H       -2.294429    1.943355   -1.247838
H       -0.624954    2.719828   -1.243820
H       -2.292087    1.931964    1.264598
H       -0.622572    2.708513    1.264496

29
Pd-J-s_004, G=-1474.910145 a.u.
C       -3.257165    1.597725    0.106101
C       -2.188849    0.736192   -0.135527
C       -2.369784   -0.647820   -0.108391
C       -3.630339   -1.178932    0.163232
C       -4.702319   -0.319721    0.403071
C       -4.517045    1.063084    0.374772
H       -3.100864    2.670783    0.080948
H       -3.763512   -2.255223    0.182842
H       -5.681540   -0.737504    0.612907
H       -5.349702    1.733077    0.562273
Cl      -1.046958   -1.771962   -0.418607
Cl      -0.616840    1.476488   -0.495378
Pd       1.287776   -0.296595   -0.007270
C        2.501604    1.873456    1.425453
C        2.846077    1.054118    0.200173
H        2.426570    1.264960    2.332076
H        3.314551    2.598529    1.592011
H        1.578953    2.449678    1.304113
H        3.739748    0.445927    0.357204
C        2.900294    1.792525   -1.120503
H        2.008701    2.400228   -1.307683
H        3.756136    2.485953   -1.089428
H        3.064258    1.125016   -1.972504
C        2.698135   -1.979071   -0.349755
C        2.459465   -1.885456    1.010752
H        3.603736   -1.574331   -0.793156
H        2.136471   -2.672008   -0.971972
H        3.171569   -1.405105    1.676017
H        1.701373   -2.500154    1.490278

23
Pd-J-s_005, G=-600.563694 a.u.
C        2.800839   -1.110824    0.001053
H        3.468900   -1.960540    0.001877
C        3.149618    0.165534   -0.000261
H        4.164587    0.539823   -0.000704
F        2.200348    1.140544   -0.001190
F        1.473245   -1.461355    0.001492
Pd      -0.230713    0.310993   -0.000546
C       -1.673972   -1.706108    1.288571
C       -1.860094   -0.937835   -0.000281
H       -1.799422   -1.079232    2.176184
H       -2.444396   -2.492720    1.336189
H       -0.705320   -2.218074    1.335593
H       -2.756905   -0.314543   -0.000414
C       -1.673468   -1.705954   -1.289152
H       -0.704672   -2.217695   -1.335956
H       -2.443634   -2.492807   -1.337002
H       -1.798902   -1.079068   -2.176766
C       -1.351786    2.074746   -0.692591
C       -1.350806    2.073860    0.695505
H       -2.217867    1.735409   -1.254683
H       -0.619809    2.654241   -1.251439
H       -2.216062    1.733717    1.258382
H       -0.618028    2.652609    1.254073

29
Pd-J-s_006, G=-754.187293 a.u.
C       -3.144796    1.503996    0.001097
C       -2.053883    0.654076    0.001238
C       -2.205468   -0.724989    0.000188
C       -3.464091   -1.301360   -0.001051
C       -4.578408   -0.456307   -0.001190
C       -4.421189    0.932022   -0.000126
H       -2.993968    2.578245    0.001946
H       -3.560087   -2.381945   -0.001861
H       -5.572673   -0.890263   -0.002141
H       -5.292199    1.578638   -0.000249
F       -0.772292    1.172670    0.002407
F       -1.079937   -1.507714    0.000345
Pd       1.150443   -0.312503   -0.000353
C        2.271737    1.903796    1.287589
C        2.569329    1.169686   -0.001029
H        2.491883    1.303955    2.175521
H        2.913515    2.798400    1.333283
H        1.236079    2.260692    1.335665
H        3.551951    0.692711   -0.001677
C        2.269845    1.903494   -1.289383
H        1.234071    2.260282   -1.336045
H        2.911414    2.798195   -1.336163
H        2.488833    1.303523   -2.177517
C        2.534180   -1.874576   -0.693087
C        2.533754   -1.873800    0.695132
H        3.335967   -1.403459   -1.255470
H        1.902244   -2.562077   -1.251472
H        3.335147   -1.401974    1.257481
H        1.901443   -2.560631    1.253913

31
Pd-J-s_007, G=-590.181987 a.u.
N       -0.174057    1.906326   -0.032939
C       -1.405734    2.259808    0.010175
H       -1.690435    3.315391    0.008262
C       -2.494139    1.266379    0.051079
H       -3.521344    1.640896    0.094218
N       -2.220734    0.019027    0.028503
C        0.826672    2.968725   -0.113120
H        1.580800    2.819629    0.662551
H        1.324575    2.911906   -1.085588
H        0.378671    3.961725    0.002165
C       -3.309749   -0.946906    0.067337
H       -3.237145   -1.601909   -0.807262
H       -3.200499   -1.570120    0.961481
H       -4.296873   -0.470585    0.080549
Pd       0.078487   -0.345051   -0.008439
C        2.599385    0.038784    1.407241
C        2.151136   -0.504077    0.059332
H        2.143318   -0.499193    2.245037
H        3.689735   -0.083736    1.499500
H        2.389818    1.105494    1.531585
H        2.345726   -1.579345    0.018633
C        2.766725    0.159470   -1.161244
H        2.645299    1.245202   -1.164324
H        3.849523   -0.039148   -1.165826
H        2.364016   -0.237908   -2.098959
C       -0.001492   -2.426297   -0.828886
C       -0.044993   -2.508752    0.547131
H        0.921384   -2.589276   -1.377266
H       -0.911358   -2.437777   -1.422802
H        0.841533   -2.743906    1.128274
H       -0.990488   -2.595282    1.074753

37
Pd-J-s_008, G=-818.832126 a.u.
C        0.549228    2.579670    0.000023
C       -0.109275    3.805378   -0.000985
C       -1.499945    3.804020   -0.001935
C       -2.166459    2.582393   -0.001614
C       -1.443511    1.383147   -0.000278
N       -0.082724    1.395340    0.000301
H       -2.061282    4.733049   -0.002973
H        1.629073    2.545472    0.000616
H        0.463459    4.726194   -0.001139
H       -3.248420    2.571957   -0.002658
C       -2.128332    0.062524    0.000331
C       -3.524169   -0.062492    0.002637
N       -1.338442   -1.034790   -0.001476
C       -4.105235   -1.327855    0.002562
H       -4.163326    0.810882    0.004709
C       -1.903752   -2.249425   -0.001652
C       -3.281158   -2.450271    0.000192
H       -5.185822   -1.430578    0.004335
H       -1.226784   -3.097760   -0.003374
H       -3.686157   -3.456318   -0.000100
Pd       0.889753   -0.605991   -0.000266
C        3.230122    0.665866    1.298309
C        2.903533   -0.065515    0.001849
H        3.040750    0.038352    2.175642
H        4.299898    0.925462    1.309200
H        2.676764    1.599476    1.435203
H        3.445547   -1.015433    0.002464
C        3.232997    0.665837   -1.293902
H        2.679779    1.599324   -1.432173
H        4.302743    0.925643   -1.302323
H        3.045782    0.038250   -2.171643
C        1.522190   -2.626470   -0.691923
C        1.521279   -2.627862    0.688402
H        2.442293   -2.506203   -1.255312
H        0.670594   -2.989204   -1.261220
H        2.440619   -2.508752    1.253272
H        0.668947   -2.991750    1.255845

39
Pd-J-s_009, G=-895.053671 a.u.
C       -0.812785    3.586595    0.000085
C       -2.139630    3.214559    0.000137
C       -2.475239    1.842548    0.000080
C       -1.416791    0.895090   -0.000011
C        0.171041    2.584317   -0.000013
C       -3.838401    1.395426    0.000115
C       -1.740873   -0.511943   -0.000070
C       -3.101552   -0.918484   -0.000021
C       -4.141158    0.068458    0.000068
C       -3.373690   -2.305440   -0.000060
H       -4.404680   -2.647799   -0.000024
C       -2.328288   -3.205461   -0.000152
C       -1.012731   -2.709901   -0.000207
H       -4.625810    2.143202    0.000178
H       -0.512771    4.628695    0.000118
H       -2.930422    3.959380    0.000211
H        1.217069    2.858691   -0.000076
H       -5.174662   -0.264789    0.000094
H       -2.500616   -4.276235   -0.000185
H       -0.172716   -3.398422   -0.000291
N       -0.722650   -1.413257   -0.000171
N       -0.103916    1.281627   -0.000046
Pd       1.327697   -0.424781   -0.000043
C        3.265017    1.399773    1.294445
C        3.137058    0.606637   -0.000123
H        3.239159    0.747700    2.173935
H        4.233268    1.923496    1.306136
H        2.490868    2.161550    1.425311
H        3.902244   -0.175138   -0.000084
C        3.264911    1.399533   -1.294852
H        2.490735    2.161267   -1.425816
H        4.233148    1.923281   -1.306706
H        3.239019    0.747289   -2.174214
C        2.437464   -2.227919   -0.689615
C        2.437261   -2.227620    0.690648
H        3.299002   -1.884478   -1.253842
H        1.700571   -2.789990   -1.257001
H        3.298626   -1.883916    1.254977
H        1.700187   -2.789436    1.258052

37
Pd-J-s_010, G=-743.756430 a.u.
C        3.405145    1.085260    0.006434
C        2.023125    0.622495   -0.002967
C        4.431282    0.203282    0.012431
C        1.772174   -0.864120   -0.006216
C        2.937207   -1.738688    0.000706
C        4.191493   -1.226989    0.010139
H        5.456881    0.559514    0.019934
H        5.046660   -1.896190    0.017186
N        0.539266   -1.289834   -0.016328
N        0.985722    1.400730   -0.011287
H        3.601493    2.150073    0.009652
H        2.794953   -2.811088    0.001571
C        1.166203    2.850638   -0.014332
H        0.192696    3.339775   -0.030464
H        1.700876    3.187073    0.882226
H        1.726513    3.180434   -0.897411
C        0.310519   -2.736971   -0.030402
H        0.720723   -3.207198    0.871189
H       -0.754699   -2.937255   -0.062212
H        0.772006   -3.199245   -0.910652
Pd      -1.000140    0.306587   -0.000774
C       -2.809050   -1.637524    1.306424
C       -2.750387   -0.827501    0.017581
H       -2.802088   -0.991943    2.191089
H       -3.749503   -2.209508    1.330039
H       -1.996537   -2.360995    1.414351
H       -3.557490   -0.089876    0.041718
C       -2.857522   -1.606768   -1.286960
H       -2.043927   -2.319337   -1.447703
H       -3.792950   -2.187375   -1.284806
H       -2.893268   -0.940269   -2.155218
C       -2.242880    2.042221   -0.679167
C       -2.224985    2.046408    0.699080
H       -3.085452    1.637652   -1.231388
H       -1.549485    2.646355   -1.257840
H       -3.052891    1.645383    1.275575
H       -1.516934    2.654282    1.255570

35
Pd-J-s_011, G=-817.554639 a.u.
C       -3.236151   -0.916154   -0.000425
C       -1.822558   -0.566359   -0.000592
C       -4.164669    0.076871    0.000511
C       -1.429454    0.809699    0.000267
C       -2.439033    1.855660    0.001288
C       -3.753683    1.501579    0.001431
C       -1.653518    3.092998    0.002013
H       -2.035745    4.104272    0.002816
C       -0.350745    2.714077    0.001437
H       -5.229964   -0.136292    0.000561
H       -4.541962    2.249426    0.002183
H        0.533906    3.333681    0.001657
N       -0.211589    1.285162    0.000467
C       -1.909531   -2.744061   -0.002168
H       -1.480458   -3.736583   -0.003015
N       -1.034616   -1.604177   -0.001590
C       -3.218543   -2.385821   -0.001506
H       -4.076606   -3.043647   -0.001722
Pd       1.227455   -0.408644   -0.000970
C        2.973927    1.538309    1.285918
C        2.948710    0.733753   -0.001856
H        2.941583    0.900385    2.174945
H        3.915965    2.106968    1.328869
H        2.155550    2.261125    1.351822
H        3.758129   -0.001766   -0.002284
C        2.971346    1.536919   -1.290571
H        2.153070    2.259957   -1.355444
H        3.913479    2.105236   -1.336164
H        2.937000    0.898054   -2.178866
C        2.350311   -2.210521   -0.683784
C        2.349117   -2.206322    0.695172
H        3.214458   -1.873023   -1.248976
H        1.599499   -2.761740   -1.243678
H        3.212180   -1.865141    1.259814
H        1.597263   -2.753974    1.257165

37
Pd-J-s_012, G=-856.518030 a.u.
C       -4.163426   -0.740927   -0.000145
C       -2.892189   -1.321396   -0.000650
C       -1.620780   -0.627445   -0.000263
C       -4.515273    0.614758    0.000733
C       -1.365655    0.751143    0.000433
C       -3.702087    1.753548    0.001256
C       -2.305991    1.845784    0.001077
H       -4.999033   -1.440160   -0.000545
H       -5.584946    0.812903    0.000986
H       -4.232284    2.705364    0.001862
C       -0.180619    2.593492    0.000978
H        0.714135    3.201061    0.001033
C       -1.489739    3.022361    0.001497
H       -1.837236    4.047072    0.002069
N       -0.089066    1.218258    0.000461
C       -2.539390   -2.707884   -0.001771
H       -3.223176   -3.546605   -0.002392
C       -1.158932   -2.757837   -0.001705
H       -0.528687   -3.640629   -0.002246
N       -0.593501   -1.504763   -0.000897
Pd       1.335565   -0.371152   -0.000812
C        3.089862    1.657129    1.279346
C        3.026611    0.829517   -0.001738
H        3.101719    1.021710    2.172421
H        4.009810    2.264561    1.295543
H        2.243270    2.343320    1.376707
H        3.872715    0.130122   -0.002628
C        3.087026    1.656970   -1.283100
H        2.240406    2.343423   -1.378466
H        4.007123    2.264121   -1.301580
H        3.096588    1.021423   -2.176114
C        2.536821   -2.092233   -0.686028
C        2.535570   -2.088333    0.695605
H        3.380148   -1.702649   -1.248647
H        1.827561   -2.695045   -1.245485
H        3.377846   -1.695512    1.257547
H        1.825164   -2.687837    1.257168

39
Pd-J-s_013, G=-782.639963 a.u.
C        4.360596    0.767975    0.307030
C        3.068527    1.271962    0.325759
C        1.796040    0.681491    0.050994
C        4.818611   -0.509184   -0.023365
C        1.574835   -0.788282   -0.024595
C        4.005483   -1.595981   -0.325231
C        2.616874   -1.715153   -0.302780
H        5.130998    1.494061    0.564739
H        5.893877   -0.666163   -0.042214
H        4.526455   -2.514177   -0.594573
N        0.305573   -1.197748    0.128364
N        0.700548    1.419705   -0.076975
C        0.819579    2.866001   -0.065263
H        1.076898    3.262575    0.930496
H        1.583830    3.222930   -0.770559
H       -0.130865    3.317610   -0.358286
H        3.015756    2.319649    0.599785
H        2.271235   -2.710030   -0.555949
C        0.068054   -2.629856    0.201791
H        0.179754   -3.128984   -0.774087
H        0.759789   -3.113392    0.905748
H       -0.943540   -2.814671    0.551251
Pd      -1.165157    0.310084   -0.026312
C       -3.106335   -1.479917    1.429509
C       -2.911251   -0.862076    0.044219
H       -3.180063   -0.706451    2.203109
H       -4.039353   -2.066969    1.461729
H       -2.296809   -2.153929    1.726681
H       -3.725302   -0.139970   -0.095345
C       -3.003628   -1.853338   -1.116050
H       -2.215670   -2.610510   -1.105386
H       -3.966145   -2.390928   -1.082826
H       -2.950666   -1.339370   -2.083092
C       -2.398916    1.903491   -0.912272
C       -2.447294    2.042226    0.464014
H       -3.207798    1.429219   -1.458779
H       -1.705778    2.484489   -1.513465
H       -3.292400    1.672186    1.035741
H       -1.796859    2.739120    0.983346

39
Pd-J-s_014, G=-669.910609 a.u.
C       -1.372719    2.155318   -0.032230
H       -1.614615    3.218981   -0.029233
C       -2.345786    1.260170   -0.150842
H       -3.378758    1.600275   -0.248811
N        0.036843    1.845414    0.128986
N       -2.136569   -0.166136   -0.178894
C        0.790719    2.618304   -0.897845
H        0.585858    3.693221   -0.798704
H        1.860142    2.454115   -0.766480
H        0.491602    2.289814   -1.895021
C       -2.578174   -0.678864   -1.505333
H       -2.463979   -1.764703   -1.534259
H       -3.633702   -0.435234   -1.692749
H       -1.965780   -0.232917   -2.291890
C        0.436519    2.313591    1.492498
H        1.500385    2.135561    1.642655
H        0.234947    3.388100    1.603106
H       -0.133023    1.764651    2.244071
C       -2.944568   -0.798246    0.894920
H       -4.015385   -0.583848    0.767710
H       -2.805466   -1.882030    0.862678
H       -2.621493   -0.420218    1.867259
Pd       0.216170   -0.447723    0.031107
C        3.127389    0.197991    0.757535
C        2.292129   -0.666249   -0.170367
H        2.843930    0.079761    1.808833
H        4.181005   -0.108804    0.673950
H        3.094883    1.260885    0.501269
H        2.468439   -1.714939    0.081629
C        2.550801   -0.451875   -1.655738
H        2.345218    0.572270   -1.982503
H        3.614459   -0.643102   -1.868198
H        1.972791   -1.137568   -2.285119
C        0.077480   -2.675858   -0.054550
C        0.233991   -2.308956    1.267801
H        0.915268   -3.033097   -0.645599
H       -0.906502   -2.895456   -0.456943
H        1.201054   -2.351812    1.759034
H       -0.623674   -2.205567    1.926639

45
Pd-J-s_015, G=-823.510429 a.u.
C        3.366851    0.932733   -0.288462
C        2.056274    0.498704   -0.043670
C        1.781635   -0.877986   -0.036033
C        2.829542   -1.780772   -0.268332
C        4.123503   -1.337235   -0.526738
C        4.395074    0.028978   -0.537974
H        3.593498    1.992926   -0.284909
H        2.645684   -2.848081   -0.250556
H        4.911706   -2.059733   -0.713434
H        5.398902    0.392476   -0.733696
C        0.406243   -1.829992    1.704504
H       -0.589773   -2.190492    1.960405
H        1.134056   -2.635081    1.866643
H        0.661774   -0.993109    2.355211
C        1.140771    1.963766    1.643129
H        0.332428    2.663196    1.868962
H        1.086173    1.127062    2.341006
H        2.100191    2.477969    1.787684
N        0.429307   -1.387572    0.274786
N        1.000550    1.471858    0.244273
C        1.053906    2.629638   -0.683548
H        0.206904    3.288256   -0.480447
H        1.964434    3.226554   -0.555663
H        1.003727    2.275740   -1.715341
C        0.089905   -2.550180   -0.591909
H        0.738205   -3.409984   -0.393489
H       -0.932432   -2.855409   -0.385273
H        0.181666   -2.262740   -1.640580
Pd      -1.066249    0.323447   -0.005830
C       -3.069732   -1.705785    1.015423
C       -2.887373   -0.742500   -0.148793
H       -2.887077   -1.229476    1.985239
H       -4.114603   -2.051941    1.023954
H       -2.451109   -2.605117    0.944196
H       -3.628147    0.052706   -0.034996
C       -3.050888   -1.366543   -1.529364
H       -2.331214   -2.161797   -1.737089
H       -4.051612   -1.820046   -1.599901
H       -2.974947   -0.628838   -2.334635
C       -2.233129    1.981668   -0.983959
C       -2.278980    2.165001    0.381454
H       -3.055105    1.518476   -1.518072
H       -1.511043    2.505858   -1.601336
H       -3.138805    1.857043    0.968553
H       -1.596616    2.848026    0.877972

23
Pd-J-s_016, G=-551.347383 a.u.
C        3.051647    0.081765    0.000043
H        4.139374    0.250524    0.000364
C        2.524820   -1.361776    0.001116
H        3.239809   -2.198132    0.001973
O        2.253268    0.998294   -0.001100
O        1.321362   -1.558924    0.001069
Pd      -0.108364    0.291403   -0.000879
C       -1.817734   -1.566747    1.286663
C       -1.870628   -0.769212    0.000163
H       -1.817323   -0.931045    2.177616
H       -2.720540   -2.195788    1.341406
H       -0.957628   -2.244019    1.322998
H       -2.683992   -0.039450    0.000457
C       -1.818216   -1.566262   -1.286657
H       -0.957971   -2.243345   -1.323694
H       -2.720860   -2.195566   -1.341111
H       -1.818514   -0.930267   -2.177409
C       -1.095774    2.152607   -0.689988
C       -1.094717    2.151340    0.693672
H       -1.983116    1.877436   -1.253582
H       -0.314353    2.663627   -1.247938
H       -1.981137    1.874962    1.258125
H       -0.312422    2.661257    1.251399

29
Pd-J-s_017, G=-704.946524 a.u.
C       -3.024273    1.591765    0.001024
C       -1.851684    0.741003    0.000391
C       -2.053369   -0.799504   -0.000579
C       -3.413782   -1.315322   -0.000685
C       -4.446676   -0.440159   -0.000008
C       -4.250676    1.013261    0.000847
H       -2.880058    2.667060    0.001664
H       -3.550946   -2.391612   -0.001346
H       -5.468807   -0.807346   -0.000100
H       -5.139857    1.637276    0.001353
O       -0.692254    1.175129    0.000594
O       -1.046759   -1.509218   -0.001281
Pd       1.017664   -0.313684   -0.000653
C        2.306115    1.875484    1.284542
C        2.512412    1.096173   -0.000124
H        2.440009    1.256644    2.177561
H        3.058478    2.678421    1.332404
H        1.322335    2.354898    1.323623
H        3.464196    0.558051    0.000202
C        2.306478    1.874576   -1.285406
H        1.322638    2.353841   -1.325189
H        3.058694    2.677643   -1.333502
H        2.440872    1.255188   -2.177976
C        2.389517   -1.910269   -0.689189
C        2.388194   -1.909089    0.693707
H        3.193892   -1.446009   -1.253063
H        1.737815   -2.578945   -1.246682
H        3.191398   -1.443732    1.258338
H        1.735379   -2.576736    1.251125

31
Pd-J-s_018, G=-743.874732 a.u.
C       -4.284544   -0.991313   -0.000439
C       -2.983196   -1.471104   -0.001306
C       -1.726970   -0.804411   -0.001194
C       -4.756034    0.325970    0.000841
C       -1.551681    0.673172    0.000413
C       -3.979683    1.481289    0.001628
C       -2.593094    1.625443    0.001434
H       -5.053041   -1.762893   -0.000850
H       -5.834832    0.459083    0.001265
H       -4.531915    2.419735    0.002584
H       -2.865840   -2.552492   -0.002332
H       -2.214715    2.645161    0.002271
O       -0.665866   -1.517993   -0.002528
O       -0.338227    1.121113    0.000789
Pd       1.177177   -0.328583   -0.001006
C        2.515455    1.905909    1.273587
C        2.671616    1.083637   -0.000428
H        2.659792    1.299990    2.175561
H        3.262942    2.715578    1.297145
H        1.523357    2.366452    1.324577
H        3.634888    0.557887    0.000011
C        2.515990    1.904690   -1.275316
H        1.524022    2.365474   -1.327017
H        3.263635    2.714202   -1.299451
H        2.660470    1.297876   -2.176666
C        2.536676   -1.889546   -0.688924
C        2.534280   -1.886847    0.697213
H        3.342064   -1.425812   -1.251437
H        1.892788   -2.567916   -1.242414
H        3.337618   -1.420812    1.260747
H        1.888445   -2.563001    1.251150

31
Pd-J-s_019, G=-631.087217 a.u.
C        2.657157    0.784619   -0.395699
H        3.695239    0.817499   -0.712539
C        1.886852    1.870304   -0.407939
H        2.257604    2.835473   -0.736822
O        2.153240   -0.452383   -0.063234
C        0.065848    3.041240    0.543463
H        0.327939    3.895189   -0.088875
H       -1.017248    2.963033    0.613842
H        0.506586    3.156240    1.537977
C        3.105837   -1.345267    0.550266
H        3.989382   -1.439785   -0.089268
H        3.392811   -0.976138    1.539545
H        2.616689   -2.315445    0.637549
O        0.541816    1.822361   -0.073488
Pd      -0.247387   -0.386407   -0.013285
C       -2.506550    0.851187   -1.260981
C       -2.282211   -0.072056   -0.078200
H       -2.202902    0.392726   -2.207399
H       -3.583256    1.069053   -1.337760
H       -1.990847    1.810809   -1.158173
H       -2.741259   -1.047701   -0.256478
C       -2.668322    0.462267    1.288261
H       -2.138404    1.382401    1.555771
H       -3.741949    0.707128    1.282017
H       -2.508453   -0.272471    2.083109
C       -0.585358   -2.486119    0.543273
C       -0.483182   -2.410377   -0.838032
H       -1.552310   -2.568641    1.031088
H        0.272634   -2.748631    1.157141
H       -1.366212   -2.427686   -1.470525
H        0.462897   -2.592930   -1.341778

33
Pd-J-s_020, G=-782.302899 a.u.
C       -2.391650   -0.201098    0.001679
C       -3.617135   -0.806700    0.018635
C       -3.383395   -2.218479    0.009391
C       -2.039004   -2.396407   -0.012043
O       -1.404350   -1.168944   -0.017583
H       -4.576091   -0.308859    0.035831
H       -4.131404   -2.998508    0.017711
H       -1.394297   -3.260614   -0.026356
C       -1.969519    1.173344   -0.001597
C       -2.652072    2.356175    0.001699
O       -0.603684    1.433478   -0.009428
C       -1.678162    3.404023   -0.004316
H       -3.726691    2.470004    0.006837
C       -0.459248    2.813228   -0.011103
H       -1.870826    4.467509   -0.004348
H        0.552446    3.181720   -0.018981
Pd       0.900784   -0.432938   -0.002972
C        2.754637    1.284925    1.304969
C        2.736223    0.494079    0.011529
H        2.744926    0.637977    2.187364
H        3.685055    1.873088    1.344013
H        1.926805    1.997405    1.386338
H        3.494186   -0.292791    0.018892
C        2.777310    1.282365   -1.282947
H        1.951359    1.995058   -1.380058
H        3.708471    1.870140   -1.307070
H        2.782460    0.633787   -2.164171
C        1.805766   -2.316602   -0.691245
C        1.794801   -2.317897    0.696282
H        2.711550   -2.088237   -1.245890
H        1.013677   -2.795961   -1.261811
H        2.691670   -2.090499    1.265619
H        0.993616   -2.798089    1.253273

35
Pd-J-s_021, G=-858.519668 a.u.
C       -1.801322   -2.759929   -0.003090
C       -3.113982   -2.434179   -0.002358
C       -3.197187   -0.988129   -0.000674
C       -1.863729   -0.565499   -0.000502
C       -4.236490   -0.028070    0.000512
C       -1.560614    0.779069    0.000701
C       -2.574418    1.739465    0.001772
C       -3.927730    1.326747    0.001726
C       -1.874984    3.008509    0.002519
H       -2.315761    3.996025    0.003401
C       -0.550558    2.744807    0.001905
H       -5.273097   -0.348595    0.000404
H       -1.269674   -3.698580   -0.004375
H       -3.936534   -3.135915   -0.002970
H       -4.721790    2.066094    0.002570
H        0.332110    3.363364    0.002107
O       -0.991649   -1.620330   -0.001896
O       -0.310921    1.359381    0.000830
Pd       1.337260   -0.371094   -0.001450
C        2.950285    1.589125    1.288716
C        3.029142    0.802082   -0.002324
H        3.000129    0.947484    2.173589
H        3.816354    2.268596    1.333108
H        2.052272    2.211912    1.354405
H        3.874600    0.110107   -0.002290
C        2.947791    1.586183   -1.295025
H        2.049480    2.208628   -1.360459
H        3.813523    2.265893   -1.342470
H        2.996424    0.942600   -2.178576
C        2.431684   -2.150586   -0.685474
C        2.428256   -2.145333    0.701861
H        3.305674   -1.832338   -1.247207
H        1.686516   -2.710096   -1.246034
H        3.299368   -1.822483    1.265450
H        1.680165   -2.700339    1.262993

37
Pd-J-s_022, G=-784.699234 a.u.
C        2.817111   -1.682715    0.267990
C        1.814937   -0.810008   -0.142177
C        2.045366    0.576682   -0.155297
C        3.282974    1.076854    0.241153
C        4.291431    0.195313    0.645136
C        4.060878   -1.176384    0.659867
H        2.640208   -2.752153    0.284781
H        3.473361    2.143668    0.235261
H        5.254067    0.593443    0.948884
H        4.839741   -1.862146    0.976491
O        0.549786   -1.239680   -0.550716
O        0.981887    1.365236   -0.565348
C        1.255521    2.731421   -0.912895
H        0.346891    3.113043   -1.378946
H        1.495979    3.323967   -0.023957
H        2.080223    2.778651   -1.629859
C        0.483067   -2.540475   -1.170793
H       -0.465495   -2.582325   -1.704036
H        1.309353   -2.650291   -1.877859
H        0.520506   -3.334177   -0.418891
Pd      -1.098888    0.315355   -0.013067
C       -2.193526   -1.933185    1.392795
C       -2.713626   -0.888722    0.423569
H       -1.807796   -1.489427    2.316188
H       -3.027314   -2.594343    1.676310
H       -1.416146   -2.566220    0.954932
H       -3.457171   -0.248699    0.905084
C       -3.224616   -1.401875   -0.909155
H       -2.472648   -1.974439   -1.462253
H       -4.066274   -2.087644   -0.724426
H       -3.596309   -0.599441   -1.553507
C       -2.418265    2.071370   -0.027944
C       -1.908458    1.919842    1.253296
H       -3.426472    1.750145   -0.273173
H       -1.958962    2.756416   -0.736174
H       -2.499550    1.472199    2.047135
H       -1.027506    2.470280    1.574337

33
Pd-J-s_023, G=-1239.529967 a.u.
C        3.277534    2.067440    0.000360
C        1.946475    1.458628    0.000989
C        2.629531    0.112990   -0.000842
C        3.902624    0.841087   -0.001420
H        4.939741    0.526564   -0.002739
H        3.627812    3.092706    0.001048
P        1.805013   -1.344405   -0.001121
P        0.286008    1.667417    0.002818
C        3.038898   -2.733220   -0.003903
H        2.891750   -3.359462    0.881818
H        2.890613   -3.356923   -0.891230
H        4.063183   -2.351447   -0.004011
C       -0.141881    3.466289    0.004874
H       -0.735269    3.715631   -0.879733
H       -0.724318    3.716205    0.896591
H        0.773300    4.064280   -0.001033
Pd      -0.791882   -0.496111   -0.000011
C       -2.987273    1.061616   -1.293688
C       -2.745450    0.297088   -0.004385
H       -2.720174    0.480308   -2.182104
H       -4.060955    1.295461   -1.369994
H       -2.446251    2.011942   -1.329316
H       -3.340085   -0.620031   -0.003124
C       -2.993834    1.069198    1.279092
H       -2.453841    2.020213    1.311406
H       -4.068032    1.302626    1.348980
H       -2.730325    0.493507    2.172202
C       -1.641922   -2.529350    0.694089
C       -1.640920   -2.535793   -0.676822
H       -2.537633   -2.290864    1.260132
H       -0.818378   -2.952962    1.261456
H       -2.535828   -2.302645   -1.246369
H       -0.816737   -2.965039   -1.238968

39
Pd-J-s_024, G=-1243.199486 a.u.
C        0.988113    2.535899   -0.160573
H        0.975510    3.624997   -0.229355
C        2.144718    1.864589   -0.213306
H        3.087925    2.401612   -0.324835
P       -0.628808    1.697624    0.059260
P        2.177040    0.038077   -0.099054
C        3.383230   -0.280932    1.267831
H        3.575783   -1.356551    1.341420
H        4.335641    0.229369    1.089029
H        2.967813    0.062339    2.219658
C        3.128266   -0.457969   -1.606972
H        4.088084    0.066281   -1.665002
H        3.322643   -1.535303   -1.580485
H        2.543821   -0.234812   -2.504114
C       -1.227820    2.420405    1.649379
H       -1.221795    3.514494    1.598591
H       -2.244711    2.079645    1.857035
H       -0.577235    2.096270    2.466101
C       -1.678862    2.507787   -1.222174
H       -2.722298    2.205159   -1.101879
H       -1.617405    3.597401   -1.128932
H       -1.342338    2.214690   -2.220423
Pd      -0.238350   -0.632688    0.050204
C       -2.671739   -1.085518   -1.562881
C       -2.309488   -1.134724   -0.082087
H       -1.966155   -1.643059   -2.189814
H       -3.663939   -1.538551   -1.717405
H       -2.725408   -0.062282   -1.948395
H       -2.274513   -2.178478    0.245442
C       -3.288861   -0.394491    0.816945
H       -3.453657    0.641577    0.500737
H       -4.270737   -0.890753    0.778474
H       -2.971545   -0.390285    1.865375
C        0.140837   -2.712098    1.140700
C        0.237063   -2.956578   -0.196941
H       -0.785217   -2.869963    1.684506
H        1.021040   -2.509968    1.744345
H       -0.611478   -3.318053   -0.769923
H        1.198041   -2.975850   -0.702121

45
Pd-J-s_025, G=-1396.808347 a.u.
C       -3.607338    0.811373   -0.154555
C       -2.263516    0.415063   -0.068583
C       -1.949211   -0.956659   -0.004430
C       -2.987941   -1.901697   -0.023955
C       -4.318029   -1.495497   -0.111221
C       -4.629245   -0.135333   -0.177571
H       -3.863946    1.866049   -0.205770
H       -2.767240   -2.963826    0.031001
H       -5.109707   -2.238454   -0.126916
H       -5.664275    0.185554   -0.246350
C       -0.043851   -2.856771   -1.110476
H        0.939005   -3.328015   -1.034504
H       -0.809277   -3.623498   -0.957338
H       -0.155372   -2.439263   -2.114939
C       -1.181505    2.678424   -1.547570
H       -0.471609    3.511998   -1.561632
H       -1.018268    2.071003   -2.442387
H       -2.196419    3.087803   -1.576863
C       -1.348855    2.801512    1.339138
H       -0.634611    3.631345    1.366938
H       -2.353835    3.216426    1.211484
H       -1.303852    2.272564    2.295566
C       -0.167840   -2.393300    1.764864
H       -0.924400   -3.184391    1.786320
H        0.816157   -2.834106    1.938574
H       -0.378237   -1.680181    2.566658
P       -0.192903   -1.512012    0.142665
P       -0.899865    1.648734   -0.036465
Pd       1.227826    0.366768    0.032244
C        3.164345   -1.079459   -1.669134
C        3.020902   -0.781009   -0.179514
H        3.045711   -0.184703   -2.291666
H        4.169598   -1.480728   -1.874578
H        2.445632   -1.826821   -2.020050
H        3.764142   -0.029399    0.105147
C        3.226980   -1.995222    0.714696
H        2.576757   -2.835830    0.448782
H        4.260896   -2.358979    0.611166
H        3.073068   -1.761895    1.773985
C        2.525219    2.064836    1.078608
C        2.572351    2.317424   -0.260080
H        3.299958    1.493092    1.579432
H        1.804354    2.559619    1.723156
H        3.387834    1.953846   -0.877906
H        1.904677    3.036511   -0.724832

23
Pd-J-s_026, G=-1197.286071 a.u.
C        2.387145   -1.597818    0.160022
C        3.023419   -0.296456    0.093430
S        0.763039   -1.874922    0.134401
S        2.240079    1.123097   -0.175032
H        3.041727   -2.464356    0.258829
H        4.104935   -0.278530    0.232554
Pd      -0.245356    0.325538   -0.098892
C       -2.440953   -1.320920    1.195676
C       -2.191038   -0.487822   -0.045350
H       -2.239107   -0.769753    2.119413
H       -3.504499   -1.605210    1.215514
H       -1.861945   -2.249653    1.209758
H       -2.812717    0.410978   -0.039820
C       -2.303279   -1.213242   -1.373149
H       -1.707999   -2.131828   -1.411851
H       -3.355222   -1.511059   -1.515718
H       -2.040894   -0.581592   -2.229797
C       -1.083203    2.457821   -0.355549
C       -1.053980    2.210919    0.993117
H       -1.994158    2.333171   -0.935094
H       -0.273173    2.988650   -0.849002
H       -1.936409    1.874668    1.529028
H       -0.212737    2.524083    1.606115

29
Pd-J-s_027, G=-1350.885703 a.u.
C       -2.202642   -0.680817   -0.019495
C       -1.999457    0.790912   -0.068568
C       -3.152360    1.639473   -0.039002
C       -4.400602    1.104525    0.117369
C       -4.592792   -0.315578    0.246060
C       -3.533739   -1.175486    0.194789
H       -3.007562    2.712155   -0.110925
H       -5.266253    1.758423    0.160889
H       -5.599327   -0.701065    0.375726
H       -3.674713   -2.248079    0.273098
S       -0.948230   -1.762360   -0.273902
S       -0.471926    1.499255   -0.089032
Pd       1.119043   -0.304247   -0.127665
C        2.612483    1.891299    1.372576
C        2.739434    1.034229    0.129229
H        2.482320    1.293281    2.280079
H        3.540517    2.470712    1.497121
H        1.788596    2.608647    1.309622
H        3.587897    0.350433    0.216015
C        2.781939    1.776981   -1.193789
H        1.951067    2.479675   -1.317655
H        3.709701    2.372505   -1.226813
H        2.812204    1.106451   -2.060703
C        2.555306   -2.100266   -0.310100
C        2.341522   -1.908555    1.030424
H        3.435103   -1.699188   -0.806520
H        1.976819   -2.826186   -0.875399
H        3.038738   -1.346319    1.643840
H        1.576846   -2.466719    1.564226

31
Pd-J-s_028, G=-1389.820794 a.u.
C        4.577319   -0.913390    0.000357
C        3.268421   -1.382877    0.000758
C        2.010403   -0.729006    0.000539
C        5.045654    0.401847   -0.000430
C        1.829905    0.720461   -0.000325
C        4.262708    1.551382   -0.001034
C        2.872228    1.671164   -0.000981
H        5.339771   -1.689745    0.000724
H        6.124131    0.539712   -0.000600
H        4.800974    2.496984   -0.001623
H        3.181272   -2.466570    0.001355
H        2.514555    2.698344   -0.001561
S        0.648899   -1.786743    0.001092
S        0.243452    1.433174   -0.000993
Pd      -1.330666   -0.319091    0.000298
C       -2.927811    1.897167   -1.273877
C       -2.932469    1.058494    0.000560
H       -2.944570    1.273810   -2.175467
H       -3.816792    2.549368   -1.306209
H       -2.046237    2.544834   -1.335064
H       -3.824018    0.418465    0.000650
C       -2.927088    1.896518    1.275435
H       -2.045516    2.544207    1.336384
H       -3.816109    2.548623    1.308654
H       -2.943248    1.272692    2.176713
C       -2.736486   -1.943036    0.686960
C       -2.736069   -1.941649   -0.690066
H       -3.511449   -1.434716    1.252484
H       -2.105084   -2.626761    1.246739
H       -3.510695   -1.432213   -1.255041
H       -2.104270   -2.624199   -1.250829

31
Pd-J-s_029, G=-1277.068977 a.u.
C        1.840709    2.103076   -0.326031
C        2.716624    1.096963   -0.253581
S        0.079717    1.919648   -0.511104
S        2.280835   -0.620799   -0.329436
C       -0.493286    3.112643    0.764908
H       -0.044516    4.084860    0.546992
H       -1.576981    3.195452    0.667799
H       -0.221539    2.780416    1.767573
C        3.154452   -1.260967    1.156105
H        2.739177   -0.835369    2.070752
H        3.030744   -2.346387    1.152633
H        4.218780   -1.028801    1.072162
H        2.188039    3.133381   -0.361969
H        3.783258    1.308057   -0.217989
Pd      -0.351289   -0.502019   -0.073177
C       -3.022917    0.558346   -0.943164
C       -2.428839   -0.310773    0.150601
H       -2.744219    0.217529   -1.945396
H       -4.120794    0.508097   -0.877536
H       -2.744511    1.613031   -0.851078
H       -2.787189   -1.337185    0.038654
C       -2.650688    0.166758    1.574922
H       -2.268691    1.176893    1.750490
H       -3.733445    0.195476    1.776126
H       -2.206231   -0.505125    2.316884
C       -0.550581   -2.711261    0.382939
C       -0.671714   -2.560957   -0.980492
H       -1.423612   -2.817142    1.020229
H        0.399401   -2.981888    0.834939
H       -1.643517   -2.530845   -1.463961
H        0.183775   -2.682140   -1.639754

37
Pd-J-s_030, G=-1430.681163 a.u.
C        1.955758   -0.845313   -0.115575
C        2.206702    0.534342   -0.237107
C        3.487735    0.968218   -0.600375
C        4.512440    0.047006   -0.820191
C        4.259672   -1.319804   -0.702708
C        2.982325   -1.765361   -0.361250
H        3.676070    2.030556   -0.722550
H        5.500120    0.399194   -1.101016
H        5.048221   -2.041799   -0.890301
H        2.777219   -2.829367   -0.290828
S        0.343107   -1.529131    0.319072
S        0.927291    1.780234   -0.015787
C        0.499184   -1.673222    2.148859
H        0.694981   -0.702528    2.605169
H       -0.444125   -2.078358    2.520049
H        1.310339   -2.369658    2.371216
C        1.274129    2.393730    1.683387
H        2.287354    2.798743    1.721474
H        0.559990    3.198178    1.877019
H        1.153069    1.604959    2.427472
Pd      -1.234775    0.310320   -0.092225
C       -3.028521   -1.876635    0.897327
C       -2.854617   -1.005908   -0.335569
H       -3.079740   -1.292717    1.823097
H       -3.977822   -2.428122    0.814526
H       -2.237387   -2.628549    0.992274
H       -3.707804   -0.328364   -0.430747
C       -2.637226   -1.770901   -1.631255
H       -1.783555   -2.453697   -1.573706
H       -3.529099   -2.382515   -1.839823
H       -2.493817   -1.109298   -2.492233
C       -2.444753    1.924518   -1.167050
C       -2.676773    2.057138    0.179902
H       -3.137700    1.391419   -1.810904
H       -1.684064    2.517144   -1.667983
H       -3.562781    1.638678    0.648332
H       -2.112509    2.766881    0.778875

23
Pd-J-t_031, G=-960.930982 a.u.
C       -3.134397   -0.503478   -0.000561
H       -4.216014   -0.462944   -0.001156
C       -2.473505   -1.651068   -0.000784
H       -2.920181   -2.637193   -0.001561
F       -1.106750   -1.700810   -0.000020
Cl      -2.351265    1.055530    0.000706
Pd       0.368209    0.293382    0.000168
C        1.999044   -1.583151   -1.288876
C        2.111415   -0.800114    0.000157
H        2.066328   -0.947367   -2.176586
H        2.838965   -2.295065   -1.336191
H        1.082076   -2.182305   -1.337382
H        2.950088   -0.100695    0.000113
C        1.999011   -1.583017    1.289263
H        1.081972   -2.182074    1.337853
H        2.838841   -2.295036    1.336599
H        2.066392   -0.947170    2.176919
C        1.372610    2.134751    0.692917
C        1.372210    2.134254   -0.694556
H        2.257897    1.849076    1.254648
H        0.606763    2.666083    1.253456
H        2.257162    1.848169   -1.256608
H        0.606020    2.665155   -1.255033

23
Pd-J-t_032, G=-899.157869 a.u.
C       -2.859089   -0.704908   -0.000020
H       -3.943393   -0.806161   -0.000017
C       -2.173462   -1.845856    0.000023
H       -2.521744   -2.868604    0.000102
F       -0.766113   -1.817969    0.000006
S       -2.218698    0.928680   -0.000093
Pd       0.181503    0.291620    0.000015
C        2.191814   -1.348718   -1.278882
C        2.099909   -0.526845    0.000020
H        2.150087   -0.720567   -2.176002
H        3.141699   -1.907219   -1.312177
H        1.384386   -2.088188   -1.342959
H        2.844841    0.277117    0.000175
C        2.191625   -1.349039    1.278723
H        1.384234   -2.088577    1.342461
H        3.141542   -1.907484    1.312056
H        2.149692   -0.721125    2.176001
C        0.963232    2.190008    0.696797
C        0.963226    2.190083   -0.696558
H        1.877354    2.002124    1.253116
H        0.147748    2.643146    1.252307
H        1.877339    2.002256   -1.252913
H        0.147716    2.643247   -1.252008

27
Pd-J-t_033, G=-938.818498 a.u.
C       -2.673017    1.211386   -0.322016
H       -3.733894    1.424802   -0.417058
C       -1.825644    2.229495   -0.238382
H       -2.072822    3.284005   -0.255515
F       -0.474228    2.039444   -0.119846
S       -2.179610   -0.494734   -0.398590
C       -3.036401   -1.173331    1.081804
H       -2.837918   -2.247771    1.090357
H       -2.664287   -0.712669    1.997843
H       -4.111731   -1.012421    0.978518
Pd       0.441556   -0.277785   -0.037577
C        2.212367    1.035267    1.644727
C        2.369628    0.384263    0.286071
H        2.028703    0.308347    2.442180
H        3.145947    1.563381    1.897124
H        1.420463    1.795239    1.655230
H        3.046853   -0.472560    0.309227
C        2.649560    1.310725   -0.879036
H        1.900713    2.105214   -0.972527
H        3.617532    1.808618   -0.709819
H        2.724579    0.776724   -1.831123
C        1.205719   -2.087858   -1.069485
C        1.048136   -2.381467    0.276534
H        2.183143   -1.851652   -1.480463
H        0.431538   -2.333628   -1.791894
H        1.898442   -2.390982    0.952836
H        0.150880   -2.876681    0.638374

27
Pd-J-t_034, G=-570.768743 a.u.
C       -2.586980   -1.188999   -0.000201
H       -3.640148   -1.485340   -0.000042
C       -1.544596   -2.257381   -0.000639
H       -1.874136   -3.306291   -0.000949
N       -2.197948    0.028087    0.000091
O       -0.346523   -1.994492   -0.000616
C       -3.187163    1.094529    0.000651
H       -3.020914    1.721280    0.883807
H       -3.022005    1.721146   -0.882817
H       -4.218519    0.724568    0.001294
Pd       0.182228    0.225479    0.000024
C        2.473041   -0.897823   -1.284833
C        2.214251   -0.134566    0.000451
H        2.241026   -0.308520   -2.178074
H        3.544290   -1.148771   -1.334553
H        1.921376   -1.842654   -1.325305
H        2.720918    0.834291    0.000755
C        2.471932   -0.898049    1.285831
H        1.920265   -1.842915    1.325638
H        3.543142   -1.148988    1.336444
H        2.239139   -0.308919    2.178987
C        0.519363    2.309712    0.690527
C        0.519885    2.309323   -0.691703
H        1.447386    2.319010    1.254957
H       -0.377077    2.560751    1.251807
H        1.448330    2.318228   -1.255437
H       -0.376139    2.559963   -1.253824

31
Pd-J-t_035, G=-876.777677 a.u.
C       -2.316543    1.503698    0.328668
H       -3.166486    1.993146    0.799228
C       -1.157713    2.322495    0.025847
H       -1.309707    3.404925   -0.029097
N        0.017951    1.841169   -0.218438
C       -3.878440   -0.865164    0.443186
H       -4.368283   -1.424555   -0.359929
H       -3.631576   -1.574035    1.242713
H       -4.567407   -0.113076    0.836956
C        1.039530    2.781928   -0.677573
H        1.897074    2.766176   -0.000503
H        1.383582    2.477832   -1.671337
H        0.652522    3.805313   -0.735083
P       -2.322589   -0.095648   -0.196673
Pd       0.278916   -0.377495   -0.137292
C        2.318651    0.375599    1.834121
C        2.278940   -0.401793    0.532093
H        1.601626   -0.007485    2.567716
H        3.321106    0.265528    2.277538
H        2.140474    1.446022    1.701498
H        2.436149   -1.464913    0.728717
C        3.220843    0.061273   -0.562960
H        3.103677    1.115927   -0.818206
H        4.254912   -0.066779   -0.205004
H        3.123951   -0.530295   -1.478645
C        0.598805   -2.440216   -0.991189
C        0.148508   -2.606219    0.298347
H        1.655152   -2.509505   -1.232501
H       -0.087006   -2.463583   -1.834088
H        0.830166   -2.812860    1.117919
H       -0.902364   -2.786096    0.503483

27
Pd-J-t_036, G=-893.737551 a.u.
C        1.890843   -2.109907   -0.074372
H        2.415107   -3.064306   -0.122296
C        2.714613   -0.901447   -0.014120
H        3.800865   -1.031919   -0.019634
N        2.173152    0.261290    0.045483
C        3.038612    1.427868    0.117245
H        2.792845    2.103110   -0.709808
H        2.828948    1.960941    1.051868
H        4.103987    1.174993    0.076030
S        0.251524   -2.116376   -0.076438
Pd      -0.188610    0.288557    0.024321
C       -2.593387   -0.678466    1.366899
C       -2.257345    0.014758    0.056302
H       -2.194997   -0.149004    2.239269
H       -3.688537   -0.703405    1.480775
H       -2.246459   -1.716799    1.400178
H       -2.651566    1.034767    0.058595
C       -2.703344   -0.714040   -1.200460
H       -2.365292   -1.755172   -1.231373
H       -3.803885   -0.734183   -1.223893
H       -2.371815   -0.214651   -2.116782
C       -0.500291    2.392132   -0.843615
C       -0.459186    2.508078    0.522551
H       -1.442145    2.343992   -1.381945
H        0.386519    2.547643   -1.452190
H       -1.367662    2.561410    1.115541
H        0.460613    2.768073    1.038936

27
Pd-J-t_037, G=-955.925947 a.u.
C       -2.081964   -2.056374    0.027575
H       -2.567147   -3.015488    0.095100
C       -2.635674   -0.817905    0.031676
H       -3.732233   -0.811991    0.042324
N       -1.997721    0.367217    0.034365
C       -2.821477    1.550328   -0.105800
H       -2.462024    2.366075    0.537106
H       -2.843970    1.940485   -1.138753
H       -3.865840    1.358514    0.184640
Cl      -0.296730   -2.164854    0.002700
Pd       0.167727    0.304287    0.004937
C        2.630022   -0.654624   -1.324367
C        2.246075    0.055806   -0.028871
H        2.290709   -0.105347   -2.210551
H        3.725997   -0.749459   -1.397890
H        2.212778   -1.666170   -1.380895
H        2.690857    1.058622   -0.028535
C        2.688362   -0.683831    1.230965
H        2.270689   -1.695376    1.284026
H        3.786222   -0.782772    1.251417
H        2.391658   -0.154400    2.143998
C        0.472331    2.322621    0.763048
C        0.428702    2.374007   -0.626086
H        1.419121    2.355020    1.293825
H       -0.413478    2.526441    1.356847
H        1.341849    2.443863   -1.209830
H       -0.490417    2.626610   -1.145238

27
Pd-J-t_038, G=-595.553437 a.u.
C        1.580760   -2.305916    0.137897
H        1.776051   -3.364951    0.120671
C        2.401524   -1.243941   -0.001249
H        3.473597   -1.468177    0.021600
N        2.003452    0.040019   -0.181417
C        3.017565    1.060983   -0.042646
H        2.759730    1.946386   -0.638880
H        3.161458    1.403540    0.999721
H        4.000376    0.713248   -0.400678
F        0.181549   -2.033000    0.109819
Pd      -0.127074    0.225667   -0.043806
C       -2.555420   -0.740314    1.235987
C       -2.194932    0.025024   -0.032934
H       -2.338580   -0.160588    2.140860
H       -3.630342   -0.984465    1.251818
H       -2.008108   -1.687970    1.303724
H       -2.674522    1.011635   -0.031209
C       -2.531393   -0.726245   -1.317082
H       -1.990579   -1.678957   -1.378552
H       -3.607239   -0.964271   -1.360473
H       -2.290028   -0.140689   -2.212014
C       -0.307457    2.310215   -0.535841
C       -0.283694    2.189194    0.853965
H       -1.243090    2.475833   -1.062466
H        0.596912    2.551806   -1.086564
H       -1.201013    2.245034    1.432996
H        0.640967    2.324752    1.407501

35
Pd-J-t_039, G=-630.229398 a.u.
C       -1.081573    2.255659   -0.079675
H       -1.185339    3.344924   -0.109987
C       -2.222919    1.530424   -0.074034
H       -3.210024    1.985331   -0.133056
N        0.187914    1.762369   -0.070736
N       -2.165099    0.080852   -0.010551
C        1.229629    2.750375    0.128682
H        2.157828    2.461932   -0.370538
H        0.930827    3.722287   -0.293860
H        1.468761    2.921356    1.192743
C       -2.833158   -0.499174   -1.193767
H       -2.836282   -1.593751   -1.137042
H       -3.879309   -0.159881   -1.261226
H       -2.303592   -0.183555   -2.095204
C       -2.830029   -0.395112    1.220590
H       -3.876968   -0.054320    1.259830
H       -2.828863   -1.490538    1.259991
H       -2.299785    0.000223    2.089488
Pd       0.190469   -0.307451    0.007099
C        2.945170    0.043185    1.205070
C        2.265761   -0.550851   -0.024737
H        2.538490   -0.380555    2.130620
H        4.023391   -0.187875    1.183969
H        2.848302    1.128602    1.266289
H        2.393565   -1.638770    0.026285
C        2.832219   -0.082548   -1.362354
H        2.650000    0.977924   -1.554488
H        3.923491   -0.239545   -1.388238
H        2.400149   -0.645537   -2.197665
C        0.018404   -2.436146   -0.601858
C        0.030030   -2.373476    0.780676
H        0.914681   -2.681294   -1.163376
H       -0.913892   -2.519225   -1.150970
H        0.935086   -2.571657    1.346738
H       -0.892996   -2.409884    1.350602

31
Pd-J-t_040, G=-610.804350 a.u.
C       -1.492853    2.209514    0.356305
H       -1.721581    3.239425    0.598346
C       -2.380916    1.214691    0.136140
H       -3.438779    1.458566    0.276978
N       -2.046283   -0.041783   -0.261638
C       -3.108683   -1.022928   -0.230462
H       -2.926298   -1.820379   -0.962245
H       -3.240226   -1.510713    0.755416
H       -4.080669   -0.573867   -0.489789
O       -0.108995    1.904258    0.274999
C        0.619543    2.917868   -0.426690
H        0.465229    3.883641    0.070891
H        1.677809    2.660766   -0.382080
H        0.286221    2.989354   -1.468751
Pd       0.053823   -0.369088   -0.033896
C        2.637977    0.294264    1.281042
C        2.147662   -0.492714    0.068390
H        2.261738   -0.135204    2.217139
H        3.739476    0.287893    1.335652
H        2.321722    1.342980    1.258509
H        2.407111   -1.549442    0.213054
C        2.741923   -0.029224   -1.260145
H        2.452807    0.996778   -1.517729
H        3.844546   -0.047773   -1.228117
H        2.429518   -0.673996   -2.090280
C        0.004025   -2.471391   -0.504787
C       -0.090937   -2.337662    0.879334
H        0.943897   -2.752058   -0.971195
H       -0.885989   -2.612113   -1.109969
H        0.774779   -2.493454    1.516374
H       -1.057692   -2.348457    1.373734

35
Pd-J-t_041, G=-916.877593 a.u.
C       -1.139407    2.502319   -0.211223
H       -1.783951    3.384269   -0.325829
C        0.228938    2.711224   -0.188205
H        0.643834    3.712868   -0.241807
N       -1.747083    1.320677   -0.101648
C       -3.188319    1.291427   -0.225598
H       -3.655636    0.712658    0.585030
H       -3.620899    2.302951   -0.184323
H       -3.521397    0.840506   -1.175949
C        2.215320    1.478852    1.583449
H        2.905882    0.645408    1.739021
H        2.787615    2.413131    1.539777
H        1.525271    1.531610    2.429884
C        2.562468    1.277130   -1.260101
H        3.116740    2.222347   -1.221905
H        3.264693    0.451733   -1.104878
H        2.109081    1.177297   -2.249979
P        1.228317    1.279373    0.024718
Pd      -0.405972   -0.420464    0.035485
C        2.144438   -2.024187    0.893569
C        0.926335   -2.054247   -0.026487
H        1.873842   -1.797018    1.931175
H        2.654670   -3.002011    0.892800
H        2.886809   -1.284650    0.571795
H        0.292540   -2.888062    0.305724
C        1.315806   -2.305346   -1.485128
H        1.947218   -1.503218   -1.883970
H        1.886507   -3.244716   -1.583116
H        0.440440   -2.388222   -2.140848
C       -2.166378   -1.930771   -0.279263
C       -2.010551   -1.749448    1.064662
H       -1.711371   -2.773670   -0.790309
H       -2.876575   -1.342274   -0.850126
H       -1.432798   -2.443452    1.667382
H       -2.584840   -1.003190    1.604865

31
Pd-J-t_042, G=-933.813282 a.u.
C        2.012227    1.767048   -0.717565
H        2.534800    2.623663   -1.122981
C        2.612392    0.549135   -0.497722
H        3.692171    0.492772   -0.689897
N        2.000768   -0.566925   -0.090696
C        2.829267   -1.706271    0.237612
H        2.897553   -1.879234    1.325411
H        2.441856   -2.634053   -0.208765
H        3.859306   -1.581418   -0.130803
S        0.302264    1.947897   -0.360477
C        0.308256    2.629356    1.366591
H        0.733224    3.635328    1.324440
H       -0.717906    2.678774    1.737418
H        0.918138    1.992498    2.009035
Pd      -0.176289   -0.420511    0.014563
C       -2.647090    0.112930   -1.540949
C       -2.260849   -0.170330   -0.089625
H       -2.284879   -0.663091   -2.225990
H       -3.743784    0.158799   -1.649492
H       -2.244779    1.072329   -1.885338
H       -2.675252   -1.143410    0.205601
C       -2.803067    0.882588    0.872923
H       -2.509195    1.896227    0.577407
H       -3.905379    0.862921    0.881435
H       -2.468347    0.716350    1.904127
C       -0.436782   -2.391425    1.042797
C       -0.503141   -2.612076   -0.314994
H       -1.338150   -2.309024    1.642941
H        0.494378   -2.517573    1.586127
H       -1.457474   -2.710571   -0.822765
H        0.374124   -2.911406   -0.879745

31
Pd-J-t_043, G=-995.603756 a.u.
C        1.950849    2.076481   -0.402221
H        2.402625    3.022701   -0.670712
C        2.610836    0.928370   -0.311421
H        3.680751    0.947673   -0.530148
N        2.056365   -0.338997    0.089740
C        2.423697   -0.588717    1.515818
H        2.024158   -1.558134    1.823239
H        3.514013   -0.599286    1.650657
H        1.994117    0.192480    2.146096
C        2.629006   -1.404830   -0.771464
H        2.230809   -2.373794   -0.461118
H        2.358769   -1.218620   -1.813383
H        3.724611   -1.441094   -0.688225
Cl       0.227848    2.222916   -0.076794
Pd      -0.388079   -0.307533   -0.001064
C       -2.848308    0.823995   -1.117992
C       -2.440317    0.021510    0.103474
H       -2.607861    0.313237   -2.056151
H       -3.940822    0.960738   -1.097655
H       -2.400927    1.822472   -1.140923
H       -2.910249   -0.965163    0.092467
C       -2.647816    0.698533    1.446802
H       -2.194944    1.694268    1.497718
H       -3.729298    0.830824    1.608791
H       -2.275162    0.098181    2.284129
C       -0.724646   -2.461287    0.394672
C       -0.809956   -2.263002   -0.972414
H       -1.615798   -2.549492    1.009391
H        0.196434   -2.812791    0.851970
H       -1.771027   -2.179449   -1.470713
H        0.043403   -2.441155   -1.620698

31
Pd-J-t_044, G=-635.241333 a.u.
C       -1.587917    2.274027   -0.244902
H       -1.829903    3.317928   -0.394803
C       -2.434910    1.258542   -0.169634
H       -3.500582    1.472145   -0.265418
N       -2.045199   -0.114142    0.049564
C       -2.645301   -0.960665   -1.015176
H       -2.376787   -2.005180   -0.836613
H       -3.741776   -0.880894   -1.018345
H       -2.263229   -0.649216   -1.989772
C       -2.549354   -0.548538    1.382917
H       -2.277893   -1.594659    1.545524
H       -2.096730    0.066170    2.163761
H       -3.642969   -0.457755    1.444604
F       -0.232143    2.081068   -0.128031
Pd       0.365804   -0.239886    0.012493
C        2.494119    0.946361    1.386486
C        2.383415    0.177714    0.083418
H        2.288544    0.321975    2.262067
H        3.524492    1.321126    1.493018
H        1.841051    1.827247    1.410319
H        2.948163   -0.757428    0.112435
C        2.656488    0.966645   -1.182494
H        2.016698    1.851980   -1.269384
H        3.696142    1.329141   -1.159060
H        2.547700    0.359133   -2.086398
C        0.815640   -2.223367   -0.851072
C        0.741209   -2.344799    0.528748
H        1.773935   -2.159133   -1.358136
H       -0.036980   -2.459906   -1.481992
H        1.639309   -2.386153    1.138740
H       -0.170833   -2.687917    1.010375

31
Pd-J-t_045, G=-610.848028 a.u.
C       -1.057015    2.286585   -0.002436
H       -1.166995    3.377822   -0.003807
C       -2.173728    1.527799   -0.001751
H       -3.175300    1.956458   -0.002366
O        0.188028    1.855238   -0.001615
N       -2.072395    0.074335    0.000354
C       -2.709733   -0.487248   -1.207183
H       -2.205387   -0.096845   -2.093650
H       -2.637207   -1.581163   -1.200363
H       -3.776247   -0.214376   -1.259043
C       -2.708731   -0.483582    1.210156
H       -2.203588   -0.090548    2.095002
H       -3.775177   -0.210459    1.262093
H       -2.636285   -1.577512    1.206616
Pd       0.278861   -0.203661    0.000304
C        2.747612    0.701617    1.274968
C        2.343216   -0.028694    0.000902
H        2.480245    0.136631    2.175969
H        3.839396    0.853812    1.293465
H        2.266423    1.682603    1.327294
H        2.747700   -1.049134    0.001720
C        2.749064    0.700242   -1.273470
H        2.267694    1.681044   -1.327510
H        3.840833    0.852666   -1.290776
H        2.482933    0.134186   -2.174164
C        0.416581   -2.286316   -0.693263
C        0.415290   -2.287612    0.690690
H        1.341695   -2.373294   -1.255440
H       -0.494075   -2.477197   -1.254193
H        1.339365   -2.375661    1.254421
H       -0.496412   -2.479618    1.249529

35
Pd-J-t_046, G=-650.500208 a.u.
C       -1.409973    2.184276   -0.426991
H       -1.638255    3.204272   -0.721696
C       -2.349161    1.245316   -0.349002
H       -3.378190    1.505400   -0.594315
O       -0.080128    1.932844   -0.164359
N       -2.090153   -0.111172    0.075397
C       -2.823865   -1.046866   -0.810951
H       -2.480771   -0.921372   -1.840372
H       -2.643150   -2.075748   -0.488385
H       -3.906869   -0.861174   -0.773630
C        0.686761    3.123336    0.133510
H        0.572140    3.845707   -0.680281
H        0.350602    3.556964    1.079840
H        1.728850    2.822714    0.208231
C       -2.553847   -0.283441    1.481184
H       -2.372919   -1.313268    1.800519
H       -2.001788    0.396638    2.133005
H       -3.628200   -0.071856    1.572799
Pd       0.275123   -0.395951   -0.003693
C        2.708583    0.216729    1.387287
C        2.347352   -0.395315    0.043466
H        2.383473   -0.408617    2.225212
H        3.803413    0.310422    1.459788
H        2.298187    1.221834    1.531556
H        2.679180   -1.436290    0.008115
C        2.821103    0.345337   -1.195459
H        2.422992    1.362100   -1.269234
H        3.918381    0.431518   -1.168618
H        2.561399   -0.187617   -2.115747
C        0.376428   -2.420514   -0.873861
C        0.297435   -2.531971    0.506543
H        1.325138   -2.516861   -1.392881
H       -0.510039   -2.507934   -1.495030
H        1.181417   -2.727216    1.106813
H       -0.653442   -2.721763    0.996924

39
Pd-J-t_047, G=-956.544355 a.u.
C        1.111314    2.372209    0.193431
H        1.167915    3.458808    0.291411
C        2.210021    1.623162    0.274552
H        3.165241    2.119204    0.441923
N       -0.239050    1.885881   -0.068886
P        2.121208   -0.179930    0.099724
C       -1.140681    2.573597    0.897691
H       -1.036825    3.664433    0.814321
H       -2.174663    2.306686    0.687859
H       -0.884915    2.268117    1.914175
C       -0.585977    2.314143   -1.461424
H       -1.613271    2.028095   -1.683268
H       -0.487081    3.403526   -1.567202
H        0.087915    1.824953   -2.166673
C        3.024473   -0.810295    1.586122
H        3.124565   -1.898988    1.522017
H        4.026280   -0.373860    1.659411
H        2.462478   -0.568226    2.492671
C        3.297099   -0.552520   -1.280180
H        4.290659   -0.136502   -1.082061
H        3.392657   -1.637338   -1.396758
H        2.917681   -0.135969   -2.217666
Pd      -0.374549   -0.475463   -0.039672
C       -3.309270    0.130792   -0.851106
C       -2.486642   -0.702160    0.118530
H       -2.990362   -0.002631   -1.890960
H       -4.361055   -0.190019   -0.797152
H       -3.305353    1.200232   -0.620481
H       -2.636171   -1.755660   -0.132273
C       -2.815347   -0.492512    1.591371
H       -2.649651    0.534713    1.928951
H       -3.881150   -0.711897    1.763444
H       -2.243945   -1.160676    2.245694
C       -0.270412   -2.710742    0.192344
C       -0.372470   -2.427233   -1.154691
H       -1.139166   -3.004386    0.773253
H        0.692321   -2.912505    0.651301
H       -1.322859   -2.486722   -1.675522
H        0.510580   -2.374946   -1.785000

31
Pd-J-t_048, G=-933.837063 a.u.
C       -1.578137    2.246918   -0.152686
H       -1.945101    3.268448   -0.243282
C       -2.475908    1.255335   -0.126290
H       -3.548982    1.451103   -0.184935
N       -2.108647   -0.143355    0.029385
C       -2.717850   -0.928601   -1.063333
H       -2.498114   -1.992271   -0.926962
H       -3.812872   -0.805593   -1.083067
H       -2.308458   -0.593298   -2.018916
C       -2.618469   -0.619060    1.336185
H       -2.402965   -1.684745    1.459625
H       -2.129973   -0.057818    2.135180
H       -3.708312   -0.477364    1.413070
S        0.164694    2.086088   -0.048122
Pd       0.294720   -0.269275    0.002342
C        2.856767    0.540674    1.332738
C        2.385823   -0.144272    0.053708
H        2.446943    0.061474    2.229164
H        3.956094    0.484839    1.401029
H        2.573533    1.597084    1.360605
H        2.694249   -1.196594    0.085916
C        2.937351    0.491221   -1.217884
H        2.646777    1.542055   -1.308695
H        4.039143    0.445311   -1.210105
H        2.592354   -0.028174   -2.119274
C        0.486130   -2.372326   -0.779207
C        0.414271   -2.447601    0.594141
H        1.438899   -2.397102   -1.298605
H       -0.390727   -2.531933   -1.399135
H        1.307723   -2.533022    1.205005
H       -0.521778   -2.673394    1.095701

35
Pd-J-t_049, G=-973.491963 a.u.
C       -1.557641    2.222513    0.131052
H       -1.840837    3.259949    0.285991
C       -2.453142    1.243347    0.244446
H       -3.484395    1.486845    0.508885
N       -2.177031   -0.150476   -0.011803
C       -2.715548   -0.500682   -1.358601
H       -2.545485   -1.562686   -1.550655
H       -3.795062   -0.304120   -1.419125
H       -2.202835    0.087197   -2.122276
C       -2.852743   -0.970069    1.024590
H       -2.681311   -2.029472    0.819524
H       -2.449795   -0.721136    2.009016
H       -3.938082   -0.793356    1.028658
S        0.110607    1.954677   -0.422018
C        1.024539    3.012852    0.769787
H        0.935787    2.631967    1.787780
H        2.068918    3.028678    0.453993
H        0.620245    4.025741    0.700504
Pd       0.251074   -0.485499   -0.025029
C        2.966740   -0.090093    1.113663
C        2.336521   -0.614982   -0.165435
H        2.607986   -0.612402    2.006470
H        4.055773   -0.245580    1.064305
H        2.805676    0.981698    1.257542
H        2.514937   -1.690299   -0.251176
C        2.790474    0.072666   -1.443617
H        2.705170    1.163242   -1.394283
H        3.852404   -0.161939   -1.614868
H        2.240363   -0.274302   -2.324855
C        0.104914   -2.720468   -0.374876
C        0.300233   -2.522478    0.971762
H        0.925152   -2.977120   -1.038625
H       -0.891802   -2.862019   -0.782256
H        1.285161   -2.614025    1.418432
H       -0.533944   -2.501043    1.666653

27
Pd-J-t_050, G=-857.374086 a.u.
C       -1.253375    2.337074   -0.001983
H       -1.386302    3.428648   -0.003931
C       -2.449110    1.506962    0.002238
H       -3.412951    2.010517    0.007847
O       -0.090230    1.901626   -0.003433
P       -2.249751   -0.165084   -0.003682
C       -3.934904   -0.910434    0.005994
H       -4.722680   -0.153201    0.013747
H       -4.048173   -1.549277   -0.877849
H       -4.035538   -1.554030    0.887943
Pd       0.396241   -0.292994   -0.002193
C        2.638488    0.979049    1.290871
C        2.421821    0.210624    0.003934
H        2.426146    0.377870    2.181028
H        3.699882    1.269617    1.345450
H        2.048341    1.899069    1.326860
H        2.956287   -0.742763    0.005407
C        2.644912    0.978692   -1.282116
H        2.054285    1.898263   -1.321710
H        3.706368    1.270100   -1.330961
H        2.437998    0.376997   -2.173210
C        0.877737   -2.370126   -0.689182
C        0.874175   -2.369449    0.690283
H        1.805207   -2.307481   -1.251231
H        0.000716   -2.676286   -1.253072
H        1.798679   -2.306293    1.257124
H       -0.005733   -2.675149    1.249900

23
Pd-J-t_051, G=-874.315719 a.u.
C        2.071914   -1.835654    0.000814
H        2.547163   -2.827187    0.001332
C        2.969300   -0.641594    0.000617
H        4.042623   -0.834662    0.001348
O        0.848650   -1.750779    0.000572
S        2.395499    0.882375   -0.000646
Pd      -0.219952    0.277710   -0.000357
C       -2.133250   -1.412694    1.286696
C       -2.094091   -0.614321   -0.000189
H       -2.060402   -0.780800    2.177778
H       -3.102601   -1.933475    1.341792
H       -1.355518   -2.181981    1.324512
H       -2.828521    0.194879   -0.000309
C       -2.132578   -1.412441   -1.287274
H       -1.354782   -2.181683   -1.324890
H       -3.101851   -1.933321   -1.342916
H       -2.059431   -0.780370   -2.178212
C       -1.101398    2.213128   -0.689445
C       -1.101393    2.212274    0.691627
H       -1.998579    1.974243   -1.253588
H       -0.300003    2.687386   -1.250494
H       -1.998535    1.972609    1.255488
H       -0.299958    2.685756    1.253271

23
Pd-J-t_052, G=-936.551649 a.u.
C        2.776906   -1.083943   -0.001109
H        3.823009   -1.348108   -0.001624
C        1.733246   -1.937157   -0.001920
H        1.999676   -3.002297   -0.003448
O        0.445922   -1.690933   -0.001418
Cl       2.489863    0.676067    0.001352
Pd      -0.182185    0.283686    0.000804
C       -2.306660   -1.228430    1.277701
C       -2.120817   -0.426041    0.000588
H       -2.189292   -0.610429    2.174663
H       -3.323523   -1.653174    1.298555
H       -1.590726   -2.053428    1.324494
H       -2.754955    0.467827    0.000933
C       -2.307533   -1.227954   -1.276702
H       -1.591415   -2.052722   -1.324443
H       -3.324335   -1.652860   -1.296947
H       -2.190984   -0.609504   -2.173462
C       -0.804730    2.273615   -0.694727
C       -0.805376    2.276002    0.690019
H       -1.724963    2.151626   -1.258879
H        0.045050    2.655415   -1.254646
H       -1.726140    2.156038    1.253725
H        0.043848    2.659848    1.249377

23
Pd-J-t_053, G=-576.179582 a.u.
C        2.924671   -0.491001    0.000063
H        4.002459   -0.439911    0.000176
C        2.122410   -1.565894   -0.000063
H        2.612035   -2.545977   -0.000017
O        0.799445   -1.583840   -0.000063
F        2.333091    0.785421   -0.000087
Pd      -0.030357    0.301662   -0.000002
C       -2.006331   -1.385691    1.276829
C       -1.891881   -0.568687    0.000056
H       -1.944611   -0.760258    2.174116
H       -2.981485   -1.898935    1.296551
H       -1.218965   -2.142949    1.323150
H       -2.601501    0.266866    0.000168
C       -2.006465   -1.385477   -1.276849
H       -1.219143   -2.142769   -1.323346
H       -2.981652   -1.898655   -1.296595
H       -1.944765   -0.759900   -2.174037
C       -0.775518    2.244372   -0.692493
C       -0.775395    2.244363    0.692617
H       -1.687539    2.073771   -1.257601
H        0.053151    2.674287   -1.250249
H       -1.687298    2.073752    1.257908
H        0.053420    2.674229    1.250199

27
Pd-J-t_054, G=-591.432074 a.u.
C       -1.365691   -2.161331   -0.113129
H       -1.548729   -3.239887   -0.167834
C       -2.422388   -1.337886   -0.245036
H       -3.443875   -1.651401   -0.431887
O       -0.101539   -1.808007    0.061760
O       -2.200925    0.058750   -0.271143
C       -3.113967    0.784248    0.550585
H       -4.145282    0.594985    0.224952
H       -3.011703    0.499103    1.605227
H       -2.894293    1.847794    0.424177
Pd       0.153525    0.228190   -0.050082
C        2.626103   -0.901905   -1.080012
C        2.182952   -0.073936    0.117671
H        2.457886   -0.378531   -2.028120
H        3.705199   -1.114223   -1.005977
H        2.090374   -1.854763   -1.109489
H        2.639902    0.922947    0.090814
C        2.435622   -0.746886    1.458890
H        1.886544   -1.690281    1.527158
H        3.510525   -0.965023    1.568684
H        2.141133   -0.110519    2.301170
C        0.323313    2.350342    0.494387
C        0.411478    2.238938   -0.883447
H        1.211297    2.465536    1.109161
H       -0.616967    2.605302    0.976639
H        1.371502    2.264874   -1.390921
H       -0.460511    2.391886   -1.514377

31
Pd-J-t_055, G=-897.488953 a.u.
C        0.797874    2.411974   -0.000865
H        0.757216    3.510618   -0.001520
C        2.023011    1.804177   -0.000650
H        2.930794    2.402546   -0.001120
O       -0.379397    1.849002   -0.000351
C        3.085955   -0.517994    1.431718
H        2.603509   -0.216083    2.365967
H        3.202447   -1.608074    1.434324
H        4.081513   -0.060991    1.388206
C        3.082227   -0.519832   -1.433137
H        2.597501   -0.218630   -2.366434
H        4.078106   -0.063247   -1.392672
H        3.198219   -1.609977   -1.434961
P        2.031729    0.022745    0.000339
Pd      -0.472587   -0.247223    0.000593
C       -2.945649    0.719152   -1.274236
C       -2.558591   -0.019123    0.000063
H       -2.695776    0.145509   -2.175278
H       -4.032571    0.905293   -1.295070
H       -2.437646    1.686728   -1.330083
H       -2.985793   -1.030739    0.000381
C       -2.945693    0.719902    1.273927
H       -2.437742    1.687538    1.329218
H       -4.032626    0.906004    1.294625
H       -2.695830    0.146794    2.175314
C       -0.688441   -2.338470    0.690845
C       -0.688652   -2.337958   -0.690994
H       -1.617647   -2.380439    1.251284
H        0.215326   -2.558090    1.251219
H       -1.617993   -2.379587   -1.251221
H        0.214986   -2.557086   -1.251785

27
Pd-J-t_056, G=-914.433127 a.u.
C        2.353401    1.520350   -0.356208
H        3.308278    1.996942   -0.546713
C        1.218098    2.242555   -0.148124
H        1.313064    3.337402   -0.144650
O        0.001834    1.810812    0.046504
S        2.279430   -0.245095   -0.444314
C        2.940443   -0.777776    1.193884
H        2.342731   -0.353735    2.003253
H        2.905406   -1.871251    1.232122
H        3.979296   -0.451520    1.286736
Pd      -0.303616   -0.243115   -0.093270
C       -2.811160    1.010863   -0.923702
C       -2.322252    0.135672    0.221251
H       -2.732923    0.504345   -1.892811
H       -3.871870    1.270044   -0.771924
H       -2.238305    1.941428   -0.971836
H       -2.822999   -0.840299    0.203187
C       -2.458011    0.782341    1.592182
H       -1.869904    1.703067    1.646506
H       -3.512803    1.039563    1.783529
H       -2.132933    0.113385    2.397689
C       -0.569612   -2.377837    0.391394
C       -0.759125   -2.212867   -0.968842
H       -1.412622   -2.449432    1.072493
H        0.386464   -2.711215    0.785530
H       -1.756647   -2.147588   -1.393455
H        0.045863   -2.402617   -1.673227

27
Pd-J-t_057, G=-976.195037 a.u.
C       -2.306869   -1.885745    0.000341
H       -2.865044   -2.810847    0.000956
C       -2.866088   -0.677957    0.001701
H       -3.949419   -0.588294    0.003472
O       -2.158882    0.486330    0.001289
C       -2.966589    1.686310    0.000544
H       -3.588494    1.720554    0.899572
H       -2.273134    2.526224    0.001195
H       -3.586899    1.720530   -0.899582
Cl      -0.563366   -2.123959   -0.002664
Pd       0.332280    0.320922    0.000291
C        2.577305   -0.937556   -1.287252
C        2.344062   -0.175545    0.001171
H        2.318609   -0.353104   -2.175990
H        3.652266   -1.168382   -1.357851
H        2.042064   -1.891574   -1.321564
H        2.877275    0.777976    0.000731
C        2.575416   -0.935485    1.291164
H        2.039343   -1.889002    1.326554
H        3.650118   -1.167080    1.363261
H        2.316323   -0.349257    2.178621
C        0.793471    2.373306    0.689690
C        0.793199    2.371431   -0.695073
H        1.721652    2.342350    1.253213
H       -0.087667    2.668182    1.254715
H        1.721159    2.338783   -1.258869
H       -0.088191    2.664652   -1.260565

27
Pd-J-t_058, G=-615.828310 a.u.
C       -1.907606   -2.135044   -0.057919
H       -2.210748   -3.170463   -0.100415
C       -2.690335   -1.062793   -0.080908
H       -3.769216   -1.166862   -0.140990
O       -2.178019    0.206536   -0.059958
C       -3.144469    1.254348    0.174137
H       -3.563157    1.165518    1.180902
H       -2.607010    2.197059    0.074792
H       -3.937854    1.204714   -0.577626
F       -0.535109   -1.981581    0.014346
Pd       0.280014    0.268244   -0.008769
C        2.407770   -1.123771   -1.218239
C        2.253431   -0.299065    0.042463
H        2.304304   -0.525015   -2.128252
H        3.420498   -1.557262   -1.229216
H        1.705811   -1.964391   -1.256216
H        2.869466    0.603128    0.028378
C        2.352072   -1.046128    1.356086
H        1.645801   -1.882195    1.415676
H        3.361328   -1.480739    1.435263
H        2.214214   -0.393211    2.223338
C        0.754925    2.325613    0.603129
C        0.769569    2.266855   -0.783533
H        1.677921    2.310521    1.176158
H       -0.126981    2.664690    1.141801
H        1.704593    2.202711   -1.333193
H       -0.101625    2.554412   -1.367762

35
Pd-J-t_059, G=-937.140316 a.u.
C        1.277467    2.493445    0.000483
H        1.441633    3.569348    0.000756
C        2.293824    1.623430    0.000272
H        3.301611    2.032923    0.000376
O       -0.043407    2.129176    0.000411
C        3.026646   -0.761078    1.445249
H        2.581764   -0.394916    2.374898
H        3.029897   -1.856142    1.467735
H        4.063061   -0.412269    1.386162
C       -0.950942    3.255473    0.000077
H       -0.797539    3.860865    0.898439
H       -0.797885    3.860065   -0.898884
H       -1.960360    2.851085    0.000472
C        3.028087   -0.760432   -1.444916
H        3.031248   -1.855482   -1.468006
H        2.584250   -0.393727   -2.374851
H        4.064470   -0.411753   -1.384504
P        2.037215   -0.165438   -0.000208
Pd      -0.473412   -0.464235   -0.000223
C       -2.910568    0.293800   -1.297441
C       -2.559897   -0.413736   -0.000192
H       -2.712772   -0.334506   -2.171761
H       -3.984521    0.538791   -1.308909
H       -2.373440    1.239993   -1.432529
H       -2.949626   -1.434838   -0.000360
C       -2.911137    0.293552    1.297033
H       -2.374608    1.240056    1.432215
H       -3.985253    0.537822    1.308368
H       -2.713061   -0.334657    2.171362
C       -0.601704   -2.568475    0.693687
C       -0.601508   -2.568821   -0.692988
H       -1.526105   -2.677280    1.253163
H        0.313530   -2.733401    1.254441
H       -1.525767   -2.677880   -1.252654
H        0.313866   -2.734077   -1.253411

27
Pd-J-t_060, G=-914.425709 a.u.
C       -1.872570   -2.078442   -0.097071
H       -2.320525   -3.067205   -0.164968
C       -2.688305   -1.024899   -0.193100
H       -3.763985   -1.092828   -0.334311
O       -2.187724    0.279237   -0.204082
C       -3.072448    1.237975    0.374404
H       -3.188423    1.069314    1.451948
H       -2.643193    2.225380    0.195053
H       -4.055730    1.185831   -0.110262
S       -0.123120   -2.047599    0.100239
Pd       0.199553    0.286825   -0.023395
C        2.756156   -0.672620   -1.208134
C        2.263753    0.057427    0.035278
H        2.419475   -0.186584   -2.130293
H        3.858871   -0.676106   -1.217907
H        2.414216   -1.711102   -1.232635
H        2.614460    1.096238    0.007366
C        2.701062   -0.585606    1.344829
H        2.354785   -1.619939    1.428651
H        3.802328   -0.592761    1.399779
H        2.329844   -0.035614    2.216256
C        0.367236    2.450636    0.568658
C        0.372565    2.381118   -0.808475
H        1.289220    2.543370    1.134490
H       -0.544121    2.660259    1.121753
H        1.298762    2.420051   -1.373853
H       -0.538421    2.521887   -1.384376

31
Pd-J-t_061, G=-954.085987 a.u.
C       -2.172344    1.603849    0.662205
H       -2.729334    2.449149    1.051200
C       -2.776922    0.419807    0.517575
H       -3.826442    0.290789    0.774359
O       -2.143672   -0.694696    0.059689
C       -2.987144   -1.852311   -0.131899
H       -3.756950   -1.637508   -0.878475
H       -2.339302   -2.649767   -0.494040
H       -3.444123   -2.147598    0.817290
S       -0.451212    1.894116    0.309252
C       -0.565390    2.700321   -1.346627
H       -1.110325    3.639683   -1.230918
H        0.453231    2.910239   -1.678162
H       -1.071443    2.047649   -2.058550
Pd       0.329928   -0.430208   -0.036519
C        2.561915    0.348580    1.641293
C        2.351712    0.016770    0.175544
H        2.224128   -0.450927    2.308590
H        3.641622    0.479184    1.816646
H        2.069893    1.281404    1.932870
H        2.834106   -0.928543   -0.086436
C        2.757980    1.101320   -0.802682
H        2.362297    2.083293   -0.524754
H        3.855805    1.185113   -0.791378
H        2.467071    0.872503   -1.833274
C        0.787371   -2.361955   -1.116040
C        0.771170   -2.634562    0.231867
H        1.718938   -2.207337   -1.652896
H       -0.094059   -2.511452   -1.735240
H        1.689819   -2.705687    0.806690
H       -0.122965   -3.009824    0.723367

27
Pd-J-t_062, G=-1180.344257 a.u.
C       -1.570994    2.353879    0.051814
H       -1.880703    3.399570    0.079795
C       -2.600818    1.364404    0.096731
H       -3.625471    1.706454    0.228850
S        0.071813    2.099091   -0.029002
P       -2.202662   -0.270641   -0.101728
C       -3.763530   -1.229295    0.097510
H       -4.636240   -0.578118    0.192458
H       -3.894244   -1.895701   -0.762458
H       -3.685145   -1.859703    0.992146
Pd       0.360596   -0.342508   -0.068642
C        2.819140    0.651791    1.359921
C        2.456348   -0.044664    0.061978
H        2.410221    0.142091    2.238309
H        3.915677    0.644694    1.463570
H        2.500345    1.698075    1.385258
H        2.813524   -1.077505    0.070613
C        2.892170    0.653498   -1.213078
H        2.567340    1.697521   -1.263006
H        3.993765    0.659438   -1.244025
H        2.551747    0.136135   -2.116551
C        0.695505   -2.570408   -0.612924
C        0.658319   -2.497140    0.754089
H        1.636857   -2.579709   -1.155152
H       -0.189294   -2.822977   -1.190446
H        1.566762   -2.445601    1.346594
H       -0.258481   -2.687510    1.305273

31
Pd-J-t_063, G=-1282.244685 a.u.
C       -1.642814    2.469777   -0.034223
H       -1.908328    3.520795   -0.049888
C       -2.497159    1.451891   -0.009456
H       -3.556620    1.710589   -0.004279
P       -2.014493   -0.311312    0.016578
C       -2.963850   -1.003032   -1.413000
H       -2.852518   -2.092463   -1.428091
H       -4.030012   -0.764361   -1.340786
H       -2.569994   -0.601533   -2.351053
C       -2.943516   -0.954476    1.481711
H       -2.830400   -2.042592    1.532827
H       -2.536818   -0.521306    2.399969
H       -4.010837   -0.719021    1.416244
Cl       0.117271    2.278881   -0.047222
Pd       0.549112   -0.346058    0.004204
C        2.938892    0.627152    1.342919
C        2.636061   -0.080951    0.033829
H        2.583641    0.067849    2.215720
H        4.031014    0.723677    1.450709
H        2.524763    1.639760    1.386524
H        3.073865   -1.082533    0.029948
C        3.011486    0.667473   -1.233067
H        2.610027    1.685548   -1.262971
H        4.108402    0.754952   -1.282472
H        2.694018    0.142850   -2.140939
C        0.908226   -2.418492   -0.765827
C        0.883070   -2.472762    0.615374
H        1.846866   -2.397521   -1.311301
H        0.023862   -2.648204   -1.353062
H        1.801622   -2.497094    1.194202
H       -0.020302   -2.751505    1.149858

31
Pd-J-t_064, G=-1220.476926 a.u.
C       -1.285510    2.492823   -0.000207
H       -1.463790    3.569341   -0.000261
C       -2.342722    1.651318   -0.000027
H       -3.360932    2.038752   -0.000023
P       -2.026366   -0.119248    0.000121
C       -2.997294   -0.781788   -1.436853
H       -2.951577   -1.876696   -1.454271
H       -4.048996   -0.477707   -1.385720
H       -2.564731   -0.401125   -2.366722
C       -2.999155   -0.781860    1.435786
H       -2.953573   -1.876771    1.453169
H       -2.567790   -0.401321    2.366263
H       -4.050758   -0.477667    1.383287
S        0.418534    2.083828   -0.000063
Pd       0.452903   -0.299162    0.000304
C        3.109501    0.443013    1.274825
C        2.578959   -0.205563    0.000047
H        2.728749   -0.051948    2.176291
H        4.210590    0.380539    1.304522
H        2.837420    1.501471    1.338904
H        2.864366   -1.265859    0.000426
C        3.109179    0.442117   -1.275317
H        2.836908    1.500484   -1.340120
H        4.210272    0.379805   -1.305183
H        2.728337   -0.053569   -2.176349
C        0.584064   -2.461147   -0.687519
C        0.583859   -2.461324    0.687710
H        1.509878   -2.512302   -1.251862
H       -0.326708   -2.639542   -1.251205
H        1.509513   -2.512584    1.252313
H       -0.327070   -2.639886    1.251083

35
Pd-J-t_065, G=-1260.129931 a.u.
C       -1.245390    2.485834   -0.242526
H       -1.348540    3.567186   -0.313337
C       -2.296850    1.680395   -0.066141
H       -3.288962    2.127286    0.003100
P       -2.119152   -0.129978    0.077188
C       -3.227262   -0.779025   -1.254718
H       -3.287506   -1.870124   -1.180360
H       -4.239405   -0.370122   -1.168656
H       -2.819916   -0.519473   -2.236057
C       -3.060650   -0.515920    1.622334
H       -3.121825   -1.601624    1.751804
H       -2.543372   -0.093799    2.488622
H       -4.078275   -0.113255    1.581261
S        0.424796    1.912970   -0.526653
C        1.334059    3.001681    0.641257
H        2.399369    2.861860    0.453075
H        1.068290    4.037617    0.416307
H        1.093019    2.759964    1.677202
Pd       0.384716   -0.521612   -0.018692
C        2.954161   -0.245083    1.386535
C        2.499947   -0.696841    0.006293
H        2.466518   -0.805016    2.192466
H        4.037760   -0.415648    1.488677
H        2.784431    0.821324    1.564259
H        2.664778   -1.773094   -0.096389
C        3.158206    0.017207   -1.164096
H        3.085157    1.108092   -1.097317
H        4.230832   -0.230113   -1.184434
H        2.738098   -0.289162   -2.127982
C        0.304997   -2.670358   -0.789466
C        0.292772   -2.716579    0.584915
H        1.221175   -2.809430   -1.354666
H       -0.616722   -2.709216   -1.362648
H        1.201703   -2.898866    1.150344
H       -0.636954   -2.815969    1.136858

23
Pd-J-t_066, G=-1259.526314 a.u.
C       -3.013018   -0.173626    0.000104
H       -4.092499   -0.017992    0.000195
C       -2.630572   -1.455900   -0.000269
H       -3.261371   -2.333643   -0.000499
S       -2.045106    1.273263    0.000524
Cl      -0.901760   -1.899377   -0.000513
Pd       0.263409    0.342075    0.000162
C        2.361843   -1.326191   -1.278715
C        2.186996   -0.514645    0.000208
H        2.209988   -0.717044   -2.177356
H        3.382732   -1.739034   -1.332014
H        1.669420   -2.174174   -1.329888
H        2.895902    0.321706   -0.000052
C        2.361594   -1.325258    1.279768
H        1.668948   -2.173027    1.331518
H        3.382388   -1.738296    1.333430
H        2.209835   -0.715383    2.177932
C        1.129042    2.235154    0.693212
C        1.129086    2.234288   -0.695294
H        2.028978    1.997161    1.252850
H        0.330847    2.717315    1.249127
H        2.028958    1.995482   -1.254673
H        0.330855    2.715768   -1.251752

27
Pd-J-t_067, G=-1237.410827 a.u.
C        2.626269    0.922858   -0.639174
C        2.895781   -0.390359   -0.486105
S        1.007446    1.591382   -0.312242
S        1.813802   -1.653501    0.022161
C        1.252653    2.232937    1.401127
H        1.982569    3.045232    1.361115
H        0.297431    2.614899    1.765578
H        1.613201    1.428870    2.043859
H        3.365265    1.644014   -0.975350
H        3.915004   -0.713381   -0.703867
Pd      -0.342635   -0.409015    0.029404
C       -2.342805    0.989703   -1.651939
C       -2.169901    0.642715   -0.175293
H       -2.276764    0.104870   -2.296131
H       -3.329111    1.450466   -1.829695
H       -1.585652    1.705809   -1.992041
H       -2.933042   -0.089771    0.116610
C       -2.296405    1.858848    0.735613
H       -1.607621    2.661701    0.446072
H       -3.312649    2.281853    0.673779
H       -2.113065    1.611460    1.788327
C       -1.393857   -2.047946    1.152164
C       -1.478622   -2.341042   -0.190631
H       -2.214581   -1.567933    1.677055
H       -0.608396   -2.474757    1.768573
H       -2.368001   -2.097310   -0.764130
H       -0.762013   -3.003724   -0.665599

27
Pd-J-t_068, G=-1299.180723 a.u.
C        2.817355    0.992634   -0.132657
H        3.901466    1.070156   -0.083874
C        2.110482    2.119360   -0.094918
H        2.547008    3.108790   -0.029995
S        2.169891   -0.638990   -0.371665
C        3.007085   -1.541415    0.994134
H        2.738319   -2.594436    0.883029
H        4.088872   -1.440727    0.880783
H        2.684312   -1.168966    1.967244
Cl       0.353026    2.191358   -0.156616
Pd      -0.460775   -0.334794   -0.043431
C       -2.901539    1.107602   -0.811901
C       -2.459562    0.156527    0.282932
H       -2.775345    0.685583   -1.814089
H       -3.976469    1.309734   -0.682647
H       -2.389808    2.074366   -0.771063
H       -3.012246   -0.784404    0.230353
C       -2.448773    0.710928    1.694147
H       -1.860784    1.630448    1.785400
H       -3.483006    0.965525    1.976802
H       -2.090276   -0.016228    2.430786
C       -0.952991   -2.491052    0.190013
C       -1.112581   -2.163641   -1.145527
H       -1.806185   -2.567416    0.858015
H       -0.034121   -2.948203    0.546908
H       -2.095203   -1.962004   -1.561860
H       -0.317416   -2.336609   -1.866181

29
Pd-J-t_069, G=-1114.550652 a.u.
C       -2.045212    0.709658   -0.000337
C       -2.325154   -0.651972   -0.000477
C       -3.651772   -1.079119    0.000198
C       -4.673553   -0.128023    0.001022
C       -4.374355    1.236397    0.001114
C       -3.046054    1.666578    0.000448
H       -3.875094   -2.140596    0.000074
H       -5.706460   -0.460086    0.001551
H       -5.172306    1.971480    0.001724
H       -2.780823    2.718495    0.000500
F       -0.733514    1.137605   -0.001016
Cl      -1.021928   -1.840190   -0.001684
Pd       1.269433   -0.255556    0.000071
C        2.209082    2.050942    1.287756
C        2.565737    1.341185   -0.000123
H        2.476587    1.471767    2.176528
H        2.775460    2.995044    1.333293
H        1.147735    2.321183    1.335598
H        3.586166    0.951909    0.000644
C        2.210384    2.049494   -1.289145
H        1.149045    2.319564   -1.338415
H        2.776666    2.993632   -1.335090
H        2.478895    1.469399   -2.177010
C        2.820596   -1.662683   -0.691854
C        2.819785   -1.661768    0.695837
H        3.563973   -1.103452   -1.253576
H        2.271380   -2.416010   -1.252013
H        3.562493   -1.101784    1.257691
H        2.269897   -2.414336    1.256354

31
Pd-J-t_070, G=-1091.232626 a.u.
C       -4.336988    1.364118   -0.000117
C       -5.070563    0.155289    0.000192
C       -4.564197   -1.127063    0.000332
C       -2.972962    1.577229   -0.000271
C       -3.209062   -1.519912    0.000248
C       -1.867693    0.669262   -0.000168
C       -2.071115   -0.747647    0.000063
H       -4.937857    2.270207   -0.000245
H       -6.152620    0.254071    0.000308
H       -5.282468   -1.941956    0.000527
H       -2.667733    2.620334   -0.000493
H       -3.013839   -2.589368    0.000365
F       -0.932819   -1.489592    0.000022
S       -0.308503    1.385463   -0.000345
Pd       1.368392   -0.369110   -0.000027
C        2.910603    1.761707    1.286247
C        2.970559    0.963658    0.000258
H        2.890768    1.123841    2.175240
H        3.821823    2.378006    1.348905
H        2.053739    2.440937    1.320212
H        3.825526    0.282645    0.000086
C        2.910684    1.762466   -1.285251
H        2.053828    2.441728   -1.318849
H        3.821921    2.378774   -1.347499
H        2.890859    1.125129   -2.174623
C        2.664218   -2.082949   -0.688565
C        2.664243   -2.083251    0.687755
H        3.482552   -1.651600   -1.258103
H        1.974931   -2.709689   -1.249999
H        3.482617   -1.652220    1.257468
H        1.974989   -2.710283    1.248907

29
Pd-J-t_071, G=-1052.771517 a.u.
C       -1.959551    0.720204   -0.000010
C       -2.135632   -0.665200    0.000049
C       -3.483634   -1.085560    0.000092
C       -4.537617   -0.175091    0.000064
C       -4.295024    1.202417   -0.000001
C       -2.976066    1.658962   -0.000054
H       -3.683081   -2.152986    0.000145
H       -5.559518   -0.544782    0.000103
H       -5.115479    1.913285   -0.000040
H       -2.730063    2.716184   -0.000117
F       -0.654165    1.227248   -0.000049
S       -0.808941   -1.833122    0.000024
Pd       1.112769   -0.276972   -0.000058
C        2.256577    2.042382    1.279179
C        2.520964    1.259660   -0.000009
H        2.486893    1.456239    2.175973
H        2.878539    2.951960    1.311398
H        1.211572    2.369843    1.345049
H        3.533862    0.841411   -0.000209
C        2.256291    2.042837   -1.278843
H        1.211366    2.370633   -1.344216
H        2.878540    2.952217   -1.311048
H        2.486083    1.456897   -2.175912
C        2.610574   -1.681741   -0.696857
C        2.610564   -1.681743    0.696705
H        3.365451   -1.133170   -1.253247
H        2.054470   -2.430949   -1.252283
H        3.365445   -1.133205    1.253126
H        2.054393   -2.430918    1.252108

33
Pd-J-t_072, G=-1092.436328 a.u.
C       -1.926993    0.885212    0.195422
C       -2.178832   -0.450640   -0.118223
C       -3.469358   -0.784424   -0.552708
C       -4.457578    0.196017   -0.647584
C       -4.167046    1.521643   -0.316178
C       -2.885151    1.880000    0.109005
H       -3.687485   -1.814396   -0.817707
H       -5.452736   -0.075578   -0.984225
H       -4.935002    2.284836   -0.391880
H       -2.630224    2.901811    0.369141
F       -0.660561    1.250051    0.606923
S       -0.905040   -1.707668   -0.003386
C       -1.067208   -2.244276    1.752263
H       -2.058312   -2.676204    1.902876
H       -0.307729   -3.012786    1.916917
H       -0.907497   -1.408882    2.436009
Pd       1.246509   -0.193288   -0.078469
C        2.581047    1.568854    1.596682
C        2.641150    1.315710    0.103604
H        2.995455    0.741497    2.181370
H        3.178281    2.463932    1.833608
H        1.561705    1.783631    1.944061
H        3.619809    0.952496   -0.218907
C        2.113205    2.422541   -0.786135
H        1.081515    2.697081   -0.538578
H        2.725616    3.325406   -0.634467
H        2.169869    2.168653   -1.849053
C        2.457252   -1.166105   -1.657949
C        2.828704   -1.695189   -0.430919
H        3.056209   -0.400261   -2.142437
H        1.726118   -1.669705   -2.285072
H        3.731642   -1.362849    0.073867
H        2.403904   -2.631245   -0.077753

35
Pd-J-t_073, G=-1147.999705 a.u.
C        4.910913   -0.355081    0.412806
C        4.202513   -1.513336    0.547010
C        2.837441   -1.744531    0.191370
C        4.427456    0.877337   -0.125835
C        1.860052   -0.853642   -0.138456
C        3.150276    1.276909   -0.389350
C        1.865820    0.611402   -0.170666
H        5.963814   -0.379623    0.679984
H        4.732804   -2.388002    0.913195
H        2.534724   -2.788010    0.208561
H        5.196446    1.614343   -0.346836
H        3.060055    2.270485   -0.815158
N        0.740654    1.275966   -0.095564
C        0.800527    2.737545   -0.114437
H        1.020988    3.119612   -1.121042
H       -0.165984    3.143289    0.184042
H        1.554534    3.132092    0.577384
Cl       0.301423   -1.618481   -0.545213
Pd      -1.332771    0.265382    0.021356
C       -2.808370   -1.870237    1.303405
C       -3.020166   -0.945074    0.115651
H       -2.680870   -1.322494    2.243388
H       -3.697412   -2.509300    1.421722
H       -1.949977   -2.537148    1.170820
H       -3.879618   -0.292542    0.290717
C       -3.150173   -1.632307   -1.234564
H       -2.326307   -2.324761   -1.439970
H       -4.076245   -2.227803   -1.244659
H       -3.218851   -0.919994   -2.063796
C       -2.669656    2.001372   -0.317635
C       -2.483816    1.851304    1.046195
H       -3.570575    1.640678   -0.804781
H       -2.068266    2.696119   -0.897339
H       -3.236551    1.372979    1.665768
H       -1.730910    2.424972    1.580244

35
Pd-J-t_074, G=-787.646092 a.u.
C       -4.877842   -0.512999   -0.000063
C       -4.144139   -1.664549   -0.000454
C       -2.723149   -1.785060   -0.000384
C       -4.378611    0.825349    0.000544
C       -1.770559   -0.818242   -0.000151
C       -3.099106    1.309091    0.000589
C       -1.807569    0.638865    0.000024
H       -5.959491   -0.613574   -0.000141
H       -4.685776   -2.605962   -0.000816
H       -2.325691   -2.796775   -0.000590
H       -5.149913    1.592294    0.001046
H       -3.032389    2.390090    0.001167
N       -0.662562    1.284709   -0.000220
C       -0.677199    2.746076   -0.000232
H       -1.173786    3.153892    0.890457
H        0.349039    3.115341   -0.001042
H       -1.175172    3.153874   -0.890147
F       -0.489134   -1.327980   -0.000162
Pd       1.339825    0.197936   -0.000048
C        2.556166   -1.997945   -1.284831
C        2.818402   -1.232771    0.000344
H        2.770844   -1.402173   -2.177676
H        3.207600   -2.885170   -1.320079
H        1.524596   -2.367138   -1.346052
H        3.808342   -0.769330    0.000490
C        2.555605   -1.997481    1.285699
H        1.523972   -2.366539    1.346679
H        3.206912   -2.884781    1.321485
H        2.770050   -1.401426    2.178411
C        2.791087    1.691322    0.694168
C        2.791261    1.690990   -0.694725
H        3.571391    1.183589    1.253696
H        2.199784    2.409671    1.256219
H        3.571691    1.182984   -1.253824
H        2.200083    2.409067   -1.257252

43
Pd-J-t_075, G=-822.303277 a.u.
C        3.736102   -1.434279   -1.088285
C        2.443887   -1.655146   -0.508162
C        1.595660   -0.789135    0.125619
C        4.593500   -0.394334   -0.877034
C        1.818125    0.664710    0.247454
C        4.352356    0.734632   -0.034514
C        3.166546    1.177631    0.469784
H        4.100271   -2.254421   -1.701865
H        2.104545   -2.676861   -0.623322
H        5.577107   -0.454552   -1.334750
H        5.226051    1.335564    0.208844
C        0.941066    2.879096    0.393282
H        1.742616    3.260058   -0.251029
H        0.016157    3.386705    0.115999
H        1.172000    3.160375    1.430370
H        3.211026    2.077793    1.076284
C        0.025404   -2.668549    0.420541
H       -0.001858   -2.863111   -0.651595
H        0.768213   -3.323097    0.895373
H       -0.950454   -2.898825    0.844458
C        0.299536   -1.033252    2.166385
H        0.490295    0.012079    2.403349
H       -0.686924   -1.308129    2.543730
H        1.059384   -1.664096    2.644923
N        0.764728    1.435798    0.257866
N        0.321884   -1.243013    0.678408
Pd      -1.198639    0.373863   -0.073826
C       -3.421682   -1.336837    0.903176
C       -2.945095   -0.728261   -0.408888
H       -3.600480   -0.576013    1.671042
H       -4.375621   -1.861835    0.740237
H       -2.728751   -2.078328    1.314693
H       -3.682663    0.010216   -0.735706
C       -2.724613   -1.717506   -1.545260
H       -2.030760   -2.521583   -1.288509
H       -3.682473   -2.197376   -1.799283
H       -2.361813   -1.226850   -2.455413
C       -2.102596    2.017294   -1.260719
C       -2.505797    2.169306    0.052547
H       -2.756260    1.567590   -2.001914
H       -1.244613    2.556352   -1.652676
H       -3.487367    1.843638    0.381940
H       -1.980901    2.835317    0.731343

33
Pd-J-t_076, G=-724.357844 a.u.
C       -4.089931   -1.436352    0.000287
C       -2.808031   -1.881723    0.000285
C       -1.717781   -0.931938    0.000133
C       -2.048588    0.556002   -0.000071
C       -3.457397    0.936784   -0.000033
C       -4.416419   -0.018150    0.000141
H       -4.909474   -2.149387    0.000412
H       -2.553281   -2.935974    0.000408
H       -3.734742    1.983429   -0.000139
H       -5.464071    0.266271    0.000172
O       -0.530792   -1.312006    0.000133
N       -1.017760    1.339865   -0.000281
C       -1.126679    2.787382   -0.000586
H       -0.598884    3.168296    0.881440
H       -0.599316    3.167864   -0.883063
H       -2.144981    3.181051   -0.000439
Pd       1.046409    0.223258   -0.000084
C        2.365716   -1.977824   -1.284085
C        2.553509   -1.188943   -0.000230
H        2.493895   -1.359558   -2.178888
H        3.128173   -2.771192   -1.327771
H        1.387181   -2.466453   -1.326811
H        3.507037   -0.652886   -0.000194
C        2.365969   -1.978487    1.283240
H        1.387418   -2.467087    1.325923
H        3.128407   -2.771902    1.326340
H        2.494341   -1.360685    2.178332
C        2.478175    1.775911    0.691466
C        2.478235    1.776609   -0.689677
H        3.253087    1.265723    1.256085
H        1.873498    2.482821    1.253607
H        3.253236    1.267033   -1.254731
H        1.873669    2.484152   -1.251139

35
Pd-J-t_077, G=-763.261044 a.u.
C       -3.882259   -1.776043   -0.000153
C       -2.486755   -1.828636   -0.000205
C       -1.501412   -0.821792   -0.000144
C       -4.725039   -0.674126    0.000080
C       -1.746414    0.646974   -0.000031
C       -4.320759    0.668520    0.000338
C       -3.054575    1.228514    0.000315
H       -4.371342   -2.749080   -0.000281
H       -2.044504   -2.821908   -0.000313
H       -5.795069   -0.864738    0.000113
H       -5.131547    1.396217    0.000610
O       -0.273148   -1.226380   -0.000172
N       -0.640243    1.384607   -0.000266
H       -3.058944    2.312910    0.000590
C       -0.740599    2.830837   -0.000159
H       -1.265896    3.217272   -0.887756
H       -1.264832    3.217160    0.888124
H        0.263980    3.262965   -0.000741
Pd       1.218661    0.224011   -0.000101
C        2.523065   -2.056783   -1.273282
C        2.691453   -1.234624    0.000156
H        2.684222   -1.455545   -2.176049
H        3.251054   -2.884578   -1.294873
H        1.520563   -2.493578   -1.328701
H        3.671003   -0.738959    0.000111
C        2.522843   -2.056324    1.273851
H        1.520322   -2.493094    1.329215
H        3.250802   -2.884138    1.295899
H        2.683810   -1.454786    2.176451
C        2.664773    1.704683    0.693497
C        2.664842    1.704740   -0.693385
H        3.434309    1.182396    1.254067
H        2.085540    2.433742    1.253758
H        3.434449    1.182569   -1.253971
H        2.085587    2.433797   -1.253622

39
Pd-J-t_078, G=-802.896340 a.u.
C       -4.009041   -1.449155    0.690681
C       -2.648586   -1.659348    0.319079
C       -1.697375   -0.776743   -0.117536
C       -4.777792   -0.335418    0.499878
C       -1.797058    0.687727   -0.221810
C       -4.357126    0.876823   -0.117045
C       -3.097439    1.301549   -0.436326
H       -4.494897   -2.315182    1.132356
H       -2.321046   -2.687327    0.430969
H       -5.821941   -0.391323    0.794239
H       -5.154290    1.579050   -0.351573
O       -0.444300   -1.240038   -0.476590
N       -0.684307    1.380064   -0.222292
H       -3.049089    2.277070   -0.908108
C       -0.762715    2.833658   -0.341679
H        0.211786    3.270420   -0.120416
H       -1.035632    3.142089   -1.360513
H       -1.490094    3.268521    0.355154
C       -0.326554   -2.613276   -0.909268
H       -1.151937   -2.854667   -1.583638
H        0.619377   -2.679514   -1.441893
H       -0.317734   -3.296215   -0.055387
Pd       1.275853    0.308522    0.021215
C        3.319189   -1.417278   -1.135626
C        2.938730   -0.912322    0.247935
H        3.659940   -0.610142   -1.791813
H        4.145026   -2.140419   -1.050478
H        2.500918   -1.939962   -1.644047
H        3.751876   -0.305850    0.656441
C        2.544509   -1.979891    1.257726
H        1.718431   -2.609837    0.912821
H        3.400662   -2.649591    1.433405
H        2.269526   -1.550179    2.227153
C        2.312276    1.856553    1.179398
C        2.679143    1.990518   -0.152914
H        2.969349    1.372446    1.895769
H        1.510234    2.453651    1.604645
H        3.632550    1.613760   -0.509970
H        2.181345    2.700656   -0.807211

43
Pd-J-t_079, G=-1108.951918 a.u.
C        3.974434   -1.234413   -1.144343
C        2.663204   -1.516131   -0.634634
C        1.759983   -0.696256   -0.017590
C        4.761656   -0.158167   -0.857193
C        1.896188    0.752358    0.206410
C        4.433770    0.930604    0.015066
C        3.217842    1.311667    0.495280
H        4.407353   -2.015812   -1.763858
H        2.354196   -2.545781   -0.793355
H        5.768011   -0.152276   -1.267818
H        5.275378    1.551264    0.315801
C        0.928926    2.909130    0.517353
H        1.724760    3.369142   -0.080647
H       -0.007427    3.406323    0.265252
H        1.134607    3.111998    1.577886
H        3.215238    2.177371    1.151024
C        0.003269   -3.080316   -0.031057
H        0.033764   -3.146842   -1.121748
H        0.809374   -3.684908    0.397565
H       -0.950433   -3.493127    0.309868
C        0.266990   -1.467366    2.359621
H        0.464024   -0.479922    2.784515
H       -0.676824   -1.837265    2.771380
H        1.075442   -2.151871    2.635733
N        0.804975    1.474770    0.261429
P        0.112816   -1.330278    0.523146
Pd      -1.253732    0.468053   -0.077361
C       -3.463978   -1.405259    0.799384
C       -3.012857   -0.619754   -0.426257
H       -3.521862   -0.778934    1.696403
H       -4.469712   -1.818429    0.626244
H       -2.807114   -2.254307    1.020755
H       -3.740625    0.176624   -0.612501
C       -2.878810   -1.455475   -1.693875
H       -2.196996   -2.302394   -1.570435
H       -3.861565   -1.870964   -1.966305
H       -2.531920   -0.863104   -2.547852
C       -2.211376    2.331031   -1.120797
C       -2.573710    2.391716    0.193662
H       -2.869394    1.900674   -1.869997
H       -1.339296    2.858512   -1.497074
H       -3.531362    2.013808    0.537590
H       -2.006182    2.970368    0.916813

33
Pd-J-t_080, G=-1047.324981 a.u.
C        1.901567   -0.948674    0.000142
C        2.091679    0.537784   -0.000018
C        3.460713    1.043612   -0.000080
C        4.514187    0.190850   -0.000111
C        4.315041   -1.240055   -0.000064
C        3.063517   -1.784623    0.000046
H        3.627520    2.113393   -0.000161
H        5.528606    0.577442   -0.000207
H        5.185506   -1.889281   -0.000098
H        2.922303   -2.860217    0.000085
N        1.028329    1.291012   -0.000016
C        1.179634    2.743516   -0.000069
H        1.722163    3.085992   -0.889892
H        0.196359    3.211419    0.000331
H        1.722904    3.086065    0.889267
S        0.382715   -1.656226    0.000201
Pd      -1.061159    0.262819    0.000007
C       -2.817296   -1.742085    1.283565
C       -2.780807   -0.926514   -0.000102
H       -2.733954   -1.118338    2.179983
H       -3.783997   -2.266016    1.342863
H       -2.034941   -2.507165    1.321736
H       -3.597501   -0.198920    0.000020
C       -2.817240   -1.741612   -1.284076
H       -2.034864   -2.506656   -1.322505
H       -3.783923   -2.265554   -1.343598
H       -2.733897   -1.117535   -2.180265
C       -2.321557    2.055970   -0.685141
C       -2.321584    2.055807    0.685589
H       -3.143184    1.628199   -1.251869
H       -1.615689    2.654298   -1.255145
H       -3.143204    1.627872    1.252207
H       -1.615739    2.654003    1.255753

35
Pd-J-t_081, G=-1086.235570 a.u.
C        4.933122   -0.465984   -0.082008
C        4.184547   -1.612860   -0.234241
C        2.787396   -1.776665   -0.156124
C        4.419203    0.818652    0.188448
C        1.737352   -0.874441    0.002017
C        3.116986    1.259838    0.252361
C        1.847296    0.598362    0.047808
H        6.014493   -0.558492   -0.143168
H        4.738368   -2.533226   -0.410353
H        2.458668   -2.809947   -0.242442
H        5.167402    1.589199    0.369394
H        3.030416    2.312209    0.496103
N        0.725842    1.296732   -0.048387
C        0.809695    2.749821   -0.062349
H        1.530314    3.119690   -0.805602
H       -0.164384    3.168885   -0.317903
H        1.096668    3.164041    0.917106
S        0.154556   -1.601086    0.116790
Pd      -1.249214    0.266495   -0.012015
C       -3.035980   -1.724313    1.355466
C       -2.960472   -0.947520    0.042986
H       -2.987220   -1.061862    2.227532
H       -3.987423   -2.278962    1.414102
H       -2.224405   -2.453720    1.448642
H       -3.798941   -0.240068    0.011150
C       -3.035416   -1.844306   -1.190652
H       -2.218653   -2.573212   -1.216305
H       -3.983624   -2.407651   -1.194722
H       -2.992415   -1.266384   -2.121250
C       -2.516874    1.922070   -0.834270
C       -2.521612    2.033077    0.539569
H       -3.332758    1.440112   -1.363460
H       -1.839222    2.507737   -1.448883
H       -3.339666    1.637226    1.133175
H       -1.849022    2.711546    1.055595

39
Pd-J-t_082, G=-1125.888311 a.u.
C       -4.720318   -0.347749   -0.846706
C       -3.933465   -1.441458   -1.056406
C       -2.618668   -1.677804   -0.536653
C       -4.391017    0.806144   -0.062755
C       -1.726777   -0.810322    0.028739
C       -3.179907    1.221871    0.401510
C       -1.849235    0.646446    0.197049
H       -5.727017   -0.371804   -1.255650
H       -4.362657   -2.266997   -1.617908
H       -2.277824   -2.706662   -0.628504
H       -5.231398    1.454826    0.175269
H       -3.188977    2.141982    0.977866
N       -0.760124    1.367727    0.262768
C       -0.880661    2.812435    0.450435
H       -1.182197    3.062049    1.477411
H        0.087384    3.281957    0.273666
H       -1.605738    3.262734   -0.238694
S       -0.149815   -1.551429    0.521303
C       -0.249273   -1.410467    2.354965
H        0.709313   -1.756760    2.747097
H       -0.421046   -0.375585    2.653203
H       -1.050884   -2.060146    2.711955
Pd       1.269564    0.338128   -0.072760
C        2.633790   -1.676783   -1.715696
C        2.941396   -0.848127   -0.475604
H        2.330197   -1.058030   -2.567571
H        3.539495   -2.223306   -2.021606
H        1.852494   -2.422753   -1.535685
H        3.741616   -0.135988   -0.698784
C        3.321937   -1.665807    0.751218
H        2.583935   -2.443681    0.979271
H        4.277024   -2.180659    0.565220
H        3.462072   -1.044366    1.642945
C        2.652602    2.115838    0.202424
C        2.279762    2.074187   -1.119649
H        3.603660    1.711462    0.535063
H        2.126574    2.738523    0.920971
H        2.925383    1.635114   -1.874383
H        1.445551    2.662532   -1.491642

33
Pd-J-t_083, G=-1109.529697 a.u.
C        2.018373   -0.902193   -0.000003
C        2.025704    0.518616   -0.000035
C        3.350432    1.062393   -0.000040
C        4.487312    0.263754   -0.000076
C        4.405831   -1.131916   -0.000093
C        3.138417   -1.716809   -0.000048
H        3.471851    2.138704   -0.000007
H        5.462237    0.746037   -0.000081
H        5.296405   -1.751789   -0.000139
H        3.019262   -2.796181   -0.000038
N        0.883879    1.256551   -0.000028
C        1.070025    2.693247   -0.000008
H        1.619695    3.054324   -0.886563
H        0.102182    3.201901    0.000012
H        1.619726    3.054299    0.886539
Cl       0.421082   -1.721385    0.000092
Pd      -1.055876    0.280963    0.000084
C       -2.868485   -1.687224    1.278324
C       -2.817117   -0.854521   -0.000027
H       -2.814997   -1.063345    2.178145
H       -3.813563   -2.252466    1.327194
H       -2.052988   -2.417205    1.331532
H       -3.658933   -0.151994    0.000219
C       -2.868726   -1.686674   -1.278721
H       -2.052795   -2.416109   -1.332764
H       -3.813472   -2.252504   -1.327276
H       -2.816180   -1.062332   -2.178274
C       -2.230772    1.980891   -0.695093
C       -2.230857    1.980898    0.695171
H       -3.082375    1.603095   -1.252818
H       -1.529718    2.591500   -1.255555
H       -3.082532    1.603158    1.252828
H       -1.529889    2.591519    1.255723

41
Pd-J-t_084, G=-783.831911 a.u.
C       -3.365667   -0.744052    0.245742
C       -2.043955   -0.395534   -0.009386
C       -1.630019    0.966210   -0.079478
C       -2.647683    1.935961    0.127543
C       -3.964891    1.571861    0.399472
C       -4.342583    0.232792    0.467038
H       -3.652223   -1.791281    0.276602
H       -2.395862    2.988827    0.099868
H       -4.701698    2.354139    0.568574
H       -5.367026   -0.053972    0.684011
C       -0.051635    2.680521   -0.588565
H        0.969996    2.819688   -0.937588
H       -0.717141    3.091205   -1.365313
H       -0.183559    3.308214    0.311327
C       -1.186475   -2.646511    0.472632
H       -0.328331   -3.301906    0.295928
H       -1.246137   -2.403928    1.536061
H       -2.089111   -3.205242    0.187232
N       -0.317720    1.276794   -0.360478
N       -1.023534   -1.407798   -0.305148
C       -1.043832   -1.716964   -1.757301
H       -0.231401   -2.408625   -2.002944
H       -2.002054   -2.174027   -2.045127
H       -0.903595   -0.790981   -2.317204
Pd       0.999931   -0.272919    0.046161
C        2.667888    1.937378    1.270578
C        2.762766    0.843739    0.211372
H        2.397151    1.522769    2.248157
H        3.646428    2.433483    1.382517
H        1.938262    2.711058    1.024906
H        3.496474    0.109957    0.564882
C        3.224068    1.316315   -1.165643
H        2.503674    1.971653   -1.662960
H        4.165825    1.882402   -1.074062
H        3.414883    0.470588   -1.836355
C        2.264341   -2.088614   -0.113324
C        1.999791   -1.846575    1.224498
H        3.204966   -1.790304   -0.565950
H        1.686634   -2.816788   -0.675927
H        2.727183   -1.359236    1.865642
H        1.205958   -2.375574    1.742631

35
Pd-J-t_085, G=-763.261044 a.u.
C       -3.882259   -1.776043   -0.000154
C       -2.486755   -1.828636   -0.000205
C       -1.501412   -0.821793   -0.000146
C       -4.725039   -0.674126    0.000081
C       -1.746414    0.646974   -0.000032
C       -4.320759    0.668520    0.000340
C       -3.054574    1.228514    0.000317
H       -4.371343   -2.749080   -0.000282
H       -2.044504   -2.821909   -0.000314
H       -5.795069   -0.864738    0.000114
H       -5.131546    1.396218    0.000614
O       -0.273148   -1.226380   -0.000175
N       -0.640243    1.384607   -0.000269
C       -0.740600    2.830836   -0.000160
H       -1.264828    3.217159    0.888125
H        0.263980    3.262965   -0.000748
H       -1.265902    3.217272   -0.887754
H       -3.058944    2.312910    0.000594
Pd       1.218661    0.224011   -0.000102
C        2.523066   -2.056784   -1.273280
C        2.691453   -1.234624    0.000157
H        2.684226   -1.455548   -2.176048
H        3.251055   -2.884579   -1.294869
H        1.520565   -2.493580   -1.328700
H        3.671003   -0.738960    0.000114
C        2.522840   -2.056323    1.273853
H        1.520320   -2.493093    1.329215
H        3.250799   -2.884138    1.295903
H        2.683805   -1.454786    2.176454
C        2.664771    1.704683    0.693500
C        2.664843    1.704741   -0.693382
H        3.434306    1.182394    1.254071
H        2.085538    2.433741    1.253760
H        3.434452    1.182571   -1.253967
H        2.085588    2.433798   -1.253619

37
Pd-J-t_086, G=-764.412915 a.u.
C        2.974607   -1.658583    0.035411
C        1.871551   -0.820100   -0.014436
C        1.979233    0.601207   -0.028389
C        3.306648    1.106127    0.016398
C        4.417371    0.264946    0.066679
C        4.268459   -1.118258    0.077067
H        2.855363   -2.735489    0.047849
H        3.461590    2.178413    0.008722
H        5.411198    0.705681    0.098652
H        5.128631   -1.779076    0.118625
C        1.053425    2.797543   -0.097090
H        0.092701    3.318539   -0.154100
H        1.566884    3.167239    0.808870
H        1.650633    3.137109   -0.961341
C        0.404134   -2.728766   -0.170611
H       -0.658668   -2.933984   -0.258939
H        0.925905   -3.090464   -1.063338
H        0.801627   -3.230497    0.718714
N        0.852182    1.366841   -0.088968
O        0.548061   -1.313932   -0.054178
Pd      -1.005316    0.328619   -0.005614
C       -2.737767   -1.696908    1.323978
C       -2.762271   -0.819289    0.073194
H       -2.699338   -1.090917    2.236658
H       -3.647099   -2.317962    1.380507
H       -1.884476   -2.382800    1.355024
H       -3.601315   -0.120320    0.174539
C       -2.947183   -1.580246   -1.238958
H       -2.103454   -2.235732   -1.482492
H       -3.843839   -2.220560   -1.196115
H       -3.075306   -0.894695   -2.084627
C       -2.243534    1.985076   -0.615935
C       -2.146899    1.985900    0.776584
H       -3.131550    1.604536   -1.111262
H       -1.600736    2.617255   -1.220435
H       -2.956014    1.602185    1.390742
H       -1.424610    2.616734    1.284824

41
Pd-J-t_087, G=-1070.465842 a.u.
C        3.553784    0.334476   -0.086545
C        2.171489    0.130275   -0.010260
C        1.601229   -1.182325    0.029703
C        2.545500   -2.255346   -0.028485
C        3.912476   -2.026540   -0.110752
C        4.445173   -0.732528   -0.138249
H        3.940307    1.352507   -0.107026
H        2.200623   -3.280691   -0.019673
H        4.580548   -2.884315   -0.156885
H        5.515987   -0.565516   -0.201998
C       -0.140445   -2.775330    0.281174
H       -1.205606   -2.855435    0.464206
H        0.087294   -3.382105   -0.612572
H        0.371203   -3.250385    1.134304
C        1.438561    2.481770    1.569047
H        0.805851    3.374080    1.637491
H        1.275600    1.869754    2.460905
H        2.487883    2.795793    1.544743
N        0.244721   -1.384024    0.131498
C        1.438381    2.646041   -1.308212
H        0.806423    3.540712   -1.270875
H        2.486280    2.959845   -1.250555
H        1.276015    2.142777   -2.265904
P        0.993505    1.487126    0.068491
Pd      -1.113771    0.236550   -0.007910
C       -3.295746   -1.522397    1.231974
C       -2.926656   -0.889753   -0.109924
H       -3.407731   -0.760082    2.012501
H       -4.259475   -2.053597    1.153301
H       -2.563115   -2.248121    1.596220
H       -3.670225   -0.105692   -0.298952
C       -2.974016   -1.831646   -1.311861
H       -2.227564   -2.627950   -1.275301
H       -3.962548   -2.317821   -1.375482
H       -2.820647   -1.282806   -2.248681
C       -2.276495    1.944274   -0.845664
C       -2.398797    1.976417    0.531976
H       -3.049984    1.510697   -1.471137
H       -1.561412    2.579524   -1.358851
H       -3.272331    1.567110    1.028986
H       -1.782144    2.637346    1.133717

35
Pd-J-t_088, G=-1086.235578 a.u.
C       -4.419285    0.818929    0.188859
C       -4.933325   -0.465789   -0.081093
C       -4.184876   -1.612683   -0.233563
C       -3.117058    1.260082    0.252299
C       -2.787663   -1.776533   -0.156165
C       -1.847396    0.598452    0.047734
C       -1.737569   -0.874368    0.001580
H       -5.167446    1.589518    0.369793
H       -6.014729   -0.558269   -0.141743
H       -4.738814   -2.533047   -0.409319
H       -3.030356    2.312525    0.495666
H       -2.459004   -2.809817   -0.242729
S       -0.154636   -1.601027    0.115045
N       -0.725966    1.296775   -0.048441
C       -0.809305    2.749847   -0.062141
H       -1.095915    3.164006    0.917450
H        0.164917    3.168512   -0.317835
H       -1.529930    3.120165   -0.805178
Pd       1.249243    0.266613   -0.012122
C        3.035216   -1.846123   -1.188971
C        2.960191   -0.947858    0.043540
H        2.991901   -1.269393   -2.120278
H        3.983606   -2.409140   -1.192384
H        2.218692   -2.575333   -1.213620
H        3.798745   -0.240594    0.010938
C        3.035316   -1.723116    1.356953
H        2.223738   -2.452462    1.450590
H        3.986787   -2.277603    1.416541
H        2.986160   -1.059708    2.228257
C        2.522881    2.032800    0.538772
C        2.517597    1.921445   -0.835018
H        3.340858    1.636885    1.132427
H        1.850532    2.711654    1.054630
H        3.332974    1.439172   -1.364691
H        1.839684    2.507239   -1.449247

37
Pd-J-t_089, G=-1087.414140 a.u.
C       -1.939719   -0.799486   -0.141719
C       -1.997535    0.624004    0.000140
C       -3.307144    1.180879   -0.145035
C       -4.414182    0.389924   -0.423991
C       -4.314192   -0.998963   -0.573495
C       -3.057564   -1.583660   -0.426909
H       -3.442574    2.251746   -0.049185
H       -5.383393    0.872255   -0.534894
H       -5.185095   -1.604487   -0.803228
H       -2.934655   -2.658929   -0.536208
N       -0.874792    1.343227    0.257961
C       -1.057556    2.766892    0.445805
H       -1.768541    2.998760    1.257062
H       -0.108549    3.237475    0.719654
H       -1.427536    3.284497   -0.458283
S       -0.365097   -1.610993    0.099086
C       -0.407318   -1.920327    1.918200
H       -1.180097   -2.666080    2.118646
H        0.568721   -2.303167    2.223973
H       -0.631940   -0.989428    2.440408
Pd       1.046688    0.352994   -0.009350
C        2.664661   -1.322176   -1.844117
C        2.783357   -0.759219   -0.428471
H        2.474245   -0.536884   -2.585551
H        3.598179   -1.830151   -2.138762
H        1.855967   -2.057505   -1.924158
H        3.607699   -0.034839   -0.407048
C        3.071247   -1.837683    0.613246
H        2.319869   -2.636384    0.595636
H        4.044309   -2.316558    0.415351
H        3.111547   -1.430868    1.631173
C        2.345283    2.009532    0.742506
C        2.143321    2.207375   -0.606205
H        3.254604    1.546811    1.113434
H        1.723507    2.502618    1.483665
H        2.887841    1.901482   -1.335033
H        1.357377    2.862667   -0.967373

37
Pd-J-t_090, G=-1149.213672 a.u.
C        1.938689   -0.971103   -0.193993
C        2.077790    0.416772   -0.044724
C        3.303404    0.870358    0.462959
C        4.324972   -0.020101    0.798169
C        4.153096   -1.391441    0.624178
C        2.944513   -1.875800    0.121844
H        3.472212    1.931847    0.598553
H        5.259139    0.367924    1.191540
H        4.944977   -2.087158    0.881625
H        2.780747   -2.939588   -0.012361
N        1.000135    1.316572   -0.427025
C        1.013266    1.540764   -1.903036
H        0.153737    2.158091   -2.177834
H        1.934624    2.053133   -2.210486
H        0.945014    0.588527   -2.430308
C        1.068841    2.625580    0.258796
H        0.167556    3.194074    0.018908
H        1.126735    2.477478    1.339326
H        1.928590    3.224303   -0.068656
Cl       0.404744   -1.648473   -0.801400
Pd      -1.160161    0.226192    0.051755
C       -2.446831   -1.964483    1.426735
C       -2.817551   -1.004880    0.310864
H       -2.213658   -1.448768    2.364304
H       -3.309460   -2.619478    1.627181
H       -1.605461   -2.612743    1.162912
H       -3.642406   -0.354799    0.613624
C       -3.103832   -1.634976   -1.040421
H       -2.313425   -2.318699   -1.367081
H       -4.027245   -2.229828   -0.960969
H       -3.272726   -0.890405   -1.825727
C       -2.506352    1.986685   -0.008543
C       -2.155450    1.754588    1.309929
H       -3.461546    1.655934   -0.405769
H       -1.979661    2.723693   -0.609226
H       -2.826671    1.235652    1.987739
H       -1.342616    2.302204    1.778394

37
Pd-J-t_091, G=-788.856180 a.u.
C       -1.787680    0.974462    0.310628
C       -1.996875   -0.388065    0.083005
C       -3.239821   -0.748147   -0.452093
C       -4.203532    0.224439   -0.734062
C       -3.952700    1.572023   -0.477773
C       -2.719484    1.960284    0.053566
H       -3.465686   -1.789081   -0.652293
H       -5.157974   -0.080658   -1.150751
H       -4.704861    2.323544   -0.693704
H       -2.479516    2.997989    0.259409
N       -0.941387   -1.326600    0.425439
C       -1.052257   -2.618236   -0.283908
H       -0.160042   -3.212228   -0.070488
H       -1.924669   -3.198816    0.043646
H       -1.121738   -2.445685   -1.360246
C       -0.915015   -1.563747    1.898624
H       -0.071634   -2.216205    2.140625
H       -0.793015   -0.615232    2.424715
H       -1.845102   -2.040499    2.235581
F       -0.548998    1.360048    0.806109
Pd       1.123327   -0.174786   -0.041860
C        2.781702    1.666653    1.279976
C        2.613741    1.242246   -0.166509
H        3.201308    0.871993    1.905132
H        3.480636    2.516822    1.325337
H        1.841724    2.015581    1.725217
H        3.523054    0.789164   -0.569472
C        2.034169    2.285598   -1.101957
H        1.065043    2.660987   -0.753498
H        2.713296    3.151967   -1.137189
H        1.927697    1.917454   -2.127271
C        2.164528   -1.435588   -1.514701
C        2.601383   -1.789299   -0.245809
H        2.759469   -0.788136   -2.152435
H        1.378703   -1.997646   -2.012486
H        3.550894   -1.431186    0.141904
H        2.171100   -2.639936    0.276874

39
Pd-J-t_092, G=-802.922902 a.u.
C       -3.780317   -1.916778   -0.011194
C       -2.465847   -1.884548    0.380347
C       -1.489756   -0.826120    0.350921
C       -4.576965   -0.881708   -0.561329
C       -1.812857    0.586461    0.114161
C       -4.212672    0.430109   -0.741819
C       -2.997254    1.076718   -0.393592
H       -4.270773   -2.882579    0.086028
H       -2.030864   -2.819283    0.724927
H       -5.584878   -1.158204   -0.858339
H       -4.967533    1.087476   -1.165575
O       -0.286033   -1.168507    0.578666
N       -0.724535    1.480148    0.424912
C       -0.572710    1.630903    1.902639
H       -0.488438    0.650520    2.372869
H        0.337428    2.198675    2.109556
H       -1.433110    2.166374    2.326687
H       -3.028267    2.148929   -0.555204
C       -0.758322    2.804370   -0.219105
H        0.194356    3.302153   -0.021781
H       -0.880321    2.691952   -1.299020
H       -1.555692    3.451765    0.172898
Pd       1.299384    0.153925   -0.067358
C        2.097383   -2.376225   -1.194019
C        2.659483   -1.402762   -0.174947
H        2.024883   -1.938721   -2.195319
H        2.771831   -3.243751   -1.266750
H        1.113306   -2.749828   -0.895581
H        3.605838   -0.972247   -0.515198
C        2.771392   -1.937657    1.241028
H        1.808380   -2.296320    1.616999
H        3.465989   -2.792306    1.244471
H        3.172456   -1.194476    1.938298
C        2.937280    1.631156   -0.118825
C        2.537149    1.376896   -1.418495
H        3.819436    1.159654    0.304347
H        2.565959    2.498971    0.421353
H        3.092910    0.696302   -2.056917
H        1.839509    2.036526   -1.928626

37
Pd-J-t_093, G=-764.457275 a.u.
C        3.895288   -1.741402   -0.003800
C        2.541427   -2.049236   -0.001718
C        1.554571   -1.033137    0.000327
C        2.004676    0.309751    0.000109
C        3.371428    0.606333   -0.001766
C        4.326037   -0.408704   -0.003837
H        4.625972   -2.547054   -0.005413
H        2.196950   -3.079358   -0.001647
H        3.697795    1.644070   -0.001610
H        5.384430   -0.165576   -0.005436
O        0.274125   -1.367924    0.002357
N        0.991678    1.378213    0.003039
C        1.100598    2.210960    1.219477
H        2.069470    2.727597    1.279869
H        0.310171    2.968821    1.217796
H        0.986506    1.575816    2.100818
C        1.100509    2.218982   -1.207765
H        2.069020    2.736658   -1.264766
H        0.986769    1.589707   -2.093358
H        0.309742    2.976482   -1.200932
Pd      -1.056627    0.184204    0.000157
C       -2.440188   -2.048927    1.276857
C       -2.575030   -1.228525    0.001097
H       -2.581894   -1.438330    2.176505
H       -3.202844   -2.844727    1.295168
H       -1.454681   -2.520403    1.330187
H       -3.523203   -0.676173    0.000024
C       -2.439400   -2.052956   -1.271947
H       -1.453663   -2.524170   -1.323307
H       -3.201721   -2.849119   -1.288046
H       -2.580891   -1.445315   -2.173627
C       -2.463343    1.719662   -0.700513
C       -2.464859    1.725969    0.684351
H       -3.237892    1.206634   -1.262752
H       -1.878335    2.442325   -1.262590
H       -3.240679    1.218107    1.249554
H       -1.881183    2.453912    1.240978

41
Pd-J-t_094, G=-804.109207 a.u.
C        2.685555    1.810109   -0.271891
C        1.738525    0.889196    0.164133
C        1.967068   -0.497159    0.064474
C        3.170532   -0.929276   -0.497610
C        4.124002   -0.010386   -0.945609
C        3.884807    1.354672   -0.828111
H        2.495831    2.874737   -0.199322
H        3.380753   -1.988599   -0.586299
H        5.051273   -0.370479   -1.379232
H        4.619658    2.074956   -1.173037
C        0.951104   -1.469842    2.042787
H        0.119164   -2.094480    2.380236
H        1.893254   -1.903539    2.403727
H        0.834921   -0.469687    2.460393
C        0.431968    2.576272    1.312137
H       -0.469444    2.577990    1.923193
H        1.308974    2.732228    1.945976
H        0.369243    3.364229    0.555907
N        0.936671   -1.402558    0.553745
C        1.046381   -2.769829    0.007172
H        1.930316   -3.298070    0.388178
H        0.165232   -3.341611    0.309202
H        1.098896   -2.733923   -1.083054
O        0.506679    1.273369    0.700104
Pd      -1.087091   -0.274458   -0.057558
C       -2.092442    2.026659   -1.455706
C       -2.667380    0.992369   -0.503288
H       -1.723151    1.577606   -2.383786
H       -2.884490    2.738907   -1.734922
H       -1.283029    2.610126   -1.005461
H       -3.434062    0.396066   -1.005074
C       -3.196206    1.525286    0.816616
H       -2.441043    2.076513    1.386150
H       -4.015793    2.233049    0.617020
H       -3.602010    0.733907    1.454929
C       -2.498480   -1.958357   -0.067964
C       -1.999323   -1.800519   -1.352439
H       -3.479360   -1.579599    0.203896
H       -2.073395   -2.691733    0.612419
H       -2.574388   -1.294748   -2.122202
H       -1.167986   -2.402969   -1.706424

45
Pd-J-t_095, G=-1110.148589 a.u.
C       -1.824982   -1.062029   -0.033138
C       -2.190230    0.288900    0.077975
C       -3.549680    0.628854    0.191555
C       -4.539556   -0.347601    0.192178
C       -4.172760   -1.688681    0.068928
C       -2.830215   -2.040663   -0.046176
H       -3.836833    1.672852    0.282005
H       -5.584293   -0.067678    0.284248
H       -4.931174   -2.465600    0.059745
H       -2.578200   -3.089914   -0.151538
N       -0.408647   -1.480107   -0.182009
P       -0.896472    1.575721    0.057618
C       -0.098238   -2.551147    0.805207
H       -0.713765   -3.444031    0.650639
H        0.944588   -2.840798    0.702008
H       -0.271402   -2.171751    1.814371
C       -0.219012   -1.992168   -1.574004
H        0.818902   -2.289777   -1.715883
H       -0.867447   -2.855868   -1.768882
H       -0.467440   -1.200400   -2.283659
C       -1.207727    2.585012    1.576128
H       -0.517923    3.435269    1.599204
H       -2.231931    2.970362    1.607358
H       -1.032101    1.974635    2.466647
C       -1.388011    2.721535   -1.309007
H       -2.402678    3.108659   -1.170664
H       -0.696526    3.570482   -1.340537
H       -1.339035    2.198062   -2.268316
Pd       1.204524    0.278397   -0.021226
C        3.220774   -2.027262   -0.704628
C        3.012024   -0.841075    0.223853
H        3.133277   -1.748089   -1.760809
H        4.239832   -2.419346   -0.563131
H        2.544477   -2.865305   -0.511061
H        3.787563   -0.104280   -0.002024
C        3.065229   -1.165898    1.712646
H        2.286620   -1.864440    2.033740
H        4.030086   -1.641239    1.951475
H        2.991414   -0.268020    2.337250
C        2.500578    2.101542    0.178959
C        2.452428    1.756227   -1.158035
H        3.342175    1.818870    0.803570
H        1.862962    2.884301    0.577535
H        3.251290    1.190375   -1.626153
H        1.753323    2.238033   -1.835594

39
Pd-J-t_096, G=-1125.887800 a.u.
C        4.100550   -1.744612   -0.082743
C        2.784438   -1.823309    0.323060
C        1.717115   -0.873593    0.297706
C        4.780762   -0.661706   -0.677560
C        1.905746    0.552979    0.091580
C        4.282413    0.608305   -0.864830
C        3.034239    1.139707   -0.464312
H        4.673420   -2.662208    0.026766
H        2.472339   -2.805179    0.670594
H        5.800057   -0.847397   -1.004985
H        4.953551    1.328358   -1.325973
N        0.797349    1.394793    0.473409
C        0.780765    2.752660   -0.102548
H        0.853857    2.701924   -1.191296
H       -0.168057    3.221229    0.164930
H        1.582279    3.394265    0.290119
H        2.971686    2.209653   -0.621375
C        0.695278    1.490757    1.962964
H       -0.232739    2.005549    2.219906
H        0.673024    0.496632    2.408035
H        1.545387    2.056583    2.367165
S        0.162983   -1.563174    0.554759
Pd      -1.338017    0.202102   -0.058396
C       -3.214834   -1.837657    1.004875
C       -2.931154   -1.133756   -0.311481
H       -3.390948   -1.134650    1.825626
H       -4.128829   -2.441687    0.892298
H       -2.410843   -2.519823    1.298706
H       -3.764403   -0.474096   -0.570242
C       -2.607562   -2.051172   -1.478043
H       -1.768478   -2.719875   -1.263008
H       -3.486377   -2.682101   -1.685229
H       -2.383256   -1.497468   -2.395902
C       -2.455423    1.755587   -1.264187
C       -2.809238    1.923796    0.053738
H       -3.080977    1.195055   -1.952272
H       -1.679144    2.363450   -1.720915
H       -3.725463    1.503128    0.456647
H       -2.325045    2.671248    0.677317

37
Pd-J-t_097, G=-1087.440591 a.u.
C        1.824119   -1.040277    0.075751
C        2.111590    0.337297    0.002331
C        3.419345    0.766894   -0.251187
C        4.452544   -0.149364   -0.447500
C        4.177402   -1.515403   -0.370319
C        2.881433   -1.950255   -0.109937
H        3.645414    1.827432   -0.298371
H        5.458142    0.204377   -0.656128
H        4.969656   -2.244118   -0.521295
H        2.662304   -3.012993   -0.061000
N        1.037458    1.304911    0.268203
C        1.146579    2.523266   -0.554189
H        0.265229    3.148264   -0.387190
H        2.028287    3.129674   -0.302330
H        1.197536    2.246696   -1.609864
C        1.059546    1.663798    1.709580
H        0.225274    2.334491    1.936085
H        0.952823    0.754914    2.304179
H        2.002699    2.164295    1.975756
S        0.202361   -1.682158    0.399644
Pd      -1.094202    0.230326   -0.022160
C       -3.052895   -1.686639    1.204377
C       -2.829008   -0.940326   -0.106528
H       -3.064829   -1.009343    2.065613
H       -4.027023   -2.202602    1.175129
H       -2.283675   -2.444042    1.384108
H       -3.626503   -0.196626   -0.227153
C       -2.803863   -1.850262   -1.329442
H       -2.004165   -2.593579   -1.262247
H       -3.762913   -2.388115   -1.414413
H       -2.659226   -1.287114   -2.258648
C       -2.182853    1.826923   -1.166077
C       -2.341548    2.096913    0.176175
H       -2.949144    1.307707   -1.732577
H       -1.421926    2.329227   -1.755997
H       -3.235803    1.796539    0.713567
H       -1.713202    2.824699    0.682190

41
Pd-J-t_098, G=-1127.099783 a.u.
C       -1.889699   -0.883576   -0.174237
C       -2.097421    0.501133   -0.038285
C       -3.386068    0.998287   -0.273570
C       -4.430492    0.152623   -0.647880
C       -4.210001   -1.216223   -0.792986
C       -2.937063   -1.730654   -0.558185
H       -3.588660    2.057772   -0.164960
H       -5.416049    0.570553   -0.828668
H       -5.015648   -1.877488   -1.095428
H       -2.744559   -2.791787   -0.685667
N       -1.008581    1.392122    0.371524
C       -1.101856    1.663601    1.832177
H       -0.258767    2.287518    2.139733
H       -2.036824    2.183415    2.082420
H       -1.065646    0.725640    2.387806
C       -1.039715    2.679226   -0.364888
H       -0.160681    3.265067   -0.087880
H       -1.026402    2.487986   -1.439964
H       -1.921222    3.284353   -0.120034
S       -0.282533   -1.649239    0.082135
C       -0.414270   -2.229824    1.825882
H       -1.223806   -2.960764    1.879319
H        0.531574   -2.713745    2.075496
H       -0.603226   -1.404136    2.511973
Pd       1.155286    0.309490   -0.025478
C        2.761645   -1.437780   -1.775026
C        2.874650   -0.840008   -0.381128
H        2.606334   -0.678552   -2.548812
H        3.700007   -1.960235   -2.018266
H        1.953570   -2.172580   -1.847401
H        3.681979   -0.103301   -0.346444
C        3.080319   -1.859492    0.727629
H        2.366337   -2.687854    0.669708
H        4.083617   -2.300330    0.623906
H        3.030426   -1.414059    1.727504
C        2.449377    2.114203    0.439053
C        2.304822    2.066249   -0.925733
H        3.331962    1.716533    0.931628
H        1.814722    2.749704    1.050861
H        3.065460    1.623075   -1.560212
H        1.547574    2.653044   -1.436374

31
Pd-J-t_099, G=-1128.619502 a.u.
C       -3.932885    1.740217   -0.000649
C       -4.873427    0.677700   -0.000383
C       -4.603904   -0.668766    0.000029
C       -2.562554    1.699176   -0.000593
C       -3.341056   -1.314227    0.000301
C       -1.622854    0.599014   -0.000275
C       -2.071227   -0.788432    0.000192
H       -4.363423    2.738762   -0.000965
H       -5.920324    0.968697   -0.000516
H       -5.456895   -1.341665    0.000190
H       -2.044445    2.654565   -0.000849
H       -3.388866   -2.399858    0.000659
O       -0.398430    0.913035   -0.000280
Cl      -0.780696   -1.992291    0.000759
Pd       1.430825   -0.271358    0.000230
C        2.270875    2.150601    1.285778
C        2.614136    1.426959    0.000444
H        2.519718    1.564595    2.176097
H        2.864199    3.077650    1.331087
H        1.214969    2.432860    1.324418
H        3.645348    1.064586    0.000350
C        2.270998    2.151481   -1.284418
H        1.215121    2.433830   -1.322949
H        2.864431    3.078489   -1.329062
H        2.519839    1.566036   -2.175106
C        3.103588   -1.530022   -0.693749
C        3.104638   -1.530703    0.690420
H        3.785186   -0.900580   -1.258985
H        2.629694   -2.332830   -1.253952
H        3.787150   -0.901873    1.255237
H        2.631655   -2.334110    1.250535

31
Pd-J-t_100, G=-768.262546 a.u.
C       -4.012209    1.510670   -0.000387
C       -4.866963    0.377681   -0.000134
C       -4.502611   -0.948441    0.000137
C       -2.640110    1.587094   -0.000303
C       -3.195210   -1.493478    0.000230
C       -1.634388    0.557691    0.000089
C       -1.990362   -0.848334    0.000173
H       -4.523864    2.470240   -0.000681
H       -5.932443    0.590199   -0.000184
H       -5.305625   -1.679971    0.000278
H       -2.200231    2.580989   -0.000500
H       -3.120242   -2.578261    0.000373
O       -0.417243    0.911985    0.000392
F       -0.904574   -1.666712    0.000255
Pd       1.347987   -0.354800    0.000025
C        2.304828    2.019316    1.285416
C        2.612351    1.282223    0.000034
H        2.518823    1.418940    2.175070
H        2.949888    2.911146    1.333154
H        1.266411    2.360350    1.320574
H        3.620150    0.859115   -0.000206
C        2.304387    2.019690   -1.285031
H        1.265948    2.360701   -1.319747
H        2.949400    2.911558   -1.332717
H        2.518114    1.419583   -2.174931
C        2.924625   -1.725094   -0.692669
C        2.925003   -1.725249    0.691635
H        3.651638   -1.148921   -1.258463
H        2.392362   -2.491728   -1.251831
H        3.652325   -1.149228    1.257181
H        2.393027   -2.492010    1.250896

35
Pd-J-t_101, G=-783.519688 a.u.
C        3.882999   -1.830600   -0.000245
C        4.789646   -0.747330   -0.000097
C        4.471671    0.591444    0.000093
C        2.507733   -1.821301   -0.000195
C        3.199783    1.210899    0.000157
C        1.553550   -0.749985    0.000010
C        1.930783    0.667486    0.000080
H        4.336238   -2.819165   -0.000408
H        5.845675   -1.001793   -0.000138
H        5.307569    1.286095    0.000198
H        2.012385   -2.788592   -0.000316
H        3.248747    2.293836    0.000298
O        0.824934    1.465176    0.000137
O        0.327182   -1.083121    0.000067
C        0.956488    2.897221    0.000130
H        1.477602    3.237631    0.900024
H        1.477676    3.237616   -0.899726
H       -0.062469    3.282219    0.000086
Pd      -1.362466    0.235827    0.000003
C       -2.405731   -2.109752    1.284213
C       -2.683631   -1.355028    0.000120
H       -2.603702   -1.506583    2.175940
H       -3.076133   -2.982687    1.326699
H       -1.377444   -2.479977    1.322359
H       -3.682153   -0.909599    0.000026
C       -2.405640   -2.110099   -1.283749
H       -1.377346   -2.480320   -1.321725
H       -3.076030   -2.983053   -1.326040
H       -2.603556   -1.507174   -2.175653
C       -2.923322    1.623074   -0.692589
C       -2.923466    1.623315    0.691791
H       -3.653538    1.051054   -1.257901
H       -2.394058    2.389006   -1.255302
H       -3.653804    1.051499    1.257151
H       -2.394326    2.389450    1.254344

33
Pd-J-t_102, G=-1010.966398 a.u.
C        3.900057   -1.911841    0.000209
C        2.558739   -2.150061    0.000177
C        1.622933   -1.051600   -0.000079
C        2.177563    0.334060   -0.000106
C        3.607703    0.507866   -0.000110
C        4.436620   -0.572037    0.000050
H        4.593856   -2.747866    0.000357
H        2.147487   -3.153692    0.000276
H        4.021362    1.510663   -0.000197
H        5.513382   -0.436877    0.000066
O        0.381495   -1.285779   -0.000146
C        1.883723    3.191714   -0.000122
H        2.513537    3.295270   -0.890995
H        1.144397    3.996563   -0.001180
H        2.511712    3.296027    0.891972
P        1.000114    1.571088   -0.000068
Pd      -1.203850    0.237632    0.000019
C       -2.364886   -2.077330    1.285108
C       -2.606572   -1.311550   -0.000060
H       -2.538137   -1.466014    2.176978
H       -3.073418   -2.919850    1.328917
H       -1.355500   -2.495882    1.327176
H       -3.583560   -0.820686    0.000056
C       -2.364996   -2.076940   -1.285489
H       -1.355615   -2.495487   -1.327769
H       -3.073534   -2.919445   -1.329502
H       -2.538330   -1.465345   -2.177151
C       -2.772563    1.686129   -0.689005
C       -2.772457    1.685980    0.689603
H       -3.498533    1.107973   -1.253393
H       -2.221378    2.434871   -1.251348
H       -3.498326    1.107679    1.253975
H       -2.221176    2.434587    1.252031

39
Pd-J-t_103, G=-1089.556675 a.u.
C       -3.721211   -2.274374   -0.002462
C       -2.357247   -2.175055   -0.002530
C       -1.476911   -1.020481   -0.001523
C       -4.704366   -1.245588   -0.001292
C       -1.943100    0.363398    0.000445
C       -4.490297    0.108344    0.000190
C       -3.247316    0.803262    0.000960
H       -4.113837   -3.288575   -0.003482
H       -1.795134   -3.105378   -0.003582
H       -5.738821   -1.579354   -0.001611
H       -5.372403    0.743422    0.000893
O       -0.238298   -1.297907   -0.002373
C       -0.984914    2.712554    1.448159
H       -0.887961    2.140145    2.375301
H       -0.268551    3.540396    1.481878
H       -1.994187    3.133433    1.390551
H       -3.373947    1.884620    0.002170
C       -0.979140    2.707925   -1.449395
H       -0.264006    3.536873   -1.482043
H       -0.876853    2.132928   -2.374358
H       -1.989451    3.127112   -1.397817
P       -0.569420    1.633637    0.001970
Pd       1.437067    0.093244    0.001739
C        2.469347   -2.308507   -1.278732
C        2.745564   -1.540478    0.002425
H        2.684595   -1.716177   -2.175066
H        3.116453   -3.198981   -1.316492
H        1.432572   -2.655113   -1.326961
H        3.761531   -1.133535    0.003082
C        2.466409   -2.304940    1.285147
H        1.429679   -2.651982    1.331731
H        3.113774   -3.195055    1.327096
H        2.679261   -1.710021    2.180360
C        3.109568    1.396674    0.683630
C        3.107439    1.390837   -0.697184
H        3.786849    0.762964    1.248351
H        2.635859    2.199454    1.241352
H        3.782790    0.752320   -1.258726
H        2.631436    2.188562   -1.260220

29
Pd-J-t_104, G=-1027.915236 a.u.
C       -1.811276    0.758192   -0.001634
C       -2.170624   -0.723914    0.000441
C       -3.562750   -1.079842    0.006237
C       -4.519904   -0.110976    0.006196
C       -4.180291    1.302850    0.001163
C       -2.892345    1.727137   -0.003209
H       -3.825100   -2.132537    0.009291
H       -5.569592   -0.388521    0.009579
H       -4.990636    2.025960    0.001258
H       -2.618990    2.776738   -0.006259
O       -0.624196    1.129840   -0.000768
S       -0.966703   -1.863962   -0.006220
Pd       1.113508   -0.271397   -0.003504
C        2.190581    2.057640    1.287214
C        2.468594    1.301016    0.002606
H        2.380862    1.453443    2.180322
H        2.865265    2.926971    1.336384
H        1.166456    2.441709    1.326926
H        3.468401    0.858595    0.004262
C        2.194232    2.056544   -1.283523
H        1.169677    2.439199   -1.327293
H        2.867535    2.927125   -1.330370
H        2.389139    1.452525   -2.175777
C        2.708127   -1.683074   -0.681222
C        2.701918   -1.679388    0.699079
H        3.431833   -1.099741   -1.243439
H        2.169254   -2.441998   -1.242728
H        3.420146   -1.092685    1.264756
H        2.157617   -2.434962    1.259846

31
Pd-J-t_105, G=-1066.846717 a.u.
C        3.928289    1.680388   -0.000711
C        4.810736    0.594426    0.000050
C        4.456965   -0.749259    0.000724
C        2.543777    1.688633   -0.000774
C        3.188451   -1.337577    0.000677
C        1.574636    0.640780   -0.000099
C        1.890040   -0.798275    0.000087
H        4.391425    2.665529   -0.001288
H        5.872923    0.825696    0.000096
H        5.282996   -1.458053    0.001291
H        2.068404    2.666491   -0.001320
H        3.199124   -2.425040    0.001127
O        0.353051    1.033853    0.000257
S        0.573576   -1.924839   -0.000270
Pd      -1.293239   -0.282607   -0.000104
C       -2.334743    2.139050   -1.274069
C       -2.596031    1.346480    0.000366
H       -2.562111    1.556996   -2.174936
H       -2.964161    3.044134   -1.299265
H       -1.289635    2.461054   -1.329775
H       -3.620112    0.952360    0.000321
C       -2.334630    2.138348    1.275228
H       -1.289542    2.460390    1.331004
H       -2.964125    3.043362    1.301014
H       -2.561862    1.555758    2.175785
C       -2.901908   -1.595590    0.692764
C       -2.902104   -1.595088   -0.693493
H       -3.603539   -0.984883    1.253568
H       -2.404495   -2.384027    1.250146
H       -3.603906   -0.983993   -1.253659
H       -2.404859   -2.383132   -1.251578

35
Pd-J-t_106, G=-1106.500171 a.u.
C        3.862630    1.893477    0.140144
C        4.758825    0.879875   -0.300082
C        4.461225   -0.429725   -0.576222
C        2.510183    1.835685    0.339299
C        3.203021   -1.086707   -0.477766
C        1.555631    0.756735    0.166388
C        1.953610   -0.615959   -0.138560
H        4.319149    2.861390    0.333490
H        5.795372    1.184009   -0.419852
H        5.283714   -1.063548   -0.896594
H        2.020403    2.750077    0.664231
H        3.239636   -2.147151   -0.716708
O        0.341359    1.077531    0.324612
S        0.637683   -1.862647   -0.126737
C        0.733572   -2.430256    1.624180
H        0.540210   -1.606712    2.313808
H       -0.036683   -3.196889    1.739584
H        1.713381   -2.872922    1.813759
Pd      -1.388199   -0.169687   -0.101534
C       -2.199002    2.456018   -1.011440
C       -2.647017    1.473847    0.055003
H       -2.313015    2.054940   -2.024092
H       -2.823509    3.360938   -0.948570
H       -1.159299    2.764472   -0.867084
H       -3.659091    1.108496   -0.141988
C       -2.504669    1.958261    1.486405
H       -1.474969    2.248368    1.716518
H       -3.137154    2.848872    1.626903
H       -2.835410    1.210856    2.215541
C       -3.121781   -1.543563    0.041152
C       -2.912888   -1.248601   -1.293092
H       -3.890757   -1.037972    0.617991
H       -2.727592   -2.457433    0.478190
H       -3.509461   -0.498931   -1.804717
H       -2.341634   -1.917670   -1.931406

29
Pd-J-t_107, G=-1090.151496 a.u.
C        2.091713   -0.715998   -0.000245
C        1.986872    0.697051   -0.000173
C        3.242588    1.367848    0.000204
C        4.448037    0.680044    0.000416
C        4.486759   -0.721275    0.000288
C        3.285156   -1.427649   -0.000039
H        3.215239    2.453873    0.000294
H        5.378343    1.243160    0.000700
H        5.431482   -1.255689    0.000456
H        3.272084   -2.513468   -0.000119
O        0.862989    1.362944   -0.000473
Cl       0.551603   -1.654530   -0.000546
Pd      -1.010626    0.335180   -0.000035
C       -2.888775   -1.511734    1.278852
C       -2.812831   -0.682648    0.000452
H       -2.819535   -0.889467    2.178478
H       -3.848599   -2.051057    1.326681
H       -2.093338   -2.264404    1.329642
H       -3.613556    0.066967    0.000807
C       -2.889612   -1.511395   -1.278131
H       -2.094108   -2.263937   -1.329746
H       -3.849385   -2.050864   -1.325390
H       -2.821152   -0.888856   -2.177626
C       -1.967223    2.169628   -0.693847
C       -1.966788    2.169786    0.693946
H       -2.861520    1.916630   -1.256342
H       -1.161878    2.651607   -1.240366
H       -2.860743    1.916917    1.257046
H       -1.161066    2.651833    1.239845

29
Pd-J-t_108, G=-729.784701 a.u.
C        1.925538   -0.721966    0.000416
C        1.935939    0.689705   -0.000088
C        3.237753    1.252799   -0.000404
C        4.380365    0.456200   -0.000151
C        4.297482   -0.941229    0.000407
C        3.034623   -1.542207    0.000683
H        3.309195    2.336843   -0.000830
H        5.356783    0.934856   -0.000401
H        5.192612   -1.554961    0.000635
H        2.907168   -2.620698    0.001097
O        0.843413    1.419546   -0.000245
F        0.652965   -1.337277    0.000625
Pd      -0.969675    0.299286   -0.000095
C       -2.468493   -1.780733    1.277390
C       -2.595668   -0.959417   -0.000681
H       -2.599816   -1.167827    2.176204
H       -3.232419   -2.574337    1.304926
H       -1.491748   -2.277217    1.342826
H       -3.527968   -0.382465   -0.001728
C       -2.466033   -1.781304   -1.278184
H       -1.489076   -2.277631   -1.341668
H       -3.229714   -2.575117   -1.306728
H       -2.595928   -1.168835   -2.177500
C       -2.127307    1.984312   -0.695759
C       -2.128644    1.983122    0.696678
H       -2.988488    1.631872   -1.256804
H       -1.394728    2.572012   -1.241862
H       -2.990864    1.629699    1.255486
H       -1.397275    2.570068    1.245217

33
Pd-J-t_109, G=-745.046829 a.u.
C        2.638996   -1.881454   -0.000150
C        1.626862   -0.901904   -0.000081
C        2.053391    0.452708    0.000080
C        3.398972    0.804122    0.000176
C        4.378640   -0.196701    0.000080
C        3.989936   -1.535728   -0.000079
H        2.323725   -2.920927   -0.000267
H        3.700099    1.846417    0.000320
H        5.428800    0.079550    0.000132
H        4.742029   -2.320780   -0.000154
O        0.346932   -1.255193   -0.000189
O        1.009933    1.388402    0.000216
C        1.343443    2.768352   -0.000351
H        0.398486    3.315312   -0.000610
H        1.918414    3.034736    0.894855
H        1.918505    3.033991   -0.895715
Pd      -1.041075    0.249192    0.000075
C       -2.363397   -1.995848    1.275767
C       -2.521403   -1.182584    0.000051
H       -2.513367   -1.387164    2.174505
H       -3.112747   -2.803946    1.293662
H       -1.369405   -2.449143    1.323267
H       -3.471666   -0.635430    0.000273
C       -2.363805   -1.995506   -1.275915
H       -1.369845   -2.448824   -1.323835
H       -3.113208   -2.803555   -1.293805
H       -2.513998   -1.386577   -2.174450
C       -2.416098    1.803915   -0.693463
C       -2.416169    1.803863    0.693551
H       -3.209885    1.323204   -1.257736
H       -1.803733    2.506100   -1.254334
H       -3.209998    1.323072    1.257697
H       -1.803882    2.506030    1.254532

37
Pd-J-t_110, G=-1051.093271 a.u.
C       -3.708220   -2.206859    0.000383
C       -2.329868   -2.351896    0.000184
C       -1.471971   -1.219628    0.000118
C       -2.086267    0.065300    0.000305
C       -3.486476    0.186437    0.000454
C       -4.306064   -0.935569    0.000504
H       -4.335573   -3.095703    0.000444
H       -1.866452   -3.334179    0.000086
H       -3.939422    1.176963    0.000537
H       -5.387054   -0.831208    0.000659
O       -0.166044   -1.413027   -0.000080
C       -1.456143    2.531535   -1.441049
H       -2.519299    2.792886   -1.399088
H       -0.867899    3.456059   -1.456519
H       -1.266792    1.983326   -2.368610
C       -1.460470    2.535770    1.436499
H       -2.523426    2.797220    1.390443
H       -1.274115    1.990370    2.366321
H       -0.872133    3.460242    1.450978
P       -0.949259    1.478454    0.000075
Pd       1.182060    0.169145    0.000591
C        2.534936   -2.113482   -1.274920
C        2.686752   -1.294822   -0.000490
H        2.694072   -1.508163   -2.175807
H        3.274060   -2.931792   -1.294609
H        1.536841   -2.558310   -1.329526
H        3.644825   -0.758661   -0.000316
C        2.535251   -2.114877    1.273075
H        1.537132   -2.559671    1.327485
H        3.274310   -2.933274    1.291637
H        2.694711   -1.510570    2.174582
C        2.644273    1.676597    0.692851
C        2.644247    1.677438   -0.689974
H        3.400135    1.134674    1.253327
H        2.074310    2.411538    1.253542
H        3.400090    1.136217   -1.251146
H        2.074306    2.413109   -1.249738

31
Pd-J-t_111, G=-1066.853837 a.u.
C        4.277976   -1.331079   -0.000229
C        4.943539   -0.117522    0.000008
C        4.351002    1.157106    0.000281
C        2.898407   -1.593356   -0.000273
C        3.016419    1.505146    0.000349
C        1.782330   -0.752018   -0.000132
C        1.812275    0.723069    0.000126
H        4.905887   -2.220038   -0.000404
H        6.030172   -0.149581   -0.000006
H        5.044421    1.996386    0.000473
H        2.645830   -2.651670   -0.000449
H        2.793326    2.569528    0.000580
O        0.722263    1.376986    0.000179
S        0.222334   -1.539163   -0.000195
Pd      -1.209398    0.343880    0.000013
C       -3.064514   -1.595614    1.275406
C       -2.962080   -0.763770    0.000213
H       -2.988293   -0.977010    2.176809
H       -4.036997   -2.114010    1.311190
H       -2.281297   -2.359285    1.328250
H       -3.760178   -0.009962    0.000154
C       -3.064789   -1.596110   -1.274619
H       -2.281569   -2.359786   -1.327362
H       -4.037267   -2.114545   -1.309961
H       -2.988800   -0.977860   -2.176284
C       -2.281416    2.183853   -0.689397
C       -2.281368    2.184324    0.688331
H       -3.149337    1.859648   -1.256001
H       -1.508309    2.707466   -1.244681
H       -3.149253    1.860512    1.255215
H       -1.508174    2.708259    1.243187

33
Pd-J-t_112, G=-1068.039880 a.u.
C        2.117786   -0.399768   -0.191764
C        1.630579    0.910825    0.067616
C        2.603328    1.942256    0.145136
C        3.953325    1.680731   -0.035668
C        4.411011    0.382208   -0.306527
C        3.483183   -0.650296   -0.387800
H        2.246914    2.948025    0.347889
H        4.665359    2.500590    0.027698
H        5.467881    0.185412   -0.458821
H        3.807819   -1.664577   -0.607951
O        0.359471    1.214551    0.238038
S        0.950199   -1.756029   -0.282863
C        1.064736   -2.458226    1.415752
H        0.355856   -3.288987    1.480087
H        2.076983   -2.833004    1.583335
H        0.817595   -1.698665    2.160005
Pd      -1.113427   -0.196231   -0.098304
C       -2.240742    2.361210   -0.955975
C       -2.498404    1.335875    0.138029
H       -2.402526    1.946192   -1.957643
H       -2.926895    3.215946   -0.838132
H       -1.215476    2.737506   -0.897413
H       -3.486595    0.875821    0.014700
C       -2.332018    1.883988    1.547609
H       -1.309499    2.238680    1.705870
H       -3.016576    2.734091    1.702505
H       -2.563811    1.133404    2.312364
C       -2.675803   -1.726496    0.177506
C       -2.592333   -1.421483   -1.170053
H       -3.446174   -1.290790    0.807047
H       -2.172228   -2.599602    0.583699
H       -3.294661   -0.736763   -1.636213
H       -2.013153   -2.041558   -1.848711

33
Pd-J-t_113, G=-1129.806780 a.u.
C        4.458884    0.189914    0.557541
C        3.395959    1.034404    0.228559
C        2.159831    0.495205   -0.137794
C        2.026314   -0.898861   -0.157960
C        3.074674   -1.748205    0.171956
C        4.304949   -1.195004    0.531964
H        5.411546    0.627240    0.838701
H        3.535019    2.108541    0.263025
H        2.931544   -2.823017    0.140806
H        5.131925   -1.848268    0.789078
O        1.057863    1.255915   -0.469649
C        1.289784    2.625072   -0.850074
H        0.360412    2.973873   -1.299669
H        1.535402    3.238248    0.022687
H        2.093853    2.679189   -1.589052
Cl       0.477903   -1.623509   -0.647981
Pd      -1.176898    0.281328   -0.004072
C       -2.571281   -1.896625    1.293444
C       -2.864696   -0.899795    0.191015
H       -2.354543   -1.413228    2.251215
H       -3.469485   -2.516781    1.442560
H       -1.748673   -2.573180    1.043962
H       -3.670434   -0.218326    0.474387
C       -3.087978   -1.471300   -1.194798
H       -2.288907   -2.150847   -1.509119
H       -4.019168   -2.059896   -1.177982
H       -3.217507   -0.695544   -1.956651
C       -2.407513    2.121424    0.054607
C       -2.037017    1.807180    1.351077
H       -3.396549    1.881632   -0.325319
H       -1.845113    2.847075   -0.527293
H       -2.722835    1.305422    2.027774
H       -1.167900    2.268653    1.813854

33
Pd-J-t_114, G=-769.445456 a.u.
C        4.505791    0.011924    0.000005
C        3.459299    0.940506    0.000014
C        2.135670    0.495207    0.000024
C        1.916294   -0.883910    0.000007
C        2.931504   -1.818132    0.000008
C        4.251922   -1.358403    0.000007
H        5.528422    0.374897   -0.000005
H        3.685660    1.999796    0.000003
H        2.687671   -2.875225    0.000005
H        5.069314   -2.071293    0.000004
O        1.020876    1.311636    0.000048
F        0.602688   -1.335035    0.000003
C        1.244625    2.732178   -0.000043
H        0.257041    3.192954    0.000019
H        1.791212    3.034305    0.898311
H        1.791097    3.034184   -0.898510
Pd      -1.170433    0.223612   -0.000032
C       -2.368554   -1.972237    1.287734
C       -2.632417   -1.219680   -0.000005
H       -2.563136   -1.365355    2.177235
H       -3.047434   -2.838706    1.331387
H       -1.348274   -2.369178    1.337068
H       -3.606046   -0.723994   -0.000037
C       -2.368536   -1.972306   -1.287691
H       -1.348250   -2.369235   -1.336997
H       -3.047404   -2.838785   -1.331291
H       -2.563125   -1.365475   -2.177227
C       -2.570758    1.765887   -0.694083
C       -2.570728    1.765844    0.694173
H       -3.365881    1.283656   -1.255885
H       -1.955509    2.464378   -1.256795
H       -3.365829    1.283586    1.255984
H       -1.955455    2.464306    1.256895

41
Pd-J-t_115, G=-1090.760496 a.u.
C        3.445741    1.345875    0.212993
C        2.177364    0.787762    0.028974
C        2.008674   -0.611131    0.021623
C        3.140768   -1.423376    0.190294
C        4.407922   -0.873831    0.371523
C        4.551910    0.512060    0.384618
H        3.588763    2.418720    0.228192
H        3.034634   -2.503968    0.179766
H        5.269231   -1.520520    0.502506
H        5.530885    0.958871    0.528825
C        0.289365   -2.800368    0.897430
H       -0.660384   -3.326269    0.767063
H        1.099835   -3.504800    0.687940
H        0.367494   -2.464838    1.935035
C        1.230178    2.985013   -0.278912
H        0.249353    3.402935   -0.498917
H        1.608049    3.410381    0.656168
H        1.913883    3.213994   -1.101824
C        0.432548   -2.099288   -1.921655
H        1.262676   -2.810420   -1.986270
H       -0.502866   -2.618469   -2.147844
H        0.583156   -1.310236   -2.663432
O        1.045656    1.565900   -0.157271
P        0.353144   -1.349612   -0.236499
Pd      -1.162773    0.451541   -0.016981
C       -2.944631   -1.142907    1.695116
C       -2.901689   -0.670987    0.250549
H       -2.801987   -0.325268    2.409093
H       -3.935947   -1.578813    1.896186
H       -2.202862   -1.917401    1.908529
H       -3.653548    0.107507    0.092127
C       -3.092617   -1.761391   -0.788448
H       -2.411855   -2.606310   -0.644325
H       -4.115691   -2.158531   -0.700882
H       -2.977789   -1.388296   -1.811103
C       -2.409205    2.305128   -0.742250
C       -2.304558    2.404522    0.614685
H       -3.287137    1.878013   -1.217735
H       -1.708268    2.800785   -1.409184
H       -3.097702    2.059398    1.271501
H       -1.517394    2.987154    1.086119

35
Pd-J-t_116, G=-1106.487117 a.u.
C        4.220562   -1.679755   -0.000028
C        5.030147   -0.530891    0.000035
C        4.588462    0.776751    0.000082
C        2.841112   -1.780925   -0.000039
C        3.269634    1.269942    0.000048
C        1.798662   -0.810144   -0.000015
C        2.040264    0.619500   -0.000023
H        4.747764   -2.630598   -0.000060
H        6.104830   -0.689546    0.000049
H        5.356138    1.546124    0.000139
H        2.464154   -2.800233   -0.000068
H        3.224094    2.351834    0.000072
O        0.896658    1.357731   -0.000103
C        0.953984    2.797337   -0.000071
H        1.454089    3.165214    0.900556
H        1.454214    3.165244   -0.900615
H       -0.082645    3.127772   -0.000142
S        0.217715   -1.491111   -0.000008
Pd      -1.400830    0.268678    0.000017
C       -2.951743   -1.880456    1.284671
C       -3.000763   -1.076056    0.000007
H       -2.936141   -1.245297    2.175881
H       -3.862444   -2.497885    1.339991
H       -2.093950   -2.558166    1.323441
H       -3.862440   -0.403317    0.000034
C       -2.951756   -1.880387   -1.284700
H       -2.093938   -2.558061   -1.323532
H       -3.862434   -2.497851   -1.340021
H       -2.936208   -1.245183   -2.175880
C       -2.752032    1.942038   -0.688026
C       -2.752048    1.942018    0.688092
H       -3.551346    1.476209   -1.256690
H       -2.098867    2.600250   -1.256334
H       -3.551379    1.476173    1.256719
H       -2.098905    2.600218    1.256439

33
Pd-J-t_117, G=-1068.034280 a.u.
C        4.560047    0.054584   -0.000154
C        3.482308    0.943815   -0.000188
C        2.173520    0.456747   -0.000091
C        1.908791   -0.927790   -0.000005
C        3.013660   -1.795354   -0.000002
C        4.322972   -1.318270   -0.000049
H        5.573869    0.444253   -0.000233
H        3.679202    2.009339   -0.000343
H        2.823989   -2.864879    0.000061
H        5.152351   -2.020130   -0.000029
O        1.066292    1.305459   -0.000258
C        1.310709    2.708051    0.000866
H        0.334652    3.192934    0.001282
H        1.865605    3.009534    0.896869
H        1.865547    3.011015   -0.894679
S        0.280032   -1.632289    0.000208
Pd      -1.087329    0.274537   -0.000074
C       -2.888065   -1.723560    1.278144
C       -2.804603   -0.899761    0.000008
H       -2.824179   -1.098046    2.174929
H       -3.855379   -2.251938    1.308765
H       -2.093233   -2.472795    1.333986
H       -3.602865   -0.148388   -0.000263
C       -2.887870   -1.724247   -1.277689
H       -2.093038   -2.473518   -1.332982
H       -3.855208   -2.252586   -1.308176
H       -2.823814   -1.099216   -2.174800
C       -2.251441    2.061724   -0.690476
C       -2.251772    2.061890    0.689577
H       -3.095522    1.680030   -1.256634
H       -1.539243    2.655526   -1.257689
H       -3.096110    1.680302    1.255419
H       -1.539899    2.655864    1.257014

37
Pd-J-t_118, G=-1107.697121 a.u.
C       -4.350620    0.248271   -0.817807
C       -3.355196    1.094067   -0.317982
C       -2.125089    0.560872    0.068466
C       -1.902480   -0.825716   -0.040915
C       -2.903844   -1.657436   -0.548979
C       -4.132496   -1.122367   -0.938610
H       -5.301793    0.677150   -1.117842
H       -3.549103    2.157299   -0.243319
H       -2.715079   -2.723137   -0.635703
H       -4.907177   -1.772028   -1.331959
O       -1.082575    1.323407    0.559599
C       -1.349549    2.695901    0.890252
H       -0.449757    3.065854    1.381739
H       -1.551866    3.285796   -0.009685
H       -2.195132    2.763215    1.581071
S       -0.339566   -1.562446    0.445394
C       -0.477634   -1.565232    2.282502
H        0.466602   -1.948584    2.676004
H       -0.660404   -0.556736    2.654545
H       -1.292851   -2.234711    2.564480
Pd       1.147937    0.345720   -0.026980
C        2.439961   -1.578588   -1.806351
C        2.789126   -0.823787   -0.537166
H        2.125591   -0.914479   -2.618018
H        3.340836   -2.108270   -2.154421
H        1.661852   -2.330384   -1.645061
H        3.568294   -0.081261   -0.729835
C        3.161861   -1.684526    0.655401
H        2.422935   -2.467887    0.853129
H        4.114901   -2.190831    0.435742
H        3.315835   -1.097976    1.567292
C        2.454455    2.176894    0.226525
C        2.035106    2.140818   -1.082171
H        3.437196    1.818744    0.519340
H        1.926460    2.766771    0.971662
H        2.670901    1.749968   -1.871350
H        1.158701    2.695217   -1.408828

37
Pd-J-t_119, G=-1435.855281 a.u.
C       -4.637143   -0.340245    0.002326
C       -3.601042    0.590855    0.006117
C       -2.251785    0.192146    0.001238
C       -2.007773   -1.185229   -0.007557
C       -3.020781   -2.139830   -0.011500
C       -4.346347   -1.705604   -0.006457
H       -5.668162   -0.001140    0.006253
H       -3.844691    1.649506    0.012998
H       -2.780844   -3.197469   -0.018378
H       -5.146894   -2.438687   -0.009401
P       -0.887724    1.430189    0.006680
C       -1.276983    2.504261    1.461296
H       -0.568135    3.338599    1.493521
H       -2.290534    2.914166    1.410308
H       -1.173785    1.926826    2.384547
C       -1.278578    2.518797   -1.436682
H       -0.570769    3.354330   -1.460346
H       -1.175353    1.951029   -2.365913
H       -2.292586    2.926965   -1.380947
Cl      -0.337915   -1.832091   -0.015160
Pd       1.327872    0.175205    0.001181
C        2.942375   -1.926389   -1.263266
C        3.000984   -1.105979    0.014162
H        2.932207   -1.301455   -2.163173
H        3.841787   -2.559402   -1.323900
H        2.077997   -2.597508   -1.299181
H        3.883169   -0.460094    0.010991
C        2.926599   -1.892822    1.311872
H        2.059391   -2.559810    1.356204
H        3.823111   -2.527094    1.398035
H        2.910295   -1.244725    2.195287
C        2.685357    1.825518    0.655857
C        2.682712    1.798353   -0.726360
H        3.488066    1.367810    1.226189
H        2.046110    2.510596    1.204983
H        3.482812    1.318192   -1.281535
H        2.039549    2.459673   -1.299608

39
Pd-J-t_120, G=-1412.524899 a.u.
C       -4.079737   -2.091589    0.000706
C       -2.705339   -2.117734    0.001638
C       -1.724793   -1.063607    0.000881
C       -4.961851   -0.981786   -0.001190
C       -2.048820    0.343344   -0.000313
C       -4.614563    0.346993   -0.002132
C       -3.310938    0.909672   -0.001478
H       -4.559048   -3.067576    0.001478
H       -2.267460   -3.112758    0.003034
H       -6.023588   -1.214744   -0.001832
H       -5.428860    1.066984   -0.003405
C       -0.957462    2.626988    1.452529
H       -0.886164    2.044567    2.375784
H       -0.197872    3.415336    1.487728
H       -1.942006    3.103186    1.402593
H       -3.330005    1.997399   -0.002084
C       -0.958399    2.630691   -1.449315
H       -0.197807    3.418109   -1.483733
H       -0.889091    2.050358   -2.374039
H       -1.942162    3.108228   -1.397013
S       -0.111022   -1.662755    0.001893
P       -0.598951    1.535922    0.000080
Pd       1.449435    0.146425   -0.000558
C        2.993980   -2.101518   -1.283027
C        3.031154   -1.280928   -0.001376
H        2.997081   -1.472801   -2.180533
H        3.888090   -2.742844   -1.332076
H        2.121621   -2.761551   -1.333567
H        3.923118   -0.646548   -0.001964
C        2.996260   -2.102453    1.279705
H        2.123857   -2.762340    1.331448
H        3.890294   -2.744041    1.326566
H        3.001184   -1.474399    2.177658
C        2.971839    1.724094    0.687051
C        2.971544    1.725798   -0.684803
H        3.705547    1.159477    1.253800
H        2.388968    2.446065    1.251690
H        3.705038    1.162540   -1.253193
H        2.388625    2.449288   -1.247426

37
Pd-J-t_121, G=-1374.081326 a.u.
C        4.570570   -0.542932    0.000094
C        3.596984    0.451051    0.000109
C        2.230662    0.126881    0.000072
C        1.821386   -1.224585   -0.000053
C        2.820179   -2.220677   -0.000018
C        4.168850   -1.884355    0.000052
H        5.624564   -0.280512    0.000144
H        3.904428    1.495081    0.000158
H        2.519499   -3.264410   -0.000050
H        4.915916   -2.674328    0.000063
P        0.925976    1.402861    0.000038
C        1.342295    2.493333   -1.441337
H        0.665138    3.354506   -1.463922
H        2.373235    2.860388   -1.394811
H        1.211389    1.925458   -2.367155
C        1.343201    2.494503    1.440257
H        0.665902    3.355567    1.462684
H        1.213112    1.927338    2.366626
H        2.374029    2.861731    1.392663
S        0.125037   -1.756478   -0.000050
Pd      -1.217833    0.192455    0.000208
C       -3.014821   -1.904639    1.274729
C       -2.935222   -1.070519    0.000012
H       -2.979001   -1.280993    2.176050
H       -3.961950   -2.469805    1.301834
H       -2.196117   -2.628349    1.340778
H       -3.762366   -0.348537    0.000246
C       -3.014854   -1.903968   -1.275138
H       -2.196061   -2.627541   -1.341620
H       -3.961916   -2.469235   -1.302470
H       -2.979178   -1.279850   -2.176141
C       -2.536602    1.905736   -0.688030
C       -2.536519    1.905826    0.688396
H       -3.331513    1.429170   -1.252836
H       -1.887234    2.569365   -1.251179
H       -3.331351    1.429311    1.253358
H       -1.887093    2.569534    1.251384

41
Pd-J-t_122, G=-1413.741143 a.u.
C        4.539377   -0.323032   -0.501136
C        3.553976    0.640840   -0.289028
C        2.211346    0.277427   -0.099709
C        1.886674   -1.091480   -0.120467
C        2.869486   -2.061644   -0.348384
C        4.196629   -1.675592   -0.535492
H        5.570633   -0.017094   -0.648371
H        3.838819    1.689190   -0.276217
H        2.596205   -3.112016   -0.385259
H        4.956852   -2.429778   -0.713899
P        0.892607    1.541214    0.141502
C        1.230093    2.798325   -1.172549
H        0.534805    3.636415   -1.055553
H        2.250055    3.191414   -1.118651
H        1.072673    2.352901   -2.159094
C        1.387270    2.427806    1.689782
H        0.711218    3.273513    1.854843
H        1.310260    1.753764    2.547812
H        2.412535    2.807230    1.629490
S        0.201224   -1.699281    0.146703
C        0.262992   -2.048989    1.954606
H        0.513686   -1.147798    2.515927
H       -0.723490   -2.412754    2.246859
H        1.009138   -2.826994    2.129605
Pd      -1.266726    0.262116   -0.031734
C       -3.140679   -2.094151    0.584605
C       -2.935073   -0.990224   -0.440734
H       -3.196424   -1.710356    1.609792
H       -4.093843   -2.606843    0.382912
H       -2.359761   -2.861558    0.535829
H       -3.783335   -0.300467   -0.400442
C       -2.734395   -1.485543   -1.866498
H       -1.894622   -2.183603   -1.950029
H       -3.636439   -2.024166   -2.197722
H       -2.574033   -0.667315   -2.578343
C       -2.588434    2.056895   -0.556564
C       -2.729412    1.820834    0.788720
H       -3.306625    1.675006   -1.275854
H       -1.900128    2.810348   -0.926634
H       -3.562967    1.245466    1.179336
H       -2.143615    2.369625    1.520725

31
Pd-J-t_123, G=-1451.585057 a.u.
C       -4.278147    1.591441   -0.000468
C       -5.109645    0.448604    0.001132
C       -4.701665   -0.865897    0.001795
C       -2.903171    1.681994   -0.001224
C       -3.381380   -1.369170    0.000926
C       -1.860493    0.693018   -0.000688
C       -2.162898   -0.714760   -0.000290
H       -4.797347    2.546575   -0.001076
H       -6.180605    0.632776    0.001812
H       -5.479150   -1.624750    0.002971
H       -2.516086    2.697369   -0.002292
H       -3.315778   -2.453489    0.001313
S       -0.285078    1.373592   -0.000868
Cl      -0.803384   -1.843746   -0.001312
Pd       1.453014   -0.305846   -0.000009
C        2.861765    1.938537    1.285961
C        2.964788    1.140516    0.000850
H        2.888768    1.303221    2.176831
H        3.728816    2.615782    1.342687
H        1.961411    2.559058    1.325343
H        3.866440    0.522723    0.001219
C        2.863043    1.938830   -1.284179
H        1.962732    2.559364   -1.324331
H        3.730142    2.616099   -1.339877
H        2.890946    1.303719   -2.175166
C        2.912037   -1.899059   -0.687479
C        2.911563   -1.899247    0.688012
H        3.679923   -1.382469   -1.255910
H        2.293465   -2.593258   -1.251219
H        3.679070   -1.382848    1.257125
H        2.292586   -2.593602    1.251115

35
Pd-J-t_124, G=-1429.466170 a.u.
C       -4.183271   -1.716424    0.033246
C       -4.946297   -0.647022   -0.499763
C       -4.508664    0.628915   -0.760323
C       -2.840531   -1.775350    0.325351
C       -3.217003    1.171367   -0.535127
C       -1.786811   -0.804482    0.193372
C       -2.038802    0.587418   -0.102503
H       -4.733512   -2.636825    0.212965
H       -5.991231   -0.862633   -0.707155
H       -5.238776    1.329278   -1.156978
H       -2.492312   -2.738043    0.691082
H       -3.142706    2.234919   -0.747832
S       -0.221978   -1.456417    0.453206
S       -0.669964    1.771657    0.053650
C       -0.760010    2.120096    1.860835
H       -0.616936    1.205360    2.438597
H        0.049280    2.821565    2.077128
H       -1.717624    2.588489    2.095900
Pd       1.407239    0.227700   -0.098464
C        2.693452   -2.205962   -1.224743
C        2.946480   -1.204901   -0.109750
H        2.578540   -1.723550   -2.201282
H        3.556784   -2.886079   -1.296949
H        1.808762   -2.823478   -1.039645
H        3.830835   -0.603193   -0.339225
C        3.077024   -1.808055    1.279632
H        2.214900   -2.425245    1.552984
H        3.963185   -2.461589    1.303370
H        3.216769   -1.046440    2.054234
C        2.961670    1.900654   -0.037664
C        2.707482    1.612474   -1.356317
H        3.819074    1.483536    0.481908
H        2.459465    2.725514    0.461084
H        3.354517    0.954048   -1.928017
H        1.990746    2.193982   -1.930019

29
Pd-J-t_125, G=-1413.132564 a.u.
C       -3.250277   -1.587131   -0.000147
C       -2.145621   -0.738675   -0.000100
C       -2.221552    0.661757    0.000013
C       -3.537650    1.183901    0.000152
C       -4.659056    0.364264    0.000110
C       -4.525793   -1.028914   -0.000056
H       -3.109836   -2.663373   -0.000248
H       -3.651714    2.263653    0.000286
H       -5.647946    0.814927    0.000208
H       -5.399067   -1.673872   -0.000093
S       -0.854062    1.771004    0.000115
Cl      -0.541861   -1.544477   -0.000185
Pd       1.148192    0.320052    0.000026
C        2.769846   -1.811229   -1.278659
C        2.803921   -0.981494    0.000132
H        2.781095   -1.183819   -2.177453
H        3.650819   -2.472123   -1.329663
H        1.883860   -2.454626   -1.332355
H        3.699008   -0.348298    0.000080
C        2.769692   -1.810808    1.279200
H        1.883605   -2.454049    1.333085
H        3.650571   -2.471810    1.330438
H        2.781017   -1.183098    2.177783
C        2.450298    1.943585    0.693867
C        2.450346    1.943246   -0.694584
H        3.264263    1.492369    1.253810
H        1.792409    2.604811    1.249538
H        3.264337    1.491771   -1.254274
H        1.792469    2.604195   -1.250600

33
Pd-J-t_126, G=-1391.017019 a.u.
C        2.046138   -0.638945   -0.127172
C        2.176899    0.757957    0.030778
C        3.472498    1.292229   -0.140924
C        4.557028    0.484015   -0.464724
C        4.398538   -0.896399   -0.632806
C        3.134137   -1.454269   -0.462151
H        3.607597    2.363354   -0.023878
H        5.536726    0.936598   -0.596830
H        5.242954   -1.524916   -0.899224
H        2.981610   -2.522565   -0.592681
S        0.456377   -1.444991    0.131302
S        0.833277    1.831170    0.426365
C        0.539049   -1.731487    1.949784
H        0.732289   -0.785645    2.458094
H       -0.420397   -2.144361    2.267767
H        1.338745   -2.448572    2.149208
Pd      -1.132571    0.382962    0.007816
C       -2.944277   -1.992482    0.603517
C       -2.757399   -0.897441   -0.442209
H       -3.035247   -1.585969    1.618305
H       -3.862000   -2.569230    0.401214
H       -2.116789   -2.713081    0.596550
H       -3.636567   -0.240863   -0.420316
C       -2.577709   -1.448943   -1.854083
H       -1.698166   -2.099178   -1.928397
H       -3.452339   -2.051995   -2.150648
H       -2.465313   -0.651319   -2.597966
C       -2.357043    2.134422   -0.697820
C       -2.556475    1.997352    0.657487
H       -3.064861    1.729000   -1.414647
H       -1.607800    2.817616   -1.085318
H       -3.429081    1.482965    1.049531
H       -1.975846    2.576995    1.368966

33
Pd-J-t_127, G=-1452.794466 a.u.
C        3.086326   -1.802157   -0.039709
C        2.064590   -0.879312    0.155358
C        2.229750    0.485844   -0.115137
C        3.469951    0.909949   -0.612990
C        4.506892   -0.001075   -0.815940
C        4.315570   -1.352177   -0.527682
H        2.925886   -2.851742    0.181710
H        3.611605    1.961642   -0.841564
H        5.459762    0.346531   -1.201812
H        5.117350   -2.066645   -0.685286
S        0.933318    1.705772    0.109293
C        1.090961    2.089249    1.903356
H        2.078569    2.514123    2.092379
H        0.325579    2.835031    2.132596
H        0.934597    1.196752    2.511696
Cl       0.519418   -1.510108    0.779517
Pd      -1.260669    0.243873   -0.093168
C       -3.025405   -1.521824    1.325045
C       -2.863127   -1.084591   -0.119308
H       -3.201003   -0.680196    2.003988
H       -3.907581   -2.177601    1.397574
H       -2.171665   -2.101462    1.693012
H       -3.731991   -0.511949   -0.453677
C       -2.513414   -2.177215   -1.111709
H       -1.625831   -2.746137   -0.817734
H       -3.352083   -2.889717   -1.160318
H       -2.363034   -1.791395   -2.125291
C       -2.309778    1.508638   -1.597270
C       -2.660586    1.958569   -0.336796
H       -2.968819    0.860487   -2.167387
H       -1.503221    1.979142   -2.153551
H       -3.606915    1.680830    0.118615
H       -2.144036    2.800222    0.116975

35
Pd-J-t_128, G=-721.713516 a.u.
C        3.272046    1.575596    0.080340
C        0.879562    2.255470   -0.003511
C        3.872351    0.365698    0.067608
C        1.630875   -0.040200   -0.021309
H        4.917645    0.097826    0.094772
N        2.857261   -0.597021    0.004360
N        1.900605    1.312362    0.025754
C        3.143522   -2.031757   -0.022755
H        3.836898   -2.253066   -0.838135
H        3.588444   -2.343223    0.926450
H        2.215776   -2.575859   -0.185405
H        1.210877    3.294912    0.005800
H        3.679164    2.574403    0.119772
N       -0.346152    1.905364   -0.047844
C       -1.332643    2.985241   -0.125224
H       -1.821512    2.955680   -1.102493
H       -2.093848    2.843216    0.643426
H       -0.870502    3.970174    0.009286
Pd      -0.582768   -0.367239   -0.021852
C       -3.297330    0.217983   -1.149399
C       -2.678012   -0.449947    0.070479
H       -2.921813   -0.204764   -2.088097
H       -4.387114    0.061226   -1.138837
H       -3.135810    1.298365   -1.174146
H       -2.923393   -1.516145    0.041519
C       -3.115126    0.113056    1.416854
H       -2.856962    1.168784    1.545926
H       -4.209908    0.040603    1.510881
H       -2.682685   -0.442019    2.256821
C       -0.591961   -2.512798    0.604214
C       -0.641525   -2.471299   -0.774257
H       -1.490653   -2.668685    1.192814
H        0.344893   -2.642816    1.136778
H       -1.580086   -2.592380   -1.306129
H        0.255357   -2.560435   -1.379960

31
Pd-J-t_129, G=-702.311911 a.u.
C       -3.307551   -1.483101   -0.000220
C       -0.950280   -2.313624    0.000204
C       -3.815988   -0.234600   -0.000249
C       -1.547451    0.028349    0.000202
H       -4.839862    0.108100   -0.000485
N       -2.730419    0.658539   -0.000001
N       -1.914302   -1.317241    0.000024
C       -2.907148    2.112049    0.000212
H       -3.458124    2.418371   -0.892866
H       -3.459368    2.417914    0.892675
H       -1.925199    2.581670    0.001044
O        0.245025   -2.061243    0.000313
H       -1.334482   -3.340900    0.000217
H       -3.785542   -2.451058   -0.000430
Pd       0.700248    0.226936    0.000075
C        3.018692   -0.887528   -1.284272
C        2.747485   -0.121230   -0.000202
H        2.789431   -0.298923   -2.179518
H        4.088694   -1.143766   -1.333700
H        2.462868   -1.830030   -1.329672
H        3.269523    0.840307   -0.000435
C        3.019003   -0.887071    1.284068
H        2.463183   -1.829550    1.329982
H        4.089015   -1.143315    1.333308
H        2.790014   -0.298120    2.179158
C        1.097743    2.302684    0.691082
C        1.097321    2.302472   -0.691556
H        2.028227    2.284248    1.250647
H        0.212664    2.576493    1.258062
H        2.027497    2.283812   -1.251630
H        0.211931    2.576161   -1.258110

31
Pd-J-t_130, G=-1025.273433 a.u.
C       -3.420917   -1.363526    0.000639
C       -1.143099   -2.315611   -0.001317
C       -3.873936   -0.096445    0.001331
C       -1.592294    0.072420   -0.000447
H       -4.881230    0.292271    0.002179
N       -2.749264    0.749340    0.000591
N       -2.018510   -1.264368   -0.000441
C       -2.886532    2.206939    0.001551
H       -3.439050    2.524779   -0.886639
H       -3.424827    2.525353    0.898279
H       -1.896969    2.656378   -0.006707
H       -1.610923   -3.298803   -0.001711
H       -3.939073   -2.310275    0.000697
S        0.493459   -2.164423   -0.001775
Pd       0.647674    0.289152   -0.000088
C        3.220247   -0.519405   -1.280247
C        2.752472    0.157830    0.001795
H        2.819862   -0.037360   -2.179259
H        4.317813   -0.458728   -1.343428
H        2.958190   -1.582450   -1.319292
H        3.088288    1.199216    0.001747
C        3.216449   -0.518145    1.285894
H        2.953766   -1.581022    1.325440
H        4.313875   -0.457906    1.351992
H        2.813887   -0.034852    2.183271
C        0.869867    2.459004    0.683310
C        0.871311    2.456942   -0.689525
H        1.797142    2.489539    1.247069
H       -0.034210    2.643521    1.255848
H        1.799734    2.485776   -1.251471
H       -0.031611    2.639517   -1.264530

34
Pd-J-t_131, G=-704.511773 a.u.
C        2.076380    0.821576   -0.000309
C        3.471672    0.812317   -0.001480
C        4.149369   -0.407701   -0.001895
C        3.399830   -1.578474   -0.001044
C        2.004963   -1.487394    0.000100
N        1.343494   -0.324012    0.000418
H        5.234307   -0.437418   -0.002838
H        4.014222    1.752403   -0.002047
H        3.871541   -2.555151   -0.001260
H        1.402783   -2.386218    0.000812
C        1.355857    2.101292    0.000369
H        1.964823    3.011182    0.000149
N        0.079418    2.150435    0.001379
C       -0.576877    3.451753    0.002712
H       -1.218489    3.533428   -0.880871
H       -1.213655    3.533873    0.889773
H        0.138689    4.282516    0.000583
Pd      -0.875582    0.064014    0.000665
C       -1.156729   -2.567781    1.296223
C       -1.584857   -1.890549    0.001331
H       -1.556845   -2.053516    2.176341
H       -1.549380   -3.596104    1.314567
H       -0.071901   -2.640076    1.418325
H       -2.674462   -1.795526    0.001418
C       -1.157164   -2.570270   -1.292379
H       -0.072390   -2.642548   -1.414869
H       -1.549591   -3.598711   -1.308492
H       -1.557733   -2.057826   -2.173344
C       -2.890032    0.725778   -0.695022
C       -2.893133    0.728238    0.684810
H       -3.323111   -0.093958   -1.260062
H       -2.691659    1.633102   -1.258454
H       -3.328890   -0.089426    1.250804
H       -2.697535    1.637654    1.245809

32
Pd-J-t_132, G=-666.002560 a.u.
C        2.249085    0.896220    0.022870
C        3.661000    0.867423    0.065166
C        4.020206   -0.481698    0.044340
C        2.812799   -1.213191   -0.009148
N        1.750556   -0.390475   -0.023090
H        4.321323    1.725243    0.105027
H        5.019945   -0.896758    0.062893
H        2.691680   -2.291288   -0.039996
C        1.326326    1.962000    0.016728
H        1.710133    2.986795    0.034893
N        0.028728    1.770517   -0.015292
C       -0.821977    2.947748   -0.079853
H       -0.246160    3.865825    0.101202
H       -1.294439    3.034179   -1.066082
H       -1.619607    2.894184    0.666892
Pd      -0.434452   -0.360044   -0.022617
C       -3.091027    0.484949   -1.172232
C       -2.516401   -0.247025    0.037594
H       -2.751882    0.040978   -2.115521
H       -4.192324    0.432408   -1.162432
H       -2.823229    1.544906   -1.188174
H       -2.848709   -1.291903   -0.017193
C       -2.975326    0.320473    1.379124
H       -2.635243    1.348768    1.539233
H       -4.076402    0.333069    1.436593
H       -2.611092   -0.280242    2.220724
C       -0.560983   -2.471293    0.622772
C       -0.575948   -2.438938   -0.758378
H       -1.478457   -2.586273    1.192215
H        0.364799   -2.625276    1.168543
H       -1.505252   -2.527342   -1.313254
H        0.338193   -2.565553   -1.330388

30
Pd-J-t_133, G=-685.102508 a.u.
C       -2.098022   -0.975678   -0.000056
C       -3.468590   -1.233339   -0.000007
C       -4.353596   -0.150386    0.000076
C       -3.825790    1.136152    0.000107
C       -2.431877    1.302680    0.000037
N       -1.581136    0.277746   -0.000037
H       -5.426602   -0.312843    0.000105
H       -3.832205   -2.256687   -0.000029
H       -4.470335    2.008967    0.000153
H       -1.996527    2.298092    0.000058
C       -1.122936   -2.080558   -0.000133
H       -1.517136   -3.107869   -0.000255
O        0.095004   -1.905454   -0.000040
Pd       0.788434    0.242896    0.000011
C        2.986307   -1.068301   -1.284031
C        2.782587   -0.284672    0.000052
H        2.803043   -0.463465   -2.178390
H        4.033799   -1.404843   -1.331375
H        2.358696   -1.964419   -1.324878
H        3.368250    0.639045   -0.000016
C        2.986259   -1.068061    1.284288
H        2.358619   -1.964152    1.325286
H        4.033740   -1.404629    1.331707
H        2.802999   -0.463046    2.178527
C        1.293054    2.283778    0.691322
C        1.293139    2.283623   -0.691670
H        2.219654    2.221487    1.254553
H        0.420387    2.604117    1.255149
H        2.219814    2.221177   -1.254761
H        0.420549    2.603838   -1.255686

32
Pd-J-t_134, G=-686.250587 a.u.
C       -1.789375    1.824839    0.000745
H       -2.476987    2.676269    0.000255
N       -0.513853    1.992607    0.003474
C        0.001214    3.357896    0.007312
H        0.619139    3.514395    0.898169
H        0.632374    3.514681   -0.874090
H       -0.800179    4.106272    0.001485
C       -2.405926    0.528338   -0.001494
C       -3.712614    0.117687   -0.004491
O       -1.578027   -0.580947    0.000352
C       -3.700878   -1.309186   -0.004991
H       -4.580908    0.762462   -0.006157
C       -2.393449   -1.685512   -0.002065
H       -4.555941   -1.969955   -0.007106
H       -1.894843   -2.641726   -0.001219
Pd       0.786982    0.101896    0.001486
C        1.195638   -2.416890   -1.284405
C        1.666141   -1.763276    0.004053
H        1.590536   -1.914524   -2.173299
H        1.552552   -3.458169   -1.315128
H        0.103400   -2.455695   -1.369519
H        2.753121   -1.647104    0.004275
C        1.194415   -2.409266    1.295976
H        0.102070   -2.447309    1.380546
H        1.550873   -3.450528    1.332858
H        1.589107   -1.902108    2.182260
C        2.691584    0.979328    0.680610
C        2.685123    0.971288   -0.706698
H        3.234592    0.225798    1.243649
H        2.399565    1.865762    1.236795
H        3.222679    0.211085   -1.265949
H        2.387611    1.851027   -1.270613

34
Pd-J-t_135, G=-991.101805 a.u.
C        2.171973    0.603268    0.110002
C        3.560231    0.408268    0.180640
C        4.102474   -0.854389   -0.037534
C        3.236155   -1.904031   -0.327285
C        1.865053   -1.649503   -0.351009
N        1.322707   -0.444738   -0.122420
H        5.175719   -1.010063    0.009987
H        4.201097    1.258139    0.390430
H        3.598086   -2.907830   -0.520650
H        1.174812   -2.456012   -0.552259
C        1.633175    1.949208    0.241065
H        2.327662    2.716107    0.577402
C       -0.243629    4.085194    0.174509
H       -0.689103    4.580439   -0.693826
H       -0.948315    4.168912    1.009479
H        0.686555    4.593930    0.442040
P        0.057287    2.300111   -0.216361
Pd      -0.929594   -0.057893   -0.077105
C       -0.843515   -2.532532    1.575065
C       -1.572295   -2.025851    0.341878
H       -0.968522   -1.858162    2.428735
H       -1.275420   -3.503272    1.865372
H        0.226169   -2.692497    1.420103
H       -2.625664   -1.875958    0.590330
C       -1.480107   -2.882793   -0.910925
H       -0.464892   -3.004631   -1.298949
H       -1.849270   -3.893606   -0.676181
H       -2.099523   -2.492994   -1.724555
C       -3.024363    0.367352   -0.770602
C       -2.967077    0.672415    0.572236
H       -3.438350   -0.574943   -1.115549
H       -2.890114    1.134323   -1.528266
H       -3.329615   -0.017303    1.328232
H       -2.796713    1.690394    0.909085

30
Pd-J-t_136, G=-1008.069685 a.u.
C        2.192577    0.931501   -0.000150
C        3.585082    1.095108   -0.000215
C        4.405426   -0.035057    0.000240
C        3.803230   -1.287591    0.000706
C        2.400924   -1.366590    0.000686
N        1.607951   -0.297918    0.000289
H        5.485888    0.066464    0.000272
H        4.011836    2.093116   -0.000603
H        4.392060   -2.198829    0.001120
H        1.911856   -2.336326    0.001055
C        1.332609    2.100718   -0.000649
H        1.833405    3.068922   -0.001063
S       -0.311593    2.097986   -0.000708
Pd      -0.753098   -0.296476    0.000287
C       -3.218953    0.694998   -1.283125
C       -2.820612   -0.016594    0.000502
H       -2.860068    0.177335   -2.179090
H       -4.317862    0.724908   -1.345627
H       -2.868532    1.731926   -1.319224
H       -3.219401   -1.035168    0.000323
C       -3.218069    0.694211    1.284850
H       -2.867555    1.731094    1.321380
H       -4.316938    0.724164    1.348090
H       -2.858667    0.175936    2.180259
C       -1.042462   -2.450895    0.684724
C       -1.042526   -2.449643   -0.688159
H       -1.968721   -2.460286    1.251427
H       -0.139711   -2.656582    1.254160
H       -1.968835   -2.457946   -1.254794
H       -0.139790   -2.654194   -1.258032

28
Pd-J-t_137, G=-646.609226 a.u.
C       -2.192699   -0.942576    0.000227
C       -3.613066   -0.912026   -0.000540
C       -3.968968    0.429118   -0.000480
C       -2.752603    1.165206    0.000302
N       -1.691496    0.356565    0.000752
H       -4.272552   -1.771150   -0.001089
H       -4.967806    0.846676   -0.000906
H       -2.637030    2.244474    0.000689
C       -1.280884   -2.004352    0.000048
H       -1.657331   -3.036498   -0.000297
O       -0.017061   -1.851968    0.000236
Pd       0.518693    0.247023    0.000219
C        2.796411   -1.036748   -1.275675
C        2.522025   -0.247869   -0.000220
H        2.618359   -0.438231   -2.176918
H        3.848551   -1.364364   -1.301737
H        2.169139   -1.932564   -1.329477
H        3.101574    0.684274   -0.000191
C        2.796754   -1.036979    1.275047
H        2.169518   -1.932808    1.328861
H        3.848920   -1.364542    1.300804
H        2.618917   -0.438585    2.176415
C        0.959311    2.279336    0.691882
C        0.958956    2.279029   -0.692569
H        1.889258    2.246187    1.252190
H        0.074072    2.568025    1.251227
H        1.888635    2.245603   -1.253308
H        0.073439    2.567434   -1.251613

28
Pd-J-t_138, G=-969.589500 a.u.
C        2.339143   -0.845954   -0.000087
C        3.759719   -0.648751   -0.000238
C        3.964331    0.714144    0.000088
C        2.663135    1.309663    0.000364
N        1.700215    0.396355    0.000218
H        4.506406   -1.432827   -0.000495
H        4.907481    1.245139    0.000119
H        2.433088    2.370592    0.000639
C        1.602394   -2.013331   -0.000267
H        2.133522   -2.964282   -0.000516
S       -0.099919   -2.085728   -0.000129
Pd      -0.518613    0.297051    0.000289
C       -3.030946   -0.697150    1.275569
C       -2.583107    0.011980   -0.000010
H       -2.698102   -0.170631    2.177615
H       -4.131620   -0.750340    1.312592
H       -2.651354   -1.722956    1.330817
H       -2.996741    1.029087   -0.000133
C       -3.030817   -0.697394   -1.275504
H       -2.651238   -1.723214   -1.330534
H       -4.131488   -0.750589   -1.312645
H       -2.697867   -0.171052   -2.177611
C       -0.783169    2.420724   -0.688903
C       -0.783134    2.421470    0.687420
H       -1.710846    2.441759   -1.252829
H        0.123793    2.617617   -1.252795
H       -1.710780    2.443113    1.251370
H        0.123851    2.618985    1.251059

28
Pd-J-t_139, G=-666.850175 a.u.
C        2.452485   -0.847069   -0.000490
C        3.832519   -0.893419   -0.000469
C        4.286450    0.448509    0.000556
C        3.161086    1.230187    0.000926
O        2.038924    0.470579    0.000357
H        4.438261   -1.789933   -0.001028
H        5.309180    0.797303    0.000909
H        3.009048    2.299590    0.001630
C        1.459715   -1.868942   -0.001208
H        1.831317   -2.902983   -0.001864
O        0.228983   -1.678800   -0.001096
Pd      -0.714952    0.312143    0.000267
C       -2.674779   -1.337947    1.286808
C       -2.603009   -0.545619    0.000718
H       -2.570433   -0.708308    2.175908
H       -3.669275   -1.809310    1.340598
H       -1.931010   -2.138956    1.318739
H       -3.288866    0.305209    0.001248
C       -2.676234   -1.337488   -1.285561
H       -1.932516   -2.138488   -1.318613
H       -3.670814   -1.808777   -1.338410
H       -2.572829   -0.707526   -2.174539
C       -1.466858    2.269029   -0.692746
C       -1.466885    2.269963    0.690466
H       -2.378208    2.095320   -1.258319
H       -0.638957    2.695975   -1.254577
H       -2.378281    2.097120    1.256234
H       -0.639028    2.697741    1.251729

28
Pd-J-t_140, G=-989.810228 a.u.
C        2.387000    1.704066   -0.000152
C        3.728595    1.432133   -0.000263
C        3.842044    0.022154   -0.000179
C        2.556304   -0.494568   -0.000038
O        1.654112    0.558683   -0.000027
H        1.825870    2.626331   -0.000148
H        4.528674    2.158564   -0.000373
H        4.752308   -0.562478   -0.000227
C        2.088723   -1.823981    0.000098
H        2.876227   -2.578176    0.000109
S        0.516163   -2.349208    0.000246
Pd      -0.894780   -0.195019    0.000090
C       -1.327490    2.287209   -1.290851
C       -1.814194    1.655946    0.000164
H       -1.746415    1.799520   -2.176386
H       -1.639860    3.343060   -1.321999
H       -0.233549    2.284303   -1.380786
H       -2.899460    1.530390    0.000155
C       -1.327455    2.286889    1.291322
H       -0.233509    2.283910    1.381250
H       -1.639753    3.342754    1.322703
H       -1.746411    1.799030    2.176748
C       -2.781734   -1.131247    0.693138
C       -2.781403   -1.130932   -0.694305
H       -3.342113   -0.388092    1.253316
H       -2.457539   -2.004743    1.252641
H       -3.341506   -0.387510   -1.254406
H       -2.456942   -2.004170   -1.254055

39
Pd-J-t_141, G=-836.802770 a.u.
C       -3.192195    0.181714    0.000170
C       -1.317321   -1.456653   -0.000356
C       -2.284547   -2.466872    0.000063
C       -3.665983   -2.156555    0.000464
C       -4.147036   -0.866408    0.000504
C       -3.212048    1.560491    0.000130
C       -1.011266    0.950928   -0.000580
H       -1.971990   -3.501725    0.000144
H       -4.372299   -2.983294    0.000778
H       -5.206231   -0.638133    0.000845
H       -4.038687    2.253069    0.000357
N       -1.889468    1.985635   -0.000369
N       -1.824939   -0.147893   -0.000246
C       -1.531372    3.395612    0.000072
H       -1.939330    3.888855   -0.888267
H       -1.931906    3.886760    0.892972
H       -0.448078    3.492795   -0.004408
N        0.021748   -1.550317   -0.000894
C        0.516730   -2.915898   -0.001314
H        1.602566   -2.923267   -0.002852
H        0.179809   -3.473264    0.887560
H        0.177369   -3.473459   -0.889119
Pd       1.062722    0.310740   -0.000183
C        3.338855   -1.240003   -1.287625
C        3.028724   -0.477346    0.000996
H        3.230513   -0.592709   -2.166448
H        4.378384   -1.609760   -1.279655
H        2.692215   -2.107480   -1.446827
H        3.672774    0.412014    0.002194
C        3.336569   -1.241760    1.289123
H        2.690036   -2.109781    1.445674
H        4.376297   -1.610988    1.282709
H        3.226132   -0.595815    2.168675
C        1.952517    2.205018    0.693334
C        1.953813    2.204781   -0.692748
H        2.848264    1.952755    1.251907
H        1.175997    2.706617    1.261668
H        2.850588    1.952373   -1.249594
H        1.178336    2.706127   -1.262745

43
Pd-J-t_142, G=-876.470900 a.u.
C       -3.176299    0.444385    0.169921
C       -1.528731   -1.358005   -0.025757
C       -2.521540   -2.260392    0.206235
C       -3.873227   -1.832952    0.435696
C       -4.205608   -0.510807    0.398942
C       -3.094221    1.813040    0.103010
C       -0.961013    1.030770   -0.149711
H       -2.303159   -3.320325    0.196114
H       -4.631998   -2.585438    0.621024
H       -5.222711   -0.168440    0.553371
H       -3.862105    2.566277    0.183774
N       -1.762628    2.127037   -0.092451
N       -1.848729   -0.005363   -0.009309
C       -1.298039    3.510926   -0.183309
H       -2.028171    4.098303   -0.743971
H       -1.182544    3.942649    0.815447
H       -0.346882    3.538201   -0.711552
N       -0.153786   -1.652867   -0.362132
C        0.295323   -2.913465    0.277600
H       -0.244120   -3.781383   -0.121468
H        1.354437   -3.054383    0.072173
H        0.139542   -2.852666    1.355829
C       -0.033579   -1.776762   -1.853744
H        1.015130   -1.923267   -2.115550
H       -0.622293   -2.630523   -2.212667
H       -0.396108   -0.862389   -2.326223
Pd       1.130792    0.362482    0.009974
C        3.507176   -1.354155   -0.772062
C        3.040934   -0.462658    0.371931
H        3.517046   -0.823575   -1.731334
H        4.537593   -1.692204   -0.581994
H        2.906628   -2.261333   -0.893958
H        3.719686    0.393897    0.425929
C        2.999919   -1.128679    1.742522
H        2.312013   -1.977804    1.790868
H        3.998305   -1.517275    1.998457
H        2.719613   -0.422967    2.532942
C        2.009298    2.301683    0.640817
C        2.217521    2.161286   -0.719584
H        2.798559    2.082831    1.353086
H        1.174407    2.875001    1.028602
H        3.174123    1.828176   -1.109422
H        1.545074    2.607542   -1.446068

35
Pd-J-t_143, G=-817.422000 a.u.
C       -3.122372    0.084672   -0.000256
C       -1.216732   -1.523462    0.000300
C       -2.147566   -2.552038    0.000020
C       -3.538938   -2.271714   -0.000375
C       -4.047225   -0.992161   -0.000545
C       -3.167773    1.464075   -0.000429
C       -0.952135    0.898145    0.000330
H       -1.780227   -3.571041    0.000050
H       -4.228878   -3.111955   -0.000605
H       -5.112436   -0.792609   -0.000928
H       -4.006211    2.142489   -0.000592
N       -1.851355    1.911371   -0.000140
N       -1.748822   -0.220070    0.000198
C       -1.494967    3.321663    0.001270
H       -1.901131    3.816962   -0.886621
H       -1.891786    3.813230    0.895486
H       -0.409066    3.408322   -0.004287
O        0.068580   -1.623726    0.000503
Pd       1.128413    0.219327    0.000086
C        2.944745   -1.707423   -1.273229
C        2.912101   -0.869289    0.000171
H        2.958869   -1.084371   -2.176096
H        3.848400   -2.339316   -1.297222
H        2.073991   -2.368520   -1.329151
H        3.747310   -0.155775    0.000147
C        2.944488   -1.706993    1.273856
H        2.073774   -2.368137    1.329791
H        3.848191   -2.338803    1.298279
H        2.958353   -1.083642    2.176523
C        2.224317    1.984704    0.692171
C        2.224267    1.983713   -0.694598
H        3.086331    1.630556    1.249474
H        1.510344    2.576997    1.256322
H        3.086273    1.628773   -1.251414
H        1.510258    2.575125   -1.259661

43
Pd-J-t_144, G=-1163.121223 a.u.
C       -3.281608    0.505913    0.128522
C       -1.637794   -1.308555    0.066707
C       -2.654540   -2.205069    0.209873
C       -4.018864   -1.774133    0.329275
C       -4.329451   -0.445674    0.280933
C       -3.193211    1.872856    0.047603
C       -1.046891    1.083071   -0.065260
H       -2.433503   -3.266976    0.223567
H       -4.799319   -2.517783    0.448387
H       -5.352731   -0.094409    0.357621
H       -3.962409    2.628685    0.069351
N       -1.851910    2.182630   -0.066700
N       -1.948712    0.050343    0.046274
C       -1.397580    3.561855   -0.245726
H       -1.250792    3.778934   -1.307596
H       -2.154860    4.237760    0.154519
H       -0.467514    3.721255    0.295750
C        0.505797   -3.035550    0.975057
H       -0.163768   -3.882258    0.793502
H        1.536158   -3.372394    0.833451
H        0.387004   -2.695106    2.006978
C        0.194242   -2.428119   -1.859841
H        1.223306   -2.696321   -2.112004
H       -0.431039   -3.326054   -1.888960
H       -0.169701   -1.711141   -2.600798
P        0.148984   -1.651463   -0.185517
Pd       1.101912    0.487527   -0.023310
C        3.502933   -1.313350   -0.872625
C        3.089221   -0.262696    0.153431
H        3.257827   -1.014901   -1.898282
H        4.592282   -1.466511   -0.832385
H        3.047179   -2.292652   -0.682828
H        3.678005    0.638008   -0.049529
C        3.341392   -0.697363    1.595447
H        2.788682   -1.604340    1.862085
H        4.410099   -0.920190    1.741238
H        3.072043    0.077187    2.322515
C        2.024403    2.550736    0.668923
C        2.011312    2.558377   -0.694418
H        2.911576    2.261795    1.222615
H        1.222851    2.985010    1.258196
H        2.887406    2.273236   -1.268686
H        1.196713    3.000258   -1.258126

35
Pd-J-t_145, G=-1140.402255 a.u.
C        3.208119    0.305840    0.005871
C        1.543505   -1.514189   -0.013028
C        2.588661   -2.410536   -0.013801
C        3.942573   -1.971837   -0.006692
C        4.267164   -0.639304    0.003356
C        3.103819    1.677064    0.011938
C        0.959474    0.870923   -0.009875
H        2.358048   -3.469409   -0.017862
H        4.731581   -2.718594   -0.007877
H        5.294287   -0.292257    0.010626
H        3.865043    2.441113    0.019414
N        1.751492    1.976794   -0.001134
N        1.874885   -0.157424   -0.006407
C        1.269252    3.349733    0.053974
H        1.301137    3.729295    1.080863
H        1.899745    3.980957   -0.578039
H        0.247135    3.390772   -0.314703
S       -0.147168   -1.930414   -0.013402
Pd      -1.132947    0.233005   -0.006445
C       -3.257727   -1.472333    1.321936
C       -3.050080   -0.679370    0.032645
H       -3.077108   -0.859709    2.213610
H       -4.294779   -1.844033    1.382095
H       -2.593360   -2.340853    1.381184
H       -3.749573    0.167329    0.036974
C       -3.310053   -1.505975   -1.225268
H       -2.643859   -2.372726   -1.291563
H       -4.346246   -1.884673   -1.230399
H       -3.172008   -0.915977   -2.139480
C       -2.145828    2.092379   -0.747048
C       -2.114216    2.149657    0.630750
H       -3.031117    1.750593   -1.273426
H       -1.407034    2.599391   -1.359952
H       -2.974149    1.851606    1.222110
H       -1.350122    2.707652    1.161534

39
Pd-J-t_146, G=-1180.054483 a.u.
C       -3.197999    0.482317   -0.168592
C       -1.624843   -1.382994   -0.132009
C       -2.651356   -2.244199   -0.371529
C       -3.996523   -1.762226   -0.509022
C       -4.267390   -0.428531   -0.398945
C       -3.072551    1.841981   -0.026811
C       -0.955942    0.984200    0.130110
H       -2.443327   -3.305585   -0.449138
H       -4.793540   -2.473211   -0.696614
H       -5.276187   -0.041313   -0.492342
H       -3.819221    2.620497   -0.043652
N       -1.729176    2.104104    0.153392
N       -1.879855   -0.016424   -0.053890
C       -1.218005    3.465900    0.309538
H       -1.055951    3.927936   -0.668834
H       -1.944133    4.058776    0.869160
H       -0.283418    3.438012    0.866828
S        0.067114   -1.895403    0.112762
C        0.050120   -2.222315    1.931112
H       -0.591417   -3.084179    2.123084
H        1.078052   -2.454318    2.215285
H       -0.300873   -1.344082    2.473996
Pd       1.166721    0.326704   -0.023024
C        2.946081   -1.060509   -1.883097
C        3.037805   -0.561213   -0.445527
H        2.641847   -0.272888   -2.582552
H        3.933380   -1.418725   -2.214884
H        2.248797   -1.898878   -1.989969
H        3.760488    0.258672   -0.389086
C        3.435544   -1.633654    0.560402
H        2.809919   -2.531216    0.484914
H        4.469077   -1.958729    0.366107
H        3.404788   -1.271393    1.594777
C        2.311023    2.072635    0.862249
C        2.132520    2.323083   -0.478715
H        3.241385    1.659950    1.239586
H        1.633393    2.471503    1.611531
H        2.918295    2.113607   -1.197904
H        1.317965    2.943002   -0.836876

34
Pd-J-t_147, G=-1184.943088 a.u.
C       -4.196734   -1.731875   -0.000133
C       -2.827036   -2.002114    0.000045
C       -1.768262   -1.093739    0.000151
C       -4.874697   -0.507692   -0.000269
C       -1.788749    0.301452    0.000117
C       -4.337703    0.776802   -0.000257
C       -2.992721    1.157778   -0.000081
H       -4.829325   -2.616029   -0.000182
H       -2.549447   -3.051570    0.000110
H       -5.959328   -0.569906   -0.000402
H       -5.053810    1.595948   -0.000383
C       -1.113101    2.373183    0.000183
H       -0.397860    3.186968    0.000302
C       -2.495895    2.477102   -0.000014
H       -3.082548    3.385577   -0.000102
N       -0.678957    1.080136    0.000270
Cl      -0.162801   -1.857517    0.000353
Pd       1.428854    0.264112    0.000044
C        3.243728   -1.573855   -1.286371
C        3.225422   -0.763125   -0.000228
H        3.178708   -0.943966   -2.180119
H        4.194640   -2.125536   -1.350198
H        2.441750   -2.319401   -1.328658
H        4.034612   -0.027467   -0.000234
C        3.244044   -1.574150    1.285722
H        2.442155   -2.319794    1.327984
H        4.195035   -2.125728    1.349243
H        3.179115   -0.944477    2.179629
C        2.490182    2.077505    0.692746
C        2.490091    2.077537   -0.692758
H        3.365435    1.763629    1.253813
H        1.738685    2.623414    1.256800
H        3.365272    1.763689   -1.253950
H        1.738536    2.623500   -1.256685

34
Pd-J-t_148, G=-1184.978639 a.u.
C       -2.647251   -2.337941    0.000230
C       -1.657747   -1.383180   -0.000277
C       -1.936575    0.008872   -0.000268
C       -3.319948    0.388185    0.000255
C       -4.333202   -0.605171    0.000806
C       -4.004039   -1.940333    0.000796
H       -2.387293   -3.391142    0.000187
C       -3.623098    1.772605    0.000154
H       -5.372644   -0.290995    0.001212
H       -4.777087   -2.701533    0.001209
C       -2.602954    2.694062   -0.000471
C       -1.273809    2.226772   -0.000917
H       -4.662888    2.087382    0.000558
H       -2.796597    3.761010   -0.000625
H       -0.459051    2.944596   -0.001393
N       -0.933838    0.944337   -0.000784
Cl       0.022852   -1.942932   -0.001020
Pd       1.311180    0.287205   -0.000164
C        3.300257   -1.385198   -1.286804
C        3.196840   -0.584564    0.000518
H        3.157182   -0.766216   -2.178996
H        4.310974   -1.817134   -1.354423
H        2.592924   -2.220142   -1.326281
H        3.923639    0.231971    0.001141
C        3.299012   -1.386045    1.287424
H        2.591889   -2.221225    1.325504
H        4.309786   -1.817705    1.355945
H        3.154709   -0.767719    2.179875
C        2.227513    2.180132    0.693370
C        2.228317    2.180628   -0.691181
H        3.122642    1.931320    1.255570
H        1.440223    2.669733    1.260631
H        3.124101    1.932254   -1.252531
H        1.441700    2.670643   -1.259019

34
Pd-J-t_149, G=-824.586432 a.u.
C       -4.035998   -1.858300   -0.000320
C       -2.658269   -2.073394   -0.000346
C       -1.655146   -1.112759   -0.000174
C       -4.759462   -0.656762   -0.000127
C       -1.728404    0.276098    0.000068
C       -4.279534    0.650325    0.000084
C       -2.949901    1.090081    0.000170
H       -4.637295   -2.763774   -0.000471
H       -2.308531   -3.101666   -0.000524
H       -5.840609   -0.763343   -0.000149
H       -5.032019    1.436192    0.000196
C       -1.100251    2.357355    0.000420
H       -0.405966    3.189239    0.000574
C       -2.487433    2.422944    0.000394
H       -3.096743    3.316346    0.000528
N       -0.632460    1.076111    0.000215
F       -0.383812   -1.620659   -0.000265
Pd       1.438521    0.205987    0.000093
C        2.863737   -1.824298   -1.285358
C        3.063652   -1.042581    0.000308
H        3.047834   -1.217145   -2.177041
H        3.567322   -2.671120   -1.313992
H        1.857890   -2.260781   -1.355211
H        4.001934   -0.482141    0.000278
C        2.863361   -1.823546    1.286381
H        1.857406   -2.259787    1.356302
H        3.566726   -2.670534    1.315597
H        3.047459   -1.215949    2.177761
C        2.684928    1.885128    0.693237
C        2.684577    1.884496   -0.695236
H        3.525633    1.483697    1.251998
H        1.999490    2.514209    1.255040
H        3.524997    1.482525   -1.254038
H        1.998855    2.513061   -1.257267

34
Pd-J-t_150, G=-824.619765 a.u.
C       -2.393430   -2.426214   -0.000479
C       -1.486721   -1.402789   -0.000045
C       -1.849563   -0.036795    0.000142
C       -3.248457    0.261749   -0.000053
C       -4.193274   -0.798405   -0.000519
C       -3.774359   -2.110227   -0.000734
H       -2.048856   -3.454763   -0.000603
C       -3.615626    1.631296    0.000273
H       -5.251904   -0.557307   -0.000682
H       -4.498551   -2.917979   -0.001091
C       -2.638099    2.600296    0.000743
C       -1.284214    2.204043    0.000845
H       -4.668173    1.900345    0.000152
H       -2.885769    3.656084    0.001035
H       -0.501859    2.958347    0.001124
N       -0.887184    0.938885    0.000541
F       -0.142876   -1.702777    0.000253
Pd       1.311321    0.239180    0.000164
C        2.955450   -1.647869   -1.285589
C        3.055311   -0.847921    0.000288
H        3.040312   -1.019509   -2.177818
H        3.779607   -2.377517   -1.321775
H        2.025417   -2.226657   -1.345134
H        3.920629   -0.180187   -0.000033
C        2.955279   -1.646568    1.286993
H        2.025031   -2.224979    1.347170
H        3.779120   -2.376545    1.323835
H        3.040458   -1.017379    2.178602
C        2.391315    2.026778    0.692135
C        2.390734    2.025746   -0.695774
H        3.264361    1.704132    1.252110
H        1.653684    2.592729    1.255622
H        3.263283    1.702217   -1.256008
H        1.652547    2.590771   -1.259455

36
Pd-J-t_151, G=-780.666323 a.u.
C        3.281454    1.445316    0.000118
C        1.882449    0.992877    0.000501
C        4.296139    0.541419   -0.001227
C        1.698956   -0.457269   -0.000648
C        2.802097   -1.390476   -0.002246
C        4.074917   -0.898758   -0.002556
C        2.177518   -2.700126   -0.002575
H        2.675243   -3.659799   -0.003600
C        0.835141   -2.470144   -0.001279
H        5.323111    0.893368   -0.001328
H        4.940148   -1.556497   -0.003684
H        0.029423   -3.188776   -0.000956
N        0.540903   -1.084385   -0.000028
H        3.507534    2.504104    0.001386
C        0.815792    3.159841    0.006093
H        0.250173    3.514677   -0.863428
H        0.286110    3.509262    0.900475
H        1.809346    3.613767   -0.012811
N        0.800250    1.710304    0.002369
Pd      -1.133680    0.300260    0.001132
C       -2.548751   -1.916905    1.293016
C       -2.647142   -1.117163    0.003120
H       -2.637443   -1.281907    2.180712
H       -3.376706   -2.641821    1.328711
H       -1.617839   -2.485131    1.374722
H       -3.573735   -0.535353    0.004009
C       -2.553060   -1.920248   -1.284968
H       -1.621944   -2.487818   -1.368757
H       -3.380476   -2.645993   -1.315599
H       -2.645505   -1.287678   -2.173989
C       -2.597836    1.843598   -0.698482
C       -2.599025    1.851854    0.679037
H       -3.361562    1.316665   -1.262628
H       -1.995119    2.547648   -1.265599
H       -3.363951    1.331931    1.248078
H       -1.997485    2.563039    1.238404

38
Pd-J-t_152, G=-819.583352 a.u.
C       -3.797450    1.933733    0.001085
C       -2.424550    2.051849    0.001065
C       -1.392187    1.045778    0.000287
C       -4.658578    0.807141    0.000382
C       -1.726182   -0.355418   -0.000201
C       -4.294524   -0.519261   -0.000341
C       -2.987147   -1.048803   -0.000542
H       -4.320569    2.889637    0.001756
H       -5.723281    1.027592    0.000483
H       -5.100246   -1.252360   -0.000772
C       -1.271885   -2.504176   -0.001088
H       -0.644313   -3.388101   -0.001331
C       -2.651734   -2.433878   -0.001145
H       -3.351109   -3.260143   -0.001522
N       -0.716280   -1.254704   -0.000581
N       -0.088964    1.362630    0.000083
C        0.271136    2.771699    0.000340
H       -0.108389    3.298100   -0.888619
H       -0.106766    3.297358    0.890436
H        1.352471    2.872197   -0.000632
H       -2.072305    3.075827    0.001760
Pd       1.233598   -0.332777   -0.000400
C        3.307361    1.430574    1.286561
C        3.086849    0.636078   -0.000798
H        3.256357    0.781168    2.168415
H        4.304925    1.900592    1.282084
H        2.577611    2.232402    1.432716
H        3.817897   -0.182770   -0.000908
C        3.306132    1.429849   -1.288828
H        2.576146    2.231513   -1.434764
H        4.303644    1.899992   -1.285537
H        3.254404    0.779899   -2.170237
C        2.253153   -2.167924   -0.688474
C        2.252369   -2.165616    0.694358
H        3.130032   -1.863389   -1.251535
H        1.490501   -2.701058   -1.248121
H        3.128599   -1.859141    1.257379
H        1.489018   -2.696816    1.254898

38
Pd-J-t_153, G=-819.604519 a.u.
C       -2.175229    2.416661    0.000235
C       -1.262286    1.339234   -0.000153
C       -1.851815    0.016654   -0.000197
C       -3.272084   -0.172251    0.000126
C       -4.130644    0.952482    0.000513
C       -3.565517    2.213245    0.000562
H       -1.807168    3.434488    0.000329
C       -3.744179   -1.508290    0.000058
H       -5.207057    0.809603    0.000777
H       -4.211985    3.088172    0.000871
C       -2.856789   -2.562296   -0.000336
C       -1.477832   -2.282113   -0.000669
H       -4.816979   -1.686556    0.000328
H       -3.197532   -3.592914   -0.000398
H       -0.752583   -3.091276   -0.001030
N       -0.998890   -1.044559   -0.000591
N        0.093110    1.458849   -0.000516
C        0.590302    2.819213   -0.000882
H        0.256628    3.382506    0.886978
H        1.676941    2.827086   -0.001613
H        0.255429    3.382367   -0.888363
Pd       1.124385   -0.361174   -0.000189
C        3.396381    1.125592    1.289777
C        3.081729    0.369072    0.000418
H        3.266725    0.483221    2.168452
H        4.445130    1.466150    1.282787
H        2.771228    2.009794    1.438019
H        3.698702   -0.537939    0.001047
C        3.397377    1.124435   -1.289393
H        2.772077    2.008287   -1.439149
H        4.446006    1.465358   -1.281747
H        3.268782    0.481130   -2.167542
C        1.924381   -2.301617   -0.691358
C        1.923614   -2.300997    0.693359
H        2.829629   -2.097401   -1.254385
H        1.116764   -2.758588   -1.255932
H        2.828234   -2.096253    1.257209
H        1.115338   -2.757410    1.257435

42
Pd-J-t_154, G=-859.242376 a.u.
C       -3.933628   -1.733370    0.416464
C       -2.568473   -1.914871    0.175254
C       -1.559317   -0.971637   -0.058068
C       -4.706912   -0.569153    0.461749
C       -1.743856    0.418665   -0.081895
C       -4.285451    0.744316    0.280137
C       -2.987037    1.201023    0.042250
H       -4.485508   -2.657137    0.574173
H       -2.263256   -2.954074    0.160972
H       -5.766850   -0.711617    0.653261
H       -5.052967    1.513191    0.341180
N       -0.701820    1.266056   -0.260297
C       -1.210597    2.530117   -0.270537
H       -0.554849    3.383490   -0.397818
N       -0.198937   -1.438253   -0.366445
C        0.156945   -2.705472    0.317186
H       -0.038786   -2.615924    1.387490
H       -0.390441   -3.566438   -0.085928
H        1.217730   -2.893075    0.164010
C       -0.090990   -1.625011   -1.850665
H       -0.331107   -0.688613   -2.355888
H        0.930862   -1.916445   -2.098551
H       -0.780502   -2.409183   -2.191006
C       -2.586709    2.547091   -0.099831
H       -3.229487    3.416215   -0.067144
Pd       1.308959    0.388080    0.003092
C        3.502156   -1.470202   -0.808883
C        3.145186   -0.543050    0.345515
H        3.502750   -0.949060   -1.772967
H        4.517953   -1.866547   -0.657760
H        2.843282   -2.341032   -0.890201
H        3.876088    0.270818    0.366366
C        3.104990   -1.199267    1.720288
H        2.361381   -1.998230    1.796812
H        4.082652   -1.656355    1.938777
H        2.904076   -0.473792    2.516082
C        2.222875    2.257307    0.766850
C        2.415535    2.211368   -0.602456
H        3.017539    1.988022    1.455761
H        1.385202    2.797380    1.198936
H        3.365693    1.902740   -1.027726
H        1.733415    2.712237   -1.284020

42
Pd-J-t_155, G=-859.281157 a.u.
C       -2.294621   -2.293244    0.272247
C       -1.406372   -1.277650   -0.026037
C       -1.879170    0.068345   -0.042486
C       -3.266763    0.331319    0.183514
C       -4.144347   -0.742233    0.482432
C       -3.658376   -2.025449    0.541819
H       -1.966794   -3.325205    0.295578
C       -3.705749    1.676754    0.106820
H       -5.193859   -0.532581    0.666423
H       -4.319114   -2.853294    0.778186
C       -2.801600    2.676405   -0.169129
C       -1.445339    2.330436   -0.332350
H       -4.756391    1.902183    0.267376
H       -3.104204    3.715093   -0.244223
H       -0.709982    3.109240   -0.514551
N       -0.991015    1.086985   -0.263873
N       -0.012210   -1.534506   -0.404250
C        0.505059   -2.785831    0.200241
H        0.005469   -3.670649   -0.212490
H        1.566479   -2.873024   -0.022050
H        0.362006   -2.758855    1.281754
C        0.063843   -1.650446   -1.898043
H        1.103891   -1.797877   -2.194956
H       -0.535546   -2.503200   -2.242797
H       -0.315950   -0.737159   -2.358160
Pd       1.172054    0.428697    0.003632
C        3.620925   -1.073283   -0.821826
C        3.108693   -0.272029    0.366506
H        3.587605   -0.497473   -1.753394
H        4.673769   -1.343823   -0.648224
H        3.084026   -2.013382   -0.981244
H        3.712140    0.636023    0.450370
C        3.129787   -0.992679    1.707726
H        2.527970   -1.904811    1.720289
H        4.163445   -1.291558    1.941588
H        2.789261   -0.348511    2.525674
C        1.833482    2.388510    0.823486
C        2.079708    2.386266   -0.536000
H        2.626431    2.197728    1.539904
H        0.925263    2.822189    1.232402
H        3.072723    2.192688   -0.929711
H        1.374487    2.817711   -1.241451

32
Pd-J-t_156, G=-761.257092 a.u.
C       -3.193018   -1.788533    0.001199
C       -1.824880   -1.226291    0.001515
C       -4.266383   -0.959683   -0.000133
C       -1.750688    0.236898    0.000170
C       -2.909903    1.086916   -0.001311
C       -4.143377    0.504326   -0.001502
C       -2.367820    2.439388   -0.002415
H       -2.925540    3.365939   -0.003661
C       -1.010492    2.297212   -0.001707
H       -5.269511   -1.375085   -0.000266
H       -5.055280    1.095899   -0.002629
H       -0.250572    3.064740   -0.002164
N       -0.632355    0.934561   -0.000211
H       -3.293075   -2.868768    0.002206
O       -0.795713   -1.914866    0.002859
Pd       1.120700   -0.395558    0.001750
C        2.502449    1.812432    1.289100
C        2.623828    1.017944    0.000877
H        2.584127    1.179010    2.178146
H        3.326322    2.541621    1.333789
H        1.567528    2.377588    1.353158
H        3.547669    0.432598    0.000851
C        2.503209    1.813550   -1.286707
H        1.568390    2.378825   -1.350867
H        3.327194    2.542667   -1.330312
H        2.585202    1.180864   -2.176226
C        2.515408   -1.996367   -0.695176
C        2.518767   -1.999888    0.683088
H        3.312716   -1.524177   -1.262298
H        1.853485   -2.654505   -1.252848
H        3.319046   -1.530927    1.248718
H        1.859666   -2.661055    1.240533

34
Pd-J-t_157, G=-800.202177 a.u.
C       -3.630930   -2.084418    0.000052
C       -2.254380   -2.133537    0.000300
C       -1.295777   -1.068116    0.000384
C       -4.529342   -0.986142   -0.000242
C       -1.663041    0.312560    0.000259
C       -4.229348    0.359025   -0.000348
C       -2.952070    0.958972   -0.000142
H       -4.116703   -3.059298    0.000067
H       -1.792021   -3.117508    0.000434
H       -5.584901   -1.247576   -0.000421
H       -5.073436    1.047500   -0.000604
C       -1.282085    2.466638    0.000104
H       -0.690356    3.375360    0.000223
C       -2.664902    2.349735   -0.000246
H       -3.388877    3.154612   -0.000476
O       -0.044024   -1.392273    0.000385
N       -0.674533    1.247757    0.000283
Pd       1.293790    0.256523    0.000111
C        2.826901   -1.866987   -1.274741
C        2.906427   -1.033778   -0.000324
H        2.920447   -1.250449   -2.176633
H        3.641938   -2.608953   -1.297579
H        1.878692   -2.411556   -1.329109
H        3.823278   -0.429960   -0.000427
C        2.827380   -1.867249    1.273958
H        1.879194   -2.411824    1.328575
H        3.642440   -2.609202    1.296343
H        2.921265   -1.250878    2.175931
C        2.552562    1.909302    0.692513
C        2.552327    1.909359   -0.692582
H        3.379699    1.483563    1.253145
H        1.878877    2.552034    1.252142
H        3.379271    1.483642   -1.253518
H        1.878465    2.552144   -1.251934

34
Pd-J-t_158, G=-800.223876 a.u.
C        2.010635   -2.491784    0.001287
C        1.154538   -1.382931    0.000533
C        1.774742   -0.079645   -0.000120
C        3.199457    0.063210   -0.000046
C        4.013106   -1.094477    0.000715
C        3.408998   -2.339484    0.001384
H        1.562066   -3.480456    0.001808
C        3.710183    1.386496   -0.000761
H        5.094302   -0.990994    0.000778
H        4.028901   -3.233081    0.001972
C        2.851430    2.463832   -0.001481
C        1.460632    2.225699   -0.001509
H        4.787338    1.536955   -0.000736
H        3.221974    3.484104   -0.002025
H        0.758005    3.056381   -0.002059
N        0.943500    1.007286   -0.000864
O       -0.152181   -1.510837    0.000564
Pd      -1.193395    0.283279   -0.000561
C       -3.007498   -1.608302    1.272601
C       -2.969258   -0.772656   -0.001050
H       -3.017216   -0.985094    2.174653
H       -3.918293   -2.229107    1.291086
H       -2.142217   -2.276062    1.325072
H       -3.786513   -0.039866   -0.000939
C       -3.006509   -1.606761   -1.275780
H       -2.141401   -2.274763   -1.328203
H       -3.917472   -2.227275   -1.295907
H       -3.015177   -0.982458   -2.177085
C       -2.210098    2.100450   -0.688669
C       -2.209097    2.097297    0.696545
H       -3.085949    1.791090   -1.251208
H       -1.462308    2.655173   -1.249369
H       -3.084091    1.785316    1.258965
H       -1.460387    2.649334    1.258664

38
Pd-J-t_159, G=-839.838826 a.u.
C        4.113393    1.660070    0.000272
C        2.744383    1.928696    0.000376
C        1.660017    1.038989    0.000179
C        4.813919    0.448292   -0.000038
C        1.740813   -0.367775    0.000020
C        4.286110   -0.836008   -0.000244
C        2.938591   -1.212363   -0.000204
H        4.737891    2.550380    0.000464
H        5.897309    0.526761   -0.000091
H        5.001976   -1.655423   -0.000424
O        0.372340    1.515752    0.000144
N        0.636185   -1.151985   -0.000098
C        1.069849   -2.447261   -0.000196
H        0.356882   -3.262955   -0.000187
C        2.449739   -2.539525   -0.000288
H        3.045350   -3.442111   -0.000386
C        0.146665    2.940213    0.000036
H        0.567774    3.396632   -0.900027
H       -0.932832    3.067124   -0.000247
H        0.567309    3.396693    0.900289
H        2.502961    2.983599    0.000622
Pd      -1.402478   -0.309939   -0.000026
C       -3.186780    1.519511   -1.293060
C       -3.190985    0.717802   -0.000260
H       -3.269328    0.876042   -2.174834
H       -4.047082    2.206620   -1.308076
H       -2.290872    2.141223   -1.412286
H       -4.022527    0.007625   -0.000197
C       -3.187206    1.520149    1.292140
H       -2.291568    2.142278    1.411162
H       -4.047810    2.206890    1.306704
H       -3.269605    0.877076    2.174218
C       -2.471891   -2.097427    0.695460
C       -2.472026   -2.097883   -0.694025
H       -3.348943   -1.784478    1.254236
H       -1.726515   -2.652830    1.258030
H       -3.349188   -1.785304   -1.252836
H       -1.726775   -2.653665   -1.256385

38
Pd-J-t_160, G=-839.824291 a.u.
C       -4.150493   -1.192478    0.000107
C       -2.735999   -1.400404    0.000023
C       -1.707198   -0.464035   -0.000069
C       -4.792359    0.008864    0.000092
C       -1.649393    0.981909   -0.000065
C       -4.202421    1.313824    0.000012
C       -2.898674    1.727474   -0.000046
H       -4.757629   -2.093812    0.000184
H       -5.878465   -0.011917    0.000146
H       -4.927412    2.124943    0.000001
O       -0.501880   -1.134151   -0.000098
N       -0.465946    1.558079   -0.000098
H       -2.772770    2.803087   -0.000095
C       -0.393786    3.017197   -0.000078
H        0.651058    3.329165   -0.000077
H       -0.865631    3.454525   -0.890105
H       -0.865625    3.454514    0.889959
C       -0.770063   -2.487316   -0.000101
C       -2.102153   -2.696413   -0.000006
H       -2.605023   -3.653353    0.000031
H        0.089113   -3.137473   -0.000176
Pd       1.406346    0.290529   -0.000012
C        2.743299   -1.909211   -1.290645
C        2.917010   -1.122856    0.000061
H        2.921803   -1.291801   -2.177048
H        3.470735   -2.735338   -1.318157
H        1.749607   -2.361273   -1.389157
H        3.883875   -0.612449    0.000180
C        2.743095   -1.909361    1.290638
H        1.749452   -2.361592    1.388858
H        3.470666   -2.735366    1.318236
H        2.921291   -1.292013    2.177148
C        2.872886    1.769395    0.694407
C        2.873085    1.769327   -0.694094
H        3.648197    1.254327    1.253720
H        2.285764    2.489296    1.258020
H        3.648555    1.254174   -1.253110
H        2.286157    2.489186   -1.257961

38
Pd-J-t_161, G=-839.872768 a.u.
C        2.465756    2.310766   -0.001991
C        1.499227    1.325108    0.001008
C        1.880835   -0.050347    0.001152
C        3.274576   -0.374576   -0.001087
C        4.244608    0.660257   -0.004093
C        3.840326    1.972081   -0.004657
H        2.196673    3.358732   -0.002346
C        3.629676   -1.746093   -0.000029
H        5.298116    0.398525   -0.005875
H        4.572588    2.772978   -0.007023
C        2.647028   -2.708680    0.003062
C        1.301105   -2.295830    0.004625
H        4.680816   -2.020648   -0.001623
H        2.884367   -3.766846    0.004161
H        0.512804   -3.042780    0.006699
N        0.919606   -1.025059    0.003562
C       -0.236771    2.982394    0.009699
H        0.139167    3.478370   -0.889845
H       -1.322088    3.008531    0.015099
H        0.147963    3.473557    0.908155
O        0.139058    1.591146    0.004346
Pd      -1.248178   -0.347722    0.000038
C       -3.268497    1.266409   -1.298508
C       -3.149016    0.475790   -0.004360
H       -3.240140    0.615454   -2.178332
H       -4.234678    1.794128   -1.315316
H       -2.492202    2.029127   -1.419286
H       -3.871594   -0.344529   -0.009914
C       -3.278586    1.257943    1.293943
H       -2.501774    2.018156    1.426921
H       -4.243726    1.787683    1.305694
H       -3.259322    0.601067    2.169583
C       -2.144712   -2.228846    0.690579
C       -2.140036   -2.228327   -0.698061
H       -3.048068   -1.999131    1.247564
H       -1.357261   -2.716054    1.259269
H       -3.039593   -1.998154   -1.260984
H       -1.348678   -2.715018   -1.261735

36
Pd-J-t_162, G=-1067.274267 a.u.
C        3.502173    0.934543    0.219436
C        2.086757    0.710577    0.027487
C        4.382862   -0.113494    0.234696
C        1.655746   -0.663820   -0.070312
C        2.606012   -1.751933   -0.080475
C        3.941953   -1.474314    0.078866
C        1.811591   -2.946322   -0.225714
H        2.166404   -3.966331   -0.274466
C        0.513504   -2.523959   -0.275413
H        5.444104    0.076514    0.359262
H        4.680812   -2.271278    0.097430
H       -0.373265   -3.129398   -0.377519
N        0.405027   -1.127778   -0.162568
H        3.869833    1.949762    0.321831
C        1.590891    3.554449    0.085956
H        2.309567    3.815790   -0.699713
H        0.786970    4.295112    0.065665
H        2.092727    3.600852    1.057908
P        0.867577    1.882388   -0.234381
Pd      -1.239149    0.299723   -0.078921
C       -2.421605   -1.915761    1.529638
C       -2.746742   -1.121972    0.278460
H       -2.292055   -1.267468    2.402225
H       -3.268097   -2.586129    1.747516
H       -1.529457   -2.537381    1.430355
H       -3.620912   -0.491881    0.461454
C       -2.944494   -1.904347   -1.008003
H       -2.063584   -2.472407   -1.316066
H       -3.759352   -2.630006   -0.854473
H       -3.240267   -1.259897   -1.842029
C       -2.827623    1.808060   -0.621498
C       -2.623416    1.903242    0.735410
H       -3.658580    1.239184   -1.028397
H       -2.322201    2.472513   -1.316884
H       -3.283345    1.415038    1.445978
H       -1.952934    2.649101    1.152775

42
Pd-J-t_163, G=-1145.893398 a.u.
C       -4.123365   -1.612031   -0.177705
C       -2.743450   -1.816320   -0.087423
C       -1.701468   -0.881831   -0.012945
C       -4.858401   -0.421044   -0.208120
C       -1.835607    0.510573   -0.006209
C       -4.389030    0.888957   -0.151729
C       -3.066152    1.329631   -0.060047
H       -4.716799   -2.522165   -0.228125
H       -2.450094   -2.862889   -0.072903
H       -5.936648   -0.535446   -0.280704
H       -5.144387    1.671675   -0.183439
N       -0.756793    1.339503    0.070191
C       -1.236463    2.612126    0.072350
H       -0.556511    3.453681    0.129751
C        0.037944   -2.398150    1.743088
H       -0.186116   -1.699459    2.553849
H       -0.709179   -3.198288    1.739951
H        1.024490   -2.832953    1.923657
C        0.209427   -2.810512   -1.137152
H        0.095505   -2.378682   -2.135309
H        1.206317   -3.254950   -1.064445
H       -0.531703   -3.603708   -0.999107
C       -2.623465    2.664392   -0.004426
H       -3.240842    3.552263   -0.021002
P        0.054525   -1.487564    0.137104
Pd       1.321949    0.492421    0.030534
C        3.420949   -0.790764   -1.605852
C        3.207373   -0.405802   -0.144951
H        3.239784    0.043527   -2.292533
H        4.463001   -1.113417   -1.756517
H        2.780831   -1.623599   -1.916154
H        3.873662    0.425714    0.108550
C        3.480641   -1.543920    0.830210
H        2.920269   -2.452637    0.579979
H        4.546967   -1.814140    0.793881
H        3.251900   -1.270853    1.866129
C        2.298431    2.453015    0.866836
C        2.316858    2.552147   -0.494225
H        3.165390    2.109829    1.423329
H        1.484603    2.864337    1.457666
H        3.201234    2.292206   -1.067796
H        1.523008    3.052715   -1.041373

42
Pd-J-t_164, G=-1145.932327 a.u.
C        2.540028    2.204151   -0.146996
C        1.585714    1.206803   -0.030724
C        1.999192   -0.158295   -0.020344
C        3.394588   -0.463961   -0.117534
C        4.334617    0.591721   -0.240877
C        3.915998    1.902136   -0.258535
H        2.239892    3.248296   -0.151450
C        3.788258   -1.825080   -0.084848
H        5.389943    0.346072   -0.319274
H        4.635747    2.708913   -0.352919
C        2.831349   -2.803380    0.040877
C        1.477790   -2.416123    0.121045
H        4.842712   -2.077060   -0.157096
H        3.090100   -3.855990    0.074873
H        0.713753   -3.181359    0.214072
N        1.059692   -1.158622    0.088010
C       -0.554526    2.900610   -1.071570
H       -0.402270    2.514554   -2.083081
H       -1.594758    3.223425   -0.973080
H        0.091678    3.770594   -0.918061
P       -0.201186    1.577970    0.161481
C       -0.305482    2.437823    1.791290
H        0.337455    3.324044    1.804125
H       -1.336879    2.741912    1.987396
H        0.013013    1.754136    2.582931
Pd      -1.189558   -0.545831    0.032591
C       -3.395138    0.499077   -1.633597
C       -3.166767    0.126405   -0.172919
H       -3.099148   -0.298702   -2.323537
H       -4.466642    0.690534   -1.800665
H       -2.858285    1.408292   -1.922073
H       -3.725731   -0.785813    0.058621
C       -3.594527    1.205292    0.812395
H       -3.152483    2.181776    0.584916
H       -4.686237    1.335002    0.759972
H       -3.349513    0.946472    1.848010
C       -1.966758   -2.612760    0.842646
C       -1.952170   -2.708306   -0.517792
H       -2.872376   -2.358824    1.385090
H       -1.129724   -2.944530    1.451149
H       -2.847604   -2.533636   -1.106213
H       -1.106037   -3.125758   -1.056268

32
Pd-J-t_165, G=-1084.227881 a.u.
C       -3.403131   -1.513264    0.002206
C       -2.002762   -1.090149   -0.000495
C       -4.409600   -0.596125    0.003440
C       -1.771206    0.328933   -0.000374
C       -2.848942    1.281403    0.000662
C       -4.142068    0.832616    0.002734
C       -2.202973    2.578196   -0.000033
H       -2.681841    3.547959    0.000327
C       -0.856435    2.322330   -0.001157
H       -5.443565   -0.925711    0.005019
H       -4.981909    1.522651    0.004079
H       -0.045144    3.033481   -0.001861
N       -0.588765    0.950282   -0.001020
H       -3.611095   -2.577799    0.002660
S       -0.748601   -2.183987   -0.004814
Pd       1.179969   -0.343795   -0.002422
C        2.492773    1.952674    1.293057
C        2.623710    1.163567    0.000976
H        2.620895    1.319471    2.177011
H        3.284967    2.717009    1.324494
H        1.537444    2.476029    1.387678
H        3.570141    0.615897    0.002078
C        2.494862    1.951195   -1.292290
H        1.539439    2.474004   -1.389317
H        3.286687    2.715974   -1.322958
H        2.625226    1.317194   -2.175367
C        2.749209   -1.818359   -0.680125
C        2.744319   -1.814479    0.696019
H        3.485893   -1.254503   -1.244919
H        2.179586   -2.553293   -1.242880
H        3.476750   -1.247217    1.262905
H        2.170402   -2.545979    1.258878

34
Pd-J-t_166, G=-1123.181297 a.u.
C        3.986117   -1.895325   -0.000299
C        2.613691   -2.070732   -0.000192
C        1.562306   -1.114584    0.000032
C        4.768601   -0.719808   -0.000239
C        1.765706    0.286888    0.000162
C        4.330494    0.589570   -0.000057
C        3.003368    1.055977    0.000109
H        4.558450   -2.821580   -0.000457
H        2.275283   -3.103870   -0.000299
H        5.845522   -0.870637   -0.000342
H        5.098974    1.361251   -0.000018
C        1.211734    2.405542    0.000405
H        0.545520    3.260847    0.000538
C        2.599009    2.412560    0.000360
H        3.249857    3.277282    0.000451
N        0.707901    1.141704    0.000296
S       -0.061005   -1.751527   -0.000027
Pd      -1.314811    0.275209    0.000195
C       -3.292042   -1.575610    1.274917
C       -3.133643   -0.750377    0.000065
H       -3.181094   -0.963046    2.177288
H       -4.294087   -2.034864    1.308834
H       -2.557036   -2.385506    1.332461
H       -3.893161    0.042786   -0.000150
C       -3.291872   -1.576145   -1.274464
H       -2.556867   -2.386069   -1.331582
H       -4.293911   -2.035416   -1.308328
H       -3.180793   -0.963958   -2.177071
C       -2.352586    2.143686   -0.689658
C       -2.352920    2.144489    0.687603
H       -3.219610    1.814160   -1.253913
H       -1.590954    2.673817   -1.253981
H       -3.220217    1.815622    1.251824
H       -1.591572    2.675279    1.251687

34
Pd-J-t_167, G=-1123.208286 a.u.
C        2.441985   -2.408015   -0.000147
C        1.466189   -1.414137   -0.000083
C        1.903061   -0.049560    0.000036
C        3.305767    0.254868    0.000083
C        4.255042   -0.796368    0.000017
C        3.817434   -2.103874   -0.000098
H        2.125525   -3.446861   -0.000242
C        3.686308    1.619333    0.000197
H        5.314290   -0.554877    0.000053
H        4.537211   -2.918206   -0.000149
C        2.724109    2.601886    0.000269
C        1.368743    2.214709    0.000230
H        4.743829    1.872608    0.000225
H        2.982726    3.655836    0.000353
H        0.592139    2.974419    0.000296
N        0.965942    0.953225    0.000115
S       -0.239511   -1.850980   -0.000237
Pd      -1.213916    0.293680    0.000022
C       -3.382151   -1.335035    1.276193
C       -3.133302   -0.536091    0.000199
H       -3.202825   -0.736517    2.176693
H       -4.430842   -1.674750    1.307494
H       -2.743038   -2.221500    1.334755
H       -3.793963    0.340158   -0.000058
C       -3.382365   -1.335883   -1.275214
H       -2.743334   -2.222438   -1.333281
H       -4.431084   -1.675544   -1.306136
H       -3.203118   -0.737987   -2.176140
C       -2.066883    2.253928   -0.690016
C       -2.067190    2.254453    0.688543
H       -2.960164    2.006022   -1.254693
H       -1.267922    2.722106   -1.258170
H       -2.960716    2.006973    1.253017
H       -1.268489    2.723068    1.256704

38
Pd-J-t_168, G=-1162.828067 a.u.
C       -4.063419   -1.694328   -0.487607
C       -2.689069   -1.914047   -0.354698
C       -1.666011   -0.990171   -0.113852
C       -4.795976   -0.504754   -0.415473
C       -1.779453    0.397408    0.020554
C       -4.328679    0.790018   -0.196683
C       -3.011969    1.215564   -0.006696
H       -4.649922   -2.590502   -0.675586
H       -2.372044   -2.948495   -0.458303
H       -5.869816   -0.604379   -0.548552
H       -5.082505    1.574506   -0.176267
C       -1.193736    2.478317    0.326933
H       -0.516221    3.307705    0.492497
C       -2.575283    2.538926    0.201920
H       -3.195908    3.423312    0.250834
N       -0.709771    1.209211    0.220583
S        0.002879   -1.701716    0.029335
C       -0.044188   -2.215308    1.800384
H        0.945268   -2.608824    2.039290
H       -0.273684   -1.360853    2.438146
H       -0.790921   -3.002821    1.919916
Pd       1.361686    0.364280   -0.004168
C        3.104011   -1.094170   -1.834614
C        3.166219   -0.606449   -0.392715
H        2.898577   -0.284514   -2.543595
H        4.075316   -1.530184   -2.115850
H        2.347999   -1.874197   -1.977021
H        3.929017    0.172136   -0.293909
C        3.439029   -1.704839    0.625038
H        2.763774   -2.560065    0.504071
H        4.460171   -2.089855    0.481998
H        3.374769   -1.346877    1.658919
C        2.483924    2.146746    0.811091
C        2.349482    2.322820   -0.546749
H        3.403420    1.762817    1.242772
H        1.775905    2.582664    1.510844
H        3.159158    2.083969   -1.229507
H        1.533144    2.906185   -0.963405

38
Pd-J-t_169, G=-1162.867104 a.u.
C       -2.477249   -2.265327   -0.445752
C       -1.538309   -1.299069   -0.138969
C       -1.919949    0.069298   -0.016501
C       -3.304125    0.402340   -0.167388
C       -4.244513   -0.617536   -0.470986
C       -3.838943   -1.923704   -0.617069
H       -2.166985   -3.300431   -0.553651
C       -3.682499    1.758887   -0.006946
H       -5.289516   -0.345849   -0.589906
H       -4.557066   -2.700438   -0.858760
C       -2.724547    2.702467    0.282010
C       -1.380863    2.288856    0.384712
H       -4.727664    2.036053   -0.113301
H       -2.976237    3.748340    0.419315
H       -0.609484    3.025249    0.591782
N       -0.977352    1.034389    0.236080
S        0.167321   -1.804159    0.125601
C        0.133445   -2.162287    1.934938
H       -0.520749   -3.019685    2.105479
H        1.153839   -2.413698    2.230463
H       -0.216792   -1.292607    2.492240
Pd       1.245044    0.394179   -0.007804
C        3.081947   -0.964160   -1.831967
C        3.134278   -0.394503   -0.421298
H        2.751198   -0.226391   -2.571245
H        4.092306   -1.286438   -2.128584
H        2.429027   -1.840141   -1.903329
H        3.799996    0.473152   -0.392227
C        3.559254   -1.390961    0.646563
H        2.980577   -2.320450    0.603504
H        4.612177   -1.667196    0.483361
H        3.491018   -0.977830    1.659220
C        2.209555    2.314235    0.703311
C        2.001694    2.430921   -0.650587
H        3.179142    2.035837    1.105169
H        1.495713    2.703737    1.424684
H        2.800936    2.248302   -1.362357
H        1.115798    2.917317   -1.049467

32
Pd-J-t_170, G=-1146.464858 a.u.
C       -2.970769   -2.008592    0.000002
C       -1.835815   -1.220471    0.000324
C       -1.896389    0.169712    0.000238
C       -3.175551    0.816640   -0.000261
C       -4.338720    0.024650   -0.000605
C       -4.228574   -1.362254   -0.000450
H       -5.321631    0.489546   -0.000981
H       -5.125124   -1.975906   -0.000715
C       -1.491725    2.308962    0.000213
H       -0.895488    3.215692    0.000454
N       -0.875916    1.077886    0.000543
C       -2.872137    2.213934   -0.000284
H       -3.575345    3.036669   -0.000537
H       -2.900368   -3.091027    0.000080
Cl      -0.190152   -1.944819    0.000765
Pd       1.139568    0.298499    0.000016
C        3.143037   -1.432160   -1.280429
C        3.009900   -0.612451   -0.000439
H        3.027065   -0.815245   -2.179147
H        4.140446   -1.898320   -1.330794
H        2.406171   -2.241533   -1.333292
H        3.763761    0.184075   -0.000325
C        3.143516   -1.432992    1.278953
H        2.406769   -2.242503    1.331468
H        4.141000   -1.899038    1.328706
H        3.027687   -0.816709    2.178118
C        2.045204    2.160159    0.695022
C        2.045105    2.160520   -0.694306
H        2.945249    1.919856    1.253547
H        1.247986    2.642636    1.252402
H        2.945296    1.920566   -1.252711
H        1.247914    2.643067   -1.251691

32
Pd-J-t_171, G=-786.098724 a.u.
C       -2.707025   -2.123847   -0.000218
C       -1.646855   -1.248286   -0.000166
C       -1.812659    0.129742    0.000017
C       -3.129027    0.683282    0.000080
C       -4.230828   -0.198360    0.000040
C       -4.013293   -1.571769   -0.000119
H       -5.247180    0.187824    0.000092
H       -4.861063   -2.251216   -0.000122
C       -1.545435    2.288836    0.000204
H       -1.010621    3.233151    0.000288
N       -0.849103    1.103644    0.000076
C       -2.918284    2.098487    0.000256
H       -3.673951    2.873429    0.000261
H       -2.542042   -3.195991   -0.000356
F       -0.320569   -1.710054   -0.000208
Pd       1.129134    0.260361    0.000037
C        2.755714   -1.715835   -1.279326
C        2.839285   -0.892395    0.000146
H        2.853658   -1.094623   -2.176741
H        3.563735   -2.464703   -1.307947
H        1.809390   -2.266843   -1.345718
H        3.735455   -0.261371    0.000184
C        2.755303   -1.715321    1.279956
H        1.808898   -2.266166    1.346399
H        3.563207   -2.464304    1.309083
H        2.853191   -1.093739    2.177125
C        2.230088    1.991157    0.696263
C        2.229692    1.990925   -0.697265
H        3.102672    1.659964    1.252273
H        1.496053    2.567135    1.252120
H        3.101959    1.659494   -1.253638
H        1.495278    2.566640   -1.252886

40
Pd-J-t_172, G=-820.769779 a.u.
C       -3.295870   -1.089211   -0.085976
C       -1.951735   -0.733924   -0.009072
C       -1.620895    0.621784    0.010129
C       -2.617855    1.642563   -0.039861
C       -3.969438    1.261856   -0.121599
C       -4.292573   -0.090957   -0.147177
H       -3.591957   -2.134876   -0.095874
H       -4.755361    2.012246   -0.166036
H       -5.334252   -0.394500   -0.212114
C       -0.553541    2.533814    0.079029
H        0.289237    3.209336    0.131524
C       -0.894604   -2.368818    1.415986
H       -0.044764   -3.051717    1.515376
H       -0.841582   -1.614913    2.204365
H       -1.820821   -2.947847    1.541130
N       -0.360309    1.169384    0.081329
N       -0.848018   -1.695470    0.098432
C       -0.885649   -2.693277   -0.987878
H       -0.023756   -3.363013   -0.897953
H       -1.795715   -3.309002   -0.955148
H       -0.844630   -2.179062   -1.950914
C       -1.890857    2.873270    0.008900
H       -2.295986    3.876882   -0.004075
Pd       1.134452   -0.259205   -0.004188
C        2.703563    1.878840    1.323826
C        2.701796    1.109446    0.007452
H        2.803687    1.206065    2.183128
H        3.559970    2.572700    1.347780
H        1.795260    2.468280    1.469114
H        3.602007    0.484138   -0.027209
C        2.666783    1.976424   -1.245762
H        1.751565    2.568030   -1.322039
H        3.518511    2.676280   -1.239006
H        2.746774    1.372032   -2.156461
C        2.506896   -1.734968   -0.912362
C        2.568347   -1.885204    0.460443
H        3.260296   -1.170652   -1.453275
H        1.881365   -2.381251   -1.520642
H        3.372204   -1.444787    1.042620
H        1.995271   -2.658166    0.963557

34
Pd-J-t_173, G=-800.202177 a.u.
C       -3.630957   -2.084356    0.000018
C       -2.254400   -2.133552    0.000255
C       -1.295773   -1.068170    0.000314
C       -4.529325   -0.986056   -0.000270
C       -1.663034    0.312521    0.000249
C       -4.229305    0.359114   -0.000355
C       -2.952015    0.959020   -0.000129
H       -4.116771   -3.059216    0.000024
H       -1.792111   -3.117555    0.000401
H       -5.584892   -1.247457   -0.000469
H       -5.073388    1.047594   -0.000632
C       -1.281937    2.466592    0.000083
H       -0.690141    3.375266    0.000181
C       -2.664755    2.349769   -0.000258
H       -3.388693    3.154680   -0.000518
O       -0.044015   -1.392323    0.000434
N       -0.674472    1.247660    0.000394
Pd       1.293738    0.256570    0.000250
C        2.826713   -1.867071   -1.274809
C        2.906310   -1.033828   -0.000409
H        2.920275   -1.250540   -2.176702
H        3.641744   -2.609041   -1.297608
H        1.878501   -2.411627   -1.329169
H        3.823202   -0.430059   -0.000611
C        2.827459   -1.867246    1.273938
H        1.879302   -2.411831    1.328776
H        3.642556   -2.609160    1.296184
H        2.921526   -1.250799    2.175839
C        2.552649    1.909369    0.692239
C        2.552328    1.909132   -0.692869
H        3.379793    1.483647    1.252872
H        1.879103    2.552334    1.251765
H        3.379211    1.483201   -1.253728
H        1.878508    2.551887   -1.252304

36
Pd-J-t_174, G=-801.347394 a.u.
C        2.775011    1.972772   -0.000302
C        1.668486    1.137541    0.000048
C        1.849117   -0.246943    0.000322
C        3.147390   -0.832497    0.000054
C        4.270479    0.022004   -0.000294
C        4.071398    1.395032   -0.000477
H        5.279398   -0.383341   -0.000476
H        4.928712    2.063110   -0.000696
C        1.531533   -2.403953    0.000443
H        0.975429   -3.336142    0.000673
N        0.868261   -1.200043    0.000568
O        0.322942    1.551858    0.000186
C        2.907943   -2.243148    0.000158
H        3.647216   -3.033901    0.000006
C        0.102172    2.961166    0.000421
H       -0.975052    3.116339    0.000728
H        0.540397    3.416290    0.895791
H        0.539897    3.416547   -0.895076
H        2.677148    3.052254   -0.000494
Pd      -1.097084   -0.368244    0.000097
C       -3.070414    1.390736   -1.285745
C       -2.949472    0.576977   -0.000180
H       -3.065259    0.747256   -2.172957
H       -4.014427    1.959767   -1.298303
H       -2.259563    2.118321   -1.405198
H       -3.724173   -0.199491   -0.000424
C       -3.070780    1.390215    1.285710
H       -2.260075    2.117878    1.405643
H       -4.014889    1.959096    1.298320
H       -3.065729    0.746365    2.172658
C       -2.036018   -2.190501    0.696125
C       -2.035580   -2.190161   -0.697483
H       -2.933919   -1.938162    1.252857
H       -1.252967   -2.698083    1.251126
H       -2.933115   -1.937505   -1.254663
H       -1.252122   -2.697376   -1.252240

36
Pd-J-t_175, G=-801.330456 a.u.
C        2.903281   -1.256092   -0.000007
C        1.789239   -0.426336    0.000037
C        1.763618    0.982145    0.000105
C        3.071762    1.536807    0.000120
C        4.223596    0.727758    0.000117
C        4.183088   -0.664667    0.000053
H        3.191368    2.614790    0.000178
H        5.191506    1.224518    0.000146
H        5.088872   -1.261913    0.000025
C        0.609822    3.067937   -0.000341
H       -0.405593    3.479881   -0.000920
H        1.123825    3.479980    0.886185
H        1.124527    3.479393   -0.886723
C        1.023314   -2.511192   -0.000283
H        0.227511   -3.238302   -0.000434
N        0.564720    1.623856    0.000101
O        0.619716   -1.180829   -0.000170
C        2.372815   -2.605300   -0.000223
H        2.936034   -3.528987   -0.000298
Pd      -1.145901    0.303452    0.000082
C       -2.518708   -1.952099    1.281644
C       -2.653741   -1.134335    0.000125
H       -2.674217   -1.337130    2.175560
H       -3.267111   -2.761267    1.305762
H       -1.533656   -2.423709    1.375091
H       -3.625185   -0.625255    0.000356
C       -2.519159   -1.951980   -1.281491
H       -1.534164   -2.423665   -1.375240
H       -3.267625   -2.761093   -1.305481
H       -2.674849   -1.336937   -2.175325
C       -2.575261    1.764348   -0.697476
C       -2.575081    1.764565    0.697330
H       -3.358085    1.257001   -1.253601
H       -1.988262    2.488236   -1.254337
H       -3.357788    1.257382    1.253790
H       -1.987928    2.488565    1.253864

40
Pd-J-t_176, G=-1107.405801 a.u.
C       -3.489243   -0.656671    0.000304
C       -2.103618   -0.471592   -0.000029
C       -1.603040    0.840796   -0.000291
C       -2.477566    1.974007   -0.000227
C       -3.864610    1.754867    0.000112
C       -4.357743    0.450857    0.000377
H       -3.908457   -1.660663    0.000507
H       -4.554212    2.596206    0.000140
H       -5.431596    0.282348    0.000625
C       -0.327947    2.623917   -0.000780
H        0.583471    3.202691   -0.001138
C       -1.197459   -2.850332    1.441280
H       -0.498707   -3.694344    1.464925
H       -1.086163   -2.279413    2.367747
H       -2.219062   -3.242251    1.390908
N       -0.282739    1.244679   -0.000672
C       -1.199000   -2.851612   -1.440161
H       -0.500211   -3.695586   -1.463889
H       -2.220516   -3.243557   -1.388234
H       -1.088852   -2.281494   -2.367259
C       -1.617650    3.114423   -0.000637
H       -1.906388    4.157561   -0.000829
P       -0.821386   -1.745315   -0.000137
Pd       1.216244   -0.235074   -0.000142
C        2.841007    1.952480    1.289638
C        2.821349    1.136130    0.000813
H        2.939128    1.306331    2.170114
H        3.703218    2.640302    1.290579
H        1.940632    2.555751    1.427832
H        3.706314    0.487283    0.001503
C        2.842842    1.952319   -1.288087
H        1.942538    2.555357   -1.427790
H        3.704873    2.640365   -1.287780
H        2.942487    1.306089   -2.168334
C        2.647042   -1.798199   -0.691083
C        2.646573   -1.799136    0.689826
H        3.416196   -1.278046   -1.253446
H        2.053924   -2.513276   -1.252999
H        3.415375   -1.279763    1.253396
H        2.053137   -2.515006    1.250389

34
Pd-J-t_177, G=-1123.181297 a.u.
C        3.986106   -1.895327   -0.000347
C        2.613679   -2.070737   -0.000259
C        1.562298   -1.114586   -0.000005
C        4.768592   -0.719812   -0.000233
C        1.765707    0.286887    0.000173
C        4.330491    0.589569   -0.000007
C        3.003368    1.055980    0.000162
H        4.558441   -2.821582   -0.000536
H        2.275272   -3.103875   -0.000410
H        5.845512   -0.870645   -0.000338
H        5.098976    1.361245    0.000054
C        1.211724    2.405534    0.000532
H        0.545513    3.260841    0.000718
C        2.598999    2.412561    0.000392
H        3.249843    3.277287    0.000470
N        0.707901    1.141693    0.000326
S       -0.061015   -1.751515   -0.000114
Pd      -1.314811    0.275211    0.000219
C       -3.291979   -1.575547    1.275039
C       -3.133637   -0.750376    0.000138
H       -3.181015   -0.962938    2.177378
H       -4.294013   -2.034822    1.309011
H       -2.556948   -2.385418    1.332587
H       -3.893158    0.042784   -0.000100
C       -3.291902   -1.576228   -1.274333
H       -2.556887   -2.386145   -1.331413
H       -4.293938   -2.035511   -1.308131
H       -3.180856   -0.964101   -2.176986
C       -2.352542    2.143612   -0.689882
C       -2.352939    2.144584    0.687381
H       -3.219542    1.814013   -1.254132
H       -1.590875    2.673663   -1.254233
H       -3.220263    1.815781    1.251598
H       -1.591613    2.675437    1.251435

36
Pd-J-t_178, G=-1124.347857 a.u.
C       -2.879054   -1.893523   -0.461908
C       -1.755670   -1.114041   -0.200021
C       -1.895679    0.266048   -0.013939
C       -3.180460    0.896046   -0.071060
C       -4.306016    0.092785   -0.327126
C       -4.147962   -1.278764   -0.521005
H       -5.298758    0.534204   -0.381040
H       -5.018874   -1.895206   -0.727198
C       -1.546643    2.387792    0.333587
H       -0.977707    3.290689    0.531459
N       -0.905457    1.174240    0.231897
C       -2.917366    2.281679    0.164054
H       -3.635960    3.090157    0.204782
H       -2.781983   -2.963918   -0.621342
S       -0.095808   -1.785669   -0.056875
C       -0.104763   -2.309997    1.710875
H        0.905600   -2.625254    1.978861
H       -0.423282   -1.477473    2.339815
H       -0.795627   -3.149316    1.815851
Pd       1.106360    0.394399    0.015979
C        3.025038   -0.946332   -1.789860
C        2.984173   -0.455515   -0.343724
H        2.784548   -0.150082   -2.504240
H        4.031539   -1.318814   -2.042635
H        2.322091   -1.769706   -1.960427
H        3.697138    0.370816   -0.226873
C        3.346438   -1.545627    0.661127
H        2.727412   -2.441711    0.533976
H        4.392535   -1.863411    0.521891
H        3.247014   -1.205128    1.698966
C        2.059074    2.236999    0.838337
C        1.929326    2.399665   -0.524510
H        3.004512    1.937878    1.281421
H        1.301903    2.610401    1.521244
H        2.768451    2.229748   -1.192594
H        1.065413    2.901529   -0.949181

40
Pd-J-t_179, G=-841.021751 a.u.
C       -2.800292    1.426909   -0.100499
C       -1.756058    0.530591    0.145019
C       -1.849077   -0.852967    0.030997
C       -3.093517   -1.339305   -0.378128
C       -4.163679   -0.463997   -0.647801
C       -4.041549    0.914763   -0.508690
H       -3.251656   -2.405882   -0.492181
H       -5.110971   -0.886942   -0.966875
H       -4.879250    1.572570   -0.715570
C       -0.644457   -2.941441   -0.364410
H        0.305741   -3.439632   -0.155127
H       -1.448905   -3.622441   -0.057981
H       -0.727852   -2.753020   -1.437040
C       -0.957861    2.569689    0.502511
H       -0.172791    3.248243    0.794686
N       -0.689073   -1.660384    0.372098
C       -0.664365   -1.921529    1.840295
H       -1.532804   -2.519257    2.147680
H        0.249631   -2.465221    2.094902
H       -0.678300   -0.974426    2.383740
O       -0.608757    1.214657    0.510868
C       -2.248219    2.742216    0.147410
H       -2.761495    3.691171    0.076222
Pd       1.223144   -0.221749   -0.029316
C        2.774864    1.855979    1.172216
C        2.678776    1.237771   -0.211872
H        3.137047    1.143933    1.921004
H        3.494207    2.689376    1.144849
H        1.823608    2.270930    1.522973
H        3.617723    0.745528   -0.478458
C        2.216572    2.153171   -1.331450
H        1.233500    2.596927   -1.143049
H        2.929952    2.986340   -1.430049
H        2.184815    1.641399   -2.298694
C        2.450108   -1.552162   -1.281214
C        2.793026   -1.757872    0.047224
H        3.063393   -0.933794   -1.929909
H        1.739048   -2.202046   -1.783322
H        3.686012   -1.310367    0.474022
H        2.362653   -2.578408    0.615436

34
Pd-J-t_180, G=-820.444870 a.u.
C        3.608148   -2.160095    0.000329
C        2.236456   -2.109702   -0.000054
C        1.337870   -0.982637   -0.000499
C        4.587054   -1.122604    0.000428
C        1.850355    0.356494   -0.000317
C        4.388556    0.232858    0.000269
C        3.136948    0.908756    0.000002
H        4.023549   -3.165287    0.000589
H        1.704851   -3.057519   -0.000105
H        5.619708   -1.460306    0.000679
H        5.269531    0.869293    0.000393
C        1.613666    2.554782   -0.000343
H        1.007064    3.447698   -0.000481
C        2.949614    2.336392    0.000015
H        3.727596    3.086899    0.000227
O        0.086460   -1.211691   -0.001133
O        0.926604    1.370061   -0.000485
Pd      -1.462896    0.289331    0.000040
C       -2.715619   -1.952994    1.284705
C       -2.922384   -1.178606    0.000259
H       -2.852461   -1.331897    2.175510
H       -3.469689   -2.754848    1.329118
H       -1.729142   -2.423074    1.320652
H       -3.869502   -0.632602    0.000754
C       -2.716691   -1.952459   -1.284683
H       -1.730239   -2.422504   -1.321687
H       -3.470790   -2.754304   -1.328786
H       -2.854307   -1.330984   -2.175104
C       -2.872770    1.834510   -0.691344
C       -2.872482    1.834379    0.692418
H       -3.658443    1.341651   -1.257037
H       -2.261956    2.537952   -1.252859
H       -3.657948    1.341462    1.258344
H       -2.261450    2.537736    1.253801

32
Pd-J-t_181, G=-781.960379 a.u.
C        2.038971    2.327884    0.000137
C        3.317521    1.882066    0.000095
C        3.262868    0.433890    0.000021
C        1.901870    0.121822    0.000057
C        4.195522   -0.618812   -0.000090
C        1.343054   -1.166884    0.000012
C        2.307663   -2.194779   -0.000058
C        3.686455   -1.916782   -0.000092
H        5.264447   -0.430544   -0.000142
H        1.600953    3.314639    0.000185
H        4.202489    2.504179    0.000090
H        4.379156   -2.755116   -0.000146
O        1.136643    1.280245    0.000060
O        0.035372   -1.388040    0.000093
H        1.953573   -3.221555   -0.000075
Pd      -1.145704    0.305595    0.000017
C       -2.725446   -1.761240    1.277326
C       -2.784839   -0.940744    0.000001
H       -2.796595   -1.135849    2.173901
H       -3.572255   -2.466419    1.296545
H       -1.797402   -2.337193    1.323165
H       -3.650629   -0.268735   -0.000148
C       -2.725234   -1.761540   -1.277125
H       -1.797195   -2.337527   -1.322661
H       -3.572055   -2.466705   -1.296338
H       -2.796204   -1.136356   -2.173858
C       -2.294956    2.039862   -0.693100
C       -2.295025    2.040086    0.692580
H       -3.148017    1.674630   -1.257828
H       -1.583152    2.641574   -1.253030
H       -3.148129    1.675033    1.257354
H       -1.583267    2.641980    1.252374

32
Pd-J-t_182, G=-1166.716298 a.u.
C       -1.052042    2.346887   -0.005852
C       -2.387143    2.528423   -0.001616
C       -2.993528    1.215111    0.000836
C       -1.922809    0.308994   -0.002175
C       -4.307023    0.724667    0.004970
C       -2.115700   -1.064176   -0.001375
C       -3.417585   -1.551876    0.002713
C       -4.499849   -0.653861    0.005890
H       -5.153320    1.403570    0.007379
H       -0.214865    3.024758   -0.009627
H       -2.895797    3.482476   -0.000646
H       -5.507360   -1.056771    0.009072
O       -0.717846    0.984920   -0.006218
H       -3.591188   -2.622448    0.003347
Cl      -0.733519   -2.157707   -0.005901
Pd       1.330334   -0.308526   -0.000853
C        2.491404    1.949634    1.297282
C        2.737650    1.200602    0.003464
H        2.705025    1.337632    2.178694
H        3.168668    2.817714    1.333327
H        1.472058    2.340344    1.383052
H        3.716062    0.715075    0.006667
C        2.499813    1.949213   -1.292163
H        1.481442    2.341037   -1.384104
H        3.178238    2.816527   -1.324646
H        2.717955    1.336586   -2.172040
C        2.838083   -1.767053   -0.688309
C        2.833168   -1.766287    0.698993
H        3.601497   -1.234143   -1.248321
H        2.264292   -2.499455   -1.251072
H        3.592570   -1.232715    1.263812
H        2.255305   -2.497993    1.258475

32
Pd-J-t_183, G=-806.353868 a.u.
C       -1.167577    2.307301   -0.001251
C       -2.514415    2.379134   -0.001039
C       -3.017791    1.020391   -0.000471
C       -1.876796    0.211100   -0.000350
C       -4.282026    0.409247   -0.000016
C       -1.949901   -1.170165    0.000285
C       -3.187790   -1.784444    0.000767
C       -4.346730   -0.982074    0.000589
H       -5.188606    1.004917   -0.000097
H       -0.384322    3.048108   -0.001694
H       -3.096150    3.290527   -0.001289
H       -5.314447   -1.472697    0.000963
O       -0.726928    0.975464   -0.000878
H       -3.251582   -2.867207    0.001274
F       -0.782178   -1.892475    0.000484
Pd       1.241433   -0.368760    0.000616
C        2.522819    1.809264    1.292378
C        2.731819    1.047577    0.000687
H        2.679819    1.184821    2.176907
H        3.260929    2.625862    1.337439
H        1.532773    2.273483    1.358340
H        3.677163    0.500089    0.000689
C        2.523435    1.810250   -1.290504
H        1.533592    2.274877   -1.356412
H        3.261922    2.626544   -1.334794
H        2.680368    1.186367   -2.175435
C        2.588516   -1.961560   -0.696082
C        2.590167   -1.962638    0.691422
H        3.401796   -1.513193   -1.260295
H        1.932806   -2.626974   -1.253530
H        3.404857   -1.515302    1.254414
H        1.935825   -2.629000    1.249356

36
Pd-J-t_184, G=-821.611558 a.u.
C        0.975792   -2.493254   -0.004677
C        2.315616   -2.646772   -0.002306
C        2.899379   -1.321719   -0.000305
C        1.816381   -0.440747   -0.001719
C        4.202163   -0.796702    0.002431
C        1.938852    0.945623   -0.000477
C        3.234743    1.457405    0.002301
C        4.343417    0.585499    0.003668
H        5.069823   -1.447506    0.003562
H        0.150586   -3.186309   -0.006952
H        2.841289   -3.591576   -0.002093
H        5.337233    1.021611    0.005817
O        0.620016   -1.138406   -0.004440
O        0.766952    1.676555   -0.001915
H        3.407165    2.526947    0.003517
C        0.886670    3.108600   -0.003024
H        1.409171    3.448866    0.896165
H        1.414341    3.446919   -0.899912
H       -0.130135    3.500643   -0.006512
Pd      -1.247598    0.280821    0.000387
C       -2.560231   -1.903003    1.294936
C       -2.746732   -1.131217    0.002894
H       -2.713282   -1.276755    2.179218
H       -3.311053   -2.707836    1.334151
H       -1.577789   -2.379796    1.372067
H       -3.693726   -0.586095    0.005141
C       -2.566293   -1.902622   -1.290232
H       -1.584180   -2.379243   -1.372283
H       -3.317177   -2.707549   -1.326090
H       -2.723590   -1.276140   -2.173591
C       -2.648952    1.822865   -0.693813
C       -2.647527    1.824300    0.693812
H       -3.446452    1.343918   -1.254722
H       -2.028382    2.514076   -1.259074
H       -3.443949    1.346613    1.257324
H       -2.025813    2.516689    1.256374

38
Pd-J-t_185, G=-1126.437113 a.u.
C       -3.938779    1.862525    0.388361
C       -2.588262    1.958045    0.139659
C       -1.607373    0.954980   -0.163263
C       -4.813001    0.736182    0.416135
C       -1.980054   -0.422490   -0.157924
C       -4.490965   -0.581710    0.238640
C       -3.192120   -1.112689   -0.004423
H       -4.427925    2.813127    0.588692
H       -2.205100    2.971970    0.171501
H       -5.858358    0.961230    0.608846
H       -5.295006   -1.310240    0.302323
C       -1.545551   -2.596173   -0.337293
H       -0.865985   -3.419974   -0.492518
C       -2.878874   -2.511652   -0.130826
H       -3.578532   -3.333530   -0.071818
O       -0.980441   -1.345558   -0.353583
P        0.034525    1.382464   -0.671967
C        0.241861    3.181036   -0.253462
H        1.272744    3.457591   -0.489245
H       -0.406764    3.805994   -0.875397
H        0.058315    3.401503    0.803286
Pd       1.446010   -0.432511   -0.017025
C        3.075997    1.497396    1.520965
C        3.219707    0.616410    0.295311
H        2.736468    0.938168    2.398289
H        4.065535    1.916258    1.765986
H        2.396994    2.338254    1.359453
H        3.899334   -0.214124    0.506704
C        3.633764    1.313033   -0.985899
H        2.979271    2.150160   -1.243915
H        4.648692    1.719396   -0.849742
H        3.669713    0.628994   -1.839203
C        2.566276   -2.420242   -0.343727
C        2.274903   -2.315997    0.992401
H        3.540860   -2.147789   -0.738146
H        1.916355   -2.960757   -1.027752
H        3.011829   -1.968174    1.710470
H        1.385550   -2.776967    1.415544

40
Pd-J-t_186, G=-1127.675183 a.u.
C       -3.375392   -0.921144    0.110296
C       -2.081729   -0.387640    0.008040
C       -1.779004    0.972042    0.022211
C       -2.881575    1.832170    0.148506
C       -4.190315    1.333935    0.255471
C       -4.453864   -0.034950    0.238012
H       -2.730399    2.907593    0.165303
H       -5.012659    2.035491    0.353901
H       -5.471411   -0.403514    0.321568
C        0.183607    2.827806    1.122509
H        1.177520    3.273882    1.023421
H       -0.563255    3.618968    1.003554
H        0.088451    2.395232    2.122085
C       -1.890100   -2.591451   -0.080406
H       -1.304430   -3.493483   -0.168093
C       -0.003488    2.427319   -1.755028
H       -0.734623    3.242203   -1.749729
H        0.992391    2.842596   -1.930966
H       -0.244996    1.738982   -2.569515
O       -1.160546   -1.405372   -0.110156
C       -3.213585   -2.357243    0.049567
H       -3.990116   -3.107891    0.095978
P       -0.042186    1.515652   -0.150915
Pd       1.192000   -0.526367   -0.047829
C        3.264589    0.682488    1.632006
C        3.091198    0.300660    0.171852
H        3.024837   -0.138258    2.315439
H        4.319333    0.949416    1.803915
H        2.662369    1.551513    1.912365
H        3.694565   -0.580399   -0.066260
C        3.399006    1.405314   -0.820749
H        2.880581    2.339518   -0.582246
H        4.478051    1.620744   -0.783056
H        3.163112    1.121752   -1.851190
C        2.020514   -2.566684   -0.847262
C        1.995611   -2.658102    0.514493
H        2.930127   -2.317262   -1.386181
H        1.184465   -2.902738   -1.455852
H        2.886581   -2.485000    1.111227
H        1.141801   -3.075399    1.042344

34
Pd-J-t_187, G=-1143.415526 a.u.
C        3.996927   -1.963520   -0.000116
C        2.622560   -2.067841   -0.000227
C        1.600096   -1.065086   -0.000172
C        4.845255   -0.823972    0.000092
C        1.936166    0.313386   -0.000017
C        4.480426    0.498912    0.000192
C        3.159208    1.015424    0.000127
H        4.520199   -2.916747   -0.000205
H        2.232290   -3.081916   -0.000366
H        5.911395   -1.033483    0.000178
H        5.276408    1.238896    0.000350
C        1.468082    2.482281    0.000166
H        0.767629    3.303501    0.000196
C        2.818800    2.411981    0.000240
H        3.511226    3.242046    0.000372
O        0.914678    1.229707   -0.000025
S       -0.019207   -1.640592   -0.000183
Pd      -1.464267    0.293065   -0.000019
C       -3.227573   -1.678749    1.285490
C       -3.193164   -0.875584    0.000203
H       -3.141168   -1.048398    2.176035
H       -4.200270   -2.192784    1.343605
H       -2.448985   -2.446167    1.322640
H       -3.975945   -0.112355   -0.000045
C       -3.227574   -1.679565   -1.284568
H       -2.449076   -2.447101   -1.321175
H       -4.200331   -2.193513   -1.342416
H       -3.141031   -1.049795   -2.175511
C       -2.609706    2.115674   -0.688415
C       -2.609769    2.116006    0.687412
H       -3.458413    1.747667   -1.257450
H       -1.878753    2.688001   -1.254898
H       -3.458549    1.748302    1.256536
H       -1.878871    2.688604    1.253689

32
Pd-J-t_188, G=-1104.933567 a.u.
C        1.037286    2.346333   -0.000257
C        2.379118    2.501402   -0.000104
C        2.960665    1.176521    0.000027
C        1.879750    0.288041   -0.000072
C        4.262315    0.651355    0.000213
C        1.959466   -1.104067   -0.000056
C        3.278593   -1.593351    0.000116
C        4.392015   -0.736520    0.000243
H        5.132509    1.300344    0.000308
H        0.214184    3.041326   -0.000396
H        2.903435    3.447473   -0.000072
H        5.385546   -1.177495    0.000374
O        0.683068    1.001703   -0.000216
H        3.429227   -2.668733    0.000147
S        0.525095   -2.125322   -0.000311
Pd      -1.216797   -0.351079   -0.000043
C       -2.458763    1.992749   -1.284765
C       -2.638669    1.191948    0.000152
H       -2.667466    1.386030   -2.173251
H       -3.148091    2.853051   -1.305570
H       -1.444982    2.394815   -1.394720
H       -3.631783    0.727763    0.000358
C       -2.458263    1.992797    1.284977
H       -1.444425    2.394824    1.394554
H       -3.147551    2.853126    1.305992
H       -2.666680    1.386116    2.173557
C       -2.747918   -1.728401    0.696636
C       -2.748150   -1.728438   -0.696077
H       -3.486279   -1.159339    1.254287
H       -2.209266   -2.490420    1.251316
H       -3.486719   -1.159434   -1.253514
H       -2.209715   -2.490510   -1.250897

36
Pd-J-t_189, G=-1144.601468 a.u.
C        1.001889    2.461090    0.523473
C        2.309262    2.682631    0.277266
C        2.898644    1.401096   -0.043215
C        1.854559    0.470261    0.046267
C        4.180210    0.946047   -0.386987
C        2.012899   -0.894609   -0.174293
C        3.296132   -1.325936   -0.526702
C        4.360898   -0.414095   -0.627783
H        5.012366    1.638221   -0.466856
H        0.185949    3.103227    0.812029
H        2.808377    3.640631    0.323111
H        5.343632   -0.784048   -0.901955
O        0.675795    1.106858    0.387129
H        3.465393   -2.379742   -0.725089
S        0.631729   -2.019885   -0.023503
C        0.780482   -2.552973    1.734427
H       -0.053257   -3.231463    1.932460
H        1.721564   -3.090325    1.865143
H        0.733998   -1.695967    2.408430
Pd      -1.324188   -0.240736   -0.070996
C       -2.317767    2.269803   -1.109414
C       -2.727972    1.282764   -0.032363
H       -2.397384    1.842582   -2.113963
H       -2.992713    3.139398   -1.073379
H       -1.300249    2.651687   -0.977979
H       -3.701997    0.842026   -0.259085
C       -2.678427    1.774695    1.402884
H       -1.677819    2.097202    1.712958
H       -3.337929    2.650787    1.506750
H       -3.032936    1.020126    2.112482
C       -2.950140   -1.737622   -0.089181
C       -2.654151   -1.405283   -1.402601
H       -3.810982   -1.312288    0.418808
H       -2.519541   -2.623131    0.370482
H       -3.271774   -0.704538   -1.956808
H       -1.975189   -2.014419   -1.993403

38
Pd-J-t_190, G=-836.034047 a.u.
C        3.451304   -0.032472   -0.046921
C        3.579982   -1.377684   -0.039898
C        1.349994   -0.944163    0.019519
H        4.462976   -1.998227   -0.059699
N        2.293609   -1.911543    0.004037
N        2.078872    0.221822   -0.009095
C        2.047324   -3.353146   -0.010059
H        2.187973   -3.753400   -1.018542
H        2.742989   -3.845861    0.673114
H        1.030811   -3.549380    0.322355
H        4.206342    0.734769   -0.073490
C        1.454674    1.489690    0.005985
C        2.205746    2.666045    0.024699
N        0.106860    1.484682    0.002369
C        1.536996    3.885817    0.037540
H        3.287657    2.637676    0.032595
C       -0.521812    2.674613    0.016577
C        0.143859    3.893867    0.033132
H        2.101033    4.813006    0.052238
H       -1.601335    2.639776    0.013698
H       -0.421981    4.818480    0.043173
Pd      -0.821508   -0.573742    0.007129
C       -3.126164    0.739030   -1.361915
C       -2.846454    0.003148   -0.054499
H       -2.916101    0.107643   -2.232540
H       -4.190823    1.015536   -1.412340
H       -2.554390    1.663887   -1.485624
H       -3.410911   -0.934285   -0.076518
C       -3.225370    0.740341    1.226799
H       -2.653337    1.656902    1.401341
H       -4.286585    1.031556    1.189476
H       -3.096014    0.105524    2.110419
C       -1.561976   -2.542367    0.756971
C       -1.511324   -2.601924   -0.621016
H       -2.496094   -2.353185    1.276105
H       -0.752651   -2.917151    1.376245
H       -2.404848   -2.459798   -1.220719
H       -0.661410   -3.030811   -1.141873

40
Pd-J-t_191, G=-912.249061 a.u.
C       -2.912833    1.181906   -0.000507
C       -2.607353    2.515602   -0.000489
C       -0.609977    1.404215    0.000701
H       -3.248425    3.383521   -0.000741
N       -1.221732    2.614295    0.000367
N       -1.665255    0.531446    0.000205
C       -0.535356    3.906000   -0.001281
H       -0.801536    4.467559   -0.900872
H       -0.823345    4.480573    0.883151
H        0.538951    3.737446    0.013438
C       -1.543409   -0.853476    0.000427
C       -2.726532   -1.623379    0.000301
N       -0.298273   -1.359441    0.000684
C       -2.562344   -3.018387    0.000722
C       -0.183533   -2.698071    0.001150
C       -1.283158   -3.557440    0.001225
H       -3.437485   -3.661727    0.000668
H        0.822707   -3.093110    0.001439
H       -1.123628   -4.629851    0.001617
C       -4.014521   -0.959484   -0.000286
H       -4.907720   -1.575821   -0.000401
C       -4.108543    0.394747   -0.000711
H       -5.068896    0.898210   -0.001178
Pd       1.300756    0.271607    0.000247
C        3.009822   -1.795364   -1.296052
C        2.980938   -0.988498   -0.002041
H        3.069047   -1.146100   -2.176682
H        3.900091   -2.443248   -1.310947
H        2.141425   -2.447795   -1.430039
H        3.846506   -0.318416   -0.003206
C        3.013830   -1.796332    1.291259
H        2.145427   -2.448236    1.427827
H        3.903675   -2.444864    1.302597
H        3.076510   -1.147762    2.172155
C        2.663623    1.894395    0.692525
C        2.662155    1.897108   -0.688283
H        3.465807    1.422065    1.250846
H        2.022707    2.558124    1.264529
H        3.463169    1.426875   -1.250076
H        2.020198    2.563259   -1.256236

36
Pd-J-t_192, G=-797.510293 a.u.
C        3.276818    1.152059    0.007509
C        0.893406    1.938405   -0.008985
C        0.974641    3.320218   -0.019779
C        3.841066   -0.085289    0.006699
C        1.584795   -0.367957   -0.012441
H        4.876545   -0.389527    0.012183
N        2.795495   -0.999294   -0.009869
N        1.907205    0.955278   -0.004952
C        2.990501   -2.439176    0.052651
H        3.851248   -2.720761   -0.560417
H        3.165454   -2.769488    1.082900
H        2.105167   -2.939926   -0.337202
C       -1.173497    2.629326   -0.002962
H       -2.250913    2.567674    0.003960
C       -0.375052    3.763246   -0.015567
H       -0.718157    4.789990   -0.020960
H        3.721715    2.134079    0.007384
H        1.869137    3.929738   -0.029812
N       -0.397458    1.495406    0.001698
Pd      -0.618011   -0.602042   -0.004971
C       -3.277447    0.068090   -1.242253
C       -2.719635   -0.563758    0.031579
H       -2.967282   -0.487894   -2.135631
H       -4.380446    0.067207   -1.223004
H       -2.951520    1.103131   -1.375378
H       -3.021040   -1.620258    0.041991
C       -3.222092    0.075313    1.324880
H       -2.896901    1.113205    1.435216
H       -4.324832    0.067429    1.355751
H       -2.868185   -0.472406    2.207013
C       -0.704176   -2.722135    0.636625
C       -0.751918   -2.685983   -0.743488
H       -1.610410   -2.832604    1.224088
H        0.225430   -2.899986    1.167592
H       -1.695602   -2.769120   -1.273370
H        0.137938   -2.830443   -1.348594

38
Pd-J-t_193, G=-873.722443 a.u.
C       -3.120821    0.390516   -0.000060
C       -1.273316   -1.159912    0.000041
C       -2.124597   -2.265497   -0.000082
C       -3.532710   -2.015504   -0.000230
C       -4.021163   -0.726296   -0.000234
C       -3.182251    1.772315   -0.000131
C       -0.952147    1.227925    0.000099
H       -4.235166   -2.845310   -0.000341
H       -5.088648   -0.534522   -0.000336
H       -4.026671    2.443302   -0.000263
N       -1.869947    2.237578   -0.000092
N       -1.747040    0.124368    0.000107
C       -1.531634    3.651982    0.000912
H       -1.941258    4.144162   -0.887333
H       -1.932782    4.141238    0.894663
H       -0.446341    3.751838   -0.004131
C        0.064104   -2.839952    0.000028
H        1.006577   -3.369139    0.000077
C       -1.212882   -3.376322   -0.000122
H       -1.461108   -4.429799   -0.000208
N        0.035804   -1.447212    0.000058
Pd       1.174332    0.376074    0.000065
C        3.165481   -1.437935   -1.280385
C        3.010004   -0.622968    0.000282
H        3.098595   -0.806172   -2.174187
H        4.151194   -1.932347   -1.301487
H        2.403099   -2.216690   -1.371511
H        3.767564    0.172189    0.000280
C        3.165093   -1.437568    1.281242
H        2.402781   -2.216407    1.372270
H        4.150871   -1.931831    1.302864
H        3.097770   -0.805565    2.174842
C        2.196056    2.207651    0.690299
C        2.196062    2.206756   -0.692365
H        3.072855    1.895065    1.249481
H        1.442586    2.747244    1.255222
H        3.072861    1.893481   -1.251163
H        1.442563    2.745563   -1.258002

35
Pd-J-t_194, G=-780.316020 a.u.
C        2.056345   -0.800949    0.000103
C        3.185927   -1.643505   -0.000910
C        2.696844   -2.956263   -0.000460
C        1.295119   -2.856646    0.000957
N        0.909461   -1.563024    0.001264
H        4.225168   -1.338807   -0.001943
H        3.276366   -3.870850   -0.000918
H        0.567660   -3.661353    0.001921
C        1.932028    0.624190    0.000016
C        3.053662    1.488265   -0.000549
N        0.664548    1.156697    0.000609
C        2.882102    2.857298   -0.000345
H        4.045797    1.050690   -0.001081
C        0.520824    2.495238    0.000943
C        1.581346    3.385367    0.000505
H        3.746048    3.516586   -0.000750
H       -0.497329    2.860851    0.001613
H        1.395377    4.453705    0.000840
Pd      -0.890618   -0.390041    0.000401
C       -2.689443    1.642924   -1.286618
C       -2.595446    0.821398   -0.000752
H       -2.725566    0.997343   -2.171973
H       -3.607074    2.254110   -1.288540
H       -1.848829    2.330882   -1.424415
H       -3.437474    0.117270   -0.001553
C       -2.691365    1.642330    1.285358
H       -1.850793    2.330003    1.424906
H       -3.608831    2.253772    1.286063
H       -2.729127    0.996327    2.170339
C       -2.132086   -2.081340    0.689991
C       -2.130852   -2.081104   -0.691897
H       -2.965394   -1.669493    1.251365
H       -1.432400   -2.694778    1.249342
H       -2.963143   -1.669023   -1.254616
H       -1.430118   -2.694290   -1.250202

35
Pd-J-t_195, G=-800.568587 a.u.
C       -0.270412    2.941917    0.000185
C        0.824032    3.743761   -0.000530
C        1.963339    2.881917   -0.000741
C        1.500650    1.594974   -0.000108
O        0.114628    1.618496    0.000735
H       -1.331830    3.125848    0.000634
H        0.825172    4.824416   -0.000961
H        2.998581    3.191694   -0.001358
C        2.154965    0.296224   -0.000015
C        3.556781    0.207339    0.000659
N        1.377115   -0.813318   -0.000529
C        4.161006   -1.042314    0.000657
H        4.157032    1.110072    0.001241
C        1.978013   -2.015970   -0.000507
C        3.356690   -2.184635    0.000053
H        5.243314   -1.125760    0.001204
H        1.321763   -2.880759   -0.001004
H        3.783771   -3.181327    0.000059
Pd      -0.906579   -0.533089   -0.000111
C       -3.099337    0.793465   -1.291580
C       -2.896744    0.018486    0.000314
H       -2.973587    0.161519   -2.176669
H       -4.126130    1.190146   -1.319457
H       -2.426166    1.652495   -1.388334
H       -3.509226   -0.887078    0.000283
C       -3.099426    0.793459    1.292184
H       -2.425675    1.651998    1.389384
H       -4.125943    1.190881    1.319585
H       -2.974499    0.161324    2.177240
C       -1.495445   -2.534901    0.693658
C       -1.495936   -2.534709   -0.693950
H       -2.421559   -2.447216    1.254054
H       -0.637445   -2.889137    1.259081
H       -2.422460   -2.446944   -1.253645
H       -0.638382   -2.888912   -1.260084

37
Pd-J-t_196, G=-876.759537 a.u.
C        4.054280    1.366215   -0.000429
C        2.680283    1.657152   -0.000215
C        1.611073    0.737181    0.000010
C        4.674594    0.118950   -0.000379
C        1.586725   -0.654026    0.000132
C        4.103951   -1.162823   -0.000057
C        2.758218   -1.532012    0.000199
H        4.715690    2.229339   -0.000651
H        5.760866    0.141457   -0.000599
H        4.812797   -1.988506   -0.000037
O        0.419689    1.418268    0.000159
N        0.448840   -1.378330    0.000471
C        0.838699   -2.695737    0.000636
H        0.093764   -3.482507    0.000892
C        0.725110    2.772876    0.000036
C        2.058707    2.965351   -0.000227
H        2.569683    3.917987   -0.000372
H       -0.124197    3.437921    0.000186
C        2.212935   -2.843437    0.000445
H        2.768377   -3.771169    0.000498
Pd      -1.514081   -0.306780    0.000143
C       -2.971776    1.759857   -1.287490
C       -3.126651    0.967128    0.000181
H       -3.125488    1.141188   -2.177443
H       -3.721396    2.566005   -1.317690
H       -1.989798    2.243009   -1.370785
H       -4.060005    0.397505    0.000001
C       -2.971668    1.758994    1.288379
H       -1.989577    2.241881    1.372022
H       -3.721072    2.565327    1.319077
H       -3.125575    1.139796    2.177931
C       -2.800685   -1.951444    0.693049
C       -2.800152   -1.950697   -0.695695
H       -3.631866   -1.530712    1.251655
H       -2.127941   -2.593858    1.254691
H       -3.630885   -1.529338   -1.254489
H       -2.126921   -2.592461   -1.257496

33
Pd-J-t_197, G=-762.043574 a.u.
C        0.350436    2.854066   -0.000094
C        1.570207    3.444062   -0.000020
C        2.552654    2.401330   -0.000084
C        1.885676    1.204284   -0.000129
O        0.512444    1.473647   -0.000157
H       -0.665225    3.210414   -0.000301
H        1.756856    4.509463    0.000049
H        3.626364    2.520009   -0.000145
C        2.247412   -0.183199   -0.000120
C        3.509445   -0.790509    0.000694
N        1.261360   -1.148344   -0.000817
C        3.278718   -2.180464    0.000513
H        4.466792   -0.284250    0.001366
C        1.893278   -2.352862   -0.000355
H        4.025135   -2.964969    0.000901
H        1.330393   -3.280043   -0.000902
Pd      -0.767442   -0.460333   -0.000218
C       -2.793164    1.214581   -1.283133
C       -2.657211    0.400209    0.000362
H       -2.755709    0.577938   -2.174596
H       -3.757125    1.748776   -1.302204
H       -2.006539    1.971115   -1.386301
H       -3.406437   -0.400822    0.000518
C       -2.792745    1.214633    1.283853
H       -2.006160    1.971251    1.386694
H       -3.756760    1.748718    1.303256
H       -2.754886    0.578041    2.175337
C       -1.612073   -2.333269    0.695852
C       -1.612570   -2.333384   -0.695316
H       -2.520460   -2.124617    1.253784
H       -0.800522   -2.794059    1.251189
H       -2.521367   -2.124899   -1.252641
H       -0.801476   -2.794368   -1.251166

23
Pd-K-c_031, G=-960.880257 a.u., freq(imag)=i268.14
C        3.200943    0.524680   -0.000011
H        4.151821    1.041427   -0.000006
C        3.114243   -0.796451   -0.000084
H        3.948632   -1.486077   -0.000143
F        1.910687   -1.445318   -0.000090
Cl       1.806172    1.574603    0.000083
Pd      -0.203085   -0.384847   -0.000018
C       -2.379314    0.781889    0.000064
C       -1.992881    1.472619   -1.305107
H       -3.462529    0.672089    0.000066
H       -0.927640    1.709088   -1.397897
H       -2.534607    2.428513   -1.343475
H       -2.296558    0.891228   -2.180352
C       -1.992863    1.472454    1.305317
H       -0.927621    1.708912    1.398122
H       -2.534588    2.428343    1.343813
H       -2.296529    0.890952    2.180493
C       -1.335994   -2.047314   -0.000117
C       -2.503092   -1.197119   -0.000061
H       -1.078928   -2.577289    0.919374
H       -1.078934   -2.577174   -0.919677
H       -3.093978   -1.226055    0.912619
H       -3.093983   -1.225939   -0.912741

23
Pd-K-c_032, G=-899.104256 a.u., freq(imag)=i320.14
C       -2.891455   -0.837861    0.000044
H       -3.783790   -1.461899    0.000078
C       -3.104914    0.475777   -0.000026
H       -4.030853    1.032620   -0.000055
F       -2.013628    1.365185   -0.000074
S       -1.345714   -1.666817    0.000088
Pd       0.035539    0.389067   -0.000021
C        2.335333   -0.619378    0.000035
C        2.067616   -1.375600   -1.303172
H        3.402469   -0.394641    0.000026
H        1.061372   -1.793100   -1.366393
H        2.789999   -2.203609   -1.370443
H        2.227975   -0.735348   -2.177696
C        2.067611   -1.375459    1.303323
H        1.061365   -1.792952    1.366585
H        2.789992   -2.203462    1.370687
H        2.227966   -0.735114    2.177780
C        1.067510    2.141631   -0.000115
C        2.279402    1.355165   -0.000072
H        0.797913    2.668992    0.916826
H        0.797915    2.668893   -0.917113
H        2.875173    1.424700    0.907941
H        2.875174    1.424602   -0.908091

27
Pd-K-c_033, G=-938.768918 a.u., freq(imag)=i282.28
C       -3.017840   -0.050973    0.385219
H       -4.020127    0.318646    0.580880
C       -2.844231   -1.352042    0.190397
H       -3.608692   -2.119440    0.201916
F       -1.610294   -1.889173   -0.056404
S       -1.693550    1.135929    0.442322
C       -2.136834    2.208123   -0.987100
H       -1.405905    3.019944   -1.008002
H       -2.107283    1.647333   -1.922050
H       -3.130363    2.630036   -0.820392
Pd       0.316165   -0.459795   -0.060026
C        2.440896    0.881614    0.178882
C        2.052197    1.255626    1.604788
H        3.527457    0.822150    0.146891
H        0.986645    1.454831    1.742077
H        2.593761    2.178340    1.860285
H        2.360382    0.493085    2.326258
C        2.009881    1.818221   -0.943203
H        0.939073    2.035753   -0.951559
H        2.538280    2.771956   -0.799065
H        2.294961    1.437078   -1.928281
C        1.596775   -1.974419   -0.435252
C        2.691966   -1.058109   -0.260520
H        1.353066   -2.308340   -1.446131
H        1.404381   -2.710242    0.348390
H        3.259039   -0.831879   -1.160326
H        3.304322   -1.229227    0.621517

27
Pd-K-c_034, G=-570.722121 a.u., freq(imag)=i279.48
C        2.859707    0.321405   -0.000047
H        3.857355    0.769269   -0.000058
C        2.743524   -1.160919   -0.000060
H        3.660285   -1.765519   -0.000082
N        1.780502    1.008068   -0.000022
O        1.649374   -1.719560   -0.000046
C        1.883198    2.461331   -0.000012
H        1.363128    2.849421   -0.882032
H        1.363130    2.849410    0.882014
H        2.919891    2.815742   -0.000011
Pd      -0.133066   -0.471968   -0.000003
C       -2.097310    0.941560    0.000049
C       -1.680422    1.609036   -1.309742
H       -3.185146    0.923871    0.000070
H       -0.601706    1.743912   -1.424615
H       -2.141368    2.606880   -1.342995
H       -2.047380    1.053368   -2.177963
C       -1.680373    1.609002    1.309843
H       -0.601653    1.743868    1.424683
H       -2.141312    2.606850    1.343134
H       -2.047307    1.053317    2.178062
C       -1.427885   -2.020356    0.000002
C       -2.487843   -1.048328    0.000032
H       -1.231445   -2.576440    0.917794
H       -1.231478   -2.576418   -0.917810
H       -3.073992   -0.981705    0.913038
H       -3.074025   -0.981683   -0.912951

31
Pd-K-c_035, G=-876.744519 a.u., freq(imag)=i273.68
C        2.783718    0.677464   -0.052852
H        3.758176    1.152509   -0.127725
C        2.740669   -0.772497   -0.000044
H        3.692287   -1.310751    0.028915
N        1.638181   -1.445908    0.022368
C        1.668869    3.311182   -0.083654
H        1.193224    3.714173   -0.984962
H        1.235461    3.825395    0.780854
H        2.742896    3.510539   -0.123437
C        1.723791   -2.902117    0.115072
H        1.231315   -3.237327    1.033253
H        1.207359   -3.356536   -0.735151
H        2.764409   -3.244430    0.124774
P        1.326100    1.501358    0.037091
Pd      -0.284861   -0.421397   -0.004127
C       -2.466981    0.747792    0.050652
C       -2.193803    1.600321   -1.185190
H       -3.527926    0.511477    0.026384
H       -1.203242    2.058141   -1.194567
H       -2.937479    2.410632   -1.208781
H       -2.313483    1.030123   -2.111832
C       -2.200869    1.362417    1.422232
H       -1.201910    1.788688    1.530779
H       -2.929997    2.172146    1.575293
H       -2.353056    0.640119    2.230554
C       -1.371630   -2.151204   -0.199581
C       -2.538739   -1.323194   -0.155815
H       -1.149627   -2.768222    0.670179
H       -1.084014   -2.583777   -1.157608
H       -3.152019   -1.405225    0.737030
H       -3.097699   -1.223419   -1.081992

27
Pd-K-c_036, G=-893.698320 a.u., freq(imag)=i259.97
C        2.978911   -0.343039   -0.000362
H        4.041060   -0.585862   -0.000595
C        2.616791    1.071356   -0.000106
H        3.439579    1.792331   -0.000122
N        1.389880    1.453606    0.000157
C        1.146627    2.892039    0.000512
H        0.553398    3.155669   -0.880844
H        0.554252    3.155346    0.882545
H        2.072506    3.477937    0.000186
S        1.893636   -1.569269   -0.000283
Pd      -0.195181   -0.432882    0.000031
C       -2.282026    0.737542    0.000031
C       -1.988568    1.444608   -1.317505
H       -3.342210    0.499187   -0.000016
H       -0.940015    1.707443   -1.471823
H       -2.570658    2.378630   -1.340071
H       -2.313869    0.841646   -2.170797
C       -1.988670    1.444538    1.317626
H       -0.940136    1.707400    1.472015
H       -2.570791    2.378540    1.340214
H       -2.314001    0.841516    2.170864
C       -1.225731   -2.218336   -0.000054
C       -2.399658   -1.409414   -0.000031
H       -0.952605   -2.736873    0.918761
H       -0.952608   -2.736818   -0.918899
H       -2.979495   -1.373145    0.917238
H       -2.979482   -1.373090   -0.917306

27
Pd-K-c_037, G=-955.873654 a.u., freq(imag)=i329.77
C       -3.051039    0.293551    0.114482
H       -4.109572    0.195626    0.289015
C       -2.286766    1.413356    0.120406
H       -2.867612    2.341106    0.196323
N       -0.944640    1.520036    0.057584
C       -0.460289    2.864296   -0.205455
H        0.517571    3.036154    0.257268
H       -0.349364    3.084607   -1.282485
H       -1.143223    3.625924    0.203997
Cl      -2.214541   -1.283433   -0.048951
Pd       0.084495   -0.414446   -0.030064
C        2.403004    0.361040    0.079837
C        2.184184    1.098000    1.402729
H        3.424333   -0.015994    0.128818
H        1.190677    1.531716    1.513039
H        2.930899    1.903985    1.482325
H        2.349849    0.420972    2.248593
C        2.330681    1.148569   -1.228555
H        1.366032    1.614789   -1.418723
H        3.095120    1.941493   -1.203819
H        2.566253    0.500027   -2.080055
C        0.869765   -2.310148   -0.045173
C        2.151101   -1.669929    0.018378
H        0.574307   -2.775049   -0.986309
H        0.509982   -2.824735    0.845974
H        2.772915   -1.742213   -0.870809
H        2.700889   -1.788208    0.949007

27
Pd-K-c_038, G=-595.496458 a.u., freq(imag)=i337.56
C       -2.990283   -0.628242   -0.018018
H       -3.934738   -1.122377    0.139713
C       -2.644297    0.672578    0.079618
H       -3.485445    1.374147    0.115559
N       -1.382865    1.165761    0.145712
C       -1.269350    2.588576   -0.101927
H       -0.371044    3.000817    0.372377
H       -1.214256    2.850070   -1.176113
H       -2.129631    3.140354    0.312389
F       -1.918692   -1.569746   -0.074525
Pd       0.023732   -0.476383   -0.002193
C        2.187622    0.700771    0.004256
C        1.888293    1.397453    1.333885
H        3.268287    0.555382   -0.011377
H        0.834603    1.638335    1.477685
H        2.469736    2.331529    1.378292
H        2.209904    0.776227    2.177571
C        1.866456    1.457645   -1.286844
H        0.822306    1.754163   -1.377539
H        2.484875    2.368369   -1.320405
H        2.127296    0.857684   -2.165960
C        1.163491   -2.163375   -0.000781
C        2.312344   -1.295779   -0.026854
H        0.913460   -2.711713   -0.910921
H        0.953241   -2.706562    0.922053
H        2.890109   -1.296578   -0.949091
H        2.932267   -1.306604    0.867350

35
Pd-K-c_039, G=-630.179996 a.u., freq(imag)=i292.21
C       -2.672873   -0.093696   -0.321783
H       -3.703970   -0.378784   -0.555780
C       -2.356367    1.222124   -0.360870
H       -3.103471    2.004213   -0.482254
N       -1.821306   -1.088186    0.017738
N       -1.020552    1.650496    0.041913
C       -2.253021   -2.448697   -0.215354
H       -1.877136   -3.122768    0.564261
H       -3.351828   -2.513247   -0.194280
H       -1.923666   -2.858657   -1.187746
C       -1.098970    2.178990    1.427382
H       -0.124239    2.542611    1.768536
H       -1.818212    3.011534    1.483061
H       -1.433538    1.378094    2.088751
C       -0.561662    2.717153   -0.866411
H       -1.249172    3.578791   -0.836108
H        0.436438    3.069287   -0.587492
H       -0.540608    2.333022   -1.888472
Pd       0.153469   -0.464325    0.070461
C        2.466364    0.277114   -0.114572
C        2.423900    1.348702    0.969402
H        3.445846   -0.187977   -0.015126
H        1.561121    2.007452    0.890664
H        3.327148    1.976551    0.896978
H        2.418358    0.904922    1.971641
C        2.363630    0.750411   -1.561105
H        1.425957    1.258869   -1.789918
H        3.185262    1.452863   -1.778363
H        2.463546   -0.090123   -2.257351
C        0.813020   -2.394950    0.283539
C        2.109730   -1.803775    0.261112
H        0.491434   -2.969557   -0.583295
H        0.414290   -2.744217    1.234955
H        2.729477   -2.007991   -0.607325
H        2.657884   -1.742369    1.197874

31
Pd-K-c_040, G=-610.752625 a.u., freq(imag)=i333.69
C       -2.755562    0.743316   -0.188883
H       -3.833261    0.765030   -0.283307
C       -1.926259    1.797989   -0.021430
H       -2.395490    2.787603   -0.034509
N       -0.584129    1.720887    0.175308
C        0.117188    2.979778    0.022083
H        1.080379    2.963275    0.543815
H        0.326861    3.251877   -1.030922
H       -0.461604    3.814478    0.451658
O       -2.171933   -0.550556   -0.308109
C       -2.878691   -1.545412    0.443640
H       -3.921662   -1.572923    0.104391
H       -2.409519   -2.509134    0.240617
H       -2.850251   -1.321219    1.516369
Pd       0.008545   -0.346544   -0.059038
C        2.445481   -0.089281    0.069281
C        2.400524    0.590578    1.439789
H        3.373422   -0.661772    0.063972
H        1.517781    1.210193    1.596878
H        3.297086    1.220704    1.552175
H        2.430803   -0.158364    2.239890
C        2.520988    0.794471   -1.177695
H        1.682314    1.479404   -1.288604
H        3.446751    1.390079   -1.132666
H        2.577477    0.179599   -2.083415
C        0.391727   -2.360271   -0.144416
C        1.781667   -2.000237   -0.099467
H       -0.012049   -2.724666   -1.090262
H       -0.033181   -2.836146    0.741034
H        2.352829   -2.157085   -1.012175
H        2.320199   -2.287232    0.801120

35
Pd-K-c_041, G=-916.837393 a.u., freq(imag)=i291.08
C        1.021991    2.409384   -0.156650
H        1.097241    3.503801   -0.207843
C        2.209485    1.698227   -0.211565
H        3.159205    2.203699   -0.355024
N       -0.208664    1.901551   -0.047445
C       -1.254594    2.872684    0.229439
H       -1.474639    2.964157    1.306748
H       -0.969992    3.876085   -0.123681
H       -2.193977    2.611615   -0.267929
C        2.986542   -0.609241    1.483392
H        2.921264   -1.697924    1.590348
H        4.042771   -0.323906    1.410955
H        2.555742   -0.140225    2.372145
C        2.965102   -0.909027   -1.365713
H        4.011981   -0.583829   -1.390692
H        2.939545   -1.994674   -1.221568
H        2.499825   -0.666925   -2.325073
P        2.051282   -0.034846   -0.011991
Pd      -0.248329   -0.326961    0.032972
C       -2.665746   -0.571911   -0.098410
C       -2.807335    0.171572   -1.426121
H       -3.352130   -1.415648   -0.162707
H       -2.129326    1.017596   -1.539542
H       -3.842348    0.538261   -1.532048
H       -2.623404   -0.511640   -2.264176
C       -3.023287    0.149119    1.198342
H       -2.385026    0.999928    1.429613
H       -4.063515    0.511882    1.143402
H       -2.971186   -0.544984    2.046011
C       -0.018577   -2.401651    0.111488
C       -1.443211   -2.368161    0.029866
H        0.436691   -2.665775    1.065192
H        0.533722   -2.744866   -0.761724
H       -2.005819   -2.633837    0.920418
H       -1.894272   -2.696733   -0.901961

31
Pd-K-c_042, G=-933.768995 a.u., freq(imag)=i314.43
C       -2.646795    1.010855   -0.564048
H       -3.639229    1.234639   -0.934274
C       -1.695960    1.976636   -0.323956
H       -2.038026    3.017488   -0.399399
N       -0.407805    1.777454   -0.028242
C        0.310565    2.948537    0.443349
H        0.350367    3.008488    1.544693
H        1.346117    2.960416    0.085936
H       -0.163799    3.878339    0.091782
S       -2.197888   -0.671479   -0.392341
C       -2.754831   -1.127354    1.317216
H       -3.847776   -1.111174    1.336921
H       -2.399741   -2.138778    1.538010
H       -2.354762   -0.415599    2.040863
Pd       0.148920   -0.365264   -0.091230
C        2.558987   -0.072847    0.070611
C        2.552672    0.572905    1.455269
H        3.458857   -0.686589    0.044440
H        1.700929    1.224144    1.642414
H        3.471051    1.170154    1.577413
H        2.564431   -0.196956    2.235900
C        2.644607    0.823319   -1.165367
H        1.786198    1.481394   -1.299685
H        3.553852    1.442532   -1.096368
H        2.739862    0.213264   -2.071360
C        0.468874   -2.400860   -0.240385
C        1.850446   -2.044252   -0.132036
H        0.097848   -2.735873   -1.207860
H       -0.004056   -2.884777    0.614713
H        2.457323   -2.164011   -1.025719
H        2.359662   -2.315124    0.789409

31
Pd-K-c_043, G=-995.555588 a.u., freq(imag)=i285.71
C       -2.867939   -0.660985   -0.628597
H       -3.748259   -1.110109   -1.068957
C       -2.631185    0.644029   -0.557682
H       -3.378915    1.311771   -0.987998
N       -1.496109    1.259367    0.076404
C       -1.797212    1.461549    1.527357
H       -0.940517    1.941081    2.006638
H       -2.679917    2.101014    1.663144
H       -1.977269    0.496923    2.004450
C       -1.242984    2.573182   -0.564958
H       -0.365804    3.039063   -0.112653
H       -1.061718    2.433052   -1.632862
H       -2.100197    3.249817   -0.436779
Cl      -1.745321   -1.849179    0.024764
Pd       0.373404   -0.449605    0.038478
C        2.467584    0.803394   -0.137544
C        2.136587    1.652749    1.082757
H        3.545833    0.661670   -0.134163
H        1.081850    1.920376    1.169944
H        2.706617    2.590552    1.004780
H        2.445830    1.163355    2.011234
C        2.091202    1.329140   -1.517038
H        1.026768    1.537362   -1.645186
H        2.631005    2.274633   -1.676287
H        2.404469    0.640655   -2.307479
C        1.543158   -2.109031    0.171986
C        2.675313   -1.236127    0.090058
H        1.301945   -2.725868   -0.694432
H        1.306122   -2.559632    1.137075
H        3.262014   -1.297378   -0.822355
H        3.259614   -1.113438    0.998060

31
Pd-K-c_044, G=-635.188668 a.u., freq(imag)=i290.51
C       -2.706740   -1.310166   -0.415167
H       -3.476892   -2.017412   -0.692891
C       -2.804074    0.009634   -0.369225
H       -3.758986    0.465428   -0.632514
N       -1.737264    0.887623    0.053307
C       -2.026555    1.340059    1.446852
H       -1.247853    2.034596    1.770480
H       -2.997311    1.852165    1.503123
H       -2.038931    0.477484    2.115676
C       -1.703500    2.063728   -0.853552
H       -0.905949    2.741027   -0.539901
H       -1.514460    1.732612   -1.877007
H       -2.656196    2.612504   -0.827365
F       -1.533264   -1.940433   -0.082796
Pd       0.292948   -0.476834    0.053445
C        2.341059    0.926932   -0.095735
C        1.866171    1.781956    1.073303
H        3.427014    0.893191   -0.033577
H        0.793927    1.988949    1.063882
H        2.385717    2.749468    1.011343
H        2.126724    1.337109    2.038342
C        1.979550    1.384406   -1.503483
H        0.906892    1.509753   -1.669996
H        2.453023    2.362949   -1.671254
H        2.369368    0.701789   -2.264354
C        1.600373   -2.005638    0.187935
C        2.671607   -1.049504    0.162436
H        1.435796   -2.624341   -0.696299
H        1.358639   -2.491168    1.135924
H        3.308744   -1.082863   -0.717607
H        3.208004   -0.906807    1.097371

31
Pd-K-c_045, G=-610.791539 a.u., freq(imag)=i313.34
C       -2.352811   -1.513634   -0.328561
H       -3.126893   -2.264223   -0.532549
C       -2.708548   -0.212179   -0.303493
H       -3.737304    0.119280   -0.437284
O       -1.152599   -2.002926   -0.129809
N       -1.726553    0.811711    0.037763
C       -2.039958    1.331149    1.390632
H       -1.952132    0.516831    2.111955
H       -1.352966    2.136124    1.670410
H       -3.067469    1.727060    1.426542
C       -1.797585    1.913006   -0.940924
H       -1.585759    1.521016   -1.938030
H       -2.801529    2.368770   -0.952208
H       -1.070828    2.694529   -0.694527
Pd       0.270185   -0.521130    0.042259
C        2.103618    1.086935   -0.042325
C        1.554463    1.984713    1.064448
H        3.184964    1.106829    0.085976
H        0.496288    2.213043    0.942612
H        2.102419    2.940637    1.060102
H        1.691827    1.536403    2.054804
C        1.831258    1.534559   -1.476360
H        0.768341    1.608004   -1.714538
H        2.278273    2.528095   -1.640896
H        2.287496    0.848676   -2.198866
C        1.673311   -1.983652    0.181731
C        2.625434   -0.915959    0.228955
H        1.601076   -2.584627   -0.723474
H        1.433587   -2.518791    1.099876
H        3.296508   -0.824482   -0.621296
H        3.097152   -0.709417    1.187007

35
Pd-K-c_046, G=-650.452784 a.u., freq(imag)=i287.89
C       -2.773834   -0.199018   -0.373374
H       -3.757842   -0.555851   -0.660112
C       -2.441396    1.088307   -0.383078
H       -3.185808    1.827325   -0.675906
O       -1.890190   -1.168714    0.048670
N       -1.152787    1.579045    0.054733
C       -1.295314    2.076173    1.455158
H       -1.579648    1.248306    2.107227
H       -0.344728    2.491916    1.797425
H       -2.061773    2.861319    1.517643
C       -2.302526   -2.530792   -0.203885
H       -3.317614   -2.676376    0.175601
H       -2.258923   -2.747884   -1.275529
H       -1.615748   -3.173021    0.344054
C       -0.747518    2.699735   -0.828377
H        0.225962    3.084268   -0.516609
H       -0.683180    2.348404   -1.860465
H       -1.476444    3.522084   -0.781031
Pd       0.243899   -0.428037    0.078702
C        2.562710    0.367272   -0.152602
C        2.414810    1.375807    0.979463
H        3.587699    0.006869   -0.102792
H        1.460282    1.901803    0.981006
H        3.206746    2.130593    0.863446
H        2.555768    0.909866    1.959677
C        2.328460    0.843439   -1.580965
H        1.336330    1.263495   -1.755968
H        3.063020    1.632663   -1.800297
H        2.493290    0.038898   -2.304140
C        1.065992   -2.268509    0.281534
C        2.353693   -1.646580    0.213187
H        0.744346   -2.866968   -0.572120
H        0.720018   -2.628589    1.252552
H        2.947769   -1.875795   -0.666982
H        2.921662   -1.592238    1.138184

39
Pd-K-c_047, G=-956.513702 a.u., freq(imag)=i292.67
C        2.787117    0.087500    0.000627
H        3.849180   -0.167765    0.000935
C        2.376651    1.353404    0.000835
H        3.125449    2.144433    0.001333
N        1.909536   -1.076650   -0.000232
P        0.605250    1.764984    0.000238
C        2.236296   -1.877060   -1.219792
H        3.307538   -2.119838   -1.245068
H        1.667565   -2.807149   -1.205784
H        1.976133   -1.302332   -2.110095
C        2.236826   -1.879326    1.217668
H        1.668228   -2.809464    1.202094
H        3.308106   -2.122022    1.242089
H        1.976920   -1.306322    2.109160
C        0.461422    2.920300   -1.440104
H       -0.536162    3.370488   -1.457344
H        1.202591    3.723931   -1.374485
H        0.609925    2.372459   -2.374913
C        0.460525    2.920328    1.440463
H        1.201792    3.723907    1.375304
H       -0.537034    3.370593    1.457052
H        0.608394    2.372494    2.375377
Pd      -0.299328   -0.536820    0.000212
C       -2.779744   -0.036224   -0.000584
C       -2.749558    0.745577   -1.308704
H       -3.721842   -0.579499   -0.000778
H       -1.930913    1.462128   -1.371653
H       -3.695205    1.301412   -1.397497
H       -2.687674    0.082365   -2.177722
C       -2.750537    0.746423    1.307046
H       -1.931863    1.462916    1.370182
H       -3.696197    1.302404    1.394748
H       -2.689387    0.083763    2.176538
C       -0.890724   -2.515922    0.001209
C       -2.239767   -2.043282    0.000476
H       -0.515674   -2.964939    0.920401
H       -0.515063   -2.966232   -0.917101
H       -2.806456   -2.200789    0.913862
H       -2.805799   -2.201754   -0.913151

31
Pd-K-c_048, G=-933.784780 a.u., freq(imag)=i297.67
C       -2.824739   -0.654571   -0.433691
H       -3.813942   -1.023833   -0.701228
C       -2.642617    0.668902   -0.362511
H       -3.459836    1.369610   -0.542016
N       -1.394151    1.277458    0.079875
C       -1.559863    1.642177    1.512494
H       -0.658517    2.132186    1.889948
H       -2.412473    2.326743    1.645172
H       -1.738955    0.731814    2.086634
C       -1.164651    2.496649   -0.720050
H       -0.246868    2.997658   -0.403509
H       -1.081303    2.225194   -1.774880
H       -2.000611    3.206531   -0.607777
S       -1.621216   -1.882092   -0.120712
Pd       0.287545   -0.481100    0.042718
C        2.371587    0.784740   -0.138310
C        2.121426    1.782291    0.986144
H        3.432222    0.545111   -0.083398
H        1.120247    2.211555    0.973369
H        2.836704    2.616899    0.901459
H        2.276584    1.322641    1.969014
C        2.112402    1.258771   -1.564337
H        1.077481    1.550684   -1.750108
H        2.748986    2.132072   -1.784013
H        2.370593    0.478815   -2.289296
C        1.369869   -2.221826    0.278550
C        2.488132   -1.336832    0.227366
H        1.176651   -2.865997   -0.576410
H        1.071887   -2.637191    1.239653
H        3.121240   -1.399046   -0.653006
H        3.022065   -1.141377    1.153681

35
Pd-K-c_049, G=-973.450616 a.u., freq(imag)=i267.24
C        2.774448    0.376248    0.363787
H        3.802023    0.233059    0.685229
C        2.183477    1.568612    0.439782
H        2.739205    2.411820    0.853933
N        0.858152    1.855754   -0.044382
C        0.944187    2.296005   -1.468941
H       -0.056982    2.536668   -1.833889
H        1.577665    3.188249   -1.571304
H        1.359214    1.493184   -2.080676
C        0.279710    2.949331    0.773002
H       -0.739403    3.158917    0.443638
H        0.260143    2.653292    1.824138
H        0.871411    3.871732    0.677639
S        1.990516   -1.026453   -0.391077
C        2.429435   -2.342076    0.814631
H        2.018025   -2.123134    1.800739
H        2.022614   -3.279115    0.429073
H        3.518375   -2.421070    0.858744
Pd      -0.346158   -0.445235   -0.120807
C       -2.639892    0.161849    0.292596
C       -2.699874    1.205997   -0.811538
H       -3.609438   -0.328242    0.315800
H       -1.789556    1.797343   -0.915628
H       -3.519591    1.903130   -0.579929
H       -2.927340    0.752704   -1.781442
C       -2.330215    0.610240    1.714239
H       -1.366140    1.110349    1.829858
H       -3.107738    1.325302    2.024497
H       -2.367121   -0.230227    2.414139
C       -0.958283   -2.376711   -0.473753
C       -2.274207   -1.875504   -0.247276
H       -0.518302   -3.015534    0.291136
H       -0.658487   -2.608506   -1.495633
H       -2.768454   -2.192617    0.665875
H       -2.924901   -1.767485   -1.110071

27
Pd-K-c_050, G=-857.329605 a.u., freq(imag)=i283.66
C       -2.390678   -1.790472   -0.000421
H       -3.084777   -2.642250   -0.000609
C       -2.940094   -0.445606   -0.000198
H       -4.020344   -0.326260   -0.000210
O       -1.173532   -2.044664   -0.000412
P       -1.829398    0.819527    0.000054
C       -2.774890    2.399760    0.000313
H       -3.854664    2.232233    0.000293
H       -2.495125    2.985305    0.883929
H       -2.495137    2.985588   -0.883119
Pd       0.346890   -0.459918   -0.000062
C        2.233743    1.150036    0.000275
C        1.770406    1.788075    1.307943
H        3.320322    1.204138    0.000334
H        0.688954    1.926201    1.375874
H        2.236215    2.781860    1.379325
H        2.099308    1.216413    2.181200
C        1.770527    1.788450   -1.307253
H        0.689082    1.926600   -1.375242
H        2.236347    2.782253   -1.378311
H        2.099505    1.217035   -2.180644
C        1.805504   -1.876139   -0.000191
C        2.770342   -0.812792    0.000022
H        1.644260   -2.441323   -0.918925
H        1.644155   -2.441595    0.918357
H        3.347561   -0.696579   -0.913619
H        3.347453   -0.696844    0.913765

23
Pd-K-c_051, G=-874.270844 a.u., freq(imag)=i275.21
C        2.922017   -0.802260   -0.000018
H        3.861160   -1.371189   -0.000036
C        2.996679    0.681378    0.000040
H        3.987515    1.135252    0.000062
O        1.851821   -1.408293   -0.000046
S        1.651645    1.604055    0.000071
Pd      -0.080175   -0.382047   -0.000015
C       -2.288464    0.729830    0.000019
C       -1.968984    1.450396   -1.307907
H       -3.361122    0.547361    0.000007
H       -0.934436    1.792977   -1.395482
H       -2.609829    2.342385   -1.360543
H       -2.202637    0.833348   -2.180700
C       -1.968993    1.450291    1.308005
H       -0.934447    1.792866    1.395614
H       -2.609840    2.342276    1.360707
H       -2.202652    0.833173    2.180746
C       -1.160277   -2.094680   -0.000090
C       -2.349865   -1.283972   -0.000064
H       -0.880584   -2.613368    0.918182
H       -0.880573   -2.613294   -0.918400
H       -2.939047   -1.316072    0.913026
H       -2.939036   -1.315998   -0.913163

23
Pd-K-c_052, G=-936.500045 a.u., freq(imag)=i287.33
C        3.013674    0.488316   -0.000068
H        3.973015    0.981166   -0.000052
C        2.779204   -0.840325   -0.000209
H        3.675486   -1.475220   -0.000318
O        1.649072   -1.493524   -0.000236
Cl       1.631483    1.615737    0.000117
Pd      -0.117652   -0.426200   -0.000043
C       -2.159740    0.814354    0.000180
C       -1.835140    1.548486   -1.302576
H       -3.238370    0.665087    0.000207
H       -0.792987    1.865321   -1.384614
H       -2.462651    2.451398   -1.360472
H       -2.069712    0.932111   -2.177060
C       -1.835033    1.548190    1.303076
H       -0.792875    1.865010    1.385098
H       -2.462543    2.451086    1.361231
H       -2.069530    0.931614    2.177439
C       -1.204756   -2.124953   -0.000191
C       -2.340772   -1.240179   -0.000047
H       -0.956399   -2.659964    0.915628
H       -0.956470   -2.659758   -0.916149
H       -2.933661   -1.212777    0.911179
H       -2.933731   -1.212570   -0.911221

23
Pd-K-c_053, G=-576.129515 a.u., freq(imag)=i275.17
C        2.692842    1.115338    0.000031
H        3.420831    1.910909    0.000037
C        2.866004   -0.216101    0.000046
H        3.901600   -0.575432    0.000067
O        1.940437   -1.153779    0.000039
F        1.367499    1.609465    0.000005
Pd       0.042466   -0.379283    0.000004
C       -2.021265    0.768049   -0.000038
C       -1.684333    1.511552   -1.295524
H       -3.098595    0.608936   -0.000055
H       -0.641842    1.837363   -1.350681
H       -2.312587    2.413649   -1.353299
H       -1.903176    0.902443   -2.178867
C       -1.684378    1.511570    1.295450
H       -0.641888    1.837383    1.350638
H       -2.312635    2.413668    1.353191
H       -1.903250    0.902473    2.178794
C       -0.952999   -2.121170    0.000004
C       -2.123937   -1.268485   -0.000023
H       -0.701458   -2.657269    0.914748
H       -0.701428   -2.657286   -0.914722
H       -2.720821   -1.274632    0.909543
H       -2.720791   -1.274649   -0.909609

27
Pd-K-c_054, G=-591.379288 a.u., freq(imag)=i292.62
C        2.589956   -1.122173    0.135154
H        3.455132   -1.782306    0.267418
C        2.770361    0.195083    0.348865
H        3.697538    0.661808    0.663357
O        1.470288   -1.726261   -0.210514
O        1.656083    1.065227    0.255651
C        1.932699    2.202574   -0.561414
H        2.812799    2.734069   -0.175991
H        2.120464    1.907201   -1.601318
H        1.068125    2.868544   -0.506956
Pd      -0.155096   -0.490924   -0.033780
C       -1.983279    1.017096    0.176717
C       -1.744018    1.736977   -1.149819
H       -3.060553    1.016510    0.338214
H       -0.689534    1.813781   -1.425851
H       -2.145848    2.760174   -1.084884
H       -2.264636    1.232659   -1.971350
C       -1.380060    1.657746    1.431124
H       -0.295674    1.785793    1.390561
H       -1.834498    2.651783    1.568891
H       -1.614467    1.067537    2.323861
C       -1.468167   -2.015566   -0.165247
C       -2.457243   -0.993159    0.060005
H       -1.230513   -2.701792    0.646639
H       -1.382883   -2.450183   -1.160747
H       -2.941311   -0.987924    1.033977
H       -3.132213   -0.778330   -0.765339

31
Pd-K-c_055, G=-897.440463 a.u., freq(imag)=i328.36
C        2.012337   -2.075369    0.000040
H        2.581082   -3.016477    0.000047
C        2.697150   -0.890909    0.000071
H        3.783979   -0.881745    0.000103
O        0.723983   -2.252999   -0.000000
C        2.299527    1.623665   -1.428574
H        2.057878    1.112038   -2.364736
H        1.811517    2.605056   -1.429367
H        3.384372    1.774390   -1.381064
C        2.299445    1.623638    1.428742
H        2.057743    1.111993    2.364880
H        3.384292    1.774365    1.381295
H        1.811434    2.605029    1.429526
P        1.711352    0.589412    0.000057
Pd      -0.476954   -0.541329   -0.000019
C       -2.152912    1.302016   -0.000050
C       -1.645474    1.929974   -1.299813
H       -3.229111    1.474294   -0.000074
H       -0.557941    2.003419   -1.342530
H       -2.061081    2.945693   -1.397424
H       -1.974968    1.360895   -2.176444
C       -1.645535    1.929953    1.299747
H       -0.558004    2.003404    1.342511
H       -2.061151    2.945668    1.397358
H       -1.975062    1.360857    2.176354
C       -2.111088   -1.781986   -0.000081
C       -2.912844   -0.591736   -0.000091
H       -2.036381   -2.365599    0.916510
H       -2.036327   -2.365578   -0.916681
H       -3.474103   -0.389635    0.909741
H       -3.474053   -0.389616   -0.909949

27
Pd-K-c_056, G=-914.382332 a.u., freq(imag)=i310.13
C        2.844765   -0.156121    0.542143
H        3.844922    0.091740    0.877799
C        2.467611   -1.431992    0.248555
H        3.229911   -2.219150    0.336333
O        1.300186   -1.862869   -0.128034
S        1.657637    1.147633    0.437430
C        2.091626    1.949127   -1.168691
H        2.002480    1.231352   -1.986301
H        1.415359    2.793628   -1.331743
H        3.117569    2.320953   -1.107741
Pd      -0.259134   -0.493802   -0.049645
C       -2.207730    0.967690    0.178762
C       -1.772688    1.948996   -0.909965
H       -3.295079    0.934849    0.124019
H       -0.718160    2.220124   -0.845209
H       -2.361771    2.874567   -0.814431
H       -1.957793    1.548558   -1.912904
C       -1.875644    1.362132    1.619433
H       -0.820589    1.596553    1.772781
H       -2.461589    2.255794    1.886332
H       -2.152401    0.571224    2.325359
C       -1.571614   -1.991898   -0.444185
C       -2.594653   -0.995346   -0.285394
H       -1.436333   -2.734736    0.340838
H       -1.336704   -2.347653   -1.446944
H       -3.230330   -1.094044    0.591430
H       -3.133030   -0.703545   -1.184490

27
Pd-K-c_057, G=-976.149035 a.u., freq(imag)=i270.24
C        3.057549   -0.448088    0.200961
H        4.035810   -0.864432    0.394403
C        2.779894    0.853065    0.226140
H        3.574498    1.564674    0.438604
O        1.536261    1.372543    0.030080
C        1.523940    2.792265   -0.252584
H        1.982690    2.984922   -1.226459
H        0.479292    3.097988   -0.264743
H        2.055399    3.334438    0.535429
Cl       1.839435   -1.670369   -0.148713
Pd      -0.317428   -0.432020   -0.021007
C       -2.329675    0.863922    0.081545
C       -2.020179    1.513771   -1.264799
H       -3.412177    0.800828    0.167231
H       -0.953307    1.643078   -1.475437
H       -2.475117    2.515032   -1.268462
H       -2.462475    0.952244   -2.092743
C       -1.824234    1.552893    1.347856
H       -0.740472    1.704128    1.387018
H       -2.291866    2.547297    1.395063
H       -2.125801    1.009355    2.247938
C       -1.511926   -2.069288    0.014273
C       -2.615217   -1.149817    0.103950
H       -1.231986   -2.630818    0.906270
H       -1.352968   -2.595927   -0.927577
H       -3.134766   -1.121430    1.058336
H       -3.266450   -1.104869   -0.765136

27
Pd-K-c_058, G=-615.776440 a.u., freq(imag)=i274.49
C        2.899178   -1.070403    0.102092
H        3.732909   -1.749551    0.199879
C        2.923645    0.254829    0.168810
H        3.859475    0.782355    0.326381
O        1.782720    1.008914    0.083459
C        2.006815    2.397770   -0.249895
H        2.384076    2.485574   -1.273012
H        1.043477    2.897938   -0.159877
H        2.715205    2.839038    0.457945
F        1.699887   -1.728949   -0.095618
Pd      -0.214927   -0.465430   -0.028941
C       -2.176147    0.962426    0.098638
C       -1.798288    1.645867   -1.214428
H       -3.261558    0.995203    0.175043
H       -0.720563    1.717644   -1.394699
H       -2.190577    2.672357   -1.184399
H       -2.254357    1.148018   -2.075053
C       -1.628253    1.564241    1.393288
H       -0.537112    1.650223    1.432181
H       -2.035532    2.581436    1.484122
H       -1.959150    1.002575    2.271705
C       -1.540214   -1.972554   -0.090919
C       -2.584633   -0.982991    0.028200
H       -1.317696   -2.598077    0.775821
H       -1.399624   -2.464801   -1.055204
H       -3.122137   -0.982543    0.973642
H       -3.223538   -0.873472   -0.844998

35
Pd-K-c_059, G=-937.097041 a.u., freq(imag)=i297.83
C       -2.745145    1.026117   -0.063269
H       -3.625980    1.663975   -0.084513
C       -2.805783   -0.307659   -0.036493
H       -3.790451   -0.769365   -0.048291
O       -1.556824    1.719129   -0.094020
C       -1.538096   -2.489222   -1.415986
H       -1.490780   -1.935850   -2.358086
H       -0.743970   -3.243024   -1.414554
H       -2.503676   -3.001806   -1.351259
C       -1.671694    3.142045    0.141656
H       -2.443211    3.560083   -0.511019
H       -1.914414    3.329629    1.191665
H       -0.708569    3.581490   -0.107934
C       -1.575343   -2.427622    1.469342
H       -0.781333   -3.179836    1.520513
H       -1.552162   -1.834613    2.387940
H       -2.539024   -2.943375    1.401647
P       -1.305845   -1.327854    0.005734
Pd       0.415215    0.478295   -0.018981
C        2.651025   -0.760712    0.028254
C        2.341777   -1.513252   -1.260414
H        3.725275   -0.585253    0.031426
H        1.314848   -1.874734   -1.320338
H        3.012315   -2.384201   -1.309127
H        2.544271   -0.904704   -2.147337
C        2.322275   -1.440770    1.352147
H        1.294621   -1.799845    1.416516
H        2.992393   -2.306761    1.459675
H        2.510916   -0.783400    2.206698
C        1.619325    2.128032   -0.055729
C        2.762939    1.263437   -0.030253
H        1.383213    2.688581    0.850579
H        1.384045    2.638635   -0.991580
H        3.351926    1.288903    0.882918
H        3.354420    1.236345   -0.941784

27
Pd-K-c_060, G=-914.378203 a.u., freq(imag)=i278.91
C        2.903957   -0.342864    0.264124
H        3.920194   -0.655528    0.496529
C        2.619005    0.955656    0.395240
H        3.337300    1.710516    0.706979
O        1.326262    1.452778    0.189759
C        1.331981    2.680834   -0.543713
H        1.648871    2.516438   -1.580421
H        0.318527    3.083145   -0.519720
H        2.010927    3.399736   -0.067127
S        1.806089   -1.621232   -0.233056
Pd      -0.234613   -0.452867   -0.021915
C       -2.230508    0.818695    0.147064
C       -2.106841    1.488376   -1.218265
H       -3.289898    0.628547    0.312235
H       -1.076504    1.692119   -1.521101
H       -2.646385    2.449346   -1.206570
H       -2.560398    0.869298   -2.000079
C       -1.742030    1.600121    1.366363
H       -0.683243    1.867335    1.333181
H       -2.324390    2.532474    1.448357
H       -1.911915    1.030717    2.286883
C       -1.282784   -2.207697   -0.024866
C       -2.395977   -1.321253    0.153463
H       -0.936389   -2.791385    0.825436
H       -1.149196   -2.689818   -0.991881
H       -2.861288   -1.296158    1.135386
H       -3.092375   -1.228617   -0.675637

31
Pd-K-c_061, G=-954.047493 a.u., freq(imag)=i254.76
C       -2.829364    0.444799   -0.489635
H       -3.873256    0.362788   -0.772916
C       -2.283422    1.653739   -0.319862
H       -2.884769    2.552886   -0.440759
O       -0.975304    1.862293   -0.013875
C       -0.649914    3.229990    0.324965
H       -1.157697    3.520304    1.249414
H        0.428452    3.267172    0.468151
H       -0.934940    3.897774   -0.493637
S       -1.931362   -1.084811   -0.384366
C       -2.524390   -1.748612    1.229538
H       -3.602135   -1.912109    1.159364
H       -2.023331   -2.707076    1.384186
H       -2.291485   -1.060153    2.042342
Pd       0.354108   -0.417118   -0.094363
C        2.539470    0.434094    0.136065
C        2.231827    0.997808    1.519454
H        3.573722    0.100259    0.141324
H        1.201921    1.346671    1.651053
H        2.890907    1.862324    1.690464
H        2.445309    0.266967    2.305106
C        2.356933    1.341917   -1.076080
H        1.341246    1.729062   -1.208067
H        3.021860    2.210184   -0.953293
H        2.650907    0.836802   -2.000885
C        1.120575   -2.305564   -0.285555
C        2.389686   -1.654285   -0.146289
H        0.826602   -2.668596   -1.269604
H        0.751907   -2.899405    0.550511
H        3.010354   -1.593928   -1.035775
H        2.931259   -1.829180    0.778974

27
Pd-K-c_062, G=-1180.307317 a.u., freq(imag)=i276.14
C        2.915386   -0.962355   -0.000009
H        3.884503   -1.462753   -0.000014
C        2.902812    0.464833    0.000008
H        3.856185    0.988462    0.000014
S        1.584460   -1.962250   -0.000023
P        1.411833    1.268826    0.000020
C        1.758390    3.077279    0.000040
H        2.831130    3.286053    0.000033
H        1.298720    3.535287   -0.883722
H        1.298738    3.535263    0.883825
Pd      -0.330360   -0.460081   -0.000005
C       -2.435659    0.887013    0.000007
C       -2.107781    1.596360   -1.308358
H       -3.508076    0.710198    0.000006
H       -1.085230    1.976158   -1.360465
H       -2.788577    2.455233   -1.408028
H       -2.277058    0.954430   -2.178589
C       -2.107780    1.596339    1.308383
H       -1.085233    1.976147    1.360489
H       -2.788585    2.455204    1.408074
H       -2.277045    0.954393    2.178604
C       -1.547773   -2.136234   -0.000026
C       -2.644302   -1.217971   -0.000014
H       -1.321292   -2.676945    0.918738
H       -1.321295   -2.676922   -0.918805
H       -3.224473   -1.157244    0.916107
H       -3.224477   -1.157224   -0.916131

31
Pd-K-c_063, G=-1282.200010 a.u., freq(imag)=i297.07
C       -2.890269   -1.279554   -0.000166
H       -3.759803   -1.926986   -0.000255
C       -2.904303    0.048772   -0.000131
H       -3.887196    0.520994   -0.000199
P       -1.419625    1.120130    0.000033
C       -1.758097    2.226362    1.444880
H       -1.011688    3.026630    1.475049
H       -2.751519    2.681131    1.373062
H       -1.691180    1.654908    2.374935
C       -1.757971    2.226643   -1.444627
H       -1.011547    3.026905   -1.474580
H       -1.690989    1.655369   -2.374789
H       -2.751392    2.681412   -1.372799
Cl      -1.402475   -2.239012   -0.000064
Pd       0.489761   -0.503075    0.000032
C        2.582836    0.968844   -0.000077
C        2.193345    1.645722    1.306895
H        3.668100    0.891600   -0.000056
H        1.134596    1.898816    1.372132
H        2.770459    2.579514    1.384448
H        2.455314    1.036095    2.177175
C        2.193360    1.645439   -1.307202
H        1.134596    1.898451   -1.372541
H        2.770414    2.579255   -1.384913
H        2.455412    1.035655   -2.177346
C        1.856274   -2.039160    0.000148
C        2.896926   -1.055728    0.000134
H        1.670410   -2.594640   -0.920097
H        1.670327   -2.594524    0.920446
H        3.480302   -0.986024   -0.914077
H        3.480216   -0.985883    0.914389

31
Pd-K-c_064, G=-1220.434266 a.u., freq(imag)=i318.34
C       -2.677209   -1.402213   -0.245029
H       -3.538409   -2.061483   -0.364944
C       -2.863988   -0.064592   -0.224417
H       -3.862853    0.359661   -0.318451
P       -1.440671    1.008098    0.027264
C       -1.843391    1.897487    1.609456
H       -1.113941    2.687488    1.815294
H       -2.842449    2.345351    1.560757
H       -1.818417    1.178483    2.433260
C       -1.671359    2.370354   -1.213635
H       -0.929968    3.161558   -1.059554
H       -1.546581    1.967613   -2.223143
H       -2.672457    2.809054   -1.131223
S       -1.164504   -2.262480   -0.090366
Pd       0.451875   -0.515622    0.040414
C        2.396304    1.073039   -0.071547
C        1.947839    1.987109    1.067659
H        3.481709    1.025656    0.007935
H        0.921088    2.335450    0.948002
H        2.602019    2.873422    1.106514
H        2.018440    1.491320    2.042294
C        2.094623    1.558627   -1.486731
H        1.036386    1.769999   -1.650076
H        2.660476    2.483414   -1.687105
H        2.404454    0.822550   -2.237204
C        1.867422   -2.041127    0.200166
C        2.820310   -0.973745    0.199233
H        1.792296   -2.668545   -0.685538
H        1.653357   -2.547835    1.139308
H        3.469243   -0.910261   -0.670216
H        3.318204   -0.755727    1.140995

35
Pd-K-c_065, G=-1260.093873 a.u., freq(imag)=i293.37
C        2.953738    0.027179    0.041192
H        4.008065   -0.228601    0.128252
C        2.502862    1.279116    0.156149
H        3.221687    2.077589    0.341734
P        0.730413    1.702617   -0.000478
C        0.718034    2.775421   -1.510641
H       -0.273886    3.218088   -1.644059
H        1.452388    3.583340   -1.427975
H        0.947522    2.171358   -2.392854
C        0.496963    2.927929    1.366007
H       -0.505156    3.363528    1.303620
H        0.599807    2.433218    2.336140
H        1.231942    3.737057    1.297945
S        1.907066   -1.352461   -0.405050
C        2.321122   -2.531673    0.942849
H        1.785588   -3.459000    0.730535
H        3.395969   -2.727191    0.914361
H        2.026277   -2.134136    1.914700
Pd      -0.357211   -0.527446   -0.134400
C       -2.780201    0.117948    0.214269
C       -2.801886    1.187878   -0.870911
H       -3.756007   -0.360315    0.182581
H       -1.974617    1.894269   -0.797230
H       -3.739712    1.755318   -0.775184
H       -2.792080    0.756434   -1.877028
C       -2.558832    0.563843    1.653704
H       -1.650445    1.150612    1.797235
H       -3.414346    1.187566    1.955053
H       -2.527707   -0.287044    2.341930
C       -1.081071   -2.454426   -0.413442
C       -2.384393   -1.883984   -0.263670
H       -0.710198   -3.083545    0.395054
H       -0.760050   -2.752295   -1.411372
H       -2.930927   -2.180655    0.626563
H       -2.989692   -1.808340   -1.162686

23
Pd-K-c_066, G=-1259.478572 a.u., freq(imag)=i319.27
C       -2.623145    1.405388   -0.000097
H       -3.338534    2.228567   -0.000128
C       -3.172445    0.185413   -0.000105
H       -4.222003   -0.072802   -0.000138
S       -0.945684    1.869022   -0.000045
Cl      -2.143957   -1.277790   -0.000058
Pd       0.143319   -0.355149    0.000008
C        2.505802    0.500274    0.000076
C        2.321481    1.275296    1.305023
H        3.541144    0.160294    0.000115
H        1.365851    1.796636    1.373959
H        3.127493    2.022366    1.375004
H        2.414980    0.617659    2.176464
C        2.321569    1.275273   -1.304896
H        1.365943    1.796612   -1.373905
H        3.127585    2.022341   -1.374837
H        2.415126    0.617621   -2.176319
C        1.026925   -2.206652    0.000049
C        2.284636   -1.502903    0.000084
H        0.726211   -2.714962   -0.916764
H        0.726153   -2.714951    0.916849
H        2.873353   -1.598489   -0.909516
H        2.873295   -1.598476    0.909724

27
Pd-K-c_067, G=-1237.370549 a.u., freq(imag)=i312.52
C       -2.863149    0.848358   -0.316321
C       -2.135472    1.964229   -0.099456
S       -2.085217   -0.746073   -0.435916
S       -0.421053    2.087822    0.148589
C       -2.627606   -1.536738    1.137949
H       -3.715978   -1.637409    1.120315
H       -2.171909   -2.528860    1.189287
H       -2.316042   -0.929906    1.989068
H       -3.933522    0.859944   -0.500023
H       -2.675987    2.911564   -0.080242
Pd       0.221347   -0.281428   -0.112870
C        2.669993    0.163560    0.150977
C        2.541002    0.782269    1.542397
H        3.611391   -0.384455    0.155501
H        1.705991    1.477850    1.636160
H        3.470465    1.329097    1.767995
H        2.427823    0.010215    2.312358
C        2.750613    1.123545   -1.035207
H        1.926875    1.837545   -1.076324
H        3.693285    1.689029   -0.961538
H        2.775774    0.579477   -1.986463
C        0.746207   -2.271976   -0.329582
C        2.093641   -1.797832   -0.160877
H        0.440054   -2.599765   -1.322472
H        0.306001   -2.844852    0.487312
H        2.731269   -1.849691   -1.039997
H        2.591487   -2.094542    0.759067

27
Pd-K-c_068, G=-1299.135715 a.u., freq(imag)=i280.96
C        2.928291    0.552650    0.224092
H        3.829317    1.158143    0.293673
C        3.070205   -0.759333    0.058537
H        4.024287   -1.268723   -0.004689
S        1.400397    1.419433    0.459047
C        1.600150    2.773382   -0.769308
H        0.753221    3.449031   -0.632498
H        2.522613    3.316558   -0.551589
H        1.613947    2.381534   -1.787268
Cl       1.724328   -1.884920   -0.080288
Pd      -0.381606   -0.460542   -0.015639
C       -2.527153    0.807670    0.078279
C       -2.154493    1.633655   -1.146239
H       -3.604418    0.661078    0.043314
H       -1.098705    1.907205   -1.197279
H       -2.737690    2.565905   -1.108503
H       -2.422215    1.124229   -2.076780
C       -2.205014    1.368084    1.458773
H       -1.164902    1.670634    1.594262
H       -2.831116    2.260837    1.605467
H       -2.463800    0.662945    2.254475
C       -1.570362   -2.103122   -0.228516
C       -2.699034   -1.222099   -0.145307
H       -1.351224   -2.742971    0.627467
H       -1.319579   -2.531822   -1.199803
H       -3.298531   -1.302503    0.757504
H       -3.272787   -1.099775   -1.060079

29
Pd-K-c_069, G=-1114.500781 a.u., freq(imag)=i268.98
C        2.292565   -0.684705   -0.000059
C        2.331025    0.704402    0.000027
C        3.561908    1.357764    0.000079
C        4.733922    0.599503    0.000043
C        4.677292   -0.796254   -0.000044
C        3.444849   -1.452488   -0.000096
H        3.596104    2.441931    0.000146
H        5.693078    1.106629    0.000083
H        5.591401   -1.380633   -0.000072
H        3.367214   -2.534550   -0.000164
F        1.077459   -1.337184   -0.000112
Cl       0.838311    1.644897    0.000071
Pd      -1.052683   -0.379663   -0.000025
C       -3.264222    0.708203    0.000076
C       -2.908083    1.415896   -1.305151
H       -4.342451    0.557185    0.000086
H       -1.854304    1.698018   -1.397418
H       -3.491662    2.346802   -1.344136
H       -3.185465    0.821247   -2.180326
C       -2.908038    1.415730    1.305382
H       -1.854256    1.697840    1.397649
H       -3.491616    2.346630    1.344506
H       -3.185389    0.820968    2.180491
C       -2.120709   -2.082570   -0.000120
C       -3.317324   -1.273978   -0.000050
H       -1.846163   -2.604007    0.919110
H       -1.846190   -2.603887   -0.919426
H       -3.907201   -1.323691    0.912353
H       -3.907228   -1.323572   -0.912443

31
Pd-K-c_070, G=-1091.194002 a.u., freq(imag)=i251.87
C        4.560162   -0.913472   -0.000088
C        5.057918    0.412373    0.000145
C        4.324448    1.577679    0.000330
C        3.260864   -1.374996   -0.000188
C        2.917823    1.713268    0.000328
C        2.005223   -0.686177   -0.000092
C        1.944015    0.745069    0.000148
H        5.318889   -1.692129   -0.000207
H        6.139647    0.514696    0.000181
H        4.879074    2.511638    0.000497
H        3.153404   -2.456669   -0.000373
H        2.528651    2.728278    0.000492
F        0.684960    1.263793    0.000213
S        0.609600   -1.678262   -0.000284
Pd      -1.343619   -0.343484   -0.000075
C       -3.101247    1.223802    0.000161
C       -2.587192    1.836909   -1.298702
H       -4.185981    1.292995    0.000180
H       -1.493830    1.864416   -1.380287
H       -2.929790    2.881682   -1.338249
H       -2.988256    1.325949   -2.178743
C       -2.587175    1.836520    1.299202
H       -1.493812    1.864000    1.380784
H       -2.929769    2.881282    1.339063
H       -2.988232    1.325300    2.179095
C       -2.709996   -1.856924   -0.000318
C       -3.669675   -0.783776   -0.000145
H       -2.565948   -2.426122    0.917167
H       -2.565951   -2.425828   -0.917986
H       -4.240441   -0.646546    0.914350
H       -4.240449   -0.646258   -0.914591

29
Pd-K-c_071, G=-1052.717437 a.u., freq(imag)=i317.84
C       -2.261122   -0.658328   -0.000060
C       -2.120474    0.731016   -0.000070
C       -3.339545    1.443863   -0.000093
C       -4.571576    0.794254   -0.000104
C       -4.645504   -0.602483   -0.000094
C       -3.462806   -1.344211   -0.000072
H       -3.293308    2.528831   -0.000101
H       -5.484043    1.384635   -0.000121
H       -5.604888   -1.110621   -0.000102
H       -3.461732   -2.429779   -0.000062
F       -1.104686   -1.447619   -0.000037
S       -0.564244    1.565966   -0.000063
Pd       0.917233   -0.409391    0.000008
C        3.165211    0.717753    0.000127
C        2.854826    1.456906    1.303275
H        4.242837    0.550439    0.000180
H        1.826840    1.817871    1.366419
H        3.529517    2.324155    1.370250
H        3.051060    0.826583    2.177638
C        2.854959    1.456929   -1.303041
H        1.826979    1.817894   -1.366283
H        3.529654    2.324181   -1.369930
H        3.051283    0.826624   -2.177395
C        2.040673   -2.103866    0.000043
C        3.209864   -1.254700    0.000112
H        1.799813   -2.644914   -0.917042
H        1.799721   -2.644937    0.917090
H        3.808339   -1.294332   -0.907919
H        3.808243   -1.294347    0.908206

33
Pd-K-c_072, G=-1092.386635 a.u., freq(imag)=i281.99
C       -2.222349   -0.789071   -0.203306
C       -2.176667    0.555819    0.162701
C       -3.335061    1.121762    0.712430
C       -4.488641    0.352059    0.867667
C       -4.496102   -0.990441    0.481188
C       -3.349835   -1.578352   -0.060588
H       -3.321193    2.163334    1.018329
H       -5.379903    0.800676    1.294088
H       -5.393018   -1.589156    0.603917
H       -3.325828   -2.619091   -0.365628
F       -1.090366   -1.375455   -0.731784
S       -0.686461    1.534669   -0.034477
C       -0.869371    2.138494   -1.766382
H       -1.761057    2.764760   -1.831577
H        0.014997    2.742283   -1.985180
H       -0.934180    1.304683   -2.467035
Pd       1.025734   -0.416208   -0.148150
C        3.246069    0.491577    0.640604
C        2.621769    0.879461    1.976898
H        4.287071    0.237589    0.833828
H        1.607128    1.276297    1.895094
H        3.248273    1.670114    2.415114
H        2.616733    0.044693    2.684194
C        3.240996    1.539126   -0.467454
H        2.255261    1.967541   -0.664589
H        3.896990    2.361839   -0.147951
H        3.647297    1.148045   -1.405065
C        2.072486   -2.128077   -0.348893
C        3.243597   -1.432345    0.120189
H        2.007923   -2.382289   -1.409131
H        1.590177   -2.842977    0.321022
H        4.026087   -1.289364   -0.621468
H        3.608812   -1.749072    1.094296

35
Pd-K-c_073, G=-1147.952550 a.u., freq(imag)=i293.81
C        4.840511    0.338656    0.660426
C        4.344277   -0.917462    0.853994
C        3.104443   -1.443300    0.372004
C        4.216744    1.392549   -0.078632
C        2.027919   -0.780856   -0.134216
C        2.924632    1.518861   -0.494795
C        1.763647    0.655215   -0.269083
H        5.838609    0.544877    1.037251
H        4.975054   -1.634123    1.372639
H        3.007100   -2.523618    0.439348
H        4.869708    2.224727   -0.332940
H        2.703892    2.417397   -1.061773
N        0.535558    1.102465   -0.291911
C        0.349585    2.546002   -0.455591
H        0.543737    2.856202   -1.491898
H       -0.679947    2.809314   -0.223443
H        1.003215    3.126484    0.206841
Cl       0.701300   -1.835535   -0.684092
Pd      -1.244185   -0.411674   -0.086083
C       -3.156528    0.994016    0.464780
C       -3.137715    1.698586   -0.889654
H       -4.202625    0.930304    0.756988
H       -2.151312    1.797941   -1.345870
H       -3.547486    2.710660   -0.754214
H       -3.785490    1.182015   -1.604801
C       -2.434178    1.614472    1.659402
H       -1.358271    1.742942    1.534588
H       -2.873735    2.606910    1.840270
H       -2.599718    1.020683    2.563853
C       -2.525711   -1.985136    0.101453
C       -3.533292   -1.031378    0.452770
H       -2.112940   -2.614667    0.890645
H       -2.587698   -2.461465   -0.878027
H       -3.850329   -1.021050    1.492116
H       -4.336254   -0.893032   -0.265962

35
Pd-K-c_074, G=-787.594752 a.u., freq(imag)=i295.29
C       -5.031829    0.050235   -0.000083
C       -4.514477   -1.213079   -0.000022
C       -3.137241   -1.582775    0.000021
C       -4.301057    1.277457   -0.000118
C       -2.028226   -0.800169    0.000006
C       -2.956019    1.526539   -0.000106
C       -1.801605    0.639181   -0.000057
H       -6.114050    0.144387   -0.000107
H       -5.214145   -2.043816   -0.000001
H       -2.924976   -2.648882    0.000073
H       -4.923123    2.169778   -0.000161
H       -2.701771    2.578868   -0.000141
N       -0.559755    1.072410   -0.000062
C       -0.336451    2.518062   -0.000126
H       -0.762770    3.000046    0.890167
H        0.733416    2.719384   -0.000130
H       -0.762762    2.999966   -0.890466
F       -0.860759   -1.532117    0.000062
Pd       1.170342   -0.450377    0.000041
C        3.342713    0.727833    0.000004
C        3.006587    1.427366    1.315141
H        4.422005    0.584083    0.000021
H        1.948861    1.661500    1.451048
H        3.564382    2.374938    1.343722
H        3.335256    0.833497    2.173548
C        3.006613    1.427210   -1.315223
H        1.948891    1.661331   -1.451179
H        3.564411    2.374778   -1.343904
H        3.335299    0.833240   -2.173553
C        2.305656   -2.116837    0.000169
C        3.470589   -1.275822    0.000127
H        2.052689   -2.649710   -0.918773
H        2.052662   -2.649589    0.919174
H        4.061797   -1.287794   -0.912249
H        4.061773   -1.287679    0.912520

43
Pd-K-c_075, G=-822.265797 a.u., freq(imag)=i284.40
C        3.907079   -0.638801   -1.299189
C        2.744558   -1.224071   -0.697797
C        1.758781   -0.648391    0.052892
C        4.499207    0.554081   -1.003570
C        1.626287    0.796555    0.324578
C        4.050204    1.499160   -0.028369
C        2.827135    1.592485    0.564765
H        4.418681   -1.279350   -2.013105
H        2.650129   -2.283824   -0.902132
H        5.437454    0.784156   -1.501070
H        4.772937    2.262510    0.252233
C        0.267829    2.696366    0.773869
H        0.913741    3.330751    0.154595
H       -0.764256    3.000478    0.609272
H        0.506046    2.891153    1.829063
H        2.698023    2.407665    1.270840
C        0.650946   -2.862527    0.190786
H        0.575147   -2.935749   -0.894810
H        1.549507   -3.388873    0.537277
H       -0.219711   -3.340211    0.639501
C        0.703574   -1.400373    2.110250
H        0.670627   -0.369715    2.458276
H       -0.167915   -1.932317    2.495126
H        1.618544   -1.885914    2.472439
N        0.418688    1.277656    0.450864
N        0.665615   -1.440843    0.609492
Pd      -1.154749   -0.322098    0.000731
C       -3.041186    1.089906   -0.542177
C       -2.276289    1.881302   -1.602773
H       -4.056515    1.009068   -0.924398
H       -1.226916    2.064398   -1.371889
H       -2.772550    2.855770   -1.726225
H       -2.323252    1.373897   -2.571997
C       -3.175192    1.650186    0.872695
H       -2.235506    1.750337    1.418110
H       -3.635350    2.647739    0.810125
H       -3.843842    1.025610    1.474120
C       -2.342582   -1.918201   -0.459233
C       -3.349550   -0.956481   -0.785602
H       -2.482735   -2.510354    0.446301
H       -1.865819   -2.453036   -1.280873
H       -4.210391   -0.906638   -0.124833
H       -3.582560   -0.825911   -1.838816

33
Pd-K-c_076, G=-724.310558 a.u., freq(imag)=i284.20
C        4.437788   -0.803094   -0.000043
C        3.297741   -1.539254   -0.000061
C        2.015636   -0.869925   -0.000036
C        1.982868    0.643618    0.000009
C        3.255579    1.350844    0.000026
C        4.416369    0.652130    0.000000
H        5.403289   -1.300648   -0.000062
H        3.298319   -2.623858   -0.000093
H        3.266018    2.434239    0.000058
H        5.365983    1.178400    0.000013
O        0.949256   -1.516526   -0.000053
N        0.799417    1.175718    0.000031
C        0.675459    2.632739    0.000076
H       -0.377597    2.908623    0.000085
H        1.147914    3.066726    0.889706
H        1.147914    3.066781   -0.889528
Pd      -0.900233   -0.465364   -0.000012
C       -2.978292    0.751559    0.000041
C       -2.641645    1.456736   -1.314765
H       -4.058654    0.623044    0.000047
H       -1.581154    1.679670   -1.456221
H       -3.187184    2.411373   -1.340806
H       -2.977506    0.869151   -2.174820
C       -2.641623    1.456654    1.314886
H       -1.581129    1.679576    1.456339
H       -3.187157    2.411292    1.340993
H       -2.977474    0.869019    2.174909
C       -2.033459   -2.139223   -0.000059
C       -3.181756   -1.275869   -0.000021
H       -1.782876   -2.673101    0.917387
H       -1.782892   -2.673040   -0.917545
H       -3.771525   -1.259927    0.912863
H       -3.771541   -1.259866   -0.912893

35
Pd-K-c_077, G=-763.208106 a.u., freq(imag)=i317.60
C        4.334675   -1.237749   -0.000039
C        2.987641   -1.597967   -0.000036
C        1.800477   -0.834206   -0.000021
C        4.911019    0.025491   -0.000028
C        1.703788    0.649026   -0.000001
C        4.213528    1.239913   -0.000012
C        2.852793    1.503886   -0.000000
H        5.027777   -2.077946   -0.000052
H        2.776350   -2.664588   -0.000047
H        5.996515    0.080132   -0.000034
H        4.838939    2.132203   -0.000006
O        0.700964   -1.507170   -0.000024
N        0.458806    1.122125    0.000014
H        2.622581    2.562544    0.000012
C        0.277908    2.563237    0.000034
H        0.721791    3.041241    0.887852
H        0.721772    3.041263   -0.887781
H       -0.785529    2.802169    0.000049
Pd      -1.076073   -0.478277   -0.000001
C       -3.168054    0.728055    0.000030
C       -2.882859    1.458332   -1.316656
H       -4.246807    0.572279    0.000036
H       -1.833346    1.705554   -1.478012
H       -3.463068    2.394339   -1.342012
H       -3.211615    0.850982   -2.167672
C       -2.882840    1.458293    1.316734
H       -1.833324    1.705503    1.478087
H       -3.463041    2.394305    1.342121
H       -3.211594    0.850923    2.167735
C       -2.189686   -2.179305   -0.000021
C       -3.329667   -1.306379    0.000001
H       -1.949317   -2.719197    0.915754
H       -1.949331   -2.719167   -0.915816
H       -3.925545   -1.286543    0.909950
H       -3.925559   -1.286515   -0.909938

39
Pd-K-c_078, G=-802.851087 a.u., freq(imag)=i293.82
C       -4.252956   -0.829991    0.812140
C       -2.980516   -1.333480    0.408304
C       -1.890528   -0.675833   -0.091682
C       -4.781860    0.409711    0.588126
C       -1.683907    0.774212   -0.242001
C       -4.147059    1.480865   -0.104815
C       -2.839153    1.628257   -0.472960
H       -4.889614   -1.557131    1.309208
H       -2.868038   -2.403283    0.547748
H       -5.803027    0.584269    0.914999
H       -4.796046    2.315572   -0.361297
O       -0.772551   -1.385008   -0.486772
N       -0.452201    1.221095   -0.270028
H       -2.610026    2.548014   -1.000316
C       -0.249536    2.658033   -0.449999
H        0.790211    2.907736   -0.246188
H       -0.467669    2.968694   -1.481518
H       -0.877255    3.250759    0.227097
C       -0.874374   -2.803257   -0.734809
H       -1.764650   -3.004765   -1.335564
H        0.020160   -3.068480   -1.295054
H       -0.908185   -3.360859    0.205760
Pd       1.168211   -0.366653   -0.062883
C        3.204084    0.911570    0.389788
C        2.568935    1.608522    1.593251
H        4.255956    0.797224    0.645522
H        1.502757    1.815724    1.495492
H        3.087850    2.567345    1.740162
H        2.716284    1.020976    2.505067
C        3.179891    1.594676   -0.976831
H        2.183635    1.767880   -1.386365
H        3.677472    2.570861   -0.879806
H        3.748306    1.015388   -1.711416
C        2.355028   -1.999053    0.123575
C        3.437943   -1.105079    0.418613
H        2.367892   -2.506277   -0.843170
H        1.944834   -2.592480    0.942776
H        4.227695   -1.051448   -0.326133
H        3.793588   -1.102226    1.445780

43
Pd-K-c_079, G=-1108.913466 a.u., freq(imag)=i255.13
C       -4.073720    0.310191   -1.366846
C       -2.928837    0.987260   -0.829547
C       -1.897850    0.502560   -0.074850
C       -4.577975   -0.894792   -0.973314
C       -1.667391   -0.898293    0.314872
C       -4.058656   -1.739810    0.061806
C       -2.826857   -1.732144    0.642351
H       -4.640442    0.869907   -2.106761
H       -2.886834    2.042032   -1.089961
H       -5.511067   -1.217983   -1.427593
H       -4.741900   -2.509468    0.415309
C       -0.233635   -2.676146    0.962863
H       -0.854401   -3.396913    0.416904
H        0.806593   -2.962527    0.830078
H       -0.467154   -2.762633    2.033439
H       -2.660633   -2.471591    1.419960
C       -0.772448    3.242947   -0.261661
H       -0.716321    3.193505   -1.352759
H       -1.731169    3.679506    0.037047
H        0.027484    3.901581    0.091397
C       -0.816646    1.840692    2.277294
H       -0.771338    0.880786    2.797916
H       -0.032042    2.487563    2.681994
H       -1.792657    2.305160    2.450937
N       -0.434132   -1.305015    0.487603
P       -0.513240    1.579172    0.474773
Pd       1.306506    0.249687   -0.039913
C        3.041743   -1.323906   -0.514524
C        2.223729   -2.145521   -1.507268
H        4.038208   -1.250612   -0.942385
H        1.176566   -2.285348   -1.238673
H        2.685979   -3.141152   -1.599006
H        2.254944   -1.687900   -2.501883
C        3.217621   -1.804665    0.922312
H        2.310040   -1.784773    1.529967
H        3.587164   -2.841911    0.911523
H        3.970701   -1.201274    1.439937
C        2.541476    1.848935   -0.536497
C        3.466935    0.815445   -0.851281
H        2.717803    2.443930    0.358385
H        2.070993    2.387413   -1.357330
H        4.319098    0.685158   -0.192270
H        3.653692    0.602939   -1.899254

33
Pd-K-c_080, G=-1047.283630 a.u., freq(imag)=i265.73
C       -2.157279   -0.778987   -0.000000
C       -1.964568    0.703598   -0.000054
C       -3.168149    1.529649   -0.000104
C       -4.401083    0.965125   -0.000100
C       -4.568079   -0.468670   -0.000047
C       -3.489937   -1.303952    0.000000
H       -3.070104    2.607289   -0.000144
H       -5.285805    1.594401   -0.000138
H       -5.572610   -0.880770   -0.000046
H       -3.616561   -2.381425    0.000040
N       -0.746862    1.175654   -0.000052
C       -0.577078    2.629641   -0.000102
H       -1.033731    3.080616    0.889514
H        0.480859    2.876246   -0.000089
H       -1.033695    3.080550   -0.889770
S       -0.863548   -1.837787    0.000059
Pd       1.024449   -0.432091    0.000031
C        2.929714    0.997792    0.000002
C        2.567821    1.660686    1.326844
H        4.011414    0.892838    0.000017
H        1.498218    1.760629    1.523384
H        3.005037    2.670916    1.341541
H        3.006624    1.109160    2.164251
C        2.567850    1.660592   -1.326895
H        1.498251    1.760521   -1.523466
H        3.005065    2.670821   -1.341654
H        3.006672    1.109006   -2.164253
C        2.274957   -2.077206    0.000106
C        3.332766   -1.124203    0.000084
H        2.067891   -2.625226   -0.918561
H        2.067868   -2.625159    0.918808
H        3.901573   -1.006833   -0.917247
H        3.901551   -1.006767    0.917421

35
Pd-K-c_081, G=-1086.185959 a.u., freq(imag)=i304.28
C       -4.948128    0.359121    0.232848
C       -4.478530   -0.918491    0.454319
C       -3.175690   -1.423542    0.282258
C       -4.172973    1.443807   -0.223909
C       -1.959720   -0.810893   -0.021080
C       -2.810151    1.554116   -0.385483
C       -1.718917    0.642568   -0.110526
H       -6.011277    0.537740    0.372473
H       -5.214561   -1.659193    0.762147
H       -3.094580   -2.499412    0.420312
H       -4.733942    2.341287   -0.481840
H       -2.495910    2.513496   -0.780121
N       -0.470781    1.078826   -0.021475
C       -0.275448    2.524325   -0.047408
H       -0.961173    3.044607    0.635823
H        0.739335    2.765296    0.259177
H       -0.421069    2.947730   -1.053999
S       -0.615483   -1.883880   -0.269399
Pd       1.200609   -0.434971   -0.053642
C        3.119635    1.006262    0.212297
C        2.690545    1.587225    1.561688
H        4.199803    0.889293    0.292851
H        1.613332    1.684208    1.699928
H        3.145111    2.582657    1.696300
H        3.061696    0.952203    2.374536
C        2.912154    1.815162   -1.069776
H        1.871899    1.967627   -1.354872
H        3.383797    2.805921   -0.960649
H        3.407356    1.314510   -1.909971
C        2.460455   -2.077697   -0.100392
C        3.483069   -1.096302    0.058124
H        2.342601   -2.553095   -1.072733
H        2.209557   -2.709758    0.749409
H        4.125305   -0.902228   -0.796749
H        3.990106   -1.057920    1.018476

39
Pd-K-c_082, G=-1125.846315 a.u., freq(imag)=i281.30
C       -4.638516    0.571444   -0.961496
C       -4.100111   -0.623074   -1.340000
C       -2.920400   -1.244442   -0.814059
C       -4.127903    1.459030    0.042016
C       -1.901853   -0.704236   -0.081219
C       -2.889518    1.504911    0.606882
C       -1.701699    0.700075    0.307972
H       -5.590197    0.852880   -1.404703
H       -4.656422   -1.218895   -2.058778
H       -2.819046   -2.300362   -1.055286
H       -4.827699    2.219307    0.382794
H       -2.740289    2.276078    1.356513
N       -0.485322    1.144180    0.488050
C       -0.326063    2.531257    0.930810
H       -0.595104    2.642730    1.990667
H        0.713986    2.831373    0.825065
H       -0.940192    3.227156    0.346149
S       -0.573435   -1.843164    0.362116
C       -0.725677   -1.884684    2.195479
H        0.092217   -2.509880    2.560720
H       -0.639530   -0.880599    2.612122
H       -1.682828   -2.339893    2.458509
Pd       1.246508   -0.360089   -0.057245
C        3.045388    1.186387   -0.462203
C        3.152113    1.623951    0.996513
H        4.062540    1.165323   -0.846001
H        2.212091    1.613567    1.551807
H        3.546419    2.651121    1.026589
H        3.863045    0.991217    1.537739
C        2.249000    2.025977   -1.458806
H        1.188957    2.133528   -1.228291
H        2.692855    3.032852   -1.491629
H        2.331750    1.607522   -2.467257
C        2.496724   -1.890432   -0.631643
C        3.450415   -0.857584   -0.878803
H        2.023754   -2.375278   -1.485030
H        2.653513   -2.540016    0.229328
H        3.666749   -0.618596   -1.916023
H        4.304879   -0.807170   -0.210596

33
Pd-K-c_083, G=-1109.477605 a.u., freq(imag)=i328.47
C        2.270860   -0.671875   -0.000025
C        1.884335    0.696086    0.000087
C        3.019088    1.574376    0.000198
C        4.330035    1.114268    0.000192
C        4.632521   -0.250189    0.000078
C        3.568747   -1.153944   -0.000033
H        2.850155    2.643633    0.000291
H        5.136234    1.844666    0.000281
H        5.657536   -0.606176    0.000074
H        3.744262   -2.225790   -0.000125
N        0.587601    1.105494    0.000086
C        0.417944    2.546549    0.000194
H        0.866091    3.029430   -0.886301
H       -0.639616    2.808012    0.000174
H        0.866022    3.029291    0.886800
Cl       0.960900   -1.902437   -0.000175
Pd      -0.980199   -0.436626   -0.000056
C       -2.981486    0.948600    0.000047
C       -2.642637    1.630612   -1.328152
H       -4.068148    0.867789    0.000040
H       -1.577954    1.755966   -1.518440
H       -3.117502    2.624298   -1.345555
H       -3.065096    1.057479   -2.161418
C       -2.642642    1.630412    1.328349
H       -1.577960    1.755743    1.518658
H       -3.117513    2.624092    1.345902
H       -3.065100    1.057149    2.161527
C       -2.258550   -2.045346   -0.000197
C       -3.314468   -1.079542   -0.000115
H       -2.074753   -2.605059    0.917256
H       -2.074752   -2.604904   -0.917744
H       -3.901877   -1.004016    0.911582
H       -3.901875   -1.003863   -0.911801

41
Pd-K-c_084, G=-783.785753 a.u., freq(imag)=i284.42
C        2.933102   -1.492742   -0.413890
C        1.857132   -0.745520    0.047811
C        1.913483    0.681013    0.086326
C        3.108717    1.284471   -0.373615
C        4.178155    0.519342   -0.842027
C        4.102710   -0.869243   -0.873992
H        2.879963   -2.576518   -0.429181
H        3.191218    2.365243   -0.381982
H        5.073334    1.024776   -1.197953
H        4.927471   -1.468283   -1.248356
C        0.970005    2.796373    0.718459
H        0.123007    3.203380    1.277014
H        1.881747    3.058763    1.277593
H        1.021888    3.329725   -0.250145
C        0.425956   -2.733496    0.098378
H       -0.565793   -3.081037    0.396963
H        0.506142   -2.770601   -0.990091
H        1.165220   -3.428298    0.525063
N        0.835710    1.359486    0.604611
N        0.628485   -1.356252    0.570943
C        0.681899   -1.361919    2.057780
H       -0.260671   -1.749593    2.458305
H        1.508256   -1.996931    2.411296
H        0.824532   -0.338690    2.405362
Pd      -0.950740    0.446101    0.053448
C       -2.926477   -0.787517   -0.537811
C       -3.025378   -1.546533    0.782958
H       -3.953937   -0.555116   -0.814693
H       -2.064112   -1.875784    1.179735
H       -3.652708   -2.442386    0.644306
H       -3.506070   -0.930473    1.551448
C       -2.324595   -1.512255   -1.737923
H       -1.282094   -1.800337   -1.604211
H       -2.902060   -2.428777   -1.941849
H       -2.381589   -0.886838   -2.635971
C       -1.939205    2.207445   -0.288333
C       -3.033322    1.349676   -0.609713
H       -1.419020    2.721217   -1.095407
H       -1.974058    2.755604    0.651624
H       -3.325495    1.274070   -1.653811
H       -3.863572    1.319034    0.091021

35
Pd-K-c_085, G=-763.208106 a.u., freq(imag)=i317.60
C        4.334675   -1.237749   -0.000039
C        2.987641   -1.597967   -0.000036
C        1.800477   -0.834206   -0.000021
C        4.911019    0.025491   -0.000029
C        1.703788    0.649026   -0.000001
C        4.213528    1.239913   -0.000012
C        2.852793    1.503886   -0.000000
H        5.027777   -2.077946   -0.000052
H        2.776350   -2.664588   -0.000047
H        5.996515    0.080132   -0.000034
H        4.838939    2.132203   -0.000006
O        0.700964   -1.507170   -0.000024
N        0.458806    1.122125    0.000014
C        0.277908    2.563237    0.000034
H        0.721772    3.041263   -0.887781
H       -0.785529    2.802169    0.000049
H        0.721791    3.041241    0.887852
H        2.622581    2.562544    0.000012
Pd      -1.076073   -0.478277   -0.000001
C       -3.168054    0.728055    0.000030
C       -2.882859    1.458332   -1.316656
H       -4.246807    0.572279    0.000036
H       -1.833346    1.705554   -1.478011
H       -3.463068    2.394339   -1.342012
H       -3.211615    0.850982   -2.167671
C       -2.882840    1.458293    1.316734
H       -1.833324    1.705502    1.478087
H       -3.463041    2.394305    1.342121
H       -3.211594    0.850922    2.167736
C       -2.189686   -2.179305   -0.000021
C       -3.329667   -1.306379    0.000002
H       -1.949317   -2.719197    0.915754
H       -1.949331   -2.719167   -0.915816
H       -3.925545   -1.286543    0.909950
H       -3.925559   -1.286515   -0.909937

37
Pd-K-c_086, G=-764.363456 a.u., freq(imag)=i324.63
C       -3.422216   -1.034545   -0.000084
C       -2.125107   -0.550508   -0.000172
C       -1.799163    0.838352   -0.000190
C       -2.927213    1.706045   -0.000137
C       -4.236714    1.224892   -0.000052
C       -4.503988   -0.140217   -0.000020
H       -3.616532   -2.101245   -0.000065
H       -2.767487    2.777253   -0.000149
H       -5.057543    1.938844   -0.000004
H       -5.521188   -0.519171    0.000054
C       -0.299670    2.673656   -0.000396
H        0.763985    2.917033   -0.000542
H       -0.741077    3.165535   -0.886497
H       -0.740870    3.165692    0.885726
C       -1.237243   -2.814610   -0.000226
H       -0.261699   -3.296420   -0.000362
H       -1.795631   -3.109270    0.895679
H       -1.795870   -3.109277   -0.895980
N       -0.494833    1.240092   -0.000266
O       -1.004867   -1.409424   -0.000276
Pd       0.916334   -0.396164    0.000037
C        3.020568    0.836539    0.000301
C        2.723844    1.546993    1.324749
H        4.101559    0.695563    0.000524
H        1.669941    1.759483    1.496976
H        3.279225    2.497740    1.346926
H        3.085513    0.943270    2.165193
C        2.724341    1.546653   -1.324442
H        1.670495    1.759053   -1.497142
H        3.279684    2.497422   -1.346636
H        3.086372    0.942739   -2.164592
C        2.089576   -2.073187    0.000341
C        3.214286   -1.182969    0.000540
H        1.883031   -2.626090   -0.917847
H        1.882626   -2.626002    0.918490
H        3.809722   -1.158282   -0.909283
H        3.809332   -1.158165    0.910616

41
Pd-K-c_087, G=-1070.428021 a.u., freq(imag)=i312.70
C        3.230391    1.309187   -0.280252
C        2.046107    0.605026   -0.046204
C        2.021960   -0.826798   -0.004962
C        3.268290   -1.476358   -0.260646
C        4.428360   -0.751156   -0.501496
C        4.435771    0.648390   -0.510082
H        3.212236    2.397488   -0.291200
H        3.318486   -2.558016   -0.283273
H        5.351070   -1.294753   -0.695623
H        5.348350    1.203932   -0.703255
C        0.975627   -2.935453    0.428961
H        0.071033   -3.344982    0.877290
H        1.135865   -3.454128   -0.534438
H        1.811104   -3.214380    1.089706
C        0.595326    2.124236    1.972776
H       -0.309779    2.682536    2.235520
H        0.721329    1.308958    2.690840
H        1.460918    2.792466    2.040628
N        0.869906   -1.494785    0.300956
C        0.416441    2.915958   -0.784633
H       -0.511950    3.470875   -0.613808
H        1.259429    3.578864   -0.562032
H        0.464993    2.631718   -1.839842
P        0.452470    1.392670    0.272324
Pd      -0.990467   -0.532379    0.065787
C       -3.178787    0.592027   -0.384804
C       -2.781709    1.176561   -1.738918
H       -4.230127    0.323185   -0.480212
H       -1.782368    1.612532   -1.743564
H       -3.498645    1.964530   -2.021889
H       -2.813402    0.414429   -2.525791
C       -3.127668    1.542987    0.812775
H       -2.192668    2.101958    0.871885
H       -3.952482    2.269972    0.737436
H       -3.253528    1.009014    1.761306
C       -2.064002   -2.307188    0.015028
C       -3.214644   -1.486570   -0.194533
H       -1.940841   -2.763727    0.995881
H       -1.687804   -2.898947   -0.817605
H       -3.920362   -1.412131    0.629449
H       -3.684526   -1.543591   -1.173227

35
Pd-K-c_088, G=-1086.185959 a.u., freq(imag)=i304.28
C        4.172973    1.443806   -0.223911
C        4.948128    0.359121    0.232847
C        4.478531   -0.918490    0.454319
C        2.810151    1.554116   -0.385484
C        3.175690   -1.423542    0.282259
C        1.718917    0.642568   -0.110526
C        1.959720   -0.810893   -0.021079
H        4.733942    2.341287   -0.481843
H        6.011277    0.537741    0.372471
H        5.214561   -1.659192    0.762148
H        2.495909    2.513495   -0.780123
H        3.094580   -2.499411    0.420314
S        0.615483   -1.883880   -0.269397
N        0.470781    1.078826   -0.021474
C        0.275448    2.524325   -0.047407
H        0.421067    2.947730   -1.053999
H       -0.739335    2.765296    0.259180
H        0.961175    3.044607    0.635823
Pd      -1.200609   -0.434971   -0.053642
C       -3.119635    1.006262    0.212298
C       -2.912153    1.815164   -1.069774
H       -4.199803    0.889293    0.292851
H       -1.871898    1.967627   -1.354871
H       -3.383793    2.805924   -0.960645
H       -3.407358    1.314515   -1.909970
C       -2.690545    1.587222    1.561689
H       -1.613333    1.684208    1.699929
H       -3.145114    2.582652    1.696305
H       -3.061694    0.952196    2.374536
C       -2.460455   -2.077696   -0.100395
C       -3.483069   -1.096301    0.058119
H       -2.209560   -2.709759    0.749406
H       -2.342598   -2.553094   -1.072736
H       -3.990110   -1.057921    1.018470
H       -4.125303   -0.902226   -0.796756

37
Pd-K-c_089, G=-1087.368486 a.u., freq(imag)=i314.38
C       -2.168044   -0.504573   -0.202002
C       -1.795252    0.853264    0.060370
C       -2.891715    1.775993    0.021673
C       -4.182988    1.373461   -0.290167
C       -4.498276    0.037911   -0.573684
C       -3.468488   -0.898111   -0.521251
H       -2.711583    2.825061    0.221818
H       -4.968177    2.126590   -0.319696
H       -5.510255   -0.260856   -0.827822
H       -3.666831   -1.948083   -0.725734
N       -0.508107    1.191444    0.326216
C       -0.309223    2.578591    0.703049
H       -0.921998    2.865917    1.574800
H        0.731333    2.756579    0.973913
H       -0.554930    3.291019   -0.105793
S       -0.910086   -1.756762   -0.059402
C       -1.024032   -2.194606    1.729182
H       -1.986138   -2.682425    1.903698
H       -0.209285   -2.885503    1.961983
H       -0.938888   -1.290285    2.333006
Pd       1.003514   -0.368061   -0.106174
C        2.993028    1.023124   -0.119870
C        2.936530    1.367870    1.369072
H        4.053386    0.924877   -0.349949
H        1.930018    1.424130    1.783606
H        3.430081    2.338635    1.536773
H        3.491384    0.620902    1.949179
C        2.459414    2.014705   -1.155238
H        1.389374    2.201672   -1.093342
H        2.989379    2.973903   -1.036899
H        2.675956    1.651670   -2.166883
C        2.204063   -1.978205   -0.609572
C        3.253507   -1.009087   -0.623602
H        1.842777   -2.364016   -1.561838
H        2.185663   -2.702532    0.205156
H        3.652638   -0.725784   -1.594007
H        4.001448   -1.084588    0.161177

37
Pd-K-c_090, G=-1149.165802 a.u., freq(imag)=i284.95
C       -2.203792   -0.771858    0.071392
C       -2.022468    0.619197    0.070653
C       -3.086282    1.381670   -0.433733
C       -4.253763    0.779639   -0.906781
C       -4.397732   -0.605459   -0.880099
C       -3.358565   -1.394346   -0.385191
H       -3.012774    2.461969   -0.458416
H       -5.053228    1.404498   -1.292127
H       -5.303767   -1.077225   -1.245986
H       -3.438395   -2.475896   -0.363096
N       -0.798575    1.211272    0.586098
C       -0.832658    1.244632    2.079166
H        0.116216    1.641379    2.449665
H       -1.649654    1.887105    2.434510
H       -0.971736    0.240509    2.480101
C       -0.581452    2.588939    0.092856
H        0.412370    2.920720    0.397381
H       -0.647250    2.612797   -0.996634
H       -1.309323    3.297715    0.510012
Cl      -0.898889   -1.827124    0.668515
Pd       1.095679   -0.449428    0.043944
C        3.047254    0.851499   -0.577237
C        3.044694    1.600447    0.750527
H        4.089484    0.738974   -0.866945
H        2.051128    1.793077    1.161902
H        3.527098    2.576138    0.590158
H        3.629543    1.070493    1.508378
C        2.323926    1.462046   -1.772171
H        1.257637    1.637281   -1.616087
H        2.788068    2.436288   -1.986791
H        2.442087    0.842799   -2.666414
C        2.268822   -2.094076   -0.204905
C        3.327552   -1.193827   -0.549716
H        1.802367   -2.676472   -1.000056
H        2.308163   -2.591370    0.765180
H        3.640324   -1.192379   -1.590283
H        4.138304   -1.103550    0.168104

37
Pd-K-c_091, G=-788.803289 a.u., freq(imag)=i290.07
C       -2.111565   -0.843850    0.234273
C       -2.005235    0.536704    0.053756
C       -3.098477    1.171362   -0.548477
C       -4.222530    0.436812   -0.938737
C       -4.285170   -0.939796   -0.726695
C       -3.207317   -1.600016   -0.129243
H       -3.083295    2.241435   -0.718446
H       -5.055243    0.952482   -1.406089
H       -5.161280   -1.504807   -1.027255
H       -3.209088   -2.670548    0.046162
N       -0.799462    1.210116    0.509364
C       -0.829247    1.361041    1.995702
H        0.105977    1.819263    2.328062
H       -1.668938    1.997247    2.306098
H       -0.931329    0.382672    2.467543
C       -0.615459    2.540053   -0.109291
H        0.362621    2.930855    0.178529
H       -0.660394    2.455258   -1.197104
H       -1.375767    3.258355    0.225539
F       -1.024304   -1.495278    0.800831
Pd       0.960903   -0.463676    0.127708
C        3.068400    0.578244   -0.625705
C        3.108082    1.466612    0.613946
H        4.103189    0.375413   -0.895696
H        2.126225    1.802453    0.957339
H        3.691373    2.365031    0.364754
H        3.614407    0.973242    1.449015
C        2.385473    1.122882   -1.876387
H        1.346899    1.426025   -1.724584
H        2.942255    2.013823   -2.201788
H        2.417967    0.402461   -2.699150
C        2.011567   -2.180717    0.042054
C        3.152383   -1.415896   -0.382865
H        1.499568   -2.802209   -0.695265
H        2.002436   -2.579008    1.058695
H        3.471473   -1.575938   -1.409832
H        3.968967   -1.348350    0.331883

39
Pd-K-c_092, G=-802.873716 a.u., freq(imag)=i282.16
C       -4.187938   -1.463592   -0.228616
C       -2.924173   -1.683492    0.257577
C       -1.772376   -0.823415    0.331411
C       -4.733270   -0.288076   -0.802061
C       -1.808793    0.630574    0.132267
C       -4.120370    0.936337   -0.907642
C       -2.840949    1.341964   -0.443388
H       -4.853669   -2.323080   -0.199924
H       -2.694668   -2.689348    0.600157
H       -5.747267   -0.365913   -1.184563
H       -4.705478    1.730997   -1.363501
O       -0.674515   -1.388792    0.631971
N       -0.607604    1.294203    0.566845
C       -0.517448    1.295617    2.058956
H       -0.606066    0.279584    2.442696
H        0.453546    1.698308    2.355437
H       -1.309655    1.922630    2.490574
H       -2.669312    2.405758   -0.563296
C       -0.406176    2.662054    0.060126
H        0.593892    2.991125    0.349098
H       -0.476377    2.676021   -1.029935
H       -1.126081    3.379737    0.479480
Pd       1.161505   -0.489680    0.084339
C        3.187804    0.552064   -0.650357
C        3.293585    1.419990    0.602158
H        4.208717    0.335193   -0.956962
H        2.331087    1.765272    0.990044
H        3.882697    2.315118    0.354722
H        3.816635    0.898426    1.409651
C        2.495269    1.157427   -1.871105
H        1.467459    1.483370   -1.688053
H        3.066048    2.043190   -2.186673
H        2.485944    0.458798   -2.713339
C        2.152904   -2.245983   -0.010050
C        3.285662   -1.476178   -0.448238
H        1.623875   -2.858346   -0.740318
H        2.155498   -2.649843    1.002675
H        3.583343   -1.608036   -1.485328
H        4.117566   -1.404541    0.247846

37
Pd-K-c_093, G=-764.399948 a.u., freq(imag)=i308.63
C       -4.257616   -0.977472   -0.529336
C       -3.095128   -1.623651   -0.119090
C       -1.915394   -0.897820    0.157479
C       -1.962499    0.514101    0.013376
C       -3.135408    1.151110   -0.392900
C       -4.287053    0.411516   -0.677943
H       -5.146920   -1.565209   -0.745975
H       -3.058358   -2.703902   -0.010407
H       -3.164962    2.231745   -0.497962
H       -5.189119    0.917001   -1.010112
O       -0.821099   -1.521589    0.558883
N       -0.740276    1.239388    0.387255
C       -0.596145    2.524909   -0.312560
H       -1.350655    3.259750    0.005835
H        0.388631    2.949125   -0.099421
H       -0.694455    2.369385   -1.389406
C       -0.755533    1.470805    1.855320
H       -1.602219    2.114203    2.138823
H       -0.847612    0.509833    2.363578
H        0.176785    1.952160    2.168065
Pd       0.908282   -0.505050    0.111466
C        2.957672    0.616316   -0.500875
C        2.955255    1.561215    0.700417
H        4.007610    0.392741   -0.685903
H        1.967980    1.950849    0.952912
H        3.605990    2.423385    0.484108
H        3.356422    1.067053    1.592317
C        2.411780    1.162646   -1.819730
H        1.368579    1.478284   -1.769152
H        3.010002    2.035503   -2.126280
H        2.494389    0.415527   -2.616774
C        1.937861   -2.251061    0.083071
C        3.073986   -1.440380   -0.245063
H        1.487725   -2.865447   -0.695318
H        1.858687   -2.665504    1.087520
H        3.473984   -1.543969   -1.250892
H        3.836577   -1.326598    0.522135

41
Pd-K-c_094, G=-804.061604 a.u., freq(imag)=i285.74
C        3.177682    1.248815   -0.450448
C        2.036452    0.643324    0.063241
C        1.887105   -0.756820    0.076659
C        2.923329   -1.531353   -0.448425
C        4.073414   -0.933158   -0.973499
C        4.202398    0.450799   -0.970142
H        3.278025    2.327418   -0.465445
H        2.847752   -2.612049   -0.452629
H        4.863128   -1.557702   -1.378274
H        5.091438    0.923463   -1.375052
C        0.718928   -1.264926    2.133471
H       -0.225630   -1.636912    2.539668
H        1.539488   -1.888356    2.513673
H        0.866168   -0.237426    2.466065
C        1.143888    2.772453    0.836714
H        0.269296    3.092830    1.400973
H        2.045877    2.921442    1.435925
H        1.213707    3.331671   -0.101329
N        0.665447   -1.315291    0.642537
C        0.425869   -2.712329    0.225408
H        1.159681   -3.402727    0.662721
H       -0.564411   -3.020343    0.566193
H        0.470267   -2.792773   -0.862385
O        0.962153    1.366217    0.585510
Pd      -0.985909    0.418875    0.033093
C       -3.043376   -0.741140   -0.563257
C       -3.116600   -1.430600    0.796108
H       -4.073041   -0.562084   -0.865701
H       -2.147546   -1.711572    1.213484
H       -3.703204   -2.353430    0.676840
H       -3.637380   -0.809139    1.531129
C       -2.376244   -1.474830   -1.722400
H       -1.333368   -1.743104   -1.546709
H       -2.931624   -2.408013   -1.897887
H       -2.427934   -0.889141   -2.645323
C       -2.015580    2.122034   -0.336277
C       -3.144955    1.296579   -0.653087
H       -1.499135    2.624878   -1.155556
H       -2.041857    2.682568    0.599646
H       -3.443259    1.269096   -1.697748
H       -3.973838    1.327400    0.049217

45
Pd-K-c_095, G=-1110.116090 a.u., freq(imag)=i296.49
C        2.141687   -0.672436    0.054401
C        2.026324    0.724345    0.011749
C        3.193389    1.507309    0.053765
C        4.452472    0.923412    0.140685
C        4.558985   -0.467802    0.184758
C        3.413294   -1.257812    0.141715
H        3.115881    2.590166    0.016967
H        5.341805    1.545037    0.173158
H        5.533485   -0.941634    0.252671
H        3.523913   -2.336215    0.178868
N        0.946617   -1.551738    0.019057
P        0.370240    1.494936   -0.119908
C        1.042322   -2.472126   -1.154095
H        1.953367   -3.079235   -1.113441
H        0.182847   -3.141788   -1.156922
H        1.048247   -1.882887   -2.072846
C        0.894277   -2.345081    1.286418
H        0.030213   -3.008724    1.262136
H        1.797786   -2.952513    1.413051
H        0.803808   -1.661867    2.132785
C        0.482264    2.454360   -1.700631
H       -0.418357    3.059583   -1.840232
H        1.352597    3.118425   -1.701247
H        0.565407    1.762195   -2.543408
C        0.379660    2.827070    1.164086
H        1.214086    3.521718    1.026004
H       -0.553934    3.395547    1.104812
H        0.451215    2.382273    2.160898
Pd      -1.063293   -0.467936   -0.076662
C       -3.336387    0.637497    0.237540
C       -3.170843    1.681538   -0.861197
H       -4.389090    0.365022    0.226269
H       -2.234049    2.233434   -0.788738
H       -3.995627    2.404701   -0.778134
H       -3.230592    1.242377   -1.862233
C       -3.016098    1.055526    1.667647
H       -2.007922    1.452920    1.793519
H       -3.727834    1.841267    1.963674
H       -3.146467    0.226509    2.370876
C       -2.173084   -2.198628   -0.320076
C       -3.344878   -1.387373   -0.202508
H       -1.960046   -2.892722    0.491876
H       -1.911693   -2.561760   -1.314107
H       -3.952005   -1.562533    0.680960
H       -3.915772   -1.214919   -1.111099

39
Pd-K-c_096, G=-1125.844118 a.u., freq(imag)=i262.16
C       -4.420252   -1.218083   -0.342834
C       -3.160959   -1.557257    0.107918
C       -1.949431   -0.809938    0.222594
C       -4.868978    0.010750   -0.867021
C       -1.881574    0.643717    0.158781
C       -4.148962    1.184033   -0.913864
C       -2.860098    1.457456   -0.401537
H       -5.144314   -2.029165   -0.344736
H       -3.038962   -2.606286    0.366945
H       -5.882272    0.034169   -1.258546
H       -4.657089    2.045796   -1.339200
N       -0.689018    1.245252    0.678650
C       -0.594702    1.094419    2.161668
H       -0.725171    0.054033    2.454079
H        0.394130    1.422298    2.488760
H       -1.356760    1.713058    2.655169
H       -2.615569    2.511079   -0.450209
C       -0.462642    2.657778    0.329627
H        0.529597    2.941251    0.683550
H       -0.495464    2.796298   -0.753188
H       -1.187874    3.334778    0.804670
S       -0.560304   -1.786629    0.480945
Pd       1.342697   -0.460355   -0.002764
C        3.172913    0.899344   -0.622532
C        3.228302    1.639173    0.707317
H        4.195409    0.779416   -0.970829
H        2.252446    1.788056    1.179394
H        3.660966    2.636995    0.538361
H        3.871749    1.121476    1.425250
C        2.382103    1.523589   -1.766609
H        1.322189    1.685950   -1.547785
H        2.818595    2.508448   -1.993908
H        2.452126    0.918087   -2.675323
C        2.512687   -2.142574   -0.186501
C        3.527773   -1.216028   -0.575255
H        2.050931   -2.763839   -0.952063
H        2.569633   -2.596785    0.801919
H        3.809832   -1.200436   -1.623943
H        4.342717   -1.047331    0.122602

37
Pd-K-c_097, G=-1087.389175 a.u., freq(imag)=i290.43
C       -2.107238   -0.814576    0.050656
C       -1.992888    0.593088    0.044647
C       -3.084643    1.374398   -0.351265
C       -4.288608    0.786700   -0.745558
C       -4.411846   -0.601599   -0.728335
C       -3.331110   -1.387353   -0.335988
H       -3.011912    2.456168   -0.359197
H       -5.116860    1.414967   -1.060906
H       -5.341189   -1.075570   -1.033714
H       -3.413412   -2.470420   -0.340742
N       -0.740460    1.202778    0.511630
C       -0.752323    1.242863    2.000280
H        0.200062    1.640134    2.363980
H       -1.569539    1.885256    2.361954
H       -0.881254    0.231264    2.386144
C       -0.556383    2.573884    0.005415
H        0.445305    2.923233    0.260492
H       -0.673450    2.588808   -1.080309
H       -1.275108    3.280707    0.446164
S       -0.781770   -1.879939    0.544849
Pd       1.053124   -0.474669    0.040706
C        2.952441    0.894575   -0.523877
C        2.974628    1.702213    0.769830
H        3.996660    0.722108   -0.780271
H        1.986550    1.954903    1.157417
H        3.516738    2.647890    0.604692
H        3.506037    1.157594    1.558490
C        2.316697    1.524396   -1.759619
H        1.252714    1.738681   -1.654755
H        2.826687    2.473813   -1.992505
H        2.436486    0.870186   -2.630410
C        2.193202   -2.179094   -0.145295
C        3.225824   -1.243958   -0.456291
H        1.757223   -2.768834   -0.948258
H        2.205564   -2.670206    0.826306
H        3.566049   -1.202568   -1.487349
H        4.007951   -1.096996    0.283688

41
Pd-K-c_098, G=-1127.056069 a.u., freq(imag)=i267.79
C       -2.155398   -0.592310   -0.238022
C       -1.995979    0.779308    0.033731
C       -3.108702    1.612708   -0.147886
C       -4.330441    1.106186   -0.592105
C       -4.473295   -0.253158   -0.863999
C       -3.379789   -1.098334   -0.692510
H       -3.033709    2.673660    0.058929
H       -5.169113    1.782464   -0.726695
H       -5.418045   -0.651250   -1.220000
H       -3.464445   -2.155133   -0.928000
N       -0.725971    1.307718    0.529479
C       -0.743250    1.297982    2.018939
H        0.209612    1.671992    2.400370
H       -1.551845    1.932318    2.408660
H       -0.890313    0.281608    2.384408
C       -0.485559    2.694646    0.066491
H        0.532732    2.986509    0.325813
H       -0.608847    2.749929   -1.016911
H       -1.163266    3.417639    0.538993
S       -0.798056   -1.758953   -0.121013
C       -1.063738   -2.557395    1.516058
H       -2.038177   -3.050399    1.504807
H       -0.279378   -3.310070    1.626472
H       -1.009987   -1.841088    2.335903
Pd       1.160784   -0.382941   -0.079884
C        3.099036    1.006005   -0.353586
C        2.999642    1.664241    1.014947
H        4.158262    0.865471   -0.551045
H        1.980677    1.869379    1.345415
H        3.530943    2.627520    0.975439
H        3.489924    1.057705    1.783055
C        2.512784    1.709949   -1.570527
H        1.433338    1.868795   -1.530609
H        2.985536    2.700401   -1.658497
H        2.740304    1.160475   -2.489222
C        2.343385   -2.050680   -0.358062
C        3.414580   -1.119530   -0.474543
H        1.989394   -2.551313   -1.257959
H        2.267983   -2.639371    0.556158
H        3.842375   -0.980248   -1.462536
H        4.121023   -1.060190    0.348033

31
Pd-K-c_099, G=-1128.573099 a.u., freq(imag)=i265.99
C        4.329236   -1.422083   -0.000153
C        5.083022   -0.218329    0.000013
C        4.597679    1.065304    0.000177
C        2.971793   -1.606993   -0.000193
C        3.245213    1.496071    0.000220
C        1.865475   -0.673194   -0.000084
C        2.080457    0.768798    0.000112
H        4.918330   -2.336061   -0.000266
H        6.163429   -0.334264    0.000010
H        5.329070    1.868678    0.000290
H        2.615504   -2.633831   -0.000332
H        3.114538    2.574856    0.000362
O        0.712297   -1.186950   -0.000167
Cl       0.606382    1.740779    0.000227
Pd      -1.243871   -0.373849   -0.000063
C       -3.403613    0.652591    0.000083
C       -3.094102    1.388355   -1.304566
H       -4.473966    0.457636    0.000060
H       -2.055432    1.720253   -1.403386
H       -3.722050    2.290223   -1.339231
H       -3.343935    0.782035   -2.180336
C       -3.094092    1.387985    1.304939
H       -2.055423    1.719862    1.403841
H       -3.722046    2.289838    1.339869
H       -3.343910    0.781412    2.180538
C       -2.211363   -2.139749   -0.000316
C       -3.426016   -1.359028   -0.000205
H       -1.921344   -2.652802    0.916903
H       -1.921342   -2.652539   -0.917683
H       -4.016173   -1.407270    0.911696
H       -4.016172   -1.407008   -0.912121

31
Pd-K-c_100, G=-768.216838 a.u., freq(imag)=i254.64
C        4.355658   -1.174639   -0.000132
C        4.988049    0.097607   -0.000047
C        4.387798    1.333817    0.000034
C        3.022236   -1.502234   -0.000151
C        3.001290    1.630032    0.000051
C        1.844799   -0.672740   -0.000092
C        1.936995    0.774834   -0.000003
H        5.035369   -2.023438   -0.000189
H        6.074452    0.083745   -0.000047
H        5.042814    2.200317    0.000091
H        2.770524   -2.559605   -0.000221
H        2.728769    2.682668    0.000116
O        0.717590   -1.249935   -0.000123
F        0.716146    1.381680    0.000029
Pd      -1.191252   -0.355916   -0.000002
C       -3.203451    0.904044    0.000130
C       -2.779441    1.593301   -1.299061
H       -4.290894    0.866827    0.000243
H       -1.701086    1.776686   -1.380654
H       -3.267522    2.577569   -1.333466
H       -3.102632    1.033994   -2.181827
C       -2.779188    1.593308    1.299238
H       -1.700823    1.776721    1.380617
H       -3.267283    2.577567    1.333738
H       -3.102194    1.033998    2.182070
C       -2.350394   -1.995425   -0.000037
C       -3.462627   -1.064489    0.000103
H       -2.131921   -2.544127    0.916396
H       -2.132053   -2.544009   -0.916573
H       -4.057079   -1.053508    0.910909
H       -4.057234   -1.053422   -0.910601

35
Pd-K-c_101, G=-783.472048 a.u., freq(imag)=i268.56
C       -4.291789   -1.451255   -0.000200
C       -4.997415   -0.226023   -0.000161
C       -4.451379    1.035513   -0.000081
C       -2.937037   -1.679353   -0.000162
C       -3.089859    1.425465   -0.000024
C       -1.810535   -0.788006   -0.000074
C       -1.933034    0.673342   -0.000026
H       -4.909290   -2.346440   -0.000267
H       -6.081598   -0.293263   -0.000198
H       -5.153107    1.865501   -0.000060
H       -2.614874   -2.717275   -0.000200
H       -2.954019    2.500608    0.000030
O       -0.704783    1.268726    0.000030
O       -0.667242   -1.337434   -0.000043
C       -0.606200    2.703051    0.000078
H       -1.067229    3.122650   -0.899391
H       -1.067256    3.122592    0.899560
H        0.459554    2.924297    0.000101
Pd       1.221712   -0.446097    0.000028
C        3.284038    0.706286    0.000098
C        2.932215    1.420199    1.306792
H        4.364323    0.578514    0.000106
H        1.866391    1.642107    1.432317
H        3.466921    2.380838    1.328470
H        3.257993    0.843887    2.177787
C        2.932253    1.420275   -1.306566
H        1.866431    1.642178   -1.432118
H        3.466946    2.380922   -1.328164
H        3.258071    0.844022   -2.177586
C        2.277436   -2.161572    0.000009
C        3.443735   -1.312767    0.000041
H        2.016472   -2.689530   -0.917201
H        2.016451   -2.689568    0.917190
H        4.035347   -1.316394   -0.912105
H        4.035331   -1.316440    0.912196

33
Pd-K-c_102, G=-1010.921908 a.u., freq(imag)=i287.38
C        4.447222   -1.163921   -0.000031
C        3.223965   -1.764471   -0.000025
C        2.024696   -0.963181   -0.000016
C        2.175127    0.517329   -0.000010
C        3.498420    1.082334   -0.000017
C        4.592999    0.271555   -0.000027
H        5.345047   -1.775573   -0.000038
H        3.105173   -2.842551   -0.000028
H        3.618108    2.160665   -0.000014
H        5.590808    0.698276   -0.000032
O        0.891948   -1.524781   -0.000013
C        1.054764    3.169601    0.000010
H        1.625974    3.453076   -0.891239
H        0.111386    3.721361    0.000018
H        1.625986    3.453070    0.891255
P        0.691195    1.361126    0.000008
Pd      -0.983626   -0.462815    0.000002
C       -3.244929    0.549020    0.000026
C       -2.988731    1.297483   -1.307117
H       -4.302110    0.292051    0.000030
H       -1.996010    1.748824   -1.371889
H       -3.728123    2.108162   -1.383041
H       -3.128375    0.653428   -2.180943
C       -2.988713    1.297453    1.307182
H       -1.995992    1.748796    1.371949
H       -3.728106    2.108128    1.383137
H       -3.128341    0.653377    2.180995
C       -1.981165   -2.236031   -0.000015
C       -3.205801   -1.485933   -0.000000
H       -1.666517   -2.732691    0.918273
H       -1.666526   -2.732668   -0.918320
H       -3.793096   -1.536182    0.913253
H       -3.793105   -1.536159   -0.913249

39
Pd-K-c_103, G=-1089.511946 a.u., freq(imag)=i302.57
C        4.313171   -1.706903   -0.000096
C        2.963632   -1.924970   -0.000244
C        1.843027   -1.001819   -0.000150
C        5.032081   -0.478043    0.000199
C        1.975290    0.451958    0.000135
C        4.512204    0.789849    0.000399
C        3.142180    1.180727    0.000361
H        4.929650   -2.602810   -0.000221
H        2.629778   -2.959461   -0.000470
H        6.115652   -0.564237    0.000271
H        5.224444    1.610904    0.000613
O        0.702693   -1.556630   -0.000342
C        0.504704    2.511897   -1.446520
H        0.539770    1.931710   -2.373137
H       -0.377290    3.159875   -1.482400
H        1.394801    3.146673   -1.386172
H        3.016809    2.262107    0.000548
C        0.504557    2.511614    1.447091
H       -0.377473    3.159539    1.483033
H        0.539578    1.931243    2.373596
H        1.394624    3.146448    1.386942
P        0.343638    1.367174    0.000166
Pd      -1.193289   -0.571440   -0.000158
C       -3.510916    0.350742    0.000078
C       -3.307243    1.120434   -1.304352
H       -4.555485    0.045092    0.000049
H       -2.345488    1.633209   -1.362353
H       -4.099195    1.879667   -1.384694
H       -3.397459    0.468804   -2.179502
C       -3.307150    1.119903    1.304809
H       -2.345384    1.632643    1.362953
H       -4.099086    1.879114    1.385511
H       -3.397317    0.467920    2.179701
C       -2.134313   -2.380565   -0.000507
C       -3.382639   -1.671358   -0.000346
H       -1.813404   -2.873865    0.917155
H       -1.813430   -2.873493   -0.918378
H       -3.970182   -1.745290    0.911332
H       -3.970216   -1.744921   -0.912031

29
Pd-K-c_104, G=-1027.870836 a.u., freq(imag)=i279.81
C        2.094722   -0.731267   -0.000105
C        2.131651    0.784632    0.000031
C        3.413085    1.429172    0.000069
C        4.554091    0.682961   -0.000011
C        4.521260   -0.769084   -0.000137
C        3.350712   -1.455395   -0.000183
H        3.447310    2.513474    0.000164
H        5.521266    1.176418    0.000020
H        5.465661   -1.305223   -0.000195
H        3.303210   -2.538959   -0.000277
O        1.007702   -1.342506   -0.000152
S        0.702451    1.630693    0.000131
Pd      -0.912201   -0.380399   -0.000027
C       -3.139476    0.684892    0.000137
C       -2.845626    1.418739   -1.307448
H       -4.207245    0.475388    0.000148
H       -1.824491    1.798828   -1.392484
H       -3.520647    2.285036   -1.362871
H       -3.052967    0.792167   -2.180394
C       -2.845549    1.418473    1.307856
H       -1.824408    1.798544    1.392908
H       -3.520566    2.284757    1.363497
H       -3.052836    0.791721    2.180686
C       -1.952363   -2.118310   -0.000180
C       -3.157569   -1.330197   -0.000069
H       -1.664672   -2.633165    0.917524
H       -1.664717   -2.632976   -0.918004
H       -3.747042   -1.373290    0.912371
H       -3.747087   -1.373102   -0.912490

31
Pd-K-c_105, G=-1066.797143 a.u., freq(imag)=i313.22
C        4.375242   -1.239020   -0.000040
C        5.017129    0.005918    0.000006
C        4.395994    1.247907    0.000051
C        3.023275   -1.532389   -0.000053
C        3.033069    1.564802    0.000062
C        1.860230   -0.702525   -0.000023
C        1.874820    0.770032    0.000032
H        5.031283   -2.107840   -0.000071
H        6.104180   -0.003377    0.000007
H        5.059444    2.110908    0.000084
H        2.758365   -2.587009   -0.000092
H        2.820529    2.631403    0.000101
O        0.747058   -1.336589   -0.000048
S        0.350606    1.591151    0.000061
Pd      -1.109192   -0.399024   -0.000016
C       -3.324683    0.679804    0.000022
C       -3.063618    1.444027   -1.301727
H       -4.393952    0.468411    0.000015
H       -2.060894    1.870299   -1.363796
H       -3.789942    2.268384   -1.375539
H       -3.211566    0.802416   -2.177635
C       -3.063615    1.443928    1.301829
H       -2.060893    1.870201    1.363924
H       -3.789942    2.268276    1.375709
H       -3.211553    0.802250    2.177689
C       -2.151204   -2.146542   -0.000086
C       -3.337147   -1.323860   -0.000057
H       -1.892254   -2.678713    0.915433
H       -1.892250   -2.678642   -0.915645
H       -3.935426   -1.360062    0.908210
H       -3.935421   -1.359991   -0.908329

35
Pd-K-c_106, G=-1106.453338 a.u., freq(imag)=i284.49
C        4.304192   -1.449523   -0.001155
C        4.937424   -0.302047    0.555968
C        4.370304    0.917607    0.819384
C        2.992941   -1.645307   -0.337391
C        3.029116    1.334446    0.584642
C        1.838071   -0.774482   -0.228803
C        1.936660    0.642434    0.114748
H        4.958302   -2.302404   -0.166542
H        5.994550   -0.410826    0.783999
H        5.020048    1.681729    1.237478
H        2.721955   -2.622720   -0.728582
H        2.841177    2.379233    0.821304
O        0.723797   -1.313053   -0.488928
S        0.413530    1.607725   -0.056259
C        0.525824    2.065198   -1.838753
H        0.560166    1.173031   -2.466273
H       -0.373192    2.642233   -2.068293
H        1.407223    2.689211   -1.998808
Pd      -1.182492   -0.448517   -0.075978
C       -3.364045    0.477418    0.534690
C       -3.359828    1.474649   -0.623906
H       -4.405871    0.204112    0.688870
H       -2.395533    1.964940   -0.776877
H       -4.093463    2.262420   -0.399599
H       -3.663850    1.008412   -1.566425
C       -2.850326    0.979527    1.884174
H       -1.850865    1.418879    1.842803
H       -3.537691    1.761002    2.239761
H       -2.847274    0.185602    2.637696
C       -2.145898   -2.220609   -0.206271
C       -3.344896   -1.506487    0.148657
H       -1.690606   -2.874891    0.537549
H       -2.023550   -2.554462   -1.237201
H       -3.759905   -1.739039    1.126121
H       -4.091084   -1.410803   -0.636332

29
Pd-K-c_107, G=-1090.105770 a.u., freq(imag)=i295.62
C        2.250479   -0.551175   -0.000075
C        1.773668    0.782029    0.000045
C        2.805277    1.762525    0.000115
C        4.150281    1.418859    0.000068
C        4.559806    0.078242   -0.000052
C        3.588717   -0.922383   -0.000124
H        2.490381    2.802243    0.000207
H        4.897878    2.208616    0.000125
H        5.612559   -0.186042   -0.000088
H        3.864382   -1.972842   -0.000217
O        0.511334    1.119228    0.000090
Cl       1.005670   -1.858920   -0.000169
Pd      -0.978747   -0.420443   -0.000023
C       -2.763095    1.264481    0.000141
C       -2.239076    1.885994   -1.296072
H       -3.844714    1.396599    0.000165
H       -1.148914    1.941172   -1.323225
H       -2.634347    2.911176   -1.363291
H       -2.596447    1.343104   -2.178329
C       -2.239045    1.885776    1.296445
H       -1.148883    1.940946    1.323584
H       -2.634312    2.910948    1.363845
H       -2.596399    1.342740    2.178620
C       -2.475095   -1.783196   -0.000120
C       -3.363043   -0.637506   -0.000012
H       -2.413081   -2.375282    0.914490
H       -2.413105   -2.375128   -0.914831
H       -3.946472   -0.501036    0.908227
H       -3.946496   -0.500883   -0.908212

29
Pd-K-c_108, G=-729.733089 a.u., freq(imag)=i292.54
C        2.166565   -0.658020    0.000018
C        1.813689    0.707744    0.000098
C        2.924898    1.588263    0.000189
C        4.234326    1.112327    0.000197
C        4.513869   -0.259216    0.000114
C        3.448541   -1.166153    0.000022
H        2.714331    2.654072    0.000254
H        5.054806    1.826037    0.000269
H        5.536939   -0.621608    0.000121
H        3.603939   -2.241006   -0.000044
O        0.567168    1.122371    0.000088
F        1.092957   -1.577721   -0.000075
Pd      -0.861522   -0.465216   -0.000055
C       -2.786277    1.075538   -0.000010
C       -2.287760    1.725727   -1.294947
H       -3.872685    1.169982   -0.000035
H       -1.201275    1.838474   -1.317907
H       -2.734715    2.728840   -1.362999
H       -2.611506    1.166312   -2.179780
C       -2.287833    1.725565    1.295037
H       -1.201349    1.838304    1.318074
H       -2.734788    2.728671    1.363186
H       -2.611634    1.166041    2.179782
C       -2.272131   -1.899323   -0.000185
C       -3.243571   -0.814978   -0.000141
H       -2.173337   -2.488681    0.914081
H       -2.173290   -2.488565   -0.914521
H       -3.842674   -0.740686    0.905951
H       -3.842627   -0.740570   -0.906255

33
Pd-K-c_109, G=-744.993413 a.u., freq(imag)=i289.57
C       -3.192303   -1.523170   -0.000002
C       -1.956209   -0.843023   -0.000009
C       -2.013067    0.575756   -0.000046
C       -3.222549    1.264322   -0.000074
C       -4.430993    0.556750   -0.000066
C       -4.405315   -0.837346   -0.000031
H       -3.159499   -2.608931    0.000026
H       -3.245105    2.348595   -0.000102
H       -5.371642    1.099307   -0.000088
H       -5.336180   -1.399417   -0.000025
O       -0.824680   -1.526516    0.000017
O       -0.760692    1.214765   -0.000051
C       -0.766413    2.635966   -0.000095
H        0.275092    2.957413   -0.000098
H       -1.266760    3.025866   -0.894993
H       -1.266773    3.025922    0.894771
Pd       0.924735   -0.485618    0.000024
C        2.908689    0.794863    0.000024
C        2.564595    1.511760    1.308115
H        3.992017    0.682253    0.000045
H        1.498214    1.707955    1.445306
H        3.089516    2.479530    1.335727
H        2.905123    0.930800    2.171909
C        2.564640    1.511685   -1.308120
H        1.498263    1.707863   -1.445365
H        3.089554    2.479458   -1.335765
H        2.905208    0.930681   -2.171869
C        2.037058   -2.168762    0.000095
C        3.153159   -1.260827    0.000088
H        1.800455   -2.708578   -0.915870
H        1.800423   -2.708523    0.916085
H        3.744781   -1.212832   -0.911239
H        3.744749   -1.212777    0.911433

37
Pd-K-c_110, G=-1051.044627 a.u., freq(imag)=i326.63
C        4.407636   -1.256024   -0.000085
C        3.155491   -1.848080   -0.000106
C        1.971273   -1.059732   -0.000057
C        2.128755    0.355402    0.000014
C        3.411211    0.931332    0.000034
C        4.554162    0.142239   -0.000015
H        5.293016   -1.888495   -0.000124
H        3.042468   -2.928332   -0.000160
H        3.512689    2.015812    0.000089
H        5.540735    0.596222    0.000001
O        0.805718   -1.668680   -0.000078
C        0.733734    2.476792    1.435232
H        1.662716    3.055368    1.385832
H       -0.112116    3.172972    1.448392
H        0.727180    1.902815    2.366397
C        0.733720    2.476972   -1.434929
H        1.662697    3.055550   -1.385462
H        0.727166    1.903112   -2.366167
H       -0.112135    3.173147   -1.447996
P        0.588502    1.308304    0.000079
Pd      -0.960885   -0.580286   -0.000023
C       -3.235129    0.437731    0.000008
C       -3.024175    1.217175   -1.299755
H       -4.289721    0.163035    0.000007
H       -2.059575    1.725201   -1.341855
H       -3.814810    1.977982   -1.398750
H       -3.093549    0.563498   -2.176477
C       -3.024162    1.217098    1.299816
H       -2.059574    1.725145    1.341923
H       -3.814814    1.977880    1.398878
H       -3.093499    0.563366    2.176500
C       -1.962148   -2.371369   -0.000109
C       -3.173838   -1.603657   -0.000069
H       -1.656579   -2.873577    0.916538
H       -1.656585   -2.873491   -0.916805
H       -3.768724   -1.642272    0.909974
H       -3.768735   -1.642195   -0.910108

31
Pd-K-c_111, G=-1066.811544 a.u., freq(imag)=i289.31
C        4.500542   -0.715160   -0.000019
C        4.857459    0.624667    0.000091
C        3.978378    1.718689    0.000172
C        3.226492   -1.299639   -0.000075
C        2.597202    1.738170    0.000163
C        1.939903   -0.747144   -0.000041
C        1.619081    0.691441    0.000072
H        5.323635   -1.427372   -0.000069
H        5.920374    0.852608    0.000117
H        4.450218    2.699873    0.000253
H        3.233032   -2.387797   -0.000162
H        2.126427    2.718438    0.000238
O        0.400526    1.062665    0.000093
S        0.609307   -1.870101   -0.000143
Pd      -1.214094   -0.401821   -0.000042
C       -2.889092    1.327821    0.000079
C       -2.380378    1.961026   -1.294746
H       -3.973072    1.433710    0.000076
H       -1.291001    2.022535   -1.335933
H       -2.779032    2.985798   -1.364419
H       -2.734887    1.414940   -2.176262
C       -2.380404    1.960819    1.295015
H       -1.291028    2.022321    1.336235
H       -2.779060    2.985580    1.364843
H       -2.734932    1.414593    2.176437
C       -2.693613   -1.801910   -0.000169
C       -3.555996   -0.646399   -0.000086
H       -2.625308   -2.390349    0.914331
H       -2.625289   -2.390204   -0.914761
H       -4.121178   -0.462524    0.910564
H       -4.121158   -0.462379   -0.910719

33
Pd-K-c_112, G=-1067.988783 a.u., freq(imag)=i308.45
C        2.090347    0.551540    0.198629
C        1.983485   -0.826052   -0.138576
C        3.186165   -1.581531   -0.090768
C        4.389972   -0.998881    0.276832
C        4.468516    0.360227    0.619792
C        3.309358    1.127860    0.579131
H        3.126279   -2.634761   -0.349538
H        5.287568   -1.612914    0.305907
H        5.413101    0.804459    0.918682
H        3.336810    2.181988    0.845113
O        0.864114   -1.411800   -0.497085
S        0.613368    1.557007    0.105985
C        0.735933    2.197254   -1.617386
H       -0.152977    2.800747   -1.820904
H        1.627750    2.822655   -1.700532
H        0.791084    1.364865   -2.321189
Pd      -0.928507   -0.463770   -0.100598
C       -3.091602    0.521418    0.472824
C       -3.045207    1.586777   -0.624383
H       -4.142766    0.253738    0.571885
H       -2.082516    2.097514   -0.684684
H       -3.812080    2.348980   -0.416076
H       -3.267269    1.163777   -1.610337
C       -2.642369    0.968257    1.865733
H       -1.650231    1.423909    1.876082
H       -3.357369    1.713808    2.247527
H       -2.637815    0.131771    2.573209
C       -1.920769   -2.218289   -0.333002
C       -3.102685   -1.471261    0.004090
H       -1.509424   -2.908286    0.402440
H       -1.768433   -2.520221   -1.368761
H       -3.563809   -1.708899    0.960008
H       -3.820233   -1.311342   -0.797893

33
Pd-K-c_113, G=-1129.760998 a.u., freq(imag)=i270.37
C        4.330862    0.843178    0.701457
C        3.144076    1.455043    0.290773
C        2.066977    0.676722   -0.142767
C        2.222034   -0.715330   -0.148809
C        3.393402   -1.336477    0.264286
C        4.460634   -0.544601    0.692488
H        5.155981    1.464865    1.034096
H        3.062669    2.535398    0.314344
H        3.471408   -2.418268    0.242122
H        5.383221   -1.015997    1.014005
O        0.855606    1.193413   -0.548398
C        0.839615    2.571718   -0.965187
H       -0.120689    2.728381   -1.455181
H        0.927515    3.243498   -0.105420
H        1.649520    2.759125   -1.675685
Cl       0.889802   -1.731974   -0.745691
Pd      -1.111401   -0.430335   -0.073794
C       -2.957677    0.991903    0.484350
C       -3.020364    1.554974   -0.932380
H       -3.968363    1.003382    0.886464
H       -2.054217    1.594630   -1.446920
H       -3.396790    2.586283   -0.871568
H       -3.714652    0.989383   -1.560527
C       -2.071807    1.713273    1.499137
H       -1.024230    1.816436    1.197999
H       -2.471912    2.730218    1.623399
H       -2.104102    1.228667    2.479282
C       -2.344127   -1.986193    0.320898
C       -3.322930   -0.994440    0.685380
H       -1.862429   -2.556592    1.115722
H       -2.483806   -2.532567   -0.612738
H       -3.548682   -0.915300    1.745874
H       -4.191652   -0.928504    0.035411

33
Pd-K-c_114, G=-769.393930 a.u., freq(imag)=i275.34
C        4.537129    0.576603    0.175908
C        3.332678    1.283228    0.091117
C        2.126536    0.590225   -0.037861
C        2.185477   -0.803907   -0.076786
C        3.359635   -1.523421    0.006433
C        4.558766   -0.816183    0.134836
H        5.464232    1.131663    0.275616
H        3.346810    2.365611    0.126929
H        3.328475   -2.607143   -0.032295
H        5.496974   -1.356288    0.201297
O        0.877302    1.175257   -0.129017
F        0.994458   -1.505361   -0.209502
C        0.841451    2.611320   -0.209994
H       -0.205539    2.882690   -0.336096
H        1.228928    3.058906    0.710428
H        1.417681    2.957914   -1.073023
Pd      -1.007233   -0.452027   -0.035557
C       -3.093683    0.764842    0.138898
C       -2.839143    1.436975   -1.209683
H       -4.173117    0.685187    0.254541
H       -1.782515    1.604018   -1.444399
H       -3.327106    2.421932   -1.192589
H       -3.281959    0.868015   -2.032339
C       -2.571281    1.464310    1.394257
H       -1.493343    1.656744    1.396914
H       -3.073107    2.439971    1.465354
H       -2.819874    0.903712    2.300060
C       -2.161401   -2.094702    0.026096
C       -3.299682   -1.217309    0.153995
H       -1.836003   -2.653405    0.905716
H       -2.008745   -2.611252   -0.923409
H       -3.796234   -1.231523    1.121409
H       -3.980261   -1.209199   -0.694116

41
Pd-K-c_115, G=-1090.729216 a.u., freq(imag)=i229.02
C        3.150589    1.780911   -0.260905
C        2.078372    0.978605    0.131049
C        2.104921   -0.415263   -0.090308
C        3.218494   -0.973665   -0.730963
C        4.291361   -0.175519   -1.131252
C        4.253068    1.196062   -0.890603
H        3.138843    2.850606   -0.089007
H        3.257904   -2.041688   -0.918623
H        5.147898   -0.624644   -1.623258
H        5.082716    1.826790   -1.195404
C        0.916274   -1.626286    2.289381
H        0.118072   -2.257039    2.692915
H        1.885838   -2.090871    2.496115
H        0.873684   -0.650897    2.780445
C        0.963974    2.815310    1.227890
H        0.034923    2.948643    1.783278
H        1.815985    2.970810    1.897639
H        1.003582    3.535418    0.403176
C        0.910506   -3.091941   -0.214007
H        1.846213   -3.541679    0.132208
H        0.081640   -3.722986    0.120947
H        0.904862   -3.063993   -1.307225
O        0.942872    1.467958    0.741284
P        0.674657   -1.402170    0.473195
Pd      -1.287424   -0.260281   -0.068363
C       -2.972066    1.293527   -0.489537
C       -2.020741    2.038497   -1.415898
H       -3.970648    1.319932   -0.916377
H       -0.973791    2.038260   -1.082335
H       -2.332885    3.093941   -1.447713
H       -2.061455    1.653001   -2.438645
C       -3.026244    1.743415    0.961940
H       -2.059510    1.687579    1.480013
H       -3.337299    2.798724    0.989534
H       -3.757170    1.169527    1.538956
C       -2.508390   -1.849852   -0.556873
C       -3.442232   -0.801691   -0.841841
H       -2.660983   -2.452341    0.337107
H       -2.046711   -2.375624   -1.390571
H       -4.287095   -0.690463   -0.168731
H       -3.653234   -0.591847   -1.886405

35
Pd-K-c_116, G=-1106.445107 a.u., freq(imag)=i255.54
C        4.511698   -1.217587    0.096539
C        5.093091    0.039508    0.345347
C        4.431122    1.248447    0.388545
C        3.184159   -1.545323   -0.103409
C        3.064674    1.520978    0.175600
C        1.991437   -0.765641   -0.147339
C        1.987511    0.683818   -0.089606
H        5.197727   -2.060891    0.079426
H        6.165858    0.056506    0.515729
H        5.037783    2.125535    0.598333
H        2.996482   -2.606866   -0.242825
H        2.827472    2.576331    0.236614
O        0.761098    1.226258   -0.318135
C        0.637948    2.639348   -0.564593
H        0.799129    3.215979    0.351701
H        1.337048    2.954409   -1.344596
H       -0.383153    2.786667   -0.910863
S        0.560829   -1.695859   -0.341735
Pd      -1.391044   -0.413694   -0.018972
C       -3.238399    0.996929    0.254443
C       -3.126274    1.558954   -1.157876
H       -4.292430    0.950409    0.515396
H       -2.103544    1.589429   -1.553231
H       -3.503752    2.592579   -1.156244
H       -3.735297    0.987605   -1.864524
C       -2.525361    1.742300    1.379014
H       -1.440837    1.838297    1.248140
H       -2.931564    2.764185    1.426149
H       -2.707575    1.271366    2.349385
C       -2.589366   -2.061695    0.209959
C       -3.621306   -1.089870    0.417595
H       -2.205654   -2.608862    1.069468
H       -2.570125   -2.610630   -0.730548
H       -3.992047   -0.970866    1.431839
H       -4.375160   -0.998557   -0.359107

33
Pd-K-c_117, G=-1067.987075 a.u., freq(imag)=i275.74
C        4.350787    0.820745    0.565859
C        3.127399    1.431674    0.276693
C        2.022631    0.654064   -0.072850
C        2.108372   -0.751515   -0.142651
C        3.348042   -1.337266    0.164286
C        4.459083   -0.567490    0.506519
H        5.204169    1.433882    0.841209
H        3.044520    2.511564    0.335438
H        3.427077   -2.419676    0.119427
H        5.403799   -1.054909    0.732028
O        0.783004    1.227381   -0.358583
C        0.796877    2.570960   -0.839236
H       -0.192330    2.766403   -1.253388
H        0.991187    3.286443   -0.030797
H        1.553430    2.689519   -1.622496
S        0.762098   -1.780456   -0.666608
Pd      -1.075898   -0.451613   -0.061994
C       -2.853264    1.039453    0.389541
C       -2.919667    1.599549   -1.028150
H       -3.875361    0.991322    0.762027
H       -1.948468    1.654728   -1.529216
H       -3.337352    2.618931   -1.001092
H       -3.577473    0.992577   -1.659565
C       -2.051447    1.830480    1.421577
H       -0.995840    1.952463    1.166998
H       -2.489912    2.836624    1.521360
H       -2.103240    1.353736    2.406421
C       -2.245401   -2.074383    0.341508
C       -3.212471   -1.056765    0.642759
H       -1.776981   -2.613759    1.161903
H       -2.363598   -2.654046   -0.572641
H       -3.459632   -0.898633    1.689421
H       -4.055935   -0.961749   -0.036066

37
Pd-K-c_118, G=-1107.658192 a.u., freq(imag)=i255.88
C       -4.219024    1.022421   -0.849871
C       -3.096442    1.579761   -0.229871
C       -2.025683    0.760150    0.132311
C       -2.098130   -0.624062   -0.119595
C       -3.222466   -1.166648   -0.747682
C       -4.287858   -0.343829   -1.114981
H       -5.042107    1.673248   -1.128788
H       -3.066526    2.646648   -0.043722
H       -3.258645   -2.234436   -0.941321
H       -5.160273   -0.768882   -1.599934
O       -0.872225    1.225773    0.726030
C       -0.885784    2.564041    1.247822
H        0.046775    2.681469    1.799491
H       -0.930236    3.303421    0.441337
H       -1.733140    2.700090    1.926748
S       -0.760890   -1.727149    0.338482
C       -0.925193   -1.791420    2.170824
H       -0.116575   -2.425548    2.541791
H       -0.848903   -0.791336    2.597687
H       -1.889191   -2.244036    2.412591
Pd       1.166787   -0.379286   -0.070704
C        2.911038    1.169038   -0.411265
C        2.959629    1.523925    1.070452
H        3.922394    1.232810   -0.804376
H        1.988926    1.473355    1.577717
H        3.315390    2.560683    1.164385
H        3.661602    0.885888    1.615333
C        2.012018    2.009984   -1.312344
H        0.961017    2.035339   -1.004207
H        2.379138    3.046910   -1.282901
H        2.059091    1.676888   -2.353310
C        2.380434   -1.875956   -0.747029
C        3.333536   -0.818648   -0.938490
H        1.894376   -2.305389   -1.622201
H        2.538358   -2.574693    0.073956
H        3.545375   -0.532601   -1.965064
H        4.196513   -0.817037   -0.278467

37
Pd-K-c_119, G=-1435.811484 a.u., freq(imag)=i301.21
C       -4.629409    0.600872    0.234933
C       -3.383205    1.214050    0.126983
C       -2.197346    0.463784    0.021866
C       -2.341609   -0.926976    0.024767
C       -3.571151   -1.570435    0.130517
C       -4.723286   -0.791794    0.238221
H       -5.524626    1.209098    0.316595
H       -3.331216    2.298782    0.123578
H       -3.628286   -2.653538    0.129060
H       -5.689709   -1.278645    0.323509
P       -0.553784    1.290787   -0.133905
C       -0.616441    2.626214    1.143795
H        0.289171    3.236312    1.066821
H       -1.482242    3.282411    1.014019
H       -0.652682    2.183050    2.143167
C       -0.726587    2.229805   -1.720163
H        0.150902    2.866411   -1.871339
H       -0.791498    1.528008   -2.556563
H       -1.620590    2.861381   -1.715928
Cl      -0.917319   -2.001175   -0.125017
Pd       1.144230   -0.538360   -0.045789
C        3.377655    0.668285    0.211502
C        2.994677    1.228071    1.574945
H        4.446430    0.467085    0.243187
H        1.958600    1.563259    1.637870
H        3.643057    2.093738    1.778399
H        3.169600    0.502825    2.375688
C        3.145103    1.541782   -1.014931
H        2.139691    1.960136   -1.067869
H        3.858465    2.378447   -0.972233
H        3.341409    1.002265   -1.946705
C        2.324089   -2.223363   -0.083195
C        3.468058   -1.367456    0.012796
H        2.108302   -2.692696   -1.044131
H        2.046571   -2.813354    0.790875
H        4.082465   -1.289767   -0.880387
H        4.029500   -1.439496    0.940309

39
Pd-K-c_120, G=-1412.485558 a.u., freq(imag)=i298.28
C        4.549407   -1.289653   -0.224095
C        3.266330   -1.656748    0.106542
C        2.039065   -0.910027    0.116729
C        5.041785   -0.033280   -0.658748
C        1.960173    0.527920   -0.020519
C        4.336286    1.141555   -0.750373
C        2.977501    1.379555   -0.409172
H        5.286226   -2.087627   -0.172245
H        3.139797   -2.704167    0.369880
H        6.093869    0.000339   -0.929740
H        4.886115    2.016951   -1.086617
C        0.303000    2.971017   -0.307255
H        0.436357    2.945799   -1.393032
H       -0.673599    3.420387   -0.100734
H        1.066542    3.613954    0.142916
H        2.709145    2.429389   -0.479618
C        0.474502    1.564145    2.209692
H       -0.437808    2.039013    2.584273
H        0.599990    0.611343    2.730920
H        1.329472    2.213403    2.423843
S        0.646407   -1.888089    0.357059
P        0.287422    1.257880    0.389982
Pd      -1.289404   -0.550551    0.013051
C       -3.413957    0.656138   -0.506488
C       -2.882085    1.269851   -1.798509
H       -4.460795    0.425745   -0.690874
H       -1.873789    1.677488   -1.706168
H       -3.552279    2.089854   -2.098683
H       -2.877997    0.544326   -2.618557
C       -3.396875    1.525864    0.748318
H       -2.432045    2.002425    0.934313
H       -4.146302    2.323462    0.633483
H       -3.669874    0.957726    1.643719
C       -2.419983   -2.289825   -0.077159
C       -3.530143   -1.424183   -0.340200
H       -2.350322   -2.756764    0.904662
H       -2.027455   -2.888741   -0.897452
H       -4.268051   -1.328182    0.451598
H       -3.948484   -1.473537   -1.341518

37
Pd-K-c_121, G=-1374.037792 a.u., freq(imag)=i319.24
C        4.575914    0.601948   -0.321151
C        3.336844    1.220770   -0.185132
C        2.159991    0.466471   -0.050955
C        2.221770   -0.944300   -0.042927
C        3.484971   -1.557569   -0.177272
C        4.639633   -0.796779   -0.315924
H        5.477883    1.197081   -0.431132
H        3.286696    2.307323   -0.183381
H        3.544415   -2.642268   -0.175547
H        5.599131   -1.297006   -0.423021
P        0.519991    1.239703    0.182234
C        0.533828    2.718773   -0.938259
H       -0.391915    3.288450   -0.807875
H        1.379470    3.383355   -0.732620
H        0.592342    2.386391   -1.978992
C        0.670660    2.030613    1.855056
H       -0.227116    2.610688    2.090790
H        0.779239    1.241291    2.604359
H        1.545348    2.688316    1.903722
S        0.802790   -1.990927    0.143541
Pd      -1.078452   -0.553504    0.054503
C       -3.240052    0.683847   -0.287343
C       -2.898394    1.169331   -1.693750
H       -4.306965    0.463725   -0.293978
H       -1.875487    1.539523   -1.783340
H       -3.581219    1.987001   -1.977737
H       -3.026163    0.371164   -2.433669
C       -3.047123    1.694046    0.843394
H       -2.083145    2.203224    0.795135
H       -3.834993    2.462848    0.787953
H       -3.124863    1.223124    1.829730
C       -2.238734   -2.287167    0.152663
C       -3.348990   -1.392377    0.031195
H       -2.029897   -2.728830    1.125193
H       -1.982268   -2.912766   -0.699415
H       -3.957023   -1.237433    0.919365
H       -3.921066   -1.460390   -0.890403

41
Pd-K-c_122, G=-1413.703165 a.u., freq(imag)=i297.60
C        4.489946    0.931239   -0.436408
C        3.240610    1.481064   -0.150623
C        2.094326    0.674851   -0.064853
C        2.245506   -0.708057   -0.266342
C        3.493399   -1.263955   -0.570202
C        4.617098   -0.442305   -0.649953
H        5.360669    1.576538   -0.501166
H        3.163242    2.553155    0.004146
H        3.583610   -2.330898   -0.752166
H        5.584655   -0.873736   -0.887115
P        0.431636    1.386525    0.299681
C        0.395107    2.956494   -0.677493
H       -0.545421    3.480288   -0.480868
H        1.219548    3.624958   -0.411342
H        0.450417    2.732261   -1.746627
C        0.617331    2.002344    2.037694
H       -0.278785    2.555566    2.335149
H        0.738539    1.155948    2.719751
H        1.486436    2.661197    2.133706
S        0.845830   -1.849135   -0.173055
C        1.081140   -2.554912    1.511174
H        1.044194   -1.774267    2.272165
H        0.275642   -3.275188    1.670641
H        2.042193   -3.072712    1.540559
Pd      -1.136970   -0.484485   -0.065558
C       -3.331471    0.751367   -0.256238
C       -2.963824    1.431023   -1.569075
H       -4.391295    0.515253   -0.313773
H       -1.934987    1.791498   -1.605224
H       -3.629383    2.296529   -1.709446
H       -3.120043    0.766678   -2.425165
C       -3.156166    1.547423    1.033307
H       -2.191265    2.051015    1.101896
H       -3.941201    2.317414    1.073770
H       -3.277321    0.922053    1.923820
C       -2.280697   -2.210387   -0.257864
C       -3.416582   -1.341161   -0.269176
H       -2.100487   -2.800604    0.640744
H       -1.995727   -2.697713   -1.189224
H       -4.043447   -1.346710    0.618237
H       -3.961336   -1.284094   -1.206838

31
Pd-K-c_123, G=-1451.545123 a.u., freq(imag)=i255.52
C        4.589710   -1.134594   -0.000172
C        5.202679    0.141054   -0.000026
C        4.566550    1.359843    0.000135
C        3.255042   -1.471111   -0.000194
C        3.175442    1.618755    0.000190
C        2.051195   -0.683813   -0.000082
C        2.096633    0.756355    0.000099
H        5.272973   -1.980152   -0.000286
H        6.289310    0.151587   -0.000042
H        5.194981    2.246057    0.000234
H        3.055953   -2.539493   -0.000323
H        2.916465    2.673680    0.000327
S        0.624581   -1.628863   -0.000182
Cl       0.552926    1.618210    0.000236
Pd      -1.386813   -0.370038   -0.000037
C       -3.352906    0.975706    0.000112
C       -2.972241    1.663486   -1.306392
H       -4.433253    0.857155    0.000089
H       -1.906862    1.891215   -1.407336
H       -3.510822    2.622143   -1.352605
H       -3.279361    1.076446   -2.177197
C       -2.972263    1.663158    1.306797
H       -1.906888    1.890870    1.407812
H       -3.510853    2.621799    1.353246
H       -3.279391    1.075895    2.177449
C       -2.556482   -2.052836   -0.000268
C       -3.647008   -1.123829   -0.000161
H       -2.333575   -2.594749    0.917929
H       -2.333553   -2.594512   -0.918599
H       -4.226449   -1.048631    0.915542
H       -4.226426   -1.048394   -0.915860

35
Pd-K-c_124, G=-1429.425696 a.u., freq(imag)=i280.40
C       -4.531037   -1.091036   -0.234397
C       -4.990821    0.163816   -0.712295
C       -4.262411    1.321791   -0.828986
C       -3.262731   -1.480205    0.125171
C       -2.903678    1.538082   -0.475714
C       -2.013214   -0.767122    0.137081
C       -1.925763    0.665724   -0.035929
H       -5.287037   -1.869867   -0.170825
H       -6.038003    0.209062   -1.000032
H       -4.785657    2.198118   -1.202012
H       -3.166214   -2.522273    0.419959
H       -2.579815    2.571127   -0.575410
S       -0.647242   -1.759304    0.412128
S       -0.342532    1.481221    0.326769
C       -0.477551    1.608381    2.160519
H       -0.590040    0.619126    2.607085
H        0.452604    2.063830    2.507550
H       -1.318516    2.255545    2.416736
Pd       1.293864   -0.445101    0.025159
C        3.294802    0.857273   -0.574467
C        3.252680    1.744544    0.666304
H        4.345984    0.678113   -0.785437
H        2.267585    2.175239    0.860546
H        3.947123    2.584254    0.514571
H        3.583519    1.213627    1.564912
C        2.677140    1.413258   -1.853363
H        1.648664    1.760763   -1.732039
H        3.278835    2.275412   -2.178781
H        2.699820    0.681077   -2.666950
C        2.465819   -2.131054   -0.081960
C        3.532585   -1.223698   -0.385884
H        2.073319   -2.754042   -0.884461
H        2.443228   -2.592130    0.905141
H        3.921143   -1.260115   -1.399501
H        4.287171   -1.081381    0.382795

29
Pd-K-c_125, G=-1413.084615 a.u., freq(imag)=i317.44
C        3.653980   -1.112542   -0.000252
C        2.373657   -0.565675   -0.000134
C        2.094061    0.808364    0.000084
C        3.238916    1.642303    0.000183
C        4.529674    1.129056    0.000070
C        4.749885   -0.253141   -0.000148
H        3.786898   -2.189885   -0.000421
H        3.079476    2.716318    0.000352
H        5.374381    1.812897    0.000153
H        5.756766   -0.659137   -0.000238
S        0.492698    1.538167    0.000237
Cl       1.017490   -1.745251   -0.000279
Pd      -1.031314   -0.397652   -0.000034
C       -3.160511    0.940373    0.000196
C       -2.813095    1.657383   -1.304649
H       -4.244712    0.830473    0.000199
H       -1.767537    1.961157   -1.373199
H       -3.439258    2.560465   -1.374801
H       -3.045808    1.035078   -2.176000
C       -2.813051    1.657005    1.305237
H       -1.767491    1.960764    1.373838
H       -3.439216    2.560062    1.375676
H       -3.045728    1.034444    2.176415
C       -2.290891   -2.017491   -0.000257
C       -3.369744   -1.061174   -0.000095
H       -2.106921   -2.579108    0.916439
H       -2.106952   -2.578833   -0.917129
H       -3.965606   -1.030562    0.909412
H       -3.965640   -1.030292   -0.909572

33
Pd-K-c_126, G=-1390.975706 a.u., freq(imag)=i311.92
C        2.264955   -0.395221   -0.192077
C        2.000960    0.960067    0.099663
C        3.113382    1.831590    0.092319
C        4.392832    1.377009   -0.205002
C        4.624455    0.030278   -0.512052
C        3.550007   -0.854530   -0.506780
H        2.946801    2.880920    0.316895
H        5.220385    2.082242   -0.207578
H        5.622128   -0.320443   -0.758514
H        3.699659   -1.903735   -0.749432
S        0.934656   -1.605210   -0.150720
S        0.396269    1.591401    0.456428
C        1.068892   -2.180986    1.593608
H        0.976414   -1.330291    2.270233
H        0.260515   -2.894636    1.770374
H        2.035136   -2.674378    1.723658
Pd      -1.050846   -0.322377   -0.104040
C       -3.168137    1.008614   -0.037978
C       -2.737232    1.993697   -1.123239
H       -4.240008    0.865413   -0.169252
H       -1.702976    2.326140   -1.021650
H       -3.391577    2.878420   -1.069646
H       -2.861008    1.562165   -2.123395
C       -2.981908    1.447568    1.414610
H       -1.966151    1.769597    1.648682
H       -3.661555    2.291557    1.613228
H       -3.253269    0.646156    2.111552
C       -2.245929   -1.935646   -0.603258
C       -3.330122   -0.994744   -0.506828
H       -2.161936   -2.694871    0.175222
H       -1.951442   -2.278875   -1.594529
H       -4.017677   -1.144221    0.322259
H       -3.822221   -0.737040   -1.441546

33
Pd-K-c_127, G=-1452.750067 a.u., freq(imag)=i283.68
C        3.498718   -1.342154   -0.255724
C        2.302402   -0.705356    0.054231
C        2.124576    0.674376   -0.110553
C        3.198598    1.417588   -0.619396
C        4.407675    0.797310   -0.935987
C        4.557128   -0.577239   -0.752350
H        3.602676   -2.412767   -0.115981
H        3.075011    2.485878   -0.767324
H        5.228081    1.388820   -1.329354
H        5.494209   -1.065897   -0.999822
S        0.590071    1.526766    0.267431
C        0.781136    1.829129    2.074170
H        1.650973    2.468123    2.237603
H       -0.120361    2.351805    2.403442
H        0.885256    0.889726    2.619533
Cl       0.983627   -1.722288    0.687635
Pd      -1.114766   -0.430167    0.072615
C       -3.183264    0.788422   -0.645238
C       -2.496780    1.308185   -1.903592
H       -4.229577    0.629017   -0.897359
H       -1.464648    1.628191   -1.747850
H       -3.063036    2.185036   -2.250943
H       -2.517323    0.572227   -2.713177
C       -3.162756    1.678066    0.592933
H       -2.166619    2.032928    0.865188
H       -3.776949    2.564349    0.376226
H       -3.607331    1.183228    1.461833
C       -2.293526   -2.083798   -0.016923
C       -3.372042   -1.217071   -0.408134
H       -2.306924   -2.501807    0.991065
H       -1.851505   -2.732960   -0.773875
H       -4.167799   -1.096646    0.322620
H       -3.718887   -1.335690   -1.431405

35
Pd-K-c_128, G=-721.676805 a.u., freq(imag)=i299.10
C        3.517714    0.613987   -0.002993
C        1.536069    2.111856    0.004450
C        3.638314   -0.730194   -0.003046
C        1.393988   -0.302391    0.005993
H        4.515737   -1.358816   -0.005763
N        2.343499   -1.262855    0.003760
N        2.144305    0.863854    0.002613
C        2.122818   -2.710718   -0.008843
H        2.465703   -3.129166   -0.959314
H        2.680631   -3.169374    0.811654
H        1.064661   -2.916432    0.117214
H        2.206727    2.971542    0.006746
H        4.258763    1.398586   -0.004317
N        0.264660    2.199839    0.003122
C       -0.353344    3.523798    0.006549
H       -0.986003    3.627304   -0.879038
H       -0.985256    3.622889    0.893220
H        0.395822    4.323773    0.008255
Pd      -0.764908    0.306276   -0.001219
C       -1.924867   -1.835202    0.003920
C       -1.332784   -2.294430    1.337691
H       -2.936633   -2.235777   -0.004442
H       -0.302355   -1.982653    1.510229
H       -1.375730   -3.393906    1.378365
H       -1.931168   -1.923394    2.176462
C       -1.302566   -2.319527   -1.307047
H       -0.264639   -2.021828   -1.455434
H       -1.356129   -3.418961   -1.332583
H       -1.874965   -1.954735   -2.166438
C       -2.629498    1.165801   -0.018978
C       -3.157037   -0.162161   -0.020022
H       -2.704614    1.744367   -0.939938
H       -2.722624    1.749971    0.896758
H       -3.631035   -0.500160   -0.937246
H       -3.651208   -0.492697    0.889203

31
Pd-K-c_129, G=-702.265609 a.u., freq(imag)=i306.85
C        3.592289   -0.521040    0.000094
C        1.729993   -2.176198   -0.000012
C        3.593030    0.825841    0.000134
C        1.387388    0.218523    0.000049
H        4.412038    1.529333    0.000180
N        2.251901    1.246716    0.000106
N        2.239773   -0.890870    0.000042
C        1.896710    2.668016    0.000137
H        2.306273    3.148204    0.892813
H        2.306316    3.148254   -0.892493
H        0.814455    2.763512    0.000113
O        0.526382   -2.394025   -0.000055
H        2.469998   -2.984499   -0.000014
H        4.398353   -1.239009    0.000097
Pd      -0.723208   -0.541061   -0.000038
C       -2.245239    1.403454   -0.000028
C       -1.684139    1.943705   -1.315679
H       -3.298473    1.678952   -0.000055
H       -0.611219    1.792528   -1.443673
H       -1.887288    3.024467   -1.356964
H       -2.188238    1.491661   -2.175874
C       -1.684224    1.943630    1.315690
H       -0.611312    1.792444    1.443746
H       -1.887372    3.024391    1.357022
H       -2.188380    1.491541    2.175827
C       -2.439695   -1.630207   -0.000121
C       -3.174259   -0.399541   -0.000108
H       -2.408918   -2.218544    0.918164
H       -2.408863   -2.218492   -0.918437
H       -3.716879   -0.165906    0.912340
H       -3.716822   -0.165854   -0.912577

31
Pd-K-c_130, G=-1025.234352 a.u., freq(imag)=i297.36
C       -3.595520   -0.261051   -0.002810
C       -1.905612   -2.041787    0.003861
C       -3.510754    1.080391   -0.003369
C       -1.342222    0.335089    0.004289
H       -4.281350    1.836527   -0.006090
N       -2.145319    1.414923    0.002048
N       -2.270050   -0.723531    0.001880
C       -1.739605    2.823526   -0.005611
H       -2.063697    3.290504   -0.939820
H       -2.208330    3.335992    0.838549
H       -0.661983    2.895192    0.082011
H       -2.735449   -2.746179    0.004625
H       -4.444474   -0.927271   -0.004095
S       -0.351147   -2.564739    0.004376
Pd       0.772820   -0.434159   -0.000527
C        2.093358    1.615411    0.002285
C        1.552845    2.120354    1.339575
H        3.142468    1.902168   -0.005024
H        0.508035    1.879070    1.537076
H        1.670566    3.215042    1.374520
H        2.140837    1.713974    2.169106
C        1.530003    2.140970   -1.317473
H        0.479632    1.910764   -1.495961
H        1.655405    3.235101   -1.340542
H        2.098491    1.740881   -2.163496
C        2.569921   -1.478307   -0.013884
C        3.198337   -0.201042   -0.016007
H        2.584613   -2.062111   -0.933916
H        2.598676   -2.065836    0.903432
H        3.686217    0.108892   -0.935242
H        3.702056    0.103366    0.896477

34
Pd-K-c_131, G=-704.473321 a.u., freq(imag)=i271.44
C        2.172438    0.847451   -0.000039
C        3.559696    0.998679   -0.000062
C        4.370217   -0.136881   -0.000106
C        3.760441   -1.387889   -0.000126
C        2.365785   -1.461154   -0.000101
N        1.582538   -0.373971   -0.000058
H        5.451472   -0.043370   -0.000125
H        3.991129    1.994700   -0.000046
H        4.343380   -2.302571   -0.000160
H        1.864915   -2.421680   -0.000116
C        1.292238    2.020273    0.000007
H        1.780712    2.999831    0.000015
N        0.017782    1.908880    0.000034
C       -0.762911    3.144569    0.000075
H       -1.408359    3.168589   -0.882730
H       -1.408323    3.168554    0.882907
H       -0.126483    4.037298    0.000080
Pd      -0.568236   -0.374418    0.000001
C       -2.959247   -0.200196    0.000095
C       -3.011005    0.569159   -1.317448
H       -3.833888   -0.846390    0.000116
H       -2.184303    1.263770   -1.471870
H       -3.945244    1.150148   -1.338900
H       -3.037605   -0.115585   -2.171084
C       -3.010891    0.569085    1.317687
H       -2.184191    1.263708    1.472063
H       -3.945143    1.150049    1.339267
H       -3.037387   -0.115706    2.171289
C       -0.787810   -2.400249   -0.000054
C       -2.195828   -2.156591   -0.000000
H       -0.335239   -2.771756    0.920185
H       -0.335298   -2.771696   -0.920345
H       -2.736097   -2.383313    0.914601
H       -2.736158   -2.383249   -0.914582

32
Pd-K-c_132, G=-665.962178 a.u., freq(imag)=i300.20
C       -2.369581    0.177169    0.000067
C       -3.615636   -0.485947    0.000161
C       -3.324554   -1.850860    0.000250
C       -1.916455   -1.956248    0.000206
N       -1.334484   -0.742765    0.000096
H       -4.592724   -0.017997    0.000163
H       -4.027279   -2.674565    0.000335
H       -1.325057   -2.864625    0.000251
C       -2.033833    1.546993   -0.000043
H       -2.828142    2.299562   -0.000071
N       -0.785769    1.935258   -0.000114
C       -0.461843    3.348420   -0.000232
H       -1.370494    3.966306   -0.000235
H        0.132175    3.607442    0.884733
H        0.132095    3.607314   -0.885287
Pd       0.586781    0.343725   -0.000045
C        2.029588   -1.597382    0.000047
C        1.473386   -2.165903   -1.307190
H        3.089366   -1.850178    0.000032
H        0.392674   -2.061050   -1.405826
H        1.723151   -3.237673   -1.360843
H        1.939369   -1.683426   -2.174184
C        1.473465   -2.165718    1.307399
H        0.392760   -2.060847    1.406088
H        1.723229   -3.237482    1.361186
H        1.939504   -1.683123    2.174296
C        2.268218    1.500251   -0.000183
C        2.968434    0.244680   -0.000113
H        2.286450    2.092663    0.915068
H        2.286392    2.092529   -0.915521
H        3.504661   -0.013127    0.910069
H        3.504607   -0.013258   -0.910291

30
Pd-K-c_133, G=-685.055600 a.u., freq(imag)=i283.44
C       -2.252727   -0.744569   -0.000029
C       -3.640965   -0.609565   -0.000058
C       -4.189786    0.675962   -0.000091
C       -3.322463    1.762689   -0.000094
C       -1.937870    1.533399   -0.000063
N       -1.402211    0.312392   -0.000031
H       -5.265476    0.819410   -0.000115
H       -4.274003   -1.491960   -0.000055
H       -3.696031    2.781337   -0.000119
H       -1.244868    2.368889   -0.000065
C       -1.629013   -2.076142    0.000008
H       -2.287212   -2.956511    0.000009
O       -0.409206   -2.244172    0.000036
Pd       0.852070   -0.482938    0.000026
C        2.220454    1.504783    0.000009
C        1.607239    2.000351    1.310499
H        3.250592    1.855117    0.000014
H        0.545685    1.768835    1.431072
H        1.714919    3.094324    1.344974
H        2.139095    1.596458    2.177463
C        1.607276    2.000294   -1.310521
H        0.545725    1.768773   -1.431113
H        1.714956    3.094265   -1.345042
H        2.139155    1.596362   -2.177452
C        2.588764   -1.508353    0.000083
C        3.256631   -0.233892    0.000062
H        2.595954   -2.098510   -0.917270
H        2.595925   -2.098465    0.917464
H        3.787147    0.026823   -0.912238
H        3.787118    0.026869    0.912366

32
Pd-K-c_134, G=-686.202579 a.u., freq(imag)=i288.88
C        1.702271    1.850830    0.000107
H        2.250732    2.797433    0.000292
N        0.414998    1.818554   -0.000273
C       -0.281918    3.103458   -0.000645
H       -0.922234    3.176206   -0.885279
H       -0.924178    3.175697    0.882604
H        0.413271    3.951414    0.000334
C        2.508465    0.662987    0.000244
C        3.856840    0.426905    0.000634
O        1.838851   -0.547527   -0.000166
C        4.032812   -0.990620    0.000463
H        4.633814    1.179107    0.000998
C        2.788038   -1.539317   -0.000021
H        4.968436   -1.531374    0.000668
H        2.413871   -2.550935   -0.000307
Pd      -0.443902   -0.358925   -0.000319
C       -2.887334   -0.072681    0.000584
C       -2.848457    0.704165   -1.312278
H       -3.825332   -0.624771    0.000554
H       -1.970698    1.340954   -1.434201
H       -3.737172    1.351403   -1.345606
H       -2.905692    0.032826   -2.174559
C       -2.847757    0.702867    1.314203
H       -1.969839    1.339400    1.436646
H       -3.736309    1.350279    1.348503
H       -2.904872    0.030632    2.175796
C       -0.857622   -2.338014   -0.000636
C       -2.252775   -1.998595   -0.000356
H       -0.429698   -2.741292    0.919327
H       -0.429939   -2.740823   -0.920917
H       -2.797791   -2.223922    0.912654
H       -2.798033   -2.223247   -0.913388

34
Pd-K-c_135, G=-991.068242 a.u., freq(imag)=i276.72
C        2.317837    0.746827    0.000007
C        3.720440    0.776928    0.000002
C        4.445872   -0.410468   -0.000024
C        3.747545   -1.614447   -0.000044
C        2.353619   -1.578925   -0.000038
N        1.640841   -0.441991   -0.000014
H        5.531232   -0.393369   -0.000029
H        4.226127    1.736790    0.000018
H        4.257925   -2.571269   -0.000064
H        1.793134   -2.504422   -0.000054
C        1.561824    1.989852    0.000038
H        2.136299    2.912787    0.000046
C       -0.732529    3.695914    0.000095
H       -1.353662    3.866986   -0.885501
H       -1.353593    3.866979    0.885743
H        0.096725    4.408310    0.000065
P       -0.111606    1.954813    0.000064
Pd      -0.576698   -0.466768   -0.000011
C       -3.071745   -0.484286    0.000003
C       -3.188443    0.291583   -1.308949
H       -3.891573   -1.198744   -0.000017
H       -2.531040    1.160392   -1.366239
H       -4.225945    0.646263   -1.399671
H       -2.990490   -0.341856   -2.179455
C       -3.188418    0.291483    1.309017
H       -2.531017    1.160291    1.366357
H       -4.225919    0.646154    1.399788
H       -2.990444   -0.342020    2.179470
C       -0.722721   -2.510968   -0.000094
C       -2.143897   -2.338609   -0.000083
H       -0.251816   -2.854711    0.921379
H       -0.251819   -2.854633   -0.921598
H       -2.662058   -2.615116    0.913882
H       -2.662065   -2.615036   -0.914068

30
Pd-K-c_136, G=-1008.028977 a.u., freq(imag)=i267.76
C        2.286966   -0.644688    0.000001
C        3.673566   -0.431963    0.000026
C        4.167342    0.872757    0.000084
C        3.252654    1.918609    0.000114
C        1.880826    1.621817    0.000085
N        1.391240    0.381814    0.000030
H        5.236122    1.060987    0.000104
H        4.347464   -1.282795    0.000001
H        3.575625    2.954319    0.000158
H        1.157356    2.429296    0.000108
C        1.784633   -2.004758   -0.000059
H        2.530239   -2.799452   -0.000082
S        0.203593   -2.444917   -0.000094
Pd      -0.927318   -0.356764   -0.000024
C       -2.039012    1.755854    0.000043
C       -1.416079    2.201541   -1.319941
H       -3.058019    2.133731    0.000045
H       -0.391222    1.862021   -1.485353
H       -1.412681    3.302103   -1.345631
H       -2.017727    1.863908   -2.169620
C       -1.416109    2.201443    1.320074
H       -0.391257    1.861909    1.485486
H       -1.412709    3.302003    1.345843
H       -2.017779    1.863752    2.169715
C       -2.759734   -1.295181   -0.000074
C       -3.300367    0.024931   -0.000038
H       -2.817525   -1.878793    0.918279
H       -2.817503   -1.878734   -0.918467
H       -3.769030    0.370323    0.916541
H       -3.769010    0.370382   -0.916605

28
Pd-K-c_137, G=-646.560544 a.u., freq(imag)=i309.03
C        2.380496   -0.482496    0.000048
C        3.669100    0.112743    0.000126
C        3.457280    1.484151    0.000201
C        2.048650    1.670622    0.000166
N        1.398298    0.503566    0.000075
H        4.617053   -0.411149    0.000126
H        4.204336    2.267775    0.000273
H        1.512102    2.613366    0.000205
C        1.968485   -1.819928   -0.000045
H        2.720320   -2.620583   -0.000068
O        0.749863   -2.179234   -0.000105
Pd      -0.567836   -0.508403   -0.000048
C       -2.048527    1.410507    0.000017
C       -1.473317    1.971891   -1.303873
H       -3.100794    1.694005   -0.000000
H       -0.391162    1.860428   -1.387383
H       -1.713443    3.045113   -1.359991
H       -1.930355    1.492481   -2.176815
C       -1.473401    1.971738    1.304009
H       -0.391251    1.860266    1.387574
H       -1.713532    3.044953    1.360239
H       -1.930493    1.492224    2.176867
C       -2.242575   -1.640765   -0.000170
C       -2.960769   -0.389718   -0.000119
H       -2.240557   -2.233937    0.914908
H       -2.240497   -2.233829   -0.915318
H       -3.510435   -0.154128    0.908796
H       -3.510377   -0.154021   -0.909042

28
Pd-K-c_138, G=-969.545609 a.u., freq(imag)=i303.42
C        2.429537   -0.197046    0.000033
C        3.633384    0.578471    0.000135
C        3.244614    1.900634    0.000260
C        1.816053    1.892143    0.000230
N        1.321251    0.656775    0.000096
H        4.640011    0.179515    0.000116
H        3.874829    2.780647    0.000361
H        1.166349    2.759436    0.000304
C        2.271690   -1.569003   -0.000106
H        3.162106   -2.196379   -0.000151
S        0.769464   -2.358852   -0.000214
Pd      -0.628878   -0.420173   -0.000054
C       -2.068889    1.528807    0.000105
C       -1.527567    2.101782   -1.309377
H       -3.135097    1.751826    0.000102
H       -0.449515    1.992111   -1.429269
H       -1.771658    3.175539   -1.357661
H       -2.007611    1.624414   -2.171318
C       -1.527626    2.101524    1.309725
H       -0.449579    1.991828    1.429643
H       -1.771718    3.175271    1.358210
H       -2.007709    1.623985    2.171550
C       -2.302593   -1.609732   -0.000216
C       -3.005381   -0.360971   -0.000107
H       -2.298665   -2.199633    0.915644
H       -2.298619   -2.199447   -0.916194
H       -3.532152   -0.093394    0.912193
H       -3.532108   -0.093210   -0.912378

28
Pd-K-c_139, G=-666.803996 a.u., freq(imag)=i260.22
C        2.594556   -0.541820    0.000005
C        3.926780   -0.182671    0.000044
C        3.968147    1.234238    0.000128
C        2.664283    1.652729    0.000135
O        1.812809    0.596716    0.000061
H        4.768246   -0.862744    0.000016
H        4.844365    1.866601    0.000177
H        2.205435    2.630454    0.000186
C        1.942216   -1.809518   -0.000079
H        2.593635   -2.693316   -0.000122
O        0.710102   -1.986412   -0.000106
Pd      -0.750153   -0.438916   -0.000036
C       -2.257109    1.389702    0.000050
C       -1.642038    1.905865   -1.302401
H       -3.301913    1.692718    0.000055
H       -0.565883    1.717040   -1.402258
H       -1.775005    2.996768   -1.329838
H       -2.144330    1.491226   -2.181090
C       -1.642073    1.905712    1.302578
H       -0.565921    1.716877    1.402442
H       -1.775044    2.996611    1.330141
H       -2.144388    1.490967    2.181204
C       -2.373845   -1.631374   -0.000132
C       -3.141495   -0.405391   -0.000069
H       -2.328432   -2.218808    0.917213
H       -2.328405   -2.218698   -0.917546
H       -3.697580   -0.201469    0.911948
H       -3.697553   -0.201360   -0.912079

28
Pd-K-c_140, G=-989.763809 a.u., freq(imag)=i280.90
C       -2.706526   -1.580757   -0.000006
C       -4.004615   -1.150319   -0.000006
C       -3.954759    0.265535   -0.000006
C       -2.621003    0.632841   -0.000005
O       -1.848478   -0.522920   -0.000005
H       -2.251356   -2.559530   -0.000005
H       -4.884942   -1.777216   -0.000007
H       -4.792818    0.949582   -0.000007
C       -1.972833    1.885209   -0.000004
H       -2.637227    2.749243   -0.000005
S       -0.336215    2.149233   -0.000003
Pd       0.505779   -0.272408    0.000002
C        3.026334    0.066698    0.000008
C        2.952604    0.848701    1.306858
H        3.979644   -0.459300    0.000065
H        2.092384    1.516708    1.382206
H        3.858493    1.469285    1.368825
H        2.956574    0.187418    2.178713
C        2.952679    0.848617   -1.306891
H        2.092444    1.516593   -1.382347
H        3.858555    1.469222   -1.368831
H        2.956731    0.187278   -2.178704
C        1.018193   -2.231408    0.000011
C        2.403044   -1.833979    0.000035
H        0.608195   -2.652827   -0.920447
H        0.608162   -2.652820    0.920457
H        2.948961   -2.062051   -0.912191
H        2.948923   -2.062019    0.912291

39
Pd-K-c_141, G=-836.758668 a.u., freq(imag)=i319.34
C       -2.873769    1.168817    0.002655
C       -1.876226   -1.103104    0.005337
C       -3.179664   -1.613073    0.007560
C       -4.298276   -0.747467    0.008358
C       -4.183962    0.624779    0.006114
C       -2.313606    2.426226    0.002769
C       -0.561492    0.951740    0.007143
H       -3.328208   -2.684314    0.007295
H       -5.289308   -1.195395    0.010021
H       -5.044513    1.283134    0.005611
H       -2.772669    3.401917    0.003560
N       -0.933497    2.261401    0.009475
N       -1.770439    0.297282    0.004966
C       -0.051527    3.419476   -0.045805
H        0.019594    3.802248   -1.069736
H       -0.456404    4.205563    0.598001
H        0.940132    3.152281    0.305809
N       -0.709037   -1.750287    0.001512
C       -0.787441   -3.198438   -0.000016
H        0.211738   -3.631692   -0.002474
H       -1.315995   -3.580382    0.888784
H       -1.319802   -3.578720   -0.887320
Pd       1.010627   -0.550305   -0.005635
C        3.013166    0.846217    0.017220
C        2.722787    1.514293    1.364680
H        4.098050    0.739004    0.001131
H        1.665051    1.688313    1.560778
H        3.258235    2.477206    1.421781
H        3.099540    0.891868    2.184846
C        2.696675    1.604494   -1.275417
H        1.639155    1.815918   -1.423495
H        3.252894    2.557156   -1.287535
H        3.034023    1.026936   -2.144088
C        2.290483   -2.177866   -0.036871
C        3.344061   -1.216880   -0.038577
H        2.088719   -2.720070   -0.959868
H        2.115782   -2.744402    0.876985
H        3.914002   -1.106136   -0.957850
H        3.944687   -1.140435    0.864398

43
Pd-K-c_142, G=-876.434152 a.u., freq(imag)=i305.83
C        2.797588    1.373955   -0.094509
C        1.970815   -0.923070   -0.044576
C        3.242031   -1.366369   -0.240174
C        4.333653   -0.444996   -0.384661
C        4.123656    0.899457   -0.296595
C        2.195290    2.600717    0.009386
C        0.508561    1.054100    0.121484
H        3.445303   -2.429767   -0.263494
H        5.331287   -0.838134   -0.546791
H        4.933515    1.614993   -0.385351
H        2.618588    3.592520   -0.008577
N        0.837341    2.377243    0.137260
N        1.736390    0.444986   -0.002535
C       -0.088513    3.493068    0.347290
H       -0.215000    3.681962    1.417028
H        0.325203    4.384355   -0.127962
H       -1.052472    3.268837   -0.099594
N        0.808304   -1.749667    0.214825
C        0.799456   -2.960218   -0.651488
H        1.664056   -3.603165   -0.449956
H       -0.103055   -3.533221   -0.442489
H        0.805722   -2.656096   -1.699269
C        0.812963   -2.159212    1.658003
H       -0.093676   -2.728889    1.868194
H        1.692090   -2.778443    1.875589
H        0.830107   -1.267830    2.286953
Pd      -1.060203   -0.478614   -0.019623
C       -3.101289    0.880588   -0.161525
C       -2.682009    1.620840   -1.431828
H       -4.179151    0.759325   -0.253126
H       -1.613071    1.816577   -1.514073
H       -3.219967    2.580896   -1.471161
H       -2.978976    1.056447   -2.322249
C       -2.901880    1.529234    1.208720
H       -1.864705    1.736478    1.466636
H       -3.464460    2.475686    1.231011
H       -3.319014    0.895110    1.998360
C       -2.315517   -2.097220   -0.248216
C       -3.399602   -1.170213   -0.277918
H       -2.206928   -2.720765    0.640525
H       -2.046534   -2.585130   -1.185098
H       -4.054208   -1.149208    0.589060
H       -3.910755   -1.048173   -1.228707

35
Pd-K-c_143, G=-817.371337 a.u., freq(imag)=i334.04
C       -2.984833    0.836964    0.000899
C       -1.808522   -1.354417    0.003339
C       -3.053413   -1.969748    0.002812
C       -4.242927   -1.198120    0.001968
C       -4.242313    0.178550    0.001163
C       -2.523534    2.135440    0.002215
C       -0.660909    0.800771    0.006230
H       -3.084886   -3.052450    0.002454
H       -5.194109   -1.724990    0.001585
H       -5.157352    0.759202   -0.000018
H       -3.055192    3.073733    0.002831
N       -1.134170    2.073935    0.007543
N       -1.816753    0.052159    0.003176
C       -0.322626    3.282261   -0.020102
H       -0.411181    3.779291   -0.992177
H       -0.660515    3.969758    0.761489
H        0.718196    3.025345    0.157461
O       -0.656800   -1.928727    0.003066
Pd       0.990706   -0.623300   -0.001661
C        3.038119    0.729749    0.004332
C        2.720033    1.424908    1.332287
H        4.125559    0.649184   -0.007797
H        1.659700    1.629269    1.482025
H        3.273358    2.376908    1.384883
H        3.053587    0.812968    2.178188
C        2.696445    1.470480   -1.292964
H        1.636555    1.696502   -1.406966
H        3.263529    2.415109   -1.330063
H        2.998681    0.880211   -2.165576
C        2.257374   -2.231808   -0.018558
C        3.331245   -1.281569   -0.022653
H        2.039935   -2.777515   -0.936198
H        2.056870   -2.788428    0.896391
H        3.915320   -1.214798   -0.938176
H        3.935497   -1.231106    0.880702

43
Pd-K-c_144, G=-1163.083390 a.u., freq(imag)=i278.69
C       -2.720872    1.674022    0.012219
C       -2.112646   -0.687197    0.018675
C       -3.437850   -1.006242    0.044138
C       -4.453322    0.006306    0.059396
C       -4.100002    1.324014    0.042285
C       -2.014453    2.846395   -0.010095
C       -0.453366    1.163610   -0.013144
H       -3.731700   -2.050877    0.050432
H       -5.497191   -0.286941    0.081780
H       -4.840746    2.116330    0.049841
H       -2.354293    3.870056   -0.015562
N       -0.675435    2.514022   -0.023735
N       -1.740923    0.658252    0.007587
C        0.324887    3.582405   -0.111702
H        0.491011    3.856915   -1.156859
H       -0.051247    4.451250    0.431998
H        1.259205    3.264358    0.334857
C       -0.958798   -2.958641    1.417099
H       -1.932230   -3.456389    1.361869
H       -0.174887   -3.722429    1.427092
H       -0.898469   -2.386031    2.346529
C       -0.995327   -2.905770   -1.490360
H       -0.209119   -3.664971   -1.550630
H       -1.965560   -3.408740   -1.426721
H       -0.962360   -2.298503   -2.398948
P       -0.693790   -1.835827   -0.020018
Pd       1.143019   -0.421724   -0.011551
C        3.121612    0.976497    0.060946
C        2.829901    1.623973    1.414839
H        4.191148    0.780007    0.073265
H        1.775608    1.803351    1.627016
H        3.370567    2.582343    1.481312
H        3.213830    0.992835    2.224027
C        2.878606    1.719704   -1.251853
H        1.833719    1.920287   -1.482293
H        3.422240    2.678267   -1.230172
H        3.289426    1.144637   -2.089078
C        2.366041   -2.145449   -0.036779
C        3.421469   -1.196971   -0.004859
H        2.184364   -2.675571   -0.970179
H        2.174472   -2.723909    0.865230
H        3.996236   -1.051862   -0.913792
H        3.983160   -1.103548    0.918805

35
Pd-K-c_145, G=-1140.354239 a.u., freq(imag)=i323.40
C        2.929346    1.076995    0.005060
C        2.040944   -1.214138    0.006911
C        3.341078   -1.670273    0.017265
C        4.444693   -0.774333    0.023835
C        4.260325    0.583843    0.017666
C        2.346673    2.319091   -0.001747
C        0.618161    0.807332   -0.001357
H        3.507130   -2.741237    0.018274
H        5.450759   -1.184311    0.032445
H        5.087808    1.284361    0.020694
H        2.788088    3.303074   -0.002720
N        0.975792    2.125302   -0.002195
N        1.847131    0.170242    0.004177
C        0.083136    3.277019   -0.070189
H        0.512887    4.088294    0.523460
H       -0.029415    3.614925   -1.105439
H       -0.891080    3.023596    0.332269
S        0.631365   -2.226501   -0.008884
Pd      -1.067082   -0.580750   -0.011821
C       -3.012396    0.909384    0.037898
C       -2.690068    1.657372   -1.257921
H       -4.099161    0.822925    0.032293
H       -1.627502    1.798833   -1.447387
H       -3.180869    2.645934   -1.249381
H       -3.095833    1.107993   -2.115583
C       -2.692399    1.551559    1.390292
H       -1.628586    1.657299    1.603523
H       -3.167562    2.545758    1.453964
H       -3.114815    0.946065    2.200845
C       -2.406324   -2.189857   -0.045991
C       -3.406080   -1.175900   -0.029782
H       -2.240428   -2.769248    0.859996
H       -2.227222   -2.728076   -0.974632
H       -3.988927   -1.071315    0.881478
H       -3.974318   -1.023728   -0.943683

39
Pd-K-c_146, G=-1180.012853 a.u., freq(imag)=i304.01
C       -2.861905    1.310726   -0.058189
C       -2.073973   -0.984169   -0.210609
C       -3.351077   -1.400996   -0.431384
C       -4.436380   -0.463671   -0.461441
C       -4.197388    0.865747   -0.267519
C       -2.256808    2.522662    0.145001
C       -0.570463    0.966411    0.125817
H       -3.542084   -2.458635   -0.576087
H       -5.443451   -0.826259   -0.635119
H       -4.997054    1.598421   -0.277662
H       -2.677758    3.513585    0.213755
N       -0.902142    2.285394    0.255796
N       -1.803618    0.372334   -0.049986
C        0.022201    3.402672    0.465118
H        0.192782    3.933024   -0.475839
H       -0.417877    4.089978    1.191054
H        0.965386    3.033768    0.852479
S       -0.686045   -2.092792   -0.100368
C       -0.807279   -2.627318    1.662769
H       -1.727510   -3.199839    1.793177
H        0.055242   -3.270827    1.850858
H       -0.784022   -1.764601    2.329286
Pd       1.119633   -0.487435   -0.107738
C        3.086612    0.968843   -0.084451
C        2.909863    1.391911    1.373374
H        4.161978    0.883079   -0.225344
H        1.875244    1.454417    1.711990
H        3.385729    2.375080    1.515905
H        3.426384    0.692653    2.039595
C        2.616399    1.869294   -1.225340
H        1.543987    2.052365   -1.252640
H        3.135636    2.837172   -1.142714
H        2.900691    1.439524   -2.191755
C        2.429461   -2.063422   -0.474459
C        3.457366   -1.078298   -0.471352
H        2.126977   -2.491925   -1.429154
H        2.380315   -2.750244    0.370645
H        3.902109   -0.823051   -1.428725
H        4.151465   -1.097456    0.363447

34
Pd-K-c_147, G=-1184.896547 a.u., freq(imag)=i291.75
C        4.497921   -1.110186   -0.000023
C        3.215141   -1.659566   -0.000066
C        1.989830   -0.992116   -0.000040
C        4.903713    0.229242    0.000056
C        1.711284    0.374404    0.000034
C        4.107692    1.370799    0.000112
C        2.712287    1.461689    0.000104
H        5.301382   -1.842528   -0.000056
H        3.162612   -2.743969   -0.000127
H        5.977095    0.396907    0.000075
H        4.634755    2.322661    0.000170
C        0.621545    2.259493    0.000128
H       -0.243793    2.908988    0.000156
C        1.953058    2.647660    0.000162
H        2.337556    3.658437    0.000222
N        0.461079    0.904218    0.000052
Cl       0.581595   -2.078557   -0.000114
Pd      -1.353366   -0.462390   -0.000037
C       -3.225254    1.133927    0.000035
C       -2.771474    1.763993   -1.314492
H       -4.312370    1.183677    0.000031
H       -1.689266    1.821564   -1.441453
H       -3.171363    2.788346   -1.352217
H       -3.184272    1.227344   -2.174430
C       -2.771491    1.763856    1.314634
H       -1.689286    1.821406    1.441619
H       -3.171373    2.788209    1.352455
H       -3.184309    1.227123    2.174510
C       -2.792584   -1.896015   -0.000121
C       -3.757144   -0.833096   -0.000068
H       -2.662988   -2.470571    0.918462
H       -2.662981   -2.470474   -0.918763
H       -4.334192   -0.712924    0.913052
H       -4.334185   -0.712829   -0.913180

34
Pd-K-c_148, G=-1184.931978 a.u., freq(imag)=i291.05
C        3.187046   -1.887765   -0.000082
C        1.988025   -1.214404   -0.000059
C        1.898933    0.202584    0.000045
C        3.143987    0.917165    0.000125
C        4.376210    0.213873    0.000100
C        4.398733   -1.160771   -0.000001
H        3.201317   -2.972542   -0.000163
C        3.093800    2.333179    0.000228
H        5.300927    0.783123    0.000163
H        5.339749   -1.700674   -0.000020
C        1.876060    2.968101    0.000247
C        0.705803    2.182847    0.000165
H        4.022533    2.896797    0.000290
H        1.794368    4.049404    0.000324
H       -0.258488    2.677454    0.000181
N        0.689953    0.855426    0.000068
Cl       0.509104   -2.186042   -0.000167
Pd      -1.286769   -0.463944   -0.000058
C       -3.076893    1.178396    0.000040
C       -2.616187    1.788780   -1.322040
H       -4.162119    1.253456    0.000033
H       -1.537735    1.773717   -1.489612
H       -2.945618    2.838417   -1.344349
H       -3.091291    1.285564   -2.169797
C       -2.616219    1.788590    1.322218
H       -1.537772    1.773498    1.489818
H       -2.945645    2.838225    1.344667
H       -3.091349    1.285256    2.169891
C       -2.760176   -1.871168   -0.000176
C       -3.696274   -0.788640   -0.000107
H       -2.635712   -2.444904    0.919126
H       -2.635694   -2.444771   -0.919558
H       -4.263824   -0.640290    0.914476
H       -4.263806   -0.640158   -0.914680

34
Pd-K-c_149, G=-824.535037 a.u., freq(imag)=i291.45
C        4.400159   -1.348770    0.000012
C        3.090114   -1.826279   -0.000044
C        1.922547   -1.074612   -0.000025
C        4.877606   -0.029760    0.000101
C        1.724449    0.300930    0.000053
C        4.154733    1.160257    0.000156
C        2.765179    1.335822    0.000136
H        5.165242   -2.120826   -0.000017
H        2.944687   -2.902620   -0.000112
H        5.958995    0.074377    0.000131
H        4.741713    2.076379    0.000223
C        0.703961    2.218486    0.000145
H       -0.137461    2.900108    0.000167
C        2.052574    2.552434    0.000193
H        2.475783    3.547578    0.000262
N        0.492413    0.870784    0.000060
F        0.770497   -1.818394   -0.000094
Pd      -1.277819   -0.513875   -0.000057
C       -3.322657    0.924489   -0.000014
C       -2.889470    1.583548   -1.306810
H       -4.411680    0.916300   -0.000038
H       -1.810893    1.729261   -1.398345
H       -3.367078    2.573216   -1.354744
H       -3.234295    1.018010   -2.177876
C       -2.889523    1.583397    1.306876
H       -1.810949    1.729097    1.398471
H       -3.367131    2.573061    1.354903
H       -3.234385    1.017760    2.177862
C       -2.612368   -2.020845   -0.000170
C       -3.666456   -1.038919   -0.000132
H       -2.432439   -2.583629    0.918605
H       -2.432405   -2.583523   -0.919001
H       -4.257268   -0.988710    0.911481
H       -4.257231   -0.988603   -0.911765

34
Pd-K-c_150, G=-824.568192 a.u., freq(imag)=i292.18
C        3.001225   -2.078211   -0.000061
C        1.870720   -1.309142   -0.000042
C        1.880966    0.103592    0.000024
C        3.164189    0.736721    0.000071
C        4.341587   -0.056926    0.000051
C        4.261080   -1.431583   -0.000014
H        2.919919   -3.159897   -0.000113
C        3.185734    2.154203    0.000136
H        5.307305    0.439270    0.000087
H        5.162581   -2.035078   -0.000029
C        2.000220    2.851667    0.000151
C        0.784644    2.135118    0.000102
H        4.140340    2.672786    0.000173
H        1.979155    3.935915    0.000200
H       -0.155508    2.677402    0.000113
N        0.704984    0.810890    0.000041
F        0.644690   -1.935017   -0.000088
Pd      -1.199190   -0.519832   -0.000038
C       -3.163253    0.979699    0.000011
C       -2.717406    1.621937   -1.311890
H       -4.251620    1.007321    0.000003
H       -1.634925    1.708325   -1.431073
H       -3.139555    2.636867   -1.349360
H       -3.110372    1.077980   -2.176206
C       -2.717430    1.621822    1.311977
H       -1.634951    1.708186    1.431195
H       -3.139566    2.636754    1.349521
H       -3.110424    1.077797    2.176237
C       -2.577646   -1.988567   -0.000115
C       -3.600606   -0.977849   -0.000076
H       -2.408587   -2.553639    0.918900
H       -2.408575   -2.553558   -0.919178
H       -4.186874   -0.900107    0.912305
H       -4.186862   -0.900026   -0.912458

36
Pd-K-c_151, G=-780.625739 a.u., freq(imag)=i268.03
C       -2.948231    1.942386    0.006351
C       -1.701028    1.164216    0.003122
C       -4.152870    1.311458    0.013411
C       -1.884776   -0.280627    0.006579
C       -3.176336   -0.924519    0.017542
C       -4.291933   -0.139256    0.021193
C       -2.880452   -2.348021    0.013077
H       -3.593023   -3.161014    0.018467
C       -1.522295   -2.446122   -0.002087
H       -5.062928    1.903498    0.012595
H       -5.291732   -0.565178    0.028208
H       -0.902735   -3.331361   -0.010856
N       -0.914214   -1.166556   -0.006651
H       -2.909798    3.024556   -0.006054
C       -0.185006    3.022201   -0.049647
H        0.761348    3.206493    0.462430
H       -0.057991    3.335897   -1.094644
H       -0.958245    3.645236    0.409027
N       -0.475038    1.596304   -0.014751
Pd       1.031674   -0.410853   -0.014101
C        3.151564    0.647812    0.034547
C        2.874488    1.326048    1.375411
H        4.210488    0.401131    0.029738
H        1.832433    1.617758    1.531346
H        3.486712    2.238425    1.433901
H        3.170318    0.684126    2.211077
C        2.892568    1.432470   -1.250768
H        1.861103    1.768500   -1.376233
H        3.534147    2.326316   -1.242877
H        3.166703    0.846344   -2.133569
C        1.979582   -2.211324   -0.041747
C        3.190958   -1.445505   -0.031161
H        1.690892   -2.706841   -0.968809
H        1.697839   -2.741187    0.868211
H        3.773067   -1.431912   -0.948297
H        3.781750   -1.477084    0.879834

38
Pd-K-c_152, G=-819.542932 a.u., freq(imag)=i297.00
C        4.228077   -1.142641    0.000080
C        2.942885   -1.634636   -0.000021
C        1.673948   -0.948711   -0.000015
C        4.739739    0.181592    0.000222
C        1.592788    0.489347    0.000106
C        4.018885    1.351871    0.000294
C        2.614343    1.500391    0.000242
H        4.996801   -1.915065    0.000045
H        5.823624    0.268119    0.000279
H        4.588254    2.280704    0.000402
C        0.565451    2.426124    0.000230
H       -0.274342    3.108663    0.000251
C        1.911390    2.737775    0.000319
H        2.354604    3.725524    0.000426
N        0.367043    1.070560    0.000101
N        0.514592   -1.608044   -0.000122
C        0.515089   -3.062845   -0.000251
H        1.014820   -3.476308   -0.889497
H        1.014746   -3.476465    0.888964
H       -0.509721   -3.429431   -0.000326
H        2.880769   -2.716486   -0.000121
Pd      -1.218534   -0.423281   -0.000089
C       -3.086032    1.113294   -0.000032
C       -2.701547    1.802950   -1.310692
H       -4.175245    1.088829   -0.000077
H       -1.629895    1.959673   -1.431845
H       -3.201056    2.784181   -1.356790
H       -3.052510    1.222799   -2.171972
C       -2.701651    1.802732    1.310773
H       -1.630008    1.959430    1.432039
H       -3.201159    2.783958    1.356991
H       -3.052687    1.222441    2.171928
C       -2.573009   -1.955592   -0.000268
C       -3.558654   -0.915484   -0.000217
H       -2.439891   -2.530135    0.916761
H       -2.439825   -2.529981   -0.917385
H       -4.138212   -0.787155    0.910696
H       -4.138147   -0.787004   -0.911150

38
Pd-K-c_153, G=-819.560576 a.u., freq(imag)=i290.20
C        2.893983   -1.886888   -0.000078
C        1.672571   -1.173392   -0.000046
C        1.772331    0.272335    0.000014
C        3.052089    0.921165    0.000042
C        4.237749    0.149799    0.000008
C        4.132331   -1.229093   -0.000051
H        2.881859   -2.969629   -0.000125
C        3.058498    2.337784    0.000102
H        5.202570    0.648006    0.000028
H        5.036841   -1.833857   -0.000078
C        1.872159    3.034847    0.000133
C        0.663340    2.314954    0.000103
H        4.012422    2.860082    0.000124
H        1.848675    4.120212    0.000180
H       -0.280116    2.847216    0.000127
N        0.607371    0.986162    0.000045
N        0.445843   -1.733957   -0.000066
C        0.388176   -3.180649   -0.000124
H        0.880640   -3.614335    0.887140
H       -0.645974   -3.523476   -0.000128
H        0.880626   -3.614265   -0.887431
Pd      -1.162973   -0.427352   -0.000019
C       -2.917381    1.209012    0.000045
C       -2.524250    1.874961   -1.320712
H       -4.006515    1.219282    0.000041
H       -1.451213    1.927576   -1.504611
H       -2.926496    2.900965   -1.344761
H       -2.971245    1.335124   -2.163432
C       -2.524258    1.874847    1.320862
H       -1.451223    1.927437    1.504777
H       -2.926495    2.900853    1.344992
H       -2.971269    1.334944    2.163532
C       -2.581560   -1.906793   -0.000088
C       -3.516335   -0.830354   -0.000049
H       -2.453444   -2.478648    0.918060
H       -2.453432   -2.478572   -0.918282
H       -4.079309   -0.655711    0.912984
H       -4.079297   -0.655633   -0.913073

42
Pd-K-c_154, G=-859.206630 a.u., freq(imag)=i282.81
C        4.316795   -0.945392   -0.000044
C        3.019443   -1.459500   -0.000024
C        1.783231   -0.798377   -0.000014
C        4.766917    0.379981   -0.000060
C        1.593426    0.584904   -0.000022
C        4.003737    1.542294   -0.000060
C        2.610608    1.657275   -0.000043
H        5.100726   -1.699071   -0.000048
H        2.973851   -2.543770   -0.000014
H        5.845160    0.513782   -0.000075
H        4.552536    2.481860   -0.000074
N        0.354868    1.141705   -0.000011
C        0.531977    2.491093   -0.000023
H       -0.322230    3.155385   -0.000018
N        0.560083   -1.629624    0.000009
C        0.518038   -2.482244   -1.226590
H        0.540651   -1.842124   -2.110282
H        1.360716   -3.183022   -1.263829
H       -0.408935   -3.055946   -1.220970
C        0.518066   -2.482219    1.226626
H        0.540700   -1.842081    2.110304
H       -0.408907   -3.055921    1.221038
H        1.360745   -3.182995    1.263860
C        1.872695    2.855309   -0.000043
H        2.273415    3.859808   -0.000056
Pd      -1.283511   -0.338414    0.000017
C       -3.164110    1.210323    0.000025
C       -2.760200    1.872706   -1.316293
H       -4.252084    1.203239    0.000036
H       -1.685174    1.990688   -1.454824
H       -3.219930    2.871886   -1.352034
H       -3.149060    1.312069   -2.172755
C       -2.760173    1.872726    1.316325
H       -1.685144    1.990709    1.454832
H       -3.219901    2.871907    1.352060
H       -3.149015    1.312103    2.172804
C       -2.668275   -1.835438    0.000042
C       -3.655851   -0.796292    0.000045
H       -2.551490   -2.414563    0.916956
H       -2.551509   -2.414577   -0.916866
H       -4.233098   -0.674898    0.912608
H       -4.233116   -0.674911   -0.912508

42
Pd-K-c_155, G=-859.245380 a.u., freq(imag)=i278.88
C        2.987317   -1.691368   -0.041904
C        1.780780   -1.017304   -0.006284
C        1.771052    0.404431    0.001590
C        3.023685    1.101233   -0.026663
C        4.238352    0.372768   -0.068733
C        4.218773   -1.001707   -0.077075
H        3.005554   -2.776191   -0.039788
C        2.999811    2.517973   -0.009527
H        5.177693    0.917356   -0.092428
H        5.144240   -1.567523   -0.107378
C        1.793893    3.173431    0.035031
C        0.609705    2.408432    0.055757
H        3.937751    3.065874   -0.030378
H        1.730625    4.255892    0.052224
H       -0.346055    2.917333    0.086778
N        0.576938    1.082720    0.037437
N        0.510534   -1.755915    0.049289
C        0.411945   -2.701523   -1.102513
H        1.221879   -3.439688   -1.084561
H       -0.537545   -3.233812   -1.046390
H        0.459018   -2.138207   -2.035989
C        0.433296   -2.513502    1.336270
H       -0.516333   -3.048015    1.382212
H        1.250747   -3.240561    1.414223
H        0.495688   -1.813030    2.170781
Pd      -1.209353   -0.340240   -0.011020
C       -2.975774    1.297396   -0.013857
C       -2.542390    1.963296   -1.319661
H       -4.062804    1.324716   -0.029974
H       -1.467396    1.982099   -1.500087
H       -2.904990    3.002496   -1.316503
H       -3.010492    1.465658   -2.175322
C       -2.585647    1.901008    1.335448
H       -1.517127    1.911072    1.552163
H       -2.949401    2.939296    1.369125
H       -3.080940    1.363954    2.151017
C       -2.660429   -1.785240   -0.093776
C       -3.601132   -0.714042   -0.076010
H       -2.573603   -2.397970    0.803554
H       -2.533475   -2.326458   -1.031089
H       -4.177782   -0.573712    0.833728
H       -4.146717   -0.518847   -0.994640

32
Pd-K-c_156, G=-761.219706 a.u., freq(imag)=i248.95
C       -2.836852   -2.148844    0.000104
C       -1.622935   -1.306530    0.000064
C       -4.063426   -1.566427    0.000084
C       -1.872784    0.130599    0.000005
C       -3.179449    0.721494   -0.000015
C       -4.260560   -0.111433    0.000024
C       -2.928414    2.159215   -0.000077
H       -3.666475    2.949708   -0.000108
C       -1.571811    2.305243   -0.000088
H       -4.953741   -2.187949    0.000114
H       -5.278541    0.269270    0.000011
H       -0.981615    3.210160   -0.000129
N       -0.924880    1.046600   -0.000038
H       -2.707157   -3.225898    0.000149
O       -0.462217   -1.742441    0.000078
Pd       1.027628    0.310979   -0.000017
C        3.078468   -0.896142    0.000022
C        2.699759   -1.598275   -1.302872
H        4.158381   -0.769804    0.000012
H        1.638697   -1.854140   -1.381618
H        3.257386   -2.545412   -1.343207
H        2.990294   -1.012222   -2.180098
C        2.699773   -1.598160    1.302983
H        1.638712   -1.854023    1.381760
H        3.257405   -2.545291    1.343399
H        2.990311   -1.012027    2.180154
C        2.113872    2.018853   -0.000101
C        3.260053    1.141521   -0.000072
H        1.881665    2.560335    0.917273
H        1.881649    2.560254   -0.917519
H        3.849950    1.129369    0.912679
H        3.849933    1.129286   -0.912832

34
Pd-K-c_157, G=-800.152665 a.u., freq(imag)=i309.29
C       -4.161869   -1.466241   -0.000014
C       -2.847771   -1.874556    0.000027
C       -1.642710   -1.095047    0.000016
C       -4.741432   -0.169326   -0.000079
C       -1.633701    0.332767   -0.000043
C       -4.098960    1.048586   -0.000118
C       -2.707649    1.292777   -0.000102
H       -4.886657   -2.279392    0.000007
H       -2.659066   -2.945268    0.000075
H       -5.828649   -0.145025   -0.000100
H       -4.732075    1.935028   -0.000166
C       -0.700736    2.308578   -0.000107
H        0.105609    3.032420   -0.000122
C       -2.066141    2.558366   -0.000143
H       -2.552497    3.525610   -0.000192
O       -0.523152   -1.734624    0.000062
N       -0.431927    0.972332   -0.000047
Pd       1.185099   -0.521194    0.000042
C        3.138822    0.910381    0.000020
C        2.748877    1.613080    1.304193
H        4.228415    0.886770    0.000039
H        1.679215    1.808406    1.393802
H        3.279175    2.576788    1.358560
H        3.056368    1.025126    2.176282
C        2.748922    1.612977   -1.304223
H        1.679264    1.808296   -1.393885
H        3.279222    2.576681   -1.358648
H        3.056443    1.024955   -2.176255
C        2.476839   -2.078168    0.000127
C        3.513563   -1.075875    0.000105
H        2.309588   -2.646953   -0.914891
H        2.309557   -2.646880    0.915185
H        4.106987   -1.000424   -0.908769
H        4.106956   -1.000352    0.908994

34
Pd-K-c_158, G=-800.171775 a.u., freq(imag)=i309.46
C        2.780171   -2.132611   -0.000087
C        1.618232   -1.345574   -0.000054
C        1.794652    0.086646   -0.000010
C        3.106662    0.664739   -0.000002
C        4.241393   -0.178776   -0.000037
C        4.058489   -1.551288   -0.000078
H        2.662192   -3.211842   -0.000120
C        3.184769    2.080653    0.000042
H        5.235173    0.259470   -0.000030
H        4.927487   -2.205479   -0.000105
C        2.034354    2.835613    0.000074
C        0.785882    2.178118    0.000062
H        4.162751    2.556542    0.000050
H        2.066806    3.920661    0.000108
H       -0.132136    2.757444    0.000087
N        0.662224    0.858148    0.000022
O        0.425539   -1.879562   -0.000062
Pd      -1.133144   -0.533157   -0.000009
C       -2.981366    1.012344    0.000053
C       -2.571817    1.690307   -1.310594
H       -4.070777    1.031521    0.000061
H       -1.493937    1.795980   -1.442928
H       -3.019888    2.695846   -1.350733
H       -2.954548    1.131145   -2.171715
C       -2.571797    1.690229    1.310734
H       -1.493916    1.795886    1.443062
H       -3.019861    2.695768    1.350937
H       -2.954523    1.131018    2.171827
C       -2.499875   -2.029415   -0.000043
C       -3.482065   -0.981637   -0.000003
H       -2.343801   -2.598841    0.915673
H       -2.343817   -2.598785   -0.915797
H       -4.064281   -0.858890    0.910547
H       -4.064298   -0.858836   -0.910534

38
Pd-K-c_159, G=-839.793883 a.u., freq(imag)=i288.18
C        4.368152   -1.050626   -0.000105
C        3.077701   -1.580951   -0.000100
C        1.846910   -0.911701   -0.000057
C        4.817013    0.275528   -0.000068
C        1.646879    0.480957   -0.000008
C        4.050539    1.434103   -0.000016
C        2.655765    1.544235    0.000010
H        5.154963   -1.801270   -0.000143
H        5.894933    0.409790   -0.000081
H        4.595483    2.375887    0.000006
O        0.671707   -1.628448   -0.000060
N        0.405963    1.027909    0.000030
C        0.577658    2.382962    0.000072
H       -0.280986    3.041779    0.000108
C        1.913711    2.746450    0.000062
H        2.317234    3.749754    0.000089
C        0.696789   -3.073042   -0.000101
H        1.192880   -3.443804    0.900698
H       -0.345231   -3.382618   -0.000089
H        1.192844   -3.443753   -0.900941
H        3.040599   -2.662905   -0.000136
Pd      -1.282263   -0.412108    0.000007
C       -3.260681    1.073920    0.000080
C       -2.836869    1.732006   -1.311758
H       -4.349484    1.076237    0.000096
H       -1.759285    1.861100   -1.423734
H       -3.303255    2.727360   -1.353817
H       -3.203785    1.169567   -2.176166
C       -2.836833    1.731923    1.311949
H       -1.759244    1.861002    1.423907
H       -3.303210    2.727278    1.354079
H       -3.203731    1.169434    2.176331
C       -2.645281   -1.903098   -0.000023
C       -3.670699   -0.892921    0.000024
H       -2.499782   -2.474863    0.919258
H       -2.499807   -2.474804   -0.919344
H       -4.258462   -0.817265    0.911456
H       -4.258487   -0.817206   -0.911388

38
Pd-K-c_160, G=-839.776910 a.u., freq(imag)=i295.48
C        4.404490   -0.625469    0.000006
C        3.055236   -1.098938   -0.000033
C        1.872682   -0.368479   -0.000008
C        4.801443    0.677346    0.000078
C        1.529233    1.036794    0.000061
C        3.972124    1.846292    0.000130
C        2.613888    2.007773    0.000123
H        5.173834   -1.392995   -0.000025
H        5.871175    0.866535    0.000100
H        4.530747    2.779859    0.000185
O        0.816776   -1.251638   -0.000067
N        0.254310    1.366250    0.000063
H        2.288192    3.040359    0.000174
C       -0.085700    2.788702    0.000128
H       -1.167849    2.904204    0.000115
H        0.300094    3.303747    0.890272
H        0.300124    3.303835   -0.889952
C        1.322936   -2.534014   -0.000129
C        2.671277   -2.490965   -0.000111
H        3.343202   -3.337818   -0.000148
H        0.591696   -3.326308   -0.000180
Pd      -1.249632   -0.377602   -0.000031
C       -3.452481    0.686947    0.000022
C       -3.175004    1.403054   -1.321332
H       -4.519700    0.472359    0.000015
H       -2.133847    1.686678   -1.481438
H       -3.780965    2.320850   -1.342700
H       -3.491236    0.789043   -2.170493
C       -3.174998    1.402928    1.321442
H       -2.133840    1.686537    1.481571
H       -3.780958    2.320722    1.342901
H       -3.491226    0.788835    2.170545
C       -2.285912   -2.118493   -0.000121
C       -3.491393   -1.340141   -0.000078
H       -2.018033   -2.641912    0.919849
H       -2.018038   -2.641815   -0.920148
H       -4.080793   -1.371890    0.912593
H       -4.080798   -1.371797   -0.912749

38
Pd-K-c_161, G=-839.828556 a.u., freq(imag)=i288.19
C        3.026868   -1.819832    0.000002
C        1.833946   -1.127625   -0.000012
C        1.820533    0.299054    0.000036
C        3.075279    0.986212    0.000094
C        4.288940    0.251348    0.000107
C        4.257956   -1.121345    0.000062
H        3.044949   -2.902138   -0.000033
C        3.048239    2.402774    0.000137
H        5.231765    0.789411    0.000152
H        5.180762   -1.692345    0.000072
C        1.841543    3.060951    0.000121
C        0.655719    2.300103    0.000065
H        3.986065    2.951180    0.000181
H        1.781973    4.143803    0.000152
H       -0.302043    2.808202    0.000055
N        0.625187    0.973230    0.000025
C        0.568702   -3.188023   -0.000143
H        1.058307   -3.572327    0.899244
H       -0.480180   -3.472426   -0.000200
H        1.058380   -3.572242   -0.899526
O        0.597509   -1.747123   -0.000075
Pd      -1.207121   -0.418258   -0.000040
C       -3.084662    1.142370    0.000007
C       -2.653411    1.778575   -1.320839
H       -4.172371    1.176759    0.000007
H       -1.575080    1.828014   -1.478955
H       -3.046109    2.805898   -1.346578
H       -3.091437    1.246787   -2.171321
C       -2.653415    1.778492    1.320894
H       -1.575085    1.827914    1.479021
H       -3.046107    2.805817    1.346693
H       -3.091452    1.246656    2.171341
C       -2.622558   -1.866667   -0.000093
C       -3.610728   -0.828392   -0.000056
H       -2.485711   -2.437761    0.920209
H       -2.485711   -2.437695   -0.920436
H       -4.188715   -0.713640    0.913071
H       -4.188717   -0.713579   -0.913174

36
Pd-K-c_162, G=-1067.238602 a.u., freq(imag)=i274.47
C        3.187055    1.719358    0.000055
C        1.910650    1.044038    0.000030
C        4.353630    1.001151    0.000057
C        1.948488   -0.396414    0.000009
C        3.185700   -1.139538    0.000009
C        4.367537   -0.440477    0.000034
C        2.788402   -2.529064   -0.000016
H        3.436857   -3.394013   -0.000022
C        1.421487   -2.527059   -0.000028
H        5.304614    1.524272    0.000076
H        5.325437   -0.954077    0.000036
H        0.749039   -3.372891   -0.000047
N        0.904222   -1.220953   -0.000012
H        3.218640    2.803654    0.000073
C        0.436584    3.537849    0.000061
H        0.961228    3.899047   -0.891453
H       -0.574756    3.952433   -0.000053
H        0.961006    3.899008    0.891724
P        0.329501    1.693527    0.000017
Pd      -1.072329   -0.437563   -0.000015
C       -3.356849    0.448033   -0.000026
C       -3.181935    1.215647   -1.308620
H       -4.380977    0.083082   -0.000033
H       -2.245205    1.773277   -1.373298
H       -4.007473    1.938100   -1.392979
H       -3.243922    0.556423   -2.180347
C       -3.181951    1.215644    1.308572
H       -2.245226    1.773284    1.373255
H       -4.007496    1.938089    1.392930
H       -3.243933    0.556417    2.180297
C       -1.912069   -2.304173   -0.000027
C       -3.178027   -1.634062   -0.000028
H       -1.581842   -2.786666    0.919669
H       -1.581837   -2.786659   -0.919724
H       -3.760646   -1.698362    0.914540
H       -3.760640   -1.698358   -0.914600

42
Pd-K-c_163, G=-1145.857614 a.u., freq(imag)=i260.75
C        4.442102   -0.694953    0.000058
C        3.170121   -1.272264    0.000027
C        1.906073   -0.665370    0.000013
C        4.814684    0.654453    0.000083
C        1.634282    0.706670    0.000028
C        3.992620    1.777770    0.000083
C        2.595705    1.832193    0.000059
H        5.267058   -1.403805    0.000062
H        3.175509   -2.359712    0.000011
H        5.883923    0.848648    0.000104
H        4.497687    2.741718    0.000105
N        0.362401    1.205260    0.000013
C        0.481668    2.562183    0.000034
H       -0.398817    3.189555    0.000028
C        0.603469   -2.847288   -1.454154
H        0.595816   -2.255648   -2.373774
H        1.534139   -3.421191   -1.401306
H       -0.236968   -3.547933   -1.487882
C        0.603427   -2.847363    1.454036
H        0.595763   -2.255769    2.373686
H       -0.237019   -3.548000    1.487712
H        1.534091   -3.421276    1.401179
C        1.802974    2.992357    0.000062
H        2.151867    4.016099    0.000081
P        0.390651   -1.733125   -0.000033
Pd      -1.394451   -0.252410   -0.000021
C       -3.134116    1.408904   -0.000002
C       -2.730510    2.058358   -1.320463
H       -4.220675    1.379396   -0.000006
H       -1.655238    2.126654   -1.489573
H       -3.143736    3.078921   -1.349978
H       -3.164674    1.516210   -2.167324
C       -2.730518    2.058323    1.320479
H       -1.655248    2.126597    1.489607
H       -3.143727    3.078892    1.350010
H       -3.164705    1.516165    2.167322
C       -2.805128   -1.778520   -0.000052
C       -3.732894   -0.697086   -0.000040
H       -2.692610   -2.355264    0.916963
H       -2.692600   -2.355234   -0.917084
H       -4.282713   -0.507167    0.916295
H       -4.282705   -0.507138   -0.916375

42
Pd-K-c_164, G=-1145.895265 a.u., freq(imag)=i247.25
C       -3.152425   -1.517742    0.000398
C       -1.918188   -0.888176    0.000209
C       -1.849678    0.536643   -0.000000
C       -3.075575    1.279941   -0.000020
C       -4.316441    0.592285    0.000181
C       -4.357743   -0.782798    0.000389
H       -3.208008   -2.603144    0.000555
C       -3.008452    2.695117   -0.000244
H       -5.234116    1.173832    0.000166
H       -5.308168   -1.306707    0.000542
C       -1.780561    3.308378   -0.000436
C       -0.622887    2.502479   -0.000394
H       -3.928297    3.273462   -0.000262
H       -1.678465    4.388054   -0.000615
H        0.346554    2.984233   -0.000539
N       -0.627044    1.176065   -0.000183
C       -0.461236   -2.958713   -1.451484
H       -0.492219   -2.371353   -2.373304
H        0.423971   -3.602012   -1.478529
H       -1.352256   -3.592886   -1.400530
P       -0.352048   -1.826638    0.000193
C       -0.461071   -2.958514    1.452037
H       -1.352090   -3.592703    1.401271
H        0.424143   -3.601805    1.479068
H       -0.491951   -2.371029    2.373780
Pd       1.340097   -0.233746   -0.000019
C        2.967709    1.495901   -0.000248
C        2.543476    2.117165    1.328041
H        4.054287    1.504987   -0.000238
H        1.473693    2.081076    1.541593
H        2.853422    3.174092    1.341765
H        3.058476    1.624655    2.159504
C        2.543499    2.116783   -1.328724
H        1.473724    2.080601   -1.542299
H        2.853412    3.173716   -1.342733
H        3.058539    1.624057   -2.160034
C        2.801764   -1.722387    0.000178
C        3.684148   -0.609325    0.000044
H        2.699214   -2.298604   -0.917774
H        2.699199   -2.298371    0.918274
H        4.217249   -0.383597   -0.917757
H        4.217228   -0.383358    0.917797

32
Pd-K-c_165, G=-1084.191267 a.u., freq(imag)=i270.40
C       -3.082581   -1.976456    0.000166
C       -1.825276   -1.236953    0.000102
C       -4.274888   -1.314018    0.000106
C       -1.942072    0.190165   -0.000027
C       -3.201845    0.876994   -0.000090
C       -4.354089    0.137897   -0.000025
C       -2.857007    2.288584   -0.000216
H       -3.539589    3.127608   -0.000293
C       -1.487918    2.341214   -0.000219
H       -5.203314   -1.876112    0.000155
H       -5.333813    0.608339   -0.000068
H       -0.845306    3.209605   -0.000297
N       -0.929777    1.057432   -0.000104
H       -3.041031   -3.060306    0.000263
S       -0.325117   -1.966658    0.000169
Pd       1.035232    0.323567   -0.000028
C        3.271836   -0.641165    0.000079
C        3.049622   -1.392549   -1.310685
H        4.313773   -0.330622    0.000058
H        2.065039   -1.855404   -1.407733
H        3.796215   -2.198745   -1.365502
H        3.210744   -0.746080   -2.179169
C        3.049600   -1.392304    1.310979
H        2.065012   -1.855137    1.408098
H        3.796189   -2.198493    1.365958
H        3.210710   -0.745674    2.179344
C        1.938865    2.153785   -0.000188
C        3.181158    1.435736   -0.000113
H        1.634840    2.655312    0.918906
H        1.634854    2.655144   -0.919379
H        3.766432    1.482790    0.913918
H        3.766447    1.482623   -0.914143

34
Pd-K-c_166, G=-1123.135917 a.u., freq(imag)=i303.80
C        4.383476   -1.173036   -0.000096
C        3.102876   -1.691550   -0.000136
C        1.838093   -1.038473   -0.000083
C        4.837410    0.165435    0.000010
C        1.665367    0.367365    0.000030
C        4.073510    1.313338    0.000102
C        2.669143    1.422079    0.000113
H        5.173891   -1.921954   -0.000156
H        3.039718   -2.777019   -0.000223
H        5.916648    0.298704    0.000019
H        4.613690    2.259081    0.000177
C        0.597192    2.277127    0.000185
H       -0.255054    2.943374    0.000241
C        1.937601    2.631451    0.000211
H        2.348844    3.632650    0.000291
N        0.420536    0.925611    0.000077
S        0.442946   -2.071056   -0.000166
Pd      -1.292636   -0.472662   -0.000038
C       -3.088744    1.154777    0.000100
C       -2.680504    1.825988   -1.311476
H       -4.178180    1.158781    0.000104
H       -1.603279    1.921847   -1.448635
H       -3.122870    2.834890   -1.353566
H       -3.072368    1.267440   -2.169298
C       -2.680495    1.825766    1.311786
H       -1.603268    1.921603    1.448953
H       -3.122861    2.834661    1.354050
H       -3.072352    1.267073    2.169516
C       -2.700298   -1.973811   -0.000171
C       -3.633215   -0.887781   -0.000080
H       -2.578677   -2.550212    0.915839
H       -2.578669   -2.550053   -0.916281
H       -4.201647   -0.726490    0.912237
H       -4.201643   -0.726330   -0.912372

34
Pd-K-c_167, G=-1123.159658 a.u., freq(imag)=i298.36
C        3.085396   -1.915996   -0.000123
C        1.853221   -1.262809   -0.000077
C        1.849928    0.170516   -0.000028
C        3.101264    0.878742   -0.000027
C        4.323709    0.164552   -0.000075
C        4.303981   -1.214172   -0.000122
H        3.094808   -3.001990   -0.000161
C        3.066228    2.294228    0.000021
H        5.258910    0.717439   -0.000074
H        5.236233   -1.773008   -0.000159
C        1.857807    2.946199    0.000067
C        0.677544    2.176018    0.000063
H        4.003197    2.846127    0.000022
H        1.789590    4.029296    0.000105
H       -0.280146    2.680986    0.000099
N        0.652095    0.849918    0.000019
S        0.371846   -2.199154   -0.000082
Pd      -1.230972   -0.478475    0.000007
C       -2.941998    1.218740    0.000096
C       -2.531698    1.871647   -1.320927
H       -4.030870    1.246148    0.000115
H       -1.458958    1.878878   -1.517229
H       -2.889101    2.914541   -1.342887
H       -3.006868    1.351843   -2.160731
C       -2.531651    1.871561    1.321147
H       -1.458905    1.878777    1.517413
H       -2.889051    2.914453    1.343187
H       -3.006793    1.351702    2.160933
C       -2.682497   -1.945725   -0.000015
C       -3.574825   -0.832226    0.000033
H       -2.565318   -2.520156    0.916853
H       -2.565344   -2.520099   -0.916922
H       -4.129647   -0.637880    0.913879
H       -4.129674   -0.637820   -0.913784

38
Pd-K-c_168, G=-1162.788341 a.u., freq(imag)=i283.12
C       -4.427305   -0.924317   -0.322659
C       -3.142064   -1.469910   -0.337289
C       -1.904858   -0.831929   -0.182053
C       -4.837290    0.404388   -0.163953
C       -1.656102    0.532349   -0.009481
C       -4.046722    1.536221    0.015872
C       -2.653200    1.622165    0.082659
H       -5.229008   -1.645335   -0.463542
H       -3.098588   -2.543671   -0.500995
H       -5.910340    0.573467   -0.190008
H       -4.577460    2.480946    0.115393
C       -0.563723    2.399031    0.271695
H        0.299795    3.039837    0.389112
C       -1.895125    2.792952    0.265605
H       -2.276252    3.798682    0.379397
N       -0.405431    1.054652    0.108586
S       -0.455263   -1.918822   -0.267102
C       -0.582459   -2.772963    1.360448
H        0.277352   -3.443632    1.423568
H       -0.557188   -2.050643    2.177122
H       -1.501947   -3.361208    1.387937
Pd       1.355038   -0.356132   -0.097443
C        3.149129    1.271272    0.017789
C        2.775173    1.748883    1.419037
H        4.235554    1.295416   -0.024163
H        1.703475    1.784515    1.619024
H        3.179937    2.763387    1.555630
H        3.237095    1.116222    2.184083
C        2.666459    2.061388   -1.196066
H        1.582758    2.138109   -1.290257
H        3.074145    3.081438   -1.125436
H        3.052775    1.627497   -2.124124
C        2.786658   -1.808872   -0.333335
C        3.726876   -0.733621   -0.254546
H        2.620491   -2.276396   -1.303623
H        2.723244   -2.490543    0.515368
H        4.242672   -0.465401   -1.172024
H        4.339323   -0.684250    0.641117

38
Pd-K-c_169, G=-1162.825913 a.u., freq(imag)=i278.24
C       -3.069601   -1.719983   -0.508700
C       -1.883274   -1.078919   -0.205210
C       -1.843290    0.332825   -0.013008
C       -3.081264    1.051221   -0.084818
C       -4.284859    0.360687   -0.385330
C       -4.280141   -0.997143   -0.603537
H       -3.072041   -2.793603   -0.672467
C       -3.057517    2.448070    0.151344
H       -5.209732    0.927507   -0.443244
H       -5.199191   -1.521890   -0.843099
C       -1.863007    3.063458    0.437110
C       -0.688834    2.283090    0.455563
H       -3.984874    3.012344    0.105668
H       -1.800250    4.128092    0.633758
H        0.260750    2.766030    0.654638
N       -0.652827    0.975481    0.231320
S       -0.394336   -2.063534   -0.039209
C       -0.496264   -2.556945    1.734175
H       -1.375788   -3.189646    1.870902
H        0.405768   -3.132474    1.954787
H       -0.548238   -1.677940    2.377755
Pd       1.293709   -0.366917   -0.092810
C        2.979780    1.339192   -0.112344
C        2.727952    1.748058    1.337550
H        4.054586    1.412107   -0.258412
H        1.691625    1.662990    1.671363
H        3.036958    2.797164    1.462675
H        3.342188    1.150745    2.019046
C        2.351311    2.134376   -1.253989
H        1.260865    2.137893   -1.271287
H        2.690150    3.178770   -1.174961
H        2.697860    1.759152   -2.222314
C        2.752299   -1.759227   -0.500935
C        3.644927   -0.646192   -0.503416
H        2.487985   -2.215642   -1.454120
H        2.800143   -2.453234    0.338132
H        4.038142   -0.326090   -1.463761
H        4.342334   -0.571305    0.325559

32
Pd-K-c_170, G=-1146.416329 a.u., freq(imag)=i316.42
C        3.456704   -1.423119   -0.000123
C        2.146443   -0.986517   -0.000085
C        1.803629    0.362406    0.000023
C        2.852078    1.342204    0.000097
C        4.192404    0.912202    0.000059
C        4.481160   -0.447949   -0.000049
H        5.002186    1.637886    0.000114
H        5.514764   -0.782840   -0.000079
C        0.818293    2.299725    0.000178
H       -0.002821    3.006505    0.000236
N        0.566475    0.944730    0.000072
C        2.170159    2.596129    0.000198
H        2.613234    3.583650    0.000275
H        3.694230   -2.481599   -0.000208
Cl       0.774652   -2.152094   -0.000173
Pd      -1.091253   -0.467901   -0.000033
C       -2.948090    1.139453    0.000098
C       -2.499015    1.786219   -1.310782
H       -4.036235    1.196479    0.000108
H       -1.417300    1.868846   -1.415214
H       -2.929262    2.798768   -1.359168
H       -2.883895    1.231663   -2.173820
C       -2.499004    1.786019    1.311073
H       -1.417287    1.868625    1.415511
H       -2.929245    2.798563    1.359614
H       -2.883882    1.231335    2.174030
C       -2.539027   -1.902895   -0.000138
C       -3.481502   -0.816011   -0.000047
H       -2.430243   -2.484274    0.916486
H       -2.430254   -2.484131   -0.916854
H       -4.063079   -0.690434    0.910226
H       -4.063094   -0.690294   -0.910291

32
Pd-K-c_171, G=-786.045046 a.u., freq(imag)=i315.05
C        3.287406   -1.670043   -0.000094
C        2.028044   -1.119779   -0.000052
C        1.804448    0.249663   -0.000084
C        2.916998    1.145799   -0.000165
C        4.219858    0.602074   -0.000209
C        4.390472   -0.777520   -0.000173
H        5.090044    1.254016   -0.000271
H        5.393051   -1.196283   -0.000207
C        0.949753    2.246043   -0.000110
H        0.176351    3.006418   -0.000097
N        0.607278    0.913796   -0.000049
C        2.322257    2.445383   -0.000180
H        2.831739    3.400397   -0.000235
H        3.425416   -2.745996   -0.000067
F        0.878660   -1.929232    0.000025
Pd      -1.005921   -0.520772    0.000060
C       -2.984822    0.963776    0.000103
C       -2.544119    1.632625   -1.304262
H       -4.074728    0.995407    0.000151
H       -1.465070    1.775861   -1.377990
H       -3.027387    2.619888   -1.361237
H       -2.875657    1.060357   -2.177592
C       -2.544003    1.632699    1.304392
H       -1.464948    1.775939    1.378015
H       -3.027266    2.619965    1.361353
H       -2.875463    1.060481    2.177783
C       -2.379030   -2.002798    0.000160
C       -3.391528   -0.971366    0.000174
H       -2.236497   -2.579108    0.916652
H       -2.236575   -2.579159   -0.916312
H       -3.986939   -0.902713    0.908441
H       -3.987015   -0.902763   -0.908047

40
Pd-K-c_172, G=-820.719327 a.u., freq(imag)=i291.54
C        2.923730    1.755692   -0.276205
C        1.769897    1.025431   -0.008556
C        1.868347   -0.366466    0.040033
C        3.099215   -1.059464   -0.160229
C        4.253535   -0.298558   -0.429772
C        4.151399    1.086367   -0.493925
H        2.901691    2.840601   -0.318003
H        5.213012   -0.783325   -0.595574
H        5.035725    1.680242   -0.710984
C        1.409209   -2.500984    0.219473
H        0.797817   -3.381853    0.373797
C        0.430536    1.908395    1.767754
H       -0.556909    2.282106    2.055387
H        0.643309    0.997697    2.330263
H        1.183499    2.669505    2.021540
N        0.848118   -1.246443    0.278960
N        0.458694    1.597160    0.316287
C        0.172301    2.814423   -0.460842
H       -0.852489    3.143519   -0.266357
H        0.845186    3.644075   -0.197863
H        0.285030    2.600707   -1.526281
C        2.769407   -2.445637   -0.032027
H        3.441602   -3.290940   -0.105277
Pd      -1.041595   -0.467669    0.078193
C       -3.175820    0.509915   -0.403594
C       -2.743961    1.069579   -1.757114
H       -4.206652    0.181836   -0.525083
H       -1.726613    1.465433   -1.765890
H       -3.422189    1.889242   -2.044208
H       -2.809900    0.303874   -2.537767
C       -3.189987    1.474480    0.778712
H       -2.232729    1.966423    0.950780
H       -3.938122    2.262025    0.594420
H       -3.477328    0.964523    1.705022
C       -1.907849   -2.311534    0.119947
C       -3.119600   -1.585883   -0.111526
H       -1.723670   -2.718872    1.113324
H       -1.487924   -2.895587   -0.697120
H       -3.822340   -1.506566    0.714088
H       -3.586453   -1.711476   -1.084596

34
Pd-K-c_173, G=-800.152665 a.u., freq(imag)=i309.29
C       -4.161869   -1.466241   -0.000031
C       -2.847771   -1.874556    0.000029
C       -1.642710   -1.095047    0.000018
C       -4.741432   -0.169326   -0.000121
C       -1.633701    0.332767   -0.000062
C       -4.098960    1.048586   -0.000173
C       -2.707649    1.292777   -0.000147
H       -4.886657   -2.279392   -0.000004
H       -2.659066   -2.945268    0.000096
H       -5.828649   -0.145025   -0.000153
H       -4.732075    1.935028   -0.000241
C       -0.700736    2.308578   -0.000148
H        0.105609    3.032420   -0.000166
C       -2.066141    2.558366   -0.000201
H       -2.552497    3.525610   -0.000270
O       -0.523152   -1.734624    0.000084
N       -0.431927    0.972332   -0.000065
Pd       1.185099   -0.521194    0.000061
C        3.138822    0.910381    0.000035
C        2.748865    1.613099    1.304195
H        4.228415    0.886770    0.000065
H        1.679203    1.808426    1.393792
H        3.279162    2.576808    1.358553
H        3.056348    1.025157    2.176295
C        2.748934    1.612959   -1.304221
H        1.679277    1.808276   -1.393895
H        3.279234    2.576662   -1.358655
H        3.056463    1.024923   -2.176242
C        2.476839   -2.078168    0.000181
C        3.513563   -1.075875    0.000153
H        2.309596   -2.646967   -0.914831
H        2.309549   -2.646867    0.915245
H        4.106995   -1.000437   -0.908718
H        4.106949   -1.000339    0.909045

36
Pd-K-c_174, G=-801.300486 a.u., freq(imag)=i311.13
C       -3.295929    1.340078   -0.000022
C       -1.992357    0.874398   -0.000016
C       -1.734519   -0.497324    0.000012
C       -2.793629   -1.449808    0.000034
C       -4.123976   -0.974879    0.000028
C       -4.354676    0.393148    0.000000
H       -4.961932   -1.667910    0.000044
H       -5.375389    0.766779   -0.000005
C       -0.773190   -2.447132    0.000051
H        0.037727   -3.167065    0.000064
N       -0.504281   -1.098185    0.000023
O       -0.831827    1.669980   -0.000036
C       -2.133991   -2.717163    0.000059
H       -2.593265   -3.697486    0.000081
C       -0.993228    3.085507   -0.000057
H        0.007329    3.516892   -0.000069
H       -1.536989    3.406485   -0.895851
H       -1.536981    3.406513    0.895733
H       -3.525438    2.399937   -0.000043
Pd       1.030754    0.419466   -0.000010
C        3.005273   -1.041239    0.000015
C        2.593837   -1.723665   -1.307165
H        4.095371   -1.039525    0.000013
H        1.520220   -1.893855   -1.392224
H        3.104469   -2.697504   -1.361736
H        2.918268   -1.140719   -2.176456
C        2.593842   -1.723616    1.307221
H        1.520225   -1.893801    1.392291
H        3.104473   -2.697454    1.361826
H        2.918278   -1.140639    2.176489
C        2.375084    1.938397   -0.000041
C        3.396390    0.917989   -0.000023
H        2.239341    2.515727    0.916845
H        2.239338    2.515693   -0.916947
H        3.990641    0.845924    0.908430
H        3.990637    0.845890   -0.908476

36
Pd-K-c_175, G=-801.276891 a.u., freq(imag)=i327.04
C        3.278650   -0.728151   -0.000010
C        1.986156   -0.221596   -0.000011
C        1.572143    1.124626   -0.000039
C        2.687552    2.008608   -0.000069
C        4.014404    1.536572   -0.000069
C        4.353617    0.185308   -0.000040
H        2.518432    3.079619   -0.000092
H        4.812604    2.276157   -0.000093
H        5.387093   -0.144951   -0.000042
C       -0.066562    2.830738   -0.000057
H       -1.147909    2.987954   -0.000048
H        0.335501    3.354850    0.886045
H        0.335480    3.354816   -0.886189
C        1.794899   -2.437941    0.000046
H        1.213020   -3.346108    0.000073
N        0.243657    1.416692   -0.000034
O        1.062469   -1.259327    0.000023
C        3.122017   -2.170738    0.000027
H        3.909294   -2.912882    0.000039
Pd      -0.981335   -0.411104    0.000017
C       -3.223977    0.554455    0.000011
C       -2.995551    1.298584   -1.318778
H       -4.283081    0.296203    0.000024
H       -1.974209    1.649641   -1.461955
H       -3.670015    2.168368   -1.350249
H       -3.255070    0.658354   -2.169562
C       -2.995533    1.298637    1.318767
H       -1.974187    1.649696    1.461918
H       -3.669992    2.168425    1.350210
H       -3.255045    0.658443    2.169580
C       -1.941527   -2.208535    0.000062
C       -3.168909   -1.460321    0.000051
H       -1.662443   -2.729171    0.917722
H       -1.662451   -2.729211   -0.917579
H       -3.762613   -1.516541    0.909717
H       -3.762621   -1.516577   -0.909608

40
Pd-K-c_176, G=-1107.364672 a.u., freq(imag)=i312.21
C        3.141515    1.613295    0.000005
C        1.926353    0.923615   -0.000000
C        1.964847   -0.477700   -0.000034
C        3.191405   -1.215142   -0.000064
C        4.394738   -0.489277   -0.000057
C        4.360308    0.905342   -0.000023
H        3.159874    2.701189    0.000031
H        5.351815   -1.006678   -0.000079
H        5.293566    1.462867   -0.000018
C        1.418750   -2.600895   -0.000081
H        0.765189   -3.463856   -0.000095
C        0.206450    2.778553    1.435862
H       -0.734065    3.339659    1.451257
H        0.290077    2.210934    2.367163
H        1.038410    3.488726    1.381358
N        0.892531   -1.329318   -0.000045
C        0.206423    2.778599   -1.435766
H       -0.734091    3.339708   -1.451125
H        1.038386    3.488769   -1.381256
H        0.290030    2.211010   -2.367087
C        2.802418   -2.590461   -0.000094
H        3.448875   -3.458589   -0.000121
P        0.245043    1.602290    0.000029
Pd      -1.032977   -0.552192   -0.000003
C       -3.374573    0.264713    0.000058
C       -3.263766    1.059306   -1.301094
H       -4.384365   -0.143329    0.000058
H       -2.367423    1.678211   -1.350556
H       -4.140173    1.720140   -1.399016
H       -3.258603    0.399118   -2.175713
C       -3.263727    1.059215    1.301264
H       -2.367376    1.678105    1.350749
H       -4.140124    1.720052    1.399250
H       -3.258554    0.398965    2.175836
C       -1.829138   -2.452785   -0.000044
C       -3.103648   -1.801206   -0.000010
H       -1.493126   -2.932868    0.917675
H       -1.493148   -2.932817   -0.917797
H       -3.690854   -1.879348    0.911573
H       -3.690875   -1.879295   -0.911583

34
Pd-K-c_177, G=-1123.135917 a.u., freq(imag)=i303.80
C        4.383476   -1.173036   -0.000099
C        3.102876   -1.691550   -0.000137
C        1.838093   -1.038473   -0.000084
C        4.837410    0.165435    0.000004
C        1.665367    0.367365    0.000028
C        4.073510    1.313338    0.000096
C        2.669143    1.422079    0.000108
H        5.173891   -1.921954   -0.000159
H        3.039718   -2.777019   -0.000221
H        5.916648    0.298704    0.000012
H        4.613690    2.259081    0.000168
C        0.597192    2.277127    0.000181
H       -0.255054    2.943374    0.000236
C        1.937601    2.631451    0.000205
H        2.348844    3.632650    0.000282
N        0.420536    0.925611    0.000075
S        0.442946   -2.071056   -0.000163
Pd      -1.292636   -0.472662   -0.000036
C       -3.088744    1.154777    0.000101
C       -2.680506    1.825985   -1.311476
H       -4.178180    1.158781    0.000106
H       -1.603280    1.921844   -1.448637
H       -3.122871    2.834888   -1.353567
H       -3.072371    1.267436   -2.169296
C       -2.680494    1.825768    1.311786
H       -1.603267    1.921605    1.448951
H       -3.122859    2.834663    1.354049
H       -3.072349    1.267076    2.169517
C       -2.700298   -1.973811   -0.000165
C       -3.633215   -0.887781   -0.000075
H       -2.578676   -2.550210    0.915847
H       -2.578670   -2.550054   -0.916274
H       -4.201646   -0.726488    0.912243
H       -4.201644   -0.726331   -0.912366

36
Pd-K-c_178, G=-1124.305876 a.u., freq(imag)=i307.70
C       -3.403380   -1.180656   -0.390430
C       -2.073533   -0.801122   -0.227783
C       -1.747550    0.544153   -0.020836
C       -2.773751    1.543072    0.050098
C       -4.112967    1.142968   -0.100910
C       -4.414803   -0.200318   -0.319469
H       -4.915513    1.875840   -0.054080
H       -5.450444   -0.505352   -0.443970
C       -0.728977    2.437254    0.307798
H        0.101869    3.116543    0.454971
N       -0.503212    1.088310    0.132601
C       -2.073303    2.767322    0.269467
H       -2.495836    3.757469    0.382617
H       -3.661759   -2.220704   -0.570682
S       -0.704492   -1.955875   -0.276251
C       -0.790371   -2.691036    1.410720
H        0.078355   -3.342462    1.536570
H       -0.785132   -1.901182    2.163090
H       -1.706434   -3.281261    1.486658
Pd       1.106749   -0.369393   -0.107972
C        2.944465    1.227316    0.035719
C        2.577689    1.702428    1.441456
H        4.032950    1.237819   -0.004495
H        1.505061    1.789913    1.612663
H        3.036464    2.690222    1.608473
H        2.988275    1.026465    2.200512
C        2.476573    2.062891   -1.155051
H        1.395488    2.187450   -1.210077
H        2.936750    3.061507   -1.084000
H        2.815868    1.620325   -2.098712
C        2.515157   -1.844272   -0.374439
C        3.459566   -0.769032   -0.270595
H        2.356362   -2.294533   -1.353986
H        2.455357   -2.548459    0.456318
H        3.988315   -0.496192   -1.180283
H        4.079020   -0.751315    0.622473

40
Pd-K-c_179, G=-840.973047 a.u., freq(imag)=i288.43
C        3.143268   -0.965958   -0.234645
C        1.960519   -0.320338    0.129002
C        1.726080    1.047332    0.047944
C        2.793804    1.803472   -0.442833
C        4.005004    1.189163   -0.821142
C        4.203238   -0.184378   -0.721353
H        2.703083    2.879166   -0.542038
H        4.805432    1.816686   -1.200228
H        5.143870   -0.635219   -1.019913
C        0.099013    2.853576   -0.127526
H       -0.927551    3.117763    0.134808
H        0.754580    3.659095    0.229819
H        0.185041    2.783293   -1.213898
C        1.636314   -2.493778    0.453308
H        1.031135   -3.327583    0.772137
N        0.437265    1.553146    0.488140
C        0.434971    1.694222    1.974180
H        1.180077    2.433316    2.298453
H       -0.554310    2.021002    2.305270
H        0.664025    0.733281    2.438609
O        1.021925   -1.240508    0.560482
C        2.900055   -2.376548   -0.005535
H        3.592323   -3.192689   -0.159848
Pd      -1.055572   -0.441173    0.088982
C       -3.240375    0.445905   -0.551507
C       -2.664820    1.092097   -1.807699
H       -4.257213    0.143977   -0.793713
H       -1.650595    1.479282   -1.690535
H       -3.311082    1.940438   -2.077372
H       -2.672175    0.398073   -2.653598
C       -3.333862    1.284882    0.718943
H       -2.382934    1.709403    1.047159
H       -4.016205    2.124256    0.519743
H       -3.759425    0.712275    1.548701
C       -1.931841   -2.257856   -0.048502
C       -3.150846   -1.583440   -0.393241
H       -1.854571   -2.702972    0.945311
H       -1.400679   -2.796066   -0.835364
H       -3.941445   -1.608398    0.352264
H       -3.494468   -1.712481   -1.416139

34
Pd-K-c_180, G=-820.398078 a.u., freq(imag)=i264.78
C        4.094090   -1.713778   -0.000075
C        2.744803   -1.960296   -0.000096
C        1.625262   -1.050799   -0.000050
C        4.827243   -0.488685   -0.000002
C        1.837489    0.367925    0.000030
C        4.342823    0.791763    0.000067
C        2.974040    1.183100    0.000082
H        4.716544   -2.605669   -0.000122
H        2.428197   -2.999882   -0.000156
H        5.908337   -0.596862   -0.000003
H        5.066191    1.602852    0.000116
C        1.132403    2.463818    0.000144
H        0.347963    3.205225    0.000181
C        2.483944    2.537212    0.000155
H        3.082430    3.437425    0.000209
O        0.455969   -1.546517   -0.000083
O        0.715809    1.158407    0.000069
Pd      -1.347662   -0.464476   -0.000033
C       -3.280992    0.898230    0.000034
C       -2.844111    1.571317   -1.302878
H       -4.368838    0.894297    0.000028
H       -1.760047    1.698827   -1.404757
H       -3.289114    2.576332   -1.333228
H       -3.204690    1.026422   -2.180262
C       -2.844126    1.571167    1.303028
H       -1.760063    1.698662    1.404936
H       -3.289126    2.576180    1.333487
H       -3.204718    1.026173    2.180345
C       -2.580085   -2.054686   -0.000132
C       -3.649132   -1.082006   -0.000082
H       -2.379282   -2.608828    0.916838
H       -2.379271   -2.608723   -0.917163
H       -4.239101   -1.028722    0.911749
H       -4.239091   -1.028617   -0.911914

32
Pd-K-c_181, G=-781.908685 a.u., freq(imag)=i280.82
C        1.349013    2.380980    0.000084
C        2.702299    2.335661    0.000089
C        3.082939    0.937304    0.000045
C        1.877364    0.233565    0.000015
C        4.287071    0.210581    0.000027
C        1.722169   -1.162661   -0.000032
C        2.951512   -1.856866   -0.000048
C        4.184223   -1.180427   -0.000019
H        5.251916    0.707572    0.000049
H        0.637032    3.192370    0.000107
H        3.360966    3.193912    0.000121
H        5.094617   -1.775607   -0.000034
O        0.799868    1.110305    0.000039
O        0.544308   -1.760050   -0.000057
H        2.920541   -2.942541   -0.000084
Pd      -1.082158   -0.501346   -0.000022
C       -2.868593    1.040484    0.000022
C       -2.407616    1.701868   -1.300930
H       -3.956433    1.088462    0.000020
H       -1.321366    1.788135   -1.392517
H       -2.825508    2.719586   -1.345315
H       -2.777089    1.158410   -2.176905
C       -2.407625    1.701785    1.301019
H       -1.321375    1.788048    1.392618
H       -2.825520    2.719499    1.345468
H       -2.777102    1.158270    2.176957
C       -2.411361   -2.010767   -0.000074
C       -3.390976   -0.951310   -0.000043
H       -2.256289   -2.580130    0.915597
H       -2.256283   -2.580071   -0.915782
H       -3.972385   -0.828650    0.910948
H       -3.972379   -0.828592   -0.911031

32
Pd-K-c_182, G=-1166.671411 a.u., freq(imag)=i263.09
C       -1.527181    2.348561   -0.000126
C       -2.874201    2.308892   -0.000117
C       -3.261323    0.913096   -0.000048
C       -2.060416    0.191921   -0.000021
C       -4.473782    0.208073   -0.000009
C       -2.013279   -1.192305    0.000044
C       -3.214936   -1.891282    0.000084
C       -4.431320   -1.183929    0.000057
H       -5.422948    0.733623   -0.000029
H       -0.802155    3.146185   -0.000168
H       -3.530797    3.167869   -0.000154
H       -5.357687   -1.749021    0.000088
O       -0.984366    1.055198   -0.000067
H       -3.208795   -2.975792    0.000134
Cl      -0.456187   -2.016422    0.000075
Pd       1.149921    0.321277   -0.000016
C        3.387441   -0.645982    0.000055
C        3.088979   -1.374960   -1.308281
H        4.451582   -0.418201    0.000058
H        2.057358   -1.723395   -1.413601
H        3.732410   -2.265944   -1.341953
H        3.337238   -0.761819   -2.179569
C        3.088946   -1.374842    1.308448
H        2.057321   -1.723260    1.413778
H        3.732369   -2.265828    1.342213
H        3.337192   -0.761625    2.179687
C        2.100689    2.098899   -0.000085
C        3.338226    1.357647   -0.000036
H        1.807313    2.607679    0.919957
H        1.807337    2.607595   -0.920181
H        3.924455    1.429063    0.912814
H        3.924478    1.428980   -0.912877

32
Pd-K-c_183, G=-806.308661 a.u., freq(imag)=i247.96
C       -1.666526    2.307673   -0.000066
C       -3.003484    2.130224   -0.000077
C       -3.252599    0.701379   -0.000050
C       -1.985762    0.111740   -0.000023
C       -4.381209   -0.134579   -0.000044
C       -1.795652   -1.257326    0.000007
C       -2.898558   -2.090232    0.000013
C       -4.185595   -1.514102   -0.000013
H       -5.383092    0.281255   -0.000064
H       -1.023426    3.173080   -0.000077
H       -3.741377    2.920525   -0.000101
H       -5.046029   -2.175068   -0.000009
O       -0.996943    1.073678   -0.000033
H       -2.762506   -3.166251    0.000036
F       -0.510765   -1.739218    0.000031
Pd       1.102613    0.320082    0.000005
C        3.197640   -0.883576    0.000055
C        2.776974   -1.569215   -1.301298
H        4.284997   -0.830911    0.000072
H        1.702611   -1.771358   -1.380550
H        3.280104   -2.545535   -1.337574
H        3.093939   -1.004118   -2.182512
C        2.776937   -1.569158    1.301427
H        1.702572   -1.771301    1.380657
H        3.280069   -2.545475    1.337760
H        3.093876   -1.004021    2.182626
C        2.251849    1.966402   -0.000024
C        3.389667    1.064649    0.000012
H        2.030147    2.513086    0.918210
H        2.030166    2.513040   -0.918290
H        3.984044    1.084804    0.910970
H        3.984065    1.084759   -0.910934

36
Pd-K-c_184, G=-821.565718 a.u., freq(imag)=i267.95
C        1.558802   -2.461407   -0.000186
C        2.902692   -2.347268   -0.000128
C        3.216531   -0.932226   -0.000022
C        1.983904   -0.278971   -0.000026
C        4.388568   -0.157699    0.000072
C        1.820095    1.102287    0.000063
C        2.989957    1.860492    0.000156
C        4.249717    1.225087    0.000158
H        5.369098   -0.621305    0.000078
H        0.877007   -3.296582   -0.000273
H        3.603685   -3.170412   -0.000157
H        5.136820    1.850401    0.000232
O        0.952207   -1.199334   -0.000130
O        0.524417    1.578099    0.000054
H        2.948487    2.942952    0.000227
C        0.365167    3.006946    0.000116
H        0.815833    3.441424    0.897869
H        0.815893    3.441508   -0.897565
H       -0.707352    3.195738    0.000089
Pd      -1.113458   -0.408619   -0.000040
C       -3.247862    0.676350    0.000060
C       -2.906071    1.385695   -1.310609
H       -4.324966    0.521827    0.000078
H       -1.846212    1.629278   -1.436523
H       -3.461984    2.334039   -1.333656
H       -3.225714    0.800189   -2.177647
C       -2.906012    1.385562    1.310785
H       -1.846147    1.629130    1.436678
H       -3.461920    2.333906    1.333950
H       -3.225620    0.799971    2.177778
C       -2.146595   -2.137995   -0.000117
C       -3.341282   -1.329804   -0.000045
H       -1.882074   -2.662867    0.919329
H       -1.882115   -2.662763   -0.919636
H       -3.931136   -1.361240    0.912696
H       -3.931177   -1.361138   -0.912763

38
Pd-K-c_185, G=-1126.405549 a.u., freq(imag)=i255.77
C       -4.148105    1.569528    0.392007
C       -2.836989    1.713570   -0.013308
C       -1.823808    0.748665   -0.315426
C       -4.931351    0.408522    0.635483
C       -2.117240   -0.642788   -0.222889
C       -4.547147   -0.902314    0.517645
C       -3.268758   -1.380664    0.126787
H       -4.673164    2.507757    0.557235
H       -2.523042    2.746481   -0.111824
H       -5.955033    0.590502    0.951065
H       -5.288287   -1.664817    0.743463
C       -1.612168   -2.787916   -0.398693
H       -0.919956   -3.582817   -0.631669
C       -2.904638   -2.765324    0.005249
H       -3.543384   -3.616910    0.192236
O       -1.122714   -1.520818   -0.536713
P       -0.237088    1.253245   -0.960416
C       -0.206172    3.106345   -0.798489
H        0.784054    3.426234   -1.135968
H       -0.943462    3.584374   -1.451606
H       -0.347605    3.459334    0.228814
Pd       1.617863    0.186621   -0.032581
C        3.653740   -0.981417    0.248073
C        4.430057   -0.229810   -0.820974
H        4.318940   -1.304329    1.045316
H        3.798978    0.123918   -1.645060
H        5.177452   -0.908641   -1.257685
H        4.968411    0.628427   -0.408135
C        2.860840   -2.193858   -0.229348
H        2.131311   -1.979797   -1.028808
H        3.571694   -2.907856   -0.673252
H        2.348984   -2.702411    0.592705
C        1.926576    1.202349    1.721666
C        3.035465    0.285364    1.826582
H        1.054936    1.037237    2.352350
H        2.136432    2.247760    1.502345
H        2.928730   -0.526528    2.541438
H        4.028545    0.723861    1.789536

40
Pd-K-c_186, G=-1127.643684 a.u., freq(imag)=i224.16
C       -3.114875    1.516541   -0.000004
C       -1.976797    0.692292    0.000012
C       -2.015318   -0.701494    0.000102
C       -3.298182   -1.272417    0.000179
C       -4.455109   -0.477244    0.000166
C       -4.380401    0.914720    0.000075
H       -3.408052   -2.353246    0.000251
H       -5.426524   -0.961549    0.000228
H       -5.283414    1.517187    0.000065
C       -0.594474   -2.791656   -1.452072
H        0.271603   -3.460607   -1.475379
H       -1.505239   -3.396795   -1.402163
H       -0.607536   -2.204107   -2.374132
C       -1.267903    2.784664   -0.000144
H       -0.480640    3.522400   -0.000217
C       -0.594386   -2.791483    1.452439
H       -1.505155   -3.396626    1.402659
H        0.271691   -3.460432    1.475771
H       -0.607389   -2.203824    2.374430
O       -0.836859    1.462172   -0.000074
C       -2.615657    2.873035   -0.000107
H       -3.194437    3.786008   -0.000146
P       -0.465060   -1.662728    0.000112
Pd       1.378583   -0.206559   -0.000025
C        2.951119    1.519272   -0.000157
C        2.406371    2.080412    1.305284
H        4.032548    1.620352   -0.000184
H        1.320567    1.984144    1.421767
H        2.633957    3.157449    1.335146
H        2.888932    1.622993    2.174048
C        2.406315    2.080288   -1.305629
H        1.320507    1.984008   -1.422056
H        2.633904    3.157321   -1.335606
H        2.888838    1.622783   -2.174370
C        2.840885   -1.668205   -0.000019
C        3.713601   -0.536636   -0.000092
H        2.738765   -2.244444   -0.918065
H        2.738828   -2.244374    0.918079
H        4.251500   -0.317990   -0.917561
H        4.251559   -0.317917    0.917324

34
Pd-K-c_187, G=-1143.375194 a.u., freq(imag)=i255.34
C        4.354771   -1.452681   -0.000056
C        3.027306   -1.818172   -0.000061
C        1.828692   -1.031245   -0.000035
C        4.968893   -0.170080   -0.000023
C        1.891340    0.387580    0.000004
C        4.355868    1.055996    0.000013
C        2.958256    1.308336    0.000026
H        5.051400   -2.287634   -0.000082
H        2.839151   -2.888454   -0.000090
H        6.055427   -0.170667   -0.000028
H        4.993217    1.936316    0.000035
C        1.019287    2.425869    0.000065
H        0.175935    3.099024    0.000087
C        2.358695    2.614214    0.000064
H        2.880520    3.560869    0.000089
O        0.713007    1.091104    0.000028
S        0.359701   -1.914322   -0.000055
Pd      -1.486412   -0.429790   -0.000007
C       -3.194805    1.176069    0.000044
C       -2.692540    1.786509   -1.304703
H       -4.279389    1.246233    0.000049
H       -1.602600    1.771681   -1.422799
H       -3.005177    2.841373   -1.334626
H       -3.130822    1.291309   -2.176118
C       -2.692532    1.786436    1.304822
H       -1.602591    1.771593    1.422915
H       -3.005160    2.841302    1.334800
H       -3.130816    1.291194    2.176212
C       -2.878188   -1.930700   -0.000043
C       -3.819651   -0.848664   -0.000010
H       -2.736494   -2.498950    0.918146
H       -2.736501   -2.498899   -0.918265
H       -4.381389   -0.686243    0.915571
H       -4.381396   -0.686193   -0.915576

32
Pd-K-c_188, G=-1104.884274 a.u., freq(imag)=i316.63
C        1.693323    2.337982   -0.000055
C        3.036781    2.187189   -0.000095
C        3.307906    0.763733   -0.000097
C        2.056987    0.140791   -0.000057
C        4.453096   -0.049641   -0.000128
C        1.803739   -1.229500   -0.000044
C        2.974440   -2.009988   -0.000076
C        4.255449   -1.430119   -0.000117
H        5.450892    0.377968   -0.000160
H        1.037708    3.194307   -0.000039
H        3.759949    2.991615   -0.000120
H        5.120558   -2.088463   -0.000140
O        1.055481    1.105152   -0.000031
H        2.875343   -3.091394   -0.000069
S        0.160285   -1.864546    0.000007
Pd      -1.031018    0.327239    0.000029
C       -3.368436   -0.580122    0.000095
C       -3.150874   -1.348732    1.305187
H       -4.419155   -0.289476    0.000127
H       -2.172362   -1.826444    1.373807
H       -3.922653   -2.131008    1.372117
H       -3.275356   -0.697251    2.177436
C       -3.150951   -1.348743   -1.305003
H       -2.172443   -1.826455   -1.373677
H       -3.922735   -2.131019   -1.371881
H       -3.275486   -0.697268   -2.177249
C       -1.972849    2.137760    0.000042
C       -3.216778    1.404415    0.000081
H       -1.689857    2.656894   -0.917574
H       -1.689809    2.656907    0.917636
H       -3.808612    1.494720   -0.908368
H       -3.808561    1.494731    0.908561

36
Pd-K-c_189, G=-1144.556172 a.u., freq(imag)=i282.76
C       -1.621494    2.432808   -0.497523
C       -2.936279    2.380033   -0.199797
C       -3.244251    0.999825    0.113942
C       -2.039781    0.301625   -0.030843
C       -4.386270    0.281680    0.499719
C       -1.889592   -1.062692    0.184666
C       -3.037116   -1.757270    0.580399
C       -4.265153   -1.088078    0.728248
H       -5.342074    0.780610    0.623954
H       -0.954745    3.225670   -0.796781
H       -3.618839    3.218564   -0.204618
H       -5.136790   -1.657187    1.035215
O       -1.032845    1.165988   -0.409834
H       -2.973652   -2.822662    0.778941
S       -0.289949   -1.840678   -0.018077
C       -0.402689   -2.440776   -1.757298
H        0.551070   -2.919406   -1.993069
H       -1.203069   -3.179759   -1.826096
H       -0.585411   -1.612937   -2.444167
Pd       1.106353    0.397933   -0.072040
C        3.403159   -0.419257    0.491749
C        3.431081   -1.353929   -0.713209
H        4.426913   -0.084281    0.646964
H        2.484051   -1.864421   -0.898049
H        4.188170   -2.127094   -0.517140
H        3.730943   -0.834022   -1.628271
C        2.918820   -0.988336    1.821756
H        1.943350   -1.475759    1.770018
H        3.648550   -1.746591    2.141813
H        2.886860   -0.223925    2.604184
C        1.993488    2.214380   -0.138597
C        3.238332    1.566381    0.178215
H        1.516944    2.817134    0.636642
H        1.849863    2.580084   -1.157410
H        3.646288    1.794148    1.159695
H        3.977749    1.551501   -0.618622

38
Pd-K-c_190, G=-835.995107 a.u., freq(imag)=i300.78
C       -1.801133    2.817195   -0.018326
C       -0.679110    3.567403   -0.016228
C        0.006485    1.394733    0.012384
H       -0.551172    4.639065   -0.026038
N        0.403730    2.690472    0.006114
N       -1.372561    1.489868    0.000359
C        1.778455    3.194482   -0.026782
H        2.057282    3.466685   -1.048901
H        1.845120    4.078011    0.612099
H        2.458865    2.436287    0.346573
H       -2.835608    3.115657   -0.028289
C       -2.201644    0.348830    0.007013
C       -3.594465    0.443272    0.027074
N       -1.558751   -0.832495   -0.008277
C       -4.341046   -0.730451    0.028008
H       -4.089907    1.405471    0.043778
C       -2.292681   -1.961750   -0.006444
C       -3.681010   -1.958869    0.010155
H       -5.425163   -0.681640    0.043370
H       -1.738915   -2.891467   -0.019485
H       -4.223721   -2.897318    0.009938
Pd       0.597646   -0.732768   -0.009135
C        3.030858   -0.613948    0.028495
C        3.104561    0.085415    1.387608
H        3.895239   -1.275079    0.013750
H        2.288477    0.778785    1.592077
H        4.056429    0.635814    1.448573
H        3.113448   -0.650891    2.198320
C        3.148950    0.196291   -1.264029
H        2.354821    0.924545   -1.422058
H        4.113262    0.727864   -1.256857
H        3.160755   -0.469384   -2.133635
C        0.839129   -2.776130   -0.061205
C        2.245982   -2.543141   -0.053278
H        0.386115   -3.118044   -0.992617
H        0.387370   -3.174091    0.848239
H        2.785504   -2.745322   -0.974259
H        2.783179   -2.812542    0.851581

40
Pd-K-c_191, G=-912.209812 a.u., freq(imag)=i300.44
C       -2.274969    2.021023   -0.000372
C       -1.444194    3.106662   -0.000325
C       -0.079345    1.266125    0.007047
H       -1.666990    4.162323   -0.001195
N       -0.141133    2.624813    0.006519
N       -1.407963    0.914783    0.003394
C        1.002454    3.539048   -0.031546
H        1.147087    3.918042   -1.047399
H        0.811705    4.376729    0.643085
H        1.897204    3.016350    0.292978
C       -1.877838   -0.390841    0.003908
C       -3.270951   -0.610574    0.005845
N       -0.952480   -1.361502    0.000039
C       -3.686335   -1.952549    0.006258
C       -1.381873   -2.635071    0.000606
C       -2.736938   -2.967602    0.004097
H       -4.747114   -2.185724    0.007990
H       -0.617508   -3.402157   -0.002477
H       -3.030982   -4.011220    0.004364
C       -4.168430    0.527079    0.005892
H       -5.237074    0.338395    0.007877
C       -3.689717    1.797879    0.002382
H       -4.354697    2.654416    0.001357
Pd       1.092003   -0.628850   -0.005131
C        3.395453    0.179976    0.014684
C        3.264247    0.893848    1.361098
H        4.414633   -0.201590   -0.001136
H        2.289221    1.347221    1.541174
H        4.032230    1.681048    1.415543
H        3.460172    0.202961    2.187950
C        3.259883    0.980641   -1.281623
H        2.295368    1.469805   -1.412437
H        4.046860    1.750504   -1.298814
H        3.425213    0.338665   -2.153367
C        1.904476   -2.513862   -0.035928
C        3.186855   -1.883775   -0.036856
H        1.569626   -2.985048   -0.960872
H        1.586792   -3.014917    0.879302
H        3.761309   -1.942336   -0.957161
H        3.779195   -1.981060    0.868603

36
Pd-K-c_192, G=-797.465695 a.u., freq(imag)=i322.13
C       -2.523569    2.258642    0.010461
C       -2.331644   -0.231639    0.010100
C       -3.632649   -0.711890    0.026859
C       -1.606764    3.260706    0.009047
C       -0.454902    1.291846    0.006552
H       -1.731099    4.332701    0.010341
N       -0.355298    2.659757    0.011351
N       -1.806311    1.077414    0.009694
C        0.871052    3.441494   -0.066497
H        1.145235    3.642639   -1.107904
H        0.718185    4.393596    0.448767
H        1.685143    2.908203    0.418381
C       -2.135861   -2.406508   -0.010111
H       -1.634730   -3.364584   -0.026531
C       -3.497249   -2.125836    0.013269
H       -4.301772   -2.850379    0.019164
H       -3.601345    2.280448    0.020504
H       -4.550191   -0.138012    0.046357
N       -1.422032   -1.238573   -0.012950
Pd       0.565257   -0.679480   -0.011798
C        2.922734   -0.068134    0.030410
C        2.861672    0.659583    1.376798
H        3.907768   -0.535258    0.018635
H        1.926548    1.191811    1.553642
H        3.695722    1.378134    1.445863
H        2.984192   -0.051671    2.201942
C        2.885145    0.766282   -1.253388
H        1.967108    1.337251   -1.385240
H        3.737939    1.465798   -1.262045
H        2.992567    0.119558   -2.131949
C        1.186509   -2.644572   -0.048046
C        2.511159   -2.105528   -0.036593
H        0.811317   -3.076194   -0.974760
H        0.813284   -3.117353    0.859115
H        3.090971   -2.203589   -0.951280
H        3.093019   -2.253867    0.869870

38
Pd-K-c_193, G=-873.676876 a.u., freq(imag)=i319.73
C        2.663460    1.525499    0.003218
C        1.805379   -0.719429    0.002325
C        3.081591   -1.284669    0.004099
C        4.191957   -0.382690    0.006645
C        3.992417    0.981878    0.006717
C        2.047990    2.762617    0.005598
C        0.353910    1.205396    0.004324
H        5.209613   -0.765640    0.008363
H        4.833187    1.667074    0.008364
H        2.460302    3.759209    0.008293
N        0.673647    2.536505    0.009133
N        1.589756    0.630080    0.002163
C       -0.283904    3.631798   -0.036686
H        0.009478    4.407005    0.677513
H       -0.324012    4.070492   -1.039901
H       -1.271021    3.259790    0.229799
C        1.428062   -2.834958   -0.002304
H        0.843316   -3.745323   -0.005438
C        2.809264   -2.695844    0.001205
H        3.529621   -3.503704    0.001466
N        0.800137   -1.596643   -0.001867
Pd      -1.058179   -0.603594   -0.004166
C       -3.224238    0.501815    0.012879
C       -2.987661    1.289294   -1.278750
H       -4.287837    0.263832    0.003777
H       -1.973838    1.677603   -1.373027
H       -3.694385    2.134608   -1.320075
H       -3.183231    0.664617   -2.157865
C       -2.993972    1.228383    1.340609
H       -1.973979    1.591667    1.468309
H       -3.685415    2.084549    1.408871
H       -3.214307    0.570303    2.188972
C       -2.078055   -2.379777   -0.024717
C       -3.258145   -1.564524   -0.023283
H       -1.820757   -2.916107    0.887839
H       -1.808822   -2.896325   -0.945203
H       -3.859268   -1.581146    0.882657
H       -3.845517   -1.555516   -0.938355

35
Pd-K-c_194, G=-780.275311 a.u., freq(imag)=i300.74
C        1.389061    1.570502    0.000063
C        1.818303    2.912426    0.000116
C        0.657675    3.693215    0.000144
C       -0.423674    2.794969    0.000107
N        0.008858    1.514702    0.000058
H        2.841691    3.266999    0.000131
H        0.593549    4.774123    0.000186
H       -1.480204    3.032823    0.000115
C        2.128482    0.347974    0.000017
C        3.543068    0.285895    0.000017
N        1.406944   -0.817218   -0.000028
C        4.187076   -0.934821   -0.000029
H        4.104803    1.213468    0.000052
C        2.047958   -2.001265   -0.000072
C        3.427784   -2.116826   -0.000075
H        5.272977   -0.978474   -0.000029
H        1.417521   -2.882982   -0.000106
H        3.892366   -3.096715   -0.000111
Pd      -0.690922   -0.543837   -0.000022
C       -3.066756   -0.059921   -0.000010
C       -3.032800    0.729453   -1.310585
H       -4.025732   -0.576969   -0.000033
H       -2.153439    1.363728   -1.421298
H       -3.928534    1.369008   -1.359578
H       -3.072660    0.054309   -2.173260
C       -3.032808    0.729353    1.310626
H       -2.153445    1.363617    1.421394
H       -3.928540    1.368907    1.359661
H       -3.072677    0.054143    2.173250
C       -1.190602   -2.524996   -0.000097
C       -2.548511   -2.057893   -0.000084
H       -0.810810   -2.977589    0.916939
H       -0.810804   -2.977521   -0.917165
H       -3.119904   -2.222619    0.910210
H       -3.119898   -2.222551   -0.910394

35
Pd-K-c_195, G=-800.522056 a.u., freq(imag)=i289.30
C        1.333793   -2.920755   -0.000078
C        2.683630   -3.059004   -0.000055
C        3.234886   -1.739304   -0.000005
C        2.187858   -0.860050   -0.000000
O        1.007624   -1.582420   -0.000046
H        0.503113   -3.607694   -0.000116
H        3.230553   -3.991055   -0.000071
H        4.285512   -1.486508    0.000024
C        2.071721    0.589038    0.000038
C        3.226474    1.387524    0.000075
N        0.827431    1.131714    0.000036
C        3.100686    2.769819    0.000110
H        4.205434    0.921543    0.000075
C        0.727055    2.473027    0.000069
C        1.821703    3.329438    0.000106
H        3.984371    3.400241    0.000138
H       -0.278634    2.877479    0.000065
H        1.670416    4.403208    0.000132
Pd      -0.914330   -0.434978   -0.000024
C       -2.943566    0.919256    0.000003
C       -2.565468    1.594286   -1.318067
H       -4.030082    0.856111   -0.000003
H       -1.494890    1.749035   -1.465400
H       -3.053646    2.579589   -1.345311
H       -2.942885    1.025261   -2.173341
C       -2.565482    1.594214    1.318113
H       -1.494905    1.748948    1.465470
H       -3.053653    2.579519    1.345403
H       -2.942916    1.025146    2.173352
C       -2.172958   -2.017344   -0.000076
C       -3.261936   -1.081130   -0.000052
H       -1.975920   -2.571193    0.919800
H       -1.975915   -2.571139   -0.919983
H       -3.850077   -1.033141    0.912739
H       -3.850069   -1.033087   -0.912844

37
Pd-K-c_196, G=-876.711430 a.u., freq(imag)=i290.01
C        4.303980   -0.742051   -0.000144
C        3.018485   -1.307642   -0.000111
C        1.792240   -0.615474   -0.000065
C        4.653743    0.607261   -0.000138
C        1.480397    0.737763   -0.000038
C        3.835913    1.748352   -0.000099
C        2.443076    1.839177   -0.000054
H        5.129279   -1.450038   -0.000178
H        5.721802    0.806796   -0.000168
H        4.364853    2.699372   -0.000103
O        0.756943   -1.518257   -0.000044
N        0.213213    1.200815    0.000008
C        0.319987    2.571062    0.000021
H       -0.572295    3.184356    0.000056
C        1.318881   -2.790084   -0.000077
C        2.664204   -2.713417   -0.000118
H        3.352075   -3.547430   -0.000150
H        0.613373   -3.605943   -0.000066
C        1.634054    3.005147   -0.000015
H        1.979849    4.029684   -0.000013
Pd      -1.339419   -0.436915    0.000035
C       -3.470656    0.834840    0.000124
C       -3.104344    1.531259   -1.308863
H       -4.554648    0.731621    0.000161
H       -2.044429    1.773675   -1.405250
H       -3.671524    2.472477   -1.356443
H       -3.399979    0.934681   -2.177574
C       -3.104252    1.531224    1.309103
H       -2.044330    1.773638    1.405423
H       -3.671428    2.472442    1.356748
H       -3.399826    0.934624    2.177819
C       -2.542319   -2.056172    0.000053
C       -3.668791   -1.157832    0.000104
H       -2.331004   -2.607163    0.919087
H       -2.331066   -2.607137   -0.919012
H       -4.261492   -1.148867    0.911603
H       -4.261556   -1.148843   -0.911354

33
Pd-K-c_197, G=-761.994470 a.u., freq(imag)=i312.56
C        2.174992   -2.323483   -0.000275
C        3.502312   -2.049696   -0.000360
C        3.651710   -0.623303   -0.000294
C        2.395486   -0.074485   -0.000170
O        1.474505   -1.124484   -0.000156
H        1.574462   -3.217750   -0.000277
H        4.298277   -2.782140   -0.000460
H        4.578552   -0.068530   -0.000334
C        1.815574    1.235249   -0.000057
C        2.433582    2.492650   -0.000034
N        0.439844    1.377470    0.000051
C        1.394117    3.440032    0.000092
H        3.499533    2.684370   -0.000101
C        0.198389    2.716965    0.000140
H        1.492804    4.518458    0.000142
H       -0.813255    3.103357    0.000234
Pd      -0.637571   -0.505192    0.000019
C       -2.945339    0.322464    0.000219
C       -2.748236    1.090917   -1.309557
H       -3.989713    0.010308    0.000278
H       -1.765133    1.552457   -1.406927
H       -3.507752    1.886282   -1.359252
H       -2.907918    0.438563   -2.175418
C       -2.748050    1.090770    1.310054
H       -1.764931    1.552291    1.407343
H       -3.507553    1.886135    1.359941
H       -2.907620    0.438321    2.175864
C       -1.489114   -2.347241   -0.000031
C       -2.760397   -1.664251    0.000091
H       -1.188341   -2.858088    0.916603
H       -1.188458   -2.857981   -0.916764
H       -3.349840   -1.766632    0.908770
H       -3.349960   -1.766527   -0.908523

39
Pd-K-s_001, G=-853.166633 a.u., freq(imag)=i267.78
C        3.894309    0.222626    0.034123
C        3.240727    1.412623    0.039378
C        1.678743   -0.270267   -0.010919
N        2.937916   -0.783186    0.003533
H        4.952188    0.011385    0.048847
H        3.608902    2.424696    0.060308
C        0.878689    3.314960   -0.013516
C       -0.419457    3.706230   -0.016221
H        1.793252    3.884329   -0.015663
H       -0.847582    4.696786   -0.025642
N        0.820132    1.931757    0.003701
N        1.898909    1.071749    0.010249
N       -1.202566    2.559056    0.000201
C       -0.447529    1.422482    0.009097
C        3.285054   -2.206117   -0.003672
H        2.866859   -2.691468   -0.886025
H        4.371766   -2.293744   -0.031411
H        2.911725   -2.691334    0.899555
C       -2.665108    2.647939   -0.052711
H       -3.003937    2.726963   -1.089296
H       -3.108089    1.771696    0.409817
H       -2.978730    3.537098    0.498068
Pd      -0.316839   -0.827055   -0.013743
C       -3.052264   -0.573784   -1.245016
C       -2.673598   -1.298615    0.046553
H       -2.881857   -1.223210   -2.110714
H       -4.130621   -0.348073   -1.225441
H       -2.509445    0.352831   -1.425884
H       -3.280645   -2.201044    0.042698
C       -2.947802   -0.653500    1.405714
H       -2.376698    0.253145    1.607905
H       -4.021522   -0.416351    1.479721
H       -2.725928   -1.357578    2.215233
C        0.082045   -2.872920   -0.079671
C       -1.330783   -3.007812   -0.052838
H        0.633641   -3.142390    0.818416
H        0.594261   -3.078738   -1.017520
H       -1.783614   -3.376846    0.861870
H       -1.828243   -3.312307   -0.968250

41
Pd-K-s_002, G=-929.375986 a.u., freq(imag)=i271.34
C       -3.000667   -2.136157    0.007846
C       -3.119037   -0.767203    0.009332
C       -0.866445   -1.319567   -0.003025
N       -1.645136   -2.442204    0.000472
H       -3.759801   -2.902493    0.010729
C       -2.440952    1.959159    0.000790
C       -1.701545    3.115202    0.001144
H       -2.017423    4.146973    0.001969
N       -1.461000    0.971597    0.000210
N       -1.795152   -0.344138    0.003620
N       -0.360061    2.752955    0.005017
C       -0.176562    1.393248    0.002631
C       -1.132678   -3.814115   -0.000756
H       -1.978990   -4.501775   -0.010027
H       -0.523007   -3.985005   -0.889656
H       -0.536452   -3.992197    0.896066
C        0.707072    3.755422   -0.048286
H        0.400869    4.630254    0.529016
H        1.614684    3.342807    0.385107
H        0.898068    4.052759   -1.083404
C       -3.825436    1.556289    0.008237
H       -4.591097    2.323227    0.010152
C       -4.155322    0.235335    0.012454
H       -5.190927   -0.083616    0.017655
Pd       1.076762   -0.557785   -0.007500
C        3.087198    1.174771    1.369072
C        3.257904    0.469274    0.024704
H        3.289073    0.489376    2.199414
H        3.829587    1.985850    1.439651
H        2.095326    1.597706    1.532023
H        4.287036    0.117689    0.013127
C        3.094288    1.271741   -1.265048
H        2.115590    1.735775   -1.382421
H        3.860245    2.063267   -1.286844
H        3.267077    0.640356   -2.143424
C        1.970813   -2.426696   -0.043803
C        3.188403   -1.687314   -0.037214
H        1.678903   -2.918706   -0.969983
H        1.692815   -2.956713    0.865388
H        3.765435   -1.663634   -0.956515
H        3.779169   -1.707614    0.873297

23
Pd-K-s_003, G=-1321.249624 a.u., freq(imag)=i264.15
C       -3.018480    1.058365    0.000001
H       -3.851694    1.751622    0.000021
C       -3.215336   -0.253998   -0.000009
H       -4.206204   -0.692405    0.000000
Cl      -1.954616   -1.471451   -0.000041
Cl      -1.467012    1.848234   -0.000013
Pd       0.318885   -0.364092   -0.000001
C        2.143152    1.452701    1.308130
C        2.492180    0.749908    0.000028
H        2.431205    0.857025    2.179077
H        2.724129    2.385820    1.343964
H        1.089964    1.731082    1.412775
H        3.567123    0.582396    0.000041
C        2.143184    1.452704   -1.308080
H        1.089998    1.731085   -1.412751
H        2.724160    2.385824   -1.343897
H        2.431258    0.857031   -2.179022
C        1.382584   -2.091733    0.000013
C        2.566202   -1.271705    0.000029
H        1.115122   -2.614308   -0.919520
H        1.115096   -2.614309    0.919537
H        3.153962   -1.297691   -0.914092
H        3.153937   -1.297691    0.914166

29
Pd-K-s_004, G=-1474.865006 a.u., freq(imag)=i265.25
C       -3.397909    1.543347    0.166617
C       -2.274733    0.781364   -0.152670
C       -2.347935   -0.612093   -0.117653
C       -3.531477   -1.256530    0.234955
C       -4.654077   -0.490639    0.550348
C       -4.586921    0.902822    0.515772
H       -3.335266    2.625817    0.137676
H       -3.571039   -2.340322    0.257666
H       -5.578012   -0.989547    0.823850
H       -5.459197    1.499456    0.762030
Cl      -0.960005   -1.631396   -0.548463
Cl      -0.790889    1.623177   -0.595304
Pd       1.155594   -0.372521   -0.044654
C        2.490913    1.703599    1.443117
C        3.172923    0.940332    0.311508
H        2.621327    1.203245    2.407084
H        2.978702    2.686556    1.516578
H        1.423927    1.890528    1.288387
H        4.231694    0.880296    0.554384
C        3.063944    1.511348   -1.099427
H        2.039696    1.678797   -1.447611
H        3.563082    2.491241   -1.097788
H        3.579276    0.884683   -1.833026
C        2.319544   -1.986814    0.332610
C        3.404797   -1.056476    0.514363
H        2.308081   -2.598091   -0.570929
H        1.894050   -2.467052    1.214633
H        4.182727   -1.091341   -0.244217
H        3.774431   -0.960132    1.532179

23
Pd-K-s_005, G=-600.512855 a.u., freq(imag)=i256.90
C       -2.950815    1.069928    0.000258
H       -3.697272    1.852700    0.000657
C       -3.196601   -0.229968    0.000176
H       -4.168504   -0.702813    0.000489
F       -2.159022   -1.129945   -0.000364
F       -1.667556    1.529356   -0.000186
Pd       0.044263   -0.352400   -0.000123
C        1.806239    1.472506    1.300828
C        2.211835    0.778327    0.000187
H        2.106780    0.899770    2.182741
H        2.332952    2.436171    1.339039
H        0.736307    1.701080    1.378852
H        3.297695    0.694775    0.000637
C        1.807168    1.471811   -1.301106
H        0.737267    1.700215   -1.380055
H        2.333806    2.435513   -1.339414
H        2.108428    0.898654   -2.182500
C        1.155255   -2.021565    0.000309
C        2.328287   -1.167725    0.000658
H        0.902849   -2.555453   -0.918192
H        0.902211   -2.555342    0.918699
H        2.921553   -1.214868   -0.910304
H        2.920826   -1.214573    0.912108

29
Pd-K-s_006, G=-754.136608 a.u., freq(imag)=i255.86
C        3.257907    1.550301   -0.000259
C        2.137219    0.738014   -0.000139
C        2.258113   -0.643756    0.000008
C        3.494039   -1.263890    0.000039
C        4.633352   -0.452586   -0.000082
C        4.516050    0.939758   -0.000230
H        3.140012    2.628694   -0.000373
H        3.556027   -2.346911    0.000155
H        5.614079   -0.916200   -0.000060
H        5.406135    1.559914   -0.000323
F        0.878183    1.286612   -0.000161
F        1.105369   -1.408267    0.000124
Pd      -0.977889   -0.398052    0.000057
C       -2.513857    1.623526   -1.300604
C       -2.994602    0.978126   -0.000010
H       -2.873197    1.085940   -2.182731
H       -2.933402    2.638396   -1.340553
H       -1.425551    1.733790   -1.375700
H       -4.082843    1.020083   -0.000036
C       -2.513909    1.623660    1.300535
H       -1.425606    1.733928    1.375660
H       -2.933454    2.638534    1.340365
H       -2.873282    1.086166    2.182704
C       -2.271738   -1.926882    0.000239
C       -3.336628   -0.940569    0.000131
H       -2.085520   -2.487692    0.918441
H       -2.085518   -2.487894   -0.917840
H       -3.931325   -0.917740    0.911074
H       -3.931313   -0.917924   -0.910824

31
Pd-K-s_007, G=-590.144822 a.u., freq(imag)=i266.02
N        0.794133    1.864419    0.000183
C        2.072350    1.807010    0.000229
H        2.697772    2.704362    0.000325
C        2.751426    0.502671    0.000154
H        3.843762    0.485592    0.000197
N        2.069434   -0.582353    0.000042
C        0.173777    3.185744    0.000270
H       -0.465958    3.283311   -0.882138
H       -0.465972    3.283187    0.882682
H        0.912711    3.995312    0.000334
C        2.771725   -1.863269   -0.000027
H        2.473310   -2.432138    0.885335
H        2.473363   -2.432015   -0.885485
H        3.858963   -1.731955    0.000015
Pd      -0.054001   -0.382341   -0.000031
C       -2.365826    0.817398   -1.315790
C       -2.407655    0.044405   -0.000104
H       -2.461118    0.143745   -2.173150
H       -3.230609    1.497259   -1.340212
H       -1.467584    1.420372   -1.460372
H       -3.349033   -0.499616   -0.000189
C       -2.365946    0.817191    1.315707
H       -1.467721    1.420150    1.460461
H       -3.230736    1.497043    1.340160
H       -2.461307    0.143402    2.172952
C       -0.481549   -2.376318   -0.000209
C       -1.856102   -1.980635   -0.000239
H       -0.070136   -2.795380    0.918206
H       -0.070054   -2.795234   -0.918654
H       -2.416937   -2.149762    0.914454
H       -2.416854   -2.149617   -0.915010

37
Pd-K-s_008, G=-818.793425 a.u., freq(imag)=i272.99
C        0.153647    2.669482    0.000127
C       -0.668787    3.793003    0.000170
C       -2.046490    3.598391    0.000137
C       -2.538186    2.296491    0.000061
C       -1.648959    1.213667    0.000020
N       -0.308071    1.410017    0.000055
H       -2.730750    4.440999    0.000169
H        1.230147    2.787017    0.000152
H       -0.231652    4.785538    0.000228
H       -3.608508    2.136280    0.000036
C       -2.126285   -0.193236   -0.000064
C       -3.488073   -0.521509   -0.000117
N       -1.184862   -1.170281   -0.000089
C       -3.885829   -1.854565   -0.000193
H       -4.241655    0.255065   -0.000100
C       -1.574393   -2.457058   -0.000162
C       -2.909061   -2.846435   -0.000215
H       -4.940853   -2.109532   -0.000234
H       -0.787349   -3.199692   -0.000178
H       -3.163839   -3.900513   -0.000274
Pd       0.870969   -0.578626   -0.000007
C        2.957037    1.016430    1.325687
C        3.107601    0.269335    0.000091
H        3.202773    0.359779    2.166544
H        3.682568    1.843831    1.341781
H        1.967438    1.434301    1.515719
H        4.127597   -0.107664    0.000101
C        2.957107    1.016551   -1.325445
H        1.967517    1.434438   -1.515492
H        3.682637    1.843954   -1.341424
H        3.202888    0.359977   -2.166349
C        1.659491   -2.462740   -0.000073
C        2.938138   -1.830104   -0.000008
H        1.332008   -2.947209   -0.920624
H        1.331957   -2.947295    0.920414
H        3.520678   -1.888375   -0.914827
H        3.520627   -1.888459    0.914838

39
Pd-K-s_009, G=-895.015176 a.u., freq(imag)=i274.63
C        1.053651    3.575291   -0.000068
C        2.357674    3.128059    0.000021
C        2.613450    1.738799    0.000052
C        1.497765    0.859792   -0.000016
C        0.013300    2.629502   -0.000106
C        3.944712    1.205210    0.000157
C        1.727391   -0.564246   -0.000025
C        3.058338   -1.058855    0.000064
C        4.158731   -0.139003    0.000171
C        3.244854   -2.458681    0.000027
H        4.252412   -2.864650    0.000104
C        2.144562   -3.290493   -0.000117
C        0.861833   -2.720183   -0.000201
H        4.780336    1.898782    0.000226
H        0.815772    4.633460   -0.000113
H        3.189680    3.826560    0.000061
H       -1.017509    2.964742   -0.000157
H        5.167921   -0.539872    0.000254
H        2.247859   -4.370029   -0.000178
H       -0.016196   -3.354196   -0.000316
N        0.652305   -1.403875   -0.000143
N        0.212998    1.314201   -0.000080
Pd      -1.272069   -0.471412   -0.000058
C       -3.063240    1.447504   -1.322353
C       -3.341394    0.732510    0.000017
H       -3.397273    0.838940   -2.168963
H       -3.651316    2.377525   -1.343394
H       -2.018050    1.707397   -1.496898
H       -4.410508    0.533070    0.000047
C       -3.063158    1.447636    1.322337
H       -2.018015    1.707531    1.496802
H       -3.651273    2.377657    1.343296
H       -3.397232    0.839188    2.168982
C       -2.357820   -2.197743    0.000263
C       -3.515028   -1.360159    0.000317
H       -2.115736   -2.730750    0.920456
H       -2.115969   -2.731009   -0.919808
H       -4.100224   -1.325525    0.914673
H       -4.100355   -1.325768   -0.914090

37
Pd-K-s_010, G=-743.718826 a.u., freq(imag)=i268.55
C       -3.369697   -1.160707   -0.000002
C       -2.013384   -0.636599   -0.000002
C       -4.434029   -0.321969    0.000003
C       -1.832070    0.854287    0.000004
C       -3.032060    1.680861    0.000010
C       -4.263342    1.116895    0.000009
H       -5.441699   -0.726416    0.000003
H       -5.148577    1.745616    0.000013
N       -0.614223    1.310751    0.000005
N       -0.942091   -1.379517   -0.000008
H       -3.524616   -2.231792   -0.000007
H       -2.930253    2.758393    0.000015
C       -1.088373   -2.838999   -0.000016
H       -0.108524   -3.307463   -0.000024
H       -1.630943   -3.175259    0.891064
H       -1.630953   -3.175248   -0.891095
C       -0.416089    2.761881    0.000010
H       -0.862021    3.222071    0.890056
H        0.647229    2.987179    0.000009
H       -0.862024    3.222078   -0.890029
Pd       0.936673   -0.397343   -0.000003
C        2.631089    1.591226    1.327877
C        2.938712    0.898689    0.000005
H        3.027660    1.007534    2.164852
H        3.147528    2.562971    1.340028
H        1.573539    1.772636    1.525438
H        4.014675    0.741997    0.000006
C        2.631093    1.591238   -1.327861
H        1.573544    1.772648   -1.525424
H        3.147531    2.562984   -1.340000
H        3.027668    1.007555   -2.164840
C        2.100069   -2.081679   -0.000011
C        3.221277   -1.202331   -0.000005
H        1.872927   -2.620234   -0.920396
H        1.872925   -2.620244    0.920368
H        3.801229   -1.132301   -0.915517
H        3.801226   -1.132311    0.915510

35
Pd-K-s_011, G=-817.515936 a.u., freq(imag)=i249.78
C        2.862757   -1.455908   -0.000039
C        1.657349   -0.646623   -0.000019
C        4.076119   -0.836940   -0.000017
C        1.745720    0.781535    0.000023
C        3.062583    1.412819    0.000046
C        4.179699    0.637900    0.000027
C        2.748960    2.847299    0.000088
H        3.457112    3.664334    0.000115
C        1.394722    2.930788    0.000088
H        5.001352   -1.406677   -0.000030
H        5.175657    1.071751    0.000043
H        0.773305    3.815878    0.000113
N        0.764247    1.639820    0.000047
C        1.011390   -2.749717   -0.000080
H        0.274785   -3.539911   -0.000104
N        0.575163   -1.384477   -0.000042
C        2.364672   -2.834942   -0.000079
H        2.958661   -3.738264   -0.000104
Pd      -1.253766   -0.372420   -0.000013
C       -2.673371    1.707120   -1.304155
C       -3.131125    1.057642    0.000029
H       -3.048625    1.167939   -2.179171
H       -3.097326    2.721773   -1.338202
H       -1.587305    1.813214   -1.393313
H       -4.218233    1.051674    0.000029
C       -2.673372    1.707040    1.304254
H       -1.587306    1.813127    1.393419
H       -3.097324    2.721692    1.338361
H       -3.048628    1.167807    2.179236
C       -2.518079   -1.959987   -0.000064
C       -3.557704   -0.963080   -0.000033
H       -2.341050   -2.519986    0.918129
H       -2.341050   -2.519928   -0.918291
H       -4.139300   -0.875125    0.913707
H       -4.139301   -0.875068   -0.913767

37
Pd-K-s_012, G=-856.474251 a.u., freq(imag)=i299.64
C        4.151795   -0.896816   -0.000161
C        2.848370   -1.404072   -0.000055
C        1.629894   -0.630289   -0.000045
C        4.581011    0.436067   -0.000279
C        1.448980    0.757975   -0.000135
C        3.838362    1.624317   -0.000325
C        2.451445    1.801333   -0.000264
H        4.945869   -1.642930   -0.000150
H        5.660655    0.570256   -0.000346
H        4.427852    2.540777   -0.000422
C        0.364604    2.644281   -0.000212
H       -0.500156    3.297581   -0.000213
C        1.695562    3.015040   -0.000310
H        2.091269    4.022297   -0.000404
N        0.199754    1.276912   -0.000106
C        2.408963   -2.767508    0.000066
H        3.039236   -3.647024    0.000095
C        1.029081   -2.738516    0.000138
H        0.340320   -3.573954    0.000235
N        0.552520   -1.448506    0.000071
Pd      -1.271173   -0.439171    0.000100
C       -2.957795    1.602541   -1.305567
C       -3.288103    0.875405    0.000118
H       -3.225425    0.991492   -2.175100
H       -3.559167    2.524002   -1.359559
H       -1.906081    1.875605   -1.400213
H       -4.370553    0.752645    0.000187
C       -2.957650    1.602731    1.305661
H       -1.905925    1.875808    1.400151
H       -3.559015    2.524201    1.359585
H       -3.225185    0.991809    2.175313
C       -2.434502   -2.105538    0.000288
C       -3.530324   -1.172188    0.000284
H       -2.238749   -2.663455    0.916116
H       -2.238857   -2.663588   -0.915482
H       -4.123056   -1.120476    0.910507
H       -4.123164   -1.120611   -0.909875

39
Pd-K-s_013, G=-782.596371 a.u., freq(imag)=i301.15
C       -4.322053   -0.852744    0.465786
C       -3.012395   -1.317677    0.386636
C       -1.794349   -0.684311    0.009399
C       -4.848514    0.394762    0.142632
C       -1.627844    0.790582   -0.085692
C       -4.100176    1.498989   -0.269424
C       -2.724585    1.667805   -0.355507
H       -5.042041   -1.596961    0.805121
H       -5.926266    0.517768    0.210668
H       -4.677143    2.383031   -0.540016
N       -0.376189    1.229965    0.004553
N       -0.688980   -1.393354   -0.225206
C       -0.780327   -2.842546   -0.290612
H       -0.852002   -3.307749    0.706323
H       -1.657053   -3.158594   -0.871715
H        0.106747   -3.243115   -0.780766
H       -2.900885   -2.357659    0.672885
H       -2.430028    2.656359   -0.688261
C       -0.168780    2.669125   -0.038928
H       -0.348496    3.091593   -1.041303
H       -0.828535    3.197570    0.664376
H        0.858534    2.906900    0.231941
Pd       1.119505   -0.390818   -0.059403
C        2.720114    1.535177    1.546549
C        3.116413    0.925331    0.198496
H        3.045014    0.878200    2.361917
H        3.242606    2.496506    1.679335
H        1.651602    1.704964    1.675922
H        4.191201    0.766401    0.280523
C        2.950289    1.741618   -1.086483
H        1.919017    1.953952   -1.364416
H        3.480784    2.701926   -0.979763
H        3.412221    1.211326   -1.927604
C        2.302989   -2.075099   -0.118020
C        3.385095   -1.161820    0.052022
H        2.174224   -2.535032   -1.097726
H        2.027290   -2.710367    0.722944
H        4.044891   -1.008095   -0.798005
H        3.892030   -1.162726    1.013582

39
Pd-K-s_014, G=-669.871538 a.u., freq(imag)=i274.30
C        1.944642    1.731266    0.329651
H        2.491489    2.653808    0.533301
C        2.582501    0.569764    0.398093
H        3.641198    0.540178    0.657341
N        0.561905    1.882778   -0.054661
N        1.970973   -0.715857    0.130357
C       -0.067088    2.869653    0.860114
H        0.439883    3.843825    0.798512
H       -1.115563    3.008142    0.590327
H       -0.006044    2.506985    1.888394
C        2.274111   -1.614471    1.284198
H        1.880987   -2.611592    1.083390
H        3.359851   -1.688608    1.435278
H        1.811443   -1.214070    2.187653
C        0.544319    2.421928   -1.446937
H       -0.483585    2.623823   -1.752319
H        1.116803    3.358156   -1.513799
H        0.979969    1.688660   -2.127756
C        2.584009   -1.284877   -1.107394
H        3.673073   -1.371156   -0.992790
H        2.169712   -2.277608   -1.291562
H        2.362647   -0.635231   -1.955318
Pd      -0.235152   -0.438270   -0.059790
C       -2.785093    0.919163   -0.951280
C       -2.647876   -0.137890    0.133929
H       -2.769846    0.477570   -1.952989
H       -3.762329    1.410553   -0.831071
H       -2.022448    1.694074   -0.905358
H       -3.538061   -0.757002    0.063075
C       -2.545421    0.319100    1.583365
H       -1.687308    0.960790    1.792467
H       -3.451543    0.894334    1.828143
H       -2.510143   -0.533143    2.269329
C       -0.590942   -2.428344   -0.386202
C       -1.976152   -2.095094   -0.345602
H       -0.188168   -3.007068    0.443826
H       -0.145024   -2.647010   -1.356918
H       -2.540392   -2.470396    0.502488
H       -2.521802   -2.077218   -1.284773

45
Pd-K-s_015, G=-823.472441 a.u., freq(imag)=i275.11
C       -3.342457   -1.061475   -0.274688
C       -2.055281   -0.539827   -0.077555
C       -1.882406    0.846972    0.020572
C       -3.008204    1.678270   -0.091738
C       -4.278734    1.153673   -0.305427
C       -4.449011   -0.227264   -0.392183
H       -3.488728   -2.134075   -0.342471
H       -2.897385    2.752966   -0.006509
H       -5.129681    1.821688   -0.394572
H       -5.433790   -0.655168   -0.550818
C       -0.509550    1.740320    1.765654
H        0.467043    2.155805    2.019275
H       -1.285052    2.469231    2.037531
H       -0.666166    0.829450    2.346665
C       -1.062999   -2.320896    1.238776
H       -0.219235   -3.009036    1.302708
H       -1.082481   -1.688652    2.128184
H       -1.989649   -2.905278    1.198009
N       -0.565093    1.420790    0.308095
N       -0.912485   -1.464846    0.024274
C       -0.863282   -2.329227   -1.196314
H       -0.010723   -3.004099   -1.127268
H       -1.771580   -2.933452   -1.295972
H       -0.756559   -1.697202   -2.079490
C       -0.335018    2.659284   -0.477800
H       -0.981268    3.484202   -0.154214
H        0.697441    2.983463   -0.349782
H       -0.519330    2.459915   -1.535319
Pd       1.036633   -0.370946    0.056674
C        3.082743    1.845526    0.698999
C        3.117994    0.820783   -0.423915
H        3.471601    1.426110    1.632658
H        3.741190    2.683267    0.423991
H        2.097151    2.260579    0.899712
H        4.164273    0.555305   -0.548683
C        2.618196    1.210783   -1.810523
H        1.565211    1.492455   -1.856588
H        3.204428    2.076896   -2.155030
H        2.786285    0.403126   -2.530045
C        2.169918   -2.057973    0.361512
C        3.304576   -1.238550    0.108523
H        1.917624   -2.810562   -0.383436
H        1.968412   -2.348350    1.393042
H        3.838794   -1.420708   -0.818791
H        3.931187   -0.958340    0.950269

23
Pd-K-s_016, G=-551.301932 a.u., freq(imag)=i254.36
C        3.039313   -0.304683    0.000076
H        4.071412   -0.680441    0.000091
C        2.764461    1.198246    0.000122
H        3.610664    1.901201    0.000172
O        2.091437   -1.078975    0.000022
O        1.606713    1.574698    0.000103
Pd       0.039706   -0.330865   -0.000010
C       -1.785328    1.446671   -1.301966
C       -2.142149    0.728429   -0.000036
H       -2.048582    0.852643   -2.182044
H       -2.377297    2.371876   -1.342057
H       -0.734142    1.744840   -1.379456
H       -3.220448    0.580759   -0.000074
C       -1.785406    1.446574    1.301968
H       -0.734225    1.744738    1.379544
H       -2.377377    2.371777    1.342093
H       -2.048713    0.852481    2.181987
C       -0.990627   -2.055979   -0.000104
C       -2.191789   -1.245994   -0.000111
H       -0.719019   -2.581292    0.916915
H       -0.718962   -2.581226   -0.917144
H       -2.782943   -1.301502    0.911198
H       -2.782885   -1.301434   -0.911462

29
Pd-K-s_017, G=-704.901948 a.u., freq(imag)=i258.52
C       -3.162560    1.614011    0.000023
C       -1.946125    0.821038    0.000009
C       -2.076638   -0.717633   -0.000038
C       -3.396772   -1.308208   -0.000067
C       -4.474932   -0.484586   -0.000051
C       -4.358147    0.975905   -0.000006
H       -3.069827    2.694916    0.000056
H       -3.479978   -2.389902   -0.000100
H       -5.475546   -0.907069   -0.000071
H       -5.278978    1.551825    0.000004
O       -0.805467    1.292531    0.000032
O       -1.029609   -1.385436   -0.000050
Pd       0.875656   -0.389790   -0.000004
C        2.449647    1.627642    1.301437
C        2.887703    0.953641    0.000050
H        2.772343    1.063539    2.181728
H        2.938469    2.611220    1.346510
H        1.372115    1.806085    1.372124
H        3.975917    0.940062    0.000060
C        2.449668    1.627717   -1.301304
H        1.372137    1.806164   -1.371999
H        2.938492    2.611297   -1.346314
H        2.772378    1.063664   -2.181622
C        2.117272   -1.967244   -0.000039
C        3.199765   -1.004596   -0.000002
H        1.921446   -2.526048   -0.916398
H        1.921430   -2.526100    0.916286
H        3.793365   -0.976069   -0.910851
H        3.793350   -0.976120    0.910859

31
Pd-K-s_018, G=-743.826816 a.u., freq(imag)=i288.21
C        4.333987   -0.992428   -0.000004
C        3.020687   -1.453545   -0.000015
C        1.786891   -0.763167   -0.000007
C        4.824393    0.312754    0.000017
C        1.620242    0.713706    0.000015
C        4.063508    1.484532    0.000034
C        2.684675    1.652264    0.000033
H        5.088612   -1.777533   -0.000014
H        5.904965    0.430594    0.000022
H        4.633268    2.412665    0.000050
H        2.887194   -2.532979   -0.000032
H        2.321210    2.677484    0.000048
O        0.711633   -1.475720   -0.000021
O        0.418549    1.155728    0.000019
Pd      -1.078649   -0.433675   -0.000010
C       -2.532528    1.724044   -1.294538
C       -2.983027    1.038241    0.000008
H       -2.826482    1.148079   -2.179036
H       -3.032618    2.702518   -1.360584
H       -1.454525    1.896438   -1.331183
H       -4.072304    1.071727    0.000006
C       -2.532535    1.724005    1.294577
H       -1.454532    1.896397    1.331234
H       -3.032624    2.702477    1.360651
H       -2.826494    1.148014    2.179057
C       -2.393369   -1.954466   -0.000036
C       -3.399961   -0.908096   -0.000022
H       -2.262023   -2.535766    0.913441
H       -2.262019   -2.535738   -0.913530
H       -3.996509   -0.831234    0.907151
H       -3.996505   -0.831206   -0.907197

31
Pd-K-s_019, G=-631.042654 a.u., freq(imag)=i267.65
C        2.812628    0.088756   -0.392174
H        3.819821   -0.197771   -0.675491
C        2.404409    1.355605   -0.374253
H        3.070786    2.170540   -0.640261
O        1.941240   -0.959091   -0.134346
C        0.940014    3.011903    0.469137
H        1.427904    3.750288   -0.175375
H       -0.130198    3.211805    0.502944
H        1.364999    3.051156    1.476866
C        2.534208   -2.064107    0.590020
H        3.444549   -2.382186    0.073213
H        2.763350   -1.762114    1.615967
H        1.805532   -2.872942    0.580090
O        1.100409    1.692160   -0.092981
Pd      -0.198662   -0.401936   -0.035399
C       -2.156151    1.286200   -1.245398
C       -2.454628    0.426100   -0.016429
H       -2.332629    0.733670   -2.173149
H       -2.855828    2.134550   -1.234542
H       -1.143968    1.699398   -1.279736
H       -3.500250    0.135058   -0.093301
C       -2.271648    1.058962    1.361965
H       -1.258443    1.418317    1.565466
H       -2.945119    1.925504    1.429257
H       -2.552009    0.366411    2.161210
C       -1.016211   -2.240416   -0.105764
C       -2.296989   -1.579157   -0.140979
H       -0.738467   -2.761764    0.811864
H       -0.651090   -2.705331   -1.022943
H       -2.925554   -1.722905    0.734198
H       -2.831912   -1.630278   -1.086084

33
Pd-K-s_020, G=-782.257806 a.u., freq(imag)=i263.36
C       -2.388062   -0.398146   -0.000035
C       -3.518344   -1.163469   -0.000068
C       -3.102512   -2.534190   -0.000092
C       -1.748473   -2.542610   -0.000073
O       -1.279329   -1.236668   -0.000037
H       -4.534518   -0.795871   -0.000074
H       -3.744303   -3.403795   -0.000120
H       -0.993180   -3.310938   -0.000079
C       -2.140159    1.017732   -0.000001
C       -2.956365    2.114391    0.000015
O       -0.818876    1.427691    0.000020
C       -2.105215    3.264087    0.000048
H       -4.036993    2.106943    0.000006
C       -0.826974    2.809572    0.000050
H       -2.415317    4.299390    0.000068
H        0.140333    3.285022    0.000069
Pd       0.806730   -0.449510   -0.000000
C        2.588854    1.375808    1.308497
C        2.942647    0.668558    0.000045
H        2.894464    0.788827    2.179564
H        3.150402    2.320581    1.338691
H        1.529513    1.627816    1.420869
H        4.022281    0.531783    0.000053
C        2.588881    1.375860   -1.308387
H        1.529543    1.627871   -1.420771
H        3.150430    2.320635   -1.338531
H        2.894510    0.788914   -2.179471
C        1.872009   -2.155346   -0.000022
C        3.053719   -1.324987    0.000007
H        1.619786   -2.686862   -0.919380
H        1.619766   -2.686897    0.919311
H        3.644652   -1.353845   -0.912259
H        3.644634   -1.353880    0.912284

35
Pd-K-s_021, G=-858.474191 a.u., freq(imag)=i254.48
C        1.155535   -2.750067    0.000094
C        2.505235   -2.752343    0.000025
C        2.950122   -1.372306   -0.000127
C        1.775101   -0.618669   -0.000138
C        4.200714   -0.710967   -0.000246
C        1.811664    0.759341   -0.000256
C        3.044179    1.424063   -0.000372
C        4.246138    0.677767   -0.000368
C        2.691724    2.828285   -0.000466
H        3.367950    3.671840   -0.000569
C        1.340589    2.899110   -0.000400
H        5.120484   -1.286472   -0.000240
H        0.400625   -3.519410    0.000198
H        3.127576   -3.636749    0.000074
H        5.203163    1.189122   -0.000459
H        0.641589    3.720773   -0.000431
O        0.662233   -1.432413   -0.000009
O        0.758651    1.630875   -0.000269
Pd      -1.299782   -0.391966    0.000130
C       -2.765065    1.645071   -1.303287
C       -3.248207    1.007190    0.000233
H       -3.154928    1.122192   -2.181283
H       -3.153471    2.672919   -1.332863
H       -1.675094    1.719908   -1.396457
H       -4.335470    1.056415    0.000355
C       -2.764764    1.645309    1.303524
H       -1.674772    1.720177    1.396422
H       -3.153175    2.673158    1.333007
H       -3.154413    1.122584    2.181706
C       -2.599630   -1.928984    0.000443
C       -3.645582   -0.926483    0.000469
H       -2.424935   -2.490653    0.919460
H       -2.425158   -2.490839   -0.918503
H       -4.236678   -0.879974    0.912346
H       -4.236901   -0.880161   -0.911274

37
Pd-K-s_022, G=-784.654126 a.u., freq(imag)=i266.93
C       -3.025867    1.593471    0.244667
C       -1.940515    0.808011   -0.133539
C       -2.057760   -0.593236   -0.113981
C       -3.241750   -1.197059    0.293807
C       -4.329073   -0.400489    0.670490
C       -4.221588    0.985365    0.643276
H       -2.952385    2.674487    0.233200
H       -3.332675   -2.276495    0.318826
H       -5.252875   -0.875533    0.983598
H       -5.061874    1.607037    0.934542
O       -0.711798    1.313927   -0.526782
O       -0.933099   -1.307222   -0.530830
C       -1.103028   -2.699828   -0.862002
H       -0.187280   -3.003687   -1.366789
H       -1.253213   -3.298337    0.041634
H       -1.953869   -2.809828   -1.539116
C       -0.672830    2.690336   -0.939411
H        0.306363    2.846689   -1.390675
H       -1.454619    2.882210   -1.680080
H       -0.792924    3.361080   -0.082451
Pd       1.009077   -0.391829   -0.040189
C        2.232285    1.746283    1.400127
C        2.992831    0.893730    0.383978
H        2.265665    1.303573    2.400077
H        2.735605    2.722250    1.458155
H        1.186572    1.935790    1.142242
H        4.020450    0.839366    0.737585
C        3.044971    1.383978   -1.061720
H        2.066157    1.491451   -1.539862
H        3.520696    2.375115   -1.067306
H        3.655317    0.725318   -1.686726
C        2.115565   -2.008360    0.424482
C        3.191165   -1.085543    0.692289
H        2.189290   -2.631340   -0.468384
H        1.626632   -2.488427    1.273610
H        4.039505   -1.144332    0.015013
H        3.464629   -0.965827    1.737722

33
Pd-K-s_023, G=-1239.492256 a.u., freq(imag)=i267.05
C       -3.715892    1.432342   -0.000078
C       -2.273776    1.169539   -0.000042
C       -2.615510   -0.300177   -0.000081
C       -4.026196    0.090661   -0.000113
H       -4.953921   -0.468941   -0.000151
H       -4.306983    2.340538   -0.000077
P       -1.419739   -1.465722   -0.000069
P       -0.691299    1.715777    0.000015
C       -2.087458   -3.185415   -0.000120
H       -1.738986   -3.721000   -0.888596
H       -1.739060   -3.721024    0.888370
H       -3.180405   -3.165157   -0.000166
C       -0.665943    3.571013    0.000052
H       -0.138416    3.936447    0.886905
H       -0.138387    3.936483   -0.886770
H       -1.682484    3.972852    0.000043
Pd       0.724203   -0.456622    0.000013
C        2.771902    1.351196    1.309072
C        2.977507    0.600325    0.000094
H        2.835926    0.687465    2.177259
H        3.585678    2.086076    1.408342
H        1.824655    1.889692    1.363987
H        4.003827    0.243764    0.000121
C        2.771981    1.351231   -1.308876
H        1.824734    1.889720   -1.363839
H        3.585758    2.086120   -1.408071
H        2.836069    0.687525   -2.177077
C        1.666671   -2.311263    0.000006
C        2.873592   -1.548396    0.000056
H        1.381106   -2.821658   -0.918424
H        1.381051   -2.821692    0.918400
H        3.455414   -1.554861   -0.916478
H        3.455360   -1.554894    0.916623

39
Pd-K-s_024, G=-1243.166495 a.u., freq(imag)=i280.26
C        1.519128    2.330287   -0.226669
H        1.764878    3.388079   -0.332604
C        2.486710    1.405976   -0.252957
H        3.531997    1.691408   -0.379682
P       -0.241688    1.874677    0.026521
P        2.088664   -0.368437   -0.073736
C        3.117137   -0.925245    1.351538
H        3.028205   -2.010127    1.464643
H        4.171578   -0.673803    1.195343
H        2.766662   -0.449440    2.271436
C        2.897523   -1.155426   -1.531720
H        3.959496   -0.891384   -1.578908
H        2.809124   -2.243603   -1.457934
H        2.404380   -0.827407   -2.450800
C       -0.623427    2.774072    1.601429
H       -0.324298    3.825417    1.534185
H       -1.696256    2.728676    1.809540
H       -0.090987    2.303531    2.432658
C       -1.103574    2.907185   -1.244699
H       -2.186808    2.837945   -1.105886
H       -0.808432    3.958602   -1.160661
H       -0.859629    2.547731   -2.248556
Pd      -0.231596   -0.592822    0.067696
C       -2.820269   -0.524191   -1.535130
C       -2.713781   -0.990039   -0.089306
H       -2.465021   -1.287900   -2.235104
H       -3.881139   -0.344930   -1.769969
H       -2.274720    0.399321   -1.738379
H       -3.358551   -1.858665    0.012877
C       -3.147996   -0.014484    0.998925
H       -2.777548    0.998351    0.833688
H       -4.247460    0.030743    1.013615
H       -2.829462   -0.334099    1.996731
C        0.001880   -2.664609    0.309997
C       -1.427108   -2.678380    0.299403
H        0.505912   -2.814535    1.263685
H        0.516385   -3.090711   -0.549500
H       -1.930991   -2.846938    1.246512
H       -1.895895   -3.150948   -0.557594

45
Pd-K-s_025, G=-1396.775074 a.u., freq(imag)=i282.30
C        3.568473   -0.947502   -0.197025
C        2.255686   -0.464129   -0.080004
C        2.022866    0.924547   -0.039395
C        3.116020    1.801586   -0.117302
C        4.415634    1.312839   -0.238910
C        4.643390   -0.064838   -0.278319
H        3.759919   -2.016742   -0.227997
H        2.960740    2.876023   -0.082433
H        5.249629    2.005391   -0.301542
H        5.654427   -0.449442   -0.372156
C        0.192980    2.967749   -1.024738
H       -0.777395    3.462082   -0.920144
H        0.976973    3.709357   -0.843320
H        0.285066    2.598591   -2.050307
C        1.025526   -2.741796   -1.427779
H        0.261708   -3.524170   -1.390122
H        0.895606   -2.171300   -2.351508
H        2.012443   -3.215368   -1.436807
C        1.195597   -2.705244    1.471110
H        0.431996   -3.485679    1.543446
H        2.176740   -3.181056    1.373927
H        1.176843   -2.113047    2.390139
C        0.380125    2.399975    1.809998
H        1.199160    3.125876    1.837850
H       -0.559643    2.919302    2.017147
H        0.541754    1.655018    2.594344
P        0.297542    1.553745    0.163888
P        0.832683   -1.621334    0.024129
Pd      -1.159463   -0.416395    0.060954
C       -3.084760    1.160625   -1.695321
C       -3.374613    0.745670   -0.258882
H       -3.220387    0.326734   -2.392327
H       -3.802415    1.942496   -1.989603
H       -2.079643    1.560906   -1.841741
H       -4.414657    0.432845   -0.222500
C       -3.222121    1.807105    0.824841
H       -2.308879    2.394256    0.720395
H       -4.073029    2.502274    0.760994
H       -3.237253    1.377547    1.832153
C       -2.226998   -2.218093    0.234170
C       -3.377204   -1.374920    0.152519
H       -1.970610   -2.637652    1.205884
H       -2.019735   -2.869477   -0.612866
H       -3.937401   -1.201746    1.066673
H       -3.983628   -1.476460   -0.741511

23
Pd-K-s_026, G=-1197.250130 a.u., freq(imag)=i265.91
C       -2.703709    1.303243    0.000014
C       -3.068546   -0.097684   -0.000073
S       -1.158985    1.866212    0.000079
S       -1.998003   -1.350380   -0.000120
H       -3.521987    2.023499    0.000037
H       -4.131037   -0.341159   -0.000110
Pd       0.161127   -0.361862   -0.000017
C        2.201498    1.370388    1.311089
C        2.434995    0.630456    0.000090
H        2.347566    0.719589    2.178646
H        2.955365    2.169290    1.378924
H        1.221578    1.845492    1.398813
H        3.470477    0.300737    0.000094
C        2.201557    1.370537   -1.310836
H        1.221640    1.845651   -1.398550
H        2.955426    2.169447   -1.378546
H        2.347663    0.719838   -2.178460
C        1.088934   -2.204477   -0.000100
C        2.321913   -1.476736   -0.000032
H        0.782420   -2.705389   -0.918611
H        0.782380   -2.705492    0.918342
H        2.904332   -1.511697   -0.916147
H        2.904293   -1.511800    0.916103

29
Pd-K-s_027, G=-1350.849945 a.u., freq(imag)=i272.44
C       -2.248159   -0.654267   -0.000020
C       -2.091537    0.824895   -0.000007
C       -3.279974    1.630898   -0.000009
C       -4.514748    1.049493   -0.000022
C       -4.662329   -0.382607   -0.000035
C       -3.571977   -1.204678   -0.000034
H       -3.166459    2.709522    0.000000
H       -5.405831    1.669682   -0.000024
H       -5.660923   -0.808635   -0.000045
H       -3.683244   -2.283791   -0.000043
S       -0.935348   -1.702854   -0.000017
S       -0.588633    1.564351    0.000008
Pd       1.021643   -0.386308    0.000005
C        2.765429    1.658984    1.310007
C        3.108477    0.959138    0.000025
H        3.001458    1.035765    2.178295
H        3.393145    2.560043    1.381654
H        1.725338    1.982871    1.393010
H        4.183485    0.799015    0.000030
C        2.765445    1.658998   -1.309954
H        1.725355    1.982885   -1.392966
H        3.393161    2.560057   -1.381584
H        3.001485    1.035788   -2.178246
C        2.234304   -2.055638    0.000003
C        3.332461   -1.135567    0.000015
H        2.014359   -2.600803   -0.918010
H        2.014347   -2.600813    0.918008
H        3.914044   -1.076633   -0.915470
H        3.914032   -1.076643    0.915509

31
Pd-K-s_028, G=-1389.777568 a.u., freq(imag)=i307.88
C        4.607419   -0.937378    0.000060
C        3.284123   -1.376276    0.000065
C        2.050137   -0.690222    0.000033
C        5.103357    0.363719    0.000019
C        1.890327    0.761427   -0.000016
C        4.343735    1.533833   -0.000026
C        2.960577    1.688904   -0.000041
H        5.350782   -1.732051    0.000092
H        6.184482    0.478913    0.000023
H        4.905837    2.465656   -0.000055
H        3.173076   -2.458466    0.000101
H        2.625477    2.723236   -0.000079
S        0.667504   -1.737613    0.000056
S        0.318624    1.472665   -0.000048
Pd      -1.240922   -0.398411    0.000005
C       -2.975376    1.724995   -1.301328
C       -3.300346    0.991867   -0.000046
H       -3.169715    1.092566   -2.175086
H       -3.631840    2.606010   -1.385824
H       -1.941739    2.070091   -1.362213
H       -4.380660    0.852430   -0.000048
C       -2.975390    1.725073    1.301194
H       -1.941753    2.070173    1.362069
H       -3.631854    2.606093    1.385630
H       -3.169738    1.092696    2.174989
C       -2.483127   -2.051469    0.000052
C       -3.540217   -1.078494    0.000016
H       -2.300245   -2.611367    0.916131
H       -2.300237   -2.611425   -0.915989
H       -4.129410   -1.007165    0.911090
H       -4.129400   -1.007222   -0.911068

31
Pd-K-s_029, G=-1277.031440 a.u., freq(imag)=i270.70
C        2.408021    1.582089   -0.270174
C        2.929304    0.352271   -0.261844
S        0.679556    1.936098   -0.434733
S        1.969381   -1.140103   -0.400092
C        0.485199    3.234969    0.851098
H        1.193814    4.041256    0.646746
H       -0.529592    3.626749    0.757108
H        0.644165    2.829093    1.851429
C        2.556548   -2.046027    1.089369
H        2.312346   -1.499398    2.000755
H        2.063809   -3.020471    1.083415
H        3.635868   -2.192418    1.002287
H        3.061326    2.451807   -0.252108
H        4.006380    0.202423   -0.249370
Pd      -0.341545   -0.461217   -0.101205
C       -2.731157    0.992353   -1.175668
C       -2.709534    0.176762    0.111617
H       -2.803842    0.352512   -2.060820
H       -3.636328    1.618179   -1.159567
H       -1.873852    1.654248   -1.307382
H       -3.674286   -0.319070    0.179584
C       -2.494446    0.900394    1.434064
H       -1.571155    1.480236    1.483025
H       -3.333876    1.597888    1.578082
H       -2.506341    0.206255    2.280225
C       -0.958241   -2.425898   -0.077353
C       -2.282103   -1.894726    0.015116
H       -0.533817   -2.893544    0.810796
H       -0.642113   -2.863913   -1.023686
H       -2.796207   -2.036907    0.961047
H       -2.909757   -1.987982   -0.866259

37
Pd-K-s_030, G=-1430.642453 a.u., freq(imag)=i278.24
C       -2.049249    0.831272   -0.145821
C       -2.214922   -0.561614   -0.244791
C       -3.458822   -1.093758   -0.604243
C       -4.542307   -0.246900   -0.839927
C       -4.381610    1.135520   -0.740389
C       -3.138009    1.672605   -0.405693
H       -3.574420   -2.168593   -0.707755
H       -5.503353   -0.668552   -1.117271
H       -5.217077    1.799266   -0.940012
H       -3.005215    2.749070   -0.355404
S       -0.469243    1.594134    0.255292
S       -0.864368   -1.725343    0.018033
C       -0.687475    1.935460    2.051004
H       -0.818527    1.012331    2.617497
H        0.212691    2.452733    2.390713
H       -1.550748    2.590195    2.185733
C       -1.126176   -2.216115    1.772855
H       -2.105184   -2.692338    1.859272
H       -0.345802   -2.940849    2.016446
H       -1.059237   -1.356208    2.439950
Pd       1.140239   -0.392904   -0.072205
C        3.118814    1.656023    0.922276
C        3.206052    0.938281   -0.419576
H        3.427577    1.014078    1.753598
H        3.814568    2.507980    0.898367
H        2.126811    2.053928    1.141880
H        4.262279    0.758915   -0.602812
C        2.657873    1.655036   -1.647501
H        1.628788    2.002026   -1.538508
H        3.285469    2.540735   -1.828907
H        2.721071    1.030418   -2.544318
C        2.300594   -2.066950   -0.351223
C        3.394189   -1.152765   -0.492397
H        1.933326   -2.574577   -1.242347
H        2.239031   -2.655284    0.564727
H        3.822261   -1.067472   -1.486872
H        4.118771   -1.131465    0.316783

23
Pd-K-t_031, G=-960.886588 a.u., freq(imag)=i253.93
C       -3.169829    0.313890   -0.000110
H       -4.233331    0.114667   -0.000134
C       -2.661138    1.537076   -0.000127
H       -3.245148    2.449536   -0.000166
F       -1.323353    1.765015   -0.000096
Cl      -2.183487   -1.138204   -0.000047
Pd       0.189894   -0.323378    0.000015
C        1.992140    1.445068    1.301512
C        2.363606    0.736287    0.000061
H        2.269806    0.858508    2.181780
H        2.561445    2.384676    1.338894
H        0.934132    1.721001    1.382329
H        3.442333    0.592778    0.000109
C        1.992243    1.444982   -1.301466
H        0.934241    1.720909   -1.382385
H        2.561550    2.384589   -1.338865
H        2.269979    0.858365   -2.181674
C        1.217759   -2.061114    0.000101
C        2.414208   -1.246220    0.000124
H        0.948841   -2.584901   -0.918334
H        0.948771   -2.584851    0.918543
H        3.003935   -1.297712   -0.912287
H        3.003864   -1.297659    0.912584

23
Pd-K-t_032, G=-899.129966 a.u., freq(imag)=i269.52
C        2.949643    0.438169    0.000063
H        4.037322    0.394794    0.000080
C        2.407143    1.653132    0.000092
H        2.893962    2.618373    0.000131
F        1.018545    1.802703    0.000073
S        2.123981   -1.113248   -0.000001
Pd      -0.109894   -0.344894   -0.000013
C       -1.957410    1.451415   -1.296230
C       -2.228777    0.690460   -0.000016
H       -2.131145    0.823029   -2.176154
H       -2.654401    2.302292   -1.357015
H       -0.944248    1.858114   -1.357909
H       -3.280587    0.410187   -0.000041
C       -1.957451    1.451340    1.296250
H       -0.944292    1.858037    1.357985
H       -2.654445    2.302213    1.357062
H       -2.131214    0.822903    2.176132
C       -0.950609   -2.194633   -0.000078
C       -2.170894   -1.429019   -0.000074
H       -0.656880   -2.705002    0.915663
H       -0.656854   -2.704950   -0.915839
H       -2.761287   -1.446234    0.912543
H       -2.761262   -1.446184   -0.912708

27
Pd-K-t_033, G=-938.786981 a.u., freq(imag)=i247.56
C       -2.784140    0.987196   -0.245659
H       -3.862428    1.042580   -0.362017
C       -2.096321    2.105961   -0.048561
H       -2.509794    3.105748    0.017135
F       -0.744088    2.109065    0.092547
S       -2.052316   -0.624660   -0.451039
C       -2.745150   -1.505802    1.010452
H       -2.367022   -2.529533    0.964677
H       -2.436385   -1.025398    1.939115
H       -3.833914   -1.520367    0.922587
Pd       0.294641   -0.264010   -0.096714
C        2.192154    1.020934    1.568959
C        2.545128    0.447031    0.200556
H        2.290795    0.275265    2.363108
H        2.908530    1.827309    1.784825
H        1.194193    1.470096    1.627418
H        3.568469    0.082855    0.241975
C        2.420783    1.379472   -0.999777
H        1.436306    1.847814   -1.109613
H        3.140491    2.199264   -0.858462
H        2.677680    0.876759   -1.936544
C        0.983271   -2.168027   -0.321658
C        2.281490   -1.575552   -0.121237
H        0.711854   -2.495173   -1.324996
H        0.564150   -2.771505    0.483458
H        2.933639   -1.551479   -0.990236
H        2.780530   -1.824110    0.811648

27
Pd-K-t_034, G=-570.732314 a.u., freq(imag)=i247.22
C        2.724729   -0.801707   -0.000098
H        3.816074   -0.841608   -0.000125
C        1.941721   -2.069257   -0.000130
H        2.491382   -3.021714   -0.000180
N        2.080839    0.308570   -0.000040
O        0.717970   -2.049067   -0.000100
C        2.824505    1.566241   -0.000010
H        2.534577    2.140835   -0.884806
H        2.534605    2.140778    0.884832
H        3.907118    1.404935   -0.000033
Pd      -0.042154    0.219911    0.000008
C       -2.257237   -1.069756    1.303610
C       -2.392396   -0.285827    0.000050
H       -2.338699   -0.419991    2.180252
H       -3.093560   -1.782463    1.348002
H       -1.337789   -1.656855    1.381183
H       -3.377825    0.173990    0.000094
C       -2.257305   -1.069649   -1.303583
H       -1.337860   -1.656741   -1.381252
H       -3.093630   -1.782353   -1.347989
H       -2.338814   -0.419812   -2.180167
C       -0.561505    2.174846    0.000103
C       -1.923122    1.695773    0.000121
H       -0.179464    2.625245   -0.916764
H       -0.179413    2.625169    0.916985
H       -2.486809    1.871666   -0.912341
H       -2.486758    1.871587    0.912631

31
Pd-K-t_035, G=-876.747499 a.u., freq(imag)=i247.20
C       -2.635853    1.225428    0.103747
H       -3.677950    1.514914    0.208718
C       -1.628117    2.275915    0.045583
H       -1.988577    3.310174    0.059776
N       -0.365736    2.030374   -0.033986
C       -3.512156   -1.536220    0.085332
H       -3.517042   -2.192975   -0.790670
H       -3.392541   -2.159813    0.977970
H       -4.463737   -1.001205    0.142683
C        0.522325    3.185059   -0.149866
H        1.332137    3.111461    0.580975
H        0.975645    3.200156   -1.147246
H       -0.008197    4.132574    0.003587
P       -2.110357   -0.354901   -0.033514
Pd       0.201197   -0.423323   -0.050268
C        2.491339    0.519540    1.460616
C        2.575947   -0.214291    0.129088
H        2.446029   -0.184829    2.297109
H        3.414949    1.106683    1.584050
H        1.648535    1.207813    1.550724
H        3.416702   -0.899221    0.192760
C        2.725934    0.570224   -1.165920
H        1.903203    1.253180   -1.381448
H        3.645971    1.171463   -1.097067
H        2.844566   -0.101062   -2.022133
C        0.363042   -2.494476   -0.126207
C        1.759242   -2.248502   -0.013836
H       -0.035229   -2.801681   -1.092115
H       -0.161671   -2.897223    0.738571
H        2.371526   -2.399741   -0.897162
H        2.235895   -2.482961    0.932643

27
Pd-K-t_036, G=-893.696010 a.u., freq(imag)=i267.83
C        2.377311   -1.723290    0.000192
H        3.142153   -2.499382    0.000274
C        2.842409   -0.340203    0.000062
H        3.920456   -0.163554    0.000054
N        2.017581    0.650374   -0.000041
C        2.569162    2.003642   -0.000167
H        2.204384    2.533556   -0.885172
H        2.204367    2.533728    0.884728
H        3.663782    2.001570   -0.000156
S        0.795316   -2.137549    0.000219
Pd      -0.098330    0.294586   -0.000027
C       -2.415576   -1.035621    1.311136
C       -2.500076   -0.259106   -0.000010
H       -2.445859   -0.369921    2.179352
H       -3.302026   -1.684149    1.371677
H       -1.537674   -1.678267    1.403949
H       -3.469640    0.232882   -0.000075
C       -2.415528   -1.035876   -1.311002
H       -1.537629   -1.678551   -1.403651
H       -3.301983   -1.684406   -1.371456
H       -2.445766   -0.370344   -2.179349
C       -0.688368    2.251206   -0.000219
C       -2.035152    1.756755   -0.000193
H       -0.309858    2.699970   -0.918801
H       -0.309885    2.700141    0.918291
H       -2.602419    1.909364   -0.914130
H       -2.602448    1.909536    0.913697

27
Pd-K-t_037, G=-955.892222 a.u., freq(imag)=i270.21
C       -2.484618   -1.667340    0.017816
H       -3.179539   -2.490245    0.017163
C       -2.767502   -0.343231    0.000923
H       -3.836661   -0.105721    0.009516
N       -1.915724    0.700365   -0.033337
C       -2.480532    2.033692    0.005304
H       -2.217536    2.574561    0.928094
H       -2.137234    2.647562   -0.839934
H       -3.578296    1.997120   -0.046533
Cl      -0.775747   -2.167847    0.006748
Pd       0.125942    0.338920   -0.006611
C        2.366332   -1.078352   -1.309521
C        2.433434   -0.290197   -0.001731
H        2.380960   -0.410189   -2.177668
H        3.258559   -1.721059   -1.378125
H        1.487592   -1.720072   -1.396155
H        3.399914    0.210539   -0.002275
C        2.371355   -1.088098    1.299938
H        1.489789   -1.725584    1.387988
H        3.260577   -1.735929    1.357615
H        2.395368   -0.426440    2.172878
C        0.648723    2.306100    0.018429
C        1.983614    1.785296    0.019075
H        0.261378    2.743973    0.937406
H        0.272396    2.765313   -0.894591
H        2.557296    1.893581    0.935731
H        2.565064    1.915900   -0.889740

27
Pd-K-t_038, G=-595.522365 a.u., freq(imag)=i265.53
C       -1.953689    2.079656    0.088855
H       -2.347640    3.082428    0.109529
C       -2.587136    0.894200    0.010175
H       -3.678597    0.928689    0.079728
N       -2.004025   -0.318746   -0.187303
C       -2.808809   -1.492383    0.077126
H       -2.464873   -2.335953   -0.532540
H       -2.786982   -1.818124    1.133003
H       -3.863155   -1.308658   -0.184219
F       -0.540326    2.066041    0.016639
Pd       0.040974   -0.262037   -0.041788
C        2.237686    1.067153    1.308281
C        2.340038    0.251763    0.019798
H        2.260429    0.422790    2.193847
H        3.106891    1.740759    1.369631
H        1.339323    1.687885    1.356160
H        3.304927   -0.252592    0.031817
C        2.269024    1.049759   -1.283212
H        1.383776    1.687766   -1.352970
H        3.151416    1.706533   -1.341761
H        2.292171    0.393093   -2.159547
C        0.440904   -2.243346    0.054664
C        1.805564   -1.774374    0.070417
H        0.070865   -2.722191   -0.851410
H        0.022239   -2.646538    0.976407
H        2.398030   -1.969806   -0.820403
H        2.355994   -1.900110    0.999738

35
Pd-K-t_039, G=-630.178171 a.u., freq(imag)=i316.93
C       -1.423960    2.134369   -0.185105
H       -1.714559    3.189348   -0.261471
C       -2.424572    1.216238   -0.181797
H       -3.475774    1.453807   -0.319113
N       -0.107744    1.842976   -0.122894
N       -2.096314   -0.194524    0.008773
C        0.758826    2.960121    0.193033
H        1.757812    2.830371   -0.239025
H        0.355521    3.902584   -0.213421
H        0.899097    3.120963    1.278939
C       -2.702319   -1.002299   -1.077705
H       -2.500741   -2.066357   -0.925930
H       -3.792313   -0.849613   -1.094298
H       -2.285463   -0.680276   -2.032981
C       -2.614189   -0.666067    1.320083
H       -3.706898   -0.541325    1.359823
H       -2.372096   -1.723204    1.469714
H       -2.160783   -0.068982    2.111934
Pd       0.087163   -0.318792    0.003469
C        2.725609    0.386896    1.261854
C        2.524957   -0.375375   -0.048305
H        2.698946   -0.303524    2.113429
H        3.724133    0.853321    1.255845
H        1.989032    1.167381    1.441645
H        3.339465   -1.098909   -0.080484
C        2.624514    0.391293   -1.369150
H        1.857090    1.154251   -1.497062
H        3.615068    0.870707   -1.429082
H        2.551787   -0.301064   -2.216539
C        0.145141   -2.379966    0.040959
C        1.568095   -2.215340    0.011479
H       -0.333182   -2.766852   -0.859024
H       -0.305705   -2.726218    0.972003
H        2.072745   -2.515356   -0.903747
H        2.113135   -2.474992    0.916055

31
Pd-K-t_040, G=-610.771369 a.u., freq(imag)=i278.43
C       -2.167597    1.604108    0.474523
H       -2.748217    2.448349    0.828779
C       -2.643115    0.359575    0.255463
H       -3.695584    0.183450    0.496754
N       -1.929185   -0.678481   -0.268710
C       -2.570628   -1.977731   -0.227897
H       -2.129350   -2.642543   -0.978567
H       -2.494286   -2.487300    0.750774
H       -3.642776   -1.887815   -0.463182
O       -0.795928    1.861128    0.257964
C       -0.592792    3.004367   -0.573985
H       -1.095526    3.877874   -0.137721
H        0.481445    3.199624   -0.613575
H       -0.984891    2.832978   -1.584079
Pd       0.094396   -0.416849   -0.029326
C        2.169972    1.123533    1.330084
C        2.383214    0.226376    0.111322
H        2.194463    0.535587    2.254734
H        2.995780    1.851359    1.385797
H        1.229763    1.679618    1.312599
H        3.353691   -0.248606    0.248613
C        2.416936    0.902577   -1.257047
H        1.489580    1.419823   -1.516425
H        3.229172    1.647126   -1.278549
H        2.621486    0.174573   -2.050133
C        0.609823   -2.385858    0.038361
C        1.933184   -1.846962    0.182022
H        0.342633   -2.856512   -0.906982
H        0.129601   -2.825481    0.911824
H        2.616358   -1.995083   -0.650807
H        2.402163   -1.931512    1.159346

35
Pd-K-t_041, G=-916.832300 a.u., freq(imag)=i313.63
C        2.271108    1.610698    0.000056
H        2.987408    2.441095    0.000125
C        2.771062    0.327460   -0.000010
H        3.842604    0.152692   -0.000025
N        0.979264    1.961007    0.000038
C        0.649989    3.370987    0.000127
H        0.063963    3.657943    0.885287
H        1.563255    3.983601    0.000141
H        0.063925    3.658040   -0.884975
C        1.995322   -2.094726    1.424261
H        1.392749   -3.009916    1.406605
H        3.054239   -2.376190    1.385251
H        1.809119   -1.568620    2.365047
C        1.995240   -2.094219   -1.425062
H        3.054179   -2.375628   -1.386252
H        1.392728   -3.009454   -1.407677
H        1.808911   -1.567793   -2.365644
P        1.576650   -0.970678   -0.000186
Pd      -0.458271    0.433360   -0.000003
C       -1.797486   -1.998017    1.301338
C       -2.231586   -1.325244    0.000255
H       -2.076288   -1.397594    2.174965
H       -2.310662   -2.968862    1.399115
H       -0.723706   -2.175802    1.353741
H       -3.319607   -1.379984    0.000261
C       -1.797505   -1.998473   -1.300598
H       -0.723752   -2.176452   -1.352862
H       -2.310836   -2.969262   -1.398124
H       -2.076135   -1.398266   -2.174429
C       -2.012904    1.807387   -0.000026
C       -2.875055    0.668590    0.000021
H       -1.926397    2.387798   -0.917050
H       -1.926427    2.387888    0.916943
H       -3.436233    0.478263   -0.911490
H       -3.436279    0.478398    0.911531

31
Pd-K-t_042, G=-933.773829 a.u., freq(imag)=i295.22
C        2.532311   -1.086506    0.671318
H        3.334222   -1.722087    1.024376
C        2.697251    0.253437    0.436771
H        3.692692    0.671875    0.626743
N        1.766938    1.109157   -0.008767
C        2.133417    2.502432   -0.157701
H        1.807791    2.898832   -1.128506
H        1.689735    3.142869    0.621462
H        3.224518    2.628063   -0.102679
S        0.965553   -1.814679    0.357073
C        1.196235   -2.542910   -1.330595
H        1.982826   -3.299580   -1.273580
H        0.263332   -3.017584   -1.648561
H        1.480416   -1.759947   -2.036024
Pd      -0.198919    0.425113   -0.036988
C       -2.334703   -0.856946    1.633367
C       -2.499816   -0.407494    0.182200
H       -2.349578   -0.004026    2.321344
H       -3.181829   -1.507514    1.904547
H       -1.414533   -1.417038    1.809307
H       -3.510115   -0.009718    0.102815
C       -2.406372   -1.500397   -0.880683
H       -1.532721   -2.140066   -0.754895
H       -3.299235   -2.142579   -0.817392
H       -2.379569   -1.082886   -1.893611
C       -0.982447    2.280643   -0.417207
C       -2.249336    1.621689   -0.306859
H       -0.635709    2.574808   -1.407302
H       -0.682744    2.953677    0.384599
H       -2.819189    1.482515   -1.222503
H       -2.856683    1.882275    0.555852

31
Pd-K-t_043, G=-995.566944 a.u., freq(imag)=i250.27
C       -2.286450    1.661257    0.639010
H       -2.885726    2.416021    1.131746
C       -2.601103    0.369831    0.630478
H       -3.506018    0.063905    1.152806
N       -1.881426   -0.682030   -0.058762
C       -2.286099   -0.698289   -1.505338
H       -1.754123   -1.507467   -2.009660
H       -3.367210   -0.862177   -1.595866
H       -2.024179    0.252419   -1.969977
C       -2.243331   -1.989323    0.561464
H       -1.727885   -2.793618    0.036593
H       -1.946301   -1.990146    1.611632
H       -3.325564   -2.159321    0.489494
Cl      -0.866170    2.303238   -0.152664
Pd       0.324713   -0.326296    0.009260
C        2.426118    1.213497    1.259506
C        2.622903    0.365745    0.007860
H        2.571724    0.625963    2.170935
H        3.195989    1.999439    1.251661
H        1.458515    1.718747    1.320996
H        3.629689   -0.042331    0.050425
C        2.470184    1.038789   -1.352308
H        1.508943    1.535134   -1.512064
H        3.246351    1.814755   -1.427665
H        2.635574    0.334214   -2.172867
C        0.978094   -2.245288    0.167415
C        2.296677   -1.677504    0.146839
H        0.638390   -2.782240   -0.718869
H        0.604397   -2.640498    1.111762
H        2.887095   -1.860416   -0.746829
H        2.856470   -1.725894    1.076871

31
Pd-K-t_044, G=-635.207066 a.u., freq(imag)=i245.13
C        1.842302    2.158343    0.000074
H        2.248207    3.161918    0.000092
C        2.541584    1.033116    0.000081
H        3.629047    1.099247    0.000107
N        1.976915   -0.303942    0.000058
C        2.465486   -1.018750    1.220875
H        2.083976   -2.041162    1.211883
H        3.563256   -1.047519    1.233366
H        2.106421   -0.501711    2.111800
C        2.465563   -1.018741   -1.220733
H        2.084054   -2.041153   -1.211773
H        2.106553   -0.501696   -2.111677
H        3.563334   -1.047508   -1.233156
F        0.478254    2.154546    0.000043
Pd      -0.223735   -0.228529   -0.000010
C       -2.417052    1.054298   -1.302876
C       -2.556206    0.269855   -0.000075
H       -2.512758    0.407396   -2.179955
H       -3.240274    1.782396   -1.341948
H       -1.488409    1.627470   -1.388085
H       -3.542300   -0.188416   -0.000120
C       -2.417142    1.054247    1.302765
H       -1.488504    1.627414    1.388060
H       -3.240365    1.782345    1.341809
H       -2.512908    0.407311    2.179812
C       -0.718057   -2.189401   -0.000053
C       -2.081315   -1.712892   -0.000093
H       -0.335862   -2.639273    0.916801
H       -0.335799   -2.639249   -0.916893
H       -2.644799   -1.889646    0.912457
H       -2.644735   -1.889618   -0.912689

31
Pd-K-t_045, G=-610.802015 a.u., freq(imag)=i293.45
C        1.381311    2.199215    0.000040
H        1.663129    3.261572    0.000043
C        2.374365    1.278157    0.000088
H        3.435128    1.518114    0.000128
O        0.102682    1.936992   -0.000010
N        2.026970   -0.147011    0.000084
C        2.572416   -0.809547    1.211614
H        2.154042   -0.328766    2.096596
H        2.311624   -1.872121    1.210781
H        3.668490   -0.710871    1.235394
C        2.572507   -0.809563   -1.211397
H        2.154199   -0.328793   -2.096416
H        3.668584   -0.710885   -1.235096
H        2.311717   -1.872137   -1.210569
Pd      -0.135265   -0.192657   -0.000001
C       -2.529575    0.909874   -1.296372
C       -2.548865    0.096277   -0.000110
H       -2.482396    0.258921   -2.177440
H       -3.471227    1.477101   -1.362608
H       -1.700781    1.619701   -1.330976
H       -3.481240   -0.467746   -0.000144
C       -2.529688    0.909908    1.296133
H       -1.700898    1.619737    1.330790
H       -3.471347    1.477136    1.362272
H       -2.482586    0.258978    2.177222
C       -0.476573   -2.198703    0.000006
C       -1.873053   -1.813194   -0.000058
H       -0.082701   -2.648486    0.913323
H       -0.082623   -2.648507   -0.913267
H       -2.428154   -2.041065    0.907689
H       -2.428076   -2.041085   -0.907848

35
Pd-K-t_046, G=-650.467896 a.u., freq(imag)=i255.18
C       -1.800180    2.006595   -0.066157
H       -2.266555    2.986974   -0.106863
C       -2.536478    0.897556   -0.050808
H       -3.621380    0.978284   -0.082867
O       -0.433945    1.993844   -0.045929
N       -2.000606   -0.451232    0.007098
C       -2.511295   -1.208656   -1.175584
H       -2.140223   -0.744069   -2.090268
H       -2.166652   -2.242851   -1.122632
H       -3.609572   -1.201894   -1.185778
C        0.176421    3.298323    0.066668
H       -0.158790    3.938943   -0.754695
H       -0.075386    3.750434    1.030844
H        1.252231    3.149492   -0.002762
C       -2.495922   -1.100759    1.259174
H       -2.145661   -2.134010    1.296087
H       -2.117410   -0.553945    2.123918
H       -3.594017   -1.097223    1.280807
Pd       0.203473   -0.405942   -0.002683
C        2.515612    0.698777    1.305962
C        2.545189   -0.073971   -0.010437
H        2.617400    0.024873    2.162107
H        3.380885    1.378229    1.323178
H        1.619546    1.306097    1.459652
H        3.472786   -0.640931   -0.018616
C        2.498432    0.705117   -1.322990
H        1.603959    1.318839   -1.459606
H        3.368296    1.378413   -1.350507
H        2.582938    0.034474   -2.183605
C        0.523333   -2.415133    0.010388
C        1.914792   -2.070487   -0.000006
H        0.094376   -2.827500   -0.902689
H        0.103796   -2.815729    0.933195
H        2.462162   -2.269924   -0.917041
H        2.473879   -2.259955    0.912047

39
Pd-K-t_047, G=-956.521650 a.u., freq(imag)=i237.76
C       -1.604291    2.200818   -0.420297
H       -1.928247    3.212081   -0.682594
C       -2.460835    1.179889   -0.493179
H       -3.486059    1.369735   -0.807215
N       -0.241470    2.101057    0.046757
P       -1.945594   -0.508462   -0.090010
C        0.598536    3.019738   -0.758164
H        0.261862    4.062698   -0.657241
H        1.635844    2.959363   -0.423872
H        0.547233    2.736520   -1.812037
C       -0.216294    2.529841    1.474438
H        0.813916    2.533162    1.836108
H       -0.629151    3.542008    1.596378
H       -0.800542    1.832213    2.076840
C       -2.688118   -1.530940   -1.433374
H       -2.514865   -2.592510   -1.231377
H       -3.767939   -1.360592   -1.501827
H       -2.224444   -1.278436   -2.390989
C       -2.935889   -0.978889    1.395472
H       -4.007115   -0.844550    1.211963
H       -2.750756   -2.029565    1.640967
H       -2.640596   -0.366004    2.251434
Pd       0.392795   -0.507157    0.047610
C        3.008417    0.592049    0.987422
C        2.765704   -0.386428   -0.148470
H        3.007110    0.090265    1.960578
H        4.006310    1.039282    0.857264
H        2.289238    1.410788    1.023324
H        3.561281   -1.125010   -0.117164
C        2.686808    0.150925   -1.569209
H        1.879758    0.870067   -1.734545
H        3.630946    0.669554   -1.800027
H        2.577599   -0.658998   -2.297323
C        0.439627   -2.562070    0.380833
C        1.845192   -2.363614    0.298930
H       -0.056535   -3.069451   -0.444231
H       -0.006966   -2.729629    1.359752
H        2.351024   -2.738236   -0.584753
H        2.423578   -2.393907    1.216972

31
Pd-K-t_048, G=-933.782966 a.u., freq(imag)=i311.39
C       -1.962484    2.042793   -0.000168
H       -2.525769    2.975366   -0.000258
C       -2.659331    0.898870   -0.000213
H       -3.749450    0.868303   -0.000321
N       -2.021379   -0.419063   -0.000047
C       -2.464190   -1.154064   -1.214593
H       -2.048833   -2.164362   -1.213876
H       -3.562469   -1.220905   -1.239023
H       -2.119255   -0.615556   -2.098415
C       -2.464125   -1.153719    1.214738
H       -2.048735   -2.164004    1.214307
H       -2.119172   -0.614937    2.098385
H       -3.562402   -1.220585    1.239227
S       -0.225012    2.175810    0.000024
Pd       0.173889   -0.248790   -0.000030
C        2.716483    0.790647    1.305665
C        2.666773   -0.004141    0.000148
H        2.618041    0.130556    2.175443
H        3.702296    1.276845    1.379145
H        1.947589    1.560624    1.378177
H        3.566351   -0.618976    0.000188
C        2.716693    0.790798   -1.305267
H        1.947789    1.560761   -1.377827
H        3.702505    1.277034   -1.378517
H        2.618425    0.130803   -2.175138
C        0.540846   -2.279674   -0.000197
C        1.932351   -1.912608   -0.000047
H        0.138679   -2.715281   -0.915698
H        0.138523   -2.715478    0.915143
H        2.484436   -2.139313   -0.909330
H        2.484283   -2.139467    0.909289

35
Pd-K-t_049, G=-973.451330 a.u., freq(imag)=i272.79
C        2.186532    1.728995    0.136097
H        2.819762    2.612165    0.136870
C        2.722733    0.521493   -0.022286
H        3.801706    0.416953   -0.146191
N        1.990673   -0.733222   -0.014324
C        2.382423   -1.480831    1.222995
H        1.903380   -2.461109    1.219408
H        3.471403   -1.619031    1.259109
H        2.060895   -0.919938    2.101738
C        2.419988   -1.510547   -1.215637
H        1.952484   -2.495308   -1.196704
H        2.116957   -0.978308   -2.118838
H        3.510879   -1.639546   -1.218899
S        0.469644    1.990004    0.477160
C        0.083174    3.303780   -0.749094
H        0.175657    2.931417   -1.770617
H       -0.939864    3.632459   -0.555235
H        0.760079    4.145790   -0.585431
Pd      -0.248629   -0.446140   -0.010182
C       -2.724558    0.801703   -1.155308
C       -2.692338   -0.098117    0.073490
H       -2.752205    0.217932   -2.080883
H       -3.652460    1.392429   -1.119260
H       -1.889565    1.499998   -1.220305
H       -3.599772   -0.695736    0.038229
C       -2.670597    0.549269    1.454559
H       -1.893409    1.302397    1.589773
H       -3.642744    1.041311    1.608428
H       -2.563343   -0.195999    2.249324
C       -0.660968   -2.433565   -0.278256
C       -2.040447   -2.074666   -0.168869
H       -0.208419   -2.972384    0.554176
H       -0.289748   -2.715465   -1.263243
H       -2.553864   -2.374417    0.740321
H       -2.635533   -2.155762   -1.073798

27
Pd-K-t_050, G=-857.344613 a.u., freq(imag)=i238.22
C       -1.559535    2.336388    0.000141
H       -1.856839    3.395672    0.000232
C       -2.612739    1.326406   -0.000030
H       -3.655048    1.633486   -0.000066
O       -0.352527    2.056609    0.000187
P       -2.067986   -0.261848   -0.000155
C       -3.468624   -1.442282   -0.000372
H       -4.428009   -0.918947   -0.000336
H       -3.399797   -2.084248   -0.885828
H       -3.399865   -2.084497    0.884908
Pd       0.227844   -0.275778   -0.000011
C        2.465579    1.018414    1.304921
C        2.594929    0.246749    0.000180
H        2.527053    0.360986    2.177549
H        3.321677    1.708335    1.360760
H        1.562172    1.629715    1.374040
H        3.546625   -0.277050    0.000180
C        2.465725    1.018675   -1.304420
H        1.562326    1.629990   -1.373520
H        3.321830    1.708607   -1.360024
H        2.527299    0.361422   -2.177172
C        0.701297   -2.277167   -0.000174
C        2.059929   -1.820342   -0.000052
H        0.300929   -2.706734   -0.917775
H        0.300822   -2.706905    0.917301
H        2.624388   -1.965027   -0.916445
H        2.624284   -1.965201    0.916378

23
Pd-K-t_051, G=-874.283303 a.u., freq(imag)=i246.82
C       -2.346374    1.673628    0.000042
H       -2.985611    2.568352    0.000078
C       -3.015493    0.345918   -0.000045
H       -4.104354    0.309587   -0.000069
O       -1.125655    1.780662    0.000073
S       -2.154349   -1.045843   -0.000103
Pd       0.087257   -0.313127   -0.000016
C        1.974890    1.413859    1.304443
C        2.282707    0.688740    0.000088
H        2.197601    0.795660    2.179129
H        2.634132    2.293567    1.352249
H        0.949331    1.787225    1.381656
H        3.336702    0.423762    0.000098
C        1.974951    1.414004   -1.304200
H        0.949395    1.787381   -1.381419
H        2.634197    2.293716   -1.351878
H        2.197701    0.795903   -2.178944
C        1.001118   -2.140722   -0.000097
C        2.230710   -1.395753   -0.000030
H        0.703540   -2.648297   -0.917780
H        0.703501   -2.648399    0.917516
H        2.814928   -1.432182   -0.915343
H        2.814888   -1.432284    0.915305

23
Pd-K-t_052, G=-936.496305 a.u., freq(imag)=i297.83
C       -2.952902    0.757308   -0.000117
H       -4.029861    0.812799   -0.000154
C       -2.045081    1.758598   -0.000122
H       -2.472809    2.772222   -0.000172
O       -0.747967    1.676801   -0.000077
Cl      -2.332122   -0.933713   -0.000038
Pd       0.046323   -0.325618    0.000014
C        2.089321    1.328404    1.296528
C        2.333669    0.552824    0.000051
H        2.211910    0.689744    2.178554
H        2.847330    2.123922    1.363586
H        1.103410    1.796498    1.325794
H        3.383944    0.262403    0.000092
C        2.089397    1.328318   -1.296491
H        1.103489    1.796411   -1.325847
H        2.847411    2.123833   -1.363557
H        2.212039    0.689601   -2.178468
C        0.908204   -2.157054    0.000098
C        2.165609   -1.436411    0.000109
H        0.624116   -2.679836   -0.914571
H        0.624065   -2.679776    0.914786
H        2.757322   -1.531333   -0.908087
H        2.757272   -1.531276    0.908344

23
Pd-K-t_053, G=-576.115997 a.u., freq(imag)=i295.09
C       -3.042500   -0.144258   -0.000004
H       -4.089643    0.110394   -0.000006
C       -2.405715   -1.328661   -0.000000
H       -3.046141   -2.221031    0.000002
O       -1.109318   -1.519860    0.000001
F       -2.225072    1.029996   -0.000007
Pd      -0.098377    0.369636   -0.000003
C        1.802027   -1.424545   -1.295211
C        2.127558   -0.672488    0.000010
H        1.983928   -0.803567   -2.179626
H        2.476302   -2.291603   -1.362389
H        0.773828   -1.792836   -1.320676
H        3.205164   -0.505316    0.000013
C        1.802017   -1.424533    1.295235
H        0.773818   -1.792825    1.320695
H        2.476292   -2.291589    1.362428
H        1.983910   -0.803545    2.179645
C        0.928885    2.100470   -0.000007
C        2.128382    1.276141   -0.000001
H        0.693375    2.649503    0.914185
H        0.693380    2.649495   -0.914205
H        2.728707    1.342927    0.905879
H        2.728710    1.342918   -0.905880

27
Pd-K-t_054, G=-591.374470 a.u., freq(imag)=i294.29
C       -1.781196   -1.967885   -0.061127
H       -2.177778   -2.991607   -0.079198
C       -2.664401   -0.960112   -0.222353
H       -3.725553   -1.041181   -0.424333
O       -0.487145   -1.835564    0.103995
O       -2.148574    0.373928   -0.286405
C       -2.859971    1.288765    0.557727
H       -3.915441    1.304703    0.259533
H       -2.782241    0.990834    1.609573
H       -2.425431    2.278513    0.405070
Pd       0.012097    0.235629   -0.077665
C        2.349124   -1.197940   -1.088004
C        2.398094   -0.256166    0.119909
H        2.426872   -0.646426   -2.032072
H        3.218592   -1.870585   -1.032148
H        1.445205   -1.810810   -1.103873
H        3.398295    0.177348    0.133250
C        2.196270   -0.923572    1.484576
H        1.289135   -1.530261    1.524188
H        3.057492   -1.582480    1.673831
H        2.170073   -0.184721    2.293843
C        0.590862    2.165854   -0.239902
C        1.943548    1.647803   -0.112789
H        0.198218    2.744471    0.599209
H        0.289318    2.550641   -1.215961
H        2.466461    1.940232    0.796111
H        2.562077    1.745005   -1.003362

31
Pd-K-t_055, G=-897.460908 a.u., freq(imag)=i278.73
C       -1.022219    2.420085   -0.000038
H       -1.090522    3.519073   -0.000057
C       -2.190292    1.694605   -0.000019
H       -3.161580    2.181648   -0.000023
O        0.182484    1.948881   -0.000036
C       -2.889293   -0.795567   -1.434611
H       -2.456715   -0.415220   -2.363885
H       -2.805526   -1.887799   -1.427062
H       -3.950480   -0.522073   -1.400267
C       -2.889278   -0.795515    1.434670
H       -2.456692   -0.415133    2.363925
H       -3.950466   -0.522024    1.400325
H       -2.805510   -1.887747    1.427160
P       -1.975998   -0.064198    0.000011
Pd       0.326565   -0.224696    0.000002
C        2.770010    0.826568    1.294797
C        2.737641    0.019019   -0.000014
H        2.685036    0.178251    2.175215
H        3.742588    1.340426    1.365117
H        1.984414    1.584054    1.332276
H        3.606520   -0.637467   -0.000008
C        2.769996    0.826522   -1.294855
H        1.984400    1.584008   -1.332352
H        3.742574    1.340376   -1.365204
H        2.685011    0.178174   -2.175249
C        0.513117   -2.275516    0.000038
C        1.916261   -1.954512    0.000025
H        0.085336   -2.687481   -0.913736
H        0.085346   -2.687448    0.913831
H        2.469353   -2.164928   -0.911642
H        2.469362   -2.164895    0.911693

27
Pd-K-t_056, G=-914.391390 a.u., freq(imag)=i294.16
C        2.553529    1.279695   -0.298229
H        3.570952    1.593100   -0.500809
C        1.528629    2.150900   -0.052586
H        1.783364    3.220809   -0.005300
O        0.279918    1.862349    0.122857
S        2.178993   -0.442275   -0.443884
C        2.768992   -1.159554    1.154312
H        2.325190   -0.623971    1.994695
H        2.481556   -2.214788    1.178376
H        3.858752   -1.078400    1.188846
Pd      -0.169138   -0.241007   -0.124356
C       -2.570260    1.234282   -0.958990
C       -2.525505    0.249200    0.208857
H       -2.680729    0.716012   -1.918585
H       -3.455822    1.877208   -0.834011
H       -1.688337    1.876657   -0.998551
H       -3.492570   -0.250852    0.242385
C       -2.289319    0.859378    1.590693
H       -1.403494    1.496608    1.620479
H       -3.163628    1.477451    1.849313
H       -2.202082    0.086023    2.362789
C       -0.680552   -2.200633   -0.362772
C       -2.024030   -1.716762   -0.144528
H       -0.223994   -2.798521    0.427402
H       -0.411963   -2.521160   -1.369439
H       -2.498546   -2.022879    0.784923
H       -2.690431   -1.748397   -1.003403

27
Pd-K-t_057, G=-976.147604 a.u., freq(imag)=i261.82
C       -2.674793   -1.482375   -0.106966
H       -3.434636   -2.245505   -0.200752
C       -2.946430   -0.181571   -0.146071
H       -3.970253    0.160633   -0.267480
O       -1.999666    0.809413   -0.075207
C       -2.532359    2.125624    0.229077
H       -2.879635    2.153007    1.265253
H       -1.720396    2.833448    0.080346
H       -3.349765    2.353681   -0.460260
Cl      -1.052669   -2.110658    0.086127
Pd       0.222443    0.319244   -0.013874
C        2.356091   -1.226001   -1.256402
C        2.565747   -0.407142    0.014213
H        2.519875   -0.626150   -2.156522
H        3.109954   -2.026654   -1.257663
H        1.377725   -1.707081   -1.334498
H        3.593969   -0.051504   -0.004944
C        2.361796   -1.099717    1.358936
H        1.383038   -1.569179    1.488660
H        3.114373   -1.898056    1.433618
H        2.530708   -0.416438    2.196462
C        0.979188    2.186528   -0.102954
C        2.288564    1.585471   -0.084912
H        0.645271    2.705570    0.797358
H        0.625726    2.618993   -1.040874
H        2.871362    1.761368    0.815720
H        2.856183    1.669624   -1.008230

27
Pd-K-t_058, G=-615.782265 a.u., freq(imag)=i247.58
C        2.256970    1.896964   -0.055001
H        2.761274    2.851814   -0.098085
C        2.828000    0.701932   -0.138347
H        3.901747    0.595458   -0.251488
O        2.094345   -0.466351   -0.142237
C        2.818215   -1.643117    0.302261
H        3.013703   -1.578047    1.376011
H        2.183621   -2.498183    0.076961
H        3.754196   -1.720187   -0.257876
F        0.896908    2.007982    0.078972
Pd      -0.121412   -0.253678   -0.034164
C       -2.248193    1.260778   -1.181599
C       -2.451926    0.392518    0.060885
H       -2.419732    0.699979   -2.104967
H       -2.992493    2.068583   -1.144978
H       -1.266781    1.743615   -1.240250
H       -3.488297    0.059673    0.053537
C       -2.201672    1.060314    1.413842
H       -1.216035    1.528234    1.512154
H       -2.942581    1.864049    1.527565
H       -2.344072    0.364360    2.245653
C       -0.821106   -2.129809   -0.157505
C       -2.147058   -1.543609   -0.094769
H       -0.463383   -2.674739    0.718031
H       -0.485564   -2.537602   -1.112764
H       -2.706188   -1.777567    0.808459
H       -2.730800   -1.637104   -1.007865

35
Pd-K-t_059, G=-937.122995 a.u., freq(imag)=i224.55
C       -1.730460    2.326718   -0.000141
H       -2.145094    3.334067   -0.000228
C       -2.522502    1.244935   -0.000102
H       -3.597520    1.410545   -0.000175
O       -0.373510    2.266687   -0.000096
C       -2.725556   -1.247734   -1.447927
H       -2.361154   -0.794210   -2.373651
H       -2.491642   -2.316928   -1.465504
H       -3.812705   -1.126373   -1.394287
C        0.291841    3.546283    0.000083
H        0.027508    4.113288   -0.898016
H        0.027710    4.112932    0.898465
H        1.361176    3.339157   -0.000084
C       -2.725495   -1.247454    1.448225
H       -2.491585   -2.316646    1.465994
H       -2.361048   -0.793756    2.373846
H       -3.812646   -1.126097    1.394612
P       -1.906093   -0.451273    0.000054
Pd       0.434187   -0.462959   -0.000002
C        2.638384    0.705795    1.305182
C        2.728178   -0.071639   -0.000093
H        2.751343    0.049767    2.173261
H        3.466172    1.431355    1.332966
H        1.711056    1.279663    1.426081
H        3.645115   -0.653815   -0.000154
C        2.638237    0.705810   -1.305350
H        1.710903    1.279692   -1.426139
H        3.466031    1.431360   -1.333220
H        2.751092    0.049790   -2.173449
C        0.680340   -2.517696    0.000071
C        2.064879   -2.164009   -0.000018
H        0.243823   -2.907061   -0.918023
H        0.243921   -2.906986    0.918242
H        2.623628   -2.322078   -0.917523
H        2.623732   -2.322022    0.917434

27
Pd-K-t_060, G=-914.360453 a.u., freq(imag)=i318.89
C       -2.362956   -1.684547   -0.118085
H       -3.046616   -2.528052   -0.193777
C       -2.892850   -0.464803   -0.246868
H       -3.940828   -0.244072   -0.427051
O       -2.076059    0.687236   -0.240721
C       -2.665918    1.785074    0.469629
H       -2.739341    1.560809    1.539636
H       -2.032189    2.656199    0.305540
H       -3.666036    1.982504    0.065337
S       -0.669455   -2.054196    0.137653
Pd       0.092117    0.282380   -0.042635
C        2.508144   -1.097655   -1.191629
C        2.553179   -0.193794    0.042514
H        2.513167   -0.509521   -2.116416
H        3.418955   -1.716563   -1.196676
H        1.641380   -1.759665   -1.214752
H        3.532264    0.285187    0.018775
C        2.465317   -0.878678    1.408302
H        1.592904   -1.524151    1.518212
H        3.369324   -1.492679    1.543629
H        2.449551   -0.144276    2.221656
C        0.696171    2.234220   -0.176304
C        2.047927    1.730032   -0.131446
H        0.332984    2.770494    0.702327
H        0.329855    2.626884   -1.126298
H        2.613732    1.997383    0.758615
H        2.619181    1.840195   -1.050921

31
Pd-K-t_061, G=-954.034520 a.u., freq(imag)=i281.23
C       -2.668152    0.988894    0.519509
H       -3.501594    1.618289    0.813102
C       -2.869637   -0.314941    0.319198
H       -3.848902   -0.770501    0.440842
O       -1.877106   -1.182024   -0.061029
C       -2.283459   -2.568220   -0.173764
H       -3.163838   -2.639380   -0.817921
H       -1.452862   -3.100836   -0.631219
H       -2.496000   -2.975331    0.818829
S       -1.071207    1.758124    0.410740
C       -1.286068    2.791723   -1.098515
H       -2.117762    3.481039   -0.937146
H       -0.367583    3.369375   -1.226634
H       -1.468336    2.169042   -1.975426
Pd       0.280601   -0.412098   -0.038617
C        2.391629    0.954390    1.562264
C        2.635358    0.431218    0.150633
H        2.494880    0.163885    2.312034
H        3.169788    1.702231    1.775294
H        1.423831    1.439249    1.700688
H        3.670097    0.096305    0.116177
C        2.454198    1.397163   -1.014466
H        1.483275    1.894611   -1.030197
H        3.224917    2.176651   -0.923707
H        2.606130    0.905480   -1.980245
C        1.165017   -2.212763   -0.323354
C        2.437486   -1.558241   -0.196890
H        0.858261   -2.544838   -1.317349
H        0.836704   -2.852892    0.497460
H        3.032340   -1.499613   -1.104728
H        3.006930   -1.805372    0.695236

27
Pd-K-t_062, G=-1180.310016 a.u., freq(imag)=i259.02
C       -2.012350    2.182711   -0.000190
H       -2.530936    3.142233   -0.000257
C       -2.819611    1.000827   -0.000167
H       -3.902815    1.100368   -0.000215
S       -0.351463    2.227581   -0.000124
P       -2.035841   -0.495632   -0.000066
C       -3.267794   -1.852664   -0.000052
H       -4.288117   -1.460781   -0.000075
H       -3.117405   -2.480689   -0.885508
H       -3.117429   -2.480650    0.885435
Pd       0.247464   -0.325571    0.000024
C        2.685175    0.857786    1.311869
C        2.710679    0.086786    0.000117
H        2.644795    0.188193    2.176875
H        3.631262    1.416056    1.385182
H        1.873413    1.582660    1.397632
H        3.610257   -0.522169    0.000188
C        2.685295    0.857657   -1.311712
H        1.873540    1.582522   -1.397621
H        3.631388    1.415920   -1.384994
H        2.644995    0.187979   -2.176656
C        0.667779   -2.362187    0.000142
C        2.038242   -1.955436    0.000186
H        0.254046   -2.777348   -0.917967
H        0.253961   -2.777260    0.918252
H        2.596150   -2.120278   -0.916502
H        2.596064   -2.120189    0.916943

31
Pd-K-t_063, G=-1282.222962 a.u., freq(imag)=i221.92
C        2.221541    2.207286   -0.000063
H        2.809443    3.118687   -0.000036
C        2.744087    0.982293    0.000150
H        3.832806    0.919205    0.000362
P        1.820750   -0.588575    0.000112
C        2.530034   -1.481245    1.450653
H        2.138272   -2.502908    1.477116
H        3.622447   -1.525537    1.389771
H        2.242046   -0.973789    2.375407
C        2.530123   -1.481256   -1.450382
H        2.138343   -2.502913   -1.476868
H        2.242205   -0.973798   -2.375156
H        3.622531   -1.525564   -1.389424
Cl       0.504659    2.553571   -0.000430
Pd      -0.518196   -0.330373    0.000038
C       -2.674044    0.999971   -1.308616
C       -2.803458    0.236146   -0.000089
H       -2.810109    0.344881   -2.174138
H       -3.477522    1.752497   -1.339091
H       -1.731745    1.544415   -1.430581
H       -3.751990   -0.292765   -0.000018
C       -2.674078    1.000386    1.308198
H       -1.731785    1.544872    1.430014
H       -3.477560    1.752919    1.338415
H       -2.810164    0.345568    2.173924
C       -0.938952   -2.361927    0.000354
C       -2.289713   -1.903566    0.000261
H       -0.533944   -2.782923    0.919063
H       -0.533916   -2.783215   -0.918210
H       -2.858043   -2.016386    0.918327
H       -2.858019   -2.016682   -0.917784

31
Pd-K-t_064, G=-1220.441113 a.u., freq(imag)=i296.29
C       -1.618699    2.395329    0.000040
H       -1.956128    3.432978    0.000057
C       -2.547372    1.407573    0.000020
H       -3.613854    1.628327    0.000022
P       -1.962112   -0.285195   -0.000008
C       -2.767944   -1.121121   -1.439700
H       -2.518562   -2.187254   -1.447816
H       -3.857636   -1.011221   -1.395861
H       -2.402390   -0.668206   -2.365334
C       -2.767943   -1.121170    1.439656
H       -2.518561   -2.187303    1.447736
H       -2.402388   -0.668286    2.365305
H       -3.857635   -1.011268    1.395822
S        0.111449    2.203006    0.000039
Pd       0.335608   -0.259983   -0.000005
C        2.959967    0.635159    1.302285
C        2.833734   -0.152223    0.000005
H        2.791110   -0.007944    2.174322
H        3.988243    1.024031    1.383690
H        2.272258    1.479851    1.369285
H        3.650865   -0.872254   -0.000004
C        2.959979    0.635208   -1.302243
H        2.272270    1.479901   -1.369219
H        3.988256    1.024085   -1.383623
H        2.791133   -0.007862   -2.174306
C        0.487096   -2.342351   -0.000048
C        1.896208   -2.065634   -0.000038
H        0.048562   -2.739352   -0.915014
H        0.048557   -2.739391    0.914898
H        2.438146   -2.302178   -0.911795
H        2.438140   -2.302218    0.911712

35
Pd-K-t_065, G=-1260.104154 a.u., freq(imag)=i251.34
C       -1.627460    2.348014   -0.184905
H       -1.924551    3.394787   -0.213683
C       -2.521349    1.363164   -0.042245
H       -3.579830    1.612253    0.031892
P       -2.019606   -0.383707    0.041196
C       -2.938940   -1.196560   -1.335132
H       -2.779872   -2.278661   -1.294176
H       -4.013076   -0.997143   -1.260303
H       -2.570724   -0.825911   -2.295612
C       -2.856542   -1.011618    1.559317
H       -2.697070   -2.090895    1.646450
H       -2.436120   -0.524867    2.443541
H       -3.933849   -0.818313    1.519786
S        0.104756    2.067188   -0.477795
C        0.840669    3.319047    0.647645
H        1.913149    3.341050    0.445224
H        0.417111    4.297792    0.408865
H        0.657790    3.068134    1.693851
Pd       0.326648   -0.499547   -0.019025
C        2.907444    0.224753    1.295176
C        2.770399   -0.557324   -0.003199
H        2.754599   -0.416203    2.169554
H        3.936292    0.612931    1.358241
H        2.229280    1.076128    1.378836
H        3.505262   -1.356637    0.028083
C        2.979367    0.174660   -1.322958
H        2.411727    1.101922   -1.419005
H        4.047436    0.427504   -1.408335
H        2.735239   -0.458172   -2.182720
C        0.260521   -2.578053    0.089414
C        1.680869   -2.463515    0.051198
H       -0.249527   -2.937883   -0.802756
H       -0.204814   -2.864738    1.030999
H        2.183346   -2.748800   -0.867669
H        2.220529   -2.689912    0.965025

23
Pd-K-t_066, G=-1259.494728 a.u., freq(imag)=i277.78
C       -3.046902   -0.131881   -0.000178
H       -4.091475   -0.444555   -0.000254
C       -2.843668    1.189746   -0.000085
H       -3.602562    1.959477   -0.000080
S       -1.905105   -1.450486   -0.000195
Cl      -1.206109    1.873106    0.000047
Pd       0.220517   -0.388499   -0.000012
C        2.136158    1.450184    1.303608
C        2.363770    0.687933    0.000178
H        2.282724    0.802881    2.175088
H        2.878070    2.261872    1.371921
H        1.145567    1.902541    1.386771
H        3.408372    0.382167    0.000219
C        2.136309    1.450350   -1.303181
H        1.145727    1.902713   -1.386404
H        2.878226    2.262050   -1.371302
H        2.282982    0.803159   -2.174726
C        1.114023   -2.230890   -0.000082
C        2.317023   -1.451283    0.000035
H        0.821796   -2.739685   -0.916789
H        0.821695   -2.739804    0.916527
H        2.905224   -1.450872   -0.913644
H        2.905124   -1.450993    0.913779

27
Pd-K-t_067, G=-1237.374715 a.u., freq(imag)=i301.45
C       -2.758786    0.685838    0.657512
C       -2.884211   -0.643363    0.475497
S       -1.227283    1.529109    0.330383
S       -1.678755   -1.776414   -0.071591
C       -1.586002    2.206673   -1.346593
H       -2.432805    2.893815   -1.275946
H       -0.706079    2.752721   -1.695125
H       -1.816028    1.389002   -2.031505
H       -3.576643    1.306433    1.010837
H       -3.854589   -1.094257    0.688742
Pd       0.294129   -0.452260   -0.059171
C        2.187614    1.106274    1.683257
C        2.437568    0.743112    0.221584
H        2.335983    0.243823    2.342637
H        2.911004    1.878691    1.990943
H        1.185403    1.500417    1.864783
H        3.497454    0.509303    0.136985
C        2.171149    1.844632   -0.801723
H        1.212018    2.341899   -0.647977
H        2.955233    2.614037   -0.718368
H        2.198832    1.465315   -1.829397
C        1.367134   -2.164039   -0.468172
C        2.503469   -1.302490   -0.324318
H        1.078846   -2.483986   -1.468310
H        1.165262   -2.890170    0.316687
H        3.050676   -1.048888   -1.228942
H        3.134471   -1.477140    0.542891

27
Pd-K-t_068, G=-1299.147360 a.u., freq(imag)=i250.14
C        2.945420    0.547236   -0.057505
H        4.013428    0.349102   -0.002820
C        2.520968    1.799515    0.093223
H        3.189839    2.633460    0.271090
S        1.949617   -0.862285   -0.481405
C        2.536881   -2.063838    0.781324
H        2.030778   -3.008961    0.574574
H        3.613200   -2.202139    0.655109
H        2.305070   -1.717421    1.788930
Cl       0.845634    2.289871    0.023203
Pd      -0.375322   -0.319542   -0.088300
C       -2.562647    1.249219   -1.107639
C       -2.654658    0.399639    0.153695
H       -2.792807    0.667600   -2.005126
H       -3.323721    2.040205   -1.028390
H       -1.601331    1.748765   -1.258067
H       -3.658778   -0.013862    0.196933
C       -2.368350    1.055163    1.498338
H       -1.388216    1.533768    1.576093
H       -3.121854    1.843095    1.648480
H       -2.473949    0.345292    2.324098
C       -1.045885   -2.254378   -0.163567
C       -2.349828   -1.677083   -0.023620
H       -0.621392   -2.776087    0.693987
H       -0.758787   -2.655017   -1.135476
H       -2.855238   -1.842042    0.923635
H       -2.992497   -1.710897   -0.898692

29
Pd-K-t_069, G=-1114.506983 a.u., freq(imag)=i254.76
C        2.100381    0.804595   -0.000022
C        2.339736   -0.564946    0.000021
C        3.645489   -1.048517    0.000047
C        4.701959   -0.135830    0.000030
C        4.452328    1.238571   -0.000013
C        3.141591    1.719063   -0.000040
H        3.829285   -2.117657    0.000081
H        5.721665   -0.506315    0.000051
H        5.277442    1.943052   -0.000027
H        2.916548    2.780342   -0.000074
F        0.811918    1.270844   -0.000048
Cl       0.994322   -1.722759    0.000041
Pd      -1.103801   -0.368977    0.000005
C       -2.418724    1.791371   -1.301051
C       -2.948830    1.190245   -0.000037
H       -2.822402    1.283868   -2.181781
H       -2.754411    2.837389   -1.341633
H       -1.325645    1.812334   -1.377000
H       -4.030349    1.310612   -0.000041
C       -2.418724    1.791445    1.300942
H       -1.325645    1.812414    1.376888
H       -2.754413    2.837465    1.341466
H       -2.822400    1.283991    2.181701
C       -2.519900   -1.804566    0.000052
C       -3.481347   -0.722040    0.000019
H       -2.388832   -2.379044    0.918158
H       -2.388834   -2.379102   -0.918017
H       -4.065818   -0.626688    0.912244
H       -4.065818   -0.626744   -0.912211

31
Pd-K-t_070, G=-1091.173252 a.u., freq(imag)=i283.60
C       -4.491647    1.320812    0.000026
C       -5.177981    0.081362   -0.000197
C       -4.623067   -1.178169   -0.000373
C       -3.139602    1.588918    0.000124
C       -3.250580   -1.517484   -0.000370
C       -1.993952    0.726386    0.000036
C       -2.149159   -0.699262   -0.000196
H       -5.129445    2.201337    0.000138
H       -6.263075    0.138199   -0.000233
H       -5.307768   -2.021406   -0.000533
H       -2.873524    2.642511    0.000301
H       -3.014168   -2.578548   -0.000528
F       -0.977803   -1.405427   -0.000259
S       -0.461889    1.476587    0.000217
Pd       1.242221   -0.395070   -0.000018
C        3.176992    1.456843    1.303863
C        3.521670    0.745388    0.000278
H        3.405795    0.840618    2.178678
H        3.811240    2.353406    1.364995
H        2.137128    1.784408    1.370710
H        4.597855    0.577404    0.000309
C        3.177130    1.457296   -1.303095
H        2.137269    1.784872   -1.369944
H        3.811374    2.353888   -1.363841
H        3.406039    0.841382   -2.178101
C        2.370916   -2.068864   -0.000264
C        3.550176   -1.239665   -0.000070
H        2.110755   -2.598064   -0.919742
H        2.110680   -2.598387    0.919006
H        4.141428   -1.283006   -0.911903
H        4.141351   -1.283324    0.911798

29
Pd-K-t_071, G=-1052.743314 a.u., freq(imag)=i268.38
C       -2.003919    0.760374    0.000017
C       -2.169595   -0.625812   -0.000050
C       -3.509446   -1.067567   -0.000088
C       -4.575755   -0.171339   -0.000059
C       -4.350194    1.208741    0.000008
C       -3.037202    1.681987    0.000046
H       -3.696076   -2.137579   -0.000140
H       -5.592538   -0.554775   -0.000090
H       -5.179814    1.908956    0.000030
H       -2.805989    2.742635    0.000099
F       -0.711513    1.275050    0.000057
S       -0.839795   -1.795560   -0.000087
Pd       1.045461   -0.380811   -0.000006
C        2.240928    1.895983    1.296130
C        2.737466    1.258408    0.000085
H        2.603458    1.354979    2.176447
H        2.634281    2.923125    1.355820
H        1.151113    1.963924    1.358937
H        3.824077    1.321313    0.000097
C        2.240949    1.896106   -1.295908
H        1.151136    1.964053   -1.358726
H        2.634303    2.923253   -1.355493
H        2.603494    1.355186   -2.176270
C        2.419326   -1.877769   -0.000067
C        3.342364   -0.771878   -0.000008
H        2.297239   -2.453527   -0.915973
H        2.297225   -2.453614    0.915782
H        3.908849   -0.605220   -0.912720
H        3.908836   -0.605308    0.912728

33
Pd-K-t_072, G=-1092.405584 a.u., freq(imag)=i250.07
C       -2.012773    0.894681    0.320186
C       -2.173609   -0.414999   -0.135159
C       -3.399138   -0.772049   -0.712342
C       -4.426127    0.167893   -0.809095
C       -4.235283    1.468143   -0.335398
C       -3.016107    1.844683    0.234969
H       -3.538959   -1.782702   -1.083602
H       -5.373062   -0.115911   -1.256383
H       -5.034277    2.198769   -0.411658
H       -2.841172    2.848636    0.606890
F       -0.810038    1.261659    0.865244
S       -0.856901   -1.628537   -0.010476
C       -1.001984   -2.147855    1.752397
H       -1.977972   -2.617003    1.892876
H       -0.211313   -2.879750    1.932913
H       -0.885158   -1.293281    2.419861
Pd       1.124425   -0.288900   -0.095055
C        2.759958    1.373043    1.497771
C        2.885130    1.296339   -0.020704
H        3.380304    0.624046    1.998376
H        3.119303    2.363417    1.813764
H        1.731858    1.285226    1.870421
H        3.929543    1.445546   -0.282661
C        2.046584    2.280808   -0.829970
H        0.977892    2.262611   -0.588276
H        2.401556    3.294456   -0.592368
H        2.168812    2.135670   -1.907212
C        2.402469   -1.597956   -0.986067
C        3.354892   -0.520633   -0.874377
H        1.991277   -1.830205   -1.967942
H        2.515825   -2.458911   -0.327666
H        3.649844   -0.045700   -1.806443
H        4.168854   -0.676459   -0.171204

35
Pd-K-t_073, G=-1147.965172 a.u., freq(imag)=i248.48
C        4.832524   -0.295012    0.627314
C        4.124553   -1.451477    0.787568
C        2.815506   -1.740327    0.292875
C        4.398026    0.867979   -0.079527
C        1.860101   -0.888640   -0.177604
C        3.142150    1.228698   -0.471987
C        1.855530    0.573838   -0.240041
H        5.852935   -0.276726    1.000202
H        4.623172   -2.282808    1.278373
H        2.538018   -2.790759    0.313999
H        5.183427    1.578987   -0.326759
H        3.074447    2.164045   -1.017748
N        0.732219    1.249566   -0.204231
C        0.818404    2.712760   -0.293025
H        1.012505    3.031281   -1.326058
H       -0.124165    3.154140    0.017307
H        1.609635    3.111787    0.351693
Cl       0.383087   -1.669081   -0.767262
Pd      -1.220918    0.356149    0.006656
C       -2.670138   -1.882281    1.218041
C       -3.245084   -0.918938    0.184775
H       -2.732435   -1.471134    2.230362
H       -3.284212   -2.795232    1.200796
H       -1.637467   -2.183756    1.031302
H       -4.290420   -0.771530    0.443558
C       -3.215321   -1.330367   -1.284415
H       -2.225217   -1.588791   -1.667428
H       -3.847856   -2.223994   -1.393939
H       -3.638232   -0.554480   -1.929944
C       -2.265289    2.000741    0.597735
C       -3.387980    1.116523    0.680001
H       -2.243105    2.714636   -0.225471
H       -1.810561    2.349892    1.524861
H       -4.168507    1.252591   -0.063025
H       -3.745637    0.865450    1.674539

35
Pd-K-t_074, G=-787.614439 a.u., freq(imag)=i242.97
C        4.891136   -0.535284    0.000095
C        4.161795   -1.690210    0.000290
C        2.742773   -1.814099    0.000159
C        4.382616    0.797815   -0.000302
C        1.780678   -0.854126   -0.000010
C        3.099668    1.275346   -0.000378
C        1.812109    0.600942   -0.000058
H        5.973295   -0.629602    0.000194
H        4.706567   -2.629817    0.000533
H        2.348401   -2.827032    0.000230
H        5.147812    1.570777   -0.000590
H        3.032621    2.355409   -0.000753
N        0.670262    1.263602    0.000111
C        0.708864    2.729927    0.000171
H        1.216109    3.119290   -0.891953
H       -0.306375    3.117259    0.000725
H        1.217038    3.119202    0.891800
F        0.508899   -1.370672   -0.000087
Pd      -1.224710    0.306500    0.000049
C       -2.574478   -1.845589    1.301083
C       -3.049043   -1.201896   -0.000119
H       -2.939830   -1.305599    2.179629
H       -2.991548   -2.862458    1.343901
H       -1.487401   -1.946533    1.381152
H       -4.135796   -1.235598   -0.000141
C       -2.574457   -1.845355   -1.301430
H       -1.487384   -1.946341   -1.381480
H       -2.991578   -2.862195   -1.344460
H       -2.939753   -1.305181   -2.179885
C       -2.546718    1.835567    0.000176
C       -3.542835    0.793518    0.000045
H       -2.402456    2.405887   -0.917822
H       -2.402501    2.405687    0.918307
H       -4.122529    0.684769   -0.912825
H       -4.122591    0.684600    0.912854

43
Pd-K-t_075, G=-822.268311 a.u., freq(imag)=i263.03
C        3.716074   -1.304058   -1.242344
C        2.488042   -1.602711   -0.571787
C        1.642703   -0.791158    0.140026
C        4.534431   -0.224214   -1.068086
C        1.796105    0.670521    0.256363
C        4.296000    0.869637   -0.183693
C        3.125855    1.244810    0.410019
H        4.078516   -2.093828   -1.895778
H        2.197062   -2.641570   -0.668779
H        5.485788   -0.224786   -1.592828
H        5.152662    1.510096    0.015531
C        0.853929    2.848521    0.518149
H        1.570843    3.273775   -0.194529
H       -0.107384    3.334138    0.371375
H        1.194555    3.088010    1.534668
H        3.169782    2.135730    1.029186
C        0.210185   -2.744494    0.568782
H        0.124049   -2.972033   -0.494537
H        1.008191   -3.361741    1.005065
H       -0.728272   -3.011937    1.055578
C        0.476445   -1.049369    2.252809
H        0.611672    0.011534    2.454455
H       -0.478623   -1.363664    2.678387
H        1.284576   -1.620479    2.729068
N        0.711251    1.401853    0.338113
N        0.455483   -1.305597    0.779439
Pd      -1.165874    0.457208   -0.023252
C       -3.241661   -1.410374    0.862072
C       -3.111375   -0.809191   -0.533051
H       -3.799767   -0.744937    1.528358
H       -3.812739   -2.348097    0.785946
H       -2.290623   -1.646076    1.342811
H       -4.126542   -0.630982   -0.878549
C       -2.425596   -1.618312   -1.628684
H       -1.376893   -1.848836   -1.432139
H       -2.958317   -2.574872   -1.741113
H       -2.480989   -1.100968   -2.591657
C       -2.188313    2.164419   -0.497506
C       -3.285934    1.300008   -0.777583
H       -1.663772    2.625465   -1.333930
H       -2.232521    2.765619    0.410502
H       -3.558010    1.158087   -1.819321
H       -4.121489    1.312773   -0.083943

33
Pd-K-t_076, G=-724.321110 a.u., freq(imag)=i252.09
C       -4.163066   -1.400710   -0.000042
C       -2.900574   -1.895822   -0.000040
C       -1.772631   -0.987581   -0.000026
C       -2.044277    0.508007   -0.000016
C       -3.430292    0.948311   -0.000018
C       -4.426869    0.029777   -0.000030
H       -5.012350   -2.077773   -0.000053
H       -2.685186   -2.958833   -0.000048
H       -3.670582    2.003672   -0.000008
H       -5.461229    0.359460   -0.000031
O       -0.597815   -1.391952   -0.000021
N       -0.979398    1.258953   -0.000007
C       -1.047738    2.716296   -0.000001
H       -0.515721    3.082717    0.883366
H       -0.515672    3.082727   -0.883334
H       -2.061077    3.118497   -0.000028
Pd       0.913601    0.313919    0.000008
C        2.411609   -1.791514   -1.303295
C        2.848388   -1.125397    0.000025
H        2.737867   -1.222978   -2.179817
H        2.902558   -2.774417   -1.353433
H        1.335205   -1.966845   -1.373835
H        3.935703   -1.104183    0.000039
C        2.411574   -1.791530    1.303324
H        1.335169   -1.966863    1.373833
H        2.902523   -2.774433    1.353465
H        2.737807   -1.223004    2.179862
C        2.196872    1.878951    0.000033
C        3.236642    0.878161    0.000041
H        2.042099    2.449904    0.916312
H        2.042122    2.449913   -0.916245
H        3.822777    0.801693    0.912115
H        3.822801    0.801703   -0.912019

35
Pd-K-t_077, G=-763.221478 a.u., freq(imag)=i281.82
C       -3.935276   -1.790144   -0.000000
C       -2.544784   -1.856144   -0.000004
C       -1.544998   -0.854531    0.000002
C       -4.770342   -0.677186    0.000015
C       -1.784129    0.614108    0.000003
C       -4.354057    0.657615    0.000028
C       -3.080155    1.209903    0.000024
H       -4.435208   -2.757869   -0.000008
H       -2.109355   -2.852597   -0.000013
H       -5.841927   -0.858780    0.000018
H       -5.157171    1.393821    0.000044
O       -0.323702   -1.246306    0.000002
N       -0.669846    1.351726   -0.000013
H       -3.078194    2.293722    0.000039
C       -0.766224    2.802112   -0.000019
H       -1.295672    3.178248   -0.889010
H       -1.295617    3.178261    0.889001
H        0.234633    3.231320   -0.000053
Pd       1.131707    0.335513   -0.000005
C        2.503385   -1.903385   -1.295164
C        2.959392   -1.227902    0.000002
H        2.812859   -1.331359   -2.177292
H        2.986275   -2.891072   -1.361344
H        1.422829   -2.054085   -1.335136
H        4.048268   -1.261562    0.000002
C        2.503384   -1.903380    1.295170
H        1.422828   -2.054081    1.335142
H        2.986275   -2.891066    1.361354
H        2.812857   -1.331350    2.177296
C        2.495777    1.835390   -0.000007
C        3.456728    0.755752   -0.000003
H        2.394941    2.421508    0.914619
H        2.394944    2.421502   -0.914638
H        4.042128    0.633481    0.908706
H        4.042129    0.633475   -0.908710

39
Pd-K-t_078, G=-802.864942 a.u., freq(imag)=i248.90
C       -4.036799    1.358037   -0.794983
C       -2.700921    1.629601   -0.382239
C       -1.731479    0.792976    0.108123
C       -4.776924    0.228568   -0.577556
C       -1.788439   -0.671378    0.228580
C       -4.337197   -0.933955    0.113749
C       -3.071137   -1.307479    0.473896
H       -4.535741    2.188441   -1.287762
H       -2.407677    2.666707   -0.505062
H       -5.813050    0.236785   -0.903598
H       -5.119226   -1.642958    0.377211
O       -0.518264    1.292704    0.514405
N       -0.664678   -1.353081    0.232630
H       -3.004231   -2.251363    1.003627
C       -0.737991   -2.808840    0.388491
H        0.226657   -3.250893    0.153924
H       -0.988480   -3.084259    1.421924
H       -1.487245   -3.248434   -0.280505
C       -0.434085    2.686747    0.870522
H       -1.280813    2.957775    1.506929
H        0.496350    2.798376    1.424108
H       -0.408770    3.322879   -0.019542
Pd       1.215385   -0.405779   -0.014852
C        3.075711    1.356617    1.280512
C        3.112915    0.962713   -0.193614
H        3.673315    0.669740    1.887423
H        3.519752    2.357910    1.384846
H        2.073173    1.396440    1.718325
H        4.160839    0.895507   -0.474749
C        2.452842    1.884825   -1.216259
H        1.382814    2.044888   -1.062448
H        2.943905    2.867888   -1.157843
H        2.594883    1.510934   -2.234841
C        2.342983   -2.023951   -0.526037
C        3.407323   -1.078450   -0.660239
H        1.901120   -2.441148   -1.430660
H        2.366580   -2.697722    0.330062
H        3.732939   -0.831145   -1.666719
H        4.203225   -1.126737    0.077210

43
Pd-K-t_079, G=-1108.905609 a.u., freq(imag)=i292.66
C       -3.958951    1.093775   -1.313336
C       -2.697049    1.453986   -0.736790
C       -1.793619    0.695136   -0.044629
C       -4.718632   -0.001652   -1.019501
C       -1.883595   -0.747728    0.211591
C       -4.397470   -1.027281   -0.074065
C       -3.193021   -1.338967    0.482645
H       -4.387014    1.828574   -1.990765
H       -2.426698    2.493195   -0.904772
H       -5.699563   -0.069532   -1.482594
H       -5.230555   -1.661334    0.222592
C       -0.889030   -2.872404    0.649334
H       -1.657414   -3.361418    0.039369
H        0.058932   -3.368474    0.463373
H       -1.140750   -3.017860    1.708750
H       -3.192697   -2.165256    1.186794
C       -0.161286    3.156728    0.023987
H       -0.126106    3.228117   -1.066877
H       -1.020800    3.722520    0.398916
H        0.748799    3.617583    0.421488
C       -0.487073    1.544649    2.394041
H       -0.642943    0.551350    2.823210
H        0.402034    1.980448    2.860945
H       -1.353418    2.176467    2.613746
N       -0.775449   -1.445850    0.327631
P       -0.199775    1.394335    0.569745
Pd       1.168474   -0.539070   -0.016465
C        3.492584    1.222704    0.826375
C        3.362226    0.537429   -0.533644
H        3.749445    0.513068    1.619677
H        4.313324    1.953254    0.770975
H        2.589875    1.755266    1.131464
H        4.375602    0.258471   -0.813854
C        2.827477    1.369664   -1.696418
H        1.871933    1.851015   -1.485196
H        3.559963    2.158321   -1.925200
H        2.710320    0.768751   -2.604186
C        2.138063   -2.309467   -0.423773
C        3.305284   -1.521366   -0.681927
H        1.626073   -2.767162   -1.270087
H        2.124576   -2.894178    0.495943
H        3.632209   -1.465699   -1.716722
H        4.114404   -1.613580    0.037470

33
Pd-K-t_080, G=-1047.283066 a.u., freq(imag)=i270.64
C        1.972956   -0.970734    0.000034
C        2.095039    0.518353   -0.000040
C        3.437041    1.083116   -0.000080
C        4.527647    0.275600   -0.000047
C        4.398244   -1.162125    0.000028
C        3.171918   -1.757235    0.000067
H        3.564073    2.157474   -0.000136
H        5.522180    0.711056   -0.000077
H        5.297549   -1.770442    0.000052
H        3.070875   -2.837194    0.000122
N        1.001840    1.243070   -0.000065
C        1.139523    2.704605   -0.000136
H        1.682111    3.041546   -0.891068
H        0.158630    3.168287   -0.000149
H        1.682127    3.041631    0.890753
S        0.480767   -1.715945    0.000078
Pd      -0.945083    0.340872   -0.000011
C       -2.831831   -1.590189    1.311423
C       -3.119035   -0.864382    0.000062
H       -3.027504   -0.951494    2.178652
H       -3.522587   -2.443770    1.378584
H       -1.817572   -1.983889    1.399557
H       -4.185208   -0.650992    0.000062
C       -2.831854   -1.590308   -1.311237
H       -1.817595   -1.984014   -1.399354
H       -3.522609   -2.443898   -1.378306
H       -3.027545   -0.951694   -2.178521
C       -2.068474    2.051264   -0.000078
C       -3.224877    1.204352   -0.000031
H       -1.830499    2.586488   -0.920126
H       -1.830485    2.586571    0.919917
H       -3.812528    1.191927   -0.913740
H       -3.812513    1.192009    0.913689

35
Pd-K-t_081, G=-1086.186166 a.u., freq(imag)=i302.72
C        4.980357   -0.382714    0.005545
C        4.274313   -1.545920   -0.239031
C        2.887473   -1.762980   -0.208719
C        4.412961    0.861355    0.330013
C        1.796120   -0.904870   -0.032907
C        3.091005    1.257483    0.350801
C        1.866249    0.567053    0.032938
H        6.065724   -0.438626   -0.016394
H        4.867018   -2.435189   -0.446670
H        2.594484   -2.800103   -0.353827
H        5.122510    1.642047    0.601058
H        2.951190    2.285728    0.664102
N        0.739224    1.252946   -0.147076
C        0.818331    2.708011   -0.227714
H        1.674034    3.032478   -0.834088
H       -0.085612    3.093019   -0.694739
H        0.907255    3.174941    0.765763
S        0.236802   -1.648226    0.046632
Pd      -1.151261    0.341193   -0.043135
C       -2.983268   -1.583404    1.435120
C       -3.296105   -0.901558    0.102152
H       -3.123247   -0.894503    2.276112
H       -3.689198   -2.417031    1.577586
H       -1.970228   -1.983011    1.496183
H       -4.367455   -0.705631    0.124360
C       -3.061733   -1.722633   -1.167565
H       -2.054338   -2.134588   -1.242498
H       -3.775916   -2.561410   -1.180882
H       -3.248179   -1.125747   -2.067692
C       -2.303690    2.047182   -0.090816
C       -3.421566    1.150411    0.009145
H       -2.145575    2.543480   -1.048853
H       -2.058612    2.656945    0.778765
H       -4.057655    1.079297   -0.870038
H       -3.974292    1.169559    0.945622

39
Pd-K-t_082, G=-1125.848458 a.u., freq(imag)=i273.96
C       -4.680128   -0.251050   -1.012304
C       -3.908842   -1.354977   -1.231683
C       -2.639893   -1.654950   -0.638644
C       -4.369474    0.846635   -0.146550
C       -1.755644   -0.835483    0.006400
C       -3.173567    1.210163    0.397107
C       -1.851589    0.615430    0.207597
H       -5.661713   -0.226234   -1.478210
H       -4.325005   -2.140409   -1.857091
H       -2.328408   -2.692349   -0.736777
H       -5.207730    1.498678    0.089827
H       -3.191732    2.094966    1.025532
N       -0.753183    1.322849    0.330686
C       -0.874870    2.761992    0.585847
H       -1.220853    2.952362    1.610796
H        0.096064    3.236312    0.473822
H       -1.574633    3.238588   -0.111020
S       -0.234182   -1.615252    0.583324
C       -0.437753   -1.482372    2.406887
H        0.472746   -1.890923    2.851730
H       -0.556003   -0.440401    2.708142
H       -1.296007   -2.080932    2.718161
Pd       1.170016    0.417193   -0.015882
C        2.630004   -1.608577   -1.669617
C        3.253985   -0.776305   -0.552543
H        2.527703   -1.032649   -2.595066
H        3.306993   -2.448366   -1.886437
H        1.656111   -2.031379   -1.417088
H        4.269066   -0.553674   -0.872214
C        3.383234   -1.423748    0.824711
H        2.457561   -1.875571    1.186187
H        4.133737   -2.225104    0.757128
H        3.738610   -0.714345    1.579144
C        2.174584    2.134330   -0.472736
C        3.300998    1.291398   -0.745777
H        2.207176    2.738418    0.434400
H        1.660949    2.598427   -1.314733
H        4.131827    1.354956   -0.048507
H        3.595727    1.197956   -1.787293

33
Pd-K-t_083, G=-1109.495678 a.u., freq(imag)=i274.05
C        2.056679   -0.923293   -0.107329
C        1.987427    0.495437   -0.161139
C        3.205944    1.143810    0.191918
C        4.355671    0.435667    0.530401
C        4.368384   -0.959503    0.553194
C        3.191760   -1.641584    0.228507
H        3.236986    2.226938    0.203243
H        5.255298    0.989493    0.788739
H        5.264295   -1.511440    0.819219
H        3.156469   -2.726625    0.232564
N        0.858163    1.144676   -0.584169
C        0.982136    2.576167   -0.792762
H        1.846614    2.803721   -1.434688
H        0.091524    2.945254   -1.307216
H        1.102340    3.162236    0.137068
Cl       0.593379   -1.848836   -0.539094
Pd      -0.985067    0.360716   -0.061516
C       -2.558834   -1.826852    1.257381
C       -3.044385   -0.824029    0.215122
H       -2.603651   -1.404409    2.267303
H       -3.222706   -2.705354    1.241113
H       -1.540195   -2.180244    1.085570
H       -4.083890   -0.600360    0.449559
C       -3.027208   -1.285328   -1.242992
H       -2.052011   -1.642651   -1.584966
H       -3.739136   -2.118805   -1.355801
H       -3.350881   -0.487513   -1.919979
C       -1.832525    2.041398    0.709980
C       -2.998497    1.203149    0.785275
H       -1.811679    2.826018   -0.044373
H       -1.308519    2.289991    1.632193
H       -3.803401    1.434432    0.092016
H       -3.338282    0.913627    1.776606

41
Pd-K-t_084, G=-783.781405 a.u., freq(imag)=i312.49
C       -3.389572   -0.837240   -0.000496
C       -2.064794   -0.409251   -0.000161
C       -1.711865    0.971000   -0.000012
C       -2.818016    1.878784   -0.000363
C       -4.134812    1.437332   -0.000771
C       -4.446069    0.075077   -0.000830
H       -3.612986   -1.901609   -0.000476
H       -2.628989    2.945020   -0.000340
H       -4.934958    2.174967   -0.001048
H       -5.475033   -0.270732   -0.001131
C       -0.175478    2.774521    0.000795
H        0.891656    2.994907    0.001436
H       -0.604775    3.275832   -0.885646
H       -0.605770    3.275528    0.886917
C       -1.048180   -2.253843    1.219464
H       -0.228965   -2.975903    1.222021
H       -0.974309   -1.613937    2.100160
H       -1.999520   -2.799889    1.254011
N       -0.405260    1.344522    0.000465
N       -0.968130   -1.404065    0.000378
C       -1.048255   -2.255514   -1.217515
H       -0.229083   -2.977610   -1.219068
H       -1.999584   -2.801613   -1.251321
H       -0.974369   -1.616839   -2.099105
Pd       0.942389   -0.341712   -0.000089
C        2.743290    1.633498    1.330066
C        3.010785    0.922747   -0.000047
H        3.130600    1.027500    2.158011
H        3.293733    2.587932    1.345570
H        1.693641    1.837171    1.533875
H        4.086265    0.747077   -0.000305
C        2.742825    1.634458   -1.329553
H        1.693112    1.838326   -1.532823
H        3.293311    2.588875   -1.344575
H        3.129800    1.029033   -2.158073
C        2.106013   -2.053000   -0.000872
C        3.215340   -1.153870   -0.000735
H        1.911123   -2.610208   -0.917397
H        1.911402   -2.610895    0.915299
H        3.804993   -1.097493   -0.912336
H        3.805252   -1.098073    0.910734

35
Pd-K-t_085, G=-763.221478 a.u., freq(imag)=i281.82
C       -3.935276   -1.790144   -0.000001
C       -2.544784   -1.856144   -0.000005
C       -1.544998   -0.854531    0.000001
C       -4.770342   -0.677186    0.000015
C       -1.784129    0.614108    0.000003
C       -4.354057    0.657615    0.000029
C       -3.080155    1.209903    0.000025
H       -4.435208   -2.757869   -0.000009
H       -2.109355   -2.852597   -0.000014
H       -5.841927   -0.858780    0.000018
H       -5.157171    1.393821    0.000046
O       -0.323702   -1.246306    0.000003
N       -0.669846    1.351726   -0.000015
C       -0.766224    2.802112   -0.000022
H       -1.295614    3.178262    0.888999
H        0.234633    3.231320   -0.000060
H       -1.295675    3.178247   -0.889012
H       -3.078194    2.293722    0.000040
Pd       1.131707    0.335513   -0.000005
C        2.503385   -1.903386   -1.295162
C        2.959392   -1.227902    0.000004
H        2.812860   -1.331360   -2.177290
H        2.986276   -2.891073   -1.361340
H        1.422830   -2.054086   -1.335134
H        4.048268   -1.261562    0.000004
C        2.503383   -1.903379    1.295172
H        1.422828   -2.054080    1.335144
H        2.986274   -2.891065    1.361357
H        2.812856   -1.331348    2.177298
C        2.495777    1.835390   -0.000008
C        3.456728    0.755752   -0.000002
H        2.394941    2.421508    0.914618
H        2.394945    2.421501   -0.914639
H        4.042128    0.633482    0.908707
H        4.042130    0.633475   -0.908709

37
Pd-K-t_086, G=-764.382001 a.u., freq(imag)=i276.59
C       -3.017054    1.555503    0.291321
C       -1.898216    0.811215   -0.047910
C       -1.924831   -0.611630   -0.145479
C       -3.163446   -1.223972    0.168772
C       -4.290561   -0.474125    0.511133
C       -4.232826    0.914314    0.574055
H       -2.956105    2.637418    0.350246
H       -3.243777   -2.304040    0.129320
H       -5.220939   -0.991240    0.734181
H       -5.104745    1.501690    0.845530
C       -0.935428   -2.708552   -0.769588
H       -0.036033   -3.097669   -1.253248
H       -1.083442   -3.270025    0.172142
H       -1.787815   -2.947091   -1.424902
C       -0.680088    2.732662   -0.828930
H        0.318394    2.939009   -1.217002
H       -1.416924    2.822114   -1.635271
H       -0.911352    3.460662   -0.041514
N       -0.808190   -1.276312   -0.592746
O       -0.658708    1.402806   -0.318146
Pd       0.974484   -0.417885   -0.054937
C        2.219952    1.838318    1.332275
C        2.891943    0.930683    0.303528
H        2.287810    1.406758    2.337085
H        2.745485    2.806351    1.356199
H        1.165525    2.034185    1.125791
H        3.927953    0.818434    0.620444
C        2.932473    1.424060   -1.141849
H        1.944438    1.580247   -1.584961
H        3.471156    2.384522   -1.184407
H        3.471821    0.718347   -1.783059
C        1.995998   -2.084020    0.510324
C        3.056366   -1.135643    0.717466
H        2.071662   -2.762975   -0.337912
H        1.497387   -2.506764    1.381675
H        3.900865   -1.193358    0.034941
H        3.333696   -0.914986    1.745522

41
Pd-K-t_087, G=-1070.433713 a.u., freq(imag)=i287.68
C       -3.540704   -0.515000   -0.000035
C       -2.174751   -0.205669   -0.000017
C       -1.693839    1.147713    0.000038
C       -2.723213    2.148560    0.000068
C       -4.068817    1.815726    0.000049
C       -4.508173    0.483275   -0.000002
H       -3.851091   -1.559434   -0.000077
H       -2.454292    3.197081    0.000107
H       -4.802155    2.620196    0.000074
H       -5.565963    0.239391   -0.000017
C       -0.043129    2.840175    0.000114
H        1.032988    2.995916    0.000138
H       -0.441639    3.364327   -0.886564
H       -0.441668    3.364263    0.886817
C       -1.209197   -2.578503    1.442198
H       -0.488191   -3.402704    1.448432
H       -1.095520   -2.003935    2.365536
H       -2.222443   -2.993759    1.407174
N       -0.361715    1.423377    0.000059
C       -1.209193   -2.578392   -1.442409
H       -0.488189   -3.402594   -1.448703
H       -2.222440   -2.993648   -1.407421
H       -1.095510   -2.003754   -2.365703
P       -0.900955   -1.463640   -0.000062
Pd       1.062165   -0.283038   -0.000008
C        2.867987    1.729365    1.330599
C        3.107156    1.012951    0.000062
H        3.263709    1.120605    2.152841
H        3.422129    2.682839    1.342757
H        1.823469    1.940642    1.556166
H        4.168869    0.769073    0.000058
C        2.868005    1.729482   -1.330416
H        1.823490    1.940779   -1.555978
H        3.422148    2.682956   -1.342483
H        3.263738    1.120794   -2.152706
C        2.160248   -2.071789   -0.000088
C        3.260750   -1.167941   -0.000039
H        1.947525   -2.620530   -0.916274
H        1.947516   -2.620618    0.916044
H        3.840733   -1.083411   -0.914270
H        3.840720   -1.083497    0.914209

35
Pd-K-t_088, G=-1086.186166 a.u., freq(imag)=i302.72
C       -4.412961    0.861355    0.330014
C       -4.980357   -0.382714    0.005546
C       -4.274313   -1.545920   -0.239030
C       -3.091005    1.257483    0.350801
C       -2.887474   -1.762980   -0.208719
C       -1.866249    0.567053    0.032938
C       -1.796120   -0.904870   -0.032907
H       -5.122509    1.642047    0.601058
H       -6.065724   -0.438626   -0.016393
H       -4.867018   -2.435189   -0.446669
H       -2.951190    2.285729    0.664102
H       -2.594484   -2.800103   -0.353827
S       -0.236802   -1.648227    0.046631
N       -0.739223    1.252946   -0.147076
C       -0.818331    2.708011   -0.227715
H       -0.907254    3.174941    0.765763
H        0.085612    3.093019   -0.694740
H       -1.674034    3.032478   -0.834088
Pd       1.151261    0.341193   -0.043135
C        3.061731   -1.722634   -1.167565
C        3.296104   -0.901558    0.102151
H        3.248173   -1.125748   -2.067692
H        3.775915   -2.561410   -1.180883
H        2.054336   -2.134590   -1.242494
H        4.367455   -0.705632    0.124358
C        2.983270   -1.583404    1.435121
H        1.970229   -1.983009    1.496186
H        3.689199   -2.417031    1.577585
H        3.123252   -0.894502    2.276112
C        2.303690    2.047182   -0.090815
C        3.421566    1.150411    0.009145
H        2.058612    2.656944    0.778766
H        2.145575    2.543481   -1.048852
H        3.974292    1.169558    0.945621
H        4.057654    1.079297   -0.870038

37
Pd-K-t_089, G=-1087.375412 a.u., freq(imag)=i293.48
C       -1.962487   -0.808689   -0.134373
C       -1.980569    0.608266    0.053215
C       -3.211241    1.248159   -0.271923
C       -4.309880    0.525604   -0.727229
C       -4.261220   -0.861576   -0.894461
C       -3.068371   -1.521070   -0.591872
H       -3.294879    2.324682   -0.179133
H       -5.224067    1.064291   -0.968325
H       -5.121790   -1.413292   -1.259666
H       -2.987462   -2.598352   -0.714735
N       -0.883560    1.246322    0.560982
C       -1.019453    2.665121    0.825896
H       -1.913360    2.867389    1.435882
H       -0.157028    3.017575    1.395624
H       -1.098850    3.288073   -0.084376
S       -0.452971   -1.677375    0.270294
C       -0.645399   -1.872643    2.090567
H       -1.485445   -2.541357    2.292032
H        0.276822   -2.309765    2.483436
H       -0.815766   -0.892073    2.537740
Pd       0.965098    0.409561    0.054176
C        2.481558   -1.407993   -1.823925
C        3.045521   -0.725384   -0.578589
H        2.377349   -0.701479   -2.655063
H        3.182745   -2.192469   -2.150564
H        1.511462   -1.879379   -1.658207
H        4.071784   -0.456298   -0.823844
C        3.138050   -1.581512    0.684612
H        2.202795   -2.088198    0.930426
H        3.905611   -2.357993    0.537740
H        3.441033   -0.987540    1.554288
C        1.955787    2.190750   -0.142969
C        3.077679    1.368536   -0.491567
H        1.965557    2.679553    0.830302
H        1.464084    2.761224   -0.929819
H        3.893236    1.327830    0.226493
H        3.404269    1.396090   -1.528215

37
Pd-K-t_090, G=-1149.175935 a.u., freq(imag)=i252.17
C        1.981495   -0.972549    0.206375
C        2.022053    0.419195    0.021796
C        3.162101    0.940695   -0.605002
C        4.204537    0.110120   -1.020442
C        4.138964   -1.264765   -0.811401
C        3.014923   -1.812212   -0.192667
H        3.253248    2.005198   -0.777148
H        5.070256    0.550163   -1.504923
H        4.947868   -1.914029   -1.130073
H        2.932632   -2.881022   -0.027568
N        0.928156    1.272447    0.499950
C        0.981067    2.642470   -0.078560
H        0.109897    3.196778    0.268440
H        1.876333    3.180095    0.254528
H        0.968960    2.589236   -1.168062
C        1.002825    1.410135    1.994049
H        0.163637    2.021517    2.332278
H        0.945905    0.432473    2.469511
H        1.945786    1.895253    2.275099
Cl       0.559964   -1.731683    0.943600
Pd      -1.045896    0.314345   -0.008662
C       -3.124466   -1.441168    1.034047
C       -3.021335   -1.008255   -0.424536
H       -3.658866   -0.701999    1.638606
H       -3.712165   -2.370729    1.063716
H       -2.166978   -1.653034    1.515952
H       -4.038122   -0.899708   -0.793794
C       -2.287478   -1.920749   -1.400601
H       -1.263261   -2.165521   -1.110630
H       -2.844046   -2.868725   -1.448891
H       -2.274637   -1.502243   -2.411613
C       -2.077668    1.930650   -0.684872
C       -3.165567    1.016200   -0.878592
H       -1.558310    2.305412   -1.566595
H       -2.150730    2.641772    0.138559
H       -3.426826    0.786113   -1.907834
H       -4.014577    1.125986   -0.209527

37
Pd-K-t_091, G=-788.820390 a.u., freq(imag)=i246.35
C       -1.841536    1.059406   -0.000012
C       -2.056171   -0.316503   -0.000023
C       -3.391361   -0.747111   -0.000041
C       -4.441318    0.169469   -0.000048
C       -4.180177    1.541765   -0.000037
C       -2.862802    1.996420   -0.000019
H       -3.617068   -1.808423   -0.000049
H       -5.464708   -0.191194   -0.000061
H       -4.995792    2.257397   -0.000042
H       -2.616115    3.052733   -0.000010
N       -0.937326   -1.274987   -0.000015
C       -1.007883   -2.133792   -1.223798
H       -0.168166   -2.830290   -1.217134
H       -1.941142   -2.708057   -1.249406
H       -0.950638   -1.502161   -2.111684
C       -1.007908   -2.133799    1.223762
H       -0.168190   -2.830296    1.217112
H       -0.950680   -1.502172    2.111653
H       -1.941166   -2.708064    1.249349
F       -0.550009    1.537597    0.000006
Pd       1.031305   -0.259652    0.000009
C        2.465544    1.855943    1.302986
C        2.922302    1.203872    0.000037
H        2.818657    1.304551    2.179597
H        2.913016    2.859635    1.346885
H        1.382862    1.989523    1.383673
H        4.009699    1.208166    0.000051
C        2.465574    1.855960   -1.302914
H        1.382894    1.989540   -1.383625
H        2.913046    2.859653   -1.346790
H        2.818707    1.304580   -2.179524
C        2.325094   -1.812394    0.000009
C        3.348097   -0.794275    0.000028
H        2.178444   -2.384598   -0.916638
H        2.178425   -2.384614    0.916643
H        3.932263   -0.707556   -0.912487
H        3.932242   -0.707569    0.912557

39
Pd-K-t_092, G=-802.879907 a.u., freq(imag)=i264.00
C       -3.851816   -1.914429    0.002246
C       -2.556151   -1.908994    0.443170
C       -1.536575   -0.885675    0.390125
C       -4.587960   -0.877988   -0.633944
C       -1.807683    0.524148    0.071419
C       -4.174754    0.408649   -0.862233
C       -2.948488    1.034805   -0.497362
H       -4.385494   -2.853239    0.130993
H       -2.168636   -2.834894    0.860807
H       -5.591812   -1.136567   -0.959799
H       -4.887882    1.067670   -1.350421
O       -0.355190   -1.234934    0.664397
N       -0.688782    1.406509    0.410235
C       -0.658294    1.609416    1.899553
H       -0.588583    0.645279    2.402613
H        0.217410    2.208835    2.153797
H       -1.566989    2.133166    2.223087
H       -2.938993    2.096859   -0.714899
C       -0.701853    2.732064   -0.255394
H        0.227486    3.243552   -0.004496
H       -0.756513    2.603708   -1.337870
H       -1.535999    3.356138    0.090255
Pd       1.167712    0.268483   -0.024965
C        2.174710   -2.207438   -1.208817
C        2.979783   -1.338188   -0.244836
H        2.251180   -1.849638   -2.240695
H        2.603933   -3.219674   -1.184086
H        1.120151   -2.294502   -0.937741
H        4.025844   -1.431593   -0.529534
C        2.888551   -1.696236    1.238212
H        1.863669   -1.766729    1.609830
H        3.353201   -2.684085    1.371836
H        3.447519   -0.991403    1.862248
C        2.464860    1.644899   -0.726137
C        3.415116    0.555983   -0.782251
H        2.620269    2.408261    0.038783
H        2.086512    2.035972   -1.671912
H        4.238099    0.614676   -0.074168
H        3.717202    0.245780   -1.779571

37
Pd-K-t_093, G=-764.409977 a.u., freq(imag)=i290.16
C        3.970656    1.707259    0.000083
C        2.628722    2.060112    0.000038
C        1.603884    1.076769    0.000030
C        2.024474   -0.278378    0.000070
C        3.378013   -0.625186    0.000116
C        4.362506    0.361110    0.000123
H        4.727387    2.488833    0.000087
H        2.319507    3.101595    0.000007
H        3.673576   -1.672116    0.000147
H        5.412952    0.086180    0.000158
O        0.336715    1.414616   -0.000013
N        0.968036   -1.319706    0.000063
C        1.064647   -2.169621   -1.216742
H        2.022679   -2.705880   -1.244868
H        0.249855   -2.897718   -1.218133
H        0.987220   -1.533957   -2.100031
C        1.064577   -2.169566    1.216912
H        2.022608   -2.705823    1.245118
H        0.987099   -1.533863    2.100168
H        0.249787   -2.897665    1.218289
Pd      -0.934794   -0.281371   -0.000018
C       -2.443286    1.883225   -1.296167
C       -2.873618    1.192618   -0.000127
H       -2.731813    1.298423   -2.177566
H       -2.967748    2.849230   -1.362274
H       -1.369166    2.075753   -1.328975
H       -3.963178    1.179462   -0.000167
C       -2.443378    1.883298    1.295904
H       -1.369261    2.075832    1.328775
H       -2.967848    2.849305    1.361921
H       -2.731964    1.298544    2.177315
C       -2.250749   -1.834033   -0.000024
C       -3.258023   -0.792576   -0.000087
H       -2.143840   -2.422644    0.913213
H       -2.143776   -2.422692   -0.913223
H       -3.852077   -0.708422    0.907656
H       -3.852013   -0.708470   -0.907877

41
Pd-K-t_094, G=-804.073877 a.u., freq(imag)=i254.51
C        2.848182    1.711302   -0.315263
C        1.832537    0.878867    0.147885
C        1.939140   -0.522450    0.028322
C        3.075609   -1.056748   -0.581250
C        4.091735   -0.222869   -1.057088
C        3.980758    1.155782   -0.917826
H        2.763106    2.787616   -0.225531
H        3.188559   -2.128024   -0.690630
H        4.965458   -0.660985   -1.528158
H        4.765848    1.811199   -1.281190
C        0.924287   -1.356167    2.074393
H        0.092205   -1.947320    2.463385
H        1.872671   -1.798311    2.404462
H        0.848547   -0.336556    2.448274
C        0.640050    2.717705    1.166015
H       -0.278425    2.834769    1.740266
H        1.503671    2.917089    1.807208
H        0.634103    3.411233    0.318896
N        0.859528   -1.352495    0.576274
C        0.915484   -2.760550    0.107376
H        1.814855   -3.265593    0.479318
H        0.044590   -3.289551    0.494946
H        0.904370   -2.791130   -0.983082
O        0.661785    1.351778    0.718935
Pd      -1.024005   -0.364500   -0.010211
C       -2.011338    1.896371   -1.447840
C       -2.864194    1.045953   -0.509653
H       -1.984942    1.475562   -2.457575
H       -2.479143    2.889543   -1.520985
H       -0.982329    2.046372   -1.110391
H       -3.862704    1.012202   -0.938748
C       -3.010592    1.501840    0.938402
H       -2.067466    1.559979    1.490405
H       -3.450267    2.510138    0.938914
H       -3.689188    0.849652    1.496463
C       -2.136705   -1.955278   -0.606906
C       -3.146312   -0.978541   -0.902172
H       -2.290362   -2.604288    0.255725
H       -1.616982   -2.424299   -1.442003
H       -4.029495   -0.985933   -0.269353
H       -3.345249   -0.784445   -1.952693

45
Pd-K-t_095, G=-1110.126287 a.u., freq(imag)=i231.44
C        1.981129   -0.997518    0.020382
C        2.159671    0.396957   -0.082906
C        3.424295    0.909470   -0.413520
C        4.501833    0.063579   -0.663658
C        4.317407   -1.315472   -0.581333
C        3.072289   -1.839548   -0.234381
H        3.571421    1.982474   -0.491265
H        5.470199    0.477281   -0.926924
H        5.144294   -1.991192   -0.778336
H        2.965561   -2.915085   -0.159279
N        0.693138   -1.540157    0.447335
P        0.739572    1.520586    0.163827
C        0.427546   -2.879104   -0.121905
H        1.077463   -3.654305    0.306247
H       -0.602784   -3.163512    0.095334
H        0.570184   -2.857141   -1.204362
C        0.669743   -1.634015    1.932054
H       -0.302541   -2.007907    2.261831
H        1.451509   -2.314976    2.298423
H        0.830780   -0.649401    2.373586
C        0.950896    2.850242   -1.098280
H        0.142423    3.579620   -0.990541
H        1.902290    3.377883   -0.982720
H        0.900527    2.418832   -2.101838
C        1.060056    2.410936    1.751133
H        2.044722    2.889768    1.737683
H        0.294465    3.179392    1.898888
H        1.017108    1.716164    2.594055
Pd      -1.250248    0.306966   -0.025400
C       -3.069694   -1.892497    0.827581
C       -3.125963   -1.073961   -0.451137
H       -3.595521   -1.388219    1.644748
H       -3.581852   -2.852329    0.656942
H       -2.059087   -2.122971    1.169308
H       -4.171989   -0.873839   -0.664420
C       -2.500058   -1.629564   -1.722459
H       -1.421181   -1.797057   -1.664141
H       -2.964369   -2.603437   -1.945549
H       -2.696831   -0.974804   -2.577189
C       -2.404637    2.042809   -0.002314
C       -3.462543    1.125361   -0.239776
H       -2.086689    2.683345   -0.822126
H       -2.303406    2.478441    0.990501
H       -3.901277    1.110907   -1.232052
H       -4.141390    0.897860    0.575968

39
Pd-K-t_096, G=-1125.837742 a.u., freq(imag)=i282.40
C        4.165587   -1.682695   -0.149136
C        2.884239   -1.808647    0.335323
C        1.761435   -0.916136    0.319727
C        4.751788   -0.591112   -0.832251
C        1.877897    0.514186    0.069839
C        4.184086    0.643488   -1.031074
C        2.937114    1.135704   -0.564140
H        4.794407   -2.562110   -0.033608
H        2.641072   -2.782841    0.751892
H        5.755089   -0.743638   -1.220766
H        4.785570    1.374844   -1.564539
N        0.746265    1.329102    0.522907
C        0.730653    2.724135    0.013002
H        0.716877    2.728092   -1.078030
H       -0.175825    3.203395    0.378969
H        1.587414    3.303217    0.380653
H        2.820603    2.194769   -0.753821
C        0.752724    1.396857    2.027819
H       -0.135568    1.939466    2.354127
H        0.729038    0.394838    2.451961
H        1.651120    1.926436    2.369035
S        0.252595   -1.636533    0.643090
Pd      -1.195451    0.290888   -0.006963
C       -3.335085   -1.540248    1.026140
C       -3.280354   -1.043277   -0.416512
H       -3.749437   -0.783585    1.700372
H       -4.015221   -2.404342    1.057028
H       -2.372225   -1.864289    1.424115
H       -4.314115   -0.909005   -0.728096
C       -2.633786   -1.949325   -1.459163
H       -1.621856   -2.269452   -1.206246
H       -3.256134   -2.851971   -1.549940
H       -2.610363   -1.475476   -2.446021
C       -2.303117    1.885115   -0.639367
C       -3.390483    0.959191   -0.804180
H       -1.833869    2.283782   -1.539586
H       -2.373312    2.596478    0.185303
H       -3.695568    0.762221   -1.828607
H       -4.218508    1.075716   -0.109842

37
Pd-K-t_097, G=-1087.386211 a.u., freq(imag)=i309.87
C        1.909361   -1.067741    0.000059
C        2.143315    0.318798   -0.000054
C        3.451400    0.821668   -0.000228
C        4.548876   -0.034393   -0.000349
C        4.331823   -1.416394   -0.000271
C        3.037864   -1.918424   -0.000064
H        3.624858    1.894189   -0.000252
H        5.555977    0.372121   -0.000498
H        5.175380   -2.102187   -0.000368
H        2.867453   -2.991011    0.000007
N        1.003444    1.272672    0.000169
C        1.068932    2.124434   -1.220841
H        0.236540    2.829561   -1.217579
H        2.009612    2.688302   -1.261306
H        0.999543    1.482940   -2.100868
C        1.068892    2.123670    1.221724
H        0.236496    2.828803    1.218881
H        0.999477    1.481620    2.101342
H        2.009596    2.687482    1.262551
S        0.297461   -1.767725    0.000369
Pd      -0.982122    0.291720   -0.000064
C       -2.927230   -1.659895    1.305653
C       -3.191057   -0.909630   -0.000153
H       -3.096388   -1.013654    2.174922
H       -3.644644   -2.492728    1.377727
H       -1.918760   -2.068301    1.379911
H       -4.258968   -0.693496   -0.000298
C       -2.926957   -1.660219   -1.305720
H       -1.918476   -2.068657   -1.379650
H       -3.644356   -2.493071   -1.377732
H       -3.095932   -1.014198   -2.175187
C       -2.121834    2.016806   -0.000225
C       -3.256562    1.131826   -0.000300
H       -1.928715    2.577687   -0.915498
H       -1.928881    2.577734    0.915060
H       -3.853247    1.124788   -0.909639
H       -3.853377    1.124814    0.908954

41
Pd-K-t_098, G=-1127.057197 a.u., freq(imag)=i274.93
C       -1.950616   -0.875015   -0.188774
C       -2.093974    0.518085   -0.066706
C       -3.356428    1.077051   -0.306170
C       -4.439663    0.279180   -0.674747
C       -4.285413   -1.099259   -0.810527
C       -3.038683   -1.670617   -0.570069
H       -3.515465    2.143801   -0.206760
H       -5.403163    0.744205   -0.859104
H       -5.121655   -1.723021   -1.109660
H       -2.894786   -2.740248   -0.689297
N       -0.963443    1.369592    0.356307
C       -1.055423    1.606441    1.831162
H       -0.214069    2.225927    2.148556
H       -1.995103    2.116251    2.080207
H       -1.018691    0.654287    2.360524
C       -0.990962    2.689841   -0.337710
H       -0.120961    3.266876   -0.029920
H       -0.966686    2.534800   -1.417559
H       -1.880700    3.269787   -0.071609
S       -0.378514   -1.694050    0.078747
C       -0.586597   -2.351033    1.786302
H       -1.454987   -3.012669    1.804474
H        0.310164   -2.930385    2.017605
H       -0.705525   -1.549389    2.516479
Pd       1.052077    0.383589   -0.004403
C        2.708202   -1.396888   -1.790867
C        3.202425   -0.802295   -0.477470
H        2.755107   -0.669435   -2.607625
H        3.382150   -2.224291   -2.059520
H        1.695970   -1.801196   -1.744867
H        4.251664   -0.557482   -0.622247
C        3.144751   -1.674939    0.770963
H        2.178233   -2.154970    0.925266
H        3.894745   -2.472289    0.662002
H        3.401867   -1.115237    1.676016
C        2.150439    2.106181   -0.109725
C        3.296573    1.270289   -0.299191
H        2.037970    2.609554    0.851858
H        1.801680    2.678344   -0.968729
H        3.993704    1.195502    0.531048
H        3.765505    1.321692   -1.277516

31
Pd-K-t_099, G=-1128.569775 a.u., freq(imag)=i269.25
C        4.024222    1.782609   -0.000031
C        4.935589    0.690612   -0.000004
C        4.634692   -0.647492    0.000024
C        2.655166    1.783933   -0.000035
C        3.353149   -1.261807    0.000034
C        1.684523    0.706656   -0.000013
C        2.107642   -0.691766    0.000018
H        4.486287    2.766967   -0.000052
H        5.989702    0.954486   -0.000007
H        5.470413   -1.341568    0.000042
H        2.161993    2.752601   -0.000057
H        3.371270   -2.348712    0.000058
O        0.468784    1.025399   -0.000023
Cl       0.767713   -1.865068    0.000040
Pd      -1.278910   -0.401246    0.000006
C       -2.513015    1.890911   -1.300430
C       -3.056863    1.302131   -0.000031
H       -2.905674    1.371579   -2.180109
H       -2.857444    2.933590   -1.359254
H       -1.421620    1.906173   -1.352520
H       -4.133761    1.461055   -0.000036
C       -2.513018    1.890965    1.300344
H       -1.421623    1.906229    1.352436
H       -2.857448    2.933646    1.359125
H       -2.905679    1.371668    2.180044
C       -2.794253   -1.725979    0.000032
C       -3.683065   -0.584121    0.000006
H       -2.716451   -2.313151    0.916839
H       -2.716448   -2.313190   -0.916750
H       -4.261834   -0.450482    0.910972
H       -4.261830   -0.450519   -0.910967

31
Pd-K-t_100, G=-768.206241 a.u., freq(imag)=i270.87
C        4.120957    1.571027    0.000067
C        4.954611    0.418304   -0.000016
C        4.569426   -0.899849   -0.000098
C        2.752954    1.676712    0.000087
C        3.250006   -1.423764   -0.000118
C        1.725631    0.663366    0.000030
C        2.065537   -0.750107   -0.000064
H        4.654156    2.518826    0.000124
H        6.023701    0.612148   -0.000014
H        5.359516   -1.645207   -0.000153
H        2.330801    2.678380    0.000156
H        3.155442   -2.507034   -0.000187
O        0.515607    1.015096    0.000063
F        0.953158   -1.554440   -0.000104
Pd      -1.187016   -0.451315   -0.000015
C       -2.632324    1.719201   -1.298653
C       -3.142186    1.095997    0.000086
H       -2.987834    1.177596   -2.180583
H       -3.040968    2.738106   -1.357287
H       -1.543243    1.803979   -1.347109
H       -4.227583    1.189579    0.000099
C       -2.632305    1.719057    1.298886
H       -1.543223    1.803830    1.347336
H       -3.040948    2.737956    1.357639
H       -2.987802    1.177355    2.180762
C       -2.601003   -1.866587   -0.000088
C       -3.589154   -0.804656   -0.000017
H       -2.470695   -2.445952    0.916966
H       -2.470711   -2.445844   -0.917212
H       -4.182007   -0.738177    0.909943
H       -4.182025   -0.738072   -0.909958

35
Pd-K-t_101, G=-783.467038 a.u., freq(imag)=i262.74
C       -3.972088   -1.863300    0.000075
C       -4.851100   -0.752453    0.000074
C       -4.501348    0.575428    0.000054
C       -2.600212   -1.891348    0.000057
C       -3.210946    1.165246    0.000030
C       -1.615080   -0.841490    0.000031
C       -1.963000    0.586369    0.000020
H       -4.453984   -2.838231    0.000093
H       -5.913254   -0.980317    0.000091
H       -5.318916    1.291406    0.000056
H       -2.127367   -2.869965    0.000062
H       -3.235655    2.248740    0.000018
O       -0.829780    1.370097   -0.000004
O       -0.400014   -1.184691    0.000019
C       -0.940985    2.809987   -0.000018
H       -1.459907    3.149239   -0.900921
H       -1.459883    3.149259    0.900890
H        0.081251    3.181045   -0.000036
Pd       1.201670    0.337751   -0.000020
C        2.636533   -1.841438   -1.299730
C        3.133197   -1.207486   -0.000030
H        2.985109   -1.293158   -2.180595
H        3.063190   -2.852946   -1.357762
H        1.549774   -1.943369   -1.350012
H        4.219100   -1.292016   -0.000045
C        2.636569   -1.841411    1.299698
H        1.549812   -1.943341    1.350012
H        3.063227   -2.852919    1.357739
H        2.985171   -1.293113    2.180541
C        2.606614    1.767055   -0.000053
C        3.587492    0.696255   -0.000056
H        2.499494    2.351676    0.916672
H        2.499470    2.351658   -0.916787
H        4.180518    0.624048    0.909114
H        4.180493    0.624029   -0.909240

33
Pd-K-t_102, G=-1010.936735 a.u., freq(imag)=i243.21
C       -4.057447   -1.793183    0.000046
C       -2.736112   -2.125912    0.000041
C       -1.726646   -1.092677    0.000024
C       -2.196493    0.323188    0.000013
C       -3.605495    0.605099    0.000018
C       -4.503175   -0.419957    0.000034
H       -4.808169   -2.578501    0.000059
H       -2.396995   -3.156267    0.000050
H       -3.947955    1.635104    0.000009
H       -5.568723   -0.214236    0.000038
O       -0.498805   -1.375709    0.000019
C       -1.537024    3.165586   -0.000022
H       -2.144939    3.354229    0.891838
H       -0.687911    3.853164   -0.000017
H       -2.144920    3.354218   -0.891897
P       -0.911284    1.439895   -0.000006
Pd       1.077648    0.319555   -0.000009
C        2.394699   -1.923692   -1.303790
C        2.884000   -1.309893   -0.000010
H        2.761352   -1.375268   -2.177203
H        2.813608   -2.940055   -1.363758
H        1.308069   -2.020761   -1.364928
H        3.970415   -1.320357   -0.000017
C        2.394717   -1.923673    1.303786
H        1.308088   -2.020741    1.364941
H        2.813628   -2.940035    1.363763
H        2.761382   -1.375235    2.177186
C        2.480341    1.821695   -0.000033
C        3.434709    0.751176   -0.000031
H        2.349480    2.394946    0.917263
H        2.349466    2.394930   -0.917338
H        3.997786    0.598032    0.915865
H        3.997773    0.598016   -0.915931

39
Pd-K-t_103, G=-1089.532047 a.u., freq(imag)=i248.09
C        3.824174   -2.236268   -0.000061
C        2.458595   -2.188372   -0.000067
C        1.538808   -1.062517   -0.000032
C        4.771403   -1.171023   -0.000017
C        1.966701    0.337535    0.000020
C        4.515869    0.174791    0.000029
C        3.249653    0.829771    0.000044
H        4.255486   -3.234652   -0.000094
H        1.929161   -3.137814   -0.000104
H        5.816337   -1.470572   -0.000021
H        5.377357    0.837430    0.000058
O        0.309869   -1.354452   -0.000048
C        0.850788    2.634288   -1.452603
H        0.793515    2.047988   -2.373835
H        0.069922    3.400963   -1.484244
H        1.825221    3.131018   -1.399402
H        3.336832    1.915399    0.000083
C        0.850774    2.634192    1.452785
H        0.069907    3.400864    1.484469
H        0.793494    2.047831    2.373977
H        1.825208    3.130927    1.399625
P        0.542814    1.539948    0.000053
Pd      -1.336295    0.193852    0.000001
C       -2.505756   -2.159233    1.301317
C       -3.005222   -1.544512   -0.000063
H       -2.878430   -1.616680    2.176593
H       -2.903850   -3.183720    1.365431
H       -1.417458   -2.227742    1.359849
H       -4.090592   -1.597932   -0.000067
C       -2.505750   -2.159144   -1.301482
H       -1.417453   -2.227648   -1.360014
H       -2.903844   -3.183627   -1.365667
H       -2.878421   -1.616531   -2.176722
C       -2.802180    1.634310    0.000045
C       -3.682285    0.502460    0.000004
H       -2.721279    2.219129   -0.915629
H       -2.721285    2.219068    0.915757
H       -4.232419    0.303949   -0.914905
H       -4.232424    0.303888    0.914896

29
Pd-K-t_104, G=-1027.882945 a.u., freq(imag)=i252.72
C        1.872969    0.834603    0.000017
C        2.183082   -0.650035    0.000021
C        3.551837   -1.067690    0.000034
C        4.545506   -0.132310    0.000043
C        4.261174    1.291832    0.000039
C        2.989754    1.764517    0.000026
H        3.777271   -2.129150    0.000037
H        5.583645   -0.450450    0.000053
H        5.099043    1.982707    0.000046
H        2.755469    2.823553    0.000023
O        0.694159    1.225633    0.000005
S        0.923422   -1.742837    0.000010
Pd      -0.994161   -0.378336   -0.000009
C       -2.294981    1.844848   -1.303637
C       -2.792057    1.230130   -0.000027
H       -2.672424    1.307277   -2.178871
H       -2.692140    2.869684   -1.357096
H       -1.206474    1.922020   -1.373779
H       -3.877871    1.278392   -0.000038
C       -2.295006    1.844850    1.303590
H       -1.206500    1.922022    1.373753
H       -2.692166    2.869687    1.357040
H       -2.672466    1.307282    2.178818
C       -2.400583   -1.857033   -0.000021
C       -3.355875   -0.782479   -0.000031
H       -2.268612   -2.431393    0.917029
H       -2.268595   -2.431395   -0.917066
H       -3.924867   -0.641923    0.914753
H       -3.924850   -0.641925   -0.914825

31
Pd-K-t_105, G=-1066.811544 a.u., freq(imag)=i289.31
C       -3.978378    1.718690    0.000061
C       -4.857459    0.624667    0.000008
C       -4.500542   -0.715160   -0.000050
C       -2.597202    1.738170    0.000068
C       -3.226492   -1.299639   -0.000070
C       -1.619080    0.691441    0.000025
C       -1.939903   -0.747144   -0.000040
H       -4.450218    2.699874    0.000102
H       -5.920374    0.852609    0.000014
H       -5.323635   -1.427371   -0.000085
H       -2.126427    2.718438    0.000114
H       -3.233032   -2.387797   -0.000119
O       -0.400526    1.062665    0.000047
S       -0.609307   -1.870101   -0.000085
Pd       1.214094   -0.401821   -0.000013
C        2.380387    1.960865    1.294977
C        2.889092    1.327822    0.000069
H        2.734904    1.414670    2.176422
H        2.779042    2.985629    1.364774
H        1.291011    2.022368    1.336181
H        3.973072    1.433710    0.000077
C        2.380395    1.960980   -1.294785
H        1.291018    2.022488   -1.335989
H        2.779050    2.985750   -1.364489
H        2.734916    1.414863   -2.176277
C        2.693614   -1.801910   -0.000070
C        3.555996   -0.646399   -0.000017
H        2.625302   -2.390236   -0.914642
H        2.625296   -2.390316    0.914450
H        4.121170   -0.462411   -0.910648
H        4.121165   -0.462492    0.910635

35
Pd-K-t_106, G=-1106.462757 a.u., freq(imag)=i266.58
C        3.941074    1.904628    0.178188
C        4.803948    0.879610   -0.308399
C        4.473875   -0.412907   -0.620696
C        2.592121    1.879506    0.397836
C        3.200293   -1.043701   -0.523060
C        1.606956    0.828903    0.203719
C        1.977261   -0.544034   -0.146081
H        4.429440    2.852218    0.393276
H        5.845548    1.162849   -0.435747
H        5.276504   -1.054291   -0.974382
H        2.130792    2.795270    0.758948
H        3.205251   -2.096799   -0.797266
O        0.401003    1.147383    0.373050
S        0.617747   -1.751043   -0.142537
C        0.745047   -2.387303    1.584590
H        0.639681   -1.576163    2.306079
H       -0.068771   -3.105343    1.708677
H        1.703805   -2.896116    1.705017
Pd      -1.274521   -0.294849   -0.105570
C       -2.304619    2.266294   -1.062477
C       -2.983656    1.421040    0.011100
H       -2.569928    1.933366   -2.071087
H       -2.670754    3.298305   -0.956045
H       -1.216687    2.295677   -0.970698
H       -4.057142    1.552863   -0.102206
C       -2.638017    1.738414    1.463770
H       -1.564510    1.751489    1.665273
H       -3.025340    2.743805    1.686732
H       -3.124757    1.046256    2.158511
C       -2.742063   -1.610371   -0.598338
C       -3.622729   -0.475063   -0.486569
H       -2.799745   -2.376973    0.175306
H       -2.525871   -1.996795   -1.594476
H       -4.315789   -0.489391    0.350341
H       -4.052696   -0.109659   -1.415324

29
Pd-K-t_107, G=-1090.109643 a.u., freq(imag)=i287.62
C       -2.181370    0.697069   -0.000064
C       -2.025554   -0.708543   -0.000159
C       -3.246255   -1.437590   -0.000272
C       -4.481750   -0.805673   -0.000287
C       -4.580659    0.592210   -0.000190
C       -3.410704    1.348588   -0.000077
H       -3.168271   -2.520959   -0.000347
H       -5.385483   -1.410466   -0.000376
H       -5.547696    1.085340   -0.000202
H       -3.445315    2.433869    0.000000
O       -0.884468   -1.356437   -0.000150
Cl      -0.698286    1.698221    0.000083
Pd       0.937933   -0.407003    0.000016
C        2.770543    1.457620    1.302885
C        3.051200    0.704826    0.000218
H        2.967085    0.828873    2.177822
H        3.450399    2.321647    1.360709
H        1.749298    1.837010    1.385143
H        4.119717    0.495174    0.000264
C        2.770694    1.457820   -1.302366
H        1.749459    1.837224   -1.384684
H        3.450557    2.321856   -1.359977
H        2.967337    0.829208   -2.177376
C        1.923131   -2.165880   -0.000063
C        3.110762   -1.350997    0.000063
H        1.642703   -2.684425   -0.916037
H        1.642604   -2.684562    0.915804
H        3.704578   -1.361246   -0.910970
H        3.704481   -1.361385    0.911158

29
Pd-K-t_108, G=-729.746850 a.u., freq(imag)=i274.11
C        1.988663    0.723700   -0.000010
C        1.985983   -0.685081    0.000007
C        3.273387   -1.274741    0.000015
C        4.430260   -0.499074    0.000006
C        4.369646    0.899056   -0.000011
C        3.117129    1.519886   -0.000020
H        3.323605   -2.359748    0.000029
H        5.397780   -0.995236    0.000013
H        5.274808    1.498033   -0.000018
H        3.008389    2.600477   -0.000033
O        0.891512   -1.424064    0.000016
F        0.737463    1.353832   -0.000019
Pd      -0.884837   -0.412299    0.000005
C       -2.345979    1.684194   -1.295545
C       -2.779468    0.992486   -0.000011
H       -2.647266    1.111948   -2.179065
H       -2.844468    2.663954   -1.350899
H       -1.268770    1.865762   -1.354009
H       -3.868333    0.980538   -0.000009
C       -2.345974    1.684228    1.295504
H       -1.268765    1.865798    1.353959
H       -2.844463    2.663989    1.350834
H       -2.647258    1.112005    2.179039
C       -2.101656   -2.006674    0.000027
C       -3.150912   -1.007826    0.000016
H       -1.920844   -2.570200    0.914907
H       -1.920847   -2.570223   -0.914839
H       -3.743391   -0.937108    0.909737
H       -3.743394   -0.937132   -0.909706

33
Pd-K-t_109, G=-744.989160 a.u., freq(imag)=i289.25
C       -2.733270   -1.905167    0.000036
C       -1.691546   -0.951547    0.000018
C       -2.100150    0.410177    0.000003
C       -3.431735    0.802542    0.000007
C       -4.435087   -0.175792    0.000026
C       -4.074220   -1.523586    0.000040
H       -2.446869   -2.953157    0.000048
H       -3.706218    1.852291   -0.000005
H       -5.478650    0.123977    0.000029
H       -4.845701   -2.290058    0.000055
O       -0.421394   -1.297702    0.000015
O       -1.025551    1.330345   -0.000018
C       -1.319405    2.723929   -0.000014
H       -0.361405    3.242657   -0.000024
H       -1.889227    2.995079   -0.896284
H       -1.889207    2.995078    0.896270
Pd       0.909582    0.357098   -0.000011
C        2.405905   -1.794303   -1.295488
C        2.866721   -1.118445    0.000000
H        2.705852   -1.219496   -2.179146
H        2.901064   -2.774941   -1.361886
H        1.326202   -1.956931   -1.321589
H        3.956250   -1.157094   -0.000005
C        2.405916   -1.794275    1.295507
H        1.326213   -1.956903    1.321619
H        2.901075   -2.774912    1.361923
H        2.705869   -1.219448    2.179150
C        2.259816    1.859293   -0.000031
C        3.262676    0.805125   -0.000023
H        2.155384    2.447949    0.914211
H        2.155378    2.447929   -0.914286
H        3.862522    0.741327    0.906152
H        3.862514    0.741305   -0.906202

37
Pd-K-t_110, G=-1051.064446 a.u., freq(imag)=i276.53
C        3.841717   -2.101279   -0.000012
C        2.473420   -2.315892    0.000002
C        1.557544   -1.225480   -0.000001
C        2.121726    0.086635   -0.000018
C        3.513674    0.281296   -0.000032
C        4.382459   -0.802176   -0.000029
H        4.512182   -2.958348   -0.000009
H        2.061075   -3.320913    0.000015
H        3.917915    1.292888   -0.000045
H        5.457654   -0.649956   -0.000039
O        0.266241   -1.443538    0.000012
C        1.265121    2.512924    1.441356
H        2.293638    2.888786    1.401883
H        0.575473    3.363545    1.449058
H        1.131385    1.944447    2.365681
C        1.265100    2.512901   -1.441419
H        2.293618    2.888763   -1.401967
H        1.131350    1.944410   -2.365732
H        0.575453    3.363523   -1.449123
P        0.900615    1.414755   -0.000020
Pd      -1.073862    0.245799    0.000005
C       -2.476248   -2.018167    1.294704
C       -2.915173   -1.340181    0.000039
H       -2.781303   -1.440165    2.175384
H       -2.975399   -2.998421    1.363444
H       -1.397495   -2.184027    1.329605
H       -4.003280   -1.299291    0.000049
C       -2.476271   -2.018199   -1.294616
H       -1.397519   -2.184063   -1.329530
H       -2.975425   -2.998453   -1.363324
H       -2.781339   -1.440217   -2.175304
C       -2.410340    1.815520   -0.000005
C       -3.373856    0.746521    0.000013
H       -2.299089    2.399057   -0.913785
H       -2.299080    2.399080    0.913759
H       -3.947288    0.601493   -0.911738
H       -3.947278    0.601518    0.911774

31
Pd-K-t_111, G=-1066.797143 a.u., freq(imag)=i313.22
C        4.395996    1.247911    0.000029
C        5.017132    0.005922    0.000021
C        4.375246   -1.239016    0.000007
C        3.033070    1.564804    0.000026
C        3.023279   -1.532387   -0.000001
C        1.874823    0.770034    0.000014
C        1.860234   -0.702524    0.000001
H        5.059445    2.110912    0.000040
H        6.104183   -0.003372    0.000025
H        5.031288   -2.107836    0.000003
H        2.820530    2.631405    0.000035
H        2.758370   -2.587007   -0.000011
O        0.747062   -1.336589   -0.000009
S        0.350607    1.591150    0.000015
Pd      -1.109190   -0.399025   -0.000009
C       -3.063625    1.443992   -1.301769
C       -3.324694    0.679800   -0.000007
H       -3.211582    0.802365   -2.177664
H       -3.789946    2.268351   -1.375592
H       -2.060899    1.870258   -1.363848
H       -4.393961    0.468394   -0.000017
C       -3.063642    1.443965    1.301774
H       -2.060916    1.870228    1.363876
H       -3.789962    2.268323    1.375604
H       -3.211612    0.802320    2.177653
C       -2.151195   -2.146546   -0.000028
C       -3.337140   -1.323867   -0.000027
H       -1.892246   -2.678688    0.915508
H       -1.892238   -2.678673   -0.915570
H       -3.935421   -1.360042    0.908239
H       -3.935411   -1.360025   -0.908299

33
Pd-K-t_112, G=-1067.997185 a.u., freq(imag)=i292.62
C        2.151417   -0.348343   -0.196613
C        1.680119    0.964711    0.091477
C        2.682353    1.970202    0.198617
C        4.024513    1.678340    0.011614
C        4.456362    0.376251   -0.293181
C        3.507294   -0.633989   -0.401574
H        2.352599    2.980048    0.425911
H        4.756656    2.478632    0.096261
H        5.509073    0.161927   -0.449880
H        3.809737   -1.649795   -0.647363
O        0.416064    1.255914    0.246861
S        0.933386   -1.659355   -0.312266
C        1.068796   -2.451672    1.347256
H        0.293017   -3.219059    1.413606
H        2.054454   -2.915877    1.431330
H        0.933169   -1.707303    2.132987
Pd      -1.004801   -0.313164   -0.117137
C       -2.267139    2.191415   -1.004098
C       -2.807384    1.306911    0.118869
H       -2.560967    1.814650   -1.990697
H       -2.709295    3.194237   -0.895075
H       -1.180688    2.293345   -0.966535
H       -3.894160    1.369593    0.083164
C       -2.381304    1.690694    1.536019
H       -1.298080    1.784609    1.634916
H       -2.832183    2.665885    1.778653
H       -2.751253    0.972030    2.276687
C       -2.428309   -1.731928   -0.469352
C       -3.349493   -0.632081   -0.297976
H       -2.397118   -2.490739    0.314075
H       -2.294456   -2.131518   -1.474802
H       -3.975625   -0.667171    0.590583
H       -3.880080   -0.308643   -1.190517

33
Pd-K-t_113, G=-1129.760027 a.u., freq(imag)=i261.45
C        4.347657    0.391372    0.787588
C        3.240500    1.141062    0.382423
C        2.113229    0.492686   -0.122686
C        2.109380   -0.904896   -0.203110
C        3.205760   -1.655658    0.204325
C        4.334321   -0.999637    0.700416
H        5.220395    0.906142    1.176236
H        3.262153    2.221586    0.465070
H        3.175879   -2.737147    0.126390
H        5.195119   -1.579561    1.016216
O        0.978065    1.170081   -0.553630
C        1.136268    2.546565   -0.967598
H        0.243127    2.791312   -1.540823
H        1.220675    3.205044   -0.098353
H        2.021140    2.633388   -1.602409
Cl       0.684052   -1.732183   -0.842549
Pd      -1.031680    0.327329   -0.040162
C       -2.460486   -1.774921    1.355911
C       -3.134166   -0.833290    0.360295
H       -2.471311   -1.366767    2.370938
H       -3.042489   -2.707611    1.372944
H       -1.432495   -2.045471    1.099317
H       -4.165991   -0.712430    0.684381
C       -3.178528   -1.266192   -1.104100
H       -2.202096   -1.494650   -1.542440
H       -3.774946   -2.188286   -1.157519
H       -3.674329   -0.521094   -1.733274
C       -2.000250    1.969575    0.610978
C       -3.154851    1.119989    0.786230
H       -2.014045    2.686785   -0.211257
H       -1.471916    2.311576    1.502427
H       -3.983498    1.318790    0.110828
H       -3.454501    0.947797    1.817145

33
Pd-K-t_114, G=-769.400116 a.u., freq(imag)=i247.26
C       -4.484888    0.016195   -0.309906
C       -3.423198    0.917592   -0.175772
C       -2.137090    0.435640    0.067914
C       -1.955074   -0.945534    0.163191
C       -2.989988   -1.849931    0.030733
C       -4.276676   -1.357944   -0.207468
H       -5.480901    0.403475   -0.497872
H       -3.610383    1.980823   -0.263536
H       -2.784389   -2.911620    0.117149
H       -5.105288   -2.049851   -0.313046
O       -1.014165    1.240870    0.230992
F       -0.679656   -1.418191    0.391639
C       -1.224796    2.666825    0.327102
H       -0.258351    3.096869    0.581889
H       -1.573884    3.064485   -0.630066
H       -1.946413    2.878234    1.120318
Pd       1.000426    0.318533    0.015590
C        2.320540   -1.893157   -1.216509
C        2.970107   -1.085780   -0.091532
H        2.532636   -1.467001   -2.201414
H        2.758540   -2.900940   -1.193957
H        1.238005   -2.019937   -1.112422
H        4.046607   -1.128942   -0.247238
C        2.700271   -1.561607    1.336611
H        1.638349   -1.657322    1.587915
H        3.139186   -2.563901    1.439846
H        3.179064   -0.917052    2.079520
C        2.264391    1.832376   -0.344832
C        3.310575    0.827341   -0.386771
H        2.237936    2.501784    0.517154
H        1.959978    2.295411   -1.285123
H        4.036453    0.893074    0.420706
H        3.758418    0.674560   -1.366233

41
Pd-K-t_115, G=-1090.703280 a.u., freq(imag)=i298.67
C       -3.324804   -1.478719   -0.324128
C       -2.151824   -0.801694    0.008502
C       -2.080646    0.602934   -0.044728
C       -3.228056    1.308346   -0.431498
C       -4.410230    0.644584   -0.760536
C       -4.451751   -0.746689   -0.707585
H       -3.377299   -2.560154   -0.297705
H       -3.201689    2.392510   -0.480005
H       -5.286745    1.210362   -1.059184
H       -5.362132   -1.277829   -0.968029
C       -0.717225    2.005556    2.113816
H        0.163481    2.574729    2.429581
H       -1.603628    2.641673    2.204460
H       -0.827618    1.145152    2.779965
C       -1.135736   -2.859106    0.803965
H       -0.206507   -3.128663    1.302080
H       -1.970579   -2.966326    1.501525
H       -1.288159   -3.495677   -0.072964
C       -0.489554    2.990033   -0.593306
H       -1.323755    3.642471   -0.317439
H        0.442147    3.528811   -0.393362
H       -0.543156    2.775157   -1.664437
O       -0.999539   -1.477898    0.416790
P       -0.489628    1.416072    0.373524
Pd       1.058225   -0.498636    0.034951
C        3.323875    1.313692    0.868623
C        3.329440    0.542882   -0.448561
H        3.613276    0.681496    1.713994
H        4.075573    2.113367    0.793606
H        2.362835    1.775383    1.100424
H        4.369919    0.288950   -0.643788
C        2.820105    1.259227   -1.694410
H        1.819615    1.677646   -1.580901
H        3.510799    2.087100   -1.913396
H        2.820814    0.602094   -2.569722
C        2.091830   -2.244749   -0.194082
C        3.277989   -1.471935   -0.433968
H        1.630184   -2.759288   -1.038493
H        2.013972   -2.767591    0.760743
H        3.672518   -1.519403   -1.445807
H        4.038041   -1.528772    0.341290

35
Pd-K-t_116, G=-1106.428221 a.u., freq(imag)=i283.20
C        4.315095   -1.602211    0.061587
C        5.018285   -0.425939    0.395613
C        4.489587    0.841544    0.493807
C        2.967696   -1.779896   -0.175800
C        3.164007    1.269770    0.258922
C        1.859550   -0.876805   -0.184204
C        2.023257    0.561667   -0.079171
H        4.913154   -2.508484    0.005655
H        6.081717   -0.533780    0.590010
H        5.177745    1.635897    0.770292
H        2.669479   -2.804618   -0.380503
H        3.033569    2.339593    0.373913
O        0.866826    1.263587   -0.331830
C        0.934050    2.679397   -0.624215
H        1.076773    3.257721    0.293060
H        1.738572    2.874530   -1.337465
H       -0.024349    2.927923   -1.074249
S        0.322575   -1.596506   -0.370233
Pd      -1.230904    0.325214   -0.022592
C       -2.923250   -1.734440    1.375204
C       -3.444430   -0.895500    0.212336
H       -3.016063   -1.206712    2.329711
H       -3.553086   -2.633672    1.441071
H       -1.888810   -2.062440    1.259948
H       -4.509590   -0.750713    0.386698
C       -3.309354   -1.472584   -1.194311
H       -2.296874   -1.788969   -1.451757
H       -3.959347   -2.357927   -1.251543
H       -3.657261   -0.769375   -1.957539
C       -2.374353    1.961510    0.332179
C       -3.512537    1.080789    0.435875
H       -2.314401    2.601776   -0.550674
H       -1.996105    2.418804    1.248738
H       -4.250298    1.192142   -0.355233
H       -3.944656    1.000035    1.430537

33
Pd-K-t_117, G=-1067.969242 a.u., freq(imag)=i314.86
C        4.609492    0.167269   -0.000230
C        3.490018    1.004074   -0.000189
C        2.209281    0.450568   -0.000089
C        2.001236   -0.943380   -0.000030
C        3.150954   -1.754409   -0.000072
C        4.435251   -1.215460   -0.000170
H        5.603473    0.604934   -0.000309
H        3.637598    2.077264   -0.000239
H        3.010911   -2.831384   -0.000027
H        5.297182   -1.877343   -0.000200
O        1.059805    1.263428   -0.000044
C        1.256128    2.679303   -0.000037
H        0.267074    3.130437    0.000044
H        1.803869    2.990002    0.896400
H        1.803734    2.990032   -0.896546
S        0.400213   -1.686769    0.000093
Pd      -0.960644    0.338835    0.000034
C       -2.903820   -1.565767    1.305391
C       -3.194969   -0.822786    0.000103
H       -3.089047   -0.927395    2.176680
H       -3.596968   -2.418451    1.375068
H       -1.883673   -1.945974    1.373855
H       -4.269642   -0.639521    0.000110
C       -2.903853   -1.565869   -1.305135
H       -1.883706   -1.946078   -1.373596
H       -3.597001   -2.418560   -1.374726
H       -3.089105   -0.927566   -2.176469
C       -2.101123    2.040288   -0.000018
C       -3.253052    1.170426    0.000024
H       -1.888325    2.592150   -0.917731
H       -1.888313    2.592217    0.917652
H       -3.851787    1.192058   -0.908171
H       -3.851775    1.192131    0.908225

37
Pd-K-t_118, G=-1107.644733 a.u., freq(imag)=i280.56
C       -4.334359    0.508691   -0.895313
C       -3.275121    1.244216   -0.353201
C       -2.113989    0.582027    0.041632
C       -2.009141   -0.813141   -0.103181
C       -3.074023   -1.530354   -0.654159
C       -4.240290   -0.872497   -1.049206
H       -5.234363    1.032375   -1.202436
H       -3.368626    2.318976   -0.254827
H       -2.981090   -2.605662   -0.771211
H       -5.063422   -1.436305   -1.475488
O       -1.017889    1.241921    0.591199
C       -1.193315    2.611198    1.008450
H       -0.300345    2.868172    1.575823
H       -1.292591    3.272460    0.142420
H       -2.074419    2.689008    1.650657
S       -0.510296   -1.676878    0.370593
C       -0.730638   -1.838778    2.191124
H        0.162183   -2.337170    2.577298
H       -0.839909   -0.858013    2.656292
H       -1.607033   -2.458624    2.389969
Pd       1.022348    0.381979    0.046720
C        2.535994   -1.366575   -1.824018
C        3.186068   -0.677503   -0.627444
H        2.469289   -0.701249   -2.690400
H        3.182053   -2.208399   -2.113025
H        1.543954   -1.772578   -1.618152
H        4.210824   -0.451919   -0.916671
C        3.270142   -1.461941    0.679246
H        2.314893   -1.877055    1.006950
H        3.956614   -2.305753    0.518105
H        3.686179   -0.859128    1.492456
C        2.034485    2.115814   -0.200932
C        3.185081    1.327747   -0.562761
H        2.046027    2.615632    0.769530
H        1.521332    2.668046   -0.990227
H        4.009350    1.353824    0.145833
H        3.493556    1.403603   -1.602520

37
Pd-K-t_119, G=-1435.833071 a.u., freq(imag)=i226.56
C        4.674781   -0.089400    0.000208
C        3.558421    0.743269    0.000240
C        2.252258    0.220065    0.000095
C        2.126674   -1.174504   -0.000082
C        3.227722   -2.027848   -0.000118
C        4.508095   -1.475536    0.000029
H        5.670573    0.342265    0.000323
H        3.705775    1.819583    0.000380
H        3.084667   -3.102835   -0.000258
H        5.372103   -2.132707    0.000003
P        0.801622    1.349662    0.000134
C        1.083915    2.450401   -1.452991
H        0.309637    3.223589   -1.476479
H        2.063157    2.936818   -1.406436
H        1.019778    1.865492   -2.374727
C        1.083825    2.450195    1.453433
H        0.309532    3.223365    1.476993
H        1.019651    1.865152    2.375081
H        2.063059    2.936639    1.406999
Cl       0.527842   -1.948022   -0.000278
Pd      -1.266369    0.221975   -0.000011
C       -2.864250   -1.828260    1.309456
C       -3.218396   -1.139511   -0.000177
H       -3.160047   -1.226981    2.174850
H       -3.435538   -2.768431    1.359838
H       -1.808610   -2.090673    1.417247
H       -4.288298   -0.952619   -0.000153
C       -2.864254   -1.827931   -1.309984
H       -1.808616   -2.090323   -1.417844
H       -3.435548   -2.768086   -1.360604
H       -3.160048   -1.226431   -2.175226
C       -2.388453    1.963385    0.000209
C       -3.484284    1.051442    0.000097
H       -2.165933    2.504560   -0.917999
H       -2.165929    2.504329    0.918552
H       -4.055193    0.951760   -0.917706
H       -4.055188    0.951529    0.917878

39
Pd-K-t_120, G=-1412.494044 a.u., freq(imag)=i268.56
C        4.179798   -2.039854   -0.000075
C        2.808793   -2.117236   -0.000099
C        1.789485   -1.097523   -0.000061
C        5.023202   -0.897281   -0.000006
C        2.072459    0.321656    0.000015
C        4.633127    0.418079    0.000053
C        3.309146    0.936210    0.000059
H        4.695528   -2.997102   -0.000116
H        2.404531   -3.126090   -0.000155
H        6.092241   -1.094249   -0.000001
H        5.422376    1.165313    0.000099
C        0.864540    2.558790   -1.455787
H        0.822535    1.967350   -2.374677
H        0.059539    3.299736   -1.487854
H        1.822324    3.086799   -1.408211
H        3.288658    2.024226    0.000110
C        0.864546    2.558745    1.455908
H        0.059534    3.299678    1.488008
H        0.822560    1.967276    2.374779
H        1.822319    3.086774    1.408339
S        0.193061   -1.711278   -0.000115
P        0.585725    1.459682    0.000044
Pd      -1.350864    0.224145    0.000016
C       -3.056977   -1.942116    1.306589
C       -3.383581   -1.228094   -0.000038
H       -3.259364   -1.307615    2.176214
H       -3.716388   -2.819574    1.390724
H       -2.027189   -2.297431    1.375908
H       -4.456409   -1.054724   -0.000013
C       -3.057016   -1.941963   -1.306758
H       -2.027230   -2.297270   -1.376151
H       -3.716430   -2.819411   -1.390976
H       -3.259430   -1.307360   -2.176303
C       -2.605224    1.882696    0.000138
C       -3.650321    0.902891    0.000094
H       -2.440874    2.448592   -0.916130
H       -2.440844    2.448476    0.916473
H       -4.227498    0.805630   -0.914451
H       -4.227470    0.805518    0.914644

37
Pd-K-t_121, G=-1374.045039 a.u., freq(imag)=i294.42
C        4.626295   -0.391565   -0.000015
C        3.602055    0.549429   -0.000028
C        2.256525    0.147217   -0.000013
C        1.911596   -1.224239    0.000015
C        2.966716   -2.163317    0.000028
C        4.294034   -1.753372    0.000014
H        5.665129   -0.074709   -0.000026
H        3.851818    1.608899   -0.000050
H        2.722834   -3.221598    0.000050
H        5.082923   -2.501827    0.000024
P        0.888404    1.346001   -0.000030
C        1.198682    2.455905   -1.444836
H        0.455151    3.259109   -1.460677
H        2.200475    2.897016   -1.402908
H        1.104940    1.874598   -2.366254
C        1.198695    2.455960    1.444732
H        0.455165    3.259166    1.460548
H        1.104960    1.874688    2.366173
H        2.200488    2.897068    1.402778
S        0.241475   -1.799521    0.000035
Pd      -1.113636    0.245874    0.000000
C       -2.993535   -1.799223    1.302406
C       -3.260833   -1.048497    0.000036
H       -3.156689   -1.154322    2.174241
H       -3.707830   -2.635028    1.382214
H       -1.983990   -2.208144    1.370126
H       -4.322716   -0.806765    0.000037
C       -2.993549   -1.799276   -1.302306
H       -1.984004   -2.208198   -1.370021
H       -3.707844   -2.635085   -1.382071
H       -3.156713   -1.154411   -2.174165
C       -2.250705    1.999526   -0.000032
C       -3.353332    1.079544   -0.000008
H       -2.058830    2.559087   -0.915052
H       -2.058823    2.559126    0.914962
H       -3.942370    1.027437   -0.911743
H       -3.942362    1.027476    0.911734

41
Pd-K-t_122, G=-1413.714106 a.u., freq(imag)=i259.81
C        4.554152   -0.139979   -0.614884
C        3.523036    0.761353   -0.350639
C        2.213108    0.310829   -0.125247
C        1.962577   -1.073371   -0.163453
C        2.993435   -1.977391   -0.442229
C        4.288709   -1.509416   -0.664937
H        5.560407    0.228159   -0.789846
H        3.746777    1.824009   -0.324597
H        2.780467   -3.040974   -0.491413
H        5.085513   -2.213678   -0.883524
P        0.835069    1.481674    0.199252
C        1.087051    2.861298   -0.996490
H        0.325956    3.628273   -0.823894
H        2.072943    3.322708   -0.883912
H        0.980557    2.487669   -2.018630
C        1.222030    2.249075    1.832721
H        0.482140    3.025002    2.053340
H        1.175381    1.493298    2.621518
H        2.219895    2.699911    1.830312
S        0.315478   -1.749775    0.142797
C        0.466636   -2.166584    1.930187
H        0.671953   -1.273276    2.522516
H       -0.481815   -2.608015    2.242881
H        1.266797   -2.898779    2.055894
Pd      -1.180550    0.318220    0.007177
C       -3.161428   -1.928467    0.699186
C       -3.243856   -0.969596   -0.481549
H       -3.353220   -1.429422    1.655104
H       -3.940725   -2.695856    0.577866
H       -2.205404   -2.451289    0.762790
H       -4.291380   -0.706586   -0.596190
C       -2.748744   -1.471778   -1.830886
H       -1.729677   -1.864190   -1.809295
H       -3.408030   -2.291756   -2.155642
H       -2.805277   -0.694899   -2.600643
C       -2.301352    2.066339    0.019872
C       -3.402562    1.178791   -0.184298
H       -1.999413    2.698519   -0.813260
H       -2.182578    2.521152    1.002683
H       -3.884870    1.219566   -1.155530
H       -4.071514    1.007018    0.653686

31
Pd-K-t_123, G=-1451.530887 a.u., freq(imag)=i285.68
C        4.390538    1.568304   -0.000009
C        5.179510    0.391773   -0.000155
C        4.725973   -0.905279   -0.000265
C        3.022557    1.713965    0.000056
C        3.384630   -1.359444   -0.000259
C        1.938598    0.764642    0.000003
C        2.200553   -0.653585   -0.000145
H        4.948115    2.501581    0.000062
H        6.256469    0.537004   -0.000181
H        5.474342   -1.692730   -0.000371
H        2.671764    2.742177    0.000170
H        3.278395   -2.440834   -0.000361
S        0.383732    1.461511    0.000129
Cl       0.791336   -1.746470   -0.000198
Pd      -1.316297   -0.390051    0.000013
C       -3.049831    1.679656   -1.306259
C       -3.435485    0.993725    0.000220
H       -3.317448    1.074003   -2.177727
H       -3.628722    2.612725   -1.372044
H       -1.992862    1.942000   -1.379566
H       -4.520730    0.910297    0.000278
C       -3.049693    1.679433    1.306776
H       -1.992720    1.941782    1.380007
H       -3.628590    2.612482    1.372788
H       -3.317200    1.073626    2.178169
C       -2.608285   -1.965113   -0.000082
C       -3.681129   -1.004979    0.000055
H       -2.419221   -2.523023    0.918435
H       -2.419301   -2.522850   -0.918720
H       -4.271311   -0.969410    0.912380
H       -4.271398   -0.969248   -0.912207

35
Pd-K-t_124, G=-1429.423173 a.u., freq(imag)=i284.18
C        4.273841    1.675598    0.016442
C        4.976126    0.595724   -0.582212
C        4.486913   -0.654951   -0.864485
C        2.948214    1.776279    0.362722
C        3.184603   -1.160329   -0.603591
C        1.851328    0.850239    0.231724
C        2.053529   -0.542608   -0.108433
H        4.867494    2.566805    0.205085
H        6.018944    0.782952   -0.824997
H        5.175868   -1.366149   -1.311994
H        2.648718    2.735373    0.776969
H        3.063296   -2.214122   -0.843866
S        0.310922    1.509213    0.535465
S        0.648646   -1.687688    0.078471
C        0.771316   -2.041710    1.883908
H        0.689640   -1.120930    2.462959
H       -0.060874   -2.707185    2.123576
H        1.717482   -2.550251    2.080246
Pd      -1.295157   -0.321641   -0.088892
C       -2.749475    2.066359   -1.245463
C       -3.325330    1.123998   -0.193870
H       -2.836206    1.648082   -2.253680
H       -3.343653    2.992343   -1.229204
H       -1.706873    2.341204   -1.076220
H       -4.388228    1.036023   -0.406311
C       -3.213586    1.535355    1.271732
H       -2.202723    1.801711    1.585905
H       -3.850501    2.419751    1.422945
H       -3.587825    0.754562    1.942004
C       -2.522002   -1.857573   -0.690759
C       -3.570876   -0.876558   -0.686877
H       -2.529740   -2.615243    0.093368
H       -2.148272   -2.209174   -1.652184
H       -4.326210   -0.990396    0.085818
H       -3.963813   -0.593193   -1.659410

29
Pd-K-t_125, G=-1413.100997 a.u., freq(imag)=i278.05
C        3.346842    1.560360   -0.000027
C        2.209652    0.754433   -0.000020
C        2.245946   -0.646791    0.000023
C        3.540797   -1.216603    0.000062
C        4.690020   -0.436260    0.000057
C        4.603037    0.960270    0.000012
H        3.243156    2.640708   -0.000061
H        3.619004   -2.299864    0.000097
H        5.662784   -0.920757    0.000088
H        5.497597    1.575496    0.000009
S        0.858043   -1.737939    0.000027
Cl       0.639429    1.601779   -0.000073
Pd      -1.089281   -0.392568    0.000004
C       -2.723338    1.701624   -1.302945
C       -3.058236    0.979007   -0.000035
H       -2.958065    1.081662   -2.174961
H       -3.342453    2.610308   -1.372387
H       -1.678602    2.009951   -1.384800
H       -4.136202    0.828311   -0.000029
C       -2.723333    1.701725    1.302816
H       -1.678595    2.010049    1.384648
H       -3.342441    2.610419    1.372185
H       -2.958067    1.081833    2.174881
C       -2.240528   -2.085810    0.000093
C       -3.319143   -1.141403    0.000062
H       -2.023830   -2.630946    0.916846
H       -2.023853   -2.631031   -0.916614
H       -3.901367   -1.057230    0.913758
H       -3.901386   -1.057314   -0.913630

33
Pd-K-t_126, G=-1390.980688 a.u., freq(imag)=i301.50
C       -2.095843    0.652467   -0.139723
C       -2.196716   -0.745257    0.022607
C       -3.463937   -1.325725   -0.193396
C       -4.561454   -0.553308   -0.559455
C       -4.438128    0.829900   -0.730653
C       -3.198161    1.428096   -0.519048
H       -3.569164   -2.400638   -0.077889
H       -5.521169   -1.036843   -0.724326
H       -5.291707    1.430599   -1.030425
H       -3.074764    2.499922   -0.649468
S       -0.534314    1.487108    0.167503
S       -0.847987   -1.787252    0.497264
C       -0.682667    1.773220    1.979628
H       -0.838364    0.819244    2.486432
H        0.248335    2.230179    2.324003
H       -1.517952    2.452137    2.166122
Pd       1.059414   -0.450360    0.055061
C        3.012120    1.810355    0.627036
C        3.074846    0.836573   -0.548508
H        3.287522    1.327586    1.571479
H        3.730902    2.628093    0.458614
H        2.027747    2.266259    0.752413
H        4.132866    0.640607   -0.715046
C        2.517303    1.344868   -1.876415
H        1.495894    1.723560   -1.799941
H        3.151464    2.168902   -2.241255
H        2.531163    0.562610   -2.643543
C        2.220927   -2.150238    0.068975
C        3.284820   -1.241431   -0.246748
H        1.852111   -2.810647   -0.712986
H        2.173589   -2.566471    1.074232
H        3.706449   -1.317926   -1.245578
H        4.020185   -1.055436    0.532282

33
Pd-K-t_127, G=-1452.762055 a.u., freq(imag)=i253.82
C       -3.277038    1.685206   -0.084943
C       -2.184392    0.869099    0.191616
C       -2.193606   -0.496202   -0.129013
C       -3.327099   -1.031180   -0.755831
C       -4.426608   -0.221302   -1.040775
C       -4.400890    1.131767   -0.703111
H       -3.247609    2.737361    0.176714
H       -3.339372   -2.084770   -1.017406
H       -5.298076   -0.648959   -1.525800
H       -5.253115    1.767526   -0.921757
S       -0.823837   -1.610918    0.200950
C       -0.990682   -1.892778    2.013053
H       -1.953701   -2.373359    2.197466
H       -0.181177   -2.567750    2.300583
H       -0.913459   -0.955628    2.565245
Cl      -0.774963    1.608777    0.961186
Pd       1.186409   -0.321715   -0.081359
C        3.072473    1.383540    1.219487
C        3.091756    1.098174   -0.278188
H        3.634518    0.633093    1.783247
H        3.567678    2.352743    1.380997
H        2.071283    1.466540    1.655258
H        4.131463    1.074625   -0.594142
C        2.346392    2.058148   -1.197521
H        1.288846    2.192943   -0.950862
H        2.822114    3.045981   -1.104232
H        2.425062    1.757319   -2.246451
C        2.288934   -1.847660   -0.877908
C        3.346366   -0.877864   -0.927799
H        1.800531   -2.136407   -1.807980
H        2.344280   -2.637690   -0.129398
H        3.638251   -0.529461   -1.914602
H        4.169781   -1.023419   -0.234100

35
Pd-K-t_128, G=-721.689796 a.u., freq(imag)=i224.90
C       -3.340944    1.375298   -0.000043
C       -1.025194    2.287344   -0.000011
C       -3.825222    0.113861   -0.000055
C       -1.561203   -0.076101   -0.000025
H       -4.841173   -0.249298   -0.000070
N       -2.729456   -0.753513   -0.000044
N       -1.952575    1.244202   -0.000025
C       -2.876190   -2.211386   -0.000051
H       -2.416065   -2.635683    0.893550
H       -3.939707   -2.452062   -0.000073
H       -2.416028   -2.635679   -0.893634
H       -1.462308    3.287956   -0.000014
H       -3.839413    2.332288   -0.000045
N        0.220835    2.040369    0.000003
C        1.122702    3.193226    0.000013
H        1.765648    3.154116    0.883339
H        1.765648    3.154131   -0.883315
H        0.580575    4.146644    0.000021
Pd       0.485121   -0.405234    0.000005
C        2.979989    0.374352    1.317811
C        2.835894   -0.378344    0.000053
H        2.943374   -0.314451    2.168102
H        3.969103    0.858095    1.336923
H        2.229388    1.148552    1.484049
H        3.603302   -1.147590    0.000068
C        2.980048    0.374358   -1.317695
H        2.229458    1.148563   -1.483959
H        3.969165    0.858096   -1.336763
H        2.943464   -0.314441   -2.167991
C        0.417825   -2.474883   -0.000010
C        1.832316   -2.354484    0.000017
H       -0.070072   -2.793289   -0.918976
H       -0.070105   -2.793303    0.918933
H        2.364228   -2.584366   -0.917524
H        2.364194   -2.584382    0.917573

31
Pd-K-t_129, G=-702.292099 a.u., freq(imag)=i218.35
C       -3.370530   -1.299206   -0.000266
C       -1.094106   -2.338340   -0.000144
C       -3.767468   -0.011070   -0.000354
C       -1.491911    0.049398   -0.000271
H       -4.756813    0.420820   -0.000426
N       -2.613365    0.788007   -0.000379
N       -1.970704   -1.259323   -0.000217
C       -2.686230    2.250647   -0.000280
H       -3.218998    2.590208   -0.892334
H       -3.215608    2.590369    0.893741
H       -1.677926    2.653082   -0.002271
O        0.112366   -2.176514   -0.000072
H       -1.571167   -3.326651   -0.000151
H       -3.930556   -2.221952   -0.000269
Pd       0.568821    0.233317   -0.000001
C        2.855977   -0.955205   -1.304490
C        2.900274   -0.171468    0.000423
H        2.865965   -0.293456   -2.176306
H        3.768062   -1.569653   -1.354717
H        2.007551   -1.638861   -1.386195
H        3.805850    0.428386    0.000606
C        2.855518   -0.955313    1.305253
H        2.007063   -1.638976    1.386602
H        3.767585   -1.569765    1.355749
H        2.865201   -0.293638    2.177130
C        0.860559    2.266503    0.000111
C        2.241468    1.894844    0.000426
H        0.441888    2.674477    0.919190
H        0.442383    2.674526   -0.919174
H        2.800786    2.057485    0.916642
H        2.801220    2.057604   -0.915503

31
Pd-K-t_130, G=-1025.245605 a.u., freq(imag)=i242.95
C        3.503755   -1.111988   -0.000047
C        1.338969   -2.302900   -0.000049
C        3.820979    0.196480   -0.000029
C        1.543184    0.120034   -0.000014
H        4.782419    0.686594   -0.000029
N        2.621118    0.924440   -0.000010
N        2.102296   -1.161862   -0.000038
C        2.602473    2.391229    0.000015
H        2.097079    2.758688    0.893792
H        3.632372    2.748711   -0.000005
H        2.097035    2.758716   -0.893726
H        1.911186   -3.229076   -0.000069
H        4.117319   -1.999523   -0.000066
S       -0.296193   -2.291447   -0.000034
Pd      -0.525339    0.279878    0.000008
C       -3.094048   -0.631826    1.310886
C       -2.972360    0.136838    0.000035
H       -2.920570    0.014453    2.177654
H       -4.127012   -1.003474    1.390937
H       -2.430920   -1.494747    1.394248
H       -3.774377    0.869170    0.000057
C       -3.094083   -0.631783   -1.310839
H       -2.430952   -1.494697   -1.394250
H       -4.127048   -1.003436   -1.390870
H       -2.920636    0.014526   -2.177590
C       -0.658396    2.345321    0.000035
C       -2.064615    2.111917    0.000050
H       -0.205269    2.713769   -0.918394
H       -0.205246    2.713747    0.918461
H       -2.604877    2.328685   -0.916134
H       -2.604854    2.328662    0.916254

34
Pd-K-t_131, G=-704.474289 a.u., freq(imag)=i271.34
C        2.194910    0.664165   -0.000097
C        3.588948    0.584901   -0.000149
C        4.195551   -0.672074   -0.000148
C        3.381541   -1.800079   -0.000095
C        1.992649   -1.630671   -0.000045
N        1.398839   -0.433021   -0.000045
H        5.277031   -0.763482   -0.000188
H        4.183472    1.493207   -0.000189
H        3.800723   -2.800582   -0.000091
H        1.338534   -2.495820   -0.000003
C        1.526954    1.967291   -0.000097
H        2.157770    2.860046   -0.000138
N        0.249552    2.070987   -0.000050
C       -0.354426    3.401538   -0.000054
H       -0.987328    3.508052   -0.885733
H       -0.987274    3.508082    0.885661
H        0.404363    4.191737   -0.000090
Pd      -0.867512    0.262593    0.000028
C       -1.310306   -2.310185    1.318138
C       -1.946146   -1.869303    0.000113
H       -1.907463   -1.975208    2.172255
H       -1.299960   -3.410245    1.344580
H       -0.286901   -1.962977    1.472985
H       -2.947977   -2.292086    0.000161
C       -1.310408   -2.310241   -1.317943
H       -0.287016   -1.963039   -1.472884
H       -1.300064   -3.410303   -1.344337
H       -1.907633   -1.975302   -2.172027
C       -2.713969    1.125674    0.000080
C       -3.225020   -0.210826    0.000127
H       -2.803175    1.706739   -0.917922
H       -2.803105    1.706776    0.918066
H       -3.699454   -0.555902   -0.914088
H       -3.699386   -0.555865    0.914391

32
Pd-K-t_132, G=-665.962163 a.u., freq(imag)=i301.14
C        2.349537    0.726586    0.000067
C        3.741825    0.519069    0.000225
C        3.931901   -0.868229    0.000045
C        2.650186   -1.449611   -0.000212
N        1.701804   -0.492514   -0.000208
H        4.503754    1.288948    0.000435
H        4.873657   -1.402112    0.000083
H        2.388815   -2.500508   -0.000403
C        1.558701    1.901452    0.000093
H        2.069010    2.871273    0.000211
N        0.256139    1.849708   -0.000061
C       -0.460775    3.115074   -0.000343
H        0.224738    3.974719    0.000631
H       -1.106276    3.200239   -0.883339
H       -1.108059    3.199625    0.881387
Pd      -0.356696   -0.385795   -0.000146
C       -2.796662    0.646600   -1.309388
C       -2.741640   -0.140930    0.000432
H       -2.799797   -0.031863   -2.170036
H       -3.735695    1.222022   -1.344818
H       -1.968612    1.343183   -1.441603
H       -3.637196   -0.761172    0.000543
C       -2.795941    0.646062    1.310609
H       -1.967711    1.342456    1.442750
H       -3.734867    1.221616    1.346712
H       -2.798786   -0.032765    2.170970
C       -0.606754   -2.409711   -0.000380
C       -2.006047   -2.097430   -0.000113
H       -0.164924   -2.799151    0.916131
H       -0.165195   -2.798851   -0.917149
H       -2.558067   -2.312683    0.911420
H       -2.558365   -2.312343   -0.911547

30
Pd-K-t_133, G=-685.065080 a.u., freq(imag)=i252.93
C       -2.143709   -0.930140    0.000049
C       -3.530907   -1.056741    0.000060
C       -4.316125    0.099472    0.000017
C       -3.674878    1.333702   -0.000035
C       -2.274912    1.380572   -0.000043
N       -1.518736    0.277798   -0.000002
H       -5.399279    0.033443    0.000024
H       -3.982325   -2.044377    0.000101
H       -4.237398    2.261321   -0.000070
H       -1.751316    2.329663   -0.000082
C       -1.267314   -2.117419    0.000093
H       -1.751794   -3.106117    0.000135
O       -0.044454   -2.028204    0.000084
Pd       0.623370    0.226710   -0.000011
C        2.883072   -1.013123   -1.302985
C        2.987901   -0.222555   -0.000010
H        2.930768   -0.360279   -2.180068
H        3.750396   -1.687447   -1.352246
H        1.989029   -1.637820   -1.374601
H        3.960059    0.265146   -0.000037
C        2.883092   -1.013018    1.303031
H        1.989049   -1.637707    1.374712
H        3.750415   -1.687340    1.352331
H        2.930805   -0.360104    2.180060
C        1.095361    2.188026   -0.000092
C        2.469123    1.743301   -0.000085
H        0.705636    2.631344    0.917666
H        0.705622    2.631272   -0.917878
H        3.028954    1.934495    0.911726
H        3.028940    1.934422   -0.911920

32
Pd-K-t_134, G=-686.219110 a.u., freq(imag)=i247.96
C        1.897400    1.664114   -0.000419
H        2.597192    2.503509   -0.000606
N        0.625360    1.884464   -0.000336
C        0.165789    3.274018   -0.000496
H       -0.449296    3.454121   -0.887169
H       -0.449112    3.454386    0.886250
H        1.006329    3.976782   -0.000688
C        2.494232    0.363936   -0.000281
C        3.803791   -0.049722   -0.000347
O        1.664994   -0.737494   -0.000038
C        3.785387   -1.473923   -0.000135
H        4.674389    0.591976   -0.000526
C        2.472214   -1.840556    0.000046
H        4.636551   -2.139600   -0.000119
H        1.967576   -2.794469    0.000236
Pd      -0.759646    0.283295    0.000029
C       -1.349507   -2.172140    1.306785
C       -1.997277   -1.718164    0.000461
H       -1.902076   -1.809170    2.178425
H       -1.380120   -3.271487    1.334771
H       -0.300655   -1.877976    1.420371
H       -3.017984   -2.092119    0.000644
C       -1.349790   -2.172583   -1.305848
H       -0.300964   -1.878453   -1.419758
H       -1.380409   -3.271939   -1.333458
H       -1.902547   -1.809905   -2.177492
C       -2.503453    1.324622   -0.000025
C       -3.121476    0.026193    0.000257
H       -2.538163    1.910921   -0.917984
H       -2.538022    1.911254    0.917726
H       -3.630229   -0.267901   -0.913753
H       -3.630076   -0.267574    0.914456

34
Pd-K-t_135, G=-991.073440 a.u., freq(imag)=i248.70
C        2.345934    0.549180   -0.000133
C        3.735795    0.357281   -0.000203
C        4.255595   -0.934788   -0.000201
C        3.368685   -2.006767   -0.000131
C        1.997676   -1.736338   -0.000065
N        1.478562   -0.503671   -0.000066
H        5.329003   -1.096850   -0.000255
H        4.393251    1.220604   -0.000256
H        3.715845   -3.034291   -0.000126
H        1.290424   -2.558045   -0.000011
C        1.796475    1.898072   -0.000133
H        2.498492    2.728104   -0.000206
C       -0.277140    3.914594   -0.000075
H       -0.871249    4.156494   -0.887255
H       -0.871460    4.156514    0.886957
H        0.632692    4.520761    0.000027
P        0.141460    2.123241   -0.000005
Pd      -0.991626    0.112346    0.000060
C       -1.232955   -2.468736    1.321684
C       -1.889355   -2.087215    0.000094
H       -1.868942   -2.190298    2.167830
H       -1.123761   -3.564267    1.349112
H       -0.245128   -2.033678    1.488803
H       -2.882927   -2.526478    0.000132
C       -1.233058   -2.468730   -1.321549
H       -0.245240   -2.033682   -1.488737
H       -1.123880   -3.564262   -1.348994
H       -1.869107   -2.190278   -2.167644
C       -2.899295    0.933048    0.000161
C       -3.322067   -0.425347    0.000167
H       -3.002286    1.508257   -0.918471
H       -3.002196    1.508238    0.918814
H       -3.744210   -0.821599   -0.917919
H       -3.744126   -0.821617    0.918283

30
Pd-K-t_136, G=-1008.026411 a.u., freq(imag)=i273.05
C       -2.262508    0.829538   -0.000019
C       -3.663461    0.851686   -0.000030
C       -4.373830   -0.348689   -0.000035
C       -3.653575   -1.537404   -0.000028
C       -2.253570   -1.486954   -0.000017
N       -1.562466   -0.342597   -0.000012
H       -5.459004   -0.350243   -0.000044
H       -4.180547    1.805863   -0.000035
H       -4.150084   -2.501902   -0.000032
H       -1.677567   -2.403943   -0.000011
C       -1.528282    2.082682   -0.000013
H       -2.132209    2.989972   -0.000019
S        0.103419    2.221362    0.000001
Pd       0.612036   -0.272974    0.000005
C        3.117278    0.714618    1.310159
C        3.081795   -0.068097    0.000025
H        3.031132    0.054545    2.179106
H        4.097277    1.209565    1.377687
H        2.354060    1.490272    1.394503
H        3.970305   -0.695130    0.000033
C        3.117301    0.714613   -1.310111
H        2.354082    1.490266   -1.394473
H        4.097300    1.209564   -1.377622
H        3.031174    0.054538   -2.179058
C        0.929089   -2.286663    0.000008
C        2.332880   -1.987587    0.000020
H        0.494659   -2.680079   -0.920239
H        0.494644   -2.680078    0.920248
H        2.872497   -2.223231   -0.913146
H        2.872481   -2.223230    0.913195

28
Pd-K-t_137, G=-646.571053 a.u., freq(imag)=i282.93
C       -2.293295   -0.847223    0.000042
C       -3.695418   -0.656955    0.000035
C       -3.902821    0.719415   -0.000024
C       -2.621677    1.323399   -0.000051
N       -1.661435    0.391991   -0.000012
H       -4.445885   -1.437623    0.000069
H       -4.850777    1.241994   -0.000046
H       -2.379830    2.379289   -0.000097
C       -1.477180   -1.993112    0.000090
H       -1.950784   -2.986588    0.000133
O       -0.216213   -1.932779    0.000086
Pd       0.394430    0.260736   -0.000011
C        2.619721   -1.090108   -1.296808
C        2.720148   -0.283238    0.000004
H        2.641756   -0.439148   -2.177973
H        3.494832   -1.755358   -1.360890
H        1.724364   -1.713696   -1.343634
H        3.704161    0.183325   -0.000020
C        2.619730   -1.089994    1.296888
H        1.724374   -1.713578    1.343776
H        3.494842   -1.755240    1.361021
H        2.641773   -0.438957    2.177996
C        0.897882    2.217996   -0.000098
C        2.251491    1.708595   -0.000082
H        0.527422    2.681440    0.914529
H        0.527413    2.681361   -0.914761
H        2.825405    1.872328    0.909209
H        2.825396    1.872247   -0.909393

28
Pd-K-t_138, G=-969.543187 a.u., freq(imag)=i304.19
C        2.443935    0.676236    0.000160
C        3.820478    0.297578    0.000178
C        3.851593   -1.084662    0.000046
C        2.494832   -1.516185   -0.000049
N        1.659056   -0.478281    0.000017
H        4.660401    0.980686    0.000277
H        4.721162   -1.728929    0.000018
H        2.126043   -2.534448   -0.000162
C        1.852802    1.930045    0.000256
H        2.503459    2.803818    0.000366
S        0.181344    2.183948    0.000213
Pd      -0.409674   -0.289117   -0.000045
C       -2.871848    0.816239   -1.304291
C       -2.841171    0.016311   -0.000105
H       -2.785788    0.158682   -2.176759
H       -3.843633    1.329206   -1.379128
H       -2.086824    1.570747   -1.375137
H       -3.757427   -0.572622   -0.000198
C       -2.871947    0.815978    1.304239
H       -2.086925    1.570469    1.375296
H       -3.843736    1.328933    1.379103
H       -2.785956    0.158245    2.176581
C       -0.773488   -2.301739   -0.000252
C       -2.161986   -1.924467   -0.000271
H       -0.357353   -2.719071    0.916559
H       -0.357280   -2.718894   -0.917110
H       -2.717652   -2.137416    0.909865
H       -2.717577   -2.137235   -0.910495

28
Pd-K-t_139, G=-666.796219 a.u., freq(imag)=i261.90
C       -2.483119   -0.816554    0.000092
C       -3.843370   -0.623222    0.000106
C       -4.064199    0.781931    0.000030
C       -2.831597    1.369250   -0.000027
O       -1.851525    0.420312    0.000009
H       -4.594538   -1.401857    0.000164
H       -5.015419    1.294874    0.000018
H       -2.496491    2.395356   -0.000091
C       -1.625010   -1.965926    0.000141
H       -2.112004   -2.951420    0.000206
O       -0.389445   -1.881648    0.000114
Pd       0.477404    0.261317   -0.000022
C        2.687251   -1.113490   -1.301369
C        2.883975   -0.337475   -0.000036
H        2.793461   -0.471159   -2.180881
H        3.482388   -1.870643   -1.354769
H        1.734293   -1.645810   -1.361209
H        3.906501    0.037231   -0.000076
C        2.687301   -1.113349    1.301388
H        1.734345   -1.645664    1.361322
H        3.482440   -1.870496    1.354841
H        2.793544   -0.470923    2.180828
C        1.165642    2.144562   -0.000139
C        2.505003    1.589520   -0.000134
H        0.811581    2.619428    0.917591
H        0.811546    2.619328   -0.917906
H        3.072160    1.770249    0.910353
H        3.072126    1.770149   -0.910661

28
Pd-K-t_140, G=-989.783266 a.u., freq(imag)=i250.42
C       -2.545907    1.810053    0.000067
C       -3.882819    1.503044    0.000053
C       -3.957079    0.092765   -0.000007
C       -2.653080   -0.385862   -0.000026
O       -1.784280    0.689949    0.000020
H       -2.009161    2.747334    0.000107
H       -4.702208    2.207519    0.000082
H       -4.850283   -0.517539   -0.000034
C       -2.154093   -1.699535   -0.000081
H       -2.918791   -2.476158   -0.000116
S       -0.577656   -2.229834   -0.000100
Pd       0.868021   -0.350962   -0.000013
C        1.474172    2.071107    1.303268
C        2.129894    1.627392    0.000076
H        2.026404    1.715154    2.177609
H        1.485480    3.171095    1.331699
H        0.426232    1.763721    1.411614
H        3.157040    1.982110    0.000085
C        1.474164    2.071216   -1.303076
H        0.426223    1.763842   -1.411440
H        1.485474    3.171206   -1.331415
H        2.026389    1.715334   -2.177450
C        2.598743   -1.448691   -0.000044
C        3.238607   -0.163360    0.000006
H        2.604977   -2.034304   -0.918484
H        2.604967   -2.034369    0.918354
H        3.744701    0.129171   -0.915827
H        3.744698    0.129103    0.915862

39
Pd-K-t_141, G=-836.769198 a.u., freq(imag)=i272.99
C        3.168808    0.361150   -0.000044
C        1.428762   -1.427561   -0.000034
C        2.479876   -2.356854   -0.000049
C        3.828525   -1.932608   -0.000059
C        4.205656   -0.606347   -0.000056
C        3.072159    1.737347   -0.000040
C        0.939233    0.948525   -0.000033
H        2.251781   -3.413962   -0.000049
H        4.601264   -2.698082   -0.000069
H        5.242777   -0.293151   -0.000063
H        3.836842    2.497010   -0.000046
N        1.718351    2.057034   -0.000038
N        1.835899   -0.081392   -0.000038
C        1.237414    3.431793   -0.000002
H        2.099385    4.101283   -0.000195
H        0.635866    3.627278   -0.890268
H        0.636196    3.627360    0.890473
N        0.107313   -1.602604   -0.000016
C       -0.299754   -2.997737   -0.000015
H       -1.385812   -3.080265    0.000008
H        0.071220   -3.537872   -0.887244
H        0.071258   -3.537882    0.887193
Pd      -1.007593    0.350056    0.000005
C       -3.045798   -1.392819    1.323388
C       -3.186014   -0.638196    0.000084
H       -3.309157   -0.733863    2.159574
H       -3.756377   -2.235902    1.342600
H       -2.047389   -1.782550    1.518502
H       -4.206961   -0.258240    0.000120
C       -3.045893   -1.392824   -1.323228
H       -2.047497   -1.782551   -1.518415
H       -3.756469   -2.235912   -1.342383
H       -3.309318   -0.733874   -2.159397
C       -1.826365    2.260130    0.000005
C       -3.049891    1.531072    0.000070
H       -1.537752    2.771057   -0.916537
H       -1.537665    2.771091    0.916501
H       -3.637123    1.532361   -0.913731
H       -3.637042    1.532384    0.913925

43
Pd-K-t_142, G=-876.447966 a.u., freq(imag)=i218.67
C       -3.085923    0.701687   -0.218123
C       -1.683370   -1.289381    0.025599
C       -2.766200   -2.056685   -0.284742
C       -4.038338   -1.465848   -0.585971
C       -4.210250   -0.114728   -0.523226
C       -2.854567    2.049573   -0.112480
C       -0.834534    1.030417    0.181224
H       -2.679581   -3.135578   -0.265578
H       -4.870980   -2.115781   -0.832471
H       -5.168036    0.355570   -0.715413
H       -3.530797    2.885084   -0.198819
N       -1.505968    2.213025    0.132083
N       -1.827748    0.097387   -0.001138
C       -0.911420    3.540943    0.287573
H       -0.466024    3.875110   -0.653040
H       -1.696873    4.240230    0.577755
H       -0.155538    3.514980    1.070171
N       -0.399990   -1.747166    0.456988
C       -0.350347   -1.754186    1.950331
H       -1.061575   -2.485728    2.357261
H        0.657299   -2.018019    2.277077
H       -0.590738   -0.761501    2.333447
C       -0.077737   -3.092603   -0.060577
H        0.959715   -3.326846    0.182097
H       -0.711056   -3.869891    0.388959
H       -0.203954   -3.112955   -1.144844
Pd       1.140638    0.389467    0.021504
C        2.535918   -1.308587   -1.796181
C        3.143435   -0.709395   -0.534046
H        2.550176   -0.591141   -2.622739
H        3.149996   -2.170072   -2.103316
H        1.511333   -1.669955   -1.676863
H        4.139907   -0.365696   -0.796485
C        3.281537   -1.587928    0.698715
H        2.336571   -1.990738    1.065951
H        3.927775   -2.444739    0.452886
H        3.761548   -1.048878    1.521933
C        2.068445    2.241178    0.133843
C        3.221806    1.484565   -0.199298
H        1.953684    2.589341    1.158757
H        1.646294    2.889940   -0.628757
H        3.958052    1.293335    0.574994
H        3.618689    1.591585   -1.203531

35
Pd-K-t_143, G=-817.395197 a.u., freq(imag)=i260.34
C        3.124972    0.194871    0.000149
C        1.310923   -1.530347   -0.000031
C        2.306013   -2.501741    0.000009
C        3.675929   -2.134174    0.000115
C        4.111179   -0.826184    0.000183
C        3.078291    1.574924    0.000162
C        0.915222    0.865221   -0.000015
H        2.004530   -3.542197   -0.000040
H        4.416019   -2.930966    0.000145
H        5.163078   -0.566036    0.000265
H        3.867810    2.309223    0.000217
N        1.735037    1.940728    0.000047
N        1.777111   -0.199690    0.000042
C        1.297841    3.328356    0.000228
H        1.673211    3.839864    0.892351
H        1.675521    3.840722   -0.890417
H        0.210876    3.352646   -0.001171
O        0.037552   -1.672095   -0.000117
Pd      -1.033253    0.270838   -0.000073
C       -2.794431   -1.702903    1.296255
C       -3.092910   -0.953157   -0.000092
H       -2.986181   -1.076926    2.175712
H       -3.471391   -2.570031    1.362217
H       -1.768084   -2.071738    1.341152
H       -4.156196   -0.719260   -0.000083
C       -2.794434   -1.702816   -1.296491
H       -1.768092   -2.071657   -1.341412
H       -3.471402   -2.569934   -1.362515
H       -2.986178   -1.076777   -2.175906
C       -2.044056    2.055439    0.000007
C       -3.185528    1.180869    0.000028
H       -1.831266    2.607047   -0.915501
H       -1.831140    2.606992    0.915516
H       -3.775545    1.139963   -0.911622
H       -3.775462    1.139876    0.911730

43
Pd-K-t_144, G=-1163.087922 a.u., freq(imag)=i269.66
C       -3.232679    0.705470   -0.141436
C       -1.749238   -1.239707   -0.040435
C       -2.840561   -2.046632   -0.167762
C       -4.163645   -1.505403   -0.292415
C       -4.358872   -0.154654   -0.272099
C       -3.031715    2.061189   -0.089681
C       -0.964788    1.102958    0.056847
H       -2.708484   -3.123301   -0.167143
H       -5.005116   -2.181887   -0.395664
H       -5.347378    0.283482   -0.356853
H       -3.736446    2.876270   -0.130803
N       -1.672787    2.267806    0.031073
N       -1.944790    0.141303   -0.041660
C       -1.117177    3.620908    0.100588
H       -0.556794    3.847700   -0.808047
H       -1.943880    4.325700    0.193813
H       -0.470171    3.716672    0.971226
C       -0.007825   -2.487391    1.868770
H       -0.730609   -3.307587    1.920337
H        0.987026   -2.873971    2.108324
H       -0.270057   -1.730163    2.613005
C        0.213159   -3.157666   -0.947018
H        1.224563   -3.561436   -0.840148
H       -0.501105   -3.955024   -0.718185
H        0.075137   -2.839369   -1.984132
P        0.008850   -1.711541    0.186745
Pd       1.044060    0.509732    0.052390
C        3.121340   -0.769598   -1.746930
C        3.376409   -0.309216   -0.316326
H        3.074265    0.075939   -2.441369
H        3.962914   -1.402370   -2.069516
H        2.204170   -1.349906   -1.864476
H        4.357072    0.158068   -0.316013
C        3.438984   -1.381393    0.767886
H        2.651408   -2.130958    0.671076
H        4.403726   -1.905341    0.695317
H        3.380388   -0.958245    1.776246
C        1.835599    2.430964    0.256853
C        3.097638    1.781078    0.139613
H        1.532704    2.777817    1.242999
H        1.520279    3.058056   -0.572586
H        3.695783    1.667043    1.038913
H        3.664358    1.989033   -0.762046

35
Pd-K-t_145, G=-1140.366523 a.u., freq(imag)=i277.01
C       -3.200175    0.418012    0.000064
C       -1.647038   -1.503621   -0.000077
C       -2.749398   -2.332400   -0.000089
C       -4.071811   -1.810290   -0.000035
C       -4.315571   -0.459638    0.000049
C       -3.009108    1.779869    0.000135
C       -0.927716    0.843833   -0.000061
H       -2.584487   -3.403334   -0.000119
H       -4.905813   -2.506686   -0.000047
H       -5.319095   -0.049568    0.000109
H       -3.720692    2.589708    0.000219
N       -1.641572    2.001071    0.000024
N       -1.901104   -0.128341   -0.000037
C       -1.078044    3.345581    0.000259
H       -1.899515    4.064036   -0.000775
H       -0.467458    3.501903    0.890912
H       -0.465640    3.501419   -0.889185
S        0.015496   -1.981800   -0.000056
Pd       1.036744    0.271197   -0.000094
C        3.175731   -1.504601   -1.303565
C        3.312224   -0.720554    0.000221
H        3.229409   -0.840251   -2.174168
H        4.019525   -2.209556   -1.382729
H        2.248817   -2.074953   -1.376957
H        4.325870   -0.323407    0.000330
C        3.175393   -1.504375    1.304107
H        2.248518   -2.074815    1.377308
H        4.019242   -2.209220    1.383667
H        3.228721   -0.839860    2.174607
C        1.907662    2.162253   -0.000415
C        3.126181    1.412888   -0.000047
H        1.640541    2.686378    0.915446
H        1.640904    2.685865   -0.916681
H        3.715714    1.432744    0.912417
H        3.716041    1.432451   -0.912305

39
Pd-K-t_146, G=-1180.027588 a.u., freq(imag)=i245.31
C       -3.161799    0.600864   -0.194831
C       -1.702918   -1.355919   -0.175424
C       -2.775606   -2.146160   -0.455271
C       -4.085212   -1.581026   -0.613874
C       -4.278584   -0.237096   -0.470971
C       -2.960671    1.944954   -0.006150
C       -0.904415    0.964879    0.144650
H       -2.630478   -3.217096   -0.542634
H       -4.919057   -2.237524   -0.836738
H       -5.260084    0.213466   -0.570502
H       -3.661439    2.764724   -0.005690
N       -1.608768    2.129679    0.198887
N       -1.878810    0.022450   -0.078281
C       -1.041855    3.459346    0.432677
H       -0.555762    3.831973   -0.471642
H       -1.851256    4.136293    0.708431
H       -0.323602    3.414112    1.249643
S       -0.057976   -1.955648    0.133042
C       -0.180995   -2.294528    1.944049
H       -0.903223   -3.096242    2.106935
H        0.808457   -2.620107    2.271675
H       -0.470196   -1.391150    2.482844
Pd       1.092233    0.364574    0.027299
C        2.876933   -1.148318   -1.842753
C        3.282335   -0.607135   -0.477306
H        2.812320   -0.352546   -2.592186
H        3.658231   -1.845917   -2.182300
H        1.931747   -1.695128   -1.840738
H        4.280439   -0.193454   -0.585885
C        3.356976   -1.597193    0.680004
H        2.504446   -2.277860    0.721571
H        4.256519   -2.217290    0.550703
H        3.451582   -1.097427    1.650023
C        1.945339    2.246861    0.107340
C        3.159787    1.540364   -0.129594
H        1.770908    2.636977    1.108234
H        1.546855    2.855248   -0.701281
H        3.854026    1.435164    0.698632
H        3.621643    1.669490   -1.103023

34
Pd-K-t_147, G=-1184.909592 a.u., freq(imag)=i252.00
C        4.315635   -1.606706   -0.000098
C        2.962679   -1.946744   -0.000030
C        1.848841   -1.103195   -0.000025
C        4.927735   -0.348421   -0.000180
C        1.795668    0.292375   -0.000087
C        4.317652    0.901572   -0.000213
C        2.953056    1.207711   -0.000175
H        4.993356   -2.456798   -0.000086
H        2.741675   -3.009439    0.000028
H        6.014106   -0.349948   -0.000222
H        4.984367    1.761389   -0.000279
C        1.023492    2.342284   -0.000152
H        0.271805    3.119311   -0.000160
C        2.397560    2.503289   -0.000213
H        2.943040    3.436934   -0.000277
N        0.651223    1.027384   -0.000077
Cl       0.301583   -1.953513    0.000076
Pd      -1.341547    0.316282    0.000037
C       -3.175996   -1.486319    1.308528
C       -3.463538   -0.753573    0.000188
H       -3.421051   -0.869229    2.178294
H       -3.823936   -2.374625    1.345373
H       -2.146016   -1.836976    1.418872
H       -4.524869   -0.518070    0.000226
C       -3.176119   -1.486469   -1.308095
H       -2.146150   -1.837140   -1.418494
H       -3.824063   -2.374780   -1.344777
H       -3.421254   -0.869479   -2.177908
C       -2.295381    2.109886   -0.000028
C       -3.499001    1.326834    0.000065
H       -2.018485    2.625640   -0.919532
H       -2.018412    2.625747    0.919393
H       -4.086090    1.340639   -0.914006
H       -4.086018    1.340748    0.914181

34
Pd-K-t_148, G=-1184.942074 a.u., freq(imag)=i250.15
C        2.768786   -2.275093   -0.000031
C        1.729221   -1.372612   -0.000017
C        1.939837    0.031647   -0.000064
C        3.305651    0.474907   -0.000125
C        4.366202   -0.467481   -0.000139
C        4.104352   -1.816764   -0.000093
H        2.556985   -3.338954    0.000006
C        3.555997    1.868514   -0.000170
H        5.387913   -0.099918   -0.000186
H        4.913353   -2.539607   -0.000104
C        2.500736    2.747603   -0.000154
C        1.191934    2.232627   -0.000094
H        4.583008    2.222453   -0.000216
H        2.648729    3.821724   -0.000187
H        0.355528    2.919032   -0.000082
N        0.898558    0.934053   -0.000051
Cl       0.090873   -2.017129    0.000062
Pd      -1.197305    0.329696    0.000031
C       -3.209937   -1.347333    1.311849
C       -3.425005   -0.598900    0.000126
H       -3.384812   -0.701179    2.177586
H       -3.953506   -2.157075    1.356919
H       -2.225213   -1.806287    1.421936
H       -4.459456   -0.264916    0.000147
C       -3.210016   -1.347413   -1.311564
H       -2.225299   -1.806376   -1.421681
H       -3.953589   -2.157157   -1.356540
H       -3.384942   -0.701312   -2.177330
C       -2.045657    2.177040    0.000001
C       -3.301290    1.488438    0.000058
H       -1.736351    2.672864   -0.920767
H       -1.736298    2.672919    0.920721
H       -3.884830    1.539721   -0.914737
H       -3.884777    1.539776    0.914884

34
Pd-K-t_149, G=-824.555278 a.u., freq(imag)=i246.08
C        4.106919   -1.823378   -0.000567
C        2.735703   -2.073694   -0.000397
C        1.703262   -1.142993   -0.000192
C        4.798663   -0.603277   -0.000554
C        1.743261    0.247798   -0.000113
C        4.282137    0.689119   -0.000363
C        2.940918    1.093090   -0.000161
H        4.731494   -2.712967   -0.000724
H        2.413064   -3.110800   -0.000420
H        5.882287   -0.680127   -0.000703
H        5.011500    1.496456   -0.000372
C        1.066323    2.326578    0.000184
H        0.350469    3.137687    0.000351
C        2.449855    2.416179    0.000039
H        3.040410    3.321940    0.000071
N        0.632748    1.031750    0.000086
F        0.452836   -1.683743   -0.000035
Pd      -1.316405    0.279933    0.000105
C       -2.884909   -1.673242    1.299731
C       -3.300343   -0.984533    0.000158
H       -3.208268   -1.111183    2.180680
H       -3.378862   -2.655093    1.333781
H       -1.808257   -1.863641    1.384303
H       -4.385419   -0.914317   -0.000086
C       -2.884497   -1.673550   -1.299134
H       -1.807847   -1.864139   -1.383291
H       -3.378573   -2.655342   -1.333148
H       -3.207478   -1.111639   -2.180315
C       -2.443414    1.959009    0.000283
C       -3.555482    1.034872    0.000086
H       -2.231500    2.507679   -0.917404
H       -2.231626    2.507436    0.918144
H       -4.145827    1.005404   -0.912274
H       -4.146063    1.005305    0.912288

34
Pd-K-t_150, G=-824.586621 a.u., freq(imag)=i244.18
C        2.477100   -2.404928   -0.000172
C        1.532718   -1.414515   -0.000108
C        1.851335   -0.037493   -0.000093
C        3.240255    0.306995   -0.000150
C        4.219808   -0.720807   -0.000218
C        3.846095   -2.045846   -0.000228
H        2.164884   -3.443777   -0.000180
C        3.570560    1.685101   -0.000138
H        5.269119   -0.442264   -0.000261
H        4.596822   -2.828958   -0.000279
C        2.567704    2.626928   -0.000071
C        1.225503    2.199686   -0.000017
H        4.615595    1.981579   -0.000180
H        2.784888    3.689264   -0.000060
H        0.424243    2.929357    0.000036
N        0.864218    0.920098   -0.000026
F        0.207386   -1.761656   -0.000054
Pd      -1.172661    0.296959    0.000062
C       -2.914347   -1.538334    1.302089
C       -3.265238   -0.820171    0.000144
H       -3.181023   -0.943346    2.180548
H       -3.505378   -2.464891    1.341304
H       -1.863190   -1.833391    1.384662
H       -4.339813   -0.653899    0.000202
C       -2.914477   -1.538274   -1.301869
H       -1.863328   -1.833326   -1.384562
H       -3.505511   -2.464831   -1.341067
H       -3.181242   -0.943247   -2.180275
C       -2.179817    2.047536    0.000157
C       -3.361492    1.217698    0.000198
H       -1.930101    2.580089   -0.918262
H       -1.930006    2.580044    0.918576
H       -3.951952    1.232156   -0.912276
H       -3.951858    1.232111    0.912733

36
Pd-K-t_151, G=-780.625809 a.u., freq(imag)=i269.31
C        3.211123   -1.524982   -0.000011
C        1.849754   -0.980445   -0.000010
C        4.280185   -0.683482   -0.000015
C        1.763163    0.471027   -0.000011
C        2.917930    1.338806   -0.000017
C        4.156877    0.769769   -0.000019
C        2.358535    2.680660   -0.000019
H        2.904434    3.613907   -0.000024
C        1.004995    2.516739   -0.000014
H        5.281820   -1.102300   -0.000014
H        5.064656    1.367142   -0.000024
H        0.234878    3.275569   -0.000012
N        0.638060    1.147427   -0.000008
H        3.373863   -2.595076   -0.000006
C        0.644651   -3.081765   -0.000010
H        0.083493   -3.403061    0.883334
H        0.083413   -3.403058   -0.883303
H        1.619001   -3.573013   -0.000056
N        0.715996   -1.627915   -0.000010
Pd      -1.048067   -0.400581    0.000002
C       -2.476934    1.803266   -1.311085
C       -2.905250    1.147267    0.000024
H       -2.844437    1.243162   -2.176939
H       -2.937407    2.801647   -1.355120
H       -1.398109    1.928762   -1.420148
H       -3.992811    1.150175    0.000034
C       -2.476908    1.803267    1.311124
H       -1.398081    1.928761    1.420167
H       -2.937378    2.801650    1.355166
H       -2.844397    1.243165    2.176986
C       -2.419941   -1.903217    0.000014
C       -3.410743   -0.864943    0.000028
H       -2.286017   -2.476959    0.917522
H       -2.286038   -2.476953   -0.917500
H       -3.986396   -0.742594    0.913303
H       -3.986416   -0.742590   -0.913234

38
Pd-K-t_152, G=-819.540334 a.u., freq(imag)=i306.07
C        3.918912    1.817116   -0.000159
C        2.556238    2.002006   -0.000137
C        1.472439    1.044490   -0.000081
C        4.724563    0.645718   -0.000135
C        1.743220   -0.373115   -0.000030
C        4.296157   -0.658976   -0.000077
C        2.962297   -1.127197   -0.000028
H        4.490416    2.745140   -0.000204
H        5.798862    0.813766   -0.000166
H        5.064524   -1.431282   -0.000066
C        1.182097   -2.508368    0.000065
H        0.509835   -3.355909    0.000112
C        2.562287   -2.495939    0.000033
H        3.222724   -3.353631    0.000050
N        0.692916   -1.230106    0.000027
N        0.190304    1.400839   -0.000071
C       -0.123458    2.821645   -0.000127
H        0.270033    3.340279    0.888170
H        0.270023    3.340207   -0.888470
H       -1.204065    2.961184   -0.000127
H        2.250505    3.041591   -0.000167
Pd      -1.179406   -0.398546    0.000046
C       -3.086235    1.441180   -1.320529
C       -3.310600    0.698193    0.000051
H       -3.393474    0.812204   -2.164095
H       -3.719139    2.342969   -1.341761
H       -2.054982    1.745094   -1.499996
H       -4.371518    0.449955    0.000092
C       -3.086165    1.441320    1.320540
H       -2.054902    1.745245    1.499924
H       -3.719061    2.343117    1.341705
H       -3.393369    0.812438    2.164189
C       -2.164462   -2.193267    0.000166
C       -3.349216   -1.388965    0.000163
H       -1.900452   -2.719285    0.917129
H       -1.900515   -2.719379   -0.916762
H       -3.941860   -1.385344    0.911607
H       -3.941916   -1.385438   -0.911246

38
Pd-K-t_153, G=-819.555611 a.u., freq(imag)=i307.20
C        2.337077    2.348304    0.000080
C        1.356126    1.324813    0.000048
C        1.867204   -0.032455    0.000017
C        3.275202   -0.306799    0.000021
C        4.197639    0.764236    0.000055
C        3.708411    2.059468    0.000083
H        2.027870    3.386005    0.000103
C        3.667722   -1.668165   -0.000011
H        5.263347    0.556550    0.000058
H        4.409151    2.892023    0.000109
C        2.719913   -2.667557   -0.000043
C        1.359289   -2.316614   -0.000045
H        4.728165   -1.909099   -0.000009
H        2.999314   -3.716477   -0.000068
H        0.590869   -3.079302   -0.000070
N        0.954494   -1.047259   -0.000017
N        0.020193    1.500888    0.000044
C       -0.419480    2.881469    0.000079
H       -0.064271    3.436112   -0.886335
H       -1.508262    2.939074    0.000083
H       -0.064267    3.436068    0.886518
Pd      -1.048531   -0.408577   -0.000019
C       -3.154991    1.212083   -1.324464
C       -3.298525    0.456511   -0.000022
H       -3.401173    0.549680   -2.162734
H       -3.879731    2.041744   -1.345163
H       -2.161636    1.619165   -1.507770
H       -4.326685    0.095765   -0.000050
C       -3.155032    1.212004    1.324468
H       -2.161683    1.619076    1.507828
H       -3.879773    2.041663    1.345195
H       -3.401238    0.549552    2.162693
C       -1.867582   -2.295498   -0.000078
C       -3.127704   -1.620690   -0.000080
H       -1.558733   -2.795706    0.918177
H       -1.558706   -2.795659   -0.918350
H       -3.717287   -1.676914    0.911522
H       -3.717254   -1.676861   -0.911706

42
Pd-K-t_154, G=-859.207823 a.u., freq(imag)=i267.21
C       -4.039271    1.533534   -0.605887
C       -2.711628    1.826043   -0.283029
C       -1.655677    0.972449    0.069246
C       -4.727218    0.315510   -0.624172
C       -1.735311   -0.431583    0.103982
C       -4.225968   -0.950785   -0.343783
C       -2.909957   -1.302835   -0.030779
H       -4.643197    2.405220   -0.847633
H       -2.481849    2.884924   -0.290463
H       -5.782168    0.370117   -0.878176
H       -4.933796   -1.775598   -0.395763
N       -0.641956   -1.204625    0.335260
C       -1.062043   -2.504227    0.375996
H       -0.350740   -3.302611    0.539927
N       -0.380275    1.527034    0.474427
C       -0.077736    2.863144   -0.075144
H       -0.228473    2.867208   -1.156971
H       -0.685952    3.658303    0.378249
H        0.968547    3.094069    0.132798
C       -0.312651    1.572392    1.966041
H       -0.478920    0.576682    2.377185
H        0.678228    1.917737    2.268392
H       -1.064812    2.265253    2.369058
C       -2.426284   -2.614682    0.176016
H       -3.009193   -3.525304    0.155868
Pd       1.285955   -0.437232    0.033267
C        3.412632    1.451269    0.755563
C        3.344515    0.612804   -0.516273
H        3.864861    0.891283    1.580197
H        4.053923    2.324667    0.564365
H        2.445694    1.828828    1.094908
H        4.369295    0.342936   -0.758719
C        2.759313    1.254425   -1.771832
H        1.724482    1.590206   -1.666205
H        3.364842    2.138022   -2.024462
H        2.808278    0.572028   -2.626055
C        2.225342   -2.243173   -0.040874
C        3.398183   -1.484471   -0.351460
H        1.760815   -2.821129   -0.839175
H        2.142050   -2.681774    0.953730
H        3.777292   -1.564667   -1.366132
H        4.165042   -1.419460    0.415288

42
Pd-K-t_155, G=-859.242869 a.u., freq(imag)=i271.48
C       -2.442668    2.193258   -0.357407
C       -1.501011    1.252398    0.015558
C       -1.873880   -0.124454    0.029265
C       -3.229732   -0.491097   -0.238992
C       -4.164191    0.509136   -0.612855
C       -3.766297    1.821075   -0.693711
H       -2.186469    3.245650   -0.381781
C       -3.585275   -1.857117   -0.121496
H       -5.187159    0.219386   -0.833592
H       -4.471199    2.591957   -0.988270
C       -2.630986   -2.781808    0.234231
C       -1.303495   -2.349940    0.413775
H       -4.612345   -2.156999   -0.309986
H       -2.869273   -3.833200    0.351336
H       -0.528286   -3.071877    0.641219
N       -0.924611   -1.080820    0.299577
N       -0.165427    1.599522    0.474014
C        0.297871    2.901901   -0.051664
H       -0.260770    3.742577    0.381263
H        1.349133    3.037871    0.204715
H        0.189812    2.925130   -1.137843
C       -0.169800    1.655382    1.968036
H        0.839194    1.871223    2.326345
H       -0.849054    2.442499    2.323246
H       -0.489300    0.695444    2.375574
Pd       1.118771   -0.463215    0.043923
C        3.486031    1.154726    0.808922
C        3.313217    0.362639   -0.481590
H        3.858176    0.517813    1.617825
H        4.242170    1.935731    0.637776
H        2.580386    1.649607    1.160368
H        4.295562   -0.040199   -0.714858
C        2.843489    1.084117   -1.740670
H        1.856089    1.540589   -1.660746
H        3.561431    1.887090   -1.967221
H        2.834416    0.407209   -2.600828
C        1.866483   -2.359456   -0.096034
C        3.120814   -1.744989   -0.380099
H        1.341197   -2.854809   -0.912351
H        1.731916   -2.814562    0.886169
H        3.493297   -1.828969   -1.396703
H        3.884441   -1.786800    0.391143

32
Pd-K-t_156, G=-761.209329 a.u., freq(imag)=i279.84
C       -3.137293   -1.833845   -0.000062
C       -1.822139   -1.174912   -0.000039
C       -4.263389   -1.074276   -0.000050
C       -1.842877    0.277389   -0.000005
C       -3.050228    1.055994    0.000007
C       -4.242946    0.395889   -0.000015
C       -2.578151    2.437671    0.000043
H       -3.183825    3.333774    0.000061
C       -1.213562    2.364627    0.000049
H       -5.235712   -1.557470   -0.000067
H       -5.193876    0.922073   -0.000008
H       -0.494780    3.172286    0.000072
N       -0.760223    1.025304    0.000019
H       -3.167948   -2.918085   -0.000088
O       -0.735968   -1.791112   -0.000048
Pd       1.031221   -0.491806   -0.000006
C        2.539860    1.629204    1.306958
C        2.974897    0.965555    0.000041
H        2.887201    1.067811    2.179868
H        3.010101    2.622324    1.352662
H        1.460148    1.771823    1.398913
H        4.063052    0.973055    0.000049
C        2.539877    1.629265   -1.306851
H        1.460167    1.771890   -1.398813
H        3.010121    2.622387   -1.352503
H        2.887229    1.067912   -2.179783
C        2.357834   -2.008108   -0.000033
C        3.395775   -1.008367   -0.000002
H        2.179880   -2.571606   -0.917155
H        2.179867   -2.571650    0.917060
H        3.982799   -0.934087   -0.912033
H        3.982785   -0.934129    0.912042

34
Pd-K-t_157, G=-800.162333 a.u., freq(imag)=i284.81
C       -3.743318   -2.033481   -0.000019
C       -2.371922   -2.138700    0.000012
C       -1.369651   -1.107502    0.000004
C       -4.601254   -0.898893   -0.000069
C       -1.700744    0.285420   -0.000040
C       -4.254218    0.433045   -0.000099
C       -2.953383    0.986339   -0.000087
H       -4.269124   -2.987558   -0.000003
H       -1.948334   -3.140180    0.000049
H       -5.665561   -1.122320   -0.000085
H       -5.072350    1.152175   -0.000137
C       -1.223974    2.433478   -0.000091
H       -0.589558    3.310468   -0.000101
C       -2.608955    2.365724   -0.000119
H       -3.299507    3.199311   -0.000157
O       -0.132933   -1.444433    0.000038
N       -0.677562    1.184998   -0.000043
Pd       1.196431    0.337080    0.000016
C        2.784832   -1.733164   -1.295931
C        3.173297   -1.016692    0.000089
H        3.038526   -1.134209   -2.177911
H        3.360425   -2.669679   -1.361450
H        1.723913   -1.988651   -1.337560
H        4.260089   -0.943909    0.000107
C        2.784783   -1.733097    1.296131
H        1.723863   -1.988582    1.337734
H        3.360374   -2.669608    1.361720
H        3.038444   -1.134096    2.178090
C        2.386475    1.972771   -0.000005
C        3.458686    1.000374    0.000041
H        2.218516    2.542820    0.914289
H        2.218551    2.542771   -0.914335
H        4.054182    0.946177    0.908790
H        4.054217    0.946129   -0.908681

34
Pd-K-t_158, G=-800.179734 a.u., freq(imag)=i286.19
C        2.163809   -2.465311   -0.000054
C        1.244130   -1.402568   -0.000032
C        1.804038   -0.070474   -0.000032
C        3.218006    0.153744   -0.000055
C        4.089836   -0.959304   -0.000077
C        3.549559   -2.235690   -0.000076
H        1.770926   -3.477555   -0.000055
C        3.653479    1.503480   -0.000053
H        5.164077   -0.799987   -0.000093
H        4.217767   -3.094099   -0.000093
C        2.735757    2.531025   -0.000030
C        1.359661    2.226030   -0.000009
H        4.720309    1.714664   -0.000069
H        3.049035    3.570170   -0.000029
H        0.611502    3.010900    0.000008
N        0.915684    0.974565   -0.000010
O       -0.047161   -1.564727   -0.000011
Pd      -1.072207    0.333610    0.000020
C       -2.908297   -1.533669    1.296263
C       -3.215989   -0.779490    0.000052
H       -3.091243   -0.909050    2.178241
H       -3.588631   -2.396937    1.362520
H       -1.882886   -1.907345    1.330869
H       -4.287603   -0.583311    0.000073
C       -2.908344   -1.533652   -1.296181
H       -1.882934   -1.907328   -1.330829
H       -3.588681   -2.396919   -1.362424
H       -3.091322   -0.909022   -2.178143
C       -2.086144    2.090196    0.000051
C       -3.262716    1.245661    0.000067
H       -1.864504    2.642659   -0.914651
H       -1.864470    2.642646    0.914753
H       -3.861532    1.265236   -0.908009
H       -3.861498    1.265223    0.908166

38
Pd-K-t_159, G=-839.808628 a.u., freq(imag)=i253.33
C       -4.195931    1.562418   -0.000176
C       -2.838832    1.880402   -0.000085
C       -1.718361    1.034129   -0.000053
C       -4.849271    0.324006   -0.000261
C       -1.743735   -0.375835   -0.000109
C       -4.269751   -0.936728   -0.000276
C       -2.908187   -1.262429   -0.000210
H       -4.853651    2.428512   -0.000180
H       -5.934894    0.359046   -0.000323
H       -4.951537   -1.784712   -0.000348
O       -0.457403    1.555793    0.000041
N       -0.614821   -1.131802   -0.000074
C       -1.003237   -2.443176   -0.000147
H       -0.262504   -3.230833   -0.000135
C       -2.377955   -2.573470   -0.000230
H       -2.945243   -3.493995   -0.000298
C       -0.269445    2.983364    0.000111
H       -0.701099    3.431483    0.899757
H        0.807902    3.135686    0.000181
H       -0.700992    3.431557   -0.899550
H       -2.634073    2.943356   -0.000031
Pd       1.329240   -0.384374    0.000060
C        3.014679    1.489894    1.309981
C        3.355013    0.780419    0.000213
H        3.359760    0.914945    2.174473
H        3.540441    2.456159    1.326992
H        1.948756    1.699192    1.452765
H        4.429855    0.617334    0.000263
C        3.014817    1.490004   -1.309531
H        1.948908    1.699311   -1.452411
H        3.540577    2.456273   -1.326403
H        3.359991    0.915130   -2.174035
C        2.351743   -2.140790    0.000039
C        3.516030   -1.300031    0.000133
H        2.097203   -2.667982   -0.919069
H        2.097111   -2.668058    0.919079
H        4.103025   -1.278964   -0.913957
H        4.102934   -1.279041    0.914282

38
Pd-K-t_160, G=-839.793302 a.u., freq(imag)=i246.76
C       -4.194286    1.163135   -0.000251
C       -2.784973    1.396870   -0.000156
C       -1.733702    0.480985   -0.000155
C       -4.812533   -0.050775   -0.000335
C       -1.646994   -0.961121   -0.000271
C       -4.193874   -1.340910   -0.000340
C       -2.881491   -1.729174   -0.000315
H       -4.818553    2.052721   -0.000250
H       -5.898795   -0.053136   -0.000392
H       -4.900409   -2.168134   -0.000369
O       -0.547704    1.172022   -0.000053
N       -0.456960   -1.535546   -0.000323
H       -2.739970   -2.801855   -0.000316
C       -0.389865   -3.000329   -0.000525
H        0.648701   -3.318322   -0.000738
H       -0.867909   -3.426418    0.890894
H       -0.868189   -3.426183   -0.891904
C       -0.839365    2.516414    0.000010
C       -2.176188    2.703513   -0.000049
H       -2.696969    3.650764   -0.000024
H        0.009083    3.181636    0.000093
Pd       1.346669   -0.401962    0.000058
C        2.634840    1.808183    1.311494
C        3.094301    1.174101    0.000519
H        3.061456    1.289822    2.175554
H        3.005195    2.844144    1.338344
H        1.550120    1.845887    1.446393
H        4.180677    1.212338    0.000727
C        2.635322    1.808436   -1.310502
H        1.550650    1.846158   -1.445793
H        3.005679    2.844404   -1.337013
H        3.062259    1.290246   -2.174505
C        2.718543   -1.901988    0.000131
C        3.685246   -0.845665    0.000431
H        2.579066   -2.470025   -0.919515
H        2.578721   -2.470251    0.919584
H        4.251622   -0.695374   -0.914287
H        4.251271   -0.695569    0.915398

38
Pd-K-t_161, G=-839.839643 a.u., freq(imag)=i251.25
C       -2.578455    2.241623   -0.000006
C       -1.563245    1.304518   -0.000006
C       -1.876704   -0.089029   -0.000025
C       -3.254998   -0.477048   -0.000044
C       -4.273340    0.510287   -0.000043
C       -3.934496    1.840238   -0.000025
H       -2.355509    3.300558    0.000007
C       -3.555570   -1.860728   -0.000063
H       -5.312201    0.195670   -0.000058
H       -4.704865    2.604569   -0.000025
C       -2.535304   -2.781790   -0.000063
C       -1.207275   -2.320085   -0.000044
H       -4.595060   -2.176235   -0.000078
H       -2.727363   -3.849013   -0.000078
H       -0.392849   -3.033290   -0.000043
N       -0.875538   -1.031407   -0.000025
C        0.098288    3.033592    0.000027
H       -0.298039    3.516862    0.898345
H        1.183486    3.097666    0.000039
H       -0.298020    3.516878   -0.898290
O       -0.225944    1.632002    0.000012
Pd       1.167187   -0.410118    0.000009
C        3.039238    1.311914    1.318886
C        3.293959    0.584177    0.000053
H        3.353924    0.700315    2.169930
H        3.651469    2.226137    1.330899
H        2.001191    1.610115    1.489857
H        4.345207    0.307336    0.000069
C        3.039285    1.311943   -1.318773
H        2.001244    1.610146   -1.489775
H        3.651515    2.226168   -1.330742
H        3.354004    0.700364   -2.169819
C        2.049684   -2.244926   -0.000004
C        3.283879   -1.522660    0.000024
H        1.750441   -2.746561   -0.920544
H        1.750415   -2.746588    0.920513
H        3.868541   -1.541969   -0.915246
H        3.868514   -1.541995    0.915311

36
Pd-K-t_162, G=-1067.243280 a.u., freq(imag)=i258.10
C        3.473550    1.167373    0.000422
C        2.078957    0.797773   -0.000024
C        4.443621    0.200568    0.000585
C        1.775594   -0.614388   -0.000212
C        2.817740   -1.617008   -0.000129
C        4.127228   -1.206192    0.000290
C        2.113688   -2.877216   -0.000401
H        2.546179   -3.868052   -0.000399
C        0.783677   -2.557978   -0.000573
H        5.488925    0.492709    0.000913
H        4.943037   -1.924396    0.000392
H       -0.059130   -3.234699   -0.000767
N        0.566426   -1.167512   -0.000418
H        3.755153    2.214735    0.000678
C        1.045144    3.565373    0.000737
H        2.119075    3.764543   -0.007972
H        0.586009    4.028014   -0.880085
H        0.601150    4.023674    0.891616
P        0.678179    1.767487   -0.000771
Pd      -1.168706    0.374081   -0.000305
C       -2.507082   -1.907984    1.318290
C       -2.947765   -1.283357    0.000805
H       -2.918124   -1.361248    2.173110
H       -2.922321   -2.927062    1.362760
H       -1.426502   -1.981820    1.447845
H       -4.034299   -1.271569    0.001271
C       -2.508187   -1.908538   -1.316784
H       -1.427711   -1.982157   -1.447353
H       -2.923187   -2.927753   -1.360344
H       -2.920189   -1.362339   -2.171483
C       -2.599691    1.875807   -0.000378
C       -3.538973    0.802771    0.000413
H       -2.473380    2.447914   -0.918645
H       -2.472728    2.448700    0.917307
H       -4.092453    0.625321   -0.916394
H       -4.091716    0.626003    0.917798

42
Pd-K-t_163, G=-1145.849541 a.u., freq(imag)=i291.56
C       -4.267885    1.420452   -0.000035
C       -2.900969    1.709968   -0.000011
C       -1.794810    0.848432    0.000001
C       -4.926068    0.184937   -0.000050
C       -1.840642   -0.548567   -0.000007
C       -4.368066   -1.090047   -0.000044
C       -3.015752   -1.443725   -0.000024
H       -4.919498    2.291404   -0.000042
H       -2.674458    2.773108    0.000000
H       -6.011917    0.228400   -0.000067
H       -5.069369   -1.922144   -0.000056
N       -0.712391   -1.318558    0.000006
C       -1.111017   -2.620916   -0.000001
H       -0.379861   -3.417366    0.000007
C       -0.112559    2.719773   -1.446764
H       -0.188985    2.145491   -2.374551
H       -0.946613    3.426330   -1.392215
H        0.820575    3.291497   -1.472892
C       -0.112599    2.719649    1.446949
H       -0.189037    2.145285    2.374684
H        0.820526    3.291384    1.473147
H       -0.946664    3.426196    1.392442
C       -2.492314   -2.750248   -0.000019
H       -3.056055   -3.673142   -0.000028
P       -0.072048    1.563982    0.000043
Pd       1.257294   -0.529004    0.000006
C        3.446613    1.116793    1.306148
C        3.589241    0.339550   -0.000043
H        3.480714    0.455603    2.178336
H        4.297225    1.809310    1.394367
H        2.529461    1.703697    1.366245
H        4.606517   -0.045122   -0.000042
C        3.446581    1.116712   -1.306279
H        2.529409    1.703583   -1.366408
H        4.297171    1.809251   -1.394543
H        3.480700    0.455469   -2.178426
C        2.116503   -2.397744    0.000011
C        3.380861   -1.728428    0.000003
H        1.799407   -2.888873   -0.919927
H        1.799409   -2.888857    0.919959
H        3.965266   -1.797853   -0.913172
H        3.965266   -1.797825    0.913181

42
Pd-K-t_164, G=-1145.884550 a.u., freq(imag)=i292.63
C       -2.728314    2.064939   -0.164426
C       -1.697635    1.147513   -0.040692
C       -2.003087   -0.244487   -0.021111
C       -3.373020   -0.656216   -0.110250
C       -4.391735    0.322345   -0.243217
C       -4.076842    1.660550   -0.274616
H       -2.506781    3.128443   -0.174742
C       -3.672518   -2.039092   -0.057807
H       -5.424211   -0.007407   -0.316274
H       -4.856610    2.408601   -0.375913
C       -2.649862   -2.945201    0.080404
C       -1.326584   -2.468936    0.146803
H       -4.707313   -2.363645   -0.123590
H       -2.831707   -4.012957    0.132508
H       -0.516776   -3.179383    0.244620
N       -0.993830   -1.182884    0.092010
C        0.054349    2.560894    1.761895
H       -0.168208    1.864214    2.575142
H        1.039874    3.000072    1.945128
H       -0.692255    3.361713    1.764118
P        0.057194    1.648166    0.150239
C        0.287383    3.003871   -1.086442
H       -0.424151    3.821917   -0.935929
H        1.299269    3.410356   -0.991438
H        0.166595    2.608516   -2.099119
Pd       1.111267   -0.559128    0.045822
C        3.558169    1.044625    0.976551
C        3.529211    0.100747   -0.222676
H        3.533888    0.503377    1.927943
H        4.503111    1.607394    0.951309
H        2.739474    1.764471    0.977676
H        4.509677   -0.369325   -0.242731
C        3.324716    0.712144   -1.604605
H        2.420032    1.315316   -1.688209
H        4.185557    1.361084   -1.826213
H        3.293468   -0.054741   -2.385402
C        1.841221   -2.486243    0.086998
C        3.153856   -1.927007    0.005067
H        1.457397   -3.004948   -0.791662
H        1.524091   -2.896390    1.046719
H        3.697969   -2.120198   -0.914908
H        3.762343   -1.971582    0.904258

32
Pd-K-t_165, G=-1084.192917 a.u., freq(imag)=i270.52
C       -3.361885   -1.565162   -0.000067
C       -1.993807   -1.066393   -0.000043
C       -4.410314   -0.692403   -0.000060
C       -1.832819    0.354066   -0.000010
C       -2.948119    1.260317   -0.000004
C       -4.217465    0.749426   -0.000028
C       -2.344293    2.581046    0.000030
H       -2.856035    3.534025    0.000044
C       -0.988152    2.369480    0.000041
H       -5.426871   -1.072521   -0.000078
H       -5.092962    1.393392   -0.000023
H       -0.198982    3.107954    0.000065
N       -0.671604    1.007367    0.000017
H       -3.523688   -2.637794   -0.000091
S       -0.657811   -2.074785   -0.000056
Pd       1.110403   -0.457824   -0.000001
C        2.439316    1.812107    1.313344
C        2.892406    1.182809    0.000066
H        2.840929    1.269719    2.175155
H        2.848708    2.832996    1.358015
H        1.356385    1.883109    1.432619
H        3.979133    1.206968    0.000082
C        2.439351    1.812178   -1.313189
H        1.356424    1.883182   -1.432492
H        2.848739    2.833072   -1.357791
H        2.840992    1.269841   -2.175018
C        2.544261   -1.928052   -0.000030
C        3.489458   -0.854620    0.000012
H        2.413412   -2.501405   -0.917827
H        2.413394   -2.501462    0.917728
H        4.050231   -0.692465   -0.915779
H        4.050211   -0.692521    0.915826

34
Pd-K-t_166, G=-1123.133401 a.u., freq(imag)=i304.91
C       -4.115716   -1.789956   -0.000038
C       -2.755790   -2.031770   -0.000010
C       -1.653430   -1.128682   -0.000007
C       -4.842340   -0.575943   -0.000073
C       -1.797979    0.282793   -0.000035
C       -4.341098    0.708030   -0.000087
C       -2.990343    1.109897   -0.000071
H       -4.732987   -2.687050   -0.000033
H       -2.465582   -3.079216    0.000014
H       -5.925303   -0.674879   -0.000090
H       -5.069321    1.517850   -0.000114
C       -1.141295    2.385620   -0.000062
H       -0.433381    3.203410   -0.000064
C       -2.524673    2.447929   -0.000087
H       -3.136590    3.340557   -0.000114
N       -0.702883    1.095273   -0.000031
S       -0.064435   -1.810485    0.000032
Pd       1.217483    0.321271    0.000015
C        3.243290   -1.477494   -1.303412
C        3.454861   -0.703420    0.000072
H        3.354975   -0.824685   -2.176670
H        4.017981   -2.256828   -1.379511
H        2.268165   -1.962363   -1.371157
H        4.506975   -0.420873    0.000084
C        3.243246   -1.477444    1.303577
H        2.268120   -1.962312    1.371308
H        4.017936   -2.256775    1.379732
H        3.354902   -0.824602    2.176815
C        2.183304    2.129206   -0.000003
C        3.389662    1.343534    0.000031
H        1.920707    2.657406    0.916695
H        1.920737    2.657372   -0.916728
H        3.984681    1.380800    0.909620
H        3.984710    1.380766   -0.909539

34
Pd-K-t_167, G=-1123.155173 a.u., freq(imag)=i306.04
C       -2.609092   -2.341264   -0.000042
C       -1.571464   -1.407360   -0.000025
C       -1.930830   -0.019614   -0.000013
C       -3.314763    0.366555   -0.000019
C       -4.323173   -0.626952   -0.000037
C       -3.962175   -1.958719   -0.000048
H       -2.350933   -3.395916   -0.000051
C       -3.621984    1.748252   -0.000007
H       -5.365890   -0.322316   -0.000042
H       -4.728856   -2.729286   -0.000062
C       -2.608446    2.676687    0.000010
C       -1.275692    2.224942    0.000015
H       -4.664498    2.057287   -0.000012
H       -2.807973    3.743284    0.000020
H       -0.463376    2.939946    0.000028
N       -0.940065    0.938396    0.000004
S        0.101281   -1.913287   -0.000018
Pd       1.097116    0.321468    0.000011
C        3.297895   -1.302112   -1.305600
C        3.443238   -0.518358    0.000018
H        3.363135   -0.638995   -2.175984
H        4.134801   -2.014698   -1.378074
H        2.364649   -1.861867   -1.378801
H        4.466162   -0.143423    0.000027
C        3.297879   -1.302135    1.305621
H        2.364632   -1.861891    1.378800
H        4.134785   -2.014723    1.378091
H        3.363110   -0.639035    2.176017
C        1.941058    2.199927    0.000035
C        3.204613    1.513476    0.000035
H        1.645814    2.710038    0.917958
H        1.645824    2.710056   -0.917882
H        3.794416    1.598939    0.909713
H        3.794426    1.598956   -0.909634

38
Pd-K-t_168, G=-1162.790204 a.u., freq(imag)=i273.77
C       -4.215043    1.524936    0.462939
C       -2.852865    1.823848    0.387593
C       -1.764271    0.970314    0.163955
C       -4.875356    0.296850    0.341696
C       -1.796547   -0.416896   -0.004408
C       -4.323318   -0.961264    0.116684
C       -2.976856   -1.304041   -0.034764
H       -4.858237    2.381858    0.648790
H       -2.600704    2.871032    0.531994
H       -5.957173    0.330834    0.437726
H       -5.025762   -1.789876    0.053373
C       -1.086459   -2.463969   -0.346649
H       -0.360094   -3.247551   -0.513950
C       -2.463621   -2.596427   -0.261867
H       -3.034259   -3.510502   -0.353083
N       -0.679651   -1.170946   -0.194664
S       -0.136751    1.762037    0.113650
C       -0.249752    2.586717   -1.529666
H        0.672384    3.157322   -1.659091
H       -0.346230    1.846509   -2.325469
H       -1.097231    3.274908   -1.535239
Pd       1.284582   -0.414229   -0.023273
C        3.136796    1.153956    1.688046
C        3.498117    0.543450    0.335740
H        3.148386    0.404734    2.486265
H        3.902337    1.903367    1.939075
H        2.168096    1.657129    1.706537
H        4.530486    0.213029    0.419528
C        3.449724    1.454528   -0.887646
H        2.501652    1.981911   -1.004782
H        4.238202    2.214524   -0.782989
H        3.651382    0.906075   -1.813408
C        2.190216   -2.239193   -0.109236
C        3.416896   -1.525802    0.089701
H        1.988864   -2.645059   -1.101031
H        1.805765   -2.835143    0.718330
H        4.093266   -1.471453   -0.758789
H        3.907715   -1.667143    1.048326

38
Pd-K-t_169, G=-1162.825542 a.u., freq(imag)=i274.49
C       -2.624072   -2.166240   -0.525432
C       -1.628916   -1.270169   -0.182196
C       -1.926512    0.115295   -0.036750
C       -3.286935    0.536846   -0.187388
C       -4.283717   -0.413740   -0.532789
C       -3.958171   -1.737741   -0.711368
H       -2.375735   -3.216228   -0.647519
C       -3.593276    1.903735    0.021592
H       -5.308008   -0.073067   -0.653753
H       -4.719346   -2.461449   -0.984004
C       -2.588900    2.779006    0.360591
C       -1.270080    2.295373    0.450663
H       -4.620454    2.241559   -0.083859
H       -2.782726    3.830200    0.542886
H       -0.465351    2.980231    0.687304
N       -0.931968    1.024973    0.248175
S        0.031325   -1.875701    0.118785
C       -0.097311   -2.304749    1.906642
H       -0.838591   -3.096654    2.030345
H        0.882156   -2.673900    2.219345
H       -0.368379   -1.426931    2.495354
Pd       1.142544    0.415792    0.038796
C        3.038744   -1.008898   -1.784887
C        3.437927   -0.363480   -0.461245
H        2.943429   -0.267948   -2.585105
H        3.843291   -1.699017   -2.079993
H        2.113918   -1.586130   -1.736962
H        4.431730    0.051750   -0.609376
C        3.540609   -1.265888    0.765019
H        2.668943   -1.905305    0.911062
H        4.410957   -1.924931    0.631082
H        3.709203   -0.694672    1.683626
C        1.920781    2.300921    0.018486
C        3.189093    1.684328   -0.235888
H        1.751567    2.717952    1.012581
H        1.447265    2.847986   -0.797033
H        3.913273    1.709894    0.573782
H        3.612847    1.849050   -1.222445

32
Pd-K-t_170, G=-1146.431439 a.u., freq(imag)=i269.41
C        3.160203   -1.885670   -0.000013
C        1.962773   -1.193782   -0.000008
C        1.921183    0.199255   -0.000016
C        3.148988    0.939503   -0.000031
C        4.370010    0.240174   -0.000036
C        4.366591   -1.149851   -0.000028
H        5.312625    0.782182   -0.000047
H        5.306918   -1.694199   -0.000032
C        1.372715    2.319905   -0.000024
H        0.714203    3.179226   -0.000024
N        0.846844    1.046858   -0.000012
C        2.753757    2.312819   -0.000036
H        3.401061    3.180087   -0.000046
H        3.170644   -2.970423   -0.000006
Cl       0.399251   -2.055295    0.000011
Pd      -1.090726    0.347920    0.000006
C       -2.985067   -1.435066    1.304740
C       -3.223532   -0.675081    0.000031
H       -3.171245   -0.798147    2.176034
H       -3.696405   -2.274277    1.354505
H       -1.979968   -1.852234    1.401495
H       -4.273464   -0.388758    0.000038
C       -2.985091   -1.435089   -1.304669
H       -1.979993   -1.852257   -1.401435
H       -3.696429   -2.274301   -1.354406
H       -3.171285   -0.798184   -2.175970
C       -1.955899    2.183022   -0.000005
C       -3.178292    1.428668    0.000011
H       -1.656324    2.688145   -0.917164
H       -1.656311    2.688163    0.917140
H       -3.767919    1.449895   -0.912767
H       -3.767906    1.449913    0.912797

32
Pd-K-t_171, G=-786.068868 a.u., freq(imag)=i261.24
C        2.882363   -2.061447   -0.000159
C        1.763522   -1.260105   -0.000095
C        1.850269    0.127219   -0.000138
C        3.129778    0.761278   -0.000254
C        4.284814   -0.049502   -0.000321
C        4.152728   -1.432703   -0.000274
H        5.274077    0.401535   -0.000409
H        5.040586   -2.058977   -0.000325
C        1.463587    2.282861   -0.000167
H        0.871349    3.189760   -0.000145
N        0.843089    1.056346   -0.000085
C        2.842447    2.162692   -0.000270
H        3.555225    2.977037   -0.000346
H        2.783754   -3.141914   -0.000122
F        0.484421   -1.809175    0.000019
Pd      -1.062283    0.333482    0.000071
C       -2.636908   -1.647201    1.296123
C       -3.027484   -0.934819    0.000246
H       -2.914851   -1.061907    2.178606
H       -3.183838   -2.601229    1.346209
H       -1.570821   -1.886844    1.360439
H       -4.110913   -0.832112    0.000314
C       -2.637075   -1.647286   -1.295634
H       -1.570997   -1.886936   -1.360072
H       -3.184014   -2.601317   -1.345587
H       -2.915131   -1.062050   -2.178121
C       -2.137779    2.040770    0.000096
C       -3.253662    1.120175    0.000199
H       -1.919072    2.588688   -0.915629
H       -1.918946    2.588739    0.915761
H       -3.846276    1.081926   -0.910806
H       -3.846152    1.081977    0.911287

40
Pd-K-t_172, G=-820.719293 a.u., freq(imag)=i304.26
C       -3.266182   -1.179227    0.000053
C       -1.944545   -0.744844    0.000036
C       -1.682742    0.623480   -0.000045
C       -2.731390    1.596392   -0.000111
C       -4.062829    1.139488   -0.000093
C       -4.313719   -0.229680   -0.000012
H       -3.509482   -2.238459    0.000116
H       -4.892487    1.842967   -0.000142
H       -5.340173   -0.587439    0.000002
C       -0.697941    2.560867   -0.000155
H        0.121514    3.270536   -0.000192
C       -0.779232   -2.497984    1.217087
H        0.107915   -3.135694    1.223479
H       -0.774014   -1.856008    2.099399
H       -1.674375   -3.133058    1.242347
N       -0.448285    1.208172   -0.000072
N       -0.772013   -1.644663    0.000101
C       -0.779223   -2.498150   -1.216769
H        0.107922   -3.135863   -1.223066
H       -1.674367   -3.133225   -1.241950
H       -0.773996   -1.856295   -2.099168
C       -2.054339    2.853316   -0.000182
H       -2.497215    3.841098   -0.000245
Pd       1.047135   -0.349886    0.000024
C        2.575554    1.844583    1.309649
C        2.966671    1.158310   -0.000057
H        2.910237    1.258347    2.173377
H        3.090513    2.817030    1.361311
H        1.504429    2.016552    1.411971
H        4.055862    1.129998   -0.000051
C        2.575565    1.844436   -1.309842
H        1.504439    2.016389   -1.412194
H        3.090520    2.816879   -1.361607
H        2.910259    1.258105   -2.173502
C        2.397673   -1.887975    0.000115
C        3.394305   -0.852017    0.000058
H        2.280489   -2.469830   -0.915169
H        2.280487   -2.469726    0.915466
H        3.979814   -0.744080   -0.909943
H        3.979811   -0.743976    0.910049

34
Pd-K-t_173, G=-800.162333 a.u., freq(imag)=i284.81
C       -3.743318   -2.033481   -0.000017
C       -2.371922   -2.138700    0.000013
C       -1.369651   -1.107502    0.000005
C       -4.601254   -0.898893   -0.000064
C       -1.700744    0.285420   -0.000038
C       -4.254218    0.433045   -0.000093
C       -2.953383    0.986339   -0.000082
H       -4.269124   -2.987558   -0.000001
H       -1.948334   -3.140180    0.000048
H       -5.665561   -1.122320   -0.000079
H       -5.072350    1.152175   -0.000129
C       -1.223974    2.433478   -0.000086
H       -0.589558    3.310468   -0.000097
C       -2.608955    2.365724   -0.000112
H       -3.299507    3.199311   -0.000149
O       -0.132933   -1.444433    0.000037
N       -0.677562    1.184998   -0.000041
Pd       1.196431    0.337080    0.000015
C        2.784830   -1.733163   -1.295937
C        3.173297   -1.016692    0.000084
H        3.038523   -1.134206   -2.177916
H        3.360423   -2.669677   -1.361457
H        1.723911   -1.988649   -1.337565
H        4.260089   -0.943909    0.000101
C        2.784785   -1.733099    1.296126
H        1.723864   -1.988583    1.337729
H        3.360376   -2.669610    1.361713
H        3.038447   -1.134099    2.178085
C        2.386475    1.972771   -0.000006
C        3.458686    1.000374    0.000038
H        2.218518    2.542819    0.914289
H        2.218550    2.542772   -0.914335
H        4.054183    0.946176    0.908786
H        4.054216    0.946130   -0.908685

36
Pd-K-t_174, G=-801.316168 a.u., freq(imag)=i270.05
C       -2.974939    1.828773   -0.000080
C       -1.795810    1.097958   -0.000045
C       -1.857474   -0.300372   -0.000055
C       -3.103052   -0.992398   -0.000102
C       -4.296755   -0.238684   -0.000137
C       -4.218026    1.144965   -0.000126
H       -5.265109   -0.733215   -0.000173
H       -5.129548    1.737178   -0.000152
C       -1.376349   -2.441392   -0.000053
H       -0.746118   -3.322371   -0.000036
N       -0.813020   -1.188006   -0.000024
O       -0.504095    1.631877   -0.000000
C       -2.758680   -2.380224   -0.000100
H       -3.437218   -3.223525   -0.000128
C       -0.404436    3.050432    0.000013
H        0.659206    3.292950    0.000047
H       -0.875687    3.476095   -0.894385
H       -0.875742    3.476082    0.894387
H       -2.968704    2.912902   -0.000073
Pd       1.078622   -0.434828    0.000032
C        2.782011    1.466469    1.305347
C        3.101713    0.736577    0.000092
H        3.085703    0.871614    2.173222
H        3.352480    2.408094    1.336513
H        1.724298    1.717044    1.427168
H        4.174890    0.554353    0.000117
C        2.782076    1.466486   -1.305169
H        1.724369    1.717062   -1.427040
H        3.352546    2.408112   -1.336295
H        3.085811    0.871642   -2.173037
C        2.061882   -2.205938    0.000048
C        3.225476   -1.359085    0.000080
H        1.803755   -2.734329   -0.916581
H        1.803711   -2.734338    0.916659
H        3.816439   -1.336819   -0.912117
H        3.816397   -1.336830    0.912306

36
Pd-K-t_175, G=-801.300010 a.u., freq(imag)=i275.17
C       -3.048740    1.138390    0.147727
C       -1.869894    0.446292   -0.131270
C       -1.712803   -0.957475   -0.160261
C       -2.908203   -1.649386    0.155366
C       -4.111747   -0.976333    0.438324
C       -4.218307    0.409858    0.444335
H       -2.904455   -2.733277    0.172306
H       -4.990395   -1.576069    0.665297
H       -5.156362    0.907761    0.668283
C       -0.469100   -2.955208   -0.618327
H        0.488260   -3.268071   -1.042549
H       -0.592714   -3.463006    0.355800
H       -1.262169   -3.331294   -1.283166
C       -1.391216    2.594707   -0.290121
H       -0.711633    3.411305   -0.482107
N       -0.512814   -1.508062   -0.534887
O       -0.842845    1.333086   -0.399441
C       -2.704753    2.539676    0.035436
H       -3.360241    3.388508    0.176355
Pd       1.156412   -0.408042   -0.074795
C        2.193942    2.075499    1.155603
C        2.871929    1.212361    0.096015
H        2.447973    1.739766    2.166866
H        2.548096    3.113276    1.055574
H        1.104121    2.089687    1.069683
H        3.947725    1.271849    0.255350
C        2.624008    1.618921   -1.358733
H        1.563731    1.681268   -1.626112
H        3.058736    2.618443   -1.522390
H        3.112255    0.932336   -2.058095
C        2.364715   -1.809703    0.759483
C        3.319667   -0.727302    0.719581
H        2.488418   -2.632006    0.056241
H        1.954393   -2.103732    1.724892
H        4.122714   -0.822514   -0.007783
H        3.642092   -0.324353    1.676919

40
Pd-K-t_176, G=-1107.372478 a.u., freq(imag)=i288.19
C       -3.459471   -0.858560    0.000049
C       -2.093824   -0.560703    0.000030
C       -1.694834    0.786384    0.000021
C       -2.651968    1.853784    0.000030
C       -4.017402    1.523035    0.000049
C       -4.407536    0.183131    0.000059
H       -3.801372   -1.891438    0.000057
H       -4.774101    2.304869    0.000056
H       -5.465573   -0.066374    0.000073
C       -0.547640    2.637359   -0.000001
H        0.325996    3.276693   -0.000015
C       -0.905082   -2.834880    1.443990
H       -0.099317   -3.576180    1.462002
H       -0.864299   -2.248341    2.365840
H       -1.867657   -3.355735    1.397565
N       -0.410452    1.265369    0.000002
C       -0.905122   -2.834889   -1.443947
H       -0.099357   -3.576190   -1.461976
H       -1.867695   -3.355745   -1.397491
H       -0.864365   -2.248357   -2.365802
C       -1.870587    3.047310    0.000015
H       -2.225671    4.069919    0.000016
P       -0.699320   -1.700958    0.000015
Pd       1.146921   -0.284682   -0.000015
C        2.639030    1.965580    1.312820
C        3.008461    1.278552   -0.000043
H        2.998274    1.381912    2.168854
H        3.143302    2.945049    1.358529
H        1.569261    2.126676    1.443626
H        4.094578    1.197691   -0.000056
C        2.638998    1.965573   -1.312900
H        1.569226    2.126667   -1.443681
H        3.143268    2.945043   -1.358626
H        2.998222    1.381902   -2.168940
C        2.476980   -1.883635   -0.000030
C        3.448934   -0.833873   -0.000046
H        2.351194   -2.461161   -0.915222
H        2.351220   -2.461158    0.915166
H        4.017910   -0.684302   -0.913231
H        4.017936   -0.684299    0.913123

34
Pd-K-t_177, G=-1123.133401 a.u., freq(imag)=i304.91
C       -4.115716   -1.789956   -0.000040
C       -2.755790   -2.031770   -0.000014
C       -1.653430   -1.128682   -0.000009
C       -4.842340   -0.575943   -0.000070
C       -1.797979    0.282793   -0.000033
C       -4.341098    0.708030   -0.000081
C       -2.990343    1.109897   -0.000065
H       -4.732987   -2.687050   -0.000036
H       -2.465582   -3.079216    0.000007
H       -5.925303   -0.674879   -0.000086
H       -5.069321    1.517850   -0.000105
C       -1.141296    2.385620   -0.000054
H       -0.433381    3.203410   -0.000054
C       -2.524673    2.447929   -0.000077
H       -3.136590    3.340557   -0.000101
N       -0.702883    1.095273   -0.000027
S       -0.064435   -1.810485    0.000027
Pd       1.217483    0.321271    0.000015
C        3.243288   -1.477490   -1.303419
C        3.454861   -0.703420    0.000066
H        3.354973   -0.824678   -2.176676
H        4.017980   -2.256824   -1.379521
H        2.268164   -1.962359   -1.371165
H        4.506975   -0.420873    0.000078
C        3.243248   -1.477448    1.303570
H        2.268121   -1.962316    1.371300
H        4.017937   -2.256780    1.379721
H        3.354904   -0.824609    2.176809
C        2.183304    2.129206    0.000002
C        3.389662    1.343534    0.000032
H        1.920708    2.657403    0.916701
H        1.920736    2.657374   -0.916722
H        3.984682    1.380798    0.909620
H        3.984709    1.380769   -0.909539

36
Pd-K-t_178, G=-1124.308563 a.u., freq(imag)=i294.45
C        3.045705   -1.757551    0.511321
C        1.869452   -1.068782    0.226478
C        1.918120    0.313300    0.016258
C        3.151893    1.036000    0.068587
C        4.330078    0.320164    0.345547
C        4.267799   -1.054668    0.566599
H        5.288246    0.832913    0.393390
H        5.178789   -1.603782    0.789599
C        1.426553    2.409667   -0.382414
H        0.795709    3.261701   -0.603003
N        0.876420    1.152554   -0.263705
C        2.797318    2.395584   -0.199303
H        3.460537    3.248967   -0.257217
H        3.022634   -2.829038    0.689900
S        0.265085   -1.850746    0.072162
C        0.355293   -2.427782   -1.674712
H       -0.602283   -2.886356   -1.934807
H        0.556973   -1.582155   -2.334593
H        1.149973   -3.171934   -1.760273
Pd      -1.045773    0.424813   -0.047655
C       -2.909795   -1.016749    1.777376
C       -3.270512   -0.458770    0.400468
H       -2.859821   -0.223093    2.530996
H       -3.698337   -1.717353    2.094888
H       -1.961094   -1.556580    1.792778
H       -4.292231   -0.092534    0.483550
C       -3.287115   -1.457736   -0.756182
H       -2.378868   -2.058988   -0.814907
H       -4.133306   -2.149476   -0.620780
H       -3.427295   -0.959288   -1.721790
C       -1.880276    2.279645   -0.193358
C       -3.118096    1.595233    0.048902
H       -1.676428    2.642255   -1.200329
H       -1.464233    2.894019    0.603547
H       -3.810615    1.520703   -0.785987
H       -3.597612    1.787353    1.005120

40
Pd-K-t_179, G=-840.987960 a.u., freq(imag)=i253.04
C       -2.932859    1.418841    0.000001
C       -1.812472    0.573573   -0.000016
C       -1.877894   -0.813046   -0.000013
C       -3.164468   -1.362158    0.000008
C       -4.306560   -0.543074    0.000027
C       -4.211355    0.846204    0.000024
H       -3.296337   -2.439251    0.000008
H       -5.284595   -1.013505    0.000043
H       -5.102628    1.465165    0.000038
C       -0.619241   -2.485632   -1.222722
H        0.296220   -3.079117   -1.218924
H       -1.478552   -3.165587   -1.246657
H       -0.639684   -1.851306   -2.110382
C       -1.055275    2.652473   -0.000032
H       -0.251529    3.371417   -0.000048
N       -0.652496   -1.625385   -0.000042
C       -0.619246   -2.485744    1.222559
H       -1.478554   -3.165705    1.246428
H        0.296214   -3.079229    1.218708
H       -0.639693   -1.851501    2.110277
O       -0.655238    1.315153   -0.000037
C       -2.400456    2.763950   -0.000009
H       -2.959580    3.689187   -0.000002
Pd       1.167129   -0.325965    0.000009
C        2.444920    1.904295    1.311696
C        2.919659    1.284765    0.000038
H        2.876720    1.389680    2.175558
H        2.804191    2.943919    1.342156
H        1.359596    1.930643    1.437990
H        4.005229    1.343804    0.000059
C        2.444973    1.904277   -1.311649
H        1.359654    1.930625   -1.437986
H        2.804247    2.943900   -1.342109
H        2.876807    1.389650   -2.175487
C        2.576606   -1.788628    0.000058
C        3.524428   -0.711533    0.000066
H        2.462906   -2.365530   -0.917774
H        2.462866   -2.365505    0.917901
H        4.091702   -0.561138   -0.914266
H        4.091665   -0.561120    0.914418

34
Pd-K-t_180, G=-820.390159 a.u., freq(imag)=i264.57
C       -3.766840   -2.108703    0.000005
C       -2.396505   -2.157410    0.000009
C       -1.424818   -1.088714    0.000005
C       -4.673937   -1.003260   -0.000005
C       -1.861094    0.281850   -0.000004
C       -4.390932    0.335921   -0.000013
C       -3.095105    0.928433   -0.000012
H       -4.254301   -3.081027    0.000010
H       -1.930385   -3.139191    0.000017
H       -5.726476   -1.272913   -0.000006
H       -5.229008    1.027719   -0.000020
C       -1.457629    2.469778   -0.000017
H       -0.784710    3.313167   -0.000020
C       -2.803525    2.341380   -0.000021
H       -3.525840    3.145792   -0.000028
O       -0.190217   -1.358656    0.000009
O       -0.859700    1.230718   -0.000007
Pd       1.274634    0.349168    0.000000
C        2.901556   -1.688727   -1.299907
C        3.342841   -1.016295    0.000013
H        3.202690   -1.112816   -2.180584
H        3.413094   -2.660102   -1.357763
H        1.827544   -1.884206   -1.350080
H        4.431946   -1.003467    0.000014
C        2.901553   -1.688711    1.299941
H        1.827541   -1.884189    1.350113
H        3.413091   -2.660085    1.357809
H        3.202685   -1.112790    2.180612
C        2.549109    1.896831   -0.000007
C        3.624116    0.921843    0.000000
H        2.382130    2.466487    0.916954
H        2.382132    2.466477   -0.916974
H        4.220634    0.903830    0.909568
H        4.220635    0.903816   -0.909566

32
Pd-K-t_181, G=-781.898715 a.u., freq(imag)=i292.59
C        1.893489   -2.319683   -0.000083
C        3.200838   -1.967614   -0.000058
C        3.264722   -0.517159    0.000006
C        1.938906   -0.097131    0.000014
C        4.266795    0.471753    0.000057
C        1.446708    1.218409    0.000067
C        2.483731    2.179279    0.000116
C        3.839739    1.801077    0.000111
H        5.321483    0.216168    0.000054
H        1.374624   -3.265520   -0.000128
H        4.032978   -2.659122   -0.000081
H        4.588889    2.589806    0.000151
O        1.079760   -1.195138   -0.000041
O        0.154900    1.462815    0.000067
H        2.208342    3.230138    0.000160
Pd      -0.991713   -0.373693   -0.000025
C       -2.713968    1.600150   -1.296326
C       -3.103677    0.883510    0.000011
H       -2.951922    0.996117   -2.179219
H       -3.309481    2.523092   -1.363993
H       -1.657545    1.876567   -1.321572
H       -4.190968    0.804800   -0.000006
C       -2.713996    1.600033    1.296421
H       -1.657574    1.876450    1.321713
H       -3.309512    2.522968    1.364160
H       -2.951966    0.995919    2.179254
C       -2.176232   -2.006343   -0.000108
C       -3.290164   -1.072608   -0.000081
H       -1.996436   -2.575085    0.914655
H       -1.996415   -2.575006   -0.914917
H       -3.892170   -1.075476    0.906755
H       -3.892146   -1.075393   -0.906933

32
Pd-K-t_182, G=-1166.673590 a.u., freq(imag)=i268.23
C       -1.201346    2.404950    0.000067
C       -2.544400    2.536771    0.000065
C       -3.098207    1.199696    0.000023
C       -1.986445    0.343453    0.000002
C       -4.386253    0.644415    0.000001
C       -2.118418   -1.035374   -0.000040
C       -3.390781   -1.591461   -0.000062
C       -4.513231   -0.742178   -0.000041
H       -5.265700    1.279853    0.000016
H       -0.387172    3.112078    0.000091
H       -3.090262    3.469916    0.000091
H       -5.500705   -1.191980   -0.000059
O       -0.816707    1.061106    0.000028
H       -3.515431   -2.668868   -0.000094
Cl      -0.672545   -2.062545   -0.000064
Pd       1.245354   -0.440800   -0.000008
C        2.483088    1.783091    1.308466
C        3.007639    1.195468    0.000048
H        2.931589    1.295211    2.178718
H        2.779472    2.841795    1.339737
H        1.394553    1.750371    1.420683
H        4.087338    1.328078    0.000057
C        2.483100    1.783167   -1.308341
H        1.394566    1.750455   -1.420570
H        2.779485    2.841873   -1.339548
H        2.931608    1.295338   -2.178617
C        2.713774   -1.833608   -0.000044
C        3.639047   -0.729658   -0.000006
H        2.596139   -2.409287   -0.919067
H        2.596131   -2.409343    0.918944
H        4.211817   -0.593308   -0.913801
H        4.211809   -0.593363    0.913802

32
Pd-K-t_183, G=-806.303477 a.u., freq(imag)=i270.77
C       -1.340873    2.360921    0.000008
C       -2.691054    2.386278    0.000000
C       -3.143131    1.009627   -0.000008
C       -1.967919    0.249299   -0.000004
C       -4.379286    0.342560   -0.000018
C       -1.988607   -1.132079   -0.000011
C       -3.193398   -1.805233   -0.000020
C       -4.385056   -1.050483   -0.000024
H       -5.311568    0.897247   -0.000021
H       -0.583345    3.128825    0.000015
H       -3.305772    3.275627    0.000000
H       -5.331149   -1.581586   -0.000031
O       -0.852452    1.050145    0.000006
H       -3.210991   -2.889625   -0.000025
F       -0.779920   -1.807949   -0.000008
Pd       1.139371   -0.481637    0.000005
C        2.594593    1.618719    1.305499
C        3.080019    0.989370    0.000009
H        2.988032    1.093688    2.180726
H        2.980488    2.647505    1.341215
H        1.505425    1.682040    1.402130
H        4.166867    1.052484    0.000012
C        2.594598    1.618721   -1.305481
H        1.505431    1.682043   -1.402116
H        2.980494    2.647507   -1.341195
H        2.988041    1.093692   -2.180708
C        2.495404   -1.960412    0.000003
C        3.522066   -0.943234    0.000008
H        2.324927   -2.524969   -0.918917
H        2.324924   -2.524974    0.918920
H        4.110947   -0.879078   -0.912154
H        4.110942   -0.879080    0.912173

36
Pd-K-t_184, G=-821.567024 a.u., freq(imag)=i262.65
C       -1.127047    2.538469    0.000035
C       -2.473451    2.640913   -0.000032
C       -3.001575    1.292779   -0.000115
C       -1.878199    0.461634   -0.000090
C       -4.278428    0.707151   -0.000206
C       -1.941648   -0.927567   -0.000151
C       -3.209584   -1.501938   -0.000241
C       -4.356647   -0.680025   -0.000267
H       -5.175923    1.316271   -0.000228
H       -0.327530    3.262368    0.000107
H       -3.037378    3.563263   -0.000023
H       -5.329382   -1.161274   -0.000338
O       -0.718220    1.203488    0.000002
O       -0.734638   -1.617486   -0.000117
H       -3.334378   -2.577812   -0.000292
C       -0.800029   -3.058637   -0.000167
H       -1.315369   -3.407558    0.899008
H       -1.315277   -3.407499   -0.899418
H        0.228389   -3.412620   -0.000127
Pd       1.152036   -0.396302    0.000046
C        2.535473    1.759318    1.308934
C        3.017483    1.134364    0.000224
H        2.945129    1.238288    2.179334
H        2.911122    2.792293    1.341811
H        1.448058    1.806701    1.418064
H        4.103340    1.205090    0.000294
C        2.535632    1.759432   -1.308491
H        1.448230    1.806827   -1.417747
H        2.911288    2.792408   -1.341234
H        2.945391    1.238475   -2.178886
C        2.535190   -1.855874    0.000064
C        3.527601   -0.808624    0.000169
H        2.396651   -2.427499   -0.919488
H        2.396542   -2.427580    0.919549
H        4.110901   -0.713282   -0.912311
H        4.110792   -0.713362    0.912727

38
Pd-K-t_185, G=-1126.377305 a.u., freq(imag)=i290.91
C       -4.226189    1.618293    0.283483
C       -2.883631    1.862775    0.149178
C       -1.774322    0.971611   -0.081251
C       -4.972858    0.396235    0.233423
C       -1.995650   -0.444958   -0.084027
C       -4.496612   -0.874018    0.094180
C       -3.124485   -1.261126   -0.024155
H       -4.834396    2.505973    0.441863
H       -2.611064    2.911243    0.213198
H       -6.049796    0.506183    0.327527
H       -5.217234   -1.687528    0.087844
C       -1.307559   -2.572114   -0.182389
H       -0.531503   -3.317242   -0.252695
C       -2.653247   -2.621480   -0.096146
H       -3.265958   -3.512043   -0.080716
O       -0.880007   -1.260698   -0.175159
P       -0.157160    1.535957   -0.411141
C       -0.122893    3.361699   -0.069084
H        0.908479    3.699266   -0.208645
H       -0.748504    3.918764   -0.773656
H       -0.425298    3.602993    0.955389
Pd       1.333292   -0.425666   -0.025912
C        3.324518    1.332896    1.368352
C        3.705805    0.481513    0.162022
H        3.359106    0.759555    2.299891
H        4.072040    2.135484    1.456068
H        2.339875    1.796228    1.285951
H        4.743256    0.183337    0.305506
C        3.620519    1.122780   -1.218848
H        2.653960    1.580815   -1.434557
H        4.387955    1.909644   -1.265557
H        3.847083    0.407587   -2.015670
C        2.270605   -2.217552    0.208304
C        3.520607   -1.512036    0.299159
H        2.070827   -2.784557   -0.703352
H        1.858875   -2.650762    1.121947
H        4.205088   -1.672368   -0.530169
H        3.995577   -1.532816    1.276957

40
Pd-K-t_186, G=-1127.617240 a.u., freq(imag)=i299.19
C        3.311371   -1.174933    0.000021
C        2.093441   -0.482441   -0.000001
C        1.952459    0.900849    0.000007
C        3.157645    1.619954    0.000040
C        4.401101    0.965953    0.000063
C        4.496127   -0.425481    0.000054
H        3.138022    2.706133    0.000048
H        5.308275    1.562040    0.000089
H        5.465330   -0.914203    0.000072
C        0.255163    2.757104   -1.446321
H       -0.690062    3.308943   -1.474704
H        1.076568    3.477944   -1.384927
H        0.352404    2.186116   -2.374054
C        1.621245   -2.656374   -0.000030
H        0.921764   -3.476969   -0.000054
C        0.255125    2.757192    1.446187
H        1.076519    3.478041    1.384763
H       -0.690110    3.309016    1.474520
H        0.352360    2.186263    2.373958
O        1.044334   -1.384367   -0.000033
C        2.968507   -2.581277    0.000001
H        3.648124   -3.422121    0.000009
P        0.260662    1.603416   -0.000031
Pd      -1.108204   -0.522029   -0.000008
C       -3.362584    1.013349   -1.306577
C       -3.535987    0.247761    0.000048
H       -3.440470    0.356025   -2.178226
H       -4.183859    1.741881   -1.379476
H       -2.421208    1.560003   -1.372719
H       -4.555572   -0.133367    0.000047
C       -3.362549    1.013277    1.306712
H       -2.421158    1.559904    1.372872
H       -4.183804    1.741827    1.379658
H       -3.440442    0.355909    2.178326
C       -1.955408   -2.377676   -0.000027
C       -3.249107   -1.758982   -0.000009
H       -1.612294   -2.852065    0.921299
H       -1.612305   -2.852034   -0.921374
H       -3.827296   -1.875982    0.912940
H       -3.827304   -1.875938   -0.912959

34
Pd-K-t_187, G=-1143.356667 a.u., freq(imag)=i283.64
C        4.167240   -1.840632   -0.000040
C        2.805823   -2.043094   -0.000014
C        1.711396   -1.114523   -0.000011
C        4.933913   -0.641246   -0.000072
C        1.958810    0.286342   -0.000037
C        4.478764    0.651379   -0.000085
C        3.121873    1.073990   -0.000069
H        4.758450   -2.753306   -0.000036
H        2.485036   -3.081094    0.000007
H        6.012119   -0.775824   -0.000087
H        5.220152    1.445973   -0.000110
C        1.334632    2.428601   -0.000061
H        0.576595    3.196060   -0.000061
C        2.685133    2.445577   -0.000084
H        3.319951    3.320622   -0.000108
O        0.870209    1.134878   -0.000033
S        0.130901   -1.759192    0.000026
Pd      -1.308817    0.312692    0.000016
C       -3.348306   -1.446333    1.306173
C       -3.632685   -0.710598    0.000075
H       -3.530872   -0.811194    2.178661
H       -4.051626   -2.289608    1.368353
H       -2.337833   -1.852596    1.379017
H       -4.695632   -0.473590    0.000092
C       -3.348356   -1.446378   -1.306009
H       -2.337886   -1.852642   -1.378879
H       -4.051678   -2.289655   -1.368133
H       -3.530957   -0.811269   -2.178511
C       -2.344832    2.053974    0.000003
C       -3.561641    1.279118    0.000039
H       -2.077529    2.578887   -0.919835
H       -2.077496    2.578921    0.919812
H       -4.150954    1.348705   -0.911180
H       -4.150921    1.348737    0.911276

32
Pd-K-t_188, G=-1104.905195 a.u., freq(imag)=i272.50
C       -1.173573    2.384759    0.000087
C       -2.521426    2.494577    0.000077
C       -3.051144    1.148654    0.000020
C       -1.932714    0.304455    0.000000
C       -4.332050    0.574000   -0.000015
C       -1.965375   -1.089782   -0.000053
C       -3.262994   -1.630477   -0.000087
C       -4.409008   -0.817086   -0.000068
H       -5.226526    1.189241   -0.000001
H       -0.375545    3.110448    0.000123
H       -3.081109    3.420130    0.000106
H       -5.384578   -1.296544   -0.000096
O       -0.770008    1.059212    0.000041
H       -3.373671   -2.710925   -0.000129
S       -0.510583   -2.090859   -0.000073
Pd       1.202502   -0.449955   -0.000007
C        2.333113    1.882605    1.304629
C        2.825311    1.259620    0.000066
H        2.764277    1.372515    2.172606
H        2.662778    2.933366    1.345850
H        1.246267    1.873482    1.421803
H        3.910413    1.346417    0.000075
C        2.333125    1.882710   -1.304451
H        1.246281    1.873595   -1.421637
H        2.662791    2.933475   -1.345584
H        2.764299    1.372690   -2.172465
C        2.638526   -1.901200   -0.000067
C        3.517787   -0.767390   -0.000018
H        2.529197   -2.477664   -0.916739
H        2.529196   -2.477742    0.916555
H        4.071379   -0.568537   -0.913827
H        4.071378   -0.568615    0.913808

36
Pd-K-t_189, G=-1144.571985 a.u., freq(imag)=i253.26
C        1.349620    2.482241    0.701856
C        2.643799    2.596767    0.331669
C        3.076082    1.276520   -0.071804
C        1.957157    0.448475    0.103904
C        4.263744    0.710738   -0.560386
C        1.959022   -0.915721   -0.175530
C        3.147633   -1.459779   -0.671486
C        4.282534   -0.650499   -0.856164
H        5.149126    1.320526   -0.710030
H        0.622888    3.185378    1.078128
H        3.231280    3.504177    0.344001
H        5.190791   -1.103075   -1.240879
O        0.890441    1.173081    0.573276
H        3.190180   -2.516727   -0.915706
S        0.505073   -1.928464    0.083038
C        0.640701   -2.312866    1.881249
H       -0.239521   -2.902063    2.148847
H        1.543156   -2.907531    2.036987
H        0.676861   -1.396808    2.471939
Pd      -1.297117   -0.345730   -0.076139
C       -2.097322    2.144001   -1.211204
C       -2.907881    1.379257   -0.170746
H       -2.355459    1.839048   -2.229555
H       -2.347343    3.211248   -1.116029
H       -1.012084    2.060653   -1.088908
H       -3.961995    1.550136   -0.373303
C       -2.659574    1.705855    1.298878
H       -1.619296    1.582900    1.622594
H       -2.917842    2.763871    1.456110
H       -3.299265    1.113332    1.959504
C       -2.718776   -1.673324   -0.694713
C       -3.586842   -0.527690   -0.691511
H       -2.841807   -2.417902    0.091335
H       -2.386036   -2.073521   -1.651751
H       -4.349057   -0.500302    0.082392
H       -3.911277   -0.162845   -1.662144

38
Pd-K-t_190, G=-836.009746 a.u., freq(imag)=i227.59
C       -3.045197    1.575669   -0.000074
C       -2.525525    2.822901   -0.000086
C       -0.766032    1.393562   -0.000023
H       -3.013327    3.785284   -0.000114
N       -1.139603    2.694904   -0.000053
N       -1.956259    0.705275   -0.000035
C       -0.245210    3.854224   -0.000064
H        0.380451    3.850040   -0.893555
H       -0.855054    4.758297   -0.000041
H        0.380491    3.850023    0.893398
H       -4.071884    1.251991   -0.000092
C       -2.005726   -0.708642   -0.000013
C       -3.222279   -1.394174   -0.000002
N       -0.813214   -1.323949   -0.000003
C       -3.196778   -2.785163    0.000016
H       -4.166934   -0.865591   -0.000006
C       -0.809984   -2.669134    0.000015
C       -1.966593   -3.440340    0.000024
H       -4.126975   -3.344408    0.000025
H        0.162958   -3.143504    0.000021
H       -1.897537   -4.522318    0.000037
Pd       0.966932    0.264140    0.000013
C        2.321627   -1.992684   -1.325971
C        2.692863   -1.332165    0.000027
H        2.778700   -1.453810   -2.162529
H        2.733812   -3.013938   -1.340473
H        1.251853   -2.061100   -1.530060
H        3.777368   -1.264396    0.000030
C        2.321616   -1.992692    1.326018
H        1.251840   -2.061099    1.530102
H        2.733791   -3.013950    1.340515
H        2.778690   -1.453828    2.162582
C        2.308542    1.848507    0.000061
C        3.275212    0.812102    0.000062
H        2.161309    2.411277    0.919188
H        2.161344    2.411310   -0.919052
H        3.822269    0.621915    0.917747
H        3.822300    0.621944   -0.917612

40
Pd-K-t_191, G=-912.224306 a.u., freq(imag)=i232.21
C        2.772610    1.423294   -0.000151
C        2.309852    2.711221   -0.000171
C        0.466310    1.372307   -0.000043
H        2.843449    3.648485   -0.000224
N        0.923325    2.650405   -0.000104
N        1.614144    0.628748   -0.000073
C        0.082961    3.849822   -0.000119
H       -0.543360    3.869096    0.893082
H        0.730394    4.727162   -0.000022
H       -0.543215    3.869183   -0.893423
C        1.659679   -0.762468   -0.000029
C        2.926419   -1.384975   -0.000060
N        0.483068   -1.399916    0.000039
C        2.922830   -2.790064   -0.000011
C        0.521716   -2.741676    0.000084
C        1.712957   -3.471747    0.000062
H        3.865464   -3.329713   -0.000031
H       -0.435030   -3.250644    0.000139
H        1.678798   -4.555572    0.000101
C        4.125300   -0.571581   -0.000138
H        5.087105   -1.074254   -0.000160
C        4.054067    0.784368   -0.000183
H        4.946156    1.400755   -0.000242
Pd      -1.293005    0.282664    0.000044
C       -2.684379   -1.939965    1.319393
C       -3.060804   -1.271430    0.000120
H       -3.093806   -1.382620    2.168388
H       -3.137661   -2.943335    1.346622
H       -1.611830   -2.053540    1.487048
H       -4.144588   -1.191851    0.000136
C       -2.684427   -1.940031   -1.319133
H       -1.611885   -2.053624   -1.486818
H       -3.137720   -2.943398   -1.346299
H       -3.093878   -1.382723   -2.168142
C       -2.593165    1.890640    0.000049
C       -3.584434    0.872296    0.000080
H       -2.434890    2.451979   -0.918516
H       -2.434859    2.451995    0.918600
H       -4.139576    0.702655   -0.916961
H       -4.139550    0.702687    0.917143

36
Pd-K-t_192, G=-797.478169 a.u., freq(imag)=i273.94
C       -3.408784    0.638602   -0.000143
C       -1.196811    1.839291   -0.000066
C       -1.500549    3.193625   -0.000097
C       -3.734992   -0.682264   -0.000153
C       -1.475519   -0.543981   -0.000076
H       -4.696103   -1.172298   -0.000187
N       -2.543620   -1.393892   -0.000113
N       -2.028244    0.699324   -0.000096
C       -2.471890   -2.847613   -0.000102
H       -1.950016   -3.206237    0.889996
H       -3.488301   -3.246456   -0.000180
H       -1.949880   -3.206240   -0.890119
C        0.727430    2.835941    0.000010
H        1.803258    2.945268    0.000060
C       -0.238337    3.838411   -0.000047
H       -0.056992    4.905991   -0.000051
H       -4.025297    1.522761   -0.000166
H       -2.479986    3.654924   -0.000149
N        0.140033    1.596241   -0.000001
Pd       0.576091   -0.565490    0.000023
C        3.037612    0.525747    1.311339
C        2.968590   -0.255989    0.000167
H        3.002791   -0.154689    2.170739
H        4.003133    1.055964    1.360602
H        2.239430    1.257792    1.431394
H        3.840259   -0.909067    0.000229
C        3.037784    0.525731   -1.311006
H        2.239614    1.257771   -1.431175
H        4.003308    1.055953   -1.360146
H        3.003081   -0.154716   -2.170402
C        0.824545   -2.619801    0.000016
C        2.210385   -2.269167    0.000110
H        0.407992   -3.036812   -0.915667
H        0.407871   -3.036832    0.915634
H        2.770895   -2.451703   -0.912534
H        2.770776   -2.451720    0.912824

38
Pd-K-t_193, G=-873.689117 a.u., freq(imag)=i273.62
C       -3.051542    0.688733    0.004622
C       -1.426637   -1.098829   -0.003712
C       -2.418786   -2.084398    0.001743
C       -3.778750   -1.644171    0.008395
C       -4.092074   -0.299436    0.009099
C       -2.917057    2.066750   -0.003030
C       -0.797177    1.216660   -0.014788
H       -4.588753   -2.369726    0.012913
H       -5.124709    0.031841    0.014117
H       -3.656524    2.851406   -0.003920
N       -1.552771    2.350134   -0.019003
N       -1.731717    0.233802   -0.002362
C       -1.027518    3.706186    0.026955
H       -1.676945    4.365569   -0.554787
H       -0.979257    4.071346    1.058698
H       -0.028663    3.717643   -0.405830
C       -0.317058   -2.918749   -0.006631
H        0.553324   -3.563015   -0.009561
C       -1.653501   -3.298749   -0.000485
H       -2.028909   -4.314091    0.002184
N       -0.166199   -1.534551   -0.008303
Pd       1.112355    0.380154   -0.009466
C        2.911212   -1.615562   -1.290989
C        3.169829   -0.866304    0.014711
H        3.124965   -0.981913   -2.159822
H        3.596083   -2.477685   -1.345135
H        1.888895   -1.982766   -1.384329
H        4.232477   -0.628681    0.024309
C        2.886645   -1.609310    1.318789
H        1.863406   -1.977922    1.393774
H        3.571984   -2.469753    1.390820
H        3.082159   -0.970804    2.188364
C        2.151945    2.152289   -0.009534
C        3.284761    1.274832    0.013617
H        1.917146    2.708545    0.896895
H        1.950202    2.690304   -0.935290
H        3.856758    1.226613    0.936075
H        3.887078    1.220635   -0.888918

35
Pd-K-t_194, G=-780.276502 a.u., freq(imag)=i298.80
C        2.005697   -0.970042   -0.000016
C        3.029262   -1.933986   -0.000018
C        2.397747   -3.186472   -0.000018
C        1.017544   -2.939285   -0.000015
N        0.783555   -1.607914   -0.000014
H        4.095486   -1.744900   -0.000020
H        2.873198   -4.159127   -0.000020
H        0.203355   -3.652366   -0.000015
C        2.040715    0.462749   -0.000015
C        3.250676    1.196207   -0.000020
N        0.838383    1.117525   -0.000008
C        3.225895    2.577314   -0.000020
H        4.190951    0.655714   -0.000026
C        0.840339    2.461869   -0.000008
C        1.989329    3.239053   -0.000013
H        4.155001    3.141264   -0.000024
H       -0.134170    2.938796   -0.000003
H        1.917726    4.321370   -0.000013
Pd      -0.884974   -0.419117    0.000005
C       -2.383119    1.764821   -1.316007
C       -2.752401    1.075277    0.000021
H       -2.777769    1.198750   -2.167392
H       -2.850187    2.762397   -1.345914
H       -1.311544    1.888716   -1.477486
H       -3.840863    1.034307    0.000031
C       -2.383097    1.764826    1.316041
H       -1.311518    1.888723    1.477500
H       -2.850166    2.762402    1.345953
H       -2.777730    1.198757    2.167434
C       -2.187298   -1.990128    0.000023
C       -3.196283   -0.973420    0.000034
H       -2.022581   -2.554751    0.916839
H       -2.022607   -2.554754   -0.916797
H       -3.775696   -0.852939    0.911910
H       -3.775719   -0.852945   -0.911828

35
Pd-K-t_195, G=-800.535755 a.u., freq(imag)=i249.72
C        0.055438    3.014372   -0.000053
C        1.232442    3.693349   -0.000053
C        2.268247    2.711383   -0.000029
C        1.659749    1.483874   -0.000016
O        0.292039    1.660944   -0.000031
H       -0.980530    3.312674   -0.000067
H        1.353224    4.767198   -0.000069
H        3.331353    2.904625   -0.000023
C        2.163874    0.122008    0.000008
C        3.549314   -0.111428    0.000021
N        1.280518   -0.911573    0.000016
C        4.030971   -1.411584    0.000043
H        4.232881    0.729649    0.000015
C        1.763258   -2.171625    0.000037
C        3.118015   -2.468786    0.000051
H        5.100058   -1.599271    0.000054
H        1.028326   -2.966136    0.000042
H        3.443058   -3.503155    0.000067
Pd      -0.832278   -0.534054    0.000003
C       -2.882682    0.987591   -1.311072
C       -3.070170    0.227028   -0.000016
H       -3.077547    0.346513   -2.176100
H       -3.621348    1.802598   -1.337696
H       -1.895394    1.439895   -1.441309
H       -4.090005   -0.149558   -0.000014
C       -2.882693    0.987639    1.311014
H       -1.895406    1.439947    1.441243
H       -3.621359    1.802646    1.337603
H       -3.077565    0.346592    2.176064
C       -1.523697   -2.440898    0.000041
C       -2.827725   -1.842343    0.000026
H       -1.178435   -2.913992    0.919855
H       -1.178430   -2.914030   -0.919751
H       -3.407051   -1.934842    0.914447
H       -3.407045   -1.934879   -0.914396

37
Pd-K-t_196, G=-876.729623 a.u., freq(imag)=i250.81
C       -4.186998    1.213206   -0.000249
C       -2.835196    1.592762   -0.000145
C       -1.699468    0.750712   -0.000094
C       -4.724491   -0.071043   -0.000325
C       -1.583710   -0.637573   -0.000130
C       -4.065680   -1.308605   -0.000319
C       -2.698158   -1.586199   -0.000235
H       -4.902521    2.032069   -0.000272
H       -5.809725   -0.122499   -0.000401
H       -4.714031   -2.182581   -0.000391
O       -0.565495    1.514053    0.000007
N       -0.409317   -1.307590   -0.000070
C       -0.719714   -2.647900   -0.000133
H        0.070834   -3.385981   -0.000103
C       -0.964653    2.839482    0.000021
C       -2.309058    2.940708   -0.000067
H       -2.886806    3.854275   -0.000078
H       -0.163251    3.562011    0.000097
C       -2.081183   -2.865875   -0.000233
H       -2.585759   -3.822088   -0.000297
Pd       1.458972   -0.375321    0.000088
C        2.913278    1.668364    1.303124
C        3.353161    1.002159    0.000269
H        3.285282    1.128641    2.178910
H        3.344991    2.679708    1.331402
H        1.827924    1.782831    1.408219
H        4.440120    0.978652    0.000351
C        2.913470    1.668457   -1.302603
H        1.828132    1.782932   -1.407848
H        3.345189    2.679803   -1.330746
H        3.285602    1.128796   -2.178373
C        2.672618   -1.999190    0.000108
C        3.733654   -1.023410    0.000221
H        2.483491   -2.554358   -0.918382
H        2.483363   -2.554430    0.918528
H        4.318251   -0.949294   -0.913002
H        4.318121   -0.949364    0.913532

33
Pd-K-t_197, G=-762.012246 a.u., freq(imag)=i270.30
C        0.828304    2.836902   -0.000161
C        2.125292    3.234961   -0.000222
C        2.931511    2.051613   -0.000208
C        2.078543    0.977022   -0.000139
O        0.772755    1.452396   -0.000109
H       -0.120452    3.347705   -0.000146
H        2.475177    4.258492   -0.000271
H        4.010522    1.998976   -0.000245
C        2.227015   -0.449917   -0.000099
C        3.386010   -1.233486   -0.000132
N        1.118055   -1.273495   -0.000026
C        2.962472   -2.577572   -0.000080
H        4.404528   -0.865839   -0.000192
C        1.568674   -2.558455   -0.000015
H        3.590794   -3.459307   -0.000087
H        0.877569   -3.391069    0.000038
Pd      -0.763757   -0.468243    0.000056
C       -2.453485    1.473574   -1.304220
C       -2.775832    0.742900    0.000121
H       -2.735315    0.871670   -2.174686
H       -3.043307    2.402864   -1.343947
H       -1.400968    1.747770   -1.414551
H       -3.851035    0.573224    0.000189
C       -2.453339    1.473691    1.304360
H       -1.400810    1.747901    1.414546
H       -3.043161    2.402981    1.344074
H       -2.735066    0.871862    2.174912
C       -1.786407   -2.214510    0.000207
C       -2.934672   -1.347623    0.000236
H       -1.538919   -2.748422    0.916707
H       -1.539036   -2.748513   -0.916272
H       -3.525258   -1.315170    0.912332
H       -3.525373   -1.315264   -0.911788

23
Pd-L-c_031, G=-960.917891 a.u.
C        3.568660    0.385629   -0.277627
H        4.547657    0.837107   -0.373566
C        3.368789   -0.915619   -0.415569
H        4.126396   -1.657667   -0.632150
F        2.123071   -1.474996   -0.291296
Cl       2.285698    1.522899    0.073990
Pd       0.268467   -0.147801    0.179803
C       -1.317193   -1.441026    0.268382
C       -2.089165   -0.230679    0.549462
H       -1.101635   -2.135953    1.081504
H       -1.409275   -1.899914   -0.718135
H       -1.264069    0.682567    0.531922
H       -2.404942   -0.148951    1.595581
C       -3.155127    0.245163   -0.460356
H       -2.738099    0.109474   -1.467332
C       -3.500243    1.726071   -0.260207
H       -3.893583    1.910553    0.746716
H       -2.626893    2.372637   -0.410882
H       -4.267024    2.035916   -0.976217
C       -4.396755   -0.652839   -0.312115
H       -4.833300   -0.564476    0.689844
H       -5.160606   -0.349004   -1.034712
H       -4.162429   -1.707964   -0.491465

23
Pd-L-c_032, G=-899.156953 a.u.
C        3.328116    0.560796   -0.281571
H        4.293961    1.049567   -0.398142
C        3.315950   -0.756604   -0.465553
H        4.115369   -1.438422   -0.716019
F        2.105475   -1.468423   -0.332645
S        1.970046    1.597515    0.126807
Pd       0.345269   -0.184671    0.181151
C       -1.258571   -1.543576    0.277496
C       -1.961853   -0.305002    0.557432
H       -1.074807   -2.240823    1.093534
H       -1.391271   -2.003353   -0.701862
H       -1.086722    0.639992    0.579234
H       -2.288030   -0.194661    1.597242
C       -2.985423    0.238286   -0.454689
H       -2.568398    0.076206   -1.457549
C       -3.239920    1.740011   -0.269532
H       -3.628694    1.953854    0.734445
H       -2.322526    2.322995   -0.409973
H       -3.979023    2.097702   -0.994298
C       -4.289364   -0.568325   -0.330183
H       -4.733100   -0.446839    0.666236
H       -5.023842   -0.221709   -1.065566
H       -4.118916   -1.637586   -0.495731

27
Pd-L-c_033, G=-938.813695 a.u.
C        3.317068   -0.107382   -0.536149
H        4.333436    0.206482   -0.755706
C        3.059961   -1.402980   -0.414947
H        3.758438   -2.225150   -0.508186
F        1.793276   -1.866524   -0.144702
S        2.070723    1.165502   -0.478272
C        2.623429    2.140572    0.982662
H        1.911899    2.962922    1.087206
H        2.630198    1.526917    1.883859
H        3.616741    2.546852    0.780332
Pd       0.123565   -0.275801    0.134903
C       -1.560067   -1.405570    0.578025
C       -2.204855   -0.102543    0.602949
H       -1.350586   -1.915773    1.518580
H       -1.735416   -2.059694   -0.277663
H       -1.281792    0.722782    0.366815
H       -2.457307    0.247945    1.609865
C       -3.257352    0.258412   -0.463224
H       -2.904285   -0.141485   -1.423187
C       -3.438995    1.775843   -0.594169
H       -3.763985    2.220755    0.354241
H       -2.511498    2.271738   -0.906081
H       -4.202409    2.003081   -1.344042
C       -4.578909   -0.439546   -0.092723
H       -4.958199   -0.084145    0.872858
H       -5.338674   -0.219259   -0.849228
H       -4.463291   -1.527273   -0.035071

27
Pd-L-c_034, G=-570.768550 a.u.
C        3.252271    0.375038   -0.270201
H        4.235330    0.837897   -0.383918
C        3.110420   -1.100413   -0.417034
H        3.997467   -1.707672   -0.639516
N        2.187430    1.037593   -0.011612
O        2.015116   -1.645406   -0.292126
C        2.248102    2.483501    0.147136
H        1.571441    2.937240   -0.584840
H        1.869748    2.734829    1.143801
H        3.260181    2.881737    0.019150
Pd       0.380085   -0.268441    0.151750
C       -1.263535   -1.472383    0.306447
C       -1.959420   -0.206473    0.564235
H       -1.095640   -2.159307    1.136398
H       -1.421990   -1.960216   -0.656776
H       -1.096196    0.669494    0.518753
H       -2.264745   -0.082223    1.609109
C       -3.017337    0.291740   -0.441776
H       -2.619332    0.116810   -1.450643
C       -3.297250    1.790334   -0.273461
H       -3.673721    2.013742    0.732234
H       -2.396963    2.394423   -0.442850
H       -4.055162    2.120038   -0.990402
C       -4.297028   -0.544176   -0.265607
H       -4.719520   -0.413750    0.738017
H       -5.054372   -0.225272   -0.988726
H       -4.110702   -1.612421   -0.420453

31
Pd-L-c_035, G=-876.795485 a.u.
C        3.248513    0.160121   -0.267264
H        4.304135    0.381613   -0.398931
C        2.835814   -1.234478   -0.317461
H        3.604478   -1.991607   -0.494572
N        1.609837   -1.613062   -0.163684
C        2.779393    2.991923    0.023507
H        2.312586    3.604881   -0.755285
H        2.562423    3.457978    0.991025
H        3.860572    2.960927   -0.133683
C        1.286891   -3.036080   -0.233258
H        0.827666   -3.349046    0.709356
H        0.563768   -3.203329   -1.037392
H        2.179941   -3.643125   -0.418821
P        2.050152    1.305446   -0.012864
Pd       0.103362   -0.138856    0.184525
C       -1.586286   -1.314308    0.383992
C       -2.253252   -0.013366    0.578328
H       -1.465325   -1.966359    1.248391
H       -1.771418   -1.840615   -0.553053
H       -1.404612    0.847280    0.501598
H       -2.573365    0.149592    1.613782
C       -3.310083    0.437057   -0.454083
H       -2.904755    0.220931   -1.452384
C       -3.591012    1.941581   -0.352667
H       -3.975806    2.207284    0.639600
H       -2.688977    2.537652   -0.539344
H       -4.342937    2.240941   -1.089211
C       -4.591972   -0.388740   -0.254722
H       -5.023016   -0.214342    0.738676
H       -5.343516   -0.102653   -0.997484
H       -4.405656   -1.463162   -0.359920

27
Pd-L-c_036, G=-893.748113 a.u.
C        3.280596   -0.636437   -0.350670
H        4.279864   -1.028503   -0.537153
C        3.125157    0.811772   -0.228115
H        4.015793    1.437172   -0.327358
N        1.963373    1.318664   -0.009146
C        1.821573    2.761677    0.111798
H        1.109784    3.104303   -0.647741
H        1.386696    2.985560    1.092478
H        2.772258    3.293370   -0.003279
S        2.031250   -1.695875   -0.221254
Pd       0.292478   -0.145171    0.166737
C       -1.315782   -1.390911    0.355164
C       -2.099477   -0.146907    0.571651
H       -1.163372   -2.054144    1.207223
H       -1.474175   -1.922614   -0.584913
H       -1.347697    0.768021    0.498676
H       -2.435990   -0.041819    1.609620
C       -3.208883    0.196804   -0.449069
H       -2.788204    0.044102   -1.452952
C       -3.652869    1.659123   -0.319568
H       -4.058144    1.863863    0.678937
H       -2.823047    2.354386   -0.499183
H       -4.437689    1.887361   -1.047255
C       -4.390339   -0.768583   -0.259817
H       -4.833073   -0.658816    0.737669
H       -5.172640   -0.555988   -0.995452
H       -4.087838   -1.814269   -0.383380

27
Pd-L-c_037, G=-955.932458 a.u.
C        3.410745   -0.294958   -0.353875
H        4.375406   -0.646463   -0.680071
C        2.947881    0.978009   -0.259907
H        3.713593    1.754986   -0.368644
N        1.676074    1.370076   -0.070025
C        1.438491    2.769723    0.226317
H        0.496376    3.103378   -0.226586
H        1.372139    2.973084    1.308605
H        2.240056    3.409566   -0.175846
Cl       2.201379   -1.617372   -0.184200
Pd       0.270699   -0.179481    0.159402
C       -1.309416   -1.507503    0.331874
C       -2.065443   -0.262467    0.569128
H       -1.161936   -2.178805    1.177709
H       -1.488544   -2.024151   -0.612258
H       -1.278534    0.664795    0.528436
H       -2.411826   -0.152831    1.603555
C       -3.147343    0.147130   -0.449926
H       -2.726668   -0.015641   -1.451721
C       -3.524765    1.628288   -0.317281
H       -3.925800    1.845607    0.681229
H       -2.658427    2.279795   -0.482767
H       -4.292823    1.901259   -1.049225
C       -4.378664   -0.757935   -0.285559
H       -4.827179   -0.633114    0.708526
H       -5.143452   -0.507125   -1.029218
H       -4.119411   -1.815145   -0.407295

27
Pd-L-c_038, G=-595.552017 a.u.
C        3.333531   -0.811030   -0.224778
H        4.200030   -1.386994   -0.505338
C        3.127315    0.523371   -0.204414
H        4.023711    1.150263   -0.248922
N        1.912518    1.122062   -0.156531
C        1.882283    2.530056    0.182177
H        0.982018    2.999046   -0.231757
H        1.880102    2.716581    1.271244
H        2.752286    3.063008   -0.235415
F        2.164315   -1.626229   -0.168903
Pd       0.387581   -0.286693    0.089087
C       -1.255043   -1.559312    0.208849
C       -1.920167   -0.299465    0.553055
H       -1.099003   -2.291350    1.001126
H       -1.475199   -1.996130   -0.766242
H       -1.057375    0.599500    0.535030
H       -2.212027   -0.222843    1.606560
C       -2.997564    0.261449   -0.394390
H       -2.626772    0.130849   -1.420087
C       -3.251977    1.755536   -0.156118
H       -3.598222    1.938409    0.869427
H       -2.343658    2.348061   -0.317284
H       -4.022389    2.131946   -0.837909
C       -4.290028   -0.555791   -0.234930
H       -4.690541   -0.461926    0.782736
H       -5.058964   -0.198444   -0.929090
H       -4.119290   -1.619360   -0.432925

35
Pd-L-c_039, G=-630.246517 a.u.
C       -2.887235    0.884773   -0.352324
H       -3.760898    1.527792   -0.498775
C       -3.074720   -0.453236   -0.242290
H       -4.040821   -0.939075   -0.357789
N       -1.674053    1.493371   -0.339708
N       -1.915773   -1.307482   -0.012333
C       -1.602804    2.920362   -0.115876
H       -0.715192    3.338171   -0.603692
H       -2.485713    3.418262   -0.547902
H       -1.557213    3.199212    0.951176
C       -1.730333   -2.254531   -1.133678
H       -0.844992   -2.876586   -0.958542
H       -2.606404   -2.914246   -1.242466
H       -1.597910   -1.688841   -2.057648
C       -2.058733   -2.055104    1.256911
H       -2.947266   -2.706601    1.231895
H       -1.174464   -2.678861    1.429760
H       -2.167104   -1.343990    2.077999
Pd      -0.212724    0.176307    0.128250
C        1.422470    1.358653    0.328670
C        2.182829    0.086360    0.591463
H        1.341219    2.052681    1.167017
H        1.673781    1.872935   -0.602155
H        1.438117   -0.808180    0.535739
H        2.530220    0.014792    1.630296
C        3.312284   -0.278211   -0.394287
H        2.911937   -0.143418   -1.409304
C        3.749460   -1.741031   -0.239187
H        4.137468   -1.931696    0.770063
H        2.913835   -2.430277   -0.413487
H        4.543235   -1.992773   -0.951775
C        4.502237    0.676368   -0.214121
H        4.936439    0.574299    0.789192
H        5.291942    0.457353   -0.942137
H        4.201144    1.721303   -0.344376

31
Pd-L-c_040, G=-610.810088 a.u.
C       -3.215617   -0.314878    0.097040
H       -4.190509   -0.775991    0.179921
C       -2.905572    0.999319    0.186231
H       -3.735654    1.708260    0.266910
N       -1.635023    1.477441    0.208882
C       -1.455637    2.893850   -0.028463
H       -0.512220    3.235990    0.413537
H       -1.432241    3.161860   -1.101036
H       -2.265749    3.483651    0.432329
O       -2.139293   -1.222694   -0.137095
C       -2.214908   -2.411679    0.661336
H       -3.161008   -2.924320    0.446859
H       -1.380119   -3.051225    0.371110
H       -2.162592   -2.171679    1.729294
Pd      -0.290272   -0.069535   -0.195958
C        1.233977   -1.460525   -0.465098
C        2.032568   -0.226625   -0.593949
H        1.076869   -2.052733   -1.366897
H        1.403962   -2.063312    0.429356
H        1.282609    0.732447   -0.459793
H        2.381195   -0.033244   -1.615344
C        3.130666    0.055202    0.450292
H        2.708270   -0.184280    1.435908
C        3.557241    1.529004    0.451617
H        3.963559    1.822890   -0.525023
H        2.712894    2.190448    0.679233
H        4.335313    1.709243    1.201713
C        4.331233   -0.870482    0.197094
H        4.781236   -0.668866   -0.783716
H        5.106092   -0.715157    0.956483
H        4.036415   -1.925037    0.221186

35
Pd-L-c_041, G=-916.903564 a.u.
C       -2.690110    1.564180    0.246715
H       -3.413301    2.381675    0.366738
C       -3.169760    0.259197    0.317091
H       -4.221396    0.051913    0.486203
N       -1.421447    1.901789    0.045190
C       -1.056264    3.300971   -0.009493
H       -0.601189    3.560628   -0.977429
H       -1.930293    3.956376    0.130643
H       -0.323782    3.556926    0.771191
C       -2.398477   -2.130251   -1.285550
H       -1.652246   -2.925410   -1.386267
H       -3.382375   -2.583807   -1.114898
H       -2.431658   -1.553387   -2.213220
C       -1.951303   -2.162488    1.550419
H       -2.942043   -2.614191    1.681867
H       -1.214596   -2.958203    1.397591
H       -1.693401   -1.607391    2.455844
P       -1.963308   -0.998334    0.112177
Pd      -0.085487    0.236863   -0.175125
C        1.335389   -1.225827   -0.393544
C        2.376293   -0.139118   -0.583195
H        1.180315   -1.872075   -1.260120
H        1.468001   -1.821483    0.514343
H        1.880998    0.888236   -0.470816
H        2.745426   -0.109992   -1.617088
C        3.556785   -0.129516    0.412718
H        3.128670   -0.206540    1.423077
C        4.353027    1.179777    0.327989
H        4.785999    1.312894   -0.672182
H        3.718164    2.049648    0.536880
H        5.178384    1.187525    1.049381
C        4.467504   -1.344564    0.182376
H        4.923769   -1.305660   -0.815656
H        5.279699   -1.370496    0.918331
H        3.910503   -2.284555    0.259195

31
Pd-L-c_042, G=-933.829693 a.u.
C       -3.280239   -0.134244    0.022351
H       -4.319535   -0.423200   -0.068316
C       -2.864020    1.176806    0.130738
H       -3.646026    1.934413    0.267802
N       -1.602612    1.598168    0.060050
C       -1.313011    2.999442    0.278898
H       -0.766983    3.166228    1.220980
H       -0.690977    3.405187   -0.531924
H       -2.233619    3.602291    0.323336
S       -2.067236   -1.373968   -0.253847
C       -1.860809   -2.208926    1.389562
H       -2.780988   -2.757928    1.606929
H       -1.023574   -2.909187    1.315458
H       -1.674009   -1.466916    2.166890
Pd      -0.193874    0.050105   -0.296303
C        1.331451   -1.275682   -0.673659
C        2.204528   -0.062660   -0.622706
H        1.226549   -1.762298   -1.643680
H        1.466925   -1.993581    0.139046
H        1.528056    0.877991   -0.405734
H        2.614682    0.202366   -1.605270
C        3.290976   -0.008565    0.471996
H        2.816441   -0.317042    1.414522
C        3.843141    1.411667    0.652338
H        4.308415    1.773835   -0.273712
H        3.051510    2.118121    0.929895
H        4.606102    1.438779    1.438491
C        4.415850   -1.003500    0.147952
H        4.917600   -0.733748   -0.790512
H        5.172755   -1.006157    0.940705
H        4.031754   -2.023723    0.041400

31
Pd-L-c_043, G=-995.609045 a.u.
C        3.239736   -0.716248   -0.394320
H        4.195441   -1.183712   -0.594468
C        3.052125    0.589580   -0.251829
H        3.924321    1.239843   -0.343144
N        1.791322    1.243878    0.016097
C        1.506185    2.200039   -1.097255
H        0.569109    2.719063   -0.884540
H        2.310302    2.942317   -1.192893
H        1.411380    1.648776   -2.034707
C        1.909235    1.993012    1.304875
H        0.968819    2.513969    1.497093
H        2.107537    1.290725    2.116746
H        2.721808    2.730645    1.256888
Cl       1.929660   -1.893471   -0.273980
Pd       0.117184   -0.282405    0.170103
C       -1.534553   -1.493846    0.355135
C       -2.236286   -0.222053    0.577229
H       -1.378339   -2.157603    1.205821
H       -1.700383   -2.007793   -0.593061
H       -1.385905    0.653507    0.501827
H       -2.544331   -0.074171    1.618351
C       -3.304641    0.232829   -0.439452
H       -2.907919    0.032409   -1.444204
C       -3.601340    1.732427   -0.315327
H       -3.975784    1.982093    0.684950
H       -2.708753    2.341514   -0.507083
H       -4.365999    2.032136   -1.038277
C       -4.574626   -0.611061   -0.234556
H       -4.996121   -0.454591    0.765773
H       -5.337413   -0.323248   -0.965011
H       -4.376709   -1.681457   -0.356810

31
Pd-L-c_044, G=-635.238231 a.u.
C        3.074337   -1.186437   -0.478210
H        3.877897   -1.869685   -0.718012
C        3.148108    0.124453   -0.305752
H        4.118131    0.610576   -0.409738
N        2.011630    0.961466    0.016369
C        1.844652    1.986600   -1.056867
H        0.996784    2.627235   -0.804526
H        2.746179    2.607696   -1.148184
H        1.653184    1.488962   -2.009392
C        2.263320    1.638471    1.324087
H        1.412898    2.282688    1.558053
H        2.375600    0.886777    2.107612
H        3.173708    2.251533    1.277906
F        1.870692   -1.847103   -0.356726
Pd       0.193041   -0.379234    0.143932
C       -1.507255   -1.535830    0.283077
C       -2.140542   -0.253353    0.566617
H       -1.351062   -2.240480    1.100582
H       -1.680637   -1.994773   -0.691818
H       -1.209306    0.588341    0.525397
H       -2.419709   -0.119128    1.617347
C       -3.167848    0.332169   -0.421247
H       -2.793509    0.143341   -1.436449
C       -3.345315    1.843709   -0.230669
H       -3.693367    2.078651    0.782574
H       -2.409164    2.388942   -0.405257
H       -4.088628    2.231786   -0.933386
C       -4.499226   -0.419065   -0.239182
H       -4.900828   -0.274487    0.770960
H       -5.240786   -0.038945   -0.948946
H       -4.386280   -1.494892   -0.410772

31
Pd-L-c_045, G=-610.851475 a.u.
C        2.795745   -1.328153   -0.473062
H        3.579700   -2.051739   -0.725863
C        3.123217   -0.024325   -0.340475
H        4.134690    0.355458   -0.471428
O        1.596504   -1.851467   -0.328080
N        2.081005    0.938771   -0.003885
C        1.941471    1.954935   -1.070243
H        1.698105    1.454497   -2.009297
H        1.141386    2.658465   -0.814772
H        2.878285    2.520066   -1.201454
C        2.375893    1.601968    1.285687
H        2.449438    0.843571    2.067268
H        3.327959    2.154491    1.236111
H        1.574968    2.306191    1.536528
Pd       0.261208   -0.383298    0.135645
C       -1.442597   -1.468615    0.286718
C       -2.083837   -0.154045    0.589199
H       -1.377887   -2.191793    1.099996
H       -1.700078   -1.929707   -0.668601
H       -1.240453    0.677677    0.574019
H       -2.423329   -0.074872    1.629582
C       -3.150808    0.368335   -0.393519
H       -2.755753    0.221622   -1.408564
C       -3.423878    1.864930   -0.192732
H       -3.799595    2.065305    0.819189
H       -2.515155    2.462026   -0.338563
H       -4.176900    2.225115   -0.902616
C       -4.440390   -0.454871   -0.252471
H       -4.869826   -0.340406    0.751411
H       -5.193665   -0.123487   -0.976327
H       -4.255411   -1.521393   -0.419049

35
Pd-L-c_046, G=-650.507717 a.u.
C        3.018862   -0.637554   -0.429875
H        3.937019   -1.173157   -0.650096
C        2.960926    0.683087   -0.278642
H        3.864056    1.281749   -0.386341
O        1.882680   -1.419726   -0.363597
N        1.726242    1.385303    0.012113
C        1.433330    2.347133   -1.089443
H        1.319541    1.801123   -2.027818
H        0.505646    2.878089   -0.862693
H        2.245573    3.079500   -1.195163
C        2.092361   -2.827571   -0.092118
H        2.826622   -3.222580   -0.799641
H        2.434671   -2.964622    0.937368
H        1.131549   -3.315454   -0.245741
C        1.868626    2.123696    1.299919
H        0.939809    2.659371    1.509708
H        2.068147    1.414424    2.105383
H        2.693053    2.848029    1.245477
Pd       0.134695   -0.202059    0.148667
C       -1.440425   -1.513283    0.311886
C       -2.193274   -0.283294    0.577108
H       -1.253386   -2.193087    1.143703
H       -1.599265   -2.006649   -0.648514
H       -1.368827    0.641136    0.533216
H       -2.499265   -0.172782    1.623217
C       -3.276749    0.172103   -0.420289
H       -2.879874    0.011780   -1.432080
C       -3.616191    1.658603   -0.253089
H       -3.992953    1.869251    0.755320
H       -2.742217    2.297937   -0.431028
H       -4.392496    1.956333   -0.964407
C       -4.521783   -0.712762   -0.234600
H       -4.943232   -0.595885    0.771194
H       -5.295625   -0.426805   -0.954113
H       -4.293745   -1.773235   -0.386790

39
Pd-L-c_047, G=-956.570872 a.u.
C       -2.808510   -1.029454    0.364371
H       -3.612531   -1.743769    0.552591
C       -3.035304    0.282866    0.308404
H       -4.052075    0.644356    0.455342
N       -1.500493   -1.658550    0.188155
P       -1.662711    1.439331   -0.007961
C       -1.185239   -2.423935    1.434632
H       -1.977080   -3.155296    1.646430
H       -0.239932   -2.951153    1.298437
H       -1.100261   -1.730710    2.272818
C       -1.597307   -2.609060   -0.963350
H       -0.647819   -3.135248   -1.070991
H       -2.396367   -3.342441   -0.789001
H       -1.811914   -2.051171   -1.876071
C       -1.737321    2.638311    1.393015
H       -0.987785    3.420609    1.236170
H       -2.724968    3.105856    1.465135
H       -1.511314    2.127441    2.332988
C       -2.221770    2.435808   -1.456928
H       -3.188644    2.912287   -1.263665
H       -1.480276    3.213912   -1.664746
H       -2.305746    1.795369   -2.339200
Pd       0.088231   -0.183752   -0.196110
C        1.775251   -1.411179   -0.408524
C        2.426732   -0.113217   -0.610159
H        1.652866   -2.062490   -1.273066
H        1.979958   -1.935210    0.525578
H        1.555384    0.763841   -0.523719
H        2.725865    0.066612   -1.648823
C        3.482909    0.364080    0.407991
H        3.097443    0.134769    1.411205
C        3.728609    1.875031    0.309586
H        4.092921    2.153182   -0.687114
H        2.815626    2.449197    0.510973
H        4.484082    2.189158    1.036412
C        4.782484   -0.429281    0.189269
H        5.195407   -0.241658   -0.809469
H        5.537122   -0.126938    0.922601
H        4.622314   -1.507826    0.292749

31
Pd-L-c_048, G=-933.852855 a.u.
C        3.103946   -0.954623   -0.383194
H        4.032632   -1.488080   -0.582005
C        3.145245    0.380534   -0.280084
H        4.075220    0.941323   -0.388956
N        1.958489    1.181255   -0.015036
C        1.739795    2.130848   -1.131385
H        0.851365    2.737960   -0.930392
H        2.604119    2.802665   -1.256696
H        1.590493    1.567108   -2.054175
C        2.134369    1.925927    1.254219
H        1.244770    2.532294    1.452383
H        2.273532    1.212725    2.068808
H        3.010904    2.591826    1.205906
S        1.678683   -1.968987   -0.228649
Pd       0.195391   -0.232490    0.159598
C       -1.492625   -1.339899    0.344582
C       -2.255101   -0.058809    0.587023
H       -1.436033   -2.031328    1.186216
H       -1.730730   -1.857338   -0.587425
H       -1.519064    0.824996    0.524482
H       -2.614619    0.012439    1.622085
C       -3.383302    0.278309   -0.411192
H       -2.971938    0.144579   -1.422180
C       -3.844430    1.734970   -0.267758
H       -4.245405    1.924354    0.736620
H       -3.017881    2.436554   -0.436643
H       -4.634868    1.971216   -0.989344
C       -4.560269   -0.693332   -0.237727
H       -5.005732   -0.592504    0.760738
H       -5.345983   -0.490334   -0.974660
H       -4.242875   -1.734454   -0.359551

35
Pd-L-c_049, G=-973.508538 a.u.
C        3.132394   -0.227997   -0.454133
H        4.146138   -0.568652   -0.646126
C        2.871048    1.051151   -0.188221
H        3.687849    1.775015   -0.151714
N        1.547922    1.586240    0.057716
C        1.202821    2.546235   -1.033686
H        0.213865    2.965514   -0.834315
H        1.933018    3.365668   -1.083917
H        1.186661    2.019479   -1.989554
C        1.556647    2.299242    1.368542
H        0.566610    2.724701    1.547058
H        1.794867    1.592271    2.165690
H        2.297689    3.110780    1.371129
S        1.848282   -1.455298   -0.646614
C        2.313680   -2.670814    0.654272
H        2.331416   -2.203394    1.638921
H        1.564200   -3.464474    0.620842
H        3.291995   -3.087607    0.402885
Pd       0.050181   -0.122297    0.090393
C       -1.477509   -1.480553    0.182893
C       -2.310906   -0.311217    0.568924
H       -1.276007   -2.229208    0.949706
H       -1.657268   -1.910389   -0.803746
H       -1.603370    0.643550    0.590251
H       -2.620814   -0.346444    1.619892
C       -3.467503    0.097264   -0.370444
H       -3.075939    0.081128   -1.397398
C       -3.968748    1.513080   -0.059092
H       -4.347768    1.582862    0.967980
H       -3.174997    2.261418   -0.179755
H       -4.786660    1.788678   -0.732008
C       -4.601468   -0.935165   -0.262859
H       -5.015955   -0.960413    0.752454
H       -5.415620   -0.676168   -0.947402
H       -4.258952   -1.944913   -0.514290

27
Pd-L-c_050, G=-857.376234 a.u.
C        2.752834   -1.650945   -0.404045
H        3.424787   -2.494054   -0.614250
C        3.319761   -0.313112   -0.319443
H        4.389828   -0.189362   -0.462863
O        1.544723   -1.910233   -0.253311
P        2.226089    0.925107   -0.002333
C        3.104926    2.531480    0.072952
H        4.177579    2.417476   -0.100934
H        2.677561    3.206845   -0.677440
H        2.935176    2.983623    1.057198
Pd       0.142460   -0.292992    0.170846
C       -1.587419   -1.420263    0.319366
C       -2.208025   -0.117685    0.567739
H       -1.439780   -2.109074    1.150896
H       -1.743466   -1.897879   -0.648767
H       -1.298610    0.713518    0.529522
H       -2.512552    0.024921    1.610766
C       -3.227543    0.436594   -0.449665
H       -2.828861    0.239262   -1.454163
C       -3.426140    1.948473   -0.284341
H       -3.800662    2.192678    0.717240
H       -2.492571    2.502273   -0.444349
H       -4.157536    2.318097   -1.009298
C       -4.552946   -0.327726   -0.286842
H       -4.977708   -0.174470    0.712580
H       -5.284169    0.032741   -1.017278
H       -4.423999   -1.404587   -0.440636

23
Pd-L-c_051, G=-874.314323 a.u.
C        3.166314   -0.993044   -0.417300
H        4.009812   -1.658005   -0.645319
C        3.433727    0.463927   -0.263302
H        4.461433    0.806173   -0.382784
O        2.039124   -1.469680   -0.298112
S        2.237014    1.522398    0.072434
Pd       0.359805   -0.144286    0.163957
C       -1.229567   -1.453177    0.270380
C       -1.988067   -0.235415    0.556863
H       -1.011163   -2.148655    1.081097
H       -1.336449   -1.915376   -0.712264
H       -1.165651    0.688179    0.542152
H       -2.299154   -0.152652    1.604285
C       -3.059549    0.244868   -0.444387
H       -2.647837    0.113844   -1.454349
C       -3.403929    1.725063   -0.237150
H       -3.795242    1.904710    0.771533
H       -2.530345    2.372044   -0.385268
H       -4.171847    2.039680   -0.950007
C       -4.301931   -0.651523   -0.297500
H       -4.734537   -0.567301    0.706638
H       -5.068489   -0.344673   -1.015983
H       -4.068767   -1.705967   -0.481405

23
Pd-L-c_052, G=-936.549335 a.u.
C        3.474322    0.215709   -0.336878
H        4.488714    0.554538   -0.475986
C        3.019077   -1.050352   -0.418129
H        3.769972   -1.815209   -0.652747
O        1.804813   -1.516627   -0.258892
Cl       2.328153    1.532084    0.041144
Pd       0.366622   -0.137912    0.177888
C       -1.209581   -1.378202    0.297368
C       -2.000196   -0.142497    0.579058
H       -1.066014   -2.085546    1.114160
H       -1.376954   -1.865433   -0.664544
H       -1.252425    0.768196    0.588095
H       -2.373324   -0.107650    1.609978
C       -3.088455    0.256534   -0.438117
H       -2.647178    0.159475   -1.439816
C       -3.533814    1.711962   -0.244294
H       -3.960050    1.864914    0.755646
H       -2.694985    2.408409   -0.363837
H       -4.301173    1.985620   -0.976694
C       -4.278999   -0.709368   -0.335602
H       -4.748314   -0.649391    0.654899
H       -5.042718   -0.461187   -1.081085
H       -3.971402   -1.747891   -0.499668

23
Pd-L-c_053, G=-576.174443 a.u.
C        3.418265    0.724280   -0.263320
H        4.316524    1.314406   -0.349592
C        3.231115   -0.594386   -0.412752
H        4.105873   -1.203070   -0.663137
O        2.096051   -1.263528   -0.292421
F        2.293781    1.513123    0.059819
Pd       0.553259   -0.029952    0.168557
C       -0.960370   -1.325938    0.267199
C       -1.820182   -0.137409    0.579544
H       -0.791472   -2.047450    1.067194
H       -1.116804   -1.803163   -0.702119
H       -1.129788    0.806208    0.602814
H       -2.192821   -0.151203    1.611226
C       -2.937721    0.212127   -0.424088
H       -2.496723    0.166700   -1.429685
C       -3.474548    1.631134   -0.194855
H       -3.904712    1.733102    0.809897
H       -2.682544    2.382554   -0.300423
H       -4.261483    1.872359   -0.917916
C       -4.063436   -0.830118   -0.339860
H       -4.530764   -0.822575    0.653383
H       -4.845196   -0.615076   -1.076926
H       -3.691165   -1.843007   -0.528571

27
Pd-L-c_054, G=-591.430397 a.u.
C       -3.025977   -1.026988    0.360739
H       -3.862173   -1.700619    0.573851
C       -3.295049    0.256619    0.059369
H       -4.280583    0.698113   -0.033670
O       -1.829605   -1.590997    0.413590
O       -2.214461    1.092277   -0.318080
C       -2.220778    2.360401    0.341363
H       -3.152069    2.893711    0.111021
H       -2.130979    2.240415    1.427758
H       -1.374227    2.930803   -0.048855
Pd      -0.403535   -0.275420   -0.181057
C        1.228920   -1.436971   -0.118262
C        1.976427   -0.216561   -0.563934
H        1.146309   -2.258547   -0.830632
H        1.421797   -1.782998    0.899080
H        1.200422    0.653195   -0.693562
H        2.359262   -0.308929   -1.587949
C        3.046870    0.350544    0.390186
H        2.604388    0.375969    1.395944
C        3.448277    1.779864    0.002116
H        3.875742    1.809218   -1.008563
H        2.586844    2.458842    0.022602
H        4.201709    2.176252    0.691892
C        4.268709   -0.580348    0.421898
H        4.741776   -0.639074   -0.566984
H        5.019950   -0.210049    1.128661
H        3.992603   -1.596603    0.723125

31
Pd-L-c_055, G=-897.497196 a.u.
C        2.488732   -1.798054   -0.498473
H        3.087538   -2.685354   -0.748779
C        3.113004   -0.582920   -0.407162
H        4.182603   -0.497516   -0.578949
O        1.225736   -2.066544   -0.322575
C        2.302235    2.099477   -1.295089
H        1.950753    1.714059   -2.256332
H        1.724899    2.996453   -1.044809
H        3.358868    2.375520   -1.390985
C        2.781676    1.635481    1.493580
H        2.742140    0.948083    2.343276
H        3.825095    1.924937    1.322262
H        2.202798    2.532184    1.741249
P        2.066589    0.796307    0.002848
Pd       0.017123   -0.450088    0.153020
C       -1.782329   -1.471916    0.293921
C       -2.297818   -0.120795    0.591607
H       -1.733728   -2.195921    1.105707
H       -2.035084   -1.907651   -0.672857
H       -1.363562    0.658040    0.582645
H       -2.617325    0.002232    1.633577
C       -3.296562    0.515457   -0.395399
H       -2.913760    0.328219   -1.408259
C       -3.411586    2.032208   -0.193914
H       -3.770187    2.269857    0.816165
H       -2.444547    2.530098   -0.334372
H       -4.119362    2.468664   -0.907430
C       -4.666321   -0.168019   -0.260669
H       -5.084313   -0.013104    0.742580
H       -5.377921    0.244775   -0.984870
H       -4.593459   -1.247311   -0.431274

27
Pd-L-c_056, G=-914.436005 a.u.
C       -3.323267   -0.096596    0.066869
H       -4.384245    0.120002    0.024713
C       -2.844498   -1.315203    0.441992
H       -3.572410   -2.076737    0.753159
O       -1.606972   -1.725665    0.477486
S       -2.199620    1.133300   -0.528235
C       -2.080852    2.323724    0.877270
H       -1.772397    1.807219    1.787841
H       -1.344382    3.086527    0.606996
H       -3.053945    2.798544    1.026832
Pd      -0.230725   -0.366132   -0.204967
C        1.446244   -1.500898    0.003332
C        2.135399   -0.297400   -0.534180
H        1.384399   -2.380352   -0.637001
H        1.613592   -1.743129    1.053764
H        1.308817    0.533675   -0.754619
H        2.530174   -0.448309   -1.546283
C        3.153095    0.419854    0.375503
H        2.695331    0.503411    1.371130
C        3.469823    1.832718   -0.132353
H        3.909811    1.801238   -1.137531
H        2.567602    2.454706   -0.179510
H        4.186899    2.333742    0.527363
C        4.429923   -0.426070    0.498327
H        4.918055   -0.542190   -0.478023
H        5.147687    0.052379    1.174273
H        4.212837   -1.426898    0.886698

27
Pd-L-c_057, G=-976.192581 a.u.
C        3.385541   -0.525879   -0.381220
H        4.347790   -0.974114   -0.583258
C        3.172472    0.782607   -0.268265
H        3.997350    1.481702   -0.374423
O        1.942448    1.328308   -0.034657
C        1.924484    2.762524    0.194907
H        2.375188    3.275358   -0.658776
H        0.876281    3.041437    0.285594
H        2.460057    2.995154    1.118876
Cl       2.085802   -1.709233   -0.217683
Pd       0.191919   -0.164314    0.180565
C       -1.407798   -1.405620    0.377521
C       -2.172797   -0.159294    0.566868
H       -1.230522   -2.045589    1.242763
H       -1.539325   -1.946153   -0.561704
H       -1.371930    0.738604    0.478898
H       -2.500069   -0.013125    1.602448
C       -3.255658    0.211586   -0.470232
H       -2.836714    0.014446   -1.466507
C       -3.635620    1.694561   -0.378531
H       -4.032786    1.942855    0.613229
H       -2.776625    2.348067   -0.576475
H       -4.409063    1.935989   -1.113751
C       -4.477525   -0.698933   -0.259081
H       -4.917742   -0.546648    0.733747
H       -5.247486   -0.469224   -1.002352
H       -4.219508   -1.759108   -0.358228

27
Pd-L-c_058, G=-615.817432 a.u.
C       -3.278842   -0.983596    0.389634
H       -4.100991   -1.653282    0.592209
C       -3.324271    0.325849    0.178637
H       -4.262945    0.869348    0.205493
O       -2.191658    1.041244   -0.122072
C       -2.304705    2.480863    0.010286
H       -2.420787    2.751240    1.063339
H       -1.381607    2.896024   -0.391053
H       -3.156566    2.833991   -0.577373
F       -2.058572   -1.638525    0.340658
Pd      -0.302250   -0.271153   -0.168456
C        1.337789   -1.474745   -0.234967
C        2.047973   -0.232116   -0.551018
H        1.166716   -2.202250   -1.029998
H        1.471583   -1.908207    0.758242
H        1.179670    0.638915   -0.553803
H        2.359459   -0.162402   -1.599123
C        3.095400    0.316280    0.439785
H        2.689505    0.187849    1.452308
C        3.373181    1.805696    0.201679
H        3.754078    1.982498   -0.811468
H        2.471382    2.415409    0.339464
H        4.127224    2.169060    0.906099
C        4.376977   -0.526265    0.309934
H        4.806082   -0.442789   -0.695740
H        5.128511   -0.171128    1.022035
H        4.191588   -1.586275    0.515192

35
Pd-L-c_059, G=-937.152257 a.u.
C       -2.848703    1.247999   -0.434833
H       -3.603786    2.002206   -0.643129
C       -3.109780   -0.058984   -0.340602
H       -4.135409   -0.387023   -0.491785
O       -1.574825    1.761472   -0.302057
C       -1.861559   -2.484159   -1.342731
H       -1.615285   -2.005123   -2.294214
H       -1.132465   -3.278399   -1.153357
H       -2.859473   -2.929711   -1.411936
C       -1.486256    3.202507   -0.170164
H       -2.055654    3.676985   -0.974002
H       -1.866541    3.510954    0.807548
H       -0.432383    3.455602   -0.265882
C       -2.358989   -2.178123    1.500854
H       -1.637990   -2.967791    1.735072
H       -2.427932   -1.504799    2.359538
H       -3.338204   -2.634415    1.321809
P       -1.781567   -1.243930    0.019585
Pd       0.058912    0.292194    0.175195
C        1.794397    1.490451    0.351813
C        2.391123    0.192702    0.583382
H        1.644971    2.160131    1.197869
H        1.969156    1.976401   -0.608454
H        1.420024   -0.669951    0.525869
H        2.660955    0.000755    1.627192
C        3.388335   -0.395737   -0.430301
H        3.014565   -0.158974   -1.435577
C        3.517906   -1.918385   -0.295887
H        3.864504   -2.200320    0.705949
H        2.563455   -2.425661   -0.482717
H        4.244514   -2.304225   -1.017255
C        4.747467    0.301118   -0.234291
H        5.150217    0.108244    0.767396
H        5.470693   -0.080346   -0.962184
H        4.670589    1.385397   -0.367507

27
Pd-L-c_060, G=-914.436117 a.u.
C       -3.282201   -0.688357    0.243126
H       -4.242888   -1.182145    0.370523
C       -3.279648    0.630580    0.029643
H       -4.169792    1.250907   -0.028389
O       -2.086658    1.312841   -0.237928
C       -2.027386    2.627150    0.323780
H       -2.028881    2.585693    1.419089
H       -1.102910    3.083918   -0.034185
H       -2.882489    3.220785   -0.023209
S       -1.872049   -1.743558    0.314129
Pd      -0.304580   -0.117737   -0.198468
C        1.328069   -1.288393   -0.240040
C        2.177827   -0.081767   -0.578325
H        1.248213   -2.051539   -1.015291
H        1.513235   -1.730441    0.741564
H        1.504565    0.842635   -0.607421
H        2.558033   -0.132921   -1.606974
C        3.312708    0.259243    0.411397
H        2.876493    0.250198    1.420794
C        3.884032    1.658606    0.146025
H        4.313432    1.724341   -0.862199
H        3.110232    2.431660    0.231979
H        4.678784    1.901329    0.860603
C        4.415689   -0.808255    0.353031
H        4.882108   -0.833802   -0.640545
H        5.203313   -0.595382    1.084989
H        4.020756   -1.807973    0.563713

31
Pd-L-c_061, G=-954.093600 a.u.
C       -3.262291   -0.224715    0.057026
H       -4.277119   -0.605142    0.097964
C       -3.023557    1.082652    0.198768
H       -3.826704    1.796434    0.364588
O       -1.766106    1.613571    0.163879
C       -1.682211    3.061028    0.134484
H       -2.245914    3.479039    0.972856
H       -0.626549    3.305635    0.239977
H       -2.065869    3.435876   -0.818095
S       -1.987470   -1.411984   -0.320225
C       -1.963455   -2.433789    1.213530
H       -2.930351   -2.934337    1.303838
H       -1.179449   -3.182832    1.081256
H       -1.763085   -1.817261    2.089796
Pd      -0.118279    0.045025   -0.255549
C        1.417822   -1.222413   -0.628097
C        2.284039   -0.009571   -0.588256
H        1.264172   -1.705981   -1.593050
H        1.523796   -1.929167    0.197380
H        1.593094    0.911255   -0.343526
H        2.654174    0.265832   -1.582506
C        3.391933    0.046628    0.488860
H        2.938680   -0.265331    1.440469
C        3.939110    1.470381    0.650129
H        4.379396    1.834554   -0.286208
H        3.155378    2.175441    0.954744
H        4.721642    1.496517    1.414750
C        4.507939   -0.946772    0.127026
H        4.980542   -0.678422   -0.825695
H        5.285838   -0.938405    0.897214
H        4.131551   -1.972255    0.041234

27
Pd-L-c_062, G=-1180.357384 a.u.
C        3.058316   -1.281609   -0.335250
H        3.897715   -1.957025   -0.506007
C        3.338460    0.117169   -0.258701
H        4.370939    0.441220   -0.368449
S        1.570572   -2.023064   -0.192298
P        2.051770    1.189133   -0.007609
C        2.701334    2.901614    0.053775
H        3.784103    2.934319   -0.089953
H        2.207551    3.499456   -0.721567
H        2.444242    3.345738    1.023004
Pd       0.082937   -0.172070    0.174066
C       -1.619814   -1.337761    0.363319
C       -2.312763   -0.044408    0.573503
H       -1.491771   -2.003588    1.216493
H       -1.789557   -1.855999   -0.581579
H       -1.505203    0.825535    0.502105
H       -2.642037    0.084249    1.611360
C       -3.393885    0.370199   -0.452524
H       -2.980118    0.188022   -1.454339
C       -3.739378    1.859157   -0.326635
H       -4.134215    2.091874    0.669919
H       -2.864314    2.497029   -0.503844
H       -4.504512    2.137572   -1.057810
C       -4.637606   -0.514168   -0.266237
H       -5.075348   -0.374003    0.729636
H       -5.401447   -0.250499   -1.004728
H       -4.404826   -1.577798   -0.387860

31
Pd-L-c_063, G=-1282.253770 a.u.
C        3.097246   -1.294771   -0.430908
H        3.906782   -1.986866   -0.632839
C        3.198748    0.024802   -0.315567
H        4.196741    0.446773   -0.437124
P        1.791214    1.143832    0.028544
C        1.884047    2.379832   -1.337375
H        1.132062    3.156472   -1.165420
H        2.872175    2.849057   -1.383374
H        1.669000    1.895167   -2.293639
C        2.345411    2.083048    1.516021
H        1.602348    2.852854    1.747370
H        2.423952    1.409290    2.373628
H        3.313139    2.565577    1.344732
Cl       1.562579   -2.181190   -0.267328
Pd      -0.087638   -0.357001    0.184939
C       -1.853539   -1.497003    0.369789
C       -2.431965   -0.180037    0.582529
H       -1.717568   -2.160590    1.222793
H       -2.029680   -1.994531   -0.584110
H       -1.479182    0.646194    0.514398
H       -2.714198    0.014309    1.623154
C       -3.432257    0.389447   -0.443435
H       -3.052039    0.143414   -1.444188
C       -3.567062    1.912760   -0.325462
H       -3.920211    2.204068    0.671341
H       -2.613183    2.421559   -0.512184
H       -4.290630    2.289061   -1.054848
C       -4.788443   -0.311302   -0.246141
H       -5.196479   -0.109858    0.751698
H       -5.510348    0.058841   -0.981114
H       -4.706503   -1.396662   -0.367772

31
Pd-L-c_064, G=-1220.495621 a.u.
C        2.883606   -1.493698   -0.419034
H        3.653919   -2.239313   -0.623021
C        3.230310   -0.189533   -0.338842
H        4.267304    0.114138   -0.476410
P        1.950326    1.031614   -0.001028
C        2.103056    2.287773   -1.355815
H        1.421049    3.124362   -1.169374
H        3.125846    2.674806   -1.429321
H        1.830552    1.822893   -2.307559
C        2.560340    1.987694    1.465283
H        1.880752    2.819826    1.678541
H        2.585591    1.327911    2.337205
H        3.566210    2.387321    1.292591
S        1.289757   -2.201379   -0.232462
Pd      -0.026441   -0.305177    0.181264
C       -1.797800   -1.364970    0.355769
C       -2.423771   -0.027515    0.596249
H       -1.763227   -2.055335    1.197563
H       -2.048364   -1.855884   -0.585402
H       -1.590904    0.798024    0.554499
H       -2.778360    0.085329    1.628928
C       -3.487337    0.446705   -0.417031
H       -3.078748    0.267901   -1.421869
C       -3.775081    1.947085   -0.273353
H       -4.166475    2.179356    0.725787
H       -2.869002    2.546044   -0.427116
H       -4.521294    2.275975   -1.005503
C       -4.772732   -0.380488   -0.263992
H       -5.216228   -0.232877    0.729482
H       -5.519060   -0.081825   -1.009207
H       -4.577839   -1.450969   -0.388549

35
Pd-L-c_065, G=-1260.150891 a.u.
C        3.050957   -0.867445   -0.483824
H        3.933863   -1.476204   -0.669607
C        3.115888    0.449800   -0.268508
H        4.094228    0.931002   -0.278438
P        1.624176    1.459271    0.059308
C        1.646959    2.741486   -1.268003
H        0.835026    3.453889   -1.090055
H        2.597185    3.285295   -1.281148
H        1.487149    2.270854   -2.241934
C        2.067890    2.402204    1.582166
H        1.265208    3.110586    1.810602
H        2.174183    1.716991    2.427709
H        3.001741    2.958208    1.448138
S        1.509180   -1.777300   -0.634181
C        1.759704   -3.091086    0.627003
H        0.880369   -3.736938    0.583918
H        2.645359   -3.670043    0.353650
H        1.869416   -2.661482    1.623094
Pd      -0.118692   -0.206528    0.103947
C       -1.783999   -1.470975    0.212931
C       -2.471434   -0.217943    0.571888
H       -1.632251   -2.213510    0.995456
H       -1.986015   -1.892903   -0.771686
H       -1.648606    0.675976    0.581905
H       -2.771700   -0.184863    1.625566
C       -3.564098    0.320801   -0.377555
H       -3.178182    0.232641   -1.402740
C       -3.879596    1.795297   -0.096611
H       -4.246817    1.933922    0.927800
H       -2.996686    2.432767   -0.230925
H       -4.655992    2.158147   -0.777231
C       -4.821514   -0.555165   -0.249951
H       -5.232759   -0.508483    0.765905
H       -5.597278   -0.204989   -0.938538
H       -4.611659   -1.604702   -0.482942

23
Pd-L-c_066, G=-1259.532363 a.u.
C        3.200080    0.994200   -0.232001
H        4.071189    1.642999   -0.330116
C        3.451424   -0.309280   -0.396114
H        4.397563   -0.785636   -0.610369
S        1.700794    1.813763    0.113710
Cl       2.133725   -1.517559   -0.267098
Pd       0.216508   -0.096342    0.202276
C       -1.350350   -1.474532    0.341896
C       -2.113738   -0.241591    0.570180
H       -1.182409   -2.140996    1.186840
H       -1.485216   -1.983002   -0.613085
H       -1.324043    0.704759    0.556516
H       -2.471700   -0.133069    1.600465
C       -3.171217    0.180516   -0.468898
H       -2.732015    0.017461   -1.462492
C       -3.539299    1.664171   -0.338157
H       -3.956417    1.881529    0.653642
H       -2.665767    2.309358   -0.487556
H       -4.292756    1.942828   -1.082759
C       -4.411522   -0.717026   -0.329317
H       -4.876204   -0.593737    0.657384
H       -5.160962   -0.455463   -1.084602
H       -4.158923   -1.775771   -0.452805

27
Pd-L-c_067, G=-1237.425405 a.u.
C       -3.329229   -0.094804    0.108186
C       -3.077035    1.222664    0.260564
S       -2.031521   -1.240535   -0.311359
S       -1.547788    2.048377    0.173403
C       -1.913910   -2.249668    1.225446
H       -2.857052   -2.785955    1.360151
H       -1.101509   -2.967950    1.090670
H       -1.716859   -1.606873    2.084016
H       -4.328628   -0.519194    0.137097
H       -3.934936    1.866567    0.458930
Pd      -0.134844    0.129776   -0.292527
C        1.366715   -1.260918   -0.650933
C        2.241559   -0.057571   -0.613120
H        1.236480   -1.752209   -1.614745
H        1.473645   -1.963795    0.177619
H        1.567961    0.903417   -0.418371
H        2.656160    0.194460   -1.596802
C        3.313891    0.018149    0.494364
H        2.828584   -0.278211    1.435064
C        3.856549    1.443800    0.659486
H        4.330171    1.794712   -0.266594
H        3.058650    2.149552    0.919040
H        4.610880    1.484453    1.453104
C        4.446206   -0.976874    0.196758
H        4.956362   -0.719666   -0.740587
H        5.194622   -0.962149    0.997219
H        4.068775   -2.001009    0.103211

27
Pd-L-c_068, G=-1299.183710 a.u.
C       -3.290860    0.459992    0.083448
H       -4.232158    1.003029    0.133765
C       -3.300419   -0.834575    0.386537
H       -4.183381   -1.392225    0.675646
S       -1.900224    1.384647   -0.528373
C       -1.818382    2.750379    0.702367
H       -1.006350    3.404446    0.377048
H       -2.758433    3.305901    0.678050
H       -1.619046    2.364161    1.702305
Cl      -1.868687   -1.870154    0.364945
Pd      -0.060091   -0.270299   -0.232394
C        1.598765   -1.510996   -0.163664
C        2.311020   -0.286166   -0.533780
H        1.455735   -2.284890   -0.917801
H        1.703748   -1.879429    0.857703
H        1.458463    0.596081   -0.614045
H        2.652996   -0.282645   -1.574736
C        3.337862    0.314531    0.450296
H        2.900336    0.257566    1.456377
C        3.641697    1.782001    0.124062
H        4.056713    1.887014   -0.885683
H        2.743605    2.408832    0.190402
H        4.377546    2.183940    0.826936
C        4.613066   -0.546053    0.417315
H        5.072560   -0.534746   -0.578348
H        5.347742   -0.151604    1.126428
H        4.408857   -1.588073    0.686514

29
Pd-L-c_069, G=-1114.538767 a.u.
C       -2.519946   -0.731276    0.110474
C       -2.660632    0.649219    0.039875
C       -3.929509    1.216859    0.133901
C       -5.035607    0.381015    0.297709
C       -4.876048   -1.005020    0.366694
C       -3.604814   -1.575200    0.272532
H       -4.044656    2.294111    0.079129
H       -6.024763    0.820628    0.371072
H       -5.739660   -1.649205    0.493903
H       -3.447053   -2.647320    0.322285
F       -1.262390   -1.301554    0.017464
Cl      -1.250440    1.697559   -0.168245
Pd       0.655155   -0.068199   -0.263237
C        2.170052   -1.441287   -0.342079
C        3.018696   -0.259892   -0.500978
H        1.971929   -2.073762   -1.208651
H        2.181300   -1.964197    0.616273
H        2.243407    0.696376   -0.478187
H        3.405042   -0.134773   -1.518703
C        4.041800    0.095621    0.598129
H        3.554523   -0.072995    1.567921
C        4.477356    1.563578    0.509657
H        4.944059    1.782378   -0.458378
H        3.631471    2.248893    0.644772
H        5.211637    1.788514    1.288741
C        5.241364   -0.860822    0.473025
H        5.745830   -0.740281   -0.493112
H        5.972067   -0.642959    1.258259
H        4.940430   -1.909545    0.572940

31
Pd-L-c_070, G=-1091.233994 a.u.
C       -4.863857   -0.984166    0.339601
C       -5.437775    0.307476    0.277569
C       -4.779293    1.507653    0.114703
C       -3.542655   -1.374870    0.256804
C       -3.390663    1.718264   -0.026246
C       -2.340412   -0.620500    0.084398
C       -2.365212    0.803679   -0.037172
H       -5.570932   -1.799085    0.473165
H       -6.519543    0.352270    0.369191
H       -5.388559    2.406551    0.090046
H       -3.370553   -2.445483    0.334859
H       -3.063969    2.748355   -0.144797
F       -1.143226    1.391219   -0.196314
S       -0.887235   -1.536794    0.035615
Pd       0.847578    0.002565   -0.260355
C        2.453460   -1.215514   -0.312551
C        3.279534    0.017123   -0.502407
H        2.354176   -1.898035   -1.156993
H        2.539898   -1.727914    0.647239
H        2.560115    0.932723   -0.494806
H        3.694106    0.076094   -1.515655
C        4.336066    0.332293    0.581718
H        3.844123    0.222869    1.558601
C        4.848994    1.771990    0.450820
H        5.327173    1.935327   -0.522855
H        4.038506    2.503576    0.558257
H        5.593270    1.986268    1.224215
C        5.485500   -0.684284    0.494452
H        5.998401   -0.616291   -0.472837
H        6.225525   -0.488076    1.277013
H        5.132358   -1.714264    0.618516

29
Pd-L-c_071, G=-1052.769745 a.u.
C       -2.478557   -0.691706    0.130171
C       -2.464522    0.698095    0.008009
C       -3.733496    1.309019    0.108437
C       -4.892434    0.564263    0.313008
C       -4.839223   -0.828888    0.427291
C       -3.603314   -1.470849    0.333568
H       -3.786700    2.390186    0.021011
H       -5.847919    1.077033    0.383941
H       -5.741937   -1.410391    0.586628
H       -3.503309   -2.548630    0.414735
F       -1.260278   -1.382069    0.042160
S       -1.003049    1.661501   -0.252398
Pd       0.580036   -0.147370   -0.278677
C        2.159270   -1.539893   -0.327471
C        2.906188   -0.307680   -0.494818
H        2.018512   -2.191714   -1.188377
H        2.209612   -2.048622    0.635227
H        2.051655    0.659172   -0.530821
H        3.306233   -0.153696   -1.502738
C        3.864627    0.163273    0.612517
H        3.373716   -0.036373    1.574290
C        4.161768    1.665685    0.519195
H        4.625924    1.917489   -0.443076
H        3.248665    2.262925    0.622788
H        4.853932    1.971109    1.311061
C        5.157750   -0.667064    0.540797
H        5.673879   -0.509232   -0.414788
H        5.844432   -0.372514    1.342057
H        4.954585   -1.738635    0.641924

33
Pd-L-c_072, G=-1092.431963 a.u.
C       -2.378758   -0.922409   -0.063170
C       -2.481613    0.411506    0.327053
C       -3.701407    0.833708    0.875237
C       -4.766598   -0.058724    0.995697
C       -4.623491   -1.386097    0.583462
C       -3.413216   -1.833886    0.048262
H       -3.804482    1.861499    1.209907
H       -5.705493    0.281301    1.420200
H       -5.450395   -2.081846    0.683103
H       -3.269157   -2.859667   -0.273624
F       -1.181751   -1.385378   -0.589729
S       -1.108968    1.562550    0.182941
C       -1.487871    2.397875   -1.416558
H       -2.433791    2.933668   -1.317461
H       -0.680140    3.112857   -1.591035
H       -1.537790    1.678512   -2.234997
Pd       0.694969   -0.074749   -0.345293
C        2.270325   -1.368058   -0.735168
C        3.066272   -0.188543   -0.435954
H        2.162287   -1.689879   -1.771200
H        2.220070   -2.166266    0.007041
H        2.228026    0.723820   -0.193467
H        3.526629    0.271648   -1.317236
C        3.961295   -0.158783    0.817800
H        3.404801   -0.643735    1.631010
C        4.305640    1.275466    1.238909
H        4.839081    1.806596    0.441118
H        3.407736    1.851820    1.493599
H        4.953597    1.267077    2.120373
C        5.229341   -0.982280    0.527197
H        5.807093   -0.543543   -0.295189
H        5.872313   -0.998419    1.412906
H        4.990777   -2.018036    0.262340

35
Pd-L-c_073, G=-1148.006775 a.u.
C        5.295761    0.374021    0.170160
C        4.860513   -0.916677    0.249796
C        3.537865   -1.405760    0.019352
C        4.510968    1.518106   -0.171271
C        2.369750   -0.723692   -0.147610
C        3.158795    1.653940   -0.293997
C        2.065555    0.707793   -0.089401
H        6.355227    0.553619    0.330747
H        5.597761   -1.683604    0.469763
H        3.455301   -2.489067   -0.007438
H        5.081337    2.426811   -0.350101
H        2.826065    2.646086   -0.577848
N        0.827672    1.111322    0.068435
C        0.543339    2.547644    0.150593
H        0.649967    3.034093   -0.828605
H       -0.486620    2.682988    0.478950
H        1.199339    3.055731    0.867655
Cl       0.964922   -1.799406   -0.436079
Pd      -0.845035   -0.274448    0.146959
C       -2.529312   -1.452899    0.286089
C       -3.187311   -0.173835    0.582623
H       -2.389506   -2.165153    1.099366
H       -2.726810   -1.911531   -0.684088
H       -2.309882    0.678667    0.549504
H       -3.483932   -0.070921    1.632423
C       -4.245931    0.370921   -0.398582
H       -3.862609    0.211374   -1.415723
C       -4.489375    1.871351   -0.193568
H       -4.846915    2.080419    0.822217
H       -3.577262    2.457725   -0.361613
H       -5.248752    2.235378   -0.892398
C       -5.543928   -0.437104   -0.229647
H       -5.953696   -0.319206    0.780929
H       -6.300829   -0.085181   -0.937999
H       -5.384109   -1.505850   -0.408768

35
Pd-L-c_074, G=-787.644596 a.u.
C       -5.289604   -0.041003    0.331283
C       -4.733354   -1.287959    0.360111
C       -3.351467   -1.621799    0.246387
C       -4.607141    1.204935    0.180503
C       -2.277526   -0.808622    0.086199
C       -3.277815    1.490684    0.030418
C       -2.106024    0.633064   -0.027367
H       -6.369272    0.022291    0.433254
H       -5.402589   -2.134489    0.482624
H       -3.104071   -2.679293    0.292687
H       -5.257326    2.076808    0.185946
H       -3.054109    2.546386   -0.062644
N       -0.885420    1.100096   -0.178934
C       -0.673023    2.544793   -0.298178
H       -1.015536    3.081372    0.596406
H        0.392932    2.734833   -0.415920
H       -1.188825    2.960549   -1.173703
F       -1.084174   -1.507129    0.015020
Pd       0.798036   -0.260773   -0.257418
C        2.426705   -1.529479   -0.339564
C        3.155982   -0.277728   -0.484233
H        2.299758   -2.169500   -1.213140
H        2.493775   -2.059319    0.612042
H        2.274748    0.623112   -0.467128
H        3.532309   -0.094976   -1.496565
C        4.124248    0.181828    0.621967
H        3.653520   -0.047983    1.587279
C        4.398714    1.689343    0.551765
H        4.843286    1.967852   -0.411584
H        3.481650    2.276081    0.687533
H        5.099846    1.986656    1.337428
C        5.424549   -0.633041    0.501078
H        5.919835   -0.447641   -0.459725
H        6.121094   -0.344637    1.294835
H        5.239359   -1.709150    0.586742

43
Pd-L-c_075, G=-822.321703 a.u.
C       -4.045213   -0.641593    1.681310
C       -2.905296   -1.195480    1.009740
C       -2.019612   -0.617211    0.147776
C       -4.701766    0.522678    1.411530
C       -1.986069    0.807646   -0.238364
C       -4.367469    1.471571    0.393985
C       -3.216350    1.584453   -0.325988
H       -4.471434   -1.280746    2.450198
H       -2.731859   -2.235951    1.258592
H       -5.602039    0.731314    1.983148
H       -5.126705    2.223709    0.190834
C       -0.698681    2.698218   -0.989226
H       -1.200748    3.375723   -0.287822
H        0.359150    2.959223   -1.027268
H       -1.120489    2.861438   -1.990643
H       -3.177787    2.405781   -1.035415
C       -0.668745   -2.717471    0.200175
H       -0.461733   -2.568805    1.260951
H       -1.512603   -3.407752    0.075521
H        0.206646   -3.158112   -0.276655
C       -1.237989   -1.648512   -1.903510
H       -1.392348   -0.697415   -2.412235
H       -0.392190   -2.164890   -2.360220
H       -2.139595   -2.267040   -1.994136
N       -0.824143    1.300616   -0.579659
N       -0.933214   -1.408353   -0.451225
Pd       0.801852   -0.100978   -0.403661
C        2.452697   -1.298842   -0.182378
C        3.173435   -0.009774   -0.247558
H        2.559548   -1.977840   -1.029541
H        2.440530   -1.807662    0.783189
H        2.341423    0.861084   -0.381206
H        3.726898    0.128150   -1.183358
C        3.976458    0.455399    0.985117
H        3.355103    0.263558    1.871022
C        4.291548    1.955445    0.923576
H        4.890492    2.198547    0.037086
H        3.377184    2.561249    0.893388
H        4.863967    2.265253    1.803545
C        5.260797   -0.382675    1.096259
H        5.907436   -0.229710    0.223402
H        5.828716   -0.089751    1.985351
H        5.042251   -1.453339    1.172200

33
Pd-L-c_076, G=-724.359658 a.u.
C       -4.699095   -0.955079    0.379069
C       -3.521895   -1.626080    0.289526
C       -2.296560   -0.885478    0.108776
C       -2.362161    0.630214    0.025106
C       -3.669110    1.262990    0.130781
C       -4.772767    0.496163    0.299136
H       -5.625120   -1.506385    0.514809
H       -3.454475   -2.706923    0.347298
H       -3.757364    2.340715    0.074987
H       -5.749154    0.963860    0.378495
O       -1.192344   -1.463207    0.020310
N       -1.210039    1.205372   -0.136171
C       -1.043847    2.645682   -0.242345
H       -0.355374    2.964105    0.548399
H       -0.556334    2.858189   -1.200495
H       -1.967976    3.222155   -0.170983
Pd       0.493386   -0.195832   -0.247440
C        2.069579   -1.487047   -0.358914
C        2.851722   -0.251031   -0.509354
H        1.927523   -2.126059   -1.230612
H        2.145931   -2.029586    0.584665
H        2.046687    0.673661   -0.478266
H        3.237950   -0.101555   -1.523745
C        3.869265    0.130739    0.585080
H        3.394459   -0.063790    1.556527
C        4.250907    1.614522    0.511144
H        4.707381    1.859437   -0.455781
H        3.379209    2.266258    0.651168
H        4.977001    1.862730    1.291286
C        5.105160   -0.775375    0.452214
H        5.602795   -0.625307   -0.513635
H        5.829371   -0.541002    1.238961
H        4.843590   -1.835501    0.538576

35
Pd-L-c_077, G=-763.264715 a.u.
C       -4.536334   -1.418820    0.354070
C       -3.172693   -1.686997    0.221896
C       -2.058949   -0.840272    0.057992
C       -5.203068   -0.201361    0.361550
C       -2.085318    0.644975   -0.015416
C       -4.609831    1.062197    0.231608
C       -3.282225    1.422431    0.071122
H       -5.161513   -2.303356    0.467430
H       -2.883406   -2.734792    0.245474
H       -6.283365   -0.226460    0.478431
H       -5.301182    1.903682    0.260982
O       -0.909100   -1.425398   -0.036159
N       -0.885819    1.196572   -0.171071
H       -3.124592    2.492917   -0.002158
C       -0.753836    2.639955   -0.260292
H       -1.303621    3.057045   -1.118625
H       -1.117290    3.149171    0.646149
H        0.300999    2.892217   -0.385216
Pd       0.712708   -0.200390   -0.269261
C        2.289572   -1.495941   -0.366449
C        3.067462   -0.240414   -0.496886
H        2.219933   -2.138849   -1.243828
H        2.402990   -2.051778    0.565754
H        2.291714    0.683181   -0.486016
H        3.501273   -0.099787   -1.494304
C        4.070052    0.116856    0.617825
H        3.571046   -0.079238    1.576857
C        4.469422    1.597745    0.573793
H        4.950269    1.848830   -0.380704
H        3.597669    2.252280    0.695017
H        5.178703    1.835580    1.374338
C        5.303186   -0.794438    0.516542
H        5.830682   -0.635761   -0.433091
H        6.008610   -0.582977    1.328180
H        5.025417   -1.852259    0.573993

39
Pd-L-c_078, G=-802.905425 a.u.
C       -4.546281   -0.929079    0.915253
C       -3.242761   -1.371829    0.543807
C       -2.169806   -0.677295    0.054729
C       -5.112806    0.300739    0.732387
C       -2.023378    0.774903   -0.142456
C       -4.495681    1.430349    0.124554
C       -3.195148    1.623691   -0.251146
H       -5.169205   -1.696628    1.366637
H       -3.088329   -2.433136    0.700349
H       -6.145930    0.425566    1.043825
H       -5.155459    2.276545   -0.054057
O       -1.009745   -1.357834   -0.276468
N       -0.807067    1.250135   -0.288650
H       -2.990853    2.591490   -0.694842
C       -0.598111    2.686535   -0.472676
H        0.468220    2.898504   -0.397401
H       -0.937780    3.020044   -1.462903
H       -1.119758    3.276603    0.291046
C       -1.001451   -2.801927   -0.350897
H       -1.830426   -3.143374   -0.975843
H       -0.052538   -3.062472   -0.814700
H       -1.061668   -3.236583    0.650764
Pd       0.819094   -0.144143   -0.334172
C        2.463640   -1.392281   -0.374546
C        3.180090   -0.117405   -0.403643
H        2.439895   -1.989307   -1.286956
H        2.506925   -1.975529    0.546687
H        2.305510    0.772452   -0.403295
H        3.630915    0.114876   -1.374664
C        4.071142    0.283231    0.787711
H        3.537726    0.001088    1.705583
C        4.339428    1.793278    0.818410
H        4.846857    2.125121   -0.095830
H        3.410909    2.368521    0.921844
H        4.982931    2.050769    1.665236
C        5.382525   -0.518369    0.714360
H        5.941693   -0.278173   -0.198160
H        6.020993   -0.273008    1.569158
H        5.200083   -1.598325    0.726655

43
Pd-L-c_079, G=-1108.975267 a.u.
C        4.428346    0.368787    1.456590
C        3.238762    0.974917    0.931842
C        2.209909    0.442350    0.205698
C        4.954501   -0.845785    1.129443
C        2.028959   -0.967134   -0.186511
C        4.423224   -1.785524    0.186826
C        3.190295   -1.831471   -0.389636
H        4.998497    0.989291    2.143187
H        3.152554    2.029345    1.183534
H        5.907758   -1.112588    1.578366
H        5.100576   -2.590297   -0.090912
C        0.583734   -2.774031   -0.850211
H        1.097483   -3.483411   -0.190214
H       -0.486092   -2.981568   -0.807652
H        0.917737   -2.952942   -1.881669
H        3.026240   -2.653055   -1.079933
C        0.737639    2.968208    0.835343
H        0.612416    2.634481    1.868897
H        1.632767    3.593257    0.752914
H       -0.131018    3.575210    0.561985
C        1.265860    2.219732   -1.931525
H        1.395785    1.409160   -2.653414
H        0.466456    2.876144   -2.288680
H        2.196901    2.791045   -1.854618
N        0.812331   -1.385136   -0.445720
P        0.788448    1.520889   -0.294134
Pd      -0.874636    0.000975   -0.340897
C       -2.576893    1.126489   -0.223458
C       -3.339208   -0.168576   -0.302130
H       -2.687823    1.803973   -1.070852
H       -2.640828    1.652578    0.731312
H       -2.584155   -1.048488   -0.347607
H       -3.859136   -0.274835   -1.261926
C       -4.267255   -0.512433    0.885883
H       -3.690068   -0.349644    1.807718
C       -4.707401   -1.981394    0.841606
H       -5.269251   -2.198441   -0.075499
H       -3.848682   -2.663416    0.882202
H       -5.357532   -2.217307    1.690368
C       -5.478684    0.432524    0.896234
H       -6.082721    0.305248   -0.010844
H       -6.122709    0.220336    1.756149
H       -5.175636    1.483714    0.954530

33
Pd-L-c_080, G=-1047.339014 a.u.
C        2.465678   -0.760557   -0.122362
C        2.342144    0.729834   -0.015253
C        3.569942    1.513516   -0.089589
C        4.769407    0.902388   -0.250861
C        4.870000   -0.533493   -0.353430
C        3.763087   -1.331975   -0.291494
H        3.522793    2.591718   -0.014823
H        5.677252    1.494915   -0.304871
H        5.850703   -0.981620   -0.482158
H        3.847433   -2.410861   -0.368849
N        1.140583    1.215093    0.136880
C        0.860153    2.636400    0.255440
H        1.729314    3.293030    0.197429
H        0.152537    2.906497   -0.537302
H        0.349646    2.799607    1.212127
S        1.122237   -1.769014   -0.048706
Pd      -0.557780   -0.177865    0.231391
C       -2.209974   -1.371142    0.340210
C       -2.974413   -0.103157    0.508077
H       -2.131201   -2.034532    1.201941
H       -2.339866   -1.906096   -0.602354
H       -2.204347    0.791741    0.468882
H       -3.366321    0.013566    1.525274
C       -4.024263    0.252104   -0.569487
H       -3.555629    0.085124   -1.549692
C       -4.447864    1.723106   -0.473086
H       -4.900539    1.942314    0.501819
H       -3.596705    2.401700   -0.612590
H       -5.189250    1.961358   -1.242161
C       -5.232174   -0.689358   -0.437731
H       -5.725047   -0.563517    0.534144
H       -5.970581   -0.469405   -1.215538
H       -4.942511   -1.741193   -0.536731

35
Pd-L-c_081, G=-1086.252121 a.u.
C       -5.330110    0.206916    0.330632
C       -4.805390   -1.067255    0.360780
C       -3.462552   -1.477348    0.250246
C       -4.592439    1.398093    0.176809
C       -2.271074   -0.775485    0.084091
C       -3.237939    1.596494    0.028378
C       -2.114661    0.691949   -0.022044
H       -6.407464    0.309010    0.433172
H       -5.517184   -1.881099    0.486284
H       -3.325326   -2.555493    0.304879
H       -5.184760    2.312022    0.174655
H       -2.965312    2.640499   -0.069295
N       -0.881482    1.153919   -0.170007
C       -0.647029    2.587947   -0.282863
H       -0.982189    3.137801    0.609516
H        0.424665    2.761104   -0.395656
H       -1.149475    3.025952   -1.158470
S       -0.842305   -1.782841   -0.001837
Pd       0.779923   -0.187451   -0.249851
C        2.459632   -1.343243   -0.337557
C        3.227786   -0.058019   -0.490199
H        2.461152   -2.010201   -1.200558
H        2.629915   -1.884359    0.595746
H        2.476685    0.826941   -0.466968
H        3.662799    0.048121   -1.492525
C        4.266321    0.273985    0.602043
H        3.779111    0.106450    1.573278
C        4.709832    1.741414    0.532313
H        5.182812    1.964827   -0.433018
H        3.859877    2.423979    0.656011
H        5.438293    1.970486    1.318517
C        5.470909   -0.673344    0.496422
H        5.990993   -0.538579   -0.461142
H        6.192870   -0.477098    1.297602
H        5.163611   -1.722229    0.566251

39
Pd-L-c_082, G=-1125.902986 a.u.
C       -5.151587    0.509768   -0.639571
C       -4.654237   -0.722233   -0.946631
C       -3.375660   -1.259610   -0.585778
C       -4.495300    1.539317    0.110922
C       -2.266952   -0.639065   -0.082502
C       -3.185195    1.656343    0.465345
C       -2.044637    0.795574    0.156389
H       -6.174027    0.722599   -0.940504
H       -5.310832   -1.410207   -1.472324
H       -3.273744   -2.328147   -0.762788
H       -5.138475    2.358690    0.424548
H       -2.933483    2.542899    1.039033
N       -0.815600    1.246145    0.175226
C       -0.561030    2.669335    0.409553
H       -0.735878    2.940374    1.459979
H        0.483706    2.881267    0.181763
H       -1.188202    3.308482   -0.223541
S       -0.849363   -1.740150    0.205718
C       -0.910058   -1.916896    2.039776
H       -0.037939   -2.509456    2.324797
H       -0.873763   -0.941176    2.525396
H       -1.823894   -2.452788    2.304822
Pd       0.829333   -0.143877   -0.161052
C        2.479858   -1.288246   -0.568700
C        3.163504    0.019123   -0.750699
H        2.307803   -1.897002   -1.456247
H        2.769790   -1.875431    0.304646
H        2.366293    0.876794   -0.542913
H        3.402077    0.225983   -1.800430
C        4.336054    0.364210    0.193877
H        4.020461    0.104885    1.214497
C        4.670214    1.860684    0.150970
H        4.967155    2.171409   -0.858394
H        3.815533    2.476759    0.457930
H        5.501707    2.089969    0.824914
C        5.558243   -0.492962   -0.172710
H        5.901411   -0.272929   -1.191161
H        6.388303   -0.283145    0.509819
H        5.336400   -1.564165   -0.114950

33
Pd-L-c_083, G=-1109.537898 a.u.
C        2.566089   -0.653359   -0.146284
C        2.234237    0.719468    0.007558
C        3.378619    1.576287   -0.051750
C        4.665297    1.087564   -0.241698
C        4.920367   -0.279883   -0.386974
C        3.838653   -1.162214   -0.336436
H        3.232589    2.644736    0.055614
H        5.490891    1.794845   -0.277093
H        5.927459   -0.655604   -0.535023
H        3.983193   -2.233284   -0.443192
N        0.958319    1.140212    0.189128
C        0.746126    2.567348    0.337664
H        1.072510    3.141249   -0.547006
H       -0.320236    2.762847    0.478070
H        1.275223    2.988599    1.210020
Cl       1.206847   -1.841492   -0.087062
Pd      -0.594033   -0.271828    0.247028
C       -2.291179   -1.454826    0.330848
C       -2.952099   -0.146640    0.503875
H       -2.257565   -2.122155    1.191999
H       -2.453485   -1.970103   -0.617186
H       -2.086815    0.705943    0.505230
H       -3.352407    0.009339    1.512558
C       -3.927096    0.337271   -0.587871
H       -3.459208    0.122546   -1.558439
C       -4.182090    1.847356   -0.495515
H       -4.623718    2.114753    0.473222
H       -3.254232    2.419616   -0.614070
H       -4.876878    2.172918   -1.277355
C       -5.240205   -0.456007   -0.493213
H       -5.737921   -0.277128    0.468621
H       -5.931674   -0.151874   -1.286970
H       -5.067136   -1.533476   -0.587357

41
Pd-L-c_084, G=-783.853340 a.u.
C       -3.526901   -1.296839   -0.197647
C       -2.308846   -0.638948   -0.059204
C       -2.218668    0.782192   -0.104389
C       -3.441810    1.482465   -0.308885
C       -4.649629    0.807475   -0.447072
C       -4.714218   -0.587154   -0.393187
H       -3.556707   -2.383424   -0.154587
H       -3.432590    2.565090   -0.357959
H       -5.558451    1.385471   -0.601125
H       -5.658817   -1.110954   -0.501879
C       -0.945500    2.839251   -0.016023
H        0.083138    3.167169    0.137284
H       -1.280830    3.232951   -0.991650
H       -1.566730    3.318174    0.760423
C       -1.091564   -2.152612    1.417279
H       -0.125299   -2.643242    1.573477
H       -1.279758   -1.460400    2.240161
H       -1.878556   -2.920356    1.410555
N       -1.011749    1.395928    0.049068
N       -1.059013   -1.392327    0.145080
C       -0.782950   -2.303180   -0.990898
H        0.185964   -2.789850   -0.839081
H       -1.553745   -3.081370   -1.086050
H       -0.752372   -1.721408   -1.914173
Pd       0.560044    0.152948    0.254890
C        2.163229    1.389642    0.367846
C        2.974712    0.133110    0.503776
H        2.127100    2.039356    1.243853
H        2.314019    1.952091   -0.556637
H        2.244397   -0.780759    0.467345
H        3.408576    0.019290    1.505441
C        4.021158   -0.159991   -0.590837
H        3.532428    0.012901   -1.560225
C        4.498084   -1.617834   -0.544024
H        4.974171   -1.846444    0.418499
H        3.664451   -2.317868   -0.681327
H        5.232974   -1.816946   -1.332199
C        5.203317    0.812983   -0.465070
H        5.722805    0.675336    0.492334
H        5.932378    0.645497   -1.266170
H        4.872288    1.855502   -0.520302

35
Pd-L-c_085, G=-763.264715 a.u.
C       -4.536339   -1.418819    0.354061
C       -3.172696   -1.686995    0.221898
C       -2.058951   -0.840271    0.058002
C       -5.203073   -0.201360    0.361532
C       -2.085321    0.644975   -0.015409
C       -4.609837    1.062198    0.231586
C       -3.282229    1.422432    0.071111
H       -5.161517   -2.303355    0.467421
H       -2.883409   -2.734791    0.245483
H       -6.283371   -0.226459    0.478404
H       -5.301188    1.903683    0.260949
O       -0.909103   -1.425398   -0.036152
N       -0.885820    1.196571   -0.171060
C       -0.753833    2.639954   -0.260283
H       -1.117296    3.149174    0.646151
H        0.301004    2.892210   -0.385194
H       -1.303605    3.057043   -1.118625
H       -3.124597    2.492917   -0.002177
Pd       0.712706   -0.200392   -0.269249
C        2.289573   -1.495938   -0.366456
C        3.067459   -0.240406   -0.496889
H        2.219932   -2.138842   -1.243839
H        2.402999   -2.051780    0.565743
H        2.291711    0.683186   -0.485999
H        3.501259   -0.099768   -1.494310
C        4.070063    0.116854    0.617813
H        3.571066   -0.079245    1.576848
C        4.469436    1.597743    0.573787
H        4.950272    1.848833   -0.380713
H        3.597685    2.252278    0.695025
H        5.178726    1.835572    1.374326
C        5.303195   -0.794441    0.516512
H        5.830680   -0.635760   -0.433125
H        6.008628   -0.582988    1.328144
H        5.025422   -1.852262    0.573959

37
Pd-L-c_086, G=-764.422882 a.u.
C        3.634230   -1.158873   -0.303408
C        2.389667   -0.584300   -0.118307
C        2.179746    0.821666   -0.002986
C        3.355328    1.612784   -0.091101
C        4.613797    1.039540   -0.277431
C        4.771840   -0.339555   -0.385409
H        3.743389   -2.234902   -0.385870
H        3.270174    2.690586   -0.011035
H        5.483386    1.690151   -0.338314
H        5.750646   -0.785828   -0.530145
C        0.744207    2.726632    0.291758
H       -0.315824    2.956224    0.432365
H        1.291555    3.154463    1.150729
H        1.084147    3.270961   -0.607530
C        1.295589   -2.769999   -0.113332
H        0.280190   -3.150417   -0.013347
H        1.712484   -3.067044   -1.082358
H        1.923317   -3.161065    0.695402
N        0.916141    1.295700    0.176456
O        1.204401   -1.349787   -0.027158
Pd      -0.561378   -0.164071    0.257994
C       -2.185712   -1.457251    0.356626
C       -2.896219   -0.179469    0.508078
H       -2.127107   -2.107423    1.230014
H       -2.328864   -1.992841   -0.583651
H       -2.054556    0.728286    0.500296
H       -3.297920   -0.012190    1.514079
C       -3.880682    0.262762   -0.591079
H       -3.408370    0.039816   -1.557460
C       -4.172721    1.767784   -0.529536
H       -4.620306    2.044221    0.433976
H       -3.259062    2.359479   -0.661047
H       -4.875860    2.059792   -1.317184
C       -5.174415   -0.560009   -0.478392
H       -5.675528   -0.373704    0.480296
H       -5.873793   -0.288633   -1.277138
H       -4.974826   -1.634537   -0.550642

41
Pd-L-c_087, G=-1070.491703 a.u.
C        3.725724    0.935601   -0.233431
C        2.427409    0.433208   -0.092727
C        2.167352   -0.977176   -0.102384
C        3.311087   -1.819050   -0.263555
C        4.586920   -1.290443   -0.401047
C        4.821086    0.090852   -0.389078
H        3.882530    2.013506   -0.220742
H        3.189093   -2.895040   -0.280569
H        5.423706   -1.975848   -0.521311
H        5.824518    0.490757   -0.497728
C        0.736014   -2.908713    0.017925
H       -0.314986   -3.164204    0.141421
H        1.078151   -3.355907   -0.931233
H        1.295967   -3.401566    0.831143
C        1.323373    2.587957    1.564136
H        0.503650    3.302432    1.696385
H        1.398254    1.972670    2.465211
H        2.260037    3.141685    1.435918
N        0.900847   -1.466393    0.035559
C        0.994152    2.691774   -1.296706
H        0.174424    3.409853   -1.185821
H        1.941345    3.240116   -1.346897
H        0.854120    2.144171   -2.232990
P        0.978460    1.490763    0.112838
Pd      -0.696410   -0.185288    0.254530
C       -2.298672   -1.499828    0.396922
C       -3.077747   -0.241469    0.514570
H       -2.223736   -2.125671    1.285661
H       -2.424927   -2.068377   -0.525553
H       -2.320159    0.687083    0.467834
H       -3.497689   -0.089738    1.516682
C       -4.109338    0.077425   -0.586697
H       -3.625012   -0.127588   -1.551758
C       -4.533210    1.551946   -0.562226
H       -5.003772    1.811126    0.395281
H       -3.674336    2.218624   -0.707071
H       -5.258583    1.764569   -1.355559
C       -5.325911   -0.850810   -0.448123
H       -5.839049   -0.683082    0.507874
H       -6.049090   -0.665787   -1.250714
H       -5.031860   -1.904871   -0.490800

35
Pd-L-c_088, G=-1086.252120 a.u.
C       -4.592535    1.398067    0.175695
C       -5.330237    0.206909    0.329461
C       -4.805490   -1.067245    0.360112
C       -3.237962    1.596482    0.027892
C       -3.462606   -1.477323    0.250155
C       -2.114644    0.691965   -0.021821
C       -2.271076   -0.775461    0.084296
H       -5.184881    2.311978    0.173008
H       -6.407641    0.308987    0.431489
H       -5.517315   -1.881081    0.485498
H       -2.965338    2.640470   -0.069989
H       -3.325371   -2.555455    0.305012
S       -0.842284   -1.782824   -0.001120
N       -0.881390    1.153958   -0.169133
C       -0.646908    2.588029   -0.281408
H       -0.983475    3.137749    0.610515
H        0.424944    2.761312   -0.392519
H       -1.148074    3.026084   -1.157733
Pd       0.779927   -0.187461   -0.249505
C        2.459573   -1.343311   -0.337762
C        3.227661   -0.058075   -0.490617
H        2.460908   -2.010325   -1.200713
H        2.630090   -1.884339    0.595551
H        2.476547    0.826885   -0.467205
H        3.662444    0.048071   -1.493040
C        4.266422    0.273963    0.601407
H        3.779403    0.106408    1.572734
C        4.709872    1.741406    0.531595
H        5.182653    1.964837   -0.433830
H        3.859918    2.423943    0.655459
H        5.438480    1.970508    1.317657
C        5.471018   -0.673323    0.495546
H        5.990901   -0.538541   -0.462125
H        6.193142   -0.477061    1.296578
H        5.163762   -1.722218    0.565433

37
Pd-L-c_089, G=-1087.430425 a.u.
C       -2.497150   -0.523895   -0.099306
C       -2.210828    0.873026    0.032064
C       -3.365545    1.708326    0.158666
C       -4.651119    1.187253    0.129136
C       -4.892508   -0.185259   -0.026665
C       -3.794817   -1.034402   -0.147120
H       -3.233209    2.778159    0.273002
H       -5.492598    1.870911    0.222633
H       -5.903781   -0.577632   -0.061500
H       -3.940851   -2.104527   -0.280057
N       -0.933508    1.318830    0.024967
C       -0.714001    2.744923    0.161846
H       -1.109346    3.149462    1.109992
H        0.360334    2.949976    0.145187
H       -1.173572    3.328949   -0.654789
S       -1.117244   -1.660214   -0.232221
C       -1.009330   -2.330436    1.483100
H       -1.904888   -2.926915    1.673582
H       -0.121731   -2.965693    1.538973
H       -0.938754   -1.513246    2.201722
Pd       0.603081   -0.087129   -0.294035
C        2.269905   -1.256366   -0.614591
C        3.000317    0.047782   -0.611525
H        2.226405   -1.789636   -1.564649
H        2.482133   -1.921389    0.226141
H        2.220057    0.914358   -0.435589
H        3.383637    0.318834   -1.603161
C        4.065198    0.271147    0.482818
H        3.623133   -0.052665    1.435906
C        4.447624    1.751974    0.606978
H        4.872341    2.129334   -0.332349
H        3.577994    2.371992    0.856395
H        5.198086    1.898373    1.391914
C        5.299908   -0.598644    0.201153
H        5.773292   -0.309893   -0.746316
H        6.046538   -0.481725    0.994964
H        5.037605   -1.660055    0.135035

37
Pd-L-c_090, G=-1149.220003 a.u.
C        2.509776   -0.790094   -0.151140
C        2.334148    0.591510   -0.032013
C        3.491520    1.382146   -0.098420
C        4.751326    0.814789   -0.274055
C        4.887086   -0.569227   -0.388702
C        3.757559   -1.382597   -0.327177
H        3.406098    2.460451   -0.011026
H        5.625432    1.456207   -0.320866
H        5.864623   -1.020058   -0.525525
H        3.840607   -2.460654   -0.414135
N        1.016491    1.212083    0.154339
C        0.714753    2.134627   -0.981705
H       -0.281480    2.558634   -0.836186
H        1.439196    2.955894   -1.040445
H        0.735638    1.573667   -1.918158
C        0.975639    1.958777    1.448332
H       -0.021795    2.384968    1.578183
H        1.183944    1.270083    2.269520
H        1.709740    2.773218    1.469552
Cl       1.115142   -1.904856   -0.083937
Pd      -0.675327   -0.299524    0.231027
C       -2.349507   -1.486216    0.336569
C       -3.048394   -0.201502    0.501610
H       -2.256803   -2.141107    1.203161
H       -2.472482   -2.011822   -0.611687
H       -2.190557    0.662177    0.465718
H       -3.418404   -0.039496    1.520265
C       -4.052864    0.246648   -0.581016
H       -3.599562    0.030747   -1.558321
C       -4.344683    1.749854   -0.493792
H       -4.775002    2.015309    0.479638
H       -3.437492    2.350000   -0.640125
H       -5.063152    2.046025   -1.264134
C       -5.339554   -0.584779   -0.441619
H       -5.818408   -0.411576    0.529786
H       -6.055556   -0.302054   -1.219916
H       -5.143222   -1.658171   -0.537216

37
Pd-L-c_091, G=-788.853551 a.u.
C        2.376203   -0.932734   -0.136964
C        2.359016    0.456586   -0.047652
C        3.596737    1.107247   -0.151089
C        4.773496    0.381970   -0.334158
C        4.739535   -1.012204   -0.417822
C        3.522574   -1.686557   -0.318067
H        3.642334    2.189821   -0.087888
H        5.719075    0.908630   -0.411321
H        5.654905   -1.577147   -0.560145
H        3.452878   -2.767327   -0.377801
N        1.100939    1.184878    0.146402
C        0.853383    2.114479   -0.995509
H       -0.108973    2.609039   -0.844692
H        1.634931    2.880725   -1.067659
H        0.825877    1.545394   -1.926877
C        1.132376    1.947648    1.430040
H        0.169849    2.445538    1.568123
H        1.304273    1.256948    2.257946
H        1.924482    2.706381    1.427121
F        1.175913   -1.627203   -0.040010
Pd      -0.604738   -0.299399    0.243469
C       -2.217829   -1.575273    0.349040
C       -2.962374   -0.329255    0.500865
H       -2.073693   -2.212974    1.221705
H       -2.291464   -2.108345   -0.600326
H       -2.098619    0.578762    0.467931
H       -3.329533   -0.152971    1.517788
C       -3.955703    0.108563   -0.592440
H       -3.495100   -0.114662   -1.564299
C       -4.258007    1.610597   -0.520512
H       -4.695683    1.882219    0.447864
H       -3.354247    2.215286   -0.668207
H       -4.974318    1.893462   -1.297645
C       -5.237960   -0.731205   -0.450756
H       -5.722931   -0.553072    0.516590
H       -5.951048   -0.458125   -1.235079
H       -5.033501   -1.803730   -0.537275

39
Pd-L-c_092, G=-802.924289 a.u.
C       -4.471978   -1.614743    0.081251
C       -3.147820   -1.775715    0.394279
C       -2.031533   -0.869173    0.289413
C       -5.140853   -0.473679   -0.435104
C       -2.154830    0.565811    0.024543
C       -4.603316    0.768583   -0.659102
C       -3.281161    1.227074   -0.406003
H       -5.094059   -2.495271    0.223516
H       -2.833911   -2.759418    0.733963
H       -6.195452   -0.601305   -0.663740
H       -5.278830    1.527367   -1.045255
O       -0.883593   -1.384971    0.471732
N       -0.916377    1.302228    0.252700
C       -0.800200    1.632115    1.708630
H       -0.865934    0.718557    2.302296
H        0.169125    2.102157    1.888006
H       -1.599195    2.322260    2.011380
H       -3.158142    2.289452   -0.589848
C       -0.743337    2.530285   -0.558206
H        0.276627    2.889790   -0.408890
H       -0.886041    2.296782   -1.615352
H       -1.429028    3.335142   -0.260707
Pd       0.768597   -0.226945   -0.082675
C        2.263342   -1.586288   -0.312638
C        3.055806   -0.396411   -0.678636
H        1.986834   -2.287710   -1.099645
H        2.473029   -2.059910    0.647557
H        2.306523    0.559142   -0.611451
H        3.299416   -0.351256   -1.746034
C        4.241607    0.011343    0.219173
H        3.910163   -0.083553    1.262507
C        4.668064    1.463444   -0.031017
H        4.985271    1.610262   -1.070876
H        3.853063    2.168152    0.178088
H        5.511122    1.733416    0.612511
C        5.407389   -0.963951   -0.014627
H        5.762424   -0.912518   -1.051247
H        6.249196   -0.710326    0.637781
H        5.118662   -1.999745    0.193965

37
Pd-L-c_093, G=-764.460143 a.u.
C        4.588805   -1.192242   -0.413380
C        3.333994   -1.772488   -0.285292
C        2.174548   -0.978320   -0.106693
C        2.349839    0.426659   -0.064911
C        3.618495    0.998680   -0.194770
C        4.746427    0.199418   -0.369728
H        5.458730   -1.830849   -0.549387
H        3.203996   -2.850216   -0.318207
H        3.729858    2.080253   -0.159146
H        5.728568    0.651622   -0.470089
O        0.994250   -1.563365    0.012795
N        1.145060    1.253169    0.121802
C        1.214842    2.034760    1.379047
H        2.042402    2.758625    1.361803
H        0.275756    2.579288    1.520119
H        1.362343    1.350243    2.216681
C        0.923226    2.156432   -1.031735
H        1.738491    2.886401   -1.139503
H        0.860474    1.560627   -1.944457
H       -0.016497    2.699934   -0.890823
Pd      -0.524328   -0.248109    0.250718
C       -2.102786   -1.510893    0.378234
C       -2.904338   -0.259298    0.518957
H       -2.021134   -2.154190    1.254481
H       -2.230971   -2.072683   -0.548705
H       -2.156752    0.660888    0.488370
H       -3.329589   -0.135626    1.522776
C       -3.941079    0.058623   -0.576961
H       -3.454567   -0.122882   -1.545570
C       -4.388110    1.525723   -0.527498
H       -4.860690    1.762265    0.434768
H       -3.540346    2.208867   -0.662965
H       -5.117875    1.740240   -1.316156
C       -5.141640   -0.892052   -0.452473
H       -5.657725   -0.747561    0.505653
H       -5.867407   -0.707045   -1.252544
H       -4.830719   -1.940470   -0.511882

41
Pd-L-c_094, G=-804.116847 a.u.
C       -3.550822    1.378544   -0.309993
C       -2.329359    0.729070   -0.125150
C       -2.266803   -0.671717   -0.043530
C       -3.454695   -1.400723   -0.150552
C       -4.679520   -0.761459   -0.335379
C       -4.722973    0.628456   -0.414630
H       -3.604228    2.457917   -0.374155
H       -3.425187   -2.484001   -0.088550
H       -5.589097   -1.347333   -0.416058
H       -5.668342    1.141850   -0.558457
C       -0.684244   -2.266600   -0.987034
H        0.299724   -2.716797   -0.834951
H       -1.428840   -3.068549   -1.061985
H       -0.681474   -1.696524   -1.918182
C       -1.157691    2.873142   -0.080088
H       -0.125917    3.197280    0.035179
H       -1.545654    3.195718   -1.050092
H       -1.768942    3.272148    0.733923
N       -0.977986   -1.350035    0.152772
C       -0.973984   -2.110436    1.436781
H       -1.731835   -2.903437    1.436651
H        0.009494   -2.565565    1.576847
H       -1.176626   -1.426084    2.263005
O       -1.129569    1.431196   -0.014446
Pd       0.631476    0.203085    0.248138
C        2.236851    1.482189    0.362224
C        2.985721    0.228347    0.501587
H        2.127100    2.116400    1.242554
H        2.338947    2.027722   -0.577601
H        2.146612   -0.680616    0.462034
H        3.364371    0.053591    1.514617
C        3.989006   -0.180613   -0.594844
H        3.524041    0.042537   -1.564889
C        4.316326   -1.678123   -0.537588
H        4.760047   -1.951276    0.427696
H        3.422073   -2.296061   -0.688668
H        5.035579   -1.943306   -1.318419
C        5.257920    0.677225   -0.449053
H        5.747998    0.496939    0.515443
H        5.974104    0.425089   -1.237641
H        5.036218    1.747315   -0.522989

45
Pd-L-c_095, G=-1110.177191 a.u.
C        2.272446   -0.810161   -0.124645
C        2.360753    0.591117   -0.080215
C        3.621819    1.200055   -0.196123
C        4.776981    0.440751   -0.353393
C        4.680401   -0.951162   -0.396987
C        3.438002   -1.571266   -0.283623
H        3.700259    2.283292   -0.162551
H        5.742999    0.927985   -0.441192
H        5.571831   -1.558678   -0.519386
H        3.390061   -2.654413   -0.320849
N        0.966149   -1.510771   -0.008008
P        0.834901    1.582474    0.126782
C        0.710845   -2.309454   -1.248024
H        1.495021   -3.058785   -1.405409
H       -0.248728   -2.818300   -1.150290
H        0.681401   -1.637927   -2.107728
C        0.984219   -2.417328    1.182975
H        0.021295   -2.923649    1.257124
H        1.774847   -3.171254    1.095846
H        1.154219   -1.824219    2.083099
C        0.825399    2.768059   -1.287171
H       -0.036136    3.436092   -1.187767
H        1.737637    3.372741   -1.315195
H        0.731278    2.220384   -2.228953
C        1.143628    2.658877    1.593165
H        2.042885    3.270135    1.465553
H        0.284602    3.322138    1.736613
H        1.256025    2.041106    2.488437
Pd      -0.764433   -0.160026    0.244924
C       -2.379757   -1.503692    0.387024
C       -3.122043   -0.247948    0.515736
H       -2.270394   -2.126425    1.273953
H       -2.493785   -2.059625   -0.544000
H       -2.302215    0.686655    0.458421
H       -3.493528   -0.061886    1.529653
C       -4.140590    0.140608   -0.575387
H       -3.681676   -0.087774   -1.547399
C       -4.482777    1.635331   -0.532734
H       -4.923012    1.913602    0.432853
H       -3.595497    2.259943   -0.695110
H       -5.210310    1.885239   -1.311204
C       -5.401120   -0.726001   -0.413136
H       -5.885036   -0.540439    0.553626
H       -6.126258   -0.488620   -1.198362
H       -5.169650   -1.794566   -0.476738

39
Pd-L-c_096, G=-1125.900944 a.u.
C        4.731363   -1.300337   -0.359613
C        3.404904   -1.643658   -0.242690
C        2.209738   -0.861288   -0.085663
C        5.328428   -0.016647   -0.358012
C        2.193612    0.581667   -0.012012
C        4.678196    1.186892   -0.233017
C        3.289093    1.422668   -0.079994
H        5.416588   -2.137243   -0.468967
H        3.208607   -2.712625   -0.274650
H        6.409398    0.013059   -0.466128
H        5.295015    2.081391   -0.251231
N        0.884584    1.244026    0.155626
C        0.586086    2.144759   -0.996130
H        0.612313    1.567811   -1.922800
H       -0.416322    2.556755   -0.862283
H        1.294165    2.980769   -1.069355
H        3.051683    2.479913   -0.001542
C        0.828160    1.994364    1.444746
H       -0.174070    2.412729    1.559060
H        1.022818    1.308134    2.271484
H        1.552241    2.819126    1.479949
S        0.786910   -1.816752    0.007797
Pd      -0.861400   -0.232195    0.242635
C       -2.511581   -1.418109    0.341459
C       -3.286857   -0.147236    0.482754
H       -2.459900   -2.071997    1.212060
H       -2.640528   -1.966291   -0.593279
H       -2.527592    0.746746    0.441439
H       -3.699917   -0.025186    1.491135
C       -4.328926    0.177502   -0.610565
H       -3.847488    0.000377   -1.582943
C       -4.770552    1.645068   -0.544435
H       -5.237672    1.875113    0.421271
H       -3.924500    2.330595   -0.682877
H       -5.504496    1.864319   -1.326503
C       -5.529261   -0.773445   -0.480655
H       -6.037123   -0.635701    0.482017
H       -6.259404   -0.576657   -1.272588
H       -5.226491   -1.823513   -0.555620

37
Pd-L-c_097, G=-1087.457552 a.u.
C        2.410484   -0.869179   -0.128289
C        2.397886    0.536420   -0.054548
C        3.594317    1.258560   -0.149414
C        4.814747    0.609995   -0.317937
C        4.837410   -0.786069   -0.392458
C        3.655111   -1.509937   -0.298978
H        3.575477    2.343684   -0.090929
H        5.732912    1.185643   -0.389775
H        5.779793   -1.311637   -0.523831
H        3.674939   -2.594626   -0.357009
N        1.123133    1.255278    0.124685
C        0.860572    2.158516   -1.023100
H       -0.114979    2.635663   -0.889053
H        1.624279    2.944451   -1.111566
H        0.847574    1.570007   -1.942501
C        1.124821    2.021462    1.395781
H        0.149838    2.500158    1.528602
H        1.301074    1.333424    2.224835
H        1.900846    2.800212    1.405133
S        0.955292   -1.877557   -0.018308
Pd      -0.599896   -0.204413    0.232854
C       -2.262298   -1.359897    0.347280
C       -3.076318   -0.097439    0.508402
H       -2.236697   -2.027293    1.209507
H       -2.428873   -1.908072   -0.582595
H       -2.365211    0.807291    0.464995
H       -3.499665   -0.010645    1.517826
C       -4.151777    0.177391   -0.564257
H       -3.676345    0.029699   -1.544750
C       -4.664148    1.622054   -0.490098
H       -5.130198    1.825536    0.482935
H       -3.850382    2.344769   -0.629834
H       -5.416453    1.813856   -1.263720
C       -5.307364   -0.826064   -0.433308
H       -5.815156   -0.712662    0.533558
H       -6.052816   -0.667906   -1.221255
H       -4.952019   -1.859461   -0.506157

41
Pd-L-c_098, G=-1127.117395 a.u.
C       -2.443431   -0.639321   -0.092683
C       -2.297413    0.750004    0.044199
C       -3.452440    1.527299    0.202243
C       -4.716519    0.941109    0.219197
C       -4.851865   -0.439715    0.066451
C       -3.715461   -1.226793   -0.098185
H       -3.369290    2.603962    0.310636
H       -5.595197    1.566582    0.341948
H       -5.834439   -0.900598    0.064571
H       -3.811977   -2.299405   -0.239271
N       -0.974514    1.390951    0.010223
C       -0.702245    2.104727    1.291372
H        0.301797    2.533856    1.250606
H       -1.421228    2.914415    1.467577
H       -0.756572    1.395601    2.119830
C       -0.888324    2.344500   -1.135461
H        0.117241    2.771426   -1.164152
H       -1.078903    1.808121   -2.067094
H       -1.612683    3.162678   -1.039138
S       -1.024216   -1.730436   -0.320779
C       -0.955968   -2.593543    1.305980
H       -1.860657   -3.195072    1.416869
H       -0.083567   -3.250147    1.275618
H       -0.866024   -1.879746    2.125122
Pd       0.677373   -0.129681   -0.294097
C        2.333096   -1.291909   -0.596000
C        3.079634   -0.003270   -0.580019
H        2.256292   -1.818339   -1.547318
H        2.495836   -1.959887    0.252031
H        2.297636    0.864527   -0.385095
H        3.449073    0.277169   -1.573267
C        4.147709    0.200673    0.517924
H        3.704763   -0.126350    1.469532
C        4.545861    1.676495    0.645332
H        4.972193    2.054373   -0.292143
H        3.687344    2.308429    0.906547
H        5.300932    1.806255    1.427000
C        5.367882   -0.684425    0.216789
H        5.836376   -0.398391   -0.732932
H        6.120373   -0.574593    1.004444
H        5.097494   -1.744209    0.154627

31
Pd-L-c_099, G=-1128.614680 a.u.
C       -4.469037   -1.651947    0.285962
C       -5.317244   -0.514549    0.333843
C       -4.944976    0.805339    0.261517
C       -3.106111   -1.725243    0.159140
C       -3.640671    1.345493    0.123247
C       -2.091394   -0.703449    0.033746
C       -2.425312    0.713252    0.026004
H       -4.976407   -2.610688    0.361008
H       -6.379280   -0.718483    0.439761
H       -5.738881    1.544950    0.315538
H       -2.664760   -2.718428    0.145409
H       -3.601652    2.431122    0.089132
O       -0.900319   -1.121754   -0.068098
Cl      -1.043149    1.811084   -0.135574
Pd       0.850801    0.016736   -0.275382
C        2.284922   -1.409507   -0.385065
C        3.197488   -0.254458   -0.498935
H        2.093271   -2.015175   -1.270843
H        2.286348   -1.972864    0.549203
H        2.507076    0.736239   -0.463886
H        3.619731   -0.141640   -1.503812
C        4.233689   -0.016468    0.619758
H        3.720530   -0.169126    1.579141
C        4.785339    1.414209    0.578781
H        5.285107    1.619832   -0.375785
H        3.992418    2.159956    0.715958
H        5.520633    1.563419    1.375365
C        5.357447   -1.058522    0.491270
H        5.887658   -0.951922   -0.462967
H        6.089039   -0.923539    1.294296
H        4.973590   -2.082810    0.553976

31
Pd-L-c_100, G=-768.254056 a.u.
C       -4.584793   -1.340460    0.340571
C       -5.321217   -0.126431    0.324483
C       -4.834429    1.152428    0.186428
C       -3.233189   -1.560187    0.226582
C       -3.486435    1.559304    0.028032
C       -2.142799   -0.638617    0.055980
C       -2.359561    0.790097   -0.025117
H       -5.185483   -2.238653    0.462218
H       -6.397364   -0.227404    0.434847
H       -5.560347    1.960324    0.198242
H       -2.890954   -2.590990    0.267229
H       -3.306077    2.627512   -0.065685
O       -0.969303   -1.118313   -0.022566
F       -1.197037    1.490782   -0.186912
Pd       0.767012    0.024741   -0.278923
C        2.250635   -1.334144   -0.340632
C        3.126573   -0.150887   -0.501660
H        2.082542   -1.981859   -1.201476
H        2.277111   -1.863267    0.613419
H        2.409736    0.809567   -0.500854
H        3.545961   -0.068892   -1.510767
C        4.159933    0.153394    0.604016
H        3.652795    0.025755    1.570304
C        4.675599    1.594674    0.505502
H        5.168171    1.775065   -0.457838
H        3.864605    2.325298    0.615645
H        5.408562    1.793098    1.293435
C        5.308511   -0.865005    0.512237
H        5.833772   -0.782286   -0.447078
H        6.038353   -0.681351    1.307105
H        4.950888   -1.895542    0.615916

35
Pd-L-c_101, G=-783.515927 a.u.
C       -4.493852   -1.592747    0.313541
C       -5.253594   -0.400976    0.346751
C       -4.775663    0.885531    0.252836
C       -3.135663   -1.761481    0.184236
C       -3.442627    1.337753    0.102875
C       -2.065497   -0.817556    0.043523
C       -2.261185    0.633476    0.009648
H       -5.065275   -2.513553    0.403414
H       -6.327751   -0.518236    0.458311
H       -5.515360    1.680395    0.298426
H       -2.764019   -2.782709    0.183717
H       -3.355338    2.417206    0.055292
O       -1.065301    1.285359   -0.135001
O       -0.894654   -1.307101   -0.054986
C       -1.012511    2.726017   -0.201723
H       -1.577940    3.087757   -1.065211
H       -1.392791    3.164131    0.725458
H        0.041526    2.969717   -0.321329
Pd       0.797115   -0.122552   -0.268418
C        2.311528   -1.446139   -0.380485
C        3.157594   -0.236850   -0.496889
H        2.166790   -2.066695   -1.265070
H        2.359730   -2.011741    0.551417
H        2.414910    0.708536   -0.459442
H        3.574591   -0.103703   -1.501459
C        4.183933    0.052833    0.618199
H        3.682823   -0.127737    1.579155
C        4.660664    1.510225    0.578706
H        5.145828    1.743598   -0.377082
H        3.829965    2.213354    0.719609
H        5.389507    1.697346    1.373303
C        5.360973   -0.927880    0.485970
H        5.882959   -0.791347   -0.469051
H        6.086125   -0.757275    1.288124
H        5.031488   -1.970938    0.546430

33
Pd-L-c_102, G=-1010.969867 a.u.
C       -4.542286   -1.565361    0.333248
C       -3.254924   -1.998713    0.217155
C       -2.182057   -1.047164    0.077377
C       -2.533843    0.401595    0.070682
C       -3.914618    0.786333    0.196739
C       -4.882868   -0.162920    0.323354
H       -5.343867   -2.291326    0.436521
H       -2.992684   -3.051037    0.223021
H       -4.177301    1.839192    0.190524
H       -5.924632    0.125449    0.418856
O       -0.988970   -1.456372   -0.034626
C       -1.730461    3.183445   -0.087931
H       -2.243244    3.429310    0.848826
H       -0.852796    3.826345   -0.188957
H       -2.409360    3.377406   -0.926061
P       -1.183028    1.429604   -0.088040
Pd       0.651640   -0.100224   -0.252832
C        2.171059   -1.493774   -0.410354
C        3.016150   -0.300401   -0.520977
H        1.967235   -2.086901   -1.301314
H        2.190064   -2.061520    0.520584
H        2.265935    0.671208   -0.460803
H        3.408334   -0.141035   -1.531826
C        4.051141   -0.010187    0.586220
H        3.562752   -0.205943    1.550675
C        4.516261    1.451141    0.556231
H        4.988912    1.697626   -0.402459
H        3.682911    2.147025    0.714716
H        5.253303    1.633614    1.344157
C        5.233814   -0.981161    0.427991
H        5.741110   -0.832500   -0.533003
H        5.968395   -0.809882    1.221329
H        4.912480   -2.026817    0.484676

39
Pd-L-c_103, G=-1089.565776 a.u.
C        4.314843   -2.076707   -0.280355
C        2.955082   -2.127271   -0.143777
C        1.964597   -1.072992   -0.034953
C        5.177004   -0.946655   -0.357873
C        2.277709    0.353248   -0.055941
C        4.822727    0.376843   -0.311757
C        3.519313    0.934285   -0.176512
H        4.812618   -3.041852   -0.338324
H        2.497274   -3.112431   -0.105633
H        6.235884   -1.167185   -0.465994
H        5.628491    1.102398   -0.386889
O        0.768277   -1.484961    0.083452
C        0.889925    2.586282   -1.355607
H        0.772592    2.009366   -2.277222
H        0.069353    3.308755   -1.297471
H        1.836234    3.135998   -1.391103
H        3.527261    2.023161   -0.169004
C        1.176098    2.558155    1.533729
H        0.359026    3.276865    1.654360
H        1.244513    1.962550    2.448378
H        2.110046    3.111885    1.391924
P        0.779787    1.459834    0.103393
Pd      -0.915207   -0.214654    0.266774
C       -2.418749   -1.649389    0.424001
C       -3.259399   -0.458161    0.507080
H       -2.231566   -2.228582    1.326886
H       -2.434119   -2.231183   -0.497551
H       -2.497866    0.534782    0.443064
H       -3.661959   -0.272475    1.508975
C       -4.276082   -0.169899   -0.614910
H       -3.779235   -0.386991   -1.570428
C       -4.725832    1.296673   -0.615916
H       -5.207678    1.564021    0.332752
H       -3.882161    1.980112   -0.773496
H       -5.450858    1.475292   -1.416072
C       -5.473854   -1.122468   -0.458116
H       -5.991168   -0.952025    0.494048
H       -6.196676   -0.955571   -1.263385
H       -5.163790   -2.172277   -0.492479

29
Pd-L-c_104, G=-1027.915871 a.u.
C       -2.326877   -0.779964    0.100965
C       -2.519081    0.726321    0.030127
C       -3.852183    1.244537    0.137319
C       -4.904015    0.392871    0.298688
C       -4.722611   -1.048030    0.367380
C       -3.495485   -1.619348    0.274246
H       -3.997198    2.318582    0.087049
H       -5.911636    0.789112    0.379530
H       -5.602849   -1.670781    0.496790
H       -3.338563   -2.691378    0.322763
O       -1.188701   -1.281561    0.012080
S       -1.193875    1.710217   -0.165671
Pd       0.549853   -0.054608   -0.255520
C        2.061955   -1.449624   -0.353439
C        2.904021   -0.260942   -0.510043
H        1.867098   -2.079830   -1.221151
H        2.087528   -1.982137    0.598365
H        2.142405    0.710398   -0.488077
H        3.292654   -0.134022   -1.526668
C        3.933365    0.085666    0.585639
H        3.447067   -0.079490    1.556760
C        4.379989    1.550537    0.499144
H        4.849457    1.765968   -0.468474
H        3.538430    2.241723    0.631627
H        5.114800    1.771494    1.279142
C        5.127270   -0.877030    0.462619
H        5.632298   -0.759056   -0.503733
H        5.859899   -0.665910    1.248047
H        4.818887   -1.923632    0.560154

31
Pd-L-c_105, G=-1066.849844 a.u.
C       -4.504203   -1.508365    0.337158
C       -5.275378   -0.340195    0.364836
C       -4.799505    0.960301    0.255699
C       -3.134821   -1.655586    0.200134
C       -3.487864    1.419804    0.096900
C       -2.079561   -0.707592    0.045403
C       -2.255565    0.753085   -0.002589
H       -5.056508   -2.441044    0.437695
H       -6.348788   -0.464952    0.483168
H       -5.550980    1.746534    0.298847
H       -2.755173   -2.674492    0.206831
H       -3.396017    2.502028    0.037845
O       -0.907375   -1.221069   -0.055138
S       -0.842699    1.739943   -0.197182
Pd       0.776362   -0.050824   -0.285482
C        2.272417   -1.469454   -0.370594
C        3.112747   -0.264210   -0.496330
H        2.145571   -2.100684   -1.249179
H        2.324256   -2.023108    0.567450
H        2.381707    0.714397   -0.497147
H        3.554850   -0.142564   -1.492235
C        4.118344    0.052985    0.627566
H        3.601615   -0.118657    1.581749
C        4.581530    1.515102    0.583576
H        5.082460    1.741932   -0.366610
H        3.737960    2.206629    0.694603
H        5.292818    1.722516    1.390639
C        5.311284   -0.912040    0.539280
H        5.852355   -0.780991   -0.406859
H        6.018835   -0.726380    1.355297
H        4.988024   -1.956806    0.599886

35
Pd-L-c_106, G=-1106.502199 a.u.
C       -4.435353   -1.732621    0.437784
C       -5.266596   -0.624566    0.114263
C       -4.869324    0.641381   -0.233658
C       -3.070020   -1.824377    0.452366
C       -3.545712    1.147552   -0.349567
C       -2.038335   -0.852854    0.149213
C       -2.321611    0.543841   -0.165091
H       -4.964101   -2.644466    0.705018
H       -6.336951   -0.809382    0.152380
H       -5.654578    1.360980   -0.448822
H       -2.641676   -2.785610    0.724678
H       -3.499922    2.195461   -0.638864
O       -0.853017   -1.301371    0.190252
S       -0.882192    1.622226   -0.417351
C       -0.840140    2.530563    1.186330
H       -0.720489    1.840972    2.023027
H        0.020973    3.200798    1.129874
H       -1.751899    3.121246    1.295295
Pd       0.849720   -0.155150   -0.264475
C        2.311646   -1.588453   -0.199046
C        3.183830   -0.455287   -0.541860
H        2.092771   -2.331637   -0.965152
H        2.366782   -1.990208    0.813340
H        2.464220    0.531432   -0.635326
H        3.553468   -0.490040   -1.572736
C        4.261646   -0.009594    0.467511
H        3.800000   -0.018516    1.464582
C        4.764068    1.408898    0.169985
H        5.213620    1.468983   -0.828805
H        3.953693    2.146821    0.222171
H        5.528857    1.705078    0.894634
C        5.413891   -1.028167    0.451615
H        5.894556   -1.064369   -0.533671
H        6.177534   -0.745429    1.183401
H        5.067285   -2.037775    0.697350

29
Pd-L-c_107, G=-1090.150342 a.u.
C       -2.608348   -0.454690    0.154527
C       -2.196549    0.877558   -0.087283
C       -3.266973    1.816145   -0.096687
C       -4.584208    1.433893    0.114671
C       -4.927593    0.094636    0.349481
C       -3.917420   -0.865699    0.369011
H       -3.003684    2.854120   -0.278562
H       -5.363511    2.192100    0.096910
H       -5.959535   -0.198667    0.514113
H       -4.140252   -1.913606    0.547006
O       -0.962016    1.256072   -0.288176
Cl      -1.306860   -1.712214    0.181311
Pd       0.542060   -0.202122   -0.251372
C        2.243898   -1.347832   -0.273130
C        2.900666   -0.044719   -0.521567
H        2.215629   -2.064610   -1.094435
H        2.411607   -1.809062    0.701907
H        2.035298    0.790491   -0.574497
H        3.304528    0.049454   -1.536522
C        3.871827    0.503623    0.543254
H        3.402656    0.342945    1.523722
C        4.118584    2.007247    0.364069
H        4.563727    2.219894   -0.616474
H        3.187007    2.579831    0.444025
H        4.807971    2.380996    1.128889
C        5.188166   -0.288346    0.496586
H        5.686855   -0.163124   -0.473140
H        5.876654    0.064598    1.272410
H        5.020745   -1.359584    0.653312

29
Pd-L-c_108, G=-729.777046 a.u.
C        2.498802   -0.587655   -0.162938
C        2.247580    0.777045    0.081901
C        3.411569    1.586507    0.068610
C        4.672623    1.044663   -0.168938
C        4.849997   -0.324016   -0.405527
C        3.729515   -1.161388   -0.401729
H        3.280720    2.649161    0.251673
H        5.537350    1.703977   -0.169597
H        5.836869   -0.736545   -0.589332
H        3.804040   -2.230264   -0.578430
O        1.044876    1.259934    0.302691
F        1.362318   -1.433637   -0.157758
Pd      -0.446616   -0.204059    0.253056
C       -2.085672   -1.451697    0.243860
C       -2.781081   -0.187378    0.506363
H       -2.005794   -2.174638    1.056034
H       -2.208499   -1.900903   -0.743100
H       -1.911644    0.693973    0.582428
H       -3.177508   -0.100726    1.524292
C       -3.745821    0.375943   -0.553729
H       -3.274081    0.227332   -1.534464
C       -3.998106    1.876475   -0.357021
H       -4.445071    2.076233    0.625339
H       -3.068818    2.453462   -0.430256
H       -4.688379    2.255205   -1.118340
C       -5.059418   -0.422373   -0.516868
H       -5.558879   -0.312209    0.454170
H       -5.748343   -0.060344   -1.287950
H       -4.887406   -1.490488   -0.688656

33
Pd-L-c_109, G=-745.045064 a.u.
C       -3.384284   -1.661905    0.265916
C       -2.234148   -0.867746    0.091165
C       -2.430961    0.536047    0.048023
C       -3.688823    1.114509    0.170330
C       -4.812014    0.295950    0.342827
C       -4.649468   -1.088522    0.389187
H       -3.247349   -2.738679    0.300648
H       -3.810592    2.192003    0.133732
H       -5.795616    0.745767    0.438516
H       -5.514839   -1.732983    0.522703
O       -1.038286   -1.433816   -0.024958
O       -1.250319    1.273773   -0.127341
C       -1.335152    2.691345   -0.192364
H       -0.315667    3.052842   -0.333318
H       -1.958291    3.005732   -1.038054
H       -1.746252    3.100041    0.738434
Pd       0.497044   -0.142118   -0.262497
C        2.043892   -1.408994   -0.378849
C        2.885219   -0.178408   -0.520133
H        1.948898   -2.053793   -1.252899
H        2.152495   -1.972197    0.549884
H        2.166916    0.751895   -0.500835
H        3.322736   -0.079954   -1.521349
C        3.923440    0.105895    0.583801
H        3.421805   -0.051425    1.548807
C        4.423019    1.555652    0.528808
H        4.911164    1.769209   -0.430986
H        3.599456    2.269469    0.654421
H        5.153925    1.748049    1.321973
C        5.089478   -0.888660    0.474938
H        5.618448   -0.769328   -0.479547
H        5.814580   -0.724497    1.279973
H        4.741806   -1.925361    0.539256

37
Pd-L-c_110, G=-1051.101393 a.u.
C        4.447393   -1.721825   -0.380982
C        3.129593   -2.121258   -0.227883
C        2.087074   -1.166129   -0.081945
C        2.454590    0.210630   -0.100192
C        3.799100    0.589483   -0.256763
C        4.801591   -0.361592   -0.397659
H        5.220958   -2.479098   -0.490203
H        2.856495   -3.172306   -0.215060
H        4.060665    1.646782   -0.268039
H        5.837935   -0.060270   -0.518364
O        0.849993   -1.598974    0.061282
C        1.518400    2.473192    1.516489
H        2.491972    2.953918    1.369763
H        0.754374    3.248574    1.638283
H        1.555349    1.874034    2.430691
C        1.178813    2.543244   -1.341914
H        2.162518    3.021634   -1.404564
H        0.996552    1.989782   -2.267422
H        0.412689    3.319803   -1.242961
P        1.081596    1.374804    0.091307
Pd      -0.673817   -0.232682    0.267762
C       -2.230890   -1.591109    0.424334
C       -3.036425   -0.357785    0.528048
H       -2.099165   -2.198761    1.318019
H       -2.306337   -2.169085   -0.496748
H       -2.285518    0.596217    0.480813
H       -3.458955   -0.198501    1.527606
C       -4.060320   -0.057266   -0.584486
H       -3.565192   -0.262992   -1.543649
C       -4.501993    1.412123   -0.572600
H       -4.983809    1.671503    0.379174
H       -3.650316    2.088414   -0.714831
H       -5.223312    1.609924   -1.373251
C       -5.265905   -1.000538   -0.448868
H       -5.787768   -0.834799    0.502647
H       -5.985357   -0.827786   -1.257396
H       -4.958211   -2.050908   -0.484896

31
Pd-L-c_111, G=-1066.861829 a.u.
C       -4.854424   -0.769806    0.371502
C       -5.307090    0.534732    0.274400
C       -4.516880    1.679532    0.070629
C       -3.543429   -1.267019    0.294740
C       -3.149972    1.789329   -0.077852
C       -2.313581   -0.634102    0.102546
C       -2.098361    0.813129   -0.076671
H       -5.617008   -1.529775    0.530633
H       -6.378837    0.693185    0.364157
H       -5.060763    2.621327    0.022214
H       -3.468111   -2.347301    0.405012
H       -2.755778    2.791780   -0.226622
O       -0.920076    1.261826   -0.243651
S       -0.907286   -1.674797    0.074390
Pd       0.741116   -0.099670   -0.260038
C        2.419953   -1.228419   -0.298139
C        3.185586    0.051366   -0.512113
H        2.416950   -1.935403   -1.129018
H        2.589570   -1.726193    0.659298
H        2.431851    0.928919   -0.537075
H        3.624356    0.105590   -1.516746
C        4.218389    0.438225    0.567588
H        3.726506    0.319322    1.543623
C        4.658259    1.901408    0.424940
H        5.136614    2.075960   -0.547719
H        3.805862    2.586585    0.508159
H        5.381633    2.171575    1.202681
C        5.424931   -0.511042    0.515316
H        5.948002   -0.425278   -0.446191
H        6.143657   -0.271235    1.307387
H        5.121048   -1.556097    0.639592

33
Pd-L-c_112, G=-1068.042258 a.u.
C       -2.510914    0.445111   -0.157490
C       -2.201504   -0.900642    0.178953
C       -3.303985   -1.760134    0.430553
C       -4.609835   -1.303118    0.340503
C       -4.893879    0.026691   -0.009204
C       -3.835659    0.891282   -0.263824
H       -3.083957   -2.790801    0.692775
H       -5.426790   -1.993684    0.537811
H       -5.919615    0.373354   -0.089871
H       -4.025877    1.922967   -0.550846
O       -0.980901   -1.386994    0.270667
S       -1.160916    1.577291   -0.482157
C       -1.040199    2.489970    1.113732
H       -0.192749    3.176827    1.036066
H       -1.959048    3.059802    1.270345
H       -0.883455    1.793487    1.939089
Pd       0.574864   -0.182303   -0.265126
C        2.071932   -1.554185   -0.130171
C        2.936299   -0.415923   -0.540897
H        1.908527   -2.355521   -0.849964
H        2.168897   -1.909133    0.896718
H        2.238902    0.538534   -0.701429
H        3.339241   -0.530339   -1.554592
C        4.012004    0.069963    0.451256
H        3.537442    0.128558    1.440793
C        4.535844    1.463982    0.081538
H        5.000903    1.459873   -0.912768
H        3.729321    2.207401    0.072454
H        5.292126    1.800442    0.799322
C        5.156127   -0.953249    0.522207
H        5.655810   -1.049999   -0.450386
H        5.909814   -0.640805    1.253832
H        4.791231   -1.944235    0.812692

33
Pd-L-c_113, G=-1129.804951 a.u.
C       -4.753886    0.933502    0.523473
C       -3.520513    1.500964    0.197246
C       -2.402514    0.686443   -0.004733
C       -2.564816   -0.698009    0.133425
C       -3.786618   -1.273176    0.459314
C       -4.893344   -0.446463    0.655340
H       -5.607891    1.585420    0.676146
H       -3.439087    2.576832    0.105394
H       -3.869124   -2.350503    0.556575
H       -5.852082   -0.885123    0.910153
O       -1.151318    1.180385   -0.329466
C       -1.032342    2.595096   -0.600394
H       -0.001629    2.750251   -0.914953
H       -1.713042    2.880878   -1.406561
H       -1.238320    3.173629    0.304329
Cl      -1.186672   -1.803684   -0.121465
Pd       0.671897   -0.216138   -0.315924
C        2.332948   -1.388307   -0.322309
C        3.061430   -0.110175   -0.432352
H        2.285753   -2.037721   -1.197338
H        2.381789   -1.921312    0.628966
H        2.219789    0.752881   -0.445373
H        3.500968    0.046082   -1.423980
C        4.000832    0.309296    0.719324
H        3.478041    0.098054    1.662202
C        4.326823    1.806757    0.660384
H        4.825729    2.068325   -0.280761
H        3.424094    2.423823    0.751927
H        4.999010    2.083330    1.478202
C        5.275991   -0.548952    0.658885
H        5.821359   -0.381672   -0.277796
H        5.944644   -0.284337    1.484115
H        5.052759   -1.618784    0.736270

33
Pd-L-c_114, G=-769.435999 a.u.
C        4.851993    0.485323   -0.319085
C        3.678818    1.224624   -0.133179
C        2.454938    0.562269   -0.029244
C        2.458762   -0.830535   -0.117242
C        3.601168   -1.581211   -0.300292
C        4.821159   -0.905713   -0.402881
H        5.796662    1.013255   -0.398210
H        3.730247    2.304848   -0.071516
H        3.530671   -2.662063   -0.359563
H        5.736184   -1.469839   -0.547066
O        1.229399    1.181854    0.155206
F        1.239797   -1.495806   -0.013607
C        1.212661    2.621060    0.268970
H        0.169643    2.895338    0.418116
H        1.808697    2.936845    1.129621
H        1.591059    3.075519   -0.650850
Pd      -0.590238   -0.203603    0.260392
C       -2.176548   -1.473641    0.356127
C       -2.956441   -0.240503    0.499248
H       -2.028510   -2.108674    1.230871
H       -2.231156   -2.011338   -0.592579
H       -2.127552    0.667637    0.469222
H       -3.340682   -0.082426    1.513057
C       -3.956797    0.156198   -0.605538
H       -3.479025   -0.052656   -1.572259
C       -4.310348    1.647146   -0.539207
H       -4.764973    1.905792    0.424819
H       -3.426818    2.281863   -0.682371
H       -5.029746    1.902767   -1.322792
C       -5.208939   -0.728619   -0.471205
H       -5.708222   -0.565288    0.491397
H       -5.924458   -0.482920   -1.262218
H       -4.966981   -1.793873   -0.553718

41
Pd-L-c_115, G=-1090.779515 a.u.
C       -3.461857    1.878342    0.113459
C       -2.334895    1.057610    0.030434
C       -2.465372   -0.343833    0.108777
C       -3.746086   -0.894196    0.270876
C       -4.874192   -0.081597    0.354290
C       -4.723410    1.302377    0.274854
H       -3.375884    2.956001    0.055235
H       -3.864033   -1.972789    0.332737
H       -5.857208   -0.523234    0.479633
H       -5.592514    1.949947    0.338378
C       -1.277326   -2.575726   -1.396296
H       -0.432831   -3.267437   -1.473262
H       -2.195093   -3.152503   -1.241053
H       -1.359367   -2.015306   -2.331159
C       -0.892179    3.000257   -0.225917
H        0.176291    3.169055   -0.354415
H       -1.434569    3.388444   -1.092723
H       -1.235768    3.485572    0.692073
C       -0.981927   -2.468304    1.504361
H       -1.906047   -3.050928    1.578964
H       -0.132240   -3.156562    1.460702
H       -0.880675   -1.840268    2.393208
O       -1.055388    1.571335   -0.130184
P       -0.988724   -1.412409   -0.001371
Pd       0.709749    0.082934   -0.231571
C        2.330918   -1.120500   -0.328263
C        3.184519    0.111354   -0.502254
H        2.273868   -1.797186   -1.181629
H        2.463649   -1.657836    0.613198
H        2.513070    1.043237   -0.433628
H        3.575820    0.183097   -1.524094
C        4.296574    0.338335    0.549394
H        3.837302    0.217518    1.541296
C        4.869766    1.757678    0.448367
H        5.319821    1.933790   -0.536499
H        4.097114    2.520122    0.609261
H        5.649841    1.913849    1.200349
C        5.397150   -0.721676    0.388387
H        5.879717   -0.640220   -0.593482
H        6.171405   -0.587002    1.150770
H        5.003747   -1.739599    0.487653

35
Pd-L-c_116, G=-1106.494156 a.u.
C       -4.786005   -1.225129    0.330601
C       -5.396225    0.042396    0.328164
C       -4.754413    1.257672    0.208256
C       -3.447852   -1.553403    0.220034
C       -3.378739    1.526369    0.062282
C       -2.269862   -0.766461    0.070965
C       -2.278853    0.681163   -0.002546
H       -5.457545   -2.073670    0.434891
H       -6.477511    0.063446    0.430712
H       -5.385664    2.142105    0.226635
H       -3.240754   -2.620171    0.252186
H       -3.159543    2.584379   -0.010311
O       -1.033770    1.227072   -0.152094
C       -0.853890    2.659225   -0.255695
H       -1.378752    3.046858   -1.132962
H       -1.194003    3.153546    0.658301
H        0.218086    2.803527   -0.375174
S       -0.822660   -1.698235   -0.016051
Pd       0.867444   -0.134262   -0.250480
C        2.495384   -1.322556   -0.342493
C        3.301147   -0.068498   -0.485890
H        2.422447   -1.977259   -1.211131
H        2.601277   -1.869600    0.595891
H        2.565219    0.834882   -0.445443
H        3.717094    0.036000   -1.494947
C        4.351781    0.225336    0.608700
H        3.863150    0.068316    1.580782
C        4.838600    1.678148    0.535535
H        5.313001    1.889095   -0.430906
H        4.014404    2.389963    0.671579
H        5.578885    1.876896    1.316974
C        5.521173   -0.764126    0.483502
H        6.033494   -0.647687   -0.479546
H        6.256688   -0.585861    1.274691
H        5.186845   -1.804326    0.564934

33
Pd-L-c_117, G=-1068.045368 a.u.
C       -4.875398    0.713986    0.293545
C       -3.656214    1.375920    0.126973
C       -2.472655    0.642374    0.037576
C       -2.472418   -0.764931    0.111795
C       -3.713305   -1.400940    0.279429
C       -4.900974   -0.677315    0.369481
H       -5.792390    1.291770    0.362327
H       -3.644438    2.458123    0.068942
H       -3.731473   -2.485591    0.338494
H       -5.842719   -1.203434    0.498872
O       -1.230517    1.258057   -0.129373
C       -1.180728    2.680483   -0.217061
H       -0.129359    2.938479   -0.347637
H       -1.756458    3.038303   -1.078120
H       -1.560936    3.141458    0.701622
S       -1.007844   -1.767539    0.005459
Pd       0.575696   -0.110616   -0.241826
C        2.216085   -1.264903   -0.345862
C        3.062640   -0.021195   -0.507725
H        2.175716   -1.934728   -1.205662
H        2.362793   -1.813674    0.586965
H        2.375934    0.894945   -0.469447
H        3.491592    0.046545   -1.516012
C        4.141497    0.222197    0.569355
H        3.657109    0.094107    1.548089
C        4.698489    1.649919    0.490541
H        5.173632    1.834814   -0.481731
H        3.907298    2.397999    0.625506
H        5.453992    1.820700    1.265825
C        5.265528   -0.817625    0.447042
H        5.780018   -0.725000   -0.518416
H        6.012532   -0.678359    1.236911
H        4.879511   -1.839780    0.524597

37
Pd-L-c_118, G=-1107.704020 a.u.
C       -4.720770    1.057668   -0.412551
C       -3.490516    1.633573   -0.082526
C       -2.362840    0.823606    0.056074
C       -2.478512   -0.566765   -0.132211
C       -3.712300   -1.126763   -0.475921
C       -4.839215   -0.316323   -0.611911
H       -5.588489    1.700881   -0.521293
H       -3.425917    2.705978    0.054029
H       -3.782995   -2.197988   -0.639979
H       -5.794605   -0.755452   -0.878691
O       -1.109231    1.321793    0.368874
C       -0.980863    2.727754    0.663377
H        0.058088    2.874151    0.955869
H       -1.209248    3.327821   -0.222320
H       -1.639727    3.000162    1.492428
S       -1.065902   -1.667671    0.038839
C       -1.123784   -2.079838    1.835529
H       -0.260715   -2.715991    2.044916
H       -1.086451   -1.175723    2.443777
H       -2.045264   -2.634520    2.025323
Pd       0.664267   -0.070910   -0.149032
C        2.258974   -1.209291   -0.654537
C        3.016392    0.074055   -0.721172
H        2.051248   -1.727294   -1.591037
H        2.508620   -1.886826    0.164428
H        2.275896    0.939376   -0.426825
H        3.263346    0.354286   -1.751717
C        4.215426    0.250005    0.238648
H        3.886514   -0.075642    1.235769
C        4.650962    1.718350    0.321724
H        4.965135    2.094809   -0.659497
H        3.842332    2.362494    0.689734
H        5.498694    1.829800    1.004892
C        5.372553   -0.654159   -0.215754
H        5.725068   -0.370106   -1.214837
H        6.218285   -0.561858    0.473230
H        5.079125   -1.709337   -0.247727

37
Pd-L-c_119, G=-1435.866216 a.u.
C        4.907826    0.354030   -0.336897
C        3.718706    1.061935   -0.176207
C        2.478870    0.404576   -0.074288
C        2.506567   -0.991794   -0.142609
C        3.675711   -1.728152   -0.302441
C        4.885846   -1.040291   -0.400017
H        5.848850    0.889430   -0.412517
H        3.752845    2.146784   -0.128620
H        3.644906   -2.811310   -0.349765
H        5.807389   -1.600066   -0.525087
P        0.912433    1.351054    0.138148
C        0.901805    2.547915   -1.265037
H        0.032100    3.204903   -1.164127
H        1.807444    3.162379   -1.281091
H        0.819735    2.006678   -2.211672
C        1.206433    2.405523    1.622272
H        0.340526    3.058588    1.770335
H        1.319034    1.773649    2.507638
H        2.101083    3.025748    1.508618
Cl       0.995487   -1.961455   -0.025208
Pd      -0.821141   -0.305392    0.248017
C       -2.489422   -1.591749    0.379081
C       -3.188973   -0.322514    0.500613
H       -2.353021   -2.208282    1.266447
H       -2.566282   -2.139146   -0.560417
H       -2.308817    0.583790    0.453368
H       -3.551989   -0.114070    1.513033
C       -4.168796    0.117228   -0.605353
H       -3.707525   -0.132370   -1.570536
C       -4.440487    1.626184   -0.562371
H       -4.878411    1.923404    0.398458
H       -3.523607    2.209079   -0.714589
H       -5.146760    1.909470   -1.348642
C       -5.470221   -0.691220   -0.458440
H       -5.955622   -0.487558    0.503736
H       -6.173737   -0.415046   -1.250425
H       -5.288618   -1.769118   -0.526455

39
Pd-L-c_120, G=-1412.543559 a.u.
C        4.648067   -1.711164   -0.322971
C        3.295918   -1.925775   -0.198664
C        2.188812   -1.016080   -0.070877
C        5.368334   -0.490654   -0.362495
C        2.317357    0.422404   -0.049371
C        4.847579    0.777756   -0.282335
C        3.486188    1.156400   -0.143457
H        5.252333   -2.611596   -0.402326
H        2.998180   -2.971614   -0.195034
H        6.446911   -0.575579   -0.467504
H        5.554303    1.602187   -0.329919
C        0.783302    2.575716   -1.309293
H        0.710024    2.011074   -2.243113
H       -0.086321    3.237497   -1.242250
H        1.688197    3.191592   -1.328380
H        3.358333    2.236220   -0.105332
C        1.056828    2.500995    1.583682
H        0.192684    3.160290    1.715246
H        1.157508    1.888829    2.484423
H        1.951984    3.119818    1.464126
S        0.677170   -1.836331    0.055467
P        0.730589    1.413256    0.126134
Pd      -0.988390   -0.213288    0.255930
C       -2.589792   -1.540121    0.388963
C       -3.388104   -0.297063    0.491822
H       -2.484114   -2.156153    1.280633
H       -2.671396   -2.112186   -0.535368
H       -2.641478    0.640679    0.441662
H       -3.804805   -0.146975    1.494760
C       -4.416158   -0.001297   -0.622388
H       -3.920618   -0.198651   -1.583462
C       -4.868749    1.464109   -0.597199
H       -5.350423    1.713285    0.356567
H       -4.025843    2.151817   -0.741311
H       -5.594261    1.657937   -1.393667
C       -5.611781   -0.957537   -0.484030
H       -6.130788   -0.802355    0.469991
H       -6.334499   -0.782055   -1.287735
H       -5.300330   -2.006499   -0.532607

37
Pd-L-c_121, G=-1374.099842 a.u.
C        4.929586    0.107373   -0.366499
C        3.798592    0.903489   -0.216807
C        2.520152    0.335295   -0.091661
C        2.365574   -1.069091   -0.116552
C        3.521208   -1.863274   -0.268999
C        4.778758   -1.284564   -0.391514
H        5.912343    0.559900   -0.462259
H        3.911149    1.985807   -0.196722
H        3.416121   -2.944397   -0.289744
H        5.651015   -1.923214   -0.507766
P        1.022085    1.363152    0.106730
C        1.074926    2.555507   -1.309896
H        0.252785    3.272759   -1.214996
H        2.022093    3.104458   -1.348227
H        0.946913    2.003845   -2.245618
C        1.387830    2.459733    1.553946
H        0.568265    3.173724    1.687765
H        1.462990    1.846187    2.456279
H        2.323706    3.013575    1.422193
S        0.805701   -1.913701    0.032716
Pd      -0.758037   -0.198547    0.253897
C       -2.387314   -1.474238    0.389737
C       -3.190648   -0.218633    0.513342
H       -2.318603   -2.108968    1.272004
H       -2.511071   -2.041027   -0.533626
H       -2.467711    0.705864    0.469741
H       -3.621980   -0.098161    1.515496
C       -4.237482    0.061172   -0.585975
H       -3.745294   -0.115326   -1.553017
C       -4.720456    1.517163   -0.548952
H       -5.201935    1.748364    0.410295
H       -3.888900    2.219506   -0.685686
H       -5.452997    1.708546   -1.341275
C       -5.415762   -0.916180   -0.458072
H       -5.937676   -0.776022    0.497667
H       -6.143907   -0.755423   -1.261502
H       -5.079906   -1.957401   -0.507244

41
Pd-L-c_122, G=-1413.761668 a.u.
C        4.824825    0.591562   -0.504642
C        3.648261    1.269412   -0.189896
C        2.419158    0.594345   -0.112502
C        2.407202   -0.789764   -0.360465
C        3.581751   -1.471089   -0.700045
C        4.791162   -0.780344   -0.762483
H        5.763438    1.134412   -0.558507
H        3.689912    2.339240   -0.004339
H        3.551708   -2.533765   -0.922854
H        5.701275   -1.311838   -1.022765
P        0.856554    1.491152    0.270167
C        0.784513    2.851368   -0.975107
H       -0.089322    3.477245   -0.767657
H        1.681522    3.478112   -0.945455
H        0.677257    2.428158   -1.977726
C        1.188760    2.373362    1.857082
H        0.323573    2.996178    2.105829
H        1.334521    1.648050    2.662414
H        2.074622    3.012771    1.787759
S        0.881439   -1.774032   -0.313533
C        1.133829   -2.743101    1.231832
H        1.245118   -2.083006    2.092669
H        0.254062   -3.379059    1.351524
H        2.021040   -3.367808    1.109526
Pd      -0.827959   -0.210833    0.194132
C       -2.465412   -1.516433    0.146025
C       -3.215589   -0.275498    0.412218
H       -2.386129   -2.247430    0.949858
H       -2.552014   -1.955095   -0.848035
H       -2.420829    0.639539    0.498275
H       -3.629323   -0.237821    1.426605
C       -4.212634    0.225052   -0.655666
H       -3.716232    0.136770   -1.632187
C       -4.593055    1.693653   -0.429455
H       -5.072356    1.832886    0.547520
H       -3.716544    2.352145   -0.475158
H       -5.299741    2.030016   -1.194502
C       -5.454701   -0.681371   -0.654110
H       -5.974916   -0.634820    0.310562
H       -6.159552   -0.358819   -1.427327
H       -5.194716   -1.727431   -0.848785

31
Pd-L-c_123, G=-1451.590754 a.u.
C       -4.780855   -1.303954    0.321687
C       -5.479014   -0.074347    0.321750
C       -4.933707    1.184291    0.208932
C       -3.429681   -1.549793    0.213097
C       -3.571705    1.535322    0.068809
C       -2.293438   -0.683744    0.066953
C       -2.438957    0.745805    0.007056
H       -5.399296   -2.192275    0.422223
H       -6.559355   -0.135799    0.421699
H       -5.621800    2.024763    0.227957
H       -3.156082   -2.601509    0.242017
H       -3.389659    2.604114   -0.001876
S       -0.805682   -1.539491   -0.022721
Cl      -0.967910    1.723423   -0.175607
Pd       0.930231   -0.003843   -0.263092
C        2.489178   -1.303273   -0.344941
C        3.349499   -0.092797   -0.490322
H        2.371450   -1.952363   -1.212515
H        2.553098   -1.847768    0.598306
H        2.653752    0.850483   -0.465727
H        3.773738   -0.010628   -1.497941
C        4.399601    0.170511    0.613268
H        3.895263    0.040411    1.581179
C        4.941959    1.603051    0.532598
H        5.433226    1.787203   -0.430816
H        4.144898    2.346979    0.655228
H        5.682224    1.778500    1.319501
C        5.530159   -0.865286    0.506022
H        6.054561   -0.777601   -0.453496
H        6.265441   -0.707714    1.301716
H        5.155087   -1.891079    0.594179

35
Pd-L-c_124, G=-1429.478865 a.u.
C       -4.733864   -1.411107    0.383887
C       -5.427276   -0.211513    0.089977
C       -4.872949    1.004666   -0.231573
C       -3.381098   -1.661446    0.395699
C       -3.499803    1.337108   -0.340254
C       -2.242745   -0.824021    0.131097
C       -2.350296    0.584598   -0.163547
H       -5.361095   -2.264722    0.628567
H       -6.512273   -0.265117    0.125195
H       -5.560748    1.821607   -0.432413
H       -3.109282   -2.683448    0.648495
H       -3.325088    2.373475   -0.620564
S       -0.753971   -1.680409    0.211299
S       -0.829173    1.553410   -0.419479
C       -0.788668    2.540088    1.136402
H       -0.719837    1.886482    2.006949
H        0.104034    3.166364    1.068786
H       -1.672901    3.177978    1.193932
Pd       0.930364   -0.151285   -0.267946
C        2.508719   -1.463404   -0.251392
C        3.334658   -0.263301   -0.556609
H        2.377186   -2.203927   -1.039575
H        2.617173   -1.900668    0.741899
H        2.617204    0.675287   -0.611593
H        3.721878   -0.276891   -1.582203
C        4.413505    0.145696    0.471414
H        3.947173    0.107264    1.466177
C        4.912935    1.574050    0.219643
H        5.367711    1.665070   -0.774514
H        4.099274    2.307237    0.287773
H        5.672594    1.852749    0.956863
C        5.569942   -0.866095    0.434445
H        6.058516   -0.868825   -0.547762
H        6.327181   -0.605745    1.181242
H        5.226475   -1.885006    0.644005

29
Pd-L-c_125, G=-1413.138055 a.u.
C       -3.845746   -1.197503    0.349676
C       -2.617605   -0.574262    0.145435
C       -2.440645    0.806891   -0.013292
C       -3.635976    1.564200    0.048874
C       -4.877041    0.974530    0.251251
C       -4.994104   -0.411975    0.403633
H       -3.898142   -2.275747    0.463540
H       -3.557143    2.640847   -0.068227
H       -5.763850    1.601429    0.290837
H       -5.961950   -0.877522    0.561944
S       -0.911108    1.645200   -0.274531
Cl      -1.187245   -1.668277    0.088959
Pd       0.675928   -0.164291   -0.267608
C        2.331765   -1.445437   -0.309007
C        3.027659   -0.166940   -0.497040
H        2.256823   -2.121391   -1.159763
H        2.442397   -1.943836    0.654365
H        2.180981    0.729403   -0.531710
H        3.436461   -0.035209   -1.505447
C        3.994434    0.321656    0.599654
H        3.509837    0.131014    1.566879
C        4.274855    1.825651    0.484888
H        4.733828    2.068949   -0.482094
H        3.355174    2.414258    0.581526
H        4.965068    2.151387    1.270553
C        5.295132   -0.495369    0.534826
H        5.806991   -0.342768   -0.424036
H        5.981753   -0.186569    1.330892
H        5.103598   -1.568022    0.647535

33
Pd-L-c_126, G=-1391.030346 a.u.
C        2.490092   -0.356873   -0.369543
C        2.362849    0.972480    0.085812
C        3.534789    1.762188    0.043296
C        4.737990    1.258846   -0.435610
C        4.831195   -0.058936   -0.901530
C        3.696418   -0.863179   -0.870732
H        3.474553    2.789520    0.390175
H        5.613450    1.903194   -0.456264
H        5.767938   -0.447268   -1.289719
H        3.737515   -1.885715   -1.238561
S        1.080097   -1.480316   -0.329914
S        0.863648    1.688220    0.680508
C        1.418854   -2.386759    1.237493
H        1.502786   -1.680944    2.064707
H        0.587114   -3.074294    1.407779
H        2.347882   -2.949218    1.116922
Pd      -0.705045   -0.096565    0.253813
C       -2.329250   -1.361776   -0.046309
C       -3.103015   -0.161961    0.370929
H       -2.323290   -2.211157    0.637460
H       -2.409512   -1.655772   -1.093624
H       -2.343291    0.717543    0.634467
H       -3.588438   -0.288513    1.346518
C       -4.055083    0.475962   -0.662529
H       -3.506791    0.535200   -1.613119
C       -4.465439    1.896390   -0.252505
H       -4.995528    1.891654    0.708887
H       -3.593103    2.553297   -0.154542
H       -5.135592    2.338815   -0.997877
C       -5.284983   -0.422335   -0.865552
H       -5.860971   -0.513377    0.064611
H       -5.949779   -0.000910   -1.628082
H       -4.999287   -1.430792   -1.183968

33
Pd-L-c_127, G=-1452.798276 a.u.
C        3.653063   -1.550334   -0.380212
C        2.508349   -0.808133   -0.109551
C        2.453461    0.577881   -0.295267
C        3.601565    1.216355   -0.787727
C        4.761707    0.492073   -1.058255
C        4.787081   -0.887743   -0.853885
H        3.659209   -2.624268   -0.227670
H        3.572950    2.287389   -0.963944
H        5.639041    1.005447   -1.438108
H        5.684000   -1.459461   -1.069879
S        0.999102    1.589246    0.021618
C        1.350961    2.208262    1.721661
H        2.267326    2.801132    1.698192
H        0.509651    2.848344    1.998242
H        1.444261    1.382630    2.428554
Cl       1.097525   -1.729101    0.491523
Pd      -0.774383   -0.126537    0.325558
C       -2.419095   -1.370727    0.527580
C       -3.158785   -0.116842    0.364971
H       -2.374082   -1.830084    1.514931
H       -2.411487   -2.075515   -0.304852
H       -2.316283    0.771293    0.243494
H       -3.629767    0.231321    1.291219
C       -4.047354    0.077161   -0.882048
H       -3.489045   -0.309868   -1.745337
C       -4.366962    1.557644   -1.123941
H       -4.901893    1.992849   -0.270878
H       -3.458196    2.147756   -1.295269
H       -5.004901    1.670482   -2.005687
C       -5.329190   -0.756145   -0.709610
H       -5.909661   -0.414485    0.155938
H       -5.963463   -0.653776   -1.595873
H       -5.108425   -1.820392   -0.572820

35
Pd-L-c_128, G=-721.735539 a.u.
C        3.897528    0.432906   -0.303611
C        2.391441   -1.580641   -0.267058
C        3.623782    1.748660   -0.151511
C        1.633768    0.672328    0.029071
H        4.276984    2.607752   -0.166874
N        2.242312    1.868003    0.049304
N        2.667400   -0.219461   -0.190837
C        1.563846    3.148152    0.256609
H        1.956779    3.635206    1.152831
H        1.719570    3.794945   -0.610682
H        0.499295    2.954532    0.382719
H        3.238600   -2.243744   -0.441420
H        4.827769   -0.086126   -0.476874
N        1.185352   -1.978363   -0.131488
C        0.874206   -3.403538   -0.207542
H        0.405221   -3.714562    0.729918
H        0.159769   -3.567705   -1.018800
H        1.770523   -4.009266   -0.384171
Pd      -0.199795   -0.382104    0.197912
C       -2.034964   -1.335153    0.381101
C       -2.508625    0.044427    0.552940
H       -2.030259   -1.986752    1.254410
H       -2.292895   -1.840267   -0.550586
H       -1.522583    0.786186    0.481990
H       -2.810397    0.277251    1.580164
C       -3.463937    0.645252   -0.498243
H       -3.088150    0.350937   -1.487908
C       -3.504079    2.176848   -0.424557
H       -3.849521    2.517700    0.559405
H       -2.516608    2.617743   -0.611122
H       -4.192131    2.580492   -1.173916
C       -4.864771    0.040043   -0.306329
H       -5.274176    0.298600    0.677996
H       -5.552336    0.428709   -1.064609
H       -4.849503   -1.051804   -0.390493

31
Pd-L-c_129, G=-702.321224 a.u.
C        3.960483    0.048219   -0.324628
C        2.352182   -1.888044   -0.335708
C        3.746352    1.366832   -0.135939
C        1.699132    0.390940    0.024870
H        4.437527    2.196173   -0.129714
N        2.367699    1.547500    0.073849
N        2.696259   -0.551263   -0.224796
C        1.757812    2.857031    0.317722
H        2.181313    3.297510    1.223918
H        1.946044    3.515314   -0.534200
H        0.685270    2.716107    0.444307
O        1.190638   -2.258933   -0.218454
H        3.173077   -2.586236   -0.532264
H        4.864408   -0.510149   -0.515212
Pd      -0.196622   -0.544854    0.179112
C       -2.056562   -1.474217    0.339370
C       -2.497940   -0.105148    0.543758
H       -2.007359   -2.148925    1.193380
H       -2.275461   -1.954498   -0.614813
H       -1.446657    0.614792    0.491945
H       -2.772560    0.126828    1.578387
C       -3.409166    0.571917   -0.496915
H       -3.046420    0.279524   -1.491524
C       -3.370240    2.101308   -0.386848
H       -3.698884    2.436604    0.604634
H       -2.361623    2.495322   -0.564422
H       -4.036538    2.555498   -1.126565
C       -4.840116    0.033790   -0.318358
H       -5.237011    0.287310    0.672189
H       -5.504197    0.478721   -1.066390
H       -4.880751   -1.054563   -0.432520

31
Pd-L-c_130, G=-1025.293745 a.u.
C        3.925565    0.512903   -0.287095
C        2.608361   -1.595829   -0.299510
C        3.554324    1.797391   -0.120870
C        1.631010    0.587721    0.026154
H        4.141082    2.703640   -0.116954
N        2.159592    1.814179    0.066978
N        2.740997   -0.238902   -0.196912
C        1.400265    3.048026    0.282340
H        1.754203    3.543915    1.189855
H        1.529767    3.713440   -0.575056
H        0.348041    2.789055    0.391554
H        3.531664   -2.145177   -0.473338
H        4.891716    0.062991   -0.456921
S        1.165532   -2.384423   -0.173199
Pd      -0.206540   -0.456107    0.186857
C       -2.055013   -1.386119    0.367586
C       -2.543199   -0.005361    0.550860
H       -2.048166   -2.047126    1.233772
H       -2.307242   -1.887182   -0.567853
H       -1.588158    0.734881    0.483788
H       -2.857340    0.202196    1.580292
C       -3.520052    0.573759   -0.495698
H       -3.134010    0.302889   -1.488301
C       -3.606421    2.102287   -0.403577
H       -3.963058    2.420722    0.583842
H       -2.632487    2.575537   -0.583220
H       -4.305311    2.494372   -1.149020
C       -4.901466   -0.076472   -0.313627
H       -5.320331    0.158107    0.672709
H       -5.599480    0.299014   -1.068957
H       -4.852915   -1.166359   -0.410259

34
Pd-L-c_131, G=-704.525541 a.u.
C       -2.633597    0.371974    0.154240
C       -3.982377    0.061593    0.317432
C       -4.376623   -1.278422    0.320364
C       -3.406487   -2.263341    0.159636
C       -2.071995   -1.880423    0.000874
N       -1.691933   -0.596531   -0.002076
H       -5.421602   -1.543312    0.445831
H       -4.708097    0.859332    0.439550
H       -3.664574   -3.316737    0.155111
H       -1.287987   -2.617536   -0.127154
C       -2.152655    1.760360    0.140460
H       -2.888854    2.559766    0.263037
N       -0.906277    2.007677   -0.012281
C       -0.430278    3.385115   -0.027645
H        0.304745    3.513298    0.773402
H        0.076173    3.572475   -0.979919
H       -1.243220    4.108906    0.102882
Pd       0.268796    0.160404   -0.232167
C        1.467970   -1.475898   -0.450665
C        2.543112   -0.465010   -0.550147
H        1.200398   -2.020745   -1.356725
H        1.446671   -2.087370    0.453411
H        2.020807    0.621059   -0.445939
H        2.950339   -0.370456   -1.563006
C        3.641210   -0.441653    0.533939
H        3.143200   -0.558590    1.506514
C        4.408552    0.886615    0.532291
H        4.903732    1.057415   -0.431587
H        3.746292    1.738809    0.730236
H        5.183115    0.883934    1.305466
C        4.586442   -1.635474    0.320109
H        5.096497   -1.565705   -0.648517
H        5.355121   -1.653466    1.099445
H        4.050458   -2.590302    0.352816

32
Pd-L-c_132, G=-666.016346 a.u.
C        2.804942   -0.174069    0.173973
C        3.970722   -0.966493    0.261541
C        3.557800   -2.284277    0.058185
C        2.159451   -2.239283   -0.144899
N        1.704950   -0.978450   -0.076163
H        4.977124   -0.612352    0.448904
H        4.176290   -3.172836    0.054154
H        1.486098   -3.067295   -0.334940
C        2.574145    1.211933    0.287384
H        3.405617    1.894768    0.482805
N        1.364846    1.700574    0.160263
C        1.118324    3.124775    0.273442
H        2.049673    3.674599    0.468452
H        0.673047    3.510379   -0.651411
H        0.416039    3.327673    1.090744
Pd      -0.056917    0.236347   -0.205724
C       -1.817080    1.260666   -0.348054
C       -2.395717   -0.096827   -0.569642
H       -1.834496    1.945395   -1.197105
H       -2.087775    1.749712    0.590302
H       -1.511440   -0.890821   -0.543717
H       -2.757923   -0.243613   -1.594503
C       -3.404868   -0.629519    0.468001
H       -2.989080   -0.416491    1.462783
C       -3.602262   -2.145973    0.341956
H       -3.994337   -2.411682   -0.648469
H       -2.659518   -2.686909    0.487873
H       -4.315659   -2.511063    1.089246
C       -4.740363    0.117453    0.329864
H       -5.190086   -0.064088   -0.655057
H       -5.454640   -0.221407    1.088911
H       -4.609914    1.198895    0.445105

30
Pd-L-c_133, G=-685.103247 a.u.
C       -2.693232   -0.441697    0.190848
C       -4.041355   -0.109144    0.305003
C       -4.416863    1.228337    0.139751
C       -3.427248    2.166762   -0.131406
C       -2.091085    1.748052   -0.230300
N       -1.725862    0.475000   -0.073620
H       -5.457791    1.524014    0.221584
H       -4.777349   -0.878741    0.517526
H       -3.669048    3.215533   -0.267907
H       -1.299104    2.458979   -0.441377
C       -2.224571   -1.827032    0.350367
H       -2.964699   -2.609912    0.566207
O       -1.035825   -2.138849    0.250263
Pd       0.292242   -0.480955   -0.179093
C        2.130609   -1.358296   -0.282484
C        2.584359    0.014498   -0.543174
H        2.120314   -2.071977   -1.106572
H        2.362456   -1.798731    0.688543
H        1.576084    0.714940   -0.530143
H        2.890504    0.182096   -1.581730
C        3.509019    0.707177    0.478390
H        3.126610    0.470023    1.480564
C        3.510958    2.230491    0.299191
H        3.861694    2.512326   -0.701236
H        2.510527    2.657891    0.443006
H        4.178322    2.700924    1.027699
C        4.925396    0.122600    0.341684
H        5.340851    0.322107   -0.653600
H        5.593323    0.580457    1.078301
H        4.935893   -0.960690    0.503424

32
Pd-L-c_134, G=-686.252243 a.u.
C       -2.409518    1.535136    0.143516
H       -3.150621    2.330680    0.255827
N       -1.159789    1.796250   -0.026340
C       -0.718444    3.187244   -0.071733
H        0.016166    3.356802    0.721953
H       -0.228280    3.376917   -1.031995
H       -1.551824    3.888477    0.052660
C       -2.894542    0.184038    0.193441
C       -4.123318   -0.395321    0.354950
O       -1.941911   -0.816152    0.048017
C       -3.930101   -1.810498    0.308454
H       -5.059691    0.128285    0.491304
C       -2.599636   -2.020579    0.121615
H       -4.689034   -2.574037    0.402607
H       -1.982988   -2.900218    0.024079
Pd       0.132812    0.041393   -0.231658
C        1.453155   -1.529990   -0.443002
C        2.428758   -0.449035   -0.553008
H        1.182701   -2.081824   -1.343689
H        1.446828   -2.120247    0.474838
H        1.771404    0.610600   -0.450910
H        2.806240   -0.296024   -1.569872
C        3.510344   -0.280807    0.532036
H        3.030438   -0.456609    1.504297
C        4.111151    1.130462    0.524893
H        4.578610    1.358468   -0.440841
H        3.352308    1.896693    0.726596
H        4.883316    1.220167    1.294878
C        4.591888   -1.354048    0.314697
H        5.085779   -1.227243   -0.656262
H        5.359649   -1.272935    1.090747
H        4.175031   -2.366167    0.355120

34
Pd-L-c_135, G=-991.120653 a.u.
C       -2.675907   -0.006667    0.157436
C       -3.946513   -0.578867    0.309152
C       -4.095974   -1.963540    0.298406
C       -2.964492   -2.757858    0.134931
C       -1.726278   -2.133607   -0.012014
N       -1.571998   -0.800389   -0.002989
H       -5.078268   -2.410422    0.415581
H       -4.806179    0.070900    0.434237
H       -3.023998   -3.840437    0.119075
H       -0.826753   -2.722159   -0.141981
C       -2.508959    1.441676    0.167658
H       -3.408477    2.039167    0.293087
C       -1.076037    3.939790    0.037336
H       -0.456346    4.317293    0.857303
H       -0.684139    4.348800   -0.899746
H       -2.107316    4.274398    0.177041
P       -0.979908    2.101879   -0.008774
Pd       0.363834    0.119202   -0.236529
C        1.604249   -1.526420   -0.450374
C        2.647424   -0.493947   -0.554769
H        1.323516   -2.067385   -1.353912
H        1.575522   -2.121041    0.463826
H        2.095457    0.589759   -0.456486
H        3.046667   -0.388322   -1.569809
C        3.742218   -0.429025    0.531337
H        3.246112   -0.555919    1.503532
C        4.467758    0.922481    0.522473
H        4.958806    1.102783   -0.441754
H        3.779500    1.754748    0.715439
H        5.241090    0.946906    1.296390
C        4.723984   -1.594690    0.324615
H        5.231575   -1.515831   -0.644534
H        5.492754   -1.582482    1.103905
H        4.217891   -2.565448    0.364557

30
Pd-L-c_136, G=-1008.081449 a.u.
C       -2.731305   -0.202282    0.162454
C       -4.040319    0.286499    0.262520
C       -4.269332    1.657512    0.122898
C       -3.181736    2.490435   -0.111852
C       -1.897819    1.928020   -0.199683
N       -1.669044    0.621737   -0.067549
H       -5.274917    2.058827    0.196479
H       -4.860621   -0.399989    0.446199
H       -3.304769    3.561967   -0.228141
H       -1.032040    2.555966   -0.382552
C       -2.468328   -1.621563    0.302093
H       -3.324951   -2.269332    0.485947
S       -0.984036   -2.328679    0.204000
Pd       0.310661   -0.406595   -0.190008
C        2.171987   -1.229593   -0.328068
C        2.640085    0.164831   -0.553946
H        2.208600   -1.920120   -1.171041
H        2.441778   -1.694327    0.621886
H        1.691441    0.871966   -0.514413
H        2.969278    0.331643   -1.586228
C        3.612737    0.775613    0.480052
H        3.218643    0.539521    1.478574
C        3.697791    2.300152    0.334878
H        4.063366    2.584150   -0.659671
H        2.721753    2.778105    0.487818
H        4.389276    2.718972    1.072631
C        4.995147    0.119877    0.331365
H        5.422157    0.321390   -0.658757
H        5.686958    0.520744    1.079216
H        4.948059   -0.966423    0.464972

28
Pd-L-c_137, G=-646.611648 a.u.
C        2.843433   -0.185110   -0.212604
C        4.073481    0.520999   -0.276713
C        3.768912    1.848061   -0.008144
C        2.364925    1.903629    0.210226
N        1.809602    0.697113    0.089651
H        5.046018    0.096369   -0.492598
H        4.453333    2.685874    0.031155
H        1.765123    2.775293    0.446732
C        2.507104   -1.530895   -0.387492
H        3.285484   -2.267146   -0.626278
O        1.316665   -1.971730   -0.283726
Pd      -0.029379   -0.404935    0.178341
C       -1.806587   -1.398149    0.270880
C       -2.338583   -0.046603    0.558841
H       -1.799539   -2.124857    1.083321
H       -2.055720   -1.834588   -0.697815
H       -1.404131    0.720200    0.576391
H       -2.686596    0.072322    1.591816
C       -3.310217    0.590449   -0.453926
H       -2.901559    0.404161   -1.456647
C       -3.428849    2.106939   -0.253106
H       -3.810332    2.343901    0.748610
H       -2.459017    2.604879   -0.371887
H       -4.119890    2.543773   -0.982405
C       -4.682635   -0.093745   -0.353345
H       -5.125548    0.060116    0.639215
H       -5.375555    0.320305   -1.094465
H       -4.607074   -1.172980   -0.524301

28
Pd-L-c_138, G=-969.602467 a.u.
C        2.884613    0.101670   -0.180681
C        4.025242    0.968960   -0.239974
C        3.556894    2.245799   -0.019399
C        2.142529    2.125527    0.168850
N        1.740877    0.864649    0.074663
H        5.045989    0.658147   -0.423311
H        4.126163    3.165836    0.009730
H        1.436724    2.924702    0.366450
C        2.787179   -1.266434   -0.329306
H        3.688351   -1.844834   -0.527058
S        1.325094   -2.139429   -0.223252
Pd      -0.075460   -0.295583    0.196333
C       -1.859146   -1.266629    0.330766
C       -2.464543    0.085844    0.570684
H       -1.878021   -1.965221    1.168195
H       -2.124701   -1.747389   -0.613153
H       -1.609921    0.879772    0.554655
H       -2.841159    0.196965    1.595530
C       -3.493431    0.591975   -0.462204
H       -3.066696    0.412559   -1.459305
C       -3.749662    2.097331   -0.311215
H       -4.155390    2.330559    0.681911
H       -2.827644    2.676789   -0.442683
H       -4.473483    2.448625   -1.055212
C       -4.800233   -0.207035   -0.344286
H       -5.262083   -0.057586    0.640459
H       -5.522760    0.115131   -1.102872
H       -4.628495   -1.280941   -0.474670

28
Pd-L-c_139, G=-666.842166 a.u.
C       -2.990937   -0.273858    0.213275
C       -4.250840    0.280060    0.283484
C       -4.104373    1.669088    0.033729
C       -2.769314    1.886162   -0.174105
O       -2.071686    0.724055   -0.070556
H       -5.168951   -0.253884    0.490016
H       -4.884463    2.416549    0.009689
H       -2.187618    2.768576   -0.395947
C       -2.474203   -1.593713    0.363564
H       -3.188118   -2.395544    0.589259
O       -1.266361   -1.883314    0.253312
Pd       0.135056   -0.339218   -0.187349
C        1.881985   -1.345798   -0.263954
C        2.470492   -0.019491   -0.549532
H        1.812329   -2.074085   -1.072597
H        2.065541   -1.787087    0.717234
H        1.556751    0.762356   -0.555240
H        2.806191    0.081466   -1.587812
C        3.466246    0.579358    0.466918
H        3.050560    0.412838    1.470206
C        3.646876    2.087253    0.252011
H        4.036801    2.301872   -0.750476
H        2.702228    2.631962    0.374582
H        4.358476    2.493746    0.977009
C        4.804223   -0.171221    0.357035
H        5.247932   -0.044459   -0.637903
H        5.515727    0.221382    1.090328
H        4.687473   -1.244611    0.543118

28
Pd-L-c_140, G=-989.810615 a.u.
C       -2.480505   -1.973662    0.115193
C       -3.831398   -1.879729    0.298804
C       -4.135039   -0.495908    0.350179
C       -2.948799    0.196787    0.194638
O       -1.918836   -0.731477    0.048450
H       -1.800109   -2.805791    0.016834
H       -4.521817   -2.706605    0.386122
H       -5.109562   -0.046017    0.485188
C       -2.630052    1.569951    0.160018
H       -3.475221    2.247519    0.279800
S       -1.120062    2.229249   -0.042810
Pd       0.184138    0.133979   -0.237893
C        1.496743   -1.477990   -0.431833
C        2.473106   -0.406768   -0.552079
H        1.207111   -2.028450   -1.327044
H        1.471267   -2.050160    0.496703
H        1.813981    0.668066   -0.462923
H        2.845569   -0.258479   -1.571543
C        3.549976   -0.217740    0.534017
H        3.069198   -0.387711    1.506800
C        4.139728    1.198197    0.513022
H        4.606164    1.419958   -0.454578
H        3.375723    1.960754    0.707446
H        4.910880    1.299600    1.282437
C        4.639398   -1.285858    0.327554
H        5.133024   -1.165520   -0.644263
H        5.405760   -1.189288    1.103159
H        4.230420   -2.300755    0.379218

39
Pd-L-c_141, G=-836.824414 a.u.
C       -3.281478    1.042801    0.149691
C       -2.092449   -1.149476    0.103799
C       -3.332849   -1.769317    0.273304
C       -4.514181   -0.993367    0.377254
C       -4.527500    0.384311    0.321031
C       -2.817455    2.339345    0.041593
C       -0.987212    0.991232   -0.112852
H       -3.386767   -2.848881    0.324551
H       -5.456083   -1.521038    0.508122
H       -5.442087    0.959490    0.402345
H       -3.343772    3.280170    0.062307
N       -1.435827    2.266824   -0.114820
N       -2.125634    0.252250    0.049659
C       -0.580305    3.432448   -0.264843
H       -0.863851    3.999742   -1.157349
H       -0.665171    4.081454    0.612856
H        0.450234    3.090765   -0.365128
N       -0.865653   -1.669532   -0.017416
C       -0.746989   -3.114201    0.026834
H        0.299609   -3.396786   -0.086552
H       -1.109914   -3.526177    0.982682
H       -1.320084   -3.597052   -0.781518
Pd       0.663568   -0.290601   -0.248970
C        2.361100   -1.471468   -0.388288
C        3.029899   -0.153307   -0.509661
H        2.348917   -2.104667   -1.275485
H        2.545220   -2.026069    0.533520
H        2.189916    0.712148   -0.466400
H        3.435237    0.035595   -1.511333
C        4.027174    0.260766    0.590979
H        3.563014    0.014733    1.556175
C        4.317388    1.767245    0.564847
H        4.760416    2.067251   -0.393970
H        3.402408    2.353945    0.712497
H        5.022538    2.044930    1.356388
C        5.322641   -0.554082    0.453889
H        5.819109   -0.341849   -0.502132
H        6.026094   -0.304318    1.256569
H        5.123998   -1.630143    0.497044

43
Pd-L-c_142, G=-876.498291 a.u.
C       -3.169391    1.290823    0.131656
C       -2.198286   -0.962359    0.123484
C       -3.441006   -1.487755    0.285961
C       -4.591225   -0.629833    0.376820
C       -4.466140    0.727971    0.302161
C       -2.625518    2.548113    0.013532
C       -0.884097    1.086007   -0.114557
H       -3.571655   -2.562041    0.347736
H       -5.568164   -1.082617    0.506343
H       -5.326109    1.384990    0.368839
H       -3.095224    3.519040    0.021772
N       -1.258501    2.386461   -0.132036
N       -2.065888    0.414619    0.048016
C       -0.330550    3.505810   -0.291341
H       -0.574392    4.064087   -1.199017
H       -0.397750    4.169112    0.574870
H        0.679795    3.106100   -0.368657
N       -0.947168   -1.704089    0.015064
C       -0.705931   -2.500037    1.258882
H       -1.494781   -3.247850    1.404110
H        0.255095   -3.007590    1.166074
H       -0.679775   -1.827715    2.117890
C       -0.981578   -2.609394   -1.175758
H       -0.018625   -3.115470   -1.255660
H       -1.774692   -3.359898   -1.074188
H       -1.155217   -2.016083   -2.074890
Pd       0.722429   -0.244687   -0.240254
C        2.421126   -1.457471   -0.386546
C        3.074438   -0.153144   -0.510926
H        2.364360   -2.085101   -1.275710
H        2.582598   -2.008921    0.540801
H        2.181916    0.719640   -0.453275
H        3.434271    0.065052   -1.522511
C        4.058427    0.306409    0.583048
H        3.616085    0.041766    1.553376
C        4.290028    1.822340    0.547128
H        4.706303    2.137132   -0.417967
H        3.359150    2.378428    0.715381
H        4.998466    2.122308    1.325641
C        5.380329   -0.463430    0.421172
H        5.851581   -0.238822   -0.543642
H        6.084322   -0.176857    1.209326
H        5.227869   -1.546348    0.479455

35
Pd-L-c_143, G=-817.430788 a.u.
C       -3.339825    0.758813    0.159729
C       -2.034669   -1.372004    0.103533
C       -3.229741   -2.056102    0.275557
C       -4.454931   -1.346906    0.387232
C       -4.544156    0.027133    0.334773
C       -2.944628    2.078293    0.052435
C       -1.045134    0.828485   -0.112856
H       -3.200920   -3.137841    0.321217
H       -5.365747   -1.925636    0.520721
H       -5.490250    0.548332    0.421891
H       -3.517943    2.991230    0.077231
N       -1.561687    2.077321   -0.109951
N       -2.144158    0.028738    0.053022
C       -0.768183    3.286635   -0.261678
H       -1.084559    3.838816   -1.152458
H       -0.883920    3.928892    0.617284
H        0.278100    2.998528   -0.366103
O       -0.846482   -1.859244   -0.015122
Pd       0.649584   -0.396206   -0.255597
C        2.339265   -1.592672   -0.395050
C        2.993299   -0.281475   -0.512608
H        2.281957   -2.220793   -1.282726
H        2.483621   -2.147438    0.532326
H        2.119612    0.590607   -0.477819
H        3.389485   -0.074228   -1.513727
C        3.965402    0.162793    0.597082
H        3.499704   -0.095824    1.557852
C        4.215069    1.676432    0.571434
H        4.656501    1.987738   -0.384424
H        3.284067    2.238576    0.713217
H        4.907562    1.971746    1.367488
C        5.282983   -0.618412    0.469796
H        5.779504   -0.396853   -0.483936
H        5.973875   -0.345795    1.275749
H        5.112771   -1.699130    0.516905

43
Pd-L-c_144, G=-1163.153198 a.u.
C       -3.140325    1.556621    0.125960
C       -2.356816   -0.773816    0.129792
C       -3.645573   -1.187623    0.286687
C       -4.723456   -0.240493    0.368675
C       -4.480114    1.101551    0.290233
C       -2.504669    2.770075    0.008960
C       -0.877170    1.178086   -0.106260
H       -3.865867   -2.248247    0.350726
H       -5.736751   -0.606572    0.493687
H       -5.281580    1.829869    0.349721
H       -2.900341    3.773621    0.012730
N       -1.154854    2.505316   -0.128110
N       -2.110554    0.596840    0.050896
C       -0.147601    3.554495   -0.282432
H       -0.348721    4.132003   -1.188534
H       -0.167159    4.218055    0.585993
H        0.832033    3.084275   -0.360167
C       -0.807924   -2.843479    1.501472
H       -1.715439   -3.452548    1.566189
H        0.062747   -3.505246    1.460648
H       -0.727383   -2.216124    2.392967
C       -1.125774   -2.945963   -1.396411
H       -0.262673   -3.611147   -1.497796
H       -2.022186   -3.549624   -1.221066
H       -1.243057   -2.383167   -2.326118
P       -0.821980   -1.783592   -0.002693
Pd       0.766467   -0.158925   -0.235372
C        2.484242   -1.319251   -0.378224
C        3.186572   -0.007896   -0.509872
H        2.476505   -1.960708   -1.259199
H        2.675756   -1.872467    0.542530
H        2.392558    0.863697   -0.446158
H        3.577841    0.151588   -1.521787
C        4.228458    0.356101    0.572094
H        3.772687    0.139389    1.548977
C        4.590985    1.845885    0.524606
H        5.028323    2.116182   -0.444716
H        3.712161    2.482309    0.689871
H        5.325920    2.091369    1.298037
C        5.476563   -0.525637    0.410258
H        5.961987   -0.344492   -0.556869
H        6.206994   -0.303103    1.195232
H        5.231315   -1.591523    0.469854

35
Pd-L-c_145, G=-1140.423438 a.u.
C       -3.300574    1.042575    0.134731
C       -2.301509   -1.221188    0.128719
C       -3.567096   -1.735755    0.293648
C       -4.704260   -0.881805    0.380483
C       -4.595298    0.483971    0.304682
C       -2.761823    2.304456    0.015583
C       -1.011846    0.844045   -0.110313
H       -3.686292   -2.811135    0.356422
H       -5.683103   -1.335008    0.510391
H       -5.457749    1.137672    0.369939
H       -3.233386    3.274325    0.022060
N       -1.391642    2.145011   -0.129321
N       -2.196214    0.168882    0.053006
C       -0.468195    3.258657   -0.286558
H       -0.715354    3.830433   -1.186580
H       -0.520537    3.918952    0.584835
H        0.540880    2.856595   -0.377874
S       -0.820919   -2.142838    0.004312
Pd       0.688710   -0.365089   -0.242557
C        2.431029   -1.480966   -0.378670
C        3.093570   -0.150444   -0.505276
H        2.436248   -2.120231   -1.260914
H        2.625313   -2.030766    0.543382
H        2.264914    0.694291   -0.463203
H        3.506206    0.022559   -1.507470
C        4.099345    0.252969    0.593062
H        3.632299    0.019161    1.560176
C        4.408595    1.755474    0.557471
H        4.855399    2.043662   -0.403224
H        3.500956    2.355058    0.700362
H        5.116850    2.030402    1.347345
C        5.384546   -0.578650    0.463029
H        5.885775   -0.376652   -0.492763
H        6.089491   -0.335202    1.266440
H        5.172239   -1.651914    0.509970

39
Pd-L-c_146, G=-1180.077881 a.u.
C       -3.197224    1.305846    0.111493
C       -2.364195   -0.985307   -0.093589
C       -3.643458   -1.448234   -0.075792
C       -4.745136   -0.537086    0.063721
C       -4.530649    0.809054    0.155843
C       -2.589707    2.538404    0.149136
C       -0.914427    1.006626   -0.054839
H       -3.828913   -2.512523   -0.170526
H       -5.753619   -0.935164    0.086552
H       -5.351551    1.510908    0.254028
H       -3.014145    3.526518    0.234275
N       -1.229101    2.321491    0.047679
N       -2.134578    0.382657   -0.009271
C       -0.247088    3.405859    0.036143
H       -0.406509    4.042107   -0.838408
H       -0.345575    4.003103    0.946153
H        0.749396    2.968366   -0.007397
S       -0.903370   -2.012301   -0.272498
C       -0.801717   -2.784491    1.400252
H       -1.670894   -3.429390    1.541758
H        0.107527   -3.389846    1.400848
H       -0.748961   -2.021635    2.177197
Pd       0.743461   -0.276047   -0.303060
C        2.483581   -1.398526   -0.578690
C        3.111926   -0.066720   -0.587308
H        2.426983   -1.943384   -1.520029
H        2.674802   -2.031626    0.288866
H        2.231946    0.762679   -0.425312
H        3.456663    0.239276   -1.581582
C        4.126435    0.280264    0.523318
H        3.704488   -0.075036    1.473890
C        4.360974    1.792487    0.626804
H        4.756136    2.197567   -0.313091
H        3.435497    2.330922    0.867765
H        5.087236    2.017327    1.414219
C        5.441692   -0.471530    0.259964
H        5.892767   -0.154960   -0.688536
H        6.163661   -0.264195    1.056649
H        5.287468   -1.554961    0.215824

34
Pd-L-c_147, G=-1184.947087 a.u.
C       -4.761440   -1.071320    0.364957
C       -3.477981   -1.615627    0.285237
C       -2.271573   -0.938678    0.115300
C       -5.181975    0.262173    0.298491
C       -2.020733    0.425664   -0.017721
C       -4.408947    1.408777    0.132210
C       -3.021964    1.509810   -0.009033
H       -5.553129   -1.804069    0.499528
H       -3.411336   -2.696357    0.365010
H       -6.252894    0.421403    0.388411
H       -4.950043    2.352341    0.108143
C       -0.945261    2.311614   -0.274106
H       -0.081216    2.949230   -0.409929
C       -2.274960    2.693917   -0.176824
H       -2.667567    3.700508   -0.220837
N       -0.784591    0.959647   -0.179670
Cl      -0.839943   -2.006910    0.062041
Pd       0.960002   -0.307554   -0.249792
C        2.704444   -1.401793   -0.338393
C        3.315845   -0.078661   -0.491460
H        2.656540   -2.056617   -1.208704
H        2.845472   -1.921020    0.610862
H        2.388374    0.731726   -0.469400
H        3.681339    0.118584   -1.505355
C        4.262880    0.446496    0.607092
H        3.813325    0.191554    1.576451
C        4.434664    1.968598    0.528478
H        4.855200    2.271272   -0.438420
H        3.480489    2.492623    0.665068
H        5.117433    2.317311    1.309297
C        5.613957   -0.279076    0.484701
H        6.091119   -0.065826   -0.479588
H        6.293989    0.058346    1.273486
H        5.502275   -1.364936    0.575799

34
Pd-L-c_148, G=-1184.984147 a.u.
C       -3.496600   -1.765582    0.311884
C       -2.288769   -1.132911    0.139963
C       -2.171115    0.276464    0.025071
C       -3.384626    1.034836    0.095468
C       -4.627175    0.372904    0.273436
C       -4.682181   -0.997345    0.379478
H       -3.540607   -2.846413    0.394917
C       -3.286722    2.444458   -0.019085
H       -5.533623    0.968566    0.323998
H       -5.631595   -1.504393    0.515383
C       -2.056189    3.033851   -0.191326
C       -0.913795    2.212195   -0.249124
H       -4.191732    3.043357    0.030754
H       -1.946336    4.108612   -0.283039
H        0.067579    2.654486   -0.384559
N       -0.953826    0.887315   -0.146228
Cl      -0.827229   -2.143692    0.059887
Pd       0.846975   -0.368328   -0.243231
C        2.621388   -1.400357   -0.359116
C        3.197909   -0.057265   -0.502907
H        2.586297   -2.047494   -1.235769
H        2.786173   -1.926061    0.582733
H        2.255452    0.722851   -0.462939
H        3.552466    0.156318   -1.517446
C        4.144915    0.474153    0.593060
H        3.709697    0.199580    1.563644
C        4.284264    2.000229    0.529443
H        4.689189    2.322329   -0.437817
H        3.320553    2.502803    0.680942
H        4.966551    2.355198    1.307806
C        5.509459   -0.221789    0.450803
H        5.973708    0.012033   -0.515006
H        6.189265    0.120507    1.237622
H        5.421202   -1.310678    0.530639

34
Pd-L-c_149, G=-824.582284 a.u.
C       -4.622450   -1.410198    0.366870
C       -3.299453   -1.842369    0.270474
C       -2.175074   -1.047382    0.102438
C       -5.152677   -0.112061    0.321917
C       -2.042371    0.329957   -0.012487
C       -4.488026    1.102530    0.166931
C       -3.114412    1.329206    0.016721
H       -5.351564   -2.205741    0.496585
H       -3.108643   -2.909833    0.330905
H       -6.232576   -0.048140    0.421878
H       -5.113541    1.992685    0.161083
C       -1.097275    2.279182   -0.251046
H       -0.281666    2.978337   -0.383902
C       -2.452122    2.565296   -0.140620
H       -2.912534    3.543259   -0.169698
N       -0.841804    0.940896   -0.174916
F       -0.987357   -1.740048    0.037681
Pd       0.911593   -0.307707   -0.256835
C        2.599071   -1.497188   -0.339883
C        3.271068   -0.215607   -0.489923
H        2.493952   -2.143947   -1.211649
H        2.688048   -2.020029    0.613980
H        2.347495    0.643253   -0.470513
H        3.633198   -0.017884   -1.504648
C        4.220642    0.291473    0.612155
H        3.764377    0.042366    1.579596
C        4.424435    1.809895    0.537231
H        4.852236    2.106119   -0.428403
H        3.481735    2.353673    0.675024
H        5.114080    2.140800    1.319586
C        5.556648   -0.463063    0.487642
H        6.038794   -0.258242   -0.475869
H        6.242312   -0.139719    1.277393
H        5.421859   -1.546311    0.577801

34
Pd-L-c_150, G=-824.616517 a.u.
C       -3.259337   -2.041866    0.300397
C       -2.145251   -1.269463    0.128265
C       -2.175291    0.138515    0.029662
C       -3.454164    0.769567    0.117148
C       -4.615789   -0.027520    0.296335
C       -4.519129   -1.398647    0.385594
H       -3.168045   -3.120553    0.368491
C       -3.482476    2.183812    0.016487
H       -5.582527    0.462247    0.361567
H       -5.409115   -2.003688    0.522245
C       -2.308027    2.880671   -0.157714
C       -1.091703    2.170787   -0.232689
H       -4.434857    2.702818    0.077889
H       -2.297573    3.961929   -0.238662
H       -0.155559    2.701818   -0.370235
N       -1.013809    0.847823   -0.143292
F       -0.909958   -1.882837    0.042565
Pd       0.802960   -0.371929   -0.248360
C        2.530982   -1.488718   -0.357281
C        3.154608   -0.179858   -0.503246
H        2.443606   -2.132782   -1.232938
H        2.650263   -2.015891    0.590831
H        2.203569    0.640782   -0.468178
H        3.501649    0.036543   -1.519448
C        4.097757    0.349245    0.594024
H        3.659607    0.077541    1.563768
C        4.250057    1.874120    0.529311
H        4.658207    2.192245   -0.437839
H        3.290962    2.385052    0.680839
H        4.935502    2.222283    1.307797
C        5.456768   -0.359408    0.450888
H        5.922801   -0.131109   -0.515258
H        6.138693   -0.019987    1.237055
H        5.358885   -1.447174    0.533506

36
Pd-L-c_151, G=-780.675955 a.u.
C       -3.420063    1.751897    0.148585
C       -2.119263    1.085747    0.023003
C       -4.550328    1.006929    0.289534
C       -2.167992   -0.367716    0.063319
C       -3.375707   -1.135859    0.212692
C       -4.552644   -0.452195    0.324344
C       -2.932508   -2.521495    0.196135
H       -3.550853   -3.403906    0.283976
C       -1.577476   -2.481733    0.047121
H       -5.507849    1.510076    0.381885
H       -5.504339   -0.964205    0.439558
H       -0.870774   -3.296906   -0.011543
N       -1.113284   -1.146948   -0.034101
H       -3.484596    2.832789    0.129963
C       -0.684784    3.028455   -0.182808
H        0.014489    3.291228    0.619553
H       -0.181776    3.246784   -1.132167
H       -1.579681    3.649822   -0.098289
N       -0.932064    1.600483   -0.119120
Pd       0.636681   -0.033758   -0.256030
C        2.131659   -1.403801   -0.396453
C        3.004630   -0.211315   -0.515436
H        1.986186   -2.019369   -1.284430
H        2.198879   -1.979357    0.528292
H        2.295427    0.756937   -0.459546
H        3.413061   -0.083005   -1.524212
C        4.058106    0.040716    0.584588
H        3.566854   -0.128966    1.552855
C        4.579410    1.482821    0.545145
H        5.058423    1.705296   -0.416368
H        3.773043    2.210856    0.699820
H        5.324633    1.643913    1.330317
C        5.203027   -0.973956    0.431344
H        5.714166   -0.848839   -0.531153
H        5.945435   -0.829199    1.222821
H        4.842988   -2.006786    0.491918

38
Pd-L-c_152, G=-819.599620 a.u.
C       -4.452828   -1.286234    0.357190
C       -3.140380   -1.688956    0.244050
C       -1.943584   -0.909489    0.070963
C       -5.060100   -0.003397    0.342651
C       -1.979859    0.527060   -0.013102
C       -4.441519    1.218124    0.202915
C       -3.062275    1.469767    0.042550
H       -5.157751   -2.107839    0.481343
H       -6.141540    0.003712    0.455794
H       -5.083308    2.098278    0.216330
C       -1.091150    2.523937   -0.230508
H       -0.295124    3.246836   -0.359869
C       -2.449646    2.748386   -0.101090
H       -2.959159    3.703471   -0.106730
N       -0.808483    1.187277   -0.177464
N       -0.735140   -1.473244   -0.021756
C       -0.582014   -2.918083    0.048688
H       -0.938400   -3.324333    1.007534
H       -1.126021   -3.430189   -0.759502
H        0.473147   -3.169678   -0.048377
H       -2.991253   -2.761742    0.293843
Pd       0.833326   -0.155730   -0.264628
C        2.502714   -1.325161   -0.357866
C        3.209925   -0.018772   -0.502278
H        2.505298   -1.981271   -1.229709
H        2.682169   -1.865207    0.574659
H        2.397895    0.847945   -0.489207
H        3.636014    0.127999   -1.502394
C        4.207790    0.387831    0.600959
H        3.725367    0.178854    1.566066
C        4.542040    1.884305    0.542453
H        5.005114    2.147841   -0.417479
H        3.643341    2.501074    0.664046
H        5.245628    2.159851    1.336063
C        5.479022   -0.468873    0.498071
H        5.992607   -0.293667   -0.456331
H        6.180292   -0.221457    1.303222
H        5.249240   -1.537771    0.564241

38
Pd-L-c_153, G=-819.621223 a.u.
C       -3.143054   -1.880895    0.273235
C       -1.967564   -1.120634    0.098514
C       -2.135830    0.316288    0.029682
C       -3.426581    0.923148    0.134381
C       -4.569321    0.106465    0.309526
C       -4.401920   -1.265699    0.374176
H       -3.080723   -2.961149    0.331589
C       -3.474786    2.338126    0.053004
H       -5.551187    0.563164    0.389490
H       -5.274360   -1.901681    0.508336
C       -2.318620    3.068527   -0.119514
C       -1.090186    2.386917   -0.213147
H       -4.438288    2.836905    0.128519
H       -2.337734    4.151940   -0.184237
H       -0.158115    2.927216   -0.349777
N       -1.007391    1.062887   -0.140459
N       -0.715102   -1.617597   -0.008573
C       -0.529175   -3.051344    0.055069
H       -1.073457   -3.573788   -0.749932
H        0.529570   -3.290840   -0.047567
H       -0.879161   -3.470351    1.013808
Pd       0.738602   -0.217899   -0.252620
C        2.456075   -1.293448   -0.369519
C        3.123073    0.039761   -0.515927
H        2.476781   -1.946981   -1.242920
H        2.666268   -1.831571    0.557621
H        2.290954    0.871960   -0.487341
H        3.537439    0.197727   -1.519553
C        4.126289    0.461560    0.576848
H        3.660344    0.238508    1.547000
C        4.428049    1.965062    0.520857
H        4.873477    2.242573   -0.443497
H        3.517814    2.562269    0.655955
H        5.134948    2.253201    1.307056
C        5.414509   -0.366762    0.455913
H        5.913837   -0.175589   -0.503008
H        6.119067   -0.108974    1.254933
H        5.208531   -1.440642    0.518689

42
Pd-L-c_154, G=-859.260117 a.u.
C       -4.541488   -1.036044    0.365561
C       -3.224840   -1.489500    0.262488
C       -2.039929   -0.763472    0.090446
C       -5.061330    0.263617    0.327405
C       -1.937359    0.624853   -0.017270
C       -4.374068    1.463835    0.172151
C       -2.997754    1.650607    0.018126
H       -5.280270   -1.823167    0.496424
H       -3.116932   -2.567672    0.326640
H       -6.139964    0.341788    0.432340
H       -4.976862    2.369635    0.169606
N       -0.737995    1.237026   -0.183054
C       -0.970880    2.574540   -0.254873
H       -0.146170    3.263221   -0.388975
N       -0.765610   -1.518465    0.011820
C       -0.530384   -2.284124    1.275271
H       -0.521829   -1.592452    2.119282
H       -1.303905   -3.044793    1.435212
H        0.438945   -2.778955    1.203675
C       -0.778681   -2.447065   -1.161139
H       -0.948757   -1.872690   -2.073295
H        0.191741   -2.941333   -1.221117
H       -1.558632   -3.211370   -1.060727
C       -2.322905    2.877384   -0.138265
H       -2.772274    3.860691   -0.162665
Pd       0.907415   -0.112219   -0.255285
C        2.588993   -1.285099   -0.344297
C        3.262550    0.019151   -0.501563
H        2.561084   -1.944077   -1.212978
H        2.753967   -1.812123    0.597502
H        2.398630    0.876151   -0.477919
H        3.645377    0.188821   -1.514210
C        4.249434    0.484845    0.588898
H        3.791100    0.260086    1.562062
C        4.513412    1.993860    0.508934
H        4.948632    2.269268   -0.459763
H        3.592648    2.574566    0.645986
H        5.218079    2.303074    1.287259
C        5.554290   -0.319173    0.464042
H        6.040564   -0.133101   -0.501510
H        6.256612   -0.026032    1.251198
H        5.378017   -1.396702    0.552216

42
Pd-L-c_155, G=-859.301158 a.u.
C       -3.243519   -1.644322    0.297232
C       -2.059999   -0.955637    0.118358
C       -2.083186    0.463009    0.025869
C       -3.332061    1.151933    0.118737
C       -4.525664    0.409269    0.302793
C       -4.478945   -0.962994    0.390257
H       -3.241816   -2.727266    0.369129
C       -3.314100    2.566880    0.020146
H       -5.471232    0.938817    0.372868
H       -5.389583   -1.536083    0.531032
C       -2.119794    3.225616   -0.158879
C       -0.932070    2.469476   -0.239559
H       -4.249550    3.115341    0.087338
H       -2.071810    4.305967   -0.238691
H        0.024550    2.962709   -0.380411
N       -0.906933    1.146380   -0.151360
N       -0.768799   -1.661366    0.018353
C       -0.497916   -2.437049    1.268075
H       -1.257463   -3.213145    1.420418
H        0.480528   -2.911996    1.182819
H       -0.499908   -1.757914    2.122008
C       -0.767458   -2.581469   -1.161081
H        0.211666   -3.056775   -1.236341
H       -1.533040   -3.359012   -1.052049
H       -0.963674   -2.006655   -2.067470
Pd       0.797727   -0.179159   -0.246878
C        2.524762   -1.272913   -0.359790
C        3.151285    0.058510   -0.513445
H        2.516236   -1.927005   -1.232451
H        2.718269   -1.800251    0.576309
H        2.262552    0.878415   -0.474652
H        3.521582    0.244892   -1.527915
C        4.134900    0.544826    0.571321
H        3.692575    0.300315    1.547182
C        4.353308    2.061481    0.499176
H        4.770743    2.356362   -0.471599
H        3.416962    2.613824    0.649210
H        5.055574    2.386915    1.273006
C        5.461716   -0.219236    0.429496
H        5.933707   -0.012446   -0.538919
H        6.162033    0.088977    1.212624
H        5.318237   -1.302057    0.511775

32
Pd-L-c_156, G=-761.258930 a.u.
C        3.401560   -2.004920    0.076040
C        2.115562   -1.287712   -0.026952
C        4.549724   -1.297458    0.236046
C        2.211608    0.164782    0.057219
C        3.433924    0.891206    0.225880
C        4.590324    0.170774    0.314444
C        3.021275    2.291455    0.251055
H        3.659386    3.157327    0.363518
C        1.663307    2.289444    0.103625
H        5.497079   -1.822422    0.311938
H        5.557618    0.649570    0.442827
H        0.976703    3.122784    0.070688
N        1.171113    0.969284   -0.015474
H        3.389815   -3.088156    0.019871
O        1.007732   -1.827835   -0.175010
Pd      -0.613294   -0.089609   -0.269533
C       -2.101678    1.275999   -0.368949
C       -2.983566    0.091210   -0.522886
H       -1.948252    1.916494   -1.238126
H       -2.160095    1.823271    0.573656
H       -2.285260   -0.874753   -0.499628
H       -3.394901    0.001966   -1.534785
C       -4.036916   -0.183825    0.573152
H       -3.540566   -0.050739    1.544570
C       -4.570249   -1.619540    0.487080
H       -5.053933   -1.805528   -0.479722
H       -3.770369   -2.359214    0.615463
H       -5.314962   -1.798416    1.268754
C       -5.171338    0.847143    0.455082
H       -5.685856    0.758392   -0.509571
H       -5.913299    0.683167    1.243059
H       -4.802438    1.874632    0.549390

34
Pd-L-c_157, G=-800.204740 a.u.
C       -4.365204   -1.605654    0.366671
C       -3.030574   -1.922914    0.244111
C       -1.900992   -1.059325    0.068958
C       -5.038473   -0.355415    0.359622
C       -2.007385    0.360916   -0.008653
C       -4.498822    0.905320    0.222266
C       -3.139656    1.247778    0.055632
H       -5.022593   -2.465168    0.491051
H       -2.761928   -2.975638    0.281644
H       -6.118139   -0.409235    0.478210
H       -5.197482    1.740701    0.243761
C       -1.220134    2.392442   -0.222327
H       -0.465907    3.159136   -0.352219
C       -2.592760    2.550702   -0.085829
H       -3.144771    3.481876   -0.086423
O       -0.734375   -1.609542   -0.021880
N       -0.864402    1.078740   -0.176330
Pd       0.817366   -0.239611   -0.272286
C        2.446756   -1.457534   -0.363511
C        3.172627   -0.172475   -0.503524
H        2.397680   -2.108535   -1.236394
H        2.579384   -2.001894    0.572946
H        2.356676    0.715303   -0.501151
H        3.599896   -0.022250   -1.502260
C        4.157294    0.235965    0.609651
H        3.665446    0.027237    1.569706
C        4.492995    1.732083    0.552815
H        4.964911    1.994778   -0.402965
H        3.593937    2.349746    0.666593
H        5.189856    2.006471    1.352503
C        5.427998   -0.623283    0.517478
H        5.948975   -0.451535   -0.433426
H        6.123034   -0.373827    1.327217
H        5.195993   -1.691545    0.585524

34
Pd-L-c_158, G=-800.226258 a.u.
C       -3.018404   -2.127218    0.283189
C       -1.902972   -1.298970    0.101302
C       -2.146908    0.120029    0.033448
C       -3.468754    0.654987    0.146618
C       -4.557814   -0.229138    0.329387
C       -4.313731   -1.590603    0.393491
H       -2.856623   -3.199264    0.336939
C       -3.594673    2.065703    0.065264
H       -5.564621    0.168809    0.416261
H       -5.147515   -2.274730    0.533772
C       -2.479174    2.853997   -0.114727
C       -1.213320    2.238799   -0.216226
H       -4.582250    2.514005    0.146614
H       -2.554918    3.934806   -0.179791
H       -0.314604    2.831871   -0.358836
N       -1.054477    0.924756   -0.144603
O       -0.686077   -1.778123   -0.004562
Pd       0.727491   -0.318308   -0.259632
C        2.418549   -1.430406   -0.369255
C        3.088531   -0.109315   -0.516729
H        2.398076   -2.084571   -1.240908
H        2.591404   -1.968959    0.564028
H        2.243713    0.733088   -0.503393
H        3.503589    0.052154   -1.519172
C        4.072577    0.330333    0.585376
H        3.598703    0.105826    1.551017
C        4.357684    1.836809    0.525006
H        4.809954    2.115028   -0.435879
H        3.439591    2.424337    0.648483
H        5.053308    2.135529    1.317061
C        5.370388   -0.485550    0.480240
H        5.876113   -0.295588   -0.475445
H        6.064582   -0.214221    1.283670
H        5.174973   -1.560991    0.549090

38
Pd-L-c_159, G=-839.844464 a.u.
C       -4.586311   -1.131766    0.355099
C       -3.278068   -1.608399    0.254996
C       -2.094106   -0.881972    0.087273
C       -5.096473    0.172051    0.319370
C       -1.971630    0.514315   -0.017601
C       -4.397169    1.364248    0.169048
C       -3.017415    1.537671    0.018649
H       -5.332954   -1.911961    0.482437
H       -6.174486    0.257706    0.422126
H       -4.989828    2.276673    0.167295
O       -0.880439   -1.535625    0.007969
N       -0.765251    1.110076   -0.179278
C       -0.985957    2.455665   -0.248404
H       -0.153995    3.135454   -0.379288
C       -2.331245    2.764963   -0.133516
H       -2.777091    3.749844   -0.155535
C       -0.811627   -2.978604    0.089532
H       -1.371702   -3.430170   -0.733313
H        0.244264   -3.222232   -0.003061
H       -1.189340   -3.320402    1.056582
H       -3.184731   -2.685508    0.317327
Pd       0.917903   -0.195729   -0.262800
C        2.602887   -1.384452   -0.355984
C        3.265472   -0.090198   -0.494119
H        2.534566   -2.026193   -1.235101
H        2.725625   -1.917115    0.588757
H        2.353016    0.768444   -0.470894
H        3.635362    0.113290   -1.504845
C        4.217384    0.403752    0.612199
H        3.759386    0.147881    1.577246
C        4.424682    1.922443    0.552218
H        4.855031    2.226701   -0.409870
H        3.482569    2.466560    0.692647
H        5.113185    2.245562    1.338987
C        5.552457   -0.350866    0.484862
H        6.037490   -0.136745   -0.475291
H        6.237218   -0.037987    1.279666
H        5.415882   -1.434913    0.562402

38
Pd-L-c_160, G=-839.829803 a.u.
C       -4.607154   -0.816803    0.308410
C       -3.237774   -1.210756    0.187356
C       -2.115167   -0.406238    0.047099
C       -5.082467    0.460475    0.308304
C       -1.869715    1.016458   -0.029946
C       -4.337721    1.679879    0.189390
C       -2.999388    1.925388    0.047913
H       -5.324674   -1.626662    0.409131
H       -6.157044    0.583348    0.410022
H       -4.954936    2.575212    0.217006
O       -1.002565   -1.220061   -0.033594
N       -0.622358    1.414853   -0.168380
H       -2.733987    2.973898   -0.017673
C       -0.317122    2.843703   -0.252827
H        0.759873    2.967496   -0.362273
H       -0.800276    3.312826   -1.119979
H       -0.628598    3.381113    0.652529
C       -1.419964   -2.533107    0.054843
C       -2.761615   -2.574952    0.189392
H       -3.371508   -3.462731    0.281930
H       -0.639054   -3.275062    0.004172
Pd       0.908047   -0.109698   -0.269004
C        2.465259   -1.463472   -0.381263
C        3.259256   -0.242093   -0.492402
H        2.331609   -2.077390   -1.272316
H        2.524349   -2.023655    0.553339
H        2.441554    0.703022   -0.453969
H        3.653343   -0.059914   -1.498108
C        4.253388    0.127379    0.625438
H        3.767183   -0.097722    1.584330
C        4.618966    1.616844    0.595386
H        5.082791    1.892764   -0.359647
H        3.738508    2.254246    0.744453
H        5.334085    1.851269    1.389786
C        5.502413   -0.760567    0.485878
H        6.011315   -0.579629   -0.468718
H        6.212758   -0.537123    1.288347
H        5.252402   -1.825528    0.541393

38
Pd-L-c_161, G=-839.881099 a.u.
C       -3.275739   -1.782018    0.283965
C       -2.103928   -1.078156    0.113174
C       -2.117743    0.344458    0.024073
C       -3.368725    1.025595    0.114747
C       -4.563149    0.279468    0.291071
C       -4.509651   -1.091156    0.372805
H       -3.275427   -2.862779    0.352502
C       -3.348220    2.440111    0.020836
H       -5.510226    0.805557    0.359108
H       -5.418995   -1.667792    0.507336
C       -2.152867    3.100463   -0.151282
C       -0.964300    2.348229   -0.230411
H       -4.283569    2.988884    0.085967
H       -2.106512    4.181197   -0.227064
H       -0.008359    2.843319   -0.366312
N       -0.938535    1.023004   -0.146544
C       -0.769029   -3.112025    0.090432
H       -1.336523   -3.561596   -0.729167
H        0.286802   -3.353825   -0.009207
H       -1.144062   -3.458329    1.057549
O       -0.855008   -1.673115    0.016473
Pd       0.809597   -0.260982   -0.253420
C        2.534186   -1.374995   -0.372342
C        3.152426   -0.054801   -0.506980
H        2.481870   -2.013005   -1.255207
H        2.686197   -1.910653    0.566388
H        2.218185    0.765544   -0.467019
H        3.508548    0.164101   -1.519504
C        4.103050    0.455697    0.593299
H        3.662652    0.180166    1.561161
C        4.267452    1.979933    0.542775
H        4.678916    2.303496   -0.421256
H        3.311906    2.496606    0.697489
H        4.954504    2.316895    1.324941
C        5.456943   -0.260608    0.446561
H        5.926062   -0.025981   -0.516695
H        6.140959    0.064637    1.236967
H        5.351160   -1.348542    0.517041

36
Pd-L-c_162, G=-1067.289590 a.u.
C       -3.755327    1.266937    0.200962
C       -2.376510    0.858138    0.067698
C       -4.749914    0.331677    0.313865
C       -2.130879   -0.564664    0.060276
C       -3.187637   -1.538065    0.180573
C       -4.478601   -1.083733    0.305223
C       -2.526703   -2.821847    0.128892
H       -2.989467   -3.796959    0.188263
C       -1.192930   -2.552783   -0.011474
H       -5.780533    0.656661    0.413805
H       -5.311576   -1.775751    0.398318
H       -0.366365   -3.244699   -0.088044
N       -0.950953   -1.171631   -0.053849
H       -4.005191    2.322094    0.212696
C       -1.304496    3.588390   -0.077050
H       -2.368541    3.813433    0.020315
H       -0.758232    4.054439    0.751383
H       -0.925605    4.025153   -1.008550
P       -0.949125    1.786894   -0.081924
Pd       0.756163    0.030965   -0.252286
C        2.214557   -1.409184   -0.418234
C        3.123105   -0.246665   -0.520644
H        2.025916   -1.998485   -1.315141
H        2.243618   -1.992952    0.502684
H        2.450869    0.749723   -0.451447
H        3.532397   -0.118806   -1.529324
C        4.184454   -0.046221    0.583434
H        3.686218   -0.209764    1.549195
C        4.756446    1.376867    0.560885
H        5.244616    1.592974   -0.397433
H        3.976542    2.131350    0.723466
H        5.505957    1.501376    1.348556
C        5.292268   -1.099601    0.418274
H        5.807898   -0.982078   -0.542732
H        6.038969   -0.990005    1.211306
H        4.895544   -2.119572    0.467566

42
Pd-L-c_163, G=-1145.915091 a.u.
C       -4.711215   -0.745494    0.347486
C       -3.422769   -1.279674    0.254291
C       -2.195162   -0.623674    0.093544
C       -5.138695    0.587220    0.306377
C       -1.995072    0.757352   -0.010959
C       -4.374583    1.743147    0.159434
C       -2.988792    1.851526    0.017417
H       -5.503082   -1.480827    0.470662
H       -3.382439   -2.364694    0.317213
H       -6.210582    0.738818    0.401711
H       -4.922965    2.683024    0.154080
N       -0.753635    1.299310   -0.165760
C       -0.909859    2.649198   -0.235638
H       -0.045528    3.289587   -0.360849
C       -0.615686   -2.656131    1.525105
H       -0.557094   -2.009509    2.404673
H       -1.506822   -3.288094    1.596930
H        0.271025   -3.297385    1.506807
C       -0.898389   -2.821841   -1.374379
H       -1.014267   -2.279293   -2.316412
H       -0.019282   -3.468972   -1.453121
H       -1.781725   -3.445468   -1.202668
C       -2.241481    3.035268   -0.129954
H       -2.628231    4.044871   -0.155921
P       -0.629288   -1.626374   -0.000683
Pd       0.963328   -0.025286   -0.249122
C        2.687192   -1.119540   -0.344029
C        3.393166    0.195988   -0.504286
H        2.703357   -1.787525   -1.205775
H        2.879571   -1.648344    0.591540
H        2.605350    1.054593   -0.465262
H        3.795119    0.321877   -1.516735
C        4.433451    0.575573    0.574495
H        3.969523    0.389746    1.554035
C        4.809276    2.060442    0.488725
H        5.256385    2.299761   -0.484209
H        3.935071    2.708764    0.628543
H        5.540672    2.320212    1.260856
C        5.673627   -0.322121    0.444048
H        6.166563   -0.171491   -0.524501
H        6.401490   -0.085272    1.227158
H        5.419506   -1.384245    0.531358

42
Pd-L-c_164, G=-1145.956021 a.u.
C       -3.463031   -1.410348    0.275539
C       -2.228713   -0.802956    0.115678
C       -2.153976    0.620102    0.029857
C       -3.356028    1.389408    0.109791
C       -4.598294    0.722682    0.274022
C       -4.652170   -0.650300    0.355635
H       -3.533976   -2.492899    0.342144
C       -3.255731    2.801171    0.020379
H       -5.506347    1.315990    0.334014
H       -5.603896   -1.156457    0.481157
C       -2.022070    3.387174   -0.139098
C       -0.882884    2.559219   -0.208778
H       -4.158087    3.403600    0.078887
H       -1.906054    4.462846   -0.211865
H        0.101735    2.999262   -0.334549
N       -0.931469    1.235039   -0.128884
C       -0.869092   -2.940619   -1.380430
H       -1.009152   -2.395033   -2.317245
H        0.033175   -3.554105   -1.464782
H       -1.729286   -3.597135   -1.212081
P       -0.661341   -1.748329    0.005130
C       -0.575758   -2.794059    1.516329
H       -1.444848   -3.456354    1.589281
H        0.331938   -3.404230    1.479767
H       -0.532368   -2.156342    2.403071
Pd       0.848199   -0.073096   -0.234611
C        2.603559   -1.105819   -0.351412
C        3.284772    0.226398   -0.511881
H        2.631915   -1.770752   -1.215259
H        2.817391   -1.634510    0.579717
H        2.487078    1.066590   -0.449829
H        3.669825    0.363527   -1.529507
C        4.340775    0.607697    0.551322
H        3.896409    0.409990    1.537644
C        4.699556    2.097024    0.469861
H        5.126677    2.348236   -0.509026
H        3.821204    2.735193    0.630109
H        5.441687    2.359290    1.230814
C        5.587847   -0.275718    0.392643
H        6.062471   -0.112348   -0.582952
H        6.326516   -0.037443    1.165108
H        5.346645   -1.341153    0.475970

32
Pd-L-c_165, G=-1084.238750 a.u.
C        3.629379   -1.695699    0.156728
C        2.285741   -1.139640    0.031595
C        4.707268   -0.871227    0.291935
C        2.199619    0.290144    0.061417
C        3.337969    1.149573    0.203908
C        4.577566    0.578181    0.317859
C        2.793934    2.496633    0.183202
H        3.343759    3.424331    0.266026
C        1.436957    2.353845    0.037046
H        5.701777   -1.295740    0.384287
H        5.475593    1.180497    0.427875
H        0.676151    3.118518   -0.022214
N        1.079104    1.005570   -0.036866
H        3.744387   -2.774179    0.139207
S        0.912357   -2.075022   -0.136941
Pd      -0.683973   -0.085844   -0.260509
C       -2.140164    1.351106   -0.389918
C       -3.043667    0.187492   -0.516741
H       -1.961945    1.963182   -1.274103
H       -2.175826    1.916155    0.542782
H       -2.362191   -0.806814   -0.472135
H       -3.452758    0.076407   -1.527353
C       -4.099627   -0.050778    0.584878
H       -3.601319    0.097025    1.553090
C       -4.654789   -1.479713    0.531045
H       -5.141331   -1.680146   -0.431434
H       -3.866424   -2.228561    0.676626
H       -5.402058   -1.629597    1.316338
C       -5.219176    0.993865    0.443940
H       -5.734831    0.891728   -0.518760
H       -5.963357    0.857539    1.235131
H       -4.834352    2.017135    0.515832

34
Pd-L-c_166, G=-1123.194519 a.u.
C       -4.648822   -1.249034    0.366482
C       -3.346733   -1.705689    0.266982
C       -2.133761   -0.986864    0.095921
C       -5.175174    0.061338    0.329516
C       -2.051776    0.422273   -0.008503
C       -4.487672    1.249350    0.178946
C       -3.100906    1.431553    0.027263
H       -5.392951   -2.033427    0.494926
H       -3.223428   -2.784379    0.328293
H       -6.255073    0.137008    0.432711
H       -5.083829    2.160734    0.176084
C       -1.081653    2.375367   -0.240974
H       -0.256201    3.064436   -0.372097
C       -2.433050    2.670001   -0.125435
H       -2.893187    3.649297   -0.147023
N       -0.848845    1.036496   -0.171792
S       -0.673426   -1.940133    0.013361
Pd       0.877467   -0.226831   -0.257434
C        2.593366   -1.320953   -0.348377
C        3.302845   -0.006133   -0.501621
H        2.609436   -1.985584   -1.212890
H        2.780464   -1.855564    0.585203
H        2.507732    0.846782   -0.490224
H        3.737086    0.118211   -1.501965
C        4.313600    0.381992    0.597962
H        3.827271    0.193592    1.565684
C        4.682646    1.869691    0.525600
H        5.151809    2.113150   -0.436707
H        3.798301    2.508561    0.639903
H        5.392167    2.137463    1.316756
C        5.565058   -0.504077    0.505075
H        6.084295   -0.348043   -0.449662
H        6.270462   -0.267290    1.309934
H        5.311073   -1.566966    0.578789

34
Pd-L-c_167, G=-1123.222653 a.u.
C       -3.374870   -1.872744    0.289924
C       -2.168662   -1.197620    0.120772
C       -2.210640    0.232322    0.034131
C       -3.464185    0.923039    0.120530
C       -4.661225    0.186110    0.292643
C       -4.603886   -1.189662    0.374676
H       -3.361647   -2.956700    0.357559
C       -3.445836    2.337196    0.027595
H       -5.606987    0.716744    0.357271
H       -5.516937   -1.764228    0.506748
C       -2.253674    3.002728   -0.140054
C       -1.064953    2.248869   -0.215448
H       -4.384882    2.881929    0.090521
H       -2.209365    4.084362   -0.214745
H       -0.107250    2.743940   -0.347704
N       -1.037575    0.925627   -0.132602
S       -0.652699   -2.093033    0.018204
Pd       0.771109   -0.287271   -0.241927
C        2.529380   -1.295372   -0.355478
C        3.207901    0.041399   -0.510688
H        2.564050   -1.957652   -1.221178
H        2.744420   -1.827832    0.573376
H        2.400649    0.869788   -0.475884
H        3.625358    0.176434   -1.517025
C        4.234940    0.433746    0.572518
H        3.769275    0.232689    1.547951
C        4.583602    1.926585    0.503694
H        5.031809    2.182585   -0.465337
H        3.693202    2.553385    0.638219
H        5.303727    2.199203    1.283621
C        5.496064   -0.434846    0.451286
H        5.996558   -0.264587   -0.511020
H        6.212303   -0.195492    1.245810
H        5.257186   -1.501439    0.520831

38
Pd-L-c_168, G=-1162.841525 a.u.
C       -4.717108   -0.974249    0.061290
C       -3.422808   -1.484036   -0.067331
C       -2.205049   -0.795109   -0.092780
C       -5.157161    0.349789    0.177136
C       -2.001250    0.585619   -0.030662
C       -4.400877    1.519870    0.187389
C       -3.013368    1.655260    0.092533
H       -5.503009   -1.725744    0.060631
H       -3.358965   -2.564306   -0.170573
H       -6.232489    0.480934    0.261962
H       -4.957762    2.450146    0.278961
C       -0.939294    2.500141   -0.004269
H       -0.079815    3.158090   -0.030088
C       -2.277444    2.856446    0.105663
H       -2.678586    3.857430    0.186900
N       -0.766921    1.151100   -0.083720
S       -0.717584   -1.827154   -0.302124
C       -0.641725   -2.668392    1.335321
H        0.261066   -3.282896    1.319185
H       -0.587372   -1.938204    2.143147
H       -1.516459   -3.312046    1.448092
Pd       0.944192   -0.141056   -0.310973
C        2.674461   -1.216682   -0.548086
C        3.318814    0.119209   -0.561477
H        2.646404   -1.774552   -1.483990
H        2.864941   -1.844066    0.324663
H        2.458623    0.937920   -0.419765
H        3.686979    0.400853   -1.554656
C        4.329638    0.454103    0.557428
H        3.888195    0.119506    1.506846
C        4.592540    1.962731    0.645169
H        5.010772    2.347103   -0.293377
H        3.674480    2.522807    0.862868
H        5.310790    2.182947    1.441205
C        5.631320   -0.328362    0.319435
H        6.100936   -0.032286   -0.626684
H        6.347574   -0.126981    1.122714
H        5.456494   -1.409308    0.286172

38
Pd-L-c_169, G=-1162.881440 a.u.
C       -3.454772   -1.631083   -0.153875
C       -2.230342   -0.992367   -0.109008
C       -2.157083    0.427339   -0.015707
C       -3.378782    1.167112    0.064905
C       -4.619542    0.477899    0.039051
C       -4.657804   -0.893136   -0.071588
H       -3.497491   -2.711609   -0.256355
C       -3.295308    2.579240    0.162224
H       -5.538527    1.053786    0.099081
H       -5.607289   -1.417365   -0.103332
C       -2.063539    3.191087    0.171788
C       -0.908376    2.389421    0.077265
H       -4.209935    3.162204    0.225874
H       -1.962152    4.268213    0.244309
H        0.074871    2.849062    0.073685
N       -0.940027    1.064678   -0.014483
S       -0.723546   -1.977923   -0.210962
C       -0.621544   -2.663031    1.497984
H       -1.469983   -3.332439    1.654528
H        0.308271   -3.233886    1.550624
H       -0.617774   -1.862755    2.238431
Pd       0.832177   -0.206878   -0.277008
C        2.587011   -1.216086   -0.573134
C        3.197354    0.138709   -0.605310
H        2.544773   -1.774517   -1.508153
H        2.824526   -1.839586    0.290896
H        2.326626    0.929752   -0.428900
H        3.524379    0.428044   -1.610682
C        4.243773    0.490158    0.475494
H        3.845789    0.144370    1.440059
C        4.479124    2.003621    0.557840
H        4.853145    2.398955   -0.394685
H        3.558764    2.544464    0.812458
H        5.222369    2.237024    1.326673
C        5.551110   -0.264907    0.185895
H        5.978554    0.043444   -0.776136
H        6.292894   -0.051501    0.962409
H        5.397304   -1.349105    0.155397

32
Pd-L-c_170, G=-1146.469454 a.u.
C       -3.734827   -1.390824    0.357031
C       -2.446796   -0.931321    0.164796
C       -2.150768    0.417269    0.008641
C       -3.209767    1.381313    0.045527
C       -4.527801    0.927749    0.240893
C       -4.775919   -0.433329    0.392720
H       -5.353910    1.633950    0.273807
H       -5.793404   -0.783243    0.543440
C       -1.207252    2.361213   -0.278225
H       -0.396428    3.062209   -0.438020
N       -0.938791    1.014268   -0.187402
C       -2.556492    2.639274   -0.145013
H       -3.018434    3.617343   -0.179992
H       -3.944259   -2.448367    0.476668
Cl      -1.032540   -2.053942    0.099192
Pd       0.704497   -0.301624   -0.256044
C        2.444782   -1.409524   -0.346532
C        3.047895   -0.076939   -0.512708
H        2.424660   -2.072386   -1.211547
H        2.618210   -1.922594    0.600645
H        2.136373    0.739065   -0.514959
H        3.436964    0.104281   -1.521305
C        3.992519    0.452065    0.584527
H        3.533687    0.209151    1.552661
C        4.169774    1.973568    0.498876
H        4.599585    2.267411   -0.467421
H        3.213857    2.497135    0.618093
H        4.845427    2.329586    1.283960
C        5.344250   -0.273724    0.488626
H        5.833428   -0.067257   -0.471948
H        6.017877    0.063732    1.284055
H        5.226631   -1.358931    0.580468

32
Pd-L-c_171, G=-786.095578 a.u.
C        3.514107   -1.698279   -0.356230
C        2.297229   -1.092016   -0.155716
C        2.156881    0.279016   -0.015334
C        3.302830    1.125854   -0.076237
C        4.563412    0.524609   -0.281710
C        4.655336   -0.856790   -0.417263
H        5.463354    1.132411   -0.334669
H        5.626534   -1.317492   -0.575180
C        1.406169    2.304680    0.258497
H        0.671486    3.085112    0.418545
N        1.006303    0.991329    0.187305
C        2.777017    2.444454    0.106381
H        3.331227    3.373904    0.124595
H        3.593283   -2.774750   -0.462658
F        1.101813   -1.832929   -0.078412
Pd      -0.639983   -0.302651    0.262164
C       -2.328470   -1.503258    0.341260
C       -2.972572   -0.205481    0.508864
H       -2.254803   -2.164022    1.204843
H       -2.452760   -2.016317   -0.613413
H       -2.051788    0.658901    0.520446
H       -3.353308   -0.020195    1.519296
C       -3.911312    0.325126   -0.589881
H       -3.449226    0.085146   -1.556833
C       -4.097479    1.845465   -0.502056
H       -4.529854    2.135562    0.464153
H       -3.144906    2.374938   -0.620663
H       -4.775059    2.196990   -1.287283
C       -5.259250   -0.409492   -0.495536
H       -5.750109   -0.208837    0.465280
H       -5.933629   -0.072156   -1.290233
H       -5.135027   -1.493542   -0.591446

40
Pd-L-c_172, G=-820.781469 a.u.
C        3.437012    1.496390   -0.198242
C        2.190007    0.896652   -0.060247
C        2.122041   -0.495487   -0.073063
C        3.267083   -1.331427   -0.220291
C        4.519536   -0.702026   -0.358584
C        4.589201    0.688747   -0.346152
H        3.540899    2.578390   -0.194245
H        5.427618   -1.289362   -0.474276
H        5.555103    1.175762   -0.452853
C        1.382911   -2.561750   -0.016153
H        0.651346   -3.356445    0.058675
C        0.901667    2.415460    1.342620
H       -0.086370    2.869001    1.472893
H        1.113335    1.765395    2.193940
H        1.655077    3.215537    1.309900
N        0.987059   -1.247956    0.049802
N        0.910311    1.605690    0.102299
C        0.619307    2.460601   -1.071608
H       -0.370338    2.914003   -0.953569
H        1.362633    3.262925   -1.183816
H        0.626756    1.843683   -1.972445
C        2.755132   -2.668238   -0.179562
H        3.317024   -3.589826   -0.259261
Pd      -0.659631   -0.098926    0.257476
C       -2.167620   -1.437667    0.408836
C       -3.054312   -0.234028    0.522056
H       -2.068730   -2.059919    1.298799
H       -2.273925   -2.027771   -0.503539
H       -2.380271    0.727235    0.467565
H       -3.489908   -0.126053    1.523212
C       -4.116542   -0.025806   -0.576832
H       -3.618974   -0.187395   -1.543508
C       -4.680486    1.401138   -0.555988
H       -5.168742    1.618734    0.402898
H       -3.891263    2.147779   -0.708846
H       -5.426799    1.539385   -1.346203
C       -5.236830   -1.066713   -0.429010
H       -5.761133   -0.944184    0.527721
H       -5.976530   -0.957118   -1.230141
H       -4.844051   -2.088370   -0.468203

34
Pd-L-c_173, G=-800.204740 a.u.
C       -4.365180   -1.605691    0.366807
C       -3.030552   -1.922936    0.244178
C       -1.900985   -1.059341    0.068933
C       -5.038455   -0.355455    0.359778
C       -2.007394    0.360885   -0.008744
C       -4.498818    0.905281    0.222377
C       -3.139667    1.247748    0.055640
H       -5.022553   -2.465211    0.491238
H       -2.761885   -2.975652    0.281729
H       -6.118113   -0.409267    0.478438
H       -5.197482    1.740659    0.243926
C       -1.220164    2.392419   -0.222471
H       -0.465954    3.159113   -0.352428
C       -2.592783    2.550674   -0.085866
H       -3.144796    3.481846   -0.086418
O       -0.734355   -1.609541   -0.021874
N       -0.864446    1.078717   -0.176522
Pd       0.817383   -0.239556   -0.272342
C        2.446749   -1.457446   -0.363753
C        3.172645   -0.172394   -0.503517
H        2.397636   -2.108297   -1.236753
H        2.579328   -2.001969    0.572620
H        2.356682    0.715368   -0.501039
H        3.599951   -0.022003   -1.502211
C        4.157266    0.235874    0.609769
H        3.665386    0.026989    1.569773
C        4.492955    1.732004    0.553178
H        4.964903    1.994859   -0.402540
H        3.593893    2.349647    0.667038
H        5.189787    2.006253    1.352935
C        5.427979   -0.623350    0.517488
H        5.948989   -0.451440   -0.433366
H        6.122978   -0.374010    1.327293
H        5.196001   -1.691628    0.585358

36
Pd-L-c_174, G=-801.352848 a.u.
C       -3.508725   -1.410830    0.325681
C       -2.250636   -0.866801    0.134488
C       -2.094422    0.512460    0.012079
C       -3.200800    1.403261    0.078583
C       -4.485214    0.848971    0.274416
C       -4.619928   -0.528069    0.393142
H       -5.364109    1.486642    0.331912
H       -5.606186   -0.959412    0.543431
C       -1.258556    2.508919   -0.242039
H       -0.492587    3.260755   -0.393728
N       -0.916144    1.179605   -0.182470
O       -1.036116   -1.576788    0.044126
C       -2.623865    2.702083   -0.090515
H       -3.140652    3.653166   -0.100712
C       -1.081510   -3.000079    0.120697
H       -0.054938   -3.351261    0.019608
H       -1.490634   -3.314718    1.087356
H       -1.697479   -3.404210   -0.690521
H       -3.664170   -2.479630    0.424467
Pd       0.671487   -0.189113   -0.268433
C        2.348228   -1.395825   -0.367395
C        3.003324   -0.091049   -0.517049
H        2.304051   -2.046371   -1.241274
H        2.500785   -1.924943    0.574924
H        2.113397    0.775719   -0.515791
H        3.397126    0.095106   -1.522616
C        3.957548    0.399987    0.587936
H        3.490735    0.156019    1.551837
C        4.176314    1.917230    0.524255
H        4.615705    2.213054   -0.437151
H        3.234694    2.464438    0.649818
H        4.860162    2.243268    1.315281
C        5.289663   -0.360572    0.483281
H        5.785633   -0.153978   -0.473793
H        5.970972   -0.052137    1.283971
H        5.142537   -1.443363    0.559806

36
Pd-L-c_175, G=-801.334144 a.u.
C        3.464693   -0.957684   -0.236349
C        2.248125   -0.312491   -0.075476
C        1.993460    1.069639   -0.002610
C        3.186162    1.832382   -0.114337
C        4.442733    1.217077   -0.278914
C        4.626070   -0.163359   -0.344755
H        3.132294    2.915165   -0.073215
H        5.314354    1.863470   -0.358129
H        5.610346   -0.601742   -0.471587
C        0.472870    2.908716    0.236992
H       -0.597011    3.096857    0.365418
H        0.996213    3.378037    1.088942
H        0.796656    3.444626   -0.672916
C        1.804134   -2.492001   -0.090173
H        1.125587   -3.328608   -0.036703
N        0.709686    1.484144    0.155427
O        1.213687   -1.238870    0.016945
C        3.144052   -2.373859   -0.242440
H        3.835440   -3.199321   -0.347940
Pd      -0.665830   -0.109078    0.272080
C       -2.195817   -1.508817    0.396340
C       -2.997171   -0.286474    0.513845
H       -2.076163   -2.127977    1.285331
H       -2.278130   -2.073450   -0.533639
H       -2.212967    0.679156    0.490079
H       -3.413173   -0.122064    1.514315
C       -3.999011    0.063687   -0.602442
H       -3.504280   -0.147642   -1.560073
C       -4.393315    1.546204   -0.575815
H       -4.866917    1.811967    0.378140
H       -3.521288    2.196197   -0.714253
H       -5.108065    1.771732   -1.374605
C       -5.234114   -0.843693   -0.479507
H       -5.753760   -0.672780    0.472069
H       -5.944247   -0.636699   -1.287850
H       -4.961226   -1.903327   -0.528782

40
Pd-L-c_176, G=-1107.424219 a.u.
C        3.686082    1.087065   -0.250489
C        2.358387    0.680298   -0.097274
C        2.093238   -0.698127   -0.073687
C        3.118481   -1.686767   -0.198321
C        4.442471   -1.240214   -0.351142
C        4.712230    0.128474   -0.375729
H        3.940847    2.144517   -0.274530
H        5.257948   -1.953534   -0.450061
H        5.738117    0.467969   -0.494117
C        1.098047   -2.656055    0.034265
H        0.270471   -3.347559    0.128466
C        1.183278    2.837237    1.508746
H        0.338837    3.523526    1.633867
H        1.289786    2.245652    2.422420
H        2.097567    3.421061    1.356842
N        0.869200   -1.299616    0.066898
C        0.850823    2.861570   -1.355008
H        0.003522    3.550506   -1.270286
H        1.777903    3.442559   -1.408312
H        0.741304    2.286087   -2.278547
C        2.441614   -2.945273   -0.124590
H        2.881056   -3.932765   -0.180617
P        0.865939    1.697326    0.084731
Pd      -0.774068   -0.099451    0.265466
C       -2.261683   -1.519729    0.427816
C       -3.142779   -0.327316    0.526668
H       -2.129931   -2.122951    1.325214
H       -2.334842   -2.111075   -0.485651
H       -2.463791    0.657828    0.469881
H       -3.576432   -0.199694    1.526071
C       -4.193631   -0.111707   -0.581593
H       -3.690196   -0.285721   -1.542891
C       -4.741560    1.321500   -0.574866
H       -5.236173    1.550315    0.378167
H       -3.942473    2.057665   -0.725305
H       -5.479386    1.461929   -1.372605
C       -5.326722   -1.139095   -0.434795
H       -5.854777   -1.006021    0.518452
H       -6.060728   -1.024320   -1.240502
H       -4.944617   -2.164979   -0.466633

34
Pd-L-c_177, G=-1123.194519 a.u.
C       -4.648827   -1.249031    0.366481
C       -3.346739   -1.705690    0.266987
C       -2.133766   -0.986866    0.095929
C       -5.175178    0.061343    0.329510
C       -2.051785    0.422273   -0.008496
C       -4.487677    1.249354    0.178940
C       -3.100910    1.431555    0.027263
H       -5.392959   -2.033421    0.494926
H       -3.223436   -2.784381    0.328299
H       -6.255078    0.137010    0.432701
H       -5.083833    2.160738    0.176077
C       -1.081652    2.375361   -0.240974
H       -0.256196    3.064425   -0.372099
C       -2.433047    2.670002   -0.125423
H       -2.893181    3.649299   -0.147004
N       -0.848852    1.036488   -0.171792
S       -0.673432   -1.940128    0.013360
Pd       0.877467   -0.226832   -0.257438
C        2.593368   -1.320948   -0.348370
C        3.302852   -0.006131   -0.501619
H        2.609447   -1.985586   -1.212878
H        2.780469   -1.855557    0.585212
H        2.507745    0.846787   -0.490225
H        3.737094    0.118208   -1.501965
C        4.313610    0.381994    0.597961
H        3.827279    0.193600    1.565684
C        4.682663    1.869690    0.525595
H        5.151827    2.113143   -0.436713
H        3.798321    2.508565    0.639896
H        5.392186    2.137461    1.316750
C        5.565064   -0.504082    0.505079
H        6.084302   -0.348054   -0.449658
H        6.270469   -0.267297    1.309938
H        5.311074   -1.566970    0.578795

36
Pd-L-c_178, G=-1124.360734 a.u.
C       -3.690992   -1.276337   -0.075416
C       -2.382704   -0.799586   -0.094868
C       -2.140329    0.574476   -0.005942
C       -3.213654    1.513622    0.122279
C       -4.527970    1.015826    0.157663
C       -4.753161   -0.357630    0.059802
H       -5.373065    1.693961    0.253731
H       -5.771661   -0.736214    0.079823
C       -1.213661    2.546066    0.074574
H       -0.407302    3.270582    0.073885
N       -0.929919    1.204159   -0.034918
C       -2.573474    2.791283    0.175461
H       -3.046755    3.759808    0.272548
H       -3.896219   -2.339703   -0.164884
S       -0.933070   -1.850261   -0.268801
C       -0.784387   -2.559769    1.424516
H        0.144715   -3.133711    1.464597
H       -0.771557   -1.760833    2.166759
H       -1.635573   -3.222801    1.595760
Pd       0.702286   -0.118133   -0.312908
C        2.420606   -1.208264   -0.591773
C        3.083436    0.127811   -0.594892
H        2.404773   -1.753817   -1.535621
H        2.642667   -1.851822    0.262599
H        2.250949    0.957394   -0.447336
H        3.467976    0.406577   -1.583594
C        4.109760    0.424809    0.518583
H        3.665447    0.089939    1.466653
C        4.406365    1.926224    0.628027
H        4.829853    2.313505   -0.307734
H        3.498753    2.500030    0.850520
H        5.130623    2.124002    1.425978
C        5.395941   -0.379385    0.274119
H        5.871750   -0.079093   -0.668429
H        6.118382   -0.208585    1.080258
H        5.194957   -1.454911    0.220701

40
Pd-L-c_179, G=-841.026465 a.u.
C        3.397285   -1.180661   -0.234133
C        2.211588   -0.455912   -0.081770
C        2.113362    0.926432   -0.040708
C        3.321017    1.619354   -0.165339
C        4.536653    0.928014   -0.320853
C        4.596398   -0.464234   -0.357524
H        3.331165    2.704568   -0.142843
H        5.452644    1.502558   -0.414418
H        5.545711   -0.975719   -0.478145
C        0.469274    2.411087   -1.043387
H       -0.537601    2.815396   -0.913829
H        1.175306    3.245969   -1.133519
H        0.505146    1.814599   -1.957186
C        1.664379   -2.614148   -0.063933
H        0.936937   -3.407215    0.003835
N        0.796920    1.545582    0.125951
C        0.746442    2.344468    1.384616
H        1.461815    3.175901    1.359091
H       -0.260617    2.750533    1.506834
H        0.981527    1.698881    2.233190
O        1.138038   -1.318739    0.024068
C        3.004212   -2.576160   -0.218042
H        3.650500   -3.437955   -0.310833
Pd      -0.722524   -0.157802    0.258111
C       -2.241360   -1.535262    0.405083
C       -3.074530   -0.334350    0.510653
H       -2.077460   -2.134215    1.301319
H       -2.291936   -2.109165   -0.521688
H       -2.294687    0.626804    0.445805
H       -3.463995   -0.157864    1.519285
C       -4.100262   -0.022933   -0.597304
H       -3.619250   -0.240417   -1.560708
C       -4.527322    1.450171   -0.579741
H       -4.989983    1.718521    0.377925
H       -3.676446    2.122515   -0.747733
H       -5.261558    1.645024   -1.367240
C       -5.308582   -0.960539   -0.427861
H       -5.810617   -0.788939    0.532018
H       -6.039177   -0.777142   -1.222148
H       -5.015408   -2.014867   -0.474842

34
Pd-L-c_180, G=-820.439016 a.u.
C       -4.312392   -1.792492    0.326129
C       -2.959649   -1.992824    0.205134
C       -1.892006   -1.039581    0.052219
C       -5.091037   -0.596032    0.339873
C       -2.165951    0.365015    0.007530
C       -4.666506    0.702370    0.231762
C       -3.322856    1.144691    0.079006
H       -4.896218   -2.704203    0.429703
H       -2.601447   -3.018583    0.222996
H       -6.161518   -0.744895    0.451137
H       -5.422270    1.482568    0.264398
C       -1.535886    2.485074   -0.163725
H       -0.779353    3.246425   -0.277112
C       -2.882552    2.512357   -0.034514
H       -3.510168    3.392408   -0.019579
O       -0.698570   -1.475645   -0.042406
O       -1.076682    1.191054   -0.140685
Pd       0.911334   -0.154898   -0.269641
C        2.486942   -1.402840   -0.372075
C        3.280733   -0.158560   -0.501853
H        2.365015   -2.037468   -1.250151
H        2.557559   -1.956056    0.565848
H        2.500443    0.751330   -0.472313
H        3.690936   -0.020374   -1.508628
C        4.296566    0.182300    0.608882
H        3.803574   -0.006434    1.572506
C        4.716052    1.656633    0.551715
H        5.191377    1.897261   -0.407183
H        3.858790    2.328525    0.685016
H        5.437545    1.880917    1.343368
C        5.510235   -0.753896    0.485874
H        6.025482   -0.608356   -0.471446
H        6.229117   -0.546056    1.284844
H        5.221610   -1.808267    0.559081

32
Pd-L-c_181, G=-781.955983 a.u.
C       -1.908024    2.431673   -0.157200
C       -3.245614    2.299809    0.007715
C       -3.525860    0.882579    0.137448
C       -2.282970    0.259707    0.035365
C       -4.661399    0.073970    0.325273
C       -2.021694   -1.115839    0.099587
C       -3.180824   -1.895614    0.288078
C       -4.452966   -1.303809    0.395474
H       -5.655873    0.499813    0.411768
H       -1.256079    3.281085   -0.292020
H       -3.958172    3.113291    0.034697
H       -5.309572   -1.958024    0.540076
O       -1.277271    1.199073   -0.146249
O       -0.798597   -1.617306   -0.008475
H       -3.068450   -2.973907    0.349171
Pd       0.626510   -0.179779   -0.266206
C        2.242188   -1.348788   -0.365592
C        3.025673   -0.081204   -0.524889
H        2.174044   -2.010494   -1.229494
H        2.371645   -1.892439    0.572059
H        2.266026    0.809420   -0.519623
H        3.459715    0.018698   -1.527487
C        4.049604    0.263012    0.575844
H        3.552857    0.101878    1.542798
C        4.488544    1.731053    0.495796
H        4.969714    1.947617   -0.466767
H        3.636058    2.412318    0.607581
H        5.209099    1.966857    1.286612
C        5.255463   -0.684771    0.485227
H        5.780407   -0.560759   -0.470816
H        5.971912   -0.476393    1.287666
H        4.951426   -1.733900    0.568284

32
Pd-L-c_182, G=-1166.712216 a.u.
C        1.558238    2.376466    0.051990
C        2.895547    2.462239    0.192516
C        3.416585    1.109628    0.207264
C        2.299624    0.278117    0.067963
C        4.684014    0.519455    0.320625
C        2.383895   -1.103293    0.035699
C        3.638642   -1.689654    0.147797
C        4.774433   -0.870351    0.289144
H        5.574421    1.129541    0.430068
H        0.760163    3.098624   -0.009539
H        3.461958    3.379320    0.277446
H        5.745785   -1.346226    0.375198
O        1.148395    1.034577   -0.028692
H        3.737754   -2.769462    0.125867
Cl       0.911410   -2.065928   -0.145894
Pd      -0.775867   -0.056014   -0.268957
C       -2.228738    1.375964   -0.386004
C       -3.125335    0.220049   -0.509167
H       -2.027528    1.979148   -1.272207
H       -2.235992    1.931369    0.553681
H       -2.403372   -0.766222   -0.462074
H       -3.523840    0.088833   -1.521384
C       -4.164458   -0.050534    0.599612
H       -3.667221    0.120009    1.564131
C       -4.672991   -1.496879    0.553648
H       -5.152842   -1.719341   -0.407141
H       -3.861706   -2.219293    0.706483
H       -5.415195   -1.663458    1.339959
C       -5.315724    0.959594    0.450562
H       -5.828576    0.836808   -0.510944
H       -6.054123    0.801569    1.242884
H       -4.963321    1.994768    0.519456

32
Pd-L-c_183, G=-806.343679 a.u.
C        1.776831    2.298095    0.124131
C        3.116888    2.238440    0.263780
C        3.499801    0.839064    0.227434
C        2.302170    0.141869    0.061334
C        4.692209    0.101416    0.313250
C        2.236557   -1.234515   -0.022768
C        3.400432   -1.973413    0.059742
C        4.622095   -1.288140    0.228231
H        5.647720    0.598306    0.442485
H        1.058058    3.101065    0.091730
H        3.772344    3.090466    0.380590
H        5.534131   -1.872251    0.292559
O        1.229947    1.008388   -0.004951
H        3.363681   -3.055362   -0.005031
F        0.997113   -1.812181   -0.187867
Pd      -0.703066   -0.058645   -0.275904
C       -2.199763    1.308246   -0.363249
C       -3.064055    0.125722   -0.514735
H       -2.020122    1.940702   -1.233894
H       -2.227045    1.843194    0.588187
H       -2.319602   -0.831597   -0.488145
H       -3.460841    0.012202   -1.529830
C       -4.098987   -0.191732    0.586326
H       -3.606303   -0.033227    1.555303
C       -4.574867   -1.647606    0.505238
H       -5.049141   -1.857711   -0.461054
H       -3.747705   -2.355191    0.641506
H       -5.313603   -1.849330    1.286554
C       -5.271592    0.796358    0.459154
H       -5.780948    0.684687   -0.505548
H       -6.006969    0.604054    1.246653
H       -4.942542    1.837367    0.552711

36
Pd-L-c_184, G=-821.608645 a.u.
C       -1.671026   -2.499341    0.063086
C       -3.011636   -2.475836    0.212093
C       -3.425616   -1.085492    0.221015
C       -2.250660   -0.352572    0.070260
C       -4.637431   -0.383136    0.336522
C       -2.179660    1.033910    0.023771
C       -3.383654    1.722883    0.138524
C       -4.590183    1.006187    0.292749
H       -5.580847   -0.904750    0.455649
H       -0.934257   -3.284154    0.001718
H       -3.647097   -3.345559    0.306190
H       -5.511734    1.572772    0.379466
O       -1.159063   -1.196486   -0.028781
O       -0.915539    1.576456   -0.132032
H       -3.410199    2.805777    0.111218
C       -0.803469    3.012347   -0.200730
H       -1.368418    3.391824   -1.056935
H       -1.165769    3.461549    0.728377
H        0.256668    3.225169   -0.329553
Pd       0.723274   -0.060687   -0.267030
C        2.226779   -1.420152   -0.398743
C        3.082523   -0.228731   -0.509981
H        2.058665   -2.025209   -1.290701
H        2.265190   -1.988548    0.532532
H        2.325629    0.726502   -0.454820
H        3.481061   -0.075763   -1.519046
C        4.111934    0.062996    0.601722
H        3.620174   -0.133614    1.564127
C        4.574151    1.525184    0.572637
H        5.047174    1.773842   -0.385191
H        3.739304    2.219080    0.732305
H        5.309749    1.708169    1.361598
C        5.296165   -0.906720    0.444753
H        5.806528   -0.756353   -0.514225
H        6.027682   -0.734655    1.240592
H        4.977407   -1.953416    0.500517

38
Pd-L-c_185, G=-1126.449816 a.u.
C       -4.562551    1.324076    0.420809
C       -3.245773    1.643944    0.162911
C       -2.124176    0.813653   -0.149036
C       -5.231593    0.067889    0.444694
C       -2.254214   -0.600904   -0.135491
C       -4.695278   -1.181645    0.265443
C       -3.329002   -1.492263    0.027162
H       -5.203652    2.178114    0.626820
H       -3.031258    2.707709    0.188485
H       -6.299713    0.112803    0.639003
H       -5.369588   -2.031415    0.332083
C       -1.447379   -2.674463   -0.272101
H       -0.631743   -3.368644   -0.405405
C       -2.777534   -2.816872   -0.074379
H       -3.323553   -3.746973   -0.001839
O       -1.106481   -1.344296   -0.310077
P       -0.580951    1.513223   -0.726058
C       -0.503535    3.226459   -0.006361
H        0.503846    3.604841   -0.202863
H       -1.205528    3.898549   -0.510050
H       -0.679361    3.246326    1.073298
Pd       0.962729   -0.053079   -0.030525
C        2.595804    1.083084    0.297323
C        3.385093   -0.151550    0.665543
H        2.404442    1.798864    1.097779
H        2.889627    1.573807   -0.632944
H        2.727924   -1.072310    0.510249
H        3.591216   -0.179763    1.742426
C        4.666766   -0.414503   -0.161894
H        4.391387   -0.334654   -1.223512
C        5.205635   -1.827539    0.095397
H        5.473009   -1.963164    1.150779
H        4.469092   -2.596692   -0.168886
H        6.105866   -2.012511   -0.499640
C        5.726935    0.653107    0.148942
H        6.027663    0.612093    1.203308
H        6.623404    0.490410   -0.458447
H        5.362316    1.665442   -0.058771

40
Pd-L-c_186, G=-1127.690431 a.u.
C       -3.361451    1.622192    0.089831
C       -2.264760    0.752843    0.028004
C       -2.338780   -0.635214    0.114251
C       -3.629539   -1.163359    0.275403
C       -4.753164   -0.323277    0.341965
C       -4.637570    1.064201    0.251309
H       -3.771503   -2.237713    0.350753
H       -5.734688   -0.769329    0.467105
H       -5.518894    1.695510    0.304928
C       -0.989707   -2.782532   -1.377056
H       -0.093581   -3.405745   -1.455389
H       -1.857929   -3.428903   -1.211265
H       -1.121946   -2.236305   -2.314563
C       -1.477274    2.819088   -0.170344
H       -0.663997    3.517109   -0.293712
C       -0.701392   -2.632335    1.523966
H       -1.577854   -3.284551    1.598240
H        0.199684   -3.252311    1.488436
H       -0.653841   -1.991933    2.408481
O       -1.099806    1.475235   -0.131681
C       -2.813959    2.956013   -0.042197
H       -3.357106    3.890686   -0.040686
P       -0.791010   -1.592190    0.010285
Pd       0.792590    0.056776   -0.235593
C        2.481470   -1.048310   -0.334606
C        3.257021    0.231479   -0.514599
H        2.454555   -1.728452   -1.186676
H        2.643725   -1.573743    0.608807
H        2.529107    1.120664   -0.451964
H        3.643009    0.321514   -1.536967
C        4.351171    0.531889    0.537942
H        3.897970    0.388673    1.529602
C        4.835412    1.983403    0.429150
H        5.275653    2.181210   -0.555990
H        4.016895    2.697395    0.584543
H        5.602994    2.191231    1.181412
C        5.515055   -0.459393    0.384144
H        5.992849   -0.354556   -0.597798
H        6.278557   -0.272074    1.146177
H        5.185633   -1.499256    0.489977

34
Pd-L-c_187, G=-1143.420597 a.u.
C       -4.631614   -1.415964    0.332401
C       -3.306724   -1.782706    0.235209
C       -2.124459   -0.991145    0.081852
C       -5.248709   -0.135556    0.311457
C       -2.198471    0.422634    0.005014
C       -4.648409    1.092022    0.184418
C       -3.259423    1.347340    0.044813
H       -5.322058   -2.248525    0.443883
H       -3.112751   -2.851131    0.281140
H       -6.330897   -0.137361    0.408542
H       -5.291560    1.967997    0.189658
C       -1.329679    2.463419   -0.194959
H       -0.487784    3.128747   -0.310699
C       -2.664272    2.650112   -0.086505
H       -3.187039    3.596225   -0.096478
O       -1.024420    1.125772   -0.142019
S       -0.637901   -1.853108   -0.001147
Pd       0.963568   -0.166769   -0.248351
C        2.638258   -1.286541   -0.345923
C        3.390473   -0.001201   -0.495706
H        2.583208   -1.945179   -1.212930
H        2.766682   -1.826249    0.593899
H        2.618091    0.871390   -0.453846
H        3.796343    0.117715   -1.507243
C        4.432981    0.337933    0.594044
H        3.955010    0.163938    1.568503
C        4.859614    1.809175    0.514560
H        5.320930    2.036370   -0.454499
H        4.007745    2.487107    0.652383
H        5.594631    2.039735    1.292181
C        5.640774   -0.603879    0.465834
H        6.143488   -0.469741   -0.499937
H        6.372070   -0.393373    1.252962
H        5.349492   -1.656625    0.552081

32
Pd-L-c_188, G=-1104.937884 a.u.
C        1.648739    2.369138    0.076401
C        2.990558    2.382702    0.237657
C        3.437948    1.003836    0.239216
C        2.285474    0.232483    0.072023
C        4.667500    0.336249    0.360993
C        2.206840   -1.156680    0.009453
C        3.457204   -1.789028    0.134986
C        4.645810   -1.057299    0.305231
H        5.596954    0.881268    0.492818
H        0.893176    3.136121    0.014454
H        3.601568    3.268853    0.344171
H        5.580495   -1.604785    0.396187
O        1.176283    1.066628   -0.029330
H        3.496245   -2.873672    0.098030
S        0.666940   -1.993486   -0.207473
Pd      -0.724744   -0.001765   -0.290423
C       -2.218914    1.470321   -0.390330
C       -3.041675    0.270485   -0.507529
H       -2.071594    2.085532   -1.277125
H       -2.259605    2.023824    0.548269
H       -2.272657   -0.731420   -0.503529
H       -3.463802    0.115089   -1.506555
C       -4.033052   -0.078588    0.617942
H       -3.525390    0.122116    1.570975
C       -4.441548   -1.557185    0.586479
H       -4.927493   -1.812459   -0.364087
H       -3.574649   -2.215909    0.712552
H       -5.150742   -1.778718    1.391207
C       -5.260389    0.842099    0.513339
H       -5.790879    0.683430   -0.434303
H       -5.964287    0.634602    1.326921
H       -4.977399    1.898887    0.568532

36
Pd-L-c_189, G=-1144.604382 a.u.
C       -1.531842   -2.501604    0.417970
C       -2.877541   -2.585254    0.423283
C       -3.390095   -1.250320    0.187861
C       -2.265159   -0.428977    0.057149
C       -4.657856   -0.661618    0.069579
C       -2.308652    0.937286   -0.189252
C       -3.582087    1.501200   -0.320015
C       -4.734415    0.707639   -0.182059
H       -5.559739   -1.257820    0.163859
H       -0.734173   -3.214960    0.549861
H       -3.451937   -3.488343    0.576699
H       -5.707116    1.177551   -0.285935
O       -1.113588   -1.181311    0.198369
H       -3.679171    2.560613   -0.536599
S       -0.791132    1.875086   -0.381205
C       -0.668351    2.728236    1.248167
H        0.262725    3.299919    1.231223
H       -1.512181    3.412840    1.351872
H       -0.655255    2.008280    2.067484
Pd       0.779881   -0.090637   -0.251078
C        2.242074   -1.555407   -0.258534
C        3.107102   -0.422075   -0.575959
H        1.993074   -2.262696   -1.049782
H        2.306904   -1.986099    0.741793
H        2.362651    0.577731   -0.610040
H        3.439335   -0.402288   -1.619624
C        4.201074    0.005757    0.422953
H        3.766872   -0.051744    1.430416
C        4.673284    1.442726    0.168075
H        5.092322    1.550269   -0.839769
H        3.855139    2.165706    0.275535
H        5.454883    1.719322    0.882041
C        5.367145   -0.994468    0.331065
H        5.818897   -0.984741   -0.668182
H        6.147113   -0.725670    1.050543
H        5.043855   -2.018175    0.548800

38
Pd-L-c_190, G=-836.057579 a.u.
C       -3.057139    2.023822    0.218226
C       -2.306253    3.146645    0.129194
C       -0.873079    1.405325   -0.059196
H       -2.593759    4.186179    0.170255
N       -0.980663    2.746246   -0.039361
N       -2.164887    0.957412    0.100946
C        0.137530    3.678605   -0.178104
H       -0.009983    4.308492   -1.059331
H        0.210965    4.307115    0.713324
H        1.053516    3.100282   -0.293202
H       -4.119820    1.905110    0.351214
C       -2.440045   -0.426205    0.125606
C       -3.726322   -0.937781    0.284225
N       -1.358775   -1.220589   -0.017354
C       -3.891563   -2.320802    0.293894
H       -4.578463   -0.278817    0.397145
C       -1.529488   -2.555649   -0.006652
C       -2.777568   -3.147333    0.146324
H       -4.883294   -2.744585    0.415762
H       -0.630948   -3.148583   -0.125363
H       -2.867362   -4.227623    0.148733
Pd       0.489179   -0.182569   -0.243535
C        1.915196   -1.684925   -0.439170
C        2.816338   -0.531056   -0.534457
H        1.729733   -2.262229   -1.344772
H        1.965696   -2.282605    0.472105
H        2.119669    0.493746   -0.445624
H        3.210899   -0.364861   -1.542917
C        3.877906   -0.312882    0.562140
H        3.394832   -0.509993    1.529061
C        4.411252    1.125345    0.564855
H        4.879754    1.376542   -0.394927
H        3.612581    1.853309    0.755734
H        5.167823    1.254282    1.345210
C        5.015610   -1.329321    0.366986
H        5.519024   -1.177246   -0.595767
H        5.765974   -1.214418    1.156055
H        4.646944   -2.360117    0.397065

40
Pd-L-c_191, G=-912.269609 a.u.
C       -2.896799    1.666374    0.131945
C       -2.282090    2.889591    0.055346
C       -0.621642    1.335609   -0.109631
H       -2.692720    3.886644    0.090738
N       -0.917744    2.654653   -0.089388
N       -1.846551    0.742393    0.027040
C        0.074290    3.723656   -0.207300
H       -0.139242    4.333060   -1.089293
H        0.051181    4.352275    0.686677
H        1.058163    3.267072   -0.308329
C       -2.034300   -0.628852    0.056729
C       -3.342274   -1.126423    0.200872
N       -0.927645   -1.381938   -0.057978
C       -3.464961   -2.526839    0.223359
C       -1.077003   -2.717333   -0.033304
C       -2.328910   -3.321134    0.105955
H       -4.446290   -2.979473    0.332036
H       -0.171039   -3.303836   -0.127802
H       -2.399844   -4.402931    0.120580
C       -4.440412   -0.184329    0.312091
H       -5.444963   -0.579675    0.422959
C       -4.230104    1.159181    0.279185
H       -5.053198    1.860178    0.362071
Pd       0.854859   -0.187164   -0.260101
C        2.373585   -1.593882   -0.420016
C        3.205540   -0.387600   -0.507162
H        2.237903   -2.186416   -1.324564
H        2.441618   -2.182078    0.496234
H        2.447981    0.589621   -0.439150
H        3.609301   -0.206471   -1.509435
C        4.231578   -0.101282    0.607727
H        3.741831   -0.319480    1.566742
C        4.679624    1.365774    0.608941
H        5.152289    1.636808   -0.343373
H        3.835899    2.046870    0.777001
H        5.411202    1.544418    1.403219
C        5.430228   -1.050683    0.442529
H        5.942296   -0.876308   -0.511848
H        6.157339   -0.886261    1.244509
H        5.122247   -2.101226    0.474354

36
Pd-L-c_192, G=-797.529558 a.u.
C       -3.471568    1.394509    0.251689
C       -2.434633   -0.910149    0.161465
C       -3.446031   -1.842737    0.321045
C       -2.931156    2.640478    0.149550
C       -1.234406    1.150147   -0.047446
H       -3.393241    3.614830    0.190136
N       -1.564556    2.470247   -0.032660
N       -2.422251    0.502726    0.129260
C       -0.614123    3.558696   -0.191702
H       -0.852069    4.150582   -1.081695
H       -0.627041    4.211424    0.687307
H        0.380819    3.126893   -0.303855
C       -1.439016   -2.857875    0.062770
H       -0.618000   -3.554129   -0.037235
C       -2.792913   -3.104507    0.256124
H       -3.262038   -4.076443    0.341491
H       -4.490983    1.074646    0.397947
H       -4.502215   -1.654047    0.463828
N       -1.220651   -1.507856    0.004904
Pd       0.364287   -0.228845   -0.238478
C        1.970899   -1.512869   -0.429212
C        2.730082   -0.242552   -0.547460
H        1.891456   -2.130575   -1.323085
H        2.129422   -2.092485    0.481262
H        1.957883    0.678713   -0.474829
H        3.127990   -0.070820   -1.555161
C        3.778035    0.079282    0.537060
H        3.316094   -0.143714    1.508875
C        4.181928    1.559498    0.522238
H        4.627857    1.837272   -0.441893
H        3.317683    2.212678    0.695152
H        4.921426    1.772502    1.302384
C        5.004296   -0.830082    0.363348
H        5.495834   -0.644253   -0.600667
H        5.740923   -0.644831    1.153629
H        4.724827   -1.888239    0.399051

38
Pd-L-c_193, G=-873.735831 a.u.
C       -3.168264    1.224688    0.159959
C       -1.975519   -0.867447    0.065608
C       -3.132428   -1.627929    0.216114
C       -4.362219   -0.904852    0.344003
C       -4.384543    0.475902    0.317358
C       -2.740991    2.540155    0.081470
C       -0.859687    1.244307   -0.109222
H       -5.301265   -1.439665    0.464358
H       -5.320126    1.015782    0.414540
H       -3.289573    3.467599    0.124245
N       -1.355674    2.512406   -0.079538
N       -1.984543    0.496510    0.038243
C       -0.536689    3.707720   -0.202554
H       -0.841464    4.291643   -1.077137
H       -0.631316    4.330204    0.693203
H        0.502430    3.398748   -0.319583
C       -1.255660   -2.890570    0.021392
H       -0.533087   -3.692428   -0.047458
C       -2.631825   -2.977211    0.184325
H       -3.203483   -3.892307    0.269500
N       -0.842457   -1.565105   -0.053468
Pd       0.763645   -0.222313   -0.267298
C        2.363039   -1.503267   -0.421682
C        3.135662   -0.240437   -0.519410
H        2.290106   -2.117490   -1.318650
H        2.487743   -2.085956    0.492112
H        2.363073    0.680034   -0.469884
H        3.561139   -0.072968   -1.516343
C        4.153762    0.074896    0.594991
H        3.662537   -0.144244    1.553154
C        4.565520    1.552938    0.589680
H        5.040445    1.826892   -0.361523
H        3.700207    2.210600    0.736983
H        5.283628    1.762168    1.390426
C        5.378891   -0.842157    0.456510
H        5.897547   -0.661718   -0.494135
H        6.094602   -0.658509    1.266018
H        5.093606   -1.899075    0.487961

35
Pd-L-c_194, G=-780.329913 a.u.
C       -2.193108    1.188673    0.085267
C       -3.048831    2.302682    0.192295
C       -2.234214    3.435346    0.074000
C       -0.919213    2.965781   -0.099484
N       -0.892264    1.618454   -0.092912
H       -4.122101    2.285622    0.336812
H       -2.546385    4.471516    0.108068
H       -0.009995    3.541230   -0.226910
C       -2.434677   -0.218171    0.126564
C       -3.711114   -0.804946    0.299635
N       -1.340385   -1.036692   -0.013494
C       -3.848081   -2.178409    0.325909
H       -4.572051   -0.154657    0.409797
C       -1.485707   -2.375221    0.013474
C       -2.712718   -2.994359    0.179915
H       -4.830137   -2.624460    0.458797
H       -0.574341   -2.950463   -0.104232
H       -2.779627   -4.076488    0.194968
Pd       0.452488   -0.003281   -0.257910
C        1.887287   -1.454577   -0.427558
C        2.797410   -0.283494   -0.545260
H        1.756168   -2.067178   -1.320856
H        1.983138   -2.048475    0.484215
H        2.136097    0.713808   -0.487883
H        3.221530   -0.167738   -1.549916
C        3.863993   -0.076760    0.549100
H        3.370229   -0.239250    1.517269
C        4.431116    1.348833    0.529057
H        4.914066    1.567888   -0.432163
H        3.644684    2.095923    0.690000
H        5.182902    1.481068    1.315078
C        4.979919   -1.121216    0.391340
H        5.497808   -0.998834   -0.568858
H        5.725701   -1.014145    1.187202
H        4.584053   -2.141735    0.431800

35
Pd-L-c_195, G=-800.572886 a.u.
C       -1.471715   -2.910412    0.125626
C       -2.800657   -3.116675    0.303077
C       -3.423751   -1.828408    0.324594
C       -2.439803   -0.895430    0.158550
O       -1.225066   -1.556822    0.034364
H       -0.608170   -3.550771    0.044705
H       -3.289640   -4.074709    0.407564
H       -4.479082   -1.631556    0.449169
C       -2.397861    0.556165    0.086880
C       -3.566693    1.322747    0.199300
N       -1.185449    1.140604   -0.093817
C       -3.481196    2.707210    0.123575
H       -4.523471    0.833368    0.343354
C       -1.115709    2.482837   -0.166140
C       -2.231810    3.303714   -0.063203
H       -4.377195    3.314053    0.208700
H       -0.125812    2.901078   -0.312048
H       -2.120762    4.380288   -0.128377
Pd       0.522597   -0.225902   -0.248876
C        2.195542   -1.413549   -0.411198
C        2.870231   -0.122196   -0.538493
H        2.091919   -2.035406   -1.300838
H        2.330398   -1.967880    0.519071
H        1.970460    0.737684   -0.473019
H        3.217980    0.095730   -1.554144
C        3.857591    0.332704    0.553862
H        3.420325    0.063126    1.524753
C        4.086720    1.848989    0.519684
H        4.497111    2.167384   -0.446477
H        3.157029    2.404371    0.696306
H        4.799578    2.145277    1.295109
C        5.176815   -0.439512    0.376073
H        5.640696   -0.212762   -0.591548
H        5.886099   -0.153794    1.159400
H        5.025510   -1.522735    0.435293

37
Pd-L-c_196, G=-876.759774 a.u.
C       -4.494866   -0.954483    0.314121
C       -3.175245   -1.422504    0.200698
C       -2.020137   -0.634732    0.051910
C       -4.947626    0.364695    0.304402
C       -1.824514    0.736118   -0.025215
C       -4.231571    1.566939    0.181337
C       -2.857756    1.766128    0.034557
H       -5.258798   -1.720520    0.422953
H       -6.022960    0.481179    0.407782
H       -4.835586    2.471785    0.203495
O       -0.912959   -1.448856   -0.026234
N       -0.603488    1.289496   -0.172165
C       -0.802908    2.648311   -0.211210
H        0.041955    3.314979   -0.326450
C       -1.363674   -2.763050    0.072821
C       -2.703838   -2.794177    0.209377
H       -3.314544   -3.680901    0.307228
H       -0.594744   -3.517939    0.025898
C       -2.140140    2.985448   -0.090597
H       -2.559393    3.982086   -0.091764
Pd       1.009265   -0.148455   -0.275679
C        2.621995   -1.432054   -0.386909
C        3.367251   -0.182160   -0.497493
H        2.505088   -2.049386   -1.278158
H        2.694855   -1.988332    0.549196
H        2.507359    0.727836   -0.460097
H        3.752465    0.016750   -1.503482
C        4.342615    0.229676    0.622228
H        3.864462   -0.015175    1.580293
C        4.645224    1.733123    0.591594
H        5.098922    2.027438   -0.362786
H        3.738624    2.332906    0.738583
H        5.348698    1.997074    1.387088
C        5.627823   -0.605660    0.484587
H        6.129566   -0.404975   -0.469817
H        6.327345   -0.351038    1.287267
H        5.422777   -1.680162    0.541794

33
Pd-L-c_197, G=-762.047084 a.u.
C       -1.874278   -2.602879    0.135316
C       -3.213440   -2.654169    0.333827
C       -3.702184   -1.305443    0.364438
C       -2.631656   -0.470228    0.181358
O       -1.490551   -1.270955    0.038310
H       -1.081240   -3.325740    0.040717
H       -3.800754   -3.555292    0.447725
H       -4.725845   -0.990511    0.504882
C       -2.381195    0.937451    0.100047
C       -3.242789    2.036808    0.192019
N       -1.085520    1.375828   -0.106517
C       -2.438956    3.183247    0.035263
H       -4.313334    2.002187    0.351448
C       -1.129030    2.733220   -0.144474
H       -2.767557    4.214873    0.049788
H       -0.226430    3.311680   -0.298505
Pd       0.355183   -0.137247   -0.263394
C        1.903197   -1.503397   -0.430703
C        2.678151   -0.264824   -0.551350
H        1.776500   -2.116107   -1.323184
H        2.013067   -2.075215    0.491987
H        1.874590    0.687475   -0.507736
H        3.071164   -0.082336   -1.557828
C        3.690350    0.098599    0.551253
H        3.217393   -0.132832    1.515202
C        4.050037    1.589981    0.531740
H        4.500601    1.875278   -0.427663
H        3.166334    2.218677    0.692102
H        4.773580    1.823796    1.320043
C        4.942995   -0.779700    0.397833
H        5.441756   -0.588409   -0.560955
H        5.662235   -0.563574    1.195547
H        4.695336   -1.845764    0.442272

39
Pd-L-s_001, G=-853.233120 a.u.
C       -3.038986   -2.616614    0.264384
C       -3.521394   -1.345796    0.307454
C       -1.250701   -1.253866    0.009174
N       -1.663678   -2.540056    0.083393
H       -3.557265   -3.559508    0.346981
H       -4.523393   -0.968868    0.432495
C       -3.354741    1.765430    0.230906
C       -2.732182    2.970234    0.128412
H       -4.392923    1.510604    0.369439
H       -3.142112    3.968008    0.162828
N       -2.332045    0.837701    0.116532
N       -2.406528   -0.542311    0.149211
N       -1.373804    2.726643   -0.042207
C       -1.102855    1.401491   -0.052538
C       -0.794466   -3.714217   -0.011612
H       -0.859563   -4.297152    0.910669
H       -1.100572   -4.331759   -0.859854
H        0.227149   -3.371924   -0.157542
C       -0.368573    3.779448   -0.193004
H       -0.362328    4.418787    0.693539
H        0.606435    3.307057   -0.307677
H       -0.588514    4.381067   -1.078692
Pd       0.407915   -0.100472   -0.227038
C        1.985831   -1.421391   -0.415180
C        2.793408   -0.174733   -0.539102
H        1.907666   -2.040041   -1.309121
H        2.148182   -2.003090    0.493684
H        2.066901    0.765171   -0.457992
H        3.182613   -0.026884   -1.553181
C        3.867881    0.099953    0.535855
H        3.408417   -0.099638    1.514378
C        4.335643    1.560696    0.506729
H        3.506302    2.255298    0.692014
H        5.094234    1.740508    1.275315
H        4.780974    1.814608   -0.463413
C        5.048201   -0.865636    0.345201
H        4.728215   -1.912050    0.393622
H        5.533396   -0.705456   -0.625761
H        5.802095   -0.706875    1.123414

41
Pd-L-s_002, G=-929.437405 a.u.
C       -2.670196   -2.662759    0.186794
C       -3.130939   -1.365486    0.209416
C       -0.826459   -1.337692   -0.042082
N       -1.287428   -2.617469    0.035336
H       -3.204393   -3.596920    0.264686
C       -3.141568    1.460773    0.146883
C       -2.689154    2.758229    0.066902
H       -3.229890    3.691328    0.103083
N       -1.968408    0.727296    0.037513
N       -1.966833   -0.627043    0.067459
N       -1.306130    2.710035   -0.081869
C       -0.827537    1.432488   -0.103185
C       -0.442203   -3.810788   -0.033355
H       -0.547520   -4.393345    0.885423
H       -0.731952   -4.422003   -0.891933
H        0.591457   -3.489324   -0.145884
C       -0.463564    3.900693   -0.203786
H       -0.565089    4.523467    0.688797
H        0.571199    3.575203   -0.305105
H       -0.753664    4.475092   -1.087411
C       -4.376518    0.727707    0.297320
H       -5.304666    1.280276    0.385112
C       -4.372212   -0.635978    0.327725
H       -5.295567   -1.191867    0.440117
Pd       0.783541   -0.071290   -0.247578
C        2.392732   -1.339515   -0.398934
C        3.182861   -0.079464   -0.511992
H        2.334442   -1.963043   -1.291027
H        2.538988   -1.915221    0.516465
H        2.438860    0.841090   -0.449770
H        3.591601    0.066758   -1.518661
C        4.231634    0.212607    0.583867
H        3.753702    0.013322    1.553587
C        4.681373    1.679015    0.555376
H        3.839421    2.363872    0.717368
H        5.420791    1.872863    1.339109
H        5.144640    1.932278   -0.406491
C        5.427275   -0.739538    0.424078
H        5.119695   -1.789786    0.473099
H        5.930518   -0.579700   -0.537712
H        6.162975   -0.566484    1.216526

23
Pd-L-s_003, G=-1321.289044 a.u.
C        3.423836    0.834699   -0.233597
H        4.316131    1.444436   -0.317519
C        3.472856   -0.485151   -0.357612
H        4.396950   -1.018285   -0.547362
Cl       2.096739   -1.571129   -0.240842
Cl       1.985489    1.777720    0.072065
Pd       0.149210   -0.072370    0.196557
C       -1.413286   -1.392188    0.329989
C       -2.216043   -0.182185    0.560246
H       -1.206602   -2.054800    1.171137
H       -1.505861   -1.894606   -0.634504
H       -1.440449    0.747493    0.512359
H       -2.548965   -0.082134    1.599578
C       -3.299502    0.203013   -0.472020
H       -2.867898    0.054581   -1.471254
C       -3.716328    1.671600   -0.325206
H       -2.873220    2.353732   -0.490836
H       -4.490565    1.920937   -1.056793
H       -4.126886    1.870822    0.672056
C       -4.498640   -0.746429   -0.304038
H       -4.213600   -1.795127   -0.444008
H       -4.948406   -0.644671    0.690880
H       -5.269541   -0.505563   -1.042707

29
Pd-L-s_004, G=-1474.906198 a.u.
C       -3.810106    1.485716    0.078328
C       -2.618525    0.763129    0.017203
C       -2.641433   -0.626772    0.130289
C       -3.845214   -1.306988    0.304534
C       -5.034563   -0.581709    0.365301
C       -5.016524    0.809132    0.252576
H       -3.785552    2.566552   -0.010542
H       -3.847172   -2.388365    0.390813
H       -5.972278   -1.110432    0.500850
H       -5.940827    1.375479    0.299410
Cl      -1.169341   -1.627270    0.063376
Cl      -1.125045    1.687505   -0.205736
Pd       0.743997   -0.090480   -0.257880
C        2.338776   -1.372371   -0.324432
C        3.123977   -0.140666   -0.498846
H        2.195262   -2.029824   -1.182506
H        2.396647   -1.886007    0.636776
H        2.327851    0.771049   -0.485392
H        3.511844   -0.022471   -1.517004
C        4.141829    0.255440    0.593878
H        3.660006    0.087487    1.566749
C        4.534292    1.734020    0.484645
H        3.668548    2.396090    0.609744
H        5.261746    1.992232    1.259976
H        4.994247    1.952476   -0.486752
C        5.368849   -0.666041    0.483534
H        5.099239   -1.721970    0.597125
H        5.869877   -0.544122   -0.484322
H        6.093121   -0.417436    1.265625

23
Pd-L-s_005, G=-600.546638 a.u.
C       -3.511483    0.848236    0.193152
H       -4.351919    1.527858    0.224607
C       -3.551835   -0.457009    0.401586
H       -4.421846   -1.053900    0.635289
F       -2.392752   -1.196025    0.327120
F       -2.322021    1.457134   -0.094765
Pd      -0.440070   -0.050558   -0.175813
C        1.084989   -1.395167   -0.228191
C        1.911390   -0.225432   -0.547375
H        0.845044   -2.107842   -1.019170
H        1.164720   -1.829961    0.770530
H        1.135195    0.717819   -0.554341
H        2.231170   -0.194564   -1.595021
C        3.004012    0.223544    0.447003
H        2.582412    0.142022    1.457972
C        3.425590    1.677198    0.199539
H        2.587533    2.373070    0.329521
H        4.208922    1.969110    0.905096
H        3.826154    1.808600   -0.812828
C        4.195857   -0.743161    0.326612
H        3.906963   -1.778499    0.539140
H        4.634592   -0.709339   -0.677710
H        4.976133   -0.457938    1.039148

29
Pd-L-s_006, G=-754.171308 a.u.
C       -3.721801    1.498335    0.006550
C       -2.554158    0.757580   -0.027690
C       -2.573868   -0.618420    0.138475
C       -3.753120   -1.309084    0.344583
C       -4.941150   -0.571199    0.381437
C       -4.925145    0.816115    0.214350
H       -3.682481    2.574256   -0.126163
H       -3.736824   -2.386284    0.471138
H       -5.880859   -1.088849    0.541731
H       -5.853071    1.377182    0.244784
F       -1.339716    1.375422   -0.229378
F       -1.368376   -1.302716    0.093184
Pd       0.545427   -0.084257   -0.260224
C        2.108620   -1.381370   -0.278076
C        2.914369   -0.175245   -0.503027
H        1.939098   -2.068205   -1.109022
H        2.149172   -1.855680    0.704811
H        2.110831    0.744773   -0.524628
H        3.295781   -0.094241   -1.527107
C        3.930925    0.266248    0.571373
H        3.452576    0.133098    1.551146
C        4.319867    1.740440    0.404796
H        3.453378    2.405183    0.508574
H        5.049498    2.028125    1.167434
H        4.776113    1.923202   -0.575586
C        5.158549   -0.658490    0.489051
H        4.890781   -1.709548    0.644349
H        5.655554   -0.572362   -0.484586
H        5.885129   -0.378627    1.258263

31
Pd-L-s_007, G=-590.195516 a.u.
N        1.887784    1.483430   -0.024719
C        3.025643    0.938578   -0.243490
H        3.942025    1.520330   -0.369495
C        3.096233   -0.531765   -0.327111
H        4.059217   -1.011012   -0.514984
N        2.023796   -1.220003   -0.176942
C        1.773375    2.932073    0.066704
H        1.064451    3.274734   -0.694274
H        1.357287    3.187809    1.046789
H        2.735280    3.438911   -0.069904
C        2.062980   -2.676885   -0.254342
H        1.691342   -3.088710    0.688632
H        1.392194   -3.003980   -1.054332
H        3.075532   -3.047648   -0.446082
Pd       0.299417   -0.057232    0.176389
C       -1.229398   -1.392032    0.383907
C       -2.048540   -0.174897    0.577016
H       -1.053062   -2.029124    1.250999
H       -1.375292   -1.946432   -0.544776
H       -1.304999    0.772048    0.492294
H       -2.385197   -0.046595    1.611876
C       -3.155685    0.141823   -0.451193
H       -2.733056   -0.030897   -1.450795
C       -3.612098    1.603210   -0.356737
H       -2.787464    2.300458   -0.551564
H       -4.397530    1.808034   -1.090714
H       -4.020486    1.828017    0.636226
C       -4.330358   -0.827919   -0.240591
H       -4.018948   -1.873526   -0.339572
H       -4.774775   -0.698698    0.753849
H       -5.113688   -0.638167   -0.981393

37
Pd-L-s_008, G=-818.847844 a.u.
C       -0.860460    2.723763   -0.138777
C       -1.938940    3.598450   -0.028924
C       -3.211848    3.058845    0.138949
C       -3.361455    1.674159    0.190534
C       -2.234709    0.854062    0.073537
N       -1.000825    1.391256   -0.089113
H       -4.080677    3.703262    0.228691
H        0.150445    3.094142   -0.271228
H       -1.776407    4.669650   -0.075042
H       -4.348671    1.248189    0.320015
C       -2.303623   -0.629697    0.115898
C       -3.500686   -1.333598    0.280796
N       -1.128989   -1.300999   -0.015821
C       -3.489514   -2.726092    0.309438
H       -4.439204   -0.804121    0.386801
C       -1.118408   -2.644131    0.011421
C       -2.276946   -3.397488    0.172132
H       -4.417056   -3.275111    0.437275
H       -0.150770   -3.117917   -0.099498
H       -2.219248   -4.480181    0.187948
Pd       0.577342   -0.105188   -0.251027
C        2.140292   -1.404751   -0.418908
C        2.940492   -0.164683   -0.534273
H        2.031525   -2.018784   -1.313728
H        2.261024   -1.984188    0.498476
H        2.170768    0.763442   -0.461614
H        3.328969    0.002764   -1.545110
C        3.985209    0.145830    0.557872
H        3.517135   -0.069211    1.528552
C        4.407574    1.620359    0.533780
H        3.555571    2.289460    0.708861
H        5.149801    1.821139    1.312668
H        4.858313    1.888233   -0.429894
C        5.195100   -0.786154    0.379758
H        4.906052   -1.841652    0.427569
H        5.687193   -0.612742   -0.585204
H        5.933718   -0.602788    1.166833

39
Pd-L-s_009, G=-895.068818 a.u.
C       -1.773929    3.525445   -0.079222
C       -3.008569    2.925713    0.068097
C       -3.098561    1.515346    0.116399
C       -1.892053    0.781066    0.009188
C       -0.627877    2.715252   -0.177728
C       -4.340970    0.812511    0.266518
C       -1.930239   -0.657997    0.051156
C       -3.172069   -1.323704    0.199723
C       -4.376097   -0.549325    0.306590
C       -3.158697   -2.736530    0.234761
H       -4.093297   -3.278558    0.347734
C       -1.959188   -3.411403    0.124743
C       -0.770803   -2.676005   -0.020232
H       -5.256921    1.390178    0.347702
H       -1.671226    4.604288   -0.120344
H       -3.912122    3.523644    0.147003
H        0.355791    3.158445   -0.294399
H       -5.319933   -1.074096    0.420205
H       -1.914909   -4.494667    0.147681
H        0.186507   -3.175984   -0.109487
N       -0.754548   -1.344170   -0.055771
N       -0.680442    1.386729   -0.134982
Pd       0.929123   -0.101879   -0.265826
C        2.513273   -1.376864   -0.402085
C        3.298212   -0.125904   -0.508339
H        2.427591   -1.995492   -1.296191
H        2.625374   -1.951357    0.519440
H        2.515128    0.791040   -0.452984
H        3.702488    0.042316   -1.512852
C        4.319689    0.201819    0.600719
H        3.837154   -0.015091    1.563881
C        4.723863    1.681453    0.577807
H        3.860469    2.340374    0.734438
H        5.449407    1.894783    1.369005
H        5.188488    1.950944   -0.378804
C        5.544096   -0.715556    0.448131
H        5.267438   -1.774419    0.495320
H        6.051010   -0.539947   -0.508739
H        6.266358   -0.519802    1.247326

37
Pd-L-s_010, G=-743.775350 a.u.
C       -3.605052   -1.310175    0.259111
C       -2.306514   -0.677242    0.103850
C       -4.729650   -0.558117    0.331534
C       -2.261912    0.832549    0.021301
C       -3.520836    1.557141    0.111062
C       -4.688645    0.889266    0.259164
H       -5.694200   -1.043595    0.445045
H       -5.622838    1.438471    0.324117
N       -1.082934    1.358656   -0.124298
N       -1.163685   -1.300932    0.026215
H       -3.676740   -2.388313    0.310540
H       -3.519930    2.637805    0.055917
C       -1.026826   -2.751702    0.092680
H       -0.645542   -3.108995   -0.869847
H       -0.282323   -2.992138    0.856586
H       -1.953971   -3.276561    0.326260
C       -0.838884    2.789268   -0.221025
H       -0.125368    3.067227    0.562429
H       -0.359872    2.989928   -1.186115
H       -1.727812    3.416002   -0.128980
Pd       0.518523   -0.101683   -0.233525
C        2.110137   -1.377487   -0.358883
C        2.888140   -0.126533   -0.515685
H        2.014023   -2.025482   -1.230370
H        2.239947   -1.923754    0.577061
H        2.108449    0.791203   -0.469947
H        3.272453    0.013095   -1.532403
C        3.931581    0.233349    0.563603
H        3.467515    0.046309    1.542099
C        4.336745    1.710868    0.487530
H        3.477468    2.376423    0.638976
H        5.076735    1.947080    1.258524
H        4.784456    1.949800   -0.485056
C        5.151411   -0.690715    0.415120
H        4.874651   -1.747148    0.500218
H        5.639795   -0.545213   -0.556272
H        5.889180   -0.471611    1.193770

35
Pd-L-s_011, G=-817.558621 a.u.
C       -3.194510   -1.424502    0.221702
C       -1.986990   -0.647370    0.061967
C       -4.375022   -0.749034    0.319542
C       -2.026307    0.771680    0.008706
C       -3.288787    1.475456    0.113854
C       -4.423639    0.737543    0.264393
C       -2.884359    2.887210    0.012186
H       -3.532657    3.751754    0.045294
C       -1.532957    2.885502   -0.132180
H       -5.320690   -1.270313    0.440518
H       -5.401711    1.202846    0.349074
H       -0.860702    3.725071   -0.239491
N       -0.993446    1.552576   -0.133964
C       -1.354452   -2.741752    0.076118
H       -0.629171   -3.541060    0.029474
N       -0.910127   -1.380009   -0.025011
C       -2.703721   -2.810689    0.223832
H       -3.296720   -3.709202    0.322989
Pd       0.767259   -0.074524   -0.263414
C        2.353632   -1.326402   -0.393033
C        3.147952   -0.080348   -0.522915
H        2.243070   -1.957559   -1.275371
H        2.452564   -1.887552    0.537919
H        2.378495    0.832780   -0.477992
H        3.549522    0.060280   -1.532946
C        4.181669    0.246281    0.577117
H        3.698882    0.056730    1.545952
C        4.611065    1.717912    0.522820
H        3.760326    2.395084    0.668741
H        5.343328    1.932845    1.307264
H        5.077223    1.959636   -0.440322
C        5.387517   -0.696998    0.436078
H        5.093038   -1.749920    0.507667
H        5.891934   -0.550553   -0.526918
H        6.117814   -0.497653    1.226907

37
Pd-L-s_012, G=-856.527589 a.u.
C       -4.327783   -1.199209    0.318835
C       -2.981188   -1.557328    0.189540
C       -1.875598   -0.646646    0.038427
C       -4.905429    0.076715    0.332010
C       -1.862293    0.751437   -0.015861
C       -4.314916    1.343919    0.221355
C       -2.966897    1.679752    0.065656
H       -5.026836   -2.028281    0.424003
H       -5.987326    0.086406    0.446344
H       -5.007688    2.183911    0.262764
C       -0.995922    2.743356   -0.184835
H       -0.208411    3.479135   -0.297556
C       -2.353326    2.967460   -0.049085
H       -2.856395    3.925352   -0.032857
N       -0.687634    1.402978   -0.165717
C       -2.381061   -2.859144    0.174246
H       -2.895960   -3.806493    0.264109
C       -1.022284   -2.669280    0.022946
H       -0.239431   -3.414542   -0.032636
N       -0.710784   -1.331591   -0.059700
Pd       0.920067   -0.081294   -0.278491
C        2.504455   -1.348535   -0.390826
C        3.297576   -0.090175   -0.507496
H        2.455331   -1.984397   -1.275383
H        2.635027   -1.917418    0.531849
H        2.544079    0.827982   -0.483852
H        3.737829    0.044446   -1.503008
C        4.312932    0.227484    0.609053
H        3.810473    0.036116    1.567488
C        4.749397    1.698187    0.577530
H        3.894551    2.373429    0.704360
H        5.464614    1.911050    1.379845
H        5.236318    1.944931   -0.374982
C        5.522719   -0.713186    0.498528
H        5.220281   -1.764817    0.547595
H        6.052731   -0.559400   -0.450522
H        6.234351   -0.526465    1.310787

39
Pd-L-s_013, G=-782.660170 a.u.
C       -4.584222   -1.082877    0.502997
C       -3.245584   -1.443062    0.362686
C       -2.078165   -0.689478    0.069744
C       -5.201308    0.157947    0.381969
C       -2.038987    0.798995   -0.034752
C       -4.548424    1.362471    0.111265
C       -3.197863    1.630687   -0.060039
H       -5.246502   -1.916560    0.734337
H       -6.280174    0.193613    0.508511
H       -5.192617    2.237669    0.031909
N       -0.816242    1.309183   -0.139395
N       -0.899330   -1.298860   -0.108030
C       -0.805348   -2.749733   -0.072719
H       -1.018209   -3.153633    0.929566
H       -1.505842   -3.216864   -0.780581
H        0.204758   -3.048092   -0.348159
H       -3.068231   -2.501925    0.507813
H       -2.984005    2.676261   -0.250012
C       -0.623716    2.745835   -0.232320
H       -1.053745    3.168131   -1.154425
H       -1.070465    3.281488    0.619127
H        0.447334    2.959427   -0.237886
Pd       0.739933   -0.107061   -0.272340
C        2.359429   -1.352925   -0.395445
C        3.127229   -0.074483   -0.486789
H        2.348124   -1.976756   -1.290893
H        2.513952   -1.935356    0.515853
H        2.359524    0.827423   -0.442720
H        3.567377    0.089373   -1.478354
C        4.138787    0.240428    0.633820
H        3.642666    0.017457    1.588853
C        4.545625    1.720048    0.635228
H        3.677354    2.374736    0.779231
H        5.258575    1.930532    1.440420
H        5.024434    1.998447   -0.312756
C        5.367830   -0.671829    0.501315
H        5.085579   -1.729833    0.522411
H        5.894931   -0.483058   -0.443131
H        6.075583   -0.492081    1.318737

39
Pd-L-s_014, G=-669.931459 a.u.
C       -2.828008    0.912680    0.269942
H       -3.705767    1.547132    0.401144
C       -2.938321   -0.409389    0.346208
H       -3.900857   -0.882394    0.539868
N       -1.573149    1.585669    0.014708
N       -1.813515   -1.317359    0.181822
C       -1.685399    2.383389   -1.239559
H       -2.480092    3.138051   -1.156709
H       -0.734654    2.888936   -1.424007
H       -1.907898    1.718391   -2.076105
C       -2.089366   -2.229677   -0.970399
H       -1.252699   -2.920909   -1.084430
H       -3.008547   -2.803156   -0.789981
H       -2.203342   -1.640629   -1.881351
C       -1.255290    2.489531    1.156421
H       -0.307363    2.993948    0.955224
H       -2.040353    3.247042    1.289865
H       -1.164058    1.902427    2.072160
C       -1.656871   -2.128555    1.428158
H       -2.572482   -2.701745    1.626778
H       -0.822492   -2.819971    1.299302
H       -1.455338   -1.465557    2.270546
Pd      -0.077688   -0.086329   -0.183315
C        1.446684   -1.430727   -0.405142
C        2.266307   -0.212692   -0.605506
H        1.276645   -2.069945   -1.272189
H        1.613994   -1.987939    0.518545
H        1.528341    0.736022   -0.508437
H        2.593676   -0.083788   -1.643431
C        3.388933    0.096982    0.407311
H        2.980459   -0.078382    1.412524
C        3.848843    1.557360    0.312975
H        3.028698    2.256228    0.521521
H        4.644976    1.757974    1.036633
H        4.243842    1.785188   -0.684778
C        4.558721   -0.874311    0.178017
H        4.245265   -1.919393    0.275253
H        4.990773   -0.741353   -0.821424
H        5.352156   -0.690759    0.909692

45
Pd-L-s_015, G=-823.537389 a.u.
C        3.520927   -1.221796   -0.305470
C        2.276600   -0.602626   -0.126977
C        2.206651    0.794650   -0.042445
C        3.385819    1.545923   -0.138356
C        4.618450    0.925018   -0.315695
C        4.686007   -0.466350   -0.399668
H        3.586745   -2.302740   -0.372154
H        3.341249    2.628355   -0.073690
H        5.520149    1.524889   -0.387638
H        5.640599   -0.964034   -0.537840
C        0.614917    2.372172   -1.000311
H       -0.379303    2.802471   -0.857432
H        1.343492    3.189296   -1.073529
H        0.628781    1.799657   -1.929789
C        0.864591   -2.225312   -1.284512
H       -0.061594   -2.795879   -1.202633
H        0.800752   -1.546344   -2.136052
H        1.698002   -2.920152   -1.439914
N        0.915970    1.466142    0.144652
N        1.056773   -1.431201   -0.030582
C        1.146366   -2.357754    1.141340
H        0.219109   -2.928000    1.212505
H        1.984640   -3.054607    1.026598
H        1.287039   -1.774998    2.052827
C        0.895178    2.235130    1.421938
H        1.633512    3.046703    1.418487
H       -0.099134    2.667601    1.557452
H        1.110852    1.562393    2.254281
Pd      -0.634633   -0.131474    0.236905
C       -2.239434   -1.396569    0.358135
C       -3.004898   -0.136687    0.515833
H       -2.162520   -2.046872    1.230265
H       -2.385590   -1.942260   -0.576077
H       -2.215387    0.771210    0.469144
H       -3.388966    0.006208    1.532379
C       -4.046626    0.233833   -0.560896
H       -3.587835    0.039337   -1.540606
C       -4.433996    1.716330   -0.487108
H       -3.566974    2.371300   -0.642135
H       -5.173220    1.960714   -1.256318
H       -4.875773    1.962872    0.486329
C       -5.277828   -0.674422   -0.408522
H       -5.013961   -1.734357   -0.490517
H       -5.763070   -0.519976    0.563074
H       -6.014029   -0.448799   -1.186841

23
Pd-L-s_016, G=-551.338664 a.u.
C        3.392690   -0.565162   -0.414772
H        4.332173   -1.080844   -0.655139
C        3.370666    0.948012   -0.178097
H        4.301433    1.528113   -0.247803
O        2.340294   -1.182750   -0.330312
O        2.301540    1.470284    0.084796
Pd       0.521795   -0.042811    0.164997
C       -0.993682   -1.394824    0.230661
C       -1.818675   -0.221118    0.553961
H       -0.759858   -2.110054    1.020348
H       -1.091838   -1.836630   -0.762786
H       -1.056883    0.728670    0.564253
H       -2.139703   -0.195408    1.601341
C       -2.920161    0.218578   -0.434835
H       -2.500855    0.145004   -1.447559
C       -3.355131    1.667579   -0.182701
H       -2.523067    2.371277   -0.309117
H       -4.141227    1.955941   -0.886847
H       -3.756557    1.791474    0.830373
C       -4.103481   -0.757844   -0.317545
H       -3.805450   -1.790148   -0.532007
H       -4.541147   -0.730622    0.687579
H       -4.887633   -0.479062   -1.028425

29
Pd-L-s_017, G=-704.940862 a.u.
C       -3.661127    1.551003    0.013379
C       -2.396183    0.842146   -0.042897
C       -2.403304   -0.694456    0.134081
C       -3.664373   -1.367209    0.348488
C       -4.795765   -0.618972    0.385663
C       -4.795064    0.838257    0.218411
H       -3.652485    2.628632   -0.111422
H       -3.663696   -2.444971    0.471905
H       -5.755102   -1.102741    0.545336
H       -5.753479    1.347022    0.264102
O       -1.301469    1.384013   -0.224151
O       -1.310196   -1.281086    0.082642
Pd       0.450327   -0.077162   -0.255743
C        2.003703   -1.380109   -0.287915
C        2.809187   -0.167132   -0.511289
H        1.849566   -2.068578   -1.119591
H        2.067367   -1.865804    0.687533
H        2.025117    0.760922   -0.535726
H        3.198410   -0.090602   -1.532755
C        3.833972    0.258279    0.561553
H        3.353905    0.132808    1.541758
C        4.243033    1.727357    0.396673
H        3.384203    2.402780    0.494994
H        4.973523    2.007747    1.161551
H        4.704976    1.903286   -0.582483
C        5.050449   -0.680037    0.484819
H        4.768686   -1.727790    0.637173
H        5.550700   -0.599826   -0.487894
H        5.779448   -0.411628    1.255987

31
Pd-L-s_018, G=-743.872881 a.u.
C       -4.608592   -1.116489    0.399730
C       -3.264172   -1.467617    0.292552
C       -2.111368   -0.682266    0.083267
C       -5.212164    0.136610    0.329866
C       -2.078791    0.792572   -0.078652
C       -4.566636    1.361123    0.128416
C       -3.218601    1.639310   -0.046824
H       -5.283339   -1.955376    0.562844
H       -6.292811    0.167106    0.443065
H       -5.217215    2.234075    0.104492
H       -3.031764   -2.526405    0.381468
H       -2.951937    2.684205   -0.188237
O       -0.976653   -1.302337    0.026813
O       -0.931108    1.329290   -0.260236
Pd       0.664916   -0.105044   -0.276907
C        2.236710   -1.379255   -0.302227
C        3.020681   -0.132257   -0.504264
H        2.167049   -2.072328   -1.141063
H        2.350456   -1.883145    0.659376
H        2.249489    0.781432   -0.548956
H        3.458111   -0.056178   -1.506959
C        4.022663    0.282729    0.591124
H        3.519921    0.146740    1.558619
C        4.428580    1.756567    0.459325
H        3.559409    2.420775    0.536482
H        5.135698    2.038350    1.247337
H        4.914803    1.947141   -0.506297
C        5.250592   -0.639969    0.547241
H        4.968504   -1.691370    0.669275
H        5.780302   -0.542076   -0.409276
H        5.955837   -0.382898    1.345625

31
Pd-L-s_019, G=-631.086765 a.u.
C        3.108621   -0.432016   -0.564347
H        4.007092   -0.945245   -0.887161
C        3.022399    0.892680   -0.464000
H        3.854639    1.549031   -0.694533
O        1.997043   -1.236676   -0.343706
C        1.938419    2.814899    0.456163
H        2.540593    3.455865   -0.194510
H        0.924488    3.207056    0.523452
H        2.389551    2.745458    1.450160
C        2.292297   -2.568068    0.148279
H        3.019525   -3.039331   -0.518971
H        2.683629   -2.514425    1.167939
H        1.355529   -3.122352    0.121865
O        1.828085    1.499394   -0.135906
Pd       0.203937   -0.073039    0.141719
C       -1.309715   -1.410285    0.356458
C       -2.126652   -0.204175    0.568577
H       -1.097374   -2.047910    1.215726
H       -1.437580   -1.950134   -0.583752
H       -1.354824    0.738066    0.500180
H       -2.452634   -0.079853    1.607288
C       -3.222353    0.149185   -0.457900
H       -2.803462   -0.025652   -1.458262
C       -3.643809    1.620038   -0.349926
H       -2.804241    2.298982   -0.545081
H       -4.427058    1.846970   -1.079391
H       -4.043331    1.847196    0.646035
C       -4.417765   -0.797036   -0.251198
H       -4.130322   -1.848503   -0.361145
H       -4.858147   -0.666431    0.744707
H       -5.196868   -0.582083   -0.989362

33
Pd-L-s_020, G=-782.298908 a.u.
C       -2.632899   -0.609613    0.169175
C       -3.626340   -1.529450    0.336419
C       -3.016034   -2.825922    0.301805
C       -1.687644   -2.642574    0.116674
O       -1.420309   -1.282268    0.030949
H       -4.676697   -1.313155    0.469611
H       -3.518204   -3.777510    0.404088
H       -0.833182   -3.292801    0.025307
C       -2.582569    0.825810    0.108222
C       -3.514903    1.819960    0.190298
O       -1.329543    1.394125   -0.076068
C       -2.815610    3.062355    0.051225
H       -4.577996    1.687903    0.332569
C       -1.502349    2.767040   -0.107657
H       -3.248947    4.052243    0.068403
H       -0.604462    3.346976   -0.248126
Pd       0.422067   -0.090926   -0.251404
C        1.978436   -1.387334   -0.414256
C        2.778108   -0.160469   -0.544684
H        1.815589   -1.999835   -1.302174
H        2.059898   -1.951264    0.517020
H        1.980779    0.761909   -0.474014
H        3.146067    0.009505   -1.562592
C        3.816168    0.180024    0.545098
H        3.354573   -0.038030    1.517745
C        4.209820    1.661907    0.505614
H        3.347937    2.317080    0.683729
H        4.953354    1.878802    1.278311
H        4.650019    1.930939   -0.462269
C        5.039681   -0.734933    0.361941
H        4.770534   -1.795134    0.424379
H        5.521973   -0.561898   -0.607643
H        5.779324   -0.528790    1.141963

35
Pd-L-s_021, G=-858.511100 a.u.
C       -1.491443   -2.754408    0.093140
C       -2.835200   -2.727298    0.234392
C       -3.257532   -1.337952    0.222210
C       -2.073186   -0.622525    0.067896
C       -4.476755   -0.623681    0.320828
C       -2.068283    0.748919    0.009744
C       -3.256892    1.471549    0.103921
C       -4.475753    0.767279    0.262173
C       -2.833867    2.855720   -0.000938
H       -3.462548    3.735053    0.026921
C       -1.488498    2.861937   -0.143410
H       -5.412975   -1.158444    0.441679
H       -0.754739   -3.539992    0.047169
H       -3.465962   -3.599842    0.336768
H       -5.412088    1.310202    0.337580
H       -0.751786    3.641346   -0.255865
O       -0.976144   -1.446960   -0.014362
O       -0.973220    1.556600   -0.140960
Pd       0.839309   -0.099283   -0.267873
C        2.427460   -1.355376   -0.391300
C        3.214631   -0.117511   -0.515981
H        2.285792   -1.977167   -1.276582
H        2.492446   -1.910363    0.546808
H        2.407823    0.787468   -0.463892
H        3.600083    0.045501   -1.528730
C        4.232307    0.237162    0.589389
H        3.754618    0.025042    1.555620
C        4.616990    1.721181    0.543082
H        3.747869    2.372264    0.699084
H        5.345098    1.949658    1.327056
H        5.073049    1.983926   -0.419137
C        5.464104   -0.672032    0.435934
H        5.200547   -1.733397    0.504031
H        5.962033   -0.505211   -0.526795
H        6.188913   -0.453939    1.226554

37
Pd-L-s_022, G=-784.700135 a.u.
C       -3.493370    1.527253    0.183752
C       -2.332764    0.778840    0.010802
C       -2.384741   -0.623783    0.108137
C       -3.591361   -1.260745    0.378710
C       -4.754099   -0.502237    0.550521
C       -4.705147    0.883113    0.453133
H       -3.467623    2.607581    0.112452
H       -3.643452   -2.339302    0.458915
H       -5.690587   -1.007853    0.760923
H       -5.603484    1.476687    0.586184
O       -1.090332    1.340254   -0.257524
O       -1.184178   -1.315773   -0.080076
C       -1.221342   -2.758872   -0.059113
H       -0.207282   -3.089945   -0.272796
H       -1.530871   -3.111911    0.928402
H       -1.903356   -3.122909   -0.832042
C       -1.009016    2.768614   -0.430901
H        0.031634    2.980694   -0.671452
H       -1.653240    3.084539   -1.256168
H       -1.290539    3.279549    0.494325
Pd       0.623342   -0.117217   -0.297076
C        2.209254   -1.385425   -0.339658
C        2.989165   -0.143685   -0.463968
H        2.119707   -2.028008   -1.216829
H        2.263219   -1.923157    0.608965
H        2.172053    0.763232   -0.467470
H        3.412247    0.003671   -1.463803
C        3.958686    0.250919    0.668866
H        3.448703    0.051876    1.621263
C        4.324357    1.739237    0.606572
H        3.440508    2.380158    0.716328
H        5.018949    1.995725    1.412112
H        4.812324    1.989396   -0.343393
C        5.209287   -0.641042    0.582611
H        4.958507   -1.704594    0.661419
H        5.741492   -0.485726   -0.363665
H        5.899999   -0.396699    1.395839

33
Pd-L-s_023, G=-1239.545891 a.u.
C       -4.268984    0.665592    0.318704
C       -2.820601    0.775315    0.138801
C       -2.776953   -0.737249    0.186858
C       -4.227496   -0.711540    0.362515
H       -4.976567   -1.485176    0.480684
H       -5.066877    1.395385    0.389260
P       -1.341288   -1.581929    0.041367
P       -1.436088    1.696055   -0.063597
C       -1.532310   -3.411754    0.124478
H       -1.167904   -3.864447   -0.802624
H       -0.948744   -3.807491    0.961150
H       -2.585113   -3.671527    0.263684
C       -1.820606    3.503229   -0.082737
H       -1.279285    4.001801    0.727438
H       -1.493450    3.937237   -1.032790
H       -2.892835    3.675044    0.041469
Pd       0.364710   -0.028665   -0.230226
C        1.982222   -1.308220   -0.391415
C        2.783156   -0.063076   -0.541169
H        1.863727   -1.943347   -1.268361
H        2.102377   -1.864520    0.538682
H        2.057977    0.862572   -0.475203
H        3.166999    0.055041   -1.561408
C        3.860840    0.223758    0.531152
H        3.396165    0.054851    1.512933
C        4.340730    1.678916    0.460967
H        3.518587    2.386505    0.625513
H        5.099995    1.870207    1.225741
H        4.790612    1.901156   -0.514553
C        5.029449   -0.760665    0.365013
H        4.701130   -1.802857    0.446848
H        5.514765   -0.634202   -0.610599
H        5.785741   -0.585348    1.136952

39
Pd-L-s_024, G=-1243.226775 a.u.
C       -3.068661    0.688804    0.296569
H       -4.011691    1.221295    0.429177
C       -3.041764   -0.650226    0.341892
H       -3.956447   -1.220653    0.510741
P       -1.540789    1.668980    0.013104
P       -1.481873   -1.587551    0.124590
C       -1.830193   -2.763794   -1.247902
H       -0.973440   -3.431978   -1.377521
H       -2.719467   -3.364657   -1.028774
H       -1.987176   -2.212979   -2.179019
C       -1.363845   -2.653010    1.621179
H       -2.268853   -3.258539    1.740132
H       -0.501368   -3.319244    1.523292
H       -1.225881   -2.031725    2.509966
C       -1.973747    2.742120   -1.425978
H       -2.890029    3.311775   -1.238407
H       -1.153295    3.443598   -1.608310
H       -2.107943    2.128531   -2.321132
C       -1.513463    2.850009    1.432537
H       -0.687615    3.555310    1.294908
H       -2.450170    3.413088    1.501723
H       -1.350436    2.305994    2.367001
Pd       0.167869   -0.029593   -0.203646
C        1.779400   -1.328190   -0.420848
C        2.573056   -0.077180   -0.610378
H        1.660890   -1.974990   -1.289422
H        1.964998   -1.881977    0.500320
H        1.860719    0.857601   -0.517528
H        2.917311    0.035863   -1.645296
C        3.700063    0.211492    0.408456
H        3.281874    0.046540    1.411991
C        4.180558    1.665192    0.313674
H        3.367460    2.375441    0.510116
H        4.972745    1.858753    1.043939
H        4.587959    1.883147   -0.681389
C        4.859353   -0.774386    0.194726
H        4.532159   -1.815513    0.290249
H        5.302153   -0.649269   -0.801183
H        5.648953   -0.600560    0.933153

45
Pd-L-s_025, G=-1396.837170 a.u.
C        3.620174   -1.384241   -0.278873
C        2.417376   -0.676428   -0.128278
C        2.438561    0.733879   -0.085160
C        3.667659    1.401823   -0.194067
C        4.856721    0.689640   -0.343372
C        4.833213   -0.706292   -0.385958
H        3.618511   -2.470473   -0.313572
H        3.703822    2.487438   -0.162693
H        5.799461    1.221966   -0.426285
H        5.756817   -1.265165   -0.502123
C        0.827689    2.849186   -1.305243
H       -0.050553    3.495919   -1.211320
H        1.725158    3.475586   -1.330778
H        0.751330    2.297077   -2.246141
C        0.722652   -2.659246   -1.477074
H       -0.174987   -3.281530   -1.412997
H        0.655614   -2.040445   -2.375798
H        1.600845   -3.308608   -1.553836
C        1.032023   -2.753948    1.416614
H        0.136360   -3.376182    1.504292
H        1.901377   -3.401662    1.263366
H        1.161852   -2.195152    2.347235
C        1.132457    2.756752    1.576978
H        2.019235    3.386780    1.453921
H        0.257840    3.401485    1.710402
H        1.251179    2.145466    2.475984
P        0.857904    1.666372    0.112426
P        0.819608   -1.581852    0.012795
Pd      -0.842618   -0.029511    0.241837
C       -2.462696   -1.330628    0.374247
C       -3.268517   -0.079880    0.514796
H       -2.396385   -1.974856    1.250369
H       -2.599784   -1.888477   -0.553116
H       -2.554951    0.856269    0.457755
H       -3.670866    0.036164    1.528273
C       -4.338591    0.202029   -0.565127
H       -3.865586    0.034696   -1.543668
C       -4.827337    1.654756   -0.502674
H       -4.006169    2.366309   -0.656208
H       -5.578444    1.844045   -1.276270
H       -5.289470    1.875137    0.467681
C       -5.505770   -0.785822   -0.412551
H       -5.170981   -1.826346   -0.485171
H       -6.003525   -0.657968    0.556763
H       -6.253639   -0.617238   -1.194446

23
Pd-L-s_026, G=-1197.295629 a.u.
C       -3.329907    0.841630    0.215251
C       -3.330267   -0.605398    0.334267
S       -1.996368    1.766525   -0.048163
S       -1.999905   -1.572409    0.223430
H       -4.295040    1.339391    0.311305
H       -4.288756   -1.093672    0.512682
Pd      -0.253397   -0.037076   -0.171518
C        1.322516   -1.358560   -0.329251
C        2.137840   -0.144895   -0.569333
H        1.132337   -2.030233   -1.166682
H        1.443921   -1.868537    0.627973
H        1.413665    0.798460   -0.517268
H        2.473080   -0.068982   -1.610345
C        3.253297    0.193893    0.448336
H        2.826080    0.073002    1.453708
C        3.732482    1.641834    0.287327
H        2.920581    2.361301    0.451188
H        4.521955    1.864684    1.011442
H        4.144257    1.814655   -0.714435
C        4.409396   -0.805931    0.280722
H        4.081102   -1.840766    0.428573
H        4.855133   -0.729875   -0.718452
H        5.196197   -0.595222    1.011934

29
Pd-L-s_027, G=-1350.896803 a.u.
C       -2.502419   -0.685933    0.116321
C       -2.510573    0.802428    0.015833
C       -3.778215    1.477930    0.077263
C       -4.935901    0.772787    0.226066
C       -4.922102   -0.664799    0.324839
C       -3.752273   -1.367984    0.272310
H       -3.783915    2.560021    0.002624
H       -5.887179    1.293764    0.271910
H       -5.863760   -1.192287    0.442566
H       -3.745740   -2.450337    0.346071
S       -1.091488   -1.601383    0.057435
S       -1.112065    1.705910   -0.158824
Pd       0.630508   -0.042143   -0.227948
C        2.227165   -1.341742   -0.337833
C        3.039818   -0.113158   -0.518501
H        2.090784   -2.001714   -1.194667
H        2.317105   -1.869708    0.613029
H        2.307808    0.822175   -0.488453
H        3.428075   -0.018664   -1.539430
C        4.101949    0.216264    0.556705
H        3.627272    0.076443    1.538134
C        4.577136    1.670130    0.443415
H        3.751722    2.380399    0.576890
H        5.327674    1.887935    1.209473
H        5.036695    1.862034   -0.533912
C        5.273794   -0.771073    0.432522
H        4.946818   -1.810618    0.545786
H        5.768459   -0.674903   -0.541715
H        6.021367   -0.567512    1.205880

31
Pd-L-s_028, G=-1389.833637 a.u.
C       -4.801579   -1.178407    0.358466
C       -3.443290   -1.478810    0.244809
C       -2.297819   -0.674353    0.079159
C       -5.430264    0.061976    0.338833
C       -2.291284    0.783417   -0.017298
C       -4.803318    1.301414    0.195913
C       -3.452444    1.594374    0.043813
H       -5.451013   -2.043011    0.479033
H       -6.512336    0.067898    0.444796
H       -5.459318    2.169550    0.203445
H       -3.217884   -2.542293    0.292597
H       -3.232285    2.655225   -0.047595
S       -0.820602   -1.593616   -0.006525
S       -0.818597    1.661296   -0.220730
Pd       0.864646   -0.053829   -0.271469
C        2.475322   -1.338433   -0.336816
C        3.286796   -0.090993   -0.492688
H        2.424082   -2.004507   -1.197850
H        2.592519   -1.875451    0.605763
H        2.565094    0.834315   -0.498437
H        3.735903   -0.007757   -1.490529
C        4.312318    0.229528    0.615305
H        3.802449    0.086484    1.578551
C        4.792963    1.684559    0.535434
H        3.958208    2.388840    0.634851
H        5.512321    1.903941    1.332520
H        5.289550    1.883470   -0.423325
C        5.493759   -0.749720    0.542298
H        5.159534   -1.789730    0.622622
H        6.032421   -0.642153   -0.408339
H        6.207265   -0.558883    1.352186

31
Pd-L-s_029, G=-1277.083206 a.u.
C        3.110691    0.814491   -0.454833
C        3.151636   -0.518969   -0.521185
S        1.612572    1.775228   -0.401450
S        1.708778   -1.574332   -0.547948
C        1.926036    2.834452    1.068770
H        2.825356    3.429087    0.892519
H        1.066125    3.502433    1.154858
H        2.029306    2.231891    1.971784
C        2.085988   -2.696739    0.860047
H        2.181090   -2.138399    1.791505
H        1.259877   -3.408266    0.921536
H        3.008902   -3.235819    0.632728
H        4.031039    1.391864   -0.511572
H        4.095993   -1.043865   -0.647266
Pd      -0.020054   -0.058659    0.047330
C       -1.568433   -1.381612    0.361872
C       -2.365747   -0.153531    0.585360
H       -1.346985   -2.009479    1.224886
H       -1.757093   -1.941283   -0.555014
H       -1.632128    0.783257    0.472132
H       -2.660214   -0.030737    1.634254
C       -3.516927    0.156195   -0.397975
H       -3.134916   -0.019036   -1.413351
C       -3.968112    1.618098   -0.289347
H       -3.152554    2.313826   -0.523190
H       -4.784496    1.819909   -0.989554
H       -4.333624    1.846825    0.719383
C       -4.681734   -0.812903   -0.136892
H       -4.375026   -1.859134   -0.245211
H       -5.086015   -0.680315    0.874135
H       -5.494154   -0.625678   -0.846295

37
Pd-L-s_030, G=-1430.694565 a.u.
C       -2.472853    0.746760   -0.192406
C       -2.484862   -0.656724   -0.117525
C       -3.700516   -1.350062   -0.166794
C       -4.903750   -0.651071   -0.256144
C       -4.896332    0.742817   -0.325734
C       -3.686668    1.436379   -0.309528
H       -3.703297   -2.435990   -0.143653
H       -5.841091   -1.197271   -0.290745
H       -5.828651    1.291443   -0.415447
H       -3.680368    2.518407   -0.401242
S       -0.952823    1.716429   -0.227015
S       -0.982062   -1.657328   -0.015782
C       -0.932579    2.441653    1.464927
H       -0.893203    1.663355    2.228363
H       -0.039571    3.068723    1.522246
H       -1.819788    3.063828    1.598137
C       -0.969923   -2.113516    1.769193
H       -1.864903   -2.702663    1.980279
H       -0.081440   -2.727884    1.931196
H       -0.937149   -1.226170    2.401959
Pd       0.754885   -0.079779   -0.290109
C        2.350732   -1.368908   -0.485865
C        3.131372   -0.124831   -0.689078
H        2.185827   -2.017240   -1.345756
H        2.515244   -1.911069    0.446671
H        2.382934    0.799533   -0.591388
H        3.454717    0.000991   -1.728767
C        4.252395    0.204108    0.323000
H        3.844908    0.031417    1.329315
C        4.691463    1.669899    0.216245
H        3.861561    2.359325    0.415958
H        5.483834    1.887231    0.939271
H        5.084919    1.893774   -0.782866
C        5.435059   -0.753002    0.102140
H        5.136852   -1.801740    0.209194
H        5.864419   -0.623356   -0.898816
H        6.226469   -0.551440    0.831292

23
Pd-L-t_031, G=-960.921082 a.u.
C       -3.577617   -0.022629    0.333010
H       -4.575961   -0.391531    0.527936
C       -3.294375    1.258669    0.155862
H       -4.013144    2.068259    0.184656
F       -2.026889    1.691427   -0.088205
Cl      -2.359479   -1.289368    0.272736
Pd      -0.281136    0.025235   -0.198297
C        1.223017   -1.339338   -0.305972
C        2.081243   -0.168016   -0.561478
H        0.991981   -2.012629   -1.132709
H        1.297335   -1.827585    0.667775
H        1.352585    0.788398   -0.532342
H        2.420818   -0.109870   -1.601893
C        3.184137    0.181735    0.463382
H        2.745645    0.077992    1.465327
C        3.675209    1.623550    0.284270
H        2.867881    2.351242    0.433223
H        4.461031    1.849319    1.011149
H        4.095636    1.779097   -0.716616
C        4.332580   -0.831653    0.317515
H        3.994613   -1.861231    0.480516
H        4.786803   -0.775072   -0.678959
H        5.115017   -0.614672    1.051406

23
Pd-L-t_032, G=-899.180143 a.u.
C       -3.438107   -0.242816    0.334114
H       -4.421926   -0.667079    0.523375
C       -3.363319    1.080543    0.226906
H       -4.154452    1.813307    0.301739
F       -2.139612    1.701192   -0.015462
S       -2.124668   -1.410012    0.205856
Pd      -0.415254    0.109262   -0.177614
C        1.115052   -1.172934   -0.326667
C        2.060851   -0.017349   -0.574720
H        0.962608   -1.861646   -1.158556
H        1.255216   -1.703378    0.617710
H        1.465540    0.956269   -0.531136
H        2.436900   -0.022860   -1.605957
C        3.216592    0.151008    0.435549
H        2.777246    0.103699    1.442408
C        3.902771    1.513845    0.272625
H        3.196145    2.339892    0.419381
H        4.712986    1.634406    1.000531
H        4.338966    1.618291   -0.729323
C        4.225703   -0.998395    0.293554
H        3.749275   -1.975095    0.432478
H        4.690452   -0.989557   -0.701003
H        5.026665   -0.906245    1.035883

27
Pd-L-t_033, G=-938.823930 a.u.
C        3.384966   -0.245479    0.043671
H        4.425163    0.065879    0.050621
C        3.084110   -1.525083    0.229448
H        3.784093   -2.333732    0.403029
F        1.796141   -1.972773    0.217328
S        2.184978    1.021538   -0.334979
C        2.296036    2.076423    1.172507
H        1.581736    2.891128    1.034239
H        2.058157    1.504009    2.068992
H        3.306792    2.487243    1.227694
Pd       0.173159   -0.245893   -0.227336
C       -1.269603    1.105986   -0.663613
C       -2.216152   -0.041071   -0.579129
H       -1.064694    1.532793   -1.645822
H       -1.317067    1.849732    0.134285
H       -1.593084   -0.993071   -0.285669
H       -2.594342   -0.334734   -1.565042
C       -3.333097    0.026763    0.489739
H       -2.865280    0.346654    1.431553
C       -3.977622   -1.348475    0.703430
H       -3.247285   -2.092386    1.045041
H       -4.765764   -1.287156    1.460087
H       -4.435251   -1.720048   -0.221467
C       -4.373009    1.079468    0.072845
H       -3.926111    2.072632   -0.049833
H       -4.854683    0.804796   -0.873396
H       -5.156393    1.156478    0.833462

27
Pd-L-t_034, G=-570.771907 a.u.
C       -3.248325   -0.000944   -0.318322
H       -4.256349    0.371772   -0.511118
C       -3.004260   -1.470259   -0.201655
H       -3.853605   -2.158104   -0.313343
N       -2.241930    0.783024   -0.184040
O       -1.876734   -1.896458    0.014648
C       -2.421164    2.228850   -0.287138
H       -2.086026    2.686158    0.648825
H       -1.779902    2.600053   -1.092356
H       -3.463108    2.500307   -0.483556
Pd      -0.386189   -0.163376    0.188668
C        1.016637    1.292573    0.360987
C        1.945366    0.158664    0.576607
H        0.778075    1.928524    1.214292
H        1.101414    1.835468   -0.582234
H        1.293991   -0.845441    0.517409
H        2.294548    0.089041    1.613016
C        3.073340   -0.076691   -0.452526
H        2.631713    0.031934   -1.452955
C        3.661508   -1.487619   -0.324872
H        2.904352   -2.262231   -0.498605
H        4.460017   -1.635774   -1.058178
H        4.092371   -1.649299    0.670747
C        4.152169    1.003767   -0.269957
H        3.745818    2.013920   -0.393273
H        4.609703    0.940431    0.724812
H        4.947445    0.868981   -1.009859

31
Pd-L-t_035, G=-876.800775 a.u.
C        3.269183    0.075963   -0.291081
H        4.324293   -0.127420   -0.451881
C        2.821128    1.463670   -0.213332
H        3.569556    2.254486   -0.319452
N        1.581594    1.761682   -0.024729
C        2.760349   -2.805376   -0.231731
H        2.542970   -3.343547    0.696827
H        2.273625   -3.335237   -1.057187
H        3.840777   -2.780595   -0.397447
C        1.179211    3.160587    0.048080
H        0.437708    3.361123   -0.733032
H        0.702721    3.346142    1.016979
H        2.027260    3.844425   -0.074556
P        2.091716   -1.102256   -0.120757
Pd       0.148708    0.044925    0.184363
C       -1.313416   -1.371539    0.402512
C       -2.254016   -0.223465    0.568177
H       -1.114773   -1.988208    1.279072
H       -1.408468   -1.952686   -0.516238
H       -1.645204    0.773402    0.460034
H       -2.613814   -0.135179    1.600028
C       -3.398763   -0.084659   -0.463640
H       -2.955451   -0.211250   -1.461679
C       -4.048799    1.302584   -0.389139
H       -3.325951    2.102437   -0.593443
H       -4.854195    1.389610   -1.125100
H       -4.484801    1.483360    0.601078
C       -4.431318   -1.200953   -0.240551
H       -3.981859   -2.196754   -0.323133
H       -4.891793   -1.118311    0.751614
H       -5.231435   -1.131166   -0.984505

27
Pd-L-t_036, G=-893.743769 a.u.
C        3.203476   -0.982510    0.248792
H        4.184922   -1.436754    0.382049
C        3.134040    0.477349    0.323815
H        4.058060    1.029321    0.510024
N        2.017310    1.102076    0.175614
C        1.998615    2.559541    0.259817
H        1.606519    2.958752   -0.680836
H        1.313874    2.854064    1.061295
H        2.993785    2.973343    0.451725
S        1.900210   -1.936601   -0.020088
Pd       0.269434   -0.038476   -0.186807
C       -1.230863    1.360888   -0.369470
C       -2.074937    0.169673   -0.575326
H       -1.022793    1.999321   -1.228013
H       -1.342028    1.899514    0.572737
H       -1.349609   -0.801567   -0.508697
H       -2.412843    0.059549   -1.611930
C       -3.180851   -0.145890    0.455522
H       -2.749521    0.004937    1.454871
C       -3.660634   -1.598245    0.340098
H       -2.847314   -2.312008    0.520783
H       -4.446015   -1.800132    1.074725
H       -4.077517   -1.800743   -0.654024
C       -4.339573    0.847301    0.264334
H       -4.011011    1.886032    0.379969
H       -4.790002    0.741643   -0.730064
H       -5.122654    0.657078    1.005131

27
Pd-L-t_037, G=-955.945494 a.u.
C        3.347962   -0.726224    0.365487
H        4.311209   -1.179391    0.531034
C        3.050923    0.593489    0.345994
H        3.886536    1.262577    0.574100
N        1.870677    1.183953    0.051323
C        1.730557    2.608511    0.279908
H        1.137874    3.071493   -0.517620
H        1.240553    2.844322    1.238315
H        2.716644    3.096453    0.284268
Cl       2.051921   -1.905705    0.028861
Pd       0.284636   -0.049325   -0.226274
C       -1.237697    1.260018   -0.370333
C       -2.118841    0.061315   -0.584806
H       -1.106190    1.930297   -1.220853
H       -1.385261    1.802796    0.565816
H       -1.451972   -0.891521   -0.559967
H       -2.517923    0.019239   -1.606110
C       -3.223310   -0.196751    0.461079
H       -2.759841   -0.096462    1.452708
C       -3.794685   -1.615425    0.336715
H       -3.016285   -2.375613    0.475358
H       -4.571009   -1.792025    1.089530
H       -4.248053   -1.773089   -0.650567
C       -4.330399    0.860726    0.333345
H       -3.934083    1.875853    0.445777
H       -4.820395    0.797661   -0.647030
H       -5.099546    0.711712    1.099622

27
Pd-L-t_038, G=-595.570932 a.u.
C        3.203779   -1.207070    0.373395
H        4.023584   -1.883521    0.551781
C        3.175898    0.135767    0.344225
H        4.100436    0.652434    0.614258
N        2.116529    0.907364   -0.045769
C        2.114956    2.297346    0.366698
H        1.465806    2.881918   -0.293276
H        1.772568    2.457071    1.403501
H        3.130936    2.715904    0.287083
F        2.009720   -1.890266    0.066197
Pd       0.431252   -0.192698   -0.234338
C       -1.022083    1.173884   -0.390545
C       -1.996065    0.034877   -0.581873
H       -0.865836    1.827053   -1.250764
H       -1.136434    1.742866    0.535464
H       -1.411235   -0.956020   -0.530525
H       -2.399384    0.010074   -1.602401
C       -3.123146   -0.099704    0.463505
H       -2.656022   -0.021007    1.455621
C       -3.818612   -1.464043    0.365261
H       -3.111227   -2.287687    0.521291
H       -4.609414   -1.556326    1.118259
H       -4.281940   -1.600409   -0.620591
C       -4.131447    1.049034    0.310256
H       -3.646441    2.027123    0.401350
H       -4.624259    1.008299   -0.669925
H       -4.911580    0.986653    1.077489

35
Pd-L-t_039, G=-630.237867 a.u.
C       -2.717648    1.295790    0.196081
H       -3.501526    2.051781    0.322585
C       -3.063886   -0.014193    0.328668
H       -4.078313   -0.380762    0.452751
N       -1.472907    1.709678   -0.105553
N       -2.014504   -1.029650    0.190579
C       -1.153508    3.112880    0.015496
H       -0.438852    3.416771   -0.761147
H       -2.051906    3.741377   -0.102859
H       -0.703536    3.375629    0.990248
C       -2.335329   -1.959639   -0.922634
H       -1.553274   -2.717914   -1.022293
H       -3.296295   -2.459220   -0.726149
H       -2.414846   -1.387800   -1.847890
C       -1.866669   -1.801979    1.452058
H       -2.812229   -2.312000    1.690857
H       -1.073039   -2.548402    1.348736
H       -1.622985   -1.112126    2.260595
Pd      -0.199033    0.044284   -0.210088
C        1.239060   -1.426854   -0.409095
C        2.132174   -0.252352   -0.601975
H        1.081763   -2.067912   -1.278228
H        1.393095   -1.997334    0.510014
H        1.472837    0.746905   -0.534890
H        2.505714   -0.159383   -1.629256
C        3.254314   -0.013980    0.428741
H        2.813298   -0.156027    1.425401
C        3.811437    1.413413    0.346639
H        3.029209    2.160109    0.528638
H        4.601797    1.568834    1.089653
H        4.243346    1.611473   -0.643122
C        4.367652   -1.055619    0.238133
H        3.979795   -2.076597    0.320598
H        4.834796   -0.952175   -0.750028
H        5.152971   -0.927285    0.991965

31
Pd-L-t_040, G=-610.826832 a.u.
C       -3.122630    0.639607    0.590156
H       -4.002115    1.150795    0.962550
C       -2.976635   -0.693023    0.438169
H       -3.810432   -1.335658    0.731778
N       -1.872472   -1.303197   -0.093273
C       -1.700663   -2.717727    0.176658
H       -1.015582   -3.156400   -0.555757
H       -1.304143   -2.938820    1.182770
H       -2.666510   -3.239519    0.081707
O       -1.994804    1.460327    0.355916
C       -2.276494    2.590477   -0.473443
H       -3.045195    3.215829   -0.001188
H       -1.350648    3.164639   -0.561300
H       -2.623415    2.274309   -1.464388
Pd      -0.321881   -0.005225   -0.162291
C        1.269155   -1.187425   -0.497981
C        2.116727    0.062217   -0.573330
H        1.170858   -1.756327   -1.424328
H        1.474953   -1.840412    0.354461
H        1.437320    0.974901   -0.395086
H        2.487404    0.245244   -1.590546
C        3.255774    0.194854    0.459266
H        2.829400   -0.045184    1.443857
C        3.805705    1.626637    0.509422
H        3.022556    2.348116    0.773248
H        4.605202    1.715443    1.253845
H        4.222981    1.922925   -0.461959
C        4.371735   -0.816202    0.156154
H        3.990538   -1.842952    0.138380
H        4.830042   -0.611030   -0.820274
H        5.163006   -0.762288    0.912793

35
Pd-L-t_041, G=-916.893276 a.u.
C       -2.625936    1.452674   -0.380331
H       -3.314781    2.282560   -0.577758
C       -3.137999    0.172316   -0.343086
H       -4.196602   -0.002543   -0.507617
N       -1.344371    1.800225   -0.197419
C       -0.957278    3.193738   -0.259161
H       -0.211252    3.372164   -1.046272
H       -1.828584    3.830438   -0.474210
H       -0.520146    3.535928    0.689568
C       -2.072221   -2.377776   -1.366475
H       -1.404405   -3.221199   -1.157367
H       -3.096086   -2.756541   -1.468743
H       -1.771930   -1.918756   -2.312646
C       -2.545856   -2.096537    1.443519
H       -3.557892   -2.484588    1.277966
H       -1.871668   -2.939843    1.631559
H       -2.557140   -1.452961    2.327710
P       -1.963462   -1.108232   -0.016173
Pd      -0.006318    0.287847    0.181151
C        1.765393    1.348770    0.375754
C        2.337095   -0.005950    0.601380
H        1.741174    2.027209    1.228157
H        2.038501    1.843449   -0.557676
H        1.457772   -0.814127    0.544804
H        2.671089   -0.160968    1.634906
C        3.376924   -0.528054   -0.411409
H        2.987561   -0.309487   -1.415779
C        3.578308   -2.044505   -0.291354
H        2.641436   -2.588233   -0.463352
H        4.311540   -2.402014   -1.023122
H        3.947011   -2.315354    0.706732
C        4.705592    0.222588   -0.233439
H        4.572257    1.303994   -0.343914
H        5.129759    0.036052    0.761929
H        5.441401   -0.107840   -0.975683

31
Pd-L-t_042, G=-933.832847 a.u.
C       -3.189420   -0.255728   -0.650753
H       -4.170604   -0.533599   -1.014209
C       -2.826895    1.050474   -0.449125
H       -3.591514    1.815558   -0.624434
N       -1.624087    1.498661   -0.056191
C       -1.380126    2.922851    0.034735
H       -0.938463    3.188641    1.003918
H       -0.692769    3.276877   -0.748485
H       -2.320279    3.484509   -0.068695
S       -1.971358   -1.517396   -0.495387
C       -2.361683   -2.326188    1.120996
H       -3.334068   -2.819857    1.046633
H       -1.589159   -3.076634    1.316610
H       -2.378692   -1.583996    1.921054
Pd      -0.159538    0.094870    0.100200
C        1.464747    1.234319    0.566992
C        2.202957   -0.068246    0.586810
H        1.343922    1.746303    1.522207
H        1.718314    1.918828   -0.245127
H        1.442679   -0.932489    0.347948
H        2.527795   -0.351268    1.596100
C        3.336844   -0.259946   -0.441742
H        2.952360    0.079916   -1.413733
C        3.739321   -1.734995   -0.571468
H        2.892053   -2.355754   -0.887344
H        4.538152   -1.859588   -1.311126
H        4.108568   -2.128628    0.384629
C        4.543341    0.613376   -0.065175
H        4.267752    1.671167    0.005210
H        4.959196    0.308926    0.904237
H        5.339337    0.519262   -0.812676

31
Pd-L-t_043, G=-995.612459 a.u.
C       -3.102847    1.162973    0.266010
H       -4.002896    1.750816    0.395626
C       -3.084786   -0.162985    0.321780
H       -4.026501   -0.680615    0.507828
N       -1.928850   -1.028232    0.159116
C       -2.193939   -1.940910   -1.001164
H       -1.357496   -2.633465   -1.106099
H       -3.114404   -2.514211   -0.830307
H       -2.297996   -1.348892   -1.911488
C       -1.780771   -1.842901    1.409441
H       -0.947162   -2.535570    1.284688
H       -1.585105   -1.179551    2.253061
H       -2.697461   -2.416125    1.599820
Cl      -1.682011    2.147357   -0.024350
Pd      -0.105223    0.112981   -0.201054
C        1.333298   -1.316457   -0.382293
C        2.234987   -0.159491   -0.587433
H        1.114103   -1.950901   -1.241678
H        1.432547   -1.864240    0.556531
H        1.562579    0.828979   -0.514574
H        2.580364   -0.072324   -1.623872
C        3.360917    0.087518    0.441150
H        2.924238   -0.040551    1.441442
C        3.920591    1.511151    0.327593
H        3.148620    2.268402    0.512880
H        4.718525    1.667448    1.059851
H        4.344569    1.692767   -0.667562
C        4.461430   -0.968508    0.244905
H        4.075666   -1.987877    0.357913
H        4.915378   -0.885212   -0.750034
H        5.255525   -0.825804    0.984647

31
Pd-L-t_044, G=-635.246035 a.u.
C       -2.906426    1.590781    0.212544
H       -3.640112    2.380537    0.308741
C       -3.129468    0.288171    0.305444
H       -4.142767   -0.060703    0.497831
N       -2.106621   -0.736266    0.167080
C       -2.475742   -1.629188   -0.977942
H       -1.726808   -2.417781   -1.068976
H       -3.457985   -2.085926   -0.799786
H       -2.508393   -1.044632   -1.898250
C       -2.058914   -1.538573    1.431260
H       -1.313413   -2.328227    1.322836
H       -1.787833   -0.888240    2.263921
H       -3.038274   -1.994273    1.627140
F       -1.652923    2.080062   -0.028226
Pd      -0.197698    0.227309   -0.201641
C        1.165840   -1.253739   -0.373363
C        2.131719   -0.145425   -0.588756
H        0.916366   -1.885722   -1.226719
H        1.239089   -1.800542    0.568819
H        1.518442    0.871112   -0.522243
H        2.482474   -0.091079   -1.625634
C        3.272938    0.038647    0.436601
H        2.830646   -0.053046    1.438505
C        3.918475    1.424262    0.309242
H        3.194423    2.229007    0.487512
H        4.725393    1.538319    1.039473
H        4.351550    1.570125   -0.687853
C        4.305701   -1.084960    0.248911
H        3.858442   -2.077925    0.370813
H        4.763006   -1.038134   -0.746871
H        5.107808   -0.985624    0.987075

31
Pd-L-t_045, G=-610.848882 a.u.
C       -2.596968    1.705680    0.191893
H       -3.304763    2.539396    0.298727
C       -3.074368    0.443559    0.323356
H       -4.111225    0.189094    0.527575
O       -1.357141    2.029527   -0.053605
N       -2.140898   -0.682320    0.181967
C       -2.542839   -1.554070   -0.952382
H       -2.556868   -0.960188   -1.866795
H       -1.836995   -2.382915   -1.059360
H       -3.549986   -1.959800   -0.773211
C       -2.098691   -1.484712    1.431775
H       -1.788569   -0.840574    2.255175
H       -3.098656   -1.888855    1.650434
H       -1.393573   -2.314026    1.323760
Pd      -0.255283    0.236142   -0.199674
C        1.093901   -1.292039   -0.389707
C        2.064390   -0.176883   -0.602359
H        0.893926   -1.934378   -1.249493
H        1.218239   -1.861924    0.534623
H        1.472326    0.850052   -0.550192
H        2.442422   -0.130354   -1.631131
C        3.201862   -0.001520    0.424515
H        2.753899   -0.099485    1.423458
C        3.850379    1.385306    0.320718
H        3.118774    2.183928    0.492033
H        4.650269    1.499272    1.060947
H        4.292781    1.540014   -0.672051
C        4.242996   -1.117410    0.247695
H        3.789879   -2.109946    0.345331
H        4.714582   -1.058793   -0.741967
H        5.036026   -1.030507    0.999200

35
Pd-L-t_046, G=-650.514584 a.u.
C       -2.892251    1.149031    0.179900
H       -3.724660    1.839567    0.279337
C       -3.039294   -0.168680    0.305525
H       -4.020033   -0.595876    0.501714
O       -1.679198    1.708277   -0.123390
N       -1.937548   -1.112833    0.175145
C       -2.227746   -2.046642   -0.957290
H       -2.314530   -1.476719   -1.883237
H       -1.414795   -2.769957   -1.044536
H       -3.167163   -2.583750   -0.771229
C       -1.549501    3.131701    0.097986
H       -2.364156    3.656187   -0.409434
H       -1.559732    3.348406    1.169981
H       -0.595407    3.422069   -0.339581
C       -1.812181   -1.893739    1.444537
H       -1.001386   -2.617506    1.342745
H       -1.596521   -1.212787    2.268838
H       -2.747871   -2.429911    1.651169
Pd      -0.140375    0.026976   -0.212737
C        1.324593   -1.361594   -0.348201
C        2.212179   -0.193968   -0.588151
H        1.133122   -2.030958   -1.187981
H        1.444404   -1.883579    0.603242
H        1.527508    0.781185   -0.545804
H        2.563020   -0.137304   -1.624874
C        3.335444    0.092413    0.431990
H        2.899587   -0.008986    1.435818
C        3.884184    1.516463    0.277213
H        3.104848    2.272247    0.437577
H        4.679250    1.702929    1.005716
H        4.308309    1.671895   -0.722390
C        4.446431   -0.958221    0.270705
H        4.069037   -1.977071    0.411855
H        4.902247   -0.900119   -0.725262
H        5.237422   -0.787829    1.008056

39
Pd-L-t_047, G=-956.584693 a.u.
C       -2.770047    1.312856    0.247708
H       -3.530758    2.089394    0.359505
C       -3.088916    0.017712    0.306326
H       -4.126119   -0.271517    0.468608
N       -1.421108    1.809986    0.036000
P       -1.799006   -1.251373    0.115454
C       -1.405380    2.637894   -1.204953
H       -2.111162    3.477269   -1.131012
H       -0.398525    3.036137   -1.351784
H       -1.675075    2.015591   -2.060360
C       -1.033047    2.652541    1.204311
H       -0.030023    3.051442    1.034940
H       -1.730105    3.491908    1.337454
H       -1.030030    2.040839    2.108484
C       -2.356245   -2.335085   -1.262714
H       -1.642036   -3.154407   -1.390200
H       -3.344908   -2.756086   -1.050147
H       -2.399238   -1.762046   -2.192493
C       -1.910199   -2.315125    1.612292
H       -2.915688   -2.737470    1.714764
H       -1.188735   -3.133739    1.528540
H       -1.671214   -1.729407    2.503640
Pd       0.034770    0.056014   -0.180223
C        1.510184   -1.334528   -0.402958
C        2.461420   -0.183827   -0.593054
H        1.340760   -1.972854   -1.270543
H        1.646167   -1.913242    0.512879
H        1.878087    0.811048   -0.471964
H        2.806524   -0.113702   -1.631585
C        3.637888   -0.073503    0.404998
H        3.219969   -0.187402    1.415916
C        4.318695    1.298012    0.311448
H        3.618983    2.114826    0.530066
H        5.144428    1.370132    1.026547
H        4.733236    1.466614   -0.690209
C        4.640540   -1.212001    0.161142
H        4.170398   -2.197325    0.253086
H        5.079919   -1.139522   -0.841506
H        5.459222   -1.162097    0.886533

31
Pd-L-t_048, G=-933.838859 a.u.
C       -2.933545    1.308054    0.268690
H       -3.818067    1.927873    0.412275
C       -3.091164   -0.020569    0.352590
H       -4.051131   -0.495959    0.554807
N       -1.978370   -0.958397    0.176721
C       -2.277620   -1.855076   -0.972722
H       -1.469275   -2.579480   -1.098031
H       -3.220772   -2.394072   -0.796329
H       -2.373758   -1.251394   -1.876115
C       -1.828455   -1.769713    1.414978
H       -1.020582   -2.494200    1.287690
H       -1.597823   -1.104044    2.247766
H       -2.764238   -2.307232    1.630808
S       -1.436789    2.151887   -0.051754
Pd      -0.149407    0.111942   -0.207640
C        1.277930   -1.395764   -0.398428
C        2.161220   -0.224821   -0.598647
H        1.094300   -2.033933   -1.263417
H        1.413014   -1.954459    0.529689
H        1.493481    0.785413   -0.547301
H        2.531580   -0.133185   -1.626754
C        3.272855    0.039928    0.436839
H        2.828860   -0.105059    1.431553
C        3.803419    1.477072    0.349891
H        3.007407    2.209538    0.528012
H        4.588927    1.647883    1.094387
H        4.234411    1.679014   -0.639404
C        4.405080   -0.983191    0.255224
H        4.036641   -2.010997    0.343698
H        4.873505   -0.877350   -0.731965
H        5.185111   -0.834634    1.010599

35
Pd-L-t_049, G=-973.504510 a.u.
C       -3.034131    0.830273    0.148760
H       -3.968070    1.368603    0.286316
C       -2.975267   -0.480016    0.379514
H       -3.865368   -1.021426    0.703046
N       -1.789202   -1.310462    0.219591
C       -2.042026   -2.285358   -0.890627
H       -1.179673   -2.947143   -0.985791
H       -2.934308   -2.887083   -0.672850
H       -2.191381   -1.740682   -1.823885
C       -1.573181   -2.060089    1.496378
H       -0.714441   -2.722475    1.379211
H       -1.382618   -1.352402    2.304541
H       -2.459247   -2.661535    1.739888
S       -1.670788    1.761277   -0.514719
C       -1.455570    3.057598    0.771865
H       -1.206866    2.614900    1.736995
H       -0.641228    3.699658    0.428486
H       -2.372507    3.647487    0.839951
Pd      -0.041537   -0.091247   -0.260150
C        1.492716   -1.463935   -0.195264
C        2.313406   -0.293431   -0.561645
H        1.335044   -2.232683   -0.951931
H        1.608841   -1.854962    0.816623
H        1.568026    0.659815   -0.641799
H        2.667953   -0.327034   -1.597956
C        3.398963    0.190273    0.423989
H        2.956831    0.177355    1.430087
C        3.854297    1.619941    0.105101
H        3.024492    2.335124    0.168337
H        4.624476    1.943936    0.811803
H        4.282008    1.684379   -0.902894
C        4.579990   -0.794292    0.394151
H        4.269015   -1.811885    0.654626
H        5.042926   -0.824530   -0.599728
H        5.348633   -0.483020    1.108833

27
Pd-L-t_050, G=-857.384146 a.u.
C        2.767266   -1.842483    0.178147
H        3.449102   -2.699547    0.270543
C        3.331062   -0.494771    0.276034
H        4.398183   -0.364745    0.435278
O        1.561917   -2.062148   -0.003346
P        2.218038    0.751210    0.124856
C        2.987306    2.404891    0.254085
H        4.064943    2.320589    0.416603
H        2.794213    2.965117   -0.667629
H        2.528648    2.952114    1.085202
Pd       0.198096   -0.236397   -0.190327
C       -1.200006    1.233987   -0.384936
C       -2.196700    0.135606   -0.568053
H       -0.964306    1.853307   -1.250693
H       -1.257768    1.800952    0.545967
H       -1.642851   -0.886980   -0.473561
H       -2.557489    0.084161   -1.602062
C       -3.348528    0.043586    0.463187
H       -2.898804    0.129146    1.462689
C       -4.070444   -1.306072    0.364357
H       -3.391777   -2.146393    0.555552
H       -4.880075   -1.360919    1.098641
H       -4.514571   -1.446267   -0.628701
C       -4.317808    1.218396    0.257244
H       -3.816469    2.187694    0.358303
H       -4.780285    1.177672   -0.736490
H       -5.121903    1.178531    0.998935

23
Pd-L-t_051, G=-874.320919 a.u.
C        3.149063    1.301108   -0.156221
H        3.981579    2.014619   -0.224985
C        3.452748   -0.149074   -0.333038
H        4.482730   -0.450663   -0.522209
O        2.009256    1.695463    0.059238
S        2.278631   -1.286239   -0.249416
Pd       0.391167    0.057776    0.177972
C       -1.120199   -1.298795    0.305758
C       -1.998723   -0.128320    0.568661
H       -0.911694   -1.982314    1.129727
H       -1.224163   -1.797673   -0.659793
H       -1.325016    0.839189    0.533364
H       -2.340972   -0.094958    1.609586
C       -3.131690    0.165623   -0.444047
H       -2.697472    0.091415   -1.450997
C       -3.691711    1.580492   -0.252277
H       -2.921381    2.347745   -0.398419
H       -4.492012    1.774175   -0.972914
H       -4.113305    1.707585    0.752225
C       -4.228860   -0.901718   -0.300076
H       -3.843060   -1.913244   -0.470104
H       -4.678659   -0.872859    0.699752
H       -5.026185   -0.720482   -1.027738

23
Pd-L-t_052, G=-936.541432 a.u.
C        3.458800    0.212081   -0.351817
H        4.487829   -0.027087   -0.567155
C        2.882193    1.412836   -0.120347
H        3.567111    2.272234   -0.158354
O        1.637617    1.683490    0.138399
Cl       2.391441   -1.242848   -0.303603
Pd       0.366398    0.001456    0.196623
C       -1.132469   -1.392048    0.316951
C       -1.973803   -0.201255    0.576196
H       -0.956431   -2.077162    1.146779
H       -1.269501   -1.895819   -0.641627
H       -1.249126    0.759139    0.577210
H       -2.344248   -0.149904    1.606881
C       -3.064238    0.164010   -0.450941
H       -2.617930    0.057867   -1.449344
C       -3.537727    1.613690   -0.283098
H       -2.712449    2.323624   -0.413560
H       -4.309320    1.857867   -1.021335
H       -3.968922    1.775096    0.713355
C       -4.235831   -0.823661   -0.333041
H       -3.907955   -1.858418   -0.481016
H       -4.706632   -0.757262    0.656270
H       -5.003701   -0.600569   -1.082141

23
Pd-L-t_053, G=-576.160341 a.u.
C       -3.426671   -0.225667    0.428527
H       -4.361755   -0.690926    0.692383
C       -3.092248    1.045978    0.148846
H       -3.904552    1.783078    0.187370
O       -1.900775    1.495249   -0.163700
F       -2.365086   -1.188364    0.377265
Pd      -0.528925   -0.093973   -0.167199
C        1.000420   -1.470392   -0.226500
C        1.778223   -0.270573   -0.559018
H        0.816880   -2.199898   -1.015602
H        1.149593   -1.910998    0.760670
H        0.983019    0.677288   -0.605855
H        2.121051   -0.237432   -1.599389
C        2.848446    0.228648    0.429534
H        2.425708    0.138093    1.439292
C        3.211657    1.699003    0.184344
H        2.338891    2.352693    0.297683
H        3.974935    2.032701    0.895515
H        3.614236    1.842910   -0.826616
C        4.087264   -0.677064    0.335461
H        3.837888   -1.723745    0.540941
H        4.535461   -0.626673   -0.665147
H        4.848624   -0.360626    1.056982

27
Pd-L-t_054, G=-591.419720 a.u.
C        2.740747   -1.541432    0.172568
H        3.446440   -2.378093    0.251144
C        3.185292   -0.316122    0.522710
H        4.150222   -0.052000    0.936942
O        1.532253   -1.831464   -0.246813
O        2.231089    0.754309    0.507204
C        2.724014    1.940754   -0.130457
H        3.622126    2.282229    0.398508
H        2.969775    1.746488   -1.180457
H        1.944128    2.700357   -0.050930
Pd       0.365218   -0.089973   -0.156647
C       -1.023838    1.425917   -0.158084
C       -1.919646    0.318353   -0.552065
H       -0.799283    2.181792   -0.912031
H       -1.159010    1.837916    0.843634
H       -1.243520   -0.688289   -0.656894
H       -2.273807    0.388048   -1.587373
C       -3.041314   -0.104919    0.415950
H       -2.610431   -0.114497    1.426522
C       -3.566562   -1.511598    0.100243
H       -2.771021   -2.262463    0.173322
H       -4.360766   -1.795689    0.799320
H       -3.984587   -1.558471   -0.913730
C       -4.172229    0.935187    0.378043
H       -3.806837    1.936699    0.629959
H       -4.627353    0.983247   -0.619735
H       -4.961631    0.671874    1.090956

31
Pd-L-t_055, G=-897.512798 a.u.
C       -2.597685    1.921478    0.214241
H       -3.250024    2.802304    0.320437
C       -3.181185    0.672812    0.286687
H       -4.249162    0.548547    0.443006
O       -1.348536    2.184181    0.032435
C       -2.598487   -1.785282   -1.282684
H       -2.582246   -1.214131   -2.214316
H       -1.921209   -2.640383   -1.377359
H       -3.616559   -2.154151   -1.109447
C       -2.179075   -1.819538    1.563057
H       -1.893001   -1.270280    2.463549
H       -3.204967   -2.188133    1.682332
H       -1.505993   -2.674095    1.438233
P       -2.067995   -0.688426    0.106251
Pd      -0.126770    0.426485   -0.166702
C        1.243521   -1.066352   -0.374831
C        2.344415   -0.036580   -0.571748
H        1.058423   -1.713747   -1.234873
H        1.343477   -1.660504    0.538550
H        1.911951    1.009517   -0.447194
H        2.702103   -0.029298   -1.609901
C        3.536256   -0.108409    0.408826
H        3.117727   -0.159663    1.424903
C        4.413370    1.147429    0.314630
H        3.838400    2.055656    0.532536
H        5.246740    1.100352    1.025170
H        4.840897    1.254065   -0.690966
C        4.363059   -1.379307    0.164132
H        3.749277   -2.282648    0.249574
H        4.805743   -1.368366   -0.840637
H        5.182929   -1.457925    0.887615

27
Pd-L-t_056, G=-914.438488 a.u.
C        3.201506    0.593581   -0.547863
H        4.207528    0.530627   -0.945580
C        2.630320    1.753699   -0.096756
H        3.269559    2.649496   -0.081895
O        1.415617    1.926916    0.308279
S        2.189422   -0.853162   -0.657281
C        2.730411   -1.891337    0.774215
H        2.693907   -1.310231    1.696399
H        2.064461   -2.756482    0.837536
H        3.752277   -2.229390    0.581849
Pd       0.231686    0.166779    0.133055
C       -1.159339   -1.322818    0.052338
C       -2.121548   -0.286328    0.550696
H       -0.930363   -2.142783    0.735782
H       -1.318489   -1.670576   -0.970512
H       -1.534865    0.712587    0.714198
H       -2.467669   -0.492879    1.571353
C       -3.295526    0.097355   -0.374481
H       -2.879523    0.245836   -1.381098
C       -3.957894    1.407667    0.071426
H       -3.242856    2.239097    0.071255
H       -4.783224    1.675936   -0.597544
H       -4.369032    1.316339    1.085250
C       -4.316211   -1.049151   -0.436000
H       -3.854713   -1.982359   -0.776959
H       -4.757248   -1.233373    0.552361
H       -5.133310   -0.804392   -1.124118

27
Pd-L-t_057, G=-976.189383 a.u.
C        3.282390   -0.943584    0.294177
H        4.197641   -1.501620    0.433914
C        3.211202    0.380013    0.397745
H        4.096147    0.966499    0.625717
O        2.045907    1.097400    0.262606
C        2.216485    2.535836    0.130764
H        2.670666    2.765376   -0.836388
H        1.221695    2.970660    0.200299
H        2.838689    2.900165    0.952125
Cl       1.888686   -1.946604   -0.071046
Pd       0.177041   -0.015317   -0.193694
C       -1.302213    1.390525   -0.321941
C       -2.158368    0.222680   -0.562295
H       -1.070678    2.048368   -1.160621
H       -1.383021    1.891994    0.644357
H       -1.412827   -0.748135   -0.532322
H       -2.495956    0.140296   -1.601454
C       -3.249058   -0.138536    0.467950
H       -2.811710   -0.010696    1.467477
C       -3.711771   -1.592665    0.312547
H       -2.889504   -2.301309    0.471158
H       -4.491362   -1.823278    1.044616
H       -4.130790   -1.772288   -0.684968
C       -4.419547    0.847895    0.309848
H       -4.102063    1.886453    0.455201
H       -4.875046    0.766134   -0.684343
H       -5.195388    0.626061    1.049321

27
Pd-L-t_058, G=-615.818595 a.u.
C        3.096268   -1.422788    0.240455
H        3.829243   -2.209102    0.348639
C        3.281007   -0.125596    0.447657
H        4.242030    0.275331    0.750915
O        2.242826    0.780995    0.342169
C        2.644475    2.147796    0.053562
H        3.030745    2.215116   -0.966728
H        1.752532    2.760526    0.171394
H        3.403274    2.455034    0.778165
F        1.858186   -1.886951   -0.134991
Pd       0.295918   -0.114652   -0.193523
C       -1.102188    1.353860   -0.239602
C       -2.023295    0.248201   -0.553580
H       -0.838610    2.052731   -1.034898
H       -1.162809    1.801733    0.754308
H       -1.339208   -0.753773   -0.588148
H       -2.366404    0.257840   -1.594243
C       -3.136859   -0.108147    0.454195
H       -2.693896   -0.072690    1.458863
C       -3.687992   -1.517930    0.206103
H       -2.910981   -2.284599    0.315577
H       -4.481050   -1.747337    0.923964
H       -4.116271   -1.606176   -0.799693
C       -4.243208    0.957245    0.363113
H       -3.862380    1.962772    0.574273
H       -4.701574    0.968023   -0.633068
H       -5.032396    0.737316    1.088866

35
Pd-L-t_059, G=-937.171920 a.u.
C       -2.854849    1.466181    0.270482
H       -3.599024    2.251025    0.387986
C       -3.157036    0.161469    0.307907
H       -4.192213   -0.127208    0.471321
O       -1.575675    1.915901    0.095579
C       -2.406715   -2.159782   -1.305361
H       -2.446934   -1.567382   -2.222970
H       -1.687682   -2.973369   -1.442231
H       -3.395050   -2.589091   -1.108422
C       -1.412954    3.346209   -0.066263
H       -1.867167    3.669471   -1.006890
H       -1.863535    3.868387    0.782225
H       -0.339712    3.529719   -0.085081
C       -1.964031   -2.189530    1.574731
H       -1.239111   -3.003083    1.473288
H       -1.725702   -1.615578    2.473805
H       -2.966932   -2.618566    1.674840
P       -1.875231   -1.097006    0.098162
Pd      -0.005260    0.191763   -0.174781
C        1.436776   -1.205810   -0.406876
C        2.433053   -0.086817   -0.577212
H        1.245044   -1.827022   -1.282385
H        1.540096   -1.798458    0.504453
H        1.890699    0.919647   -0.441647
H        2.783914   -0.021227   -1.614024
C        3.609980   -0.048555    0.426651
H        3.182754   -0.153927    1.434477
C        4.355267    1.290162    0.351568
H        3.694705    2.136217    0.579611
H        5.181289    1.312890    1.069521
H        4.780426    1.451359   -0.646797
C        4.557270   -1.231094    0.171198
H        4.041436   -2.194671    0.250554
H        5.003128   -1.167856   -0.829158
H        5.374809   -1.229081    0.899457

27
Pd-L-t_060, G=-914.415164 a.u.
C        3.060733   -1.113445    0.331679
H        3.946904   -1.721643    0.502153
C        3.172547    0.198820    0.556818
H        4.061914    0.713716    0.906661
O        2.047310    1.046026    0.438860
C        2.354870    2.338618   -0.102852
H        2.684361    2.254487   -1.144199
H        1.445856    2.936497   -0.037747
H        3.144724    2.804244    0.498796
S        1.613825   -1.959405   -0.192786
Pd       0.232191    0.015073   -0.168882
C       -1.242737    1.507809   -0.238159
C       -2.055330    0.332136   -0.551151
H       -1.039739    2.217997   -1.039285
H       -1.367698    1.959989    0.746180
H       -1.299906   -0.669102   -0.604871
H       -2.404931    0.296839   -1.589203
C       -3.134017   -0.123106    0.449454
H       -2.701416   -0.033158    1.455023
C       -3.544721   -1.584628    0.227061
H       -2.692114   -2.262969    0.346668
H       -4.314971   -1.883802    0.946193
H       -3.956440   -1.730171   -0.780129
C       -4.346155    0.817919    0.352822
H       -4.063283    1.859186    0.541653
H       -4.803565    0.767801   -0.643755
H       -5.111305    0.534258    1.084113

31
Pd-L-t_061, G=-954.083472 a.u.
C       -3.161375   -0.407290   -0.542304
H       -4.138106   -0.808236   -0.791922
C       -3.011183    0.908060   -0.375426
H       -3.836362    1.607019   -0.480784
O       -1.810385    1.488614   -0.035388
C       -1.755830    2.935335   -0.142266
H       -2.605144    3.369182    0.391995
H       -0.825772    3.243255    0.330925
H       -1.767026    3.228975   -1.195158
S       -1.801863   -1.554789   -0.492932
C       -2.228135   -2.576649    0.978482
H       -3.174177   -3.088593    0.789515
H       -1.432118   -3.317729    1.082935
H       -2.294766   -1.960784    1.875932
Pd      -0.075060    0.115332    0.143807
C        1.526854    1.344427    0.611145
C        2.250674    0.075962    0.602032
H        1.319464    1.821013    1.569423
H        1.690828    2.031848   -0.220123
H        1.401255   -0.804199    0.347197
H        2.535272   -0.275042    1.600072
C        3.330621   -0.179063   -0.467970
H        2.949122    0.214700   -1.419779
C        3.624940   -1.675214   -0.634911
H        2.736296   -2.231073   -0.958505
H        4.402408   -1.828395   -1.389317
H        3.982847   -2.116765    0.303274
C        4.597586    0.604788   -0.081684
H        4.402155    1.679258    0.003759
H        5.003115    0.254754    0.875282
H        5.371434    0.461116   -0.842404

27
Pd-L-t_062, G=-1180.357441 a.u.
C        3.081017   -1.423542    0.220249
H        3.944689   -2.080351    0.331293
C        3.325565   -0.010315    0.284513
H        4.343604    0.341324    0.438164
S        1.611602   -2.164001   -0.007097
P        2.016424    1.041281    0.118884
C        2.545269    2.788867    0.228287
H        3.623980    2.861826    0.389702
H        2.275263    3.307098   -0.698831
H        2.014816    3.276585    1.053887
Pd       0.102705   -0.124459   -0.191270
C       -1.368541    1.316306   -0.384390
C       -2.292369    0.163286   -0.568234
H       -1.159736    1.943900   -1.250279
H       -1.452440    1.874668    0.548977
H       -1.676398   -0.837039   -0.480695
H       -2.648979    0.086737   -1.602149
C       -3.431761   -0.012977    0.465763
H       -2.986314    0.100986    1.464265
C       -4.060315   -1.408363    0.365078
H       -3.325790   -2.201235    0.552880
H       -4.862455   -1.520119    1.101063
H       -4.496329   -1.576098   -0.627317
C       -4.479963    1.093151    0.265223
H       -4.045402    2.093778    0.368317
H       -4.940529    1.023821   -0.727811
H       -5.277827    0.995532    1.008319

31
Pd-L-t_063, G=-1282.269010 a.u.
C       -3.099118    1.482366    0.265291
H       -3.917132    2.184335    0.382768
C       -3.219552    0.157125    0.299444
H       -4.220909   -0.243556    0.458308
P       -1.839864   -1.019005    0.100031
C       -2.356141   -2.108648   -1.288863
H       -1.612247   -2.900147   -1.422220
H       -3.328584   -2.567527   -1.081039
H       -2.419015   -1.527836   -2.212790
C       -1.918684   -2.084919    1.596874
H       -1.167061   -2.876230    1.516140
H       -1.705956   -1.489406    2.488515
H       -2.908006   -2.544455    1.694227
Cl      -1.572513    2.330643    0.019851
Pd       0.037783    0.262967   -0.198111
C        1.451336   -1.186069   -0.389379
C        2.450841   -0.080820   -0.580507
H        1.240740   -1.818644   -1.251886
H        1.532611   -1.753687    0.539346
H        1.910652    0.937416   -0.480812
H        2.808492   -0.041237   -1.616182
C        3.615287   -0.010176    0.437302
H        3.175256   -0.086850    1.442060
C        4.358501    1.327474    0.330791
H        3.694614    2.178613    0.526830
H        5.176046    1.371461    1.057197
H        4.795015    1.459854   -0.666792
C        4.565819   -1.198948    0.225912
H        4.050821   -2.160803    0.329783
H        5.021678   -1.165162   -0.771246
H        5.375925   -1.172793    0.961787

31
Pd-L-t_064, G=-1220.498635 a.u.
C       -2.935863    1.572643    0.276651
H       -3.748908    2.288215    0.409766
C       -3.230258    0.248346    0.333905
H       -4.247236   -0.100837    0.507672
P       -1.897304   -0.926630    0.112731
C       -2.377364   -2.050719   -1.271232
H       -1.624418   -2.834781   -1.398938
H       -3.349847   -2.515762   -1.071780
H       -2.442494   -1.470662   -2.195456
C       -1.905768   -2.051560    1.576966
H       -1.152105   -2.835734    1.454347
H       -1.669210   -1.472381    2.473347
H       -2.890629   -2.516611    1.701660
S       -1.377741    2.304590    0.008683
Pd      -0.018882    0.280675   -0.201430
C        1.387420   -1.222620   -0.407529
C        2.398627   -0.118733   -0.594411
H        1.217516   -1.861241   -1.275737
H        1.507545   -1.809463    0.506249
H        1.874400    0.909084   -0.513293
H        2.783440   -0.089506   -1.622046
C        3.553696   -0.050668    0.428821
H        3.104390   -0.129575    1.429494
C        4.301720    1.286463    0.342386
H        3.630776    2.134175    0.526391
H        5.109909    1.332880    1.081209
H        4.751501    1.422347   -0.649875
C        4.512715   -1.234699    0.235001
H        3.990298   -2.194154    0.315930
H        4.987945   -1.193679   -0.753925
H        5.309592   -1.218089    0.987516

35
Pd-L-t_065, G=-1260.160154 a.u.
C       -3.028267    1.173128    0.134691
H       -3.877101    1.842870    0.259837
C       -3.139372   -0.146809    0.326151
H       -4.109223   -0.563261    0.599251
P       -1.720327   -1.281731    0.161280
C       -2.206212   -2.493300   -1.135709
H       -1.429617   -3.259045   -1.225320
H       -3.154321   -2.977564   -0.878487
H       -2.309129   -1.985048   -2.097979
C       -1.715114   -2.250813    1.725061
H       -0.932049   -3.013610    1.675313
H       -1.507277   -1.590985    2.571430
H       -2.681051   -2.743940    1.878636
S       -1.546555    1.967078   -0.472384
C       -1.301659    3.282220    0.787730
H       -0.444857    3.872151    0.454645
H       -2.187352    3.921453    0.813706
H       -1.105281    2.851899    1.770528
Pd       0.076423    0.066663   -0.282096
C        1.563803   -1.346906   -0.269476
C        2.499088   -0.216501   -0.580502
H        1.410779   -2.089505   -1.052468
H        1.664380   -1.794274    0.720692
H        1.895663    0.779263   -0.620738
H        2.877861   -0.277731   -1.607623
C        3.632144    0.058924    0.436355
H        3.175846    0.074198    1.436816
C        4.289016    1.421082    0.178984
H        3.565612    2.242589    0.256347
H        5.083726    1.610115    0.907628
H        4.740233    1.460519   -0.820108
C        4.665062   -1.077758    0.387668
H        4.211589   -2.052260    0.600406
H        5.140215   -1.134247   -0.599473
H        5.454738   -0.906945    1.126595

23
Pd-L-t_066, G=-1259.549987 a.u.
C        3.299234   -0.707541   -0.354702
H        4.192650   -1.302703   -0.544259
C        3.487903    0.614162   -0.286958
H        4.429604    1.132322   -0.401286
S        1.839980   -1.659000   -0.188079
Cl       2.148668    1.741790    0.015229
Pd       0.257032   -0.000151    0.189170
C       -1.322518   -1.244662    0.345225
C       -2.199376   -0.039180    0.577614
H       -1.195704   -1.926519    1.186352
H       -1.481747   -1.776112   -0.594840
H       -1.543882    0.904217    0.539686
H       -2.583576   -0.012037    1.605433
C       -3.328326    0.201360   -0.447857
H       -2.880845    0.116367   -1.448484
C       -3.922401    1.608729   -0.303042
H       -3.159976    2.383898   -0.448049
H       -4.714329    1.777463   -1.041332
H       -4.361809    1.750782    0.692865
C       -4.414504   -0.876148   -0.309895
H       -4.003211   -1.883616   -0.436370
H       -4.889020   -0.828382    0.678921
H       -5.198738   -0.735483   -1.062368

27
Pd-L-t_067, G=-1237.434310 a.u.
C        3.294318    0.169461   -0.617115
C        3.066206   -1.146058   -0.437012
S        1.994291    1.378142   -0.499094
S        1.579084   -1.951792    0.007898
C        2.453595    2.269588    1.044610
H        3.424835    2.752097    0.908721
H        1.692356    3.034774    1.219612
H        2.489249    1.575407    1.885669
H        4.265061    0.547946   -0.923493
H        3.902553   -1.830216   -0.586724
Pd       0.126385   -0.136442    0.109907
C       -1.536293   -1.230716    0.556321
C       -2.290206    0.070646    0.580938
H       -1.425516   -1.751194    1.507549
H       -1.780918   -1.910229   -0.261844
H       -1.551617    0.933521    0.351038
H       -2.626587    0.329700    1.593344
C       -3.431477    0.235452   -0.445529
H       -3.037216   -0.081923   -1.421452
C       -3.877078    1.699426   -0.558885
H       -3.048056    2.348829   -0.865967
H       -4.678565    1.809646   -1.298044
H       -4.258490    2.070943    0.401283
C       -4.612415   -0.676820   -0.081069
H       -4.306386   -1.726798   -0.020678
H       -5.039014   -0.394542    0.890410
H       -5.409322   -0.599117   -0.829533

27
Pd-L-t_068, G=-1299.190372 a.u.
C        3.278824   -0.026421   -0.485422
H        4.256192   -0.441030   -0.721543
C        3.183432    1.273764   -0.220045
H        4.033627    1.946140   -0.221568
S        1.926462   -1.182056   -0.619185
C        2.404371   -2.414019    0.664030
H        1.637707   -3.191527    0.647089
H        3.365405   -2.849389    0.380424
H        2.460532   -1.950212    1.648814
Cl       1.690471    2.106099    0.174625
Pd       0.059139    0.077857    0.137925
C       -1.396131   -1.351584    0.167256
C       -2.300137   -0.238541    0.555701
H       -1.152434   -2.098849    0.923065
H       -1.509883   -1.762622   -0.836987
H       -1.648257    0.746579    0.618501
H       -2.630502   -0.318761    1.597980
C       -3.450956    0.128178   -0.410115
H       -3.028641    0.160586   -1.424198
C       -4.037183    1.505907   -0.077452
H       -3.284214    2.299673   -0.158866
H       -4.850864    1.751026   -0.766790
H       -4.447314    1.527922    0.939593
C       -4.525826   -0.969976   -0.358752
H       -4.121769   -1.952463   -0.627749
H       -4.965053   -1.045719    0.643405
H       -5.334679   -0.737381   -1.058587

29
Pd-L-t_069, G=-1114.542219 a.u.
C       -2.496118    0.858871   -0.040928
C       -2.678736   -0.506498    0.141761
C       -3.956940   -1.024927    0.329808
C       -5.043269   -0.147755    0.330647
C       -4.849825    1.223430    0.146207
C       -3.565862    1.738615   -0.042145
H       -4.097346   -2.091143    0.472143
H       -6.042654   -0.543945    0.476468
H       -5.698626    1.899112    0.147873
H       -3.383847    2.798077   -0.188163
F       -1.230375    1.361597   -0.226528
Cl      -1.289628   -1.617239    0.140171
Pd       0.643552   -0.101242   -0.250736
C        2.280145   -1.303103   -0.285703
C        3.023850   -0.049470   -0.513414
H        2.159074   -1.999635   -1.116508
H        2.367461   -1.779706    0.692662
H        2.201982    0.827126   -0.524102
H        3.402385    0.039040   -1.538095
C        4.040301    0.413559    0.554550
H        3.571509    0.269253    1.537602
C        4.389742    1.897345    0.386074
H        3.506594    2.539122    0.493994
H        5.115934    2.204878    1.144408
H        4.835416    2.091606   -0.597018
C        5.291297   -0.477438    0.466963
H        5.052756   -1.535568    0.622700
H        5.780516   -0.378191   -0.509472
H        6.015012   -0.179977    1.232293

31
Pd-L-t_070, G=-1091.218429 a.u.
C       -4.823558    1.136259    0.185174
C       -5.404126   -0.148241    0.330381
C       -4.752814   -1.360707    0.354964
C       -3.503668    1.504053    0.034832
C       -3.363237   -1.595638    0.241266
C       -2.297776    0.730367   -0.024447
C       -2.339909   -0.697207    0.081228
H       -5.527870    1.964427    0.192926
H       -6.485550   -0.172016    0.433530
H       -5.364255   -2.250296    0.475164
H       -3.325624    2.572207   -0.057623
H       -3.040937   -2.632967    0.284754
F       -1.115144   -1.320631    0.010518
S       -0.840397    1.601029   -0.224582
Pd       0.883193   -0.129842   -0.270401
C        2.458193   -1.503210   -0.326144
C        3.241342   -0.293526   -0.481753
H        2.283392   -2.140044   -1.193356
H        2.475355   -2.016927    0.636044
H        2.392028    0.657480   -0.484459
H        3.623530   -0.134670   -1.495950
C        4.215526    0.148931    0.625816
H        3.730439   -0.052770    1.590221
C        4.540710    1.645545    0.537893
H        3.643560    2.264607    0.658949
H        5.246468    1.927730    1.324918
H        5.001487    1.895695   -0.425572
C        5.488181   -0.711618    0.523186
H        5.266526   -1.779629    0.623448
H        5.994658   -0.556617   -0.437098
H        6.189369   -0.434303    1.316791

29
Pd-L-t_071, G=-1052.792916 a.u.
C       -2.536607    0.824250   -0.006774
C       -2.550391   -0.565146    0.119341
C       -3.821335   -1.144480    0.307255
C       -4.975240   -0.365899    0.360767
C       -4.905356    1.024269    0.228705
C       -3.662108    1.629635    0.041398
H       -3.885978   -2.223817    0.410930
H       -5.936917   -0.849908    0.506973
H       -5.803528    1.632557    0.270262
H       -3.553548    2.704167   -0.066589
F       -1.319111    1.466640   -0.195060
S       -1.104914   -1.595232    0.056713
Pd       0.521323    0.021664   -0.255090
C        2.134643   -1.162293   -0.312044
C        3.013405    0.051757   -0.519850
H        2.068548   -1.862797   -1.145360
H        2.257171   -1.677442    0.643074
H        2.351709    0.983617   -0.520866
H        3.445771    0.065051   -1.528665
C        4.095687    0.305944    0.551692
H        3.604625    0.233460    1.532792
C        4.694103    1.712310    0.414881
H        3.925045    2.488033    0.515098
H        5.452036    1.892335    1.185519
H        5.177430    1.841879   -0.562187
C        5.188175   -0.771388    0.476666
H        4.773253   -1.778139    0.597293
H        5.706854   -0.735195   -0.490216
H        5.937425   -0.620136    1.261999

33
Pd-L-t_072, G=-1092.442963 a.u.
C        2.434480   -0.971697    0.222788
C        2.551652    0.371367   -0.135428
C        3.803650    0.838907   -0.556642
C        4.896184   -0.028130   -0.590494
C        4.745018   -1.365563   -0.215415
C        3.500943   -1.852654    0.194555
H        3.913147    1.875922   -0.859402
H        5.862995    0.340477   -0.916973
H        5.594780   -2.039895   -0.247128
H        3.353804   -2.887935    0.483014
F        1.205994   -1.454282    0.613423
S        1.149345    1.495872   -0.090712
C        1.225928    2.123894    1.642324
H        2.156812    2.683051    1.758106
H        0.374073    2.795303    1.772436
H        1.176750    1.303761    2.359173
Pd      -0.637106   -0.069833   -0.095081
C       -2.206941    1.009538   -0.770209
C       -2.984451   -0.259071   -0.673155
H       -1.968591    1.392406   -1.762876
H       -2.443164    1.794300   -0.048912
H       -2.264936   -1.085065   -0.252406
H       -3.221280   -0.671447   -1.660753
C       -4.198991   -0.283109    0.284656
H       -3.875955    0.167841    1.233645
C       -4.660697   -1.720262    0.556613
H       -3.868918   -2.321655    1.020206
H       -5.519250   -1.724085    1.235205
H       -4.969248   -2.219651   -0.369934
C       -5.332194    0.571401   -0.305920
H       -5.020247    1.608626   -0.472952
H       -5.676052    0.162228   -1.263691
H       -6.188780    0.585000    0.375507

35
Pd-L-t_073, G=-1148.012305 a.u.
C        5.157540   -0.024034    0.851578
C        4.585268   -1.264119    0.871448
C        3.314054   -1.642617    0.345475
C        4.590468    1.157251    0.287852
C        2.273292   -0.869372   -0.083602
C        3.310700    1.408140   -0.117450
C        2.107787    0.583723   -0.071612
H        6.167485    0.067528    1.241531
H        5.173154   -2.082496    1.277610
H        3.143089   -2.714889    0.302273
H        5.279861    1.991112    0.175647
H        3.148042    2.397704   -0.530006
N        0.911858    1.132964   -0.109812
C        0.801032    2.595664   -0.046173
H        1.040332    3.053412   -1.015382
H       -0.221553    2.864254    0.208063
H        1.463862    3.016639    0.718071
Cl       0.889357   -1.804081   -0.693931
Pd      -0.849552    0.018860   -0.360672
C       -2.359059    1.355501   -0.136294
C       -3.231720    0.177418   -0.363688
H       -2.304432    2.107570   -0.923866
H       -2.337562    1.770779    0.872903
H       -2.518361   -0.763249   -0.535428
H       -3.737462    0.209560   -1.335465
C       -4.168964   -0.269762    0.779106
H       -3.583618   -0.248134    1.708898
C       -4.682549   -1.697928    0.556041
H       -3.860586   -2.423283    0.511794
H       -5.345374   -1.999014    1.373183
H       -5.253275   -1.772944   -0.377760
C       -5.328697    0.731767    0.904965
H       -4.970828    1.749404    1.097105
H       -5.933319    0.751843   -0.010046
H       -5.987069    0.445510    1.731417

35
Pd-L-t_074, G=-787.655388 a.u.
C        5.284970   -0.349052    0.295169
C        4.662407   -1.556363    0.140121
C        3.267427   -1.794455   -0.012233
C        4.666692    0.934904    0.337433
C        2.231135   -0.915049   -0.042340
C        3.352090    1.307870    0.240762
C        2.139608    0.531958    0.062740
H        6.366305   -0.357254    0.398045
H        5.285689   -2.445723    0.129449
H        2.963703   -2.832318   -0.123104
H        5.358497    1.763702    0.469234
H        3.188434    2.375689    0.309294
N        0.947729    1.100143   -0.007189
C        0.835534    2.558557    0.097744
H        1.382184    3.061767   -0.709995
H       -0.211026    2.843309    0.021300
H        1.214457    2.921294    1.061739
F        1.012405   -1.528822   -0.207583
Pd      -0.778223   -0.043550   -0.270231
C       -2.341514    1.220950   -0.332783
C       -3.158780   -0.011047   -0.505730
H       -2.239067    1.887782   -1.189977
H       -2.431313    1.745496    0.620628
H       -2.411544   -0.929265   -0.500245
H       -3.572372   -0.099517   -1.516761
C       -4.193680   -0.354184    0.588058
H       -3.700242   -0.214491    1.560055
C       -4.657762   -1.812244    0.479036
H       -3.822305   -2.514321    0.592043
H       -5.389828   -2.041036    1.259722
H       -5.135504   -2.004998   -0.489436
C       -5.377507    0.621947    0.492776
H       -5.058326    1.664529    0.601974
H       -5.892439    0.524047   -0.470805
H       -6.106524    0.410272    1.281510

43
Pd-L-t_075, G=-822.325820 a.u.
C       -4.376864    1.044761   -0.993561
C       -3.080174    1.455783   -0.546909
C       -2.065062    0.740433    0.025088
C       -5.043034   -0.110615   -0.702516
C       -2.054464   -0.717272    0.238695
C       -4.558470   -1.185056    0.104272
C       -3.285484   -1.438463    0.524598
H       -4.916171    1.791954   -1.570075
H       -2.885282    2.508841   -0.716566
H       -6.062349   -0.205481   -1.066574
H       -5.304046   -1.920751    0.398086
C       -0.807334   -2.772055    0.451630
H       -1.531059   -3.305534   -0.176022
H        0.193959   -3.109612    0.191176
H       -0.991442   -3.036297    1.501757
H       -3.153520   -2.339792    1.114998
C       -0.566446    2.716184   -0.189354
H       -0.614992    2.635418   -1.277081
H       -1.272115    3.483064    0.157520
H        0.438699    3.029309    0.099712
C       -0.771388    1.519034    1.915075
H       -0.909885    0.540792    2.376853
H        0.207389    1.908916    2.202324
H       -1.553599    2.203828    2.267766
N       -0.889406   -1.324931    0.248858
N       -0.823699    1.393221    0.424303
Pd       0.767135   -0.134318   -0.112304
C        2.282184   -1.412189   -0.569208
C        3.071785   -0.165806   -0.746317
H        2.041370   -1.987692   -1.463541
H        2.537613   -2.034612    0.290681
H        2.345223    0.754562   -0.509447
H        3.306976    0.042634   -1.796268
C        4.282901    0.071285    0.180573
H        3.967715   -0.184946    1.201938
C        4.730936    1.538320    0.160225
H        3.931532    2.211994    0.494570
H        5.588561    1.689473    0.823318
H        5.034136    1.846330   -0.848138
C        5.428535   -0.869039   -0.227521
H        5.125379   -1.920845   -0.186595
H        5.769282   -0.654161   -1.247900
H        6.284410   -0.738638    0.442740

33
Pd-L-t_076, G=-724.362626 a.u.
C        4.656998   -1.223752    0.205845
C        3.457926   -1.828599    0.020778
C        2.254147   -1.026091   -0.040029
C        2.377753    0.485479    0.108467
C        3.704282    1.046451    0.303321
C        4.777993    0.220777    0.347250
H        5.564257   -1.818968    0.252187
H        3.348269   -2.902230   -0.086955
H        3.837905    2.115126    0.412138
H        5.769765    0.637931    0.492335
O        1.131407   -1.530065   -0.208233
N        1.250508    1.133544    0.043083
C        1.155205    2.584111    0.162123
H        0.697494    2.971398   -0.753771
H        0.480992    2.813775    0.993108
H        2.111673    3.081766    0.325673
Pd      -0.483722   -0.013773   -0.257524
C       -2.059069    1.264953   -0.323037
C       -2.853189    0.028386   -0.521458
H       -1.955473    1.943848   -1.170316
H       -2.169693    1.776710    0.634914
H       -2.085691   -0.890690   -0.520573
H       -3.247477   -0.063064   -1.539853
C       -3.890291   -0.361235    0.554782
H       -3.413409   -0.219568    1.534720
C       -4.311340   -1.830261    0.421556
H       -3.458175   -2.510212    0.536436
H       -5.046322   -2.088847    1.190042
H       -4.771731   -2.023661   -0.555117
C       -5.099477    0.583130    0.455207
H       -4.810605    1.632390    0.582278
H       -5.598359    0.483618   -0.516560
H       -5.832659    0.339864    1.230861

35
Pd-L-t_077, G=-763.270100 a.u.
C        4.467793   -1.674029    0.116419
C        3.099161   -1.856502   -0.045961
C        2.015128   -0.944699   -0.076442
C        5.191883   -0.498215    0.303051
C        2.121958    0.532629    0.070395
C        4.658773    0.790558    0.366354
C        3.344391    1.233091    0.266976
H        5.053926   -2.591711    0.093249
H        2.759811   -2.881121   -0.177370
H        6.269589   -0.590704    0.409319
H        5.385607    1.587586    0.518609
O        0.844027   -1.435766   -0.245717
N        0.948782    1.175349    0.002498
H        3.239914    2.308379    0.356439
C        0.894627    2.622577    0.126919
H        1.281345    2.963944    1.099489
H        1.477519    3.122287   -0.661981
H       -0.140093    2.950943    0.041100
Pd      -0.702909    0.014573   -0.275548
C       -2.314527    1.244362   -0.325049
C       -3.088438   -0.023275   -0.511662
H       -2.291168    1.930688   -1.173482
H       -2.470345    1.762311    0.624491
H       -2.324962   -0.920930   -0.532213
H       -3.526980   -0.108851   -1.513538
C       -4.104144   -0.411708    0.581963
H       -3.608431   -0.262446    1.551501
C       -4.517475   -1.885492    0.473205
H       -3.652307   -2.552781    0.567501
H       -5.231735   -2.150807    1.260746
H       -4.997653   -2.090071   -0.492653
C       -5.327617    0.514999    0.514557
H       -5.041491    1.567478    0.616533
H       -5.852782    0.400483   -0.442749
H       -6.038699    0.277872    1.314118

39
Pd-L-t_078, G=-802.915352 a.u.
C       -4.665094    1.198724   -0.243177
C       -3.289440    1.552510   -0.166292
C       -2.170708    0.784358    0.036280
C       -5.251159   -0.009872    0.017232
C       -2.074386   -0.679065    0.146528
C       -4.579670   -1.194641    0.419542
C       -3.239331   -1.470918    0.481099
H       -5.326341    2.019918   -0.506624
H       -3.109141    2.610636   -0.315930
H       -6.333749   -0.066070   -0.050101
H       -5.228229   -2.017959    0.710669
O       -0.934671    1.379901    0.108187
N       -0.888335   -1.243472    0.004774
H       -3.004036   -2.469473    0.829361
C       -0.760029   -2.701234    0.067612
H        0.231644   -2.986086   -0.277320
H       -0.880052   -3.069822    1.095347
H       -1.499385   -3.196178   -0.573221
C       -0.805035    2.816410    0.154785
H       -1.415897    3.222288    0.965502
H        0.248605    3.003067    0.355458
H       -1.086730    3.258795   -0.805065
Pd       0.793789   -0.055825   -0.212337
C        2.352041   -1.304406   -0.483637
C        3.161808   -0.057747   -0.567023
H        2.215747   -1.879042   -1.400787
H        2.498883   -1.927982    0.400415
H        2.415587    0.854469   -0.427319
H        3.525835    0.139892   -1.581689
C        4.250880    0.174208    0.502177
H        3.808823   -0.072119    1.477752
C        4.708871    1.638028    0.527776
H        3.879741    2.319010    0.758638
H        5.479946    1.787245    1.290051
H        5.135485    1.937255   -0.437599
C        5.430211   -0.777483    0.243874
H        5.117271   -1.827360    0.254844
H        5.895807   -0.572765   -0.728071
H        6.197864   -0.647917    1.013609

43
Pd-L-t_079, G=-1108.963798 a.u.
C       -4.592737    0.560165   -0.971468
C       -3.331137    1.133771   -0.605790
C       -2.214085    0.561990   -0.059716
C       -5.103184   -0.640424   -0.570875
C       -2.021274   -0.866153    0.228607
C       -4.469083   -1.584095    0.298415
C       -3.159489   -1.673661    0.664307
H       -5.237297    1.200352   -1.568596
H       -3.263347    2.195357   -0.830409
H       -6.119159   -0.878851   -0.874578
H       -5.124462   -2.350358    0.707293
C       -0.619823   -2.800086    0.486939
H       -1.392911   -3.409553    0.005451
H        0.350056   -3.113390    0.107651
H       -0.640666   -2.994944    1.567929
H       -2.912790   -2.480059    1.348057
C       -0.862565    3.133441   -0.697992
H       -0.917167    2.915404   -1.768330
H       -1.732668    3.726056   -0.397004
H        0.035886    3.732896   -0.518639
C       -0.893421    2.115705    2.018617
H       -0.898517    1.242662    2.677121
H       -0.043145    2.747431    2.294778
H       -1.821120    2.679879    2.158204
N       -0.806190   -1.372364    0.205285
P       -0.694002    1.571822    0.262423
Pd       0.886213   -0.155027   -0.156855
C        2.388486   -1.545407   -0.557187
C        3.190024   -0.324320   -0.725650
H        2.130254   -2.118325   -1.446988
H        2.583446   -2.151275    0.328412
H        2.455840    0.638824   -0.521329
H        3.448688   -0.116561   -1.770013
C        4.365720   -0.066226    0.239631
H        4.016357   -0.311761    1.252238
C        4.809879    1.401872    0.216889
H        3.997758    2.076347    0.515971
H        5.644424    1.562373    0.906683
H        5.146699    1.698336   -0.784298
C        5.528102   -1.007167   -0.118429
H        5.227248   -2.059236   -0.071516
H        5.900136   -0.805808   -1.130598
H        6.361516   -0.861791    0.576694

33
Pd-L-t_080, G=-1047.333217 a.u.
C        2.386723   -0.910461    0.012725
C        2.325316    0.587983    0.101032
C        3.567983    1.296117    0.379761
C        4.727229    0.613918    0.551300
C        4.776777   -0.826334    0.455995
C        3.652562   -1.554409    0.202739
H        3.563769    2.372899    0.479591
H        5.642446    1.154252    0.772570
H        5.729236   -1.328760    0.594457
H        3.687441   -2.636545    0.135822
N        1.164107    1.166543   -0.072825
C        1.004989    2.618312   -0.069053
H        1.939160    3.170474   -0.174536
H        0.342643    2.888546   -0.894352
H        0.510837    2.912743    0.864533
S        1.031698   -1.827442   -0.329210
Pd      -0.579929    0.013146   -0.334464
C       -2.139082    1.370476   -0.285623
C       -2.954850    0.154418   -0.454846
H       -2.057390    2.051953   -1.132262
H       -2.171154    1.866312    0.685321
H       -2.193450   -0.791506   -0.522641
H       -3.404788    0.076083   -1.451117
C       -3.923993   -0.255994    0.674666
H       -3.389134   -0.130420    1.626341
C       -4.356141   -1.721955    0.543183
H       -3.499755   -2.405435    0.597035
H       -5.045091   -1.991282    1.349614
H       -4.874051   -1.898973   -0.407446
C       -5.135746    0.690967    0.663230
H       -4.837202    1.737261    0.790860
H       -5.691588    0.608659   -0.278756
H       -5.821709    0.434050    1.476766

35
Pd-L-t_081, G=-1086.243071 a.u.
C        5.287591   -0.012224    0.335232
C        4.743551   -1.249284    0.041252
C        3.394802   -1.618258   -0.075621
C        4.558181    1.164235    0.569873
C        2.199049   -0.892547   -0.017888
C        3.201997    1.406908    0.470879
C        2.091814    0.577497    0.086113
H        6.369200    0.053667    0.421233
H        5.449397   -2.067529   -0.090070
H        3.238011   -2.680329   -0.249031
H        5.149197    2.027894    0.871364
H        2.926843    2.421878    0.731771
N        0.899528    1.131054   -0.139503
C        0.770076    2.585447   -0.141995
H        1.555503    3.059983   -0.746156
H       -0.194075    2.854019   -0.568135
H        0.818715    3.005781    0.874424
S        0.743143   -1.828235   -0.127805
Pd      -0.805385   -0.014153   -0.295143
C       -2.368724    1.335626   -0.426815
C       -3.171875    0.088186   -0.495931
H       -2.314516    1.938986   -1.333805
H       -2.474744    1.932615    0.480703
H       -2.429249   -0.853040   -0.460304
H       -3.625269   -0.076491   -1.481007
C       -4.169968   -0.196834    0.644684
H       -3.653196    0.025155    1.588738
C       -4.604957   -1.668168    0.666589
H       -3.747415   -2.337804    0.802539
H       -5.308582   -1.855296    1.485470
H       -5.105287   -1.945425   -0.270510
C       -5.382457    0.739030    0.522159
H       -5.080033    1.791759    0.531679
H       -5.926876    0.553765   -0.413047
H       -6.081383    0.578143    1.350926

39
Pd-L-t_082, G=-1125.901439 a.u.
C       -4.904368    0.305326   -1.313258
C       -4.287748   -0.886228   -1.562702
C       -3.097274   -1.392446   -0.949432
C       -4.476856    1.305936   -0.383857
C       -2.138757   -0.755420   -0.208443
C       -3.269446    1.459180    0.230185
C       -2.042006    0.678668    0.090240
H       -5.850791    0.493086   -1.813414
H       -4.781114   -1.571401   -2.246910
H       -2.918615   -2.450888   -1.124393
H       -5.218503    2.067207   -0.151561
H       -3.190130    2.307160    0.903132
N       -0.867809    1.218697    0.328701
C       -0.778972    2.656191    0.608048
H       -1.077679    2.876502    1.641917
H        0.251607    2.979809    0.481345
H       -1.410086    3.238784   -0.072549
S       -0.770780   -1.803274    0.347540
C       -1.191787   -2.019120    2.128077
H       -0.381153   -2.606874    2.565381
H       -1.261850   -1.054497    2.633148
H       -2.129888   -2.571597    2.208910
Pd       0.869572    0.039501    0.339107
C        2.398041    1.407086    0.297874
C        3.246838    0.196014    0.272984
H        2.392657    2.003694    1.210241
H        2.345755    1.998018   -0.617856
H        2.514825   -0.761927    0.314121
H        3.795316    0.040644    1.209159
C        4.117591   -0.068524   -0.973495
H        3.493604    0.131789   -1.855660
C        4.593364   -1.525804   -1.030769
H        3.750549   -2.226892   -1.073478
H        5.209164   -1.694403   -1.919745
H        5.202397   -1.778552   -0.153916
C        5.303948    0.909480   -0.979717
H        4.971312    1.953211   -0.971212
H        5.948754    0.751938   -0.106316
H        5.915278    0.757617   -1.875201

33
Pd-L-t_083, G=-1109.549885 a.u.
C        2.502454   -0.821033    0.031494
C        2.265689    0.579363    0.053982
C        3.395563    1.340616    0.479192
C        4.613286    0.750298    0.798079
C        4.793261   -0.633150    0.734586
C        3.709196   -1.423548    0.348371
H        3.301364    2.416639    0.557761
H        5.436068    1.389023    1.110556
H        5.743772   -1.092051    0.986554
H        3.796177   -2.504578    0.296762
N        1.080933    1.138217   -0.335803
C        0.978661    2.585157   -0.286519
H        1.785209    3.058182   -0.867912
H        0.033905    2.901007   -0.729711
H        1.025902    2.993024    0.738550
Cl       1.152431   -1.901744   -0.433120
Pd      -0.582492   -0.034432   -0.415927
C       -2.097245    1.287731   -0.283605
C       -3.004822    0.098480   -0.412472
H       -2.085672    1.986465   -1.121449
H       -2.101414    1.795646    0.682745
H       -2.343357   -0.852496   -0.538346
H       -3.555793    0.099256   -1.361558
C       -3.933890   -0.213538    0.778648
H       -3.323016   -0.152884    1.690346
C       -4.516722   -1.629656    0.681243
H       -3.725881   -2.389521    0.665214
H       -5.167655   -1.844313    1.536037
H       -5.116729   -1.747792   -0.230432
C       -5.047817    0.840625    0.869430
H       -4.639219    1.852746    0.963296
H       -5.683846    0.816178   -0.025017
H       -5.688728    0.653377    1.738346

41
Pd-L-t_084, G=-783.843398 a.u.
C       -3.593626   -1.016409    0.310276
C       -2.331602   -0.463904    0.121012
C       -2.129579    0.943168    0.004819
C       -3.305284    1.746297    0.095413
C       -4.559939    1.180254    0.285010
C       -4.727250   -0.203837    0.395501
H       -3.706665   -2.095077    0.393520
H       -3.215797    2.823811    0.014278
H       -5.427283    1.834369    0.348018
H       -5.709106   -0.642327    0.543492
C       -0.688094    2.846283   -0.297315
H        0.374147    3.063648   -0.443581
H       -1.233355    3.279734   -1.154869
H       -1.016109    3.397585    0.602274
C       -0.950400   -2.118289    1.283104
H       -0.037711   -2.714075    1.210024
H       -0.869820   -1.426293    2.122538
H       -1.804518   -2.787475    1.451143
N       -0.873670    1.417630   -0.178798
N       -1.133209   -1.335803    0.029589
C       -1.239641   -2.260201   -1.132911
H       -0.327498   -2.856661   -1.208288
H       -2.100681   -2.931536   -1.016673
H       -1.367763   -1.670815   -2.041873
Pd       0.573799   -0.074318   -0.251187
C        2.191712   -1.359990   -0.349726
C        2.938499   -0.084940   -0.516884
H        2.163818   -2.024687   -1.214967
H        2.369162   -1.896372    0.585615
H        2.153753    0.822935   -0.500856
H        3.350183    0.045533   -1.525253
C        3.963057    0.308198    0.566516
H        3.491491    0.119323    1.541112
C        4.333476    1.795327    0.489592
H        3.452779    2.435381    0.621443
H        5.057513    2.059145    1.268598
H        4.786383    2.039243   -0.480309
C        5.210647   -0.581182    0.450104
H        4.954964   -1.643300    0.528547
H        5.712926   -0.426286   -0.513740
H        5.930721   -0.344615    1.241797

35
Pd-L-t_085, G=-763.270099 a.u.
C        4.467794   -1.674026    0.116411
C        3.099163   -1.856499   -0.045974
C        2.015128   -0.944698   -0.076445
C        5.191882   -0.498213    0.303061
C        2.121957    0.532630    0.070396
C        4.658769    0.790558    0.366380
C        3.344387    1.233090    0.266998
H        5.053928   -2.591707    0.093230
H        2.759815   -2.881117   -0.177395
H        6.269588   -0.590703    0.409333
H        5.385600    1.587584    0.518651
O        0.844027   -1.435766   -0.245718
N        0.948782    1.175350    0.002486
C        0.894627    2.622578    0.126902
H        1.477545    3.122285   -0.661981
H       -0.140090    2.950946    0.041052
H        1.281316    2.963946    1.099484
H        3.239908    2.308376    0.356477
Pd      -0.702910    0.014572   -0.275553
C       -2.314528    1.244360   -0.325055
C       -3.088440   -0.023277   -0.511661
H       -2.291171    1.930682   -1.173492
H       -2.470343    1.762313    0.624483
H       -2.324964   -0.920933   -0.532213
H       -3.526986   -0.108857   -1.513535
C       -4.104140   -0.411707    0.581970
H       -3.608422   -0.262441    1.551506
C       -4.517471   -1.885492    0.473220
H       -3.652302   -2.552780    0.567514
H       -5.231727   -2.150804    1.260765
H       -4.997654   -2.090074   -0.492635
C       -5.327614    0.514999    0.514567
H       -5.041488    1.567479    0.616538
H       -5.852784    0.400479   -0.442736
H       -6.038691    0.277875    1.314132

37
Pd-L-t_086, G=-764.438110 a.u.
C       -3.554771    1.412904    0.282757
C       -2.367341    0.746744    0.029857
C       -2.255932   -0.674134    0.058610
C       -3.436539   -1.371666    0.413428
C       -4.635038   -0.702171    0.669001
C       -4.711421    0.685116    0.602675
H       -3.597265    2.496176    0.246488
H       -3.412737   -2.453105    0.477329
H       -5.516768   -1.283744    0.927560
H       -5.641232    1.207981    0.803834
C       -0.982879   -2.716198   -0.164722
H       -0.007124   -3.053739   -0.517425
H       -1.115645   -3.079087    0.870254
H       -1.745838   -3.212011   -0.786704
C       -1.190407    2.818978   -0.447411
H       -0.176967    3.106219   -0.731182
H       -1.889348    3.091540   -1.246854
H       -1.472897    3.333319    0.478970
N       -1.071841   -1.276365   -0.282076
O       -1.167355    1.409976   -0.258583
Pd       0.535263   -0.054194   -0.343224
C        2.119068   -1.287026   -0.329238
C        2.974952   -0.052412   -0.445721
H        2.118455   -1.957358   -1.190718
H        2.202063   -1.832776    0.613574
H        2.274313    0.871375   -0.478164
H        3.473937    0.014377   -1.421021
C        3.962546    0.229587    0.705142
H        3.408758    0.100662    1.645895
C        4.494556    1.667954    0.651817
H        3.680434    2.400102    0.721175
H        5.187266    1.861425    1.478579
H        5.036104    1.854032   -0.284877
C        5.113118   -0.787927    0.676905
H        4.742217   -1.816859    0.736736
H        5.695904   -0.693785   -0.248743
H        5.796514   -0.625560    1.518182

41
Pd-L-t_087, G=-1070.501351 a.u.
C       -3.782685   -0.797646    0.285163
C       -2.477090   -0.320672    0.117121
C       -2.190351    1.085519    0.017228
C       -3.325024    1.953410    0.100974
C       -4.607113    1.453013    0.267690
C       -4.863288    0.075604    0.362957
H       -3.957170   -1.870823    0.356245
H       -3.182157    3.025968    0.033483
H       -5.437170    2.154663    0.326041
H       -5.874087   -0.297956    0.493443
C       -0.671838    2.930786   -0.245467
H        0.399818    3.109178   -0.379039
H       -1.189296    3.393812   -1.103975
H       -0.985296    3.483896    0.657417
C       -1.004858   -2.482177    1.502127
H       -0.161423   -3.177218    1.441669
H       -0.884200   -1.856460    2.390162
H       -1.935888   -3.053093    1.592588
N       -0.913178    1.505389   -0.144933
C       -1.314402   -2.598504   -1.370967
H       -0.472394   -3.294898   -1.435614
H       -2.239427   -3.165134   -1.215368
H       -1.389763   -2.046823   -2.311536
P       -1.041833   -1.401759    0.006805
Pd       0.639176    0.061773   -0.235625
C        2.294435   -1.155238   -0.331806
C        3.138220    0.090993   -0.509267
H        2.299263   -1.840504   -1.182014
H        2.478780   -1.693667    0.602241
H        2.464876    1.019492   -0.459954
H        3.552063    0.158413   -1.524115
C        4.240427    0.339625    0.543809
H        3.776794    0.214471    1.533392
C        4.794877    1.767641    0.450925
H        4.005499    2.515028    0.597788
H        5.565135    1.941955    1.211070
H        5.251167    1.949541   -0.530984
C        5.363427   -0.698657    0.403399
H        4.978798   -1.720806    0.487178
H        5.860146   -0.605878   -0.571446
H        6.125144   -0.558256    1.179216

35
Pd-L-t_088, G=-1086.243087 a.u.
C        4.623614    1.147002    0.131924
C        5.285413   -0.065902    0.381344
C        4.689699   -1.313552    0.414890
C        3.277189    1.411533   -0.026028
C        3.346061   -1.659114    0.204357
C        2.109597    0.573257    0.026687
C        2.190421   -0.901361   -0.019242
H        5.266362    2.023006    0.057099
H        6.361050   -0.018183    0.530822
H        5.350799   -2.158754    0.598132
H        3.064375    2.455248   -0.224387
H        3.154881   -2.729575    0.218886
S        0.742934   -1.805556   -0.327026
N        0.897605    1.128432    0.064575
C        0.773898    2.576665    0.203845
H        1.032079    3.104092   -0.727434
H       -0.256701    2.821748    0.450906
H        1.419203    2.962203    1.005136
Pd      -0.805183    0.015987   -0.262309
C       -2.363217    1.378690   -0.269842
C       -3.167411    0.149586   -0.488339
H       -2.294865    2.082226   -1.099763
H       -2.480444    1.866942    0.699765
H       -2.427421   -0.793858   -0.537003
H       -3.601214    0.093040   -1.494087
C       -4.188245   -0.252679    0.595599
H       -3.689212   -0.136340    1.567732
C       -4.627280   -1.715735    0.450144
H       -3.774117   -2.399983    0.529001
H       -5.346915   -1.986939    1.230686
H       -5.110264   -1.887929   -0.520640
C       -5.395658    0.696646    0.551952
H       -5.090698    1.740658    0.681703
H       -5.921875    0.616664   -0.408264
H       -6.111303    0.449979    1.344576

37
Pd-L-t_089, G=-1087.433771 a.u.
C       -2.397514   -0.613870   -0.339813
C       -2.175906    0.770931   -0.061383
C       -3.278170    1.631119   -0.345578
C       -4.480986    1.139451   -0.837394
C       -4.669757   -0.222914   -1.093975
C       -3.606954   -1.090016   -0.847227
H       -3.177822    2.697323   -0.182484
H       -5.287540    1.841812   -1.037299
H       -5.609052   -0.595320   -1.490420
H       -3.705905   -2.152786   -1.055750
N       -0.995964    1.209920    0.466915
C       -0.855472    2.632609    0.714795
H       -1.663537    3.004947    1.364377
H        0.086821    2.823848    1.228821
H       -0.868064    3.239957   -0.207617
S       -1.065844   -1.775180   -0.054437
C       -1.448547   -2.372102    1.645695
H       -2.393284   -2.920500    1.627879
H       -0.639988   -3.042481    1.950405
H       -1.512611   -1.526274    2.332002
Pd       0.630954   -0.016465    0.315211
C        2.196893    1.271465    0.530890
C        3.047159    0.049396    0.377154
H        2.195928    1.747322    1.512397
H        2.236139    1.994144   -0.286222
H        2.340308   -0.882157    0.257917
H        3.576455   -0.212846    1.302222
C        3.985370   -0.017670   -0.845323
H        3.399264    0.296652   -1.720360
C        4.492220   -1.444954   -1.091643
H        3.662657   -2.140615   -1.267553
H        5.149565   -1.481587   -1.967559
H        5.065773   -1.813902   -0.231199
C        5.154189    0.963305   -0.666840
H        4.799158    1.988197   -0.514011
H        5.767959    0.686961    0.200520
H        5.804031    0.957627   -1.549340

37
Pd-L-t_090, G=-1149.221986 a.u.
C        2.429469   -0.963209    0.023874
C        2.362588    0.430839    0.112115
C        3.571965    1.116736    0.304075
C        4.784279    0.439627    0.404174
C        4.817739   -0.952129    0.313378
C        3.633821   -1.658901    0.121686
H        3.570987    2.199051    0.376759
H        5.700016    1.002552    0.552827
H        5.757249   -1.489636    0.390314
H        3.636401   -2.741019    0.047596
N        1.100384    1.195591    0.009993
C        1.168571    2.118876   -1.170218
H        0.234240    2.677596   -1.237245
H        1.997266    2.827826   -1.066679
H        1.309921    1.531304   -2.078656
C        0.888185    1.988079    1.265387
H       -0.045177    2.545318    1.177831
H        0.829781    1.306290    2.115203
H        1.707312    2.697016    1.427205
Cl       0.975138   -1.948929   -0.222205
Pd      -0.680687   -0.050673   -0.263759
C       -2.221365    1.284031   -0.331103
C       -3.049027    0.069297   -0.505145
H       -2.103283    1.946173   -1.189348
H       -2.305837    1.808885    0.622076
H       -2.304285   -0.871246   -0.492880
H       -3.449878   -0.028319   -1.520481
C       -4.088315   -0.276809    0.583831
H       -3.601903   -0.130310    1.558289
C       -4.546860   -1.736785    0.478162
H       -3.710782   -2.436149    0.602755
H       -5.284753   -1.962984    1.253914
H       -5.016148   -1.936021   -0.493051
C       -5.274458    0.695699    0.474250
H       -4.958927    1.739458    0.581829
H       -5.781613    0.592011   -0.492728
H       -6.008565    0.483706    1.258108

37
Pd-L-t_091, G=-788.860938 a.u.
C        2.295896   -1.085395   -0.040841
C        2.379589    0.296534    0.110888
C        3.656972    0.836852    0.316988
C        4.780802    0.013657    0.365558
C        4.651691   -1.368539    0.208617
C        3.392706   -1.930296    0.002061
H        3.779277    1.907915    0.440637
H        5.758759    0.455293    0.526303
H        5.525859   -2.010178    0.246095
H        3.248853   -2.997914   -0.124716
N        1.179369    1.152935    0.055146
C        1.295487    2.125782   -1.078526
H        0.389950    2.733443   -1.117559
H        2.159273    2.785250   -0.937910
H        1.409773    1.577460   -2.014727
C        1.016119    1.895261    1.346256
H        0.111445    2.503061    1.292599
H        0.929562    1.180078    2.165513
H        1.873703    2.552449    1.528970
F        1.060773   -1.664972   -0.246955
Pd      -0.593435   -0.065098   -0.266441
C       -2.163308    1.205492   -0.308398
C       -2.967780   -0.024894   -0.525422
H       -2.059417    1.898297   -1.144578
H       -2.269654    1.702145    0.658161
H       -2.209369   -0.941244   -0.535374
H       -3.364102   -0.093129   -1.544943
C       -4.010823   -0.414616    0.545262
H       -3.531930   -0.295181    1.527229
C       -4.452257   -1.875333    0.388777
H       -3.608839   -2.569029    0.494099
H       -5.191413   -2.135497    1.152613
H       -4.914425   -2.047280   -0.591014
C       -5.206505    0.548308    0.460166
H       -4.903493    1.591623    0.603235
H       -5.707185    0.470419   -0.512593
H       -5.942700    0.303833    1.232489

39
Pd-L-t_092, G=-802.923692 a.u.
C       -4.199630    1.970782    0.075378
C       -2.990815    1.889893   -0.560284
C       -1.938023    0.902126   -0.478508
C       -4.788471    1.069709    1.005347
C       -2.100337   -0.415887    0.149267
C       -4.299275   -0.146742    1.403467
C       -3.119189   -0.819987    0.974374
H       -4.782155    2.863400   -0.140207
H       -2.708494    2.719207   -1.203934
H       -5.738428    1.379766    1.432311
H       -4.903294   -0.704864    2.113843
O       -0.832797    1.202922   -1.010452
N       -1.011573   -1.347881   -0.187590
C       -1.277860   -1.925031   -1.551143
H       -1.373222   -1.119690   -2.280090
H       -0.440597   -2.565828   -1.832619
H       -2.201879   -2.516595   -1.529704
H       -3.032614   -1.820485    1.383888
C       -0.803885   -2.456855    0.780124
H        0.098462   -2.993596    0.486871
H       -0.668903   -2.049872    1.783697
H       -1.639073   -3.168378    0.772830
Pd       0.788324   -0.132394   -0.439399
C        2.413904   -1.219187    0.124898
C        3.155203   -0.002049   -0.277267
H        2.519984   -2.105529   -0.502844
H        2.375641   -1.445528    1.192245
H        2.342137    0.796282   -0.663774
H        3.729185   -0.136073   -1.201190
C        3.940851    0.775794    0.799670
H        3.298693    0.840871    1.689185
C        4.278174    2.197908    0.333656
H        3.373858    2.778401    0.113124
H        4.835494    2.733675    1.108434
H        4.900262    2.181439   -0.569776
C        5.209567   -0.011514    1.166517
H        4.974414   -1.017862    1.530275
H        5.875405   -0.110845    0.300454
H        5.764298    0.510260    1.953091

37
Pd-L-t_093, G=-764.456758 a.u.
C       -4.482143    1.524126    0.182720
C       -3.196241    1.998658   -0.031945
C       -2.080237    1.120550   -0.073065
C       -2.355009   -0.258988    0.116833
C       -3.652310   -0.730115    0.332047
C       -4.727414    0.155571    0.367278
H       -5.311733    2.227427    0.207672
H       -3.002178    3.057742   -0.175626
H       -3.832220   -1.793636    0.473781
H       -5.734947   -0.212732    0.534982
O       -0.866647    1.573608   -0.276825
N       -1.198851   -1.190848    0.075135
C       -1.048529   -1.914043    1.367547
H       -1.929901   -2.537670    1.567490
H       -0.161499   -2.550717    1.326535
H       -0.939119   -1.184485    2.171092
C       -1.342884   -2.169613   -1.037342
H       -2.230394   -2.798519   -0.886937
H       -1.447475   -1.625167   -1.976777
H       -0.455505   -2.805796   -1.078796
Pd       0.526347    0.019853   -0.268154
C        2.137619   -1.247082   -0.307584
C        2.896772    0.016770   -0.535962
H        2.106507   -1.954044   -1.138936
H        2.310983   -1.740236    0.652307
H        2.121770    0.918581   -0.569862
H        3.315789    0.087819   -1.547199
C        3.920449    0.452131    0.532367
H        3.441968    0.317735    1.512710
C        4.304078    1.930177    0.381213
H        3.428064    2.583372    0.472308
H        5.024893    2.227268    1.151121
H        4.766273    2.119310   -0.596437
C        5.159472   -0.454160    0.468134
H        4.894476   -1.508774    0.600682
H        5.667562   -0.353971   -0.499848
H        5.878138   -0.183559    1.250037

41
Pd-L-t_094, G=-804.122529 a.u.
C       -3.426172    1.668389    0.119052
C       -2.261426    0.903456    0.023642
C       -2.322704   -0.497435    0.115082
C       -3.567160   -1.106433    0.301451
C       -4.732443   -0.347951    0.397353
C       -4.657265    1.039979    0.305683
H       -3.384850    2.748165    0.050006
H       -3.634209   -2.187141    0.372972
H       -5.687615   -0.841507    0.542145
H       -5.555414    1.644961    0.378548
C       -1.190471   -2.239434   -1.165820
H       -0.269078   -2.819615   -1.238053
H       -2.035948   -2.928200   -1.057770
H       -1.323384   -1.647903   -2.072803
C       -0.903990    2.903525   -0.279628
H        0.155206    3.108126   -0.427938
H       -1.475651    3.256896   -1.142446
H       -1.252039    3.387153    0.637509
N       -1.098749   -1.321790    0.013958
C       -0.907228   -2.121806    1.264994
H       -1.744863   -2.811299    1.418990
H        0.014112   -2.700115    1.179411
H       -0.837919   -1.445290    2.118034
O       -1.012553    1.471793   -0.161548
Pd       0.624869   -0.044039   -0.249419
C        2.209801   -1.299983   -0.350986
C        3.000635   -0.052386   -0.510445
H        2.123490   -1.955002   -1.218981
H        2.333490   -1.841800    0.588893
H        2.229549    0.857801   -0.474150
H        3.395116    0.071561   -1.525407
C        4.041929    0.298460    0.574195
H        3.568929    0.123162    1.550613
C        4.464833    1.770644    0.491705
H        3.612711    2.446988    0.635951
H        5.203732    2.002255    1.265037
H        4.920136    1.998970   -0.479856
C        5.251065   -0.641550    0.438483
H        4.961717   -1.694459    0.527687
H        5.748028   -0.507141   -0.530090
H        5.986013   -0.427453    1.221079

45
Pd-L-t_095, G=-1110.192833 a.u.
C       -2.272240   -0.950618   -0.046861
C       -2.425165    0.445478   -0.122827
C       -3.709552    0.992111   -0.282811
C       -4.829663    0.170130   -0.367034
C       -4.672591   -1.215241   -0.290976
C       -3.404038   -1.770351   -0.132062
H       -3.836917    2.069721   -0.342327
H       -5.816331    0.605318   -0.490775
H       -5.538363   -1.867225   -0.355228
H       -3.303763   -2.849506   -0.074927
N       -0.937507   -1.554969    0.121452
P       -0.948993    1.520117   -0.010064
C       -0.869232   -2.328393    1.394573
H       -1.574543   -3.168970    1.400385
H        0.142777   -2.723850    1.514856
H       -1.097848   -1.666835    2.232469
C       -0.613540   -2.441308   -1.033055
H        0.397646   -2.835814   -0.903366
H       -1.309558   -3.286276   -1.107754
H       -0.657216   -1.862104   -1.957507
C       -1.252965    2.689748    1.377448
H       -0.408255    3.380812    1.457491
H       -2.168876    3.267039    1.213027
H       -1.341176    2.135714    2.315578
C       -0.949425    2.579071   -1.514753
H       -1.873910    3.161501   -1.587408
H       -0.099954    3.267514   -1.470139
H       -0.846998    1.955106   -2.406348
Pd       0.715811    0.015275    0.224448
C        2.356739    1.220626    0.339767
C        3.183483   -0.028520    0.509261
H        2.315057    1.891443    1.198583
H        2.514517    1.763794   -0.594391
H        2.490624   -0.951515    0.439698
H        3.573803   -0.116650    1.530410
C        4.289003   -0.283335   -0.541811
H        3.834865   -0.142397   -1.533612
C        4.821692   -1.719144   -0.450790
H        4.027250   -2.458353   -0.615308
H        5.596690   -1.893869   -1.204058
H        5.266709   -1.914481    0.532819
C        5.420414    0.742626   -0.374555
H        5.055406    1.771635   -0.465321
H        5.900607    0.639972    0.606568
H        6.190381    0.591365   -1.138314

39
Pd-L-t_096, G=-1125.889687 a.u.
C       -4.632275    1.560956    0.179718
C       -3.293629    1.822710    0.018557
C       -2.128414    0.976330   -0.038790
C       -5.288940    0.315915    0.343931
C       -2.185370   -0.464544    0.078916
C       -4.694397   -0.920016    0.375638
C       -3.316350   -1.236370    0.255581
H       -5.277137    2.436199    0.180560
H       -3.045735    2.875480   -0.088516
H       -6.369528    0.349818    0.454758
H       -5.348918   -1.777046    0.509187
N       -0.905559   -1.226327    0.003058
C       -0.926816   -2.159299   -1.170144
H       -1.073012   -1.582208   -2.084889
H        0.031751   -2.675867   -1.219392
H       -1.723027   -2.908157   -1.081109
H       -3.134208   -2.304950    0.317383
C       -0.676987   -1.988126    1.273510
H        0.280124   -2.504325    1.199725
H       -0.646130   -1.288503    2.110597
H       -1.462208   -2.732869    1.450450
S       -0.668143    1.829817   -0.259643
Pd       0.889089    0.017338   -0.270608
C        2.483000   -1.321714   -0.317331
C        3.244158   -0.076400   -0.488049
H        2.398837   -1.987741   -1.176190
H        2.583379   -1.838140    0.638601
H        2.440257    0.854104   -0.495213
H        3.644883    0.052739   -1.499711
C        4.241921    0.349718    0.608799
H        3.757185    0.170278    1.578504
C        4.598340    1.838297    0.506629
H        3.713626    2.476599    0.620508
H        5.310653    2.116564    1.289597
H        5.062609    2.068919   -0.460237
C        5.496415   -0.535159    0.515543
H        5.253321   -1.598090    0.620760
H        6.005282   -0.397036   -0.446363
H        6.205172   -0.269905    1.306781

37
Pd-L-t_097, G=-1087.442370 a.u.
C       -2.308597    1.015399    0.001501
C       -2.365910   -0.385900    0.119858
C       -3.587984   -1.039485    0.323729
C       -4.776472   -0.321056    0.416583
C       -4.737213    1.072674    0.302474
C       -3.527639    1.722878    0.099110
H       -3.620304   -2.122007    0.411708
H       -5.716304   -0.841559    0.575236
H       -5.654197    1.652380    0.372429
H       -3.497628    2.804909    0.010038
N       -1.123312   -1.196893    0.025488
C       -1.210316   -2.128937   -1.135652
H       -0.285159   -2.704062   -1.205324
H       -2.055572   -2.820204   -1.022720
H       -1.345749   -1.544233   -2.046768
C       -0.918442   -1.969037    1.284661
H        0.006285   -2.543524    1.206920
H       -0.844232   -1.269335    2.118499
H       -1.753946   -2.657403    1.466043
S       -0.811602    1.910888   -0.259862
Pd       0.639913    0.015978   -0.271621
C        2.220059   -1.353663   -0.325986
C        2.988487   -0.103716   -0.509031
H        2.158734   -2.029090   -1.179889
H        2.352374   -1.870590    0.626359
H        2.218085    0.836685   -0.528009
H        3.408742    0.003537   -1.516173
C        3.999526    0.303885    0.581719
H        3.511971    0.137462    1.552349
C        4.381942    1.786465    0.481090
H        3.504615    2.434932    0.588932
H        5.097723    2.057851    1.264940
H        4.850161    2.007990   -0.486862
C        5.241097   -0.598070    0.499180
H        4.976659   -1.656485    0.597799
H        5.756416   -0.467840   -0.461347
H        5.952903   -0.348971    1.294386

41
Pd-L-t_098, G=-1127.111954 a.u.
C        2.350350    0.761564   -0.291402
C        2.296448   -0.631130   -0.128269
C        3.488753   -1.363489   -0.210570
C        4.705889   -0.729247   -0.448394
C        4.752533    0.654708   -0.621391
C        3.575119    1.392705   -0.552243
H        3.477032   -2.441500   -0.089401
H        5.614263   -1.320613   -0.506669
H        5.695217    1.154395   -0.820302
H        3.596240    2.467085   -0.708760
N        1.023118   -1.349816    0.114027
C        1.090112   -2.078361    1.420551
H        0.143751   -2.593999    1.587346
H        1.899963   -2.816520    1.420248
H        1.260808   -1.360719    2.224604
C        0.776805   -2.324786   -0.997144
H       -0.164863   -2.842517   -0.811299
H        0.716425   -1.783904   -1.942873
H        1.581887   -3.065629   -1.057183
S        0.876330    1.789731   -0.233409
C        1.105455    2.680046    1.362375
H        2.002274    3.299649    1.301482
H        0.230200    3.322345    1.486802
H        1.179202    1.979783    2.195486
Pd      -0.710812   -0.019098    0.193135
C       -2.287549   -1.316235    0.508345
C       -3.073821   -0.068906    0.472799
H       -2.179563   -1.821035    1.468292
H       -2.396551   -1.994436   -0.339243
H       -2.295061    0.848155    0.298267
H       -3.463592    0.221051    1.455230
C       -4.105192    0.128543   -0.658612
H       -3.631833   -0.201856   -1.593668
C       -4.507760    1.601299   -0.806626
H       -3.646319    2.235668   -1.049959
H       -5.241766    1.719356   -1.609696
H       -4.962990    1.982532    0.115885
C       -5.327958   -0.763206   -0.385393
H       -5.052667   -1.820989   -0.312026
H       -5.824443   -0.475988    0.549624
H       -6.058473   -0.659820   -1.194209

31
Pd-L-t_099, G=-1128.611028 a.u.
C       -4.421743    1.824998   -0.003517
C       -5.295694    0.724647    0.216237
C       -4.957049   -0.597752    0.352708
C       -3.058908    1.851970   -0.132839
C       -3.663239   -1.183138    0.307885
C       -2.062465    0.800376   -0.092470
C       -2.441859   -0.592444    0.119957
H       -4.911226    2.792847   -0.080846
H       -6.352892    0.967005    0.282780
H       -5.768307   -1.301356    0.516545
H       -2.595631    2.821228   -0.298493
H       -3.647758   -2.261652    0.443502
O       -0.862514    1.146590   -0.248665
Cl      -1.071038   -1.738661    0.139095
Pd       0.849578   -0.200597   -0.248185
C        2.561899   -1.316341   -0.278937
C        3.208641   -0.015273   -0.504419
H        2.501002   -2.018458   -1.111252
H        2.692854   -1.787262    0.697054
H        2.312300    0.808110   -0.525377
H        3.581729    0.110621   -1.527008
C        4.173879    0.538226    0.565224
H        3.717315    0.350700    1.546727
C        4.389836    2.047999    0.402229
H        3.451471    2.606566    0.505574
H        5.081929    2.418841    1.164429
H        4.820582    2.283360   -0.578733
C        5.501598   -0.234195    0.483136
H        5.358090   -1.309823    0.633998
H        5.983713   -0.088447   -0.491171
H        6.192629    0.125287    1.252326

31
Pd-L-t_100, G=-768.246307 a.u.
C       -4.551857    1.521751    0.042509
C       -5.308475    0.337778    0.265538
C       -4.845609   -0.949821    0.386466
C       -3.198969    1.695460   -0.107795
C       -3.502291   -1.403294    0.317441
C       -2.118277    0.740858   -0.088196
C       -2.369495   -0.673951    0.116836
H       -5.140624    2.433939   -0.018594
H       -6.382813    0.476886    0.349298
H       -5.585105   -1.727091    0.555748
H       -2.840005    2.708285   -0.271597
H       -3.339967   -2.471639    0.438785
O       -0.937442    1.154345   -0.253354
F       -1.209305   -1.417485    0.101813
Pd       0.776273   -0.190002   -0.254322
C        2.418828   -1.412863   -0.263307
C        3.134194   -0.160020   -0.492508
H        2.301189   -2.112109   -1.092375
H        2.498056   -1.880122    0.720229
H        2.253544    0.715035   -0.527665
H        3.508201   -0.046158   -1.515953
C        4.104127    0.375439    0.579553
H        3.637888    0.204377    1.559228
C        4.363706    1.877696    0.410325
H        3.441601    2.463509    0.508301
H        5.063365    2.231050    1.173737
H        4.804822    2.096276   -0.569836
C        5.409705   -0.436167    0.505025
H        5.234427   -1.506121    0.661944
H        5.899385   -0.309615   -0.468071
H        6.107246   -0.091014    1.274841

35
Pd-L-t_101, G=-783.509077 a.u.
C        4.410421   -1.807389    0.064011
C        5.213350   -0.656387    0.258478
C        4.784273    0.645174    0.347114
C        3.049591   -1.908909   -0.080381
C        3.465518    1.162690    0.269759
C        2.008093   -0.916132   -0.083925
C        2.264589    0.519018    0.086583
H        4.950692   -2.750221    0.022547
H        6.282629   -0.826881    0.346356
H        5.551885    1.399349    0.498292
H        2.640024   -2.905707   -0.221154
H        3.420407    2.240597    0.374074
O        1.086214    1.239270    0.043615
O        0.822634   -1.326399   -0.243421
C        1.101253    2.677992    0.187212
H        1.506716    2.954640    1.164258
H        1.681709    3.130992   -0.621135
H        0.061222    2.987988    0.115938
Pd      -0.802979    0.076892   -0.269522
C       -2.441881    1.303588   -0.312783
C       -3.151144    0.035164   -0.504480
H       -2.356649    1.981255   -1.163443
H       -2.549759    1.801728    0.652769
H       -2.281400   -0.841659   -0.519751
H       -3.533668   -0.104714   -1.521468
C       -4.122052   -0.464719    0.583904
H       -3.652713   -0.267344    1.557311
C       -4.386349   -1.970717    0.460320
H       -3.465158   -2.555583    0.571642
H       -5.083960   -2.300393    1.236260
H       -4.831595   -2.216834   -0.511496
C       -5.426259    0.346293    0.491351
H       -5.248378    1.420379    0.613593
H       -5.920353    0.190839   -0.475415
H       -6.121810    0.027578    1.274317

33
Pd-L-t_102, G=-1010.977954 a.u.
C        4.588337   -1.658873    0.163262
C        3.309161   -2.097897    0.005858
C        2.217396   -1.152099   -0.035214
C        2.559778    0.299025    0.102181
C        3.932135    0.693233    0.265460
C        4.909314   -0.255218    0.294388
H        5.402424   -2.377516    0.192619
H        3.061590   -3.149222   -0.093331
H        4.182539    1.744739    0.364072
H        5.947896    0.034721    0.417036
O        1.028570   -1.536816   -0.180923
C        1.625606    3.083148    0.206004
H        2.262791    3.398331   -0.627935
H        0.707584    3.675184    0.194136
H        2.153041    3.261637    1.149486
P        1.192970    1.309369    0.040935
Pd      -0.608419   -0.021083   -0.244965
C       -2.261535    1.167600   -0.330865
C       -3.047419   -0.090941   -0.523389
H       -2.188491    1.849445   -1.178628
H       -2.390918    1.684018    0.622152
H       -2.313222   -0.995951   -0.495256
H       -3.441121   -0.171072   -1.543546
C       -4.115789   -0.429522    0.544617
H       -3.645329   -0.297632    1.529500
C       -4.582635   -1.884997    0.416554
H       -3.753230   -2.591355    0.544665
H       -5.334080   -2.114704    1.178446
H       -5.038415   -2.069907   -0.563922
C       -5.292655    0.551701    0.427041
H       -4.973050    1.592800    0.549121
H       -5.784672    0.460597   -0.549111
H       -6.041324    0.338744    1.196860

39
Pd-L-t_103, G=-1089.579138 a.u.
C        4.338129   -2.187754    0.062468
C        2.978500   -2.225489   -0.067413
C        1.987062   -1.162662   -0.071857
C        5.204640   -1.068865    0.236111
C        2.316501    0.256978    0.077945
C        4.858872    0.254502    0.314332
C        3.556050    0.827815    0.241235
H        4.836401   -3.153771    0.028542
H        2.517356   -3.202006   -0.191730
H        6.263377   -1.302337    0.314981
H        5.668933    0.966347    0.448931
O        0.787766   -1.533182   -0.215766
C        1.162503    2.598872   -1.302276
H        1.235620    2.083763   -2.263778
H        0.326382    3.303536   -1.350068
H        2.084878    3.159906   -1.118763
H        3.567015    1.913163    0.333078
C        0.889671    2.353167    1.591474
H        0.049716    3.054853    1.599248
H        0.788788    1.683852    2.449943
H        1.822240    2.920385    1.679837
P        0.826451    1.376284    0.032366
Pd      -0.864553   -0.098747   -0.254602
C       -2.548571    1.034793   -0.318490
C       -3.314112   -0.245399   -0.522064
H       -2.534903    1.732626   -1.156674
H       -2.717582    1.541146    0.634240
H       -2.572964   -1.133488   -0.504522
H       -3.718157   -0.315494   -1.539118
C       -4.380482   -0.600432    0.540456
H       -3.912262   -0.472629    1.527330
C       -4.834164   -2.059548    0.403437
H       -3.996391   -2.757711    0.522545
H       -5.581780   -2.305019    1.164666
H       -5.289499   -2.241343   -0.578052
C       -5.569391    0.366989    0.435376
H       -5.260197    1.410833    0.559943
H       -6.064084    0.275586   -0.539651
H       -6.313567    0.143552    1.206977

29
Pd-L-t_104, G=-1027.923193 a.u.
C       -2.343973    0.907826   -0.046349
C       -2.545150   -0.588916    0.135804
C       -3.872219   -1.084487    0.322558
C       -4.923537   -0.212784    0.333846
C       -4.745140    1.219620    0.161065
C       -3.518096    1.765855   -0.021121
H       -4.024008   -2.151016    0.452990
H       -5.931396   -0.591315    0.475849
H       -5.627133    1.852651    0.180984
H       -3.357790    2.830501   -0.152601
O       -1.204083    1.368703   -0.210440
S       -1.216922   -1.601086    0.112994
Pd       0.522689   -0.071104   -0.239419
C        2.162924   -1.267137   -0.290338
C        2.937060   -0.015199   -0.521441
H        2.069870   -1.971414   -1.117929
H        2.280833   -1.754133    0.679685
H        2.175782    0.881941   -0.527943
H        3.328440    0.044736   -1.543740
C        3.988727    0.385500    0.539868
H        3.516335    0.274490    1.526132
C        4.423340    1.846049    0.365511
H        3.577919    2.537600    0.467828
H        5.166117    2.117009    1.122189
H        4.879176    2.009139   -0.618768
C        5.187282   -0.573476    0.458174
H        4.889443   -1.616373    0.614409
H        5.681236   -0.504347   -0.518727
H        5.927584   -0.318022    1.223065

31
Pd-L-t_105, G=-1066.861834 a.u.
C       -4.515578    1.679719    0.071508
C       -5.305585    0.535233    0.277583
C       -4.852897   -0.769243    0.375741
C       -3.148818    1.789247   -0.078817
C       -3.542072   -1.266713    0.298125
C       -2.097354    0.812991   -0.077837
C       -2.312421   -0.634063    0.103772
H       -5.059431    2.621506    0.022647
H       -6.377223    0.693799    0.368432
H       -5.615425   -1.528898    0.536669
H       -2.754773    2.791503   -0.229286
H       -3.466718   -2.346857    0.409690
O       -0.919216    1.261258   -0.247058
S       -0.906171   -1.674747    0.075740
Pd       0.741702   -0.100555   -0.263392
C        2.420708   -1.229529   -0.302379
C        3.186603    0.050308   -0.514476
H        2.417058   -1.935127   -1.134428
H        2.590074   -1.728902    0.654215
H        2.432268    0.927320   -0.545359
H        3.630623    0.103715   -1.516909
C        4.213233    0.439341    0.570110
H        3.716705    0.320177    1.543763
C        4.651524    1.903164    0.429027
H        3.797642    2.587010    0.507771
H        5.370709    2.174767    1.210139
H        5.134324    2.078072   -0.541387
C        5.421656   -0.507934    0.524514
H        5.118884   -1.553473    0.647491
H        5.949620   -0.421608   -0.434280
H        6.135812   -0.266701    1.320268

35
Pd-L-t_106, G=-1106.506153 a.u.
C       -4.317917    1.990357   -0.187648
C       -5.108540    1.051098    0.536382
C       -4.726936   -0.178109    1.007110
C       -2.999710    1.930782   -0.544872
C       -3.459027   -0.813140    0.878357
C       -1.984634    0.919974   -0.303851
C       -2.292056   -0.378093    0.298021
H       -4.840579    2.894877   -0.489593
H       -6.135940    1.349866    0.727635
H       -5.477623   -0.757284    1.537722
H       -2.592258    2.779746   -1.088046
H       -3.415636   -1.807439    1.319136
O       -0.811744    1.211186   -0.660523
S       -0.917557   -1.574675    0.355988
C       -1.273144   -2.578280   -1.151462
H       -1.303714   -1.948418   -2.041059
H       -0.463072   -3.306390   -1.233795
H       -2.221730   -3.100139   -1.008425
Pd       0.853224   -0.146062   -0.267652
C        2.549527   -1.218365    0.071322
C        3.253177    0.010784   -0.383833
H        2.586866   -2.091812   -0.581043
H        2.626139   -1.470015    1.130438
H        2.427959    0.812612   -0.666847
H        3.736665   -0.120400   -1.358964
C        4.160631    0.743989    0.628923
H        3.608175    0.805344    1.577162
C        4.485522    2.167638    0.159115
H        3.578226    2.772195    0.037673
H        5.127384    2.675034    0.886166
H        5.017222    2.156340   -0.800420
C        5.439168   -0.077763    0.858759
H        5.216420   -1.086226    1.224669
H        6.017259   -0.173662   -0.068631
H        6.078457    0.414727    1.598666

29
Pd-L-t_107, G=-1090.158562 a.u.
C       -2.598307    0.613865    0.066869
C       -2.256674   -0.756822    0.074194
C       -3.353327   -1.644349    0.233409
C       -4.655348   -1.183508    0.369952
C       -4.943157    0.187754    0.356328
C       -3.896930    1.094500    0.202415
H       -3.126646   -2.706356    0.243469
H       -5.461571   -1.903159    0.489157
H       -5.962031    0.546478    0.463261
H       -4.080565    2.164517    0.186806
O       -1.041353   -1.250943   -0.051576
Cl      -1.275149    1.806242   -0.130303
Pd       0.540752    0.002212   -0.275484
C        2.001682   -1.373081   -0.389919
C        2.914918   -0.199459   -0.519760
H        1.852737   -2.000926   -1.268221
H        2.052604   -1.942284    0.539503
H        2.250963    0.776612   -0.502513
H        3.360156   -0.120782   -1.519075
C        3.958750    0.022778    0.593323
H        3.441223   -0.107107    1.553921
C        4.540559    1.441656    0.544339
H        3.758716    2.201344    0.665363
H        5.275129    1.589405    1.343473
H        5.047766    1.627995   -0.411132
C        5.065577   -1.038011    0.489865
H        4.658621   -2.053203    0.551747
H        5.606393   -0.948975   -0.461176
H        5.793820   -0.915789    1.299342

29
Pd-L-t_108, G=-729.791457 a.u.
C       -2.499662    0.748384    0.001083
C       -2.324365   -0.642659    0.105551
C       -3.512148   -1.380452    0.312349
C       -4.749998   -0.747163    0.401518
C       -4.865652    0.642786    0.290073
C       -3.711793    1.404875    0.085110
H       -3.422909   -2.459283    0.398876
H       -5.640443   -1.350122    0.560935
H       -5.833255    1.129417    0.360495
H       -3.742584    2.486217   -0.008788
O       -1.146681   -1.247158    0.020586
F       -1.344869    1.510477   -0.204588
Pd       0.427154   -0.009460   -0.272541
C        1.939246   -1.309674   -0.328387
C        2.817482   -0.111161   -0.523143
H        1.820037   -1.989740   -1.172255
H        2.023948   -1.832507    0.626043
H        2.128174    0.835335   -0.548689
H        3.258636   -0.075185   -1.526799
C        3.862522    0.188729    0.570528
H        3.353928    0.095272    1.540207
C        4.410315    1.616626    0.446711
H        3.611350    2.362991    0.534474
H        5.145580    1.821703    1.232458
H        4.907613    1.766490   -0.520300
C        4.993482   -0.849705    0.512637
H        4.611701   -1.870122    0.627422
H        5.526931   -0.795154   -0.445140
H        5.722914   -0.670711    1.310365

33
Pd-L-t_109, G=-745.034232 a.u.
C        3.248848   -1.872972   -0.030715
C        2.136951   -1.002565   -0.068945
C        2.425780    0.375232    0.122199
C        3.707571    0.863630    0.333349
C        4.783350   -0.033349    0.363206
C        4.541313   -1.395939    0.180617
H        3.055999   -2.932247   -0.174260
H        3.887319    1.924336    0.475090
H        5.789967    0.338841    0.527391
H        5.370397   -2.099313    0.202293
O        0.911892   -1.442436   -0.269707
O        1.279298    1.206281    0.079700
C        1.444648    2.615224    0.219124
H        0.449820    3.052069    0.141256
H        1.880764    2.852787    1.196041
H        2.087719    3.004194   -0.578506
Pd      -0.510122    0.078517   -0.270087
C       -2.131778    1.346294   -0.312792
C       -2.848615    0.073521   -0.522399
H       -2.076252    2.037191   -1.155088
H       -2.276741    1.840773    0.649864
H       -2.015739   -0.819309   -0.562373
H       -3.258833   -0.038307   -1.532748
C       -3.830677   -0.413069    0.560759
H       -3.352990   -0.236215    1.534140
C       -4.126064   -1.913101    0.430946
H       -3.212782   -2.511925    0.527138
H       -4.824256   -2.239622    1.209325
H       -4.581444   -2.143000   -0.541021
C       -5.121626    0.418485    0.491935
H       -4.919249    1.488251    0.613183
H       -5.627688    0.277952   -0.471894
H       -5.818150    0.112665    1.280540

37
Pd-L-t_110, G=-1051.115311 a.u.
C        4.523198   -1.787417    0.179887
C        3.212616   -2.197529    0.005046
C        2.144376   -1.255332   -0.039570
C        2.504060    0.122275    0.105253
C        3.842348    0.517097    0.281817
C        4.858871   -0.427079    0.320776
H        5.312270   -2.536129    0.208931
H        2.960646   -3.248524   -0.103021
H        4.086023    1.573486    0.389385
H        5.892252   -0.122952    0.457242
O        0.911405   -1.655786   -0.205189
C        1.113832    2.292433    1.570473
H        2.063223    2.829706    1.675400
H        0.293744    3.016699    1.537569
H        0.976009    1.641659    2.437723
C        1.418633    2.497724   -1.297220
H        2.360306    3.030734   -1.123455
H        1.476554    1.977368   -2.256663
H        0.598495    3.221618   -1.336171
P        1.110917    1.263709    0.039142
Pd      -0.594852   -0.165598   -0.246819
C       -2.249360    1.028368   -0.312437
C       -3.110039   -0.203762   -0.528920
H       -2.244227    1.740603   -1.140430
H       -2.427467    1.541003    0.637430
H       -2.451694   -1.136491   -0.503918
H       -3.521996   -0.231079   -1.546331
C       -4.220956   -0.461172    0.513224
H       -3.759059   -0.373550    1.507720
C       -4.798788   -1.876284    0.376021
H       -4.022358   -2.640625    0.501725
H       -5.574058   -2.059762    1.128853
H       -5.255354   -2.020604   -0.611925
C       -5.325206    0.600206    0.399602
H       -4.924985    1.613239    0.516478
H       -5.818756    0.545375   -0.579676
H       -6.092859    0.449234    1.167472

31
Pd-L-t_111, G=-1066.849842 a.u.
C       -4.799242    0.960617    0.255730
C       -5.275297   -0.339820    0.365110
C       -4.504271   -1.508067    0.337467
C       -3.487583    1.419911    0.096758
C       -3.134897   -1.655405    0.200316
C       -2.255305    0.753061   -0.002629
C       -2.079472   -0.707603    0.045531
H       -5.550624    1.746943    0.298809
H       -6.348713   -0.464366    0.483593
H       -5.056617   -2.440705    0.438133
H       -3.395586    2.502117    0.037507
H       -2.755383   -2.674364    0.207038
O       -0.907353   -1.221340   -0.055054
S       -0.842379    1.739767   -0.197241
Pd       0.776371   -0.051072   -0.285686
C        2.272456   -1.469418   -0.371030
C        3.112807   -0.264174   -0.496690
H        2.145453   -2.100579   -1.249664
H        2.324406   -2.023240    0.566922
H        2.381767    0.714193   -0.498106
H        3.555571   -0.142748   -1.492329
C        4.117853    0.053247    0.627736
H        3.600625   -0.118284    1.581668
C        4.580977    1.515388    0.583754
H        3.737331    2.206898    0.694330
H        5.291881    1.722954    1.391115
H        5.082335    1.742123   -0.366221
C        5.310862   -0.911728    0.540180
H        4.987656   -1.956513    0.600784
H        5.852414   -0.780781   -0.405694
H        6.017993   -0.725931    1.356527

33
Pd-L-t_112, G=-1068.043740 a.u.
C       -2.482258    0.216830   -0.340534
C       -2.119714   -1.049727    0.202623
C       -3.179040   -1.995490    0.313001
C       -4.465702   -1.694203   -0.104099
C       -4.785482   -0.441443   -0.656540
C       -3.780311    0.510682   -0.777764
H       -2.935633   -2.968086    0.730928
H       -5.242974   -2.449232   -0.007344
H       -5.794757   -0.222266   -0.991025
H       -3.993549    1.485214   -1.212344
O       -0.906979   -1.354974    0.578218
S       -1.192250    1.457920   -0.481976
C       -1.518166    2.524808    0.986772
H       -0.713230    3.261496    1.049053
H       -2.473732    3.032753    0.834845
H       -1.551741    1.919627    1.893379
Pd       0.573808    0.100865    0.222483
C        2.241005    1.254734   -0.034265
C        2.991880    0.053133    0.453575
H        2.247715    2.130451    0.617539
H        2.390404    1.519125   -1.083182
H        2.217371   -0.787584    0.710650
H        3.451380    0.216285    1.436614
C        3.979002   -0.615756   -0.526009
H        3.463833   -0.707058   -1.492758
C        4.373392   -2.021851   -0.055101
H        3.497088   -2.674482    0.037936
H        5.066219   -2.490788   -0.762689
H        4.872117   -1.984848    0.922211
C        5.216336    0.274368   -0.717863
H        4.943644    1.272538   -1.077594
H        5.761750    0.394629    0.227304
H        5.905135   -0.170980   -1.444656

33
Pd-L-t_113, G=-1129.801602 a.u.
C        4.593112    0.512837    1.083531
C        3.454830    1.217593    0.684907
C        2.380039    0.537144    0.110415
C        2.466633   -0.852149   -0.042576
C        3.595140   -1.559088    0.355159
C        4.668442   -0.868713    0.920296
H        5.420126    1.056967    1.527979
H        3.413759    2.290258    0.829906
H        3.630440   -2.634961    0.221109
H        5.552522   -1.414642    1.231905
O        1.222831    1.183184   -0.318089
C        1.275238    2.620565   -0.484621
H        0.371883    2.891684   -1.027645
H        1.293935    3.116309    0.489698
H        2.156388    2.886758   -1.073007
Cl       1.122156   -1.758445   -0.764334
Pd      -0.675510    0.050365   -0.436900
C       -2.195114    1.386077   -0.149007
C       -3.040238    0.197573   -0.320248
H       -2.162834    2.120830   -0.954514
H       -2.099637    1.806498    0.853568
H       -2.273652   -0.732948   -0.529079
H       -3.578763    0.184001   -1.274519
C       -3.888421   -0.301805    0.868058
H       -3.262847   -0.235268    1.768573
C       -4.324888   -1.759660    0.675737
H       -3.464573   -2.436298    0.602038
H       -4.932399   -2.089612    1.523712
H       -4.930763   -1.876813   -0.230987
C       -5.098578    0.633506    1.036239
H       -4.792534    1.671165    1.209713
H       -5.742300    0.611554    0.148647
H       -5.701741    0.312559    1.891353

33
Pd-L-t_114, G=-769.437838 a.u.
C        4.856596    0.176465    0.371796
C        3.722733    0.994221    0.315919
C        2.469549    0.417888    0.109555
C        2.395486   -0.968204   -0.034541
C        3.501946   -1.791754    0.017557
C        4.753899   -1.205670    0.224630
H        5.826149    0.636184    0.532693
H        3.830488    2.065399    0.433494
H        3.376513   -2.862585   -0.102329
H        5.638643   -1.831441    0.269356
O        1.276808    1.135811    0.036943
F        1.151844   -1.538097   -0.239333
C        1.350243    2.574229    0.168192
H        0.329006    2.937579    0.075249
H        1.753688    2.837454    1.149457
H        1.969516    2.988469   -0.631686
Pd      -0.586991    0.001119   -0.276081
C       -2.152440    1.288316   -0.316153
C       -2.947350    0.063893   -0.510479
H       -2.019265    1.961583   -1.164422
H       -2.218859    1.788499    0.652253
H       -2.148679   -0.851010   -0.523300
H       -3.341352   -0.036039   -1.528013
C       -3.956952   -0.355250    0.579107
H       -3.471493   -0.201803    1.552572
C       -4.343942   -1.833629    0.447319
H       -3.474591   -2.493755    0.556565
H       -5.065941   -2.107945    1.222204
H       -4.808303   -2.037845   -0.525075
C       -5.188264    0.562940    0.489782
H       -4.922589    1.618206    0.618315
H       -5.694169    0.453896   -0.477071
H       -5.907235    0.299397    1.271828

41
Pd-L-t_115, G=-1090.760142 a.u.
C        3.462578   -1.717194   -0.281809
C        2.317005   -0.934784   -0.120789
C        2.405474    0.469702   -0.080461
C        3.671017    1.061969   -0.205606
C        4.820405    0.291711   -0.366545
C        4.707701   -1.096884   -0.403701
H        3.409123   -2.797551   -0.314844
H        3.758555    2.144723   -0.176430
H        5.790038    0.769286   -0.461543
H        5.591971   -1.714282   -0.528551
C        0.882110    2.660138   -1.281682
H        0.028719    3.337752   -1.177804
H        1.801391    3.253635   -1.314344
H        0.778356    2.111082   -2.221572
C        0.958649   -2.954543   -0.024777
H       -0.095830   -3.191317    0.092747
H        1.321024   -3.334469   -0.983970
H        1.531438   -3.384682    0.801409
C        1.205465    2.539872    1.604411
H        2.113548    3.138653    1.480939
H        0.354969    3.213508    1.749674
H        1.309074    1.913953    2.494998
O        1.049106   -1.513208    0.005319
P        0.890531    1.476188    0.131788
Pd      -0.766664   -0.227721    0.254969
C       -2.387191   -1.590832    0.395661
C       -3.119169   -0.349625    0.504731
H       -2.231344   -2.190713    1.291437
H       -2.448407   -2.146419   -0.540382
H       -2.228536    0.608212    0.452362
H       -3.475209   -0.121444    1.514754
C       -4.093932    0.079590   -0.605231
H       -3.631751   -0.178417   -1.567574
C       -4.374230    1.587594   -0.578799
H       -3.460801    2.173535   -0.738502
H       -5.082867    1.857622   -1.367586
H       -4.813126    1.892934    0.379063
C       -5.392859   -0.733087   -0.450240
H       -5.206395   -1.810684   -0.507079
H       -5.879734   -0.521419    0.509429
H       -6.096629   -0.467264   -1.245544

35
Pd-L-t_116, G=-1106.478009 a.u.
C        4.677703   -1.428025    0.227211
C        5.286271   -0.210845    0.595636
C        4.664331    1.013285    0.698294
C        3.355479   -1.691597   -0.065655
C        3.316300    1.348777    0.443108
C        2.187822   -0.868252   -0.111938
C        2.235953    0.571577    0.060468
H        5.337235   -2.291157    0.182813
H        6.349174   -0.245204    0.817723
H        5.286053    1.850723    1.003271
H        3.139101   -2.731265   -0.296757
H        3.110612    2.402887    0.582606
O        1.029920    1.200803   -0.174223
C        0.963693    2.647659   -0.254842
H        1.097521    3.091095    0.735514
H        1.714544    3.017258   -0.957527
H       -0.032740    2.869113   -0.628304
S        0.728836   -1.714126   -0.409280
Pd      -0.901380    0.056276   -0.337386
C       -2.498688    1.410406   -0.272182
C       -3.258381    0.177738   -0.402835
H       -2.427719    2.070390   -1.136992
H       -2.496956    1.912526    0.695987
H       -2.405847   -0.760179   -0.480952
H       -3.706219    0.032843   -1.391912
C       -4.155820   -0.301087    0.753712
H       -3.614020   -0.110410    1.689900
C       -4.463252   -1.800998    0.657594
H       -3.550725   -2.407101    0.708802
H       -5.112958   -2.110137    1.482025
H       -4.980669   -2.040596   -0.279529
C       -5.445905    0.538603    0.750633
H       -5.235383    1.608400    0.855789
H       -6.010885    0.392134   -0.177942
H       -6.090394    0.236146    1.582281

33
Pd-L-t_117, G=-1068.023985 a.u.
C        4.818922    0.461352    0.416687
C        3.624737    1.180606    0.320078
C        2.423887    0.501926    0.115744
C        2.366999   -0.901411    0.001748
C        3.588458   -1.591787    0.103956
C        4.796061   -0.928229    0.307656
H        5.752164    0.993425    0.575810
H        3.650369    2.260435    0.406264
H        3.568765   -2.674380    0.018692
H        5.717779   -1.499123    0.380941
O        1.201120    1.192909    0.013340
C        1.221957    2.620848    0.101975
H        0.190518    2.947486   -0.012232
H        1.607481    2.937551    1.077122
H        1.838164    3.043604   -0.698822
S        0.867893   -1.806534   -0.258065
Pd      -0.626686    0.057367   -0.283643
C       -2.209854    1.443118   -0.339772
C       -2.952534    0.195057   -0.497879
H       -2.114564    2.096749   -1.206351
H       -2.297624    1.963438    0.614763
H       -2.126950   -0.757819   -0.525629
H       -3.366180    0.046387   -1.501575
C       -3.921155   -0.251488    0.612926
H       -3.428176   -0.048386    1.573182
C       -4.234398   -1.751505    0.535566
H       -3.327044   -2.356766    0.643593
H       -4.928545   -2.042785    1.331264
H       -4.702377   -2.008149   -0.423675
C       -5.205135    0.591040    0.533900
H       -4.990271    1.661657    0.620479
H       -5.724373    0.426848   -0.419082
H       -5.894512    0.315057    1.339628

37
Pd-L-t_118, G=-1107.693784 a.u.
C       -4.496184    0.946166   -1.076471
C       -3.364005    1.531661   -0.502343
C       -2.290968    0.726689   -0.120728
C       -2.349304   -0.665303   -0.315337
C       -3.484905   -1.230782   -0.903575
C       -4.563483   -0.430260   -1.279285
H       -5.323632    1.583594   -1.372161
H       -3.333916    2.605840   -0.369272
H       -3.513296   -2.303493   -1.069584
H       -5.440258   -0.878808   -1.734294
O       -1.136299    1.253277    0.459039
C       -1.134354    2.650644    0.827563
H       -0.209368    2.812885    1.376981
H       -1.158160    3.281098   -0.065762
H       -1.990969    2.862413    1.472472
S       -0.983433   -1.744519    0.131079
C       -1.418407   -2.213362    1.859333
H       -0.615020   -2.860182    2.220400
H       -1.505124   -1.330821    2.494672
H       -2.357418   -2.770200    1.845771
Pd       0.716332    0.039107    0.355786
C        2.290215    1.383340    0.471169
C        3.079246    0.162222    0.332710
H        2.256605    1.873159    1.444578
H        2.233739    2.057723   -0.384354
H        2.258896   -0.779601    0.282018
H        3.589915   -0.138699    1.254214
C        3.926141   -0.059226   -0.935830
H        3.328311    0.279936   -1.792655
C        4.278727   -1.538883   -1.134511
H        3.381415   -2.158903   -1.251363
H        4.888543   -1.667694   -2.033790
H        4.854995   -1.927116   -0.285681
C        5.190298    0.813249   -0.840189
H        4.945173    1.875578   -0.733686
H        5.810159    0.518933    0.015386
H        5.795350    0.694578   -1.744670

37
Pd-L-t_119, G=-1435.881840 a.u.
C        4.932290    0.228086    0.367222
C        3.742908    0.947240    0.277009
C        2.505988    0.297851    0.109027
C        2.524964   -1.100997    0.036455
C        3.700477   -1.841159    0.123982
C        4.909648   -1.165586    0.290664
H        5.872660    0.754060    0.496737
H        3.776676    2.031469    0.338109
H        3.671676   -2.923613    0.063100
H        5.831586   -1.734323    0.360036
P        0.958964    1.280794   -0.007621
C        1.223352    2.454763   -1.399106
H        0.356807    3.118202   -1.479231
H        2.120455    3.061533   -1.239399
H        1.327118    1.899182   -2.334869
C        0.923652    2.330696    1.502517
H        0.051371    2.990105    1.460329
H        0.841685    1.697227    2.389671
H        1.827095    2.943975    1.580263
Cl       1.022555   -2.040989   -0.177196
Pd      -0.777055   -0.188500   -0.252942
C       -2.341687    1.106634   -0.328376
C       -3.230290   -0.093087   -0.505401
H       -2.249563    1.781768   -1.179450
H       -2.438262    1.638744    0.619832
H       -2.583363   -1.050907   -0.467382
H       -3.637787   -0.141347   -1.522188
C       -4.325397   -0.314168    0.565813
H       -3.843426   -0.218378    1.549506
C       -4.929346   -1.719799    0.453845
H       -4.170233   -2.500363    0.588296
H       -5.697942   -1.870339    1.218529
H       -5.402010   -1.870924   -0.524472
C       -5.405420    0.771764    0.441493
H       -4.988911    1.779694    0.549620
H       -5.907944    0.716202   -0.532047
H       -6.167873    0.640504    1.216136

39
Pd-L-t_120, G=-1412.547991 a.u.
C        4.671971   -1.787445    0.168690
C        3.324328   -2.006574    0.020850
C        2.201326   -1.103259   -0.027381
C        5.380397   -0.566445    0.322303
C        2.326876    0.335629    0.081663
C        4.849613    0.698311    0.355771
C        3.483021    1.073610    0.245563
H        5.287198   -2.683944    0.167910
H        3.037212   -3.050066   -0.078987
H        6.459424   -0.650889    0.423349
H        5.547258    1.522210    0.480733
C        1.022569    2.528279   -1.381957
H        1.128001    1.986890   -2.326035
H        0.146147    3.179614   -1.454547
H        1.909407    3.148727   -1.217373
H        3.342915    2.151315    0.303750
C        0.741242    2.355339    1.520460
H       -0.142555    3.000440    1.500937
H        0.673368    1.705337    2.397023
H        1.633582    2.984248    1.602084
S        0.694590   -1.893350   -0.227917
P        0.741289    1.330355   -0.010592
Pd      -0.967996   -0.119304   -0.264943
C       -2.598128    1.147288   -0.325256
C       -3.400198   -0.105879   -0.495991
H       -2.556293    1.823809   -1.178828
H       -2.727597    1.672806    0.622330
H       -2.682703   -1.031244   -0.484680
H       -3.821124   -0.185769   -1.505364
C       -4.449616   -0.429153    0.592886
H       -3.959134   -0.294033    1.567734
C       -4.931862   -1.881696    0.488266
H       -4.104829   -2.593198    0.603355
H       -5.668875   -2.101020    1.267518
H       -5.409329   -2.070862   -0.481247
C       -5.623261    0.557838    0.495591
H       -5.292392    1.597338    0.597699
H       -6.138589    0.460540   -0.468092
H       -6.355742    0.358956    1.284902

37
Pd-L-t_121, G=-1374.102226 a.u.
C        4.928874    0.085994    0.402626
C        3.776797    0.859508    0.313183
C        2.520666    0.259764    0.123271
C        2.395801   -1.146618    0.017528
C        3.579956   -1.911299    0.111171
C        4.816648   -1.307443    0.299501
H        5.897168    0.555185    0.549881
H        3.854797    1.942447    0.391845
H        3.508045   -2.992085    0.032890
H        5.707364   -1.927506    0.367397
P        1.001522    1.253725   -0.001198
C        1.280304    2.455582   -1.373440
H        0.423389    3.131796   -1.450417
H        2.190008    3.042652   -1.205814
H        1.378908    1.905629   -2.313078
C        0.954587    2.322990    1.501906
H        0.093781    2.996336    1.446270
H        0.847839    1.689481    2.386421
H        1.870849    2.916161    1.595749
S        0.853609   -1.980338   -0.224356
Pd      -0.729475   -0.147829   -0.268747
C       -2.334860    1.162724   -0.328688
C       -3.189224   -0.065899   -0.510552
H       -2.306997    1.850277   -1.175309
H       -2.479721    1.691037    0.616494
H       -2.521203   -1.013107   -0.508790
H       -3.628588   -0.111965   -1.515378
C       -4.255667   -0.341980    0.572161
H       -3.760621   -0.234774    1.548265
C       -4.805834   -1.770651    0.467067
H       -4.008939   -2.516283    0.574594
H       -5.551200   -1.962653    1.247261
H       -5.292003   -1.934784   -0.503519
C       -5.386149    0.694362    0.486929
H       -5.004019    1.716617    0.581843
H       -5.911477    0.620221   -0.474338
H       -6.123462    0.532787    1.281788

41
Pd-L-t_122, G=-1413.770927 a.u.
C        4.898943    0.374791    0.220306
C        3.707065    1.095516    0.265543
C        2.470203    0.458004    0.073818
C        2.455611   -0.928427   -0.170609
C        3.655260   -1.646852   -0.237835
C        4.872233   -0.998176   -0.032620
H        5.844959    0.884720    0.373394
H        3.744579    2.165143    0.453695
H        3.638026   -2.709724   -0.459686
H        5.797843   -1.563260   -0.082961
P        0.910068    1.426921    0.116761
C        1.128185    2.777078   -1.114488
H        0.248832    3.427895   -1.093233
H        2.017776    3.375689   -0.893227
H        1.223212    2.349585   -2.116149
C        0.889053    2.282755    1.746302
H        0.009565    2.931565    1.799824
H        0.829024    1.545937    2.551562
H        1.788358    2.891969    1.883828
S        0.919749   -1.839179   -0.467113
C        0.784402   -2.837802    1.073047
H        0.718258   -2.195138    1.952173
H       -0.124511   -3.436422    0.975002
H        1.646991   -3.502758    1.148164
Pd      -0.785769   -0.038798   -0.294711
C       -2.374437    1.261507   -0.263006
C       -3.227627    0.065884   -0.571760
H       -2.288848    2.017314   -1.043713
H       -2.505162    1.697703    0.728833
H       -2.555054   -0.883394   -0.619484
H       -3.618101    0.102397   -1.595736
C       -4.331667   -0.292963    0.450641
H       -3.869562   -0.277126    1.448533
C       -4.890097   -1.698604    0.194393
H       -4.108419   -2.465613    0.263806
H       -5.663856   -1.946793    0.927940
H       -5.344240   -1.768340   -0.801749
C       -5.444728    0.765647    0.411631
H       -5.061189    1.770098    0.622435
H       -5.929649    0.788724   -0.572149
H       -6.214839    0.537429    1.155787

31
Pd-L-t_123, G=-1451.579180 a.u.
C       -4.739038    1.459118    0.128298
C       -5.451601    0.247059    0.298984
C       -4.922600   -1.019999    0.361852
C       -3.387782    1.676113   -0.014256
C       -3.561908   -1.400244    0.271794
C       -2.253512    0.788647   -0.041040
C       -2.428830   -0.633961    0.100945
H       -5.349707    2.358198    0.105585
H       -6.530998    0.334749    0.389403
H       -5.618842   -1.842782    0.497139
H       -3.102438    2.718001   -0.131532
H       -3.389780   -2.470362    0.350510
S       -0.753938    1.579527   -0.250180
Cl      -0.960989   -1.658665    0.057951
Pd       0.951340   -0.151154   -0.260316
C        2.609840   -1.417323   -0.308339
C        3.318499   -0.151913   -0.482294
H        2.500249   -2.080121   -1.166187
H        2.686579   -1.921476    0.655613
H        2.455246    0.739736   -0.488566
H        3.701213   -0.001406   -1.497886
C        4.289593    0.330307    0.615071
H        3.814433    0.127723    1.584534
C        4.567759    1.834823    0.506396
H        3.651862    2.427209    0.621299
H        5.266417    2.150579    1.287154
H        5.017723    2.086075   -0.461949
C        5.587502   -0.490720    0.520614
H        5.399717   -1.564001    0.633798
H        6.086153   -0.332009   -0.443281
H        6.282800   -0.183579    1.308459

35
Pd-L-t_124, G=-1429.474334 a.u.
C       -4.621155   -1.627373   -0.124065
C       -5.217951   -0.586083   -0.882765
C       -4.640996    0.603195   -1.252545
C       -3.335306   -1.745746    0.345289
C       -3.333162    1.067219   -0.950330
C       -2.184197   -0.885902    0.225428
C       -2.279795    0.460974   -0.294024
H       -5.272057   -2.468418    0.101979
H       -6.248181   -0.749769   -1.188184
H       -5.253479    1.293268   -1.826363
H       -3.123113   -2.666908    0.881708
H       -3.130520    2.074099   -1.309251
S       -0.724180   -1.587557    0.763011
S       -0.829923    1.566952   -0.151057
C       -1.194381    2.352047    1.478501
H       -1.270442    1.597413    2.262150
H       -0.361393    3.026712    1.687372
H       -2.119683    2.925447    1.391938
Pd       0.955224    0.114749    0.301794
C        2.596951    1.321924   -0.075472
C        3.354002    0.102743    0.285035
H        2.620514    2.160332    0.620536
H        2.598593    1.621321   -1.123971
H        2.565373   -0.757599    0.567082
H        3.870550    0.195474    1.247447
C        4.233741   -0.559093   -0.798775
H        3.641969   -0.590068   -1.724345
C        4.615956   -1.993759   -0.413405
H        3.731182   -2.629268   -0.284541
H        5.239098   -2.446961   -1.190762
H        5.188129   -2.013328    0.522451
C        5.479738    0.308034   -1.041843
H        5.214642    1.325594   -1.349280
H        6.094303    0.376773   -0.135737
H        6.099180   -0.131982   -1.830155

29
Pd-L-t_125, G=-1413.155980 a.u.
C       -3.883742    1.353693    0.149228
C       -2.652508    0.707215    0.050838
C       -2.502111   -0.685070    0.104062
C       -3.697986   -1.420939    0.267309
C       -4.936359   -0.799679    0.367514
C       -5.039190    0.594270    0.309283
H       -3.929648    2.436889    0.100270
H       -3.627803   -2.503920    0.313601
H       -5.828643   -1.407092    0.492073
H       -6.003841    1.086238    0.387037
S       -0.989172   -1.600883   -0.011471
Cl      -1.225329    1.764208   -0.153856
Pd       0.639475    0.027079   -0.260141
C        2.203290   -1.244742   -0.354157
C        3.108728   -0.048679   -0.509627
H        2.112653   -1.905620   -1.216324
H        2.299759   -1.798338    0.581558
H        2.464796    0.904455   -0.488545
H        3.551031   -0.004490   -1.513191
C        4.180022    0.154388    0.583463
H        3.675282    0.053151    1.554881
C        4.798434    1.556495    0.504905
H        4.038452    2.338423    0.624379
H        5.549005    1.698112    1.290576
H        5.295549    1.714854   -0.460959
C        5.259040   -0.934409    0.482621
H        4.828606   -1.938698    0.561557
H        5.790349   -0.870662   -0.475945
H        6.000237   -0.821604    1.281945

33
Pd-L-t_126, G=-1391.039421 a.u.
C       -2.564656    0.546226   -0.175845
C       -2.451853   -0.821145    0.149209
C       -3.651897   -1.546858    0.306578
C       -4.892452   -0.941485    0.144994
C       -4.986598    0.413933   -0.191142
C       -3.817208    1.149290   -0.357454
H       -3.590881   -2.602697    0.554950
H       -5.794897   -1.534092    0.271944
H       -5.954563    0.885435   -0.332296
H       -3.865549    2.199129   -0.635075
S       -1.104292    1.575852   -0.392485
S       -0.924994   -1.695807    0.376129
C       -1.030250    2.410115    1.246366
H       -0.948615    1.667767    2.041990
H       -0.146633    3.053782    1.243472
H       -1.926668    3.019646    1.382044
Pd       0.668845   -0.130558   -0.245327
C        2.254562   -1.413969   -0.193557
C        3.111762   -0.245704   -0.597063
H        2.135265   -2.211481   -0.926469
H        2.413726   -1.798379    0.815501
H        2.438356    0.690984   -0.705886
H        3.502197   -0.357180   -1.616900
C        4.227261    0.173617    0.384389
H        3.775820    0.223725    1.385757
C        4.788166    1.559330    0.038025
H        4.005415    2.327628    0.062254
H        5.569125    1.855695    0.747439
H        5.232725    1.564882   -0.965689
C        5.341048   -0.883989    0.409353
H        4.951883   -1.871860    0.678306
H        5.821521   -0.968374   -0.574160
H        6.116170   -0.615839    1.136435

33
Pd-L-t_127, G=-1452.805331 a.u.
C       -3.729124    1.598241   -0.080962
C       -2.555309    0.870669    0.085582
C       -2.513295   -0.512536   -0.135079
C       -3.684317   -1.160468   -0.550681
C       -4.868174   -0.442466   -0.719610
C       -4.889298    0.931862   -0.482614
H       -3.735328    2.668612    0.094409
H       -3.659198   -2.228512   -0.745013
H       -5.767125   -0.957200   -1.042673
H       -5.805769    1.497607   -0.617111
S       -1.038730   -1.526973    0.072182
C       -1.117864   -1.923651    1.871299
H       -2.025115   -2.504569    2.050324
H       -0.239495   -2.531937    2.098781
H       -1.115511   -1.014422    2.473362
Cl      -1.106557    1.772907    0.579765
Pd       0.726630    0.049756   -0.107228
C        2.252046   -1.150004   -0.719862
C        3.060055    0.098902   -0.741891
H        1.981130   -1.604858   -1.672611
H        2.480661   -1.877987    0.060562
H        2.363987    0.983165   -0.386616
H        3.291092    0.422844   -1.763301
C        4.285457    0.181302    0.197990
H        3.965330   -0.181819    1.184858
C        4.777770    1.626699    0.343052
H        4.003398    2.280616    0.762963
H        5.644710    1.670671    1.009460
H        5.083851    2.040309   -0.625642
C        5.395719   -0.741879   -0.329638
H        5.061909   -1.782876   -0.405290
H        5.735682   -0.421757   -1.322093
H        6.259960   -0.714553    0.341684

35
Pd-L-t_128, G=-721.745986 a.u.
C       -3.917989   -0.124970    0.337397
C       -2.301580    1.795101    0.153611
C       -3.729493   -1.463927    0.287094
C       -1.686418   -0.530171    0.027513
H       -4.434840   -2.276760    0.367754
N       -2.361754   -1.688797    0.097706
N       -2.654236    0.441261    0.176758
C       -1.777040   -3.027076   -0.005889
H       -1.975271   -3.586376    0.911997
H       -2.213624   -3.553625   -0.858393
H       -0.703899   -2.924826   -0.148463
H       -3.119045    2.506762    0.275855
H       -4.812624    0.463890    0.469536
N       -1.077163    2.100539   -0.005298
C       -0.674326    3.502487   -0.035508
H        0.052486    3.678522    0.763241
H       -0.183348    3.708395   -0.991443
H       -1.522760    4.185533    0.090268
Pd       0.166835    0.235320   -0.212198
C        1.434543   -1.339280   -0.419626
C        2.506609   -0.299617   -0.553131
H        1.214358   -1.926706   -1.311534
H        1.475241   -1.947141    0.486306
H        2.015176    0.759704   -0.453690
H        2.903013   -0.247686   -1.573807
C        3.634968   -0.299100    0.502834
H        3.158221   -0.385241    1.489783
C        4.437676    1.007616    0.461766
H        3.802483    1.880667    0.657882
H        5.229621    0.998675    1.217433
H        4.914967    1.148506   -0.515969
C        4.544332   -1.519679    0.291402
H        3.985320   -2.460235    0.348248
H        5.036405   -1.477634   -0.688252
H        5.328085   -1.548472    1.055428

31
Pd-L-t_129, G=-702.335232 a.u.
C        3.960747   -0.199100    0.330983
C        2.282947   -2.070343    0.134886
C        3.803893    1.140683    0.290198
C        1.727749    0.273056    0.026268
H        4.528471    1.936375    0.375042
N        2.437141    1.404784    0.104302
N        2.676904   -0.733393    0.167793
C        1.895547    2.763374    0.011801
H        2.119858    3.309051    0.931712
H        2.344672    3.278415   -0.841082
H        0.818555    2.698430   -0.123514
O        1.112782   -2.375187   -0.016660
H        3.087499   -2.805477    0.252924
H        4.839577   -0.812957    0.457316
Pd      -0.152358   -0.420368   -0.218599
C       -1.392540    1.163057   -0.412135
C       -2.489187    0.148784   -0.553627
H       -1.148726    1.749719   -1.298544
H       -1.408391    1.760271    0.501705
H       -2.024513   -0.915907   -0.462843
H       -2.884692    0.118696   -1.575479
C       -3.617162    0.171843    0.503986
H       -3.137626    0.233746    1.491383
C       -4.454845   -1.112138    0.448006
H       -3.844553   -2.004220    0.635414
H       -5.246510   -1.087795    1.203460
H       -4.935324   -1.229021   -0.531203
C       -4.490219    1.420518    0.303807
H       -3.905994    2.345228    0.372022
H       -4.982301    1.402797   -0.676479
H       -5.273662    1.462928    1.067311

31
Pd-L-t_130, G=-1025.299502 a.u.
C        3.931518    0.193017    0.333931
C        2.490096   -1.820020    0.166007
C        3.658171    1.511316    0.283188
C        1.660106    0.462396    0.028836
H        4.308660    2.369288    0.360562
N        2.272912    1.650834    0.097939
N        2.699733   -0.460282    0.177480
C        1.630556    2.963317   -0.004982
H        1.844119    3.542687    0.896783
H        2.017400    3.490636   -0.880893
H        0.558688    2.819805   -0.104639
H        3.393077   -2.414809    0.292812
H        4.859953   -0.341433    0.463963
S        1.018004   -2.514516   -0.020884
Pd      -0.199407   -0.304864   -0.217525
C       -1.471244    1.291969   -0.419171
C       -2.525345    0.242821   -0.555585
H       -1.241065    1.876507   -1.309849
H       -1.506392    1.889348    0.493348
H       -2.021492   -0.818258   -0.466566
H       -2.920106    0.187378   -1.576668
C       -3.648221    0.212756    0.506917
H       -3.167666    0.301724    1.491655
C       -4.424974   -1.109296    0.460158
H       -3.772913   -1.971086    0.649224
H       -5.213782   -1.118880    1.218881
H       -4.903496   -1.253192   -0.516438
C       -4.580827    1.417679    0.305947
H       -4.040226    2.368710    0.368479
H       -5.075216    1.373089   -0.672316
H       -5.362414    1.424902    1.072526

34
Pd-L-t_131, G=-704.526241 a.u.
C        2.663347    0.168271    0.153680
C        3.994813   -0.226441    0.276089
C        4.308226   -1.583431    0.159895
C        3.279822   -2.491020   -0.073996
C        1.968115   -2.015216   -0.184513
N        1.661974   -0.719353   -0.073961
H        5.336183   -1.919580    0.250698
H        4.768045    0.513306    0.458044
H        3.475707   -3.553382   -0.171609
H        1.141406   -2.693859   -0.367039
C        2.262132    1.574727    0.262743
H        3.036501    2.323460    0.445942
N        1.031259    1.918222    0.145104
C        0.643719    3.321837    0.254325
H        0.149184    3.626236   -0.672648
H       -0.073151    3.428956    1.073540
H        1.509177    3.968243    0.437468
Pd      -0.290678    0.325610   -0.204530
C       -2.132173    1.186495   -0.345727
C       -2.588344   -0.207000   -0.554418
H       -2.167652    1.864060   -1.199255
H       -2.406002    1.660036    0.598716
H       -1.611640   -0.911758   -0.512157
H       -2.908014   -0.402007   -1.584279
C       -3.536818   -0.836207    0.487910
H       -3.150767   -0.572514    1.482426
C       -3.574998   -2.364841    0.366488
H       -2.584817   -2.809822    0.527107
H       -4.253566   -2.793021    1.110802
H       -3.931253   -2.675412   -0.623521
C       -4.939168   -0.226047    0.328640
H       -4.925227    0.863007    0.445939
H       -5.358876   -0.455462   -0.658531
H       -5.618693   -0.637399    1.082043

32
Pd-L-t_132, G=-666.017966 a.u.
C       -2.805890    0.058522    0.200704
C       -3.999073   -0.667004    0.366403
C       -3.651533   -2.022700    0.290252
C       -2.261326   -2.073884    0.081131
N       -1.755557   -0.826072    0.027776
H       -4.986129   -0.249081    0.521382
H       -4.314071   -2.874526    0.374533
H       -1.623975   -2.941580   -0.030000
C       -2.500324    1.444708    0.177649
H       -3.303803    2.177099    0.309398
N       -1.272244    1.839839    0.000359
C       -0.962277    3.255688   -0.024472
H       -1.857387    3.878604    0.118878
H       -0.241018    3.500142    0.765905
H       -0.502604    3.526482   -0.983623
Pd       0.045061    0.097155   -0.225786
C        1.369500   -1.429104   -0.445638
C        2.378097   -0.333025   -0.566686
H        1.171872   -2.016643   -1.342657
H        1.433879   -2.044284    0.453953
H        1.814142    0.704889   -0.479767
H        2.794201   -0.248970   -1.578197
C        3.483640   -0.253868    0.505779
H        2.996513   -0.381134    1.482706
C        4.191661    1.107455    0.492717
H        3.487843    1.927990    0.678604
H        4.967978    1.152686    1.264710
H        4.675734    1.291237   -0.475382
C        4.485856   -1.401847    0.310582
H        3.990087   -2.377877    0.344649
H        4.994605   -1.316535   -0.658550
H        5.253942   -1.383641    1.092151

30
Pd-L-t_133, G=-685.106308 a.u.
C        2.651793   -0.617710    0.146174
C        4.007583   -0.350046    0.311366
C        4.436949    0.981148    0.327416
C        3.488285    1.986675    0.177103
C        2.139915    1.640851    0.015155
N        1.726567    0.370008   -0.000469
H        5.487614    1.221209    0.454356
H        4.710307   -1.169990    0.424600
H        3.771008    3.033954    0.182581
H        1.378277    2.402673   -0.104471
C        2.129957   -1.999337    0.118620
H        2.849358   -2.823263    0.234420
O        0.935553   -2.241364   -0.028024
Pd      -0.263149   -0.331280   -0.239489
C       -1.459164    1.291916   -0.441690
C       -2.541621    0.285810   -0.549390
H       -1.184807    1.842648   -1.342535
H       -1.429246    1.893750    0.468888
H       -2.026477   -0.793656   -0.457863
H       -2.949837    0.208185   -1.563341
C       -3.637901    0.261391    0.537757
H       -3.136670    0.364434    1.510275
C       -4.412717   -1.062485    0.522503
H       -3.755784   -1.920693    0.710275
H       -5.185876   -1.061972    1.296954
H       -4.910629   -1.219432   -0.442209
C       -4.573740    1.464715    0.336389
H       -4.031955    2.416205    0.379103
H       -5.085505    1.408483   -0.632128
H       -5.341369    1.479633    1.116656

32
Pd-L-t_134, G=-686.261769 a.u.
C        2.526536    1.297001    0.268809
H        3.319552    2.024930    0.452988
N        1.299569    1.683798    0.147338
C        0.976279    3.105399    0.257459
H        0.502827    3.441702   -0.669713
H        0.268629    3.253097    1.078614
H        1.873353    3.706560    0.442375
C        2.918999   -0.075126    0.172230
C        4.120553   -0.731634    0.258345
O        1.913901   -0.997071   -0.060706
C        3.848915   -2.118504    0.070711
H        5.084927   -0.274916    0.434752
C        2.503810   -2.230305   -0.118374
H        4.563055   -2.929442    0.075633
H        1.839890   -3.062094   -0.297188
Pd      -0.138406    0.205259   -0.205487
C       -1.886471    1.201416   -0.337221
C       -2.484012   -0.142977   -0.560370
H       -1.852615    1.890031   -1.182166
H       -2.105521    1.690147    0.613945
H       -1.599069   -0.931858   -0.520619
H       -2.824909   -0.282066   -1.592594
C       -3.505020   -0.664250    0.475007
H       -3.091039   -0.462732    1.472889
C       -3.724139   -2.175577    0.330838
H       -2.794423   -2.737862    0.484243
H       -4.449625   -2.529912    1.069543
H       -4.114160   -2.427081   -0.663077
C       -4.823310    0.112237    0.323507
H       -4.681173    1.190391    0.457723
H       -5.265523   -0.051113   -0.666883
H       -5.548519   -0.225769    1.070563

34
Pd-L-t_135, G=-991.128046 a.u.
C        2.732336   -0.176259    0.136880
C        3.975288   -0.813434    0.238637
C        4.048564   -2.202605    0.137706
C        2.876220   -2.925367   -0.063236
C        1.669604   -2.227021   -0.155549
N        1.587122   -0.894674   -0.059692
H        5.006504   -2.707346    0.214950
H        4.870159   -0.220099    0.394756
H        2.881325   -4.006405   -0.148561
H        0.735873   -2.757445   -0.312387
C        2.615506    1.274798    0.235482
H        3.523647    1.851194    0.391771
C        1.150454    3.805096    0.248889
H        0.749561    4.256832   -0.663964
H        0.530489    4.122694    1.093164
H        2.178552    4.144149    0.402896
P        1.101599    1.975726    0.102848
Pd      -0.344385    0.255618   -0.208457
C       -2.189788    1.116991   -0.369905
C       -2.714512   -0.271883   -0.550628
H       -2.226947    1.780595   -1.233807
H       -2.453805    1.618407    0.562662
H       -1.816398   -1.018056   -0.478183
H       -3.053351   -0.449819   -1.578057
C       -3.731207   -0.788424    0.494293
H       -3.329573   -0.544833    1.488274
C       -3.904575   -2.309371    0.396895
H       -2.958981   -2.838238    0.571308
H       -4.623145   -2.663824    1.142599
H       -4.280973   -2.602980   -0.590832
C       -5.072234   -0.059273    0.315894
H       -4.963576    1.026449    0.414798
H       -5.504921   -0.267620   -0.670415
H       -5.790514   -0.394732    1.071019

30
Pd-L-t_136, G=-1008.076143 a.u.
C       -2.675899    0.382859    0.158268
C       -4.002851   -0.034331    0.314832
C       -4.303332   -1.398023    0.308303
C       -3.262186   -2.303838    0.144757
C       -1.955270   -1.820480   -0.007106
N       -1.660404   -0.517150   -0.001861
H       -5.326851   -1.738133    0.428307
H       -4.784618    0.707907    0.439494
H       -3.438054   -3.374116    0.131933
H       -1.125577   -2.504949   -0.136518
C       -2.354206    1.801219    0.163385
H       -3.195249    2.482054    0.293593
S       -0.851564    2.436785   -0.009948
Pd       0.311365    0.258149   -0.235074
C        1.498965   -1.411127   -0.448159
C        2.573456   -0.408527   -0.551539
H        1.210584   -1.947879   -1.352314
H        1.458901   -2.009439    0.463663
H        2.051898    0.687921   -0.452300
H        2.976068   -0.313186   -1.566147
C        3.669588   -0.374010    0.534733
H        3.170436   -0.488723    1.506905
C        4.430463    0.957935    0.526753
H        3.765037    1.808081    0.721310
H        5.204670    0.960637    1.300111
H        4.925347    1.126283   -0.437615
C        4.619250   -1.565572    0.325672
H        4.087663   -2.522749    0.364396
H        5.128695   -1.498728   -0.643377
H        5.388230   -1.574971    1.104747

28
Pd-L-t_137, G=-646.618149 a.u.
C       -2.833220    0.406566    0.193155
C       -4.076887   -0.240349    0.370117
C       -3.820286   -1.609016    0.312345
C       -2.429282   -1.755224    0.101971
N       -1.840730   -0.554214    0.030949
H       -5.033149    0.244964    0.519922
H       -4.534971   -2.416144    0.408032
H       -1.855820   -2.668158    0.002930
C       -2.436047    1.758696    0.151409
H       -3.195217    2.545003    0.275504
O       -1.237908    2.111075   -0.024096
Pd       0.004169    0.268846   -0.233616
C        1.286967   -1.275689   -0.439484
C        2.331022   -0.209830   -0.567165
H        1.071813   -1.864238   -1.332222
H        1.330465   -1.886661    0.464527
H        1.798139    0.837055   -0.494296
H        2.752784   -0.152573   -1.578057
C        3.433868   -0.156784    0.509902
H        2.938849   -0.258711    1.485857
C        4.182702    1.182331    0.485499
H        3.503654    2.025637    0.659946
H        4.956852    1.210994    1.260317
H        4.676031    1.340874   -0.482290
C        4.399873   -1.337774    0.329638
H        3.875191   -2.298454    0.372746
H        4.914190   -1.278315   -0.638399
H        5.165526   -1.334848    1.113616

28
Pd-L-t_138, G=-969.597361 a.u.
C       -2.842938    0.092880    0.206144
C       -3.995077   -0.733469    0.367465
C       -3.561518   -2.044649    0.281292
C       -2.155396   -1.990448    0.069720
N       -1.728659   -0.728290    0.025166
H       -5.005666   -0.378956    0.525499
H       -4.156146   -2.945526    0.357062
H       -1.467445   -2.818207   -0.047499
C       -2.706523    1.474065    0.205227
H       -3.602297    2.077063    0.349230
S       -1.235642    2.285226   -0.006456
Pd       0.089084    0.185764   -0.235498
C        1.388960   -1.388273   -0.444449
C        2.397828   -0.302387   -0.567526
H        1.170276   -1.970220   -1.339736
H        1.430163   -1.992353    0.463387
H        1.835161    0.749660   -0.493286
H        2.814479   -0.220359   -1.578622
C        3.495196   -0.208553    0.512235
H        3.001926   -0.331734    1.486465
C        4.194249    1.157228    0.493429
H        3.484548    1.974221    0.670232
H        4.965664    1.210990    1.269557
H        4.682924    1.337092   -0.473001
C        4.504788   -1.352495    0.330183
H        4.015536   -2.331715    0.370789
H        5.017359   -1.272041   -0.637239
H        5.269130   -1.322020    1.114883

28
Pd-L-t_139, G=-666.835887 a.u.
C       -2.938414    0.495750    0.171371
C       -4.202846   -0.011738    0.342404
C       -4.088306   -1.430229    0.335944
C       -2.765056   -1.714800    0.162144
O       -2.040486   -0.561215    0.058998
H       -5.108502    0.568650    0.458706
H       -4.886241   -2.150736    0.446269
H       -2.203085   -2.633808    0.093351
C       -2.372138    1.810765    0.086128
H       -3.059670    2.662722    0.172741
O       -1.159456    2.010138   -0.078652
Pd       0.116437    0.189154   -0.241581
C        1.425793   -1.374771   -0.410753
C        2.416673   -0.304528   -0.548201
H        1.151931   -1.949605   -1.296578
H        1.412237   -1.941479    0.522332
H        1.777575    0.747325   -0.474021
H        2.797561   -0.189689   -1.569053
C        3.500621   -0.125695    0.534719
H        3.017090   -0.271006    1.510294
C        4.116886    1.278290    0.491861
H        3.367070    2.058086    0.672999
H        4.889428    1.377528    1.260218
H        4.587932    1.475805   -0.478728
C        4.567271   -1.218451    0.343478
H        4.138310   -2.224431    0.409364
H        5.062966   -1.121795   -0.629955
H        5.335928   -1.127569    1.117467

28
Pd-L-t_140, G=-989.824752 a.u.
C       -2.492004    2.135155   -0.142952
C       -3.851685    2.101327    0.028502
C       -4.191836    0.744835    0.232791
C       -3.015536    0.010988    0.175645
O       -1.963062    0.887339   -0.058611
H       -1.789931    2.935357   -0.325447
H       -4.518918    2.951213    0.008753
H       -5.178906    0.335929    0.403017
C       -2.740168   -1.359437    0.303903
H       -3.600311   -2.002521    0.487347
S       -1.251065   -2.102183    0.205634
Pd       0.171763   -0.268104   -0.192029
C        1.948540   -1.223827   -0.312313
C        2.558091    0.118516   -0.556003
H        1.917409   -1.928401   -1.143922
H        2.160768   -1.698642    0.647323
H        1.700558    0.911163   -0.517095
H        2.902954    0.227312   -1.590963
C        3.603781    0.618739    0.467925
H        3.187534    0.447057    1.470652
C        3.870103    2.119684    0.298133
H        2.959228    2.713739    0.445057
H        4.609575    2.463026    1.028212
H        4.263874    2.342269   -0.701180
C        4.896007   -0.201447    0.325491
H        4.720820   -1.272437    0.477264
H        5.339722   -0.067913   -0.668705
H        5.634286    0.124658    1.065050

39
Pd-L-t_141, G=-836.833671 a.u.
C        3.338899    0.846568    0.214636
C        2.052665   -1.290870    0.020504
C        3.272242   -1.968787    0.141595
C        4.482082   -1.252212    0.293544
C        4.554964    0.126655    0.333616
C        2.929729    2.167713    0.199482
C        1.054406    0.917418   -0.038797
H        3.280848   -3.050975    0.117181
H        5.402154   -1.825285    0.383135
H        5.492975    0.655787    0.450628
H        3.494946    3.081875    0.283549
N        1.547155    2.171883    0.045189
N        2.153228    0.113061    0.065396
C        0.748649    3.386397   -0.015927
H        0.864324    3.958392    0.910167
H        1.069628    4.003667   -0.860964
H       -0.294698    3.104945   -0.144207
N        0.803262   -1.721820   -0.130767
C        0.598925   -3.155506   -0.189025
H       -0.466314   -3.364709   -0.318587
H        1.136318   -3.620800   -1.031978
H        0.930669   -3.663418    0.731836
Pd      -0.634510   -0.114785   -0.250630
C       -2.161084    1.241101   -0.378278
C       -3.064958    0.038998   -0.513160
H       -2.117725    1.888386   -1.256329
H       -2.310460    1.819052    0.537557
H       -2.426897   -0.928207   -0.465112
H       -3.501276   -0.037594   -1.517324
C       -4.146323   -0.152028    0.571631
H       -3.654816   -0.016220    1.545758
C       -4.746218   -1.563919    0.528582
H       -3.977012   -2.331252    0.679159
H       -5.504170   -1.693702    1.309588
H       -5.229768   -1.757235   -0.438010
C       -5.239913    0.917069    0.428839
H       -4.822289    1.928430    0.478882
H       -5.761060    0.816251   -0.532350
H       -5.987833    0.819252    1.224244

43
Pd-L-t_142, G=-876.512826 a.u.
C       -3.273634    1.047223   -0.225676
C       -2.152107   -1.131181   -0.054517
C       -3.358042   -1.744829   -0.185155
C       -4.562368   -0.976549   -0.340236
C       -4.528543    0.388398   -0.360307
C       -2.822834    2.346036   -0.193520
C       -0.990189    1.029072    0.044845
H       -3.412695   -2.827547   -0.171901
H       -5.506065   -1.501364   -0.441607
H       -5.428595    0.981726   -0.476259
H       -3.360602    3.277677   -0.271224
N       -1.450524    2.299094   -0.028868
N       -2.115115    0.257490   -0.075826
C       -0.614154    3.499087    0.024647
H       -0.544404    3.948671   -0.969652
H       -1.055965    4.216100    0.720187
H        0.377138    3.217510    0.371290
N       -0.860404   -1.762372    0.110096
C       -0.808264   -2.554388    1.372620
H       -1.515476   -3.393315    1.350886
H        0.202891   -2.949376    1.495180
H       -1.043350   -1.905034    2.218076
C       -0.529087   -2.621626   -1.062343
H        0.481026   -3.016272   -0.930724
H       -1.227331   -3.463140   -1.155529
H       -0.563022   -2.021103   -1.973353
Pd       0.696935   -0.031960    0.249469
C        2.221258    1.299518    0.392712
C        3.114951    0.096395    0.509121
H        2.141263    1.925377    1.282283
H        2.336124    1.885394   -0.521137
H        2.457773   -0.864930    0.442773
H        3.535775   -0.003633    1.516595
C        4.194547   -0.092713   -0.579988
H        3.706297    0.058971   -1.553463
C        4.780869   -1.510012   -0.545082
H        4.008925   -2.272826   -0.709115
H        5.539506   -1.635216   -1.324346
H        5.260666   -1.716427    0.419765
C        5.293248    0.968859   -0.415353
H        4.888803    1.985725   -0.466667
H        5.805348    0.857283    0.548517
H        6.045348    0.866711   -1.204581

35
Pd-L-t_143, G=-817.446070 a.u.
C        3.379785    0.599738    0.216552
C        2.014554   -1.495837   -0.021939
C        3.202159   -2.214212    0.082701
C        4.440613   -1.544878    0.248910
C        4.565396   -0.172095    0.318388
C        3.013515    1.933825    0.229057
C        1.097876    0.750248   -0.033605
H        3.151845   -3.295087    0.032746
H        5.338835   -2.153125    0.325112
H        5.524323    0.315942    0.445627
H        3.606361    2.828464    0.331420
N        1.631216    1.984935    0.075831
N        2.170643   -0.093363    0.053041
C        0.870330    3.225116    0.040635
H        1.002768    3.773039    0.978745
H        1.210431    3.849649   -0.791240
H       -0.181770    2.980120   -0.093531
O        0.815566   -1.914794   -0.174698
Pd      -0.603121   -0.251244   -0.265247
C       -2.113527    1.096605   -0.369990
C       -3.046038   -0.084957   -0.526648
H       -2.051622    1.759235   -1.235551
H       -2.246734    1.661820    0.556314
H       -2.430440   -1.058795   -0.500460
H       -3.486892   -0.125900   -1.530819
C       -4.129381   -0.267185    0.557927
H       -3.631795   -0.165354    1.533175
C       -4.765585   -1.661901    0.486330
H       -4.016094   -2.451837    0.616631
H       -5.523859   -1.788305    1.267499
H       -5.257507   -1.821092   -0.482171
C       -5.194300    0.833495    0.440958
H       -4.751558    1.833011    0.512621
H       -5.719788    0.767272   -0.520801
H       -5.942891    0.737755    1.235859

43
Pd-L-t_144, G=-1163.152025 a.u.
C       -3.164282    1.412290   -0.208629
C       -2.322475   -0.892827   -0.084603
C       -3.603451   -1.339456   -0.217199
C       -4.705231   -0.428793   -0.349753
C       -4.492780    0.920329   -0.345747
C       -2.566646    2.649511   -0.161997
C       -0.896274    1.122099    0.039910
H       -3.796040   -2.407350   -0.222480
H       -5.709280   -0.825785   -0.452974
H       -5.308476    1.628294   -0.444122
H       -2.994739    3.637373   -0.222687
N       -1.211079    2.441013   -0.013239
N       -2.108329    0.487853   -0.081418
C       -0.241849    3.535141    0.079229
H        0.494864    3.445090   -0.719863
H       -0.775124    4.480475   -0.024689
H        0.259674    3.506450    1.047777
C       -1.088986   -2.962854    1.545807
H       -1.982202   -3.578228    1.398761
H       -0.225654   -3.621449    1.685750
H       -1.211075   -2.358324    2.448729
C       -0.778555   -3.013122   -1.343467
H        0.091448   -3.674025   -1.273342
H       -1.685401   -3.625617   -1.368800
H       -0.702899   -2.440789   -2.272073
P       -0.768044   -1.862132    0.099436
Pd       0.782430   -0.007830    0.242380
C        2.305447    1.389085    0.393117
C        3.169494    0.180333    0.512873
H        2.205680    2.010672    1.281635
H        2.417240    1.967220   -0.524544
H        2.492427   -0.792096    0.448813
H        3.579696    0.062063    1.522657
C        4.241442   -0.048346   -0.576423
H        3.757494    0.118299   -1.549447
C        4.782599   -1.483384   -0.540848
H        3.986625   -2.221167   -0.703082
H        5.536056   -1.632537   -1.320921
H        5.257109   -1.703504    0.423620
C        5.373648    0.977838   -0.412656
H        5.001127    2.006552   -0.467268
H        5.880095    0.852788    0.552556
H        6.123513    0.848606   -1.200115

35
Pd-L-t_145, G=-1140.427884 a.u.
C        3.334102    0.852236    0.208961
C        2.234223   -1.362196    0.024956
C        3.484014   -1.934274    0.141514
C        4.654449   -1.141295    0.290400
C        4.603812    0.230775    0.326011
C        2.852930    2.143073    0.199361
C        1.044757    0.785026   -0.032142
H        3.556699   -3.015097    0.115606
H        5.613733   -1.644030    0.377473
H        5.491773    0.842257    0.438625
H        3.367769    3.086638    0.284413
N        1.478083    2.066275    0.055303
N        2.193379    0.037350    0.063764
C        0.628617    3.246767   -0.021196
H        0.867074    3.921865    0.805657
H        0.790765    3.767519   -0.970396
H       -0.408606    2.930806    0.049322
S        0.722431   -2.191044   -0.165650
Pd      -0.685757   -0.189685   -0.254404
C       -2.186277    1.227056   -0.366811
C       -3.084558    0.030681   -0.513856
H       -2.120520    1.877751   -1.239782
H       -2.324737    1.791727    0.558221
H       -2.447629   -0.948066   -0.484584
H       -3.520457   -0.037649   -1.518436
C       -4.157745   -0.184378    0.574941
H       -3.661530   -0.055165    1.547415
C       -4.742888   -1.601862    0.518162
H       -3.965100   -2.362415    0.656224
H       -5.495471   -1.747115    1.301484
H       -5.229569   -1.788679   -0.448093
C       -5.262287    0.875761    0.449581
H       -4.855355    1.890947    0.511692
H       -5.786023    0.782145   -0.510875
H       -6.006036    0.759164    1.246264

39
Pd-L-t_146, G=-1180.086836 a.u.
C       -3.207803    1.189022   -0.233727
C       -2.300451   -1.083712   -0.311449
C       -3.546958   -1.556298   -0.589872
C       -4.670812   -0.668615   -0.674030
C       -4.507961    0.676178   -0.498382
C       -2.657621    2.431622   -0.025277
C       -0.945315    0.945182    0.102912
H       -3.684174   -2.619983   -0.749960
H       -5.651157   -1.080950   -0.885816
H       -5.342036    1.366363   -0.561900
H       -3.118583    3.406371   -0.006465
N       -1.304946    2.251092    0.173225
N       -2.123504    0.288714   -0.142916
C       -0.374900    3.357527    0.411972
H        0.311287    3.456107   -0.431373
H       -0.949669    4.277620    0.520692
H        0.188349    3.173157    1.327247
S       -0.832451   -2.091759   -0.180426
C       -1.069490   -2.868957    1.475796
H       -1.950323   -3.512534    1.449492
H       -0.179338   -3.477881    1.652143
H       -1.162821   -2.108892    2.252299
Pd       0.748808   -0.151789    0.195755
C        2.244979    1.211614    0.459617
C        3.152035    0.019889    0.440271
H        2.152801    1.739023    1.408563
H        2.324931    1.886308   -0.393720
H        2.505681   -0.947848    0.298533
H        3.594624   -0.173207    1.424678
C        4.204329   -0.054384   -0.689320
H        3.689381    0.185947   -1.630436
C        4.799678   -1.463420   -0.806313
H        4.028771   -2.212641   -1.025995
H        5.539481   -1.504502   -1.612089
H        5.305124   -1.757964    0.121908
C        5.299444    0.996508   -0.448900
H        4.887548    2.010253   -0.392561
H        5.836076    0.797326    0.487076
H        6.032299    0.976792   -1.262145

34
Pd-L-t_147, G=-1184.954408 a.u.
C        4.736318   -1.272507    0.252707
C        3.437713   -1.765896    0.116581
C        2.244806   -1.048449    0.017484
C        5.197212    0.047113    0.326312
C        2.040562    0.332623    0.028522
C        4.455749    1.224015    0.280731
C        3.071823    1.377052    0.150735
H        5.504942   -2.039207    0.309732
H        3.340730   -2.846627    0.083111
H        6.271875    0.165734    0.432444
H        5.020631    2.150828    0.355340
C        1.027809    2.281752   -0.026884
H        0.187005    2.958701   -0.093556
C        2.367705    2.599625    0.109298
H        2.796785    3.590114    0.172147
N        0.824262    0.931558   -0.075677
Cl       0.798287   -2.061271   -0.145157
Pd      -0.951658   -0.122270   -0.274223
C       -2.380448    1.307641   -0.385865
C       -3.311385    0.155795   -0.496904
H       -2.216528    1.918182   -1.274165
H       -2.404345    1.878765    0.543738
H       -2.654670   -0.837633   -0.457671
H       -3.741164    0.059502   -1.500400
C       -4.359769   -0.044245    0.619355
H       -3.844280    0.092763    1.580127
C       -4.955901   -1.457093    0.579711
H       -4.186705   -2.227021    0.718356
H       -5.696556   -1.582992    1.375484
H       -5.460493   -1.648171   -0.375380
C       -5.451138    1.030804    0.489228
H       -5.036901    2.043458    0.549312
H       -5.983940    0.938246   -0.465110
H       -6.187158    0.921095    1.292105

34
Pd-L-t_148, G=-1184.988607 a.u.
C        3.387248   -1.970080    0.150519
C        2.212389   -1.262702    0.036442
C        2.179418    0.156774    0.052478
C        3.435514    0.834625    0.193921
C        4.637794    0.090314    0.310528
C        4.614674   -1.284194    0.289349
H        3.367690   -3.054626    0.133327
C        3.429700    2.250981    0.212013
H        5.574951    0.628241    0.416479
H        5.532615   -1.855513    0.378208
C        2.241473    2.932870    0.095576
C        1.050427    2.198048   -0.039575
H        4.371393    2.781990    0.318242
H        2.199667    4.016169    0.105179
H        0.103399    2.715130   -0.132850
N        1.004861    0.867344   -0.061681
Cl       0.712962   -2.183377   -0.135106
Pd      -0.836179   -0.155855   -0.270932
C       -2.229952    1.315589   -0.398405
C       -3.184627    0.188215   -0.508333
H       -2.044715    1.914815   -1.290693
H       -2.244797    1.890893    0.529209
H       -2.542105   -0.821388   -0.459858
H       -3.607758    0.089311   -1.514384
C       -4.240371    0.007183    0.603959
H       -3.728138    0.143932    1.566458
C       -4.854553   -1.398058    0.569868
H       -4.096602   -2.177103    0.718747
H       -5.601399   -1.508363    1.362051
H       -5.356079   -1.588946   -0.386827
C       -5.316654    1.095912    0.459918
H       -4.889490    2.103392    0.516423
H       -5.845050    1.004263   -0.496890
H       -6.058615    1.000285    1.259058

34
Pd-L-t_149, G=-824.593711 a.u.
C        4.604312   -1.589783    0.190708
C        3.273309   -1.978810    0.043424
C        2.160306   -1.151507   -0.027001
C        5.161839   -0.307005    0.303513
C        2.061450    0.234137    0.026602
C        4.520526    0.928754    0.297270
C        3.151079    1.198438    0.176219
H        5.316377   -2.410342    0.222454
H        3.060993   -3.041722   -0.025904
H        6.242542   -0.277016    0.410025
H        5.161560    1.801857    0.399162
C        1.161018    2.230935    0.029145
H        0.362990    2.959826   -0.015857
C        2.520487    2.462450    0.171886
H        3.006248    3.424164    0.262508
N        0.877789    0.897634   -0.058415
F        0.968409   -1.802291   -0.173024
Pd      -0.894021   -0.145752   -0.281906
C       -2.366218    1.223428   -0.368176
C       -3.268783    0.046799   -0.505125
H       -2.218122    1.858290   -1.242335
H       -2.406752    1.775454    0.572543
H       -2.590983   -0.922203   -0.483561
H       -3.696558   -0.033702   -1.510915
C       -4.316562   -0.193281    0.604284
H       -3.805535   -0.068128    1.569116
C       -4.886901   -1.615490    0.532373
H       -4.104198   -2.374246    0.656043
H       -5.626868   -1.771874    1.323358
H       -5.385941   -1.794723   -0.427886
C       -5.426314    0.864928    0.494456
H       -5.030924    1.883608    0.577389
H       -5.955488    0.783314   -0.462881
H       -6.161866    0.725286    1.293047

34
Pd-L-t_150, G=-824.625629 a.u.
C        3.161921   -2.215058    0.080795
C        2.079809   -1.383097   -0.007977
C        2.177995    0.024625    0.044631
C        3.484173    0.585263    0.198804
C        4.607937   -0.277729    0.291189
C        4.448966   -1.644501    0.233419
H        3.020745   -3.289524    0.033396
C        3.582929    1.998119    0.251065
H        5.594787    0.159304    0.408005
H        5.309965   -2.300592    0.304234
C        2.446183    2.768969    0.154238
C        1.197209    2.135964    0.004059
H        4.559789    2.458774    0.367418
H        2.489224    3.851720    0.190671
H        0.290278    2.724294   -0.074095
N        1.056576    0.814698   -0.049844
F        0.827240   -1.925077   -0.156582
Pd      -0.778694   -0.185536   -0.276322
C       -2.204852    1.233019   -0.386952
C       -3.141707    0.086016   -0.516182
H       -2.033112    1.852412   -1.268421
H       -2.235399    1.796670    0.547706
H       -2.487038   -0.904240   -0.479050
H       -3.563171    0.001221   -1.524240
C       -4.200466   -0.118666    0.589763
H       -3.692602    0.007072    1.556165
C       -4.802009   -1.528558    0.531183
H       -4.037627   -2.303189    0.669780
H       -5.550345   -1.658062    1.319054
H       -5.298843   -1.708416   -0.430056
C       -5.285115    0.963176    0.459030
H       -4.867247    1.973576    0.532515
H       -5.809792    0.881730   -0.500736
H       -6.028720    0.849464    1.254220

36
Pd-L-t_151, G=-780.674452 a.u.
C       -3.446026   -1.578282    0.296752
C       -2.133918   -0.950951    0.111912
C       -4.560540   -0.801301    0.366558
C       -2.150310    0.499867    0.017650
C       -3.347580    1.299900    0.094369
C       -4.537047    0.656776    0.266725
C       -2.873174    2.669104   -0.049594
H       -3.472578    3.568823   -0.044904
C       -1.519427    2.582147   -0.191699
H       -5.526857   -1.276883    0.503542
H       -5.479229    1.194129    0.333213
H       -0.796874    3.375104   -0.324757
N       -1.077709    1.237726   -0.149084
H       -3.534054   -2.654267    0.377920
C       -0.759729   -2.956313    0.092297
H       -0.273456   -3.284286   -0.832386
H       -0.074455   -3.169230    0.919337
H       -1.681993   -3.523180    0.234134
N       -0.961409   -1.517388    0.020719
Pd       0.639692   -0.140185   -0.249529
C        2.305162   -1.312627   -0.358882
C        3.008135   -0.019357   -0.517930
H        2.247807   -1.968218   -1.228341
H        2.457204   -1.845720    0.581363
H        2.172450    0.847468   -0.487223
H        3.391389    0.135804   -1.532831
C        4.016889    0.411390    0.568606
H        3.555804    0.202307    1.543992
C        4.328861    1.910978    0.485278
H        3.428248    2.521783    0.625040
H        5.046059    2.197465    1.260747
H        4.769330    2.170967   -0.485195
C        5.293248   -0.435799    0.437233
H        5.082825   -1.507076    0.528281
H        5.780248   -0.266856   -0.531033
H        6.008867   -0.165164    1.220315

38
Pd-L-t_152, G=-819.599583 a.u.
C       -4.397758    1.521945    0.232660
C       -3.073290    1.860265    0.084104
C       -1.904233    1.021350   -0.015537
C       -5.055182    0.264105    0.336197
C       -2.006873   -0.418254    0.035330
C       -4.487511   -0.986896    0.310700
C       -3.116840   -1.308750    0.175704
H       -5.071945    2.376765    0.280065
H       -6.135784    0.310504    0.448412
H       -5.163200   -1.836187    0.404636
C       -1.192248   -2.474165    0.005123
H       -0.423065   -3.232050   -0.055271
C       -2.557390   -2.621769    0.152278
H       -3.106665   -3.550798    0.235005
N       -0.865144   -1.146780   -0.064875
N       -0.673359    1.500009   -0.158350
C       -0.444659    2.933640   -0.223771
H       -0.958456    3.403701   -1.076694
H       -0.769986    3.454257    0.690392
H        0.625787    3.115433   -0.343433
H       -2.878895    2.926451    0.034316
Pd       0.827601   -0.044821   -0.271501
C        2.353833   -1.395424   -0.386633
C        3.204070   -0.173291   -0.499886
H        2.285183   -2.027603   -1.272519
H        2.464881   -1.972307    0.533701
H        2.497396    0.780783   -0.469038
H        3.649192   -0.054480   -1.495419
C        4.237184    0.091559    0.614027
H        3.729637   -0.080896    1.573421
C        4.742766    1.540133    0.588561
H        3.921069    2.254432    0.721750
H        5.469937    1.715703    1.389290
H        5.237411    1.768720   -0.364563
C        5.401360   -0.904002    0.495461
H        5.049071   -1.940142    0.538180
H        5.936223   -0.769358   -0.453845
H        6.122691   -0.756455    1.307348

38
Pd-L-t_153, G=-819.615474 a.u.
C       -3.017572    2.083695    0.124334
C       -1.881879    1.248681    0.007324
C       -2.136106   -0.178521    0.055225
C       -3.458075   -0.705355    0.210145
C       -4.550699    0.185843    0.321092
C       -4.305353    1.549380    0.275956
H       -2.893868    3.160211    0.096378
C       -3.585030   -2.117004    0.242129
H       -5.555930   -0.207109    0.438727
H       -5.141798    2.240115    0.360942
C       -2.473449   -2.924628    0.127529
C       -1.207510   -2.331054   -0.021579
H       -4.574457   -2.553044    0.358416
H       -2.554616   -4.006716    0.150057
H       -0.308023   -2.927485   -0.114843
N       -1.056362   -1.008114   -0.055009
N       -0.603666    1.637474   -0.142551
C       -0.323746    3.055629   -0.194330
H       -0.630545    3.580480    0.727252
H        0.751198    3.211065   -0.321056
H       -0.834183    3.556175   -1.035542
Pd       0.733084    0.011997   -0.268564
C        2.192848   -1.430543   -0.402540
C        3.087676   -0.246802   -0.511767
H        2.091425   -2.051303   -1.293929
H        2.284412   -2.016908    0.514432
H        2.413480    0.742428   -0.470109
H        3.527874   -0.130289   -1.509547
C        4.133653   -0.019597    0.598277
H        3.626599   -0.184515    1.559182
C        4.681459    1.413643    0.580737
H        3.882184    2.150548    0.725200
H        5.418548    1.560434    1.378086
H        5.176766    1.635093   -0.373686
C        5.266832   -1.048623    0.464203
H        4.884241   -2.074224    0.501738
H        5.799382   -0.922679   -0.487539
H        5.997339   -0.928138    1.272280

42
Pd-L-t_154, G=-859.265174 a.u.
C        4.495237    1.309112   -0.261298
C        3.157152    1.680997   -0.118272
C        2.010441    0.883073   -0.017727
C        5.080855    0.039420   -0.345380
C        1.985197   -0.514191   -0.042275
C        4.456520   -1.203446   -0.305699
C        3.091719   -1.475980   -0.172333
H        5.192783    2.141602   -0.315808
H        2.988770    2.753093   -0.079959
H        6.161737    0.026363   -0.455385
H        5.104891   -2.073330   -0.387983
N        0.821167   -1.209989    0.062286
C        1.120130   -2.536574    0.007355
H        0.332364   -3.275186    0.073355
N        0.702699    1.542379    0.128222
C        0.644468    2.343280    1.383722
H        0.859091    1.695996    2.236506
H        1.355723    3.179450    1.375634
H       -0.364862    2.747546    1.488655
C        0.398259    2.396109   -1.054570
H        0.436922    1.787443   -1.960284
H       -0.610461    2.798853   -0.938602
H        1.099118    3.235418   -1.152136
C        2.484524   -2.748670   -0.134714
H        2.987049   -3.703668   -0.203556
Pd      -0.895565   -0.109831    0.258029
C       -2.405507   -1.462562    0.389430
C       -3.264630   -0.254643    0.496147
H       -2.292213   -2.079372    1.281230
H       -2.486673   -2.042939   -0.531237
H       -2.548271    0.703415    0.440064
H       -3.683284   -0.119194    1.499861
C       -4.309568   -0.000049   -0.610694
H       -3.814959   -0.182482   -1.575076
C       -4.815942    1.447822   -0.586463
H       -4.000462    2.165990   -0.741116
H       -5.554473    1.612021   -1.377454
H       -5.298128    1.683361    0.370435
C       -5.467355   -0.999837   -0.458300
H       -5.117994   -2.036933   -0.505811
H       -5.984497   -0.860106    0.499066
H       -6.202236   -0.855030   -1.256889

42
Pd-L-t_155, G=-859.303546 a.u.
C       -3.120458   -1.886403   -0.157345
C       -1.989072   -1.102377   -0.040816
C       -2.120356    0.313464   -0.063908
C       -3.416396    0.900191   -0.206707
C       -4.551361    0.057997   -0.323317
C       -4.403332   -1.309514   -0.298803
H       -3.034309   -2.968431   -0.141080
C       -3.508150    2.314739   -0.225126
H       -5.532947    0.509784   -0.431488
H       -5.269439   -1.957241   -0.387710
C       -2.369131    3.077422   -0.107408
C       -1.126469    2.428762    0.030029
H       -4.483201    2.781650   -0.332588
H       -2.404447    4.161059   -0.117657
H       -0.212169    3.002911    0.124924
N       -1.001682    1.106509    0.051416
N       -0.652902   -1.684336    0.106733
C       -0.558799   -2.497819    1.351964
H       -1.233724   -3.362925    1.322909
H        0.466933   -2.858486    1.460015
H       -0.812526   -1.874960    2.212014
C       -0.297227   -2.513561   -1.079242
H        0.727843   -2.873304   -0.962186
H       -0.963171   -3.379921   -1.182648
H       -0.362537   -1.902654   -1.981771
Pd       0.780489    0.053638    0.252415
C        2.227130    1.481327    0.405285
C        3.138464    0.315662    0.511011
H        2.078468    2.084930    1.301474
H        2.289179    2.070220   -0.511949
H        2.460626   -0.675050    0.440271
H        3.551116    0.186519    1.517996
C        4.202017    0.109615   -0.588028
H        3.709451    0.279368   -1.555745
C        4.765236   -1.317157   -0.568623
H        3.980714   -2.066055   -0.736674
H        5.517239   -1.445652   -1.353416
H        5.247287   -1.540338    0.391255
C        5.317336    1.153913   -0.416982
H        4.927238    2.176548   -0.461162
H        5.830465    1.028086    0.544405
H        6.064922    1.043814   -1.209239

32
Pd-L-t_156, G=-761.254393 a.u.
C       -3.386323   -1.861119    0.311494
C       -2.112005   -1.149901    0.122254
C       -4.539673   -1.146911    0.380529
C       -2.209877    0.295746    0.024468
C       -3.440245    1.028416    0.099949
C       -4.592342    0.321255    0.275585
C       -3.029255    2.423163   -0.050072
H       -3.669423    3.294881   -0.048223
C       -1.669875    2.401237   -0.193490
H       -5.482767   -1.666627    0.519828
H       -5.563519    0.804504    0.341920
H       -0.986758    3.227576   -0.329924
N       -1.168301    1.081693   -0.146434
H       -3.366621   -2.942651    0.390607
O       -0.997683   -1.708584    0.044728
Pd       0.625894   -0.237180   -0.246756
C        2.270997   -1.435899   -0.347051
C        2.988605   -0.163924   -0.515329
H        2.157827   -2.092489   -1.210236
H        2.374258   -1.960932    0.604156
H        2.135229    0.713070   -0.491904
H        3.362910   -0.008112   -1.533299
C        3.987753    0.284264    0.571247
H        3.526179    0.077574    1.546533
C        4.289692    1.785135    0.476988
H        3.385177    2.391146    0.612399
H        5.004489    2.080696    1.251049
H        4.729394    2.041253   -0.494783
C        5.269198   -0.557378    0.445316
H        5.064516   -1.628728    0.546847
H        5.755155   -0.394184   -0.524328
H        5.982513   -0.274371    1.226020

34
Pd-L-t_157, G=-800.209492 a.u.
C        4.325383   -1.800161    0.156388
C        2.986296   -2.070018   -0.001674
C        1.869418   -1.166605   -0.067646
C        5.030068   -0.572307    0.302808
C        2.026987    0.254341    0.032297
C        4.523712    0.706898    0.323409
C        3.170590    1.100395    0.202641
H        4.964361   -2.682216    0.172761
H        2.693744   -3.113097   -0.093872
H        6.107892   -0.667764    0.411698
H        5.241731    1.516562    0.446607
C        1.282269    2.329805    0.072938
H        0.544056    3.120089    0.039949
C        2.656422    2.427035    0.224622
H        3.232809    3.336072    0.338470
O        0.691820   -1.646185   -0.221532
N        0.904626    1.024587   -0.042528
Pd      -0.802308   -0.057126   -0.286608
C       -2.333887    1.263833   -0.363972
C       -3.182189    0.040460   -0.512407
H       -2.264706    1.922036   -1.231058
H       -2.445046    1.814892    0.572308
H       -2.473036   -0.902886   -0.514792
H       -3.630979   -0.044690   -1.509602
C       -4.210457   -0.258710    0.597573
H       -3.699258   -0.115093    1.559824
C       -4.711606   -1.707390    0.528394
H       -3.887301   -2.422859    0.634486
H       -5.434393   -1.909397    1.326743
H       -5.210493   -1.906795   -0.428980
C       -5.376776    0.737811    0.513821
H       -5.028177    1.773565    0.589190
H       -5.914250    0.632045   -0.437594
H       -6.095113    0.562387    1.322652

34
Pd-L-t_158, G=-800.225833 a.u.
C        2.911637   -2.298196    0.050149
C        1.823575   -1.412638   -0.042721
C        2.139128   -0.005336    0.044706
C        3.480471    0.464359    0.214914
C        4.529221   -0.479238    0.301049
C        4.225120   -1.829659    0.217645
H        2.707819   -3.362762   -0.012059
C        3.662637    1.868953    0.285551
H        5.551538   -0.136638    0.430233
H        5.030260   -2.558157    0.283569
C        2.581959    2.719394    0.191865
C        1.291019    2.179228    0.025307
H        4.667058    2.265486    0.414428
H        2.703326    3.796558    0.243679
H        0.417372    2.816139   -0.052115
N        1.085830    0.868629   -0.044421
O        0.590591   -1.797016   -0.198880
Pd      -0.710647   -0.123920   -0.284363
C       -2.176252    1.289357   -0.387842
C       -3.073720    0.104626   -0.521522
H       -2.075896    1.929933   -1.265638
H       -2.267902    1.858030    0.540510
H       -2.400858   -0.874044   -0.506885
H       -3.519177    0.016934   -1.519852
C       -4.115643   -0.143908    0.588116
H       -3.603974   -0.002183    1.550352
C       -4.664369   -1.576049    0.539124
H       -3.864885   -2.316590    0.660686
H       -5.397036   -1.740687    1.337009
H       -5.165468   -1.773782   -0.417402
C       -5.247310    0.889945    0.482430
H       -4.864316    1.914469    0.543379
H       -5.783605    0.787145   -0.469930
H       -5.974878    0.751156    1.290110

38
Pd-L-t_159, G=-839.855242 a.u.
C       -4.563328    1.354246    0.243055
C       -3.239552    1.770152    0.101606
C       -2.079264    0.991200    0.004627
C       -5.121667    0.071633    0.328811
C       -2.013044   -0.414808    0.031512
C       -4.465690   -1.152185    0.292347
C       -3.092074   -1.389135    0.161374
H       -5.280835    2.169677    0.295227
H       -6.201877    0.034986    0.437020
H       -5.089487   -2.039748    0.374994
O       -0.849736    1.578874   -0.131791
N       -0.832496   -1.078718   -0.070605
C       -1.101990   -2.417259   -0.013137
H       -0.297769   -3.137564   -0.076980
C       -2.457109   -2.654103    0.127274
H       -2.943796   -3.617057    0.197766
C       -0.713602    3.015755   -0.188052
H       -1.069666    3.469223    0.740825
H        0.353621    3.197330   -0.302273
H       -1.252087    3.416202   -1.051095
H       -3.104693    2.844221    0.062992
Pd       0.903016    0.001600   -0.268157
C        2.392880   -1.347152   -0.388704
C        3.279017   -0.154780   -0.497279
H        2.263711   -1.964676   -1.278041
H        2.452518   -1.924070    0.535875
H        2.585452    0.806443   -0.449818
H        3.705545   -0.040424   -1.500285
C        4.324960    0.073997    0.615157
H        3.818950   -0.086294    1.577435
C        4.872638    1.506514    0.582534
H        4.077589    2.248681    0.728898
H        5.611725    1.654135    1.376141
H        5.366193    1.721031   -0.373426
C        5.452967   -0.961097    0.475705
H        5.074108   -1.987717    0.529711
H        5.979369   -0.843893   -0.479554
H        6.187208   -0.831934    1.277399

38
Pd-L-t_160, G=-839.840220 a.u.
C       -4.572432    1.082543    0.207511
C       -3.186161    1.388674    0.055252
C       -2.100417    0.518419   -0.000916
C       -5.116136   -0.162196    0.330871
C       -1.934457   -0.913031    0.063110
C       -4.434554   -1.420443    0.335337
C       -3.109189   -1.747400    0.224515
H       -5.245677    1.935389    0.224723
H       -6.195525   -0.218594    0.439228
H       -5.094622   -2.277737    0.447858
O       -0.953330    1.259681   -0.154675
N       -0.713090   -1.413824   -0.028147
H       -2.903822   -2.809816    0.264158
C       -0.513939   -2.864052    0.032681
H        0.547203   -3.083907   -0.059299
H       -0.862608   -3.277398    0.987718
H       -1.036472   -3.375703   -0.785646
C       -1.302268    2.590367   -0.196794
C       -2.640848    2.718569   -0.073629
H       -3.203322    3.641647   -0.071671
H       -0.484555    3.283748   -0.316714
Pd       0.900360   -0.113551   -0.258900
C        2.534941   -1.283946   -0.360071
C        3.282736   -0.003821   -0.498661
H        2.473129   -1.931075   -1.235945
H        2.662201   -1.830338    0.576579
H        2.484971    0.872099   -0.463268
H        3.687517    0.137754   -1.507240
C        4.302467    0.362990    0.601136
H        3.822763    0.166344    1.570151
C        4.685804    1.846912    0.536694
H        3.813427    2.498102    0.674904
H        5.408137    2.092001    1.321557
H        5.146935    2.096057   -0.427013
C        5.538426   -0.542107    0.472567
H        5.277120   -1.603407    0.548904
H        6.043078   -0.385544   -0.488747
H        6.258004   -0.315808    1.265975

38
Pd-L-t_161, G=-839.888943 a.u.
C       -3.172412    1.989271    0.135970
C       -2.042064    1.207410    0.025256
C       -2.145068   -0.214830    0.053671
C       -3.435274   -0.810140    0.198343
C       -4.581816    0.018658    0.310379
C       -4.445222    1.385557    0.278990
H       -3.104518    3.069994    0.115360
C       -3.506695   -2.225115    0.222640
H       -5.558012   -0.443052    0.419897
H       -5.317759    2.025075    0.364008
C       -2.358034   -2.975015    0.108779
C       -1.123761   -2.314280   -0.030732
H       -4.475587   -2.704157    0.331596
H       -2.381458   -4.058932    0.123832
H       -0.203750   -2.879472   -0.122566
N       -1.014743   -0.989113   -0.057796
C       -0.582430    3.136010   -0.162535
H       -0.925100    3.590468    0.771605
H        0.488295    3.293113   -0.281958
H       -1.119479    3.558320   -1.016799
O       -0.766124    1.707748   -0.116905
Pd       0.788259    0.050577   -0.263437
C        2.223592   -1.360950   -0.402576
C        3.152399   -0.205475   -0.509796
H        2.065767   -1.966359   -1.296220
H        2.268686   -1.945126    0.518800
H        2.488099    0.782313   -0.450591
H        3.573014   -0.094290   -1.515603
C        4.211428   -0.013926    0.597095
H        3.707519   -0.166062    1.561765
C        4.801001    1.401951    0.570016
H        4.029675    2.166334    0.728029
H        5.549943    1.521437    1.359010
H        5.293722    1.608564   -0.388065
C        5.306908   -1.081418    0.441555
H        4.897935   -2.096617    0.491827
H        5.829476   -0.973318   -0.516814
H        6.050512   -0.979198    1.238442

36
Pd-L-t_162, G=-1067.291667 a.u.
C        3.749543    1.204999    0.278182
C        2.381305    0.770349    0.116965
C        4.760636    0.283479    0.328342
C        2.162255   -0.653609    0.016126
C        3.242213   -1.610131    0.070930
C        4.520917   -1.138158    0.225340
C        2.599052   -2.898783   -0.066377
H        3.076525   -3.868614   -0.073244
C        1.260959   -2.637480   -0.186549
H        5.784592    0.622262    0.449654
H        5.371180   -1.813504    0.272856
H        0.445905   -3.337653   -0.308880
N        0.990840   -1.260590   -0.135903
H        3.976354    2.262477    0.359480
C        1.162016    3.480883    0.139196
H        2.213936    3.746368    0.268500
H        0.777776    3.951567   -0.772568
H        0.583793    3.862602    0.987858
P        0.933507    1.666716    0.022268
Pd      -0.730512    0.122389   -0.239240
C       -2.452541    1.229262   -0.358063
C       -3.151707   -0.079836   -0.516382
H       -2.421588    1.889147   -1.225171
H       -2.620642    1.762239    0.579290
H       -2.351631   -0.937966   -0.467578
H       -3.537140   -0.218133   -1.533420
C       -4.191365   -0.469019    0.561468
H       -3.732993   -0.274848    1.541658
C       -4.550022   -1.957871    0.475855
H       -3.670876   -2.597202    0.624162
H       -5.283583   -2.221072    1.244354
H       -4.989151   -2.204182   -0.498767
C       -5.438306    0.417954    0.418665
H       -5.195813    1.482611    0.509645
H       -5.922049    0.262717   -0.553560
H       -6.169259    0.172420    1.195863

42
Pd-L-t_163, G=-1145.906246 a.u.
C        4.679639    0.870937   -0.303510
C        3.386624    1.385170   -0.172051
C        2.161122    0.716132   -0.052798
C        5.118960   -0.457548   -0.353339
C        1.976665   -0.671233   -0.040608
C        4.362181   -1.624230   -0.282772
C        2.976976   -1.751022   -0.144950
H        5.464578    1.620164   -0.378422
H        3.337861    2.471436   -0.162012
H        6.191603   -0.594793   -0.460996
H        4.914938   -2.559712   -0.341757
N        0.742120   -1.245969    0.080344
C        0.911332   -2.597322    0.058473
H        0.054690   -3.252493    0.141909
C        0.894570    2.817080    1.544183
H        1.009596    2.224549    2.456160
H        1.784164    3.439030    1.402320
H        0.025849    3.471730    1.668523
C        0.605459    2.831262   -1.346656
H        0.535485    2.247947   -2.269065
H       -0.268971    3.487561   -1.288978
H        1.506786    3.451707   -1.378671
C        2.245485   -2.953312   -0.076359
H        2.646489   -3.956638   -0.120250
P        0.581808    1.697090    0.110164
Pd      -0.993523   -0.107155    0.262620
C       -2.464046   -1.567856    0.410726
C       -3.340418   -0.388589    0.499988
H       -2.307784   -2.158742    1.312417
H       -2.503520   -2.152375   -0.508989
H       -2.633918    0.612764    0.436408
H       -3.755295   -0.234723    1.502409
C       -4.379191   -0.147570   -0.615022
H       -3.878038   -0.336772   -1.574521
C       -4.895977    1.296759   -0.608159
H       -4.084917    2.018788   -0.765384
H       -5.631461    1.446372   -1.404859
H       -5.385722    1.537760    0.343558
C       -5.531288   -1.153868   -0.458058
H       -5.174127   -2.188567   -0.496267
H       -6.052307   -1.010119    0.496589
H       -6.264450   -1.019070   -1.260042

42
Pd-L-t_164, G=-1145.943632 a.u.
C        3.375936    1.569698   -0.204247
C        2.160315    0.919063   -0.072777
C        2.132598   -0.507544   -0.068836
C        3.360810   -1.231116   -0.200901
C        4.580186   -0.516931   -0.333057
C        4.589833    0.858573   -0.334866
H        3.409385    2.656007   -0.208278
C        3.318386   -2.647092   -0.194954
H        5.504800   -1.078395   -0.432479
H        5.523489    1.402538   -0.435872
C        2.110893   -3.290530   -0.063559
C        0.941272   -2.517473    0.062292
H        4.243970   -3.207372   -0.294452
H        2.035996   -4.372180   -0.054163
H       -0.020380   -3.004111    0.167343
N        0.935089   -1.187023    0.061309
C        0.485248    2.944940   -1.352273
H        0.439281    2.360689   -2.275489
H       -0.423132    3.551773   -1.281513
H        1.351604    3.613149   -1.392798
P        0.562857    1.808761    0.099419
C        0.795531    2.943626    1.535345
H        1.649944    3.612849    1.390989
H       -0.107838    3.549052    1.661129
H        0.948071    2.358215    2.446303
Pd      -0.879186   -0.084432    0.259114
C       -2.316571   -1.593501    0.422551
C       -3.214500   -0.437224    0.513872
H       -2.135524   -2.174204    1.326624
H       -2.345884   -2.179871   -0.496693
H       -2.518707    0.584653    0.442256
H       -3.621229   -0.280221    1.519077
C       -4.261097   -0.209183   -0.595809
H       -3.763756   -0.396278   -1.557622
C       -4.793994    1.229282   -0.590180
H       -3.992414    1.959863   -0.755763
H       -5.536392    1.367177   -1.382452
H       -5.280173    1.468002    0.363894
C       -5.400951   -1.228037   -0.427503
H       -5.032602   -2.258796   -0.465546
H       -5.917096   -1.087281    0.530158
H       -6.140709   -1.102962   -1.224930

32
Pd-L-t_165, G=-1084.241803 a.u.
C       -3.637456   -1.571694    0.305344
C       -2.301385   -1.015464    0.131791
C       -4.720780   -0.744453    0.354450
C       -2.219223    0.404912    0.021947
C       -3.364818    1.265517    0.074597
C       -4.601471    0.703344    0.238676
C       -2.821164    2.606269   -0.076369
H       -3.372391    3.536918   -0.088212
C       -1.460901    2.448030   -0.201161
H       -5.712674   -1.165477    0.483771
H       -5.504364    1.306444    0.285727
H       -0.703215    3.207844   -0.332303
N       -1.095733    1.104745   -0.140669
H       -3.747512   -2.647288    0.393244
S       -0.915930   -1.961045    0.060365
Pd       0.672109   -0.211177   -0.233745
C        2.377596   -1.326841   -0.342473
C        3.079036   -0.026493   -0.517596
H        2.322382   -1.996051   -1.201765
H        2.530515   -1.850497    0.603141
H        2.263239    0.829916   -0.484933
H        3.463040    0.104645   -1.536052
C        4.107501    0.389697    0.559063
H        3.647184    0.203791    1.539725
C        4.452235    1.880583    0.454356
H        3.566324    2.513428    0.590685
H        5.180180    2.161207    1.221960
H        4.892763    2.117952   -0.521843
C        5.363306   -0.487763    0.432557
H        5.129757   -1.552938    0.538241
H        5.848993   -0.342056   -0.540135
H        6.088916   -0.224065    1.208788

34
Pd-L-t_166, G=-1123.188147 a.u.
C        4.603839   -1.407208    0.249772
C        3.299010   -1.836236    0.101213
C        2.086712   -1.095910   -0.004126
C        5.147896   -0.104534    0.343694
C        2.034068    0.322859    0.031413
C        4.475041    1.097995    0.307633
C        3.088472    1.308421    0.169050
H        5.338431   -2.209179    0.303478
H        3.162114   -2.913597    0.055772
H        6.228137   -0.052968    0.457804
H        5.078717    2.000049    0.395992
C        1.087389    2.317108   -0.011770
H        0.270464    3.022891   -0.077790
C        2.440573    2.569382    0.136631
H        2.918014    3.537425    0.213500
N        0.842507    0.977763   -0.074570
S        0.619168   -1.999417   -0.184678
Pd      -0.892876   -0.082104   -0.284402
C       -2.360590    1.361042   -0.382620
C       -3.245026    0.173057   -0.497850
H       -2.252842    1.989336   -1.266746
H       -2.427426    1.929886    0.546251
H       -2.565966   -0.816503   -0.483184
H       -3.695986    0.069978   -1.492120
C       -4.272905   -0.078670    0.624087
H       -3.752337    0.074348    1.579645
C       -4.810245   -1.515513    0.590969
H       -4.003536   -2.248427    0.710697
H       -5.533883   -1.680100    1.397069
H       -5.318841   -1.724612   -0.359214
C       -5.414949    0.944401    0.523287
H       -5.039760    1.972257    0.574102
H       -5.959589    0.831214   -0.423171
H       -6.133338    0.803972    1.338941

34
Pd-L-t_167, G=-1123.210936 a.u.
C        3.256451   -2.044906    0.140011
C        2.070741   -1.318837    0.017746
C        2.171981    0.111228    0.054438
C        3.449667    0.747494    0.209594
C        4.616898   -0.044405    0.328501
C        4.507417   -1.419689    0.292846
H        3.200591   -3.129050    0.114597
C        3.489524    2.162500    0.237113
H        5.579704    0.444695    0.445638
H        5.397460   -2.037040    0.383299
C        2.327964    2.889607    0.117193
C        1.110088    2.200462   -0.031296
H        4.449283    2.660109    0.353745
H        2.327460    3.974425    0.134378
H        0.176847    2.741280   -0.127945
N        1.030731    0.873351   -0.061498
S        0.528060   -2.130056   -0.173434
Pd      -0.792487   -0.117442   -0.281464
C       -2.218310    1.391710   -0.395910
C       -3.123210    0.226040   -0.508158
H       -2.088728    2.009249   -1.285112
H       -2.274908    1.965685    0.530810
H       -2.459174   -0.787965   -0.484022
H       -3.566466    0.117234   -1.505108
C       -4.158827   -0.009510    0.609738
H       -3.642208    0.146369    1.566901
C       -4.708835   -1.441725    0.584848
H       -3.909607   -2.180518    0.716374
H       -5.439326   -1.592152    1.387450
H       -5.213108   -1.654066   -0.366914
C       -5.290750    1.023410    0.493362
H       -4.906419    2.048177    0.538664
H       -5.830465    0.907782   -0.455586
H       -6.015415    0.895281    1.305437

38
Pd-L-t_168, G=-1162.842213 a.u.
C        4.661004    1.051418   -0.540567
C        3.358717    1.549705   -0.463998
C        2.157308    0.865752   -0.238149
C        5.130766   -0.263844   -0.441013
C        1.990303   -0.512211   -0.064557
C        4.399013   -1.430493   -0.237637
C        3.017740   -1.569905   -0.073226
H        5.425000    1.804422   -0.718807
H        3.266595    2.622342   -0.612254
H        6.205193   -0.389277   -0.543621
H        4.970035   -2.355893   -0.199623
C        0.978500   -2.437906    0.268540
H        0.139955   -3.098150    0.444350
C        2.317028   -2.774689    0.142314
H        2.744268   -3.766237    0.202387
N        0.777256   -1.094462    0.148289
S        0.649521    1.874455   -0.243591
C        0.875188    2.869126    1.288823
H       -0.014294    3.498386    1.370330
H        0.955901    2.220831    2.162287
H        1.757079    3.505193    1.192392
Pd      -0.963306    0.026504    0.212129
C       -2.419500   -1.379232    0.510789
C       -3.318961   -0.204316    0.466983
H       -2.271568   -1.871510    1.471853
H       -2.456480   -2.064775   -0.337056
H       -2.633477    0.774403    0.306115
H       -3.750418    0.037412    1.444985
C       -4.353649   -0.113277   -0.674860
H       -3.838758   -0.392791   -1.604531
C       -4.901130    1.311505   -0.827753
H       -4.104738    2.029811   -1.059255
H       -5.633065    1.356832   -1.640204
H       -5.403810    1.643620    0.089153
C       -5.483388   -1.123626   -0.416703
H       -5.103520   -2.148171   -0.338333
H       -6.017852   -0.888168    0.511915
H       -6.210722   -1.095571   -1.234521

38
Pd-L-t_169, G=-1162.878999 a.u.
C       -3.303968   -1.737571   -0.616189
C       -2.129564   -1.080101   -0.298559
C       -2.127560    0.333384   -0.117766
C       -3.367897    1.038977   -0.240263
C       -4.555806    0.324883   -0.546368
C       -4.525345   -1.037232   -0.733823
H       -3.286778   -2.810862   -0.781193
C       -3.364906    2.442786   -0.050286
H       -5.486852    0.876876   -0.636357
H       -5.431726   -1.581214   -0.978630
C       -2.186921    3.089731    0.240748
C       -1.004386    2.333358    0.334128
H       -4.298062    2.992143   -0.138239
H       -2.145432    4.162245    0.394138
H       -0.062959    2.822069    0.553234
N       -0.961807    1.014262    0.162255
S       -0.606868   -2.025561   -0.159182
C       -0.819531   -2.821208    1.489188
H       -1.672914   -3.501059    1.452739
H        0.092406   -3.394065    1.674446
H       -0.956261   -2.071198    2.269392
Pd       0.851799   -0.068262    0.226236
C        2.273261    1.389623    0.498629
C        3.201790    0.242915    0.444419
H        2.125370    1.878772    1.461846
H        2.274919    2.071700   -0.353183
H        2.532255   -0.757352    0.298206
H        3.652093    0.010463    1.416152
C        4.216963    0.164785   -0.715337
H        3.681015    0.431075   -1.636895
C        4.788083   -1.250317   -0.871860
H        4.001709   -1.984208   -1.087748
H        5.507119   -1.284724   -1.696177
H        5.312182   -1.569236    0.037663
C        5.331772    1.197362   -0.479546
H        4.934225    2.215067   -0.399613
H        5.885759    0.976067    0.441016
H        6.045785    1.178397   -1.309216

32
Pd-L-t_170, G=-1146.482356 a.u.
C        3.730168   -1.552186    0.201475
C        2.444870   -1.062566    0.064063
C        2.184357    0.305374    0.057470
C        3.259548    1.239454    0.194673
C        4.569797    0.745528    0.334934
C        4.790984   -0.627483    0.337140
H        5.407080    1.430848    0.441054
H        5.801460   -1.011634    0.445160
C        1.285382    2.309414   -0.012139
H        0.490832    3.040077   -0.090764
N        0.992077    0.964809   -0.067211
C        2.639943    2.528617    0.145256
H        3.128773    3.491357    0.216346
H        3.919915   -2.620211    0.204935
Cl       1.036330   -2.154497   -0.114756
Pd      -0.690826   -0.139487   -0.274242
C       -2.113424    1.272877   -0.407399
C       -3.079833    0.131633   -0.521014
H       -1.964064    1.888278   -1.294874
H       -2.161165    1.860341    0.511232
H       -2.471280   -0.865712   -0.485619
H       -3.529974    0.068097   -1.519261
C       -4.139769   -0.010794    0.591062
H       -3.618977    0.102719    1.552168
C       -4.802925   -1.394136    0.560409
H       -4.067219   -2.196347    0.695495
H       -5.547302   -1.487249    1.358707
H       -5.317172   -1.564654   -0.394242
C       -5.183785    1.109736    0.468346
H       -4.720669    2.101404    0.516641
H       -5.726283    1.037301   -0.483155
H       -5.919991    1.041774    1.276954

32
Pd-L-t_171, G=-786.113558 a.u.
C        3.539924   -1.853913    0.123750
C        2.321661   -1.225466    0.010291
C        2.204632    0.156887    0.053147
C        3.356800    0.978171    0.218098
C        4.613241    0.345895    0.335865
C        4.690594   -1.041235    0.288262
H        5.517659    0.935455    0.463040
H        5.657389   -1.528465    0.378770
C        1.480709    2.229714    0.054127
H        0.755119    3.031380    0.003367
N        1.071423    0.920045   -0.045616
C        2.852299    2.318859    0.214535
H        3.422690    3.232763    0.316632
H        3.609513   -2.935831    0.087620
F        1.136738   -1.938171   -0.154616
Pd      -0.615874   -0.153265   -0.280424
C       -2.078193    1.202651   -0.388173
C       -3.021210    0.039427   -0.528004
H       -1.946376    1.842265   -1.261464
H       -2.144724    1.771337    0.541295
H       -2.394203   -0.938739   -0.512148
H       -3.470295   -0.007302   -1.527702
C       -4.081316   -0.141750    0.578398
H       -3.564614   -0.040633    1.543160
C       -4.721993   -1.534611    0.516365
H       -3.973833   -2.327673    0.636287
H       -5.466703   -1.656663    1.310424
H       -5.231088   -1.692914   -0.443104
C       -5.142700    0.964473    0.476932
H       -4.696171    1.962519    0.546848
H       -5.682544    0.903100   -0.476834
H       -5.878905    0.868195    1.282597

40
Pd-L-t_172, G=-820.773456 a.u.
C       -3.471543   -1.283002    0.326756
C       -2.203248   -0.746144    0.132636
C       -2.066688    0.634129    0.012147
C       -3.179854    1.526221    0.079816
C       -4.456637    0.966429    0.277049
C       -4.586661   -0.415548    0.396846
H       -3.622367   -2.354786    0.425385
H       -5.339445    1.599129    0.336473
H       -5.571886   -0.848800    0.549024
C       -1.241297    2.633455   -0.240233
H       -0.478087    3.388630   -0.391349
C       -0.721421   -2.299484    1.295043
H        0.228623   -2.834662    1.224420
H       -0.687011   -1.600861    2.132271
H       -1.530737   -3.021879    1.464152
N       -0.894634    1.306468   -0.181449
N       -0.954210   -1.536801    0.039513
C       -1.009762   -2.469645   -1.117804
H       -0.060605   -3.004973   -1.199056
H       -1.823867   -3.195259   -0.990393
H       -1.184669   -1.894087   -2.027948
C       -2.607751    2.826035   -0.088438
H       -3.125576    3.776520   -0.097961
Pd       0.672416   -0.099948   -0.259249
C        2.348303   -1.288097   -0.357184
C        3.030221    0.020034   -0.527616
H        2.339442   -1.954550   -1.221206
H        2.541895   -1.812925    0.581148
H        2.193858    0.883906   -0.518873
H        3.433908    0.168042   -1.536497
C        4.027011    0.472477    0.558446
H        3.562387    0.262884    1.532051
C        4.316123    1.977056    0.474883
H        3.401845    2.569119    0.601021
H        5.022044    2.282300    1.255135
H        4.758913    2.240429   -0.494486
C        5.320976   -0.349351    0.449773
H        5.124206   -1.423508    0.535832
H        5.816330   -0.173928   -0.514010
H        6.024942   -0.068163    1.241143

34
Pd-L-t_173, G=-800.209491 a.u.
C        4.325387   -1.800162    0.156379
C        2.986298   -2.070017   -0.001669
C        1.869416   -1.166606   -0.067641
C        5.030076   -0.572308    0.302784
C        2.026988    0.254341    0.032300
C        4.523719    0.706896    0.323380
C        3.170596    1.100393    0.202624
H        4.964363   -2.682218    0.172753
H        2.693743   -3.113097   -0.093858
H        6.107901   -0.667766    0.411663
H        5.241738    1.516563    0.446562
C        1.282275    2.329804    0.072938
H        0.544065    3.120091    0.039957
C        2.656432    2.427033    0.224598
H        3.232823    3.336070    0.338430
O        0.691822   -1.646187   -0.221515
N        0.904627    1.024587   -0.042511
Pd      -0.802309   -0.057128   -0.286588
C       -2.333874    1.263832   -0.363935
C       -3.182175    0.040464   -0.512394
H       -2.264693    1.922055   -1.231008
H       -2.445037    1.814876    0.572354
H       -2.473021   -0.902883   -0.514755
H       -3.630940   -0.044684   -1.509600
C       -4.210477   -0.258708    0.597556
H       -3.699307   -0.115101    1.559824
C       -4.711631   -1.707387    0.528351
H       -3.887333   -2.422861    0.634462
H       -5.434441   -1.909393    1.326678
H       -5.210491   -1.906783   -0.429039
C       -5.376788    0.737819    0.513773
H       -5.028190    1.773571    0.589160
H       -5.914233    0.632062   -0.437660
H       -6.095151    0.562389    1.322580

36
Pd-L-t_174, G=-801.367687 a.u.
C       -3.506916    1.589412    0.176783
C       -2.259101    1.003311    0.045074
C       -2.150014   -0.388489    0.061096
C       -3.278529   -1.238050    0.208767
C       -4.548488   -0.633876    0.342781
C       -4.643313    0.750437    0.325087
H       -5.443374   -1.240366    0.458214
H       -5.617083    1.222173    0.427570
C       -1.375625   -2.443669    0.012625
H       -0.631698   -3.226945   -0.057991
N       -1.000102   -1.123069   -0.057465
O       -1.034836    1.662634   -0.109337
C       -2.745524   -2.567184    0.173699
H       -3.295376   -3.495801    0.255672
C       -1.045340    3.085043   -0.150740
H       -0.008537    3.399165   -0.280396
H       -1.648393    3.443362   -0.993344
H       -1.442144    3.496788    0.784754
H       -3.633837    2.666503    0.169391
Pd       0.651552    0.012372   -0.267747
C        2.141986   -1.316795   -0.406062
C        3.057081   -0.129687   -0.521970
H        2.032344   -1.941928   -1.292878
H        2.231212   -1.904837    0.509505
H        2.405789    0.836050   -0.480445
H        3.502407   -0.046064   -1.521061
C        4.116380    0.054398    0.584368
H        3.606424   -0.084347    1.548029
C        4.720374    1.464646    0.555583
H        3.951707    2.234388    0.697581
H        5.464749    1.587546    1.350007
H        5.221237    1.660458   -0.401407
C        5.207141   -1.019582    0.453284
H        4.786520   -2.030021    0.498646
H        5.742126   -0.920107   -0.500112
H        5.943267   -0.924199    1.259332

36
Pd-L-t_175, G=-801.350988 a.u.
C       -3.425233    1.164109    0.219840
C       -2.254729    0.456347   -0.030740
C       -2.066894   -0.936384    0.048360
C       -3.240480   -1.620491    0.450507
C       -4.446226   -0.936621    0.700126
C       -4.578319    0.445226    0.595251
H       -3.217839   -2.698686    0.562789
H       -5.310601   -1.526925    0.995981
H       -5.519421    0.943771    0.802986
C       -0.665339   -2.895439   -0.073115
H        0.316390   -3.196815   -0.443576
H       -0.738094   -3.194528    0.987589
H       -1.417646   -3.475773   -0.630892
C       -1.763537    2.595237   -0.317039
H       -1.079797    3.394541   -0.558225
N       -0.853687   -1.475663   -0.282384
O       -1.223175    1.321959   -0.358676
C       -3.074548    2.556734    0.019600
H       -3.724815    3.415427    0.118704
Pd       0.647548   -0.104627   -0.383409
C        2.303440   -1.226288   -0.292077
C        3.094619    0.046866   -0.452744
H        2.346604   -1.933293   -1.122410
H        2.394161   -1.723941    0.676091
H        2.348232    0.924975   -0.547074
H        3.612016    0.089363   -1.419795
C        4.039715    0.433891    0.703427
H        3.471004    0.324200    1.637729
C        4.500034    1.893165    0.587570
H        3.649031    2.585274    0.601796
H        5.162142    2.162411    1.418077
H        5.053980    2.059392   -0.345516
C        5.239969   -0.523871    0.751170
H        4.920718   -1.566439    0.857183
H        5.838453   -0.446988   -0.165954
H        5.894672   -0.284071    1.596629

40
Pd-L-t_176, G=-1107.431608 a.u.
C       -3.688443   -1.054053    0.302106
C       -2.373169   -0.611060    0.130079
C       -2.139595    0.770202    0.021652
C       -3.198542    1.732529    0.080722
C       -4.508431    1.255074    0.254362
C       -4.739987   -0.118276    0.362461
H       -3.912030   -2.115083    0.390247
H       -5.346908    1.946571    0.305475
H       -5.756739   -0.478605    0.496629
C       -1.199915    2.726686   -0.201186
H       -0.392065    3.437542   -0.334460
C       -0.738266   -2.646845    1.524431
H        0.159277   -3.271321    1.474581
H       -0.673812   -2.004898    2.406774
H       -1.620487   -3.290165    1.615402
N       -0.927153    1.379771   -0.149638
C       -1.054137   -2.808528   -1.350135
H       -0.160021   -3.435246   -1.426359
H       -1.927913   -3.446303   -1.176358
H       -1.189047   -2.269093   -2.291194
C       -2.552505    2.998931   -0.067611
H       -3.015161    3.977414   -0.075804
P       -0.858333   -1.588565    0.018848
Pd       0.723816    0.028700   -0.247244
C        2.430258   -1.100680   -0.353014
C        3.192623    0.192626   -0.526752
H        2.455002   -1.777624   -1.209112
H        2.640568   -1.633251    0.578252
H        2.454646    1.077829   -0.490766
H        3.608619    0.286461   -1.538245
C        4.260737    0.520507    0.539485
H        3.794876    0.364411    1.523433
C        4.712824    1.984179    0.448925
H        3.870861    2.673653    0.585547
H        5.459928    2.213052    1.217393
H        5.166442    2.196404   -0.528039
C        5.455891   -0.436078    0.413772
H        5.145368   -1.483151    0.498870
H        5.954592   -0.311685   -0.556418
H        6.197478   -0.238325    1.196333

34
Pd-L-t_177, G=-1123.188147 a.u.
C        4.603831   -1.407213    0.249763
C        3.298999   -1.836238    0.101216
C        2.086703   -1.095910   -0.004117
C        5.147893   -0.104541    0.343670
C        2.034063    0.322860    0.031428
C        4.475042    1.097992    0.307608
C        3.088472    1.308421    0.169042
H        5.338422   -2.209186    0.303469
H        3.162100   -2.913599    0.055779
H        6.228135   -0.052976    0.457767
H        5.078725    2.000042    0.395953
C        1.087387    2.317106   -0.011753
H        0.270462    3.022889   -0.077757
C        2.440573    2.569381    0.136632
H        2.918016    3.537425    0.213497
N        0.842503    0.977761   -0.074546
S        0.619159   -1.999417   -0.184681
Pd      -0.892891   -0.082102   -0.284393
C       -2.360590    1.361076   -0.382625
C       -3.245008    0.173093   -0.497859
H       -2.252824    1.989364   -1.266751
H       -2.427421    1.929916    0.546248
H       -2.565920   -0.816483   -0.483201
H       -3.695959    0.069996   -1.492132
C       -4.272874   -0.078674    0.624077
H       -3.752308    0.074351    1.579636
C       -4.810177   -1.515530    0.590949
H       -4.003449   -2.248425    0.710667
H       -5.533809   -1.680143    1.397049
H       -5.318770   -1.724635   -0.359236
C       -5.414946    0.944368    0.523289
H       -5.039783    1.972234    0.574113
H       -5.959584    0.831176   -0.423169
H       -6.133329    0.803912    1.338944

36
Pd-L-t_178, G=-1124.364928 a.u.
C        3.626796    1.286317   -0.665439
C        2.341468    0.859061   -0.341952
C        2.118446   -0.500415   -0.095526
C        3.175527   -1.461376   -0.153057
C        4.468461   -1.004802   -0.464084
C        4.680777    0.349844   -0.715101
H        5.301826   -1.701848   -0.515771
H        5.679661    0.698646   -0.963282
C        1.216210   -2.452932    0.356118
H        0.425122   -3.149184    0.603478
N        0.935827   -1.111969    0.217703
C        2.557194   -2.717054    0.147461
H        3.034809   -3.686451    0.205221
H        3.818031    2.333970   -0.880974
S        0.915755    1.946607   -0.249744
C        1.159517    2.733824    1.396389
H        0.286970    3.363512    1.591173
H        1.251231    1.970142    2.170534
H        2.058071    3.354027    1.369091
Pd      -0.724955    0.054842    0.222314
C       -2.188826   -1.313149    0.557644
C       -3.110519   -0.139898    0.467456
H       -2.075189   -1.782736    1.534723
H       -2.240069   -2.035997   -0.258204
H       -2.462375    0.829718    0.287187
H       -3.575538    0.103960    1.430711
C       -4.142593   -0.129395   -0.679103
H       -3.610418   -0.418227   -1.596236
C       -4.741374    1.267912   -0.887373
H       -3.966409    2.005146   -1.130183
H       -5.466184    1.263747   -1.708908
H       -5.264530    1.611659    0.014517
C       -5.240177   -1.169343   -0.406386
H       -4.821721   -2.174139   -0.283452
H       -5.795805   -0.921771    0.507485
H       -5.957880   -1.200414   -1.233864

40
Pd-L-t_179, G=-841.032720 a.u.
C       -3.313091    1.420344    0.091802
C       -2.170576    0.613513    0.021072
C       -2.169701   -0.770081    0.120527
C       -3.419210   -1.369164    0.304821
C       -4.587567   -0.590035    0.380906
C       -4.555884    0.799349    0.277162
H       -3.501800   -2.447776    0.391478
H       -5.538306   -1.093241    0.524576
H       -5.469879    1.380928    0.338404
C       -0.937272   -2.452204   -1.136929
H        0.020226   -2.971535   -1.204537
H       -1.735958   -3.192830   -1.014684
H       -1.111478   -1.882978   -2.051184
C       -1.493723    2.712642   -0.208372
H       -0.718016    3.448513   -0.350789
N       -0.903428   -1.516114    0.030213
C       -0.665444   -2.286081    1.291060
H       -1.459967   -3.024497    1.448436
H        0.291178   -2.805889    1.215370
H       -0.642858   -1.596528    2.136171
O       -1.049287    1.388980   -0.162152
C       -2.833963    2.778997   -0.061309
H       -3.424821    3.684279   -0.060567
Pd       0.722730   -0.077289   -0.251623
C        2.382051   -1.227913   -0.353351
C        3.097340    0.063299   -0.523048
H        2.325059   -1.891564   -1.217246
H        2.534932   -1.755308    0.590389
H        2.275081    0.924052   -0.491469
H        3.481512    0.201279   -1.540206
C        4.119033    0.480352    0.557515
H        3.658179    0.285566    1.536047
C        4.455956    1.973818    0.462832
H        3.566606    2.600942    0.603488
H        5.181539    2.252816    1.233074
H        4.896116    2.220359   -0.511194
C        5.379553   -0.390161    0.425566
H        5.151768   -1.457426    0.523786
H        5.866057   -0.234913   -0.545154
H        6.102524   -0.128059    1.204643

34
Pd-L-t_180, G=-820.431312 a.u.
C        4.246954   -1.964714    0.095770
C        2.892589   -2.125353   -0.049233
C        1.839230   -1.139640   -0.084666
C        5.048934   -0.791779    0.256791
C        2.152401    0.257016    0.044331
C        4.652695    0.517778    0.308992
C        3.316542    1.001962    0.210950
H        4.815703   -2.891713    0.087081
H        2.515395   -3.138768   -0.157596
H        6.115905   -0.975058    0.349220
H        5.423666    1.272698    0.437527
C        1.556432    2.402254    0.134268
H        0.814187    3.185025    0.115227
C        2.901285    2.383407    0.265767
H        3.546130    3.242387    0.388998
O        0.637948   -1.510476   -0.230180
O        1.073311    1.119077   -0.002313
Pd      -0.905836    0.026890   -0.280777
C       -2.480950    1.335966   -0.347357
C       -3.260032    0.105310   -0.502568
H       -2.355918    1.984694   -1.215307
H       -2.546568    1.862402    0.606752
H       -2.435908   -0.815895   -0.497696
H       -3.653473   -0.040443   -1.514614
C       -4.249694   -0.314186    0.602894
H       -3.764838   -0.117470    1.568764
C       -4.594807   -1.806461    0.518610
H       -3.705743   -2.437010    0.640993
H       -5.304715   -2.078235    1.305700
H       -5.058107   -2.052699   -0.444661
C       -5.508749    0.563716    0.494482
H       -5.272635    1.629276    0.589697
H       -6.015342    0.411452   -0.466261
H       -6.216326    0.301964    1.287692

32
Pd-L-t_181, G=-781.942953 a.u.
C        1.928718    2.316772    0.175664
C        3.259819    2.121285    0.324716
C        3.506747    0.691648    0.256641
C        2.255140    0.118576    0.064612
C        4.616166   -0.171392    0.332139
C        1.931430   -1.240597   -0.069377
C        3.071619   -2.072676    0.011993
C        4.359482   -1.538633    0.206097
H        5.623466    0.203855    0.480721
H        1.297714    3.191455    0.158671
H        3.991915    2.905003    0.467810
H        5.195248   -2.232764    0.259854
O        1.269072    1.104248    0.011912
O        0.689789   -1.635708   -0.248596
H        2.931267   -3.145803   -0.079856
Pd      -0.629246    0.019409   -0.289567
C       -2.171400    1.380095   -0.365248
C       -2.970771    0.152804   -0.520578
H       -2.064574    2.031530   -1.233229
H       -2.258619    1.915933    0.581733
H       -2.189067   -0.790394   -0.534499
H       -3.395369    0.028420   -1.523391
C       -3.966849   -0.233995    0.589603
H       -3.467248   -0.053187    1.551124
C       -4.355587   -1.716361    0.515311
H       -3.480185   -2.367323    0.623921
H       -5.063262   -1.971086    1.311565
H       -4.835959   -1.950936   -0.443338
C       -5.204219    0.674102    0.503192
H       -4.934717    1.732632    0.586729
H       -5.728534    0.533382   -0.450714
H       -5.909406    0.438379    1.307876

32
Pd-L-t_182, G=-1166.714381 a.u.
C       -1.483916    2.449631   -0.228407
C       -2.818024    2.602146   -0.102693
C       -3.386318    1.279469    0.063594
C       -2.294177    0.403285    0.021773
C       -4.671676    0.745818    0.239198
C       -2.431857   -0.967965    0.146115
C       -3.701079   -1.503073    0.320000
C       -4.808724   -0.634971    0.364474
H       -5.542223    1.392203    0.276706
H       -0.660896    3.132030   -0.370092
H       -3.350870    3.542574   -0.124334
H       -5.795135   -1.065992    0.500781
O       -1.121022    1.097612   -0.155820
H       -3.835764   -2.574579    0.419854
Cl      -0.986019   -2.001321    0.079553
Pd       0.773802   -0.248707   -0.244580
C        2.481074   -1.348534   -0.342245
C        3.147739   -0.043901   -0.509254
H        2.401987   -2.009077   -1.206701
H        2.606960   -1.867119    0.610115
H        2.271465    0.782962   -0.475391
H        3.515412    0.119026   -1.528692
C        4.139655    0.426967    0.577309
H        3.686366    0.205503    1.553233
C        4.398621    1.935685    0.483744
H        3.478882    2.516472    0.627293
H        5.109482    2.248472    1.254402
H        4.825439    2.206256   -0.489696
C        5.442693   -0.379662    0.442977
H        5.269590   -1.456789    0.544638
H        5.920157   -0.201330   -0.528069
H        6.150671   -0.077900    1.221297

32
Pd-L-t_183, G=-806.342276 a.u.
C       -1.722604    2.389049   -0.199466
C       -3.064762    2.389779   -0.055966
C       -3.484832    1.009705    0.096698
C       -2.302264    0.268768    0.028054
C       -4.694843    0.319584    0.279235
C       -2.280136   -1.107142    0.131870
C       -3.457896   -1.803178    0.311219
C       -4.661552   -1.069991    0.383093
H       -5.637595    0.852909    0.338331
H       -0.982740    3.161107   -0.339851
H       -3.696200    3.267382   -0.057300
H       -5.588056   -1.616637    0.524097
O       -1.210043    1.084264   -0.152199
H       -3.448112   -2.884442    0.393490
F       -1.049309   -1.742750    0.049113
Pd       0.709593   -0.238451   -0.252654
C        2.357998   -1.425273   -0.339577
C        3.082317   -0.160770   -0.507079
H        2.230838   -2.080323   -1.203114
H        2.438165   -1.943999    0.618134
H        2.216819    0.705445   -0.478798
H        3.450154   -0.002833   -1.527075
C        4.075961    0.293062    0.582895
H        3.615302    0.080246    1.557053
C        4.367254    1.795926    0.489548
H        3.459996    2.396373    0.631132
H        5.082681    2.092561    1.262204
H        4.802499    2.057201   -0.482624
C        5.361466   -0.542826    0.449639
H        5.164147   -1.615601    0.552207
H        5.844574   -0.375306   -0.520424
H        6.073731   -0.254857    1.229235

36
Pd-L-t_184, G=-821.608868 a.u.
C       -1.546643    2.585775   -0.199968
C       -2.887337    2.646268   -0.053586
C       -3.366492    1.285910    0.094573
C       -2.223904    0.489274    0.021281
C       -4.609525    0.656583    0.276906
C       -2.226251   -0.896219    0.115976
C       -3.458847   -1.515224    0.296154
C       -4.629849   -0.730433    0.373857
H       -5.526967    1.231686    0.340065
H       -0.773559    3.324867   -0.339138
H       -3.479916    3.550487   -0.050168
H       -5.576869   -1.241347    0.514708
O       -1.096874    1.261840   -0.158493
O       -0.988649   -1.528021    0.020608
H       -3.537654   -2.592590    0.378392
C       -0.962304   -2.969577    0.103609
H       -1.351299   -3.291390    1.073439
H       -1.551795   -3.397720   -0.711652
H        0.081392   -3.260934    0.003780
Pd       0.728239   -0.146124   -0.259156
C        2.378176   -1.322465   -0.359856
C        3.090628   -0.043208   -0.511792
H        2.283661   -1.969876   -1.232992
H        2.488661   -1.854057    0.587514
H        2.231346    0.818411   -0.479523
H        3.466244    0.123177   -1.527511
C        4.083986    0.397115    0.583828
H        3.620911    0.175171    1.554974
C        4.375815    1.900999    0.508141
H        3.467680    2.499531    0.652284
H        5.088192    2.190364    1.286506
H        4.814478    2.172689   -0.459724
C        5.370684   -0.435441    0.447856
H        5.173989   -1.509685    0.536014
H        5.857745   -0.256253   -0.518258
H        6.080134   -0.157531    1.233679

38
Pd-L-t_185, G=-1126.428204 a.u.
C       -4.502071    1.311428    0.656352
C       -3.219283    1.689831    0.346961
C       -2.074754    0.911868   -0.046836
C       -5.122854    0.021832    0.680729
C       -2.146501   -0.517090   -0.017707
C       -4.545245   -1.196797    0.466635
C       -3.168167   -1.446496    0.178211
H       -5.168588    2.132631    0.909696
H       -3.043087    2.760277    0.388342
H       -6.184797    0.022909    0.910943
H       -5.178111   -2.076926    0.543164
C       -1.254680   -2.568560   -0.182608
H       -0.415791   -3.228855   -0.334876
C       -2.569619   -2.752512    0.056921
H       -3.080463   -3.700807    0.149082
O       -0.967593   -1.218695   -0.231279
P       -0.593888    1.635548   -0.642354
C       -0.601103    3.428496   -0.171297
H        0.365928    3.840335   -0.473775
H       -1.378696    3.983322   -0.705173
H       -0.717926    3.576118    0.907087
Pd       1.033968   -0.116873   -0.391926
C        2.557757   -1.580145   -0.282171
C        3.387051   -0.395298   -0.360553
H        2.461248   -2.214918   -1.162371
H        2.471098   -2.088910    0.678136
H        2.580399    0.604156   -0.446918
H        3.872250   -0.251719   -1.331861
C        4.265361    0.015277    0.835736
H        3.679819   -0.159108    1.748384
C        4.661314    1.496184    0.777168
H        3.783279    2.152682    0.806709
H        5.297080    1.754356    1.629496
H        5.225327    1.720281   -0.136601
C        5.505942   -0.896139    0.864019
H        5.231617   -1.953373    0.945225
H        6.110749   -0.769481   -0.042063
H        6.136299   -0.641760    1.722181

40
Pd-L-t_186, G=-1127.671848 a.u.
C        3.313288   -1.515318   -0.215189
C        2.224055   -0.646504   -0.085451
C        2.292935    0.742770   -0.078368
C        3.584185    1.274496   -0.216294
C        4.706220    0.439084   -0.349747
C        4.589873   -0.951069   -0.351179
H        3.727765    2.351280   -0.220791
H        5.687580    0.891008   -0.454023
H        5.468921   -1.579225   -0.455141
C        0.653977    2.817759   -1.332796
H       -0.240018    3.444058   -1.250936
H        1.536380    3.464597   -1.369278
H        0.592977    2.243267   -2.261130
C        1.428879   -2.728844   -0.017722
H        0.615028   -3.431324    0.065847
C        0.973978    2.780729    1.556325
H        1.844478    3.429324    1.415132
H        0.084974    3.405446    1.688972
H        1.116527    2.182360    2.460338
O        1.054310   -1.381600    0.037030
C        2.763461   -2.854622   -0.167367
H        3.305003   -3.787796   -0.236870
P        0.724976    1.668268    0.107170
Pd      -0.837808   -0.178151    0.263838
C       -2.353326   -1.641716    0.429908
C       -3.179420   -0.457113    0.516558
H       -2.147372   -2.210778    1.335633
H       -2.366166   -2.217281   -0.495892
H       -2.367130    0.553417    0.446263
H       -3.554889   -0.242658    1.522683
C       -4.184583   -0.128234   -0.601564
H       -3.702125   -0.367116   -1.558872
C       -4.581795    1.353470   -0.603008
H       -3.716799    2.006074   -0.773723
H       -5.308213    1.552528   -1.396670
H       -5.044569    1.641308    0.348982
C       -5.415399   -1.037640   -0.430497
H       -5.144796   -2.098183   -0.467466
H       -5.918385   -0.847064    0.525254
H       -6.137103   -0.843019   -1.230294

34
Pd-L-t_187, G=-1143.404930 a.u.
C        4.563418   -1.573365    0.198309
C        3.236191   -1.910835    0.056254
C        2.058999   -1.095336   -0.024398
C        5.198069   -0.304406    0.311128
C        2.160916    0.321091    0.043944
C        4.615155    0.936434    0.305311
C        3.228611    1.221586    0.183406
H        5.243081   -2.421574    0.229343
H        3.026471   -2.975082   -0.007705
H        6.279407   -0.330961    0.414245
H        5.267983    1.799648    0.403134
C        1.319059    2.393768    0.047036
H        0.487868    3.079351   -0.005363
C        2.653916    2.542375    0.181712
H        3.192869    3.475195    0.271518
O        0.993198    1.058325   -0.038446
S        0.560009   -1.900667   -0.203567
Pd      -0.983002   -0.011536   -0.278887
C       -2.499734    1.427928   -0.368538
C       -3.324738    0.237092   -0.489298
H       -2.330897    2.039653   -1.254633
H       -2.520315    1.972492    0.576388
H       -2.525804   -0.748866   -0.467042
H       -3.719096    0.068910   -1.497261
C       -4.317602   -0.130564    0.629733
H       -3.822622    0.075581    1.588294
C       -4.708508   -1.613310    0.583990
H       -3.839075   -2.267508    0.721187
H       -5.424305   -1.842745    1.379146
H       -5.181799   -1.869529   -0.371833
C       -5.551756    0.780962    0.505160
H       -5.283750    1.840833    0.574041
H       -6.066946    0.620877   -0.449710
H       -6.262667    0.557893    1.307205

32
Pd-L-t_188, G=-1104.959373 a.u.
C       -1.707497    2.471409   -0.169761
C       -3.052179    2.513013   -0.031388
C       -3.505029    1.144176    0.105177
C       -2.348962    0.358399    0.034937
C       -4.740937    0.500490    0.276443
C       -2.295425   -1.031187    0.119502
C       -3.548191   -1.642813    0.290436
C       -4.733589   -0.890400    0.365784
H       -5.667108    1.063499    0.337000
H       -0.949186    3.228110   -0.299019
H       -3.659662    3.407734   -0.025950
H       -5.673752   -1.419290    0.498570
O       -1.238146    1.168773   -0.134408
H       -3.595487   -2.725249    0.365600
S       -0.775244   -1.937015    0.018805
Pd       0.685201   -0.138832   -0.244228
C        2.377020   -1.211641   -0.343219
C        3.168514    0.065813   -0.514921
H        2.358173   -1.888399   -1.198203
H        2.542318   -1.746611    0.594363
H        2.443124    0.950416   -0.482701
H        3.592682    0.142814   -1.524463
C        4.237066    0.361455    0.559667
H        3.758706    0.222470    1.539863
C        4.734672    1.810123    0.467280
H        3.913593    2.526213    0.596176
H        5.482788    2.018178    1.240495
H        5.201577    2.005434   -0.506881
C        5.402408   -0.632830    0.445093
H        5.059563   -1.669449    0.534000
H        5.911159   -0.528810   -0.522181
H        6.144123   -0.454779    1.232031

36
Pd-L-t_189, G=-1144.614352 a.u.
C        1.457140    2.542391    0.711448
C        2.753447    2.753058    0.400890
C        3.283002    1.493265   -0.079432
C        2.216544    0.588223   -0.010028
C        4.517152    1.032009   -0.561279
C        2.299597   -0.745403   -0.391996
C        3.532386   -1.184065   -0.885185
C        4.623601   -0.300622   -0.957446
H        5.370748    1.698380   -0.633000
H        0.669469    3.168186    1.100668
H        3.282275    3.691034    0.497234
H        5.568903   -0.670049   -1.341610
O        1.089846    1.214233    0.472159
H        3.645514   -2.211005   -1.218951
S        0.865317   -1.821720   -0.285621
C        1.191571   -2.725936    1.288889
H        0.326170   -3.367065    1.471562
H        2.081152   -3.343155    1.147316
H        1.332816   -2.029915    2.116117
Pd      -0.785327   -0.181592    0.263036
C       -2.482490   -1.264126    0.051887
C       -3.200708   -0.003089    0.392165
H       -2.499405   -2.070857    0.785830
H       -2.556050   -1.616596   -0.978314
H       -2.388562    0.828198    0.576393
H       -3.670711   -0.050442    1.381504
C       -4.138439    0.599936   -0.678741
H       -3.596580    0.582681   -1.634803
C       -4.499341    2.053079   -0.345889
H       -3.608963    2.692549   -0.297907
H       -5.162976    2.468129   -1.110715
H       -5.020371    2.121968    0.616958
C       -5.394897   -0.276011   -0.810026
H       -5.147850   -1.308999   -1.079533
H       -5.961030   -0.296355    0.129268
H       -6.054753    0.123936   -1.586532

38
Pd-L-t_190, G=-836.068700 a.u.
C        3.265259    1.676846    0.290463
C        2.637831    2.876124    0.271412
C        1.033812    1.310547    0.012093
H        3.033100    3.876132    0.363485
N        1.276474    2.631789    0.101296
N        2.269071    0.716421    0.130190
C        0.275295    3.696279    0.026493
H        0.324911    4.309747    0.929670
H        0.463830    4.320007   -0.851331
H       -0.708503    3.241110   -0.052219
H        4.309837    1.438420    0.403284
C        2.407373   -0.692225    0.083294
C        3.638439   -1.333332    0.198853
N        1.250074   -1.354758   -0.082533
C        3.657926   -2.725811    0.137970
H        4.556408   -0.773852    0.331823
C        1.281617   -2.696905   -0.140122
C        2.462764   -3.424050   -0.034325
H        4.601077   -3.255867    0.224671
H        0.324847   -3.189598   -0.275559
H        2.441202   -4.506682   -0.086321
Pd      -0.492095    0.022061   -0.229693
C       -2.193075    1.124006   -0.389152
C       -2.886659   -0.198093   -0.538392
H       -2.188660    1.768469   -1.268756
H       -2.416391    1.669649    0.529805
H       -2.087130   -1.050905   -0.466823
H       -3.262600   -0.352189   -1.556549
C       -3.942875   -0.572369    0.525498
H       -3.504063   -0.357530    1.510396
C       -4.294240   -2.064466    0.464260
H       -3.413880   -2.695926    0.639232
H       -5.039079   -2.318481    1.225252
H       -4.714969   -2.332482   -0.512941
C       -5.193291    0.302732    0.346710
H       -4.957328    1.370279    0.416544
H       -5.661597    0.123410   -0.629123
H       -5.935002    0.071611    1.118330

40
Pd-L-t_191, G=-912.281107 a.u.
C        2.976779    1.501235    0.203614
C        2.409966    2.750193    0.195604
C        0.698846    1.275339   -0.037976
H        2.858894    3.727460    0.280505
N        1.037492    2.580936    0.048850
N        1.895248    0.622261    0.058335
C        0.095810    3.700238   -0.004552
H        0.165925    4.283958    0.916807
H        0.329186    4.337493   -0.861370
H       -0.909961    3.299778   -0.108871
C        2.034131   -0.758947    0.017128
C        3.326264   -1.303365    0.126238
N        0.900630   -1.458279   -0.126299
C        3.400048   -2.707451    0.076432
C        1.005593   -2.795338   -0.170659
C        2.235997   -3.453221   -0.072590
H        4.365497   -3.198972    0.154434
H        0.079156   -3.347193   -0.287790
H        2.268615   -4.536239   -0.113866
C        4.456955   -0.407439    0.277338
H        5.448288   -0.841258    0.360514
C        4.292817    0.942152    0.315115
H        5.138649    1.611056    0.428041
Pd      -0.848900   -0.007156   -0.249236
C       -2.518172    1.137334   -0.379568
C       -3.258782   -0.161234   -0.511865
H       -2.504805    1.779648   -1.260691
H       -2.700145    1.692667    0.542616
H       -2.486964   -1.037872   -0.454471
H       -3.660960   -0.302434   -1.521873
C       -4.306131   -0.495433    0.573995
H       -3.839744   -0.295715    1.549365
C       -4.711905   -1.974024    0.522287
H       -3.851291   -2.636396    0.679778
H       -5.449578   -2.200414    1.298842
H       -5.162076   -2.227413   -0.445655
C       -5.527723    0.423846    0.419402
H       -5.252552    1.482391    0.483529
H       -6.021555    0.261188   -0.546731
H       -6.261734    0.219710    1.205868

36
Pd-L-t_192, G=-797.538058 a.u.
C        3.558865    1.098996    0.311456
C        2.374855   -1.128058    0.095468
C        3.328694   -2.130352    0.197520
C        3.099749    2.381625    0.291505
C        1.319853    1.022962    0.022120
H        3.623558    3.319923    0.387819
N        1.725018    2.318436    0.115786
N        2.457075    0.282461    0.145936
C        0.858706    3.482054    0.005738
H        1.064019    4.176659    0.825670
H        1.019804    3.993952   -0.949021
H       -0.174489    3.145912    0.064559
C        1.256086   -2.980937   -0.108057
H        0.392446   -3.619411   -0.244528
C        2.591633   -3.336762    0.063696
H        2.992891   -4.342110    0.089687
H        4.554922    0.704465    0.432147
H        4.395522   -2.021373    0.345708
N        1.121588   -1.620460   -0.088774
Pd      -0.344910   -0.067563   -0.231871
C       -1.908951    1.244321   -0.388218
C       -2.760342    0.010157   -0.548576
H       -1.863643    1.896535   -1.262294
H       -2.100811    1.810933    0.526943
H       -2.084273   -0.934879   -0.493792
H       -3.170422   -0.079920   -1.562418
C       -3.853354   -0.235100    0.513431
H       -3.387463   -0.084648    1.497912
C       -4.389804   -1.671498    0.450042
H       -3.591031   -2.405390    0.611525
H       -5.156565   -1.838636    1.215093
H       -4.845465   -1.878993   -0.527059
C       -4.989009    0.786854    0.354334
H       -4.617446    1.815247    0.420354
H       -5.484848    0.670879   -0.618430
H       -5.748493    0.650134    1.132790

38
Pd-L-t_193, G=-873.745806 a.u.
C        3.155547    1.148503    0.219226
C        2.002400   -0.967769    0.013305
C        3.186023   -1.702230    0.120254
C        4.395914   -0.958791    0.283312
C        4.388341    0.423252    0.332028
C        2.697826    2.458330    0.213908
C        0.860389    1.138363   -0.039864
H        5.348192   -1.476412    0.371798
H        5.311026    0.979345    0.455734
H        3.225667    3.393965    0.306064
N        1.313977    2.415920    0.056204
N        1.991205    0.397887    0.061572
C        0.471215    3.600686    0.002624
H        0.557979    4.169604    0.933723
H        0.767920    4.238131   -0.836229
H       -0.561373    3.282057   -0.132404
C        1.339775   -2.988078   -0.136789
H        0.640212   -3.807154   -0.246736
C        2.719398   -3.057976    0.017215
H        3.312946   -3.962496    0.050936
N        0.882131   -1.675198   -0.140121
Pd      -0.730296   -0.108007   -0.263348
C       -2.326858    1.137634   -0.385124
C       -3.172096   -0.104744   -0.524922
H       -2.299281    1.789187   -1.260362
H       -2.489945    1.703752    0.535364
H       -2.483367   -1.034007   -0.491759
H       -3.610724   -0.190772   -1.527167
C       -4.233596   -0.355819    0.567368
H       -3.739891   -0.209037    1.538754
C       -4.767098   -1.793593    0.511497
H       -3.961752   -2.525814    0.645689
H       -5.510716   -1.967116    1.297585
H       -5.250353   -1.997265   -0.453008
C       -5.376331    0.663495    0.446232
H       -5.007184    1.693079    0.508935
H       -5.898912    0.552040   -0.512905
H       -6.113129    0.519380    1.244786

35
Pd-L-t_194, G=-780.333949 a.u.
C       -2.285630   -1.002874    0.151640
C       -3.202401   -2.052392    0.324525
C       -2.460330   -3.244005    0.287424
C       -1.120386   -2.880349    0.093619
N       -1.018003   -1.535064    0.012488
H       -4.272662   -1.958000    0.459700
H       -2.839769   -4.252828    0.388039
H       -0.246398   -3.512600    0.010707
C       -2.435597    0.423502    0.097877
C       -3.672356    1.094074    0.223929
N       -1.287342    1.144104   -0.088864
C       -3.717854    2.475064    0.157970
H       -4.575800    0.512108    0.371614
C       -1.348480    2.484348   -0.151209
C       -2.531628    3.199521   -0.034412
H       -4.668290    2.993294    0.254647
H       -0.400406    2.993419   -0.301791
H       -2.526146    4.282532   -0.091967
Pd       0.459088   -0.173681   -0.246838
C        2.146973   -1.289226   -0.403613
C        2.832075    0.032830   -0.547292
H        2.132207   -1.932521   -1.283900
H        2.356434   -1.840762    0.514984
H        2.012862    0.883269   -0.498828
H        3.231005    0.195737   -1.556129
C        3.857120    0.430024    0.534470
H        3.402650    0.204700    1.509434
C        4.180477    1.929308    0.487174
H        3.281729    2.539106    0.641461
H        4.903278    2.199089    1.265249
H        4.615793    2.208935   -0.481138
C        5.130481   -0.416645    0.385799
H        4.909556   -1.487812    0.443473
H        5.617390   -0.224954   -0.579336
H        5.851118   -0.175735    1.175569

35
Pd-L-t_195, G=-800.580869 a.u.
C       -1.246369    3.027848   -0.073669
C       -2.556403    3.350616    0.085386
C       -3.274444    2.119606    0.192663
C       -2.358767    1.107450    0.092780
O       -1.102119    1.661261   -0.071927
H       -0.337416    3.595410   -0.196162
H       -2.969856    4.348287    0.122479
H       -4.341371    2.011974    0.327096
C       -2.435894   -0.341593    0.121148
C       -3.667139   -0.995654    0.283404
N       -1.284227   -1.054348   -0.014258
C       -3.711219   -2.382326    0.305746
H       -4.573684   -0.410816    0.389671
C       -1.336614   -2.401769    0.008442
C       -2.522485   -3.103995    0.165476
H       -4.659339   -2.895769    0.430677
H       -0.391590   -2.918681   -0.104032
H       -2.509929   -4.188003    0.176795
Pd       0.508776    0.026522   -0.252483
C        1.959525   -1.364752   -0.418340
C        2.871304   -0.198171   -0.540500
H        1.788313   -1.969911   -1.309723
H        2.023226   -1.947826    0.502646
H        2.194871    0.780454   -0.469236
H        3.271699   -0.080922   -1.553835
C        3.946269    0.006948    0.548857
H        3.460542   -0.151364    1.521798
C        4.516764    1.430353    0.511226
H        3.738650    2.184821    0.682461
H        5.277480    1.559213    1.287302
H        4.990433    1.642794   -0.455102
C        5.052023   -1.046975    0.374045
H        4.657184   -2.067397    0.432413
H        5.556193   -0.932953   -0.593403
H        5.808131   -0.934446    1.157598

37
Pd-L-t_196, G=-876.771326 a.u.
C       -4.515386    1.101293    0.225615
C       -3.190338    1.543735    0.081504
C       -2.035934    0.739437   -0.000873
C       -4.984990   -0.208374    0.318275
C       -1.861044   -0.637957    0.031395
C       -4.279586   -1.421449    0.293456
C       -2.906936   -1.644548    0.168419
H       -5.269783    1.883094    0.270224
H       -6.061793   -0.305228    0.425941
H       -4.890250   -2.317453    0.384488
O       -0.928251    1.533430   -0.136896
N       -0.652216   -1.234630   -0.064861
C       -0.871227   -2.590571    0.004008
H       -0.037942   -3.277817   -0.053066
C       -1.368526    2.850066   -0.142622
C       -2.709802    2.906914   -0.014779
H       -3.313605    3.803185    0.010726
H       -0.593402    3.593500   -0.245402
C       -2.212999   -2.885606    0.144805
H       -2.653507   -3.869917    0.222200
Pd       1.011099   -0.022314   -0.271602
C        2.571144   -1.286933   -0.386253
C        3.397029   -0.052147   -0.503616
H        2.466079   -1.915092   -1.271304
H        2.654603   -1.853197    0.543045
H        2.659228    0.871439   -0.461592
H        3.816603    0.073497   -1.508267
C        4.432644    0.231183    0.606583
H        3.934703    0.055607    1.570411
C        4.913997    1.687003    0.561943
H        4.086035    2.393131    0.702936
H        5.645977    1.873954    1.353799
H        5.396943    1.915988   -0.396032
C        5.606219   -0.752826    0.473537
H        5.275129   -1.795427    0.536806
H        6.125644   -0.619562   -0.483401
H        6.334684   -0.583617    1.272990

33
Pd-L-t_197, G=-762.062469 a.u.
C       -1.777846    2.757219   -0.079470
C       -3.114574    2.897867    0.100114
C       -3.668510    1.581383    0.231662
C       -2.633729    0.689920    0.124992
O       -1.457879    1.411114   -0.068083
H       -0.951131    3.433916   -0.223067
H       -3.655535    3.833681    0.136114
H       -4.706799    1.326233    0.386262
C       -2.471264   -0.736032    0.160924
C       -3.400723   -1.765678    0.330332
N       -1.212059   -1.288341    0.009648
C       -2.677572   -2.976141    0.279448
H       -4.467209   -1.644581    0.471969
C       -1.339532   -2.641981    0.081566
H       -3.078157   -3.977316    0.374702
H       -0.476492   -3.287059   -0.011897
Pd       0.343760   -0.029433   -0.250850
C        1.918871   -1.254970   -0.407275
C        2.746296   -0.009428   -0.556704
H        1.831864   -1.897308   -1.284295
H        2.066371   -1.823437    0.513136
H        2.029569    0.909448   -0.512408
H        3.162978    0.092965   -1.566283
C        3.812036    0.263864    0.524732
H        3.332613    0.103135    1.500585
C        4.314598    1.712443    0.465491
H        3.496858    2.428451    0.613882
H        5.064245    1.898061    1.242549
H        4.781218    1.929279   -0.504167
C        4.972483   -0.733069    0.383782
H        4.625076   -1.769765    0.451496
H        5.479189   -0.610145   -0.582232
H        5.716609   -0.574553    1.172308

14
Pd-M-c_031, G=-843.038394 a.u.
C        2.649200    0.501317   -0.000156
H        3.588583    1.039183   -0.000285
C        2.584523   -0.820425   -0.000169
H        3.423863   -1.503841   -0.000307
F        1.382618   -1.485780    0.000004
Cl       1.234267    1.533965    0.000091
Pd      -0.649102   -0.386891    0.000103
H       -1.523533   -1.622230    0.000119
C       -2.499944    0.552101    0.697253
C       -2.499792    0.551919   -0.697732
H       -2.157395    1.419099    1.258498
H       -3.073003   -0.184250    1.254493
H       -2.157105    1.418761   -1.259132
H       -3.072725   -0.184580   -1.254905

14
Pd-M-c_032, G=-781.289559 a.u.
C        2.388177    0.743844    0.000036
H        3.284845    1.361103    0.000098
C        2.583307   -0.571473    0.000002
H        3.497879   -1.146065    0.000043
F        1.472381   -1.438685   -0.000074
S        0.851292    1.593184    0.000019
Pd      -0.524291   -0.437137    0.000006
H       -1.349900   -1.787217   -0.000008
C       -2.345762    0.489919    0.697912
C       -2.345634    0.490152   -0.697945
H       -2.029019    1.368251    1.252367
H       -2.905233   -0.257129    1.252029
H       -2.028834    1.368669   -1.252074
H       -2.904959   -0.256761   -1.252396

18
Pd-M-c_033, G=-820.931915 a.u.
C        2.488085   -0.176309   -0.350398
H        3.508578    0.123226   -0.571443
C        2.254531   -1.435496   -0.006626
H        2.972376   -2.240752    0.087253
F        0.983025   -1.882166    0.282526
S        1.219033    1.053530   -0.582914
C        1.634257    2.256133    0.749591
H        0.922359    3.079713    0.655702
H        1.558021    1.794298    1.734516
H        2.642974    2.637121    0.576781
Pd      -0.788281   -0.431813    0.104414
H       -1.855248   -1.462539    0.494115
C       -2.438466    0.966442    0.453212
C       -2.521314    0.513231   -0.861519
H       -1.956747    1.912238    0.688197
H       -3.074381    0.546082    1.227380
H       -2.091947    1.085371   -1.680518
H       -3.219384   -0.272332   -1.136720

18
Pd-M-c_034, G=-452.888226 a.u.
C        2.335434    0.463472    0.000085
H        3.287120    1.001048    0.000140
C        2.345203   -1.030698    0.000118
H        3.308789   -1.557265    0.000213
N        1.197590    1.048644   -0.000007
O        1.300545   -1.677886    0.000042
C        1.130770    2.503047   -0.000052
H        0.569205    2.823858   -0.884321
H        0.569033    2.823908    0.884090
H        2.119390    2.973621    0.000031
Pd      -0.527396   -0.475410   -0.000092
H       -1.473725   -1.672612   -0.000134
C       -2.334883    0.604955    0.692484
C       -2.334954    0.605159   -0.692117
H       -1.945876    1.450199    1.255120
H       -2.932248   -0.108965    1.252431
H       -1.946019    1.450604   -1.254501
H       -2.932371   -0.108575   -1.252247

22
Pd-M-c_035, G=-758.916060 a.u.
C        2.338421   -0.634031   -0.000591
H        3.419006   -0.753654   -0.001158
C        1.532825   -1.847237   -0.000546
H        2.058433   -2.805963   -0.000887
N        0.241504   -1.847317   -0.000105
C        2.799577    2.205013   -0.000185
H        2.652992    2.833227   -0.885685
H        2.653496    2.833382    0.885283
H        3.817549    1.806803   -0.000447
C       -0.474969   -3.124742   -0.000012
H       -1.115820   -3.173690    0.885177
H       -1.116361   -3.173519   -0.884816
H        0.218697   -3.972368   -0.000303
P        1.555238    0.849290    0.000275
Pd      -0.833078   -0.003990    0.000460
H       -2.145952   -0.819039    0.000433
C       -2.128578    1.730434    0.686470
C       -2.129831    1.728611   -0.688205
H       -1.444067    2.359523    1.249276
H       -2.935720    1.269892    1.248719
H       -1.446311    2.355955   -1.254164
H       -2.938118    1.266592   -1.247573

18
Pd-M-c_036, G=-775.867487 a.u.
C        2.556677    0.002930   -0.000055
H        3.646023   -0.039758   -0.000107
C        1.934868    1.329486   -0.000030
H        2.594542    2.201179   -0.000050
N        0.655236    1.451503    0.000011
C        0.070150    2.783827    0.000035
H       -0.569029    2.885053   -0.884336
H       -0.568900    2.885075    0.884498
H        0.823442    3.578571   -0.000027
S        1.721658   -1.410847   -0.000015
Pd      -0.487578   -0.508466    0.000040
H       -1.052433   -1.937279    0.000042
C       -2.598488    0.089114    0.685954
C       -2.598408    0.089110   -0.686127
H       -2.436361    1.003223    1.251602
H       -2.947296   -0.771811    1.249179
H       -2.436214    1.003205   -1.251779
H       -2.947155   -0.771828   -1.249372

18
Pd-M-c_037, G=-838.066825 a.u.
C        2.571443    0.453214   -0.005925
H        3.646245    0.475024   -0.073856
C        1.691274    1.482930   -0.044581
H        2.148424    2.478310   -0.066145
N        0.344569    1.406765   -0.074896
C       -0.390984    2.648656    0.052044
H       -1.322980    2.611491   -0.527026
H       -0.664449    2.885871    1.094762
H        0.186354    3.503050   -0.332393
Cl       1.895871   -1.205765    0.040692
Pd      -0.456359   -0.557108   -0.009113
H       -0.941094   -2.054065    0.011021
C       -2.448585   -0.035765    0.702566
C       -2.477514   -0.123332   -0.685629
H       -2.330503    0.923386    1.197495
H       -2.803118   -0.856146    1.318514
H       -2.377958    0.765458   -1.302099
H       -2.864012   -1.008976   -1.179412

18
Pd-M-c_038, G=-477.687693 a.u.
C        2.548962   -0.516118    0.139223
H        3.537814   -0.942828    0.131900
C        2.121149    0.754979    0.017192
H        2.891547    1.530274    0.063840
N        0.827341    1.126049   -0.183796
C        0.515824    2.527365   -0.002065
H       -0.409353    2.784735   -0.532478
H        0.380298    2.819835    1.055388
H        1.307950    3.172574   -0.414079
F        1.544505   -1.522408    0.095032
Pd      -0.454541   -0.543577   -0.076896
H       -1.304932   -1.876491   -0.088517
C       -2.155005    0.394936    0.866392
C       -2.319227    0.410532   -0.521564
H       -1.758602    1.261325    1.387779
H       -2.661579   -0.345440    1.477233
H       -2.062786    1.294616   -1.098671
H       -2.973628   -0.304888   -1.008944

26
Pd-M-c_039, G=-512.380517 a.u.
C        2.087480    0.951691   -0.019116
H        3.143924    1.235843   -0.013150
C        1.155784    1.933834    0.006207
H        1.398824    2.993615   -0.008135
N        1.805142   -0.376456   -0.077549
N       -0.257461    1.572667    0.009323
C        2.888229   -1.332264    0.055752
H        2.734112   -2.184044   -0.614759
H        3.849912   -0.865762   -0.207437
H        2.981302   -1.729235    1.078972
C       -0.927946    2.126393   -1.186857
H       -1.992866    1.867697   -1.181884
H       -0.841149    3.224109   -1.213007
H       -0.458348    1.714215   -2.082210
C       -0.912857    2.083721    1.232655
H       -0.826671    3.179900    1.295366
H       -1.977636    1.824043    1.232523
H       -0.431022    1.642109    2.107227
Pd      -0.173374   -0.741114   -0.014935
H        0.109274   -2.267315   -0.010499
C       -2.222546   -1.218470    0.705515
C       -2.250762   -1.204319   -0.675289
H       -2.548049   -0.357722    1.282983
H       -2.131845   -2.149786    1.255344
H       -2.594839   -0.330352   -1.221391
H       -2.177766   -2.123084   -1.248561

22
Pd-M-c_040, G=-492.948098 a.u.
C        2.186622    0.988650    0.166095
H        3.241315    1.198126    0.278698
C        1.174988    1.870092    0.007892
H        1.423455    2.934873    0.022873
N       -0.121554    1.502266   -0.194010
C       -1.124078    2.537571   -0.081512
H       -2.044899    2.237264   -0.597404
H       -1.399431    2.783025    0.961039
H       -0.788355    3.475331   -0.553385
O        1.822144   -0.380569    0.280936
C        2.785313   -1.301910   -0.246656
H        3.745795   -1.139779    0.257600
H        2.418674   -2.305108   -0.032169
H        2.907627   -1.160600   -1.326328
Pd      -0.318327   -0.580838    0.012732
H       -0.323372   -2.169704    0.072399
C       -2.374224   -0.636520    0.716912
C       -2.355763   -0.758226   -0.670735
H       -2.545276    0.326826    1.188302
H       -2.483290   -1.510332    1.351116
H       -2.521027    0.107197   -1.305985
H       -2.471578   -1.727841   -1.143804

26
Pd-M-c_041, G=-799.034658 a.u.
C        0.423249    2.245760   -0.001854
H        0.360427    3.342001   -0.002723
C        1.688400    1.676132   -0.001803
H        2.581784    2.292230   -0.003220
N       -0.730210    1.576029   -0.001092
C       -1.967305    2.324474    0.000752
H       -2.579522    2.104667    0.889734
H       -1.786154    3.410229   -0.005059
H       -2.586560    2.096354   -0.881124
C        2.700304   -0.721289    1.438056
H        2.754899   -1.813986    1.407419
H        3.716100   -0.308711    1.423212
H        2.208717   -0.416312    2.365417
C        2.700010   -0.724086   -1.436928
H        3.715762   -0.311357   -1.423167
H        2.754753   -1.816709   -1.404095
H        2.208156   -0.421044   -2.364781
P        1.728389   -0.082218    0.000034
Pd      -0.519232   -0.577700    0.000620
H       -0.130062   -2.113511    0.001628
C       -2.696987   -1.123367    0.680283
C       -2.694963   -1.127629   -0.681993
H       -2.987234   -0.239874    1.241184
H       -2.548608   -2.036638    1.247803
H       -2.983354   -0.247617   -1.249335
H       -2.545042   -2.044433   -1.243349

22
Pd-M-c_042, G=-815.961022 a.u.
C       -2.093855    1.273291   -0.285567
H       -3.055831    1.708749   -0.524968
C       -0.965484    2.026267   -0.063169
H       -1.104475    3.112532    0.003456
N        0.283779    1.558500    0.053870
C        1.334196    2.490435    0.402746
H        1.632342    2.420414    1.462611
H        2.237125    2.313382   -0.198959
H        1.027545    3.532058    0.223496
S       -1.914913   -0.465443   -0.494094
C       -2.567488   -1.200980    1.075923
H       -3.643486   -1.013356    1.113101
H       -2.378715   -2.277078    1.046395
H       -2.077382   -0.749549    1.939388
Pd       0.438734   -0.563664   -0.130688
H        0.387549   -2.133424   -0.287823
C        2.631602   -0.735815   -0.562258
C        2.465277   -0.758578    0.804289
H        2.856479    0.190110   -1.084133
H        2.749645   -1.652969   -1.129835
H        2.569027    0.145059    1.396715
H        2.445091   -1.697500    1.348820

22
Pd-M-c_043, G=-877.729655 a.u.
C        2.560093   -0.345593   -0.125158
H        3.604086   -0.621476   -0.204767
C        2.108088    0.901277   -0.123305
H        2.843223    1.703724   -0.208572
N        0.726356    1.316240    0.001215
C        0.398283    2.209318   -1.149153
H       -0.625519    2.573477   -1.036670
H        1.072666    3.075376   -1.179939
H        0.488206    1.650799   -2.083104
C        0.587592    2.074731    1.283106
H       -0.434555    2.449861    1.367544
H        0.803794    1.413257    2.124318
H        1.275643    2.929883    1.309065
Cl       1.504259   -1.753821    0.009679
Pd      -0.650337   -0.553288    0.031102
H       -1.418628   -1.881024    0.075147
C       -2.615988    0.288937    0.623155
C       -2.610052    0.152335   -0.755025
H       -2.388246    1.242023    1.092876
H       -3.088264   -0.456187    1.257175
H       -2.365588    0.989729   -1.403223
H       -3.076304   -0.702951   -1.235311

22
Pd-M-c_044, G=-517.358890 a.u.
C        2.272006   -1.260040   -0.000244
H        3.104531   -1.950558   -0.000409
C        2.309556    0.063085   -0.000290
H        3.282888    0.553565   -0.000521
N        1.135346    0.912910   -0.000008
C        1.164663    1.770906   -1.220825
H        0.301461    2.440833   -1.207155
H        2.077530    2.380427   -1.250719
H        1.124897    1.141679   -2.112298
C        1.164949    1.770481    1.221110
H        0.301744    2.440412    1.207877
H        1.125387    1.140940    2.112369
H        2.077825    2.379988    1.251006
F        1.063929   -1.929735    0.000049
Pd      -0.695798   -0.510867    0.000063
H       -1.771383   -1.603076    0.000170
C       -2.385754    0.697624    0.695778
C       -2.385859    0.697313   -0.696036
H       -1.939056    1.515249    1.255762
H       -3.049936    0.043677    1.253682
H       -1.939219    1.514668   -1.256460
H       -3.050121    0.043116   -1.253548

22
Pd-M-c_045, G=-492.983294 a.u.
C        1.960650   -1.439204    0.000276
H        2.776535   -2.170642    0.000461
C        2.261806   -0.124042    0.000318
H        3.282353    0.254265    0.000485
O        0.751080   -1.966973    0.000032
N        1.184940    0.861092    0.000016
C        1.262364    1.706711   -1.210479
H        1.170773    1.074101   -2.095662
H        0.455639    2.448506   -1.207036
H        2.223137    2.242929   -1.255747
C        1.261896    1.706977    1.210348
H        1.170086    1.074551    2.095640
H        2.222595    2.243310    1.255816
H        0.455085    2.448681    1.206478
Pd      -0.665013   -0.514826   -0.000144
H       -1.753028   -1.615685   -0.000365
C       -2.237856    0.870782    0.691540
C       -2.237647    0.871382   -0.691128
H       -1.727217    1.648415    1.252910
H       -2.944700    0.267706    1.252569
H       -1.726881    1.649577   -1.251597
H       -2.944288    0.268797   -1.252943

26
Pd-M-c_046, G=-532.632606 a.u.
C        2.295200    0.605183   -0.031116
H        3.378139    0.674633   -0.035142
C        1.494516    1.666015    0.019907
H        1.924070    2.665795    0.051855
O        1.784852   -0.674750   -0.121193
N        0.045375    1.567099    0.017800
C       -0.485875    2.261617   -1.189705
H       -0.112507    1.767942   -2.089127
H       -1.578083    2.223300   -1.177887
H       -0.175582    3.314998   -1.203080
C        2.717076   -1.766099    0.115622
H        3.589924   -1.631618   -0.528104
H        3.005705   -1.780179    1.169586
H        2.189811   -2.679027   -0.151622
C       -0.487630    2.217850    1.247527
H       -1.579847    2.180652    1.232077
H       -0.115878    1.692995    2.129872
H       -0.177474    3.270159    1.298918
Pd      -0.383670   -0.692474   -0.033691
H       -0.496828   -2.227895   -0.073785
C       -2.438757   -0.840972    0.741109
C       -2.495320   -0.793192   -0.643999
H       -2.585114    0.053775    1.340151
H       -2.509410   -1.786393    1.270791
H       -2.688208    0.140540   -1.165520
H       -2.611589   -1.699955   -1.230321

30
Pd-M-c_047, G=-838.692988 a.u.
C       -1.191181   -2.033216    0.001258
H       -1.943514   -2.824228    0.001973
C        0.112482   -2.309946    0.001306
H        0.424727   -3.353420    0.002079
N       -1.762623   -0.688446    0.000284
P        1.349089   -0.971945    0.000134
C       -2.621837   -0.551567   -1.222213
H       -3.384343   -1.341526   -1.238269
H       -3.107931    0.424090   -1.204737
H       -1.998316   -0.633085   -2.113914
C       -2.621336   -0.549557    1.222901
H       -3.107512    0.426032    1.203978
H       -3.383777   -1.339546    1.240591
H       -1.997441   -0.629530    2.114477
C        2.429977   -1.343584   -1.450089
H        3.263044   -0.633399   -1.474775
H        2.838355   -2.357929   -1.390603
H        1.859042   -1.240794   -2.377045
C        2.430273   -1.341391    1.450700
H        2.838669   -2.355812    1.392647
H        3.263328   -0.631148    1.474144
H        1.859523   -1.237248    2.377619
Pd      -0.254167    0.900587   -0.001107
H       -1.431825    1.946481   -0.001913
C        1.017365    2.636298    0.689231
C        1.021845    2.634581   -0.687101
H        1.826539    2.184152    1.255483
H        0.333257    3.270191    1.244987
H        1.835072    2.181446   -1.246681
H        0.341291    3.266865   -1.249061

22
Pd-M-c_048, G=-815.982283 a.u.
C        2.469637   -0.449983    0.002019
H        3.526798   -0.712368    0.003277
C        2.139764    0.846308    0.002158
H        2.895320    1.634112    0.003357
N        0.759044    1.312280    0.000045
C        0.530144    2.130610   -1.213324
H       -0.490145    2.526087   -1.209838
H        1.229574    2.980159   -1.255614
H        0.674000    1.506808   -2.097771
C        0.526838    2.132752    1.211260
H       -0.493501    2.528081    1.204263
H        0.668403    1.510613    2.097254
H        1.226015    2.982497    1.253912
S        1.364098   -1.817729   -0.000117
Pd      -0.599505   -0.572109   -0.000573
H       -1.301621   -1.953070   -0.001500
C       -2.567143    0.315536    0.688774
C       -2.567138    0.318414   -0.686594
H       -2.310691    1.206682    1.254512
H       -3.033851   -0.486968    1.250893
H       -2.310782    1.212021   -1.248470
H       -3.033775   -0.481731   -1.252133

26
Pd-M-c_049, G=-855.630713 a.u.
C        2.084748    1.227462    0.009435
H        3.096830    1.616837    0.079312
C        1.028749    2.014188    0.208317
H        1.178434    3.067234    0.454387
N       -0.355097    1.592025    0.092686
C       -0.945531    2.238783   -1.119103
H       -2.001088    1.967182   -1.190160
H       -0.868405    3.332577   -1.058118
H       -0.421354    1.890432   -2.010900
C       -1.090154    2.043220    1.307285
H       -2.143178    1.769192    1.210789
H       -0.667174    1.561154    2.191174
H       -1.025085    3.133486    1.425681
S        1.935531   -0.465576   -0.536893
C        2.866526   -1.370772    0.767551
H        2.436448   -1.190672    1.752661
H        2.802375   -2.429907    0.510045
H        3.909340   -1.047512    0.729537
Pd      -0.391937   -0.709060   -0.131334
H       -0.225769   -2.231457   -0.316853
C       -2.359059   -1.321510    0.859061
C       -2.614207   -1.095380   -0.471210
H       -2.539391   -0.555190    1.607916
H       -2.170891   -2.323502    1.232796
H       -3.009635   -0.143217   -0.814856
H       -2.631615   -1.910787   -1.188574

18
Pd-M-c_050, G=-739.491894 a.u.
C        1.721339   -1.895641    0.000022
H        2.323701   -2.814057    0.000039
C        2.416963   -0.613512    0.000040
H        3.504253   -0.623121    0.000058
O        0.485596   -2.030221   -0.000020
P        1.471167    0.776428    0.000004
C        2.565664    2.249898   -0.000044
H        3.622203    1.971159   -0.000007
H        2.345204    2.859600   -0.884197
H        2.345165    2.859694    0.884034
Pd      -0.861220   -0.333354   -0.000010
H       -2.041312   -1.313720    0.000052
C       -2.395532    1.138823    0.690928
C       -2.395664    1.138734   -0.690868
H       -1.826203    1.874347    1.253521
H       -3.129556    0.565936    1.250648
H       -1.826437    1.874184   -1.253661
H       -3.129795    0.565780   -1.250380

14
Pd-M-c_051, G=-756.431293 a.u.
C        2.412951   -0.911434    0.000212
H        3.340839   -1.499191    0.000371
C        2.525430    0.580647    0.000167
H        3.531487    1.001555    0.000294
O        1.332548   -1.494608    0.000095
S        1.220695    1.557444   -0.000058
Pd      -0.556445   -0.386410   -0.000176
H       -1.398602   -1.661261   -0.000280
C       -2.454686    0.545615    0.692671
C       -2.454772    0.546086   -0.691985
H       -2.129211    1.417831    1.254961
H       -2.991746   -0.215659    1.251781
H       -2.129416    1.418698   -1.253730
H       -2.991929   -0.214809   -1.251520

14
Pd-M-c_052, G=-818.682435 a.u.
C        2.535887    0.438063    0.000085
H        3.495677    0.930152    0.000161
C        2.297539   -0.887984   -0.000143
H        3.185164   -1.532039   -0.000229
O        1.155859   -1.536059   -0.000198
Cl       1.155917    1.572109    0.000179
Pd      -0.541887   -0.419885    0.000030
H       -1.335150   -1.723073   -0.000743
C       -2.368024    0.601988    0.691830
C       -2.367228    0.603304   -0.692042
H       -2.010788    1.461160    1.253707
H       -2.943176   -0.128231    1.252805
H       -2.009418    1.463202   -1.252437
H       -2.941981   -0.126085   -1.254503

14
Pd-M-c_053, G=-458.309907 a.u.
C       -2.291238    0.999844    0.000002
H       -3.041974    1.773668   -0.000002
C       -2.415950   -0.334513   -0.000060
H       -3.430820   -0.743576   -0.000112
O       -1.441957   -1.233560   -0.000069
F       -0.981504    1.532994    0.000070
Pd       0.377029   -0.349105    0.000036
H        1.038936   -1.714953    0.000092
C        2.265911    0.536637   -0.692069
C        2.266034    0.536567    0.691904
H        1.960792    1.418142   -1.251167
H        2.794603   -0.226065   -1.255674
H        1.961000    1.418076    1.251043
H        2.794784   -0.226144    1.255443

18
Pd-M-c_054, G=-473.565020 a.u.
C        2.210156   -0.996464    0.039644
H        3.123144   -1.598749    0.062922
C        2.307170    0.322942    0.282161
H        3.212440    0.862681    0.534464
O        1.097792   -1.672915   -0.215990
O        1.109218    1.078235    0.345763
C        1.193724    2.332386   -0.333160
H        1.998982    2.936436    0.103507
H        1.385740    2.190586   -1.403429
H        0.242735    2.849756   -0.183680
Pd      -0.524316   -0.480325   -0.043786
H       -1.426709   -1.690670   -0.284442
C       -2.248741    0.575065    0.817750
C       -2.241565    0.805910   -0.546905
H       -1.813651    1.291257    1.510382
H       -2.893281   -0.179922    1.257047
H       -1.812207    1.714715   -0.961096
H       -2.879176    0.237268   -1.216621

22
Pd-M-c_055, G=-779.624044 a.u.
C       -1.324889    2.138966   -0.000196
H       -1.778509    3.139554   -0.000317
C       -2.145095    1.044425   -0.000162
H       -3.225258    1.163586   -0.000257
O       -0.019602    2.170232   -0.000097
C       -1.987747   -1.516212   -1.435826
H       -1.704282   -1.016725   -2.366628
H       -1.566117   -2.527947   -1.437378
H       -3.080455   -1.593292   -1.397028
C       -1.987914   -1.515999    1.435948
H       -1.704572   -1.016366    2.366708
H       -3.080617   -1.593100    1.397026
H       -1.566269   -2.527727    1.437708
P       -1.335210   -0.538768    0.000026
Pd       0.980673    0.367078    0.000109
H        2.328872    1.190150    0.000124
C        2.177682   -1.367844    0.690279
C        2.177425   -1.367754   -0.690668
H        1.492609   -1.996653    1.251266
H        3.005016   -0.942320    1.248928
H        1.492199   -1.996425   -1.251621
H        3.004626   -0.942129   -1.249436

18
Pd-M-c_056, G=-796.566573 a.u.
C        2.408046   -0.227618    0.384913
H        3.435876   -0.027309    0.664012
C        1.994649   -1.453327   -0.037547
H        2.752313   -2.242800   -0.127680
O        0.787910   -1.842099   -0.356098
S        1.220674    1.062335    0.619632
C        1.469810    2.144871   -0.854276
H        1.346034    1.571064   -1.774539
H        0.733073    2.952956   -0.809045
H        2.473517    2.574943   -0.813248
Pd      -0.700764   -0.469239   -0.083786
H       -1.714391   -1.547497   -0.545670
C       -2.403617    0.584933    0.848644
C       -2.280127    1.033436   -0.453036
H       -1.972063    1.140578    1.676512
H       -3.125133   -0.182414    1.110831
H       -1.757468    1.959069   -0.678393
H       -2.903227    0.632082   -1.246115

18
Pd-M-c_057, G=-858.314366 a.u.
C        2.623617   -0.066355   -0.000129
H        3.684558   -0.273039   -0.000230
C        2.097779    1.155168   -0.000176
H        2.744339    2.027973   -0.000305
O        0.750285    1.401090   -0.000115
C        0.379393    2.805744    0.000210
H        0.766480    3.288628   -0.900536
H       -0.709085    2.836575   -0.000035
H        0.766085    3.288116    0.901399
Cl       1.631615   -1.525744    0.000076
Pd      -0.617778   -0.480738    0.000044
H       -1.318313   -1.822776    0.000135
C       -2.587350    0.246518    0.693537
C       -2.587274    0.246381   -0.693814
H       -2.351882    1.145497    1.259054
H       -3.054768   -0.558908    1.253205
H       -2.351733    1.145236   -1.259498
H       -3.054631   -0.559164   -1.253361

18
Pd-M-c_058, G=-497.940200 a.u.
C        2.458437   -0.955190    0.025827
H        3.338581   -1.579953    0.045678
C        2.389355    0.368345    0.083625
H        3.284601    0.976613    0.154787
O        1.179849    1.024294    0.082739
C        1.253643    2.462451   -0.089411
H        1.643429    2.699354   -1.082861
H        0.236394    2.837629    0.016307
H        1.887446    2.892011    0.690927
F        1.285426   -1.692457   -0.059954
Pd      -0.612000   -0.456570   -0.017380
H       -1.591321   -1.607160   -0.078649
C       -2.360324    0.604259    0.745526
C       -2.366875    0.678609   -0.646531
H       -1.941795    1.405986    1.350362
H       -2.994448   -0.106011    1.269027
H       -1.956939    1.542170   -1.165968
H       -3.006968    0.028505   -1.236683

26
Pd-M-c_059, G=-819.272208 a.u.
C        0.602662   -2.393898   -0.024899
H        0.625946   -3.480691   -0.031847
C        1.696221   -1.627459   -0.008235
H        2.665064   -2.121296   -0.007151
O       -0.673868   -1.868527   -0.049072
C        2.576984    0.745018   -1.436442
H        2.116197    0.401639   -2.366743
H        2.621246    1.839030   -1.450465
H        3.598476    0.354944   -1.377698
C       -1.758680   -2.838043    0.051447
H       -1.642046   -3.587945   -0.734750
H       -1.740658   -3.300225    1.041477
H       -2.679165   -2.278659   -0.093013
C        2.556564    0.721508    1.470009
H        2.600738    1.815142    1.502163
H        2.082957    0.363426    2.388252
H        3.578756    0.332153    1.419253
P        1.570779    0.183978    0.005300
Pd      -0.921794    0.331005   -0.010937
H       -2.487784    0.226722   -0.021280
C       -1.317469    2.381833    0.707849
C       -1.314502    2.399713   -0.679022
H       -0.434322    2.664120    1.273732
H       -2.250578    2.337061    1.261274
H       -0.428623    2.695481   -1.233721
H       -2.245121    2.369398   -1.237555

18
Pd-M-c_060, G=-796.567905 a.u.
C       -2.508598   -0.034431   -0.096084
H       -3.585815   -0.169440   -0.159226
C       -2.030859    1.206879   -0.212983
H       -2.638900    2.093412   -0.368222
O       -0.651433    1.445371   -0.227251
C       -0.271915    2.719381    0.297120
H       -0.493875    2.785238    1.368529
H        0.800682    2.830073    0.129376
H       -0.801424    3.517060   -0.238158
S       -1.573553   -1.515128    0.126086
Pd       0.523635   -0.520352    0.007984
H        1.073536   -1.944801    0.126941
C        2.505357    0.209620   -0.770561
C        2.544118    0.288840    0.603841
H        2.254066    1.074284   -1.379872
H        2.930405   -0.637765   -1.299137
H        2.334390    1.220075    1.123795
H        2.999412   -0.494587    1.201334

22
Pd-M-c_061, G=-836.217190 a.u.
C       -2.174458    1.105912   -0.184420
H       -3.214149    1.407779   -0.253566
C       -1.224215    2.017930    0.036883
H       -1.459989    3.071558    0.161719
O        0.105489    1.701478    0.133035
C        1.015385    2.827991    0.208969
H        0.745279    3.463048    1.056824
H        2.009315    2.410868    0.363738
H        0.985991    3.393022   -0.726271
S       -1.826659   -0.607631   -0.527787
C       -2.637657   -1.464063    0.888884
H       -3.711662   -1.275598    0.826101
H       -2.445300   -2.531007    0.757664
H       -2.235825   -1.114302    1.839647
Pd       0.524982   -0.567482   -0.100599
H        0.551067   -2.081745   -0.248491
C        2.757627   -0.678498   -0.525914
C        2.582804   -0.750686    0.835829
H        2.965714    0.266597   -1.022608
H        2.892767   -1.574111   -1.125306
H        2.655103    0.133437    1.465110
H        2.578239   -1.706618    1.351900

18
Pd-M-c_062, G=-1062.473802 a.u.
C        2.292533   -1.265921    0.000700
H        3.181959   -1.898174    0.001229
C        2.496673    0.151173    0.000646
H        3.521448    0.516994    0.001104
S        0.848078   -2.095383    0.000043
P        1.155198    1.180533   -0.000147
C        1.741489    2.918604   -0.000030
H        2.832649    2.979125    0.000546
H        1.346162    3.432417   -0.884515
H        1.345215    3.432632    0.883905
Pd      -0.820701   -0.355912   -0.000558
H       -1.800974   -1.558043   -0.000541
C       -2.653185    0.890029    0.686339
C       -2.652870    0.892167   -0.684178
H       -2.212135    1.705779    1.253286
H       -3.248027    0.174676    1.247252
H       -2.211721    1.709828   -1.248280
H       -3.247377    0.178539   -1.247652

22
Pd-M-c_063, G=-1164.369954 a.u.
C        2.213534   -1.557593   -0.000077
H        2.974705   -2.329799   -0.000120
C        2.422908   -0.246228   -0.000094
H        3.463770    0.078771   -0.000158
P        1.100940    1.019242   -0.000007
C        1.518583    2.075283   -1.454908
H        0.838857    2.933220   -1.484840
H        2.546499    2.447028   -1.393548
H        1.397324    1.502618   -2.378585
C        1.518617    2.075205    1.454943
H        0.838891    2.933140    1.484942
H        1.397381    1.502486    2.378589
H        2.546531    2.446955    1.393579
Cl       0.595208   -2.298904    0.000026
Pd      -0.979039   -0.374404    0.000032
H       -2.161647   -1.396905    0.000092
C       -2.569791    1.031205    0.692087
C       -2.570031    1.030880   -0.692201
H       -2.042831    1.797845    1.253163
H       -3.277751    0.425417    1.249976
H       -2.043250    1.797187   -1.253902
H       -3.278241    0.424829   -1.249483

22
Pd-M-c_064, G=-1102.621894 a.u.
C        2.017167   -1.674591    0.000225
H        2.771875   -2.462805    0.000406
C        2.413604   -0.383653    0.000080
H        3.472275   -0.127623    0.000113
P        1.153910    0.901236   -0.000113
C        1.565332    1.996627   -1.438602
H        0.898285    2.865724   -1.455710
H        2.600954    2.351216   -1.387700
H        1.428472    1.434508   -2.366794
C        1.564685    1.996224    1.438884
H        0.897547    2.865253    1.456005
H        1.427499    1.433789    2.366837
H        2.600296    2.350923    1.388514
S        0.379527   -2.312873    0.000211
Pd      -0.944060   -0.370967   -0.000314
H       -2.134660   -1.417717   -0.000194
C       -2.436198    1.209233    0.687268
C       -2.436855    1.209456   -0.686321
H       -1.853447    1.931979    1.250846
H       -3.167094    0.637018    1.249180
H       -1.854582    1.932449   -1.250068
H       -3.168162    0.637407   -1.247867

26
Pd-M-c_065, G=-1142.271326 a.u.
C        1.768092    1.810618   -0.134871
H        2.674114    2.413894   -0.142562
C        0.552418    2.340307    0.026863
H        0.465890    3.419609    0.154855
P       -0.964652    1.317122    0.049088
C       -1.989752    1.991602   -1.330478
H       -2.968821    1.501403   -1.325956
H       -2.138333    3.071157   -1.224368
H       -1.503644    1.787606   -2.288473
C       -1.846232    1.885521    1.568182
H       -2.827449    1.402590    1.622127
H       -1.273703    1.609550    2.458096
H       -1.993579    2.970521    1.557360
S        2.055441    0.080418   -0.519032
C        3.266167   -0.390530    0.782208
H        3.528296   -1.432966    0.592002
H        4.152883    0.237714    0.669068
H        2.834072   -0.281817    1.776941
Pd      -0.035793   -0.974083   -0.080436
H        0.764289   -2.329075   -0.156778
C       -1.787481   -2.146474    0.806063
C       -1.795338   -2.376565   -0.547821
H       -2.433815   -1.397686    1.253678
H       -1.305281   -2.841523    1.487806
H       -2.424243   -1.793349   -1.215361
H       -1.328709   -3.260201   -0.971057

14
Pd-M-c_066, G=-1141.664950 a.u.
C        2.141336    1.305446    0.000043
H        2.861098    2.124580    0.000067
C        2.677293    0.080554    0.000059
H        3.725105   -0.185408    0.000090
S        0.466052    1.789167   -0.000019
Cl       1.636306   -1.373938    0.000022
Pd      -0.611526   -0.412167   -0.000057
H       -1.267769   -1.850871   -0.000081
C       -2.556612    0.318575    0.694645
C       -2.556664    0.318762   -0.694418
H       -2.333867    1.224097    1.250987
H       -3.013209   -0.493595    1.251450
H       -2.333972    1.224421   -1.250556
H       -3.013313   -0.493267   -1.251386

18
Pd-M-c_067, G=-1119.557471 a.u.
C       -2.375614    0.851241   -0.207003
C       -1.596307    1.918448    0.058797
S       -1.665716   -0.749274   -0.539482
S        0.137046    1.967661    0.239783
C       -2.280394   -1.750965    0.877960
H       -3.370792   -1.797389    0.819875
H       -1.861065   -2.753675    0.773107
H       -1.968018   -1.304846    1.822567
H       -3.450895    0.920436   -0.345656
H       -2.095614    2.881454    0.173287
Pd       0.637747   -0.403345   -0.104113
H        0.866063   -1.965290   -0.289133
C        2.831459   -0.139955   -0.544305
C        2.683249   -0.244972    0.820073
H        2.877710    0.831349   -1.028137
H        3.099185   -1.000752   -1.148409
H        2.620293    0.639229    1.446813
H        2.831150   -1.193625    1.326922

18
Pd-M-c_068, G=-1181.302808 a.u.
C       -2.415277    0.560411   -0.332814
H       -3.306394    1.163039   -0.495552
C       -2.576310   -0.736489   -0.089902
H       -3.536200   -1.238625   -0.051159
S       -0.867489    1.412279   -0.540546
C       -0.991163    2.696001    0.773628
H       -0.100507    3.321582    0.679586
H       -1.875366    3.308589    0.584687
H       -1.037531    2.240421    1.763211
Cl      -1.253915   -1.870129    0.208668
Pd       0.786136   -0.457956    0.051552
H        1.663033   -1.685135    0.351266
C        2.691196    0.316876   -0.806264
C        2.645336    0.658833    0.536110
H        2.371307    1.014342   -1.576567
H        3.254985   -0.548125   -1.143627
H        2.302771    1.640464    0.853073
H        3.175358    0.071347    1.280531

20
Pd-M-c_069, G=-996.660295 a.u.
C        1.712882   -0.714039   -0.000196
C        1.724954    0.674986   -0.000104
C        2.942051    1.352522    0.000173
C        4.126659    0.613331    0.000356
C        4.095429   -0.783231    0.000262
C        2.875568   -1.463418   -0.000016
H        2.958261    2.437096    0.000241
H        5.076499    1.137576    0.000573
H        5.020012   -1.350723    0.000406
H        2.816312   -2.546613   -0.000095
F        0.502751   -1.392874   -0.000473
Cl       0.212562    1.598192   -0.000372
Pd      -1.546288   -0.398958    0.000047
H       -2.364921   -1.673250    0.000258
C       -3.431683    0.462012    0.697524
C       -3.431897    0.461907   -0.697008
H       -3.125493    1.342518    1.258520
H       -3.973633   -0.297242    1.254909
H       -3.125870    1.342322   -1.258234
H       -3.974008   -0.297437   -1.254113

22
Pd-M-c_070, G=-973.358479 a.u.
C       -4.007038   -0.884889    0.000039
C       -4.492041    0.443147   -0.000015
C       -3.748455    1.605246   -0.000043
C       -2.709443   -1.358227    0.000069
C       -2.343404    1.728965   -0.000026
C       -1.451868   -0.678298    0.000053
C       -1.380878    0.747605    0.000016
H       -4.771858   -1.657496    0.000059
H       -5.572831    0.555222   -0.000033
H       -4.296360    2.543104   -0.000081
H       -2.612174   -2.440951    0.000109
H       -1.943458    2.739887   -0.000045
F       -0.112753    1.264983    0.000029
S       -0.062439   -1.696308    0.000094
Pd       1.779728   -0.221417   -0.000138
H        2.685235   -1.431270   -0.000024
C        3.569837    0.985220   -0.687540
C        3.569588    0.985132    0.688033
H        3.122027    1.801211   -1.251026
H        4.188382    0.293683   -1.252554
H        3.121579    1.800993    1.251550
H        4.187963    0.293487    1.253100

20
Pd-M-c_071, G=-934.902073 a.u.
C        1.685716   -0.689653   -0.000138
C        1.545308    0.698110   -0.000053
C        2.761014    1.414826    0.000087
C        3.992798    0.764494    0.000138
C        4.066638   -0.632158    0.000046
C        2.886060   -1.376669   -0.000095
H        2.714946    2.499620    0.000156
H        4.905001    1.354780    0.000253
H        5.026488   -1.139017    0.000088
H        2.884599   -2.461887   -0.000166
F        0.524034   -1.476717   -0.000264
S       -0.013595    1.535788   -0.000148
Pd      -1.455582   -0.435249    0.000148
H       -2.334652   -1.751286    0.000430
C       -3.243130    0.555325    0.697935
C       -3.243090    0.555044   -0.698265
H       -2.893834    1.421631    1.251844
H       -3.829427   -0.170533    1.252461
H       -2.893693    1.421103   -1.252494
H       -3.829320   -0.171050   -1.252549

24
Pd-M-c_072, G=-974.551355 a.u.
C        1.680638   -0.787406    0.264739
C        1.631666    0.519331   -0.217708
C        2.827471    1.080077   -0.689112
C        4.012336    0.344241   -0.650161
C        4.016563   -0.960475   -0.150667
C        2.835011   -1.545532    0.313562
H        2.818788    2.089470   -1.088704
H        4.931205    0.789131   -1.017603
H        4.937818   -1.533515   -0.126168
H        2.804519   -2.558598    0.699981
F        0.509547   -1.383857    0.721687
S        0.105489    1.464617   -0.272184
C        0.132594    2.323173    1.359938
H        1.006363    2.976428    1.396473
H       -0.775187    2.929538    1.411137
H        0.155355    1.607419    2.183208
Pd      -1.499949   -0.519230    0.075335
H       -2.317810   -1.795034    0.332483
C       -3.488295    0.391569   -0.029913
C       -3.161036   -0.095081   -1.293185
H       -3.330010    1.437344    0.221444
H       -4.147806   -0.167243    0.628060
H       -2.726069    0.556005   -2.047575
H       -3.554962   -1.044906   -1.643326

26
Pd-M-c_073, G=-1030.129386 a.u.
C        4.435094    0.392078    0.280833
C        4.016282   -0.900133    0.417881
C        2.709282   -1.419904    0.176692
C        3.642968    1.500754   -0.143547
C        1.535788   -0.769289   -0.071538
C        2.292958    1.605713   -0.321539
C        1.205181    0.654802   -0.115848
H        5.486197    0.598093    0.462864
H        4.757040   -1.642355    0.701335
H        2.641722   -2.503926    0.216256
H        4.202495    2.411102   -0.346437
H        1.959536    2.578222   -0.664852
N       -0.046748    1.051145   -0.040799
C       -0.336665    2.485496   -0.050861
H       -0.177282    2.925511   -1.044729
H       -1.382804    2.642237    0.212950
H        0.273798    3.034222    0.676092
Cl       0.164660   -1.893629   -0.329597
Pd      -1.720247   -0.390154    0.006179
H       -2.770142   -1.520802    0.027035
C       -3.361221    0.740696    0.954368
C       -3.505024    0.843183   -0.420942
H       -2.857498    1.513843    1.529112
H       -3.952616    0.030890    1.525021
H       -3.119262    1.699863   -0.967253
H       -4.209631    0.213482   -0.955870

26
Pd-M-c_074, G=-669.767244 a.u.
C        4.427440    0.121257    0.000007
C        3.951676   -1.160092    0.000066
C        2.588444   -1.573938    0.000019
C        3.660834    1.325094   -0.000122
C        1.458699   -0.821785   -0.000012
C        2.307437    1.532619   -0.000128
C        1.188665    0.607040    0.000009
H        5.506184    0.249014    0.000037
H        4.678449   -1.967036    0.000138
H        2.406961   -2.645811    0.000023
H        4.254948    2.236076   -0.000230
H        2.015758    2.575699   -0.000253
N       -0.068944    1.004086    0.000133
C       -0.368943    2.434283    0.000216
H        0.028551    2.937455   -0.890884
H       -1.450977    2.573735    0.000469
H        0.028944    2.937427    0.891154
F        0.306512   -1.594891   -0.000048
Pd      -1.668573   -0.509469    0.000016
H       -2.645293   -1.701644   -0.000118
C       -3.447679    0.530094    0.697205
C       -3.447442    0.530330   -0.697437
H       -3.067132    1.379519    1.259127
H       -4.063292   -0.171600    1.252114
H       -3.066686    1.379937   -1.258941
H       -4.062855   -0.171179   -1.252801

34
Pd-M-c_075, G=-704.448301 a.u.
C        3.641950   -0.718243   -0.980145
C        2.387178   -1.259728   -0.548510
C        1.308833   -0.651083    0.026975
C        4.192335    0.490656   -0.669002
C        1.152709    0.798283    0.254013
C        3.603639    1.504434    0.149242
C        2.310009    1.628269    0.561212
H        4.251966   -1.401587   -1.565070
H        2.297934   -2.322863   -0.738017
H        5.199407    0.687513   -1.026317
H        4.274926    2.302602    0.458560
C       -0.298117    2.702719    0.474542
H        0.357336    3.326060   -0.145560
H       -1.332852    2.939536    0.220405
H       -0.144445    2.979053    1.526773
H        2.085961    2.503623    1.163562
C        0.066074   -2.816303   -0.140382
H        0.095697   -2.770675   -1.229850
H        0.885468   -3.441333    0.235334
H       -0.879124   -3.259204    0.170026
C        0.084610   -1.537798    1.926466
H        0.096316   -0.540477    2.366022
H       -0.835307   -2.047764    2.216522
H        0.950731   -2.107765    2.284075
N       -0.066269    1.278855    0.253263
N        0.131118   -1.439266    0.425122
Pd      -1.586838   -0.227352   -0.133515
H       -2.527074   -1.435383   -0.405812
C       -3.505691    0.913201    0.005559
C       -3.065501    0.969980   -1.299836
H       -3.291108    1.713693    0.709013
H       -4.261533    0.196478    0.310991
H       -2.489884    1.816645   -1.664757
H       -3.461971    0.296625   -2.053695

24
Pd-M-c_076, G=-606.481059 a.u.
C        3.936782   -0.717255   -0.000128
C        2.825666   -1.497151   -0.000098
C        1.522961   -0.876224    0.000012
C        1.433937    0.646098    0.000055
C        2.682546    1.398302    0.000029
C        3.864059    0.737767   -0.000052
H        4.920036   -1.178880   -0.000203
H        2.865560   -2.580925   -0.000140
H        2.664506    2.480809    0.000105
H        4.795223    1.295747   -0.000057
O        0.480239   -1.563847    0.000086
N        0.225554    1.116125    0.000092
C       -0.075574    2.537440    0.000020
H       -0.687049    2.756034   -0.883011
H       -0.686657    2.756232    0.883282
H        0.795566    3.194464   -0.000269
Pd      -1.364045   -0.505238    0.000067
H       -2.224670   -1.771370    0.000343
C       -3.239286    0.461426    0.691084
C       -3.239258    0.461208   -0.691510
H       -2.910929    1.331965    1.253475
H       -3.783159   -0.292830    1.252303
H       -2.910905    1.331327   -1.254549
H       -3.783246   -0.293397   -1.252147

26
Pd-M-c_077, G=-645.397922 a.u.
C        3.815924   -1.195187    0.000289
C        2.478901   -1.595627    0.000164
C        1.275700   -0.863731   -0.000046
C        4.355195    0.083993    0.000229
C        1.146792    0.616857   -0.000118
C        3.629945    1.282879    0.000034
C        2.263011    1.508887   -0.000108
H        4.533701   -2.013965    0.000448
H        2.296688   -2.667366    0.000233
H        5.438891    0.166699    0.000336
H        4.233363    2.189753   -0.000009
O        0.186660   -1.564488   -0.000135
N       -0.112227    1.052302   -0.000215
H        1.994595    2.559563   -0.000249
C       -0.386467    2.475587   -0.000141
H        0.021884    2.981962    0.888263
H        0.021703    2.982022   -0.888595
H       -1.468189    2.635640   -0.000035
Pd      -1.573703   -0.523764   -0.000251
H       -2.448397   -1.817146   -0.000337
C       -3.371865    0.503927    0.694114
C       -3.372454    0.504325   -0.692618
H       -3.013886    1.363215    1.255003
H       -3.959869   -0.216796    1.253149
H       -3.014989    1.363963   -1.253295
H       -3.960929   -0.216078   -1.251569

30
Pd-M-c_078, G=-685.031851 a.u.
C        3.889199    0.861764    0.402534
C        2.563970    1.348208    0.215969
C        1.392184    0.686794   -0.039688
C        4.360361   -0.411236    0.238068
C        1.144918   -0.762020   -0.106574
C        3.597163   -1.544960   -0.153008
C        2.243884   -1.686204   -0.303411
H        4.613181    1.624210    0.676796
H        2.484672    2.424347    0.315299
H        5.424206   -0.573078    0.385804
H        4.174925   -2.445774   -0.347523
O        0.228838    1.419132   -0.221067
N       -0.104512   -1.178268   -0.046464
H        1.928568   -2.676335   -0.611052
C       -0.397087   -2.607941   -0.083294
H       -1.455161   -2.762651    0.134424
H       -0.195967   -3.042130   -1.072248
H        0.181188   -3.164689    0.664360
C        0.277710    2.862682   -0.382537
H        1.001053    3.117476   -1.160453
H       -0.724952    3.150096   -0.688574
H        0.532899    3.338871    0.567448
Pd      -1.647644    0.341236    0.019079
H       -2.618433    1.551568    0.057597
C       -3.476892   -0.752345   -0.472034
C       -3.352877   -0.690171    0.911160
H       -3.139568   -1.622757   -1.028745
H       -4.138216   -0.073845   -1.002143
H       -2.913332   -1.510117    1.473646
H       -3.917765    0.035354    1.488399

34
Pd-M-c_079, G=-991.099321 a.u.
C       -3.860355    0.412060   -0.940536
C       -2.617721    1.030436   -0.580830
C       -1.475538    0.494200   -0.053118
C       -4.305116   -0.825165   -0.577120
C       -1.204819   -0.927025    0.222354
C       -3.614739   -1.776382    0.242094
C       -2.302294   -1.814028    0.605022
H       -4.543249    1.040339   -1.506540
H       -2.594957    2.097257   -0.790229
H       -5.312205   -1.101109   -0.878741
H       -4.226440   -2.598313    0.608042
C        0.333227   -2.743716    0.510868
H       -0.307488   -3.423477   -0.063442
H        1.370202   -2.955813    0.249382
H        0.209022   -2.969408    1.579105
H       -2.013578   -2.645716    1.240283
C       -0.196224    3.124175   -0.696958
H       -0.232988    2.893993   -1.765050
H       -1.084443    3.694599   -0.406976
H        0.688791    3.739562   -0.509724
C       -0.175906    2.099592    2.036727
H       -0.157300    1.219630    2.684982
H        0.671736    2.740216    2.297758
H       -1.109965    2.648596    2.194496
N        0.042309   -1.339878    0.221122
P       -0.014222    1.580539    0.276521
Pd       1.675619    0.116301   -0.125898
H        2.642836    1.321941   -0.337527
C        3.653485   -1.172293    0.080422
C        3.235624   -1.283940   -1.211546
H        3.386233   -1.911419    0.831663
H        4.389352   -0.429958    0.373556
H        2.622013   -2.117635   -1.542748
H        3.623390   -0.629542   -1.986943

24
Pd-M-c_080, G=-929.458251 a.u.
C        1.662643   -0.770471    0.000000
C        1.417679    0.709488    0.000014
C        2.580688    1.589387   -0.000006
C        3.834095    1.073803   -0.000037
C        4.054825   -0.355244   -0.000054
C        3.013575   -1.238630   -0.000035
H        2.431426    2.661777    0.000014
H        4.695183    1.734760   -0.000048
H        5.075497   -0.725916   -0.000081
H        3.188707   -2.309367   -0.000046
N        0.182006    1.125332    0.000059
C       -0.106893    2.557720    0.000078
H        0.309589    3.044191   -0.890291
H       -1.185623    2.708025    0.000144
H        0.309699    3.044182    0.890403
S        0.408055   -1.887187    0.000034
Pd      -1.433956   -0.426812    0.000018
H       -2.371053   -1.650985   -0.000035
C       -3.294479    0.740608    0.685355
C       -3.294365    0.740641   -0.685552
H       -2.881017    1.569471    1.254847
H       -3.869691    0.010747    1.247643
H       -2.880808    1.569532   -1.254934
H       -3.869485    0.010808   -1.247972

26
Pd-M-c_081, G=-968.381776 a.u.
C       -4.454307    0.360966    0.053082
C       -4.009494   -0.941932    0.116154
C       -2.689455   -1.429952    0.068486
C       -3.638254    1.502361   -0.073976
C       -1.448567   -0.801192   -0.010211
C       -2.266379    1.619092   -0.109096
C       -1.195855    0.654694   -0.020447
H       -5.527773    0.528293    0.088401
H       -4.773898   -1.712094    0.199761
H       -2.620202   -2.515136    0.102735
H       -4.173140    2.447574   -0.153977
H       -1.928556    2.641873   -0.222893
N        0.069258    1.053938    0.026552
C        0.365669    2.478378    0.049922
H       -0.134077    2.995666    0.881840
H        1.439752    2.622323    0.175637
H        0.074883    2.983168   -0.884104
S       -0.088933   -1.902054   -0.083229
Pd       1.669090   -0.416667   -0.007570
H        2.644983   -1.637049   -0.035230
C        3.427597    0.843476   -0.632448
C        3.423291    0.776308    0.742942
H        2.994549    1.688776   -1.159834
H        4.049202    0.179697   -1.224474
H        2.985515    1.565728    1.347815
H        4.043287    0.059977    1.271904

30
Pd-M-c_082, G=-1008.026321 a.u.
C       -4.341591    0.598302   -0.494338
C       -3.884250   -0.606230   -0.942641
C       -2.609244   -1.203121   -0.681913
C       -3.634436    1.527315    0.334446
C       -1.467775   -0.665328   -0.152914
C       -2.309776    1.577498    0.651207
C       -1.199555    0.731376    0.216306
H       -5.367832    0.862866   -0.735076
H       -4.573485   -1.223183   -1.512715
H       -2.538876   -2.248639   -0.974311
H       -4.244605    2.323046    0.756218
H       -2.019358    2.391876    1.307386
N        0.039202    1.163011    0.233119
C        0.307426    2.558411    0.579065
H        0.194317    2.737006    1.657383
H        1.336393    2.801869    0.312203
H       -0.351674    3.250324    0.041686
S       -0.079835   -1.831696   -0.034286
C       -0.110561   -2.251231    1.762062
H        0.752302   -2.896034    1.942010
H       -0.041681   -1.352305    2.375536
H       -1.032699   -2.797594    1.969819
Pd       1.674335   -0.256270   -0.189504
H        2.684108   -1.395395   -0.489452
C        3.248143    1.121225   -1.078030
C        3.547091    0.960700    0.253014
H        2.670421    1.971493   -1.431379
H        3.738278    0.521829   -1.839399
H        3.220684    1.680888    0.998657
H        4.284427    0.232928    0.577799

24
Pd-M-c_083, G=-991.671185 a.u.
C        1.750265   -0.683095    0.000006
C        1.359254    0.681460   -0.000014
C        2.472487    1.578747   -0.000030
C        3.788697    1.133454   -0.000037
C        4.103650   -0.228606   -0.000020
C        3.054352   -1.149024    0.000001
H        2.282041    2.645151   -0.000065
H        4.587966    1.870864   -0.000059
H        5.133059   -0.571445   -0.000023
H        3.245805   -2.217876    0.000019
N        0.053516    1.069362   -0.000045
C       -0.192684    2.496142    0.000100
H        0.225181    3.001235   -0.887293
H       -1.268902    2.692239    0.000291
H        0.225472    3.001107    0.887427
Cl       0.442617   -1.919795    0.000046
Pd      -1.458400   -0.418900   -0.000003
H       -2.487734   -1.607367   -0.000089
C       -3.146333    0.769715    0.695430
C       -3.146327    0.769656   -0.695501
H       -2.701513    1.586916    1.255361
H       -3.806390    0.111068    1.250726
H       -2.701488    1.586813   -1.255478
H       -3.806377    0.110979   -1.250771

32
Pd-M-c_084, G=-665.985105 a.u.
C        2.553263   -1.505460   -0.079428
C        1.419023   -0.702769   -0.002058
C        1.512044    0.716442    0.011610
C        2.821965    1.261408   -0.079909
C        3.945164    0.445281   -0.168690
C        3.830111   -0.945838   -0.168740
H        2.447693   -2.587646   -0.072994
H        2.951660    2.336873   -0.087377
H        4.926781    0.908192   -0.241603
H        4.706576   -1.582506   -0.239063
C        0.533887    2.922687    0.155708
H       -0.438403    3.390778    0.299688
H        1.188241    3.240334    0.983912
H        0.969217    3.320536   -0.776838
C       -0.192108   -2.270871   -0.967854
H       -1.215691   -2.646954   -0.873268
H       -0.077822   -1.771202   -1.932182
H        0.489218   -3.131889   -0.930799
N        0.376875    1.478207    0.121350
N        0.076090   -1.301925    0.116230
C       -0.069826   -1.957374    1.439019
H       -1.079480   -2.365756    1.542634
H        0.652606   -2.776654    1.559407
H        0.099409   -1.216906    2.223276
Pd      -1.360442    0.477771   -0.010237
H       -2.154097    1.807082   -0.068983
C       -3.187703   -0.413263   -0.896949
C       -3.274325   -0.545716    0.476989
H       -2.855528   -1.237770   -1.521642
H       -3.689935    0.396418   -1.416035
H       -3.017990   -1.481471    0.966112
H       -3.841854    0.159939    1.075421

26
Pd-M-c_085, G=-645.397922 a.u.
C        3.815924   -1.195187    0.000292
C        2.478901   -1.595627    0.000166
C        1.275700   -0.863731   -0.000045
C        4.355195    0.083993    0.000231
C        1.146792    0.616857   -0.000119
C        3.629945    1.282880    0.000034
C        2.263011    1.508887   -0.000108
H        4.533701   -2.013965    0.000451
H        2.296688   -2.667366    0.000237
H        5.438891    0.166699    0.000338
H        4.233363    2.189753   -0.000009
O        0.186660   -1.564488   -0.000134
N       -0.112227    1.052302   -0.000216
C       -0.386467    2.475587   -0.000142
H        0.021700    2.982023   -0.888597
H       -1.468189    2.635640   -0.000032
H        0.021886    2.981962    0.888261
H        1.994595    2.559563   -0.000251
Pd      -1.573704   -0.523764   -0.000255
H       -2.448398   -1.817147   -0.000345
C       -3.371862    0.503922    0.694124
C       -3.372456    0.504332   -0.692608
H       -3.013880    1.363206    1.255017
H       -3.959864   -0.216804    1.253157
H       -3.014994    1.363973   -1.253281
H       -3.960935   -0.216067   -1.251561

28
Pd-M-c_086, G=-646.559914 a.u.
C        2.906813   -1.051322   -0.000035
C        1.607891   -0.572841    0.000034
C        1.282927    0.814563    0.000060
C        2.395983    1.694204   -0.000078
C        3.707379    1.218650   -0.000167
C        3.979227   -0.146924   -0.000136
H        3.105672   -2.117277   -0.000026
H        2.221667    2.763982   -0.000110
H        4.526227    1.934237   -0.000264
H        4.999168   -0.518078   -0.000204
C       -0.303670    2.616174    0.000270
H       -1.385443    2.787901    0.000678
H        0.105356    3.130649    0.887342
H        0.104731    3.130606   -0.887120
C        0.692387   -2.843053    0.000038
H       -0.297577   -3.293686    0.000036
H        1.245244   -3.141625   -0.896922
H        1.245270   -3.141701    0.896957
N       -0.028721    1.199229    0.000256
O        0.484261   -1.426449    0.000097
Pd      -1.391526   -0.389824    0.000058
H       -2.313826   -1.677759    0.000037
C       -3.146945    0.650479    0.697314
C       -3.146550    0.650536   -0.697994
H       -2.775145    1.505573    1.254241
H       -3.761546   -0.051220    1.251810
H       -2.774460    1.505639   -1.254710
H       -3.760855   -0.051158   -1.252823

32
Pd-M-c_087, G=-952.620629 a.u.
C        2.788442    1.299828   -0.000024
C        1.586559    0.583875   -0.000009
C        1.567411   -0.847665   -0.000003
C        2.844879   -1.483698   -0.000007
C        4.023375   -0.748723   -0.000022
C        4.020227    0.651100   -0.000031
H        2.759894    2.388564   -0.000028
H        2.909187   -2.564235    0.000001
H        4.970617   -1.284123   -0.000026
H        4.948142    1.214566   -0.000042
C        0.497156   -3.003554    0.000011
H       -0.495871   -3.444587   -0.000009
H        1.034983   -3.374696   -0.888016
H        1.034946   -3.374692    0.888062
C       -0.044227    2.547673    1.443409
H       -0.979277    3.118641    1.460777
H        0.027492    1.967003    2.367479
H        0.795503    3.249905    1.402086
N        0.386179   -1.547996    0.000002
C       -0.044272    2.547695   -1.443372
H       -0.979331    3.118650   -1.460710
H        0.795449    3.249939   -1.402055
H        0.027437    1.967040   -2.367451
P       -0.031479    1.386981    0.000009
Pd      -1.431988   -0.601477    0.000023
H       -2.159487   -2.007962    0.000046
C       -3.376130    0.249974    0.690628
C       -3.376112    0.249856   -0.690752
H       -3.136822    1.148596    1.251665
H       -3.849785   -0.549878    1.250077
H       -3.136785    1.148394   -1.251917
H       -3.849747   -0.550080   -1.250098

26
Pd-M-c_088, G=-968.381782 a.u.
C        3.638284    1.502385   -0.073628
C        4.454358    0.360941    0.052836
C        4.009546   -0.941970    0.115613
C        2.266406    1.619135   -0.108585
C        2.689488   -1.429957    0.068163
C        1.195868    0.654714   -0.020352
C        1.448585   -0.801177   -0.010166
H        4.173160    2.447636   -0.153254
H        5.527833    0.528250    0.087992
H        4.773958   -1.712167    0.198829
H        1.928596    2.641977   -0.221851
H        2.620229   -2.515146    0.102251
S        0.088946   -1.902060   -0.082846
N       -0.069259    1.053953    0.026429
C       -0.365690    2.478391    0.049695
H       -0.074400    2.983216   -0.884151
H       -1.439841    2.622328    0.174831
H        0.133596    2.995658    0.881906
Pd      -1.669092   -0.416651   -0.007533
H       -2.644954   -1.637062   -0.035070
C       -3.423400    0.776383    0.742688
C       -3.427665    0.843266   -0.632718
H       -2.985698    1.565958    1.347411
H       -4.043358    0.060114    1.271778
H       -2.994660    1.688486   -1.160268
H       -4.049205    0.179322   -1.224628

28
Pd-M-c_089, G=-969.561624 a.u.
C       -1.706360   -0.484012   -0.209019
C       -1.320924    0.870072    0.040333
C       -2.412573    1.782644    0.181455
C       -3.733186    1.371057    0.064753
C       -4.071111    0.038346   -0.202850
C       -3.036435   -0.882744   -0.348000
H       -2.207308    2.827558    0.381440
H       -4.521759    2.112085    0.178077
H       -5.106658   -0.270036   -0.304599
H       -3.257584   -1.924135   -0.572500
N       -0.010133    1.224625    0.122940
C        0.271761    2.623813    0.362892
H       -0.135825    2.985532    1.322899
H        1.352622    2.789696    0.394145
H       -0.131096    3.281870   -0.426289
S       -0.418021   -1.714016   -0.408451
C       -0.477570   -2.608971    1.203239
H       -1.433233   -3.134329    1.266305
H        0.345098   -3.327340    1.210208
H       -0.375932   -1.906883    2.031425
Pd       1.451964   -0.295145   -0.140386
H        2.414169   -1.533385   -0.335991
C        3.218382    0.982807   -0.655633
C        3.230526    0.770708    0.705380
H        2.771742    1.875976   -1.082487
H        3.826347    0.379484   -1.321978
H        2.801203    1.493526    1.392496
H        3.852065   -0.003387    1.143962

28
Pd-M-c_090, G=-1031.340299 a.u.
C        1.739970   -0.758865    0.055161
C        1.465860    0.614957    0.047448
C        2.536791    1.465927   -0.256451
C        3.805550    0.960183   -0.543784
C        4.039919   -0.412993   -0.521572
C        2.995464   -1.287118   -0.217434
H        2.387274    2.539068   -0.270899
H        4.609979    1.648319   -0.782568
H        5.023927   -0.811435   -0.745782
H        3.150195   -2.360681   -0.205042
N        0.136904    1.127470    0.394812
C       -0.181079    2.403782   -0.294779
H       -1.222246    2.662424   -0.089659
H        0.438266    3.233699    0.064468
H       -0.038816    2.286878   -1.370995
C        0.057231    1.331077    1.876255
H       -0.946455    1.674889    2.138761
H        0.257952    0.390103    2.391689
H        0.789837    2.080013    2.202032
Cl       0.441361   -1.936105    0.419213
Pd      -1.469397   -0.484404   -0.086080
H       -2.406590   -1.678864   -0.315067
C       -3.377036    0.632956    0.063394
C       -3.030135    0.551121   -1.275095
H       -3.143177    1.516724    0.651941
H       -4.102959   -0.049470    0.496199
H       -2.505648    1.363632   -1.771014
H       -3.475919   -0.197376   -1.923508

28
Pd-M-c_091, G=-670.974434 a.u.
C        1.631037   -0.851423    0.209833
C        1.446701    0.520411    0.035278
C        2.561006    1.251190   -0.393808
C        3.780719    0.612054   -0.631889
C        3.915891   -0.762551   -0.435558
C        2.820406   -1.516826   -0.005959
H        2.485777    2.321924   -0.545476
H        4.629159    1.198294   -0.969339
H        4.864928   -1.254466   -0.621031
H        2.878110   -2.588835    0.148844
N        0.144334    1.111244    0.342507
C       -0.139186    2.331450   -0.450464
H       -1.171379    2.638766   -0.264271
H        0.511729    3.166710   -0.166044
H       -0.007662    2.119136   -1.513537
C        0.064443    1.425616    1.802998
H       -0.927219    1.824650    2.031601
H        0.228664    0.516608    2.385797
H        0.823369    2.167533    2.081037
F        0.529606   -1.607365    0.615815
Pd      -1.387297   -0.585802   -0.004676
H       -2.258062   -1.843029   -0.141663
C       -3.331102    0.406406   -0.012632
C       -2.925027    0.225315   -1.332089
H       -3.170872    1.353748    0.496814
H       -4.049828   -0.266162    0.446895
H       -2.430261    1.023148   -1.880182
H       -3.316908   -0.593407   -1.928497

30
Pd-M-c_092, G=-685.048079 a.u.
C       -3.815355   -1.312137   -0.066073
C       -2.525103   -1.652606    0.248548
C       -1.309367   -0.880189    0.228327
C       -4.334551   -0.063211   -0.495108
C       -1.255522    0.572720    0.073780
C       -3.649668    1.120758   -0.612490
C       -2.288307    1.396365   -0.311908
H       -4.538706   -2.121541   -0.002319
H       -2.334926   -2.689955    0.511831
H       -5.392221   -0.045411   -0.743561
H       -4.223569    1.982726   -0.942241
O       -0.234251   -1.546799    0.384751
N        0.058460    1.138203    0.368265
C        0.194305    1.321417    1.848498
H        0.015926    0.373139    2.358918
H        1.208565    1.658396    2.073838
H       -0.522132    2.070281    2.210676
H       -2.037350    2.447549   -0.409837
C        0.381339    2.401983   -0.328966
H        1.436462    2.626322   -0.155063
H        0.213218    2.287024   -1.402065
H       -0.200463    3.254758    0.044891
Pd       1.568246   -0.594863   -0.060613
H        2.332077   -1.912279   -0.215461
C        3.227510    0.230522   -1.265115
C        3.589022    0.293186    0.068453
H        2.808483    1.094353   -1.775348
H        3.575493   -0.576435   -1.903011
H        3.467753    1.210388    0.640492
H        4.231058   -0.461486    0.512911

28
Pd-M-c_093, G=-646.592014 a.u.
C       -3.917275   -0.842107    0.000012
C       -2.738710   -1.576189    0.000002
C       -1.477163   -0.934580   -0.000012
C       -1.464866    0.479659   -0.000008
C       -2.657888    1.208808   -0.000001
C       -3.890113    0.558568    0.000010
H       -4.870929   -1.364784    0.000021
H       -2.748041   -2.662033    0.000001
H       -2.628324    2.296141   -0.000001
H       -4.811778    1.132693    0.000018
O       -0.373087   -1.669455   -0.000045
N       -0.152225    1.151958   -0.000005
C        0.019726    1.980513   -1.214914
H       -0.725776    2.786159   -1.266630
H        1.015411    2.435489   -1.211086
H       -0.084038    1.347243   -2.098555
C        0.019677    1.980520    1.214910
H       -0.725807    2.786186    1.266575
H       -0.084164    1.347259    2.098548
H        1.015373    2.435467    1.211151
Pd       1.335573   -0.609150    0.000004
H        2.128421   -1.936441    0.000071
C        3.205719    0.333451   -0.691793
C        3.205759    0.333387    0.691808
H        2.916665    1.218077   -1.252534
H        3.735435   -0.429315   -1.253600
H        2.916733    1.217930    1.252694
H        3.735539   -0.429446    1.253463

32
Pd-M-c_094, G=-686.240934 a.u.
C        2.851854    1.197819   -0.223757
C        1.597550    0.659414    0.046756
C        1.387055   -0.731142    0.048070
C        2.471499   -1.567384   -0.222650
C        3.733471   -1.037668   -0.501647
C        3.921137    0.340756   -0.499622
H        3.008404    2.269214   -0.236849
H        2.340450   -2.643609   -0.219949
H        4.560587   -1.705622   -0.717974
H        4.896281    0.763983   -0.717941
C       -0.037898   -1.496764    1.849222
H       -1.045630   -1.839830    2.098085
H        0.687130   -2.259581    2.159819
H        0.168989   -0.570395    2.388818
C        0.660403    2.891608    0.450177
H       -0.304487    3.282242    0.765394
H        1.418018    3.098666    1.209601
H        0.947029    3.318478   -0.514489
N        0.053922   -1.251760    0.378232
C       -0.279501   -2.494207   -0.359840
H        0.331490   -3.344222   -0.034250
H       -1.324947   -2.748557   -0.167284
H       -0.132671   -2.336300   -1.430240
O        0.483096    1.458412    0.328913
Pd      -1.388108    0.461494   -0.087769
H       -2.215704    1.739016   -0.334900
C       -3.036070   -0.441162   -1.230784
C       -3.351538   -0.494350    0.119304
H       -2.592522   -1.294071   -1.737820
H       -3.448027    0.333038   -1.870843
H       -3.174219   -1.395634    0.701035
H       -4.017187    0.237986    0.566871

36
Pd-M-c_095, G=-992.298869 a.u.
C        1.659005   -0.698455   -0.000002
C        1.564379    0.702973    0.000005
C        2.742961    1.468983    0.000006
C        3.995150    0.863264   -0.000001
C        4.080942   -0.530077   -0.000009
C        2.922658   -1.304018   -0.000011
H        2.679533    2.553673    0.000011
H        4.895149    1.470027    0.000000
H        5.050128   -1.019233   -0.000015
H        3.017535   -2.384488   -0.000018
N        0.448550   -1.561983   -0.000005
P       -0.083261    1.501848    0.000010
C        0.445130   -2.427074   -1.227339
H        1.338064   -3.060686   -1.261146
H       -0.444041   -3.056992   -1.212190
H        0.425574   -1.791071   -2.114104
C        0.445148   -2.427102    1.227309
H       -0.444026   -3.057016    1.212160
H        1.338080   -3.060718    1.261087
H        0.425607   -1.791119    2.114088
C       -0.077503    2.642577   -1.451591
H       -1.015109    3.207887   -1.473223
H        0.754521    3.352394   -1.403934
H        0.001096    2.064629   -2.376663
C       -0.077510    2.642586    1.451604
H        0.754518    3.352400    1.403949
H       -1.015113    3.207900    1.473227
H        0.001081    2.064643    2.376680
Pd      -1.473705   -0.491982    0.000018
H       -2.214400   -1.889655    0.000006
C       -3.464638    0.319331    0.688305
C       -3.464535    0.319454   -0.688391
H       -3.228093    1.217747    1.250989
H       -3.910010   -0.497906    1.247083
H       -3.227919    1.217967   -1.250889
H       -3.909824   -0.497692   -1.247371

30
Pd-M-c_096, G=-1008.022547 a.u.
C        4.014599   -1.007850   -0.137582
C        2.749362   -1.469184    0.155015
C        1.471612   -0.825648    0.147736
C        4.416194    0.283578   -0.544597
C        1.287450    0.610847    0.094950
C        3.616182    1.400568   -0.619459
C        2.249499    1.536363   -0.273833
H        4.802581   -1.755209   -0.087258
H        2.690446   -2.532502    0.375538
H        5.463742    0.406360   -0.805937
H        4.098079    2.322789   -0.933359
N       -0.039369    1.097399    0.467126
C       -0.404023    2.431765   -0.062851
H       -0.271839    2.452114   -1.146783
H       -1.454957    2.610790    0.170727
H        0.173123    3.244915    0.396701
H        1.913215    2.565514   -0.314098
C       -0.148657    1.116304    1.964804
H       -1.169962    1.385149    2.241148
H        0.074284    0.128779    2.369757
H        0.545826    1.854168    2.386822
S        0.148970   -1.926661    0.218425
Pd      -1.654213   -0.489367   -0.132256
H       -2.521941   -1.728280   -0.404594
C       -3.647333    0.603400    0.088453
C       -3.291015    0.649386   -1.236807
H       -3.446197    1.436740    0.757824
H       -4.325028   -0.156691    0.465249
H       -2.792621    1.518213   -1.658837
H       -3.676085   -0.074362   -1.948764

28
Pd-M-c_097, G=-969.585643 a.u.
C       -1.667005   -0.821091    0.011696
C       -1.502453    0.575596   -0.007645
C       -2.618709    1.413320   -0.124803
C       -3.903169    0.887460   -0.243887
C       -4.075471   -0.498935   -0.231215
C       -2.973391   -1.336429   -0.102377
H       -2.490415    2.491933   -0.122470
H       -4.755678    1.552814   -0.344299
H       -5.069485   -0.928475   -0.324591
H       -3.105738   -2.414552   -0.095242
N       -0.157478    1.159356    0.160425
C       -0.042567    1.719027    1.532648
H        0.961411    2.124350    1.684081
H       -0.775990    2.521207    1.697145
H       -0.217019    0.920843    2.256645
C        0.119226    2.208377   -0.845154
H        1.144669    2.565983   -0.716096
H        0.008018    1.785151   -1.845784
H       -0.550574    3.073373   -0.746755
S       -0.327633   -1.976216    0.183768
Pd       1.442482   -0.508624   -0.006336
H        2.323703   -1.782543   -0.038583
C        3.206366    0.502911   -0.991673
C        3.306351    0.730487    0.361846
H        2.782217    1.247115   -1.660054
H        3.744620   -0.309608   -1.468236
H        2.973284    1.667687    0.799383
H        3.922209    0.101050    0.996452

32
Pd-M-c_098, G=-1009.238858 a.u.
C        1.711155    0.572431   -0.238059
C        1.455846   -0.781834    0.026710
C        2.544340   -1.662531    0.081630
C        3.845863   -1.212598   -0.133503
C        4.086972    0.133207   -0.412391
C        3.017507    1.022458   -0.471459
H        2.382113   -2.713837    0.295207
H        4.669399   -1.918391   -0.089401
H        5.096651    0.487173   -0.594009
H        3.190092    2.067784   -0.710573
N        0.089990   -1.280002    0.270173
C       -0.036899   -1.690703    1.699550
H       -1.052572   -2.044588    1.887084
H        0.665414   -2.495667    1.948456
H        0.167182   -0.832974    2.343841
C       -0.222165   -2.432156   -0.621294
H       -1.253430   -2.746497   -0.444338
H       -0.109059   -2.125240   -1.663048
H        0.429304   -3.292355   -0.429079
S        0.390057    1.791720   -0.363036
C        0.544982    2.708971    1.228712
H        1.511767    3.216350    1.237227
H       -0.259051    3.448015    1.240025
H        0.455591    2.037822    2.083214
Pd      -1.473250    0.372522   -0.127328
H       -2.363320    1.613817   -0.356232
C       -3.364905   -0.660440   -0.928785
C       -3.378698   -0.749799    0.440496
H       -2.983662   -1.469974   -1.545897
H       -3.900836    0.126819   -1.449416
H       -3.041878   -1.649877    0.946933
H       -3.929035   -0.033930    1.044808

22
Pd-M-c_099, G=-1010.739221 a.u.
C       -3.796147   -1.397468   -0.000005
C       -4.511611   -0.172360   -0.000014
C       -3.988687    1.098597   -0.000015
C       -2.443190   -1.623517    0.000005
C       -2.625985    1.488361   -0.000006
C       -1.314719   -0.722112    0.000010
C       -1.485858    0.720911    0.000004
H       -4.412148   -2.293402   -0.000007
H       -5.595074   -0.255197   -0.000022
H       -4.696616    1.922619   -0.000022
H       -2.115743   -2.659942    0.000011
H       -2.461776    2.562684   -0.000008
O       -0.172699   -1.274961    0.000022
Cl       0.021149    1.659396    0.000011
Pd       1.727889   -0.389523    0.000003
H        2.411444   -1.740107    0.000001
C        3.684041    0.363770   -0.692553
C        3.684035    0.363820    0.692512
H        3.441700    1.262823   -1.254920
H        4.157222   -0.437245   -1.253403
H        3.441694    1.262918    1.254809
H        4.157210   -0.437154    1.253426

22
Pd-M-c_100, G=-650.379987 a.u.
C       -3.789243   -1.179997    0.000247
C       -4.410130    0.096231    0.000437
C       -3.801657    1.330741    0.000287
C       -2.456669   -1.518921   -0.000057
C       -2.414928    1.617085   -0.000085
C       -1.279380   -0.695498   -0.000253
C       -1.361676    0.747432   -0.000306
H       -4.475462   -2.023433    0.000373
H       -5.496627    0.090898    0.000715
H       -4.451610    2.200955    0.000456
H       -2.211243   -2.577753   -0.000146
H       -2.132083    2.667041   -0.000214
O       -0.149148   -1.280610   -0.000469
F       -0.128140    1.347161   -0.000665
Pd       1.697260   -0.289508    0.000002
H        2.468274   -1.581691   -0.000216
C        3.575916    0.627464   -0.692165
C        3.575658    0.627233    0.693031
H        3.250618    1.501126   -1.253613
H        4.121822   -0.125192   -1.254227
H        3.250159    1.500780    1.254540
H        4.121305   -0.125573    1.255146

26
Pd-M-c_101, G=-665.640987 a.u.
C        3.799966   -1.340860   -0.000135
C        4.423567   -0.073135   -0.000273
C        3.800324    1.154201   -0.000243
C        2.461118   -1.656694    0.000061
C        2.418281    1.456531   -0.000083
C        1.286928   -0.835845    0.000173
C        1.317353    0.625850    0.000086
H        4.474075   -2.194030   -0.000186
H        5.509857   -0.070984   -0.000414
H        4.449394    2.025757   -0.000365
H        2.203734   -2.712524    0.000157
H        2.209908    2.520271   -0.000108
O        0.046473    1.147550    0.000205
O        0.172334   -1.456651    0.000407
C       -0.160218    2.575496    0.000357
H        0.268244    3.023408    0.901265
H        0.267910    3.023560   -0.900635
H       -1.240405    2.713273    0.000573
Pd      -1.657118   -0.483272    0.000043
H       -2.436155   -1.778819   -0.000006
C       -3.553433    0.405688    0.691809
C       -3.553157    0.405552   -0.692647
H       -3.257194    1.286903    1.256954
H       -4.080305   -0.360310    1.253411
H       -3.256682    1.286669   -1.257821
H       -4.079794   -0.360547   -1.254332

24
Pd-M-c_102, G=-893.086259 a.u.
C        3.913565   -1.211003    0.000352
C        2.686120   -1.802001    0.000095
C        1.493470   -0.992737   -0.000048
C        1.656249    0.493456    0.000045
C        2.986687    1.046200    0.000320
C        4.072245    0.225436    0.000463
H        4.806405   -1.829790    0.000475
H        2.556743   -2.878733    0.000009
H        3.115762    2.123344    0.000383
H        5.074148    0.642350    0.000653
O        0.361607   -1.556732   -0.000259
C        0.547885    3.166533   -0.000171
H        1.118147    3.449971   -0.892038
H       -0.397407    3.714805   -0.000204
H        1.118073    3.449867    0.891773
P        0.189937    1.361848   -0.000321
Pd      -1.499068   -0.531754   -0.000422
H       -2.210242   -1.897059    0.000004
C       -3.479613    0.248600    0.691399
C       -3.480226    0.249545   -0.689080
H       -3.235018    1.145052    1.255238
H       -3.936230   -0.562932    1.250724
H       -3.236201    1.146914   -1.251705
H       -3.937274   -0.561152   -1.249273

30
Pd-M-c_103, G=-971.684527 a.u.
C        3.853130   -1.642191    0.000177
C        2.509962   -1.902964    0.000068
C        1.364339   -1.014716   -0.000038
C        4.532911   -0.392448    0.000223
C        1.452142    0.439908   -0.000007
C        3.974871    0.860670    0.000181
C        2.595119    1.208424    0.000085
H        4.496860   -2.518623    0.000232
H        2.206936   -2.946822    0.000045
H        5.618614   -0.445075    0.000302
H        4.662168    1.702601    0.000231
O        0.240852   -1.613527   -0.000153
C       -0.123216    2.440490   -1.454153
H       -0.059257    1.856543   -2.376744
H       -1.042737    3.034358   -1.486678
H        0.728641    3.126326   -1.402377
H        2.433966    2.285274    0.000085
C       -0.123401    2.440480    1.453958
H       -1.042945    3.034319    1.486394
H       -0.059508    1.856531    2.376552
H        0.728437    3.126346    1.402271
P       -0.205167    1.303078   -0.000107
Pd      -1.659043   -0.713531   -0.000262
H       -2.318454   -2.126760   -0.000370
C       -3.664627   -0.036559    0.691466
C       -3.665206   -0.036178   -0.689999
H       -3.483383    0.875665    1.252986
H       -4.076637   -0.871404    1.250110
H       -3.484480    0.876401   -1.251104
H       -4.077681   -0.870683   -1.248809

20
Pd-M-c_104, G=-910.034880 a.u.
C        1.550880   -0.772165    0.000001
C        1.587165    0.754789   -0.000005
C        2.870217    1.396449    0.000003
C        4.008949    0.647636    0.000016
C        3.976549   -0.807937    0.000023
C        2.808058   -1.495537    0.000017
H        2.907529    2.480690   -0.000002
H        4.976953    1.139600    0.000022
H        4.921974   -1.342242    0.000033
H        2.758621   -2.579005    0.000022
O        0.468422   -1.387480   -0.000005
S        0.167185    1.616331   -0.000018
Pd      -1.438207   -0.401050   -0.000024
H       -2.210031   -1.727472   -0.000011
C       -3.375219    0.448437    0.691636
C       -3.375262    0.448464   -0.691510
H       -3.088496    1.334226    1.253382
H       -3.875352   -0.337050    1.251057
H       -3.088580    1.334278   -1.253239
H       -3.875434   -0.336999   -1.250930

22
Pd-M-c_105, G=-948.982086 a.u.
C        3.814031   -1.272135    0.000085
C        4.454281   -0.026702    0.000082
C        3.834789    1.216043    0.000034
C        2.461576   -1.564648    0.000044
C        2.471734    1.532477   -0.000018
C        1.300778   -0.734556   -0.000007
C        1.315488    0.736070   -0.000038
H        4.470309   -2.140437    0.000124
H        5.541311   -0.035788    0.000119
H        4.498606    2.078465    0.000038
H        2.194008   -2.618421    0.000053
H        2.259158    2.599085   -0.000048
O        0.186123   -1.373015   -0.000032
S       -0.208668    1.567682   -0.000115
Pd      -1.647683   -0.420523   -0.000074
H       -2.415123   -1.788861   -0.000064
C       -3.522443    0.475026    0.693343
C       -3.522756    0.474909   -0.692828
H       -3.225526    1.358534    1.251141
H       -4.048926   -0.292244    1.252006
H       -3.226086    1.358398   -1.250787
H       -4.049455   -0.292396   -1.251239

26
Pd-M-c_106, G=-988.624693 a.u.
C       -3.825460   -1.434971    0.218349
C       -4.486235   -0.262978   -0.242001
C       -3.915502    0.939494   -0.576294
C       -2.488724   -1.668866    0.399847
C       -2.541988    1.302181   -0.536257
C       -1.330274   -0.826620    0.185039
C       -1.421023    0.578474   -0.190708
H       -4.478219   -2.273252    0.449787
H       -5.567089   -0.333856   -0.331493
H       -4.587038    1.726640   -0.908123
H       -2.201401   -2.656706    0.750859
H       -2.348592    2.329951   -0.835848
O       -0.212906   -1.402237    0.368429
S        0.143385    1.498054   -0.274798
C        0.154512    2.310543    1.380848
H        0.139781    1.569242    2.181328
H        1.077456    2.893653    1.429010
H       -0.700826    2.984398    1.458765
Pd       1.664797   -0.545618    0.000817
H        2.358702   -1.899174    0.210810
C        3.521027   -0.012243   -1.088786
C        3.704932    0.288833    0.248368
H        3.212473    0.750814   -1.798966
H        3.901749   -0.937080   -1.511991
H        3.556113    1.299731    0.619495
H        4.237711   -0.389994    0.907688

20
Pd-M-c_107, G=-972.287763 a.u.
C        1.704758   -0.550387    0.000097
C        1.271595    0.796104   -0.000182
C        2.328809    1.746514   -0.000218
C        3.662718    1.362274   -0.000009
C        4.030890    0.009794    0.000255
C        3.031629   -0.961885    0.000307
H        2.044253    2.794664   -0.000428
H        4.433663    2.128895   -0.000055
H        5.075169   -0.285783    0.000420
H        3.275671   -2.019912    0.000511
O        0.017717    1.180554   -0.000398
Cl       0.421502   -1.824371    0.000190
Pd      -1.480082   -0.281731   -0.000354
H       -2.611321   -1.354942   -0.000308
C       -2.956915    1.155100    0.695436
C       -2.957715    1.155600   -0.693651
H       -2.346738    1.868714    1.241959
H       -3.719562    0.624360    1.256879
H       -2.348188    1.869578   -1.240425
H       -3.721055    0.625263   -1.254529

20
Pd-M-c_108, G=-611.915421 a.u.
C        1.600889   -0.659498    0.000066
C        1.269119    0.709076    0.000097
C        2.387961    1.576883    0.000027
C        3.690519    1.082358   -0.000069
C        3.950605   -0.292977   -0.000097
C        2.874949   -1.186804   -0.000029
H        2.190976    2.644926    0.000054
H        4.520559    1.784473   -0.000123
H        4.968726   -0.668618   -0.000174
H        3.015003   -2.263400   -0.000048
O        0.025042    1.148117    0.000204
F        0.508831   -1.561247    0.000125
Pd      -1.395309   -0.384617   -0.000036
H       -2.463046   -1.525594   -0.000240
C       -2.944287    0.927123    0.697796
C       -2.944111    0.927301   -0.697865
H       -2.393448    1.688696    1.242954
H       -3.677723    0.354044    1.256502
H       -2.393123    1.689007   -1.242687
H       -3.677401    0.354361   -1.256906

24
Pd-M-c_109, G=-627.179303 a.u.
C        2.718161   -1.486671    0.000067
C        1.462138   -0.850807    0.000185
C        1.465995    0.566535   -0.000015
C        2.642273    1.307473   -0.000251
C        3.874550    0.643103   -0.000333
C        3.902777   -0.751593   -0.000177
H        2.726802   -2.572469    0.000210
H        2.617402    2.392031   -0.000390
H        4.794928    1.219083   -0.000526
H        4.855127   -1.275598   -0.000242
O        0.344091   -1.573259    0.000533
O        0.185017    1.144508    0.000037
C        0.080265    2.562512    0.000507
H       -0.986101    2.795158    0.000744
H        0.547812    2.987082    0.896445
H        0.547511    2.987663   -0.895313
Pd      -1.363983   -0.514354    0.000000
H       -2.166181   -1.812272   -0.000496
C       -3.177770    0.509468    0.692663
C       -3.177641    0.509322   -0.693263
H       -2.825600    1.370669    1.255639
H       -3.760374   -0.213664    1.254773
H       -2.825319    1.370426   -1.256290
H       -3.760125   -0.213885   -1.255400

28
Pd-M-c_110, G=-933.227931 a.u.
C        3.948862   -1.182754   -0.000038
C        2.713715   -1.811337   -0.000023
C        1.510053   -1.058138   -0.000007
C        1.625813    0.360266   -0.000001
C        2.889851    0.975612   -0.000017
C        4.054442    0.218625   -0.000036
H        4.852153   -1.788914   -0.000052
H        2.630360   -2.893929   -0.000025
H        2.958933    2.062525   -0.000015
H        5.027443    0.700828   -0.000047
O        0.360438   -1.710919    0.000001
C        0.117913    2.423372    1.441961
H        1.001458    3.069624    1.399006
H       -0.778191    3.053678    1.457338
H        0.152287    1.842405    2.368018
C        0.117925    2.423403   -1.441900
H        1.001473    3.069649   -1.398924
H        0.152304    1.842458   -2.367970
H       -0.778174    3.053716   -1.457269
P        0.056672    1.261449    0.000017
Pd      -1.422834   -0.718566    0.000049
H       -2.126387   -2.129898    0.000084
C       -3.361185    0.103010    0.690926
C       -3.361052    0.102983   -0.691204
H       -3.125646    1.002889    1.251579
H       -3.832031   -0.699177    1.249825
H       -3.125412    1.002805   -1.251904
H       -3.831809   -0.699253   -1.250107

22
Pd-M-c_111, G=-948.995466 a.u.
C       -3.957750   -0.762651    0.000132
C       -4.356418    0.563077    0.000112
C       -3.513722    1.687680    0.000035
C       -2.662400   -1.304302    0.000084
C       -2.135601    1.751819   -0.000048
C       -1.397754   -0.710228    0.000012
C       -1.122578    0.736825   -0.000081
H       -4.756371   -1.501836    0.000190
H       -5.426108    0.756728    0.000160
H       -4.018460    2.652118    0.000036
H       -2.633500   -2.392108    0.000113
H       -1.695746    2.746299   -0.000109
O        0.081238    1.153925   -0.000234
S       -0.034712   -1.811838    0.000065
Pd       1.696390   -0.263047   -0.000183
H        2.754381   -1.390792   -0.000200
C        3.264770    1.182214   -0.688061
C        3.264786    1.181469    0.688988
H        2.685168    1.914206   -1.244039
H        3.988514    0.603278   -1.253118
H        2.685187    1.912908    1.245699
H        3.988500    0.601953    1.253487

24
Pd-M-c_112, G=-950.172901 a.u.
C       -1.595716    0.507875   -0.240161
C       -1.502071   -0.851917    0.158796
C       -2.724819   -1.559479    0.290383
C       -3.942777   -0.948791    0.031196
C       -4.011901    0.392720   -0.375896
C       -2.830601    1.112230   -0.514884
H       -2.668279   -2.599338    0.597845
H       -4.858199   -1.525894    0.139640
H       -4.968422    0.860254   -0.588493
H       -2.853091    2.149157   -0.841669
O       -0.370721   -1.484619    0.412257
S       -0.085761    1.457036   -0.409240
C       -0.023668    2.352880    1.199397
H        0.900706    2.937214    1.219943
H       -0.880004    3.027859    1.263582
H       -0.038711    1.645323    2.030344
Pd       1.395480   -0.562913    0.037191
H        2.107977   -1.899330    0.363467
C        3.238290    0.022779   -1.023088
C        3.352621    0.430795    0.293748
H        2.914736    0.712983   -1.797421
H        3.696608   -0.899453   -1.365840
H        3.132659    1.455221    0.582091
H        3.903718   -0.160173    1.018548

24
Pd-M-c_113, G=-1011.927116 a.u.
C        3.923342    1.011083   -0.000348
C        2.627411    1.530694   -0.000127
C        1.524053    0.672151    0.000098
C        1.766622   -0.707064    0.000088
C        3.052023   -1.235061   -0.000134
C        4.141957   -0.364687   -0.000355
H        4.763627    1.697680   -0.000523
H        2.489973    2.604481   -0.000140
H        3.195201   -2.310428   -0.000131
H        5.149380   -0.766606   -0.000532
O        0.210786    1.125184    0.000308
C        0.002888    2.554539    0.000618
H       -1.075852    2.702754    0.000905
H        0.435577    2.999570    0.900375
H        0.435146    2.999909   -0.899180
Cl       0.417830   -1.876331    0.000424
Pd      -1.534520   -0.395967   -0.000085
H       -2.509326   -1.555463   -0.000328
C       -3.306304    0.730513    0.693146
C       -3.306025    0.730636   -0.693792
H       -2.887825    1.559193    1.260166
H       -3.933192    0.041523    1.252219
H       -2.887321    1.559421   -1.260493
H       -3.932698    0.041751   -1.253235

24
Pd-M-c_114, G=-651.558496 a.u.
C        3.932698    0.695398    0.000076
C        2.688084    1.334625    0.000041
C        1.520982    0.569973   -0.000015
C        1.653483   -0.818537   -0.000035
C        2.867067   -1.472932   -0.000002
C        4.029056   -0.695243    0.000054
H        4.832337    1.301942    0.000121
H        2.642581    2.416818    0.000060
H        2.894217   -2.557340   -0.000022
H        4.998886   -1.180667    0.000081
O        0.230777    1.087538   -0.000057
F        0.488338   -1.587299   -0.000092
C        0.090251    2.523689   -0.000081
H       -0.981005    2.722678   -0.000176
H        0.544930    2.947197    0.899483
H        0.545080    2.947179   -0.899576
Pd      -1.460679   -0.488398   -0.000005
H       -2.371442   -1.696472    0.000026
C       -3.273674    0.503069    0.697025
C       -3.273697    0.503130   -0.696865
H       -2.911176    1.360050    1.260819
H       -3.869345   -0.214489    1.254490
H       -2.911217    1.360165   -1.260587
H       -3.869382   -0.214376   -1.254382

32
Pd-M-c_115, G=-972.903816 a.u.
C        2.450530   -2.035781   -0.000002
C        1.414750   -1.098791   -0.000028
C        1.702909    0.280451   -0.000083
C        3.045467    0.690178   -0.000161
C        4.082805   -0.238946   -0.000149
C        3.776758   -1.599028   -0.000059
H        2.246732   -3.098808    0.000018
H        3.283497    1.750515   -0.000209
H        5.115071    0.094844   -0.000205
H        4.572687   -2.337353   -0.000051
C        0.610100    2.593611   -1.462103
H       -0.155378    3.375141   -1.469123
H        1.599687    3.061009   -1.432287
H        0.518780    2.004123   -2.378065
C       -0.227894   -2.887026    0.000442
H       -1.314108   -2.961421    0.000682
H        0.172771   -3.364139   -0.898424
H        0.173121   -3.363530    0.899473
C        0.609960    2.593049    1.462627
H        1.599632    3.060290    1.433163
H       -0.155395    3.374698    1.469787
H        0.518377    2.003240    2.378357
O        0.075009   -1.478749   -0.000098
P        0.354229    1.510610    0.000039
Pd      -1.530820    0.203879   -0.000073
H       -2.323397    1.515484    0.000137
C       -3.491538   -0.935089   -0.681335
C       -3.492019   -0.934452    0.681016
H       -3.099397   -1.773726   -1.252310
H       -4.019158   -0.172779   -1.247326
H       -3.100270   -1.772600    1.252980
H       -4.019996   -0.171630    1.245983

26
Pd-M-c_116, G=-988.617393 a.u.
C       -4.017859   -1.053825    0.000003
C       -4.528831    0.255581    0.000035
C       -3.788470    1.420716    0.000044
C       -2.701946   -1.479962   -0.000017
C       -2.389851    1.585128    0.000019
C       -1.459663   -0.783475   -0.000015
C       -1.353310    0.659650   -0.000014
H       -4.756511   -1.851436   -0.000003
H       -5.610325    0.358207    0.000053
H       -4.350443    2.350849    0.000071
H       -2.578754   -2.560047   -0.000033
H       -2.088536    2.625009    0.000028
O       -0.060784    1.117745   -0.000049
C        0.217976    2.537328   -0.000076
H       -0.184599    3.005962   -0.901962
H       -0.184522    3.005981    0.901834
H        1.302712    2.618304   -0.000125
S       -0.089965   -1.835865   -0.000019
Pd       1.741372   -0.399327    0.000006
H        2.633557   -1.628755    0.000046
C        3.587690    0.737744   -0.687175
C        3.587626    0.737803    0.687254
H        3.195386    1.577279   -1.257014
H        4.164665    0.010978   -1.251330
H        3.195270    1.577385    1.256986
H        4.164550    0.011084    1.251520

24
Pd-M-c_117, G=-950.176286 a.u.
C        3.902236    0.972609   -0.000124
C        2.611968    1.507907   -0.000153
C        1.505492    0.657006   -0.000052
C        1.656084   -0.743232    0.000077
C        2.966046   -1.250218    0.000089
C        4.077411   -0.409798   -0.000001
H        4.757668    1.641629   -0.000209
H        2.486785    2.584207   -0.000271
H        3.098719   -2.328296    0.000179
H        5.075956   -0.837664    0.000016
O        0.195539    1.147365   -0.000106
C        0.009182    2.560988    0.000271
H       -1.067579    2.729887    0.000458
H        0.449182    3.011568    0.896818
H        0.448929    3.012019   -0.896174
S        0.305521   -1.903020    0.000275
Pd      -1.470182   -0.426373   -0.000197
H       -2.359399   -1.672131   -0.000403
C       -3.231298    0.794031    0.689348
C       -3.231739    0.794108   -0.688805
H       -2.801272    1.615762    1.256907
H       -3.851389    0.104541    1.253305
H       -2.802025    1.615919   -1.256479
H       -3.852153    0.104710   -1.252516

28
Pd-M-c_118, G=-989.827488 a.u.
C       -3.839486    1.256561   -0.124079
C       -2.547085    1.722590    0.129742
C       -1.468391    0.836995    0.091321
C       -1.696716   -0.520910   -0.197572
C       -2.994388   -0.968350   -0.469014
C       -4.070706   -0.084102   -0.424880
H       -4.665847    1.959763   -0.093651
H       -2.398878    2.772692    0.347420
H       -3.154340   -2.012815   -0.720322
H       -5.074093   -0.439172   -0.634224
O       -0.159417    1.244429    0.320719
C        0.062732    2.615631    0.707492
H        1.131640    2.706212    0.894577
H       -0.231592    3.293516   -0.098632
H       -0.489465    2.844032    1.623024
S       -0.369861   -1.734014   -0.275046
C       -0.435831   -2.495035    1.405189
H        0.376396   -3.223808    1.452059
H       -0.318402   -1.740596    2.183440
H       -1.396221   -3.004949    1.504316
Pd       1.506334   -0.275473   -0.170818
H        2.407853   -1.455608   -0.507059
C        3.231751    1.042510   -0.849279
C        3.431947    0.751916    0.478541
H        2.737986    1.960169   -1.160875
H        3.727087    0.474336   -1.631364
H        3.111398    1.431836    1.264489
H        4.095257   -0.051888    0.784660

28
Pd-M-c_119, G=-1317.982980 a.u.
C        4.125734    0.623217   -0.000016
C        2.870905    1.228609   -0.000018
C        1.687746    0.466701   -0.000016
C        1.840716   -0.922803   -0.000020
C        3.077685   -1.558217   -0.000016
C        4.228663   -0.768842   -0.000013
H        5.020702    1.237070   -0.000015
H        2.808488    2.313185   -0.000019
H        3.144224   -2.640818   -0.000018
H        5.202293   -1.248607   -0.000009
P        0.035701    1.278494    0.000007
C        0.073017    2.412418   -1.455241
H       -0.850735    2.999991   -1.478974
H        0.921727    3.101891   -1.408799
H        0.138428    1.828294   -2.377492
C        0.073059    2.412250    1.455389
H       -0.850634    2.999910    1.479178
H        0.138409    1.828016    2.377575
H        0.921837    3.101646    1.409039
Cl       0.414322   -2.020989   -0.000060
Pd      -1.593838   -0.601227    0.000046
H       -2.474782   -1.897946   -0.000022
C       -3.488473    0.352065    0.691855
C       -3.488210    0.352311   -0.692095
H       -3.177078    1.228323    1.253431
H       -4.017129   -0.415293    1.249407
H       -3.176595    1.228773   -1.253235
H       -4.016645   -0.414853   -1.250124

30
Pd-M-c_120, G=-1294.663498 a.u.
C        4.097739   -1.334841    0.000013
C        2.776970   -1.718832   -0.000012
C        1.558057   -0.955550   -0.000006
C        4.658795   -0.033624    0.000043
C        1.503173    0.484982   -0.000012
C        3.977198    1.159834    0.000036
C        2.573059    1.363350   -0.000000
H        4.815108   -2.151889    0.000012
H        2.614353   -2.793953   -0.000029
H        5.744524    0.018722    0.000067
H        4.576261    2.066731    0.000052
C       -0.166729    2.399843   -1.455504
H       -0.077230    1.816607   -2.376452
H       -1.113671    2.948846   -1.489269
H        0.650252    3.126743   -1.406810
H        2.306573    2.418218   -0.000021
C       -0.166840    2.400350    1.454919
H       -1.113826    2.949294    1.488454
H       -0.077335    1.817444    2.376075
H        0.650076    3.127306    1.406006
S        0.158305   -1.969528    0.000023
P       -0.205362    1.261399   -0.000093
Pd      -1.748306   -0.613848    0.000151
H       -2.527254   -1.983287    0.000358
C       -3.748030    0.295930    0.685707
C       -3.749051    0.293708   -0.685859
H       -3.477140    1.185098    1.248215
H       -4.203173   -0.512552    1.249422
H       -3.478818    1.180884   -1.251825
H       -4.205140   -0.516619   -1.246126

28
Pd-M-c_121, G=-1256.226141 a.u.
C        4.115783    0.604828   -0.000018
C        2.867998    1.220315   -0.000070
C        1.686380    0.461231   -0.000036
C        1.748598   -0.948803    0.000059
C        3.020116   -1.558022    0.000113
C        4.181418   -0.793706    0.000075
H        5.023157    1.201730   -0.000050
H        2.811761    2.307165   -0.000136
H        3.082613   -2.642455    0.000180
H        5.147921   -1.291547    0.000111
P        0.034815    1.237196   -0.000063
C        0.052577    2.399049   -1.442858
H       -0.878354    2.976110   -1.465577
H        0.896528    3.095563   -1.395902
H        0.123451    1.818382   -2.367052
C        0.052377    2.398652    1.443050
H       -0.878606    2.975627    1.465863
H        0.123225    1.817726    2.367083
H        0.896280    3.095243    1.396358
S        0.328177   -2.028357    0.000173
Pd      -1.532671   -0.621088   -0.000251
H       -2.328133   -1.994194   -0.000226
C       -3.452804    0.388309    0.687865
C       -3.453521    0.388102   -0.686991
H       -3.141774    1.263385    1.251136
H       -3.958773   -0.389688    1.249940
H       -3.143026    1.263063   -1.250731
H       -3.959991   -0.390034   -1.248419

32
Pd-M-c_122, G=-1295.882383 a.u.
C        4.070863    0.890417    0.053518
C        2.801060    1.459227    0.130779
C        1.644428    0.671548    0.007145
C        1.800214   -0.710087   -0.200445
C        3.073679   -1.281621   -0.305245
C        4.207005   -0.481855   -0.166141
H        4.951145    1.517510    0.154767
H        2.712190    2.530394    0.289698
H        3.182684   -2.343883   -0.503278
H        5.193034   -0.929598   -0.241928
P       -0.032576    1.426321    0.080125
C       -0.035767    2.694119   -1.261412
H       -0.979240    3.248957   -1.232245
H        0.790748    3.402840   -1.147784
H        0.048181    2.201760   -2.234262
C       -0.045040    2.426547    1.631281
H       -0.990697    2.974104    1.700142
H        0.038272    1.766778    2.499418
H        0.776043    3.150016    1.653198
S        0.382180   -1.819787   -0.435625
C        0.484518   -2.883783    1.064608
H        0.407760   -2.286490    1.973446
H       -0.347971   -3.587036    0.999495
H        1.430419   -3.428093    1.039036
Pd      -1.555447   -0.487615   -0.111608
H       -2.358788   -1.840883   -0.237886
C       -3.487430    0.423228    0.712096
C       -3.583347    0.439637   -0.656914
H       -3.173035    1.303436    1.265302
H       -3.917912   -0.386613    1.293928
H       -3.327217    1.327652   -1.228647
H       -4.092393   -0.353051   -1.195945

22
Pd-M-c_123, G=-1333.714175 a.u.
C       -4.041607   -1.102737   -0.000064
C       -4.627698    0.182929   -0.000035
C       -3.967355    1.391761    0.000002
C       -2.711544   -1.465462   -0.000055
C       -2.574214    1.622881    0.000021
C       -1.496095   -0.700950   -0.000012
C       -1.513812    0.734888    0.000014
H       -4.740721   -1.935163   -0.000096
H       -5.713913    0.215642   -0.000046
H       -4.579312    2.289377    0.000018
H       -2.534416   -2.537949   -0.000079
H       -2.293666    2.672501    0.000045
S       -0.088997   -1.694348    0.000005
Cl       0.048051    1.583039    0.000027
Pd       1.813911   -0.315235    0.000068
H        2.631871   -1.600848    0.000150
C        3.726670    0.713210   -0.687588
C        3.726780    0.713345    0.687231
H        3.372213    1.572371   -1.252423
H        4.262878   -0.044647   -1.251353
H        3.372410    1.572634    1.251925
H        4.263073   -0.044386    1.251086

26
Pd-M-c_124, G=-1311.601163 a.u.
C       -4.056036   -1.164082    0.078189
C       -4.601295    0.084310   -0.309211
C       -3.909965    1.247554   -0.554133
C       -2.741138   -1.530698    0.253620
C       -2.512684    1.466123   -0.469673
C       -1.511003   -0.799817    0.112629
C       -1.463795    0.614112   -0.162314
H       -4.780348   -1.956598    0.249311
H       -5.682304    0.121536   -0.415971
H       -4.495006    2.117305   -0.840528
H       -2.591477   -2.569257    0.538539
H       -2.215728    2.487584   -0.696045
S       -0.122774   -1.797902    0.319938
S        0.150386    1.458180   -0.173468
C        0.143166    2.194084    1.517197
H        0.080553    1.414846    2.278089
H        1.085761    2.737361    1.617053
H       -0.687735    2.896805    1.604804
Pd       1.759036   -0.456036   -0.049738
H        2.578333   -1.765077    0.053543
C        3.598001    0.391056   -1.119558
C        3.765154    0.618686    0.223915
H        3.194270    1.157883   -1.775753
H        4.038623   -0.475932   -1.602476
H        3.510359    1.578154    0.666822
H        4.344808   -0.059383    0.843065

20
Pd-M-c_125, G=-1295.270751 a.u.
C        3.082423   -1.167503    0.000029
C        1.811907   -0.597513    0.000011
C        1.561668    0.781301   -0.000003
C        2.718849    1.596141    0.000003
C        3.999720    1.058303    0.000023
C        4.192919   -0.327613    0.000036
H        3.195667   -2.246938    0.000038
H        2.579935    2.672917   -0.000008
H        4.857042    1.725883    0.000027
H        5.192021   -0.752077    0.000050
S       -0.026258    1.550738   -0.000030
Cl       0.434507   -1.754480    0.000007
Pd      -1.553793   -0.346447   -0.000050
H       -2.518754   -1.602292   -0.000071
C       -3.287093    0.800518    0.694599
C       -3.287105    0.800712   -0.694348
H       -2.865604    1.632578    1.250675
H       -3.913195    0.110745    1.251638
H       -2.865638    1.632919   -1.250220
H       -3.913229    0.111090   -1.251550

24
Pd-M-c_126, G=-1273.162207 a.u.
C       -1.760322    0.404386   -0.208899
C       -1.525586   -0.954741    0.081673
C       -2.666230   -1.776284    0.225149
C       -3.951731   -1.269787    0.078164
C       -4.158740    0.080756   -0.228728
C       -3.054608    0.913021   -0.381511
H       -2.518116   -2.827832    0.452037
H       -4.802986   -1.935732    0.194575
H       -5.162468    0.474234   -0.357657
H       -3.190259    1.960424   -0.640283
S       -0.383966    1.550500   -0.426724
S        0.077097   -1.676080    0.261517
C       -0.470778    2.513362    1.140572
H       -0.390743    1.846249    1.999527
H        0.362030    3.219355    1.130051
H       -1.419935    3.053484    1.162997
Pd       1.544844    0.219369   -0.124720
H        2.441273    1.516486   -0.347700
C        3.344707   -0.838640    0.716355
C        3.370401   -0.990665   -0.651514
H        2.922129   -1.606376    1.357304
H        3.920481   -0.057450    1.203079
H        2.957408   -1.877933   -1.122336
H        3.965575   -0.335024   -1.278758

24
Pd-M-c_127, G=-1334.918567 a.u.
C        3.037734   -1.360814    0.028220
C        1.803636   -0.726152    0.108550
C        1.640284    0.633819   -0.180906
C        2.773428    1.359192   -0.577218
C        4.021862    0.742594   -0.658836
C        4.153143   -0.612420   -0.355690
H        3.127914   -2.417693    0.255228
H        2.665215    2.410007   -0.827716
H        4.886498    1.320545   -0.968421
H        5.120225   -1.100219   -0.424439
S        0.068899    1.504736   -0.098356
C        0.084207    2.129418    1.636025
H        0.937266    2.799381    1.758901
H       -0.841505    2.693065    1.775886
H        0.135439    1.306379    2.350483
Cl       0.422324   -1.751145    0.604813
Pd      -1.577805   -0.443413   -0.037246
H       -2.471692   -1.696875    0.042555
C       -3.516059    0.643767   -0.019982
C       -3.226248    0.300968   -1.330787
H       -3.276927    1.632287    0.363696
H       -4.202318    0.048073    0.575136
H       -2.737610    1.005658   -1.999115
H       -3.677266   -0.572163   -1.793246

26
Pd-M-c_128, G=-603.856343 a.u.
C       -2.821437    1.367569   -0.000204
C       -0.457915    2.197490   -0.000216
C       -3.332027    0.115798   -0.000083
C       -1.071870   -0.130355    0.000021
H       -4.355827   -0.226118   -0.000088
N       -2.249949   -0.773925    0.000045
N       -1.433976    1.205578   -0.000140
C       -2.415663   -2.228492    0.000205
H       -2.964020   -2.539181    0.893264
H       -2.964801   -2.539255   -0.892345
H       -1.430481   -2.691766   -0.000226
H       -0.812463    3.228170   -0.000451
H       -3.302954    2.333486   -0.000336
N        0.775451    1.868133   -0.000032
C        1.811739    2.901428   -0.000127
H        2.439159    2.769047    0.884825
H        2.439339    2.768701   -0.884900
H        1.379747    3.908447   -0.000369
Pd       1.114439   -0.235390    0.000319
H        2.668250   -0.035855    0.000515
C        1.600812   -2.322957    0.687478
C        1.600995   -2.322227   -0.688852
H        0.728631   -2.633935    1.255501
H        2.526740   -2.225321    1.245774
H        0.728937   -2.632494   -1.257458
H        2.527065   -2.223988   -1.246803

22
Pd-M-c_129, G=-584.437041 a.u.
C        3.082303   -0.592511    0.000292
C        1.120388   -2.154161    0.000216
C        3.143196    0.754694    0.000129
C        0.922764    0.246322   -0.000153
H        3.993286    1.420343    0.000176
N        1.821616    1.235760   -0.000132
N        1.714228   -0.902864    0.000125
C        1.499845    2.665488   -0.000368
H        1.917287    3.137358    0.892701
H        1.917373    3.137086   -0.893540
H        0.417007    2.778550   -0.000438
O       -0.097180   -2.289253    0.000050
H        1.800188   -3.013053    0.000456
H        3.857201   -1.344146    0.000514
Pd      -1.203626   -0.367614   -0.000263
H       -2.593693   -1.060595   -0.000287
C       -2.389964    1.369294    0.693065
C       -2.390736    1.369567   -0.691665
H       -1.689589    1.977581    1.258638
H       -3.230082    0.965027    1.249712
H       -1.690961    1.978081   -1.257734
H       -3.231482    0.965594   -1.247571

22
Pd-M-c_130, G=-907.410383 a.u.
C        3.137646   -0.414790    0.000172
C        1.281338   -2.055325    0.000121
C        3.149783    0.931550    0.000075
C        0.945076    0.345003   -0.000098
H        3.973970    1.628962    0.000103
N        1.809945    1.363802   -0.000087
N        1.780467   -0.782239    0.000059
C        1.449173    2.783589   -0.000295
H        1.855696    3.265770    0.892456
H        1.855177    3.265394   -0.893486
H        0.364886    2.870003    0.000003
H        2.029480   -2.846332    0.000257
H        3.938649   -1.138132    0.000304
S       -0.325233   -2.424132    0.000016
Pd      -1.178929   -0.185600   -0.000140
H       -2.609835   -0.819170   -0.000121
C       -2.291419    1.696993    0.686731
C       -2.292244    1.697016   -0.685869
H       -1.552752    2.252479    1.257813
H       -3.136996    1.308556    1.246274
H       -1.554273    2.252432   -1.257912
H       -3.138547    1.308598   -1.244321

25
Pd-M-c_131, G=-586.650826 a.u.
C       -1.665483    0.810676   -0.000008
C       -3.033162    1.074314    0.000005
C       -3.932103    0.003763    0.000025
C       -3.431112   -1.293981    0.000027
C       -2.046499   -1.487737    0.000015
N       -1.183786   -0.462335    0.000002
H       -5.002021    0.186032    0.000034
H       -3.385796    2.100707   -0.000001
H       -4.090247   -2.155225    0.000039
H       -1.616142   -2.481496    0.000017
C       -0.672113    1.893751   -0.000037
H       -1.043629    2.922550   -0.000055
N        0.581774    1.632444   -0.000038
C        1.548926    2.722688   -0.000047
H        2.186621    2.634900    0.885741
H        2.186797    2.634737   -0.885690
H        1.067448    3.707203   -0.000182
Pd       0.933330   -0.570606   -0.000013
H        0.961352   -2.111645    0.000042
C        3.059586   -0.731200   -0.688759
C        3.059558   -0.730703    0.688884
H        3.227133    0.182973   -1.252434
H        3.118381   -1.658804   -1.250124
H        3.227063    0.183772    1.252079
H        3.118342   -1.658010    1.250744

23
Pd-M-c_132, G=-548.150771 a.u.
C       -1.878638    0.430922    0.000071
C       -3.226069    0.008493    0.000115
C       -3.194928   -1.387646   -0.000005
C       -1.831454   -1.756441   -0.000117
N       -1.039476   -0.671564   -0.000066
H       -4.100558    0.647532    0.000216
H       -4.040474   -2.063467   -0.000013
H       -1.413750   -2.757553   -0.000225
C       -1.275324    1.706443    0.000105
H       -1.900014    2.604119    0.000225
N        0.029406    1.837669    0.000010
C        0.641013    3.155568    0.000069
H       -0.121013    3.947157    0.000216
H        1.276307    3.277299    0.884310
H        1.276134    3.277462   -0.884273
Pd       1.012601   -0.002923   -0.000135
H        2.426545    0.669639   -0.000134
C        1.968193   -1.885525    0.689531
C        1.968238   -1.885866   -0.688935
H        1.181027   -2.381551    1.249996
H        2.849521   -1.590958    1.250428
H        1.181211   -2.382088   -1.249421
H        2.849736   -1.591566   -1.249704

21
Pd-M-c_133, G=-567.224731 a.u.
C       -1.711761    0.715350    0.000027
C       -3.100711    0.606883    0.000077
C       -3.673417   -0.670310    0.000044
C       -2.830701   -1.775841   -0.000040
C       -1.440582   -1.577521   -0.000087
N       -0.887339   -0.365782   -0.000053
H       -4.751810   -0.791736    0.000083
H       -3.718399    1.499903    0.000138
H       -3.226908   -2.785788   -0.000070
H       -0.762026   -2.425430   -0.000162
C       -1.046644    2.028787    0.000048
H       -1.673679    2.931043    0.000111
O        0.180242    2.156987   -0.000011
Pd       1.295637    0.296609   -0.000047
H        2.663748    0.977538   -0.000073
C        2.449820   -1.455493    0.692524
C        2.449849   -1.455600   -0.692260
H        1.732916   -2.046775    1.257314
H        3.299126   -1.074257    1.251997
H        1.732927   -2.047042   -1.256862
H        3.299102   -1.074450   -1.251874

23
Pd-M-c_134, G=-568.376199 a.u.
C        1.019702    1.786135    0.000040
H        1.437499    2.796253    0.000011
N       -0.253982    1.583583    0.000080
C       -1.156719    2.730002    0.000058
H       -1.798348    2.688969   -0.886622
H       -1.798146    2.689177    0.886891
H       -0.615018    3.682594   -0.000109
C        1.959869    0.701692    0.000029
C        3.324377    0.603543   -0.000051
O        1.420419   -0.580745    0.000086
C        3.647914   -0.788889   -0.000047
H        4.020947    1.430928   -0.000111
C        2.471575   -1.470029    0.000033
H        4.636330   -1.225817   -0.000097
H        2.201751   -2.514517    0.000068
Pd      -0.813756   -0.575278   -0.000026
H       -1.032541   -2.100876   -0.000187
C       -2.892554   -0.551581    0.694936
C       -2.892493   -0.551051   -0.694971
H       -2.981712    0.375506    1.255413
H       -3.065998   -1.467429    1.252197
H       -2.981650    0.376463   -1.254745
H       -3.065859   -1.466490   -1.252934

25
Pd-M-c_135, G=-873.242257 a.u.
C        1.775877    0.780626   -0.000136
C        3.164124    0.968229   -0.000332
C        4.019174   -0.132435   -0.000244
C        3.465545   -1.408612    0.000036
C        2.076513   -1.537571    0.000199
N        1.243667   -0.481218    0.000112
H        5.095434    0.008874   -0.000391
H        3.560982    1.977793   -0.000548
H        4.083727   -2.299458    0.000122
H        1.613543   -2.515105    0.000392
C        0.881354    1.931476   -0.000203
H        1.352608    2.911624   -0.000498
C       -1.605334    3.378275   -0.000062
H       -2.241111    3.471761   -0.886579
H       -2.241140    3.472100    0.886397
H       -0.864459    4.182237   -0.000206
P       -0.782165    1.728435    0.000264
Pd      -0.895074   -0.761527    0.000247
H       -0.684490   -2.296786    0.000194
C       -2.982250   -1.263519    0.688096
C       -2.981602   -1.263942   -0.689387
H       -3.294607   -0.388616    1.251501
H       -2.884225   -2.188739    1.248115
H       -3.293422   -0.389264   -1.253439
H       -2.883023   -2.189372   -1.248957

21
Pd-M-c_136, G=-890.202344 a.u.
C       -1.760431    0.637009   -0.000006
C       -3.152306    0.479992   -0.000014
C       -3.695431   -0.808028    0.000003
C       -2.827319   -1.892550    0.000023
C       -1.442359   -1.655556    0.000022
N       -0.914283   -0.433989    0.000009
H       -4.770937   -0.952752    0.000000
H       -3.794809    1.354576   -0.000031
H       -3.195850   -2.912844    0.000039
H       -0.745318   -2.487987    0.000030
C       -1.179159    1.965961   -0.000013
H       -1.875197    2.804838   -0.000043
S        0.430051    2.321109    0.000011
Pd       1.280943    0.103533   -0.000001
H        2.706938    0.677284   -0.000013
C        2.276940   -1.834586    0.686438
C        2.276807   -1.834629   -0.686469
H        1.498554   -2.336998    1.255764
H        3.146949   -1.508481    1.248841
H        1.498316   -2.337080   -1.255617
H        3.146712   -1.508561   -1.249055

19
Pd-M-c_137, G=-528.744135 a.u.
C       -1.883606    0.468917    0.000001
C       -3.190862   -0.083908   -0.000003
C       -3.026889   -1.462681    0.000001
C       -1.626492   -1.700605    0.000008
N       -0.940321   -0.555515    0.000010
H       -4.120997    0.470498   -0.000010
H       -3.801763   -2.218382   -0.000001
H       -1.120433   -2.660314    0.000013
C       -1.410494    1.786072   -0.000009
H       -2.121395    2.622247   -0.000020
O       -0.172700    2.088431   -0.000011
Pd       1.034379    0.343891    0.000008
H        2.348691    1.174545   -0.000002
C        2.234808   -1.353735    0.692183
C        2.234768   -1.353731   -0.692222
H        1.533797   -1.966803    1.251574
H        3.071734   -0.947410    1.251391
H        1.533728   -1.966797   -1.251579
H        3.071664   -0.947404   -1.251472

19
Pd-M-c_138, G=-851.732801 a.u.
C        1.964052    0.255475   -0.000071
C        3.219949   -0.436497   -0.000077
C        2.925380   -1.783032    0.000057
C        1.497863   -1.877451    0.000139
N        0.925347   -0.680139    0.000070
H        4.197375    0.028919   -0.000175
H        3.617831   -2.614627    0.000093
H        0.903462   -2.785341    0.000240
C        1.684008    1.606657   -0.000169
H        2.511916    2.314308   -0.000300
S        0.111825    2.274060   -0.000099
Pd      -1.063935    0.209602    0.000169
H       -2.391979    1.023142    0.000230
C       -2.230710   -1.591934   -0.687960
C       -2.230994   -1.592192    0.687220
H       -1.503097   -2.169147   -1.251463
H       -3.067220   -1.189442   -1.250407
H       -1.503553   -2.169701    1.250642
H       -3.067641   -1.189938    1.249632

19
Pd-M-c_139, G=-548.965085 a.u.
C       -2.036687    0.490914   -0.000078
C       -3.342194    0.049935   -0.000137
C       -3.299183   -1.368393    0.000009
C       -1.976136   -1.714763    0.000147
O       -1.185840   -0.606453    0.000097
H       -4.223985    0.677096   -0.000267
H       -4.138042   -2.049746    0.000015
H       -1.461914   -2.664468    0.000286
C       -1.430368    1.780340   -0.000145
H       -2.097563    2.651060   -0.000286
O       -0.197875    1.975970   -0.000043
Pd       1.130393    0.304817    0.000121
H        2.331990    1.213489    0.000102
C        2.553102   -1.241385    0.691850
C        2.552867   -1.241244   -0.692414
H        1.935720   -1.937482    1.255886
H        3.331054   -0.731590    1.253513
H        1.935304   -1.937179   -1.256452
H        3.330659   -0.731311   -1.254173

19
Pd-M-c_140, G=-871.933123 a.u.
C        2.209704   -1.623073    0.000006
C        3.490216   -1.145856    0.000017
C        3.396184    0.268418    0.000025
C        2.052980    0.598903    0.000019
O        1.316597   -0.587936    0.000009
H        1.781487   -2.614093   -0.000002
H        4.391381   -1.742557    0.000019
H        4.214740    0.975961    0.000034
C        1.357341    1.822884    0.000023
H        1.985262    2.713903    0.000044
S       -0.292204    2.031843    0.000013
Pd      -0.938928   -0.430027   -0.000050
H       -1.220141   -1.952994   -0.000121
C       -3.021692   -0.311201    0.695351
C       -3.021746   -0.310969   -0.695170
H       -3.065584    0.619608    1.255247
H       -3.233047   -1.219833    1.251565
H       -3.065708    0.620024   -1.254753
H       -3.233133   -1.219425   -1.251662

30
Pd-M-c_141, G=-718.954565 a.u.
C        2.385933    1.195106    0.000023
C        1.414567   -1.097233    0.000031
C        2.719346   -1.592535    0.000040
C        3.827938   -0.710177    0.000047
C        3.700422    0.661906    0.000038
C        1.798865    2.444777    0.000002
C        0.088237    0.935046    0.000008
H        2.880859   -2.662262    0.000033
H        4.824033   -1.145982    0.000053
H        4.557166    1.325181    0.000034
H        2.238363    3.429502   -0.000007
N        0.423491    2.247535   -0.000001
N        1.302345    0.301607    0.000031
C       -0.533573    3.343072   -0.000095
H       -0.398039    3.964831    0.890726
H       -0.398698    3.964155   -0.891492
H       -1.541246    2.930254    0.000445
N        0.240600   -1.746032    0.000029
C        0.298896   -3.200582    0.000004
H       -0.713294   -3.599454    0.000000
H        0.823640   -3.584929   -0.888962
H        0.823638   -3.584947    0.888963
Pd      -1.448476   -0.563880   -0.000104
H       -2.385422   -1.843972   -0.000231
C       -3.225355    0.561271    0.691890
C       -3.225537    0.561471   -0.691378
H       -2.846608    1.406375    1.258761
H       -3.825378   -0.150986    1.248327
H       -2.846934    1.406801   -1.258006
H       -3.825672   -0.150591   -1.247945

34
Pd-M-c_142, G=-758.620919 a.u.
C        2.353531    1.369252    0.000026
C        1.516038   -0.932038    0.000002
C        2.797488   -1.385046    0.000016
C        3.901507   -0.466025    0.000040
C        3.691104    0.882839    0.000045
C        1.738527    2.598621    0.000031
C        0.065014    1.049578    0.000007
H        2.992813   -2.451190    0.000007
H        4.910429   -0.863706    0.000052
H        4.512714    1.590344    0.000061
H        2.157772    3.592527    0.000045
N        0.375447    2.368546    0.000021
N        1.293313    0.436787    0.000009
C       -0.606511    3.453172   -0.000097
H       -0.476494    4.071520    0.891866
H       -0.477212    4.070714   -0.892726
H       -1.606161    3.023318    0.000512
N        0.311457   -1.753030   -0.000029
C        0.266074   -2.613371   -1.228576
H        1.117467   -3.303493   -1.247631
H       -0.663811   -3.181686   -1.218503
H        0.293341   -1.977814   -2.115267
C        0.266047   -2.613417    1.228485
H       -0.663837   -3.181731    1.218371
H        1.117440   -3.303540    1.247532
H        0.293296   -1.977893    2.115201
Pd      -1.471688   -0.443686   -0.000017
H       -2.424423   -1.704723   -0.000062
C       -3.298578    0.646935    0.689669
C       -3.298521    0.647160   -0.689493
H       -2.923596    1.492686    1.258341
H       -3.875263   -0.085649    1.245393
H       -2.923509    1.493085   -1.257879
H       -3.875169   -0.085263   -1.245468

26
Pd-M-c_143, G=-699.558643 a.u.
C        2.443172    0.907481    0.000026
C        1.356657   -1.337310    0.000005
C        2.624022   -1.900261    0.000040
C        3.780214   -1.077003    0.000071
C        3.725205    0.299532    0.000064
C        1.917909    2.185158   -0.000001
C        0.132948    0.761611   -0.000031
H        2.702888   -2.980414    0.000037
H        4.752221   -1.563795    0.000099
H        4.617908    0.913846    0.000084
H        2.403890    3.147895   -0.000000
N        0.534342    2.054594   -0.000034
N        1.316096    0.067809    0.000006
C       -0.370966    3.193885   -0.000089
H       -0.207568    3.808104    0.891119
H       -0.207550    3.808032   -0.891344
H       -1.396648    2.826574   -0.000085
O        0.220448   -1.949506   -0.000038
Pd      -1.453792   -0.703511   -0.000080
H       -2.404137   -1.963919   -0.000150
C       -3.206178    0.413734    0.693568
C       -3.206368    0.413837   -0.693092
H       -2.821942    1.258169    1.257886
H       -3.819209   -0.288222    1.249254
H       -2.822277    1.258448   -1.257246
H       -3.819492   -0.287982   -1.248850

34
Pd-M-c_144, G=-1045.274165 a.u.
C        2.273738    1.694598    0.001199
C        1.705363   -0.691167    0.006806
C        3.035310   -0.988523    0.020672
C        4.029037    0.048319    0.026587
C        3.658485    1.362842    0.015731
C        1.531230    2.850747   -0.019734
C        0.034022    1.126424   -0.018874
H        3.351885   -2.026475    0.026728
H        5.078144   -0.226399    0.038618
H        4.391557    2.162171    0.018295
H        1.840591    3.884090   -0.028880
N        0.202847    2.474303   -0.034875
N        1.325357    0.651477   -0.000057
C       -0.889350    3.447571   -0.026856
H       -1.122583    3.749422    0.998339
H       -0.590737    4.326022   -0.602026
H       -1.767609    3.002696   -0.491286
C        0.506040   -2.913284   -1.482418
H        1.464595   -3.440184   -1.437707
H       -0.306721   -3.644798   -1.515923
H        0.465920   -2.306438   -2.390626
C        0.501112   -2.946439    1.441154
H       -0.309738   -3.680700    1.452973
H        1.461206   -3.469934    1.389888
H        0.454058   -2.361123    2.363048
P        0.270982   -1.841172   -0.008435
Pd      -1.503434   -0.396682    0.004235
H       -2.392802   -1.712414    0.029506
C       -3.419208    0.806972    0.707340
C       -3.537678    0.648946   -0.640444
H       -3.011939    1.713608    1.143501
H       -3.869798    0.097977    1.395713
H       -3.218230    1.418699   -1.337979
H       -4.090618   -0.183788   -1.062946

26
Pd-M-c_145, G=-1022.550558 a.u.
C        2.425812    1.130430   -0.000043
C        1.587692   -1.191150    0.000018
C        2.896093   -1.618080   -0.000016
C        3.977443   -0.692009   -0.000069
C        3.766053    0.663462   -0.000085
C        1.800409    2.356557   -0.000042
C        0.136446    0.787333    0.000024
H        3.090765   -2.684216   -0.000001
H        4.992725   -1.078338   -0.000097
H        4.581998    1.377341   -0.000124
H        2.208399    3.354976   -0.000063
N        0.437516    2.111652   -0.000002
N        1.375493    0.188491    0.000002
C       -0.546204    3.184888    0.000154
H       -0.423927    3.807463    0.892027
H       -0.422765    3.808725   -0.890670
H       -1.543129    2.750822   -0.000803
S        0.182649   -2.229835    0.000088
Pd      -1.504699   -0.605148    0.000026
H       -2.505148   -1.835397    0.000046
C       -3.265592    0.621315    0.688709
C       -3.265639    0.621040   -0.689022
H       -2.848285    1.444909    1.260111
H       -3.877283   -0.079861    1.246420
H       -2.848358    1.444395   -1.260787
H       -3.877377   -0.080352   -1.246408

30
Pd-M-c_146, G=-1062.197214 a.u.
C       -2.376312    1.373934    0.056134
C       -1.653205   -0.942178   -0.207027
C       -2.954542   -1.333401   -0.285159
C       -4.014824   -0.374306   -0.162552
C       -3.734238    0.952228    0.002395
C       -1.716811    2.571651    0.193255
C       -0.099917    0.969091    0.025548
H       -3.187912   -2.379996   -0.447668
H       -5.042033   -0.717872   -0.214276
H       -4.519398    1.695499    0.086895
H       -2.100203    3.574213    0.301454
N       -0.365895    2.292659    0.172582
N       -1.352113    0.405179   -0.042131
C        0.650926    3.342512    0.248274
H        0.765544    3.827761   -0.725200
H        0.348648    4.084974    0.989703
H        1.597581    2.901595    0.553274
S       -0.249933   -2.042732   -0.387193
C       -0.299314   -2.983978    1.199703
H       -1.209425   -3.585926    1.217380
H        0.576472   -3.636002    1.186638
H       -0.256921   -2.309000    2.054354
Pd       1.519561   -0.457200   -0.130645
H        2.523629   -1.669035   -0.249894
C        3.323871    0.814595   -0.673587
C        3.358660    0.607829    0.684901
H        2.900114    1.717836   -1.101652
H        3.894740    0.183858   -1.348178
H        2.964109    1.338865    1.384681
H        3.964457   -0.184584    1.112771

25
Pd-M-c_147, G=-1067.070415 a.u.
C        3.937550   -1.131254   -0.000160
C        2.650751   -1.674531   -0.000115
C        1.434725   -0.994122   -0.000034
C        4.352043    0.205515   -0.000132
C        1.173886    0.375706    0.000028
C        3.567807    1.356682   -0.000050
C        2.173614    1.459497    0.000022
H        4.736761   -1.868120   -0.000225
H        2.590594   -2.758629   -0.000147
H        5.426826    0.363903   -0.000178
H        4.105099    2.302679   -0.000038
C        0.085385    2.272127    0.000161
H       -0.782421    2.920297    0.000232
C        1.417934    2.651439    0.000108
H        1.808225    3.659864    0.000131
N       -0.071756    0.916187    0.000113
Cl       0.005977   -2.068838   -0.000016
Pd      -1.828478   -0.379685    0.000214
H       -2.968436   -1.418925    0.000325
C       -3.424707    0.972849    0.693354
C       -3.424539    0.972283   -0.694508
H       -2.898612    1.739712    1.256109
H       -4.138057    0.373457    1.251111
H       -2.898273    1.738652   -1.257777
H       -4.137743    0.372417   -1.251940

25
Pd-M-c_148, G=-1067.106329 a.u.
C        2.649156   -1.872487   -0.000008
C        1.445996   -1.208075    0.000000
C        1.351307    0.207230   -0.000000
C        2.585032    0.937093   -0.000002
C        3.822678    0.242537   -0.000011
C        3.854425   -1.132421   -0.000017
H        2.674454   -2.957159   -0.000004
C        2.513074    2.352491    0.000004
H        4.743856    0.817275   -0.000015
H        4.799672   -1.664731   -0.000026
C        1.287312    2.977127    0.000009
C        0.126215    2.181655    0.000000
H        3.433799    2.929038    0.000003
H        1.196969    4.057543    0.000016
H       -0.850274    2.656718    0.000000
N        0.139185    0.853672   -0.000005
Cl      -0.038374   -2.190089    0.000047
Pd      -1.711944   -0.392702   -0.000028
H       -2.893731   -1.376716    0.000065
C       -3.257659    1.025287    0.693334
C       -3.257798    1.025239   -0.693256
H       -2.707073    1.772230    1.259965
H       -3.990469    0.449954    1.251427
H       -2.707354    1.772055   -1.260184
H       -3.990793    0.449837   -1.251034

25
Pd-M-c_149, G=-706.705051 a.u.
C        3.810056   -1.359349    0.000136
C        2.498744   -1.836722    0.000099
C        1.339282   -1.076799    0.000008
C        4.288731   -0.040646    0.000117
C        1.146790    0.298615   -0.000067
C        3.571174    1.153705    0.000065
C        2.182268    1.334227   -0.000006
H        4.574506   -2.131886    0.000197
H        2.349404   -2.912530    0.000146
H        5.370385    0.060453    0.000161
H        4.162612    2.066817    0.000083
C        0.120197    2.221147   -0.000134
H       -0.723419    2.900640   -0.000191
C        1.467884    2.552514   -0.000044
H        1.891470    3.547392   -0.000020
N       -0.085148    0.871547   -0.000168
F        0.172799   -1.813628    0.000004
Pd      -1.792573   -0.498403   -0.000169
H       -2.868581   -1.599645   -0.000326
C       -3.461040    0.712245    0.698220
C       -3.461193    0.712675   -0.697263
H       -2.994094    1.518313    1.258481
H       -4.142849    0.074643    1.253212
H       -2.994464    1.519134   -1.257145
H       -4.143115    0.075369   -1.252460

25
Pd-M-c_150, G=-706.738225 a.u.
C        2.459110   -2.061534   -0.000007
C        1.320125   -1.307320    0.000017
C        1.311268    0.103748    0.000003
C        2.580857    0.760575   -0.000011
C        3.769658   -0.016574   -0.000044
C        3.708686   -1.392712   -0.000046
H        2.394985   -3.144360    0.000012
C        2.572109    2.178352    0.000024
H        4.728573    0.492420   -0.000062
H        4.619150   -1.982424   -0.000070
C        1.373380    2.856985    0.000079
C        0.171172    2.121277    0.000075
H        3.515897    2.716298    0.000014
H        1.335498    3.940586    0.000119
H       -0.783084    2.640854    0.000102
N        0.125860    0.794994    0.000022
F        0.091281   -1.947084    0.000079
Pd      -1.681308   -0.512807   -0.000013
H       -2.811808   -1.552195   -0.000123
C       -3.284425    0.788866    0.696832
C       -3.284022    0.789250   -0.696930
H       -2.779221    1.569775    1.260198
H       -3.996041    0.185156    1.252520
H       -2.778524    1.570494   -1.259570
H       -3.995321    0.185838   -1.253352

27
Pd-M-c_151, G=-662.800658 a.u.
C        2.289872    2.022785    0.000016
C        1.111961    1.144443    0.000003
C        3.538037    1.483494    0.000025
C        1.412179   -0.282753    0.000001
C        2.744347   -0.829993    0.000011
C        3.792198    0.044979    0.000023
C        2.550974   -2.271742    0.000002
H        3.320694   -3.030763    0.000006
C        1.202537   -2.472116   -0.000013
H        4.400334    2.142995    0.000035
H        4.823862   -0.296869    0.000030
H        0.643484   -3.396398   -0.000024
N        0.508260   -1.238787   -0.000014
H        2.167824    3.098681    0.000017
C       -0.627032    2.828501   -0.000035
H       -1.260898    2.974067   -0.882806
H       -1.261231    2.973984    0.882507
H        0.159397    3.586613    0.000148
N       -0.150145    1.458944   -0.000012
Pd      -1.434244   -0.477395   -0.000021
H       -2.066389   -1.874056   -0.000031
C       -3.445915    0.254890    0.688053
C       -3.445945    0.254965   -0.687921
H       -3.224781    1.157310    1.252394
H       -3.874133   -0.569379    1.250764
H       -3.224847    1.157442   -1.252183
H       -3.874192   -0.569251   -1.250689

29
Pd-M-c_152, G=-701.733844 a.u.
C       -3.683529    1.219800    0.000069
C       -2.384207    1.678943    0.000032
C       -1.142099    0.954955   -0.000015
C       -4.230072   -0.089179    0.000073
C       -1.107818   -0.484902   -0.000035
C       -3.547570   -1.284418    0.000035
C       -2.149631   -1.474386   -0.000013
H       -4.431772    2.011737    0.000100
H       -5.316001   -0.143599    0.000108
H       -4.147561   -2.193518    0.000042
C       -0.120149   -2.448322   -0.000102
H        0.712164   -3.142357   -0.000146
C       -1.473255   -2.729446   -0.000056
H       -1.939797   -3.706103   -0.000057
N        0.100737   -1.098820   -0.000088
N        0.044325    1.578390   -0.000033
C        0.107726    3.035825   -0.000001
H       -0.374295    3.467344   -0.889924
H       -0.374270    3.467304    0.889956
H        1.151570    3.341488   -0.000007
H       -2.289057    2.758648    0.000038
Pd       1.692231    0.326592   -0.000058
H        2.716604    1.509541    0.000001
C        3.340771   -0.982564    0.690466
C        3.341091   -0.982512   -0.690040
H        2.843829   -1.769151    1.251210
H        4.018943   -0.347743    1.251583
H        2.844445   -1.768967   -1.251231
H        4.019609   -0.347606   -1.250639

29
Pd-M-c_153, G=-701.755214 a.u.
C       -2.326412   -1.937389    0.000150
C       -1.136568   -1.183346    0.000033
C       -1.291486    0.255464   -0.000002
C       -2.583476    0.868929    0.000079
C       -3.742511    0.055498    0.000219
C       -3.588972   -1.318397    0.000251
H       -2.276140   -3.019515    0.000163
C       -2.620364    2.285863   -0.000005
H       -4.725060    0.517602    0.000277
H       -4.472242   -1.953152    0.000345
C       -1.451229    3.016405   -0.000166
C       -0.223156    2.328268   -0.000234
H       -3.585535    2.786943    0.000049
H       -1.460557    4.101704   -0.000240
H        0.718623    2.871000   -0.000343
N       -0.150417    1.003731   -0.000145
N        0.122771   -1.693674   -0.000007
C        0.266123   -3.139334    0.000003
H       -0.199929   -3.596771   -0.888295
H        1.323068   -3.399884    0.000076
H       -0.200038   -3.596732    0.888264
Pd       1.606232   -0.310273   -0.000315
H        2.716390   -1.398426   -0.000430
C        3.143344    1.128479   -0.690443
C        3.142970    1.127594    0.692118
H        2.601318    1.883318   -1.254064
H        3.868854    0.548750   -1.251861
H        2.600512    1.881860    1.256092
H        3.868008    0.547251    1.253512

33
Pd-M-c_154, G=-741.387990 a.u.
C        3.766728   -1.099140    0.000072
C        2.445342   -1.550175    0.000046
C        1.249432   -0.821863    0.000005
C        4.282783    0.202608    0.000061
C        1.138230    0.571192   -0.000020
C        3.584513    1.406022    0.000020
C        2.199348    1.594946   -0.000017
H        4.512975   -1.890028    0.000104
H        2.342124   -2.630627    0.000058
H        5.366569    0.279376    0.000086
H        4.184514    2.313633    0.000016
N       -0.071297    1.192142   -0.000057
C        0.160866    2.531843   -0.000081
H       -0.666976    3.230637   -0.000115
N       -0.025073   -1.580767   -0.000026
C       -0.132921   -2.432003   -1.229383
H       -0.058141   -1.797953   -2.114652
H        0.656033   -3.192452   -1.258630
H       -1.104622   -2.926157   -1.221073
C       -0.132952   -2.432079    1.229275
H       -0.058195   -1.798083    2.114585
H       -1.104654   -2.926228    1.220909
H        0.655997   -3.192532    1.258496
C        1.517832    2.828975   -0.000057
H        1.967382    3.812466   -0.000069
Pd      -1.719819   -0.180847   -0.000013
H       -2.780308   -1.317303    0.000036
C       -3.390222    1.124005    0.689964
C       -3.390415    1.123915   -0.689729
H       -2.894806    1.910373    1.253307
H       -4.063763    0.482340    1.249610
H       -2.895152    1.910201   -1.253322
H       -4.064122    0.482182   -1.249095

33
Pd-M-c_155, G=-741.427591 a.u.
C        2.397696   -1.807366    0.000131
C        1.236623   -1.059491    0.000030
C        1.320184    0.360151   -0.000022
C        2.605559    0.987139    0.000032
C        3.773823    0.183899    0.000140
C        3.668444   -1.187770    0.000189
H        2.349583   -2.891535    0.000165
C        2.650205    2.404687   -0.000025
H        4.746404    0.666992    0.000181
H        4.559059   -1.807622    0.000270
C        1.479928    3.128354   -0.000128
C        0.254711    2.431492   -0.000172
H        3.614742    2.904711    0.000014
H        1.480125    4.212638   -0.000176
H       -0.683268    2.979846   -0.000253
N        0.168748    1.109268   -0.000122
N       -0.090083   -1.705180   -0.000044
C       -0.263957   -2.549387   -1.226484
H        0.475553   -3.358171   -1.249073
H       -1.266174   -2.978766   -1.218010
H       -0.143105   -1.926155   -2.114138
C       -0.264131   -2.549378    1.226377
H       -1.266346   -2.978755    1.217764
H        0.475373   -3.358163    1.249076
H       -0.143404   -1.926139    2.114044
Pd      -1.609772   -0.156013   -0.000116
H       -2.760640   -1.194961   -0.000082
C       -3.172501    1.290027    0.689351
C       -3.172857    1.290126   -0.688579
H       -2.618382    2.033893    1.256313
H       -3.891713    0.700446    1.249602
H       -2.619016    2.034144   -1.255613
H       -3.892312    0.700666   -1.248646

23
Pd-M-c_156, G=-643.385860 a.u.
C        2.254511   -2.148454    0.000006
C        1.068531   -1.267875   -0.000005
C        3.495263   -1.598442    0.000012
C        1.361317    0.162883    0.000003
C        2.680605    0.721120    0.000006
C        3.735242   -0.145486    0.000012
C        2.463326    2.164773    0.000001
H        3.220059    2.937333    0.000000
C        1.108654    2.345551   -0.000005
H        4.368683   -2.243358    0.000017
H        4.765022    0.202482    0.000017
H        0.537343    3.262286   -0.000011
N        0.437666    1.103310   -0.000002
H        2.094025   -3.221249    0.000004
O       -0.108014   -1.665800   -0.000024
Pd      -1.496288    0.263659   -0.000011
H       -2.212529    1.602995    0.000007
C       -3.423350   -0.641575   -0.688895
C       -3.423339   -0.641511    0.688958
H       -3.085988   -1.511209   -1.248641
H       -3.947763    0.125373   -1.251835
H       -3.085974   -1.511108    1.248758
H       -3.947731    0.125484    1.251856

25
Pd-M-c_157, G=-682.337811 a.u.
C        3.628304   -1.458838    0.000021
C        2.315134   -1.875612    0.000008
C        1.111678   -1.100230   -0.000003
C        4.200831   -0.160101    0.000024
C        1.101553    0.326869   -0.000002
C        3.556239    1.058226    0.000014
C        2.165244    1.296705    0.000002
H        4.357450   -2.267782    0.000029
H        2.130933   -2.946850    0.000006
H        5.287878   -0.131932    0.000034
H        4.187961    1.945408    0.000017
C        0.149656    2.299573   -0.000019
H       -0.665906    3.013650   -0.000028
C        1.512457    2.558871   -0.000009
H        1.991761    3.529345   -0.000010
O       -0.012664   -1.742760   -0.000015
N       -0.103118    0.960657   -0.000013
Pd      -1.690272   -0.508329   -0.000024
H       -2.661783   -1.722370   -0.000042
C       -3.380935    0.699962    0.692538
C       -3.380920    0.700075   -0.692403
H       -2.926801    1.512903    1.252229
H       -4.037282    0.040963    1.252008
H       -2.926786    1.513113   -1.251954
H       -4.037259    0.041168   -1.251988

25
Pd-M-c_158, G=-682.358884 a.u.
C        2.269958   -2.112751   -0.000002
C        1.103356   -1.339227   -0.000001
C        1.268922    0.091633    0.000004
C        2.567631    0.692143    0.000006
C        3.712091   -0.139910    0.000004
C        3.543344   -1.513657    0.000000
H        2.166040   -3.193189   -0.000005
C        2.615920    2.109337    0.000009
H        4.701702    0.307416    0.000006
H        4.419364   -2.157900   -0.000001
C        1.451099    2.846338    0.000010
C        0.214350    2.168054    0.000007
H        3.583749    2.605341    0.000011
H        1.467816    3.931471    0.000013
H       -0.721797    2.721538    0.000009
N        0.127380    0.846723    0.000004
O       -0.094931   -1.882619   -0.000002
Pd      -1.607981   -0.517722   -0.000008
H       -2.666226   -1.648549   -0.000027
C       -3.200294    0.826679    0.692367
C       -3.200176    0.826825   -0.692352
H       -2.694301    1.607099    1.254850
H       -3.902348    0.217768    1.253002
H       -2.694112    1.607330   -1.254652
H       -3.902170    0.218008   -1.253166

29
Pd-M-c_159, G=-721.971257 a.u.
C       -3.784925    1.148030    0.000004
C       -2.478123    1.639123    0.000014
C       -1.275730    0.924955    0.000013
C       -4.274621   -0.164083   -0.000003
C       -1.126757   -0.473592    0.000002
C       -3.550270   -1.350573    0.000001
C       -2.160064   -1.508492    0.000005
H       -4.548628    1.921972    0.000003
H       -5.356435   -0.262101   -0.000009
H       -4.129109   -2.271759   -0.000001
O       -0.068325    1.598342    0.000024
N        0.096932   -1.060958   -0.000000
C       -0.105293   -2.411523    0.000004
H        0.738539   -3.090490   -0.000002
C       -1.451229   -2.733539    0.000009
H       -1.884187   -3.724366    0.000011
C       -0.023691    3.051373    0.000057
H       -0.503386    3.438018    0.902233
H        1.033696    3.303085    0.000082
H       -0.503355    3.438059   -0.902119
H       -2.402318    2.719338    0.000022
Pd       1.759081    0.309981   -0.000058
H        2.833615    1.426391   -0.000143
C        3.415273   -0.932282    0.695579
C        3.415309   -0.932377   -0.695362
H        2.937592   -1.731489    1.256302
H        4.098633   -0.298046    1.252017
H        2.937707   -1.731688   -1.256006
H        4.098689   -0.298189   -1.251831

29
Pd-M-c_160, G=-721.955360 a.u.
C        3.871541   -0.559698   -0.000003
C        2.541958   -1.082043    0.000006
C        1.339509   -0.387231    0.000005
C        4.219971    0.758982   -0.000014
C        0.950068    1.003339    0.000002
C        3.353821    1.899617   -0.000020
C        1.989471    2.015454   -0.000013
H        4.669765   -1.296943   -0.000001
H        5.282519    0.984910   -0.000021
H        3.881105    2.851050   -0.000034
O        0.307912   -1.307401    0.000018
N       -0.340073    1.284176    0.000011
H        1.621837    3.034621   -0.000025
C       -0.776484    2.677493    0.000027
H       -1.867273    2.712238    0.000087
H       -0.429369    3.217123    0.890854
H       -0.429469    3.217109   -0.890848
C        0.855935   -2.578011    0.000025
C        2.201019   -2.487155    0.000018
H        2.900343   -3.311548    0.000022
H        0.145576   -3.389474    0.000035
Pd      -1.710087   -0.427240   -0.000016
H       -2.540104   -1.735112   -0.000006
C       -3.591205    0.439983    0.695262
C       -3.591281    0.439900   -0.695232
H       -3.293086    1.321239    1.257536
H       -4.126614   -0.323461    1.251558
H       -3.293209    1.321090   -1.257634
H       -4.126749   -0.323601   -1.251392

29
Pd-M-c_161, G=-722.006735 a.u.
C        2.441696   -1.873552   -0.000015
C        1.272395   -1.145900   -0.000001
C        1.303598    0.278811    0.000002
C        2.570751    0.937197   -0.000011
C        3.762536    0.166460   -0.000023
C        3.691443   -1.205818   -0.000024
H        2.427109   -2.956324   -0.000019
C        2.568926    2.354707   -0.000012
H        4.721435    0.675121   -0.000032
H        4.598317   -1.801569   -0.000035
C        1.376051    3.042735   -0.000003
C        0.172693    2.311667    0.000009
H        3.516877    2.885363   -0.000022
H        1.344630    4.126575   -0.000005
H       -0.781183    2.831752    0.000017
N        0.127691    0.985672    0.000014
C       -0.097189   -3.168331   -0.000010
H        0.373507   -3.570233    0.900813
H       -1.161957   -3.386756   -0.000008
H        0.373499   -3.570221   -0.900843
O        0.007976   -1.721883   -0.000002
Pd      -1.650984   -0.308853    0.000047
H       -2.793659   -1.346930    0.000087
C       -3.225847    1.041091    0.694651
C       -3.225946    1.040828   -0.694853
H       -2.703239    1.809712    1.258706
H       -3.945433    0.448909    1.251947
H       -2.703366    1.809325   -1.259103
H       -3.945530    0.448494   -1.251988

27
Pd-M-c_162, G=-949.411291 a.u.
C        2.701054    1.675456   -0.001032
C        1.417303    1.007024   -0.002822
C        3.862492    0.952488    0.002116
C        1.448378   -0.437247   -0.001812
C        2.682260   -1.184681    0.000602
C        3.867190   -0.490923    0.002643
C        2.287046   -2.574988    0.001230
H        2.938490   -3.437559    0.002995
C        0.920815   -2.578293   -0.000244
H        4.816589    1.469666    0.003816
H        4.821967   -1.010283    0.004265
H        0.240290   -3.416951   -0.000175
N        0.407606   -1.269863   -0.002059
H        2.737676    2.759430   -0.000700
C       -0.037033    3.528185    0.003929
H        0.609882    3.890879   -0.801660
H       -1.038570    3.942793   -0.136354
H        0.353812    3.884043    0.964369
P       -0.149424    1.688859   -0.005956
Pd      -1.535929   -0.506863   -0.000025
H       -2.047148   -1.959050    0.002856
C       -3.616941    0.079220    0.689332
C       -3.619053    0.077360   -0.684646
H       -3.459106    0.995158    1.252797
H       -3.973702   -0.778067    1.252774
H       -3.462938    0.991673   -1.251206
H       -3.977451   -0.781498   -1.244651

33
Pd-M-c_163, G=-1028.040959 a.u.
C        3.936484    0.845571   -0.000153
C        2.639992    1.368277   -0.000109
C        1.408487    0.700014   -0.000024
C        4.370010   -0.485806   -0.000121
C        1.210350   -0.685536    0.000037
C        3.605020   -1.650235   -0.000036
C        2.212655   -1.771000    0.000035
H        4.729589    1.589774   -0.000221
H        2.595416    2.454959   -0.000146
H        5.447329   -0.628367   -0.000167
H        4.158182   -2.587302   -0.000024
N       -0.036190   -1.242374    0.000114
C        0.128726   -2.592620    0.000161
H       -0.734237   -3.247463    0.000227
C       -0.054933    2.803800    1.461909
H       -0.029790    2.206881    2.377438
H        0.833012    3.442575    1.418426
H       -0.948159    3.435311    1.485310
C       -0.055096    2.803711   -1.461941
H       -0.030049    2.206737   -2.377436
H       -0.948328    3.435216   -1.485281
H        0.832852    3.442490   -1.418589
C        1.467368   -2.965742    0.000117
H        1.860623   -3.973144    0.000141
P       -0.165790    1.693860    0.000025
Pd      -1.779021    0.069813    0.000127
H       -2.860002    1.192845    0.000108
C       -3.456927   -1.431884   -0.682111
C       -3.457251   -1.432005    0.681366
H       -2.896926   -2.169931   -1.250760
H       -4.132808   -0.796037   -1.246106
H       -2.897513   -2.170215    1.250062
H       -4.133353   -0.796282    1.245237

33
Pd-M-c_164, G=-1028.080383 a.u.
C        2.613132    1.620819    0.000215
C        1.407406    0.939049    0.000062
C        1.407726   -0.488208   -0.000030
C        2.657264   -1.184138    0.000036
C        3.867758   -0.442827    0.000194
C        3.847912    0.933286    0.000284
H        2.624492    2.707643    0.000284
C        2.637369   -2.601808   -0.000057
H        4.810730   -0.982159    0.000244
H        4.775288    1.496853    0.000405
C        1.433113   -3.265273   -0.000203
C        0.245013   -2.506914   -0.000253
H        3.576973   -3.147395   -0.000010
H        1.377098   -4.348154   -0.000278
H       -0.715631   -3.012999   -0.000364
N        0.214935   -1.180920   -0.000175
C       -0.223110    2.912197   -1.460726
H       -0.153538    2.320713   -2.377331
H       -1.164452    3.469414   -1.475592
H        0.611552    3.619821   -1.421967
P       -0.213046    1.796719   -0.000048
C       -0.223472    2.911958    1.460808
H        0.611200    3.619587    1.422368
H       -1.164818    3.469173    1.475530
H       -0.154126    2.320327    2.377336
Pd      -1.660770    0.030146   -0.000231
H       -2.815291    1.071777   -0.000215
C       -3.246114   -1.589670   -0.680454
C       -3.245549   -1.589464    0.681712
H       -2.647970   -2.294674   -1.252672
H       -3.954840   -0.990594   -1.244486
H       -2.646955   -2.294234    1.253749
H       -3.953852   -0.990172    1.246048

23
Pd-M-c_165, G=-966.361850 a.u.
C       -2.560461   -1.940576    0.000139
C       -1.302995   -1.192646   -0.000059
C       -3.754737   -1.285193    0.000328
C       -1.430157    0.235401   -0.000025
C       -2.691915    0.915954    0.000177
C       -3.840077    0.169304    0.000348
C       -2.357286    2.329346    0.000119
H       -3.046097    3.163191    0.000224
C       -0.985452    2.393936   -0.000105
H       -4.680948   -1.850729    0.000471
H       -4.822528    0.634353    0.000497
H       -0.343152    3.262205   -0.000216
N       -0.426881    1.115608   -0.000187
H       -2.512356   -3.024201    0.000129
S        0.192682   -1.934014   -0.000309
Pd       1.512544    0.337472   -0.000344
H        2.115354    1.753461   -0.000249
C        3.547695   -0.370467    0.688471
C        3.548155   -0.371470   -0.686546
H        3.322970   -1.272237    1.252869
H        3.966852    0.459884    1.249409
H        3.323888   -1.274193   -1.249600
H        3.967643    0.457987   -1.248564

25
Pd-M-c_166, G=-1005.325375 a.u.
C       -3.849934   -1.189151    0.000023
C       -2.563756   -1.700580    0.000017
C       -1.310304   -1.033747   -0.000001
C       -4.314985    0.143844    0.000015
C       -1.160962    0.374037   -0.000013
C       -3.566698    1.304783    0.000001
C       -2.165714    1.427858   -0.000010
H       -4.634774   -1.943680    0.000035
H       -2.492572   -2.785495    0.000026
H       -5.395619    0.264939    0.000022
H       -4.120689    2.242297   -0.000004
C       -0.093925    2.290084   -0.000041
H        0.766086    2.949760   -0.000054
C       -1.435495    2.641455   -0.000028
H       -1.850479    3.640838   -0.000031
N        0.076285    0.939948   -0.000031
S        0.106840   -2.058972    0.000000
Pd       1.766207   -0.405199   -0.000014
H        2.840526   -1.536236    0.000031
C        3.365882    1.020552   -0.688051
C        3.365656    1.020691    0.688182
H        2.825216    1.775451   -1.252115
H        4.065200    0.410131   -1.250300
H        2.824814    1.775729    1.251892
H        4.064770    0.410379    1.250805

25
Pd-M-c_167, G=-1005.352871 a.u.
C       -2.557085   -1.911220    0.000070
C       -1.330731   -1.252517    0.000020
C       -1.342942    0.179186   -0.000017
C       -2.589318    0.889112    0.000006
C       -3.808484    0.167812    0.000057
C       -3.779932   -1.210623    0.000088
H       -2.564922   -2.997237    0.000094
C       -2.543598    2.304951   -0.000025
H       -4.747888    0.713374    0.000072
H       -4.709413   -1.773667    0.000128
C       -1.331844    2.956460   -0.000067
C       -0.153486    2.183620   -0.000080
H       -3.476852    2.862983   -0.000010
H       -1.265205    4.039432   -0.000089
H        0.817025    2.672130   -0.000113
N       -0.149862    0.859222   -0.000061
S        0.171411   -2.183614    0.000007
Pd       1.666983   -0.409676   -0.000096
H        2.796563   -1.475293   -0.000123
C        3.192495    1.098351   -0.688293
C        3.192237    1.098234    0.688841
H        2.628929    1.834284   -1.255828
H        3.917516    0.519203   -1.250927
H        2.628501    1.833996    1.256428
H        3.917126    0.518955    1.251511

29
Pd-M-c_168, G=-1044.966606 a.u.
C       -3.908266   -1.001592   -0.176390
C       -2.611492   -1.511987   -0.272601
C       -1.389367   -0.834719   -0.192441
C       -4.347846    0.316628   -0.005589
C       -1.182120    0.538412   -0.031099
C       -3.586468    1.477303    0.109136
C       -2.194668    1.605254    0.095364
H       -4.696217   -1.746024   -0.261601
H       -2.549895   -2.583709   -0.443038
H       -5.425375    0.451216    0.032381
H       -4.141514    2.405934    0.224897
C       -0.117371    2.441737    0.171791
H        0.741206    3.098968    0.237390
C       -1.457212    2.800071    0.220869
H       -1.859781    3.797029    0.336688
N        0.056784    1.098731    0.024664
S        0.098775   -1.859669   -0.420441
C        0.074378   -2.911515    1.092059
H        0.981253   -3.518114    1.046199
H        0.076132   -2.297086    1.992513
H       -0.802048   -3.561409    1.061196
Pd       1.786350   -0.208307   -0.100845
H        2.898129   -1.286805   -0.187191
C        3.446972    1.242370   -0.619360
C        3.383067    1.144484    0.751287
H        2.930091    2.034796   -1.154635
H        4.165617    0.663340   -1.191126
H        2.821908    1.861962    1.344033
H        4.052861    0.486942    1.297432

29
Pd-M-c_169, G=-1045.004940 a.u.
C       -2.597188   -1.735233   -0.331561
C       -1.393372   -1.066622   -0.212141
C       -1.365034    0.346389   -0.035681
C       -2.611949    1.045430    0.041757
C       -3.830275    0.324127   -0.058681
C       -3.824065   -1.039357   -0.242578
H       -2.604986   -2.808129   -0.500983
C       -2.578011    2.452119    0.213334
H       -4.767173    0.870063    0.002873
H       -4.755635   -1.588519   -0.331123
C       -1.368209    3.101488    0.294963
C       -0.187286    2.339362    0.204303
H       -3.512908    3.002055    0.275762
H       -1.304100    4.176155    0.423790
H        0.777924    2.833651    0.261988
N       -0.169556    1.021786    0.046896
S        0.141304   -2.002814   -0.357849
C        0.205804   -2.891512    1.257258
H       -0.626715   -3.596634    1.295995
H        1.151478   -3.437495    1.269397
H        0.160715   -2.190783    2.091127
Pd       1.672018   -0.204787   -0.126995
H        2.842786   -1.207154   -0.256741
C        3.218613    1.361727   -0.690099
C        3.237821    1.228127    0.677480
H        2.633570    2.137479   -1.177981
H        3.931672    0.834194   -1.316415
H        2.675488    1.897858    1.323188
H        3.970002    0.593728    1.168112

23
Pd-M-c_170, G=-1028.603114 a.u.
C        2.918110   -1.449957    0.000139
C        1.612781   -0.998511   -0.000044
C        1.295922    0.355043   -0.000156
C        2.345876    1.327576   -0.000002
C        3.680326    0.881106    0.000176
C        3.951255   -0.483908    0.000233
H        4.500187    1.595039    0.000283
H        4.980978   -0.829945    0.000372
C        0.316250    2.305122   -0.000182
H       -0.507238    3.011042   -0.000258
N        0.065241    0.950983   -0.000302
C        1.669613    2.589096   -0.000029
H        2.120833    3.572659    0.000046
H        3.146227   -2.510347    0.000221
Cl       0.212253   -2.135359   -0.000089
Pd      -1.578881   -0.384972   -0.000071
H       -2.726535   -1.452222   -0.000051
C       -3.083517    1.027760    0.695555
C       -3.083223    1.028241   -0.694882
H       -2.514881    1.766428    1.252961
H       -3.831330    0.471198    1.251678
H       -2.514316    1.767471   -1.251273
H       -3.830726    0.472178   -1.251924

23
Pd-M-c_171, G=-668.229500 a.u.
C        2.742175   -1.674289   -0.000086
C        1.482611   -1.125486    0.000026
C        1.262105    0.242382    0.000109
C        2.365126    1.144485    0.000023
C        3.668450    0.603436   -0.000090
C        3.841019   -0.776854   -0.000137
H        4.537804    1.256031   -0.000144
H        4.844608   -1.192515   -0.000226
C        0.390617    2.240699    0.000178
H       -0.389775    2.993946    0.000257
N        0.062168    0.904427    0.000233
C        1.760784    2.443363    0.000068
H        2.266099    3.400337    0.000039
H        2.884071   -2.749425   -0.000147
F        0.323036   -1.924803    0.000028
Pd      -1.521854   -0.494554    0.000063
H       -2.605669   -1.626446   -0.000078
C       -3.096506    0.793609    0.698364
C       -3.095725    0.793961   -0.698976
H       -2.584547    1.574662    1.253066
H       -3.815967    0.198658    1.252163
H       -2.583161    1.575314   -1.252692
H       -3.814590    0.199313   -1.253879

31
Pd-M-c_172, G=-702.914736 a.u.
C        2.319348    1.860696   -0.000295
C        1.213734    1.014766   -0.000012
C        1.435869   -0.359753    0.000095
C        2.738838   -0.934489   -0.000097
C        3.842510   -0.061904   -0.000388
C        3.621983    1.313464   -0.000488
H        2.195690    2.940495   -0.000369
H        4.858509   -0.449523   -0.000548
H        4.471560    1.991313   -0.000725
C        1.149991   -2.541028    0.000308
H        0.598269   -3.471810    0.000480
C       -0.491843    2.247598    1.214847
H       -1.550434    2.527122    1.217640
H       -0.276605    1.642853    2.098365
H        0.107569    3.167600    1.259251
N        0.474645   -1.339940    0.000374
N       -0.191157    1.457073    0.000279
C       -0.492201    2.248365   -1.213688
H       -1.550824    2.527766   -1.216064
H        0.107069    3.168481   -1.257631
H       -0.277085    1.644236   -2.097657
C        2.518960   -2.351729    0.000052
H        3.270360   -3.130595   -0.000007
Pd      -1.398087   -0.599633   -0.000005
H       -1.962587   -2.035015   -0.000133
C       -3.395574    0.091171    0.689528
C       -3.395250    0.090946   -0.690630
H       -3.218807    1.004057    1.251476
H       -3.812838   -0.737879    1.252353
H       -3.218220    1.003706   -1.252695
H       -3.812233   -0.738238   -1.253465

25
Pd-M-c_173, G=-682.337811 a.u.
C        3.628301   -1.458843    0.000015
C        2.315130   -1.875613    0.000005
C        1.111676   -1.100229   -0.000002
C        4.200831   -0.160107    0.000017
C        1.101553    0.326870   -0.000001
C        3.556242    1.058221    0.000010
C        2.165247    1.296703    0.000002
H        4.357446   -2.267789    0.000020
H        2.130927   -2.946851    0.000003
H        5.287878   -0.131940    0.000024
H        4.187965    1.945402    0.000012
C        0.149662    2.299577   -0.000012
H       -0.665898    3.013657   -0.000018
C        1.512464    2.558871   -0.000006
H        1.991770    3.529344   -0.000007
O       -0.012667   -1.742760   -0.000012
N       -0.103116    0.960662   -0.000007
Pd      -1.690270   -0.508325   -0.000017
H       -2.661777   -1.722370   -0.000032
C       -3.380946    0.699964    0.692517
C       -3.380924    0.700055   -0.692424
H       -2.926824    1.512920    1.252197
H       -4.037291    0.040969    1.251993
H       -2.926794    1.513089   -1.251984
H       -4.037254    0.041133   -1.252003

27
Pd-M-c_174, G=-683.489391 a.u.
C       -2.736390    1.410958   -0.000028
C       -1.448072    0.905785    0.000012
C       -1.238196   -0.472373    0.000032
C       -2.316866   -1.397259   -0.000002
C       -3.631463   -0.882321   -0.000040
C       -3.820339    0.493627   -0.000051
H       -4.490797   -1.548267   -0.000063
H       -4.829762    0.896088   -0.000081
C       -0.320296   -2.452247    0.000051
H        0.476709   -3.188036    0.000071
N       -0.024977   -1.108934    0.000074
O       -0.254472    1.655097    0.000022
C       -1.686664   -2.683743    0.000011
H       -2.171866   -3.651245   -0.000004
C       -0.349795    3.083178    0.000028
H        0.671858    3.458812    0.000067
H       -0.878784    3.423138   -0.896601
H       -0.878843    3.423124    0.896628
H       -2.934206    2.477136   -0.000048
Pd       1.517051    0.331395    0.000011
H        2.573529    1.497778   -0.000007
C        3.110693   -0.949264    0.696700
C        3.110642   -0.949203   -0.696850
H        2.606011   -1.734593    1.251763
H        3.818555   -0.342393    1.252372
H        2.605910   -1.734483   -1.251937
H        3.818463   -0.342298   -1.252534

27
Pd-M-c_175, G=-683.470443 a.u.
C        2.796816   -0.674695    0.000021
C        1.483730   -0.229761    0.000022
C        1.009764    1.093257   -0.000016
C        2.070477    2.035706   -0.000015
C        3.418862    1.628193   -0.000002
C        3.821858    0.293534    0.000011
H        1.842678    3.096305   -0.000053
H        4.181079    2.404218   -0.000012
H        4.870855    0.016797    0.000016
C       -0.789194    2.675683    0.000108
H       -1.884563    2.711406    0.000583
H       -0.446781    3.236254    0.887314
H       -0.447512    3.236256   -0.887379
C        1.393718   -2.454384    0.000055
H        0.849648   -3.385253    0.000071
N       -0.337013    1.304290   -0.000067
O        0.604607   -1.307601    0.000057
C        2.705662   -2.124599    0.000041
H        3.526200   -2.829532    0.000047
Pd      -1.446530   -0.509488   -0.000081
H       -2.172880   -1.909007   -0.000302
C       -3.325793    0.280752    0.697963
C       -3.325716    0.281164   -0.697705
H       -3.068707    1.177328    1.254279
H       -3.840049   -0.497728    1.252424
H       -3.068571    1.178068   -1.253471
H       -3.839922   -0.496990   -1.252674

31
Pd-M-c_176, G=-989.553350 a.u.
C        2.582327    1.696519   -0.000178
C        1.407281    0.939049   -0.000029
C        1.524410   -0.458332   -0.000006
C        2.787757   -1.124233   -0.000119
C        3.948769   -0.333466   -0.000274
C        3.837505    1.057604   -0.000302
H        2.538562    2.783496   -0.000199
H        4.932564   -0.797511   -0.000370
H        4.738521    1.665573   -0.000418
C        1.104077   -2.621633    0.000112
H        0.492461   -3.513560    0.000207
C       -0.471520    2.669181    1.443098
H       -1.474869    3.108764    1.466435
H       -0.315253    2.106431    2.367847
H        0.266291    3.477119    1.392859
N        0.501210   -1.379785    0.000114
C       -0.471844    2.669141   -1.442777
H       -1.475193    3.108738   -1.465885
H        0.265987    3.477072   -1.392739
H       -0.315806    2.106363   -2.367549
C        2.480586   -2.523425   -0.000039
H        3.181068   -3.348368   -0.000095
P       -0.311381    1.518199    0.000158
Pd      -1.431091   -0.733579    0.000262
H       -1.882805   -2.240158    0.000290
C       -3.492204   -0.202561    0.688420
C       -3.491466   -0.202681   -0.689951
H       -3.386658    0.720791    1.250457
H       -3.831232   -1.067848    1.248747
H       -3.385306    0.720440   -1.252255
H       -3.829971   -1.068169   -1.250283

25
Pd-M-c_177, G=-1005.325375 a.u.
C       -3.849932   -1.189149    0.000016
C       -2.563753   -1.700578    0.000012
C       -1.310302   -1.033745   -0.000001
C       -4.314983    0.143845    0.000010
C       -1.160959    0.374038   -0.000011
C       -3.566695    1.304785   -0.000001
C       -2.165712    1.427860   -0.000009
H       -4.634772   -1.943679    0.000026
H       -2.492570   -2.785494    0.000020
H       -5.395617    0.264940    0.000014
H       -4.120687    2.242298   -0.000006
C       -0.093923    2.290084   -0.000037
H        0.766088    2.949761   -0.000048
C       -1.435492    2.641456   -0.000025
H       -1.850476    3.640839   -0.000029
N        0.076288    0.939949   -0.000026
S        0.106840   -2.058974    0.000002
Pd       1.766211   -0.405209   -0.000009
H        2.840536   -1.536244    0.000045
C        3.365865    1.020563   -0.688067
C        3.365629    1.020730    0.688165
H        2.825186    1.775433   -1.252158
H        4.065203    0.410143   -1.250293
H        2.824765    1.775772    1.251850
H        4.064748    0.410445    1.250813

27
Pd-M-c_178, G=-1006.493497 a.u.
C       -2.894021   -1.252247   -0.325569
C       -1.572422   -0.825653   -0.225438
C       -1.296106    0.529842   -0.019800
C       -2.345598    1.493872    0.107770
C       -3.674915    1.043919    0.023391
C       -3.934842   -0.309531   -0.189016
H       -4.502166    1.743941    0.115963
H       -4.963309   -0.652934   -0.260870
C       -0.318975    2.460569    0.268724
H        0.503212    3.160189    0.375791
N       -0.066724    1.121199    0.077825
C       -1.673955    2.742977    0.297404
H       -2.125223    3.716994    0.434957
H       -3.126265   -2.297733   -0.509217
S       -0.151072   -1.913877   -0.411862
C       -0.137535   -2.813826    1.195278
H        0.768500   -3.423255    1.219990
H       -0.143216   -2.107254    2.025987
H       -1.019668   -3.456298    1.237286
Pd       1.559462   -0.229907   -0.127251
H        2.664964   -1.338943   -0.275635
C        3.126710    1.280507   -0.640857
C        3.109286    1.131144    0.728820
H        2.553262    2.065297   -1.125715
H        3.856718    0.760433   -1.252874
H        2.528303    1.798759    1.358108
H        3.828082    0.490739    1.230565

31
Pd-M-c_179, G=-723.150344 a.u.
C        2.804459   -0.861606   -0.044341
C        1.512425   -0.334884    0.026453
C        1.186393    1.011561   -0.000399
C        2.270999    1.888644   -0.101021
C        3.588492    1.400650   -0.175404
C        3.875911    0.036668   -0.148340
H        2.105906    2.961116   -0.122760
H        4.402145    2.114251   -0.256113
H        4.900273   -0.315877   -0.208353
C       -0.598261    2.325943   -1.011608
H       -1.659684    2.572949   -0.924508
H       -0.028907    3.262371   -0.979781
H       -0.415036    1.830636   -1.967448
C        1.321657   -2.558338    0.103944
H        0.726460   -3.454818    0.172123
N       -0.220005    1.414027    0.101247
C       -0.460684    2.080040    1.414398
H        0.143579    2.990024    1.513207
H       -1.515794    2.353448    1.493697
H       -0.202964    1.394023    2.224148
O        0.588147   -1.359842    0.121568
C        2.641943   -2.302330    0.009191
H        3.424246   -3.048143   -0.019532
Pd      -1.447106   -0.582395    0.011130
H       -2.107954   -1.969501   -0.011937
C       -3.476528    0.111458    0.471318
C       -3.364639   -0.012482   -0.906719
H       -3.350353    1.074840    0.958097
H       -3.950652   -0.664703    1.065289
H       -3.135128    0.846332   -1.531854
H       -3.747383   -0.888196   -1.422371

25
Pd-M-c_180, G=-702.564107 a.u.
C       -3.591484   -1.633306    0.000084
C       -2.252333   -1.939646   -0.000001
C       -1.103790   -1.074419   -0.000068
C       -4.269744   -0.378501    0.000125
C       -1.257349    0.347945   -0.000055
C       -3.733787    0.883556    0.000088
C       -2.351612    1.217011    0.000004
H       -4.252099   -2.497162    0.000125
H       -1.978700   -2.991278   -0.000022
H       -5.354434   -0.440741    0.000192
H       -4.424406    1.722558    0.000127
C       -0.452245    2.417002   -0.000113
H        0.365275    3.121692   -0.000169
C       -1.797922    2.548219   -0.000038
H       -2.354469    3.475009   -0.000014
O        0.054579   -1.611531   -0.000159
O       -0.095560    1.088920   -0.000126
Pd       1.790664   -0.449418   -0.000025
H        2.655684   -1.685000    0.000052
C        3.608481    0.597407   -0.691768
C        3.608305    0.597428    0.692136
H        3.234663    1.449243   -1.255843
H        4.196309   -0.122829   -1.253692
H        3.234349    1.449271    1.256107
H        4.195999   -0.122798    1.254213

23
Pd-M-c_181, G=-664.090498 a.u.
C        0.780020    2.385888    0.000021
C        2.133375    2.363653   -0.000016
C        2.541836    0.972013   -0.000009
C        1.351605    0.246451    0.000041
C        3.754471    0.259921   -0.000044
C        1.216535   -1.148298    0.000052
C        2.449715   -1.829048    0.000007
C        3.672428   -1.132804   -0.000036
H        4.712928    0.768899   -0.000084
H        0.051764    3.182389    0.000026
H        2.775364    3.234258   -0.000049
H        4.591604   -1.713567   -0.000066
O        0.256062    1.101863    0.000059
O        0.034477   -1.757051    0.000139
H        2.433373   -2.914643    0.000014
Pd      -1.527009   -0.462602   -0.000051
H       -2.458431   -1.661954   -0.000128
C       -3.199220    0.787320    0.692363
C       -3.199334    0.787369   -0.692250
H       -2.729232    1.590836    1.254276
H       -3.869204    0.144432    1.254991
H       -2.729385    1.591104   -1.253879
H       -3.869264    0.144622   -1.255105

23
Pd-M-c_182, G=-1048.836626 a.u.
C       -1.046543    2.404569   -0.000019
C       -2.389898    2.316109    0.000073
C       -2.735509    0.907430    0.000090
C       -1.515949    0.222379    0.000004
C       -3.923718    0.162510    0.000168
C       -1.423619   -1.158238   -0.000017
C       -2.599278   -1.899211    0.000058
C       -3.836342   -1.228199    0.000152
H       -4.889857    0.655960    0.000239
H       -0.340665    3.219443   -0.000063
H       -3.074155    3.153351    0.000125
H       -4.744404   -1.822108    0.000210
O       -0.463752    1.120055   -0.000058
H       -2.560083   -2.983000    0.000041
Cl       0.170160   -1.931656   -0.000161
Pd       1.597262    0.334594   -0.000198
H        2.261536    1.698703   -0.000326
C        3.564831   -0.350589    0.695649
C        3.565222   -0.350920   -0.694543
H        3.342485   -1.254920    1.257936
H        4.024639    0.460072    1.254113
H        3.343234   -1.255578   -1.256445
H        4.025344    0.459432   -1.253198

23
Pd-M-c_183, G=-688.469787 a.u.
C        1.151759    2.346033   -0.000012
C        2.484213    2.142894   -0.000025
C        2.713764    0.708955   -0.000013
C        1.440235    0.139505    0.000007
C        3.824442   -0.150841   -0.000022
C        1.223958   -1.223184    0.000011
C        2.304514   -2.082718    0.000003
C        3.601428   -1.527227   -0.000013
H        4.835008    0.243219   -0.000036
H        0.518332    3.218571   -0.000013
H        3.234317    2.921776   -0.000042
H        4.449468   -2.203877   -0.000020
O        0.461737    1.115320    0.000013
H        2.149146   -3.155988    0.000006
F       -0.085898   -1.667890    0.000019
Pd      -1.575381    0.251785    0.000033
H       -2.345825    1.547313    0.000044
C       -3.456769   -0.621296   -0.695644
C       -3.456839   -0.621356    0.695477
H       -3.136212   -1.497851   -1.255696
H       -4.002635    0.133308   -1.255504
H       -3.136345   -1.497933    1.255530
H       -4.002778    0.133219    1.255305

27
Pd-M-c_184, G=-703.734073 a.u.
C        1.228440   -2.489931    0.000538
C        2.556909   -2.261077    0.000358
C        2.756934   -0.823319   -0.000110
C        1.477358   -0.273928   -0.000197
C        3.855187    0.052751   -0.000275
C        1.195342    1.085249   -0.000085
C        2.287954    1.947834   -0.000254
C        3.596903    1.419802   -0.000400
H        4.873167   -0.321318   -0.000255
H        0.611915   -3.374449    0.000822
H        3.322789   -3.024343    0.000610
H        4.427602    2.118063   -0.000534
O        0.519230   -1.274417    0.000074
O       -0.148733    1.434935    0.000434
H        2.150779    3.022620   -0.000222
C       -0.470582    2.840037    0.000601
H       -0.070446    3.317090    0.899573
H       -0.071253    3.317163   -0.898692
H       -1.558458    2.903985    0.001124
Pd      -1.515084   -0.463697   -0.000099
H       -2.228631   -1.800254    0.000018
C       -3.447081    0.293595    0.694956
C       -3.447136    0.293086   -0.695334
H       -3.193982    1.188456    1.259380
H       -3.940588   -0.496786    1.253448
H       -3.194066    1.188250   -1.259296
H       -3.940315   -0.497173   -1.254292

29
Pd-M-c_185, G=-1008.574884 a.u.
C       -3.771378    1.202947    0.426745
C       -2.470452    1.604869    0.204861
C       -1.298436    0.852183   -0.119550
C       -4.370325   -0.087155    0.386586
C       -1.348596   -0.567033   -0.165208
C       -3.762285   -1.295605    0.160054
C       -2.378173   -1.519346   -0.071217
H       -4.461233    2.011583    0.656962
H       -2.316203    2.676604    0.278582
H       -5.441715   -0.109857    0.565928
H       -4.388660   -2.183613    0.177898
C       -0.433403   -2.587795   -0.391135
H        0.417497   -3.234003   -0.543216
C       -1.757223   -2.807496   -0.230191
H       -2.256121   -3.766392   -0.218565
O       -0.158847   -1.241801   -0.350539
P        0.208121    1.665576   -0.638081
C        0.151152    3.381497    0.068363
H        1.125535    3.833320   -0.137024
H       -0.606904    3.991359   -0.432488
H       -0.015410    3.391363    1.149464
Pd       1.847192    0.158643    0.019127
H        2.718636    1.379142    0.296151
C        3.343834   -1.209032    1.152972
C        3.751451   -1.188289   -0.152009
H        2.717822   -2.010815    1.538659
H        3.778222   -0.542234    1.892127
H        3.455789   -1.965567   -0.853276
H        4.513857   -0.496162   -0.497147

31
Pd-M-c_186, G=-1009.815861 a.u.
C        2.504808   -1.603901    0.000010
C        1.431500   -0.704243   -0.000007
C        1.552082    0.683136    0.000011
C        2.866822    1.175943    0.000049
C        3.968206    0.304430    0.000068
C        3.805855   -1.081054    0.000048
H        3.044830    2.247516    0.000066
H        4.969060    0.724175    0.000097
H        4.669968   -1.737849    0.000062
C        0.113032    2.798666   -1.463379
H       -0.768278    3.446773   -1.475262
H        1.014467    3.419068   -1.428307
H        0.122662    2.201308   -2.378737
C        0.574388   -2.754186   -0.000050
H       -0.262263   -3.435131   -0.000077
C        0.112963    2.798656    1.463350
H        1.014402    3.419055    1.428326
H       -0.768345    3.446767    1.475193
H        0.122545    2.201293    2.378705
O        0.235620   -1.398491   -0.000044
C        1.912796   -2.925171   -0.000019
H        2.429444   -3.874793   -0.000016
P        0.032850    1.691156   -0.000020
Pd      -1.621616    0.061630   -0.000033
H       -2.599224    1.235438    0.000024
C       -3.349282   -1.391289   -0.681627
C       -3.349342   -1.391075    0.681827
H       -2.808566   -2.144398   -1.250493
H       -4.009124   -0.739734   -1.247479
H       -2.808676   -2.144004    1.250979
H       -4.009231   -0.739336    1.247411

25
Pd-M-c_187, G=-1025.544313 a.u.
C       -3.847834   -1.318842   -0.000148
C       -2.539605   -1.755665   -0.000063
C       -1.307797   -1.028489    0.000038
C       -4.391279   -0.006751   -0.000150
C       -1.299101    0.388226    0.000053
C       -3.716161    1.189207   -0.000073
C       -2.309662    1.369191    0.000018
H       -4.587980   -2.115353   -0.000219
H       -2.408133   -2.834490   -0.000072
H       -5.476314    0.050063   -0.000219
H       -4.309178    2.099862   -0.000085
C       -0.311814    2.386338    0.000153
H        0.567833    3.011560    0.000219
C       -1.638271    2.641934    0.000089
H       -2.108575    3.615270    0.000092
O       -0.079840    1.031563    0.000131
S        0.127568   -1.984418    0.000169
Pd       1.841128   -0.371204    0.000006
H        2.820198   -1.529192    0.000105
C        3.577346    0.926692   -0.687448
C        3.577384    0.926866    0.687035
H        3.106438    1.726109   -1.255299
H        4.217833    0.255379   -1.252008
H        3.106503    1.726430    1.254700
H        4.217902    0.255704    1.251739

23
Pd-M-c_188, G=-987.072537 a.u.
C       -1.155361    2.384220    0.000122
C       -2.496530    2.224171    0.000085
C       -2.763308    0.798420    0.000029
C       -1.511425    0.180061    0.000038
C       -3.902678   -0.021676   -0.000028
C       -1.251790   -1.187135   -0.000018
C       -2.415757   -1.976571   -0.000077
C       -3.698910   -1.401816   -0.000078
H       -4.902947    0.399785   -0.000038
H       -0.496967    3.237968    0.000174
H       -3.223791    3.024671    0.000099
H       -4.560959   -2.063735   -0.000127
O       -0.512011    1.148932    0.000100
H       -2.311715   -3.057361   -0.000125
S        0.399147   -1.816081    0.000012
Pd       1.534987    0.371404   -0.000071
H        2.223564    1.800431    0.000103
C        3.441188   -0.397202    0.696403
C        3.441549   -0.396373   -0.696180
H        3.198796   -1.298807    1.250820
H        3.926170    0.398832    1.252542
H        3.199401   -1.297328   -1.251760
H        3.926912    0.400217   -1.251176

27
Pd-M-c_189, G=-1026.727094 a.u.
C       -1.151818   -2.480507    0.444092
C       -2.487323   -2.366844    0.308515
C       -2.776953   -0.973925    0.027636
C       -1.540785   -0.321179    0.018720
C       -3.928572   -0.212201   -0.219857
C       -1.362702    1.034391   -0.224165
C       -2.522409    1.773237   -0.483669
C       -3.783222    1.151704   -0.471657
H       -4.910919   -0.673313   -0.223329
H       -0.478331   -3.296298    0.652354
H       -3.198785   -3.176321    0.396127
H       -4.663209    1.753461   -0.674518
O       -0.527912   -1.230315    0.276540
H       -2.444683    2.833706   -0.702367
S        0.281992    1.750630   -0.241096
C        0.376181    2.518330    1.432678
H        1.367640    2.970141    1.518409
H       -0.381767    3.300684    1.502137
H        0.229954    1.773156    2.216015
Pd       1.533696   -0.512335   -0.027939
H        2.159263   -1.913938    0.100715
C        3.402616   -0.054247   -1.099281
C        3.605554    0.171243    0.255741
H        3.135807    0.759291   -1.769234
H        3.737824   -0.974913   -1.568008
H        3.516779    1.170243    0.674749
H        4.108413   -0.566066    0.874834

29
Pd-M-c_190, G=-718.178753 a.u.
C        0.601063    2.900102   -0.000028
C       -0.696389    3.283741   -0.000045
C       -0.699990    1.016801   -0.000007
H       -1.136377    4.269389   -0.000067
N       -1.468440    2.122811   -0.000037
N        0.588635    1.505237   -0.000006
C       -2.931142    2.139235   -0.000002
H       -3.297661    2.652695    0.892809
H       -3.297666    2.653487   -0.892353
H       -3.293882    1.113323   -0.000473
H        1.501050    3.492303   -0.000042
C        1.699270    0.631875   -0.000004
C        3.014809    1.089028   -0.000003
N        1.392345   -0.681881   -0.000002
C        4.042363    0.147864   -0.000003
H        3.239108    2.148420    0.000001
C        2.393046   -1.585910   -0.000001
C        3.731022   -1.211423   -0.000003
H        5.075898    0.479287   -0.000002
H        2.089607   -2.624466    0.000001
H        4.503938   -1.971419   -0.000004
Pd      -0.681418   -1.143466    0.000036
H       -0.408985   -2.692789    0.000102
C       -2.732180   -1.741838    0.688573
C       -2.732005   -1.742384   -0.688665
H       -3.096072   -0.891261    1.257675
H       -2.582653   -2.661022    1.246211
H       -3.095716   -0.892227   -1.258514
H       -2.582358   -2.661992   -1.245564

31
Pd-M-c_191, G=-794.391957 a.u.
C        1.528535    2.154645   -0.000022
C        0.545149    3.109524    0.000005
C       -0.528110    1.095219    0.000072
H        0.610231    4.186507   -0.000012
N       -0.673625    2.440249    0.000060
N        0.832844    0.935582    0.000022
C       -1.961009    3.136158    0.000115
H       -2.045821    3.761172    0.892871
H       -2.045776    3.761383   -0.892497
H       -2.758041    2.394458    0.000005
C        1.471993   -0.294629    0.000009
C        2.878191   -0.325215   -0.000058
N        0.679239   -1.379909    0.000062
C        3.464062   -1.604066   -0.000071
C        1.266993   -2.590418    0.000051
C        2.656040   -2.735583   -0.000018
H        4.546124   -1.698438   -0.000122
H        0.602105   -3.444576    0.000098
H        3.086988   -3.730403   -0.000025
C        3.608622    0.927660   -0.000106
H        4.693111    0.889038   -0.000156
C        2.961799    2.123500   -0.000087
H        3.507173    3.060644   -0.000121
Pd      -1.411144   -0.904148    0.000119
H       -1.805364   -2.422295    0.000115
C       -3.515937   -0.573921    0.688671
C       -3.515595   -0.573835   -0.689406
H       -3.478463    0.351392    1.256199
H       -3.778024   -1.467699    1.246197
H       -3.477825    0.351524   -1.256840
H       -3.777399   -1.467569   -1.247137

27
Pd-M-c_192, G=-679.658549 a.u.
C        0.971791    2.815878   -0.002343
C        1.891806    0.471854   -0.000559
C        3.270762    0.576176   -0.000897
C       -0.298752    3.303623   -0.005532
C       -0.444275    1.037085   -0.003975
H       -0.665231    4.318684   -0.007738
N       -1.147311    2.204341   -0.008096
N        0.860950    1.437590   -0.001727
C       -2.598082    2.302891    0.011813
H       -2.945715    2.723239    0.961665
H       -2.946480    2.938677   -0.808201
H       -3.017826    1.305439   -0.110926
C        2.626696   -1.593446    0.004305
H        2.562406   -2.671777    0.006896
C        3.740937   -0.768383    0.002266
H        4.775716   -1.086020    0.002973
H        1.924510    3.320852   -0.003877
H        3.865431    1.480559   -0.003061
N        1.485435   -0.830648    0.002628
Pd      -0.531532   -1.148985    0.000998
H       -0.296429   -2.710603    0.007220
C       -2.610356   -1.562801    0.684925
C       -2.601762   -1.588565   -0.693535
H       -2.919026   -0.678548    1.234508
H       -2.542625   -2.480167    1.260438
H       -2.902181   -0.725378   -1.280321
H       -2.528207   -2.526486   -1.233949

29
Pd-M-c_193, G=-755.866504 a.u.
C        2.045738    1.659336    0.000023
C        1.397650   -0.659070    0.000022
C        2.715415   -1.107179    0.000010
C        3.738401   -0.106219    0.000015
C        3.417502    1.236551    0.000021
C        1.310338    2.832860   -0.000001
C       -0.217127    1.120359    0.000028
H        4.786623   -0.394515    0.000009
H        4.195210    1.992398    0.000018
H        1.623252    3.864938   -0.000021
N       -0.034703    2.471762   -0.000004
N        1.065126    0.664741    0.000039
C       -1.119717    3.440717   -0.000024
H       -1.066952    4.074269    0.891304
H       -1.066739    4.074451   -0.891208
H       -2.066934    2.901129   -0.000194
C        1.207353   -2.803560   -0.000038
H        0.700935   -3.758547   -0.000063
C        2.567579   -2.540645   -0.000026
H        3.357360   -3.280489   -0.000044
N        0.468739   -1.623299   -0.000009
Pd      -1.441910   -0.783399   -0.000013
H       -2.060501   -2.222148   -0.000083
C       -3.405936   -0.026424    0.690384
C       -3.405859   -0.026142   -0.690324
H       -3.176916    0.872184    1.255088
H       -3.861495   -0.838250    1.248340
H       -3.176776    0.872717   -1.254602
H       -3.861342   -0.837728   -1.248692

26
Pd-M-c_194, G=-662.464247 a.u.
C        0.684863    1.556114    0.000010
C        0.849706    2.954222    0.000014
C       -0.439879    3.503378   -0.000005
C       -1.334370    2.419885   -0.000020
N       -0.662097    1.249814   -0.000011
H        1.786479    3.497622    0.000027
H       -0.703041    4.553444   -0.000008
H       -2.418479    2.444306   -0.000037
C        1.624592    0.476699    0.000012
C        3.028110    0.649669    0.000057
N        1.108544   -0.796852   -0.000029
C        3.863564   -0.450158    0.000061
H        3.430199    1.656853    0.000091
C        1.934293   -1.863249   -0.000022
C        3.313205   -1.742967    0.000022
H        4.941670   -0.313362    0.000096
H        1.448183   -2.831147   -0.000055
H        3.937155   -2.629716    0.000025
Pd      -0.992177   -0.846862   -0.000069
H       -1.063557   -2.417615   -0.000125
C       -3.096234   -0.826131    0.689879
C       -3.096377   -0.825965   -0.689550
H       -3.172539    0.101447    1.249846
H       -3.243413   -1.743896    1.250272
H       -3.172792    0.101683   -1.249389
H       -3.243700   -1.743659   -1.250021

26
Pd-M-c_195, G=-682.697219 a.u.
C        1.061698   -2.872113    0.000026
C        2.417062   -2.895053    0.000110
C        2.861557   -1.533653    0.000155
C        1.751443   -0.738786    0.000093
O        0.627597   -1.559772    0.000029
H        0.285111   -3.620024   -0.000022
H        3.039536   -3.778445    0.000138
H        3.889279   -1.198987    0.000217
C        1.506905    0.694019    0.000057
C        2.568713    1.610811    0.000142
N        0.214688    1.115121   -0.000112
C        2.292712    2.972137    0.000043
H        3.592311    1.253289    0.000275
C       -0.038000    2.435468   -0.000217
C        0.962043    3.399154   -0.000146
H        3.104678    3.692530    0.000104
H       -1.084727    2.724109   -0.000359
H        0.703143    4.451972   -0.000235
Pd      -1.300985   -0.515206   -0.000232
H       -2.216030   -1.754717   -0.000289
C       -3.115029    0.494144    0.695327
C       -3.115734    0.494015   -0.694125
H       -2.751357    1.349419    1.259738
H       -3.703305   -0.228754    1.252721
H       -2.752626    1.349387   -1.258753
H       -3.704495   -0.228825   -1.251083

28
Pd-M-c_196, G=-758.885576 a.u.
C        3.749962   -0.769956    0.000049
C        2.462832   -1.332216    0.000005
C        1.246728   -0.627770   -0.000008
C        4.102664    0.579868    0.000068
C        0.943278    0.725653    0.000005
C        3.293034    1.727450    0.000038
C        1.899983    1.826820    0.000000
H        4.574335   -1.478843    0.000064
H        5.171644    0.774263    0.000100
H        3.829192    2.674278    0.000041
O        0.198506   -1.522167   -0.000060
N       -0.325267    1.190850   -0.000031
C       -0.225576    2.561570   -0.000084
H       -1.120022    3.172295   -0.000154
C        0.748994   -2.804988   -0.000073
C        2.094048   -2.735842   -0.000037
H        2.774420   -3.576054   -0.000042
H        0.032048   -3.610840   -0.000112
C        1.088739    2.993580   -0.000058
H        1.434010    4.018192   -0.000083
Pd      -1.814969   -0.420839    0.000025
H       -2.738290   -1.658554    0.000019
C       -3.610171    0.608934    0.695958
C       -3.610141    0.608918   -0.695925
H       -3.229696    1.459037    1.256166
H       -4.213441   -0.102442    1.252035
H       -3.229735    1.459044   -1.256149
H       -4.213351   -0.102532   -1.251974

24
Pd-M-c_197, G=-644.182475 a.u.
C        2.089890   -2.106624    0.000015
C        3.348035   -1.606977    0.000014
C        3.250218   -0.173921    0.000012
C        1.921812    0.153100    0.000012
O        1.191377   -1.045161    0.000016
H        1.647552   -3.088641    0.000019
H        4.258909   -2.189978    0.000015
H        4.069334    0.530315    0.000009
C        1.116936    1.340627    0.000002
C        1.469327    2.694309    0.000007
N       -0.261186    1.218970   -0.000014
C        0.260030    3.419836   -0.000010
H        2.474736    3.096167    0.000019
C       -0.770967    2.479911   -0.000022
H        0.147945    4.496638   -0.000014
H       -1.841739    2.649787   -0.000046
Pd      -0.976781   -0.763764   -0.000033
H       -1.391159   -2.283709   -0.000059
C       -2.983918   -0.348720    0.695724
C       -2.984055   -0.348784   -0.695556
H       -2.885498    0.579601    1.251208
H       -3.334376   -1.212238    1.252233
H       -2.885734    0.579505   -1.251113
H       -3.334598   -1.212339   -1.251956

30
Pd-M-s_001, G=-735.357783 a.u.
C        3.392826    1.161817    0.000249
C        2.384773    2.076269    0.000361
C        1.470921   -0.020494   -0.000103
N        2.819731   -0.102373   -0.000040
H        4.461895    1.308486    0.000348
H        2.402752    3.153948    0.000573
C       -0.563348    3.048542    0.000135
C       -1.916109    2.915905   -0.000020
H        0.065109    3.924277    0.000247
H       -2.688241    3.670014   -0.000045
N       -0.087986    1.747579    0.000108
N        1.226878    1.320018    0.000123
N       -2.201025    1.555185   -0.000164
C       -1.074789    0.803986   -0.000086
C        3.598701   -1.344645   -0.000229
H        4.225601   -1.382741   -0.894445
H        4.225353   -1.383177    0.894143
H        2.903662   -2.182374   -0.000531
C       -3.562789    1.019235   -0.000230
H       -4.096333    1.356186   -0.892772
H       -3.507699   -0.067836   -0.001299
H       -4.095815    1.354496    0.893264
Pd      -0.183402   -1.195311   -0.000243
H        0.730087   -2.475872   -0.000282
C       -1.913423   -2.604256    0.682987
C       -1.913978   -2.604569   -0.681591
H       -2.568453   -1.953151    1.255090
H       -1.385336   -3.368709    1.244462
H       -2.569590   -1.953677   -1.253271
H       -1.386400   -3.369172   -1.243343

32
Pd-M-s_002, G=-811.563174 a.u.
C        2.802601   -1.873151   -0.000012
C        2.764506   -0.495517   -0.000005
C        0.598665   -1.308049    0.000011
N        1.491813   -2.334207   -0.000002
H        3.643852   -2.548723   -0.000023
C        1.752141    2.139600   -0.000001
C        0.863236    3.189820   -0.000004
H        1.038075    4.254684   -0.000014
N        0.911988    1.033846    0.000015
N        1.404750   -0.228689    0.000010
N       -0.418550    2.649982    0.000010
C       -0.415402    1.284778    0.000024
C        1.130290   -3.754910   -0.000010
H        1.532868   -4.237026   -0.894216
H        1.532964   -4.237058    0.894134
H        0.043763   -3.827759    0.000046
C       -1.632776    3.467580   -0.000004
H       -1.660030    4.097164   -0.893175
H       -2.494768    2.801782    0.000080
H       -1.659960    4.097291    0.893080
C        3.176326    1.904125   -0.000012
H        3.845879    2.756285   -0.000021
C        3.666695    0.631604   -0.000013
H        4.734378    0.446570   -0.000024
Pd      -1.382215   -0.764842    0.000015
H       -1.761209   -2.278782    0.000021
C       -3.552122   -0.322989    0.683157
C       -3.552084   -0.322972   -0.683240
H       -3.453717    0.597133    1.252160
H       -3.824546   -1.211045    1.245196
H       -3.453647    0.597179   -1.252190
H       -3.824468   -1.211002   -1.245339

14
Pd-M-s_003, G=-1203.409658 a.u.
C       -2.436301    1.082975    0.000183
H       -3.225403    1.826290    0.000272
C       -2.703440   -0.215984    0.000413
H       -3.717109   -0.600075    0.000683
Cl      -1.511790   -1.506824    0.000305
Cl      -0.839078    1.796571   -0.000241
Pd       0.717304   -0.357853   -0.000433
H        1.451560   -1.684794   -0.000695
C        2.678559    0.412235   -0.693189
C        2.677616    0.412306    0.695017
H        2.419832    1.306713   -1.255853
H        3.162352   -0.384029   -1.252445
H        2.418109    1.306437    1.257872
H        3.160838   -0.384208    1.254412

20
Pd-M-s_004, G=-1357.027759 a.u.
C       -2.871318    1.550383   -0.000010
C       -1.723425    0.758788    0.000080
C       -1.833209   -0.631480    0.000114
C       -3.084315   -1.245230    0.000056
C       -4.231237   -0.451860   -0.000030
C       -4.124803    0.939466   -0.000062
H       -2.778260    2.631082   -0.000043
H       -3.155609   -2.327721    0.000080
H       -5.205771   -0.928784   -0.000076
H       -5.016187    1.558061   -0.000134
Cl      -0.421415   -1.718359    0.000271
Cl      -0.163095    1.601884    0.000130
Pd       1.627848   -0.315295   -0.000341
H        2.527851   -1.538025   -0.000753
C        3.467221    0.707658   -0.693334
C        3.467155    0.706680    0.694422
H        3.091817    1.560121   -1.255256
H        4.051973   -0.017040   -1.253196
H        3.091626    1.558332    1.257489
H        4.051811   -0.018811    1.253354

14
Pd-M-s_005, G=-482.669238 a.u.
C       -2.439122    1.008428   -0.000056
H       -3.166063    1.808736   -0.000105
C       -2.693525   -0.288996   -0.000079
H       -3.663319   -0.766119   -0.000148
F       -1.648491   -1.187240   -0.000012
F       -1.139351    1.447047    0.000031
Pd       0.497266   -0.322616    0.000058
H        1.294393   -1.599261    0.000074
C        2.379848    0.530754   -0.697950
C        2.379836    0.531004    0.697727
H        2.068850    1.410967   -1.258001
H        2.925693   -0.225586   -1.255994
H        2.068841    1.411378    1.257527
H        2.925705   -0.225166    1.255978

20
Pd-M-s_006, G=-636.294826 a.u.
C       -2.668787    1.542142   -0.000007
C       -1.555369    0.722465    0.000037
C       -1.679016   -0.657855    0.000077
C       -2.913955   -1.277400    0.000074
C       -4.049439   -0.459834    0.000031
C       -3.928029    0.932382   -0.000009
H       -2.548187    2.620160   -0.000038
H       -2.979186   -2.360176    0.000107
H       -5.031870   -0.919689    0.000028
H       -4.816587    1.554603   -0.000044
F       -0.283871    1.266707    0.000040
F       -0.518275   -1.421904    0.000124
Pd       1.486550   -0.323951   -0.000155
H        2.419731   -1.505503   -0.000320
C        3.257685    0.737601   -0.697312
C        3.257725    0.737054    0.697884
H        2.848533    1.577014   -1.256668
H        3.886050    0.048862   -1.255850
H        2.848579    1.576027    1.257904
H        3.886085    0.047867    1.255870

22
Pd-M-s_007, G=-472.319298 a.u.
N        0.062695    1.673742   -0.000019
C        1.324737    1.890598    0.000059
H        1.745886    2.899291    0.000104
C        2.251611    0.740671    0.000089
H        3.327465    0.929275    0.000172
N        1.783741   -0.453543    0.000017
C       -0.867498    2.794250   -0.000059
H       -1.508387    2.720498   -0.885117
H       -1.508529    2.720447    0.884892
H       -0.357323    3.763747    0.000010
C        2.681862   -1.605813    0.000040
H        2.467938   -2.213647    0.884015
H        2.468048   -2.213597   -0.883997
H        3.733217   -1.300203    0.000114
Pd      -0.332371   -0.549360   -0.000078
H       -0.358161   -2.087024   -0.000083
C       -2.472172   -0.711317    0.688177
C       -2.472325   -0.711432   -0.687846
H       -2.636216    0.203495    1.252108
H       -2.525213   -1.639007    1.250327
H       -2.636515    0.203315   -1.251841
H       -2.525492   -1.639186   -1.249879

28
Pd-M-s_008, G=-700.973428 a.u.
C        1.536285    2.096795    0.000021
C        1.209796    3.450634    0.000002
C       -0.138141    3.800913   -0.000023
C       -1.102414    2.794552   -0.000026
C       -0.703450    1.453889    0.000000
N        0.613261    1.126400    0.000020
H       -0.440679    4.843326   -0.000042
H        2.573334    1.775468    0.000036
H        1.993438    4.200166    0.000005
H       -2.151601    3.062283   -0.000052
C       -1.668563    0.322987    0.000005
C       -3.054026    0.507291    0.000033
N       -1.146853   -0.933899   -0.000020
C       -3.902091   -0.598561    0.000025
H       -3.477191    1.503840    0.000064
C       -1.965385   -2.001645   -0.000028
C       -3.351237   -1.877260   -0.000009
H       -4.978329   -0.457572    0.000045
H       -1.485357   -2.971568   -0.000049
H       -3.972220   -2.766126   -0.000018
Pd       0.953341   -1.050153   -0.000001
H        0.986930   -2.593950   -0.000026
C        3.076028   -1.206481   -0.688867
C        3.076024   -1.206502    0.688876
H        3.241444   -0.293892   -1.256289
H        3.136655   -2.134070   -1.249862
H        3.241436   -0.293932    1.256329
H        3.136648   -2.134109    1.249841

30
Pd-M-s_009, G=-777.194898 a.u.
C        0.285151    3.544821    0.000083
C        1.621645    3.199378    0.000044
C        1.992205    1.834500   -0.000016
C        0.950287    0.873998   -0.000037
C       -0.681036    2.522592    0.000027
C        3.358296    1.395267   -0.000045
C        1.277637   -0.528882   -0.000034
C        2.635909   -0.930760   -0.000030
C        3.666842    0.067905   -0.000056
C        2.909956   -2.317895    0.000024
H        3.941275   -2.659201    0.000036
C        1.866949   -3.222154    0.000072
C        0.545978   -2.743990    0.000042
H        4.144165    2.144595   -0.000051
H       -0.031173    4.582102    0.000145
H        2.393543    3.963759    0.000064
H       -1.739588    2.766016    0.000018
H        4.702527   -0.258272   -0.000070
H        2.044759   -4.291815    0.000128
H       -0.295908   -3.425025    0.000054
N        0.259282   -1.440972   -0.000022
N       -0.365654    1.231701   -0.000047
Pd      -1.660057   -0.568301    0.000005
H       -2.390098   -1.927513    0.000016
C       -3.614217    0.272544    0.688893
C       -3.614214    0.272498   -0.688956
H       -3.338465    1.158499    1.255520
H       -4.096843   -0.521846    1.250033
H       -3.338454    1.158421   -1.255630
H       -4.096832   -0.521924   -1.250057

28
Pd-M-s_010, G=-625.897875 a.u.
C       -2.897178   -1.175996    0.000047
C       -1.532432   -0.672793    0.000002
C       -3.944897   -0.317652    0.000052
C       -1.337935    0.827126   -0.000005
C       -2.520653    1.672584   -0.000014
C       -3.757414    1.121696    0.000008
H       -4.958501   -0.706742    0.000091
H       -4.636534    1.758821   -0.000004
N       -0.113315    1.263450   -0.000020
N       -0.455092   -1.406542   -0.000029
H       -3.076966   -2.242587    0.000091
H       -2.398636    2.748644   -0.000051
C       -0.461186   -2.866891   -0.000050
H        0.088052   -3.209976   -0.882140
H        0.087809   -3.210008    0.882183
H       -1.457881   -3.308864   -0.000202
C        0.166130    2.697324   -0.000042
H       -0.250514    3.182884    0.890520
H        1.245395    2.852623    0.000069
H       -0.250312    3.182790   -0.890752
Pd       1.362998   -0.366467   -0.000011
H        2.223526   -1.651579    0.000015
C        3.250444    0.659034   -0.687460
C        3.250402    0.659012    0.687585
H        2.889668    1.513871   -1.254186
H        3.797315   -0.092609   -1.248794
H        2.889590    1.513828    1.254322
H        3.797240   -0.092650    1.248925

26
Pd-M-s_011, G=-699.684941 a.u.
C       -2.525667   -1.260293    0.000044
C       -1.225910   -0.622760    0.000008
C       -3.628060   -0.459490    0.000064
C       -1.101901    0.796492   -0.000008
C       -2.287979    1.631823    0.000019
C       -3.506199    1.024634    0.000050
C       -1.731615    2.993701   -0.000017
H       -2.287067    3.921254   -0.000010
C       -0.380476    2.850538   -0.000064
H       -4.632570   -0.873684    0.000088
H       -4.430012    1.596411    0.000061
H        0.381229    3.617575   -0.000103
N        0.015082    1.468578   -0.000062
C       -0.844777   -2.782014    0.000011
H       -0.211589   -3.657154   -0.000001
N       -0.241313   -1.479721   -0.000011
C       -2.200301   -2.693630    0.000043
H       -2.900789   -3.517017    0.000064
Pd       1.607354   -0.399363   -0.000088
H        2.411199   -1.691155   -0.000081
C        3.471087    0.622013   -0.689069
C        3.470904    0.621956    0.689521
H        3.090210    1.470846   -1.251641
H        4.040253   -0.113382   -1.250410
H        3.089868    1.470686    1.252139
H        4.039952   -0.113518    1.250877

28
Pd-M-s_012, G=-738.662286 a.u.
C       -3.644361   -0.903131    0.000136
C       -2.342441   -1.415405    0.000046
C       -1.126840   -0.643590   -0.000036
C       -4.069034    0.431583    0.000158
C       -0.945932    0.744375   -0.000030
C       -3.326406    1.620192    0.000102
C       -1.938984    1.794077    0.000018
H       -4.441354   -1.645819    0.000193
H       -5.148394    0.567417    0.000227
H       -3.915574    2.536627    0.000128
C        0.154455    2.626404   -0.000138
H        1.026130    3.271152   -0.000216
C       -1.174733    3.004148   -0.000051
H       -1.564992    4.013316   -0.000047
N        0.305617    1.259323   -0.000109
C       -1.904477   -2.781402    0.000017
H       -2.537563   -3.658733    0.000068
C       -0.526381   -2.758480   -0.000073
H        0.164403   -3.590960   -0.000114
N       -0.046995   -1.466468   -0.000112
Pd       1.740116   -0.423306   -0.000136
H        2.573522   -1.734328   -0.000182
C        3.541726    0.662753   -0.689503
C        3.541699    0.661981    0.690340
H        3.141929    1.502810   -1.250371
H        4.137448   -0.050446   -1.250505
H        3.141793    1.501683    1.251667
H        4.137192   -0.051652    1.251033

30
Pd-M-s_013, G=-664.793739 a.u.
C        3.857584    0.903773    0.163838
C        2.543581    1.366641    0.140863
C        1.294664    0.707002    0.001871
C        4.357993   -0.387145    0.032729
C        1.126364   -0.775239   -0.018169
C        3.586121   -1.540357   -0.119043
C        2.207476   -1.698648   -0.133788
H        4.603474    1.687280    0.292034
H        5.437854   -0.508736    0.049029
H        4.145156   -2.468743   -0.230624
N       -0.136170   -1.194395    0.042801
N        0.156860    1.412496   -0.090451
C        0.204797    2.870111   -0.137601
H        0.552092    3.301166    0.814005
H        0.874739    3.224760   -0.934130
H       -0.795269    3.248214   -0.335036
H        2.467135    2.440945    0.255383
H        1.894053   -2.728697   -0.257068
C       -0.429971   -2.614394    0.056261
H       -0.145891   -3.113813   -0.883521
H        0.080300   -3.137602    0.878713
H       -1.504570   -2.760750    0.191302
Pd      -1.590534    0.360982   -0.008431
H       -2.502309    1.638917   -0.041313
C       -3.391318   -0.766984   -0.628612
C       -3.377800   -0.692979    0.751427
H       -3.014736   -1.642928   -1.149395
H       -3.990006   -0.082037   -1.220074
H       -2.989655   -1.508867    1.355229
H       -3.969593    0.048333    1.278200

30
Pd-M-s_014, G=-552.056949 a.u.
C       -0.864809    2.025794   -0.000194
H       -1.015872    3.106134   -0.000329
C       -1.910133    1.206126   -0.000281
H       -2.926997    1.598137   -0.000490
N        0.511784    1.570209    0.000001
N       -1.795470   -0.243236   -0.000125
C        1.193512    2.092829   -1.217392
H        1.156689    3.190387   -1.248893
H        2.240764    1.781837   -1.203069
H        0.708119    1.692732   -2.109723
C       -2.470297   -0.786795   -1.222287
H       -2.401859   -1.875226   -1.210143
H       -3.526241   -0.486490   -1.234040
H       -1.974525   -0.400116   -2.113887
C        1.193440    2.093251    1.217245
H        2.240733    1.782390    1.202974
H        1.156477    3.190813    1.248447
H        0.708117    1.693326    2.109691
C       -2.470875   -0.786495    1.221858
H       -3.526826   -0.486199    1.233039
H       -2.402415   -1.874928    1.210025
H       -1.975522   -0.399583    2.113591
Pd       0.312809   -0.710034    0.000370
H       -0.010751   -2.220765    0.000533
C        2.355214   -1.365459   -0.688503
C        2.355787   -1.365385    0.687577
H        2.747853   -0.523795   -1.252425
H        2.178848   -2.277957   -1.250085
H        2.749067   -0.523508    1.250740
H        2.179878   -2.277608    1.249752

36
Pd-M-s_015, G=-705.661918 a.u.
C       -2.888550   -1.067181   -0.082150
C       -1.584247   -0.558844   -0.016153
C       -1.383422    0.828023   -0.014083
C       -2.495058    1.679263   -0.083965
C       -3.786888    1.167881   -0.159089
C       -3.984774   -0.213299   -0.155900
H       -3.055228   -2.139092   -0.077713
H       -2.352991    2.754927   -0.077469
H       -4.632986    1.845257   -0.216150
H       -4.986795   -0.626708   -0.210245
C        0.121489    2.094350    1.401375
H        1.134633    2.493692    1.483222
H       -0.588034    2.925510    1.494214
H       -0.053079    1.388328    2.215830
C       -0.494131   -2.273893    1.339479
H        0.374633   -2.931436    1.388081
H       -0.477132   -1.585549    2.186169
H       -1.408780   -2.875823    1.386516
N       -0.029103    1.394378    0.093122
N       -0.442169   -1.492369    0.061018
C       -0.451331   -2.436349   -1.105084
H        0.422653   -3.084376   -1.039310
H       -1.356818   -3.052593   -1.101415
H       -0.410672   -1.863456   -2.032792
C        0.251458    2.338896   -1.022387
H       -0.415042    3.208991   -1.001985
H        1.278939    2.699398   -0.930104
H        0.131779    1.821681   -1.976561
Pd       1.392163   -0.368762    0.000224
H        2.213933   -1.679965   -0.024420
C        3.304117    0.459069   -0.876715
C        3.345429    0.641290    0.486335
H        2.986737    1.255636   -1.544129
H        3.786685   -0.392601   -1.345663
H        3.080937    1.595459    0.932908
H        3.861502   -0.063541    1.131755

14
Pd-M-s_016, G=-433.460599 a.u.
C       -2.584217   -0.379119    0.000054
H       -3.624935   -0.731662    0.000143
C       -2.276462    1.127841   -0.000050
H       -3.103352    1.852305   -0.000082
O       -1.652160   -1.169208    0.000023
O       -1.110095    1.480373   -0.000106
Pd       0.413279   -0.321727    0.000003
H        1.170752   -1.629552    0.000177
C        2.335900    0.506519   -0.693939
C        2.335715    0.506892    0.693976
H        2.036664    1.390615   -1.253395
H        2.853210   -0.268111   -1.253609
H        2.036343    1.391214    1.253002
H        2.852922   -0.267498    1.254074

20
Pd-M-s_017, G=-587.064833 a.u.
C       -2.606098    1.606187    0.000002
C       -1.397056    0.804386   -0.000008
C       -1.536935   -0.742893   -0.000007
C       -2.861515   -1.322935    0.000011
C       -3.931292   -0.489129    0.000024
C       -3.804288    0.973746    0.000020
H       -2.506317    2.686441   -0.000001
H       -2.952391   -2.403978    0.000013
H       -4.935736   -0.902600    0.000039
H       -4.722193    1.554326    0.000031
O       -0.253636    1.272063   -0.000019
O       -0.495080   -1.416743   -0.000021
Pd       1.394675   -0.332829   -0.000015
H        2.301322   -1.547504   -0.000048
C        3.192140    0.739641   -0.692961
C        3.192167    0.739515    0.693051
H        2.780351    1.577443   -1.251547
H        3.803242    0.037637   -1.253404
H        2.780387    1.577255    1.251737
H        3.803261    0.037439    1.253409

22
Pd-M-s_018, G=-626.009103 a.u.
C       -3.768807   -1.024347    0.000254
C       -2.446698   -1.463674    0.000171
C       -1.228085   -0.752905    0.000017
C       -4.277595    0.272464    0.000199
C       -1.084063    0.723387   -0.000161
C       -3.536298    1.457822    0.000036
C       -2.161073    1.647081   -0.000117
H       -4.510768   -1.821034    0.000383
H       -5.359807    0.373769    0.000293
H       -4.121459    2.376027    0.000022
H       -2.293642   -2.540317    0.000246
H       -1.812536    2.677331   -0.000238
O       -0.137243   -1.452856    0.000048
O        0.111460    1.190368   -0.000367
Pd       1.602095   -0.352751   -0.000271
H        2.544982   -1.575046   -0.000220
C        3.292968    0.835015   -0.692481
C        3.292526    0.834413    0.693960
H        2.827024    1.646083   -1.245985
H        3.956787    0.185034   -1.254013
H        2.826167    1.645061    1.247731
H        3.955898    0.183995    1.255514

22
Pd-M-s_019, G=-513.213625 a.u.
C        2.332792    0.521186   -0.175349
H        3.410130    0.487385   -0.284105
C        1.635595    1.655116   -0.176126
H        2.103619    2.627073   -0.281933
O        1.686351   -0.706375   -0.109056
C       -0.365390    2.876314    0.296574
H       -0.034581    3.681307   -0.365812
H       -1.440912    2.737033    0.189958
H       -0.111343    3.103769    1.335677
C        2.509424   -1.832465    0.303122
H        3.392511   -1.876913   -0.339452
H        2.794916   -1.715416    1.351526
H        1.901182   -2.723844    0.164943
O        0.254241    1.633926   -0.108596
Pd      -0.480001   -0.536868   -0.031988
H       -0.756062   -2.028691    0.000890
C       -2.543109   -0.383166    0.691008
C       -2.564235   -0.415671   -0.697804
H       -2.570831    0.559386    1.232991
H       -2.762896   -1.272852    1.274196
H       -2.600852    0.500901   -1.282560
H       -2.800050   -1.331511   -1.232180

24
Pd-M-s_020, G=-664.423930 a.u.
C       -1.936051   -0.231424    0.000089
C       -3.148774   -0.854091    0.000259
C       -2.904530   -2.267502    0.000112
C       -1.564155   -2.449107   -0.000137
O       -0.936069   -1.205999   -0.000150
H       -4.113220   -0.366435    0.000454
H       -3.650842   -3.049295    0.000182
H       -0.905458   -3.302078   -0.000301
C       -1.501105    1.139129    0.000033
C       -2.144405    2.342960    0.000104
O       -0.127294    1.359499   -0.000137
C       -1.135041    3.359523   -0.000027
H       -3.214456    2.494127    0.000224
C        0.065603    2.732177   -0.000172
H       -1.295784    4.428274   -0.000023
H        1.091933    3.062535   -0.000321
Pd       1.163845   -0.567491   -0.000120
H        1.785597   -1.947998   -0.000161
C        3.149955    0.047203   -0.694608
C        3.149639    0.047110    0.695365
H        2.958438    0.957717   -1.258451
H        3.584865   -0.776707   -1.253470
H        2.957838    0.957484    1.259338
H        3.584308   -0.776927    1.254226

26
Pd-M-s_021, G=-740.636505 a.u.
C       -0.922926   -2.782366    0.000019
C       -2.264178   -2.624902   -0.000036
C       -2.551141   -1.200351   -0.000029
C       -1.296782   -0.597966    0.000025
C       -3.701515   -0.374572   -0.000072
C       -1.155357    0.766970    0.000025
C       -2.274867    1.597863   -0.000010
C       -3.563823    1.011114   -0.000058
C       -1.717390    2.937756    0.000009
H       -2.262012    3.871979   -0.000005
C       -0.370297    2.820537    0.000043
H       -4.691169   -0.818997   -0.000113
H       -0.259267   -3.631785    0.000046
H       -2.982215   -3.433702   -0.000070
H       -4.447750    1.640180   -0.000086
H        0.440274    3.531854    0.000063
O       -0.278252   -1.524459    0.000067
O        0.022313    1.470267    0.000046
Pd       1.663650   -0.398873    0.000046
H        2.519606   -1.641759   -0.000018
C        3.479773    0.604292   -0.695663
C        3.479799    0.604466    0.695379
H        3.102144    1.455783   -1.257821
H        4.074992   -0.112685   -1.254544
H        3.102195    1.456140    1.257277
H        4.075013   -0.112346    1.254476

28
Pd-M-s_022, G=-666.825913 a.u.
C       -2.550926    1.621829   -0.000039
C       -1.435579    0.789147    0.000116
C       -1.605674   -0.607020    0.000038
C       -2.884489   -1.154453   -0.000200
C       -4.000676   -0.312137   -0.000360
C       -3.834607    1.067648   -0.000278
H       -2.436549    2.698607    0.000025
H       -3.028137   -2.227483   -0.000266
H       -4.993875   -0.748412   -0.000549
H       -4.696565    1.726379   -0.000399
O       -0.124700    1.264954    0.000362
O       -0.444949   -1.390606    0.000229
C       -0.594499   -2.833965    0.000359
H        0.414517   -3.238548    0.000610
H       -1.128174   -3.147406    0.900795
H       -1.127812   -3.147619   -0.900218
C        0.075805    2.691395    0.000484
H        1.154314    2.846109    0.000676
H       -0.360205    3.135067   -0.898761
H       -0.360497    3.134942    0.899649
Pd       1.453079   -0.355587    0.000005
H        2.341393   -1.587243   -0.000211
C        3.278611    0.629709   -0.695485
C        3.278997    0.629616    0.694621
H        2.922978    1.488641   -1.260277
H        3.863997   -0.094895   -1.254099
H        2.923684    1.488494    1.259695
H        3.864688   -0.095043    1.252845

24
Pd-M-s_023, G=-1121.667956 a.u.
C        3.269933    1.324483    0.000010
C        1.823654    1.100768    0.000010
C        2.130535   -0.380833   -0.000002
C        3.547377   -0.026029   -0.000006
H        4.460210   -0.609331   -0.000015
H        3.883823    2.217455    0.000017
P        0.922599   -1.537784    0.000013
P        0.258266    1.699030    0.000011
C        1.513988   -3.276958   -0.000022
H        1.136232   -3.791178    0.888748
H        1.136272   -3.791129   -0.888839
H        2.606741   -3.303169    0.000002
C        0.255173    3.548693    0.000063
H       -0.269138    3.916736   -0.887454
H       -0.269121    3.916683    0.887611
H        1.276196    3.938898    0.000065
Pd      -1.147839   -0.453652   -0.000013
H       -1.736427   -1.888512   -0.000086
C       -3.252300    0.248897    0.684934
C       -3.252076    0.249465   -0.684950
H       -3.040698    1.152069    1.250834
H       -3.637160   -0.597159    1.246796
H       -3.040308    1.153138   -1.249986
H       -3.636732   -0.596109   -1.247677

30
Pd-M-s_024, G=-1125.353404 a.u.
C       -0.251338    2.416088   -0.001210
H       -0.057242    3.489503   -0.001918
C       -1.507365    1.952745   -0.001021
H       -2.356981    2.637042   -0.001527
P        1.179115    1.265907    0.000002
P       -1.855951    0.153109   -0.000078
C       -2.938888   -0.123719   -1.459252
H       -3.269940   -1.166268   -1.464507
H       -3.814895    0.532487   -1.422152
H       -2.380638    0.069024   -2.379126
C       -2.941382   -0.121762    1.457557
H       -3.817116    0.534675    1.418121
H       -3.272765   -1.164203    1.463486
H       -2.384695    0.071917    2.378183
C        2.183837    1.802296   -1.451515
H        2.418255    2.870548   -1.396801
H        3.121868    1.238469   -1.471210
H        1.638123    1.600396   -2.377295
C        2.182337    1.804074    1.451929
H        3.120777    1.240983    1.472835
H        2.415970    2.872463    1.396556
H        1.636024    1.602509    2.377417
Pd       0.171753   -0.933378    0.000846
H       -0.794952   -2.202558    0.001196
C        2.280749   -1.893125   -0.001279
C        1.386310   -2.936118    0.000096
H        2.740364   -1.556894    0.924009
H        2.737990   -1.557391   -0.927933
H        1.104184   -3.432492    0.923389
H        1.102032   -3.432937   -0.922300

36
Pd-M-s_025, G=-1278.964305 a.u.
C        3.104013   -1.073956    0.001883
C        1.806720   -0.538478    0.000730
C        1.629486    0.859378   -0.000133
C        2.756792    1.694773    0.000025
C        4.041485    1.153419    0.001121
C        4.215512   -0.232732    0.002138
H        3.255721   -2.149996    0.002604
H        2.639074    2.775025   -0.000672
H        4.905283    1.811232    0.001234
H        5.214746   -0.657341    0.003094
C       -0.134980    2.686786   -1.454262
H       -1.097419    3.207817   -1.470048
H        0.665766    3.431982   -1.412871
H       -0.037157    2.109394   -2.377737
C        0.535048   -2.747000   -1.460306
H       -0.271402   -3.485777   -1.460729
H        0.468914   -2.157889   -2.378817
H        1.499278   -3.264712   -1.434502
C        0.533271   -2.749284    1.457671
H       -0.273365   -3.487858    1.455908
H        1.497367   -3.267266    1.432201
H        0.466152   -2.161667    2.377065
C       -0.134342    2.688803    1.451362
H        0.665782    3.434554    1.407932
H       -1.097143    3.209134    1.467583
H       -0.034884    2.112805    2.375524
P       -0.078328    1.551985   -0.000688
P        0.336649   -1.646767   -0.000571
Pd      -1.557041   -0.348794   -0.000221
H       -2.241616   -1.793220   -0.000177
C       -3.375633    1.085611    0.003141
C       -3.892652   -0.187424    0.001828
H       -3.288547    1.648358   -0.922139
H       -3.287235    1.646112    0.929647
H       -4.204765   -0.665726   -0.921277
H       -4.203774   -0.668104    0.924039

14
Pd-M-s_026, G=-1079.413260 a.u.
C       -2.267016    1.190030    0.000019
C       -2.592109   -0.229137   -0.000028
S       -0.749527    1.817201    0.000050
S       -1.511011   -1.471571   -0.000030
H       -3.112182    1.879524    0.000035
H       -3.650634   -0.493695   -0.000062
Pd       0.599750   -0.369019    0.000012
H        1.248822   -1.768157   -0.000033
C        2.681365    0.371027   -0.686016
C        2.681565    0.370697    0.685921
H        2.445086    1.270192   -1.250468
H        3.090200   -0.463882   -1.248518
H        2.445432    1.269579    1.250885
H        3.090565   -0.464484    1.247897

20
Pd-M-s_027, G=-1233.016051 a.u.
C       -1.711985   -0.677238   -0.000035
C       -1.585189    0.813630    0.000019
C       -2.791967    1.595196    0.000236
C       -4.013101    0.988874    0.000333
C       -4.131006   -0.449301    0.000247
C       -3.026006   -1.250815    0.000073
H       -2.700135    2.675937    0.000303
H       -4.917391    1.589551    0.000480
H       -5.121215   -0.894581    0.000335
H       -3.117613   -2.331860    0.000025
S       -0.393700   -1.721336   -0.000230
S       -0.107115    1.596594   -0.000188
Pd       1.511822   -0.334491   -0.000170
H        2.363476   -1.629395   -0.000110
C        3.449755    0.730827   -0.684859
C        3.450814    0.728462    0.685881
H        3.073156    1.581719   -1.247637
H        3.982080   -0.029879   -1.248957
H        3.074912    1.577303    1.252218
H        3.984049   -0.034153    1.246515

22
Pd-M-s_028, G=-1271.964340 a.u.
C        4.043586   -1.010384   -0.000072
C        2.707956   -1.414429   -0.000048
C        1.492468   -0.699069    0.000004
C        4.570863    0.276862   -0.000043
C        1.368988    0.755134    0.000023
C        3.841292    1.466810    0.000014
C        2.463237    1.655475    0.000042
H        4.766016   -1.823854   -0.000113
H        5.654513    0.365217   -0.000065
H        4.426781    2.383900    0.000034
H        2.569958   -2.493507   -0.000073
H        2.154293    2.697889    0.000078
S        0.090474   -1.735543    0.000053
S       -0.181313    1.516524    0.000030
Pd      -1.757297   -0.335638    0.000016
H       -2.651269   -1.632793    0.000016
C       -3.575530    0.814727    0.687972
C       -3.575453    0.814717   -0.688151
H       -3.169277    1.651439    1.249003
H       -4.158680    0.092447    1.250086
H       -3.169132    1.651422   -1.249144
H       -4.158538    0.092432   -1.250325

22
Pd-M-s_029, G=-1159.204757 a.u.
C        1.617637    1.834695   -0.302069
C        2.381698    0.739849   -0.289383
S       -0.157864    1.828408   -0.450262
S        1.760436   -0.931084   -0.420274
C       -0.633824    2.867318    0.990530
H       -0.163196    3.847903    0.888583
H       -1.718171    2.990718    0.942136
H       -0.344218    2.395010    1.929942
C        2.509221   -1.713259    1.067798
H        2.174782   -1.219887    1.980235
H        2.189976   -2.757332    1.057239
H        3.596012   -1.661988    0.969549
H        2.076982    2.820976   -0.303103
H        3.466871    0.817973   -0.294403
Pd      -0.586655   -0.653032   -0.071432
H       -0.660481   -2.186741    0.104358
C       -2.712572   -0.604859    0.743576
C       -2.801021   -0.860438   -0.604304
H       -2.829022    0.402530    1.133931
H       -2.745508   -1.411371    1.470600
H       -2.965113   -0.060652   -1.322331
H       -2.900788   -1.874703   -0.979171

28
Pd-M-s_030, G=-1312.817170 a.u.
C        1.612086   -0.812177   -0.171930
C        1.760498    0.584679   -0.207553
C        3.034498    1.147885   -0.353355
C        4.159990    0.328060   -0.427444
C        4.015983   -1.059581   -0.389135
C        2.747072   -1.626853   -0.277395
H        3.143698    2.226538   -0.418894
H        5.143190    0.774794   -0.536117
H        4.886602   -1.702951   -0.468037
H        2.632659   -2.706662   -0.283091
S        0.008556   -1.628969   -0.058611
S        0.366863    1.735284   -0.160682
C        0.000539   -2.182157    1.697752
H        0.059236   -1.332815    2.379981
H       -0.934252   -2.725945    1.854063
H        0.840171   -2.860943    1.859251
C        0.473900    2.403203    1.553813
H        1.426772    2.925944    1.657725
H       -0.349520    3.112430    1.661578
H        0.389251    1.607527    2.294317
Pd      -1.559670    0.340412   -0.174790
H       -2.395346    1.646057   -0.238427
C       -3.432789   -0.596571   -1.100391
C       -3.513941   -0.756847    0.261411
H       -3.031753   -1.381181   -1.737227
H       -3.929923    0.228669   -1.601077
H       -3.208365   -1.685998    0.734828
H       -4.081328   -0.063290    0.875528

14
Pd-M-t_031, G=-843.043548 a.u.
C        2.675085    0.280775    0.000245
H        3.744208    0.111513    0.000442
C        2.131468    1.487750    0.000053
H        2.674127    2.424778    0.000070
F        0.776511    1.669281   -0.000204
Cl       1.729428   -1.201387    0.000206
Pd      -0.618296   -0.283304   -0.000276
H       -1.284310   -1.634390   -0.000263
C       -2.591438    0.420360    0.695129
C       -2.591919    0.420561   -0.694031
H       -2.350795    1.321517    1.256241
H       -3.058547   -0.385230    1.255488
H       -2.351700    1.321962   -1.254935
H       -3.059411   -0.384802   -1.254396

14
Pd-M-t_032, G=-781.312910 a.u.
C        2.504525    0.310444   -0.000029
H        3.589841    0.232330   -0.000044
C        1.996254    1.538646   -0.000061
H        2.509182    2.490066   -0.000097
F        0.612817    1.727321   -0.000040
S        1.640622   -1.228807    0.000043
Pd      -0.506093   -0.326596    0.000008
H       -1.000549   -1.766183    0.000053
C       -2.511750    0.432548    0.688292
C       -2.511870    0.432145   -0.688300
H       -2.268473    1.331641    1.249479
H       -2.954547   -0.381215    1.254328
H       -2.268700    1.330988   -1.249926
H       -2.954713   -0.381894   -1.253911

18
Pd-M-t_033, G=-820.948110 a.u.
C       -2.295218    0.968746   -0.117348
H       -3.373401    1.084489   -0.179941
C       -1.545437    2.024457    0.172661
H       -1.889127    3.032479    0.370373
F       -0.180004    1.939988    0.250554
S       -1.647057   -0.635456   -0.557173
C       -2.343473   -1.700035    0.776797
H       -1.982798   -2.711681    0.578716
H       -2.017608   -1.360700    1.759822
H       -3.432296   -1.678024    0.694117
Pd       0.683694   -0.256190   -0.091960
H        0.979022   -1.722859   -0.315534
C        2.892911    0.075250   -0.495543
C        2.724798   -0.072644    0.862537
H        2.903691    1.060218   -0.958135
H        3.214090   -0.754883   -1.118522
H        2.607762    0.792782    1.511876
H        2.912195   -1.024298    1.352554

18
Pd-M-t_034, G=-452.897465 a.u.
C        2.313637    0.611192   -0.000155
H        3.405729    0.635250   -0.000310
C        1.544968    1.895733   -0.000053
H        2.103760    2.841888   -0.000082
N        1.652852   -0.487653   -0.000033
O        0.319500    1.894532    0.000058
C        2.349811   -1.771349   -0.000084
H        2.032194   -2.333748    0.883452
H        2.031996   -2.333794   -0.883520
H        3.436986   -1.647518   -0.000209
Pd      -0.472779   -0.258611    0.000138
H       -0.784470   -1.747780    0.000144
C       -2.589920    0.015427    0.688883
C       -2.589671    0.015278   -0.689406
H       -2.534163    0.946358    1.249150
H       -2.854932   -0.875570    1.251140
H       -2.533761    0.946293   -1.249521
H       -2.854413   -0.875644   -1.251907

22
Pd-M-t_035, G=-758.922748 a.u.
C       -2.056121    1.353268   -0.000034
H       -3.027245    1.841202   -0.000048
C       -0.853939    2.185115   -0.000021
H       -0.987009    3.270970   -0.000025
N        0.330054    1.676107    0.000006
C       -3.381755   -1.269520    0.000002
H       -3.407788   -1.911380   -0.886939
H       -3.407831   -1.911301    0.886999
H       -4.247631   -0.602214   -0.000048
C        1.484924    2.564687    0.000044
H        2.096602    2.362952    0.886227
H        2.096703    2.362909   -0.886060
H        1.196769    3.622059    0.000002
P       -1.828834   -0.304661   -0.000001
Pd       0.446891   -0.598088    0.000013
H        0.298615   -2.136621    0.000012
C        2.653951   -0.968354   -0.683487
C        2.653969   -0.968464    0.683405
H        2.889113   -0.070554   -1.249314
H        2.584737   -1.894136   -1.247604
H        2.889150   -0.070746    1.249355
H        2.584769   -1.894328    1.247389

18
Pd-M-t_036, G=-775.865433 a.u.
C       -1.967728    1.551947    0.000268
H       -2.758806    2.302109    0.000498
C       -2.396655    0.150360    0.000321
H       -3.469704   -0.055651    0.000605
N       -1.546860   -0.816958    0.000048
C       -2.029196   -2.196841    0.000097
H       -1.627646   -2.703470   -0.883136
H       -1.627285   -2.703536    0.883129
H       -3.122363   -2.248032    0.000320
S       -0.404065    2.037056   -0.000127
Pd       0.529920   -0.356810   -0.000269
H        0.910503   -1.850733   -0.000234
C        2.660124   -0.019108   -0.687510
C        2.659694   -0.019430    0.688583
H        2.601248    0.909122   -1.250807
H        2.926869   -0.910061   -1.248720
H        2.600382    0.908442    1.252425
H        2.926109   -0.910717    1.249415

18
Pd-M-t_037, G=-838.080985 a.u.
C       -2.063279    1.499912    0.006858
H       -2.774527    2.308930   -0.012873
C       -2.324209    0.173502   -0.013878
H       -3.386670   -0.087912   -0.011920
N       -1.446282   -0.858461   -0.056159
C       -1.982760   -2.209861    0.037570
H       -1.488757   -2.870772   -0.681971
H       -1.845112   -2.642677    1.038908
H       -3.059587   -2.216875   -0.184303
Cl      -0.365217    2.042599    0.012345
Pd       0.525416   -0.400061   -0.006788
H        0.847915   -1.896960    0.024647
C        2.608179    0.011603   -0.682291
C        2.593308    0.014228    0.699239
H        2.541341    0.937939   -1.246754
H        2.923203   -0.864832   -1.240019
H        2.517391    0.943244    1.258099
H        2.900894   -0.858551    1.266679

18
Pd-M-t_038, G=-477.708540 a.u.
C       -1.650156    1.858008    0.032888
H       -2.100702    2.836575    0.020054
C       -2.209628    0.636875   -0.013918
H       -3.301284    0.600145    0.007348
N       -1.536443   -0.548155   -0.119112
C       -2.292814   -1.774173    0.069632
H       -1.825970   -2.591580   -0.487105
H       -2.359100   -2.082024    1.125511
H       -3.320364   -1.655688   -0.306796
F       -0.239041    1.922498    0.018434
Pd       0.456144   -0.297459   -0.017329
H        0.667879   -1.805804    0.041987
C        2.559380    0.030942   -0.658303
C        2.514982    0.030449    0.723148
H        2.527416    0.962021   -1.219235
H        2.861208   -0.851489   -1.214087
H        2.452781    0.962203    1.280562
H        2.791378   -0.849247    1.296077

26
Pd-M-t_039, G=-512.373143 a.u.
C       -0.745382    2.060562   -0.068311
H       -0.849668    3.151433   -0.082049
C       -1.877423    1.311334   -0.031506
H       -2.885139    1.712259   -0.086356
N        0.501529    1.537830   -0.115271
N       -1.753106   -0.148431    0.015968
C        1.625920    2.422751    0.071041
H        2.501512    2.066686   -0.489655
H        1.405052    3.437842   -0.296983
H        1.940128    2.526516    1.126476
C       -2.429953   -0.764248   -1.156289
H       -2.341653   -1.852393   -1.113731
H       -3.494473   -0.485202   -1.160374
H       -1.962977   -0.393633   -2.070077
C       -2.353902   -0.681174    1.268487
H       -3.420422   -0.414000    1.313421
H       -2.249924   -1.768774    1.301618
H       -1.842390   -0.236901    2.123563
Pd       0.372411   -0.563331   -0.010102
H        0.124732   -2.133943    0.035123
C        2.426307   -1.011336   -0.685200
C        2.439533   -0.918767    0.692519
H        2.689338   -0.158945   -1.304899
H        2.384705   -1.975731   -1.180790
H        2.718978    0.006293    1.187653
H        2.401754   -1.808807    1.312436

22
Pd-M-t_040, G=-492.963087 a.u.
C        1.434144    1.813803   -0.289198
H        1.809545    2.807778   -0.497588
C        2.170963    0.697311   -0.116728
H        3.256325    0.787595   -0.198178
N        1.657901   -0.538311    0.172562
C        2.567634   -1.670162    0.135025
H        2.196252   -2.469867    0.781792
H        2.696805   -2.089894   -0.876023
H        3.563553   -1.376687    0.501487
O        0.025759    1.676608   -0.302011
C       -0.652738    2.721466    0.396060
H       -0.402818    3.690682   -0.054456
H       -1.725542    2.546332    0.285496
H       -0.377103    2.732692    1.457392
Pd      -0.344884   -0.570906    0.011647
H       -0.349741   -2.103154    0.112825
C       -2.496346   -0.526145    0.590227
C       -2.406870   -0.635433   -0.785288
H       -2.649588    0.437143    1.070218
H       -2.665507   -1.397639    1.214838
H       -2.482167    0.241073   -1.424054
H       -2.517425   -1.594119   -1.281942

26
Pd-M-t_041, G=-799.022780 a.u.
C        0.261038   -2.366721   -0.000650
H        0.573823   -3.417146   -0.000995
C       -1.089117   -2.094275   -0.000512
H       -1.814804   -2.901611   -0.000896
N        1.261690   -1.468092   -0.000444
C        2.635560   -1.947761   -0.000092
H        3.179712   -1.595284    0.884886
H        2.663437   -3.047445   -0.001032
H        3.180600   -1.593729   -0.883885
C       -2.655853   -0.051105    1.434284
H       -2.996733    0.990892    1.429684
H       -3.534690   -0.705488    1.399368
H       -2.115390   -0.239688    2.366222
C       -2.656382   -0.050414   -1.433421
H       -3.535134   -0.704915   -1.398571
H       -2.997400    0.991535   -1.428121
H       -2.116221   -0.238405   -2.365654
P       -1.522759   -0.380167    0.000143
Pd       0.778474    0.525046    0.000324
H        2.329699    0.865515    0.000278
C        0.404481    2.625631   -0.689574
C        0.406557    2.626842    0.688004
H       -0.524807    2.590544   -1.250426
H        1.294234    2.892193   -1.250543
H       -0.521679    2.592695    1.250660
H        1.297395    2.894175    1.246867

22
Pd-M-t_042, G=-815.965420 a.u.
C        1.986019    1.322374   -0.457749
H        2.719760    2.069733   -0.732152
C        2.329434    0.027128   -0.180437
H        3.397536   -0.216234   -0.191026
N        1.493745   -0.992249    0.096477
C        2.057181   -2.302741    0.383498
H        1.760438   -2.653990    1.379622
H        1.719624   -3.050770   -0.345010
H        3.155727   -2.269467    0.351026
S        0.283465    1.764719   -0.530726
C       -0.006718    2.663307    1.058834
H        0.586192    3.581230    1.058065
H       -1.068343    2.924391    1.115311
H        0.274605    2.036251    1.906798
Pd      -0.498395   -0.596739    0.001662
H       -0.790150   -2.088827    0.338932
C       -2.614075   -0.131704    0.551841
C       -2.578523   -0.431817   -0.793886
H       -2.605477    0.898852    0.896051
H       -2.896297   -0.878517    1.287144
H       -2.530764    0.352964   -1.543382
H       -2.828258   -1.424688   -1.154155

22
Pd-M-t_043, G=-877.738090 a.u.
C       -1.727409    1.821294   -0.000344
H       -2.326144    2.723445   -0.000560
C       -2.244816    0.599496   -0.000357
H       -3.331582    0.507117   -0.000597
N       -1.520573   -0.659711   -0.000076
C       -1.923784   -1.429087   -1.226867
H       -1.430473   -2.401550   -1.212511
H       -3.011541   -1.572811   -1.239316
H       -1.620222   -0.876492   -2.117368
C       -1.924388   -1.428886    1.226644
H       -1.431057   -2.401345    1.212698
H       -1.621274   -0.876138    2.117203
H       -3.012149   -1.572621    1.238581
Cl      -0.002249    2.156507    0.000031
Pd       0.643571   -0.370429    0.000334
H        0.847737   -1.880822    0.000572
C        2.780709   -0.254335   -0.689703
C        2.781195   -0.253614    0.688660
H        2.817268    0.674475   -1.254375
H        2.964616   -1.166257   -1.250582
H        2.818243    0.675817    1.252275
H        2.965493   -1.164925    1.250407

22
Pd-M-t_044, G=-517.373330 a.u.
C        1.426871    2.012609    0.000066
H        1.822330    3.019779    0.000105
C        2.120458    0.884045    0.000037
H        3.208056    0.938061    0.000043
N        1.536495   -0.447507   -0.000026
C        2.000593   -1.178360    1.225846
H        1.588515   -2.188319    1.212849
H        3.096482   -1.232589    1.237844
H        1.653661   -0.651825    2.116230
C        2.000352   -1.178094   -1.226154
H        1.588283   -2.188060   -1.213297
H        1.653246   -0.651362   -2.116354
H        3.096237   -1.232320   -1.238383
F        0.053378    2.003046    0.000031
Pd      -0.628179   -0.241512    0.000078
H       -0.838124   -1.741023    0.000412
C       -2.753856   -0.072282    0.689103
C       -2.753774   -0.072142   -0.689335
H       -2.755894    0.859489    1.251217
H       -2.970369   -0.975923    1.252006
H       -2.755680    0.859750   -1.251249
H       -2.970239   -0.975647   -1.252469

22
Pd-M-t_045, G=-492.986883 a.u.
C       -0.950097    2.052467    0.000047
H       -1.228865    3.114996    0.000074
C       -1.942264    1.131215    0.000038
H       -3.002704    1.371362    0.000053
O        0.334623    1.795636    0.000023
N       -1.593328   -0.296678    0.000013
C       -2.132423   -0.965286   -1.213660
H       -1.716598   -0.483114   -2.099513
H       -1.860727   -2.023893   -1.209184
H       -3.228353   -0.870491   -1.237344
C       -2.132305   -0.965306    1.213727
H       -1.716406   -0.483139    2.099548
H       -3.228234   -0.870525    1.237511
H       -1.860597   -2.023911    1.209215
Pd       0.559436   -0.296487   -0.000054
H        0.680270   -1.865302   -0.000166
C        2.652151   -0.131565   -0.689430
C        2.652113   -0.131802    0.689561
H        2.630969    0.804674   -1.240014
H        2.879816   -1.031358   -1.252450
H        2.630884    0.804229    1.240499
H        2.879764   -1.031799    1.252257

26
Pd-M-t_046, G=-532.641544 a.u.
C       -1.045459    2.030111   -0.095013
H       -1.283143    3.088471   -0.142035
C       -1.986585    1.089397   -0.049463
H       -3.037688    1.368206   -0.068113
O        0.291913    1.713558   -0.115371
N       -1.697625   -0.336690    0.014553
C       -2.311658   -1.014799   -1.172759
H       -1.872241   -0.613244   -2.087072
H       -2.118709   -2.086876   -1.112686
H       -3.395086   -0.839799   -1.183312
C        1.210883    2.809368    0.099849
H        1.013957    3.601556   -0.627815
H        1.112014    3.188660    1.120782
H        2.211450    2.408493   -0.058345
C       -2.287113   -0.900616    1.271833
H       -2.093780   -1.973769    1.308041
H       -1.830218   -0.415883    2.135860
H       -3.370317   -0.724663    1.287741
Pd       0.454773   -0.565154    0.002668
H        0.329520   -2.081827    0.066391
C        2.554591   -0.916469   -0.704644
C        2.575476   -0.870494    0.671809
H        2.773589   -0.035779   -1.304193
H        2.537458   -1.864044   -1.235148
H        2.814823    0.047385    1.203847
H        2.576078   -1.780427    1.264747

30
Pd-M-t_047, G=-838.708619 a.u.
C        0.566884    2.233623   -0.106323
H        0.523637    3.323744   -0.168004
C        1.736130    1.590782   -0.103986
H        2.660416    2.163454   -0.163803
N       -0.733010    1.584386   -0.019397
P        1.784082   -0.223503   -0.003890
C       -1.405094    2.064990    1.222882
H       -1.489790    3.160580    1.228717
H       -2.409422    1.639528    1.273621
H       -0.831971    1.744027    2.094762
C       -1.537919    1.985007   -1.208339
H       -2.535963    1.548755   -1.125992
H       -1.638831    3.077597   -1.269932
H       -1.054969    1.617261   -2.115853
C        2.804621   -0.637483    1.467323
H        2.906242   -1.724533    1.538166
H        3.800260   -0.188627    1.385321
H        2.316722   -0.273200    2.375021
C        2.772512   -0.792852   -1.444540
H        3.768900   -0.338317   -1.433050
H        2.874348   -1.881287   -1.401291
H        2.263526   -0.527060   -2.374571
Pd      -0.449109   -0.722120    0.035698
H       -0.000535   -2.206523    0.077287
C       -2.636309   -1.427506    0.653653
C       -2.545018   -1.597338   -0.693999
H       -3.099663   -0.543344    1.082538
H       -2.401870   -2.234108    1.342647
H       -2.920053   -0.849211   -1.387668
H       -2.236976   -2.544694   -1.125917

22
Pd-M-t_048, G=-815.973279 a.u.
C       -1.435311    1.952487   -0.000046
H       -1.956887    2.908999   -0.000079
C       -2.178806    0.838907   -0.000085
H       -3.269036    0.855211   -0.000143
N       -1.592642   -0.503707    0.000036
C       -2.050652   -1.232519   -1.216430
H       -1.646555   -2.246407   -1.210792
H       -3.149869   -1.275126   -1.237706
H       -1.696483   -0.702199   -2.101830
C       -2.050271   -1.232103    1.216904
H       -1.646171   -2.245991    1.211501
H       -1.695841   -0.701463    2.102007
H       -3.149481   -1.274710    1.238523
S        0.314764    2.024789    0.000062
Pd       0.576726   -0.399947   -0.000174
H        0.665692   -1.992580   -0.000422
C        2.685744   -0.360721   -0.689950
C        2.685494   -0.361142    0.690393
H        2.768467    0.566944   -1.247997
H        2.827149   -1.280381   -1.248725
H        2.768009    0.566229    1.248960
H        2.826694   -1.281095    1.248736

26
Pd-M-t_049, G=-855.628847 a.u.
C       -1.296185    1.960743   -0.330062
H       -1.691137    2.965807   -0.452096
C       -2.120985    0.941070   -0.100503
H       -3.196817    1.112208   -0.040848
N       -1.722883   -0.448069    0.079667
C       -2.348397   -1.265249   -1.014252
H       -2.104410   -2.316046   -0.855411
H       -3.438493   -1.137641   -1.002200
H       -1.956479   -0.939461   -1.978990
C       -2.248847   -0.912059    1.406469
H       -2.002691   -1.966579    1.535006
H       -1.785802   -0.329082    2.204109
H       -3.338253   -0.782951    1.446016
S        0.456520    1.769865   -0.582458
C        1.136066    2.829530    0.758761
H        0.846347    2.455308    1.741462
H        2.223034    2.813641    0.649419
H        0.781481    3.852749    0.615058
Pd       0.442875   -0.687153    0.021877
H        0.262413   -2.191064    0.338725
C        2.487356   -1.286384   -0.719178
C        2.590055   -1.006112    0.625204
H        2.727366   -0.539699   -1.471761
H        2.373859   -2.307344   -1.071350
H        2.924599   -0.032287    0.972778
H        2.564227   -1.799077    1.366757

18
Pd-M-t_050, G=-739.508110 a.u.
C       -1.059351    2.199940   -0.000337
H       -1.325829    3.266115   -0.000591
C       -2.147135    1.217560   -0.000457
H       -3.178479    1.561318   -0.000797
O        0.140981    1.891985    0.000031
P       -1.664881   -0.389510   -0.000043
C       -3.055639   -1.569709   -0.000205
H       -4.014561   -1.045350   -0.000593
H       -2.979266   -2.210742   -0.885917
H       -2.979781   -2.210369    0.885822
Pd       0.633822   -0.332308    0.000451
H        0.799111   -1.854223    0.000582
C        2.851220   -0.166490   -0.685202
C        2.851702   -0.164402    0.683624
H        2.818195    0.764434   -1.247320
H        3.042684   -1.075859   -1.248364
H        2.819102    0.768259    1.242880
H        3.043581   -1.072047    1.249431

14
Pd-M-t_051, G=-756.442058 a.u.
C       -1.874752    1.597833    0.000012
H       -2.500128    2.501401   -0.000000
C       -2.565237    0.269807    0.000019
H       -3.655726    0.257018    0.000068
O       -0.653141    1.689182   -0.000002
S       -1.743185   -1.144140   -0.000103
Pd       0.505534   -0.297313    0.000070
H        1.089730   -1.700558    0.000127
C        2.575957    0.379199   -0.687517
C        2.576078    0.379168    0.687282
H        2.338005    1.280648   -1.248490
H        2.989456   -0.452982   -1.250828
H        2.338241    1.280624    1.248291
H        2.989667   -0.453019    1.250520

14
Pd-M-t_052, G=-818.678907 a.u.
C       -2.490022    0.629959   -0.000147
H       -3.567776    0.667422   -0.000260
C       -1.601352    1.647056   -0.000094
H       -2.040683    2.654376   -0.000160
O       -0.299122    1.590760    0.000008
Cl      -1.840928   -1.050953   -0.000049
Pd       0.508208   -0.356030    0.000104
H        1.119433   -1.789436    0.000322
C        2.432489    0.381358   -0.694715
C        2.432063    0.382077    0.694412
H        2.158170    1.278286   -1.242865
H        2.923154   -0.408523   -1.254958
H        2.157450    1.279748    1.241197
H        2.922387   -0.407077    1.255982

14
Pd-M-t_053, G=-458.299111 a.u.
C       -2.562874    0.022983    0.000106
H       -3.602724   -0.258818    0.000188
C       -1.952994    1.219711   -0.000009
H       -2.604206    2.102258   -0.000013
O       -0.656868    1.440137   -0.000120
F       -1.711788   -1.127796    0.000112
Pd       0.377882   -0.386121   -0.000077
H        1.147525   -1.746755   -0.000031
C        2.186834    0.534714   -0.697396
C        2.186647    0.534700    0.697735
H        1.828891    1.403350   -1.243185
H        2.767551   -0.192681   -1.256106
H        1.828547    1.403334    1.243426
H        2.767199   -0.192702    1.256607

18
Pd-M-t_054, G=-473.560059 a.u.
C        1.305714    1.856257    0.072375
H        1.686317    2.882400    0.136796
C        2.199345    0.863925   -0.113586
H        3.266387    0.956188   -0.271737
O        0.001637    1.706147    0.175857
O        1.675247   -0.454489   -0.296084
C        2.461027   -1.490390    0.308910
H        3.475029   -1.458690   -0.107213
H        2.505250   -1.358486    1.395740
H        1.988462   -2.439802    0.056514
Pd      -0.463743   -0.319949   -0.080787
H       -0.791498   -1.845958   -0.252259
C       -2.408487   -0.039475    0.817629
C       -2.532645    0.096987   -0.560257
H       -2.262677    0.836126    1.443716
H       -2.696057   -0.959657    1.316809
H       -2.484283    1.080613   -1.019242
H       -2.919555   -0.712183   -1.171530

22
Pd-M-t_055, G=-779.645147 a.u.
C        0.571903    2.278361    0.000036
H        0.636951    3.377784    0.000059
C        1.748054    1.562289    0.000029
H        2.714147    2.059941    0.000037
O       -0.631663    1.804902    0.000032
C        2.465958   -0.935894    1.439411
H        2.019162   -0.565742    2.365697
H        2.387381   -2.027364    1.419416
H        3.524306   -0.650790    1.416475
C        2.465929   -0.935832   -1.439465
H        2.019123   -0.565633   -2.365727
H        3.524280   -0.650737   -1.416531
H        2.387345   -2.027303   -1.419520
P        1.570211   -0.202214   -0.000003
Pd      -0.718678   -0.343150    0.000000
H       -0.658047   -1.910490   -0.000012
C       -2.953303   -0.282027    0.681142
C       -2.953299   -0.281830   -0.681166
H       -2.936230    0.650950    1.237696
H       -3.097182   -1.196891    1.248089
H       -2.936206    0.651314   -1.237439
H       -3.097170   -1.196524   -1.248390

18
Pd-M-t_056, G=-796.573281 a.u.
C        2.100688    1.204099   -0.126320
H        3.116903    1.551036   -0.273417
C        1.067941    2.028075    0.222603
H        1.316067    3.080302    0.427133
O       -0.187360    1.720776    0.334301
S        1.741450   -0.476822   -0.561886
C        2.355588   -1.462522    0.876196
H        1.924301   -1.089562    1.805883
H        2.069977   -2.504582    0.712212
H        3.444888   -1.378395    0.905322
Pd      -0.594982   -0.308130   -0.135569
H       -0.846096   -1.812181   -0.478110
C       -2.573199   -0.154761    0.891096
C       -2.776704    0.090482   -0.447407
H       -2.387987    0.664024    1.580399
H       -2.778920   -1.130030    1.322004
H       -2.752687    1.106093   -0.832835
H       -3.147488   -0.682028   -1.113665

18
Pd-M-t_057, G=-858.315028 a.u.
C        2.130827    1.446738    0.000042
H        2.862350    2.242618    0.000062
C        2.450125    0.156330   -0.000014
H        3.489791   -0.156512   -0.000035
O        1.525894   -0.862386   -0.000100
C        2.089616   -2.211605    0.000232
H        2.689893   -2.347068    0.902665
H        1.244194   -2.894850   -0.000095
H        2.690660   -2.347181   -0.901673
Cl       0.467944    2.017623    0.000052
Pd      -0.626322   -0.370711   -0.000135
H       -1.102377   -1.813175   -0.000278
C       -2.671686    0.031214    0.695418
C       -2.671905    0.031339   -0.694943
H       -2.580739    0.958067    1.257499
H       -3.012733   -0.836206    1.253646
H       -2.581158    0.958345   -1.256805
H       -3.013121   -0.835935   -1.253294

18
Pd-M-t_058, G=-497.945798 a.u.
C        1.783344    1.787822    0.018489
H        2.267742    2.752990    0.033281
C        2.362152    0.596028   -0.049139
H        3.439809    0.485105   -0.092194
O        1.617169   -0.566035   -0.102538
C        2.360495   -1.804487    0.101075
H        2.721215   -1.847191    1.131405
H        1.661658   -2.614172   -0.097150
H        3.189299   -1.839695   -0.609939
F        0.406045    1.874691    0.065512
Pd      -0.559543   -0.269015   -0.023353
H       -0.972009   -1.719449   -0.075211
C       -2.589059    0.054212    0.730782
C       -2.622991    0.098439   -0.658701
H       -2.498773    0.966035    1.318177
H       -2.902626   -0.835390    1.270188
H       -2.558838    1.045780   -1.190758
H       -2.963897   -0.755343   -1.237897

26
Pd-M-t_059, G=-819.296862 a.u.
C       -0.654064    2.300366   -0.000052
H       -0.664528    3.387998   -0.000078
C       -1.770781    1.561788   -0.000051
H       -2.729150    2.075035   -0.000084
O        0.598644    1.744678   -0.000034
C       -2.658649   -0.817929   -1.460786
H       -2.176678   -0.471382   -2.378501
H       -2.687817   -1.911565   -1.469890
H       -3.682816   -0.431909   -1.421664
C        1.704064    2.680434    0.000085
H        1.667376    3.300363   -0.899806
H        1.667659    3.299801    0.900376
H        2.613299    2.081235   -0.000257
C       -2.658589   -0.817831    1.460889
H       -2.687762   -1.911467    1.470063
H       -2.176578   -0.471229    2.378562
H       -3.682756   -0.431808    1.421784
P       -1.702651   -0.246014    0.000012
Pd       0.576447   -0.608897   -0.000030
H        0.230162   -2.099494   -0.000056
C        2.779183   -1.127405   -0.681385
C        2.779077   -1.127582    0.681446
H        3.069056   -0.247527   -1.251494
H        2.642220   -2.044429   -1.247330
H        3.068865   -0.247854    1.251832
H        2.642034   -2.044758    1.247123

18
Pd-M-t_060, G=-796.551175 a.u.
C        1.811973    1.652464   -0.013663
H        2.456612    2.528577   -0.016568
C        2.399347    0.456978   -0.112834
H        3.464993    0.276385   -0.207401
O        1.616157   -0.711090   -0.189444
C        2.283750   -1.914050    0.224288
H        2.500198   -1.880750    1.297395
H        1.611521   -2.739435   -0.002138
H        3.215901   -2.022637   -0.341934
S        0.083182    1.944037    0.101120
Pd      -0.525235   -0.413627   -0.045674
H       -0.855388   -1.969376   -0.122274
C       -2.529768   -0.143776    0.743497
C       -2.587576   -0.086421   -0.646058
H       -2.490130    0.765134    1.335840
H       -2.788387   -1.055463    1.272661
H       -2.589220    0.868963   -1.162042
H       -2.891813   -0.951601   -1.226272

22
Pd-M-t_061, G=-836.206447 a.u.
C        2.093964    1.148938   -0.415675
H        2.871235    1.873081   -0.636163
C        2.427478   -0.115761   -0.152466
H        3.458860   -0.457174   -0.150340
O        1.503021   -1.090665    0.149879
C        2.028638   -2.446561    0.276970
H        2.867392   -2.438091    0.976900
H        1.215649   -3.051505    0.670453
H        2.338586   -2.807924   -0.706308
S        0.410218    1.713896   -0.536430
C        0.288191    2.843296    0.913661
H        1.011124    3.652274    0.788691
H       -0.720465    3.263614    0.901975
H        0.468965    2.306100    1.845441
Pd      -0.624959   -0.549497    0.036044
H       -1.117318   -1.980143    0.339908
C       -2.692185    0.008141    0.549784
C       -2.653008   -0.316627   -0.799348
H       -2.631680    1.042575    0.877736
H       -3.043730   -0.708799    1.286073
H       -2.546761    0.452987   -1.559718
H       -2.969847   -1.295724   -1.146380

18
Pd-M-t_062, G=-1062.480075 a.u.
C       -1.503949    2.078611    0.012395
H       -1.998834    3.050751    0.021867
C       -2.352651    0.919309    0.011073
H       -3.432021    1.057814    0.018139
S        0.156586    2.094516    0.001185
P       -1.630641   -0.605117   -0.000712
C       -2.851603   -1.959234   -0.000740
H       -3.872501   -1.568994    0.005275
H       -2.694821   -2.581462   -0.889406
H       -2.687125   -2.588632    0.881455
Pd       0.640714   -0.434778   -0.008870
H        0.756235   -1.986666   -0.011793
C        2.901263   -0.340356   -0.667361
C        2.892159   -0.417543    0.696687
H        2.947851    0.618259   -1.178769
H        3.019793   -1.229700   -1.280526
H        2.925742    0.477706    1.313492
H        3.005768   -1.369543    1.207677

22
Pd-M-t_063, G=-1164.393837 a.u.
C        1.338009    2.266218    0.000028
H        1.679791    3.295222    0.000032
C        2.127762    1.195700   -0.000064
H        3.203011    1.376519   -0.000137
P        1.545386   -0.533508   -0.000072
C        2.343462   -1.305202    1.463702
H        2.101358   -2.372004    1.480677
H        3.430839   -1.184370    1.418626
H        1.964418   -0.845812    2.380344
C        2.343199   -1.305141   -1.464023
H        2.101111   -2.371946   -1.480990
H        1.963977   -0.845724   -2.380577
H        3.430583   -1.184290   -1.419144
Cl      -0.427233    2.191879    0.000126
Pd      -0.767168   -0.422680    0.000149
H       -0.692000   -1.954045    0.000101
C       -3.025622   -0.552047    0.681774
C       -3.025390   -0.550804   -0.682355
H       -3.155294    0.366779    1.249299
H       -3.054990   -1.479933    1.246203
H       -3.154849    0.368965   -1.248398
H       -3.054587   -1.477749   -1.248340

22
Pd-M-t_064, G=-1102.631848 a.u.
C       -1.181748    2.261047    0.004118
H       -1.513249    3.300802    0.006328
C       -2.114386    1.279625    0.004676
H       -3.180006    1.504885    0.007199
P       -1.545335   -0.421603   -0.000051
C       -2.334130   -1.252153   -1.446785
H       -2.091623   -2.318851   -1.441958
H       -3.422533   -1.126890   -1.418039
H       -1.947953   -0.808118   -2.368052
C       -2.332427   -1.260244    1.442896
H       -2.089756   -2.326848    1.431546
H       -1.945138   -0.821574    2.366259
H       -3.420878   -1.135014    1.416225
S        0.552513    2.072000    0.000045
Pd       0.734614   -0.381594   -0.000942
H        0.567427   -1.968251   -0.002033
C        2.997156    0.075963   -0.004479
C        2.875685   -1.289703    0.006520
H        3.138068    0.636925    0.914428
H        3.137525    0.621815   -0.932602
H        2.926918   -1.852894    0.933066
H        2.927885   -1.867816   -0.910695

26
Pd-M-t_065, G=-1142.284532 a.u.
C       -0.843980    2.314183   -0.317166
H       -0.951127    3.392967   -0.414307
C       -1.902038    1.513975   -0.146433
H       -2.899908    1.952821   -0.121752
P       -1.743736   -0.292089    0.064242
C       -2.775972   -1.044671   -1.256862
H       -2.790702   -2.130494   -1.125195
H       -3.801208   -0.662660   -1.209467
H       -2.349518   -0.816993   -2.237267
C       -2.619717   -0.666625    1.635579
H       -2.628958   -1.749833    1.788640
H       -2.097014   -0.200008    2.474560
H       -3.650663   -0.298872    1.599903
S        0.827212    1.718491   -0.542447
C        1.723501    2.662852    0.754796
H        2.783313    2.425496    0.637792
H        1.579467    3.731696    0.579990
H        1.379290    2.384445    1.751665
Pd       0.517404   -0.736648    0.001031
H        0.063692   -2.203387    0.259505
C        2.647655   -1.516295   -0.700667
C        2.689697   -1.436705    0.659123
H        3.016525   -0.709825   -1.329349
H        2.386897   -2.443620   -1.203040
H        3.092976   -0.562021    1.163417
H        2.472106   -2.298684    1.282769

14
Pd-M-t_066, G=-1141.680904 a.u.
C        2.563645   -0.218102    0.000143
H        3.604417   -0.542778    0.000252
C        2.375275    1.104375    0.000078
H        3.145037    1.863374    0.000122
S        1.416768   -1.543808    0.000077
Cl       0.747433    1.815908   -0.000085
Pd      -0.618865   -0.396956   -0.000125
H       -1.219384   -1.806687    0.000038
C       -2.604551    0.442895    0.688226
C       -2.604832    0.442866   -0.687708
H       -2.340740    1.333881    1.252046
H       -3.065840   -0.361724    1.252362
H       -2.341253    1.333908   -1.251549
H       -3.066302   -0.361722   -1.251742

18
Pd-M-t_067, G=-1119.563163 a.u.
C        2.385921    0.597659   -0.439034
C        2.470510   -0.710275   -0.133184
S        0.821449    1.434280   -0.556931
S        1.194125   -1.839260    0.275378
C        0.870272    2.518239    0.929979
H        1.705733    3.216593    0.838248
H       -0.064962    3.084101    0.960136
H        0.976159    1.916387    1.833945
H        3.259695    1.188779   -0.697331
H        3.462476   -1.164379   -0.133854
Pd      -0.702462   -0.493564    0.038586
H       -1.466751   -1.801273    0.395584
C       -2.589075    0.685841    0.502522
C       -2.634269    0.328013   -0.824054
H       -2.245765    1.670495    0.807798
H       -3.092255    0.096895    1.262789
H       -2.316857    1.014464   -1.604053
H       -3.173549   -0.555291   -1.150752

18
Pd-M-t_068, G=-1181.313225 a.u.
C        2.429583    0.652157   -0.126116
H        3.515677    0.595123   -0.152366
C        1.859767    1.834264    0.089319
H        2.417887    2.750544    0.243413
S        1.593183   -0.868307   -0.534374
C        2.243023   -2.001619    0.764494
H        1.793571   -2.977306    0.569053
H        3.326731   -2.068415    0.645826
H        1.977226   -1.647992    1.760441
Cl       0.124473    2.108107    0.156650
Pd      -0.711410   -0.375325   -0.082278
H       -1.002049   -1.866963   -0.198019
C       -2.781997   -0.182060    0.832944
C       -2.930401   -0.121179   -0.533744
H       -2.707986    0.721735    1.433388
H       -2.944550   -1.109893    1.374492
H       -2.967174    0.832227   -1.056230
H       -3.211281   -0.998401   -1.109658

20
Pd-M-t_069, G=-996.665583 a.u.
C       -1.547559    0.802451   -0.000133
C       -1.784289   -0.566782   -0.000062
C       -3.089857   -1.050254    0.000106
C       -4.144519   -0.134983    0.000197
C       -3.894267    1.239271    0.000124
C       -2.583279    1.720683   -0.000041
H       -3.275352   -2.119080    0.000161
H       -5.164527   -0.504487    0.000328
H       -4.718905    1.944183    0.000198
H       -2.357299    2.781710   -0.000098
F       -0.250048    1.274661   -0.000293
Cl      -0.436825   -1.728534   -0.000231
Pd       1.566840   -0.234021    0.000117
H        2.568098   -1.360556    0.000196
C        3.276616    0.972953   -0.694414
C        3.276780    0.972923    0.694327
H        2.802605    1.776370   -1.255117
H        3.943148    0.323007   -1.254951
H        2.802891    1.776367    1.255097
H        3.943419    0.322993    1.254753

22
Pd-M-t_070, G=-973.340256 a.u.
C       -3.880436    1.270771    0.000002
C       -4.546836    0.021781   -0.000003
C       -3.974116   -1.231710   -0.000004
C       -2.531423    1.560988    0.000005
C       -2.598046   -1.549169   -0.000001
C       -1.375390    0.714872    0.000006
C       -1.513655   -0.708382    0.000003
H       -4.531665    2.141338    0.000003
H       -5.632671    0.062430   -0.000005
H       -4.646590   -2.084603   -0.000008
H       -2.283287    2.618952    0.000009
H       -2.341304   -2.605638   -0.000003
F       -0.325504   -1.406970    0.000005
S        0.148742    1.496449    0.000015
Pd       1.773443   -0.413410   -0.000009
H        2.674699   -1.671647   -0.000052
C        3.611269    0.533486   -0.697835
C        3.611321    0.533358    0.697853
H        3.272788    1.402944   -1.255546
H        4.185097   -0.202913   -1.252730
H        3.272865    1.402712    1.255743
H        4.185206   -0.203126    1.252576

20
Pd-M-t_071, G=-934.925557 a.u.
C        1.501294   -0.791575    0.000040
C        1.644213    0.595752    0.000031
C        2.973325    1.065082   -0.000017
C        4.055785    0.188138   -0.000050
C        3.853891   -1.195255   -0.000038
C        2.550900   -1.694484    0.000007
H        3.140099    2.138221   -0.000027
H        5.065296    0.589516   -0.000086
H        4.696139   -1.880056   -0.000065
H        2.339773   -2.759057    0.000016
F        0.217508   -1.330942    0.000079
S        0.298508    1.760543    0.000093
Pd      -1.477939    0.265881   -0.000061
H       -2.380796    1.490664   -0.000076
C       -3.171840   -1.045172   -0.688559
C       -3.171756   -1.045137    0.688681
H       -2.677670   -1.834604   -1.250008
H       -3.834413   -0.397531   -1.254430
H       -2.677535   -1.834501    1.250182
H       -3.834295   -0.397442    1.254530

24
Pd-M-t_072, G=-974.567341 a.u.
C        1.485040   -0.942168    0.232209
C        1.696362    0.366691   -0.199226
C        3.008212    0.750741   -0.513163
C        4.057874   -0.155460   -0.364913
C        3.807845   -1.455849    0.081043
C        2.505926   -1.863738    0.381419
H        3.198062    1.755785   -0.877900
H        5.069337    0.152466   -0.608337
H        4.624204   -2.162666    0.188815
H        2.280396   -2.869271    0.719982
F        0.198928   -1.361982    0.519656
S        0.359109    1.553103   -0.407307
C        0.432010    2.503993    1.173181
H        1.390313    3.025941    1.207717
H       -0.382789    3.230583    1.136055
H        0.319042    1.846240    2.035314
Pd      -1.532851    0.098785   -0.134190
H       -2.456971    1.219096   -0.561301
C       -3.247219   -1.290771   -0.670388
C       -3.340943   -0.997905    0.670396
H       -2.728760   -2.182325   -1.017212
H       -3.844299   -0.761106   -1.407350
H       -2.906747   -1.655360    1.420953
H       -4.017367   -0.228500    1.032642

26
Pd-M-t_073, G=-1030.138506 a.u.
C        4.446038   -0.191116    0.289668
C        3.809009   -1.391010    0.438481
C        2.443622   -1.688987    0.156817
C        3.863083    1.018463   -0.188816
C        1.394701   -0.853848   -0.107702
C        2.549500    1.347260   -0.371928
C        1.322009    0.605125   -0.109371
H        5.513025   -0.162552    0.492457
H        4.406669   -2.242105    0.752492
H        2.198371   -2.747393    0.178708
H        4.571753    1.806420   -0.433631
H        2.380312    2.342403   -0.767685
N        0.173255    1.236635    0.038009
C        0.177865    2.708866    0.103932
H        0.263534    3.147576   -0.898885
H       -0.760102    3.044240    0.539040
H        0.998819    3.079557    0.727002
Cl      -0.130595   -1.715225   -0.433737
Pd      -1.690598    0.257141    0.064277
H       -2.440306    1.552091    0.337084
C       -3.694672   -0.533240   -0.555386
C       -3.552942   -0.750681    0.798835
H       -3.460652   -1.310745   -1.278879
H       -4.251661    0.319369   -0.932596
H       -3.200900   -1.705374    1.182549
H       -3.993276   -0.074599    1.525869

26
Pd-M-t_074, G=-669.783064 a.u.
C       -4.380915   -0.459262   -0.000042
C       -3.683817   -1.636187   -0.000099
C       -2.270759   -1.799513   -0.000048
C       -3.837885    0.858132    0.000078
C       -1.285112   -0.862839    0.000010
C       -2.540692    1.300790    0.000104
C       -1.277276    0.589736    0.000019
H       -5.465208   -0.524487   -0.000077
H       -4.255311   -2.559667   -0.000176
H       -1.902798   -2.822438   -0.000061
H       -4.581349    1.651862    0.000158
H       -2.440762    2.378489    0.000200
N       -0.115297    1.225746   -0.000039
C       -0.098176    2.696533   -0.000088
H       -0.591442    3.100794    0.892689
H        0.932731    3.039465   -0.000277
H       -0.591749    3.100737   -0.892720
F       -0.022550   -1.420331    0.000068
Pd       1.680217    0.147936    0.000013
H        2.560512    1.374568    0.000041
C        3.494761   -0.950522    0.689799
C        3.494852   -0.950341   -0.689838
H        3.086942   -1.787991    1.252107
H        4.095676   -0.242725    1.253467
H        3.087106   -1.787669   -1.252408
H        4.095828   -0.242395   -1.253254

34
Pd-M-t_075, G=-704.451150 a.u.
C        3.435435   -1.431388   -0.840839
C        2.097902   -1.635615   -0.375521
C        1.173944   -0.749667    0.107335
C        4.236589   -0.341078   -0.655591
C        1.338800    0.711807    0.171373
C        3.882630    0.857710    0.033306
C        2.646885    1.301801    0.406239
H        3.881771   -2.292684   -1.331065
H        1.778992   -2.669534   -0.443243
H        5.261292   -0.407211   -1.010652
H        4.709825    1.525131    0.264834
C        0.365149    2.922428    0.154242
H        1.156145    3.288467   -0.510527
H       -0.582729    3.356087   -0.154806
H        0.578834    3.263177    1.176112
H        2.622309    2.267102    0.901841
C       -0.527061   -2.564176    0.107959
H       -0.451890   -2.636698   -0.978933
H        0.085600   -3.348055    0.572157
H       -1.563512   -2.735151    0.406950
C       -0.220763   -1.138098    2.047007
H        0.018991   -0.130549    2.388090
H       -1.238805   -1.381225    2.358417
H        0.476736   -1.853495    2.500766
N        0.257979    1.459587    0.098415
N       -0.138472   -1.208927    0.552760
Pd      -1.541049    0.457569   -0.178182
H       -2.293931    1.734136   -0.595389
C       -3.232629   -0.602938   -1.206238
C       -3.586573   -0.418138    0.111294
H       -2.809441   -1.543223   -1.549828
H       -3.568012    0.080840   -1.979948
H       -3.458860   -1.210569    0.845035
H       -4.213454    0.414749    0.414944

24
Pd-M-t_076, G=-606.489308 a.u.
C       -3.693847   -1.326823    0.000028
C       -2.446980   -1.859614    0.000034
C       -1.294835   -0.984075    0.000008
C       -1.526411    0.526043    0.000003
C       -2.899768    1.005096   -0.000017
C       -3.919003    0.112967   -0.000006
H       -4.562387   -1.978969    0.000044
H       -2.262182   -2.928303    0.000051
H       -3.107772    2.067300   -0.000057
H       -4.944611    0.468941   -0.000027
O       -0.132135   -1.426115   -0.000003
N       -0.445176    1.250223    0.000012
C       -0.450756    2.709551    0.000037
H        0.102343    3.048704    0.881776
H        0.102077    3.048740   -0.881857
H       -1.447240    3.151908    0.000205
Pd       1.388375    0.187180   -0.000035
H        2.289106    1.422544   -0.000054
C        3.199331   -0.944252    0.688690
C        3.199263   -0.944445   -0.688577
H        2.758683   -1.766263    1.248285
H        3.809806   -0.243641    1.251082
H        2.758572   -1.766603   -1.247921
H        3.809697   -0.243981   -1.251199

26
Pd-M-t_077, G=-645.406971 a.u.
C       -3.491508   -1.712646    0.000086
C       -2.106581   -1.835779   -0.000029
C       -1.064988   -0.876274   -0.000128
C       -4.278869   -0.563531    0.000109
C       -1.244656    0.600728    0.000006
C       -3.809148    0.751044    0.000032
C       -2.510635    1.248382   -0.000021
H       -4.032232   -2.657883    0.000147
H       -1.711763   -2.848904   -0.000063
H       -5.357000   -0.700820    0.000175
H       -4.580068    1.520458    0.000015
O        0.137109   -1.327275   -0.000329
N       -0.097995    1.300318    0.000129
H       -2.462001    2.331043   -0.000087
C       -0.134718    2.757280    0.000288
H       -0.648467    3.151890   -0.889327
H       -0.648921    3.151664    0.889737
H        0.884975    3.135963    0.000595
Pd       1.619967    0.186040   -0.000221
H        2.602187    1.388673   -0.000154
C        3.282066   -1.088633    0.691332
C        3.282886   -1.088533   -0.690258
H        2.775627   -1.874247    1.245710
H        3.963358   -0.458912    1.254755
H        2.777074   -1.874208   -1.245123
H        3.964742   -0.458807   -1.252991

30
Pd-M-t_078, G=-685.041754 a.u.
C       -3.676073   -1.439822    0.341180
C       -2.280332   -1.652886    0.176068
C       -1.250321   -0.772412   -0.043740
C       -4.387193   -0.281607    0.178054
C       -1.296710    0.695689   -0.075805
C       -3.852630    0.980489   -0.188810
C       -2.548126    1.385906   -0.301191
H       -4.241045   -2.333734    0.591276
H       -1.994235   -2.694508    0.262292
H       -5.464957   -0.334362    0.301833
H       -4.589321    1.752567   -0.399092
O        0.031262   -1.251623   -0.209449
N       -0.163220    1.370571    0.037012
H       -2.426764    2.419414   -0.602162
C       -0.190420    2.839555    0.070227
H        0.780840    3.202438    0.396704
H       -0.393101    3.256667   -0.925157
H       -0.949408    3.208102    0.769820
C        0.272220   -2.665811   -0.364441
H       -0.347321   -3.066067   -1.171058
H        1.324086   -2.754542   -0.631342
H        0.081359   -3.195012    0.573400
Pd       1.637246    0.341972    0.047938
H        2.475982    1.598431    0.204942
C        3.460250   -0.747049    0.750875
C        3.560388   -0.587207   -0.614730
H        3.076940   -1.666832    1.186882
H        3.967155   -0.073182    1.435068
H        3.260928   -1.375199   -1.302294
H        4.151701    0.215008   -1.045849

34
Pd-M-t_079, G=-991.085564 a.u.
C       -3.659672    1.093883   -1.014383
C       -2.339531    1.437787   -0.577526
C       -1.353576    0.663892   -0.026856
C       -4.372204   -0.025259   -0.691657
C       -1.403503   -0.788673    0.180818
C       -3.933869   -1.096709    0.148777
C       -2.670316   -1.416106    0.549022
H       -4.169051    1.857057   -1.597308
H       -2.093413    2.484115   -0.739649
H       -5.400620   -0.080780   -1.038761
H       -4.719667   -1.763254    0.498038
C       -0.354947   -2.944878    0.365075
H       -1.198563   -3.388139   -0.175619
H        0.566867   -3.396256    0.009470
H       -0.459403   -3.176831    1.433441
H       -2.581552   -2.282475    1.196971
C        0.369901    3.069861   -0.335755
H        0.310877    3.005472   -1.426089
H       -0.417490    3.733814    0.035774
H        1.335999    3.512750   -0.071542
C        0.147487    1.724012    2.227978
H        0.005389    0.782552    2.765771
H        1.076004    2.183090    2.582354
H       -0.689719    2.395124    2.444141
N       -0.287689   -1.489446    0.149143
P        0.291103    1.389553    0.414127
Pd       1.599314   -0.589131   -0.181483
H        2.220404   -1.988721   -0.528115
C        3.417442    0.231588   -1.235801
C        3.744744    0.062008    0.090049
H        3.110536    1.200315   -1.619695
H        3.664838   -0.524084   -1.974843
H        3.707561    0.892585    0.789230
H        4.258096   -0.831909    0.430312

24
Pd-M-t_080, G=-929.456258 a.u.
C        1.499695   -0.917859   -0.000017
C        1.568785    0.586709   -0.000014
C        2.894263    1.196838    0.000024
C        4.009567    0.427408    0.000055
C        3.930226   -1.015400    0.000047
C        2.726817   -1.656234    0.000017
H        2.991488    2.273436    0.000050
H        4.988455    0.896579    0.000095
H        4.850822   -1.591121    0.000069
H        2.668107   -2.739362    0.000016
N        0.445207    1.256226   -0.000039
C        0.385114    2.716839   -0.000080
H        1.355064    3.212147   -0.000272
H       -0.185158    3.029226   -0.880771
H       -0.184858    3.029297    0.880783
S        0.044600   -1.743648   -0.000074
Pd      -1.428995    0.262332    0.000012
H       -2.216937    1.600117    0.000090
C       -3.379886   -0.657500   -0.687778
C       -3.379914   -0.657412    0.687860
H       -3.063035   -1.531844   -1.250843
H       -3.882541    0.125117   -1.248455
H       -3.063077   -1.531691    1.251035
H       -3.882593    0.125264    1.248430

26
Pd-M-t_081, G=-968.376484 a.u.
C        4.458471   -0.267137   -0.027760
C        3.783085   -1.460319   -0.204588
C        2.402846   -1.710843   -0.152068
C        3.862410    0.977638    0.232538
C        1.289468   -0.877690    0.002452
C        2.529470    1.336906    0.260412
C        1.318081    0.597969    0.025020
H        5.544584   -0.294857   -0.062029
H        4.397507   -2.342504   -0.374619
H        2.137224   -2.760643   -0.251670
H        4.554215    1.793712    0.435492
H        2.368865    2.380456    0.503821
N        0.162471    1.250065   -0.125269
C        0.177064    2.711548   -0.226582
H        0.955842    3.058818   -0.918854
H       -0.789218    3.044016   -0.596650
H        0.347090    3.188061    0.750667
S       -0.243526   -1.683920    0.121679
Pd      -1.661119    0.269220   -0.018566
H       -2.483702    1.616691   -0.091910
C       -3.518122   -0.783387   -0.630214
C       -3.528464   -0.653581    0.744674
H       -3.176828   -1.699505   -1.103250
H       -4.055682   -0.084262   -1.262761
H       -3.195578   -1.465215    1.385063
H       -4.079563    0.146778    1.227440

30
Pd-M-t_082, G=-1008.026206 a.u.
C       -4.349415   -0.108013   -0.665637
C       -3.648409   -1.229872   -1.003140
C       -2.316010   -1.569931   -0.607961
C       -3.885664    0.970512    0.151528
C       -1.324349   -0.794595   -0.068958
C       -2.614211    1.287154    0.529943
C       -1.347887    0.651423    0.176372
H       -5.386318   -0.051245   -0.986061
H       -4.170835   -1.994680   -1.571488
H       -2.045736   -2.607854   -0.788248
H       -4.659459    1.650125    0.501937
H       -2.517109    2.166138    1.159112
N       -0.225013    1.338091    0.175927
C       -0.271251    2.790724    0.410839
H       -0.412925    3.010971    1.477322
H        0.673721    3.227969    0.099975
H       -1.080950    3.261680   -0.157506
S        0.234739   -1.657043    0.255725
C        0.209778   -1.756545    2.095021
H        1.148558   -2.230241    2.391939
H        0.141165   -0.762582    2.539951
H       -0.628297   -2.382948    2.406131
Pd       1.623274    0.393215   -0.174376
H        2.321158    1.749613   -0.419193
C        3.714371   -0.414354    0.042084
C        3.366412   -0.490445   -1.288057
H        3.614561   -1.275790    0.697456
H        4.305607    0.413296    0.421888
H        2.974739   -1.410306   -1.714486
H        3.670622    0.277658   -1.992745

24
Pd-M-t_083, G=-991.685614 a.u.
C        1.580664   -0.861829    0.000055
C        1.516730    0.555448    0.000028
C        2.801170    1.177827   -0.000098
C        3.984299    0.448516   -0.000159
C        3.981403   -0.948130   -0.000107
C        2.751031   -1.605176   -0.000001
H        2.858438    2.258719   -0.000153
H        4.928487    0.987645   -0.000253
H        4.906026   -1.516007   -0.000156
H        2.695566   -2.689387    0.000033
N        0.339476    1.258273    0.000138
C        0.453526    2.712963    0.000170
H        0.989430    3.083497   -0.888371
H       -0.539070    3.157865    0.000402
H        0.989794    3.083402    0.888529
Cl       0.044772   -1.783932    0.000178
Pd      -1.445054    0.289894   -0.000020
H       -2.184781    1.627606   -0.000224
C       -3.329246   -0.653023   -0.692012
C       -3.329348   -0.653002    0.691740
H       -3.019063   -1.530436   -1.253597
H       -3.865868    0.104830   -1.254120
H       -3.019252   -1.530396    1.253404
H       -3.866045    0.104878    1.253740

32
Pd-M-t_084, G=-665.978322 a.u.
C       -2.897154   -0.893027    0.000133
C       -1.579734   -0.447412    0.000032
C       -1.252922    0.939330   -0.000031
C       -2.359185    1.837481   -0.000006
C       -3.671210    1.377671    0.000093
C       -3.962383    0.011152    0.000168
H       -3.106969   -1.960059    0.000184
H       -2.174367    2.905543   -0.000057
H       -4.482298    2.102819    0.000114
H       -4.987396   -0.346002    0.000249
C        0.342777    2.734801   -0.000239
H        1.426030    2.896434   -0.000395
H       -0.060046    3.255154   -0.887282
H       -0.059825    3.255273    0.886835
C       -0.496463   -2.273669    1.219640
H        0.364213   -2.944747    1.217113
H       -0.456837   -1.634043    2.102966
H       -1.420954   -2.864989    1.248217
N        0.055247    1.320480   -0.000112
N       -0.457859   -1.417412   -0.000036
C       -0.496541   -2.273551   -1.219796
H        0.364153   -2.944607   -1.217412
H       -1.421019   -2.864892   -1.248353
H       -0.457011   -1.633833   -2.103061
Pd       1.386199   -0.294360   -0.000078
H        2.274653   -1.612648   -0.000054
C        3.192807    0.767722   -0.690698
C        3.192391    0.767825    0.691380
H        2.810579    1.615415   -1.251635
H        3.778414    0.044297   -1.248573
H        2.809817    1.615567    1.252006
H        3.777676    0.044468    1.249685

26
Pd-M-t_085, G=-645.406971 a.u.
C       -3.491508   -1.712646    0.000087
C       -2.106581   -1.835778   -0.000028
C       -1.064988   -0.876274   -0.000129
C       -4.278869   -0.563531    0.000109
C       -1.244656    0.600728    0.000005
C       -3.809148    0.751044    0.000033
C       -2.510635    1.248382   -0.000021
H       -4.032232   -2.657883    0.000148
H       -1.711763   -2.848904   -0.000062
H       -5.357000   -0.700819    0.000176
H       -4.580068    1.520459    0.000015
O        0.137109   -1.327275   -0.000330
N       -0.097995    1.300318    0.000128
C       -0.134718    2.757280    0.000287
H       -0.648920    3.151664    0.889738
H        0.884976    3.135962    0.000594
H       -0.648467    3.151890   -0.889327
H       -2.462001    2.331044   -0.000087
Pd       1.619967    0.186039   -0.000221
H        2.602187    1.388672   -0.000155
C        3.282067   -1.088630    0.691332
C        3.282883   -1.088535   -0.690258
H        2.775629   -1.874243    1.245712
H        3.963359   -0.458907    1.254754
H        2.777071   -1.874211   -1.245120
H        3.964739   -0.458810   -1.252992

28
Pd-M-t_086, G=-646.574180 a.u.
C       -2.537518    1.599697   -0.000335
C       -1.415423    0.786297   -0.000271
C       -1.491029   -0.636050    0.000069
C       -2.800027   -1.175952    0.000272
C       -3.932438   -0.360178    0.000248
C       -3.817040    1.026093   -0.000047
H       -2.436984    2.679381   -0.000647
H       -2.927462   -2.251597    0.000522
H       -4.915416   -0.824704    0.000474
H       -4.695304    1.664004   -0.000073
C       -0.497843   -2.837894    0.000161
H        0.482846   -3.310929   -0.000208
H       -1.046073   -3.193003    0.888410
H       -1.046699   -3.192937   -0.887730
C        0.071891    2.707635    0.000688
H        1.148655    2.882548    0.000931
H       -0.372059    3.157232   -0.894904
H       -0.372294    3.155425    0.897071
N       -0.342352   -1.392956    0.000185
O       -0.108660    1.296866   -0.000757
Pd       1.392192   -0.379875   -0.000231
H        2.207669   -1.673000   -0.000171
C        3.203397    0.676309   -0.692551
C        3.203108    0.675865    0.693401
H        2.844446    1.534150   -1.256324
H        3.793898   -0.040048   -1.254779
H        2.843890    1.533363    1.257523
H        3.793337   -0.040822    1.255492

32
Pd-M-t_087, G=-952.629855 a.u.
C        3.076384    0.570676    0.000029
C        1.714722    0.247753    0.000011
C        1.257409   -1.113954   -0.000008
C        2.287758   -2.106061   -0.000009
C        3.631053   -1.758663    0.000010
C        4.052971   -0.421226    0.000029
H        3.378440    1.617421    0.000043
H        2.020450   -3.156151   -0.000025
H        4.374546   -2.553498    0.000009
H        5.108028   -0.166028    0.000044
C       -0.443781   -2.794526   -0.000040
H       -1.532829   -2.895862   -0.000038
H       -0.071333   -3.336676   -0.887016
H       -0.071326   -3.336697    0.886921
C        0.676676    2.606222    1.447968
H       -0.073139    3.402898    1.444235
H        0.569037    2.025457    2.367742
H        1.678409    3.049241    1.421540
N       -0.074498   -1.394808   -0.000025
C        0.676689    2.606187   -1.447994
H       -0.073129    3.402860   -1.444293
H        1.678420    3.049211   -1.421566
H        0.569065    2.025396   -2.367754
P        0.414060    1.494388   -0.000000
Pd      -1.476574    0.229580   -0.000013
H       -2.331050    1.567249    0.000022
C       -3.395058   -0.923618   -0.681668
C       -3.394941   -0.923695    0.681786
H       -2.976548   -1.749663   -1.249086
H       -3.938616   -0.171320   -1.244360
H       -2.976342   -1.749811    1.249035
H       -3.938392   -0.171453    1.244659

26
Pd-M-t_088, G=-968.376484 a.u.
C       -3.862399    0.977603    0.232699
C       -4.458451   -0.267118   -0.027900
C       -3.783063   -1.460279   -0.204862
C       -2.529462    1.336859    0.260671
C       -2.402831   -1.710835   -0.152200
C       -1.318089    0.597954    0.025049
C       -1.289473   -0.877701    0.002527
H       -4.554209    1.793629    0.435828
H       -5.544561   -0.294821   -0.062270
H       -4.397480   -2.342428   -0.375100
H       -2.368831    2.380352    0.504315
H       -2.137209   -2.760630   -0.251858
S        0.243510   -1.683908    0.122041
N       -0.162506    1.250046   -0.125397
C       -0.177040    2.711525   -0.226719
H       -0.346359    3.188052    0.750640
H        0.789049    3.043890   -0.597413
H       -0.956213    3.058876   -0.918499
Pd       1.661125    0.269261   -0.018597
H        2.483696    1.616756   -0.092229
C        3.528650   -0.653332    0.744534
C        3.517868   -0.783826   -0.630282
H        3.195842   -1.464684    1.385324
H        4.079946    0.147160    1.226854
H        3.176336   -1.700074   -1.102894
H        4.055352   -0.085002   -1.263229

28
Pd-M-t_089, G=-969.566018 a.u.
C       -1.545065   -0.736930   -0.202536
C       -1.528442    0.669101    0.046395
C       -2.805854    1.301742    0.022922
C       -3.973233    0.587831   -0.219575
C       -3.955719   -0.789716   -0.460374
C       -2.723717   -1.440408   -0.455357
H       -2.874450    2.369765    0.187660
H       -4.919226    1.124794   -0.230425
H       -4.871209   -1.337285   -0.660575
H       -2.665556   -2.507524   -0.656386
N       -0.361978    1.341149    0.304576
C       -0.473839    2.763790    0.603582
H       -1.165222    2.944280    1.441696
H        0.501935    3.152758    0.887614
H       -0.837469    3.350299   -0.256800
S        0.002759   -1.636328   -0.198319
C        0.047479   -2.282559    1.526026
H       -0.776588   -2.986291    1.663164
H        0.998650   -2.804462    1.663643
H       -0.034063   -1.458739    2.236955
Pd       1.419982    0.432206   -0.064330
H        2.146894    1.803937    0.017148
C        3.396415   -0.567205    0.212571
C        3.224411   -0.303188   -1.132611
H        3.181529   -1.551021    0.620985
H        3.978331    0.095236    0.845552
H        2.860043   -1.069241   -1.811520
H        3.672295    0.570483   -1.594711

28
Pd-M-t_090, G=-1031.348014 a.u.
C        1.564037   -0.975264    0.000023
C        1.606909    0.422363   -0.000002
C        2.877571    1.018545   -0.000059
C        4.040629    0.253213   -0.000096
C        3.962409   -1.139619   -0.000075
C        2.715880   -1.759938   -0.000014
H        2.963549    2.099829   -0.000072
H        5.005926    0.748864   -0.000142
H        4.862846   -1.745129   -0.000105
H        2.631126   -2.841231    0.000004
N        0.400977    1.278493    0.000051
C        0.393616    2.142133   -1.230547
H       -0.498672    2.768572   -1.217370
H        1.281132    2.782583   -1.262196
H        0.379531    1.504939   -2.116440
C        0.393599    2.141920    1.230798
H       -0.498675    2.768382    1.217709
H        0.379479    1.504574    2.116581
H        1.281133    2.782339    1.262578
Cl       0.020336   -1.861753    0.000107
Pd      -1.496330    0.181144   -0.000043
H       -2.277355    1.493799   -0.000115
C       -3.422548   -0.744805   -0.689469
C       -3.422582   -0.744742    0.689373
H       -3.101682   -1.617649   -1.253187
H       -3.942508    0.026226   -1.250618
H       -3.101742   -1.617525    1.253200
H       -3.942574    0.026347    1.250413

28
Pd-M-t_091, G=-670.988738 a.u.
C       -1.393886   -1.044081    0.000167
C       -1.550356    0.340153   -0.000009
C       -2.865488    0.826759   -0.000178
C       -3.951142   -0.047671   -0.000190
C       -3.746583   -1.429529   -0.000021
C       -2.449105   -1.940142    0.000165
H       -3.046523    1.896583   -0.000299
H       -4.958986    0.354155   -0.000328
H       -4.591024   -2.110772   -0.000030
H       -2.246386   -3.005697    0.000306
N       -0.390210    1.251511    0.000024
C       -0.408190    2.113726    1.228422
H        0.469098    2.761805    1.217740
H       -1.311925    2.732175    1.252798
H       -0.383367    1.479192    2.115892
C       -0.408115    2.113762   -1.228353
H        0.469204    2.761799   -1.217620
H       -0.383286    1.479248   -2.115836
H       -1.311811    2.732263   -1.252753
F       -0.114221   -1.579380    0.000365
Pd       1.451135    0.089349   -0.000013
H        2.326696    1.326973   -0.000261
C        3.265902   -1.025171    0.689150
C        3.265131   -1.026291   -0.689460
H        2.844346   -1.855758    1.251564
H        3.870207   -0.318953    1.251409
H        2.842980   -1.857522   -1.250476
H        3.869003   -0.320820   -1.253118

30
Pd-M-t_092, G=-685.053990 a.u.
C       -3.495551   -1.794937    0.147515
C       -2.160506   -1.872778    0.439608
C       -1.093928   -0.908472    0.294177
C       -4.237948   -0.702147   -0.376983
C       -1.311857    0.514055    0.012532
C       -3.778351    0.564816   -0.627703
C       -2.479611    1.103545   -0.404751
H       -4.064590   -2.705765    0.318106
H       -1.784488   -2.828479    0.795925
H       -5.286738   -0.894574   -0.586269
H       -4.501799    1.277140   -1.015111
O        0.084632   -1.346733    0.448315
N       -0.110989    1.347167    0.219081
C       -0.030921    1.717036    1.675783
H       -0.028645    0.813136    2.287211
H        0.892676    2.271951    1.848834
H       -0.891127    2.341054    1.948717
H       -2.424708    2.167258   -0.609353
C       -0.050729    2.586957   -0.607184
H        0.929121    3.039587   -0.459676
H       -0.170899    2.330927   -1.661220
H       -0.813374    3.315657   -0.307105
Pd       1.633105    0.056899   -0.106432
H        2.630808    1.152323   -0.521350
C        3.414106   -1.200682    0.319618
C        3.086310   -1.361388   -1.011795
H        3.042925   -1.892644    1.071807
H        4.213236   -0.531188    0.623773
H        2.449777   -2.182287   -1.332863
H        3.618776   -0.823779   -1.790531

28
Pd-M-t_093, G=-646.594861 a.u.
C        3.567171   -1.565478    0.000019
C        2.245363   -1.989243   -0.000039
C        1.172658   -1.061082   -0.000044
C        1.519473    0.314666    0.000012
C        2.852314    0.732833    0.000066
C        3.886915   -0.200841    0.000073
H        4.363996   -2.305893    0.000023
H        1.991323   -3.045336   -0.000082
H        3.091022    1.793998    0.000107
H        4.921357    0.128941    0.000121
O       -0.078219   -1.474211   -0.000105
N        0.407618    1.300495   -0.000013
C        0.449477    2.155870    1.218872
H        1.375648    2.744806    1.247281
H       -0.409037    2.830489    1.216043
H        0.408124    1.517527    2.103025
C        0.449548    2.155842   -1.218916
H        1.375739    2.744750   -1.247297
H        0.408219    1.517481   -2.103057
H       -0.408944    2.830489   -1.216141
Pd      -1.402390    0.130191   -0.000012
H       -2.372615    1.370560    0.000015
C       -3.063319   -1.149550   -0.689774
C       -3.063233   -1.149611    0.689922
H       -2.534653   -1.922802   -1.240003
H       -3.745844   -0.520491   -1.252644
H       -2.534467   -1.922900    1.240002
H       -3.745684   -0.520608    1.252944

32
Pd-M-t_094, G=-686.248800 a.u.
C        2.490272    1.767419   -0.000082
C        1.386343    0.912274    0.000053
C        1.566601   -0.481251   -0.000005
C        2.868844   -0.990168   -0.000185
C        3.974310   -0.141769   -0.000321
C        3.780522    1.237391   -0.000271
H        2.358866    2.842009   -0.000050
H        3.027954   -2.063467   -0.000219
H        4.975489   -0.559476   -0.000466
H        4.630415    1.912316   -0.000379
C        0.431400   -2.265127    1.228060
H       -0.441441   -2.918992    1.217758
H        1.339523   -2.876982    1.254398
H        0.402139   -1.629953    2.114917
C       -0.135717    2.813125    0.000469
H       -1.215797    2.954226    0.000695
H        0.294713    3.262537    0.899652
H        0.294375    3.262765   -0.898761
N        0.410253   -1.403009    0.000165
C        0.431411   -2.265630   -1.227378
H        1.339535   -2.877491   -1.253476
H       -0.441416   -2.919506   -1.216799
H        0.402128   -1.630821   -2.114493
O        0.079612    1.389451    0.000255
Pd      -1.429500   -0.268703   -0.000048
H       -2.277278   -1.537286   -0.000195
C       -3.300882    0.756522    0.688505
C       -3.300590    0.756637   -0.689199
H       -2.937663    1.610054    1.256297
H       -3.860843    0.014429    1.249851
H       -2.937126    1.610256   -1.256705
H       -3.860316    0.014630   -1.250894

36
Pd-M-t_095, G=-992.315341 a.u.
C       -1.412690   -1.012218    0.012124
C       -1.727485    0.357607    0.033514
C       -3.070891    0.759202    0.125717
C       -4.093524   -0.181747    0.200155
C       -3.776910   -1.541304    0.178761
C       -2.448581   -1.952173    0.081936
H       -3.320435    1.816676    0.143182
H       -5.127044    0.141330    0.274630
H       -4.564483   -2.286482    0.234916
H       -2.228595   -3.014362    0.058276
N       -0.012791   -1.470117   -0.117203
P       -0.383558    1.592281   -0.053259
C        0.339912   -2.412540    0.980429
H       -0.268130   -3.324645    0.954656
H        1.387861   -2.702440    0.874700
H        0.197321   -1.916718    1.942812
C        0.166383   -2.135810   -1.440449
H        1.204631   -2.456356   -1.546299
H       -0.482231   -3.015040   -1.539824
H       -0.071729   -1.428371   -2.237288
C       -0.621185    2.741260    1.361390
H        0.146236    3.519672    1.319748
H       -1.609548    3.210850    1.326432
H       -0.514711    2.195872    2.302651
C       -0.684721    2.615072   -1.551263
H       -1.675201    3.080356   -1.513362
H        0.077545    3.397622   -1.609761
H       -0.615111    1.992661   -2.447166
Pd       1.485538    0.299316   -0.017360
H        2.267156    1.641500    0.014731
C        3.532488   -0.546410    0.903789
C        3.516840   -0.891742   -0.412177
H        3.203989   -1.236773    1.676745
H        4.005401    0.369080    1.244604
H        3.202583   -1.881430   -0.731461
H        3.974851   -0.260126   -1.168613

30
Pd-M-t_096, G=-1008.016420 a.u.
C        3.788070   -1.627219    0.000047
C        2.429752   -1.839514   -0.000126
C        1.299263   -0.948011   -0.000122
C        4.503658   -0.405947    0.000286
C        1.419548    0.491515    0.000018
C        3.960880    0.855563    0.000368
C        2.592314    1.223328    0.000228
H        4.395750   -2.528693   -0.000003
H        2.133612   -2.885194   -0.000298
H        5.587907   -0.479692    0.000410
H        4.657451    1.689554    0.000554
N        0.169119    1.302610   -0.000055
C        0.101649    2.158146   -1.233806
H        0.129917    1.516871   -2.116730
H       -0.838086    2.709196   -1.219820
H        0.932301    2.872205   -1.276306
H        2.456171    2.300406    0.000320
C        0.101369    2.157818    1.233898
H       -0.838335    2.708914    1.219818
H        0.129379    1.516309    2.116658
H        0.932054    2.871818    1.276785
S       -0.209759   -1.754904   -0.000415
Pd      -1.707488    0.151498   -0.000295
H       -2.587552    1.449843   -0.000360
C       -3.572598   -0.869797   -0.689283
C       -3.571627   -0.870006    0.691102
H       -3.217736   -1.730155   -1.250223
H       -4.127787   -0.122352   -1.247596
H       -3.215946   -1.730406    1.251451
H       -4.126019   -0.122616    1.250283

28
Pd-M-t_097, G=-969.576901 a.u.
C        1.447701   -1.013816    0.000026
C        1.615490    0.382786   -0.000015
C        2.897820    0.946350   -0.000057
C        4.033592    0.141408   -0.000061
C        3.881870   -1.248612   -0.000023
C        2.612170   -1.811442    0.000019
H        3.018487    2.025973   -0.000089
H        5.020734    0.594031   -0.000095
H        4.756417   -1.894131   -0.000025
H        2.492940   -2.890920    0.000047
N        0.432029    1.281141   -0.000014
C        0.439184    2.138891   -1.222750
H       -0.445235    2.777019   -1.215562
H        1.340879    2.763547   -1.257725
H        0.416234    1.496262   -2.104591
C        0.439284    2.138991    1.222652
H       -0.445137    2.777117    1.215484
H        0.416406    1.496435    2.104548
H        1.340978    2.763653    1.257505
S       -0.133545   -1.804183    0.000072
Pd      -1.461952    0.202523    0.000082
H       -2.284823    1.573272    0.000073
C       -3.316876   -0.795405   -0.690856
C       -3.317142   -0.795297    0.690469
H       -2.969285   -1.659706   -1.248554
H       -3.862317   -0.041664   -1.249601
H       -2.969749   -1.659580    1.248321
H       -3.862759   -0.041524    1.248997

32
Pd-M-t_098, G=-1009.236460 a.u.
C        1.528975    0.830673   -0.237098
C        1.622327   -0.548907    0.003182
C        2.895004   -1.132037    0.069418
C        4.045866   -0.366659   -0.105576
C        3.946232    1.001397   -0.361441
C        2.689129    1.593488   -0.433652
H        2.999166   -2.194989    0.258887
H        5.018638   -0.845001   -0.049895
H        4.837947    1.601055   -0.513202
H        2.597466    2.653419   -0.651268
N        0.425648   -1.404716    0.181946
C        0.431251   -2.009127    1.555863
H       -0.457627   -2.629609    1.673072
H        1.324818   -2.624779    1.706496
H        0.418907   -1.211422    2.300662
C        0.422570   -2.496933   -0.850578
H       -0.465015   -3.113129   -0.708282
H        0.400189   -2.049726   -1.845753
H        1.315048   -3.124618   -0.758373
S       -0.049998    1.687801   -0.342711
C       -0.089167    2.589161    1.262896
H        0.753872    3.281763    1.301235
H       -1.021052    3.159776    1.282130
H       -0.053185    1.896907    2.105403
Pd      -1.467452   -0.336638   -0.046431
H       -2.238360   -1.672484    0.136190
C       -3.464635    0.627476    0.349600
C       -3.367042    0.402399   -1.005723
H       -3.226713    1.598529    0.775423
H       -3.993952   -0.065328    0.996797
H       -3.037215    1.184593   -1.684455
H       -3.812777   -0.476985   -1.460828

22
Pd-M-t_099, G=-1010.737799 a.u.
C       -3.515784    1.740002   -0.000027
C       -4.394884    0.623532    0.000133
C       -4.056069   -0.706924    0.000215
C       -2.146030    1.779952   -0.000139
C       -2.758603   -1.282608    0.000153
C       -1.148364    0.731430   -0.000140
C       -1.529473   -0.674822   -0.000003
H       -4.004685    2.711203   -0.000065
H       -5.456136    0.857026    0.000199
H       -4.871579   -1.424530    0.000340
H       -1.680483    2.762151   -0.000253
H       -2.744077   -2.369633    0.000238
O        0.060474    1.096252   -0.000263
Cl      -0.158760   -1.822913   -0.000048
Pd       1.779623   -0.242996   -0.000108
H        2.925421   -1.254458    0.000049
C        3.321376    1.156118   -0.694316
C        3.321219    1.155889    0.695082
H        2.746949    1.894043   -1.249301
H        4.065211    0.596468   -1.253918
H        2.746641    1.893613    1.250179
H        4.064899    0.596025    1.254674

22
Pd-M-t_100, G=-650.372937 a.u.
C       -3.545785    1.537565    0.000068
C       -4.355963    0.369637    0.000029
C       -3.946240   -0.942696    0.000005
C       -2.178706    1.670831    0.000064
C       -2.617958   -1.439267    0.000014
C       -1.136114    0.677457    0.000009
C       -1.449315   -0.737521    0.000013
H       -4.096963    2.474911    0.000104
H       -5.428596    0.542779    0.000025
H       -4.721958   -1.702867   -0.000015
H       -1.776398    2.680552    0.000097
H       -2.498411   -2.520131    0.000020
O        0.071060    1.059350   -0.000012
F       -0.316177   -1.525956    0.000030
Pd       1.730333   -0.362293   -0.000078
H        2.825733   -1.426755   -0.000138
C        3.335138    0.918802   -0.698219
C        3.335784    0.918076    0.698476
H        2.812049    1.695775   -1.250924
H        4.053492    0.324815   -1.255863
H        2.813198    1.694440    1.252509
H        4.054597    0.323445    1.254834

26
Pd-M-t_101, G=-665.639089 a.u.
C        3.491910   -1.770689    0.000070
C        4.319712   -0.622685    0.000325
C        3.912254    0.690117    0.000383
C        2.121218   -1.859840   -0.000172
C        2.597825    1.220003    0.000214
C        1.094733   -0.854616   -0.000235
C        1.378083    0.583450   -0.000047
H        4.016098   -2.723407    0.000062
H        5.390928   -0.803203    0.000487
H        4.697443    1.441261    0.000583
H        1.692217   -2.858380   -0.000352
H        2.570358    2.303501    0.000298
O        0.208832    1.323029   -0.000208
O       -0.107640   -1.260427   -0.000484
C        0.250248    2.774597    0.000106
H        0.752434    3.132393    0.902463
H        0.752840    3.132773   -0.901874
H       -0.789880    3.091124   -0.000069
Pd      -1.703265    0.178148   -0.000340
H       -2.768503    1.284529   -0.000406
C       -3.336586   -1.082625   -0.695059
C       -3.336499   -1.081368    0.697029
H       -2.826210   -1.867512   -1.248190
H       -4.039276   -0.471913   -1.254134
H       -2.826036   -1.865212    1.251555
H       -4.039122   -0.469654    1.255085

24
Pd-M-t_102, G=-893.103689 a.u.
C        3.593536   -1.754892    0.004304
C        2.280767   -2.116091   -0.003684
C        1.249360   -1.105051   -0.006965
C        1.690675    0.328696   -0.002950
C        3.094918    0.637667    0.006006
C        4.010721   -0.370018    0.009971
H        4.361265   -2.523399    0.006358
H        1.962113   -3.152797   -0.007928
H        3.417256    1.673909    0.013469
H        5.071975   -0.143416    0.017825
O        0.031164   -1.423305   -0.012413
C        0.926005    3.179148    0.004658
H        1.720726    3.352672   -0.727795
H        0.065680    3.807005   -0.239738
H        1.288100    3.451850    1.003079
P        0.393133    1.429353   -0.011225
Pd      -1.515808    0.176331   -0.000780
H       -2.472248    1.379096    0.007631
C       -3.296345   -1.163039   -0.673962
C       -3.288344   -1.162084    0.694111
H       -2.762704   -1.925951   -1.236478
H       -3.952468   -0.503529   -1.235266
H       -2.748424   -1.924458    1.251348
H       -3.938158   -0.502065    1.262098

30
Pd-M-t_103, G=-971.707454 a.u.
C       -3.480525   -2.113455    0.000063
C       -2.114043   -2.149105    0.000093
C       -1.127809   -1.082835    0.000062
C       -4.361006   -0.992936   -0.000009
C       -1.470685    0.340202   -0.000004
C       -4.024859    0.335721   -0.000063
C       -2.721819    0.911338   -0.000057
H       -3.971459   -3.083812    0.000098
H       -1.643279   -3.128907    0.000149
H       -5.422170   -1.228528   -0.000023
H       -4.844419    1.049384   -0.000114
O        0.081564   -1.458110    0.000095
C       -0.186987    2.570229    1.461106
H       -0.160015    1.975430    2.377951
H        0.650640    3.274092    1.481595
H       -1.124239    3.134774    1.419909
H       -2.741565    2.000384   -0.000105
C       -0.186911    2.570096   -1.461249
H        0.650716    3.273959   -1.481757
H       -0.159889    1.975216   -2.378040
H       -1.124167    3.134643   -1.420153
P        0.013230    1.471140   -0.000017
Pd       1.734381   -0.029066    0.000066
H        2.775792    1.111467    0.000028
C        3.395706   -1.542137    0.681644
C        3.395001   -1.542639   -0.681984
H        2.800347   -2.257964    1.243212
H        4.093580   -0.931176    1.246899
H        2.799023   -2.258907   -1.242329
H        4.092258   -0.932121   -1.248480

20
Pd-M-t_104, G=-910.045962 a.u.
C       -1.365456    0.855627   -0.000035
C       -1.662823   -0.641434    0.000011
C       -3.028595   -1.064523    0.000065
C       -4.026765   -0.133126    0.000071
C       -3.755094    1.296769    0.000024
C       -2.489020    1.779403   -0.000027
H       -3.249993   -2.126857    0.000100
H       -5.062884   -0.458336    0.000110
H       -4.599738    1.979157    0.000030
H       -2.259889    2.839555   -0.000062
O       -0.193044    1.260974   -0.000079
S       -0.405959   -1.741073    0.000000
Pd       1.457878   -0.265872   -0.000057
H        2.439325   -1.433187   -0.000023
C        3.211954    1.025406   -0.686597
C        3.211930    1.025228    0.686899
H        2.704662    1.807521   -1.247147
H        3.862234    0.362325   -1.250346
H        2.704609    1.807206    1.247614
H        3.862180    0.362010    1.250521

22
Pd-M-t_105, G=-948.995467 a.u.
C        3.513623    1.687700   -0.000017
C        4.356333    0.563106    0.000035
C        3.957685   -0.762627    0.000073
C        2.135503    1.751825   -0.000049
C        2.662342   -1.304297    0.000069
C        1.122495    0.736816   -0.000038
C        1.397691   -0.710239    0.000028
H        4.018352    2.652143   -0.000037
H        5.426020    0.756772    0.000047
H        4.756317   -1.501799    0.000109
H        1.695636    2.746299   -0.000092
H        2.633455   -2.392103    0.000104
O       -0.081331    1.153901   -0.000084
S        0.034673   -1.811886    0.000084
Pd      -1.696384   -0.263114   -0.000140
H       -2.754501   -1.390759   -0.000066
C       -3.264349    1.181932    0.688829
C       -3.264598    1.182187   -0.688203
H       -2.684456    1.913466    1.245104
H       -3.988063    0.602791    1.253714
H       -2.684956    1.913808   -1.244627
H       -3.988627    0.603192   -1.252833

26
Pd-M-t_106, G=-988.633441 a.u.
C       -3.509207   -1.857672    0.282947
C       -4.366959   -0.771622   -0.050519
C       -4.004859    0.513954   -0.362170
C       -2.143532   -1.903606    0.350606
C       -2.696282    1.067568   -0.421173
C       -1.132613   -0.890524    0.112331
C       -1.464185    0.500003   -0.191817
H       -4.016507   -2.792335    0.509855
H       -5.430602   -0.995006   -0.055847
H       -4.807070    1.208617   -0.595405
H       -1.692879   -2.855591    0.619455
H       -2.676910    2.119949   -0.698659
O        0.068022   -1.278148    0.191937
S       -0.053584    1.640502   -0.388502
C       -0.120309    2.591128    1.191897
H       -0.051770    1.925661    2.052734
H        0.735610    3.269244    1.170280
H       -1.046253    3.169052    1.215319
Pd       1.729884    0.087178   -0.116511
H        2.822682    1.146728   -0.328474
C        3.314215   -1.272670    0.725085
C        3.342234   -1.407330   -0.644046
H        2.726072   -1.949783    1.339520
H        4.022370   -0.630613    1.241053
H        2.771887   -2.188869   -1.140253
H        4.070839   -0.875464   -1.248406

20
Pd-M-t_107, G=-972.291607 a.u.
C       -1.637178    0.666414    0.000056
C       -1.493799   -0.738211    0.000107
C       -2.713426   -1.462685   -0.000194
C       -3.945488   -0.823397   -0.000530
C       -4.034384    0.574805   -0.000567
C       -2.861829    1.326760   -0.000263
H       -2.638535   -2.545903   -0.000159
H       -4.852881   -1.421967   -0.000763
H       -4.998503    1.073423   -0.000823
H       -2.891333    2.411956   -0.000270
O       -0.351138   -1.401335    0.000384
Cl      -0.145037    1.661468    0.000524
Pd       1.416584   -0.423164    0.000481
H        2.113111   -1.780149    0.000315
C        3.314132    0.449473   -0.693877
C        3.315099    0.450922    0.690945
H        3.028060    1.335080   -1.255692
H        3.830804   -0.322978   -1.255185
H        3.029850    1.337718    1.251301
H        3.832542   -0.320381    1.253122

20
Pd-M-t_108, G=-611.926621 a.u.
C       -1.472590    0.726192   -0.000199
C       -1.456728   -0.679322   -0.000120
C       -2.730823   -1.289335    0.000125
C       -3.897143   -0.527073    0.000297
C       -3.851611    0.871378    0.000214
C       -2.608692    1.510947   -0.000042
H       -2.764985   -2.374586    0.000178
H       -4.858741   -1.033787    0.000494
H       -4.764283    1.458679    0.000347
H       -2.514442    2.592548   -0.000120
O       -0.344810   -1.408507   -0.000290
F       -0.224042    1.365587   -0.000442
Pd       1.363968   -0.340288   -0.000050
H        2.167211   -1.626176   -0.000120
C        3.152955    0.728330   -0.692019
C        3.152565    0.728217    0.692773
H        2.764114    1.576226   -1.251344
H        3.756522    0.023243   -1.255475
H        2.763441    1.575897    1.252231
H        3.755913    0.022965    1.256258

24
Pd-M-t_109, G=-627.174398 a.u.
C        2.273361   -1.858057    0.000014
C        1.200089   -0.941937    0.000003
C        1.555022    0.433000   -0.000026
C        2.870770    0.875894   -0.000035
C        3.908035   -0.064923   -0.000019
C        3.598450   -1.425888    0.000004
H        2.025502   -2.915492    0.000035
H        3.104593    1.935203   -0.000056
H        4.939773    0.272839   -0.000026
H        4.398196   -2.162432    0.000015
O       -0.058891   -1.343662    0.000024
O        0.443479    1.311483   -0.000056
C        0.677859    2.722576    0.000036
H       -0.303501    3.193353    0.000041
H        1.235649    3.012278    0.896977
H        1.235690    3.012386   -0.896843
Pd      -1.413738    0.232875    0.000022
H       -2.425507    1.433670    0.000043
C       -3.024026   -1.020476   -0.696179
C       -3.023984   -1.020567    0.696082
H       -2.505950   -1.803656   -1.242622
H       -3.728422   -0.413353   -1.256113
H       -2.505879   -1.803818    1.242395
H       -3.728360   -0.413523    1.256127

28
Pd-M-t_110, G=-933.248206 a.u.
C       -3.494145   -1.953716    0.000025
C       -2.141059   -2.249743    0.000058
C       -1.160272   -1.217763    0.000044
C       -1.646496    0.126795   -0.000005
C       -3.024791    0.404715   -0.000038
C       -3.956543   -0.624818   -0.000024
H       -4.214437   -2.769249    0.000037
H       -1.789685   -3.277562    0.000098
H       -3.367730    1.438649   -0.000075
H       -5.020577   -0.408491   -0.000051
O        0.115441   -1.519343    0.000078
C       -0.631295    2.505706   -1.446719
H       -1.635351    2.943360   -1.417794
H        0.113064    3.307735   -1.443454
H       -0.521761    1.927574   -2.367903
C       -0.631410    2.505845    1.446568
H       -1.635460    2.943502    1.417520
H       -0.521954    1.927803    2.367818
H        0.112954    3.307871    1.443286
P       -0.358859    1.394652   -0.000011
Pd       1.505748    0.082002    0.000052
H        2.459032    1.331541    0.000040
C        3.198032   -1.375124    0.681224
C        3.197588   -1.375466   -0.681454
H        2.591543   -2.085269    1.236348
H        3.888875   -0.758361    1.248242
H        2.590729   -2.085846   -1.235871
H        3.888075   -0.758960   -1.249187

22
Pd-M-t_111, G=-948.982084 a.u.
C       -3.834772    1.216139    0.000251
C       -4.454313   -0.026589    0.000415
C       -3.814109   -1.272037    0.000365
C       -2.471715    1.532525   -0.000008
C       -2.461655   -1.564592    0.000155
C       -1.315478    0.736079   -0.000196
C       -1.300845   -0.734538   -0.000069
H       -4.498560    2.078584    0.000332
H       -5.541343   -0.035635    0.000601
H       -4.470411   -2.140321    0.000512
H       -2.259097    2.599123   -0.000094
H       -2.194122   -2.618374    0.000158
O       -0.186217   -1.373107   -0.000178
S        0.208699    1.567608   -0.000610
Pd       1.647677   -0.420633   -0.000343
H        2.415044   -1.789137   -0.000123
C        3.523394    0.475081   -0.691858
C        3.522075    0.475379    0.694315
H        3.226978    1.358613   -1.249880
H        4.050510   -0.292130   -1.250007
H        3.224609    1.358756    1.252022
H        4.048318   -0.291894    1.253201

24
Pd-M-t_112, G=-950.178754 a.u.
C       -1.650227    0.346650   -0.208827
C       -1.232553   -0.976245    0.111513
C       -2.275099   -1.924861    0.303048
C       -3.609061   -1.573232    0.166164
C       -3.989957   -0.263887   -0.171710
C       -2.998959    0.691225   -0.366973
H       -1.983478   -2.940393    0.554933
H       -4.374239   -2.331577    0.316669
H       -5.036952   -0.001859   -0.288404
H       -3.263400    1.709363   -0.644615
O        0.022719   -1.335866    0.224869
S       -0.379290    1.593178   -0.466885
C       -0.439138    2.555487    1.105293
H        0.373537    3.284808    1.073516
H       -1.400797    3.071341    1.154397
H       -0.321334    1.893011    1.963535
Pd       1.470497    0.144561   -0.129360
H        2.525965    1.272916   -0.382894
C        3.021428   -1.154886    0.815808
C        3.059108   -1.377947   -0.541570
H        2.404111   -1.775521    1.458912
H        3.735438   -0.493665    1.297577
H        2.470745   -2.176269   -0.985309
H        3.801187   -0.899685   -1.173036

24
Pd-M-t_113, G=-1011.926841 a.u.
C        3.995871    0.412560    0.411990
C        2.835321    1.170639    0.240214
C        1.625490    0.537473   -0.048516
C        1.605463   -0.859196   -0.146475
C        2.755812   -1.619820    0.025282
C        3.962184   -0.975948    0.304187
H        4.927663    0.921346    0.636327
H        2.883535    2.248062    0.338627
H        2.704919   -2.700036   -0.059077
H        4.864040   -1.563257    0.439720
O        0.437323    1.242460   -0.243239
C        0.528426    2.679119   -0.454840
H       -0.458639    2.993164   -0.786867
H        0.791291    3.179261    0.480321
H        1.268893    2.881442   -1.231447
Cl       0.089733   -1.717652   -0.506721
Pd      -1.506072    0.263166    0.061644
H       -2.277359    1.533079    0.384429
C       -3.497373   -0.575906   -0.337991
C       -3.234197   -0.694924    1.021288
H       -3.304664   -1.399655   -1.021752
H       -4.127062    0.224264   -0.716907
H       -2.823147   -1.613219    1.434749
H       -3.656205    0.006314    1.735571

24
Pd-M-t_114, G=-651.564682 a.u.
C        3.989584    0.104969   -0.000005
C        2.895588    0.977038   -0.000029
C        1.602136    0.455960   -0.000016
C        1.450893   -0.931207   -0.000005
C        2.515484   -1.808995    0.000018
C        3.808155   -1.277027    0.000024
H        4.991138    0.522141   -0.000016
H        3.064362    2.046731   -0.000077
H        2.328981   -2.877601    0.000027
H        4.662826   -1.944718    0.000042
O        0.441979    1.232431   -0.000066
F        0.162076   -1.450342   -0.000035
C        0.594673    2.677259    0.000164
H       -0.414011    3.083419    0.000317
H        1.128376    2.988666    0.901141
H        1.128235    2.988973   -0.900790
Pd      -1.479390    0.179166   -0.000057
H       -2.393755    1.380496    0.000022
C       -3.259506   -0.883141   -0.695355
C       -3.259254   -0.883339    0.695590
H       -2.851447   -1.722300   -1.255477
H       -3.881611   -0.190008   -1.254834
H       -2.851004   -1.722584    1.255443
H       -3.881189   -0.190302    1.255376

32
Pd-M-t_115, G=-972.879464 a.u.
C       -2.916740   -1.475635   -0.000193
C       -1.677644   -0.832124   -0.000087
C       -1.597792    0.572860    0.000053
C       -2.792356    1.309615    0.000091
C       -4.033673    0.678368    0.000002
C       -4.087325   -0.714218   -0.000148
H       -2.993520   -2.554776   -0.000325
H       -2.750429    2.395411    0.000199
H       -4.945779    1.265934    0.000043
H       -5.045355   -1.224819   -0.000233
C        0.011046    2.538354    1.455621
H        0.936738    3.122954    1.477191
H       -0.836137    3.230175    1.412058
H       -0.055128    1.953770    2.377464
C       -0.569779   -3.011312    0.000153
H        0.454494   -3.371909    0.000313
H       -1.090056   -3.347362    0.900413
H       -1.089893   -3.347733   -0.900061
C        0.011007    2.538490   -1.455295
H       -0.836138    3.230349   -1.411617
H        0.936724    3.123051   -1.476881
H       -0.055253    1.953986   -2.377182
O       -0.478846   -1.560116   -0.000138
P        0.032450    1.404661    0.000110
Pd       1.498632   -0.576924    0.000035
H        2.284371   -1.940638   -0.000210
C        3.432902    0.227947   -0.693930
C        3.433815    0.226477    0.693378
H        3.191332    1.127399   -1.252917
H        3.912868   -0.570712   -1.251165
H        3.192802    1.124761    1.254484
H        3.914565   -0.573239    1.248406

26
Pd-M-t_116, G=-988.603690 a.u.
C        3.808738   -1.506297   -0.051210
C        4.507158   -0.300336    0.149615
C        3.951337    0.956909    0.254321
C        2.448033   -1.724901   -0.144588
C        2.596706    1.338264    0.160233
C        1.319586   -0.852046   -0.088687
C        1.444234    0.590027   -0.023106
H        4.421840   -2.400955   -0.126023
H        5.588462   -0.370155    0.228076
H        4.640654    1.780883    0.417686
H        2.163167   -2.765728   -0.272899
H        2.450616    2.406941    0.256887
O        0.243632    1.263385   -0.135843
C        0.223848    2.712646   -0.302579
H        0.508403    3.201438    0.632340
H        0.888137    2.997433   -1.121544
H       -0.805519    2.955197   -0.551302
S       -0.200911   -1.649223   -0.124642
Pd      -1.742147    0.250641    0.030120
H       -2.637801    1.525847    0.136760
C       -3.619318   -0.720896   -0.547654
C       -3.525431   -0.729855    0.840535
H       -3.314592   -1.583831   -1.133748
H       -4.225858    0.020582   -1.058830
H       -3.143010   -1.599644    1.368042
H       -4.059585    0.001918    1.438763

24
Pd-M-t_117, G=-950.159552 a.u.
C        4.048200    0.285790    0.000133
C        2.906178    1.090212    0.000079
C        1.643592    0.497699   -0.000021
C        1.477653   -0.901074   -0.000054
C        2.648393   -1.680170   -0.000014
C        3.915426   -1.101938    0.000083
H        5.029165    0.751499    0.000204
H        3.018355    2.167661    0.000098
H        2.541385   -2.760850   -0.000046
H        4.796769   -1.737322    0.000121
O        0.469284    1.274132   -0.000149
C        0.603000    2.705460    0.000185
H       -0.410043    3.099224    0.000119
H        1.136844    3.032866    0.898019
H        1.137091    3.033259   -0.897359
S       -0.103529   -1.698780   -0.000091
Pd      -1.468853    0.293960   -0.000175
H       -2.321657    1.641119   -0.000187
C       -3.278121   -0.679613   -0.695989
C       -3.277640   -0.679544    0.696890
H       -2.943323   -1.550912   -1.250705
H       -3.846824    0.059216   -1.251436
H       -2.942484   -1.550808    1.251446
H       -3.845931    0.059358    1.252665

28
Pd-M-t_118, G=-989.817281 a.u.
C       -3.964394    0.577043   -0.493349
C       -2.830844    1.296172   -0.101396
C       -1.620778    0.627780    0.073554
C       -1.540709   -0.759520   -0.145904
C       -2.682324   -1.459939   -0.547751
C       -3.897608   -0.796041   -0.716994
H       -4.900908    1.108424   -0.630616
H       -2.907648    2.365359    0.051526
H       -2.609005   -2.527340   -0.732284
H       -4.777949   -1.347437   -1.029792
O       -0.454777    1.290762    0.468793
C       -0.560806    2.676028    0.891680
H        0.416292    2.938522    1.290602
H       -0.804856    3.312824    0.037630
H       -1.321447    2.758239    1.671353
S        0.002081   -1.662695    0.040251
C       -0.017235   -2.090834    1.832472
H        0.905120   -2.639636    2.038520
H       -0.066803   -1.192282    2.449414
H       -0.875152   -2.737187    2.027657
Pd       1.471026    0.401921   -0.099049
H        2.233783    1.744798   -0.166577
C        3.482904   -0.491900   -0.052486
C        3.128284   -0.284410   -1.378113
H        3.348570   -1.464226    0.414296
H        4.132428    0.206578    0.467067
H        2.693532   -1.084305   -1.972302
H        3.492843    0.580069   -1.924877

28
Pd-M-t_119, G=-1318.007229 a.u.
C       -4.168734   -0.076449   -0.000117
C       -3.058507    0.764828   -0.000106
C       -1.749593    0.248065   -0.000022
C       -1.615864   -1.145642    0.000051
C       -2.708489   -2.007140    0.000041
C       -3.992648   -1.461152   -0.000044
H       -5.167366    0.348255   -0.000184
H       -3.211778    1.840406   -0.000164
H       -2.560452   -3.081486    0.000098
H       -4.852168   -2.124023   -0.000052
P       -0.312730    1.392099    0.000000
C       -0.533553    2.480775    1.463915
H        0.262769    3.230773    1.472168
H       -1.503548    2.987099    1.434771
H       -0.464907    1.887224    2.379390
C       -0.533410    2.480704   -1.463989
H        0.262922    3.230691   -1.472207
H       -0.464690    1.887108   -2.379429
H       -1.503401    2.987043   -1.434956
Cl      -0.005614   -1.923698    0.000159
Pd       1.605861    0.106749    0.000071
H        2.338472    1.456728    0.000017
C        3.604627   -0.955576    0.681647
C        3.604096   -0.956159   -0.682116
H        3.237556   -1.807924    1.248838
H        4.110089   -0.177271    1.246414
H        3.236601   -1.808951   -1.248364
H        4.109147   -0.178305   -1.247873

30
Pd-M-t_120, G=-1294.676700 a.u.
C        3.809873   -1.869966    0.000755
C        2.444904   -2.028937    0.000515
C        1.366959   -1.072996    0.000169
C        4.583842   -0.680509    0.000730
C        1.566353    0.359440    0.000020
C        4.116426    0.610488    0.000450
C        2.765086    1.047732    0.000135
H        4.380994   -2.795205    0.000996
H        2.102947   -3.060567    0.000595
H        5.662655   -0.813737    0.000954
H        4.859944    1.403143    0.000472
C        0.205352    2.524241   -1.464354
H        0.185818    1.926032   -2.379321
H       -0.648877    3.207442   -1.482048
H        1.129845    3.109363   -1.430689
H        2.678454    2.132633   -0.000046
C        0.204982    2.524762    1.463216
H       -0.649260    3.207958    1.480444
H        0.185218    1.926873    2.378387
H        1.129477    3.109882    1.429575
S       -0.190878   -1.793652   -0.000071
P        0.023496    1.423771   -0.000397
Pd      -1.793555    0.060369   -0.000389
H       -2.673840    1.365909   -0.000988
C       -3.700888   -1.160472   -0.680671
C       -3.707264   -1.149321    0.682760
H       -3.270081   -1.989126   -1.236704
H       -4.254492   -0.421903   -1.252992
H       -3.281051   -1.968592    1.256018
H       -4.266353   -0.401959    1.237987

28
Pd-M-t_121, G=-1256.234793 a.u.
C        4.158808   -0.206897   -0.000031
C        3.089569    0.683076   -0.000034
C        1.765321    0.215578   -0.000013
C        1.488505   -1.171482    0.000015
C        2.587648   -2.056876    0.000018
C        3.894104   -1.582633   -0.000005
H        5.180640    0.160868   -0.000050
H        3.287014    1.753464   -0.000055
H        2.396188   -3.125838    0.000038
H        4.718405   -2.291727   -0.000002
P        0.346330    1.359611   -0.000003
C        0.580208    2.474514   -1.450038
H       -0.206490    3.234326   -1.452302
H        1.560359    2.962660   -1.419828
H        0.501983    1.886994   -2.368636
C        0.580206    2.474456    1.450078
H       -0.206488    3.234271    1.452372
H        0.501978    1.886897    2.368652
H        1.560360    2.962597    1.419889
S       -0.153400   -1.839505    0.000045
Pd      -1.573483    0.138073    0.000002
H       -2.378541    1.519564   -0.000019
C       -3.494134   -1.020695   -0.681951
C       -3.494290   -1.020506    0.681857
H       -3.071256   -1.848141   -1.244161
H       -4.034172   -0.266557   -1.246071
H       -3.071535   -1.847808    1.244371
H       -4.034450   -0.266223    1.245663

32
Pd-M-t_122, G=-1295.896788 a.u.
C        4.178445    0.105523   -0.138860
C        3.067004    0.934109    0.006152
C        1.766390    0.405257   -0.028972
C        1.605295   -0.978785   -0.215979
C        2.720411   -1.807830   -0.383541
C        4.004461   -1.265979   -0.335412
H        5.176632    0.530921   -0.107498
H        3.218244    2.000780    0.147840
H        2.585607   -2.870820   -0.559931
H        4.866172   -1.913789   -0.463049
P        0.306743    1.507033    0.137045
C        0.501800    2.798780   -1.155682
H       -0.308047    3.527131   -1.055441
H        1.462873    3.313573   -1.057906
H        0.438628    2.340268   -2.146092
C        0.506340    2.391346    1.736195
H       -0.302246    3.120251    1.843275
H        0.446325    1.680156    2.564212
H        1.468273    2.912213    1.779186
S       -0.030078   -1.750418   -0.301095
C       -0.091055   -2.636553    1.311452
H       -0.018794   -1.937611    2.145795
H       -1.045931   -3.166125    1.344280
H        0.723312   -3.362764    1.347259
Pd      -1.558374    0.193690   -0.068228
H       -2.272554    1.582058    0.085051
C       -3.343747   -1.294749   -0.335441
C       -3.912960   -0.053318   -0.251757
H       -3.286274   -1.937563    0.539304
H       -3.137181   -1.753456   -1.298805
H       -4.304247    0.324955    0.687855
H       -4.159815    0.514477   -1.143927

22
Pd-M-t_123, G=-1333.701878 a.u.
C       -3.854864    1.497790    0.000021
C       -4.612814    0.303064    0.000062
C       -4.126835   -0.984266    0.000070
C       -2.489398    1.678101   -0.000021
C       -2.776422   -1.403342    0.000041
C       -1.385005    0.755667   -0.000032
C       -1.610312   -0.664981   -0.000000
H       -4.435222    2.417021    0.000019
H       -5.693130    0.420842    0.000089
H       -4.855675   -1.789770    0.000103
H       -2.166477    2.715482   -0.000055
H       -2.641359   -2.481715    0.000054
S        0.153129    1.506645   -0.000139
Cl      -0.175788   -1.734888   -0.000003
Pd       1.834302   -0.315807   -0.000043
H        2.817569   -1.518986    0.000020
C        3.616395    0.799069   -0.693637
C        3.616040    0.799310    0.694029
H        3.207653    1.636298   -1.253392
H        4.230017    0.097581   -1.250986
H        3.207022    1.636727    1.253301
H        4.229344    0.097974    1.251923

26
Pd-M-t_124, G=-1311.598664 a.u.
C       -3.826967   -1.641815    0.211513
C       -4.580316   -0.475336   -0.070638
C       -4.089833    0.780429   -0.339040
C       -2.463511   -1.816301    0.265426
C       -2.735354    1.193032   -0.389035
C       -1.363459   -0.907778    0.070546
C       -1.555276    0.500367   -0.182782
H       -4.411754   -2.537302    0.406817
H       -5.660780   -0.593295   -0.074771
H       -4.817186    1.561603   -0.542302
H       -2.140762   -2.828124    0.495673
H       -2.611788    2.244620   -0.640317
S        0.175565   -1.653357    0.166360
S       -0.085915    1.570803   -0.373818
C       -0.182629    2.591453    1.159404
H       -0.140357    1.960935    2.047708
H        0.683661    3.255328    1.126681
H       -1.100244    3.182431    1.138577
Pd       1.791058    0.174847   -0.101667
H        2.725650    1.423954   -0.232418
C        3.601874   -0.953420    0.680567
C        3.659862   -0.986409   -0.692965
H        3.174413   -1.777508    1.245246
H        4.160296   -0.213378    1.246421
H        3.264449   -1.830731   -1.251779
H        4.264987   -0.275971   -1.247529

20
Pd-M-t_125, G=-1295.286795 a.u.
C        2.833407    1.534219   -0.000004
C        1.684727    0.744421   -0.000143
C        1.704015   -0.656123   -0.000012
C        2.988862   -1.245546    0.000298
C        4.149208   -0.481505    0.000435
C        4.080240    0.915504    0.000283
H        2.745775    2.615837   -0.000113
H        3.051603   -2.329755    0.000427
H        5.114927   -0.979262    0.000672
H        4.983016    1.518440    0.000399
S        0.310218   -1.756143   -0.000307
Cl       0.127081    1.621695   -0.000482
Pd      -1.538296   -0.345086   -0.000093
H       -2.335422   -1.654850    0.000438
C       -3.386660    0.758626    0.688967
C       -3.387245    0.758580   -0.687683
H       -3.004008    1.605595    1.252671
H       -3.955708    0.026409    1.253231
H       -3.005062    1.605601   -1.251628
H       -3.956695    0.026373   -1.251556

24
Pd-M-t_126, G=-1273.168403 a.u.
C       -1.646552    0.605778   -0.218164
C       -1.714419   -0.770541    0.075735
C       -2.996569   -1.358336    0.108423
C       -4.142954   -0.613340   -0.143971
C       -4.055449    0.749838   -0.447354
C       -2.801805    1.352421   -0.488610
H       -3.075410   -2.418469    0.331296
H       -5.113315   -1.102147   -0.113416
H       -4.948506    1.330302   -0.658540
H       -2.707953    2.406414   -0.736723
S       -0.066741    1.463458   -0.263742
S       -0.323179   -1.826288    0.407946
C       -0.038370    2.205614    1.420132
H       -0.114338    1.422283    2.176114
H        0.908968    2.739999    1.529606
H       -0.866678    2.911353    1.514689
Pd       1.517434   -0.471008   -0.023312
H        2.330221   -1.783956    0.178439
C        3.308408    0.380518   -1.114380
C        3.444155    0.710506    0.214088
H        2.886928    1.083125   -1.828011
H        3.803703   -0.490236   -1.531646
H        3.145462    1.688394    0.582033
H        4.049027    0.109835    0.885857

24
Pd-M-t_127, G=-1334.928687 a.u.
C        2.774641   -1.710111    0.215852
C        1.655760   -0.884027    0.185656
C        1.742480    0.458576   -0.202895
C        2.993761    0.960484   -0.588862
C        4.124853    0.145534   -0.558478
C        4.014483   -1.185139   -0.155265
H        2.678326   -2.747093    0.518781
H        3.072500    1.991799   -0.919704
H        5.085704    0.549575   -0.859928
H        4.889088   -1.827531   -0.136417
S        0.353252    1.604991   -0.270026
C        0.410471    2.367221    1.409666
H        1.358861    2.899859    1.504356
H       -0.418658    3.076645    1.458047
H        0.312033    1.610949    2.189004
Cl       0.104961   -1.620580    0.656807
Pd      -1.581544    0.191581   -0.174188
H       -2.402468    1.388201   -0.644695
C       -3.351431   -1.047181   -0.901950
C       -3.550474   -0.775953    0.431143
H       -2.881813   -1.973473   -1.225115
H       -3.822894   -0.447951   -1.675598
H       -3.257296   -1.486260    1.200833
H       -4.186008    0.046113    0.748570

26
Pd-M-t_128, G=-603.873358 a.u.
C        2.860790    1.399960    0.000005
C        0.448281    2.120507    0.000063
C        3.428788    0.170751   -0.000026
C        1.198527   -0.168630    0.000001
H        4.467287   -0.122799   -0.000046
N        2.395990   -0.771821   -0.000030
N        1.484351    1.179744    0.000022
C        2.629009   -2.219461   -0.000028
H        3.192579   -2.497755   -0.893919
H        3.192291   -2.497809    0.894030
H        1.664139   -2.723329   -0.000199
H        0.754469    3.167461    0.000087
H        3.298521    2.386425    0.000011
N       -0.755900    1.708195    0.000071
C       -1.847909    2.675639    0.000121
H       -2.468891    2.511768   -0.885965
H       -2.468840    2.511735    0.886236
H       -1.491065    3.712176    0.000127
Pd      -0.783968   -0.570426   -0.000018
H       -0.508499   -2.088568   -0.000106
C       -2.963057   -1.046418    0.682257
C       -2.963255   -1.045221   -0.682341
H       -3.244341   -0.162781    1.249587
H       -2.849066   -1.967070    1.246826
H       -3.244739   -0.160575   -1.247996
H       -2.849437   -1.964859   -1.248599

22
Pd-M-t_129, G=-584.463901 a.u.
C        2.947659    1.127758    0.000130
C        0.670864    2.215026    0.000093
C        3.307244   -0.173998    0.000065
C        1.046839   -0.166160   -0.000048
H        4.284484   -0.632616    0.000087
N        2.132748   -0.943311   -0.000048
N        1.547514    1.130721    0.000058
C        2.139801   -2.411082   -0.000095
H        2.654596   -2.770816   -0.894209
H        2.654041   -2.770891    0.894310
H        1.109451   -2.761895   -0.000432
O       -0.537584    2.048327    0.000040
H        1.140897    3.205305    0.000167
H        3.536989    2.032182    0.000215
Pd      -0.978701   -0.249494   -0.000080
H       -0.973081   -1.775178   -0.000253
C       -3.199317   -0.270091    0.683036
C       -3.199481   -0.268895   -0.682729
H       -3.261502    0.658207    1.246701
H       -3.303158   -1.191991    1.248260
H       -3.261801    0.660403   -1.244727
H       -3.303470   -1.189801   -1.249547

22
Pd-M-t_130, G=-907.426335 a.u.
C        3.053009    0.993149    0.000169
C        0.871028    2.181301    0.000026
C        3.368900   -0.317350    0.000143
C        1.105112   -0.236981   -0.000030
H        4.329596   -0.809489    0.000200
N        2.168574   -1.046754    0.000017
N        1.650855    1.048562    0.000059
C        2.149038   -2.514183   -0.000058
H        2.659040   -2.880819   -0.894303
H        2.658960   -2.880909    0.894195
H        1.113853   -2.848736   -0.000124
H        1.433643    3.113567    0.000091
H        3.670180    1.878485    0.000256
S       -0.768742    2.167449   -0.000120
Pd      -0.917852   -0.395300   -0.000120
H       -0.785531   -1.937129   -0.000058
C       -3.140210   -0.671074    0.682731
C       -3.140452   -0.671361   -0.682094
H       -3.332562    0.237197    1.248550
H       -3.113602   -1.598706    1.247132
H       -3.333024    0.236704   -1.248171
H       -3.114052   -1.599199   -1.246165

25
Pd-M-t_131, G=-586.651129 a.u.
C        1.655716    0.747354   -0.000003
C        3.047189    0.832734   -0.000013
C        3.795947   -0.347923   -0.000003
C        3.125671   -1.566939    0.000015
C        1.725798   -1.567609    0.000023
N        1.004194   -0.444786    0.000016
H        4.880602   -0.310180   -0.000010
H        3.533765    1.802942   -0.000028
H        3.664480   -2.508278    0.000022
H        1.171874   -2.501691    0.000036
C        0.813445    1.949406   -0.000014
H        1.307227    2.924270   -0.000035
N       -0.467452    1.865871   -0.000003
C       -1.289545    3.075085   -0.000017
H       -1.932373    3.063100   -0.884585
H       -1.932361    3.063132    0.884559
H       -0.673750    3.980912   -0.000038
Pd      -1.212910   -0.104777    0.000019
H       -2.682230    0.354047   -0.000012
C       -2.023894   -2.082479   -0.688338
C       -2.024045   -2.082473    0.688241
H       -1.205114   -2.519280   -1.254939
H       -2.923753   -1.850260   -1.249996
H       -1.205388   -2.519269    1.255022
H       -2.924026   -1.850252    1.249701

23
Pd-M-t_132, G=-548.151598 a.u.
C       -1.861049    0.713602    0.000011
C       -3.263722    0.631289    0.000028
C       -3.581327   -0.735084    0.000016
C       -2.363297   -1.433972   -0.000008
N       -1.328214   -0.566856   -0.000010
H       -3.954051    1.465789    0.000048
H       -4.569367   -1.176764    0.000024
H       -2.193367   -2.502265   -0.000022
C       -0.956018    1.805797    0.000013
H       -1.350529    2.827522    0.000028
N        0.331025    1.598527   -0.000004
C        1.242192    2.724908   -0.000010
H        0.711165    3.687595    0.000028
H        1.891603    2.694108    0.884949
H        1.891544    2.694145   -0.885014
Pd       0.713578   -0.593779   -0.000025
H        0.749173   -2.148645   -0.000041
C        2.825292   -0.606010   -0.689262
C        2.825234   -0.606073    0.689377
H        2.935917    0.317803   -1.250413
H        2.952048   -1.525750   -1.251364
H        2.935809    0.317699    1.250606
H        2.951942   -1.525854    1.251422

21
Pd-M-t_133, G=-567.234002 a.u.
C        1.639735    0.836545   -0.000013
C        3.023126    0.985562   -0.000146
C        3.826128   -0.161258   -0.000185
C        3.208489   -1.406382   -0.000082
C        1.807871   -1.480576    0.000056
N        1.039026   -0.387216    0.000082
H        4.908048   -0.076564   -0.000289
H        3.461463    1.978889   -0.000215
H        3.788111   -2.323318   -0.000101
H        1.296622   -2.435772    0.000148
C        0.736418    2.004366    0.000042
H        1.192522    3.005173    0.000008
O       -0.487801    1.889796    0.000119
Pd      -1.094650   -0.291854    0.000157
H       -1.323446   -1.798736    0.000127
C       -3.209756   -0.128898    0.689386
C       -3.209439   -0.128955   -0.690175
H       -3.206384    0.804030    1.248646
H       -3.432031   -1.031366    1.251485
H       -3.205807    0.804024   -1.249349
H       -3.431424   -1.031364   -1.252480

23
Pd-M-t_134, G=-568.387459 a.u.
C       -1.340430    1.657409    0.000211
H       -1.983457    2.540335    0.000409
N       -0.054464    1.787805    0.000064
C        0.538112    3.127649    0.000137
H        1.168826    3.240890    0.886363
H        1.168701    3.241039   -0.886157
H       -0.234123    3.904319    0.000257
C       -1.998720    0.387186    0.000113
C       -3.315172    0.002740    0.000171
O       -1.195422   -0.743037   -0.000085
C       -3.332209   -1.423047   -0.000009
H       -4.171283    0.663728    0.000321
C       -2.031965   -1.828432   -0.000161
H       -4.201578   -2.064853   -0.000023
H       -1.552471   -2.795267   -0.000321
Pd       1.072742    0.013764   -0.000257
H        2.373744    0.788052   -0.000251
C        2.291716   -1.743070    0.689034
C        2.291981   -1.743518   -0.687970
H        1.581787   -2.342200    1.255048
H        3.122887   -1.328548    1.252283
H        1.582255   -2.343092   -1.253767
H        3.123328   -1.329393   -1.251252

25
Pd-M-t_135, G=-873.250590 a.u.
C       -1.659470    0.930970    0.000038
C       -3.047074    1.120054    0.000115
C       -3.895966    0.012776    0.000073
C       -3.337247   -1.261295   -0.000040
C       -1.944359   -1.376992   -0.000111
N       -1.120054   -0.325042   -0.000083
H       -4.972966    0.148224    0.000134
H       -3.450278    2.127238    0.000214
H       -3.953219   -2.153766   -0.000074
H       -1.477833   -2.357271   -0.000188
C       -0.747770    2.070596    0.000109
H       -1.181629    3.067441    0.000268
C        1.900798    3.333935    0.000167
H        2.540989    3.351475    0.887818
H        2.541073    3.351732   -0.887418
H        1.247570    4.210615    0.000260
P        0.903657    1.797461   -0.000084
Pd       1.153282   -0.475990   -0.000141
H        2.692421   -0.354812   -0.000178
C        1.473925   -2.676195    0.684274
C        1.473731   -2.676472   -0.683611
H        0.573103   -2.888765    1.254919
H        2.401797   -2.633796    1.247275
H        0.572704   -2.889333   -1.253821
H        2.401390   -2.634323   -1.246983

21
Pd-M-t_136, G=-890.199860 a.u.
C        1.745074    0.757318    0.000113
C        3.142678    0.828232    0.000398
C        3.894093   -0.350075    0.000389
C        3.220062   -1.564317    0.000087
C        1.817123   -1.568878   -0.000187
N        1.092066   -0.444782   -0.000167
H        4.978648   -0.312117    0.000606
H        3.629138    1.798222    0.000624
H        3.752838   -2.509169    0.000055
H        1.266323   -2.500700   -0.000428
C        0.961404    1.981137    0.000115
H        1.531994    2.910057    0.000317
S       -0.677876    2.078512   -0.000121
Pd      -1.046619   -0.427762   -0.000420
H       -1.124360   -1.972006   -0.000559
C       -3.182379   -0.523358    0.690173
C       -3.183294   -0.522681   -0.688172
H       -3.317811    0.396468    1.253528
H       -3.269031   -1.449850    1.250058
H       -3.319593    0.397743   -1.250337
H       -3.270677   -1.448575   -1.248936

19
Pd-M-t_137, G=-528.754295 a.u.
C        1.814581    0.737112   -0.000001
C        3.214391    0.548082   -0.000166
C        3.426434   -0.829997   -0.000232
C        2.151842   -1.439289   -0.000107
N        1.186717   -0.508143    0.000013
H        3.964182    1.329232   -0.000223
H        4.376906   -1.347393   -0.000353
H        1.909724   -2.494054   -0.000107
C        0.995848    1.883248    0.000140
H        1.467309    2.877002    0.000152
O       -0.266379    1.825523    0.000277
Pd      -0.850775   -0.328766    0.000187
H       -1.097903   -1.849910   -0.000061
C       -2.928054    0.003539    0.688896
C       -2.927390    0.004388   -0.689890
H       -2.849043    0.933844    1.245412
H       -3.225349   -0.875752    1.252050
H       -2.847813    0.935072   -1.245692
H       -3.224267   -0.874484   -1.253923

19
Pd-M-t_138, G=-851.730101 a.u.
C        1.950585    0.601562    0.000059
C        3.339347    0.273118    0.000135
C        3.424185   -1.108059    0.000070
C        2.088042   -1.593679   -0.000047
N        1.212361   -0.585808   -0.000053
H        4.153857    0.986214    0.000230
H        4.319043   -1.716193    0.000101
H        1.751792   -2.622038   -0.000125
C        1.313096    1.832370    0.000084
H        1.932400    2.728683    0.000171
S       -0.369281    2.039136   -0.000008
Pd      -0.841715   -0.447635   -0.000129
H       -0.971260   -2.007668   -0.000243
C       -2.955257   -0.335849    0.689309
C       -2.955496   -0.335252   -0.688758
H       -3.002281    0.593099    1.250493
H       -3.133253   -1.248390    1.249557
H       -3.002735    0.594098   -1.249255
H       -3.133692   -1.247394   -1.249597

19
Pd-M-t_139, G=-548.963014 a.u.
C       -1.934806    0.745712    0.000008
C       -3.297678    0.570669   -0.000062
C       -3.540935   -0.831110   -0.000107
C       -2.320838   -1.442491   -0.000061
O       -1.322894   -0.507392    0.000012
H       -4.038099    1.359744   -0.000082
H       -4.501347   -1.326787   -0.000166
H       -2.000904   -2.473658   -0.000066
C       -1.054047    1.874482    0.000061
H       -1.513382    2.871734    0.000057
O        0.184265    1.766914    0.000085
Pd       0.961343   -0.329984    0.000091
H        1.406106   -1.790211    0.000002
C        2.995652    0.051901   -0.696457
C        2.995932    0.051622    0.696000
H        2.894401    0.982037   -1.251338
H        3.342674   -0.812715   -1.255094
H        2.894910    0.981472    1.251402
H        3.343229   -0.813261    1.254051

19
Pd-M-t_140, G=-871.946536 a.u.
C       -1.787421   -1.907201    0.000010
C       -3.142948   -1.708715   -0.000001
C       -3.338409   -0.308742   -0.000010
C       -2.084308    0.284639   -0.000002
O       -1.122543   -0.721338    0.000010
H       -1.174100   -2.796196    0.000020
H       -3.900983   -2.479039   -0.000003
H       -4.282405    0.219978   -0.000020
C       -1.670498    1.625302   -0.000004
H       -2.472266    2.363658   -0.000013
S       -0.111132    2.218081    0.000007
Pd       1.136149    0.187123   -0.000003
H        2.380025    1.049985    0.000029
C        2.489792   -1.517163    0.686872
C        2.489799   -1.517162   -0.686873
H        1.823220   -2.162866    1.254469
H        3.281407   -1.032346    1.251248
H        1.823236   -2.162862   -1.254483
H        3.281421   -1.032341   -1.251235

30
Pd-M-t_141, G=-718.967644 a.u.
C       -2.712069    0.377850   -0.000071
C       -0.949578   -1.394087    0.000057
C       -1.984053   -2.338455    0.000045
C       -3.337421   -1.928481   -0.000035
C       -3.732861   -0.604881   -0.000093
C       -2.624222    1.759913   -0.000088
C       -0.495584    0.988795   -0.000025
H       -1.737793   -3.392542    0.000122
H       -4.101715   -2.702087   -0.000041
H       -4.775212   -0.309876   -0.000148
H       -3.395971    2.512797   -0.000128
N       -1.277489    2.090985   -0.000043
N       -1.379277   -0.054207   -0.000022
C       -0.783073    3.461253   -0.000039
H       -1.138409    3.985627   -0.892431
H       -1.138480    3.985646    0.892312
H        0.305819    3.429317    0.000004
N        0.376039   -1.528712    0.000135
C        0.894854   -2.880487    0.000100
H        1.988821   -2.854116   -0.000158
H        0.578779   -3.452304    0.888246
H        0.578369   -3.452422   -0.887824
Pd       1.417852    0.384244    0.000142
H        1.946918    1.864986    0.000097
C        3.477063   -0.335132    0.684523
C        3.476485   -0.335689   -0.685282
H        3.248628   -1.234582    1.249196
H        3.880103    0.500130    1.248130
H        3.247583   -1.235250   -1.249593
H        3.879217    0.499403   -1.249361

34
Pd-M-t_142, G=-758.641153 a.u.
C       -2.737978    0.570724    0.000106
C       -1.142713   -1.294944    0.000088
C       -2.188035   -2.165206    0.000237
C       -3.543402   -1.690746    0.000359
C       -3.820020   -0.353120    0.000269
C       -2.589774    1.939585   -0.000064
C       -0.497364    1.073337   -0.000076
H       -1.997199   -3.232410    0.000236
H       -4.349755   -2.415994    0.000494
H       -4.837433    0.021560    0.000326
H       -3.330433    2.723648   -0.000094
N       -1.235825    2.207360   -0.000183
N       -1.422646    0.064631    0.000074
C       -0.696522    3.570191   -0.000143
H       -1.040444    4.097940   -0.893041
H       -1.038047    4.097017    0.894227
H        0.390162    3.513504   -0.001628
N        0.268748   -1.626017   -0.000211
C        0.627708   -2.396300    1.224179
H        0.103781   -3.359430    1.263174
H        1.702928   -2.587340    1.215534
H        0.374217   -1.810662    2.110050
C        0.627282   -2.395512   -1.225237
H        1.702515   -2.586498   -1.217146
H        0.103362   -3.358629   -1.264626
H        0.373422   -1.809321   -2.110637
Pd       1.412572    0.455752    0.000022
H        1.884996    1.921260    0.000007
C        3.569422   -0.109995    0.682898
C        3.569553   -0.110262   -0.682151
H        3.447732   -1.029198    1.249939
H        3.871382    0.765919    1.249150
H        3.447990   -1.029693   -1.248848
H        3.871632    0.765429   -1.248685

26
Pd-M-t_143, G=-699.582126 a.u.
C       -2.628560    0.327007   -0.000007
C       -0.913782   -1.504285   -0.000045
C       -1.968169   -2.413134   -0.000056
C       -3.312683   -1.965033   -0.000052
C       -3.672007   -0.632317   -0.000028
C       -2.497386    1.705983    0.000032
C       -0.392472    0.869450    0.000014
H       -1.730555   -3.470009   -0.000071
H       -4.098253   -2.716797   -0.000066
H       -4.707158   -0.312395   -0.000018
H       -3.243639    2.484209    0.000057
N       -1.139839    1.993658    0.000046
N       -1.309302   -0.148474   -0.000019
C       -0.598970    3.346717    0.000087
H       -0.935681    3.882905   -0.892308
H       -0.935694    3.882855    0.892507
H        0.488365    3.279103    0.000093
O        0.348324   -1.721717   -0.000045
Pd       1.480456    0.154981   -0.000012
H        2.120143    1.571218   -0.000029
C        3.431728   -0.819407    0.684407
C        3.432330   -0.818403   -0.684294
H        3.052522   -1.671816    1.241346
H        3.955719   -0.056125    1.251425
H        3.053681   -1.670004   -1.242850
H        3.956812   -0.054272   -1.249708

34
Pd-M-t_144, G=-1045.279450 a.u.
C       -2.795226    0.781219    0.000157
C       -1.337849   -1.196561    0.000179
C       -2.451187   -1.983847    0.000414
C       -3.769609   -1.417042    0.000550
C       -3.941400   -0.061538    0.000419
C       -2.560407    2.137995   -0.000048
C       -0.527214    1.136364   -0.000196
H       -2.339583   -3.063207    0.000502
H       -4.628882   -2.078810    0.000749
H       -4.927391    0.390135    0.000503
H       -3.250583    2.966553   -0.000055
N       -1.195231    2.316848   -0.000265
N       -1.518518    0.187513    0.000058
C       -0.560104    3.640039   -0.000605
H        0.058910    3.750755   -0.891957
H       -1.343988    4.398030    0.000053
H        0.060207    3.750553    0.889861
C        0.583971   -2.823390    1.453986
H       -0.119917   -3.659319    1.392547
H        1.601902   -3.225301    1.490542
H        0.400007   -2.263953    2.375361
C        0.583403   -2.824188   -1.453502
H        1.601258   -3.226282   -1.490153
H       -0.120576   -3.659992   -1.391406
H        0.399254   -2.265223   -2.375126
P        0.436442   -1.694139   -0.000043
Pd       1.423566    0.577271   -0.000442
H        1.767281    2.109161   -0.000744
C        3.632448    0.199239    0.683156
C        3.631653    0.190796   -0.681474
H        3.584223   -0.723372    1.254893
H        3.855461    1.103500    1.241020
H        3.583427   -0.738861   -1.241627
H        3.853708    1.088204   -1.250740

26
Pd-M-t_145, G=-1022.561510 a.u.
C       -2.683789    0.571794   -0.000025
C       -1.233189   -1.436284   -0.000035
C       -2.380977   -2.201582   -0.000051
C       -3.671928   -1.606665   -0.000062
C       -3.843473   -0.243533   -0.000047
C       -2.413711    1.924326    0.000009
C       -0.401734    0.872994   -0.000005
H       -2.277150   -3.280187   -0.000053
H       -4.542704   -2.256329   -0.000078
H       -4.824279    0.218055   -0.000047
H       -3.079434    2.772573    0.000030
N       -1.039801    2.069733    0.000024
N       -1.420027   -0.049491   -0.000034
C       -0.387635    3.374544    0.000091
H       -0.682610    3.933990   -0.892681
H       -0.682188    3.933708    0.893181
H        0.689808    3.217820   -0.000180
S        0.403704   -2.013894   -0.000040
Pd       1.497525    0.199962    0.000069
H        2.049501    1.680689    0.000106
C        3.561927   -0.547476    0.684174
C        3.562277   -0.546104   -0.684418
H        3.323950   -1.445734    1.246172
H        3.963355    0.288270    1.248541
H        3.324550   -1.443281   -1.248251
H        3.963980    0.290722   -1.246978

30
Pd-M-t_146, G=-1062.215037 a.u.
C       -2.711719    0.735606   -0.004303
C       -1.337263   -1.277655   -0.226455
C       -2.471283   -2.018651   -0.371227
C       -3.765654   -1.403914   -0.313168
C       -3.886739   -0.054947   -0.130787
C       -2.428784    2.072433    0.166238
C       -0.432322    1.005365    0.069830
H       -2.386207   -3.087520   -0.533063
H       -4.647567   -2.025392   -0.422182
H       -4.855054    0.431378   -0.087338
H       -3.090212    2.919466    0.256514
N       -1.058995    2.199655    0.207403
N       -1.453026    0.099709   -0.054575
C       -0.373626    3.490068    0.346934
H        0.080037    3.773679   -0.605154
H       -1.106156    4.241380    0.643563
H        0.398745    3.409700    1.111842
S        0.323685   -1.934765   -0.272538
C        0.456008   -2.700045    1.401040
H       -0.268175   -3.512095    1.483111
H        1.466582   -3.110576    1.468226
H        0.300658   -1.956259    2.183409
Pd       1.477214    0.355086   -0.071751
H        1.927804    1.827830    0.049448
C        3.676514   -0.275024    0.393419
C        3.572868   -0.148095   -0.962196
H        3.578943   -1.242812    0.878811
H        4.038990    0.540391    1.012142
H        3.380475   -1.007924   -1.598830
H        3.846480    0.774654   -1.465111

25
Pd-M-t_147, G=-1067.081031 a.u.
C       -3.745096   -1.618107   -0.000055
C       -2.386346   -1.936205    0.000005
C       -1.293928   -1.067423    0.000052
C       -4.378432   -0.369620   -0.000086
C       -1.270642    0.327569    0.000042
C       -3.795093    0.893682   -0.000069
C       -2.436381    1.226673   -0.000019
H       -4.408865   -2.479004   -0.000082
H       -2.146005   -2.994830    0.000016
H       -5.464579   -0.392095   -0.000131
H       -4.479839    1.739023   -0.000101
C       -0.523871    2.398487    0.000046
H        0.223179    3.179915    0.000072
C       -1.899757    2.532513   -0.000012
H       -2.461149    3.456602   -0.000041
N       -0.138519    1.084422    0.000088
Cl       0.281577   -1.889952    0.000136
Pd       1.780848    0.287384    0.000015
H        2.400987    1.674116   -0.000470
C        3.784646   -0.438730    0.689052
C        3.784363   -0.439181   -0.689336
H        3.557411   -1.340373    1.253352
H        4.224742    0.379619    1.251482
H        3.556905   -1.341163   -1.253003
H        4.224252    0.378822   -1.252431

25
Pd-M-t_148, G=-1067.114355 a.u.
C       -2.225175   -2.243481    0.000080
C       -1.195187   -1.330966   -0.000061
C       -1.420173    0.070202   -0.000027
C       -2.787134    0.504525    0.000150
C       -3.839102   -0.447530    0.000300
C       -3.564724   -1.794778    0.000268
H       -2.005917   -3.305943    0.000043
C       -3.043061    1.897762    0.000163
H       -4.864306   -0.090082    0.000438
H       -4.367204   -2.524716    0.000381
C       -1.995330    2.788381    0.000004
C       -0.681988    2.288939   -0.000156
H       -4.072275    2.245374    0.000295
H       -2.155220    3.860628    0.000002
H        0.158168    2.971093   -0.000276
N       -0.389753    0.986143   -0.000159
Cl       0.458665   -1.968212   -0.000321
Pd       1.632966    0.327102   -0.000263
H        2.165301    1.752325   -0.000212
C        3.689182   -0.228932    0.690558
C        3.689784   -0.229378   -0.688878
H        3.533417   -1.145461    1.254852
H        4.062162    0.622666    1.252136
H        3.534583   -1.146299   -1.252691
H        4.063269    0.621847   -1.250689

25
Pd-M-t_149, G=-706.721537 a.u.
C       -3.555628   -1.815622    0.000071
C       -2.183081   -2.061956    0.000016
C       -1.163409   -1.120013   -0.000018
C       -4.252176   -0.597295    0.000079
C       -1.213947    0.268404   -0.000007
C       -3.746492    0.699855    0.000032
C       -2.407318    1.112820   -0.000013
H       -4.177415   -2.707027    0.000103
H       -1.854118   -3.097071   -0.000002
H       -5.335307   -0.680903    0.000119
H       -4.482363    1.501074    0.000033
C       -0.533740    2.354632   -0.000072
H        0.184145    3.163415   -0.000097
C       -1.916467    2.438015   -0.000061
H       -2.508652    3.342662   -0.000077
N       -0.103285    1.055884   -0.000022
F        0.102961   -1.645592   -0.000077
Pd       1.775514    0.179760   -0.000003
H        2.473308    1.517448   -0.000318
C        3.703222   -0.709128    0.689421
C        3.702993   -0.709771   -0.689290
H        3.391640   -1.586784    1.252384
H        4.218397    0.063294    1.253391
H        3.391224   -1.587788   -1.251586
H        4.218115    0.062217   -1.253901

25
Pd-M-t_150, G=-706.752998 a.u.
C       -1.955925   -2.376151   -0.000049
C       -1.017752   -1.381300   -0.000149
C       -1.339459   -0.006862   -0.000028
C       -2.726937    0.337266    0.000104
C       -3.703516   -0.693560    0.000234
C       -3.326021   -2.018034    0.000174
H       -1.641962   -3.414473   -0.000164
C       -3.053466    1.716627    0.000071
H       -4.753733   -0.418741    0.000361
H       -4.074828   -2.802842    0.000268
C       -2.050692    2.660599   -0.000122
C       -0.708028    2.238137   -0.000192
H       -4.098040    2.014855    0.000184
H       -2.270291    3.722303   -0.000177
H        0.096984    2.962857   -0.000257
N       -0.354071    0.953809   -0.000113
F        0.318781   -1.721571   -0.000440
Pd       1.630730    0.229275    0.000004
H        2.248097    1.608178    0.000999
C        3.622732   -0.505286    0.689795
C        3.623033   -0.505235   -0.689417
H        3.373778   -1.403228    1.251737
H        4.078569    0.303706    1.253573
H        3.374193   -1.402893   -1.251862
H        4.079285    0.303918   -1.252614

27
Pd-M-t_151, G=-662.800044 a.u.
C        2.674326    1.580786    0.000116
C        1.329121    0.994249    0.000030
C        3.765735    0.770210    0.000118
C        1.287954   -0.462959   -0.000020
C        2.465156   -1.297276   -0.000030
C        3.685389   -0.689552    0.000035
C        1.944526   -2.655998   -0.000118
H        2.518163   -3.572361   -0.000149
C        0.586128   -2.533998   -0.000149
H        4.755349    1.216588    0.000186
H        4.611664   -1.257893    0.000031
H       -0.163333   -3.313362   -0.000214
N        0.184694   -1.176993   -0.000091
H        2.801467    2.655793    0.000191
C        0.032917    3.056737   -0.000067
H       -0.550361    3.342183   -0.881684
H       -0.550377    3.342248    0.881519
H        0.982797    3.594291   -0.000089
N        0.178410    1.608166   -0.000024
Pd      -1.502989    0.283045   -0.000039
H       -2.509098    1.448562    0.000076
C       -3.224936   -0.987704   -0.688111
C       -3.224364   -0.988188    0.688511
H       -2.737993   -1.779025   -1.252249
H       -3.879055   -0.326323   -1.248520
H       -2.737025   -1.779762    1.251950
H       -3.878127   -0.327087    1.249670

29
Pd-M-t_152, G=-701.733344 a.u.
C       -3.348489    1.862096   -0.000012
C       -1.980315    2.006160    0.000022
C       -0.936645    1.011663    0.000035
C       -4.184392    0.712361   -0.000046
C       -1.245528   -0.398359    0.000003
C       -3.798593   -0.606776   -0.000056
C       -2.480863   -1.118400   -0.000035
H       -3.894264    2.805145   -0.000013
H       -5.253324    0.911511   -0.000066
H       -4.592662   -1.352261   -0.000083
C       -0.740398   -2.553828   -0.000010
H       -0.085729   -3.413978   -0.000001
C       -2.118045   -2.500239   -0.000043
H       -2.803142   -3.338112   -0.000068
N       -0.215389   -1.287002    0.000008
N        0.358496    1.319633    0.000068
C        0.776936    2.708563    0.000083
H        0.427455    3.256428   -0.888721
H        0.427425    3.256417    0.888881
H        1.869616    2.755989    0.000102
H       -1.634252    3.034156    0.000042
Pd       1.638613   -0.444484    0.000074
H        2.365778   -1.829156    0.000047
C        3.543773    0.448909   -0.690102
C        3.544110    0.448707    0.689647
H        3.246089    1.329437   -1.252901
H        4.056300   -0.325919   -1.251093
H        3.246666    1.329229    1.252582
H        4.056803   -0.326164    1.250427

29
Pd-M-t_153, G=-701.749611 a.u.
C       -1.723871    2.356208   -0.000014
C       -0.805937    1.282682   -0.000008
C       -1.383846   -0.046089   -0.000005
C       -2.799645   -0.250097   -0.000005
C       -3.665414    0.869896   -0.000012
C       -3.111085    2.137969   -0.000016
H       -1.354515    3.375153   -0.000018
C       -3.254688   -1.591816    0.000002
H       -4.740509    0.718703   -0.000013
H       -3.768290    3.004929   -0.000022
C       -2.356709   -2.638422    0.000011
C       -0.979484   -2.357662    0.000013
H       -4.325266   -1.782995   -0.000000
H       -2.690074   -3.671146    0.000017
H       -0.237766   -3.146059    0.000020
N       -0.519653   -1.106631    0.000004
N        0.540897    1.375497   -0.000001
C        1.122280    2.697534    0.000034
H        0.834620    3.287680    0.887364
H        2.214944    2.625011    0.000070
H        0.834680    3.287703   -0.887302
Pd       1.488103   -0.521716    0.000005
H        2.036392   -2.001871    0.000030
C        3.493617    0.094331   -0.690514
C        3.493601    0.094414    0.690463
H        3.314991    1.006955   -1.251764
H        3.895763   -0.744098   -1.249927
H        3.314965    1.007131    1.251560
H        3.895720   -0.743929    1.250024

33
Pd-M-t_154, G=-741.391812 a.u.
C        3.526795    1.693913   -0.001216
C        2.142107    1.869650   -0.000597
C        1.113938    0.917555    0.000009
C        4.292718    0.521073   -0.001274
C        1.289972   -0.468014    0.000197
C        3.849164   -0.797238   -0.000699
C        2.529501   -1.260208   -0.000030
H        4.100006    2.617965   -0.001662
H        1.822091    2.907173   -0.000553
H        5.370043    0.662124   -0.001790
H        4.618063   -1.566948   -0.000806
N        0.233397   -1.327125    0.000734
C        0.725489   -2.598848    0.000882
H        0.048772   -3.442347    0.001269
N       -0.282015    1.393036    0.000842
C       -0.565986    2.189859    1.226430
H       -0.370597    1.579526    2.110711
H        0.038490    3.104144    1.277470
H       -1.618958    2.479545    1.216970
C       -0.567184    2.192316   -1.222817
H       -0.372245    1.583922   -2.108534
H       -1.620272    2.481551   -1.211889
H        0.036782    3.107009   -1.272469
C        2.111729   -2.608196    0.000461
H        2.752309   -3.479336    0.000464
Pd      -1.648445   -0.519830   -0.000016
H       -2.307615   -1.907021   -0.000145
C       -3.660832    0.204118    0.686449
C       -3.660323    0.202497   -0.689824
H       -3.468460    1.113743    1.249266
H       -4.077841   -0.624482    1.250774
H       -3.467388    1.110756   -1.254651
H       -4.076911   -0.627402   -1.252541

33
Pd-M-t_155, G=-741.428082 a.u.
C       -1.887469    2.239693    0.091724
C       -0.972528    1.207314    0.009613
C       -1.440860   -0.134655   -0.004537
C       -2.846701   -0.390647    0.050877
C       -3.750699    0.698238    0.138875
C       -3.276651    1.989129    0.163789
H       -1.545439    3.269696    0.096989
C       -3.279460   -1.739966    0.017044
H       -4.816374    0.494995    0.186328
H       -3.963756    2.826186    0.232176
C       -2.355357   -2.756231   -0.064693
C       -0.986634   -2.430782   -0.100821
H       -4.343472   -1.956052    0.056128
H       -2.653946   -3.798068   -0.094713
H       -0.234667   -3.208146   -0.151929
N       -0.542396   -1.176052   -0.069796
N        0.469623    1.459747   -0.103086
C        0.769868    2.074300   -1.428556
H        0.269597    3.044382   -1.540552
H        1.847583    2.227299   -1.518666
H        0.434654    1.406040   -2.224458
C        0.958356    2.338529    0.992452
H        2.040742    2.453264    0.895533
H        0.508316    3.337821    0.950649
H        0.726897    1.881693    1.956861
Pd       1.465430   -0.605663   -0.000250
H        1.946985   -2.069362    0.032095
C        3.599750   -0.105736   -0.489521
C        3.504798   -0.231694    0.877756
H        3.568739    0.869839   -0.966875
H        3.943627   -0.929678   -1.107834
H        3.380393    0.637366    1.518148
H        3.771281   -1.157610    1.377784

23
Pd-M-t_156, G=-643.376714 a.u.
C       -2.623657   -1.827003   -0.000003
C       -1.300585   -1.178803   -0.000001
C       -3.741293   -1.057118   -0.000002
C       -1.311461    0.277576    0.000003
C       -2.510074    1.067288    0.000004
C       -3.707679    0.416241   -0.000000
C       -2.026662    2.445231    0.000004
H       -2.625124    3.346114    0.000005
C       -0.661596    2.362917    0.000002
H       -4.718500   -1.530288   -0.000004
H       -4.654692    0.949619   -0.000003
H        0.063943    3.164291    0.000002
N       -0.224714    1.021275   -0.000001
H       -2.661932   -2.910982   -0.000005
O       -0.222098   -1.806846   -0.000002
Pd       1.526387   -0.458418    0.000002
H        2.516616   -1.620337   -0.000048
C        3.257764    0.729455   -0.692373
C        3.257793    0.729416    0.692366
H        2.806989    1.543666   -1.254323
H        3.903135    0.058141   -1.251528
H        2.807042    1.543589    1.254392
H        3.903195    0.058070    1.251446

25
Pd-M-t_157, G=-682.346303 a.u.
C       -3.261597   -1.981300    0.000017
C       -1.892349   -2.115095   -0.000060
C       -0.869826   -1.105945   -0.000084
C       -4.094456   -0.828832    0.000101
C       -1.172436    0.294301   -0.000027
C       -3.720068    0.495729    0.000125
C       -2.407532    1.020632    0.000067
H       -3.807287   -2.923916    0.000017
H       -1.489556   -3.124962   -0.000112
H       -5.163210   -1.029515    0.000154
H       -4.522633    1.231844    0.000196
C       -0.652607    2.439644    0.000023
H        0.001243    3.301128    0.000017
C       -2.035900    2.395273    0.000097
H       -2.711894    3.240474    0.000168
O        0.360223   -1.474783   -0.000156
N       -0.130096    1.178082   -0.000049
Pd       1.692161    0.249964   -0.000155
H        2.516572    1.559404   -0.000151
C        3.477459   -0.851205    0.690278
C        3.477754   -0.851507   -0.689436
H        3.046472   -1.680255    1.245276
H        4.090761   -0.154882    1.253763
H        3.047033   -1.680757   -1.244343
H        4.091343   -0.155394   -1.252867

25
Pd-M-t_158, G=-682.363031 a.u.
C        1.661932   -2.429323   -0.000065
C        0.739250   -1.371217   -0.000125
C        1.293054   -0.037797   -0.000048
C        2.705089    0.192490    0.000099
C        3.582543   -0.916970    0.000153
C        3.048100   -2.194855    0.000068
H        1.273006   -3.442961   -0.000124
C        3.133874    1.543622    0.000196
H        4.655931   -0.752670    0.000267
H        3.718944   -3.050944    0.000109
C        2.213599    2.570241    0.000146
C        0.838881    2.263075   -0.000013
H        4.199946    1.758655    0.000315
H        2.525521    3.609540    0.000222
H        0.084537    3.040608   -0.000070
N        0.401230    1.007981   -0.000110
O       -0.554990   -1.546657   -0.000244
Pd      -1.567038    0.309044   -0.000228
H       -2.247574    1.715429   -0.000198
C       -3.464069   -0.579689   -0.689352
C       -3.463541   -0.579471    0.690605
H       -3.118263   -1.449277   -1.241357
H       -3.996541    0.180517   -1.252363
H       -3.117258   -1.448985    1.242424
H       -3.995483    0.180833    1.253988

29
Pd-M-t_159, G=-721.982289 a.u.
C        3.535066    1.712709    0.000063
C        2.158434    1.936665    0.000006
C        1.114640    1.002584   -0.000020
C        4.273230    0.521511    0.000109
C        1.247845   -0.398073    0.000007
C        3.794173   -0.782035    0.000105
C        2.460625   -1.209399    0.000056
H        4.132130    2.621445    0.000075
H        5.353301    0.636955    0.000150
H        4.540484   -1.573577    0.000141
O       -0.195135    1.418357   -0.000071
N        0.168598   -1.226509   -0.000036
C        0.631452   -2.515023   -0.000019
H       -0.065229   -3.341726   -0.000049
C        2.012216   -2.552892    0.000041
H        2.636794   -3.435478    0.000070
C       -0.523316    2.824542   -0.000161
H       -0.136291    3.307550   -0.901175
H       -1.611393    2.867560   -0.000218
H       -0.136382    3.307642    0.900843
H        1.872351    2.981261   -0.000019
Pd      -1.712835   -0.401256   -0.000156
H       -2.389422   -1.758295   -0.000102
C       -3.676186    0.415657    0.689426
C       -3.676576    0.415741   -0.688550
H       -3.413916    1.306363    1.256363
H       -4.152724   -0.380984    1.253057
H       -3.414655    1.306615   -1.255384
H       -4.153384   -0.380768   -1.252139

29
Pd-M-t_160, G=-721.966988 a.u.
C       -3.680109   -1.164299   -0.000199
C       -2.273634   -1.404828   -0.000053
C       -1.227286   -0.485279    0.000063
C       -4.291293    0.055650   -0.000122
C       -1.134992    0.954062    0.000066
C       -3.672117    1.344371    0.000134
C       -2.357565    1.731604    0.000226
H       -4.310920   -2.049095   -0.000358
H       -5.377529    0.061390   -0.000227
H       -4.377792    2.172123    0.000280
O       -0.036846   -1.178896    0.000179
N        0.064781    1.518779   -0.000025
H       -2.206697    2.803601    0.000447
C        0.177323    2.984509   -0.000125
H        1.228378    3.259938   -0.000553
H       -0.289444    3.420162   -0.892345
H       -0.288741    3.420227    0.892435
C       -0.324716   -2.526393    0.000130
C       -1.661103   -2.712094   -0.000015
H       -2.181006   -3.659823   -0.000078
H        0.527144   -3.188346    0.000226
Pd       1.751952    0.289860   -0.000050
H        2.708670    1.463973   -0.000088
C        3.507089   -0.914280    0.689344
C        3.507030   -0.914458   -0.689263
H        3.065657   -1.731278    1.255688
H        4.138272   -0.233074    1.252328
H        3.065571   -1.731610   -1.255365
H        4.138165   -0.233386   -1.252466

29
Pd-M-t_161, G=-722.015359 a.u.
C        1.914426    2.288335   -0.000025
C        0.978777    1.275671    0.000015
C        1.392709   -0.088483    0.000014
C        2.790529   -0.381786   -0.000023
C        3.732411    0.679637   -0.000061
C        3.296859    1.982589   -0.000063
H        1.609676    3.327529   -0.000028
C        3.175850   -1.745399   -0.000023
H        4.792051    0.444582   -0.000089
H        4.010767    2.799696   -0.000094
C        2.217614   -2.733886    0.000009
C        0.860226   -2.367419    0.000039
H        4.232998   -1.995614   -0.000049
H        2.483355   -3.785026    0.000010
H        0.084119   -3.122445    0.000063
N        0.456892   -1.097174    0.000042
C       -0.870135    2.846201    0.000145
H       -0.531525    3.367908   -0.899478
H       -1.957257    2.779081    0.000224
H       -0.531393    3.367843    0.899755
O       -0.388031    1.489017    0.000063
Pd      -1.547767   -0.475502    0.000024
H       -2.089026   -1.895534   -0.000003
C       -3.593593    0.105223    0.689085
C       -3.593407    0.105456   -0.689377
H       -3.429884    1.018702    1.256378
H       -3.977470   -0.740892    1.251333
H       -3.429553    1.019042   -1.256456
H       -3.977174   -0.740543   -1.251873

27
Pd-M-t_162, G=-949.414860 a.u.
C        2.970755    1.204006    0.000029
C        1.580078    0.809745    0.000003
C        3.954365    0.252745    0.000025
C        1.308213   -0.610753   -0.000007
C        2.361770   -1.598053   -0.000023
C        3.662862   -1.163549   -0.000003
C        1.674852   -2.870981   -0.000049
H        2.123429   -3.854525   -0.000066
C        0.339223   -2.572682   -0.000045
H        4.994893    0.561240    0.000040
H        4.492949   -1.865163   -0.000007
H       -0.499615   -3.255831   -0.000062
N        0.111417   -1.187846   -0.000012
H        3.234009    2.256102    0.000044
C        0.437039    3.564468    0.000019
H        1.500692    3.813489    0.000051
H       -0.041253    3.996764   -0.886043
H       -0.041292    3.996683    0.886099
P        0.163028    1.757374   -0.000042
Pd      -1.585451    0.252570    0.000015
H       -2.627843    1.399520    0.000016
C       -3.307830   -1.161925   -0.683775
C       -3.307534   -1.162285    0.683811
H       -2.761089   -1.911727   -1.250173
H       -3.976109   -0.515936   -1.246032
H       -2.760571   -1.912379    1.249607
H       -3.975576   -0.516573    1.246671

33
Pd-M-t_163, G=-1028.028633 a.u.
C       -3.735645    1.495046   -0.000158
C       -2.360276    1.740548   -0.000102
C       -1.285607    0.840095   -0.000017
C       -4.431871    0.279987   -0.000139
C       -1.377502   -0.555378    0.000020
C       -3.917098   -1.013259   -0.000064
C       -2.577126   -1.413319    0.000005
H       -4.359731    2.385793   -0.000223
H       -2.096445    2.795400   -0.000128
H       -5.515743    0.358425   -0.000189
H       -4.646356   -1.820817   -0.000062
N       -0.275763   -1.368437    0.000089
C       -0.714253   -2.661369    0.000121
H        0.000182   -3.472503    0.000174
C        0.515442    2.631674   -1.454746
H        0.381826    2.057621   -2.376066
H       -0.249623    3.412747   -1.402654
H        1.498904    3.112212   -1.488335
C        0.515402    2.631551    1.454963
H        0.381795    2.057410    2.376228
H        1.498850    3.112115    1.488609
H       -0.249686    3.412606    1.402931
C       -2.098145   -2.738409    0.000073
H       -2.695021   -3.640123    0.000082
P        0.460504    1.494633    0.000059
Pd       1.677178   -0.657296    0.000064
H        2.207100   -2.132123    0.000070
C        3.754899   -0.111415   -0.688247
C        3.754912   -0.110644    0.687681
H        3.637295    0.809900   -1.251749
H        4.091535   -0.978423   -1.248111
H        3.637407    0.811321    1.250134
H        4.091515   -0.977038    1.248520

33
Pd-M-t_164, G=-1028.065162 a.u.
C       -2.123621    2.145078    0.001215
C       -1.153681    1.155488    0.000317
C       -1.553613   -0.213415    0.000005
C       -2.949977   -0.529475    0.000558
C       -3.904803    0.520425    0.001494
C       -3.501488    1.835500    0.001838
H       -1.828360    3.190988    0.001454
C       -3.338432   -1.891800    0.000150
H       -4.960357    0.263969    0.001929
H       -4.233219    2.636873    0.002562
C       -2.376526   -2.873356   -0.000770
C       -1.021181   -2.496459   -0.001226
H       -4.395549   -2.142908    0.000566
H       -2.632481   -3.926922   -0.001119
H       -0.246161   -3.250851   -0.001896
N       -0.610298   -1.226817   -0.000838
C        0.904850    2.640458    1.453008
H        0.684700    2.095966    2.375530
H        1.951733    2.960478    1.479697
H        0.270801    3.531552    1.403499
P        0.642145    1.533229   -0.000622
C        0.903470    2.639907   -1.454930
H        0.269253    3.530871   -1.405245
H        1.950258    2.960150   -1.482685
H        0.682666    2.094966   -2.377030
Pd       1.475153   -0.770439   -0.000906
H        1.822805   -2.305087   -0.001390
C        3.606115   -0.511444   -0.685315
C        3.604771   -0.520161    0.691587
H        3.616709    0.421284   -1.241812
H        3.821741   -1.412854   -1.250510
H        3.613243    0.405208    1.260340
H        3.819798   -1.428699    1.245400

23
Pd-M-t_165, G=-966.362998 a.u.
C       -2.856652   -1.554334   -0.000066
C       -1.485429   -1.051139    0.000000
C       -3.906236   -0.685328   -0.000083
C       -1.336476    0.371288    0.000015
C       -2.450410    1.275614    0.000000
C       -3.718121    0.761146   -0.000050
C       -1.848736    2.598750    0.000044
H       -2.362793    3.550500    0.000048
C       -0.489001    2.390719    0.000076
H       -4.921916   -1.067658   -0.000121
H       -4.596612    1.401139   -0.000065
H        0.301363    3.128630    0.000105
N       -0.179075    1.033474    0.000049
H       -3.015137   -2.627522   -0.000091
S       -0.154082   -2.071275    0.000069
Pd       1.558245   -0.380791    0.000018
H        2.603736   -1.509592   -0.000049
C        3.267842    0.979216   -0.686372
C        3.267879    0.979288    0.686156
H        2.750648    1.750031   -1.252216
H        3.930759    0.327685   -1.248421
H        2.750727    1.750141    1.251988
H        3.930850    0.327807    1.248196

25
Pd-M-t_166, G=-1005.321578 a.u.
C        3.602906   -1.730142    0.000008
C        2.244426   -1.985266   -0.000014
C        1.134798   -1.093718   -0.000010
C        4.315929   -0.509546    0.000040
C        1.266319    0.319012    0.000003
C        3.802797    0.770574    0.000051
C        2.448840    1.158539    0.000028
H        4.228892   -2.620953    0.000000
H        1.965313   -3.035713   -0.000036
H        5.399798   -0.597406    0.000060
H        4.523463    1.586837    0.000079
C        0.589866    2.422951    0.000026
H       -0.132344    3.227113    0.000028
C        1.970832    2.494273    0.000041
H        2.576817    3.390677    0.000062
N        0.164319    1.125294    0.000010
S       -0.448812   -1.804412   -0.000052
Pd      -1.723256    0.315288   -0.000090
H       -2.389103    1.741466   -0.000114
C       -3.669782   -0.505952   -0.689356
C       -3.669508   -0.506004    0.689817
H       -3.403650   -1.397750   -1.249387
H       -4.145258    0.292774   -1.249690
H       -3.403152   -1.397803    1.249738
H       -4.144768    0.292717    1.250343

25
Pd-M-t_167, G=-1005.344648 a.u.
C        2.083734   -2.294215    0.000004
C        1.049551   -1.358928   -0.000014
C        1.412676    0.026843   -0.000001
C        2.794906    0.412264    0.000024
C        3.802158   -0.583255    0.000041
C        3.439138   -1.913737    0.000031
H        1.824782   -3.348743   -0.000003
C        3.100017    1.794461    0.000029
H        4.845455   -0.280845    0.000061
H        4.203864   -2.685956    0.000045
C        2.088113    2.726492    0.000008
C        0.754351    2.278944   -0.000016
H        4.142603    2.103371    0.000049
H        2.291868    3.792016    0.000010
H       -0.068504    2.981512   -0.000033
N        0.424987    0.988614   -0.000018
S       -0.630256   -1.873299   -0.000045
Pd      -1.589276    0.358836   -0.000045
H       -2.136327    1.850129   -0.000039
C       -3.600331   -0.266025   -0.690316
C       -3.600226   -0.265966    0.690586
H       -3.422014   -1.179958   -1.248879
H       -3.994353    0.576473   -1.249604
H       -3.421816   -1.179826    1.249240
H       -3.994178    0.576597    1.249823

29
Pd-M-t_168, G=-1044.967335 a.u.
C        3.706369    1.555324   -0.310786
C        2.335835    1.819965   -0.346066
C        1.256017    0.939078   -0.199911
C        4.385250    0.342519   -0.141575
C        1.312826   -0.445129   -0.011552
C        3.850397   -0.930516    0.034125
C        2.504736   -1.306526    0.090242
H        4.340905    2.427711   -0.447286
H        2.071353    2.859070   -0.523066
H        5.470005    0.403689   -0.156105
H        4.566717   -1.742305    0.141890
C        0.628521   -2.520586    0.283016
H       -0.095207   -3.314786    0.402343
C        2.009815   -2.614133    0.277418
H        2.598029   -3.513588    0.396790
N        0.205374   -1.231955    0.113426
S       -0.394132    1.684460   -0.331272
C       -0.477522    2.638467    1.241356
H       -1.453146    3.130571    1.247423
H       -0.385617    1.975221    2.102537
H        0.304344    3.400125    1.251700
Pd      -1.715978   -0.474629   -0.037058
H       -2.312013   -1.887364    0.121274
C       -3.782783    0.267228    0.444661
C       -3.710045    0.077068   -0.917111
H       -3.634044    1.250610    0.883205
H       -4.214382   -0.487134    1.095594
H       -3.490822    0.901415   -1.590957
H       -4.079141   -0.834561   -1.377225

29
Pd-M-t_169, G=-1045.003193 a.u.
C        2.144517    2.158397   -0.426830
C        1.141964    1.227991   -0.220611
C        1.464828   -0.147153   -0.036525
C        2.846026   -0.525359   -0.031293
C        3.847570    0.461298   -0.227586
C        3.504988    1.778194   -0.426951
H        1.880753    3.198658   -0.593316
C        3.169211   -1.889695    0.171171
H        4.889120    0.153463   -0.223635
H        4.270311    2.530177   -0.588251
C        2.164262   -2.810793    0.352459
C        0.828668   -2.372964    0.316789
H        4.212841   -2.191573    0.180081
H        2.373464   -3.862497    0.512344
H        0.018976   -3.080074    0.441108
N        0.479169   -1.099074    0.127475
S       -0.567799    1.785509   -0.210321
C       -0.713294    2.477074    1.491856
H       -0.028667    3.321368    1.592588
H       -1.740717    2.833890    1.598734
H       -0.499285    1.715541    2.243203
Pd      -1.553910   -0.525494   -0.063804
H       -2.020838   -1.996695    0.023651
C       -3.709501   -0.032035    0.337987
C       -3.552640   -0.163262   -1.024492
H       -3.688429    0.945073    0.813343
H       -4.087588   -0.851847    0.941294
H       -3.390394    0.704395   -1.658685
H       -3.798663   -1.091947   -1.530524

23
Pd-M-t_170, G=-1028.616681 a.u.
C       -2.590780   -1.883207    0.000028
C       -1.412873   -1.157789    0.000003
C       -1.412911    0.233719   -0.000007
C       -2.653451    0.943675    0.000011
C       -3.854779    0.213274    0.000039
C       -3.813903   -1.177491    0.000046
H       -4.811547    0.729173    0.000054
H       -4.739832   -1.745555    0.000067
C       -0.913379    2.378408   -0.000023
H       -0.269258    3.247152   -0.000034
N       -0.357307    1.112968   -0.000024
C       -2.290035    2.330090   -0.000001
H       -2.961171    3.178784    0.000011
H       -2.574055   -2.967723    0.000033
Cl       0.183003   -1.972145   -0.000030
Pd       1.518892    0.358547   -0.000037
H        2.063403    1.783030   -0.000118
C        3.501460   -0.380344    0.690079
C        3.501474   -0.380622   -0.689863
H        3.275148   -1.282586    1.252722
H        3.949108    0.432753    1.253279
H        3.275184   -1.283052   -1.252211
H        3.949157    0.432282   -1.253313

23
Pd-M-t_171, G=-668.249748 a.u.
C       -2.335986   -2.054838    0.000029
C       -1.230140   -1.235789   -0.000029
C       -1.339572    0.146619   -0.000039
C       -2.619384    0.768220    0.000038
C       -3.763167   -0.056506    0.000093
C       -3.612067   -1.439227    0.000085
H       -4.758392    0.380323    0.000148
H       -4.492287   -2.075750    0.000128
C       -0.967795    2.314030    0.000002
H       -0.381262    3.223036    0.000007
N       -0.336244    1.087401   -0.000069
C       -2.341367    2.175889    0.000063
H       -3.062462    2.982648    0.000128
H       -2.225296   -3.133816    0.000034
F        0.066771   -1.752234   -0.000063
Pd       1.501152    0.265195   -0.000118
H        2.135657    1.642266   -0.000292
C        3.395025   -0.658259    0.690595
C        3.395066   -0.658922   -0.690002
H        3.071564   -1.532511    1.251141
H        3.928400    0.100293    1.255475
H        3.071632   -1.533620   -1.249867
H        3.928542    0.099145   -1.255437

31
Pd-M-t_172, G=-702.909112 a.u.
C       -2.715051   -1.315421    0.000010
C       -1.422180   -0.803635   -0.000002
C       -1.248809    0.578972   -0.000008
C       -2.345277    1.492076    0.000005
C       -3.647225    0.955967    0.000017
C       -3.815229   -0.426449    0.000019
H       -2.896124   -2.386917    0.000015
H       -4.518221    1.607289    0.000026
H       -4.818968   -0.843328    0.000029
C       -0.366340    2.574351   -0.000011
H        0.418437    3.323520   -0.000017
C       -0.120462   -2.474927    1.218758
H        0.821234   -3.027430    1.220437
H       -0.169864   -1.836392    2.102435
H       -0.960000   -3.181820    1.241362
N       -0.049117    1.237958   -0.000021
N       -0.187934   -1.621834   -0.000003
C       -0.120474   -2.474953   -1.218748
H        0.821223   -3.027454   -1.220427
H       -0.960010   -3.181849   -1.241327
H       -0.169889   -1.836436   -2.102439
C       -1.736976    2.787342    0.000003
H       -2.236016    3.747774    0.000011
Pd       1.498198   -0.200533   -0.000023
H        2.546103   -1.378840   -0.000018
C        3.109660    1.141912   -0.690658
C        3.109686    1.141769    0.690766
H        2.578626    1.907033   -1.249232
H        3.809578    0.528923   -1.249641
H        2.578642    1.906846    1.249391
H        3.809565    0.528709    1.249720

25
Pd-M-t_173, G=-682.346303 a.u.
C       -3.261599   -1.981300    0.000023
C       -1.892351   -2.115096   -0.000084
C       -0.869827   -1.105946   -0.000117
C       -4.094456   -0.828831    0.000138
C       -1.172436    0.294300   -0.000038
C       -3.720068    0.495730    0.000172
C       -2.407531    1.020632    0.000093
H       -3.807289   -2.923915    0.000021
H       -1.489558   -3.124962   -0.000157
H       -5.163211   -1.029513    0.000211
H       -4.522633    1.231845    0.000270
C       -0.652606    2.439643    0.000032
H        0.001244    3.301128    0.000023
C       -2.035899    2.395273    0.000134
H       -2.711893    3.240474    0.000231
O        0.360222   -1.474786   -0.000217
N       -0.130095    1.178082   -0.000068
Pd       1.692160    0.249964   -0.000211
H        2.516560    1.559409   -0.000203
C        3.477403   -0.851159    0.690434
C        3.477820   -0.851551   -0.689282
H        3.046360   -1.680179    1.245435
H        4.090647   -0.154805    1.253942
H        3.047153   -1.680829   -1.244188
H        4.091465   -0.155468   -1.252690

27
Pd-M-t_174, G=-683.503359 a.u.
C        2.311256    1.923990    0.000048
C        1.203552    1.090809    0.000071
C        1.384819   -0.292649    0.000032
C        2.674013   -0.885014   -0.000019
C        3.798942   -0.033431   -0.000041
C        3.604329    1.341360   -0.000008
H        4.806099   -0.442262   -0.000089
H        4.464911    2.004930   -0.000026
C        1.060550   -2.469684   -0.000026
H        0.494269   -3.391516   -0.000040
N        0.403928   -1.256973    0.000013
O       -0.139172    1.489106    0.000137
C        2.430927   -2.299242   -0.000054
H        3.171377   -3.088503   -0.000101
C       -0.418133    2.884677   -0.000061
H       -1.504995    2.986290   -0.000050
H       -0.004479    3.362683    0.895439
H       -0.004509    3.362429   -0.895711
H        2.210929    3.003790    0.000076
Pd      -1.454358   -0.484624    0.000022
H       -2.052706   -1.886050    0.000050
C       -3.390476    0.343213    0.690626
C       -3.390231    0.343437   -0.690799
H       -3.124088    1.234185    1.254327
H       -3.882216   -0.443461    1.254327
H       -3.123744    1.234523   -1.254275
H       -3.881812   -0.443155   -1.254759

27
Pd-M-t_175, G=-683.488019 a.u.
C        2.516398   -1.200434   -0.000004
C        1.356037   -0.434078    0.000160
C        1.260366    0.969199    0.000110
C        2.528913    1.598213   -0.000193
C        3.724950    0.854568   -0.000354
C        3.759467   -0.537075   -0.000263
H        2.587062    2.680669   -0.000291
H        4.663145    1.404531   -0.000573
H        4.697420   -1.082504   -0.000409
C        0.000115    3.023906    0.000255
H       -1.031964    3.372762    0.000844
H        0.501483    3.443110    0.888036
H        0.500443    3.442964   -0.888185
C        0.708345   -2.553160    0.000317
H       -0.049192   -3.321653    0.000466
N        0.028341    1.571472    0.000431
O        0.234467   -1.250477    0.000349
C        2.061513   -2.577256    0.000114
H        2.674933   -3.468116    0.000050
Pd      -1.535034    0.287129   -0.000030
H       -2.506336    1.457948   -0.000501
C       -3.162767   -1.041126   -0.692508
C       -3.163024   -1.041112    0.691929
H       -2.662255   -1.825744   -1.254680
H       -3.858017   -0.426296   -1.255554
H       -2.662719   -1.825711    1.254309
H       -3.858461   -0.426241    1.254702

31
Pd-M-t_176, G=-989.562753 a.u.
C        2.948579    1.020410    0.000073
C        1.603583    0.640080    0.000038
C        1.297044   -0.730920   -0.000008
C        2.309904   -1.741821   -0.000021
C        3.652553   -1.326489    0.000020
C        3.957205    0.035872    0.000069
H        3.229200    2.071436    0.000103
H        4.457882   -2.057969    0.000017
H        4.997844    0.349822    0.000103
C        0.250458   -2.647127   -0.000087
H       -0.595718   -3.326309   -0.000135
C        0.233860    2.827400    1.449555
H       -0.629521    3.499383    1.456419
H        0.226523    2.235014    2.368206
H        1.155320    3.418651    1.413524
N        0.044824   -1.287587   -0.000049
C        0.233935    2.827302   -1.449632
H       -0.629450    3.499280   -1.456593
H        1.155388    3.418562   -1.413587
H        0.226657    2.234854   -2.368244
C        1.595466   -2.980408   -0.000077
H        2.010435   -3.980046   -0.000102
P        0.131510    1.693149   -0.000003
Pd      -1.567774    0.121011   -0.000013
H       -2.610674    1.306145   -0.000035
C       -3.215771   -1.372535   -0.682197
C       -3.215400   -1.372816    0.682411
H       -2.627273   -2.090533   -1.246136
H       -3.908886   -0.755641   -1.245765
H       -2.626664   -2.090871    1.246026
H       -3.908373   -0.756075    1.246324

25
Pd-M-t_177, G=-1005.321577 a.u.
C        3.602904   -1.730150    0.000020
C        2.244423   -1.985269   -0.000014
C        1.134797   -1.093718   -0.000017
C        4.315930   -0.509556    0.000062
C        1.266322    0.319011   -0.000002
C        3.802801    0.770565    0.000071
C        2.448845    1.158534    0.000035
H        4.228887   -2.620963    0.000016
H        1.965306   -3.035715   -0.000041
H        5.399799   -0.597420    0.000091
H        4.523469    1.586826    0.000107
C        0.589877    2.422954    0.000019
H       -0.132330    3.227119    0.000014
C        1.970843    2.494270    0.000047
H        2.576833    3.390671    0.000075
N        0.164324    1.125298   -0.000004
S       -0.448815   -1.804405   -0.000075
Pd      -1.723263    0.315298   -0.000109
H       -2.389108    1.741484   -0.000135
C       -3.669798   -0.505996   -0.689293
C       -3.669479   -0.506005    0.689881
H       -3.403669   -1.397807   -1.249304
H       -4.145308    0.292704   -1.249635
H       -3.403085   -1.397780    1.249823
H       -4.144736    0.292725    1.250397

27
Pd-M-t_178, G=-1006.497270 a.u.
C        2.548220    1.766104   -0.427522
C        1.374298    1.035915   -0.251403
C        1.455627   -0.340334   -0.017003
C        2.712431   -1.013924    0.061849
C        3.885015   -0.257631   -0.102867
C        3.794146    1.112546   -0.344692
H        4.860765   -0.734716   -0.048635
H        4.701622    1.694687   -0.480203
C        1.012634   -2.465344    0.355733
H        0.391309   -3.335732    0.517788
N        0.424868   -1.229776    0.164944
C        2.388610   -2.388606    0.307186
H        3.080621   -3.211227    0.431399
H        2.503739    2.832493   -0.630397
S       -0.266328    1.759241   -0.328543
C       -0.406210    2.521380    1.341192
H       -1.413356    2.937774    1.433038
H       -0.238189    1.770840    2.115544
H        0.326383    3.326302    1.430032
Pd      -1.466868   -0.532431   -0.037688
H       -1.989898   -1.975545    0.155101
C       -3.525013    0.216543    0.393370
C       -3.423963   -0.007091   -0.963795
H       -3.391558    1.211910    0.808542
H       -3.974666   -0.518831    1.053127
H       -3.198322    0.803260   -1.651547
H       -3.790113   -0.926168   -1.410336

31
Pd-M-t_179, G=-723.159939 a.u.
C       -2.494897    1.367546   -0.000018
C       -1.355493    0.553963    0.000065
C       -1.372607   -0.833754   -0.000029
C       -2.638556   -1.426810   -0.000224
C       -3.804291   -0.640425   -0.000315
C       -3.754053    0.752069   -0.000212
H       -2.735371   -2.507651   -0.000307
H       -4.767488   -1.140308   -0.000470
H       -4.665682    1.340450   -0.000284
C       -0.015896   -2.447916   -1.226692
H        0.938023   -2.976960   -1.218094
H       -0.833431   -3.176926   -1.247512
H       -0.076013   -1.816029   -2.114343
C       -0.651122    2.660656    0.000278
H        0.133867    3.400486    0.000425
N       -0.109749   -1.590848    0.000115
C       -0.015996   -2.447578    1.227169
H       -0.833520   -3.176598    1.248108
H        0.937939   -2.976599    1.218815
H       -0.076221   -1.815448    2.114641
O       -0.214913    1.331282    0.000246
C       -1.998522    2.728666    0.000127
H       -2.584275    3.637333    0.000120
Pd       1.544252   -0.157133    0.000025
H        2.552486   -1.294453   -0.000125
C        3.232843    1.146059   -0.689424
C        3.233113    1.146118    0.688709
H        2.732444    1.928969   -1.254688
H        3.904314    0.503384   -1.251413
H        2.732940    1.929096    1.254078
H        3.904796    0.503500    1.250511

25
Pd-M-t_180, G=-702.560543 a.u.
C        3.245246   -2.050140    0.000016
C        1.874914   -2.131451    0.000010
C        0.883967   -1.085223   -0.000001
C        4.125372   -0.924842    0.000013
C        1.288066    0.292008   -0.000005
C        3.812564    0.409232    0.000006
C        2.504660    0.970675   -0.000001
H        3.754688   -3.011005    0.000023
H        1.431676   -3.123645    0.000015
H        5.183838   -1.170059    0.000017
H        4.635092    1.119287    0.000006
C        0.831372    2.478373   -0.000011
H        0.136177    3.303668   -0.000015
C        2.178383    2.377385   -0.000005
H        2.882420    3.197873   -0.000003
O       -0.349261   -1.389548   -0.000008
O        0.261889    1.221020   -0.000012
Pd      -1.786391    0.250309    0.000001
H       -2.737719    1.453380   -0.000016
C       -3.529387   -0.852906   -0.696284
C       -3.529538   -0.852768    0.696280
H       -3.090478   -1.679755   -1.249684
H       -4.172718   -0.179283   -1.254766
H       -3.090747   -1.679501    1.249948
H       -4.172978   -0.179025    1.254490

23
Pd-M-t_181, G=-664.082760 a.u.
C        1.329339    2.348055    0.000056
C        2.638202    2.005930    0.000160
C        2.717124    0.555240    0.000118
C        1.396624    0.121811   -0.000014
C        3.726531   -0.425011    0.000176
C        0.917970   -1.196346   -0.000105
C        1.959912   -2.149823   -0.000041
C        3.312138   -1.758729    0.000094
H        4.778934   -0.160686    0.000282
H        0.798474    3.286808    0.000039
H        3.464237    2.704507    0.000257
H        4.068387   -2.540253    0.000135
O        0.524162    1.212634   -0.000047
O       -0.375729   -1.457204   -0.000248
H        1.693183   -3.202563   -0.000108
Pd      -1.505702    0.330487   -0.000218
H       -2.365495    1.637296   -0.000252
C       -3.246631   -0.729749   -0.696048
C       -3.246442   -0.729132    0.697192
H       -2.817051   -1.565665   -1.241016
H       -3.879045   -0.047642   -1.255862
H       -2.816703   -1.564579    1.242757
H       -3.878680   -0.046536    1.256606

23
Pd-M-t_182, G=-1048.837158 a.u.
C       -0.578529    2.400769   -0.000035
C       -1.916708    2.562534   -0.000015
C       -2.508854    1.239868    0.000001
C       -1.426449    0.351321   -0.000012
C       -3.810815    0.717945    0.000025
C       -1.589910   -1.022964   -0.000002
C       -2.875887   -1.546682    0.000022
C       -3.973840   -0.665554    0.000036
H       -4.673702    1.375523    0.000036
H        0.256172    3.083745   -0.000052
H       -2.437905    3.509810   -0.000012
H       -4.973064   -1.088385    0.000055
O       -0.232583    1.040110   -0.000034
H       -3.030477   -2.620184    0.000030
Cl      -0.159600   -2.080539   -0.000029
Pd       1.649704   -0.345264   -0.000001
H        2.730997   -1.403062    0.000022
C        3.283012    0.970351   -0.693897
C        3.282983    0.970346    0.693974
H        2.767831    1.744537   -1.258361
H        3.984930    0.358155   -1.253368
H        2.767778    1.744522    1.258429
H        3.984881    0.358143    1.253463

23
Pd-M-t_183, G=-688.464976 a.u.
C       -0.704417    2.347259   -0.000004
C       -2.052323    2.403738   -0.000000
C       -2.544129    1.039000    0.000001
C       -1.394265    0.245670    0.000002
C       -3.795965    0.401665   -0.000000
C       -1.446812   -1.133098   -0.000003
C       -2.665296   -1.779404   -0.000004
C       -3.836011   -0.991653   -0.000003
H       -4.714785    0.978199   -0.000000
H        0.074570    3.093221   -0.000011
H       -2.642726    3.309562   -0.000002
H       -4.795475   -1.498004   -0.000004
O       -0.252188    1.016776   -0.000001
H       -2.710886   -2.862894   -0.000006
F       -0.241126   -1.827075   -0.000001
Pd       1.602533   -0.443566    0.000004
H        2.618610   -1.560913    0.000031
C        3.303398    0.733307   -0.697194
C        3.303358    0.733339    0.697181
H        2.847070    1.545321   -1.259417
H        3.971322    0.082255   -1.254685
H        2.846981    1.545443    1.259235
H        3.971211    0.082358    1.254842

27
Pd-M-t_184, G=-703.735365 a.u.
C        0.626636   -2.541998   -0.000219
C        1.973299   -2.625579   -0.000138
C        2.490403   -1.271060   -0.000002
C        1.362690   -0.450509   -0.000014
C        3.758428   -0.666357    0.000125
C        1.404810    0.937649    0.000096
C        2.661883    1.532635    0.000229
C        3.818009    0.722981    0.000238
H        4.664948   -1.261804    0.000136
H       -0.166996   -3.272449   -0.000328
H        2.546579   -3.542242   -0.000174
H        4.784896    1.215583    0.000341
O        0.205436   -1.205428   -0.000147
O        0.177152    1.599749    0.000104
H        2.770434    2.610466    0.000328
C        0.189907    3.050714   -0.000189
H        0.693658    3.410589    0.900225
H        0.693735    3.410233   -0.900703
H       -0.852401    3.360711   -0.000283
Pd      -1.580384    0.276898   -0.000194
H       -2.599625    1.396568   -0.000288
C       -3.263104   -0.939476   -0.694582
C       -3.262785   -0.939090    0.695712
H       -2.791116   -1.741828   -1.257355
H       -3.939084   -0.298495   -1.253443
H       -2.790537   -1.740969    1.258943
H       -3.938584   -0.297693    1.254311

29
Pd-M-t_185, G=-1008.550359 a.u.
C       -3.657601    1.622978    0.223584
C       -2.307703    1.855903    0.114443
C       -1.208855    0.951537   -0.087502
C       -4.410379    0.409124    0.164849
C       -1.441101   -0.457883   -0.066694
C       -3.942839   -0.870170    0.048844
C       -2.575412   -1.270600   -0.028961
H       -4.261445    2.516884    0.361511
H       -2.026339    2.902692    0.171690
H       -5.488292    0.528032    0.232594
H       -4.672163   -1.675662    0.037381
C       -0.763141   -2.601865   -0.075306
H        0.016602   -3.346844   -0.081231
C       -2.110666   -2.636020   -0.047957
H       -2.730316   -3.521694   -0.030256
O       -0.327461   -1.287422   -0.087698
P        0.420201    1.508004   -0.441329
C        0.517253    3.304683    0.012358
H        1.560219    3.612648   -0.108337
H       -0.085138    3.922385   -0.661023
H        0.219892    3.492683    1.048838
Pd       1.788579   -0.508578    0.013070
H        2.453463   -1.918324    0.191387
C        3.855333    0.077957   -0.435116
C        3.641004    0.239668    0.929570
H        3.762515    0.916344   -1.119746
H        4.367068   -0.800253   -0.816384
H        3.379515    1.208605    1.344533
H        3.971093   -0.515473    1.636683

31
Pd-M-t_186, G=-1009.790442 a.u.
C       -2.855848   -1.081378   -0.000020
C       -1.610330   -0.445710    0.000062
C       -1.399645    0.928113   -0.000013
C       -2.567384    1.707686   -0.000167
C       -3.839700    1.112105   -0.000248
C       -4.002081   -0.273820   -0.000178
H       -2.494737    2.791509   -0.000231
H       -4.717504    1.750467   -0.000373
H       -4.994145   -0.714021   -0.000249
C        0.462811    2.654138    1.455621
H        1.461392    3.102691    1.481233
H       -0.279176    3.457391    1.405286
H        0.310594    2.086336    2.377741
C       -1.241542   -2.653189    0.000199
H       -0.574218   -3.500035    0.000301
C        0.462976    2.654583   -1.454968
H       -0.278979    3.457856   -1.404468
H        1.461578    3.103102   -1.480336
H        0.310839    2.087070   -2.377279
O       -0.602674   -1.402166    0.000209
C       -2.580931   -2.504606    0.000074
H       -3.302600   -3.309693    0.000050
P        0.328918    1.527455    0.000144
Pd       1.498116   -0.716170   -0.000120
H        2.049170   -2.180881   -0.000409
C        3.534413   -0.224063   -0.693786
C        3.534737   -0.225110    0.693571
H        3.430543    0.701086   -1.253547
H        3.887529   -1.086704   -1.250796
H        3.431006    0.699178    1.254777
H        3.888157   -1.088554    1.249133

25
Pd-M-t_187, G=-1025.529955 a.u.
C        3.616264   -1.770148    0.000014
C        2.257186   -1.998855   -0.000005
C        1.150491   -1.088780   -0.000021
C        4.359161   -0.557881    0.000022
C        1.373906    0.313057   -0.000006
C        3.881509    0.728749    0.000022
C        2.519166    1.126334    0.000012
H        4.224186   -2.671683    0.000020
H        1.957075   -3.043048   -0.000011
H        5.439646   -0.672544    0.000032
H        4.609642    1.535376    0.000031
C        0.706544    2.454308    0.000006
H       -0.071081    3.202216    0.000007
C        2.055181    2.490659    0.000018
H        2.674649    3.376653    0.000032
O        0.267244    1.145161   -0.000009
S       -0.424105   -1.770510   -0.000047
Pd      -1.806215    0.301624   -0.000024
H       -2.577769    1.655481    0.000058
C       -3.723225   -0.503701   -0.695465
C       -3.723083   -0.503865    0.695635
H       -3.454878   -1.396473   -1.254144
H       -4.226046    0.281995   -1.251310
H       -3.454629   -1.396769    1.254049
H       -4.225777    0.281711    1.251768

23
Pd-M-t_188, G=-987.091280 a.u.
C        0.622957    2.403919    0.000191
C        1.969103    2.530284    0.000099
C        2.519374    1.190651    0.000009
C        1.414926    0.331229    0.000065
C        3.804521    0.626002   -0.000128
C        1.457744   -1.060611   -0.000006
C        2.757972   -1.591753   -0.000155
C        3.895137   -0.764749   -0.000211
H        4.694185    1.247970   -0.000178
H       -0.188896    3.114752    0.000272
H        2.516068    3.463216    0.000092
H        4.875536   -1.233553   -0.000326
O        0.242294    1.070793    0.000176
H        2.880438   -2.670778   -0.000226
S        0.001591   -2.076916    0.000117
Pd      -1.596855   -0.371681    0.000073
H       -2.605250   -1.516102    0.000102
C       -3.187983    1.066420    0.688349
C       -3.187774    1.066261   -0.689035
H       -2.643768    1.818970    1.253711
H       -3.894844    0.466429    1.252898
H       -2.643395    1.818710   -1.254380
H       -3.894440    0.466136   -1.253680

27
Pd-M-t_189, G=-1026.738316 a.u.
C        0.592562    2.545820    0.362754
C        1.931831    2.700944    0.327764
C        2.504289    1.390989    0.094456
C        1.416010    0.513989    0.008761
C        3.796941    0.867698   -0.054808
C        1.532101   -0.852026   -0.218702
C        2.827615   -1.353323   -0.384186
C        3.939553   -0.498749   -0.291717
H        4.668301    1.511820    0.004380
H       -0.233127    3.224664    0.507095
H        2.463348    3.634311    0.450904
H        4.931883   -0.918795   -0.419703
O        0.233193    1.206126    0.170106
H        2.975215   -2.408864   -0.591204
S        0.075963   -1.895126   -0.361174
C        0.069364   -2.784591    1.255748
H       -0.831875   -3.401437    1.268898
H        0.953489   -3.423878    1.292033
H        0.065780   -2.082407    2.089630
Pd      -1.615922   -0.189273   -0.127845
H       -2.659073   -1.275605   -0.326494
C       -3.292680    1.123631    0.646947
C       -3.261614    1.259512   -0.721303
H       -2.777989    1.826934    1.297612
H       -3.993402    0.447612    1.128859
H       -2.712969    2.068693   -1.198151
H       -3.933929    0.693146   -1.359314

29
Pd-M-t_190, G=-718.196157 a.u.
C       -0.917698   -2.897729   -0.000132
C       -2.249991   -2.651261   -0.000091
C       -1.229929   -0.644888    0.000081
H       -3.087852   -3.331456   -0.000149
N       -2.420661   -1.269375    0.000048
N       -0.294540   -1.652511   -0.000011
C       -3.735118   -0.621379   -0.000031
H       -4.288629   -0.918303   -0.894335
H       -4.289241   -0.919450    0.893508
H       -3.588038    0.456936    0.000710
H       -0.382509   -3.832859   -0.000229
C        1.092046   -1.360629   -0.000010
C        2.068315   -2.353902    0.000193
N        1.384894   -0.047656   -0.000180
C        3.405106   -1.958272    0.000225
H        1.804433   -3.404446    0.000355
C        2.676221    0.319370   -0.000102
C        3.720501   -0.599712    0.000087
H        4.189231   -2.708680    0.000379
H        2.868296    1.387467   -0.000203
H        4.748651   -0.256020    0.000122
Pd      -0.468375    1.220142   -0.000010
H       -1.882269    1.844079    0.000271
C        0.353275    3.290024    0.682369
C        0.354823    3.289303   -0.682400
H        1.241512    3.030072    1.253183
H       -0.474234    3.709865    1.246319
H        1.244227    3.028829   -1.251151
H       -0.471504    3.708662   -1.248443

31
Pd-M-t_191, G=-794.409134 a.u.
C       -2.241372    1.518529    0.000022
C       -1.702548    2.781577   -0.000001
C        0.050191    1.345939   -0.000045
H       -2.179988    3.748974    0.000011
N       -0.320710    2.644196   -0.000043
N       -1.132673    0.662831   -0.000002
C        0.599645    3.785027    0.000000
H        0.430644    4.390895   -0.893559
H        0.431405    4.390251    0.894143
H        1.619253    3.403733   -0.000571
C       -1.235758   -0.722359    0.000015
C       -2.521040   -1.293704    0.000042
N       -0.079061   -1.400700   -0.000001
C       -2.561670   -2.700423    0.000050
C       -0.154489   -2.739388    0.000001
C       -1.374509   -3.423750    0.000029
H       -3.520256   -3.211146    0.000070
H        0.788890   -3.275894   -0.000014
H       -1.381127   -4.507999    0.000033
C       -3.680214   -0.422047    0.000060
H       -4.665170   -0.877706    0.000081
C       -3.549751    0.931905    0.000052
H       -4.416666    1.583076    0.000068
Pd       1.654348    0.110534   -0.000078
H        2.608459    1.319965   -0.000134
C        3.429113   -1.221458    0.682975
C        3.428539   -1.222455   -0.682676
H        2.943179   -2.010029    1.252299
H        4.055247   -0.536883    1.247311
H        2.942165   -2.011782   -1.250574
H        4.054264   -0.538658   -1.248410

27
Pd-M-t_192, G=-679.671641 a.u.
C        2.697195    1.412866    0.000200
C        0.201880    1.839430    0.000088
C        0.008779    3.213472   -0.000141
C        3.425615    0.260161    0.000152
C        1.249460   -0.319703   -0.000074
H        4.492895    0.102066    0.000226
N        2.523805   -0.792104   -0.000004
N        1.368207    1.038478    0.000059
C        2.900642   -2.199125   -0.000106
H        3.489419   -2.431636   -0.892965
H        3.489177   -2.431837    0.892861
H        1.986749   -2.792333   -0.000295
C       -1.956871    2.098900    0.000053
H       -3.001666    1.812341    0.000096
C       -1.402063    3.375822   -0.000142
H       -1.941997    4.314223   -0.000253
H        3.006192    2.445838    0.000334
H        0.761892    3.991041   -0.000288
N       -0.970657    1.151145    0.000204
Pd      -0.664559   -0.979333   -0.000109
H       -0.216017   -2.489556   -0.000437
C       -2.773207   -1.579221    0.683795
C       -2.773507   -1.579007   -0.683332
H       -3.082327   -0.702998    1.246265
H       -2.624201   -2.494580    1.247948
H       -3.082722   -0.702915   -1.245959
H       -2.624719   -2.494523   -1.247285

29
Pd-M-t_193, G=-755.880190 a.u.
C       -2.547783    0.822897    0.000139
C       -1.018757   -1.049312   -0.000057
C       -2.058020   -1.983592    0.000038
C       -3.392160   -1.471213    0.000195
C       -3.636553   -0.110184    0.000247
C       -2.334713    2.195598    0.000142
C       -0.275379    1.232093   -0.000103
H       -4.239745   -2.152335    0.000278
H       -4.651409    0.271755    0.000369
H       -3.031383    3.018595    0.000243
N       -0.960934    2.405664   -0.000005
N       -1.257865    0.295987   -0.000016
C       -0.340903    3.723532   -0.000071
H       -0.641536    4.281048   -0.892446
H       -0.641538    4.281130    0.892252
H        0.740673    3.590334   -0.000065
C        0.001859   -2.921206   -0.000196
H        0.841252   -3.605804   -0.000298
C       -1.351373   -3.235446   -0.000056
H       -1.776357   -4.230832   -0.000029
N        0.219920   -1.547094   -0.000192
Pd       1.546897    0.296273   -0.000235
H        2.251151    1.681974   -0.000226
C        3.462503   -0.742302    0.685293
C        3.462743   -0.743201   -0.683996
H        3.070919   -1.584542    1.248109
H        4.006115    0.009930    1.248590
H        3.071363   -1.586071   -1.246007
H        4.006609    0.008373   -1.247928

26
Pd-M-t_194, G=-662.467210 a.u.
C        1.547319   -0.949732    0.000001
C        2.574544   -1.904158    0.000050
C        1.953528   -3.165681    0.000050
C        0.573675   -2.936750    0.000004
N        0.325914   -1.604446   -0.000028
H        3.639192   -1.706254    0.000088
H        2.441384   -4.131855    0.000084
H       -0.238268   -3.650732   -0.000010
C        1.560662    0.485145   -0.000002
C        2.740146    1.263541    0.000042
N        0.340507    1.105225   -0.000058
C        2.656323    2.644045    0.000027
H        3.702667    0.763528    0.000087
C        0.276751    2.445170   -0.000083
C        1.396772    3.263406   -0.000040
H        3.562634    3.243740    0.000062
H       -0.723219    2.873196   -0.000135
H        1.289949    4.342589   -0.000057
Pd      -1.298245   -0.391577   -0.000060
H       -2.275106   -1.599203   -0.000003
C       -2.978135    0.888139    0.689570
C       -2.978464    0.888070   -0.689208
H       -2.501275    1.685506    1.253805
H       -3.639880    0.237174    1.251921
H       -2.501910    1.685260   -1.253949
H       -3.640576    0.236987   -1.250987

26
Pd-M-t_195, G=-682.707087 a.u.
C       -0.938611    2.730179    0.000281
C        0.085369    3.621369   -0.000138
C        1.295504    2.860270   -0.000335
C        0.944223    1.538325   -0.000037
O       -0.439201    1.447576    0.000364
H       -2.013611    2.818104    0.000569
H       -0.003517    4.698326   -0.000287
H        2.299879    3.259201   -0.000660
C        1.688170    0.290704    0.000055
C        3.090930    0.292732    0.000144
N        0.995474   -0.882250   -0.000033
C        3.779656   -0.912590    0.000129
H        3.626006    1.235426    0.000228
C        1.673880   -2.050797   -0.000050
C        3.059499   -2.110118    0.000026
H        4.865093   -0.919350    0.000199
H        1.073474   -2.951198   -0.000123
H        3.557011   -3.073330    0.000008
Pd      -1.115325   -0.757310   -0.000100
H       -1.293466   -2.262873   -0.000320
C       -3.242386   -0.685154    0.689394
C       -3.242535   -0.684949   -0.689168
H       -3.298461    0.241872    1.255615
H       -3.412679   -1.598550    1.251871
H       -3.298723    0.242181   -1.255209
H       -3.412979   -1.598241   -1.251767

28
Pd-M-t_196, G=-758.898819 a.u.
C        3.562622    1.361307    0.000122
C        2.190995    1.661192    0.000021
C        1.123395    0.740988   -0.000029
C        4.173677    0.107749    0.000180
C        1.097260   -0.647302   -0.000007
C        3.599212   -1.172130    0.000149
C        2.250981   -1.537446    0.000060
H        4.231314    2.218652    0.000154
H        5.260019    0.124333    0.000253
H        4.305096   -2.000122    0.000195
O       -0.070244    1.418961   -0.000132
N       -0.045855   -1.372902   -0.000075
C        0.322942   -2.700101   -0.000079
H       -0.434661   -3.471546   -0.000140
C        0.232883    2.775425   -0.000152
C        1.566689    2.968593   -0.000060
H        2.075840    3.922204   -0.000053
H       -0.618130    3.438651   -0.000237
C        1.694764   -2.846672    0.000011
H        2.244602   -3.777564    0.000039
Pd      -1.839890   -0.341143   -0.000175
H       -2.618633   -1.636414   -0.000149
C       -3.713723    0.664346    0.689526
C       -3.713925    0.664933   -0.688512
H       -3.358635    1.523299    1.254876
H       -4.268033   -0.080452    1.253269
H       -3.359055    1.524310   -1.253352
H       -4.268466   -0.079438   -1.252592

24
Pd-M-t_197, G=-644.196937 a.u.
C       -0.038774    2.773127   -0.000017
C        1.185689    3.355439   -0.000006
C        2.159528    2.302894    0.000014
C        1.478450    1.114129    0.000014
O        0.113259    1.396897   -0.000005
H       -1.054307    3.134919   -0.000033
H        1.382873    4.418769   -0.000010
H        3.234123    2.413086    0.000025
C        1.815393   -0.281565    0.000008
C        3.056056   -0.918386   -0.000053
N        0.813668   -1.243132    0.000051
C        2.800439   -2.308424   -0.000049
H        4.022752   -0.430919   -0.000090
C        1.419888   -2.467016    0.000011
H        3.535532   -3.102914   -0.000083
H        0.831067   -3.373343    0.000028
Pd      -1.094275   -0.586811    0.000028
H       -1.608320   -2.021665    0.000072
C       -3.089480    0.118197    0.689371
C       -3.089462    0.118083   -0.689503
H       -2.872593    1.022418    1.253089
H       -3.525016   -0.700597    1.253628
H       -2.872588    1.022226   -1.253352
H       -3.524988   -0.700798   -1.253639

14
Pd-N-c_031, G=-843.034373 a.u., freq(imag)=i182.53
C        2.676472    0.402422   -0.091032
H        3.632421    0.905577   -0.157711
C        2.558663   -0.914834   -0.045809
H        3.370042   -1.631010   -0.068566
F        1.334607   -1.526651    0.041436
Cl       1.300583    1.488252   -0.041601
Pd      -0.627314   -0.297508    0.060534
H       -1.578959   -1.481159    0.233557
C       -2.846833   -0.109352   -0.438808
C       -2.348514    1.002968    0.242125
H       -3.477014   -0.832447    0.072498
H       -2.859946   -0.144722   -1.525295
H       -2.543049    1.129570    1.305040
H       -2.047148    1.891894   -0.308653

14
Pd-N-c_032, G=-781.286237 a.u., freq(imag)=i79.99
C        2.433893    0.635601   -0.113820
H        3.357462    1.205785   -0.196084
C        2.559241   -0.686991   -0.080765
H        3.441319   -1.309557   -0.113630
F        1.408164   -1.489473    0.030664
S        0.949404    1.571741   -0.024429
Pd      -0.525219   -0.369608    0.072518
H       -1.345832   -1.707747    0.249223
C       -2.637170   -0.106407   -0.486020
C       -2.182018    0.994087    0.246409
H       -3.282652   -0.846086   -0.026991
H       -2.630148   -0.091364   -1.572507
H       -2.418250    1.088513    1.302917
H       -1.869447    1.902053   -0.258679

18
Pd-N-c_033, G=-820.929419 a.u., freq(imag)=i94.67
C        2.482747   -0.267576   -0.392238
H        3.507390   -0.010345   -0.644449
C        2.204475   -1.512640   -0.030696
H        2.890336   -2.346593    0.052048
F        0.925135   -1.899058    0.297606
S        1.257669    1.011709   -0.596737
C        1.735094    2.188074    0.739210
H        1.039438    3.027995    0.674752
H        1.672911    1.715179    1.719620
H        2.747864    2.546405    0.543426
Pd      -0.771470   -0.355761    0.123558
H       -1.848794   -1.325293    0.643099
C       -2.871774    0.131950   -0.523422
C       -2.255173    1.230372    0.076560
H       -3.621105   -0.444080    0.010484
H       -2.832403   -0.015038   -1.600131
H       -2.484449    1.493321    1.106744
H       -1.804714    2.006585   -0.536429

18
Pd-N-c_034, G=-452.885206 a.u., freq(imag)=i77.74
C        2.370716    0.340324   -0.061716
H        3.349901    0.823431   -0.104253
C        2.289740   -1.149068   -0.037084
H        3.214988   -1.739017   -0.065493
N        1.267931    0.989970   -0.036962
O        1.203910   -1.723222    0.009736
C        1.287105    2.446171   -0.065659
H        0.718888    2.782689   -0.939737
H        0.774629    2.816335    0.828833
H        2.302162    2.854283   -0.106385
Pd      -0.527917   -0.411374    0.052830
H       -1.504597   -1.582437    0.181530
C       -2.671592    0.144669   -0.497474
C       -2.117262    1.070350    0.370399
H       -3.368365   -0.607312   -0.141705
H       -2.620346    0.278802   -1.575192
H       -2.351253    1.042995    1.432324
H       -1.690877    1.994759   -0.010045

22
Pd-N-c_035, G=-758.913897 a.u., freq(imag)=i63.47
C       -2.350943    0.617914    0.070133
H       -3.430840    0.723604    0.135339
C       -1.554668    1.835804    0.044562
H       -2.082860    2.792630    0.064406
N       -0.263812    1.839051   -0.001039
C       -2.749683   -2.237635    0.063182
H       -2.633241   -2.871690   -0.822396
H       -2.542228   -2.851079    0.947048
H       -3.776005   -1.864593    0.112225
C        0.447818    3.119007   -0.030276
H        1.112611    3.177382    0.836360
H        1.063796    3.162721   -0.933279
H       -0.249063    3.963855   -0.018034
P       -1.544903   -0.850093   -0.013822
Pd       0.810934    0.001954   -0.040734
H        2.109811    0.845054   -0.058173
C        2.528522   -1.404181    0.588518
C        1.860576   -1.965072   -0.473925
H        2.271896   -1.655602    1.614829
H        3.454811   -0.858200    0.443824
H        1.101036   -2.724273   -0.316353
H        2.227818   -1.846694   -1.490619

18
Pd-N-c_036, G=-775.867601 a.u., freq(imag)=i176.08
C        2.547601   -0.378024   -0.000444
H        3.615211   -0.595956   -0.000849
C        2.139568    1.025957   -0.000341
H        2.919955    1.790662   -0.000530
N        0.892287    1.343423    0.000046
C        0.521573    2.753090    0.000250
H       -0.092583    2.952892   -0.884224
H       -0.092750    2.952594    0.884669
H        1.393501    3.415129    0.000433
S        1.483102   -1.626267    0.000096
Pd      -0.534711   -0.335180    0.000176
H       -1.405957   -1.638623    0.000172
C       -2.883197   -0.494158   -0.000454
C       -2.412644    0.814210   -0.000328
H       -3.207986   -0.966409    0.922478
H       -3.207398   -0.966453   -0.923571
H       -2.389437    1.382158    0.926834
H       -2.388905    1.382163   -0.927472

18
Pd-N-c_037, G=-838.061073 a.u., freq(imag)=i83.53
C        2.620625    0.103144    0.150836
H        3.689586   -0.026263    0.116783
C        1.905902    1.253088    0.099858
H        2.505844    2.167340    0.162046
N        0.571485    1.391438   -0.044567
C        0.037169    2.738466    0.018242
H       -0.709736    2.904631   -0.768557
H       -0.447260    2.959757    0.984481
H        0.828041    3.489781   -0.122207
Cl       1.713787   -1.436072    0.031625
Pd      -0.519603   -0.419664   -0.107565
H       -1.101854   -1.859555   -0.356941
C       -2.674825   -0.651209    0.459738
C       -2.424307    0.604205   -0.086857
H       -2.656212   -0.806573    1.534813
H       -3.173308   -1.419419   -0.119945
H       -2.263052    1.460414    0.558719
H       -2.692479    0.821448   -1.117747

18
Pd-N-c_038, G=-477.694014 a.u., freq(imag)=i792.64
C        2.325741   -1.467716    0.031851
H        3.189562   -2.120955    0.038749
C        2.378278   -0.124351    0.059563
H        3.383751    0.301976    0.092491
N        1.312947    0.751085    0.060392
C        1.727958    2.152051    0.138056
H        0.851875    2.802359    0.140739
H        2.304161    2.348323    1.055611
H        2.360151    2.431088   -0.719664
F        1.151775   -2.144091   -0.004396
Pd      -0.596457    0.228495   -0.137886
H       -1.541429    0.066781   -1.415739
C       -2.731616   -0.355883   -0.359541
C       -2.324098   -0.319908    0.996944
H       -2.866512   -1.320202   -0.843280
H       -3.379569    0.431937   -0.735903
H       -2.083231   -1.241795    1.519468
H       -2.595901    0.523775    1.625864

26
Pd-N-c_039, G=-512.369498 a.u., freq(imag)=i643.33
C        2.246052   -0.615560   -0.034799
H        3.234713   -1.086759   -0.023836
C        2.174521    0.740095    0.005966
H        3.032866    1.405013   -0.027936
N        1.166928   -1.422421   -0.117170
N        0.851063    1.364750    0.014845
C        1.332111   -2.844001    0.088208
H        0.653411   -3.409296   -0.562436
H        2.360865   -3.158326   -0.151249
H        1.128306   -3.160233    1.126059
C        0.684016    2.235390   -1.174339
H       -0.303910    2.707156   -1.165653
H        1.452343    3.024072   -1.181671
H        0.791855    1.628714   -2.074799
C        0.668490    2.169121    1.247891
H        1.431498    2.960808    1.304471
H       -0.323037    2.633853    1.255502
H        0.773711    1.515715    2.115258
Pd      -0.573764   -0.318935   -0.020901
H       -1.546567   -1.602254   -0.023684
C       -2.829243   -0.600658    0.008304
C       -2.439365    0.757498    0.025991
H       -3.201092   -1.062949    0.919338
H       -3.224738   -1.032421   -0.907799
H       -2.493999    1.314710    0.958095
H       -2.518532    1.345608   -0.885268

22
Pd-N-c_040, G=-492.943546 a.u., freq(imag)=i161.04
C       -2.350270    0.558598   -0.266770
H       -3.418775    0.553882   -0.434379
C       -1.546320    1.626714   -0.078443
H       -2.002442    2.619292   -0.130883
N       -0.216705    1.543756    0.201084
C        0.557454    2.762654    0.132755
H        1.399845    2.726445    0.834586
H        0.975758    2.969998   -0.869523
H       -0.056849    3.634049    0.410301
O       -1.723740   -0.720407   -0.323535
C       -2.429803   -1.733374    0.407678
H       -3.453982   -1.801662    0.020793
H       -1.909728   -2.676741    0.237528
H       -2.457859   -1.497307    1.477340
Pd       0.426407   -0.424417   -0.027623
H        0.731375   -1.996260   -0.113025
C        2.488669   -1.279778   -0.097582
C        2.480588    0.112299    0.077882
H        2.681307   -1.709035   -1.075785
H        2.685337   -1.934900    0.744914
H        2.666322    0.770661   -0.766159
H        2.649906    0.539062    1.062508

26
Pd-N-c_041, G=-799.025518 a.u., freq(imag)=i702.54
C        0.640461    2.241946    0.000264
H        0.671346    3.338636    0.000305
C        1.842253    1.556131    0.000317
H        2.789464    2.085548    0.000542
N       -0.574132    1.685293    0.000208
C       -1.743397    2.538584   -0.000308
H       -2.373524    2.363882    0.884193
H       -1.460161    3.602202    0.000348
H       -2.372282    2.364650   -0.885864
C        2.629818   -0.912999    1.433636
H        2.592501   -2.007493    1.411184
H        3.678116   -0.592413    1.411313
H        2.174897   -0.563425    2.364379
C        2.629343   -0.912434   -1.434253
H        3.677672   -0.591942   -1.412100
H        2.591937   -2.006935   -1.412295
H        2.174168   -0.562392   -2.364695
P        1.696637   -0.200050   -0.000006
Pd      -0.640269   -0.414964    0.000076
H       -0.664715   -2.049950    0.000260
C       -2.283522   -2.024112   -0.000103
C       -2.793305   -0.706646    0.000059
H       -2.323672   -2.611222    0.914147
H       -2.323726   -2.611057   -0.914461
H       -3.170058   -0.274523    0.922915
H       -3.170100   -0.274322   -0.922686

22
Pd-N-c_042, G=-815.958299 a.u., freq(imag)=i511.09
C       -2.301668    0.919715   -0.312009
H       -3.329545    1.170598   -0.540473
C       -1.335154    1.865168   -0.069879
H       -1.664247    2.909275   -0.007108
N       -0.025659    1.633316    0.076690
C        0.852224    2.742441    0.383858
H        1.321479    2.635421    1.373822
H        1.664622    2.829244   -0.352290
H        0.303913    3.696361    0.383076
S       -1.802888   -0.756804   -0.492757
C       -2.313051   -1.563436    1.094372
H       -3.404992   -1.562864    1.143574
H       -1.946480   -2.593950    1.083830
H       -1.898950   -1.019824    1.944787
Pd       0.549641   -0.371422   -0.121602
H        0.898961   -1.935269   -0.294827
C        2.549852   -1.447882   -0.015364
C        2.647468   -0.062150    0.207523
H        2.840103   -1.863887   -0.975819
H        2.612278   -2.136797    0.822162
H        2.989843    0.591406   -0.590099
H        2.757312    0.318227    1.219342

22
Pd-N-c_043, G=-877.725880 a.u., freq(imag)=i86.79
C        2.530683   -0.563434   -0.065071
H        3.548022   -0.932573   -0.098598
C        2.193982    0.719032   -0.075969
H        2.999865    1.453635   -0.121517
N        0.849321    1.257619   -0.032322
C        0.640912    2.070607   -1.270650
H       -0.349637    2.528805   -1.237949
H        1.392158    2.867897   -1.344975
H        0.713618    1.423704   -2.146943
C        0.744604    2.136180    1.174694
H       -0.246235    2.593030    1.201171
H        0.891521    1.535878    2.074495
H        1.499352    2.932880    1.143003
Cl       1.345148   -1.866318    0.011101
Pd      -0.676510   -0.455862    0.061556
H       -1.534470   -1.729180    0.180997
C       -2.894386   -0.210127   -0.472487
C       -2.450107    0.812620    0.350681
H       -3.489293   -1.026773   -0.076482
H       -2.877470   -0.111541   -1.554977
H       -2.668325    0.798289    1.416059
H       -2.166545    1.770411   -0.075515

22
Pd-N-c_044, G=-517.355142 a.u., freq(imag)=i100.96
C       -2.213761   -1.364049   -0.066500
H       -3.008585   -2.096844   -0.101758
C       -2.319764   -0.045029   -0.090585
H       -3.313721    0.397144   -0.153047
N       -1.190696    0.863825   -0.036330
C       -1.334561    1.730842    1.172744
H       -0.503583    2.438521    1.207495
H       -2.276442    2.293955    1.137850
H       -1.320095    1.109883    2.070417
C       -1.199645    1.707131   -1.269318
H       -0.369133    2.415555   -1.226325
H       -1.089183    1.069561   -2.148523
H       -2.137746    2.272342   -1.348181
F       -0.975580   -1.966367    0.015432
Pd       0.691061   -0.436072    0.070112
H        1.798944   -1.492807    0.223882
C        2.774321    0.218817   -0.503414
C        2.158079    1.128103    0.354661
H        2.711452    0.332418   -1.582857
H        3.545550   -0.453129   -0.140858
H        1.685652    2.021409   -0.044753
H        2.415161    1.146937    1.411380

22
Pd-N-c_045, G=-492.976750 a.u., freq(imag)=i533.13
C        1.868093   -1.593706    0.000027
H        2.621806   -2.391053    0.000047
C        2.282383   -0.306774    0.000011
H        3.325173    0.001700    0.000013
O        0.622329   -2.001206    0.000020
N        1.275363    0.755320   -0.000021
C        1.414497    1.598233   -1.212103
H        1.286680    0.972087   -2.096491
H        0.658817    2.390339   -1.210698
H        2.412551    2.061556   -1.245128
C        1.414476    1.598292    1.212020
H        1.286653    0.972187    2.096437
H        2.412526    2.061625    1.245038
H        0.658786    2.390389    1.210566
Pd      -0.631781   -0.353003    0.000008
H       -1.924137   -1.285937    0.000154
C       -2.835687    0.149002   -0.000178
C       -2.007355    1.289142    0.000169
H       -3.334766   -0.157147    0.915054
H       -3.334529   -0.156794   -0.915661
H       -1.866283    1.848020    0.922259
H       -1.865983    1.848430   -0.921626

26
Pd-N-c_046, G=-532.628239 a.u., freq(imag)=i86.93
C        2.370908    0.240444   -0.017695
H        3.450948    0.133490   -0.014420
C        1.752096    1.414882    0.059359
H        2.334105    2.332723    0.117986
O        1.661014   -0.933626   -0.158673
N        0.304837    1.550328    0.053211
C       -0.096685    2.384493   -1.117780
H        0.208499    1.886297   -2.039788
H       -1.181066    2.514534   -1.116498
H        0.376968    3.374019   -1.068999
C        2.375973   -2.165221    0.133670
H        3.324025   -2.160636   -0.410135
H        2.543971   -2.248489    1.210451
H        1.743862   -2.975616   -0.222588
C       -0.118440    2.217200    1.318746
H       -1.202251    2.354985    1.314318
H        0.166116    1.596253    2.170237
H        0.357762    3.202013    1.416000
Pd      -0.484758   -0.576700   -0.083658
H       -0.809494   -2.080508   -0.226716
C       -2.616398   -1.174250    0.446844
C       -2.578782    0.003928   -0.284725
H       -2.622841   -1.163081    1.533667
H       -2.896771   -2.111565   -0.021785
H       -2.645553    0.962185    0.221796
H       -2.803381   -0.000546   -1.348862

30
Pd-N-c_047, G=-838.691113 a.u., freq(imag)=i53.04
C        1.153944   -2.056472    0.051485
H        1.893850   -2.858582    0.078176
C       -0.153887   -2.311348    0.065921
H       -0.485071   -3.348159    0.104788
N        1.745930   -0.721527   -0.000912
P       -1.363143   -0.950104    0.021656
C        2.620655   -0.557570    1.207261
H        3.367885   -1.361337    1.244092
H        3.125249    0.407009    1.149668
H        2.004903   -0.594379    2.107180
C        2.593501   -0.640453   -1.236609
H        3.095820    0.326885   -1.257294
H        3.342535   -1.443258   -1.234323
H        1.958458   -0.741049   -2.118116
C       -2.439722   -1.236605    1.493832
H       -3.252614   -0.503152    1.498374
H       -2.875217   -2.241236    1.476475
H       -1.857085   -1.113926    2.410975
C       -2.462277   -1.351219   -1.406026
H       -2.893687   -2.352547   -1.304157
H       -3.278682   -0.623286   -1.454752
H       -1.895063   -1.297730   -2.339326
Pd       0.262557    0.888215   -0.040567
H        1.470001    1.898915   -0.093405
C       -0.671688    2.858437    0.616498
C       -1.226367    2.494358   -0.589910
H        0.138395    3.577210    0.667880
H       -1.159914    2.613153    1.556408
H       -0.841312    2.896299   -1.523594
H       -2.195401    2.008767   -0.636159

22
Pd-N-c_048, G=-815.972175 a.u., freq(imag)=i656.07
C        2.354270   -0.941032    0.000094
H        3.337006   -1.411050    0.000139
C        2.297903    0.396916    0.000057
H        3.188677    1.026082    0.000065
N        1.031083    1.126851    0.000048
C        0.966093    1.980281   -1.214406
H        0.038278    2.558486   -1.212583
H        1.818879    2.675828   -1.243671
H        0.996188    1.341407   -2.098538
C        0.965936    1.980044    1.214660
H        0.038150    2.558296    1.212802
H        0.995869    1.340990    2.098668
H        1.818745    2.675550    1.244196
S        0.985298   -2.033461    0.000043
Pd      -0.648598   -0.307697   -0.000162
H       -1.821076   -1.407186   -0.000143
C       -2.933159   -0.231412    0.000508
C       -2.345902    1.052428   -0.000165
H       -3.375999   -0.616003    0.915913
H       -3.377024   -0.616603   -0.914148
H       -2.317409    1.626495    0.922589
H       -2.317990    1.625828   -0.923354

26
Pd-N-c_049, G=-855.629999 a.u., freq(imag)=i279.53
C        2.291284    0.829426   -0.149110
H        3.359292    1.028027   -0.171761
C        1.414804    1.809957    0.055834
H        1.765049    2.832300    0.208218
N       -0.029082    1.643892    0.082326
C       -0.609055    2.403455   -1.069810
H       -1.697700    2.334423   -1.029626
H       -0.318885    3.461476   -1.022650
H       -0.250806    1.972329   -2.006128
C       -0.535308    2.220808    1.364463
H       -1.624694    2.159995    1.377951
H       -0.127861    1.654298    2.203802
H       -0.239034    3.274105    1.459856
S        1.790801   -0.836696   -0.540000
C        2.571718   -1.788898    0.827322
H        2.207689   -1.451141    1.797730
H        2.306292   -2.835529    0.663639
H        3.655633   -1.673541    0.754677
Pd      -0.539924   -0.539399   -0.092042
H       -0.786319   -2.089379   -0.231383
C       -2.548634   -1.728637    0.017622
C       -2.698332   -0.360156    0.238345
H       -2.537170   -2.422811    0.853161
H       -2.764957   -2.157600   -0.956763
H       -2.817802    0.011449    1.252915
H       -3.060329    0.278113   -0.563975

18
Pd-N-c_050, G=-739.489560 a.u., freq(imag)=i74.97
C        1.721965   -1.901270    0.029283
H        2.316010   -2.824459    0.054971
C        2.421986   -0.622629    0.051547
H        3.508348   -0.628820    0.092081
O        0.485635   -2.024390   -0.014659
P        1.465555    0.758774    0.015091
C        2.531233    2.250860    0.065120
H        3.591617    1.988835    0.096017
H        2.328686    2.865867   -0.819514
H        2.273085    2.846352    0.948773
Pd      -0.831602   -0.310041   -0.052854
H       -2.009359   -1.298258   -0.141948
C       -2.773512    0.724458    0.567749
C       -2.139984    1.454336   -0.420010
H       -2.610244    0.937602    1.621465
H       -3.611590    0.075896    0.333525
H       -1.522795    2.311038   -0.166003
H       -2.448592    1.366818   -1.459314

14
Pd-N-c_051, G=-756.428842 a.u., freq(imag)=i76.96
C        2.390723   -0.964593    0.020494
H        3.297718   -1.583239    0.037407
C        2.543859    0.520376    0.069542
H        3.557527    0.919520    0.114727
O        1.291229   -1.509952   -0.030740
S        1.258372    1.523676    0.068490
Pd      -0.544792   -0.341966   -0.055356
H       -1.399578   -1.606387   -0.196691
C       -2.712805    0.044524    0.540356
C       -2.288002    0.973127   -0.394900
H       -2.638707    0.242946    1.607064
H       -3.335737   -0.795836    0.250263
H       -1.944659    1.956243   -0.083028
H       -2.542570    0.857408   -1.446231

14
Pd-N-c_052, G=-818.671954 a.u., freq(imag)=i610.32
C        2.613144    0.221174   -0.000202
H        3.605332    0.643127   -0.000356
C        2.245966   -1.077543   -0.000120
H        3.071471   -1.801863   -0.000276
O        1.049773   -1.597894    0.000162
Cl       1.312522    1.459699    0.000064
Pd      -0.519942   -0.241922    0.000056
H       -1.613230   -1.387315   -0.000384
C       -2.800031   -0.241277   -0.000154
C       -2.230670    1.046779   -0.000081
H       -3.219824   -0.645926    0.917003
H       -3.219453   -0.645966   -0.917456
H       -2.194371    1.619899    0.923144
H       -2.194107    1.619931   -0.923274

14
Pd-N-c_053, G=-458.294537 a.u., freq(imag)=i663.04
C        2.462706    0.746112   -0.000010
H        3.288799    1.437744    0.000001
C        2.412407   -0.595349    0.000006
H        3.370572   -1.127830    0.000026
O        1.331581   -1.345247   -0.000006
F        1.208674    1.427416   -0.000018
Pd      -0.364953   -0.156926    0.000008
H       -1.422167   -1.342911    0.000033
C       -2.633580   -0.356965   -0.000038
C       -2.164800    0.976996    0.000021
H       -3.038321   -0.781526    0.915797
H       -3.038187   -0.781483   -0.915951
H       -2.182022    1.552492    0.922816
H       -2.181944    1.552560   -0.922732

18
Pd-N-c_054, G=-473.552408 a.u., freq(imag)=i632.01
C       -2.126618   -1.230703   -0.021548
H       -2.963473   -1.938269   -0.027504
C       -2.388768    0.064568   -0.283217
H       -3.342162    0.502675   -0.551613
O       -0.942255   -1.746276    0.234347
O       -1.274494    0.953832   -0.355214
C       -1.471701    2.161481    0.389821
H       -2.358721    2.681279    0.007283
H       -1.607069    1.947212    1.456163
H       -0.591157    2.788280    0.233829
Pd       0.504503   -0.285020    0.013582
H        1.715044   -1.283916    0.264522
C        2.764275   -0.087478    0.016852
C        2.086748    1.132452   -0.201756
H        3.228124   -0.601855   -0.821042
H        3.230386   -0.276953    0.980637
H        2.018704    1.535473   -1.209394
H        2.013562    1.854647    0.608367

22
Pd-N-c_055, G=-779.625489 a.u., freq(imag)=i316.10
C       -1.370966    2.135211    0.000095
H       -1.834488    3.132294    0.000119
C       -2.185676    1.030975    0.000240
H       -3.267587    1.128773    0.000388
O       -0.073766    2.164315   -0.000165
C       -1.924564   -1.536621   -1.436973
H       -1.654909   -1.025950   -2.365454
H       -1.455114   -2.526498   -1.429234
H       -3.013028   -1.662807   -1.406839
C       -1.923898   -1.536728    1.437169
H       -1.654011   -1.026018    2.365563
H       -3.012350   -1.663102    1.407412
H       -1.454281   -2.526526    1.429263
P       -1.338839   -0.525600    0.000001
Pd       0.899042    0.308094   -0.000052
H        2.318504    1.074128    0.000324
C        2.915732   -0.688585    0.000301
C        1.863751   -1.620264   -0.000426
H        3.455629   -0.476450    0.917591
H        3.456346   -0.475846   -0.916429
H        1.592573   -2.129769    0.920257
H        1.593232   -2.129016   -0.921725

18
Pd-N-c_056, G=-796.562214 a.u., freq(imag)=i498.78
C       -2.435976   -0.359191   -0.334697
H       -3.475676   -0.205770   -0.598082
C       -1.936797   -1.563471    0.068533
H       -2.646535   -2.395652    0.176970
O       -0.704188   -1.868518    0.340299
S       -1.312701    0.982609   -0.580643
C       -1.568062    2.048616    0.906822
H       -1.435091    1.464429    1.818649
H       -0.841023    2.865280    0.867587
H       -2.578994    2.462496    0.869787
Pd       0.664689   -0.331336    0.024462
H        1.873758   -1.281763    0.443270
C        2.890069    0.090323    0.075196
C        2.124844    1.205309   -0.312482
H        3.420278   -0.491336   -0.673255
H        3.302325    0.037558    1.078650
H        2.059164    1.478783   -1.362152
H        1.938358    2.004299    0.401006

18
Pd-N-c_057, G=-858.308925 a.u., freq(imag)=i90.23
C       -2.597480   -0.369891   -0.186054
H       -3.612513   -0.718023   -0.316799
C       -2.230223    0.906373   -0.242543
H       -2.969662    1.682910   -0.417502
O       -0.932361    1.331840   -0.117657
C       -0.786038    2.748048    0.183295
H       -1.185582    2.956674    1.178640
H        0.279885    2.962617    0.151488
H       -1.306167    3.334717   -0.578348
Cl      -1.445966   -1.672425    0.106238
Pd       0.644355   -0.338874    0.063065
H        1.481558   -1.596912    0.268108
C        2.912636   -0.302471   -0.403057
C        2.447597    0.906989    0.090943
H        2.953305   -0.497156   -1.471475
H        3.467081   -0.985899    0.233813
H        2.193609    1.709389   -0.598475
H        2.619498    1.182133    1.129242

18
Pd-N-c_058, G=-497.934952 a.u., freq(imag)=i153.02
C       -2.383196   -1.123119    0.132716
H       -3.199439   -1.823834    0.226675
C       -2.414354    0.194101    0.282561
H       -3.334626    0.718716    0.517421
O       -1.268263    0.954808    0.190097
C       -1.486422    2.341130   -0.187459
H       -2.200087    2.793953    0.506094
H       -0.522291    2.839449   -0.101945
H       -1.855263    2.394299   -1.214903
F       -1.181378   -1.742934   -0.164355
Pd       0.602209   -0.333130   -0.090304
H        1.658005   -1.389663   -0.405932
C        2.792451   -0.008859    0.438129
C        2.170948    1.141672   -0.050425
H        3.487060   -0.567498   -0.183200
H        2.827329   -0.219794    1.503832
H        2.347943    1.468085   -1.073010
H        1.791718    1.888684    0.644223

26
Pd-N-c_059, G=-819.269621 a.u., freq(imag)=i76.06
C       -0.896039    2.303519   -0.115276
H       -1.051137    3.378398   -0.165009
C       -1.887807    1.409360   -0.096305
H       -2.909988    1.777215   -0.143273
O        0.434204    1.937512   -0.098789
C       -2.400867   -1.108727   -1.457616
H       -1.953123   -0.736621   -2.383130
H       -2.296800   -2.198328   -1.431790
H       -3.466835   -0.858256   -1.448928
C        1.387495    3.015504    0.135102
H        1.157825    3.845813   -0.537191
H        1.332367    3.330863    1.179859
H        2.368960    2.607167   -0.092091
C       -2.497947   -0.978722    1.446869
H       -2.400495   -2.066533    1.523342
H       -2.108623   -0.528532    2.364059
H       -3.559321   -0.728755    1.346704
P       -1.537485   -0.368895   -0.004804
Pd       0.933422   -0.218093    0.027106
H        2.471722    0.100377    0.063779
C        2.051902   -2.069463   -0.569948
C        1.280055   -2.327742    0.554244
H        3.118038   -1.891814   -0.486033
H        1.678794   -2.286266   -1.567944
H        1.725176   -2.309452    1.546138
H        0.323912   -2.832066    0.464580

18
Pd-N-c_060, G=-796.551497 a.u., freq(imag)=i673.81
C       -2.487112   -0.565353   -0.100481
H       -3.508629   -0.935338   -0.157724
C       -2.300214    0.748821   -0.247207
H       -3.077330    1.485035   -0.428435
O       -0.997459    1.287449   -0.266857
C       -0.895201    2.569703    0.365981
H       -1.083753    2.488883    1.442209
H        0.115314    2.936324    0.184187
H       -1.620090    3.258054   -0.085165
S       -1.235624   -1.773830    0.155373
Pd       0.573818   -0.235039   -0.010813
H        1.691665   -1.380545    0.136743
C        2.858519   -0.403181    0.002460
C        2.397319    0.929371   -0.129099
H        3.262459   -0.911326   -0.870541
H        3.289660   -0.721756    0.949274
H        2.410777    1.405680   -1.106253
H        2.434066    1.592308    0.732051

22
Pd-N-c_061, G=-836.212541 a.u., freq(imag)=i501.27
C       -2.375060    0.669437   -0.235880
H       -3.451301    0.754010   -0.341931
C       -1.638458    1.755529    0.006402
H       -2.078036    2.743998    0.108486
O       -0.274853    1.709719    0.163405
C        0.398048    2.995533    0.204510
H       -0.083378    3.633782    0.949943
H        1.425857    2.795173    0.499925
H        0.367738    3.460275   -0.784374
S       -1.664210   -0.937861   -0.525247
C       -2.296441   -1.896436    0.915463
H       -3.385986   -1.936441    0.850226
H       -1.889921   -2.905773    0.819776
H       -1.980406   -1.443473    1.855289
Pd       0.636804   -0.336146   -0.081817
H        1.186812   -1.800463   -0.242683
C        2.773897   -1.292827   -0.008849
C        2.745563    0.087588    0.225004
H        3.060450   -1.675115   -0.985422
H        2.878303   -1.984413    0.823549
H        3.015133    0.773273   -0.575667
H        2.822649    0.462971    1.243295

18
Pd-N-c_062, G=-1062.475081 a.u., freq(imag)=i53.21
C        2.243551   -1.378634   -0.000043
H        3.096664   -2.058529   -0.000081
C        2.516369    0.026354   -0.000052
H        3.553717    0.353982   -0.000095
S        0.750101   -2.114513    0.000022
P        1.207601    1.095205    0.000011
C        1.808050    2.825034    0.000025
H        2.899993    2.869931   -0.000342
H        1.418784    3.342400   -0.884781
H        1.419398    3.342166    0.885242
Pd      -0.788149   -0.246552    0.000012
H       -1.913958   -1.356205   -0.000011
C       -3.092335    0.245326   -0.000024
C       -2.314577    1.393097   -0.000045
H       -3.512822   -0.141261    0.923791
H       -3.512825   -0.141300   -0.923823
H       -2.138037    1.933652    0.926553
H       -2.138015    1.933604   -0.926668

22
Pd-N-c_063, G=-1164.368042 a.u., freq(imag)=i65.15
C       -2.191233    1.590454   -0.057874
H       -2.938740    2.375379   -0.086855
C       -2.422196    0.282777   -0.067485
H       -3.466896   -0.026866   -0.107289
P       -1.119726   -1.001010   -0.017011
C       -1.481812   -2.042065   -1.496884
H       -0.805814   -2.903244   -1.506313
H       -2.513738   -2.407415   -1.481326
H       -1.318695   -1.461708   -2.409183
C       -1.610986   -2.058594    1.412380
H       -0.942430   -2.923675    1.469787
H       -1.523626   -1.490531    2.342631
H       -2.639221   -2.418430    1.303817
Cl      -0.562129    2.302011    0.008554
Pd       0.969610    0.345868    0.057361
H        2.156511    1.362929    0.136444
C        2.841037   -0.726253   -0.631649
C        2.357314   -1.327163    0.518965
H        3.674470   -0.033304   -0.593103
H        2.571130   -1.099650   -1.616506
H        2.779322   -1.082715    1.490818
H        1.765013   -2.234651    0.463493

22
Pd-N-c_064, G=-1102.620766 a.u., freq(imag)=i567.96
C       -1.944184    1.786691   -0.000516
H       -2.655286    2.614478   -0.000779
C       -2.415717    0.517930   -0.000654
H       -3.485554    0.314560   -0.001006
P       -1.222669   -0.822842   -0.000013
C       -1.651941   -1.902478   -1.440325
H       -1.014335   -2.792778   -1.448254
H       -2.700711   -2.217670   -1.398068
H       -1.485720   -1.344931   -2.366189
C       -1.652432   -1.901459    1.440925
H       -1.014809   -2.791739    1.449732
H       -1.486540   -1.343225    2.366435
H       -2.701181   -2.216696    1.398531
S       -0.276190    2.312179    0.000074
Pd       0.889065    0.223575    0.000117
H        2.280898    1.069009    0.000112
C        3.053137   -0.511050   -0.000303
C        2.130900   -1.574498   -0.000107
H        3.571782   -0.245957    0.916168
H        3.571278   -0.245870   -0.917035
H        1.932061   -2.113348    0.922146
H        1.931636   -2.113350   -0.922266

26
Pd-N-c_065, G=-1142.269181 a.u., freq(imag)=i27.54
C        1.781014    1.797978   -0.148443
H        2.691294    2.394661   -0.163459
C        0.569507    2.337485    0.011569
H        0.490548    3.418377    0.130667
P       -0.954259    1.324746    0.045892
C       -1.977684    1.993653   -1.337579
H       -2.959264    1.508632   -1.327836
H       -2.120201    3.074820   -1.239869
H       -1.493933    1.779362   -2.294513
C       -1.828474    1.911962    1.561942
H       -2.813087    1.436839    1.622331
H       -1.256006    1.638991    2.452799
H       -1.967785    2.997891    1.542304
S        2.055210    0.062425   -0.517887
C        3.260898   -0.406470    0.788773
H        3.515869   -1.452287    0.607571
H        4.152230    0.214475    0.671695
H        2.828332   -0.286480    1.782009
Pd      -0.043389   -0.972585   -0.071967
H        0.751089   -2.331399   -0.139346
C       -1.767375   -2.423030   -0.541736
C       -1.844035   -2.087486    0.787941
H       -1.279018   -3.336397   -0.864728
H       -2.350614   -1.894111   -1.291226
H       -1.402912   -2.723923    1.550376
H       -2.523256   -1.315056    1.134704

14
Pd-N-c_066, G=-1141.661434 a.u., freq(imag)=i73.44
C        2.217854    1.208900    0.082969
H        2.976703    1.990567    0.130740
C        2.688724   -0.041258    0.064337
H        3.720204   -0.363964    0.088112
S        0.572445    1.786497    0.033509
Cl       1.570632   -1.433575   -0.021797
Pd      -0.617395   -0.348221   -0.050803
H       -1.269002   -1.780570   -0.182524
C       -2.791251   -0.261485    0.447292
C       -2.433301    0.856061   -0.296896
H       -2.808960   -0.226169    1.533094
H       -3.322661   -1.087056   -0.011699
H       -2.216387    1.800099    0.191707
H       -2.631758    0.898782   -1.364303

18
Pd-N-c_067, G=-1119.556048 a.u., freq(imag)=i542.28
C       -2.482370    0.537503   -0.267600
C       -1.870877    1.704863    0.013586
S       -1.548151   -0.954770   -0.532105
S       -0.169879    2.006225    0.253364
C       -2.017867   -1.958711    0.938477
H       -3.091487   -2.159531    0.897316
H       -1.466829   -2.900532    0.882190
H       -1.765641   -1.426050    1.856137
H       -3.552004    0.456662   -0.438111
H       -2.500729    2.591107    0.102373
Pd       0.685908   -0.215445   -0.096305
H        1.298639   -1.701447   -0.291667
C        2.854546   -0.909958   -0.020851
C        2.703641    0.466084    0.232334
H        3.198818   -1.247124   -0.994097
H        3.045221   -1.593077    0.801649
H        2.904878    1.188924   -0.552910
H        2.743406    0.839559    1.251351

18
Pd-N-c_068, G=-1181.300281 a.u., freq(imag)=i78.85
C       -2.443049    0.421340   -0.396847
H       -3.362005    0.966680   -0.600906
C       -2.530306   -0.879986   -0.140890
H       -3.457402   -1.441679   -0.128073
S       -0.942834    1.366052   -0.554138
C       -1.173748    2.617285    0.777958
H       -0.309341    3.283324    0.730622
H       -2.078335    3.191223    0.565861
H       -1.234883    2.139546    1.756016
Cl      -1.150401   -1.918117    0.225471
Pd       0.787927   -0.371232    0.080341
H        1.710219   -1.538773    0.488266
C        2.967737   -0.051854   -0.512931
C        2.473295    1.056185    0.159397
H        2.931180   -0.114979   -1.597762
H        3.614582   -0.764772   -0.011579
H        2.122696    1.920689   -0.397657
H        2.697222    1.208736    1.212604

20
Pd-N-c_069, G=-996.656155 a.u., freq(imag)=i170.79
C        1.706956   -0.732081    0.055018
C        1.741757    0.655340    0.001835
C        2.964633    1.313293   -0.102991
C        4.135694    0.554281   -0.153040
C        4.083693   -0.840616   -0.098624
C        2.856841   -1.499850    0.006731
H        2.996524    2.396764   -0.143846
H        5.091078    1.061727   -0.235237
H        4.997930   -1.423297   -0.138382
H        2.782391   -2.581173    0.051401
F        0.490344   -1.384798    0.161501
Cl       0.244281    1.602195    0.078065
Pd      -1.522752   -0.312025    0.059364
H       -2.393524   -1.564695    0.172443
C       -3.717801   -0.278434   -0.553508
C       -3.329701    0.874192    0.131356
H       -4.323735   -1.034422   -0.061275
H       -3.676104   -0.328800   -1.638553
H       -3.586577    1.003015    1.180602
H       -3.059701    1.773151   -0.419152

22
Pd-N-c_070, G=-973.349330 a.u., freq(imag)=i609.62
C       -4.014860   -0.965069   -0.000306
C       -4.530036    0.354246   -0.000334
C       -3.814466    1.531295   -0.000143
C       -2.709552   -1.410376   -0.000129
C       -2.409971    1.686292    0.000121
C       -1.463738   -0.703453    0.000082
C       -1.430349    0.726070    0.000214
H       -4.763610   -1.753279   -0.000458
H       -5.613138    0.441207   -0.000520
H       -4.382515    2.457027   -0.000189
H       -2.586689   -2.490364   -0.000166
H       -2.032689    2.705859    0.000275
F       -0.168900    1.275461    0.000491
S       -0.046993   -1.667373    0.000238
Pd       1.740845   -0.071037    0.000075
H        2.949025   -1.084241   -0.000582
C        4.082670    0.033640   -0.000507
C        3.440052    1.281703   -0.000349
H        4.511638   -0.352714   -0.922589
H        4.512160   -0.352748    0.921323
H        3.350010    1.844834   -0.927077
H        3.350442    1.844844    0.926417

20
Pd-N-c_071, G=-934.899029 a.u., freq(imag)=i79.94
C        1.679570   -0.705453   -0.045715
C        1.566946    0.683841   -0.012224
C        2.790033    1.376050    0.110329
C        4.006369    0.700820    0.184905
C        4.054404   -0.696066    0.141844
C        2.864368   -1.415914    0.022022
H        2.763599    2.461083    0.142399
H        4.926003    1.271695    0.279313
H        5.001676   -1.222543    0.203443
H        2.843973   -2.500346   -0.013957
F        0.508256   -1.463788   -0.162990
S        0.033072    1.559536   -0.149968
Pd      -1.447306   -0.361404   -0.089266
H       -2.286980   -1.692945   -0.225376
C       -3.499992   -0.153848    0.680618
C       -3.123035    0.978301   -0.051165
H       -3.386510   -0.179751    1.760956
H       -4.188816   -0.877410    0.260272
H       -2.765707    1.869023    0.455531
H       -3.466615    1.110912   -1.073644

24
Pd-N-c_072, G=-974.548835 a.u., freq(imag)=i91.48
C        1.672361   -0.797355    0.278467
C        1.642787    0.497486   -0.235943
C        2.841689    1.025496   -0.735529
C        4.013265    0.268796   -0.692108
C        3.999584   -1.023129   -0.160458
C        2.813577   -1.574953    0.332451
H        2.846322    2.024584   -1.160317
H        4.935571    0.687146   -1.081446
H        4.910565   -1.612244   -0.132840
H        2.769935   -2.577358    0.744527
F        0.496509   -1.355396    0.764893
S        0.131394    1.465628   -0.294951
C        0.185972    2.361254    1.316945
H        1.061189    3.013555    1.322251
H       -0.721186    2.968276    1.368739
H        0.221985    1.664051    2.155167
Pd      -1.491734   -0.448986    0.099276
H       -2.324413   -1.688806    0.483641
C       -3.459959   -0.613141   -0.971511
C       -3.308748    0.640762   -0.379912
H       -4.115636   -1.358304   -0.532497
H       -3.161340   -0.786443   -2.002575
H       -3.809651    0.868187    0.558368
H       -2.967628    1.487942   -0.968925

26
Pd-N-c_073, G=-1030.124684 a.u., freq(imag)=i95.38
C        4.364071    0.243577    0.593120
C        3.865140   -1.022566    0.701451
C        2.587164   -1.489660    0.267577
C        3.705004    1.369402    0.011686
C        1.493151   -0.781031   -0.131307
C        2.396380    1.539538   -0.338454
C        1.240992    0.659580   -0.191748
H        5.386488    0.406876    0.922508
H        4.518417   -1.788883    1.109020
H        2.470326   -2.570131    0.276563
H        4.342688    2.233047   -0.163221
H        2.162047    2.506142   -0.769739
N        0.010593    1.119208   -0.205607
C       -0.189241    2.565423   -0.338124
H        0.145299    2.927913   -1.319074
H       -1.249259    2.793939   -0.258635
H        0.343396    3.124397    0.441084
Cl       0.120976   -1.812081   -0.641129
Pd      -1.708025   -0.288404   -0.077659
H       -2.734183   -1.434702   -0.155068
C       -3.566168    0.045982    1.187442
C       -3.343425    1.113329    0.328826
H       -3.169158    0.048869    2.199451
H       -4.334068   -0.691517    0.979297
H       -2.847645    2.005728    0.696831
H       -3.914331    1.214400   -0.591084

26
Pd-N-c_074, G=-669.763464 a.u., freq(imag)=i109.29
C        4.439072    0.000730    0.176172
C        3.917571   -1.260833    0.106143
C        2.544543   -1.620151   -0.012369
C        3.718946    1.232029    0.145321
C        1.444550   -0.825802   -0.061834
C        2.377278    1.491655    0.055238
C        1.226040    0.610868   -0.031425
H        5.518560    0.087002    0.261393
H        4.611766   -2.095371    0.138481
H        2.325199   -2.683168   -0.073050
H        4.344263    2.119707    0.207824
H        2.127411    2.545132    0.061057
N       -0.014472    1.057720   -0.096401
C       -0.240931    2.503405   -0.140205
H        0.300767    2.976447   -0.968935
H       -1.300743    2.696922   -0.295942
H        0.058410    2.991328    0.797041
F        0.271588   -1.551316   -0.184166
Pd      -1.667217   -0.398199   -0.108752
H       -2.599751   -1.606324   -0.315380
C       -3.701867   -0.230470    0.804748
C       -3.427958    0.829821   -0.064316
H       -3.485913   -0.151386    1.867357
H       -4.386297   -1.022655    0.519669
H       -3.088638    1.781975    0.332895
H       -3.859492    0.847839   -1.062364

34
Pd-N-c_075, G=-704.444046 a.u., freq(imag)=i81.89
C        3.524458   -0.827227   -1.126327
C        2.286544   -1.321145   -0.599072
C        1.275482   -0.663849    0.041000
C        4.141451    0.359438   -0.857617
C        1.188492    0.792639    0.255727
C        3.653844    1.391386    0.003732
C        2.396844    1.569081    0.500734
H        4.064011   -1.533250   -1.752197
H        2.148770   -2.382971   -0.764612
H        5.126689    0.518783   -1.287203
H        4.378564    2.157496    0.270747
C       -0.150393    2.749546    0.594697
H        0.442547    3.359151   -0.098280
H       -1.196214    3.036341    0.499337
H        0.161240    2.991294    1.619904
H        2.250992    2.449791    1.118633
C       -0.017821   -2.800667    0.066450
H       -0.054082   -2.825664   -1.023317
H        0.817031   -3.410967    0.432492
H       -0.946721   -3.209312    0.461528
C        0.107043   -1.400644    2.043335
H        0.160679   -0.380862    2.422629
H       -0.815285   -1.865442    2.394669
H        0.969858   -1.974531    2.402233
N       -0.008886    1.321410    0.315005
N        0.098687   -1.392153    0.538376
Pd      -1.582347   -0.163236   -0.073099
H       -2.497545   -1.402299   -0.238691
C       -3.369246    0.356448   -1.404996
C       -3.243149    1.285480   -0.394245
H       -4.102970   -0.439755   -1.350210
H       -2.906904    0.516250   -2.375770
H       -3.863964    1.229459    0.496568
H       -2.738639    2.227642   -0.580073

24
Pd-N-c_076, G=-606.477227 a.u., freq(imag)=i76.82
C        3.928254   -0.785579    0.028937
C        2.799478   -1.538926   -0.000085
C        1.513016   -0.885303   -0.012973
C        1.457539    0.635148    0.011234
C        2.721948    1.358589    0.042816
C        3.887912    0.670295    0.049751
H        4.900628   -1.269524    0.037189
H        2.813320   -2.623204   -0.016119
H        2.730074    2.440992    0.057886
H        4.831254    1.207015    0.071564
O        0.452488   -1.544089   -0.039866
N        0.258304    1.130645    0.004194
C       -0.003994    2.560411    0.035049
H       -0.587997    2.818780   -0.855448
H       -0.626819    2.773619    0.911263
H        0.886414    3.189545    0.072437
Pd      -1.355991   -0.447748   -0.048352
H       -2.186498   -1.733081   -0.146674
C       -3.538326   -0.114815    0.531015
C       -3.106817    0.854653   -0.354995
H       -3.486096    0.038353    1.606069
H       -4.147935   -0.947479    0.196576
H       -2.782039    1.825740    0.007286
H       -3.350800    0.786992   -1.412744

26
Pd-N-c_077, G=-645.393715 a.u., freq(imag)=i280.87
C        3.796064   -1.306441    0.000022
C        2.447592   -1.656594    0.000040
C        1.270183   -0.877423    0.000012
C        4.384256   -0.046501   -0.000033
C        1.198943    0.605565    0.000001
C        3.704325    1.176215   -0.000076
C        2.345053    1.455244   -0.000061
H        4.483428   -2.151145    0.000052
H        2.224243   -2.720589    0.000079
H        5.470307   -0.004863   -0.000046
H        4.340518    2.060547   -0.000130
O        0.156218   -1.525177    0.000011
N       -0.045515    1.087671    0.000045
H        2.118986    2.515393   -0.000109
C       -0.254083    2.525485    0.000098
H        0.183608    3.006936    0.888445
H        0.183391    3.006972   -0.888338
H       -1.322979    2.738042    0.000233
Pd      -1.563848   -0.381826    0.000010
H       -2.501618   -1.661258   -0.000020
C       -3.817932   -0.408977   -0.000092
C       -3.282540    0.886680   -0.000037
H       -4.208784   -0.839390    0.916818
H       -4.208685   -0.839352   -0.917062
H       -3.253918    1.460429    0.922917
H       -3.253817    1.460473   -0.922959

30
Pd-N-c_078, G=-685.027019 a.u., freq(imag)=i105.07
C        3.775491   -0.976104   -0.648025
C        2.461133   -1.412303   -0.313897
C        1.360799   -0.697555    0.074996
C        4.324042    0.265395   -0.482127
C        1.188255    0.760072    0.159938
C        3.671760    1.406606    0.061976
C        2.348516    1.610335    0.346001
H        4.424371   -1.755382   -1.038477
H        2.319235   -2.483046   -0.409740
H        5.370893    0.387898   -0.744777
H        4.319922    2.256426    0.264387
O        0.193551   -1.365254    0.407691
N       -0.038242    1.239768    0.154903
H        2.117489    2.587212    0.754876
C       -0.230576    2.684374    0.279662
H       -1.281645    2.925576    0.134618
H        0.051935    3.044382    1.278167
H        0.351573    3.237861   -0.467393
C        0.212635   -2.790937    0.679159
H        1.041104   -3.018739    1.353662
H       -0.737813   -3.005293    1.162164
H        0.297756   -3.353051   -0.254444
Pd      -1.636838   -0.242972    0.037854
H       -2.572792   -1.476037    0.081118
C       -3.627106    0.017743   -0.992487
C       -3.353842    1.071102   -0.126028
H       -4.343922   -0.752007   -0.728368
H       -3.354865    0.073046   -2.043386
H       -3.826173    1.119827    0.852197
H       -2.949890    1.999324   -0.516768

34
Pd-N-c_079, G=-991.095048 a.u., freq(imag)=i594.63
C       -3.846475    0.571306   -0.970967
C       -2.584857    1.132185   -0.585446
C       -1.470536    0.541961   -0.054911
C       -4.350358   -0.648256   -0.624260
C       -1.267649   -0.892686    0.196499
C       -3.712997   -1.630518    0.199988
C       -2.406331   -1.729177    0.572960
H       -4.493562    1.233807   -1.540174
H       -2.515718    2.200397   -0.776562
H       -5.364644   -0.877780   -0.940287
H       -4.365481   -2.421947    0.562853
C        0.160905   -2.803986    0.438433
H       -0.567718   -3.418830   -0.102342
H        1.157835   -3.084798    0.105443
H        0.086011   -3.034940    1.510078
H       -2.161825   -2.569198    1.215575
C       -0.075734    3.108014   -0.661572
H       -0.111747    2.888082   -1.732071
H       -0.943084    3.712859   -0.378006
H        0.829034    3.690788   -0.462394
C       -0.153381    2.077452    2.058938
H       -0.178350    1.198440    2.708673
H        0.706645    2.691483    2.343671
H       -1.072436    2.656344    2.195945
N       -0.043259   -1.373484    0.188782
P        0.041137    1.547873    0.302106
Pd       1.650838   -0.066423   -0.100394
H        2.877862    0.953181   -0.317167
C        3.926407   -0.283134   -0.608282
C        3.251097   -1.509293   -0.501727
H        4.569369    0.051479    0.201892
H        4.164558    0.119922   -1.589367
H        3.358996   -2.101422    0.403570
H        2.950934   -2.039330   -1.402164

24
Pd-N-c_080, G=-929.458705 a.u., freq(imag)=i280.25
C        1.663840   -0.796837   -0.000020
C        1.474566    0.691973   -0.000005
C        2.676760    1.518829    0.000064
C        3.906364    0.948501    0.000066
C        4.071179   -0.486427    0.000002
C        2.993268   -1.323165   -0.000033
H        2.589756    2.596663    0.000133
H        4.792581    1.575342    0.000123
H        5.075739   -0.898524   -0.000007
H        3.119847   -2.400665   -0.000064
N        0.248095    1.141326   -0.000050
C       -0.068622    2.562806   -0.000073
H        0.793548    3.229297   -0.000299
H       -0.681748    2.774118   -0.882771
H       -0.681406    2.774236    0.882840
S        0.361261   -1.851868   -0.000022
Pd      -1.406424   -0.283294    0.000004
H       -2.475694   -1.441566    0.000063
C       -3.753207   -0.154157    0.000076
C       -3.127132    1.090055   -0.000018
H       -4.143853   -0.575699    0.922125
H       -4.143931   -0.575802   -0.921892
H       -3.044118    1.652675    0.926654
H       -3.044181    1.652564   -0.926763

26
Pd-N-c_081, G=-968.374053 a.u., freq(imag)=i548.68
C       -4.486322    0.237490    0.065886
C       -3.996129   -1.046431    0.199270
C       -2.666743   -1.497984    0.132009
C       -3.712050    1.388882   -0.165189
C       -1.446155   -0.834356   -0.009179
C       -2.342936    1.547783   -0.212774
C       -1.247808    0.628640   -0.029506
H       -5.563891    0.371954    0.114621
H       -4.733870   -1.832354    0.350634
H       -2.561022   -2.577957    0.207907
H       -4.278027    2.305204   -0.327030
H       -2.035320    2.564194   -0.427616
N       -0.001640    1.080216    0.075724
C        0.224900    2.520481    0.138228
H       -0.426843    3.006907    0.877458
H        1.256973    2.707739    0.428298
H        0.057233    3.008990   -0.834379
S       -0.050232   -1.867180   -0.130514
Pd       1.642218   -0.252903   -0.004320
H        2.778647   -1.384289   -0.059983
C        3.930961   -0.148459    0.003761
C        3.326591    1.117919    0.082566
H        4.361854   -0.484467   -0.935416
H        4.366244   -0.595201    0.893466
H        3.271720    1.745343   -0.803005
H        3.273599    1.627056    1.041501

30
Pd-N-c_082, G=-1008.025773 a.u., freq(imag)=i136.52
C       -4.335811    0.470105   -0.632665
C       -3.817298   -0.716089   -1.063509
C       -2.543923   -1.278399   -0.727831
C       -3.707488    1.408449    0.247994
C       -1.449308   -0.700844   -0.145906
C       -2.402511    1.502299    0.629708
C       -1.246364    0.705961    0.221253
H       -5.354671    0.705754   -0.928564
H       -4.454462   -1.348831   -1.675411
H       -2.429194   -2.324891   -1.001793
H       -4.368380    2.171096    0.654283
H       -2.172755    2.310448    1.316894
N       -0.026732    1.187130    0.270675
C        0.165145    2.593285    0.637487
H        0.032697    2.744328    1.717701
H        1.178618    2.895641    0.383283
H       -0.531380    3.251879    0.105952
S       -0.028672   -1.805672    0.072493
C       -0.093326   -2.118317    1.887648
H        0.783145   -2.724388    2.127375
H       -0.063457   -1.182091    2.446231
H       -1.003293   -2.679221    2.110158
Pd       1.645579   -0.140481   -0.157882
H        2.722022   -1.244271   -0.475539
C        3.888636    0.224292   -0.690046
C        3.192804    1.394025   -0.408037
H        4.055426   -0.088623   -1.716502
H        4.526770   -0.234388    0.059363
H        2.827656    2.019004   -1.219281
H        3.297194    1.862934    0.567252

24
Pd-N-c_083, G=-991.665472 a.u., freq(imag)=i73.75
C        1.735751   -0.723694   -0.008135
C        1.394220    0.654003   -0.039521
C        2.519458    1.515513    0.134696
C        3.813532    1.030097    0.286423
C        4.086058   -0.339967    0.280555
C        3.018201   -1.227271    0.127986
H        2.358389    2.586606    0.152508
H        4.626032    1.741264    0.415251
H        5.096812   -0.715965    0.400817
H        3.178752   -2.301106    0.125791
N        0.118060    1.084639   -0.265270
C       -0.056017    2.517602   -0.420063
H        0.625346    2.928296   -1.181523
H       -1.072936    2.732621   -0.753248
H        0.120544    3.084659    0.511759
Cl       0.405579   -1.915951   -0.191122
Pd      -1.458459   -0.294155   -0.118270
H       -2.473422   -1.483422   -0.315571
C       -3.483270   -0.036135    0.788955
C       -2.970346    1.170502    0.308613
H       -3.355901   -0.322119    1.829197
H       -4.270934   -0.552866    0.252265
H       -2.481977    1.865756    0.983871
H       -3.328365    1.582233   -0.631756

32
Pd-N-c_084, G=-665.974840 a.u., freq(imag)=i584.72
C        2.658182   -1.388403   -0.000073
C        1.486256   -0.638991    0.000041
C        1.502908    0.784957    0.000077
C        2.792881    1.392319   -0.000183
C        3.954781    0.629619   -0.000323
C        3.909638   -0.767506   -0.000248
H        2.604486   -2.474805   -0.000052
H        2.869969    2.473353   -0.000275
H        4.916485    1.138581   -0.000509
H        4.819102   -1.360116   -0.000360
C        0.385425    2.918699    0.000243
H       -0.627498    3.323230    0.000838
H        0.906447    3.320232    0.887179
H        0.905404    3.320158   -0.887346
C       -0.006376   -2.137548   -1.217334
H       -1.003977   -2.584673   -1.218374
H        0.108985   -1.505336   -2.099429
H        0.741571   -2.940945   -1.254296
N        0.329443    1.470781    0.000391
N        0.162986   -1.302219    0.000169
C       -0.006315   -2.137150    1.217959
H       -1.003913   -2.584284    1.219201
H        0.741653   -2.940518    1.255139
H        0.109084   -1.504643    2.099837
Pd      -1.349700    0.293034   -0.000026
H       -2.373713    1.525074   -0.000128
C       -3.623216    0.446223   -0.000337
C       -3.161039   -0.885497   -0.000287
H       -4.021673    0.877766   -0.914938
H       -4.021859    0.877774    0.914179
H       -3.194949   -1.460328   -0.922601
H       -3.195148   -1.460341    0.922014

26
Pd-N-c_085, G=-645.393715 a.u., freq(imag)=i280.87
C        3.796064   -1.306441    0.000021
C        2.447592   -1.656594    0.000039
C        1.270183   -0.877423    0.000012
C        4.384256   -0.046501   -0.000033
C        1.198943    0.605565    0.000001
C        3.704325    1.176215   -0.000075
C        2.345053    1.455244   -0.000060
H        4.483428   -2.151145    0.000051
H        2.224244   -2.720589    0.000077
H        5.470307   -0.004863   -0.000047
H        4.340518    2.060547   -0.000127
O        0.156219   -1.525177    0.000012
N       -0.045515    1.087671    0.000044
C       -0.254083    2.525485    0.000096
H        0.183393    3.006972   -0.888339
H       -1.322979    2.738042    0.000229
H        0.183606    3.006936    0.888444
H        2.118986    2.515393   -0.000107
Pd      -1.563848   -0.381826    0.000010
H       -2.501618   -1.661258   -0.000020
C       -3.817932   -0.408977   -0.000091
C       -3.282540    0.886680   -0.000036
H       -4.208783   -0.839390    0.916820
H       -4.208686   -0.839352   -0.917060
H       -3.253918    1.460430    0.922917
H       -3.253818    1.460473   -0.922960

28
Pd-N-c_086, G=-646.553583 a.u., freq(imag)=i70.99
C        2.877369   -1.144918    0.129863
C        1.601550   -0.620084    0.015598
C        1.334413    0.778833   -0.031924
C        2.469789    1.616472    0.108167
C        3.756931    1.093094    0.240690
C        3.977110   -0.280917    0.247703
H        3.035227   -2.217702    0.147486
H        2.336613    2.691899    0.102429
H        4.595862    1.777834    0.340032
H        4.976857   -0.690298    0.353668
C       -0.137205    2.642008   -0.378313
H       -1.166597    2.856379   -0.673757
H        0.066088    3.193852    0.557896
H        0.517904    3.073340   -1.152824
C        0.619050   -2.832220   -0.281003
H       -0.381670   -3.240699   -0.407542
H        1.218079   -3.013262   -1.180293
H        1.103199   -3.293173    0.587018
N        0.054605    1.212829   -0.257254
O        0.454362   -1.428813   -0.066582
Pd      -1.396198   -0.263404   -0.071586
H       -2.318033   -1.556156   -0.164682
C       -3.516132   -0.142940    0.606800
C       -3.004548    1.101431    0.221419
H       -3.518851   -0.445135    1.649892
H       -4.212437   -0.671154   -0.035044
H       -2.640077    1.798769    0.969464
H       -3.274157    1.528224   -0.741332

32
Pd-N-c_087, G=-952.619266 a.u., freq(imag)=i432.64
C        2.861103    1.206668    0.000218
C        1.633384    0.534332    0.000079
C        1.556657   -0.898454    0.000010
C        2.813440   -1.582430    0.000054
C        4.015329   -0.890077    0.000200
C        4.066325    0.511561    0.000291
H        2.872996    2.296032    0.000265
H        2.835690   -2.665258   -0.000013
H        4.943096   -1.459064    0.000243
H        5.015527    1.038258    0.000408
C        0.379303   -2.991344   -0.000272
H       -0.639584   -3.374432   -0.000327
H        0.892365   -3.399831   -0.887784
H        0.892348   -3.400051    0.887149
C        0.029261    2.535734    1.443905
H       -0.897088    3.119947    1.450811
H        0.082777    1.951441    2.366609
H        0.882167    3.222464    1.410300
N        0.353790   -1.535823   -0.000094
C        0.029442    2.535296   -1.444496
H       -0.896914    3.119495   -1.451719
H        0.882340    3.222041   -1.410978
H        0.083097    1.950714   -2.367008
P        0.044500    1.380808   -0.000117
Pd      -1.426763   -0.448291   -0.000020
H       -2.336157   -1.793312    0.000077
C       -3.693210   -0.617732    0.000386
C       -3.260838    0.719816    0.000263
H       -4.061163   -1.068959    0.916665
H       -4.061571   -1.068987   -0.915716
H       -3.291835    1.294684    0.921770
H       -3.292206    1.294623   -0.921270

26
Pd-N-c_088, G=-968.374053 a.u., freq(imag)=i548.68
C        3.712053    1.388876   -0.165169
C        4.486319    0.237485    0.065940
C        3.996121   -1.046434    0.199320
C        2.342941    1.547778   -0.212787
C        2.666736   -1.497987    0.132025
C        1.247809    0.628640   -0.029521
C        1.446153   -0.834357   -0.009192
H        4.278036    2.305195   -0.327010
H        5.563886    0.371949    0.114702
H        4.733857   -1.832356    0.350709
H        2.035330    2.564186   -0.427652
H        2.561013   -2.577960    0.207920
S        0.050229   -1.867177   -0.130571
N        0.001642    1.080218    0.075695
C       -0.224895    2.520486    0.138168
H       -0.057230    3.008970   -0.834451
H       -1.256966    2.707751    0.428239
H        0.426852    3.006928    0.877384
Pd      -1.642217   -0.252900   -0.004326
H       -2.778647   -1.384286   -0.059951
C       -3.930963   -0.148464    0.003836
C       -3.326593    1.117914    0.082631
H       -4.366205   -0.595221    0.893554
H       -4.361889   -0.484465   -0.935328
H       -3.273567    1.627043    1.041568
H       -3.271757    1.745346   -0.802936

28
Pd-N-c_089, G=-969.558551 a.u., freq(imag)=i407.12
C       -1.697398   -0.550920   -0.222819
C       -1.394076    0.818187    0.054157
C       -2.535279    1.677234    0.128245
C       -3.824255    1.201872   -0.071037
C       -4.081232   -0.144961   -0.357793
C       -2.996057   -1.014473   -0.437322
H       -2.394562    2.731297    0.334645
H       -4.652742    1.904665   -0.009936
H       -5.092481   -0.501864   -0.524774
H       -3.150544   -2.065825   -0.670633
N       -0.112331    1.234798    0.229199
C        0.077451    2.638669    0.541372
H       -0.472026    2.942232    1.448548
H        1.132943    2.843353    0.722862
H       -0.253228    3.306128   -0.274006
S       -0.343800   -1.716595   -0.311276
C       -0.395227   -2.486577    1.363661
H       -1.328070   -3.047572    1.456648
H        0.456540   -3.166657    1.443488
H       -0.337918   -1.715755    2.133196
Pd       1.435260   -0.144060   -0.123238
H        2.521089   -1.296062   -0.388995
C        3.705375    0.038357   -0.312781
C        3.074010    1.253387   -0.013386
H        4.024136   -0.176648   -1.328407
H        4.232591   -0.507094    0.464360
H        2.889465    1.979607   -0.799818
H        3.090119    1.634228    1.004018

28
Pd-N-c_090, G=-1031.336399 a.u., freq(imag)=i87.92
C        1.755010   -0.810293    0.000491
C        1.532588    0.568365    0.012350
C        2.671250    1.388730    0.042269
C        3.955751    0.850911    0.058738
C        4.137592   -0.532429    0.045921
C        3.028268   -1.374341    0.016488
H        2.553925    2.467281    0.053486
H        4.813129    1.515688    0.081951
H        5.134700   -0.960272    0.058623
H        3.145476   -2.452695    0.005737
N        0.186107    1.166687   -0.002620
C        0.034129    2.028767   -1.215486
H       -0.968116    2.459959   -1.226200
H        0.763228    2.846717   -1.222714
H        0.174028    1.418995   -2.110222
C       -0.010727    1.975431    1.239291
H       -1.012743    2.408743    1.233274
H        0.097364    1.328376    2.112037
H        0.716502    2.792490    1.307587
Cl       0.391987   -1.960351   -0.041516
Pd      -1.482716   -0.419241   -0.050586
H       -2.435616   -1.627313   -0.137608
C       -3.679952   -0.037126    0.510021
C       -3.178072    0.964141   -0.305254
H       -3.645894    0.046670    1.593286
H       -4.331776   -0.807752    0.111400
H       -2.833127    1.897324    0.129660
H       -3.407679    0.977085   -1.368199

28
Pd-N-c_091, G=-670.970612 a.u., freq(imag)=i102.67
C        1.634016   -0.919447    0.018152
C        1.515946    0.466173   -0.015055
C        2.712894    1.195267   -0.066810
C        3.945939    0.544533   -0.084527
C        4.011426   -0.850698   -0.050389
C        2.837300   -1.601894    0.002344
H        2.683662    2.279816   -0.093368
H        4.857958    1.130968   -0.125179
H        4.970991   -1.356905   -0.064247
H        2.842715   -2.686137    0.031034
N        0.199015    1.118952    0.005916
C        0.014742    1.936961   -1.229565
H       -0.978585    2.391501   -1.215266
H        0.759336    2.738899   -1.294435
H        0.106281    1.294241   -2.107415
C        0.073934    1.980441    1.220324
H       -0.918755    2.435177    1.236603
H        0.205099    1.367631    2.114359
H        0.823759    2.780026    1.222132
F        0.475004   -1.687560    0.074319
Pd      -1.409230   -0.513881    0.061400
H       -2.298998   -1.764520    0.182605
C       -3.569360   -0.284718   -0.558459
C       -3.157774    0.737532    0.294302
H       -4.204240   -1.087863   -0.198560
H       -3.508531   -0.174987   -1.638360
H       -3.435366    0.720158    1.345818
H       -2.863270    1.701010   -0.112335

30
Pd-N-c_092, G=-685.044053 a.u., freq(imag)=i66.60
C       -3.818588   -1.429040    0.003278
C       -2.488079   -1.751504    0.008630
C       -1.300155   -0.927560    0.007054
C       -4.433806   -0.148503   -0.007761
C       -1.309507    0.528160   -0.010406
C       -3.806286    1.071429   -0.018801
C       -2.412727    1.349079   -0.021628
H       -4.502354   -2.274435    0.008772
H       -2.234730   -2.808454    0.018578
H       -5.520527   -0.141789   -0.008642
H       -4.446038    1.949702   -0.028555
O       -0.203932   -1.570201    0.022935
N        0.023815    1.162697   -0.022740
C        0.211873    2.045236    1.164384
H        0.064502    1.463025    2.076310
H        1.230435    2.436629    1.153165
H       -0.482208    2.895264    1.162507
H       -2.192556    2.413555   -0.036326
C        0.228930    1.925881   -1.287492
H        1.242888    2.330731   -1.296388
H        0.105725    1.256103   -2.141162
H       -0.475794    2.762320   -1.380718
Pd       1.586902   -0.540375    0.044579
H        2.342399   -1.874140    0.143333
C        3.820905   -0.381365   -0.400872
C        3.377464    0.717438    0.309519
H        3.865769   -0.373260   -1.486606
H        4.359287   -1.183947    0.091761
H        3.142605    1.643985   -0.207532
H        3.547703    0.789187    1.381134

28
Pd-N-c_093, G=-646.584807 a.u., freq(imag)=i504.65
C        3.906948   -0.964754   -0.000040
C        2.706887   -1.661704   -0.000007
C        1.462260   -0.981241    0.000015
C        1.504437    0.433960   -0.000000
C        2.717598    1.127624   -0.000031
C        3.927758    0.437178   -0.000053
H        4.843582   -1.517844   -0.000058
H        2.683556   -2.747519    0.000003
H        2.723503    2.215486   -0.000041
H        4.868097    0.980091   -0.000079
O        0.333463   -1.659878    0.000053
N        0.207480    1.144440    0.000023
C        0.063378    1.983733    1.217144
H        0.836418    2.763122    1.255630
H       -0.919519    2.462918    1.216510
H        0.156992    1.348804    2.099944
C        0.063366    1.983788   -1.217056
H        0.836405    2.763180   -1.255517
H        0.156970    1.348900   -2.099886
H       -0.919530    2.462975   -1.216388
Pd      -1.322318   -0.448501    0.000015
H       -2.288768   -1.711622   -0.000015
C       -3.581063   -0.594975   -0.000078
C       -3.114282    0.733082   -0.000067
H       -3.967640   -1.033613    0.915608
H       -3.967502   -1.033645   -0.915807
H       -3.139905    1.308805    0.922099
H       -3.139801    1.308789   -0.922246

32
Pd-N-c_094, G=-686.236484 a.u., freq(imag)=i91.28
C        2.876440    1.294538   -0.033190
C        1.606634    0.715715   -0.007392
C        1.453398   -0.678881   -0.009813
C        2.601599   -1.476735   -0.036430
C        3.873962   -0.908787   -0.061192
C        4.007147    0.477736   -0.060119
H        2.998316    2.370080   -0.033307
H        2.505205   -2.557661   -0.038264
H        4.750639   -1.547517   -0.081905
H        4.990679    0.936094   -0.080318
C       -0.046993   -2.136689    1.233217
H       -1.052453   -2.561712    1.249209
H        0.678173   -2.958368    1.247138
H        0.098679   -1.519226    2.121661
C        0.568425    2.929451    0.093500
H       -0.447440    3.312282    0.140659
H        1.120705    3.209240    0.994109
H        1.070750    3.300152   -0.803505
N        0.111833   -1.290505    0.012937
C       -0.092107   -2.111607   -1.216997
H        0.632049   -2.932461   -1.274272
H       -1.096442   -2.540661   -1.205241
H        0.020047   -1.476918   -2.098227
O        0.445324    1.486669    0.023980
Pd      -1.406264    0.386183    0.033643
H       -2.271774    1.667169    0.084747
C       -3.615819    0.167975   -0.480421
C       -3.158894   -0.882033    0.304040
H       -3.619298    0.100969   -1.565216
H       -4.216632    0.962856   -0.051443
H       -2.889282   -1.827216   -0.157279
H       -3.371933   -0.905435    1.370240

36
Pd-N-c_095, G=-992.297233 a.u., freq(imag)=i58.31
C        1.657877   -0.702989    0.002493
C        1.569257    0.698406    0.016473
C        2.750263    1.459998    0.045686
C        3.999776    0.848948    0.060221
C        4.079908   -0.544681    0.044501
C        2.918847   -1.313970    0.015736
H        2.690878    2.544851    0.057252
H        4.902114    1.451786    0.083123
H        5.047036   -1.037790    0.054466
H        3.009668   -2.394699    0.003256
N        0.443091   -1.560093   -0.029267
P       -0.075540    1.500969   -0.007114
C        0.451028   -2.398191   -1.275105
H        1.342235   -3.034054   -1.312129
H       -0.440560   -3.024886   -1.284380
H        0.444168   -1.742825   -2.147820
C        0.423368   -2.451610    1.179123
H       -0.465654   -3.080376    1.138632
H        1.315364   -3.086489    1.211032
H        0.391799   -1.834642    2.078778
C       -0.040615    2.653959   -1.448006
H       -0.976188    3.221592   -1.484446
H        0.792001    3.361154   -1.377826
H        0.054335    2.083146   -2.375897
C       -0.099014    2.625902    1.456121
H        0.731113    3.339121    1.430006
H       -1.039538    3.186437    1.468013
H       -0.033639    2.037810    2.375766
Pd      -1.471634   -0.479069   -0.027735
H       -2.202295   -1.881752   -0.054193
C       -3.575597    0.011298    0.684344
C       -3.381755    0.602392   -0.544384
H       -3.417692    0.566405    1.605642
H       -4.093219   -0.936725    0.776242
H       -3.128770    1.654266   -0.625373
H       -3.716590    0.114170   -1.455946

30
Pd-N-c_096, G=-1008.019214 a.u., freq(imag)=i446.48
C        4.015267   -1.213570   -0.000011
C        2.701574   -1.617675   -0.000009
C        1.458930   -0.892414   -0.000001
C        4.548313    0.098421   -0.000004
C        1.369134    0.548334    0.000001
C        3.832247    1.270051    0.000003
C        2.424774    1.440343    0.000003
H        4.746084   -2.018404   -0.000018
H        2.557612   -2.695227   -0.000015
H        5.632030    0.179820   -0.000004
H        4.403951    2.194146    0.000008
N        0.014815    1.158590    0.000004
C       -0.181310    1.986760   -1.230606
H       -0.060469    1.354900   -2.112653
H       -1.192721    2.393891   -1.217685
H        0.526400    2.823141   -1.283585
H        2.135533    2.487038    0.000007
C       -0.181310    1.986734    1.230633
H       -1.192722    2.393861    1.217725
H       -0.060463    1.354856    2.112667
H        0.526397    2.823116    1.283625
S        0.081702   -1.908411    0.000006
Pd      -1.661802   -0.350492   -0.000002
H       -2.739254   -1.508626    0.000008
C       -3.995940   -0.338578    0.000022
C       -3.436328    0.942978   -0.000042
H       -4.386571   -0.764403    0.920376
H       -4.386608   -0.764480   -0.920282
H       -3.404673    1.512619    0.925605
H       -3.404693    1.512533   -0.925743

28
Pd-N-c_097, G=-969.576051 a.u., freq(imag)=i640.20
C        1.658878   -0.885685   -0.000008
C        1.553414    0.516507   -0.000026
C        2.703215    1.316854   -0.000059
C        3.973210    0.747005   -0.000088
C        4.092225   -0.646613   -0.000075
C        2.955458   -1.444172   -0.000034
H        2.612340    2.399679   -0.000060
H        4.854736    1.381310   -0.000119
H        5.074933   -1.111315   -0.000100
H        3.048150   -2.526431   -0.000028
N        0.218889    1.161382    0.000047
C        0.056997    1.998506   -1.220196
H       -0.935916    2.453394   -1.216376
H        0.811132    2.795536   -1.263337
H        0.160175    1.362300   -2.100991
C        0.056942    1.997984    1.220647
H       -0.935936    2.452957    1.216936
H        0.159982    1.361386    2.101174
H        0.811155    2.794921    1.264196
S        0.265054   -1.972871    0.000029
Pd      -1.417752   -0.329792   -0.000033
H       -2.539717   -1.478091    0.000068
C       -3.708181   -0.355550   -0.000009
C       -3.183655    0.953730   -0.000204
H       -4.130373   -0.762770    0.915361
H       -4.130761   -0.762929   -0.915137
H       -3.183648    1.527801    0.922909
H       -3.183782    1.527545   -0.923477

32
Pd-N-c_098, G=-1009.238180 a.u., freq(imag)=i272.70
C        1.703691    0.634146   -0.217396
C        1.511207   -0.733453    0.022729
C        2.641730   -1.551296    0.156733
C        3.926667   -1.022701    0.055325
C        4.108264    0.338110   -0.196663
C        2.996219    1.161673   -0.343032
H        2.526329   -2.614380    0.340140
H        4.784594   -1.678782    0.163739
H        5.106482    0.753487   -0.290520
H        3.125595    2.217298   -0.563121
N        0.160781   -1.326178    0.116039
C       -0.014945   -1.986958    1.445170
H       -1.015011   -2.419531    1.497768
H        0.718072   -2.787159    1.597598
H        0.100269   -1.243353    2.236022
C       -0.019020   -2.328903   -0.979730
H       -1.016227   -2.764895   -0.903326
H        0.086654   -1.830700   -1.945246
H        0.720636   -3.134636   -0.909794
S        0.318501    1.761968   -0.438456
C        0.403318    2.769589    1.101824
H        1.342314    3.326613    1.101782
H       -0.435776    3.467718    1.062116
H        0.329932    2.138374    1.987796
Pd      -1.456453    0.225178   -0.115387
H       -2.494086    1.398452   -0.293284
C       -3.796597    0.150964   -0.105694
C       -3.203411   -1.089245    0.120425
H       -4.168683    0.413424   -1.092051
H       -4.190771    0.732652    0.722826
H       -3.137237   -1.808720   -0.691598
H       -3.150493   -1.483841    1.131842

22
Pd-N-c_099, G=-1010.735221 a.u., freq(imag)=i205.13
C       -3.783637   -1.447002    0.000005
C       -4.513956   -0.228670    0.000010
C       -4.008479    1.048132    0.000006
C       -2.429598   -1.659028   -0.000001
C       -2.649225    1.455309   -0.000005
C       -1.311008   -0.742748   -0.000006
C       -1.504349    0.698983   -0.000012
H       -4.390598   -2.349096    0.000008
H       -5.596274   -0.325422    0.000016
H       -4.726667    1.863174    0.000011
H       -2.089944   -2.691514   -0.000001
H       -2.497563    2.531598   -0.000009
O       -0.161628   -1.271168   -0.000001
Cl      -0.000825    1.651612   -0.000038
Pd       1.698796   -0.281300    0.000016
H        2.516145   -1.592051    0.000077
C        4.004188   -0.494423   -0.000134
C        3.562265    0.826340    0.000116
H        4.323457   -0.970190   -0.923209
H        4.323622   -0.970458    0.922747
H        3.551457    1.397318   -0.925989
H        3.551583    1.397008    0.926412

22
Pd-N-c_100, G=-650.373546 a.u., freq(imag)=i476.47
C       -3.786199   -1.238561    0.000133
C       -4.426096    0.030645    0.000251
C       -3.838280    1.273488    0.000182
C       -2.450820   -1.559675   -0.000039
C       -2.454188    1.581991   -0.000016
C       -1.284050   -0.717286   -0.000139
C       -1.393040    0.725941   -0.000142
H       -4.461760   -2.090584    0.000193
H       -5.512388    0.008218    0.000403
H       -4.501519    2.133570    0.000282
H       -2.189881   -2.614801   -0.000104
H       -2.187040    2.636044   -0.000074
O       -0.143875   -1.270936   -0.000285
F       -0.162020    1.342449   -0.000325
Pd       1.664763   -0.168502   -0.000027
H        2.660121   -1.355569    0.000428
C        3.980795   -0.252699    0.000328
C        3.439529    1.037314    0.000150
H        4.352652   -0.691476   -0.922173
H        4.352402   -0.691276    0.923023
H        3.395894    1.607649   -0.925925
H        3.395691    1.607797    0.926124

26
Pd-N-c_101, G=-665.636051 a.u., freq(imag)=i340.31
C        3.782259   -1.419309    0.000022
C        4.434800   -0.163746    0.000070
C        3.841358    1.076417    0.000078
C        2.438704   -1.705888   -0.000021
C        2.464638    1.411626    0.000044
C        1.281726   -0.856539   -0.000031
C        1.348775    0.605249   -0.000009
H        4.438436   -2.286384    0.000016
H        5.520860   -0.187063    0.000103
H        4.510131    1.932916    0.000121
H        2.156840   -2.755459   -0.000059
H        2.281553    2.479925    0.000069
O        0.085483    1.155449   -0.000017
O        0.152762   -1.439785   -0.000086
C       -0.085947    2.590208   -0.000071
H        0.355948    3.024032    0.901110
H        0.356093    3.023981   -0.901207
H       -1.161082    2.755363   -0.000165
Pd      -1.633385   -0.354691   -0.000039
H       -2.564312   -1.592867   -0.000065
C       -3.940800   -0.480573    0.000264
C       -3.437789    0.822259    0.000002
H       -4.294912   -0.933504    0.922317
H       -4.295254   -0.933735   -0.921544
H       -3.420297    1.392657    0.926729
H       -3.420577    1.392370   -0.926907

24
Pd-N-c_102, G=-893.084164 a.u., freq(imag)=i73.34
C        3.911534   -1.221269   -0.036421
C        2.683591   -1.809038    0.015562
C        1.494118   -0.995162    0.029302
C        1.660957    0.488430   -0.008006
C        2.990245    1.038783   -0.065881
C        4.073224    0.214211   -0.078935
H        4.802800   -1.842182   -0.047824
H        2.552034   -2.885068    0.045941
H        3.121026    2.115339   -0.097361
H        5.075651    0.627698   -0.121486
O        0.359263   -1.551426    0.071560
C        0.528173    3.156396   -0.041468
H        1.051463    3.415047   -0.968911
H       -0.421341    3.696411   -0.011508
H        1.138261    3.472701    0.812150
P        0.192206    1.350203    0.035411
Pd      -1.484631   -0.501587    0.050610
H       -2.187139   -1.876668    0.084728
C       -3.648882   -0.249276   -0.634027
C       -3.374884    0.637315    0.387899
H       -4.182265   -1.174804   -0.443982
H       -3.544718    0.040054   -1.676934
H       -3.658633    0.409973    1.412893
H       -3.119757    1.670525    0.172429

30
Pd-N-c_103, G=-971.682719 a.u., freq(imag)=i67.13
C        3.849485   -1.652581    0.000487
C        2.505880   -1.909587   -0.013325
C        1.363559   -1.016834   -0.015192
C        4.533111   -0.404636    0.018353
C        1.456732    0.437303    0.006287
C        3.979801    0.850391    0.027968
C        2.601075    1.203035    0.023047
H        4.490868   -2.530717   -0.003102
H        2.199575   -2.952393   -0.026977
H        5.618604   -0.461070    0.025644
H        4.670082    1.689734    0.042298
O        0.237764   -1.609224   -0.037945
C       -0.106421    2.483136   -1.404666
H       -0.028060    1.928343   -2.343905
H       -1.028879    3.072523   -1.430969
H        0.740490    3.171830   -1.320431
H        2.442779    2.280264    0.035764
C       -0.139831    2.387057    1.503759
H       -1.062900    2.974419    1.547567
H       -0.082081    1.771370    2.405807
H        0.709839    3.077311    1.483444
P       -0.198902    1.300462    0.010794
Pd      -1.653341   -0.692364   -0.043233
H       -2.297679   -2.112824   -0.113441
C       -3.796749   -0.456181    0.619764
C       -3.578632    0.316832   -0.504692
H       -3.714726   -0.033104    1.617860
H       -4.281548   -1.423340    0.549456
H       -3.392410    1.382531   -0.418703
H       -3.856920   -0.046894   -1.490676

20
Pd-N-c_104, G=-910.032533 a.u., freq(imag)=i71.75
C        1.545695   -0.775943   -0.019430
C        1.598406    0.746836    0.019214
C        2.886084    1.375742    0.057846
C        4.016766    0.613923    0.057482
C        3.969127   -0.840448    0.021584
C        2.793383   -1.514998   -0.013790
H        2.935032    2.459146    0.086226
H        4.989793    1.095069    0.085672
H        4.908713   -1.384882    0.024414
H        2.732079   -2.597504   -0.040668
O        0.454197   -1.374993   -0.051750
S        0.182861    1.617259    0.021788
Pd      -1.426147   -0.363185   -0.050000
H       -2.181588   -1.699088   -0.151426
C       -3.589342   -0.074096    0.589570
C       -3.252409    0.840535   -0.391650
H       -3.500418    0.172787    1.644880
H       -4.161531   -0.964795    0.351444
H       -2.960719    1.854035   -0.129761
H       -3.524227    0.666220   -1.430329

22
Pd-N-c_105, G=-948.980418 a.u., freq(imag)=i333.29
C        3.798990   -1.349154    0.000155
C        4.471627   -0.118126    0.000131
C        3.885133    1.138509    0.000044
C        2.442081   -1.609690    0.000017
C        2.528609    1.490141   -0.000005
C        1.300028   -0.748583   -0.000263
C        1.357549    0.721174   -0.000037
H        4.434874   -2.232663    0.000300
H        5.558047   -0.155716    0.000202
H        4.570456    1.984011    0.000044
H        2.148478   -2.656533    0.000047
H        2.343440    2.562125   -0.000014
O        0.169513   -1.346134   -0.000740
S       -0.150375    1.588762    0.000115
Pd      -1.634669   -0.298806    0.000074
H       -2.509242   -1.634445    0.000609
C       -3.880464   -0.421932    0.000613
C       -3.404651    0.899646   -0.000711
H       -4.251796   -0.866459    0.918824
H       -4.252408   -0.868276   -0.916461
H       -3.395137    1.475921    0.920340
H       -3.395438    1.474106   -0.922902

26
Pd-N-c_106, G=-988.621492 a.u., freq(imag)=i73.40
C       -3.819194   -1.450705    0.206675
C       -4.484807   -0.280040   -0.253095
C       -3.922278    0.929461   -0.573953
C       -2.482383   -1.679459    0.390529
C       -2.552248    1.305243   -0.513531
C       -1.329594   -0.829070    0.175180
C       -1.430931    0.583323   -0.169490
H       -4.468938   -2.292998    0.431930
H       -5.564305   -0.359166   -0.351733
H       -4.597832    1.713462   -0.904993
H       -2.189982   -2.667961    0.735435
H       -2.364435    2.340213   -0.791085
O       -0.206876   -1.399000    0.330511
S        0.128919    1.512785   -0.209725
C        0.163082    2.192765    1.504932
H        0.145526    1.390293    2.243889
H        1.093469    2.759231    1.591879
H       -0.684981    2.866750    1.640570
Pd       1.647801   -0.506398   -0.057706
H        2.317537   -1.890056    0.045932
C        3.911180   -0.342969    0.109535
C        3.434331    0.546043   -0.834911
H        4.364948   -1.282009   -0.188977
H        4.073530   -0.040127    1.140687
H        3.472532    0.305661   -1.894627
H        3.273432    1.590887   -0.584130

20
Pd-N-c_107, G=-972.281878 a.u., freq(imag)=i286.23
C        1.733075   -0.572302   -0.000004
C        1.350702    0.788298   -0.000083
C        2.441375    1.700239   -0.000043
C        3.760311    1.267414    0.000060
C        4.078940   -0.097670    0.000131
C        3.044368   -1.031684    0.000098
H        2.194980    2.757992   -0.000101
H        4.558685    2.005550    0.000086
H        5.111765   -0.431273    0.000214
H        3.249311   -2.098008    0.000153
O        0.114479    1.225626   -0.000203
Cl       0.402382   -1.788470   -0.000048
Pd      -1.438236   -0.150892   -0.000032
H       -2.609412   -1.214908    0.000079
C       -3.654085    0.288855    0.000165
C       -2.845195    1.434458    0.000145
H       -4.122103   -0.050306    0.919449
H       -4.122234   -0.050240   -0.919076
H       -2.657623    1.977755    0.922180
H       -2.657786    1.977833   -0.921877

20
Pd-N-c_108, G=-611.908939 a.u., freq(imag)=i61.47
C        1.610453   -0.668832   -0.007547
C        1.327419    0.708802   -0.008664
C        2.475091    1.537730    0.018287
C        3.758985    0.997008    0.042706
C        3.970681   -0.386713    0.041281
C        2.864319   -1.242023    0.014683
H        2.315691    2.612003    0.017945
H        4.613091    1.669407    0.063182
H        4.974790   -0.797942    0.061067
H        2.966224   -2.322912    0.012302
O        0.101506    1.195969   -0.036674
F        0.485190   -1.525379   -0.035507
Pd      -1.362113   -0.283406   -0.028280
H       -2.378484   -1.478441   -0.053894
C       -3.532473    0.149014    0.231522
C       -2.787790    1.287818   -0.084907
H       -3.778223   -0.086113    1.262701
H       -4.142909   -0.335657   -0.523214
H       -2.436408    1.963598    0.689265
H       -2.775437    1.676578   -1.099658

24
Pd-N-c_109, G=-627.166736 a.u., freq(imag)=i612.51
C        2.688281   -1.583666    0.000061
C        1.455815   -0.897016   -0.000042
C        1.530056    0.519313   -0.000069
C        2.732569    1.213735   -0.000016
C        3.936336    0.497526    0.000080
C        3.901813   -0.897640    0.000118
H        2.653952   -2.669169    0.000086
H        2.752446    2.298600   -0.000043
H        4.880832    1.032979    0.000131
H        4.831303   -1.461846    0.000195
O        0.306006   -1.548957   -0.000148
O        0.267702    1.151185   -0.000163
C        0.218560    2.574172    0.000010
H       -0.836141    2.848396   -0.000014
H        0.706074    2.975088    0.896105
H        0.706159    2.975308   -0.895940
Pd      -1.344894   -0.325786   -0.000030
H       -2.379063   -1.527550    0.000440
C       -3.611915   -0.486393    0.000046
C       -3.135555    0.841897    0.000192
H       -4.012049   -0.913978    0.915886
H       -4.012376   -0.913702   -0.915792
H       -3.155628    1.416197    0.923780
H       -3.155817    1.416450   -0.923237

28
Pd-N-c_110, G=-933.228650 a.u., freq(imag)=i296.81
C        3.946023   -1.249035    0.000200
C        2.702665   -1.858480   -0.000107
C        1.507482   -1.085822   -0.000168
C        1.654521    0.332015    0.000059
C        2.927795    0.929233    0.000363
C        4.077874    0.152014    0.000448
H        4.839518   -1.869860    0.000254
H        2.603529   -2.939861   -0.000296
H        3.014082    2.015092    0.000547
H        5.059742    0.615770    0.000701
O        0.347317   -1.702147   -0.000467
C        0.126543    2.395733    1.443364
H        1.004214    3.050467    1.407881
H       -0.777148    3.014428    1.450695
H        0.159347    1.811405    2.367033
C        0.126798    2.395484   -1.443848
H        1.004552    3.050109   -1.408412
H        0.159601    1.810979   -2.367404
H       -0.776819    3.014285   -1.451367
P        0.096956    1.240284   -0.000141
Pd      -1.409694   -0.594914   -0.000046
H       -2.240634   -1.975074    0.000171
C       -3.657712   -0.763210    0.000539
C       -3.229388    0.573624    0.000232
H       -4.010701   -1.223210    0.917948
H       -4.011224   -1.223466   -0.916543
H       -3.255082    1.149432    0.921439
H       -3.255542    1.149139   -0.921149

22
Pd-N-c_111, G=-948.983929 a.u., freq(imag)=i663.06
C       -3.983633   -0.855603    0.000058
C       -4.423760    0.460072    0.000055
C       -3.615885    1.606276    0.000013
C       -2.676344   -1.358906    0.000025
C       -2.237603    1.710964   -0.000033
C       -1.425021   -0.728016   -0.000022
C       -1.200378    0.726744   -0.000054
H       -4.760770   -1.617605    0.000092
H       -5.498924    0.620661    0.000088
H       -4.147322    2.556355    0.000017
H       -2.614247   -2.445098    0.000038
H       -1.827649    2.718091   -0.000063
O       -0.007733    1.187066   -0.000108
S       -0.027492   -1.764626   -0.000062
Pd       1.652681   -0.091972    0.000017
H        2.917212   -1.081866    0.000028
C        3.921489    0.165271    0.000039
C        3.209485    1.384695    0.000038
H        4.399662   -0.174001   -0.915703
H        4.399614   -0.174073    0.915777
H        3.100412    1.948390   -0.922672
H        3.100293    1.948372    0.922746

24
Pd-N-c_112, G=-950.167871 a.u., freq(imag)=i499.33
C       -1.637056    0.464522   -0.233737
C       -1.492697   -0.896181    0.152952
C       -2.698856   -1.637039    0.291531
C       -3.933702   -1.057776    0.045340
C       -4.046730    0.284844   -0.353670
C       -2.888239    1.038983   -0.496804
H       -2.613226   -2.677156    0.591851
H       -4.832073   -1.660861    0.157265
H       -5.018452    0.724664   -0.556034
H       -2.942543    2.077440   -0.815968
O       -0.340852   -1.480554    0.380620
S       -0.148570    1.446597   -0.397009
C       -0.107087    2.349831    1.209454
H        0.819962    2.928676    1.242459
H       -0.963376    3.026908    1.252055
H       -0.141656    1.644621    2.041114
Pd       1.385484   -0.409332   -0.004056
H        2.280328   -1.697199    0.278998
C        3.633451   -0.677921   -0.124742
C        3.219576    0.635954   -0.408286
H        3.907780   -1.347652   -0.934554
H        4.078862   -0.910664    0.838130
H        3.167683    0.976838   -1.438882
H        3.336443    1.411224    0.345102

24
Pd-N-c_113, G=-1011.921521 a.u., freq(imag)=i92.02
C        3.871528    0.932879    0.441518
C        2.613883    1.484873    0.186199
C        1.529008    0.650260   -0.087935
C        1.737975   -0.733254   -0.090586
C        2.982160   -1.294056    0.167173
C        4.060323   -0.447834    0.433006
H        4.703815    1.595853    0.654342
H        2.485648    2.560544    0.210124
H        3.105045   -2.371819    0.157194
H        5.037282   -0.873513    0.635419
O        0.250535    1.126950   -0.348101
C        0.128317    2.499602   -0.788681
H       -0.872287    2.594585   -1.208054
H        0.251130    3.184302    0.054914
H        0.870525    2.704334   -1.563791
Cl       0.385003   -1.836604   -0.456042
Pd      -1.491054   -0.311927    0.047728
H       -2.445883   -1.475679    0.296594
C       -3.768601    0.084554    0.233874
C       -3.002528    1.141851    0.697035
H       -4.234003   -0.609155    0.928070
H       -4.124222    0.051697   -0.792523
H       -2.838676    1.281149    1.763298
H       -2.811624    1.999768    0.056847

24
Pd-N-c_114, G=-651.553840 a.u., freq(imag)=i157.53
C        3.928873    0.586202    0.336474
C        2.712775    1.269104    0.223639
C        1.541484    0.549662   -0.011380
C        1.635034   -0.836995   -0.123026
C        2.820319   -1.533390   -0.014335
C        3.988981   -0.801772    0.219720
H        4.834248    1.155301    0.519956
H        2.690960    2.347838    0.321614
H        2.822024   -2.613588   -0.113414
H        4.936770   -1.321186    0.310374
O        0.276285    1.112800   -0.144613
F        0.462025   -1.549141   -0.359503
C        0.202017    2.545108   -0.327429
H       -0.834560    2.764809   -0.577685
H        0.482985    3.058567    0.596077
H        0.853594    2.846744   -1.151389
Pd      -1.442151   -0.375691   -0.087846
H       -2.391230   -1.563160   -0.237830
C       -3.569420   -0.305623    0.712284
C       -3.162127    0.897541    0.133182
H       -3.446162   -0.487268    1.776737
H       -4.263086   -0.961161    0.193055
H       -2.796864    1.705861    0.763554
H       -3.505842    1.169864   -0.862496

32
Pd-N-c_115, G=-972.893438 a.u., freq(imag)=i610.13
C       -2.592292   -1.898565    0.000003
C       -1.505352   -1.021992    0.000003
C       -1.707250    0.371217   -0.000004
C       -3.023314    0.857431   -0.000009
C       -4.114489   -0.008280   -0.000010
C       -3.890534   -1.383999   -0.000004
H       -2.452723   -2.971747    0.000009
H       -3.197293    1.930098   -0.000013
H       -5.125238    0.386131   -0.000015
H       -4.728664   -2.074055   -0.000005
C       -0.488830    2.606914    1.456442
H        0.319479    3.344618    1.473110
H       -1.447957    3.133091    1.415878
H       -0.442845    2.017769    2.376300
C        0.023476   -2.917081    0.000003
H        1.101074   -3.061565   -0.000002
H       -0.411446   -3.361805    0.899246
H       -0.411453   -3.361794   -0.899242
C       -0.488832    2.606940   -1.456414
H       -1.447995    3.133053   -1.415883
H        0.319430    3.344696   -1.473021
H       -0.442763    2.017823   -2.376286
O       -0.186982   -1.487834    0.000013
P       -0.269898    1.501632    0.000004
Pd       1.516625   -0.023286   -0.000007
H        2.734083    1.033204   -0.000047
C        3.858916    0.025705    0.000000
C        3.307772   -1.273920    0.000005
H        4.289062    0.419500    0.918962
H        4.289071    0.419479   -0.918966
H        3.280038   -1.842678    0.926850
H        3.280056   -1.842692   -0.926831

26
Pd-N-c_116, G=-988.609949 a.u., freq(imag)=i565.63
C       -4.005911   -1.148555    0.001720
C       -4.545894    0.146183   -0.125204
C       -3.834590    1.325233   -0.177639
C       -2.684346   -1.542153    0.071002
C       -2.439952    1.526360   -0.100014
C       -1.454995   -0.816871    0.050584
C       -1.389568    0.630184    0.022634
H       -4.727771   -1.960618    0.038125
H       -5.628062    0.219208   -0.186750
H       -4.414902    2.237844   -0.283643
H       -2.534550   -2.616009    0.147715
H       -2.162011    2.571547   -0.152228
O       -0.108488    1.128969    0.116221
C        0.112036    2.554814    0.262380
H       -0.156018    3.078145   -0.659302
H       -0.456442    2.937469    1.113691
H        1.176546    2.663042    0.452535
S       -0.054600   -1.810624    0.079030
Pd       1.706813   -0.237320   -0.007764
H        2.857045   -1.316428   -0.077937
C        4.039015   -0.221992   -0.163689
C        3.461350    1.055823   -0.113181
H        4.381541   -0.623714   -1.114463
H        4.514342   -0.635925    0.722626
H        3.351408    1.631885   -1.029432
H        3.484137    1.614326    0.820407

24
Pd-N-c_117, G=-950.160424 a.u., freq(imag)=i658.51
C        3.977486    0.825014   -0.000045
C        2.709299    1.411734   -0.000023
C        1.572855    0.603236    0.000006
C        1.659058   -0.802423    0.000008
C        2.950241   -1.359167   -0.000013
C        4.094057   -0.564023   -0.000039
H        4.859508    1.458547   -0.000067
H        2.627334    2.492189   -0.000031
H        3.038933   -2.441721   -0.000011
H        5.074565   -1.032291   -0.000055
O        0.279108    1.152550    0.000025
C        0.153278    2.576726    0.000093
H       -0.914119    2.788545    0.000123
H        0.616285    3.002681    0.896851
H        0.616246    3.002768   -0.896645
S        0.250460   -1.878814    0.000028
Pd      -1.435928   -0.222471    0.000010
H       -2.626973   -1.298307   -0.000071
C       -3.730308   -0.241085    0.000022
C       -3.184045    1.064539   -0.000155
H       -4.171921   -0.629510    0.915278
H       -4.171883   -0.629745   -0.915148
H       -3.173501    1.637041    0.924304
H       -3.173515    1.636786   -0.924771

28
Pd-N-c_118, G=-989.823029 a.u., freq(imag)=i510.44
C       -3.862680    1.136937   -0.341373
C       -2.610115    1.636475    0.027613
C       -1.517583    0.772587    0.097646
C       -1.682445   -0.591780   -0.200264
C       -2.938660   -1.072602   -0.581681
C       -4.033911   -0.211477   -0.646851
H       -4.704202    1.820404   -0.396807
H       -2.503682    2.692011    0.244827
H       -3.050474   -2.123444   -0.831570
H       -5.005943   -0.591189   -0.943151
O       -0.242173    1.205053    0.451874
C       -0.096002    2.552231    0.951959
H        0.931548    2.631929    1.301303
H       -0.279968    3.277849    0.154598
H       -0.783279    2.714428    1.786230
S       -0.307439   -1.748491   -0.137181
C       -0.389701   -2.346642    1.604735
H        0.447879   -3.034688    1.741311
H       -0.316536   -1.515988    2.307537
H       -1.331519   -2.882639    1.738726
Pd       1.474714   -0.124550   -0.140291
H        2.595767   -1.146503   -0.556458
C        3.751645    0.064229   -0.626618
C        3.141673    1.263190   -0.235354
H        3.935384   -0.136225   -1.679223
H        4.371081   -0.486217    0.077298
H        2.854923    1.994171   -0.988302
H        3.285265    1.631962    0.778096

28
Pd-N-c_119, G=-1317.981230 a.u., freq(imag)=i64.08
C        4.129476    0.604294   -0.080771
C        2.878150    1.216437   -0.057146
C        1.692138    0.460270   -0.014359
C        1.837723   -0.929753    0.003924
C        3.071197   -1.571569   -0.018748
C        4.225463   -0.788189   -0.061721
H        5.027179    1.213203   -0.114402
H        2.820844    2.301173   -0.072855
H        3.132545   -2.654366   -0.003230
H        5.196443   -1.272951   -0.080142
P        0.044584    1.278904    0.017348
C        0.047738    2.398293   -1.448919
H       -0.880313    2.979152   -1.461534
H        0.893184    3.092963   -1.424945
H        0.099647    1.804860   -2.366008
C        0.117609    2.421723    1.463415
H       -0.804480    3.010247    1.508257
H        0.204637    1.842308    2.386773
H        0.966356    3.108910    1.391214
Cl       0.405675   -2.017203    0.063714
Pd      -1.588020   -0.578334    0.045497
H       -2.460548   -1.881294    0.097670
C       -3.650728   -0.034287   -0.704095
C       -3.379059    0.668090    0.458152
H       -4.270799   -0.923729   -0.688822
H       -3.460648    0.402475   -1.681450
H       -3.751018    0.316914    1.417574
H       -3.047604    1.700538    0.417285

30
Pd-N-c_120, G=-1294.666118 a.u., freq(imag)=i144.98
C        4.080442   -1.399133   -0.000017
C        2.755159   -1.763113   -0.000004
C        1.547660   -0.979606    0.000004
C        4.662663   -0.105513   -0.000025
C        1.519526    0.463430   -0.000002
C        4.002521    1.098813   -0.000023
C        2.600692    1.325519   -0.000013
H        4.785686   -2.226650   -0.000021
H        2.574794   -2.835318    0.000001
H        5.749146   -0.071688   -0.000034
H        4.616547    1.995585   -0.000031
C       -0.139187    2.393014   -1.457772
H       -0.059244    1.805126   -2.376475
H       -1.082133    2.948352   -1.487178
H        0.685475    3.111464   -1.414134
H        2.350306    2.384496   -0.000013
C       -0.139169    2.392978    1.457826
H       -1.082114    2.948317    1.487258
H       -0.059217    1.805067    2.376513
H        0.685494    3.111426    1.414195
S        0.127944   -1.953812    0.000023
P       -0.175550    1.262238    0.000013
Pd      -1.735445   -0.511695    0.000004
H       -2.631448   -1.839749   -0.000006
C       -4.055082   -0.526713   -0.000045
C       -3.548165    0.769935   -0.000038
H       -4.402052   -0.983887    0.921319
H       -4.402009   -0.983894   -0.921422
H       -3.517520    1.339549    0.924875
H       -3.517479    1.339544   -0.924952

28
Pd-N-c_121, G=-1256.224671 a.u., freq(imag)=i555.97
C        4.150305    0.490165   -0.000059
C        2.921321    1.141184   -0.000044
C        1.719506    0.414007   -0.000011
C        1.735632   -0.998775    0.000009
C        2.992198   -1.642083   -0.000005
C        4.173643   -0.910870   -0.000038
H        5.075044    1.059723   -0.000087
H        2.895188    2.229336   -0.000059
H        3.024200   -2.727801    0.000008
H        5.125602   -1.436286   -0.000050
P        0.092778    1.232623    0.000021
C        0.117530    2.385635   -1.445217
H       -0.802976    2.978231   -1.460431
H        0.977055    3.063372   -1.405234
H        0.170028    1.799531   -2.366938
C        0.117545    2.385529    1.445344
H       -0.802954    2.978136    1.460605
H        0.170037    1.799355    2.367020
H        0.977081    3.063256    1.405408
S        0.278858   -2.014442    0.000055
Pd      -1.520245   -0.463504   -0.000013
H       -2.531142   -1.740813   -0.000032
C       -3.807588   -0.526327   -0.000062
C       -3.314849    0.791401   -0.000022
H       -4.199503   -0.956633    0.916635
H       -4.199449   -0.956590   -0.916803
H       -3.315910    1.365432    0.922432
H       -3.315872    1.365476   -0.922449

32
Pd-N-c_122, G=-1295.885257 a.u., freq(imag)=i107.81
C        4.098728    0.795285   -0.019720
C        2.844629    1.392765    0.093344
C        1.669974    0.628338    0.000274
C        1.788409   -0.756430   -0.210272
C        3.045524   -1.356059   -0.349210
C        4.198908   -0.579858   -0.243213
H        4.995175    1.402844    0.056071
H        2.783249    2.465600    0.254324
H        3.124045   -2.421002   -0.547285
H        5.172864   -1.047927   -0.347087
P        0.010294    1.409090    0.113624
C        0.004090    2.711184   -1.190721
H       -0.933389    3.273374   -1.134763
H        0.839428    3.407563   -1.066218
H        0.072241    2.244058   -2.177022
C        0.018306    2.352071    1.697689
H       -0.919047    2.909347    1.791936
H        0.097515    1.660192    2.540727
H        0.851858    3.060420    1.737082
S        0.338989   -1.832162   -0.380759
C        0.408448   -2.779477    1.196860
H        0.338345   -2.113020    2.057095
H       -0.438940   -3.468028    1.179064
H        1.341918   -3.345242    1.223079
Pd      -1.548129   -0.391869   -0.132588
H       -2.469794   -1.687793   -0.327538
C       -3.287154    0.948186    0.089273
C       -3.845899   -0.302125   -0.166576
H       -3.219483    1.678743   -0.715079
H       -3.245720    1.335071    1.105911
H       -4.178354   -0.558919   -1.170943
H       -4.239998   -0.914349    0.641115

22
Pd-N-c_123, G=-1333.708653 a.u., freq(imag)=i529.69
C       -4.030579   -1.185012   -0.000018
C       -4.645040    0.089843   -0.000096
C       -4.013248    1.311825   -0.000105
C       -2.695210   -1.520660    0.000035
C       -2.623168    1.573041   -0.000024
C       -1.493551   -0.730285    0.000036
C       -1.548918    0.706608    0.000057
H       -4.713054   -2.031142   -0.000008
H       -5.731722    0.097922   -0.000150
H       -4.644241    2.196091   -0.000170
H       -2.494023   -2.588726    0.000077
H       -2.365032    2.628561   -0.000023
S       -0.059833   -1.669606   -0.000007
Cl       0.000485    1.592709    0.000203
Pd       1.779960   -0.164582   -0.000015
H        2.846002   -1.326377   -0.000089
C        4.124895   -0.242912    0.000206
C        3.599032    1.054249   -0.000396
H        4.504285   -0.676667   -0.921720
H        4.503999   -0.675942    0.922593
H        3.559811    1.621835   -0.927386
H        3.559621    1.622671    0.926072

26
Pd-N-c_124, G=-1311.599798 a.u., freq(imag)=i412.90
C       -4.039369   -1.242487    0.097400
C       -4.610094   -0.013372   -0.320714
C       -3.945689    1.159831   -0.584518
C       -2.719214   -1.579036    0.282804
C       -2.553095    1.412963   -0.491152
C       -1.502883   -0.826176    0.121617
C       -1.491380    0.588263   -0.164466
H       -4.748601   -2.044981    0.284475
H       -5.690995   -0.003691   -0.434527
H       -4.548394    2.010180   -0.891626
H       -2.547315   -2.607421    0.590622
H       -2.277694    2.438432   -0.727531
S       -0.087981   -1.774406    0.316277
S        0.104751    1.471585   -0.166643
C        0.082703    2.180565    1.535727
H        0.025667    1.388719    2.283589
H        1.017996    2.733640    1.647685
H       -0.759716    2.869162    1.626526
Pd       1.736216   -0.318675   -0.069121
H        2.738118   -1.549208   -0.003734
C        4.051092   -0.400307   -0.344809
C        3.532037    0.893062   -0.446585
H        4.295929   -0.964116   -1.240541
H        4.539969   -0.723821    0.569820
H        3.374836    1.340112   -1.424803
H        3.621310    1.577350    0.393644

20
Pd-N-c_125, G=-1295.267230 a.u., freq(imag)=i72.60
C        3.073964   -1.203449    0.027065
C        1.813741   -0.611817   -0.000916
C        1.586378    0.769770    0.005115
C        2.755749    1.565887    0.043747
C        4.027208    1.006700    0.073805
C        4.197711   -0.382123    0.065652
H        3.169336   -2.284584    0.019890
H        2.634875    2.644873    0.049803
H        4.894945    1.659982    0.104135
H        5.189359   -0.823082    0.089497
S        0.014287    1.572095   -0.039281
Cl       0.416125   -1.740402   -0.054341
Pd      -1.541916   -0.296937   -0.044017
H       -2.455623   -1.584471   -0.132276
C       -3.646764    0.194654    0.515612
C       -3.110214    1.220134   -0.253415
H       -3.622407    0.240268    1.600898
H       -4.337655   -0.520025    0.083779
H       -2.703071    2.109475    0.216232
H       -3.330951    1.291430   -1.314874

24
Pd-N-c_126, G=-1273.160936 a.u., freq(imag)=i524.91
C       -1.758548    0.456772   -0.219604
C       -1.585711   -0.905920    0.095176
C       -2.758909   -1.685693    0.201899
C       -4.018540   -1.136427   -0.004432
C       -4.164991    0.216567   -0.334465
C       -3.026551    1.008115   -0.448115
H       -2.658101   -2.739242    0.445648
H       -4.896753   -1.771204    0.082855
H       -5.148078    0.642745   -0.510345
H       -3.113035    2.057387   -0.719532
S       -0.337244    1.553979   -0.362378
S       -0.021963   -1.689055    0.353172
C       -0.399939    2.406159    1.268469
H       -0.343703    1.675161    2.076111
H        0.454558    3.085304    1.313718
H       -1.330495    2.975065    1.330834
Pd       1.520376    0.080758   -0.121370
H        2.598179    1.253106   -0.420057
C        3.793188   -0.044366   -0.234614
C        3.185866   -1.273880    0.078447
H        4.280313    0.532750    0.545821
H        4.150998    0.142316   -1.242798
H        3.173385   -1.629573    1.104579
H        3.047578   -2.025446   -0.693059

24
Pd-N-c_127, G=-1334.915551 a.u., freq(imag)=i83.29
C        3.034700   -1.384533    0.020365
C        1.806560   -0.738838    0.102205
C        1.660557    0.627948   -0.161688
C        2.803253    1.350207   -0.534560
C        4.045856    0.721914   -0.618191
C        4.160660   -0.639935   -0.339926
H        3.112241   -2.446561    0.227045
H        2.707711    2.406877   -0.764711
H        4.919005    1.296497   -0.909593
H        5.123318   -1.136165   -0.410492
S        0.096857    1.511914   -0.071514
C        0.083857    2.059142    1.688888
H        0.937297    2.719441    1.854739
H       -0.842959    2.618911    1.836739
H        0.120077    1.204947    2.366557
Cl       0.407403   -1.752333    0.565164
Pd      -1.556557   -0.400348   -0.097725
H       -2.427281   -1.677671   -0.109506
C       -3.799598    0.041492   -0.078514
C       -3.154679    0.811964   -1.032358
H       -3.972769    0.416259    0.927211
H       -4.361291   -0.842145   -0.363334
H       -2.873498    1.839611   -0.820522
H       -3.162783    0.518888   -2.079647

26
Pd-N-c_128, G=-603.853837 a.u., freq(imag)=i79.86
C        2.881516    1.265190    0.011486
C        0.550472    2.176596   -0.005316
C        3.346808   -0.003849    0.039268
C        1.080057   -0.170494    0.001668
H        4.357627   -0.381040    0.062487
N        2.235805   -0.855766    0.037763
N        1.490314    1.150570   -0.009630
C        2.348953   -2.317556    0.050073
H        3.331860   -2.592178    0.435474
H        1.585805   -2.733791    0.707852
H        2.234104   -2.716351   -0.961242
H        0.939308    3.194579   -0.009731
H        3.395965    2.213813    0.011129
N       -0.692171    1.886700    0.005725
C       -1.693728    2.953807    0.009514
H       -2.327644    2.843259   -0.873816
H       -2.322360    2.841462    0.896350
H       -1.228173    3.945709    0.009256
Pd      -1.102092   -0.198349   -0.027168
H       -2.637935    0.105941   -0.061146
C       -2.215530   -2.114942    0.544297
C       -1.385018   -2.363968   -0.525694
H       -3.275884   -1.941193    0.403514
H       -1.890172   -2.296822    1.565699
H       -1.770782   -2.355962   -1.542289
H       -0.414279   -2.822606   -0.382577

22
Pd-N-c_129, G=-584.435066 a.u., freq(imag)=i87.26
C        3.090412   -0.626543    0.009203
C        1.105489   -2.153997    0.006825
C        3.173816    0.718934    0.032696
C        0.944429    0.249605    0.008086
H        4.034793    1.370001    0.050607
N        1.861487    1.223437    0.036254
N        1.717812   -0.912399   -0.004164
C        1.572965    2.661100    0.049504
H        2.273175    3.160296    0.722197
H        1.674892    3.074086   -0.957681
H        0.559552    2.813987    0.415473
O       -0.113852   -2.267135    0.015061
H        1.770751   -3.024012    0.009942
H        3.851750   -1.391801    0.006577
Pd      -1.183429   -0.335649   -0.033256
H       -2.552232   -1.065995   -0.105004
C       -2.870193    1.047476    0.562119
C       -2.168571    1.568973   -0.513466
H       -2.619608    1.322301    1.583826
H       -3.826793    0.557071    0.421649
H       -1.416656    2.335376   -0.365805
H       -2.546231    1.455036   -1.526922

22
Pd-N-c_130, G=-907.407849 a.u., freq(imag)=i82.10
C        3.149430   -0.417523   -0.044394
C        1.289830   -2.050449   -0.031329
C        3.167099    0.927464    0.015606
C        0.960218    0.350660    0.007785
H        3.994711    1.620049    0.038824
N        1.830925    1.365885    0.053117
N        1.791293   -0.777808   -0.043585
C        1.474275    2.787542    0.123419
H        0.593872    2.905980    0.753834
H        2.304148    3.336022    0.571343
H        1.281279    3.179120   -0.878845
H        2.034269   -2.843993   -0.064678
H        3.946695   -1.144024   -0.077836
S       -0.315703   -2.408782    0.038956
Pd      -1.159288   -0.172616   -0.008582
H       -2.570407   -0.851149   -0.026568
C       -2.786609    1.428553    0.470843
C       -2.032772    1.847377   -0.598663
H       -2.541480    1.726205    1.487631
H       -3.752424    0.957470    0.328299
H       -1.223171    2.554615   -0.468727
H       -2.373367    1.682254   -1.618116

25
Pd-N-c_131, G=-586.649821 a.u., freq(imag)=i166.54
C       -1.710107    0.767610    0.000006
C       -3.089789    0.961076    0.000048
C       -3.930629   -0.155022    0.000053
C       -3.359803   -1.423768    0.000014
C       -1.966528   -1.543324   -0.000033
N       -1.158155   -0.475512   -0.000037
H       -5.008748   -0.030552    0.000087
H       -3.494944    1.967919    0.000077
H       -3.971851   -2.319147    0.000018
H       -1.486175   -2.514146   -0.000071
C       -0.768420    1.891941    0.000006
H       -1.175586    2.906397    0.000016
N        0.495590    1.679103   -0.000006
C        1.421110    2.806856   -0.000034
H        2.060953    2.742397    0.885436
H        2.060687    2.742558   -0.885711
H        0.896939    3.769040    0.000131
Pd       0.971333   -0.442848   -0.000032
H        1.131192   -2.004830   -0.000078
C        2.956325   -1.631121    0.000037
C        3.130881   -0.248680    0.000147
H        3.044482   -2.199273   -0.921212
H        3.044350   -2.199415    0.921210
H        3.378615    0.265826   -0.925215
H        3.378462    0.265688    0.925628

23
Pd-N-c_132, G=-548.145739 a.u., freq(imag)=i557.22
C       -1.944488    0.398376   -0.000176
C       -3.276541   -0.059920   -0.000129
C       -3.208080   -1.457250    0.000042
C       -1.839001   -1.793131    0.000092
N       -1.079234   -0.683077   -0.000052
H       -4.167733    0.555519   -0.000209
H       -4.036326   -2.154225    0.000128
H       -1.390729   -2.779306    0.000191
C       -1.358409    1.685409   -0.000203
H       -1.992295    2.577013   -0.000292
N       -0.058697    1.814989   -0.000071
C        0.548873    3.132484   -0.000015
H       -0.210126    3.927611    0.000222
H        1.185085    3.256112    0.884499
H        1.184774    3.256351   -0.884728
Pd       0.926418   -0.068074    0.000188
H        2.426383    0.515689    0.000377
C        2.939957   -1.100453   -0.000479
C        1.844724   -1.989196   -0.000197
H        3.502495   -0.938213    0.914750
H        3.501842   -0.937805   -0.916037
H        1.552705   -2.484434    0.922002
H        1.552010   -2.484195   -0.922302

21
Pd-N-c_133, G=-567.221296 a.u., freq(imag)=i82.23
C       -1.729163    0.714701   -0.022572
C       -3.118886    0.623696   -0.053659
C       -3.708531   -0.645270   -0.054173
C       -2.879326   -1.760240   -0.023758
C       -1.487268   -1.580124    0.005352
N       -0.916310   -0.375824    0.005647
H       -4.788092   -0.753224   -0.077064
H       -3.723701    1.525161   -0.076447
H       -3.287104   -2.765552   -0.021289
H       -0.823666   -2.437941    0.030489
C       -1.048877    2.018215   -0.017842
H       -1.660483    2.930267   -0.044030
O        0.179352    2.125242    0.013727
Pd       1.265218    0.264213    0.051884
H        2.602438    1.000582    0.165262
C        3.049394   -1.028044   -0.521234
C        2.196433   -1.698659    0.338769
H        3.974827   -0.590523   -0.161761
H        2.950962   -1.120004   -1.599907
H        2.426560   -1.780185    1.398476
H        1.464925   -2.399171   -0.055022

23
Pd-N-c_134, G=-568.372239 a.u., freq(imag)=i98.10
C        1.099296    1.767494   -0.058521
H        1.557885    2.758532   -0.101475
N       -0.182175    1.621961   -0.024934
C       -1.026792    2.813285   -0.042888
H       -1.685055    2.779494   -0.917514
H       -1.650909    2.830242    0.856364
H       -0.435069    3.734681   -0.082127
C        1.991529    0.645149   -0.039149
C        3.350342    0.485296   -0.065171
O        1.395164   -0.608300    0.026592
C        3.609996   -0.918914   -0.014175
H        4.083016    1.279255   -0.115208
C        2.403511   -1.543914    0.040972
H        4.577050   -1.401244   -0.017242
H        2.087363   -2.574007    0.091666
Pd      -0.836182   -0.493915    0.058134
H       -1.064846   -2.017035    0.182715
C       -2.905020   -1.223736   -0.505722
C       -2.954396   -0.106080    0.320904
H       -3.118408   -2.213515   -0.116265
H       -2.917388   -1.123266   -1.588071
H       -3.169499   -0.214790    1.381513
H       -3.096655    0.882938   -0.104213

25
Pd-N-c_135, G=-873.239995 a.u., freq(imag)=i70.18
C        1.784748    0.775522    0.023680
C        3.174765    0.948596    0.045451
C        4.018522   -0.160123    0.022158
C        3.451150   -1.429420   -0.022908
C        2.061030   -1.544075   -0.041520
N        1.238272   -0.479902   -0.019231
H        5.096100   -0.030524    0.038735
H        3.581193    1.953728    0.080395
H        4.059692   -2.326651   -0.043757
H        1.589359   -2.516666   -0.074786
C        0.900774    1.933373    0.044871
H        1.375178    2.911024    0.083411
C       -1.602723    3.366340    0.047580
H       -2.230656    3.480452   -0.842050
H       -2.246725    3.426892    0.931048
H       -0.869522    4.176727    0.078748
P       -0.760911    1.728059    0.005303
Pd      -0.900539   -0.728895   -0.042444
H       -0.681249   -2.265127   -0.107382
C       -2.849980   -1.778346    0.562265
C       -3.121705   -0.854466   -0.422510
H       -2.945932   -1.526374    1.615470
H       -2.747676   -2.832302    0.327508
H       -3.507668    0.127750   -0.170051
H       -3.201012   -1.155743   -1.464205

21
Pd-N-c_136, G=-890.201847 a.u., freq(imag)=i279.08
C       -1.793830    0.626630   -0.000048
C       -3.184415    0.463216   -0.000095
C       -3.723893   -0.825370   -0.000040
C       -2.851660   -1.906768    0.000059
C       -1.468564   -1.668069    0.000090
N       -0.942813   -0.442151    0.000036
H       -4.798923   -0.973546   -0.000073
H       -3.828261    1.336737   -0.000169
H       -3.216035   -2.928496    0.000112
H       -0.770158   -2.496953    0.000158
C       -1.216516    1.957183   -0.000061
H       -1.912334    2.795746   -0.000131
S        0.393105    2.294030    0.000038
Pd       1.203618    0.046873    0.000032
H        2.693964    0.547589    0.000017
C        3.189759   -1.195274   -0.000118
C        2.036163   -1.977339   -0.000087
H        3.736343   -1.018690    0.922007
H        3.736238   -1.018599   -0.922288
H        1.690296   -2.427339    0.927921
H        1.690188   -2.427262   -0.928093

19
Pd-N-c_137, G=-528.741574 a.u., freq(imag)=i361.30
C       -1.925647    0.495505   -0.000056
C       -3.233045   -0.049239    0.000006
C       -3.077042   -1.430927    0.000054
C       -1.681053   -1.680739    0.000018
N       -0.991360   -0.536052   -0.000059
H       -4.159906    0.510495    0.000023
H       -3.857328   -2.181033    0.000108
H       -1.177665   -2.640372    0.000024
C       -1.424623    1.805115   -0.000043
H       -2.115951    2.658227   -0.000057
O       -0.182976    2.065282   -0.000016
Pd       0.966659    0.248368    0.000026
H        2.351798    1.025202    0.000132
C        3.034630   -0.630814    0.000021
C        2.015371   -1.598868   -0.000112
H        3.569572   -0.403498    0.917173
H        3.569669   -0.403327   -0.917031
H        1.752616   -2.110461    0.922157
H        1.752666   -2.110268   -0.922502

19
Pd-N-c_138, G=-851.727418 a.u., freq(imag)=i588.30
C        2.010225    0.281574    0.000004
C        3.268875   -0.396982   -0.000026
C        2.987932   -1.749144   -0.000008
C        1.565680   -1.862318    0.000035
N        0.983715   -0.666149    0.000045
H        4.241484    0.078346   -0.000058
H        3.690249   -2.572415   -0.000024
H        0.976983   -2.771945    0.000067
C        1.706122    1.630937   -0.000009
H        2.522052    2.352223   -0.000032
S        0.123039    2.247898    0.000005
Pd      -0.982782    0.094720   -0.000001
H       -2.439714    0.769888   -0.000059
C       -3.086837   -0.781217    0.000026
C       -2.073892   -1.760614   -0.000052
H       -3.631274   -0.569844   -0.916260
H       -3.631197   -0.569907    0.916372
H       -1.821955   -2.275064   -0.923612
H       -1.821882   -2.275145    0.923443

19
Pd-N-c_139, G=-548.960627 a.u., freq(imag)=i238.79
C       -2.045748    0.520417   -0.000011
C       -3.342876    0.062641   -0.000048
C       -3.281813   -1.356992   -0.000017
C       -1.956763   -1.689935    0.000038
O       -1.181010   -0.568451    0.000043
H       -4.233014    0.677758   -0.000092
H       -4.113139   -2.047550   -0.000032
H       -1.428869   -2.631706    0.000080
C       -1.430787    1.809056   -0.000008
H       -2.085861    2.688839   -0.000025
O       -0.196832    1.975897    0.000020
Pd       1.052650    0.229057    0.000008
H        2.366228    1.031321    0.000012
C        3.236680   -0.575443   -0.000041
C        2.259146   -1.568076   -0.000024
H        3.730552   -0.285238    0.923484
H        3.730491   -0.285213   -0.923591
H        2.003734   -2.077197    0.927467
H        2.003685   -2.077193   -0.927503

19
Pd-N-c_140, G=-871.930234 a.u., freq(imag)=i90.22
C        2.166340   -1.659310    0.053058
C        3.460014   -1.220356    0.000497
C        3.405896    0.194194   -0.059039
C        2.072332    0.562580   -0.040591
O        1.303562   -0.600524    0.029154
H        1.711359   -2.636742    0.107568
H        4.343548   -1.842825    0.005249
H        4.243389    0.877273   -0.109962
C        1.407760    1.802124   -0.072335
H        2.053317    2.678842   -0.122309
S       -0.236642    2.048166   -0.037578
Pd      -0.945057   -0.367497    0.054039
H       -1.238715   -1.887582    0.173131
C       -3.051371   -0.934143   -0.530629
C       -3.047197    0.140206    0.353976
H       -3.309976   -1.931563   -0.191005
H       -3.062061   -0.774927   -1.606072
H       -3.252892   -0.013695    1.410737
H       -3.140232    1.157817   -0.014713

30
Pd-N-c_141, G=-718.953329 a.u., freq(imag)=i211.34
C        2.476301    1.070550   -0.000001
C        1.376505   -1.165844    0.000029
C        2.653883   -1.735366   -0.000063
C        3.807078   -0.914637   -0.000090
C        3.758683    0.463938   -0.000054
C        1.955083    2.349257    0.000002
C        0.170043    0.934874    0.000052
H        2.755155   -2.812567   -0.000118
H        4.777934   -1.404656   -0.000149
H        4.651732    1.077260   -0.000085
H        2.444163    3.310109   -0.000023
N        0.569561    2.227880    0.000029
N        1.347123    0.237121    0.000036
C       -0.318148    3.379750    0.000059
H       -0.141988    3.990706    0.891295
H       -0.141875    3.990830   -0.891069
H       -1.347059    3.028395   -0.000030
N        0.167102   -1.731372    0.000126
C        0.125746   -3.184284    0.000085
H       -0.911051   -3.517508    0.000556
H        0.622067   -3.607248   -0.888472
H        0.622881   -3.607294    0.888161
Pd      -1.447538   -0.396660   -0.000003
H       -2.485954   -1.621884   -0.000102
C       -3.699352   -0.203062   -0.000116
C       -3.070697    1.047983   -0.000040
H       -4.120157   -0.603729    0.916502
H       -4.120058   -0.603659   -0.916811
H       -3.008184    1.616597    0.923521
H       -3.008101    1.616666   -0.923551

34
Pd-N-c_142, G=-758.617289 a.u., freq(imag)=i85.09
C       -2.403027    1.305469   -0.020219
C       -1.493737   -0.965629    0.002574
C       -2.760515   -1.458769   -0.000599
C       -3.893411   -0.576388   -0.012066
C       -3.724512    0.778273   -0.023288
C       -1.827049    2.553274   -0.032816
C       -0.104519    1.059116   -0.001635
H       -2.921598   -2.530617    0.003369
H       -4.889181   -1.005801   -0.013542
H       -4.567214    1.460451   -0.034213
H       -2.278518    3.532459   -0.050388
N       -0.457803    2.368825   -0.023242
N       -1.312782    0.408803   -0.003145
C        0.491190    3.484627   -0.027484
H        1.228048    3.338477   -0.819063
H       -0.054010    4.408983   -0.221142
H        0.989427    3.561030    0.941973
N       -0.264327   -1.748047    0.006192
C       -0.208277   -2.623916    1.223106
H       -1.042757   -3.334470    1.226183
H        0.734595   -3.170110    1.213522
H       -0.257068   -2.001021    2.117685
C       -0.183101   -2.589423   -1.233886
H        0.760870   -3.134064   -1.221607
H       -1.016379   -3.300590   -1.272095
H       -0.216798   -1.941742   -2.111393
Pd       1.474543   -0.383802    0.036922
H        2.419772   -1.646338    0.092733
C        3.575297    0.246268   -0.566550
C        3.139415    1.023460    0.487871
H        3.453807    0.575926   -1.595415
H        4.248797   -0.587344   -0.408463
H        2.744191    2.016156    0.316808
H        3.432920    0.788255    1.507946

26
Pd-N-c_143, G=-699.554658 a.u., freq(imag)=i91.48
C        2.472437    0.867148    0.029667
C        1.341744   -1.353316   -0.012691
C        2.598065   -1.942076    0.001172
C        3.770243   -1.142755    0.030775
C        3.742576    0.234451    0.044901
C        1.971514    2.153914    0.034886
C        0.159166    0.767179   -0.003424
H        2.655084   -3.023531   -0.011914
H        4.732140   -1.649159    0.042064
H        4.646588    0.831504    0.067446
H        2.475399    3.106816    0.056584
N        0.585052    2.052528    0.013923
N        1.329036    0.051348    0.004642
C       -0.296999    3.213029    0.008187
H       -0.975455    3.176207    0.864314
H        0.308484    4.118334    0.078642
H       -0.878374    3.246379   -0.916969
O        0.194027   -1.939018   -0.043881
Pd      -1.454476   -0.649753   -0.043117
H       -2.361871   -1.936589   -0.124369
C       -3.537490   -0.104141    0.536524
C       -3.049179    0.819890   -0.374015
H       -3.477840    0.078002    1.606233
H       -4.223865   -0.882857    0.228108
H       -2.663244    1.773096   -0.035426
H       -3.314461    0.755539   -1.426147

34
Pd-N-c_144, G=-1045.276809 a.u., freq(imag)=i406.76
C       -2.421597    1.507375   -0.000000
C       -1.653974   -0.823216   -0.000058
C       -2.954704   -1.230223   -0.000148
C       -4.031921   -0.280683   -0.000165
C       -3.773308    1.060663   -0.000084
C       -1.776333    2.721060    0.000066
C       -0.145990    1.128613    0.000063
H       -3.182841   -2.291122   -0.000196
H       -5.054358   -0.642432   -0.000241
H       -4.570888    1.795623   -0.000091
H       -2.170572    3.724821    0.000064
N       -0.421281    2.458583    0.000092
N       -1.390737    0.546914    0.000002
C        0.591287    3.516625    0.000002
H        1.212925    3.436964   -0.893198
H        0.086419    4.483032    0.000283
H        1.213415    3.436746    0.892835
C       -0.272725   -2.946878    1.458403
H       -1.184889   -3.549823    1.406386
H        0.594859   -3.613324    1.485497
H       -0.282214   -2.352236    2.375661
C       -0.272561   -2.946935   -1.458306
H        0.595013   -3.613401   -1.485260
H       -1.184743   -3.549860   -1.406379
H       -0.281921   -2.352334   -2.375591
P       -0.119672   -1.835189    0.000034
Pd       1.511287   -0.180510    0.000094
H        2.658178   -1.319219    0.000087
C        3.838104    0.049395   -0.000364
C        3.176345    1.279190   -0.000124
H        4.258682   -0.346093   -0.920115
H        4.259209   -0.346098    0.919144
H        3.088761    1.840927   -0.925345
H        3.089250    1.840743    0.925245

26
Pd-N-c_145, G=-1022.549199 a.u., freq(imag)=i276.57
C       -2.485218    1.052952   -0.007376
C       -1.568641   -1.241793    0.002743
C       -2.863706   -1.711253   -0.007257
C       -3.973827   -0.820953   -0.017077
C       -3.809204    0.541580   -0.017407
C       -1.896961    2.297617    0.001039
C       -0.189866    0.783426    0.020933
H       -3.023628   -2.783106   -0.009349
H       -4.975800   -1.240784   -0.025366
H       -4.648701    1.227437   -0.025918
H       -2.334884    3.282870   -0.000774
N       -0.526286    2.097717    0.022249
N       -1.406824    0.144940    0.004375
C        0.429290    3.197571   -0.004480
H        0.786442    3.374128   -1.023750
H       -0.060692    4.100657    0.365564
H        1.274680    2.959233    0.638638
S       -0.122548   -2.212687    0.010065
Pd       1.490439   -0.461449    0.007515
H        2.584216   -1.641389   -0.014107
C        3.753024   -0.197432   -0.052676
C        3.095164    1.035940    0.001019
H        4.144964   -0.568501   -0.994431
H        4.217882   -0.607416    0.838279
H        2.978768    1.627631   -0.902011
H        3.048747    1.574375    0.943367

30
Pd-N-c_146, G=-1062.193811 a.u., freq(imag)=i87.17
C       -2.427293    1.305902    0.052466
C       -1.629479   -0.981276   -0.222149
C       -2.916480   -1.411360   -0.329899
C       -4.008223   -0.486291   -0.227036
C       -3.770315    0.845078   -0.036382
C       -1.808795    2.520183    0.225403
C       -0.137278    0.975763    0.038640
H       -3.112956   -2.465234   -0.494419
H       -5.023131   -0.859567   -0.307007
H       -4.578461    1.563937    0.042785
H       -2.226775    3.506564    0.350544
N       -0.449576    2.287188    0.216218
N       -1.370359    0.373789   -0.049902
C        0.529485    3.365165    0.372865
H        1.001197    3.592220   -0.586380
H        0.014990    4.255755    0.735548
H        1.282774    3.072623    1.105488
S       -0.196070   -2.047894   -0.334810
C       -0.233691   -2.892373    1.306364
H       -1.128403   -3.515482    1.354880
H        0.658574   -3.521040    1.340183
H       -0.215744   -2.165120    2.118001
Pd       1.522119   -0.398727   -0.159094
H        2.512994   -1.614098   -0.327981
C        3.665787    0.261221    0.424566
C        3.169308    1.107239   -0.540024
H        4.342530   -0.546022    0.170448
H        3.572899    0.496708    1.481972
H        3.411826    0.957085   -1.589204
H        2.748715    2.067083   -0.272632

25
Pd-N-c_147, G=-1067.066766 a.u., freq(imag)=i93.40
C        3.928146   -1.198745    0.060408
C        2.628960   -1.708882    0.025844
C        1.429470   -0.999063   -0.001045
C        4.375089    0.127651    0.071661
C        1.199745    0.375762   -0.002526
C        3.618406    1.296264    0.049999
C        2.227192    1.433055    0.015956
H        4.708488   -1.955320    0.079392
H        2.541654   -2.791113    0.019171
H        5.452998    0.260385    0.098582
H        4.177353    2.229566    0.060874
C        0.162232    2.299669   -0.036278
H       -0.683908    2.973428   -0.062623
C        1.503741    2.643462   -0.007191
H        1.919631    3.641570   -0.003560
N       -0.032833    0.948232   -0.030755
Cl      -0.021645   -2.037848   -0.045624
Pd      -1.811572   -0.310352   -0.060759
H       -2.917693   -1.382732   -0.170688
C       -3.868487    0.385261    0.606698
C       -3.288401    1.284055   -0.278706
H       -3.749153    0.498787    1.681170
H       -4.652377   -0.290441    0.281795
H       -2.778891    2.165658    0.097512
H       -3.584553    1.301261   -1.324739

25
Pd-N-c_148, G=-1067.101851 a.u., freq(imag)=i102.61
C        2.600487   -1.937635   -0.055167
C        1.426274   -1.224556   -0.001954
C        1.385073    0.192969    0.000767
C        2.648720    0.869656   -0.045314
C        3.855927    0.126124   -0.103857
C        3.833508   -1.248789   -0.110709
H        2.580324   -3.022402   -0.052551
C        2.641226    2.286316   -0.026182
H        4.798013    0.664644   -0.140968
H        4.755531   -1.818656   -0.154675
C        1.445583    2.961314    0.039017
C        0.251265    2.217566    0.075147
H        3.585942    2.821530   -0.060199
H        1.400600    4.044346    0.060802
H       -0.696420    2.739972    0.126628
N        0.199197    0.889591    0.050968
Cl      -0.089007   -2.148046    0.083721
Pd      -1.702404   -0.298568    0.069118
H       -2.848862   -1.317484    0.182559
C       -3.741443    0.433704   -0.658575
C       -3.161591    1.329916    0.227358
H       -4.543848   -0.225385   -0.343734
H       -3.593781    0.528196   -1.731426
H       -3.480217    1.369080    1.266240
H       -2.638129    2.200438   -0.155331

25
Pd-N-c_149, G=-706.701804 a.u., freq(imag)=i104.15
C        3.790692   -1.424190    0.053816
C        2.469044   -1.869313    0.012869
C        1.328079   -1.081606   -0.010333
C        4.300757   -0.117291    0.074503
C        1.168805    0.297593   -0.001457
C        3.612204    1.093594    0.058924
C        2.228330    1.307650    0.023870
H        4.536100   -2.214971    0.069248
H        2.293835   -2.941081   -0.003315
H        5.384123   -0.042209    0.104148
H        4.224882    1.992423    0.076183
C        0.189439    2.245118   -0.027253
H       -0.635519    2.945682   -0.050498
C        1.544326    2.542702    0.006135
H        1.991681    3.527038    0.016519
N       -0.049062    0.900749   -0.029026
F        0.145686   -1.788055   -0.053306
Pd      -1.776635   -0.416672   -0.080220
H       -2.826226   -1.536192   -0.244437
C       -3.839859    0.072059    0.634658
C       -3.345851    1.043687   -0.240375
H       -3.710914    0.170194    1.709666
H       -4.598431   -0.632148    0.309719
H       -2.901018    1.954768    0.149527
H       -3.676858    1.070646   -1.275855

25
Pd-N-c_150, G=-706.734467 a.u., freq(imag)=i109.91
C        2.401667   -2.115768   -0.021164
C        1.292983   -1.317922    0.011445
C        1.336088    0.092001    0.000583
C        2.630262    0.698061   -0.042355
C        3.787729   -0.124018   -0.079057
C        3.675135   -1.496739   -0.069806
H        2.295098   -3.195151   -0.007952
C        2.679742    2.114660   -0.043638
H        4.764448    0.348694   -0.113138
H        4.561909   -2.120896   -0.097154
C        1.509904    2.839335   -0.001186
C        0.279437    2.153244    0.037611
H        3.643994    2.613894   -0.076431
H        1.513950    3.923578    0.001957
H       -0.648295    2.714362    0.071729
N        0.177135    0.829207    0.034880
F        0.043760   -1.909966    0.065882
Pd      -1.669281   -0.413836    0.076999
H       -2.768162   -1.479711    0.223447
C       -3.721498    0.171363   -0.633972
C       -3.186468    1.104869    0.254793
H       -4.502984   -0.512512   -0.319198
H       -3.587303    0.278315   -1.707524
H       -3.514893    1.130154    1.291231
H       -2.714499    2.006442   -0.125533

27
Pd-N-c_151, G=-662.798955 a.u., freq(imag)=i320.02
C        2.381620    1.939872    0.000015
C        1.174179    1.106159   -0.000022
C        3.607341    1.349377    0.000043
C        1.419455   -0.326320   -0.000023
C        2.725747   -0.930374   -0.000001
C        3.807460   -0.098688    0.000030
C        2.463216   -2.362539   -0.000014
H        3.195218   -3.158038   -0.000007
C        1.106104   -2.497145   -0.000037
H        4.494664    1.974894    0.000079
H        4.825602   -0.478663    0.000048
H        0.505813   -3.395440   -0.000055
N        0.468714   -1.232708   -0.000046
H        2.303298    3.019809    0.000042
C       -0.510301    2.847767   -0.000027
H       -1.137576    3.015839   -0.882546
H       -1.136504    3.016152    0.883204
H        0.308140    3.570818   -0.000658
N       -0.079805    1.460512   -0.000046
Pd      -1.429278   -0.315151    0.000011
H       -2.242076   -1.660237    0.000091
C       -3.722911   -0.629874    0.000068
C       -3.332834    0.711325   -0.000053
H       -4.038724   -1.111595    0.921089
H       -4.038783   -1.111760   -0.920846
H       -3.364542    1.281687    0.925381
H       -3.364571    1.281519   -0.925589

29
Pd-N-c_152, G=-701.727935 a.u., freq(imag)=i532.40
C       -3.671575    1.342904   -0.000110
C       -2.358167    1.753847   -0.000043
C       -1.143392    0.979319    0.000005
C       -4.267357    0.052402   -0.000135
C       -1.169014   -0.461325    0.000021
C       -3.632252   -1.167120   -0.000082
C       -2.240723   -1.411938    0.000001
H       -4.391337    2.161023   -0.000149
H       -5.354656    0.039938   -0.000196
H       -4.266859   -2.052518   -0.000100
C       -0.246287   -2.460974    0.000149
H        0.563158   -3.179461    0.000224
C       -1.608841   -2.690585    0.000083
H       -2.109689   -3.650158    0.000095
N        0.017646   -1.118473    0.000109
N        0.067355    1.536539    0.000060
C        0.205778    2.986567    0.000165
H       -0.251789    3.446525   -0.889036
H       -0.251887    3.446398    0.889380
H        1.264815    3.240733    0.000240
H       -2.220200    2.829390   -0.000035
Pd       1.662726    0.160080    0.000029
H        2.848547    1.246004   -0.000141
C        3.916469   -0.069541   -0.000273
C        3.224707   -1.297499   -0.000104
H        4.380060    0.288305    0.914826
H        4.379661    0.288278   -0.915583
H        3.137035   -1.865409    0.922353
H        3.136697   -1.865510   -0.922464

29
Pd-N-c_153, G=-701.745939 a.u., freq(imag)=i567.68
C       -2.284515    2.023969   -0.000010
C       -1.124321    1.217731    0.000003
C       -1.342574   -0.213980    0.000003
C       -2.659581   -0.773675    0.000000
C       -3.781501    0.088272   -0.000007
C       -3.568370    1.456712   -0.000014
H       -2.187421    3.103202   -0.000018
C       -2.752863   -2.188116    0.000002
H       -4.783010   -0.331028   -0.000010
H       -4.425649    2.126662   -0.000023
C       -1.613780   -2.964505    0.000005
C       -0.356736   -2.332931    0.000005
H       -3.737226   -2.650436    0.000001
H       -1.667247   -4.048604    0.000007
H        0.560797   -2.910549    0.000005
N       -0.232233   -1.008263    0.000004
N        0.151937    1.652904    0.000016
C        0.380528    3.084164    0.000007
H       -0.055357    3.574146    0.887497
H        1.452503    3.283807    0.000036
H       -0.055307    3.574128   -0.887517
Pd       1.561325    0.135642    0.000004
H        2.839502    1.104547    0.000014
C        3.803705   -0.253718   -0.000024
C        3.031095   -1.432251   -0.000011
H        4.292326    0.070331    0.914945
H        4.292324    0.070327   -0.914996
H        2.914200   -1.994278    0.923346
H        2.914172   -1.994283   -0.923361

33
Pd-N-c_154, G=-741.387494 a.u., freq(imag)=i166.64
C        3.753454   -1.200955   -0.000025
C        2.419055   -1.611684   -0.000014
C        1.247678   -0.844454    0.000000
C        4.309481    0.084639   -0.000024
C        1.183317    0.550023    0.000006
C        3.650245    1.309943   -0.000010
C        2.271733    1.542715    0.000003
H        4.475507   -2.014019   -0.000036
H        2.281481   -2.688355   -0.000016
H        5.395163    0.127205   -0.000033
H        4.278991    2.197882   -0.000011
N       -0.007282    1.205331    0.000016
C        0.260464    2.538765    0.000021
H       -0.548209    3.258201    0.000029
N       -0.054191   -1.550739    0.000016
C       -0.192255   -2.395471   -1.228713
H       -0.101793   -1.762107   -2.112889
H        0.570751   -3.182057   -1.264242
H       -1.179174   -2.859088   -1.218292
C       -0.192257   -2.395394    1.228800
H       -0.101807   -1.761972    2.112935
H       -1.179171   -2.859023    1.218402
H        0.570760   -3.181967    1.264383
C        1.625686    2.795524    0.000014
H        2.102719    3.765939    0.000015
Pd      -1.690241   -0.062028   -0.000012
H       -2.834053   -1.152298   -0.000036
C       -3.948244    0.342082   -0.000030
C       -3.174044    1.504027    0.000001
H       -4.394275   -0.022687    0.920142
H       -4.394252   -0.022650   -0.920229
H       -3.023564    2.054758    0.925238
H       -3.023539    2.054796   -0.925208

33
Pd-N-c_155, G=-741.426569 a.u., freq(imag)=i154.62
C        2.341714   -1.892192    0.000240
C        1.216044   -1.091884    0.000052
C        1.362986    0.321004   -0.000010
C        2.674590    0.890228    0.000090
C        3.805353    0.035016    0.000295
C        3.638952   -1.330616    0.000378
H        2.243920   -2.973024    0.000272
C        2.783440    2.303855   -0.000020
H        4.798428    0.474441    0.000383
H        4.501064   -1.989549    0.000535
C        1.645930    3.077105   -0.000216
C        0.389710    2.438271   -0.000273
H        3.769231    2.760487    0.000050
H        1.692852    4.160369   -0.000314
H       -0.520054    3.028040   -0.000402
N        0.243767    1.119360   -0.000166
N       -0.139438   -1.668008   -0.000179
C       -0.352787   -2.500705   -1.226157
H        0.348046   -3.343336   -1.254439
H       -1.373460   -2.885102   -1.216514
H       -0.207410   -1.881201   -2.112635
C       -0.353045   -2.501294    1.225349
H       -1.373727   -2.885654    1.215311
H        0.347739   -3.343973    1.253371
H       -0.207830   -1.882223    2.112155
Pd      -1.572951   -0.023902    0.000006
H       -2.804497   -1.006839    0.000169
C       -3.805088    0.566997    0.000472
C       -2.938546    1.658812    0.000243
H       -4.275332    0.235008    0.921123
H       -4.275780    0.234988   -0.919942
H       -2.746408    2.195032    0.926676
H       -2.746840    2.194976   -0.926314

23
Pd-N-c_156, G=-643.381474 a.u., freq(imag)=i485.85
C       -2.358250   -2.074791   -0.000006
C       -1.146249   -1.236891    0.000006
C       -3.577296   -1.475428   -0.000023
C       -1.384132    0.196934    0.000012
C       -2.677681    0.810103   -0.000013
C       -3.764942   -0.014137   -0.000029
C       -2.392105    2.243435   -0.000018
H       -3.111111    3.051283   -0.000037
C       -1.029988    2.358908    0.000002
H       -4.474152   -2.087421   -0.000035
H       -4.781448    0.370508   -0.000048
H       -0.418313    3.249436    0.000005
N       -0.414162    1.087351    0.000024
H       -2.240742   -3.153051   -0.000005
O        0.022616   -1.668401    0.000004
Pd       1.476146    0.094848    0.000031
H        2.435430    1.336607    0.000083
C        3.790500    0.281171   -0.000132
C        3.299081   -1.030820   -0.000011
H        4.151143    0.730805    0.921443
H        4.150989    0.730724   -0.921807
H        3.275110   -1.603457    0.924917
H        3.274952   -1.603572   -0.924863

25
Pd-N-c_157, G=-682.334207 a.u., freq(imag)=i398.05
C        3.614998   -1.546575   -0.000062
C        2.292961   -1.929317   -0.000064
C        1.109671   -1.118365   -0.000045
C        4.223965   -0.261916   -0.000010
C        1.147528    0.308906   -0.000102
C        3.615646    0.973638    0.000041
C        2.230351    1.251585    0.000013
H        4.323435   -2.373898   -0.000081
H        2.080068   -2.995330   -0.000066
H        5.311431   -0.265322    0.000007
H        4.272413    1.842504    0.000108
C        0.238727    2.306255   -0.000002
H       -0.561330    3.035876   -0.000014
C        1.607859    2.529465    0.000079
H        2.110314    3.488161    0.000158
O       -0.034401   -1.709789    0.000019
N       -0.041227    0.972522   -0.000138
Pd      -1.667199   -0.362423    0.000082
H       -2.748707   -1.527803    0.000296
C       -3.908970   -0.192212   -0.000134
C       -3.254152    1.052626   -0.000162
H       -4.347346   -0.575581    0.916428
H       -4.347095   -0.575785   -0.916730
H       -3.174983    1.622457    0.922080
H       -3.174731    1.622302   -0.922477

25
Pd-N-c_158, G=-682.352836 a.u., freq(imag)=i466.61
C        2.233358   -2.175555   -0.000008
C        1.089134   -1.363434   -0.000018
C        1.307490    0.061075   -0.000017
C        2.624351    0.620854    0.000007
C        3.739548   -0.248413    0.000017
C        3.523323   -1.617167    0.000008
H        2.095618   -3.252299   -0.000010
C        2.715784    2.035950    0.000021
H        4.743717    0.165064    0.000033
H        4.378425   -2.289321    0.000016
C        1.573771    2.807269    0.000012
C        0.314688    2.172373   -0.000015
H        3.698131    2.502595    0.000040
H        1.623475    3.891418    0.000023
H       -0.602192    2.752442   -0.000029
N        0.189012    0.851448   -0.000031
O       -0.124983   -1.847426   -0.000027
Pd      -1.573114   -0.359716    0.000005
H       -2.757499   -1.419913    0.000028
C       -3.812060   -0.049003    0.000069
C       -3.081372    1.153203   -0.000060
H       -4.276749   -0.401607    0.916308
H       -4.276849   -0.401764   -0.916058
H       -2.977036    1.718424    0.923033
H       -2.977098    1.718264   -0.923258

29
Pd-N-c_159, G=-721.967366 a.u., freq(imag)=i94.88
C       -3.774369    1.213436   -0.066824
C       -2.457581    1.674347   -0.032012
C       -1.271463    0.932987    0.000884
C       -4.293655   -0.087502   -0.073398
C       -1.153480   -0.467728    0.003307
C       -3.596044   -1.289078   -0.047341
C       -2.209834   -1.478228   -0.012451
H       -4.519938    2.004508   -0.091063
H       -5.377023   -0.161417   -0.101010
H       -4.194663   -2.197499   -0.055623
O       -0.050938    1.576824    0.037104
N        0.057130   -1.082957    0.033121
C       -0.177667   -2.428457    0.041827
H        0.646793   -3.128899    0.069118
C       -1.530285   -2.718648    0.013811
H       -1.985541   -3.699399    0.012448
C        0.024563    3.026943    0.083813
H       -0.482704    3.397227    0.977801
H        1.085652    3.256176    0.133583
H       -0.410189    3.451872   -0.824025
H       -2.357168    2.752516   -0.032212
Pd       1.744611    0.241078    0.046049
H        2.799006    1.376649    0.129396
C        3.833004   -0.346813   -0.562563
C        3.255060   -1.291777    0.279714
H        4.586644    0.339518   -0.192628
H        3.762138   -0.441116   -1.643036
H        3.520073   -1.328565    1.333570
H        2.792916   -2.181937   -0.135854

29
Pd-N-c_160, G=-721.950738 a.u., freq(imag)=i105.63
C        3.855862   -0.688598    0.102302
C        2.506555   -1.149760    0.019793
C        1.336100   -0.402353   -0.024196
C        4.260953    0.612845    0.144975
C        1.005496    1.002452   -0.021014
C        3.445074    1.789373    0.118273
C        2.089039    1.965964    0.046583
H        4.619459   -1.461127    0.131249
H        5.330574    0.792086    0.206765
H        4.011491    2.716837    0.166085
O        0.269067   -1.273667   -0.106055
N       -0.269888    1.343320   -0.084853
H        1.769926    3.000790    0.050941
C       -0.616443    2.763384   -0.143784
H       -1.687581    2.868851   -0.305671
H       -0.363672    3.283696    0.789729
H       -0.112171    3.272524   -0.974629
C        0.759399   -2.566405   -0.111694
C        2.105442   -2.537101   -0.036903
H        2.766989   -3.391983   -0.023888
H        0.016169   -3.345225   -0.173959
Pd      -1.714659   -0.316386   -0.074019
H       -2.509205   -1.638170   -0.194408
C       -3.824305   -0.252664    0.724029
C       -3.570351    0.789336   -0.163935
H       -3.677584   -0.124544    1.793508
H       -4.419510   -1.109014    0.425957
H       -3.317744    1.773568    0.217063
H       -3.933094    0.742723   -1.188045

29
Pd-N-c_161, G=-722.001991 a.u., freq(imag)=i104.23
C        2.388739   -1.939501    0.054936
C        1.251103   -1.164133    0.003576
C        1.337573    0.257720   -0.000239
C        2.631749    0.861305    0.039974
C        3.789909    0.042996    0.094122
C        3.663787   -1.325011    0.102907
H        2.328808   -3.020620    0.058474
C        2.694544    2.276769    0.021465
H        4.767543    0.513484    0.127221
H        4.544659   -1.957218    0.144323
C        1.534081    3.013786   -0.036885
C        0.300250    2.336537   -0.069643
H        3.664599    2.764871    0.051619
H        1.548073    4.097817   -0.056281
H       -0.622559    2.903590   -0.116110
N        0.190502    1.013290   -0.047267
C       -0.188863   -3.127925   -0.114909
H        0.210779   -3.579895    0.796647
H       -1.258311   -3.307062   -0.187085
H        0.321263   -3.516571   -1.000066
O       -0.031405   -1.688657   -0.055495
Pd      -1.639605   -0.214156   -0.049435
H       -2.760701   -1.273447   -0.124081
C       -3.701661    0.474737    0.594993
C       -3.091574    1.386499   -0.258012
H       -3.606973    0.564947    1.674020
H       -4.489699   -0.180511    0.239768
H       -2.594217    2.259028    0.154229
H       -3.371512    1.436303   -1.307540

27
Pd-N-c_162, G=-949.410982 a.u., freq(imag)=i274.84
C        2.738960    1.650740   -0.000036
C        1.450406    0.995083   -0.000010
C        3.890027    0.910319   -0.000038
C        1.466827   -0.448036    0.000001
C        2.688125   -1.214579   -0.000000
C        3.880196   -0.534139   -0.000020
C        2.264027   -2.597266    0.000018
H        2.897120   -3.473417    0.000022
C        0.896917   -2.571881    0.000028
H        4.850296    1.415997   -0.000053
H        4.830438   -1.061687   -0.000025
H        0.200656   -3.397961    0.000043
N        0.408918   -1.254444    0.000015
H        2.793410    2.733774   -0.000040
C       -0.148823    3.474380    0.000005
H        0.857161    3.899568   -0.000637
H       -0.690585    3.827083   -0.885098
H       -0.689492    3.827153    0.885753
P       -0.130119    1.639383    0.000039
Pd      -1.510006   -0.378658    0.000009
H       -2.194193   -1.804643   -0.000081
C       -3.792526   -0.836172   -0.000088
C       -3.507656    0.528323    0.000004
H       -4.059318   -1.344413    0.921944
H       -4.059261   -1.344298   -0.922200
H       -3.572766    1.095363    0.925291
H       -3.572718    1.095477   -0.925217

33
Pd-N-c_163, G=-1028.037209 a.u., freq(imag)=i600.92
C       -3.926914    0.976378    0.000301
C       -2.611906    1.450115    0.000203
C       -1.405366    0.737857    0.000055
C       -4.409961   -0.338014    0.000251
C       -1.262479   -0.653795   -0.000033
C       -3.688735   -1.529628    0.000087
C       -2.301630   -1.701947   -0.000045
H       -4.691857    1.749563    0.000425
H       -2.526582    2.534272    0.000250
H       -5.491848   -0.440509    0.000343
H       -4.275793   -2.445847    0.000062
N       -0.038002   -1.259465   -0.000166
C       -0.250458   -2.604359   -0.000273
H        0.589289   -3.286850   -0.000391
C        0.119142    2.783277   -1.457180
H        0.072828    2.192201   -2.375906
H       -0.749636    3.447486   -1.408541
H        1.027973    3.392594   -1.485214
C        0.119309    2.783692    1.456638
H        0.072997    2.192882    2.375535
H        1.028199    3.392932    1.484444
H       -0.749404    3.447976    1.407867
C       -1.601762   -2.924152   -0.000207
H       -2.032931   -3.915870   -0.000263
P        0.213181    1.659684   -0.000114
Pd       1.743651   -0.103670    0.000009
H        3.073033    0.805804    0.000303
C        4.033310   -0.532969    0.000326
C        3.237017   -1.691411    0.000255
H        4.516584   -0.211048    0.919211
H        4.516898   -0.211120   -0.918422
H        3.091447   -2.242431    0.926030
H        3.091733   -2.242493   -0.925530

33
Pd-N-c_164, G=-1028.075559 a.u., freq(imag)=i613.55
C        2.547254    1.739922    0.000161
C        1.378920    0.996196    0.000050
C        1.456331   -0.428192    0.000005
C        2.741482   -1.056777    0.000051
C        3.910667   -0.251991    0.000170
C        3.817491    1.120825    0.000230
H        2.499296    2.825717    0.000194
C        2.800903   -2.472604   -0.000027
H        4.880580   -0.741192    0.000211
H        4.713421    1.733215    0.000322
C        1.635242   -3.201151   -0.000148
C        0.406100   -2.513350   -0.000170
H        3.769483   -2.964925    0.000005
H        1.638193   -4.285442   -0.000218
H       -0.523403   -3.070131   -0.000254
N        0.302304   -1.187965   -0.000090
C       -0.335170    2.881060   -1.456207
H       -0.233290    2.298601   -2.375832
H       -1.299591    3.397968   -1.477533
H        0.465270    3.626726   -1.411144
P       -0.290344    1.754819   -0.000089
C       -0.335300    2.881346    1.455803
H        0.465149    3.626997    1.410678
H       -1.299718    3.398269    1.476924
H       -0.233524    2.299067    2.375554
Pd      -1.610793   -0.163865    0.000002
H       -3.016354    0.621811    0.000117
C       -3.873972   -0.756258    0.000353
C       -2.998445   -1.856004    0.000059
H       -4.380530   -0.470748   -0.918348
H       -4.380162   -0.470950    0.919322
H       -2.819345   -2.395815   -0.926802
H       -2.818991   -2.396051    0.926712

23
Pd-N-c_165, G=-966.362230 a.u., freq(imag)=i306.15
C       -2.627301   -1.872151    0.000222
C       -1.353007   -1.160031   -0.000016
C       -3.800645   -1.177651    0.000358
C       -1.437092    0.266287   -0.000053
C       -2.673429    0.989481    0.000071
C       -3.843895    0.279370    0.000274
C       -2.283438    2.390422   -0.000072
H       -2.939080    3.250663   -0.000044
C       -0.909828    2.401425   -0.000242
H       -4.743677   -1.714779    0.000533
H       -4.812566    0.772231    0.000381
H       -0.236201    3.245873   -0.000374
N       -0.398314    1.103033   -0.000246
H       -2.615013   -2.956799    0.000282
S        0.135310   -1.925266   -0.000322
Pd       1.497767    0.195424   -0.000108
H        2.287322    1.561031    0.000388
C        3.800473    0.508318    0.000857
C        3.412419   -0.832572    0.000039
H        4.107395    0.992909    0.923337
H        4.108191    0.993987   -0.920790
H        3.431687   -1.404987    0.924759
H        3.432394   -1.404007   -0.925272

25
Pd-N-c_166, G=-1005.319023 a.u., freq(imag)=i592.50
C       -3.848547   -1.287735   -0.000039
C       -2.549963   -1.761824   -0.000004
C       -1.313485   -1.058885    0.000047
C       -4.353340    0.032982   -0.000062
C       -1.211003    0.354403    0.000082
C       -3.639951    1.213804   -0.000053
C       -2.241339    1.377683    0.000001
H       -4.611808   -2.064248   -0.000066
H       -2.446109   -2.844032   -0.000019
H       -5.437162    0.121790   -0.000099
H       -4.220103    2.135416   -0.000089
C       -0.195591    2.304838    0.000114
H        0.646989    2.984138    0.000174
C       -1.546914    2.612694    0.000017
H       -1.991814    3.599138   -0.000022
N        0.009850    0.958332    0.000168
S        0.135948   -2.018973    0.000050
Pd       1.729367   -0.241482   -0.000042
H        2.976189   -1.256223   -0.000220
C        3.986980    0.075637    0.000173
C        3.257737    1.281451   -0.000213
H        4.462279   -0.265354   -0.915579
H        4.461922   -0.265005    0.916243
H        3.148720    1.843544   -0.923960
H        3.148405    1.843983    0.923229

25
Pd-N-c_167, G=-1005.343669 a.u., freq(imag)=i618.28
C       -2.525284   -1.985652   -0.000150
C       -1.319026   -1.286486    0.000015
C       -1.383711    0.144551    0.000023
C       -2.654179    0.811788   -0.000094
C       -3.847227    0.049341   -0.000262
C       -3.769965   -1.328182   -0.000292
H       -2.494799   -3.071216   -0.000161
C       -2.658998    2.227901   -0.000028
H       -4.804657    0.562509   -0.000362
H       -4.679748   -1.922838   -0.000422
C       -1.471390    2.921753    0.000151
C       -0.264450    2.196304    0.000243
H       -3.611716    2.752062   -0.000114
H       -1.442979    4.006397    0.000217
H        0.686844    2.715507    0.000376
N       -0.214347    0.868970    0.000166
S        0.215178   -2.144416    0.000251
Pd       1.617464   -0.236662    0.000121
H        2.926528   -1.166413   -0.000025
C        3.868367    0.176748   -0.000749
C        3.094563    1.354724   -0.000197
H        4.358698   -0.142600   -0.916704
H        4.359760   -0.142809    0.914563
H        2.971628    1.913645   -0.924570
H        2.972472    1.913330    0.924481

29
Pd-N-c_168, G=-1044.966514 a.u., freq(imag)=i227.45
C       -3.899928   -1.094190   -0.232651
C       -2.588405   -1.569211   -0.305725
C       -1.386932   -0.859573   -0.196672
C       -4.377683    0.210139   -0.056259
C       -1.221728    0.516565   -0.021689
C       -3.650322    1.388993    0.089063
C       -2.262458    1.554867    0.102866
H       -4.666107   -1.858042   -0.341473
H       -2.492814   -2.637654   -0.481150
H       -5.458975    0.315785   -0.038637
H       -4.232309    2.300763    0.206594
C       -0.209531    2.446245    0.222745
H        0.630883    3.122191    0.310848
C       -1.559092    2.766521    0.256867
H       -1.989527    3.750783    0.380482
N        0.000673    1.109561    0.058693
S        0.134859   -1.838643   -0.381598
C        0.119422   -2.827971    1.172135
H        1.034051   -3.424685    1.156198
H        0.109965   -2.176018    2.045975
H       -0.747776   -3.491056    1.167856
Pd       1.753161   -0.091738   -0.101859
H        2.962575   -1.101208   -0.225110
C        4.016683    0.410570   -0.083979
C        3.196132    1.526039    0.081734
H        4.445901    0.181189   -1.054799
H        4.501386   -0.048276    0.772633
H        2.994345    2.179463   -0.763512
H        3.043573    1.944110    1.073687

29
Pd-N-c_169, G=-1045.004140 a.u., freq(imag)=i232.80
C       -2.544930   -1.813219   -0.385244
C       -1.371374   -1.101139   -0.223251
C       -1.400678    0.309572   -0.035978
C       -2.674760    0.960086    0.015453
C       -3.861400    0.195176   -0.132065
C       -3.799207   -1.164551   -0.331745
H       -2.505136   -2.884664   -0.558990
C       -2.701413    2.363289    0.210991
H       -4.819159    0.705826   -0.092380
H       -4.706566   -1.746373   -0.455991
C       -1.520204    3.054869    0.341380
C       -0.307285    2.343526    0.267872
H       -3.658332    2.875880    0.254394
H       -1.500015    4.128250    0.493206
H        0.633262    2.873617    0.360423
N       -0.232461    1.028995    0.084263
S        0.199780   -1.976543   -0.298122
C        0.253305   -2.784721    1.358089
H       -0.559285   -3.511491    1.417431
H        1.213105   -3.302690    1.417978
H        0.171786   -2.045510    2.155451
Pd       1.634546   -0.078180   -0.116547
H        2.900318   -1.002917   -0.277689
C        3.880091    0.549580   -0.200962
C        3.007072    1.618251   -0.010274
H        4.276755    0.329595   -1.187863
H        4.424040    0.125446    0.638015
H        2.736619    2.250276   -0.852933
H        2.878929    2.038454    0.984628

23
Pd-N-c_170, G=-1028.598162 a.u., freq(imag)=i77.44
C        2.891304   -1.512134   -0.058501
C        1.602259   -1.017693   -0.016318
C        1.327456    0.344691   -0.003574
C        2.410282    1.280601   -0.029120
C        3.728718    0.791104   -0.076435
C        3.955492   -0.581449   -0.092263
H        4.570261    1.479040   -0.097478
H        4.972725   -0.961006   -0.128080
C        0.419350    2.328210    0.059014
H       -0.372998    3.065335    0.107863
N        0.117715    0.983572    0.047698
C        1.780184    2.563992    0.011411
H        2.265380    3.531223    0.010871
H        3.083259   -2.579656   -0.064858
Cl       0.169998   -2.109169    0.042083
Pd      -1.561168   -0.305317    0.071531
H       -2.653578   -1.420108    0.195366
C       -3.589797    0.406960   -0.546907
C       -2.912117    1.388050    0.167657
H       -4.380200   -0.172075   -0.083497
H       -3.553705    0.381019   -1.632513
H       -3.135526    1.565263    1.216440
H       -2.374654    2.172403   -0.353626

23
Pd-N-c_171, G=-668.225356 a.u., freq(imag)=i85.03
C        2.709690   -1.732019   -0.069161
C        1.467900   -1.146627   -0.002300
C        1.290665    0.227309    0.010164
C        2.418747    1.095511   -0.044310
C        3.703089    0.515893   -0.118494
C        3.833382   -0.868907   -0.133429
H        4.590377    1.142535   -0.159618
H        4.822329   -1.314634   -0.191391
C        0.484859    2.254068    0.091105
H       -0.268856    3.030013    0.156096
N        0.114844    0.928211    0.097103
C        1.857372    2.412588    0.006979
H        2.392530    3.353034   -0.008481
H        2.818866   -2.811007   -0.072138
F        0.290894   -1.909149    0.073364
Pd      -1.508900   -0.393448    0.112028
H       -2.560934   -1.547565    0.274706
C       -3.547369    0.073210   -0.601281
C       -2.938028    1.179649    0.003583
H       -4.330730   -0.471942   -0.087344
H       -3.500759   -0.068480   -1.677470
H       -3.207441    1.469799    1.015972
H       -2.449755    1.937645   -0.600744

31
Pd-N-c_172, G=-702.904944 a.u., freq(imag)=i621.29
C        2.422148    1.760372    0.000149
C        1.283814    0.961249   -0.000031
C        1.440001   -0.421293   -0.000133
C        2.715342   -1.059434    0.000041
C        3.856378   -0.234104    0.000218
C        3.698412    1.150059    0.000257
H        2.349488    2.844800    0.000224
H        4.855244   -0.664521    0.000349
H        4.578545    1.787910    0.000401
C        1.037453   -2.569729   -0.000109
H        0.438680   -3.472371   -0.000166
C       -0.376930    2.262152    1.216427
H       -1.423784    2.578253    1.221372
H       -0.177904    1.651745    2.099099
H        0.263590    3.153850    1.247485
N        0.427779   -1.338544   -0.000264
N       -0.109062    1.454078   -0.000110
C       -0.376884    2.261720   -1.216953
H       -1.423730    2.577849   -1.222047
H        0.263674    3.153381   -1.248306
H       -0.177849    1.650987   -2.099397
C        2.419871   -2.459840    0.000048
H        3.125411   -3.280589    0.000153
Pd      -1.405536   -0.399455   -0.000030
H       -2.249675   -1.755425   -0.000398
C       -3.631242   -0.862057    0.000397
C       -3.346870    0.519894    0.000303
H       -3.967721   -1.342150    0.915750
H       -3.967927   -1.342251   -0.914818
H       -3.455580    1.085394    0.922709
H       -3.455787    1.085379   -0.922087

25
Pd-N-c_173, G=-682.334207 a.u., freq(imag)=i398.04
C        3.615002   -1.546572   -0.000063
C        2.292966   -1.929316   -0.000061
C        1.109674   -1.118366   -0.000041
C        4.223967   -0.261911   -0.000017
C        1.147528    0.308906   -0.000098
C        3.615645    0.973642    0.000034
C        2.230349    1.251586    0.000011
H        4.323441   -2.373893   -0.000083
H        2.080075   -2.995329   -0.000061
H        5.311433   -0.265315   -0.000003
H        4.272410    1.842508    0.000097
C        0.238725    2.306253    0.000001
H       -0.561333    3.035872   -0.000007
C        1.607856    2.529465    0.000077
H        2.110310    3.488162    0.000152
O       -0.034397   -1.709792    0.000026
N       -0.041228    0.972519   -0.000130
Pd      -1.667202   -0.362426    0.000083
H       -2.748711   -1.527803    0.000292
C       -3.908971   -0.192205   -0.000155
C       -3.254149    1.052630   -0.000153
H       -4.347357   -0.575592    0.916394
H       -4.347078   -0.575765   -0.916765
H       -3.174986    1.622443    0.922100
H       -3.174711    1.622322   -0.922456

27
Pd-N-c_174, G=-683.484168 a.u., freq(imag)=i67.08
C       -2.712135    1.473804    0.059764
C       -1.440026    0.929938    0.032409
C       -1.271783   -0.453012    0.014098
C       -2.377616   -1.345235    0.021359
C       -3.676115   -0.790805    0.054844
C       -3.823457    0.589534    0.073990
H       -4.554616   -1.431243    0.061217
H       -4.820057    1.022214    0.098022
C       -0.416235   -2.460328   -0.053582
H        0.354840   -3.220815   -0.095898
N       -0.079287   -1.127067   -0.031009
O       -0.225395    1.641820    0.017744
C       -1.788400   -2.649262   -0.021135
H       -2.302733   -3.601502   -0.030538
C       -0.280008    3.065285   -0.111679
H        0.751118    3.412555   -0.142118
H       -0.800945    3.340062   -1.035276
H       -0.797527    3.499205    0.750582
H       -2.877314    2.545442    0.071404
Pd       1.503780    0.254367   -0.039539
H        2.522002    1.452417   -0.115809
C        3.598918   -0.338064    0.410392
C        2.894847   -1.384153   -0.179123
H        3.684012   -0.260419    1.490500
H        4.312344    0.241002   -0.164482
H        2.445057   -2.158973    0.432514
H        3.020161   -1.612099   -1.234255

27
Pd-N-c_175, G=-683.465669 a.u., freq(imag)=i126.07
C        2.784154   -0.774430    0.088823
C        1.491330   -0.283114   -0.032797
C        1.074819    1.060082   -0.042031
C        2.156743    1.959042    0.131240
C        3.481950    1.500867    0.269615
C        3.833946    0.153170    0.252783
H        1.967852    3.026813    0.148079
H        4.264585    2.245481    0.396484
H        4.864860   -0.165398    0.367203
C       -0.618655    2.735600   -0.302565
H       -1.670873    2.833328   -0.580878
H       -0.473318    3.256018    0.661337
H       -0.029882    3.283967   -1.055752
C        1.332095   -2.492215   -0.143405
H        0.763206   -3.402960   -0.244555
N       -0.247154    1.336919   -0.257740
O        0.586342   -1.323151   -0.171704
C        2.648571   -2.217256    0.013109
H        3.440255   -2.952129    0.070660
Pd      -1.479710   -0.349561   -0.131179
H       -2.239601   -1.731464   -0.320868
C       -3.540282   -0.614884    0.657569
C       -3.239345    0.723234    0.355927
H       -3.433961   -0.993061    1.670171
H       -4.205326   -1.181604    0.015072
H       -2.938760    1.407638    1.143666
H       -3.634971    1.179394   -0.548207

31
Pd-N-c_176, G=-989.551750 a.u., freq(imag)=i511.13
C        2.666159    1.611270   -0.000026
C        1.465036    0.896429   -0.000007
C        1.527243   -0.505011    0.000003
C        2.764235   -1.222766   -0.000005
C        3.953237   -0.473681   -0.000025
C        3.894967    0.921374   -0.000036
H        2.665030    2.699142   -0.000034
H        4.920206   -0.972250   -0.000031
H        4.819254    1.493478   -0.000052
C        1.011049   -2.635816    0.000033
H        0.361322   -3.501765    0.000051
C       -0.406258    2.653574    1.445170
H       -1.409026    3.093371    1.462873
H       -0.255984    2.085161    2.367108
H        0.335264    3.458503    1.400381
N        0.465960   -1.371455    0.000027
C       -0.406293    2.653569   -1.445146
H       -1.409058    3.093372   -1.462823
H        0.335236    3.458495   -1.400381
H       -0.256048    2.085153   -2.367087
C        2.394597   -2.604522    0.000015
H        3.054747   -3.462142    0.000018
P       -0.235936    1.513437    0.000012
Pd      -1.444099   -0.562302    0.000006
H       -2.128865   -2.026081   -0.000035
C       -3.647101   -1.109646   -0.000092
C       -3.436684    0.281942    0.000032
H       -3.939001   -1.613687    0.916310
H       -3.938921   -1.613528   -0.916607
H       -3.564727    0.843428    0.921545
H       -3.564691    0.843590   -0.921386

25
Pd-N-c_177, G=-1005.319023 a.u., freq(imag)=i592.50
C       -3.848547   -1.287735   -0.000038
C       -2.549964   -1.761824   -0.000006
C       -1.313485   -1.058885    0.000044
C       -4.353340    0.032982   -0.000058
C       -1.211003    0.354403    0.000079
C       -3.639950    1.213804   -0.000049
C       -2.241339    1.377683    0.000002
H       -4.611808   -2.064247   -0.000064
H       -2.446110   -2.844031   -0.000022
H       -5.437162    0.121790   -0.000093
H       -4.220102    2.135417   -0.000083
C       -0.195590    2.304838    0.000110
H        0.646989    2.984138    0.000167
C       -1.546914    2.612694    0.000017
H       -1.991813    3.599138   -0.000019
N        0.009850    0.958332    0.000161
S        0.135948   -2.018973    0.000046
Pd       1.729367   -0.241483   -0.000040
H        2.976189   -1.256224   -0.000209
C        3.986979    0.075638    0.000177
C        3.257736    1.281452   -0.000218
H        4.462279   -0.265360   -0.915571
H        4.461920   -0.264996    0.916251
H        3.148719    1.843538   -0.923969
H        3.148402    1.843991    0.923220

27
Pd-N-c_178, G=-1006.490678 a.u., freq(imag)=i503.87
C       -2.866861   -1.358041   -0.370855
C       -1.567526   -0.875152   -0.240278
C       -1.358001    0.488674   -0.017998
C       -2.448595    1.406551    0.098031
C       -3.754709    0.899112   -0.019331
C       -3.950439   -0.462283   -0.250056
H       -4.613773    1.561258    0.062226
H       -4.961349   -0.848943   -0.347724
C       -0.468785    2.458338    0.311004
H        0.322693    3.186358    0.442440
N       -0.159343    1.131941    0.110966
C       -1.834781    2.680641    0.314911
H       -2.329610    3.633037    0.453917
H       -3.048608   -2.411521   -0.565326
S       -0.092301   -1.892377   -0.376965
C       -0.068197   -2.735144    1.260025
H        0.857605   -3.312772    1.318660
H       -0.106698   -1.998900    2.063971
H       -0.927131   -3.407131    1.319770
Pd       1.526658   -0.075545   -0.114912
H        2.780630   -1.066635   -0.292844
C        3.754435    0.370710   -0.134486
C        2.951805    1.507159    0.076239
H        4.194009    0.191555   -1.111399
H        4.282148   -0.081086    0.700485
H        2.750934    2.189752   -0.744815
H        2.835020    1.911160    1.078061

31
Pd-N-c_179, G=-723.145727 a.u., freq(imag)=i89.92
C        2.792040   -0.929438    0.009483
C        1.512756   -0.367018    0.005693
C        1.226430    0.987670    0.016881
C        2.337914    1.836078    0.037672
C        3.643554    1.312074    0.044681
C        3.891631   -0.059955    0.030368
H        2.203780    2.913067    0.048420
H        4.479728    2.003680    0.060922
H        4.907934   -0.439879    0.034402
C       -0.440124    2.272313   -1.195145
H       -1.491905    2.565912   -1.203740
H        0.175136    3.179689   -1.189226
H       -0.217774    1.696980   -2.095960
C        1.254166   -2.581674   -0.031202
H        0.630622   -3.461056   -0.050989
N       -0.173425    1.430318    0.007899
C       -0.472587    2.198153    1.251703
H        0.144091    3.102427    1.317634
H       -1.523585    2.496732    1.249879
H       -0.276440    1.569103    2.122266
O        0.556910   -1.363125   -0.017498
C        2.585186   -2.364941   -0.014321
H        3.345466   -3.133669   -0.018467
Pd      -1.450895   -0.501028   -0.049648
H       -2.120479   -1.887633   -0.141393
C       -3.665309   -0.596724    0.464010
C       -3.356224    0.515893   -0.308082
H       -3.677616   -0.543693    1.549580
H       -4.149874   -1.462138    0.024026
H       -3.215122    1.483219    0.165031
H       -3.570702    0.522756   -1.374312

25
Pd-N-c_180, G=-702.558397 a.u., freq(imag)=i400.31
C       -3.583869   -1.681590    0.000257
C       -2.243848   -1.979015   -0.000123
C       -1.102919   -1.100528   -0.000296
C       -4.273973   -0.430734    0.000558
C       -1.277584    0.321320   -0.000173
C       -3.753155    0.836623    0.000492
C       -2.372768    1.183697    0.000119
H       -4.238994   -2.549658    0.000342
H       -1.961504   -3.028356   -0.000313
H       -5.357957   -0.504666    0.000861
H       -4.452675    1.668169    0.000739
C       -0.479003    2.397253   -0.000378
H        0.336296    3.104037   -0.000612
C       -1.825365    2.518614   -0.000020
H       -2.386936    3.442413    0.000122
O        0.063984   -1.605636   -0.000653
O       -0.117407    1.068657   -0.000476
Pd       1.747807   -0.323759   -0.000149
H        2.796544   -1.465515    0.000207
C        4.063054   -0.263908    0.001276
C        3.451551    0.993177    0.000176
H        4.457220   -0.683913   -0.920370
H        4.455723   -0.683034    0.923959
H        3.384555    1.559377   -0.926798
H        3.383283    1.560432    0.926410

23
Pd-N-c_181, G=-664.076123 a.u., freq(imag)=i639.96
C        0.861475    2.355669    0.000107
C        2.214395    2.306574   -0.000035
C        2.602036    0.907427   -0.000054
C        1.402719    0.203020    0.000092
C        3.797950    0.165752   -0.000194
C        1.218610   -1.186257    0.000101
C        2.439399   -1.895926   -0.000049
C        3.677108   -1.225472   -0.000186
H        4.769708    0.648705   -0.000314
H        0.144450    3.161728    0.000177
H        2.870027    3.167156   -0.000117
H        4.582425   -1.828217   -0.000296
O        0.319124    1.077245    0.000195
O        0.015630   -1.729353    0.000255
H        2.402441   -2.981265   -0.000051
Pd      -1.480992   -0.278977    0.000053
H       -2.654139   -1.343402   -0.000118
C       -3.759439   -0.192165   -0.000382
C       -3.135811    1.074008   -0.000107
H       -4.205175   -0.571393    0.915909
H       -4.204830   -0.571168   -0.916938
H       -3.084145    1.645816    0.923633
H       -3.083822    1.646052   -0.923682

23
Pd-N-c_182, G=-1048.831670 a.u., freq(imag)=i108.28
C       -1.002989    2.410862   -0.052282
C       -2.348355    2.355311   -0.018070
C       -2.726190    0.955529    0.013303
C       -1.521798    0.244364   -0.004874
C       -3.928882    0.234673    0.052060
C       -1.458845   -1.137183    0.011013
C       -2.647443   -1.855131    0.048618
C       -3.870002   -1.157443    0.069574
H       -4.884793    0.747450    0.067480
H       -0.279043    3.209052   -0.083977
H       -3.012296    3.208698   -0.015880
H       -4.789907   -1.732065    0.099541
O       -0.451072    1.114781   -0.044625
H       -2.630899   -2.939425    0.061330
Cl       0.123532   -1.936576   -0.023615
Pd       1.581697    0.243277   -0.037494
H        2.301873    1.593560   -0.105212
C        3.838154    0.394529    0.390287
C        3.477771   -0.821329   -0.178672
H        3.895301    0.515943    1.468685
H        4.317437    1.164056   -0.208332
H        3.320568   -1.694029    0.451704
H        3.643691   -1.005521   -1.237894

23
Pd-N-c_183, G=-688.463591 a.u., freq(imag)=i118.05
C       -1.102246    2.354837   -0.021389
C       -2.441071    2.193706   -0.005481
C       -2.713527    0.767706    0.008413
C       -1.456513    0.162588   -0.000261
C       -3.847051   -0.062128    0.025464
C       -1.278919   -1.204966    0.005559
C       -2.380653   -2.036031    0.021796
C       -3.661838   -1.444071    0.032166
H       -4.846681    0.358882    0.032857
H       -0.443189    3.208029   -0.035595
H       -3.166681    2.995381   -0.003952
H       -4.528175   -2.097010    0.045255
O       -0.450722    1.105703   -0.018212
H       -2.255019   -3.113137    0.026153
F        0.021833   -1.681615   -0.007309
Pd       1.552691    0.144358   -0.022314
H        2.411733    1.408121   -0.051712
C        3.862133    0.167396    0.212626
C        3.334184   -1.077857   -0.112634
H        4.054709    0.440496    1.246619
H        4.334345    0.783140   -0.548379
H        3.156608   -1.818408    0.665621
H        3.380816   -1.444135   -1.136485

27
Pd-N-c_184, G=-703.728291 a.u., freq(imag)=i100.39
C        1.134480   -2.506724    0.096877
C        2.471040   -2.340334    0.028232
C        2.734021   -0.914220   -0.027599
C        1.480364   -0.309010    0.013524
C        3.867061   -0.086654   -0.102840
C        1.256343    1.059940   -0.013332
C        2.382544    1.874438   -0.087032
C        3.666790    1.289666   -0.131088
H        4.867453   -0.504124   -0.137345
H        0.480632   -3.361952    0.155895
H        3.201072   -3.137850    0.018932
H        4.525244    1.950969   -0.189336
O        0.481815   -1.261997    0.091101
O       -0.071739    1.467500    0.037366
H        2.291525    2.953720   -0.112889
C       -0.321152    2.885544    0.137709
H        0.179721    3.289538    1.021673
H        0.026522    3.391213   -0.767378
H       -1.398673    3.001330    0.238802
Pd      -1.512653   -0.343641    0.044803
H       -2.264048   -1.671014    0.135281
C       -3.758792   -0.468627   -0.436769
C       -3.376681    0.763475    0.079764
H       -4.273771   -1.194410    0.186033
H       -3.792791   -0.643242   -1.508683
H       -3.575333    1.009841    1.120614
H       -3.182229    1.594483   -0.594946

29
Pd-N-c_185, G=-1008.561249 a.u., freq(imag)=i633.79
C       -3.820542    1.233428    0.351098
C       -2.517122    1.641172    0.190743
C       -1.326268    0.891040   -0.091915
C       -4.413956   -0.064183    0.277136
C       -1.371572   -0.534925   -0.105991
C       -3.793120   -1.269239    0.095513
C       -2.391199   -1.489324   -0.047862
H       -4.525818    2.037108    0.549701
H       -2.367082    2.713261    0.273180
H       -5.494155   -0.087540    0.392444
H       -4.415138   -2.160274    0.082835
C       -0.425305   -2.562480   -0.218134
H        0.438602   -3.204001   -0.292297
C       -1.754893   -2.779356   -0.133362
H       -2.251077   -3.739750   -0.123001
O       -0.162398   -1.208405   -0.201022
P        0.195920    1.664498   -0.537627
C        0.140868    3.409319    0.089883
H        1.128174    3.842009   -0.094871
H       -0.590535    4.010471   -0.458796
H       -0.066432    3.462498    1.163125
Pd       1.798811   -0.005055   -0.017033
H        3.099764    0.911626    0.172767
C        4.091120   -0.214442    0.410503
C        3.405096   -1.445744    0.363813
H        4.394107    0.187859    1.375300
H        4.712927    0.079219   -0.433025
H        3.143779   -1.950521    1.291016
H        3.469311   -2.061228   -0.530811

31
Pd-N-c_186, G=-1009.804860 a.u., freq(imag)=i624.41
C        2.596630   -1.500711   -0.000019
C        1.494635   -0.638776    0.000075
C        1.555326    0.750804   -0.000158
C        2.850152    1.292106   -0.000535
C        3.984417    0.462763   -0.000650
C        3.876870   -0.928289   -0.000391
H        2.986903    2.369756   -0.000740
H        4.968640    0.920329   -0.000950
H        4.765935   -1.550887   -0.000487
C        0.029782    2.791272   -1.456172
H       -0.878224    3.401954   -1.476693
H        0.901110    3.452357   -1.409215
H        0.075671    2.202416   -2.376190
C        0.708264   -2.723994    0.000553
H       -0.105610   -3.431458    0.000835
C        0.029884    2.790007    1.457548
H        0.900825    3.451614    1.410735
H       -0.878455    3.400157    1.479127
H        0.076602    2.200322    2.376993
O        0.322272   -1.378404    0.000427
C        2.051823   -2.842988    0.000302
H        2.602498   -3.773377    0.000336
P       -0.026464    1.665983    0.000192
Pd      -1.577784   -0.145679   -0.000140
H       -2.937161    0.715063   -0.000943
C       -3.900561   -0.455760   -0.000413
C       -3.152900   -1.652667   -0.000319
H       -4.384397   -0.132313   -0.920100
H       -4.384668   -0.132212    0.919102
H       -3.029287   -2.208806   -0.926976
H       -3.029455   -2.208771    0.926384

25
Pd-N-c_187, G=-1025.536250 a.u., freq(imag)=i579.69
C       -3.841665   -1.395762   -0.000042
C       -2.527589   -1.809195   -0.000010
C       -1.307172   -1.058793    0.000013
C       -4.410203   -0.091815   -0.000059
C       -1.331459    0.360241    0.000016
C       -3.759773    1.116001   -0.000039
C       -2.354901    1.322377   -0.000001
H       -4.568211   -2.204726   -0.000058
H       -2.374296   -2.885040   -0.000004
H       -5.496174   -0.056460   -0.000088
H       -4.369658    2.015399   -0.000053
C       -0.375457    2.380004    0.000056
H        0.494660    3.017725    0.000084
C       -1.706228    2.608026    0.000026
H       -2.195074    3.572218    0.000023
O       -0.120703    1.026907    0.000048
S        0.153934   -1.957645    0.000048
Pd       1.793907   -0.214021    0.000011
H        3.034131   -1.190803   -0.000058
C        4.121863   -0.004735   -0.000088
C        3.434199    1.219300   -0.000066
H        4.565646   -0.375215   -0.921347
H        4.565763   -0.375195    0.921124
H        3.338197    1.780115   -0.927399
H        3.338286    1.780133    0.927267

23
Pd-N-c_188, G=-987.068630 a.u., freq(imag)=i73.75
C       -1.107546    2.387723    0.053038
C       -2.452320    2.261617    0.017011
C       -2.753362    0.843398   -0.016766
C       -1.516577    0.195733    0.001338
C       -3.910566    0.049138   -0.058247
C       -1.287917   -1.175686   -0.011456
C       -2.467845   -1.939256   -0.051550
C       -3.737546   -1.334895   -0.075360
H       -4.900974    0.492942   -0.075692
H       -0.429406    3.225186    0.085661
H       -3.159258    3.080104    0.014976
H       -4.613853   -1.977051   -0.107257
O       -0.495317    1.137906    0.043288
H       -2.388662   -3.022120   -0.063429
S        0.347926   -1.844941    0.031416
Pd       1.530976    0.310676    0.043589
H        2.174971    1.754264    0.132583
C        3.680191    0.259411   -0.483860
C        3.336185   -0.878360    0.242920
H        4.221145    1.072953   -0.014705
H        3.692260    0.243462   -1.570176
H        3.554600   -0.944117    1.305238
H        3.123799   -1.813836   -0.263656

27
Pd-N-c_189, G=-1026.723543 a.u., freq(imag)=i91.33
C       -1.113531   -2.495090    0.389192
C       -2.453645   -2.403059    0.280834
C       -2.772351   -1.010098    0.034866
C       -1.547194   -0.337217    0.017897
C       -3.939247   -0.261220   -0.179229
C       -1.394379    1.024415   -0.203746
C       -2.568170    1.751015   -0.430736
C       -3.818918    1.109185   -0.408386
H       -4.914571   -0.737034   -0.175767
H       -0.422656   -3.303332    0.567597
H       -3.148764   -3.227036    0.364081
H       -4.711412    1.700583   -0.585416
O       -0.515228   -1.231477    0.238154
H       -2.510300    2.816263   -0.631590
S        0.241156    1.760700   -0.234447
C        0.366405    2.465939    1.465004
H        1.361885    2.908423    1.552197
H       -0.386980    3.248322    1.574041
H        0.227997    1.692275    2.221483
Pd       1.524823   -0.451279   -0.086746
H        2.150383   -1.863930   -0.029697
C        3.780725   -0.473516    0.172089
C        3.392157    0.472728   -0.766738
H        4.199902   -1.424541   -0.139753
H        3.924636   -0.206389    1.215900
H        3.458013    0.257546   -1.830741
H        3.302249    1.519815   -0.492367

29
Pd-N-c_190, G=-718.175567 a.u., freq(imag)=i86.24
C        0.665680    2.898058    0.027116
C       -0.622320    3.311344    0.047270
C       -0.680325    1.045821   -0.003302
H       -1.038126    4.306780    0.073784
N       -1.422955    2.171046    0.031653
N        0.618345    1.504915   -0.002323
C       -2.887168    2.219276    0.043198
H       -3.272293    1.543404    0.808149
H       -3.201907    3.235364    0.284554
H       -3.285451    1.947079   -0.937342
H        1.579702    3.467874    0.037847
C        1.709163    0.607696   -0.002990
C        3.034476    1.035709   -0.014822
N        1.371047   -0.697531    0.010674
C        4.040867    0.072336   -0.009606
H        3.281755    2.089831   -0.029370
C        2.351938   -1.623385    0.014744
C        3.697976   -1.279128    0.006237
H        5.081612    0.380121   -0.018391
H        2.027127   -2.655177    0.026050
H        4.452999   -2.056918    0.011035
Pd      -0.710001   -1.109069   -0.027500
H       -0.420388   -2.653375   -0.052679
C       -2.616826   -2.235228    0.537420
C       -2.870183   -1.390502   -0.521861
H       -2.797048   -1.922953    1.563142
H       -2.447947   -3.294236    0.383432
H       -3.337011   -0.427077   -0.362851
H       -2.867708   -1.764526   -1.542806

31
Pd-N-c_191, G=-794.389063 a.u., freq(imag)=i79.64
C        1.595729    2.118368    0.020370
C        0.640454    3.101370    0.032713
C       -0.491696    1.120378   -0.001017
H        0.738031    4.175478    0.050171
N       -0.597670    2.470536    0.022418
N        0.863215    0.921896    0.001020
C       -1.867198    3.202626    0.017841
H       -2.534929    2.780636    0.770395
H       -1.673487    4.246985    0.265235
H       -2.331646    3.148138   -0.969929
C        1.465733   -0.326260   -0.001610
C        2.870286   -0.399659    0.005625
N        0.638597   -1.384975   -0.010350
C        3.416465   -1.695996    0.000934
C        1.188936   -2.612912   -0.014558
C        2.573040   -2.800982   -0.009448
H        4.494993   -1.824193    0.005871
H        0.499120   -3.446827   -0.021219
H        2.972203   -3.808996   -0.013180
C        3.638337    0.830153    0.019133
H        4.721124    0.758993    0.024116
C        3.027059    2.044604    0.027582
H        3.599755    2.965225    0.039882
Pd      -1.431696   -0.843475   -0.033283
H       -1.821762   -2.361086   -0.080439
C       -3.619460   -1.034447    0.571657
C       -3.503525   -0.146052   -0.476422
H       -3.624644   -0.691417    1.603278
H       -3.931877   -2.058805    0.406722
H       -3.494268    0.922286   -0.299355
H       -3.688535   -0.465898   -1.498968

27
Pd-N-c_192, G=-679.657845 a.u., freq(imag)=i341.55
C        1.431092    2.642908    0.010437
C        1.963399    0.175957    0.001478
C        3.342135    0.037343    0.002592
C        0.250172    3.320575   -0.000640
C       -0.241175    1.109596   -0.016007
H        0.044220    4.379698   -0.000275
N       -0.759914    2.368920   -0.021518
N        1.109285    1.299114    0.000106
C       -2.178576    2.688529    0.021792
H       -2.535723    2.752356    1.055457
H       -2.347598    3.647642   -0.474195
H       -2.735552    1.913345   -0.502720
C        2.316019   -1.979459    0.003214
H        2.064786   -3.030907    0.004695
C        3.564034   -1.366412    0.003849
H        4.524832   -1.865235    0.005458
H        2.450527    2.993784    0.015047
H        4.086667    0.822994    0.001948
N        1.331138   -1.029023    0.001918
Pd      -0.741496   -0.940598   -0.005428
H       -0.842166   -2.544523    0.013947
C       -2.628886   -2.180026    0.026136
C       -2.901181   -0.803592   -0.013251
H       -2.719635   -2.727570    0.959130
H       -2.729728   -2.780995   -0.872218
H       -3.207286   -0.289124    0.893301
H       -3.210281   -0.349539   -0.951028

29
Pd-N-c_193, G=-755.865241 a.u., freq(imag)=i385.14
C        2.151954    1.549358    0.000042
C        1.384573   -0.735076    0.000039
C        2.676744   -1.256158   -0.000000
C        3.748278   -0.307030    0.000010
C        3.499611    1.052593    0.000040
C        1.468688    2.755305    0.000021
C       -0.128767    1.116275   -0.000014
H        4.781018   -0.647245   -0.000008
H        4.317552    1.764622    0.000049
H        1.825519    3.772867    0.000019
N        0.106645    2.457723   -0.000011
N        1.128074    0.603162    0.000032
C       -0.931478    3.476585   -0.000053
H       -0.846846    4.106361    0.891428
H       -0.846660    4.106465   -0.891442
H       -1.901414    2.981162   -0.000185
C        1.064079   -2.852825   -0.000059
H        0.504029   -3.778160   -0.000086
C        2.441675   -2.676152   -0.000063
H        3.182691   -3.464950   -0.000102
N        0.397189   -1.632619    0.000017
Pd      -1.465883   -0.585474   -0.000003
H       -2.269781   -1.968305    0.000086
C       -3.701862   -0.856728    0.000129
C       -3.323167    0.496463   -0.000092
H       -4.046615   -1.324986    0.916923
H       -4.046760   -1.325249   -0.916475
H       -3.373680    1.067987    0.922663
H       -3.373756    1.067697   -0.923025

26
Pd-N-c_194, G=-662.460412 a.u., freq(imag)=i501.69
C        0.910621    1.499416    0.000019
C        1.253546    2.862942    0.000017
C        0.045179    3.574739    0.000006
C       -0.983412    2.619208   -0.000005
N       -0.465073    1.372571    0.000013
H        2.253237    3.279322    0.000026
H       -0.079472    4.650096    0.000002
H       -2.054287    2.779663   -0.000023
C        1.694478    0.302040    0.000000
C        3.107763    0.277359   -0.000042
N        0.999359   -0.880180    0.000024
C        3.779631   -0.930106   -0.000068
H        3.647754    1.218004   -0.000055
C        1.666684   -2.049680    0.000003
C        3.050035   -2.129829   -0.000048
H        4.866263   -0.948235   -0.000102
H        1.051225   -2.942184    0.000031
H        3.540199   -3.097123   -0.000067
Pd      -1.110755   -0.603652    0.000058
H       -1.502694   -2.164444    0.000175
C       -3.134153   -1.614304   -0.000008
C       -3.201026   -0.206956   -0.000260
H       -3.329454   -2.164598    0.915938
H       -3.329241   -2.164991   -0.915761
H       -3.422552    0.323561    0.921852
H       -3.422317    0.323214   -0.922628

26
Pd-N-c_195, G=-682.692841 a.u., freq(imag)=i103.61
C        0.527202   -2.980148   -0.065310
C        1.850094   -3.259750    0.036178
C        2.541284   -2.007503    0.095745
C        1.602518   -1.017771    0.027703
O        0.350264   -1.610025   -0.073249
H       -0.373467   -3.567859   -0.139988
H        2.292923   -4.245103    0.064795
H        3.610310   -1.872836    0.180008
C        1.631509    0.434351    0.027322
C        2.851314    1.125502    0.072540
N        0.443875    1.096332   -0.025286
C        2.850343    2.513818    0.060636
H        3.782957    0.572459    0.112888
C        0.460984    2.441934   -0.043611
C        1.629995    3.190364   -0.001595
H        3.787110    3.061055    0.095416
H       -0.502123    2.935575   -0.096261
H        1.580295    4.273284   -0.018341
Pd      -1.351402   -0.229226   -0.071047
H       -2.410056   -1.342266   -0.193923
C       -3.441765    0.336660    0.596201
C       -2.894960    1.284068   -0.261437
H       -3.339412    0.429457    1.674452
H       -4.193104   -0.364092    0.247866
H       -2.443742    2.183536    0.146268
H       -3.187548    1.317887   -1.308252

28
Pd-N-c_196, G=-758.881882 a.u., freq(imag)=i93.25
C        3.739220   -0.855822   -0.052234
C        2.437370   -1.381541   -0.016970
C        1.241978   -0.642317    0.004188
C        4.129031    0.483785   -0.067925
C        0.976495    0.718300    0.000479
C        3.351958    1.653468   -0.052498
C        1.962523    1.792271   -0.020963
H        4.543419   -1.587371   -0.067086
H        5.202688    0.648369   -0.094081
H        3.914201    2.584931   -0.066904
O        0.169285   -1.503832    0.039940
N       -0.278884    1.218371    0.026807
C       -0.141153    2.585971    0.026839
H       -1.016528    3.222285    0.049629
C        0.681151   -2.801574    0.041334
C        2.027616   -2.773179    0.007022
H        2.682373   -3.633453    0.000310
H       -0.058503   -3.586058    0.069170
C        1.184231    2.980784   -0.003086
H        1.557210    3.995579   -0.010654
Pd      -1.806287   -0.334583    0.059606
H       -2.717757   -1.581156    0.168922
C       -3.944544   -0.010595   -0.565932
C       -3.485825    1.010008    0.263672
H       -4.614712   -0.774447   -0.186742
H       -3.879681    0.074496   -1.647602
H       -3.758807    1.030781    1.316028
H       -3.127103    1.941572   -0.163581

24
Pd-N-c_197, G=-644.177407 a.u., freq(imag)=i79.34
C        1.824768   -2.299418   -0.066184
C        3.130644   -1.959642    0.047853
C        3.206335   -0.527459    0.114244
C        1.929758   -0.039998    0.035623
O        1.064725   -1.135166   -0.079434
H        1.268889   -3.218179   -0.147544
H        3.961821   -2.650724    0.082277
H        4.101038    0.069762    0.212302
C        1.274540    1.234152    0.033625
C        1.796828    2.530529    0.068815
N       -0.109063    1.287966   -0.026504
C        0.692471    3.404889    0.028566
H        2.845142    2.797739    0.113399
C       -0.448766    2.605918   -0.031364
H        0.717912    4.487159    0.035882
H       -1.483445    2.919823   -0.087351
Pd      -1.047976   -0.604265   -0.071231
H       -1.515262   -2.098935   -0.191375
C       -3.169375   -0.843231    0.541861
C       -2.996025    0.309787   -0.216302
H       -3.133332   -0.807822    1.627351
H       -3.618652   -1.730261    0.111141
H       -2.867805    1.270790    0.268878
H       -3.270855    0.329253   -1.267766

30
Pd-N-s_001, G=-735.359079 a.u., freq(imag)=i451.41
C        3.300743    1.390075    0.000014
C        2.243841    2.246414   -0.000010
C        1.444460    0.098324   -0.000093
N        2.796263    0.094904   -0.000041
H        4.360059    1.595786    0.000048
H        2.200272    3.323414   -0.000033
C       -0.776682    3.026914   -0.000170
C       -2.116515    2.795633   -0.000059
H       -0.212600    3.945419   -0.000291
H       -2.941597    3.491231   -0.000073
N       -0.207677    1.765569   -0.000066
N        1.130682    1.423528   -0.000087
N       -2.304753    1.418697    0.000106
C       -1.125132    0.755138    0.000093
C        3.637589   -1.103722    0.000225
H        4.267720   -1.112676   -0.892658
H        4.264792   -1.114454    0.895159
H        2.986996   -1.976830   -0.001710
C       -3.626513    0.789843    0.000176
H       -4.179675    1.090034   -0.893476
H       -3.494149   -0.289368    0.001019
H       -4.180159    1.091350    0.893080
Pd      -0.194402   -1.148065    0.000017
H        0.682972   -2.501572   -0.000204
C       -0.840385   -3.380961   -0.000306
C       -1.924662   -2.494979    0.000055
H       -0.541653   -3.877563    0.918206
H       -0.541908   -3.877125   -0.919138
H       -2.465156   -2.316018    0.925696
H       -2.465468   -2.315625   -0.925326

32
Pd-N-s_002, G=-811.562750 a.u., freq(imag)=i499.08
C        2.527361   -2.240508   -0.000011
C        2.687575   -0.872383    0.000005
C        0.419857   -1.362771    0.000006
N        1.160586   -2.505873   -0.000012
H        3.261445   -3.031207   -0.000023
C        2.043555    1.883052    0.000004
C        1.297382    3.040167   -0.000032
H        1.607411    4.073661   -0.000054
N        1.068018    0.898623    0.000022
N        1.378627   -0.417753    0.000017
N       -0.045495    2.673527   -0.000048
C       -0.212770    1.319777   -0.000013
C        0.596677   -3.857386    0.000009
H        0.922505   -4.395587   -0.893661
H        0.922124   -4.395411    0.893926
H       -0.489149   -3.771223   -0.000231
C       -1.143191    3.642030    0.000059
H       -1.086167    4.270033   -0.892749
H       -2.082858    3.092457   -0.000964
H       -1.087282    4.268646    0.893918
C        3.422974    1.452506   -0.000002
H        4.204109    2.203623   -0.000009
C        3.733938    0.123932   -0.000000
H        4.767116   -0.202948   -0.000005
Pd      -1.468648   -0.444286    0.000004
H       -2.273727   -1.834908    0.000030
C       -3.742528   -0.891134    0.000002
C       -3.444819    0.478646   -0.000046
H       -4.051861   -1.380683    0.918930
H       -4.051862   -1.380752   -0.918889
H       -3.526101    1.043151    0.924994
H       -3.526096    1.043072   -0.925135

14
Pd-N-s_003, G=-1203.405539 a.u., freq(imag)=i104.84
C       -2.491353    0.976780    0.080319
H       -3.311239    1.684110    0.129896
C       -2.695456   -0.333202    0.058701
H       -3.688756   -0.766184    0.089629
Cl      -1.442520   -1.559494   -0.026389
Cl      -0.927636    1.763048    0.028893
Pd       0.701389   -0.269833   -0.047809
H        1.516813   -1.558218   -0.163669
C        2.975737   -0.232353    0.391849
C        2.540118    0.924502   -0.239136
H        3.507818   -0.999594   -0.163993
H        3.020791   -0.300817    1.475732
H        2.696182    1.064506   -1.306576
H        2.312883    1.813769    0.345226

20
Pd-N-s_004, G=-1357.023529 a.u., freq(imag)=i94.95
C       -2.886269    1.517748   -0.083476
C       -1.735225    0.741902    0.042998
C       -1.822637   -0.649725    0.035029
C       -3.057166   -1.281524   -0.100284
C       -4.208812   -0.504673   -0.225887
C       -4.123555    0.888028   -0.217272
H       -2.809320    2.599718   -0.077344
H       -3.112168   -2.364936   -0.106869
H       -5.170464   -0.995669   -0.332383
H       -5.018527    1.493270   -0.316924
Cl      -0.401625   -1.706432    0.212637
Cl      -0.194224    1.604214    0.221207
Pd       1.594818   -0.245518    0.027882
H        2.528050   -1.458366   -0.003257
C        3.798293    0.025396   -0.619305
C        3.311060    1.129920    0.064344
H        3.752104   -0.031714   -1.703649
H        4.452583   -0.687107   -0.124842
H        2.939673    1.993126   -0.483910
H        3.551702    1.280801    1.114374

14
Pd-N-s_005, G=-482.664113 a.u., freq(imag)=i241.41
C       -2.511553    0.894801    0.084635
H       -3.276045    1.656749    0.143432
C       -2.694624   -0.413445    0.034703
H       -3.637200   -0.942368    0.044341
F       -1.603778   -1.247671   -0.040911
F       -1.234731    1.401163    0.060744
Pd       0.476762   -0.225230   -0.043726
H        1.390957   -1.437444   -0.190239
C        2.740567   -0.181751    0.337286
C        2.237505    1.003734   -0.203476
H        3.309144   -0.871508   -0.281951
H        2.827279   -0.316278    1.412439
H        2.372809    1.225748   -1.260244
H        1.997230    1.844207    0.446230

20
Pd-N-s_006, G=-636.289524 a.u., freq(imag)=i219.33
C       -2.718445    1.504823    0.043881
C       -1.590675    0.706791    0.001274
C       -1.683980   -0.675344   -0.018460
C       -2.906374   -1.319403    0.003776
C       -4.057524   -0.525187    0.047348
C       -3.964666    0.869118    0.067134
H       -2.619253    2.584902    0.057991
H       -2.950189   -2.403115   -0.012965
H       -5.030217   -1.004978    0.065703
H       -4.865366    1.472681    0.100860
F       -0.328997    1.276567   -0.024466
F       -0.508770   -1.409899   -0.063623
Pd       1.456395   -0.231420   -0.039778
H        2.456527   -1.380849   -0.123156
C        3.701577   -0.012017    0.377957
C        3.117609    1.128372   -0.176774
H        4.328691   -0.660158   -0.229242
H        3.785052   -0.132463    1.454917
H        3.251952    1.355596   -1.232498
H        2.803382    1.950783    0.464182

22
Pd-N-s_007, G=-472.318897 a.u., freq(imag)=i197.05
N       -0.444522    1.634247   -0.000000
C       -1.725370    1.581334   -0.000003
H       -2.344554    2.481251   -0.000005
C       -2.378266    0.260544   -0.000007
H       -3.468457    0.200656   -0.000012
N       -1.643361   -0.790567   -0.000003
C        0.231523    2.925927   -0.000000
H        0.872652    2.987598    0.885043
H        0.872664    2.987592   -0.885036
H       -0.474938    3.762924   -0.000008
C       -2.249872   -2.118379   -0.000003
H       -1.901310   -2.660210   -0.884332
H       -1.901314   -2.660207    0.884330
H       -3.343716   -2.067572   -0.000006
Pd       0.441159   -0.370070    0.000006
H        0.887300   -1.874846    0.000024
C        2.611484   -1.192633   -0.000016
C        2.535857    0.198917   -0.000005
H        2.798425   -1.736187   -0.921564
H        2.798446   -1.736192    0.921526
H        2.687246    0.749211   -0.925739
H        2.687265    0.749199    0.925732

28
Pd-N-s_008, G=-700.972121 a.u., freq(imag)=i140.03
C        1.021283    2.420456   -0.000000
C        0.398656    3.665551    0.000000
C       -0.993163    3.708132    0.000001
C       -1.707187    2.511966    0.000001
C       -1.020106    1.293932   -0.000000
N        0.337677    1.265852   -0.000001
H       -1.520436    4.656864    0.000001
H        2.101808    2.340214   -0.000001
H        0.996594    4.570171    0.000000
H       -2.789679    2.536400    0.000001
C       -1.708002   -0.021366   -0.000000
C       -3.099686   -0.154354   -0.000000
N       -0.912009   -1.122812    0.000000
C       -3.674447   -1.423339   -0.000000
H       -3.737102    0.720869   -0.000001
C       -1.467797   -2.347343    0.000000
C       -2.845676   -2.542230    0.000000
H       -4.754433   -1.531476   -0.000000
H       -0.781793   -3.184604    0.000001
H       -3.247452   -3.549396    0.000000
Pd       1.162026   -0.734524   -0.000000
H        1.574235   -2.249461   -0.000000
C        3.315696   -1.582593    0.000002
C        3.262060   -0.191152   -0.000001
H        3.494670   -2.129214   -0.920998
H        3.494668   -2.129210    0.921006
H        3.423130    0.354836   -0.926789
H        3.423129    0.354840    0.926784

30
Pd-N-s_009, G=-777.193503 a.u., freq(imag)=i230.72
C       -0.613936    3.526894   -0.000018
C       -1.915970    3.068285   -0.000003
C       -2.165874    1.676934    0.000007
C       -1.044817    0.810932    0.000004
C        0.439130    2.595295   -0.000017
C       -3.487674    1.117561    0.000017
C       -1.246720   -0.613393    0.000003
C       -2.563018   -1.135844    0.000008
C       -3.678068   -0.231966    0.000018
C       -2.708701   -2.541955   -0.000002
H       -3.703702   -2.977830   -0.000001
C       -1.585206   -3.343988   -0.000016
C       -0.313812   -2.744680   -0.000015
H       -4.336623    1.794600    0.000022
H       -0.387897    4.587500   -0.000028
H       -2.750920    3.763213   -0.000000
H        1.470557    2.929675   -0.000023
H       -4.681165   -0.647753    0.000024
H       -1.662397   -4.425640   -0.000026
H        0.586143   -3.347501   -0.000021
N       -0.146792   -1.421962   -0.000004
N        0.236606    1.279790   -0.000002
Pd       1.678069   -0.341582   -0.000002
H        2.592074   -1.622661    0.000007
C        3.985802   -0.442389    0.000027
C        3.475843    0.856719    0.000007
H        4.342944   -0.894244   -0.920635
H        4.342916   -0.894226    0.920708
H        3.453162    1.426199   -0.926349
H        3.453136    1.426219    0.926351

28
Pd-N-s_010, G=-625.898293 a.u., freq(imag)=i157.05
C       -2.866236   -1.276820    0.000028
C       -1.531215   -0.701448    0.000014
C       -3.957111   -0.474738   -0.000001
C       -1.407177    0.805118    0.000007
C       -2.634162    1.586522   -0.000051
C       -3.839825    0.970533   -0.000056
H       -4.949819   -0.914267    0.000010
H       -4.748972    1.563972   -0.000108
N       -0.195545    1.281573    0.000043
N       -0.414715   -1.372719    0.000012
H       -2.988820   -2.351507    0.000060
H       -2.583493    2.667028   -0.000110
C       -0.344386   -2.830798    0.000020
H        0.220694   -3.145184   -0.882985
H        0.220690   -3.145173    0.883032
H       -1.315626   -3.326427    0.000021
C        0.103146    2.707208    0.000076
H        0.708611    2.933618    0.883869
H        0.708277    2.933740   -0.883920
H       -0.773817    3.355482    0.000296
Pd       1.341240   -0.227552   -0.000006
H        2.305921   -1.471711   -0.000050
C        3.663401   -0.194059   -0.000028
C        3.087368    1.073510   -0.000024
H        4.035143   -0.633251   -0.921046
H        4.035149   -0.633255    0.920985
H        3.028996    1.641097   -0.925523
H        3.029010    1.641097    0.925476

26
Pd-N-s_011, G=-699.681720 a.u., freq(imag)=i355.88
C       -2.533351   -1.311305   -0.000061
C       -1.245463   -0.658274    0.000051
C       -3.641245   -0.516845   -0.000157
C       -1.135506    0.755341    0.000060
C       -2.315965    1.590784   -0.000042
C       -3.529565    0.970176   -0.000148
C       -1.752716    2.950285   -0.000008
H       -2.302343    3.881225   -0.000054
C       -0.400923    2.804000    0.000100
H       -4.644128   -0.934849   -0.000247
H       -4.459046    1.532796   -0.000233
H        0.363954    3.567479    0.000163
N       -0.013974    1.419024    0.000141
C       -0.819310   -2.799169    0.000071
H       -0.171402   -3.663712    0.000125
N       -0.237686   -1.484977    0.000129
C       -2.177553   -2.740135   -0.000041
H       -2.859642   -3.578871   -0.000100
Pd       1.572921   -0.249687    0.000083
H        2.557773   -1.465365   -0.000029
C        3.885510   -0.258602   -0.000378
C        3.313357    1.017062   -0.000141
H        4.264583   -0.690997   -0.922160
H        4.265031   -0.691129    0.921157
H        3.254230    1.585473   -0.925543
H        3.254633    1.585302    0.925392

28
Pd-N-s_012, G=-738.656143 a.u., freq(imag)=i565.82
C       -3.633352   -1.046593   -0.000100
C       -2.312108   -1.505570   -0.000057
C       -1.131614   -0.677730   -0.000112
C       -4.112181    0.271000   -0.000131
C       -1.015218    0.714940   -0.000100
C       -3.422408    1.491245   -0.000089
C       -2.043292    1.725566   -0.000044
H       -4.400776   -1.819975   -0.000084
H       -5.196404    0.361098   -0.000158
H       -4.051565    2.380769   -0.000070
C        0.019314    2.639102    0.000082
H        0.868471    3.311392    0.000148
C       -1.323527    2.963929    0.000073
H       -1.750624    3.958049    0.000139
N        0.215860    1.277404   -0.000040
C       -1.806593   -2.845742    0.000073
H       -2.392218   -3.755522    0.000140
C       -0.428556   -2.748527    0.000106
H        0.300578   -3.548757    0.000198
N       -0.011789   -1.437155   -0.000050
Pd       1.727046   -0.230729    0.000170
H        2.771595   -1.443457    0.000310
C        3.987769   -0.271090   -0.000795
C        3.442322    1.029544    0.000069
H        4.404967   -0.680067   -0.916894
H        4.406051   -0.680681    0.914532
H        3.421485    1.604694   -0.921982
H        3.422507    1.603825    0.922686

30
Pd-N-s_013, G=-664.786964 a.u., freq(imag)=i453.68
C       -3.840607   -1.041024    0.212221
C       -2.510504   -1.445482    0.203287
C       -1.293825   -0.731519    0.011313
C       -4.399119    0.220207    0.010594
C       -1.194002    0.754928   -0.016282
C       -3.680488    1.396715   -0.194357
C       -2.308403    1.622788   -0.194960
H       -4.551773   -1.847455    0.388463
H       -5.483580    0.292125    0.014576
H       -4.280442    2.290341   -0.363785
N        0.047645    1.230956    0.089411
N       -0.129236   -1.370388   -0.108717
C       -0.099746   -2.826032   -0.154472
H       -0.347957   -3.277182    0.819392
H       -0.807168   -3.221984   -0.897315
H        0.902317   -3.151600   -0.429531
H       -2.378645   -2.506879    0.378412
H       -2.040600    2.658485   -0.368732
C        0.264844    2.667653    0.130061
H        0.051400    3.150723   -0.837061
H       -0.363455    3.153525    0.890828
H        1.306868    2.868599    0.377982
Pd       1.573854   -0.197841   -0.008695
H        2.617198   -1.415229   -0.071922
C        3.848212   -0.203730   -0.004236
C        3.295335    1.085577    0.075059
H        4.262198   -0.560390   -0.943063
H        4.261078   -0.672385    0.884480
H        3.269818    1.716362   -0.809669
H        3.266397    1.599183    1.032696

30
Pd-N-s_014, G=-552.055894 a.u., freq(imag)=i279.57
C       -1.186616    1.891930   -0.000894
H       -1.498121    2.936736   -0.001454
C       -2.086181    0.915423   -0.000886
H       -3.153465    1.136268   -0.001449
N        0.244932    1.650858   -0.000075
N       -1.726931   -0.491379   -0.000068
C        0.839404    2.275756   -1.218799
H        0.634224    3.354624   -1.240508
H        1.920210    2.122379   -1.207618
H        0.415696    1.810969   -2.110672
C       -2.299114   -1.140517   -1.220544
H       -2.047568   -2.202149   -1.207495
H       -3.391194   -1.026275   -1.237112
H       -1.873672   -0.677167   -2.111912
C        0.837978    2.275969    1.219240
H        1.918824    2.122822    1.209224
H        0.632558    3.354797    1.240644
H        0.413417    1.811167    2.110699
C       -2.299153   -1.139127    1.221135
H       -3.391232   -1.024848    1.237559
H       -2.047622   -2.200779    1.209286
H       -1.873717   -0.674779    2.111984
Pd       0.449149   -0.565536    0.000091
H        0.462640   -2.143338    0.000064
C        2.265973   -1.993342   -0.000109
C        2.614745   -0.640144    0.000121
H        2.296140   -2.569356   -0.920469
H        2.296242   -2.569703    0.920031
H        2.938767   -0.169195   -0.924760
H        2.938793   -0.169543    0.925170

36
Pd-N-s_015, G=-705.661103 a.u., freq(imag)=i142.52
C       -2.849714   -1.194448   -0.000164
C       -1.571565   -0.619443   -0.000042
C       -1.442866    0.774343   -0.000027
C       -2.597071    1.569796   -0.000134
C       -3.863022    0.992564   -0.000270
C       -3.990038   -0.397239   -0.000286
H       -2.959993   -2.273728   -0.000164
H       -2.510184    2.651298   -0.000106
H       -4.744440    1.625866   -0.000359
H       -4.971500   -0.860562   -0.000388
C        0.059055    2.248236    1.222638
H        1.057388    2.688780    1.214914
H       -0.679344    3.057652    1.257738
H       -0.054599    1.624089    2.110891
C       -0.359559   -2.347239    1.224872
H        0.546042   -2.955054    1.214632
H       -0.360647   -1.713060    2.112804
H       -1.234491   -3.006500    1.253175
N       -0.111926    1.407215    0.000154
N       -0.377714   -1.484812    0.000117
C       -0.359485   -2.347652   -1.224346
H        0.546132   -2.955437   -1.213857
H       -1.234388   -3.006955   -1.252473
H       -0.360546   -1.713769   -2.112489
C        0.059190    2.248778   -1.221933
H       -0.679187    3.058223   -1.256763
H        1.057521    2.689316   -1.213892
H       -0.054366    1.625024   -2.110475
Pd       1.384251   -0.231203   -0.000051
H        2.320031   -1.495731   -0.000139
C        3.701748   -0.246044   -0.000270
C        3.160870    1.037245   -0.000275
H        4.064211   -0.693886   -0.920797
H        4.064361   -0.693823    0.920228
H        3.127261    1.606659   -0.925537
H        3.127437    1.606745    0.924939

14
Pd-N-s_016, G=-433.456684 a.u., freq(imag)=i83.93
C       -2.567314   -0.485390    0.017095
H       -3.583896   -0.900693    0.021007
C       -2.338500    1.029527    0.083033
H       -3.194200    1.716585    0.138519
O       -1.587484   -1.215095   -0.033513
O       -1.187676    1.434157    0.077307
Pd       0.395489   -0.251418   -0.039257
H        1.201999   -1.534831   -0.180921
C        2.661214   -0.141113    0.332508
C        2.156599    1.023310   -0.226995
H        3.201359   -0.860514   -0.276238
H        2.748104   -0.258014    1.409738
H        2.271742    1.219997   -1.290979
H        1.891681    1.872190    0.400517

20
Pd-N-s_017, G=-587.060888 a.u., freq(imag)=i67.03
C       -2.641608    1.574988   -0.046951
C       -1.421458    0.794458   -0.015463
C       -1.531383   -0.749182    0.012768
C       -2.842126   -1.358396    0.009839
C       -3.927793   -0.545470   -0.017980
C       -3.827861    0.918763   -0.046228
H       -2.562601    2.656698   -0.067700
H       -2.911578   -2.440786    0.030005
H       -4.924204   -0.977769   -0.020628
H       -4.756385    1.481814   -0.067491
O       -0.282787    1.278055   -0.012173
O       -0.471395   -1.394941    0.032512
Pd       1.367779   -0.270808    0.032892
H        2.266030   -1.500687    0.116292
C        3.601343    0.079905   -0.346729
C        2.988281    1.184154    0.220206
H        3.698121   -0.020644   -1.424570
H        4.206533   -0.590340    0.256092
H        2.631290    2.003814   -0.399656
H        3.084050    1.384836    1.285151

22
Pd-N-s_018, G=-626.001763 a.u., freq(imag)=i529.69
C       -3.775365   -1.117166   -0.000046
C       -2.443028   -1.514828   -0.000021
C       -1.244785   -0.761997   -0.000034
C       -4.327496    0.165028   -0.000056
C       -1.156110    0.717757    0.000006
C       -3.626724    1.371900   -0.000029
C       -2.256013    1.607520    0.000011
H       -4.492723   -1.936345   -0.000054
H       -5.412533    0.229815   -0.000082
H       -4.241167    2.270876   -0.000032
H       -2.255048   -2.585968   -0.000009
H       -1.941804    2.648740    0.000038
O       -0.131260   -1.407497   -0.000068
O        0.027600    1.222674    0.000036
Pd       1.574785   -0.195495    0.000104
H        2.652808   -1.359374    0.000150
C        3.825469   -0.133098   -0.000289
C        3.213651    1.136828   -0.000134
H        4.258441   -0.524661   -0.916715
H        4.258893   -0.524572    0.915963
H        3.152127    1.710602   -0.921440
H        3.152590    1.710575    0.921219

22
Pd-N-s_019, G=-513.207529 a.u., freq(imag)=i72.51
C        2.384084    0.068604   -0.337176
H        3.418521   -0.184364   -0.540311
C        1.924674    1.317162   -0.343487
H        2.555937    2.174309   -0.550349
O        1.522225   -1.002913   -0.152547
C        0.283051    2.862150    0.443286
H        0.764717    3.650760   -0.141748
H       -0.798118    2.985188    0.404241
H        0.634695    2.881862    1.478417
C        2.109590   -2.172408    0.482135
H        3.022356   -2.441303   -0.056118
H        2.327490   -1.957201    1.531289
H        1.375091   -2.970482    0.393425
O        0.576540    1.577055   -0.159657
Pd      -0.560856   -0.368676   -0.011448
H       -1.116642   -1.792323    0.109738
C       -2.804675   -0.812110   -0.260761
C       -2.545659    0.495359    0.131200
H       -3.157361   -1.545450    0.458489
H       -2.918560   -1.071729   -1.309584
H       -2.684763    0.794628    1.167779
H       -2.520485    1.289523   -0.612204

24
Pd-N-s_020, G=-664.418481 a.u., freq(imag)=i96.37
C       -1.923215   -0.381807    0.024437
C       -3.072618   -1.113705    0.077393
C       -2.699691   -2.497157    0.025271
C       -1.349952   -2.551483   -0.056083
O       -0.841100   -1.256981   -0.059502
H       -4.075888   -0.717638    0.144313
H       -3.369067   -3.345473    0.045776
H       -0.617165   -3.339185   -0.118080
C       -1.612263    1.021350    0.026404
C       -2.354186    2.165827    0.065896
O       -0.262683    1.358703   -0.029742
C       -1.435768    3.264911    0.032182
H       -3.432305    2.224939    0.110465
C       -0.187112    2.743727   -0.026305
H       -1.686901    4.315992    0.047243
H        0.805775    3.159972   -0.075649
Pd       1.185889   -0.407983   -0.047040
H        1.927438   -1.741195   -0.126753
C        3.444333   -0.529371    0.376928
C        3.054521    0.693169   -0.155177
H        3.939191   -1.270350   -0.244337
H        3.505660   -0.681763    1.451085
H        3.221577    0.915632   -1.206887
H        2.876743    1.539764    0.504922

26
Pd-N-s_021, G=-740.630384 a.u., freq(imag)=i112.02
C       -0.878824   -2.795300   -0.020844
C       -2.224462   -2.671616   -0.001187
C       -2.544866   -1.254490    0.013607
C       -1.303283   -0.626696    0.002081
C       -3.710515   -0.449530    0.032158
C       -1.191089    0.739647    0.006336
C       -2.322556    1.551465    0.022143
C       -3.600014    0.938946    0.036362
C       -1.785332    2.900265    0.015569
H       -2.344079    3.826125    0.023485
C       -0.436517    2.806178   -0.003802
H       -4.691820   -0.912054    0.041846
H       -0.196394   -3.629584   -0.036844
H       -2.922146   -3.497972    0.002159
H       -4.496366    1.550030    0.049309
H        0.363157    3.529289   -0.016707
O       -0.264323   -1.524793   -0.018817
O       -0.023741    1.460435   -0.009191
Pd       1.638515   -0.286778   -0.034820
H        2.561665   -1.502388   -0.094922
C        3.924894   -0.142210    0.282172
C        3.340635    1.050098   -0.132126
H        4.471247   -0.763659   -0.422169
H        4.078555   -0.355010    1.336586
H        3.412649    1.365967   -1.170851
H        3.087897    1.815384    0.599108

28
Pd-N-s_022, G=-666.820400 a.u., freq(imag)=i84.14
C        2.580032    1.557770   -0.171422
C        1.462284    0.761706    0.053131
C        1.583784   -0.638228    0.048324
C        2.818058   -1.232888   -0.187745
C        3.940552   -0.427820   -0.410933
C        3.822705    0.957366   -0.401519
H        2.497034    2.637949   -0.174579
H        2.920200   -2.311109   -0.201071
H        4.901243   -0.897174   -0.594508
H        4.690336    1.584350   -0.577773
O        0.185177    1.274054    0.283895
O        0.415930   -1.364059    0.296449
C        0.526560   -2.789660    0.523405
H       -0.459212   -3.118141    0.845372
H        0.812613   -3.296180   -0.402271
H        1.260302   -2.974762    1.311544
C        0.071049    2.668161    0.637993
H       -0.957154    2.815390    0.964708
H        0.756206    2.898165    1.458017
H        0.283581    3.300142   -0.228996
Pd      -1.428489   -0.255533   -0.000496
H       -2.344726   -1.479692   -0.129050
C       -3.599043   -0.093933   -0.737097
C       -3.121028    1.084169   -0.174838
H       -4.273283   -0.737848   -0.180011
H       -3.543220   -0.267586   -1.808055
H       -3.406988    1.362820    0.837242
H       -2.744997    1.878370   -0.816277

24
Pd-N-s_023, G=-1121.667254 a.u., freq(imag)=i417.03
C        3.360903    1.139524   -0.000788
C        1.905307    0.993164   -0.000182
C        2.126858   -0.503157   -0.000215
C        3.562284   -0.224043   -0.000813
H        4.442382   -0.855852   -0.001179
H        4.021900    1.997940   -0.001127
P        0.839860   -1.570666    0.000512
P        0.365242    1.649937    0.000613
C        1.328147   -3.344023    0.000093
H        0.920950   -3.836082    0.888608
H        0.920258   -3.835840   -0.888240
H        2.417124   -3.438070   -0.000338
C        0.377601    3.494859    0.000197
H       -0.141792    3.867703   -0.888023
H       -0.141223    3.868105    0.888578
H        1.404351    3.869816   -0.000217
Pd      -1.146403   -0.285458    0.000219
H       -2.031781   -1.609129   -0.000354
C       -3.486662   -0.516900   -0.001182
C       -3.072280    0.814941   -0.000586
H       -3.810911   -0.990184    0.921277
H       -3.809776   -0.989783   -0.924245
H       -3.073710    1.383331    0.925684
H       -3.072692    1.383849   -0.926534

30
Pd-N-s_024, G=-1125.350711 a.u., freq(imag)=i577.84
C        0.240482    2.427270    0.000329
H        0.042077    3.499995    0.000486
C        1.498620    1.967402    0.000351
H        2.342768    2.658457    0.000535
P       -1.189181    1.276923    0.000013
P        1.851029    0.167367    0.000017
C        2.951644   -0.089520    1.453760
H        3.289886   -1.130094    1.465978
H        3.825160    0.569258    1.405689
H        2.401056    0.107412    2.377506
C        2.951395   -0.088997   -1.454013
H        3.824877    0.569823   -1.405895
H        3.289705   -1.129545   -1.466621
H        2.400625    0.108190   -2.377596
C       -2.195218    1.804785    1.452220
H       -2.434098    2.872199    1.399169
H       -3.129707    1.235241    1.470334
H       -1.647955    1.603691    2.377167
C       -2.194932    1.805219   -1.452233
H       -3.129445    1.235723   -1.470663
H       -2.433772    2.872630   -1.398944
H       -1.647516    1.604341   -2.377136
Pd      -0.228822   -0.900507   -0.000063
H        0.483032   -2.364356    0.000155
C       -1.121637   -3.058225    0.000140
C       -2.107921   -2.060141   -0.000164
H       -0.882410   -3.584217    0.920006
H       -0.882154   -3.584565   -0.919461
H       -2.624464   -1.815828    0.924013
H       -2.624156   -1.816132   -0.924595

36
Pd-N-s_025, G=-1278.961470 a.u., freq(imag)=i587.74
C        3.080878   -1.154708    0.000132
C        1.797879   -0.586172    0.000050
C        1.661063    0.817384    0.000010
C        2.810916    1.621680    0.000045
C        4.080271    1.045530    0.000126
C        4.215498   -0.344902    0.000172
H        3.202802   -2.234561    0.000163
H        2.722792    2.704819    0.000014
H        4.961861    1.679322    0.000156
H        5.202636   -0.797047    0.000239
C       -0.052095    2.699155   -1.453527
H       -1.001554    3.243398   -1.467057
H        0.768286    3.422819   -1.413150
H        0.029290    2.118623   -2.376535
C        0.474152   -2.763385   -1.454820
H       -0.355723   -3.476397   -1.462437
H        0.437469   -2.177236   -2.377021
H        1.418985   -3.315141   -1.418533
C        0.474173   -2.763793    1.454388
H       -0.355747   -3.476754    1.461848
H        1.418965   -3.315604    1.417903
H        0.437571   -2.177898    2.376753
C       -0.052128    2.699332    1.453267
H        0.768281    3.422962    1.412848
H       -1.001566    3.243613    1.466679
H        0.029185    2.118907    2.376348
P       -0.023362    1.565009   -0.000061
P        0.292656   -1.648684   -0.000056
Pd      -1.562008   -0.236418    0.000051
H       -2.581199   -1.510623    0.000145
C       -3.892260   -0.361996    0.000193
C       -3.417180    0.959070    0.000054
H       -4.266276   -0.803416    0.919575
H       -4.266396   -0.803565   -0.919068
H       -3.421792    1.530553    0.924170
H       -3.421887    1.530387   -0.924165

14
Pd-N-s_026, G=-1079.411044 a.u., freq(imag)=i42.05
C       -2.287356    1.157348   -0.089040
C       -2.589114   -0.265204   -0.065308
S       -0.780140    1.807223   -0.026493
S       -1.484959   -1.485198    0.011736
H       -3.140209    1.833840   -0.156900
H       -3.641160   -0.550954   -0.107486
Pd       0.599122   -0.347566    0.063187
H        1.252460   -1.745303    0.108873
C        2.781848    0.036228   -0.694222
C        2.606356    0.690671    0.499025
H        2.614699    0.538642   -1.644490
H        3.256604   -0.939068   -0.737976
H        2.348487    1.746087    0.527825
H        2.920676    0.238118    1.436938

20
Pd-N-s_027, G=-1233.017348 a.u., freq(imag)=i264.49
C       -1.706065   -0.709645   -0.000012
C       -1.620023    0.779912   -0.000043
C       -2.843036    1.530360    0.000046
C       -4.048435    0.890383    0.000154
C       -4.130292   -0.549467    0.000187
C       -3.004525   -1.320602    0.000111
H       -2.781610    2.613334    0.000025
H       -4.967719    1.467969    0.000218
H       -5.108749   -1.019784    0.000276
H       -3.065071   -2.403762    0.000141
S       -0.351503   -1.701152   -0.000139
S       -0.157948    1.601516   -0.000201
Pd       1.489060   -0.210129   -0.000053
H        2.500836   -1.429713    0.000143
C        3.838846   -0.125696    0.000307
C        3.238129    1.131320    0.000235
H        4.213510   -0.558960   -0.922837
H        4.213265   -0.558977    0.923542
H        3.151312    1.695313   -0.925840
H        3.151063    1.695297    0.926296

22
Pd-N-s_028, G=-1271.959921 a.u., freq(imag)=i584.84
C        4.037410   -1.103349   -0.000057
C        2.694405   -1.472493   -0.000075
C        1.494729   -0.724294   -0.000003
C        4.601468    0.171200    0.000041
C        1.417134    0.733342    0.000104
C        3.905839    1.378434    0.000145
C        2.530880    1.603750    0.000171
H        4.738596   -1.935376   -0.000130
H        5.687194    0.228745    0.000037
H        4.514988    2.280048    0.000215
H        2.526993   -2.547201   -0.000160
H        2.250675    2.654609    0.000259
S        0.063030   -1.702408   -0.000039
S       -0.113002    1.546835    0.000164
Pd      -1.731957   -0.187681   -0.000041
H       -2.822410   -1.380656   -0.000177
C       -4.022580   -0.144228   -0.000237
C       -3.450452    1.140585   -0.000024
H       -4.441270   -0.548746    0.916843
H       -4.441102   -0.548535   -0.917487
H       -3.398629    1.710823    0.923087
H       -3.398456    1.711063   -0.922977

22
Pd-N-s_029, G=-1159.204984 a.u., freq(imag)=i225.98
C        1.943817    1.519082   -0.296948
C        2.488184    0.300519   -0.288969
S        0.193015    1.837322   -0.429504
S        1.557074   -1.218640   -0.414166
C       -0.083128    2.877678    1.062131
H        0.539967    3.771667    0.984704
H       -1.134208    3.174018    1.044823
H        0.143229    2.324468    1.974047
C        2.128966   -2.106747    1.092157
H        1.875890   -1.550294    1.994622
H        1.625075   -3.075502    1.086216
H        3.208166   -2.257921    1.014736
H        2.573623    2.406112   -0.302277
H        3.568697    0.173523   -0.292695
Pd      -0.693406   -0.445117   -0.106275
H       -1.177825   -1.937658    0.047635
C       -2.897420   -1.195818    0.104932
C       -2.795426    0.192610    0.067202
H       -3.030086   -1.712963    1.050853
H       -3.153238   -1.755483   -0.790194
H       -2.857921    0.764752    0.989594
H       -2.996071    0.727792   -0.857714

28
Pd-N-s_030, G=-1312.817374 a.u., freq(imag)=i300.87
C        1.650904   -0.767262   -0.179997
C        1.752361    0.633383   -0.205078
C        3.008392    1.236803   -0.344990
C        4.158818    0.452905   -0.426877
C        4.058958   -0.939016   -0.400985
C        2.808733   -1.547256   -0.293209
H        3.083365    2.318845   -0.400592
H        5.127601    0.930905   -0.532180
H        4.949483   -1.553713   -0.486057
H        2.728130   -2.630134   -0.307813
S        0.071938   -1.633678   -0.073141
S        0.316140    1.726492   -0.142363
C        0.074809   -2.192788    1.681503
H        0.121444   -1.344799    2.365803
H       -0.851682   -2.750981    1.835219
H        0.926763   -2.857756    1.836445
C        0.404211    2.364680    1.583174
H        1.339858    2.914787    1.701951
H       -0.440038    3.046918    1.704945
H        0.341382    1.552623    2.308170
Pd      -1.537598    0.212223   -0.187198
H       -2.535029    1.439532   -0.281875
C       -3.854150    0.166875   -0.438917
C       -3.289646   -1.103805   -0.323477
H       -4.107506    0.570253   -1.415131
H       -4.344335    0.630019    0.412571
H       -3.113780   -1.704798   -1.212055
H       -3.345745   -1.636112    0.622890

14
Pd-N-t_031, G=-843.038239 a.u., freq(imag)=i109.26
C        2.702271    0.140920   -0.044960
H        3.758490   -0.094676   -0.068513
C        2.235132    1.379097   -0.061371
H        2.830720    2.282409   -0.098827
F        0.892329    1.643027   -0.029459
Cl       1.664613   -1.274789    0.020953
Pd      -0.599900   -0.180945    0.029851
H       -1.388430   -1.483613    0.101142
C       -2.917203   -0.299640   -0.246028
C       -2.463347    0.950129    0.154693
H       -3.371311   -0.979321    0.470559
H       -3.058736   -0.535121   -1.297565
H       -2.544182    1.257900    1.195448
H       -2.301671    1.737041   -0.580490

14
Pd-N-t_032, G=-781.293524 a.u., freq(imag)=i643.64
C       -2.585292   -0.028254   -0.000014
H       -3.647625   -0.265465   -0.000031
C       -2.270721    1.263735   -0.000005
H       -2.903677    2.139022   -0.000012
F       -0.916617    1.649480    0.000016
S       -1.484423   -1.399060    0.000004
Pd       0.512058   -0.086924    0.000001
H        1.558673   -1.313420   -0.000015
C        2.778069   -0.480696    0.000004
C        2.430795    0.894751   -0.000012
H        3.165307   -0.924445   -0.915356
H        3.165275   -0.924441    0.915377
H        2.495311    1.464813   -0.923669
H        2.495271    1.464837    0.923632

18
Pd-N-t_033, G=-820.942028 a.u., freq(imag)=i555.84
C       -2.422081    0.730841   -0.178413
H       -3.503087    0.724132   -0.282954
C       -1.808347    1.866362    0.126127
H       -2.261231    2.835059    0.297175
F       -0.442164    1.931064    0.259974
S       -1.570062   -0.791792   -0.553378
C       -2.159858   -1.881217    0.810330
H       -1.681429   -2.850749    0.654609
H       -1.888713   -1.472415    1.783727
H       -3.242575   -1.992602    0.720098
Pd       0.703302   -0.067104   -0.065633
H        1.440823   -1.432154   -0.299204
C        2.942078   -0.788040   -0.034228
C        2.747960    0.561476    0.288238
H        3.273074   -1.067638   -1.031833
H        3.128076   -1.514233    0.753928
H        2.920551    1.329878   -0.463230
H        2.764577    0.880079    1.328773

18
Pd-N-t_034, G=-452.894737 a.u., freq(imag)=i399.99
C        2.402901    0.353184    0.000029
H        3.487757    0.229581    0.000138
C        1.804737    1.718900   -0.000063
H        2.465599    2.595791   -0.000216
N        1.590812   -0.639278   -0.000023
O        0.585260    1.862774    0.000057
C        2.100554   -2.006536    0.000075
H        1.706557   -2.518894    0.883513
H        1.707146   -2.518794   -0.883688
H        3.194466   -2.040540    0.000429
Pd      -0.489214   -0.090435   -0.000031
H       -1.144574   -1.512098   -0.000325
C       -2.722060   -0.753520   -0.000027
C       -2.515110    0.629698    0.000147
H       -2.971931   -1.271563    0.922215
H       -2.972052   -1.271293   -0.922387
H       -2.606424    1.194963    0.925523
H       -2.606598    1.195243   -0.925039

22
Pd-N-t_035, G=-758.921586 a.u., freq(imag)=i445.18
C       -2.195561    1.160562    0.000704
H       -3.210397    1.548371    0.001443
C       -1.085456    2.106306    0.000460
H       -1.320440    3.174276    0.000544
N        0.147167    1.723033    0.000094
C       -3.245180   -1.566740    0.000404
H       -3.213375   -2.209148   -0.886135
H       -3.212082   -2.209417    0.886706
H       -4.170688   -0.985149    0.001169
C        1.203421    2.730347   -0.000403
H        1.832357    2.594478    0.885365
H        1.831618    2.594338   -0.886678
H        0.798242    3.748413   -0.000320
P       -1.784732   -0.462167   -0.000439
Pd       0.544161   -0.445671   -0.000331
H        0.756462   -2.019901   -0.000814
C        2.492685   -1.769191    0.000455
C        2.740488   -0.394388    0.001104
H        2.568627   -2.339083   -0.921759
H        2.567407   -2.339771    0.922343
H        3.010281    0.107016   -0.925147
H        3.009024    0.106358    0.928077

18
Pd-N-t_036, G=-775.863173 a.u., freq(imag)=i62.99
C        2.030637   -1.483857   -0.076544
H        2.845944   -2.205459   -0.129510
C        2.403600   -0.069298   -0.040564
H        3.466087    0.183704   -0.059160
N        1.512036    0.859537    0.006445
C        1.936910    2.258354    0.036799
H        1.496678    2.772622   -0.823133
H        1.533664    2.721965    0.942596
H        3.026787    2.354582    0.016450
S        0.483901   -2.021291   -0.046765
Pd      -0.534426    0.315925    0.043409
H       -0.941808    1.802618    0.122051
C       -2.753553    0.452949   -0.567306
C       -2.615701   -0.451974    0.460021
H       -2.735840    0.133944   -1.606881
H       -3.085357    1.468882   -0.380126
H       -2.553233   -1.517833    0.259314
H       -2.807369   -0.160737    1.490293

18
Pd-N-t_037, G=-838.066375 a.u., freq(imag)=i675.89
C        2.402326   -1.032972    0.018449
H        3.259602   -1.681959   -0.041826
C        2.352585    0.320802   -0.021520
H        3.327586    0.819888   -0.023496
N        1.257809    1.103338   -0.076743
C        1.434290    2.538239    0.052511
H        0.783455    3.072185   -0.650449
H        1.197984    2.904630    1.064387
H        2.472004    2.831288   -0.168571
Cl       0.839611   -1.915653    0.025042
Pd      -0.570022    0.129295   -0.012545
H       -1.468256    1.455088    0.015772
C       -2.809594    0.611612    0.024765
C       -2.526663   -0.771488   -0.001371
H       -3.167105    1.100798   -0.878239
H       -3.141030    1.071754    0.952557
H       -2.631760   -1.322976   -0.932246
H       -2.607201   -1.352703    0.913660

18
Pd-N-t_038, G=-477.688030 a.u., freq(imag)=i677.69
C        2.054116   -1.544830    0.087918
H        2.672604   -2.423880    0.018882
C        2.351334   -0.233284   -0.001789
H        3.412939    0.028348    0.036847
N        1.444895    0.764686   -0.160211
C        1.893823    2.122642    0.071107
H        1.286563    2.824287   -0.511738
H        1.831808    2.431467    1.129418
H        2.941941    2.251018   -0.244240
F        0.667062   -1.875749    0.037441
Pd      -0.487825    0.043162   -0.030411
H       -1.306628    1.428632    0.052056
C       -2.653055    0.769673    0.094797
C       -2.517000   -0.639082   -0.004386
H       -3.011893    1.326876   -0.768627
H       -2.924384    1.208036    1.053054
H       -2.716992   -1.130223   -0.953842
H       -2.639118   -1.251810    0.885730

26
Pd-N-t_039, G=-512.370047 a.u., freq(imag)=i491.60
C       -1.073058    1.976973   -0.031362
H       -1.343519    3.038459   -0.024223
C       -2.070187    1.055978    0.000782
H       -3.129955    1.291506   -0.028717
N        0.238264    1.661845   -0.095668
N       -1.705807   -0.361994    0.012066
C        1.223540    2.703529    0.067344
H        2.056562    2.575202   -0.637419
H        0.783896    3.695106   -0.125452
H        1.660554    2.735343    1.081277
C       -2.264819   -1.048223   -1.180268
H       -2.000063   -2.109587   -1.165134
H       -3.361464   -0.952057   -1.193503
H       -1.858115   -0.582397   -2.079073
C       -2.216188   -1.016456    1.243788
H       -3.312144   -0.925918    1.294992
H       -1.944083   -2.076314    1.249066
H       -1.780420   -0.522021    2.113137
Pd       0.483663   -0.397764   -0.013355
H        0.572813   -2.014143    0.023753
C        2.296766   -1.737004    0.019784
C        2.610896   -0.362738   -0.009134
H        2.395917   -2.333177   -0.882744
H        2.393335   -2.294453    0.946968
H        2.924945    0.100166   -0.940708
H        2.924354    0.140147    0.901729

22
Pd-N-t_040, G=-492.945369 a.u., freq(imag)=i686.72
C        2.106651    1.106090   -0.310211
H        2.843438    1.872693   -0.509638
C        2.317718   -0.212201   -0.101913
H        3.345464   -0.579433   -0.173740
N        1.338085   -1.100190    0.217215
C        1.654151   -2.510661    0.128470
H        1.005254   -3.085596    0.798719
H        1.533008   -2.928777   -0.887049
H        2.696018   -2.700214    0.434577
O        0.751173    1.549477   -0.330230
C        0.538585    2.742464    0.433660
H        1.176312    3.542695    0.037288
H       -0.509486    3.024121    0.314991
H        0.774638    2.579636    1.491598
Pd      -0.517399   -0.225494   -0.003247
H       -1.402924   -1.564550    0.117060
C       -2.727789   -0.784692   -0.031643
C       -2.496630    0.610534   -0.118474
H       -3.116048   -1.200567    0.895798
H       -3.026752   -1.329787   -0.924278
H       -2.665461    1.232342    0.757884
H       -2.585219    1.106476   -1.081863

26
Pd-N-t_041, G=-799.021877 a.u., freq(imag)=i526.95
C        0.527753    2.350821   -0.000122
H        0.562458    3.447048   -0.000164
C        1.727600    1.660642   -0.000153
H        2.676730    2.186641   -0.000249
N       -0.689251    1.802356   -0.000047
C       -1.857122    2.662362    0.000084
H       -2.483945    2.485652    0.885026
H       -1.566565    3.723976   -0.000066
H       -2.484249    2.485481   -0.884606
C        2.505810   -0.811146    1.433858
H        2.463921   -1.905953    1.415653
H        3.556373   -0.498439    1.408996
H        2.055588   -0.455802    2.364745
C        2.505838   -0.811398   -1.433708
H        3.556382   -0.498624   -1.408918
H        2.464016   -1.906204   -1.415265
H        2.055592   -0.456283   -2.364672
P        1.574500   -0.093273    0.000001
Pd      -0.794840   -0.285219    0.000008
H       -2.425073   -0.284706   -0.000019
C       -2.229117   -2.041762   -0.000074
C       -0.878997   -2.445952    0.000040
H       -2.810183   -2.098419   -0.915634
H       -2.810332   -2.098417    0.915391
H       -0.425627   -2.802351   -0.920911
H       -0.425787   -2.802324    0.921081

22
Pd-N-t_042, G=-815.957712 a.u., freq(imag)=i625.58
C       -2.397218   -0.461183   -0.409373
H       -3.359021   -0.871000   -0.689652
C       -2.198352    0.873371   -0.147760
H       -3.086005    1.516729   -0.131752
N       -1.020606    1.467188    0.069519
C       -0.988065    2.878381    0.400420
H       -0.626633    3.049642    1.424948
H       -0.320935    3.427886   -0.277435
H       -1.990050    3.326702    0.322525
S       -0.992877   -1.514135   -0.497565
C       -1.003907   -2.434227    1.110449
H       -1.878753   -3.089280    1.127697
H       -0.094727   -3.041165    1.163929
H       -1.043984   -1.733509    1.945866
Pd       0.647069    0.234277   -0.051008
H        1.697611    1.415737    0.258461
C        2.922443    0.290221    0.072540
C        2.412131   -0.995780   -0.200055
H        3.296805    0.520902    1.066289
H        3.367724    0.873660   -0.728837
H        2.373848   -1.736308    0.595047
H        2.447009   -1.385588   -1.213620

22
Pd-N-t_043, G=-877.734848 a.u., freq(imag)=i416.44
C       -2.003114    1.576265   -0.000202
H       -2.718800    2.388589   -0.000344
C       -2.332731    0.291490   -0.000218
H       -3.393083    0.035391   -0.000384
N       -1.417223   -0.833746    0.000002
C       -1.689971   -1.656499   -1.224850
H       -1.042977   -2.534753   -1.210647
H       -2.738706   -1.980193   -1.241103
H       -1.479815   -1.061783   -2.115182
C       -1.690100   -1.656115    1.225089
H       -1.043131   -2.534393    1.211213
H       -1.480002   -1.061128    2.115254
H       -2.738845   -1.979772    1.241351
Cl      -0.336018    2.141800    0.000061
Pd       0.682819   -0.169448    0.000016
H        1.278113   -1.620607   -0.000037
C        2.887447   -0.934602   -0.000049
C        2.758625    0.457861   -0.000054
H        3.111187   -1.464406   -0.922225
H        3.111229   -1.464391    0.922126
H        2.888511    1.013625   -0.926259
H        2.888571    1.013639    0.926135

22
Pd-N-t_044, G=-517.366838 a.u., freq(imag)=i555.23
C        1.724943    1.849086   -0.000199
H        2.241692    2.799410   -0.000297
C        2.257894    0.637193   -0.000110
H        3.342667    0.538963   -0.000133
N        1.483301   -0.590240    0.000010
C        1.832953   -1.379787    1.223687
H        1.271741   -2.315765    1.212097
H        2.907589   -1.603678    1.240187
H        1.569052   -0.806552    2.113853
C        1.832746   -1.379896   -1.223656
H        1.271507   -2.315858   -1.211902
H        1.568727   -0.806726   -2.113829
H        2.907372   -1.603821   -1.240302
F        0.357989    2.013556   -0.000166
Pd      -0.653571   -0.044261    0.000113
H       -1.297829   -1.477291    0.000348
C       -2.833319   -0.873074   -0.000608
C       -2.724626    0.526086    0.000350
H       -3.067517   -1.401255    0.920694
H       -3.067004   -1.400131   -0.922686
H       -2.866301    1.079733    0.926687
H       -2.865989    1.081024   -0.925264

22
Pd-N-t_045, G=-492.979465 a.u., freq(imag)=i598.44
C       -1.333797    1.935549   -0.000011
H       -1.785932    2.935905   -0.000021
C       -2.146779    0.854921   -0.000027
H       -3.233119    0.903482   -0.000036
O       -0.023552    1.908885    0.000016
N       -1.541244   -0.478827   -0.000005
C       -1.947324   -1.232428   -1.212476
H       -1.620446   -0.683771   -2.097023
H       -1.489666   -2.226188   -1.207395
H       -3.042287   -1.341658   -1.245300
C       -1.947371   -1.232406    1.212464
H       -1.620516   -0.683739    2.097013
H       -3.042336   -1.341624    1.245254
H       -1.489724   -2.226171    1.207413
Pd       0.606691   -0.069368    0.000012
H        1.114348   -1.600815    0.000004
C        2.674422   -0.983515    0.000012
C        2.661818    0.428817   -0.000042
H        2.910887   -1.519823   -0.915186
H        2.910918   -1.519752    0.915244
H        2.845668    0.975049   -0.921288
H        2.845699    0.975125    0.921153

26
Pd-N-t_046, G=-532.636282 a.u., freq(imag)=i489.14
C       -1.506610    1.783305   -0.121236
H       -1.967611    2.764482   -0.178381
C       -2.207092    0.654357   -0.053797
H       -3.294616    0.682107   -0.066172
O       -0.129885    1.768010   -0.166816
N       -1.584318   -0.657299    0.022613
C       -2.021782   -1.474998   -1.151177
H       -1.696337   -0.989549   -2.072575
H       -1.573050   -2.467694   -1.082417
H       -3.115331   -1.573284   -1.159975
C        0.533235    3.012693    0.162605
H        0.109064    3.818240   -0.443057
H        0.418305    3.228932    1.228356
H        1.583646    2.877582   -0.089193
C       -2.013573   -1.329210    1.288044
H       -1.566446   -2.323947    1.334022
H       -1.680230   -0.738835    2.142938
H       -3.107161   -1.423276    1.316852
Pd       0.583687   -0.334836   -0.009163
H        0.984199   -1.853406    0.084345
C        2.622283   -1.445363    0.027364
C        2.716874   -0.048174   -0.046840
H        2.759993   -2.049725   -0.865528
H        2.790514   -1.954061    0.973106
H        2.932971    0.425692   -1.002182
H        2.961780    0.520544    0.847812

30
Pd-N-t_047, G=-838.702702 a.u., freq(imag)=i623.69
C        0.697782    2.218039    0.000261
H        0.707556    3.310052    0.000420
C        1.827207    1.509379    0.000257
H        2.782017    2.032796    0.000405
N       -0.641591    1.637916    0.000035
P        1.755163   -0.309199    0.000003
C       -1.356081    2.124975    1.219614
H       -1.377541    3.223046    1.245043
H       -2.381358    1.751499    1.203826
H       -0.846817    1.753710    2.110568
C       -1.355667    2.125035   -1.219768
H       -2.380948    1.751557   -1.204348
H       -1.377118    3.223108   -1.245151
H       -0.846099    1.753816   -2.110566
C        2.754384   -0.839804    1.452991
H        2.805900   -1.932865    1.473355
H        3.771451   -0.437469    1.398467
H        2.279888   -0.497842    2.376606
C        2.754365   -0.839414   -1.453143
H        3.771423   -0.437068   -1.398537
H        2.805909   -1.932468   -1.473785
H        2.279844   -0.497230   -2.376663
Pd      -0.563915   -0.600475   -0.000022
H       -0.504592   -2.207993    0.000004
C       -2.113051   -2.355378    0.000074
C       -2.706624   -1.080613   -0.000098
H       -2.085239   -2.935935    0.919140
H       -2.085153   -2.936149   -0.918854
H       -3.114666   -0.681621    0.925172
H       -3.114548   -0.681842   -0.925517

22
Pd-N-t_048, G=-815.971974 a.u., freq(imag)=i504.82
C       -1.727118    1.759476   -0.000127
H       -2.382186    2.629983   -0.000213
C       -2.294213    0.546767   -0.000134
H       -3.374668    0.399362   -0.000208
N       -1.507982   -0.686784    0.000001
C       -1.846165   -1.475599   -1.215294
H       -1.291938   -2.417069   -1.209067
H       -2.925260   -1.690840   -1.243930
H       -1.573462   -0.897834   -2.099761
C       -1.846317   -1.475434    1.215363
H       -1.292109   -2.416916    1.209324
H       -1.573705   -0.897556    2.099784
H       -2.925419   -1.690651    1.243904
S       -0.007792    2.094537    0.000033
Pd       0.632097   -0.217030    0.000036
H        1.085360   -1.774836    0.000071
C        2.716292   -1.086754   -0.000091
C        2.699332    0.322939   -0.000021
H        2.940358   -1.624660   -0.916502
H        2.940494   -1.624758    0.916230
H        2.882810    0.867897   -0.921411
H        2.882924    0.867794    0.921408

26
Pd-N-t_049, G=-855.628891 a.u., freq(imag)=i200.23
C       -1.729273    1.642465   -0.287867
H       -2.337798    2.536713   -0.391061
C       -2.293191    0.457613   -0.065213
H       -3.377990    0.373158    0.015172
N       -1.572821   -0.797895    0.080286
C       -2.002158   -1.718422   -1.023838
H       -1.509434   -2.682493   -0.891363
H       -3.090488   -1.860340   -0.999291
H       -1.714215   -1.289797   -1.984927
C       -1.950273   -1.397614    1.401100
H       -1.459140   -2.366259    1.502141
H       -1.622345   -0.737367    2.205430
H       -3.038170   -1.533446    1.460972
S        0.021125    1.842835   -0.559451
C        0.476144    2.971856    0.820339
H        0.260498    2.516730    1.787470
H        1.545887    3.169623    0.721577
H       -0.072346    3.909083    0.701396
Pd       0.593161   -0.483587   -0.016976
H        0.860553   -2.008969    0.285226
C        2.659192   -1.519895    0.101940
C        2.747399   -0.148972   -0.139112
H        2.747960   -2.230439   -0.714527
H        2.822383   -1.915831    1.099882
H        2.927983    0.215263   -1.147388
H        2.995951    0.527111    0.675316

18
Pd-N-t_050, G=-739.504051 a.u., freq(imag)=i550.58
C       -1.333588    2.104068    0.000001
H       -1.711123    3.135647   -0.000006
C       -2.298352    1.008728   -0.000051
H       -3.361536    1.233388   -0.000110
O       -0.102241    1.937484    0.000057
P       -1.622126   -0.528429    0.000032
C       -2.894001   -1.840433   -0.000021
H       -3.901566   -1.417474   -0.000391
H       -2.754989   -2.472131   -0.884947
H       -2.755477   -2.471722    0.885277
Pd       0.683470   -0.138606   -0.000000
H        1.287488   -1.604518   -0.000096
C        2.869081   -1.029156    0.000046
C        2.802538    0.369827   -0.000073
H        3.079766   -1.564282   -0.922842
H        3.079741   -1.564158    0.923012
H        2.936908    0.924660   -0.926310
H        2.936897    0.924821    0.926070

14
Pd-N-t_051, G=-756.440152 a.u., freq(imag)=i400.77
C       -2.065622    1.419791   -0.000149
H       -2.772327    2.260401   -0.000253
C       -2.612246    0.032982   -0.000335
H       -3.694009   -0.099504   -0.000654
O       -0.856881    1.635539    0.000137
S       -1.625881   -1.270966    0.000008
Pd       0.506114   -0.136220    0.000161
H        1.401789   -1.419543   -0.000018
C        2.846489   -0.422864   -0.000476
C        2.416304    0.905826   -0.000109
H        3.169762   -0.895773   -0.924536
H        3.170349   -0.896073    0.923225
H        2.401145    1.476874   -0.926499
H        2.401651    1.476491    0.926526

14
Pd-N-t_052, G=-818.672856 a.u., freq(imag)=i329.64
C       -2.596657    0.355920   -0.000302
H       -3.669733    0.249746   -0.000470
C       -1.853827    1.482554   -0.000233
H       -2.421007    2.423505   -0.000422
O       -0.555915    1.609301    0.000036
Cl      -1.724950   -1.216218    0.000067
Pd       0.517013   -0.179676    0.000141
H        1.318918   -1.545188    0.000191
C        2.759560   -0.439221   -0.000810
C        2.338992    0.899904    0.000334
H        3.104728   -0.902477   -0.920325
H        3.105904   -0.903685    0.917651
H        2.330353    1.475467   -0.921212
H        2.331288    1.474107    0.922741

14
Pd-N-t_053, G=-458.292496 a.u., freq(imag)=i42.89
C       -2.585283   -0.174229   -0.026522
H       -3.590390   -0.561865   -0.035092
C       -2.098972    1.076259   -0.037490
H       -2.831410    1.891866   -0.065376
O       -0.832387    1.430462   -0.017847
F       -1.619357   -1.228014    0.013163
Pd       0.372852   -0.277804    0.020165
H        1.168957   -1.629322    0.065170
C        2.593701   -0.188736   -0.133941
C        2.019880    1.065780    0.075843
H        2.862839   -0.517089   -1.133152
H        3.067226   -0.721797    0.683882
H        1.822744    1.739608   -0.752717
H        2.006216    1.511577    1.066679

18
Pd-N-t_054, G=-473.553359 a.u., freq(imag)=i402.03
C        1.645414    1.674285    0.036811
H        2.188516    2.625578    0.078451
C        2.348498    0.551103   -0.204005
H        3.407238    0.468190   -0.416245
O        0.342986    1.746194    0.219709
O        1.608775   -0.662079   -0.344976
C        2.172045   -1.758429    0.388625
H        3.202177   -1.924222    0.050672
H        2.169604   -1.551551    1.464773
H        1.568025   -2.639651    0.166211
Pd      -0.491831   -0.131090   -0.057001
H       -1.098116   -1.592710   -0.264395
C       -2.647957   -0.742100   -0.062584
C       -2.435057    0.623666    0.207485
H       -2.899336   -1.422586    0.745658
H       -2.970236   -1.057615   -1.050589
H       -2.486041    0.995550    1.227213
H       -2.569348    1.365062   -0.575547

22
Pd-N-t_055, G=-779.632191 a.u., freq(imag)=i729.76
C        0.947846    2.238576   -0.000156
H        1.172228    3.315665   -0.000243
C        1.993772    1.349544   -0.000220
H        3.024416    1.693273   -0.000329
O       -0.320810    1.965014   -0.000009
C        2.331203   -1.209413    1.435990
H        1.949613   -0.776997    2.364910
H        2.101712   -2.280308    1.425535
H        3.419277   -1.078926    1.406062
C        2.331073   -1.209770   -1.435877
H        1.949407   -0.777583   -2.364873
H        3.419150   -1.079285   -1.406074
H        2.101572   -2.280659   -1.425134
P        1.526419   -0.362484   -0.000014
Pd      -0.803633   -0.081642    0.000069
H       -1.289263   -1.640820    0.000168
C       -2.795674   -1.238866   -0.000193
C       -2.949171    0.167827    0.000031
H       -2.994414   -1.793683    0.914240
H       -2.994215   -1.793427   -0.914826
H       -3.188286    0.688852    0.922888
H       -3.188160    0.689187   -0.922668

18
Pd-N-t_056, G=-796.565839 a.u., freq(imag)=i623.61
C        2.307881    0.900367   -0.206451
H        3.362032    1.068492   -0.392497
C        1.445056    1.890489    0.164395
H        1.866320    2.891539    0.336432
O        0.160904    1.803916    0.334808
S        1.649118   -0.701575   -0.566610
C        2.127118   -1.715065    0.902069
H        1.775054   -1.242191    1.819966
H        1.678141   -2.705602    0.786878
H        3.216098   -1.807609    0.920426
Pd      -0.637745   -0.080667   -0.088595
H       -1.294531   -1.513359   -0.407913
C       -2.784010   -0.843898   -0.059904
C       -2.643255    0.505128    0.326255
H       -2.967970   -1.603309    0.695614
H       -3.155858   -1.084252   -1.052420
H       -2.668978    0.777626    1.377813
H       -2.863894    1.301095   -0.379813

18
Pd-N-t_057, G=-858.309150 a.u., freq(imag)=i103.71
C       -2.253899   -1.280374   -0.105660
H       -3.040548   -2.018889   -0.170778
C       -2.465095    0.031338   -0.141591
H       -3.471891    0.428613   -0.230915
O       -1.460919    0.968234   -0.103448
C       -1.890455    2.333600    0.188208
H       -2.189458    2.404698    1.236372
H       -1.033589    2.971685   -0.014434
H       -2.717685    2.593213   -0.476489
Cl      -0.644589   -1.976616    0.044523
Pd       0.632141    0.260741    0.015873
H        1.244062    1.666510    0.050999
C        2.882780    0.572423   -0.348186
C        2.601256   -0.643199    0.264143
H        3.281465    1.402033    0.228730
H        2.965563    0.651941   -1.428828
H        2.746332   -0.768238    1.334921
H        2.535088   -1.551797   -0.330529

18
Pd-N-t_058, G=-497.939432 a.u., freq(imag)=i103.82
C        1.960371    1.646805   -0.028896
H        2.522072    2.569055   -0.042345
C        2.426518    0.409974   -0.137839
H        3.486083    0.204538   -0.245742
O        1.579279   -0.678571   -0.171244
C        2.176248   -1.950368    0.217046
H        2.385484   -1.948013    1.289443
H        1.446494   -2.717029   -0.035068
H        3.091758   -2.099738   -0.360751
F        0.598932    1.849863    0.101502
Pd      -0.557802   -0.146798   -0.013783
H       -1.151318   -1.556333   -0.090819
C       -2.823300   -0.636139   -0.164220
C       -2.545182    0.677982    0.197825
H       -3.119967   -1.364766    0.585518
H       -3.014351   -0.900851   -1.200640
H       -2.617099    0.988138    1.238566
H       -2.562792    1.468003   -0.551216

26
Pd-N-t_059, G=-819.285514 a.u., freq(imag)=i621.24
C       -0.938525    2.237132   -0.069243
H       -1.061111    3.317186   -0.096273
C       -1.959570    1.375132   -0.039670
H       -2.970725    1.774313   -0.053366
O        0.375852    1.824043   -0.092024
C       -2.573484   -1.118698   -1.418679
H       -2.150053   -0.742454   -2.353714
H       -2.480784   -2.209187   -1.406675
H       -3.634515   -0.852140   -1.370301
C        1.368203    2.865048    0.096040
H        1.177547    3.681534   -0.605543
H        1.337767    3.225295    1.127886
H        2.333548    2.411802   -0.119768
C       -2.559364   -1.033088    1.489660
H       -2.468224   -2.122637    1.539489
H       -2.125927   -0.604604    2.397215
H       -3.620449   -0.767611    1.436736
P       -1.653821   -0.411965    0.011470
Pd       0.712315   -0.408663   -0.006212
H        0.958505   -1.999066    0.041440
C        2.474362   -1.951875    0.019463
C        2.885806   -0.602454   -0.023498
H        2.537199   -2.555173   -0.884193
H        2.560286   -2.503743    0.953578
H        3.216487   -0.173299   -0.966830
H        3.239912   -0.121764    0.885787

18
Pd-N-t_060, G=-796.548988 a.u., freq(imag)=i164.99
C        2.029304    1.422341   -0.064756
H        2.778558    2.210497   -0.097848
C        2.450882    0.164253   -0.207921
H        3.479271   -0.147620   -0.361905
O        1.526266   -0.897848   -0.260339
C        1.993782   -2.106824    0.360347
H        2.086518   -1.974385    1.443559
H        1.262960   -2.881861    0.132810
H        2.967263   -2.376836   -0.065482
S        0.364107    1.943844    0.153121
Pd      -0.559864   -0.274911   -0.050227
H       -1.113741   -1.776269   -0.170561
C       -2.735799   -0.769791   -0.053713
C       -2.497875    0.603829    0.117108
H       -3.001233   -1.387430    0.798258
H       -3.029654   -1.157460   -1.023987
H       -2.557562    1.050899    1.104941
H       -2.596221    1.284797   -0.722949

22
Pd-N-t_061, G=-836.203460 a.u., freq(imag)=i82.74
C        2.236749    0.835761   -0.494694
H        3.101494    1.440521   -0.746689
C        2.381911   -0.472506   -0.277815
H        3.347739   -0.968055   -0.327271
O        1.324410   -1.308617   -0.006021
C        1.675100   -2.637662    0.482692
H        2.069895   -2.559393    1.498394
H        0.756199   -3.218438    0.470207
H        2.411141   -3.081010   -0.192181
S        0.652818    1.648117   -0.516274
C        0.762361    2.725516    0.974357
H        1.580853    3.434218    0.831283
H       -0.179947    3.274959    1.036781
H        0.918849    2.132105    1.875640
Pd      -0.688572   -0.413885    0.025503
H       -1.359822   -1.763706    0.377095
C       -2.902976   -0.491189   -0.436151
C       -2.571901    0.688444    0.219072
H       -3.392927   -1.301672    0.093269
H       -2.925970   -0.543807   -1.521753
H       -2.764050    0.799696    1.283644
H       -2.416970    1.602171   -0.347770

18
Pd-N-t_062, G=-1062.479578 a.u., freq(imag)=i469.20
C       -1.717021    1.930041    0.000370
H       -2.298107    2.853177    0.000632
C       -2.444430    0.696018    0.000483
H       -3.531807    0.726528    0.000904
S       -0.062107    2.112654   -0.000162
P       -1.559732   -0.742625   -0.000190
C       -2.655219   -2.203384    0.000188
H       -3.708472   -1.911883    0.000495
H       -2.438586   -2.813083   -0.884789
H       -2.438051   -2.812992    0.885100
Pd       0.695694   -0.266899   -0.000258
H        1.210996   -1.778664   -0.000153
C        2.886553   -1.148361    0.000587
C        2.841180    0.248061    0.000491
H        3.074142   -1.690409   -0.922428
H        3.073423   -1.690321    0.923800
H        2.989278    0.798775   -0.925700
H        2.988592    0.798903    0.926714

22
Pd-N-t_063, G=-1164.385530 a.u., freq(imag)=i651.51
C        1.608917    2.119860    0.000271
H        2.051462    3.109514    0.000404
C        2.268973    0.966440    0.000278
H        3.357628    1.024851    0.000428
P        1.468983   -0.677651    0.000003
C        2.199593   -1.533434    1.457219
H        1.838061   -2.566157    1.481524
H        3.293030   -1.541071    1.401604
H        1.886927   -1.033859    2.378059
C        2.199816   -1.533017   -1.457350
H        1.838025   -2.565635   -1.482208
H        1.887557   -1.032967   -2.378070
H        3.293234   -1.540957   -1.401409
Cl      -0.163206    2.235864    0.000029
Pd      -0.845188   -0.201668   -0.000136
H       -1.355998   -1.721641   -0.000110
C       -2.889087   -1.371831    0.000439
C       -3.028207    0.027844   -0.000080
H       -3.056197   -1.925909    0.921783
H       -3.056599   -1.926617   -0.920407
H       -3.259277    0.548904    0.926241
H       -3.259444    0.548146   -0.926788

22
Pd-N-t_064, G=-1102.624342 a.u., freq(imag)=i725.13
C       -1.353575    2.183499    0.000124
H       -1.761626    3.195618    0.000179
C       -2.207798    1.133331    0.000196
H       -3.286294    1.285237    0.000305
P       -1.512916   -0.522966    0.000016
C       -2.266076   -1.404772   -1.440565
H       -1.951902   -2.453415   -1.442851
H       -3.360421   -1.358721   -1.401592
H       -1.923108   -0.935084   -2.366482
C       -2.266201   -1.405174    1.440279
H       -1.952072   -2.453831    1.442257
H       -1.923271   -0.935792    2.366365
H       -3.360541   -1.359066    1.401252
S        0.394690    2.136256   -0.000059
Pd       0.794412   -0.237718    0.000017
H        1.173714   -1.832606    0.000210
C        2.776322   -1.418263   -0.000047
C        2.961988   -0.019264    0.000055
H        2.943026   -1.979191   -0.915981
H        2.942976   -1.979311    0.915819
H        3.213673    0.494790   -0.922853
H        3.213632    0.494669    0.923042

26
Pd-N-t_065, G=-1142.280184 a.u., freq(imag)=i633.78
C       -1.046468    2.261825   -0.260637
H       -1.235984    3.330908   -0.335684
C       -2.028225    1.372247   -0.083481
H       -3.056769    1.727826   -0.018038
P       -1.697261   -0.418978    0.066869
C       -2.684438   -1.202043   -1.275832
H       -2.604941   -2.290152   -1.190348
H       -3.738988   -0.915651   -1.205929
H       -2.291631   -0.900021   -2.250354
C       -2.557426   -0.913687    1.617582
H       -2.478352   -1.998368    1.739454
H       -2.083434   -0.432327    2.477170
H       -3.616083   -0.635533    1.584827
S        0.666164    1.805122   -0.533624
C        1.502776    2.761684    0.794538
H        2.574910    2.595398    0.669997
H        1.286741    3.823169    0.651681
H        1.177813    2.429399    1.780957
Pd       0.641445   -0.585986   -0.033206
H        0.641951   -2.176363    0.224242
C        2.295665   -2.242214    0.122549
C        2.812199   -0.955368   -0.099846
H        2.233911   -2.948474   -0.701595
H        2.349786   -2.681036    1.115702
H        3.128700   -0.665898   -1.098653
H        3.241690   -0.399445    0.729777

14
Pd-N-t_066, G=-1141.667234 a.u., freq(imag)=i691.07
C        2.554124   -0.530701    0.000131
H        3.544676   -0.986523    0.000237
C        2.543687    0.806043    0.000142
H        3.393374    1.473865    0.000219
S        1.231109   -1.670231   -0.000088
Cl       1.002096    1.709392   -0.000024
Pd      -0.620128   -0.165421   -0.000047
H       -1.674462   -1.373390    0.000496
C       -2.911248   -0.409225    0.000245
C       -2.492189    0.938787   -0.000085
H       -3.301064   -0.845018    0.917228
H       -3.301455   -0.845401   -0.916396
H       -2.517266    1.510422    0.923989
H       -2.517513    1.510024   -0.924401

18
Pd-N-t_067, G=-1119.555741 a.u., freq(imag)=i658.44
C        2.490190    0.281886   -0.370774
C        2.385923   -1.028421   -0.071817
S        1.047261    1.309189   -0.538050
S        0.949850   -1.958315    0.267708
C        1.172304    2.377279    0.957278
H        2.079192    2.982879    0.883893
H        0.298569    3.034054    0.970089
H        1.197852    1.762856    1.858147
H        3.437284    0.760542   -0.601407
H        3.309598   -1.607768   -0.035914
Pd      -0.709393   -0.272343   -0.018987
H       -1.858377   -1.356704    0.298010
C       -3.000045   -0.174110    0.068954
C       -2.412318    1.073436   -0.221006
H       -3.401053   -0.360260    1.061741
H       -3.465344   -0.746721   -0.728872
H       -2.334603    1.824413    0.561011
H       -2.401149    1.440077   -1.243633

18
Pd-N-t_068, G=-1181.310198 a.u., freq(imag)=i433.13
C        2.507428    0.371966   -0.180073
H        3.577777    0.189214   -0.245732
C        2.089176    1.612988    0.047981
H        2.747719    2.464479    0.174015
S        1.475316   -1.038387   -0.528984
C        1.990221   -2.192651    0.810460
H        1.421347   -3.111785    0.655067
H        3.056053   -2.401792    0.695342
H        1.776884   -1.771205    1.792737
Cl       0.394761    2.078469    0.181582
Pd      -0.739442   -0.182912   -0.074270
H       -1.416681   -1.590829   -0.212295
C       -2.991890   -0.865073    0.004576
C       -2.797416    0.500948    0.220436
H       -3.168087   -1.532381    0.844459
H       -3.301589   -1.227435   -0.972373
H       -2.817659    0.899652    1.232386
H       -2.962519    1.207165   -0.590628

20
Pd-N-t_069, G=-996.660137 a.u., freq(imag)=i88.78
C       -1.583185    0.788205   -0.019482
C       -1.789961   -0.585294   -0.004980
C       -3.085051   -1.094509    0.039937
C       -4.157533   -0.200673    0.069476
C       -3.935837    1.178429    0.054192
C       -2.635631    1.686382    0.009255
H       -3.248588   -2.166851    0.051070
H       -5.169288   -0.590648    0.104727
H       -4.774321    1.866411    0.077553
H       -2.431077    2.751647   -0.003473
F       -0.295071    1.287430   -0.063796
Cl      -0.418120   -1.714023   -0.050636
Pd       1.528427   -0.151883   -0.022475
H        2.584950   -1.252297   -0.023638
C        3.807663    0.252698    0.279164
C        3.086864    1.372676   -0.111928
H        4.403623   -0.301184   -0.441451
H        3.997697    0.046506    1.329068
H        3.102027    1.703364   -1.148604
H        2.747030    2.093695    0.629750

22
Pd-N-t_070, G=-973.337673 a.u., freq(imag)=i101.61
C       -3.902911    1.231855   -0.070559
C       -4.552164   -0.026058   -0.065593
C       -3.962879   -1.271336   -0.027809
C       -2.558244    1.540488   -0.043705
C       -2.583301   -1.570109    0.013339
C       -1.392289    0.709614   -0.005246
C       -1.510179   -0.714814    0.019943
H       -4.565532    2.093255   -0.100483
H       -5.638099   -0.000494   -0.093368
H       -4.623896   -2.133150   -0.028316
H       -2.324297    2.601673   -0.054832
H       -2.312853   -2.622709    0.042905
F       -0.313521   -1.394246    0.063397
S        0.120392    1.513948    0.017819
Pd       1.759316   -0.351035    0.064120
H        2.650791   -1.611826    0.217474
C        3.873839   -0.095689   -0.614901
C        3.502079    0.906531    0.286184
H        3.771846    0.051813   -1.687158
H        4.529812   -0.902384   -0.305034
H        3.182333    1.880816   -0.073030
H        3.813084    0.852757    1.326717

20
Pd-N-t_071, G=-934.906225 a.u., freq(imag)=i640.46
C        1.588961   -0.749557   -0.000063
C        1.672211    0.642513   -0.000013
C        2.986956    1.155735    0.000131
C        4.099535    0.317799    0.000199
C        3.950152   -1.072928    0.000134
C        2.665367   -1.618488   -0.000001
H        3.114847    2.234182    0.000183
H        5.094122    0.755453    0.000309
H        4.816864   -1.726509    0.000193
H        2.491244   -2.689808   -0.000052
F        0.318095   -1.339919   -0.000191
S        0.271833    1.727470   -0.000166
Pd      -1.434842    0.065984   -0.000060
H       -2.694015    1.071143    0.000391
C       -3.736258    0.023891    0.000509
C       -3.135780   -1.260693   -0.000051
H       -4.199304    0.387816   -0.914835
H       -4.198737    0.387304    0.916342
H       -3.090949   -1.832082   -0.924073
H       -3.090373   -1.832658    0.923587

24
Pd-N-t_072, G=-974.560931 a.u., freq(imag)=i573.05
C        1.553846   -0.903145    0.231906
C        1.712043    0.407994   -0.212197
C        3.002535    0.825198   -0.567832
C        4.080500   -0.052296   -0.450052
C        3.880744   -1.356740    0.009284
C        2.600694   -1.798437    0.353960
H        3.152584    1.833978   -0.940494
H        5.075249    0.281224   -0.726579
H        4.719238   -2.040439    0.093986
H        2.413378   -2.807460    0.705127
F        0.286095   -1.354154    0.565849
S        0.325410    1.542016   -0.370595
C        0.408016    2.464659    1.224422
H        1.349381    3.016811    1.253869
H       -0.428918    3.166919    1.220184
H        0.331382    1.787852    2.076033
Pd      -1.496873   -0.042828   -0.084313
H       -2.680941    0.880258   -0.549308
C       -3.810599   -0.294577   -0.366387
C       -3.145871   -1.429339    0.120250
H       -4.088094   -0.235630   -1.416374
H       -4.380536    0.334185    0.314014
H       -2.896526   -2.244308   -0.556670
H       -3.182911   -1.668052    1.181359

26
Pd-N-t_073, G=-1030.134134 a.u., freq(imag)=i417.60
C        4.467089   -0.074689    0.328673
C        3.867915   -1.293471    0.469984
C        2.512771   -1.634416    0.177799
C        3.853230    1.120493   -0.153601
C        1.446937   -0.828588   -0.097530
C        2.534689    1.411028   -0.355448
C        1.326533    0.628477   -0.113365
H        5.530276   -0.012994    0.543841
H        4.488807   -2.125316    0.790386
H        2.298589   -2.699612    0.200383
H        4.542420    1.929422   -0.385367
H        2.340756    2.401928   -0.750733
N        0.151978    1.207841    0.002096
C        0.081991    2.676796    0.032091
H        0.183728    3.096783   -0.977531
H       -0.888012    2.974166    0.423666
H        0.858715    3.106059    0.674609
Cl      -0.059388   -1.729828   -0.429996
Pd      -1.668275    0.113637    0.034733
H       -2.614327    1.333394    0.307209
C       -3.977265    0.268596    0.313504
C       -3.512885   -1.028012    0.073655
H       -4.429315    0.845386   -0.489002
H       -4.223152    0.584117    1.323953
H       -3.607275   -1.460948   -0.919819
H       -3.400851   -1.724779    0.901376

26
Pd-N-t_074, G=-669.774934 a.u., freq(imag)=i557.32
C       -4.430634   -0.333869   -0.000230
C       -3.777501   -1.534075   -0.000155
C       -2.368945   -1.750175    0.000047
C       -3.842680    0.967000   -0.000126
C       -1.356086   -0.846764    0.000137
C       -2.532922    1.364779    0.000009
C       -1.295105    0.605974    0.000071
H       -5.516592   -0.360656   -0.000368
H       -4.382174   -2.436172   -0.000236
H       -2.037887   -2.785602    0.000141
H       -4.560072    1.784413   -0.000169
H       -2.392160    2.438376    0.000056
N       -0.109104    1.182843    0.000099
C       -0.017761    2.647927    0.000111
H       -0.489526    3.079846    0.892004
H        1.030677    2.936588    0.000263
H       -0.489280    3.079844   -0.891914
F       -0.107037   -1.443132    0.000349
Pd       1.650696   -0.004947    0.000026
H        2.776879    1.089704   -0.000305
C        3.978421   -0.008117   -0.000363
C        3.382129   -1.278310   -0.000090
H        4.389127    0.399067    0.920578
H        4.388837    0.398830   -0.921537
H        3.322022   -1.847169    0.925704
H        3.321721   -1.847418   -0.925712

34
Pd-N-t_075, G=-704.448306 a.u., freq(imag)=i347.86
C        3.484078   -1.287361   -0.934999
C        2.163000   -1.561671   -0.452500
C        1.220382   -0.725154    0.074178
C        4.246159   -0.175222   -0.724355
C        1.331893    0.739775    0.178990
C        3.863722    0.986087    0.016125
C        2.620688    1.372022    0.422451
H        3.952404   -2.111752   -1.466425
H        1.883843   -2.604435   -0.549688
H        5.265019   -0.189384   -1.101637
H        4.672784    1.670479    0.261881
C        0.252844    2.894186    0.243883
H        1.031162    3.324682   -0.396860
H       -0.712592    3.291445   -0.062494
H        0.437222    3.210941    1.279363
H        2.566748    2.314332    0.959011
C       -0.400266   -2.614108    0.088947
H       -0.370571   -2.666142   -1.000930
H        0.283342   -3.359240    0.515544
H       -1.408596   -2.848755    0.431073
C       -0.112949   -1.201408    2.038969
H        0.088826   -0.190159    2.392104
H       -1.108778   -1.500093    2.371670
H        0.632758   -1.891265    2.453605
N        0.219473    1.432629    0.138104
N       -0.070785   -1.240088    0.538875
Pd      -1.534526    0.312516   -0.134802
H       -2.433598    1.537804   -0.555772
C       -3.762975    0.391511   -0.754276
C       -3.306408   -0.893884   -0.448783
H       -3.864246    0.706704   -1.788925
H       -4.346351    0.954005   -0.030842
H       -3.067829   -1.584804   -1.253695
H       -3.555179   -1.336517    0.513261

24
Pd-N-t_076, G=-606.486551 a.u., freq(imag)=i428.98
C        3.781369   -1.190020    0.000010
C        2.558408   -1.778607   -0.000008
C        1.374039   -0.951811   -0.000009
C        1.537262    0.559962   -0.000003
C        2.886497    1.102938    0.000019
C        3.944761    0.257076    0.000026
H        4.677169   -1.804261    0.000012
H        2.421618   -2.854438   -0.000018
H        3.045227    2.173803    0.000038
H        4.953976    0.656974    0.000046
O        0.227154   -1.440549   -0.000020
N        0.417259    1.220660   -0.000019
C        0.346501    2.676481   -0.000018
H       -0.223499    2.986126   -0.882177
H       -0.223272    2.986134    0.882288
H        1.317251    3.173751   -0.000146
Pd      -1.358312    0.033699   -0.000006
H       -2.446827    1.171090   -0.000003
C       -3.675799   -0.051162    0.000052
C       -3.038183   -1.298158    0.000002
H       -4.085620    0.354531   -0.921112
H       -4.085556    0.354491    0.921262
H       -2.947692   -1.864363   -0.924536
H       -2.947627   -1.864411    0.924505

26
Pd-N-t_077, G=-645.396642 a.u., freq(imag)=i608.55
C       -3.608873   -1.604227   -0.000148
C       -2.227164   -1.785582   -0.000100
C       -1.154382   -0.867638    0.000020
C       -4.348464   -0.426978   -0.000025
C       -1.270225    0.614377    0.000002
C       -3.825791    0.871280    0.000168
C       -2.512022    1.316834    0.000191
H       -4.186859   -2.527316   -0.000274
H       -1.874774   -2.814196   -0.000161
H       -5.431323   -0.520373   -0.000053
H       -4.567158    1.669521    0.000318
O        0.032867   -1.366221    0.000122
N       -0.096127    1.247879   -0.000127
H       -2.417496    2.396820    0.000376
C       -0.057244    2.702453   -0.000149
H       -0.549532    3.127166   -0.888697
H       -0.548919    3.127173    0.888737
H        0.981336    3.030418   -0.000508
Pd       1.586273    0.014014   -0.000007
H        2.753161    1.115088   -0.000185
C        3.853049   -0.094249    0.000034
C        3.214264   -1.352883    0.000084
H        4.307265    0.277502    0.915059
H        4.307199    0.277426   -0.915051
H        3.144811   -1.924750    0.921779
H        3.144826   -1.924839   -0.921557

30
Pd-N-t_078, G=-685.035435 a.u., freq(imag)=i487.23
C        3.727629   -1.318077   -0.444656
C        2.347051   -1.588908   -0.221588
C        1.303516   -0.745792    0.054091
C        4.401284   -0.139512   -0.281557
C        1.298722    0.723668    0.101690
C        3.841365    1.095491    0.147038
C        2.531800    1.454418    0.317441
H        4.313076   -2.183453   -0.743346
H        2.093974   -2.639114   -0.310636
H        5.473650   -0.149199   -0.454087
H        4.562621    1.882220    0.356845
O        0.042096   -1.266184    0.276464
N        0.137981    1.341493    0.022070
H        2.382342    2.472275    0.658486
C        0.088019    2.807111    0.038329
H       -0.909254    3.128728   -0.254323
H        0.290897    3.201884    1.043065
H        0.810329    3.242444   -0.662278
C       -0.135905   -2.684637    0.489039
H        0.564705   -3.034998    1.251058
H       -1.157896   -2.799632    0.843970
H       -0.000273   -3.232701   -0.447555
Pd      -1.613607    0.182845   -0.033158
H       -2.658241    1.339594   -0.233257
C       -3.921123    0.253105   -0.283103
C       -3.395167   -1.032682   -0.096599
H       -4.202083    0.588126   -1.278265
H       -4.406930    0.767738    0.542029
H       -3.277935   -1.693850   -0.952606
H       -3.478831   -1.507006    0.879225

34
Pd-N-t_079, G=-991.083671 a.u., freq(imag)=i59.73
C       -3.681619    1.076627   -0.990006
C       -2.360895    1.428467   -0.561086
C       -1.366119    0.658197   -0.021899
C       -4.382276   -0.050605   -0.669492
C       -1.401962   -0.796584    0.173140
C       -3.929345   -1.124955    0.159852
C       -2.660406   -1.437575    0.547640
H       -4.201937    1.839574   -1.563448
H       -2.123648    2.477598   -0.718289
H       -5.412954   -0.111791   -1.008903
H       -4.707600   -1.799243    0.511117
C       -0.332447   -2.943593    0.326343
H       -1.184640   -3.387281   -0.200096
H        0.584033   -3.385101   -0.054356
H       -0.411397   -3.186823    1.394398
H       -2.559479   -2.306842    1.189978
C        0.338769    3.078740   -0.309487
H        0.279660    3.030319   -1.400566
H       -0.455029    3.728024    0.073910
H        1.299926    3.528487   -0.039053
C        0.155426    1.688019    2.234743
H        0.021757    0.736544    2.756710
H        1.087872    2.142224    2.584935
H       -0.680290    2.353469    2.473136
N       -0.280232   -1.485320    0.124930
P        0.276107    1.387013    0.413886
Pd       1.595593   -0.560477   -0.207174
H        2.197641   -1.958991   -0.590467
C        3.859530   -0.315172   -0.045001
C        3.386093    0.572753   -0.984217
H        4.299643   -1.261232   -0.338540
H        4.012026   -0.014301    0.988525
H        3.411232    0.329262   -2.043364
H        3.217438    1.614188   -0.731598

24
Pd-N-t_080, G=-929.453523 a.u., freq(imag)=i62.16
C        1.508794   -0.912861   -0.007250
C        1.565540    0.589374   -0.015812
C        2.883273    1.212085    0.038390
C        4.003632    0.451767    0.099735
C        3.935854   -0.991235    0.107874
C        2.738456   -1.642434    0.061820
H        2.969996    2.289610    0.051026
H        4.977204    0.929123    0.150815
H        4.860038   -1.559230    0.154927
H        2.688094   -2.725956    0.071008
N        0.435589    1.247794   -0.064707
C        0.371124    2.707874   -0.123382
H        1.333517    3.195491   -0.273915
H       -0.302945    2.978523   -0.940760
H       -0.084254    3.067298    0.806069
S        0.059485   -1.744807   -0.098082
Pd      -1.421538    0.241108   -0.032326
H       -2.191898    1.588448    0.038483
C       -3.532669   -0.264348    0.725826
C       -3.279815   -0.982198   -0.420161
H       -4.115729    0.649886    0.699478
H       -3.338772   -0.686420    1.709149
H       -3.630769   -0.631049   -1.387767
H       -2.939721   -2.012506   -0.371475

26
Pd-N-t_081, G=-968.373363 a.u., freq(imag)=i481.25
C        4.491410   -0.141008   -0.053060
C        3.856710   -1.357038   -0.208692
C        2.484059   -1.655221   -0.143078
C        3.855153    1.087696    0.203393
C        1.348384   -0.857386    0.007874
C        2.513743    1.402603    0.246794
C        1.323506    0.618627    0.028767
H        5.577384   -0.131103   -0.099837
H        4.499417   -2.219695   -0.374974
H        2.254848   -2.714890   -0.230624
H        4.522642    1.927312    0.392129
H        2.319900    2.441141    0.488320
N        0.143696    1.216462   -0.103772
C        0.087666    2.675950   -0.183658
H        0.836912    3.075142   -0.880972
H       -0.898623    2.969444   -0.536668
H        0.249211    3.147176    0.798087
S       -0.161342   -1.714852    0.132500
Pd      -1.643823    0.127113   -0.013493
H       -2.630948    1.403539   -0.083358
C       -3.912950    0.206355   -0.017670
C       -3.405248   -1.103159    0.061111
H       -4.308417    0.578191   -0.958304
H       -4.310099    0.687333    0.871335
H       -3.386700   -1.731857   -0.824625
H       -3.388680   -1.621062    1.015866

30
Pd-N-t_082, G=-1008.025483 a.u., freq(imag)=i258.85
C       -4.372878    0.024093   -0.665949
C       -3.710306   -1.113062   -1.026260
C       -2.383160   -1.499045   -0.652167
C       -3.871754    1.078535    0.162998
C       -1.369456   -0.762051   -0.104061
C       -2.590872    1.350782    0.540926
C       -1.345405    0.678337    0.176744
H       -5.409617    0.117554   -0.978352
H       -4.260308   -1.851653   -1.603153
H       -2.142415   -2.539138   -0.860338
H       -4.623738    1.775807    0.525991
H       -2.464706    2.216193    1.183772
N       -0.196861    1.313888    0.195764
C       -0.177519    2.758783    0.467145
H       -0.301096    2.958608    1.540135
H        0.784084    3.161960    0.159231
H       -0.968451    3.282361   -0.081371
S        0.172342   -1.668811    0.186900
C        0.127801   -1.867295    2.018233
H        1.062461   -2.357830    2.299854
H        0.053750   -0.898434    2.513906
H       -0.716140   -2.507721    2.281846
Pd       1.615768    0.268045   -0.144913
H        2.461882    1.584352   -0.360587
C        3.860210    0.444584   -0.676045
C        3.430527   -0.875756   -0.532765
H        4.403937    0.936361    0.125144
H        3.967623    0.884218   -1.663287
H        3.651871   -1.420143    0.382040
H        3.212968   -1.476248   -1.412365

24
Pd-N-t_083, G=-991.671434 a.u., freq(imag)=i639.64
C        1.664371   -0.807386    0.000002
C        1.523531    0.605358    0.000001
C        2.779457    1.289866   -0.000002
C        3.994754    0.616275   -0.000002
C        4.062279   -0.780097    0.000000
C        2.864647   -1.497527    0.000002
H        2.782125    2.372990   -0.000004
H        4.912588    1.199761   -0.000004
H        5.013925   -1.301333    0.000000
H        2.861546   -2.583445    0.000003
N        0.313635    1.225705    0.000002
C        0.322077    2.679738    0.000003
H        0.827707    3.096237   -0.887682
H       -0.702901    3.050538   -0.000002
H        0.827700    3.096236    0.887692
Cl       0.156303   -1.790293    0.000003
Pd      -1.423470    0.095614   -0.000003
H       -2.431744    1.330894    0.000011
C       -3.703706    0.348770    0.000007
C       -3.283899   -0.996611   -0.000002
H       -4.086260    0.791498   -0.916283
H       -4.086255    0.791488    0.916303
H       -3.316241   -1.569179   -0.923516
H       -3.316234   -1.569187    0.923508

32
Pd-N-t_084, G=-665.974796 a.u., freq(imag)=i370.50
C        2.857729   -1.051858    0.000360
C        1.574782   -0.514597    0.000076
C        1.344870    0.890622   -0.000078
C        2.512320    1.709592    0.000219
C        3.788333    1.158298    0.000562
C        3.984113   -0.225391    0.000623
H        2.991544   -2.131199    0.000384
H        2.404330    2.787844    0.000203
H        4.648007    1.825302    0.000792
H        4.981718   -0.653242    0.000888
C       -0.108831    2.799925   -0.000703
H       -1.172143    3.045729   -0.001285
H        0.338435    3.282530    0.886467
H        0.339345    3.282346   -0.887505
C        0.365033   -2.251952   -1.219596
H       -0.537465   -2.867411   -1.216053
H        0.362450   -1.609047   -2.101288
H        1.246969   -2.905025   -1.256387
N        0.069681    1.364632   -0.000512
N        0.386168   -1.397966   -0.000296
C        0.364815   -2.252945    1.218298
H       -0.537698   -2.868372    1.214081
H        1.246705   -2.906095    1.254733
H        0.362087   -1.610764    2.100518
Pd      -1.374640   -0.123096   -0.000004
H       -2.388356   -1.374983    0.000379
C       -3.638785   -0.096255    0.000984
C       -3.063208    1.184905    0.000404
H       -4.050752   -0.508077    0.917399
H       -4.051664   -0.508447   -0.914854
H       -3.013576    1.756532    0.923015
H       -3.014440    1.756069   -0.922545

26
Pd-N-t_085, G=-645.396642 a.u., freq(imag)=i608.56
C       -3.608873   -1.604227   -0.000149
C       -2.227164   -1.785582   -0.000100
C       -1.154382   -0.867637    0.000021
C       -4.348464   -0.426978   -0.000026
C       -1.270226    0.614377    0.000002
C       -3.825792    0.871280    0.000168
C       -2.512023    1.316834    0.000191
H       -4.186859   -2.527316   -0.000275
H       -1.874774   -2.814196   -0.000160
H       -5.431323   -0.520373   -0.000056
H       -4.567159    1.669521    0.000318
O        0.032867   -1.366220    0.000124
N       -0.096127    1.247879   -0.000127
C       -0.057244    2.702453   -0.000149
H       -0.548919    3.127173    0.888738
H        0.981335    3.030419   -0.000507
H       -0.549532    3.127167   -0.888696
H       -2.417497    2.396820    0.000377
Pd       1.586273    0.014014   -0.000007
H        2.753161    1.115087   -0.000188
C        3.853048   -0.094248    0.000030
C        3.214264   -1.352883    0.000084
H        4.307267    0.277504    0.915053
H        4.307196    0.277425   -0.915057
H        3.144813   -1.924748    0.921781
H        3.144824   -1.924841   -0.921555

28
Pd-N-t_086, G=-646.558055 a.u., freq(imag)=i641.69
C       -2.673357    1.471645   -0.000040
C       -1.509299    0.723456   -0.000040
C       -1.492305   -0.701574    0.000024
C       -2.770006   -1.319033    0.000206
C       -3.947228   -0.569556    0.000228
C       -3.917919    0.822035    0.000094
H       -2.636576    2.555628   -0.000123
H       -2.831982   -2.401008    0.000301
H       -4.901472   -1.091450    0.000353
H       -4.833079    1.405682    0.000111
C       -0.336223   -2.811483   -0.000396
H        0.682243   -3.203385   -0.000826
H       -0.851272   -3.219711    0.886977
H       -0.851904   -3.219431   -0.887526
C       -0.126247    2.730446   -0.000301
H        0.937222    2.966148   -0.000225
H       -0.599615    3.147918   -0.896372
H       -0.599792    3.148180    0.895553
N       -0.299579   -1.363673   -0.000253
O       -0.225942    1.309527   -0.000104
Pd       1.371985   -0.166790    0.000094
H        2.465580   -1.332720    0.000311
C        3.651756   -0.314686    0.000062
C        3.169256    1.014053    0.000091
H        4.067880   -0.730852   -0.914567
H        4.068183   -0.730831    0.914564
H        3.193607    1.587934   -0.923503
H        3.193703    1.587929    0.923685

32
Pd-N-t_087, G=-952.623414 a.u., freq(imag)=i659.18
C        3.045235    0.776659   -0.000003
C        1.713022    0.348329    0.000004
C        1.367033   -1.044609    0.000003
C        2.472022   -1.953208   -0.000022
C        3.783377   -1.500382   -0.000030
C        4.097867   -0.133798   -0.000019
H        3.262787    1.844163    0.000002
H        2.289549   -3.020965   -0.000033
H        4.587152   -2.234252   -0.000047
H        5.129422    0.204345   -0.000025
C       -0.186487   -2.868332    0.000037
H       -1.259631   -3.058874    0.000086
H        0.236991   -3.370639   -0.887170
H        0.237071   -3.370639    0.887205
C        0.512808    2.616953    1.443825
H       -0.287010    3.364566    1.445315
H        0.449852    2.033958    2.366667
H        1.481466    3.127944    1.413044
N        0.063898   -1.438656    0.000029
C        0.512754    2.616877   -1.443876
H       -0.287058    3.364496   -1.445373
H        1.481417    3.127861   -1.413162
H        0.449755    2.033832   -2.366683
P        0.312687    1.481012    0.000009
Pd      -1.466119    0.004443    0.000027
H       -2.618126    1.158396    0.000044
C       -3.778600   -0.001361   -0.000061
C       -3.218868   -1.293766   -0.000054
H       -4.209782    0.396293   -0.915316
H       -4.209869    0.396265    0.915166
H       -3.175504   -1.862932   -0.924298
H       -3.175581   -1.862958    0.924179

26
Pd-N-t_088, G=-968.373363 a.u., freq(imag)=i481.44
C        3.855167    1.087722   -0.203299
C        4.491433   -0.141007    0.053011
C        3.856735   -1.357048    0.208565
C        2.513756    1.402632   -0.246666
C        2.484080   -1.655217    0.142998
C        1.323509    0.618639   -0.028759
C        1.348397   -0.857376   -0.007867
H        4.522652    1.927362   -0.391939
H        5.577408   -0.131106    0.099752
H        4.499444   -2.219721    0.374753
H        2.319927    2.441201   -0.488065
H        2.254870   -2.714889    0.230506
S       -0.161327   -1.714862   -0.132404
N        0.143686    1.216468    0.103707
C        0.087651    2.675957    0.183586
H        0.249442    3.147192   -0.798114
H       -0.898718    2.969464    0.536359
H        0.836735    3.075135    0.881084
Pd      -1.643828    0.127092    0.013500
H       -2.631009    1.403496    0.083317
C       -3.912981    0.206394    0.017594
C       -3.405276   -1.103128   -0.061110
H       -4.310094    0.687335   -0.871448
H       -4.308507    0.578260    0.958191
H       -3.388680   -1.621073   -1.015842
H       -3.386777   -1.731790    0.824653

28
Pd-N-t_089, G=-969.558190 a.u., freq(imag)=i586.14
C       -1.611862   -0.674416   -0.215463
C       -1.525394    0.728313    0.048480
C       -2.779896    1.413694    0.060023
C       -3.977226    0.750651   -0.172479
C       -4.023618   -0.624441   -0.435919
C       -2.820903   -1.326750   -0.460492
H       -2.800295    2.480916    0.245246
H       -4.901150    1.325241   -0.157627
H       -4.965100   -1.128551   -0.629334
H       -2.811306   -2.392882   -0.676665
N       -0.328154    1.329189    0.275929
C       -0.341332    2.755363    0.557395
H       -0.983459    2.999180    1.419984
H        0.668604    3.088586    0.796178
H       -0.702183    3.355625   -0.296256
S       -0.097615   -1.627242   -0.234660
C       -0.069221   -2.324158    1.472189
H       -0.906806   -3.017341    1.579401
H        0.873424   -2.863493    1.598680
H       -0.145728   -1.520278    2.205524
Pd       1.411148    0.251861   -0.073391
H        2.374092    1.535656    0.004266
C        3.668056    0.502993   -0.310314
C        3.247942   -0.836160   -0.424573
H        4.160943    0.837691    0.598387
H        3.924401    1.066146   -1.203404
H        3.398471   -1.518425    0.408427
H        3.162925   -1.292661   -1.406831

28
Pd-N-t_090, G=-1031.345201 a.u., freq(imag)=i377.57
C        1.627671   -0.930219    0.000020
C        1.609946    0.467039   -0.000011
C        2.854073    1.116283   -0.000091
C        4.047852    0.399281   -0.000152
C        4.028076   -0.995809   -0.000128
C        2.808788   -1.668837   -0.000039
H        2.893674    2.200396   -0.000101
H        4.992054    0.934080   -0.000216
H        4.953316   -1.562719   -0.000177
H        2.769300   -2.752794   -0.000015
N        0.364534    1.259052    0.000074
C        0.312044    2.119011   -1.228560
H       -0.613284    2.696358   -1.214979
H        1.162267    2.808836   -1.263878
H        0.330346    1.481666   -2.114241
C        0.312072    2.118745    1.228894
H       -0.613247    2.696111    1.215456
H        0.330383    1.481209    2.114438
H        1.162315    2.808542    1.264342
Cl       0.114597   -1.870737    0.000150
Pd      -1.471817    0.034220   -0.000023
H       -2.442800    1.266835   -0.000149
C       -3.799166    0.140352   -0.000145
C       -3.283746   -1.158943   -0.000113
H       -4.162389    0.586349   -0.922062
H       -4.162476    0.586371    0.921728
H       -3.250673   -1.728822   -0.926082
H       -3.250768   -1.728813    0.925866

28
Pd-N-t_091, G=-670.982344 a.u., freq(imag)=i547.99
C        1.487413   -1.004392   -0.000025
C        1.574177    0.384662   -0.000015
C        2.863618    0.935121    0.000022
C        3.990166    0.113494    0.000057
C        3.852933   -1.276854    0.000055
C        2.581891   -1.851135    0.000010
H        2.991358    2.012734    0.000034
H        4.977807    0.562795    0.000091
H        4.729708   -1.915984    0.000084
H        2.431195   -2.925256   -0.000003
N        0.364707    1.222476   -0.000038
C        0.330566    2.081730   -1.226105
H       -0.586951    2.672641   -1.216444
H        1.191087    2.759887   -1.255104
H        0.345063    1.446456   -2.113405
C        0.330592    2.081826    1.225962
H       -0.586993    2.672632    1.216337
H        0.345232    1.446620    2.113307
H        1.191041    2.760080    1.254835
F        0.230611   -1.595655   -0.000126
Pd      -1.421856   -0.074965    0.000033
H       -2.544522    1.026128    0.000594
C       -3.748878   -0.101177   -0.000006
C       -3.137244   -1.364654   -0.000006
H       -4.161091    0.303546   -0.921253
H       -4.161281    0.303419    0.921213
H       -3.067985   -1.932657   -0.925749
H       -3.068155   -1.932822    0.925645

30
Pd-N-t_092, G=-685.050671 a.u., freq(imag)=i385.62
C       -3.582763   -1.714133    0.071229
C       -2.256278   -1.837477    0.386983
C       -1.163459   -0.900070    0.279324
C       -4.282138   -0.591015   -0.447832
C       -1.330727    0.530363    0.014316
C       -3.780946    0.665774   -0.670026
C       -2.471511    1.162499   -0.415527
H       -4.181737   -2.610346    0.214575
H       -1.914750   -2.809860    0.732649
H       -5.332141   -0.748623   -0.679028
H       -4.476556    1.404829   -1.058478
O       -0.000400   -1.372695    0.455679
N       -0.107033    1.309392    0.256629
C       -0.040623    1.653827    1.717652
H       -0.080298    0.741082    2.314332
H        0.900368    2.170003    1.915433
H       -0.880713    2.305896    1.989046
H       -2.380051    2.227273   -0.601613
C        0.018020    2.553665   -0.550691
H        1.010814    2.967855   -0.375435
H       -0.088046    2.315186   -1.610472
H       -0.721591    3.310416   -0.260719
Pd       1.599135   -0.070675   -0.066948
H        2.718382    0.955354   -0.489330
C        3.813584   -0.412949   -0.582934
C        3.106486   -1.576070   -0.250227
H        4.466863    0.057627    0.146544
H        4.018795   -0.175704   -1.623067
H        3.202577   -2.008318    0.743061
H        2.752456   -2.242305   -1.033330

28
Pd-N-t_093, G=-646.587768 a.u., freq(imag)=i572.21
C        3.711716   -1.386882    0.000074
C        2.419169   -1.892911    0.000014
C        1.292404   -1.031376   -0.000017
C        1.550705    0.361757    0.000013
C        2.854888    0.862498    0.000070
C        3.945861   -0.004746    0.000104
H        4.553257   -2.076165    0.000100
H        2.231242   -2.962704   -0.000008
H        3.026525    1.936698    0.000086
H        4.957947    0.388555    0.000151
O        0.071745   -1.524826   -0.000064
N        0.376148    1.262192   -0.000046
C        0.359036    2.115530    1.217596
H        1.242462    2.767296    1.254958
H       -0.541814    2.734312    1.213755
H        0.354548    1.474193    2.100555
C        0.359072    2.115370   -1.217802
H        1.242501    2.767129   -1.255216
H        0.354619    1.473916   -2.100677
H       -0.541779    2.734150   -1.214076
Pd      -1.368888   -0.055806   -0.000014
H       -2.506886    1.085928    0.000025
C       -3.627227   -0.175746    0.000374
C       -2.977478   -1.428752   -0.000191
H       -4.078337    0.198066   -0.914904
H       -4.077842    0.197519    0.916122
H       -2.891959   -1.998193   -0.921694
H       -2.891496   -1.998829    0.920874

32
Pd-N-t_094, G=-686.244785 a.u., freq(imag)=i437.54
C        2.621462    1.645393    0.000008
C        1.470565    0.855286    0.000076
C        1.566078   -0.545329    0.000001
C        2.835062   -1.131689   -0.000111
C        3.988951   -0.350002   -0.000175
C        3.877678    1.038398   -0.000120
H        2.554430    2.725852    0.000056
H        2.928588   -2.212802   -0.000152
H        4.963884   -0.825854   -0.000270
H        4.766455    1.661265   -0.000174
C        0.312874   -2.241760    1.225946
H       -0.604465   -2.832739    1.215629
H        1.173677   -2.919202    1.257581
H        0.326201   -1.605421    2.112415
C        0.060316    2.843109    0.000053
H       -1.008165    3.046526    0.000162
H        0.519416    3.262535    0.899396
H        0.519202    3.262284   -0.899518
N        0.351551   -1.382765    0.000075
C        0.312858   -2.242011   -1.225618
H        1.173640   -2.919483   -1.257126
H       -0.604490   -2.832973   -1.215168
H        0.326183   -1.605855   -2.112218
O        0.192169    1.406424    0.000244
Pd      -1.411423   -0.093783   -0.000030
H       -2.462624   -1.261688   -0.000219
C       -3.734676   -0.122569   -0.000114
C       -3.167374    1.157964   -0.000114
H       -4.125907   -0.547375    0.920543
H       -4.125874   -0.547382   -0.920780
H       -3.127854    1.726802    0.926564
H       -3.127802    1.726782   -0.926801

36
Pd-N-t_095, G=-992.309786 a.u., freq(imag)=i626.94
C        1.487922   -0.932278   -0.000067
C        1.715839    0.453752   -0.000138
C        3.036084    0.934605   -0.000478
C        4.117454    0.058975   -0.000764
C        3.884375   -1.317603   -0.000682
C        2.580432   -1.808925   -0.000319
H        3.220301    2.005514   -0.000539
H        5.131997    0.444841   -0.001048
H        4.717775   -2.013405   -0.000892
H        2.425934   -2.882806   -0.000220
N        0.110885   -1.484839    0.000436
P        0.285662    1.592842    0.000225
C       -0.098714   -2.319241   -1.222544
H        0.607017   -3.157059   -1.262572
H       -1.114100   -2.718160   -1.210053
H        0.035787   -1.697768   -2.109762
C       -0.098218   -2.317716    1.224550
H       -1.113566   -2.716769    1.212942
H        0.607657   -3.155379    1.265366
H        0.036536   -1.695115    2.110938
C        0.512391    2.701583   -1.452876
H       -0.294271    3.441057   -1.467913
H        1.472658    3.225636   -1.409498
H        0.465007    2.117223   -2.375691
C        0.512443    2.700716    1.453988
H        1.472738    3.224744    1.410881
H       -0.294188    3.440215    1.469496
H        0.465074    2.115815    2.376462
Pd      -1.484003    0.094152   -0.000151
H       -2.622333    1.233941   -0.000704
C       -3.827030    0.175580   -0.000777
C       -3.312988   -1.133361   -0.000532
H       -4.231069    0.594254   -0.919578
H       -4.231546    0.594483    0.917710
H       -3.306930   -1.703852   -0.925760
H       -3.307429   -1.703678    0.924806

30
Pd-N-t_096, G=-1008.013835 a.u., freq(imag)=i69.72
C       -3.807470   -1.599877   -0.060943
C       -2.451715   -1.824775   -0.028769
C       -1.314458   -0.942705   -0.000403
C       -4.511072   -0.371539   -0.071802
C       -1.420104    0.496924    0.004553
C       -3.956820    0.884704   -0.048368
C       -2.585349    1.240221   -0.012063
H       -4.423527   -2.495430   -0.080014
H       -2.164833   -2.873090   -0.025766
H       -5.595635   -0.434828   -0.099233
H       -4.645628    1.725062   -0.057887
N       -0.160204    1.293417    0.041356
C       -0.104887    2.109069    1.302756
H       -0.142483    1.439359    2.163810
H        0.834982    2.659650    1.317251
H       -0.936678    2.820833    1.358346
H       -2.440000    2.315872    0.004186
C       -0.070941    2.186744   -1.164375
H        0.871381    2.731252   -1.119680
H       -0.089235    1.572766   -2.066527
H       -0.895961    2.907526   -1.197135
S        0.186928   -1.761766    0.031738
Pd       1.698340    0.121246    0.024911
H        2.554006    1.434985    0.067935
C        3.830403   -0.373159   -0.591790
C        3.416202   -1.262230    0.379929
H        4.471524    0.465601   -0.345691
H        3.732652   -0.611182   -1.647945
H        3.689313   -1.115462    1.421809
H        3.044325   -2.246174    0.110976

28
Pd-N-t_097, G=-969.575767 a.u., freq(imag)=i459.82
C        1.517270   -0.973816   -0.000018
C        1.617497    0.428724    0.000040
C        2.871643    1.052740    0.000135
C        4.044749    0.303251    0.000206
C        3.959308   -1.092640    0.000164
C        2.718125   -1.715660    0.000050
H        2.940075    2.137088    0.000147
H        5.009329    0.802240    0.000289
H        4.863689   -1.695750    0.000220
H        2.651311   -2.799795    0.000015
N        0.391047    1.262852   -0.000098
C        0.354131    2.116875   -1.221886
H       -0.560140    2.713108   -1.213918
H        1.222139    2.787824   -1.264485
H        0.357758    1.472362   -2.102515
C        0.354114    2.117429    1.221299
H       -0.560153    2.713660    1.213031
H        0.357707    1.473316    2.102221
H        1.222112    2.788405    1.263631
S       -0.021898   -1.843399   -0.000165
Pd      -1.443128    0.058435    0.000044
H       -2.428754    1.348089    0.000290
C       -3.701955    0.096168    0.000329
C       -3.167917   -1.207198   -0.000027
H       -4.105309    0.516326   -0.916120
H       -4.105014    0.515944    0.917083
H       -3.134916   -1.780610   -0.921744
H       -3.134697   -1.781040    0.921413

32
Pd-N-t_098, G=-1009.236722 a.u., freq(imag)=i130.61
C        1.576537    0.786674   -0.232428
C        1.614786   -0.594668    0.006328
C        2.863949   -1.225052    0.084183
C        4.043574   -0.501367   -0.077240
C        3.997169    0.870164   -0.330971
C        2.763786    1.509013   -0.415810
H        2.926422   -2.291819    0.270944
H        4.997792   -1.014777   -0.013211
H        4.912148    1.436508   -0.471837
H        2.713624    2.571934   -0.632721
N        0.381272   -1.396440    0.167496
C        0.352621   -2.017610    1.531798
H       -0.562321   -2.602015    1.634652
H        1.217332   -2.673245    1.683428
H        0.365775   -1.229394    2.286459
C        0.336546   -2.471125   -0.879649
H       -0.577122   -3.051504   -0.748840
H        0.335298   -2.008809   -1.868078
H        1.200522   -3.139151   -0.795751
S        0.025129    1.690273   -0.356952
C        0.001191    2.606070    1.241219
H        0.851919    3.289884    1.267005
H       -0.925994    3.183815    1.258821
H        0.034966    1.919977    2.088333
Pd      -1.452831   -0.215739   -0.063227
H       -2.340242   -1.509012    0.121071
C       -3.759482   -0.282631   -0.182571
C       -3.248259    1.004847   -0.333312
H       -4.171619   -0.605226    0.768740
H       -4.046637   -0.868251   -1.050682
H       -3.275384    1.698329    0.503553
H       -3.151735    1.441590   -1.323974

22
Pd-N-t_099, G=-1010.733303 a.u., freq(imag)=i86.92
C       -3.566620    1.701604    0.031212
C       -4.426500    0.570342    0.040760
C       -4.065322   -0.754225    0.031929
C       -2.197867    1.764921    0.012402
C       -2.758632   -1.308191    0.011791
C       -1.184150    0.732590   -0.002107
C       -1.540161   -0.679465   -0.002273
H       -4.071870    2.664357    0.039874
H       -5.491446    0.785790    0.056190
H       -4.868698   -1.485348    0.040998
H       -1.748551    2.754603    0.007689
H       -2.725664   -2.394786    0.007374
O        0.018081    1.119105   -0.015015
Cl      -0.148505   -1.797510   -0.027313
Pd       1.746741   -0.175388   -0.032480
H        2.884060   -1.211179   -0.086695
C        3.891757    0.509395    0.374764
C        3.116831    1.497042   -0.220739
H        4.623767   -0.044073   -0.205205
H        3.983068    0.441937    1.455421
H        3.207791    1.702460   -1.284830
H        2.621407    2.254859    0.381284

22
Pd-N-t_100, G=-650.368657 a.u., freq(imag)=i129.67
C       -3.600563    1.490600    0.047107
C       -4.385043    0.305313    0.044042
C       -3.947334   -0.997806    0.020824
C       -2.236817    1.653610    0.029151
C       -2.609078   -1.466102   -0.005263
C       -1.175154    0.681825    0.003131
C       -1.456042   -0.738944   -0.011106
H       -4.171844    2.415621    0.066481
H       -5.461048    0.455031    0.061766
H       -4.706780   -1.774252    0.021963
H       -1.855638    2.671453    0.035308
H       -2.466625   -2.544012   -0.022380
O        0.023655    1.090018   -0.008478
F       -0.305702   -1.497953   -0.038344
Pd       1.698886   -0.275899   -0.041026
H        2.777373   -1.367891   -0.147408
C        3.842280    0.217976    0.438534
C        3.190686    1.242259   -0.255730
H        4.576576   -0.405590   -0.062245
H        3.868608    0.207030    1.525000
H        3.369492    1.383462   -1.319249
H        2.745589    2.079559    0.276748

26
Pd-N-t_101, G=-665.634279 a.u., freq(imag)=i90.53
C        3.548228   -1.721784    0.019147
C        4.352733   -0.558019    0.054731
C        3.919631    0.746676    0.061271
C        2.179776   -1.837954   -0.010800
C        2.595899    1.251720    0.032856
C        1.135967   -0.851761   -0.014024
C        1.389404    0.590783   -0.002841
H        4.091150   -2.663949    0.016144
H        5.426994   -0.717633    0.078293
H        4.689978    1.512507    0.090696
H        1.770155   -2.844294   -0.034383
H        2.547034    2.334413    0.043108
O        0.206007    1.301662   -0.032130
O       -0.058605   -1.281073   -0.031354
C        0.216290    2.751704   -0.075591
H        0.673893    3.149007    0.834118
H        0.747686    3.093445   -0.967519
H       -0.828820    3.045958   -0.127592
Pd      -1.676766    0.102885   -0.023218
H       -2.741170    1.224378   -0.053297
C       -3.852510   -0.407493    0.368516
C       -3.145437   -1.458488   -0.209855
H       -4.543333    0.184035   -0.223829
H       -3.957159   -0.329018    1.447076
H       -3.245273   -1.670847   -1.271750
H       -2.719011   -2.247717    0.404386

24
Pd-N-t_102, G=-893.098783 a.u., freq(imag)=i564.03
C        3.706500   -1.614219   -0.000023
C        2.410076   -2.034237    0.000149
C        1.338177   -1.069672    0.000109
C        1.710382    0.377250   -0.000008
C        3.099308    0.750033   -0.000206
C        4.061538   -0.213646   -0.000217
H        4.507025   -2.348584   -0.000019
H        2.138383   -3.084202    0.000281
H        3.372315    1.800450   -0.000368
H        5.111405    0.060883   -0.000362
O        0.133473   -1.449215    0.000176
C        0.847945    3.173868   -0.000037
H        1.437493    3.407767   -0.893617
H       -0.053770    3.790609    0.002098
H        1.441341    3.407066    0.891155
P        0.356811    1.408331    0.000200
Pd      -1.489339   -0.000794    0.000023
H       -2.711302    1.018382   -0.000232
C       -3.830428   -0.233659   -0.000019
C       -3.119137   -1.441279   -0.000348
H       -4.270268    0.138506   -0.922115
H       -4.270154    0.138163    0.922272
H       -2.979550   -1.994983   -0.926193
H       -2.979457   -1.995433    0.925214

30
Pd-N-t_103, G=-971.698678 a.u., freq(imag)=i650.03
C       -3.591461   -2.014109    0.000015
C       -2.226607   -2.096367    0.000079
C       -1.207195   -1.063661    0.000051
C       -4.431948   -0.864277   -0.000093
C       -1.494099    0.368952   -0.000012
C       -4.048053    0.451704   -0.000140
C       -2.725954    0.981254   -0.000091
H       -4.115014   -2.967270    0.000048
H       -1.789212   -3.091491    0.000155
H       -5.500797   -1.062089   -0.000139
H       -4.842034    1.193848   -0.000218
O       -0.012322   -1.490452    0.000095
C       -0.157502    2.549540    1.455613
H       -0.151144    1.959138    2.375938
H        0.694153    3.236689    1.482596
H       -1.080609    3.136391    1.407326
H       -2.707963    2.070202   -0.000126
C       -0.157490    2.549731   -1.455394
H        0.694190    3.236853   -1.482292
H       -0.151157    1.959449   -2.375795
H       -1.080572    3.136614   -1.407027
P        0.037254    1.435757    0.000036
Pd       1.698235   -0.208440   -0.000008
H        3.033897    0.691925   -0.000098
C        4.006500   -0.548854   -0.000183
C        3.241548   -1.731883   -0.000001
H        4.489117   -0.223323    0.918644
H        4.488909   -0.223470   -0.919171
H        3.096465   -2.284974    0.924671
H        3.096288   -2.285157   -0.924535

20
Pd-N-t_104, G=-910.043275 a.u., freq(imag)=i470.81
C       -1.429479    0.827433   -0.000027
C       -1.675123   -0.673321    0.000008
C       -3.027045   -1.144152    0.000056
C       -4.055505   -0.247871    0.000061
C       -3.828309    1.189028    0.000017
C       -2.577923    1.714283   -0.000030
H       -3.210040   -2.213666    0.000084
H       -5.080652   -0.605762    0.000093
H       -4.693873    1.844796    0.000022
H       -2.385096    2.781565   -0.000063
O       -0.267602    1.272103   -0.000062
S       -0.371887   -1.711195   -0.000025
Pd       1.422741   -0.115982   -0.000024
H        2.603628   -1.156969    0.000106
C        3.754705    0.119323    0.000047
C        3.042656    1.324021    0.000100
H        4.185074   -0.262083   -0.922549
H        4.185047   -0.262142    0.922632
H        2.908503    1.879687   -0.925656
H        2.908494    1.879581    0.925919

22
Pd-N-t_105, G=-948.983929 a.u., freq(imag)=i663.06
C        3.615883    1.606277    0.000010
C        4.423758    0.460074    0.000056
C        3.983633   -0.855601    0.000062
C        2.237601    1.710965   -0.000037
C        2.676344   -1.358906    0.000029
C        1.200377    0.726743   -0.000055
C        1.425020   -0.728016   -0.000022
H        4.147319    2.556356    0.000012
H        5.498922    0.620664    0.000090
H        4.760770   -1.617603    0.000100
H        1.827646    2.718091   -0.000070
H        2.614248   -2.445097    0.000044
O        0.007731    1.187064   -0.000107
S        0.027492   -1.764627   -0.000066
Pd      -1.652681   -0.091973    0.000017
H       -2.917211   -1.081868    0.000031
C       -3.921487    0.165274    0.000039
C       -3.209482    1.384697    0.000042
H       -4.399612   -0.174070    0.915778
H       -4.399667   -0.173994   -0.915702
H       -3.100295    1.948371    0.922752
H       -3.100408    1.948395   -0.922666

26
Pd-N-t_106, G=-988.630097 a.u., freq(imag)=i464.83
C       -3.598674   -1.774381    0.276218
C       -4.418518   -0.678224   -0.114506
C       -4.015949    0.590540   -0.444959
C       -2.237048   -1.851563    0.385177
C       -2.693815    1.114186   -0.470378
C       -1.198031   -0.869728    0.142155
C       -1.482862    0.521927   -0.194714
H       -4.135662   -2.689450    0.514418
H       -5.486475   -0.877082   -0.149331
H       -4.793854    1.297346   -0.720424
H       -1.817236   -2.805652    0.693540
H       -2.639976    2.161385   -0.761752
O       -0.010105   -1.290039    0.253610
S       -0.037041    1.616813   -0.348540
C       -0.097482    2.511427    1.263397
H       -0.043839    1.813845    2.099846
H        0.769843    3.175489    1.272574
H       -1.012747    3.105194    1.306678
Pd       1.688753   -0.044224   -0.100446
H        2.930710    0.894335   -0.369538
C        3.964825   -0.477982   -0.200094
C        3.171165   -1.592768    0.099852
H        4.509777    0.032340    0.589584
H        4.343032   -0.331774   -1.208322
H        3.083384   -1.940528    1.126373
H        2.922235   -2.310442   -0.678283

20
Pd-N-t_107, G=-972.280917 a.u., freq(imag)=i600.87
C       -1.691089    0.621998    0.000021
C       -1.492148   -0.777159    0.000043
C       -2.693649   -1.537505   -0.000002
C       -3.943872   -0.935131   -0.000060
C       -4.079979    0.460236   -0.000077
C       -2.931423    1.249201   -0.000036
H       -2.587858   -2.618331    0.000011
H       -4.832329   -1.561926   -0.000093
H       -5.059852    0.927055   -0.000124
H       -2.993887    2.333232   -0.000050
O       -0.327715   -1.381388    0.000109
Cl      -0.215155    1.654129    0.000073
Pd       1.396771   -0.249324    0.000000
H        2.331471   -1.526031    0.000007
C        3.659319   -0.542419   -0.000050
C        3.261015    0.807769   -0.000099
H        4.021488   -0.998837   -0.917437
H        4.021489   -0.998762    0.917374
H        3.299127    1.380685   -0.923463
H        3.299165    1.380763    0.923216

20
Pd-N-t_108, G=-611.911206 a.u., freq(imag)=i658.98
C       -1.549400    0.688518   -0.000007
C       -1.469191   -0.716076   -0.000010
C       -2.724988   -1.370613    0.000000
C       -3.917557   -0.650536    0.000020
C       -3.927653    0.749487    0.000028
C       -2.708900    1.435444    0.000012
H       -2.721923   -2.456644   -0.000006
H       -4.859948   -1.192794    0.000030
H       -4.862198    1.301291    0.000045
H       -2.653970    2.519892    0.000013
O       -0.328333   -1.378320   -0.000023
F       -0.314568    1.373007   -0.000034
Pd       1.333975   -0.155612   -0.000011
H        2.421616   -1.310902    0.000053
C        3.610274   -0.295712    0.000057
C        3.105886    1.024289    0.000015
H        4.023642   -0.710825   -0.916229
H        4.023565   -0.710832    0.916374
H        3.106725    1.599798   -0.923013
H        3.106575    1.599836    0.923020

24
Pd-N-t_109, G=-627.167801 a.u., freq(imag)=i311.10
C        2.405848   -1.791272   -0.000193
C        1.293086   -0.924497   -0.000055
C        1.582284    0.463902    0.000252
C        2.876197    0.967243    0.000345
C        3.956539    0.075296    0.000168
C        3.710074   -1.298151   -0.000089
H        2.206762   -2.858982   -0.000427
H        3.060917    2.036356    0.000566
H        4.971622    0.460483    0.000234
H        4.542816   -1.997314   -0.000228
O        0.055336   -1.388810   -0.000238
O        0.430606    1.280798    0.000538
C        0.595727    2.697776   -0.000667
H       -0.406322    3.123815   -0.000743
H        1.138985    3.018744    0.895303
H        1.138567    3.017280   -0.897415
Pd      -1.384657    0.086429    0.000010
H       -2.461183    1.258592    0.000123
C       -3.616471   -0.136204    0.000239
C       -2.917183   -1.355869   -0.000095
H       -4.059997    0.238068   -0.917588
H       -4.059684    0.237807    0.918324
H       -2.791325   -1.917724   -0.921546
H       -2.791077   -1.918084    0.921102

28
Pd-N-t_110, G=-933.235850 a.u., freq(imag)=i719.73
C        3.676510   -1.746165   -0.000234
C        2.347646   -2.137040    0.000205
C        1.299450   -1.174814    0.000251
C        1.683732    0.199343   -0.000150
C        3.039012    0.572355   -0.000574
C        4.042362   -0.387819   -0.000634
H        4.452632   -2.508785   -0.000271
H        2.068502   -3.186667    0.000514
H        3.307570    1.628073   -0.000866
H        5.088332   -0.095962   -0.000985
O        0.049861   -1.579349    0.000665
C        0.528322    2.493905    1.442631
H        1.505258    2.988680    1.407291
H       -0.258085    3.255750    1.447101
H        0.459136    1.913804    2.366884
C        0.528073    2.494478   -1.442005
H        1.504925    2.989409   -1.406552
H        0.458906    1.914738   -2.366487
H       -0.258455    3.256199   -1.446106
P        0.300651    1.360988    0.000101
Pd      -1.470515   -0.154452    0.000140
H       -2.743772    0.866838   -0.000668
C       -3.770336   -0.324130   -0.000898
C       -3.101772   -1.569848   -0.000326
H       -4.243921    0.024088   -0.916195
H       -4.244832    0.024413    0.913802
H       -2.999120   -2.133880   -0.923049
H       -3.000042   -2.133529    0.922716

22
Pd-N-t_111, G=-948.980418 a.u., freq(imag)=i333.29
C       -3.885134    1.138513    0.000061
C       -4.471631   -0.118121    0.000151
C       -3.798997   -1.349151    0.000164
C       -2.528609    1.490142   -0.000001
C       -2.442089   -1.609690    0.000012
C       -1.357550    0.721171   -0.000041
C       -1.300033   -0.748586   -0.000270
H       -4.570454    1.984016    0.000068
H       -5.558051   -0.155708    0.000233
H       -4.434883   -2.232658    0.000310
H       -2.343438    2.562125   -0.000012
H       -2.148488   -2.656534    0.000033
O       -0.169520   -1.346141   -0.000754
S        0.150374    1.588759    0.000104
Pd       1.634672   -0.298807    0.000062
H        2.509251   -1.634442    0.000600
C        3.880476   -0.421926    0.000679
C        3.404655    0.899649   -0.000705
H        4.252459   -0.868297   -0.916366
H        4.251759   -0.866431    0.918921
H        3.395475    1.474078   -0.922917
H        3.395099    1.475955    0.920325

24
Pd-N-t_112, G=-950.171618 a.u., freq(imag)=i604.61
C       -1.680869    0.388250   -0.222519
C       -1.337235   -0.944838    0.134960
C       -2.425881   -1.842658    0.312913
C       -3.737365   -1.433043    0.128831
C       -4.047137   -0.114266   -0.243868
C       -3.007637    0.790750   -0.424953
H       -2.188540   -2.864962    0.592617
H       -4.540880   -2.152735    0.269591
H       -5.077130    0.192666   -0.397397
H       -3.215782    1.815106   -0.726233
O       -0.106332   -1.365082    0.297652
S       -0.343819    1.562280   -0.443100
C       -0.384896    2.494431    1.146610
H        0.454041    3.195063    1.140068
H       -1.326159    3.046195    1.202612
H       -0.298231    1.809141    1.990890
Pd       1.429864   -0.027012   -0.097953
H        2.653975    0.972673   -0.395407
C        3.688714   -0.325691   -0.141282
C        2.957496   -1.480916    0.201066
H        4.215645    0.227222    0.631916
H        4.102309   -0.225595   -1.141244
H        2.878349   -1.790463    1.239570
H        2.769266   -2.249676   -0.543308

24
Pd-N-t_113, G=-1011.921811 a.u., freq(imag)=i93.12
C        3.990169    0.486177    0.438182
C        2.816473    1.220372    0.250424
C        1.624991    0.560746   -0.054155
C        1.636914   -0.835579   -0.150571
C        2.798749   -1.573404    0.037498
C        3.987367   -0.902915    0.331583
H        4.908166    1.014171    0.674760
H        2.839589    2.298776    0.348609
H        2.771681   -2.654596   -0.045528
H        4.899614   -1.470615    0.480450
O        0.423889    1.231763   -0.269410
C        0.475461    2.667888   -0.483499
H       -0.511733    2.949320   -0.843690
H        0.698092    3.180215    0.455830
H        1.229252    2.891566   -1.241392
Cl       0.138530   -1.717654   -0.531884
Pd      -1.480587    0.182934    0.074628
H       -2.254704    1.431261    0.509208
C       -3.775263    0.095614    0.172272
C       -3.186139   -1.124367    0.473124
H       -4.090981    0.333556   -0.839973
H       -4.166107    0.730808    0.961717
H       -3.094726   -1.893243   -0.290961
H       -3.079599   -1.447377    1.506240

24
Pd-N-t_114, G=-651.558686 a.u., freq(imag)=i99.89
C        3.999793    0.186286    0.165725
C        2.886374    1.031935    0.110652
C        1.611887    0.480071   -0.014765
C        1.499919   -0.908813   -0.076866
C        2.582561   -1.761794   -0.024054
C        3.856448   -1.198664    0.098982
H        4.986702    0.626388    0.263341
H        3.024417    2.104713    0.166571
H        2.425560   -2.833723   -0.078621
H        4.726218   -1.845036    0.143436
O        0.434575    1.220016   -0.087245
F        0.226092   -1.454504   -0.196626
C        0.544645    2.665154   -0.143572
H       -0.468918    3.036527   -0.275628
H        0.967296    3.041156    0.791553
H        1.164698    2.950788   -0.996693
Pd      -1.448520    0.083593   -0.011070
H       -2.435941    1.248180    0.115632
C       -3.731265   -0.132427    0.326701
C       -3.098533   -1.308738   -0.063139
H       -4.295825    0.455080   -0.392308
H       -3.911700    0.082392    1.376376
H       -3.156376   -1.647597   -1.095730
H       -2.816620   -2.051814    0.680874

32
Pd-N-t_115, G=-972.877549 a.u., freq(imag)=i80.58
C       -2.903294   -1.491365   -0.089166
C       -1.673283   -0.837715    0.004009
C       -1.602465    0.567318   -0.012316
C       -2.797655    1.295957   -0.112031
C       -4.030837    0.654608   -0.200274
C       -4.075015   -0.738456   -0.191168
H       -2.970706   -2.571321   -0.087603
H       -2.763017    2.381935   -0.123157
H       -4.944129    1.235023   -0.278942
H       -5.026591   -1.255807   -0.264630
C       -0.055361    2.468439    1.594531
H        0.865874    3.054025    1.678392
H       -0.905749    3.156411    1.550326
H       -0.151182    1.840760    2.484773
C       -0.558699   -2.994126    0.285512
H        0.458751   -3.333538    0.456134
H       -1.186130   -3.228596    1.148779
H       -0.960984   -3.447248   -0.624085
C        0.057211    2.597967   -1.313681
H       -0.781771    3.299410   -1.266451
H        0.990167    3.170199   -1.281935
H        0.012814    2.053736   -2.261094
O       -0.474159   -1.552495    0.122736
P        0.021423    1.403326    0.090772
Pd       1.492223   -0.553057    0.008353
H        2.264140   -1.925406   -0.035435
C        3.551050   -0.187134   -0.796516
C        3.354577    0.566623    0.352628
H        3.373776    0.236959   -1.781809
H        4.121918   -1.108109   -0.768869
H        3.105558    1.620373    0.286457
H        3.729549    0.219214    1.312279

26
Pd-N-t_116, G=-988.600565 a.u., freq(imag)=i87.60
C        3.829937   -1.459071   -0.007656
C        4.492589   -0.247459   -0.284893
C        3.910121    0.997616   -0.392149
C        2.480108   -1.701386    0.157861
C        2.557415    1.359668   -0.222547
C        1.335709   -0.849497    0.121280
C        1.434071    0.592856    0.042401
H        4.464794   -2.338627    0.064902
H        5.568732   -0.301961   -0.423462
H        4.574125    1.827089   -0.619866
H        2.221596   -2.742709    0.331179
H        2.382074    2.423423   -0.331034
O        0.232473    1.243842    0.233851
C        0.208277    2.676455    0.503196
H        0.954583    2.918758    1.262919
H        0.382000    3.234750   -0.419994
H       -0.790720    2.878462    0.880022
S       -0.172116   -1.664838    0.212565
Pd      -1.724386    0.206720   -0.000995
H       -2.603879    1.496967   -0.093562
C       -3.786417   -0.158334   -0.808860
C       -3.452887   -1.112483    0.148712
H       -3.613259   -0.342738   -1.865937
H       -4.468915    0.649929   -0.570546
H       -3.083228   -2.088649   -0.151219
H       -3.825629   -1.027322    1.166467

24
Pd-N-t_117, G=-950.155684 a.u., freq(imag)=i71.99
C        4.051427    0.341837    0.110626
C        2.896949    1.127413    0.063644
C        1.645939    0.513803    0.003449
C        1.504746   -0.886038   -0.011615
C        2.686081   -1.646747    0.034573
C        3.942294   -1.047609    0.094991
H        5.023296    0.823753    0.159996
H        2.990586    2.206547    0.078697
H        2.597640   -2.729116    0.022127
H        4.833169   -1.668529    0.130901
O        0.459651    1.267492   -0.048128
C        0.573590    2.695729   -0.151581
H       -0.441872    3.073082   -0.236851
H        1.051865    3.102294    0.745570
H        1.152950    2.962776   -1.041231
S       -0.059365   -1.715227   -0.096458
Pd      -1.462046    0.244814   -0.022088
H       -2.274659    1.612270   -0.037230
C       -3.592573   -0.057620    0.498238
C       -3.116900   -1.150019   -0.223585
H       -4.224398    0.684466    0.024435
H       -3.609497   -0.072699    1.584375
H       -3.323859   -1.244701   -1.285874
H       -2.797799   -2.052400    0.287068

28
Pd-N-t_118, G=-989.814506 a.u., freq(imag)=i78.98
C       -3.934574    0.652215   -0.562059
C       -2.799576    1.339202   -0.118843
C       -1.610943    0.640175    0.078608
C       -1.552976   -0.742815   -0.169388
C       -2.694053   -1.411565   -0.621447
C       -3.889189   -0.717069   -0.813478
H       -4.855262    1.205813   -0.717478
H       -2.857440    2.406562    0.055158
H       -2.637292   -2.476087   -0.827223
H       -4.770659   -1.242206   -1.165804
O       -0.443215    1.260200    0.527802
C       -0.530748    2.622813    1.018759
H        0.434159    2.835460    1.473511
H       -0.719864    3.310770    0.190613
H       -1.323044    2.686360    1.768162
S       -0.029380   -1.671524    0.045008
C       -0.088979   -2.109342    1.833957
H        0.829648   -2.657642    2.056704
H       -0.152742   -1.213667    2.453294
H       -0.951196   -2.756919    2.004677
Pd       1.463144    0.346704   -0.070393
H        2.228198    1.694899   -0.076409
C        3.422867    0.277213   -1.190727
C        3.277211   -0.843201   -0.382949
H        4.077909    1.091067   -0.898241
H        3.111421    0.263255   -2.232144
H        3.785711   -0.899777    0.576732
H        2.917376   -1.779211   -0.800621

28
Pd-N-t_119, G=-1317.998515 a.u., freq(imag)=i654.61
C        4.189849    0.095544   -0.000028
C        3.044026    0.888046   -0.000018
C        1.757982    0.317394   -0.000004
C        1.690565   -1.079647    0.000003
C        2.815821   -1.897132   -0.000006
C        4.075094   -1.295694   -0.000023
H        5.169284    0.562972   -0.000040
H        3.149821    1.969328   -0.000022
H        2.713899   -2.976922   -0.000001
H        4.962714   -1.920455   -0.000032
P        0.254254    1.376957    0.000017
C        0.447162    2.485609   -1.457355
H       -0.384233    3.197055   -1.474955
H        1.389047    3.041627   -1.415939
H        0.419426    1.894964   -2.377056
C        0.447113    2.485487    1.457487
H       -0.384320    3.196886    1.475163
H        0.419421    1.894756    2.377135
H        1.388969    3.041557    1.416110
Cl       0.110179   -1.932448    0.000033
Pd      -1.586054   -0.094789   -0.000037
H       -2.733590    1.030244   -0.000192
C       -3.933779    0.027508   -0.000024
C       -3.427503   -1.285932    0.000068
H       -4.337114    0.444362   -0.920521
H       -4.337095    0.444535    0.920403
H       -3.401308   -1.855306   -0.926110
H       -3.401275   -1.855154    0.926340

30
Pd-N-t_120, G=-1294.671735 a.u., freq(imag)=i627.17
C        3.886515   -1.757748   -0.000015
C        2.527372   -1.961484    0.000086
C        1.419973   -1.041280    0.000054
C        4.619408   -0.543110   -0.000169
C        1.566315    0.396356   -0.000018
C        4.107643    0.731166   -0.000215
C        2.742611    1.122986   -0.000124
H        4.488059   -2.663497    0.000024
H        2.220228   -3.004278    0.000193
H        5.702150   -0.639325   -0.000247
H        4.824030    1.548503   -0.000322
C        0.147527    2.515305   -1.458134
H        0.152638    1.921893   -2.376611
H       -0.725392    3.175012   -1.481746
H        1.052427    3.129933   -1.417302
H        2.620116    2.204279   -0.000148
C        0.147498    2.514828    1.458662
H       -0.725365    3.174603    1.482438
H        0.152512    1.921119    2.376948
H        1.052462    3.129380    1.418070
S       -0.109441   -1.827676    0.000133
P       -0.017883    1.399592    0.000078
Pd      -1.769595   -0.102276   -0.000077
H       -2.945395    1.012518   -0.000320
C       -4.106587   -0.212238   -0.000194
C       -3.485976   -1.471869    0.000010
H       -4.532031    0.180266   -0.919970
H       -4.532141    0.180552    0.919409
H       -3.408674   -2.037542   -0.924672
H       -3.408772   -2.037275    0.924864

28
Pd-N-t_121, G=-1256.228502 a.u., freq(imag)=i715.49
C        4.182633   -0.007083    0.000036
C        3.065285    0.821434    0.000034
C        1.767860    0.283527    0.000013
C        1.571417   -1.116302   -0.000006
C        2.717038   -1.940728   -0.000004
C        3.995209   -1.395519    0.000016
H        5.182465    0.417087    0.000054
H        3.203385    1.901124    0.000049
H        2.585099   -3.018863   -0.000017
H        4.857418   -2.058058    0.000018
P        0.284174    1.342438   -0.000001
C        0.481736    2.477005   -1.445022
H       -0.337545    3.202710   -1.453755
H        1.436673    3.012371   -1.408406
H        0.437759    1.891012   -2.367169
C        0.481679    2.477003    1.445030
H       -0.337597    3.202713    1.453727
H        0.437659    1.891011    2.367175
H        1.436622    3.012363    1.408454
S       -0.024979   -1.892294   -0.000022
Pd      -1.554280   -0.055080   -0.000033
H       -2.691362    1.127806   -0.000097
C       -3.863215   -0.048579    0.000056
C       -3.311070   -1.346654    0.000097
H       -4.290896    0.350357   -0.916015
H       -4.290804    0.350493    0.916110
H       -3.263232   -1.916512   -0.922995
H       -3.263147   -1.916410    0.923248

32
Pd-N-t_122, G=-1295.891428 a.u., freq(imag)=i645.27
C        4.186594    0.207098   -0.112948
C        3.053740    1.006851    0.028192
C        1.765436    0.450021   -0.020935
C        1.642888   -0.937161   -0.217215
C        2.778140   -1.738956   -0.381964
C        4.048267   -1.166921   -0.320004
H        5.173849    0.656561   -0.070989
H        3.177626    2.076051    0.177296
H        2.670633   -2.803795   -0.566511
H        4.926403   -1.792846   -0.445013
P        0.269231    1.506640    0.136610
C        0.453908    2.808246   -1.152989
H       -0.377483    3.514520   -1.066777
H        1.396636    3.353106   -1.040411
H        0.420545    2.350994   -2.145584
C        0.462889    2.411497    1.729296
H       -0.365727    3.117532    1.840642
H        0.432394    1.706186    2.564147
H        1.407422    2.963970    1.761722
S        0.029203   -1.757107   -0.322458
C       -0.016706   -2.665820    1.278045
H        0.046269   -1.977005    2.121303
H       -0.963780   -3.209620    1.303129
H        0.809925   -3.378627    1.302167
Pd      -1.558926    0.067201   -0.081584
H       -2.649103    1.253954    0.031694
C       -3.897141    0.193140   -0.172254
C       -3.402380   -1.115604   -0.303825
H       -4.236720    0.731641   -1.053445
H       -4.337068    0.510707    0.769801
H       -3.339044   -1.573608   -1.287433
H       -3.441718   -1.791170    0.546930

22
Pd-N-t_123, G=-1333.699161 a.u., freq(imag)=i83.97
C       -3.877246    1.466221   -0.050447
C       -4.621757    0.263101   -0.060401
C       -4.121916   -1.018784   -0.041055
C       -2.514130    1.661635   -0.024017
C       -2.767433   -1.423179   -0.008350
C       -1.400784    0.750791   -0.001294
C       -1.609777   -0.671831    0.007562
H       -4.467598    2.378926   -0.065966
H       -5.703048    0.368894   -0.084101
H       -4.841916   -1.832148   -0.050620
H       -2.202649    2.702566   -0.021429
H       -2.620614   -2.499928    0.005128
S        0.128271    1.520739    0.017786
Cl      -0.163042   -1.721561    0.049780
Pd       1.817855   -0.269743    0.045847
H        2.787013   -1.485025    0.136113
C        3.938645    0.234876   -0.578630
C        3.455735    1.173016    0.324191
H        3.845511    0.388468   -1.650719
H        4.637190   -0.532464   -0.262698
H        3.045509    2.116060   -0.025734
H        3.730621    1.122490    1.374859

26
Pd-N-t_124, G=-1311.599647 a.u., freq(imag)=i234.32
C       -3.879360   -1.551073    0.188612
C       -4.594849   -0.384417   -0.181158
C       -4.068705    0.851975   -0.469346
C       -2.523771   -1.749483    0.308480
C       -2.706104    1.242947   -0.456291
C       -1.399910   -0.871873    0.109950
C       -1.550747    0.533387   -0.180566
H       -4.491234   -2.425176    0.397383
H       -5.675703   -0.484724   -0.236437
H       -4.770622    1.637176   -0.736569
H       -2.231713   -2.756325    0.595485
H       -2.549518    2.287656   -0.717143
S        0.117285   -1.653320    0.257639
S       -0.055956    1.576946   -0.292003
C       -0.134194    2.445659    1.332987
H       -0.098302    1.731256    2.155969
H        0.739787    3.099733    1.365011
H       -1.044617    3.047106    1.372552
Pd       1.761843    0.071404   -0.116557
H        2.816406    1.240467   -0.346156
C        4.068999   -0.162365   -0.238441
C        3.411649   -1.367442    0.006123
H        4.542173    0.381153    0.573832
H        4.398283    0.092430   -1.241354
H        3.369606   -1.771865    1.014102
H        3.231341   -2.065373   -0.807319

20
Pd-N-t_125, G=-1295.272979 a.u., freq(imag)=i685.63
C        2.915000    1.448131    0.000011
C        1.745318    0.691895   -0.000010
C        1.708978   -0.708395   -0.000007
C        2.977244   -1.336897    0.000021
C        4.161281   -0.610763    0.000043
C        4.141061    0.788607    0.000038
H        2.861890    2.532209    0.000008
H        3.004447   -2.422509    0.000026
H        5.110197   -1.140261    0.000065
H        5.063687    1.360685    0.000056
S        0.266774   -1.729863   -0.000044
Cl       0.208642    1.621900   -0.000045
Pd      -1.505377   -0.149251   -0.000001
H       -2.613305   -1.308400    0.000032
C       -3.806237   -0.288373    0.000057
C       -3.327746    1.039317    0.000037
H       -4.214657   -0.707063    0.916885
H       -4.214684   -0.707077   -0.916753
H       -3.327423    1.611173    0.924334
H       -3.327468    1.611160   -0.924268

24
Pd-N-t_126, G=-1273.160596 a.u., freq(imag)=i654.14
C       -1.694039    0.550078   -0.220315
C       -1.708582   -0.826761    0.081244
C       -2.974968   -1.450812    0.133242
C       -4.145405   -0.742870   -0.111241
C       -4.105683    0.621105   -0.426004
C       -2.872110    1.261614   -0.485090
H       -3.019087   -2.511112    0.364448
H       -5.099958   -1.261176   -0.066188
H       -5.019017    1.171152   -0.631698
H       -2.813006    2.316411   -0.741811
S       -0.140896    1.457336   -0.284774
S       -0.272383   -1.812382    0.390678
C       -0.133175    2.233733    1.384614
H       -0.199563    1.464026    2.154787
H        0.803424    2.787721    1.485472
H       -0.978091    2.922487    1.456967
Pd       1.495727   -0.294508   -0.052416
H        2.561200   -1.493903    0.106567
C        3.780353   -0.423401   -0.237612
C        3.292145    0.882746   -0.439411
H        4.088144   -1.019334   -1.092607
H        4.274624   -0.672990    0.697535
H        3.195319    1.273427   -1.448502
H        3.383821    1.618823    0.355131

24
Pd-N-t_127, G=-1334.925434 a.u., freq(imag)=i473.30
C        2.840883   -1.647733    0.153528
C        1.701211   -0.850769    0.148099
C        1.742948    0.501749   -0.209079
C        2.977701    1.047432   -0.588454
C        4.131655    0.264464   -0.583678
C        4.062653   -1.078306   -0.212024
H        2.775880   -2.693877    0.432551
H        3.024719    2.088341   -0.894104
H        5.078923    0.702807   -0.880277
H        4.955602   -1.695233   -0.213520
S        0.309705    1.592287   -0.237925
C        0.382432    2.337770    1.447047
H        1.314457    2.899882    1.533246
H       -0.467011    3.020607    1.521737
H        0.321108    1.570182    2.219324
Cl       0.171340   -1.641300    0.614677
Pd      -1.551291    0.054580   -0.125319
H       -2.596017    1.133554   -0.590080
C       -3.859949   -0.039298   -0.528340
C       -3.305189   -1.243420   -0.084005
H       -4.063075    0.112540   -1.585377
H       -4.408556    0.596993    0.161513
H       -3.074565   -2.031057   -0.797990
H       -3.416207   -1.541216    0.956379

26
Pd-N-t_128, G=-603.867516 a.u., freq(imag)=i621.82
C        2.968957    1.221732   -0.000013
C        0.610909    2.110802   -0.000019
C        3.437540   -0.047565    0.000021
C        1.180579   -0.214771    0.000002
H        4.449713   -0.422107    0.000042
N        2.330209   -0.905087    0.000036
N        1.577813    1.107084   -0.000023
C        2.440429   -2.365280   -0.000022
H        2.976535   -2.694286   -0.893801
H        2.977292   -2.694279    0.893303
H        1.435270   -2.784314    0.000408
H        0.973957    3.138643   -0.000032
H        3.482497    2.170910   -0.000016
N       -0.619851    1.775624   -0.000004
C       -1.652326    2.808331    0.000002
H       -2.281024    2.681641   -0.885936
H       -2.280997    2.681656    0.885961
H       -1.226506    3.818308   -0.000014
Pd      -0.877998   -0.396145    0.000008
H       -1.006543   -1.999574    0.000016
C       -2.618398   -1.943095   -0.000038
C       -3.035939   -0.598927    0.000017
H       -2.669826   -2.523008    0.918275
H       -2.669775   -2.522922   -0.918409
H       -3.390193   -0.149389    0.924589
H       -3.390200   -0.149307   -0.924511

22
Pd-N-t_129, G=-584.454123 a.u., freq(imag)=i643.22
C       -3.061430   -0.907556    0.000213
C       -0.885182   -2.183094    0.000015
C       -3.298430    0.420963    0.000167
C       -1.039976    0.207877    0.000002
H       -4.229254    0.967814    0.000217
N       -2.054671    1.076612    0.000033
N       -1.665283   -1.036492    0.000108
C       -1.917171    2.535949   -0.000155
H       -2.390966    2.948544   -0.894336
H       -2.392142    2.948858    0.893251
H       -0.855932    2.779918    0.000502
O        0.336718   -2.114366   -0.000142
H       -1.423406   -3.137208    0.000081
H       -3.731141   -1.754099    0.000324
Pd       1.030770    0.035505   -0.000142
H        1.542565    1.558268   -0.000118
C        3.048585    1.213421    0.000420
C        3.175110   -0.190688    0.000217
H        3.229463    1.766544    0.919806
H        3.230098    1.766821   -0.918679
H        3.410840   -0.713071    0.924858
H        3.411338   -0.712749   -0.924481

22
Pd-N-t_130, G=-907.422760 a.u., freq(imag)=i614.81
C        3.135324    0.775942    0.000019
C        1.050739    2.135212    0.000067
C        3.334455   -0.556797   -0.000056
C        1.080568   -0.280941    0.000052
H        4.248535   -1.131076   -0.000120
N        2.071850   -1.176757   -0.000044
N        1.741568    0.952107    0.000077
C        1.907804   -2.633125   -0.000095
H        2.376457   -3.052557   -0.893910
H        2.376169   -3.052600    0.893853
H        0.843135   -2.859567   -0.000276
H        1.668910    3.031194    0.000124
H        3.827752    1.603699    0.000027
S       -0.591595    2.228539   -0.000002
Pd      -0.979041   -0.210839    0.000013
H       -1.263974   -1.794539    0.000130
C       -2.906816   -1.542020    0.000368
C       -3.160900   -0.161045   -0.000424
H       -3.012129   -2.110948    0.920658
H       -3.011916   -2.111908   -0.919347
H       -3.446468    0.335243    0.923977
H       -3.446060    0.334239   -0.925490

25
Pd-N-t_131, G=-586.650218 a.u., freq(imag)=i260.84
C        1.706714    0.713790   -0.000025
C        3.099590    0.761550   -0.000080
C        3.817258   -0.437364   -0.000061
C        3.114746   -1.638361    0.000015
C        1.716385   -1.605412    0.000072
N        1.023787   -0.461736    0.000052
H        4.902523   -0.428165   -0.000104
H        3.609694    1.719529   -0.000136
H        3.628321   -2.593654    0.000032
H        1.138688   -2.523010    0.000138
C        0.889773    1.931455   -0.000034
H        1.396847    2.899224   -0.000057
N       -0.390268    1.854180   -0.000003
C       -1.202373    3.068461    0.000037
H       -1.845425    3.061519   -0.884782
H       -1.845096    3.061679    0.885102
H       -0.582577    3.971784   -0.000157
Pd      -1.135505   -0.129076    0.000034
H       -2.651320    0.291006   -0.000090
C       -3.006832   -1.491498   -0.000222
C       -1.796963   -2.187628    0.000053
H       -3.567615   -1.361444   -0.921221
H       -3.568002   -1.361384    0.920533
H       -1.423434   -2.618386   -0.926312
H       -1.423804   -2.618269    0.926622

23
Pd-N-t_132, G=-548.145292 a.u., freq(imag)=i577.61
C       -1.942753    0.592161   -0.000133
C       -3.335409    0.378137   -0.000073
C       -3.517410   -1.008619    0.000057
C       -2.230580   -1.584969    0.000079
N       -1.286113   -0.627443   -0.000065
H       -4.102267    1.142952   -0.000112
H       -4.456859   -1.546352    0.000136
H       -1.962370   -2.633942    0.000155
C       -1.136004    1.752410   -0.000122
H       -1.601051    2.742859   -0.000149
N        0.166567    1.646545   -0.000056
C        0.995092    2.836104   -0.000021
H        0.388835    3.753028    0.000203
H        1.643768    2.850821    0.884745
H        1.643494    2.851084   -0.884990
Pd       0.784574   -0.404571    0.000090
H        1.119159   -1.972485    0.000158
C        2.745932   -1.538059   -0.000554
C        2.904613   -0.136675    0.000292
H        2.912480   -2.099055   -0.916108
H        2.912727   -2.100103    0.914307
H        3.173763    0.373006   -0.921443
H        3.173857    0.371804    0.922667

21
Pd-N-t_133, G=-567.230287 a.u., freq(imag)=i420.68
C        1.706317    0.789494   -0.000084
C        3.096891    0.853694   -0.000062
C        3.825190   -0.341091    0.000038
C        3.127766   -1.543740    0.000114
C        1.724963   -1.527657    0.000068
N        1.025669   -0.389645   -0.000037
H        4.910266   -0.326299    0.000062
H        3.596109    1.817897   -0.000111
H        3.647530   -2.495946    0.000202
H        1.155377   -2.449650    0.000103
C        0.870659    2.001778   -0.000090
H        1.369024    2.981385   -0.000188
O       -0.359280    1.945738    0.000033
Pd      -1.115125   -0.129188   -0.000009
H       -1.575228   -1.628535   -0.000296
C       -3.226439   -1.086866   -0.000294
C       -3.212668    0.313029    0.000385
H       -3.409859   -1.633428    0.920952
H       -3.409818   -1.632491   -0.922103
H       -3.384529    0.859262    0.925434
H       -3.384647    0.860203   -0.924085

23
Pd-N-t_134, G=-568.381442 a.u., freq(imag)=i517.55
C       -1.369751    1.678401   -0.000011
H       -1.998351    2.571650   -0.000028
N       -0.083072    1.770346    0.000001
C        0.546893    3.089985   -0.000030
H        1.181768    3.183983    0.886039
H        1.181850    3.183901   -0.886048
H       -0.197975    3.893484   -0.000102
C       -2.037741    0.410176   -0.000015
C       -3.346751    0.009127   -0.000006
O       -1.221155   -0.712670   -0.000038
C       -3.346432   -1.418863   -0.000022
H       -4.211258    0.658917    0.000010
C       -2.043834   -1.811893   -0.000040
H       -4.209043   -2.069769   -0.000020
H       -1.549831   -2.770943   -0.000058
Pd       0.983938   -0.075182    0.000048
H        2.440802    0.509615    0.000183
C        3.119869   -1.008718   -0.000234
C        2.070135   -1.937944    0.000097
H        3.654243   -0.790057    0.921062
H        3.653830   -0.790182   -0.921800
H        1.794824   -2.437340    0.926901
H        1.794419   -2.437565   -0.926467

25
Pd-N-t_135, G=-873.248375 a.u., freq(imag)=i479.90
C        1.779020    0.745412    0.000208
C        3.179252    0.784114    0.000316
C        3.907438   -0.404391    0.000112
C        3.217056   -1.612597   -0.000201
C        1.821449   -1.583972   -0.000269
N        1.109544   -0.448477   -0.000054
H        4.992724   -0.382755    0.000190
H        3.684474    1.744127    0.000542
H        3.734795   -2.565371   -0.000376
H        1.255798   -2.508071   -0.000486
C        0.998480    1.977448    0.000338
H        1.541082    2.919168    0.000754
C       -1.477516    3.520691    0.000241
H       -2.111576    3.616526   -0.886999
H       -2.111981    3.615725    0.887279
H       -0.726359    4.314961    0.000772
P       -0.670769    1.872971   -0.000293
Pd      -1.104795   -0.405684   -0.000226
H       -2.689425   -0.299627   -0.000435
C       -2.814711   -2.021771    0.000533
C       -1.524265   -2.559160    0.000617
H       -3.389175   -1.980115   -0.921081
H       -3.389007   -1.979283    0.922213
H       -1.096748   -2.932237   -0.927243
H       -1.096536   -2.931468    0.928687

21
Pd-N-t_136, G=-890.197275 a.u., freq(imag)=i69.80
C       -1.757600    0.744416    0.029572
C       -3.156278    0.791141    0.050705
C       -3.887670   -0.398710    0.018766
C       -3.192092   -1.599682   -0.032887
C       -1.789516   -1.580250   -0.050321
N       -1.082424   -0.444741   -0.020310
H       -4.972588   -0.380095    0.033707
H       -3.658175    1.752368    0.091072
H       -3.708024   -2.553464   -0.060152
H       -1.224732   -2.502548   -0.088941
C       -0.993321    1.977903    0.060274
H       -1.572702    2.900157    0.103930
S        0.644857    2.090582    0.034356
Pd       1.049081   -0.387358   -0.040331
H        1.113749   -1.932136   -0.121140
C        3.157554   -1.094949    0.525673
C        3.242709   -0.077774   -0.400130
H        3.263392   -2.132719    0.228389
H        3.204722   -0.891718    1.592696
H        3.382762   -0.294742   -1.456458
H        3.430408    0.944659   -0.085310

19
Pd-N-t_137, G=-528.743883 a.u., freq(imag)=i648.01
C        1.912285    0.633888   -0.000077
C        3.292058    0.313267    0.000031
C        3.367712   -1.075039    0.000095
C        2.032862   -1.554884    0.000017
N        1.163750   -0.539904   -0.000098
H        4.113084    1.019230    0.000071
H        4.262020   -1.684782    0.000186
H        1.692728   -2.583241    0.000017
C        1.198607    1.840854   -0.000062
H        1.738651    2.797562   -0.000065
O       -0.069008    1.886490   -0.000035
Pd      -0.882599   -0.117650    0.000007
H       -1.466134   -1.606913   -0.000156
C       -2.972220   -1.007186   -0.000144
C       -2.938835    0.404795    0.000217
H       -3.219817   -1.538756    0.915334
H       -3.219792   -1.538241   -0.915928
H       -3.125051    0.949903    0.922224
H       -3.125160    0.950378   -0.921486

19
Pd-N-t_138, G=-851.726736 a.u., freq(imag)=i566.53
C        2.009733    0.497345   -0.000009
C        3.372265    0.062603   -0.000017
C        3.346647   -1.317804    0.000001
C        1.970356   -1.694684    0.000019
N        1.177814   -0.626105    0.000014
H        4.239809    0.710096   -0.000030
H        4.189514   -1.996453    0.000002
H        1.557395   -2.695658    0.000034
C        1.461390    1.766372   -0.000013
H        2.130505    2.625670   -0.000027
S       -0.209426    2.077285    0.000003
Pd      -0.881770   -0.276090    0.000003
H       -1.300524   -1.828374    0.000001
C       -2.930642   -1.255270   -0.000048
C       -2.979827    0.152445    0.000026
H       -3.128761   -1.803370    0.916639
H       -3.128752   -1.803281   -0.916790
H       -3.195596    0.685764    0.921938
H       -3.195591    0.685867   -0.921827

19
Pd-N-t_139, G=-548.958317 a.u., freq(imag)=i101.53
C       -1.978983    0.698267   -0.037772
C       -3.332231    0.457887   -0.050106
C       -3.506952   -0.952490    0.002251
C       -2.257900   -1.502456    0.044172
O       -1.307884   -0.521078    0.020557
H       -4.109448    1.209535   -0.091555
H       -4.441806   -1.494754    0.008851
H       -1.888831   -2.515937    0.090262
C       -1.147938    1.861936   -0.066136
H       -1.643150    2.840386   -0.111779
O        0.094148    1.803784   -0.040929
Pd       0.960118   -0.228274    0.038129
H        1.436761   -1.687706    0.134034
C        3.151310   -0.724413   -0.350961
C        2.971141    0.526785    0.233677
H        3.206028   -0.836853   -1.430514
H        3.509597   -1.562907    0.238551
H        2.935935    1.426097   -0.377153
H        3.148695    0.667994    1.297609

19
Pd-N-t_140, G=-871.940313 a.u., freq(imag)=i546.14
C       -1.807191   -1.877101   -0.000216
C       -3.160116   -1.676791    0.000152
C       -3.357974   -0.274352    0.000295
C       -2.108773    0.321333    0.000025
O       -1.144696   -0.685509   -0.000302
H       -1.189530   -2.762484   -0.000472
H       -3.918580   -2.446701    0.000282
H       -4.303217    0.251903    0.000580
C       -1.679020    1.660940   -0.000021
H       -2.469185    2.411255    0.000004
S       -0.105477    2.199542   -0.000231
Pd       1.048385    0.075975    0.000110
H        2.485818    0.713394    0.000728
C        3.252664   -0.738169    0.000266
C        2.266389   -1.733730   -0.000444
H        3.770816   -0.487357    0.923051
H        3.771382   -0.486419   -0.921946
H        2.017881   -2.245395    0.927190
H        2.018256   -2.244429   -0.928713

30
Pd-N-t_141, G=-718.958056 a.u., freq(imag)=i682.54
C       -2.684067    0.636478   -0.000031
C       -1.126424   -1.317221    0.000070
C       -2.251935   -2.147217   -0.000088
C       -3.554330   -1.590590   -0.000163
C       -3.805313   -0.233593   -0.000133
C       -2.442959    1.997623   -0.000066
C       -0.407023    0.989326    0.000124
H       -2.121328   -3.221540   -0.000174
H       -4.397701   -2.277316   -0.000267
H       -4.810419    0.170735   -0.000216
H       -3.123383    2.833893   -0.000149
N       -1.061740    2.171144    0.000012
N       -1.405854    0.059046    0.000092
C       -0.413898    3.473078    0.000075
H       -0.703007    4.038564   -0.891589
H       -0.702588    4.038295    0.892048
H        0.664900    3.317708   -0.000196
N        0.179332   -1.596440    0.000208
C        0.548001   -2.998921    0.000120
H        1.635148   -3.091342    0.000841
H        0.163644   -3.527698    0.887965
H        0.164828   -3.527305   -0.888474
Pd       1.439158    0.106767    0.000063
H        2.366934    1.447342    0.000006
C        3.691165    0.552425   -0.000324
C        3.385417   -0.827360   -0.000194
H        4.052765    1.018118    0.913391
H        4.052416    1.017994   -0.914241
H        3.471405   -1.394527    0.922820
H        3.471136   -1.394625   -0.923173

34
Pd-N-t_142, G=-758.631845 a.u., freq(imag)=i638.41
C       -2.700453    0.777811   -0.000004
C       -1.257283   -1.208746   -0.000009
C       -2.363209   -1.998651   -0.000048
C       -3.677866   -1.416575   -0.000066
C       -3.850530   -0.061727   -0.000040
C       -2.438136    2.128072    0.000008
C       -0.418689    1.086893    0.000017
H       -2.257801   -3.077522   -0.000059
H       -4.538323   -2.076736   -0.000098
H       -4.836944    0.388335   -0.000051
H       -3.108708    2.972813    0.000007
N       -1.062255    2.276629    0.000021
N       -1.429639    0.166126    0.000007
C       -0.398061    3.580657    0.000034
H       -0.685830    4.141191   -0.893024
H       -0.685587    4.141055    0.893255
H        0.678660    3.418300   -0.000127
N        0.132002   -1.643174    0.000039
C        0.425925   -2.446282    1.226216
H       -0.178229   -3.361165    1.253687
H        1.482372   -2.719313    1.219337
H        0.213895   -1.844796    2.111844
C        0.425965   -2.446485   -1.225992
H        1.482413   -2.719511   -1.219030
H       -0.178180   -3.361377   -1.253334
H        0.213964   -1.845146   -2.111728
Pd       1.436409    0.216849   -0.000027
H        2.337608    1.550470    0.000001
C        3.701315    0.755401   -0.000022
C        3.440674   -0.629640   -0.000056
H        4.027982    1.239385    0.917590
H        4.028062    1.239443   -0.917577
H        3.555591   -1.190964    0.924246
H        3.555591   -1.190920   -0.924386

26
Pd-N-t_143, G=-699.567034 a.u., freq(imag)=i701.15
C       -2.632429    0.524822   -0.000086
C       -1.096523   -1.453654    0.000037
C       -2.222346   -2.267302   -0.000017
C       -3.522371   -1.697146   -0.000106
C       -3.759205   -0.338776   -0.000148
C       -2.372592    1.882699   -0.000111
C       -0.347766    0.846641    0.000043
H       -2.080699   -3.341118    0.000000
H       -4.372812   -2.374778   -0.000150
H       -4.761591    0.072775   -0.000224
H       -3.040017    2.729511   -0.000192
N       -0.988565    2.035260   -0.000030
N       -1.361505   -0.071240    0.000012
C       -0.320207    3.327473    0.000113
H       -0.600391    3.897430   -0.891392
H       -0.599480    3.896808    0.892305
H        0.756147    3.155605   -0.000492
O        0.144597   -1.790097    0.000099
Pd       1.468830   -0.116317    0.000143
H        2.533339    1.117096    0.000354
C        3.745126    0.185282   -0.000677
C        3.336605   -1.171552   -0.000028
H        4.151285    0.615215    0.912732
H        4.150515    0.614745   -0.914654
H        3.371130   -1.745150    0.922303
H        3.370356   -1.745850   -0.921953

34
Pd-N-t_144, G=-1045.278937 a.u., freq(imag)=i548.55
C       -2.755677    0.938063    0.000010
C       -1.420036   -1.125306    0.000027
C       -2.575087   -1.848253    0.000040
C       -3.857810   -1.201218    0.000049
C       -3.949648    0.161706    0.000029
C       -2.436611    2.275179   -0.000014
C       -0.463517    1.145644    0.000018
H       -2.528103   -2.932344    0.000039
H       -4.755098   -1.810529    0.000065
H       -4.908229    0.669007    0.000027
H       -3.070276    3.148047   -0.000024
N       -1.058471    2.364965   -0.000012
N       -1.517388    0.266426    0.000025
C       -0.357998    3.650285   -0.000069
H       -0.632457    4.216999   -0.893415
H       -0.632476    4.217095    0.893210
H        0.713705    3.461204   -0.000045
C        0.444761   -2.832082    1.456669
H       -0.288002   -3.643207    1.399299
H        1.449412   -3.265476    1.489951
H        0.282307   -2.261855    2.375236
C        0.444679   -2.832063   -1.456742
H        1.449330   -3.265454   -1.490087
H       -0.288079   -3.643191   -1.399339
H        0.282170   -2.261825   -2.375292
P        0.325223   -1.709493   -0.000026
Pd       1.455002    0.382833   -0.000003
H        2.165480    1.840495    0.000077
C        3.695256    1.023330    0.000139
C        3.521762   -0.368712   -0.000060
H        3.963413    1.536611    0.919168
H        3.963499    1.536854   -0.918728
H        3.657736   -0.924901    0.923478
H        3.657771   -0.924629   -0.923758

26
Pd-N-t_145, G=-1022.554213 a.u., freq(imag)=i701.56
C       -2.653894    0.748298   -0.000043
C       -1.367464   -1.369295    0.000027
C       -2.567585   -2.045476   -0.000014
C       -3.808916   -1.348419   -0.000061
C       -3.874243    0.022939   -0.000080
C       -2.274903    2.072820   -0.000061
C       -0.350961    0.855681    0.000063
H       -2.549934   -3.128997   -0.000017
H       -4.727983   -1.927923   -0.000088
H       -4.817035    0.558067   -0.000125
H       -2.867089    2.973962   -0.000107
N       -0.889062    2.099466   -0.000003
N       -1.443554    0.026086    0.000028
C       -0.119342    3.335408    0.000041
H       -0.355582    3.923304   -0.892309
H       -0.355468    3.923175    0.892507
H        0.939228    3.078175   -0.000035
S        0.226286   -2.072380    0.000062
Pd       1.493185   -0.024807    0.000054
H        2.418801    1.323621    0.000138
C        3.758525    0.392188   -0.000149
C        3.440054   -0.982907   -0.000187
H        4.116863    0.856945    0.914925
H        4.116608    0.857032   -0.915276
H        3.507685   -1.552289    0.922269
H        3.507525   -1.552148   -0.922741

30
Pd-N-t_146, G=-1062.209292 a.u., freq(imag)=i638.32
C       -2.675976    0.895180    0.008583
C       -1.432557   -1.200607   -0.223620
C       -2.607026   -1.875023   -0.357072
C       -3.860986   -1.178792   -0.286152
C       -3.898413    0.174981   -0.105868
C       -2.304196    2.208748    0.171376
C       -0.376054    1.009373    0.058175
H       -2.590511   -2.947068   -0.519588
H       -4.780538   -1.745035   -0.385071
H       -4.835964    0.717649   -0.055265
H       -2.904373    3.100167    0.264828
N       -0.924145    2.241473    0.197624
N       -1.460565    0.179146   -0.051865
C       -0.164898    3.485729    0.334600
H       -0.293509    4.098929   -0.561277
H       -0.520844    4.034621    1.209585
H        0.887313    3.237612    0.461526
S        0.195444   -1.942864   -0.291876
C        0.292783   -2.752843    1.363093
H       -0.459638   -3.541527    1.415600
H        1.289542   -3.195640    1.426390
H        0.152829   -2.023691    2.161509
Pd       1.489185    0.140149   -0.088283
H        2.352593    1.495404    0.007575
C        3.758090    0.689676   -0.159968
C        3.504958   -0.689145   -0.269005
H        4.127679    1.096570    0.778065
H        4.012512    1.262087   -1.048570
H        3.663822   -1.330793    0.594267
H        3.548072   -1.168303   -1.243715

25
Pd-N-t_147, G=-1067.075578 a.u., freq(imag)=i499.78
C       -3.806331   -1.520299    0.000067
C       -2.457655   -1.881744    0.000039
C       -1.345020   -1.041650   -0.000003
C       -4.400806   -0.252952    0.000066
C       -1.278529    0.350619   -0.000026
C       -3.782196    0.994614    0.000036
C       -2.415287    1.288468   -0.000005
H       -4.496985   -2.359802    0.000095
H       -2.248652   -2.947087    0.000049
H       -5.487161   -0.243704    0.000094
H       -4.443862    1.858198    0.000045
C       -0.459121    2.385481   -0.000079
H        0.315696    3.140056   -0.000116
C       -1.831440    2.572754   -0.000037
H       -2.357525    3.517411   -0.000036
N       -0.120997    1.061214   -0.000070
Cl       0.217414   -1.899091   -0.000045
Pd       1.763389    0.128434   -0.000011
H        2.635636    1.434043   -0.000317
C        4.060333    0.510982    0.000376
C        3.696429   -0.841115   -0.000173
H        4.381011    0.989645    0.922113
H        4.381382    0.990176   -0.920952
H        3.736445   -1.411253    0.925514
H        3.736808   -1.410514   -0.926297

25
Pd-N-t_148, G=-1067.110717 a.u., freq(imag)=i375.00
C       -2.344377   -2.164447    0.000032
C       -1.275151   -1.299937   -0.000005
C       -1.432102    0.109762    0.000001
C       -2.775005    0.610873    0.000025
C       -3.870832   -0.290655    0.000068
C       -3.660847   -1.649698    0.000077
H       -2.176902   -3.236324    0.000024
C       -2.957815    2.015925   -0.000007
H       -4.878266    0.114256    0.000091
H       -4.497785   -2.339902    0.000110
C       -1.863630    2.848558   -0.000064
C       -0.577298    2.279459   -0.000069
H       -3.967002    2.417926    0.000008
H       -1.966636    3.927816   -0.000098
H        0.298305    2.916496   -0.000098
N       -0.354098    0.965381   -0.000027
Cl       0.354878   -2.001538   -0.000090
Pd       1.628368    0.160849    0.000007
H        2.373255    1.536569    0.000149
C        3.902928    0.678173    0.000145
C        3.623032   -0.690579   -0.000037
H        4.180995    1.181106    0.922454
H        4.181083    1.181333   -0.922015
H        3.690164   -1.257351    0.926074
H        3.690226   -1.257105   -0.926294

25
Pd-N-t_149, G=-706.712482 a.u., freq(imag)=i598.78
C       -3.631290   -1.723864    0.000043
C       -2.266305   -2.013091    0.000011
C       -1.224322   -1.097859   -0.000013
C       -4.291003   -0.485453    0.000057
C       -1.232654    0.290123   -0.000014
C       -3.749715    0.798357    0.000042
C       -2.400268    1.173169    0.000012
H       -4.280097   -2.595822    0.000059
H       -1.968038   -3.057392    0.000003
H       -5.376100   -0.538128    0.000081
H       -4.464086    1.618871    0.000057
C       -0.481108    2.342050   -0.000039
H        0.264640    3.125883   -0.000063
C       -1.862411    2.478516   -0.000005
H       -2.420472    3.404621    0.000004
N       -0.095273    1.032017   -0.000045
F        0.034121   -1.654833   -0.000045
Pd       1.751854    0.018827   -0.000042
H        2.775497    1.211739    0.000154
C        4.070113    0.243571    0.000235
C        3.598143   -1.078701   -0.000019
H        4.440718    0.686900    0.921702
H        4.441000    0.687153   -0.920999
H        3.593081   -1.650849    0.925875
H        3.593314   -1.650571   -0.926087

25
Pd-N-t_150, G=-706.745885 a.u., freq(imag)=i547.99
C       -2.115521   -2.301414    0.000031
C       -1.126352   -1.358555    0.000002
C       -1.369457    0.031120    0.000006
C       -2.733915    0.454428    0.000020
C       -3.766368   -0.520740    0.000056
C       -3.463376   -1.864467    0.000065
H       -1.861222   -3.355870    0.000021
C       -2.976571    1.851313   -0.000014
H       -4.799960   -0.188678    0.000073
H       -4.255509   -2.605580    0.000092
C       -1.916698    2.730198   -0.000061
C       -0.601341    2.224363   -0.000055
H       -4.000700    2.213538   -0.000005
H       -2.070336    3.803509   -0.000096
H        0.246553    2.899540   -0.000068
N       -0.325025    0.923375   -0.000014
F        0.193758   -1.765729   -0.000049
Pd       1.623867    0.041857   -0.000011
H        2.533759    1.319577    0.000008
C        3.921860    0.434014    0.000347
C        3.544669   -0.916985   -0.000250
H        4.252971    0.906121    0.922310
H        4.253231    0.906795   -0.921174
H        3.576435   -1.488432    0.925520
H        3.576668   -1.487639   -0.926500

27
Pd-N-t_151, G=-662.799505 a.u., freq(imag)=i280.84
C        2.641257    1.667177    0.000008
C        1.320555    1.031044    0.000007
C        3.760311    0.892959    0.000002
C        1.334680   -0.422017    0.000004
C        2.532823   -1.220495   -0.000001
C        3.731356   -0.567999   -0.000003
C        2.050780   -2.593597   -0.000005
H        2.649508   -3.493709   -0.000009
C        0.688963   -2.512521   -0.000000
H        4.734154    1.372721    0.000002
H        4.677550   -1.102560   -0.000008
H       -0.039348   -3.311052    0.000001
N        0.251758   -1.166347    0.000005
H        2.730922    2.746193    0.000012
C       -0.074614    3.021389    0.000001
H       -0.670306    3.279471   -0.882133
H       -0.670411    3.279467    0.882063
H        0.848056    3.605203    0.000055
N        0.138617    1.582652    0.000008
Pd      -1.469481    0.143004   -0.000007
H       -2.618206    1.222828   -0.000015
C       -3.756362   -0.192156    0.000002
C       -3.005796   -1.370925    0.000023
H       -4.194793    0.180996   -0.920986
H       -4.194796    0.181031    0.920975
H       -2.866262   -1.925042   -0.925229
H       -2.866267   -1.925006    0.925298

29
Pd-N-t_152, G=-701.727612 a.u., freq(imag)=i520.40
C       -3.468498    1.713605    0.000048
C       -2.109451    1.931882    0.000020
C       -1.018067    0.991540    0.000004
C       -4.243064    0.522263    0.000057
C       -1.251135   -0.429624    0.000002
C       -3.789290   -0.775992    0.000037
C       -2.447655   -1.217835    0.000006
H       -4.063380    2.626588    0.000062
H       -5.320926    0.665707    0.000081
H       -4.544273   -1.561240    0.000045
C       -0.624336   -2.543485   -0.000030
H        0.076733   -3.367319   -0.000043
C       -2.005519   -2.573861   -0.000018
H       -2.639000   -3.451514   -0.000020
N       -0.172349   -1.251532   -0.000023
N        0.261320    1.366987   -0.000028
C        0.601223    2.780794   -0.000111
H        0.214589    3.302619   -0.889071
H        0.214691    3.302694    0.888849
H        1.685847    2.890133   -0.000175
H       -1.819448    2.976746    0.000015
Pd       1.638186   -0.255162   -0.000037
H        2.546640   -1.575170    0.000121
C        3.891703   -0.517944    0.000063
C        3.481646    0.828611    0.000185
H        4.260880   -0.971531   -0.915504
H        4.260720   -0.971693    0.915611
H        3.521162    1.401860   -0.922684
H        3.521054    1.401649    0.923189

29
Pd-N-t_153, G=-701.745784 a.u., freq(imag)=i414.34
C       -1.921171    2.262087    0.000012
C       -0.924583    1.260755    0.000001
C       -1.397162   -0.107680   -0.000002
C       -2.792934   -0.421785   -0.000007
C       -3.741756    0.627958   -0.000001
C       -3.286465    1.935479    0.000010
H       -1.632536    3.306482    0.000023
C       -3.139822   -1.796058   -0.000019
H       -4.802226    0.395081   -0.000005
H       -4.009165    2.748784    0.000017
C       -2.159436   -2.764954   -0.000024
C       -0.808761   -2.372708   -0.000013
H       -4.191449   -2.073085   -0.000024
H       -2.407385   -3.821631   -0.000035
H       -0.008842   -3.103060   -0.000012
N       -0.448547   -1.090218   -0.000002
N        0.410316    1.458103   -0.000007
C        0.882011    2.826171   -0.000004
H        0.539176    3.385953    0.887317
H        1.973210    2.845921   -0.000084
H        0.539049    3.385996   -0.887249
Pd       1.511806   -0.320234    0.000024
H        2.233257   -1.754713    0.000059
C        3.725363   -0.814506    0.000030
C        3.454990    0.564121   -0.000121
H        4.035023   -1.308400   -0.916240
H        4.035039   -1.308178    0.916415
H        3.539844    1.131451   -0.923071
H        3.539887    1.131670    0.922690

33
Pd-N-t_154, G=-741.387917 a.u., freq(imag)=i404.79
C       -3.588716    1.588964   -0.000037
C       -2.210291    1.811495   -0.000004
C       -1.156109    0.889745    0.000036
C       -4.316529    0.392213   -0.000078
C       -1.287265   -0.499580    0.000072
C       -3.833281   -0.912815   -0.000092
C       -2.500479   -1.334365   -0.000032
H       -4.191991    2.493690   -0.000047
H       -1.924506    2.858800   -0.000006
H       -5.397712    0.499878   -0.000115
H       -4.578966   -1.705087   -0.000151
N       -0.200116   -1.314212    0.000147
C       -0.645648   -2.600585    0.000060
H        0.060637   -3.420079    0.000097
N        0.230491    1.403661    0.000038
C        0.486397    2.216250   -1.226546
H        0.305326    1.602462   -2.110972
H       -0.151217    3.107790   -1.266654
H        1.529481    2.536515   -1.219121
C        0.486405    2.216269    1.226607
H        0.305384    1.602482    2.111044
H        1.529476    2.536577    1.219150
H       -0.151250    3.107781    1.266722
C       -2.032903   -2.664483   -0.000047
H       -2.639273   -3.559783   -0.000114
Pd       1.643117   -0.369023    0.000042
H        2.494216   -1.696172    0.000209
C        3.928596   -0.700117   -0.000208
C        3.551813    0.647830   -0.000151
H        4.254386   -1.178076   -0.919894
H        4.254537   -1.178037    0.919441
H        3.606636    1.217642   -0.924876
H        3.606875    1.217605    0.924583

33
Pd-N-t_155, G=-741.426531 a.u., freq(imag)=i215.23
C       -2.020694    2.157779    0.000044
C       -1.051290    1.173569    0.000005
C       -1.444867   -0.190757   -0.000009
C       -2.835151   -0.523403    0.000030
C       -3.798818    0.516555    0.000077
C       -3.396205    1.832072    0.000083
H       -1.735143    3.204887    0.000043
C       -3.189122   -1.896163    0.000027
H       -4.853365    0.257305    0.000111
H       -4.129978    2.631469    0.000118
C       -2.204456   -2.856737   -0.000014
C       -0.855434   -2.451452   -0.000053
H       -4.239539   -2.173436    0.000057
H       -2.440293   -3.915035   -0.000017
H       -0.059795   -3.186497   -0.000089
N       -0.484274   -1.174543   -0.000053
N        0.383204    1.499726   -0.000058
C        0.737627    2.278415   -1.223791
H        0.200131    3.233688   -1.258809
H        1.809689    2.482857   -1.216147
H        0.487056    1.693252   -2.110550
C        0.737668    2.278852    1.223381
H        1.809715    2.483341    1.215600
H        0.200147    3.234119    1.258106
H        0.487175    1.693985    2.110357
Pd       1.485847   -0.448574    0.000036
H        2.122604   -1.885317   -0.000026
C        3.730562   -1.025347   -0.000062
C        3.508041    0.351115    0.000270
H        3.982225   -1.543607   -0.920770
H        3.982298   -1.544044    0.920380
H        3.614216    0.912318   -0.924809
H        3.614207    0.911847    0.925634

23
Pd-N-t_156, G=-643.373454 a.u., freq(imag)=i76.89
C       -2.602901   -1.857000    0.009726
C       -1.292255   -1.186521   -0.010307
C       -3.731675   -1.102896    0.036243
C       -1.327075    0.266489    0.001700
C       -2.533406    1.040858    0.031932
C       -3.720929    0.370564    0.048490
C       -2.065475    2.424259    0.037357
H       -2.673482    3.318503    0.056183
C       -0.699599    2.358355    0.012443
H       -4.701576   -1.590638    0.049948
H       -4.676132    0.888614    0.071350
H        0.015956    3.168383    0.006320
N       -0.248161    1.021475   -0.009674
H       -2.625923   -2.941351    0.001199
O       -0.198628   -1.788140   -0.035025
Pd       1.507035   -0.405060   -0.051926
H        2.479656   -1.584724   -0.144171
C        3.635030    0.172640    0.516775
C        3.063752    1.122842   -0.311565
H        4.342083   -0.553073    0.128700
H        3.585717    0.264000    1.598861
H        3.292207    1.142435   -1.374733
H        2.611251    2.017868    0.106077

25
Pd-N-t_157, G=-682.336466 a.u., freq(imag)=i631.72
C       -3.394900   -1.858822   -0.000006
C       -2.033081   -2.059683   -0.000026
C       -0.969642   -1.096870   -0.000034
C       -4.171464   -0.668217    0.000019
C       -1.201057    0.312331   -0.000022
C       -3.735481    0.638485    0.000027
C       -2.400843    1.101212    0.000009
H       -3.985387   -2.774132   -0.000005
H       -1.678715   -3.087474   -0.000039
H       -5.248557   -0.818254    0.000035
H       -4.503769    1.410527    0.000049
C       -0.569260    2.415829   -0.000014
H        0.128022    3.243632   -0.000023
C       -1.955987    2.451335    0.000015
H       -2.583228    3.333468    0.000038
O        0.245007   -1.523920   -0.000052
N       -0.113483    1.131192   -0.000040
Pd       1.672273    0.053659    0.000015
H        2.723789    1.260661    0.000042
C        3.936768    0.166050   -0.000105
C        3.418978   -1.147653    0.000116
H        4.352012    0.580108    0.915282
H        4.351898    0.579830   -0.915672
H        3.404776   -1.723687    0.921868
H        3.404712   -1.723965   -0.921461

25
Pd-N-t_158, G=-682.355415 a.u., freq(imag)=i577.39
C        1.881706   -2.351771   -0.000001
C        0.884758   -1.364411    0.000049
C        1.333038    0.005872   -0.000008
C        2.722775    0.344158   -0.000057
C        3.681544   -0.695579   -0.000102
C        3.245599   -2.010789   -0.000079
H        1.570929   -3.391951    0.000034
C        3.043251    1.725591   -0.000043
H        4.739637   -0.451048   -0.000150
H        3.980101   -2.813037   -0.000113
C        2.041857    2.672304    0.000021
C        0.695673    2.252865    0.000053
H        4.088440    2.026214   -0.000075
H        2.267470    3.733884    0.000042
H       -0.116358    2.971266    0.000083
N        0.357749    0.968580    0.000023
O       -0.392701   -1.638303    0.000159
Pd      -1.565927    0.084821    0.000063
H       -2.466614    1.412862   -0.000133
C       -3.808790    0.408788   -0.000250
C       -3.414043   -0.945251   -0.000113
H       -4.176332    0.863483   -0.916344
H       -4.176694    0.863555    0.915666
H       -3.442242   -1.520713   -0.921571
H       -3.442538   -1.520595    0.921411

29
Pd-N-t_159, G=-721.974994 a.u., freq(imag)=i545.32
C        3.617980    1.591668    0.000051
C        2.250479    1.870990    0.000025
C        1.175961    0.974615   -0.000005
C        4.309134    0.373115    0.000020
C        1.254553   -0.428448    0.000023
C        3.782508   -0.913235   -0.000039
C        2.434955   -1.290072   -0.000042
H        4.250428    2.476172    0.000089
H        5.392812    0.447846    0.000032
H        4.500081   -1.731000   -0.000082
O       -0.122878    1.436508   -0.000055
N        0.140335   -1.202351    0.000034
C        0.546621   -2.507137   -0.000047
H       -0.185463   -3.303378   -0.000052
C        1.926682   -2.610580   -0.000095
H        2.509543   -3.521281   -0.000149
C       -0.398955    2.856345   -0.000134
H        0.009105    3.321175   -0.901289
H       -1.483463    2.939766   -0.000228
H        0.008952    3.321245    0.901055
H        2.005155    2.925821    0.000033
Pd      -1.701209   -0.224220    0.000084
H       -2.650184   -1.478617    0.000454
C       -3.999400   -0.538869   -0.000263
C       -3.591432    0.804102    0.000016
H       -4.348149   -1.001000    0.919993
H       -4.347796   -1.000801   -0.920757
H       -3.629792    1.373664    0.926536
H       -3.629475    1.373962   -0.926336

29
Pd-N-t_160, G=-721.959996 a.u., freq(imag)=i513.68
C       -3.746242   -1.057443   -0.000024
C       -2.346601   -1.345398    0.000002
C       -1.278205   -0.457077    0.000015
C       -4.314666    0.181872   -0.000038
C       -1.135227    0.979172    0.000009
C       -3.655236    1.453653   -0.000028
C       -2.331028    1.800473   -0.000008
H       -4.406770   -1.920276   -0.000032
H       -5.400175    0.223467   -0.000056
H       -4.336741    2.301461   -0.000038
O       -0.105245   -1.183203    0.000039
N        0.085565    1.481664    0.000027
H       -2.142512    2.867057   -0.000001
C        0.273892    2.936412    0.000013
H        1.339255    3.155362    0.000009
H       -0.168272    3.399063   -0.891622
H       -0.168266    3.399078    0.891643
C       -0.429105   -2.524507    0.000040
C       -1.770419   -2.669988    0.000018
H       -2.316757   -3.602777    0.000015
H        0.405742   -3.207190    0.000059
Pd       1.716506    0.130343    0.000010
H        2.889651    1.175368    0.000047
C        4.036895   -0.014488   -0.000015
C        3.373891   -1.250321   -0.000102
H        4.467025    0.372012    0.920608
H        4.466995    0.372155   -0.920591
H        3.293431   -1.815430    0.926207
H        3.293412   -1.815287   -0.926497

29
Pd-N-t_161, G=-722.010163 a.u., freq(imag)=i456.27
C        2.082625    2.191314   -0.000055
C        1.084761    1.241066    0.000000
C        1.406693   -0.146656   -0.000010
C        2.780501   -0.534144   -0.000056
C        3.790287    0.463139   -0.000127
C        3.441792    1.792245   -0.000129
H        1.848170    3.248545   -0.000040
C        3.068612   -1.921855   -0.000005
H        4.832381    0.159441   -0.000167
H        4.208782    2.559797   -0.000179
C        2.041049   -2.837626    0.000092
C        0.712238   -2.373489    0.000114
H        4.104986   -2.247531   -0.000037
H        2.230525   -3.905233    0.000144
H       -0.115511   -3.072618    0.000169
N        0.399372   -1.080251    0.000054
C       -0.662722    2.926873    0.000194
H       -0.287725    3.422544   -0.899593
H       -1.750574    2.929355    0.000231
H       -0.287651    3.422414    0.900021
O       -0.267690    1.539412    0.000074
Pd      -1.562039   -0.276323    0.000033
H       -2.351293   -1.631527   -0.000565
C       -3.826653   -0.802483   -0.000173
C       -3.543036    0.569108   -0.000132
H       -4.119617   -1.299889    0.920771
H       -4.119393   -1.299747   -0.921257
H       -3.625144    1.133426    0.926612
H       -3.625089    1.133422   -0.926881

27
Pd-N-t_162, G=-949.414362 a.u., freq(imag)=i453.37
C        2.942233    1.320558    0.000332
C        1.570887    0.867935    0.000049
C        3.966241    0.411294    0.000431
C        1.362099   -0.560951   -0.000065
C        2.452449   -1.504804    0.000018
C        3.734979   -1.013980    0.000266
C        1.818902   -2.804256   -0.000171
H        2.307396   -3.768548   -0.000165
C        0.471888   -2.563787   -0.000334
H        4.992724    0.763659    0.000629
H        4.593642   -1.680342    0.000341
H       -0.339470   -3.278216   -0.000501
N        0.189517   -1.188855   -0.000263
H        3.160969    2.382852    0.000428
C        0.314913    3.555120    0.000181
H        1.367741    3.846120    0.000886
H       -0.178578    3.971296   -0.885503
H       -0.179602    3.970798    0.885530
P        0.103654    1.737122   -0.000409
Pd      -1.556715    0.084443   -0.000213
H       -2.811399    1.066380   -0.000210
C       -3.862442   -0.347255    0.000693
C       -3.064818   -1.495936    0.000785
H       -4.320734    0.000321   -0.921176
H       -4.320106    0.000968    0.922629
H       -2.894859   -2.039379   -0.925623
H       -2.894226   -2.038771    0.927432

33
Pd-N-t_163, G=-1028.026851 a.u., freq(imag)=i62.48
C       -3.742848    1.483326    0.053405
C       -2.368512    1.734783    0.037127
C       -1.291683    0.837646    0.011528
C       -4.434116    0.265509    0.044261
C       -1.378081   -0.557721   -0.005012
C       -3.914957   -1.025940    0.016099
C       -2.573932   -1.421161   -0.006797
H       -4.370531    2.371271    0.075197
H       -2.108240    2.790494    0.046580
H       -5.518174    0.339684    0.059955
H       -4.641568   -1.835875    0.011643
N       -0.272795   -1.364456   -0.029472
C       -0.704953   -2.659232   -0.048320
H        0.013023   -3.466898   -0.068942
C        0.489519    2.644284   -1.448901
H        0.339786    2.079653   -2.373475
H       -0.273149    3.426000   -1.375643
H        1.473318    3.122760   -1.494492
C        0.533605    2.610757    1.462010
H        0.405529    2.026014    2.377307
H        1.521256    3.082673    1.490898
H       -0.226226    3.397922    1.427513
C       -2.088693   -2.743367   -0.035203
H       -2.680793   -3.648173   -0.043761
P        0.452744    1.492914   -0.005827
Pd       1.673780   -0.638599   -0.030978
H        2.186325   -2.120102   -0.069398
C        3.851038   -0.520182    0.636567
C        3.697006    0.250431   -0.493009
H        4.248534   -1.527044    0.579406
H        3.792680   -0.082436    1.629949
H        3.940373   -0.144782   -1.475935
H        3.582041    1.327056   -0.420654

33
Pd-N-t_164, G=-1028.063311 a.u., freq(imag)=i61.34
C       -2.136098    2.137046   -0.043516
C       -1.161928    1.152126   -0.015635
C       -1.554177   -0.218526   -0.001382
C       -2.948625   -0.542217   -0.013260
C       -3.908516    0.502686   -0.042761
C       -3.512161    1.819844   -0.058424
H       -1.845965    3.184334   -0.054009
C       -3.329789   -1.906408    0.006158
H       -4.962670    0.240692   -0.051965
H       -4.248094    2.617040   -0.080860
C       -2.362092   -2.881609    0.036242
C       -1.008782   -2.497036    0.044247
H       -4.385345   -2.163764   -0.002740
H       -2.611632   -3.936602    0.052240
H       -0.230411   -3.247541    0.064646
N       -0.604409   -1.225479    0.025572
C        0.868787    2.661934    1.450434
H        0.632172    2.129637    2.375908
H        1.914643    2.983018    1.493171
H        0.234964    3.551460    1.376275
P        0.631549    1.534690    0.008724
C        0.920725    2.615919   -1.458751
H        0.291659    3.511533   -1.431780
H        1.970127    2.927769   -1.477288
H        0.708691    2.057277   -2.374621
Pd       1.475753   -0.751877    0.031627
H        1.812853   -2.288944    0.060062
C        3.640135   -0.888519   -0.659021
C        3.598391   -0.178054    0.520210
H        3.637552   -0.382664   -1.621320
H        3.897327   -1.941425   -0.671312
H        3.633264    0.906271    0.519308
H        3.788640   -0.666862    1.472301

23
Pd-N-t_165, G=-966.363039 a.u., freq(imag)=i302.98
C       -2.835893   -1.628837   -0.000158
C       -1.481120   -1.088047   -0.000009
C       -3.908099   -0.786181   -0.000185
C       -1.373462    0.336786    0.000025
C       -2.506211    1.214726    0.000020
C       -3.759607    0.663757   -0.000108
C       -1.935081    2.551314    0.000086
H       -2.470768    3.490946    0.000110
C       -0.571713    2.377337    0.000122
H       -4.913386   -1.195053   -0.000276
H       -4.655570    1.279028   -0.000167
H        0.203110    3.130690    0.000173
N       -0.231948    1.024926    0.000049
H       -2.966377   -2.705743   -0.000224
S       -0.106540   -2.044672    0.000115
Pd       1.523583   -0.243207    0.000087
H        2.713077   -1.278605    0.000083
C        3.825706    0.158093   -0.000359
C        3.048779    1.317231   -0.000201
H        4.267132   -0.209105   -0.922621
H        4.267527   -0.209168    0.921687
H        2.889309    1.863870   -0.926810
H        2.889622    1.863840    0.926480

25
Pd-N-t_166, G=-1005.318358 a.u., freq(imag)=i546.09
C        3.685449   -1.618122    0.000027
C        2.337545   -1.925609    0.000005
C        1.199023   -1.073190   -0.000018
C        4.351623   -0.371277    0.000036
C        1.274569    0.341256   -0.000025
C        3.791671    0.889783    0.000025
C        2.425001    1.228094    0.000002
H        4.345291   -2.484246    0.000041
H        2.098385   -2.986093    0.000005
H        5.438035   -0.418773    0.000054
H        4.482748    1.731406    0.000036
C        0.512064    2.406786   -0.000048
H       -0.241249    3.183040   -0.000070
C        1.891355    2.540381   -0.000013
H        2.457070    3.462837   -0.000004
N        0.140127    1.095666   -0.000062
S       -0.361222   -1.840369   -0.000036
Pd      -1.714740    0.154934    0.000017
H       -2.588237    1.509326    0.000088
C       -3.964129    0.450259    0.000062
C       -3.577109   -0.903923   -0.000042
H       -4.322284    0.910313   -0.916394
H       -4.322275    0.910161    0.916598
H       -3.616581   -1.477591   -0.921908
H       -3.616569   -1.477742    0.921731

25
Pd-N-t_167, G=-1005.343070 a.u., freq(imag)=i458.57
C        2.219437   -2.214600   -0.000031
C        1.137953   -1.335030    0.000000
C        1.424813    0.068160    0.000000
C        2.783848    0.528343   -0.000036
C        3.842781   -0.411686   -0.000054
C        3.551742   -1.760137   -0.000051
H        2.018701   -3.281849   -0.000038
C        3.011172    1.926037   -0.000071
H        4.868557   -0.054188   -0.000085
H        4.357452   -2.489610   -0.000072
C        1.947299    2.797542   -0.000075
C        0.640701    2.273196   -0.000022
H        4.034458    2.293821   -0.000101
H        2.089451    3.873164   -0.000111
H       -0.218651    2.931967   -0.000010
N        0.383176    0.968035    0.000017
S       -0.512508   -1.939282    0.000053
Pd      -1.591671    0.193564    0.000138
H       -2.329097    1.632031    0.000401
C       -3.809221    0.650046   -0.000205
C       -3.523901   -0.728040   -0.000431
H       -4.125767    1.138131   -0.917110
H       -4.126130    1.137676    0.916818
H       -3.596744   -1.297680   -0.922331
H       -3.597175   -1.298104    0.921172

29
Pd-N-t_168, G=-1044.965792 a.u., freq(imag)=i360.07
C        3.761758    1.460061   -0.300460
C        2.399598    1.767080   -0.340874
C        1.298519    0.914416   -0.198636
C        4.403092    0.227394   -0.128951
C        1.313058   -0.470131   -0.013035
C        3.832646   -1.031578    0.043669
C        2.477462   -1.369780    0.093795
H        4.423374    2.312675   -0.433389
H        2.165821    2.813835   -0.516874
H        5.489219    0.257511   -0.138954
H        4.526709   -1.862345    0.152850
C        0.557252   -2.514975    0.269884
H       -0.193444   -3.285471    0.381669
C        1.936480   -2.658956    0.273981
H        2.491135   -3.579363    0.394383
N        0.179389   -1.214453    0.101170
S       -0.337101    1.695880   -0.332155
C       -0.408909    2.633470    1.251540
H       -1.383659    3.126411    1.269110
H       -0.311748    1.960667    2.104292
H        0.376886    3.391202    1.260482
Pd      -1.708202   -0.329910   -0.057040
H       -2.489714   -1.695292    0.090468
C       -3.985608   -0.725090   -0.122762
C       -3.650451    0.626108   -0.250273
H       -4.341792   -1.114659    0.826545
H       -4.234102   -1.314171   -1.000858
H       -3.759149    1.289415    0.604526
H       -3.653726    1.094438   -1.231402

29
Pd-N-t_169, G=-1045.002813 a.u., freq(imag)=i159.10
C       -2.243392   -2.088839   -0.419573
C       -1.204917   -1.197654   -0.223152
C       -1.469039    0.188884   -0.038455
C       -2.832260    0.624724   -0.022817
C       -3.874243   -0.321493   -0.208021
C       -3.587106   -1.651922   -0.407365
H       -2.024234   -3.139221   -0.587650
C       -3.093212    2.002976    0.176664
H       -4.902641    0.027656   -0.196563
H       -4.384231   -2.371956   -0.560294
C       -2.045487    2.877352    0.345107
C       -0.730270    2.378981    0.302012
H       -4.121939    2.351889    0.193109
H       -2.205470    3.938175    0.501905
H        0.110664    3.050493    0.419510
N       -0.439106    1.091873    0.114880
S        0.486501   -1.809773   -0.229251
C        0.620088   -2.525997    1.464043
H       -0.076214   -3.362588    1.548612
H        1.643199   -2.895196    1.567749
H        0.412493   -1.771668    2.223893
Pd       1.560773    0.387951   -0.074321
H        2.168500    1.838050    0.014475
C        3.798649    0.946984   -0.248552
C        3.572113   -0.426014   -0.323730
H        4.144015    1.399405    0.676197
H        3.945929    1.532294   -1.151276
H        3.757342   -1.052640    0.545322
H        3.561213   -0.925073   -1.289320

23
Pd-N-t_170, G=-1028.603107 a.u., freq(imag)=i671.30
C       -2.701611   -1.785251    0.000068
C       -1.498028   -1.107422   -0.000051
C       -1.430342    0.280712   -0.000080
C       -2.636685    1.051014    0.000055
C       -3.869181    0.371413    0.000175
C       -3.891231   -1.019961    0.000174
H       -4.803693    0.927056    0.000274
H       -4.842491   -1.544768    0.000267
C       -0.816271    2.379962   -0.000100
H       -0.126840    3.214785   -0.000167
N       -0.329879    1.091090   -0.000194
C       -2.198320    2.412947    0.000039
H       -2.819185    3.299225    0.000113
H       -2.735498   -2.869387    0.000088
Cl       0.083586   -1.968802   -0.000144
Pd       1.510635    0.149047   -0.000070
H        2.397280    1.473248   -0.000052
C        3.750533    0.637971    0.000265
C        3.464781   -0.743725    0.000319
H        4.088182    1.115295    0.917062
H        4.088578    1.115101   -0.916491
H        3.555170   -1.310279    0.923941
H        3.555584   -1.310412   -0.923180

23
Pd-N-t_171, G=-668.231079 a.u., freq(imag)=i672.98
C        2.466058   -1.966516    0.000003
C        1.330421   -1.192556    0.000012
C        1.371508    0.191904    0.000008
C        2.622071    0.875265   -0.000007
C        3.801188    0.099026   -0.000016
C        3.713161   -1.289195   -0.000010
H        4.777344    0.577591   -0.000027
H        4.621936   -1.884512   -0.000018
C        0.884525    2.319729    0.000011
H        0.251435    3.198485    0.000018
N        0.318363    1.066299    0.000022
C        2.268784    2.262796   -0.000004
H        2.942341    3.109814   -0.000010
H        2.405748   -3.049409    0.000006
F        0.042603   -1.756415    0.000024
Pd      -1.481681    0.052848   -0.000005
H       -2.525553    1.264687    0.000014
C       -3.751053    0.376492    0.000006
C       -3.348660   -0.980943   -0.000018
H       -4.142896    0.814090   -0.915938
H       -4.142886    0.814067    0.915965
H       -3.395078   -1.554070   -0.923390
H       -3.395060   -1.554099    0.923337

31
Pd-N-t_172, G=-702.905749 a.u., freq(imag)=i491.41
C       -2.677274   -1.442026   -0.000425
C       -1.415298   -0.858120   -0.000077
C       -1.322907    0.530680    0.000115
C       -2.465093    1.384529   -0.000058
C       -3.734879    0.775260   -0.000421
C       -3.825058   -0.614708   -0.000604
H       -2.798314   -2.522056   -0.000561
H       -4.641403    1.376267   -0.000574
H       -4.804338   -1.086380   -0.000895
C       -0.545711    2.571422    0.000464
H        0.200943    3.356851    0.000710
C       -0.011672   -2.435973    1.218202
H        0.961800   -2.932623    1.219495
H       -0.095228   -1.799181    2.100563
H       -0.804710   -3.195103    1.249174
N       -0.162547    1.252501    0.000451
N       -0.132224   -1.592021    0.000238
C       -0.011423   -2.436830   -1.217092
H        0.962047   -2.933481   -1.217812
H       -0.804438   -3.195995   -1.247710
H       -0.094777   -1.800669   -2.099928
C       -1.925863    2.710075    0.000181
H       -2.474293    3.643158    0.000167
Pd       1.468310   -0.029412    0.000002
H        2.672440   -1.099743   -0.000434
C        3.698621    0.301966   -0.000770
C        2.945694    1.494127   -0.000308
H        4.173553   -0.036734   -0.916973
H        4.174299   -0.036950    0.914966
H        2.818990    2.055047   -0.922215
H        2.819735    2.054772    0.921870

25
Pd-N-t_173, G=-682.336466 a.u., freq(imag)=i631.72
C       -3.394900   -1.858821   -0.000004
C       -2.033081   -2.059682   -0.000024
C       -0.969642   -1.096870   -0.000032
C       -4.171464   -0.668216    0.000018
C       -1.201056    0.312331   -0.000018
C       -3.735481    0.638486    0.000025
C       -2.400842    1.101213    0.000008
H       -3.985388   -2.774131   -0.000003
H       -1.678716   -3.087474   -0.000036
H       -5.248557   -0.818252    0.000033
H       -4.503768    1.410528    0.000044
C       -0.569258    2.415828   -0.000014
H        0.128024    3.243631   -0.000022
C       -1.955985    2.451336    0.000012
H       -2.583227    3.333469    0.000031
O        0.245007   -1.523920   -0.000052
N       -0.113482    1.131192   -0.000034
Pd       1.672273    0.053658    0.000014
H        2.723787    1.260662    0.000044
C        3.936766    0.166052   -0.000098
C        3.418979   -1.147653    0.000108
H        4.352004    0.580101    0.915296
H        4.351904    0.579840   -0.915658
H        3.404773   -1.723696    0.921854
H        3.404718   -1.723955   -0.921475

27
Pd-N-t_174, G=-683.487607 a.u., freq(imag)=i666.46
C        2.453832    1.806529   -0.000167
C        1.305332    1.034089   -0.000146
C        1.401239   -0.355916   -0.000031
C        2.653110   -1.027795    0.000016
C        3.824894   -0.238795   -0.000011
C        3.711157    1.145066   -0.000092
H        4.808233   -0.702691    0.000040
H        4.609719    1.756473   -0.000109
C        0.930926   -2.490168    0.000153
H        0.305650   -3.374601    0.000239
N        0.357217   -1.240889    0.000080
O       -0.022225    1.499902   -0.000295
C        2.315185   -2.419184    0.000130
H        2.997368   -3.259488    0.000204
C       -0.234909    2.909114    0.000533
H       -1.314056    3.062842    0.000667
H        0.205719    3.360985    0.896504
H        0.205609    3.362008   -0.894975
H        2.416758    2.890436   -0.000261
Pd      -1.454286   -0.252733   -0.000056
H       -2.408434   -1.532168   -0.000005
C       -3.699115   -0.665215    0.000135
C       -3.365191    0.709507   -0.000177
H       -4.064740   -1.124632    0.915719
H       -4.065137   -1.124991   -0.915116
H       -3.450403    1.277783    0.923392
H       -3.450584    1.277381   -0.923979

27
Pd-N-t_175, G=-683.470066 a.u., freq(imag)=i661.91
C        2.607879   -1.108630    0.000035
C        1.428017   -0.379211    0.000080
C        1.267929    1.018029    0.000087
C        2.515287    1.695205   -0.000033
C        3.736053    0.992055   -0.000063
C        3.826990   -0.398681   -0.000023
H        2.533777    2.779681   -0.000123
H        4.654119    1.575779   -0.000135
H        4.785702   -0.906543   -0.000062
C       -0.121099    2.976808   -0.000072
H       -1.177859    3.251447    0.000421
H        0.345497    3.439710    0.886981
H        0.344610    3.439369   -0.887777
C        0.837862   -2.520234   -0.000030
H        0.101559   -3.308483   -0.000060
N        0.009482    1.534556    0.000183
O        0.327725   -1.228966    0.000044
C        2.191467   -2.499245   -0.000031
H        2.830370   -3.372264   -0.000073
Pd      -1.484091    0.085721    0.000007
H       -2.736415    1.080070    0.000119
C       -3.768214   -0.064836   -0.000072
C       -3.109664   -1.316920   -0.000040
H       -4.238079    0.288881   -0.915176
H       -4.238313    0.288815    0.914942
H       -3.049889   -1.887930   -0.923596
H       -3.050109   -1.887922    0.923536

31
Pd-N-t_176, G=-989.556103 a.u., freq(imag)=i683.88
C        2.911075    1.190434   -0.000020
C        1.594043    0.723300   -0.000003
C        1.382967   -0.664205    0.000002
C        2.457147   -1.608292   -0.000012
C        3.769403   -1.104871   -0.000029
C        3.982835    0.274764   -0.000032
H        3.121751    2.257738   -0.000024
H        4.621273   -1.781636   -0.000039
H        5.000581    0.656689   -0.000044
C        0.461473   -2.650017    0.000008
H       -0.341679   -3.377102    0.000018
C        0.098310    2.811640    1.444959
H       -0.799695    3.437746    1.457690
H        0.129691    2.224804    2.366996
H        0.984214    3.454533    1.403010
N        0.172138   -1.305039    0.000015
C        0.098253    2.811581   -1.444998
H       -0.799764    3.437668   -1.457735
H        0.984146    3.454493   -1.403095
H        0.129626    2.224706   -2.367010
C        1.824994   -2.891285   -0.000007
H        2.304632   -3.861533   -0.000013
P        0.045240    1.661648    0.000006
Pd      -1.533040   -0.098096    0.000045
H       -2.859718    0.848642    0.000106
C       -3.799320   -0.479745   -0.000187
C       -3.026474   -1.661276    0.000025
H       -4.294623   -0.166197   -0.915677
H       -4.294882   -0.166057    0.915112
H       -2.888653   -2.216934   -0.923261
H       -2.888890   -2.216753    0.923455

25
Pd-N-t_177, G=-1005.318358 a.u., freq(imag)=i546.13
C        3.685450   -1.618119    0.000026
C        2.337546   -1.925608    0.000007
C        1.199023   -1.073190   -0.000015
C        4.351622   -0.371273    0.000031
C        1.274568    0.341256   -0.000023
C        3.791670    0.889787    0.000020
C        2.424999    1.228096   -0.000001
H        4.345293   -2.484242    0.000040
H        2.098388   -2.986092    0.000009
H        5.438035   -0.418768    0.000047
H        4.482746    1.731410    0.000027
C        0.512060    2.406785   -0.000046
H       -0.241253    3.183038   -0.000066
C        1.891351    2.540382   -0.000016
H        2.457065    3.462839   -0.000009
N        0.140126    1.095664   -0.000057
S       -0.361220   -1.840370   -0.000032
Pd      -1.714740    0.154930    0.000020
H       -2.588243    1.509319    0.000094
C       -3.964120    0.450269    0.000059
C       -3.577109   -0.903917   -0.000060
H       -4.322277    0.910333   -0.916390
H       -4.322274    0.910157    0.916600
H       -3.616584   -1.477572   -0.921935
H       -3.616580   -1.477748    0.921704

27
Pd-N-t_178, G=-1006.489469 a.u., freq(imag)=i620.68
C        2.650164    1.665707   -0.411461
C        1.447181    0.983752   -0.246828
C        1.462325   -0.394732   -0.016957
C        2.686902   -1.128282    0.071191
C        3.892315   -0.420837   -0.081298
C        3.864335    0.953325   -0.318947
H        4.847150   -0.938348   -0.021669
H        4.798591    1.494149   -0.444113
C        0.906213   -2.482191    0.337775
H        0.239965   -3.322151    0.489286
N        0.386374   -1.221114    0.146083
C        2.289267   -2.482795    0.305507
H        2.933123   -3.343346    0.432399
H        2.657030    2.733775   -0.610911
S       -0.172300    1.755435   -0.334745
C       -0.293691    2.547598    1.323219
H       -1.298034    2.969024    1.417254
H       -0.118513    1.809220    2.106948
H        0.446338    3.348453    1.385237
Pd      -1.472623   -0.338618   -0.062317
H       -2.276801   -1.713090    0.104266
C       -3.693845   -0.849626   -0.126122
C       -3.433301    0.525121   -0.293330
H       -4.078064   -1.213863    0.822875
H       -3.949745   -1.458799   -0.988793
H       -3.601455    1.206153    0.537397
H       -3.473951    0.963837   -1.286752

31
Pd-N-t_179, G=-723.154714 a.u., freq(imag)=i497.79
C       -2.587608    1.271826    0.000014
C       -1.419506    0.503150    0.000015
C       -1.371978   -0.881858    0.000010
C       -2.610444   -1.529940    0.000003
C       -3.808417   -0.792241    0.000006
C       -3.819095    0.601717    0.000011
H       -2.660483   -2.614080   -0.000003
H       -4.749849   -1.332103    0.000002
H       -4.755943    1.149068    0.000012
C        0.075825   -2.407773   -1.224789
H        1.061635   -2.876252   -1.217033
H       -0.692068   -3.189640   -1.250839
H       -0.022216   -1.779877   -2.112025
C       -0.792744    2.636041   -0.000005
H       -0.033920    3.402229   -0.000015
N       -0.069074   -1.560710   -0.000004
C        0.075818   -2.407861    1.224721
H       -0.692118   -3.189685    1.250743
H        1.061600   -2.876396    1.216902
H       -0.022156   -1.780017    2.112000
O       -0.308742    1.321824    0.000003
C       -2.141930    2.651260    0.000003
H       -2.760862    3.537706    0.000002
Pd       1.504470    0.008136    0.000004
H        2.720831   -0.987200    0.000060
C        3.810928    0.295850    0.000066
C        3.069236    1.486170   -0.000056
H        4.260773   -0.066244   -0.920901
H        4.260653   -0.066119    0.921140
H        2.945772    2.043253   -0.926473
H        2.945692    2.043408    0.926257

25
Pd-N-t_180, G=-702.555743 a.u., freq(imag)=i94.59
C        3.317856   -1.988486   -0.038017
C        1.950380   -2.107546   -0.019618
C        0.934218   -1.086726   -0.000225
C        4.167316   -0.839595   -0.041987
C        1.300745    0.299256    0.002715
C        3.819740    0.485835   -0.027762
C        2.497511    1.012284   -0.006329
H        3.853310   -2.935011   -0.051148
H        1.533605   -3.111107   -0.019189
H        5.231809   -1.056603   -0.057772
H        4.623400    1.217174   -0.033059
C        0.779953    2.468117    0.028450
H        0.061074    3.272555    0.045228
C        2.129927    2.408117    0.010379
H        2.808699    3.249601    0.009293
O       -0.291156   -1.422321    0.015057
O        0.248758    1.195356    0.023255
Pd      -1.763993    0.159660    0.033318
H       -2.713366    1.376104    0.090625
C       -3.975084   -0.144561   -0.375569
C       -3.376082   -1.251245    0.222016
H       -4.057271   -0.066886   -1.456262
H       -4.612613    0.517058    0.202364
H       -3.018646   -2.083997   -0.378706
H       -3.506004   -1.440238    1.285174

23
Pd-N-t_181, G=-664.076249 a.u., freq(imag)=i221.50
C        1.229919    2.364371   -0.000011
C        2.557917    2.101531   -0.000121
C        2.721196    0.658341   -0.000105
C        1.426890    0.151292    0.000019
C        3.783536   -0.264953   -0.000185
C        1.022434   -1.189708    0.000096
C        2.114045   -2.085228    0.000006
C        3.442801   -1.619255   -0.000128
H        4.819929    0.056631   -0.000291
H        0.645835    3.271123    0.000013
H        3.340794    2.848193   -0.000211
H        4.240969   -2.358059   -0.000187
O        0.494310    1.185449    0.000072
O       -0.254104   -1.526727    0.000271
H        1.905925   -3.151099    0.000058
Pd      -1.489272    0.168601    0.000162
H       -2.397764    1.465252    0.000197
C       -3.731691    0.168145   -0.000471
C       -3.160123   -1.113674   -0.000404
H       -4.123582    0.593031   -0.919556
H       -4.124176    0.592839    0.918450
H       -3.082002   -1.684178   -0.921793
H       -3.082605   -1.684343    0.920933

23
Pd-N-t_182, G=-1048.832085 a.u., freq(imag)=i86.63
C       -0.644664    2.401080   -0.038571
C       -1.985061    2.535768    0.002163
C       -2.551015    1.201755    0.026667
C       -1.452474    0.334630   -0.002701
C       -3.841314    0.652929    0.066549
C       -1.585652   -1.042308    0.002091
C       -2.860000   -1.592466    0.040614
C       -3.975226   -0.733781    0.073590
H       -4.717414    1.292332    0.090610
H        0.176102    3.099286   -0.073500
H       -2.524439    3.472760    0.011915
H       -4.965117   -1.177007    0.104149
O       -0.272498    1.046635   -0.040819
H       -2.992507   -2.668899    0.044407
Cl      -0.131301   -2.062219   -0.049745
Pd       1.617700   -0.266737   -0.043068
H        2.720631   -1.318154   -0.113170
C        3.819439    0.315917    0.397249
C        3.084256    1.358382   -0.146450
H        4.512213   -0.252686   -0.216702
H        3.911355    0.191870    1.472928
H        3.179202    1.611321   -1.200181
H        2.648152    2.112267    0.505664

23
Pd-N-t_183, G=-688.460073 a.u., freq(imag)=i161.83
C       -0.763624    2.341051   -0.012774
C       -2.111629    2.373340    0.026422
C       -2.580420    1.000217    0.035873
C       -1.418689    0.226649    0.000505
C       -3.819748    0.339395    0.066243
C       -1.442163   -1.152373   -0.009646
C       -2.648650   -1.820816    0.018757
C       -3.833085   -1.054564    0.057943
H       -4.749060    0.898121    0.094565
H        0.002861    3.099146   -0.036616
H       -2.716926    3.269089    0.045357
H       -4.782696   -1.578706    0.080851
O       -0.289966    1.017246   -0.028276
H       -2.675018   -2.904896    0.010048
F       -0.223828   -1.815940   -0.053143
Pd       1.574130   -0.349041   -0.059683
H        2.630106   -1.444697   -0.181097
C        3.770998    0.024099    0.450263
C        3.154822    1.112934   -0.167960
H        4.463176   -0.605123   -0.102852
H        3.802281   -0.064275    1.533099
H        3.331513    1.319099   -1.221487
H        2.771085    1.934035    0.434306

27
Pd-N-t_184, G=-703.729539 a.u., freq(imag)=i83.81
C        0.698614   -2.532396   -0.038027
C        2.046181   -2.589123   -0.002783
C        2.537445   -1.224848    0.021478
C        1.395246   -0.426524   -0.002059
C        3.791872   -0.592897    0.057163
C        1.404515    0.961393    0.004167
C        2.648203    1.583330    0.038867
C        3.820767    0.797572    0.065517
H        4.711013   -1.168301    0.076945
H       -0.081014   -3.276738   -0.068551
H        2.636556   -3.494859    0.004117
H        4.776675    1.310504    0.092785
O        0.252781   -1.203100   -0.037563
O        0.162259    1.588516   -0.027978
H        2.733590    2.663283    0.045546
C        0.136283    3.036560   -0.071265
H        0.600513    3.438012    0.833132
H        0.659137    3.384921   -0.965605
H       -0.913166    3.318315   -0.113688
Pd      -1.551451    0.188562   -0.027700
H       -2.613615    1.289584   -0.060478
C       -3.789427   -0.261006    0.312333
C       -3.067169   -1.362604   -0.128625
H       -4.419519    0.297284   -0.374088
H       -3.954150   -0.085213    1.371729
H       -3.114007   -1.670225   -1.171057
H       -2.710766   -2.100492    0.587160

29
Pd-N-t_185, G=-1008.548040 a.u., freq(imag)=i76.64
C       -3.667095    1.605482    0.201448
C       -2.317106    1.844210    0.096181
C       -1.216627    0.943392   -0.104181
C       -4.413947    0.389038    0.139097
C       -1.441565   -0.465076   -0.073225
C       -3.940700   -0.889569    0.029933
C       -2.571954   -1.284872   -0.034706
H       -4.275204    2.496839    0.337121
H       -2.039722    2.892125    0.152997
H       -5.492773    0.503546    0.199568
H       -4.667287   -1.697524    0.016900
C       -0.750184   -2.602736   -0.049988
H        0.033892   -3.343107   -0.039980
C       -2.098166   -2.646677   -0.034548
H       -2.711358   -3.536714   -0.011860
O       -0.323046   -1.286952   -0.074879
P        0.409905    1.506431   -0.480639
C        0.517841    3.283510    0.045717
H        1.559776    3.595300   -0.074197
H       -0.089074    3.928685   -0.597005
H        0.232120    3.430503    1.091853
Pd       1.774391   -0.468549    0.062643
H        2.427437   -1.865600    0.368578
C        3.980459   -0.417985   -0.289053
C        3.604042    0.618836    0.561698
H        4.061243   -0.259432   -1.361495
H        4.462856   -1.307268    0.100568
H        3.466179    1.623621    0.176939
H        3.735730    0.526130    1.636816

31
Pd-N-t_186, G=-1009.788487 a.u., freq(imag)=i76.74
C       -2.849829   -1.103277   -0.011079
C       -1.610328   -0.456098    0.000753
C       -1.411850    0.919103   -0.018843
C       -2.585416    1.688887   -0.054948
C       -3.852131    1.081459   -0.069831
C       -4.002566   -0.305745   -0.048044
H       -2.522124    2.773140   -0.072047
H       -4.735332    1.711674   -0.098570
H       -4.990784   -0.754399   -0.058872
C        0.414109    2.679762    1.445115
H        1.412315    3.127383    1.487725
H       -0.325891    3.482175    1.362669
H        0.239915    2.127426    2.372599
C       -1.220163   -2.657499    0.053023
H       -0.544913   -3.497441    0.084035
C        0.478177    2.624647   -1.466700
H       -0.262685    3.430287   -1.445830
H        1.478567    3.069264   -1.482730
H        0.341562    2.038264   -2.379484
O       -0.594184   -1.400678    0.039848
C       -2.561002   -2.523221    0.023018
H       -3.274268   -3.335743    0.025043
P        0.311834    1.528530    0.007804
Pd       1.497600   -0.679526    0.047739
H        2.042829   -2.147347    0.107979
C        3.631484   -0.692168   -0.646091
C        3.491802    0.154718    0.445352
H        3.574326   -0.310882   -1.662702
H        4.049664   -1.685864   -0.531221
H        3.412414    1.227473    0.304923
H        3.757053   -0.183147    1.444306

25
Pd-N-t_187, G=-1025.527074 a.u., freq(imag)=i87.48
C        3.647281   -1.728590   -0.059686
C        2.292145   -1.977896   -0.032986
C        1.173699   -1.083278   -0.003620
C        4.371960   -0.505174   -0.063139
C        1.375771    0.320800    0.007163
C        3.875947    0.774229   -0.037755
C        2.508280    1.151802   -0.003615
H        4.268520   -2.620740   -0.081137
H        2.007450   -3.026443   -0.035439
H        5.453744   -0.603831   -0.087576
H        4.592288    1.591337   -0.043586
C        0.674703    2.448747    0.053109
H       -0.114035    3.184244    0.081001
C        2.022693    2.507768    0.026143
H        2.627299    3.403957    0.027525
O        0.256722    1.133542    0.041058
S       -0.390972   -1.787535    0.023110
Pd      -1.796438    0.246053    0.044614
H       -2.558811    1.605016    0.134574
C       -3.953305    0.099237   -0.569281
C       -3.616493   -0.918806    0.318998
H       -3.897501   -0.055020   -1.643858
H       -4.530416    0.955577   -0.237927
H       -3.367505   -1.910435   -0.047352
H       -3.879200   -0.842882    1.371306

23
Pd-N-t_188, G=-987.074177 a.u., freq(imag)=i665.73
C       -0.719063    2.379079   -0.000117
C       -2.067527    2.473031   -0.000024
C       -2.591396    1.121619    0.000039
C       -1.472796    0.284531   -0.000024
C       -3.863001    0.525777    0.000138
C       -1.470662   -1.107458   -0.000008
C       -2.760038   -1.668423    0.000092
C       -3.916163   -0.867875    0.000162
H       -4.768457    1.124465    0.000195
H        0.080883    3.102465   -0.000193
H       -2.633785    3.394526   -0.000003
H       -4.885043   -1.360558    0.000238
O       -0.313234    1.050847   -0.000117
H       -2.857197   -2.750042    0.000111
S        0.030195   -2.042384   -0.000138
Pd       1.540557   -0.175124   -0.000059
H        2.843321   -1.112646    0.000182
C        3.826570    0.044983    0.000402
C        3.140584    1.283522    0.000046
H        4.308009   -0.292452   -0.915072
H        4.307316   -0.292273    0.916300
H        3.061772    1.850283   -0.924488
H        3.061270    1.850560    0.924365

27
Pd-N-t_189, G=-1026.733364 a.u., freq(imag)=i514.33
C        0.699100    2.520826    0.397713
C        2.040675    2.640267    0.330883
C        2.574696    1.317521    0.075563
C        1.464581    0.468735    0.010740
C        3.848024    0.758419   -0.108742
C        1.531268   -0.897449   -0.227378
C        2.807579   -1.433995   -0.425690
C        3.944977   -0.610445   -0.356449
H        4.739001    1.376607   -0.067710
H       -0.107475    3.215989    0.567672
H        2.598270    3.559166    0.447713
H        4.921893   -1.056993   -0.510941
O        0.303066    1.189655    0.206128
H        2.919793   -2.492363   -0.640090
S        0.029401   -1.876567   -0.325379
C        0.021286   -2.726117    1.311276
H       -0.901134   -3.309739    1.355479
H        0.881023   -3.397446    1.354689
H        0.054550   -2.003814    2.127464
Pd      -1.572117   -0.039429   -0.106528
H       -2.827950   -0.954975   -0.340000
C       -3.875073    0.352108   -0.248399
C       -3.103841    1.492311    0.012268
H       -4.420835   -0.131833    0.557914
H       -4.239131    0.158515   -1.254416
H       -3.045452    1.884135    1.025571
H       -2.869777    2.181240   -0.796735

29
Pd-N-t_190, G=-718.190252 a.u., freq(imag)=i619.89
C       -0.615114    2.993632    0.000010
C        0.674468    3.406355   -0.000005
C        0.727793    1.149443    0.000001
H        1.091059    4.401963   -0.000013
N        1.477266    2.266039   -0.000012
N       -0.571167    1.600008    0.000013
C        2.940020    2.306526   -0.000014
H        3.295608    2.826240   -0.893433
H        3.295621    2.826070    0.893500
H        3.311354    1.282894   -0.000115
H       -1.529733    3.563321    0.000013
C       -1.643196    0.680446    0.000008
C       -2.978332    1.076969    0.000033
N       -1.267564   -0.614069   -0.000024
C       -3.958650    0.086842    0.000021
H       -3.251214    2.125214    0.000062
C       -2.223317   -1.560587   -0.000035
C       -3.579670   -1.255523   -0.000014
H       -5.007428    0.366199    0.000040
H       -1.875116   -2.586604   -0.000061
H       -4.314344   -2.052624   -0.000024
Pd       0.884809   -0.898677   -0.000007
H        2.489206   -1.044504    0.000050
C        2.422933   -2.644163    0.000065
C        1.076352   -3.056983   -0.000011
H        3.002991   -2.702572    0.917915
H        3.003105   -2.702600   -0.917712
H        0.629064   -3.412728    0.925353
H        0.629175   -3.412726   -0.925429

31
Pd-N-t_191, G=-794.402168 a.u., freq(imag)=i630.67
C       -2.137616    1.690354    0.000032
C       -1.492412    2.901040    0.000019
C        0.137642    1.315364   -0.000068
H       -1.883129    3.906601    0.000040
N       -0.125163    2.640461   -0.000042
N       -1.103160    0.745009   -0.000014
C        0.893973    3.691265    0.000032
H        0.784784    4.311965   -0.892914
H        0.785818    4.310882    0.893861
H        1.874190    3.216677   -0.000824
C       -1.316100   -0.623221    0.000005
C       -2.640637   -1.095083    0.000006
N       -0.213679   -1.389215    0.000014
C       -2.788232   -2.493684   -0.000016
C       -0.389030   -2.720928   -0.000024
C       -1.658628   -3.305508   -0.000042
H       -3.782552   -2.930758   -0.000019
H        0.510861   -3.324954   -0.000024
H       -1.748255   -4.386025   -0.000065
C       -3.726115   -0.131725    0.000030
H       -4.744330   -0.507196    0.000034
C       -3.488551    1.207931    0.000050
H       -4.302487    1.924280    0.000075
Pd       1.607327   -0.145989   -0.000031
H        2.907883    0.798922   -0.000138
C        3.911849   -0.448121   -0.000035
C        3.169256   -1.645050    0.000220
H        4.386793   -0.110287    0.917928
H        4.386657   -0.110622   -0.918191
H        3.064156   -2.206585    0.925623
H        3.064165   -2.206984   -0.924940

27
Pd-N-t_192, G=-679.663102 a.u., freq(imag)=i689.81
C        3.037223    0.451038   -0.000165
C        0.839987    1.712464   -0.000036
C        1.117345    3.070025    0.000084
C        3.317999   -0.882217   -0.000147
C        1.068163   -0.666459    0.000092
H        4.262668   -1.403595   -0.000223
N        2.101181   -1.550993   -0.000003
N        1.659833    0.561005   -0.000020
C        1.958323   -2.998307    0.000124
H        2.424863   -3.428113   -0.892184
H        2.424615   -3.427944    0.892644
H        0.893802   -3.232634    0.000018
C       -1.112122    2.686158    0.000012
H       -2.191292    2.762021   -0.000014
C       -0.157994    3.698001    0.000107
H       -0.350071    4.763479    0.000173
H        3.686678    1.311811   -0.000281
H        2.088317    3.548380    0.000158
N       -0.498128    1.463269   -0.000090
Pd      -0.995694   -0.570596    0.000046
H       -1.352721   -2.165651    0.000230
C       -2.911919   -1.827745   -0.000042
C       -3.142523   -0.432175   -0.000230
H       -3.076262   -2.393781    0.913825
H       -3.076011   -2.393986   -0.913825
H       -3.430006    0.064992    0.922021
H       -3.429733    0.064788   -0.922677

29
Pd-N-t_193, G=-755.869217 a.u., freq(imag)=i701.23
C       -2.494872    1.055214   -0.000032
C       -1.155622   -0.953310    0.000176
C       -2.268178   -1.792211    0.000048
C       -3.550072   -1.154471   -0.000065
C       -3.666006    0.223175   -0.000120
C       -2.146093    2.397578   -0.000196
C       -0.183651    1.227693    0.000285
H       -4.458455   -1.752213   -0.000156
H       -4.642054    0.695786   -0.000263
H       -2.753840    3.288243   -0.000399
N       -0.752713    2.463147   -0.000044
N       -1.261996    0.405885    0.000244
C       -0.003523    3.709946   -0.000137
H       -0.242796    4.297610   -0.892194
H       -0.243388    4.298092    0.891442
H        1.059625    3.468620    0.000276
C       -0.294428   -2.910156   -0.000015
H        0.485182   -3.660691   -0.000082
C       -1.670502   -3.101526   -0.000055
H       -2.179253   -4.056848   -0.000166
N        0.034086   -1.558411    0.000118
Pd       1.540499    0.002990    0.000090
H        2.657803    1.177628    0.000394
C        3.827451    0.099037    0.000109
C        3.307681   -1.216136   -0.000658
H        4.256105    0.501055    0.915073
H        4.256339    0.502058   -0.914305
H        3.296493   -1.790689    0.921469
H        3.296519   -1.789534   -0.923509

26
Pd-N-t_194, G=-662.460069 a.u., freq(imag)=i579.57
C       -1.388997    1.201702    0.000011
C       -2.218979    2.336754   -0.000031
C       -1.367305    3.450680   -0.000034
C       -0.054163    2.953609    0.000007
N       -0.066739    1.603541    0.000039
H       -3.301901    2.346199   -0.000061
H       -1.656600    4.493849   -0.000061
H        0.879219    3.501392    0.000023
C       -1.664092   -0.201653    0.000005
C       -2.964480   -0.757324   -0.000008
N       -0.574244   -1.034218    0.000009
C       -3.131569   -2.128699   -0.000018
H       -3.819347   -0.089789   -0.000010
C       -0.753186   -2.367306    0.000001
C       -2.003284   -2.965212   -0.000013
H       -4.131158   -2.555239   -0.000028
H        0.151937   -2.965657    0.000009
H       -2.092515   -4.045937   -0.000019
Pd       1.282592    0.041733    0.000025
H        2.593719    0.961852    0.000085
C        3.501274   -0.439473   -0.000126
C        2.676192   -1.582855    0.000014
H        4.002814   -0.136489    0.915053
H        4.002647   -0.136594   -0.915433
H        2.535267   -2.139897    0.923239
H        2.535120   -2.140016   -0.923116

26
Pd-N-t_195, G=-682.701772 a.u., freq(imag)=i466.16
C       -0.575123    2.846273   -0.000200
C        0.546948    3.609214    0.000054
C        1.660882    2.711520    0.000199
C        1.159092    1.440455    0.000022
O       -0.226606    1.512979   -0.000228
H       -1.632762    3.055785   -0.000391
H        0.585113    4.689177    0.000130
H        2.705191    2.989693    0.000416
C        1.736655    0.107902    0.000026
C        3.126309   -0.079581    0.000032
N        0.886031   -0.953456   -0.000006
C        3.641688   -1.369024   -0.000005
H        3.785466    0.781174    0.000048
C        1.396641   -2.201734   -0.000066
C        2.761685   -2.454092   -0.000065
H        4.715602   -1.526821   -0.000000
H        0.677405   -3.011338   -0.000107
H        3.120818   -3.477056   -0.000111
Pd      -1.204160   -0.504052    0.000017
H       -1.752152   -1.972209    0.000384
C       -3.345013   -1.415311    0.000048
C       -3.302160   -0.015131    0.000042
H       -3.547718   -1.955246    0.921461
H       -3.547697   -1.955299   -0.921340
H       -3.476460    0.527978    0.926684
H       -3.476440    0.527974   -0.926608

28
Pd-N-t_196, G=-758.890212 a.u., freq(imag)=i576.13
C        3.605292    1.280739   -0.000009
C        2.240016    1.611058   -0.000003
C        1.162783    0.707102   -0.000000
C        4.187798    0.013158   -0.000009
C        1.105328   -0.678031   -0.000002
C        3.590526   -1.258043   -0.000004
C        2.236329   -1.598354    0.000000
H        4.293881    2.122194   -0.000012
H        5.274307    0.007952   -0.000013
H        4.283165   -2.097215   -0.000002
O       -0.024930    1.400250    0.000007
N       -0.059763   -1.359646    0.000001
C        0.269989   -2.694490    0.000009
H       -0.510086   -3.443999    0.000013
C        0.295325    2.755422    0.000008
C        1.631993    2.927511    0.000002
H        2.153435    3.874530    0.000001
H       -0.547789    3.428189    0.000014
C        1.639472   -2.888062    0.000008
H        2.157639   -3.836972    0.000011
Pd      -1.803396   -0.172022    0.000002
H       -2.879351   -1.318416   -0.000015
C       -4.126121   -0.264925   -0.000028
C       -3.587017    1.031461    0.000010
H       -4.518930   -0.689456    0.920828
H       -4.518882   -0.689416   -0.920922
H       -3.561848    1.601913    0.926359
H       -3.561822    1.601957   -0.926312

24
Pd-N-t_197, G=-644.182201 a.u., freq(imag)=i655.27
C       -0.484797    2.738918   -0.000180
C       -1.790120    3.102607    0.000007
C       -2.575334    1.901850    0.000219
C       -1.708838    0.840812    0.000150
O       -0.406882    1.352968   -0.000079
H        0.457598    3.261043   -0.000333
H       -2.163688    4.117615   -0.000008
H       -3.653246    1.832182    0.000386
C       -1.781623   -0.589742    0.000160
C       -2.875570   -1.461180    0.000142
N       -0.607928   -1.323251   -0.000021
C       -2.344972   -2.767055   -0.000058
H       -3.920394   -1.176987    0.000244
C       -0.955779   -2.637958   -0.000161
H       -2.902348   -3.695189   -0.000117
H       -0.197761   -3.410241   -0.000292
Pd       1.144868   -0.232643   -0.000110
H        2.176438   -1.452283    0.000167
C        3.411653   -0.512178    0.000555
C        2.997233    0.840218   -0.000060
H        3.804331   -0.949646   -0.914598
H        3.803700   -0.949010    0.916282
H        3.045690    1.412327   -0.923729
H        3.045192    1.413015    0.923209

14
Pd-O-c_031, G=-843.052739 a.u.
C        2.682157    0.363045   -0.000073
H        3.626048    0.892253   -0.000117
C        2.582233   -0.957189   -0.000061
H        3.416050   -1.648386   -0.000140
F        1.376407   -1.590208    0.000040
Cl       1.282222    1.429829    0.000042
Pd      -0.595274   -0.206644    0.000019
H       -2.193771   -1.250448    0.000060
C       -2.983204   -0.380021   -0.000023
C       -2.278001    0.920869   -0.000082
H       -3.548354   -0.593769    0.910052
H       -3.548241   -0.593867   -0.910148
H       -2.286822    1.512230    0.916438
H       -2.286839    1.512147   -0.916654

14
Pd-O-c_032, G=-781.318910 a.u.
C        2.507911    0.511302   -0.000127
H        3.445183    1.063783   -0.000232
C        2.590306   -0.815873   -0.000089
H        3.472369   -1.440665   -0.000174
F        1.435606   -1.595342    0.000049
S        1.050549    1.501383   -0.000031
Pd      -0.482617   -0.233749    0.000080
H       -2.359237   -1.330638    0.000543
C       -3.005847   -0.403273   -0.000320
C       -2.159385    0.854756    0.000126
H       -3.623424   -0.507065    0.896788
H       -3.621717   -0.507446   -0.898539
H       -2.220167    1.464315    0.902632
H       -2.219801    1.464639   -0.902193

18
Pd-O-c_033, G=-820.957846 a.u.
C        2.501885   -0.205718   -0.303738
H        3.513385    0.125704   -0.518603
C        2.286206   -1.468682    0.043536
H        3.033996   -2.245283    0.151787
F        1.034133   -1.939361    0.310778
S        1.209787    1.001241   -0.557027
C        1.552049    2.182034    0.816735
H        0.795101    2.966476    0.747968
H        1.503190    1.682106    1.783941
H        2.540191    2.617459    0.650690
Pd      -0.691430   -0.291939    0.022943
H       -2.489989   -1.087309    0.351391
C       -3.113040   -0.146063    0.104752
C       -2.219952    0.995535   -0.257825
H       -3.679195    0.009204    1.026318
H       -3.749999   -0.488478   -0.714145
H       -2.144313    1.815783    0.456894
H       -2.223245    1.325314   -1.296969

18
Pd-O-c_034, G=-452.905391 a.u.
C        2.372359    0.267265    0.000098
H        3.338608    0.775537    0.000071
C        2.311788   -1.226042   -0.000186
H        3.251847   -1.794336   -0.000607
N        1.262011    0.910116    0.000077
O        1.230849   -1.801716   -0.000030
C        1.259932    2.371347   -0.000121
H        0.717907    2.716232   -0.885888
H        0.716989    2.716506    0.884964
H        2.274565    2.781356    0.000329
Pd      -0.477976   -0.279606    0.000095
H       -2.137558   -1.208814    0.000067
C       -2.855813   -0.278177   -0.000248
C       -2.062291    0.978009   -0.000003
H       -3.438987   -0.452445    0.906507
H       -3.438297   -0.452413   -0.907448
H       -2.067629    1.574313    0.912835
H       -2.067264    1.574432   -0.912763

22
Pd-O-c_035, G=-758.936182 a.u.
C       -2.455748    0.121805   -0.000098
H       -3.525637   -0.067539   -0.000467
C       -1.981077    1.503175    0.000242
H       -2.725488    2.304651    0.000813
N       -0.723028    1.782358   -0.000318
C       -1.974605   -2.770877   -0.000497
H       -1.624305   -3.306781   -0.888806
H       -1.623329   -3.308254    0.886526
H       -3.067425   -2.735011    0.000131
C       -0.291735    3.174847   -0.000001
H        0.327449    3.357835    0.885118
H        0.326965    3.358447   -0.885327
H       -1.137536    3.872097    0.000491
P       -1.284208   -1.073824    0.000461
Pd       0.692886    0.040567   -0.000075
H        2.589941    0.742751   -0.000913
C        3.121141   -0.283277   -0.000299
C        2.131827   -1.407944    0.000625
H        3.733745   -0.231986    0.903051
H        3.733480   -0.233221   -0.903897
H        2.072535   -2.006579    0.909496
H        2.072354   -2.007979   -0.907308

18
Pd-O-c_036, G=-775.877203 a.u.
C        2.571541   -0.392916   -0.000193
H        3.647138   -0.567530   -0.000526
C        2.127900    1.001992   -0.000015
H        2.888547    1.785788    0.000114
N        0.876378    1.307738   -0.000024
C        0.484706    2.715070    0.000101
H       -0.129454    2.906945   -0.885219
H       -0.129695    2.906718    0.885300
H        1.352830    3.381727    0.000302
S        1.545820   -1.668810   -0.000045
Pd      -0.534502   -0.260371    0.000113
H       -1.967426   -1.464072    0.000291
C       -2.869015   -0.688697    0.000009
C       -2.351560    0.696449   -0.000468
H       -3.397780   -0.985817    0.908106
H       -3.397769   -0.986480   -0.907877
H       -2.464353    1.277932    0.914127
H       -2.464164    1.277269   -0.915507

18
Pd-O-c_037, G=-838.083702 a.u.
C        2.657898   -0.070592    0.046640
H        3.722394   -0.234960    0.069322
C        2.010025    1.115660   -0.001407
H        2.653518    2.000128    0.035276
N        0.682150    1.344316   -0.124338
C        0.192572    2.697463    0.054086
H       -0.631077    2.903483   -0.638912
H       -0.173246    2.892847    1.074894
H        0.990999    3.424656   -0.155809
Cl       1.703500   -1.577638    0.020978
Pd      -0.522812   -0.281127   -0.025151
H       -2.039497   -1.605406    0.016304
C       -2.893217   -0.834896    0.046801
C       -2.344142    0.566907    0.031688
H       -3.428068   -1.095397    0.964099
H       -3.487590   -1.091191   -0.834547
H       -2.489311    1.150141    0.941902
H       -2.542116    1.149932   -0.868686

18
Pd-O-c_038, G=-477.709397 a.u.
C        2.499080   -0.924600    0.085172
H        3.421478   -1.478776    0.145978
C        2.287077    0.398387   -0.008231
H        3.167149    1.043053    0.056679
N        1.081698    1.004673   -0.235817
C        0.968297    2.409821    0.105477
H        0.134497    2.860311   -0.442348
H        0.807914    2.599638    1.180417
H        1.885666    2.943298   -0.190194
F        1.373590   -1.770633    0.047213
Pd      -0.444611   -0.302189   -0.033237
H       -2.261411   -1.318007    0.063489
C       -2.914068   -0.384012    0.079024
C       -2.064124    0.866893    0.021363
H       -3.486303   -0.485415    1.005605
H       -3.567837   -0.512720   -0.788621
H       -2.081785    1.492064    0.915831
H       -2.159025    1.461307   -0.888945

26
Pd-O-c_039, G=-512.375828 a.u.
C       -2.218287    0.760982   -0.067549
H       -3.185549    1.276955   -0.075520
C       -2.218522   -0.599923   -0.029838
H       -3.102263   -1.225348   -0.110611
N       -1.096672    1.503149   -0.121699
N       -0.928346   -1.296410    0.018888
C       -1.189610    2.927809    0.097699
H       -0.455351    3.464047   -0.518358
H       -2.187025    3.311899   -0.173645
H       -1.006810    3.220453    1.147643
C       -0.788614   -2.211991   -1.142896
H        0.170941   -2.735150   -1.101788
H       -1.602162   -2.953243   -1.132348
H       -0.851766   -1.628018   -2.061750
C       -0.802912   -2.075264    1.279526
H       -1.603918   -2.827865    1.333867
H        0.167257   -2.580072    1.317976
H       -0.899681   -1.393821    2.125172
Pd       0.571793    0.232952   -0.021211
H        2.054323    1.391553   -0.009487
C        2.920532    0.585610    0.006992
C        2.360132   -0.796324    0.007005
H        3.462737    0.869344    0.912847
H        3.485505    0.859644   -0.887867
H        2.514272   -1.374926    0.919305
H        2.535796   -1.383798   -0.895669

22
Pd-O-c_040, G=-492.965642 a.u.
C       -2.442102    0.230265   -0.296122
H       -3.492735    0.122882   -0.537486
C       -1.790108    1.389011   -0.068219
H       -2.356744    2.319699   -0.151040
N       -0.474295    1.488342    0.298876
C        0.171786    2.772812    0.105549
H        1.073094    2.832805    0.723522
H        0.464599    2.977070   -0.938706
H       -0.503184    3.583849    0.422841
O       -1.681961   -0.960548   -0.342604
C       -2.246171   -2.026905    0.424558
H       -3.251941   -2.261188    0.052424
H       -1.601134   -2.898619    0.287963
H       -2.304547   -1.759671    1.486364
Pd       0.472802   -0.266970   -0.033492
H        1.814183   -1.866214   -0.206586
C        2.759201   -1.239012   -0.095498
C        2.415245    0.224392    0.089581
H        3.316238   -1.449623   -1.013387
H        3.266610   -1.686444    0.764813
H        2.724417    0.883445   -0.724255
H        2.670907    0.645228    1.063794

26
Pd-O-c_041, G=-799.031473 a.u.
C        0.697441    2.202092   -0.000976
H        0.739967    3.297595   -0.000476
C        1.885113    1.501182   -0.000462
H        2.834602    2.027203   -0.001065
N       -0.535626    1.675802   -0.002828
C       -1.693794    2.544567    0.002449
H       -2.317761    2.383519    0.892814
H       -1.386474    3.601030   -0.003536
H       -2.329485    2.376817   -0.878099
C        2.692720   -0.943982    1.433480
H        2.672015   -2.039670    1.423935
H        3.736965   -0.611273    1.401497
H        2.241032   -0.592900    2.365561
C        2.695617   -0.945182   -1.430673
H        3.739720   -0.612192   -1.396987
H        2.675180   -2.040865   -1.419998
H        2.245680   -0.595215   -2.364021
P        1.731190   -0.260461    0.000108
Pd      -0.680255   -0.370538   -0.000626
H       -1.187262   -2.206612    0.000697
C       -2.361272   -2.070569    0.000745
C       -2.734612   -0.628054   -0.000310
H       -2.644797   -2.620739    0.901920
H       -2.644996   -2.622088   -0.899545
H       -3.194210   -0.241256    0.908760
H       -3.194191   -0.242649   -0.909985

22
Pd-O-c_042, G=-815.971050 a.u.
C       -2.344156    0.840088   -0.322621
H       -3.378783    1.082828   -0.529050
C       -1.406585    1.802831   -0.056417
H       -1.752025    2.841810   -0.016026
N       -0.096248    1.609773    0.166610
C        0.781005    2.749768    0.334501
H        1.426692    2.624574    1.212871
H        1.435202    2.904388   -0.537007
H        0.195482    3.669692    0.478733
S       -1.826630   -0.831483   -0.519015
C       -2.361492   -1.655674    1.047130
H       -3.453487   -1.655424    1.095030
H       -2.001129   -2.689000    1.022968
H       -1.948607   -1.131277    1.910659
Pd       0.575267   -0.289921   -0.097168
H        1.580858   -1.972135   -0.256422
C        2.641521   -1.540818   -0.056805
C        2.577784   -0.061497    0.182999
H        3.185940   -1.831281   -0.959388
H        2.977295   -2.126178    0.803673
H        3.025652    0.571420   -0.583845
H        2.815948    0.274056    1.192779

22
Pd-O-c_043, G=-877.746207 a.u.
C        2.504184   -0.725999   -0.002753
H        3.513165   -1.119050   -0.004654
C        2.229238    0.572340   -0.002961
H        3.064555    1.273235   -0.005206
N        0.912171    1.188532    0.000098
C        0.803049    2.051762   -1.222639
H       -0.158522    2.566781   -1.209162
H        1.608459    2.797348   -1.231452
H        0.875230    1.427862   -2.114488
C        0.806420    2.046556    1.226936
H       -0.155178    2.561644    1.218241
H        0.880992    1.418793    2.115860
H        1.611907    2.792037    1.236752
Cl       1.283633   -1.983841    0.000602
Pd      -0.668845   -0.299385    0.000041
H       -2.238051   -1.370480    0.000092
C       -3.039018   -0.510306   -0.000460
C       -2.366382    0.813983   -0.000734
H       -3.603923   -0.736379    0.906542
H       -3.603317   -0.737020   -0.907679
H       -2.430441    1.406609    0.912046
H       -2.429897    1.405895   -0.914011

22
Pd-O-c_044, G=-517.379669 a.u.
C       -2.194167   -1.445470    0.000302
H       -2.996541   -2.171698    0.000523
C       -2.319374   -0.126690    0.000360
H       -3.316997    0.309064    0.000711
N       -1.205416    0.809723   -0.000003
C       -1.302964    1.669714    1.224064
H       -0.488164    2.395562    1.214226
H       -2.260821    2.205577    1.231766
H       -1.229308    1.044015    2.114371
C       -1.303402    1.669239   -1.224383
H       -0.488582    2.395072   -1.215103
H       -1.230064    1.043183   -2.114465
H       -2.261260    2.205095   -1.231938
F       -0.962591   -2.039799   -0.000035
Pd       0.639974   -0.313605   -0.000091
H        2.384691   -1.122208   -0.000135
C        3.019358   -0.142017    0.000131
C        2.123720    1.048757    0.000154
H        3.617470   -0.260087   -0.906144
H        3.617171   -0.260330    0.906569
H        2.087962    1.645805   -0.911741
H        2.087858    1.645693    0.912117

22
Pd-O-c_045, G=-492.986793 a.u.
C        1.864814   -1.625378   -0.000195
H        2.627126   -2.416642   -0.000284
C        2.283952   -0.336070   -0.000351
H        3.323627   -0.019302   -0.000337
O        0.621729   -2.021694    0.000028
N        1.275957    0.733839   -0.000016
C        1.414472    1.581284   -1.213170
H        1.296770    0.954487   -2.097586
H        0.654737    2.368208   -1.212053
H        2.412541    2.044211   -1.232362
C        1.414509    1.580538    1.213686
H        1.296873    0.953172    2.097705
H        2.412565    2.043480    1.233103
H        0.654749    2.367442    1.213101
Pd      -0.586456   -0.293162   -0.000009
H       -2.352956   -1.025776    0.000046
C       -2.957208   -0.022261    0.000068
C       -2.030136    1.153000   -0.000178
H       -3.568027   -0.127997    0.900398
H       -3.568304   -0.128174   -0.900056
H       -2.030274    1.761308    0.906238
H       -2.030421    1.761046   -0.906768

26
Pd-O-c_046, G=-532.649106 a.u.
C        2.399486   -0.251499   -0.074808
H        3.444966   -0.544324   -0.100984
C        2.016279    1.022613   -0.016906
H        2.755777    1.819812   -0.007769
O        1.486804   -1.270780   -0.143961
N        0.619832    1.438801    0.019806
C        0.337061    2.302344   -1.169804
H        0.510076    1.730054   -2.081993
H       -0.701733    2.635507   -1.133969
H        0.995968    3.180387   -1.160532
C        1.980584   -2.602405    0.135536
H        2.847952   -2.809934   -0.497362
H        2.243551   -2.691419    1.193282
H        1.170338   -3.286090   -0.113857
C        0.377218    2.220776    1.272589
H       -0.661428    2.555701    1.292255
H        0.577827    1.588907    2.138606
H        1.037562    3.097337    1.300963
Pd      -0.589280   -0.344146   -0.023352
H       -1.880340   -1.762337   -0.051419
C       -2.850216   -1.107953   -0.002485
C       -2.487480    0.336407    0.050041
H       -3.335144   -1.490355    0.898384
H       -3.374756   -1.414427   -0.910161
H       -2.676333    0.859213    0.988245
H       -2.718268    0.935613   -0.831446

30
Pd-O-c_047, G=-838.721304 a.u.
C       -1.208828    2.091300   -0.002653
H       -1.942544    2.901000   -0.004615
C        0.102050    2.344884   -0.002308
H        0.448799    3.377101   -0.003826
N       -1.778508    0.754471   -0.000174
P        1.299435    0.975496    0.000109
C       -2.622164    0.595445    1.220484
H       -3.423277    1.347242    1.249754
H       -3.073920   -0.399498    1.211130
H       -1.998192    0.700167    2.110064
C       -2.625511    0.592120   -1.217977
H       -3.077200   -0.402802   -1.204660
H       -3.426753    1.343798   -1.247074
H       -2.004029    0.694449   -2.109593
C        2.388320    1.250676    1.456249
H        3.165333    0.480407    1.478060
H        2.865840    2.235000    1.401139
H        1.803430    1.183113    2.377064
C        2.389962    1.247179   -1.455472
H        2.868028    2.231335   -1.402177
H        3.166533    0.476392   -1.474828
H        1.805870    1.177836   -2.376664
Pd      -0.103869   -0.803315   -0.000041
H       -0.963440   -2.700592   -0.002802
C        0.023769   -3.280333    0.000852
C        1.214624   -2.354005    0.000063
H       -0.048986   -3.899083   -0.897292
H       -0.051601   -3.893383    0.902638
H        1.824107   -2.368916   -0.903970
H        1.824673   -2.368433    0.903707

22
Pd-O-c_048, G=-815.976503 a.u.
C        2.357125   -0.958554   -0.000505
H        3.346871   -1.414067   -0.000851
C        2.294494    0.380467   -0.000650
H        3.177330    1.019818   -0.001068
N        1.022357    1.110103   -0.000012
C        0.955343    1.966728   -1.215466
H        0.025835    2.540809   -1.213463
H        1.808576    2.661343   -1.234912
H        0.992402    1.329017   -2.099560
C        0.955871    1.965329    1.216513
H        0.026366    2.539433    1.215642
H        0.993377    1.326564    2.099825
H        1.809128    2.659903    1.236334
S        0.996745   -2.055697    0.000073
Pd      -0.627965   -0.264926   -0.000005
H       -2.193692   -1.240516   -0.000195
C       -2.983751   -0.343526    0.000011
C       -2.300448    0.973106   -0.000262
H       -3.554157   -0.574856    0.902712
H       -3.554693   -0.574951   -0.902343
H       -2.383599    1.566868    0.910387
H       -2.383575    1.566382   -0.911222

26
Pd-O-c_049, G=-855.638907 a.u.
C        2.320547    0.758809   -0.147240
H        3.389687    0.953202   -0.155508
C        1.460340    1.754292    0.058079
H        1.822840    2.771236    0.213501
N        0.008612    1.623867    0.082344
C       -0.553374    2.401106   -1.070704
H       -1.642864    2.357174   -1.032148
H       -0.233783    3.449768   -1.012220
H       -0.200400    1.966425   -2.006792
C       -0.486487    2.214530    1.366115
H       -1.576267    2.171666    1.380957
H       -0.084682    1.645455    2.205642
H       -0.167789    3.261969    1.449549
S        1.811654   -0.898026   -0.549284
C        2.616523   -1.864634    0.792942
H        2.250657   -1.555593    1.772673
H        2.368287   -2.912386    0.608602
H        3.699012   -1.735315    0.723814
Pd      -0.584634   -0.461841   -0.078050
H       -1.388999   -2.143682   -0.172790
C       -2.521165   -1.827061    0.006292
C       -2.617940   -0.363229    0.200951
H       -2.770089   -2.428982    0.882889
H       -2.990998   -2.206527   -0.903518
H       -2.853343   -0.007865    1.203741
H       -3.085517    0.216633   -0.594545

18
Pd-O-c_050, G=-739.518786 a.u.
C        1.907051   -1.838815   -0.000079
H        2.600871   -2.690976   -0.000192
C        2.469288   -0.486322   -0.000038
H        3.547134   -0.347100   -0.000044
O        0.689553   -2.066441    0.000019
P        1.337700    0.751357    0.000131
C        2.090293    2.416359   -0.000090
H        3.181284    2.347480    0.001694
H        1.754473    2.963699   -0.887973
H        1.751598    2.965397    0.885619
Pd      -0.691817   -0.250483    0.000011
H       -2.629357   -0.913090    0.000389
C       -3.119850    0.126519   -0.000116
C       -2.093703    1.219550    0.000029
H       -3.733324    0.102075    0.903905
H       -3.732654    0.101691   -0.904573
H       -2.008398    1.815071    0.909224
H       -2.008461    1.815416   -0.908937

14
Pd-O-c_051, G=-756.454322 a.u.
C        2.438739   -1.018144    0.000096
H        3.372997   -1.595895    0.000329
C        2.534882    0.471635   -0.000023
H        3.521074    0.935723    0.000417
O        1.354600   -1.588710    0.000045
S        1.199557    1.418254    0.000111
Pd      -0.490938   -0.212039   -0.000141
H       -2.176096   -1.280601    0.000211
C       -2.915988   -0.389084    0.000421
C       -2.180694    0.908983   -0.000087
H       -3.498013   -0.570542    0.907207
H       -3.498780   -0.570820   -0.905821
H       -2.214473    1.506820    0.911413
H       -2.214895    1.506359   -0.911873

14
Pd-O-c_052, G=-818.678562 a.u.
C        2.628451    0.159026   -0.000099
H        3.620884    0.580321    0.000521
C        2.237482   -1.134969    0.000032
H        3.056660   -1.868302    0.000085
O        1.032415   -1.622159    0.000084
Cl       1.330621    1.415652   -0.000007
Pd      -0.496828   -0.172493   -0.000042
H       -2.041917   -1.235824   -0.000467
C       -2.862986   -0.383569    0.000025
C       -2.207813    0.949024    0.000122
H       -3.427158   -0.625688    0.903600
H       -3.427802   -0.625344   -0.903243
H       -2.288552    1.541700    0.911605
H       -2.288726    1.541932   -0.911196

14
Pd-O-c_053, G=-458.296559 a.u.
C        2.493857    0.681061   -0.000190
H        3.332037    1.357724    0.000170
C        2.408268   -0.660359   -0.000062
H        3.358278   -1.209683   -0.000456
O        1.310528   -1.377777    0.000190
F        1.250529    1.397141    0.000172
Pd      -0.355952   -0.104501   -0.000024
H       -1.751196   -1.246558   -0.000848
C       -2.668836   -0.456972    0.000061
C       -2.137368    0.917049   -0.000058
H       -3.194239   -0.766696    0.905710
H       -3.195610   -0.766479   -0.904874
H       -2.244924    1.501064    0.913970
H       -2.245055    1.500943   -0.914160

18
Pd-O-c_054, G=-473.556670 a.u.
C       -2.113257   -1.282957    0.011916
H       -2.947237   -1.995647    0.029668
C       -2.403464    0.011221   -0.237041
H       -3.364717    0.442707   -0.486100
O       -0.916585   -1.775206    0.227639
O       -1.297319    0.917992   -0.352208
C       -1.492720    2.142779    0.368801
H       -2.393914    2.638535   -0.011890
H       -1.606002    1.950949    1.441518
H       -0.622519    2.773670    0.179082
Pd       0.481754   -0.230780   -0.006445
H        2.071255   -1.116172    0.219950
C        2.828343   -0.202598    0.071507
C        2.075625    1.050052   -0.176212
H        3.430340   -0.564993   -0.764776
H        3.382438   -0.243011    1.012036
H        2.142383    1.477564   -1.176943
H        2.091343    1.798998    0.616655

22
Pd-O-c_055, G=-779.652007 a.u.
C       -1.575220    2.055553    0.000033
H       -2.152138    2.993513    0.000063
C       -2.275873    0.866331    0.000182
H       -3.362084    0.842262    0.000529
O       -0.294146    2.200557   -0.000132
C       -1.701291   -1.673124   -1.439208
H       -1.497377   -1.128908   -2.364721
H       -1.098917   -2.587299   -1.423305
H       -2.763278   -1.945233   -1.413213
C       -1.702577   -1.674070    1.438066
H       -1.499136   -1.130698    2.364179
H       -2.764661   -1.945703    1.411053
H       -1.100598   -2.588495    1.421857
P       -1.280249   -0.594197   -0.000007
Pd       0.771841    0.333975    0.000182
H        2.938776    0.716968    0.000664
C        3.226464   -0.375963   -0.000552
C        2.004353   -1.284055    0.000804
H        3.848642   -0.486462    0.893247
H        3.845759   -0.485472   -0.896443
H        1.901374   -1.897515    0.898940
H        1.900725   -1.899338   -0.895994

18
Pd-O-c_056, G=-796.576674 a.u.
C       -2.444839   -0.368346   -0.298339
H       -3.478910   -0.192949   -0.570674
C       -1.957556   -1.580888    0.111095
H       -2.687589   -2.395577    0.230672
O       -0.728861   -1.888836    0.366733
S       -1.296105    0.948503   -0.575047
C       -1.535251    2.067830    0.877170
H       -1.453569    1.503015    1.806480
H       -0.772320    2.850056    0.833025
H       -2.527680    2.519709    0.796720
Pd       0.610831   -0.277561    0.000467
H        2.423426   -1.027198    0.383535
C        3.036204   -0.079459    0.135256
C        2.131433    1.046474   -0.280679
H        3.711681   -0.428256   -0.650547
H        3.584025    0.101402    1.064119
H        2.211483    1.364870   -1.320778
H        2.079851    1.893699    0.405818

18
Pd-O-c_057, G=-858.321357 a.u.
C       -2.624353   -0.436422   -0.037212
H       -3.652249   -0.770739   -0.058479
C       -2.272566    0.844599   -0.084350
H       -3.025177    1.625199   -0.140049
O       -0.967652    1.282551   -0.098721
C       -0.791937    2.710218    0.127704
H       -1.038239    2.950137    1.164899
H        0.253380    2.928256   -0.079801
H       -1.430550    3.262916   -0.565720
Cl      -1.456102   -1.743850    0.052748
Pd       0.636726   -0.233970   -0.003251
H        2.105334   -1.348489    0.043107
C        2.980835   -0.537659    0.004940
C        2.386467    0.808871   -0.046008
H        3.512109   -0.848991   -0.896780
H        3.521405   -0.776084    0.923264
H        2.440812    1.358048   -0.986588
H        2.448064    1.429788    0.848301

18
Pd-O-c_058, G=-497.950476 a.u.
C       -2.412776   -1.152577   -0.025712
H       -3.257170   -1.826311   -0.044118
C       -2.440761    0.167228   -0.154532
H       -3.369116    0.711778   -0.287423
O       -1.279665    0.919404   -0.181989
C       -1.436619    2.312866    0.206493
H       -1.649249    2.378772    1.276425
H       -0.496480    2.805799   -0.034108
H       -2.246578    2.753609   -0.380485
F       -1.209661   -1.799538    0.132229
Pd       0.566028   -0.256919    0.006473
H        2.196671   -1.154768    0.121498
C        2.931658   -0.231010    0.019473
C        2.136952    1.007835   -0.114180
H        3.507097   -0.510795   -0.865381
H        3.506648   -0.315863    0.944047
H        2.114575    1.499728   -1.087463
H        2.109880    1.690860    0.735849

26
Pd-O-c_059, G=-819.308706 a.u.
C       -2.099206    1.426741   -0.023434
H       -2.870428    2.193943   -0.029794
C       -2.374185    0.115406   -0.009852
H       -3.415202   -0.197410   -0.010994
O       -0.818939    1.905244   -0.041288
C       -1.327089   -2.213266   -1.442788
H       -1.239407   -1.636337   -2.366876
H       -0.575180   -3.008351   -1.449962
H       -2.322817   -2.667145   -1.392693
C       -0.667901    3.344423    0.042239
H       -1.220043    3.822302   -0.771453
H       -1.020982    3.700053    1.013937
H        0.396991    3.544914   -0.065885
C       -1.331704   -2.183157    1.473908
H       -0.580268   -2.978322    1.499270
H       -1.246165   -1.587624    2.386308
H       -2.327565   -2.637411    1.430331
P       -1.049863   -1.114877    0.004807
Pd       0.804621    0.214415   -0.007486
H        2.791855    0.977189   -0.013388
C        3.291391   -0.044062    0.001146
C        2.276876   -1.164387    0.013309
H        3.909022   -0.014239    0.902493
H        3.913166   -0.037543   -0.897828
H        2.240516   -1.761576    0.925083
H        2.244302   -1.784530   -0.883171

18
Pd-O-c_060, G=-796.551748 a.u.
C       -2.492062   -0.587480   -0.081250
H       -3.516748   -0.951444   -0.122583
C       -2.308246    0.727469   -0.229113
H       -3.084087    1.467367   -0.398896
O       -1.002675    1.269401   -0.270905
C       -0.891880    2.554963    0.357915
H       -1.062833    2.475129    1.436858
H        0.114211    2.922690    0.157089
H       -1.627649    3.237121   -0.084435
S       -1.237012   -1.793140    0.152223
Pd       0.566970   -0.203395   -0.019228
H        1.963368   -1.287211    0.116558
C        2.878929   -0.473188    0.026155
C        2.352188    0.888943   -0.116124
H        3.400796   -0.879062   -0.842592
H        3.402885   -0.690202    0.959123
H        2.455117    1.372615   -1.086454
H        2.454329    1.559981    0.735983

22
Pd-O-c_061, G=-836.215966 a.u.
C       -2.391112    0.652366   -0.234189
H       -3.466687    0.750242   -0.337837
C       -1.652448    1.733573    0.020603
H       -2.084903    2.724344    0.128785
O       -0.286058    1.686589    0.194006
C        0.397078    2.969270    0.175068
H       -0.113472    3.657691    0.853339
H        1.408634    2.784164    0.530200
H        0.411591    3.364691   -0.843741
S       -1.691141   -0.955442   -0.537769
C       -2.347333   -1.925684    0.883289
H       -3.437345   -1.948719    0.819176
H       -1.958906   -2.940777    0.771572
H       -2.025188   -1.496115    1.832377
Pd       0.659091   -0.290270   -0.068379
H        1.620125   -1.810864   -0.219740
C        2.741775   -1.386321   -0.029541
C        2.676491    0.058264    0.209532
H        3.223328   -1.693385   -0.959856
H        3.036423   -1.997118    0.825968
H        3.031004    0.724836   -0.576376
H        2.837245    0.419002    1.225259

18
Pd-O-c_062, G=-1062.491911 a.u.
C        2.397989   -1.204485    0.000483
H        3.335022   -1.762741    0.000841
C        2.494580    0.228458    0.000542
H        3.479623    0.690487    0.000915
S        1.001051   -2.102230   -0.000139
P        1.070774    1.132535   -0.000056
C        1.406834    2.929519    0.000032
H        2.482681    3.123666    0.000522
H        0.950225    3.383511   -0.886698
H        0.949393    3.383578    0.886297
Pd      -0.725078   -0.231622   -0.000301
H       -2.511525   -1.141941   -0.000027
C       -3.166056   -0.184771    0.001126
C       -2.335023    1.056310   -0.000158
H       -3.762490   -0.316238    0.907201
H       -3.765281   -0.316327   -0.903115
H       -2.335781    1.654680    0.910300
H       -2.336654    1.653389   -0.911478

22
Pd-O-c_063, G=-1164.404748 a.u.
C       -2.377068    1.379769    0.000457
H       -3.237507    2.039629    0.000802
C       -2.435382    0.049878    0.000562
H       -3.427784   -0.401391    0.001031
P       -0.986928   -1.057496   -0.000052
C       -1.228225   -2.146660   -1.461355
H       -0.434352   -2.899476   -1.485866
H       -2.196922   -2.654879   -1.408030
H       -1.179033   -1.554585   -2.378875
C       -1.228115   -2.148191    1.460097
H       -0.434182   -2.900970    1.483832
H       -1.179010   -1.557103    2.378259
H       -2.196763   -2.656440    1.406192
Cl      -0.875580    2.304516   -0.000117
Pd       0.840689    0.317036    0.000127
H        2.783428    1.080825    0.000683
C        3.304435    0.064844   -0.000592
C        2.317753   -1.073213    0.000698
H        3.921651    0.101015    0.900639
H        3.918973    0.101367   -0.903597
H        2.279227   -1.676330    0.907972
H        2.278973   -1.678220   -0.905290

22
Pd-O-c_064, G=-1102.637407 a.u.
C       -2.143038    1.590989    0.000323
H       -2.962947    2.311069    0.000510
C       -2.450986    0.268352    0.000464
H       -3.484702   -0.074810    0.000805
P       -1.108413   -0.915927    0.000016
C       -1.359869   -2.038191   -1.444156
H       -0.600617   -2.826508   -1.445738
H       -2.354510   -2.497640   -1.407143
H       -1.268880   -1.459046   -2.366701
C       -1.360218   -2.039494    1.443084
H       -0.601164   -2.828002    1.443989
H       -1.269227   -1.461300    2.366226
H       -2.354963   -2.498671    1.405471
S       -0.558357    2.313866   -0.000098
Pd       0.799917    0.278266    0.000076
H        2.779618    0.895531    0.000144
C        3.247123   -0.150798   -0.000181
C        2.199794   -1.240162    0.000445
H        3.873315   -0.141023    0.896817
H        3.872221   -0.141097   -0.897933
H        2.169446   -1.852474    0.903075
H        2.169308   -1.853397   -0.901548

26
Pd-O-c_065, G=-1142.296328 a.u.
C        2.364563    0.985494   -0.166216
H        3.426008    1.226153   -0.177159
C        1.431407    1.930617   -0.001156
H        1.742170    2.969850    0.108699
P       -0.350985    1.548122    0.062770
C       -1.117366    2.518427   -1.299025
H       -2.204577    2.400172   -1.261601
H       -0.872272    3.581445   -1.201154
H       -0.757878    2.151716   -2.263940
C       -0.949041    2.348357    1.606637
H       -2.034206    2.227873    1.680083
H       -0.484541    1.875357    2.475718
H       -0.710303    3.417393    1.604722
S        1.993864   -0.726312   -0.521547
C        2.977548   -1.585532    0.771889
H        2.862087   -2.655694    0.585997
H        4.029850   -1.314554    0.658298
H        2.617708   -1.333812    1.770230
Pd      -0.473905   -0.727983   -0.080971
H       -1.137919   -2.665379   -0.121353
C       -2.251337   -2.425819    0.035634
C       -2.494545   -0.947726    0.165315
H       -2.495778   -2.989584    0.939413
H       -2.720191   -2.869838   -0.846023
H       -2.817216   -0.598469    1.145917
H       -3.047740   -0.479188   -0.648458

14
Pd-O-c_066, G=-1141.688636 a.u.
C        2.301891    1.076522   -0.000038
H        3.087300    1.832444   -0.000156
C        2.719643   -0.193210   -0.000045
H        3.747674   -0.527152   -0.000079
S        0.683841    1.744130   -0.000018
Cl       1.584458   -1.559738    0.000017
Pd      -0.599075   -0.189176    0.000030
H       -2.307380   -1.438233    0.000193
C       -3.065477   -0.590487   -0.000173
C       -2.377726    0.755226    0.000095
H       -3.661506   -0.774233    0.898440
H       -3.660768   -0.774244   -0.899262
H       -2.497569    1.352148    0.904449
H       -2.497544    1.352526   -0.904009

18
Pd-O-c_067, G=-1119.572945 a.u.
C       -2.505543    0.493871   -0.296501
C       -1.897257    1.659838   -0.004470
S       -1.593406   -1.013284   -0.544549
S       -0.199359    1.974848    0.273749
C       -2.076695   -1.990195    0.939059
H       -3.153190   -2.177549    0.914248
H       -1.543942   -2.943841    0.890404
H       -1.805896   -1.454006    1.849891
H       -3.574952    0.433599   -0.475862
H       -2.520770    2.551731    0.071053
Pd       0.686044   -0.143398   -0.085953
H        2.069609   -1.666622   -0.258567
C        2.998585   -1.028649   -0.048285
C        2.624286    0.409175    0.203349
H        3.611038   -1.175486   -0.942662
H        3.454294   -1.523837    0.814212
H        2.944226    1.126903   -0.551929
H        2.785554    0.776142    1.216939

18
Pd-O-c_068, G=-1181.324238 a.u.
C       -2.446594    0.454956   -0.251226
H       -3.345518    1.055993   -0.368226
C       -2.574033   -0.846925   -0.009170
H       -3.532917   -1.343856    0.084075
S       -0.921890    1.337992   -0.533977
C       -1.000912    2.592794    0.812679
H       -0.106593    3.211445    0.712643
H       -1.886834    3.211208    0.650234
H       -1.031922    2.114211    1.791393
Cl      -1.235950   -1.961449    0.200810
Pd       0.732829   -0.275005   -0.017922
H        2.395950   -1.288162    0.256359
C        3.142930   -0.410394    0.109547
C        2.413617    0.861611   -0.156857
H        3.751717   -0.760169   -0.727364
H        3.694652   -0.419962    1.052564
H        2.485548    1.280961   -1.160224
H        2.417102    1.613052    0.632994

20
Pd-O-c_069, G=-996.674455 a.u.
C        1.727469   -0.778191   -0.000233
C        1.751050    0.611033   -0.000073
C        2.963779    1.294168    0.000299
C        4.148460    0.554978    0.000487
C        4.115306   -0.841625    0.000309
C        2.895794   -1.521709   -0.000045
H        2.979799    2.378856    0.000440
H        5.098305    1.079159    0.000783
H        5.039983   -1.409031    0.000443
H        2.837910   -2.605025   -0.000169
F        0.523437   -1.443327   -0.000540
Cl       0.236648    1.547798   -0.000472
Pd      -1.501367   -0.212938    0.000011
H       -3.016653   -1.371612    0.000283
C       -3.867406   -0.561258    0.000396
C       -3.258983    0.788550    0.000353
H       -4.416047   -0.815762    0.909981
H       -4.416229   -0.815716   -0.909092
H       -3.315320    1.377958    0.916341
H       -3.315642    1.378028   -0.915571

22
Pd-O-c_070, G=-973.350543 a.u.
C        4.033098    0.961538    0.000095
C        4.541085   -0.361100    0.000121
C        3.818709   -1.533272    0.000070
C        2.730954    1.414554    0.000005
C        2.412652   -1.679118   -0.000060
C        1.478128    0.717383   -0.000102
C        1.439335   -0.713326   -0.000168
H        4.786587    1.745249    0.000152
H        5.623676   -0.454274    0.000190
H        4.380571   -2.462762    0.000116
H        2.613942    2.495076    0.000012
H        2.029672   -2.696560   -0.000090
F        0.174476   -1.260747   -0.000234
S        0.067255    1.684376   -0.000062
Pd      -1.750828    0.048374    0.000051
H       -3.279769    0.949239   -0.000181
C       -4.104431    0.036331   -0.000063
C       -3.391674   -1.233296    0.000158
H       -4.649462    0.283893   -0.912799
H       -4.649577    0.284146    0.912534
H       -3.355446   -1.815443   -0.920321
H       -3.355621   -1.815215    0.920785

20
Pd-O-c_071, G=-934.931712 a.u.
C        1.719135   -0.757437   -0.000144
C        1.615006    0.633723   -0.000013
C        2.837739    1.334313    0.000284
C        4.059377    0.664904    0.000348
C        4.107808   -0.732415    0.000180
C        2.914793   -1.456150   -0.000084
H        2.810477    2.420197    0.000449
H        4.980933    1.240342    0.000585
H        5.058944   -1.255631    0.000230
H        2.897719   -2.541373   -0.000201
F        0.554975   -1.515827   -0.000301
S        0.080642    1.529137   -0.000484
Pd      -1.406570   -0.239545    0.000031
H       -3.243155   -1.384458    0.001221
C       -3.918588   -0.476975    0.000134
C       -3.110655    0.805371    0.000369
H       -4.531985   -0.600206    0.897568
H       -4.530340   -0.600872   -0.898304
H       -3.186462    1.412435    0.903328
H       -3.186640    1.412864   -0.902285

24
Pd-O-c_072, G=-974.577289 a.u.
C        1.702999   -0.836190    0.311110
C        1.648005    0.455206   -0.213313
C        2.819880    1.004722   -0.750214
C        4.005297    0.269073   -0.732084
C        4.026651   -1.018419   -0.189723
C        2.864108   -1.587520    0.337737
H        2.795603    2.000697   -1.182069
H        4.909640    0.700180   -1.148552
H        4.948586   -1.590914   -0.181175
H        2.850745   -2.587893    0.756921
F        0.553118   -1.400991    0.816730
S        0.126223    1.412816   -0.234769
C        0.179823    2.244642    1.411318
H        1.040380    2.917066    1.419410
H       -0.741786    2.823896    1.503042
H        0.253053    1.514153    2.217416
Pd      -1.452013   -0.331074    0.029154
H       -3.025176   -1.565775    0.053771
C       -3.787257   -0.834466   -0.411837
C       -3.144869    0.485690   -0.696520
H       -4.570187   -0.791361    0.349136
H       -4.117549   -1.368495   -1.305901
H       -3.443480    1.330110   -0.074368
H       -2.992691    0.755184   -1.741833

26
Pd-O-c_073, G=-1030.146962 a.u.
C        4.426854    0.304336    0.385169
C        3.971279   -0.971969    0.558177
C        2.678802   -1.483155    0.237429
C        3.689974    1.395171   -0.163229
C        1.527544   -0.824781   -0.090022
C        2.350648    1.517278   -0.402643
C        1.240370    0.607458   -0.144434
H        5.468135    0.500998    0.624885
H        4.676288   -1.711797    0.926796
H        2.595859   -2.565661    0.284121
H        4.283453    2.270372   -0.418061
H        2.050769    2.460191   -0.846129
N        0.006528    1.060919   -0.052914
C       -0.219140    2.512301   -0.061933
H       -0.151222    2.917035   -1.080503
H       -1.217022    2.720381    0.316242
H        0.501863    3.034307    0.576789
Cl       0.161142   -1.906484   -0.444512
Pd      -1.662303   -0.198304    0.002274
H       -3.316100   -1.140322    0.103675
C       -4.022906   -0.226103    0.302032
C       -3.231188    1.032335    0.344752
H       -4.487425   -0.505656    1.250048
H       -4.720351   -0.298506   -0.535256
H       -3.121425    1.519715    1.313760
H       -3.355434    1.727476   -0.485659

26
Pd-O-c_074, G=-669.790133 a.u.
C        4.456505    0.011765   -0.000959
C        3.950547   -1.258678   -0.001637
C        2.579791   -1.640684   -0.000488
C        3.715459    1.229311    0.001247
C        1.460062   -0.869433    0.000510
C        2.365749    1.465640    0.001867
C        1.229438    0.565059    0.000383
H        5.537749    0.115824   -0.001815
H        4.658780   -2.082034   -0.002981
H        2.375481   -2.708387   -0.000570
H        4.326925    2.128715    0.002631
H        2.099950    2.514894    0.003810
N       -0.016420    1.011069   -0.000581
C       -0.267612    2.456340   -0.001282
H        0.156047    2.935419   -0.893019
H       -1.340090    2.633784   -0.004033
H        0.151456    2.935555    0.892576
F        0.300653   -1.609423    0.001429
Pd      -1.621976   -0.310088    0.000012
H       -3.218285   -1.394612    0.000322
C       -3.999070   -0.530299    0.000383
C       -3.300729    0.788292   -0.000872
H       -4.572732   -0.738305    0.906135
H       -4.573819   -0.739479   -0.904426
H       -3.361137    1.383946    0.910673
H       -3.361215    1.382198   -0.913560

34
Pd-O-c_075, G=-704.461341 a.u.
C       -3.657023    0.880830   -0.972620
C       -2.388695    1.362109   -0.515812
C       -1.328832    0.699600    0.038748
C       -4.246482   -0.322768   -0.712438
C       -1.223432   -0.758277    0.217530
C       -3.691663   -1.384800    0.064413
C       -2.404424   -1.566098    0.479482
H       -4.244537    1.606779   -1.528732
H       -2.261522    2.429336   -0.659307
H       -5.258295   -0.473588   -1.078493
H       -4.386955   -2.175867    0.336765
C        0.154989   -2.733887    0.387440
H       -0.530680   -3.296753   -0.256880
H        1.176552   -2.999656    0.123342
H       -0.014929   -3.034972    1.429906
H       -2.214389   -2.473037    1.044747
C        0.043431    2.769988   -0.134569
H        0.001953    2.705491   -1.223703
H       -0.709076    3.485376    0.223190
H        1.026082    3.140911    0.163904
C       -0.096976    1.527280    1.949296
H       -0.175352    0.534783    2.394533
H        0.852824    1.974683    2.249847
H       -0.923690    2.154599    2.306954
N       -0.020865   -1.290175    0.219317
N       -0.132214    1.422734    0.455828
Pd       1.552313    0.010106   -0.092950
H        3.115023    1.032837   -0.460782
C        3.854111    0.147477   -0.692960
C        3.148213   -1.156758   -0.553431
H        4.646635    0.323003    0.037860
H        4.179341    0.389627   -1.707068
H        3.436577   -1.782577    0.291661
H        2.970314   -1.721926   -1.468522

24
Pd-O-c_076, G=-606.496944 a.u.
C        3.949282   -0.814664    0.000464
C        2.830171   -1.579828    0.000161
C        1.529953   -0.943308   -0.000247
C        1.463004    0.579585   -0.000140
C        2.714318    1.318316    0.000140
C        3.888069    0.640825    0.000442
H        4.928532   -1.284320    0.000738
H        2.855459   -2.664099    0.000161
H        2.713565    2.400735    0.000213
H        4.824232    1.190622    0.000712
O        0.473517   -1.596869   -0.000689
N        0.257966    1.073386   -0.000277
C       -0.019595    2.505922   -0.000382
H       -0.623103    2.735918   -0.884008
H       -0.621715    2.736350    0.884089
H        0.873778    3.131053   -0.001258
Pd      -1.320284   -0.301794   -0.000149
H       -2.854846   -1.423529   -0.000001
C       -3.679837   -0.585732    0.000668
C       -3.044546    0.758881    0.000624
H       -4.237985   -0.830157    0.906943
H       -4.238956   -0.829780   -0.905114
H       -3.132025    1.350366    0.912439
H       -3.132684    1.350609   -0.910972

26
Pd-O-c_077, G=-645.408207 a.u.
C        3.811836   -1.330277   -0.001712
C        2.467400   -1.684048   -0.001670
C        1.280523   -0.910325   -0.000100
C        4.398238   -0.066167    0.000299
C        1.216212    0.576329   -0.000050
C        3.717399    1.152534    0.002532
C        2.354582    1.428909    0.002432
H        4.502774   -2.172158   -0.003285
H        2.246993   -2.748773   -0.002911
H        5.484241   -0.023017    0.000358
H        4.350450    2.039037    0.004592
O        0.168698   -1.547141    0.000832
N       -0.029136    1.070989   -0.001873
H        2.126074    2.488554    0.004618
C       -0.250813    2.507776   -0.002829
H        0.180867    2.987916    0.888742
H        0.188324    2.987640   -0.890848
H       -1.321565    2.705000   -0.007298
Pd      -1.539380   -0.291797    0.000211
H       -3.081136   -1.457359    0.001507
C       -3.907102   -0.635451    0.001211
C       -3.287277    0.730158   -0.000206
H       -4.476574   -0.879805    0.901643
H       -4.477298   -0.881327   -0.898358
H       -3.431390    1.321118    0.905929
H       -3.431909    1.319419   -0.907376

30
Pd-O-c_078, G=-685.050609 a.u.
C       -3.905001    0.978399   -0.398399
C       -2.569885    1.429568   -0.207554
C       -1.410821    0.738352    0.041232
C       -4.410628   -0.282927   -0.237025
C       -1.207531   -0.716638    0.094633
C       -3.677141   -1.432990    0.156256
C       -2.326411   -1.610454    0.303247
H       -4.609263    1.760110   -0.670226
H       -2.462865    2.504273   -0.297356
H       -5.478364   -0.416693   -0.384365
H       -4.277019   -2.317317    0.359427
O       -0.233068    1.421934    0.227465
N        0.026908   -1.184042    0.019428
H       -2.038387   -2.605558    0.620117
C        0.264954   -2.629803    0.027659
H        1.297597   -2.822550   -0.254536
H        0.100978   -3.056524    1.026302
H       -0.385822   -3.145462   -0.688325
C       -0.221324    2.860186    0.353508
H       -0.917116    3.173607    1.136179
H        0.797511    3.115249    0.640558
H       -0.469737    3.331254   -0.601763
Pd       1.614627    0.134029   -0.010576
H        3.217919    1.200184   -0.062647
C        3.989529    0.330675   -0.170790
C        3.277118   -0.980543   -0.198242
H        4.630944    0.482850    0.699972
H        4.499388    0.591480   -1.100763
H        3.407144   -1.630804    0.667379
H        3.273296   -1.519539   -1.146315

34
Pd-O-c_079, G=-991.099057 a.u.
C       -3.830598    0.494910   -1.017873
C       -2.592213    1.095982   -0.619888
C       -1.469328    0.545870   -0.062871
C       -4.314469   -0.726176   -0.646659
C       -1.241975   -0.880473    0.205651
C       -3.669673   -1.666563    0.217798
C       -2.364612   -1.726385    0.606226
H       -4.482124    1.127556   -1.615416
H       -2.549452    2.162648   -0.825813
H       -5.318070   -0.987045   -0.972208
H       -4.310305   -2.457723    0.601815
C        0.206106   -2.782275    0.458825
H       -0.544613   -3.401927   -0.044249
H        1.188376   -3.065196    0.088194
H        0.174862   -2.995399    1.535987
H       -2.108310   -2.537219    1.281024
C       -0.175024    3.162675   -0.637686
H       -0.203028    2.958849   -1.711829
H       -1.065995    3.728150   -0.345773
H        0.703556    3.782717   -0.431675
C       -0.230668    2.103793    2.064589
H       -0.224536    1.220964    2.709864
H        0.597623    2.753208    2.365426
H       -1.175221    2.641465    2.195273
N       -0.012940   -1.354654    0.197771
P        0.014222    1.592796    0.304765
Pd       1.647257   -0.090661   -0.102635
H        3.238716    0.772004   -0.419172
C        3.953006   -0.177747   -0.615908
C        3.191870   -1.432995   -0.481720
H        4.717702   -0.008737    0.145062
H        4.313840    0.048264   -1.621308
H        3.388745   -2.046239    0.396550
H        2.987107   -1.998986   -1.389307

24
Pd-O-c_080, G=-929.467097 a.u.
C        1.667612   -0.827097   -0.013864
C        1.457105    0.660316   -0.025107
C        2.639287    1.508097    0.050058
C        3.876806    0.959041    0.128432
C        4.069328   -0.472619    0.128599
C        3.008236   -1.326143    0.066301
H        2.529560    2.583632    0.078330
H        4.747895    1.602771    0.201609
H        5.079731   -0.865866    0.185172
H        3.151035   -2.401447    0.072466
N        0.229279    1.109455   -0.097737
C       -0.071211    2.537187   -0.190454
H        0.769353    3.141654   -0.533151
H       -0.901225    2.666116   -0.887062
H       -0.399958    2.893129    0.793685
S        0.388601   -1.896874   -0.129947
Pd      -1.392793   -0.218617   -0.026659
H       -2.965053   -1.212917    0.087128
C       -3.749034   -0.323295    0.202682
C       -3.056645    0.982664    0.170801
H       -4.214734   -0.580240    1.156285
H       -4.404946   -0.522257   -0.647595
H       -3.007959    1.551117    1.098741
H       -3.186702    1.595559   -0.720688

26
Pd-O-c_081, G=-968.380976 a.u.
C       -4.483585    0.253381    0.043189
C       -4.006381   -1.035151    0.201270
C       -2.684822   -1.502990    0.143715
C       -3.696705    1.389811   -0.202156
C       -1.450787   -0.858396   -0.003412
C       -2.323113    1.531736   -0.238240
C       -1.245199    0.604246   -0.024454
H       -5.560106    0.398953    0.081845
H       -4.754002   -1.809886    0.361844
H       -2.591041   -2.582712    0.233293
H       -4.249404    2.309779   -0.387160
H       -2.000635    2.539926   -0.469722
N        0.001798    1.059330    0.108665
C        0.238480    2.497985    0.191802
H       -0.450726    2.979896    0.898607
H        1.254946    2.670009    0.538787
H        0.127423    2.991376   -0.786066
S       -0.066390   -1.896149   -0.119706
Pd       1.620243   -0.203849   -0.001647
H        3.213867   -1.179992   -0.079722
C        3.985857   -0.281806   -0.037708
C        3.280254    1.024725    0.054668
H        4.549574   -0.441706   -0.960071
H        4.577921   -0.553335    0.839814
H        3.347619    1.678515   -0.814810
H        3.369022    1.558050    1.001693

30
Pd-O-c_082, G=-1008.036527 a.u.
C       -4.331673    0.507924   -0.625117
C       -3.830015   -0.679812   -1.072786
C       -2.568565   -1.268800   -0.740515
C       -3.687711    1.419363    0.270103
C       -1.457341   -0.721836   -0.157033
C       -2.379027    1.486313    0.647013
C       -1.239018    0.679798    0.218308
H       -5.346942    0.763714   -0.916460
H       -4.476610   -1.294113   -1.693670
H       -2.475073   -2.315304   -1.021425
H       -4.334606    2.184288    0.694262
H       -2.133804    2.277350    1.348531
N       -0.016747    1.163237    0.264334
C        0.189065    2.571235    0.623816
H        0.100513    2.718316    1.708657
H        1.190444    2.872295    0.325641
H       -0.531985    3.224072    0.119240
S       -0.059212   -1.853918    0.048269
C       -0.144923   -2.198459    1.856220
H        0.704672   -2.846195    2.085310
H       -0.072678   -1.276112    2.434539
H       -1.075920   -2.724921    2.074961
Pd       1.627760   -0.063530   -0.146737
H        3.240851   -0.932568   -0.563127
C        3.943740    0.016261   -0.657989
C        3.173796    1.255117   -0.390664
H        4.308452   -0.090273   -1.681766
H        4.715755   -0.216307    0.078669
H        2.980305    1.915822   -1.235376
H        3.384335    1.779705    0.541136

24
Pd-O-c_083, G=-991.687849 a.u.
C        1.761650   -0.744962   -0.056033
C        1.410573    0.630869   -0.091333
C        2.515568    1.507700    0.119964
C        3.812793    1.039583    0.298395
C        4.101801   -0.326480    0.298664
C        3.048332   -1.226068    0.123907
H        2.338676    2.575896    0.143524
H        4.611681    1.761718    0.449195
H        5.114257   -0.689996    0.441305
H        3.221745   -2.297795    0.131526
N        0.139426    1.064119   -0.353735
C       -0.082234    2.498362   -0.389076
H        0.602758    2.982460   -1.101826
H       -1.098126    2.702445   -0.728784
H        0.054949    2.990142    0.589975
Cl       0.459552   -1.958455   -0.248119
Pd      -1.403937   -0.221140   -0.032035
H       -3.141362   -1.185709    0.241439
C       -3.791106   -0.253835    0.425633
C       -2.965718    0.999177    0.310503
H       -4.201530   -0.429248    1.423497
H       -4.569418   -0.347577   -0.337065
H       -2.836027    1.578052    1.225337
H       -3.174851    1.630865   -0.554070

32
Pd-O-c_084, G=-665.981265 a.u.
C        2.670541   -1.359967    0.000657
C        1.497405   -0.613249    0.000330
C        1.505819    0.812803    0.000166
C        2.795116    1.423529   -0.000100
C        3.959093    0.664840    0.000209
C        3.919373   -0.733184    0.000643
H        2.622298   -2.446626    0.000773
H        2.866431    2.505430   -0.000458
H        4.919533    1.176322    0.000065
H        4.830978   -1.322370    0.000933
C        0.352859    2.925723   -0.000540
H       -0.672451    3.308018   -0.000355
H        0.860280    3.345905    0.886277
H        0.859597    3.344898   -0.888238
C        0.009201   -2.127071   -1.220227
H       -0.987460   -2.574124   -1.221824
H        0.128973   -1.495423   -2.101435
H        0.762584   -2.925271   -1.246248
N        0.326625    1.480420    0.000364
N        0.174584   -1.288695   -0.000291
C        0.008784   -2.129447    1.217874
H       -0.987952   -2.576305    1.218278
H        0.761941   -2.927892    1.242566
H        0.128388   -1.499577    2.100382
Pd      -1.331786    0.225921    0.000199
H       -2.798156    1.388436    0.000595
C       -3.674120    0.591193    0.000428
C       -3.127067   -0.794915    0.000244
H       -4.222993    0.877478   -0.900442
H       -4.223133    0.877222    0.901293
H       -3.298374   -1.375792   -0.907628
H       -3.298792   -1.376317    0.907686

26
Pd-O-c_085, G=-645.408207 a.u.
C        3.811836   -1.330276   -0.001723
C        2.467401   -1.684048   -0.001683
C        1.280523   -0.910325   -0.000102
C        4.398238   -0.066166    0.000305
C        1.216212    0.576329   -0.000051
C        3.717399    1.152534    0.002552
C        2.354582    1.428908    0.002449
H        4.502774   -2.172158   -0.003306
H        2.246994   -2.748773   -0.002934
H        5.484241   -0.023017    0.000366
H        4.350449    2.039038    0.004628
O        0.168698   -1.547142    0.000836
N       -0.029136    1.070989   -0.001888
C       -0.250813    2.507776   -0.002851
H        0.188353    2.987638   -0.890857
H       -1.321565    2.705000   -0.007355
H        0.180839    2.987917    0.888734
H        2.126074    2.488554    0.004651
Pd      -1.539380   -0.291797    0.000211
H       -3.081139   -1.457359    0.001521
C       -3.907103   -0.635450    0.001226
C       -3.287278    0.730158   -0.000204
H       -4.476570   -0.879797    0.901663
H       -4.477305   -0.881330   -0.898338
H       -3.431384    1.321124    0.905928
H       -3.431913    1.319413   -0.907378

28
Pd-O-c_086, G=-646.576434 a.u.
C       -2.908529    1.175815    0.099244
C       -1.633215    0.651725   -0.030471
C       -1.374202   -0.749243   -0.075134
C       -2.507037   -1.585204    0.076462
C       -3.793996   -1.059154    0.207272
C       -4.010742    0.314746    0.214506
H       -3.062985    2.249147    0.124844
H       -2.374492   -2.660608    0.078354
H       -4.633286   -1.742939    0.309389
H       -5.009774    0.726200    0.319546
C        0.130938   -2.632953   -0.252945
H        1.171304   -2.845355   -0.503644
H       -0.081324   -3.079882    0.734706
H       -0.497381   -3.155397   -0.992145
C       -0.635794    2.859153   -0.226580
H        0.368960    3.264595   -0.354490
H       -1.249706    3.110869   -1.099266
H       -1.090347    3.282047    0.677281
N       -0.098506   -1.204120   -0.299343
O       -0.485188    1.450229   -0.107599
Pd       1.358372    0.163195   -0.013100
H        3.046350    1.279970    0.193416
C        3.775499    0.400165    0.289826
C        3.037068   -0.912832    0.188557
H        4.251020    0.571665    1.259532
H        4.486574    0.576312   -0.522638
H        3.031589   -1.523975    1.092403
H        3.249497   -1.505909   -0.702914

32
Pd-O-c_087, G=-952.640490 a.u.
C        2.872334    1.196069    0.001009
C        1.650244    0.512646    0.000304
C        1.585007   -0.924637   -0.000062
C        2.847116   -1.598943    0.000184
C        4.042069   -0.896186    0.000879
C        4.081509    0.507583    0.001323
H        2.878257    2.285621    0.001290
H        2.872490   -2.682799   -0.000074
H        4.975851   -1.455407    0.001109
H        5.026949    1.040866    0.001902
C        0.363157   -2.995554   -0.001346
H       -0.674253   -3.345334   -0.002239
H        0.854935   -3.430726   -0.889010
H        0.853754   -3.431724    0.886488
C       -0.007912    2.494543    1.444758
H       -0.954388    3.044285    1.445665
H        0.062032    1.909519    2.365336
H        0.823135    3.208167    1.412150
N        0.382397   -1.546606   -0.000541
C       -0.007981    2.491559   -1.448147
H       -0.954593    3.041067   -1.450361
H        0.822925    3.205415   -1.416942
H        0.062219    1.904574   -2.367454
P        0.056667    1.349780   -0.000494
Pd      -1.380772   -0.366669    0.000167
H       -3.094636   -1.630728    0.000849
C       -3.863530   -0.791221    0.001340
C       -3.204968    0.576296    0.001234
H       -4.459185   -0.992066    0.897326
H       -4.460006   -0.991769   -0.894167
H       -3.394081    1.167093    0.900107
H       -3.394940    1.167331   -0.897309

26
Pd-O-c_088, G=-968.380977 a.u.
C        3.696634    1.389949   -0.202010
C        4.483604    0.253448    0.042648
C        4.006483   -1.035151    0.200515
C        2.323019    1.531840   -0.237753
C        2.684930   -1.503001    0.143384
C        1.245178    0.604242   -0.024195
C        1.450819   -0.858422   -0.003227
H        4.249254    2.310022   -0.386722
H        5.560138    0.399007    0.080986
H        4.754197   -1.809898    0.360597
H        2.000473    2.540124   -0.468727
H        2.591182   -2.582742    0.232846
S        0.066400   -1.896120   -0.119038
N       -0.001868    1.059281    0.108863
C       -0.238675    2.497921    0.191919
H       -0.127375    2.991294   -0.785925
H       -1.255242    2.669843    0.538641
H        0.450309    2.979867    0.898914
Pd      -1.620124   -0.203905   -0.001650
H       -3.215076   -1.180051   -0.079656
C       -3.986322   -0.281717   -0.038264
C       -3.280019    1.024600    0.054227
H       -4.579235   -0.552512    0.838930
H       -4.549845   -0.441178   -0.960833
H       -3.369047    1.558078    1.001164
H       -3.347258    1.678471   -0.815221

28
Pd-O-c_089, G=-969.571876 a.u.
C       -1.707034   -0.571322   -0.210981
C       -1.382738    0.783705    0.108959
C       -2.479409    1.694823    0.078499
C       -3.770255    1.274326   -0.218155
C       -4.058337   -0.061165   -0.518565
C       -3.006020   -0.975185   -0.520781
H       -2.306569    2.744274    0.283884
H       -4.569061    2.012912   -0.227764
H       -5.067862   -0.377163   -0.761714
H       -3.184842   -2.017656   -0.773493
N       -0.110702    1.147876    0.450951
C        0.132343    2.545928    0.754982
H       -0.541051    2.899717    1.551451
H        1.153540    2.669785    1.116311
H       -0.004424    3.213701   -0.113930
S       -0.394262   -1.787907   -0.246356
C       -0.475301   -2.473189    1.461423
H       -1.427819   -2.991512    1.594211
H        0.348491   -3.184033    1.571358
H       -0.375183   -1.667801    2.190649
Pd       1.406113   -0.094924   -0.114186
H        3.082586   -1.008236   -0.588481
C        3.786726   -0.086476   -0.533584
C        3.022342    1.141734   -0.137682
H        4.211385   -0.052155   -1.540442
H        4.537665   -0.407467    0.193973
H        2.930188    1.920160   -0.895295
H        3.240952    1.544306    0.852178

28
Pd-O-c_090, G=-1031.356086 a.u.
C        1.747928   -0.854673    0.000008
C        1.534088    0.527214    0.000002
C        2.671590    1.349332   -0.000072
C        3.956213    0.812679   -0.000160
C        4.136727   -0.570694   -0.000173
C        3.026532   -1.410561   -0.000084
H        2.556901    2.427967   -0.000053
H        4.813070    1.478476   -0.000216
H        5.133693   -0.999082   -0.000250
H        3.143311   -2.488916   -0.000086
N        0.189533    1.147578    0.000111
C        0.027607    1.994416   -1.228350
H       -0.963837    2.448476   -1.217426
H        0.779438    2.790213   -1.257134
H        0.134562    1.366685   -2.114228
C        0.027686    1.994032    1.228846
H       -0.963723    2.448174    1.218096
H        0.134621    1.366016    2.114525
H        0.779589    2.789759    1.257862
Cl       0.396864   -2.004872    0.000145
Pd      -1.448010   -0.292259   -0.000040
H       -3.033738   -1.321041   -0.000328
C       -3.818325   -0.443328   -0.000075
C       -3.119473    0.866337   -0.000220
H       -4.386347   -0.660347    0.907162
H       -4.386786   -0.660366   -0.907039
H       -3.174603    1.459703    0.912537
H       -3.174529    1.459467   -0.913136

28
Pd-O-c_091, G=-670.994920 a.u.
C        1.630388   -0.970839    0.000158
C        1.523711    0.417684   -0.000178
C        2.721083    1.147298   -0.000661
C        3.953129    0.495298   -0.000878
C        4.014603   -0.900403   -0.000511
C        2.838208   -1.648481    0.000037
H        2.696021    2.232057   -0.000806
H        4.866228    1.081369   -0.001282
H        4.973319   -1.408430   -0.000602
H        2.841643   -2.733156    0.000349
N        0.210353    1.092465    0.000364
C        0.069044    1.943315   -1.225894
H       -0.914213    2.416191   -1.217379
H        0.837482    2.723950   -1.246228
H        0.168367    1.316955   -2.113481
C        0.069739    1.942041    1.227634
H       -0.913363    2.415265    1.219949
H        0.169147    1.314659    2.114488
H        0.838565    2.722285    1.248477
F        0.478952   -1.732831    0.000698
Pd      -1.376020   -0.380847    0.000045
H       -2.915867   -1.525808   -0.000361
C       -3.738447   -0.696224   -0.000806
C       -3.104895    0.652593   -0.000641
H       -4.300058   -0.935227    0.904980
H       -4.299178   -0.935278   -0.907125
H       -3.197097    1.244413    0.910777
H       -3.196475    1.244270   -0.912212

30
Pd-O-c_092, G=-685.058471 a.u.
C       -3.799747   -1.401142   -0.056249
C       -2.521693   -1.705300    0.326149
C       -1.306485   -0.923466    0.284920
C       -4.312025   -0.189022   -0.596416
C       -1.273689    0.525255    0.049900
C       -3.638138    0.991751   -0.768526
C       -2.291627    1.310273   -0.429269
H       -4.521493   -2.208618    0.041670
H       -2.331625   -2.717596    0.673815
H       -5.358322   -0.203423   -0.889491
H       -4.206286    1.820058   -1.183253
O       -0.224698   -1.541719    0.494754
N        0.027670    1.131225    0.386901
C        0.087190    1.339811    1.876428
H       -0.072674    0.390282    2.388071
H        1.072489    1.728172    2.139307
H       -0.684032    2.058685    2.180216
H       -2.054002    2.356615   -0.586735
C        0.323582    2.417961   -0.298241
H        1.350775    2.695743   -0.062180
H        0.224034    2.292143   -1.377629
H       -0.333658    3.224906    0.048408
Pd       1.534972   -0.381188   -0.028435
H        2.907878   -1.617007   -0.366913
C        3.761404   -0.861012   -0.673663
C        3.251915    0.532732   -0.609932
H        4.013345   -1.216881   -1.674908
H        4.537035   -1.105104    0.055329
H        3.118417    1.056110   -1.557181
H        3.649168    1.168698    0.182545

28
Pd-O-c_093, G=-646.594550 a.u.
C        3.907786   -0.998859   -0.000487
C        2.706805   -1.693440    0.000031
C        1.459239   -1.014210    0.000307
C        1.512292    0.403948   -0.000058
C        2.724929    1.097367   -0.000551
C        3.933195    0.403484   -0.000752
H        4.843484   -1.553713   -0.000678
H        2.682705   -2.779390    0.000236
H        2.734317    2.185199   -0.000778
H        4.874793    0.944065   -0.001172
O        0.325902   -1.674341    0.000675
N        0.215178    1.129541    0.000297
C        0.076481    1.973666    1.219257
H        0.855306    2.747165    1.243938
H       -0.905231    2.453150    1.219417
H        0.175568    1.340368    2.101785
C        0.076211    1.974886   -1.217734
H        0.854840    2.748602   -1.241745
H        0.175296    1.342528   -2.100939
H       -0.905590    2.454173   -1.217259
Pd      -1.298806   -0.368224    0.000050
H       -2.772019   -1.568904   -0.000616
C       -3.642672   -0.781633   -0.000673
C       -3.095854    0.610262   -0.000798
H       -4.194891   -1.061900    0.899958
H       -4.194880   -1.062159   -0.901237
H       -3.271570    1.192311    0.905847
H       -3.270981    1.191937   -0.907796

32
Pd-O-c_094, G=-686.257299 a.u.
C        2.875061    1.359890   -0.000691
C        1.609469    0.769343    0.000337
C        1.479026   -0.629589    0.000017
C        2.635781   -1.414624   -0.001049
C        3.901038   -0.830361   -0.002033
C        4.016149    0.557906   -0.001899
H        2.981692    2.437379   -0.000574
H        2.554904   -2.496704   -0.001116
H        4.785556   -1.458438   -0.002917
H        4.994309    1.028140   -0.002708
C       -0.021604   -2.115225    1.228280
H       -1.018362   -2.558954    1.222030
H        0.723868   -2.917818    1.251262
H        0.096984   -1.489732    2.114096
C        0.527220    2.953270    0.001295
H       -0.501491    3.310672    0.002790
H        1.043564    3.302129    0.899941
H        1.040929    3.301676   -0.899044
N        0.145512   -1.271995    0.001188
C       -0.022540   -2.118598   -1.223414
H        0.722513   -2.921608   -1.244647
H       -1.019436   -2.561960   -1.215311
H        0.095739   -1.495628   -2.111046
O        0.441878    1.514370    0.001820
Pd      -1.386846    0.240183   -0.000146
H       -2.909136    1.394847   -0.001364
C       -3.747035    0.575147   -0.002091
C       -3.129757   -0.780734   -0.001835
H       -4.304070    0.824932   -0.907752
H       -4.305451    0.824654    0.902795
H       -3.238039   -1.370562   -0.912729
H       -3.239621   -1.370982    0.908600

36
Pd-O-c_095, G=-992.329846 a.u.
C        1.673263   -0.775344    0.000230
C        1.618287    0.630125    0.000129
C        2.813386    1.368911    0.000738
C        4.048535    0.727132    0.001454
C        4.097953   -0.668305    0.001511
C        2.919610   -1.412866    0.000866
H        2.780126    2.455122    0.000673
H        4.964545    1.309440    0.001937
H        5.055156   -1.180642    0.002034
H        2.980173   -2.496481    0.000812
N        0.436193   -1.578167   -0.000762
P       -0.006972    1.468473   -0.000652
C        0.363334   -2.428421   -1.223885
H        1.183006   -3.156620   -1.264606
H       -0.584185   -2.973849   -1.220387
H        0.408506   -1.792411   -2.110102
C        0.362682   -2.431191    1.220371
H       -0.584986   -2.976341    1.215217
H        1.182044   -3.159796    1.259806
H        0.407667   -1.797218    2.108057
C       -0.027712    2.591156   -1.457428
H       -0.973085    3.141994   -1.474327
H        0.799239    3.307695   -1.413157
H        0.052787    2.005984   -2.377083
C       -0.028303    2.592651    1.454957
H        0.798379    3.309465    1.410140
H       -0.973875    3.143169    1.471115
H        0.052223    2.008415    2.375205
Pd      -1.433488   -0.273622    0.000301
H       -3.126164   -1.522910    0.002708
C       -3.893848   -0.677514    0.000964
C       -3.231300    0.680620    0.001572
H       -4.485037   -0.873941    0.899309
H       -4.482142   -0.874387   -0.899143
H       -3.378462    1.273479    0.905043
H       -3.379555    1.274785   -0.900846

30
Pd-O-c_096, G=-1008.024459 a.u.
C        4.022791   -1.212078   -0.000363
C        2.713206   -1.626660    0.000114
C        1.459526   -0.915976    0.000189
C        4.545860    0.104772   -0.000851
C        1.362950    0.526867    0.000056
C        3.820107    1.269238   -0.000773
C        2.410134    1.426806   -0.000262
H        4.760101   -2.010976   -0.000375
H        2.577527   -2.705019    0.000419
H        5.628872    0.195163   -0.001265
H        4.382613    2.198896   -0.001098
N        0.002207    1.141286    0.000525
C       -0.190231    1.975977   -1.230918
H       -0.066434    1.346421   -2.113696
H       -1.200331    2.385001   -1.217739
H        0.522621    2.807829   -1.274063
H        2.114791    2.471545   -0.000138
C       -0.189814    1.974159    1.233284
H       -1.199810    2.383482    1.220946
H       -0.065995    1.343241    2.115087
H        0.523350    2.805697    1.277483
S        0.091697   -1.935868    0.000477
Pd      -1.648574   -0.297523   -0.000123
H       -3.146131   -1.336385   -0.000578
C       -3.993251   -0.481196   -0.000805
C       -3.375388    0.856962   -0.000829
H       -4.539181   -0.747941    0.906363
H       -4.538814   -0.748150   -0.908137
H       -3.458643    1.444611    0.913107
H       -3.458067    1.444291   -0.915022

28
Pd-O-c_097, G=-969.579933 a.u.
C        1.660201   -0.905222    0.000060
C        1.550986    0.497796    0.000162
C        2.694386    1.307026    0.000481
C        3.967679    0.744966    0.000817
C        4.094410   -0.648245    0.000747
C        2.962808   -1.452316    0.000332
H        2.598108    2.389279    0.000424
H        4.845043    1.384927    0.001098
H        5.079952   -1.106990    0.000995
H        3.061432   -2.533916    0.000244
N        0.211654    1.145460   -0.000463
C        0.051567    1.985155   -1.223183
H       -0.940716    2.439635   -1.219665
H        0.809747    2.778019   -1.257497
H        0.158895    1.349267   -2.103138
C        0.051062    1.987025    1.220856
H       -0.941291    2.441335    1.216287
H        0.158195    1.352552    2.101861
H        0.809039    2.780114    1.254219
S        0.270346   -1.991167   -0.000615
Pd      -1.399463   -0.284906    0.000015
H       -2.907699   -1.328956    0.000009
C       -3.744550   -0.471465    0.000903
C       -3.132819    0.878330    0.000964
H       -4.299985   -0.735142    0.904021
H       -4.301233   -0.734533   -0.901639
H       -3.247420    1.465907    0.912151
H       -3.248265    1.466346   -0.909830

32
Pd-O-c_098, G=-1009.246427 a.u.
C        1.705365    0.653539   -0.228431
C        1.504006   -0.712958    0.018094
C        2.624540   -1.545193    0.145601
C        3.914970   -1.033160    0.031897
C        4.109981    0.324557   -0.224920
C        3.006033    1.159845   -0.363893
H        2.499348   -2.605913    0.335375
H        4.765209   -1.699877    0.135691
H        5.112123    0.728128   -0.328255
H        3.145349    2.213308   -0.587533
N        0.149223   -1.305645    0.134574
C       -0.017069   -1.933244    1.484993
H       -1.017936   -2.360081    1.556682
H        0.719196   -2.729114    1.642156
H        0.111012   -1.170525    2.254588
C       -0.038518   -2.342366   -0.932625
H       -1.037000   -2.770389   -0.838862
H        0.069048   -1.873395   -1.911859
H        0.700967   -3.144587   -0.834474
S        0.337108    1.800900   -0.437947
C        0.438074    2.790801    1.111956
H        1.388014    3.328477    1.131432
H       -0.383247    3.510599    1.073651
H        0.340091    2.153974    1.992106
Pd      -1.444006    0.158241   -0.109354
H       -2.985607    1.182064   -0.286475
C       -3.805682    0.328895   -0.148844
C       -3.152471   -0.979487    0.073986
H       -4.356372    0.420422   -1.087446
H       -4.370196    0.718289    0.701071
H       -3.218676   -1.711272   -0.730600
H       -3.230713   -1.411438    1.071303

22
Pd-O-c_099, G=-1010.744459 a.u.
C       -3.803667   -1.464396   -0.000076
C       -4.526560   -0.239679   -0.000206
C       -4.015349    1.033679   -0.000236
C       -2.452417   -1.687090    0.000078
C       -2.652077    1.433004   -0.000132
C       -1.323541   -0.779001    0.000125
C       -1.517205    0.666092    0.000020
H       -4.418330   -2.361309   -0.000110
H       -5.609418   -0.330484   -0.000307
H       -4.728676    1.852918   -0.000353
H       -2.120278   -2.722087    0.000146
H       -2.493398    2.508524   -0.000125
O       -0.175616   -1.297345    0.000307
Cl      -0.001540    1.617917    0.000245
Pd       1.693171   -0.187515    0.000041
H        3.063020   -1.445466   -0.000120
C        4.004293   -0.718218   -0.000333
C        3.536280    0.681308   -0.000268
H        4.517562   -1.039057   -0.909175
H        4.517944   -1.038978    0.908320
H        3.658927    1.260769   -0.915679
H        3.659351    1.260823    0.915051

22
Pd-O-c_100, G=-650.378562 a.u.
C       -3.806075   -1.258113    0.000098
C       -4.447081    0.011777   -0.000001
C       -3.860635    1.254237   -0.000022
C       -2.471561   -1.578945    0.000073
C       -2.475579    1.563710    0.000030
C       -1.300884   -0.737730   -0.000084
C       -1.415551    0.708190    0.000001
H       -4.482063   -2.109852    0.000196
H       -5.533368   -0.011564   -0.000039
H       -4.524066    2.114162   -0.000070
H       -2.210810   -2.634175    0.000158
H       -2.209710    2.618125    0.000056
O       -0.160750   -1.281187   -0.000177
F       -0.183653    1.330657   -0.000026
Pd       1.670281   -0.109302   -0.000004
H        3.113222   -1.218497    0.000036
C        4.009113   -0.412141    0.000052
C        3.423448    0.933041    0.000059
H        4.537222   -0.701004   -0.910802
H        4.537224   -0.701027    0.910897
H        3.473636    1.520610   -0.917499
H        3.473522    1.520550    0.917661

26
Pd-O-c_101, G=-665.642298 a.u.
C        3.794707   -1.436918   -0.000165
C        4.443589   -0.177584    0.000476
C        3.847338    1.059750    0.000801
C        2.453606   -1.728356   -0.000485
C        2.467842    1.390900    0.000504
C        1.288800   -0.884374   -0.000295
C        1.357181    0.580794   -0.000084
H        4.454940   -2.300960   -0.000403
H        5.529742   -0.197874    0.000731
H        4.512930    1.918685    0.001321
H        2.175479   -2.778981   -0.000913
H        2.282715    2.458823    0.000809
O        0.089454    1.136066   -0.000422
O        0.161856   -1.460119   -0.000348
C       -0.081188    2.573236   -0.000922
H        0.361786    3.004366    0.900833
H        0.363118    3.003870   -0.902255
H       -1.156034    2.738592   -0.001772
Pd      -1.627340   -0.281031   -0.000002
H       -3.020741   -1.442839    0.000377
C       -3.941587   -0.667728    0.000624
C       -3.414132    0.705775    0.000400
H       -4.460550   -0.976650    0.909990
H       -4.461089   -0.976754   -0.908398
H       -3.515802    1.288361    0.916738
H       -3.516282    1.288248   -0.915957

24
Pd-O-c_102, G=-893.113686 a.u.
C        3.973468   -1.171382   -0.000044
C        2.769575   -1.807418    0.000022
C        1.545078   -1.040863    0.000025
C        1.668174    0.451892   -0.000040
C        2.971041    1.058358   -0.000107
C        4.082270    0.270657   -0.000111
H        4.889016   -1.755985   -0.000053
H        2.680954   -2.888401    0.000070
H        3.062457    2.139873   -0.000141
H        5.069868    0.720537   -0.000164
O        0.421937   -1.607833    0.000071
C        0.313715    3.066028   -0.000051
H        0.852255    3.402549   -0.892939
H       -0.686092    3.506232   -0.000901
H        0.850760    3.402691    0.893692
P        0.161377    1.239925    0.000015
Pd      -1.422567   -0.359760    0.000101
H       -3.043722   -1.620050    0.000121
C       -3.844899   -0.796348   -0.000559
C       -3.228514    0.571948    0.000192
H       -4.418799   -1.018909    0.902389
H       -4.417310   -1.018589   -0.904510
H       -3.348490    1.162291    0.908982
H       -3.348434    1.163293   -0.907943

30
Pd-O-c_103, G=-971.716099 a.u.
C        3.885231   -1.668303    0.000149
C        2.547189   -1.945681   -0.000568
C        1.388357   -1.069109   -0.000567
C        4.553103   -0.408680    0.001036
C        1.474776    0.393000   -0.000048
C        3.988322    0.839714    0.001216
C        2.603787    1.177110    0.000658
H        4.540852   -2.535905    0.000051
H        2.255915   -2.992978   -0.001153
H        5.639235   -0.452918    0.001596
H        4.669329    1.686600    0.001833
O        0.264287   -1.647225   -0.001122
C       -0.180584    2.358713   -1.460515
H       -0.094889    1.769404   -2.377255
H       -1.128691    2.904860   -1.487006
H        0.640470    3.081897   -1.414333
H        2.431345    2.252637    0.000758
C       -0.180997    2.359947    1.458542
H       -1.129441    2.905520    1.484665
H       -0.094879    1.771436    2.375760
H        0.639573    3.083636    1.411725
P       -0.186382    1.238473   -0.000509
Pd      -1.603377   -0.516810    0.000040
H       -3.185989   -1.871764    0.001738
C       -4.013544   -1.083604    0.000640
C       -3.451083    0.316772    0.001493
H       -4.585960   -1.323901    0.900204
H       -4.583865   -1.323554   -0.900310
H       -3.631170    0.899055    0.906017
H       -3.632431    0.900671   -0.901719

20
Pd-O-c_104, G=-910.057690 a.u.
C        1.576377   -0.839626    0.000111
C        1.605652    0.681822    0.000120
C        2.871225    1.343411    0.000016
C        4.019362    0.603021   -0.000175
C        4.005949   -0.850961   -0.000257
C        2.845090   -1.550601   -0.000156
H        2.901309    2.428145    0.000080
H        4.981075    1.107398   -0.000229
H        4.958184   -1.372727   -0.000418
H        2.806823   -2.634571   -0.000219
O        0.491919   -1.441730    0.000306
S        0.165232    1.529000    0.000174
Pd      -1.388371   -0.215222    0.000058
H       -3.003021   -1.402259   -0.000183
C       -3.798988   -0.562567   -0.000064
C       -3.149655    0.783656   -0.000538
H       -4.370422   -0.780754    0.905301
H       -4.370967   -0.781162   -0.904995
H       -3.233638    1.378878    0.909377
H       -3.233442    1.378154   -0.910945

22
Pd-O-c_105, G=-949.000460 a.u.
C        3.826708   -1.370483    0.000402
C        4.492799   -0.132295   -0.000167
C        3.901657    1.119267   -0.000553
C        2.474283   -1.641201    0.000495
C        2.539863    1.462351   -0.000418
C        1.320363   -0.788436   -0.000039
C        1.380645    0.684155    0.000030
H        4.470377   -2.248417    0.000777
H        5.579414   -0.164669   -0.000273
H        4.581495    1.969080   -0.000951
H        2.188003   -2.690225    0.000901
H        2.349046    2.534028   -0.000643
O        0.192197   -1.375791   -0.000397
S       -0.134469    1.560982    0.000602
Pd      -1.608053   -0.205204   -0.000080
H       -3.242291   -1.458033   -0.000167
C       -4.038502   -0.634947   -0.000249
C       -3.397681    0.731776    0.000135
H       -4.623940   -0.851136    0.898062
H       -4.623521   -0.850861   -0.898896
H       -3.547528    1.324329    0.903788
H       -3.547495    1.324790   -0.903219

26
Pd-O-c_106, G=-988.641303 a.u.
C       -3.831768   -1.495309    0.231029
C       -4.489973   -0.337532   -0.276686
C       -3.925293    0.860557   -0.629443
C       -2.499856   -1.721345    0.441362
C       -2.554073    1.237889   -0.564075
C       -1.337395   -0.881403    0.213245
C       -1.445221    0.523704   -0.178781
H       -4.488172   -2.327285    0.474780
H       -5.568035   -0.420455   -0.387512
H       -4.596179    1.632747   -0.995645
H       -2.214684   -2.698091    0.824028
H       -2.361513    2.262656   -0.876564
O       -0.213167   -1.423560    0.390402
S        0.120940    1.457146   -0.237272
C        0.109363    2.251683    1.428665
H        0.038939    1.502475    2.217728
H        1.049255    2.801634    1.513802
H       -0.729376    2.949564    1.475135
Pd       1.627310   -0.335619   -0.036188
H        3.074005   -1.643468    0.025729
C        3.950609   -0.927631   -0.249899
C        3.446690    0.462408   -0.451911
H        4.356243   -1.396631   -1.149201
H        4.619246   -1.046510    0.605799
H        3.466713    0.854931   -1.468616
H        3.729091    1.202918    0.297289

20
Pd-O-c_107, G=-972.296083 a.u.
C       -1.753399    0.593796   -0.000001
C       -1.373860   -0.766361    0.000244
C       -2.452879   -1.688521    0.000092
C       -3.775567   -1.267988   -0.000214
C       -4.101752    0.094654   -0.000416
C       -3.073350    1.034097   -0.000308
H       -2.196049   -2.743630    0.000248
H       -4.567501   -2.012853   -0.000311
H       -5.136669    0.421943   -0.000667
H       -3.286837    2.098633   -0.000479
O       -0.137200   -1.225711    0.000609
Cl      -0.454647    1.828438    0.000090
Pd       1.415526    0.077026    0.000187
H        3.170059    0.916153   -0.000238
C        3.807055   -0.058592   -0.000586
C        2.913182   -1.257811   -0.000600
H        4.412606    0.057206    0.901775
H        4.412179    0.057568   -0.903184
H        2.884292   -1.857996    0.908443
H        2.883759   -1.857615   -0.909878

20
Pd-O-c_108, G=-611.929022 a.u.
C        1.646432   -0.708267    0.000114
C        1.385719    0.672794    0.000163
C        2.532480    1.498579   -0.000051
C        3.814670    0.953387   -0.000256
C        4.016160   -0.431200   -0.000284
C        2.904407   -1.278436   -0.000102
H        2.376139    2.573168   -0.000020
H        4.671822    1.621995   -0.000403
H        5.017897   -0.848923   -0.000462
H        3.001771   -2.359856   -0.000127
O        0.165462    1.196035    0.000472
F        0.533740   -1.555832    0.000258
Pd      -1.334079   -0.156605    0.000063
H       -3.051234   -1.140095   -0.000278
C       -3.743057   -0.214197   -0.000464
C       -2.923138    1.043740   -0.000163
H       -4.343783   -0.360786    0.900799
H       -4.343267   -0.360715   -0.902078
H       -2.945734    1.647315    0.907404
H       -2.945387    1.647548   -0.907580

24
Pd-O-c_109, G=-627.171133 a.u.
C        2.685768   -1.611331   -0.000168
C        1.453785   -0.920590    0.000100
C        1.541502    0.496936    0.000044
C        2.745586    1.186980    0.000021
C        3.945547    0.464052   -0.000130
C        3.902335   -0.931218   -0.000263
H        2.647129   -2.696800   -0.000223
H        2.770851    2.271764    0.000126
H        4.892974    0.994214   -0.000165
H        4.829068   -1.500115   -0.000438
O        0.297938   -1.552842    0.000356
O        0.280054    1.143830    0.000045
C        0.236409    2.569236   -0.000046
H       -0.817029    2.846046   -0.000499
H        0.726488    2.964656    0.896756
H        0.727213    2.964542   -0.896497
Pd      -1.331320   -0.260207    0.000138
H       -2.731208   -1.425700   -0.000048
C       -3.642853   -0.646261   -0.000580
C       -3.125849    0.740564   -0.000094
H       -4.173447   -0.954663    0.902816
H       -4.172326   -0.954317   -0.904744
H       -3.268344    1.320636    0.912386
H       -3.267969    1.321122   -0.912322

28
Pd-O-c_110, G=-933.254497 a.u.
C        3.981166   -1.234876    0.000561
C        2.749153   -1.866159   -0.000224
C        1.536582   -1.117605   -0.000421
C        1.668370    0.307567    0.000163
C        2.930328    0.928601    0.000963
C        4.091879    0.168984    0.001141
H        4.885458   -1.840067    0.000699
H        2.671025   -2.949490   -0.000690
H        2.999414    2.015857    0.001416
H        5.066491    0.647601    0.001752
O        0.379765   -1.725690   -0.001152
C        0.068403    2.344420    1.444645
H        0.918270    3.035508    1.410514
H       -0.862447    2.920275    1.445741
H        0.123123    1.758859    2.365878
C        0.068048    2.342209   -1.447077
H        0.917945    3.033326   -1.414281
H        0.122519    1.755145   -2.367368
H       -0.862815    2.918046   -1.448871
P        0.101828    1.198545   -0.000325
Pd      -1.352202   -0.505343    0.000036
H       -3.097859   -1.805317    0.000834
C       -3.852495   -0.960850    0.000592
C       -3.177462    0.402149    0.001642
H       -4.454178   -1.148294    0.895406
H       -4.452862   -1.147416   -0.895268
H       -3.360552    0.995268    0.900519
H       -3.361626    0.997175   -0.895745

22
Pd-O-c_111, G=-948.987151 a.u.
C        3.992986    0.851142   -0.000521
C        4.425979   -0.469061    0.000314
C        3.610796   -1.606931    0.000900
C        2.691366    1.362687   -0.000669
C        2.229529   -1.699439    0.000454
C        1.429763    0.744510   -0.000204
C        1.202942   -0.709108   -0.000680
H        4.775380    1.607798   -0.000995
H        5.500131   -0.636175    0.000560
H        4.132869   -2.562113    0.001671
H        2.636361    2.449011   -0.001155
H        1.812533   -2.703649    0.000888
O        0.006804   -1.178278   -0.001303
S        0.044943    1.788609    0.000624
Pd      -1.639010    0.057111    0.000004
H       -3.259623    0.902812    0.000887
C       -3.981090   -0.059142    0.000280
C       -3.184752   -1.303949   -0.000116
H       -4.565034    0.127618   -0.903754
H       -4.565428    0.126924    0.904211
H       -3.175717   -1.897292   -0.913284
H       -3.175652   -1.897825    0.912702

24
Pd-O-c_112, G=-950.181799 a.u.
C       -1.646929    0.428754   -0.225782
C       -1.499042   -0.935396    0.157865
C       -2.712777   -1.665499    0.306777
C       -3.945169   -1.077898    0.069818
C       -4.054939    0.265684   -0.329789
C       -2.893664    1.013685   -0.482680
H       -2.633228   -2.706507    0.606363
H       -4.846834   -1.674745    0.189286
H       -5.025888    0.710442   -0.524573
H       -2.945006    2.052395   -0.802801
O       -0.342929   -1.507726    0.361064
S       -0.150707    1.405809   -0.407794
C       -0.115525    2.359432    1.170547
H        0.824754    2.915523    1.203262
H       -0.957510    3.056050    1.166625
H       -0.188573    1.683023    2.022766
Pd       1.357175   -0.328054   -0.023027
H        2.876481   -1.591493    0.201996
C        3.732334   -0.852411   -0.043335
C        3.186650    0.513855   -0.346713
H        4.231294   -1.336879   -0.886900
H        4.353772   -0.902131    0.854903
H        3.304322    0.858829   -1.374706
H        3.425466    1.293590    0.378989

24
Pd-O-c_113, G=-1011.933954 a.u.
C        3.860428    0.923574    0.498138
C        2.600364    1.462624    0.227321
C        1.535010    0.616587   -0.082703
C        1.753432   -0.766229   -0.101233
C        3.003571   -1.308496    0.171147
C        4.066281   -0.454091    0.469800
H        4.679484    1.594155    0.736807
H        2.459210    2.536016    0.265018
H        3.140320   -2.384337    0.147565
H        5.045000   -0.870760    0.682445
O        0.257318    1.092642   -0.375962
C        0.121463    2.492226   -0.727268
H       -0.875638    2.599154   -1.150309
H        0.225992    3.119300    0.162077
H        0.872610    2.751255   -1.476772
Cl       0.421442   -1.876421   -0.482113
Pd      -1.475242   -0.206661    0.004749
H       -3.015544   -1.164337    0.325654
C       -3.764200   -0.268187    0.572981
C       -3.042686    1.011335    0.457839
H       -4.083786   -0.535770    1.582090
H       -4.538717   -0.437412   -0.178068
H       -2.810088    1.555078    1.373638
H       -3.262746    1.646040   -0.401093

24
Pd-O-c_114, G=-651.570298 a.u.
C        3.978297    0.578121   -0.000395
C        2.750362    1.248706   -0.000303
C        1.566338    0.511933    0.000000
C        1.654121   -0.880537    0.000183
C        2.855167   -1.560567    0.000086
C        4.037093   -0.814430   -0.000209
H        4.893066    1.161565   -0.000628
H        2.733301    2.331514   -0.000484
H        2.854817   -2.645357    0.000241
H        4.993943   -1.325076   -0.000291
O        0.290058    1.077451    0.000096
F        0.477446   -1.609871    0.000469
C        0.195504    2.522051    0.000603
H       -0.867121    2.754865    0.001003
H        0.667506    2.923102    0.901115
H        0.666960    2.923709   -0.899925
Pd      -1.423076   -0.289329   -0.000010
H       -2.935171   -1.371424   -0.000291
C       -3.773231   -0.532085   -0.000142
C       -3.126008    0.796247   -0.000480
H       -4.323030   -0.781166    0.909812
H       -4.323416   -0.781485   -0.909786
H       -3.171456    1.386027    0.916058
H       -3.171228    1.385456   -0.917398

32
Pd-O-c_115, G=-972.893061 a.u.
C       -2.565378   -1.916473   -0.000103
C       -1.491703   -1.023717    0.000004
C       -1.711742    0.366454    0.000011
C       -3.035302    0.831916   -0.000063
C       -4.114332   -0.048855   -0.000154
C       -3.871050   -1.421085   -0.000181
H       -2.411093   -2.987522   -0.000135
H       -3.224545    1.901953   -0.000054
H       -5.130568    0.331271   -0.000211
H       -4.698878   -2.123462   -0.000264
C       -0.542267    2.622514    1.454715
H        0.249801    3.377809    1.475018
H       -1.511658    3.129140    1.410248
H       -0.488047    2.036273    2.376122
C        0.057812   -2.906147    0.000329
H        1.136220   -3.041445    0.000534
H       -0.374173   -3.353031    0.899767
H       -0.373861   -3.353290   -0.899131
C       -0.542279    2.622653   -1.454453
H       -1.511606    3.129392   -1.409851
H        0.249873    3.377858   -1.474782
H       -0.488223    2.036472   -2.375908
O       -0.165882   -1.477531    0.000090
P       -0.289683    1.518879    0.000077
Pd       1.523464   -0.031883   -0.000022
H        2.957856    0.961952   -0.000125
C        3.863226    0.091064   -0.000223
C        3.265059   -1.231870   -0.000112
H        4.381587    0.392388    0.911451
H        4.381398    0.392321   -0.912023
H        3.288362   -1.811514    0.921377
H        3.288222   -1.811628   -0.921532

26
Pd-O-c_116, G=-988.610807 a.u.
C       -4.014161   -1.128807   -0.005627
C       -4.528758    0.166442   -0.218441
C       -3.799025    1.331513   -0.299856
C       -2.702681   -1.540001    0.116728
C       -2.405487    1.516696   -0.164200
C       -1.459077   -0.836138    0.088071
C       -1.379187    0.610835    0.042730
H       -4.751071   -1.926127    0.050566
H       -5.606527    0.250364   -0.326346
H       -4.359473    2.245533   -0.476609
H       -2.571055   -2.611130    0.245468
H       -2.106511    2.554612   -0.246269
O       -0.097957    1.104233    0.204729
C        0.113981    2.520684    0.443946
H       -0.046840    3.090358   -0.475122
H       -0.546425    2.865089    1.243278
H        1.150967    2.607362    0.758169
S       -0.069102   -1.835955    0.136442
Pd       1.699533   -0.204313   -0.012876
H        3.164277   -1.183029   -0.166771
C        4.023116   -0.307853   -0.268363
C        3.390956    1.005966   -0.197940
H        4.449394   -0.586338   -1.233682
H        4.656972   -0.583453    0.576394
H        3.314990    1.591727   -1.113194
H        3.523982    1.588804    0.713243

24
Pd-O-c_117, G=-950.160588 a.u.
C        3.977036    0.821883    0.000806
C        2.706667    1.403903    0.000733
C        1.574481    0.590066    0.000154
C        1.662503   -0.815918   -0.000199
C        2.957234   -1.366130   -0.000144
C        4.097945   -0.566936    0.000333
H        4.856687    1.458674    0.001256
H        2.620848    2.484015    0.001186
H        3.049440   -2.448304   -0.000476
H        5.080185   -1.031668    0.000351
O        0.277503    1.141287    0.000055
C        0.148782    2.567077   -0.001595
H       -0.918758    2.776125   -0.002709
H        0.611402    2.992317    0.895448
H        0.612956    2.990333   -0.898764
S        0.254503   -1.889014   -0.000635
Pd      -1.427910   -0.191886    0.000035
H       -2.875819   -1.196271    0.000147
C       -3.748699   -0.324877    0.000661
C       -3.149062    1.012075    0.000666
H       -4.284878   -0.612164    0.907091
H       -4.285570   -0.611888   -0.905449
H       -3.217744    1.596205    0.917553
H       -3.218287    1.596439   -0.916036

28
Pd-O-c_118, G=-989.826410 a.u.
C       -3.837625    1.169419   -0.372187
C       -2.581383    1.642854    0.018659
C       -1.510147    0.755195    0.107189
C       -1.691864   -0.605513   -0.198599
C       -2.952549   -1.057509   -0.600343
C       -4.029799   -0.174988   -0.681567
H       -4.664058    1.869888   -0.440711
H       -2.457499    2.695785    0.239042
H       -3.080530   -2.105344   -0.854603
H       -5.004272   -0.535280   -0.993843
O       -0.233229    1.167267    0.497083
C       -0.074782    2.512883    1.003476
H        0.941350    2.569386    1.388356
H       -0.216777    3.241796    0.200797
H       -0.788035    2.685088    1.813233
S       -0.334392   -1.781321   -0.134040
C       -0.428809   -2.379093    1.606516
H        0.391022   -3.089330    1.739347
H       -0.328803   -1.551936    2.310646
H       -1.382243   -2.891514    1.749281
Pd       1.469524   -0.081756   -0.133217
H        2.954315   -0.963543   -0.644084
C        3.757244   -0.051891   -0.664574
C        3.093089    1.190236   -0.258963
H        4.078301   -0.102125   -1.706651
H        4.503429   -0.441436    0.030690
H        2.894052    1.941587   -1.022492
H        3.317487    1.591190    0.729278

28
Pd-O-c_119, G=-1318.017828 a.u.
C        4.121368    0.638321    0.001649
C        2.853540    1.215037    0.001124
C        1.690133    0.423504    0.000210
C        1.863908   -0.966640   -0.000117
C        3.120166   -1.565559    0.000373
C        4.253169   -0.751372    0.001250
H        5.002446    1.271855    0.002348
H        2.767125    2.298069    0.001400
H        3.211690   -2.646235    0.000083
H        5.237218   -1.209472    0.001649
P        0.037873    1.223347   -0.000776
C        0.022347    2.338101   -1.463125
H       -0.919192    2.895405   -1.480816
H        0.853876    3.049167   -1.425300
H        0.097184    1.745752   -2.378822
C        0.021605    2.340784    1.459483
H       -0.920298    2.897504    1.475963
H        0.096663    1.750204    2.376306
H        0.852618    3.052383    1.420494
Cl       0.467262   -2.078693   -0.001273
Pd      -1.524698   -0.439183    0.000215
H       -3.313534   -1.518163    0.002415
C       -3.996685   -0.603591    0.000959
C       -3.213084    0.683963    0.001886
H       -4.599902   -0.742223    0.901764
H       -4.597330   -0.742461   -0.901479
H       -3.280827    1.285439    0.908663
H       -3.281966    1.287481   -0.903431

30
Pd-O-c_120, G=-1294.684706 a.u.
C        4.112929   -1.374342    0.000244
C        2.796421   -1.765712    0.000823
C        1.567768   -1.011035    0.000250
C        4.670556   -0.068520   -0.001005
C        1.518334    0.436286   -0.000075
C        3.988015    1.121891   -0.001445
C        2.580579    1.319579   -0.000774
H        4.835015   -2.187229    0.000770
H        2.637150   -2.840845    0.001735
H        5.756210   -0.013942   -0.001543
H        4.583256    2.031157   -0.002282
C       -0.182562    2.344872   -1.460728
H       -0.092423    1.754295   -2.376421
H       -1.139049    2.875955   -1.485688
H        0.627249    3.080458   -1.420796
H        2.309659    2.373673   -0.000908
C       -0.181831    2.343237    1.463040
H       -1.138049    2.874761    1.488863
H       -0.091702    1.751601    2.378050
H        0.628373    3.078427    1.423666
S        0.162191   -1.990560    0.000155
P       -0.181519    1.223691    0.000526
Pd      -1.704984   -0.432307   -0.000100
H       -3.362495   -1.577596   -0.000445
C       -4.132106   -0.715668   -0.001186
C       -3.469529    0.631656   -0.000321
H       -4.714937   -0.921820    0.899922
H       -4.713127   -0.921489   -0.903522
H       -3.590061    1.223962    0.906576
H       -3.589534    1.224881   -0.906680

28
Pd-O-c_121, G=-1256.241197 a.u.
C        4.141340    0.545818   -0.001254
C        2.896032    1.164337   -0.000906
C        1.715119    0.403208   -0.000245
C        1.762436   -1.011948    0.000123
C        3.038945   -1.617286   -0.000219
C        4.199961   -0.854762   -0.000906
H        5.050934    1.139121   -0.001803
H        2.841022    2.251530   -0.001168
H        3.099655   -2.701569    0.000041
H        5.165564   -1.354799   -0.001163
P        0.076673    1.193945    0.000471
C        0.048171    2.336407   -1.447808
H       -0.893203    2.894182   -1.457525
H        0.885601    3.041849   -1.411613
H        0.117050    1.747851   -2.366433
C        0.048691    2.334358    1.450390
H       -0.892589    2.892274    1.461226
H        0.117786    1.744453    2.368133
H        0.886254    3.039684    1.414917
S        0.324419   -2.043002    0.000930
Pd      -1.474827   -0.421073    0.000006
H       -3.209300   -1.528690   -0.000466
C       -3.940092   -0.643146   -0.001412
C       -3.223313    0.686055   -0.001116
H       -4.539965   -0.821840    0.895733
H       -4.538302   -0.822299   -0.899568
H       -3.356994    1.284167    0.901509
H       -3.356012    1.284072   -0.903942

32
Pd-O-c_122, G=-1295.907301 a.u.
C        4.080167    0.862638   -0.044173
C        2.808488    1.419894    0.076011
C        1.658435    0.617898   -0.009036
C        1.812841   -0.765036   -0.223797
C        3.090355   -1.319288   -0.366471
C        4.220423   -0.508697   -0.266424
H        4.957384    1.498075    0.026984
H        2.715235    2.490211    0.239164
H        3.200724   -2.381164   -0.565002
H        5.207647   -0.947125   -0.374737
P       -0.008799    1.374419    0.132737
C       -0.067979    2.703506   -1.137680
H       -1.022670    3.232490   -1.060597
H        0.747155    3.420816   -0.997286
H        0.009286    2.263035   -2.135178
C       -0.033218    2.262607    1.744029
H       -0.985993    2.790147    1.849601
H        0.062827    1.546480    2.564257
H        0.783515    2.989330    1.804650
S        0.396953   -1.880466   -0.386423
C        0.504971   -2.841982    1.179584
H        0.416503   -2.187725    2.048057
H       -0.320541   -3.557769    1.161092
H        1.451643   -3.385195    1.203264
Pd      -1.513076   -0.311592   -0.121266
H       -3.235967   -1.408834   -0.302559
C       -3.965180   -0.527093   -0.192046
C       -3.243371    0.778220    0.005095
H       -4.576316   -0.822899    0.664429
H       -4.540446   -0.572890   -1.120170
H       -3.357913    1.244483    0.983622
H       -3.325415    1.496918   -0.810185

22
Pd-O-c_123, G=-1333.712579 a.u.
C        4.047910    1.177934   -0.000334
C        4.649168   -0.104243    0.001100
C        4.005218   -1.318961    0.001523
C        2.717250    1.529167   -0.000973
C        2.611237   -1.564090    0.000605
C        1.503327    0.754152   -0.000349
C        1.549749   -0.684454   -0.000327
H        4.740151    2.016118   -0.000893
H        5.735719   -0.123569    0.001807
H        4.626035   -2.210347    0.002532
H        2.527238    2.599036   -0.001932
H        2.341332   -2.616841    0.000722
S        0.076244    1.694375    0.000050
Cl      -0.011229   -1.566009   -0.001537
Pd      -1.777457    0.121272    0.000004
H       -3.247738    1.186302    0.001359
C       -4.127731    0.355569    0.001326
C       -3.539168   -0.986983    0.000398
H       -4.660198    0.638871   -0.908711
H       -4.659359    0.637942    0.912146
H       -3.585896   -1.570804   -0.917980
H       -3.585044   -1.571610    0.918303

26
Pd-O-c_124, G=-1311.609383 a.u.
C       -4.053954   -1.204930    0.057008
C       -4.580116    0.007914   -0.460763
C       -3.886619    1.160151   -0.736444
C       -2.752029   -1.554517    0.323445
C       -2.500179    1.406181   -0.552343
C       -1.512373   -0.836063    0.165360
C       -1.475553    0.577389   -0.138604
H       -4.787628   -1.983470    0.251189
H       -5.651656    0.022761   -0.642459
H       -4.457143    2.001860   -1.119313
H       -2.612303   -2.567692    0.691270
H       -2.199240    2.424729   -0.788492
S       -0.113709   -1.789481    0.386391
S        0.123166    1.460993   -0.035428
C        0.080710    1.980957    1.734712
H       -0.006212    1.113546    2.389907
H        1.021029    2.502755    1.924931
H       -0.756583    2.667666    1.875644
Pd       1.715753   -0.248963   -0.083395
H        3.252491   -1.369396   -0.215751
C        4.056081   -0.547888   -0.479796
C        3.436803    0.799544   -0.541590
H        4.437352   -0.919471   -1.433536
H        4.776376   -0.683301    0.330093
H        3.342212    1.264571   -1.521838
H        3.688720    1.501116    0.253197

20
Pd-O-c_125, G=-1295.294524 a.u.
C        3.109851   -1.229873    0.000145
C        1.839342   -0.655881   -0.000062
C        1.614988    0.727298   -0.000123
C        2.776025    1.533376    0.000102
C        4.052242    0.984804    0.000269
C        4.229374   -0.402817    0.000295
H        3.213651   -2.310149    0.000201
H        2.648096    2.612068    0.000123
H        4.915634    1.644437    0.000421
H        5.223848   -0.838254    0.000470
S        0.048108    1.556877   -0.000385
Cl       0.463349   -1.797349   -0.000190
Pd      -1.496308   -0.164605   -0.000050
H       -3.356325   -1.157091    0.000567
C       -3.989859   -0.211505    0.000346
C       -3.121960    1.025262    0.000409
H       -4.604968   -0.311922    0.899260
H       -4.604710   -0.312030   -0.898717
H       -3.155691    1.632650    0.904984
H       -3.156059    1.633040   -0.903888

24
Pd-O-c_126, G=-1273.178048 a.u.
C       -1.773900    0.475381   -0.226969
C       -1.582425   -0.881355    0.105140
C       -2.733682   -1.692845    0.190859
C       -4.002986   -1.178184   -0.044949
C       -4.174676    0.168023   -0.387232
C       -3.053862    0.986727   -0.483768
H       -2.611310   -2.742428    0.443080
H       -4.866068   -1.834976    0.028248
H       -5.164053    0.568775   -0.586461
H       -3.161492    2.031247   -0.764624
S       -0.382254    1.609651   -0.356358
S       -0.013269   -1.645660    0.426086
C       -0.463918    2.438018    1.285135
H       -0.374865    1.699170    2.083186
H        0.369328    3.143996    1.334298
H       -1.408527    2.980343    1.369120
Pd       1.494579    0.028869   -0.107698
H        3.281994    0.989443   -0.476615
C        3.959644    0.077545   -0.321063
C        3.152994   -1.145792    0.030392
H        4.639374    0.401770    0.472477
H        4.492130   -0.002804   -1.273246
H        3.284860   -1.533007    1.040739
H        3.133216   -1.938496   -0.717006

24
Pd-O-c_127, G=-1334.939839 a.u.
C        3.040564   -1.404038   -0.011731
C        1.810062   -0.772214    0.133036
C        1.641958    0.583622   -0.178942
C        2.742686    1.301902   -0.664786
C        3.982514    0.679931   -0.812623
C        4.129720   -0.667598   -0.484332
H        3.145158   -2.455132    0.234740
H        2.619634    2.347742   -0.929761
H        4.826420    1.247774   -1.190464
H        5.090375   -1.158872   -0.601948
S        0.088154    1.478901   -0.003871
C        0.151795    1.983916    1.768698
H        1.006263    2.651830    1.897272
H       -0.774163    2.524901    1.976462
H        0.238415    1.114386    2.420962
Cl       0.455145   -1.761000    0.720366
Pd      -1.523240   -0.251488   -0.056423
H       -3.139982   -1.364776   -0.272496
C       -3.849981   -0.532129   -0.658140
C       -3.137036    0.776600   -0.731193
H       -4.659726   -0.559141    0.074840
H       -4.163562   -0.924001   -1.628545
H       -3.421221    1.541650   -0.008405
H       -2.920195    1.176712   -1.721411

26
Pd-O-c_128, G=-603.882416 a.u.
C       -3.011056    0.901786    0.000474
C       -0.829436    2.157199    0.000100
C       -3.282943   -0.423736    0.000162
C       -1.030080   -0.243240   -0.000488
H       -4.226284   -0.947991    0.000201
N       -2.060473   -1.103965   -0.000589
N       -1.620713    1.002927    0.000074
C       -1.958228   -2.564790    0.000250
H       -2.430723   -2.965259    0.900774
H       -2.455496   -2.967275   -0.885830
H       -0.905951   -2.837864   -0.014198
H       -1.365062    3.107225    0.000282
H       -3.662098    1.762449    0.000764
N        0.435556    2.024771   -0.000020
C        1.292617    3.205881    0.000074
H        1.934534    3.176570    0.885722
H        1.934830    3.176474   -0.885350
H        0.718701    4.139982   -0.000075
Pd       0.982250   -0.157086   -0.000173
H        2.967054   -0.307733    0.001289
C        3.020546   -1.463165    0.000553
C        1.647149   -2.072814    0.000094
H        3.601027   -1.672225    0.902061
H        3.601014   -1.671222   -0.901185
H        1.365978   -2.607944    0.907439
H        1.366966   -2.608092   -0.907488

22
Pd-O-c_129, G=-584.470965 a.u.
C        3.100511   -0.465523    0.000240
C        1.240318   -2.168083    0.000171
C        3.067460    0.883644   -0.000011
C        0.903036    0.218742    0.000006
H        3.869000    1.606763   -0.000133
N        1.719454    1.278106   -0.000166
N        1.761657   -0.874942    0.000194
C        1.303917    2.683851    0.000063
H        1.689503    3.177823    0.895363
H        1.694760    3.179508   -0.892001
H        0.217403    2.724956   -0.003149
O        0.036128   -2.356760   -0.000158
H        1.977994   -2.978744    0.000399
H        3.926110   -1.160905    0.000321
Pd      -1.044375   -0.292121   -0.000148
H       -3.033768   -0.603478   -0.000970
C       -3.337602    0.505831    0.000615
C       -2.132069    1.404829   -0.000118
H       -3.946592    0.586215    0.903934
H       -3.948978    0.587796   -0.900973
H       -1.966849    1.985178    0.908097
H       -1.967570    1.984645   -0.908813

22
Pd-O-c_130, G=-907.435318 a.u.
C        3.144368   -0.274364    0.002222
C        1.395779   -2.035291    0.001027
C        3.076999    1.071201    0.000991
C        0.924453    0.351436   -0.001189
H        3.858486    1.815874    0.001225
N        1.718673    1.428839   -0.001446
N        1.815744   -0.725029    0.000928
C        1.284994    2.828424   -0.000829
H        1.645372    3.319963    0.906514
H        1.692926    3.333952   -0.879724
H        0.199951    2.858324   -0.029930
H        2.202735   -2.766055    0.002088
H        3.986374   -0.949365    0.003424
S       -0.178330   -2.489141   -0.000569
Pd      -1.043249   -0.110662   -0.000921
H       -2.993659   -0.328485    0.001988
C       -3.271657    0.799505    0.003438
C       -2.053001    1.669018    0.000877
H       -3.877625    0.882882    0.908404
H       -3.881871    0.883851   -0.898595
H       -1.868993    2.239989    0.910635
H       -1.873503    2.239533   -0.910139

25
Pd-O-c_131, G=-586.661124 a.u.
C       -1.756812    0.717936    0.000035
C       -3.138609    0.901945    0.000195
C       -3.967574   -0.223444    0.000158
C       -3.383320   -1.486159   -0.000031
C       -1.987091   -1.587172   -0.000174
N       -1.189379   -0.515408   -0.000147
H       -5.046993   -0.110532    0.000294
H       -3.555210    1.904259    0.000361
H       -3.986692   -2.387511   -0.000074
H       -1.497742   -2.555693   -0.000330
C       -0.827071    1.851704    0.000086
H       -1.239735    2.863216    0.000234
N        0.442622    1.662572    0.000000
C        1.359556    2.799716   -0.000067
H        1.998964    2.739877    0.885300
H        1.997373    2.740987   -0.886677
H        0.820008    3.753111    0.001002
Pd       1.021320   -0.347026   -0.000099
H        1.767489   -2.079323    0.000150
C        2.912814   -1.783416    0.000362
C        3.053856   -0.305228    0.000118
H        3.264733   -2.282399   -0.904946
H        3.264331   -2.282039    0.906023
H        3.432886    0.156747   -0.911547
H        3.432659    0.157042    0.911726

23
Pd-O-c_132, G=-548.156105 a.u.
C       -1.962588    0.338482   -0.000013
C       -3.265857   -0.189296    0.000055
C       -3.128257   -1.584213    0.000004
C       -1.748208   -1.856061   -0.000027
N       -1.050785   -0.702912   -0.000038
H       -4.186922    0.380365    0.000089
H       -3.921494   -2.320656    0.000018
H       -1.245662   -2.814548   -0.000066
C       -1.442873    1.659674   -0.000037
H       -2.131940    2.510774   -0.000057
N       -0.155439    1.854923    0.000002
C        0.373528    3.204712   -0.000061
H       -0.423786    3.962280    0.000036
H        1.003058    3.365471    0.884525
H        1.002841    3.365477   -0.884804
Pd       0.886775   -0.078646    0.000040
H        2.787234    0.245874    0.000185
C        3.142962   -0.869558    0.000043
C        1.967491   -1.796381   -0.000156
H        3.761275   -0.911874    0.900420
H        3.761383   -0.911632   -0.900270
H        1.814333   -2.381159    0.907157
H        1.814420   -2.380894   -0.907654

21
Pd-O-c_133, G=-567.240457 a.u.
C       -1.734158    0.728834   -0.000033
C       -3.117758    0.579797    0.000194
C       -3.659614   -0.710026    0.000250
C       -2.790614   -1.795457    0.000005
C       -1.407560   -1.569141   -0.000267
N       -0.887221   -0.337916   -0.000254
H       -4.734747   -0.857386    0.000487
H       -3.755438    1.458588    0.000322
H       -3.161402   -2.814893    0.000044
H       -0.706571   -2.395635   -0.000537
C       -1.095067    2.060378   -0.000004
H       -1.748019    2.945289    0.000092
O        0.125148    2.196163   -0.000037
Pd       1.160729    0.187396   -0.000065
H        3.027458    0.498845    0.000564
C        3.391864   -0.620610    0.000319
C        2.219516   -1.533555    0.000098
H        4.000090   -0.652273    0.906672
H        4.000091   -0.651966   -0.906042
H        2.027237   -2.098062    0.913251
H        2.027498   -2.097951   -0.913177

23
Pd-O-c_134, G=-568.396292 a.u.
C        1.189436    1.681016   -0.000034
H        1.663811    2.664558   -0.000101
N       -0.099319    1.579294    0.000028
C       -0.921974    2.788516   -0.000009
H       -1.561512    2.791507   -0.887536
H       -1.561895    2.791283    0.887237
H       -0.302128    3.691723    0.000240
C        2.057316    0.544889   -0.000019
C        3.420043    0.385445   -0.000012
O        1.454793   -0.701369    0.000062
C        3.672970   -1.017408    0.000022
H        4.154447    1.179446   -0.000009
C        2.457180   -1.633316    0.000019
H        4.636675   -1.506218    0.000025
H        2.141236   -2.665280    0.000019
Pd      -0.896182   -0.347385   -0.000021
H       -1.884496   -2.013563   -0.000021
C       -2.959201   -1.560864   -0.000076
C       -2.887852   -0.070885    0.000149
H       -3.390578   -1.993567    0.905214
H       -3.390414   -1.993287   -0.905574
H       -3.195617    0.442177    0.911635
H       -3.195796    0.442468   -0.911112

25
Pd-O-c_135, G=-873.263851 a.u.
C        1.877095    0.709504   -0.000120
C        3.273175    0.817531   -0.000099
C        4.054107   -0.338343    0.000024
C        3.421510   -1.578030    0.000059
C        2.024699   -1.614267   -0.000048
N        1.265503   -0.512106   -0.000135
H        5.137280   -0.267111    0.000081
H        3.734737    1.799430   -0.000147
H        3.984810   -2.504647    0.000160
H        1.497906   -2.563235   -0.000042
C        1.025931    1.894583   -0.000222
H        1.505451    2.869999   -0.000576
C       -1.550028    3.289588   -0.000380
H       -2.186612    3.347105   -0.888853
H       -2.187175    3.347691    0.887642
H       -0.845945    4.126276   -0.000438
P       -0.635789    1.698452    0.000379
Pd      -0.985302   -0.536109    0.000119
H       -1.633898   -2.462126   -0.000469
C       -2.763040   -2.229207   -0.000630
C       -3.011656   -0.750108    0.000298
H       -3.112887   -2.736546    0.901719
H       -3.112450   -2.735287   -0.903848
H       -3.444687   -0.330572    0.908253
H       -3.445078   -0.329507   -0.906974

21
Pd-O-c_136, G=-890.210187 a.u.
C       -1.788436    0.617234   -0.000007
C       -3.173688    0.417394   -0.000029
C       -3.684886   -0.882249   -0.000015
C       -2.789541   -1.944884    0.000016
C       -1.413539   -1.677748    0.000033
N       -0.917639   -0.436482    0.000024
H       -4.756456   -1.053635   -0.000028
H       -3.836393    1.276709   -0.000054
H       -3.130583   -2.974580    0.000029
H       -0.695075   -2.488267    0.000062
C       -1.248883    1.967675   -0.000026
H       -1.981000    2.775048   -0.000052
S        0.344772    2.357206   -0.000004
Pd       1.157096    0.010977    0.000020
H        3.007695    0.155940    0.000075
C        3.296209   -1.001793   -0.000018
C        2.071697   -1.828337   -0.000089
H        3.900077   -1.062791    0.907625
H        3.900099   -1.062646   -0.907654
H        1.829370   -2.367258    0.915853
H        1.829387   -2.367155   -0.916097

19
Pd-O-c_137, G=-528.756129 a.u.
C       -1.946271    0.491272   -0.000051
C       -3.234266   -0.089269    0.000077
C       -3.044011   -1.470037    0.000098
C       -1.647115   -1.690353   -0.000048
N       -0.992770   -0.521497   -0.000170
H       -4.175417    0.446041    0.000167
H       -3.806326   -2.238251    0.000195
H       -1.113959   -2.632509   -0.000134
C       -1.476326    1.820609   -0.000008
H       -2.202656    2.646639    0.000054
O       -0.248460    2.108056   -0.000024
Pd       0.907856    0.200359    0.000003
H        2.795014    0.677997    0.000208
C        3.226892   -0.401952    0.000092
C        2.117019   -1.411167   -0.000045
H        3.846172   -0.406203    0.900586
H        3.846243   -0.406001   -0.900351
H        2.005476   -2.006448    0.906927
H        2.005589   -2.006345   -0.907098

19
Pd-O-c_138, G=-851.735183 a.u.
C        2.011424    0.253251    0.000136
C        3.244397   -0.464730   -0.000140
C        2.923425   -1.810809   -0.000241
C        1.502773   -1.886140    0.000086
N        0.961911   -0.667408    0.000357
H        4.230929   -0.019077   -0.000304
H        3.601831   -2.653754   -0.000420
H        0.883066   -2.773860    0.000217
C        1.751971    1.616710   -0.000086
H        2.600754    2.299509   -0.000059
S        0.198776    2.290313   -0.000032
Pd      -0.945561    0.075018    0.000055
H       -2.791850    0.483092   -0.000273
C       -3.216461   -0.618893   -0.000301
C       -2.106771   -1.612550    0.000040
H       -3.832678   -0.614839   -0.902546
H       -3.833137   -0.614720    0.901628
H       -1.970523   -2.195774   -0.910405
H       -1.970923   -2.195579    0.910672

19
Pd-O-c_139, G=-548.967949 a.u.
C       -2.052876    0.533837    0.000135
C       -3.336591    0.046875    0.000239
C       -3.246024   -1.373519   -0.000031
C       -1.916991   -1.681494   -0.000142
O       -1.165043   -0.539497   -0.000106
H       -4.240080    0.642183    0.000416
H       -4.063790   -2.080163   -0.000079
H       -1.366997   -2.610272   -0.000328
C       -1.457870    1.838486    0.000279
H       -2.134806    2.703007    0.000818
O       -0.230147    2.015912   -0.000315
Pd       1.010881    0.168515   -0.000102
H        2.759938    0.712173    0.000211
C        3.312651   -0.352411    0.000289
C        2.295483   -1.414661    0.000231
H        3.909449   -0.269845    0.910893
H        3.909521   -0.269927   -0.910277
H        2.150439   -1.986428    0.917618
H        2.150612   -1.986402   -0.917206

19
Pd-O-c_140, G=-871.959701 a.u.
C        2.264121   -1.728848   -0.000280
C        3.558875   -1.277895    0.000326
C        3.487339    0.133259    0.000280
C        2.143008    0.478882   -0.000083
O        1.390046   -0.689423   -0.000273
H        1.826072   -2.716193   -0.000488
H        4.448411   -1.891630    0.000654
H        4.314573    0.830589    0.000567
C        1.477845    1.713812   -0.000207
H        2.114358    2.598160   -0.000136
S       -0.169269    1.975807   -0.000203
Pd      -0.993758   -0.222690    0.000056
H       -2.190676   -1.869989   -0.000961
C       -3.193352   -1.307190   -0.000396
C       -2.969445    0.174329    0.000703
H       -3.682217   -1.678575    0.903557
H       -3.682307   -1.677068   -0.904935
H       -3.228490    0.715637    0.911017
H       -3.229272    0.717185   -0.908452

30
Pd-O-c_141, G=-718.972420 a.u.
C        2.465363    1.085814   -0.000012
C        1.417247   -1.186591    0.000020
C        2.711959   -1.720646    0.000065
C        3.841608   -0.869676    0.000033
C        3.761048    0.509375   -0.000006
C        1.909081    2.352246   -0.000061
C        0.174365    0.894695   -0.000187
H        2.840942   -2.795437    0.000162
H        4.825183   -1.333912    0.000077
H        4.639882    1.142745    0.000012
H        2.372433    3.325653   -0.000249
N        0.526527    2.198325   -0.000085
N        1.361845    0.220720   -0.000028
C       -0.406794    3.314323    0.000387
H       -0.256417    3.928366    0.893954
H       -0.252058    3.932422   -0.889609
H       -1.419129    2.915185   -0.002970
N        0.215874   -1.757471    0.000133
C        0.169258   -3.206049    0.000177
H       -0.873377   -3.535367   -0.000092
H        0.657668   -3.640595   -0.887797
H        0.657190   -3.640559    0.888433
Pd      -1.397908   -0.321209   -0.000147
H       -3.139301   -1.354976    0.000552
C       -3.841709   -0.445054    0.000286
C       -3.068010    0.854541   -0.000071
H       -4.446380   -0.604374    0.897658
H       -4.446377   -0.604855   -0.896998
H       -3.193148    1.456372    0.902072
H       -3.193550    1.456072   -0.902365

34
Pd-O-c_142, G=-758.649176 a.u.
C       -2.429000    1.262387   -0.005508
C       -1.523719   -1.021219   -0.001982
C       -2.793078   -1.507600   -0.012533
C       -3.922194   -0.618989   -0.019531
C       -3.751638    0.735945   -0.015440
C       -1.846420    2.508511    0.005102
C       -0.145199    1.009213    0.015522
H       -2.956601   -2.579387   -0.015746
H       -4.919904   -1.044095   -0.027996
H       -4.593699    1.418925   -0.020434
H       -2.291382    3.490895    0.006449
N       -0.476646    2.320602    0.020001
N       -1.348308    0.357018    0.001126
C        0.482537    3.426650   -0.004178
H        0.625012    3.776867   -1.030230
H        0.099902    4.243130    0.611077
H        1.430094    3.079218    0.401610
N       -0.291994   -1.781268    0.006895
C       -0.185353   -2.614004    1.239788
H       -0.971944   -3.378170    1.278237
H        0.787673   -3.110850    1.242431
H       -0.261828   -1.971808    2.119233
C       -0.176932   -2.632176   -1.212425
H        0.796032   -3.129012   -1.200527
H       -0.962772   -3.397362   -1.245335
H       -0.247263   -2.003239   -2.101907
Pd       1.433697   -0.214022    0.004696
H        3.171945   -1.234065   -0.022266
C        3.866338   -0.315403   -0.035815
C        3.077379    0.967586   -0.004686
H        4.442444   -0.459529   -0.952881
H        4.490116   -0.473774    0.847310
H        3.141162    1.584176   -0.901285
H        3.173269    1.553234    0.910220

26
Pd-O-c_143, G=-699.584794 a.u.
C        2.486963    0.843406    0.000043
C        1.370601   -1.407442   -0.000044
C        2.641224   -1.975290    0.000043
C        3.799202   -1.157564    0.000088
C        3.761967    0.222121    0.000102
C        1.963624    2.124183    0.000016
C        0.190705    0.712322   -0.000467
H        2.718378   -3.055712    0.000220
H        4.767975   -1.651517    0.000187
H        4.662145    0.825081    0.000228
H        2.450138    3.086268   -0.000141
N        0.577098    2.005091   -0.000337
N        1.361326    0.005553   -0.000210
C       -0.329194    3.144033    0.000389
H       -0.166772    3.751599    0.896043
H       -0.157035    3.759861   -0.887723
H       -1.351686    2.770813   -0.006887
O        0.221889   -1.970905    0.000145
Pd      -1.386862   -0.490781   -0.000024
H       -3.167556   -1.538284    0.001343
C       -3.848638   -0.621244    0.000195
C       -3.048099    0.665851   -0.000115
H       -4.458780   -0.761407    0.896956
H       -4.457374   -0.762494   -0.897346
H       -3.158916    1.271398    0.901565
H       -3.159045    1.270784   -0.902202

34
Pd-O-c_144, G=-1045.288580 a.u.
C       -2.298213    1.639931   -0.000026
C       -1.704952   -0.744429   -0.000026
C       -3.033957   -1.047463   -0.000069
C       -4.037431   -0.021063   -0.000097
C       -3.679490    1.296961   -0.000069
C       -1.567794    2.804766   -0.000037
C       -0.062731    1.103770    0.000011
H       -3.341598   -2.088085   -0.000064
H       -5.084062   -0.305456   -0.000140
H       -4.418548    2.090702   -0.000091
H       -1.889992    3.833848   -0.000070
N       -0.234979    2.449749    0.000014
N       -1.342001    0.604966   -0.000023
C        0.850924    3.432892    0.000159
H        1.465878    3.306337   -0.891847
H        0.413759    4.431689   -0.000576
H        1.464901    3.307209    0.892976
C       -0.540087   -2.980540    1.453923
H       -1.505202   -3.493337    1.393070
H        0.256326   -3.730987    1.488846
H       -0.500535   -2.392527    2.374927
C       -0.539776   -2.980467   -1.453895
H        0.256742   -3.730805   -1.488771
H       -1.504831   -3.493400   -1.393219
H       -0.500176   -2.392376   -2.374848
P       -0.256304   -1.879861    0.000072
Pd       1.491202   -0.200185    0.000028
H        3.158613   -1.187056    0.000093
C        3.891044   -0.273488   -0.000119
C        3.155166    1.026626   -0.000082
H        4.477383   -0.459889   -0.902809
H        4.477723   -0.459786    0.902372
H        3.232715    1.621161   -0.908900
H        3.232800    1.621172    0.908723

26
Pd-O-c_145, G=-1022.565813 a.u.
C        2.468560    1.057808    0.004721
C        1.590481   -1.261272   -0.000256
C        2.898155   -1.700359    0.006888
C        3.989284   -0.789122    0.012707
C        3.800953    0.571399    0.011510
C        1.857656    2.292768   -0.003422
C        0.186770    0.752874   -0.014861
H        3.079374   -2.768665    0.008971
H        4.999233   -1.189703    0.018601
H        4.627722    1.272449    0.016261
H        2.277973    3.285659   -0.004606
N        0.490722    2.073415   -0.018026
N        1.409725    0.127771   -0.001889
C       -0.481939    3.157524    0.007779
H       -0.576115    3.560446    1.021358
H       -0.153231    3.951962   -0.667412
H       -1.443129    2.770645   -0.320458
S        0.160727   -2.243537   -0.005310
Pd      -1.445009   -0.393228   -0.007115
H       -3.176174   -1.344351    0.017109
C       -3.862666   -0.412880    0.031215
C       -3.074387    0.869956    0.005240
H       -4.442998   -0.563402    0.945423
H       -4.487860   -0.572419   -0.851527
H       -3.155125    1.482157    0.904143
H       -3.191214    1.459822   -0.905318

30
Pd-O-c_146, G=-1062.223117 a.u.
C       -2.397463    1.322125    0.030028
C       -1.664444   -0.999083   -0.232491
C       -2.965938   -1.380937   -0.355103
C       -4.028245   -0.421300   -0.263275
C       -3.752872    0.902993   -0.072593
C       -1.741862    2.519071    0.197816
C       -0.133055    0.924467    0.052905
H       -3.194871   -2.427154   -0.525169
H       -5.053576   -0.762468   -0.353882
H       -4.539220    1.646651   -0.004190
H       -2.129555    3.519557    0.306026
N       -0.390221    2.246983    0.207819
N       -1.374298    0.352273   -0.050921
C        0.634963    3.284096    0.350455
H        1.205869    3.373698   -0.575712
H        0.142058    4.232615    0.564903
H        1.302535    3.029972    1.174264
S       -0.264280   -2.102977   -0.326053
C       -0.332661   -2.922362    1.325594
H       -1.250672   -3.507646    1.399246
H        0.529580   -3.592666    1.364568
H       -0.271931   -2.186414    2.128070
Pd       1.475932   -0.277194   -0.117591
H        3.223324   -1.203083   -0.283216
C        3.891723   -0.261248   -0.209011
C        3.072927    0.984023   -0.030567
H        4.449345   -0.295828   -1.147783
H        4.533923   -0.496546    0.643036
H        3.083663    1.686645   -0.862947
H        3.158334    1.475339    0.937964

25
Pd-O-c_147, G=-1067.089017 a.u.
C        3.965793   -1.174296    0.000131
C        2.676899   -1.710366   -0.000016
C        1.457461   -1.032100   -0.000046
C        4.387909    0.160257    0.000181
C        1.210044    0.341894    0.000008
C        3.607165    1.312426    0.000030
C        2.212777    1.419874   -0.000094
H        4.761064   -1.915494    0.000200
H        2.612607   -2.794061   -0.000100
H        5.463291    0.314402    0.000321
H        4.145754    2.257689    0.000022
C        0.133198    2.259304   -0.000128
H       -0.731204    2.909084   -0.000140
C        1.468709    2.619626   -0.000152
H        1.869682    3.623772   -0.000159
N       -0.029523    0.902121   -0.000015
Cl       0.035852   -2.092876   -0.000186
Pd      -1.772559   -0.208763    0.000069
H       -3.512979   -0.996711    0.000168
C       -4.143248   -0.009130    0.000042
C       -3.242277    1.175930    0.000014
H       -4.741836   -0.125566    0.905978
H       -4.741627   -0.125674   -0.906020
H       -3.198180    1.769603    0.913093
H       -3.198282    1.769590   -0.913079

25
Pd-O-c_148, G=-1067.122781 a.u.
C        2.638836   -1.926193   -0.000019
C        1.441501   -1.247824    0.000016
C        1.375271    0.170306   -0.000001
C        2.622350    0.879170   -0.000025
C        3.848106    0.164553   -0.000058
C        3.856849   -1.210272   -0.000071
H        2.644138   -3.011052   -0.000009
C        2.584518    2.295017   -0.000025
H        4.777613    0.725639   -0.000074
H        4.792765   -1.758841   -0.000090
C        1.374710    2.948551    0.000059
C        0.194058    2.185888    0.000105
H        3.519153    2.848600   -0.000028
H        1.308176    4.030630    0.000105
H       -0.769010    2.680828    0.000215
N        0.178553    0.853738    0.000063
Cl      -0.044090   -2.206811    0.000117
Pd      -1.639016   -0.214299   -0.000050
H       -3.390547   -0.940545   -0.000021
C       -3.999359    0.065534   -0.000008
C       -3.067099    1.221679    0.000001
H       -4.598497   -0.040337    0.906837
H       -4.598466   -0.040298   -0.906880
H       -3.004691    1.812164    0.914529
H       -3.004684    1.812128   -0.914552

25
Pd-O-c_149, G=-706.728255 a.u.
C        3.847504   -1.402020    0.000345
C        2.536677   -1.878302   -0.000049
C        1.371112   -1.124147   -0.000246
C        4.327920   -0.083604    0.000504
C        1.187600    0.253802   -0.000045
C        3.609666    1.109174    0.000316
C        2.220167    1.288978    0.000019
H        4.611521   -2.175068    0.000498
H        2.388435   -2.954262   -0.000228
H        5.409557    0.017416    0.000758
H        4.199175    2.023533    0.000395
C        0.162211    2.191652   -0.000411
H       -0.682124    2.867749   -0.000645
C        1.510865    2.510948   -0.000294
H        1.939429    3.503601   -0.000340
N       -0.039559    0.840280   -0.000333
F        0.214532   -1.852171   -0.000542
Pd      -1.742267   -0.320258   -0.000073
H       -3.452704   -1.228607    0.000504
C       -4.131068   -0.283077    0.000504
C       -3.293579    0.952555    0.000577
H       -4.725263   -0.424928    0.905828
H       -4.725151   -0.424727   -0.904921
H       -3.283189    1.549293    0.912925
H       -3.283726    1.549696   -0.911515

25
Pd-O-c_150, G=-706.759744 a.u.
C        2.450159   -2.117769   -0.000028
C        1.317564   -1.350951   -0.000083
C        1.336783    0.060695    0.000006
C        2.616318    0.698825    0.000068
C        3.792673   -0.096396    0.000121
C        3.709995   -1.471137    0.000097
H        2.368591   -3.199440   -0.000094
C        2.636355    2.115850   -0.000015
H        4.758618    0.398998    0.000187
H        4.611056   -2.075146    0.000184
C        1.452296    2.818855   -0.000144
C        0.233936    2.113339   -0.000065
H        3.591099    2.633946    0.000008
H        1.435038    3.902908   -0.000303
H       -0.708868    2.647654   -0.000009
N        0.167211    0.784738    0.000028
F        0.089797   -1.967133   -0.000144
Pd      -1.608682   -0.324983   -0.000002
H       -3.339166   -1.167222    0.000166
C       -3.991011   -0.199020    0.000001
C       -3.113518    1.005696    0.000179
H       -4.587686   -0.326256    0.905826
H       -4.587252   -0.326180   -0.906118
H       -3.084961    1.601409    0.913326
H       -3.085036    1.601677   -0.912796

27
Pd-O-c_151, G=-662.809236 a.u.
C        2.338112    1.942250    0.000183
C        1.157790    1.072530   -0.000073
C        3.581312    1.390096    0.000272
C        1.440739   -0.353557    0.000008
C        2.769577   -0.912564    0.000002
C        3.826174   -0.051330    0.000095
C        2.552568   -2.352548   -0.000043
H        3.309666   -3.124295   -0.000027
C        1.199593   -2.526496   -0.000177
H        4.448083    2.043841    0.000496
H        4.855246   -0.400418    0.000098
H        0.631713   -3.446337   -0.000255
N        0.517115   -1.286373   -0.000081
H        2.227225    3.019143    0.000461
C       -0.568242    2.786689   -0.000121
H       -1.200014    2.940298   -0.881018
H       -1.191718    2.942707    0.886380
H        0.239931    3.520565   -0.004953
N       -0.104115    1.407407   -0.000403
Pd      -1.428053   -0.249320   -0.000061
H       -2.805438   -1.546812    0.000588
C       -3.737009   -0.819523    0.000631
C       -3.279363    0.593007   -0.000199
H       -4.257834   -1.136406    0.906670
H       -4.258518   -1.137264   -0.904715
H       -3.443068    1.168083    0.911407
H       -3.443371    1.167063   -0.912401

29
Pd-O-c_152, G=-701.737683 a.u.
C       -3.691188    1.351282   -0.000122
C       -2.381034    1.768484   -0.000069
C       -1.160272    1.000268   -0.000037
C       -4.279873    0.055563   -0.000078
C       -1.182199   -0.443602   -0.000073
C       -3.639462   -1.159948    0.000048
C       -2.245337   -1.399453    0.000086
H       -4.416404    2.164614   -0.000194
H       -5.367106    0.037516   -0.000162
H       -4.269418   -2.048635    0.000061
C       -0.247638   -2.448881    0.000043
H        0.567320   -3.159746   -0.000022
C       -1.609478   -2.677445    0.000166
H       -2.108239   -3.638080    0.000232
N        0.005113   -1.103455    0.000049
N        0.048226    1.551558   -0.000056
C        0.197792    2.997125    0.000279
H       -0.250296    3.467102   -0.888947
H       -0.251726    3.466835    0.888903
H        1.262305    3.242544    0.001146
H       -2.246056    2.844966   -0.000119
Pd       1.639274    0.095567   -0.000041
H        3.299064    1.040644   -0.000572
C        4.021820    0.115477    0.000030
C        3.243090   -1.161276   -0.000073
H        4.614698    0.294610    0.900672
H        4.615673    0.294373   -0.900023
H        3.306450   -1.762638    0.907296
H        3.306445   -1.762509   -0.907531

29
Pd-O-c_153, G=-701.753317 a.u.
C       -2.306133    2.030889    0.000308
C       -1.136922    1.235027   -0.000039
C       -1.346357   -0.200037   -0.000001
C       -2.658631   -0.771990   -0.000067
C       -3.786328    0.081532    0.000057
C       -3.583925    1.452839    0.000296
H       -2.216557    3.111134    0.000547
C       -2.740405   -2.187297   -0.000173
H       -4.784459   -0.345582    0.000032
H       -4.447562    2.114684    0.000499
C       -1.596318   -2.956751   -0.000113
C       -0.342361   -2.320702    0.000071
H       -3.721253   -2.656873   -0.000299
H       -1.642783   -4.041081   -0.000164
H        0.581434   -2.886216    0.000246
N       -0.233669   -0.992996    0.000113
N        0.136284    1.666959   -0.000447
C        0.373224    3.093901   -0.000154
H       -0.053236    3.592449    0.887671
H        1.449957    3.285417   -0.000873
H       -0.054464    3.592968   -0.887095
Pd       1.529451    0.085389   -0.000087
H        3.229793    0.890463   -0.000599
C        3.896274   -0.086235    0.000313
C        3.039342   -1.306047    0.000216
H        4.496126    0.062208    0.901696
H        4.497537    0.061623   -0.900230
H        3.061611   -1.908683    0.909192
H        3.062040   -1.908931   -0.908584

33
Pd-O-c_154, G=-741.400717 a.u.
C        3.783509   -1.204113   -0.001666
C        2.452003   -1.624387   -0.000967
C        1.273485   -0.867745   -0.000123
C        4.328537    0.086288   -0.001571
C        1.201257    0.527951    0.000277
C        3.659275    1.306226   -0.000682
C        2.279033    1.529434    0.000142
H        4.512510   -2.011014   -0.002300
H        2.319279   -2.702153   -0.001021
H        5.413817    0.138366   -0.002210
H        4.280951    2.199156   -0.000685
N        0.008448    1.182165    0.000984
C        0.262748    2.519648    0.001216
H       -0.553491    3.229588    0.001708
N       -0.018586   -1.573194    0.000819
C       -0.173749   -2.408677   -1.223804
H       -0.067580   -1.777895   -2.108734
H        0.563115   -3.221044   -1.267810
H       -1.173595   -2.848705   -1.217198
C       -0.173082   -2.404928    1.228170
H       -0.067277   -1.771261    2.111073
H       -1.172581   -2.845773    1.223078
H        0.564562   -3.216466    1.274535
C        1.625771    2.780005    0.000850
H        2.098143    3.752691    0.001003
Pd      -1.673288    0.024121   -0.000143
H       -3.351588   -0.865957   -0.001653
C       -4.049994    0.082053   -0.002353
C       -3.228604    1.324748   -0.000883
H       -4.642720   -0.079042    0.900669
H       -4.640279   -0.078389   -0.907083
H       -3.241934    1.922717    0.910312
H       -3.240262    1.923804   -0.911377

33
Pd-O-c_155, G=-741.438756 a.u.
C        2.371219   -1.898205   -0.000525
C        1.235385   -1.111938   -0.000082
C        1.370993    0.303346    0.000052
C        2.675767    0.888040   -0.000228
C        3.815121    0.043654   -0.000703
C        3.662888   -1.323629   -0.000867
H        2.281888   -2.980073   -0.000597
C        2.771619    2.302344   -0.000035
H        4.803420    0.493685   -0.000941
H        4.532327   -1.972942   -0.001229
C        1.628075    3.067546    0.000448
C        0.376536    2.422030    0.000669
H        3.753425    2.767415   -0.000258
H        1.666411    4.151098    0.000628
H       -0.541106    2.998333    0.001054
N        0.248095    1.099502    0.000447
N       -0.110413   -1.691082    0.000415
C       -0.339358   -2.512914   -1.222027
H        0.332808   -3.379647   -1.258991
H       -1.371325   -2.872274   -1.216775
H       -0.177772   -1.896995   -2.108897
C       -0.338899   -2.511353    1.224024
H       -1.370806   -2.870899    1.219556
H        0.333478   -3.377885    1.261899
H       -0.177145   -1.894251    2.110042
Pd      -1.540452    0.051545   -0.000046
H       -3.278139   -0.691971   -0.000646
C       -3.904102    0.309777   -0.001125
C       -2.987783    1.480954   -0.000445
H       -4.505512    0.191527    0.902751
H       -4.504185    0.191601   -0.905886
H       -2.953181    2.077472    0.911675
H       -2.952347    2.077902   -0.912249

23
Pd-O-c_156, G=-643.388008 a.u.
C       -2.312187   -2.076694   -0.000010
C       -1.130029   -1.200794    0.000035
C       -3.549943   -1.517243   -0.000070
C       -1.404918    0.224474    0.000030
C       -2.721179    0.792383    0.000025
C       -3.783100   -0.062508   -0.000023
C       -2.482479    2.234530   -0.000067
H       -3.227671    3.018386   -0.000062
C       -1.123923    2.391166   -0.000183
H       -4.426254   -2.158324   -0.000144
H       -4.810790    0.291009   -0.000112
H       -0.544518    3.303549   -0.000359
N       -0.462743    1.143908   -0.000038
H       -2.159148   -3.150414   -0.000015
O        0.050353   -1.611937    0.000088
Pd       1.483910    0.051661    0.000139
H        2.930960    1.218109    0.000027
C        3.823446    0.423676    0.000018
C        3.257261   -0.938512   -0.000585
H        4.356933    0.709704    0.908767
H        4.357385    0.710373   -0.908258
H        3.331017   -1.527185    0.913989
H        3.330930   -1.526355   -0.915703

25
Pd-O-c_157, G=-682.347483 a.u.
C        3.639568   -1.555675   -0.000016
C        2.321618   -1.948050   -0.000062
C        1.126317   -1.148720   -0.000025
C        4.240499   -0.265437    0.000078
C        1.163320    0.283816   -0.000049
C        3.624475    0.964845    0.000087
C        2.235786    1.233359    0.000012
H        4.354741   -2.377292   -0.000041
H        2.117427   -3.015928   -0.000119
H        5.327980   -0.261875    0.000138
H        4.274392    1.838818    0.000149
C        0.239831    2.287575   -0.000067
H       -0.566853    3.008437   -0.000125
C        1.607623    2.510224   -0.000000
H        2.107290    3.470320    0.000027
O       -0.012464   -1.735004   -0.000042
N       -0.026442    0.950080   -0.000109
Pd      -1.640293   -0.283456    0.000020
H       -3.279974   -1.302814    0.000110
C       -4.025349   -0.405776    0.000064
C       -3.281284    0.895346   -0.000027
H       -4.614788   -0.595803    0.900528
H       -4.614835   -0.595930   -0.900341
H       -3.360739    1.495777    0.907031
H       -3.360769    1.495683   -0.907144

25
Pd-O-c_158, G=-682.363596 a.u.
C        2.252287   -2.188538   -0.000046
C        1.096915   -1.387670    0.000030
C        1.312636    0.040710    0.000004
C        2.624902    0.612226    0.000032
C        3.745137   -0.249565    0.000031
C        3.536958   -1.620574   -0.000035
H        2.123982   -3.266585   -0.000100
C        2.706684    2.027928    0.000044
H        4.746519    0.170407    0.000072
H        4.397308   -2.286173   -0.000065
C        1.560969    2.794291    0.000002
C        0.304076    2.157078   -0.000053
H        3.686186    2.500396    0.000083
H        1.605322    3.878562    0.000015
H       -0.618382    2.726035   -0.000120
N        0.192723    0.833210   -0.000055
O       -0.113529   -1.865019    0.000011
Pd      -1.534436   -0.292659    0.000008
H       -3.215453   -1.192439   -0.000113
C       -3.914685   -0.251160    0.000045
C       -3.102542    1.004501   -0.000040
H       -4.511026   -0.415415    0.900903
H       -4.511303   -0.415376   -0.900640
H       -3.149960    1.607673    0.908006
H       -3.149971    1.607529   -0.908185

29
Pd-O-c_159, G=-721.990424 a.u.
C       -3.822281    1.208147    0.000194
C       -2.512947    1.689040   -0.000038
C       -1.312353    0.967644   -0.000146
C       -4.322634   -0.101011    0.000343
C       -1.180613   -0.433844   -0.000096
C       -3.607149   -1.291543    0.000253
C       -2.217231   -1.460710    0.000006
H       -4.580591    1.987494    0.000268
H       -5.405130   -0.190894    0.000520
H       -4.191771   -2.209089    0.000345
O       -0.104959    1.615325   -0.000298
N        0.035274   -1.040337   -0.000308
C       -0.171925   -2.391516   -0.000338
H        0.668737   -3.071810   -0.000539
C       -1.520949   -2.693695   -0.000234
H       -1.964676   -3.679685   -0.000271
C       -0.034601    3.058749   -0.000209
H       -0.503211    3.462833    0.900965
H        1.028426    3.293429   -0.000248
H       -0.503291    3.462941   -0.901292
H       -2.427759    2.768856   -0.000138
Pd       1.719116    0.123288    0.000060
H        3.421489    1.028832    0.000399
C        4.105403    0.082971    0.000229
C        3.269268   -1.153867    0.000207
H        4.699776    0.228956    0.904721
H        4.699546    0.229048   -0.904396
H        3.269904   -1.752287    0.911398
H        3.270061   -1.752304   -0.910973

29
Pd-O-c_160, G=-721.975314 a.u.
C        3.894168   -0.676961    0.000565
C        2.552381   -1.164118    0.000103
C        1.360990   -0.442717   -0.000255
C        4.278363    0.631966    0.000666
C        1.014997    0.956935   -0.000224
C        3.440532    1.791591    0.000304
C        2.078823    1.941288   -0.000049
H        4.672496   -1.435286    0.000856
H        5.346278    0.830764    0.001045
H        3.989293    2.730799    0.000368
O        0.311967   -1.331341   -0.000668
N       -0.265272    1.295223   -0.000427
H        1.740266    2.969740   -0.000170
C       -0.646160    2.710406   -0.000630
H       -1.730601    2.790291   -0.001542
H       -0.270667    3.226276    0.892200
H       -0.269275    3.226440   -0.892775
C        0.828067   -2.607800   -0.000559
C        2.177305   -2.557678   -0.000097
H        2.854224   -3.400435    0.000079
H        0.101545   -3.405354   -0.000897
Pd      -1.700305   -0.207432   -0.000052
H       -3.199984   -1.427001    0.000489
C       -4.053901   -0.632810    0.000888
C       -3.470242    0.740808    0.000567
H       -4.608172   -0.890646    0.905935
H       -4.609022   -0.890690   -0.903629
H       -3.586226    1.327938    0.912162
H       -3.586867    1.327759   -0.911064

29
Pd-O-c_161, G=-722.023743 a.u.
C       -2.438881    1.939684    0.000036
C       -1.280939    1.191247   -0.000169
C       -1.344597   -0.233221   -0.000052
C       -2.624838   -0.866615    0.000127
C       -3.800458   -0.071722    0.000346
C       -3.701481    1.298791    0.000323
H       -2.400762    3.022053   -0.000012
C       -2.657309   -2.283148   -0.000003
H       -4.768773   -0.562069    0.000516
H       -4.596431    1.912409    0.000534
C       -1.481893   -2.999693   -0.000279
C       -0.259382   -2.303945   -0.000288
H       -3.617957   -2.790311    0.000124
H       -1.475388   -4.083917   -0.000503
H        0.680708   -2.842548   -0.000327
N       -0.187109   -0.975566   -0.000142
C        0.134064    3.163384   -0.000175
H       -0.319795    3.588133    0.899778
H        1.206384    3.352333   -0.000414
H       -0.320179    3.588492   -0.899761
O       -0.011790    1.729272   -0.000460
Pd       1.587928    0.116427    0.000018
H        3.326596    0.918363    0.000093
C        3.965088   -0.063652    0.000267
C        3.065131   -1.251168    0.000291
H        4.564056    0.056468    0.905482
H        4.564176    0.056260   -0.904899
H        3.034726   -1.847986    0.912601
H        3.035029   -1.848199   -0.911892

27
Pd-O-c_162, G=-949.427277 a.u.
C        2.666678    1.715737   -0.000044
C        1.418721    0.987255    0.000155
C        3.855697    1.037775   -0.000316
C        1.510311   -0.454051    0.000233
C        2.774353   -1.150816   -0.000099
C        3.926411   -0.406401   -0.000403
C        2.420649   -2.553913   -0.000026
H        3.097213   -3.397033   -0.000120
C        1.052635   -2.594647    0.000219
H        4.786782    1.595466   -0.000505
H        4.905252   -0.878766   -0.000656
H        0.404225   -3.460150    0.000379
N        0.492407   -1.307089    0.000442
H        2.661461    2.800275   -0.000029
C       -0.369369    3.368167    0.000162
H        0.604302    3.864018    0.000210
H       -0.934164    3.675695   -0.886802
H       -0.934136    3.675488    0.887218
P       -0.192330    1.545204   -0.000035
Pd      -1.488330   -0.328764    0.000133
H       -2.914800   -1.755247    0.000262
C       -3.828116   -1.045677   -0.000711
C       -3.402811    0.389672   -0.000195
H       -4.362661   -1.349949    0.902402
H       -4.360951   -1.349795   -0.904866
H       -3.601204    0.957748    0.908646
H       -3.600994    0.958362   -0.908686

33
Pd-O-c_163, G=-1028.041463 a.u.
C       -3.947344    0.902086   -0.000770
C       -2.644459    1.408294   -0.000627
C       -1.417394    0.731686   -0.000311
C       -4.397404   -0.423683   -0.000581
C       -1.241212   -0.656815   -0.000012
C       -3.644318   -1.594924   -0.000154
C       -2.253011   -1.730262    0.000134
H       -4.731185    1.656153   -0.001046
H       -2.588233    2.494222   -0.000756
H       -5.476217   -0.554503   -0.000751
H       -4.205748   -2.527071   -0.000003
N       -0.004529   -1.240467    0.000229
C       -0.183290   -2.591376    0.000638
H        0.672813   -3.252326    0.000921
C        0.016541    2.832232   -1.451998
H       -0.010910    2.245192   -2.374285
H       -0.878264    3.460316   -1.396206
H        0.897712    3.481229   -1.484846
C        0.017347    2.828680    1.455109
H       -0.008635    2.239347    2.375970
H        0.898068    3.478266    1.488574
H       -0.878024    3.456179    1.401849
C       -1.526254   -2.937654    0.000613
H       -1.936344   -3.938240    0.000856
P        0.175306    1.703539    0.000106
Pd       1.742498   -0.118230   -0.000384
H        3.435404    0.604875   -0.000642
C        4.085320   -0.408464   -0.000887
C        3.202566   -1.590842   -0.000021
H        4.677705   -0.265395    0.905026
H        4.676535   -0.265925   -0.907635
H        3.150260   -2.178122    0.915588
H        3.149748   -2.179172   -0.914922

33
Pd-O-c_164, G=-1028.078533 a.u.
C        2.588893    1.683404    0.001235
C        1.396488    0.978544    0.000444
C        1.432124   -0.447675    0.000149
C        2.698774   -1.115012    0.000304
C        3.892061   -0.346527    0.001113
C        3.840452    1.028017    0.001633
H        2.573529    2.770081    0.001524
C        2.720649   -2.531369   -0.000307
H        4.846078   -0.865976    0.001322
H        4.754184    1.613539    0.002269
C        1.536727   -3.229728   -0.001147
C        0.326420   -2.511686   -0.001253
H        3.676146   -3.048566   -0.000195
H        1.510462   -4.313657   -0.001765
H       -0.617053   -3.042657   -0.001919
N        0.259568   -1.182356   -0.000552
C       -0.224074    2.931157   -1.455018
H       -0.143667    2.347772   -2.376389
H       -1.162435    3.494304   -1.482968
H        0.609207    3.639510   -1.404260
P       -0.247005    1.796943   -0.000424
C       -0.223925    2.935294    1.450868
H        0.608966    3.643929    1.397716
H       -1.162526    3.498097    1.477529
H       -0.142898    2.354659    2.373922
Pd      -1.605261   -0.167573    0.000254
H       -3.324336    0.440354    0.001240
C       -3.922766   -0.613184    0.001896
C       -2.976289   -1.739096    0.000815
H       -4.520039   -0.496632   -0.904538
H       -4.518053   -0.496828    0.909657
H       -2.886006   -2.319665   -0.916475
H       -2.884676   -2.320401    0.917493

23
Pd-O-c_165, G=-966.376860 a.u.
C       -2.575500   -1.886725    0.000177
C       -1.333080   -1.123731    0.000029
C       -3.775042   -1.237770    0.000219
C       -1.464935    0.296291    0.000082
C       -2.730727    0.968549    0.000117
C       -3.874075    0.216440    0.000184
C       -2.392664    2.383203   -0.000060
H       -3.079515    3.218900   -0.000125
C       -1.017992    2.441161   -0.000200
H       -4.696239   -1.811526    0.000326
H       -4.860813    0.671980    0.000179
H       -0.380863    3.314521   -0.000329
N       -0.454649    1.167966   -0.000100
H       -2.522976   -2.970237    0.000238
S        0.183675   -1.845453   -0.000208
Pd       1.494306    0.132556   -0.000128
H        2.990203    1.442620    0.000427
C        3.865707    0.677844    0.000692
C        3.342238   -0.719934    0.000021
H        4.412994    0.951645    0.905817
H        4.413902    0.952173   -0.903730
H        3.482534   -1.304470    0.909783
H        3.482872   -1.303672   -0.910206

25
Pd-O-c_166, G=-1005.325956 a.u.
C       -3.868036   -1.270684    0.000054
C       -2.576310   -1.760778    0.000057
C       -1.326485   -1.077663   -0.000039
C       -4.357412    0.056810   -0.000021
C       -1.212075    0.337911   -0.000011
C       -3.629179    1.227172   -0.000029
C       -2.227396    1.372538    0.000014
H       -4.640876   -2.037709    0.000109
H       -2.485844   -2.843969    0.000129
H       -5.440051    0.159054   -0.000069
H       -4.196060    2.156972   -0.000080
C       -0.173537    2.287492    0.000004
H        0.677858    2.954392    0.000005
C       -1.521486    2.602491   -0.000007
H       -1.958717    3.592307   -0.000025
N        0.013189    0.937066    0.000063
S        0.108128   -2.049220   -0.000041
Pd       1.706853   -0.199929   -0.000007
H        3.389731   -1.028678    0.000038
C        4.069236   -0.058334    0.000034
C        3.236923    1.175526    0.000002
H        4.665618   -0.215205   -0.901942
H        4.665586   -0.215179    0.902036
H        3.249879    1.773962   -0.910660
H        3.249824    1.773982    0.910652

25
Pd-O-c_167, G=-1005.348490 a.u.
C       -2.545574   -1.981241   -0.000058
C       -1.327746   -1.299435    0.000003
C       -1.379628    0.133484    0.000004
C       -2.642276    0.817035   -0.000023
C       -3.843813    0.068746   -0.000080
C       -3.781894   -1.309940   -0.000104
H       -2.527098   -3.066947   -0.000077
C       -2.633001    2.232756   -0.000009
H       -4.794931    0.593393   -0.000100
H       -4.698595   -1.893950   -0.000144
C       -1.439443    2.916679    0.000015
C       -0.238657    2.183298    0.000056
H       -3.580833    2.765586   -0.000027
H       -1.400982    4.000917    0.000026
H        0.718438    2.689603    0.000086
N       -0.205276    0.853609    0.000044
S        0.195587   -2.167613    0.000071
Pd       1.589320   -0.201684    0.000067
H        3.273940   -0.952177    0.000169
C        3.932119    0.045635   -0.000327
C        3.070528    1.252569   -0.000020
H        4.528309   -0.104186   -0.903389
H        4.529349   -0.103998    0.902090
H        3.063588    1.849235   -0.912330
H        3.063927    1.849027    0.912427

29
Pd-O-c_168, G=-1044.977314 a.u.
C        3.928302    1.053253   -0.228130
C        2.626045    1.551979   -0.304858
C        1.406542    0.870958   -0.201383
C        4.382338   -0.259702   -0.054075
C        1.219864   -0.503976   -0.023491
C        3.631116   -1.423185    0.087439
C        2.239935   -1.560872    0.100011
H        4.708310    1.803458   -0.334037
H        2.552214    2.621740   -0.481352
H        5.461343   -0.386251   -0.034940
H        4.193301   -2.347337    0.204647
C        0.174936   -2.426381    0.228087
H       -0.678220   -3.084663    0.320390
C        1.518616   -2.762856    0.257036
H        1.935823   -3.752721    0.381006
N       -0.009815   -1.084672    0.063451
S       -0.090115    1.878129   -0.392703
C       -0.037340    2.900728    1.137289
H       -0.929941    3.530167    1.106982
H       -0.054510    2.268787    2.026113
H        0.849913    3.536532    1.127778
Pd      -1.739529    0.030762   -0.089493
H       -3.455478    0.792026   -0.200277
C       -4.099091   -0.196420   -0.092639
C       -3.211381   -1.375381    0.062610
H       -4.679870   -0.174786   -1.017070
H       -4.709964    0.039321    0.781279
H       -3.158226   -2.072782   -0.772853
H       -3.185094   -1.854765    1.040737

29
Pd-O-c_169, G=-1045.013573 a.u.
C       -2.577667   -1.792468   -0.390311
C       -1.386304   -1.108855   -0.229198
C       -1.391841    0.303011   -0.038557
C       -2.653149    0.979622    0.014414
C       -3.854998    0.239039   -0.133578
C       -3.819364   -1.120927   -0.335139
H       -2.558451   -2.864096   -0.565536
C       -2.657139    2.381987    0.213914
H       -4.801890    0.769333   -0.091580
H       -4.737889   -1.684998   -0.459429
C       -1.466032    3.056135    0.347755
C       -0.264467    2.328945    0.273168
H       -3.606141    2.908975    0.257984
H       -1.429096    4.128521    0.502997
H        0.685705    2.839999    0.366242
N       -0.215007    1.011591    0.086086
S        0.161630   -2.019624   -0.306692
C        0.194615   -2.830604    1.347821
H       -0.641047   -3.529213    1.421279
H        1.134963   -3.384809    1.400462
H        0.149772   -2.089567    2.147008
Pd       1.606787   -0.024540   -0.108331
H        3.342329   -0.689225   -0.280391
C        3.946884    0.332550   -0.207687
C        3.011523    1.465497   -0.026249
H        4.487660    0.323274   -1.156249
H        4.601420    0.129666    0.642517
H        2.887298    2.149602   -0.865544
H        2.999787    1.950644    0.949830

23
Pd-O-c_170, G=-1028.620231 a.u.
C        2.954937   -1.499308   -0.000044
C        1.650317   -1.042741    0.000022
C        1.356381    0.318393    0.000113
C        2.415744    1.279892    0.000098
C        3.745554    0.819543    0.000006
C        4.000376   -0.547588   -0.000047
H        4.571668    1.526243   -0.000014
H        5.025992   -0.905825   -0.000104
C        0.404679    2.300692   -0.000077
H       -0.411758    3.011009   -0.000093
N        0.141682    0.948430   -0.000025
C        1.762284    2.553331   -0.000019
H        2.231786    3.528200   -0.000026
H        3.170984   -2.562306   -0.000092
Cl       0.259007   -2.170854   -0.000056
Pd      -1.521099   -0.197850    0.000058
H       -3.348150   -0.979775    0.000104
C       -3.928513    0.019014   -0.000039
C       -2.977094    1.181485   -0.000134
H       -4.542184   -0.057529    0.901091
H       -4.542005   -0.057745   -0.901282
H       -2.944362    1.784142    0.907639
H       -2.944323    1.783910   -0.908057

23
Pd-O-c_171, G=-668.251394 a.u.
C        2.791540   -1.735961   -0.000130
C        1.531944   -1.183514    0.000099
C        1.336031    0.190475    0.000164
C        2.446257    1.082637   -0.000026
C        3.744450    0.528635   -0.000255
C        3.901111   -0.852588   -0.000318
H        4.619361    1.173747   -0.000371
H        4.900062   -1.279540   -0.000514
C        0.490404    2.218240    0.000203
H       -0.284131    2.974242    0.000328
N        0.154564    0.883837    0.000336
C        1.863118    2.391216    0.000006
H        2.384274    3.339536   -0.000035
H        2.923084   -2.812676   -0.000170
F        0.381744   -1.968707    0.000248
Pd      -1.475061   -0.292131    0.000096
H       -3.276703   -1.198402   -0.000107
C       -3.904039   -0.236305   -0.000388
C       -3.012101    0.977641   -0.000382
H       -4.515269   -0.338087    0.900006
H       -4.514880   -0.338383   -0.901013
H       -3.016682    1.583273    0.906262
H       -3.016255    1.582977   -0.907225

31
Pd-O-c_172, G=-702.911060 a.u.
C        2.408718    1.752877   -0.000576
C        1.281516    0.938074   -0.000170
C        1.448233   -0.443977    0.000080
C        2.734841   -1.063600   -0.000074
C        3.865573   -0.224698   -0.000474
C        3.691888    1.157700   -0.000721
H        2.323254    2.836307   -0.000729
H        4.869721   -0.642798   -0.000631
H        4.564121    1.806288   -0.001044
C        1.073808   -2.589326    0.000358
H        0.489423   -3.502615    0.000562
C       -0.387917    2.236890    1.219409
H       -1.435536    2.547189    1.224692
H       -0.181152    1.628501    2.100968
H        0.252925    3.127984    1.240290
N        0.444602   -1.369090    0.000429
N       -0.116990    1.427850    0.000320
C       -0.388398    2.238815   -1.217295
H       -1.436022    2.549103   -1.221616
H        0.252369    3.129983   -1.237050
H       -0.182029    1.631863   -2.099941
C        2.456532   -2.466375    0.000124
H        3.171668   -3.278880    0.000032
Pd      -1.395708   -0.342956   -0.000082
H       -2.704523   -1.680915   -0.000685
C       -3.672085   -0.996149   -0.000503
C       -3.291873    0.442752   -0.000784
H       -4.180688   -1.344545    0.901704
H       -4.181131   -1.344911   -0.902325
H       -3.519279    1.002326    0.907836
H       -3.518840    1.001879   -0.909790

25
Pd-O-c_173, G=-682.347481 a.u.
C        3.639264   -1.556132   -0.000113
C        2.321211   -1.948240   -0.000161
C        1.126152   -1.148647    0.000000
C        4.240385   -0.266012    0.000074
C        1.163347    0.283870   -0.000066
C        3.624599    0.964409    0.000137
C        2.235992    1.233243    0.000042
H        4.354279   -2.377885   -0.000217
H        2.116793   -3.016068   -0.000294
H        5.327867   -0.262591    0.000157
H        4.274744    1.838212    0.000265
C        0.240255    2.287897   -0.000092
H       -0.566287    3.008911   -0.000158
C        1.608079    2.510231    0.000033
H        2.107925    3.470234    0.000095
O       -0.012840   -1.734705    0.000028
N       -0.026275    0.950450   -0.000209
Pd      -1.640199   -0.283114    0.000086
H       -3.279449   -1.303334    0.000181
C       -4.025256   -0.406634    0.000012
C       -3.281929    0.894998   -0.000215
H       -4.614598   -0.596909    0.900485
H       -4.614538   -0.597232   -0.900434
H       -3.361793    1.495440    0.906771
H       -3.361715    1.495065   -0.907458

27
Pd-O-c_174, G=-683.505775 a.u.
C       -2.776497    1.483066    0.000226
C       -1.493261    0.962423   -0.000163
C       -1.315508   -0.422328   -0.000256
C       -2.407912   -1.329692    0.000183
C       -3.714272   -0.792005    0.000560
C       -3.877599    0.585989    0.000545
H       -4.583946   -1.444355    0.000845
H       -4.879663    1.006766    0.000865
C       -0.435777   -2.436668   -0.000572
H        0.350563   -3.180538   -0.000885
N       -0.123768   -1.097592   -0.000757
O       -0.294865    1.684590   -0.000278
C       -1.806838   -2.630073   -0.000048
H       -2.314151   -3.586075   -0.000018
C       -0.374075    3.105662   -0.000413
H        0.653099    3.473699   -0.000637
H       -0.895332    3.464111   -0.895830
H       -0.894991    3.464325    0.895119
H       -2.957187    2.552455    0.000330
Pd       1.477487    0.120401   -0.000053
H        3.252593    1.047711    0.000614
C        3.901594    0.095470    0.000827
C        3.032890   -1.134486    0.000307
H        4.510229    0.213281    0.901184
H        4.510914    0.213467   -0.899051
H        3.055917   -1.740791    0.906315
H        3.056379   -1.740233   -0.906072

27
Pd-O-c_175, G=-683.489330 a.u.
C        2.822549   -0.791746    0.057775
C        1.524074   -0.315175   -0.087981
C        1.106310    1.028892   -0.095430
C        2.180325    1.933432    0.089344
C        3.508875    1.485962    0.225304
C        3.867746    0.141082    0.213517
H        1.982118    2.998964    0.118335
H        4.285199    2.236955    0.353045
H        4.899832   -0.172686    0.330656
C       -0.622755    2.709814   -0.172388
H       -1.676458    2.810887   -0.439255
H       -0.486121    3.110632    0.847477
H       -0.048862    3.352065   -0.858936
C        1.386319   -2.523608   -0.125588
H        0.829832   -3.444932   -0.203379
N       -0.213712    1.327369   -0.307238
O        0.629152   -1.367545   -0.197873
C        2.701079   -2.236122    0.022974
H        3.499515   -2.961472    0.102466
Pd      -1.448883   -0.266503   -0.041548
H       -3.017784   -1.593682    0.160788
C       -3.829661   -0.802087    0.302108
C       -3.237243    0.585487    0.228342
H       -4.261945   -1.047880    1.276044
H       -4.540052   -1.023136   -0.499923
H       -3.272633    1.167715    1.150321
H       -3.526948    1.178917   -0.640661

31
Pd-O-c_176, G=-989.570547 a.u.
C        2.627948    1.643622    0.000386
C        1.453165    0.884734    0.000045
C        1.559677   -0.516381   -0.000134
C        2.824727   -1.187619    0.000062
C        3.985835   -0.396671    0.000414
C        3.879222    0.996212    0.000564
H        2.589197    2.730816    0.000548
H        4.970416   -0.859688    0.000570
H        4.783022    1.600126    0.000849
C        1.117365   -2.652964   -0.000433
H        0.502122   -3.545821   -0.000688
C       -0.500416    2.574228    1.447858
H       -1.525127    2.958650    1.460274
H       -0.323336    2.009179    2.366580
H        0.200016    3.415713    1.406200
N        0.525510   -1.411535   -0.000392
C       -0.500413    2.573102   -1.449128
H       -1.525185    2.957350   -1.461951
H        0.199895    3.414721   -1.408079
H       -0.323164    2.007335   -2.367376
C        2.501527   -2.579993   -0.000150
H        3.189264   -3.415769   -0.000126
P       -0.259273    1.458524   -0.000191
Pd      -1.407539   -0.503881    0.000051
H       -2.893397   -1.982183    0.000386
C       -3.782932   -1.265601    0.000462
C       -3.335130    0.180588    0.000646
H       -4.338766   -1.554413    0.897402
H       -4.338752   -1.554149   -0.896567
H       -3.595919    0.739810    0.901299
H       -3.596425    0.740191   -0.899624

25
Pd-O-c_177, G=-1005.325956 a.u.
C       -3.868052   -1.270677    0.000049
C       -2.576324   -1.760772    0.000084
C       -1.326506   -1.077653    0.000011
C       -4.357418    0.056819   -0.000052
C       -1.212080    0.337914    0.000022
C       -3.629180    1.227178   -0.000058
C       -2.227400    1.372548    0.000011
H       -4.640896   -2.037699    0.000101
H       -2.485855   -2.843961    0.000156
H       -5.440056    0.159074   -0.000124
H       -4.196065    2.156977   -0.000131
C       -0.173538    2.287487    0.000021
H        0.677852    2.954394    0.000028
C       -1.521486    2.602497    0.000011
H       -1.958704    3.592318   -0.000006
N        0.013185    0.937064    0.000075
S        0.108107   -2.049240   -0.000052
Pd       1.706869   -0.199928   -0.000011
H        3.389614   -1.028691    0.000054
C        4.069208   -0.058349    0.000032
C        3.236981    1.175553   -0.000016
H        4.665548   -0.215304   -0.901955
H        4.665521   -0.215251    0.902047
H        3.249931    1.773956   -0.910694
H        3.249871    1.773992    0.910640

27
Pd-O-c_178, G=-1006.502913 a.u.
C        2.908329    1.316869   -0.395883
C        1.595441    0.876857   -0.247600
C        1.356516   -0.481605   -0.010814
C        2.422181   -1.428448    0.096085
C        3.740473   -0.958614   -0.038786
C        3.969834    0.394772   -0.281209
H        4.580888   -1.644672    0.038630
H        4.989398    0.753721   -0.393431
C        0.423105   -2.441096    0.342666
H       -0.386311   -3.144752    0.488353
N        0.149396   -1.105950    0.144885
C        1.783041   -2.688370    0.328029
H        2.259678   -3.649697    0.468660
H        3.115491    2.363488   -0.601344
S        0.158660    1.946040   -0.375791
C        0.159570    2.762623    1.274101
H       -0.738766    3.383349    1.333236
H        0.150592    2.012872    2.066964
H        1.045794    3.394826    1.361900
Pd      -1.506184    0.034390   -0.106367
H       -3.290368    0.794925   -0.306136
C       -3.897311   -0.192560   -0.179815
C       -2.977866   -1.352401    0.046690
H       -4.463869   -0.237503   -1.113397
H       -4.550766    0.041108    0.664719
H       -2.912622   -2.087365   -0.755300
H       -2.998857   -1.805404    1.037728

31
Pd-O-c_179, G=-723.167060 a.u.
C        2.815752   -0.966792    0.000079
C        1.526547   -0.420150    0.000026
C        1.241134    0.937227   -0.000088
C        2.346048    1.793559   -0.000166
C        3.655000    1.279391   -0.000106
C        3.909816   -0.090762    0.000024
H        2.205728    2.869659   -0.000215
H        4.486194    1.977110   -0.000149
H        4.928210   -0.465188    0.000049
C       -0.433200    2.214787   -1.225193
H       -1.479715    2.523926   -1.220084
H        0.201567    3.107891   -1.242149
H       -0.231343    1.613031   -2.112416
C        1.293193   -2.626181   -0.000148
H        0.681917   -3.514938   -0.000265
N       -0.158101    1.399050   -0.000003
C       -0.432922    2.214903    1.225184
H        0.201987    3.107905    1.241946
H       -1.479408    2.524151    1.220214
H       -0.231001    1.613170    2.112407
O        0.583329   -1.421757    0.000071
C        2.624287   -2.402941    0.000007
H        3.391669   -3.164389   -0.000009
Pd      -1.451748   -0.355528    0.000101
H       -2.818132   -1.708144   -0.000302
C       -3.751179   -1.003201   -0.000259
C       -3.312514    0.420751    0.000040
H       -4.273843   -1.319432    0.905206
H       -4.273594   -1.319025   -0.906014
H       -3.490847    0.992724    0.911322
H       -3.490673    0.992980   -0.911116

25
Pd-O-c_180, G=-702.564221 a.u.
C        3.602912   -1.687167    0.000054
C        2.266147   -1.995274   -0.000115
C        1.114339   -1.126914   -0.000159
C        4.284014   -0.430048    0.000236
C        1.284467    0.299450   -0.000102
C        3.754628    0.832925    0.000196
C        2.370689    1.169843    0.000002
H        4.265573   -2.549546    0.000036
H        1.992524   -3.047001   -0.000225
H        5.368521   -0.496235    0.000414
H        4.447755    1.669792    0.000338
C        0.469724    2.375729   -0.000172
H       -0.351131    3.075866   -0.000267
C        1.814798    2.502359   -0.000043
H        2.371571    3.429139    0.000004
O       -0.048915   -1.627950   -0.000130
O        0.117433    1.042335   -0.000166
Pd      -1.736121   -0.256310   -0.000007
H       -3.228702   -1.297863    0.000058
C       -4.081254   -0.448942    0.000182
C       -3.437542    0.873139    0.000171
H       -4.624331   -0.711914    0.910002
H       -4.624513   -0.711838   -0.909550
H       -3.480594    1.462062    0.916960
H       -3.480774    1.462132   -0.916566

23
Pd-O-c_181, G=-664.079503 a.u.
C        0.866832    2.343016    0.000284
C        2.219256    2.290216    0.000080
C        2.607699    0.890602   -0.000064
C        1.410901    0.184251    0.000059
C        3.803827    0.148685   -0.000263
C        1.220495   -1.206046    0.000147
C        2.444076   -1.913965    0.000049
C        3.681463   -1.242779   -0.000122
H        4.775776    0.631175   -0.000377
H        0.148527    3.147645    0.000330
H        2.875439    3.150468    0.000066
H        4.586945   -1.845424   -0.000225
O        0.325554    1.061908    0.000302
O        0.014649   -1.732582    0.000322
H        2.409054   -2.999505    0.000119
Pd      -1.462174   -0.220032   -0.000134
H       -2.985832   -1.222187   -0.000808
C       -3.808304   -0.347442    0.000384
C       -3.136624    0.968726   -0.000381
H       -4.366673   -0.594200    0.905842
H       -4.369056   -0.594471   -0.903540
H       -3.196605    1.561293    0.912834
H       -3.196938    1.560476   -0.914114

23
Pd-O-c_182, G=-1048.847167 a.u.
C       -1.060626    2.446310    0.000153
C       -2.407312    2.378193    0.000045
C       -2.765888    0.973951   -0.000044
C       -1.546895    0.284138    0.000043
C       -3.958107    0.234805   -0.000157
C       -1.472039   -1.097374    0.000019
C       -2.647330   -1.836139   -0.000066
C       -3.880358   -1.156295   -0.000176
H       -4.921739    0.733251   -0.000241
H       -0.350236    3.257815    0.000241
H       -3.081914    3.223036    0.000024
H       -4.792039   -1.744642   -0.000268
O       -0.490416    1.164388    0.000145
H       -2.615083   -2.920203   -0.000080
Cl       0.123414   -1.887546    0.000189
Pd       1.586770    0.127987   -0.000014
H        2.977315    1.427842   -0.000397
C        3.908707    0.706637   -0.000178
C        3.437525   -0.696201   -0.000081
H        4.428560    1.016688    0.908969
H        4.428799    1.016538   -0.909243
H        3.557096   -1.276285    0.915656
H        3.557014   -1.276403   -0.915755

23
Pd-O-c_183, G=-688.473843 a.u.
C       -1.151473    2.380924   -0.000186
C       -2.490774    2.215210    0.000182
C       -2.751758    0.788077    0.000080
C       -1.486695    0.195337   -0.000425
C       -3.880377   -0.048421    0.000574
C       -1.307996   -1.172797   -0.000241
C       -2.403046   -2.011921    0.000174
C       -3.688270   -1.429073    0.000569
H       -4.882363    0.367144    0.000960
H       -0.501660    3.241728   -0.000470
H       -3.221899    3.011710    0.000473
H       -4.550460   -2.087620    0.000886
O       -0.489495    1.142748   -0.000593
H       -2.269345   -3.088073    0.000229
F       -0.004767   -1.655610   -0.000478
Pd       1.567412    0.051156   -0.000222
H        3.031235    1.210115    0.000429
C        3.919687    0.417618    0.001475
C        3.335964   -0.934629   -0.000047
H        4.452095    0.696184    0.913411
H        4.454758    0.697333   -0.908566
H        3.386408   -1.523339    0.917233
H        3.387550   -1.521823   -0.918238

27
Pd-O-c_184, G=-703.741551 a.u.
C        1.188391   -2.540071   -0.000440
C        2.526148   -2.360531   -0.000112
C        2.770121   -0.931178    0.000121
C        1.503601   -0.347150   -0.000202
C        3.894385   -0.088487    0.000530
C        1.271475    1.021701   -0.000118
C        2.386704    1.852831    0.000333
C        3.679436    1.285439    0.000634
H        4.900541   -0.493502    0.000789
H        0.548038   -3.407994   -0.000690
H        3.266532   -3.148332    0.000021
H        4.530731    1.958450    0.000967
O        0.517933   -1.310974   -0.000515
O       -0.062812    1.427458   -0.000494
H        2.282325    2.931123    0.000433
C       -0.333450    2.847485   -0.000614
H        0.087714    3.302861    0.899585
H        0.088634    3.302837   -0.900393
H       -1.416531    2.951410   -0.001160
Pd      -1.516517   -0.235297   -0.000064
H       -2.889891   -1.491437    0.000203
C       -3.825751   -0.759059    0.000892
C       -3.340758    0.636035    0.000343
H       -4.341349   -1.073189    0.910679
H       -4.342658   -1.073505   -0.908055
H       -3.458201    1.215734    0.916860
H       -3.458856    1.215234   -0.916409

29
Pd-O-c_185, G=-1008.561148 a.u.
C       -3.864751    1.168646    0.305783
C       -2.570470    1.609911    0.178931
C       -1.350168    0.892447   -0.074715
C       -4.422871   -0.145912    0.218733
C       -1.359153   -0.537555   -0.085293
C       -3.766355   -1.332835    0.057040
C       -2.353719   -1.515478   -0.049639
H       -4.595953    1.953455    0.485128
H       -2.450627    2.685421    0.265657
H       -5.504828   -0.196895    0.305050
H       -4.362779   -2.240847    0.029807
C       -0.359732   -2.545875   -0.168162
H        0.521189   -3.165907   -0.217451
C       -1.685031   -2.791202   -0.115065
H       -2.159796   -3.762461   -0.113219
O       -0.130264   -1.183426   -0.149265
P        0.161251    1.697488   -0.458318
C        0.016951    3.468349    0.071152
H        0.997307    3.927488   -0.085100
H       -0.705686    4.015220   -0.542225
H       -0.246985    3.567580    1.128811
Pd       1.808271   -0.001081   -0.010269
H        3.353373    0.807403    0.186344
C        4.122609   -0.159071    0.336830
C        3.364564   -1.398377    0.274831
H        4.540386    0.104605    1.309934
H        4.804107    0.033680   -0.493470
H        3.176632   -1.940002    1.200558
H        3.445291   -2.012195   -0.621115

31
Pd-O-c_186, G=-1009.804578 a.u.
C       -2.559248   -1.538289    0.000016
C       -1.478635   -0.649891   -0.000033
C       -1.570474    0.737858   -0.000020
C       -2.878406    1.246552    0.000044
C       -3.993115    0.391031    0.000077
C       -3.852907   -0.996955    0.000061
H       -3.040716    2.320661    0.000067
H       -4.987853    0.825310    0.000123
H       -4.726655   -1.640864    0.000099
C       -0.111592    2.819043    1.454499
H        0.776520    3.458451    1.479603
H       -1.002295    3.453300    1.402291
H       -0.144157    2.231678    2.376175
C       -0.644072   -2.720637   -0.000035
H        0.186032   -3.408819   -0.000073
C       -0.111732    2.819202   -1.454436
H       -1.002471    3.453398   -1.402099
H        0.776339    3.458670   -1.479522
H       -0.144317    2.231945   -2.376179
O       -0.288959   -1.365293   -0.000094
C       -1.984387   -2.868115    0.000008
H       -2.514453   -3.810456    0.000037
P       -0.008724    1.691096   -0.000035
Pd       1.585021   -0.144625   -0.000043
H        3.166383    0.619852    0.000069
C        3.921248   -0.374828    0.000157
C        3.119227   -1.586877    0.000015
H        4.482099   -0.163780    0.912171
H        4.482444   -0.163747   -0.911635
H        3.044512   -2.162772    0.921168
H        3.044720   -2.162750   -0.921165

25
Pd-O-c_187, G=-1025.537683 a.u.
C       -3.857581   -1.384963    0.000115
C       -2.547800   -1.810163    0.000106
C       -1.317428   -1.073484    0.000039
C       -4.414486   -0.075448    0.000023
C       -1.331336    0.347575    0.000021
C       -3.752665    1.125500   -0.000005
C       -2.345236    1.318149    0.000016
H       -4.591576   -2.187188    0.000200
H       -2.403731   -2.887167    0.000159
H       -5.500087   -0.029877   -0.000020
H       -4.353272    2.031107   -0.000100
C       -0.358610    2.364432    0.000058
H        0.516589    2.995000    0.000076
C       -1.687320    2.599837   -0.000074
H       -2.170112    3.567127   -0.000184
O       -0.114040    1.007814   -0.000012
S        0.135323   -1.979068   -0.000014
Pd       1.790044   -0.183568   -0.000127
H        3.340363   -1.042084   -0.000029
C        4.132751   -0.101493    0.000190
C        3.390431    1.155115    0.000286
H        4.686686   -0.333478   -0.911167
H        4.686295   -0.333564    0.911768
H        3.364800    1.738424   -0.919585
H        3.364831    1.738054    0.920393

23
Pd-O-c_188, G=-987.098323 a.u.
C       -1.186364    2.441017    0.000064
C       -2.531648    2.303092    0.000021
C       -2.810329    0.881918   -0.000071
C       -1.559073    0.254742   -0.000072
C       -3.961043    0.077722   -0.000071
C       -1.331557   -1.119628   -0.000057
C       -2.502942   -1.894496   -0.000016
C       -3.778974   -1.304102   -0.000030
H       -4.954859    0.514448   -0.000095
H       -0.526151    3.294529    0.000102
H       -3.249973    3.111523    0.000031
H       -4.649409   -1.954893    0.000004
O       -0.554129    1.208459    0.000019
H       -2.413865   -2.976906    0.000032
S        0.296700   -1.820877   -0.000060
Pd       1.524337    0.157115    0.000102
H        3.220719    1.491694    0.000877
C        3.994496    0.664439   -0.000488
C        3.334422   -0.699336    0.000219
H        4.590444    0.857118    0.896608
H        4.587788    0.857304   -0.899280
H        3.480042   -1.293638    0.903060
H        3.479683   -1.294328   -0.902224

27
Pd-O-c_189, G=-1026.748949 a.u.
C       -1.191312   -2.530687    0.462211
C       -2.528185   -2.424921    0.313042
C       -2.812959   -1.034526    0.022896
C       -1.570380   -0.389087    0.027422
C       -3.958851   -0.270890   -0.245274
C       -1.396042    0.966966   -0.221283
C       -2.546580    1.710210   -0.503221
C       -3.808619    1.090901   -0.504676
H       -4.942281   -0.729617   -0.259735
H       -0.525065   -3.349804    0.683019
H       -3.239411   -3.234878    0.396017
H       -4.684373    1.693102   -0.723754
O       -0.564975   -1.290370    0.294649
H       -2.464123    2.769358   -0.727319
S        0.244209    1.699803   -0.216081
C        0.312846    2.455873    1.465468
H        1.314193    2.875863    1.584707
H       -0.427576    3.257620    1.504296
H        0.115371    1.710999    2.236632
Pd       1.529064   -0.299250   -0.053542
H        2.960160   -1.687557   -0.065520
C        3.847244   -0.982271   -0.297259
C        3.375222    0.431516   -0.413235
H        4.245800   -1.396220   -1.226436
H        4.517745   -1.159991    0.546932
H        3.400929    0.886204   -1.403663
H        3.669850    1.118044    0.381326

29
Pd-O-c_190, G=-718.205658 a.u.
C        0.885087    2.836396    0.003952
C       -0.377962    3.323343    0.001233
C       -0.558770    1.075491   -0.003573
H       -0.737446    4.340939    0.001792
N       -1.245709    2.233022   -0.004213
N        0.765011    1.448729    0.000856
C       -2.702818    2.370579    0.001658
H       -3.026789    2.834219    0.937218
H       -3.013936    2.991150   -0.842312
H       -3.145251    1.382203   -0.089791
H        1.831000    3.352141    0.006251
C        1.796533    0.478072    0.000459
C        3.148120    0.813424    0.000792
N        1.357521   -0.792011   -0.000145
C        4.078416   -0.224827    0.000638
H        3.473980    1.846477    0.000961
C        2.263703   -1.784365   -0.000489
C        3.634384   -1.547117   -0.000022
H        5.139662    0.002623    0.000909
H        1.865251   -2.793275   -0.001093
H        4.329911   -2.378669   -0.000198
Pd      -0.863157   -0.907944   -0.001602
H       -1.382669   -2.828081    0.005761
C       -2.527420   -2.665503    0.006702
C       -2.870475   -1.201590   -0.000540
H       -2.839708   -3.192680    0.911107
H       -2.841963   -3.201870   -0.891524
H       -3.348743   -0.825271    0.904038
H       -3.348601   -0.836052   -0.909784

31
Pd-O-c_191, G=-794.417883 a.u.
C        1.664752    2.048574    0.000299
C        0.722211    3.045195   -0.000466
C       -0.425256    1.086844   -0.001148
H        0.832540    4.118338   -0.000532
N       -0.526914    2.434289   -0.001497
N        0.921936    0.860641   -0.000077
C       -1.783187    3.186030    0.001435
H       -1.850191    3.787895    0.911354
H       -1.821981    3.838719   -0.874231
H       -2.608875    2.479148   -0.032066
C        1.500664   -0.401784   -0.000054
C        2.903818   -0.493005    0.000243
N        0.649568   -1.436212   -0.000173
C        3.427386   -1.799024    0.000391
C        1.180827   -2.668558   -0.000100
C        2.562339   -2.887625    0.000213
H        4.503307   -1.947766    0.000617
H        0.479365   -3.495969   -0.000268
H        2.943042   -3.902878    0.000324
C        3.688093    0.727217    0.000494
H        4.770036    0.642287    0.000655
C        3.095701    1.951531    0.000527
H        3.682756    2.863099    0.000758
Pd      -1.478029   -0.632622   -0.000480
H       -2.742094   -2.182983    0.001741
C       -3.717854   -1.565801    0.001463
C       -3.427760   -0.090254    0.000415
H       -4.223707   -1.919213    0.902973
H       -4.223891   -1.920208   -0.899550
H       -3.705983    0.447361    0.907205
H       -3.707509    0.445732   -0.906923

27
Pd-O-c_192, G=-679.676320 a.u.
C       -1.627352    2.509502    0.004666
C       -2.004977    0.006110    0.002394
C       -3.373900   -0.219465    0.003080
C       -0.490301    3.260142   -0.003669
C        0.131344    1.092942   -0.007520
H       -0.351446    4.330056   -0.005823
N        0.579819    2.377295   -0.014139
N       -1.227871    1.187173    0.001677
C        1.977068    2.781984    0.016226
H        2.144916    3.582507   -0.709961
H        2.255774    3.136416    1.014406
H        2.589669    1.921169   -0.244231
C       -2.210214   -2.158153    0.002191
H       -1.895293   -3.194022    0.002573
C       -3.500531   -1.633797    0.003043
H       -4.425311   -2.196949    0.003913
H       -2.666440    2.796916    0.005735
H       -4.169458    0.514704    0.003191
N       -1.288160   -1.148699    0.001939
Pd       0.822019   -0.786584   -0.004226
H        1.731867   -2.573903    0.007756
C        2.815954   -2.182403    0.011718
C        2.862375   -0.672902   -0.003939
H        3.242859   -2.653107   -0.878256
H        3.230749   -2.633885    0.917149
H        3.290171   -0.242021   -0.911444
H        3.285751   -0.219182    0.893911

29
Pd-O-c_193, G=-755.884592 a.u.
C        2.078048    1.601782   -0.000074
C        1.444117   -0.732529   -0.000096
C        2.772574   -1.165036   -0.000045
C        3.782067   -0.153056    0.000061
C        3.452345    1.189987    0.000033
C        1.325190    2.767352   -0.000059
C       -0.163029    1.045537   -0.000035
H        4.833749   -0.429659    0.000024
H        4.224599    1.951221    0.000010
H        1.623341    3.803511   -0.000077
N       -0.017942    2.396811    0.000067
N        1.114722    0.593798   -0.000176
C       -1.117915    3.349241    0.000010
H       -1.069709    3.982640    0.891350
H       -1.070858    3.981326   -0.892332
H       -2.054316    2.793385    0.001035
C        1.266859   -2.856581    0.000179
H        0.773778   -3.820524    0.000345
C        2.632150   -2.595607   -0.000104
H        3.423287   -3.334292   -0.000200
N        0.513596   -1.688024    0.000140
Pd      -1.425418   -0.543093    0.000026
H       -2.972899   -1.887512   -0.000024
C       -3.817096   -1.112203   -0.000359
C       -3.269034    0.296405    0.000308
H       -4.387995   -1.365967    0.897172
H       -4.386851   -1.365453   -0.898757
H       -3.478627    0.871476    0.903922
H       -3.478561    0.872276   -0.902807

26
Pd-O-c_194, G=-662.472051 a.u.
C        0.988303    1.453162   -0.000007
C        1.372282    2.803675    0.000120
C        0.187966    3.558430    0.000068
C       -0.874754    2.644510   -0.000106
N       -0.391785    1.381916   -0.000091
H        2.385503    3.185715    0.000245
H        0.101491    4.637435    0.000130
H       -1.939653    2.834931   -0.000239
C        1.734569    0.227039   -0.000017
C        3.145354    0.160171   -0.000140
N        0.998969   -0.926835    0.000084
C        3.777253   -1.070432   -0.000138
H        3.717659    1.081655   -0.000253
C        1.627614   -2.113746    0.000076
C        3.008827   -2.244485   -0.000023
H        4.862729   -1.124576   -0.000239
H        0.983767   -2.989129    0.000172
H        3.466926   -3.227520   -0.000017
Pd      -1.151322   -0.491937    0.000087
H       -2.135080   -2.161136    0.000162
C       -3.213318   -1.711636   -0.000077
C       -3.158205   -0.214223   -0.000257
H       -3.647416   -2.154335    0.900170
H       -3.647123   -2.154576   -0.900345
H       -3.506959    0.280256    0.906686
H       -3.506665    0.280045   -0.907429

26
Pd-O-c_195, G=-682.715302 a.u.
C       -0.781709    2.987973    0.000007
C       -2.129150    3.160161   -0.000123
C       -2.712346    1.855399   -0.000120
C       -1.683935    0.952608    0.000053
O       -0.486200    1.645311    0.000077
H        0.065710    3.655300    0.000069
H       -2.653434    4.105043   -0.000226
H       -3.768936    1.628194   -0.000151
C       -1.601110   -0.496074    0.000052
C       -2.761831   -1.285298    0.000358
N       -0.369345   -1.076406   -0.000267
C       -2.653481   -2.668531    0.000276
H       -3.734032   -0.805814    0.000687
C       -0.272906   -2.422099   -0.000383
C       -1.383566   -3.252613   -0.000134
H       -3.546615   -3.285322    0.000541
H        0.730028   -2.830301   -0.000703
H       -1.251732   -4.328685   -0.000278
Pd       1.298107    0.198745   -0.000046
H        2.955070    1.162110    0.000320
C        3.682172    0.244392    0.000275
C        2.897347   -1.021452    0.000114
H        4.266665    0.419236    0.906037
H        4.266768    0.419377   -0.905392
H        2.917715   -1.617943    0.912951
H        2.918012   -1.617889   -0.912751

28
Pd-O-c_196, G=-758.906355 a.u.
C        3.813096   -0.790025    0.000089
C        2.531694   -1.364806    0.000001
C        1.300012   -0.680180   -0.000037
C        4.154886    0.561937    0.000134
C        0.991542    0.673769   -0.000020
C        3.331848    1.698708    0.000070
C        1.937900    1.782115   -0.000012
H        4.643335   -1.492152    0.000152
H        5.221769    0.767373    0.000233
H        3.855031    2.652780    0.000101
O        0.269418   -1.582741   -0.000121
N       -0.275034    1.146740   -0.000159
C       -0.189104    2.519675   -0.000131
H       -1.088762    3.119936   -0.000224
C        0.837506   -2.850281   -0.000078
C        2.183604   -2.771003   -0.000018
H        2.874130   -3.602703    0.000000
H        0.134912   -3.669111   -0.000135
C        1.123411    2.948128   -0.000035
H        1.468021    3.972883    0.000000
Pd      -1.810919   -0.228286    0.000003
H       -3.425535   -1.308471    0.000427
C       -4.195734   -0.435719    0.000123
C       -3.484888    0.877768    0.000097
H       -4.773983   -0.635515    0.904864
H       -4.773602   -0.635701   -0.904815
H       -3.538837    1.473028    0.911770
H       -3.538964    1.473053   -0.911551

24
Pd-O-c_197, G=-644.200521 a.u.
C        1.737223   -2.444692    0.000300
C        3.068706   -2.188090   -0.000496
C        3.228880   -0.762734   -0.000752
C        1.975299   -0.210484    0.000046
O        1.044441   -1.246780    0.000780
H        1.131300   -3.336254    0.000904
H        3.857928   -2.927519   -0.001049
H        4.159374   -0.213905   -0.001417
C        1.412417    1.110231    0.000130
C        2.016660    2.370044    0.000754
N        0.038550    1.272801   -0.000635
C        0.973377    3.320075    0.000405
H        3.081427    2.565719    0.001323
C       -0.224440    2.608919   -0.000513
H        1.075475    4.397741    0.000666
H       -1.241892    2.975323   -0.001021
Pd      -1.102870   -0.387391    0.000043
H       -2.509648   -1.809992    0.001034
C       -3.418653   -1.100921    0.000361
C       -2.966359    0.334751   -0.000681
H       -3.961925   -1.399156    0.900765
H       -3.961539   -1.400466   -0.899843
H       -3.171519    0.906036    0.905178
H       -3.171012    0.904486   -0.907643

30
Pd-O-s_001, G=-735.369961 a.u.
C        3.473448    1.050571    0.000053
C        2.502345    2.002708   -0.000015
C        1.497894   -0.064624    0.000054
N        2.844451   -0.189611    0.000084
H        4.547609    1.155341    0.000094
H        2.561336    3.079034   -0.000049
C       -0.426263    3.069653    0.000134
C       -1.782862    2.973656    0.000243
H        0.226345    3.927459    0.000187
H       -2.534021    3.748414    0.000389
N        0.017919    1.759705   -0.000167
N        1.316564    1.286046   -0.000054
N       -2.111014    1.623729    0.000181
C       -1.000377    0.851657   -0.000097
C        3.559587   -1.466698   -0.000403
H        4.181449   -1.545480   -0.895795
H        4.187010   -1.542823    0.891308
H        2.824516   -2.270815    0.003114
C       -3.488833    1.128019   -0.000554
H       -4.006195    1.478962   -0.897046
H       -3.461636    0.041218    0.004888
H       -4.009986    1.487775    0.890195
Pd      -0.384102   -1.080921    0.000122
H       -0.036519   -2.979102    0.000113
C       -1.149186   -3.353964    0.000088
C       -2.109580   -2.209702   -0.000064
H       -1.174610   -3.969160    0.902344
H       -1.174466   -3.969358   -0.902039
H       -2.697425   -2.082979    0.908743
H       -2.697170   -2.082858   -0.909009

32
Pd-O-s_002, G=-811.574292 a.u.
C        2.817639   -1.971748   -0.000355
C        2.799271   -0.595432    0.000009
C        0.605789   -1.373621   -0.000043
N        1.495766   -2.407526   -0.000367
H        3.648410   -2.660379   -0.000688
C        1.817916    2.055805    0.000118
C        0.937035    3.114094   -0.000189
H        1.120168    4.177372   -0.000448
N        0.973292    0.957190    0.000257
N        1.440104   -0.314367    0.000273
N       -0.352699    2.591174   -0.000443
C       -0.346910    1.229106   -0.000123
C        1.109858   -3.819724    0.000538
H        1.506048   -4.315697   -0.889274
H        1.494549   -4.311750    0.897603
H        0.021786   -3.874826   -0.006405
C       -1.560311    3.419175    0.000538
H       -1.573902    4.055418   -0.887993
H       -2.425697    2.759443   -0.009303
H       -1.582991    4.040918    0.899154
C        3.240168    1.802334    0.000113
H        3.920427    2.645811    0.000147
C        3.712864    0.522827    0.000050
H        4.778696    0.326664    0.000031
Pd      -1.430438   -0.514136   -0.000119
H       -2.716428   -1.977951    0.000022
C       -3.693099   -1.335634    0.000228
C       -3.378099    0.125734   -0.000163
H       -4.197076   -1.689136    0.902637
H       -4.197588   -1.689493   -0.901764
H       -3.632001    0.670832    0.908699
H       -3.632233    0.670263   -0.909319

14
Pd-O-s_003, G=-1203.420806 a.u.
C       -2.514973    0.913704   -0.000019
H       -3.329219    1.628817    0.000030
C       -2.714474   -0.397579   -0.000044
H       -3.714082   -0.817195    0.000002
Cl      -1.467466   -1.620992    0.000026
Cl      -0.945364    1.706784    0.000067
Pd       0.692507   -0.158339   -0.000039
H        2.180167   -1.314687    0.000039
C        3.053107   -0.515773    0.000151
C        2.473281    0.840922   -0.000100
H        3.591762   -0.787028   -0.910539
H        3.591405   -0.786825    0.911109
H        2.530618    1.427058   -0.917701
H        2.530504    1.427339    0.917329

20
Pd-O-s_004, G=-1357.038705 a.u.
C       -2.898475    1.495027    0.000231
C       -1.752361    0.702655   -0.000202
C       -1.846013   -0.688679   -0.000140
C       -3.099445   -1.300636    0.000363
C       -4.249318   -0.512214    0.000789
C       -4.149900    0.879740    0.000720
H       -2.809212    2.576181    0.000183
H       -3.166511   -2.383330    0.000419
H       -5.222130   -0.992716    0.001184
H       -5.043520    1.495078    0.001057
Cl      -0.429714   -1.751840   -0.000704
Cl      -0.194000    1.569575   -0.000876
Pd       1.580205   -0.137152   -0.000012
H        3.158578   -1.166285    0.000665
C        3.959905   -0.296341    0.000974
C        3.268170    1.007875    0.000631
H        4.520794   -0.520619   -0.908986
H        4.520002   -0.520547    0.911441
H        3.280566    1.597550   -0.916285
H        3.279782    1.597615    0.917515

14
Pd-O-s_005, G=-482.677157 a.u.
C       -2.561562    0.820493   -0.000511
H       -3.333494    1.576783   -0.001221
C       -2.724978   -0.491639   -0.000586
H       -3.667980   -1.020808   -0.001377
F       -1.632506   -1.314492    0.000344
F       -1.288366    1.348582    0.000508
Pd       0.471504   -0.144344    0.000199
H        1.996957   -1.226222   -0.000256
C        2.838864   -0.388469   -0.000620
C        2.186027    0.932124   -0.000258
H        3.385843   -0.637455   -0.912715
H        3.386644   -0.637582    0.910965
H        2.200005    1.521737   -0.918415
H        2.200598    1.521511    0.918036

20
Pd-O-s_006, G=-636.302203 a.u.
C       -2.743913    1.477360   -0.000198
C       -1.619919    0.673625    0.000853
C       -1.710502   -0.709336    0.000689
C       -2.938924   -1.344812   -0.000540
C       -4.088488   -0.547683   -0.001580
C       -3.992747    0.846509   -0.001409
H       -2.640787    2.557161   -0.000033
H       -2.986472   -2.428551   -0.000641
H       -5.062792   -1.024620   -0.002534
H       -4.891855    1.453374   -0.002230
F       -0.355841    1.249894    0.002090
F       -0.543096   -1.442620    0.001735
Pd       1.450048   -0.146880    0.000243
H        3.024179   -1.149723   -0.001603
C        3.822951   -0.269968   -0.002124
C        3.104255    1.016551   -0.000954
H        4.381667   -0.491169   -0.914143
H        4.383496   -0.491783    0.908624
H        3.091354    1.606760   -0.918589
H        3.093143    1.606078    0.917144

22
Pd-O-s_007, G=-472.329923 a.u.
N       -0.538988    1.572451   -0.000022
C       -1.817594    1.462362    0.000018
H       -2.463650    2.342483    0.000118
C       -2.425958    0.119222   -0.000022
H       -3.515079    0.031745   -0.000026
N       -1.652058   -0.900859   -0.000004
C        0.091631    2.889396    0.000027
H        0.728563    2.973838    0.885436
H        0.727994    2.974171   -0.885768
H       -0.650629    3.694503    0.000413
C       -2.210018   -2.246053    0.000004
H       -1.841398   -2.776774   -0.884117
H       -1.841028   -2.776923    0.883875
H       -3.305696   -2.245803    0.000227
Pd       0.477300   -0.266749   -0.000002
H        1.576034   -1.798406    0.000034
C        2.632578   -1.264213    0.000060
C        2.455883    0.209055   -0.000071
H        3.081208   -1.677002   -0.905898
H        3.081095   -1.676825    0.906153
H        2.722475    0.742762   -0.912352
H        2.722519    0.742913    0.912108

28
Pd-O-s_008, G=-700.982920 a.u.
C        0.870382    2.459353    0.000356
C        0.176773    3.665209    0.000168
C       -1.215565    3.628476   -0.000287
C       -1.861490    2.394477   -0.000448
C       -1.111846    1.214063   -0.000119
N        0.246879    1.268914    0.000202
H       -1.795364    4.546019   -0.000527
H        1.953000    2.433923    0.000595
H        0.723051    4.601875    0.000362
H       -2.943601    2.357322   -0.000900
C       -1.728070   -0.137827   -0.000070
C       -3.110739   -0.346736    0.000549
N       -0.869162   -1.186707   -0.000537
C       -3.608930   -1.648488    0.000658
H       -3.799911    0.488614    0.001006
C       -1.351615   -2.437723   -0.000472
C       -2.716204   -2.717421    0.000123
H       -4.680677   -1.820307    0.001170
H       -0.616432   -3.235441   -0.000972
H       -3.059760   -3.745981    0.000210
Pd       1.223289   -0.578513   -0.000185
H        2.281587   -2.126772   -0.000608
C        3.353360   -1.619821    0.000223
C        3.211238   -0.142535    0.000648
H        3.791857   -2.045017   -0.904906
H        3.790811   -2.045559    0.905598
H        3.498463    0.380970   -0.911699
H        3.497874    0.380367    0.913525

30
Pd-O-s_009, G=-777.204007 a.u.
C       -0.592970    3.508722    0.000161
C       -1.898702    3.059809   -0.000005
C       -2.161157    1.671054   -0.000051
C       -1.050260    0.791730    0.000070
C        0.453426    2.571379    0.000250
C       -3.488902    1.125282   -0.000209
C       -1.266282   -0.631829    0.000061
C       -2.589165   -1.137763   -0.000099
C       -3.694361   -0.222049   -0.000238
C       -2.748480   -2.542916   -0.000102
H       -3.747667   -2.969226   -0.000241
C       -1.632670   -3.355761    0.000072
C       -0.356093   -2.764279    0.000237
H       -4.330021    1.811995   -0.000315
H       -0.358131    4.567376    0.000219
H       -2.727732    3.761734   -0.000105
H        1.488454    2.891880    0.000373
H       -4.702378   -0.625910   -0.000372
H       -1.721040   -4.436634    0.000090
H        0.538740   -3.378346    0.000413
N       -0.174321   -1.446423    0.000218
N        0.234045    1.256782    0.000197
Pd       1.674996   -0.264560    0.000031
H        3.125511   -1.457402   -0.000381
C        4.011809   -0.670748   -0.000145
C        3.461205    0.707702   -0.000468
H        4.552203   -0.955800   -0.905169
H        4.551668   -0.955500    0.905284
H        3.588890    1.290261   -0.913244
H        3.589204    1.290805    0.911912

28
Pd-O-s_010, G=-625.910444 a.u.
C        2.889985    1.298775   -0.000133
C        1.549406    0.732580    0.000091
C        3.976100    0.491366   -0.000392
C        1.416715   -0.774587    0.000100
C        2.636714   -1.563058   -0.000235
C        3.846360   -0.952734   -0.000472
H        4.972375    0.922570   -0.000596
H        4.750746   -1.553566   -0.000776
N        0.203946   -1.255503    0.000407
N        0.434984    1.400303    0.000323
H        3.015579    2.373504   -0.000182
H        2.581500   -2.643301   -0.000438
C        0.357947    2.852952    0.000509
H       -0.210036    3.165144   -0.883107
H       -0.211505    3.164804    0.883286
H        1.321499    3.365531    0.001430
C       -0.105101   -2.681531    0.000657
H       -0.711691   -2.903121    0.884042
H       -0.708721   -2.904148   -0.884541
H        0.773583   -3.327285    0.002570
Pd      -1.331208    0.140857    0.000040
H       -2.857434    1.252219   -0.000417
C       -3.692195    0.413748   -0.000763
C       -3.064768   -0.932670   -0.000309
H       -4.248345    0.665696   -0.906198
H       -4.249225    0.665925    0.904072
H       -3.160859   -1.523217   -0.911411
H       -3.161391   -1.522827    0.910994

26
Pd-O-s_011, G=-699.693419 a.u.
C       -2.681865   -1.178978    0.000090
C       -1.326343   -0.667078    0.000101
C       -3.705955   -0.281105   -0.000034
C       -1.085774    0.732951    0.000125
C       -2.175766    1.680849    0.000118
C       -3.446123    1.184965   -0.000050
C       -1.490262    2.981712    0.000014
H       -1.952388    3.959077    0.000068
C       -0.157436    2.715685   -0.000033
H       -4.745109   -0.598003   -0.000090
H       -4.312788    1.840363   -0.000104
H        0.677916    3.400636   -0.000143
N        0.089645    1.301134   -0.000091
C       -1.134639   -2.834246   -0.000117
H       -0.584719   -3.764771   -0.000250
N       -0.409442   -1.592476   -0.000098
C       -2.479393   -2.637264    0.000027
H       -3.246883   -3.398700    0.000076
Pd       1.568195   -0.231047    0.000004
H        3.099088   -1.390673    0.000186
C        3.934418   -0.566728    0.000169
C        3.313293    0.784871   -0.000169
H        4.492892   -0.812916   -0.905527
H        4.492661   -0.812558    0.906101
H        3.398028    1.375437   -0.912660
H        3.397969    1.375856    0.912058

28
Pd-O-s_012, G=-738.665631 a.u.
C       -3.668111   -1.010706    0.000155
C       -2.357694   -1.497446    0.000025
C       -1.153205   -0.698925   -0.000134
C       -4.120365    0.316822    0.000182
C       -1.014861    0.693339   -0.000136
C       -3.404561    1.520682    0.000115
C       -2.020017    1.724503   -0.000011
H       -4.451647   -1.767843    0.000252
H       -5.202441    0.429659    0.000290
H       -4.012857    2.424571    0.000188
C        0.058305    2.609664   -0.000148
H        0.921617    3.262257   -0.000199
C       -1.278784    2.951693   -0.000019
H       -1.690353    3.952299    0.000035
N        0.223483    1.243501   -0.000237
C       -1.884380   -2.847909    0.000020
H       -2.490969   -3.743955    0.000090
C       -0.503703   -2.778658   -0.000126
H        0.203285   -3.599892   -0.000191
N       -0.050143   -1.480002   -0.000237
Pd       1.714356   -0.181073   -0.000001
H        3.273574   -1.290664   -0.000004
C        4.082684   -0.440683    0.000218
C        3.428585    0.903282    0.000175
H        4.655537   -0.673902   -0.900747
H        4.655200   -0.673992    0.901369
H        3.541044    1.496196   -0.907952
H        3.540887    1.496188    0.908325

30
Pd-O-s_013, G=-664.798319 a.u.
C        3.862165    1.076166    0.111441
C        2.534106    1.477683    0.119225
C        1.308249    0.755722    0.012338
C        4.417971   -0.198372   -0.020220
C        1.211843   -0.733509   -0.001431
C        3.697994   -1.382560   -0.138753
C        2.323056   -1.608668   -0.124099
H        4.577549    1.891758    0.212602
H        5.502381   -0.270120   -0.030841
H        4.295495   -2.286728   -0.250855
N       -0.033129   -1.219900    0.083298
N        0.137334    1.381294   -0.049307
C        0.077656    2.832450   -0.063207
H        0.444525    3.276844    0.875634
H        0.664096    3.265082   -0.887950
H       -0.961591    3.142783   -0.193065
H        2.405050    2.548551    0.227278
H        2.058472   -2.653985   -0.228872
C       -0.264931   -2.655395    0.121003
H        0.006653   -3.142961   -0.828423
H        0.312437   -3.135671    0.924607
H       -1.321713   -2.841096    0.304539
Pd      -1.553558    0.122951   -0.003758
H       -3.111397    1.235358   -0.068098
C       -3.927582    0.394836   -0.046748
C       -3.288398   -0.956908    0.017963
H       -4.486242    0.598830   -0.964088
H       -4.513059    0.672284    0.833942
H       -3.414803   -1.586251   -0.864203
H       -3.436386   -1.508870    0.947663

30
Pd-O-s_014, G=-552.066375 a.u.
C       -1.418685    1.727174    0.000063
H       -1.838142    2.732843    0.000116
C       -2.204738    0.655879    0.000196
H       -3.289744    0.768804    0.000388
N        0.035296    1.653976   -0.000067
N       -1.692583   -0.697203    0.000020
C        0.556692    2.345117   -1.220256
H        0.232734    3.394326   -1.228831
H        1.647141    2.306975   -1.211708
H        0.179648    1.842394   -2.111726
C       -2.173910   -1.408777   -1.218735
H       -1.784018   -2.429342   -1.210313
H       -3.271825   -1.447730   -1.243943
H       -1.812914   -0.891821   -2.109816
C        0.556758    2.344312    1.220613
H        1.647211    2.306427    1.211828
H        0.232586    3.393455    1.230029
H        0.179956    1.840842    2.111756
C       -2.173536   -1.408998    1.218801
H       -3.271449   -1.447962    1.244351
H       -1.783661   -2.429565    1.210065
H       -1.812258   -0.892213    2.109864
Pd       0.541719   -0.436128   -0.000147
H        1.246266   -2.184626   -0.000263
C        2.399222   -1.918541   -0.000076
C        2.581858   -0.444072    0.000204
H        2.738180   -2.427590   -0.904951
H        2.737947   -2.427887    0.904720
H        2.981314    0.002438   -0.910694
H        2.981000    0.002155    0.911378

36
Pd-O-s_015, G=-705.672564 a.u.
C        2.852477    1.239982   -0.000526
C        1.577504    0.658442   -0.000106
C        1.462376   -0.738236   -0.000074
C        2.620499   -1.526930   -0.000416
C        3.882105   -0.939159   -0.000857
C        3.999084    0.451480   -0.000924
H        2.951395    2.320715   -0.000538
H        2.543241   -2.609132   -0.000331
H        4.767900   -1.566321   -0.001146
H        4.977584    0.921113   -0.001266
C       -0.028911   -2.238125    1.224572
H       -1.027719   -2.676486    1.219088
H        0.713628   -3.043943    1.244289
H        0.092785   -1.616692    2.112834
C        0.328255    2.357836    1.222298
H       -0.606106    2.924654    1.218717
H        0.361058    1.723480    2.110199
H        1.166399    3.064788    1.257770
N        0.135743   -1.391456    0.000467
N        0.379008    1.504407    0.000405
C        0.327864    2.359009   -1.220649
H       -0.606578    2.925686   -1.216284
H        1.165859    3.066160   -1.255651
H        0.360548    1.725509   -2.109162
C       -0.029388   -2.239517   -1.222612
H        0.713042   -3.045444   -1.241700
H       -1.028213   -2.677809   -1.216239
H        0.092023   -1.619100   -2.111620
Pd      -1.371546    0.130216   -0.000103
H       -2.869361    1.274875   -0.000743
C       -3.726230    0.460516   -0.000979
C       -3.133931   -0.903013   -0.000691
H       -4.277358    0.726897   -0.905583
H       -4.277990    0.727010    0.903206
H       -3.256911   -1.490157   -0.911190
H       -3.257605   -1.490090    0.909760

14
Pd-O-s_016, G=-433.470478 a.u.
C       -2.612390   -0.579613    0.000216
H       -3.637328   -0.975839    0.000522
C       -2.376465    0.934570    0.000156
H       -3.222247    1.635128   -0.000168
O       -1.636570   -1.309408   -0.000323
O       -1.223408    1.344288   -0.000080
Pd       0.386908   -0.141378    0.000005
H        1.890317   -1.246924   -0.000102
C        2.740335   -0.416582    0.000181
C        2.112206    0.918721   -0.000135
H        3.286227   -0.674545   -0.909838
H        3.285621   -0.674337    0.910614
H        2.148714    1.508956   -0.916383
H        2.148659    1.509363    0.915849

20
Pd-O-s_017, G=-587.073770 a.u.
C       -2.649632    1.538176   -0.000062
C       -1.445424    0.740640    0.000066
C       -1.568305   -0.801687    0.000032
C       -2.894582   -1.390118    0.000101
C       -3.969223   -0.564924    0.000056
C       -3.845868    0.897021   -0.000064
H       -2.557740    2.619050   -0.000116
H       -2.977027   -2.471828    0.000135
H       -4.972068   -0.981771    0.000056
H       -4.765244    1.475501   -0.000118
O       -0.300718    1.224094    0.000144
O       -0.517869   -1.451014   -0.000043
Pd       1.352863   -0.147703   -0.000070
H        2.919354   -1.163206   -0.000467
C        3.714475   -0.281125    0.000149
C        3.005523    1.015735    0.000070
H        4.277748   -0.503983   -0.908407
H        4.276895   -0.504254    0.909156
H        3.016698    1.608905   -0.914692
H        3.016591    1.608967    0.914788

22
Pd-O-s_018, G=-626.010296 a.u.
C       -3.792495   -1.134795    0.000018
C       -2.463652   -1.533962   -0.000257
C       -1.256095   -0.786363   -0.000380
C       -4.343844    0.150860    0.000140
C       -1.174466    0.694519   -0.000152
C       -3.641898    1.353549    0.000047
C       -2.267574    1.585377   -0.000138
H       -4.512110   -1.952076   -0.000039
H       -5.428816    0.216749    0.000246
H       -4.252512    2.255033    0.000047
H       -2.277433   -2.605494   -0.000389
H       -1.951979    2.626190   -0.000254
O       -0.147753   -1.427038    0.000153
O        0.010949    1.216418    0.000515
Pd       1.557565   -0.128309    0.000049
H        3.107996   -1.184383   -0.000322
C        3.909374   -0.317231    0.000240
C        3.228660    1.007633   -0.000611
H        4.481555   -0.547474   -0.901583
H        4.479914   -0.546765    0.903261
H        3.305971    1.603320   -0.910331
H        3.305803    1.604524    0.908333

22
Pd-O-s_019, G=-513.219628 a.u.
C        2.434624   -0.095671   -0.223232
H        3.469708   -0.395663   -0.345318
C        2.053456    1.179530   -0.243863
H        2.741833    2.003836   -0.389415
O        1.503657   -1.108235   -0.122638
C        0.435246    2.816452    0.427948
H        1.032245    3.574285   -0.086922
H       -0.623931    3.013437    0.271040
H        0.674253    2.795843    1.494586
C        2.001640   -2.369893    0.383327
H        2.862041   -2.685077   -0.214017
H        2.280006   -2.270539    1.436271
H        1.190838   -3.088074    0.268285
O        0.706983    1.521953   -0.169118
Pd      -0.589652   -0.226496   -0.044457
H       -1.833154   -1.598652    0.018388
C       -2.835915   -0.956556    0.007750
C       -2.487470    0.478271   -0.025619
H       -3.313536   -1.300410    0.927493
H       -3.324906   -1.339820   -0.890002
H       -2.652897    1.061269    0.881069
H       -2.673105    1.025846   -0.950249

24
Pd-O-s_020, G=-664.431220 a.u.
C       -1.947382   -0.440326    0.000014
C       -3.096754   -1.177011   -0.000024
C       -2.710601   -2.556521   -0.000022
C       -1.355952   -2.593774   -0.000064
O       -0.857655   -1.301523   -0.000003
H       -4.104712   -0.787275   -0.000074
H       -3.371637   -3.411508    0.000007
H       -0.617128   -3.378985   -0.000096
C       -1.652856    0.966724   -0.000006
C       -2.403262    2.105537    0.000334
O       -0.303889    1.322269   -0.000401
C       -1.495487    3.215070    0.000157
H       -3.482796    2.154637    0.000624
C       -0.239488    2.711300   -0.000291
H       -1.759466    4.263178    0.000397
H        0.752228    3.132819   -0.000737
Pd       1.200353   -0.281594    0.000016
H        2.568345   -1.528425    0.000532
C        3.507451   -0.794945    0.000099
C        3.024136    0.598784    0.000083
H        4.020795   -1.111711   -0.910027
H        4.021294   -1.111568    0.910005
H        3.135232    1.178590   -0.916917
H        3.135123    1.178589    0.917097

26
Pd-O-s_021, G=-740.643423 a.u.
C       -1.057555   -2.828168    0.001415
C       -2.396849   -2.638195   -0.000832
C       -2.637312   -1.206902   -0.000730
C       -1.358719   -0.651553    0.001676
C       -3.759028   -0.341848   -0.002762
C       -1.184021    0.709623    0.001799
C       -2.269096    1.581295   -0.000523
C       -3.577476    1.038628   -0.002676
C       -1.665398    2.902309   -0.000297
H       -2.179317    3.853971   -0.001563
C       -0.323191    2.747590    0.001775
H       -4.763118   -0.752835   -0.004580
H       -0.425590   -3.701966    0.002414
H       -3.138339   -3.425256   -0.002363
H       -4.439984    1.696730   -0.004402
H        0.514098    3.426445    0.002907
O       -0.372711   -1.601897    0.002996
O        0.018406    1.378197    0.003366
Pd       1.637285   -0.199680    0.000243
H        3.148029   -1.323939   -0.002440
C        4.000317   -0.502844   -0.003211
C        3.373161    0.834917   -0.002241
H        4.546913   -0.757501   -0.913762
H        4.549069   -0.757809    0.905947
H        3.417957    1.423991   -0.919259
H        3.420593    1.423948    0.914670

28
Pd-O-s_022, G=-666.833202 a.u.
C       -2.654948   -1.510957   -0.050874
C       -1.510970   -0.723297    0.022909
C       -1.616833    0.679294    0.020452
C       -2.871248    1.277624   -0.052696
C       -4.019660    0.482783   -0.123603
C       -3.912541   -0.902786   -0.123317
H       -2.586029   -2.591507   -0.053528
H       -2.967646    2.356281   -0.056543
H       -4.992349    0.959870   -0.180588
H       -4.799484   -1.524839   -0.180270
O       -0.221057   -1.262000    0.104206
O       -0.427605    1.396050    0.090910
C       -0.498855    2.834992    0.153046
H        0.529781    3.181033    0.243605
H       -0.947355    3.231849   -0.762039
H       -1.073726    3.144755    1.030068
C       -0.087711   -2.698751    0.182259
H        0.976107   -2.898053    0.291386
H       -0.628756   -3.072042    1.055547
H       -0.464260   -3.159949   -0.734702
Pd       1.429428    0.139481   -0.004470
H        2.917895    1.228362   -0.099197
C        3.770900    0.397231   -0.150132
C        3.141495   -0.937285   -0.100748
H        4.374260    0.663247    0.720091
H        4.256959    0.651468   -1.094063
H        3.258461   -1.518365    0.814864
H        3.143981   -1.533740   -1.013720

24
Pd-O-s_023, G=-1121.681354 a.u.
C        3.170398    1.522770   -0.000175
C        1.754554    1.161498   -0.000027
C        2.189923   -0.288375   -0.000022
C        3.568640    0.203062   -0.000172
H        4.533617   -0.289913   -0.000257
H        3.696691    2.469617   -0.000280
P        1.085208   -1.547308    0.000060
P        0.141251    1.599725    0.000143
C        1.925332   -3.192390    0.000053
H        1.623521   -3.757673    0.887382
H        1.623407   -3.757770   -0.887174
H        3.011972   -3.074897   -0.000023
C       -0.156667    3.416234    0.000034
H       -0.728393    3.697991   -0.889248
H       -0.727729    3.698196    0.889682
H        0.798151    3.948849   -0.000386
Pd      -1.111453   -0.346323    0.000046
H       -2.589877   -1.681441   -0.000039
C       -3.476945   -0.934090   -0.000257
C       -3.000700    0.480374   -0.000084
H       -4.020412   -1.217230    0.904344
H       -4.019954   -1.217160   -0.905152
H       -3.159226    1.055691    0.910985
H       -3.159041    1.055853   -0.911082

30
Pd-O-s_024, G=-1125.362944 a.u.
C        0.555116    2.345980   -0.000296
H        0.471702    3.433908   -0.000456
C        1.755837    1.751052   -0.000287
H        2.664359    2.355152   -0.000444
P       -1.000060    1.377357   -0.000053
P        1.920138   -0.078635   -0.000057
C        3.011937   -0.419363    1.449477
H        3.254420   -1.486707    1.471029
H        3.943867    0.152660    1.390406
H        2.491252   -0.165111    2.376806
C        3.012440   -0.419671   -1.449126
H        3.944448    0.152188   -1.389692
H        3.254735   -1.487058   -1.470539
H        2.492183   -0.165356   -2.376679
C       -1.941030    1.994570    1.455879
H       -2.059223    3.082520    1.407966
H       -2.931682    1.530214    1.469706
H       -1.417385    1.728513    2.377750
C       -1.941758    1.995192   -1.455233
H       -2.932310    1.530626   -1.469018
H       -2.060170    3.083084   -1.406545
H       -1.418393    1.729876   -2.377480
Pd      -0.384347   -0.824877   -0.000041
H       -0.400870   -2.819285   -0.000447
C       -1.553979   -2.964244    0.000016
C       -2.285913   -1.657626   -0.000222
H       -1.710615   -3.560203    0.902447
H       -1.711126   -3.560925   -0.901859
H       -2.836285   -1.412903    0.907413
H       -2.835988   -1.413034   -0.908073

36
Pd-O-s_025, G=-1278.973792 a.u.
C       -3.141154    1.034704   -0.000240
C       -1.826342    0.545021   -0.000093
C       -1.613617   -0.850085   -0.000090
C       -2.714932   -1.720493   -0.000180
C       -4.015099   -1.218307   -0.000324
C       -4.228343    0.162060   -0.000356
H       -3.324873    2.105694   -0.000259
H       -2.565796   -2.796984   -0.000149
H       -4.858770   -1.901710   -0.000408
H       -5.239515    0.557638   -0.000458
C        0.198329   -2.647458   -1.456456
H        1.175671   -3.139070   -1.466137
H       -0.584224   -3.412380   -1.420101
H        0.089223   -2.067351   -2.376547
C       -0.652827    2.800742   -1.450144
H        0.133284    3.562400   -1.469190
H       -0.595002    2.221168   -2.375680
H       -1.625744    3.300275   -1.401818
C       -0.652762    2.800091    1.450865
H        0.133223    3.561875    1.470119
H       -1.625775    3.299471    1.402908
H       -0.594693    2.220125    2.376140
C        0.198207   -2.646574    1.457464
H       -0.584543   -3.411322    1.421654
H        1.175435   -3.138408    1.467378
H        0.089310   -2.065854    2.377191
P        0.098635   -1.526917    0.000155
P       -0.380204    1.691236    0.000100
Pd       1.540662    0.239598   -0.000122
H        3.183128    1.374889   -0.000592
C        3.965296    0.515407   -0.000192
C        3.317833   -0.835930   -0.000443
H        4.543505    0.730649    0.901781
H        4.544285    0.730701   -0.901662
H        3.438838   -1.426801    0.906784
H        3.438591   -1.426358   -0.907996

14
Pd-O-s_026, G=-1079.428991 a.u.
C       -2.335622    1.021743    0.000137
C       -2.620166   -0.402484    0.000089
S       -0.832147    1.697799    0.000019
S       -1.486445   -1.592599    0.000013
H       -3.186376    1.703990    0.000225
H       -3.672048   -0.689084    0.000076
Pd       0.591223   -0.171035   -0.000107
H        2.153780   -1.365880   -0.000377
C        2.987538   -0.548286    0.000324
C        2.394953    0.815263   -0.000033
H        3.544510   -0.795718   -0.906546
H        3.543102   -0.795794    0.908030
H        2.479243    1.404663   -0.913160
H        2.478762    1.404805    0.913051

20
Pd-O-s_027, G=-1233.031074 a.u.
C       -1.731410   -0.739620   -0.000036
C       -1.606488    0.747479    0.000071
C       -2.802170    1.535063    0.000549
C       -4.027501    0.930900    0.000437
C       -4.154633   -0.504824   -0.000115
C       -3.052390   -1.307548   -0.000357
H       -2.711161    2.616153    0.000914
H       -4.927768    1.537831    0.000745
H       -5.147098   -0.944619   -0.000264
H       -3.142980   -2.388444   -0.000655
S       -0.405277   -1.760478    0.000059
S       -0.124183    1.545856   -0.000376
Pd       1.473930   -0.152793   -0.000065
H        3.161684   -1.174331    0.000002
C        3.898772   -0.269905    0.000780
C        3.159840    1.022728   -0.000386
H        4.482048   -0.454097   -0.904578
H        4.479735   -0.453596    0.907713
H        3.186383    1.618378   -0.912826
H        3.185605    1.619509    0.911340

22
Pd-O-s_028, G=-1271.972013 a.u.
C        4.058202   -1.091306    0.000080
C        2.723531   -1.481409    0.000055
C        1.506666   -0.753852    0.000041
C        4.605705    0.193314    0.000162
C        1.418664    0.704175    0.000103
C        3.894844    1.388506    0.000282
C        2.513785    1.591174    0.000281
H        4.772354   -1.912280    0.000036
H        5.690583    0.265100    0.000156
H        4.489245    2.299813    0.000390
H        2.572083   -2.558097   -0.000007
H        2.218451    2.638531    0.000436
S        0.088051   -1.737732   -0.000053
S       -0.121566    1.519406    0.000234
Pd      -1.707470   -0.138399   -0.000108
H       -3.401062   -1.166084   -0.000301
C       -4.135273   -0.267506   -0.000355
C       -3.396045    1.036735   -0.000216
H       -4.729022   -0.448679    0.899852
H       -4.728807   -0.448603   -0.900718
H       -3.472319    1.635403    0.907119
H       -3.472132    1.635493   -0.907507

22
Pd-O-s_029, G=-1159.217555 a.u.
C        1.907721    1.544228   -0.267919
C        2.496443    0.345500   -0.255267
S        0.145603    1.805939   -0.427594
S        1.634963   -1.203969   -0.418247
C       -0.178682    2.833000    1.064401
H        0.395783    3.758178    0.973937
H       -1.244743    3.069434    1.055176
H        0.088352    2.296677    1.975040
C        2.280109   -2.122762    1.038650
H        2.005385   -1.626071    1.969725
H        1.835839   -3.119619    0.994025
H        3.365349   -2.210462    0.949433
H        2.497581    2.458177   -0.261963
H        3.581402    0.272003   -0.221610
Pd      -0.702552   -0.379733   -0.109784
H       -1.808644   -1.949626    0.086053
C       -2.855319   -1.422853    0.136379
C       -2.704890    0.052779    0.048662
H       -3.238116   -1.782761    1.094182
H       -3.374873   -1.876092   -0.710806
H       -2.897194    0.628048    0.953981
H       -3.050083    0.538947   -0.863094

28
Pd-O-s_030, G=-1312.829596 a.u.
C        1.638800   -0.751214   -0.177768
C        1.763108    0.648396   -0.210696
C        3.033081    1.218824   -0.365980
C        4.165367    0.410289   -0.461413
C        4.036739   -0.979098   -0.433856
C        2.775035   -1.559238   -0.306832
H        3.130967    2.298673   -0.425448
H        5.142792    0.867236   -0.579935
H        4.912251   -1.613356   -0.530205
H        2.670557   -2.640357   -0.315930
S        0.050925   -1.604831   -0.030533
S        0.347364    1.763346   -0.145022
C        0.070334   -2.106263    1.742400
H        0.156206   -1.237953    2.396124
H       -0.867324   -2.633473    1.931767
H        0.910183   -2.787267    1.896044
C        0.470582    2.430889    1.566337
H        1.418931    2.960658    1.675415
H       -0.353921    3.138512    1.682524
H        0.389238    1.635313    2.308295
Pd      -1.523932    0.138335   -0.181821
H       -3.120942    1.205994   -0.390879
C       -3.903661    0.335648   -0.464703
C       -3.236123   -0.987645   -0.341893
H       -4.355526    0.526063   -1.440840
H       -4.584072    0.578011    0.354880
H       -3.185444   -1.608661   -1.235358
H       -3.415214   -1.552585    0.572630

14
Pd-O-t_031, G=-843.048552 a.u.
C       -2.747391    0.061459    0.000459
H       -3.802424   -0.180701    0.001013
C       -2.304246    1.308614    0.000142
H       -2.912883    2.203644    0.000536
F       -0.962886    1.601867   -0.000309
Cl      -1.692516   -1.335520   -0.000047
Pd       0.615086   -0.093163   -0.000161
H        2.047585   -1.266077   -0.000004
C        2.959268   -0.493016    0.000376
C        2.412561    0.870159    0.000302
H        3.481615   -0.789047   -0.911984
H        3.480976   -0.789170    0.913065
H        2.464630    1.455343   -0.918934
H        2.464136    1.455242    0.919625

14
Pd-O-t_032, G=-781.292798 a.u.
C       -2.592706   -0.049867    0.000344
H       -3.655610   -0.285647    0.000759
C       -2.283326    1.243717    0.000221
H       -2.916066    2.119037    0.000325
F       -0.927249    1.636195   -0.000225
S       -1.488303   -1.415861   -0.000079
Pd       0.512369   -0.065460   -0.000123
H        1.783255   -1.261591    0.000385
C        2.792512   -0.525408    0.000337
C        2.387738    0.874698    0.000148
H        3.272573   -0.893589   -0.907878
H        3.272359   -0.893510    0.908703
H        2.503988    1.447814   -0.918163
H        2.503286    1.447848    0.918532

18
Pd-O-t_033, G=-820.944959 a.u.
C       -2.443822    0.719533   -0.166536
H       -3.526678    0.720687   -0.251861
C       -1.825150    1.854239    0.130645
H       -2.271941    2.824292    0.309006
F       -0.453963    1.921204    0.246288
S       -1.603567   -0.802941   -0.558454
C       -2.219300   -1.908147    0.779826
H       -1.759174   -2.883532    0.605371
H       -1.942618   -1.526367    1.762871
H       -3.303646   -2.000324    0.688520
Pd       0.726197   -0.038921   -0.056219
H        1.873826   -1.414931   -0.256285
C        2.940234   -0.868469   -0.036847
C        2.685512    0.537720    0.263442
H        3.456428   -1.070694   -0.977387
H        3.299451   -1.477434    0.795144
H        2.925106    1.288134   -0.490184
H        2.762089    0.877488    1.296358

18
Pd-O-t_034, G=-452.901422 a.u.
C       -2.443062   -0.308154    0.000141
H       -3.529889   -0.197684    0.000232
C       -1.840497   -1.670454    0.000099
H       -2.495517   -2.551240    0.000397
N       -1.633601    0.684061    0.000077
O       -0.619641   -1.822193   -0.000123
C       -2.147610    2.046343    0.000091
H       -1.753708    2.561344    0.882944
H       -1.754308    2.561113   -0.883173
H       -3.241889    2.086046    0.000442
Pd       0.508977    0.032045   -0.000142
H        1.676008    1.460086    0.000269
C        2.719835    0.869078    0.000086
C        2.451924   -0.578818    0.000400
H        3.178051    1.263486    0.909267
H        3.177670    1.263075   -0.909458
H        2.639579   -1.139348    0.916261
H        2.639857   -1.139817   -0.915115

22
Pd-O-t_035, G=-758.929690 a.u.
C       -2.215394    1.114739    0.000426
H       -3.221404    1.525444    0.001006
C       -1.101188    2.050520    0.000231
H       -1.328955    3.119744    0.000251
N        0.136628    1.678178    0.000026
C       -3.383150   -1.525678    0.000186
H       -3.394151   -2.169723   -0.886047
H       -3.391732   -2.172554    0.884366
H       -4.272255   -0.889984    0.002397
C        1.189396    2.692038   -0.000245
H        1.817212    2.561466    0.886323
H        1.816885    2.561326   -0.887026
H        0.770939    3.704446   -0.000249
P       -1.845364   -0.520716   -0.000318
Pd       0.589261   -0.400173   -0.000120
H        1.340914   -2.125759   -0.000209
C        2.491690   -1.833456    0.000169
C        2.650444   -0.362823    0.000494
H        2.835930   -2.334209   -0.907286
H        2.835410   -2.334539    0.907639
H        3.009516    0.107060   -0.914197
H        3.008954    0.106707    0.915588

18
Pd-O-t_036, G=-775.882556 a.u.
C        2.181103   -1.266195    0.000166
H        3.028560   -1.951036    0.000266
C        2.458417    0.169036    0.000201
H        3.501835    0.493522    0.000398
N        1.486934    1.012175   -0.000040
C        1.773913    2.438711   -0.000116
H        1.304189    2.886119   -0.883500
H        1.303867    2.886302    0.883004
H        2.847307    2.656162    0.000060
S        0.663979   -1.898052   -0.000057
Pd      -0.554138    0.115607   -0.000053
H       -1.932855    1.528463    0.000267
C       -2.870561    0.836996    0.000295
C       -2.463017   -0.597070   -0.000092
H       -3.391820    1.156965   -0.904975
H       -3.391522    1.156577    0.905872
H       -2.645326   -1.167892   -0.910939
H       -2.645216   -1.168373    0.910473

18
Pd-O-t_037, G=-838.069714 a.u.
C        2.443873   -0.958351    0.010027
H        3.299065   -1.595303   -0.143741
C        2.360627    0.395619   -0.050746
H        3.325540    0.915172   -0.077159
N        1.242677    1.140709   -0.099777
C        1.378962    2.573698    0.080104
H        0.643775    3.108600   -0.533905
H        1.226914    2.890137    1.125967
H        2.377724    2.925420   -0.223504
Cl       0.891362   -1.868865    0.056834
Pd      -0.565906    0.068157   -0.015656
H       -1.878047    1.368389    0.051535
C       -2.852782    0.675919    0.036322
C       -2.463748   -0.750292   -0.033842
H       -3.369976    1.065933   -0.843415
H       -3.345257    0.984208    0.961388
H       -2.660293   -1.273741   -0.969140
H       -2.641221   -1.357872    0.853218

18
Pd-O-t_038, G=-477.708014 a.u.
C        2.305209   -1.364048   -0.313114
H        3.129467   -1.966512   -0.673592
C        2.260147   -0.021660   -0.352286
H        3.137466    0.459463   -0.791122
N        1.268074    0.808247    0.132612
C        1.482053    2.219188   -0.188657
H        1.407869    2.428153   -1.268054
H        0.746440    2.835857    0.331212
H        2.482593    2.535188    0.145034
F        1.279391   -2.110403    0.177836
Pd      -0.584628    0.149333    0.367594
H       -2.421236   -0.511694    0.837538
C       -2.840065   -0.501821   -0.229537
C       -1.816560   -0.016936   -1.226299
H       -3.714892    0.149216   -0.143980
H       -3.145595   -1.540674   -0.383317
H       -2.018716    0.945595   -1.696213
H       -1.446254   -0.756367   -1.936282

26
Pd-O-t_039, G=-512.384950 a.u.
C       -1.291029    1.854950   -0.033475
H       -1.652333    2.887586   -0.000500
C       -2.194472    0.846500    0.026772
H       -3.270905    1.000930    0.039945
N        0.047439    1.680000   -0.180793
N       -1.712576   -0.529465    0.019577
C        0.939918    2.778074    0.119593
H        1.855497    2.697515   -0.476515
H        0.460436    3.737154   -0.133772
H        1.237586    2.829216    1.181077
C       -2.206998   -1.253498   -1.172226
H       -1.819923   -2.279081   -1.176862
H       -3.308218   -1.294327   -1.181173
H       -1.865933   -0.734288   -2.069609
C       -2.134285   -1.238834    1.248070
H       -3.233099   -1.275834    1.323706
H       -1.751543   -2.265685    1.241866
H       -1.739694   -0.709691    2.117526
Pd       0.536101   -0.274029   -0.024930
H        1.388729   -2.095883    0.058524
C        2.486177   -1.741541    0.044727
C        2.560388   -0.236892   -0.017931
H        2.896625   -2.250705   -0.832375
H        2.894073   -2.176120    0.962081
H        2.974694    0.176382   -0.938998
H        2.971135    0.251879    0.867195

22
Pd-O-t_040, G=-492.947571 a.u.
C        2.179490    0.991782   -0.251477
H        2.956145    1.738271   -0.348611
C        2.324045   -0.337971   -0.045166
H        3.339411   -0.745315   -0.077113
N        1.291613   -1.177483    0.224566
C        1.540118   -2.596976    0.085458
H        0.832884   -3.167440    0.699059
H        1.443057   -2.960857   -0.954127
H        2.555593   -2.861472    0.424640
O        0.847647    1.495286   -0.339001
C        0.660042    2.736011    0.356625
H        1.351598    3.481324   -0.055685
H       -0.367913    3.054798    0.179439
H        0.846338    2.617042    1.429790
Pd      -0.521416   -0.165036   -0.007474
H       -1.810131   -1.463582    0.036620
C       -2.795649   -0.777698   -0.024004
C       -2.428516    0.655801   -0.060087
H       -3.321425   -1.109615    0.874674
H       -3.267442   -1.168887   -0.928546
H       -2.658202    1.244074    0.828983
H       -2.614404    1.187716   -0.993392

26
Pd-O-t_041, G=-799.042661 a.u.
C        1.118493    2.185985   -0.000239
H        1.460922    3.229252   -0.000234
C        2.087841    1.186472    0.000082
H        3.146226    1.425855   -0.000155
N       -0.193193    1.978063   -0.000765
C       -1.094274    3.110408    0.000579
H       -1.745025    3.106385    0.888327
H       -0.547828    4.066636   -0.003455
H       -1.751581    3.102656   -0.882206
C        2.131603   -1.423742    1.435693
H        1.764093   -2.454950    1.408203
H        3.228134   -1.435102    1.416552
H        1.799377   -0.951688    2.363674
C        2.130390   -1.423653   -1.436131
H        3.226932   -1.435486   -1.417834
H        1.762449   -2.454709   -1.408606
H        1.797638   -0.951245   -2.363742
P        1.476430   -0.457934    0.000114
Pd      -0.756730   -0.093394   -0.000019
H       -2.894585   -0.322364   -0.000256
C       -2.885931   -1.459013   -0.000117
C       -1.471099   -2.012093    0.000621
H       -3.458184   -1.721381   -0.895641
H       -3.459038   -1.721105    0.894950
H       -1.207810   -2.575596   -0.897267
H       -1.208385   -2.574650    0.899272

22
Pd-O-t_042, G=-815.967987 a.u.
C       -2.396250   -0.464484   -0.415378
H       -3.335021   -0.890860   -0.745128
C       -2.223270    0.879147   -0.152383
H       -3.126583    1.502195   -0.144710
N       -1.056063    1.481390    0.067263
C       -1.041540    2.883438    0.427382
H       -0.736623    3.037662    1.474640
H       -0.335618    3.444742   -0.201462
H       -2.033902    3.344746    0.304091
S       -0.973546   -1.491656   -0.482724
C       -0.972839   -2.407110    1.130730
H       -1.818357   -3.100243    1.124173
H       -0.037027   -2.968604    1.206215
H       -1.068911   -1.705608    1.960346
Pd       0.619313    0.182592   -0.065614
H        2.218805    1.277270    0.233742
C        3.020343    0.442985    0.097180
C        2.372199   -0.875760   -0.196750
H        3.562000    0.483742    1.046192
H        3.633780    0.840146   -0.716155
H        2.466435   -1.636969    0.579638
H        2.539942   -1.279987   -1.195282

22
Pd-O-t_043, G=-877.742359 a.u.
C       -2.080370    1.490239   -0.000351
H       -2.810891    2.289219   -0.000486
C       -2.371549    0.195862   -0.000428
H       -3.426033   -0.086594   -0.000711
N       -1.417686   -0.890740   -0.000064
C       -1.644598   -1.722805   -1.222287
H       -0.947682   -2.563719   -1.210920
H       -2.671120   -2.112607   -1.246063
H       -1.468854   -1.116544   -2.112954
C       -1.643865   -1.721314    1.223380
H       -0.947055   -2.562326    1.212551
H       -1.467483   -1.113978    2.113184
H       -2.670410   -2.110988    1.248327
Cl      -0.422285    2.100633    0.000060
Pd       0.700232   -0.080483   -0.000101
H        1.828363   -1.561881   -0.000312
C        2.889086   -1.015250   -0.000171
C        2.682847    0.444869    0.000093
H        3.336346   -1.423952   -0.908705
H        3.336248   -1.424298    0.908259
H        2.905748    0.992532   -0.915544
H        2.905506    0.992149    0.916021

22
Pd-O-t_044, G=-517.370169 a.u.
C        1.794261    1.800856   -0.000153
H        2.328433    2.741407   -0.000305
C        2.299863    0.577140   -0.000205
H        3.383476    0.460229   -0.000339
N        1.496986   -0.628182   -0.000014
C        1.819443   -1.425549    1.222024
H        1.226512   -2.342885    1.212290
H        2.885095   -1.690446    1.245638
H        1.574412   -0.843263    2.112307
C        1.819625   -1.426095   -1.221636
H        1.226664   -2.343408   -1.211591
H        1.574747   -0.844195   -2.112213
H        2.885274   -1.691017   -1.244952
F        0.428336    1.998648    0.000007
Pd      -0.671450    0.010666   -0.000010
H       -1.726503   -1.455631    0.000041
C       -2.829503   -0.943371   -0.000163
C       -2.664001    0.511252    0.000123
H       -3.245963   -1.378201    0.910514
H       -3.245456   -1.377782   -0.911274
H       -2.876070    1.059113    0.918534
H       -2.875981    1.059479   -0.918089

22
Pd-O-t_045, G=-492.989460 a.u.
C       -1.437142    1.872923   -0.000092
H       -1.919112    2.857523   -0.000202
C       -2.206911    0.763246   -0.000134
H       -3.294879    0.789696   -0.000283
O       -0.120723    1.911821    0.000047
N       -1.565275   -0.546444   -0.000024
C       -1.935838   -1.312066   -1.210950
H       -1.632844   -0.748356   -2.095195
H       -1.430721   -2.284313   -1.208478
H       -3.023831   -1.481012   -1.253113
C       -1.936071   -1.311984    1.210885
H       -1.633262   -0.748201    2.095146
H       -3.024070   -1.480938    1.252828
H       -1.430935   -2.284221    1.208578
Pd       0.617554    0.015905    0.000092
H        1.691813   -1.596177    0.000070
C        2.745373   -1.088809   -0.000054
C        2.602811    0.400904   -0.000187
H        3.202661   -1.507503   -0.900610
H        3.202768   -1.507323    0.900534
H        2.907049    0.922161   -0.907980
H        2.907244    0.922279    0.907473

26
Pd-O-t_046, G=-532.641066 a.u.
C       -1.621718    1.688688   -0.117448
H       -2.126183    2.648330   -0.169605
C       -2.263560    0.526077   -0.039967
H       -3.352143    0.505999   -0.037194
O       -0.242401    1.745578   -0.187460
N       -1.572736   -0.747210    0.026425
C       -1.958719   -1.581569   -1.148852
H       -1.670960   -1.069091   -2.068758
H       -1.441918   -2.542597   -1.090230
H       -3.042419   -1.761184   -1.160842
C        0.364394    3.010224    0.181709
H       -0.118221    3.813897   -0.380981
H        0.262233    3.174739    1.257749
H        1.413475    2.940434   -0.099660
C       -1.949404   -1.449245    1.287662
H       -1.436363   -2.413105    1.327868
H       -1.651093   -0.842399    2.144678
H       -3.033535   -1.621927    1.328999
Pd       0.619740   -0.248943   -0.016770
H        1.498183   -1.837741    0.089261
C        2.641856   -1.452489    0.047997
C        2.653065    0.015374   -0.049827
H        3.002315   -1.989803   -0.831288
H        3.024713   -1.869312    0.981554
H        2.947727    0.459161   -1.000855
H        2.969009    0.579479    0.827797

30
Pd-O-t_047, G=-838.705444 a.u.
C        0.728359    2.184890    0.000835
H        0.741477    3.276468    0.001227
C        1.852721    1.469335    0.000786
H        2.806288    1.995389    0.001156
N       -0.622041    1.621455    0.000059
P        1.783920   -0.351669   -0.000003
C       -1.330260    2.122112    1.220495
H       -1.329659    3.220268    1.238732
H       -2.361248    1.766294    1.204719
H       -0.825753    1.745516    2.111456
C       -1.328681    2.121968   -1.221354
H       -2.359692    1.766168   -1.206790
H       -1.327997    3.220123   -1.239741
H       -0.823035    1.745203   -2.111594
C        2.807126   -0.856541    1.449842
H        2.878885   -1.948618    1.475613
H        3.817290   -0.438225    1.388473
H        2.333522   -0.519875    2.376069
C        2.807439   -0.855528   -1.449982
H        3.817506   -0.437050   -1.388204
H        2.879428   -1.947582   -1.476375
H        2.333931   -0.518445   -2.376102
Pd      -0.605220   -0.569361   -0.000060
H       -0.907068   -2.366431   -0.000497
C       -2.118530   -2.380634   -0.000196
C       -2.650147   -1.009340    0.000240
H       -2.303651   -2.958997    0.907201
H       -2.304068   -2.958613   -0.907738
H       -3.119186   -0.652077    0.915821
H       -3.119520   -0.651642   -0.915017

22
Pd-O-t_048, G=-815.991658 a.u.
C       -1.856112    1.639325    0.000302
H       -2.546514    2.481837    0.000359
C       -2.362682    0.399070    0.000502
H       -3.438166    0.213371    0.000728
N       -1.521759   -0.789471    0.000117
C       -1.797196   -1.593201   -1.214192
H       -1.169109   -2.489844   -1.213181
H       -2.853563   -1.903768   -1.254011
H       -1.568846   -0.993699   -2.097381
C       -1.798845   -1.595279    1.212559
H       -1.170783   -2.491937    1.210852
H       -1.571660   -0.997364    2.097133
H       -2.855274   -1.905883    1.250435
S       -0.153804    2.071731   -0.000033
Pd       0.638883   -0.101820    0.000219
H        1.944728   -1.760333    0.000854
C        2.909682   -1.152821    0.000167
C        2.615965    0.331445   -0.000220
H        3.431709   -1.498883   -0.897277
H        3.432586   -1.498299    0.897330
H        2.912085    0.867639   -0.902784
H        2.912460    0.868229    0.901865

26
Pd-O-t_049, G=-855.643630 a.u.
C       -1.934312    1.415549   -0.227078
H       -2.626299    2.249905   -0.301813
C       -2.365593    0.175060   -0.003236
H       -3.434206   -0.013309    0.118784
N       -1.509079   -0.989398    0.088386
C       -1.827432   -1.915479   -1.040613
H       -1.196199   -2.803351   -0.956862
H       -2.881144   -2.224756   -1.011562
H       -1.625149   -1.415277   -1.989443
C       -1.770875   -1.674609    1.388390
H       -1.145116   -2.567809    1.450710
H       -1.523244   -1.001059    2.211208
H       -2.824834   -1.974216    1.470801
S       -0.218866    1.797566   -0.552027
C        0.152463    2.979169    0.809362
H       -0.022332    2.522490    1.783529
H        1.202122    3.260148    0.700098
H       -0.474034    3.864414    0.675404
Pd       0.655978   -0.321258   -0.042139
H        1.741324   -1.915096    0.265236
C        2.795121   -1.425053    0.152383
C        2.664401    0.034784   -0.123326
H        3.231743   -2.002870   -0.665458
H        3.261193   -1.665091    1.110910
H        2.952361    0.377809   -1.116858
H        2.971572    0.714141    0.672131

18
Pd-O-t_050, G=-739.508998 a.u.
C       -1.307115    2.078893    0.000038
H       -1.659108    3.119189    0.000263
C       -2.293039    1.009023    0.000042
H       -3.347424    1.272155    0.000069
O       -0.074618    1.898748   -0.000139
P       -1.677220   -0.556389    0.000096
C       -3.047786   -1.771686   -0.000133
H       -4.024997   -1.282935    0.001696
H       -2.955013   -2.412129   -0.885190
H       -2.952985   -2.414863    0.882698
Pd       0.712089   -0.122581    0.000023
H        1.794842   -1.626322    0.000240
C        2.877083   -1.106051    0.000070
C        2.718461    0.354804   -0.000161
H        3.305506   -1.530512   -0.910324
H        3.305666   -1.530224    0.910523
H        2.923477    0.904997   -0.917936
H        2.923563    0.905305    0.917409

14
Pd-O-t_051, G=-756.446068 a.u.
C       -2.060672    1.396426    0.000203
H       -2.746694    2.253608    0.000462
C       -2.638636    0.023439    0.000353
H       -3.724636   -0.068034    0.000811
O       -0.847400    1.599589   -0.000252
S       -1.691943   -1.306192   -0.000096
Pd       0.519329   -0.091853   -0.000108
H        1.909426   -1.297937    0.000318
C        2.844556   -0.542070    0.000394
C        2.348740    0.840292    0.000048
H        3.356704   -0.858179   -0.910781
H        3.356352   -0.857928    0.911853
H        2.423184    1.423563   -0.917713
H        2.422880    1.423977    0.917567

14
Pd-O-t_052, G=-818.686989 a.u.
C       -2.629499    0.271037   -0.000219
H       -3.703251    0.170048   -0.000239
C       -1.919835    1.416511   -0.000039
H       -2.505401    2.344186    0.000014
O       -0.621504    1.600183    0.000088
Cl      -1.766650   -1.292154   -0.000137
Pd       0.515180   -0.088903    0.000190
H        1.985321   -1.378718    0.000266
C        2.859675   -0.612648   -0.000157
C        2.321042    0.783740   -0.000489
H        3.412772   -0.886007   -0.902300
H        3.413154   -0.885446    0.901925
H        2.457743    1.369148   -0.909522
H        2.458157    1.369675    0.908144

14
Pd-O-t_053, G=-458.312171 a.u.
C       -2.626618   -0.348047   -0.000006
H       -3.620525   -0.766006   -0.000128
C       -2.226417    0.930696   -0.000051
H       -3.001544    1.703460   -0.000034
O       -0.982770    1.384508    0.000061
F       -1.630593   -1.346997    0.000044
Pd       0.356426   -0.134094   -0.000005
H        1.961534   -1.307576   -0.000045
C        2.749281   -0.463527    0.000003
C        2.071819    0.877868    0.000008
H        3.331173   -0.673969   -0.901097
H        3.331238   -0.674041    0.901036
H        2.165729    1.475650   -0.906988
H        2.165894    1.475785    0.906894

18
Pd-O-t_054, G=-473.568490 a.u.
C        1.769393    1.576146    0.037461
H        2.351857    2.502212    0.072085
C        2.410693    0.420435   -0.213835
H        3.467783    0.310075   -0.426457
O        0.469225    1.730663    0.236625
O        1.632821   -0.754408   -0.362116
C        2.144243   -1.870055    0.371164
H        3.163566   -2.099008    0.034684
H        2.155831   -1.662450    1.447882
H        1.494974   -2.722314    0.155767
Pd      -0.497354   -0.027123   -0.047079
H       -1.795868   -1.504444   -0.247734
C       -2.755126   -0.878567   -0.075716
C       -2.397976    0.558257    0.176045
H       -3.224035   -1.384915    0.772324
H       -3.321795   -1.050575   -0.994695
H       -2.578135    0.938000    1.182096
H       -2.679634    1.273757   -0.597115

22
Pd-O-t_055, G=-779.634896 a.u.
C       -0.948241    2.216339   -0.000200
H       -1.161159    3.294683   -0.000361
C       -1.994623    1.334198   -0.000322
H       -3.019726    1.694662   -0.000469
O        0.328001    1.949403    0.000008
C       -2.409360   -1.198302   -1.433959
H       -2.021177   -0.775663   -2.364926
H       -2.218780   -2.277271   -1.432709
H       -3.492114   -1.031176   -1.395129
C       -2.409591   -1.197649    1.434183
H       -2.021514   -0.774577    2.364998
H       -3.492323   -1.030435    1.395103
H       -2.219111   -2.276634    1.433492
P       -1.555919   -0.390419   -0.000011
Pd       0.826443   -0.058878    0.000044
H        1.707346   -1.697921   -0.000034
C        2.840636   -1.309327   -0.000033
C        2.883897    0.169546    0.000027
H        3.224361   -1.790107   -0.903240
H        3.224400   -1.790156    0.903131
H        3.205867    0.667659   -0.912880
H        3.206015    0.667566    0.912930

18
Pd-O-t_056, G=-796.573776 a.u.
C        2.335718    0.855309   -0.211633
H        3.391093    1.029224   -0.385470
C        1.487191    1.853023    0.160015
H        1.912699    2.851384    0.328651
O        0.196109    1.796747    0.342500
S        1.685604   -0.747750   -0.582904
C        2.162050   -1.756132    0.887558
H        1.785064   -1.295824    1.802427
H        1.731624   -2.754104    0.760851
H        3.251394   -1.835384    0.928862
Pd      -0.648077   -0.020977   -0.074917
H       -1.834265   -1.493496   -0.358221
C       -2.843631   -0.954754   -0.084780
C       -2.586235    0.462772    0.296613
H       -3.225224   -1.587042    0.720982
H       -3.423494   -1.087485   -1.001584
H       -2.723010    0.731404    1.343537
H       -2.923444    1.234992   -0.394013

18
Pd-O-t_057, G=-858.325856 a.u.
C       -2.340528   -1.160227   -0.000179
H       -3.147380   -1.879068   -0.000230
C       -2.503738    0.160143   -0.000607
H       -3.502964    0.586585   -0.001012
O       -1.465721    1.047886   -0.000902
C       -1.839804    2.452829    0.000963
H       -2.414080    2.678099    0.903127
H       -0.907499    3.014607    0.000149
H       -2.416611    2.679755   -0.899172
Cl      -0.741479   -1.911769    0.000435
Pd       0.647037    0.123528   -0.000090
H        1.967958    1.486915   -0.000570
C        2.936283    0.813852   -0.000108
C        2.537095   -0.610918    0.000152
H        3.439071    1.151051    0.908923
H        3.439490    1.150613   -0.909077
H        2.686704   -1.183812    0.915858
H        2.686692   -1.184133   -0.915356

18
Pd-O-t_058, G=-497.949115 a.u.
C       -2.066988   -1.561481    0.004329
H       -2.659781   -2.463688    0.009338
C       -2.486561   -0.305128   -0.075824
H       -3.543151   -0.066479   -0.137655
O       -1.600994    0.743460   -0.122018
C       -2.168920    2.056822    0.121879
H       -2.499895    2.132400    1.161037
H       -1.374229    2.773591   -0.078863
H       -3.002433    2.224621   -0.565474
F       -0.705670   -1.820453    0.077004
Pd       0.584516    0.045893   -0.013304
H        1.808393    1.431896   -0.078778
C        2.829166    0.811986   -0.026450
C        2.498541   -0.619382    0.056692
H        3.288757    1.240959    0.866394
H        3.313938    1.129463   -0.951993
H        2.640864   -1.131104    1.009525
H        2.667372   -1.243237   -0.822176

26
Pd-O-t_059, G=-819.285004 a.u.
C       -0.942874    2.221550   -0.081048
H       -1.057720    3.302248   -0.112062
C       -1.966882    1.364727   -0.044531
H       -2.974563    1.773153   -0.057605
O        0.374054    1.805444   -0.112305
C       -2.617687   -1.118445   -1.410407
H       -2.192898   -0.752468   -2.349036
H       -2.545058   -2.210626   -1.397317
H       -3.673768   -0.833740   -1.358168
C        1.367548    2.838398    0.116644
H        1.160209    3.690761   -0.535726
H        1.352701    3.141344    1.167015
H        2.330198    2.402345   -0.141783
C       -2.601360   -1.019907    1.493172
H       -2.530677   -2.110712    1.551709
H       -2.164956   -0.593697    2.400528
H       -3.657497   -0.736664    1.434473
P       -1.674247   -0.426527    0.014239
Pd       0.734219   -0.395342   -0.008540
H        1.223855   -2.078676    0.049412
C        2.469404   -1.973104    0.027155
C        2.836146   -0.567616   -0.028153
H        2.673310   -2.564186   -0.867190
H        2.699685   -2.499465    0.954908
H        3.205693   -0.164028   -0.969680
H        3.232916   -0.099140    0.871212

18
Pd-O-t_060, G=-796.575105 a.u.
C        2.159044    1.265012   -0.067079
H        2.945776    2.015067   -0.105423
C        2.506685   -0.015893   -0.220559
H        3.522217   -0.366715   -0.382452
O        1.535881   -1.022889   -0.278467
C        1.925328   -2.245442    0.354920
H        2.052648   -2.104221    1.434306
H        1.132255   -2.970020    0.161156
H        2.863477   -2.610184   -0.081883
S        0.528106    1.891539    0.167199
Pd      -0.560067   -0.138463   -0.046357
H       -2.125911   -1.620875   -0.164252
C       -2.973562   -0.877145   -0.054030
C       -2.444353    0.536609    0.091489
H       -3.522067   -1.227997    0.825519
H       -3.574302   -1.024818   -0.956656
H       -2.626251    1.007234    1.058662
H       -2.680345    1.211445   -0.732458

22
Pd-O-t_061, G=-836.228434 a.u.
C        2.312727    0.732564   -0.331825
H        3.198304    1.333043   -0.509286
C        2.420323   -0.574672   -0.075305
H        3.386567   -1.070708   -0.028234
O        1.338799   -1.374282    0.159261
C        1.601666   -2.798500    0.252058
H        2.370990   -2.981337    1.006863
H        0.664832   -3.260310    0.559578
H        1.912626   -3.182102   -0.723137
S        0.747066    1.564294   -0.519501
C        0.746157    2.693425    0.937568
H        1.567151    3.403732    0.814547
H       -0.203936    3.232089    0.919466
H        0.854548    2.132710    1.865900
Pd      -0.673916   -0.257477   -0.025544
H       -2.186871   -1.519052    0.256326
C       -3.046231   -0.758831    0.103048
C       -2.495570    0.604447   -0.168929
H       -3.599834   -0.837262    1.041768
H       -3.601988   -1.190177   -0.732716
H       -2.622492    1.352396    0.614535
H       -2.637643    1.005890   -1.172369

18
Pd-O-t_062, G=-1062.491681 a.u.
C       -1.635658    1.939082    0.000163
H       -2.157965    2.896867    0.000141
C       -2.428744    0.751222    0.000325
H       -3.511251    0.857237    0.000628
S        0.029600    2.047036   -0.000050
P       -1.644635   -0.749650   -0.000020
C       -2.898190   -2.085281    0.000029
H       -3.917041   -1.690283    0.002947
H       -2.748588   -2.715109   -0.885255
H       -2.744819   -2.718743    0.882029
Pd       0.710107   -0.247474   -0.000157
H        1.875000   -1.838035   -0.000230
C        2.906309   -1.290839    0.000441
C        2.729477    0.185847    0.000115
H        3.372423   -1.685159   -0.905757
H        3.371262   -1.684874    0.907347
H        2.976500    0.726747   -0.913007
H        2.976291    0.727152    0.913047

22
Pd-O-t_063, G=-1164.386690 a.u.
C        1.572241    2.128914   -0.000063
H        1.983415    3.131982   -0.000128
C        2.259819    0.992592   -0.000169
H        3.346369    1.083818   -0.000338
P        1.504169   -0.674853   -0.000077
C        2.280321   -1.500525    1.454477
H        1.955993   -2.545606    1.484663
H        3.372974   -1.471485    1.391750
H        1.957826   -1.010856    2.377384
C        2.281302   -1.501109   -1.453752
H        1.957108   -2.546237   -1.483705
H        1.959407   -1.011883   -2.377102
H        3.373907   -1.471931   -1.390248
Cl      -0.207837    2.202118   -0.000022
Pd      -0.863274   -0.194774   -0.000070
H       -1.696056   -1.788936   -0.000722
C       -2.872692   -1.444824   -0.000285
C       -2.957117    0.012369    0.000262
H       -3.210469   -1.942103    0.910974
H       -3.211054   -1.941603   -0.911596
H       -3.245562    0.517994    0.920450
H       -3.245795    0.518719   -0.919454

22
Pd-O-t_064, G=-1102.634109 a.u.
C       -1.329583    2.165730    0.000005
H       -1.711794    3.187918   -0.000048
C       -2.201803    1.133133   -0.000006
H       -3.274955    1.319683   -0.000065
P       -1.560700   -0.550098   -0.000011
C       -2.381234   -1.385589   -1.436952
H       -2.119393   -2.449085   -1.451077
H       -3.471908   -1.290405   -1.385833
H       -2.028365   -0.928673   -2.365851
C       -2.381002   -1.385620    1.437032
H       -2.119113   -2.449107    1.451009
H       -2.027977   -0.928788    2.365913
H       -3.471690   -1.290478    1.386125
S        0.423233    2.101934    0.000011
Pd       0.810480   -0.207620    0.000004
H        1.799031   -1.946082    0.000243
C        2.877796   -1.518506   -0.000103
C        2.868912   -0.019482    0.000013
H        3.310384   -1.964691   -0.900212
H        3.311008   -1.964892    0.899611
H        3.221438    0.468870   -0.907522
H        3.221510    0.468777    0.907572

26
Pd-O-t_065, G=-1142.285627 a.u.
C       -1.058845    2.230407   -0.242433
H       -1.234082    3.302368   -0.312121
C       -2.045587    1.347905   -0.061656
H       -3.066973    1.720195    0.021679
P       -1.735048   -0.451395    0.069216
C       -2.749089   -1.187196   -1.285336
H       -2.693805   -2.278586   -1.219816
H       -3.797703   -0.881565   -1.209357
H       -2.352521   -0.878265   -2.256337
C       -2.635546   -0.936537    1.604754
H       -2.583940   -2.023783    1.721150
H       -2.165013   -0.473149    2.476288
H       -3.687716   -0.636463    1.559879
S        0.653503    1.768170   -0.532997
C        1.496945    2.716192    0.797656
H        2.567287    2.535540    0.679749
H        1.292300    3.779051    0.646597
H        1.160332    2.392435    1.782771
Pd       0.675351   -0.550143   -0.039543
H        1.138999   -2.353663    0.227513
C        2.324011   -2.269123    0.141739
C        2.738081   -0.870725   -0.099066
H        2.522913   -2.956694   -0.683167
H        2.630608   -2.680521    1.105924
H        3.125481   -0.620916   -1.085408
H        3.227533   -0.344712    0.719390

14
Pd-O-t_066, G=-1141.669167 a.u.
C        2.562493   -0.551217   -0.000106
H        3.557499   -0.997701   -0.000192
C        2.549066    0.786120   -0.000066
H        3.390177    1.464711   -0.000087
S        1.240660   -1.687549    0.000017
Cl       0.996313    1.683861    0.000073
Pd      -0.612184   -0.128822    0.000022
H       -2.015785   -1.278811    0.000421
C       -2.936495   -0.493638    0.000004
C       -2.433817    0.889825   -0.000175
H       -3.460341   -0.805936    0.905766
H       -3.459885   -0.806353   -0.905867
H       -2.543407    1.469356    0.915149
H       -2.543162    1.469132   -0.915674

18
Pd-O-t_067, G=-1119.563413 a.u.
C        2.483860    0.311965   -0.321102
C        2.415354   -1.004219   -0.028767
S        1.009575    1.288085   -0.537540
S        1.001711   -1.975870    0.262712
C        1.087624    2.411000    0.920825
H        1.972135    3.045663    0.820260
H        0.188967    3.032522    0.911072
H        1.140226    1.829441    1.841728
H        3.414773    0.830733   -0.530800
H        3.361768   -1.543366    0.030499
Pd      -0.676994   -0.246073   -0.035589
H       -2.315890   -1.198668    0.255022
C       -3.071320   -0.310102    0.108277
C       -2.355043    0.963805   -0.186473
H       -3.611954   -0.322147    1.058081
H       -3.696758   -0.682485   -0.706905
H       -2.383848    1.728735    0.589952
H       -2.471104    1.368807   -1.191144

18
Pd-O-t_068, G=-1181.316381 a.u.
C        2.520950    0.377078   -0.181458
H        3.595966    0.220835   -0.240837
C        2.082542    1.611200    0.046409
H        2.719064    2.479235    0.171700
S        1.515901   -1.047957   -0.531910
C        2.083002   -2.212034    0.776424
H        1.539299   -3.144615    0.609605
H        3.152624   -2.392369    0.649150
H        1.868725   -1.817982    1.770145
Cl       0.374351    2.050487    0.180921
Pd      -0.757391   -0.135445   -0.060610
H       -1.919679   -1.564768   -0.173176
C       -2.968010   -1.005171   -0.008607
C       -2.729089    0.431071    0.189086
H       -3.348837   -1.540292    0.863839
H       -3.487120   -1.270275   -0.931995
H       -2.844599    0.842019    1.191591
H       -2.990198    1.114873   -0.618184

20
Pd-O-t_069, G=-996.669872 a.u.
C        1.613690   -0.761195    0.000077
C        1.821708    0.612357    0.000021
C        3.122856    1.110302   -0.000078
C        4.191818    0.212250   -0.000113
C        3.963882   -1.165918   -0.000047
C        2.660115   -1.666472    0.000043
H        3.291405    2.181902   -0.000130
H        5.206078    0.597367   -0.000189
H        4.799033   -1.858358   -0.000073
H        2.449315   -2.730585    0.000091
F        0.321806   -1.263946    0.000155
Cl       0.457753    1.740875    0.000128
Pd      -1.531697    0.070201   -0.000062
H       -3.160461    0.938493   -0.000315
C       -3.903169    0.000594    0.000017
C       -3.100629   -1.229815    0.000017
H       -4.473542    0.189339   -0.911960
H       -4.473159    0.189543    0.912183
H       -3.040146   -1.814478   -0.918835
H       -3.040130   -1.814439    0.918894

22
Pd-O-t_070, G=-973.369456 a.u.
C       -3.900164    1.236349    0.000012
C       -4.576437   -0.005885    0.000126
C       -4.013158   -1.264701    0.000061
C       -2.547369    1.512273   -0.000070
C       -2.641541   -1.596260   -0.000072
C       -1.405908    0.652234   -0.000137
C       -1.543375   -0.769749   -0.000062
H       -4.542445    2.113469   -0.000007
H       -5.661882    0.043427    0.000258
H       -4.694037   -2.111001    0.000125
H       -2.290546    2.568733   -0.000095
H       -2.396183   -2.655371   -0.000136
F       -0.367480   -1.464429   -0.000023
S        0.120249    1.446242   -0.000101
Pd       1.725137   -0.244271    0.000048
H        3.447710   -1.339632    0.000913
C        4.169446   -0.448035   -0.000289
C        3.413554    0.847420    0.000283
H        4.761148   -0.609743   -0.904600
H        4.763157   -0.609403    0.902792
H        3.454980    1.447544   -0.908928
H        3.454835    1.446574    0.910154

20
Pd-O-t_071, G=-934.905451 a.u.
C        1.593510   -0.740095   -0.000661
C        1.677599    0.652208   -0.000130
C        2.995030    1.160172    0.000902
C        4.105400    0.319534    0.001344
C        3.952902   -1.071006    0.000771
C        2.666552   -1.612862   -0.000210
H        3.125390    2.238288    0.001335
H        5.101101    0.754736    0.002112
H        4.817751   -1.727047    0.001238
H        2.489198   -2.683680   -0.000611
F        0.320038   -1.332185   -0.001577
S        0.278789    1.736607   -0.000898
Pd      -1.432902    0.046681   -0.000256
H       -2.899511    0.988107    0.001596
C       -3.758942    0.079453    0.001830
C       -3.105605   -1.222462    0.000871
H       -4.297563    0.355137   -0.906265
H       -4.296039    0.354617    0.911001
H       -3.114223   -1.806468   -0.917886
H       -3.112255   -1.806699    0.919499

24
Pd-O-t_072, G=-974.563486 a.u.
C        1.558841   -0.894756    0.224010
C        1.729181    0.416147   -0.216410
C        3.027217    0.818345   -0.563177
C        4.096061   -0.069667   -0.442161
C        3.881305   -1.373282    0.012585
C        2.594905   -1.802096    0.349270
H        3.188988    1.826515   -0.932479
H        5.095542    0.254806   -0.712440
H        4.712190   -2.065855    0.100243
H        2.395182   -2.809729    0.697601
F        0.285267   -1.340798    0.555394
S        0.354413    1.561757   -0.383620
C        0.450403    2.497528    1.202460
H        1.401256    3.032661    1.236073
H       -0.371907    3.217070    1.187626
H        0.354377    1.831255    2.060728
Pd      -1.507769   -0.070658   -0.073223
H       -3.053143    0.714443   -0.545336
C       -3.843726   -0.199185   -0.371555
C       -3.109195   -1.364210    0.113673
H       -4.262129   -0.281147   -1.376531
H       -4.522229    0.270945    0.342938
H       -2.935408   -2.196576   -0.568270
H       -3.193292   -1.637997    1.165313

26
Pd-O-t_073, G=-1030.140833 a.u.
C        4.495703   -0.054099    0.307858
C        3.903857   -1.279175    0.412820
C        2.539845   -1.612562    0.149674
C        3.868625    1.163439   -0.098627
C        1.471385   -0.800864   -0.089765
C        2.548589    1.456895   -0.282915
C        1.340944    0.657197   -0.101173
H        5.562979    0.002050    0.503447
H        4.533917   -2.120824    0.686071
H        2.325414   -2.677961    0.160985
H        4.551230    1.990852   -0.278650
H        2.351207    2.472164   -0.607991
N        0.154770    1.212521   -0.021124
C        0.041454    2.674798   -0.008821
H        0.254558    3.102218   -0.997986
H       -0.979901    2.946027    0.257111
H        0.716194    3.132594    0.724417
Cl      -0.043737   -1.714250   -0.392412
Pd      -1.669740    0.038138    0.018992
H       -3.071825    1.209985    0.304319
C       -3.989744    0.444474    0.317281
C       -3.483553   -0.923406    0.106033
H       -4.606880    0.846451   -0.488872
H       -4.410816    0.642032    1.305174
H       -3.689493   -1.399473   -0.852496
H       -3.491019   -1.606030    0.955496

26
Pd-O-t_074, G=-669.777331 a.u.
C        4.449474   -0.310186   -0.000820
C        3.801548   -1.512674   -0.000312
C        2.393138   -1.735781    0.000355
C        3.856857    0.989520   -0.000640
C        1.377681   -0.836376    0.000570
C        2.546017    1.381465   -0.000175
C        1.310126    0.617590    0.000320
H        5.535543   -0.332897   -0.001375
H        4.410080   -2.412182   -0.000455
H        2.067493   -2.772923    0.000691
H        4.571698    1.809199   -0.000964
H        2.399031    2.454608   -0.000306
N        0.121078    1.182015    0.000576
C        0.012785    2.643291    0.000573
H        0.475084    3.085121   -0.891799
H       -1.041251    2.918563    0.002521
H        0.478291    3.085635    0.891007
F        0.129765   -1.441151    0.001108
Pd      -1.655932   -0.052041   -0.000011
H       -3.124214    0.974330   -0.001099
C       -4.002221    0.126624   -0.000795
C       -3.370754   -1.191946   -0.000586
H       -4.535966    0.404652   -0.911465
H       -4.535680    0.404922    0.909958
H       -3.395102   -1.779063   -0.918713
H       -3.395461   -1.778991    0.917582

34
Pd-O-t_075, G=-704.456829 a.u.
C        3.483653   -1.278747   -0.941278
C        2.161361   -1.543154   -0.452988
C        1.226646   -0.698412    0.070928
C        4.248676   -0.166376   -0.749218
C        1.341428    0.769445    0.177846
C        3.874197    1.009142   -0.024564
C        2.636930    1.402439    0.388970
H        3.946645   -2.110867   -1.465184
H        1.878126   -2.585360   -0.542806
H        5.264862   -0.188021   -1.133442
H        4.686751    1.696945    0.199098
C        0.241287    2.909659    0.277256
H        0.961263    3.365039   -0.413526
H       -0.752753    3.291267    0.042454
H        0.490386    3.229498    1.298463
H        2.590086    2.355615    0.907161
C       -0.401221   -2.595137    0.096174
H       -0.373485   -2.645951   -0.993161
H        0.285451   -3.335693    0.524769
H       -1.409403   -2.824619    0.440311
C       -0.089118   -1.187310    2.050129
H        0.111097   -0.176236    2.403263
H       -1.076714   -1.498093    2.394463
H        0.670917   -1.873759    2.443177
N        0.226065    1.452247    0.163373
N       -0.067015   -1.217976    0.546576
Pd      -1.527770    0.236002   -0.112825
H       -2.899053    1.372236   -0.665009
C       -3.767070    0.572664   -0.805524
C       -3.264347   -0.783621   -0.480072
H       -4.031259    0.733909   -1.852868
H       -4.527895    0.964662   -0.127206
H       -3.150250   -1.480289   -1.310700
H       -3.655240   -1.249823    0.425116

24
Pd-O-t_076, G=-606.493368 a.u.
C        3.785909   -1.191680    0.000285
C        2.555309   -1.766670    0.000058
C        1.383054   -0.926714   -0.000218
C        1.560945    0.582064   -0.000113
C        2.918497    1.108261    0.000101
C        3.968082    0.252282    0.000318
H        4.673353   -1.818046    0.000466
H        2.407388   -2.840975    0.000038
H        3.086898    2.177816    0.000230
H        4.982020    0.639897    0.000565
O        0.232066   -1.415645   -0.000554
N        0.448293    1.250046   -0.000150
C        0.387588    2.702660   -0.000176
H       -0.183939    3.015625   -0.881301
H       -0.181210    3.015784    0.882684
H        1.357255    3.203552   -0.001736
Pd      -1.358957   -0.021437   -0.000067
H       -2.906083    0.990408    0.000711
C       -3.717135    0.108932    0.000550
C       -3.022844   -1.192612    0.000125
H       -4.275989    0.344140   -0.907443
H       -4.275802    0.343700    0.908773
H       -3.041652   -1.784866   -0.914513
H       -3.041217   -1.785251    0.914523

26
Pd-O-t_077, G=-645.402343 a.u.
C        3.623875   -1.586718   -0.001159
C        2.239414   -1.768800   -0.000447
C        1.170847   -0.851931    0.000051
C        4.362421   -0.411801   -0.000410
C        1.281860    0.630678    0.000038
C        3.839296    0.889169    0.001519
C        2.527644    1.332912    0.002016
H        4.200595   -2.510514   -0.002218
H        1.889047   -2.798038   -0.000724
H        5.445310   -0.504784   -0.001017
H        4.581497    1.686661    0.002873
O       -0.017472   -1.365548    0.000502
N        0.109556    1.257407   -0.001177
H        2.430168    2.413002    0.004018
C        0.058667    2.708765   -0.001508
H        0.539942    3.143389    0.888630
H        0.546057    3.143239   -0.888365
H       -0.985763    3.026953   -0.005181
Pd      -1.571486   -0.042355   -0.000117
H       -3.140910    0.958190   -0.000585
C       -3.927316    0.066669    0.000462
C       -3.221712   -1.240950    0.000835
H       -4.502700    0.289273   -0.901482
H       -4.501450    0.290254    0.902961
H       -3.285583   -1.837835   -0.908716
H       -3.284927   -1.836907    0.911040

30
Pd-O-t_078, G=-685.039138 a.u.
C        3.740011   -1.301934   -0.436673
C        2.357962   -1.572377   -0.213778
C        1.316049   -0.727929    0.057530
C        4.411668   -0.121246   -0.288297
C        1.307894    0.743527    0.102962
C        3.851200    1.121530    0.120938
C        2.542794    1.480360    0.293216
H        4.326472   -2.170111   -0.725012
H        2.106862   -2.623516   -0.296197
H        5.483871   -0.132094   -0.461960
H        4.572590    1.913402    0.309905
O        0.052948   -1.254741    0.283023
N        0.142745    1.348508    0.037707
H        2.392414    2.505575    0.611824
C        0.070700    2.809803    0.063003
H       -0.948792    3.115813   -0.171749
H        0.321313    3.209434    1.055181
H        0.742340    3.264552   -0.675562
C       -0.124136   -2.676220    0.489591
H        0.576563   -3.026341    1.251490
H       -1.146836   -2.792695    0.841419
H        0.014448   -3.218601   -0.449660
Pd      -1.611223    0.124543   -0.027934
H       -3.022938    1.213267   -0.258751
C       -3.925840    0.401918   -0.292106
C       -3.368173   -0.945418   -0.123385
H       -4.350401    0.624832   -1.272652
H       -4.544369    0.770097    0.528577
H       -3.359437   -1.603507   -0.992138
H       -3.551392   -1.452800    0.824101

34
Pd-O-t_079, G=-991.112288 a.u.
C       -3.794197    1.043280   -0.847661
C       -2.448076    1.376505   -0.481256
C       -1.423086    0.591105   -0.031277
C       -4.462123   -0.116597   -0.587402
C       -1.427072   -0.872659    0.142379
C       -3.955298   -1.261346    0.109970
C       -2.672257   -1.578276    0.438823
H       -4.352263    1.841239   -1.330619
H       -2.221833    2.432326   -0.610488
H       -5.507242   -0.165839   -0.881829
H       -4.707118   -1.992255    0.399936
C       -0.224903   -2.953000    0.302962
H       -0.946200   -3.470092   -0.341196
H        0.774692   -3.306038    0.045944
H       -0.421534   -3.237744    1.345834
H       -2.543873   -2.514305    0.973298
C        0.350063    2.927888   -0.621583
H        0.247999    2.728853   -1.691717
H       -0.396365    3.664914   -0.308006
H        1.344194    3.348923   -0.442417
C        0.145547    1.880781    2.093013
H       -0.007830    1.004487    2.728223
H        1.094351    2.349110    2.372046
H       -0.670934    2.592985    2.252245
N       -0.274345   -1.500173    0.124684
P        0.223730    1.360943    0.327081
Pd       1.583731   -0.376723   -0.102710
H        3.133880   -1.683694   -0.535708
C        3.952730   -0.886130   -0.615752
C        3.406074    0.498893   -0.373305
H        4.340598   -1.034016   -1.626967
H        4.683794   -1.206456    0.131079
H        3.416924    1.166219   -1.235747
H        3.767193    0.995044    0.528273

24
Pd-O-t_080, G=-929.474281 a.u.
C        1.561335   -0.848982    0.000075
C        1.590984    0.650181    0.000075
C        2.898199    1.297127   -0.000212
C        4.033771    0.556453   -0.000402
C        3.986319   -0.885887   -0.000329
C        2.798101   -1.561002   -0.000133
H        2.961614    2.377073   -0.000395
H        5.001841    1.047340   -0.000665
H        4.920100   -1.440185   -0.000479
H        2.772054   -2.645645   -0.000138
N        0.440290    1.264965    0.000220
C        0.304756    2.712278    0.000473
H        1.241244    3.271491    0.001047
H       -0.281726    2.995300   -0.881860
H       -0.282471    2.994838    0.882457
S        0.115420   -1.708971    0.000422
Pd      -1.396239    0.055904    0.000058
H       -3.010958    1.223097   -0.000827
C       -3.809791    0.379885   -0.000777
C       -3.157561   -0.964819   -0.000118
H       -4.381924    0.600452   -0.905103
H       -4.382511    0.601063    0.903024
H       -3.247524   -1.559791   -0.909233
H       -3.248161   -1.559228    0.909299

26
Pd-O-t_081, G=-968.390907 a.u.
C        4.523999   -0.125210   -0.000313
C        3.889752   -1.348810   -0.000782
C        2.510356   -1.633863   -0.000524
C        3.887804    1.132702    0.000523
C        1.378509   -0.822612   -0.000001
C        2.549440    1.456110    0.000711
C        1.348102    0.656492    0.000078
H        5.611014   -0.123015   -0.000501
H        4.532387   -2.227284   -0.001332
H        2.280433   -2.697543   -0.000787
H        4.558856    1.990466    0.001091
H        2.365753    2.523873    0.001477
N        0.154082    1.231012   -0.000272
C        0.041614    2.683987   -0.000416
H        0.503140    3.139076   -0.889680
H       -1.015872    2.955027   -0.001464
H        0.501389    3.139101    0.889750
S       -0.138427   -1.697043    0.000470
Pd      -1.621474    0.042179    0.000118
H       -3.280148    1.233296    0.000305
C       -4.061883    0.391092   -0.000939
C       -3.394471   -0.960948    0.000371
H       -4.648953    0.599523   -0.900284
H       -4.651951    0.600041    0.896350
H       -3.535516   -1.556210   -0.902617
H       -3.535821   -1.554595    0.904388

30
Pd-O-t_082, G=-1008.038704 a.u.
C       -4.399503    0.042481   -0.657686
C       -3.740757   -1.103669   -0.992658
C       -2.403032   -1.474171   -0.637326
C       -3.889804    1.131066    0.122530
C       -1.390479   -0.725056   -0.106713
C       -2.608933    1.412413    0.491798
C       -1.362265    0.718384    0.175082
H       -5.440024    0.124555   -0.960660
H       -4.297382   -1.859041   -1.540638
H       -2.157330   -2.513607   -0.844181
H       -4.637766    1.850237    0.449161
H       -2.481254    2.310727    1.087671
N       -0.203369    1.326341    0.222328
C       -0.139646    2.762923    0.501315
H       -0.363875    2.977574    1.555281
H        0.871854    3.116147    0.299394
H       -0.834741    3.333981   -0.125798
S        0.159330   -1.636955    0.164198
C        0.109812   -1.880058    1.991174
H        1.051835   -2.358444    2.267999
H        0.008871   -0.925014    2.507611
H       -0.725183   -2.543355    2.226564
Pd       1.609386    0.172339   -0.128547
H        3.052133    1.427376   -0.469675
C        3.906747    0.655482   -0.672751
C        3.392557   -0.737883   -0.543088
H        4.650215    0.937901    0.076255
H        4.225128    0.930799   -1.680849
H        3.750106   -1.316016    0.309277
H        3.321770   -1.326008   -1.457758

24
Pd-O-t_083, G=-991.675202 a.u.
C        1.683375   -0.784472   -0.000016
C        1.531212    0.627730   -0.000006
C        2.783180    1.320051   -0.000031
C        4.002049    0.653107    0.000198
C        4.078223   -0.743459    0.000385
C        2.885236   -1.469993    0.000269
H        2.776457    2.403753   -0.000249
H        4.917150    1.240984    0.000213
H        5.033195   -1.258522    0.000667
H        2.889843   -2.555997    0.000335
N        0.313862    1.224681    0.000043
C        0.285501    2.674872   -0.000320
H        0.775389    3.110579   -0.888217
H       -0.752745    3.017753   -0.000181
H        0.775709    3.110998    0.887196
Cl       0.172373   -1.776154   -0.000281
Pd      -1.412553    0.033402   -0.000131
H       -2.809464    1.241888   -0.000364
C       -3.736092    0.488392    0.000992
C       -3.251096   -0.909588   -0.000065
H       -4.263753    0.804302   -0.901837
H       -4.261186    0.803614    0.905522
H       -3.400137   -1.486203   -0.912744
H       -3.399903   -1.487627    0.911731

32
Pd-O-t_084, G=-665.991546 a.u.
C        2.880060   -1.077426   -0.039484
C        1.595411   -0.545139    0.004457
C        1.370864    0.861514    0.023500
C        2.532045    1.683699   -0.030937
C        3.808303    1.133493   -0.078718
C        4.004677   -0.249662   -0.080934
H        3.012673   -2.157086   -0.045955
H        2.420769    2.761705   -0.034659
H        4.666021    1.801693   -0.117643
H        5.002385   -0.675716   -0.119434
C       -0.102941    2.782616    0.079488
H       -1.165694    3.004360    0.181013
H        0.420991    3.283707    0.911017
H        0.250350    3.247466   -0.857939
C        0.354440   -2.309300   -1.145311
H       -0.574329   -2.888680   -1.120209
H        0.372711   -1.697860   -2.049565
H        1.201184   -3.009898   -1.172524
N        0.100575    1.350556    0.103402
N        0.411508   -1.421582    0.039996
C        0.377118   -2.224598    1.285730
H       -0.546703   -2.811692    1.315954
H        1.233011   -2.911987    1.347633
H        0.401901   -1.550255    2.143774
Pd      -1.351641   -0.038671   -0.000672
H       -2.988106   -1.157487   -0.082794
C       -3.761628   -0.296451   -0.107019
C       -3.065934    1.036924   -0.059057
H       -4.389322   -0.513485    0.762051
H       -4.309301   -0.490614   -1.033563
H       -3.223674    1.620644    0.849360
H       -3.148445    1.647230   -0.959662

26
Pd-O-t_085, G=-645.402343 a.u.
C        3.623878   -1.586714   -0.001171
C        2.239417   -1.768798   -0.000441
C        1.170850   -0.851931    0.000059
C        4.362422   -0.411796   -0.000429
C        1.281860    0.630678    0.000043
C        3.839295    0.889174    0.001514
C        2.527643    1.332915    0.002026
H        4.200600   -2.510509   -0.002238
H        1.889052   -2.798037   -0.000710
H        5.445312   -0.504776   -0.001051
H        4.581495    1.686666    0.002869
O       -0.017469   -1.365550    0.000523
N        0.109556    1.257404   -0.001174
C        0.058661    2.708761   -0.001507
H        0.546052    3.143238   -0.888364
H       -0.985770    3.026946   -0.005182
H        0.539933    3.143388    0.888632
H        2.430164    2.413005    0.004039
Pd      -1.571486   -0.042360   -0.000115
H       -3.140904    0.958197   -0.000611
C       -3.927313    0.066683    0.000439
C       -3.221718   -1.240943    0.000833
H       -4.502691    0.289279   -0.901511
H       -4.501454    0.290279    0.902930
H       -3.285590   -1.837839   -0.908711
H       -3.284952   -1.836890    0.911042

28
Pd-O-t_086, G=-646.561358 a.u.
C        2.689136   -1.447905    0.002350
C        1.522577   -0.704661    0.001670
C        1.495636    0.720916   -0.000897
C        2.770747    1.344931    0.001257
C        3.951527    0.601520    0.002652
C        3.930080   -0.790695    0.002755
H        2.658322   -2.532112    0.003668
H        2.825479    2.427667    0.000534
H        4.903404    1.127853    0.003527
H        4.848481   -1.369179    0.003880
C        0.308440    2.811819   -0.004063
H       -0.719719    3.185183   -0.008654
H        0.808983    3.233077    0.886061
H        0.817130    3.235381   -0.888357
C        0.144808   -2.725315   -0.008316
H       -0.917774   -2.962899   -0.009547
H        0.620447   -3.130335   -0.908622
H        0.621353   -3.146180    0.884191
N        0.296541    1.365995   -0.006831
O        0.240172   -1.302189    0.004490
Pd      -1.362380    0.115846    0.000053
H       -2.765509    1.233761    0.005548
C       -3.677274    0.431417    0.005912
C       -3.146254   -0.943428    0.000474
H       -4.208509    0.743245   -0.895887
H       -4.203808    0.737925    0.912269
H       -3.278450   -1.521428   -0.914362
H       -3.274072   -1.526906    0.912458

32
Pd-O-t_087, G=-952.629900 a.u.
C        3.062101    0.722612   -0.000831
C        1.717679    0.334536   -0.000056
C        1.340152   -1.048890    0.000360
C        2.417781   -1.987602   -0.000543
C        3.741760   -1.571423   -0.001352
C        4.091116   -0.214689   -0.001436
H        3.308610    1.783642   -0.001037
H        2.206418   -3.049733   -0.000670
H        4.524523   -2.327508   -0.002014
H        5.131076    0.096836   -0.002101
C       -0.255933   -2.852032    0.002109
H       -1.331909   -3.016277    0.004554
H        0.156381   -3.359023   -0.887054
H        0.160287   -3.359008    0.889423
C        0.626221    2.644305    1.442652
H       -0.136925    3.430052    1.453401
H        0.544650    2.066242    2.367458
H        1.616325    3.111864    1.404866
N        0.028825   -1.428100    0.001733
C        0.627126    2.646474   -1.439890
H       -0.136008    3.432239   -1.449854
H        1.617185    3.114009   -1.400774
H        0.546127    2.069885   -2.365667
P        0.352142    1.515723    0.000427
Pd      -1.464633   -0.014792   -0.000169
H       -3.048583    1.016338   -0.001741
C       -3.845950    0.139386   -0.002053
C       -3.174726   -1.187605   -0.001068
H       -4.418870    0.369325   -0.904165
H       -4.420261    0.369926    0.899020
H       -3.256208   -1.779329   -0.912128
H       -3.257595   -1.778608    0.910342

26
Pd-O-t_088, G=-968.390906 a.u.
C        3.887787    1.132719   -0.000266
C        4.524001   -0.125183    0.000064
C        3.889769   -1.348792    0.000298
C        2.549418    1.456118   -0.000304
C        2.510372   -1.633844    0.000239
C        1.348091    0.656493   -0.000028
C        1.378518   -0.822598    0.000029
H        4.558831    1.990490   -0.000526
H        5.611016   -0.122967    0.000097
H        4.532405   -2.227264    0.000514
H        2.365734    2.523882   -0.000622
H        2.280454   -2.697526    0.000374
S       -0.138413   -1.697061   -0.000116
N        0.154058    1.231003    0.000133
C        0.041583    2.683977    0.000240
H        0.501793    3.139103   -0.889694
H       -1.015903    2.955016    0.000779
H        0.502673    3.139059    0.889735
Pd      -1.621472    0.042161   -0.000052
H       -3.280109    1.233335   -0.000294
C       -4.061847    0.391136    0.000370
C       -3.394482   -0.960937   -0.000269
H       -4.651192    0.599936   -0.897422
H       -4.649645    0.599712    0.899213
H       -3.535732   -1.554967   -0.904044
H       -3.535655   -1.555781    0.902976

28
Pd-O-t_089, G=-969.568714 a.u.
C       -1.628729   -0.641652   -0.218778
C       -1.540633    0.763508    0.042276
C       -2.801399    1.435693    0.116370
C       -3.999757    0.764182   -0.078672
C       -4.044354   -0.609088   -0.359129
C       -2.838709   -1.302863   -0.432675
H       -2.820963    2.499841    0.322138
H       -4.928584    1.327917   -0.018369
H       -4.988386   -1.118802   -0.522813
H       -2.830914   -2.367496   -0.657646
N       -0.336871    1.362328    0.192508
C       -0.317266    2.786618    0.459947
H       -0.844174    3.054128    1.392435
H        0.718741    3.121831    0.566282
H       -0.773958    3.380618   -0.351004
S       -0.105931   -1.584250   -0.294995
C       -0.059765   -2.370179    1.373493
H       -0.881196   -3.088296    1.434304
H        0.896237   -2.890455    1.472305
H       -0.162446   -1.610536    2.149042
Pd       1.389235    0.185645   -0.079637
H        2.908871    1.412166    0.012414
C        3.763866    0.640558   -0.164705
C        3.208405   -0.740249   -0.333815
H        4.386194    0.777272    0.723896
H        4.259704    1.044424   -1.051493
H        3.442317   -1.448155    0.463178
H        3.316788   -1.181594   -1.324863

28
Pd-O-t_090, G=-1031.353736 a.u.
C        1.652379   -0.900960    0.000031
C        1.626477    0.496392   -0.000002
C        2.868464    1.149300   -0.000133
C        4.064951    0.436216   -0.000241
C        4.050028   -0.959085   -0.000214
C        2.833332   -1.638229   -0.000074
H        2.900734    2.234043   -0.000147
H        5.007901    0.973301   -0.000344
H        4.977388   -1.522560   -0.000300
H        2.799114   -2.722440   -0.000049
N        0.377109    1.268351    0.000128
C        0.295333    2.120031   -1.225572
H       -0.654028    2.660787   -1.217086
H        1.112310    2.850206   -1.266593
H        0.341800    1.483671   -2.111549
C        0.295501    2.119825    1.225977
H       -0.653857    2.660590    1.217718
H        0.342081    1.483318    2.111842
H        1.112500    2.849978    1.267001
Cl       0.136675   -1.850458    0.000226
Pd      -1.468169   -0.046474    0.000002
H       -2.930145    1.117591   -0.000146
C       -3.820412    0.327785   -0.000310
C       -3.261285   -1.039005   -0.000143
H       -4.356706    0.612055   -0.908140
H       -4.357068    0.612140    0.907283
H       -3.348939   -1.624661   -0.915116
H       -3.349164   -1.624530    0.914893

28
Pd-O-t_091, G=-670.985999 a.u.
C        1.510888   -0.987307    0.000131
C        1.592382    0.402364   -0.000030
C        2.881132    0.954613   -0.000280
C        4.009992    0.136002   -0.000354
C        3.876073   -1.254693   -0.000170
C        2.606335   -1.832465    0.000070
H        3.004638    2.032925   -0.000416
H        4.996794    0.587235   -0.000559
H        4.754285   -1.891884   -0.000230
H        2.458795   -2.907029    0.000197
N        0.381045    1.230037    0.000098
C        0.332111    2.085053   -1.223774
H       -0.597766    2.658658   -1.216582
H        1.175924    2.784649   -1.259158
H        0.359495    1.449849   -2.111413
C        0.332019    2.084404    1.224456
H       -0.597754    2.658177    1.217394
H        0.359129    1.448702    2.111748
H        1.175980    2.783791    1.260365
F        0.254415   -1.586910    0.000346
Pd      -1.426556   -0.125699   -0.000014
H       -2.917820    0.893903   -0.000390
C       -3.778182    0.035565   -0.000334
C       -3.126443   -1.276649   -0.000211
H       -4.318859    0.301427   -0.910701
H       -4.318951    0.301583    0.909931
H       -3.143524   -1.864643   -0.917992
H       -3.143688   -1.864579    0.917607

30
Pd-O-t_092, G=-685.059029 a.u.
C       -3.589767   -1.717275    0.050311
C       -2.258968   -1.832557    0.356121
C       -1.179390   -0.881635    0.266351
C       -4.304387   -0.593537   -0.441653
C       -1.356068    0.548973    0.017486
C       -3.815471    0.672092   -0.647021
C       -2.509312    1.174280   -0.395835
H       -4.176752   -2.623574    0.178999
H       -1.906448   -2.809048    0.678220
H       -5.354896   -0.756887   -0.666365
H       -4.521423    1.411497   -1.015838
O       -0.013031   -1.358740    0.446927
N       -0.144531    1.331662    0.247299
C       -0.058173    1.688001    1.699286
H       -0.097531    0.781615    2.306398
H        0.890647    2.196887    1.882677
H       -0.885739    2.352143    1.982545
H       -2.425776    2.242975   -0.565288
C       -0.008258    2.553141   -0.582080
H        0.997117    2.951355   -0.431121
H       -0.135544    2.298243   -1.636244
H       -0.723223    3.338317   -0.302217
Pd       1.595451   -0.135816   -0.050823
H        3.162611    0.731835   -0.539521
C        3.892703   -0.208550   -0.584290
C        3.140356   -1.436712   -0.243898
H        4.660273    0.083998    0.135133
H        4.248834   -0.148706   -1.614762
H        3.344859   -1.909398    0.716337
H        2.928604   -2.142732   -1.046289

28
Pd-O-t_093, G=-646.598006 a.u.
C        3.734358   -1.368382    0.000428
C        2.441000   -1.873062   -0.000131
C        1.318453   -1.009201   -0.000166
C        1.569819    0.384301    0.000158
C        2.876948    0.879892    0.000736
C        3.967946    0.013304    0.000948
H        4.574743   -2.058847    0.000517
H        2.251465   -2.942381   -0.000506
H        3.047363    1.954311    0.001035
H        4.980167    0.406411    0.001486
O        0.099505   -1.524749   -0.000967
N        0.403098    1.282669   -0.000334
C        0.370209    2.129371    1.215284
H        1.234377    2.807763    1.261767
H       -0.545507    2.729275    1.214836
H        0.378548    1.486935    2.097979
C        0.370930    2.128587   -1.216533
H        1.235324    2.806667   -1.263019
H        0.379510    1.485559   -2.098796
H       -0.544650    2.728707   -1.216965
Pd      -1.353839   -0.123244   -0.000122
H       -2.986710    0.900304    0.000909
C       -3.741295    0.005184    0.001323
C       -3.001969   -1.294904    0.000114
H       -4.329853    0.201577   -0.898827
H       -4.328011    0.200780    0.902847
H       -3.063543   -1.893922   -0.908395
H       -3.062740   -1.895168    0.907846

32
Pd-O-t_094, G=-686.250471 a.u.
C        2.640797    1.618247   -0.000049
C        1.488861    0.830662    0.000339
C        1.576908   -0.570754    0.000012
C        2.844311   -1.160420   -0.000612
C        4.001191   -0.382893   -0.001000
C        3.894898    1.005949   -0.000733
H        2.578098    2.698988    0.000185
H        2.931468   -2.242345   -0.000813
H        4.974816   -0.861520   -0.001513
H        4.785841    1.625735   -0.001044
C        0.298521   -2.246026    1.224334
H       -0.637250   -2.810452    1.218037
H        1.134753   -2.954546    1.262912
H        0.331900   -1.609310    2.110637
C        0.082495    2.832218    0.000379
H       -0.985533    3.037057    0.000930
H        0.544446    3.247753    0.899856
H        0.543392    3.246672   -0.900142
N        0.359233   -1.393998    0.000433
C        0.298166   -2.247024   -1.222753
H        1.134265   -2.955712   -1.260968
H       -0.637672   -2.811328   -1.215755
H        0.331411   -1.611037   -2.109584
O        0.210919    1.392904    0.001209
Pd      -1.407679   -0.026064   -0.000006
H       -2.867371   -1.108833   -0.000902
C       -3.746907   -0.282450   -0.001050
C       -3.146673    1.061403   -0.000624
H       -4.284240   -0.563171    0.906843
H       -4.283614   -0.562898   -0.909400
H       -3.219850    1.647472    0.915680
H       -3.219044    1.647699   -0.916847

36
Pd-O-t_095, G=-992.311833 a.u.
C        1.464503   -0.935668    0.000021
C        1.719322    0.445657    0.000032
C        3.050936    0.894453    0.000086
C        4.113848   -0.003225    0.000128
C        3.851629   -1.374284    0.000108
C        2.537388   -1.836657    0.000050
H        3.258102    1.961073    0.000091
H        5.136325    0.361148    0.000170
H        4.669220   -2.088556    0.000137
H        2.361281   -2.907046    0.000024
N        0.076359   -1.472328   -0.000069
P        0.315103    1.620049   -0.000025
C       -0.140576   -2.306197   -1.225393
H        0.561889   -3.146383   -1.260586
H       -1.158182   -2.697594   -1.212349
H        0.000658   -1.685375   -2.111575
C       -0.140687   -2.306413    1.225088
H       -1.158281   -2.697830    1.211867
H        0.561784   -3.146596    1.260208
H        0.000447   -1.685743    2.111392
C        0.593981    2.724524   -1.451078
H       -0.187344    3.491015   -1.472422
H        1.569746    3.218532   -1.402129
H        0.533899    2.143831   -2.375682
C        0.593997    2.724701    1.450887
H        1.569733    3.218759    1.401842
H       -0.187367    3.491153    1.472176
H        0.533986    2.144108    2.375559
Pd      -1.485136    0.076170    0.000007
H       -2.956436    1.132192    0.000045
C       -3.832858    0.288944    0.000138
C       -3.252118   -1.060295    0.000121
H       -4.368464    0.574592   -0.907398
H       -4.368295    0.574623    0.907768
H       -3.336889   -1.643712   -0.915352
H       -3.336787   -1.643682    0.915618

30
Pd-O-t_096, G=-1008.037153 a.u.
C        3.860781   -1.522134   -0.000721
C        2.507451   -1.767849   -0.000340
C        1.363904   -0.898361    0.000173
C        4.546432   -0.283843   -0.000658
C        1.445047    0.543469   -0.000001
C        3.976446    0.966397   -0.000352
C        2.600353    1.303885   -0.000113
H        4.490533   -2.408298   -0.001079
H        2.238001   -2.821309   -0.000442
H        5.632073   -0.333235   -0.000872
H        4.655833    1.814535   -0.000305
N        0.177274    1.300704    0.000267
C        0.054232    2.139756   -1.228213
H        0.123141    1.500932   -2.111057
H       -0.922526    2.628324   -1.218143
H        0.826707    2.918045   -1.282614
H        2.433925    2.377469    0.000066
C        0.054083    2.138001    1.229973
H       -0.922495    2.626934    1.220329
H        0.122532    1.497863    2.111900
H        0.826882    2.915886    1.285686
S       -0.127234   -1.751212    0.000926
Pd      -1.665727   -0.051170   -0.000112
H       -3.333537    1.067096   -0.001581
C       -4.095073    0.197186   -0.001363
C       -3.388481   -1.125111   -0.000116
H       -4.680325    0.390001   -0.903869
H       -4.681217    0.391205    0.900306
H       -3.470758   -1.723390   -0.907400
H       -3.471538   -1.722121    0.907937

28
Pd-O-t_097, G=-969.596469 a.u.
C        1.545690   -0.942647    0.000117
C        1.644779    0.461444    0.000123
C        2.901717    1.079509   -0.000221
C        4.073396    0.327386   -0.000500
C        3.984890   -1.067991   -0.000426
C        2.741972   -1.689182   -0.000152
H        2.969296    2.164254   -0.000309
H        5.039655    0.823236   -0.000762
H        4.887632   -1.673442   -0.000642
H        2.675488   -2.773564   -0.000151
N        0.424292    1.288340    0.000306
C        0.358575    2.132207   -1.218712
H       -0.581748    2.692013   -1.218344
H        1.191085    2.848537   -1.268577
H        0.390610    1.487474   -2.099079
C        0.359382    2.133184    1.218631
H       -0.581128    2.692674    1.218621
H        0.392329    1.489191    2.099509
H        1.191670    2.849844    1.267247
S        0.006975   -1.825823    0.000558
Pd      -1.416713   -0.025353    0.000184
H       -3.170028    1.152691   -0.000079
C       -3.901284    0.278245   -0.000686
C       -3.165820   -1.044479   -0.000466
H       -4.504112    0.447002   -0.898352
H       -4.505242    0.446719    0.896278
H       -3.283693   -1.645762   -0.902822
H       -3.284466   -1.645916    0.901685

32
Pd-O-t_098, G=-1009.252936 a.u.
C        1.601880    0.745370   -0.224819
C        1.630037   -0.637053    0.016296
C        2.876374   -1.271265    0.101514
C        4.060231   -0.552641   -0.053895
C        4.020631    0.818999   -0.309509
C        2.790822    1.464765   -0.403272
H        2.928541   -2.339082    0.288257
H        5.012711   -1.068671    0.015398
H        4.938855    1.381287   -0.445561
H        2.749373    2.527671   -0.622940
N        0.391949   -1.416425    0.165349
C        0.325524   -2.045092    1.516906
H       -0.621648   -2.581816    1.612059
H        1.146361   -2.755211    1.675959
H        0.376501   -1.267231    2.281415
C        0.306430   -2.466594   -0.892788
H       -0.642599   -2.998256   -0.786436
H        0.347238   -1.993555   -1.875904
H        1.123550   -3.193803   -0.811707
S        0.051799    1.658641   -0.370612
C        0.037415    2.619074    1.202292
H        0.873733    3.321170    1.184064
H       -0.903420    3.173568    1.222803
H        0.108880    1.958035    2.066215
Pd      -1.437556   -0.107533   -0.075215
H       -2.991222   -1.303330    0.053955
C       -3.825486   -0.507025   -0.109630
C       -3.226958    0.849757   -0.287814
H       -4.430382   -0.619170    0.793332
H       -4.344563   -0.891186   -0.990877
H       -3.390219    1.565330    0.518538
H       -3.307903    1.297710   -1.278001

22
Pd-O-t_099, G=-1010.748423 a.u.
C       -3.579474    1.695224   -0.000117
C       -4.450206    0.574462    0.000009
C       -4.098445   -0.753440    0.000119
C       -2.209083    1.741651   -0.000087
C       -2.798034   -1.318858    0.000088
C       -1.208499    0.699622    0.000092
C       -1.566536   -0.709753    0.000028
H       -4.072495    2.664310   -0.000230
H       -5.513339    0.799106    0.000005
H       -4.908160   -1.477709    0.000210
H       -1.749098    2.726430   -0.000187
H       -2.776827   -2.405528    0.000134
O       -0.004403    1.098085    0.000139
Cl      -0.197569   -1.836526   -0.000055
Pd       1.725445   -0.073972   -0.000062
H        3.433646   -0.838296   -0.000275
C        4.077927    0.154790    0.000108
C        3.177507    1.330048    0.000135
H        4.670859    0.026793   -0.907860
H        4.670449    0.026454    0.908290
H        3.098783    1.917513   -0.914299
H        3.098684    1.917429    0.914613

22
Pd-O-t_100, G=-650.387729 a.u.
C       -3.618391    1.475486   -0.000016
C       -4.413410    0.299369   -0.000053
C       -3.984587   -1.007874   -0.000034
C       -2.251818    1.623211    0.000014
C       -2.651617   -1.486965   -0.000012
C       -1.202241    0.641762    0.000001
C       -1.485380   -0.776148   -0.000008
H       -4.178856    2.407261    0.000008
H       -5.488264    0.457959   -0.000066
H       -4.750412   -1.778115   -0.000024
H       -1.860491    2.637203    0.000055
H       -2.519709   -2.566320   -0.000002
O       -0.001761    1.062488    0.000040
F       -0.351469   -1.541053    0.000012
Pd       1.675609   -0.176582    0.000041
H        3.349215   -1.066952    0.000052
C        4.046196   -0.120941   -0.000133
C        3.215375    1.110115   -0.000052
H        4.633335   -0.277107   -0.907569
H        4.633670   -0.277042    0.907098
H        3.177956    1.703701   -0.913563
H        3.178083    1.703679    0.913481

26
Pd-O-t_101, G=-665.650225 a.u.
C        3.582527   -1.698813   -0.000225
C        4.390660   -0.539352    0.000119
C        3.959758    0.767464    0.000342
C        2.211888   -1.810215   -0.000286
C        2.638804    1.275248    0.000227
C        1.174836   -0.821244   -0.000014
C        1.425312    0.620404   -0.000008
H        4.120684   -2.643698   -0.000444
H        5.464762   -0.701502    0.000199
H        4.732861    1.531202    0.000601
H        1.799533   -2.815682   -0.000517
H        2.592228    2.358244    0.000344
O        0.249122    1.323443   -0.000207
O       -0.020205   -1.264891    0.000109
C        0.251112    2.767398   -0.000298
H        0.740846    3.146807    0.900912
H        0.741331    3.146683   -0.901295
H       -0.798248    3.056595   -0.000601
Pd      -1.664133   -0.010989    0.000018
H       -3.311495    0.903842   -0.000159
C       -4.031051   -0.030888    0.000074
C       -3.224321   -1.277023    0.000127
H       -4.614975    0.140401   -0.906602
H       -4.614755    0.140610    0.906848
H       -3.205598   -1.872195   -0.912721
H       -3.205538   -1.872086    0.913044

24
Pd-O-t_102, G=-893.103324 a.u.
C        3.657302   -1.679059   -0.000107
C        2.347495   -2.058261   -0.000422
C        1.308120   -1.061755   -0.000071
C        1.716950    0.371696    0.000177
C        3.118537    0.698278    0.000593
C        4.053900   -0.291407    0.000450
H        4.433780   -2.438842   -0.000243
H        2.043326   -3.099205   -0.000765
H        3.422920    1.739813    0.000963
H        5.111154   -0.047065    0.000719
O        0.093326   -1.423616    0.000058
C        1.018199    3.187939    0.000241
H        1.625112    3.383463   -0.891080
H        0.161655    3.866321   -0.000337
H        1.623724    3.383189    0.892567
P        0.402879    1.457500   -0.000475
Pd      -1.497857   -0.009991   -0.000246
H       -3.152378    0.834348   -0.000357
C       -3.871479   -0.125402    0.000430
C       -3.060381   -1.353170    0.000897
H       -4.449164    0.052686   -0.909003
H       -4.448592    0.053738    0.910019
H       -2.996093   -1.938268   -0.915662
H       -2.995686   -1.937298    0.918043

30
Pd-O-t_103, G=-971.700211 a.u.
C        3.554684   -2.051249    0.000236
C        2.187972   -2.107429    0.001314
C        1.188262   -1.057254    0.000895
C        4.415316   -0.917819   -0.001510
C        1.494740    0.369349   -0.000366
C        4.052479    0.404532   -0.002247
C        2.740081    0.956075   -0.001544
H        4.059496   -3.014452    0.000731
H        1.732815   -3.094537    0.002559
H        5.480632   -1.133748   -0.002247
H        4.858633    1.133503   -0.003451
O       -0.012689   -1.477420    0.002127
C        0.230625    2.585192   -1.450472
H        0.210491    1.999867   -2.374011
H       -0.597400    3.300855   -1.480889
H        1.171357    3.142830   -1.396023
H        2.742276    2.044990   -0.002107
C        0.229758    2.580690    1.454806
H       -0.597170    3.297582    1.486034
H        0.207277    1.992672    2.376573
H        1.171528    3.136872    1.403428
P       -0.015300    1.470575    0.000331
Pd      -1.704262   -0.221675   -0.000250
H       -3.345784    0.529584   -0.001833
C       -4.043854   -0.473172   -0.002245
C       -3.197561   -1.668981   -0.000903
H       -4.622251   -0.299536   -0.911635
H       -4.624247   -0.298839    0.905727
H       -3.116913   -2.250153   -0.917756
H       -3.118701   -2.249320    0.916650

20
Pd-O-t_104, G=-910.048658 a.u.
C        1.423548   -0.802549   -0.000444
C        1.693771    0.693847    0.000092
C        3.058647    1.134661    0.000911
C        4.070138    0.221132    0.001058
C        3.813200   -1.210253    0.000401
C        2.551913   -1.710725   -0.000408
H        3.259751    2.200803    0.001388
H        5.102098    0.558604    0.001666
H        4.664427   -1.884645    0.000573
H        2.338943   -2.774116   -0.000887
O        0.254895   -1.240002   -0.001062
S        0.415856    1.756385   -0.000671
Pd      -1.422166    0.077685   -0.000276
H       -3.043808    0.944732    0.000896
C       -3.784043   -0.003450    0.001415
C       -2.993059   -1.242871    0.000825
H       -4.356018    0.190089   -0.908308
H       -4.354708    0.190136    0.911953
H       -2.944993   -1.829973   -0.915900
H       -2.943623   -1.830025    0.917441

22
Pd-O-t_105, G=-948.987151 a.u.
C       -3.610811   -1.606895    0.000883
C       -4.425978   -0.469017    0.000289
C       -3.992957    0.851182   -0.000550
C       -2.229544   -1.699411    0.000440
C       -2.691333    1.362700   -0.000687
C       -1.202936   -0.709108   -0.000687
C       -1.429731    0.744504   -0.000196
H       -4.132884   -2.562077    0.001654
H       -5.500134   -0.636104    0.000531
H       -4.775339    1.607850   -0.001037
H       -1.812560   -2.703628    0.000879
H       -2.636305    2.449024   -0.001183
O       -0.006810   -1.178321   -0.001294
S       -0.044901    1.788573    0.000640
Pd       1.638990    0.057083    0.000042
H        3.259570    0.902819    0.000881
C        3.981076   -0.059080    0.000087
C        3.184749   -1.303880   -0.000069
H        4.565675    0.127060    0.903836
H        4.564775    0.127648   -0.904111
H        3.175733   -1.897652    0.912823
H        3.175602   -1.897345   -0.913160

26
Pd-O-t_106, G=-988.636397 a.u.
C       -3.583533   -1.795409    0.272031
C       -4.421279   -0.707571   -0.098077
C       -4.035407    0.568789   -0.421521
C       -2.219213   -1.853152    0.367483
C       -2.720505    1.107016   -0.459994
C       -1.197244   -0.854874    0.129512
C       -1.494551    0.533437   -0.202380
H       -4.103940   -2.721056    0.506039
H       -5.487174   -0.918518   -0.122820
H       -4.824175    1.269248   -0.682121
H       -1.783937   -2.804242    0.663330
H       -2.683447    2.155686   -0.747767
O       -0.005008   -1.276011    0.245302
S       -0.070182    1.647767   -0.370726
C       -0.154924    2.572297    1.222164
H       -0.072138    1.894377    2.072680
H        0.690370    3.264690    1.213069
H       -1.086611    3.139851    1.264997
Pd       1.685681   -0.089521   -0.086508
H        3.353579    0.652430   -0.338883
C        4.028255   -0.327787   -0.194991
C        3.164623   -1.488387    0.091083
H        4.676095   -0.011885    0.625179
H        4.551231   -0.357381   -1.152943
H        3.158544   -1.888922    1.103971
H        3.035912   -2.238642   -0.688012

20
Pd-O-t_107, G=-972.287386 a.u.
C       -1.704544    0.594261    0.000031
C       -1.494161   -0.804820    0.000041
C       -2.697094   -1.565848   -0.000031
C       -3.948326   -0.965496   -0.000044
C       -4.089454    0.429758   -0.000012
C       -2.942912    1.222547    0.000030
H       -2.590456   -2.646740   -0.000063
H       -4.835598   -1.594103   -0.000096
H       -5.070677    0.893615   -0.000018
H       -3.007692    2.306604    0.000043
O       -0.323582   -1.386731    0.000068
Cl      -0.222585    1.636054    0.000028
Pd       1.381674   -0.173169   -0.000021
H        2.757864   -1.446160   -0.000326
C        3.693234   -0.721234    0.000105
C        3.237132    0.691682   -0.000102
H        4.216906   -1.042434   -0.903185
H        4.216151   -1.042305    0.903869
H        3.402931    1.266432   -0.911650
H        3.402931    1.266675    0.911290

20
Pd-O-t_108, G=-611.913091 a.u.
C       -1.565863    0.671557    0.000268
C       -1.471542   -0.733954    0.000219
C       -2.726375   -1.393587   -0.000144
C       -3.923104   -0.680772   -0.000376
C       -3.942923    0.719363   -0.000316
C       -2.728200    1.412870    0.000013
H       -2.717643   -2.479707   -0.000214
H       -4.862235   -1.228829   -0.000645
H       -4.880859    1.265336   -0.000543
H       -2.679598    2.497660    0.000048
O       -0.325484   -1.379243    0.000512
F       -0.332639    1.372031    0.000494
Pd       1.325216   -0.100640    0.000008
H        2.727357   -1.231458   -0.000767
C        3.641553   -0.436979   -0.000160
C        3.101297    0.932510   -0.000464
H        4.168666   -0.744212   -0.905607
H        4.167717   -0.744038    0.905878
H        3.202483    1.516867   -0.915079
H        3.202713    1.517425    0.913763

24
Pd-O-t_109, G=-627.182837 a.u.
C        2.438230   -1.767691   -0.000091
C        1.330093   -0.898614    0.000129
C        1.609997    0.491234    0.000146
C        2.908518    0.987166   -0.000011
C        3.988627    0.095885   -0.000195
C        3.743579   -1.277145   -0.000241
H        2.236555   -2.834745   -0.000126
H        3.094853    2.055977    0.000030
H        5.003680    0.481350   -0.000313
H        4.575032   -1.977575   -0.000405
O        0.094616   -1.388755    0.000364
O        0.467355    1.305651    0.000327
C        0.636039    2.717423   -0.000119
H       -0.367236    3.145738   -0.000073
H        1.176972    3.045102    0.895565
H        1.176678    3.044566   -0.896179
Pd      -1.368115   -0.000406    0.000060
H       -3.047630    1.016310   -0.000141
C       -3.769645    0.108102   -0.000369
C       -2.987839   -1.172483   -0.000134
H       -4.364657    0.276823   -0.901735
H       -4.365235    0.276845    0.900610
H       -3.033378   -1.775132   -0.907442
H       -3.033699   -1.775036    0.907221

28
Pd-O-t_110, G=-933.238950 a.u.
C        3.635778   -1.805355   -0.000007
C        2.297543   -2.164288    0.000096
C        1.275333   -1.177109    0.000042
C        1.683157    0.187919   -0.000124
C        3.047747    0.525374   -0.000209
C        4.030406   -0.456287   -0.000155
H        4.393388   -2.586205    0.000050
H        1.992807   -3.206624    0.000215
H        3.340774    1.574411   -0.000337
H        5.082400   -0.186773   -0.000252
O        0.017200   -1.574171    0.000044
C        0.632725    2.518763    1.440441
H        1.630836    2.968731    1.398995
H       -0.116370    3.317818    1.451882
H        0.543308    1.944160    2.366671
C        0.632797    2.519481   -1.439856
H        1.630869    2.969510   -1.398141
H        0.543439    1.945377   -2.366400
H       -0.116349    3.318496   -1.450886
P        0.333652    1.394634   -0.000004
Pd      -1.475313   -0.165067   -0.000066
H       -3.112499    0.725403   -0.000171
C       -3.846562   -0.219959   -0.000103
C       -3.071613   -1.480646    0.000070
H       -4.431124   -0.029067   -0.903478
H       -4.431230   -0.028872    0.903161
H       -3.065988   -2.073483   -0.912827
H       -3.066138   -2.073317    0.913074

22
Pd-O-t_111, G=-949.000461 a.u.
C       -3.901662    1.119251   -0.000559
C       -4.492797   -0.132313   -0.000168
C       -3.826700   -1.370496    0.000411
C       -2.539868    1.462343   -0.000419
C       -2.474274   -1.641207    0.000508
C       -1.380651    0.684153    0.000037
C       -1.320351   -0.788437   -0.000033
H       -4.581503    1.969063   -0.000962
H       -5.579413   -0.164696   -0.000278
H       -4.470366   -2.248431    0.000793
H       -2.349054    2.534019   -0.000644
H       -2.187990   -2.690230    0.000920
O       -0.192184   -1.375791   -0.000409
S        0.134460    1.560988    0.000609
Pd       1.608060   -0.205175   -0.000090
H        3.242168   -1.458024   -0.000214
C        4.038433   -0.635020   -0.000230
C        3.397715    0.731743    0.000148
H        4.623482   -0.850974   -0.898846
H        4.623798   -0.851283    0.898110
H        3.547567    1.324751   -0.903206
H        3.547588    1.324284    0.903806

24
Pd-O-t_112, G=-950.179944 a.u.
C       -1.692082    0.399491   -0.225970
C       -1.342349   -0.926829    0.144187
C       -2.414738   -1.841868    0.315038
C       -3.731261   -1.453545    0.119322
C       -4.054642   -0.141611   -0.262000
C       -3.025626    0.775805   -0.439551
H       -2.163044   -2.858624    0.601716
H       -4.524566   -2.184803    0.257369
H       -5.087261    0.151139   -0.425606
H       -3.245458    1.795101   -0.748680
O       -0.109148   -1.350681    0.336603
S       -0.381216    1.599691   -0.452476
C       -0.434740    2.524226    1.140196
H        0.378773    3.254904    1.123198
H       -1.391844    3.044992    1.219045
H       -0.307156    1.840817    1.981319
Pd       1.416462   -0.071064   -0.084773
H        3.114582    0.748333   -0.392551
C        3.795950   -0.188183   -0.184948
C        2.959074   -1.367365    0.174852
H        4.444192    0.178739    0.614953
H        4.341549   -0.280339   -1.127404
H        2.999792   -1.713964    1.206810
H        2.898307   -2.177695   -0.550592

24
Pd-O-t_113, G=-1011.938248 a.u.
C        4.083047    0.535026    0.175706
C        2.894568    1.263134    0.092045
C        1.669328    0.599695   -0.020617
C        1.681514   -0.800599   -0.043245
C        2.857085   -1.535803    0.040988
C        4.071651   -0.857976    0.150743
H        5.022224    1.071552    0.263182
H        2.932391    2.344978    0.118163
H        2.821494   -2.619875    0.020060
H        4.996018   -1.421539    0.217290
O        0.454059    1.257608   -0.106685
C        0.471390    2.700586   -0.201256
H       -0.566492    3.001156   -0.335795
H        0.869851    3.135928    0.719069
H        1.062468    3.012152   -1.066270
Cl       0.158158   -1.722260   -0.196850
Pd      -1.494798    0.059931    0.005996
H       -2.984093    1.224804    0.171290
C       -3.847571    0.423453    0.211109
C       -3.259069   -0.931220    0.110727
H       -4.465309    0.721101   -0.638948
H       -4.316399    0.651586    1.170741
H       -3.407077   -1.484413   -0.817273
H       -3.257175   -1.554458    1.005427

24
Pd-O-t_114, G=-651.567815 a.u.
C        4.043879    0.232754    0.000337
C        2.922132    1.068867   -0.000035
C        1.644120    0.508560   -0.000352
C        1.544395   -0.883156   -0.000217
C        2.633696   -1.728749    0.000147
C        3.908689   -1.154646    0.000423
H        5.031571    0.681955    0.000564
H        3.055071    2.143869   -0.000097
H        2.481620   -2.802786    0.000228
H        4.784681   -1.794093    0.000714
O        0.460238    1.230342   -0.000927
F        0.269403   -1.448973   -0.000440
C        0.550629    2.672365    0.000558
H       -0.475990    3.035161    0.000068
H        1.067632    3.014905    0.901001
H        1.068963    3.016657   -0.898444
Pd      -1.454956   -0.012707   -0.000145
H       -2.992955    1.008279    0.000079
C       -3.818248    0.142554    0.000357
C       -3.127753   -1.157011    0.000678
H       -4.371217    0.381384   -0.910389
H       -4.370989    0.381905    0.911110
H       -3.133337   -1.747347   -0.916534
H       -3.132846   -1.746586    0.918386

32
Pd-O-t_115, G=-972.916289 a.u.
C       -2.951401   -1.528449    0.000404
C       -1.710123   -0.888673   -0.000025
C       -1.633004    0.518883    0.000029
C       -2.824567    1.260566    0.000495
C       -4.065704    0.628722    0.000885
C       -4.120193   -0.764693    0.000846
H       -3.025234   -2.608569    0.000458
H       -2.782568    2.346517    0.000552
H       -4.977534    1.216584    0.001255
H       -5.079723   -1.272605    0.001187
C        0.022003    2.470624    1.458671
H        0.967209    3.021835    1.474098
H       -0.805290    3.186962    1.419199
H       -0.057055    1.880788    2.375456
C       -0.561024   -3.034680   -0.001404
H        0.476819   -3.365974   -0.002233
H       -1.064806   -3.399909    0.897961
H       -1.065789   -3.398502   -0.900786
C        0.021969    2.468323   -1.461597
H       -0.805739    3.184261   -1.423488
H        0.966896    3.019994   -1.477642
H       -0.056536    1.876984   -2.377460
O       -0.513977   -1.593509   -0.000330
P       -0.009545    1.353016   -0.000569
Pd       1.449940   -0.384667    0.000483
H        3.180415   -1.628132    0.002934
C        3.922577   -0.767112   -0.000364
C        3.224569    0.574431    0.001549
H        4.514805   -0.942422   -0.902205
H        4.520863   -0.941918    0.897643
H        3.350488    1.173422   -0.901147
H        3.349945    1.170563    0.906241

26
Pd-O-t_116, G=-988.630204 a.u.
C        3.863558   -1.452510    0.000014
C        4.565787   -0.233980    0.000048
C        4.010404    1.029310    0.000106
C        2.499313   -1.677283   -0.000022
C        2.652137    1.403537    0.000105
C        1.377375   -0.800482   -0.000050
C        1.489371    0.643858   -0.000017
H        4.474763   -2.351536    0.000017
H        5.650354   -0.295955    0.000044
H        4.706628    1.863743    0.000164
H        2.215235   -2.726748   -0.000036
H        2.508641    2.476898    0.000186
O        0.280996    1.285127   -0.000104
C        0.202111    2.730650   -0.000088
H        0.666439    3.137732    0.902067
H        0.666540    3.137767   -0.902173
H       -0.862211    2.958020   -0.000148
S       -0.138688   -1.623445   -0.000091
Pd      -1.711927    0.065310   -0.000009
H       -3.418400    1.179640    0.000022
C       -4.154029    0.297386    0.000033
C       -3.413987   -1.008856    0.000189
H       -4.745368    0.468578   -0.902797
H       -4.745375    0.468742    0.902835
H       -3.474996   -1.608582   -0.908007
H       -3.474811   -1.608216    0.908642

24
Pd-O-t_117, G=-950.184280 a.u.
C        4.096621    0.423574   -0.002408
C        2.930502    1.193303   -0.001585
C        1.683418    0.567496    0.000015
C        1.566215   -0.836863    0.000684
C        2.755964   -1.582849   -0.000267
C        4.006229   -0.967026   -0.001720
H        5.063480    0.918124   -0.003666
H        3.009241    2.274236   -0.002313
H        2.683751   -2.666859    0.000163
H        4.905693   -1.576393   -0.002398
O        0.490495    1.293333    0.000802
C        0.558953    2.717744    0.003091
H       -0.473092    3.070000    0.005622
H        1.073421    3.081858    0.899530
H        1.070087    3.084984   -0.893996
S        0.015921   -1.708277    0.002761
Pd      -1.429483    0.083553   -0.000065
H       -3.224576    1.261506   -0.002930
C       -3.928907    0.372705   -0.002883
C       -3.158340   -0.932655   -0.001336
H       -4.536716    0.517674   -0.901099
H       -4.538160    0.518874    0.894159
H       -3.258776   -1.537636   -0.903330
H       -3.260754   -1.536615    0.901124

28
Pd-O-t_118, G=-989.839158 a.u.
C       -4.015423    0.666341   -0.437559
C       -2.872686    1.373210   -0.051968
C       -1.655460    0.703328    0.074913
C       -1.593831   -0.679595   -0.180792
C       -2.741401   -1.370748   -0.580377
C       -3.957920   -0.700127   -0.704488
H       -4.954567    1.201755   -0.536371
H       -2.944762    2.437344    0.135953
H       -2.675235   -2.432972   -0.796629
H       -4.846117   -1.240329   -1.014341
O       -0.478852    1.337607    0.438367
C       -0.533862    2.729532    0.814637
H        0.472727    2.987241    1.141771
H       -0.819711    3.346984   -0.041796
H       -1.236816    2.867777    1.640551
S       -0.060033   -1.607549   -0.025764
C       -0.102046   -2.117371    1.746345
H        0.829445   -2.651412    1.947532
H       -0.192842   -1.249261    2.399594
H       -0.950357   -2.792028    1.881131
Pd       1.454372    0.192604   -0.085138
H        2.997542    1.433863   -0.288810
C        3.789191    0.639621   -0.575045
C        3.178468   -0.725797   -0.592227
H        4.552649    0.777493    0.194282
H        4.132430    0.987098   -1.552290
H        3.488334   -1.415367    0.193695
H        3.067312   -1.208402   -1.563259

28
Pd-O-t_119, G=-1317.999568 a.u.
C        4.193521    0.041266   -0.001003
C        3.063910    0.856786   -0.000719
C        1.765267    0.314995   -0.000149
C        1.673345   -1.079990    0.000117
C        2.779616   -1.922610   -0.000113
C        4.051083   -1.347356   -0.000689
H        5.182252    0.488760   -0.001459
H        3.191887    1.935629   -0.000948
H        2.655302   -3.000108    0.000134
H        4.925580   -1.990346   -0.000891
P        0.279215    1.403058    0.000335
C        0.512087    2.512175   -1.453974
H       -0.302696    3.242827   -1.476998
H        1.465015    3.048461   -1.405826
H        0.477943    1.925229   -2.375975
C        0.512740    2.511451    1.455107
H       -0.301645    3.242537    1.478564
H        0.478427    1.924142    2.376868
H        1.465961    3.047220    1.407021
Cl       0.075164   -1.910744    0.000856
Pd      -1.594309   -0.105316    0.000119
H       -3.058401    0.934105   -0.000544
C       -3.949679    0.090144   -0.001349
C       -3.363231   -1.246712   -0.000599
H       -4.476201    0.379501   -0.912767
H       -4.478057    0.379836    0.908891
H       -3.392012   -1.828952   -0.920074
H       -3.393115   -1.828425    0.919179

30
Pd-O-t_120, G=-1294.679482 a.u.
C        3.837731   -1.815713   -0.000137
C        2.472723   -1.981206    0.000381
C        1.392907   -1.031403    0.000320
C        4.601764   -0.621841   -0.000847
C        1.569653    0.401338   -0.000013
C        4.121663    0.665377   -0.001000
C        2.768155    1.093083   -0.000509
H        4.413791   -2.737850   -0.000002
H        2.138697   -3.016096    0.000834
H        5.681681   -0.745640   -0.001254
H        4.859029    1.463919   -0.001501
C        0.236687    2.567996   -1.453173
H        0.231125    1.979479   -2.375007
H       -0.611960    3.259045   -1.485161
H        1.160154    3.153763   -1.402651
H        2.676092    2.177195   -0.000583
C        0.236757    2.566349    1.455019
H       -0.611395    3.257980    1.487482
H        0.230508    1.976851    2.376221
H        1.160701    3.151443    1.405370
S       -0.152177   -1.800441    0.000563
P        0.010948    1.450135    0.000286
Pd      -1.765614   -0.122741   -0.000084
H       -3.451057    0.802702   -0.001246
C       -4.172514   -0.130175   -0.001323
C       -3.404745   -1.401377   -0.000162
H       -4.757787    0.046865   -0.906639
H       -4.759098    0.047767    0.902970
H       -3.417691   -1.995982   -0.912047
H       -3.418636   -1.994889    0.912424

28
Pd-O-t_121, G=-1256.238320 a.u.
C        4.179440   -0.099271    0.000053
C        3.088475    0.763891    0.000014
C        1.772193    0.273447   -0.000037
C        1.538109   -1.120026   -0.000019
C        2.653763   -1.982922   -0.000007
C        3.949489   -1.480527    0.000032
H        5.191991    0.293749    0.000088
H        3.262748    1.838179    0.000036
H        2.487227   -3.056503   -0.000018
H        4.789436   -2.170928    0.000043
P        0.326450    1.391572   -0.000086
C        0.601264    2.522064   -1.441260
H       -0.182439    3.286813   -1.460450
H        1.577964    3.015788   -1.394532
H        0.541290    1.941824   -2.366441
C        0.600571    2.521335    1.441798
H       -0.183120    3.286097    1.460947
H        0.540072    1.940633    2.366655
H        1.577317    3.015046    1.395848
S       -0.075341   -1.872831   -0.000025
Pd      -1.546676   -0.068340   -0.000109
H       -3.261792    0.951588    0.000197
C       -3.989607    0.046702   -0.000063
C       -3.243376   -1.252956    0.000195
H       -4.585518    0.222281   -0.900321
H       -4.586162    0.222377    0.899758
H       -3.307623   -1.851204   -0.907495
H       -3.307517   -1.850805    0.908161

32
Pd-O-t_122, G=-1295.896683 a.u.
C        4.188997    0.113710   -0.119091
C        3.082834    0.949223    0.027051
C        1.775424    0.438349   -0.018218
C        1.611926   -0.944470   -0.213524
C        2.718029   -1.784744   -0.384701
C        4.006367   -1.254758   -0.327903
H        5.190346    0.531252   -0.080548
H        3.242285    2.013680    0.175929
H        2.575399   -2.845541   -0.569664
H        4.863007   -1.908841   -0.457614
P        0.310626    1.543009    0.138016
C        0.554987    2.830455   -1.160914
H       -0.249054    3.569506   -1.085127
H        1.515897    3.342777   -1.049328
H        0.508898    2.368755   -2.151134
C        0.567448    2.461540    1.717957
H       -0.232627    3.199456    1.835006
H        0.524503    1.768676    2.562875
H        1.530470    2.981898    1.731444
S       -0.023320   -1.729452   -0.311559
C       -0.079398   -2.631430    1.293205
H        0.017618   -1.942080    2.132452
H       -1.041802   -3.146185    1.332006
H        0.727940   -3.366636    1.304654
Pd      -1.557401    0.053424   -0.082652
H       -3.097622    1.130793   -0.020195
C       -3.932104    0.292525   -0.167108
C       -3.320724   -1.047853   -0.293388
H       -4.435892    0.655810   -1.065453
H       -4.534480    0.441706    0.731675
H       -3.346078   -1.525336   -1.271370
H       -3.447351   -1.736389    0.540898

22
Pd-O-t_123, G=-1333.726133 a.u.
C       -3.871993    1.463439   -0.000366
C       -4.634546    0.273150    0.000103
C       -4.152378   -1.016420    0.000283
C       -2.504524    1.633708   -0.000473
C       -2.805470   -1.443646    0.000075
C       -1.411075    0.703643   -0.000117
C       -1.629315   -0.716954   -0.000107
H       -4.446314    2.386385   -0.000660
H       -5.714393    0.394934    0.000285
H       -4.885433   -1.818202    0.000575
H       -2.176640    2.670272   -0.000812
H       -2.677544   -2.522590    0.000126
S        0.124137    1.480065    0.000391
Cl      -0.204716   -1.777193   -0.000230
Pd       1.779165   -0.150377    0.000146
H        3.536882   -1.113943   -0.000348
C        4.213968   -0.179103   -0.000427
C        3.394116    1.072436   -0.000132
H        4.811163   -0.316377   -0.905064
H        4.811637   -0.316492    0.903876
H        3.400006    1.671681   -0.910286
H        3.400326    1.671408    0.910206

26
Pd-O-t_124, G=-1311.614677 a.u.
C       -3.858066   -1.587448    0.174522
C       -4.600634   -0.423743   -0.141129
C       -4.099244    0.828630   -0.407579
C       -2.495950   -1.760192    0.266584
C       -2.744071    1.240748   -0.426088
C       -1.395228   -0.853216    0.089289
C       -1.565368    0.551516   -0.190101
H       -4.448132   -2.480510    0.364756
H       -5.680821   -0.539652   -0.174024
H       -4.819973    1.608822   -0.636992
H       -2.181294   -2.770202    0.518181
H       -2.613089    2.290555   -0.678891
S        0.132926   -1.627180    0.254350
S       -0.090721    1.610396   -0.336841
C       -0.201780    2.571373    1.231997
H       -0.148776    1.908143    2.096297
H        0.655652    3.248581    1.227783
H       -1.123112    3.157070    1.242746
Pd       1.747204    0.000252   -0.093512
H        3.460627    0.942990   -0.321131
C        4.165844    0.022028   -0.219571
C        3.382831   -1.227313    0.011101
H        4.805298    0.311480    0.617774
H        4.708254    0.042457   -1.167776
H        3.452399   -1.682798    0.998201
H        3.356307   -1.954277   -0.799672

20
Pd-O-t_125, G=-1295.274844 a.u.
C        2.909394   -1.441487    0.000129
C        1.747832   -0.674075   -0.000047
C        1.715925    0.726630   -0.000003
C        2.990815    1.343725    0.000209
C        4.169363    0.608897    0.000384
C        4.140248   -0.790564    0.000357
H        2.848015   -2.525230    0.000097
H        3.025555    2.429006    0.000230
H        5.122089    1.131607    0.000564
H        5.058809   -1.369105    0.000526
S        0.274631    1.743163   -0.000376
Cl       0.201338   -1.600914   -0.000382
Pd      -1.496561    0.112925   -0.000102
H       -2.944260    1.203445    0.000023
C       -3.833099    0.381535    0.000747
C       -3.277152   -0.981137    0.000358
H       -4.368904    0.673973   -0.904656
H       -4.367530    0.673941    0.906960
H       -3.364792   -1.564068   -0.915170
H       -3.363971   -1.564319    0.915807

24
Pd-O-t_126, G=-1273.168111 a.u.
C       -1.688878    0.529665   -0.217502
C       -1.717360   -0.846471    0.091935
C       -2.995083   -1.450060    0.136333
C       -4.153152   -0.729000   -0.126896
C       -4.094043    0.632098   -0.452990
C       -2.852025    1.256814   -0.502378
H       -3.055339   -2.507606    0.375666
H       -5.114803   -1.234661   -0.087973
H       -4.998107    1.191502   -0.673573
H       -2.776262    2.309139   -0.765902
S       -0.126266    1.428720   -0.265801
S       -0.288289   -1.831783    0.407945
C       -0.129204    2.195339    1.409180
H       -0.226397    1.422253    2.172240
H        0.815310    2.731061    1.528817
H       -0.964966    2.897062    1.464993
Pd       1.473734   -0.248410   -0.057706
H        3.041321   -1.346400    0.018280
C        3.848339   -0.528897   -0.232765
C        3.219958    0.806644   -0.442604
H        4.323731   -0.955228   -1.119711
H        4.506182   -0.594101    0.637619
H        3.234933    1.201190   -1.457917
H        3.424231    1.564885    0.313764

24
Pd-O-t_127, G=-1334.931254 a.u.
C        2.825111   -1.656264    0.153888
C        1.699705   -0.839822    0.134515
C        1.760501    0.514292   -0.212948
C        3.012080    1.040951   -0.565699
C        4.154780    0.242291   -0.545334
C        4.061186   -1.102320   -0.185571
H        2.739954   -2.703175    0.424788
H        3.079201    2.082706   -0.864358
H        5.113308    0.669530   -0.821375
H        4.945074   -1.732064   -0.175666
S        0.337701    1.614274   -0.273564
C        0.424406    2.416217    1.383834
H        1.365206    2.964700    1.460041
H       -0.411282    3.118640    1.431961
H        0.343227    1.677703    2.182583
Cl       0.153128   -1.624322    0.581648
Pd      -1.552511    0.003907   -0.106231
H       -3.054502    0.959329   -0.588105
C       -3.889154    0.101711   -0.503987
C       -3.260894   -1.156617   -0.076021
H       -4.284868    0.104918   -1.521708
H       -4.572233    0.553158    0.218549
H       -3.146031   -1.952947   -0.810650
H       -3.434262   -1.499755    0.943517

26
Pd-O-t_128, G=-603.870536 a.u.
C        2.991969    1.210819   -0.000106
C        0.631680    2.078017   -0.000050
C        3.472090   -0.053527    0.000033
C        1.211070   -0.245525    0.000151
H        4.487862   -0.418490    0.000052
N        2.370605   -0.919709    0.000193
N        1.600823    1.081256   -0.000013
C        2.491294   -2.378678   -0.000206
H        3.025599   -2.706003   -0.895786
H        3.033239   -2.705661    0.890867
H        1.489156   -2.805752    0.004207
H        0.986420    3.108370   -0.000126
H        3.496515    2.164870   -0.000139
N       -0.602238    1.746319   -0.000018
C       -1.636367    2.778826   -0.000030
H       -2.263959    2.652293   -0.886277
H       -2.263908    2.652360    0.886264
H       -1.205879    3.786718   -0.000077
Pd      -0.909977   -0.360679    0.000056
H       -1.414351   -2.121771    0.000099
C       -2.616319   -1.991753   -0.000017
C       -2.971078   -0.562106   -0.000167
H       -2.873723   -2.542837    0.906625
H       -2.873553   -2.543012   -0.906599
H       -3.397494   -0.150602    0.913867
H       -3.397325   -0.150739   -0.914341

22
Pd-O-t_129, G=-584.454600 a.u.
C       -3.070760   -0.923692   -0.000275
C       -0.879904   -2.162088   -0.000044
C       -3.330324    0.400158   -0.000273
C       -1.063585    0.227886    0.000291
H       -4.270496    0.930914   -0.000457
N       -2.096515    1.075354    0.000157
N       -1.671592   -1.027413    0.000012
C       -1.982075    2.536341   -0.000016
H       -2.458880    2.942617   -0.895574
H       -2.465553    2.943211    0.891661
H       -0.924621    2.797119    0.003878
O        0.343765   -2.086251    0.000146
H       -1.404426   -3.123545   -0.000423
H       -3.725721   -1.781739   -0.000380
Pd       1.051452    0.022674    0.000151
H        1.867723    1.610785    0.000001
C        3.050705    1.262646   -0.000248
C        3.117739   -0.194875   -0.000468
H        3.388371    1.761218    0.910060
H        3.387916    1.761493   -0.910582
H        3.407676   -0.704594    0.917361
H        3.407073   -0.704346   -0.918625

22
Pd-O-t_130, G=-907.428806 a.u.
C        3.157935    0.787977    0.000312
C        1.049870    2.105930    0.000017
C        3.380211   -0.540818    0.000259
C        1.115667   -0.306993    0.000075
H        4.304477   -1.098825    0.000349
N        2.126059   -1.180270    0.000159
N        1.759870    0.938450    0.000272
C        1.976558   -2.637700   -0.000732
H        2.442890   -3.054261   -0.897181
H        2.451852   -3.056079    0.890113
H        0.913552   -2.874806    0.004409
H        1.643962    3.017839   -0.000004
H        3.836120    1.627520    0.000700
S       -0.598678    2.174419   -0.000357
Pd      -1.002355   -0.175509    0.000032
H       -1.774997   -1.914215    0.000864
C       -2.923214   -1.615167    0.000532
C       -3.073868   -0.142247   -0.000129
H       -3.274511   -2.113897    0.906545
H       -3.273920   -2.114457   -0.905416
H       -3.441874    0.325840    0.912115
H       -3.440839    0.324924   -0.913278

25
Pd-O-t_131, G=-586.660359 a.u.
C        1.715938    0.697026   -0.000060
C        3.109380    0.694020    0.000001
C        3.787676   -0.527184    0.000068
C        3.047455   -1.705719    0.000061
C        1.652173   -1.629914   -0.000008
N        1.000413   -0.459950   -0.000064
H        4.872667   -0.552800    0.000118
H        3.650008    1.635097   -0.000006
H        3.529554   -2.677220    0.000099
H        1.041617   -2.525047   -0.000036
C        0.941956    1.945984   -0.000099
H        1.492344    2.890918   -0.000237
N       -0.337398    1.909451    0.000044
C       -1.105792    3.148257    0.000045
H       -1.750621    3.163509   -0.884515
H       -1.750014    3.163876    0.885046
H       -0.463843    4.036743   -0.000354
Pd      -1.084093   -0.158947    0.000002
H       -2.956779   -0.101818    0.000021
C       -3.178440   -1.267654    0.000079
C       -1.902207   -2.022962   -0.000102
H       -3.779803   -1.369911   -0.905561
H       -3.779519   -1.369919    0.905903
H       -1.643701   -2.559652   -0.913284
H       -1.643564   -2.559844    0.912927

23
Pd-O-t_132, G=-548.154413 a.u.
C       -1.976191    0.536020    0.000008
C       -3.371828    0.318543    0.000079
C       -3.546544   -1.066117    0.000056
C       -2.251541   -1.633619   -0.000004
N       -1.309061   -0.678471   -0.000079
H       -4.141860    1.080345    0.000109
H       -4.482747   -1.609751    0.000055
H       -1.983881   -2.684114    0.000021
C       -1.185621    1.702609    0.000044
H       -1.658028    2.688676    0.000090
N        0.122910    1.624143    0.000048
C        0.944982    2.818538   -0.000002
H        0.325052    3.725847    0.000108
H        1.591600    2.837870    0.885273
H        1.591381    2.837934   -0.885436
Pd       0.806465   -0.328843   -0.000071
H        1.682930   -2.028310   -0.000129
C        2.793296   -1.646639    0.000160
C        2.836569   -0.152209    0.000094
H        3.192900   -2.119700   -0.900403
H        3.192456   -2.119601    0.900968
H        3.218635    0.317512   -0.907200
H        3.218476    0.317617    0.907397

21
Pd-O-t_133, G=-567.236793 a.u.
C        1.741687    0.756563    0.000125
C        3.133074    0.827531    0.000061
C        3.863784   -0.365694   -0.000065
C        3.168387   -1.569702   -0.000037
C        1.764457   -1.553333    0.000114
N        1.061537   -0.420132    0.000158
H        4.948838   -0.348839   -0.000153
H        3.630680    1.792674    0.000102
H        3.690444   -2.520740   -0.000109
H        1.197706   -2.478620    0.000217
C        0.908260    1.967829    0.000091
H        1.404066    2.948153    0.000454
O       -0.324777    1.923635   -0.000184
Pd      -1.147423   -0.068459   -0.000104
H       -2.100873   -1.648084    0.000495
C       -3.215836   -1.209305    0.000024
C       -3.153662    0.263419    0.000314
H       -3.616704   -1.663752    0.908214
H       -3.615962   -1.663294   -0.908713
H       -3.424983    0.789631    0.915407
H       -3.425195    0.789989   -0.914509

23
Pd-O-t_134, G=-568.384990 a.u.
C       -1.403825    1.685294   -0.000278
H       -2.055268    2.562878   -0.000382
N       -0.120573    1.797294   -0.000117
C        0.483995    3.126691    0.000259
H        1.117893    3.232612    0.886487
H        1.119155    3.232630   -0.885053
H       -0.270274    3.921980   -0.000257
C       -2.044988    0.400109   -0.000248
C       -3.342476   -0.032822   -0.000329
O       -1.203170   -0.706179    0.000384
C       -3.309932   -1.461707   -0.000012
H       -4.221970    0.596529   -0.000749
C       -2.000434   -1.826983    0.000289
H       -4.158112   -2.131395   -0.000001
H       -1.482837   -2.773339    0.000597
Pd       0.962299   -0.104303    0.000082
H        2.725961    0.271309   -0.000278
C        3.194255   -0.849959   -0.000355
C        2.095805   -1.820476   -0.000181
H        3.795461   -0.808362    0.909815
H        3.795174   -0.808266   -0.910716
H        1.902298   -2.375678    0.917707
H        1.901731   -2.375471   -0.918076

25
Pd-O-t_135, G=-873.255025 a.u.
C        1.767434    0.696374    0.000651
C        3.169075    0.683369    0.001075
C        3.858446   -0.526772    0.000390
C        3.129164   -1.712499   -0.000716
C        1.736842   -1.640172   -0.000976
N        1.063587   -0.478374   -0.000258
H        4.943847   -0.540047    0.000717
H        3.704653    1.626745    0.001893
H        3.614659   -2.682056   -0.001299
H        1.141038   -2.543947   -0.001718
C        1.039333    1.959498    0.001112
H        1.634968    2.868914    0.002712
C       -1.279464    3.677579    0.000682
H       -1.901965    3.834936   -0.886276
H       -1.905215    3.831581    0.885942
H       -0.460341    4.401472    0.003553
P       -0.635015    1.953781   -0.001255
Pd      -1.082358   -0.414785   -0.000510
H       -2.919174   -0.693677   -0.000274
C       -2.942626   -1.888032    0.001304
C       -1.567367   -2.422920    0.001694
H       -3.517689   -2.083140   -0.906222
H       -3.517317   -2.080866    0.909546
H       -1.207114   -2.889171   -0.914871
H       -1.206807   -2.887281    0.919087

21
Pd-O-t_136, G=-890.216590 a.u.
C       -1.830050    0.672169    0.000069
C       -3.230906    0.673832    0.000136
C       -3.914604   -0.544672    0.000033
C       -3.173448   -1.720316   -0.000133
C       -1.770811   -1.643259   -0.000139
N       -1.109557   -0.486325   -0.000050
H       -4.999544   -0.568037    0.000084
H       -3.770139    1.615695    0.000274
H       -3.654907   -2.692449   -0.000226
H       -1.169684   -2.546701   -0.000261
C       -1.097748    1.923106    0.000101
H       -1.682743    2.842382    0.000123
S        0.543548    2.067787   -0.000091
Pd       1.106402   -0.206774    0.000025
H        2.021420   -1.957314    0.000321
C        3.116852   -1.564939    0.000234
C        3.136446   -0.072505   -0.000231
H        3.526790   -2.020540   -0.904173
H        3.526774   -2.020003    0.904917
H        3.481544    0.418586   -0.910264
H        3.481739    0.419164    0.909413

19
Pd-O-t_137, G=-528.749023 a.u.
C        1.934691    0.596554   -0.000307
C        3.320366    0.285618    0.000624
C        3.403069   -1.099338    0.000861
C        2.065737   -1.583716   -0.000252
N        1.188842   -0.579388   -0.001030
H        4.136808    0.997028    0.001171
H        4.299834   -1.705652    0.001576
H        1.735353   -2.616363   -0.000647
C        1.229249    1.802814    0.000023
H        1.768989    2.758455    0.000624
O       -0.043593    1.867729   -0.000277
Pd      -0.894257   -0.063382   -0.000256
H       -1.928258   -1.613240    0.000256
C       -3.008048   -1.113486    0.000373
C       -2.882147    0.365391    0.001163
H       -3.443781   -1.548012    0.903077
H       -3.443575   -1.546839   -0.902988
H       -3.169637    0.890016    0.912240
H       -3.170569    0.891032   -0.909029

19
Pd-O-t_138, G=-851.740931 a.u.
C       -2.046136    0.446048   -0.000057
C       -3.414697    0.016653    0.000048
C       -3.391756   -1.360736    0.000099
C       -2.010086   -1.737385    0.000003
N       -1.212819   -0.677214   -0.000139
H       -4.280421    0.666737    0.000050
H       -4.235383   -2.038685    0.000208
H       -1.604647   -2.743173   -0.000002
C       -1.502450    1.713639    0.000042
H       -2.165925    2.577072    0.000034
S        0.173088    2.038294   -0.000025
Pd       0.892645   -0.197186   -0.000021
H        2.006153   -1.885481   -0.000108
C        3.041391   -1.377315   -0.000034
C        2.899118    0.120091    0.000188
H        3.513026   -1.783013   -0.899471
H        3.513009   -1.783285    0.899290
H        3.230345    0.631259   -0.904586
H        3.230197    0.630955    0.905192

19
Pd-O-t_139, G=-548.975391 a.u.
C       -2.047814    0.623692    0.000065
C       -3.408159    0.400850   -0.000195
C       -3.595247   -1.005305   -0.000118
C       -2.345193   -1.562395    0.000118
O       -1.388389   -0.596367    0.000177
H       -4.176619    1.162586   -0.000366
H       -4.533429   -1.541663   -0.000230
H       -1.988296   -2.581721    0.000296
C       -1.231467    1.790502    0.000034
H       -1.735603    2.764629   -0.000292
O        0.016573    1.767407    0.000207
Pd       1.009221   -0.107080   -0.000013
H        2.187635   -1.595078   -0.000333
C        3.209955   -1.010260   -0.000014
C        2.942540    0.448497   -0.000125
H        3.682979   -1.390642   -0.907884
H        3.682480   -1.390549    0.908150
H        3.141660    1.008051   -0.914348
H        3.141852    1.008231    0.913942

19
Pd-O-t_140, G=-871.942549 a.u.
C       -1.763117   -1.883328   -0.000045
C       -3.117867   -1.707299   -0.000270
C       -3.342615   -0.307392    0.000048
C       -2.107745    0.313640    0.000256
O       -1.123784   -0.676034    0.000195
H       -1.127044   -2.755362   -0.000076
H       -3.862100   -2.491026   -0.000525
H       -4.298115    0.200004    0.000004
C       -1.705984    1.664878    0.000390
H       -2.517471    2.392417    0.000247
S       -0.146161    2.233830   -0.000185
Pd       1.032499    0.051053   -0.000049
H        2.764067    0.488556    0.000031
C        3.288761   -0.617112    0.000112
C        2.245244   -1.638677    0.000108
H        3.883254   -0.538758    0.912281
H        3.883244   -0.538871   -0.912076
H        2.063977   -2.193367    0.920447
H        2.064028   -2.193292   -0.920291

30
Pd-O-t_141, G=-718.962485 a.u.
C       -2.707186    0.615248    0.000007
C       -1.114889   -1.304372   -0.000000
C       -2.220729   -2.157593    0.000002
C       -3.535307   -1.627798    0.000013
C       -3.811479   -0.276965    0.000014
C       -2.496823    1.980415    0.000013
C       -0.432482    1.016371    0.000016
H       -2.067741   -3.228818   -0.000013
H       -4.364283   -2.331695    0.000004
H       -4.824182    0.108166    0.000011
H       -3.196144    2.801104    0.000092
N       -1.119112    2.181237    0.000097
N       -1.415091    0.066120   -0.000005
C       -0.497282    3.495258   -0.000091
H       -0.794037    4.055978   -0.892412
H       -0.796090    4.057121    0.890815
H        0.585007    3.362914    0.001237
N        0.195842   -1.574869   -0.000025
C        0.588675   -2.971056   -0.000011
H        1.676119   -3.043163    0.000064
H        0.211344   -3.502145    0.889062
H        0.211474   -3.502131   -0.889151
Pd       1.440801    0.077130   -0.000015
H        2.778821    1.385940   -0.000008
C        3.738089    0.678006    0.000097
C        3.336516   -0.752158   -0.000025
H        4.253191    1.020129    0.901401
H        4.253461    1.020259   -0.901004
H        3.541021   -1.315658    0.910227
H        3.541121   -1.315542   -0.910327

34
Pd-O-t_142, G=-758.633273 a.u.
C       -2.721950    0.751097   -0.000015
C       -1.238066   -1.202397   -0.000088
C       -2.325753   -2.016951   -0.000262
C       -3.652766   -1.463444   -0.000283
C       -3.853847   -0.112688   -0.000161
C       -2.489579    2.106445   -0.000022
C       -0.442779    1.109270    0.000215
H       -2.197966   -3.093330   -0.000327
H       -4.498553   -2.142248   -0.000410
H       -4.849712    0.316132   -0.000236
H       -3.178868    2.936084   -0.000046
N       -1.116832    2.282729    0.000080
N       -1.436442    0.168313    0.000047
C       -0.476971    3.598386    0.000009
H       -0.772752    4.154606   -0.893228
H       -0.773620    4.155062    0.892668
H        0.603004    3.456120    0.000577
N        0.161120   -1.618935    0.000103
C        0.462070   -2.422412    1.227286
H       -0.136643   -3.340705    1.248084
H        1.520462   -2.685579    1.220116
H        0.241954   -1.824411    2.112924
C        0.462227   -2.423379   -1.226362
H        1.520657   -2.686395   -1.218911
H       -0.136333   -3.341783   -1.246461
H        0.242105   -1.826137   -2.112512
Pd       1.439254    0.196706   -0.000008
H        2.667978    1.519150   -0.000201
C        3.696033    0.862698   -0.000225
C        3.379906   -0.571647   -0.000406
H        4.165789    1.248105    0.906804
H        4.165831    1.248362   -0.907125
H        3.582601   -1.128229    0.914027
H        3.582287   -1.127918   -0.915100

26
Pd-O-t_143, G=-699.568190 a.u.
C       -2.649106    0.508107    0.000026
C       -1.086007   -1.441054   -0.000076
C       -2.195103   -2.274434   -0.000153
C       -3.505617   -1.727033   -0.000099
C       -3.762419   -0.373391   -0.000003
C       -2.415612    1.869761    0.000180
C       -0.365897    0.871738    0.000133
H       -2.033754   -3.345394   -0.000219
H       -4.344398   -2.418904   -0.000165
H       -4.770895    0.023198   -0.000001
H       -3.099706    2.703283    0.000381
N       -1.034510    2.046203    0.000270
N       -1.365788   -0.063838   -0.000036
C       -0.389993    3.350080   -0.000447
H       -0.675332    3.913790   -0.894433
H       -0.681820    3.917675    0.888946
H        0.689691    3.198704    0.003802
O        0.160821   -1.774104   -0.000093
Pd       1.474205   -0.134719    0.000144
H        2.854029    1.051382    0.000032
C        3.787762    0.275106   -0.000147
C        3.298945   -1.114663   -0.000229
H        4.310402    0.596605    0.903670
H        4.310202    0.596789   -0.904013
H        3.421081   -1.694643    0.913068
H        3.420879   -1.694450   -0.913676

34
Pd-O-t_144, G=-1045.289999 a.u.
C       -2.809839    0.871996    0.000087
C       -1.389142   -1.134356    0.000047
C       -2.511527   -1.907106    0.000209
C       -3.820185   -1.313034    0.000308
C       -3.969612    0.044993    0.000248
C       -2.544819    2.221167    0.000003
C       -0.523162    1.168881   -0.000137
H       -2.420368   -2.988418    0.000258
H       -4.691034   -1.959538    0.000424
H       -4.949531    0.509836    0.000314
H       -3.212773    3.068245    0.000022
N       -1.169696    2.360866   -0.000118
N       -1.543952    0.251808   -0.000018
C       -0.499638    3.661171   -0.000254
H       -0.782491    4.224412   -0.893306
H       -0.782479    4.224597    0.892683
H        0.577163    3.495622   -0.000248
C        0.559295   -2.761867    1.459289
H       -0.135008   -3.606684    1.404484
H        1.584148   -3.144470    1.488883
H        0.371413   -2.196064    2.375428
C        0.559137   -2.761506   -1.459791
H        1.583982   -3.144112   -1.489613
H       -0.135176   -3.606324   -1.405120
H        0.371143   -2.195461   -2.375757
P        0.376557   -1.657148   -0.000100
Pd       1.439279    0.358162   -0.000055
H        2.759389    1.841435   -0.000179
C        3.728438    1.195668    0.000739
C        3.415872   -0.268461    0.000009
H        4.236568    1.545000    0.902906
H        4.238419    1.545629   -0.900155
H        3.679055   -0.813447    0.906159
H        3.679006   -0.812509   -0.906731

26
Pd-O-t_145, G=-1022.561843 a.u.
C       -2.681396    0.736664    0.000089
C       -1.358424   -1.353946   -0.000093
C       -2.542167   -2.055382   -0.000076
C       -3.797729   -1.381808    0.000030
C       -3.887970   -0.012647    0.000137
C       -2.329297    2.068107    0.000198
C       -0.375860    0.886835   -0.000122
H       -2.504127   -3.138504   -0.000094
H       -4.705380   -1.978900    0.000031
H       -4.840935    0.504319    0.000248
H       -2.939600    2.957257    0.000305
N       -0.943205    2.117763    0.000120
N       -1.455607    0.038627   -0.000109
C       -0.186677    3.360922   -0.000252
H       -0.423876    3.947591   -0.893310
H       -0.426120    3.949385    0.891014
H        0.875493    3.115858    0.001326
S        0.248392   -2.044600   -0.000082
Pd       1.490073   -0.059186    0.000004
H        2.941116    1.249663    0.000004
C        3.847153    0.508241    0.000081
C        3.376644   -0.910187    0.000158
H        4.390344    0.809398    0.900256
H        4.390407    0.809287   -0.900092
H        3.565460   -1.482272    0.907891
H        3.565600   -1.482442   -0.907438

30
Pd-O-t_146, G=-1062.213423 a.u.
C       -2.708118    0.864939    0.012116
C       -1.411147   -1.196392   -0.217431
C       -2.565416   -1.904908   -0.346568
C       -3.837540   -1.241737   -0.273588
C       -3.910849    0.111212   -0.097681
C       -2.369962    2.188527    0.166930
C       -0.407147    1.036934    0.053824
H       -2.521275   -2.976469   -0.507672
H       -4.741706   -1.832887   -0.368422
H       -4.863027    0.627867   -0.047388
H       -2.992624    3.064844    0.257285
N       -0.990300    2.253480    0.187698
N       -1.473306    0.181309   -0.048278
C       -0.252516    3.509443    0.327164
H       -0.476668    4.167186   -0.516593
H       -0.534523    4.002262    1.261011
H        0.813107    3.284441    0.341516
S        0.238469   -1.899969   -0.297411
C        0.350689   -2.738284    1.342779
H       -0.377788   -3.550731    1.369026
H        1.360663   -3.149424    1.406217
H        0.177877   -2.030116    2.153253
Pd       1.489113    0.118999   -0.091104
H        2.780611    1.465548   -0.024103
C        3.771662    0.805196   -0.137096
C        3.428943   -0.627481   -0.244228
H        4.311452    1.088665    0.769014
H        4.213131    1.246392   -1.033238
H        3.673196   -1.262687    0.606532
H        3.576502   -1.107558   -1.210352

25
Pd-O-t_147, G=-1067.080758 a.u.
C       -3.802956   -1.524241    0.000077
C       -2.450936   -1.874247   -0.000006
C       -1.349037   -1.021400   -0.000056
C       -4.408242   -0.262096   -0.000028
C       -1.291214    0.370658    0.000103
C       -3.801883    0.991985   -0.000271
C       -2.438160    1.298850   -0.000168
H       -4.486349   -2.369652    0.000205
H       -2.232262   -2.937754   -0.000026
H       -5.494652   -0.263025    0.000027
H       -4.472604    1.848583   -0.000529
C       -0.487716    2.404435    0.000391
H        0.280745    3.166837    0.000682
C       -1.862484    2.586222   -0.000232
H       -2.394112    3.527840   -0.000492
N       -0.138038    1.084782    0.000353
Cl       0.225789   -1.870609   -0.000023
Pd       1.766622    0.074820    0.000081
H        3.088936    1.349342    0.000624
C        4.064024    0.647431   -0.000441
C        3.643428   -0.762048   -0.000094
H        4.562651    0.991127    0.908023
H        4.560932    0.991011   -0.909879
H        3.780758   -1.336072    0.916152
H        3.780241   -1.336361   -0.916231

25
Pd-O-t_148, G=-1067.117772 a.u.
C       -2.369978   -2.140885   -0.000034
C       -1.299929   -1.278741   -0.000043
C       -1.450318    0.131827   -0.000030
C       -2.790180    0.639027    0.000019
C       -3.889621   -0.258277    0.000046
C       -3.684340   -1.618359    0.000009
H       -2.208611   -3.213750   -0.000046
C       -2.960369    2.046414    0.000070
H       -4.896083    0.149164    0.000084
H       -4.524165   -2.305087    0.000010
C       -1.858797    2.869985    0.000032
C       -0.577203    2.286535   -0.000077
H       -3.965882    2.457647    0.000139
H       -1.953984    3.950016    0.000075
H        0.306225    2.916562   -0.000168
N       -0.366004    0.973681   -0.000093
Cl       0.333907   -1.986289   -0.000052
Pd       1.641020    0.083348    0.000024
H        2.872667    1.468775    0.000299
C        3.891716    0.844869   -0.000171
C        3.575648   -0.594576    0.000233
H        4.367215    1.220626    0.908105
H        4.366274    1.220203   -0.909105
H        3.757710   -1.156751    0.916057
H        3.757556   -1.157193   -0.915351

25
Pd-O-t_149, G=-706.714732 a.u.
C       -3.640283   -1.720209   -0.000241
C       -2.274091   -2.003701    0.000119
C       -1.235505   -1.084602    0.000273
C       -4.304742   -0.484561   -0.000487
C       -1.245948    0.303567    0.000116
C       -3.767848    0.801171   -0.000386
C       -2.419910    1.180741   -0.000080
H       -4.285387   -2.594918   -0.000366
H       -1.972024   -3.046921    0.000300
H       -5.389648   -0.541253   -0.000771
H       -4.485281    1.619042   -0.000546
C       -0.504771    2.353835    0.000279
H        0.236532    3.142719    0.000455
C       -1.887167    2.487648    0.000049
H       -2.448636    3.411739   -0.000061
N       -0.110529    1.047005    0.000389
F        0.024611   -1.643314    0.000621
Pd       1.762314   -0.014965    0.000107
H        3.154164    1.120744   -0.000215
C        4.092415    0.340811   -0.000623
C        3.558717   -1.019531   -0.000548
H        4.604045    0.656670    0.910453
H        4.603338    0.656863   -0.912033
H        3.622118   -1.603346    0.918095
H        3.621336   -1.603184   -0.919349

25
Pd-O-t_150, G=-706.748860 a.u.
C       -2.140410   -2.286125   -0.000004
C       -1.149637   -1.345281   -0.000024
C       -1.387847    0.045825   -0.000037
C       -2.751705    0.471470   -0.000002
C       -3.786870   -0.500844    0.000003
C       -3.487260   -1.845344    0.000000
H       -1.889238   -3.341325    0.000014
C       -2.989791    1.869450    0.000052
H       -4.819777   -0.166517    0.000017
H       -4.281207   -2.584543    0.000006
C       -1.926883    2.744616    0.000036
C       -0.613522    2.231295   -0.000040
H       -4.012739    2.235127    0.000069
H       -2.077144    3.818455    0.000080
H        0.237012    2.905193   -0.000133
N       -0.339650    0.931277   -0.000071
F        0.170347   -1.760923   -0.000025
Pd       1.639702   -0.005266    0.000017
H        2.934941    1.248291    0.000069
C        3.931601    0.550012   -0.000057
C        3.510202   -0.851204    0.000066
H        4.417345    0.904868    0.910858
H        4.417020    0.904771   -0.911184
H        3.622416   -1.427917    0.918454
H        3.622242   -1.428026   -0.918275

27
Pd-O-t_151, G=-662.810920 a.u.
C        2.709958    1.640934    0.000083
C        1.366997    1.050517   -0.000046
C        3.804087    0.831587    0.000184
C        1.336825   -0.404092   -0.000006
C        2.506738   -1.241234    0.000045
C        3.726229   -0.626059    0.000123
C        1.985826   -2.599651   -0.000040
H        2.558616   -3.516510   -0.000026
C        0.627054   -2.482856   -0.000098
H        4.793349    1.278620    0.000305
H        4.653829   -1.192379    0.000142
H       -0.127342   -3.256216   -0.000173
N        0.235217   -1.122678   -0.000123
H        2.833945    2.716777    0.000200
C        0.031595    3.073562   -0.000134
H       -0.561529    3.348324   -0.880293
H       -0.556520    3.348757    0.883317
H        0.964357    3.642599   -0.002919
N        0.202852    1.632866   -0.000227
Pd      -1.456863    0.083013   -0.000049
H       -3.131144    0.983455    0.000344
C       -3.836919    0.038283    0.000356
C       -3.022188   -1.205280    0.000021
H       -4.424991    0.203738   -0.904810
H       -4.424635    0.203498    0.905798
H       -3.023132   -1.802286   -0.911917
H       -3.022784   -1.802553    0.911786

29
Pd-O-t_152, G=-701.737665 a.u.
C       -3.465631    1.712337    0.000016
C       -2.103252    1.916580   -0.000123
C       -1.024126    0.965438   -0.000062
C       -4.251539    0.530527    0.000240
C       -1.263874   -0.453635   -0.000100
C       -3.809821   -0.773051    0.000280
C       -2.474002   -1.227717    0.000086
H       -4.049944    2.632054   -0.000040
H       -5.327942    0.684415    0.000389
H       -4.572917   -1.550464    0.000466
C       -0.663240   -2.566437   -0.000242
H        0.025733   -3.402129   -0.000383
C       -2.046069   -2.586921    0.000000
H       -2.688103   -3.458443    0.000066
N       -0.192548   -1.282801   -0.000296
N        0.257777    1.345812    0.000094
C        0.615033    2.756117   -0.000131
H        0.232109    3.277679   -0.890399
H        0.231976    3.278007    0.889887
H        1.699980    2.849209   -0.000055
H       -1.802793    2.958332   -0.000251
Pd       1.628156   -0.190931   -0.000073
H        3.070444   -1.445658    0.000025
C        3.962376   -0.682788    0.000416
C        3.449126    0.721587    0.000199
H        4.508746   -0.975408   -0.899915
H        4.508057   -0.975397    0.901161
H        3.631671    1.298570   -0.907599
H        3.631338    1.298771    0.907930

29
Pd-O-t_153, G=-701.759462 a.u.
C       -1.950048    2.232987    0.000750
C       -0.954101    1.234099   -0.000437
C       -1.419045   -0.137385   -0.000300
C       -2.813815   -0.453198    0.000067
C       -3.766181    0.593934    0.000695
C       -3.315423    1.902195    0.001178
H       -1.663377    3.277973    0.001291
C       -3.156391   -1.829325   -0.000079
H       -4.826182    0.358572    0.000992
H       -4.039785    2.713890    0.001924
C       -2.172757   -2.794920   -0.000404
C       -0.823538   -2.392399   -0.000528
H       -4.207128   -2.109906    0.000106
H       -2.417506   -3.852457   -0.000516
H       -0.020595   -3.123732   -0.000631
N       -0.465932   -1.112868   -0.000458
N        0.380378    1.451737   -0.001719
C        0.862543    2.816394   -0.001001
H        0.523293    3.372557    0.889304
H        1.952712    2.822676   -0.003730
H        0.518937    3.374617   -0.888312
Pd       1.515106   -0.231369   -0.000037
H        2.842846   -1.664666    0.001190
C        3.798064   -0.999376    0.001438
C        3.422472    0.453296    0.000474
H        4.319638   -1.337958   -0.897874
H        4.318641   -1.337062    0.901653
H        3.666216    1.008729   -0.906299
H        3.665620    1.009863    0.906702

33
Pd-O-t_154, G=-741.395149 a.u.
C        3.579543   -1.589131   -0.001106
C        2.198788   -1.797952   -0.000461
C        1.154400   -0.865583    0.000060
C        4.319685   -0.400478   -0.001280
C        1.294698    0.523389    0.000234
C        3.849313    0.909465   -0.000708
C        2.521066    1.343820    0.000020
H        4.172917   -2.500355   -0.001494
H        1.904752   -2.842770   -0.000334
H        5.399691   -0.519329   -0.001873
H        4.602998    1.694158   -0.000862
N        0.215340    1.345493    0.000714
C        0.677805    2.624295    0.000823
H       -0.017632    3.454284    0.001204
N       -0.238434   -1.380303    0.000734
C       -0.494101   -2.199380   -1.225955
H       -0.306347   -1.590191   -2.111569
H        0.144875   -3.089865   -1.253619
H       -1.537636   -2.516178   -1.218943
C       -0.493300   -2.196537    1.229572
H       -0.305623   -1.585060    2.113619
H       -1.536639   -2.514025    1.223643
H        0.146371   -3.086475    1.259117
C        2.066999    2.677614    0.000472
H        2.682104    3.567008    0.000462
Pd      -1.639640    0.303766   -0.000148
H       -2.978609    1.582015   -0.001183
C       -3.932030    0.865031   -0.001146
C       -3.499549   -0.551096   -0.001494
H       -4.442360    1.199755   -0.906637
H       -4.442155    1.199211    0.904652
H       -3.680253   -1.120849   -0.913484
H       -3.681260   -1.121622    0.909808

33
Pd-O-t_155, G=-741.436235 a.u.
C        2.040398   -2.128626   -0.000988
C        1.069656   -1.146489   -0.000202
C        1.457447    0.221127    0.000031
C        2.846776    0.556425   -0.000380
C        3.813778   -0.480378   -0.001196
C        3.414904   -1.797153   -0.001549
H        1.760011   -3.177078   -0.001111
C        3.193540    1.931905   -0.000010
H        4.867849   -0.219001   -0.001548
H        4.150914   -2.594478   -0.002211
C        2.204084    2.887693    0.000660
C        0.856890    2.471016    0.000864
H        4.242550    2.214624   -0.000269
H        2.435585    3.947021    0.000984
H        0.055942    3.203819    0.001241
N        0.492033    1.195771    0.000551
N       -0.366448   -1.487440    0.000843
C       -0.717216   -2.274909   -1.222648
H       -0.174092   -3.227093   -1.242767
H       -1.788791   -2.478961   -1.215567
H       -0.461843   -1.694974   -2.110735
C       -0.715648   -2.271709    1.226926
H       -1.787179   -2.476100    1.221651
H       -0.172076   -3.223606    1.248917
H       -0.459402   -1.689305    2.113143
Pd      -1.498776    0.356624   -0.000161
H       -2.679814    1.806226   -0.001153
C       -3.708395    1.214154   -0.001399
C       -3.450421   -0.246833   -0.001273
H       -4.177809    1.604601   -0.906843
H       -4.178348    1.604596    0.903764
H       -3.701282   -0.790315   -0.912584
H       -3.702358   -0.790345    0.909724

23
Pd-O-t_156, G=-643.393251 a.u.
C       -2.702256   -1.855302    0.000109
C       -1.357622   -1.246382   -0.000003
C       -3.798001   -1.052959    0.000270
C       -1.341198    0.211552    0.000052
C       -2.508820    1.039232    0.000136
C       -3.724164    0.416282    0.000298
C       -1.986242    2.402307   -0.000017
H       -2.558365    3.320057   -0.000012
C       -0.624839    2.287469   -0.000301
H       -4.788508   -1.497557    0.000340
H       -4.656431    0.975132    0.000378
H        0.128133    3.061990   -0.000589
N       -0.235650    0.928564   -0.000144
H       -2.774523   -2.937641    0.000073
O       -0.288486   -1.877408   -0.000369
Pd       1.463908   -0.275563   -0.000172
H        3.136770   -1.219441    0.000105
C        3.849159   -0.289897    0.000618
C        3.051544    0.967466    0.000365
H        4.436068   -0.457390   -0.905052
H        4.435195   -0.457640    0.906801
H        3.057251    1.564516   -0.911885
H        3.056702    1.564578    0.912574

25
Pd-O-t_157, G=-682.342239 a.u.
C       -3.392310   -1.860381   -0.000041
C       -2.027417   -2.045641   -0.000413
C       -0.976432   -1.072712   -0.000330
C       -4.179975   -0.679035    0.000536
C       -1.211548    0.333452   -0.000460
C       -3.754819    0.632096    0.000677
C       -2.425844    1.107339    0.000188
H       -3.971682   -2.782674   -0.000124
H       -1.662065   -3.069483   -0.000713
H       -5.255677   -0.838586    0.000946
H       -4.530261    1.397007    0.001232
C       -0.608812    2.437945   -0.000371
H        0.075975    3.277348   -0.000683
C       -1.997126    2.461040    0.000353
H       -2.634285    3.336125    0.000829
O        0.242000   -1.508550   -0.000321
N       -0.133054    1.162036   -0.000948
Pd       1.666733    0.005748   -0.000110
H        3.157079    1.130549    0.000545
C        4.008308    0.302231    0.000375
C        3.400862   -1.053728    0.001041
H        4.564931    0.566731    0.902622
H        4.564063    0.565933   -0.902630
H        3.503861   -1.643843    0.911558
H        3.504384   -1.644991   -0.908666

25
Pd-O-t_158, G=-682.363963 a.u.
C        1.900970   -2.331505   -0.000067
C        0.909030   -1.342295    0.000064
C        1.351943    0.028728   -0.000079
C        2.743278    0.361262    0.000033
C        3.701747   -0.679123    0.000058
C        3.266179   -1.993416   -0.000060
H        1.587390   -3.370706   -0.000077
C        3.068758    1.742072    0.000215
H        4.759999   -0.434910    0.000138
H        3.998831   -2.797166   -0.000116
C        2.070532    2.691590    0.000139
C        0.723518    2.271014   -0.000200
H        4.115129    2.038657    0.000398
H        2.299094    3.752636    0.000330
H       -0.086499    2.994729   -0.000526
N        0.378973    0.991153   -0.000310
O       -0.370338   -1.636992    0.000094
Pd      -1.568512    0.018078   -0.000035
H       -2.964435    1.311822   -0.000642
C       -3.881209    0.573705    0.000145
C       -3.401580   -0.838528    0.000126
H       -4.417018    0.881676   -0.901310
H       -4.415708    0.881785    0.902334
H       -3.567141   -1.416656   -0.908803
H       -3.567216   -1.416629    0.909056

29
Pd-O-t_159, G=-721.977875 a.u.
C        3.613988    1.593754   -0.000304
C        2.243961    1.862488   -0.000085
C        1.177382    0.957527    0.000021
C        4.314345    0.380974   -0.000391
C        1.263316   -0.444965   -0.000026
C        3.797577   -0.909817   -0.000208
C        2.453376   -1.296704    0.000025
H        4.239257    2.483343   -0.000410
H        5.397424    0.464111   -0.000570
H        4.521783   -1.721743   -0.000212
O       -0.126532    1.417288    0.000170
N        0.153883   -1.223515    0.000183
C        0.572643   -2.523305    0.000388
H       -0.152131   -3.327225    0.000570
C        1.954260   -2.620094    0.000306
H        2.543123   -3.526984    0.000375
C       -0.409140    2.837666    0.000603
H       -0.001758    3.302583   -0.900665
H       -1.493706    2.916180    0.000530
H       -0.001875    3.301994    0.902235
H        1.991263    2.915498    0.000024
Pd      -1.703539   -0.180989   -0.000001
H       -3.027720   -1.390484    0.000053
C       -3.999796   -0.656702   -0.000508
C       -3.545372    0.737114   -0.000258
H       -4.497159   -0.999037    0.908768
H       -4.496237   -0.999055   -0.910277
H       -3.672071    1.312351    0.917183
H       -3.671578    1.312629   -0.917588

29
Pd-O-t_160, G=-721.963240 a.u.
C        3.754658   -1.044136    0.000753
C        2.354103   -1.332319    0.000132
C        1.288515   -0.442972   -0.000438
C        4.323493    0.194536    0.000731
C        1.145566    0.995242   -0.000324
C        3.666017    1.468527    0.000073
C        2.342725    1.816211   -0.000378
H        4.414834   -1.907244    0.001244
H        5.409079    0.234872    0.001212
H        4.349415    2.314834   -0.000042
O        0.113522   -1.170817   -0.000945
N       -0.075913    1.488205   -0.000272
H        2.152657    2.882978   -0.000792
C       -0.279879    2.937640   -0.000094
H       -1.350128    3.143227   -0.000102
H        0.153762    3.409821    0.891114
H        0.153747    3.410074   -0.891178
C        0.436705   -2.514271   -0.000610
C        1.777753   -2.657581    0.000020
H        2.324592   -3.590151    0.000311
H       -0.399357   -3.195341   -0.001066
Pd      -1.710746    0.076943   -0.000010
H       -3.235585    1.028469    0.000726
C       -4.059633    0.134815    0.000840
C       -3.362307   -1.155144    0.000290
H       -4.611204    0.381448   -0.908262
H       -4.610533    0.380987    0.910469
H       -3.380288   -1.743527   -0.917028
H       -3.379767   -1.743979    0.917328

29
Pd-O-t_161, G=-722.014517 a.u.
C        2.099906    2.171909   -0.000124
C        1.102032    1.222479    0.000021
C        1.420299   -0.166497    0.000039
C        2.793416   -0.555736   -0.000025
C        3.804981    0.439817   -0.000148
C        3.458591    1.769556   -0.000206
H        1.868006    3.229697   -0.000165
C        3.076341   -1.945017    0.000041
H        4.846856    0.135174   -0.000202
H        4.226825    2.535880   -0.000324
C        2.045253   -2.857005    0.000119
C        0.718169   -2.384576    0.000103
H        4.111476   -2.274759    0.000016
H        2.231371   -3.925256    0.000183
H       -0.113132   -3.082167    0.000089
N        0.409085   -1.092713    0.000072
C       -0.644907    2.919050    0.000262
H       -0.267276    3.411393   -0.900059
H       -1.732481    2.923064    0.000519
H       -0.266842    3.411348    0.900423
O       -0.252248    1.528817    0.000149
Pd      -1.574919   -0.214264    0.000005
H       -2.773962   -1.566440    0.000002
C       -3.810448   -0.939736   -0.000259
C       -3.498939    0.495804   -0.000083
H       -4.274243   -1.327321    0.908687
H       -4.273795   -1.327177   -0.909491
H       -3.685213    1.055326    0.916838
H       -3.685078    1.055539   -0.916899

27
Pd-O-t_162, G=-949.423927 a.u.
C        3.007576    1.206976   -0.000010
C        1.611239    0.836622   -0.000021
C        3.982243    0.244540    0.000004
C        1.326983   -0.579100   -0.000022
C        2.362863   -1.581276   -0.000008
C        3.672074   -1.162906    0.000004
C        1.666238   -2.847007   -0.000001
H        2.106548   -3.834239    0.000009
C        0.332734   -2.543059   -0.000015
H        5.026265    0.540725    0.000014
H        4.490437   -1.878215    0.000015
H       -0.515346   -3.212618   -0.000015
N        0.125832   -1.155426   -0.000030
H        3.286119    2.254962   -0.000009
C        0.605666    3.597780    0.000015
H        1.679784    3.794138   -0.000451
H        0.151969    4.061440   -0.883846
H        0.152775    4.061233    0.884404
P        0.204059    1.806612   -0.000025
Pd      -1.554760    0.085081    0.000028
H       -3.296736    0.857827    0.000071
C       -3.934628   -0.136647   -0.000110
C       -3.044714   -1.323038    0.000052
H       -4.530437   -0.011609   -0.906856
H       -4.530821   -0.011616    0.906389
H       -2.986434   -1.912220   -0.914430
H       -2.986522   -1.912027    0.914668

33
Pd-O-t_163, G=-1028.051854 a.u.
C       -3.764273    1.445602    0.000416
C       -2.389336    1.698525    0.000217
C       -1.317849    0.795865   -0.000000
C       -4.456004    0.228271    0.000444
C       -1.403176   -0.600962   -0.000106
C       -3.941539   -1.066818    0.000271
C       -2.602313   -1.465311    0.000032
H       -4.392339    2.333536    0.000583
H       -2.128160    2.754302    0.000273
H       -5.539997    0.305415    0.000628
H       -4.672367   -1.873029    0.000344
N       -0.294044   -1.393764   -0.000341
C       -0.722507   -2.685523   -0.000381
H       -0.004242   -3.496106   -0.000594
C        0.532788    2.564223   -1.460636
H        0.382632    1.986366   -2.376406
H       -0.208670    3.368348   -1.412051
H        1.532934    3.007564   -1.490130
C        0.533004    2.565054    1.459562
H        0.382481    1.987831    2.375674
H        1.533338    3.007979    1.488932
H       -0.208086    3.369478    1.410376
C       -2.109363   -2.783879   -0.000159
H       -2.695041   -3.693002   -0.000146
P        0.424515    1.449995   -0.000202
Pd       1.658746   -0.450673   -0.000003
H        3.109611   -1.884922    0.000668
C        4.008379   -1.166128    0.000409
C        3.566025    0.272645    0.000746
H        4.552584   -1.460341   -0.900478
H        4.553121   -1.460573    0.900910
H        3.794066    0.837910   -0.903354
H        3.793379    0.837254    0.905431

33
Pd-O-t_164, G=-1028.092970 a.u.
C        2.231477    2.055120   -0.000407
C        1.229976    1.098445   -0.000045
C        1.581838   -0.285103    0.000044
C        2.962389   -0.655128   -0.000191
C        3.954033    0.360483   -0.000574
C        3.597004    1.689861   -0.000693
H        1.977391    3.111920   -0.000499
C        3.286252   -2.035791   -0.000055
H        5.000681    0.069508   -0.000788
H        4.358172    2.463359   -0.000988
C        2.278599   -2.971559    0.000351
C        0.940910   -2.526256    0.000613
H        4.330010   -2.337665   -0.000280
H        2.487586   -4.035561    0.000469
H        0.128779   -3.247103    0.000970
N        0.593705   -1.244844    0.000436
C       -0.833015    2.611793   -1.457906
H       -0.610755    2.060518   -2.375229
H       -1.882827    2.919829   -1.480149
H       -0.202476    3.505976   -1.411230
P       -0.552232    1.526959    0.000337
C       -0.832583    2.610790    1.459422
H       -0.201862    3.504873    1.413261
H       -1.882330    2.919015    1.482086
H       -0.610248    2.058809    2.376301
Pd      -1.496980   -0.528816   -0.000094
H       -2.789137   -2.152852   -0.001055
C       -3.757496   -1.540728   -0.000452
C       -3.477634   -0.058450   -0.000808
H       -4.269729   -1.889403    0.899940
H       -4.270773   -1.889715   -0.900147
H       -3.772561    0.476626    0.902452
H       -3.771774    0.476045   -0.904677

23
Pd-O-t_165, G=-966.373020 a.u.
C       -2.894521   -1.596452    0.000562
C       -1.519008   -1.106945    0.000043
C       -3.938771   -0.719455    0.000779
C       -1.366616    0.317592   -0.000068
C       -2.469385    1.232550   -0.000015
C       -3.740992    0.722579    0.000510
C       -1.861608    2.551879   -0.000365
H       -2.371247    3.505857   -0.000500
C       -0.504925    2.343579   -0.000593
H       -4.957189   -1.094373    0.001133
H       -4.614733    1.369071    0.000736
H        0.293843    3.070799   -0.000907
N       -0.208513    0.978888   -0.000355
H       -3.059699   -2.668547    0.000733
S       -0.184490   -2.110844   -0.000648
Pd       1.507309   -0.191962   -0.000201
H        3.215939   -1.006570    0.000266
C        3.881941   -0.028654    0.001076
C        3.022627    1.179687    0.000747
H        4.473609   -0.172948   -0.905390
H        4.472247   -0.173440    0.908347
H        2.985576    1.771908   -0.913311
H        2.984403    1.771624    0.914934

25
Pd-O-t_166, G=-1005.333031 a.u.
C        3.683434   -1.622929    0.000080
C        2.330591   -1.912506   -0.000004
C        1.207571   -1.043279   -0.000066
C        4.364674   -0.385540    0.000114
C        1.293842    0.369239   -0.000037
C        3.821248    0.883932    0.000055
C        2.460463    1.240977   -0.000012
H        4.331595   -2.497767    0.000114
H        2.078759   -2.970406   -0.000023
H        5.450377   -0.446978    0.000172
H        4.524580    1.715386    0.000038
C        0.559838    2.435803    0.000002
H       -0.180675    3.226453    0.000029
C        1.942434    2.557997   -0.000161
H        2.518037    3.474429   -0.000263
N        0.167768    1.132819   -0.000020
S       -0.362265   -1.808665   -0.000121
Pd      -1.702129    0.089049    0.000038
H       -3.247429    1.388050    0.000139
C       -4.095904    0.606719    0.000053
C       -3.535717   -0.789833   -0.000013
H       -4.663467    0.862924   -0.899105
H       -4.663527    0.862813    0.899205
H       -3.711674   -1.372835   -0.904700
H       -3.711651   -1.372908    0.904634

25
Pd-O-t_167, G=-1005.361354 a.u.
C        2.252763   -2.183783   -0.000073
C        1.171553   -1.306396    0.000105
C        1.451802    0.099081    0.000091
C        2.808541    0.562934   -0.000102
C        3.870670   -0.373867   -0.000258
C        3.584038   -1.723068   -0.000242
H        2.058572   -3.252428   -0.000094
C        3.026751    1.963330   -0.000139
H        4.895849   -0.014421   -0.000411
H        4.392049   -2.449908   -0.000374
C        1.957472    2.828820    0.000052
C        0.654496    2.291149    0.000270
H        4.047612    2.337912   -0.000311
H        2.094480    3.905235    0.000045
H       -0.211029    2.947562    0.000488
N        0.406226    0.988499    0.000267
S       -0.479220   -1.928426    0.000242
Pd      -1.586247    0.100221    0.000069
H       -3.061249    1.555201   -0.000246
C       -3.953605    0.837532   -0.000485
C       -3.488392   -0.598813   -0.000243
H       -4.508095    1.124430   -0.898958
H       -4.508687    1.124565    0.897580
H       -3.712159   -1.167334   -0.903580
H       -3.712593   -1.167180    0.903085

29
Pd-O-t_168, G=-1044.977013 a.u.
C        3.752064    1.469194   -0.296803
C        2.385756    1.758386   -0.337823
C        1.299388    0.888583   -0.193447
C        4.409564    0.245463   -0.123152
C        1.328439   -0.495755   -0.008964
C        3.857409   -1.022171    0.049637
C        2.507490   -1.379603    0.098785
H        4.402393    2.330321   -0.430456
H        2.138478    2.802030   -0.515191
H        5.495168    0.291006   -0.132501
H        4.564071   -1.842331    0.158442
C        0.597813   -2.542036    0.264409
H       -0.141942   -3.325466    0.371235
C        1.980382   -2.674392    0.273915
H        2.544285   -3.589392    0.393221
N        0.202418   -1.248598    0.098268
S       -0.348519    1.656663   -0.332371
C       -0.427415    2.603582    1.246556
H       -1.415905    3.067237    1.274153
H       -0.295916    1.940902    2.102200
H        0.338193    3.381969    1.232996
Pd      -1.702829   -0.256318   -0.067649
H       -3.072553   -1.594936    0.040596
C       -4.011253   -0.898941   -0.083974
C       -3.589108    0.520477   -0.225471
H       -4.572204   -1.120975    0.826619
H       -4.488260   -1.324678   -0.969502
H       -3.814760    1.185985    0.608090
H       -3.734723    0.985805   -1.199995

29
Pd-O-t_169, G=-1045.016841 a.u.
C       -2.272374   -2.055022   -0.410128
C       -1.232035   -1.165990   -0.219073
C       -1.489793    0.222474   -0.032657
C       -2.850056    0.664196   -0.012182
C       -3.896554   -0.278618   -0.189023
C       -3.614309   -1.610677   -0.387852
H       -2.061163   -3.106553   -0.582073
C       -3.096512    2.047215    0.180625
H       -4.924297    0.072441   -0.173448
H       -4.415077   -2.327919   -0.534903
C       -2.039762    2.913963    0.335723
C       -0.729027    2.398592    0.290709
H       -4.121755    2.406180    0.201262
H       -2.191127    3.977215    0.484949
H        0.121493    3.063971    0.401466
N       -0.452524    1.111478    0.112737
S        0.462479   -1.783498   -0.247357
C        0.599177   -2.550226    1.424259
H       -0.081397   -3.403074    1.469085
H        1.629280   -2.899288    1.524994
H        0.365135   -1.826111    2.204938
Pd       1.570984    0.282271   -0.079710
H        2.823246    1.766768   -0.045507
C        3.812289    1.159700   -0.189954
C        3.516364   -0.297753   -0.289783
H        4.385682    1.447702    0.694175
H        4.221660    1.603552   -1.100246
H        3.833853   -0.921576    0.546197
H        3.672750   -0.769254   -1.259686

23
Pd-O-t_170, G=-1028.606257 a.u.
C        2.695874   -1.781182    0.000389
C        1.500845   -1.089531   -0.000222
C        1.439848    0.298353   -0.000520
C        2.654246    1.057929   -0.000143
C        3.880704    0.367297    0.000573
C        3.891576   -1.024507    0.000822
H        4.820460    0.914136    0.000901
H        4.838487   -1.557148    0.001261
C        0.840332    2.394443   -0.000222
H        0.158312    3.236648   -0.000308
N        0.342817    1.110777   -0.000344
C        2.223960    2.421995   -0.000287
H        2.849712    3.304927   -0.000330
H        2.720908   -2.865556    0.000545
Cl      -0.095364   -1.939777   -0.000498
Pd      -1.506421    0.103201   -0.000124
H       -2.782897    1.422241   -0.000995
C       -3.776520    0.748695    0.001216
C       -3.410809   -0.681608    0.000169
H       -4.271431    1.110489   -0.902547
H       -4.267368    1.109616    0.907520
H       -3.595285   -1.246072   -0.913591
H       -3.594400   -1.247061    0.913486

23
Pd-O-t_171, G=-668.231428 a.u.
C        2.465695   -1.959617   -0.000147
C        1.334777   -1.179064    0.000053
C        1.378496    0.205326    0.000358
C        2.633971    0.881535    0.000184
C        3.809554    0.100085    0.000061
C        3.715869   -1.287889   -0.000139
H        4.787971    0.574144   -0.000094
H        4.621918   -1.887382   -0.000116
C        0.901729    2.330452   -0.000110
H        0.274132    3.213953   -0.000141
N        0.327089    1.081277    0.000271
C        2.286549    2.270123   -0.000145
H        2.963551    3.114475   -0.000636
H        2.400089   -3.042207   -0.000360
F        0.042674   -1.742631    0.000115
Pd      -1.480946    0.023558   -0.000054
H       -2.806797    1.206903   -0.000087
C       -3.777780    0.454095    0.000084
C       -3.312617   -0.934319   -0.000030
H       -4.278846    0.796139   -0.907327
H       -4.278759    0.796394    0.907442
H       -3.425751   -1.512730   -0.916556
H       -3.425141   -1.512965    0.916412

31
Pd-O-t_172, G=-702.919599 a.u.
C        2.719784    1.434786    0.000115
C        1.447044    0.874570    0.000025
C        1.337942   -0.514930   -0.000024
C        2.465332   -1.386753   -0.000008
C        3.744411   -0.796987    0.000091
C        3.855526    0.591133    0.000157
H        2.856272    2.513139    0.000161
H        4.640905   -1.412769    0.000095
H        4.841979    1.047611    0.000232
C        0.532921   -2.558376   -0.000040
H       -0.226848   -3.329637   -0.000040
C        0.053015    2.460566    1.215495
H       -0.928911    2.945152    1.221551
H        0.144960    1.823965    2.097762
H        0.829163    3.238207    1.255584
N        0.173834   -1.232211   -0.000034
N        0.179811    1.623623   -0.000057
C        0.053058    2.460216   -1.215867
H       -0.928862    2.944816   -1.222093
H        0.829226    3.237826   -1.256149
H        0.145019    1.823351   -2.097939
C        1.910722   -2.707207   -0.000124
H        2.449207   -3.646013   -0.000160
Pd      -1.446863   -0.034514    0.000032
H       -3.196758    0.860584    0.000210
C       -3.856104   -0.096063    0.000110
C       -2.997146   -1.327909    0.000027
H       -4.463184    0.034692   -0.899665
H       -4.463222    0.034552    0.899881
H       -3.023937   -1.932969   -0.906605
H       -3.023854   -1.933031    0.906621

25
Pd-O-t_173, G=-682.342238 a.u.
C       -3.392335   -1.860332   -0.000082
C       -2.027447   -2.045617   -0.000459
C       -0.976443   -1.072713   -0.000326
C       -4.179976   -0.678969    0.000520
C       -1.211533    0.333453   -0.000412
C       -3.754795    0.632156    0.000669
C       -2.425810    1.107368    0.000192
H       -3.971722   -2.782614   -0.000192
H       -1.662109   -3.069468   -0.000798
H       -5.255681   -0.838498    0.000905
H       -4.530222    1.397082    0.001174
C       -0.608732    2.437909   -0.000374
H        0.076088    3.277286   -0.000686
C       -1.997050    2.461052    0.000239
H       -2.634179    3.336159    0.000610
O        0.241974   -1.508556   -0.000382
N       -0.133010    1.161986   -0.000853
Pd       1.666727    0.005685   -0.000018
H        3.156762    1.130593    0.000297
C        4.008152    0.302377    0.000105
C        3.400934   -1.053681    0.001000
H        4.564844    0.567083    0.902246
H        4.563716    0.566106   -0.903009
H        3.504129   -1.643712    0.911549
H        3.504418   -1.645015   -0.908666

27
Pd-O-t_174, G=-683.489480 a.u.
C       -2.448775    1.800646   -0.000027
C       -1.307288    1.018367   -0.000003
C       -1.408880   -0.371063    0.000059
C       -2.667204   -1.032987   -0.000032
C       -3.833227   -0.235775   -0.000036
C       -3.710544    1.147549   -0.000034
H       -4.820033   -0.692412   -0.000086
H       -4.604876    1.765145   -0.000020
C       -0.952667   -2.502334    0.000037
H       -0.335004   -3.393075    0.000119
N       -0.368017   -1.258667    0.000147
O        0.025310    1.481029   -0.000031
C       -2.337611   -2.425872   -0.000056
H       -3.024483   -3.262447   -0.000208
C        0.249039    2.890106    0.000052
H        1.328868    3.035332    0.000230
H       -0.189590    3.342851   -0.896167
H       -0.189866    3.342799    0.896159
H       -2.403869    2.884231   -0.000080
Pd       1.450178   -0.213341    0.000018
H        2.728925   -1.472273   -0.000071
C        3.719622   -0.766454   -0.000091
C        3.323805    0.651258   -0.000043
H        4.212441   -1.126028   -0.905559
H        4.212522   -1.126268    0.905236
H        3.496408    1.218764   -0.914635
H        3.496396    1.218842    0.914500

27
Pd-O-t_175, G=-683.472356 a.u.
C        2.612465   -1.098260    0.000902
C        1.436016   -0.365038   -0.002252
C        1.275251    1.032719   -0.003666
C        2.524752    1.707263    0.004097
C        3.743889    1.001279    0.008037
C        3.832998   -0.390034    0.006190
H        2.545108    2.791971    0.005202
H        4.663402    1.582820    0.012898
H        4.790938   -0.899290    0.010085
C       -0.128959    2.978298   -0.003023
H       -1.190546    3.242322   -0.015013
H        0.318172    3.442890    0.893704
H        0.340306    3.456895   -0.880633
C        0.838992   -2.508914   -0.003177
H        0.099629   -3.294031   -0.004689
N        0.014676    1.538935   -0.014677
O        0.332784   -1.214193   -0.003907
C        2.192372   -2.488334   -0.000081
H        2.829532   -3.362709    0.001720
Pd      -1.471111    0.045131   -0.001714
H       -3.009268    0.963028    0.019976
C       -3.810197    0.045390    0.018381
C       -3.096947   -1.240655   -0.002851
H       -4.382077    0.291636   -0.878612
H       -4.364477    0.271454    0.931552
H       -3.137271   -1.821642   -0.923890
H       -3.121128   -1.842654    0.905193

31
Pd-O-t_176, G=-989.562102 a.u.
C        2.956322    1.090262   -0.000061
C        1.618955    0.686344   -0.000145
C        1.350321   -0.691576   -0.000123
C        2.380951   -1.682224    0.000012
C        3.714619   -1.238421    0.000109
C        3.988173    0.129692    0.000060
H        3.214164    2.147203   -0.000100
H        4.534480   -1.953524    0.000207
H        5.021493    0.467182    0.000123
C        0.345747   -2.648993   -0.000095
H       -0.488294   -3.338975   -0.000138
C        0.272437    2.858571    1.441983
H       -0.578074    3.548449    1.463083
H        0.270716    2.274653    2.366704
H        1.200196    3.438741    1.391861
N        0.117464   -1.291796   -0.000172
C        0.272360    2.859136   -1.441621
H       -0.578193    3.548979   -1.462324
H        1.200081    3.439353   -1.391348
H        0.270559    2.275634   -2.366605
C        1.698068   -2.939740    0.000009
H        2.139619   -3.927839    0.000055
P        0.118307    1.707562   -0.000050
Pd      -1.532625   -0.090888   -0.000057
H       -3.269339    0.682414    0.000016
C       -3.908043   -0.313185    0.000118
C       -3.024209   -1.510872    0.000155
H       -4.512185   -0.185505   -0.901629
H       -4.512103   -0.185377    0.901902
H       -3.001773   -2.107745   -0.910608
H       -3.001655   -2.107619    0.910997

25
Pd-O-t_177, G=-1005.333031 a.u.
C        3.683509   -1.622812    0.000062
C        2.330687   -1.912492    0.000003
C        1.207630   -1.043306   -0.000016
C        4.364701   -0.385393    0.000102
C        1.293906    0.369220   -0.000007
C        3.821245    0.884070    0.000038
C        2.460442    1.241051   -0.000026
H        4.331730   -2.497605    0.000082
H        2.078937   -2.970411   -0.000041
H        5.450404   -0.446817    0.000156
H        4.524550    1.715547    0.000004
C        0.559689    2.435705   -0.000005
H       -0.180901    3.226285    0.000024
C        1.942280    2.558025   -0.000162
H        2.517819    3.474497   -0.000266
N        0.167763    1.132669   -0.000024
S       -0.362177   -1.808699   -0.000134
Pd      -1.702130    0.088989    0.000059
H       -3.247384    1.388065    0.000113
C       -4.095937    0.606823    0.000005
C       -3.535818   -0.789751   -0.000045
H       -4.663426    0.863130   -0.899171
H       -4.663537    0.863033    0.899139
H       -3.711841   -1.372768   -0.904710
H       -3.711879   -1.372818    0.904585

27
Pd-O-t_178, G=-1006.498741 a.u.
C        2.630451    1.668269   -0.401430
C        1.441897    0.960988   -0.238918
C        1.476422   -0.418107   -0.012144
C        2.717012   -1.127710    0.074883
C        3.909040   -0.397488   -0.074290
C        3.856796    0.977018   -0.308271
H        4.873640   -0.896821   -0.015729
H        4.781228    1.535103   -0.430607
C        0.956427   -2.507303    0.330948
H        0.307573   -3.363071    0.478717
N        0.411727   -1.257714    0.142761
C        2.341338   -2.488672    0.302520
H        2.998455   -3.339602    0.427053
H        2.618964    2.736692   -0.599324
S       -0.191765    1.707702   -0.337875
C       -0.319426    2.539401    1.300700
H       -1.334234    2.933285    1.396318
H       -0.108788    1.828337    2.100258
H        0.399788    3.361373    1.324752
Pd      -1.458542   -0.283987   -0.069046
H       -2.820650   -1.659897    0.052810
C       -3.762409   -0.982970   -0.094057
C       -3.363203    0.447770   -0.262303
H       -4.337944   -1.193830    0.810952
H       -4.232913   -1.432069   -0.972397
H       -3.637811    1.122206    0.550215
H       -3.534287    0.885299   -1.246085

31
Pd-O-t_179, G=-723.159693 a.u.
C        2.592742   -1.263541   -0.000318
C        1.431503   -0.485924    0.000495
C        1.389948    0.899615    0.000008
C        2.633260    1.538581   -0.001203
C        3.826698    0.793160   -0.001969
C        3.828604   -0.600963   -0.001567
H        2.688929    2.622642   -0.001592
H        4.771939    1.326399   -0.002938
H        4.761907   -1.154365   -0.002245
C       -0.066963    2.417114   -1.221095
H       -1.062758    2.867275   -1.216091
H        0.681332    3.218546   -1.253592
H        0.043647    1.791308   -2.108956
C        0.790032   -2.620389    0.001488
H        0.025112   -3.380329    0.002450
N        0.090756    1.575858    0.000877
C       -0.066268    2.414740    1.224599
H        0.682270    3.215905    1.258284
H       -1.061981    2.865104    1.220979
H        0.044650    1.787169    2.111175
O        0.314893   -1.300708    0.001707
C        2.138759   -2.640791    0.000353
H        2.752824   -3.530724    0.000045
Pd      -1.496847   -0.064854   -0.000082
H       -3.093848    0.809758   -0.001656
C       -3.853982   -0.127866   -0.002180
C       -3.074304   -1.374577   -0.001047
H       -4.422572    0.075549   -0.911684
H       -4.424381    0.076074    0.906075
H       -3.052532   -1.963997   -0.917676
H       -3.054194   -1.963348    0.916039

25
Pd-O-t_180, G=-702.573156 a.u.
C        3.335909   -1.982372   -0.000222
C        1.966054   -2.078685   -0.000114
C        0.966086   -1.044593    0.000163
C        4.200959   -0.847259   -0.000125
C        1.339362    0.336429    0.000011
C        3.868190    0.482407    0.000048
C        2.554094    1.026896    0.000049
H        3.855376   -2.937826   -0.000426
H        1.533791   -3.075630   -0.000229
H        5.262722   -1.077694   -0.000185
H        4.680970    1.203730    0.000203
C        0.859799    2.503050   -0.000112
H        0.156550    3.321819   -0.000150
C        2.210601    2.426646   -0.000071
H        2.902176    3.257521   -0.000063
O       -0.261830   -1.391556    0.000512
O        0.306896    1.245320   -0.000140
Pd      -1.771241    0.047291    0.000135
H       -3.355719    1.093445   -0.000018
C       -4.139934    0.216854   -0.000254
C       -3.427429   -1.086671   -0.000453
H       -4.710486    0.428067   -0.907131
H       -4.710732    0.427739    0.906538
H       -3.449954   -1.681191   -0.913697
H       -3.450302   -1.681676    0.912469

23
Pd-O-t_181, G=-664.093810 a.u.
C        1.311370    2.397312    0.000014
C        2.635778    2.115667   -0.000441
C        2.769026    0.671341    0.000104
C        1.460852    0.189662    0.000891
C        3.821317   -0.261910   -0.000632
C        1.058161   -1.152506    0.000534
C        2.136488   -2.059969   -0.000102
C        3.470488   -1.612243   -0.000622
H        4.860341    0.051431   -0.001112
H        0.747265    3.317354    0.000054
H        3.433167    2.846648   -0.000965
H        4.259778   -2.360300   -0.001120
O        0.552052    1.239052    0.000844
O       -0.217749   -1.517985    0.000799
H        1.912226   -3.122350   -0.000345
Pd      -1.491194    0.071426    0.000048
H       -3.090305    1.259902   -0.000653
C       -3.885788    0.422129   -0.000780
C       -3.218413   -0.923066   -0.000370
H       -4.465287    0.637291   -0.902390
H       -4.465944    0.637632    0.900322
H       -3.312867   -1.520203   -0.907600
H       -3.313550   -1.520045    0.906890

23
Pd-O-t_182, G=-1048.844227 a.u.
C       -0.627522    2.371884   -0.001237
C       -1.966321    2.520186   -0.000254
C       -2.550191    1.193184    0.000272
C       -1.466784    0.307879   -0.000479
C       -3.849548    0.664852    0.001210
C       -1.613748   -1.068464   -0.000253
C       -2.900089   -1.593870    0.000700
C       -4.003335   -0.719779    0.001395
H       -4.715911    1.317829    0.001789
H        0.205956    3.055579   -0.002022
H       -2.494393    3.463750    0.000048
H       -5.000230   -1.148180    0.002132
O       -0.275864    1.009313   -0.001520
H       -3.048542   -2.668232    0.000924
Cl      -0.178403   -2.102925   -0.001020
Pd       1.595250   -0.169086   -0.000137
H        3.257603   -0.975385    0.000830
C        3.955101   -0.007434    0.001751
C        3.105608    1.195850    0.001123
H        4.535933   -0.169647   -0.908586
H        4.534163   -0.169933    0.913155
H        3.043076    1.780864   -0.916991
H        3.041588    1.780821    0.919160

23
Pd-O-t_183, G=-688.475493 a.u.
C       -0.739156    2.303671   -0.000861
C       -2.086409    2.355029    0.000278
C       -2.579234    0.989742    0.000238
C       -1.434183    0.192359   -0.000938
C       -3.831646    0.353567    0.001346
C       -1.475589   -1.187317   -0.000696
C       -2.699229   -1.827481    0.000364
C       -3.869807   -1.039933    0.001337
H       -4.750400    0.930152    0.002230
H        0.043721    3.044923   -0.001552
H       -2.677329    3.260647    0.000950
H       -4.829355   -1.546241    0.002168
O       -0.291211    0.968025   -0.001680
H       -2.746946   -2.910942    0.000498
F       -0.277006   -1.867996   -0.001396
Pd       1.549615   -0.257777   -0.000204
H        3.171735   -1.189151    0.000575
C        3.921230   -0.271964    0.001780
C        3.144120    0.984504    0.001088
H        4.494701   -0.462710   -0.907835
H        4.492465   -0.463012    0.912727
H        3.121331    1.574286   -0.916158
H        3.119956    1.574475    0.918172

27
Pd-O-t_184, G=-703.741312 a.u.
C        0.705809   -2.506444   -0.002362
C        2.053107   -2.567820   -0.000184
C        2.553856   -1.206051    0.000581
C        1.419598   -0.397878   -0.001234
C        3.813565   -0.583188    0.002586
C        1.432969    0.990833   -0.000796
C        2.683899    1.601086    0.001166
C        3.851299    0.807234    0.002759
H        4.728795   -1.165095    0.003992
H       -0.081919   -3.242593   -0.004052
H        2.638365   -3.477013    0.000686
H        4.811327    1.313259    0.004283
O        0.271129   -1.170860   -0.003320
O        0.196002    1.614450   -0.002108
H        2.776925    2.680636    0.001590
C        0.169544    3.057124   -0.001928
H        0.658664    3.440167    0.898073
H        0.661288    3.440361   -0.900410
H       -0.882371    3.338923   -0.003502
Pd      -1.537054    0.080320   -0.000117
H       -3.154338    0.991066    0.002440
C       -3.904364    0.066377    0.003419
C       -3.118912   -1.183208    0.001672
H       -4.478804    0.258403   -0.905075
H       -4.475780    0.257735    0.913950
H       -3.099839   -1.773420   -0.915171
H       -3.097077   -1.774252    0.917915

29
Pd-O-t_185, G=-1008.587060 a.u.
C       -3.530112    1.744202    0.393806
C       -2.179558    1.874646    0.140920
C       -1.184753    0.893455   -0.158049
C       -4.367636    0.594752    0.422512
C       -1.511001   -0.487712   -0.139475
C       -4.010695   -0.719400    0.252651
C       -2.701489   -1.219663    0.021979
H       -4.046147    2.681131    0.590446
H       -1.818666    2.898195    0.160039
H       -5.419720    0.789503    0.611807
H       -4.797913   -1.465621    0.321100
C       -1.002799   -2.654741   -0.264021
H       -0.292310   -3.457226   -0.391708
C       -2.340599   -2.608695   -0.071757
H       -3.011598   -3.453003    0.001724
O       -0.478399   -1.385681   -0.305445
P        0.445277    1.372304   -0.736204
C        0.762441    3.049672    0.003005
H        1.814380    3.282856   -0.185804
H        0.166426    3.819388   -0.497572
H        0.584930    3.084153    1.081873
Pd       1.743235   -0.386774   -0.012412
H        3.445049   -1.644683    0.601395
C        4.165849   -0.778853    0.666975
C        3.499617    0.536913    0.321883
H        4.965638   -1.043375   -0.030192
H        4.527814   -0.812003    1.698370
H        3.850409    1.019782   -0.590929
H        3.395343    1.245921    1.144424

31
Pd-O-t_186, G=-1009.826910 a.u.
C       -2.927973   -1.088643    0.000087
C       -1.658421   -0.496928   -0.000024
C       -1.415785    0.874522    0.000104
C       -2.557570    1.691694    0.000404
C       -3.846699    1.134430    0.000515
C       -4.048733   -0.246151    0.000343
H       -2.452453    2.772891    0.000527
H       -4.704954    1.798767    0.000740
H       -5.053748   -0.656107    0.000454
C        0.519468    2.545751    1.460417
H        1.539588    2.941295    1.480256
H       -0.184813    3.383127    1.415974
H        0.343716    1.976267    2.376637
C       -1.358357   -2.697290   -0.000307
H       -0.722073   -3.568517   -0.000492
C        0.519229    2.545095   -1.461271
H       -0.184995    3.382534   -1.417107
H        1.539374    2.940557   -1.481513
H        0.343258    1.975165   -2.377173
O       -0.683589   -1.473844   -0.000319
C       -2.695968   -2.517857   -0.000104
H       -3.439513   -3.302571   -0.000093
P        0.312909    1.449185   -0.000156
Pd       1.480080   -0.525405   -0.000088
H        3.018763   -1.995006    0.000509
C        3.873410   -1.245549    0.000824
C        3.369562    0.178771    0.000281
H        4.438420   -1.501005   -0.899317
H        4.437387   -1.500673    0.901706
H        3.570374    0.753617   -0.904496
H        3.570075    0.754214    0.904739

25
Pd-O-t_187, G=-1025.556435 a.u.
C        3.654451   -1.729078   -0.000056
C        2.293827   -1.950165   -0.000024
C        1.196502   -1.032377   -0.000016
C        4.402417   -0.520677   -0.000093
C        1.415569    0.367569    0.000063
C        3.929880    0.768166   -0.000126
C        2.570248    1.173655   -0.000079
H        4.257310   -2.633967   -0.000076
H        1.990059   -2.993769    0.000001
H        5.482354   -0.640119   -0.000087
H        4.662290    1.571006   -0.000138
C        0.759717    2.496294    0.000172
H       -0.011398    3.251510    0.000278
C        2.110925    2.536631   -0.000029
H        2.730548    3.422407   -0.000097
O        0.316237    1.196310    0.000138
S       -0.376378   -1.733121    0.000101
Pd      -1.795361    0.117278    0.000031
H       -3.417508    1.351810   -0.000254
C       -4.213672    0.523741   -0.000286
C       -3.569233   -0.831414    0.000001
H       -4.790622    0.736011   -0.903701
H       -4.791201    0.736345    0.902673
H       -3.668319   -1.425420   -0.908655
H       -3.668532   -1.425217    0.908768

23
Pd-O-t_188, G=-987.074174 a.u.
C       -0.705309    2.368339    0.000217
C       -2.052940    2.468394   -0.000126
C       -2.585650    1.120084   -0.000056
C       -1.474257    0.274269    0.000429
C       -3.861511    0.533387   -0.000357
C       -1.478554   -1.118164    0.000279
C       -2.773234   -1.668560    0.000111
C       -3.923675   -0.860131   -0.000181
H       -4.762687    1.138470   -0.000743
H        0.100183    3.085304    0.000457
H       -2.613864    3.393204   -0.000418
H       -4.895980   -1.346097   -0.000333
O       -0.308744    1.035690    0.000557
H       -2.877664   -2.749475    0.000096
S        0.019121   -2.053990    0.000052
Pd       1.530418   -0.149049   -0.000126
H        3.077778   -0.996238   -0.000676
C        3.855958   -0.038080    0.000086
C        3.113566    1.223761   -0.000128
H        4.419407   -0.265457   -0.906669
H        4.418199   -0.265935    0.907463
H        3.106856    1.810455   -0.917546
H        3.106161    1.810530    0.917229

27
Pd-O-t_189, G=-1026.737109 a.u.
C       -0.660715   -2.504627    0.407593
C       -1.999303   -2.644812    0.334461
C       -2.555039   -1.331685    0.074472
C       -1.462240   -0.461058    0.011961
C       -3.838588   -0.798142   -0.114134
C       -1.551022    0.903540   -0.230435
C       -2.838466    1.412262   -0.432231
C       -3.960665    0.568155   -0.364143
H       -4.717266   -1.433754   -0.074062
H        0.158169   -3.183647    0.583089
H       -2.542179   -3.572575    0.451299
H       -4.945492    0.995844   -0.521891
O       -0.288104   -1.164511    0.216890
H       -2.969663    2.467773   -0.649818
S       -0.067564    1.907688   -0.331781
C       -0.077070    2.764173    1.300611
H        0.829013    3.373870    1.337724
H       -0.952981    3.413494    1.351670
H       -0.083924    2.045088    2.120733
Pd       1.568146    0.003146   -0.097999
H        3.190319    0.761696   -0.349045
C        3.908205   -0.212251   -0.261922
C        3.082474   -1.395542   -0.004575
H        4.560035    0.099354    0.556529
H        4.399236   -0.178288   -1.236328
H        3.099600   -1.828903    0.995173
H        2.940856   -2.111675   -0.813695

29
Pd-O-t_190, G=-718.192733 a.u.
C       -0.677436    2.997560    0.000502
C        0.599123    3.447972    0.000172
C        0.721161    1.188742    0.000018
H        0.985925    4.455637    0.000221
N        1.433228    2.329836   -0.000023
N       -0.590824    1.604838    0.000254
C        2.893949    2.407557   -0.000689
H        3.238158    2.934170   -0.894619
H        3.238809    2.936013    0.891896
H        3.291916    1.393478    0.000232
H       -1.607926    3.540956    0.000923
C       -1.636878    0.658448    0.000032
C       -2.982380    1.019758    0.000450
N       -1.235213   -0.630345   -0.000488
C       -3.939665    0.007970    0.000234
H       -3.279448    2.061315    0.000939
C       -2.168503   -1.600847   -0.000717
C       -3.530469   -1.325613   -0.000383
H       -4.994471    0.263549    0.000558
H       -1.795093   -2.617317   -0.001216
H       -4.246251   -2.139685   -0.000584
Pd       0.869476   -0.907718   -0.000115
H        2.631425   -1.358745    0.000269
C        2.538718   -2.569987    0.000714
C        1.122337   -2.968067    0.000568
H        3.099058   -2.805796    0.907467
H        3.099459   -2.806508   -0.905603
H        0.726033   -3.406381    0.915955
H        0.726407   -3.406926   -0.914724

31
Pd-O-t_191, G=-794.404792 a.u.
C       -2.220623    1.613316    0.000029
C       -1.641700    2.856311    0.000054
C        0.076713    1.358430   -0.000072
H       -2.086302    3.839334    0.000153
N       -0.262752    2.666881    0.000022
N       -1.135270    0.724658   -0.000069
C        0.699943    3.769137   -0.000103
H        0.561361    4.383094   -0.893745
H        0.560298    4.384181    0.892620
H        1.704081    3.346776    0.000761
C       -1.279691   -0.651790   -0.000090
C       -2.578169   -1.192916    0.000046
N       -0.142781   -1.368552   -0.000210
C       -2.656206   -2.596721    0.000087
C       -0.249414   -2.708690   -0.000177
C       -1.488587   -3.353024   -0.000020
H       -3.628005   -3.081757    0.000209
H        0.679869   -3.265201   -0.000318
H       -1.524912   -4.436615    0.000019
C       -3.712485   -0.287840    0.000143
H       -4.709409   -0.716557    0.000228
C       -3.544507    1.062014    0.000129
H       -4.394490    1.735251    0.000184
Pd       1.604575   -0.123635   -0.000060
H        3.223065    0.719803    0.000130
C        3.959412   -0.241884    0.000297
C        3.167473   -1.482914    0.000194
H        4.535503   -0.047272    0.906985
H        4.535836   -0.047352   -0.906199
H        3.162521   -2.073964    0.915464
H        3.162786   -2.073988   -0.915060

27
Pd-O-t_192, G=-679.667663 a.u.
C        3.069469    0.366922    0.000268
C        0.901049    1.667308    0.000111
C        1.209996    3.017239   -0.000697
C        3.329322   -0.969970    0.000591
C        1.076247   -0.720042    0.000223
H        4.265851   -1.506098    0.000912
N        2.099871   -1.616675    0.000695
N        1.693046    0.496903    0.000085
C        1.930422   -3.060568   -0.001425
H        2.376799   -3.499197   -0.899929
H        2.397585   -3.503431    0.884253
H        0.861862   -3.277383    0.010491
C       -1.031528    2.698483   -0.000039
H       -2.107854    2.799183    0.000250
C       -0.048261    3.680315   -0.000753
H       -0.210925    4.750588   -0.001169
H        3.732767    1.217178    0.000611
H        2.193195    3.469730   -0.001145
N       -0.445664    1.461268    0.000585
Pd      -1.033459   -0.500247    0.000216
H       -1.854109   -2.193699   -0.000070
C       -2.992025   -1.845481   -0.000322
C       -3.091178   -0.361926   -0.000032
H       -3.365947   -2.338396    0.900715
H       -3.365369   -2.337948   -0.901847
H       -3.468586    0.103159    0.909836
H       -3.468023    0.103508   -0.909955

29
Pd-O-t_193, G=-755.873874 a.u.
C       -2.565945    0.946762   -0.000051
C       -1.106759   -0.971152   -0.000140
C       -2.163171   -1.878208    0.000082
C       -3.483720   -1.323135    0.000150
C       -3.683524    0.043449    0.000056
C       -2.308339    2.307910   -0.000060
C       -0.264319    1.270484   -0.000051
H       -4.352076   -1.977509    0.000252
H       -4.686738    0.455464    0.000071
H       -2.974936    3.155583   -0.000072
N       -0.922079    2.463088   -0.000053
N       -1.290945    0.380519   -0.000113
C       -0.258327    3.757059    0.000093
H       -0.535154    4.328967   -0.891535
H       -0.535467    4.328905    0.891663
H        0.818944    3.588336    0.000278
C       -0.127263   -2.883743   -0.000026
H        0.697271   -3.583574   -0.000107
C       -1.489742   -3.150558    0.000102
H       -1.942591   -4.133575    0.000190
N        0.113957   -1.514323   -0.000212
Pd       1.542154    0.024398   -0.000004
H        3.055822    1.148913    0.000281
C        3.901871    0.316477    0.000144
C        3.295445   -1.040619   -0.000013
H        4.461868    0.575287    0.902151
H        4.461766    0.575501   -0.901869
H        3.404242   -1.629101    0.910319
H        3.404184   -1.628859   -0.910508

26
Pd-O-t_194, G=-662.467662 a.u.
C       -1.447982    1.159645    0.000079
C       -2.343296    2.247403   -0.000236
C       -1.554449    3.404145   -0.000129
C       -0.214520    2.974642    0.000129
N       -0.148458    1.628684    0.000334
H       -3.425219    2.197970   -0.000393
H       -1.899213    4.430455   -0.000233
H        0.685801    3.577613    0.000263
C       -1.650411   -0.253640    0.000008
C       -2.920170   -0.879325   -0.000175
N       -0.523248   -1.039243    0.000206
C       -3.018063   -2.256220   -0.000160
H       -3.807177   -0.255306   -0.000332
C       -0.630157   -2.382027    0.000245
C       -1.849295   -3.037544    0.000063
H       -3.995194   -2.731821   -0.000311
H        0.305416   -2.929423    0.000417
H       -1.885058   -4.121226    0.000094
Pd       1.250722    0.045655    0.000051
H        2.962723    0.829818    0.000202
C        3.612949   -0.157740   -0.000242
C        2.734220   -1.361694   -0.000298
H        4.215443   -0.020780    0.901006
H        4.214923   -0.020363   -0.901772
H        2.741805   -1.964655    0.908767
H        2.741528   -1.964387   -0.909541

26
Pd-O-t_195, G=-682.705934 a.u.
C        0.507550    2.846674   -0.000533
C       -0.628143    3.587693    0.000611
C       -1.726781    2.670033    0.000914
C       -1.206233    1.407469   -0.000132
O        0.180302    1.505761   -0.001064
H        1.561792    3.072136   -0.001286
H       -0.685806    4.666844    0.001167
H       -2.775699    2.930408    0.001797
C       -1.760232    0.063286   -0.000139
C       -3.145777   -0.151571   -0.000222
N       -0.885394   -0.975700   -0.000023
C       -3.631588   -1.453156   -0.000071
H       -3.824874    0.693687   -0.000456
C       -1.368248   -2.232266    0.000057
C       -2.727708   -2.518360    0.000078
H       -4.701684   -1.635290   -0.000110
H       -0.630379   -3.027166    0.000081
H       -3.064592   -3.548917    0.000198
Pd       1.235688   -0.426895   -0.000021
H        2.205357   -1.950758    0.001075
C        3.329679   -1.497619    0.000646
C        3.249480   -0.032146   -0.000156
H        3.724424   -1.954351   -0.908820
H        3.724640   -1.953352    0.910523
H        3.514280    0.493265   -0.917729
H        3.514226    0.494239    0.916876

28
Pd-O-t_196, G=-758.892973 a.u.
C        3.589564    1.307164   -0.000343
C        2.218909    1.614923    0.000013
C        1.157893    0.693057    0.000210
C        4.192684    0.049413   -0.000588
C        1.120058   -0.692957    0.000195
C        3.616506   -1.231803   -0.000504
C        2.268296   -1.594220   -0.000138
H        4.264089    2.159939   -0.000423
H        5.279144    0.062213   -0.000877
H        4.323343   -2.059080   -0.000746
O       -0.041834    1.370147    0.000352
N       -0.035662   -1.388448    0.000579
C        0.318100   -2.716360    0.000432
H       -0.448797   -3.480232    0.000754
C        0.256579    2.732045    0.000432
C        1.590260    2.922334    0.000245
H        2.097585    3.877062    0.000247
H       -0.597554    3.390602    0.000630
C        1.691160   -2.892121    0.000030
H        2.223250   -3.833354   -0.000116
Pd      -1.799659   -0.138543    0.000165
H       -3.245404   -1.213458    0.000104
C       -4.139425   -0.389349   -0.000711
C       -3.545138    0.950007   -0.000925
H       -4.668834   -0.677913    0.909228
H       -4.667821   -0.678648   -0.911005
H       -3.601996    1.535848    0.916683
H       -3.601041    1.535158   -0.919032

24
Pd-O-t_197, G=-644.183582 a.u.
C       -0.484205    2.726355   -0.000651
C       -1.789054    3.089931    0.000890
C       -2.577340    1.890929    0.001134
C       -1.716250    0.825512   -0.000273
O       -0.411010    1.337998   -0.001574
H        0.460319    3.244157   -0.001670
H       -2.161081    4.105551    0.001730
H       -3.655474    1.824903    0.002380
C       -1.789989   -0.604424   -0.000387
C       -2.886326   -1.474582   -0.000107
N       -0.614867   -1.334629   -0.000275
C       -2.355358   -2.779597    0.000240
H       -3.931365   -1.190876   -0.000155
C       -0.965013   -2.647387    0.000106
H       -2.912167   -3.708194    0.000410
H       -0.208328   -3.422306    0.000103
Pd       1.139863   -0.191561   -0.000079
H        2.478947   -1.374407    0.001088
C        3.433059   -0.613704    0.000886
C        2.964067    0.779828    0.000167
H        3.942349   -0.949429   -0.904537
H        3.941995   -0.948605    0.906816
H        3.101144    1.355792   -0.914661
H        3.100547    1.356486    0.914649

